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_B 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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 P HA 0.472 nan 4.420 nan 0.000 0.266 2 P C -1.092 176.277 177.300 0.115 0.000 1.195 2 P CA -0.119 63.033 63.100 0.087 0.000 0.768 2 P CB 0.564 32.298 31.700 0.057 0.000 0.838 3 A N 2.301 125.203 122.820 0.137 0.000 2.401 3 A HA 0.716 5.037 4.320 0.001 0.000 0.310 3 A C -0.738 176.897 177.584 0.085 0.000 1.075 3 A CA -0.595 51.507 52.037 0.108 0.000 0.746 3 A CB 1.382 20.430 19.000 0.080 0.000 1.277 3 A HN 0.477 nan 8.150 nan 0.000 0.425 4 K N 0.477 120.923 120.400 0.077 0.000 2.422 4 K HA 0.747 5.067 4.320 0.001 0.000 0.251 4 K C -0.951 175.725 176.600 0.126 0.000 0.933 4 K CA -0.430 55.929 56.287 0.119 0.000 0.798 4 K CB 2.184 34.752 32.500 0.113 0.000 1.238 4 K HN 1.062 nan 8.250 nan 0.000 0.428 5 A N 2.124 125.075 122.820 0.218 0.000 2.469 5 A HA 0.787 5.107 4.320 0.001 0.000 0.299 5 A C -1.649 176.164 177.584 0.382 0.000 1.098 5 A CA -0.699 51.468 52.037 0.216 0.000 0.737 5 A CB 2.028 21.070 19.000 0.071 0.000 1.312 5 A HN 0.445 nan 8.150 nan 0.000 0.414 6 V N -0.219 119.853 119.914 0.262 0.000 3.049 6 V HA 0.712 4.832 4.120 0.001 0.000 0.309 6 V C -1.374 174.779 176.094 0.098 0.000 1.148 6 V CA -0.339 62.050 62.300 0.148 0.000 0.990 6 V CB 1.823 33.691 31.823 0.076 0.000 1.039 6 V HN 1.643 nan 8.190 nan 0.000 0.430 7 C N 5.543 124.837 119.300 -0.011 0.000 2.551 7 C HA 0.763 5.224 4.460 0.001 0.000 0.332 7 C C -0.969 173.962 174.990 -0.098 0.000 1.139 7 C CA -0.325 58.695 59.018 0.004 0.000 1.328 7 C CB 0.732 28.553 27.740 0.135 0.000 1.903 7 C HN 0.805 nan 8.230 nan 0.000 0.459 8 V N 7.632 127.503 119.914 -0.072 0.000 2.350 8 V HA 0.373 4.493 4.120 0.001 0.000 0.276 8 V C -0.048 176.017 176.094 -0.049 0.000 1.028 8 V CA -0.507 61.747 62.300 -0.076 0.000 0.860 8 V CB 1.108 32.897 31.823 -0.058 0.000 0.990 8 V HN 0.705 nan 8.190 nan 0.000 0.453 9 L N 5.209 126.403 121.223 -0.047 0.000 2.439 9 L HA 0.470 4.810 4.340 0.001 0.000 0.269 9 L C 0.349 177.198 176.870 -0.034 0.000 1.179 9 L CA 0.495 55.315 54.840 -0.034 0.000 0.828 9 L CB 0.302 42.346 42.059 -0.025 0.000 1.106 9 L HN 0.657 nan 8.230 nan 0.000 0.467 10 R N 0.763 121.243 120.500 -0.034 0.000 2.532 10 R HA 0.648 4.988 4.340 0.001 0.000 0.297 10 R C -0.265 176.015 176.300 -0.034 0.000 0.984 10 R CA 0.120 56.202 56.100 -0.031 0.000 0.884 10 R CB 1.776 32.059 30.300 -0.029 0.000 1.182 10 R HN 0.885 nan 8.270 nan 0.000 0.442 11 G N 2.228 111.011 108.800 -0.029 0.000 2.403 11 G HA2 -0.121 3.839 3.960 0.001 0.000 0.223 11 G HA3 -0.121 3.839 3.960 0.001 0.000 0.223 11 G C -0.560 174.326 174.900 -0.024 0.000 1.287 11 G CA -0.253 44.830 45.100 -0.028 0.000 0.982 11 G HN 0.484 nan 8.290 nan 0.000 0.471 12 D N -0.431 119.956 120.400 -0.022 0.000 2.178 12 D HA 0.120 4.761 4.640 0.001 0.000 0.201 12 D C 1.314 177.599 176.300 -0.026 0.000 0.980 12 D CA 1.413 55.403 54.000 -0.017 0.000 0.842 12 D CB 0.182 40.977 40.800 -0.009 0.000 0.948 12 D HN 0.299 nan 8.370 nan 0.000 0.472 13 V N -0.159 119.733 119.914 -0.036 0.000 3.046 13 V HA 0.485 4.605 4.120 0.001 0.000 0.316 13 V C 0.193 176.263 176.094 -0.039 0.000 1.104 13 V CA -0.802 61.470 62.300 -0.046 0.000 1.006 13 V CB 2.207 33.984 31.823 -0.076 0.000 1.058 13 V HN 0.110 nan 8.190 nan 0.000 0.440 14 S N 0.446 116.122 115.700 -0.039 0.000 2.726 14 S HA 1.030 5.500 4.470 0.001 0.000 0.308 14 S C -0.205 174.371 174.600 -0.039 0.000 1.115 14 S CA -0.178 58.001 58.200 -0.035 0.000 0.965 14 S CB 2.055 65.238 63.200 -0.029 0.000 1.145 14 S HN 2.059 nan 8.310 nan 0.000 0.532 15 G N -0.423 108.351 108.800 -0.042 0.000 2.337 15 G HA2 0.401 4.361 3.960 0.001 0.000 0.310 15 G HA3 0.401 4.361 3.960 0.001 0.000 0.310 15 G C -1.343 173.505 174.900 -0.087 0.000 1.534 15 G CA -0.749 44.319 45.100 -0.053 0.000 0.982 15 G HN 0.833 nan 8.290 nan 0.000 0.672 16 T N 0.378 114.853 114.554 -0.132 0.000 2.792 16 T HA 0.632 4.982 4.350 0.001 0.000 0.280 16 T C -0.244 174.213 174.700 -0.406 0.000 0.990 16 T CA -0.441 61.486 62.100 -0.287 0.000 0.960 16 T CB 1.710 70.375 68.868 -0.338 0.000 0.939 16 T HN 0.747 nan 8.240 nan 0.000 0.439 17 V N 4.518 124.160 119.914 -0.454 0.000 2.495 17 V HA 0.585 4.706 4.120 0.001 0.000 0.298 17 V C -0.827 174.875 176.094 -0.653 0.000 1.031 17 V CA -0.844 61.203 62.300 -0.423 0.000 0.871 17 V CB 1.099 32.800 31.823 -0.204 0.000 0.988 17 V HN 0.780 nan 8.190 nan 0.000 0.432 18 F N 3.878 123.653 119.950 -0.292 0.000 2.470 18 F HA 0.744 5.271 4.527 0.000 0.000 0.329 18 F C -0.375 175.152 175.800 -0.455 0.000 1.072 18 F CA -0.661 57.206 58.000 -0.222 0.000 0.989 18 F CB 1.625 40.575 39.000 -0.083 0.000 1.193 18 F HN 0.282 nan 8.300 nan 0.000 0.481 19 F N 0.766 120.848 119.950 0.220 0.000 2.539 19 F HA 0.401 4.929 4.527 0.001 0.000 0.318 19 F C -0.565 175.298 175.800 0.105 0.000 1.135 19 F CA -0.943 57.134 58.000 0.128 0.000 0.915 19 F CB 1.534 40.575 39.000 0.068 0.000 1.176 19 F HN 0.334 nan 8.300 nan 0.000 0.440 20 D N 2.535 123.078 120.400 0.238 0.000 2.619 20 D HA 0.299 4.940 4.640 0.001 0.000 0.241 20 D C -1.325 175.057 176.300 0.137 0.000 1.087 20 D CA -0.464 53.627 54.000 0.153 0.000 0.851 20 D CB 2.877 43.734 40.800 0.094 0.000 1.474 20 D HN 0.539 nan 8.370 nan 0.000 0.478 21 Q N 1.710 121.583 119.800 0.122 0.000 2.275 21 Q HA 0.076 4.416 4.340 0.001 0.000 0.258 21 Q C 0.009 176.083 176.000 0.123 0.000 0.960 21 Q CA -0.418 55.461 55.803 0.126 0.000 0.801 21 Q CB 2.258 31.083 28.738 0.146 0.000 1.302 21 Q HN 0.258 nan 8.270 nan 0.000 0.433 22 Q N 2.159 122.014 119.800 0.091 0.000 2.046 22 Q HA -0.026 4.314 4.340 0.001 0.000 0.200 22 Q C -0.675 175.364 176.000 0.064 0.000 0.975 22 Q CA 2.140 57.984 55.803 0.068 0.000 0.836 22 Q CB 0.518 29.284 28.738 0.047 0.000 0.896 22 Q HN 0.682 nan 8.270 nan 0.000 0.428 23 D N -1.932 118.504 120.400 0.059 0.000 2.566 23 D HA 0.191 4.831 4.640 0.001 0.000 0.254 23 D C -0.165 176.151 176.300 0.027 0.000 1.090 23 D CA -0.579 53.432 54.000 0.017 0.000 1.034 23 D CB 0.831 41.631 40.800 0.000 0.000 1.434 23 D HN -0.016 nan 8.370 nan 0.000 0.509 24 E N -0.250 119.904 120.200 -0.076 0.000 2.338 24 E HA -0.112 4.239 4.350 0.001 0.000 0.197 24 E C 0.782 177.401 176.600 0.031 0.000 1.007 24 E CA 0.789 57.160 56.400 -0.048 0.000 0.849 24 E CB 0.152 29.747 29.700 -0.175 0.000 0.774 24 E HN 0.259 nan 8.360 nan 0.000 0.506 25 K N 0.553 120.964 120.400 0.019 0.000 2.361 25 K HA 0.058 4.378 4.320 0.001 0.000 0.194 25 K C 0.890 177.513 176.600 0.039 0.000 1.032 25 K CA 0.056 56.358 56.287 0.026 0.000 1.048 25 K CB 0.685 33.192 32.500 0.011 0.000 0.842 25 K HN -0.020 nan 8.250 nan 0.000 0.526 26 S N 1.646 117.376 115.700 0.051 0.000 2.632 26 S HA 0.395 4.866 4.470 0.001 0.000 0.271 26 S C -2.612 172.031 174.600 0.071 0.000 1.260 26 S CA -1.536 56.697 58.200 0.055 0.000 1.010 26 S CB 1.278 64.510 63.200 0.053 0.000 0.965 26 S HN -0.188 nan 8.310 nan 0.000 0.534 27 P HA 0.323 nan 4.420 nan 0.000 0.274 27 P C -1.003 176.354 177.300 0.094 0.000 1.256 27 P CA -0.703 62.442 63.100 0.075 0.000 0.795 27 P CB 0.328 32.066 31.700 0.063 0.000 1.038 28 V N 1.461 121.443 119.914 0.113 0.000 2.407 28 V HA 0.170 4.290 4.120 0.001 0.000 0.278 28 V C 0.161 176.341 176.094 0.144 0.000 1.037 28 V CA -0.530 61.859 62.300 0.148 0.000 0.900 28 V CB 1.520 33.458 31.823 0.192 0.000 0.983 28 V HN 0.198 nan 8.190 nan 0.000 0.459 29 V N 6.142 126.133 119.914 0.129 0.000 2.432 29 V HA 0.342 4.463 4.120 0.001 0.000 0.275 29 V C -0.017 176.134 176.094 0.095 0.000 1.043 29 V CA -0.433 61.925 62.300 0.096 0.000 0.925 29 V CB 1.589 33.450 31.823 0.063 0.000 0.985 29 V HN 0.619 nan 8.190 nan 0.000 0.466 30 V N 5.014 124.964 119.914 0.060 0.000 2.370 30 V HA 0.657 4.777 4.120 0.001 0.000 0.283 30 V C 0.291 176.354 176.094 -0.051 0.000 1.023 30 V CA -0.179 62.090 62.300 -0.052 0.000 0.857 30 V CB 1.204 33.026 31.823 -0.001 0.000 0.985 30 V HN 1.029 nan 8.190 nan 0.000 0.443 31 S N 3.045 118.709 115.700 -0.059 0.000 2.841 31 S HA 1.049 5.519 4.470 0.001 0.000 0.318 31 S C 0.152 174.787 174.600 0.059 0.000 1.127 31 S CA -0.127 58.081 58.200 0.014 0.000 0.883 31 S CB 1.940 65.168 63.200 0.047 0.000 1.271 31 S HN 2.047 nan 8.310 nan 0.000 0.567 32 G N -0.150 108.721 108.800 0.118 0.000 2.472 32 G HA2 0.245 4.205 3.960 0.001 0.000 0.205 32 G HA3 0.245 4.205 3.960 0.001 0.000 0.205 32 G C -0.897 174.010 174.900 0.012 0.000 1.270 32 G CA -0.039 45.138 45.100 0.128 0.000 0.974 32 G HN 1.321 nan 8.290 nan 0.000 0.542 33 E N -1.744 118.442 120.200 -0.022 0.000 2.380 33 E HA 0.534 4.884 4.350 0.001 0.000 0.281 33 E C -1.665 174.900 176.600 -0.057 0.000 0.999 33 E CA -0.850 55.524 56.400 -0.044 0.000 0.800 33 E CB 2.110 31.800 29.700 -0.017 0.000 1.228 33 E HN 0.968 nan 8.360 nan 0.000 0.436 34 V N 2.750 122.620 119.914 -0.073 0.000 2.487 34 V HA 0.365 4.485 4.120 0.001 0.000 0.298 34 V C -0.907 175.147 176.094 -0.068 0.000 1.028 34 V CA -0.787 61.471 62.300 -0.070 0.000 0.860 34 V CB 1.513 33.283 31.823 -0.088 0.000 0.991 34 V HN 0.634 nan 8.190 nan 0.000 0.427 35 Q N 2.279 122.045 119.800 -0.055 0.000 2.307 35 Q HA 0.700 5.040 4.340 0.001 0.000 0.262 35 Q C 0.799 176.768 176.000 -0.052 0.000 0.961 35 Q CA 0.353 56.128 55.803 -0.047 0.000 0.882 35 Q CB 1.690 30.409 28.738 -0.032 0.000 1.264 35 Q HN 1.115 nan 8.270 nan 0.000 0.446 36 G N 1.650 110.420 108.800 -0.051 0.000 2.184 36 G HA2 -0.210 3.750 3.960 0.001 0.000 0.206 36 G HA3 -0.210 3.750 3.960 0.001 0.000 0.206 36 G C -0.225 174.637 174.900 -0.063 0.000 0.995 36 G CA -0.696 44.377 45.100 -0.046 0.000 0.651 36 G HN 0.466 nan 8.290 nan 0.000 0.511 37 L N 2.539 123.698 121.223 -0.107 0.000 2.453 37 L HA 0.367 4.707 4.340 0.001 0.000 0.272 37 L C 1.685 178.535 176.870 -0.033 0.000 1.182 37 L CA 0.418 55.148 54.840 -0.183 0.000 0.858 37 L CB 0.569 42.431 42.059 -0.329 0.000 1.120 37 L HN 0.426 nan 8.230 nan 0.000 0.474 38 T N 0.674 115.269 114.554 0.069 0.000 2.926 38 T HA 0.072 4.423 4.350 0.001 0.000 0.307 38 T C 0.159 175.000 174.700 0.235 0.000 1.059 38 T CA -0.800 61.396 62.100 0.159 0.000 1.122 38 T CB 0.723 69.697 68.868 0.177 0.000 0.972 38 T HN 0.501 nan 8.240 nan 0.000 0.545 39 K N 1.367 121.839 120.400 0.119 0.000 2.524 39 K HA 0.357 4.677 4.320 0.001 0.000 0.279 39 K C 0.907 177.553 176.600 0.077 0.000 0.993 39 K CA 1.257 57.596 56.287 0.086 0.000 1.030 39 K CB -0.627 31.899 32.500 0.044 0.000 0.891 39 K HN 1.163 nan 8.250 nan 0.000 0.488 40 G N 2.463 111.298 108.800 0.058 0.000 2.422 40 G HA2 -0.162 3.798 3.960 0.001 0.000 0.607 40 G HA3 -0.162 3.798 3.960 0.001 0.000 0.607 40 G C -1.408 173.493 174.900 0.002 0.000 1.270 40 G CA -0.844 44.256 45.100 -0.001 0.000 0.992 40 G HN 0.556 nan 8.290 nan 0.000 0.499 41 K N 0.523 120.881 120.400 -0.070 0.000 2.174 41 K HA 0.547 4.868 4.320 0.001 0.000 0.275 41 K C -0.529 175.963 176.600 -0.181 0.000 1.015 41 K CA -0.460 55.803 56.287 -0.040 0.000 0.933 41 K CB 0.774 33.264 32.500 -0.017 0.000 1.025 41 K HN 0.545 nan 8.250 nan 0.000 0.463 42 H N 0.267 119.361 119.070 0.040 0.000 2.689 42 H HA 0.141 4.698 4.556 0.000 0.000 0.346 42 H C 0.031 175.422 175.328 0.105 0.000 1.037 42 H CA -0.883 55.215 56.048 0.084 0.000 1.234 42 H CB 1.876 31.684 29.762 0.077 0.000 1.572 42 H HN 0.880 nan 8.280 nan 0.000 0.524 43 G N 2.045 110.983 108.800 0.231 0.000 2.265 43 G HA2 0.082 4.042 3.960 0.001 0.000 0.240 43 G HA3 0.082 4.042 3.960 0.001 0.000 0.240 43 G C -0.843 174.089 174.900 0.053 0.000 1.270 43 G CA 0.207 45.362 45.100 0.092 0.000 0.901 43 G HN 0.396 nan 8.290 nan 0.000 0.507 44 F N 3.082 122.700 119.950 -0.553 0.000 2.610 44 F HA 0.468 4.996 4.527 0.001 0.000 0.355 44 F C -0.335 175.201 175.800 -0.441 0.000 1.140 44 F CA -0.966 56.847 58.000 -0.313 0.000 1.037 44 F CB 1.167 40.101 39.000 -0.111 0.000 1.287 44 F HN 0.610 nan 8.300 nan 0.000 0.457 45 H N 2.733 121.773 119.070 -0.049 0.000 2.806 45 H HA 0.586 5.142 4.556 0.000 0.000 0.367 45 H C -1.106 174.228 175.328 0.010 0.000 1.136 45 H CA -1.312 54.695 56.048 -0.070 0.000 1.178 45 H CB 1.986 31.599 29.762 -0.248 0.000 1.718 45 H HN 0.179 nan 8.280 nan 0.000 0.540 46 V N 3.550 123.539 119.914 0.124 0.000 2.455 46 V HA 0.072 4.192 4.120 0.001 0.000 0.273 46 V C 0.319 176.548 176.094 0.224 0.000 1.045 46 V CA -0.173 62.208 62.300 0.133 0.000 0.976 46 V CB -0.175 31.683 31.823 0.059 0.000 0.993 46 V HN 0.754 nan 8.190 nan 0.000 0.475 47 H N 2.842 121.962 119.070 0.083 0.000 2.496 47 H HA 0.223 4.780 4.556 0.001 0.000 0.342 47 H C 0.879 176.182 175.328 -0.041 0.000 1.170 47 H CA -0.482 55.625 56.048 0.098 0.000 1.274 47 H CB 2.198 32.034 29.762 0.124 0.000 1.538 47 H HN 0.729 nan 8.280 nan 0.000 0.542 48 E N 1.758 121.934 120.200 -0.041 0.000 2.051 48 E HA -0.118 4.232 4.350 0.001 0.000 0.192 48 E C -0.456 175.852 176.600 -0.487 0.000 0.991 48 E CA 1.095 57.273 56.400 -0.370 0.000 0.799 48 E CB 0.248 29.502 29.700 -0.743 0.000 0.748 48 E HN 0.251 nan 8.360 nan 0.000 0.449 49 F N -0.636 119.329 119.950 0.024 0.000 2.443 49 F HA 0.405 4.933 4.527 0.000 0.000 0.335 49 F C 0.996 176.776 175.800 -0.033 0.000 1.104 49 F CA -0.708 57.282 58.000 -0.017 0.000 1.013 49 F CB 1.817 40.818 39.000 0.002 0.000 1.136 49 F HN -0.117 nan 8.300 nan 0.000 0.470 50 G N 1.272 110.153 108.800 0.135 0.000 3.530 50 G HA2 0.043 4.003 3.960 0.001 0.000 0.269 50 G HA3 0.043 4.003 3.960 0.001 0.000 0.269 50 G C -0.631 174.298 174.900 0.048 0.000 1.314 50 G CA -0.123 45.004 45.100 0.045 0.000 1.441 50 G HN 0.499 nan 8.290 nan 0.000 0.595 51 D N 0.294 120.741 120.400 0.079 0.000 2.392 51 D HA 0.127 4.767 4.640 0.001 0.000 0.228 51 D C 0.154 176.465 176.300 0.018 0.000 1.074 51 D CA -0.685 53.334 54.000 0.030 0.000 0.838 51 D CB 1.158 41.959 40.800 0.003 0.000 1.067 51 D HN 0.068 nan 8.370 nan 0.000 0.511 52 N N 2.007 120.706 118.700 -0.002 0.000 2.273 52 N HA -0.028 4.712 4.740 0.001 0.000 0.231 52 N C 1.176 176.677 175.510 -0.014 0.000 1.134 52 N CA 0.206 53.251 53.050 -0.010 0.000 0.856 52 N CB 0.320 38.798 38.487 -0.014 0.000 1.068 52 N HN 0.372 nan 8.380 nan 0.000 0.510 53 T N -3.120 111.424 114.554 -0.016 0.000 2.915 53 T HA -0.052 4.298 4.350 0.001 0.000 0.269 53 T C 0.899 175.589 174.700 -0.017 0.000 1.071 53 T CA 0.839 62.927 62.100 -0.020 0.000 1.132 53 T CB -0.171 68.681 68.868 -0.027 0.000 0.878 53 T HN 0.091 nan 8.240 nan 0.000 0.479 54 N N 1.091 119.783 118.700 -0.014 0.000 2.696 54 N HA 0.399 5.139 4.740 0.001 0.000 0.308 54 N C 0.861 176.364 175.510 -0.011 0.000 1.915 54 N CA 0.473 53.517 53.050 -0.011 0.000 0.906 54 N CB 0.177 38.660 38.487 -0.008 0.000 1.284 54 N HN 0.538 nan 8.380 nan 0.000 0.488 55 G N 0.762 109.553 108.800 -0.016 0.000 2.634 55 G HA2 -0.382 3.578 3.960 0.001 0.000 0.309 55 G HA3 -0.382 3.578 3.960 0.001 0.000 0.309 55 G C 1.012 175.894 174.900 -0.030 0.000 1.265 55 G CA 0.491 45.577 45.100 -0.023 0.000 0.998 55 G HN 0.497 nan 8.290 nan 0.000 0.551 56 c N 0.611 119.183 118.600 -0.045 0.000 2.594 56 c HA 0.295 4.865 4.570 0.001 0.000 0.265 56 c C 2.996 177.054 174.090 -0.053 0.000 1.351 56 c CA 1.354 57.637 56.329 -0.076 0.000 1.744 56 c CB -1.238 41.195 42.510 -0.128 0.000 1.890 56 c HN 0.788 nan 8.230 nan 0.000 0.551 57 T N 1.756 116.300 114.554 -0.016 0.000 2.821 57 T HA -0.132 4.219 4.350 0.001 0.000 0.267 57 T C 1.900 176.627 174.700 0.045 0.000 1.046 57 T CA 2.008 64.118 62.100 0.016 0.000 1.139 57 T CB -0.310 68.568 68.868 0.016 0.000 0.871 57 T HN 0.736 nan 8.240 nan 0.000 0.454 58 S N 1.365 117.085 115.700 0.034 0.000 2.607 58 S HA 0.299 4.770 4.470 0.001 0.000 0.224 58 S C 2.044 176.718 174.600 0.124 0.000 0.969 58 S CA 0.365 58.594 58.200 0.048 0.000 0.927 58 S CB -0.328 62.876 63.200 0.007 0.000 0.772 58 S HN 0.475 nan 8.310 nan 0.000 0.533 59 A N 1.376 124.275 122.820 0.131 0.000 2.168 59 A HA 0.510 4.830 4.320 0.001 0.000 0.215 59 A C 1.585 179.370 177.584 0.335 0.000 1.152 59 A CA 0.603 52.759 52.037 0.198 0.000 0.716 59 A CB -1.217 17.818 19.000 0.058 0.000 0.794 59 A HN 1.377 nan 8.150 nan 0.000 0.465 60 G N -1.529 107.474 108.800 0.339 0.000 2.642 60 G HA2 0.233 4.194 3.960 0.001 0.000 0.231 60 G HA3 0.233 4.194 3.960 0.001 0.000 0.231 60 G C 0.399 175.451 174.900 0.252 0.000 1.338 60 G CA -0.205 45.092 45.100 0.329 0.000 0.883 60 G HN 1.621 nan 8.290 nan 0.000 0.570 61 A N -1.072 121.793 122.820 0.076 0.000 2.250 61 A HA 0.697 5.018 4.320 0.001 0.000 0.283 61 A C 0.598 178.048 177.584 -0.223 0.000 1.206 61 A CA 0.438 52.416 52.037 -0.098 0.000 0.840 61 A CB -0.070 18.805 19.000 -0.209 0.000 1.220 61 A HN 1.104 nan 8.150 nan 0.000 0.505 62 H N -0.928 117.832 119.070 -0.517 0.000 3.064 62 H HA 0.055 4.612 4.556 0.000 0.000 0.329 62 H C -0.328 174.815 175.328 -0.307 0.000 1.020 62 H CA -0.073 55.656 56.048 -0.531 0.000 1.402 62 H CB 0.154 29.687 29.762 -0.382 0.000 1.379 62 H HN 0.489 nan 8.280 nan 0.000 0.594 63 F N 3.614 123.465 119.950 -0.165 0.000 2.590 63 F HA -0.050 4.477 4.527 -0.000 0.000 0.389 63 F C 0.212 175.922 175.800 -0.151 0.000 1.049 63 F CA -0.243 57.653 58.000 -0.173 0.000 1.199 63 F CB -0.081 38.847 39.000 -0.120 0.000 1.058 63 F HN 0.520 nan 8.300 nan 0.000 0.556 64 N N 7.936 126.315 118.700 -0.535 0.000 2.666 64 N HA 0.283 5.023 4.740 0.001 0.000 0.253 64 N C -2.245 173.018 175.510 -0.412 0.000 1.621 64 N CA -1.417 51.348 53.050 -0.475 0.000 0.785 64 N CB 0.647 38.852 38.487 -0.469 0.000 1.332 64 N HN 0.229 nan 8.380 nan 0.000 0.514 65 P HA -0.046 nan 4.420 nan 0.000 0.221 65 P C 0.472 177.668 177.300 -0.174 0.000 1.150 65 P CA 1.027 63.944 63.100 -0.305 0.000 0.800 65 P CB 0.588 32.098 31.700 -0.317 0.000 0.787 66 E N -0.135 119.960 120.200 -0.174 0.000 2.481 66 E HA -0.005 4.346 4.350 0.001 0.000 0.195 66 E C 0.430 176.994 176.600 -0.060 0.000 1.047 66 E CA 0.110 56.454 56.400 -0.093 0.000 0.867 66 E CB -0.384 29.268 29.700 -0.079 0.000 0.858 66 E HN 0.099 nan 8.360 nan 0.000 0.513 67 K N 1.701 122.058 120.400 -0.071 0.000 3.451 67 K HA -0.173 4.147 4.320 0.001 0.000 0.273 67 K C -0.029 176.578 176.600 0.012 0.000 0.944 67 K CA 0.617 56.882 56.287 -0.036 0.000 0.734 67 K CB -1.332 31.146 32.500 -0.036 0.000 1.437 67 K HN 0.231 nan 8.250 nan 0.000 0.454 68 Q N 0.298 120.136 119.800 0.064 0.000 2.207 68 Q HA 0.312 4.652 4.340 0.001 0.000 0.237 68 Q C 0.340 176.405 176.000 0.109 0.000 0.998 68 Q CA -0.647 55.189 55.803 0.054 0.000 0.951 68 Q CB 1.009 29.750 28.738 0.004 0.000 1.213 68 Q HN 0.139 nan 8.270 nan 0.000 0.499 69 D N 0.472 120.867 120.400 -0.007 0.000 2.360 69 D HA 0.043 4.683 4.640 0.001 0.000 0.242 69 D C -0.018 176.050 176.300 -0.385 0.000 1.184 69 D CA 0.077 54.043 54.000 -0.056 0.000 0.930 69 D CB 0.375 41.140 40.800 -0.058 0.000 1.161 69 D HN 0.379 nan 8.370 nan 0.000 0.447 70 H N -1.027 117.704 119.070 -0.565 0.000 2.815 70 H HA 0.417 4.973 4.556 0.001 0.000 0.350 70 H C 0.176 175.284 175.328 -0.368 0.000 1.080 70 H CA 0.611 56.206 56.048 -0.755 0.000 1.433 70 H CB 0.485 30.069 29.762 -0.296 0.000 1.432 70 H HN 0.385 nan 8.280 nan 0.000 0.592 71 G N 1.691 109.895 108.800 -0.994 0.000 2.721 71 G HA2 0.491 4.452 3.960 0.001 0.000 0.296 71 G HA3 0.491 4.452 3.960 0.001 0.000 0.296 71 G C -0.380 174.163 174.900 -0.595 0.000 1.383 71 G CA -0.561 44.178 45.100 -0.601 0.000 0.788 71 G HN 0.896 nan 8.290 nan 0.000 0.500 72 G N -0.751 107.888 108.800 -0.268 0.000 2.562 72 G HA2 0.522 4.483 3.960 0.001 0.000 0.275 72 G HA3 0.522 4.483 3.960 0.001 0.000 0.275 72 G C -0.847 173.989 174.900 -0.108 0.000 1.196 72 G CA -0.765 44.254 45.100 -0.136 0.000 0.908 72 G HN 0.360 nan 8.290 nan 0.000 0.524 73 P HA -0.114 nan 4.420 nan 0.000 0.220 73 P C 1.663 178.949 177.300 -0.023 0.000 1.148 73 P CA 1.725 64.816 63.100 -0.015 0.000 0.803 73 P CB 0.196 31.913 31.700 0.029 0.000 0.782 74 S N -2.291 113.393 115.700 -0.026 0.000 2.548 74 S HA 0.109 4.580 4.470 0.001 0.000 0.215 74 S C 0.995 175.572 174.600 -0.039 0.000 0.976 74 S CA -0.331 57.854 58.200 -0.024 0.000 0.908 74 S CB -0.839 62.352 63.200 -0.014 0.000 0.781 74 S HN -0.059 nan 8.310 nan 0.000 0.519 75 S N 1.867 117.530 115.700 -0.062 0.000 2.562 75 S HA 0.519 4.989 4.470 0.001 0.000 0.281 75 S C 1.489 176.048 174.600 -0.070 0.000 1.333 75 S CA 0.025 58.181 58.200 -0.074 0.000 1.052 75 S CB 1.055 64.187 63.200 -0.113 0.000 0.884 75 S HN 0.612 nan 8.310 nan 0.000 0.506 76 A N 3.402 126.188 122.820 -0.057 0.000 1.972 76 A HA 0.057 4.377 4.320 0.001 0.000 0.219 76 A C 0.776 178.322 177.584 -0.062 0.000 1.169 76 A CA 0.923 52.930 52.037 -0.050 0.000 0.635 76 A CB -0.171 18.806 19.000 -0.039 0.000 0.810 76 A HN 0.600 nan 8.150 nan 0.000 0.446 77 V N 1.265 121.131 119.914 -0.080 0.000 2.347 77 V HA 0.586 4.707 4.120 0.001 0.000 0.280 77 V C -0.036 175.964 176.094 -0.157 0.000 1.021 77 V CA -0.507 61.735 62.300 -0.097 0.000 0.847 77 V CB 0.662 32.434 31.823 -0.084 0.000 0.990 77 V HN 0.771 nan 8.190 nan 0.000 0.444 78 R N 2.234 122.631 120.500 -0.171 0.000 2.733 78 R HA 0.586 4.926 4.340 0.001 0.000 0.272 78 R C -1.220 174.966 176.300 -0.190 0.000 1.029 78 R CA -1.100 54.841 56.100 -0.266 0.000 0.888 78 R CB 1.356 31.530 30.300 -0.210 0.000 1.251 78 R HN 0.642 nan 8.270 nan 0.000 0.464 79 H N -0.396 118.609 119.070 -0.108 0.000 2.505 79 H HA 0.165 4.721 4.556 0.000 0.000 0.351 79 H C 1.030 176.287 175.328 -0.118 0.000 1.151 79 H CA -0.782 55.204 56.048 -0.104 0.000 1.339 79 H CB 1.790 31.532 29.762 -0.033 0.000 1.483 79 H HN 0.268 nan 8.280 nan 0.000 0.558 80 V N 2.268 122.144 119.914 -0.064 0.000 2.380 80 V HA -0.232 3.888 4.120 0.001 0.000 0.251 80 V C 2.249 178.368 176.094 0.041 0.000 1.063 80 V CA 2.401 64.647 62.300 -0.091 0.000 1.055 80 V CB -0.697 30.940 31.823 -0.309 0.000 0.657 80 V HN 1.080 nan 8.190 nan 0.000 0.455 81 G N -0.835 108.017 108.800 0.086 0.000 2.920 81 G HA2 -0.060 3.900 3.960 0.001 0.000 0.208 81 G HA3 -0.060 3.900 3.960 0.001 0.000 0.208 81 G C 0.155 175.127 174.900 0.120 0.000 1.159 81 G CA -0.102 45.093 45.100 0.157 0.000 0.784 81 G HN 0.446 nan 8.290 nan 0.000 0.535 82 D N 0.912 121.374 120.400 0.103 0.000 2.435 82 D HA 0.192 4.832 4.640 0.001 0.000 0.230 82 D C 1.041 177.414 176.300 0.122 0.000 1.215 82 D CA 0.022 54.089 54.000 0.111 0.000 0.947 82 D CB 1.081 41.841 40.800 -0.066 0.000 1.048 82 D HN 0.139 nan 8.370 nan 0.000 0.512 83 L N 1.249 122.581 121.223 0.182 0.000 2.741 83 L HA 0.243 4.583 4.340 0.001 0.000 0.237 83 L C 1.591 178.581 176.870 0.199 0.000 1.178 83 L CA -0.310 54.647 54.840 0.195 0.000 0.973 83 L CB -0.222 41.999 42.059 0.269 0.000 1.255 83 L HN 0.516 nan 8.230 nan 0.000 0.498 84 G N 1.392 110.289 108.800 0.162 0.000 2.523 84 G HA2 -0.304 3.656 3.960 0.001 0.000 0.271 84 G HA3 -0.304 3.656 3.960 0.001 0.000 0.271 84 G C -0.239 174.728 174.900 0.112 0.000 1.146 84 G CA -0.001 45.176 45.100 0.129 0.000 0.961 84 G HN 0.457 nan 8.290 nan 0.000 0.549 85 N N 0.313 119.061 118.700 0.080 0.000 2.238 85 N HA 0.624 5.364 4.740 0.001 0.000 0.302 85 N C -0.156 175.334 175.510 -0.033 0.000 1.072 85 N CA -0.314 52.770 53.050 0.055 0.000 0.792 85 N CB 2.062 40.577 38.487 0.046 0.000 1.425 85 N HN 0.855 nan 8.380 nan 0.000 0.478 86 I N -1.793 118.723 120.570 -0.090 0.000 2.359 86 I HA 0.539 4.710 4.170 0.001 0.000 0.294 86 I C -0.426 175.671 176.117 -0.033 0.000 0.987 86 I CA -0.596 60.582 61.300 -0.203 0.000 1.225 86 I CB 1.634 39.336 38.000 -0.496 0.000 1.366 86 I HN 0.472 nan 8.210 nan 0.000 0.466 87 E N 4.967 125.145 120.200 -0.037 0.000 2.165 87 E HA 0.661 5.011 4.350 0.001 0.000 0.266 87 E C -0.929 175.680 176.600 0.016 0.000 0.889 87 E CA -0.905 55.508 56.400 0.023 0.000 0.756 87 E CB 1.757 31.459 29.700 0.004 0.000 1.131 87 E HN 0.890 nan 8.360 nan 0.000 0.411 88 A N 5.330 128.191 122.820 0.067 0.000 2.309 88 A HA 0.229 4.550 4.320 0.001 0.000 0.290 88 A C 0.770 178.372 177.584 0.030 0.000 1.206 88 A CA -0.376 51.683 52.037 0.037 0.000 0.850 88 A CB 0.272 19.307 19.000 0.058 0.000 1.118 88 A HN 1.005 nan 8.150 nan 0.000 0.523 89 I N 0.991 121.567 120.570 0.009 0.000 2.315 89 I HA -0.043 4.127 4.170 0.001 0.000 0.248 89 I C 1.049 177.173 176.117 0.011 0.000 1.117 89 I CA 1.411 62.715 61.300 0.007 0.000 1.404 89 I CB 0.048 38.047 38.000 -0.002 0.000 1.071 89 I HN 0.846 nan 8.210 nan 0.000 0.419 90 E N 0.138 120.345 120.200 0.012 0.000 2.456 90 E HA 0.191 4.541 4.350 0.001 0.000 0.276 90 E C -1.330 175.281 176.600 0.019 0.000 0.981 90 E CA -0.755 55.653 56.400 0.014 0.000 0.814 90 E CB 0.755 30.459 29.700 0.007 0.000 1.382 90 E HN -0.145 nan 8.360 nan 0.000 0.459 91 D N 0.361 120.773 120.400 0.020 0.000 2.399 91 D HA 0.149 4.790 4.640 0.001 0.000 0.241 91 D C -0.248 176.057 176.300 0.009 0.000 1.133 91 D CA 0.755 54.767 54.000 0.021 0.000 0.890 91 D CB 0.495 41.307 40.800 0.021 0.000 1.201 91 D HN 0.500 nan 8.370 nan 0.000 0.432 92 S N 0.119 115.821 115.700 0.004 0.000 3.559 92 S HA -0.103 4.367 4.470 0.001 0.000 0.369 92 S C 0.502 175.097 174.600 -0.009 0.000 0.987 92 S CA 0.601 58.798 58.200 -0.005 0.000 1.187 92 S CB -1.242 61.958 63.200 -0.001 0.000 0.914 92 S HN 0.709 nan 8.310 nan 0.000 0.480 93 G N -0.702 108.090 108.800 -0.014 0.000 3.257 93 G HA2 0.696 4.657 3.960 0.001 0.000 0.205 93 G HA3 0.696 4.657 3.960 0.001 0.000 0.205 93 G C -0.726 174.159 174.900 -0.025 0.000 1.234 93 G CA 0.002 45.092 45.100 -0.016 0.000 0.918 93 G HN 0.908 nan 8.290 nan 0.000 0.602 94 V N 0.459 120.358 119.914 -0.025 0.000 2.378 94 V HA 0.672 4.792 4.120 0.001 0.000 0.288 94 V C -0.686 175.385 176.094 -0.039 0.000 1.016 94 V CA -0.348 61.933 62.300 -0.031 0.000 0.840 94 V CB 1.244 33.054 31.823 -0.022 0.000 0.994 94 V HN 0.617 nan 8.190 nan 0.000 0.431 95 T N 6.670 121.190 114.554 -0.057 0.000 2.770 95 T HA 0.371 4.721 4.350 0.001 0.000 0.297 95 T C -0.249 174.398 174.700 -0.088 0.000 0.997 95 T CA -0.361 61.695 62.100 -0.074 0.000 0.949 95 T CB 0.934 69.744 68.868 -0.097 0.000 0.941 95 T HN 0.718 nan 8.240 nan 0.000 0.457 96 K N 2.833 123.187 120.400 -0.076 0.000 2.379 96 K HA 0.307 4.627 4.320 0.001 0.000 0.284 96 K C -0.520 176.008 176.600 -0.120 0.000 1.044 96 K CA -0.160 56.082 56.287 -0.075 0.000 0.974 96 K CB 0.355 32.824 32.500 -0.052 0.000 0.962 96 K HN 0.334 nan 8.250 nan 0.000 0.474 97 V N 3.386 123.223 119.914 -0.128 0.000 2.407 97 V HA 0.324 4.444 4.120 0.001 0.000 0.278 97 V C -0.157 175.877 176.094 -0.100 0.000 1.037 97 V CA -0.408 61.783 62.300 -0.181 0.000 0.900 97 V CB 1.261 32.960 31.823 -0.207 0.000 0.983 97 V HN 0.759 nan 8.190 nan 0.000 0.459 98 S N 6.251 121.896 115.700 -0.092 0.000 2.385 98 S HA 0.616 5.086 4.470 0.001 0.000 0.191 98 S C -0.977 173.611 174.600 -0.020 0.000 1.196 98 S CA -0.383 57.792 58.200 -0.043 0.000 1.178 98 S CB -0.100 63.077 63.200 -0.037 0.000 1.258 98 S HN 0.553 nan 8.310 nan 0.000 0.430 99 I N 2.817 123.393 120.570 0.009 0.000 2.647 99 I HA 0.504 4.675 4.170 0.001 0.000 0.295 99 I C -0.355 175.799 176.117 0.062 0.000 1.078 99 I CA -0.611 60.716 61.300 0.045 0.000 1.048 99 I CB 2.324 40.383 38.000 0.097 0.000 1.239 99 I HN 0.430 nan 8.210 nan 0.000 0.421 100 Q N 4.308 124.145 119.800 0.061 0.000 2.330 100 Q HA 0.438 4.779 4.340 0.001 0.000 0.269 100 Q C -1.889 174.155 176.000 0.074 0.000 1.022 100 Q CA -0.591 55.253 55.803 0.068 0.000 0.796 100 Q CB 2.293 31.061 28.738 0.049 0.000 1.271 100 Q HN 0.649 nan 8.270 nan 0.000 0.450 101 D N 1.008 121.464 120.400 0.092 0.000 2.787 101 D HA 0.298 4.939 4.640 0.001 0.000 0.246 101 D C -0.260 176.086 176.300 0.078 0.000 1.150 101 D CA -0.335 53.717 54.000 0.087 0.000 0.864 101 D CB 1.971 42.838 40.800 0.112 0.000 1.481 101 D HN 0.416 nan 8.370 nan 0.000 0.509 102 S N 1.537 117.272 115.700 0.058 0.000 2.528 102 S HA -0.039 4.431 4.470 0.001 0.000 0.219 102 S C 1.398 176.027 174.600 0.049 0.000 0.985 102 S CA 0.160 58.390 58.200 0.050 0.000 0.914 102 S CB 0.175 63.396 63.200 0.035 0.000 0.776 102 S HN 0.480 nan 8.310 nan 0.000 0.526 103 Q N 1.076 120.907 119.800 0.050 0.000 2.178 103 Q HA 0.245 4.585 4.340 0.001 0.000 0.195 103 Q C 1.170 177.209 176.000 0.065 0.000 0.960 103 Q CA 0.273 56.101 55.803 0.042 0.000 0.843 103 Q CB -0.642 28.109 28.738 0.020 0.000 0.927 103 Q HN 0.678 nan 8.270 nan 0.000 0.487 104 I N -0.654 119.969 120.570 0.089 0.000 2.813 104 I HA 0.249 4.419 4.170 0.001 0.000 0.287 104 I C 0.330 176.500 176.117 0.088 0.000 1.196 104 I CA -0.034 61.331 61.300 0.109 0.000 1.421 104 I CB 0.704 38.771 38.000 0.112 0.000 1.365 104 I HN -0.121 nan 8.210 nan 0.000 0.591 105 S N 3.859 119.599 115.700 0.067 0.000 2.651 105 S HA 0.601 5.071 4.470 0.001 0.000 0.279 105 S C 0.039 174.608 174.600 -0.053 0.000 1.148 105 S CA -0.950 57.279 58.200 0.047 0.000 0.837 105 S CB 1.689 64.942 63.200 0.090 0.000 1.138 105 S HN 0.727 nan 8.310 nan 0.000 0.478 106 L N 2.116 123.262 121.223 -0.128 0.000 2.693 106 L HA 0.433 4.773 4.340 0.001 0.000 0.235 106 L C -0.082 176.447 176.870 -0.568 0.000 1.127 106 L CA -0.039 54.591 54.840 -0.350 0.000 0.914 106 L CB -0.117 41.710 42.059 -0.387 0.000 1.193 106 L HN 0.553 nan 8.230 nan 0.000 0.502 107 H N -0.625 118.447 119.070 0.003 0.000 2.928 107 H HA 0.574 5.131 4.556 0.002 0.000 0.371 107 H C 0.334 175.673 175.328 0.018 0.000 1.186 107 H CA 0.067 56.120 56.048 0.008 0.000 1.134 107 H CB 1.944 31.715 29.762 0.014 0.000 1.824 107 H HN 0.067 nan 8.280 nan 0.000 0.554 108 G N 1.117 110.005 108.800 0.146 0.000 2.598 108 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 108 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 108 G C -1.795 173.157 174.900 0.086 0.000 1.302 108 G CA -0.109 45.050 45.100 0.099 0.000 0.903 108 G HN 0.498 nan 8.290 nan 0.000 0.575 109 P HA 0.048 nan 4.420 nan 0.000 0.219 109 P C 1.263 178.680 177.300 0.195 0.000 1.150 109 P CA 1.381 64.546 63.100 0.109 0.000 0.814 109 P CB -0.049 31.694 31.700 0.071 0.000 0.787 110 N N -1.087 117.717 118.700 0.174 0.000 2.370 110 N HA 0.026 4.766 4.740 0.001 0.000 0.198 110 N C 0.144 175.809 175.510 0.259 0.000 1.156 110 N CA 0.225 53.438 53.050 0.272 0.000 0.839 110 N CB -0.509 38.060 38.487 0.138 0.000 0.989 110 N HN -0.000 nan 8.380 nan 0.000 0.468 111 S N 0.734 116.501 115.700 0.111 0.000 2.549 111 S HA 0.114 4.584 4.470 0.001 0.000 0.283 111 S C 1.321 175.794 174.600 -0.212 0.000 1.320 111 S CA -0.470 57.701 58.200 -0.047 0.000 1.058 111 S CB 0.206 63.364 63.200 -0.070 0.000 0.882 111 S HN 0.352 nan 8.310 nan 0.000 0.498 112 I N 3.053 123.459 120.570 -0.272 0.000 3.928 112 I HA 0.391 4.562 4.170 0.001 0.000 0.335 112 I C -0.275 175.609 176.117 -0.389 0.000 1.325 112 I CA -0.580 60.471 61.300 -0.415 0.000 1.107 112 I CB 0.036 37.807 38.000 -0.381 0.000 1.014 112 I HN 0.358 nan 8.210 nan 0.000 0.400 113 I N 3.772 124.159 120.570 -0.304 0.000 2.668 113 I HA 0.143 4.313 4.170 0.001 0.000 0.285 113 I C 1.514 177.513 176.117 -0.198 0.000 1.168 113 I CA 1.053 62.213 61.300 -0.232 0.000 1.424 113 I CB -0.343 37.552 38.000 -0.175 0.000 1.377 113 I HN 0.613 nan 8.210 nan 0.000 0.560 114 G N 6.090 114.794 108.800 -0.160 0.000 2.143 114 G HA2 -0.252 3.708 3.960 0.001 0.000 0.249 114 G HA3 -0.252 3.708 3.960 0.001 0.000 0.249 114 G C 0.594 175.420 174.900 -0.123 0.000 0.981 114 G CA -0.101 44.931 45.100 -0.113 0.000 0.665 114 G HN 0.598 nan 8.290 nan 0.000 0.528 115 R N -0.832 119.555 120.500 -0.188 0.000 2.893 115 R HA 0.753 5.094 4.340 0.001 0.000 0.223 115 R C -0.546 175.684 176.300 -0.117 0.000 1.433 115 R CA -0.322 55.666 56.100 -0.187 0.000 1.063 115 R CB 0.612 30.696 30.300 -0.360 0.000 1.758 115 R HN 0.117 nan 8.270 nan 0.000 0.524 116 T N 1.471 115.982 114.554 -0.072 0.000 2.841 116 T HA 0.283 4.633 4.350 0.001 0.000 0.285 116 T C -0.632 174.059 174.700 -0.015 0.000 0.991 116 T CA -0.630 61.450 62.100 -0.035 0.000 0.966 116 T CB 1.032 69.893 68.868 -0.012 0.000 0.962 116 T HN 0.204 nan 8.240 nan 0.000 0.438 117 L N 4.736 125.936 121.223 -0.038 0.000 2.319 117 L HA 0.579 4.920 4.340 0.001 0.000 0.280 117 L C -0.908 175.903 176.870 -0.100 0.000 1.099 117 L CA -0.274 54.526 54.840 -0.066 0.000 0.828 117 L CB 0.592 42.635 42.059 -0.028 0.000 1.150 117 L HN 0.399 nan 8.230 nan 0.000 0.442 118 V N 5.411 125.261 119.914 -0.107 0.000 2.604 118 V HA 0.404 4.524 4.120 0.001 0.000 0.305 118 V C -0.187 175.862 176.094 -0.074 0.000 1.043 118 V CA -0.715 61.488 62.300 -0.162 0.000 0.888 118 V CB 2.169 33.744 31.823 -0.413 0.000 0.995 118 V HN 0.464 nan 8.190 nan 0.000 0.429 119 V N 4.087 123.968 119.914 -0.055 0.000 2.398 119 V HA 0.475 4.596 4.120 0.001 0.000 0.286 119 V C -0.115 175.974 176.094 -0.009 0.000 1.026 119 V CA -0.627 61.730 62.300 0.096 0.000 0.868 119 V CB 1.102 32.993 31.823 0.114 0.000 0.982 119 V HN 0.818 nan 8.190 nan 0.000 0.443 120 H N 2.518 121.707 119.070 0.198 0.000 2.544 120 H HA 0.462 5.018 4.556 0.000 0.000 0.342 120 H C 1.012 176.510 175.328 0.284 0.000 1.185 120 H CA -0.054 56.124 56.048 0.217 0.000 1.264 120 H CB 2.254 32.168 29.762 0.253 0.000 1.607 120 H HN 0.677 nan 8.280 nan 0.000 0.550 121 A N 1.832 124.853 122.820 0.335 0.000 1.930 121 A HA -0.077 4.243 4.320 0.001 0.000 0.217 121 A C 0.392 178.060 177.584 0.140 0.000 1.175 121 A CA 1.106 53.311 52.037 0.279 0.000 0.627 121 A CB 0.024 19.127 19.000 0.171 0.000 0.815 121 A HN 0.618 nan 8.150 nan 0.000 0.443 122 D N -1.106 119.363 120.400 0.115 0.000 2.326 122 D HA 0.488 5.128 4.640 0.001 0.000 0.248 122 D C -2.871 173.425 176.300 -0.007 0.000 1.001 122 D CA -1.919 52.082 54.000 0.001 0.000 0.961 122 D CB 0.380 41.205 40.800 0.043 0.000 1.183 122 D HN -0.079 nan 8.370 nan 0.000 0.502 123 P HA 0.037 nan 4.420 nan 0.000 0.269 123 P C -0.355 176.979 177.300 0.056 0.000 1.209 123 P CA -0.100 62.997 63.100 -0.005 0.000 0.776 123 P CB 0.482 32.171 31.700 -0.018 0.000 0.876 124 D N 1.905 122.364 120.400 0.098 0.000 2.317 124 D HA 0.004 4.644 4.640 0.001 0.000 0.252 124 D C 0.378 176.752 176.300 0.124 0.000 1.174 124 D CA -0.166 53.928 54.000 0.158 0.000 0.866 124 D CB 0.380 41.344 40.800 0.274 0.000 1.127 124 D HN 0.307 nan 8.370 nan 0.000 0.467 125 D N 3.640 124.102 120.400 0.103 0.000 2.336 125 D HA -0.053 4.587 4.640 0.001 0.000 0.229 125 D C 1.146 177.491 176.300 0.075 0.000 1.061 125 D CA -0.124 53.917 54.000 0.068 0.000 0.875 125 D CB -0.610 40.213 40.800 0.037 0.000 0.904 125 D HN 0.555 nan 8.370 nan 0.000 0.525 126 L N -1.440 119.869 121.223 0.143 0.000 4.001 126 L HA -0.229 4.112 4.340 0.001 0.000 0.413 126 L C 1.330 178.203 176.870 0.005 0.000 1.185 126 L CA 0.216 55.095 54.840 0.065 0.000 0.963 126 L CB -2.281 39.784 42.059 0.011 0.000 1.976 126 L HN 0.412 nan 8.230 nan 0.000 0.939 127 G N -0.701 108.165 108.800 0.110 0.000 2.143 127 G HA2 -0.312 3.648 3.960 0.001 0.000 0.249 127 G HA3 -0.312 3.648 3.960 0.001 0.000 0.249 127 G C 0.328 175.204 174.900 -0.041 0.000 0.981 127 G CA 0.345 45.467 45.100 0.036 0.000 0.665 127 G HN 0.412 nan 8.290 nan 0.000 0.528 128 L N 0.412 121.615 121.223 -0.033 0.000 2.910 128 L HA 0.412 4.752 4.340 0.001 0.000 0.252 128 L C 2.272 179.120 176.870 -0.038 0.000 1.195 128 L CA 0.517 55.336 54.840 -0.035 0.000 1.003 128 L CB 0.480 42.529 42.059 -0.017 0.000 1.328 128 L HN 0.205 nan 8.230 nan 0.000 0.540 129 G N -0.580 108.167 108.800 -0.089 0.000 2.623 129 G HA2 0.229 4.190 3.960 0.001 0.000 0.214 129 G HA3 0.229 4.190 3.960 0.001 0.000 0.214 129 G C 1.247 176.143 174.900 -0.005 0.000 1.138 129 G CA 0.663 45.723 45.100 -0.067 0.000 0.794 129 G HN 0.462 nan 8.290 nan 0.000 0.535 130 G N 0.028 108.787 108.800 -0.069 0.000 2.131 130 G HA2 -0.123 3.838 3.960 0.001 0.000 0.201 130 G HA3 -0.123 3.838 3.960 0.001 0.000 0.201 130 G C 0.091 175.065 174.900 0.124 0.000 1.000 130 G CA 0.355 45.483 45.100 0.046 0.000 0.680 130 G HN 1.271 nan 8.290 nan 0.000 0.514 131 H N -3.288 115.785 119.070 0.005 0.000 2.883 131 H HA 0.444 5.001 4.556 0.001 0.000 0.277 131 H C 0.666 175.995 175.328 0.002 0.000 1.451 131 H CA -0.041 56.009 56.048 0.002 0.000 1.157 131 H CB 0.078 29.840 29.762 0.001 0.000 1.851 131 H HN 0.047 nan 8.280 nan 0.000 0.566 132 E N 0.030 120.319 120.200 0.149 0.000 2.047 132 E HA -0.042 4.308 4.350 0.001 0.000 0.191 132 E C 2.079 178.704 176.600 0.041 0.000 0.987 132 E CA 0.738 57.176 56.400 0.065 0.000 0.799 132 E CB 0.312 30.055 29.700 0.071 0.000 0.752 132 E HN 0.369 nan 8.360 nan 0.000 0.449 133 L N 0.892 122.213 121.223 0.163 0.000 2.042 133 L HA -0.211 4.130 4.340 0.001 0.000 0.210 133 L C 2.741 179.572 176.870 -0.066 0.000 1.076 133 L CA 1.031 55.925 54.840 0.091 0.000 0.749 133 L CB -0.338 41.840 42.059 0.199 0.000 0.893 133 L HN 0.167 nan 8.230 nan 0.000 0.432 134 S N -0.261 115.260 115.700 -0.298 0.000 2.365 134 S HA -0.192 4.279 4.470 0.001 0.000 0.225 134 S C 1.762 176.287 174.600 -0.125 0.000 1.039 134 S CA 1.287 59.294 58.200 -0.322 0.000 1.033 134 S CB -0.031 62.800 63.200 -0.615 0.000 0.887 134 S HN 0.280 nan 8.310 nan 0.000 0.447 135 K N 0.709 121.044 120.400 -0.109 0.000 2.551 135 K HA 0.119 4.439 4.320 0.001 0.000 0.192 135 K C 1.195 177.810 176.600 0.025 0.000 1.027 135 K CA 0.594 56.866 56.287 -0.025 0.000 1.059 135 K CB -0.153 32.325 32.500 -0.037 0.000 0.831 135 K HN 0.484 nan 8.250 nan 0.000 0.508 136 T N -1.045 113.497 114.554 -0.019 0.000 3.138 136 T HA -0.037 4.313 4.350 0.001 0.000 0.245 136 T C 1.694 176.276 174.700 -0.197 0.000 0.982 136 T CA 0.830 62.919 62.100 -0.018 0.000 1.134 136 T CB 0.323 69.159 68.868 -0.053 0.000 1.032 136 T HN 0.303 nan 8.240 nan 0.000 0.442 137 T N -1.322 113.016 114.554 -0.361 0.000 3.003 137 T HA 0.465 4.815 4.350 0.001 0.000 0.261 137 T C 1.788 176.082 174.700 -0.677 0.000 1.003 137 T CA 0.808 62.582 62.100 -0.544 0.000 0.917 137 T CB 0.296 68.977 68.868 -0.311 0.000 1.084 137 T HN 0.608 nan 8.240 nan 0.000 0.522 138 G N 2.384 110.818 108.800 -0.610 0.000 2.155 138 G HA2 -0.372 3.588 3.960 0.001 0.000 0.257 138 G HA3 -0.372 3.588 3.960 0.001 0.000 0.257 138 G C 0.390 175.244 174.900 -0.076 0.000 0.983 138 G CA 0.235 45.195 45.100 -0.233 0.000 0.676 138 G HN 0.742 nan 8.290 nan 0.000 0.528 139 N N -2.011 116.641 118.700 -0.080 0.000 2.725 139 N HA -0.221 4.519 4.740 0.001 0.000 0.249 139 N C 1.478 177.001 175.510 0.023 0.000 1.103 139 N CA 1.381 54.438 53.050 0.012 0.000 0.707 139 N CB -1.046 37.493 38.487 0.087 0.000 1.043 139 N HN 1.461 nan 8.380 nan 0.000 0.553 140 A N -0.131 122.683 122.820 -0.010 0.000 2.239 140 A HA 0.436 4.757 4.320 0.001 0.000 0.209 140 A C 1.788 179.450 177.584 0.130 0.000 1.171 140 A CA 1.456 53.516 52.037 0.039 0.000 0.768 140 A CB -0.504 18.489 19.000 -0.011 0.000 0.790 140 A HN 1.026 nan 8.150 nan 0.000 0.478 141 G N -1.285 107.589 108.800 0.123 0.000 2.528 141 G HA2 0.089 4.050 3.960 0.001 0.000 0.262 141 G HA3 0.089 4.050 3.960 0.001 0.000 0.262 141 G C 0.663 175.739 174.900 0.294 0.000 1.200 141 G CA -0.080 45.123 45.100 0.171 0.000 0.951 141 G HN 1.521 nan 8.290 nan 0.000 0.566 142 G N -0.350 108.582 108.800 0.220 0.000 2.606 142 G HA2 0.511 4.471 3.960 0.001 0.000 0.252 142 G HA3 0.511 4.471 3.960 0.001 0.000 0.252 142 G C 0.192 175.172 174.900 0.133 0.000 1.206 142 G CA -0.101 45.100 45.100 0.169 0.000 0.861 142 G HN 0.725 nan 8.290 nan 0.000 0.561 143 R N 0.909 121.406 120.500 -0.003 0.000 2.233 143 R HA 0.228 4.568 4.340 0.001 0.000 0.334 143 R C 1.110 177.350 176.300 -0.099 0.000 1.037 143 R CA -0.321 55.667 56.100 -0.187 0.000 0.920 143 R CB 0.909 31.071 30.300 -0.231 0.000 1.137 143 R HN 0.662 nan 8.270 nan 0.000 0.492 144 I N -1.396 119.129 120.570 -0.074 0.000 3.228 144 I HA 0.370 4.540 4.170 0.001 0.000 0.279 144 I C 0.481 176.570 176.117 -0.047 0.000 1.221 144 I CA 0.125 61.407 61.300 -0.029 0.000 1.458 144 I CB 0.551 38.560 38.000 0.016 0.000 1.105 144 I HN 0.331 nan 8.210 nan 0.000 0.445 145 A N 0.755 123.532 122.820 -0.072 0.000 2.589 145 A HA 0.738 5.058 4.320 0.001 0.000 0.296 145 A C -0.793 176.740 177.584 -0.085 0.000 1.062 145 A CA -0.183 51.817 52.037 -0.062 0.000 0.686 145 A CB 1.060 20.036 19.000 -0.040 0.000 1.282 145 A HN 0.593 nan 8.150 nan 0.000 0.404 146 c N -0.636 117.920 118.600 -0.074 0.000 3.312 146 c HA 1.050 5.620 4.570 0.001 0.000 0.332 146 c C 0.051 174.109 174.090 -0.054 0.000 1.340 146 c CA -0.030 56.251 56.329 -0.081 0.000 1.265 146 c CB 1.229 43.668 42.510 -0.118 0.000 1.563 146 c HN 2.471 nan 8.230 nan 0.000 0.471 147 G N -0.026 108.747 108.800 -0.046 0.000 2.646 147 G HA2 0.634 4.594 3.960 0.001 0.000 0.291 147 G HA3 0.634 4.594 3.960 0.001 0.000 0.291 147 G C -1.544 173.338 174.900 -0.029 0.000 1.445 147 G CA -0.488 44.592 45.100 -0.033 0.000 0.814 147 G HN 1.371 nan 8.290 nan 0.000 0.495 148 V N 1.070 120.967 119.914 -0.027 0.000 2.614 148 V HA 0.268 4.388 4.120 0.001 0.000 0.291 148 V C 0.594 176.667 176.094 -0.034 0.000 1.049 148 V CA -0.278 62.002 62.300 -0.034 0.000 1.038 148 V CB 1.205 33.011 31.823 -0.030 0.000 0.980 148 V HN 0.532 nan 8.190 nan 0.000 0.481 149 I N 4.536 125.066 120.570 -0.068 0.000 2.421 149 I HA 0.391 4.561 4.170 0.001 0.000 0.291 149 I C 1.019 177.085 176.117 -0.084 0.000 1.089 149 I CA 0.660 61.906 61.300 -0.089 0.000 1.354 149 I CB 0.336 38.181 38.000 -0.258 0.000 1.413 149 I HN 0.759 nan 8.210 nan 0.000 0.513 150 G N 6.351 115.133 108.800 -0.030 0.000 2.489 150 G HA2 0.675 4.635 3.960 0.001 0.000 0.327 150 G HA3 0.675 4.635 3.960 0.001 0.000 0.327 150 G C -0.581 174.319 174.900 -0.001 0.000 1.189 150 G CA -0.872 44.215 45.100 -0.021 0.000 0.962 150 G HN 0.396 nan 8.290 nan 0.000 0.486 151 L N 0.786 122.006 121.223 -0.005 0.000 2.416 151 L HA 0.471 4.811 4.340 0.001 0.000 0.272 151 L C 0.880 177.777 176.870 0.045 0.000 1.161 151 L CA -0.221 54.625 54.840 0.011 0.000 0.845 151 L CB 1.007 43.066 42.059 -0.001 0.000 1.119 151 L HN 0.600 nan 8.230 nan 0.000 0.464 152 A N 3.898 126.761 122.820 0.072 0.000 2.350 152 A HA 0.524 4.844 4.320 0.001 0.000 0.318 152 A C -0.573 177.055 177.584 0.074 0.000 1.132 152 A CA -0.792 51.303 52.037 0.096 0.000 0.811 152 A CB 1.148 20.248 19.000 0.167 0.000 1.313 152 A HN 0.674 nan 8.150 nan 0.000 0.454 153 K N 0.840 121.281 120.400 0.068 0.000 2.350 153 K HA 0.420 4.740 4.320 0.001 0.000 0.279 153 K C 0.368 176.992 176.600 0.040 0.000 1.027 153 K CA 0.491 56.806 56.287 0.047 0.000 0.969 153 K CB -0.221 32.302 32.500 0.039 0.000 0.954 153 K HN 1.351 nan 8.250 nan 0.000 0.474 154 I N 0.000 120.590 120.570 0.033 0.000 2.984 154 I HA 0.000 4.170 4.170 0.001 0.000 0.288 154 I CA 0.000 61.316 61.300 0.027 0.000 1.566 154 I CB 0.000 38.008 38.000 0.013 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494