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 2jjt_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELQVIQPDKS VSVAAGESAI LHcTVTSLIP VGPIQWFRGA GPARELIYNQ DATA SEQUENCE KEGHFPRVTT VSESTKRENM DFSISISNIT PADAGTYYcV KFRKGSPDTE DATA SEQUENCE FKSGAGTELS VRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.634 176.600 0.056 0.000 1.382 3 E CA 0.000 56.434 56.400 0.057 0.000 0.976 3 E CB 0.000 29.713 29.700 0.022 0.000 0.812 4 L N 3.275 124.562 121.223 0.107 0.000 2.573 4 L HA 0.125 4.465 4.340 -0.000 0.000 0.290 4 L C -0.422 176.464 176.870 0.027 0.000 1.247 4 L CA 1.005 55.905 54.840 0.101 0.000 0.876 4 L CB 0.278 42.468 42.059 0.218 0.000 1.123 4 L HN 0.621 nan 8.230 nan 0.000 0.505 5 Q N 3.718 123.532 119.800 0.023 0.000 2.321 5 Q HA 0.421 4.761 4.340 -0.000 0.000 0.270 5 Q C -1.338 174.664 176.000 0.003 0.000 1.032 5 Q CA -0.808 54.993 55.803 -0.004 0.000 0.784 5 Q CB 2.570 31.310 28.738 0.003 0.000 1.264 5 Q HN 0.472 nan 8.270 nan 0.000 0.448 6 V N 4.851 124.750 119.914 -0.026 0.000 2.364 6 V HA 0.430 4.550 4.120 -0.000 0.000 0.272 6 V C -0.186 175.900 176.094 -0.014 0.000 1.036 6 V CA -0.294 61.987 62.300 -0.031 0.000 0.880 6 V CB 0.779 32.550 31.823 -0.086 0.000 0.991 6 V HN 0.651 nan 8.190 nan 0.000 0.460 7 I N 5.000 125.581 120.570 0.018 0.000 2.410 7 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 7 I C -0.181 175.975 176.117 0.065 0.000 1.009 7 I CA -0.394 60.927 61.300 0.035 0.000 1.111 7 I CB 1.779 39.802 38.000 0.039 0.000 1.262 7 I HN 0.577 nan 8.210 nan 0.000 0.443 8 Q N 7.824 127.666 119.800 0.070 0.000 2.390 8 Q HA 0.254 4.593 4.340 -0.000 0.000 0.249 8 Q C -1.541 174.525 176.000 0.110 0.000 0.996 8 Q CA -1.724 54.156 55.803 0.127 0.000 0.899 8 Q CB 1.592 30.409 28.738 0.133 0.000 1.216 8 Q HN 0.430 nan 8.270 nan 0.000 0.465 9 P HA -0.123 nan 4.420 nan 0.000 0.218 9 P C -0.414 176.932 177.300 0.076 0.000 1.149 9 P CA 1.012 64.153 63.100 0.069 0.000 0.817 9 P CB 0.373 32.089 31.700 0.027 0.000 0.785 10 D N 0.517 120.988 120.400 0.118 0.000 2.359 10 D HA 0.115 4.755 4.640 -0.000 0.000 0.230 10 D C 1.048 177.393 176.300 0.075 0.000 1.118 10 D CA -0.272 53.786 54.000 0.097 0.000 0.844 10 D CB 1.378 42.254 40.800 0.127 0.000 1.059 10 D HN 0.065 nan 8.370 nan 0.000 0.493 11 K N 0.448 120.878 120.400 0.051 0.000 2.211 11 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 11 K C 0.728 177.346 176.600 0.031 0.000 1.050 11 K CA 0.606 56.915 56.287 0.038 0.000 0.945 11 K CB 0.157 32.675 32.500 0.030 0.000 0.732 11 K HN 0.410 nan 8.250 nan 0.000 0.451 12 S N -0.495 115.223 115.700 0.030 0.000 2.536 12 S HA 0.484 4.953 4.470 -0.000 0.000 0.271 12 S C -0.757 173.850 174.600 0.011 0.000 1.134 12 S CA -1.064 57.148 58.200 0.020 0.000 0.897 12 S CB 2.164 65.374 63.200 0.017 0.000 1.094 12 S HN -0.157 nan 8.310 nan 0.000 0.473 13 V N 1.942 121.852 119.914 -0.007 0.000 2.604 13 V HA 0.815 4.935 4.120 -0.000 0.000 0.305 13 V C -0.233 175.843 176.094 -0.030 0.000 1.043 13 V CA -0.566 61.715 62.300 -0.032 0.000 0.888 13 V CB 1.905 33.677 31.823 -0.085 0.000 0.995 13 V HN 1.006 nan 8.190 nan 0.000 0.429 14 S N 3.614 119.296 115.700 -0.029 0.000 2.659 14 S HA 0.812 5.282 4.470 -0.000 0.000 0.312 14 S C -1.037 173.543 174.600 -0.034 0.000 1.114 14 S CA -0.395 57.790 58.200 -0.024 0.000 1.063 14 S CB 1.162 64.355 63.200 -0.012 0.000 0.996 14 S HN 0.516 nan 8.310 nan 0.000 0.478 15 V N 3.274 123.165 119.914 -0.038 0.000 2.876 15 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 15 V C 0.401 176.476 176.094 -0.031 0.000 1.085 15 V CA -1.098 61.175 62.300 -0.044 0.000 0.945 15 V CB 1.681 33.463 31.823 -0.068 0.000 1.017 15 V HN 1.022 nan 8.190 nan 0.000 0.428 16 A N 2.147 124.950 122.820 -0.029 0.000 2.371 16 A HA 0.775 5.095 4.320 -0.000 0.000 0.257 16 A C 0.616 178.186 177.584 -0.023 0.000 1.089 16 A CA 0.234 52.258 52.037 -0.022 0.000 0.794 16 A CB 0.410 19.398 19.000 -0.019 0.000 1.029 16 A HN 1.600 nan 8.150 nan 0.000 0.488 17 A N 0.844 123.655 122.820 -0.016 0.000 2.498 17 A HA 0.500 4.820 4.320 -0.000 0.000 0.239 17 A C 1.556 179.131 177.584 -0.016 0.000 1.068 17 A CA 0.697 52.725 52.037 -0.014 0.000 0.766 17 A CB -0.534 18.462 19.000 -0.007 0.000 1.003 17 A HN 2.736 nan 8.150 nan 0.000 0.497 18 G N 0.984 109.774 108.800 -0.018 0.000 2.176 18 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.253 18 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.253 18 G C 0.066 174.951 174.900 -0.026 0.000 0.979 18 G CA 0.597 45.686 45.100 -0.018 0.000 0.641 18 G HN 0.867 nan 8.290 nan 0.000 0.530 19 E N 0.104 120.283 120.200 -0.034 0.000 2.284 19 E HA 0.640 4.990 4.350 -0.000 0.000 0.255 19 E C -0.250 176.314 176.600 -0.060 0.000 1.052 19 E CA -0.560 55.814 56.400 -0.043 0.000 0.904 19 E CB 1.215 30.889 29.700 -0.043 0.000 1.217 19 E HN 0.119 nan 8.360 nan 0.000 0.438 20 S N 0.029 115.685 115.700 -0.073 0.000 2.586 20 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 20 S C -0.601 173.921 174.600 -0.130 0.000 1.281 20 S CA -0.699 57.440 58.200 -0.102 0.000 1.035 20 S CB 1.265 64.404 63.200 -0.102 0.000 0.962 20 S HN 0.526 nan 8.310 nan 0.000 0.512 21 A N 2.852 125.564 122.820 -0.181 0.000 2.331 21 A HA 0.697 5.017 4.320 -0.000 0.000 0.320 21 A C -0.718 176.680 177.584 -0.310 0.000 1.138 21 A CA -0.650 51.249 52.037 -0.229 0.000 0.790 21 A CB 0.434 19.278 19.000 -0.260 0.000 1.206 21 A HN 0.657 nan 8.150 nan 0.000 0.470 22 I N 3.340 123.717 120.570 -0.321 0.000 2.321 22 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 22 I C -0.525 175.248 176.117 -0.573 0.000 0.998 22 I CA -0.227 60.807 61.300 -0.443 0.000 1.227 22 I CB 0.835 38.586 38.000 -0.415 0.000 1.368 22 I HN 0.504 nan 8.210 nan 0.000 0.466 23 L N 6.866 127.700 121.223 -0.649 0.000 2.287 23 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 23 L C -0.217 176.435 176.870 -0.362 0.000 1.022 23 L CA -0.592 53.895 54.840 -0.587 0.000 0.814 23 L CB 0.864 42.339 42.059 -0.972 0.000 1.217 23 L HN 0.512 nan 8.230 nan 0.000 0.420 24 H N 1.629 120.753 119.070 0.091 0.000 2.487 24 H HA 0.498 5.054 4.556 -0.000 0.000 0.333 24 H C -0.563 174.990 175.328 0.374 0.000 1.114 24 H CA -0.169 55.992 56.048 0.188 0.000 1.310 24 H CB 1.850 31.669 29.762 0.095 0.000 1.462 24 H HN 0.565 nan 8.280 nan 0.000 0.516 25 c N 2.908 121.803 118.600 0.491 0.000 2.891 25 c HA 0.606 5.176 4.570 -0.000 0.000 0.342 25 c C -0.743 173.523 174.090 0.292 0.000 1.126 25 c CA -0.157 56.377 56.329 0.342 0.000 1.322 25 c CB 1.016 43.683 42.510 0.261 0.000 1.763 25 c HN 0.879 nan 8.230 nan 0.000 0.491 26 T N 3.457 118.135 114.554 0.207 0.000 2.916 26 T HA 0.708 5.058 4.350 -0.000 0.000 0.305 26 T C -0.869 173.935 174.700 0.172 0.000 1.119 26 T CA -0.249 61.976 62.100 0.208 0.000 1.008 26 T CB 1.522 70.464 68.868 0.123 0.000 1.129 26 T HN 1.687 nan 8.240 nan 0.000 0.480 27 V N 2.027 122.072 119.914 0.218 0.000 2.667 27 V HA 0.712 4.832 4.120 -0.000 0.000 0.308 27 V C 1.068 177.235 176.094 0.121 0.000 1.048 27 V CA -0.059 62.331 62.300 0.150 0.000 0.928 27 V CB 1.225 33.149 31.823 0.168 0.000 1.004 27 V HN 1.030 nan 8.190 nan 0.000 0.444 28 T N -0.371 114.233 114.554 0.082 0.000 3.100 28 T HA 0.245 4.595 4.350 -0.000 0.000 0.253 28 T C 0.734 175.475 174.700 0.069 0.000 1.118 28 T CA 0.705 62.844 62.100 0.065 0.000 1.058 28 T CB -0.112 68.784 68.868 0.046 0.000 0.953 28 T HN 1.148 nan 8.240 nan 0.000 0.515 29 S N -0.612 115.138 115.700 0.084 0.000 2.550 29 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 29 S C -0.121 174.536 174.600 0.096 0.000 1.145 29 S CA -0.898 57.349 58.200 0.079 0.000 0.852 29 S CB 1.179 64.420 63.200 0.068 0.000 1.119 29 S HN 0.233 nan 8.310 nan 0.000 0.465 30 L N 3.092 124.368 121.223 0.088 0.000 2.592 30 L HA 0.422 4.762 4.340 -0.000 0.000 0.227 30 L C 0.405 177.304 176.870 0.047 0.000 1.127 30 L CA 0.136 55.033 54.840 0.095 0.000 0.884 30 L CB -0.307 41.817 42.059 0.108 0.000 1.065 30 L HN 0.603 nan 8.230 nan 0.000 0.457 31 I N -3.195 117.391 120.570 0.026 0.000 2.607 31 I HA 0.551 4.720 4.170 -0.000 0.000 0.305 31 I C -2.375 173.715 176.117 -0.046 0.000 0.995 31 I CA -2.481 58.808 61.300 -0.018 0.000 1.148 31 I CB 1.028 39.018 38.000 -0.017 0.000 1.323 31 I HN -0.253 nan 8.210 nan 0.000 0.461 32 P HA 0.088 nan 4.420 nan 0.000 0.274 32 P C -0.282 176.930 177.300 -0.147 0.000 1.256 32 P CA -0.284 62.691 63.100 -0.208 0.000 0.795 32 P CB 0.837 32.291 31.700 -0.410 0.000 1.038 33 V N 0.713 120.566 119.914 -0.103 0.000 2.557 33 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 33 V C 1.143 177.205 176.094 -0.052 0.000 1.026 33 V CA 1.613 63.880 62.300 -0.054 0.000 1.137 33 V CB -0.630 31.172 31.823 -0.036 0.000 0.917 33 V HN 1.086 nan 8.190 nan 0.000 0.484 34 G N 6.411 115.201 108.800 -0.017 0.000 2.358 34 G HA2 0.359 4.319 3.960 -0.000 0.000 0.303 34 G HA3 0.359 4.319 3.960 -0.000 0.000 0.303 34 G C -3.430 171.489 174.900 0.033 0.000 1.537 34 G CA -0.770 44.342 45.100 0.020 0.000 0.928 34 G HN 0.543 nan 8.290 nan 0.000 0.656 35 P HA 0.549 nan 4.420 nan 0.000 0.279 35 P C -0.390 176.928 177.300 0.031 0.000 1.252 35 P CA -0.532 62.596 63.100 0.047 0.000 0.811 35 P CB 1.355 33.089 31.700 0.055 0.000 1.035 36 I N 2.048 122.529 120.570 -0.149 0.000 2.336 36 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 36 I C 0.705 176.793 176.117 -0.047 0.000 0.991 36 I CA -0.199 60.958 61.300 -0.238 0.000 1.227 36 I CB 0.876 38.417 38.000 -0.764 0.000 1.366 36 I HN 0.370 nan 8.210 nan 0.000 0.466 37 Q N 4.609 124.416 119.800 0.011 0.000 2.413 37 Q HA 0.407 4.747 4.340 -0.000 0.000 0.276 37 Q C -1.620 174.240 176.000 -0.232 0.000 1.099 37 Q CA -0.740 55.014 55.803 -0.081 0.000 0.814 37 Q CB 2.717 31.358 28.738 -0.161 0.000 1.379 37 Q HN 0.442 nan 8.270 nan 0.000 0.436 38 W N 1.287 122.428 121.300 -0.266 0.000 2.469 38 W HA 0.526 5.185 4.660 -0.001 0.000 0.320 38 W C -0.854 175.428 176.519 -0.395 0.000 1.086 38 W CA -0.154 57.093 57.345 -0.163 0.000 1.211 38 W CB 0.885 30.342 29.460 -0.006 0.000 1.298 38 W HN 0.455 nan 8.180 nan 0.000 0.525 39 F N 1.595 121.813 119.950 0.446 0.000 2.577 39 F HA 0.501 5.029 4.527 0.001 0.000 0.318 39 F C 0.092 176.056 175.800 0.273 0.000 1.065 39 F CA -1.531 56.657 58.000 0.313 0.000 0.929 39 F CB 1.784 40.920 39.000 0.227 0.000 1.237 39 F HN 0.094 nan 8.300 nan 0.000 0.468 40 R N 1.363 122.020 120.500 0.261 0.000 2.255 40 R HA 0.650 4.990 4.340 -0.000 0.000 0.326 40 R C -0.084 176.257 176.300 0.068 0.000 0.986 40 R CA 0.125 56.148 56.100 -0.129 0.000 0.847 40 R CB 0.721 30.740 30.300 -0.468 0.000 1.111 40 R HN 0.998 nan 8.270 nan 0.000 0.452 41 G N 1.776 110.668 108.800 0.152 0.000 2.663 41 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 41 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 41 G C -0.184 174.798 174.900 0.137 0.000 1.288 41 G CA -0.285 44.913 45.100 0.164 0.000 0.836 41 G HN 0.790 nan 8.290 nan 0.000 0.584 42 A N -0.433 122.355 122.820 -0.053 0.000 2.226 42 A HA 0.773 5.092 4.320 -0.000 0.000 0.207 42 A C 1.712 179.164 177.584 -0.220 0.000 1.293 42 A CA 1.480 53.339 52.037 -0.296 0.000 0.968 42 A CB -0.139 18.548 19.000 -0.521 0.000 1.044 42 A HN 2.380 nan 8.150 nan 0.000 0.493 43 G N 0.170 108.892 108.800 -0.131 0.000 2.525 43 G HA2 0.377 4.337 3.960 -0.000 0.000 0.276 43 G HA3 0.377 4.337 3.960 -0.000 0.000 0.276 43 G C -1.314 173.516 174.900 -0.115 0.000 1.388 43 G CA -0.262 44.773 45.100 -0.108 0.000 1.050 43 G HN 0.099 nan 8.290 nan 0.000 0.520 44 P HA 0.095 nan 4.420 nan 0.000 0.233 44 P C 1.128 178.399 177.300 -0.050 0.000 1.167 44 P CA 1.149 64.205 63.100 -0.073 0.000 0.770 44 P CB 0.300 31.970 31.700 -0.049 0.000 0.837 45 A N 0.268 123.067 122.820 -0.035 0.000 2.302 45 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 45 A C 0.981 178.569 177.584 0.008 0.000 1.243 45 A CA -0.436 51.596 52.037 -0.008 0.000 0.856 45 A CB -0.956 18.043 19.000 -0.001 0.000 0.893 45 A HN 0.215 nan 8.150 nan 0.000 0.491 46 R N 0.637 121.127 120.500 -0.016 0.000 2.537 46 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 46 R C -0.394 175.993 176.300 0.144 0.000 1.058 46 R CA -0.287 55.834 56.100 0.034 0.000 1.057 46 R CB 0.551 30.819 30.300 -0.053 0.000 0.973 46 R HN 0.292 nan 8.270 nan 0.000 0.438 47 E N 3.703 124.018 120.200 0.191 0.000 2.180 47 E HA 0.027 4.377 4.350 -0.000 0.000 0.283 47 E C -0.601 176.225 176.600 0.376 0.000 1.061 47 E CA -0.835 55.704 56.400 0.231 0.000 0.861 47 E CB 0.754 30.546 29.700 0.153 0.000 1.056 47 E HN 0.456 nan 8.360 nan 0.000 0.407 48 L N 6.652 128.127 121.223 0.420 0.000 2.584 48 L HA -0.064 4.276 4.340 -0.000 0.000 0.272 48 L C 0.552 177.525 176.870 0.173 0.000 1.195 48 L CA 0.535 55.552 54.840 0.295 0.000 0.920 48 L CB 0.344 42.579 42.059 0.293 0.000 1.173 48 L HN 0.667 nan 8.230 nan 0.000 0.489 49 I N 5.276 125.864 120.570 0.031 0.000 2.810 49 I HA 0.119 4.289 4.170 -0.000 0.000 0.262 49 I C -0.100 175.816 176.117 -0.335 0.000 1.131 49 I CA 0.534 61.852 61.300 0.029 0.000 1.453 49 I CB -0.654 37.468 38.000 0.203 0.000 1.161 49 I HN 0.653 nan 8.210 nan 0.000 0.444 50 Y N 1.914 121.845 120.300 -0.615 0.000 2.521 50 Y HA 0.397 4.947 4.550 -0.000 0.000 0.332 50 Y C -1.221 174.359 175.900 -0.533 0.000 1.121 50 Y CA -1.453 56.082 58.100 -0.942 0.000 1.037 50 Y CB 1.145 39.352 38.460 -0.422 0.000 1.330 50 Y HN 0.274 nan 8.280 nan 0.000 0.452 51 N N 1.675 119.690 118.700 -1.140 0.000 2.853 51 N HA 0.259 4.999 4.740 -0.000 0.000 0.258 51 N C -0.581 174.455 175.510 -0.790 0.000 1.444 51 N CA -0.838 51.850 53.050 -0.603 0.000 0.837 51 N CB 1.258 39.632 38.487 -0.188 0.000 1.489 51 N HN 0.648 nan 8.380 nan 0.000 0.529 52 Q N -0.528 119.114 119.800 -0.262 0.000 2.369 52 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 52 Q C -0.379 175.603 176.000 -0.029 0.000 0.963 52 Q CA 0.847 56.605 55.803 -0.075 0.000 0.894 52 Q CB -0.082 28.719 28.738 0.105 0.000 0.965 52 Q HN 0.437 nan 8.270 nan 0.000 0.475 53 K N 2.585 122.970 120.400 -0.025 0.000 2.368 53 K HA 0.004 4.324 4.320 -0.000 0.000 0.282 53 K C -0.207 176.398 176.600 0.007 0.000 1.035 53 K CA -0.042 56.247 56.287 0.003 0.000 0.973 53 K CB 0.381 32.879 32.500 -0.003 0.000 0.957 53 K HN 0.152 nan 8.250 nan 0.000 0.474 54 E N 2.424 122.625 120.200 0.002 0.000 2.166 54 E HA 0.181 4.531 4.350 -0.000 0.000 0.279 54 E C 0.170 176.727 176.600 -0.071 0.000 1.095 54 E CA -0.423 55.971 56.400 -0.010 0.000 0.888 54 E CB 0.760 30.465 29.700 0.009 0.000 1.041 54 E HN 0.767 nan 8.360 nan 0.000 0.414 55 G N 1.710 110.415 108.800 -0.160 0.000 3.791 55 G HA2 0.136 4.096 3.960 -0.000 0.000 0.117 55 G HA3 0.136 4.096 3.960 -0.000 0.000 0.117 55 G C 0.521 175.022 174.900 -0.664 0.000 1.177 55 G CA 0.642 45.608 45.100 -0.224 0.000 1.242 55 G HN 1.244 nan 8.290 nan 0.000 0.502 56 H N -0.830 117.988 119.070 -0.420 0.000 2.692 56 H HA -0.094 4.462 4.556 -0.000 0.000 0.316 56 H C -0.030 174.931 175.328 -0.611 0.000 1.176 56 H CA 1.188 56.970 56.048 -0.443 0.000 1.142 56 H CB -2.582 26.926 29.762 -0.425 0.000 1.475 56 H HN 0.948 nan 8.280 nan 0.000 0.423 57 F N -0.169 119.803 119.950 0.036 0.000 2.593 57 F HA 0.332 4.859 4.527 -0.001 0.000 0.336 57 F C -1.497 174.347 175.800 0.073 0.000 1.491 57 F CA -1.814 56.229 58.000 0.072 0.000 1.114 57 F CB 1.334 40.410 39.000 0.126 0.000 1.468 57 F HN 0.294 nan 8.300 nan 0.000 0.579 58 P HA -0.104 nan 4.420 nan 0.000 0.225 58 P C 1.144 178.501 177.300 0.096 0.000 1.148 58 P CA 1.274 64.436 63.100 0.104 0.000 0.779 58 P CB 0.383 32.118 31.700 0.059 0.000 0.780 59 R N -0.892 119.674 120.500 0.112 0.000 2.254 59 R HA 0.183 4.523 4.340 -0.000 0.000 0.193 59 R C 0.465 176.783 176.300 0.031 0.000 0.929 59 R CA 0.099 56.235 56.100 0.060 0.000 1.038 59 R CB 0.363 30.694 30.300 0.052 0.000 1.009 59 R HN 0.037 nan 8.270 nan 0.000 0.512 60 V N 1.303 121.266 119.914 0.082 0.000 2.539 60 V HA 0.370 4.490 4.120 -0.000 0.000 0.292 60 V C -0.027 176.062 176.094 -0.007 0.000 1.045 60 V CA -0.276 62.016 62.300 -0.014 0.000 0.945 60 V CB 1.758 33.582 31.823 0.001 0.000 0.993 60 V HN 0.099 nan 8.190 nan 0.000 0.464 61 T N 1.562 115.985 114.554 -0.219 0.000 2.923 61 T HA 0.261 4.611 4.350 -0.000 0.000 0.311 61 T C -0.325 174.133 174.700 -0.402 0.000 1.183 61 T CA -0.480 61.495 62.100 -0.208 0.000 1.020 61 T CB 1.767 70.582 68.868 -0.088 0.000 1.165 61 T HN 0.704 nan 8.240 nan 0.000 0.482 62 T N 1.442 115.793 114.554 -0.339 0.000 2.901 62 T HA 0.260 4.610 4.350 -0.000 0.000 0.301 62 T C 1.233 175.839 174.700 -0.157 0.000 1.012 62 T CA -0.202 61.734 62.100 -0.273 0.000 1.135 62 T CB 0.270 69.092 68.868 -0.078 0.000 0.936 62 T HN 0.385 nan 8.240 nan 0.000 0.539 63 V N 4.190 124.017 119.914 -0.144 0.000 2.878 63 V HA 0.082 4.202 4.120 -0.000 0.000 0.250 63 V C 1.444 177.503 176.094 -0.059 0.000 1.075 63 V CA 1.004 63.246 62.300 -0.096 0.000 1.096 63 V CB -0.232 31.538 31.823 -0.088 0.000 0.724 63 V HN 0.957 nan 8.190 nan 0.000 0.467 64 S N 0.269 115.932 115.700 -0.061 0.000 2.719 64 S HA 0.625 5.095 4.470 -0.000 0.000 0.285 64 S C 0.219 174.789 174.600 -0.051 0.000 1.137 64 S CA 0.131 58.295 58.200 -0.060 0.000 1.012 64 S CB 1.158 64.302 63.200 -0.095 0.000 1.134 64 S HN 0.412 nan 8.310 nan 0.000 0.544 65 E N 0.318 120.487 120.200 -0.051 0.000 1.856 65 E HA 0.408 4.758 4.350 -0.000 0.000 0.263 65 E C 0.820 177.393 176.600 -0.044 0.000 1.137 65 E CA -0.211 56.169 56.400 -0.033 0.000 1.007 65 E CB -0.967 28.718 29.700 -0.025 0.000 1.117 65 E HN 0.730 nan 8.360 nan 0.000 0.438 66 S N -0.416 115.267 115.700 -0.028 0.000 2.603 66 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 66 S C 1.827 176.451 174.600 0.040 0.000 0.967 66 S CA 0.846 59.034 58.200 -0.020 0.000 0.920 66 S CB -0.323 62.904 63.200 0.045 0.000 0.773 66 S HN 0.747 nan 8.310 nan 0.000 0.529 67 T N -0.417 114.159 114.554 0.037 0.000 3.148 67 T HA 0.190 4.540 4.350 -0.000 0.000 0.253 67 T C 0.408 175.126 174.700 0.030 0.000 1.134 67 T CA -0.156 61.970 62.100 0.044 0.000 1.051 67 T CB -0.313 68.578 68.868 0.039 0.000 0.959 67 T HN 0.258 nan 8.240 nan 0.000 0.525 68 K N 1.187 121.595 120.400 0.014 0.000 2.164 68 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 68 K C 0.876 177.485 176.600 0.015 0.000 0.951 68 K CA -0.811 55.481 56.287 0.009 0.000 0.844 68 K CB 2.221 34.718 32.500 -0.006 0.000 1.099 68 K HN -0.007 nan 8.250 nan 0.000 0.435 69 R N 2.300 122.814 120.500 0.023 0.000 2.096 69 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 69 R C 1.536 177.854 176.300 0.031 0.000 1.127 69 R CA 1.853 57.973 56.100 0.034 0.000 0.968 69 R CB 0.209 30.527 30.300 0.030 0.000 0.861 69 R HN 0.689 nan 8.270 nan 0.000 0.440 70 E N 0.340 120.548 120.200 0.013 0.000 2.347 70 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 70 E C -0.057 176.538 176.600 -0.008 0.000 1.008 70 E CA 0.354 56.758 56.400 0.008 0.000 0.852 70 E CB -0.645 29.056 29.700 0.002 0.000 0.783 70 E HN 0.227 nan 8.360 nan 0.000 0.505 71 N N 0.998 119.674 118.700 -0.039 0.000 2.452 71 N HA -0.036 4.704 4.740 -0.000 0.000 0.266 71 N C 0.336 175.750 175.510 -0.160 0.000 1.209 71 N CA 0.225 53.203 53.050 -0.119 0.000 0.929 71 N CB 0.483 38.860 38.487 -0.183 0.000 1.063 71 N HN 0.035 nan 8.380 nan 0.000 0.472 72 M N 0.834 120.357 119.600 -0.128 0.000 2.346 72 M HA 0.138 4.618 4.480 -0.000 0.000 0.280 72 M C -0.146 176.113 176.300 -0.068 0.000 1.075 72 M CA -0.206 55.086 55.300 -0.014 0.000 0.989 72 M CB 0.241 32.887 32.600 0.076 0.000 1.447 72 M HN 0.508 nan 8.290 nan 0.000 0.511 73 D N 0.249 120.470 120.400 -0.298 0.000 2.193 73 D HA 0.226 4.866 4.640 -0.000 0.000 0.244 73 D C -1.103 174.920 176.300 -0.463 0.000 1.064 73 D CA -0.307 53.585 54.000 -0.179 0.000 0.845 73 D CB 1.246 41.995 40.800 -0.084 0.000 1.148 73 D HN 0.130 nan 8.370 nan 0.000 0.464 74 F N 1.614 121.651 119.950 0.144 0.000 2.841 74 F HA 0.179 4.706 4.527 0.000 0.000 0.358 74 F C 0.686 176.679 175.800 0.322 0.000 1.261 74 F CA -0.604 57.517 58.000 0.200 0.000 1.233 74 F CB 0.708 39.813 39.000 0.174 0.000 1.008 74 F HN 0.068 nan 8.300 nan 0.000 0.507 75 S N 2.102 117.974 115.700 0.286 0.000 2.585 75 S HA 0.626 5.096 4.470 -0.000 0.000 0.273 75 S C -0.011 174.545 174.600 -0.074 0.000 1.339 75 S CA -0.365 57.945 58.200 0.182 0.000 1.028 75 S CB 0.936 64.229 63.200 0.155 0.000 0.906 75 S HN 0.393 nan 8.310 nan 0.000 0.528 76 I N -1.591 118.769 120.570 -0.351 0.000 2.934 76 I HA 0.778 4.948 4.170 -0.000 0.000 0.306 76 I C -0.567 175.248 176.117 -0.503 0.000 1.110 76 I CA -0.795 60.183 61.300 -0.536 0.000 1.019 76 I CB 2.283 39.779 38.000 -0.840 0.000 1.227 76 I HN 0.473 nan 8.210 nan 0.000 0.434 77 S N 3.772 119.223 115.700 -0.415 0.000 2.478 77 S HA 0.696 5.166 4.470 -0.000 0.000 0.312 77 S C -0.756 173.661 174.600 -0.305 0.000 1.094 77 S CA -0.634 57.368 58.200 -0.331 0.000 1.081 77 S CB 0.800 63.865 63.200 -0.226 0.000 1.007 77 S HN 0.520 nan 8.310 nan 0.000 0.475 78 I N 4.355 124.745 120.570 -0.300 0.000 2.336 78 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 78 I C 0.486 176.513 176.117 -0.150 0.000 0.991 78 I CA -0.493 60.674 61.300 -0.222 0.000 1.227 78 I CB 1.920 39.761 38.000 -0.265 0.000 1.366 78 I HN 0.668 nan 8.210 nan 0.000 0.466 79 S N 3.254 118.897 115.700 -0.094 0.000 2.687 79 S HA 0.410 4.880 4.470 -0.000 0.000 0.283 79 S C 0.019 174.593 174.600 -0.044 0.000 1.170 79 S CA -0.774 57.387 58.200 -0.065 0.000 1.008 79 S CB 0.974 64.147 63.200 -0.044 0.000 1.026 79 S HN 0.749 nan 8.310 nan 0.000 0.541 80 N N 0.260 118.938 118.700 -0.036 0.000 2.669 80 N HA -0.118 4.622 4.740 -0.000 0.000 0.266 80 N C -0.705 174.793 175.510 -0.021 0.000 1.024 80 N CA 0.343 53.380 53.050 -0.023 0.000 0.766 80 N CB -1.186 37.295 38.487 -0.010 0.000 0.898 80 N HN 0.559 nan 8.380 nan 0.000 0.548 81 I N 0.891 121.441 120.570 -0.034 0.000 2.598 81 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 81 I C 1.453 177.563 176.117 -0.011 0.000 1.140 81 I CA 0.665 61.947 61.300 -0.030 0.000 1.420 81 I CB -0.230 37.740 38.000 -0.050 0.000 1.387 81 I HN 0.398 nan 8.210 nan 0.000 0.553 82 T N 4.260 118.816 114.554 0.004 0.000 2.942 82 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 82 T C -2.015 172.696 174.700 0.019 0.000 1.044 82 T CA -1.919 60.188 62.100 0.011 0.000 1.023 82 T CB 2.008 70.886 68.868 0.017 0.000 1.123 82 T HN 0.225 nan 8.240 nan 0.000 0.512 83 P HA -0.033 nan 4.420 nan 0.000 0.220 83 P C 1.421 178.741 177.300 0.034 0.000 1.144 83 P CA 1.209 64.322 63.100 0.023 0.000 0.800 83 P CB -0.260 31.451 31.700 0.018 0.000 0.772 84 A N -0.490 122.352 122.820 0.037 0.000 2.121 84 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 84 A C 1.757 179.382 177.584 0.068 0.000 1.154 84 A CA 1.368 53.433 52.037 0.046 0.000 0.679 84 A CB -0.887 18.138 19.000 0.042 0.000 0.795 84 A HN 0.126 nan 8.150 nan 0.000 0.458 85 D N 0.296 120.744 120.400 0.080 0.000 2.348 85 D HA 0.196 4.836 4.640 -0.000 0.000 0.211 85 D C 0.953 177.370 176.300 0.196 0.000 0.998 85 D CA 0.701 54.786 54.000 0.141 0.000 0.873 85 D CB -0.114 40.743 40.800 0.095 0.000 0.925 85 D HN 0.424 nan 8.370 nan 0.000 0.524 86 A N 0.759 123.651 122.820 0.121 0.000 2.540 86 A HA 0.483 4.803 4.320 -0.000 0.000 0.239 86 A C 0.942 178.602 177.584 0.126 0.000 1.061 86 A CA 0.866 52.976 52.037 0.121 0.000 0.758 86 A CB 0.341 19.380 19.000 0.066 0.000 0.991 86 A HN 0.281 nan 8.150 nan 0.000 0.502 87 G N 0.204 109.095 108.800 0.152 0.000 2.343 87 G HA2 0.453 4.413 3.960 -0.000 0.000 0.289 87 G HA3 0.453 4.413 3.960 -0.000 0.000 0.289 87 G C -0.789 174.149 174.900 0.063 0.000 1.295 87 G CA -0.145 44.982 45.100 0.046 0.000 0.869 87 G HN 0.964 nan 8.290 nan 0.000 0.522 88 T N 1.032 115.548 114.554 -0.064 0.000 2.743 88 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 88 T C -1.059 173.497 174.700 -0.241 0.000 0.972 88 T CA 0.128 62.168 62.100 -0.099 0.000 0.967 88 T CB 0.673 69.484 68.868 -0.094 0.000 0.926 88 T HN 0.363 nan 8.240 nan 0.000 0.459 89 Y N 1.828 122.034 120.300 -0.156 0.000 2.360 89 Y HA 0.542 5.092 4.550 0.001 0.000 0.337 89 Y C -0.437 175.445 175.900 -0.030 0.000 1.039 89 Y CA -1.022 57.121 58.100 0.071 0.000 1.109 89 Y CB 1.316 39.884 38.460 0.179 0.000 1.201 89 Y HN 0.573 nan 8.280 nan 0.000 0.458 90 Y N 1.184 121.767 120.300 0.471 0.000 2.425 90 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 90 Y C -0.484 175.304 175.900 -0.186 0.000 0.969 90 Y CA -1.182 57.012 58.100 0.157 0.000 1.052 90 Y CB 1.706 40.239 38.460 0.123 0.000 1.215 90 Y HN 0.599 nan 8.280 nan 0.000 0.451 91 c N 4.945 123.220 118.600 -0.542 0.000 2.255 91 c HA 0.865 5.435 4.570 -0.000 0.000 0.326 91 c C -0.708 173.142 174.090 -0.400 0.000 1.258 91 c CA -0.391 55.332 56.329 -1.010 0.000 1.676 91 c CB -1.378 40.351 42.510 -1.302 0.000 2.314 91 c HN 0.620 nan 8.230 nan 0.000 0.509 92 V N 6.203 125.953 119.914 -0.274 0.000 2.604 92 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 92 V C -0.346 175.574 176.094 -0.289 0.000 1.043 92 V CA -0.653 61.515 62.300 -0.220 0.000 0.888 92 V CB 1.933 33.704 31.823 -0.086 0.000 0.995 92 V HN 0.813 nan 8.190 nan 0.000 0.429 93 K N 3.315 123.508 120.400 -0.345 0.000 2.156 93 K HA 0.659 4.978 4.320 -0.000 0.000 0.271 93 K C -1.464 174.914 176.600 -0.369 0.000 0.995 93 K CA -0.049 56.101 56.287 -0.229 0.000 0.890 93 K CB 0.836 33.291 32.500 -0.074 0.000 1.073 93 K HN 0.363 nan 8.250 nan 0.000 0.454 94 F N 1.921 121.892 119.950 0.034 0.000 2.575 94 F HA 0.582 5.109 4.527 -0.001 0.000 0.330 94 F C 0.518 176.316 175.800 -0.003 0.000 1.056 94 F CA -0.765 57.267 58.000 0.052 0.000 0.964 94 F CB 1.872 40.897 39.000 0.042 0.000 1.258 94 F HN 0.289 nan 8.300 nan 0.000 0.484 95 R N 1.072 121.679 120.500 0.177 0.000 2.664 95 R HA 0.420 4.760 4.340 -0.000 0.000 0.286 95 R C -0.805 175.531 176.300 0.061 0.000 0.967 95 R CA -1.297 54.814 56.100 0.018 0.000 0.933 95 R CB 1.496 31.734 30.300 -0.104 0.000 1.146 95 R HN 0.318 nan 8.270 nan 0.000 0.468 96 K N 1.093 121.501 120.400 0.013 0.000 2.326 96 K HA 0.413 4.733 4.320 -0.000 0.000 0.275 96 K C 0.312 176.917 176.600 0.009 0.000 1.018 96 K CA -0.030 56.264 56.287 0.013 0.000 0.962 96 K CB 1.306 33.805 32.500 -0.002 0.000 0.953 96 K HN 0.899 nan 8.250 nan 0.000 0.475 97 G N -0.408 108.398 108.800 0.010 0.000 2.489 97 G HA2 0.231 4.191 3.960 -0.000 0.000 0.305 97 G HA3 0.231 4.191 3.960 -0.000 0.000 0.305 97 G C -1.417 173.485 174.900 0.003 0.000 1.311 97 G CA -0.608 44.497 45.100 0.008 0.000 0.813 97 G HN 0.280 nan 8.290 nan 0.000 0.480 98 S N 2.337 118.039 115.700 0.003 0.000 2.475 98 S HA 0.578 5.048 4.470 -0.000 0.000 0.249 98 S C -1.615 172.987 174.600 0.003 0.000 1.298 98 S CA -0.678 57.522 58.200 -0.000 0.000 1.125 98 S CB 0.775 63.974 63.200 -0.002 0.000 1.054 98 S HN 0.670 nan 8.310 nan 0.000 0.484 99 P HA 0.544 nan 4.420 nan 0.000 0.287 99 P C -0.871 176.436 177.300 0.012 0.000 1.296 99 P CA -0.700 62.399 63.100 -0.002 0.000 0.811 99 P CB 0.542 32.236 31.700 -0.009 0.000 1.211 100 D N 0.014 120.414 120.400 0.000 0.000 2.419 100 D HA 0.252 4.892 4.640 -0.000 0.000 0.236 100 D C 0.220 176.593 176.300 0.122 0.000 1.165 100 D CA 0.615 54.640 54.000 0.041 0.000 0.882 100 D CB 0.211 40.997 40.800 -0.024 0.000 1.201 100 D HN 0.488 nan 8.370 nan 0.000 0.443 101 T N -2.457 112.231 114.554 0.224 0.000 2.907 101 T HA 0.408 4.758 4.350 -0.000 0.000 0.292 101 T C -0.201 174.736 174.700 0.395 0.000 1.043 101 T CA -1.102 61.155 62.100 0.262 0.000 1.003 101 T CB 1.839 70.795 68.868 0.146 0.000 1.084 101 T HN 0.291 nan 8.240 nan 0.000 0.483 102 E N 1.263 121.617 120.200 0.257 0.000 2.257 102 E HA 0.234 4.583 4.350 -0.000 0.000 0.278 102 E C -0.509 176.072 176.600 -0.033 0.000 1.049 102 E CA -0.553 55.777 56.400 -0.116 0.000 0.876 102 E CB 0.400 29.989 29.700 -0.184 0.000 1.035 102 E HN 0.638 nan 8.360 nan 0.000 0.419 103 F N 5.020 124.815 119.950 -0.258 0.000 2.298 103 F HA 0.363 4.889 4.527 -0.000 0.000 0.282 103 F C 0.077 175.775 175.800 -0.170 0.000 1.045 103 F CA 0.706 58.613 58.000 -0.155 0.000 1.280 103 F CB 0.523 39.454 39.000 -0.115 0.000 1.114 103 F HN 0.297 nan 8.300 nan 0.000 0.546 104 K N -0.444 119.790 120.400 -0.278 0.000 2.527 104 K HA 0.420 4.740 4.320 -0.000 0.000 0.260 104 K C -1.466 174.983 176.600 -0.252 0.000 0.937 104 K CA -0.702 55.387 56.287 -0.329 0.000 0.826 104 K CB 2.289 34.574 32.500 -0.359 0.000 1.359 104 K HN -0.029 nan 8.250 nan 0.000 0.434 105 S N 0.226 115.800 115.700 -0.209 0.000 2.536 105 S HA 0.645 5.115 4.470 -0.000 0.000 0.298 105 S C -0.254 174.297 174.600 -0.082 0.000 1.083 105 S CA -0.563 57.545 58.200 -0.153 0.000 0.995 105 S CB 1.321 64.426 63.200 -0.158 0.000 1.058 105 S HN 0.726 nan 8.310 nan 0.000 0.488 106 G N 1.204 109.976 108.800 -0.047 0.000 2.636 106 G HA2 0.464 4.424 3.960 -0.000 0.000 0.246 106 G HA3 0.464 4.424 3.960 -0.000 0.000 0.246 106 G C 0.952 175.925 174.900 0.122 0.000 1.216 106 G CA 0.012 45.116 45.100 0.008 0.000 0.854 106 G HN 1.050 nan 8.290 nan 0.000 0.572 107 A N -0.454 122.428 122.820 0.103 0.000 2.206 107 A HA 0.548 4.868 4.320 -0.000 0.000 0.211 107 A C 1.392 179.092 177.584 0.192 0.000 1.158 107 A CA 1.328 53.450 52.037 0.140 0.000 0.761 107 A CB -0.721 18.323 19.000 0.074 0.000 0.801 107 A HN 2.516 nan 8.150 nan 0.000 0.473 108 G N -2.434 106.413 108.800 0.078 0.000 2.640 108 G HA2 0.212 4.172 3.960 -0.000 0.000 0.686 108 G HA3 0.212 4.172 3.960 -0.000 0.000 0.686 108 G C -0.634 174.202 174.900 -0.107 0.000 1.229 108 G CA -0.377 44.559 45.100 -0.272 0.000 0.796 108 G HN 0.544 nan 8.290 nan 0.000 0.654 109 T N 1.372 115.864 114.554 -0.102 0.000 2.864 109 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 109 T C -0.229 174.492 174.700 0.034 0.000 1.011 109 T CA -0.419 61.697 62.100 0.027 0.000 0.975 109 T CB 1.687 70.629 68.868 0.124 0.000 0.962 109 T HN 0.712 nan 8.240 nan 0.000 0.448 110 E N 2.853 123.067 120.200 0.023 0.000 2.180 110 E HA 0.386 4.735 4.350 -0.000 0.000 0.283 110 E C -0.858 175.779 176.600 0.061 0.000 1.061 110 E CA -0.581 55.846 56.400 0.046 0.000 0.861 110 E CB 0.341 30.058 29.700 0.027 0.000 1.056 110 E HN 0.387 nan 8.360 nan 0.000 0.407 111 L N 4.320 125.613 121.223 0.116 0.000 2.295 111 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 111 L C -0.785 176.122 176.870 0.061 0.000 1.035 111 L CA -0.065 54.811 54.840 0.059 0.000 0.806 111 L CB 1.319 43.394 42.059 0.026 0.000 1.214 111 L HN 0.588 nan 8.230 nan 0.000 0.426 112 S N 3.634 119.347 115.700 0.020 0.000 2.542 112 S HA 0.837 5.307 4.470 -0.000 0.000 0.293 112 S C -0.944 173.658 174.600 0.004 0.000 1.089 112 S CA -0.824 57.388 58.200 0.020 0.000 0.961 112 S CB 1.758 64.967 63.200 0.016 0.000 1.062 112 S HN 0.420 nan 8.310 nan 0.000 0.483 113 V N 1.805 121.724 119.914 0.008 0.000 2.384 113 V HA 0.837 4.957 4.120 -0.000 0.000 0.287 113 V C 0.826 176.920 176.094 0.000 0.000 1.020 113 V CA -0.534 61.766 62.300 -0.000 0.000 0.850 113 V CB 0.516 32.342 31.823 0.005 0.000 0.987 113 V HN 1.204 nan 8.190 nan 0.000 0.436 114 R N 2.873 123.370 120.500 -0.005 0.000 2.608 114 R HA 0.946 5.286 4.340 -0.000 0.000 0.255 114 R C 0.250 176.548 176.300 -0.004 0.000 1.086 114 R CA 0.007 56.105 56.100 -0.003 0.000 1.125 114 R CB 0.783 31.080 30.300 -0.005 0.000 1.193 114 R HN 1.195 nan 8.270 nan 0.000 0.553 115 A N 0.000 122.819 122.820 -0.002 0.000 2.254 115 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 115 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 115 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486