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 2q30_1_F DATA FIRST_RESID 6 DATA SEQUENCE KSHNLLEAVR FDDQRFVXEL VHESENFKIV SFTFKAGQEL PVHSHNIEGE DATA SEQUENCE LNIVVLEGEG EFVGDGDAVI PAPRGAVLVA PISTPHGVRA VTDXKVLVTI DATA SEQUENCE APPI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.528 176.600 -0.120 0.000 0.988 6 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 6 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 7 S N 2.411 117.973 115.700 -0.231 0.000 2.667 7 S HA 0.712 5.182 4.470 0.000 0.000 0.292 7 S C -1.138 173.170 174.600 -0.485 0.000 1.126 7 S CA -0.853 57.217 58.200 -0.216 0.000 0.881 7 S CB 1.378 64.532 63.200 -0.077 0.000 1.132 7 S HN 0.567 nan 8.310 nan 0.000 0.492 8 H N 1.131 120.191 119.070 -0.017 0.000 2.924 8 H HA 0.383 4.939 4.556 0.000 0.000 0.333 8 H C -1.145 174.169 175.328 -0.023 0.000 0.979 8 H CA -0.773 55.263 56.048 -0.021 0.000 1.326 8 H CB 1.277 31.024 29.762 -0.025 0.000 1.600 8 H HN 0.559 nan 8.280 nan 0.000 0.520 9 N N 4.078 122.813 118.700 0.058 0.000 2.555 9 N HA 0.086 4.826 4.740 0.000 0.000 0.244 9 N C 1.366 176.892 175.510 0.026 0.000 1.114 9 N CA -0.159 52.909 53.050 0.031 0.000 0.963 9 N CB 0.945 39.437 38.487 0.009 0.000 1.276 9 N HN 0.557 nan 8.380 nan 0.000 0.510 10 L N 0.620 121.858 121.223 0.025 0.000 2.362 10 L HA 0.000 4.340 4.340 0.000 0.000 0.219 10 L C 1.215 178.073 176.870 -0.019 0.000 1.134 10 L CA 0.890 55.728 54.840 -0.003 0.000 0.807 10 L CB -0.038 42.016 42.059 -0.008 0.000 0.927 10 L HN 0.383 nan 8.230 nan 0.000 0.447 11 L N -0.970 120.250 121.223 -0.004 0.000 2.769 11 L HA 0.109 4.450 4.340 0.000 0.000 0.240 11 L C 1.976 178.845 176.870 -0.002 0.000 1.163 11 L CA -0.028 54.810 54.840 -0.004 0.000 0.962 11 L CB 0.138 42.207 42.059 0.016 0.000 1.258 11 L HN 0.181 nan 8.230 nan 0.000 0.513 12 E N 1.628 121.824 120.200 -0.007 0.000 2.076 12 E HA 0.007 4.357 4.350 0.000 0.000 0.190 12 E C 0.827 177.422 176.600 -0.008 0.000 0.979 12 E CA 0.800 57.198 56.400 -0.003 0.000 0.807 12 E CB 0.317 30.015 29.700 -0.003 0.000 0.761 12 E HN 0.337 nan 8.360 nan 0.000 0.454 13 A N 1.334 124.140 122.820 -0.024 0.000 3.266 13 A HA 0.369 4.689 4.320 0.000 0.000 0.310 13 A C -0.795 176.744 177.584 -0.075 0.000 1.066 13 A CA -0.580 51.438 52.037 -0.032 0.000 0.839 13 A CB 0.721 19.706 19.000 -0.025 0.000 1.192 13 A HN 0.041 nan 8.150 nan 0.000 0.496 14 V N 2.246 122.101 119.914 -0.099 0.000 2.585 14 V HA 0.202 4.322 4.120 0.000 0.000 0.296 14 V C 0.633 176.530 176.094 -0.327 0.000 1.035 14 V CA 0.152 62.306 62.300 -0.244 0.000 1.084 14 V CB 0.665 32.324 31.823 -0.274 0.000 0.953 14 V HN 0.674 nan 8.190 nan 0.000 0.483 15 R N 3.791 124.035 120.500 -0.427 0.000 2.337 15 R HA 0.473 4.813 4.340 0.000 0.000 0.319 15 R C -1.353 174.693 176.300 -0.424 0.000 0.954 15 R CA -0.287 55.631 56.100 -0.303 0.000 0.840 15 R CB 1.235 31.430 30.300 -0.175 0.000 1.164 15 R HN 0.534 nan 8.270 nan 0.000 0.472 16 F N 0.734 120.688 119.950 0.006 0.000 2.483 16 F HA 0.312 4.839 4.527 0.000 0.000 0.329 16 F C 0.490 176.296 175.800 0.011 0.000 1.064 16 F CA -0.773 57.238 58.000 0.019 0.000 0.986 16 F CB 1.424 40.445 39.000 0.035 0.000 1.218 16 F HN 0.331 nan 8.300 nan 0.000 0.484 17 D N 0.295 120.833 120.400 0.230 0.000 2.788 17 D HA 0.246 4.886 4.640 0.000 0.000 0.247 17 D C -0.025 176.347 176.300 0.121 0.000 1.236 17 D CA -0.437 53.635 54.000 0.119 0.000 0.898 17 D CB 1.256 42.081 40.800 0.042 0.000 1.401 17 D HN 0.341 nan 8.370 nan 0.000 0.549 18 D N 2.020 122.471 120.400 0.085 0.000 2.178 18 D HA -0.150 4.490 4.640 0.000 0.000 0.201 18 D C 1.483 177.817 176.300 0.057 0.000 0.980 18 D CA 1.264 55.302 54.000 0.064 0.000 0.842 18 D CB 0.317 41.141 40.800 0.039 0.000 0.948 18 D HN 0.573 nan 8.370 nan 0.000 0.472 19 Q N -0.226 119.598 119.800 0.039 0.000 1.994 19 Q HA -0.007 4.333 4.340 0.000 0.000 0.198 19 Q C 0.697 176.713 176.000 0.026 0.000 0.976 19 Q CA 0.993 56.809 55.803 0.022 0.000 0.828 19 Q CB 0.240 28.976 28.738 -0.003 0.000 0.894 19 Q HN 0.299 nan 8.270 nan 0.000 0.432 20 R N -0.425 120.075 120.500 -0.000 0.000 2.817 20 R HA 0.400 4.740 4.340 0.000 0.000 0.268 20 R C -0.748 175.541 176.300 -0.018 0.000 1.027 20 R CA -0.938 55.137 56.100 -0.042 0.000 0.928 20 R CB 0.392 30.552 30.300 -0.233 0.000 1.228 20 R HN -0.034 nan 8.270 nan 0.000 0.469 21 F N 0.042 120.064 119.950 0.120 0.000 2.545 21 F HA 0.429 4.956 4.527 0.000 0.000 0.348 21 F C -0.096 175.686 175.800 -0.030 0.000 1.163 21 F CA -0.827 57.200 58.000 0.047 0.000 1.331 21 F CB 0.177 39.189 39.000 0.020 0.000 1.138 21 F HN 0.106 nan 8.300 nan 0.000 0.602 25 L N 5.455 126.562 121.223 -0.194 0.000 2.410 25 L HA 0.191 4.531 4.340 0.000 0.000 0.273 25 L C 0.018 176.778 176.870 -0.184 0.000 1.144 25 L CA 0.614 55.352 54.840 -0.170 0.000 0.863 25 L CB 1.283 43.270 42.059 -0.120 0.000 1.140 25 L HN 0.623 nan 8.230 nan 0.000 0.463 26 V N 3.828 123.609 119.914 -0.221 0.000 2.581 26 V HA 0.150 4.270 4.120 0.000 0.000 0.240 26 V C 0.063 176.001 176.094 -0.261 0.000 1.054 26 V CA 0.641 62.720 62.300 -0.369 0.000 1.076 26 V CB -0.421 31.161 31.823 -0.402 0.000 0.748 26 V HN 0.939 nan 8.190 nan 0.000 0.474 27 H N -0.623 118.310 119.070 -0.228 0.000 3.038 27 H HA 0.592 5.148 4.556 0.001 0.000 0.362 27 H C -1.170 174.133 175.328 -0.041 0.000 1.167 27 H CA -0.561 55.426 56.048 -0.102 0.000 1.197 27 H CB 1.870 31.582 29.762 -0.084 0.000 1.840 27 H HN 0.223 nan 8.280 nan 0.000 0.540 28 E N 3.299 123.212 120.200 -0.478 0.000 2.274 28 E HA 0.545 4.895 4.350 0.000 0.000 0.269 28 E C -1.474 174.941 176.600 -0.309 0.000 0.891 28 E CA -0.486 55.773 56.400 -0.236 0.000 0.784 28 E CB 1.304 30.922 29.700 -0.136 0.000 1.225 28 E HN 0.703 nan 8.360 nan 0.000 0.412 29 S N 1.957 117.625 115.700 -0.054 0.000 2.776 29 S HA 0.203 4.673 4.470 0.000 0.000 0.292 29 S C 0.828 175.460 174.600 0.053 0.000 1.187 29 S CA -0.380 57.827 58.200 0.011 0.000 0.834 29 S CB 0.952 64.250 63.200 0.164 0.000 1.199 29 S HN 0.646 nan 8.310 nan 0.000 0.514 30 E N 0.782 120.999 120.200 0.028 0.000 2.268 30 E HA -0.138 4.212 4.350 0.000 0.000 0.195 30 E C 0.783 177.383 176.600 0.000 0.000 0.995 30 E CA 1.038 57.444 56.400 0.010 0.000 0.836 30 E CB -0.443 29.254 29.700 -0.006 0.000 0.763 30 E HN 0.506 nan 8.360 nan 0.000 0.491 31 N N 0.283 118.966 118.700 -0.028 0.000 2.305 31 N HA 0.082 4.822 4.740 0.000 0.000 0.179 31 N C 0.164 175.649 175.510 -0.043 0.000 1.019 31 N CA 0.839 53.795 53.050 -0.156 0.000 0.869 31 N CB 0.201 38.436 38.487 -0.421 0.000 1.000 31 N HN 0.231 nan 8.380 nan 0.000 0.431 32 F N -0.777 119.212 119.950 0.065 0.000 2.713 32 F HA 0.531 5.058 4.527 -0.000 0.000 0.311 32 F C -0.782 175.064 175.800 0.076 0.000 1.141 32 F CA -2.190 55.846 58.000 0.059 0.000 0.939 32 F CB 0.852 39.882 39.000 0.050 0.000 1.325 32 F HN -0.364 nan 8.300 nan 0.000 0.453 33 K N 1.929 122.467 120.400 0.230 0.000 2.274 33 K HA 0.786 5.106 4.320 0.000 0.000 0.262 33 K C -1.765 174.814 176.600 -0.036 0.000 0.961 33 K CA -0.504 55.832 56.287 0.081 0.000 0.833 33 K CB 1.379 33.909 32.500 0.050 0.000 1.102 33 K HN 0.765 nan 8.250 nan 0.000 0.436 34 I N 5.509 126.020 120.570 -0.099 0.000 2.389 34 I HA 0.305 4.475 4.170 0.000 0.000 0.288 34 I C -0.742 175.298 176.117 -0.129 0.000 0.999 34 I CA -1.133 60.063 61.300 -0.174 0.000 1.129 34 I CB 1.779 39.601 38.000 -0.297 0.000 1.288 34 I HN 0.356 nan 8.210 nan 0.000 0.444 35 V N 2.380 122.236 119.914 -0.097 0.000 2.841 35 V HA 0.761 4.881 4.120 0.000 0.000 0.310 35 V C -0.132 175.848 176.094 -0.189 0.000 1.090 35 V CA -0.570 61.625 62.300 -0.175 0.000 0.930 35 V CB 1.579 33.300 31.823 -0.170 0.000 1.014 35 V HN 0.753 nan 8.190 nan 0.000 0.425 36 S N 3.093 118.605 115.700 -0.314 0.000 2.608 36 S HA 0.889 5.359 4.470 0.000 0.000 0.291 36 S C -1.078 173.215 174.600 -0.510 0.000 1.146 36 S CA -0.525 57.540 58.200 -0.225 0.000 1.043 36 S CB 1.377 64.481 63.200 -0.159 0.000 1.037 36 S HN 0.702 nan 8.310 nan 0.000 0.520 37 F N 0.345 120.213 119.950 -0.137 0.000 2.536 37 F HA 0.453 4.980 4.527 -0.000 0.000 0.322 37 F C 0.158 175.636 175.800 -0.537 0.000 1.144 37 F CA -0.503 57.280 58.000 -0.361 0.000 0.924 37 F CB 2.529 41.248 39.000 -0.468 0.000 1.181 37 F HN 0.551 nan 8.300 nan 0.000 0.438 38 T N 4.186 118.506 114.554 -0.391 0.000 2.770 38 T HA 0.617 4.968 4.350 0.000 0.000 0.283 38 T C -0.966 173.604 174.700 -0.216 0.000 0.988 38 T CA -0.459 61.474 62.100 -0.279 0.000 0.957 38 T CB 0.386 69.062 68.868 -0.320 0.000 0.930 38 T HN 0.172 nan 8.240 nan 0.000 0.443 39 F N 2.143 122.285 119.950 0.321 0.000 2.520 39 F HA 0.506 5.033 4.527 0.000 0.000 0.322 39 F C 0.682 176.709 175.800 0.380 0.000 1.103 39 F CA -1.378 56.824 58.000 0.336 0.000 0.926 39 F CB 1.366 40.485 39.000 0.199 0.000 1.154 39 F HN 0.086 nan 8.300 nan 0.000 0.453 40 K N 1.415 122.088 120.400 0.455 0.000 2.154 40 K HA 0.547 4.867 4.320 0.000 0.000 0.264 40 K C -0.089 176.596 176.600 0.142 0.000 1.008 40 K CA -0.516 55.862 56.287 0.152 0.000 0.937 40 K CB 1.233 33.775 32.500 0.070 0.000 1.002 40 K HN 0.770 nan 8.250 nan 0.000 0.469 41 A N 0.605 123.443 122.820 0.031 0.000 2.566 41 A HA 0.343 4.663 4.320 0.000 0.000 0.245 41 A C 1.253 178.852 177.584 0.024 0.000 1.056 41 A CA 1.189 53.236 52.037 0.016 0.000 0.757 41 A CB -0.783 18.204 19.000 -0.021 0.000 0.979 41 A HN 0.897 nan 8.150 nan 0.000 0.508 42 G N 1.439 110.246 108.800 0.011 0.000 2.258 42 G HA2 -0.213 3.747 3.960 0.000 0.000 0.233 42 G HA3 -0.213 3.747 3.960 0.000 0.000 0.233 42 G C 0.306 175.231 174.900 0.041 0.000 1.006 42 G CA 0.408 45.516 45.100 0.013 0.000 0.620 42 G HN 0.928 nan 8.290 nan 0.000 0.511 43 Q N 0.901 120.764 119.800 0.106 0.000 2.312 43 Q HA 0.552 4.892 4.340 0.000 0.000 0.236 43 Q C 0.259 176.295 176.000 0.060 0.000 0.965 43 Q CA 0.408 56.337 55.803 0.210 0.000 0.894 43 Q CB 0.875 29.874 28.738 0.435 0.000 1.225 43 Q HN 0.745 nan 8.270 nan 0.000 0.478 44 E N 0.588 120.860 120.200 0.120 0.000 2.413 44 E HA 0.400 4.750 4.350 0.000 0.000 0.277 44 E C -1.664 174.909 176.600 -0.045 0.000 0.958 44 E CA -0.953 55.347 56.400 -0.167 0.000 0.779 44 E CB 1.040 30.668 29.700 -0.120 0.000 1.278 44 E HN 0.332 nan 8.360 nan 0.000 0.456 45 L N 2.662 123.719 121.223 -0.278 0.000 2.259 45 L HA 0.456 4.796 4.340 0.000 0.000 0.288 45 L C -2.597 174.200 176.870 -0.121 0.000 1.051 45 L CA -1.863 52.755 54.840 -0.369 0.000 0.824 45 L CB 0.547 42.325 42.059 -0.468 0.000 1.206 45 L HN 0.416 nan 8.230 nan 0.000 0.429 46 P HA -0.024 nan 4.420 nan 0.000 0.265 46 P C -0.584 176.779 177.300 0.105 0.000 1.187 46 P CA -0.143 62.991 63.100 0.056 0.000 0.766 46 P CB 0.391 32.147 31.700 0.093 0.000 0.820 47 V N 5.343 125.274 119.914 0.027 0.000 2.617 47 V HA 0.059 4.179 4.120 0.000 0.000 0.304 47 V C 0.787 176.860 176.094 -0.034 0.000 1.040 47 V CA 0.949 63.218 62.300 -0.052 0.000 1.149 47 V CB -0.875 30.905 31.823 -0.072 0.000 0.914 47 V HN 0.762 nan 8.190 nan 0.000 0.487 48 H N 2.293 121.173 119.070 -0.316 0.000 2.990 48 H HA 0.834 5.391 4.556 0.000 0.000 0.336 48 H C -0.860 174.156 175.328 -0.519 0.000 1.306 48 H CA -0.535 55.314 56.048 -0.333 0.000 1.118 48 H CB 2.027 31.650 29.762 -0.230 0.000 1.856 48 H HN 0.632 nan 8.280 nan 0.000 0.538 49 S N 0.171 115.722 115.700 -0.248 0.000 2.595 49 S HA 0.434 4.905 4.470 0.000 0.000 0.270 49 S C -1.871 172.672 174.600 -0.096 0.000 1.145 49 S CA -0.963 57.183 58.200 -0.090 0.000 0.825 49 S CB 2.029 65.196 63.200 -0.055 0.000 1.107 49 S HN 0.858 nan 8.310 nan 0.000 0.461 50 H N 0.563 119.694 119.070 0.102 0.000 2.589 50 H HA 0.538 5.094 4.556 -0.000 0.000 0.351 50 H C -0.752 174.615 175.328 0.064 0.000 1.074 50 H CA -0.786 55.313 56.048 0.085 0.000 1.203 50 H CB 1.030 30.854 29.762 0.104 0.000 1.558 50 H HN 0.543 nan 8.280 nan 0.000 0.522 51 N N 4.087 122.873 118.700 0.143 0.000 2.971 51 N HA 0.147 4.887 4.740 0.000 0.000 0.294 51 N C -0.579 174.986 175.510 0.091 0.000 1.210 51 N CA 0.245 53.349 53.050 0.092 0.000 1.157 51 N CB -0.350 38.169 38.487 0.054 0.000 1.450 51 N HN 0.498 nan 8.380 nan 0.000 0.527 52 I N -2.082 118.547 120.570 0.098 0.000 3.095 52 I HA 0.393 4.564 4.170 0.000 0.000 0.310 52 I C 0.070 176.220 176.117 0.054 0.000 1.196 52 I CA -1.212 60.129 61.300 0.068 0.000 0.985 52 I CB 1.731 39.769 38.000 0.063 0.000 1.250 52 I HN -0.205 nan 8.210 nan 0.000 0.446 53 E N 2.059 122.280 120.200 0.035 0.000 2.390 53 E HA 0.611 4.961 4.350 0.000 0.000 0.261 53 E C 0.239 176.852 176.600 0.022 0.000 1.076 53 E CA 0.380 56.795 56.400 0.025 0.000 0.905 53 E CB 1.231 30.941 29.700 0.017 0.000 0.984 53 E HN 0.946 nan 8.360 nan 0.000 0.427 54 G N 1.426 110.234 108.800 0.015 0.000 2.340 54 G HA2 0.055 4.015 3.960 0.000 0.000 0.527 54 G HA3 0.055 4.015 3.960 0.000 0.000 0.527 54 G C -1.169 173.729 174.900 -0.003 0.000 1.381 54 G CA -0.875 44.231 45.100 0.010 0.000 1.001 54 G HN 0.384 nan 8.290 nan 0.000 0.626 55 E N -1.424 118.769 120.200 -0.012 0.000 2.410 55 E HA 0.756 5.106 4.350 0.000 0.000 0.269 55 E C -0.414 176.153 176.600 -0.055 0.000 0.937 55 E CA -0.944 55.430 56.400 -0.043 0.000 0.793 55 E CB 2.600 32.276 29.700 -0.039 0.000 1.314 55 E HN 0.907 nan 8.360 nan 0.000 0.447 56 L N -0.627 120.525 121.223 -0.118 0.000 2.376 56 L HA 0.723 5.063 4.340 0.000 0.000 0.258 56 L C -1.181 175.606 176.870 -0.140 0.000 1.013 56 L CA -1.077 53.689 54.840 -0.123 0.000 0.822 56 L CB 1.830 43.775 42.059 -0.190 0.000 1.388 56 L HN 0.523 nan 8.230 nan 0.000 0.413 57 N N 0.662 119.303 118.700 -0.100 0.000 2.238 57 N HA 0.717 5.458 4.740 0.000 0.000 0.302 57 N C -1.555 173.908 175.510 -0.078 0.000 1.072 57 N CA -0.679 52.305 53.050 -0.110 0.000 0.792 57 N CB 2.193 40.638 38.487 -0.071 0.000 1.425 57 N HN 0.776 nan 8.380 nan 0.000 0.478 58 I N 1.707 122.216 120.570 -0.101 0.000 2.410 58 I HA 0.377 4.547 4.170 0.000 0.000 0.286 58 I C -0.850 175.322 176.117 0.092 0.000 1.009 58 I CA -1.242 60.070 61.300 0.020 0.000 1.111 58 I CB 1.820 39.851 38.000 0.051 0.000 1.262 58 I HN 0.307 nan 8.210 nan 0.000 0.443 59 V N 6.952 126.943 119.914 0.128 0.000 2.398 59 V HA 0.286 4.406 4.120 0.000 0.000 0.286 59 V C 0.160 176.358 176.094 0.175 0.000 1.026 59 V CA -0.781 61.602 62.300 0.139 0.000 0.868 59 V CB 2.024 33.893 31.823 0.076 0.000 0.982 59 V HN 0.388 nan 8.190 nan 0.000 0.443 60 V N 6.825 126.849 119.914 0.184 0.000 2.356 60 V HA 0.170 4.290 4.120 0.000 0.000 0.258 60 V C 1.133 177.285 176.094 0.097 0.000 1.065 60 V CA 0.065 62.444 62.300 0.131 0.000 0.935 60 V CB 0.537 32.398 31.823 0.065 0.000 1.061 60 V HN 0.757 nan 8.190 nan 0.000 0.484 61 L N 2.468 123.749 121.223 0.097 0.000 2.179 61 L HA 0.203 4.543 4.340 0.000 0.000 0.208 61 L C 0.926 177.838 176.870 0.069 0.000 1.096 61 L CA 0.917 55.801 54.840 0.073 0.000 0.779 61 L CB 0.095 42.192 42.059 0.063 0.000 0.922 61 L HN 0.644 nan 8.230 nan 0.000 0.443 62 E N -1.074 119.178 120.200 0.086 0.000 2.352 62 E HA 0.508 4.858 4.350 0.000 0.000 0.280 62 E C -0.281 176.378 176.600 0.099 0.000 0.930 62 E CA 0.235 56.688 56.400 0.089 0.000 0.765 62 E CB 1.664 31.425 29.700 0.102 0.000 1.219 62 E HN 0.175 nan 8.360 nan 0.000 0.434 63 G N 1.627 110.472 108.800 0.076 0.000 2.741 63 G HA2 0.046 4.006 3.960 0.000 0.000 0.222 63 G HA3 0.046 4.006 3.960 0.000 0.000 0.222 63 G C -0.748 174.163 174.900 0.017 0.000 1.364 63 G CA -0.105 45.030 45.100 0.058 0.000 0.866 63 G HN 1.091 nan 8.290 nan 0.000 0.555 64 E N -1.264 118.929 120.200 -0.012 0.000 2.343 64 E HA 0.923 5.273 4.350 0.000 0.000 0.270 64 E C 0.426 176.962 176.600 -0.107 0.000 0.895 64 E CA 0.419 56.780 56.400 -0.065 0.000 0.767 64 E CB 1.532 31.198 29.700 -0.058 0.000 1.248 64 E HN 2.548 nan 8.360 nan 0.000 0.440 65 G N -0.032 108.656 108.800 -0.187 0.000 2.694 65 G HA2 0.561 4.521 3.960 0.000 0.000 0.246 65 G HA3 0.561 4.521 3.960 0.000 0.000 0.246 65 G C -1.378 173.337 174.900 -0.309 0.000 1.205 65 G CA -0.686 44.270 45.100 -0.240 0.000 0.891 65 G HN 0.669 nan 8.290 nan 0.000 0.515 66 E N -0.571 119.418 120.200 -0.352 0.000 2.308 66 E HA 0.462 4.812 4.350 0.000 0.000 0.275 66 E C -1.647 174.748 176.600 -0.342 0.000 0.890 66 E CA -0.608 55.593 56.400 -0.331 0.000 0.754 66 E CB 2.569 32.164 29.700 -0.175 0.000 1.207 66 E HN 0.193 nan 8.360 nan 0.000 0.426 67 F N 1.239 121.145 119.950 -0.073 0.000 2.427 67 F HA 0.257 4.784 4.527 0.000 0.000 0.352 67 F C 0.271 176.031 175.800 -0.066 0.000 1.100 67 F CA -0.708 57.249 58.000 -0.071 0.000 1.191 67 F CB 0.811 39.782 39.000 -0.048 0.000 1.128 67 F HN 0.095 nan 8.300 nan 0.000 0.533 68 V N 3.102 123.085 119.914 0.115 0.000 2.459 68 V HA 0.767 4.887 4.120 0.000 0.000 0.295 68 V C 0.437 176.551 176.094 0.034 0.000 1.029 68 V CA -0.579 61.742 62.300 0.036 0.000 0.874 68 V CB 1.037 32.850 31.823 -0.017 0.000 0.985 68 V HN 0.939 nan 8.190 nan 0.000 0.438 69 G N 2.226 111.038 108.800 0.020 0.000 3.008 69 G HA2 0.413 4.373 3.960 0.000 0.000 0.181 69 G HA3 0.413 4.373 3.960 0.000 0.000 0.181 69 G C -0.925 173.967 174.900 -0.013 0.000 1.309 69 G CA -0.415 44.688 45.100 0.005 0.000 1.009 69 G HN 0.598 nan 8.290 nan 0.000 0.584 70 D N -1.105 119.287 120.400 -0.013 0.000 2.372 70 D HA 0.411 5.051 4.640 0.000 0.000 0.243 70 D C 1.330 177.622 176.300 -0.013 0.000 1.121 70 D CA 1.238 55.227 54.000 -0.018 0.000 0.898 70 D CB 0.718 41.509 40.800 -0.015 0.000 1.202 70 D HN 1.089 nan 8.370 nan 0.000 0.428 71 G N 2.668 111.459 108.800 -0.014 0.000 2.225 71 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 71 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 71 G C 0.346 175.239 174.900 -0.011 0.000 1.024 71 G CA 0.644 45.737 45.100 -0.011 0.000 0.784 71 G HN 0.820 nan 8.290 nan 0.000 0.507 72 D N -2.482 117.910 120.400 -0.013 0.000 2.945 72 D HA -0.094 4.546 4.640 0.000 0.000 0.225 72 D C 1.005 177.300 176.300 -0.010 0.000 1.158 72 D CA 1.603 55.595 54.000 -0.013 0.000 0.805 72 D CB -1.500 39.292 40.800 -0.013 0.000 1.098 72 D HN 1.746 nan 8.370 nan 0.000 0.426 73 A N 0.291 123.108 122.820 -0.005 0.000 2.440 73 A HA 0.532 4.852 4.320 0.000 0.000 0.251 73 A C 0.629 178.217 177.584 0.008 0.000 1.089 73 A CA 0.050 52.087 52.037 0.001 0.000 0.779 73 A CB 0.569 19.571 19.000 0.004 0.000 1.022 73 A HN 0.693 nan 8.150 nan 0.000 0.492 74 V N 0.893 120.812 119.914 0.007 0.000 2.680 74 V HA 0.823 4.943 4.120 0.000 0.000 0.309 74 V C -0.490 175.619 176.094 0.025 0.000 1.052 74 V CA -0.810 61.496 62.300 0.010 0.000 0.908 74 V CB 1.449 33.261 31.823 -0.019 0.000 1.001 74 V HN 0.665 nan 8.190 nan 0.000 0.431 75 I N 3.893 124.496 120.570 0.054 0.000 2.465 75 I HA 0.515 4.686 4.170 0.000 0.000 0.291 75 I C -2.560 173.558 176.117 0.003 0.000 1.014 75 I CA -2.247 59.099 61.300 0.076 0.000 1.093 75 I CB 2.768 40.883 38.000 0.192 0.000 1.267 75 I HN 0.465 nan 8.210 nan 0.000 0.431 76 P HA 0.079 nan 4.420 nan 0.000 0.265 76 P C -0.842 176.338 177.300 -0.199 0.000 1.193 76 P CA -0.162 62.871 63.100 -0.111 0.000 0.765 76 P CB 0.667 32.330 31.700 -0.061 0.000 0.823 77 A N 5.011 127.597 122.820 -0.389 0.000 2.938 77 A HA 0.461 4.781 4.320 0.000 0.000 0.344 77 A C -2.329 175.068 177.584 -0.312 0.000 1.142 77 A CA -1.464 50.191 52.037 -0.637 0.000 0.841 77 A CB 0.183 18.284 19.000 -1.499 0.000 1.083 77 A HN 0.326 nan 8.150 nan 0.000 0.479 78 P HA 0.144 nan 4.420 nan 0.000 0.275 78 P C -0.097 177.182 177.300 -0.035 0.000 1.266 78 P CA -0.605 62.451 63.100 -0.072 0.000 0.793 78 P CB 0.658 32.338 31.700 -0.033 0.000 1.074 79 R N -0.129 120.366 120.500 -0.008 0.000 2.538 79 R HA 0.218 4.558 4.340 0.000 0.000 0.282 79 R C 1.176 177.496 176.300 0.034 0.000 1.009 79 R CA 1.367 57.478 56.100 0.020 0.000 1.063 79 R CB -1.006 29.308 30.300 0.025 0.000 0.945 79 R HN 0.858 nan 8.270 nan 0.000 0.414 80 G N 1.933 110.765 108.800 0.053 0.000 2.162 80 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 80 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 80 G C 0.052 175.003 174.900 0.084 0.000 0.976 80 G CA 0.166 45.303 45.100 0.061 0.000 0.655 80 G HN 0.913 nan 8.290 nan 0.000 0.533 81 A N -0.733 122.156 122.820 0.114 0.000 2.388 81 A HA 0.743 5.063 4.320 0.000 0.000 0.257 81 A C 0.309 178.062 177.584 0.282 0.000 1.095 81 A CA 0.386 52.543 52.037 0.200 0.000 0.791 81 A CB 1.627 20.766 19.000 0.230 0.000 1.029 81 A HN 1.650 nan 8.150 nan 0.000 0.489 82 V N 4.342 124.374 119.914 0.196 0.000 2.531 82 V HA 0.584 4.704 4.120 0.000 0.000 0.301 82 V C -1.085 174.903 176.094 -0.177 0.000 1.034 82 V CA -0.726 61.608 62.300 0.057 0.000 0.865 82 V CB 1.382 33.213 31.823 0.013 0.000 0.995 82 V HN 0.947 nan 8.190 nan 0.000 0.424 83 L N 7.824 128.716 121.223 -0.551 0.000 2.289 83 L HA 0.744 5.084 4.340 0.000 0.000 0.285 83 L C -0.715 175.910 176.870 -0.408 0.000 1.049 83 L CA 0.244 54.600 54.840 -0.806 0.000 0.804 83 L CB 1.714 42.861 42.059 -1.520 0.000 1.195 83 L HN 0.517 nan 8.230 nan 0.000 0.428 84 V N 4.990 124.734 119.914 -0.283 0.000 2.448 84 V HA 0.948 5.068 4.120 0.000 0.000 0.295 84 V C -0.057 175.926 176.094 -0.185 0.000 1.025 84 V CA -0.119 62.067 62.300 -0.190 0.000 0.859 84 V CB 0.962 32.714 31.823 -0.118 0.000 0.988 84 V HN 1.028 nan 8.190 nan 0.000 0.431 85 A N 6.243 128.952 122.820 -0.187 0.000 2.594 85 A HA 0.952 5.272 4.320 0.000 0.000 0.295 85 A C -3.225 174.275 177.584 -0.140 0.000 1.071 85 A CA -1.691 50.249 52.037 -0.163 0.000 0.685 85 A CB 2.165 21.044 19.000 -0.201 0.000 1.285 85 A HN 0.582 nan 8.150 nan 0.000 0.405 86 P HA 0.265 nan 4.420 nan 0.000 0.269 86 P C 0.785 178.062 177.300 -0.038 0.000 1.209 86 P CA -0.149 62.924 63.100 -0.045 0.000 0.776 86 P CB 0.425 32.119 31.700 -0.010 0.000 0.876 87 I N 1.276 121.842 120.570 -0.005 0.000 2.264 87 I HA -0.279 3.891 4.170 0.000 0.000 0.248 87 I C 2.007 178.252 176.117 0.214 0.000 1.111 87 I CA 2.090 63.448 61.300 0.096 0.000 1.382 87 I CB -0.532 37.522 38.000 0.090 0.000 1.060 87 I HN 0.400 nan 8.210 nan 0.000 0.418 88 S N -1.165 114.609 115.700 0.123 0.000 2.489 88 S HA -0.008 4.462 4.470 0.000 0.000 0.228 88 S C 1.029 175.675 174.600 0.077 0.000 0.995 88 S CA 0.137 58.397 58.200 0.101 0.000 0.934 88 S CB -0.669 62.570 63.200 0.064 0.000 0.771 88 S HN 0.260 nan 8.310 nan 0.000 0.522 89 T N 4.841 119.447 114.554 0.088 0.000 2.832 89 T HA 0.382 4.732 4.350 0.000 0.000 0.296 89 T C -2.753 172.007 174.700 0.101 0.000 0.968 89 T CA -1.199 60.940 62.100 0.065 0.000 1.107 89 T CB 1.049 69.939 68.868 0.037 0.000 0.916 89 T HN 0.128 nan 8.240 nan 0.000 0.517 90 P HA 0.038 nan 4.420 nan 0.000 0.262 90 P C -0.489 176.758 177.300 -0.089 0.000 1.182 90 P CA 0.192 63.223 63.100 -0.115 0.000 0.761 90 P CB 0.172 31.820 31.700 -0.086 0.000 0.795 91 H N 1.326 120.253 119.070 -0.238 0.000 2.954 91 H HA 0.796 5.352 4.556 0.000 0.000 0.361 91 H C -0.629 174.522 175.328 -0.296 0.000 1.122 91 H CA -1.140 54.760 56.048 -0.246 0.000 1.217 91 H CB 1.716 31.322 29.762 -0.261 0.000 1.776 91 H HN 0.550 nan 8.280 nan 0.000 0.533 92 G N 0.354 109.126 108.800 -0.047 0.000 2.687 92 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 92 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 92 G C -1.740 173.155 174.900 -0.008 0.000 1.420 92 G CA -0.674 44.404 45.100 -0.037 0.000 0.796 92 G HN 0.536 nan 8.290 nan 0.000 0.485 93 V N -0.121 119.720 119.914 -0.121 0.000 2.808 93 V HA 0.686 4.806 4.120 0.000 0.000 0.308 93 V C -0.410 175.423 176.094 -0.434 0.000 1.099 93 V CA -0.838 61.328 62.300 -0.223 0.000 0.920 93 V CB 1.990 33.672 31.823 -0.236 0.000 1.014 93 V HN 0.837 nan 8.190 nan 0.000 0.425 94 R N 2.494 122.759 120.500 -0.393 0.000 2.480 94 R HA 0.800 5.140 4.340 0.000 0.000 0.306 94 R C -0.411 175.654 176.300 -0.391 0.000 0.958 94 R CA -0.385 55.493 56.100 -0.371 0.000 0.861 94 R CB 1.786 31.963 30.300 -0.206 0.000 1.171 94 R HN 0.935 nan 8.270 nan 0.000 0.445 95 A N 3.681 126.259 122.820 -0.403 0.000 2.320 95 A HA 0.319 4.639 4.320 0.000 0.000 0.287 95 A C 0.569 178.077 177.584 -0.127 0.000 1.181 95 A CA -0.598 51.294 52.037 -0.241 0.000 0.831 95 A CB 1.251 20.183 19.000 -0.113 0.000 1.102 95 A HN 0.630 nan 8.150 nan 0.000 0.513 96 V N 2.166 122.019 119.914 -0.102 0.000 2.341 96 V HA -0.006 4.115 4.120 0.000 0.000 0.240 96 V C 1.702 177.772 176.094 -0.040 0.000 1.035 96 V CA 2.172 64.430 62.300 -0.070 0.000 1.033 96 V CB -0.562 31.216 31.823 -0.075 0.000 0.678 96 V HN 1.009 nan 8.190 nan 0.000 0.464 97 T N -2.302 112.235 114.554 -0.028 0.000 2.884 97 T HA 0.338 4.688 4.350 0.000 0.000 0.277 97 T C -0.239 174.475 174.700 0.024 0.000 0.976 97 T CA -0.732 61.362 62.100 -0.010 0.000 0.956 97 T CB 1.197 70.064 68.868 -0.002 0.000 1.113 97 T HN 0.123 nan 8.240 nan 0.000 0.554 101 V N 0.983 121.043 119.914 0.243 0.000 3.001 101 V HA 0.806 4.926 4.120 0.000 0.000 0.314 101 V C -1.530 174.684 176.094 0.200 0.000 1.099 101 V CA -1.019 61.427 62.300 0.244 0.000 0.989 101 V CB 1.802 33.826 31.823 0.335 0.000 1.040 101 V HN 0.652 nan 8.190 nan 0.000 0.434 102 L N 3.227 124.543 121.223 0.154 0.000 2.333 102 L HA 0.817 5.157 4.340 0.000 0.000 0.280 102 L C -0.632 176.308 176.870 0.117 0.000 1.004 102 L CA -0.198 54.699 54.840 0.095 0.000 0.820 102 L CB 1.786 43.861 42.059 0.026 0.000 1.247 102 L HN 0.700 nan 8.230 nan 0.000 0.416 103 V N 3.575 123.571 119.914 0.137 0.000 2.448 103 V HA 0.623 4.743 4.120 0.000 0.000 0.295 103 V C -0.211 175.899 176.094 0.028 0.000 1.025 103 V CA -0.465 61.911 62.300 0.126 0.000 0.859 103 V CB 1.888 33.877 31.823 0.277 0.000 0.988 103 V HN 0.828 nan 8.190 nan 0.000 0.431 104 T N 6.193 120.733 114.554 -0.023 0.000 2.812 104 T HA 0.691 5.041 4.350 0.000 0.000 0.282 104 T C -0.440 174.254 174.700 -0.009 0.000 0.990 104 T CA -0.161 61.890 62.100 -0.082 0.000 0.960 104 T CB 1.051 69.830 68.868 -0.149 0.000 0.948 104 T HN 0.401 nan 8.240 nan 0.000 0.438 105 I N 2.575 123.164 120.570 0.031 0.000 2.389 105 I HA 0.715 4.885 4.170 0.000 0.000 0.288 105 I C -0.114 176.075 176.117 0.119 0.000 0.999 105 I CA -0.878 60.454 61.300 0.054 0.000 1.129 105 I CB 1.595 39.625 38.000 0.049 0.000 1.288 105 I HN 0.697 nan 8.210 nan 0.000 0.444 106 A N 7.522 130.401 122.820 0.098 0.000 2.414 106 A HA 0.811 5.131 4.320 0.000 0.000 0.286 106 A C -2.813 174.801 177.584 0.050 0.000 1.073 106 A CA -1.464 50.641 52.037 0.113 0.000 0.727 106 A CB 0.967 20.059 19.000 0.153 0.000 1.215 106 A HN 0.368 nan 8.150 nan 0.000 0.430 107 P HA 0.348 nan 4.420 nan 0.000 0.272 107 P C -2.619 174.709 177.300 0.047 0.000 1.240 107 P CA -0.996 62.128 63.100 0.040 0.000 0.791 107 P CB -0.025 31.686 31.700 0.017 0.000 0.978 108 P HA 0.078 nan 4.420 nan 0.000 0.274 108 P C -1.430 175.870 177.300 -0.001 0.000 1.231 108 P CA -0.368 62.756 63.100 0.040 0.000 0.790 108 P CB 0.581 32.316 31.700 0.060 0.000 0.951 109 I N 0.000 120.544 120.570 -0.043 0.000 2.984 109 I HA 0.000 4.170 4.170 0.000 0.000 0.288 109 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 109 I CB 0.000 37.867 38.000 -0.222 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494