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 2fpw_1_B DATA FIRST_RESID 4 DATA SEQUENCE QKYLFIXRDG TLISEPPSDF QVDRFDKLAF EPGVIPQLLK LQKAGYKLVM DATA SEQUENCE ITNQDGLGTQ SFPQADFDGP HNLMMQIFTS QGVQFDEVLI CPHLPADECD DATA SEQUENCE CRKPKVKLVE RYLAEQAMDR ANSYVIGDRA TDIQLAENMG INGLRYDRET DATA SEQUENCE LNWPMIGEQL TRR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 4 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 4 Q CB 0.000 28.660 28.738 -0.130 0.000 1.108 5 K N 2.415 122.686 120.400 -0.215 0.000 2.201 5 K HA 0.588 4.907 4.320 -0.002 0.000 0.278 5 K C -1.019 175.491 176.600 -0.150 0.000 1.027 5 K CA -0.420 55.811 56.287 -0.094 0.000 0.909 5 K CB 1.167 33.548 32.500 -0.200 0.000 1.062 5 K HN 0.464 nan 8.250 nan 0.000 0.465 6 Y N 1.581 121.968 120.300 0.144 0.000 2.485 6 Y HA 0.402 4.950 4.550 -0.003 0.000 0.345 6 Y C -0.404 175.480 175.900 -0.027 0.000 0.998 6 Y CA -1.115 56.950 58.100 -0.058 0.000 1.059 6 Y CB 2.190 40.394 38.460 -0.426 0.000 1.234 6 Y HN 0.353 nan 8.280 nan 0.000 0.461 7 L N 3.678 124.901 121.223 -0.001 0.000 2.319 7 L HA 0.460 4.798 4.340 -0.002 0.000 0.281 7 L C -1.420 175.330 176.870 -0.199 0.000 1.005 7 L CA -0.503 54.338 54.840 0.003 0.000 0.828 7 L CB 0.847 42.906 42.059 0.001 0.000 1.227 7 L HN 0.493 nan 8.230 nan 0.000 0.415 8 F N 4.329 124.354 119.950 0.125 0.000 2.361 8 F HA 0.536 5.061 4.527 -0.003 0.000 0.364 8 F C 0.424 176.277 175.800 0.090 0.000 1.120 8 F CA -0.250 57.781 58.000 0.052 0.000 1.102 8 F CB 0.809 39.790 39.000 -0.032 0.000 1.183 8 F HN 0.239 nan 8.300 nan 0.000 0.476 12 D N 0.922 121.355 120.400 0.054 0.000 2.401 12 D HA 0.324 4.963 4.640 -0.002 0.000 0.254 12 D C 0.876 177.211 176.300 0.058 0.000 1.192 12 D CA 1.974 56.010 54.000 0.060 0.000 0.885 12 D CB 1.074 41.926 40.800 0.086 0.000 1.147 12 D HN 0.682 nan 8.370 nan 0.000 0.478 13 G N 1.953 110.790 108.800 0.062 0.000 2.199 13 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.254 13 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.254 13 G C 1.096 176.039 174.900 0.071 0.000 0.982 13 G CA 0.738 45.897 45.100 0.098 0.000 0.632 13 G HN 0.550 nan 8.290 nan 0.000 0.529 14 T N -0.380 114.151 114.554 -0.039 0.000 3.272 14 T HA 0.321 4.670 4.350 -0.002 0.000 0.247 14 T C 2.312 176.949 174.700 -0.104 0.000 0.990 14 T CA 0.809 62.749 62.100 -0.267 0.000 1.213 14 T CB -0.014 68.803 68.868 -0.085 0.000 1.124 14 T HN 0.132 nan 8.240 nan 0.000 0.401 15 L N 1.278 122.532 121.223 0.053 0.000 2.162 15 L HA 0.397 4.735 4.340 -0.002 0.000 0.205 15 L C 0.851 177.709 176.870 -0.019 0.000 1.086 15 L CA 0.672 55.569 54.840 0.094 0.000 0.778 15 L CB -0.087 42.033 42.059 0.102 0.000 0.928 15 L HN 0.376 nan 8.230 nan 0.000 0.446 16 I N -4.621 115.905 120.570 -0.074 0.000 3.042 16 I HA 0.475 4.644 4.170 -0.002 0.000 0.310 16 I C 0.113 176.224 176.117 -0.011 0.000 1.117 16 I CA -0.918 60.303 61.300 -0.131 0.000 1.003 16 I CB 1.987 39.820 38.000 -0.277 0.000 1.228 16 I HN -0.139 nan 8.210 nan 0.000 0.443 17 S N 1.244 116.957 115.700 0.021 0.000 2.593 17 S HA 0.201 4.670 4.470 -0.002 0.000 0.269 17 S C -0.222 174.411 174.600 0.055 0.000 1.334 17 S CA -0.447 57.793 58.200 0.066 0.000 1.015 17 S CB 1.078 64.325 63.200 0.079 0.000 0.912 17 S HN 0.830 nan 8.310 nan 0.000 0.541 18 E N 1.466 121.718 120.200 0.087 0.000 2.134 18 E HA 0.366 4.715 4.350 -0.002 0.000 0.278 18 E C -2.676 173.981 176.600 0.095 0.000 0.959 18 E CA -2.522 53.942 56.400 0.106 0.000 0.783 18 E CB 0.561 30.353 29.700 0.154 0.000 1.095 18 E HN 0.403 nan 8.360 nan 0.000 0.399 19 P HA 0.040 nan 4.420 nan 0.000 0.267 19 P C -2.161 175.100 177.300 -0.066 0.000 1.209 19 P CA -1.013 62.072 63.100 -0.024 0.000 0.763 19 P CB 0.604 32.254 31.700 -0.083 0.000 0.816 20 P HA -0.136 nan 4.420 nan 0.000 0.230 20 P C 0.996 178.031 177.300 -0.441 0.000 1.158 20 P CA 1.023 64.064 63.100 -0.099 0.000 0.769 20 P CB 0.101 31.802 31.700 0.001 0.000 0.807 21 S N 1.445 116.886 115.700 -0.433 0.000 2.325 21 S HA -0.094 4.374 4.470 -0.002 0.000 0.214 21 S C 1.393 175.551 174.600 -0.736 0.000 1.031 21 S CA 1.327 59.253 58.200 -0.456 0.000 0.972 21 S CB -1.107 61.940 63.200 -0.255 0.000 0.908 21 S HN 0.163 nan 8.310 nan 0.000 0.453 22 D N -0.768 119.244 120.400 -0.647 0.000 2.469 22 D HA 0.190 4.829 4.640 -0.002 0.000 0.213 22 D C -0.061 176.013 176.300 -0.376 0.000 1.135 22 D CA -0.529 53.159 54.000 -0.521 0.000 0.834 22 D CB -0.736 39.897 40.800 -0.279 0.000 1.009 22 D HN 0.297 nan 8.370 nan 0.000 0.507 23 F N 0.529 120.426 119.950 -0.087 0.000 3.034 23 F HA -0.246 4.281 4.527 -0.001 0.000 0.286 23 F C -0.016 175.715 175.800 -0.115 0.000 0.804 23 F CA 0.886 58.842 58.000 -0.073 0.000 1.161 23 F CB -2.648 36.326 39.000 -0.044 0.000 1.317 23 F HN 0.349 nan 8.300 nan 0.000 0.453 24 Q N -1.543 118.185 119.800 -0.120 0.000 2.331 24 Q HA 0.713 5.051 4.340 -0.002 0.000 0.272 24 Q C -1.011 174.834 176.000 -0.258 0.000 1.062 24 Q CA -1.155 54.473 55.803 -0.292 0.000 0.806 24 Q CB 2.810 31.064 28.738 -0.807 0.000 1.312 24 Q HN 0.026 nan 8.270 nan 0.000 0.431 25 V N 3.789 123.644 119.914 -0.097 0.000 2.267 25 V HA 0.072 4.191 4.120 -0.002 0.000 0.254 25 V C -0.286 175.824 176.094 0.026 0.000 1.144 25 V CA 0.007 62.283 62.300 -0.039 0.000 0.992 25 V CB -0.233 31.580 31.823 -0.017 0.000 1.199 25 V HN 0.905 nan 8.190 nan 0.000 0.493 26 D N 2.606 122.979 120.400 -0.044 0.000 2.440 26 D HA 0.154 4.793 4.640 -0.002 0.000 0.216 26 D C 0.542 176.850 176.300 0.014 0.000 1.150 26 D CA -0.238 53.821 54.000 0.098 0.000 0.832 26 D CB 0.537 41.361 40.800 0.040 0.000 0.992 26 D HN 0.436 nan 8.370 nan 0.000 0.502 27 R N -0.917 119.550 120.500 -0.056 0.000 2.739 27 R HA 0.350 4.689 4.340 -0.002 0.000 0.271 27 R C -0.216 176.032 176.300 -0.086 0.000 1.010 27 R CA -0.799 55.277 56.100 -0.039 0.000 0.897 27 R CB 0.861 31.178 30.300 0.028 0.000 1.236 27 R HN -0.176 nan 8.270 nan 0.000 0.466 28 F N 1.195 121.154 119.950 0.015 0.000 2.234 28 F HA -0.157 4.370 4.527 0.001 0.000 0.299 28 F C 1.858 177.663 175.800 0.007 0.000 1.087 28 F CA 1.723 59.728 58.000 0.008 0.000 1.340 28 F CB -0.065 38.939 39.000 0.007 0.000 1.031 28 F HN 0.662 nan 8.300 nan 0.000 0.500 29 D N -0.469 120.036 120.400 0.176 0.000 2.378 29 D HA -0.108 4.530 4.640 -0.002 0.000 0.227 29 D C 1.078 177.411 176.300 0.055 0.000 1.012 29 D CA 0.782 54.842 54.000 0.100 0.000 0.905 29 D CB -0.577 40.267 40.800 0.073 0.000 0.895 29 D HN 0.209 nan 8.370 nan 0.000 0.532 30 K N -0.666 119.754 120.400 0.032 0.000 2.374 30 K HA 0.214 4.533 4.320 -0.002 0.000 0.202 30 K C -0.319 176.278 176.600 -0.006 0.000 1.040 30 K CA -0.566 55.720 56.287 -0.000 0.000 1.085 30 K CB 0.757 33.238 32.500 -0.032 0.000 0.873 30 K HN 0.087 nan 8.250 nan 0.000 0.539 31 L N 1.363 122.592 121.223 0.011 0.000 2.275 31 L HA 0.508 4.847 4.340 -0.002 0.000 0.288 31 L C -1.106 175.795 176.870 0.051 0.000 1.046 31 L CA -0.272 54.567 54.840 -0.002 0.000 0.805 31 L CB 1.109 43.170 42.059 0.003 0.000 1.193 31 L HN 0.067 nan 8.230 nan 0.000 0.426 32 A N 4.977 127.812 122.820 0.024 0.000 2.456 32 A HA 0.523 4.841 4.320 -0.002 0.000 0.288 32 A C -1.147 176.486 177.584 0.081 0.000 1.042 32 A CA -0.474 51.623 52.037 0.100 0.000 0.738 32 A CB 0.229 19.281 19.000 0.086 0.000 1.266 32 A HN 0.535 nan 8.150 nan 0.000 0.407 33 F N 1.914 121.864 119.950 -0.001 0.000 2.471 33 F HA 0.245 4.770 4.527 -0.004 0.000 0.353 33 F C 1.253 177.090 175.800 0.062 0.000 1.113 33 F CA 0.503 58.502 58.000 -0.002 0.000 1.262 33 F CB 0.869 39.830 39.000 -0.066 0.000 1.146 33 F HN 0.518 nan 8.300 nan 0.000 0.578 34 E N 3.397 123.741 120.200 0.240 0.000 2.390 34 E HA 0.139 4.488 4.350 -0.002 0.000 0.261 34 E C -2.235 174.561 176.600 0.327 0.000 1.076 34 E CA -1.739 54.842 56.400 0.301 0.000 0.905 34 E CB 0.234 30.151 29.700 0.362 0.000 0.984 34 E HN 0.205 nan 8.360 nan 0.000 0.427 35 P HA 0.060 nan 4.420 nan 0.000 0.267 35 P C 0.545 178.018 177.300 0.289 0.000 1.209 35 P CA 0.674 63.926 63.100 0.252 0.000 0.763 35 P CB 0.413 32.242 31.700 0.215 0.000 0.816 36 G N 2.151 111.058 108.800 0.179 0.000 2.184 36 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.264 36 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.264 36 G C 1.013 175.955 174.900 0.070 0.000 0.975 36 G CA 0.210 45.398 45.100 0.146 0.000 0.642 36 G HN 0.508 nan 8.290 nan 0.000 0.536 37 V N 0.526 120.416 119.914 -0.040 0.000 2.392 37 V HA -0.138 3.981 4.120 -0.002 0.000 0.249 37 V C 2.590 178.545 176.094 -0.232 0.000 1.059 37 V CA 2.727 64.733 62.300 -0.490 0.000 1.051 37 V CB -0.300 31.252 31.823 -0.453 0.000 0.658 37 V HN 0.588 nan 8.190 nan 0.000 0.455 38 I N 0.843 121.402 120.570 -0.018 0.000 2.110 38 I HA -0.075 4.094 4.170 -0.002 0.000 0.236 38 I C 0.043 176.142 176.117 -0.029 0.000 1.068 38 I CA 1.647 62.962 61.300 0.025 0.000 1.333 38 I CB -1.680 36.306 38.000 -0.023 0.000 1.054 38 I HN 0.337 nan 8.210 nan 0.000 0.402 39 P HA -0.178 nan 4.420 nan 0.000 0.218 39 P C 1.320 178.612 177.300 -0.014 0.000 1.148 39 P CA 1.475 64.566 63.100 -0.014 0.000 0.822 39 P CB -0.129 31.573 31.700 0.004 0.000 0.784 40 Q N -0.384 119.407 119.800 -0.015 0.000 2.123 40 Q HA 0.019 4.358 4.340 -0.002 0.000 0.199 40 Q C 2.504 178.471 176.000 -0.055 0.000 0.966 40 Q CA 0.932 56.748 55.803 0.022 0.000 0.845 40 Q CB -0.928 27.912 28.738 0.170 0.000 0.907 40 Q HN 0.366 nan 8.270 nan 0.000 0.439 41 L N 0.141 121.249 121.223 -0.191 0.000 2.093 41 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 41 L C 2.348 179.131 176.870 -0.145 0.000 1.085 41 L CA 0.680 55.379 54.840 -0.235 0.000 0.755 41 L CB -0.460 41.373 42.059 -0.377 0.000 0.904 41 L HN 0.171 nan 8.230 nan 0.000 0.435 42 L N -0.077 121.089 121.223 -0.096 0.000 2.046 42 L HA -0.249 4.090 4.340 -0.002 0.000 0.208 42 L C 2.704 179.555 176.870 -0.032 0.000 1.077 42 L CA 1.380 56.184 54.840 -0.061 0.000 0.747 42 L CB -0.503 41.533 42.059 -0.038 0.000 0.896 42 L HN 0.265 nan 8.230 nan 0.000 0.432 43 K N 0.694 121.085 120.400 -0.015 0.000 2.057 43 K HA -0.175 4.143 4.320 -0.002 0.000 0.207 43 K C 2.158 178.779 176.600 0.036 0.000 1.049 43 K CA 1.288 57.583 56.287 0.013 0.000 0.931 43 K CB -0.069 32.446 32.500 0.026 0.000 0.714 43 K HN 0.200 nan 8.250 nan 0.000 0.440 44 L N 0.885 122.122 121.223 0.023 0.000 2.046 44 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 44 L C 2.706 179.668 176.870 0.153 0.000 1.077 44 L CA 1.367 56.252 54.840 0.075 0.000 0.747 44 L CB -0.394 41.619 42.059 -0.078 0.000 0.896 44 L HN 0.298 nan 8.230 nan 0.000 0.432 45 Q N -0.004 119.814 119.800 0.029 0.000 2.096 45 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 45 Q C 2.200 178.204 176.000 0.006 0.000 0.982 45 Q CA 1.447 57.251 55.803 0.001 0.000 0.850 45 Q CB -0.091 28.606 28.738 -0.069 0.000 0.901 45 Q HN 0.425 nan 8.270 nan 0.000 0.422 46 K N -0.003 120.401 120.400 0.007 0.000 2.280 46 K HA -0.087 4.232 4.320 -0.002 0.000 0.202 46 K C 1.656 178.261 176.600 0.008 0.000 1.047 46 K CA 0.988 57.276 56.287 0.001 0.000 0.942 46 K CB 0.017 32.518 32.500 0.002 0.000 0.739 46 K HN 0.113 nan 8.250 nan 0.000 0.457 47 A N 0.033 122.880 122.820 0.045 0.000 2.251 47 A HA 0.219 4.538 4.320 -0.002 0.000 0.209 47 A C 1.292 178.834 177.584 -0.070 0.000 1.187 47 A CA 0.826 52.883 52.037 0.033 0.000 0.823 47 A CB 0.055 19.132 19.000 0.128 0.000 0.846 47 A HN 0.389 nan 8.150 nan 0.000 0.486 48 G N -2.421 106.334 108.800 -0.075 0.000 2.184 48 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.206 48 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.206 48 G C -0.090 174.664 174.900 -0.242 0.000 0.995 48 G CA -0.122 44.874 45.100 -0.172 0.000 0.651 48 G HN 0.341 nan 8.290 nan 0.000 0.511 49 Y N 1.631 121.873 120.300 -0.096 0.000 2.359 49 Y HA 0.514 5.063 4.550 -0.002 0.000 0.330 49 Y C 1.213 177.004 175.900 -0.182 0.000 1.143 49 Y CA 0.168 58.191 58.100 -0.128 0.000 1.318 49 Y CB 0.739 39.153 38.460 -0.076 0.000 1.234 49 Y HN 0.008 nan 8.280 nan 0.000 0.522 50 K N 3.710 124.036 120.400 -0.122 0.000 2.098 50 K HA 0.622 4.940 4.320 -0.002 0.000 0.258 50 K C -1.150 175.418 176.600 -0.054 0.000 0.973 50 K CA -0.708 55.492 56.287 -0.145 0.000 0.898 50 K CB 1.188 33.516 32.500 -0.286 0.000 1.057 50 K HN 0.518 nan 8.250 nan 0.000 0.447 51 L N 1.706 122.884 121.223 -0.074 0.000 2.346 51 L HA 0.575 4.914 4.340 -0.002 0.000 0.276 51 L C -0.857 176.046 176.870 0.055 0.000 1.006 51 L CA -1.208 53.566 54.840 -0.109 0.000 0.817 51 L CB 1.867 43.645 42.059 -0.468 0.000 1.272 51 L HN 0.235 nan 8.230 nan 0.000 0.421 52 V N 3.372 123.320 119.914 0.058 0.000 2.577 52 V HA 0.388 4.507 4.120 -0.002 0.000 0.303 52 V C -0.222 175.984 176.094 0.188 0.000 1.042 52 V CA -0.370 61.989 62.300 0.097 0.000 0.872 52 V CB 2.151 33.831 31.823 -0.237 0.000 0.998 52 V HN 0.779 nan 8.190 nan 0.000 0.423 53 M N 5.666 125.350 119.600 0.140 0.000 2.233 53 M HA 0.648 5.127 4.480 -0.002 0.000 0.355 53 M C -1.127 175.192 176.300 0.031 0.000 1.191 53 M CA -0.328 54.939 55.300 -0.056 0.000 1.101 53 M CB 1.035 33.386 32.600 -0.415 0.000 1.592 53 M HN 0.735 nan 8.290 nan 0.000 0.461 54 I N 3.952 124.552 120.570 0.050 0.000 2.512 54 I HA 0.448 4.616 4.170 -0.002 0.000 0.287 54 I C -1.491 174.646 176.117 0.033 0.000 1.069 54 I CA 0.031 61.363 61.300 0.054 0.000 1.056 54 I CB 2.100 40.150 38.000 0.083 0.000 1.229 54 I HN 0.708 nan 8.210 nan 0.000 0.429 55 T N 5.311 119.873 114.554 0.015 0.000 2.971 55 T HA 0.456 4.805 4.350 -0.002 0.000 0.304 55 T C -1.201 173.498 174.700 -0.002 0.000 1.038 55 T CA -0.657 61.453 62.100 0.016 0.000 1.007 55 T CB 0.951 69.837 68.868 0.031 0.000 1.055 55 T HN 0.564 nan 8.240 nan 0.000 0.451 56 N N 4.355 123.061 118.700 0.010 0.000 2.408 56 N HA 0.304 5.043 4.740 -0.002 0.000 0.257 56 N C -0.554 174.969 175.510 0.022 0.000 1.064 56 N CA -0.322 52.730 53.050 0.005 0.000 0.952 56 N CB 1.226 39.721 38.487 0.013 0.000 1.093 56 N HN 0.524 nan 8.380 nan 0.000 0.490 57 Q N 1.562 121.355 119.800 -0.012 0.000 2.788 57 Q HA 0.181 4.520 4.340 -0.002 0.000 0.261 57 Q C -1.064 174.977 176.000 0.068 0.000 1.029 57 Q CA -0.650 55.182 55.803 0.048 0.000 0.848 57 Q CB 0.447 29.121 28.738 -0.106 0.000 1.185 57 Q HN 0.419 nan 8.270 nan 0.000 0.482 58 D N 0.930 121.393 120.400 0.105 0.000 2.570 58 D HA 0.135 4.774 4.640 -0.002 0.000 0.243 58 D C 1.350 177.732 176.300 0.137 0.000 1.171 58 D CA 1.463 55.517 54.000 0.091 0.000 0.879 58 D CB 0.293 41.146 40.800 0.088 0.000 1.143 58 D HN 0.737 nan 8.370 nan 0.000 0.511 59 G N 1.864 110.701 108.800 0.062 0.000 2.162 59 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.260 59 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.260 59 G C 0.295 175.212 174.900 0.028 0.000 0.976 59 G CA 0.026 45.162 45.100 0.061 0.000 0.655 59 G HN 0.565 nan 8.290 nan 0.000 0.533 60 L N 0.530 121.696 121.223 -0.095 0.000 2.559 60 L HA 0.491 4.830 4.340 -0.002 0.000 0.274 60 L C 1.526 178.184 176.870 -0.353 0.000 1.205 60 L CA 1.889 56.463 54.840 -0.443 0.000 0.907 60 L CB 0.456 42.072 42.059 -0.739 0.000 1.153 60 L HN 1.629 nan 8.230 nan 0.000 0.490 61 G N 1.856 110.460 108.800 -0.326 0.000 2.176 61 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.232 61 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.232 61 G C 0.289 175.126 174.900 -0.105 0.000 0.986 61 G CA 0.405 45.381 45.100 -0.207 0.000 0.643 61 G HN 1.123 nan 8.290 nan 0.000 0.522 62 T N -2.692 111.824 114.554 -0.063 0.000 2.927 62 T HA 0.576 4.925 4.350 -0.002 0.000 0.286 62 T C 1.371 176.086 174.700 0.026 0.000 1.040 62 T CA 0.537 62.631 62.100 -0.011 0.000 1.010 62 T CB 1.552 70.423 68.868 0.004 0.000 1.177 62 T HN 0.474 nan 8.240 nan 0.000 0.546 63 Q N 1.063 120.882 119.800 0.031 0.000 2.291 63 Q HA -0.059 4.279 4.340 -0.002 0.000 0.206 63 Q C 2.036 178.077 176.000 0.068 0.000 0.976 63 Q CA 2.028 57.858 55.803 0.043 0.000 0.875 63 Q CB -0.915 27.841 28.738 0.030 0.000 0.927 63 Q HN 0.750 nan 8.270 nan 0.000 0.450 64 S N -1.133 114.614 115.700 0.078 0.000 2.453 64 S HA 0.009 4.478 4.470 -0.002 0.000 0.231 64 S C 0.276 174.984 174.600 0.179 0.000 1.005 64 S CA 0.171 58.427 58.200 0.093 0.000 0.949 64 S CB -0.049 63.196 63.200 0.075 0.000 0.774 64 S HN 0.433 nan 8.310 nan 0.000 0.510 65 F N 1.931 121.874 119.950 -0.010 0.000 3.159 65 F HA 0.516 5.041 4.527 -0.004 0.000 0.394 65 F C -3.329 172.466 175.800 -0.010 0.000 1.214 65 F CA -3.094 54.903 58.000 -0.005 0.000 1.241 65 F CB 0.707 39.698 39.000 -0.015 0.000 2.238 65 F HN -0.097 nan 8.300 nan 0.000 0.658 66 P HA 0.064 nan 4.420 nan 0.000 0.266 66 P C 0.764 178.014 177.300 -0.084 0.000 1.195 66 P CA 0.438 63.552 63.100 0.024 0.000 0.768 66 P CB 0.910 32.649 31.700 0.066 0.000 0.838 67 Q N 4.408 124.128 119.800 -0.134 0.000 2.096 67 Q HA -0.272 4.066 4.340 -0.002 0.000 0.208 67 Q C 1.964 177.957 176.000 -0.011 0.000 0.993 67 Q CA 2.781 58.502 55.803 -0.137 0.000 0.862 67 Q CB -1.200 27.474 28.738 -0.108 0.000 0.915 67 Q HN 0.534 nan 8.270 nan 0.000 0.416 68 A N 0.148 122.977 122.820 0.015 0.000 1.940 68 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 68 A C 1.774 179.395 177.584 0.063 0.000 1.176 68 A CA 1.904 53.969 52.037 0.047 0.000 0.631 68 A CB -0.774 18.254 19.000 0.047 0.000 0.814 68 A HN 0.500 nan 8.150 nan 0.000 0.446 69 D N -1.261 119.191 120.400 0.086 0.000 2.144 69 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 69 D C 1.563 177.955 176.300 0.153 0.000 0.978 69 D CA 1.238 55.316 54.000 0.130 0.000 0.833 69 D CB -0.409 40.529 40.800 0.231 0.000 0.961 69 D HN 0.540 nan 8.370 nan 0.000 0.470 70 F N 1.466 121.387 119.950 -0.050 0.000 2.163 70 F HA -0.121 4.405 4.527 -0.002 0.000 0.297 70 F C 1.652 177.405 175.800 -0.078 0.000 1.094 70 F CA 1.095 59.030 58.000 -0.108 0.000 1.290 70 F CB 0.076 38.730 39.000 -0.577 0.000 1.017 70 F HN -0.243 nan 8.300 nan 0.000 0.483 71 D N 0.536 120.951 120.400 0.026 0.000 2.104 71 D HA -0.132 4.506 4.640 -0.002 0.000 0.194 71 D C 2.476 178.714 176.300 -0.102 0.000 0.994 71 D CA 1.530 55.525 54.000 -0.008 0.000 0.830 71 D CB -1.118 39.732 40.800 0.084 0.000 0.959 71 D HN 0.444 nan 8.370 nan 0.000 0.452 72 G N 1.517 110.243 108.800 -0.125 0.000 2.587 72 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.217 72 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.217 72 G C -0.760 173.882 174.900 -0.430 0.000 1.240 72 G CA 0.998 46.021 45.100 -0.128 0.000 0.794 72 G HN 0.297 nan 8.290 nan 0.000 0.580 73 P HA -0.088 nan 4.420 nan 0.000 0.215 73 P C 1.414 178.504 177.300 -0.350 0.000 1.153 73 P CA 1.550 64.266 63.100 -0.640 0.000 0.853 73 P CB -0.138 31.213 31.700 -0.581 0.000 0.788 74 H N -0.359 118.372 119.070 -0.565 0.000 2.321 74 H HA -0.080 4.474 4.556 -0.003 0.000 0.300 74 H C 1.733 176.915 175.328 -0.243 0.000 1.087 74 H CA 1.858 57.572 56.048 -0.556 0.000 1.319 74 H CB -0.510 28.570 29.762 -1.138 0.000 1.379 74 H HN -0.054 nan 8.280 nan 0.000 0.501 75 N N 0.171 118.766 118.700 -0.176 0.000 2.188 75 N HA -0.123 4.615 4.740 -0.002 0.000 0.184 75 N C 1.986 177.465 175.510 -0.051 0.000 1.018 75 N CA 1.001 54.000 53.050 -0.086 0.000 0.858 75 N CB -0.448 38.053 38.487 0.024 0.000 0.989 75 N HN 0.340 nan 8.380 nan 0.000 0.426 76 L N 0.951 122.176 121.223 0.004 0.000 2.017 76 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 76 L C 2.184 179.064 176.870 0.018 0.000 1.073 76 L CA 1.482 56.363 54.840 0.069 0.000 0.745 76 L CB -0.734 41.462 42.059 0.227 0.000 0.894 76 L HN 0.147 nan 8.230 nan 0.000 0.432 77 M N -1.543 118.020 119.600 -0.063 0.000 2.080 77 M HA -0.261 4.218 4.480 -0.002 0.000 0.260 77 M C 2.085 178.354 176.300 -0.050 0.000 1.068 77 M CA 1.930 57.177 55.300 -0.088 0.000 1.109 77 M CB -0.055 32.369 32.600 -0.293 0.000 1.342 77 M HN 0.321 nan 8.290 nan 0.000 0.405 78 M N -0.107 119.430 119.600 -0.105 0.000 2.117 78 M HA -0.206 4.273 4.480 -0.002 0.000 0.262 78 M C 2.135 178.499 176.300 0.106 0.000 1.065 78 M CA 1.562 56.891 55.300 0.048 0.000 1.114 78 M CB -1.733 30.807 32.600 -0.100 0.000 1.361 78 M HN 0.420 nan 8.290 nan 0.000 0.408 79 Q N 0.755 120.576 119.800 0.036 0.000 2.096 79 Q HA -0.160 4.178 4.340 -0.002 0.000 0.204 79 Q C 1.920 177.934 176.000 0.024 0.000 0.982 79 Q CA 1.394 57.219 55.803 0.037 0.000 0.850 79 Q CB -0.191 28.559 28.738 0.020 0.000 0.901 79 Q HN 0.391 nan 8.270 nan 0.000 0.422 80 I N 0.411 120.969 120.570 -0.020 0.000 2.142 80 I HA -0.246 3.923 4.170 -0.002 0.000 0.240 80 I C 2.286 178.368 176.117 -0.059 0.000 1.078 80 I CA 1.070 62.299 61.300 -0.119 0.000 1.343 80 I CB -1.684 36.147 38.000 -0.281 0.000 1.046 80 I HN 0.090 nan 8.210 nan 0.000 0.405 81 F N 1.719 121.734 119.950 0.109 0.000 2.046 81 F HA -0.221 4.306 4.527 -0.001 0.000 0.297 81 F C 2.840 178.666 175.800 0.043 0.000 1.123 81 F CA 1.875 59.939 58.000 0.106 0.000 1.199 81 F CB -1.641 37.497 39.000 0.231 0.000 0.972 81 F HN 0.053 nan 8.300 nan 0.000 0.474 82 T N -0.336 114.370 114.554 0.254 0.000 2.684 82 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 82 T C 2.264 177.009 174.700 0.074 0.000 1.036 82 T CA 1.964 64.147 62.100 0.137 0.000 1.148 82 T CB -0.725 68.212 68.868 0.115 0.000 0.863 82 T HN 0.404 nan 8.240 nan 0.000 0.436 83 S N 1.418 117.148 115.700 0.051 0.000 2.419 83 S HA -0.114 4.355 4.470 -0.002 0.000 0.233 83 S C 1.846 176.448 174.600 0.004 0.000 1.016 83 S CA 0.644 58.852 58.200 0.015 0.000 0.974 83 S CB -0.336 62.860 63.200 -0.007 0.000 0.786 83 S HN 0.324 nan 8.310 nan 0.000 0.492 84 Q N 0.697 120.504 119.800 0.011 0.000 2.403 84 Q HA 0.295 4.634 4.340 -0.002 0.000 0.203 84 Q C 1.507 177.513 176.000 0.010 0.000 0.932 84 Q CA 0.740 56.543 55.803 -0.001 0.000 0.945 84 Q CB -0.018 28.709 28.738 -0.019 0.000 1.045 84 Q HN 0.829 nan 8.270 nan 0.000 0.511 85 G N -0.180 108.634 108.800 0.022 0.000 2.163 85 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.213 85 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.213 85 G C -0.009 174.876 174.900 -0.025 0.000 0.991 85 G CA 0.058 45.158 45.100 -0.001 0.000 0.653 85 G HN 0.190 nan 8.290 nan 0.000 0.518 86 V N 2.546 122.459 119.914 -0.001 0.000 2.408 86 V HA 0.525 4.643 4.120 -0.002 0.000 0.267 86 V C -0.125 175.869 176.094 -0.166 0.000 1.047 86 V CA -0.249 61.977 62.300 -0.122 0.000 0.937 86 V CB 1.494 33.278 31.823 -0.065 0.000 0.999 86 V HN 0.348 nan 8.190 nan 0.000 0.472 87 Q N 4.753 124.381 119.800 -0.287 0.000 2.325 87 Q HA 0.490 4.829 4.340 -0.002 0.000 0.270 87 Q C -1.107 174.688 176.000 -0.341 0.000 1.020 87 Q CA -0.375 55.318 55.803 -0.184 0.000 0.785 87 Q CB 2.201 30.892 28.738 -0.079 0.000 1.259 87 Q HN 0.587 nan 8.270 nan 0.000 0.452 88 F N 1.901 121.822 119.950 -0.049 0.000 2.411 88 F HA 0.140 4.666 4.527 -0.002 0.000 0.355 88 F C 1.320 177.136 175.800 0.027 0.000 1.117 88 F CA -0.403 57.575 58.000 -0.037 0.000 1.139 88 F CB 0.930 39.896 39.000 -0.057 0.000 1.120 88 F HN 0.409 nan 8.300 nan 0.000 0.493 89 D N 1.550 122.060 120.400 0.184 0.000 2.123 89 D HA -0.120 4.519 4.640 -0.002 0.000 0.196 89 D C 0.245 176.667 176.300 0.204 0.000 0.992 89 D CA 1.651 55.762 54.000 0.186 0.000 0.833 89 D CB 0.232 41.177 40.800 0.242 0.000 0.954 89 D HN 0.585 nan 8.370 nan 0.000 0.455 90 E N -1.095 119.243 120.200 0.230 0.000 2.390 90 E HA 0.431 4.780 4.350 -0.002 0.000 0.277 90 E C -1.355 175.348 176.600 0.171 0.000 0.939 90 E CA -0.636 55.882 56.400 0.197 0.000 0.769 90 E CB 3.318 33.153 29.700 0.224 0.000 1.251 90 E HN -0.315 nan 8.360 nan 0.000 0.450 91 V N 3.220 123.210 119.914 0.126 0.000 2.326 91 V HA 0.319 4.437 4.120 -0.002 0.000 0.281 91 V C -0.519 175.613 176.094 0.063 0.000 1.015 91 V CA -0.527 61.818 62.300 0.075 0.000 0.823 91 V CB 0.653 32.538 31.823 0.102 0.000 1.009 91 V HN 0.453 nan 8.190 nan 0.000 0.436 92 L N 6.480 127.736 121.223 0.054 0.000 2.272 92 L HA 0.622 4.960 4.340 -0.002 0.000 0.289 92 L C -0.509 176.361 176.870 -0.000 0.000 1.032 92 L CA -0.195 54.671 54.840 0.044 0.000 0.810 92 L CB 1.347 43.453 42.059 0.077 0.000 1.205 92 L HN 0.466 nan 8.230 nan 0.000 0.422 93 I N 2.942 123.489 120.570 -0.038 0.000 2.436 93 I HA 0.247 4.416 4.170 -0.002 0.000 0.289 93 I C -0.462 175.594 176.117 -0.102 0.000 1.010 93 I CA -0.485 60.755 61.300 -0.098 0.000 1.098 93 I CB 2.178 40.061 38.000 -0.195 0.000 1.266 93 I HN 0.585 nan 8.210 nan 0.000 0.434 94 C N 9.066 128.314 119.300 -0.086 0.000 2.255 94 C HA 0.497 4.955 4.460 -0.002 0.000 0.326 94 C C -1.396 173.486 174.990 -0.181 0.000 1.258 94 C CA -1.545 57.425 59.018 -0.081 0.000 1.676 94 C CB 0.436 28.189 27.740 0.022 0.000 2.314 94 C HN 0.627 nan 8.230 nan 0.000 0.509 95 P HA 0.129 nan 4.420 nan 0.000 0.262 95 P C -0.234 176.868 177.300 -0.329 0.000 1.304 95 P CA 0.293 63.162 63.100 -0.384 0.000 0.859 95 P CB -0.178 31.241 31.700 -0.469 0.000 1.310 96 H N -0.065 118.979 119.070 -0.044 0.000 2.505 96 H HA 0.292 4.847 4.556 -0.002 0.000 0.351 96 H C 0.799 176.122 175.328 -0.007 0.000 1.151 96 H CA -0.636 55.396 56.048 -0.026 0.000 1.339 96 H CB 0.610 30.356 29.762 -0.026 0.000 1.483 96 H HN -0.088 nan 8.280 nan 0.000 0.558 97 L N 3.691 124.995 121.223 0.134 0.000 2.452 97 L HA 0.066 4.405 4.340 -0.002 0.000 0.267 97 L C -1.216 175.695 176.870 0.068 0.000 1.188 97 L CA -1.659 53.230 54.840 0.081 0.000 0.821 97 L CB 0.446 42.543 42.059 0.064 0.000 1.102 97 L HN 0.563 nan 8.230 nan 0.000 0.470 98 P HA -0.211 nan 4.420 nan 0.000 0.216 98 P C 1.087 178.394 177.300 0.012 0.000 1.150 98 P CA 1.502 64.615 63.100 0.023 0.000 0.843 98 P CB 0.179 31.887 31.700 0.014 0.000 0.787 99 A N -0.728 122.101 122.820 0.016 0.000 2.168 99 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 99 A C 1.727 179.309 177.584 -0.003 0.000 1.152 99 A CA 1.265 53.306 52.037 0.006 0.000 0.716 99 A CB -1.065 17.941 19.000 0.010 0.000 0.794 99 A HN 0.070 nan 8.150 nan 0.000 0.465 100 D N 0.215 120.616 120.400 0.001 0.000 2.264 100 D HA -0.064 4.575 4.640 -0.002 0.000 0.208 100 D C 0.176 176.430 176.300 -0.077 0.000 0.966 100 D CA 0.739 54.721 54.000 -0.031 0.000 0.864 100 D CB -0.322 40.469 40.800 -0.016 0.000 0.933 100 D HN 0.628 nan 8.370 nan 0.000 0.499 101 E N 0.071 120.236 120.200 -0.058 0.000 2.228 101 E HA -0.222 4.127 4.350 -0.002 0.000 0.213 101 E C 0.418 176.950 176.600 -0.113 0.000 1.282 101 E CA -0.007 56.353 56.400 -0.066 0.000 0.707 101 E CB -1.977 27.693 29.700 -0.050 0.000 1.150 101 E HN 0.491 nan 8.360 nan 0.000 0.362 102 C N -1.647 117.552 119.300 -0.168 0.000 2.553 102 C HA 0.241 4.700 4.460 -0.002 0.000 0.345 102 C C 1.614 176.528 174.990 -0.127 0.000 1.369 102 C CA -0.355 58.507 59.018 -0.260 0.000 2.447 102 C CB 0.960 28.374 27.740 -0.543 0.000 2.358 102 C HN 0.303 nan 8.230 nan 0.000 0.676 103 D N -0.380 119.954 120.400 -0.110 0.000 2.333 103 D HA 0.023 4.661 4.640 -0.002 0.000 0.208 103 D C 1.830 178.117 176.300 -0.022 0.000 0.984 103 D CA 1.104 55.072 54.000 -0.054 0.000 0.873 103 D CB -0.109 40.665 40.800 -0.044 0.000 0.935 103 D HN 0.866 nan 8.370 nan 0.000 0.521 104 C N -0.474 118.828 119.300 0.003 0.000 3.070 104 C HA 0.364 4.823 4.460 -0.002 0.000 0.280 104 C C 1.235 176.249 174.990 0.040 0.000 1.264 104 C CA -0.918 58.122 59.018 0.037 0.000 1.690 104 C CB -0.865 26.922 27.740 0.077 0.000 2.049 104 C HN -0.065 nan 8.230 nan 0.000 0.636 105 R N 2.823 123.348 120.500 0.041 0.000 2.370 105 R HA 0.197 4.536 4.340 -0.002 0.000 0.309 105 R C -0.184 176.118 176.300 0.005 0.000 1.059 105 R CA 0.118 56.237 56.100 0.032 0.000 0.981 105 R CB 0.443 30.763 30.300 0.035 0.000 0.972 105 R HN 0.493 nan 8.270 nan 0.000 0.437 106 K N 5.754 126.154 120.400 0.000 0.000 2.524 106 K HA -0.014 4.305 4.320 -0.002 0.000 0.279 106 K C -1.633 174.958 176.600 -0.014 0.000 0.993 106 K CA -0.840 55.439 56.287 -0.012 0.000 1.030 106 K CB 0.551 33.046 32.500 -0.010 0.000 0.891 106 K HN 0.520 nan 8.250 nan 0.000 0.488 107 P HA 0.031 nan 4.420 nan 0.000 0.257 107 P C -0.771 176.508 177.300 -0.034 0.000 1.325 107 P CA 0.124 63.208 63.100 -0.028 0.000 0.850 107 P CB 0.343 32.027 31.700 -0.027 0.000 1.324 108 K N 0.426 120.809 120.400 -0.029 0.000 2.380 108 K HA 0.087 4.406 4.320 -0.002 0.000 0.267 108 K C 1.306 177.883 176.600 -0.040 0.000 0.990 108 K CA 0.004 56.273 56.287 -0.031 0.000 0.946 108 K CB 1.006 33.492 32.500 -0.024 0.000 0.937 108 K HN -0.134 nan 8.250 nan 0.000 0.491 109 V N -0.756 119.132 119.914 -0.044 0.000 3.647 109 V HA 0.038 4.157 4.120 -0.002 0.000 0.279 109 V C 1.791 177.863 176.094 -0.037 0.000 1.314 109 V CA 0.294 62.558 62.300 -0.059 0.000 1.125 109 V CB -0.085 31.696 31.823 -0.070 0.000 0.907 109 V HN 0.672 nan 8.190 nan 0.000 0.434 110 K N 1.609 121.997 120.400 -0.020 0.000 2.059 110 K HA -0.135 4.184 4.320 -0.002 0.000 0.212 110 K C 1.799 178.406 176.600 0.011 0.000 1.050 110 K CA 2.310 58.593 56.287 -0.005 0.000 0.927 110 K CB -0.805 31.693 32.500 -0.003 0.000 0.714 110 K HN 0.584 nan 8.250 nan 0.000 0.447 111 L N 0.172 121.404 121.223 0.015 0.000 2.187 111 L HA -0.125 4.214 4.340 -0.002 0.000 0.213 111 L C 1.684 178.605 176.870 0.086 0.000 1.100 111 L CA 1.148 56.013 54.840 0.042 0.000 0.765 111 L CB -0.321 41.758 42.059 0.034 0.000 0.904 111 L HN 0.179 nan 8.230 nan 0.000 0.437 112 V N -3.513 116.433 119.914 0.054 0.000 3.271 112 V HA 0.073 4.192 4.120 -0.002 0.000 0.327 112 V C 1.824 178.009 176.094 0.152 0.000 1.389 112 V CA 0.188 62.572 62.300 0.139 0.000 1.156 112 V CB -0.363 31.350 31.823 -0.183 0.000 1.103 112 V HN 0.498 nan 8.190 nan 0.000 0.453 113 E N 1.561 121.800 120.200 0.065 0.000 2.118 113 E HA -0.290 4.059 4.350 -0.002 0.000 0.195 113 E C 2.068 178.672 176.600 0.008 0.000 0.992 113 E CA 1.638 58.052 56.400 0.022 0.000 0.804 113 E CB -0.428 29.274 29.700 0.002 0.000 0.741 113 E HN 0.590 nan 8.360 nan 0.000 0.458 114 R N -0.279 120.202 120.500 -0.032 0.000 2.127 114 R HA -0.133 4.206 4.340 -0.002 0.000 0.238 114 R C 1.760 177.924 176.300 -0.226 0.000 1.134 114 R CA 1.720 57.721 56.100 -0.166 0.000 0.975 114 R CB -0.350 29.777 30.300 -0.289 0.000 0.865 114 R HN 0.367 nan 8.270 nan 0.000 0.447 115 Y N -0.004 120.273 120.300 -0.037 0.000 2.561 115 Y HA -0.006 4.543 4.550 -0.002 0.000 0.291 115 Y C 1.771 177.658 175.900 -0.022 0.000 1.141 115 Y CA 0.526 58.602 58.100 -0.038 0.000 1.303 115 Y CB 0.114 38.556 38.460 -0.030 0.000 1.015 115 Y HN -0.009 nan 8.280 nan 0.000 0.547 116 L N -0.679 120.592 121.223 0.081 0.000 2.592 116 L HA 0.273 4.611 4.340 -0.002 0.000 0.227 116 L C 1.293 178.177 176.870 0.024 0.000 1.127 116 L CA -0.416 54.447 54.840 0.039 0.000 0.884 116 L CB -0.395 41.666 42.059 0.004 0.000 1.065 116 L HN 0.060 nan 8.230 nan 0.000 0.457 117 A N 0.380 123.208 122.820 0.013 0.000 2.507 117 A HA -0.009 4.310 4.320 -0.002 0.000 0.235 117 A C 1.363 178.960 177.584 0.022 0.000 1.070 117 A CA -0.090 51.950 52.037 0.005 0.000 0.768 117 A CB 0.286 19.278 19.000 -0.013 0.000 1.011 117 A HN 0.346 nan 8.150 nan 0.000 0.502 118 E N 0.541 120.750 120.200 0.016 0.000 2.082 118 E HA -0.256 4.093 4.350 -0.002 0.000 0.215 118 E C 0.613 177.234 176.600 0.035 0.000 1.048 118 E CA 1.971 58.384 56.400 0.022 0.000 0.869 118 E CB -0.024 29.685 29.700 0.015 0.000 0.773 118 E HN 0.763 nan 8.360 nan 0.000 0.466 119 Q N -1.276 118.546 119.800 0.037 0.000 2.206 119 Q HA 0.301 4.640 4.340 -0.002 0.000 0.265 119 Q C 0.884 176.929 176.000 0.076 0.000 0.866 119 Q CA -0.067 55.767 55.803 0.051 0.000 1.073 119 Q CB 1.415 30.175 28.738 0.038 0.000 1.165 119 Q HN 0.175 nan 8.270 nan 0.000 0.465 120 A N 1.041 123.915 122.820 0.090 0.000 1.970 120 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 120 A C 1.071 178.809 177.584 0.257 0.000 1.170 120 A CA 0.933 53.047 52.037 0.129 0.000 0.645 120 A CB 0.112 19.157 19.000 0.075 0.000 0.816 120 A HN 0.509 nan 8.150 nan 0.000 0.447 121 M N -2.942 116.806 119.600 0.247 0.000 2.578 121 M HA 0.496 4.975 4.480 -0.002 0.000 0.276 121 M C -1.904 174.519 176.300 0.205 0.000 1.245 121 M CA -0.851 54.649 55.300 0.334 0.000 0.871 121 M CB 1.487 34.403 32.600 0.527 0.000 1.722 121 M HN -0.101 nan 8.290 nan 0.000 0.473 122 D N 1.436 121.944 120.400 0.179 0.000 2.402 122 D HA 0.262 4.901 4.640 -0.002 0.000 0.235 122 D C 0.614 176.980 176.300 0.110 0.000 1.226 122 D CA 0.225 54.288 54.000 0.106 0.000 0.918 122 D CB 0.655 41.491 40.800 0.061 0.000 1.043 122 D HN 0.685 nan 8.370 nan 0.000 0.506 123 R N 2.518 123.069 120.500 0.084 0.000 2.120 123 R HA -0.104 4.235 4.340 -0.002 0.000 0.234 123 R C 1.923 178.221 176.300 -0.004 0.000 1.123 123 R CA 1.272 57.406 56.100 0.055 0.000 0.975 123 R CB -0.016 30.306 30.300 0.036 0.000 0.866 123 R HN 0.458 nan 8.270 nan 0.000 0.446 124 A N 0.994 123.813 122.820 -0.002 0.000 2.019 124 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 124 A C 1.099 178.648 177.584 -0.058 0.000 1.164 124 A CA 1.446 53.467 52.037 -0.027 0.000 0.644 124 A CB -0.194 18.808 19.000 0.002 0.000 0.805 124 A HN 0.382 nan 8.150 nan 0.000 0.449 125 N N -0.873 117.822 118.700 -0.010 0.000 2.291 125 N HA 0.203 4.942 4.740 -0.002 0.000 0.244 125 N C -0.815 174.796 175.510 0.168 0.000 1.216 125 N CA -0.083 53.014 53.050 0.078 0.000 0.879 125 N CB 0.942 39.502 38.487 0.121 0.000 1.167 125 N HN 0.158 nan 8.380 nan 0.000 0.515 126 S N -0.004 115.694 115.700 -0.003 0.000 2.578 126 S HA 0.546 5.014 4.470 -0.002 0.000 0.301 126 S C -1.108 173.429 174.600 -0.105 0.000 1.091 126 S CA -0.378 57.934 58.200 0.187 0.000 1.032 126 S CB 1.131 64.528 63.200 0.329 0.000 1.064 126 S HN 0.122 nan 8.310 nan 0.000 0.508 127 Y N -0.287 120.176 120.300 0.271 0.000 2.534 127 Y HA 0.479 5.027 4.550 -0.002 0.000 0.345 127 Y C -0.494 175.568 175.900 0.270 0.000 1.031 127 Y CA -1.126 57.094 58.100 0.200 0.000 1.022 127 Y CB 1.290 39.812 38.460 0.104 0.000 1.292 127 Y HN 0.304 nan 8.280 nan 0.000 0.459 128 V N 4.394 124.511 119.914 0.339 0.000 2.439 128 V HA 0.395 4.513 4.120 -0.002 0.000 0.282 128 V C -0.234 175.987 176.094 0.211 0.000 1.039 128 V CA -0.561 61.903 62.300 0.272 0.000 0.913 128 V CB 1.135 33.044 31.823 0.144 0.000 0.983 128 V HN 0.530 nan 8.190 nan 0.000 0.460 129 I N 4.183 124.860 120.570 0.179 0.000 2.382 129 I HA 0.788 4.957 4.170 -0.002 0.000 0.286 129 I C 0.514 176.683 176.117 0.087 0.000 1.002 129 I CA 0.007 61.364 61.300 0.094 0.000 1.135 129 I CB 1.708 39.738 38.000 0.051 0.000 1.288 129 I HN 0.786 nan 8.210 nan 0.000 0.448 130 G N 3.747 112.587 108.800 0.068 0.000 2.623 130 G HA2 0.291 4.250 3.960 -0.002 0.000 0.290 130 G HA3 0.291 4.250 3.960 -0.002 0.000 0.290 130 G C -0.680 174.273 174.900 0.089 0.000 1.437 130 G CA -0.440 44.703 45.100 0.071 0.000 0.798 130 G HN 0.577 nan 8.290 nan 0.000 0.488 131 D N -0.950 119.508 120.400 0.097 0.000 2.363 131 D HA 0.142 4.781 4.640 -0.002 0.000 0.214 131 D C 0.465 176.794 176.300 0.048 0.000 1.093 131 D CA 0.024 54.092 54.000 0.114 0.000 0.837 131 D CB 0.611 41.523 40.800 0.187 0.000 0.948 131 D HN 0.121 nan 8.370 nan 0.000 0.507 132 R N -0.295 120.221 120.500 0.026 0.000 2.837 132 R HA 0.609 4.947 4.340 -0.002 0.000 0.271 132 R C 0.701 176.999 176.300 -0.004 0.000 0.993 132 R CA -0.368 55.730 56.100 -0.002 0.000 0.931 132 R CB 1.258 31.544 30.300 -0.023 0.000 1.206 132 R HN -0.045 nan 8.270 nan 0.000 0.474 133 A N 0.507 123.318 122.820 -0.014 0.000 1.978 133 A HA -0.197 4.121 4.320 -0.002 0.000 0.220 133 A C 1.766 179.342 177.584 -0.012 0.000 1.170 133 A CA 2.495 54.525 52.037 -0.013 0.000 0.636 133 A CB -0.808 18.181 19.000 -0.018 0.000 0.810 133 A HN 0.849 nan 8.150 nan 0.000 0.448 134 T N -2.106 112.438 114.554 -0.016 0.000 2.881 134 T HA -0.141 4.208 4.350 -0.002 0.000 0.270 134 T C 1.281 175.976 174.700 -0.008 0.000 1.068 134 T CA 1.392 63.482 62.100 -0.016 0.000 1.131 134 T CB -0.401 68.454 68.868 -0.021 0.000 0.871 134 T HN 0.466 nan 8.240 nan 0.000 0.479 135 D N 1.393 121.795 120.400 0.003 0.000 2.149 135 D HA 0.004 4.642 4.640 -0.002 0.000 0.201 135 D C 2.100 178.409 176.300 0.016 0.000 0.972 135 D CA 0.684 54.693 54.000 0.016 0.000 0.835 135 D CB -0.079 40.742 40.800 0.035 0.000 0.966 135 D HN 0.327 nan 8.370 nan 0.000 0.476 136 I N 0.987 121.565 120.570 0.013 0.000 2.315 136 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 136 I C 2.423 178.540 176.117 0.000 0.000 1.117 136 I CA 0.933 62.241 61.300 0.014 0.000 1.404 136 I CB -1.014 36.993 38.000 0.011 0.000 1.071 136 I HN -0.026 nan 8.210 nan 0.000 0.419 137 Q N 1.107 120.902 119.800 -0.008 0.000 2.119 137 Q HA -0.176 4.162 4.340 -0.002 0.000 0.201 137 Q C 2.121 178.106 176.000 -0.026 0.000 0.972 137 Q CA 1.306 57.099 55.803 -0.016 0.000 0.847 137 Q CB -0.504 28.223 28.738 -0.018 0.000 0.903 137 Q HN 0.396 nan 8.270 nan 0.000 0.433 138 L N 0.218 121.423 121.223 -0.029 0.000 2.013 138 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 138 L C 2.081 178.911 176.870 -0.067 0.000 1.073 138 L CA 2.432 57.240 54.840 -0.053 0.000 0.753 138 L CB -1.196 40.830 42.059 -0.054 0.000 0.890 138 L HN 0.241 nan 8.230 nan 0.000 0.432 139 A N -0.839 121.957 122.820 -0.040 0.000 1.892 139 A HA -0.319 4.000 4.320 -0.002 0.000 0.218 139 A C 2.347 179.906 177.584 -0.041 0.000 1.188 139 A CA 2.057 54.073 52.037 -0.035 0.000 0.631 139 A CB -0.889 18.117 19.000 0.010 0.000 0.822 139 A HN 0.662 nan 8.150 nan 0.000 0.447 140 E N -0.256 119.927 120.200 -0.029 0.000 2.077 140 E HA -0.238 4.110 4.350 -0.002 0.000 0.193 140 E C 1.632 178.211 176.600 -0.035 0.000 0.989 140 E CA 1.408 57.792 56.400 -0.027 0.000 0.800 140 E CB -0.164 29.524 29.700 -0.019 0.000 0.746 140 E HN 0.578 nan 8.360 nan 0.000 0.452 141 N N 0.035 118.710 118.700 -0.043 0.000 2.309 141 N HA -0.119 4.620 4.740 -0.002 0.000 0.182 141 N C 1.568 177.042 175.510 -0.060 0.000 1.018 141 N CA 1.122 54.144 53.050 -0.047 0.000 0.876 141 N CB -0.108 38.349 38.487 -0.049 0.000 0.972 141 N HN 0.323 nan 8.380 nan 0.000 0.434 142 M N -0.927 118.624 119.600 -0.082 0.000 2.541 142 M HA 0.138 4.617 4.480 -0.002 0.000 0.252 142 M C 0.766 177.027 176.300 -0.065 0.000 1.125 142 M CA 0.341 55.579 55.300 -0.104 0.000 1.091 142 M CB 0.281 32.767 32.600 -0.190 0.000 1.420 142 M HN 0.175 nan 8.290 nan 0.000 0.486 143 G N 2.833 111.604 108.800 -0.048 0.000 2.198 143 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.257 143 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.257 143 G C 0.023 174.903 174.900 -0.033 0.000 1.042 143 G CA 0.613 45.694 45.100 -0.032 0.000 0.791 143 G HN 0.621 nan 8.290 nan 0.000 0.502 144 I N -4.405 116.139 120.570 -0.044 0.000 3.445 144 I HA 0.656 4.824 4.170 -0.002 0.000 0.303 144 I C -0.138 175.932 176.117 -0.078 0.000 1.129 144 I CA -1.745 59.519 61.300 -0.060 0.000 0.989 144 I CB 1.346 39.333 38.000 -0.022 0.000 1.314 144 I HN -0.080 nan 8.210 nan 0.000 0.488 145 N N 0.835 119.433 118.700 -0.169 0.000 2.513 145 N HA 0.440 5.178 4.740 -0.002 0.000 0.274 145 N C -0.421 175.116 175.510 0.045 0.000 1.189 145 N CA -0.206 52.771 53.050 -0.122 0.000 0.975 145 N CB 1.588 39.867 38.487 -0.347 0.000 1.157 145 N HN 0.872 nan 8.380 nan 0.000 0.465 146 G N 0.449 109.311 108.800 0.104 0.000 2.513 146 G HA2 0.555 4.514 3.960 -0.002 0.000 0.317 146 G HA3 0.555 4.514 3.960 -0.002 0.000 0.317 146 G C -1.153 173.837 174.900 0.149 0.000 1.277 146 G CA -0.311 44.868 45.100 0.131 0.000 0.955 146 G HN 0.253 nan 8.290 nan 0.000 0.484 147 L N 2.072 123.373 121.223 0.130 0.000 2.349 147 L HA 0.501 4.840 4.340 -0.002 0.000 0.278 147 L C 0.181 177.061 176.870 0.017 0.000 0.996 147 L CA -1.079 53.790 54.840 0.049 0.000 0.825 147 L CB 1.683 43.731 42.059 -0.018 0.000 1.243 147 L HN 0.452 nan 8.230 nan 0.000 0.412 148 R N 3.489 123.987 120.500 -0.003 0.000 2.248 148 R HA 0.099 4.437 4.340 -0.002 0.000 0.337 148 R C -1.048 175.230 176.300 -0.038 0.000 1.106 148 R CA -0.542 55.556 56.100 -0.004 0.000 0.959 148 R CB -0.008 30.285 30.300 -0.013 0.000 1.075 148 R HN 0.539 nan 8.270 nan 0.000 0.480 149 Y N 3.597 123.813 120.300 -0.140 0.000 2.717 149 Y HA -0.026 4.522 4.550 -0.002 0.000 0.330 149 Y C -0.371 175.449 175.900 -0.133 0.000 1.217 149 Y CA 0.748 58.723 58.100 -0.208 0.000 1.506 149 Y CB 0.431 38.747 38.460 -0.241 0.000 1.268 149 Y HN 0.494 nan 8.280 nan 0.000 0.561 150 D N 6.179 126.026 120.400 -0.921 0.000 2.855 150 D HA 0.154 4.793 4.640 -0.002 0.000 0.241 150 D C 0.472 176.271 176.300 -0.835 0.000 1.277 150 D CA -0.570 53.032 54.000 -0.662 0.000 0.918 150 D CB 1.356 41.965 40.800 -0.318 0.000 1.462 150 D HN 0.828 nan 8.370 nan 0.000 0.559 151 R N 2.530 122.659 120.500 -0.618 0.000 2.127 151 R HA -0.143 4.195 4.340 -0.002 0.000 0.238 151 R C 1.548 177.732 176.300 -0.193 0.000 1.134 151 R CA 1.549 57.449 56.100 -0.332 0.000 0.975 151 R CB 0.320 30.597 30.300 -0.039 0.000 0.865 151 R HN 0.572 nan 8.270 nan 0.000 0.447 152 E N -1.026 119.068 120.200 -0.175 0.000 2.079 152 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 152 E C 1.233 177.758 176.600 -0.126 0.000 0.961 152 E CA 1.460 57.794 56.400 -0.110 0.000 0.823 152 E CB 0.247 29.903 29.700 -0.073 0.000 0.789 152 E HN 0.419 nan 8.360 nan 0.000 0.459 153 T N -1.350 113.108 114.554 -0.159 0.000 3.040 153 T HA 0.162 4.511 4.350 -0.002 0.000 0.250 153 T C 0.439 175.047 174.700 -0.153 0.000 1.058 153 T CA -0.309 61.714 62.100 -0.128 0.000 0.988 153 T CB 0.592 69.399 68.868 -0.101 0.000 0.993 153 T HN 0.059 nan 8.240 nan 0.000 0.519 154 L N 3.120 124.200 121.223 -0.239 0.000 2.420 154 L HA 0.477 4.816 4.340 -0.002 0.000 0.260 154 L C -1.069 175.574 176.870 -0.379 0.000 1.508 154 L CA -0.737 53.956 54.840 -0.245 0.000 0.835 154 L CB 0.592 42.527 42.059 -0.207 0.000 1.018 154 L HN 0.314 nan 8.230 nan 0.000 0.520 155 N N -0.540 117.992 118.700 -0.279 0.000 2.538 155 N HA 0.330 5.069 4.740 -0.002 0.000 0.292 155 N C 0.769 176.238 175.510 -0.069 0.000 1.262 155 N CA -0.398 52.508 53.050 -0.241 0.000 0.976 155 N CB 0.098 38.532 38.487 -0.088 0.000 1.161 155 N HN 0.321 nan 8.380 nan 0.000 0.598 156 W N -0.828 120.623 121.300 0.251 0.000 2.355 156 W HA 0.030 4.689 4.660 -0.002 0.000 0.309 156 W C -0.778 175.785 176.519 0.072 0.000 1.206 156 W CA 1.132 58.578 57.345 0.167 0.000 1.284 156 W CB -1.377 28.181 29.460 0.164 0.000 1.145 156 W HN 0.508 nan 8.180 nan 0.000 0.502 157 P HA -0.239 nan 4.420 nan 0.000 0.216 157 P C 1.522 178.872 177.300 0.083 0.000 1.153 157 P CA 2.076 65.265 63.100 0.148 0.000 0.858 157 P CB -0.255 31.510 31.700 0.109 0.000 0.789 158 M N -1.787 117.837 119.600 0.040 0.000 2.117 158 M HA -0.126 4.352 4.480 -0.002 0.000 0.262 158 M C 2.127 178.411 176.300 -0.028 0.000 1.065 158 M CA 1.769 57.063 55.300 -0.009 0.000 1.114 158 M CB -0.805 31.765 32.600 -0.049 0.000 1.361 158 M HN -0.120 nan 8.290 nan 0.000 0.408 159 I N -0.107 120.436 120.570 -0.044 0.000 2.226 159 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 159 I C 2.617 178.713 176.117 -0.033 0.000 1.100 159 I CA 1.417 62.663 61.300 -0.090 0.000 1.374 159 I CB -0.990 36.903 38.000 -0.177 0.000 1.057 159 I HN 0.378 nan 8.210 nan 0.000 0.413 160 G N 0.234 109.077 108.800 0.072 0.000 2.440 160 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.218 160 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.218 160 G C 1.558 176.474 174.900 0.027 0.000 1.154 160 G CA 1.061 46.199 45.100 0.063 0.000 0.767 160 G HN 0.486 nan 8.290 nan 0.000 0.552 161 E N -0.188 120.026 120.200 0.023 0.000 2.046 161 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 161 E C 2.402 179.005 176.600 0.005 0.000 0.982 161 E CA 1.058 57.469 56.400 0.018 0.000 0.800 161 E CB -0.258 29.452 29.700 0.017 0.000 0.756 161 E HN 0.580 nan 8.360 nan 0.000 0.449 162 Q N 0.275 120.063 119.800 -0.021 0.000 2.096 162 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 162 Q C 2.094 178.076 176.000 -0.029 0.000 0.982 162 Q CA 1.426 57.210 55.803 -0.031 0.000 0.850 162 Q CB 0.002 28.699 28.738 -0.068 0.000 0.901 162 Q HN 0.378 nan 8.270 nan 0.000 0.422 163 L N 0.159 121.334 121.223 -0.079 0.000 2.599 163 L HA 0.034 4.373 4.340 -0.002 0.000 0.230 163 L C 1.626 178.581 176.870 0.141 0.000 1.141 163 L CA 1.015 55.821 54.840 -0.056 0.000 0.877 163 L CB -0.042 41.800 42.059 -0.362 0.000 1.009 163 L HN 0.353 nan 8.230 nan 0.000 0.447 164 T N -4.379 110.234 114.554 0.097 0.000 3.044 164 T HA 0.081 4.430 4.350 -0.002 0.000 0.260 164 T C 0.937 175.683 174.700 0.078 0.000 1.019 164 T CA -0.456 61.714 62.100 0.118 0.000 0.921 164 T CB 0.186 69.111 68.868 0.094 0.000 1.053 164 T HN 0.069 nan 8.240 nan 0.000 0.533 165 R N 1.564 122.103 120.500 0.066 0.000 2.583 165 R HA 0.240 4.579 4.340 -0.002 0.000 0.274 165 R C -0.030 176.304 176.300 0.055 0.000 0.998 165 R CA 0.348 56.480 56.100 0.052 0.000 1.081 165 R CB 0.398 30.727 30.300 0.047 0.000 0.940 165 R HN 0.383 nan 8.270 nan 0.000 0.413 166 R N 0.000 120.525 120.500 0.041 0.000 2.786 166 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 166 R CA 0.000 56.121 56.100 0.035 0.000 0.921 166 R CB 0.000 30.316 30.300 0.027 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535