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 3l9k_1_C DATA FIRST_RESID 3 DATA SEQUENCE QEVEETLKRI QSHKGVVGTI VVNNEGIPVK STLDNTTTVQ YAGLMSQLAD DATA SEQUENCE KARSVVRDLD PSNDMTFLRV RSKKHEIMVA PDKDFILIVI QNPTD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 3 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 4 E N -0.177 120.009 120.200 -0.023 0.000 2.273 4 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 4 E C 1.757 178.337 176.600 -0.034 0.000 1.002 4 E CA 1.450 57.834 56.400 -0.027 0.000 0.828 4 E CB 0.021 29.705 29.700 -0.026 0.000 0.747 4 E HN 0.448 nan 8.360 nan 0.000 0.491 5 V N 1.104 120.995 119.914 -0.038 0.000 2.307 5 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 5 V C 1.773 177.837 176.094 -0.049 0.000 1.045 5 V CA 2.010 64.281 62.300 -0.049 0.000 1.024 5 V CB -0.196 31.593 31.823 -0.056 0.000 0.651 5 V HN 0.182 nan 8.190 nan 0.000 0.449 6 E N -0.016 120.159 120.200 -0.041 0.000 2.112 6 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 6 E C 2.137 178.717 176.600 -0.032 0.000 0.979 6 E CA 0.962 57.340 56.400 -0.037 0.000 0.814 6 E CB -0.202 29.480 29.700 -0.031 0.000 0.762 6 E HN 0.718 nan 8.360 nan 0.000 0.460 7 E N 0.099 120.282 120.200 -0.029 0.000 2.482 7 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 7 E C 0.927 177.510 176.600 -0.028 0.000 1.047 7 E CA 0.946 57.331 56.400 -0.025 0.000 0.869 7 E CB 0.213 29.900 29.700 -0.021 0.000 0.836 7 E HN 0.109 nan 8.360 nan 0.000 0.520 8 T N 0.397 114.930 114.554 -0.036 0.000 3.071 8 T HA 0.080 4.429 4.350 -0.000 0.000 0.239 8 T C 1.570 176.243 174.700 -0.045 0.000 0.997 8 T CA -0.073 62.002 62.100 -0.042 0.000 1.134 8 T CB -0.054 68.786 68.868 -0.048 0.000 0.928 8 T HN 0.084 nan 8.240 nan 0.000 0.453 9 L N 1.450 122.644 121.223 -0.048 0.000 2.261 9 L HA -0.021 4.318 4.340 -0.000 0.000 0.216 9 L C 2.230 179.077 176.870 -0.038 0.000 1.114 9 L CA 1.484 56.294 54.840 -0.049 0.000 0.777 9 L CB -0.108 41.917 42.059 -0.056 0.000 0.910 9 L HN 0.095 nan 8.230 nan 0.000 0.440 10 K N -0.936 119.445 120.400 -0.031 0.000 2.276 10 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 10 K C 2.147 178.739 176.600 -0.014 0.000 1.052 10 K CA 0.121 56.395 56.287 -0.022 0.000 0.984 10 K CB 0.130 32.618 32.500 -0.020 0.000 0.836 10 K HN 0.146 nan 8.250 nan 0.000 0.490 11 R N 0.484 120.974 120.500 -0.018 0.000 2.200 11 R HA -0.031 4.308 4.340 -0.000 0.000 0.234 11 R C 1.986 178.281 176.300 -0.007 0.000 1.127 11 R CA 1.028 57.121 56.100 -0.011 0.000 0.989 11 R CB -0.049 30.236 30.300 -0.025 0.000 0.869 11 R HN 0.273 nan 8.270 nan 0.000 0.459 12 I N -0.638 119.920 120.570 -0.019 0.000 2.429 12 I HA -0.171 3.999 4.170 -0.000 0.000 0.247 12 I C 2.256 178.389 176.117 0.026 0.000 1.099 12 I CA 0.548 61.839 61.300 -0.016 0.000 1.422 12 I CB -0.003 37.975 38.000 -0.038 0.000 1.112 12 I HN 0.034 nan 8.210 nan 0.000 0.430 13 Q N 1.232 121.034 119.800 0.004 0.000 2.443 13 Q HA -0.172 4.167 4.340 -0.000 0.000 0.213 13 Q C 1.569 177.581 176.000 0.021 0.000 0.982 13 Q CA 1.890 57.695 55.803 0.004 0.000 0.894 13 Q CB -0.205 28.525 28.738 -0.014 0.000 0.947 13 Q HN 0.521 nan 8.270 nan 0.000 0.480 14 S N -2.030 113.694 115.700 0.040 0.000 2.650 14 S HA 0.116 4.586 4.470 -0.000 0.000 0.240 14 S C 0.187 174.834 174.600 0.079 0.000 1.007 14 S CA -0.703 57.521 58.200 0.040 0.000 0.984 14 S CB -0.346 62.869 63.200 0.025 0.000 0.910 14 S HN 0.507 nan 8.310 nan 0.000 0.509 15 H N 2.592 121.654 119.070 -0.013 0.000 2.928 15 H HA 0.158 4.715 4.556 0.001 0.000 0.338 15 H C -0.190 175.135 175.328 -0.004 0.000 1.047 15 H CA 0.039 56.083 56.048 -0.007 0.000 1.435 15 H CB 0.438 30.196 29.762 -0.006 0.000 1.428 15 H HN 0.216 nan 8.280 nan 0.000 0.590 16 K N 2.883 123.086 120.400 -0.327 0.000 2.434 16 K HA -0.168 4.151 4.320 -0.000 0.000 0.266 16 K C 0.984 177.448 176.600 -0.227 0.000 1.096 16 K CA 1.238 57.350 56.287 -0.291 0.000 1.182 16 K CB -0.116 32.180 32.500 -0.340 0.000 0.813 16 K HN 0.974 nan 8.250 nan 0.000 0.490 17 G N 1.259 110.004 108.800 -0.093 0.000 2.157 17 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 17 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 17 G C 0.032 174.930 174.900 -0.003 0.000 0.982 17 G CA -0.101 44.975 45.100 -0.041 0.000 0.650 17 G HN 0.438 nan 8.290 nan 0.000 0.527 18 V N 0.841 120.759 119.914 0.007 0.000 2.465 18 V HA 0.468 4.587 4.120 -0.000 0.000 0.279 18 V C 1.499 177.587 176.094 -0.010 0.000 1.045 18 V CA 0.017 62.329 62.300 0.019 0.000 0.938 18 V CB 1.583 33.434 31.823 0.047 0.000 0.986 18 V HN 0.081 nan 8.190 nan 0.000 0.467 19 V N 3.347 123.241 119.914 -0.033 0.000 2.581 19 V HA 0.427 4.547 4.120 -0.000 0.000 0.240 19 V C 1.042 177.091 176.094 -0.075 0.000 1.054 19 V CA 1.402 63.674 62.300 -0.047 0.000 1.076 19 V CB 0.263 32.054 31.823 -0.052 0.000 0.748 19 V HN 0.948 nan 8.190 nan 0.000 0.474 20 G N -1.190 107.543 108.800 -0.113 0.000 2.708 20 G HA2 0.627 4.587 3.960 -0.000 0.000 0.289 20 G HA3 0.627 4.587 3.960 -0.000 0.000 0.289 20 G C -1.433 173.392 174.900 -0.126 0.000 1.416 20 G CA -0.229 44.788 45.100 -0.137 0.000 0.829 20 G HN 0.018 nan 8.290 nan 0.000 0.480 21 T N 0.087 114.570 114.554 -0.118 0.000 3.041 21 T HA 0.596 4.946 4.350 -0.000 0.000 0.321 21 T C -0.941 173.707 174.700 -0.086 0.000 1.184 21 T CA -0.209 61.838 62.100 -0.087 0.000 1.050 21 T CB 1.264 70.096 68.868 -0.059 0.000 1.159 21 T HN 0.529 nan 8.240 nan 0.000 0.469 22 I N 1.768 122.298 120.570 -0.067 0.000 2.802 22 I HA 0.637 4.807 4.170 -0.000 0.000 0.298 22 I C -1.017 175.085 176.117 -0.025 0.000 1.176 22 I CA -1.272 59.999 61.300 -0.049 0.000 1.025 22 I CB 2.495 40.469 38.000 -0.043 0.000 1.243 22 I HN 0.288 nan 8.210 nan 0.000 0.424 23 V N 5.252 125.151 119.914 -0.025 0.000 2.604 23 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 23 V C -0.230 175.880 176.094 0.025 0.000 1.043 23 V CA -0.616 61.673 62.300 -0.019 0.000 0.888 23 V CB 2.305 34.072 31.823 -0.093 0.000 0.995 23 V HN 0.479 nan 8.190 nan 0.000 0.429 24 V N 2.972 122.937 119.914 0.085 0.000 3.156 24 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 24 V C -1.011 175.224 176.094 0.234 0.000 1.208 24 V CA -0.682 61.691 62.300 0.123 0.000 1.063 24 V CB 2.791 34.674 31.823 0.100 0.000 1.098 24 V HN 1.089 nan 8.190 nan 0.000 0.452 25 N N 0.023 118.841 118.700 0.196 0.000 2.577 25 N HA 0.250 4.990 4.740 -0.000 0.000 0.285 25 N C 0.337 175.880 175.510 0.055 0.000 1.309 25 N CA -0.316 52.838 53.050 0.172 0.000 0.798 25 N CB 0.241 38.827 38.487 0.165 0.000 1.463 25 N HN 0.575 nan 8.380 nan 0.000 0.518 26 N N 0.241 118.925 118.700 -0.026 0.000 2.165 26 N HA -0.301 4.439 4.740 -0.000 0.000 0.198 26 N C 0.509 176.018 175.510 -0.002 0.000 0.999 26 N CA 2.008 55.041 53.050 -0.029 0.000 0.893 26 N CB -0.418 38.026 38.487 -0.072 0.000 1.025 26 N HN 0.720 nan 8.380 nan 0.000 0.456 27 E N -1.157 119.047 120.200 0.006 0.000 2.474 27 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 27 E C 0.793 177.409 176.600 0.026 0.000 1.041 27 E CA 0.505 56.913 56.400 0.013 0.000 0.874 27 E CB 0.092 29.798 29.700 0.010 0.000 0.914 27 E HN 0.583 nan 8.360 nan 0.000 0.498 28 G N 1.945 110.769 108.800 0.041 0.000 2.164 28 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.212 28 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.212 28 G C -0.109 174.821 174.900 0.051 0.000 1.031 28 G CA -0.379 44.749 45.100 0.048 0.000 0.730 28 G HN 0.114 nan 8.290 nan 0.000 0.501 29 I N 0.903 121.509 120.570 0.060 0.000 2.362 29 I HA 0.357 4.526 4.170 -0.000 0.000 0.289 29 I C -2.113 174.042 176.117 0.064 0.000 0.994 29 I CA -3.069 58.264 61.300 0.056 0.000 1.158 29 I CB 1.437 39.468 38.000 0.052 0.000 1.315 29 I HN -0.137 nan 8.210 nan 0.000 0.451 30 P HA 0.143 nan 4.420 nan 0.000 0.268 30 P C 0.578 177.896 177.300 0.031 0.000 1.204 30 P CA 0.062 63.186 63.100 0.040 0.000 0.768 30 P CB 1.460 33.179 31.700 0.031 0.000 0.842 31 V N 2.990 122.913 119.914 0.014 0.000 2.906 31 V HA 0.147 4.267 4.120 -0.000 0.000 0.221 31 V C 0.888 176.964 176.094 -0.030 0.000 1.147 31 V CA 0.982 63.277 62.300 -0.009 0.000 1.235 31 V CB -0.478 31.317 31.823 -0.046 0.000 1.000 31 V HN 0.406 nan 8.190 nan 0.000 0.510 32 K N 0.234 120.603 120.400 -0.053 0.000 2.118 32 K HA 0.640 4.959 4.320 -0.000 0.000 0.254 32 K C -0.843 175.730 176.600 -0.044 0.000 0.961 32 K CA 0.066 56.323 56.287 -0.049 0.000 0.876 32 K CB 1.706 34.167 32.500 -0.066 0.000 1.077 32 K HN 0.440 nan 8.250 nan 0.000 0.440 33 S N 0.104 115.780 115.700 -0.041 0.000 2.570 33 S HA 0.059 4.529 4.470 -0.000 0.000 0.286 33 S C -0.249 174.322 174.600 -0.048 0.000 1.143 33 S CA -0.624 57.549 58.200 -0.045 0.000 0.921 33 S CB 1.032 64.210 63.200 -0.036 0.000 1.108 33 S HN 0.687 nan 8.310 nan 0.000 0.456 34 T N 3.094 117.612 114.554 -0.061 0.000 3.278 34 T HA 0.447 4.797 4.350 -0.000 0.000 0.251 34 T C 0.236 174.900 174.700 -0.060 0.000 1.039 34 T CA -0.119 61.948 62.100 -0.055 0.000 0.935 34 T CB -0.904 67.931 68.868 -0.054 0.000 1.034 34 T HN 0.487 nan 8.240 nan 0.000 0.575 35 L N 1.270 122.456 121.223 -0.063 0.000 2.333 35 L HA 0.522 4.862 4.340 -0.000 0.000 0.263 35 L C -0.490 176.363 176.870 -0.030 0.000 1.014 35 L CA -1.532 53.272 54.840 -0.060 0.000 0.820 35 L CB 1.812 43.807 42.059 -0.106 0.000 1.352 35 L HN 0.258 nan 8.230 nan 0.000 0.421 36 D N -0.550 119.840 120.400 -0.016 0.000 2.488 36 D HA -0.108 4.532 4.640 -0.000 0.000 0.238 36 D C 0.590 176.897 176.300 0.011 0.000 1.138 36 D CA 0.031 54.031 54.000 0.001 0.000 0.873 36 D CB 0.593 41.398 40.800 0.009 0.000 1.183 36 D HN 0.550 nan 8.370 nan 0.000 0.458 37 N N 1.212 119.919 118.700 0.012 0.000 2.244 37 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 37 N C 1.639 177.167 175.510 0.031 0.000 1.016 37 N CA 1.819 54.880 53.050 0.017 0.000 0.866 37 N CB -0.104 38.390 38.487 0.013 0.000 0.980 37 N HN 0.681 nan 8.380 nan 0.000 0.430 38 T N -3.945 110.628 114.554 0.032 0.000 2.788 38 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 38 T C 1.900 176.636 174.700 0.060 0.000 1.044 38 T CA 1.710 63.833 62.100 0.039 0.000 1.139 38 T CB -0.880 68.007 68.868 0.032 0.000 0.867 38 T HN 0.024 nan 8.240 nan 0.000 0.454 39 T N 1.999 116.596 114.554 0.072 0.000 2.698 39 T HA -0.057 4.292 4.350 -0.000 0.000 0.260 39 T C 2.249 177.051 174.700 0.171 0.000 1.044 39 T CA 1.791 63.967 62.100 0.128 0.000 1.149 39 T CB -1.097 67.838 68.868 0.111 0.000 0.864 39 T HN 0.456 nan 8.240 nan 0.000 0.419 40 T N 2.271 116.879 114.554 0.089 0.000 2.792 40 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 40 T C 2.006 176.770 174.700 0.108 0.000 1.059 40 T CA 1.031 63.172 62.100 0.069 0.000 1.136 40 T CB -0.652 68.225 68.868 0.015 0.000 0.846 40 T HN 0.163 nan 8.240 nan 0.000 0.489 41 V N 1.033 121.004 119.914 0.095 0.000 2.244 41 V HA -0.190 3.929 4.120 -0.000 0.000 0.244 41 V C 2.703 178.856 176.094 0.097 0.000 1.042 41 V CA 1.473 63.821 62.300 0.080 0.000 1.006 41 V CB -0.694 31.161 31.823 0.054 0.000 0.641 41 V HN 0.395 nan 8.190 nan 0.000 0.446 42 Q N -0.527 119.335 119.800 0.103 0.000 2.007 42 Q HA -0.298 4.042 4.340 -0.000 0.000 0.214 42 Q C 2.192 178.217 176.000 0.042 0.000 1.031 42 Q CA 2.790 58.623 55.803 0.050 0.000 0.886 42 Q CB -0.752 28.006 28.738 0.034 0.000 0.992 42 Q HN 0.731 nan 8.270 nan 0.000 0.415 43 Y N 0.123 120.433 120.300 0.017 0.000 2.097 43 Y HA -0.265 4.284 4.550 -0.001 0.000 0.282 43 Y C 2.552 178.463 175.900 0.018 0.000 1.152 43 Y CA 1.337 59.447 58.100 0.016 0.000 1.136 43 Y CB -0.908 37.557 38.460 0.009 0.000 0.975 43 Y HN 0.252 nan 8.280 nan 0.000 0.498 44 A N 0.367 123.305 122.820 0.196 0.000 1.881 44 A HA -0.280 4.039 4.320 -0.000 0.000 0.219 44 A C 2.603 180.232 177.584 0.076 0.000 1.215 44 A CA 2.430 54.536 52.037 0.114 0.000 0.648 44 A CB -1.693 17.361 19.000 0.089 0.000 0.832 44 A HN 0.530 nan 8.150 nan 0.000 0.455 45 G N -0.424 108.410 108.800 0.057 0.000 2.514 45 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 45 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 45 G C 1.580 176.491 174.900 0.019 0.000 1.198 45 G CA 1.244 46.363 45.100 0.031 0.000 0.780 45 G HN 0.455 nan 8.290 nan 0.000 0.565 46 L N -0.353 120.870 121.223 0.001 0.000 2.005 46 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 46 L C 3.130 180.002 176.870 0.004 0.000 1.072 46 L CA 0.888 55.717 54.840 -0.018 0.000 0.744 46 L CB -0.493 41.524 42.059 -0.070 0.000 0.895 46 L HN 0.147 nan 8.230 nan 0.000 0.433 47 M N -0.535 119.081 119.600 0.028 0.000 2.159 47 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 47 M C 2.537 178.866 176.300 0.049 0.000 1.063 47 M CA 1.419 56.750 55.300 0.052 0.000 1.110 47 M CB -1.428 31.233 32.600 0.101 0.000 1.374 47 M HN 0.116 nan 8.290 nan 0.000 0.411 48 S N 0.125 115.855 115.700 0.049 0.000 2.356 48 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 48 S C 1.918 176.536 174.600 0.029 0.000 1.032 48 S CA 1.303 59.529 58.200 0.043 0.000 1.005 48 S CB -0.054 63.172 63.200 0.043 0.000 0.867 48 S HN 0.522 nan 8.310 nan 0.000 0.449 49 Q N 0.165 119.978 119.800 0.021 0.000 2.002 49 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 49 Q C 2.222 178.229 176.000 0.012 0.000 0.988 49 Q CA 1.626 57.436 55.803 0.012 0.000 0.843 49 Q CB -0.415 28.326 28.738 0.005 0.000 0.908 49 Q HN 0.355 nan 8.270 nan 0.000 0.420 50 L N 0.742 121.972 121.223 0.012 0.000 2.021 50 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 50 L C 2.194 179.074 176.870 0.016 0.000 1.074 50 L CA 2.339 57.186 54.840 0.011 0.000 0.760 50 L CB -1.007 41.059 42.059 0.011 0.000 0.889 50 L HN 0.230 nan 8.230 nan 0.000 0.433 51 A N -1.122 121.714 122.820 0.027 0.000 1.940 51 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 51 A C 1.929 179.528 177.584 0.025 0.000 1.176 51 A CA 1.937 53.993 52.037 0.032 0.000 0.631 51 A CB -0.849 18.179 19.000 0.046 0.000 0.814 51 A HN 0.547 nan 8.150 nan 0.000 0.446 52 D N -0.356 120.056 120.400 0.020 0.000 2.077 52 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 52 D C 1.907 178.214 176.300 0.011 0.000 0.989 52 D CA 1.760 55.768 54.000 0.014 0.000 0.831 52 D CB -0.349 40.458 40.800 0.011 0.000 0.979 52 D HN 0.395 nan 8.370 nan 0.000 0.449 53 K N 0.987 121.392 120.400 0.008 0.000 2.015 53 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 53 K C 1.878 178.481 176.600 0.005 0.000 1.052 53 K CA 1.996 58.286 56.287 0.005 0.000 0.937 53 K CB -0.782 31.719 32.500 0.002 0.000 0.719 53 K HN 0.079 nan 8.250 nan 0.000 0.446 54 A N 0.948 123.772 122.820 0.007 0.000 1.859 54 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 54 A C 2.223 179.813 177.584 0.010 0.000 1.198 54 A CA 2.175 54.215 52.037 0.006 0.000 0.629 54 A CB -0.768 18.236 19.000 0.006 0.000 0.830 54 A HN 0.417 nan 8.150 nan 0.000 0.446 55 R N -0.461 120.048 120.500 0.015 0.000 2.133 55 R HA -0.144 4.195 4.340 -0.000 0.000 0.247 55 R C 2.514 178.821 176.300 0.012 0.000 1.151 55 R CA 1.799 57.910 56.100 0.017 0.000 0.971 55 R CB -0.424 29.887 30.300 0.018 0.000 0.866 55 R HN 0.597 nan 8.270 nan 0.000 0.447 56 S N -0.056 115.649 115.700 0.009 0.000 2.362 56 S HA -0.054 4.416 4.470 -0.000 0.000 0.221 56 S C 2.085 176.688 174.600 0.005 0.000 1.032 56 S CA 0.766 58.969 58.200 0.006 0.000 0.973 56 S CB -0.121 63.082 63.200 0.004 0.000 0.849 56 S HN 0.056 nan 8.310 nan 0.000 0.465 57 V N 2.039 121.955 119.914 0.004 0.000 2.250 57 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 57 V C 2.340 178.436 176.094 0.004 0.000 1.060 57 V CA 1.802 64.103 62.300 0.003 0.000 1.030 57 V CB -0.755 31.068 31.823 0.001 0.000 0.643 57 V HN 0.339 nan 8.190 nan 0.000 0.445 58 V N -0.413 119.504 119.914 0.006 0.000 2.407 58 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 58 V C 2.628 178.726 176.094 0.008 0.000 1.055 58 V CA 1.777 64.081 62.300 0.008 0.000 1.049 58 V CB -0.817 31.013 31.823 0.013 0.000 0.662 58 V HN 0.430 nan 8.190 nan 0.000 0.455 59 R N 0.353 120.857 120.500 0.007 0.000 2.152 59 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 59 R C 1.791 178.094 176.300 0.004 0.000 1.117 59 R CA 1.339 57.442 56.100 0.006 0.000 0.981 59 R CB -0.654 29.649 30.300 0.005 0.000 0.870 59 R HN 0.588 nan 8.270 nan 0.000 0.451 60 D N 0.051 120.454 120.400 0.004 0.000 2.240 60 D HA 0.009 4.649 4.640 -0.000 0.000 0.206 60 D C 2.011 178.313 176.300 0.002 0.000 0.963 60 D CA 0.344 54.345 54.000 0.002 0.000 0.863 60 D CB -0.041 40.760 40.800 0.002 0.000 0.973 60 D HN 0.139 nan 8.370 nan 0.000 0.501 61 L N -0.008 121.217 121.223 0.003 0.000 2.201 61 L HA -0.028 4.311 4.340 -0.000 0.000 0.212 61 L C 0.417 177.289 176.870 0.003 0.000 1.105 61 L CA 0.844 55.685 54.840 0.003 0.000 0.775 61 L CB 0.053 42.114 42.059 0.003 0.000 0.913 61 L HN -0.049 nan 8.230 nan 0.000 0.440 62 D N -2.228 118.175 120.400 0.004 0.000 2.726 62 D HA 0.125 4.765 4.640 -0.000 0.000 0.203 62 D C -2.389 173.914 176.300 0.005 0.000 1.297 62 D CA -1.138 52.865 54.000 0.005 0.000 0.863 62 D CB 1.849 42.652 40.800 0.006 0.000 1.669 62 D HN -0.306 nan 8.370 nan 0.000 0.561 63 P HA -0.003 nan 4.420 nan 0.000 0.225 63 P C 0.974 178.277 177.300 0.004 0.000 1.156 63 P CA 0.665 63.768 63.100 0.004 0.000 0.787 63 P CB 0.232 31.933 31.700 0.003 0.000 0.802 64 S N -2.509 113.194 115.700 0.005 0.000 2.710 64 S HA 0.129 4.599 4.470 -0.000 0.000 0.224 64 S C 0.590 175.194 174.600 0.007 0.000 0.948 64 S CA -0.320 57.883 58.200 0.005 0.000 0.949 64 S CB -1.054 62.148 63.200 0.005 0.000 0.778 64 S HN -0.071 nan 8.310 nan 0.000 0.498 65 N N 1.279 119.984 118.700 0.008 0.000 2.269 65 N HA 0.514 5.254 4.740 -0.000 0.000 0.304 65 N C -2.265 173.253 175.510 0.013 0.000 1.072 65 N CA -0.395 52.662 53.050 0.011 0.000 0.802 65 N CB 1.901 40.395 38.487 0.012 0.000 1.348 65 N HN 0.044 nan 8.380 nan 0.000 0.484 66 D N 1.518 121.928 120.400 0.017 0.000 2.757 66 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 66 D C -0.140 176.177 176.300 0.029 0.000 1.168 66 D CA -0.379 53.633 54.000 0.020 0.000 0.870 66 D CB 1.729 42.539 40.800 0.017 0.000 1.411 66 D HN 0.501 nan 8.370 nan 0.000 0.525 67 M N 1.648 121.268 119.600 0.033 0.000 2.249 67 M HA 0.071 4.551 4.480 -0.000 0.000 0.340 67 M C 0.948 177.289 176.300 0.068 0.000 1.166 67 M CA 0.588 55.917 55.300 0.047 0.000 1.115 67 M CB 0.966 33.593 32.600 0.044 0.000 1.606 67 M HN 0.469 nan 8.290 nan 0.000 0.448 68 T N 2.692 117.307 114.554 0.100 0.000 2.978 68 T HA 0.221 4.571 4.350 -0.000 0.000 0.248 68 T C -0.431 174.402 174.700 0.221 0.000 1.018 68 T CA -0.132 62.040 62.100 0.121 0.000 1.026 68 T CB 0.318 69.246 68.868 0.099 0.000 1.032 68 T HN 0.594 nan 8.240 nan 0.000 0.485 69 F N 1.474 121.432 119.950 0.013 0.000 2.639 69 F HA 0.660 5.187 4.527 -0.001 0.000 0.320 69 F C -2.409 173.401 175.800 0.017 0.000 1.128 69 F CA -2.588 55.421 58.000 0.014 0.000 1.037 69 F CB 1.642 40.649 39.000 0.012 0.000 1.288 69 F HN 0.191 nan 8.300 nan 0.000 0.463 70 L N 6.627 127.804 121.223 -0.077 0.000 2.370 70 L HA 0.878 5.218 4.340 -0.000 0.000 0.266 70 L C -1.657 174.986 176.870 -0.379 0.000 1.002 70 L CA -0.507 54.191 54.840 -0.235 0.000 0.818 70 L CB 2.161 44.190 42.059 -0.050 0.000 1.325 70 L HN 0.712 nan 8.230 nan 0.000 0.418 71 R N 3.761 124.062 120.500 -0.332 0.000 2.515 71 R HA 0.666 5.005 4.340 -0.000 0.000 0.278 71 R C -1.727 174.509 176.300 -0.108 0.000 1.107 71 R CA -0.792 55.173 56.100 -0.224 0.000 0.945 71 R CB 1.234 31.343 30.300 -0.318 0.000 1.219 71 R HN 0.683 nan 8.270 nan 0.000 0.434 72 V N 1.310 121.204 119.914 -0.032 0.000 2.459 72 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 72 V C -0.479 175.640 176.094 0.043 0.000 1.029 72 V CA -0.838 61.462 62.300 0.001 0.000 0.874 72 V CB 1.654 33.487 31.823 0.017 0.000 0.985 72 V HN 0.874 nan 8.190 nan 0.000 0.438 73 R N 4.301 124.819 120.500 0.030 0.000 2.338 73 R HA 0.655 4.995 4.340 -0.000 0.000 0.317 73 R C -0.209 176.109 176.300 0.031 0.000 0.968 73 R CA -0.218 55.912 56.100 0.050 0.000 0.849 73 R CB 1.681 31.996 30.300 0.025 0.000 1.128 73 R HN 0.981 nan 8.270 nan 0.000 0.448 74 S N 2.701 118.419 115.700 0.029 0.000 2.758 74 S HA 0.275 4.745 4.470 -0.000 0.000 0.292 74 S C 0.803 175.362 174.600 -0.068 0.000 1.131 74 S CA -1.001 57.162 58.200 -0.062 0.000 0.997 74 S CB 1.572 64.639 63.200 -0.223 0.000 1.111 74 S HN 0.560 nan 8.310 nan 0.000 0.552 75 K N 0.767 121.113 120.400 -0.090 0.000 2.097 75 K HA -0.013 4.306 4.320 -0.000 0.000 0.205 75 K C 1.733 178.282 176.600 -0.084 0.000 1.050 75 K CA 1.019 57.266 56.287 -0.067 0.000 0.938 75 K CB -0.103 32.362 32.500 -0.059 0.000 0.718 75 K HN 0.408 nan 8.250 nan 0.000 0.442 76 K N -0.131 120.162 120.400 -0.179 0.000 2.167 76 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 76 K C 0.302 176.869 176.600 -0.054 0.000 1.052 76 K CA 0.891 57.071 56.287 -0.178 0.000 0.956 76 K CB 0.104 32.426 32.500 -0.296 0.000 0.735 76 K HN 0.358 nan 8.250 nan 0.000 0.451 77 H N -2.178 116.910 119.070 0.029 0.000 2.868 77 H HA 0.337 4.893 4.556 0.000 0.000 0.278 77 H C -1.824 173.527 175.328 0.038 0.000 1.454 77 H CA -1.360 54.709 56.048 0.036 0.000 1.145 77 H CB 0.622 30.413 29.762 0.048 0.000 1.808 77 H HN -0.068 nan 8.280 nan 0.000 0.500 78 E N 0.580 120.962 120.200 0.303 0.000 2.222 78 E HA 0.618 4.967 4.350 -0.000 0.000 0.267 78 E C -1.218 175.433 176.600 0.086 0.000 0.884 78 E CA -0.837 55.678 56.400 0.191 0.000 0.764 78 E CB 1.647 31.409 29.700 0.103 0.000 1.169 78 E HN 0.527 nan 8.360 nan 0.000 0.413 79 I N 5.470 126.096 120.570 0.092 0.000 2.377 79 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 79 I C 0.028 176.178 176.117 0.055 0.000 0.987 79 I CA -0.601 60.729 61.300 0.049 0.000 1.185 79 I CB 1.131 39.190 38.000 0.098 0.000 1.341 79 I HN 0.497 nan 8.210 nan 0.000 0.455 80 M N 5.807 125.455 119.600 0.080 0.000 2.716 80 M HA 0.808 5.288 4.480 -0.000 0.000 0.307 80 M C -1.278 175.127 176.300 0.175 0.000 1.223 80 M CA -0.997 54.380 55.300 0.129 0.000 0.871 80 M CB 2.362 35.134 32.600 0.287 0.000 1.739 80 M HN 0.202 nan 8.290 nan 0.000 0.475 81 V N 1.087 121.149 119.914 0.247 0.000 2.610 81 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 81 V C -0.694 175.581 176.094 0.301 0.000 1.055 81 V CA -0.784 61.637 62.300 0.202 0.000 0.902 81 V CB 1.442 33.341 31.823 0.127 0.000 1.030 81 V HN 1.031 nan 8.190 nan 0.000 0.448 82 A N 7.212 130.165 122.820 0.222 0.000 2.366 82 A HA 0.839 5.158 4.320 -0.000 0.000 0.322 82 A C -2.514 175.133 177.584 0.105 0.000 1.397 82 A CA -1.453 50.675 52.037 0.152 0.000 0.984 82 A CB 0.438 19.418 19.000 -0.034 0.000 1.149 82 A HN 0.494 nan 8.150 nan 0.000 0.540 83 P HA 0.478 nan 4.420 nan 0.000 0.296 83 P C -1.152 176.188 177.300 0.066 0.000 1.306 83 P CA -0.126 63.025 63.100 0.086 0.000 0.818 83 P CB 1.816 33.563 31.700 0.079 0.000 0.969 84 D N 2.386 122.824 120.400 0.063 0.000 2.837 84 D HA 0.170 4.810 4.640 -0.000 0.000 0.340 84 D C 0.551 176.860 176.300 0.016 0.000 1.451 84 D CA -0.206 53.822 54.000 0.046 0.000 0.798 84 D CB 0.415 41.252 40.800 0.061 0.000 1.169 84 D HN 0.318 nan 8.370 nan 0.000 0.449 85 K N -0.874 119.521 120.400 -0.008 0.000 3.364 85 K HA -0.145 4.174 4.320 -0.000 0.000 0.444 85 K C -0.018 176.516 176.600 -0.110 0.000 0.351 85 K CA 1.250 57.507 56.287 -0.051 0.000 1.959 85 K CB -0.793 31.673 32.500 -0.057 0.000 0.547 85 K HN 0.145 nan 8.250 nan 0.000 0.423 86 D N -1.047 119.233 120.400 -0.201 0.000 2.345 86 D HA 0.223 4.863 4.640 -0.000 0.000 0.290 86 D C -0.220 175.800 176.300 -0.468 0.000 1.107 86 D CA 0.057 53.828 54.000 -0.382 0.000 0.836 86 D CB 0.270 40.673 40.800 -0.661 0.000 1.406 86 D HN 0.065 nan 8.370 nan 0.000 0.532 87 F N 1.571 121.525 119.950 0.007 0.000 2.551 87 F HA 0.568 5.095 4.527 -0.001 0.000 0.316 87 F C -0.231 175.576 175.800 0.012 0.000 1.089 87 F CA -1.882 56.122 58.000 0.007 0.000 0.915 87 F CB 2.226 41.227 39.000 0.001 0.000 1.186 87 F HN -0.110 nan 8.300 nan 0.000 0.456 88 I N 1.885 122.590 120.570 0.225 0.000 2.569 88 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 88 I C -1.970 174.208 176.117 0.101 0.000 1.088 88 I CA -0.794 60.588 61.300 0.136 0.000 1.047 88 I CB 2.404 40.467 38.000 0.105 0.000 1.237 88 I HN 0.567 nan 8.210 nan 0.000 0.421 89 L N 6.675 127.943 121.223 0.075 0.000 2.255 89 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 89 L C -0.847 176.056 176.870 0.056 0.000 1.046 89 L CA -0.664 54.200 54.840 0.041 0.000 0.816 89 L CB 1.162 43.228 42.059 0.012 0.000 1.197 89 L HN 0.619 nan 8.230 nan 0.000 0.427 90 I N 5.232 125.829 120.570 0.045 0.000 2.396 90 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 90 I C -0.095 176.027 176.117 0.009 0.000 0.999 90 I CA -0.119 61.211 61.300 0.049 0.000 1.310 90 I CB 1.761 39.794 38.000 0.055 0.000 1.404 90 I HN 0.328 nan 8.210 nan 0.000 0.496 91 V N 6.877 126.803 119.914 0.020 0.000 2.733 91 V HA 0.581 4.700 4.120 -0.000 0.000 0.306 91 V C -0.982 175.088 176.094 -0.039 0.000 1.084 91 V CA -0.648 61.639 62.300 -0.022 0.000 0.905 91 V CB 1.838 33.660 31.823 -0.001 0.000 1.010 91 V HN 0.459 nan 8.190 nan 0.000 0.424 92 I N 4.862 125.363 120.570 -0.114 0.000 2.365 92 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 92 I C 0.040 176.099 176.117 -0.096 0.000 1.004 92 I CA -0.049 61.150 61.300 -0.169 0.000 1.311 92 I CB 1.044 38.866 38.000 -0.297 0.000 1.401 92 I HN 0.862 nan 8.210 nan 0.000 0.491 93 Q N 4.408 124.178 119.800 -0.050 0.000 2.433 93 Q HA 0.419 4.758 4.340 -0.000 0.000 0.279 93 Q C -1.068 174.959 176.000 0.044 0.000 1.105 93 Q CA -0.731 55.080 55.803 0.013 0.000 0.815 93 Q CB 2.594 31.369 28.738 0.062 0.000 1.403 93 Q HN 0.615 nan 8.270 nan 0.000 0.435 94 N N 2.997 121.727 118.700 0.050 0.000 2.699 94 N HA 0.300 5.040 4.740 -0.000 0.000 0.232 94 N C -2.417 173.125 175.510 0.053 0.000 1.027 94 N CA -1.388 51.705 53.050 0.071 0.000 0.920 94 N CB 1.000 39.519 38.487 0.052 0.000 1.148 94 N HN 0.335 nan 8.380 nan 0.000 0.509 95 P HA 0.004 nan 4.420 nan 0.000 0.272 95 P C 0.128 177.446 177.300 0.030 0.000 1.243 95 P CA -0.040 63.088 63.100 0.048 0.000 0.803 95 P CB 0.600 32.332 31.700 0.053 0.000 0.974 96 T N -1.724 112.843 114.554 0.023 0.000 3.460 96 T HA 0.503 4.853 4.350 -0.000 0.000 0.304 96 T C -0.515 174.193 174.700 0.013 0.000 0.991 96 T CA 0.681 62.789 62.100 0.013 0.000 0.975 96 T CB -1.196 67.675 68.868 0.005 0.000 1.196 96 T HN 0.702 nan 8.240 nan 0.000 0.490 97 D N 0.000 120.410 120.400 0.016 0.000 6.856 97 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 97 D CA 0.000 54.008 54.000 0.013 0.000 0.868 97 D CB 0.000 nan 40.800 nan 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683