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 3ff7_1_B DATA FIRST_RESID 0 DATA SEQUENCE MDWVIPPISL PENXXGPFPK NLVQIKSNKD KEGKVFYSIT GQGADTPPVG DATA SEQUENCE VFIIERETGW LKVTEPLDRE RIATYTLFSH AVSSNGNAVE DPMEILITVT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.328 55.300 0.046 0.000 0.988 0 M CB 0.000 32.653 32.600 0.088 0.000 1.302 1 D N 3.356 123.719 120.400 -0.062 0.000 2.620 1 D HA 0.156 4.882 4.640 0.142 0.000 0.260 1 D C -0.947 175.314 176.300 -0.066 0.000 1.367 1 D CA 0.139 54.094 54.000 -0.076 0.000 0.805 1 D CB 0.406 41.130 40.800 -0.127 0.000 1.096 1 D HN 0.615 nan 8.370 nan 0.000 0.488 2 W N 1.240 122.541 121.300 0.002 0.000 2.190 2 W HA 0.234 4.974 4.660 0.133 0.000 0.330 2 W C 0.361 176.860 176.519 -0.033 0.000 1.299 2 W CA -0.271 57.069 57.345 -0.008 0.000 1.215 2 W CB 1.115 30.567 29.460 -0.014 0.000 1.147 2 W HN -0.298 nan 8.180 nan 0.000 0.563 3 V N 6.489 126.563 119.914 0.267 0.000 2.380 3 V HA 0.294 4.499 4.120 0.142 0.000 0.286 3 V C -0.327 175.798 176.094 0.053 0.000 1.015 3 V CA -0.827 61.533 62.300 0.100 0.000 0.834 3 V CB 0.681 32.521 31.823 0.029 0.000 1.009 3 V HN 0.230 nan 8.190 nan 0.000 0.428 4 I N 6.198 126.771 120.570 0.005 0.000 2.354 4 I HA 0.474 4.730 4.170 0.142 0.000 0.286 4 I C -2.032 174.040 176.117 -0.076 0.000 1.007 4 I CA -2.121 59.139 61.300 -0.067 0.000 1.167 4 I CB 1.289 39.221 38.000 -0.113 0.000 1.320 4 I HN 0.402 nan 8.210 nan 0.000 0.458 5 P HA 0.287 nan 4.420 nan 0.000 0.273 5 P C -2.465 174.794 177.300 -0.067 0.000 1.250 5 P CA -0.881 62.173 63.100 -0.077 0.000 0.793 5 P CB -0.243 31.400 31.700 -0.095 0.000 1.011 6 P HA 0.221 nan 4.420 nan 0.000 0.276 6 P C -0.834 176.447 177.300 -0.032 0.000 1.243 6 P CA 0.344 63.420 63.100 -0.039 0.000 0.768 6 P CB 0.430 32.116 31.700 -0.024 0.000 0.856 7 I N 2.101 122.646 120.570 -0.043 0.000 2.339 7 I HA 0.307 4.562 4.170 0.142 0.000 0.290 7 I C 0.510 176.620 176.117 -0.012 0.000 0.994 7 I CA -0.255 61.026 61.300 -0.032 0.000 1.191 7 I CB 1.565 39.522 38.000 -0.072 0.000 1.343 7 I HN 0.287 nan 8.210 nan 0.000 0.458 8 S N 6.886 122.595 115.700 0.015 0.000 2.571 8 S HA 0.614 5.169 4.470 0.142 0.000 0.284 8 S C -0.599 174.034 174.600 0.055 0.000 1.128 8 S CA -0.644 57.574 58.200 0.029 0.000 0.970 8 S CB 0.976 64.191 63.200 0.024 0.000 1.039 8 S HN 0.452 nan 8.310 nan 0.000 0.485 9 L N 6.027 127.295 121.223 0.075 0.000 2.461 9 L HA 0.297 4.723 4.340 0.142 0.000 0.272 9 L C -0.844 176.074 176.870 0.080 0.000 1.197 9 L CA -1.251 53.650 54.840 0.101 0.000 0.836 9 L CB 0.057 42.193 42.059 0.128 0.000 1.105 9 L HN 0.645 nan 8.230 nan 0.000 0.477 10 P HA 0.088 nan 4.420 nan 0.000 0.298 10 P C -0.324 177.011 177.300 0.059 0.000 1.404 10 P CA 0.401 63.536 63.100 0.059 0.000 0.795 10 P CB 0.336 32.066 31.700 0.049 0.000 1.842 11 E N -1.495 118.738 120.200 0.055 0.000 2.705 11 E HA 0.532 4.967 4.350 0.142 0.000 0.373 11 E C -0.329 176.303 176.600 0.053 0.000 1.071 11 E CA 0.157 56.589 56.400 0.054 0.000 0.790 11 E CB -0.756 28.965 29.700 0.036 0.000 1.478 11 E HN 0.947 nan 8.360 nan 0.000 0.391 16 P HA 0.645 nan 4.420 nan 0.000 0.274 16 P C -1.334 175.687 177.300 -0.465 0.000 1.246 16 P CA -0.253 62.671 63.100 -0.293 0.000 0.795 16 P CB 0.826 32.453 31.700 -0.122 0.000 1.006 17 F N 0.024 119.953 119.950 -0.035 0.000 2.458 17 F HA 0.396 5.011 4.527 0.146 0.000 0.330 17 F C -1.502 174.277 175.800 -0.035 0.000 1.082 17 F CA -2.018 55.959 58.000 -0.039 0.000 0.995 17 F CB -0.075 38.897 39.000 -0.046 0.000 1.170 17 F HN 0.173 nan 8.300 nan 0.000 0.478 18 P HA 0.151 nan 4.420 nan 0.000 0.269 18 P C -1.225 176.078 177.300 0.005 0.000 1.209 18 P CA -0.379 62.801 63.100 0.134 0.000 0.776 18 P CB 0.589 32.337 31.700 0.079 0.000 0.876 19 K N 1.998 122.418 120.400 0.033 0.000 2.323 19 K HA 0.277 4.682 4.320 0.142 0.000 0.259 19 K C -0.467 176.135 176.600 0.004 0.000 0.947 19 K CA -0.421 55.808 56.287 -0.097 0.000 0.819 19 K CB 0.526 32.902 32.500 -0.206 0.000 1.109 19 K HN 0.327 nan 8.250 nan 0.000 0.429 20 N N 4.172 122.838 118.700 -0.057 0.000 2.513 20 N HA 0.100 4.926 4.740 0.142 0.000 0.268 20 N C 0.202 175.792 175.510 0.133 0.000 1.180 20 N CA -0.099 52.958 53.050 0.011 0.000 0.948 20 N CB 0.738 39.060 38.487 -0.275 0.000 1.083 20 N HN 0.425 nan 8.380 nan 0.000 0.455 21 L N 1.910 123.286 121.223 0.256 0.000 2.471 21 L HA 0.295 4.721 4.340 0.142 0.000 0.186 21 L C 0.376 177.406 176.870 0.266 0.000 1.191 21 L CA 0.219 55.186 54.840 0.212 0.000 0.835 21 L CB -0.058 42.103 42.059 0.170 0.000 1.092 21 L HN 0.412 nan 8.230 nan 0.000 0.495 22 V N -2.986 117.070 119.914 0.236 0.000 3.188 22 V HA 0.421 4.626 4.120 0.142 0.000 0.305 22 V C -1.173 174.731 176.094 -0.317 0.000 1.232 22 V CA -0.850 61.472 62.300 0.037 0.000 1.043 22 V CB 1.863 33.644 31.823 -0.070 0.000 1.068 22 V HN 0.313 nan 8.190 nan 0.000 0.439 23 Q N 1.263 120.546 119.800 -0.861 0.000 2.340 23 Q HA 0.676 5.102 4.340 0.142 0.000 0.259 23 Q C -1.207 174.439 176.000 -0.590 0.000 0.964 23 Q CA -0.589 54.532 55.803 -1.137 0.000 0.900 23 Q CB 1.513 29.175 28.738 -1.793 0.000 1.228 23 Q HN 0.788 nan 8.270 nan 0.000 0.449 24 I N 3.922 124.208 120.570 -0.473 0.000 2.577 24 I HA 0.424 4.679 4.170 0.142 0.000 0.300 24 I C -0.328 175.532 176.117 -0.427 0.000 0.990 24 I CA -0.201 60.902 61.300 -0.328 0.000 1.283 24 I CB 1.330 39.183 38.000 -0.245 0.000 1.411 24 I HN 0.635 nan 8.210 nan 0.000 0.515 25 K N 2.503 122.804 120.400 -0.165 0.000 2.607 25 K HA 0.571 4.976 4.320 0.142 0.000 0.287 25 K C -1.545 175.110 176.600 0.090 0.000 0.996 25 K CA -0.818 55.393 56.287 -0.127 0.000 0.876 25 K CB 1.793 34.220 32.500 -0.122 0.000 1.496 25 K HN 0.422 nan 8.250 nan 0.000 0.415 26 S N 0.384 116.120 115.700 0.061 0.000 2.473 26 S HA 0.284 4.840 4.470 0.142 0.000 0.307 26 S C -0.183 174.355 174.600 -0.105 0.000 1.094 26 S CA -0.795 57.289 58.200 -0.194 0.000 1.070 26 S CB 0.867 63.781 63.200 -0.476 0.000 1.019 26 S HN 0.764 nan 8.310 nan 0.000 0.480 27 N N 2.695 121.332 118.700 -0.106 0.000 2.609 27 N HA -0.003 4.823 4.740 0.142 0.000 0.190 27 N C 1.194 176.652 175.510 -0.087 0.000 1.157 27 N CA 0.099 53.105 53.050 -0.073 0.000 0.918 27 N CB 0.118 38.572 38.487 -0.055 0.000 0.978 27 N HN 0.442 nan 8.380 nan 0.000 0.448 28 K N 1.196 121.519 120.400 -0.129 0.000 2.442 28 K HA -0.113 4.292 4.320 0.142 0.000 0.198 28 K C 0.874 177.411 176.600 -0.105 0.000 1.042 28 K CA 0.805 57.018 56.287 -0.123 0.000 0.958 28 K CB -0.191 32.209 32.500 -0.165 0.000 0.766 28 K HN 0.478 nan 8.250 nan 0.000 0.474 29 D N 0.322 120.664 120.400 -0.095 0.000 2.378 29 D HA -0.143 4.583 4.640 0.142 0.000 0.222 29 D C 1.127 177.387 176.300 -0.065 0.000 0.980 29 D CA 0.845 54.793 54.000 -0.086 0.000 0.907 29 D CB -0.095 40.674 40.800 -0.051 0.000 0.899 29 D HN 0.115 nan 8.370 nan 0.000 0.527 30 K N -0.136 120.230 120.400 -0.056 0.000 2.296 30 K HA 0.012 4.417 4.320 0.142 0.000 0.200 30 K C 1.541 178.116 176.600 -0.041 0.000 1.048 30 K CA 0.828 57.089 56.287 -0.042 0.000 0.966 30 K CB 0.188 32.666 32.500 -0.037 0.000 0.754 30 K HN 0.277 nan 8.250 nan 0.000 0.466 31 E N -0.519 119.652 120.200 -0.048 0.000 2.389 31 E HA 0.109 4.544 4.350 0.142 0.000 0.199 31 E C 0.553 177.129 176.600 -0.040 0.000 0.978 31 E CA -0.074 56.302 56.400 -0.040 0.000 0.912 31 E CB 1.079 30.754 29.700 -0.041 0.000 0.907 31 E HN 0.222 nan 8.360 nan 0.000 0.494 32 G N 0.494 109.261 108.800 -0.055 0.000 2.523 32 G HA2 0.151 4.196 3.960 0.142 0.000 0.291 32 G HA3 0.151 4.196 3.960 0.142 0.000 0.291 32 G C -1.506 173.337 174.900 -0.095 0.000 1.450 32 G CA -0.862 44.206 45.100 -0.053 0.000 0.790 32 G HN -0.191 nan 8.290 nan 0.000 0.496 33 K N 0.425 120.765 120.400 -0.101 0.000 2.412 33 K HA 0.422 4.828 4.320 0.142 0.000 0.281 33 K C -0.372 176.008 176.600 -0.367 0.000 1.027 33 K CA 0.032 56.177 56.287 -0.237 0.000 0.989 33 K CB 0.954 33.339 32.500 -0.191 0.000 0.935 33 K HN 0.255 nan 8.250 nan 0.000 0.475 34 V N 5.718 125.300 119.914 -0.553 0.000 2.628 34 V HA 0.464 4.670 4.120 0.142 0.000 0.306 34 V C -0.666 174.831 176.094 -0.996 0.000 1.045 34 V CA -0.824 61.111 62.300 -0.608 0.000 0.905 34 V CB 1.358 32.870 31.823 -0.519 0.000 0.997 34 V HN 0.516 nan 8.190 nan 0.000 0.436 35 F N 3.093 122.769 119.950 -0.456 0.000 2.482 35 F HA 0.666 5.281 4.527 0.146 0.000 0.331 35 F C -0.429 175.122 175.800 -0.415 0.000 1.115 35 F CA -0.648 57.153 58.000 -0.332 0.000 0.955 35 F CB 1.383 40.310 39.000 -0.123 0.000 1.136 35 F HN 0.335 nan 8.300 nan 0.000 0.452 36 Y N 0.903 121.349 120.300 0.242 0.000 2.457 36 Y HA 0.660 5.303 4.550 0.156 0.000 0.333 36 Y C 0.270 176.314 175.900 0.240 0.000 1.119 36 Y CA -0.799 57.446 58.100 0.242 0.000 1.143 36 Y CB 2.087 40.666 38.460 0.198 0.000 1.230 36 Y HN 0.598 nan 8.280 nan 0.000 0.469 37 S N 2.259 118.221 115.700 0.437 0.000 2.596 37 S HA 0.879 5.435 4.470 0.142 0.000 0.270 37 S C -1.320 173.508 174.600 0.380 0.000 1.155 37 S CA -0.941 57.457 58.200 0.329 0.000 0.827 37 S CB 1.475 64.815 63.200 0.233 0.000 1.130 37 S HN 0.700 nan 8.310 nan 0.000 0.467 38 I N -0.709 120.044 120.570 0.305 0.000 2.769 38 I HA 0.867 5.123 4.170 0.142 0.000 0.298 38 I C -0.589 175.700 176.117 0.288 0.000 1.128 38 I CA -0.812 60.669 61.300 0.302 0.000 1.031 38 I CB 2.245 40.346 38.000 0.170 0.000 1.235 38 I HN 0.904 nan 8.210 nan 0.000 0.423 39 T N 0.666 115.431 114.554 0.351 0.000 2.887 39 T HA 0.970 5.405 4.350 0.142 0.000 0.292 39 T C 0.017 174.914 174.700 0.327 0.000 1.087 39 T CA -0.416 61.862 62.100 0.297 0.000 1.009 39 T CB 1.570 70.615 68.868 0.295 0.000 1.203 39 T HN 2.072 nan 8.240 nan 0.000 0.518 40 G N 0.882 109.847 108.800 0.275 0.000 2.479 40 G HA2 0.161 4.207 3.960 0.142 0.000 0.686 40 G HA3 0.161 4.207 3.960 0.142 0.000 0.686 40 G C -1.164 173.872 174.900 0.227 0.000 1.295 40 G CA -0.670 44.604 45.100 0.290 0.000 0.922 40 G HN 1.086 nan 8.290 nan 0.000 0.582 41 Q N 0.097 120.027 119.800 0.217 0.000 2.274 41 Q HA 0.432 4.857 4.340 0.142 0.000 0.280 41 Q C 1.319 177.557 176.000 0.396 0.000 1.047 41 Q CA 0.704 56.647 55.803 0.233 0.000 0.907 41 Q CB 0.883 29.715 28.738 0.157 0.000 1.171 41 Q HN 2.581 nan 8.270 nan 0.000 0.381 42 G N 1.151 110.185 108.800 0.391 0.000 2.238 42 G HA2 -0.274 3.771 3.960 0.142 0.000 0.217 42 G HA3 -0.274 3.771 3.960 0.142 0.000 0.217 42 G C 0.453 175.539 174.900 0.310 0.000 0.996 42 G CA 0.220 45.590 45.100 0.451 0.000 0.632 42 G HN 0.864 nan 8.290 nan 0.000 0.503 43 A N 0.766 123.739 122.820 0.255 0.000 2.284 43 A HA 0.557 4.962 4.320 0.142 0.000 0.219 43 A C 1.650 179.322 177.584 0.146 0.000 2.353 43 A CA 1.561 53.718 52.037 0.200 0.000 1.164 43 A CB -0.239 18.880 19.000 0.198 0.000 1.293 43 A HN 0.641 nan 8.150 nan 0.000 0.586 44 D N 0.023 120.506 120.400 0.139 0.000 2.360 44 D HA 0.071 4.797 4.640 0.142 0.000 0.210 44 D C 0.562 176.917 176.300 0.091 0.000 1.047 44 D CA 1.078 55.139 54.000 0.101 0.000 0.854 44 D CB -0.376 40.476 40.800 0.087 0.000 0.936 44 D HN 0.411 nan 8.370 nan 0.000 0.514 45 T N -2.885 111.737 114.554 0.112 0.000 2.887 45 T HA 0.573 5.009 4.350 0.142 0.000 0.288 45 T C -3.066 171.696 174.700 0.104 0.000 1.021 45 T CA -2.319 59.838 62.100 0.095 0.000 1.000 45 T CB 2.085 71.011 68.868 0.096 0.000 1.034 45 T HN -0.342 nan 8.240 nan 0.000 0.467 46 P HA 0.127 nan 4.420 nan 0.000 0.260 46 P C -2.253 175.104 177.300 0.095 0.000 1.172 46 P CA -0.558 62.586 63.100 0.073 0.000 0.760 46 P CB -0.297 31.431 31.700 0.046 0.000 0.773 47 P HA 0.049 nan 4.420 nan 0.000 0.282 47 P C -0.518 176.849 177.300 0.112 0.000 1.262 47 P CA 0.125 63.289 63.100 0.107 0.000 0.773 47 P CB 0.559 32.332 31.700 0.122 0.000 0.879 48 V N 3.245 123.201 119.914 0.070 0.000 2.686 48 V HA 0.333 4.539 4.120 0.142 0.000 0.295 48 V C 1.751 177.865 176.094 0.034 0.000 1.055 48 V CA 1.136 63.474 62.300 0.064 0.000 1.050 48 V CB 0.165 32.017 31.823 0.048 0.000 0.984 48 V HN 0.997 nan 8.190 nan 0.000 0.482 49 G N 3.349 112.177 108.800 0.045 0.000 2.187 49 G HA2 -0.245 3.800 3.960 0.142 0.000 0.261 49 G HA3 -0.245 3.800 3.960 0.142 0.000 0.261 49 G C 0.624 175.483 174.900 -0.069 0.000 1.000 49 G CA 0.475 45.583 45.100 0.014 0.000 0.718 49 G HN 0.673 nan 8.290 nan 0.000 0.519 50 V N -1.290 118.541 119.914 -0.137 0.000 2.407 50 V HA 0.137 4.343 4.120 0.142 0.000 0.248 50 V C 1.233 176.947 176.094 -0.635 0.000 1.055 50 V CA 1.828 63.865 62.300 -0.438 0.000 1.049 50 V CB -0.408 31.038 31.823 -0.627 0.000 0.662 50 V HN 0.352 nan 8.190 nan 0.000 0.455 51 F N -0.327 119.573 119.950 -0.083 0.000 2.532 51 F HA 0.729 5.339 4.527 0.138 0.000 0.321 51 F C -0.120 175.684 175.800 0.007 0.000 1.089 51 F CA -1.212 56.757 58.000 -0.053 0.000 0.926 51 F CB 1.580 40.525 39.000 -0.090 0.000 1.168 51 F HN -0.078 nan 8.300 nan 0.000 0.459 52 I N 0.914 121.616 120.570 0.219 0.000 2.969 52 I HA 0.706 4.962 4.170 0.142 0.000 0.307 52 I C -1.769 174.456 176.117 0.181 0.000 1.149 52 I CA -0.980 60.422 61.300 0.170 0.000 1.008 52 I CB 2.791 40.864 38.000 0.123 0.000 1.232 52 I HN 0.642 nan 8.210 nan 0.000 0.435 53 I N 2.384 123.059 120.570 0.175 0.000 2.545 53 I HA 0.370 4.626 4.170 0.142 0.000 0.292 53 I C -0.328 175.910 176.117 0.202 0.000 1.040 53 I CA -0.440 60.969 61.300 0.183 0.000 1.068 53 I CB 2.158 40.262 38.000 0.173 0.000 1.251 53 I HN 0.746 nan 8.210 nan 0.000 0.424 54 E N 5.607 125.938 120.200 0.219 0.000 2.328 54 E HA -0.009 4.426 4.350 0.142 0.000 0.265 54 E C 0.897 177.656 176.600 0.265 0.000 1.057 54 E CA 0.016 56.551 56.400 0.226 0.000 0.916 54 E CB 0.965 30.817 29.700 0.253 0.000 0.993 54 E HN 0.441 nan 8.360 nan 0.000 0.446 55 R N 3.938 124.595 120.500 0.261 0.000 2.133 55 R HA -0.240 4.186 4.340 0.142 0.000 0.247 55 R C 1.075 177.580 176.300 0.342 0.000 1.151 55 R CA 2.082 58.373 56.100 0.318 0.000 0.971 55 R CB 0.154 30.624 30.300 0.284 0.000 0.866 55 R HN 0.571 nan 8.270 nan 0.000 0.447 56 E N -1.547 118.809 120.200 0.261 0.000 2.276 56 E HA -0.029 4.406 4.350 0.142 0.000 0.193 56 E C 1.580 178.299 176.600 0.198 0.000 0.983 56 E CA 1.284 57.775 56.400 0.152 0.000 0.861 56 E CB 0.464 30.228 29.700 0.106 0.000 0.817 56 E HN 0.598 nan 8.360 nan 0.000 0.485 57 T N -3.190 111.502 114.554 0.229 0.000 3.037 57 T HA 0.216 4.651 4.350 0.142 0.000 0.252 57 T C 1.664 176.358 174.700 -0.010 0.000 1.073 57 T CA 0.597 62.803 62.100 0.177 0.000 1.091 57 T CB 0.613 69.681 68.868 0.333 0.000 0.935 57 T HN 0.230 nan 8.240 nan 0.000 0.488 58 G N 0.521 109.323 108.800 0.003 0.000 2.159 58 G HA2 -0.227 3.819 3.960 0.142 0.000 0.256 58 G HA3 -0.227 3.819 3.960 0.142 0.000 0.256 58 G C -0.132 174.618 174.900 -0.250 0.000 0.977 58 G CA -0.233 44.627 45.100 -0.400 0.000 0.652 58 G HN 0.605 nan 8.290 nan 0.000 0.531 59 W N 0.199 121.472 121.300 -0.045 0.000 2.469 59 W HA 0.570 5.222 4.660 -0.013 0.000 0.321 59 W C 0.696 177.219 176.519 0.006 0.000 1.415 59 W CA -0.649 56.684 57.345 -0.021 0.000 1.308 59 W CB 0.489 29.952 29.460 0.004 0.000 1.368 59 W HN 0.237 nan 8.180 nan 0.000 0.546 60 L N 5.796 127.153 121.223 0.224 0.000 2.305 60 L HA 0.374 4.800 4.340 0.142 0.000 0.281 60 L C -0.535 176.490 176.870 0.257 0.000 1.085 60 L CA -0.138 54.809 54.840 0.178 0.000 0.813 60 L CB 0.270 42.361 42.059 0.054 0.000 1.157 60 L HN 0.316 nan 8.230 nan 0.000 0.436 61 K N 3.525 124.072 120.400 0.244 0.000 2.426 61 K HA 0.633 5.038 4.320 0.142 0.000 0.251 61 K C -1.601 175.142 176.600 0.238 0.000 0.941 61 K CA -0.825 55.595 56.287 0.222 0.000 0.808 61 K CB 2.536 35.132 32.500 0.160 0.000 1.265 61 K HN 0.390 nan 8.250 nan 0.000 0.432 62 V N 2.150 122.180 119.914 0.192 0.000 2.427 62 V HA 0.258 4.464 4.120 0.142 0.000 0.286 62 V C 0.661 176.814 176.094 0.098 0.000 1.034 62 V CA 0.018 62.329 62.300 0.017 0.000 0.893 62 V CB 1.420 33.266 31.823 0.038 0.000 0.982 62 V HN 1.001 nan 8.190 nan 0.000 0.452 63 T N 2.209 116.705 114.554 -0.097 0.000 3.060 63 T HA 0.344 4.779 4.350 0.142 0.000 0.249 63 T C 0.187 174.710 174.700 -0.296 0.000 1.079 63 T CA 0.540 62.613 62.100 -0.045 0.000 1.013 63 T CB -0.243 68.577 68.868 -0.081 0.000 0.975 63 T HN 0.893 nan 8.240 nan 0.000 0.518 64 E N 0.218 119.995 120.200 -0.705 0.000 2.423 64 E HA 0.485 4.921 4.350 0.142 0.000 0.280 64 E C -3.304 172.561 176.600 -1.224 0.000 1.030 64 E CA -2.720 53.022 56.400 -1.096 0.000 0.812 64 E CB 0.612 30.003 29.700 -0.514 0.000 1.313 64 E HN -0.077 nan 8.360 nan 0.000 0.456 65 P HA 0.018 nan 4.420 nan 0.000 0.268 65 P C 0.499 177.635 177.300 -0.273 0.000 1.204 65 P CA -0.041 62.785 63.100 -0.456 0.000 0.768 65 P CB 0.865 32.441 31.700 -0.207 0.000 0.842 66 L N 2.068 123.210 121.223 -0.136 0.000 2.551 66 L HA -0.125 4.301 4.340 0.142 0.000 0.228 66 L C 1.783 178.638 176.870 -0.025 0.000 1.153 66 L CA 1.205 56.001 54.840 -0.073 0.000 0.851 66 L CB -0.884 41.177 42.059 0.002 0.000 0.959 66 L HN 0.422 nan 8.230 nan 0.000 0.451 67 D N -0.693 119.689 120.400 -0.031 0.000 2.348 67 D HA -0.172 4.553 4.640 0.142 0.000 0.216 67 D C 2.017 178.302 176.300 -0.026 0.000 0.970 67 D CA 0.542 54.535 54.000 -0.013 0.000 0.889 67 D CB 0.023 40.819 40.800 -0.008 0.000 0.912 67 D HN 0.181 nan 8.370 nan 0.000 0.524 68 R N -0.130 120.336 120.500 -0.056 0.000 2.275 68 R HA 0.112 4.537 4.340 0.142 0.000 0.199 68 R C 0.179 176.461 176.300 -0.031 0.000 0.989 68 R CA 0.486 56.551 56.100 -0.058 0.000 1.016 68 R CB 0.128 30.366 30.300 -0.102 0.000 0.918 68 R HN 0.292 nan 8.270 nan 0.000 0.473 69 E N 0.310 120.506 120.200 -0.007 0.000 2.264 69 E HA 0.275 4.710 4.350 0.142 0.000 0.260 69 E C 0.349 176.970 176.600 0.036 0.000 0.961 69 E CA -0.542 55.879 56.400 0.035 0.000 0.834 69 E CB 1.248 31.015 29.700 0.112 0.000 1.230 69 E HN 0.001 nan 8.360 nan 0.000 0.412 70 R N 0.648 121.163 120.500 0.025 0.000 2.600 70 R HA 0.338 4.764 4.340 0.142 0.000 0.392 70 R C 0.549 176.830 176.300 -0.033 0.000 1.032 70 R CA -0.026 56.074 56.100 0.000 0.000 1.139 70 R CB 0.105 30.401 30.300 -0.007 0.000 1.400 70 R HN 0.444 nan 8.270 nan 0.000 0.566 71 I N -3.091 117.433 120.570 -0.077 0.000 2.498 71 I HA 0.568 4.824 4.170 0.142 0.000 0.301 71 I C 1.077 177.087 176.117 -0.179 0.000 0.984 71 I CA -0.746 60.447 61.300 -0.178 0.000 1.204 71 I CB 1.919 39.725 38.000 -0.323 0.000 1.362 71 I HN -0.188 nan 8.210 nan 0.000 0.471 72 A N 3.870 126.605 122.820 -0.141 0.000 1.929 72 A HA 0.088 4.494 4.320 0.142 0.000 0.216 72 A C 1.186 178.722 177.584 -0.080 0.000 1.176 72 A CA 1.801 53.790 52.037 -0.079 0.000 0.628 72 A CB -0.685 18.282 19.000 -0.055 0.000 0.816 72 A HN 0.927 nan 8.150 nan 0.000 0.444 73 T N -4.861 109.590 114.554 -0.172 0.000 2.883 73 T HA 0.626 5.062 4.350 0.142 0.000 0.301 73 T C -1.247 173.290 174.700 -0.272 0.000 1.158 73 T CA -0.611 61.425 62.100 -0.108 0.000 1.007 73 T CB 1.267 70.099 68.868 -0.061 0.000 1.186 73 T HN 0.095 nan 8.240 nan 0.000 0.499 74 Y N 0.156 120.451 120.300 -0.008 0.000 2.350 74 Y HA 0.542 5.179 4.550 0.146 0.000 0.338 74 Y C 0.403 176.238 175.900 -0.109 0.000 0.961 74 Y CA -0.761 57.332 58.100 -0.011 0.000 1.100 74 Y CB 2.422 40.898 38.460 0.026 0.000 1.179 74 Y HN 0.712 nan 8.280 nan 0.000 0.454 75 T N 5.826 120.390 114.554 0.016 0.000 2.781 75 T HA 0.512 4.948 4.350 0.142 0.000 0.305 75 T C -0.144 174.451 174.700 -0.174 0.000 1.001 75 T CA -0.457 61.561 62.100 -0.136 0.000 0.950 75 T CB -0.190 68.605 68.868 -0.122 0.000 0.955 75 T HN 0.359 nan 8.240 nan 0.000 0.471 76 L N 2.766 123.806 121.223 -0.305 0.000 2.358 76 L HA 0.713 5.138 4.340 0.142 0.000 0.268 76 L C -0.795 175.747 176.870 -0.547 0.000 1.032 76 L CA -1.075 53.620 54.840 -0.242 0.000 0.805 76 L CB 1.160 43.081 42.059 -0.230 0.000 1.253 76 L HN 0.498 nan 8.230 nan 0.000 0.452 77 F N -0.302 119.589 119.950 -0.098 0.000 2.536 77 F HA 0.320 4.934 4.527 0.145 0.000 0.322 77 F C 0.144 175.765 175.800 -0.298 0.000 1.144 77 F CA -0.645 57.226 58.000 -0.214 0.000 0.924 77 F CB 2.145 41.060 39.000 -0.141 0.000 1.181 77 F HN 0.347 nan 8.300 nan 0.000 0.438 78 S N 2.675 118.173 115.700 -0.337 0.000 2.578 78 S HA 0.613 5.168 4.470 0.142 0.000 0.283 78 S C -0.970 173.473 174.600 -0.261 0.000 1.195 78 S CA -0.668 57.370 58.200 -0.270 0.000 1.050 78 S CB 1.098 63.993 63.200 -0.509 0.000 1.012 78 S HN 0.626 nan 8.310 nan 0.000 0.511 79 H N 0.228 119.533 119.070 0.391 0.000 2.690 79 H HA 0.728 5.370 4.556 0.143 0.000 0.368 79 H C -0.759 174.892 175.328 0.538 0.000 1.150 79 H CA -0.809 55.522 56.048 0.472 0.000 1.174 79 H CB 2.116 32.037 29.762 0.264 0.000 1.684 79 H HN 0.930 nan 8.280 nan 0.000 0.538 80 A N 2.303 125.389 122.820 0.445 0.000 2.375 80 A HA 0.578 4.984 4.320 0.142 0.000 0.295 80 A C -0.492 177.099 177.584 0.011 0.000 1.066 80 A CA -0.596 51.485 52.037 0.074 0.000 0.722 80 A CB 0.954 19.800 19.000 -0.257 0.000 1.206 80 A HN 0.465 nan 8.150 nan 0.000 0.435 81 V N 0.295 120.208 119.914 -0.002 0.000 3.160 81 V HA 0.953 5.159 4.120 0.142 0.000 0.310 81 V C 0.122 176.285 176.094 0.115 0.000 1.181 81 V CA -0.167 62.160 62.300 0.044 0.000 1.047 81 V CB 1.439 33.300 31.823 0.063 0.000 1.068 81 V HN 1.360 nan 8.190 nan 0.000 0.441 82 S N 0.660 116.424 115.700 0.106 0.000 2.735 82 S HA 0.430 4.985 4.470 0.142 0.000 0.285 82 S C 1.188 175.901 174.600 0.188 0.000 1.141 82 S CA 0.151 58.464 58.200 0.188 0.000 1.003 82 S CB 1.016 64.260 63.200 0.074 0.000 1.107 82 S HN 1.039 nan 8.310 nan 0.000 0.550 83 S N 2.084 117.919 115.700 0.226 0.000 2.372 83 S HA -0.245 4.311 4.470 0.142 0.000 0.227 83 S C 1.779 176.303 174.600 -0.127 0.000 1.044 83 S CA 2.009 60.185 58.200 -0.040 0.000 1.050 83 S CB -1.208 62.028 63.200 0.060 0.000 0.901 83 S HN 0.909 nan 8.310 nan 0.000 0.447 84 N N 0.518 119.191 118.700 -0.045 0.000 2.573 84 N HA 0.079 4.904 4.740 0.142 0.000 0.187 84 N C 1.188 176.663 175.510 -0.058 0.000 1.107 84 N CA 0.640 53.659 53.050 -0.051 0.000 0.918 84 N CB -0.114 38.359 38.487 -0.023 0.000 0.966 84 N HN 0.501 nan 8.380 nan 0.000 0.448 85 G N 0.257 109.020 108.800 -0.062 0.000 2.175 85 G HA2 -0.245 3.800 3.960 0.142 0.000 0.244 85 G HA3 -0.245 3.800 3.960 0.142 0.000 0.244 85 G C -0.494 174.398 174.900 -0.014 0.000 0.982 85 G CA -0.350 44.720 45.100 -0.050 0.000 0.641 85 G HN 0.386 nan 8.290 nan 0.000 0.527 86 N N 1.433 120.131 118.700 -0.005 0.000 2.497 86 N HA 0.529 5.354 4.740 0.142 0.000 0.268 86 N C 0.611 176.131 175.510 0.016 0.000 1.171 86 N CA 0.730 53.783 53.050 0.005 0.000 0.948 86 N CB 1.308 39.796 38.487 0.001 0.000 1.069 86 N HN 0.755 nan 8.380 nan 0.000 0.460 87 A N 1.437 124.274 122.820 0.028 0.000 2.477 87 A HA 0.193 4.599 4.320 0.142 0.000 0.246 87 A C 1.273 178.861 177.584 0.006 0.000 1.078 87 A CA -0.464 51.597 52.037 0.041 0.000 0.770 87 A CB 0.072 19.119 19.000 0.080 0.000 1.011 87 A HN 0.604 nan 8.150 nan 0.000 0.494 88 V N -1.185 118.710 119.914 -0.032 0.000 3.483 88 V HA 0.391 4.596 4.120 0.142 0.000 0.301 88 V C 0.119 176.138 176.094 -0.124 0.000 1.389 88 V CA 0.167 62.419 62.300 -0.080 0.000 1.101 88 V CB -0.916 30.836 31.823 -0.119 0.000 0.971 88 V HN 0.725 nan 8.190 nan 0.000 0.434 89 E N -0.066 120.086 120.200 -0.080 0.000 2.423 89 E HA 0.391 4.827 4.350 0.142 0.000 0.280 89 E C -1.640 175.041 176.600 0.135 0.000 1.030 89 E CA -0.635 55.725 56.400 -0.067 0.000 0.812 89 E CB 1.924 31.392 29.700 -0.385 0.000 1.313 89 E HN 0.239 nan 8.360 nan 0.000 0.456 90 D N 1.393 121.924 120.400 0.218 0.000 2.283 90 D HA 0.335 5.060 4.640 0.142 0.000 0.248 90 D C -2.253 174.273 176.300 0.377 0.000 1.072 90 D CA -1.378 52.763 54.000 0.235 0.000 0.929 90 D CB 0.759 41.666 40.800 0.177 0.000 1.182 90 D HN -0.054 nan 8.370 nan 0.000 0.433 91 P HA 0.059 nan 4.420 nan 0.000 0.268 91 P C -0.367 176.949 177.300 0.026 0.000 1.205 91 P CA -0.157 62.986 63.100 0.071 0.000 0.771 91 P CB 0.454 32.108 31.700 -0.077 0.000 0.858 92 M N 2.427 121.834 119.600 -0.323 0.000 2.205 92 M HA 0.262 4.827 4.480 0.142 0.000 0.344 92 M C -0.261 175.790 176.300 -0.414 0.000 1.085 92 M CA -0.737 54.261 55.300 -0.503 0.000 1.001 92 M CB 0.940 32.771 32.600 -1.281 0.000 1.626 92 M HN 0.207 nan 8.290 nan 0.000 0.442 93 E N 4.587 124.590 120.200 -0.328 0.000 2.316 93 E HA 0.393 4.828 4.350 0.142 0.000 0.275 93 E C -1.386 174.909 176.600 -0.508 0.000 1.029 93 E CA -0.050 55.971 56.400 -0.631 0.000 0.871 93 E CB 0.588 29.996 29.700 -0.486 0.000 1.022 93 E HN 0.778 nan 8.360 nan 0.000 0.418 94 I N 5.957 126.196 120.570 -0.551 0.000 2.439 94 I HA 0.176 4.432 4.170 0.142 0.000 0.283 94 I C -0.934 174.981 176.117 -0.337 0.000 1.023 94 I CA -0.940 60.124 61.300 -0.392 0.000 1.100 94 I CB 1.347 39.118 38.000 -0.380 0.000 1.238 94 I HN 0.463 nan 8.210 nan 0.000 0.445 95 L N 8.393 129.467 121.223 -0.249 0.000 2.265 95 L HA 0.546 4.972 4.340 0.142 0.000 0.288 95 L C -0.675 176.116 176.870 -0.131 0.000 1.058 95 L CA 0.220 54.955 54.840 -0.174 0.000 0.809 95 L CB 0.623 42.603 42.059 -0.132 0.000 1.179 95 L HN 0.401 nan 8.230 nan 0.000 0.429 96 I N 4.703 125.221 120.570 -0.087 0.000 2.389 96 I HA 0.312 4.568 4.170 0.142 0.000 0.288 96 I C -0.270 175.896 176.117 0.082 0.000 0.999 96 I CA -0.403 60.873 61.300 -0.039 0.000 1.129 96 I CB 1.722 39.638 38.000 -0.139 0.000 1.288 96 I HN 0.544 nan 8.210 nan 0.000 0.444 97 T N 5.542 120.130 114.554 0.057 0.000 2.795 97 T HA 0.392 4.827 4.350 0.142 0.000 0.282 97 T C 0.016 174.780 174.700 0.106 0.000 0.980 97 T CA -0.466 61.675 62.100 0.068 0.000 1.012 97 T CB 1.841 70.723 68.868 0.024 0.000 0.936 97 T HN 0.148 nan 8.240 nan 0.000 0.457 98 V N 4.332 124.320 119.914 0.124 0.000 2.498 98 V HA 0.470 4.675 4.120 0.142 0.000 0.279 98 V C 1.012 177.152 176.094 0.075 0.000 1.048 98 V CA -0.571 61.807 62.300 0.131 0.000 0.967 98 V CB 1.124 33.041 31.823 0.155 0.000 0.988 98 V HN 1.135 nan 8.190 nan 0.000 0.473 99 T N 0.000 114.595 114.554 0.068 0.000 3.816 99 T HA 0.000 4.435 4.350 0.142 0.000 0.228 99 T CA 0.000 62.127 62.100 0.045 0.000 1.349 99 T CB 0.000 68.891 68.868 0.038 0.000 0.612 99 T HN 0.000 nan 8.240 nan 0.000 0.658