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 3kw1_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.099 176.300 -0.334 0.000 1.140 5 M CA 0.000 54.897 55.300 -0.672 0.000 0.988 5 M CB 0.000 32.050 32.600 -0.917 0.000 1.302 6 R N 2.800 123.144 120.500 -0.260 0.000 2.295 6 R HA 0.761 5.101 4.340 0.001 0.000 0.324 6 R C -0.870 175.341 176.300 -0.148 0.000 0.968 6 R CA -0.522 55.492 56.100 -0.143 0.000 0.837 6 R CB 0.889 31.156 30.300 -0.055 0.000 1.133 6 R HN 0.603 nan 8.270 nan 0.000 0.450 7 V N 2.304 122.128 119.914 -0.149 0.000 2.752 7 V HA 0.298 4.419 4.120 0.001 0.000 0.306 7 V C 1.950 177.997 176.094 -0.078 0.000 1.099 7 V CA 2.241 64.459 62.300 -0.138 0.000 1.240 7 V CB 0.865 32.618 31.823 -0.116 0.000 0.887 7 V HN 1.609 nan 8.190 nan 0.000 0.499 8 G N 3.128 111.890 108.800 -0.063 0.000 2.205 8 G HA2 -0.239 3.722 3.960 0.001 0.000 0.261 8 G HA3 -0.239 3.722 3.960 0.001 0.000 0.261 8 G C 0.172 175.086 174.900 0.023 0.000 0.980 8 G CA 0.259 45.352 45.100 -0.012 0.000 0.632 8 G HN 0.710 nan 8.290 nan 0.000 0.533 9 E N 0.991 121.201 120.200 0.016 0.000 2.480 9 E HA 0.278 4.629 4.350 0.001 0.000 0.258 9 E C 0.562 177.264 176.600 0.171 0.000 0.984 9 E CA 0.366 56.815 56.400 0.082 0.000 0.930 9 E CB 0.242 29.980 29.700 0.064 0.000 0.936 9 E HN 0.480 nan 8.360 nan 0.000 0.466 10 R N 2.772 123.385 120.500 0.190 0.000 2.534 10 R HA 0.429 4.770 4.340 0.001 0.000 0.301 10 R C -0.933 175.537 176.300 0.284 0.000 0.961 10 R CA -0.748 55.484 56.100 0.220 0.000 0.871 10 R CB 1.355 31.737 30.300 0.137 0.000 1.170 10 R HN 0.330 nan 8.270 nan 0.000 0.446 11 F N 1.065 121.081 119.950 0.110 0.000 2.520 11 F HA 0.475 5.002 4.527 0.001 0.000 0.322 11 F C -0.786 175.033 175.800 0.032 0.000 1.103 11 F CA -0.422 57.614 58.000 0.062 0.000 0.926 11 F CB 2.296 41.318 39.000 0.037 0.000 1.154 11 F HN 0.342 nan 8.300 nan 0.000 0.453 12 T N 4.448 118.526 114.554 -0.794 0.000 2.823 12 T HA 0.316 4.667 4.350 0.001 0.000 0.279 12 T C -1.723 172.335 174.700 -1.070 0.000 0.998 12 T CA -0.299 61.385 62.100 -0.693 0.000 0.994 12 T CB 0.788 69.455 68.868 -0.335 0.000 0.960 12 T HN 0.592 nan 8.240 nan 0.000 0.448 13 H N 1.780 120.396 119.070 -0.758 0.000 2.744 13 H HA 0.433 4.990 4.556 0.002 0.000 0.339 13 H C -1.199 173.910 175.328 -0.365 0.000 1.004 13 H CA -0.610 55.090 56.048 -0.579 0.000 1.257 13 H CB 0.838 30.328 29.762 -0.452 0.000 1.552 13 H HN 0.461 nan 8.280 nan 0.000 0.522 14 D N 4.314 124.403 120.400 -0.518 0.000 2.248 14 D HA 0.256 4.897 4.640 0.001 0.000 0.246 14 D C -1.058 175.056 176.300 -0.311 0.000 1.027 14 D CA -0.272 53.527 54.000 -0.335 0.000 0.853 14 D CB 2.224 42.869 40.800 -0.259 0.000 1.243 14 D HN 0.343 nan 8.370 nan 0.000 0.462 15 F N 1.576 121.306 119.950 -0.368 0.000 2.689 15 F HA 0.231 4.759 4.527 0.002 0.000 0.332 15 F C -1.381 174.262 175.800 -0.262 0.000 1.209 15 F CA -0.718 57.095 58.000 -0.311 0.000 1.028 15 F CB 1.147 39.994 39.000 -0.256 0.000 1.291 15 F HN 0.045 nan 8.300 nan 0.000 0.500 16 V N 6.591 126.037 119.914 -0.780 0.000 2.470 16 V HA 0.154 4.275 4.120 0.001 0.000 0.276 16 V C -0.015 175.490 176.094 -0.982 0.000 1.040 16 V CA -0.437 61.462 62.300 -0.669 0.000 1.008 16 V CB 1.015 32.567 31.823 -0.453 0.000 0.990 16 V HN 0.552 nan 8.190 nan 0.000 0.477 17 V N 9.641 129.184 119.914 -0.620 0.000 2.446 17 V HA 0.179 4.300 4.120 0.001 0.000 0.276 17 V C -1.656 174.199 176.094 -0.397 0.000 1.030 17 V CA -0.968 61.034 62.300 -0.497 0.000 1.033 17 V CB 0.715 32.269 31.823 -0.448 0.000 0.993 17 V HN 0.782 nan 8.190 nan 0.000 0.477 18 P HA 0.348 nan 4.420 nan 0.000 0.281 18 P C -2.170 174.928 177.300 -0.338 0.000 1.264 18 P CA -2.139 60.733 63.100 -0.380 0.000 0.824 18 P CB 0.737 32.123 31.700 -0.524 0.000 1.092 19 P HA -0.167 nan 4.420 nan 0.000 0.218 19 P C 0.754 177.874 177.300 -0.301 0.000 1.146 19 P CA 1.853 64.876 63.100 -0.129 0.000 0.813 19 P CB -0.761 30.929 31.700 -0.016 0.000 0.778 20 H N -2.021 116.788 119.070 -0.435 0.000 2.645 20 H HA 0.299 4.856 4.556 0.001 0.000 0.300 20 H C 0.534 175.487 175.328 -0.625 0.000 1.065 20 H CA -0.278 55.215 56.048 -0.926 0.000 1.173 20 H CB -0.311 29.121 29.762 -0.550 0.000 1.383 20 H HN -0.097 nan 8.280 nan 0.000 0.566 21 K N 1.579 121.674 120.400 -0.507 0.000 3.045 21 K HA 0.117 4.437 4.320 0.001 0.000 0.211 21 K C 0.017 176.690 176.600 0.122 0.000 1.141 21 K CA 0.030 56.027 56.287 -0.484 0.000 1.036 21 K CB 0.763 32.989 32.500 -0.457 0.000 0.851 21 K HN 0.552 nan 8.250 nan 0.000 0.462 22 T N -3.468 111.246 114.554 0.267 0.000 2.862 22 T HA 0.209 4.559 4.350 0.001 0.000 0.276 22 T C 1.769 176.671 174.700 0.337 0.000 0.974 22 T CA -0.728 61.582 62.100 0.350 0.000 0.966 22 T CB 1.243 70.326 68.868 0.359 0.000 1.072 22 T HN -0.150 nan 8.240 nan 0.000 0.538 23 V N 1.699 121.694 119.914 0.135 0.000 2.317 23 V HA -0.252 3.869 4.120 0.001 0.000 0.251 23 V C 2.909 178.873 176.094 -0.217 0.000 1.065 23 V CA 2.193 64.388 62.300 -0.175 0.000 1.049 23 V CB -1.176 30.511 31.823 -0.227 0.000 0.651 23 V HN 0.835 nan 8.190 nan 0.000 0.450 24 R N -0.753 119.731 120.500 -0.025 0.000 2.148 24 R HA -0.092 4.249 4.340 0.001 0.000 0.227 24 R C 2.105 178.346 176.300 -0.099 0.000 1.103 24 R CA 1.329 57.393 56.100 -0.060 0.000 0.983 24 R CB -0.501 29.741 30.300 -0.097 0.000 0.874 24 R HN 0.645 nan 8.270 nan 0.000 0.451 25 H N 0.030 119.187 119.070 0.145 0.000 2.535 25 H HA 0.034 4.590 4.556 0.001 0.000 0.273 25 H C 1.912 177.373 175.328 0.222 0.000 0.983 25 H CA 0.485 56.657 56.048 0.207 0.000 1.238 25 H CB 0.300 30.216 29.762 0.256 0.000 1.412 25 H HN 0.079 nan 8.280 nan 0.000 0.562 26 L N 0.054 121.399 121.223 0.203 0.000 2.072 26 L HA -0.089 4.251 4.340 0.001 0.000 0.205 26 L C -0.034 176.669 176.870 -0.279 0.000 1.079 26 L CA 1.632 56.364 54.840 -0.181 0.000 0.752 26 L CB -0.096 41.710 42.059 -0.421 0.000 0.906 26 L HN 0.023 nan 8.230 nan 0.000 0.436 27 Y N -0.398 119.891 120.300 -0.019 0.000 2.681 27 Y HA 0.344 4.895 4.550 0.001 0.000 0.347 27 Y C -1.749 174.197 175.900 0.078 0.000 1.029 27 Y CA -1.989 56.150 58.100 0.065 0.000 1.279 27 Y CB 0.669 39.233 38.460 0.173 0.000 1.096 27 Y HN 0.073 nan 8.280 nan 0.000 0.580 28 P HA -0.147 nan 4.420 nan 0.000 0.230 28 P C 0.903 178.267 177.300 0.107 0.000 1.158 28 P CA 1.110 64.260 63.100 0.085 0.000 0.769 28 P CB 0.389 32.112 31.700 0.040 0.000 0.807 29 E N -0.496 119.797 120.200 0.155 0.000 2.511 29 E HA -0.013 4.338 4.350 0.001 0.000 0.196 29 E C 0.327 176.979 176.600 0.087 0.000 1.066 29 E CA 0.289 56.761 56.400 0.119 0.000 0.871 29 E CB -0.445 29.330 29.700 0.126 0.000 0.863 29 E HN 0.092 nan 8.360 nan 0.000 0.520 30 S N 1.834 117.602 115.700 0.114 0.000 2.420 30 S HA 0.324 4.795 4.470 0.001 0.000 0.313 30 S C -1.956 172.645 174.600 0.002 0.000 1.079 30 S CA -1.676 56.530 58.200 0.010 0.000 1.104 30 S CB 1.519 64.700 63.200 -0.033 0.000 0.969 30 S HN -0.228 nan 8.310 nan 0.000 0.471 31 P HA -0.015 nan 4.420 nan 0.000 0.218 31 P C 0.767 178.057 177.300 -0.017 0.000 1.149 31 P CA 0.867 63.962 63.100 -0.009 0.000 0.817 31 P CB 0.174 31.862 31.700 -0.021 0.000 0.785 32 E N -1.618 118.510 120.200 -0.120 0.000 2.204 32 E HA -0.106 4.245 4.350 0.001 0.000 0.195 32 E C 1.100 177.663 176.600 -0.061 0.000 0.990 32 E CA 0.950 57.262 56.400 -0.146 0.000 0.821 32 E CB -0.644 28.872 29.700 -0.307 0.000 0.750 32 E HN 0.275 nan 8.360 nan 0.000 0.477 33 F N -0.396 119.498 119.950 -0.092 0.000 2.727 33 F HA 0.361 4.888 4.527 0.001 0.000 0.302 33 F C 1.924 177.735 175.800 0.019 0.000 1.097 33 F CA -0.193 57.650 58.000 -0.261 0.000 1.330 33 F CB -0.517 38.264 39.000 -0.364 0.000 1.084 33 F HN -0.019 nan 8.300 nan 0.000 0.578 34 A N 0.176 123.134 122.820 0.230 0.000 1.948 34 A HA -0.192 4.129 4.320 0.001 0.000 0.220 34 A C 1.726 179.425 177.584 0.192 0.000 1.177 34 A CA 1.783 53.918 52.037 0.163 0.000 0.636 34 A CB -0.469 18.593 19.000 0.103 0.000 0.815 34 A HN 0.393 nan 8.150 nan 0.000 0.449 35 E N -1.416 118.939 120.200 0.257 0.000 2.585 35 E HA 0.221 4.572 4.350 0.001 0.000 0.206 35 E C -0.951 175.813 176.600 0.274 0.000 1.007 35 E CA -0.569 55.960 56.400 0.215 0.000 1.028 35 E CB 0.058 29.837 29.700 0.133 0.000 1.087 35 E HN 0.483 nan 8.360 nan 0.000 0.455 36 F N 2.517 122.533 119.950 0.110 0.000 2.490 36 F HA 0.156 4.683 4.527 0.001 0.000 0.336 36 F C -1.496 174.349 175.800 0.076 0.000 1.178 36 F CA -2.058 56.003 58.000 0.101 0.000 1.301 36 F CB -0.152 38.917 39.000 0.117 0.000 1.175 36 F HN -0.055 nan 8.300 nan 0.000 0.593 37 P HA -0.009 nan 4.420 nan 0.000 0.268 37 P C -0.560 176.846 177.300 0.177 0.000 1.208 37 P CA 0.004 63.172 63.100 0.114 0.000 0.777 37 P CB 0.401 32.132 31.700 0.051 0.000 0.875 38 E N 1.093 121.379 120.200 0.143 0.000 2.346 38 E HA 0.139 4.489 4.350 0.001 0.000 0.317 38 E C 0.046 176.736 176.600 0.150 0.000 1.404 38 E CA -0.009 56.485 56.400 0.156 0.000 1.534 38 E CB -0.409 29.367 29.700 0.126 0.000 1.309 38 E HN 0.247 nan 8.360 nan 0.000 0.499 39 V N -2.046 117.974 119.914 0.177 0.000 3.046 39 V HA 0.474 4.595 4.120 0.001 0.000 0.316 39 V C 0.025 176.292 176.094 0.288 0.000 1.104 39 V CA -1.321 61.098 62.300 0.199 0.000 1.006 39 V CB 1.536 33.453 31.823 0.157 0.000 1.058 39 V HN 0.080 nan 8.190 nan 0.000 0.440 40 F N 3.126 123.163 119.950 0.145 0.000 2.590 40 F HA 0.536 5.064 4.527 0.002 0.000 0.389 40 F C 0.854 176.818 175.800 0.274 0.000 1.049 40 F CA 0.120 58.235 58.000 0.192 0.000 1.199 40 F CB -0.240 38.867 39.000 0.179 0.000 1.058 40 F HN 0.993 nan 8.300 nan 0.000 0.556 41 A N 5.050 127.889 122.820 0.031 0.000 2.371 41 A HA 0.287 4.608 4.320 0.001 0.000 0.257 41 A C 1.320 178.798 177.584 -0.176 0.000 1.089 41 A CA 0.170 52.195 52.037 -0.021 0.000 0.794 41 A CB 0.137 19.129 19.000 -0.013 0.000 1.029 41 A HN 0.892 nan 8.150 nan 0.000 0.488 42 T N 2.225 116.769 114.554 -0.017 0.000 2.720 42 T HA -0.141 4.209 4.350 0.001 0.000 0.268 42 T C 2.019 176.595 174.700 -0.207 0.000 1.037 42 T CA 2.146 64.219 62.100 -0.045 0.000 1.144 42 T CB -0.433 68.498 68.868 0.105 0.000 0.864 42 T HN 0.919 nan 8.240 nan 0.000 0.444 43 G N 0.204 108.861 108.800 -0.239 0.000 2.432 43 G HA2 -0.114 3.846 3.960 0.001 0.000 0.219 43 G HA3 -0.114 3.846 3.960 0.001 0.000 0.219 43 G C 1.199 175.875 174.900 -0.374 0.000 1.135 43 G CA 0.265 45.183 45.100 -0.304 0.000 0.767 43 G HN 0.414 nan 8.290 nan 0.000 0.550 44 F N 0.040 119.798 119.950 -0.319 0.000 2.234 44 F HA 0.230 4.758 4.527 0.002 0.000 0.296 44 F C 2.653 178.178 175.800 -0.459 0.000 1.089 44 F CA 0.791 58.584 58.000 -0.345 0.000 1.343 44 F CB -0.320 38.490 39.000 -0.316 0.000 1.040 44 F HN 0.075 nan 8.300 nan 0.000 0.498 45 M N -0.444 118.801 119.600 -0.591 0.000 2.117 45 M HA -0.190 4.291 4.480 0.001 0.000 0.262 45 M C 2.042 178.239 176.300 -0.172 0.000 1.065 45 M CA 1.554 56.613 55.300 -0.400 0.000 1.114 45 M CB -0.252 32.031 32.600 -0.527 0.000 1.361 45 M HN -0.006 nan 8.290 nan 0.000 0.408 46 V N 0.572 120.367 119.914 -0.198 0.000 2.255 46 V HA -0.254 3.867 4.120 0.001 0.000 0.247 46 V C 2.624 178.619 176.094 -0.165 0.000 1.051 46 V CA 2.240 64.435 62.300 -0.175 0.000 1.018 46 V CB -1.831 29.900 31.823 -0.154 0.000 0.641 46 V HN 0.740 nan 8.190 nan 0.000 0.445 47 G N -0.432 108.301 108.800 -0.113 0.000 2.440 47 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 47 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 47 G C 1.576 176.484 174.900 0.012 0.000 1.154 47 G CA 1.259 46.323 45.100 -0.059 0.000 0.767 47 G HN 0.446 nan 8.290 nan 0.000 0.552 48 L N 0.141 121.401 121.223 0.061 0.000 2.109 48 L HA 0.215 4.555 4.340 0.001 0.000 0.207 48 L C 2.817 179.688 176.870 0.002 0.000 1.086 48 L CA 1.398 56.314 54.840 0.127 0.000 0.760 48 L CB -0.295 41.859 42.059 0.157 0.000 0.910 48 L HN 0.239 nan 8.230 nan 0.000 0.437 49 M N -1.154 118.401 119.600 -0.074 0.000 2.175 49 M HA -0.170 4.311 4.480 0.001 0.000 0.264 49 M C 2.054 178.203 176.300 -0.251 0.000 1.063 49 M CA 1.563 56.771 55.300 -0.153 0.000 1.119 49 M CB -0.361 32.142 32.600 -0.162 0.000 1.377 49 M HN 0.243 nan 8.290 nan 0.000 0.415 50 E N -0.486 119.526 120.200 -0.313 0.000 2.077 50 E HA -0.237 4.114 4.350 0.001 0.000 0.193 50 E C 1.763 178.306 176.600 -0.094 0.000 0.989 50 E CA 1.156 57.376 56.400 -0.301 0.000 0.800 50 E CB -0.251 29.299 29.700 -0.251 0.000 0.746 50 E HN 0.574 nan 8.360 nan 0.000 0.452 51 W N 1.794 122.922 121.300 -0.285 0.000 2.338 51 W HA -0.161 4.499 4.660 0.001 0.000 0.304 51 W C 2.319 178.564 176.519 -0.456 0.000 1.212 51 W CA 1.668 58.826 57.345 -0.312 0.000 1.264 51 W CB -0.764 28.526 29.460 -0.283 0.000 1.142 51 W HN 0.027 nan 8.180 nan 0.000 0.512 52 A N -0.263 122.290 122.820 -0.445 0.000 1.883 52 A HA -0.272 4.049 4.320 0.001 0.000 0.217 52 A C 2.199 179.625 177.584 -0.263 0.000 1.186 52 A CA 2.319 54.130 52.037 -0.376 0.000 0.624 52 A CB -1.463 17.400 19.000 -0.228 0.000 0.822 52 A HN 0.336 nan 8.150 nan 0.000 0.444 53 C N -1.499 117.533 119.300 -0.447 0.000 2.440 53 C HA -0.010 4.450 4.460 0.001 0.000 0.278 53 C C 2.724 177.391 174.990 -0.539 0.000 1.295 53 C CA 0.846 59.329 59.018 -0.892 0.000 1.738 53 C CB -1.211 25.893 27.740 -1.059 0.000 1.987 53 C HN 0.450 nan 8.230 nan 0.000 0.492 54 V N 0.769 120.535 119.914 -0.247 0.000 2.427 54 V HA -0.190 3.931 4.120 0.001 0.000 0.248 54 V C 2.624 178.651 176.094 -0.113 0.000 1.051 54 V CA 1.747 63.989 62.300 -0.098 0.000 1.048 54 V CB -0.626 31.195 31.823 -0.003 0.000 0.666 54 V HN 0.498 nan 8.190 nan 0.000 0.456 55 R N -0.040 120.353 120.500 -0.178 0.000 2.073 55 R HA -0.128 4.213 4.340 0.001 0.000 0.234 55 R C 2.468 178.496 176.300 -0.454 0.000 1.134 55 R CA 1.522 57.452 56.100 -0.284 0.000 0.952 55 R CB -0.627 29.471 30.300 -0.337 0.000 0.850 55 R HN 0.524 nan 8.270 nan 0.000 0.433 56 A N 1.816 124.270 122.820 -0.610 0.000 1.908 56 A HA -0.209 4.112 4.320 0.001 0.000 0.218 56 A C 2.201 179.827 177.584 0.069 0.000 1.181 56 A CA 1.957 53.781 52.037 -0.354 0.000 0.627 56 A CB -0.568 18.304 19.000 -0.214 0.000 0.818 56 A HN 0.451 nan 8.150 nan 0.000 0.445 57 M N -1.981 117.681 119.600 0.104 0.000 2.506 57 M HA 0.318 4.799 4.480 0.001 0.000 0.260 57 M C 1.997 178.433 176.300 0.227 0.000 1.104 57 M CA 1.071 56.542 55.300 0.285 0.000 1.112 57 M CB -0.467 32.321 32.600 0.313 0.000 1.401 57 M HN 0.209 nan 8.290 nan 0.000 0.473 58 A N 2.278 125.145 122.820 0.078 0.000 1.892 58 A HA -0.087 4.233 4.320 0.001 0.000 0.218 58 A C -0.411 177.180 177.584 0.013 0.000 1.188 58 A CA 1.573 53.630 52.037 0.033 0.000 0.631 58 A CB -2.072 16.918 19.000 -0.016 0.000 0.822 58 A HN 0.508 nan 8.150 nan 0.000 0.447 59 P HA 0.036 nan 4.420 nan 0.000 0.247 59 P C -0.205 176.859 177.300 -0.393 0.000 1.225 59 P CA 0.792 63.745 63.100 -0.245 0.000 0.768 59 P CB -0.226 31.247 31.700 -0.377 0.000 1.020 60 Y N -1.657 118.648 120.300 0.008 0.000 2.471 60 Y HA 0.263 4.815 4.550 0.002 0.000 0.249 60 Y C 1.115 177.021 175.900 0.011 0.000 1.116 60 Y CA -0.386 57.721 58.100 0.013 0.000 1.240 60 Y CB 0.319 38.793 38.460 0.023 0.000 1.251 60 Y HN -0.188 nan 8.280 nan 0.000 0.527 61 L N 1.361 122.660 121.223 0.126 0.000 2.350 61 L HA 0.226 4.567 4.340 0.001 0.000 0.275 61 L C 0.296 177.193 176.870 0.044 0.000 1.099 61 L CA -0.538 54.350 54.840 0.079 0.000 0.808 61 L CB 0.746 42.839 42.059 0.057 0.000 1.149 61 L HN 0.052 nan 8.230 nan 0.000 0.442 62 E N 2.514 122.736 120.200 0.037 0.000 2.349 62 E HA 0.282 4.633 4.350 0.001 0.000 0.262 62 E C -2.215 174.396 176.600 0.017 0.000 1.088 62 E CA -1.888 54.526 56.400 0.024 0.000 0.899 62 E CB 0.401 30.115 29.700 0.024 0.000 1.044 62 E HN 0.286 nan 8.360 nan 0.000 0.420 63 P HA 0.015 nan 4.420 nan 0.000 0.264 63 P C 0.604 177.913 177.300 0.014 0.000 1.183 63 P CA 0.973 64.079 63.100 0.011 0.000 0.763 63 P CB 0.334 32.038 31.700 0.008 0.000 0.807 64 G N 1.284 110.092 108.800 0.015 0.000 2.179 64 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 64 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 64 G C -0.022 174.890 174.900 0.020 0.000 0.977 64 G CA -0.188 44.924 45.100 0.019 0.000 0.641 64 G HN 0.568 nan 8.290 nan 0.000 0.533 65 E N -0.106 120.103 120.200 0.016 0.000 2.214 65 E HA 0.600 4.951 4.350 0.001 0.000 0.274 65 E C 0.770 177.370 176.600 0.000 0.000 0.977 65 E CA -0.029 56.377 56.400 0.010 0.000 0.827 65 E CB 1.592 31.302 29.700 0.016 0.000 1.130 65 E HN 0.382 nan 8.360 nan 0.000 0.394 66 G N 0.624 109.412 108.800 -0.021 0.000 3.183 66 G HA2 0.623 4.583 3.960 0.001 0.000 0.247 66 G HA3 0.623 4.583 3.960 0.001 0.000 0.247 66 G C -0.942 173.923 174.900 -0.059 0.000 1.211 66 G CA -0.305 44.772 45.100 -0.038 0.000 0.835 66 G HN 0.538 nan 8.290 nan 0.000 0.604 67 S N -1.684 113.963 115.700 -0.089 0.000 2.588 67 S HA 0.773 5.243 4.470 0.001 0.000 0.269 67 S C -1.564 172.955 174.600 -0.135 0.000 1.157 67 S CA -0.743 57.402 58.200 -0.092 0.000 0.824 67 S CB 1.562 64.752 63.200 -0.016 0.000 1.126 67 S HN 0.697 nan 8.310 nan 0.000 0.464 68 L N 0.767 121.915 121.223 -0.125 0.000 2.409 68 L HA 0.722 5.063 4.340 0.001 0.000 0.262 68 L C 0.533 177.382 176.870 -0.035 0.000 0.992 68 L CA -0.942 53.832 54.840 -0.110 0.000 0.817 68 L CB 2.337 44.278 42.059 -0.196 0.000 1.350 68 L HN 1.058 nan 8.230 nan 0.000 0.411 69 G N -0.553 108.269 108.800 0.037 0.000 2.380 69 G HA2 0.392 4.352 3.960 0.001 0.000 0.262 69 G HA3 0.392 4.352 3.960 0.001 0.000 0.262 69 G C 0.618 175.545 174.900 0.046 0.000 1.243 69 G CA 0.291 45.458 45.100 0.112 0.000 0.865 69 G HN 0.744 nan 8.290 nan 0.000 0.513 70 T N -1.745 112.805 114.554 -0.008 0.000 3.003 70 T HA 0.615 4.966 4.350 0.001 0.000 0.261 70 T C 0.531 175.246 174.700 0.025 0.000 1.003 70 T CA 0.615 62.717 62.100 0.005 0.000 0.917 70 T CB 0.465 69.321 68.868 -0.019 0.000 1.084 70 T HN 1.560 nan 8.240 nan 0.000 0.522 71 A N 0.472 123.320 122.820 0.046 0.000 2.590 71 A HA 0.714 5.035 4.320 0.001 0.000 0.296 71 A C -2.206 175.490 177.584 0.186 0.000 1.050 71 A CA -0.826 51.260 52.037 0.081 0.000 0.697 71 A CB 1.112 20.138 19.000 0.044 0.000 1.277 71 A HN 0.412 nan 8.150 nan 0.000 0.411 72 I N 0.916 121.579 120.570 0.155 0.000 2.534 72 I HA 0.696 4.866 4.170 0.001 0.000 0.288 72 I C -1.173 174.998 176.117 0.090 0.000 1.077 72 I CA -0.267 61.130 61.300 0.161 0.000 1.051 72 I CB 1.769 39.824 38.000 0.092 0.000 1.234 72 I HN 0.986 nan 8.210 nan 0.000 0.425 73 C N 8.857 128.210 119.300 0.088 0.000 2.547 73 C HA 0.858 5.319 4.460 0.001 0.000 0.327 73 C C -1.051 173.974 174.990 0.059 0.000 1.076 73 C CA -0.195 58.861 59.018 0.064 0.000 1.390 73 C CB -0.381 27.395 27.740 0.060 0.000 1.918 73 C HN 0.731 nan 8.230 nan 0.000 0.438 74 V N 3.433 123.375 119.914 0.048 0.000 3.049 74 V HA 0.896 5.017 4.120 0.001 0.000 0.309 74 V C -0.012 176.115 176.094 0.056 0.000 1.148 74 V CA -0.273 62.053 62.300 0.044 0.000 0.990 74 V CB 1.516 33.348 31.823 0.015 0.000 1.039 74 V HN 0.794 nan 8.190 nan 0.000 0.430 75 T N -0.695 113.899 114.554 0.067 0.000 2.902 75 T HA 0.601 4.952 4.350 0.001 0.000 0.280 75 T C -0.419 174.370 174.700 0.149 0.000 0.992 75 T CA -0.230 61.928 62.100 0.097 0.000 1.015 75 T CB 1.110 70.030 68.868 0.087 0.000 1.044 75 T HN 1.183 nan 8.240 nan 0.000 0.520 76 H N 0.333 119.429 119.070 0.045 0.000 3.108 76 H HA 0.358 4.915 4.556 0.001 0.000 0.301 76 H C 0.472 175.834 175.328 0.057 0.000 1.139 76 H CA -0.638 55.442 56.048 0.053 0.000 1.552 76 H CB 0.933 30.719 29.762 0.041 0.000 1.663 76 H HN 0.903 nan 8.280 nan 0.000 0.517 77 T N 1.037 115.739 114.554 0.247 0.000 3.001 77 T HA 0.523 4.874 4.350 0.001 0.000 0.251 77 T C 0.556 175.317 174.700 0.102 0.000 1.040 77 T CA 0.216 62.393 62.100 0.128 0.000 0.985 77 T CB 0.747 69.678 68.868 0.105 0.000 1.011 77 T HN 0.422 nan 8.240 nan 0.000 0.509 78 A N 0.471 123.379 122.820 0.147 0.000 2.606 78 A HA 0.881 5.202 4.320 0.001 0.000 0.293 78 A C -0.855 176.805 177.584 0.125 0.000 1.082 78 A CA -0.719 51.379 52.037 0.102 0.000 0.685 78 A CB 1.029 20.090 19.000 0.101 0.000 1.284 78 A HN 0.634 nan 8.150 nan 0.000 0.408 79 A N 0.286 123.153 122.820 0.078 0.000 2.303 79 A HA 0.794 5.115 4.320 0.001 0.000 0.317 79 A C -0.058 177.610 177.584 0.139 0.000 1.149 79 A CA -0.280 51.817 52.037 0.099 0.000 0.822 79 A CB 0.497 19.523 19.000 0.043 0.000 1.131 79 A HN 0.968 nan 8.150 nan 0.000 0.493 80 T N 4.423 119.094 114.554 0.196 0.000 2.906 80 T HA 0.541 4.891 4.350 0.001 0.000 0.302 80 T C -2.794 171.979 174.700 0.122 0.000 1.002 80 T CA -0.809 61.379 62.100 0.147 0.000 0.988 80 T CB 1.439 70.399 68.868 0.152 0.000 0.972 80 T HN 0.578 nan 8.240 nan 0.000 0.447 81 P HA 0.372 nan 4.420 nan 0.000 0.276 81 P C -2.834 174.463 177.300 -0.006 0.000 1.244 81 P CA -1.907 61.220 63.100 0.045 0.000 0.801 81 P CB -0.308 31.409 31.700 0.028 0.000 1.006 82 P HA 0.142 nan 4.420 nan 0.000 0.267 82 P C 0.988 178.230 177.300 -0.096 0.000 1.200 82 P CA 1.185 64.237 63.100 -0.081 0.000 0.772 82 P CB -0.076 31.584 31.700 -0.066 0.000 0.855 83 G N 1.048 109.758 108.800 -0.148 0.000 2.352 83 G HA2 -0.168 3.792 3.960 0.001 0.000 0.204 83 G HA3 -0.168 3.792 3.960 0.001 0.000 0.204 83 G C -0.101 174.713 174.900 -0.143 0.000 1.004 83 G CA -0.512 44.508 45.100 -0.133 0.000 0.648 83 G HN 0.442 nan 8.290 nan 0.000 0.491 84 L N 2.180 123.319 121.223 -0.140 0.000 2.417 84 L HA 0.461 4.801 4.340 0.001 0.000 0.268 84 L C 0.550 177.306 176.870 -0.190 0.000 1.158 84 L CA -0.139 54.623 54.840 -0.130 0.000 0.819 84 L CB 1.045 43.049 42.059 -0.091 0.000 1.112 84 L HN 0.129 nan 8.230 nan 0.000 0.458 85 T N 2.168 116.625 114.554 -0.160 0.000 2.729 85 T HA 0.255 4.606 4.350 0.001 0.000 0.296 85 T C 0.018 174.601 174.700 -0.196 0.000 0.928 85 T CA -0.419 61.565 62.100 -0.193 0.000 1.045 85 T CB 0.959 69.733 68.868 -0.158 0.000 0.902 85 T HN 0.184 nan 8.240 nan 0.000 0.500 86 V N 4.721 124.504 119.914 -0.218 0.000 2.432 86 V HA 0.287 4.408 4.120 0.001 0.000 0.275 86 V C 0.639 176.584 176.094 -0.249 0.000 1.043 86 V CA -0.413 61.756 62.300 -0.219 0.000 0.925 86 V CB 1.293 32.995 31.823 -0.201 0.000 0.985 86 V HN 0.916 nan 8.190 nan 0.000 0.466 87 T N 5.096 119.384 114.554 -0.443 0.000 2.758 87 T HA 0.460 4.811 4.350 0.001 0.000 0.285 87 T C -0.213 174.303 174.700 -0.307 0.000 0.981 87 T CA -0.277 61.574 62.100 -0.415 0.000 0.965 87 T CB 1.339 69.882 68.868 -0.542 0.000 0.927 87 T HN 0.339 nan 8.240 nan 0.000 0.448 88 V N 4.322 124.138 119.914 -0.163 0.000 2.439 88 V HA 0.386 4.507 4.120 0.001 0.000 0.282 88 V C 0.512 176.548 176.094 -0.097 0.000 1.039 88 V CA -0.573 61.673 62.300 -0.090 0.000 0.913 88 V CB 1.534 33.330 31.823 -0.045 0.000 0.983 88 V HN 0.923 nan 8.190 nan 0.000 0.460 89 T N 4.538 119.070 114.554 -0.036 0.000 2.758 89 T HA 0.647 4.998 4.350 0.001 0.000 0.285 89 T C 0.021 174.752 174.700 0.053 0.000 0.981 89 T CA -0.262 61.835 62.100 -0.006 0.000 0.965 89 T CB 1.355 70.243 68.868 0.033 0.000 0.927 89 T HN 0.872 nan 8.240 nan 0.000 0.448 90 A N 3.385 126.262 122.820 0.095 0.000 2.273 90 A HA 0.632 4.952 4.320 0.001 0.000 0.315 90 A C -0.103 177.684 177.584 0.338 0.000 1.256 90 A CA -0.762 51.392 52.037 0.195 0.000 0.851 90 A CB 0.514 19.554 19.000 0.066 0.000 1.172 90 A HN 0.850 nan 8.150 nan 0.000 0.508 91 E N 3.215 123.622 120.200 0.344 0.000 2.165 91 E HA 0.449 4.800 4.350 0.001 0.000 0.266 91 E C -1.271 175.479 176.600 0.250 0.000 0.889 91 E CA -0.763 55.803 56.400 0.277 0.000 0.756 91 E CB 1.095 30.886 29.700 0.152 0.000 1.131 91 E HN 0.588 nan 8.360 nan 0.000 0.411 92 L N 5.257 126.544 121.223 0.108 0.000 2.462 92 L HA 0.165 4.506 4.340 0.001 0.000 0.272 92 L C 0.744 177.479 176.870 -0.225 0.000 1.166 92 L CA 0.412 55.043 54.840 -0.349 0.000 0.880 92 L CB 0.456 42.138 42.059 -0.630 0.000 1.142 92 L HN 0.664 nan 8.230 nan 0.000 0.473 93 R N 2.056 122.412 120.500 -0.239 0.000 2.195 93 R HA 0.284 4.625 4.340 0.001 0.000 0.197 93 R C -0.050 176.146 176.300 -0.173 0.000 0.990 93 R CA 0.821 56.835 56.100 -0.142 0.000 1.048 93 R CB -0.028 30.230 30.300 -0.070 0.000 0.997 93 R HN 0.800 nan 8.270 nan 0.000 0.502 94 S N -0.969 114.582 115.700 -0.249 0.000 2.547 94 S HA 0.543 5.013 4.470 0.001 0.000 0.270 94 S C -0.890 173.542 174.600 -0.279 0.000 1.150 94 S CA -0.868 57.203 58.200 -0.216 0.000 0.850 94 S CB 2.462 65.576 63.200 -0.143 0.000 1.118 94 S HN -0.169 nan 8.310 nan 0.000 0.461 95 V N 0.700 120.478 119.914 -0.226 0.000 2.525 95 V HA 0.891 5.012 4.120 0.001 0.000 0.299 95 V C -0.084 175.927 176.094 -0.138 0.000 1.034 95 V CA -0.033 62.141 62.300 -0.209 0.000 0.863 95 V CB 1.059 32.749 31.823 -0.221 0.000 0.999 95 V HN 1.249 nan 8.190 nan 0.000 0.423 96 E N 2.686 122.819 120.200 -0.111 0.000 2.518 96 E HA 0.644 4.995 4.350 0.001 0.000 0.240 96 E C 0.729 177.292 176.600 -0.062 0.000 0.996 96 E CA 0.300 56.654 56.400 -0.078 0.000 0.768 96 E CB 1.070 30.730 29.700 -0.067 0.000 1.329 96 E HN 1.906 nan 8.360 nan 0.000 0.408 97 G N 1.046 109.813 108.800 -0.055 0.000 2.601 97 G HA2 -0.244 3.717 3.960 0.001 0.000 0.306 97 G HA3 -0.244 3.717 3.960 0.001 0.000 0.306 97 G C 1.611 176.487 174.900 -0.041 0.000 1.172 97 G CA 2.142 47.218 45.100 -0.040 0.000 0.966 97 G HN 1.828 nan 8.290 nan 0.000 0.542 98 R N 0.664 121.145 120.500 -0.032 0.000 2.310 98 R HA 0.694 5.034 4.340 0.001 0.000 0.202 98 R C 1.598 177.877 176.300 -0.036 0.000 0.933 98 R CA 2.371 58.456 56.100 -0.026 0.000 1.054 98 R CB -0.836 29.455 30.300 -0.015 0.000 0.985 98 R HN 1.951 nan 8.270 nan 0.000 0.489 99 R N 0.604 121.072 120.500 -0.054 0.000 2.295 99 R HA 0.735 5.076 4.340 0.001 0.000 0.324 99 R C -1.025 175.210 176.300 -0.108 0.000 0.968 99 R CA -0.595 55.465 56.100 -0.065 0.000 0.837 99 R CB 0.348 30.613 30.300 -0.058 0.000 1.133 99 R HN 0.236 nan 8.270 nan 0.000 0.450 100 L N 0.984 122.137 121.223 -0.115 0.000 2.346 100 L HA 0.695 5.036 4.340 0.001 0.000 0.276 100 L C 0.443 177.153 176.870 -0.266 0.000 1.006 100 L CA -0.687 53.998 54.840 -0.257 0.000 0.817 100 L CB 2.398 44.293 42.059 -0.274 0.000 1.272 100 L HN 0.648 nan 8.230 nan 0.000 0.421 101 S N 1.927 117.392 115.700 -0.391 0.000 2.519 101 S HA 0.721 5.192 4.470 0.001 0.000 0.309 101 S C -1.732 172.690 174.600 -0.297 0.000 1.100 101 S CA -0.454 57.610 58.200 -0.226 0.000 1.059 101 S CB 0.413 63.539 63.200 -0.123 0.000 1.008 101 S HN 0.394 nan 8.310 nan 0.000 0.478 102 W N 3.337 124.631 121.300 -0.010 0.000 2.632 102 W HA 0.557 5.217 4.660 0.001 0.000 0.328 102 W C 0.269 176.816 176.519 0.047 0.000 1.044 102 W CA -0.992 56.371 57.345 0.029 0.000 1.225 102 W CB 0.837 30.339 29.460 0.069 0.000 1.396 102 W HN 0.542 nan 8.180 nan 0.000 0.499 103 R N 2.783 123.425 120.500 0.236 0.000 2.267 103 R HA 0.473 4.813 4.340 0.001 0.000 0.319 103 R C -0.683 175.733 176.300 0.194 0.000 1.067 103 R CA -0.316 55.889 56.100 0.175 0.000 0.936 103 R CB 0.381 30.748 30.300 0.112 0.000 1.006 103 R HN 0.503 nan 8.270 nan 0.000 0.452 104 V N 1.523 121.530 119.914 0.155 0.000 2.581 104 V HA 0.804 4.925 4.120 0.001 0.000 0.303 104 V C -0.486 175.653 176.094 0.076 0.000 1.041 104 V CA -0.676 61.689 62.300 0.109 0.000 0.907 104 V CB 1.696 33.567 31.823 0.080 0.000 0.994 104 V HN 0.889 nan 8.190 nan 0.000 0.442 105 S N 2.059 117.795 115.700 0.060 0.000 2.579 105 S HA 0.978 5.449 4.470 0.001 0.000 0.272 105 S C -0.631 173.994 174.600 0.043 0.000 1.141 105 S CA -0.217 58.018 58.200 0.058 0.000 0.843 105 S CB 1.784 65.028 63.200 0.074 0.000 1.122 105 S HN 2.360 nan 8.310 nan 0.000 0.468 106 A N 1.748 124.598 122.820 0.051 0.000 2.515 106 A HA 0.893 5.214 4.320 0.001 0.000 0.298 106 A C -0.859 176.775 177.584 0.083 0.000 1.059 106 A CA -0.758 51.290 52.037 0.018 0.000 0.698 106 A CB 1.298 20.311 19.000 0.022 0.000 1.289 106 A HN 1.404 nan 8.150 nan 0.000 0.404 107 H N 0.165 119.249 119.070 0.023 0.000 2.930 107 H HA 0.528 5.085 4.556 0.001 0.000 0.371 107 H C -1.596 173.735 175.328 0.005 0.000 1.169 107 H CA -0.343 55.718 56.048 0.021 0.000 1.157 107 H CB 2.113 31.881 29.762 0.009 0.000 1.789 107 H HN 0.541 nan 8.280 nan 0.000 0.547 108 D N 1.041 121.531 120.400 0.150 0.000 2.427 108 D HA 0.192 4.832 4.640 0.001 0.000 0.224 108 D C 1.505 177.867 176.300 0.104 0.000 1.157 108 D CA 0.209 54.234 54.000 0.042 0.000 0.828 108 D CB 0.167 40.980 40.800 0.022 0.000 0.974 108 D HN 1.030 nan 8.370 nan 0.000 0.498 109 G N -0.696 108.308 108.800 0.340 0.000 2.284 109 G HA2 -0.359 3.602 3.960 0.001 0.000 0.247 109 G HA3 -0.359 3.602 3.960 0.001 0.000 0.247 109 G C 0.931 175.878 174.900 0.079 0.000 1.012 109 G CA 0.410 45.628 45.100 0.195 0.000 0.618 109 G HN 0.361 nan 8.290 nan 0.000 0.521 110 V N -0.058 119.901 119.914 0.075 0.000 2.911 110 V HA 0.319 4.440 4.120 0.001 0.000 0.237 110 V C 0.559 176.674 176.094 0.036 0.000 1.156 110 V CA 1.460 63.781 62.300 0.036 0.000 1.180 110 V CB 0.377 32.218 31.823 0.030 0.000 0.932 110 V HN 0.355 nan 8.190 nan 0.000 0.483 111 D N 0.131 120.572 120.400 0.068 0.000 2.575 111 D HA 0.316 4.956 4.640 0.001 0.000 0.236 111 D C -0.625 175.744 176.300 0.115 0.000 1.075 111 D CA -0.498 53.544 54.000 0.070 0.000 0.860 111 D CB 1.902 42.747 40.800 0.074 0.000 1.475 111 D HN 0.036 nan 8.370 nan 0.000 0.474 112 E N 1.316 121.574 120.200 0.097 0.000 2.480 112 E HA 0.033 4.383 4.350 0.001 0.000 0.258 112 E C 1.003 177.684 176.600 0.134 0.000 0.984 112 E CA 0.221 56.697 56.400 0.127 0.000 0.930 112 E CB 0.800 30.552 29.700 0.087 0.000 0.936 112 E HN 0.473 nan 8.360 nan 0.000 0.466 113 I N 0.368 121.030 120.570 0.154 0.000 4.035 113 I HA 0.392 4.563 4.170 0.001 0.000 0.321 113 I C 0.827 177.054 176.117 0.184 0.000 1.289 113 I CA -0.127 61.290 61.300 0.194 0.000 1.236 113 I CB 0.817 38.955 38.000 0.229 0.000 1.076 113 I HN 0.354 nan 8.210 nan 0.000 0.418 114 G N -0.156 108.711 108.800 0.113 0.000 2.411 114 G HA2 0.514 4.474 3.960 0.001 0.000 0.295 114 G HA3 0.514 4.474 3.960 0.001 0.000 0.295 114 G C -1.620 173.315 174.900 0.057 0.000 1.542 114 G CA -0.309 44.834 45.100 0.071 0.000 0.814 114 G HN 0.027 nan 8.290 nan 0.000 0.557 115 S N -1.159 114.573 115.700 0.053 0.000 2.542 115 S HA 0.925 5.396 4.470 0.001 0.000 0.276 115 S C 0.246 174.879 174.600 0.056 0.000 1.148 115 S CA 0.707 58.941 58.200 0.057 0.000 0.886 115 S CB 1.453 64.690 63.200 0.061 0.000 1.109 115 S HN 2.479 nan 8.310 nan 0.000 0.458 116 G N 1.494 110.332 108.800 0.064 0.000 2.491 116 G HA2 0.401 4.362 3.960 0.001 0.000 0.183 116 G HA3 0.401 4.362 3.960 0.001 0.000 0.183 116 G C -0.930 174.026 174.900 0.093 0.000 1.221 116 G CA 0.226 45.368 45.100 0.070 0.000 0.996 116 G HN 1.291 nan 8.290 nan 0.000 0.474 117 T N -2.409 112.208 114.554 0.105 0.000 2.893 117 T HA 0.747 5.098 4.350 0.001 0.000 0.291 117 T C -1.029 173.795 174.700 0.206 0.000 1.028 117 T CA -0.484 61.701 62.100 0.143 0.000 0.995 117 T CB 2.214 71.143 68.868 0.101 0.000 1.051 117 T HN 0.944 nan 8.240 nan 0.000 0.470 118 H N 0.975 120.128 119.070 0.138 0.000 2.689 118 H HA 0.419 4.976 4.556 0.001 0.000 0.346 118 H C -1.140 174.321 175.328 0.221 0.000 1.037 118 H CA -0.603 55.528 56.048 0.138 0.000 1.234 118 H CB 1.614 31.430 29.762 0.091 0.000 1.572 118 H HN 0.772 nan 8.280 nan 0.000 0.524 119 E N 4.360 124.418 120.200 -0.236 0.000 2.207 119 E HA 0.474 4.825 4.350 0.001 0.000 0.270 119 E C -0.544 175.830 176.600 -0.377 0.000 0.927 119 E CA -0.958 55.322 56.400 -0.200 0.000 0.799 119 E CB 2.557 32.211 29.700 -0.075 0.000 1.172 119 E HN 0.477 nan 8.360 nan 0.000 0.404 120 R N 0.628 121.029 120.500 -0.165 0.000 2.771 120 R HA 0.736 5.077 4.340 0.001 0.000 0.274 120 R C -1.355 174.924 176.300 -0.035 0.000 0.987 120 R CA -1.044 54.998 56.100 -0.097 0.000 0.908 120 R CB 2.171 32.474 30.300 0.004 0.000 1.213 120 R HN 0.522 nan 8.270 nan 0.000 0.468 121 A N 1.711 124.508 122.820 -0.039 0.000 2.343 121 A HA 0.505 4.826 4.320 0.001 0.000 0.316 121 A C -0.408 177.150 177.584 -0.042 0.000 1.104 121 A CA -0.674 51.342 52.037 -0.036 0.000 0.768 121 A CB 1.380 20.358 19.000 -0.037 0.000 1.213 121 A HN 0.392 nan 8.150 nan 0.000 0.456 122 V N 3.563 123.463 119.914 -0.024 0.000 2.572 122 V HA 0.272 4.393 4.120 0.001 0.000 0.291 122 V C 0.228 176.300 176.094 -0.037 0.000 1.039 122 V CA 0.541 62.827 62.300 -0.023 0.000 1.055 122 V CB 0.071 31.893 31.823 -0.001 0.000 0.969 122 V HN 0.705 nan 8.190 nan 0.000 0.482 123 I N 0.382 120.915 120.570 -0.060 0.000 2.740 123 I HA 0.737 4.908 4.170 0.001 0.000 0.303 123 I C 0.242 176.354 176.117 -0.009 0.000 1.044 123 I CA -0.941 60.326 61.300 -0.055 0.000 1.064 123 I CB 1.606 39.487 38.000 -0.198 0.000 1.249 123 I HN 0.648 nan 8.210 nan 0.000 0.433 124 H N 4.186 123.280 119.070 0.041 0.000 2.846 124 H HA 0.506 5.063 4.556 0.001 0.000 0.278 124 H C 0.568 175.956 175.328 0.099 0.000 1.117 124 H CA -0.518 55.565 56.048 0.057 0.000 1.406 124 H CB 0.814 nan 29.762 nan 0.000 1.445 124 H HN 0.838 nan 8.280 nan 0.000 0.469 125 L N 1.695 122.964 121.223 0.076 0.000 2.127 125 L HA -0.180 4.161 4.340 0.001 0.000 0.211 125 L C 2.011 178.964 176.870 0.138 0.000 1.089 125 L CA 1.546 56.452 54.840 0.111 0.000 0.757 125 L CB -0.078 42.018 42.059 0.062 0.000 0.899 125 L HN 0.748 nan 8.230 nan 0.000 0.434 126 E N -0.466 119.789 120.200 0.091 0.000 2.076 126 E HA -0.118 4.233 4.350 0.001 0.000 0.190 126 E C 2.056 178.696 176.600 0.067 0.000 0.979 126 E CA 0.732 57.173 56.400 0.067 0.000 0.807 126 E CB -0.162 29.563 29.700 0.043 0.000 0.761 126 E HN 0.208 nan 8.360 nan 0.000 0.454 127 K N 0.197 120.645 120.400 0.080 0.000 2.062 127 K HA -0.042 4.279 4.320 0.001 0.000 0.205 127 K C 2.129 178.780 176.600 0.085 0.000 1.051 127 K CA 0.820 57.147 56.287 0.067 0.000 0.941 127 K CB -0.447 32.094 32.500 0.068 0.000 0.719 127 K HN 0.174 nan 8.250 nan 0.000 0.440 128 F N 3.220 123.173 119.950 0.004 0.000 2.075 128 F HA -0.203 4.324 4.527 0.001 0.000 0.297 128 F C 1.898 177.700 175.800 0.003 0.000 1.113 128 F CA 1.481 59.483 58.000 0.004 0.000 1.218 128 F CB -0.333 38.670 39.000 0.006 0.000 0.984 128 F HN 0.023 nan 8.300 nan 0.000 0.472 129 N N 0.894 119.628 118.700 0.057 0.000 2.149 129 N HA -0.187 4.554 4.740 0.001 0.000 0.188 129 N C 1.993 177.428 175.510 -0.125 0.000 1.019 129 N CA 1.426 54.446 53.050 -0.050 0.000 0.857 129 N CB -0.810 37.722 38.487 0.075 0.000 0.997 129 N HN 0.473 nan 8.380 nan 0.000 0.426 130 A N 1.453 124.225 122.820 -0.079 0.000 1.865 130 A HA -0.169 4.152 4.320 0.001 0.000 0.217 130 A C 2.159 179.669 177.584 -0.123 0.000 1.191 130 A CA 1.505 53.496 52.037 -0.076 0.000 0.623 130 A CB -0.486 18.492 19.000 -0.037 0.000 0.826 130 A HN 0.255 nan 8.150 nan 0.000 0.444 131 K N -0.338 119.959 120.400 -0.171 0.000 2.074 131 K HA -0.169 4.151 4.320 0.001 0.000 0.209 131 K C 1.989 178.426 176.600 -0.272 0.000 1.048 131 K CA 1.782 57.943 56.287 -0.210 0.000 0.926 131 K CB -0.604 31.762 32.500 -0.224 0.000 0.713 131 K HN 0.582 nan 8.250 nan 0.000 0.444 132 V N -0.898 118.770 119.914 -0.410 0.000 2.407 132 V HA -0.217 3.904 4.120 0.001 0.000 0.248 132 V C 2.172 178.168 176.094 -0.163 0.000 1.055 132 V CA 1.585 63.696 62.300 -0.316 0.000 1.049 132 V CB -0.567 31.045 31.823 -0.352 0.000 0.662 132 V HN 0.166 nan 8.190 nan 0.000 0.455 133 R N 1.087 121.507 120.500 -0.133 0.000 2.096 133 R HA -0.162 4.179 4.340 0.001 0.000 0.235 133 R C 2.602 178.862 176.300 -0.066 0.000 1.127 133 R CA 1.852 57.904 56.100 -0.079 0.000 0.968 133 R CB -0.470 29.792 30.300 -0.062 0.000 0.861 133 R HN 0.883 nan 8.270 nan 0.000 0.440 134 Q N 1.032 120.788 119.800 -0.074 0.000 2.541 134 Q HA -0.158 4.182 4.340 0.001 0.000 0.215 134 Q C 0.486 176.455 176.000 -0.051 0.000 0.977 134 Q CA 1.514 57.284 55.803 -0.056 0.000 0.934 134 Q CB 0.106 28.812 28.738 -0.053 0.000 0.988 134 Q HN 0.380 nan 8.270 nan 0.000 0.521 135 K N -0.636 119.728 120.400 -0.060 0.000 2.483 135 K HA 0.241 4.562 4.320 0.001 0.000 0.206 135 K C -0.544 176.032 176.600 -0.040 0.000 1.086 135 K CA -0.312 55.947 56.287 -0.047 0.000 1.052 135 K CB 0.774 33.245 32.500 -0.048 0.000 0.904 135 K HN -0.145 nan 8.250 nan 0.000 0.557 136 T N 4.405 118.933 114.554 -0.042 0.000 2.794 136 T HA 0.237 4.588 4.350 0.001 0.000 0.296 136 T C -1.802 172.885 174.700 -0.022 0.000 0.949 136 T CA -1.021 61.060 62.100 -0.032 0.000 1.101 136 T CB 0.968 69.816 68.868 -0.033 0.000 0.905 136 T HN 0.231 nan 8.240 nan 0.000 0.516 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.009 0.000 0.726