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 230l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFELLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.806 176.300 -0.824 0.000 1.140 1 M CA 0.000 54.795 55.300 -0.842 0.000 0.988 1 M CB 0.000 31.717 32.600 -1.472 0.000 1.302 2 N N -0.642 117.682 118.700 -0.628 0.000 2.774 2 N HA 0.510 5.250 4.740 0.000 0.000 0.264 2 N C -0.023 175.259 175.510 -0.381 0.000 1.415 2 N CA -0.846 51.966 53.050 -0.395 0.000 0.815 2 N CB 0.881 39.303 38.487 -0.109 0.000 1.514 2 N HN 0.603 nan 8.380 nan 0.000 0.523 3 I N -0.271 120.135 120.570 -0.274 0.000 2.248 3 I HA -0.063 4.107 4.170 0.000 0.000 0.248 3 I C 1.097 176.978 176.117 -0.392 0.000 1.107 3 I CA 1.351 62.438 61.300 -0.356 0.000 1.373 3 I CB -0.632 37.141 38.000 -0.379 0.000 1.055 3 I HN 0.610 nan 8.210 nan 0.000 0.418 4 F N 0.976 120.815 119.950 -0.186 0.000 2.075 4 F HA -0.198 4.329 4.527 0.001 0.000 0.297 4 F C 2.540 178.359 175.800 0.032 0.000 1.113 4 F CA 2.008 59.953 58.000 -0.091 0.000 1.218 4 F CB -0.858 38.057 39.000 -0.142 0.000 0.984 4 F HN 0.110 nan 8.300 nan 0.000 0.472 5 E N 0.275 120.507 120.200 0.054 0.000 2.077 5 E HA -0.179 4.171 4.350 0.000 0.000 0.193 5 E C 2.320 178.820 176.600 -0.167 0.000 0.989 5 E CA 1.130 57.493 56.400 -0.061 0.000 0.800 5 E CB -0.293 29.302 29.700 -0.175 0.000 0.746 5 E HN 0.372 nan 8.360 nan 0.000 0.452 6 L N 0.440 121.463 121.223 -0.333 0.000 1.994 6 L HA -0.212 4.128 4.340 0.000 0.000 0.208 6 L C 2.515 179.240 176.870 -0.241 0.000 1.071 6 L CA 1.132 55.683 54.840 -0.482 0.000 0.745 6 L CB -0.577 41.107 42.059 -0.625 0.000 0.892 6 L HN 0.198 nan 8.230 nan 0.000 0.431 7 L N -0.303 120.809 121.223 -0.185 0.000 2.141 7 L HA -0.172 4.168 4.340 0.000 0.000 0.209 7 L C 2.792 179.586 176.870 -0.126 0.000 1.094 7 L CA 0.741 55.477 54.840 -0.174 0.000 0.763 7 L CB -0.398 41.483 42.059 -0.297 0.000 0.908 7 L HN 0.239 nan 8.230 nan 0.000 0.437 8 R N 0.961 121.428 120.500 -0.055 0.000 2.096 8 R HA -0.149 4.191 4.340 0.000 0.000 0.235 8 R C 1.984 178.241 176.300 -0.071 0.000 1.127 8 R CA 1.633 57.658 56.100 -0.125 0.000 0.968 8 R CB -0.528 29.747 30.300 -0.041 0.000 0.861 8 R HN 0.273 nan 8.270 nan 0.000 0.440 9 I N 0.526 121.082 120.570 -0.023 0.000 2.202 9 I HA -0.228 3.942 4.170 0.000 0.000 0.242 9 I C 1.443 177.596 176.117 0.060 0.000 1.091 9 I CA 1.570 62.893 61.300 0.039 0.000 1.368 9 I CB -0.292 37.786 38.000 0.130 0.000 1.058 9 I HN 0.185 nan 8.210 nan 0.000 0.410 10 D N 0.403 120.852 120.400 0.082 0.000 2.178 10 D HA -0.126 4.514 4.640 0.000 0.000 0.202 10 D C 2.001 178.337 176.300 0.060 0.000 0.974 10 D CA 1.060 55.118 54.000 0.097 0.000 0.841 10 D CB -0.049 40.837 40.800 0.143 0.000 0.953 10 D HN 0.401 nan 8.370 nan 0.000 0.478 11 E N -0.079 120.132 120.200 0.018 0.000 2.389 11 E HA 0.242 4.593 4.350 0.000 0.000 0.199 11 E C 1.371 177.967 176.600 -0.006 0.000 0.978 11 E CA 0.441 56.865 56.400 0.041 0.000 0.912 11 E CB 1.029 30.771 29.700 0.070 0.000 0.907 11 E HN 0.169 nan 8.360 nan 0.000 0.494 12 G N 1.878 110.645 108.800 -0.055 0.000 2.693 12 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 12 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 12 G C -0.898 173.941 174.900 -0.101 0.000 1.354 12 G CA -0.112 44.939 45.100 -0.083 0.000 0.873 12 G HN 0.193 nan 8.290 nan 0.000 0.562 13 L N -0.160 121.004 121.223 -0.098 0.000 2.541 13 L HA 0.800 5.140 4.340 0.000 0.000 0.266 13 L C -0.224 176.609 176.870 -0.061 0.000 0.966 13 L CA -0.624 54.173 54.840 -0.071 0.000 0.871 13 L CB 1.581 43.598 42.059 -0.069 0.000 1.232 13 L HN 0.777 nan 8.230 nan 0.000 0.408 14 R N 5.414 125.909 120.500 -0.008 0.000 2.480 14 R HA 0.488 4.828 4.340 0.000 0.000 0.306 14 R C 0.137 176.511 176.300 0.123 0.000 0.958 14 R CA -0.711 55.393 56.100 0.007 0.000 0.861 14 R CB 2.007 32.216 30.300 -0.152 0.000 1.171 14 R HN 0.747 nan 8.270 nan 0.000 0.445 15 L N 1.282 122.553 121.223 0.080 0.000 2.558 15 L HA 0.088 4.429 4.340 0.000 0.000 0.225 15 L C 0.593 177.519 176.870 0.093 0.000 1.128 15 L CA 0.588 55.475 54.840 0.078 0.000 0.868 15 L CB -0.200 41.885 42.059 0.044 0.000 1.006 15 L HN 0.314 nan 8.230 nan 0.000 0.454 16 K N 0.699 121.174 120.400 0.126 0.000 2.267 16 K HA 0.423 4.743 4.320 0.000 0.000 0.246 16 K C -0.385 176.335 176.600 0.200 0.000 0.954 16 K CA -0.620 55.741 56.287 0.124 0.000 0.824 16 K CB 1.149 33.706 32.500 0.096 0.000 1.167 16 K HN -0.122 nan 8.250 nan 0.000 0.431 17 I N 4.813 125.463 120.570 0.133 0.000 2.845 17 I HA -0.008 4.162 4.170 0.000 0.000 0.296 17 I C -0.161 176.097 176.117 0.235 0.000 1.216 17 I CA 0.523 61.896 61.300 0.122 0.000 1.438 17 I CB -0.231 37.788 38.000 0.032 0.000 1.342 17 I HN 0.672 nan 8.210 nan 0.000 0.577 18 Y N 4.509 124.913 120.300 0.174 0.000 2.677 18 Y HA 0.625 5.176 4.550 0.000 0.000 0.334 18 Y C -1.201 174.792 175.900 0.155 0.000 1.154 18 Y CA -1.602 56.588 58.100 0.150 0.000 1.070 18 Y CB 0.914 39.425 38.460 0.084 0.000 1.294 18 Y HN 0.258 nan 8.280 nan 0.000 0.475 19 K N 2.129 122.643 120.400 0.190 0.000 2.156 19 K HA 0.228 4.548 4.320 0.000 0.000 0.271 19 K C -0.950 175.746 176.600 0.161 0.000 0.995 19 K CA -0.810 55.474 56.287 -0.005 0.000 0.890 19 K CB 1.252 33.687 32.500 -0.108 0.000 1.073 19 K HN 0.843 nan 8.250 nan 0.000 0.454 20 D N 0.527 120.949 120.400 0.036 0.000 2.414 20 D HA -0.073 4.567 4.640 0.000 0.000 0.259 20 D C 1.216 177.530 176.300 0.023 0.000 1.269 20 D CA -0.231 53.849 54.000 0.133 0.000 1.028 20 D CB 0.053 40.916 40.800 0.106 0.000 1.093 20 D HN 0.579 nan 8.370 nan 0.000 0.545 21 T N -2.564 112.010 114.554 0.033 0.000 2.822 21 T HA -0.206 4.144 4.350 0.000 0.000 0.270 21 T C 1.016 175.660 174.700 -0.094 0.000 1.064 21 T CA 1.216 63.308 62.100 -0.013 0.000 1.131 21 T CB -0.334 68.546 68.868 0.019 0.000 0.858 21 T HN 0.463 nan 8.240 nan 0.000 0.483 22 E N 0.986 121.069 120.200 -0.195 0.000 2.479 22 E HA 0.265 4.615 4.350 0.000 0.000 0.193 22 E C 1.593 177.831 176.600 -0.604 0.000 1.049 22 E CA 0.504 56.660 56.400 -0.406 0.000 0.870 22 E CB -0.060 29.283 29.700 -0.595 0.000 0.944 22 E HN 0.761 nan 8.360 nan 0.000 0.492 23 G N 1.408 109.961 108.800 -0.411 0.000 2.143 23 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 23 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 23 G C -0.367 174.290 174.900 -0.406 0.000 0.991 23 G CA -0.006 44.879 45.100 -0.358 0.000 0.689 23 G HN 0.140 nan 8.290 nan 0.000 0.522 24 Y N -0.393 119.790 120.300 -0.195 0.000 2.323 24 Y HA 0.600 5.150 4.550 0.000 0.000 0.331 24 Y C 0.775 176.518 175.900 -0.262 0.000 1.092 24 Y CA -2.309 55.654 58.100 -0.229 0.000 1.150 24 Y CB 0.471 38.861 38.460 -0.116 0.000 1.200 24 Y HN 0.172 nan 8.280 nan 0.000 0.472 25 Y N 1.760 122.118 120.300 0.097 0.000 2.729 25 Y HA 0.180 4.730 4.550 0.000 0.000 0.331 25 Y C 0.737 176.546 175.900 -0.151 0.000 1.208 25 Y CA 0.371 58.439 58.100 -0.053 0.000 1.521 25 Y CB -0.132 38.313 38.460 -0.026 0.000 1.233 25 Y HN 0.494 nan 8.280 nan 0.000 0.539 26 T N 4.383 118.814 114.554 -0.205 0.000 2.841 26 T HA 0.741 5.091 4.350 0.000 0.000 0.296 26 T C -1.221 173.194 174.700 -0.475 0.000 1.166 26 T CA -0.748 61.120 62.100 -0.388 0.000 1.007 26 T CB 2.196 70.696 68.868 -0.614 0.000 1.253 26 T HN 0.484 nan 8.240 nan 0.000 0.511 27 I N -0.513 119.976 120.570 -0.135 0.000 3.066 27 I HA 0.578 4.749 4.170 0.000 0.000 0.307 27 I C 0.359 176.630 176.117 0.256 0.000 1.366 27 I CA 0.407 61.773 61.300 0.111 0.000 0.972 27 I CB 1.648 39.711 38.000 0.106 0.000 1.307 27 I HN 0.984 nan 8.210 nan 0.000 0.470 28 G N 4.473 113.435 108.800 0.270 0.000 2.509 28 G HA2 -0.254 3.706 3.960 0.000 0.000 0.259 28 G HA3 -0.254 3.706 3.960 0.000 0.000 0.259 28 G C -0.235 174.769 174.900 0.174 0.000 1.169 28 G CA 0.162 45.374 45.100 0.188 0.000 0.953 28 G HN 0.753 nan 8.290 nan 0.000 0.563 29 I N 2.756 123.380 120.570 0.089 0.000 2.325 29 I HA 0.470 4.640 4.170 0.000 0.000 0.285 29 I C 1.432 177.671 176.117 0.203 0.000 1.128 29 I CA 0.995 62.264 61.300 -0.052 0.000 1.261 29 I CB 0.167 37.799 38.000 -0.613 0.000 1.529 29 I HN 1.875 nan 8.210 nan 0.000 0.557 30 G N 2.587 111.568 108.800 0.303 0.000 2.176 30 G HA2 -0.351 3.609 3.960 0.000 0.000 0.252 30 G HA3 -0.351 3.609 3.960 0.000 0.000 0.252 30 G C 0.215 175.241 174.900 0.210 0.000 1.024 30 G CA -0.029 45.278 45.100 0.346 0.000 0.755 30 G HN 0.724 nan 8.290 nan 0.000 0.507 31 H N -0.253 118.894 119.070 0.128 0.000 3.067 31 H HA 0.508 5.064 4.556 0.000 0.000 0.265 31 H C 0.768 176.085 175.328 -0.019 0.000 1.234 31 H CA -0.710 55.361 56.048 0.037 0.000 1.452 31 H CB 0.234 30.041 29.762 0.075 0.000 1.527 31 H HN 0.405 nan 8.280 nan 0.000 0.486 32 L N 5.512 126.455 121.223 -0.467 0.000 2.462 32 L HA 0.062 4.402 4.340 0.000 0.000 0.272 32 L C -0.150 176.535 176.870 -0.308 0.000 1.166 32 L CA 0.424 55.085 54.840 -0.298 0.000 0.880 32 L CB 0.348 42.272 42.059 -0.225 0.000 1.142 32 L HN 0.831 nan 8.230 nan 0.000 0.473 33 L N 3.120 124.289 121.223 -0.091 0.000 2.200 33 L HA 0.258 4.598 4.340 0.000 0.000 0.200 33 L C 0.833 177.684 176.870 -0.032 0.000 1.072 33 L CA 0.625 55.461 54.840 -0.006 0.000 0.787 33 L CB -0.087 42.004 42.059 0.053 0.000 0.957 33 L HN 0.771 nan 8.230 nan 0.000 0.459 34 T N -1.741 112.800 114.554 -0.021 0.000 2.886 34 T HA 0.222 4.572 4.350 0.000 0.000 0.330 34 T C -0.367 174.252 174.700 -0.136 0.000 1.488 34 T CA -0.632 61.435 62.100 -0.054 0.000 1.054 34 T CB 1.665 70.541 68.868 0.014 0.000 1.348 34 T HN -0.032 nan 8.240 nan 0.000 0.489 35 K N 1.077 121.297 120.400 -0.301 0.000 2.374 35 K HA 0.202 4.523 4.320 0.000 0.000 0.196 35 K C 0.715 177.201 176.600 -0.191 0.000 1.023 35 K CA -0.099 55.823 56.287 -0.608 0.000 1.103 35 K CB 0.486 32.551 32.500 -0.724 0.000 0.848 35 K HN 0.449 nan 8.250 nan 0.000 0.528 36 S N 1.539 117.219 115.700 -0.034 0.000 2.562 36 S HA 0.213 4.683 4.470 0.000 0.000 0.275 36 S C -1.921 172.783 174.600 0.173 0.000 1.281 36 S CA -1.510 56.725 58.200 0.058 0.000 1.045 36 S CB 1.019 64.245 63.200 0.043 0.000 0.962 36 S HN -0.097 nan 8.310 nan 0.000 0.503 37 P HA 0.075 nan 4.420 nan 0.000 0.239 37 P C 0.064 177.535 177.300 0.285 0.000 1.184 37 P CA 0.317 63.522 63.100 0.175 0.000 0.760 37 P CB -0.051 31.711 31.700 0.103 0.000 0.884 38 S N 0.261 116.106 115.700 0.243 0.000 2.422 38 S HA 0.221 4.691 4.470 0.000 0.000 0.298 38 S C 0.999 175.599 174.600 0.001 0.000 1.118 38 S CA -0.714 57.569 58.200 0.139 0.000 1.083 38 S CB 0.070 63.302 63.200 0.054 0.000 0.971 38 S HN -0.158 nan 8.310 nan 0.000 0.478 39 L N 6.396 127.544 121.223 -0.126 0.000 2.083 39 L HA -0.055 4.285 4.340 0.000 0.000 0.209 39 L C 1.714 178.403 176.870 -0.301 0.000 1.083 39 L CA 1.942 56.481 54.840 -0.502 0.000 0.752 39 L CB -1.033 40.846 42.059 -0.300 0.000 0.899 39 L HN 0.799 nan 8.230 nan 0.000 0.433 40 N N -0.659 117.957 118.700 -0.141 0.000 2.058 40 N HA -0.195 4.545 4.740 0.000 0.000 0.191 40 N C 1.874 177.331 175.510 -0.088 0.000 1.037 40 N CA 1.225 54.218 53.050 -0.094 0.000 0.848 40 N CB -0.302 38.156 38.487 -0.048 0.000 1.021 40 N HN 0.490 nan 8.380 nan 0.000 0.422 41 A N 1.228 124.009 122.820 -0.064 0.000 1.917 41 A HA -0.147 4.173 4.320 0.000 0.000 0.219 41 A C 2.308 179.852 177.584 -0.066 0.000 1.182 41 A CA 1.936 53.947 52.037 -0.043 0.000 0.633 41 A CB -0.938 18.056 19.000 -0.009 0.000 0.819 41 A HN 0.397 nan 8.150 nan 0.000 0.448 42 A N -0.697 122.042 122.820 -0.136 0.000 1.902 42 A HA -0.150 4.170 4.320 0.000 0.000 0.217 42 A C 2.122 179.631 177.584 -0.126 0.000 1.181 42 A CA 1.958 53.901 52.037 -0.156 0.000 0.623 42 A CB -0.392 18.360 19.000 -0.414 0.000 0.818 42 A HN 0.528 nan 8.150 nan 0.000 0.443 43 K N -0.286 120.026 120.400 -0.147 0.000 2.097 43 K HA -0.106 4.214 4.320 0.000 0.000 0.205 43 K C 2.470 179.037 176.600 -0.055 0.000 1.050 43 K CA 1.376 57.606 56.287 -0.095 0.000 0.938 43 K CB -0.151 32.292 32.500 -0.095 0.000 0.718 43 K HN 0.539 nan 8.250 nan 0.000 0.442 44 S N 0.792 116.461 115.700 -0.052 0.000 2.383 44 S HA -0.132 4.338 4.470 0.000 0.000 0.227 44 S C 1.706 176.294 174.600 -0.020 0.000 1.026 44 S CA 1.067 59.248 58.200 -0.032 0.000 0.981 44 S CB -0.126 63.058 63.200 -0.027 0.000 0.818 44 S HN 0.203 nan 8.310 nan 0.000 0.472 45 E N 0.785 120.974 120.200 -0.018 0.000 2.152 45 E HA -0.053 4.298 4.350 0.000 0.000 0.192 45 E C 2.043 178.650 176.600 0.011 0.000 0.983 45 E CA 0.708 57.109 56.400 0.002 0.000 0.818 45 E CB -0.509 29.197 29.700 0.011 0.000 0.758 45 E HN 0.487 nan 8.360 nan 0.000 0.467 46 L N 2.173 123.397 121.223 0.000 0.000 1.989 46 L HA -0.200 4.140 4.340 0.000 0.000 0.211 46 L C 1.535 178.400 176.870 -0.008 0.000 1.071 46 L CA 2.021 56.863 54.840 0.003 0.000 0.749 46 L CB -0.683 41.370 42.059 -0.009 0.000 0.890 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.371 120.022 120.400 -0.013 0.000 2.123 47 D HA -0.243 4.397 4.640 0.000 0.000 0.196 47 D C 2.171 178.465 176.300 -0.011 0.000 0.992 47 D CA 1.638 55.630 54.000 -0.013 0.000 0.833 47 D CB -0.150 40.641 40.800 -0.015 0.000 0.954 47 D HN 0.429 nan 8.370 nan 0.000 0.455 48 K N 0.541 120.937 120.400 -0.008 0.000 2.097 48 K HA -0.080 4.240 4.320 0.000 0.000 0.206 48 K C 1.931 178.528 176.600 -0.006 0.000 1.049 48 K CA 1.364 57.648 56.287 -0.005 0.000 0.933 48 K CB -0.045 32.455 32.500 -0.001 0.000 0.717 48 K HN 0.047 nan 8.250 nan 0.000 0.442 49 A N 0.985 123.801 122.820 -0.006 0.000 1.929 49 A HA -0.051 4.270 4.320 0.000 0.000 0.216 49 A C 1.946 179.504 177.584 -0.043 0.000 1.176 49 A CA 1.073 53.095 52.037 -0.024 0.000 0.628 49 A CB -0.270 18.708 19.000 -0.038 0.000 0.816 49 A HN 0.313 nan 8.150 nan 0.000 0.444 50 I N -1.411 119.138 120.570 -0.035 0.000 2.852 50 I HA 0.106 4.276 4.170 0.000 0.000 0.264 50 I C 1.734 177.840 176.117 -0.019 0.000 1.179 50 I CA 1.359 62.641 61.300 -0.030 0.000 1.480 50 I CB -1.533 36.453 38.000 -0.024 0.000 1.111 50 I HN 0.507 nan 8.210 nan 0.000 0.441 51 G N 2.994 111.785 108.800 -0.015 0.000 2.171 51 G HA2 -0.246 3.714 3.960 0.000 0.000 0.238 51 G HA3 -0.246 3.714 3.960 0.000 0.000 0.238 51 G C 0.332 175.226 174.900 -0.009 0.000 1.039 51 G CA 0.481 45.575 45.100 -0.011 0.000 0.759 51 G HN 0.624 nan 8.290 nan 0.000 0.501 52 R N -1.403 119.091 120.500 -0.010 0.000 2.733 52 R HA 0.412 4.752 4.340 0.000 0.000 0.272 52 R C -1.283 175.012 176.300 -0.009 0.000 1.029 52 R CA -0.654 55.441 56.100 -0.008 0.000 0.888 52 R CB 0.249 30.545 30.300 -0.007 0.000 1.251 52 R HN 0.121 nan 8.270 nan 0.000 0.464 53 N N 0.532 119.227 118.700 -0.008 0.000 2.415 53 N HA 0.046 4.786 4.740 0.000 0.000 0.246 53 N C 0.579 176.084 175.510 -0.008 0.000 1.078 53 N CA -0.017 53.028 53.050 -0.009 0.000 0.942 53 N CB 1.025 39.507 38.487 -0.009 0.000 1.140 53 N HN 0.661 nan 8.380 nan 0.000 0.501 54 T N 0.577 115.125 114.554 -0.009 0.000 3.040 54 T HA 0.044 4.394 4.350 0.000 0.000 0.252 54 T C 0.783 175.479 174.700 -0.007 0.000 1.064 54 T CA -0.003 62.093 62.100 -0.007 0.000 1.110 54 T CB -0.118 68.747 68.868 -0.006 0.000 0.921 54 T HN 0.606 nan 8.240 nan 0.000 0.480 55 N N 1.109 119.801 118.700 -0.012 0.000 2.727 55 N HA -0.128 4.612 4.740 0.000 0.000 0.251 55 N C 0.918 176.421 175.510 -0.011 0.000 1.040 55 N CA 1.271 54.313 53.050 -0.014 0.000 0.712 55 N CB -1.576 36.906 38.487 -0.009 0.000 0.912 55 N HN 1.053 nan 8.380 nan 0.000 0.545 56 G N -2.201 106.589 108.800 -0.016 0.000 2.186 56 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 56 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 56 G C 0.060 174.969 174.900 0.015 0.000 0.982 56 G CA 0.723 45.817 45.100 -0.010 0.000 0.670 56 G HN 0.866 nan 8.290 nan 0.000 0.533 57 V N 1.420 121.343 119.914 0.015 0.000 2.656 57 V HA 0.780 4.901 4.120 0.000 0.000 0.307 57 V C 0.469 176.576 176.094 0.021 0.000 1.051 57 V CA -0.424 61.891 62.300 0.025 0.000 0.893 57 V CB 1.856 33.691 31.823 0.020 0.000 0.999 57 V HN 0.668 nan 8.190 nan 0.000 0.426 58 I N 1.062 121.649 120.570 0.029 0.000 3.206 58 I HA 0.928 5.098 4.170 0.000 0.000 0.313 58 I C 0.169 176.300 176.117 0.023 0.000 1.103 58 I CA -0.586 60.727 61.300 0.022 0.000 0.985 58 I CB 2.561 40.575 38.000 0.024 0.000 1.240 58 I HN 0.655 nan 8.210 nan 0.000 0.464 59 T N -1.351 113.214 114.554 0.018 0.000 2.923 59 T HA 0.338 4.688 4.350 0.000 0.000 0.281 59 T C 0.740 175.453 174.700 0.021 0.000 0.995 59 T CA -0.604 61.506 62.100 0.017 0.000 0.985 59 T CB 1.800 70.674 68.868 0.011 0.000 1.114 59 T HN 0.880 nan 8.240 nan 0.000 0.548 60 K N 0.222 120.633 120.400 0.019 0.000 2.057 60 K HA -0.180 4.140 4.320 0.000 0.000 0.207 60 K C 1.452 178.069 176.600 0.028 0.000 1.049 60 K CA 2.114 58.415 56.287 0.022 0.000 0.931 60 K CB -0.483 32.026 32.500 0.015 0.000 0.714 60 K HN 0.697 nan 8.250 nan 0.000 0.440 61 D N 0.312 120.724 120.400 0.020 0.000 2.144 61 D HA -0.123 4.518 4.640 0.000 0.000 0.199 61 D C 1.625 177.941 176.300 0.027 0.000 0.984 61 D CA 1.228 55.240 54.000 0.021 0.000 0.834 61 D CB 0.157 40.962 40.800 0.010 0.000 0.955 61 D HN 0.335 nan 8.370 nan 0.000 0.465 62 E N 0.257 120.469 120.200 0.021 0.000 2.106 62 E HA -0.136 4.214 4.350 0.000 0.000 0.192 62 E C 2.109 178.726 176.600 0.029 0.000 0.984 62 E CA 0.803 57.213 56.400 0.015 0.000 0.806 62 E CB -0.057 29.646 29.700 0.006 0.000 0.750 62 E HN 0.252 nan 8.360 nan 0.000 0.458 63 A N 1.555 124.403 122.820 0.045 0.000 1.902 63 A HA -0.214 4.106 4.320 0.000 0.000 0.217 63 A C 2.026 179.692 177.584 0.136 0.000 1.181 63 A CA 1.210 53.290 52.037 0.072 0.000 0.623 63 A CB -0.267 18.769 19.000 0.060 0.000 0.818 63 A HN 0.071 nan 8.150 nan 0.000 0.443 64 E N -0.357 119.922 120.200 0.133 0.000 2.150 64 E HA -0.174 4.176 4.350 0.000 0.000 0.193 64 E C 1.980 178.691 176.600 0.184 0.000 0.985 64 E CA 1.224 57.745 56.400 0.200 0.000 0.814 64 E CB -0.162 29.605 29.700 0.112 0.000 0.752 64 E HN 0.714 nan 8.360 nan 0.000 0.466 65 K N 0.614 121.077 120.400 0.105 0.000 2.062 65 K HA -0.032 4.288 4.320 0.000 0.000 0.205 65 K C 2.334 178.988 176.600 0.090 0.000 1.051 65 K CA 0.407 56.736 56.287 0.071 0.000 0.941 65 K CB 0.010 32.526 32.500 0.027 0.000 0.719 65 K HN 0.041 nan 8.250 nan 0.000 0.440 66 L N 0.468 121.736 121.223 0.075 0.000 2.046 66 L HA -0.196 4.144 4.340 0.000 0.000 0.208 66 L C 2.420 179.443 176.870 0.255 0.000 1.077 66 L CA 0.983 55.843 54.840 0.033 0.000 0.747 66 L CB -0.502 41.480 42.059 -0.128 0.000 0.896 66 L HN 0.213 nan 8.230 nan 0.000 0.432 67 F N 1.658 121.704 119.950 0.160 0.000 2.065 67 F HA -0.278 4.249 4.527 0.000 0.000 0.298 67 F C 2.189 178.189 175.800 0.334 0.000 1.112 67 F CA 2.035 60.203 58.000 0.281 0.000 1.212 67 F CB -0.731 38.419 39.000 0.251 0.000 0.975 67 F HN 0.114 nan 8.300 nan 0.000 0.476 68 N N -0.106 118.715 118.700 0.201 0.000 2.104 68 N HA -0.210 4.530 4.740 0.000 0.000 0.190 68 N C 1.806 177.395 175.510 0.131 0.000 1.024 68 N CA 1.743 54.870 53.050 0.130 0.000 0.853 68 N CB -0.303 38.207 38.487 0.038 0.000 1.008 68 N HN 0.472 nan 8.380 nan 0.000 0.424 69 Q N -0.033 119.844 119.800 0.129 0.000 2.079 69 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 69 Q C 0.950 177.025 176.000 0.125 0.000 0.974 69 Q CA 1.049 56.914 55.803 0.103 0.000 0.840 69 Q CB 0.058 28.845 28.738 0.082 0.000 0.898 69 Q HN 0.414 nan 8.270 nan 0.000 0.430 70 D N -0.077 120.446 120.400 0.206 0.000 2.144 70 D HA -0.107 4.533 4.640 0.000 0.000 0.200 70 D C 1.954 178.387 176.300 0.221 0.000 0.978 70 D CA 0.774 54.898 54.000 0.207 0.000 0.833 70 D CB -0.015 40.972 40.800 0.312 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.470 71 V N 0.871 120.902 119.914 0.195 0.000 2.307 71 V HA -0.233 3.887 4.120 0.000 0.000 0.245 71 V C 2.056 178.158 176.094 0.014 0.000 1.045 71 V CA 1.772 64.086 62.300 0.024 0.000 1.024 71 V CB -0.459 31.113 31.823 -0.418 0.000 0.651 71 V HN 0.057 nan 8.190 nan 0.000 0.449 72 D N 0.011 120.436 120.400 0.042 0.000 2.104 72 D HA -0.172 4.468 4.640 0.000 0.000 0.194 72 D C 2.148 178.455 176.300 0.013 0.000 0.994 72 D CA 1.569 55.587 54.000 0.030 0.000 0.830 72 D CB -0.196 40.632 40.800 0.046 0.000 0.959 72 D HN 0.391 nan 8.370 nan 0.000 0.452 73 A N 0.362 123.197 122.820 0.025 0.000 1.933 73 A HA -0.044 4.276 4.320 0.000 0.000 0.218 73 A C 2.287 179.861 177.584 -0.016 0.000 1.175 73 A CA 2.131 54.170 52.037 0.002 0.000 0.628 73 A CB -0.990 18.011 19.000 0.003 0.000 0.814 73 A HN 0.300 nan 8.150 nan 0.000 0.444 74 A N -0.421 122.403 122.820 0.005 0.000 1.865 74 A HA -0.065 4.255 4.320 0.000 0.000 0.217 74 A C 2.230 179.781 177.584 -0.055 0.000 1.191 74 A CA 1.968 54.006 52.037 0.002 0.000 0.623 74 A CB -1.151 17.907 19.000 0.096 0.000 0.826 74 A HN 0.461 nan 8.150 nan 0.000 0.444 75 V N 0.367 120.239 119.914 -0.069 0.000 2.332 75 V HA -0.280 3.840 4.120 0.000 0.000 0.248 75 V C 2.762 178.759 176.094 -0.163 0.000 1.055 75 V CA 2.201 64.413 62.300 -0.147 0.000 1.038 75 V CB -0.884 30.879 31.823 -0.100 0.000 0.651 75 V HN 0.456 nan 8.190 nan 0.000 0.450 76 R N 0.502 120.947 120.500 -0.092 0.000 2.075 76 R HA -0.057 4.283 4.340 0.000 0.000 0.232 76 R C 2.482 178.733 176.300 -0.081 0.000 1.126 76 R CA 1.445 57.499 56.100 -0.076 0.000 0.963 76 R CB -1.461 28.814 30.300 -0.042 0.000 0.858 76 R HN 0.569 nan 8.270 nan 0.000 0.435 77 G N 1.357 110.113 108.800 -0.074 0.000 2.440 77 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 77 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 77 G C 1.652 176.500 174.900 -0.087 0.000 1.154 77 G CA 0.658 45.718 45.100 -0.067 0.000 0.767 77 G HN 0.219 nan 8.290 nan 0.000 0.552 78 I N 0.527 121.016 120.570 -0.135 0.000 2.076 78 I HA -0.207 3.963 4.170 0.000 0.000 0.237 78 I C 2.724 178.743 176.117 -0.164 0.000 1.059 78 I CA 1.064 62.256 61.300 -0.180 0.000 1.317 78 I CB -0.346 37.442 38.000 -0.355 0.000 1.037 78 I HN 0.112 nan 8.210 nan 0.000 0.398 79 L N 0.179 121.279 121.223 -0.205 0.000 2.187 79 L HA -0.197 4.143 4.340 0.000 0.000 0.213 79 L C 2.389 179.219 176.870 -0.068 0.000 1.100 79 L CA 1.371 56.133 54.840 -0.131 0.000 0.765 79 L CB -0.630 41.358 42.059 -0.118 0.000 0.904 79 L HN 0.267 nan 8.230 nan 0.000 0.437 80 R N -1.020 119.442 120.500 -0.064 0.000 2.280 80 R HA 0.073 4.414 4.340 0.000 0.000 0.195 80 R C 0.760 177.044 176.300 -0.027 0.000 0.935 80 R CA -0.115 55.963 56.100 -0.037 0.000 1.033 80 R CB -0.266 30.015 30.300 -0.032 0.000 0.964 80 R HN 0.177 nan 8.270 nan 0.000 0.489 81 N N 1.062 119.743 118.700 -0.032 0.000 2.444 81 N HA 0.113 4.853 4.740 0.000 0.000 0.271 81 N C 0.585 176.093 175.510 -0.003 0.000 1.069 81 N CA 0.084 53.124 53.050 -0.017 0.000 0.965 81 N CB 1.575 40.051 38.487 -0.019 0.000 1.092 81 N HN 0.105 nan 8.380 nan 0.000 0.476 82 A N 4.517 127.339 122.820 0.003 0.000 1.940 82 A HA -0.160 4.160 4.320 0.000 0.000 0.219 82 A C 1.790 179.384 177.584 0.018 0.000 1.176 82 A CA 1.481 53.524 52.037 0.010 0.000 0.631 82 A CB -0.064 18.942 19.000 0.008 0.000 0.814 82 A HN 0.655 nan 8.150 nan 0.000 0.446 83 K N -0.248 120.163 120.400 0.018 0.000 2.186 83 K HA 0.212 4.532 4.320 0.000 0.000 0.202 83 K C 1.681 178.302 176.600 0.036 0.000 1.052 83 K CA 0.793 57.096 56.287 0.026 0.000 0.965 83 K CB -0.407 32.109 32.500 0.027 0.000 0.746 83 K HN 0.512 nan 8.250 nan 0.000 0.457 84 L N 0.316 121.558 121.223 0.031 0.000 2.127 84 L HA 0.035 4.375 4.340 0.000 0.000 0.203 84 L C 2.397 179.313 176.870 0.078 0.000 1.080 84 L CA 0.864 55.732 54.840 0.046 0.000 0.768 84 L CB -0.365 41.703 42.059 0.015 0.000 0.924 84 L HN 0.098 nan 8.230 nan 0.000 0.444 85 K N 0.685 121.114 120.400 0.049 0.000 2.044 85 K HA -0.176 4.144 4.320 0.000 0.000 0.210 85 K C -0.561 176.118 176.600 0.131 0.000 1.049 85 K CA 1.784 58.115 56.287 0.074 0.000 0.927 85 K CB -0.815 31.705 32.500 0.032 0.000 0.713 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.106 nan 4.420 nan 0.000 0.220 86 P C 1.375 178.735 177.300 0.100 0.000 1.148 86 P CA 0.926 64.076 63.100 0.084 0.000 0.803 86 P CB 0.034 31.765 31.700 0.053 0.000 0.782 87 V N -1.064 118.921 119.914 0.117 0.000 2.283 87 V HA -0.233 3.887 4.120 0.000 0.000 0.243 87 V C 2.486 178.677 176.094 0.161 0.000 1.039 87 V CA 1.549 63.923 62.300 0.122 0.000 1.016 87 V CB -1.547 30.344 31.823 0.113 0.000 0.650 87 V HN -0.024 nan 8.190 nan 0.000 0.449 88 Y N 1.569 121.907 120.300 0.064 0.000 2.165 88 Y HA -0.289 4.260 4.550 -0.001 0.000 0.286 88 Y C 2.358 178.296 175.900 0.063 0.000 1.155 88 Y CA 2.166 60.308 58.100 0.070 0.000 1.164 88 Y CB -0.298 38.193 38.460 0.050 0.000 0.978 88 Y HN 0.306 nan 8.280 nan 0.000 0.513 89 D N -0.835 119.690 120.400 0.208 0.000 2.218 89 D HA -0.162 4.478 4.640 0.000 0.000 0.204 89 D C 2.407 178.725 176.300 0.030 0.000 0.976 89 D CA 1.530 55.595 54.000 0.108 0.000 0.853 89 D CB -0.399 40.476 40.800 0.124 0.000 0.939 89 D HN 0.499 nan 8.370 nan 0.000 0.481 90 S N -0.483 115.244 115.700 0.046 0.000 2.461 90 S HA -0.006 4.464 4.470 0.000 0.000 0.228 90 S C 1.096 175.727 174.600 0.053 0.000 1.005 90 S CA -0.059 58.170 58.200 0.049 0.000 0.942 90 S CB -0.218 63.019 63.200 0.061 0.000 0.776 90 S HN 0.096 nan 8.310 nan 0.000 0.514 91 L N 2.883 124.114 121.223 0.013 0.000 2.456 91 L HA 0.346 4.686 4.340 0.000 0.000 0.257 91 L C 0.656 177.487 176.870 -0.065 0.000 1.162 91 L CA -0.844 54.004 54.840 0.013 0.000 0.808 91 L CB 0.265 42.313 42.059 -0.019 0.000 1.136 91 L HN 0.389 nan 8.230 nan 0.000 0.466 92 D N 0.684 121.046 120.400 -0.063 0.000 2.383 92 D HA 0.145 4.785 4.640 0.000 0.000 0.248 92 D C 0.738 176.949 176.300 -0.149 0.000 1.170 92 D CA -0.138 53.803 54.000 -0.098 0.000 0.977 92 D CB 1.431 42.164 40.800 -0.113 0.000 1.120 92 D HN 0.559 nan 8.370 nan 0.000 0.481 93 A N 0.765 123.512 122.820 -0.123 0.000 1.883 93 A HA -0.142 4.178 4.320 0.000 0.000 0.217 93 A C 2.396 179.913 177.584 -0.112 0.000 1.186 93 A CA 1.919 53.901 52.037 -0.092 0.000 0.624 93 A CB -1.030 17.959 19.000 -0.018 0.000 0.822 93 A HN 0.450 nan 8.150 nan 0.000 0.444 94 V N 0.024 119.787 119.914 -0.253 0.000 2.255 94 V HA -0.299 3.821 4.120 0.000 0.000 0.247 94 V C 2.623 178.488 176.094 -0.382 0.000 1.051 94 V CA 2.364 64.347 62.300 -0.530 0.000 1.018 94 V CB -0.887 30.386 31.823 -0.917 0.000 0.641 94 V HN 0.540 nan 8.190 nan 0.000 0.445 95 R N -0.403 119.911 120.500 -0.311 0.000 2.115 95 R HA -0.089 4.251 4.340 0.000 0.000 0.230 95 R C 2.518 178.753 176.300 -0.108 0.000 1.111 95 R CA 1.106 57.076 56.100 -0.216 0.000 0.976 95 R CB -0.343 29.887 30.300 -0.116 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 R N 0.435 120.852 120.500 -0.139 0.000 2.105 96 R HA -0.114 4.226 4.340 0.000 0.000 0.239 96 R C 2.301 178.617 176.300 0.026 0.000 1.135 96 R CA 1.477 57.480 56.100 -0.162 0.000 0.967 96 R CB -0.330 29.725 30.300 -0.409 0.000 0.861 96 R HN 0.213 nan 8.270 nan 0.000 0.442 97 A N 0.916 123.744 122.820 0.013 0.000 1.933 97 A HA -0.103 4.217 4.320 0.000 0.000 0.218 97 A C 2.318 179.885 177.584 -0.029 0.000 1.175 97 A CA 1.597 53.663 52.037 0.049 0.000 0.628 97 A CB -0.548 18.566 19.000 0.188 0.000 0.814 97 A HN 0.408 nan 8.150 nan 0.000 0.444 98 A N -0.552 122.170 122.820 -0.164 0.000 1.933 98 A HA -0.025 4.295 4.320 0.000 0.000 0.218 98 A C 2.100 179.575 177.584 -0.183 0.000 1.175 98 A CA 1.682 53.486 52.037 -0.389 0.000 0.628 98 A CB -0.528 17.774 19.000 -1.163 0.000 0.814 98 A HN 0.646 nan 8.150 nan 0.000 0.444 99 L N -0.053 121.199 121.223 0.047 0.000 2.093 99 L HA -0.050 4.290 4.340 0.000 0.000 0.208 99 L C 2.176 179.124 176.870 0.130 0.000 1.085 99 L CA 1.504 56.486 54.840 0.238 0.000 0.755 99 L CB -0.384 41.889 42.059 0.356 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.365 120.277 120.570 0.120 0.000 2.179 100 I HA -0.351 3.819 4.170 0.000 0.000 0.242 100 I C 2.283 178.433 176.117 0.055 0.000 1.088 100 I CA 1.829 63.173 61.300 0.074 0.000 1.357 100 I CB -0.559 37.470 38.000 0.048 0.000 1.051 100 I HN 0.443 nan 8.210 nan 0.000 0.409 101 N N 0.854 119.562 118.700 0.013 0.000 2.036 101 N HA -0.238 4.502 4.740 0.000 0.000 0.195 101 N C 2.022 177.584 175.510 0.087 0.000 1.037 101 N CA 1.727 54.793 53.050 0.027 0.000 0.855 101 N CB -0.047 38.453 38.487 0.023 0.000 1.033 101 N HN 0.192 nan 8.380 nan 0.000 0.423 102 M N -0.477 119.133 119.600 0.015 0.000 2.175 102 M HA -0.120 4.360 4.480 0.000 0.000 0.264 102 M C 2.019 178.264 176.300 -0.091 0.000 1.063 102 M CA 0.902 56.124 55.300 -0.130 0.000 1.119 102 M CB -0.041 32.338 32.600 -0.367 0.000 1.377 102 M HN 0.067 nan 8.290 nan 0.000 0.415 103 V N -0.088 119.813 119.914 -0.022 0.000 2.407 103 V HA -0.254 3.866 4.120 0.000 0.000 0.248 103 V C 2.127 178.260 176.094 0.065 0.000 1.055 103 V CA 1.734 64.027 62.300 -0.011 0.000 1.049 103 V CB -0.763 31.057 31.823 -0.006 0.000 0.662 103 V HN 0.380 nan 8.190 nan 0.000 0.455 104 F N 0.671 120.601 119.950 -0.033 0.000 2.171 104 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 104 F C 2.512 178.322 175.800 0.016 0.000 1.090 104 F CA 2.254 60.255 58.000 0.002 0.000 1.293 104 F CB -0.176 38.841 39.000 0.028 0.000 1.013 104 F HN 0.141 nan 8.300 nan 0.000 0.486 105 Q N 0.118 120.092 119.800 0.289 0.000 2.049 105 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 105 Q C 1.948 177.993 176.000 0.075 0.000 0.971 105 Q CA 1.953 57.883 55.803 0.212 0.000 0.833 105 Q CB -0.083 28.804 28.738 0.249 0.000 0.896 105 Q HN 0.616 nan 8.270 nan 0.000 0.434 106 M N -2.536 117.061 119.600 -0.005 0.000 2.306 106 M HA 0.405 4.885 4.480 0.000 0.000 0.292 106 M C 0.278 176.554 176.300 -0.040 0.000 1.018 106 M CA 0.550 55.834 55.300 -0.026 0.000 1.007 106 M CB 1.570 34.135 32.600 -0.057 0.000 1.510 106 M HN 0.106 nan 8.290 nan 0.000 0.537 107 G N 1.860 110.628 108.800 -0.054 0.000 2.692 107 G HA2 -0.181 3.780 3.960 0.000 0.000 0.686 107 G HA3 -0.181 3.780 3.960 0.000 0.000 0.686 107 G C -0.164 174.705 174.900 -0.052 0.000 1.243 107 G CA -0.004 45.063 45.100 -0.054 0.000 0.782 107 G HN 0.489 nan 8.290 nan 0.000 0.625 108 E N -0.277 119.897 120.200 -0.045 0.000 2.110 108 E HA -0.124 4.226 4.350 0.000 0.000 0.193 108 E C 2.486 179.074 176.600 -0.021 0.000 0.988 108 E CA 1.881 58.258 56.400 -0.038 0.000 0.804 108 E CB -0.058 29.620 29.700 -0.037 0.000 0.745 108 E HN 0.601 nan 8.360 nan 0.000 0.458 109 T N -0.307 114.240 114.554 -0.012 0.000 2.737 109 T HA -0.084 4.267 4.350 0.000 0.000 0.265 109 T C 1.654 176.374 174.700 0.032 0.000 1.038 109 T CA 1.157 63.262 62.100 0.008 0.000 1.144 109 T CB -0.511 68.360 68.868 0.006 0.000 0.866 109 T HN 0.378 nan 8.240 nan 0.000 0.434 110 G N 1.192 110.009 108.800 0.029 0.000 2.459 110 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 110 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 110 G C 1.697 176.660 174.900 0.106 0.000 1.183 110 G CA 1.102 46.249 45.100 0.077 0.000 0.776 110 G HN 0.439 nan 8.290 nan 0.000 0.552 111 V N 1.637 121.516 119.914 -0.058 0.000 2.343 111 V HA -0.101 4.019 4.120 0.000 0.000 0.247 111 V C 3.266 179.368 176.094 0.012 0.000 1.051 111 V CA 1.843 64.029 62.300 -0.190 0.000 1.036 111 V CB -0.911 30.767 31.823 -0.242 0.000 0.654 111 V HN 0.466 nan 8.190 nan 0.000 0.451 112 A N 0.557 123.399 122.820 0.037 0.000 2.178 112 A HA 0.011 4.331 4.320 0.000 0.000 0.218 112 A C 2.183 179.832 177.584 0.108 0.000 1.157 112 A CA 1.405 53.478 52.037 0.060 0.000 0.689 112 A CB -0.776 18.243 19.000 0.033 0.000 0.787 112 A HN 0.562 nan 8.150 nan 0.000 0.465 113 G N -2.051 106.855 108.800 0.177 0.000 2.813 113 G HA2 0.178 4.138 3.960 0.000 0.000 0.209 113 G HA3 0.178 4.138 3.960 0.000 0.000 0.209 113 G C 0.312 175.311 174.900 0.165 0.000 1.150 113 G CA -0.049 45.145 45.100 0.158 0.000 0.785 113 G HN 0.365 nan 8.290 nan 0.000 0.535 114 F N 2.291 122.232 119.950 -0.016 0.000 2.913 114 F HA 0.231 4.758 4.527 -0.001 0.000 0.306 114 F C 2.006 177.795 175.800 -0.017 0.000 1.205 114 F CA -0.594 57.397 58.000 -0.014 0.000 1.359 114 F CB -0.495 38.485 39.000 -0.033 0.000 1.260 114 F HN -0.063 nan 8.300 nan 0.000 0.545 115 T N -0.836 113.777 114.554 0.097 0.000 2.653 115 T HA -0.277 4.073 4.350 0.000 0.000 0.268 115 T C 2.047 176.768 174.700 0.035 0.000 1.035 115 T CA 1.884 64.016 62.100 0.053 0.000 1.154 115 T CB -0.098 68.783 68.868 0.021 0.000 0.862 115 T HN 0.344 nan 8.240 nan 0.000 0.441 116 N N 1.021 119.732 118.700 0.018 0.000 2.084 116 N HA -0.040 4.700 4.740 0.000 0.000 0.190 116 N C 2.268 177.786 175.510 0.014 0.000 1.030 116 N CA 1.243 54.294 53.050 0.003 0.000 0.849 116 N CB -0.593 37.885 38.487 -0.016 0.000 1.012 116 N HN 0.300 nan 8.380 nan 0.000 0.423 117 S N 1.550 117.280 115.700 0.051 0.000 2.368 117 S HA 0.004 4.474 4.470 0.000 0.000 0.225 117 S C 2.210 176.812 174.600 0.003 0.000 1.030 117 S CA 0.654 58.885 58.200 0.051 0.000 0.999 117 S CB -0.309 62.979 63.200 0.146 0.000 0.844 117 S HN 0.237 nan 8.310 nan 0.000 0.459 118 L N 1.177 122.419 121.223 0.031 0.000 2.012 118 L HA -0.155 4.185 4.340 0.000 0.000 0.210 118 L C 2.762 179.629 176.870 -0.005 0.000 1.073 118 L CA 1.548 56.394 54.840 0.010 0.000 0.748 118 L CB -0.556 41.526 42.059 0.039 0.000 0.891 118 L HN 0.288 nan 8.230 nan 0.000 0.431 119 R N 0.433 120.930 120.500 -0.005 0.000 2.081 119 R HA -0.177 4.163 4.340 0.000 0.000 0.235 119 R C 2.268 178.537 176.300 -0.052 0.000 1.131 119 R CA 1.575 57.662 56.100 -0.022 0.000 0.960 119 R CB -0.169 30.120 30.300 -0.019 0.000 0.856 119 R HN 0.314 nan 8.270 nan 0.000 0.436 120 M N 0.437 120.004 119.600 -0.056 0.000 2.175 120 M HA -0.134 4.346 4.480 0.000 0.000 0.264 120 M C 2.224 178.444 176.300 -0.133 0.000 1.063 120 M CA 1.454 56.698 55.300 -0.094 0.000 1.119 120 M CB -0.124 32.434 32.600 -0.070 0.000 1.377 120 M HN 0.166 nan 8.290 nan 0.000 0.415 121 L N -0.373 120.805 121.223 -0.074 0.000 2.056 121 L HA -0.220 4.120 4.340 0.000 0.000 0.207 121 L C 2.627 179.476 176.870 -0.036 0.000 1.078 121 L CA 1.333 56.169 54.840 -0.006 0.000 0.749 121 L CB -0.668 41.386 42.059 -0.008 0.000 0.901 121 L HN 0.381 nan 8.230 nan 0.000 0.433 122 Q N -0.041 119.739 119.800 -0.035 0.000 2.135 122 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 122 Q C 2.102 178.041 176.000 -0.101 0.000 0.981 122 Q CA 1.593 57.379 55.803 -0.028 0.000 0.856 122 Q CB 0.053 28.783 28.738 -0.013 0.000 0.902 122 Q HN 0.558 nan 8.270 nan 0.000 0.425 123 Q N -0.227 119.473 119.800 -0.166 0.000 2.472 123 Q HA -0.037 4.303 4.340 0.000 0.000 0.208 123 Q C -0.303 175.468 176.000 -0.381 0.000 0.958 123 Q CA 0.535 56.210 55.803 -0.214 0.000 0.932 123 Q CB 0.367 29.001 28.738 -0.173 0.000 1.007 123 Q HN 0.241 nan 8.270 nan 0.000 0.508 124 K N -0.029 119.976 120.400 -0.657 0.000 3.251 124 K HA -0.178 4.142 4.320 0.000 0.000 0.282 124 K C -0.724 174.948 176.600 -1.547 0.000 1.201 124 K CA 0.498 55.899 56.287 -1.476 0.000 0.827 124 K CB -1.571 30.386 32.500 -0.905 0.000 1.286 124 K HN 0.245 nan 8.250 nan 0.000 0.503 125 R N 0.520 120.494 120.500 -0.877 0.000 3.570 125 R HA 0.117 4.457 4.340 0.000 0.000 0.233 125 R C 0.733 176.868 176.300 -0.274 0.000 1.492 125 R CA -0.386 55.414 56.100 -0.499 0.000 1.504 125 R CB -0.264 29.879 30.300 -0.261 0.000 1.314 125 R HN 0.274 nan 8.270 nan 0.000 0.687 126 W N 0.894 122.194 121.300 -0.000 0.000 2.317 126 W HA -0.235 4.426 4.660 0.001 0.000 0.318 126 W C 1.174 177.705 176.519 0.020 0.000 1.227 126 W CA 0.607 57.962 57.345 0.016 0.000 1.269 126 W CB -0.163 29.319 29.460 0.036 0.000 1.155 126 W HN 0.356 nan 8.180 nan 0.000 0.484 127 D N 0.282 120.809 120.400 0.212 0.000 2.117 127 D HA -0.157 4.483 4.640 0.000 0.000 0.197 127 D C 1.751 178.096 176.300 0.074 0.000 0.987 127 D CA 1.716 55.792 54.000 0.127 0.000 0.829 127 D CB -0.607 40.245 40.800 0.088 0.000 0.961 127 D HN 0.229 nan 8.370 nan 0.000 0.460 128 E N 0.747 120.966 120.200 0.032 0.000 2.072 128 E HA -0.052 4.298 4.350 0.000 0.000 0.191 128 E C 2.060 178.673 176.600 0.023 0.000 0.985 128 E CA 1.173 57.578 56.400 0.008 0.000 0.801 128 E CB -0.263 29.421 29.700 -0.027 0.000 0.750 128 E HN 0.246 nan 8.360 nan 0.000 0.452 129 A N 1.321 124.164 122.820 0.038 0.000 1.877 129 A HA -0.131 4.189 4.320 0.000 0.000 0.216 129 A C 2.418 180.050 177.584 0.080 0.000 1.186 129 A CA 1.862 53.923 52.037 0.041 0.000 0.620 129 A CB -0.975 18.048 19.000 0.039 0.000 0.822 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 A N -0.718 122.174 122.820 0.121 0.000 1.940 130 A HA -0.047 4.274 4.320 0.000 0.000 0.219 130 A C 2.244 179.872 177.584 0.073 0.000 1.176 130 A CA 1.945 54.066 52.037 0.140 0.000 0.631 130 A CB -0.877 18.217 19.000 0.156 0.000 0.814 130 A HN 0.407 nan 8.150 nan 0.000 0.446 131 V N 0.819 120.755 119.914 0.037 0.000 2.379 131 V HA -0.212 3.908 4.120 0.000 0.000 0.245 131 V C 2.478 178.561 176.094 -0.017 0.000 1.044 131 V CA 1.958 64.250 62.300 -0.013 0.000 1.036 131 V CB -0.832 30.983 31.823 -0.013 0.000 0.664 131 V HN 0.745 nan 8.190 nan 0.000 0.453 132 N N 0.292 119.002 118.700 0.016 0.000 2.120 132 N HA -0.136 4.604 4.740 0.000 0.000 0.188 132 N C 1.913 177.471 175.510 0.080 0.000 1.024 132 N CA 1.411 54.474 53.050 0.023 0.000 0.852 132 N CB -0.061 38.439 38.487 0.023 0.000 1.003 132 N HN 0.414 nan 8.380 nan 0.000 0.424 133 L N 0.877 122.201 121.223 0.168 0.000 2.083 133 L HA -0.128 4.212 4.340 0.000 0.000 0.209 133 L C 2.539 179.613 176.870 0.340 0.000 1.083 133 L CA 1.256 56.326 54.840 0.383 0.000 0.752 133 L CB -0.408 41.933 42.059 0.471 0.000 0.899 133 L HN 0.176 nan 8.230 nan 0.000 0.433 134 A N -0.366 122.466 122.820 0.021 0.000 2.121 134 A HA -0.125 4.195 4.320 0.000 0.000 0.218 134 A C 1.294 178.711 177.584 -0.277 0.000 1.154 134 A CA 0.858 52.636 52.037 -0.432 0.000 0.679 134 A CB -0.310 18.172 19.000 -0.863 0.000 0.795 134 A HN 0.299 nan 8.150 nan 0.000 0.458 135 K N 1.751 122.105 120.400 -0.077 0.000 2.502 135 K HA 0.249 4.569 4.320 0.000 0.000 0.244 135 K C -0.558 176.059 176.600 0.029 0.000 1.249 135 K CA 0.267 56.534 56.287 -0.033 0.000 1.193 135 K CB -0.186 32.288 32.500 -0.043 0.000 1.674 135 K HN 0.489 nan 8.250 nan 0.000 0.302 136 S N -1.033 114.747 115.700 0.134 0.000 2.570 136 S HA 0.278 4.748 4.470 0.000 0.000 0.270 136 S C 0.544 175.298 174.600 0.256 0.000 1.149 136 S CA -1.178 57.130 58.200 0.181 0.000 0.837 136 S CB 2.009 65.435 63.200 0.376 0.000 1.124 136 S HN 0.492 nan 8.310 nan 0.000 0.465 137 R N -0.147 120.484 120.500 0.219 0.000 2.096 137 R HA -0.120 4.220 4.340 0.000 0.000 0.235 137 R C 1.855 178.335 176.300 0.299 0.000 1.127 137 R CA 2.000 58.228 56.100 0.214 0.000 0.968 137 R CB -0.496 29.909 30.300 0.175 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.440 138 W N 0.815 122.250 121.300 0.224 0.000 2.302 138 W HA -0.338 4.322 4.660 0.001 0.000 0.320 138 W C 1.871 178.506 176.519 0.194 0.000 1.241 138 W CA 2.065 59.551 57.345 0.235 0.000 1.264 138 W CB -1.129 28.547 29.460 0.360 0.000 1.154 138 W HN 0.217 nan 8.180 nan 0.000 0.483 139 Y N 1.480 121.782 120.300 0.002 0.000 2.145 139 Y HA -0.247 4.304 4.550 0.000 0.000 0.286 139 Y C 2.253 178.067 175.900 -0.143 0.000 1.145 139 Y CA 2.791 60.726 58.100 -0.276 0.000 1.148 139 Y CB -1.034 37.358 38.460 -0.114 0.000 0.981 139 Y HN 0.040 nan 8.280 nan 0.000 0.507 140 N N -0.635 118.125 118.700 0.100 0.000 2.309 140 N HA -0.165 4.575 4.740 0.000 0.000 0.182 140 N C 1.664 177.141 175.510 -0.056 0.000 1.018 140 N CA 1.231 54.299 53.050 0.030 0.000 0.876 140 N CB -0.026 38.530 38.487 0.115 0.000 0.972 140 N HN 0.399 nan 8.380 nan 0.000 0.434 141 Q N -0.555 119.229 119.800 -0.027 0.000 2.123 141 Q HA 0.046 4.386 4.340 0.000 0.000 0.196 141 Q C 0.538 176.486 176.000 -0.088 0.000 0.958 141 Q CA 1.111 56.899 55.803 -0.024 0.000 0.841 141 Q CB 0.007 28.775 28.738 0.050 0.000 0.915 141 Q HN 0.412 nan 8.270 nan 0.000 0.455 142 T N -1.616 112.839 114.554 -0.165 0.000 3.401 142 T HA 0.290 4.640 4.350 0.000 0.000 0.341 142 T C -2.290 172.162 174.700 -0.413 0.000 1.674 142 T CA -1.633 60.342 62.100 -0.207 0.000 1.600 142 T CB 1.358 70.180 68.868 -0.078 0.000 0.974 142 T HN -0.110 nan 8.240 nan 0.000 0.672 143 P HA -0.109 nan 4.420 nan 0.000 0.215 143 P C 1.198 178.202 177.300 -0.493 0.000 1.157 143 P CA 1.176 63.853 63.100 -0.706 0.000 0.868 143 P CB 0.203 31.553 31.700 -0.583 0.000 0.788 144 N N -0.150 118.373 118.700 -0.296 0.000 2.084 144 N HA -0.151 4.590 4.740 0.000 0.000 0.190 144 N C 2.023 177.415 175.510 -0.197 0.000 1.030 144 N CA 1.032 53.957 53.050 -0.208 0.000 0.849 144 N CB -0.875 37.527 38.487 -0.142 0.000 1.012 144 N HN 0.190 nan 8.380 nan 0.000 0.423 145 R N 0.740 121.134 120.500 -0.177 0.000 2.062 145 R HA 0.024 4.364 4.340 0.000 0.000 0.231 145 R C 2.044 178.263 176.300 -0.135 0.000 1.136 145 R CA 1.319 57.361 56.100 -0.096 0.000 0.948 145 R CB -0.284 30.021 30.300 0.010 0.000 0.845 145 R HN 0.185 nan 8.270 nan 0.000 0.430 146 A N 1.506 124.085 122.820 -0.401 0.000 1.917 146 A HA -0.219 4.101 4.320 0.000 0.000 0.219 146 A C 2.000 179.417 177.584 -0.277 0.000 1.182 146 A CA 1.813 53.394 52.037 -0.760 0.000 0.633 146 A CB -0.397 17.689 19.000 -1.524 0.000 0.819 146 A HN 0.376 nan 8.150 nan 0.000 0.448 147 K N -0.757 119.523 120.400 -0.199 0.000 2.057 147 K HA -0.141 4.179 4.320 0.000 0.000 0.207 147 K C 2.317 178.900 176.600 -0.028 0.000 1.049 147 K CA 1.490 57.759 56.287 -0.030 0.000 0.931 147 K CB -0.221 32.246 32.500 -0.056 0.000 0.714 147 K HN 0.406 nan 8.250 nan 0.000 0.440 148 R N 0.590 121.023 120.500 -0.111 0.000 2.081 148 R HA -0.113 4.228 4.340 0.000 0.000 0.235 148 R C 2.349 178.652 176.300 0.005 0.000 1.131 148 R CA 1.321 57.300 56.100 -0.202 0.000 0.960 148 R CB -0.423 29.541 30.300 -0.559 0.000 0.856 148 R HN 0.025 nan 8.270 nan 0.000 0.436 149 V N 1.279 121.279 119.914 0.144 0.000 2.307 149 V HA -0.234 3.886 4.120 0.000 0.000 0.245 149 V C 2.260 178.479 176.094 0.208 0.000 1.045 149 V CA 1.717 64.153 62.300 0.226 0.000 1.024 149 V CB -0.392 31.709 31.823 0.463 0.000 0.651 149 V HN 0.265 nan 8.190 nan 0.000 0.449 150 I N 0.171 120.953 120.570 0.353 0.000 2.208 150 I HA -0.260 3.910 4.170 0.000 0.000 0.245 150 I C 2.544 178.824 176.117 0.272 0.000 1.097 150 I CA 1.955 63.508 61.300 0.422 0.000 1.363 150 I CB -0.692 37.509 38.000 0.335 0.000 1.051 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.126 114.514 114.554 0.143 0.000 2.833 151 T HA -0.153 4.197 4.350 0.000 0.000 0.269 151 T C 1.875 176.601 174.700 0.044 0.000 1.054 151 T CA 1.892 64.039 62.100 0.079 0.000 1.135 151 T CB -0.306 68.577 68.868 0.025 0.000 0.869 151 T HN 0.394 nan 8.240 nan 0.000 0.466 152 T N 1.541 116.113 114.554 0.030 0.000 2.777 152 T HA 0.004 4.354 4.350 0.000 0.000 0.266 152 T C 1.524 176.135 174.700 -0.148 0.000 1.040 152 T CA 0.850 62.902 62.100 -0.079 0.000 1.141 152 T CB -0.395 68.436 68.868 -0.062 0.000 0.868 152 T HN 0.251 nan 8.240 nan 0.000 0.444 153 F N 1.376 121.303 119.950 -0.039 0.000 2.186 153 F HA 0.122 4.649 4.527 0.001 0.000 0.299 153 F C 2.554 178.230 175.800 -0.207 0.000 1.090 153 F CA 0.508 58.442 58.000 -0.109 0.000 1.307 153 F CB -0.416 38.628 39.000 0.073 0.000 1.019 153 F HN -0.023 nan 8.300 nan 0.000 0.489 154 R N -0.279 120.311 120.500 0.150 0.000 2.066 154 R HA -0.143 4.197 4.340 0.000 0.000 0.232 154 R C 2.272 178.523 176.300 -0.081 0.000 1.131 154 R CA 2.074 58.233 56.100 0.097 0.000 0.955 154 R CB -0.458 29.921 30.300 0.130 0.000 0.851 154 R HN 0.407 nan 8.270 nan 0.000 0.432 155 T N -4.159 110.323 114.554 -0.119 0.000 3.044 155 T HA 0.136 4.486 4.350 0.000 0.000 0.255 155 T C 1.292 175.824 174.700 -0.281 0.000 1.073 155 T CA 0.718 62.722 62.100 -0.160 0.000 1.125 155 T CB 0.554 69.364 68.868 -0.097 0.000 0.908 155 T HN 0.404 nan 8.240 nan 0.000 0.480 156 G N 1.611 110.183 108.800 -0.380 0.000 2.160 156 G HA2 -0.207 3.753 3.960 0.000 0.000 0.251 156 G HA3 -0.207 3.753 3.960 0.000 0.000 0.251 156 G C 0.244 174.867 174.900 -0.461 0.000 1.008 156 G CA 0.871 45.697 45.100 -0.457 0.000 0.724 156 G HN 1.297 nan 8.290 nan 0.000 0.514 157 T N -4.635 109.667 114.554 -0.419 0.000 2.864 157 T HA 0.606 4.956 4.350 0.000 0.000 0.289 157 T C 0.470 174.920 174.700 -0.417 0.000 1.082 157 T CA -0.378 61.445 62.100 -0.463 0.000 1.009 157 T CB 1.262 70.007 68.868 -0.205 0.000 1.234 157 T HN 0.332 nan 8.240 nan 0.000 0.526 158 W N 0.067 121.372 121.300 0.008 0.000 3.316 158 W HA 0.232 4.892 4.660 0.000 0.000 0.327 158 W C 1.017 177.602 176.519 0.110 0.000 1.232 158 W CA -0.621 56.768 57.345 0.074 0.000 1.805 158 W CB 0.056 29.536 29.460 0.033 0.000 1.090 158 W HN 0.691 nan 8.180 nan 0.000 0.654 159 D N 1.373 121.899 120.400 0.209 0.000 2.170 159 D HA -0.279 4.361 4.640 0.000 0.000 0.193 159 D C 2.195 178.565 176.300 0.117 0.000 1.004 159 D CA 2.021 56.104 54.000 0.140 0.000 0.860 159 D CB -0.778 40.055 40.800 0.056 0.000 0.931 159 D HN 0.227 nan 8.370 nan 0.000 0.448 160 A N -0.571 122.301 122.820 0.087 0.000 2.125 160 A HA -0.165 4.155 4.320 0.000 0.000 0.219 160 A C 1.389 178.871 177.584 -0.170 0.000 1.156 160 A CA 0.987 52.978 52.037 -0.075 0.000 0.671 160 A CB -0.574 18.313 19.000 -0.189 0.000 0.794 160 A HN 0.328 nan 8.150 nan 0.000 0.459 161 Y N -1.313 119.036 120.300 0.081 0.000 2.445 161 Y HA 0.191 4.741 4.550 -0.000 0.000 0.247 161 Y C 1.869 177.790 175.900 0.035 0.000 1.129 161 Y CA 0.054 58.185 58.100 0.052 0.000 1.251 161 Y CB 0.451 38.944 38.460 0.056 0.000 1.176 161 Y HN 0.125 nan 8.280 nan 0.000 0.522 162 K N 0.714 121.227 120.400 0.188 0.000 2.504 162 K HA -0.028 4.293 4.320 0.000 0.000 0.195 162 K C 0.618 177.259 176.600 0.069 0.000 1.036 162 K CA 0.941 57.301 56.287 0.122 0.000 0.984 162 K CB -0.030 32.547 32.500 0.130 0.000 0.788 162 K HN 0.575 nan 8.250 nan 0.000 0.488 163 N N 0.089 118.820 118.700 0.052 0.000 2.407 163 N HA -0.003 4.737 4.740 0.000 0.000 0.182 163 N C 0.648 176.170 175.510 0.019 0.000 1.079 163 N CA -0.167 52.898 53.050 0.026 0.000 0.882 163 N CB 0.125 38.618 38.487 0.011 0.000 1.106 163 N HN -0.073 nan 8.380 nan 0.000 0.461 164 L N 0.000 121.239 121.223 0.026 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.855 54.840 0.024 0.000 0.813 164 L CB 0.000 42.087 42.059 0.046 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502