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 1a64_1_A DATA FIRST_RESID 4 DATA SEQUENCE GTVWGALGHG INLNIPNFQM TDDIDEVRWE RGSTLVAEFK RKXXPFLKSG DATA SEQUENCE AFEILANGDL KIKNLTRDDS GTYNVTVYST NGTRILDKAL DLRILE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 4 G C 0.000 174.897 174.900 -0.005 0.000 0.946 4 G CA 0.000 45.109 45.100 0.015 0.000 0.502 5 T N 1.732 116.284 114.554 -0.004 0.000 2.758 5 T HA 0.634 4.981 4.350 -0.006 0.000 0.285 5 T C -0.595 174.072 174.700 -0.054 0.000 0.981 5 T CA -0.222 61.833 62.100 -0.074 0.000 0.965 5 T CB 2.518 71.346 68.868 -0.068 0.000 0.927 5 T HN 0.143 nan 8.240 nan 0.000 0.448 6 V N 3.491 123.322 119.914 -0.139 0.000 2.513 6 V HA 0.506 4.623 4.120 -0.006 0.000 0.299 6 V C -0.999 174.995 176.094 -0.168 0.000 1.035 6 V CA -1.075 61.196 62.300 -0.048 0.000 0.889 6 V CB 1.666 33.483 31.823 -0.010 0.000 0.988 6 V HN 0.867 nan 8.190 nan 0.000 0.440 7 W N 2.380 123.679 121.300 -0.001 0.000 2.478 7 W HA 0.743 5.407 4.660 0.006 0.000 0.318 7 W C 0.530 177.039 176.519 -0.017 0.000 1.062 7 W CA -0.180 57.161 57.345 -0.008 0.000 1.210 7 W CB 1.995 31.448 29.460 -0.011 0.000 1.325 7 W HN 0.789 nan 8.180 nan 0.000 0.496 8 G N 0.466 109.398 108.800 0.220 0.000 2.816 8 G HA2 0.876 4.832 3.960 -0.006 0.000 0.288 8 G HA3 0.876 4.832 3.960 -0.006 0.000 0.288 8 G C -1.729 173.265 174.900 0.157 0.000 1.334 8 G CA -0.936 44.243 45.100 0.132 0.000 0.978 8 G HN 0.672 nan 8.290 nan 0.000 0.493 9 A N -0.595 122.301 122.820 0.127 0.000 2.475 9 A HA 0.709 5.025 4.320 -0.006 0.000 0.301 9 A C -0.364 177.332 177.584 0.186 0.000 1.059 9 A CA -0.655 51.474 52.037 0.153 0.000 0.710 9 A CB 1.114 20.183 19.000 0.115 0.000 1.288 9 A HN 0.706 nan 8.150 nan 0.000 0.408 10 L N 1.442 122.749 121.223 0.141 0.000 2.525 10 L HA 0.308 4.645 4.340 -0.006 0.000 0.278 10 L C 1.604 178.516 176.870 0.071 0.000 1.218 10 L CA 1.666 56.560 54.840 0.090 0.000 0.878 10 L CB 0.262 42.356 42.059 0.058 0.000 1.127 10 L HN 1.470 nan 8.230 nan 0.000 0.492 11 G N 1.235 110.034 108.800 -0.000 0.000 2.205 11 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.261 11 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.261 11 G C 0.317 175.086 174.900 -0.219 0.000 0.980 11 G CA -0.269 44.766 45.100 -0.109 0.000 0.632 11 G HN 0.682 nan 8.290 nan 0.000 0.533 12 H N 0.409 119.482 119.070 0.005 0.000 2.567 12 H HA 0.601 5.152 4.556 -0.007 0.000 0.345 12 H C 0.832 176.158 175.328 -0.005 0.000 1.169 12 H CA 0.253 56.303 56.048 0.003 0.000 1.227 12 H CB 1.503 31.272 29.762 0.011 0.000 1.607 12 H HN 0.367 nan 8.280 nan 0.000 0.534 13 G N 0.164 109.039 108.800 0.124 0.000 2.511 13 G HA2 0.564 4.521 3.960 -0.006 0.000 0.316 13 G HA3 0.564 4.521 3.960 -0.006 0.000 0.316 13 G C -0.875 174.055 174.900 0.050 0.000 1.210 13 G CA -0.465 44.666 45.100 0.051 0.000 0.969 13 G HN 0.540 nan 8.290 nan 0.000 0.492 14 I N -0.609 119.962 120.570 0.003 0.000 2.828 14 I HA 0.293 4.460 4.170 -0.006 0.000 0.295 14 I C -1.768 174.319 176.117 -0.051 0.000 1.459 14 I CA -1.072 60.222 61.300 -0.010 0.000 1.015 14 I CB 2.422 40.419 38.000 -0.005 0.000 1.345 14 I HN 0.337 nan 8.210 nan 0.000 0.449 15 N N 6.983 125.657 118.700 -0.042 0.000 2.417 15 N HA 0.489 5.225 4.740 -0.006 0.000 0.274 15 N C -1.169 174.303 175.510 -0.062 0.000 0.987 15 N CA -0.338 52.673 53.050 -0.066 0.000 0.912 15 N CB 2.056 40.527 38.487 -0.027 0.000 1.177 15 N HN 0.432 nan 8.380 nan 0.000 0.490 16 L N 2.549 123.683 121.223 -0.148 0.000 2.283 16 L HA 0.310 4.646 4.340 -0.006 0.000 0.287 16 L C -0.022 176.903 176.870 0.091 0.000 1.073 16 L CA -0.525 54.260 54.840 -0.091 0.000 0.822 16 L CB -0.039 41.817 42.059 -0.338 0.000 1.186 16 L HN 0.320 nan 8.230 nan 0.000 0.436 17 N N 4.215 123.010 118.700 0.158 0.000 2.444 17 N HA 0.366 5.102 4.740 -0.006 0.000 0.271 17 N C -0.449 175.221 175.510 0.266 0.000 1.069 17 N CA -0.428 52.745 53.050 0.205 0.000 0.965 17 N CB 1.315 39.882 38.487 0.132 0.000 1.092 17 N HN 0.452 nan 8.380 nan 0.000 0.476 18 I N 3.410 124.161 120.570 0.301 0.000 2.421 18 I HA 0.147 4.313 4.170 -0.006 0.000 0.291 18 I C -1.813 174.432 176.117 0.215 0.000 1.089 18 I CA -1.723 59.696 61.300 0.199 0.000 1.354 18 I CB 0.076 38.149 38.000 0.122 0.000 1.413 18 I HN 0.304 nan 8.210 nan 0.000 0.513 19 P HA 0.027 nan 4.420 nan 0.000 0.270 19 P C -0.007 177.382 177.300 0.148 0.000 1.223 19 P CA -0.327 62.845 63.100 0.120 0.000 0.785 19 P CB 0.170 31.914 31.700 0.074 0.000 0.923 20 N N -0.501 118.267 118.700 0.113 0.000 2.693 20 N HA -0.282 4.454 4.740 -0.006 0.000 0.255 20 N C -0.964 174.641 175.510 0.159 0.000 0.975 20 N CA 0.401 53.511 53.050 0.100 0.000 0.792 20 N CB -1.800 36.730 38.487 0.071 0.000 0.931 20 N HN 0.367 nan 8.380 nan 0.000 0.541 21 F N 0.074 120.030 119.950 0.009 0.000 2.547 21 F HA 0.507 5.034 4.527 -0.002 0.000 0.316 21 F C -0.596 175.211 175.800 0.010 0.000 1.121 21 F CA -1.139 56.864 58.000 0.005 0.000 0.911 21 F CB 1.918 40.916 39.000 -0.003 0.000 1.179 21 F HN 0.213 nan 8.300 nan 0.000 0.443 22 Q N 5.518 124.790 119.800 -0.880 0.000 2.312 22 Q HA 0.542 4.878 4.340 -0.006 0.000 0.263 22 Q C -1.286 174.015 176.000 -1.165 0.000 0.995 22 Q CA -0.984 54.352 55.803 -0.779 0.000 0.853 22 Q CB 1.878 30.409 28.738 -0.347 0.000 1.300 22 Q HN 0.823 nan 8.270 nan 0.000 0.448 23 M N 3.469 122.618 119.600 -0.751 0.000 2.120 23 M HA 0.379 4.855 4.480 -0.006 0.000 0.354 23 M C -0.945 175.241 176.300 -0.189 0.000 1.287 23 M CA 0.326 55.395 55.300 -0.385 0.000 1.103 23 M CB 0.797 33.316 32.600 -0.134 0.000 1.623 23 M HN 0.801 nan 8.290 nan 0.000 0.471 24 T N 0.008 114.509 114.554 -0.089 0.000 2.858 24 T HA 0.510 4.856 4.350 -0.006 0.000 0.285 24 T C 0.234 174.952 174.700 0.030 0.000 1.052 24 T CA -0.819 61.261 62.100 -0.034 0.000 1.009 24 T CB 0.977 69.826 68.868 -0.033 0.000 1.241 24 T HN 0.518 nan 8.240 nan 0.000 0.542 25 D N -0.177 120.243 120.400 0.032 0.000 2.363 25 D HA 0.071 4.708 4.640 -0.006 0.000 0.226 25 D C 1.243 177.587 176.300 0.073 0.000 1.020 25 D CA 0.657 54.693 54.000 0.060 0.000 0.892 25 D CB -0.140 40.686 40.800 0.043 0.000 0.900 25 D HN 0.837 nan 8.370 nan 0.000 0.531 26 D N -0.270 120.169 120.400 0.065 0.000 2.349 26 D HA -0.039 4.597 4.640 -0.006 0.000 0.215 26 D C 0.498 176.856 176.300 0.097 0.000 1.016 26 D CA -0.105 53.936 54.000 0.068 0.000 0.870 26 D CB 0.118 40.946 40.800 0.048 0.000 0.917 26 D HN 0.218 nan 8.370 nan 0.000 0.524 27 I N -1.249 119.404 120.570 0.139 0.000 2.359 27 I HA 0.352 4.518 4.170 -0.006 0.000 0.294 27 I C 0.409 176.650 176.117 0.208 0.000 0.987 27 I CA -0.529 60.879 61.300 0.180 0.000 1.225 27 I CB 2.045 40.199 38.000 0.256 0.000 1.366 27 I HN -0.236 nan 8.210 nan 0.000 0.466 28 D N 4.150 124.638 120.400 0.146 0.000 2.216 28 D HA 0.040 4.676 4.640 -0.006 0.000 0.208 28 D C 0.237 176.570 176.300 0.055 0.000 0.960 28 D CA 0.977 55.031 54.000 0.090 0.000 0.861 28 D CB 0.429 41.248 40.800 0.032 0.000 0.985 28 D HN 0.775 nan 8.370 nan 0.000 0.493 29 E N -0.676 119.592 120.200 0.113 0.000 2.343 29 E HA 0.462 4.808 4.350 -0.006 0.000 0.278 29 E C -1.871 174.816 176.600 0.145 0.000 0.910 29 E CA -0.910 55.555 56.400 0.108 0.000 0.757 29 E CB 2.005 31.705 29.700 0.000 0.000 1.218 29 E HN -0.156 nan 8.360 nan 0.000 0.435 30 V N 3.629 123.674 119.914 0.218 0.000 2.483 30 V HA 0.547 4.663 4.120 -0.006 0.000 0.297 30 V C -0.407 175.710 176.094 0.039 0.000 1.027 30 V CA -0.706 61.634 62.300 0.066 0.000 0.855 30 V CB 1.551 33.452 31.823 0.130 0.000 0.995 30 V HN 0.672 nan 8.190 nan 0.000 0.424 31 R N 3.375 123.798 120.500 -0.128 0.000 2.480 31 R HA 0.499 4.836 4.340 -0.006 0.000 0.306 31 R C -2.027 174.156 176.300 -0.195 0.000 0.958 31 R CA -0.528 55.530 56.100 -0.070 0.000 0.861 31 R CB 1.497 31.761 30.300 -0.060 0.000 1.171 31 R HN 0.676 nan 8.270 nan 0.000 0.445 32 W N 3.051 124.346 121.300 -0.007 0.000 2.475 32 W HA 0.401 5.050 4.660 -0.018 0.000 0.317 32 W C -0.228 176.281 176.519 -0.016 0.000 1.046 32 W CA -0.337 56.998 57.345 -0.017 0.000 1.215 32 W CB 1.847 31.301 29.460 -0.011 0.000 1.335 32 W HN 0.428 nan 8.180 nan 0.000 0.471 33 E N 1.646 121.979 120.200 0.222 0.000 2.393 33 E HA 0.512 4.859 4.350 -0.006 0.000 0.273 33 E C -1.141 175.531 176.600 0.120 0.000 0.918 33 E CA -1.492 54.983 56.400 0.124 0.000 0.773 33 E CB 2.858 32.589 29.700 0.051 0.000 1.275 33 E HN 0.299 nan 8.360 nan 0.000 0.451 34 R N 1.364 121.907 120.500 0.072 0.000 2.521 34 R HA 0.435 4.772 4.340 -0.006 0.000 0.295 34 R C 0.239 176.554 176.300 0.025 0.000 1.183 34 R CA 0.567 56.697 56.100 0.050 0.000 0.957 34 R CB 0.560 30.883 30.300 0.038 0.000 1.171 34 R HN 0.787 nan 8.270 nan 0.000 0.494 35 G N 2.153 110.963 108.800 0.016 0.000 2.556 35 G HA2 -0.419 3.538 3.960 -0.006 0.000 0.283 35 G HA3 -0.419 3.538 3.960 -0.006 0.000 0.283 35 G C 0.500 175.403 174.900 0.005 0.000 1.177 35 G CA 0.501 45.605 45.100 0.006 0.000 0.978 35 G HN 0.876 nan 8.290 nan 0.000 0.554 36 S N -0.617 115.084 115.700 0.002 0.000 2.593 36 S HA 0.397 4.864 4.470 -0.006 0.000 0.217 36 S C 0.844 175.445 174.600 0.002 0.000 0.966 36 S CA 1.312 59.511 58.200 -0.001 0.000 0.914 36 S CB 0.171 63.368 63.200 -0.005 0.000 0.776 36 S HN 0.948 nan 8.310 nan 0.000 0.523 37 T N 3.475 118.034 114.554 0.007 0.000 2.780 37 T HA 0.454 4.800 4.350 -0.006 0.000 0.294 37 T C -0.576 174.138 174.700 0.023 0.000 0.949 37 T CA -0.440 61.666 62.100 0.010 0.000 1.074 37 T CB 1.081 69.955 68.868 0.009 0.000 0.910 37 T HN 0.289 nan 8.240 nan 0.000 0.501 38 L N 5.767 127.002 121.223 0.020 0.000 2.281 38 L HA 0.343 4.679 4.340 -0.006 0.000 0.285 38 L C 0.738 177.635 176.870 0.045 0.000 1.074 38 L CA 0.302 55.164 54.840 0.037 0.000 0.817 38 L CB 0.626 42.698 42.059 0.022 0.000 1.168 38 L HN 0.528 nan 8.230 nan 0.000 0.434 39 V N 4.479 124.440 119.914 0.078 0.000 2.672 39 V HA 0.509 4.626 4.120 -0.006 0.000 0.242 39 V C 0.735 176.869 176.094 0.067 0.000 1.059 39 V CA 0.836 63.172 62.300 0.060 0.000 1.081 39 V CB -0.278 31.582 31.823 0.062 0.000 0.752 39 V HN 0.900 nan 8.190 nan 0.000 0.472 40 A N -0.100 122.802 122.820 0.136 0.000 2.594 40 A HA 0.751 5.067 4.320 -0.006 0.000 0.296 40 A C -1.062 176.648 177.584 0.210 0.000 1.061 40 A CA -0.396 51.731 52.037 0.150 0.000 0.689 40 A CB 1.858 20.936 19.000 0.131 0.000 1.280 40 A HN 0.232 nan 8.150 nan 0.000 0.406 41 E N 0.824 121.130 120.200 0.177 0.000 2.354 41 E HA 0.592 4.938 4.350 -0.006 0.000 0.283 41 E C -2.105 174.618 176.600 0.206 0.000 0.938 41 E CA -0.489 56.015 56.400 0.174 0.000 0.777 41 E CB 1.525 31.279 29.700 0.090 0.000 1.222 41 E HN 0.950 nan 8.360 nan 0.000 0.423 42 F N 3.840 123.835 119.950 0.076 0.000 2.532 42 F HA 0.690 5.212 4.527 -0.008 0.000 0.321 42 F C -1.421 174.414 175.800 0.057 0.000 1.089 42 F CA -0.528 57.514 58.000 0.070 0.000 0.926 42 F CB 1.589 40.641 39.000 0.087 0.000 1.168 42 F HN 0.391 nan 8.300 nan 0.000 0.459 43 K N 5.927 125.767 120.400 -0.935 0.000 2.619 43 K HA 0.326 4.642 4.320 -0.006 0.000 0.251 43 K C -0.101 176.024 176.600 -0.792 0.000 0.987 43 K CA -0.644 55.231 56.287 -0.687 0.000 0.844 43 K CB 1.259 33.607 32.500 -0.253 0.000 1.237 43 K HN 0.824 nan 8.250 nan 0.000 0.447 44 R N 2.109 122.177 120.500 -0.721 0.000 2.062 44 R HA 0.106 4.442 4.340 -0.006 0.000 0.226 44 R C 0.165 176.381 176.300 -0.140 0.000 1.125 44 R CA 0.446 56.346 56.100 -0.333 0.000 0.966 44 R CB -0.280 29.991 30.300 -0.049 0.000 0.861 44 R HN 0.277 nan 8.270 nan 0.000 0.433 49 F N 2.400 122.333 119.950 -0.029 0.000 2.443 49 F HA 0.634 5.158 4.527 -0.005 0.000 0.353 49 F C -0.972 174.816 175.800 -0.020 0.000 1.101 49 F CA 0.183 58.167 58.000 -0.027 0.000 1.226 49 F CB 0.413 39.392 39.000 -0.034 0.000 1.140 49 F HN 0.113 nan 8.300 nan 0.000 0.557 50 L N 7.247 127.932 121.223 -0.897 0.000 2.464 50 L HA 0.269 4.606 4.340 -0.006 0.000 0.266 50 L C 0.800 177.183 176.870 -0.810 0.000 0.965 50 L CA -0.869 53.624 54.840 -0.579 0.000 0.833 50 L CB 2.124 44.054 42.059 -0.216 0.000 1.296 50 L HN 0.708 nan 8.230 nan 0.000 0.405 51 K N 1.629 121.719 120.400 -0.516 0.000 2.063 51 K HA -0.096 4.220 4.320 -0.006 0.000 0.208 51 K C 0.544 177.093 176.600 -0.085 0.000 1.048 51 K CA 1.685 57.810 56.287 -0.269 0.000 0.928 51 K CB 0.280 32.687 32.500 -0.156 0.000 0.713 51 K HN 0.748 nan 8.250 nan 0.000 0.442 52 S N -3.959 111.782 115.700 0.068 0.000 2.683 52 S HA 0.329 4.795 4.470 -0.006 0.000 0.269 52 S C 0.746 175.404 174.600 0.097 0.000 1.165 52 S CA -0.542 57.707 58.200 0.081 0.000 0.840 52 S CB 0.723 63.999 63.200 0.126 0.000 1.169 52 S HN 0.083 nan 8.310 nan 0.000 0.490 53 G N 0.104 108.920 108.800 0.028 0.000 2.625 53 G HA2 0.276 4.233 3.960 -0.006 0.000 0.214 53 G HA3 0.276 4.233 3.960 -0.006 0.000 0.214 53 G C 1.220 176.093 174.900 -0.045 0.000 1.132 53 G CA 0.638 45.736 45.100 -0.003 0.000 0.782 53 G HN 1.327 nan 8.290 nan 0.000 0.538 54 A N -0.509 122.252 122.820 -0.098 0.000 2.216 54 A HA 0.453 4.769 4.320 -0.006 0.000 0.214 54 A C 0.363 177.572 177.584 -0.625 0.000 1.160 54 A CA 0.340 52.152 52.037 -0.375 0.000 0.725 54 A CB -0.204 18.485 19.000 -0.518 0.000 0.784 54 A HN 0.242 nan 8.150 nan 0.000 0.472 55 F N -1.327 118.608 119.950 -0.026 0.000 2.664 55 F HA 0.587 5.111 4.527 -0.005 0.000 0.329 55 F C -0.047 175.733 175.800 -0.034 0.000 1.090 55 F CA -0.849 57.138 58.000 -0.022 0.000 0.978 55 F CB 1.556 40.551 39.000 -0.008 0.000 1.378 55 F HN 0.256 nan 8.300 nan 0.000 0.495 56 E N 0.308 120.623 120.200 0.191 0.000 2.478 56 E HA 0.387 4.733 4.350 -0.006 0.000 0.293 56 E C -2.036 174.610 176.600 0.075 0.000 1.011 56 E CA -0.772 55.682 56.400 0.089 0.000 0.834 56 E CB 2.038 31.763 29.700 0.041 0.000 1.226 56 E HN 0.640 nan 8.360 nan 0.000 0.419 57 I N 4.168 124.770 120.570 0.052 0.000 2.342 57 I HA 0.281 4.448 4.170 -0.006 0.000 0.291 57 I C -0.509 175.625 176.117 0.028 0.000 1.010 57 I CA -0.678 60.648 61.300 0.042 0.000 1.308 57 I CB 0.467 38.491 38.000 0.040 0.000 1.400 57 I HN 0.521 nan 8.210 nan 0.000 0.488 58 L N 7.136 128.372 121.223 0.022 0.000 2.456 58 L HA 0.345 4.681 4.340 -0.006 0.000 0.257 58 L C 1.671 178.549 176.870 0.014 0.000 1.162 58 L CA -0.385 54.464 54.840 0.015 0.000 0.808 58 L CB 0.744 42.808 42.059 0.009 0.000 1.136 58 L HN 0.717 nan 8.230 nan 0.000 0.466 59 A N 1.369 124.196 122.820 0.012 0.000 2.131 59 A HA -0.175 4.141 4.320 -0.006 0.000 0.220 59 A C 1.496 179.087 177.584 0.011 0.000 1.158 59 A CA 1.792 53.836 52.037 0.012 0.000 0.665 59 A CB -0.803 18.204 19.000 0.011 0.000 0.795 59 A HN 0.919 nan 8.150 nan 0.000 0.460 60 N N -1.749 116.956 118.700 0.009 0.000 2.270 60 N HA 0.264 5.000 4.740 -0.006 0.000 0.198 60 N C 0.984 176.497 175.510 0.005 0.000 1.117 60 N CA 1.027 54.080 53.050 0.006 0.000 0.845 60 N CB -0.144 38.345 38.487 0.003 0.000 0.980 60 N HN 0.681 nan 8.380 nan 0.000 0.486 61 G N -0.313 108.493 108.800 0.009 0.000 2.217 61 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.246 61 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.246 61 G C -0.497 174.408 174.900 0.009 0.000 0.990 61 G CA 0.181 45.286 45.100 0.009 0.000 0.627 61 G HN 0.461 nan 8.290 nan 0.000 0.522 62 D N 0.205 120.608 120.400 0.006 0.000 2.382 62 D HA 0.398 5.034 4.640 -0.006 0.000 0.240 62 D C 0.624 176.932 176.300 0.013 0.000 1.146 62 D CA -0.094 53.908 54.000 0.003 0.000 0.897 62 D CB 0.862 41.659 40.800 -0.004 0.000 1.197 62 D HN 0.218 nan 8.370 nan 0.000 0.432 63 L N 2.008 123.236 121.223 0.009 0.000 2.265 63 L HA 0.255 4.592 4.340 -0.006 0.000 0.289 63 L C -0.064 176.820 176.870 0.023 0.000 1.033 63 L CA -0.548 54.312 54.840 0.033 0.000 0.814 63 L CB 0.744 42.823 42.059 0.034 0.000 1.203 63 L HN 0.239 nan 8.230 nan 0.000 0.423 64 K N 6.378 126.808 120.400 0.051 0.000 2.240 64 K HA 0.468 4.784 4.320 -0.006 0.000 0.271 64 K C -0.903 175.720 176.600 0.038 0.000 1.018 64 K CA -0.538 55.761 56.287 0.021 0.000 0.874 64 K CB 0.966 33.470 32.500 0.007 0.000 1.098 64 K HN 0.587 nan 8.250 nan 0.000 0.458 65 I N 6.022 126.575 120.570 -0.028 0.000 2.307 65 I HA 0.109 4.276 4.170 -0.006 0.000 0.289 65 I C 0.958 176.978 176.117 -0.163 0.000 1.021 65 I CA -0.566 60.652 61.300 -0.136 0.000 1.224 65 I CB 1.442 39.379 38.000 -0.105 0.000 1.376 65 I HN 0.673 nan 8.210 nan 0.000 0.470 66 K N 3.654 123.928 120.400 -0.210 0.000 2.032 66 K HA -0.169 4.147 4.320 -0.006 0.000 0.209 66 K C 0.618 177.140 176.600 -0.130 0.000 1.048 66 K CA 1.444 57.641 56.287 -0.149 0.000 0.927 66 K CB -0.102 32.310 32.500 -0.146 0.000 0.712 66 K HN 0.583 nan 8.250 nan 0.000 0.441 67 N N 0.193 118.797 118.700 -0.159 0.000 2.549 67 N HA 0.164 4.901 4.740 -0.006 0.000 0.281 67 N C -1.359 174.088 175.510 -0.105 0.000 1.084 67 N CA -0.298 52.685 53.050 -0.111 0.000 0.862 67 N CB 0.769 39.198 38.487 -0.096 0.000 1.333 67 N HN -0.089 nan 8.380 nan 0.000 0.523 68 L N 2.553 123.732 121.223 -0.074 0.000 2.455 68 L HA 0.303 4.639 4.340 -0.006 0.000 0.272 68 L C 0.693 177.547 176.870 -0.028 0.000 1.174 68 L CA 0.143 54.954 54.840 -0.048 0.000 0.869 68 L CB 0.401 42.441 42.059 -0.033 0.000 1.130 68 L HN 0.701 nan 8.230 nan 0.000 0.474 69 T N -0.945 113.603 114.554 -0.010 0.000 2.887 69 T HA 0.337 4.683 4.350 -0.006 0.000 0.292 69 T C 0.800 175.514 174.700 0.023 0.000 1.087 69 T CA -0.964 61.137 62.100 0.002 0.000 1.009 69 T CB 1.801 70.668 68.868 -0.001 0.000 1.203 69 T HN 0.507 nan 8.240 nan 0.000 0.518 70 R N 0.646 121.160 120.500 0.022 0.000 2.117 70 R HA -0.133 4.204 4.340 -0.006 0.000 0.243 70 R C 1.635 177.963 176.300 0.045 0.000 1.143 70 R CA 2.269 58.387 56.100 0.030 0.000 0.968 70 R CB -0.453 29.859 30.300 0.021 0.000 0.863 70 R HN 0.860 nan 8.270 nan 0.000 0.444 71 D N -0.895 119.534 120.400 0.049 0.000 2.378 71 D HA -0.124 4.513 4.640 -0.006 0.000 0.227 71 D C 0.231 176.596 176.300 0.108 0.000 1.012 71 D CA 0.478 54.517 54.000 0.064 0.000 0.905 71 D CB -0.033 40.800 40.800 0.055 0.000 0.895 71 D HN 0.222 nan 8.370 nan 0.000 0.532 72 D N 0.969 121.446 120.400 0.128 0.000 2.350 72 D HA -0.035 4.602 4.640 -0.006 0.000 0.213 72 D C 0.880 177.352 176.300 0.287 0.000 1.031 72 D CA 0.201 54.338 54.000 0.228 0.000 0.861 72 D CB 0.492 41.390 40.800 0.164 0.000 0.926 72 D HN 0.244 nan 8.370 nan 0.000 0.520 73 S N -0.189 115.618 115.700 0.178 0.000 2.585 73 S HA 0.570 5.036 4.470 -0.006 0.000 0.273 73 S C 0.661 175.362 174.600 0.168 0.000 1.339 73 S CA 0.128 58.432 58.200 0.174 0.000 1.028 73 S CB 2.074 65.331 63.200 0.095 0.000 0.906 73 S HN 0.302 nan 8.310 nan 0.000 0.528 74 G N 0.481 109.388 108.800 0.179 0.000 2.346 74 G HA2 0.265 4.221 3.960 -0.006 0.000 0.294 74 G HA3 0.265 4.221 3.960 -0.006 0.000 0.294 74 G C -0.962 174.024 174.900 0.143 0.000 1.294 74 G CA -0.658 44.494 45.100 0.086 0.000 0.962 74 G HN 0.900 nan 8.290 nan 0.000 0.508 75 T N 1.060 115.628 114.554 0.023 0.000 2.743 75 T HA 0.575 4.921 4.350 -0.006 0.000 0.293 75 T C -1.068 173.615 174.700 -0.027 0.000 0.945 75 T CA 0.316 62.450 62.100 0.058 0.000 1.030 75 T CB 0.589 69.464 68.868 0.012 0.000 0.912 75 T HN 0.385 nan 8.240 nan 0.000 0.483 76 Y N 2.970 123.274 120.300 0.007 0.000 2.328 76 Y HA 0.370 4.916 4.550 -0.006 0.000 0.337 76 Y C 0.673 176.569 175.900 -0.008 0.000 0.966 76 Y CA -1.148 56.953 58.100 0.002 0.000 1.136 76 Y CB 1.025 39.493 38.460 0.013 0.000 1.170 76 Y HN 0.495 nan 8.280 nan 0.000 0.470 77 N N 2.354 121.103 118.700 0.083 0.000 2.438 77 N HA 0.392 5.129 4.740 -0.006 0.000 0.282 77 N C -1.235 174.295 175.510 0.034 0.000 1.037 77 N CA -0.404 52.669 53.050 0.039 0.000 0.942 77 N CB 2.571 41.057 38.487 -0.003 0.000 1.136 77 N HN 0.413 nan 8.380 nan 0.000 0.481 78 V N 1.877 121.798 119.914 0.011 0.000 2.555 78 V HA 0.588 4.704 4.120 -0.006 0.000 0.302 78 V C -0.641 175.412 176.094 -0.068 0.000 1.038 78 V CA -0.087 62.204 62.300 -0.015 0.000 0.887 78 V CB 1.790 33.610 31.823 -0.005 0.000 0.991 78 V HN 0.669 nan 8.190 nan 0.000 0.434 79 T N 5.502 119.983 114.554 -0.121 0.000 2.886 79 T HA 0.657 5.004 4.350 -0.006 0.000 0.292 79 T C -1.116 173.382 174.700 -0.335 0.000 1.012 79 T CA -0.347 61.602 62.100 -0.251 0.000 0.982 79 T CB 1.679 70.370 68.868 -0.295 0.000 1.018 79 T HN 0.581 nan 8.240 nan 0.000 0.451 80 V N 3.630 123.304 119.914 -0.399 0.000 2.588 80 V HA 0.581 4.698 4.120 -0.006 0.000 0.304 80 V C -1.455 174.395 176.094 -0.406 0.000 1.042 80 V CA -0.911 61.205 62.300 -0.305 0.000 0.877 80 V CB 1.553 33.297 31.823 -0.131 0.000 0.996 80 V HN 0.795 nan 8.190 nan 0.000 0.425 81 Y N 1.480 121.784 120.300 0.006 0.000 2.446 81 Y HA 0.606 5.153 4.550 -0.005 0.000 0.345 81 Y C 0.773 176.677 175.900 0.008 0.000 0.984 81 Y CA -0.881 57.223 58.100 0.005 0.000 1.058 81 Y CB 2.208 40.669 38.460 0.003 0.000 1.220 81 Y HN 0.753 nan 8.280 nan 0.000 0.455 82 S N -0.840 114.971 115.700 0.185 0.000 2.634 82 S HA 0.042 4.508 4.470 -0.006 0.000 0.261 82 S C 1.430 176.086 174.600 0.093 0.000 1.271 82 S CA 0.038 58.300 58.200 0.104 0.000 0.985 82 S CB 1.042 64.287 63.200 0.075 0.000 0.968 82 S HN 0.857 nan 8.310 nan 0.000 0.568 83 T N 0.256 114.847 114.554 0.063 0.000 2.896 83 T HA -0.201 4.146 4.350 -0.006 0.000 0.270 83 T C 0.840 175.562 174.700 0.036 0.000 1.104 83 T CA 1.818 63.947 62.100 0.049 0.000 1.115 83 T CB -1.258 67.634 68.868 0.039 0.000 0.843 83 T HN 0.842 nan 8.240 nan 0.000 0.523 84 N N -0.386 118.334 118.700 0.033 0.000 2.401 84 N HA 0.361 5.098 4.740 -0.006 0.000 0.264 84 N C 1.214 176.720 175.510 -0.007 0.000 1.238 84 N CA 0.262 53.320 53.050 0.013 0.000 0.889 84 N CB -0.101 38.394 38.487 0.013 0.000 1.196 84 N HN 0.387 nan 8.380 nan 0.000 0.511 85 G N -0.607 108.184 108.800 -0.015 0.000 2.245 85 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.264 85 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.264 85 G C 0.296 175.150 174.900 -0.078 0.000 0.985 85 G CA 0.738 45.771 45.100 -0.111 0.000 0.625 85 G HN 0.505 nan 8.290 nan 0.000 0.536 86 T N 0.619 115.201 114.554 0.046 0.000 2.903 86 T HA 0.372 4.718 4.350 -0.006 0.000 0.314 86 T C 0.638 175.516 174.700 0.297 0.000 1.078 86 T CA 0.448 62.613 62.100 0.109 0.000 1.114 86 T CB 1.213 70.126 68.868 0.076 0.000 0.987 86 T HN 0.514 nan 8.240 nan 0.000 0.548 87 R N 2.824 123.497 120.500 0.288 0.000 2.246 87 R HA 0.273 4.609 4.340 -0.006 0.000 0.332 87 R C 0.999 177.350 176.300 0.085 0.000 0.974 87 R CA -0.546 55.719 56.100 0.275 0.000 0.837 87 R CB 0.080 30.565 30.300 0.307 0.000 1.145 87 R HN 0.603 nan 8.270 nan 0.000 0.467 88 I N 2.776 123.361 120.570 0.025 0.000 3.968 88 I HA 0.241 4.407 4.170 -0.006 0.000 0.328 88 I C -0.132 175.968 176.117 -0.029 0.000 1.290 88 I CA 0.229 61.531 61.300 0.003 0.000 1.163 88 I CB -0.568 37.439 38.000 0.010 0.000 1.024 88 I HN 0.444 nan 8.210 nan 0.000 0.413 89 L N 0.870 122.049 121.223 -0.074 0.000 2.591 89 L HA 0.583 4.919 4.340 -0.006 0.000 0.257 89 L C -2.186 174.619 176.870 -0.109 0.000 0.935 89 L CA -0.179 54.615 54.840 -0.075 0.000 0.873 89 L CB 2.686 44.705 42.059 -0.066 0.000 1.397 89 L HN -0.061 nan 8.230 nan 0.000 0.414 90 D N 3.170 123.529 120.400 -0.069 0.000 2.351 90 D HA 0.309 4.945 4.640 -0.006 0.000 0.235 90 D C -1.496 174.784 176.300 -0.033 0.000 1.331 90 D CA -0.398 53.564 54.000 -0.064 0.000 0.959 90 D CB 1.304 42.074 40.800 -0.051 0.000 1.432 90 D HN 0.295 nan 8.370 nan 0.000 0.544 91 K N 0.671 121.054 120.400 -0.027 0.000 2.203 91 K HA 0.852 5.168 4.320 -0.006 0.000 0.251 91 K C -0.585 176.020 176.600 0.007 0.000 0.944 91 K CA -0.621 55.661 56.287 -0.008 0.000 0.829 91 K CB 2.101 34.597 32.500 -0.007 0.000 1.125 91 K HN 0.328 nan 8.250 nan 0.000 0.430 92 A N 3.167 125.996 122.820 0.015 0.000 2.318 92 A HA 0.713 5.030 4.320 -0.006 0.000 0.324 92 A C -1.176 176.435 177.584 0.045 0.000 1.170 92 A CA -0.659 51.397 52.037 0.032 0.000 0.810 92 A CB 0.310 19.323 19.000 0.022 0.000 1.198 92 A HN 0.610 nan 8.150 nan 0.000 0.484 93 L N 2.319 123.589 121.223 0.078 0.000 2.406 93 L HA 0.292 4.628 4.340 -0.006 0.000 0.270 93 L C -1.014 175.930 176.870 0.123 0.000 0.982 93 L CA -0.693 54.195 54.840 0.079 0.000 0.843 93 L CB 2.010 44.105 42.059 0.060 0.000 1.225 93 L HN 0.874 nan 8.230 nan 0.000 0.412 94 D N 4.174 124.626 120.400 0.087 0.000 2.422 94 D HA 0.227 4.863 4.640 -0.006 0.000 0.227 94 D C -0.540 175.818 176.300 0.096 0.000 1.190 94 D CA -0.356 53.703 54.000 0.098 0.000 0.905 94 D CB 0.795 41.630 40.800 0.059 0.000 1.034 94 D HN 0.182 nan 8.370 nan 0.000 0.507 95 L N 4.571 125.885 121.223 0.152 0.000 2.313 95 L HA 0.400 4.736 4.340 -0.006 0.000 0.282 95 L C -0.523 176.402 176.870 0.093 0.000 1.092 95 L CA 0.089 54.986 54.840 0.095 0.000 0.831 95 L CB 0.382 42.478 42.059 0.062 0.000 1.159 95 L HN 0.340 nan 8.230 nan 0.000 0.442 96 R N 6.169 126.699 120.500 0.050 0.000 2.562 96 R HA 0.590 4.926 4.340 -0.006 0.000 0.298 96 R C -1.221 175.097 176.300 0.029 0.000 0.961 96 R CA -1.014 55.111 56.100 0.042 0.000 0.881 96 R CB 1.844 32.162 30.300 0.030 0.000 1.159 96 R HN 0.458 nan 8.270 nan 0.000 0.450 97 I N 4.131 124.719 120.570 0.031 0.000 2.362 97 I HA 0.237 4.403 4.170 -0.006 0.000 0.289 97 I C -0.013 176.112 176.117 0.014 0.000 0.994 97 I CA -1.216 60.096 61.300 0.020 0.000 1.158 97 I CB 1.033 39.048 38.000 0.024 0.000 1.315 97 I HN 0.479 nan 8.210 nan 0.000 0.451 98 L N 7.297 128.524 121.223 0.007 0.000 2.371 98 L HA 0.385 4.721 4.340 -0.006 0.000 0.272 98 L C 0.314 177.185 176.870 0.003 0.000 1.124 98 L CA 0.498 55.341 54.840 0.005 0.000 0.816 98 L CB 0.542 42.602 42.059 0.002 0.000 1.129 98 L HN 0.619 nan 8.230 nan 0.000 0.448 99 E N 0.000 120.202 120.200 0.003 0.000 2.725 99 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 99 E CA 0.000 56.401 56.400 0.002 0.000 0.976 99 E CB 0.000 29.702 29.700 0.004 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440