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 2wkb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PXCELITNIS IPDDKAQNTL SEIEDAISNI LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIXXXXX SNNSLLADKI TKILSNHLSV KPRRVYIEFR DATA SEQUENCE DXXXXNFAFS GSLFGG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 4 E N 4.336 124.439 120.200 -0.162 0.000 2.158 4 E HA 0.605 4.950 4.350 -0.009 0.000 0.271 4 E C -1.083 175.403 176.600 -0.190 0.000 0.911 4 E CA -0.944 55.373 56.400 -0.140 0.000 0.767 4 E CB 2.133 31.763 29.700 -0.117 0.000 1.120 4 E HN 0.506 nan 8.360 nan 0.000 0.405 5 L N 4.553 125.716 121.223 -0.100 0.000 2.262 5 L HA 0.446 4.781 4.340 -0.009 0.000 0.288 5 L C -1.373 175.479 176.870 -0.029 0.000 1.035 5 L CA -0.506 54.290 54.840 -0.073 0.000 0.820 5 L CB 0.565 42.640 42.059 0.028 0.000 1.204 5 L HN 0.638 nan 8.230 nan 0.000 0.424 6 I N 4.894 125.437 120.570 -0.045 0.000 2.355 6 I HA 0.526 4.691 4.170 -0.009 0.000 0.288 6 I C 0.009 176.157 176.117 0.051 0.000 0.999 6 I CA -0.228 61.085 61.300 0.022 0.000 1.163 6 I CB 1.769 39.847 38.000 0.129 0.000 1.316 6 I HN 0.648 nan 8.210 nan 0.000 0.454 7 T N 2.929 117.518 114.554 0.058 0.000 2.889 7 T HA 0.256 4.601 4.350 -0.009 0.000 0.315 7 T C -0.128 174.660 174.700 0.148 0.000 1.291 7 T CA -0.753 61.414 62.100 0.112 0.000 1.028 7 T CB 1.188 70.160 68.868 0.172 0.000 1.235 7 T HN 0.677 nan 8.240 nan 0.000 0.491 8 N N 2.702 121.510 118.700 0.179 0.000 2.268 8 N HA 0.218 4.952 4.740 -0.009 0.000 0.204 8 N C -0.085 175.638 175.510 0.354 0.000 1.124 8 N CA -0.140 52.999 53.050 0.150 0.000 0.838 8 N CB -0.301 38.257 38.487 0.117 0.000 0.994 8 N HN 0.562 nan 8.380 nan 0.000 0.489 9 I N 0.478 121.278 120.570 0.382 0.000 2.315 9 I HA 0.118 4.282 4.170 -0.009 0.000 0.291 9 I C 0.176 176.501 176.117 0.346 0.000 1.006 9 I CA -0.676 60.819 61.300 0.326 0.000 1.265 9 I CB 1.282 39.404 38.000 0.204 0.000 1.387 9 I HN 0.008 nan 8.210 nan 0.000 0.475 10 S N 7.960 123.739 115.700 0.132 0.000 2.474 10 S HA 0.612 5.076 4.470 -0.009 0.000 0.276 10 S C -0.375 174.168 174.600 -0.094 0.000 1.227 10 S CA -0.543 57.528 58.200 -0.216 0.000 1.050 10 S CB 0.052 63.021 63.200 -0.386 0.000 0.939 10 S HN 0.480 nan 8.310 nan 0.000 0.490 11 I N 2.289 122.789 120.570 -0.117 0.000 2.934 11 I HA 0.726 4.891 4.170 -0.009 0.000 0.306 11 I C -2.900 173.124 176.117 -0.155 0.000 1.110 11 I CA -3.013 58.193 61.300 -0.156 0.000 1.019 11 I CB 1.763 39.633 38.000 -0.217 0.000 1.227 11 I HN 0.332 nan 8.210 nan 0.000 0.434 12 P HA 0.202 nan 4.420 nan 0.000 0.272 12 P C -0.258 176.992 177.300 -0.082 0.000 1.230 12 P CA -0.146 62.908 63.100 -0.076 0.000 0.788 12 P CB 0.571 32.239 31.700 -0.053 0.000 0.949 13 D N 1.026 121.404 120.400 -0.036 0.000 2.133 13 D HA -0.206 4.428 4.640 -0.009 0.000 0.195 13 D C 1.382 177.657 176.300 -0.042 0.000 0.997 13 D CA 1.623 55.612 54.000 -0.019 0.000 0.840 13 D CB -0.512 40.294 40.800 0.011 0.000 0.947 13 D HN 0.576 nan 8.370 nan 0.000 0.452 14 D N 1.095 121.473 120.400 -0.037 0.000 2.123 14 D HA -0.213 4.421 4.640 -0.009 0.000 0.196 14 D C 1.822 178.093 176.300 -0.048 0.000 0.992 14 D CA 1.252 55.232 54.000 -0.034 0.000 0.833 14 D CB -0.548 40.239 40.800 -0.021 0.000 0.954 14 D HN 0.199 nan 8.370 nan 0.000 0.455 15 K N 0.454 120.817 120.400 -0.062 0.000 2.097 15 K HA 0.010 4.324 4.320 -0.009 0.000 0.205 15 K C 2.231 178.745 176.600 -0.142 0.000 1.050 15 K CA 1.048 57.300 56.287 -0.057 0.000 0.938 15 K CB -0.153 32.313 32.500 -0.055 0.000 0.718 15 K HN 0.156 nan 8.250 nan 0.000 0.442 16 A N 0.990 123.679 122.820 -0.218 0.000 1.902 16 A HA -0.181 4.134 4.320 -0.009 0.000 0.217 16 A C 2.046 179.529 177.584 -0.169 0.000 1.181 16 A CA 1.217 53.065 52.037 -0.315 0.000 0.623 16 A CB -0.442 18.334 19.000 -0.374 0.000 0.818 16 A HN 0.309 nan 8.150 nan 0.000 0.443 17 Q N 0.190 119.931 119.800 -0.098 0.000 2.084 17 Q HA -0.156 4.179 4.340 -0.009 0.000 0.202 17 Q C 1.853 177.800 176.000 -0.088 0.000 0.978 17 Q CA 1.514 57.279 55.803 -0.065 0.000 0.844 17 Q CB -0.610 28.107 28.738 -0.036 0.000 0.898 17 Q HN 0.661 nan 8.270 nan 0.000 0.426 18 N N 0.046 118.689 118.700 -0.096 0.000 2.104 18 N HA -0.111 4.624 4.740 -0.009 0.000 0.190 18 N C 1.799 177.163 175.510 -0.244 0.000 1.024 18 N CA 1.736 54.722 53.050 -0.107 0.000 0.853 18 N CB -0.516 37.954 38.487 -0.029 0.000 1.008 18 N HN 0.248 nan 8.380 nan 0.000 0.424 19 T N 1.975 116.310 114.554 -0.365 0.000 2.708 19 T HA -0.017 4.327 4.350 -0.009 0.000 0.266 19 T C 2.148 176.688 174.700 -0.266 0.000 1.037 19 T CA 0.767 62.571 62.100 -0.493 0.000 1.146 19 T CB -0.283 68.314 68.868 -0.452 0.000 0.865 19 T HN 0.151 nan 8.240 nan 0.000 0.435 20 L N 0.777 121.900 121.223 -0.167 0.000 2.093 20 L HA -0.077 4.258 4.340 -0.009 0.000 0.208 20 L C 2.896 179.714 176.870 -0.087 0.000 1.085 20 L CA 0.816 55.595 54.840 -0.101 0.000 0.755 20 L CB -0.724 41.303 42.059 -0.053 0.000 0.904 20 L HN 0.209 nan 8.230 nan 0.000 0.435 21 S N -0.084 115.563 115.700 -0.088 0.000 2.359 21 S HA -0.235 4.229 4.470 -0.009 0.000 0.223 21 S C 1.891 176.452 174.600 -0.065 0.000 1.039 21 S CA 1.639 59.800 58.200 -0.065 0.000 1.042 21 S CB -0.230 62.935 63.200 -0.057 0.000 0.915 21 S HN 0.470 nan 8.310 nan 0.000 0.439 22 E N 0.409 120.553 120.200 -0.093 0.000 2.106 22 E HA -0.083 4.262 4.350 -0.009 0.000 0.192 22 E C 2.034 178.595 176.600 -0.064 0.000 0.984 22 E CA 0.972 57.329 56.400 -0.073 0.000 0.806 22 E CB -0.270 29.376 29.700 -0.090 0.000 0.750 22 E HN 0.493 nan 8.360 nan 0.000 0.458 23 I N 1.307 121.825 120.570 -0.086 0.000 2.226 23 I HA -0.271 3.893 4.170 -0.009 0.000 0.245 23 I C 2.141 178.230 176.117 -0.046 0.000 1.100 23 I CA 1.313 62.573 61.300 -0.067 0.000 1.374 23 I CB -0.261 37.687 38.000 -0.086 0.000 1.057 23 I HN 0.074 nan 8.210 nan 0.000 0.413 24 E N 0.742 120.916 120.200 -0.044 0.000 2.110 24 E HA -0.221 4.124 4.350 -0.009 0.000 0.193 24 E C 1.687 178.276 176.600 -0.019 0.000 0.988 24 E CA 1.266 57.649 56.400 -0.028 0.000 0.804 24 E CB -0.103 29.581 29.700 -0.027 0.000 0.745 24 E HN 0.464 nan 8.360 nan 0.000 0.458 25 D N 0.653 121.040 120.400 -0.022 0.000 2.117 25 D HA -0.137 4.497 4.640 -0.009 0.000 0.197 25 D C 1.947 178.243 176.300 -0.007 0.000 0.987 25 D CA 1.340 55.332 54.000 -0.013 0.000 0.829 25 D CB -0.311 40.481 40.800 -0.014 0.000 0.961 25 D HN 0.174 nan 8.370 nan 0.000 0.460 26 A N 0.725 123.540 122.820 -0.009 0.000 1.908 26 A HA -0.153 4.161 4.320 -0.009 0.000 0.218 26 A C 2.387 179.976 177.584 0.009 0.000 1.181 26 A CA 0.944 52.981 52.037 0.000 0.000 0.627 26 A CB -0.705 18.293 19.000 -0.003 0.000 0.818 26 A HN 0.191 nan 8.150 nan 0.000 0.445 27 I N -1.130 119.444 120.570 0.006 0.000 2.142 27 I HA -0.224 3.940 4.170 -0.009 0.000 0.240 27 I C 2.857 178.984 176.117 0.018 0.000 1.078 27 I CA 1.575 62.886 61.300 0.020 0.000 1.343 27 I CB -0.391 37.617 38.000 0.013 0.000 1.046 27 I HN 0.382 nan 8.210 nan 0.000 0.405 28 S N 0.865 116.571 115.700 0.009 0.000 2.359 28 S HA -0.196 4.268 4.470 -0.009 0.000 0.224 28 S C 1.867 176.471 174.600 0.007 0.000 1.035 28 S CA 1.889 60.094 58.200 0.008 0.000 1.018 28 S CB -0.306 62.895 63.200 0.002 0.000 0.876 28 S HN 0.394 nan 8.310 nan 0.000 0.448 29 N N 1.131 119.834 118.700 0.005 0.000 2.106 29 N HA 0.058 4.793 4.740 -0.009 0.000 0.188 29 N C 1.814 177.328 175.510 0.006 0.000 1.029 29 N CA 1.374 54.427 53.050 0.004 0.000 0.848 29 N CB -0.502 37.987 38.487 0.003 0.000 1.007 29 N HN 0.448 nan 8.380 nan 0.000 0.423 30 I N 0.763 121.339 120.570 0.010 0.000 2.233 30 I HA -0.116 4.048 4.170 -0.009 0.000 0.243 30 I C 1.628 177.750 176.117 0.008 0.000 1.093 30 I CA 0.817 62.123 61.300 0.011 0.000 1.380 30 I CB -0.077 37.934 38.000 0.018 0.000 1.067 30 I HN 0.001 nan 8.210 nan 0.000 0.413 31 L N 0.107 121.339 121.223 0.015 0.000 2.558 31 L HA 0.243 4.577 4.340 -0.009 0.000 0.225 31 L C 1.674 178.548 176.870 0.007 0.000 1.128 31 L CA 0.667 55.514 54.840 0.011 0.000 0.868 31 L CB -0.343 41.731 42.059 0.024 0.000 1.006 31 L HN 0.520 nan 8.230 nan 0.000 0.454 32 G N -0.271 108.533 108.800 0.007 0.000 2.217 32 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.246 32 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.246 32 G C 0.402 175.305 174.900 0.004 0.000 0.990 32 G CA -0.127 44.975 45.100 0.003 0.000 0.627 32 G HN 0.178 nan 8.290 nan 0.000 0.522 33 K N 0.691 121.096 120.400 0.008 0.000 2.238 33 K HA 0.574 4.889 4.320 -0.009 0.000 0.239 33 K C -2.489 174.118 176.600 0.013 0.000 0.987 33 K CA -2.073 54.220 56.287 0.010 0.000 0.857 33 K CB 1.299 33.807 32.500 0.014 0.000 1.154 33 K HN -0.056 nan 8.250 nan 0.000 0.439 34 P HA -0.070 nan 4.420 nan 0.000 0.264 34 P C 0.023 177.339 177.300 0.026 0.000 1.179 34 P CA 0.064 63.172 63.100 0.013 0.000 0.763 34 P CB 0.319 32.027 31.700 0.014 0.000 0.806 35 V N -0.811 119.113 119.914 0.016 0.000 2.759 35 V HA 0.514 4.629 4.120 -0.009 0.000 0.342 35 V C 1.250 177.350 176.094 0.010 0.000 1.228 35 V CA 0.245 62.561 62.300 0.028 0.000 1.302 35 V CB -0.141 31.692 31.823 0.017 0.000 1.496 35 V HN 0.502 nan 8.190 nan 0.000 0.628 36 A N 0.114 122.927 122.820 -0.012 0.000 2.019 36 A HA -0.047 4.268 4.320 -0.009 0.000 0.219 36 A C 1.656 179.116 177.584 -0.207 0.000 1.164 36 A CA 1.849 53.808 52.037 -0.131 0.000 0.644 36 A CB -0.582 18.292 19.000 -0.210 0.000 0.805 36 A HN 0.737 nan 8.150 nan 0.000 0.449 37 Y N -1.338 118.954 120.300 -0.014 0.000 2.458 37 Y HA 0.375 4.919 4.550 -0.010 0.000 0.256 37 Y C 0.748 176.643 175.900 -0.009 0.000 1.159 37 Y CA -0.593 57.499 58.100 -0.012 0.000 1.261 37 Y CB 0.225 38.675 38.460 -0.018 0.000 1.119 37 Y HN 0.236 nan 8.280 nan 0.000 0.524 38 I N 1.712 122.343 120.570 0.102 0.000 2.618 38 I HA 0.006 4.171 4.170 -0.009 0.000 0.284 38 I C -0.233 175.907 176.117 0.037 0.000 1.146 38 I CA 0.248 61.584 61.300 0.060 0.000 1.425 38 I CB 0.416 38.434 38.000 0.030 0.000 1.383 38 I HN 0.058 nan 8.210 nan 0.000 0.562 39 M N 7.062 126.682 119.600 0.034 0.000 2.367 39 M HA 0.337 4.812 4.480 -0.009 0.000 0.339 39 M C -0.061 176.239 176.300 -0.001 0.000 1.177 39 M CA -0.297 55.014 55.300 0.019 0.000 1.068 39 M CB 1.718 34.332 32.600 0.024 0.000 1.602 39 M HN 0.685 nan 8.290 nan 0.000 0.457 40 S N 1.787 117.484 115.700 -0.005 0.000 2.627 40 S HA 0.835 5.299 4.470 -0.009 0.000 0.283 40 S C -1.241 173.359 174.600 -0.001 0.000 1.127 40 S CA -0.849 57.342 58.200 -0.015 0.000 0.863 40 S CB 2.417 65.602 63.200 -0.025 0.000 1.121 40 S HN 0.761 nan 8.310 nan 0.000 0.479 41 N N -0.637 118.065 118.700 0.002 0.000 2.636 41 N HA 0.362 5.096 4.740 -0.009 0.000 0.261 41 N C -2.417 173.136 175.510 0.071 0.000 1.195 41 N CA -0.518 52.550 53.050 0.029 0.000 0.902 41 N CB 1.576 40.066 38.487 0.004 0.000 1.627 41 N HN 0.818 nan 8.380 nan 0.000 0.491 42 Y N 1.812 122.100 120.300 -0.020 0.000 2.575 42 Y HA 0.467 5.015 4.550 -0.004 0.000 0.326 42 Y C -1.207 174.714 175.900 0.036 0.000 0.979 42 Y CA -0.899 57.197 58.100 -0.006 0.000 1.286 42 Y CB 0.630 39.083 38.460 -0.012 0.000 1.093 42 Y HN 0.423 nan 8.280 nan 0.000 0.501 43 D N 5.267 125.448 120.400 -0.364 0.000 2.412 43 D HA 0.078 4.712 4.640 -0.009 0.000 0.224 43 D C -1.343 174.725 176.300 -0.387 0.000 1.093 43 D CA -0.238 53.571 54.000 -0.319 0.000 0.850 43 D CB 0.132 40.854 40.800 -0.130 0.000 1.046 43 D HN 0.565 nan 8.370 nan 0.000 0.507 44 Y N 3.852 123.787 120.300 -0.608 0.000 2.436 44 Y HA 0.294 4.843 4.550 -0.001 0.000 0.343 44 Y C -0.697 175.114 175.900 -0.148 0.000 1.008 44 Y CA -0.050 57.816 58.100 -0.390 0.000 1.241 44 Y CB 0.587 38.858 38.460 -0.315 0.000 1.153 44 Y HN 0.228 nan 8.280 nan 0.000 0.521 45 Q N 6.839 126.318 119.800 -0.535 0.000 2.616 45 Q HA 0.113 4.448 4.340 -0.009 0.000 0.250 45 Q C 0.675 176.398 176.000 -0.462 0.000 0.991 45 Q CA -0.334 55.229 55.803 -0.400 0.000 0.707 45 Q CB 1.695 30.344 28.738 -0.149 0.000 1.247 45 Q HN 0.920 nan 8.270 nan 0.000 0.491 46 K N 1.888 121.888 120.400 -0.667 0.000 2.147 46 K HA -0.047 4.267 4.320 -0.009 0.000 0.205 46 K C 0.798 177.303 176.600 -0.158 0.000 1.049 46 K CA 1.215 57.228 56.287 -0.458 0.000 0.936 46 K CB 0.441 32.747 32.500 -0.324 0.000 0.722 46 K HN 0.261 nan 8.250 nan 0.000 0.446 47 N N 0.944 119.565 118.700 -0.133 0.000 2.336 47 N HA -0.027 4.707 4.740 -0.009 0.000 0.189 47 N C -0.176 175.314 175.510 -0.033 0.000 1.113 47 N CA -0.043 52.970 53.050 -0.061 0.000 0.858 47 N CB 0.088 38.541 38.487 -0.056 0.000 0.970 47 N HN 0.126 nan 8.380 nan 0.000 0.471 48 L N 1.805 123.016 121.223 -0.020 0.000 2.490 48 L HA 0.052 4.386 4.340 -0.009 0.000 0.274 48 L C 0.090 176.987 176.870 0.045 0.000 1.201 48 L CA 0.552 55.414 54.840 0.037 0.000 0.869 48 L CB 0.262 42.389 42.059 0.114 0.000 1.123 48 L HN -0.033 nan 8.230 nan 0.000 0.484 49 R N 4.393 124.888 120.500 -0.008 0.000 2.807 49 R HA 0.635 4.969 4.340 -0.009 0.000 0.276 49 R C -1.634 174.568 176.300 -0.163 0.000 0.979 49 R CA -0.718 55.341 56.100 -0.068 0.000 0.928 49 R CB 2.079 32.336 30.300 -0.072 0.000 1.191 49 R HN 0.549 nan 8.270 nan 0.000 0.471 50 F N 0.336 119.996 119.950 -0.483 0.000 2.574 50 F HA 0.220 4.737 4.527 -0.016 0.000 0.313 50 F C -0.454 175.113 175.800 -0.390 0.000 1.130 50 F CA -0.962 56.638 58.000 -0.666 0.000 0.936 50 F CB 1.877 39.994 39.000 -1.472 0.000 1.219 50 F HN 0.678 nan 8.300 nan 0.000 0.445 51 S N 3.269 118.469 115.700 -0.833 0.000 3.581 51 S HA -0.055 4.409 4.470 -0.009 0.000 0.354 51 S C 1.011 175.390 174.600 -0.368 0.000 1.059 51 S CA 1.358 59.150 58.200 -0.680 0.000 1.060 51 S CB -2.005 60.665 63.200 -0.883 0.000 0.908 51 S HN 2.434 nan 8.310 nan 0.000 0.475 52 G N -0.860 107.784 108.800 -0.259 0.000 2.143 52 G HA2 -0.165 3.789 3.960 -0.009 0.000 0.249 52 G HA3 -0.165 3.789 3.960 -0.009 0.000 0.249 52 G C -0.097 174.723 174.900 -0.132 0.000 0.981 52 G CA 0.488 45.488 45.100 -0.167 0.000 0.665 52 G HN 1.618 nan 8.290 nan 0.000 0.528 53 S N -0.931 114.683 115.700 -0.143 0.000 2.547 53 S HA 0.602 5.067 4.470 -0.009 0.000 0.281 53 S C 0.298 174.868 174.600 -0.049 0.000 1.118 53 S CA 0.040 58.190 58.200 -0.083 0.000 0.947 53 S CB 1.507 64.660 63.200 -0.078 0.000 1.053 53 S HN 0.401 nan 8.310 nan 0.000 0.482 54 N N 2.593 121.286 118.700 -0.012 0.000 2.276 54 N HA 0.140 4.875 4.740 -0.009 0.000 0.212 54 N C -0.105 175.440 175.510 0.059 0.000 1.127 54 N CA -0.052 53.010 53.050 0.020 0.000 0.834 54 N CB 0.184 38.678 38.487 0.011 0.000 1.014 54 N HN 0.541 nan 8.380 nan 0.000 0.491 55 E N -0.118 120.118 120.200 0.060 0.000 2.409 55 E HA 0.156 4.500 4.350 -0.009 0.000 0.257 55 E C 0.485 177.179 176.600 0.157 0.000 1.150 55 E CA -0.137 56.318 56.400 0.092 0.000 0.942 55 E CB 0.058 29.802 29.700 0.075 0.000 0.979 55 E HN 0.319 nan 8.360 nan 0.000 0.447 56 G N 1.023 109.918 108.800 0.159 0.000 2.115 56 G HA2 0.012 3.966 3.960 -0.009 0.000 0.244 56 G HA3 0.012 3.966 3.960 -0.009 0.000 0.244 56 G C -0.759 174.317 174.900 0.294 0.000 1.105 56 G CA 0.594 45.812 45.100 0.196 0.000 0.893 56 G HN 0.395 nan 8.290 nan 0.000 0.443 57 Y N 1.309 121.684 120.300 0.125 0.000 2.480 57 Y HA 0.462 5.005 4.550 -0.011 0.000 0.329 57 Y C -0.947 175.022 175.900 0.115 0.000 1.127 57 Y CA -1.587 56.589 58.100 0.126 0.000 1.037 57 Y CB 1.115 39.661 38.460 0.144 0.000 1.320 57 Y HN 0.661 nan 8.280 nan 0.000 0.446 58 C N 6.574 125.450 119.300 -0.705 0.000 2.364 58 C HA 0.588 5.043 4.460 -0.009 0.000 0.324 58 C C -1.134 173.395 174.990 -0.767 0.000 1.234 58 C CA -0.806 57.880 59.018 -0.553 0.000 1.417 58 C CB -0.090 27.522 27.740 -0.214 0.000 2.101 58 C HN 0.644 nan 8.230 nan 0.000 0.466 59 F N 4.093 123.645 119.950 -0.662 0.000 2.444 59 F HA 0.737 5.261 4.527 -0.006 0.000 0.342 59 F C -0.607 175.085 175.800 -0.179 0.000 1.121 59 F CA -0.983 56.806 58.000 -0.350 0.000 0.997 59 F CB 1.073 40.004 39.000 -0.114 0.000 1.130 59 F HN 0.348 nan 8.300 nan 0.000 0.454 60 V N 7.436 127.035 119.914 -0.525 0.000 2.357 60 V HA 0.480 4.595 4.120 -0.009 0.000 0.284 60 V C -0.363 175.210 176.094 -0.868 0.000 1.018 60 V CA -0.790 61.153 62.300 -0.595 0.000 0.841 60 V CB 1.389 32.998 31.823 -0.358 0.000 0.991 60 V HN 0.747 nan 8.190 nan 0.000 0.437 61 R N 4.899 124.885 120.500 -0.857 0.000 2.387 61 R HA 0.715 5.050 4.340 -0.009 0.000 0.314 61 R C -1.551 174.503 176.300 -0.410 0.000 0.958 61 R CA -0.594 55.099 56.100 -0.678 0.000 0.846 61 R CB 1.097 31.038 30.300 -0.598 0.000 1.147 61 R HN 0.696 nan 8.270 nan 0.000 0.447 62 L N 4.029 125.011 121.223 -0.402 0.000 2.294 62 L HA 0.404 4.739 4.340 -0.009 0.000 0.283 62 L C -0.523 176.270 176.870 -0.129 0.000 1.015 62 L CA -0.460 54.201 54.840 -0.298 0.000 0.831 62 L CB 2.146 43.909 42.059 -0.494 0.000 1.217 62 L HN 0.634 nan 8.230 nan 0.000 0.420 63 T N 1.132 115.648 114.554 -0.063 0.000 2.770 63 T HA 0.256 4.601 4.350 -0.009 0.000 0.297 63 T C 0.454 175.165 174.700 0.018 0.000 0.997 63 T CA -0.415 61.681 62.100 -0.005 0.000 0.949 63 T CB 1.091 69.955 68.868 -0.006 0.000 0.941 63 T HN 0.613 nan 8.240 nan 0.000 0.457 64 S N 2.029 117.756 115.700 0.046 0.000 3.812 64 S HA -0.115 4.350 4.470 -0.009 0.000 0.341 64 S C 0.078 174.706 174.600 0.046 0.000 1.057 64 S CA 0.153 58.378 58.200 0.041 0.000 1.015 64 S CB -1.052 62.160 63.200 0.019 0.000 0.893 64 S HN 0.562 nan 8.310 nan 0.000 0.476 72 N N 1.838 120.484 118.700 -0.089 0.000 2.370 72 N HA 0.189 4.923 4.740 -0.009 0.000 0.198 72 N C 0.304 175.758 175.510 -0.093 0.000 1.156 72 N CA 0.047 53.058 53.050 -0.065 0.000 0.839 72 N CB -0.117 38.348 38.487 -0.036 0.000 0.989 72 N HN 0.439 nan 8.380 nan 0.000 0.468 73 N N 0.526 119.104 118.700 -0.203 0.000 2.223 73 N HA -0.121 4.614 4.740 -0.009 0.000 0.185 73 N C 1.845 177.259 175.510 -0.160 0.000 1.016 73 N CA 0.760 53.583 53.050 -0.379 0.000 0.863 73 N CB -0.214 37.741 38.487 -0.888 0.000 0.983 73 N HN 0.143 nan 8.380 nan 0.000 0.429 74 S N 0.088 115.725 115.700 -0.105 0.000 2.414 74 S HA 0.034 4.498 4.470 -0.009 0.000 0.227 74 S C 1.783 176.395 174.600 0.019 0.000 1.022 74 S CA 0.169 58.359 58.200 -0.016 0.000 0.958 74 S CB -0.072 63.112 63.200 -0.028 0.000 0.797 74 S HN 0.024 nan 8.310 nan 0.000 0.493 75 L N 1.503 122.728 121.223 0.003 0.000 2.017 75 L HA 0.045 4.379 4.340 -0.009 0.000 0.208 75 L C 2.358 179.252 176.870 0.040 0.000 1.073 75 L CA 1.453 56.302 54.840 0.016 0.000 0.745 75 L CB -1.431 40.630 42.059 0.003 0.000 0.894 75 L HN 0.420 nan 8.230 nan 0.000 0.432 76 L N -0.282 120.980 121.223 0.065 0.000 2.046 76 L HA -0.120 4.214 4.340 -0.009 0.000 0.208 76 L C 2.479 179.418 176.870 0.116 0.000 1.077 76 L CA 2.033 56.937 54.840 0.107 0.000 0.747 76 L CB -0.933 41.233 42.059 0.177 0.000 0.896 76 L HN 0.208 nan 8.230 nan 0.000 0.432 77 A N -1.104 121.814 122.820 0.164 0.000 1.933 77 A HA -0.246 4.069 4.320 -0.009 0.000 0.218 77 A C 2.169 179.782 177.584 0.049 0.000 1.175 77 A CA 1.770 53.873 52.037 0.110 0.000 0.628 77 A CB -0.835 18.256 19.000 0.152 0.000 0.814 77 A HN 0.587 nan 8.150 nan 0.000 0.444 78 D N -0.318 120.110 120.400 0.048 0.000 2.097 78 D HA -0.165 4.470 4.640 -0.009 0.000 0.197 78 D C 1.946 178.261 176.300 0.025 0.000 0.984 78 D CA 1.561 55.580 54.000 0.032 0.000 0.826 78 D CB -0.025 40.792 40.800 0.028 0.000 0.973 78 D HN 0.315 nan 8.370 nan 0.000 0.460 79 K N 0.692 121.107 120.400 0.026 0.000 2.057 79 K HA -0.030 4.285 4.320 -0.009 0.000 0.207 79 K C 2.299 178.905 176.600 0.010 0.000 1.049 79 K CA 0.837 57.136 56.287 0.019 0.000 0.931 79 K CB -0.536 31.975 32.500 0.019 0.000 0.714 79 K HN 0.192 nan 8.250 nan 0.000 0.440 80 I N 0.329 120.899 120.570 0.000 0.000 2.226 80 I HA -0.280 3.884 4.170 -0.009 0.000 0.245 80 I C 1.821 177.928 176.117 -0.017 0.000 1.100 80 I CA 1.591 62.876 61.300 -0.025 0.000 1.374 80 I CB -0.447 37.517 38.000 -0.059 0.000 1.057 80 I HN 0.205 nan 8.210 nan 0.000 0.413 81 T N 0.553 115.104 114.554 -0.005 0.000 2.759 81 T HA -0.150 4.195 4.350 -0.009 0.000 0.269 81 T C 1.933 176.645 174.700 0.020 0.000 1.042 81 T CA 1.070 63.174 62.100 0.006 0.000 1.140 81 T CB -0.085 68.794 68.868 0.019 0.000 0.864 81 T HN 0.136 nan 8.240 nan 0.000 0.455 82 K N 1.156 121.570 120.400 0.023 0.000 2.025 82 K HA 0.142 4.456 4.320 -0.009 0.000 0.207 82 K C 2.211 178.841 176.600 0.049 0.000 1.049 82 K CA 0.890 57.195 56.287 0.031 0.000 0.933 82 K CB -0.929 31.587 32.500 0.027 0.000 0.714 82 K HN 0.375 nan 8.250 nan 0.000 0.438 83 I N 1.085 121.687 120.570 0.053 0.000 2.118 83 I HA -0.330 3.834 4.170 -0.009 0.000 0.241 83 I C 2.216 178.406 176.117 0.123 0.000 1.070 83 I CA 1.368 62.728 61.300 0.100 0.000 1.327 83 I CB -0.346 37.666 38.000 0.018 0.000 1.034 83 I HN 0.034 nan 8.210 nan 0.000 0.405 84 L N 0.120 121.371 121.223 0.046 0.000 2.056 84 L HA -0.166 4.169 4.340 -0.009 0.000 0.207 84 L C 2.781 179.684 176.870 0.054 0.000 1.078 84 L CA 1.521 56.385 54.840 0.039 0.000 0.749 84 L CB -0.783 41.274 42.059 -0.002 0.000 0.901 84 L HN 0.336 nan 8.230 nan 0.000 0.433 85 S N -0.428 115.299 115.700 0.045 0.000 2.382 85 S HA -0.243 4.222 4.470 -0.009 0.000 0.228 85 S C 1.669 176.286 174.600 0.028 0.000 1.027 85 S CA 1.643 59.866 58.200 0.038 0.000 0.991 85 S CB -0.893 62.328 63.200 0.034 0.000 0.823 85 S HN 0.554 nan 8.310 nan 0.000 0.469 86 N N 1.179 119.896 118.700 0.029 0.000 2.028 86 N HA -0.216 4.519 4.740 -0.009 0.000 0.194 86 N C 1.972 177.444 175.510 -0.063 0.000 1.050 86 N CA 1.414 54.444 53.050 -0.034 0.000 0.848 86 N CB -0.309 38.142 38.487 -0.060 0.000 1.038 86 N HN 0.490 nan 8.380 nan 0.000 0.423 87 H N -0.650 118.401 119.070 -0.032 0.000 2.428 87 H HA 0.003 4.554 4.556 -0.009 0.000 0.296 87 H C 1.269 176.566 175.328 -0.051 0.000 1.062 87 H CA 0.850 56.869 56.048 -0.049 0.000 1.350 87 H CB 0.438 30.160 29.762 -0.068 0.000 1.403 87 H HN 0.269 nan 8.280 nan 0.000 0.533 88 L N -0.182 121.089 121.223 0.081 0.000 2.638 88 L HA 0.100 4.434 4.340 -0.009 0.000 0.232 88 L C 0.842 177.736 176.870 0.039 0.000 1.099 88 L CA 0.333 55.199 54.840 0.042 0.000 0.883 88 L CB 0.445 42.529 42.059 0.041 0.000 1.136 88 L HN -0.041 nan 8.230 nan 0.000 0.492 89 S N -0.693 115.027 115.700 0.033 0.000 3.682 89 S HA -0.157 4.307 4.470 -0.009 0.000 0.354 89 S C 0.148 174.777 174.600 0.049 0.000 1.034 89 S CA 0.709 58.928 58.200 0.031 0.000 1.084 89 S CB -1.953 61.261 63.200 0.022 0.000 0.903 89 S HN 0.217 nan 8.310 nan 0.000 0.470 90 V N 1.172 121.120 119.914 0.056 0.000 2.567 90 V HA 0.370 4.484 4.120 -0.009 0.000 0.289 90 V C 0.597 176.736 176.094 0.076 0.000 1.049 90 V CA -0.774 61.571 62.300 0.075 0.000 0.969 90 V CB 1.240 33.105 31.823 0.070 0.000 0.995 90 V HN 0.409 nan 8.190 nan 0.000 0.471 91 K N 6.802 127.259 120.400 0.094 0.000 2.484 91 K HA 0.107 4.421 4.320 -0.009 0.000 0.280 91 K C -1.810 174.854 176.600 0.106 0.000 1.013 91 K CA -0.742 55.603 56.287 0.096 0.000 1.029 91 K CB 0.399 32.967 32.500 0.114 0.000 0.902 91 K HN 0.517 nan 8.250 nan 0.000 0.481 92 P HA -0.220 nan 4.420 nan 0.000 0.218 92 P C 0.752 178.133 177.300 0.134 0.000 1.148 92 P CA 1.276 64.431 63.100 0.092 0.000 0.822 92 P CB 0.090 31.835 31.700 0.074 0.000 0.784 93 R N -0.889 119.703 120.500 0.153 0.000 2.307 93 R HA 0.067 4.401 4.340 -0.009 0.000 0.199 93 R C 0.833 177.331 176.300 0.329 0.000 1.000 93 R CA 0.662 56.887 56.100 0.209 0.000 1.023 93 R CB -0.253 30.151 30.300 0.172 0.000 0.908 93 R HN 0.046 nan 8.270 nan 0.000 0.473 94 R N 1.269 121.954 120.500 0.308 0.000 2.696 94 R HA 0.292 4.626 4.340 -0.009 0.000 0.355 94 R C -0.910 175.554 176.300 0.273 0.000 1.138 94 R CA -0.198 56.176 56.100 0.456 0.000 1.059 94 R CB 1.309 31.858 30.300 0.415 0.000 1.380 94 R HN -0.018 nan 8.270 nan 0.000 0.578 95 V N 1.318 121.332 119.914 0.166 0.000 2.444 95 V HA 0.350 4.464 4.120 -0.009 0.000 0.294 95 V C -1.144 175.009 176.094 0.099 0.000 1.022 95 V CA -1.014 61.302 62.300 0.026 0.000 0.850 95 V CB 1.926 33.760 31.823 0.018 0.000 0.992 95 V HN 0.207 nan 8.190 nan 0.000 0.426 96 Y N 5.800 126.031 120.300 -0.115 0.000 2.373 96 Y HA 0.741 5.288 4.550 -0.006 0.000 0.336 96 Y C -0.852 175.071 175.900 0.038 0.000 0.979 96 Y CA -0.817 57.267 58.100 -0.028 0.000 1.080 96 Y CB 1.624 40.000 38.460 -0.140 0.000 1.190 96 Y HN 0.568 nan 8.280 nan 0.000 0.446 97 I N 6.016 126.365 120.570 -0.368 0.000 2.418 97 I HA 0.363 4.528 4.170 -0.009 0.000 0.287 97 I C -0.909 174.959 176.117 -0.414 0.000 1.008 97 I CA -0.671 60.427 61.300 -0.338 0.000 1.104 97 I CB 1.960 39.806 38.000 -0.256 0.000 1.264 97 I HN 0.613 nan 8.210 nan 0.000 0.438 98 E N 6.413 126.403 120.200 -0.349 0.000 2.210 98 E HA 0.482 4.827 4.350 -0.009 0.000 0.266 98 E C -1.652 174.762 176.600 -0.311 0.000 0.883 98 E CA -0.650 55.647 56.400 -0.171 0.000 0.761 98 E CB 1.471 31.276 29.700 0.174 0.000 1.156 98 E HN 0.352 nan 8.360 nan 0.000 0.412 99 F N 3.492 123.414 119.950 -0.046 0.000 2.405 99 F HA 0.452 4.975 4.527 -0.008 0.000 0.355 99 F C 0.550 176.352 175.800 0.004 0.000 1.121 99 F CA -0.691 57.291 58.000 -0.030 0.000 1.112 99 F CB 1.184 40.164 39.000 -0.032 0.000 1.126 99 F HN 0.195 nan 8.300 nan 0.000 0.481 100 R N 2.108 122.693 120.500 0.141 0.000 2.637 100 R HA 0.452 4.787 4.340 -0.009 0.000 0.291 100 R C -1.277 175.081 176.300 0.096 0.000 0.963 100 R CA -1.084 55.081 56.100 0.109 0.000 0.901 100 R CB 1.763 32.109 30.300 0.078 0.000 1.160 100 R HN 0.584 nan 8.270 nan 0.000 0.457 107 F N 1.617 121.573 119.950 0.010 0.000 2.469 107 F HA 0.858 5.379 4.527 -0.010 0.000 0.332 107 F C 0.601 176.385 175.800 -0.026 0.000 1.103 107 F CA -0.639 57.342 58.000 -0.031 0.000 0.979 107 F CB 2.044 41.072 39.000 0.047 0.000 1.137 107 F HN 0.495 nan 8.300 nan 0.000 0.463 108 A N 3.399 126.121 122.820 -0.163 0.000 2.423 108 A HA 0.905 5.219 4.320 -0.009 0.000 0.304 108 A C -1.889 175.442 177.584 -0.421 0.000 1.104 108 A CA -0.497 51.477 52.037 -0.106 0.000 0.757 108 A CB 1.164 20.113 19.000 -0.084 0.000 1.313 108 A HN 0.540 nan 8.150 nan 0.000 0.423 109 F N 0.207 120.211 119.950 0.090 0.000 2.588 109 F HA 0.505 5.025 4.527 -0.010 0.000 0.314 109 F C 0.470 176.353 175.800 0.138 0.000 1.134 109 F CA -0.314 57.762 58.000 0.127 0.000 0.961 109 F CB 2.458 41.618 39.000 0.266 0.000 1.239 109 F HN 0.534 nan 8.300 nan 0.000 0.448 110 S N 1.124 116.974 115.700 0.250 0.000 2.586 110 S HA 0.468 4.933 4.470 -0.009 0.000 0.274 110 S C 1.213 175.948 174.600 0.224 0.000 1.281 110 S CA 0.076 58.394 58.200 0.196 0.000 1.035 110 S CB 1.368 64.638 63.200 0.117 0.000 0.962 110 S HN 0.901 nan 8.310 nan 0.000 0.512 111 G N 2.046 110.985 108.800 0.232 0.000 2.471 111 G HA2 -0.149 3.806 3.960 -0.009 0.000 0.219 111 G HA3 -0.149 3.806 3.960 -0.009 0.000 0.219 111 G C 1.504 176.523 174.900 0.198 0.000 1.125 111 G CA 0.850 46.136 45.100 0.309 0.000 0.775 111 G HN 0.915 nan 8.290 nan 0.000 0.548 112 S N 0.898 116.639 115.700 0.068 0.000 2.399 112 S HA -0.044 4.420 4.470 -0.009 0.000 0.231 112 S C 2.212 176.748 174.600 -0.107 0.000 1.022 112 S CA 0.820 59.023 58.200 0.004 0.000 0.983 112 S CB -0.414 62.785 63.200 -0.002 0.000 0.803 112 S HN 0.305 nan 8.310 nan 0.000 0.480 113 L N -0.539 120.506 121.223 -0.296 0.000 2.151 113 L HA -0.195 4.139 4.340 -0.009 0.000 0.215 113 L C 1.917 178.433 176.870 -0.590 0.000 1.084 113 L CA 1.728 56.208 54.840 -0.600 0.000 0.764 113 L CB -0.636 40.762 42.059 -1.102 0.000 0.891 113 L HN 0.364 nan 8.230 nan 0.000 0.435 114 F N -2.820 117.158 119.950 0.047 0.000 2.667 114 F HA 0.272 4.793 4.527 -0.009 0.000 0.288 114 F C 2.041 177.853 175.800 0.021 0.000 1.086 114 F CA 0.393 58.410 58.000 0.028 0.000 1.297 114 F CB -0.653 38.357 39.000 0.016 0.000 1.059 114 F HN -0.154 nan 8.300 nan 0.000 0.624 115 G N -0.463 108.449 108.800 0.187 0.000 2.805 115 G HA2 0.516 4.470 3.960 -0.009 0.000 0.214 115 G HA3 0.516 4.470 3.960 -0.009 0.000 0.214 115 G C 0.461 175.397 174.900 0.060 0.000 1.220 115 G CA 0.520 45.687 45.100 0.113 0.000 0.854 115 G HN 0.555 nan 8.290 nan 0.000 0.623 116 G N 0.000 108.826 108.800 0.043 0.000 5.446 116 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 116 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 116 G CA 0.000 nan 45.100 nan 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925