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 2x4j_1_A DATA FIRST_RESID 16 DATA SEQUENCE FFTNKIGCNV SSPLKHVDIV GEIVEEAVYN FLIDAGDKMc VGNKIGVWKV DATA SEQUENCE SXXXXXXXXX XXXRKSLYAK VPKGIGVTVY LANGRVQGRL IDIGVYEVLV DATA SEQUENCE EEVGDIIYIH KDLVYALcWP K 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 16 F HA 0.000 nan 4.527 nan 0.000 0.279 16 F C 0.000 175.592 175.800 -0.347 0.000 0.967 16 F CA 0.000 57.850 58.000 -0.250 0.000 1.383 16 F CB 0.000 38.756 39.000 -0.407 0.000 1.145 17 F N 1.602 121.473 119.950 -0.132 0.000 2.615 17 F HA 0.076 4.584 4.527 -0.031 0.000 0.297 17 F C 2.152 177.780 175.800 -0.286 0.000 1.124 17 F CA 1.663 59.468 58.000 -0.326 0.000 1.451 17 F CB -0.918 37.906 39.000 -0.293 0.000 1.103 17 F HN -0.084 nan 8.300 nan 0.000 0.569 18 T N 0.713 115.240 114.554 -0.045 0.000 2.620 18 T HA -0.274 4.058 4.350 -0.029 0.000 0.267 18 T C 1.370 176.010 174.700 -0.101 0.000 1.044 18 T CA 1.969 64.036 62.100 -0.056 0.000 1.161 18 T CB -0.545 68.291 68.868 -0.054 0.000 0.862 18 T HN 0.286 nan 8.240 nan 0.000 0.438 19 N N 0.178 118.775 118.700 -0.170 0.000 2.453 19 N HA 0.097 4.820 4.740 -0.029 0.000 0.270 19 N C 0.162 175.544 175.510 -0.213 0.000 1.195 19 N CA -0.266 52.686 53.050 -0.163 0.000 0.902 19 N CB 0.409 38.807 38.487 -0.148 0.000 1.186 19 N HN 0.125 nan 8.380 nan 0.000 0.510 20 K N 0.405 120.669 120.400 -0.227 0.000 2.438 20 K HA 0.321 4.623 4.320 -0.029 0.000 0.205 20 K C 0.363 176.882 176.600 -0.134 0.000 1.033 20 K CA -0.410 55.736 56.287 -0.236 0.000 1.089 20 K CB 1.019 33.304 32.500 -0.358 0.000 0.857 20 K HN 0.306 nan 8.250 nan 0.000 0.522 21 I N 1.292 121.802 120.570 -0.100 0.000 2.668 21 I HA -0.091 4.062 4.170 -0.029 0.000 0.285 21 I C 1.280 177.360 176.117 -0.062 0.000 1.168 21 I CA 1.149 62.410 61.300 -0.066 0.000 1.424 21 I CB 0.067 38.036 38.000 -0.051 0.000 1.377 21 I HN 0.508 nan 8.210 nan 0.000 0.560 22 G N 4.503 113.273 108.800 -0.050 0.000 2.213 22 G HA2 -0.222 3.721 3.960 -0.029 0.000 0.226 22 G HA3 -0.222 3.721 3.960 -0.029 0.000 0.226 22 G C 0.318 175.194 174.900 -0.041 0.000 0.992 22 G CA -0.349 44.726 45.100 -0.042 0.000 0.632 22 G HN 0.604 nan 8.290 nan 0.000 0.511 23 C N 1.757 121.025 119.300 -0.053 0.000 2.662 23 C HA 0.400 4.843 4.460 -0.029 0.000 0.420 23 C C 1.172 176.151 174.990 -0.018 0.000 1.314 23 C CA -0.305 58.687 59.018 -0.044 0.000 1.963 23 C CB -0.491 27.207 27.740 -0.070 0.000 2.686 23 C HN 0.583 nan 8.230 nan 0.000 0.609 24 N N 0.210 118.910 118.700 -0.000 0.000 2.508 24 N HA 0.444 5.167 4.740 -0.029 0.000 0.264 24 N C -0.711 174.830 175.510 0.051 0.000 1.216 24 N CA -0.188 52.875 53.050 0.020 0.000 0.943 24 N CB 0.842 39.343 38.487 0.024 0.000 1.113 24 N HN 0.512 nan 8.380 nan 0.000 0.447 25 V N 0.970 120.928 119.914 0.074 0.000 2.932 25 V HA 0.633 4.736 4.120 -0.029 0.000 0.307 25 V C -1.147 175.062 176.094 0.191 0.000 1.147 25 V CA -0.307 62.081 62.300 0.147 0.000 0.951 25 V CB 2.016 33.910 31.823 0.119 0.000 1.031 25 V HN 0.869 nan 8.190 nan 0.000 0.426 26 S N 3.341 119.219 115.700 0.297 0.000 2.588 26 S HA 0.656 5.108 4.470 -0.029 0.000 0.275 26 S C -0.675 174.179 174.600 0.423 0.000 1.130 26 S CA -0.425 57.947 58.200 0.286 0.000 0.855 26 S CB 1.711 65.001 63.200 0.149 0.000 1.116 26 S HN 1.334 nan 8.310 nan 0.000 0.472 27 S N 2.041 117.914 115.700 0.288 0.000 2.465 27 S HA 0.472 4.924 4.470 -0.029 0.000 0.279 27 S C -1.694 172.907 174.600 0.002 0.000 1.201 27 S CA -1.679 56.561 58.200 0.067 0.000 1.053 27 S CB 0.407 63.556 63.200 -0.085 0.000 0.953 27 S HN 0.633 nan 8.310 nan 0.000 0.488 28 P HA 0.138 nan 4.420 nan 0.000 0.245 28 P C -0.382 176.873 177.300 -0.075 0.000 1.212 28 P CA -0.084 62.998 63.100 -0.031 0.000 0.774 28 P CB -0.062 31.629 31.700 -0.015 0.000 0.999 29 L N 0.696 121.833 121.223 -0.143 0.000 2.360 29 L HA 0.114 4.436 4.340 -0.029 0.000 0.276 29 L C 1.768 178.561 176.870 -0.129 0.000 1.121 29 L CA 0.379 55.123 54.840 -0.161 0.000 0.845 29 L CB 0.190 42.062 42.059 -0.312 0.000 1.143 29 L HN -0.282 nan 8.230 nan 0.000 0.452 30 K N 2.304 122.694 120.400 -0.017 0.000 2.103 30 K HA -0.175 4.127 4.320 -0.029 0.000 0.207 30 K C 1.728 178.352 176.600 0.039 0.000 1.048 30 K CA 1.525 57.824 56.287 0.020 0.000 0.930 30 K CB -0.396 32.139 32.500 0.058 0.000 0.716 30 K HN 0.812 nan 8.250 nan 0.000 0.444 31 H N -0.906 118.178 119.070 0.022 0.000 2.547 31 H HA 0.114 4.667 4.556 -0.005 0.000 0.266 31 H C -0.312 175.087 175.328 0.117 0.000 0.988 31 H CA 0.048 56.142 56.048 0.077 0.000 1.147 31 H CB -0.091 29.724 29.762 0.090 0.000 1.365 31 H HN -0.228 nan 8.280 nan 0.000 0.589 32 V N 4.612 124.241 119.914 -0.475 0.000 2.277 32 V HA 0.030 4.133 4.120 -0.029 0.000 0.269 32 V C -0.268 175.595 176.094 -0.385 0.000 1.036 32 V CA -0.731 61.203 62.300 -0.610 0.000 0.821 32 V CB 1.011 32.475 31.823 -0.598 0.000 1.052 32 V HN 0.397 nan 8.190 nan 0.000 0.462 33 D N 5.619 125.854 120.400 -0.275 0.000 2.563 33 D HA 0.271 4.894 4.640 -0.029 0.000 0.222 33 D C -0.286 175.945 176.300 -0.115 0.000 1.145 33 D CA -0.075 53.865 54.000 -0.100 0.000 1.001 33 D CB 0.887 41.698 40.800 0.018 0.000 1.049 33 D HN 0.401 nan 8.370 nan 0.000 0.515 34 I N 0.855 121.355 120.570 -0.116 0.000 2.447 34 I HA 0.299 4.451 4.170 -0.029 0.000 0.287 34 I C -0.895 175.242 176.117 0.034 0.000 1.023 34 I CA -1.082 60.192 61.300 -0.043 0.000 1.083 34 I CB 2.350 40.340 38.000 -0.017 0.000 1.245 34 I HN -0.022 nan 8.210 nan 0.000 0.434 35 V N 5.096 125.023 119.914 0.022 0.000 2.567 35 V HA 0.888 4.990 4.120 -0.029 0.000 0.298 35 V C 0.099 176.201 176.094 0.013 0.000 1.047 35 V CA -0.303 62.020 62.300 0.038 0.000 0.880 35 V CB 1.400 33.238 31.823 0.025 0.000 1.009 35 V HN 0.995 nan 8.190 nan 0.000 0.429 36 G N 3.548 112.358 108.800 0.017 0.000 2.578 36 G HA2 0.650 4.593 3.960 -0.029 0.000 0.302 36 G HA3 0.650 4.593 3.960 -0.029 0.000 0.302 36 G C -1.655 173.242 174.900 -0.005 0.000 1.243 36 G CA -0.290 44.802 45.100 -0.013 0.000 0.843 36 G HN 0.700 nan 8.290 nan 0.000 0.486 37 E N -0.602 119.583 120.200 -0.024 0.000 2.266 37 E HA 0.565 4.897 4.350 -0.029 0.000 0.268 37 E C -0.856 175.731 176.600 -0.021 0.000 0.879 37 E CA -0.835 55.554 56.400 -0.019 0.000 0.762 37 E CB 2.039 31.724 29.700 -0.025 0.000 1.199 37 E HN 0.369 nan 8.360 nan 0.000 0.422 38 I N 5.022 125.582 120.570 -0.016 0.000 2.452 38 I HA 0.032 4.184 4.170 -0.029 0.000 0.287 38 I C 1.216 177.322 176.117 -0.018 0.000 1.079 38 I CA -0.186 61.111 61.300 -0.006 0.000 1.387 38 I CB 1.012 38.983 38.000 -0.048 0.000 1.404 38 I HN 0.544 nan 8.210 nan 0.000 0.522 39 V N 1.926 121.832 119.914 -0.014 0.000 2.922 39 V HA 0.318 4.421 4.120 -0.029 0.000 0.242 39 V C 0.570 176.655 176.094 -0.014 0.000 1.094 39 V CA 0.502 62.790 62.300 -0.020 0.000 1.106 39 V CB -0.352 31.456 31.823 -0.027 0.000 0.799 39 V HN 0.745 nan 8.190 nan 0.000 0.474 40 E N 0.046 120.244 120.200 -0.004 0.000 2.413 40 E HA 0.598 4.931 4.350 -0.029 0.000 0.277 40 E C -1.340 175.267 176.600 0.012 0.000 0.958 40 E CA -0.607 55.791 56.400 -0.003 0.000 0.779 40 E CB 2.653 32.350 29.700 -0.005 0.000 1.278 40 E HN 0.299 nan 8.360 nan 0.000 0.456 41 E N 1.004 121.207 120.200 0.005 0.000 2.331 41 E HA 0.667 4.999 4.350 -0.029 0.000 0.275 41 E C -1.932 174.670 176.600 0.003 0.000 0.895 41 E CA -0.611 55.801 56.400 0.020 0.000 0.753 41 E CB 2.186 31.893 29.700 0.012 0.000 1.216 41 E HN 0.610 nan 8.360 nan 0.000 0.434 42 A N 2.748 125.569 122.820 0.001 0.000 2.435 42 A HA 0.538 4.841 4.320 -0.029 0.000 0.296 42 A C 0.872 178.437 177.584 -0.031 0.000 1.147 42 A CA -0.337 51.692 52.037 -0.014 0.000 0.775 42 A CB 0.972 19.964 19.000 -0.014 0.000 1.340 42 A HN 0.360 nan 8.150 nan 0.000 0.427 43 V N -0.541 119.317 119.914 -0.094 0.000 2.282 43 V HA -0.261 3.842 4.120 -0.029 0.000 0.249 43 V C 1.766 177.700 176.094 -0.267 0.000 1.057 43 V CA 2.380 64.532 62.300 -0.247 0.000 1.032 43 V CB -0.998 30.558 31.823 -0.446 0.000 0.645 43 V HN 0.845 nan 8.190 nan 0.000 0.447 44 Y N 0.493 120.819 120.300 0.043 0.000 2.478 44 Y HA 0.253 4.785 4.550 -0.030 0.000 0.261 44 Y C 0.847 176.758 175.900 0.019 0.000 1.127 44 Y CA -0.264 57.870 58.100 0.057 0.000 1.288 44 Y CB -0.039 38.457 38.460 0.060 0.000 1.084 44 Y HN 0.681 nan 8.280 nan 0.000 0.530 45 N N -0.535 118.206 118.700 0.068 0.000 3.227 45 N HA 0.401 5.123 4.740 -0.029 0.000 0.241 45 N C -1.361 174.078 175.510 -0.119 0.000 1.480 45 N CA -1.046 51.937 53.050 -0.111 0.000 0.886 45 N CB 0.968 39.270 38.487 -0.309 0.000 1.406 45 N HN -0.082 nan 8.380 nan 0.000 0.514 46 F N -2.351 117.368 119.950 -0.385 0.000 2.643 46 F HA 0.797 5.306 4.527 -0.030 0.000 0.314 46 F C -1.651 173.943 175.800 -0.344 0.000 1.096 46 F CA -1.338 56.432 58.000 -0.383 0.000 0.953 46 F CB 1.124 39.794 39.000 -0.551 0.000 1.345 46 F HN 0.489 nan 8.300 nan 0.000 0.468 47 L N 3.008 124.164 121.223 -0.112 0.000 2.296 47 L HA 0.651 4.974 4.340 -0.029 0.000 0.286 47 L C -1.025 175.775 176.870 -0.117 0.000 1.023 47 L CA -0.667 54.076 54.840 -0.162 0.000 0.812 47 L CB 1.193 43.215 42.059 -0.063 0.000 1.223 47 L HN 0.642 nan 8.230 nan 0.000 0.421 48 I N 4.232 124.669 120.570 -0.222 0.000 2.378 48 I HA 0.289 4.442 4.170 -0.029 0.000 0.291 48 I C -0.636 175.364 176.117 -0.194 0.000 0.992 48 I CA -0.618 60.579 61.300 -0.173 0.000 1.154 48 I CB 1.645 39.508 38.000 -0.228 0.000 1.315 48 I HN 0.511 nan 8.210 nan 0.000 0.448 49 D N 6.006 126.327 120.400 -0.133 0.000 2.347 49 D HA 0.353 4.976 4.640 -0.029 0.000 0.235 49 D C 0.169 176.398 176.300 -0.118 0.000 1.149 49 D CA -0.175 53.741 54.000 -0.140 0.000 0.850 49 D CB 1.821 42.566 40.800 -0.092 0.000 1.061 49 D HN 0.663 nan 8.370 nan 0.000 0.487 50 A N 2.755 125.488 122.820 -0.146 0.000 2.545 50 A HA 0.563 4.865 4.320 -0.029 0.000 0.277 50 A C 1.345 178.879 177.584 -0.084 0.000 1.301 50 A CA 0.538 52.514 52.037 -0.102 0.000 0.935 50 A CB -0.066 18.871 19.000 -0.105 0.000 1.093 50 A HN 0.807 nan 8.150 nan 0.000 0.519 51 G N 1.314 110.063 108.800 -0.084 0.000 5.219 51 G HA2 -0.385 3.557 3.960 -0.029 0.000 0.267 51 G HA3 -0.385 3.557 3.960 -0.029 0.000 0.267 51 G C 0.778 175.640 174.900 -0.063 0.000 1.495 51 G CA 0.776 45.841 45.100 -0.059 0.000 0.988 51 G HN 0.846 nan 8.290 nan 0.000 0.707 52 D N 1.765 122.129 120.400 -0.060 0.000 2.349 52 D HA 0.246 4.869 4.640 -0.029 0.000 0.214 52 D C 0.808 177.055 176.300 -0.089 0.000 1.063 52 D CA 1.287 55.255 54.000 -0.053 0.000 0.847 52 D CB 0.046 40.830 40.800 -0.027 0.000 0.933 52 D HN 0.979 nan 8.370 nan 0.000 0.513 53 K N -1.110 119.200 120.400 -0.150 0.000 2.556 53 K HA 0.472 4.775 4.320 -0.029 0.000 0.274 53 K C -1.104 175.245 176.600 -0.419 0.000 0.966 53 K CA -0.919 55.208 56.287 -0.267 0.000 0.865 53 K CB 1.641 34.037 32.500 -0.173 0.000 1.444 53 K HN -0.233 nan 8.250 nan 0.000 0.433 54 M N 1.132 120.239 119.600 -0.822 0.000 2.644 54 M HA 0.521 4.984 4.480 -0.029 0.000 0.316 54 M C -0.876 174.789 176.300 -1.058 0.000 1.200 54 M CA -0.651 54.068 55.300 -0.968 0.000 0.944 54 M CB 1.416 33.241 32.600 -1.292 0.000 1.691 54 M HN 0.809 nan 8.290 nan 0.000 0.471 55 c N 0.704 118.904 118.600 -0.667 0.000 2.783 55 c HA 0.684 5.236 4.570 -0.029 0.000 0.312 55 c C -0.141 173.803 174.090 -0.244 0.000 1.182 55 c CA -0.935 55.188 56.329 -0.344 0.000 1.432 55 c CB 1.949 44.335 42.510 -0.206 0.000 1.933 55 c HN 0.646 nan 8.230 nan 0.000 0.473 56 V N 2.631 122.529 119.914 -0.026 0.000 2.385 56 V HA 0.602 4.704 4.120 -0.029 0.000 0.269 56 V C 0.823 176.655 176.094 -0.438 0.000 1.043 56 V CA 0.259 62.397 62.300 -0.271 0.000 0.906 56 V CB 1.062 32.708 31.823 -0.295 0.000 0.995 56 V HN 1.081 nan 8.190 nan 0.000 0.467 57 G N 3.440 111.672 108.800 -0.948 0.000 2.332 57 G HA2 0.270 4.213 3.960 -0.029 0.000 0.310 57 G HA3 0.270 4.213 3.960 -0.029 0.000 0.310 57 G C -0.237 174.166 174.900 -0.827 0.000 1.123 57 G CA -0.498 43.946 45.100 -1.094 0.000 0.873 57 G HN 0.571 nan 8.290 nan 0.000 0.460 58 N N 1.384 120.013 118.700 -0.118 0.000 2.520 58 N HA 0.068 4.791 4.740 -0.029 0.000 0.273 58 N C 1.309 177.029 175.510 0.350 0.000 1.155 58 N CA -0.512 52.607 53.050 0.115 0.000 0.967 58 N CB 1.179 39.831 38.487 0.276 0.000 1.092 58 N HN 0.303 nan 8.380 nan 0.000 0.457 59 K N 2.505 123.086 120.400 0.302 0.000 2.280 59 K HA 0.011 4.313 4.320 -0.029 0.000 0.202 59 K C 0.326 177.211 176.600 0.475 0.000 1.047 59 K CA 0.719 57.265 56.287 0.430 0.000 0.942 59 K CB -0.049 32.662 32.500 0.352 0.000 0.739 59 K HN 0.594 nan 8.250 nan 0.000 0.457 60 I N 1.529 122.336 120.570 0.396 0.000 2.260 60 I HA 0.132 4.284 4.170 -0.029 0.000 0.297 60 I C 0.589 176.945 176.117 0.397 0.000 1.143 60 I CA -0.308 61.193 61.300 0.336 0.000 1.271 60 I CB 0.474 38.632 38.000 0.263 0.000 1.461 60 I HN 0.009 nan 8.210 nan 0.000 0.530 61 G N 4.015 113.051 108.800 0.393 0.000 2.451 61 G HA2 0.481 4.423 3.960 -0.029 0.000 0.292 61 G HA3 0.481 4.423 3.960 -0.029 0.000 0.292 61 G C -1.752 173.211 174.900 0.105 0.000 1.427 61 G CA -0.518 44.783 45.100 0.335 0.000 0.792 61 G HN 0.041 nan 8.290 nan 0.000 0.498 62 V N 0.399 120.185 119.914 -0.214 0.000 2.357 62 V HA 0.674 4.777 4.120 -0.029 0.000 0.284 62 V C -1.063 174.824 176.094 -0.345 0.000 1.018 62 V CA -0.230 61.945 62.300 -0.208 0.000 0.841 62 V CB 0.833 32.505 31.823 -0.251 0.000 0.991 62 V HN 0.646 nan 8.190 nan 0.000 0.437 63 W N 3.424 124.871 121.300 0.246 0.000 2.915 63 W HA 0.569 5.218 4.660 -0.017 0.000 0.337 63 W C -0.143 176.471 176.519 0.158 0.000 1.102 63 W CA -0.775 56.736 57.345 0.276 0.000 1.224 63 W CB 2.043 31.774 29.460 0.452 0.000 1.416 63 W HN 0.281 nan 8.180 nan 0.000 0.503 64 K N 2.827 123.471 120.400 0.407 0.000 2.185 64 K HA 0.599 4.902 4.320 -0.029 0.000 0.269 64 K C -0.938 175.817 176.600 0.257 0.000 0.987 64 K CA -0.551 55.881 56.287 0.242 0.000 0.865 64 K CB 1.325 33.922 32.500 0.161 0.000 1.090 64 K HN 0.456 nan 8.250 nan 0.000 0.450 65 V N 0.923 120.959 119.914 0.203 0.000 2.555 65 V HA 0.758 4.860 4.120 -0.029 0.000 0.302 65 V C -0.611 175.544 176.094 0.102 0.000 1.038 65 V CA -0.338 62.061 62.300 0.165 0.000 0.887 65 V CB 1.326 33.256 31.823 0.180 0.000 0.991 65 V HN 0.911 nan 8.190 nan 0.000 0.434 80 K N 1.411 121.831 120.400 0.033 0.000 2.062 80 K HA 0.117 4.420 4.320 -0.029 0.000 0.205 80 K C 0.452 177.148 176.600 0.161 0.000 1.051 80 K CA 1.522 57.858 56.287 0.082 0.000 0.941 80 K CB 0.220 32.818 32.500 0.162 0.000 0.719 80 K HN 0.110 nan 8.250 nan 0.000 0.440 81 S N -1.019 114.745 115.700 0.107 0.000 2.556 81 S HA 0.360 4.813 4.470 -0.029 0.000 0.271 81 S C -0.456 174.140 174.600 -0.007 0.000 1.135 81 S CA -0.797 57.445 58.200 0.069 0.000 0.858 81 S CB 1.174 64.456 63.200 0.136 0.000 1.114 81 S HN 0.109 nan 8.310 nan 0.000 0.468 82 L N 3.323 124.482 121.223 -0.108 0.000 2.769 82 L HA 0.328 4.650 4.340 -0.029 0.000 0.240 82 L C 0.508 177.329 176.870 -0.082 0.000 1.163 82 L CA -0.007 54.778 54.840 -0.091 0.000 0.962 82 L CB -0.160 41.831 42.059 -0.114 0.000 1.258 82 L HN 0.725 nan 8.230 nan 0.000 0.513 83 Y N 0.286 120.568 120.300 -0.030 0.000 2.497 83 Y HA -0.133 4.399 4.550 -0.031 0.000 0.292 83 Y C 2.437 178.263 175.900 -0.124 0.000 1.137 83 Y CA 0.574 58.626 58.100 -0.080 0.000 1.285 83 Y CB -0.497 37.911 38.460 -0.087 0.000 0.991 83 Y HN 0.233 nan 8.280 nan 0.000 0.556 84 A N -0.176 122.676 122.820 0.053 0.000 2.178 84 A HA -0.143 4.159 4.320 -0.029 0.000 0.218 84 A C 2.137 179.684 177.584 -0.062 0.000 1.157 84 A CA 1.135 53.162 52.037 -0.017 0.000 0.689 84 A CB -0.300 18.695 19.000 -0.008 0.000 0.787 84 A HN 0.119 nan 8.150 nan 0.000 0.465 85 K N -0.196 120.172 120.400 -0.054 0.000 2.366 85 K HA 0.087 4.389 4.320 -0.029 0.000 0.198 85 K C 0.320 176.698 176.600 -0.368 0.000 1.044 85 K CA 0.231 56.480 56.287 -0.064 0.000 0.973 85 K CB -0.457 32.123 32.500 0.132 0.000 0.767 85 K HN 0.336 nan 8.250 nan 0.000 0.475 86 V N 4.113 123.678 119.914 -0.581 0.000 2.488 86 V HA 0.120 4.223 4.120 -0.029 0.000 0.277 86 V C -2.286 173.393 176.094 -0.691 0.000 1.046 86 V CA -1.777 59.808 62.300 -1.192 0.000 0.986 86 V CB 0.741 32.088 31.823 -0.794 0.000 0.989 86 V HN 0.009 nan 8.190 nan 0.000 0.475 87 P HA 0.227 nan 4.420 nan 0.000 0.276 87 P C -0.313 176.830 177.300 -0.262 0.000 1.243 87 P CA -0.287 62.600 63.100 -0.353 0.000 0.768 87 P CB 0.432 31.977 31.700 -0.259 0.000 0.856 88 K N 1.932 122.225 120.400 -0.178 0.000 2.350 88 K HA 0.342 4.644 4.320 -0.029 0.000 0.279 88 K C 1.247 177.792 176.600 -0.092 0.000 1.027 88 K CA 0.716 56.924 56.287 -0.131 0.000 0.969 88 K CB 0.141 32.578 32.500 -0.105 0.000 0.954 88 K HN 0.777 nan 8.250 nan 0.000 0.474 89 G N 2.753 111.507 108.800 -0.075 0.000 2.213 89 G HA2 -0.262 3.680 3.960 -0.029 0.000 0.236 89 G HA3 -0.262 3.680 3.960 -0.029 0.000 0.236 89 G C 0.161 175.040 174.900 -0.035 0.000 0.991 89 G CA -0.185 44.886 45.100 -0.048 0.000 0.629 89 G HN 0.591 nan 8.290 nan 0.000 0.517 90 I N 1.884 122.427 120.570 -0.046 0.000 2.764 90 I HA 0.583 4.736 4.170 -0.029 0.000 0.294 90 I C 1.201 177.322 176.117 0.007 0.000 1.045 90 I CA -0.023 61.270 61.300 -0.011 0.000 1.340 90 I CB 1.008 39.001 38.000 -0.012 0.000 1.436 90 I HN 0.172 nan 8.210 nan 0.000 0.567 91 G N 6.230 115.051 108.800 0.036 0.000 2.358 91 G HA2 0.468 4.410 3.960 -0.029 0.000 0.273 91 G HA3 0.468 4.410 3.960 -0.029 0.000 0.273 91 G C -0.543 174.403 174.900 0.076 0.000 1.215 91 G CA -0.279 44.845 45.100 0.040 0.000 0.910 91 G HN 0.607 nan 8.290 nan 0.000 0.467 92 V N 0.383 120.332 119.914 0.058 0.000 3.103 92 V HA 0.905 5.008 4.120 -0.029 0.000 0.318 92 V C -0.056 176.059 176.094 0.035 0.000 1.114 92 V CA -0.966 61.393 62.300 0.097 0.000 1.020 92 V CB 2.048 33.920 31.823 0.083 0.000 1.085 92 V HN 0.519 nan 8.190 nan 0.000 0.446 93 T N 1.712 116.279 114.554 0.023 0.000 2.815 93 T HA 0.567 4.900 4.350 -0.029 0.000 0.289 93 T C -0.582 174.011 174.700 -0.177 0.000 1.000 93 T CA -0.273 61.740 62.100 -0.144 0.000 0.958 93 T CB 1.263 69.979 68.868 -0.253 0.000 0.944 93 T HN 0.682 nan 8.240 nan 0.000 0.442 94 V N 4.782 124.594 119.914 -0.170 0.000 2.364 94 V HA 0.349 4.452 4.120 -0.029 0.000 0.272 94 V C -0.824 175.209 176.094 -0.102 0.000 1.036 94 V CA -0.762 61.508 62.300 -0.051 0.000 0.880 94 V CB 0.048 31.867 31.823 -0.006 0.000 0.991 94 V HN 0.769 nan 8.190 nan 0.000 0.460 95 Y N 5.347 125.744 120.300 0.162 0.000 2.308 95 Y HA 0.612 5.140 4.550 -0.037 0.000 0.329 95 Y C 0.364 176.433 175.900 0.283 0.000 1.111 95 Y CA -0.360 57.878 58.100 0.230 0.000 1.179 95 Y CB 1.134 39.742 38.460 0.248 0.000 1.201 95 Y HN 0.448 nan 8.280 nan 0.000 0.483 96 L N 1.424 122.892 121.223 0.409 0.000 2.298 96 L HA 0.601 4.923 4.340 -0.029 0.000 0.268 96 L C 1.250 178.282 176.870 0.269 0.000 1.010 96 L CA -0.994 54.015 54.840 0.282 0.000 0.812 96 L CB 1.105 43.258 42.059 0.157 0.000 1.331 96 L HN 0.697 nan 8.230 nan 0.000 0.450 97 A N 0.258 123.137 122.820 0.098 0.000 1.972 97 A HA -0.125 4.178 4.320 -0.029 0.000 0.219 97 A C 1.204 178.810 177.584 0.037 0.000 1.169 97 A CA 1.866 53.898 52.037 -0.008 0.000 0.635 97 A CB -0.695 18.267 19.000 -0.063 0.000 0.810 97 A HN 0.910 nan 8.150 nan 0.000 0.446 98 N N -1.922 116.760 118.700 -0.031 0.000 2.241 98 N HA 0.440 5.162 4.740 -0.029 0.000 0.238 98 N C 0.207 175.543 175.510 -0.291 0.000 1.244 98 N CA 0.320 53.256 53.050 -0.189 0.000 0.880 98 N CB 1.312 39.738 38.487 -0.102 0.000 1.179 98 N HN 0.510 nan 8.380 nan 0.000 0.513 99 G N 0.781 109.450 108.800 -0.219 0.000 2.356 99 G HA2 0.338 4.280 3.960 -0.029 0.000 0.281 99 G HA3 0.338 4.280 3.960 -0.029 0.000 0.281 99 G C -1.918 173.052 174.900 0.116 0.000 1.246 99 G CA -0.956 44.069 45.100 -0.126 0.000 0.889 99 G HN 0.205 nan 8.290 nan 0.000 0.486 100 R N -1.726 118.812 120.500 0.064 0.000 2.710 100 R HA 0.769 5.092 4.340 -0.029 0.000 0.270 100 R C -2.077 174.205 176.300 -0.029 0.000 1.021 100 R CA -0.840 55.269 56.100 0.014 0.000 0.889 100 R CB 1.873 32.135 30.300 -0.063 0.000 1.243 100 R HN 0.648 nan 8.270 nan 0.000 0.464 101 V N 1.980 121.857 119.914 -0.062 0.000 2.531 101 V HA 0.396 4.498 4.120 -0.029 0.000 0.301 101 V C -0.747 175.306 176.094 -0.069 0.000 1.034 101 V CA -0.604 61.670 62.300 -0.042 0.000 0.865 101 V CB 1.690 33.502 31.823 -0.020 0.000 0.995 101 V HN 0.707 nan 8.190 nan 0.000 0.424 102 Q N 2.457 122.228 119.800 -0.048 0.000 2.337 102 Q HA 0.799 5.122 4.340 -0.029 0.000 0.270 102 Q C 0.048 176.035 176.000 -0.021 0.000 1.043 102 Q CA -0.428 55.348 55.803 -0.044 0.000 0.794 102 Q CB 2.753 31.468 28.738 -0.039 0.000 1.281 102 Q HN 1.001 nan 8.270 nan 0.000 0.446 103 G N 1.173 109.964 108.800 -0.015 0.000 2.341 103 G HA2 0.218 4.160 3.960 -0.029 0.000 0.299 103 G HA3 0.218 4.160 3.960 -0.029 0.000 0.299 103 G C -1.806 173.089 174.900 -0.008 0.000 1.274 103 G CA -0.995 44.099 45.100 -0.009 0.000 0.853 103 G HN 0.471 nan 8.290 nan 0.000 0.493 104 R N 0.142 120.635 120.500 -0.011 0.000 2.267 104 R HA 0.450 4.773 4.340 -0.029 0.000 0.319 104 R C -0.356 175.925 176.300 -0.031 0.000 1.067 104 R CA -0.608 55.483 56.100 -0.016 0.000 0.936 104 R CB 0.669 30.961 30.300 -0.014 0.000 1.006 104 R HN 0.470 nan 8.270 nan 0.000 0.452 105 L N 6.282 127.479 121.223 -0.044 0.000 2.477 105 L HA 0.071 4.394 4.340 -0.029 0.000 0.272 105 L C 0.579 177.406 176.870 -0.071 0.000 1.157 105 L CA 0.716 55.514 54.840 -0.071 0.000 0.889 105 L CB 0.582 42.578 42.059 -0.106 0.000 1.158 105 L HN 0.809 nan 8.230 nan 0.000 0.473 106 I N 2.379 122.909 120.570 -0.067 0.000 2.429 106 I HA 0.180 4.332 4.170 -0.029 0.000 0.247 106 I C 0.123 176.195 176.117 -0.074 0.000 1.099 106 I CA 0.513 61.778 61.300 -0.059 0.000 1.422 106 I CB 0.082 38.058 38.000 -0.039 0.000 1.112 106 I HN 0.653 nan 8.210 nan 0.000 0.430 107 D N -1.011 119.332 120.400 -0.094 0.000 2.683 107 D HA 0.458 5.080 4.640 -0.029 0.000 0.246 107 D C -1.479 174.728 176.300 -0.155 0.000 1.238 107 D CA -0.411 53.524 54.000 -0.108 0.000 0.759 107 D CB 1.918 42.670 40.800 -0.080 0.000 1.349 107 D HN -0.110 nan 8.370 nan 0.000 0.426 108 I N 1.799 122.262 120.570 -0.178 0.000 2.439 108 I HA 0.596 4.749 4.170 -0.029 0.000 0.285 108 I C 0.897 176.894 176.117 -0.201 0.000 1.021 108 I CA -0.601 60.547 61.300 -0.253 0.000 1.091 108 I CB 1.811 39.603 38.000 -0.347 0.000 1.242 108 I HN 0.362 nan 8.210 nan 0.000 0.439 109 G N 3.968 112.647 108.800 -0.202 0.000 2.606 109 G HA2 0.415 4.357 3.960 -0.029 0.000 0.262 109 G HA3 0.415 4.357 3.960 -0.029 0.000 0.262 109 G C 0.900 175.661 174.900 -0.232 0.000 1.394 109 G CA -0.353 44.645 45.100 -0.169 0.000 1.044 109 G HN 0.300 nan 8.290 nan 0.000 0.553 110 V N -0.718 119.027 119.914 -0.282 0.000 2.295 110 V HA -0.127 3.976 4.120 -0.029 0.000 0.246 110 V C 1.995 177.730 176.094 -0.598 0.000 1.049 110 V CA 1.596 63.606 62.300 -0.484 0.000 1.024 110 V CB -0.688 30.721 31.823 -0.690 0.000 0.648 110 V HN 0.595 nan 8.190 nan 0.000 0.447 111 Y N -0.351 119.838 120.300 -0.185 0.000 2.444 111 Y HA 0.329 4.861 4.550 -0.030 0.000 0.249 111 Y C 0.919 176.519 175.900 -0.500 0.000 1.134 111 Y CA -0.594 57.310 58.100 -0.326 0.000 1.261 111 Y CB 0.405 38.721 38.460 -0.239 0.000 1.143 111 Y HN 0.381 nan 8.280 nan 0.000 0.523 112 E N -0.344 119.684 120.200 -0.287 0.000 2.390 112 E HA 0.501 4.834 4.350 -0.029 0.000 0.277 112 E C -1.745 174.622 176.600 -0.389 0.000 0.939 112 E CA -0.832 55.313 56.400 -0.425 0.000 0.769 112 E CB 2.170 31.608 29.700 -0.436 0.000 1.251 112 E HN -0.161 nan 8.360 nan 0.000 0.450 113 V N 2.264 121.927 119.914 -0.418 0.000 2.459 113 V HA 0.430 4.532 4.120 -0.029 0.000 0.295 113 V C -0.095 175.857 176.094 -0.237 0.000 1.029 113 V CA -0.769 61.334 62.300 -0.328 0.000 0.874 113 V CB 1.308 32.942 31.823 -0.314 0.000 0.985 113 V HN 0.548 nan 8.190 nan 0.000 0.438 114 L N 5.426 126.557 121.223 -0.153 0.000 2.325 114 L HA 0.705 5.028 4.340 -0.029 0.000 0.281 114 L C -0.797 176.035 176.870 -0.063 0.000 1.004 114 L CA -0.652 54.147 54.840 -0.069 0.000 0.823 114 L CB 1.825 43.869 42.059 -0.025 0.000 1.236 114 L HN 0.334 nan 8.230 nan 0.000 0.415 115 V N 2.270 122.161 119.914 -0.038 0.000 2.604 115 V HA 0.284 4.386 4.120 -0.029 0.000 0.305 115 V C -0.152 175.934 176.094 -0.014 0.000 1.043 115 V CA -0.691 61.589 62.300 -0.033 0.000 0.888 115 V CB 2.361 34.164 31.823 -0.033 0.000 0.995 115 V HN 0.728 nan 8.190 nan 0.000 0.429 116 E N 2.879 123.070 120.200 -0.015 0.000 2.194 116 E HA 0.391 4.724 4.350 -0.029 0.000 0.284 116 E C -0.976 175.621 176.600 -0.005 0.000 1.035 116 E CA -0.335 56.060 56.400 -0.007 0.000 0.836 116 E CB 0.939 30.634 29.700 -0.009 0.000 1.070 116 E HN 0.679 nan 8.360 nan 0.000 0.401 117 E N 3.144 123.343 120.200 -0.000 0.000 2.199 117 E HA 0.291 4.623 4.350 -0.029 0.000 0.265 117 E C -0.277 176.324 176.600 0.002 0.000 0.882 117 E CA -0.576 55.824 56.400 0.000 0.000 0.759 117 E CB 1.827 31.528 29.700 0.001 0.000 1.148 117 E HN 0.463 nan 8.360 nan 0.000 0.412 118 V N 2.210 122.125 119.914 0.001 0.000 0.691 118 V HA -0.335 3.768 4.120 -0.029 0.000 0.092 118 V C 1.187 177.281 176.094 0.000 0.000 0.770 118 V CA 1.939 64.239 62.300 0.001 0.000 3.097 118 V CB -0.896 30.928 31.823 0.002 0.000 0.182 118 V HN 0.948 nan 8.190 nan 0.000 0.067 119 G N 0.669 109.470 108.800 0.001 0.000 3.523 119 G HA2 0.422 4.365 3.960 -0.029 0.000 0.270 119 G HA3 0.422 4.365 3.960 -0.029 0.000 0.270 119 G C -0.344 174.556 174.900 0.001 0.000 1.134 119 G CA 0.478 45.578 45.100 -0.000 0.000 0.825 119 G HN 0.686 nan 8.290 nan 0.000 0.534 120 D N 0.274 120.676 120.400 0.003 0.000 2.252 120 D HA 0.361 4.984 4.640 -0.029 0.000 0.245 120 D C -0.130 176.176 176.300 0.010 0.000 1.009 120 D CA -0.405 53.599 54.000 0.006 0.000 0.870 120 D CB 2.436 43.240 40.800 0.007 0.000 1.251 120 D HN -0.029 nan 8.370 nan 0.000 0.460 121 I N 2.082 122.661 120.570 0.015 0.000 2.337 121 I HA 0.093 4.245 4.170 -0.029 0.000 0.291 121 I C 0.059 176.203 176.117 0.045 0.000 1.046 121 I CA -0.385 60.931 61.300 0.026 0.000 1.324 121 I CB 0.548 38.566 38.000 0.031 0.000 1.409 121 I HN 0.054 nan 8.210 nan 0.000 0.494 122 I N 7.652 128.248 120.570 0.044 0.000 2.304 122 I HA 0.134 4.287 4.170 -0.029 0.000 0.291 122 I C -0.264 175.913 176.117 0.099 0.000 1.018 122 I CA -0.544 60.797 61.300 0.068 0.000 1.260 122 I CB 0.502 38.524 38.000 0.037 0.000 1.390 122 I HN 0.478 nan 8.210 nan 0.000 0.475 123 Y N 7.939 128.237 120.300 -0.004 0.000 2.313 123 Y HA 0.624 5.156 4.550 -0.031 0.000 0.332 123 Y C -0.726 175.183 175.900 0.015 0.000 1.071 123 Y CA -0.364 57.735 58.100 -0.001 0.000 1.169 123 Y CB 1.094 39.558 38.460 0.007 0.000 1.192 123 Y HN 0.446 nan 8.280 nan 0.000 0.487 124 I N 6.025 126.320 120.570 -0.459 0.000 2.478 124 I HA 0.182 4.335 4.170 -0.029 0.000 0.287 124 I C -0.748 175.047 176.117 -0.537 0.000 1.042 124 I CA -0.672 60.440 61.300 -0.313 0.000 1.067 124 I CB 1.564 39.491 38.000 -0.121 0.000 1.233 124 I HN 0.709 nan 8.210 nan 0.000 0.431 125 H N 5.251 124.047 119.070 -0.456 0.000 2.897 125 H HA 0.113 4.651 4.556 -0.030 0.000 0.347 125 H C 0.996 176.245 175.328 -0.132 0.000 1.068 125 H CA 0.597 56.477 56.048 -0.280 0.000 1.426 125 H CB 1.091 30.839 29.762 -0.023 0.000 1.410 125 H HN 0.512 nan 8.280 nan 0.000 0.597 126 K N 2.476 122.691 120.400 -0.309 0.000 2.113 126 K HA -0.174 4.128 4.320 -0.029 0.000 0.208 126 K C 1.046 177.753 176.600 0.179 0.000 1.047 126 K CA 1.736 57.978 56.287 -0.074 0.000 0.928 126 K CB 0.111 32.534 32.500 -0.128 0.000 0.716 126 K HN 0.694 nan 8.250 nan 0.000 0.446 127 D N 0.541 121.199 120.400 0.430 0.000 2.310 127 D HA -0.093 4.529 4.640 -0.029 0.000 0.212 127 D C 1.477 177.915 176.300 0.230 0.000 0.965 127 D CA 0.861 55.052 54.000 0.318 0.000 0.879 127 D CB 0.107 41.069 40.800 0.271 0.000 0.921 127 D HN 0.206 nan 8.370 nan 0.000 0.510 128 L N 0.041 121.394 121.223 0.216 0.000 2.585 128 L HA 0.099 4.422 4.340 -0.029 0.000 0.226 128 L C 0.355 177.338 176.870 0.187 0.000 1.113 128 L CA 0.032 54.969 54.840 0.161 0.000 0.876 128 L CB 0.546 42.679 42.059 0.124 0.000 1.072 128 L HN -0.216 nan 8.230 nan 0.000 0.468 129 V N 0.755 120.785 119.914 0.194 0.000 2.352 129 V HA -0.092 4.011 4.120 -0.029 0.000 0.253 129 V C 1.030 177.311 176.094 0.311 0.000 1.083 129 V CA -0.017 62.417 62.300 0.223 0.000 0.993 129 V CB -0.149 31.778 31.823 0.174 0.000 1.111 129 V HN 0.238 nan 8.190 nan 0.000 0.490 130 Y N 5.132 125.545 120.300 0.187 0.000 2.200 130 Y HA 0.272 4.809 4.550 -0.021 0.000 0.290 130 Y C 0.950 177.016 175.900 0.277 0.000 1.137 130 Y CA 0.809 59.017 58.100 0.180 0.000 1.163 130 Y CB 0.277 38.795 38.460 0.097 0.000 0.988 130 Y HN 0.586 nan 8.280 nan 0.000 0.518 131 A N -0.230 122.662 122.820 0.120 0.000 2.604 131 A HA 0.565 4.868 4.320 -0.029 0.000 0.295 131 A C -2.191 175.559 177.584 0.276 0.000 1.067 131 A CA -0.654 51.436 52.037 0.089 0.000 0.683 131 A CB 0.848 19.825 19.000 -0.038 0.000 1.281 131 A HN 0.263 nan 8.150 nan 0.000 0.407 132 L N 1.476 122.854 121.223 0.258 0.000 2.404 132 L HA 0.647 4.970 4.340 -0.029 0.000 0.272 132 L C -1.276 175.819 176.870 0.375 0.000 0.980 132 L CA -0.339 54.689 54.840 0.313 0.000 0.836 132 L CB 1.048 43.322 42.059 0.357 0.000 1.238 132 L HN 0.837 nan 8.230 nan 0.000 0.408 133 c N 3.220 122.022 118.600 0.336 0.000 2.454 133 c HA 0.783 5.335 4.570 -0.029 0.000 0.336 133 c C -0.872 173.442 174.090 0.373 0.000 1.189 133 c CA -0.600 55.878 56.329 0.248 0.000 1.877 133 c CB 1.017 43.638 42.510 0.185 0.000 2.348 133 c HN 0.940 nan 8.230 nan 0.000 0.508 134 W N 1.488 122.811 121.300 0.038 0.000 3.107 134 W HA 0.676 5.317 4.660 -0.031 0.000 0.331 134 W C -3.087 173.445 176.519 0.022 0.000 1.204 134 W CA -2.283 55.076 57.345 0.024 0.000 1.184 134 W CB -0.016 29.453 29.460 0.014 0.000 1.421 134 W HN 0.363 nan 8.180 nan 0.000 0.544 135 P HA 0.151 nan 4.420 nan 0.000 0.275 135 P C -0.344 176.990 177.300 0.057 0.000 1.227 135 P CA -0.063 63.053 63.100 0.026 0.000 0.781 135 P CB 1.294 33.036 31.700 0.070 0.000 0.906 136 K N 0.000 120.380 120.400 -0.033 0.000 2.780 136 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 136 K CA 0.000 56.303 56.287 0.027 0.000 0.838 136 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543