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 2ht9_1_A DATA FIRST_RESID 12 DATA SEQUENCE LATAPVNQIQ ETISDNcVVI FSKTSCSYCT MAKKLFHDMN VNYKVVELDL DATA SEQUENCE LEYGNQFQDA LYKMTGERTV PRIFVNGTFI GGATDTHRLH KEGKLLPLVH DATA SEQUENCE QcYL 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.882 176.870 0.020 0.000 1.165 12 L CA 0.000 54.873 54.840 0.054 0.000 0.813 12 L CB 0.000 42.112 42.059 0.089 0.000 0.961 13 A N -0.617 122.212 122.820 0.015 0.000 2.019 13 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 13 A C 1.538 179.122 177.584 -0.001 0.000 1.164 13 A CA 2.195 54.234 52.037 0.003 0.000 0.644 13 A CB -0.863 18.140 19.000 0.004 0.000 0.805 13 A HN 0.555 nan 8.150 nan 0.000 0.449 14 T N -3.205 111.350 114.554 0.002 0.000 3.248 14 T HA 0.635 4.985 4.350 -0.000 0.000 0.271 14 T C 0.308 175.004 174.700 -0.007 0.000 1.005 14 T CA 0.227 62.325 62.100 -0.004 0.000 0.902 14 T CB -0.111 68.754 68.868 -0.004 0.000 1.102 14 T HN 0.557 nan 8.240 nan 0.000 0.548 15 A N 3.380 126.200 122.820 -0.000 0.000 2.409 15 A HA 0.549 4.869 4.320 -0.000 0.000 0.262 15 A C -1.803 175.778 177.584 -0.005 0.000 1.113 15 A CA -1.588 50.451 52.037 0.003 0.000 0.790 15 A CB 0.149 19.159 19.000 0.018 0.000 1.046 15 A HN 0.319 nan 8.150 nan 0.000 0.496 16 P HA 0.104 nan 4.420 nan 0.000 0.226 16 P C 0.768 178.095 177.300 0.044 0.000 1.783 16 P CA -0.037 63.064 63.100 0.002 0.000 0.980 16 P CB 0.105 31.779 31.700 -0.044 0.000 1.967 17 V N 1.783 121.705 119.914 0.013 0.000 2.407 17 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 17 V C 2.539 178.633 176.094 -0.000 0.000 1.055 17 V CA 2.276 64.574 62.300 -0.003 0.000 1.049 17 V CB -1.162 30.650 31.823 -0.019 0.000 0.662 17 V HN 0.402 nan 8.190 nan 0.000 0.455 18 N N 0.770 119.474 118.700 0.006 0.000 2.205 18 N HA -0.255 4.484 4.740 -0.000 0.000 0.186 18 N C 1.683 177.207 175.510 0.024 0.000 1.015 18 N CA 1.721 54.775 53.050 0.006 0.000 0.862 18 N CB -0.602 37.885 38.487 0.001 0.000 0.986 18 N HN 0.591 nan 8.380 nan 0.000 0.429 19 Q N -0.294 119.546 119.800 0.067 0.000 2.083 19 Q HA 0.066 4.406 4.340 -0.000 0.000 0.198 19 Q C 1.973 178.033 176.000 0.100 0.000 0.969 19 Q CA 0.737 56.620 55.803 0.133 0.000 0.838 19 Q CB 0.011 28.921 28.738 0.288 0.000 0.900 19 Q HN 0.340 nan 8.270 nan 0.000 0.436 20 I N 1.032 121.641 120.570 0.064 0.000 2.151 20 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 20 I C 2.436 178.479 176.117 -0.122 0.000 1.080 20 I CA 1.520 62.772 61.300 -0.080 0.000 1.339 20 I CB -1.169 36.694 38.000 -0.227 0.000 1.039 20 I HN 0.274 nan 8.210 nan 0.000 0.409 21 Q N 1.162 120.912 119.800 -0.082 0.000 2.135 21 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 21 Q C 2.051 178.021 176.000 -0.050 0.000 0.981 21 Q CA 1.603 57.365 55.803 -0.068 0.000 0.856 21 Q CB -0.095 28.623 28.738 -0.033 0.000 0.902 21 Q HN 0.371 nan 8.270 nan 0.000 0.425 22 E N -0.630 119.554 120.200 -0.027 0.000 2.031 22 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 22 E C 2.042 178.618 176.600 -0.040 0.000 0.994 22 E CA 1.789 58.176 56.400 -0.022 0.000 0.800 22 E CB -0.666 29.032 29.700 -0.002 0.000 0.752 22 E HN 0.389 nan 8.360 nan 0.000 0.447 23 T N 2.285 116.809 114.554 -0.050 0.000 2.746 23 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 23 T C 2.079 176.720 174.700 -0.098 0.000 1.039 23 T CA 1.522 63.573 62.100 -0.082 0.000 1.142 23 T CB -0.317 68.487 68.868 -0.106 0.000 0.866 23 T HN 0.382 nan 8.240 nan 0.000 0.444 24 I N 0.794 121.293 120.570 -0.119 0.000 2.928 24 I HA -0.006 4.164 4.170 -0.000 0.000 0.266 24 I C 2.307 178.397 176.117 -0.044 0.000 1.234 24 I CA 1.150 62.387 61.300 -0.105 0.000 1.483 24 I CB -0.461 37.405 38.000 -0.224 0.000 1.097 24 I HN 0.171 nan 8.210 nan 0.000 0.455 25 S N 0.063 115.737 115.700 -0.045 0.000 2.446 25 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 25 S C 1.337 175.912 174.600 -0.040 0.000 1.016 25 S CA 0.575 58.756 58.200 -0.032 0.000 0.943 25 S CB -0.263 62.922 63.200 -0.024 0.000 0.786 25 S HN 0.407 nan 8.310 nan 0.000 0.508 26 D N 1.905 122.278 120.400 -0.046 0.000 2.348 26 D HA 0.240 4.879 4.640 -0.000 0.000 0.211 26 D C -0.176 176.092 176.300 -0.053 0.000 0.998 26 D CA 0.329 54.301 54.000 -0.046 0.000 0.873 26 D CB 0.011 40.785 40.800 -0.042 0.000 0.925 26 D HN 0.419 nan 8.370 nan 0.000 0.524 27 N N -0.199 118.465 118.700 -0.061 0.000 2.310 27 N HA 0.040 4.780 4.740 -0.000 0.000 0.292 27 N C 0.277 175.751 175.510 -0.059 0.000 1.049 27 N CA -0.367 52.646 53.050 -0.062 0.000 0.849 27 N CB 2.489 40.928 38.487 -0.080 0.000 1.532 27 N HN -0.086 nan 8.380 nan 0.000 0.479 28 c N 2.202 120.760 118.600 -0.069 0.000 2.413 28 c HA 0.013 4.583 4.570 -0.000 0.000 0.277 28 c C 0.788 174.860 174.090 -0.031 0.000 1.228 28 c CA 0.861 57.141 56.329 -0.082 0.000 1.731 28 c CB -0.176 42.256 42.510 -0.130 0.000 2.042 28 c HN 0.478 nan 8.230 nan 0.000 0.468 29 V N 1.880 121.767 119.914 -0.046 0.000 2.448 29 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 29 V C -0.634 175.388 176.094 -0.120 0.000 1.025 29 V CA -0.280 61.941 62.300 -0.132 0.000 0.859 29 V CB 1.527 33.138 31.823 -0.353 0.000 0.988 29 V HN 0.196 nan 8.190 nan 0.000 0.431 30 V N 6.289 126.165 119.914 -0.063 0.000 2.531 30 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 30 V C -0.432 175.660 176.094 -0.004 0.000 1.034 30 V CA -0.414 61.830 62.300 -0.093 0.000 0.865 30 V CB 1.968 33.708 31.823 -0.139 0.000 0.995 30 V HN 0.721 nan 8.190 nan 0.000 0.424 31 I N 4.890 125.402 120.570 -0.098 0.000 2.359 31 I HA 0.425 4.595 4.170 -0.000 0.000 0.284 31 I C -0.745 175.335 176.117 -0.063 0.000 1.018 31 I CA -0.217 61.098 61.300 0.025 0.000 1.173 31 I CB 0.990 39.016 38.000 0.044 0.000 1.326 31 I HN 0.403 nan 8.210 nan 0.000 0.462 32 F N 4.609 124.652 119.950 0.156 0.000 2.438 32 F HA 0.380 4.907 4.527 0.000 0.000 0.356 32 F C 0.892 176.769 175.800 0.129 0.000 1.099 32 F CA 0.373 58.444 58.000 0.118 0.000 1.185 32 F CB 1.114 40.203 39.000 0.149 0.000 1.115 32 F HN 0.413 nan 8.300 nan 0.000 0.526 33 S N 3.343 119.183 115.700 0.233 0.000 2.651 33 S HA 0.699 5.169 4.470 -0.000 0.000 0.279 33 S C -1.271 173.417 174.600 0.147 0.000 1.148 33 S CA -0.941 57.361 58.200 0.169 0.000 0.837 33 S CB 1.415 64.685 63.200 0.118 0.000 1.138 33 S HN 0.569 nan 8.310 nan 0.000 0.478 34 K N 0.969 121.442 120.400 0.122 0.000 2.371 34 K HA 0.351 4.671 4.320 -0.000 0.000 0.251 34 K C 0.896 177.543 176.600 0.078 0.000 0.934 34 K CA -0.500 55.844 56.287 0.095 0.000 0.798 34 K CB 1.607 34.157 32.500 0.083 0.000 1.204 34 K HN 0.777 nan 8.250 nan 0.000 0.427 35 T N -2.567 112.025 114.554 0.064 0.000 2.881 35 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 35 T C 1.580 176.307 174.700 0.046 0.000 1.068 35 T CA 1.685 63.816 62.100 0.052 0.000 1.131 35 T CB -0.233 68.660 68.868 0.042 0.000 0.871 35 T HN 0.527 nan 8.240 nan 0.000 0.479 36 S N -0.561 115.165 115.700 0.043 0.000 2.593 36 S HA 0.197 4.666 4.470 -0.000 0.000 0.217 36 S C 0.836 175.457 174.600 0.035 0.000 0.966 36 S CA -0.405 57.814 58.200 0.033 0.000 0.914 36 S CB -0.942 62.273 63.200 0.025 0.000 0.776 36 S HN 0.663 nan 8.310 nan 0.000 0.523 37 C N 1.813 121.144 119.300 0.051 0.000 2.281 37 C HA 0.649 5.109 4.460 -0.000 0.000 0.325 37 C C 1.715 176.758 174.990 0.088 0.000 1.282 37 C CA -0.487 58.567 59.018 0.060 0.000 1.640 37 C CB 0.262 28.047 27.740 0.076 0.000 2.288 37 C HN 0.490 nan 8.230 nan 0.000 0.507 38 S N 3.107 118.861 115.700 0.090 0.000 2.402 38 S HA -0.085 4.384 4.470 -0.000 0.000 0.229 38 S C 1.350 176.078 174.600 0.213 0.000 1.021 38 S CA 1.224 59.496 58.200 0.121 0.000 0.974 38 S CB -0.339 62.922 63.200 0.102 0.000 0.800 38 S HN 0.910 nan 8.310 nan 0.000 0.484 39 Y N 1.394 121.702 120.300 0.013 0.000 2.165 39 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 39 Y C 2.814 178.735 175.900 0.034 0.000 1.155 39 Y CA -0.316 57.794 58.100 0.016 0.000 1.164 39 Y CB -1.214 37.260 38.460 0.025 0.000 0.978 39 Y HN 0.298 nan 8.280 nan 0.000 0.513 40 C N -1.056 118.372 119.300 0.214 0.000 2.429 40 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 40 C C 2.718 177.769 174.990 0.102 0.000 1.262 40 C CA 1.684 60.790 59.018 0.146 0.000 1.733 40 C CB -1.318 26.506 27.740 0.139 0.000 2.010 40 C HN 0.538 nan 8.230 nan 0.000 0.483 41 T N 1.276 115.883 114.554 0.090 0.000 2.684 41 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 41 T C 1.773 176.491 174.700 0.029 0.000 1.036 41 T CA 1.675 63.810 62.100 0.058 0.000 1.148 41 T CB -0.295 68.603 68.868 0.050 0.000 0.863 41 T HN 0.506 nan 8.240 nan 0.000 0.436 42 M N 0.814 120.425 119.600 0.017 0.000 2.117 42 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 42 M C 2.813 179.083 176.300 -0.050 0.000 1.065 42 M CA 1.570 56.849 55.300 -0.036 0.000 1.114 42 M CB -0.477 32.069 32.600 -0.089 0.000 1.361 42 M HN 0.312 nan 8.290 nan 0.000 0.408 43 A N 0.754 123.565 122.820 -0.016 0.000 1.877 43 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 43 A C 2.110 179.730 177.584 0.061 0.000 1.186 43 A CA 1.771 53.824 52.037 0.027 0.000 0.620 43 A CB -0.527 18.532 19.000 0.098 0.000 0.822 43 A HN 0.429 nan 8.150 nan 0.000 0.443 44 K N -0.356 120.063 120.400 0.033 0.000 2.057 44 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 44 K C 2.196 178.726 176.600 -0.116 0.000 1.049 44 K CA 1.631 57.874 56.287 -0.072 0.000 0.931 44 K CB -0.161 32.382 32.500 0.072 0.000 0.714 44 K HN 0.496 nan 8.250 nan 0.000 0.440 45 K N 1.069 121.447 120.400 -0.036 0.000 2.097 45 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 45 K C 2.125 178.697 176.600 -0.047 0.000 1.049 45 K CA 0.832 57.112 56.287 -0.011 0.000 0.933 45 K CB -0.057 32.430 32.500 -0.022 0.000 0.717 45 K HN -0.003 nan 8.250 nan 0.000 0.442 46 L N 0.676 121.804 121.223 -0.158 0.000 1.994 46 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 46 L C 1.805 178.430 176.870 -0.408 0.000 1.071 46 L CA 1.789 56.430 54.840 -0.332 0.000 0.745 46 L CB -0.691 41.082 42.059 -0.475 0.000 0.892 46 L HN 0.129 nan 8.230 nan 0.000 0.431 47 F N -0.863 118.912 119.950 -0.291 0.000 2.171 47 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 47 F C 2.629 178.315 175.800 -0.190 0.000 1.090 47 F CA 1.706 59.521 58.000 -0.308 0.000 1.293 47 F CB -0.936 37.752 39.000 -0.520 0.000 1.013 47 F HN 0.345 nan 8.300 nan 0.000 0.486 48 H N 0.262 119.274 119.070 -0.097 0.000 2.290 48 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 48 H C 1.800 177.159 175.328 0.051 0.000 1.087 48 H CA 2.329 58.447 56.048 0.115 0.000 1.291 48 H CB -0.354 29.479 29.762 0.119 0.000 1.369 48 H HN 0.023 nan 8.280 nan 0.000 0.492 49 D N -0.120 120.288 120.400 0.013 0.000 2.178 49 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 49 D C 2.060 178.298 176.300 -0.104 0.000 0.974 49 D CA 1.133 55.105 54.000 -0.047 0.000 0.841 49 D CB -0.226 40.558 40.800 -0.026 0.000 0.953 49 D HN 0.515 nan 8.370 nan 0.000 0.478 50 M N -0.368 119.160 119.600 -0.120 0.000 2.460 50 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 50 M C 0.252 176.526 176.300 -0.043 0.000 1.071 50 M CA 0.360 55.606 55.300 -0.090 0.000 1.096 50 M CB -0.066 32.469 32.600 -0.108 0.000 1.408 50 M HN -0.137 nan 8.290 nan 0.000 0.463 51 N N 0.634 119.301 118.700 -0.056 0.000 2.780 51 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 51 N C -0.910 174.614 175.510 0.023 0.000 1.102 51 N CA 0.732 53.749 53.050 -0.055 0.000 0.697 51 N CB -1.084 37.359 38.487 -0.075 0.000 1.028 51 N HN 0.355 nan 8.380 nan 0.000 0.554 52 V N -2.106 117.876 119.914 0.114 0.000 2.769 52 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 52 V C 0.546 176.793 176.094 0.254 0.000 1.058 52 V CA -1.273 61.129 62.300 0.169 0.000 0.952 52 V CB 1.886 33.852 31.823 0.238 0.000 1.019 52 V HN 0.134 nan 8.190 nan 0.000 0.445 53 N N 3.039 121.853 118.700 0.190 0.000 2.492 53 N HA 0.373 5.113 4.740 -0.000 0.000 0.262 53 N C -0.801 174.828 175.510 0.197 0.000 1.202 53 N CA 0.289 53.426 53.050 0.145 0.000 0.926 53 N CB 0.532 39.075 38.487 0.095 0.000 1.078 53 N HN 0.968 nan 8.380 nan 0.000 0.454 54 Y N -1.610 118.678 120.300 -0.021 0.000 2.544 54 Y HA 0.508 5.058 4.550 -0.000 0.000 0.342 54 Y C -0.685 175.153 175.900 -0.103 0.000 1.062 54 Y CA -1.314 56.714 58.100 -0.121 0.000 1.023 54 Y CB 1.231 39.562 38.460 -0.215 0.000 1.308 54 Y HN 0.304 nan 8.280 nan 0.000 0.457 55 K N 2.867 123.210 120.400 -0.095 0.000 2.182 55 K HA 0.727 5.047 4.320 -0.000 0.000 0.262 55 K C -1.813 174.719 176.600 -0.113 0.000 0.957 55 K CA -0.913 55.278 56.287 -0.162 0.000 0.842 55 K CB 2.001 34.397 32.500 -0.172 0.000 1.099 55 K HN 0.793 nan 8.250 nan 0.000 0.438 56 V N 4.493 124.336 119.914 -0.117 0.000 2.732 56 V HA 0.526 4.646 4.120 -0.000 0.000 0.310 56 V C -1.242 174.734 176.094 -0.197 0.000 1.053 56 V CA -0.583 61.660 62.300 -0.095 0.000 0.957 56 V CB 1.939 33.776 31.823 0.023 0.000 1.018 56 V HN 0.582 nan 8.190 nan 0.000 0.452 57 V N 5.758 125.520 119.914 -0.254 0.000 2.357 57 V HA 0.468 4.588 4.120 -0.000 0.000 0.281 57 V C -0.445 175.629 176.094 -0.033 0.000 1.015 57 V CA -0.675 61.484 62.300 -0.235 0.000 0.827 57 V CB 1.404 32.902 31.823 -0.542 0.000 1.018 57 V HN 0.854 nan 8.190 nan 0.000 0.432 58 E N 4.913 125.126 120.200 0.021 0.000 1.893 58 E HA 0.255 4.605 4.350 -0.000 0.000 0.269 58 E C 0.935 177.602 176.600 0.112 0.000 1.129 58 E CA -0.162 56.281 56.400 0.070 0.000 0.904 58 E CB 1.404 31.137 29.700 0.054 0.000 1.077 58 E HN 0.586 nan 8.360 nan 0.000 0.407 59 L N 1.752 123.068 121.223 0.155 0.000 2.131 59 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 59 L C 1.923 178.876 176.870 0.140 0.000 1.092 59 L CA 1.182 56.142 54.840 0.200 0.000 0.759 59 L CB -0.245 41.953 42.059 0.232 0.000 0.903 59 L HN 0.375 nan 8.230 nan 0.000 0.435 60 D N 0.272 120.733 120.400 0.102 0.000 2.310 60 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 60 D C 1.813 178.145 176.300 0.053 0.000 0.965 60 D CA 0.993 55.034 54.000 0.068 0.000 0.879 60 D CB -0.146 40.687 40.800 0.055 0.000 0.921 60 D HN 0.382 nan 8.370 nan 0.000 0.510 61 L N -0.520 120.742 121.223 0.064 0.000 2.607 61 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 61 L C 0.632 177.537 176.870 0.058 0.000 1.123 61 L CA -0.084 54.787 54.840 0.051 0.000 0.890 61 L CB 0.218 42.307 42.059 0.049 0.000 1.103 61 L HN -0.107 nan 8.230 nan 0.000 0.468 62 L N 0.061 121.335 121.223 0.083 0.000 2.307 62 L HA 0.206 4.546 4.340 -0.000 0.000 0.284 62 L C 1.270 178.157 176.870 0.027 0.000 1.023 62 L CA -0.344 54.559 54.840 0.104 0.000 0.810 62 L CB 2.025 44.213 42.059 0.216 0.000 1.231 62 L HN -0.133 nan 8.230 nan 0.000 0.423 63 E N 2.199 122.368 120.200 -0.051 0.000 2.130 63 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 63 E C 0.685 177.000 176.600 -0.475 0.000 0.998 63 E CA 2.083 58.307 56.400 -0.293 0.000 0.806 63 E CB -0.010 29.433 29.700 -0.430 0.000 0.738 63 E HN 0.550 nan 8.360 nan 0.000 0.459 64 Y N -1.091 119.197 120.300 -0.020 0.000 2.571 64 Y HA 0.375 4.925 4.550 -0.000 0.000 0.275 64 Y C 1.786 177.623 175.900 -0.106 0.000 1.179 64 Y CA 0.105 58.134 58.100 -0.119 0.000 1.242 64 Y CB 0.299 38.613 38.460 -0.244 0.000 1.126 64 Y HN 0.109 nan 8.280 nan 0.000 0.524 65 G N 0.675 109.551 108.800 0.126 0.000 2.469 65 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 65 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 65 G C 1.685 176.684 174.900 0.165 0.000 1.136 65 G CA 1.168 46.405 45.100 0.228 0.000 0.759 65 G HN 0.305 nan 8.290 nan 0.000 0.562 66 N N 0.231 118.971 118.700 0.066 0.000 2.244 66 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 66 N C 2.414 177.950 175.510 0.043 0.000 1.016 66 N CA 0.791 53.869 53.050 0.046 0.000 0.866 66 N CB -0.222 38.270 38.487 0.007 0.000 0.980 66 N HN 0.297 nan 8.380 nan 0.000 0.430 67 Q N 0.035 119.838 119.800 0.005 0.000 2.084 67 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 67 Q C 1.897 177.888 176.000 -0.014 0.000 0.978 67 Q CA 0.929 56.706 55.803 -0.043 0.000 0.844 67 Q CB -0.508 28.157 28.738 -0.122 0.000 0.898 67 Q HN 0.349 nan 8.270 nan 0.000 0.426 68 F N 1.652 121.648 119.950 0.076 0.000 2.171 68 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 68 F C 2.514 178.300 175.800 -0.024 0.000 1.090 68 F CA 1.020 59.039 58.000 0.031 0.000 1.293 68 F CB -0.585 38.487 39.000 0.119 0.000 1.013 68 F HN 0.158 nan 8.300 nan 0.000 0.486 69 Q N -0.025 119.897 119.800 0.204 0.000 2.084 69 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 69 Q C 1.805 177.864 176.000 0.098 0.000 0.978 69 Q CA 1.541 57.413 55.803 0.115 0.000 0.844 69 Q CB -0.327 28.469 28.738 0.096 0.000 0.898 69 Q HN 0.371 nan 8.270 nan 0.000 0.426 70 D N 0.581 121.037 120.400 0.092 0.000 2.104 70 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 70 D C 1.757 178.123 176.300 0.109 0.000 0.994 70 D CA 1.431 55.499 54.000 0.112 0.000 0.830 70 D CB -0.225 40.619 40.800 0.074 0.000 0.959 70 D HN 0.251 nan 8.370 nan 0.000 0.452 71 A N 0.686 123.546 122.820 0.067 0.000 1.902 71 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 71 A C 2.431 180.004 177.584 -0.020 0.000 1.181 71 A CA 0.955 53.008 52.037 0.025 0.000 0.623 71 A CB -0.825 18.203 19.000 0.048 0.000 0.818 71 A HN 0.207 nan 8.150 nan 0.000 0.443 72 L N -2.038 119.164 121.223 -0.036 0.000 2.083 72 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 72 L C 2.597 179.457 176.870 -0.017 0.000 1.083 72 L CA 1.695 56.485 54.840 -0.083 0.000 0.752 72 L CB -0.637 41.352 42.059 -0.116 0.000 0.899 72 L HN 0.584 nan 8.230 nan 0.000 0.433 73 Y N 1.060 121.315 120.300 -0.076 0.000 2.145 73 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 73 Y C 2.663 178.523 175.900 -0.067 0.000 1.145 73 Y CA 1.669 59.732 58.100 -0.062 0.000 1.148 73 Y CB -0.265 38.176 38.460 -0.031 0.000 0.981 73 Y HN 0.005 nan 8.280 nan 0.000 0.507 74 K N -0.368 119.937 120.400 -0.157 0.000 2.063 74 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 74 K C 2.039 178.522 176.600 -0.195 0.000 1.048 74 K CA 2.071 58.222 56.287 -0.225 0.000 0.928 74 K CB -0.203 32.237 32.500 -0.101 0.000 0.713 74 K HN 0.390 nan 8.250 nan 0.000 0.442 75 M N -0.607 118.906 119.600 -0.146 0.000 2.236 75 M HA -0.073 4.407 4.480 -0.000 0.000 0.266 75 M C 1.998 178.175 176.300 -0.205 0.000 1.070 75 M CA 1.710 56.931 55.300 -0.131 0.000 1.137 75 M CB 0.247 32.800 32.600 -0.078 0.000 1.378 75 M HN 0.267 nan 8.290 nan 0.000 0.426 76 T N -4.276 110.103 114.554 -0.292 0.000 2.985 76 T HA 0.393 4.743 4.350 -0.000 0.000 0.254 76 T C 1.418 175.985 174.700 -0.222 0.000 1.021 76 T CA 0.571 62.410 62.100 -0.435 0.000 0.957 76 T CB 0.602 68.929 68.868 -0.901 0.000 1.047 76 T HN 0.532 nan 8.240 nan 0.000 0.511 77 G N 1.053 109.734 108.800 -0.199 0.000 2.179 77 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 77 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 77 G C -0.266 174.707 174.900 0.122 0.000 0.977 77 G CA 0.215 45.220 45.100 -0.159 0.000 0.641 77 G HN 0.633 nan 8.290 nan 0.000 0.533 78 E N -0.766 119.564 120.200 0.217 0.000 2.272 78 E HA 0.438 4.788 4.350 -0.000 0.000 0.269 78 E C -0.194 176.563 176.600 0.262 0.000 0.877 78 E CA -0.961 55.604 56.400 0.275 0.000 0.755 78 E CB 1.529 31.318 29.700 0.147 0.000 1.192 78 E HN 0.250 nan 8.360 nan 0.000 0.422 79 R N 1.651 122.207 120.500 0.093 0.000 4.306 79 R HA 0.173 4.513 4.340 -0.000 0.000 0.266 79 R C -0.381 175.928 176.300 0.016 0.000 1.624 79 R CA 0.112 56.205 56.100 -0.011 0.000 1.487 79 R CB -0.354 29.787 30.300 -0.265 0.000 1.441 79 R HN 0.551 nan 8.270 nan 0.000 0.750 80 T N -2.305 112.293 114.554 0.073 0.000 2.916 80 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 80 T C -0.043 174.735 174.700 0.131 0.000 1.064 80 T CA -0.780 61.372 62.100 0.086 0.000 1.011 80 T CB 1.957 70.881 68.868 0.094 0.000 1.152 80 T HN 0.010 nan 8.240 nan 0.000 0.510 81 V N -1.459 118.538 119.914 0.139 0.000 2.864 81 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 81 V C -2.702 173.513 176.094 0.201 0.000 1.073 81 V CA -2.596 59.813 62.300 0.182 0.000 0.956 81 V CB 1.196 33.121 31.823 0.170 0.000 1.023 81 V HN 0.953 nan 8.190 nan 0.000 0.435 82 P HA 0.448 nan 4.420 nan 0.000 0.274 82 P C -1.202 176.266 177.300 0.279 0.000 1.256 82 P CA -0.451 62.794 63.100 0.243 0.000 0.795 82 P CB 0.720 32.548 31.700 0.213 0.000 1.038 83 R N 1.428 122.148 120.500 0.367 0.000 2.451 83 R HA 0.553 4.893 4.340 -0.000 0.000 0.307 83 R C -0.465 176.128 176.300 0.488 0.000 0.965 83 R CA -0.622 55.752 56.100 0.457 0.000 0.865 83 R CB 1.042 31.601 30.300 0.432 0.000 1.174 83 R HN 0.513 nan 8.270 nan 0.000 0.455 84 I N 3.633 124.329 120.570 0.210 0.000 2.378 84 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 84 I C -0.575 175.460 176.117 -0.138 0.000 0.992 84 I CA -0.636 60.735 61.300 0.119 0.000 1.154 84 I CB 1.159 39.207 38.000 0.079 0.000 1.315 84 I HN 0.312 nan 8.210 nan 0.000 0.448 85 F N 5.232 125.281 119.950 0.165 0.000 2.495 85 F HA 0.668 5.195 4.527 -0.001 0.000 0.327 85 F C -0.293 175.531 175.800 0.039 0.000 1.103 85 F CA -0.965 57.119 58.000 0.141 0.000 0.949 85 F CB 2.003 41.128 39.000 0.208 0.000 1.142 85 F HN -0.018 nan 8.300 nan 0.000 0.457 86 V N 2.585 122.608 119.914 0.181 0.000 2.577 86 V HA 0.326 4.446 4.120 -0.000 0.000 0.303 86 V C -0.098 176.054 176.094 0.097 0.000 1.042 86 V CA -1.188 61.178 62.300 0.111 0.000 0.872 86 V CB 1.576 33.464 31.823 0.109 0.000 0.998 86 V HN 0.839 nan 8.190 nan 0.000 0.423 87 N N 3.413 122.143 118.700 0.050 0.000 2.735 87 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 87 N C 1.043 176.587 175.510 0.057 0.000 1.083 87 N CA 1.945 55.004 53.050 0.014 0.000 0.703 87 N CB -1.010 37.477 38.487 0.000 0.000 1.005 87 N HN 1.828 nan 8.380 nan 0.000 0.550 88 G N -2.986 105.880 108.800 0.110 0.000 2.179 88 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 88 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 88 G C 0.180 175.223 174.900 0.238 0.000 0.977 88 G CA 0.657 45.839 45.100 0.137 0.000 0.641 88 G HN 0.709 nan 8.290 nan 0.000 0.533 89 T N 0.777 115.482 114.554 0.253 0.000 2.797 89 T HA 0.510 4.859 4.350 -0.000 0.000 0.279 89 T C -0.404 174.441 174.700 0.241 0.000 0.991 89 T CA -0.465 61.779 62.100 0.240 0.000 0.979 89 T CB 1.544 70.481 68.868 0.116 0.000 0.943 89 T HN 0.502 nan 8.240 nan 0.000 0.444 90 F N 5.114 125.065 119.950 0.001 0.000 2.541 90 F HA 0.267 4.794 4.527 0.000 0.000 0.378 90 F C 1.089 176.741 175.800 -0.247 0.000 1.068 90 F CA -1.141 56.564 58.000 -0.491 0.000 1.199 90 F CB 0.145 38.852 39.000 -0.488 0.000 1.091 90 F HN 0.605 nan 8.300 nan 0.000 0.555 91 I N 3.116 123.179 120.570 -0.845 0.000 3.968 91 I HA 0.633 4.803 4.170 -0.000 0.000 0.328 91 I C 0.782 176.397 176.117 -0.838 0.000 1.290 91 I CA 0.498 61.428 61.300 -0.617 0.000 1.163 91 I CB -0.314 37.532 38.000 -0.256 0.000 1.024 91 I HN 0.764 nan 8.210 nan 0.000 0.413 92 G N 0.450 108.274 108.800 -1.626 0.000 2.298 92 G HA2 0.224 4.184 3.960 -0.000 0.000 0.309 92 G HA3 0.224 4.184 3.960 -0.000 0.000 0.309 92 G C -0.255 174.430 174.900 -0.358 0.000 1.279 92 G CA -0.560 43.960 45.100 -0.967 0.000 1.042 92 G HN 0.515 nan 8.290 nan 0.000 0.480 93 G N -1.352 107.424 108.800 -0.041 0.000 2.543 93 G HA2 0.697 4.657 3.960 -0.000 0.000 0.267 93 G HA3 0.697 4.657 3.960 -0.000 0.000 0.267 93 G C 1.510 176.431 174.900 0.033 0.000 1.406 93 G CA 1.212 46.362 45.100 0.083 0.000 1.048 93 G HN 1.891 nan 8.290 nan 0.000 0.548 94 A N -1.049 121.802 122.820 0.051 0.000 1.902 94 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 94 A C 2.571 180.081 177.584 -0.123 0.000 1.181 94 A CA 3.015 55.005 52.037 -0.079 0.000 0.623 94 A CB -1.326 17.517 19.000 -0.262 0.000 0.818 94 A HN 0.971 nan 8.150 nan 0.000 0.443 95 T N -2.250 112.248 114.554 -0.092 0.000 2.821 95 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 95 T C 1.382 176.089 174.700 0.013 0.000 1.046 95 T CA 1.505 63.581 62.100 -0.041 0.000 1.139 95 T CB -0.463 68.414 68.868 0.015 0.000 0.871 95 T HN 0.385 nan 8.240 nan 0.000 0.454 96 D N 1.281 121.675 120.400 -0.010 0.000 2.117 96 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 96 D C 2.315 178.588 176.300 -0.045 0.000 0.982 96 D CA 1.560 55.537 54.000 -0.038 0.000 0.828 96 D CB -0.542 40.205 40.800 -0.089 0.000 0.967 96 D HN 0.429 nan 8.370 nan 0.000 0.464 97 T N -0.157 114.375 114.554 -0.037 0.000 2.777 97 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 97 T C 1.775 176.467 174.700 -0.013 0.000 1.040 97 T CA 0.851 62.935 62.100 -0.027 0.000 1.141 97 T CB -0.280 68.594 68.868 0.010 0.000 0.868 97 T HN 0.336 nan 8.240 nan 0.000 0.444 98 H N 1.331 120.346 119.070 -0.093 0.000 2.353 98 H HA -0.030 4.525 4.556 -0.000 0.000 0.300 98 H C 2.648 177.952 175.328 -0.040 0.000 1.090 98 H CA 1.697 57.701 56.048 -0.072 0.000 1.327 98 H CB 0.005 29.703 29.762 -0.108 0.000 1.383 98 H HN 0.216 nan 8.280 nan 0.000 0.508 99 R N 0.402 120.853 120.500 -0.081 0.000 2.073 99 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 99 R C 2.785 179.000 176.300 -0.141 0.000 1.134 99 R CA 1.345 57.368 56.100 -0.128 0.000 0.952 99 R CB -0.230 30.043 30.300 -0.045 0.000 0.850 99 R HN 0.303 nan 8.270 nan 0.000 0.433 100 L N -0.513 120.654 121.223 -0.093 0.000 2.012 100 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 100 L C 2.622 179.433 176.870 -0.098 0.000 1.073 100 L CA 1.902 56.694 54.840 -0.079 0.000 0.748 100 L CB -0.586 41.445 42.059 -0.047 0.000 0.891 100 L HN 0.399 nan 8.230 nan 0.000 0.431 101 H N -0.182 118.773 119.070 -0.193 0.000 2.389 101 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 101 H C 2.367 177.562 175.328 -0.222 0.000 1.081 101 H CA 1.905 57.827 56.048 -0.209 0.000 1.345 101 H CB 0.060 29.677 29.762 -0.242 0.000 1.393 101 H HN -0.048 nan 8.280 nan 0.000 0.520 102 K N 0.752 120.874 120.400 -0.463 0.000 2.152 102 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 102 K C 1.653 178.058 176.600 -0.324 0.000 1.048 102 K CA 1.877 57.901 56.287 -0.439 0.000 0.933 102 K CB -0.281 31.982 32.500 -0.395 0.000 0.721 102 K HN 0.724 nan 8.250 nan 0.000 0.447 103 E N -1.603 118.445 120.200 -0.253 0.000 2.479 103 E HA 0.164 4.513 4.350 -0.000 0.000 0.193 103 E C 0.887 177.386 176.600 -0.168 0.000 1.049 103 E CA 0.363 56.658 56.400 -0.174 0.000 0.870 103 E CB 0.304 29.932 29.700 -0.121 0.000 0.944 103 E HN 0.636 nan 8.360 nan 0.000 0.492 104 G N 2.350 111.007 108.800 -0.238 0.000 2.160 104 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.251 104 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.251 104 G C 0.759 175.605 174.900 -0.089 0.000 1.008 104 G CA 0.737 45.725 45.100 -0.187 0.000 0.724 104 G HN 0.262 nan 8.290 nan 0.000 0.514 105 K N -1.149 119.206 120.400 -0.074 0.000 2.353 105 K HA 0.389 4.709 4.320 -0.000 0.000 0.195 105 K C 2.200 178.805 176.600 0.008 0.000 1.031 105 K CA 0.202 56.472 56.287 -0.029 0.000 1.079 105 K CB 0.194 32.670 32.500 -0.040 0.000 0.857 105 K HN 0.279 nan 8.250 nan 0.000 0.535 106 L N 1.029 122.265 121.223 0.022 0.000 2.023 106 L HA -0.047 4.292 4.340 -0.000 0.000 0.205 106 L C 1.849 178.773 176.870 0.089 0.000 1.073 106 L CA 1.385 56.256 54.840 0.051 0.000 0.745 106 L CB -0.453 41.616 42.059 0.016 0.000 0.900 106 L HN 0.069 nan 8.230 nan 0.000 0.435 107 L N 0.730 122.004 121.223 0.086 0.000 2.013 107 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 107 L C -0.589 176.353 176.870 0.121 0.000 1.073 107 L CA 2.189 57.087 54.840 0.097 0.000 0.753 107 L CB -1.842 40.254 42.059 0.063 0.000 0.890 107 L HN 0.245 nan 8.230 nan 0.000 0.432 108 P HA -0.168 nan 4.420 nan 0.000 0.220 108 P C 2.132 179.527 177.300 0.159 0.000 1.148 108 P CA 1.459 64.634 63.100 0.125 0.000 0.803 108 P CB -0.041 31.702 31.700 0.071 0.000 0.782 109 L N -0.977 120.319 121.223 0.122 0.000 2.056 109 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 109 L C 2.617 179.569 176.870 0.137 0.000 1.078 109 L CA 1.141 56.046 54.840 0.109 0.000 0.749 109 L CB -1.101 41.011 42.059 0.087 0.000 0.901 109 L HN -0.170 nan 8.230 nan 0.000 0.433 110 V N -0.665 119.364 119.914 0.192 0.000 2.343 110 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 110 V C 2.486 178.754 176.094 0.289 0.000 1.051 110 V CA 2.009 64.452 62.300 0.237 0.000 1.036 110 V CB -0.924 31.085 31.823 0.309 0.000 0.654 110 V HN 0.556 nan 8.190 nan 0.000 0.451 111 H N 0.079 119.269 119.070 0.200 0.000 2.387 111 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 111 H C 2.364 177.796 175.328 0.172 0.000 1.099 111 H CA 1.633 57.819 56.048 0.230 0.000 1.315 111 H CB 0.224 30.067 29.762 0.136 0.000 1.380 111 H HN 0.419 nan 8.280 nan 0.000 0.513 112 Q N 0.127 119.937 119.800 0.016 0.000 2.234 112 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 112 Q C 2.729 178.641 176.000 -0.148 0.000 0.980 112 Q CA 1.024 56.773 55.803 -0.089 0.000 0.869 112 Q CB -0.693 28.037 28.738 -0.014 0.000 0.912 112 Q HN 0.570 nan 8.270 nan 0.000 0.436 113 c N -0.157 118.322 118.600 -0.200 0.000 2.411 113 c HA -0.157 4.413 4.570 -0.000 0.000 0.279 113 c C 1.957 175.711 174.090 -0.561 0.000 1.288 113 c CA 0.491 56.562 56.329 -0.429 0.000 1.764 113 c CB -1.228 40.856 42.510 -0.710 0.000 1.974 113 c HN 0.456 nan 8.230 nan 0.000 0.498 114 Y N 0.015 120.258 120.300 -0.094 0.000 2.457 114 Y HA 0.405 4.955 4.550 -0.000 0.000 0.263 114 Y C 1.141 176.959 175.900 -0.137 0.000 1.164 114 Y CA -0.179 57.867 58.100 -0.090 0.000 1.274 114 Y CB -0.407 38.026 38.460 -0.045 0.000 1.097 114 Y HN 0.219 nan 8.280 nan 0.000 0.523 115 L N 0.000 121.155 121.223 -0.113 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 115 L CB 0.000 41.967 42.059 -0.153 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502