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 2r0h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFHILRLEST VDLSEPLKDN GIIVFQSDKL DLEPSPNLGP TGIDNTNVNL DATA SEQUENCE INAKGDVLLH IGIRRRENAF VFNSIPYGES RGPEERIPLE GTFGDRRDPS DATA SEQUENCE ITIFDHPDRY QIMIDYKTVY YYKKRLEGRC EKVSYKINEG QTPPFSDVLG DATA SEQUENCE VTVLYFANV 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 F N 2.680 122.450 119.950 -0.299 0.000 2.422 2 F HA 0.727 5.301 4.527 0.078 0.000 0.333 2 F C -1.084 174.407 175.800 -0.514 0.000 1.095 2 F CA 0.215 58.044 58.000 -0.285 0.000 1.038 2 F CB 0.930 39.837 39.000 -0.155 0.000 1.156 2 F HN 0.635 nan 8.300 nan 0.000 0.483 3 H N 4.719 123.243 119.070 -0.909 0.000 2.894 3 H HA 0.462 5.065 4.556 0.079 0.000 0.367 3 H C -1.023 173.804 175.328 -0.836 0.000 1.144 3 H CA -0.845 54.823 56.048 -0.633 0.000 1.180 3 H CB 1.643 31.195 29.762 -0.350 0.000 1.758 3 H HN 0.348 nan 8.280 nan 0.000 0.541 4 I N 2.918 123.297 120.570 -0.317 0.000 2.342 4 I HA 0.111 4.329 4.170 0.081 0.000 0.291 4 I C -0.619 175.458 176.117 -0.068 0.000 1.010 4 I CA -0.468 60.724 61.300 -0.180 0.000 1.308 4 I CB 0.925 38.915 38.000 -0.017 0.000 1.400 4 I HN 0.344 nan 8.210 nan 0.000 0.488 5 L N 8.529 129.731 121.223 -0.036 0.000 2.345 5 L HA 0.453 4.841 4.340 0.081 0.000 0.274 5 L C -0.078 176.884 176.870 0.153 0.000 0.999 5 L CA -0.368 54.503 54.840 0.051 0.000 0.849 5 L CB 0.713 42.804 42.059 0.052 0.000 1.220 5 L HN 0.478 nan 8.230 nan 0.000 0.422 6 R N 3.333 123.920 120.500 0.143 0.000 2.490 6 R HA 0.414 4.802 4.340 0.081 0.000 0.278 6 R C -0.580 175.829 176.300 0.182 0.000 1.069 6 R CA -1.080 55.116 56.100 0.161 0.000 1.080 6 R CB 0.923 31.272 30.300 0.082 0.000 1.030 6 R HN 0.555 nan 8.270 nan 0.000 0.491 7 L N 3.162 124.442 121.223 0.094 0.000 2.525 7 L HA -0.073 4.315 4.340 0.081 0.000 0.278 7 L C 0.189 176.952 176.870 -0.179 0.000 1.218 7 L CA 0.933 55.577 54.840 -0.326 0.000 0.878 7 L CB -0.142 41.658 42.059 -0.431 0.000 1.127 7 L HN 0.695 nan 8.230 nan 0.000 0.492 8 E N 1.580 121.660 120.200 -0.200 0.000 2.759 8 E HA -0.172 4.226 4.350 0.081 0.000 0.280 8 E C -0.431 176.156 176.600 -0.021 0.000 1.009 8 E CA 1.007 57.351 56.400 -0.093 0.000 0.849 8 E CB -1.865 27.780 29.700 -0.090 0.000 1.415 8 E HN 0.830 nan 8.360 nan 0.000 0.412 9 S N -2.023 113.688 115.700 0.018 0.000 2.704 9 S HA 0.823 5.342 4.470 0.081 0.000 0.296 9 S C -0.144 174.495 174.600 0.064 0.000 1.138 9 S CA -0.480 57.745 58.200 0.042 0.000 0.875 9 S CB 2.986 66.214 63.200 0.047 0.000 1.151 9 S HN -0.048 nan 8.310 nan 0.000 0.500 10 T N 1.312 115.896 114.554 0.050 0.000 2.881 10 T HA 0.660 5.059 4.350 0.081 0.000 0.290 10 T C -0.647 174.067 174.700 0.022 0.000 1.000 10 T CA -0.614 61.514 62.100 0.047 0.000 0.978 10 T CB 1.271 70.165 68.868 0.043 0.000 0.997 10 T HN 1.319 nan 8.240 nan 0.000 0.443 11 V N 0.015 119.927 119.914 -0.003 0.000 2.604 11 V HA 0.688 4.856 4.120 0.081 0.000 0.305 11 V C -0.715 175.322 176.094 -0.095 0.000 1.043 11 V CA -1.051 61.222 62.300 -0.046 0.000 0.888 11 V CB 1.787 33.566 31.823 -0.074 0.000 0.995 11 V HN 0.667 nan 8.190 nan 0.000 0.429 12 D N 3.892 124.246 120.400 -0.077 0.000 2.345 12 D HA 0.472 5.160 4.640 0.081 0.000 0.247 12 D C 0.215 176.413 176.300 -0.170 0.000 1.108 12 D CA 0.098 54.048 54.000 -0.083 0.000 0.894 12 D CB 1.752 42.534 40.800 -0.029 0.000 1.203 12 D HN 0.580 nan 8.370 nan 0.000 0.430 13 L N 0.882 122.005 121.223 -0.166 0.000 2.468 13 L HA 0.075 4.463 4.340 0.081 0.000 0.254 13 L C 1.955 178.821 176.870 -0.008 0.000 1.171 13 L CA -0.434 54.284 54.840 -0.203 0.000 0.809 13 L CB 0.689 42.672 42.059 -0.126 0.000 1.155 13 L HN 0.445 nan 8.230 nan 0.000 0.473 14 S N -0.416 115.353 115.700 0.115 0.000 2.419 14 S HA -0.089 4.429 4.470 0.081 0.000 0.233 14 S C 0.298 174.944 174.600 0.076 0.000 1.016 14 S CA 0.727 59.001 58.200 0.123 0.000 0.974 14 S CB -0.358 62.932 63.200 0.150 0.000 0.786 14 S HN 0.797 nan 8.310 nan 0.000 0.492 15 E N -0.718 119.524 120.200 0.070 0.000 2.422 15 E HA 0.479 4.877 4.350 0.081 0.000 0.280 15 E C -3.559 173.080 176.600 0.064 0.000 1.091 15 E CA -2.484 53.952 56.400 0.061 0.000 0.849 15 E CB 0.025 29.767 29.700 0.071 0.000 1.353 15 E HN -0.051 nan 8.360 nan 0.000 0.449 16 P HA 0.064 nan 4.420 nan 0.000 0.268 16 P C -0.590 176.773 177.300 0.105 0.000 1.204 16 P CA -0.477 62.662 63.100 0.066 0.000 0.768 16 P CB 0.278 32.012 31.700 0.057 0.000 0.842 17 L N 3.963 125.252 121.223 0.111 0.000 2.534 17 L HA 0.030 4.419 4.340 0.081 0.000 0.271 17 L C 0.501 177.493 176.870 0.204 0.000 1.178 17 L CA 0.714 55.650 54.840 0.161 0.000 0.907 17 L CB -0.449 41.675 42.059 0.109 0.000 1.164 17 L HN 0.276 nan 8.230 nan 0.000 0.482 18 K N 3.328 123.929 120.400 0.335 0.000 2.120 18 K HA 0.176 4.544 4.320 0.081 0.000 0.245 18 K C -0.384 176.386 176.600 0.284 0.000 1.024 18 K CA -0.893 55.544 56.287 0.250 0.000 0.906 18 K CB 0.312 32.874 32.500 0.104 0.000 1.051 18 K HN 0.558 nan 8.250 nan 0.000 0.491 19 D N 2.235 122.730 120.400 0.157 0.000 2.525 19 D HA -0.071 4.617 4.640 0.081 0.000 0.235 19 D C 0.223 176.636 176.300 0.188 0.000 1.137 19 D CA 0.815 54.883 54.000 0.113 0.000 0.868 19 D CB 0.069 40.899 40.800 0.051 0.000 1.180 19 D HN 0.487 nan 8.370 nan 0.000 0.465 20 N N 0.148 118.896 118.700 0.081 0.000 2.800 20 N HA -0.128 4.660 4.740 0.081 0.000 0.250 20 N C 0.470 176.194 175.510 0.357 0.000 1.078 20 N CA 1.091 54.212 53.050 0.118 0.000 0.804 20 N CB -1.444 37.151 38.487 0.179 0.000 1.135 20 N HN 0.567 nan 8.380 nan 0.000 0.565 21 G N 0.294 109.222 108.800 0.213 0.000 2.491 21 G HA2 0.476 4.484 3.960 0.081 0.000 0.242 21 G HA3 0.476 4.484 3.960 0.081 0.000 0.242 21 G C 0.272 175.148 174.900 -0.041 0.000 1.266 21 G CA -0.230 44.745 45.100 -0.210 0.000 0.844 21 G HN 0.297 nan 8.290 nan 0.000 0.571 22 I N 1.268 121.705 120.570 -0.221 0.000 2.433 22 I HA 0.369 4.587 4.170 0.081 0.000 0.292 22 I C -0.368 175.665 176.117 -0.140 0.000 1.001 22 I CA -0.531 60.724 61.300 -0.073 0.000 1.119 22 I CB 2.069 39.979 38.000 -0.149 0.000 1.289 22 I HN 0.192 nan 8.210 nan 0.000 0.438 23 I N 6.549 127.067 120.570 -0.088 0.000 2.418 23 I HA 0.381 4.599 4.170 0.081 0.000 0.287 23 I C -0.739 175.269 176.117 -0.181 0.000 1.008 23 I CA -0.828 60.361 61.300 -0.185 0.000 1.104 23 I CB 2.072 39.940 38.000 -0.220 0.000 1.264 23 I HN 0.180 nan 8.210 nan 0.000 0.438 24 V N 6.857 126.633 119.914 -0.230 0.000 2.357 24 V HA 0.375 4.544 4.120 0.081 0.000 0.284 24 V C -0.531 175.398 176.094 -0.274 0.000 1.018 24 V CA -0.513 61.703 62.300 -0.139 0.000 0.841 24 V CB 1.219 33.037 31.823 -0.008 0.000 0.991 24 V HN 0.376 nan 8.190 nan 0.000 0.437 25 F N 3.412 123.275 119.950 -0.145 0.000 2.391 25 F HA 0.491 5.065 4.527 0.078 0.000 0.359 25 F C 0.711 176.369 175.800 -0.238 0.000 1.122 25 F CA -0.215 57.656 58.000 -0.214 0.000 1.120 25 F CB 1.092 39.917 39.000 -0.292 0.000 1.142 25 F HN 0.426 nan 8.300 nan 0.000 0.483 26 Q N 2.126 121.898 119.800 -0.047 0.000 2.293 26 Q HA 0.479 4.868 4.340 0.081 0.000 0.261 26 Q C -0.605 175.342 176.000 -0.087 0.000 0.960 26 Q CA -0.771 54.998 55.803 -0.057 0.000 0.882 26 Q CB 2.445 31.199 28.738 0.026 0.000 1.275 26 Q HN 0.609 nan 8.270 nan 0.000 0.445 27 S N 0.841 116.475 115.700 -0.109 0.000 2.532 27 S HA 0.242 4.760 4.470 0.081 0.000 0.301 27 S C -0.221 174.397 174.600 0.031 0.000 1.083 27 S CA -0.682 57.486 58.200 -0.053 0.000 1.025 27 S CB 0.950 64.102 63.200 -0.080 0.000 1.056 27 S HN 0.723 nan 8.310 nan 0.000 0.494 28 D N 2.370 122.807 120.400 0.062 0.000 2.368 28 D HA 0.268 4.957 4.640 0.081 0.000 0.218 28 D C -0.177 176.165 176.300 0.070 0.000 1.112 28 D CA 0.003 54.041 54.000 0.063 0.000 0.834 28 D CB 0.034 40.869 40.800 0.058 0.000 0.953 28 D HN 0.395 nan 8.370 nan 0.000 0.505 29 K N -0.393 120.063 120.400 0.094 0.000 2.532 29 K HA 0.522 4.890 4.320 0.081 0.000 0.265 29 K C -1.905 174.755 176.600 0.100 0.000 0.948 29 K CA -1.045 55.291 56.287 0.082 0.000 0.842 29 K CB 2.512 35.051 32.500 0.064 0.000 1.392 29 K HN -0.061 nan 8.250 nan 0.000 0.436 30 L N 1.712 122.957 121.223 0.036 0.000 2.439 30 L HA 0.483 4.871 4.340 0.081 0.000 0.270 30 L C -1.902 174.913 176.870 -0.092 0.000 0.972 30 L CA -0.079 54.743 54.840 -0.030 0.000 0.836 30 L CB 1.737 43.796 42.059 0.001 0.000 1.255 30 L HN 0.628 nan 8.230 nan 0.000 0.404 31 D N 4.267 124.554 120.400 -0.189 0.000 2.336 31 D HA 0.269 4.957 4.640 0.081 0.000 0.248 31 D C 0.239 176.398 176.300 -0.236 0.000 1.326 31 D CA -0.202 53.699 54.000 -0.165 0.000 0.973 31 D CB 0.776 41.497 40.800 -0.130 0.000 1.255 31 D HN 0.590 nan 8.370 nan 0.000 0.558 32 L N 1.374 122.478 121.223 -0.198 0.000 2.554 32 L HA 0.142 4.530 4.340 0.081 0.000 0.226 32 L C 0.901 177.678 176.870 -0.155 0.000 1.137 32 L CA 0.304 55.021 54.840 -0.206 0.000 0.863 32 L CB -0.030 41.942 42.059 -0.145 0.000 0.985 32 L HN 0.241 nan 8.230 nan 0.000 0.451 33 E N 1.278 121.404 120.200 -0.124 0.000 2.384 33 E HA 0.138 4.537 4.350 0.081 0.000 0.266 33 E C -2.067 174.465 176.600 -0.114 0.000 1.012 33 E CA -1.901 54.440 56.400 -0.098 0.000 0.901 33 E CB 0.117 29.772 29.700 -0.075 0.000 0.967 33 E HN -0.040 nan 8.360 nan 0.000 0.435 34 P HA -0.067 nan 4.420 nan 0.000 0.268 34 P C -0.111 177.132 177.300 -0.095 0.000 1.208 34 P CA 0.099 63.137 63.100 -0.103 0.000 0.777 34 P CB 0.478 32.127 31.700 -0.084 0.000 0.875 35 S N 3.094 118.733 115.700 -0.100 0.000 2.544 35 S HA 0.053 4.571 4.470 0.081 0.000 0.290 35 S C -1.270 173.288 174.600 -0.069 0.000 1.276 35 S CA -0.840 57.308 58.200 -0.088 0.000 1.075 35 S CB -0.501 62.646 63.200 -0.088 0.000 0.849 35 S HN 0.259 nan 8.310 nan 0.000 0.494 36 P HA -0.065 nan 4.420 nan 0.000 0.216 36 P C -0.502 176.771 177.300 -0.044 0.000 1.153 36 P CA 1.186 64.257 63.100 -0.048 0.000 0.858 36 P CB 0.008 31.682 31.700 -0.043 0.000 0.789 37 N N -0.583 118.089 118.700 -0.046 0.000 2.425 37 N HA 0.183 4.972 4.740 0.081 0.000 0.268 37 N C 0.376 175.858 175.510 -0.047 0.000 0.991 37 N CA -0.546 52.479 53.050 -0.042 0.000 0.931 37 N CB 1.200 39.663 38.487 -0.039 0.000 1.130 37 N HN -0.113 nan 8.380 nan 0.000 0.493 38 L N 3.027 124.225 121.223 -0.043 0.000 2.202 38 L HA 0.352 4.740 4.340 0.081 0.000 0.205 38 L C 0.922 177.767 176.870 -0.042 0.000 1.083 38 L CA 1.254 56.067 54.840 -0.045 0.000 0.790 38 L CB -0.624 41.410 42.059 -0.042 0.000 0.942 38 L HN 0.759 nan 8.230 nan 0.000 0.452 39 G N -0.901 107.878 108.800 -0.036 0.000 2.828 39 G HA2 -0.212 3.797 3.960 0.081 0.000 0.463 39 G HA3 -0.212 3.797 3.960 0.081 0.000 0.463 39 G C -1.777 173.105 174.900 -0.031 0.000 1.394 39 G CA -0.196 44.884 45.100 -0.033 0.000 0.862 39 G HN 0.205 nan 8.290 nan 0.000 0.540 40 P HA -0.066 nan 4.420 nan 0.000 0.226 40 P C 1.868 179.152 177.300 -0.026 0.000 1.153 40 P CA 2.406 65.491 63.100 -0.025 0.000 0.777 40 P CB -0.262 31.424 31.700 -0.024 0.000 0.794 41 T N -4.006 110.530 114.554 -0.029 0.000 2.904 41 T HA 0.109 4.507 4.350 0.081 0.000 0.267 41 T C 1.786 176.468 174.700 -0.030 0.000 1.059 41 T CA 1.307 63.389 62.100 -0.030 0.000 1.137 41 T CB -1.361 67.488 68.868 -0.032 0.000 0.879 41 T HN 0.233 nan 8.240 nan 0.000 0.467 42 G N 1.315 110.096 108.800 -0.032 0.000 2.162 42 G HA2 -0.202 3.807 3.960 0.081 0.000 0.260 42 G HA3 -0.202 3.807 3.960 0.081 0.000 0.260 42 G C 0.054 174.933 174.900 -0.035 0.000 0.976 42 G CA 0.337 45.418 45.100 -0.032 0.000 0.655 42 G HN 0.694 nan 8.290 nan 0.000 0.533 43 I N 0.931 121.479 120.570 -0.038 0.000 2.439 43 I HA 0.243 4.461 4.170 0.081 0.000 0.285 43 I C -0.836 175.251 176.117 -0.050 0.000 1.021 43 I CA -0.902 60.372 61.300 -0.042 0.000 1.091 43 I CB 1.788 39.766 38.000 -0.036 0.000 1.242 43 I HN -0.003 nan 8.210 nan 0.000 0.439 44 D N 6.533 126.896 120.400 -0.062 0.000 2.359 44 D HA 0.074 4.762 4.640 0.081 0.000 0.250 44 D C -0.737 175.512 176.300 -0.085 0.000 1.264 44 D CA 0.355 54.308 54.000 -0.078 0.000 0.911 44 D CB 0.385 41.132 40.800 -0.090 0.000 1.056 44 D HN 0.416 nan 8.370 nan 0.000 0.499 45 N N 2.540 121.197 118.700 -0.073 0.000 2.480 45 N HA 0.295 5.083 4.740 0.081 0.000 0.289 45 N C -1.774 173.703 175.510 -0.055 0.000 1.073 45 N CA -0.435 52.581 53.050 -0.057 0.000 0.885 45 N CB 1.513 39.989 38.487 -0.018 0.000 1.421 45 N HN 0.027 nan 8.380 nan 0.000 0.503 46 T N 3.322 117.838 114.554 -0.063 0.000 2.861 46 T HA 0.596 4.994 4.350 0.081 0.000 0.287 46 T C -0.936 173.770 174.700 0.010 0.000 1.003 46 T CA -0.844 61.239 62.100 -0.029 0.000 0.977 46 T CB 0.777 69.624 68.868 -0.035 0.000 0.996 46 T HN 0.665 nan 8.240 nan 0.000 0.448 47 N N 0.511 119.239 118.700 0.046 0.000 2.494 47 N HA 0.613 5.402 4.740 0.081 0.000 0.270 47 N C -1.315 174.194 175.510 -0.001 0.000 1.285 47 N CA -0.784 52.232 53.050 -0.057 0.000 0.812 47 N CB 2.071 40.414 38.487 -0.239 0.000 1.557 47 N HN 0.483 nan 8.380 nan 0.000 0.487 48 V N -1.314 118.479 119.914 -0.201 0.000 2.815 48 V HA 0.763 4.932 4.120 0.081 0.000 0.314 48 V C -0.970 174.960 176.094 -0.274 0.000 1.064 48 V CA -0.704 61.405 62.300 -0.319 0.000 0.952 48 V CB 1.275 32.524 31.823 -0.956 0.000 1.020 48 V HN 0.822 nan 8.190 nan 0.000 0.439 49 N N 2.291 120.917 118.700 -0.123 0.000 2.277 49 N HA 0.728 5.516 4.740 0.081 0.000 0.286 49 N C -1.455 174.077 175.510 0.037 0.000 1.140 49 N CA -0.638 52.396 53.050 -0.027 0.000 0.799 49 N CB 2.173 40.702 38.487 0.070 0.000 1.596 49 N HN 0.792 nan 8.380 nan 0.000 0.473 50 L N 1.871 123.098 121.223 0.007 0.000 2.296 50 L HA 0.624 5.012 4.340 0.081 0.000 0.286 50 L C -0.720 176.177 176.870 0.044 0.000 1.023 50 L CA -0.647 54.203 54.840 0.017 0.000 0.812 50 L CB 0.801 42.808 42.059 -0.088 0.000 1.223 50 L HN 0.405 nan 8.230 nan 0.000 0.421 51 I N 2.730 123.333 120.570 0.055 0.000 2.569 51 I HA 0.333 4.551 4.170 0.081 0.000 0.296 51 I C -0.249 175.903 176.117 0.057 0.000 1.028 51 I CA -0.758 60.582 61.300 0.066 0.000 1.082 51 I CB 2.115 40.153 38.000 0.063 0.000 1.264 51 I HN 0.636 nan 8.210 nan 0.000 0.429 52 N N 4.275 123.013 118.700 0.063 0.000 2.476 52 N HA 0.361 5.149 4.740 0.081 0.000 0.287 52 N C 0.786 176.306 175.510 0.016 0.000 1.262 52 N CA -0.336 52.744 53.050 0.050 0.000 0.980 52 N CB 0.494 39.020 38.487 0.064 0.000 1.163 52 N HN 0.629 nan 8.380 nan 0.000 0.592 53 A N -0.225 122.599 122.820 0.006 0.000 1.978 53 A HA -0.156 4.212 4.320 0.081 0.000 0.220 53 A C 1.654 179.200 177.584 -0.063 0.000 1.170 53 A CA 1.324 53.349 52.037 -0.021 0.000 0.636 53 A CB -0.696 18.297 19.000 -0.011 0.000 0.810 53 A HN 0.740 nan 8.150 nan 0.000 0.448 54 K N -1.489 118.875 120.400 -0.059 0.000 2.525 54 K HA 0.196 4.565 4.320 0.081 0.000 0.192 54 K C 1.053 177.510 176.600 -0.239 0.000 1.029 54 K CA 0.475 56.688 56.287 -0.124 0.000 1.029 54 K CB -0.086 32.386 32.500 -0.047 0.000 0.814 54 K HN 0.684 nan 8.250 nan 0.000 0.503 55 G N 2.004 110.728 108.800 -0.126 0.000 2.157 55 G HA2 -0.186 3.823 3.960 0.081 0.000 0.239 55 G HA3 -0.186 3.823 3.960 0.081 0.000 0.239 55 G C -0.547 174.442 174.900 0.148 0.000 0.982 55 G CA -0.201 44.863 45.100 -0.060 0.000 0.650 55 G HN 0.254 nan 8.290 nan 0.000 0.527 56 D N 0.195 120.669 120.400 0.122 0.000 2.389 56 D HA 0.385 5.073 4.640 0.081 0.000 0.247 56 D C 0.674 177.055 176.300 0.135 0.000 1.128 56 D CA -0.010 54.083 54.000 0.156 0.000 0.884 56 D CB 1.813 42.689 40.800 0.127 0.000 1.194 56 D HN 0.077 nan 8.370 nan 0.000 0.441 57 V N 4.432 124.427 119.914 0.136 0.000 2.356 57 V HA 0.027 4.196 4.120 0.081 0.000 0.258 57 V C 1.709 177.888 176.094 0.141 0.000 1.065 57 V CA -0.173 62.202 62.300 0.125 0.000 0.935 57 V CB 0.401 32.297 31.823 0.122 0.000 1.061 57 V HN 0.465 nan 8.190 nan 0.000 0.484 58 L N 4.271 125.580 121.223 0.143 0.000 2.046 58 L HA 0.000 4.389 4.340 0.081 0.000 0.208 58 L C 0.611 177.612 176.870 0.220 0.000 1.077 58 L CA 1.475 56.441 54.840 0.211 0.000 0.747 58 L CB -0.073 42.129 42.059 0.238 0.000 0.896 58 L HN 0.477 nan 8.230 nan 0.000 0.432 59 L N -1.060 120.195 121.223 0.054 0.000 2.505 59 L HA 0.391 4.779 4.340 0.081 0.000 0.266 59 L C -0.866 175.976 176.870 -0.047 0.000 0.954 59 L CA -0.310 54.468 54.840 -0.103 0.000 0.852 59 L CB 1.541 43.361 42.059 -0.398 0.000 1.282 59 L HN -0.043 nan 8.230 nan 0.000 0.403 60 H N 6.126 125.120 119.070 -0.126 0.000 2.505 60 H HA 0.544 5.148 4.556 0.081 0.000 0.338 60 H C -1.494 173.818 175.328 -0.026 0.000 1.057 60 H CA -0.657 55.356 56.048 -0.058 0.000 1.202 60 H CB 1.599 31.351 29.762 -0.016 0.000 1.466 60 H HN 0.686 nan 8.280 nan 0.000 0.499 61 I N 4.839 125.158 120.570 -0.418 0.000 2.411 61 I HA 0.283 4.502 4.170 0.081 0.000 0.284 61 I C 0.366 176.238 176.117 -0.409 0.000 1.012 61 I CA -0.629 60.544 61.300 -0.212 0.000 1.119 61 I CB 1.719 39.689 38.000 -0.050 0.000 1.261 61 I HN 0.604 nan 8.210 nan 0.000 0.448 62 G N 7.189 115.782 108.800 -0.346 0.000 2.452 62 G HA2 0.671 4.679 3.960 0.081 0.000 0.324 62 G HA3 0.671 4.679 3.960 0.081 0.000 0.324 62 G C -0.696 174.121 174.900 -0.139 0.000 1.214 62 G CA -0.422 44.542 45.100 -0.227 0.000 0.947 62 G HN 0.318 nan 8.290 nan 0.000 0.478 63 I N 2.120 122.600 120.570 -0.150 0.000 2.336 63 I HA 0.444 4.663 4.170 0.081 0.000 0.292 63 I C -0.300 175.661 176.117 -0.260 0.000 0.991 63 I CA -0.920 60.196 61.300 -0.306 0.000 1.227 63 I CB 1.540 39.369 38.000 -0.285 0.000 1.366 63 I HN 0.249 nan 8.210 nan 0.000 0.466 64 R N 6.504 126.830 120.500 -0.290 0.000 2.402 64 R HA 0.342 4.730 4.340 0.081 0.000 0.290 64 R C 0.888 177.067 176.300 -0.201 0.000 1.321 64 R CA -0.442 55.539 56.100 -0.199 0.000 1.283 64 R CB 0.743 30.951 30.300 -0.154 0.000 1.111 64 R HN 0.557 nan 8.270 nan 0.000 0.578 65 R N 0.440 120.820 120.500 -0.199 0.000 2.241 65 R HA -0.047 4.341 4.340 0.081 0.000 0.224 65 R C 1.060 177.286 176.300 -0.123 0.000 1.101 65 R CA 1.248 57.243 56.100 -0.175 0.000 0.995 65 R CB 0.196 30.385 30.300 -0.185 0.000 0.870 65 R HN 0.231 nan 8.270 nan 0.000 0.463 66 R N -0.117 120.319 120.500 -0.107 0.000 2.362 66 R HA 0.068 4.457 4.340 0.081 0.000 0.227 66 R C 0.628 176.887 176.300 -0.069 0.000 0.905 66 R CA 0.301 56.354 56.100 -0.079 0.000 1.067 66 R CB 0.538 30.797 30.300 -0.069 0.000 1.078 66 R HN 0.282 nan 8.270 nan 0.000 0.516 67 E N 0.522 120.673 120.200 -0.082 0.000 2.562 67 E HA 0.055 4.453 4.350 0.081 0.000 0.214 67 E C -0.522 176.036 176.600 -0.070 0.000 0.979 67 E CA -0.237 56.122 56.400 -0.068 0.000 1.002 67 E CB 0.414 30.072 29.700 -0.070 0.000 1.048 67 E HN 0.230 nan 8.360 nan 0.000 0.488 68 N N 0.907 119.555 118.700 -0.086 0.000 2.714 68 N HA -0.237 4.551 4.740 0.081 0.000 0.253 68 N C -1.220 174.240 175.510 -0.083 0.000 1.024 68 N CA 0.183 53.187 53.050 -0.076 0.000 0.726 68 N CB -0.494 37.972 38.487 -0.036 0.000 0.908 68 N HN 0.255 nan 8.380 nan 0.000 0.542 69 A N 0.564 123.292 122.820 -0.154 0.000 2.597 69 A HA 0.653 5.021 4.320 0.081 0.000 0.292 69 A C -1.334 176.078 177.584 -0.288 0.000 1.057 69 A CA -0.621 51.330 52.037 -0.144 0.000 0.674 69 A CB 0.778 19.724 19.000 -0.089 0.000 1.278 69 A HN 0.185 nan 8.150 nan 0.000 0.416 70 F N 0.373 120.176 119.950 -0.244 0.000 2.425 70 F HA 0.611 5.190 4.527 0.085 0.000 0.331 70 F C 0.256 175.661 175.800 -0.659 0.000 1.085 70 F CA -0.288 57.435 58.000 -0.461 0.000 1.028 70 F CB 2.186 40.811 39.000 -0.624 0.000 1.177 70 F HN 0.312 nan 8.300 nan 0.000 0.487 71 V N 3.902 123.537 119.914 -0.465 0.000 2.487 71 V HA 0.424 4.592 4.120 0.081 0.000 0.298 71 V C -0.882 174.977 176.094 -0.392 0.000 1.028 71 V CA -0.885 61.208 62.300 -0.344 0.000 0.860 71 V CB 1.486 33.265 31.823 -0.073 0.000 0.991 71 V HN 0.438 nan 8.190 nan 0.000 0.427 72 F N 3.636 123.622 119.950 0.060 0.000 2.508 72 F HA 0.759 5.336 4.527 0.083 0.000 0.325 72 F C 0.338 176.205 175.800 0.112 0.000 1.090 72 F CA -0.532 57.455 58.000 -0.022 0.000 0.945 72 F CB 1.887 40.818 39.000 -0.116 0.000 1.156 72 F HN 0.514 nan 8.300 nan 0.000 0.463 73 N N -0.329 118.499 118.700 0.213 0.000 3.261 73 N HA 0.445 5.233 4.740 0.081 0.000 0.248 73 N C -1.959 173.694 175.510 0.238 0.000 1.498 73 N CA -0.524 52.705 53.050 0.298 0.000 0.884 73 N CB 2.045 40.631 38.487 0.165 0.000 1.428 73 N HN 0.424 nan 8.380 nan 0.000 0.517 74 S N 0.374 116.237 115.700 0.271 0.000 2.536 74 S HA 0.740 5.259 4.470 0.081 0.000 0.287 74 S C -1.109 173.571 174.600 0.133 0.000 1.101 74 S CA -0.403 57.934 58.200 0.227 0.000 0.950 74 S CB 1.254 64.639 63.200 0.309 0.000 1.056 74 S HN 0.390 nan 8.310 nan 0.000 0.481 75 I N 3.232 123.862 120.570 0.100 0.000 2.468 75 I HA 0.390 4.608 4.170 0.081 0.000 0.284 75 I C -2.689 173.477 176.117 0.082 0.000 1.038 75 I CA -2.132 59.203 61.300 0.058 0.000 1.083 75 I CB 1.417 39.420 38.000 0.005 0.000 1.223 75 I HN 0.289 nan 8.210 nan 0.000 0.443 76 P HA -0.000 nan 4.420 nan 0.000 0.269 76 P C -0.633 176.734 177.300 0.110 0.000 1.209 76 P CA -0.141 63.021 63.100 0.104 0.000 0.776 76 P CB 0.248 31.997 31.700 0.082 0.000 0.876 77 Y N 2.483 122.802 120.300 0.032 0.000 2.881 77 Y HA 0.101 4.699 4.550 0.080 0.000 0.335 77 Y C 1.706 177.618 175.900 0.019 0.000 1.263 77 Y CA 1.645 59.761 58.100 0.025 0.000 1.572 77 Y CB -0.461 38.014 38.460 0.026 0.000 1.237 77 Y HN 0.823 nan 8.280 nan 0.000 0.568 78 G N 3.904 112.356 108.800 -0.580 0.000 2.212 78 G HA2 -0.302 3.706 3.960 0.081 0.000 0.267 78 G HA3 -0.302 3.706 3.960 0.081 0.000 0.267 78 G C -0.065 174.733 174.900 -0.170 0.000 1.002 78 G CA 0.584 45.427 45.100 -0.428 0.000 0.729 78 G HN 0.672 nan 8.290 nan 0.000 0.517 79 E N -0.328 119.813 120.200 -0.097 0.000 2.299 79 E HA 0.596 4.994 4.350 0.081 0.000 0.260 79 E C 0.478 177.054 176.600 -0.040 0.000 0.944 79 E CA -0.282 56.093 56.400 -0.042 0.000 0.815 79 E CB 1.402 31.101 29.700 -0.001 0.000 1.252 79 E HN 0.366 nan 8.360 nan 0.000 0.418 80 S N 0.420 116.105 115.700 -0.025 0.000 2.614 80 S HA 0.253 4.772 4.470 0.081 0.000 0.265 80 S C 0.384 174.975 174.600 -0.014 0.000 1.303 80 S CA -0.909 57.276 58.200 -0.026 0.000 1.000 80 S CB 0.711 63.899 63.200 -0.020 0.000 0.935 80 S HN 0.576 nan 8.310 nan 0.000 0.551 81 R N 0.477 120.964 120.500 -0.023 0.000 2.801 81 R HA 0.550 4.938 4.340 0.081 0.000 0.273 81 R C 0.677 176.989 176.300 0.019 0.000 1.080 81 R CA -0.387 55.706 56.100 -0.011 0.000 1.197 81 R CB -0.414 29.862 30.300 -0.040 0.000 1.109 81 R HN 0.714 nan 8.270 nan 0.000 0.535 82 G N 0.153 108.982 108.800 0.049 0.000 2.583 82 G HA2 0.418 4.427 3.960 0.081 0.000 0.280 82 G HA3 0.418 4.427 3.960 0.081 0.000 0.280 82 G C -2.282 172.661 174.900 0.072 0.000 1.376 82 G CA -1.557 43.583 45.100 0.067 0.000 1.043 82 G HN 0.615 nan 8.290 nan 0.000 0.538 83 P HA 0.177 nan 4.420 nan 0.000 0.271 83 P C -0.612 176.763 177.300 0.126 0.000 1.218 83 P CA 0.061 63.211 63.100 0.084 0.000 0.780 83 P CB 1.288 33.035 31.700 0.079 0.000 0.901 84 E N 1.294 121.561 120.200 0.110 0.000 2.313 84 E HA 0.228 4.626 4.350 0.081 0.000 0.272 84 E C -0.252 176.453 176.600 0.175 0.000 1.038 84 E CA -0.435 56.049 56.400 0.140 0.000 0.863 84 E CB 0.880 30.625 29.700 0.076 0.000 1.060 84 E HN 0.419 nan 8.360 nan 0.000 0.402 85 E N 2.316 122.670 120.200 0.256 0.000 2.176 85 E HA 0.374 4.772 4.350 0.081 0.000 0.267 85 E C -0.679 176.001 176.600 0.133 0.000 0.893 85 E CA -0.493 56.076 56.400 0.281 0.000 0.761 85 E CB 1.735 31.732 29.700 0.495 0.000 1.133 85 E HN 0.200 nan 8.360 nan 0.000 0.409 86 R N 2.353 122.882 120.500 0.049 0.000 2.807 86 R HA 0.658 5.046 4.340 0.081 0.000 0.276 86 R C -0.378 175.912 176.300 -0.017 0.000 0.979 86 R CA -0.752 55.309 56.100 -0.064 0.000 0.928 86 R CB 1.788 32.072 30.300 -0.027 0.000 1.191 86 R HN 0.542 nan 8.270 nan 0.000 0.471 87 I N -1.916 118.645 120.570 -0.016 0.000 2.969 87 I HA 0.640 4.858 4.170 0.081 0.000 0.307 87 I C -2.790 173.409 176.117 0.136 0.000 1.149 87 I CA -3.196 58.165 61.300 0.103 0.000 1.008 87 I CB 2.519 40.618 38.000 0.166 0.000 1.232 87 I HN 0.280 nan 8.210 nan 0.000 0.435 88 P HA 0.123 nan 4.420 nan 0.000 0.272 88 P C 0.164 177.584 177.300 0.199 0.000 1.223 88 P CA -0.370 62.800 63.100 0.118 0.000 0.784 88 P CB 0.892 32.649 31.700 0.095 0.000 0.923 89 L N 1.940 123.212 121.223 0.081 0.000 2.145 89 L HA 0.110 4.499 4.340 0.081 0.000 0.201 89 L C 0.563 177.515 176.870 0.136 0.000 1.075 89 L CA 1.330 56.187 54.840 0.027 0.000 0.773 89 L CB -1.009 40.920 42.059 -0.217 0.000 0.936 89 L HN 0.332 nan 8.230 nan 0.000 0.451 90 E N -0.016 120.232 120.200 0.080 0.000 2.481 90 E HA 0.232 4.630 4.350 0.081 0.000 0.263 90 E C 0.964 177.629 176.600 0.108 0.000 0.992 90 E CA 0.786 57.237 56.400 0.085 0.000 0.938 90 E CB -0.162 29.570 29.700 0.054 0.000 0.933 90 E HN 0.518 nan 8.360 nan 0.000 0.453 91 G N 2.244 111.107 108.800 0.104 0.000 2.162 91 G HA2 -0.359 3.649 3.960 0.081 0.000 0.260 91 G HA3 -0.359 3.649 3.960 0.081 0.000 0.260 91 G C 0.888 175.833 174.900 0.075 0.000 0.976 91 G CA 0.887 46.039 45.100 0.087 0.000 0.655 91 G HN 0.654 nan 8.290 nan 0.000 0.533 92 T N -2.617 111.992 114.554 0.092 0.000 3.044 92 T HA 0.540 4.938 4.350 0.081 0.000 0.237 92 T C 1.230 175.848 174.700 -0.138 0.000 1.001 92 T CA 0.618 62.694 62.100 -0.040 0.000 1.160 92 T CB 0.166 69.022 68.868 -0.020 0.000 0.889 92 T HN 0.241 nan 8.240 nan 0.000 0.442 93 F N 1.299 121.338 119.950 0.149 0.000 2.375 93 F HA 0.630 5.208 4.527 0.086 0.000 0.317 93 F C 1.939 177.785 175.800 0.078 0.000 1.124 93 F CA 0.370 58.441 58.000 0.117 0.000 1.050 93 F CB 0.863 39.944 39.000 0.134 0.000 1.314 93 F HN 0.445 nan 8.300 nan 0.000 0.511 94 G N 0.097 109.070 108.800 0.289 0.000 2.316 94 G HA2 -0.239 3.770 3.960 0.081 0.000 0.203 94 G HA3 -0.239 3.770 3.960 0.081 0.000 0.203 94 G C 0.702 175.674 174.900 0.120 0.000 0.999 94 G CA 0.113 45.312 45.100 0.165 0.000 0.649 94 G HN 0.555 nan 8.290 nan 0.000 0.489 95 D N 0.797 121.268 120.400 0.118 0.000 2.234 95 D HA 0.143 4.832 4.640 0.081 0.000 0.205 95 D C 1.564 177.917 176.300 0.089 0.000 0.962 95 D CA 1.259 55.312 54.000 0.088 0.000 0.855 95 D CB 0.131 40.976 40.800 0.075 0.000 0.951 95 D HN 0.828 nan 8.370 nan 0.000 0.500 96 R N -1.296 119.269 120.500 0.109 0.000 2.774 96 R HA 0.562 4.951 4.340 0.081 0.000 0.272 96 R C 0.153 176.515 176.300 0.104 0.000 1.000 96 R CA -0.776 55.383 56.100 0.098 0.000 0.906 96 R CB 1.402 31.761 30.300 0.098 0.000 1.227 96 R HN -0.286 nan 8.270 nan 0.000 0.468 97 R N 0.073 120.622 120.500 0.081 0.000 2.240 97 R HA -0.009 4.379 4.340 0.081 0.000 0.203 97 R C -0.420 175.928 176.300 0.079 0.000 1.011 97 R CA 1.013 57.156 56.100 0.072 0.000 1.007 97 R CB 0.044 30.377 30.300 0.054 0.000 0.911 97 R HN 0.650 nan 8.270 nan 0.000 0.468 98 D N 1.035 121.485 120.400 0.083 0.000 2.460 98 D HA 0.170 4.858 4.640 0.081 0.000 0.268 98 D C -2.563 173.785 176.300 0.080 0.000 1.153 98 D CA -2.301 51.745 54.000 0.076 0.000 0.929 98 D CB 0.971 41.809 40.800 0.063 0.000 1.015 98 D HN -0.059 nan 8.370 nan 0.000 0.502 99 P HA 0.147 nan 4.420 nan 0.000 0.272 99 P C -0.271 177.037 177.300 0.015 0.000 1.230 99 P CA -0.179 63.023 63.100 0.169 0.000 0.788 99 P CB 1.118 33.022 31.700 0.340 0.000 0.949 100 S N 0.397 116.086 115.700 -0.019 0.000 2.564 100 S HA 0.699 5.217 4.470 0.081 0.000 0.274 100 S C -0.795 173.723 174.600 -0.136 0.000 1.124 100 S CA -0.871 57.232 58.200 -0.161 0.000 0.869 100 S CB 1.073 64.080 63.200 -0.322 0.000 1.105 100 S HN 0.313 nan 8.310 nan 0.000 0.472 101 I N 2.030 122.541 120.570 -0.097 0.000 2.439 101 I HA 0.370 4.588 4.170 0.081 0.000 0.283 101 I C -0.604 175.531 176.117 0.029 0.000 1.023 101 I CA -0.308 60.965 61.300 -0.045 0.000 1.100 101 I CB 2.115 40.091 38.000 -0.040 0.000 1.238 101 I HN 0.663 nan 8.210 nan 0.000 0.445 102 T N 6.726 121.260 114.554 -0.033 0.000 2.859 102 T HA 0.664 5.062 4.350 0.081 0.000 0.281 102 T C -0.392 174.339 174.700 0.052 0.000 1.005 102 T CA -0.377 61.740 62.100 0.029 0.000 1.025 102 T CB 1.706 70.598 68.868 0.040 0.000 0.977 102 T HN 0.144 nan 8.240 nan 0.000 0.458 103 I N 3.154 123.773 120.570 0.082 0.000 2.447 103 I HA 0.429 4.647 4.170 0.081 0.000 0.287 103 I C -0.984 175.249 176.117 0.193 0.000 1.023 103 I CA -0.770 60.589 61.300 0.098 0.000 1.083 103 I CB 1.357 39.372 38.000 0.026 0.000 1.245 103 I HN 0.466 nan 8.210 nan 0.000 0.434 104 F N 5.673 125.639 119.950 0.028 0.000 2.388 104 F HA 0.430 5.006 4.527 0.081 0.000 0.358 104 F C 0.240 175.985 175.800 -0.092 0.000 1.122 104 F CA -1.666 56.310 58.000 -0.041 0.000 1.056 104 F CB 0.899 39.885 39.000 -0.024 0.000 1.155 104 F HN 0.591 nan 8.300 nan 0.000 0.461 105 D N 4.776 125.153 120.400 -0.038 0.000 2.382 105 D HA 0.190 4.878 4.640 0.081 0.000 0.245 105 D C -0.740 175.124 176.300 -0.727 0.000 1.120 105 D CA 0.411 54.311 54.000 -0.167 0.000 0.890 105 D CB 0.453 41.274 40.800 0.035 0.000 1.201 105 D HN 0.509 nan 8.370 nan 0.000 0.433 106 H N 2.094 121.007 119.070 -0.261 0.000 2.928 106 H HA 0.197 4.796 4.556 0.072 0.000 0.371 106 H C -1.811 173.388 175.328 -0.216 0.000 1.186 106 H CA -1.637 54.250 56.048 -0.269 0.000 1.134 106 H CB 1.378 30.995 29.762 -0.241 0.000 1.824 106 H HN 0.276 nan 8.280 nan 0.000 0.554 107 P HA -0.209 nan 4.420 nan 0.000 0.217 107 P C 0.763 178.004 177.300 -0.099 0.000 1.162 107 P CA 2.149 65.210 63.100 -0.065 0.000 0.901 107 P CB 0.251 31.921 31.700 -0.049 0.000 0.793 108 D N -2.474 117.866 120.400 -0.100 0.000 2.479 108 D HA 0.060 4.748 4.640 0.081 0.000 0.218 108 D C 0.462 176.673 176.300 -0.148 0.000 1.177 108 D CA -0.179 53.749 54.000 -0.120 0.000 0.830 108 D CB 0.107 40.849 40.800 -0.097 0.000 1.014 108 D HN 0.279 nan 8.370 nan 0.000 0.503 109 R N -1.595 118.808 120.500 -0.162 0.000 2.716 109 R HA 0.491 4.880 4.340 0.081 0.000 0.271 109 R C -1.811 174.422 176.300 -0.111 0.000 1.028 109 R CA -0.884 55.148 56.100 -0.113 0.000 0.883 109 R CB 0.471 30.770 30.300 -0.001 0.000 1.250 109 R HN -0.176 nan 8.270 nan 0.000 0.465 110 Y N 0.552 120.970 120.300 0.197 0.000 2.335 110 Y HA 0.300 4.896 4.550 0.077 0.000 0.338 110 Y C 0.005 175.955 175.900 0.083 0.000 0.977 110 Y CA -0.665 57.523 58.100 0.146 0.000 1.114 110 Y CB 2.245 40.772 38.460 0.112 0.000 1.182 110 Y HN 0.526 nan 8.280 nan 0.000 0.463 111 Q N 4.296 124.236 119.800 0.233 0.000 2.296 111 Q HA 0.537 4.925 4.340 0.081 0.000 0.257 111 Q C -1.369 174.574 176.000 -0.094 0.000 0.942 111 Q CA -0.324 55.387 55.803 -0.153 0.000 0.939 111 Q CB 0.620 29.405 28.738 0.078 0.000 1.198 111 Q HN 0.723 nan 8.270 nan 0.000 0.429 112 I N 5.123 125.549 120.570 -0.239 0.000 2.354 112 I HA 0.357 4.575 4.170 0.081 0.000 0.292 112 I C -0.314 175.699 176.117 -0.173 0.000 0.989 112 I CA -0.578 60.620 61.300 -0.171 0.000 1.188 112 I CB 1.466 39.308 38.000 -0.262 0.000 1.342 112 I HN 0.572 nan 8.210 nan 0.000 0.457 113 M N 6.477 126.006 119.600 -0.120 0.000 2.528 113 M HA 0.585 5.113 4.480 0.081 0.000 0.321 113 M C -1.021 175.162 176.300 -0.196 0.000 1.153 113 M CA -0.818 54.406 55.300 -0.126 0.000 0.951 113 M CB 2.768 35.344 32.600 -0.039 0.000 1.705 113 M HN 0.272 nan 8.290 nan 0.000 0.451 114 I N 2.368 122.786 120.570 -0.252 0.000 2.389 114 I HA 0.240 4.458 4.170 0.081 0.000 0.288 114 I C -0.366 175.575 176.117 -0.293 0.000 0.999 114 I CA -0.172 60.909 61.300 -0.365 0.000 1.129 114 I CB 1.315 38.946 38.000 -0.615 0.000 1.288 114 I HN 0.765 nan 8.210 nan 0.000 0.444 115 D N 6.268 126.477 120.400 -0.318 0.000 2.751 115 D HA -0.276 4.413 4.640 0.081 0.000 0.233 115 D C 0.127 176.319 176.300 -0.180 0.000 1.149 115 D CA 0.940 54.767 54.000 -0.289 0.000 0.682 115 D CB -1.356 39.397 40.800 -0.079 0.000 1.068 115 D HN 0.656 nan 8.370 nan 0.000 0.429 116 Y N -3.435 116.848 120.300 -0.029 0.000 4.881 116 Y HA -0.327 4.275 4.550 0.087 0.000 0.241 116 Y C 1.122 177.008 175.900 -0.023 0.000 0.985 116 Y CA 1.360 59.444 58.100 -0.026 0.000 1.976 116 Y CB -1.845 36.605 38.460 -0.018 0.000 1.528 116 Y HN 0.333 nan 8.280 nan 0.000 0.581 117 K N 1.348 121.773 120.400 0.042 0.000 2.235 117 K HA 0.463 4.831 4.320 0.081 0.000 0.266 117 K C -0.098 176.488 176.600 -0.023 0.000 0.980 117 K CA -0.324 55.977 56.287 0.024 0.000 0.849 117 K CB 0.965 33.467 32.500 0.003 0.000 1.098 117 K HN 0.033 nan 8.250 nan 0.000 0.445 118 T N 3.207 117.760 114.554 -0.002 0.000 2.853 118 T HA 0.029 4.427 4.350 0.081 0.000 0.298 118 T C 1.132 175.801 174.700 -0.052 0.000 0.978 118 T CA -0.303 61.764 62.100 -0.054 0.000 1.152 118 T CB 0.706 69.552 68.868 -0.037 0.000 0.914 118 T HN 0.550 nan 8.240 nan 0.000 0.539 119 V N 1.051 120.911 119.914 -0.091 0.000 3.635 119 V HA 0.512 4.680 4.120 0.081 0.000 0.266 119 V C -0.179 175.979 176.094 0.106 0.000 1.316 119 V CA 0.029 62.316 62.300 -0.021 0.000 1.060 119 V CB -0.506 31.252 31.823 -0.108 0.000 0.820 119 V HN 0.743 nan 8.190 nan 0.000 0.447 120 Y N -0.636 119.540 120.300 -0.206 0.000 2.620 120 Y HA 0.640 5.239 4.550 0.080 0.000 0.331 120 Y C -2.119 173.593 175.900 -0.314 0.000 1.173 120 Y CA -1.695 56.304 58.100 -0.168 0.000 1.076 120 Y CB 1.686 40.005 38.460 -0.234 0.000 1.336 120 Y HN 0.083 nan 8.280 nan 0.000 0.459 121 Y N 4.183 124.150 120.300 -0.555 0.000 2.326 121 Y HA 0.381 4.972 4.550 0.070 0.000 0.331 121 Y C -1.311 174.370 175.900 -0.365 0.000 0.962 121 Y CA -0.884 57.030 58.100 -0.311 0.000 1.167 121 Y CB 1.353 39.654 38.460 -0.265 0.000 1.148 121 Y HN 0.529 nan 8.280 nan 0.000 0.463 122 Y N 4.737 125.021 120.300 -0.027 0.000 2.353 122 Y HA 0.328 4.925 4.550 0.078 0.000 0.340 122 Y C 0.139 176.100 175.900 0.101 0.000 0.972 122 Y CA -1.186 56.975 58.100 0.102 0.000 1.157 122 Y CB 0.634 39.172 38.460 0.129 0.000 1.157 122 Y HN 0.485 nan 8.280 nan 0.000 0.495 123 K N 6.475 126.679 120.400 -0.327 0.000 2.451 123 K HA 0.048 4.417 4.320 0.081 0.000 0.280 123 K C -0.396 176.028 176.600 -0.293 0.000 1.020 123 K CA -0.124 56.004 56.287 -0.266 0.000 1.008 123 K CB 0.436 32.793 32.500 -0.238 0.000 0.917 123 K HN 0.749 nan 8.250 nan 0.000 0.478 124 K N 3.465 123.798 120.400 -0.112 0.000 2.436 124 K HA -0.048 4.321 4.320 0.081 0.000 0.275 124 K C 0.902 177.505 176.600 0.005 0.000 0.999 124 K CA 0.458 56.748 56.287 0.005 0.000 0.980 124 K CB 0.664 33.104 32.500 -0.101 0.000 0.919 124 K HN 0.606 nan 8.250 nan 0.000 0.484 125 R N 1.381 121.951 120.500 0.117 0.000 2.383 125 R HA 0.221 4.610 4.340 0.081 0.000 0.205 125 R C 0.245 176.603 176.300 0.097 0.000 0.875 125 R CA -0.012 56.139 56.100 0.085 0.000 1.039 125 R CB 0.345 30.720 30.300 0.124 0.000 1.267 125 R HN 0.366 nan 8.270 nan 0.000 0.635 126 L N 1.115 122.420 121.223 0.137 0.000 2.332 126 L HA 0.376 4.765 4.340 0.081 0.000 0.269 126 L C 0.028 176.956 176.870 0.098 0.000 1.016 126 L CA -0.832 54.077 54.840 0.114 0.000 0.809 126 L CB 1.661 43.801 42.059 0.136 0.000 1.280 126 L HN -0.012 nan 8.230 nan 0.000 0.447 127 E N 0.176 120.422 120.200 0.077 0.000 2.280 127 E HA 0.617 5.016 4.350 0.081 0.000 0.261 127 E C -0.249 176.393 176.600 0.070 0.000 1.088 127 E CA -0.366 56.071 56.400 0.062 0.000 0.915 127 E CB 1.457 31.184 29.700 0.044 0.000 1.141 127 E HN 0.774 nan 8.360 nan 0.000 0.433 128 G N 0.908 109.744 108.800 0.061 0.000 2.675 128 G HA2 -0.178 3.830 3.960 0.081 0.000 0.686 128 G HA3 -0.178 3.830 3.960 0.081 0.000 0.686 128 G C -0.837 174.112 174.900 0.082 0.000 1.215 128 G CA -0.927 44.211 45.100 0.062 0.000 0.777 128 G HN 0.386 nan 8.290 nan 0.000 0.638 129 R N -0.434 120.109 120.500 0.073 0.000 2.531 129 R HA 0.495 4.883 4.340 0.081 0.000 0.273 129 R C 0.863 177.218 176.300 0.092 0.000 1.070 129 R CA -0.052 56.102 56.100 0.090 0.000 1.112 129 R CB 1.300 31.646 30.300 0.076 0.000 1.049 129 R HN 0.804 nan 8.270 nan 0.000 0.508 130 C N 2.563 121.931 119.300 0.113 0.000 2.648 130 C HA 0.078 4.586 4.460 0.081 0.000 0.415 130 C C 0.945 175.965 174.990 0.050 0.000 1.366 130 C CA 0.124 59.193 59.018 0.086 0.000 1.756 130 C CB -0.735 27.057 27.740 0.087 0.000 2.549 130 C HN 0.827 nan 8.230 nan 0.000 0.597 131 E N 2.542 122.760 120.200 0.030 0.000 2.541 131 E HA 0.153 4.552 4.350 0.081 0.000 0.219 131 E C -0.156 176.433 176.600 -0.019 0.000 0.922 131 E CA 0.159 56.564 56.400 0.009 0.000 1.095 131 E CB 0.563 30.270 29.700 0.012 0.000 1.112 131 E HN 0.697 nan 8.360 nan 0.000 0.516 132 K N 0.797 121.189 120.400 -0.014 0.000 2.512 132 K HA 0.526 4.894 4.320 0.081 0.000 0.263 132 K C -0.958 175.637 176.600 -0.008 0.000 0.966 132 K CA -0.851 55.419 56.287 -0.028 0.000 0.851 132 K CB 3.141 35.638 32.500 -0.005 0.000 1.395 132 K HN -0.094 nan 8.250 nan 0.000 0.440 133 V N -1.909 118.000 119.914 -0.008 0.000 2.962 133 V HA 0.858 5.027 4.120 0.081 0.000 0.313 133 V C -0.711 175.448 176.094 0.107 0.000 1.099 133 V CA -0.589 61.759 62.300 0.080 0.000 0.971 133 V CB 1.654 33.542 31.823 0.109 0.000 1.028 133 V HN 0.947 nan 8.190 nan 0.000 0.430 134 S N 2.385 118.174 115.700 0.149 0.000 2.651 134 S HA 0.830 5.349 4.470 0.081 0.000 0.279 134 S C -1.553 173.165 174.600 0.197 0.000 1.148 134 S CA -0.646 57.641 58.200 0.145 0.000 0.837 134 S CB 2.281 65.543 63.200 0.103 0.000 1.138 134 S HN 1.802 nan 8.310 nan 0.000 0.478 135 Y N 1.213 121.528 120.300 0.026 0.000 2.322 135 Y HA 0.680 5.279 4.550 0.083 0.000 0.324 135 Y C -1.331 174.574 175.900 0.009 0.000 1.027 135 Y CA -1.172 56.928 58.100 0.001 0.000 1.179 135 Y CB 0.964 39.444 38.460 0.035 0.000 1.136 135 Y HN 0.811 nan 8.280 nan 0.000 0.449 136 K N 6.186 126.578 120.400 -0.013 0.000 2.433 136 K HA 0.646 5.015 4.320 0.081 0.000 0.252 136 K C -1.582 174.934 176.600 -0.140 0.000 1.015 136 K CA -0.938 55.283 56.287 -0.110 0.000 0.860 136 K CB 3.263 35.762 32.500 -0.002 0.000 1.359 136 K HN 0.812 nan 8.250 nan 0.000 0.452 137 I N 0.826 121.318 120.570 -0.130 0.000 2.841 137 I HA 0.257 4.475 4.170 0.081 0.000 0.298 137 I C -1.152 174.921 176.117 -0.073 0.000 1.304 137 I CA -0.776 60.459 61.300 -0.108 0.000 1.019 137 I CB 2.139 40.043 38.000 -0.160 0.000 1.282 137 I HN 0.416 nan 8.210 nan 0.000 0.432 138 N N 4.595 123.262 118.700 -0.056 0.000 2.441 138 N HA 0.023 4.811 4.740 0.081 0.000 0.251 138 N C -0.483 174.995 175.510 -0.053 0.000 1.242 138 N CA 0.085 53.107 53.050 -0.046 0.000 0.898 138 N CB 0.436 38.898 38.487 -0.041 0.000 1.100 138 N HN 0.548 nan 8.380 nan 0.000 0.443 139 E N 0.338 120.511 120.200 -0.044 0.000 2.529 139 E HA 0.049 4.447 4.350 0.081 0.000 0.259 139 E C 0.674 177.247 176.600 -0.044 0.000 0.966 139 E CA 0.639 57.014 56.400 -0.042 0.000 0.937 139 E CB -0.084 29.595 29.700 -0.034 0.000 0.923 139 E HN 0.759 nan 8.360 nan 0.000 0.468 140 G N 3.358 112.131 108.800 -0.045 0.000 2.148 140 G HA2 -0.311 3.697 3.960 0.081 0.000 0.254 140 G HA3 -0.311 3.697 3.960 0.081 0.000 0.254 140 G C 0.019 174.890 174.900 -0.049 0.000 0.981 140 G CA 0.605 45.679 45.100 -0.043 0.000 0.670 140 G HN 0.575 nan 8.290 nan 0.000 0.528 141 Q N -0.253 119.512 119.800 -0.059 0.000 2.240 141 Q HA 0.696 5.084 4.340 0.081 0.000 0.260 141 Q C 0.237 176.192 176.000 -0.074 0.000 1.018 141 Q CA -0.166 55.597 55.803 -0.067 0.000 0.898 141 Q CB 1.575 30.268 28.738 -0.075 0.000 1.301 141 Q HN 0.459 nan 8.270 nan 0.000 0.469 142 T N -1.494 113.013 114.554 -0.079 0.000 2.856 142 T HA 0.639 5.037 4.350 0.081 0.000 0.283 142 T C -2.581 172.058 174.700 -0.101 0.000 1.008 142 T CA -2.066 59.987 62.100 -0.079 0.000 0.997 142 T CB 1.567 70.396 68.868 -0.065 0.000 0.992 142 T HN 0.289 nan 8.240 nan 0.000 0.454 143 P HA 0.373 nan 4.420 nan 0.000 0.280 143 P C -2.137 175.042 177.300 -0.202 0.000 1.272 143 P CA -1.907 61.120 63.100 -0.121 0.000 0.819 143 P CB 0.757 32.453 31.700 -0.008 0.000 1.122 144 P HA 0.114 nan 4.420 nan 0.000 0.245 144 P C -0.103 176.798 177.300 -0.665 0.000 1.206 144 P CA 0.721 63.441 63.100 -0.633 0.000 0.781 144 P CB 0.191 31.300 31.700 -0.985 0.000 0.994 145 F N 0.087 120.012 119.950 -0.042 0.000 2.631 145 F HA 0.360 4.936 4.527 0.082 0.000 0.350 145 F C 1.365 177.196 175.800 0.051 0.000 1.080 145 F CA -1.256 56.732 58.000 -0.020 0.000 1.026 145 F CB 0.462 39.442 39.000 -0.034 0.000 1.347 145 F HN -0.327 nan 8.300 nan 0.000 0.501 146 S N -0.483 115.380 115.700 0.272 0.000 2.576 146 S HA 0.002 4.521 4.470 0.081 0.000 0.272 146 S C 0.304 175.063 174.600 0.266 0.000 1.352 146 S CA -0.311 58.002 58.200 0.187 0.000 1.021 146 S CB 0.579 63.859 63.200 0.133 0.000 0.887 146 S HN 0.683 nan 8.310 nan 0.000 0.542 147 D N -0.569 119.947 120.400 0.193 0.000 2.336 147 D HA 0.096 4.784 4.640 0.081 0.000 0.229 147 D C -0.041 176.414 176.300 0.258 0.000 1.061 147 D CA -0.100 54.024 54.000 0.206 0.000 0.875 147 D CB -0.369 40.478 40.800 0.079 0.000 0.904 147 D HN 0.265 nan 8.370 nan 0.000 0.525 148 V N 0.541 120.599 119.914 0.240 0.000 2.733 148 V HA 0.356 4.525 4.120 0.081 0.000 0.306 148 V C -0.494 175.675 176.094 0.124 0.000 1.084 148 V CA -0.891 61.523 62.300 0.189 0.000 0.905 148 V CB 2.241 34.137 31.823 0.122 0.000 1.010 148 V HN 0.060 nan 8.190 nan 0.000 0.424 149 L N 2.923 124.179 121.223 0.054 0.000 2.333 149 L HA 0.835 5.223 4.340 0.081 0.000 0.269 149 L C 0.682 177.530 176.870 -0.037 0.000 1.010 149 L CA -0.696 54.117 54.840 -0.045 0.000 0.818 149 L CB 2.022 43.969 42.059 -0.186 0.000 1.306 149 L HN 0.765 nan 8.230 nan 0.000 0.430 150 G N 1.101 109.897 108.800 -0.006 0.000 2.322 150 G HA2 0.530 4.539 3.960 0.081 0.000 0.309 150 G HA3 0.530 4.539 3.960 0.081 0.000 0.309 150 G C -0.831 173.973 174.900 -0.160 0.000 1.121 150 G CA -0.234 44.855 45.100 -0.019 0.000 0.886 150 G HN 0.260 nan 8.290 nan 0.000 0.447 151 V N 2.444 122.114 119.914 -0.407 0.000 2.409 151 V HA 0.493 4.662 4.120 0.081 0.000 0.291 151 V C 0.082 176.032 176.094 -0.240 0.000 1.020 151 V CA -0.576 61.505 62.300 -0.365 0.000 0.848 151 V CB 1.680 33.234 31.823 -0.449 0.000 0.990 151 V HN 0.749 nan 8.190 nan 0.000 0.430 152 T N 4.419 118.891 114.554 -0.138 0.000 2.797 152 T HA 0.575 4.974 4.350 0.081 0.000 0.279 152 T C -0.381 174.269 174.700 -0.084 0.000 0.991 152 T CA -0.400 61.688 62.100 -0.019 0.000 0.979 152 T CB 1.704 70.608 68.868 0.060 0.000 0.943 152 T HN 0.329 nan 8.240 nan 0.000 0.444 153 V N 6.283 126.177 119.914 -0.033 0.000 2.357 153 V HA 0.610 4.779 4.120 0.081 0.000 0.284 153 V C -0.284 175.745 176.094 -0.110 0.000 1.018 153 V CA -0.754 61.492 62.300 -0.090 0.000 0.841 153 V CB 0.882 32.696 31.823 -0.014 0.000 0.991 153 V HN 0.680 nan 8.190 nan 0.000 0.437 154 L N 3.265 124.351 121.223 -0.229 0.000 2.389 154 L HA 0.775 5.163 4.340 0.081 0.000 0.249 154 L C -1.860 174.737 176.870 -0.456 0.000 1.083 154 L CA -1.038 53.681 54.840 -0.202 0.000 0.876 154 L CB 1.807 43.820 42.059 -0.077 0.000 1.489 154 L HN 0.497 nan 8.230 nan 0.000 0.412 155 Y N -1.021 119.300 120.300 0.034 0.000 2.512 155 Y HA 0.399 4.996 4.550 0.078 0.000 0.348 155 Y C 0.930 176.877 175.900 0.077 0.000 0.990 155 Y CA -0.520 57.634 58.100 0.090 0.000 1.033 155 Y CB 1.954 40.473 38.460 0.099 0.000 1.259 155 Y HN 0.560 nan 8.280 nan 0.000 0.461 156 F N 1.618 121.641 119.950 0.121 0.000 2.184 156 F HA -0.324 4.211 4.527 0.012 0.000 0.301 156 F C 2.096 177.920 175.800 0.041 0.000 1.076 156 F CA 2.096 60.108 58.000 0.019 0.000 1.295 156 F CB 0.027 39.058 39.000 0.051 0.000 1.026 156 F HN 0.651 nan 8.300 nan 0.000 0.494 157 A N -0.452 122.489 122.820 0.200 0.000 2.216 157 A HA -0.133 4.235 4.320 0.081 0.000 0.214 157 A C 1.716 179.301 177.584 0.002 0.000 1.160 157 A CA 1.449 53.542 52.037 0.093 0.000 0.725 157 A CB -0.640 18.429 19.000 0.115 0.000 0.784 157 A HN 0.462 nan 8.150 nan 0.000 0.472 158 N N -0.353 118.342 118.700 -0.008 0.000 2.395 158 N HA 0.025 4.813 4.740 0.081 0.000 0.175 158 N C 0.987 176.430 175.510 -0.110 0.000 1.029 158 N CA 1.077 54.110 53.050 -0.029 0.000 0.897 158 N CB -0.235 38.261 38.487 0.016 0.000 0.991 158 N HN 0.497 nan 8.380 nan 0.000 0.441 159 V N 0.000 119.783 119.914 -0.218 0.000 2.409 159 V HA 0.000 4.168 4.120 0.081 0.000 0.244 159 V CA 0.000 62.136 62.300 -0.273 0.000 1.235 159 V CB 0.000 31.581 31.823 -0.404 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556