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 2oul_1_B DATA FIRST_RESID 4 DATA SEQUENCE KVTKAHNGAT LTVAVGELVE IQLPSNPTTG FAWYFEGGTK ESPNESMFTV DATA SEQUENCE ENKYFPPDSK LLGAGGTEHF HVTVKAAGTH AVNLTYMRPW TGPSHDSERF DATA SEQUENCE TVYLKAN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.409 176.600 -0.318 0.000 0.988 4 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 4 K CB 0.000 32.396 32.500 -0.173 0.000 1.064 5 V N 2.899 122.612 119.914 -0.334 0.000 2.483 5 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 5 V C 0.070 175.995 176.094 -0.283 0.000 1.035 5 V CA -0.263 61.766 62.300 -0.452 0.000 0.896 5 V CB 1.221 32.878 31.823 -0.277 0.000 0.986 5 V HN 0.730 nan 8.190 nan 0.000 0.447 6 T N 0.702 115.196 114.554 -0.101 0.000 2.742 6 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 6 T C 0.697 175.452 174.700 0.093 0.000 1.025 6 T CA -0.770 61.306 62.100 -0.040 0.000 1.020 6 T CB 1.757 70.651 68.868 0.043 0.000 1.317 6 T HN 0.363 nan 8.240 nan 0.000 0.538 7 K N -0.132 120.251 120.400 -0.028 0.000 2.209 7 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 7 K C 2.356 179.074 176.600 0.196 0.000 1.048 7 K CA 1.095 57.449 56.287 0.112 0.000 0.940 7 K CB -0.623 31.886 32.500 0.016 0.000 0.729 7 K HN 0.663 nan 8.250 nan 0.000 0.451 8 A N 0.559 123.442 122.820 0.106 0.000 2.024 8 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 8 A C 1.066 178.556 177.584 -0.158 0.000 1.164 8 A CA 1.434 53.439 52.037 -0.054 0.000 0.643 8 A CB -0.563 18.339 19.000 -0.163 0.000 0.806 8 A HN 0.357 nan 8.150 nan 0.000 0.451 9 H N -0.844 118.277 119.070 0.085 0.000 2.524 9 H HA 0.142 4.698 4.556 -0.000 0.000 0.280 9 H C 0.417 175.709 175.328 -0.060 0.000 1.018 9 H CA -0.202 55.872 56.048 0.043 0.000 1.165 9 H CB -0.327 29.476 29.762 0.068 0.000 1.411 9 H HN 0.377 nan 8.280 nan 0.000 0.569 10 N N 1.219 119.928 118.700 0.016 0.000 2.365 10 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 10 N C 1.275 176.646 175.510 -0.233 0.000 1.288 10 N CA 1.378 54.240 53.050 -0.313 0.000 0.869 10 N CB 0.162 38.586 38.487 -0.104 0.000 1.071 10 N HN 0.642 nan 8.380 nan 0.000 0.480 11 G N 1.361 109.965 108.800 -0.326 0.000 2.179 11 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 11 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 11 G C 0.289 175.216 174.900 0.046 0.000 0.977 11 G CA 0.423 45.465 45.100 -0.097 0.000 0.641 11 G HN 0.963 nan 8.290 nan 0.000 0.533 12 A N -0.222 122.595 122.820 -0.005 0.000 2.332 12 A HA 0.718 5.038 4.320 -0.000 0.000 0.258 12 A C 0.550 178.221 177.584 0.145 0.000 1.087 12 A CA 1.044 53.122 52.037 0.069 0.000 0.802 12 A CB 0.557 19.602 19.000 0.076 0.000 1.042 12 A HN 0.721 nan 8.150 nan 0.000 0.489 13 T N 1.797 116.431 114.554 0.133 0.000 2.771 13 T HA 0.529 4.879 4.350 -0.000 0.000 0.281 13 T C -0.477 174.267 174.700 0.072 0.000 0.982 13 T CA 0.041 62.221 62.100 0.134 0.000 0.978 13 T CB 0.322 69.227 68.868 0.061 0.000 0.930 13 T HN 0.424 nan 8.240 nan 0.000 0.447 14 L N 2.697 123.955 121.223 0.059 0.000 2.322 14 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 14 L C 0.694 177.578 176.870 0.024 0.000 1.014 14 L CA -0.725 54.134 54.840 0.032 0.000 0.815 14 L CB 1.980 44.043 42.059 0.007 0.000 1.247 14 L HN 0.564 nan 8.230 nan 0.000 0.421 15 T N 2.947 117.511 114.554 0.017 0.000 2.806 15 T HA 0.647 4.997 4.350 -0.000 0.000 0.290 15 T C -0.623 174.083 174.700 0.011 0.000 0.966 15 T CA -0.299 61.809 62.100 0.013 0.000 1.060 15 T CB 0.741 69.615 68.868 0.008 0.000 0.927 15 T HN 0.303 nan 8.240 nan 0.000 0.485 16 V N 2.953 122.878 119.914 0.018 0.000 3.188 16 V HA 0.845 4.965 4.120 -0.000 0.000 0.305 16 V C -0.310 175.802 176.094 0.029 0.000 1.232 16 V CA -0.903 61.409 62.300 0.019 0.000 1.043 16 V CB 2.278 34.115 31.823 0.023 0.000 1.068 16 V HN 1.206 nan 8.190 nan 0.000 0.439 17 A N 1.623 124.459 122.820 0.028 0.000 2.306 17 A HA 0.785 5.105 4.320 -0.000 0.000 0.330 17 A C -0.478 177.134 177.584 0.047 0.000 1.146 17 A CA -0.511 51.547 52.037 0.034 0.000 0.827 17 A CB 1.310 20.325 19.000 0.024 0.000 1.178 17 A HN 0.813 nan 8.150 nan 0.000 0.490 18 V N 1.713 121.660 119.914 0.056 0.000 2.617 18 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 18 V C 1.619 177.741 176.094 0.046 0.000 1.040 18 V CA 2.062 64.400 62.300 0.063 0.000 1.149 18 V CB 0.048 31.910 31.823 0.064 0.000 0.914 18 V HN 1.972 nan 8.190 nan 0.000 0.487 19 G N 3.506 112.335 108.800 0.047 0.000 2.234 19 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 19 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 19 G C 0.118 175.038 174.900 0.034 0.000 0.997 19 G CA 0.124 45.247 45.100 0.039 0.000 0.623 19 G HN 0.655 nan 8.290 nan 0.000 0.514 20 E N 0.695 120.913 120.200 0.029 0.000 2.354 20 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 20 E C -0.081 176.525 176.600 0.011 0.000 1.036 20 E CA -0.573 55.836 56.400 0.015 0.000 0.876 20 E CB 1.302 31.006 29.700 0.008 0.000 1.009 20 E HN 0.181 nan 8.360 nan 0.000 0.416 21 L N 4.379 125.598 121.223 -0.007 0.000 2.265 21 L HA 0.270 4.610 4.340 -0.000 0.000 0.288 21 L C -1.017 175.806 176.870 -0.079 0.000 1.058 21 L CA -0.392 54.430 54.840 -0.029 0.000 0.809 21 L CB 1.224 43.261 42.059 -0.037 0.000 1.179 21 L HN 0.249 nan 8.230 nan 0.000 0.429 22 V N 5.763 125.628 119.914 -0.081 0.000 2.347 22 V HA 0.304 4.424 4.120 -0.000 0.000 0.280 22 V C 0.283 176.281 176.094 -0.161 0.000 1.021 22 V CA -0.736 61.497 62.300 -0.110 0.000 0.847 22 V CB 1.508 33.282 31.823 -0.082 0.000 0.990 22 V HN 0.746 nan 8.190 nan 0.000 0.444 23 E N 5.219 125.280 120.200 -0.232 0.000 2.152 23 E HA 0.424 4.774 4.350 -0.000 0.000 0.285 23 E C -0.910 175.586 176.600 -0.173 0.000 1.043 23 E CA -0.386 55.857 56.400 -0.260 0.000 0.839 23 E CB 0.755 30.265 29.700 -0.318 0.000 1.069 23 E HN 0.622 nan 8.360 nan 0.000 0.399 24 I N 4.347 124.864 120.570 -0.089 0.000 2.336 24 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 24 I C -0.104 175.891 176.117 -0.203 0.000 0.991 24 I CA -0.545 60.658 61.300 -0.163 0.000 1.227 24 I CB 1.490 39.401 38.000 -0.148 0.000 1.366 24 I HN 0.421 nan 8.210 nan 0.000 0.466 25 Q N 7.148 126.745 119.800 -0.340 0.000 2.325 25 Q HA 0.662 5.002 4.340 -0.000 0.000 0.270 25 Q C -1.347 174.438 176.000 -0.357 0.000 1.020 25 Q CA -0.568 55.006 55.803 -0.382 0.000 0.785 25 Q CB 2.973 31.426 28.738 -0.474 0.000 1.259 25 Q HN 0.553 nan 8.270 nan 0.000 0.452 26 L N 3.712 124.767 121.223 -0.281 0.000 2.410 26 L HA 0.548 4.888 4.340 -0.000 0.000 0.270 26 L C -2.448 174.431 176.870 0.015 0.000 0.983 26 L CA -2.441 52.195 54.840 -0.340 0.000 0.822 26 L CB 2.241 43.758 42.059 -0.903 0.000 1.285 26 L HN 0.343 nan 8.230 nan 0.000 0.409 27 P HA 0.096 nan 4.420 nan 0.000 0.268 27 P C -0.825 176.659 177.300 0.308 0.000 1.205 27 P CA -0.021 63.171 63.100 0.154 0.000 0.771 27 P CB 1.059 32.796 31.700 0.063 0.000 0.858 28 S N 2.128 118.037 115.700 0.348 0.000 2.592 28 S HA 0.379 4.849 4.470 -0.000 0.000 0.275 28 S C -1.540 173.308 174.600 0.414 0.000 1.169 28 S CA -0.605 57.879 58.200 0.475 0.000 0.958 28 S CB 0.241 63.813 63.200 0.621 0.000 1.095 28 S HN 0.348 nan 8.310 nan 0.000 0.471 29 N N 4.771 123.680 118.700 0.349 0.000 2.626 29 N HA 0.436 5.176 4.740 -0.000 0.000 0.249 29 N C -1.964 173.616 175.510 0.117 0.000 1.021 29 N CA -2.121 51.060 53.050 0.219 0.000 0.886 29 N CB 1.765 40.368 38.487 0.194 0.000 1.149 29 N HN 0.321 nan 8.380 nan 0.000 0.517 30 P HA -0.046 nan 4.420 nan 0.000 0.230 30 P C 1.016 178.319 177.300 0.005 0.000 1.158 30 P CA 0.908 63.956 63.100 -0.086 0.000 0.769 30 P CB -0.003 31.508 31.700 -0.315 0.000 0.807 31 T N -3.292 111.286 114.554 0.039 0.000 3.072 31 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 31 T C 1.482 176.243 174.700 0.101 0.000 1.127 31 T CA 1.592 63.729 62.100 0.062 0.000 1.107 31 T CB -1.347 67.561 68.868 0.066 0.000 0.910 31 T HN 0.232 nan 8.240 nan 0.000 0.513 32 T N -3.276 111.366 114.554 0.146 0.000 3.040 32 T HA 0.505 4.855 4.350 -0.000 0.000 0.250 32 T C 1.948 176.821 174.700 0.289 0.000 1.058 32 T CA 0.604 62.840 62.100 0.226 0.000 0.988 32 T CB -0.178 68.847 68.868 0.263 0.000 0.993 32 T HN 0.822 nan 8.240 nan 0.000 0.519 33 G N 0.879 109.806 108.800 0.211 0.000 2.225 33 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 33 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 33 G C -0.063 174.837 174.900 -0.001 0.000 0.988 33 G CA -0.125 45.104 45.100 0.216 0.000 0.625 33 G HN 0.573 nan 8.290 nan 0.000 0.527 34 F N 1.583 121.422 119.950 -0.184 0.000 2.375 34 F HA 0.676 5.203 4.527 -0.000 0.000 0.333 34 F C 0.783 176.293 175.800 -0.483 0.000 1.104 34 F CA 0.394 58.078 58.000 -0.525 0.000 1.149 34 F CB 1.690 40.068 39.000 -1.035 0.000 1.190 34 F HN 0.456 nan 8.300 nan 0.000 0.533 35 A N 1.866 124.465 122.820 -0.368 0.000 2.557 35 A HA 0.649 4.969 4.320 -0.000 0.000 0.292 35 A C -2.299 175.043 177.584 -0.404 0.000 1.139 35 A CA -0.863 51.004 52.037 -0.284 0.000 0.665 35 A CB 0.480 19.335 19.000 -0.242 0.000 1.285 35 A HN 0.721 nan 8.150 nan 0.000 0.433 36 W N -0.119 121.099 121.300 -0.137 0.000 2.390 36 W HA 0.679 5.339 4.660 -0.000 0.000 0.312 36 W C -1.026 175.286 176.519 -0.344 0.000 1.123 36 W CA 0.519 57.837 57.345 -0.045 0.000 1.202 36 W CB 0.964 30.487 29.460 0.105 0.000 1.251 36 W HN 0.543 nan 8.180 nan 0.000 0.511 37 Y N 1.727 122.191 120.300 0.272 0.000 2.534 37 Y HA 0.439 4.989 4.550 -0.000 0.000 0.345 37 Y C -0.169 175.755 175.900 0.039 0.000 1.031 37 Y CA -1.836 56.368 58.100 0.174 0.000 1.022 37 Y CB 1.046 39.592 38.460 0.143 0.000 1.292 37 Y HN 0.188 nan 8.280 nan 0.000 0.459 38 F N 0.588 120.742 119.950 0.340 0.000 2.435 38 F HA 0.138 4.665 4.527 -0.000 0.000 0.316 38 F C 0.985 176.905 175.800 0.200 0.000 1.220 38 F CA -0.326 57.811 58.000 0.228 0.000 1.241 38 F CB 0.418 39.536 39.000 0.198 0.000 1.234 38 F HN 0.425 nan 8.300 nan 0.000 0.569 39 E N 0.320 120.730 120.200 0.350 0.000 2.465 39 E HA 0.247 4.597 4.350 -0.000 0.000 0.260 39 E C 0.817 177.519 176.600 0.170 0.000 0.980 39 E CA 0.985 57.510 56.400 0.208 0.000 0.927 39 E CB 0.148 29.949 29.700 0.169 0.000 0.934 39 E HN 0.816 nan 8.360 nan 0.000 0.459 40 G N 2.770 111.631 108.800 0.101 0.000 2.213 40 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 40 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 40 G C 0.735 175.644 174.900 0.015 0.000 0.992 40 G CA 0.004 45.139 45.100 0.058 0.000 0.632 40 G HN 1.450 nan 8.290 nan 0.000 0.511 41 G N -0.920 107.891 108.800 0.019 0.000 2.204 41 G HA2 0.226 4.186 3.960 -0.000 0.000 0.244 41 G HA3 0.226 4.186 3.960 -0.000 0.000 0.244 41 G C 0.255 175.139 174.900 -0.027 0.000 1.062 41 G CA 1.474 46.448 45.100 -0.210 0.000 0.798 41 G HN 2.069 nan 8.290 nan 0.000 0.496 42 T N -1.389 113.338 114.554 0.289 0.000 2.916 42 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 42 T C 1.088 176.156 174.700 0.614 0.000 1.055 42 T CA -0.565 61.759 62.100 0.373 0.000 1.009 42 T CB 1.052 70.059 68.868 0.233 0.000 1.118 42 T HN -0.023 nan 8.240 nan 0.000 0.497 43 K N 1.607 122.325 120.400 0.531 0.000 2.404 43 K HA 0.241 4.561 4.320 -0.000 0.000 0.194 43 K C 0.166 177.112 176.600 0.576 0.000 1.023 43 K CA 0.071 56.725 56.287 0.611 0.000 1.094 43 K CB 0.376 33.108 32.500 0.387 0.000 0.841 43 K HN 0.509 nan 8.250 nan 0.000 0.523 44 E N 1.281 121.680 120.200 0.332 0.000 2.313 44 E HA 0.068 4.418 4.350 -0.000 0.000 0.272 44 E C -0.339 176.119 176.600 -0.237 0.000 1.038 44 E CA -0.285 56.173 56.400 0.096 0.000 0.863 44 E CB 1.442 31.171 29.700 0.049 0.000 1.060 44 E HN -0.094 nan 8.360 nan 0.000 0.402 45 S N 2.819 118.319 115.700 -0.334 0.000 2.563 45 S HA -0.009 4.461 4.470 -0.000 0.000 0.294 45 S C -1.478 172.779 174.600 -0.571 0.000 1.279 45 S CA -0.933 56.884 58.200 -0.638 0.000 1.069 45 S CB 0.270 63.148 63.200 -0.537 0.000 0.828 45 S HN 0.204 nan 8.310 nan 0.000 0.497 46 P HA -0.034 nan 4.420 nan 0.000 0.217 46 P C -0.005 177.111 177.300 -0.307 0.000 1.148 46 P CA 1.074 63.974 63.100 -0.332 0.000 0.828 46 P CB 0.072 31.654 31.700 -0.197 0.000 0.783 47 N N -1.132 117.280 118.700 -0.481 0.000 2.747 47 N HA 0.022 4.762 4.740 -0.000 0.000 0.262 47 N C 0.254 175.489 175.510 -0.458 0.000 1.261 47 N CA -0.122 52.705 53.050 -0.372 0.000 0.809 47 N CB 0.641 38.970 38.487 -0.264 0.000 1.450 47 N HN -0.339 nan 8.380 nan 0.000 0.560 48 E N 0.873 120.887 120.200 -0.309 0.000 2.209 48 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 48 E C 0.887 177.382 176.600 -0.175 0.000 0.993 48 E CA 1.481 57.740 56.400 -0.234 0.000 0.819 48 E CB 0.295 29.911 29.700 -0.139 0.000 0.745 48 E HN 0.543 nan 8.360 nan 0.000 0.477 49 S N -0.663 114.946 115.700 -0.152 0.000 2.428 49 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 49 S C 1.581 176.122 174.600 -0.098 0.000 1.014 49 S CA 0.880 59.024 58.200 -0.092 0.000 0.957 49 S CB -0.023 63.142 63.200 -0.058 0.000 0.784 49 S HN 0.281 nan 8.310 nan 0.000 0.499 50 M N 0.376 119.866 119.600 -0.183 0.000 2.299 50 M HA 0.310 4.790 4.480 -0.000 0.000 0.264 50 M C 0.051 176.219 176.300 -0.219 0.000 1.095 50 M CA 0.878 56.043 55.300 -0.225 0.000 1.165 50 M CB -0.720 31.755 32.600 -0.208 0.000 1.349 50 M HN 0.391 nan 8.290 nan 0.000 0.446 51 F N -1.266 118.543 119.950 -0.234 0.000 2.654 51 F HA 0.544 5.071 4.527 -0.000 0.000 0.314 51 F C -0.449 175.300 175.800 -0.085 0.000 1.116 51 F CA -1.821 56.082 58.000 -0.162 0.000 1.017 51 F CB 0.319 39.213 39.000 -0.177 0.000 1.285 51 F HN -0.052 nan 8.300 nan 0.000 0.448 52 T N 0.454 115.090 114.554 0.137 0.000 2.909 52 T HA 0.792 5.142 4.350 -0.000 0.000 0.286 52 T C -0.795 174.054 174.700 0.248 0.000 1.002 52 T CA -0.678 61.483 62.100 0.102 0.000 1.074 52 T CB 1.648 70.562 68.868 0.076 0.000 0.984 52 T HN 0.769 nan 8.240 nan 0.000 0.495 53 V N 1.812 121.856 119.914 0.216 0.000 2.577 53 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 53 V C -0.284 175.955 176.094 0.242 0.000 1.042 53 V CA -0.879 61.613 62.300 0.320 0.000 0.872 53 V CB 1.511 33.612 31.823 0.463 0.000 0.998 53 V HN 1.005 nan 8.190 nan 0.000 0.423 54 E N 2.966 123.308 120.200 0.237 0.000 2.222 54 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 54 E C -0.790 175.867 176.600 0.094 0.000 0.963 54 E CA -0.515 55.967 56.400 0.137 0.000 0.837 54 E CB 1.930 31.681 29.700 0.085 0.000 1.183 54 E HN 0.782 nan 8.360 nan 0.000 0.403 55 N N 1.312 119.984 118.700 -0.046 0.000 2.264 55 N HA 0.401 5.141 4.740 -0.000 0.000 0.288 55 N C -1.931 173.438 175.510 -0.236 0.000 1.094 55 N CA -0.665 52.240 53.050 -0.242 0.000 0.817 55 N CB 1.134 39.464 38.487 -0.261 0.000 1.604 55 N HN 0.131 nan 8.380 nan 0.000 0.473 56 K N 2.298 122.533 120.400 -0.274 0.000 2.550 56 K HA 0.195 4.515 4.320 -0.000 0.000 0.252 56 K C -1.904 174.553 176.600 -0.238 0.000 0.943 56 K CA -0.501 55.610 56.287 -0.293 0.000 0.806 56 K CB 1.083 33.355 32.500 -0.379 0.000 1.289 56 K HN 0.656 nan 8.250 nan 0.000 0.435 57 Y N 2.838 122.915 120.300 -0.373 0.000 2.308 57 Y HA 0.487 5.037 4.550 -0.000 0.000 0.329 57 Y C -1.105 174.490 175.900 -0.508 0.000 1.111 57 Y CA -0.479 57.467 58.100 -0.257 0.000 1.179 57 Y CB 0.603 38.990 38.460 -0.122 0.000 1.201 57 Y HN 0.414 nan 8.280 nan 0.000 0.483 58 F N 7.669 127.101 119.950 -0.864 0.000 2.460 58 F HA 0.452 4.979 4.527 -0.000 0.000 0.341 58 F C -2.150 173.068 175.800 -0.969 0.000 1.130 58 F CA -2.474 55.106 58.000 -0.698 0.000 0.962 58 F CB 1.310 40.050 39.000 -0.433 0.000 1.171 58 F HN 0.421 nan 8.300 nan 0.000 0.436 59 P HA 0.178 nan 4.420 nan 0.000 0.272 59 P C -2.553 174.716 177.300 -0.052 0.000 1.240 59 P CA -1.249 61.745 63.100 -0.177 0.000 0.791 59 P CB 0.015 31.750 31.700 0.058 0.000 0.978 60 P HA 0.074 nan 4.420 nan 0.000 0.274 60 P C 0.337 177.655 177.300 0.030 0.000 1.237 60 P CA 0.018 63.139 63.100 0.034 0.000 0.793 60 P CB 0.636 32.373 31.700 0.062 0.000 0.977 61 D N -0.155 120.257 120.400 0.020 0.000 2.312 61 D HA -0.072 4.567 4.640 -0.000 0.000 0.211 61 D C 0.598 176.911 176.300 0.023 0.000 0.964 61 D CA 0.543 54.553 54.000 0.018 0.000 0.877 61 D CB -0.080 40.725 40.800 0.008 0.000 0.924 61 D HN 0.245 nan 8.370 nan 0.000 0.515 62 S N 0.039 115.756 115.700 0.028 0.000 2.558 62 S HA -0.027 4.443 4.470 -0.000 0.000 0.293 62 S C 0.893 175.516 174.600 0.037 0.000 1.292 62 S CA -0.110 58.109 58.200 0.032 0.000 1.063 62 S CB 0.369 63.591 63.200 0.037 0.000 0.831 62 S HN -0.029 nan 8.310 nan 0.000 0.499 63 K N 3.807 124.226 120.400 0.032 0.000 2.446 63 K HA 0.282 4.602 4.320 -0.000 0.000 0.203 63 K C 0.015 176.636 176.600 0.035 0.000 1.027 63 K CA 0.015 56.322 56.287 0.034 0.000 1.166 63 K CB -0.374 32.142 32.500 0.026 0.000 0.869 63 K HN 0.558 nan 8.250 nan 0.000 0.504 64 L N 1.218 122.463 121.223 0.037 0.000 2.439 64 L HA 0.182 4.522 4.340 -0.000 0.000 0.269 64 L C 0.495 177.392 176.870 0.044 0.000 1.179 64 L CA -0.505 54.357 54.840 0.037 0.000 0.828 64 L CB 0.316 42.397 42.059 0.035 0.000 1.106 64 L HN -0.108 nan 8.230 nan 0.000 0.467 65 L N 2.509 123.755 121.223 0.039 0.000 2.360 65 L HA 0.291 4.631 4.340 -0.000 0.000 0.276 65 L C 1.131 178.030 176.870 0.048 0.000 1.121 65 L CA 0.289 55.155 54.840 0.043 0.000 0.845 65 L CB 0.593 42.673 42.059 0.034 0.000 1.143 65 L HN 0.987 nan 8.230 nan 0.000 0.452 66 G N 2.258 111.093 108.800 0.058 0.000 2.175 66 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 66 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 66 G C 0.363 175.308 174.900 0.074 0.000 0.982 66 G CA -0.101 45.038 45.100 0.065 0.000 0.641 66 G HN 0.914 nan 8.290 nan 0.000 0.527 67 A N 0.662 123.529 122.820 0.077 0.000 2.454 67 A HA 0.666 4.986 4.320 -0.000 0.000 0.260 67 A C 1.118 178.776 177.584 0.124 0.000 1.106 67 A CA 0.984 53.072 52.037 0.085 0.000 0.780 67 A CB 0.388 19.432 19.000 0.073 0.000 1.044 67 A HN 1.736 nan 8.150 nan 0.000 0.498 68 G N 1.139 110.019 108.800 0.132 0.000 2.507 68 G HA2 0.518 4.478 3.960 -0.000 0.000 0.271 68 G HA3 0.518 4.478 3.960 -0.000 0.000 0.271 68 G C 0.439 175.470 174.900 0.218 0.000 1.189 68 G CA 0.123 45.340 45.100 0.195 0.000 0.859 68 G HN 1.096 nan 8.290 nan 0.000 0.542 69 G N -1.163 107.848 108.800 0.352 0.000 3.194 69 G HA2 0.640 4.600 3.960 -0.000 0.000 0.160 69 G HA3 0.640 4.600 3.960 -0.000 0.000 0.160 69 G C -0.764 174.258 174.900 0.203 0.000 1.267 69 G CA -0.257 44.954 45.100 0.184 0.000 0.962 69 G HN 0.787 nan 8.290 nan 0.000 0.612 70 T N 0.738 115.346 114.554 0.090 0.000 2.971 70 T HA 0.442 4.792 4.350 -0.000 0.000 0.304 70 T C -1.225 173.664 174.700 0.315 0.000 1.038 70 T CA -0.473 61.752 62.100 0.208 0.000 1.007 70 T CB 2.280 71.261 68.868 0.188 0.000 1.055 70 T HN 0.398 nan 8.240 nan 0.000 0.451 71 E N 1.862 122.284 120.200 0.371 0.000 2.227 71 E HA 0.306 4.656 4.350 -0.000 0.000 0.282 71 E C -0.804 175.967 176.600 0.285 0.000 1.015 71 E CA -0.724 55.864 56.400 0.314 0.000 0.823 71 E CB 0.735 30.617 29.700 0.303 0.000 1.081 71 E HN 0.488 nan 8.360 nan 0.000 0.396 72 H N 1.998 121.095 119.070 0.046 0.000 2.519 72 H HA 0.271 4.827 4.556 -0.000 0.000 0.316 72 H C -1.014 174.281 175.328 -0.056 0.000 1.065 72 H CA -0.446 55.665 56.048 0.105 0.000 1.264 72 H CB 0.178 30.087 29.762 0.245 0.000 1.413 72 H HN 0.330 nan 8.280 nan 0.000 0.465 73 F N 2.265 122.325 119.950 0.184 0.000 2.402 73 F HA 0.224 4.750 4.527 -0.000 0.000 0.355 73 F C 0.609 176.573 175.800 0.274 0.000 1.123 73 F CA -0.483 57.631 58.000 0.190 0.000 1.021 73 F CB 0.786 39.832 39.000 0.076 0.000 1.160 73 F HN 0.532 nan 8.300 nan 0.000 0.451 74 H N 3.620 122.821 119.070 0.219 0.000 2.820 74 H HA 0.377 4.933 4.556 -0.000 0.000 0.278 74 H C -0.699 174.735 175.328 0.176 0.000 1.142 74 H CA -0.569 55.574 56.048 0.159 0.000 1.346 74 H CB 1.122 30.960 29.762 0.125 0.000 1.438 74 H HN 0.268 nan 8.280 nan 0.000 0.473 75 V N 4.500 124.531 119.914 0.194 0.000 2.370 75 V HA 0.135 4.255 4.120 -0.000 0.000 0.279 75 V C 0.393 176.546 176.094 0.098 0.000 1.029 75 V CA -0.455 61.944 62.300 0.165 0.000 0.870 75 V CB 1.591 33.448 31.823 0.057 0.000 0.984 75 V HN 0.731 nan 8.190 nan 0.000 0.451 76 T N 4.418 119.055 114.554 0.139 0.000 2.772 76 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 76 T C -0.127 174.643 174.700 0.117 0.000 0.994 76 T CA -0.395 61.764 62.100 0.099 0.000 0.951 76 T CB 1.452 70.377 68.868 0.094 0.000 0.933 76 T HN 0.326 nan 8.240 nan 0.000 0.447 77 V N 4.665 124.627 119.914 0.081 0.000 2.572 77 V HA 0.190 4.310 4.120 -0.000 0.000 0.291 77 V C 1.126 177.259 176.094 0.066 0.000 1.039 77 V CA -0.026 62.321 62.300 0.078 0.000 1.055 77 V CB 0.914 32.799 31.823 0.104 0.000 0.969 77 V HN 0.790 nan 8.190 nan 0.000 0.482 78 K N 2.532 122.954 120.400 0.037 0.000 2.425 78 K HA 0.470 4.789 4.320 -0.000 0.000 0.201 78 K C 0.261 176.887 176.600 0.044 0.000 1.128 78 K CA 0.487 56.793 56.287 0.031 0.000 1.000 78 K CB 1.471 33.973 32.500 0.004 0.000 0.961 78 K HN 0.737 nan 8.250 nan 0.000 0.555 79 A N 0.629 123.494 122.820 0.075 0.000 2.515 79 A HA 0.751 5.071 4.320 -0.000 0.000 0.296 79 A C -1.042 176.691 177.584 0.248 0.000 1.094 79 A CA -0.579 51.536 52.037 0.131 0.000 0.718 79 A CB 1.307 20.381 19.000 0.124 0.000 1.307 79 A HN 0.080 nan 8.150 nan 0.000 0.408 80 A N -0.147 122.776 122.820 0.171 0.000 2.425 80 A HA 0.733 5.053 4.320 -0.000 0.000 0.242 80 A C 0.846 178.495 177.584 0.109 0.000 1.077 80 A CA 0.781 52.900 52.037 0.137 0.000 0.781 80 A CB -0.080 18.961 19.000 0.069 0.000 1.020 80 A HN 2.830 nan 8.150 nan 0.000 0.494 81 G N -0.661 108.117 108.800 -0.037 0.000 2.351 81 G HA2 0.385 4.345 3.960 -0.000 0.000 0.353 81 G HA3 0.385 4.345 3.960 -0.000 0.000 0.353 81 G C -0.679 173.930 174.900 -0.484 0.000 1.358 81 G CA -0.305 44.647 45.100 -0.247 0.000 0.995 81 G HN 1.075 nan 8.290 nan 0.000 0.611 82 T N 2.105 116.411 114.554 -0.413 0.000 2.753 82 T HA 0.584 4.934 4.350 -0.000 0.000 0.297 82 T C -0.491 174.053 174.700 -0.260 0.000 0.981 82 T CA -0.364 61.565 62.100 -0.285 0.000 0.956 82 T CB 0.316 69.111 68.868 -0.122 0.000 0.936 82 T HN 0.500 nan 8.240 nan 0.000 0.463 83 H N 1.711 120.861 119.070 0.133 0.000 2.504 83 H HA 0.511 5.067 4.556 -0.000 0.000 0.322 83 H C -0.011 175.392 175.328 0.125 0.000 1.055 83 H CA -0.784 55.364 56.048 0.167 0.000 1.231 83 H CB 1.195 31.074 29.762 0.194 0.000 1.417 83 H HN 0.697 nan 8.280 nan 0.000 0.472 84 A N 3.633 126.636 122.820 0.304 0.000 2.444 84 A HA 0.204 4.524 4.320 -0.000 0.000 0.273 84 A C 0.483 178.116 177.584 0.082 0.000 1.136 84 A CA -0.430 51.688 52.037 0.135 0.000 0.799 84 A CB -0.065 19.067 19.000 0.220 0.000 1.081 84 A HN 0.496 nan 8.150 nan 0.000 0.509 85 V N 5.304 125.141 119.914 -0.128 0.000 2.304 85 V HA 0.352 4.472 4.120 -0.000 0.000 0.269 85 V C -0.809 175.249 176.094 -0.060 0.000 1.036 85 V CA -0.811 61.482 62.300 -0.013 0.000 0.840 85 V CB 0.446 32.168 31.823 -0.168 0.000 1.036 85 V HN 0.763 nan 8.190 nan 0.000 0.466 86 N N 7.308 126.067 118.700 0.098 0.000 2.469 86 N HA 0.541 5.281 4.740 -0.000 0.000 0.253 86 N C -0.913 174.576 175.510 -0.035 0.000 0.970 86 N CA -0.138 52.926 53.050 0.023 0.000 0.940 86 N CB 1.913 40.464 38.487 0.107 0.000 1.128 86 N HN 0.639 nan 8.380 nan 0.000 0.503 87 L N 1.025 122.203 121.223 -0.074 0.000 2.342 87 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 87 L C 0.146 177.189 176.870 0.288 0.000 1.008 87 L CA -0.619 54.191 54.840 -0.051 0.000 0.818 87 L CB 2.043 43.959 42.059 -0.237 0.000 1.296 87 L HN 0.271 nan 8.230 nan 0.000 0.427 88 T N -0.071 114.688 114.554 0.342 0.000 2.861 88 T HA 0.290 4.639 4.350 -0.000 0.000 0.287 88 T C -1.168 173.657 174.700 0.208 0.000 1.003 88 T CA -0.433 61.850 62.100 0.306 0.000 0.977 88 T CB 1.264 70.241 68.868 0.183 0.000 0.996 88 T HN 0.302 nan 8.240 nan 0.000 0.448 89 Y N 5.694 125.802 120.300 -0.322 0.000 2.425 89 Y HA 0.582 5.132 4.550 -0.000 0.000 0.347 89 Y C 0.048 175.900 175.900 -0.080 0.000 0.976 89 Y CA -0.592 57.110 58.100 -0.662 0.000 1.190 89 Y CB 0.197 37.855 38.460 -1.338 0.000 1.136 89 Y HN 0.668 nan 8.280 nan 0.000 0.517 90 M N 4.051 123.535 119.600 -0.194 0.000 2.682 90 M HA 0.563 5.043 4.480 -0.000 0.000 0.272 90 M C -1.837 174.124 176.300 -0.565 0.000 1.232 90 M CA -1.091 54.072 55.300 -0.228 0.000 0.849 90 M CB 2.052 34.574 32.600 -0.130 0.000 1.695 90 M HN 0.366 nan 8.290 nan 0.000 0.481 91 R N 1.654 121.508 120.500 -1.077 0.000 2.340 91 R HA 0.334 4.674 4.340 -0.000 0.000 0.300 91 R C -1.741 174.085 176.300 -0.790 0.000 1.069 91 R CA -1.455 53.950 56.100 -1.158 0.000 0.984 91 R CB 0.763 29.881 30.300 -1.971 0.000 1.003 91 R HN 0.466 nan 8.270 nan 0.000 0.459 92 P HA -0.159 nan 4.420 nan 0.000 0.221 92 P C 0.688 177.875 177.300 -0.189 0.000 1.150 92 P CA 1.138 64.002 63.100 -0.393 0.000 0.800 92 P CB 0.017 31.501 31.700 -0.359 0.000 0.787 93 W N 0.041 121.215 121.300 -0.209 0.000 2.800 93 W HA 0.125 4.785 4.660 -0.000 0.000 0.249 93 W C 1.008 177.443 176.519 -0.141 0.000 1.294 93 W CA 0.981 58.234 57.345 -0.154 0.000 1.402 93 W CB -1.589 27.795 29.460 -0.128 0.000 1.126 93 W HN -0.251 nan 8.180 nan 0.000 0.652 94 T N 0.040 114.196 114.554 -0.663 0.000 3.046 94 T HA 0.391 4.741 4.350 -0.000 0.000 0.242 94 T C 1.224 175.744 174.700 -0.300 0.000 1.018 94 T CA 1.075 62.875 62.100 -0.500 0.000 1.131 94 T CB -0.577 67.872 68.868 -0.699 0.000 0.904 94 T HN 0.501 nan 8.240 nan 0.000 0.459 95 G N 2.650 111.255 108.800 -0.325 0.000 2.760 95 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.246 95 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.246 95 G C -2.884 171.916 174.900 -0.166 0.000 1.359 95 G CA -0.690 44.288 45.100 -0.203 0.000 0.861 95 G HN 0.353 nan 8.290 nan 0.000 0.541 96 P HA 0.549 nan 4.420 nan 0.000 0.278 96 P C -0.061 177.235 177.300 -0.007 0.000 1.258 96 P CA 0.236 63.321 63.100 -0.026 0.000 0.811 96 P CB 1.591 33.304 31.700 0.022 0.000 1.063 97 S N -1.140 114.578 115.700 0.030 0.000 2.740 97 S HA 0.260 4.730 4.470 -0.000 0.000 0.300 97 S C 1.064 175.741 174.600 0.127 0.000 1.147 97 S CA -0.371 57.866 58.200 0.062 0.000 0.871 97 S CB 0.496 63.727 63.200 0.052 0.000 1.173 97 S HN 0.463 nan 8.310 nan 0.000 0.510 98 H N 0.958 120.038 119.070 0.016 0.000 2.325 98 H HA -0.108 4.448 4.556 -0.000 0.000 0.293 98 H C 0.261 175.606 175.328 0.028 0.000 1.106 98 H CA 2.478 58.539 56.048 0.021 0.000 1.247 98 H CB -0.295 29.477 29.762 0.017 0.000 1.359 98 H HN 0.613 nan 8.280 nan 0.000 0.488 99 D N -0.244 120.212 120.400 0.093 0.000 2.460 99 D HA 0.107 4.747 4.640 -0.000 0.000 0.229 99 D C -0.101 176.223 176.300 0.040 0.000 1.170 99 D CA 0.034 54.048 54.000 0.022 0.000 0.827 99 D CB -0.001 40.819 40.800 0.033 0.000 0.973 99 D HN 0.108 nan 8.370 nan 0.000 0.496 100 S N 0.609 116.345 115.700 0.059 0.000 2.580 100 S HA 0.041 4.511 4.470 -0.000 0.000 0.274 100 S C 0.457 175.100 174.600 0.073 0.000 1.329 100 S CA -0.446 57.799 58.200 0.075 0.000 1.036 100 S CB 1.644 64.893 63.200 0.081 0.000 0.919 100 S HN 0.210 nan 8.310 nan 0.000 0.515 101 E N 1.944 122.187 120.200 0.072 0.000 2.344 101 E HA 0.124 4.474 4.350 -0.000 0.000 0.270 101 E C -0.343 176.379 176.600 0.204 0.000 1.021 101 E CA -0.009 56.449 56.400 0.097 0.000 0.887 101 E CB 0.459 30.177 29.700 0.030 0.000 0.997 101 E HN 0.408 nan 8.360 nan 0.000 0.429 102 R N 3.308 123.966 120.500 0.264 0.000 2.740 102 R HA 0.429 4.769 4.340 -0.000 0.000 0.282 102 R C -1.182 175.341 176.300 0.371 0.000 0.969 102 R CA -0.812 55.484 56.100 0.328 0.000 0.918 102 R CB 1.521 31.919 30.300 0.163 0.000 1.175 102 R HN 0.420 nan 8.270 nan 0.000 0.464 103 F N 0.693 120.740 119.950 0.161 0.000 2.529 103 F HA 0.460 4.987 4.527 -0.000 0.000 0.320 103 F C -1.019 174.685 175.800 -0.161 0.000 1.118 103 F CA -0.198 57.747 58.000 -0.091 0.000 0.915 103 F CB 2.274 41.030 39.000 -0.407 0.000 1.161 103 F HN 0.289 nan 8.300 nan 0.000 0.445 104 T N 5.792 119.797 114.554 -0.916 0.000 2.886 104 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 104 T C -1.601 172.451 174.700 -1.080 0.000 1.012 104 T CA -0.607 61.005 62.100 -0.813 0.000 0.982 104 T CB 1.750 70.289 68.868 -0.549 0.000 1.018 104 T HN 0.532 nan 8.240 nan 0.000 0.451 105 V N 3.880 123.300 119.914 -0.824 0.000 2.789 105 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 105 V C -1.849 173.881 176.094 -0.606 0.000 1.073 105 V CA -0.825 61.120 62.300 -0.591 0.000 0.921 105 V CB 1.684 33.345 31.823 -0.271 0.000 1.009 105 V HN 0.892 nan 8.190 nan 0.000 0.426 106 Y N 5.830 126.065 120.300 -0.108 0.000 2.328 106 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 106 Y C 0.095 175.960 175.900 -0.058 0.000 1.008 106 Y CA -0.709 57.350 58.100 -0.070 0.000 1.129 106 Y CB 1.489 39.913 38.460 -0.059 0.000 1.185 106 Y HN 0.383 nan 8.280 nan 0.000 0.476 107 L N 4.744 126.017 121.223 0.083 0.000 2.276 107 L HA 0.438 4.778 4.340 -0.000 0.000 0.286 107 L C -0.212 176.708 176.870 0.084 0.000 1.024 107 L CA -0.673 54.204 54.840 0.061 0.000 0.826 107 L CB 1.222 43.289 42.059 0.014 0.000 1.211 107 L HN 0.531 nan 8.230 nan 0.000 0.422 108 K N 3.591 124.018 120.400 0.045 0.000 2.292 108 K HA 0.657 4.977 4.320 -0.000 0.000 0.270 108 K C -0.764 175.851 176.600 0.025 0.000 1.062 108 K CA -0.330 55.959 56.287 0.002 0.000 0.916 108 K CB 1.288 33.783 32.500 -0.008 0.000 1.166 108 K HN 0.678 nan 8.250 nan 0.000 0.458 109 A N 4.186 127.030 122.820 0.040 0.000 2.318 109 A HA 0.285 4.605 4.320 -0.000 0.000 0.324 109 A C -0.435 177.171 177.584 0.036 0.000 1.170 109 A CA -0.829 51.245 52.037 0.061 0.000 0.810 109 A CB 0.903 19.976 19.000 0.121 0.000 1.198 109 A HN 0.879 nan 8.150 nan 0.000 0.484 110 N N 0.000 118.716 118.700 0.027 0.000 1.763 110 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 110 N CA 0.000 53.061 53.050 0.018 0.000 0.885 110 N CB 0.000 38.493 38.487 0.011 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667