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 3dm3_1_C DATA FIRST_RESID 4 DATA SEQUENCE DTYNIGELSP GMTATFEGEV ISALPIKEFK RADGSIGKLK SFIVRDETGS DATA SEQUENCE IRVTLWDNLT DIDVGRGDYV RVRGYIREGY YGGLECTANY VEILKKGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.232 176.300 -0.114 0.000 2.045 4 D CA 0.000 53.928 54.000 -0.121 0.000 0.868 4 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 5 T N 1.678 116.091 114.554 -0.235 0.000 2.916 5 T HA 0.529 4.878 4.350 -0.000 0.000 0.298 5 T C -1.313 173.244 174.700 -0.237 0.000 1.031 5 T CA -0.488 61.555 62.100 -0.094 0.000 0.993 5 T CB 0.655 69.517 68.868 -0.010 0.000 1.045 5 T HN 0.162 nan 8.240 nan 0.000 0.454 6 Y N 1.422 121.787 120.300 0.108 0.000 2.509 6 Y HA 0.459 5.008 4.550 -0.000 0.000 0.341 6 Y C 0.810 176.769 175.900 0.099 0.000 1.038 6 Y CA -1.170 56.983 58.100 0.088 0.000 1.089 6 Y CB 1.306 39.808 38.460 0.070 0.000 1.241 6 Y HN 0.454 nan 8.280 nan 0.000 0.468 7 N N 2.109 120.938 118.700 0.215 0.000 2.529 7 N HA 0.197 4.937 4.740 -0.000 0.000 0.278 7 N C 1.102 176.664 175.510 0.087 0.000 1.146 7 N CA 0.096 53.226 53.050 0.135 0.000 0.980 7 N CB 1.220 39.761 38.487 0.089 0.000 1.124 7 N HN 0.719 nan 8.380 nan 0.000 0.458 8 I N 0.909 121.488 120.570 0.014 0.000 2.248 8 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 8 I C 2.198 178.243 176.117 -0.120 0.000 1.107 8 I CA 1.364 62.575 61.300 -0.148 0.000 1.373 8 I CB -0.344 37.557 38.000 -0.166 0.000 1.055 8 I HN 0.640 nan 8.210 nan 0.000 0.418 9 G N 0.120 108.891 108.800 -0.048 0.000 2.498 9 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 9 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 9 G C 1.452 176.330 174.900 -0.036 0.000 1.119 9 G CA 0.440 45.516 45.100 -0.041 0.000 0.766 9 G HN 0.468 nan 8.290 nan 0.000 0.552 10 E N -0.512 119.681 120.200 -0.011 0.000 2.385 10 E HA 0.175 4.525 4.350 -0.000 0.000 0.194 10 E C 0.629 177.179 176.600 -0.084 0.000 1.013 10 E CA -0.445 55.959 56.400 0.006 0.000 0.866 10 E CB 0.152 29.933 29.700 0.134 0.000 0.832 10 E HN 0.354 nan 8.360 nan 0.000 0.500 11 L N 1.363 122.495 121.223 -0.151 0.000 2.467 11 L HA 0.131 4.471 4.340 -0.000 0.000 0.270 11 L C 0.411 177.157 176.870 -0.206 0.000 1.205 11 L CA -0.121 54.572 54.840 -0.246 0.000 0.828 11 L CB 0.551 42.417 42.059 -0.321 0.000 1.101 11 L HN 0.008 nan 8.230 nan 0.000 0.479 12 S N 0.497 116.060 115.700 -0.229 0.000 2.565 12 S HA 0.473 4.943 4.470 -0.000 0.000 0.274 12 S C -3.000 171.464 174.600 -0.227 0.000 1.144 12 S CA -1.405 56.681 58.200 -0.189 0.000 0.849 12 S CB 1.593 64.708 63.200 -0.142 0.000 1.103 12 S HN 0.258 nan 8.310 nan 0.000 0.455 13 P HA 0.310 nan 4.420 nan 0.000 0.263 13 P C 1.199 178.335 177.300 -0.274 0.000 1.175 13 P CA 2.035 64.978 63.100 -0.262 0.000 0.761 13 P CB 0.054 31.651 31.700 -0.173 0.000 0.794 14 G N 1.488 110.021 108.800 -0.445 0.000 2.254 14 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.225 14 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.225 14 G C 0.133 174.899 174.900 -0.223 0.000 1.003 14 G CA -0.230 44.708 45.100 -0.271 0.000 0.622 14 G HN 0.459 nan 8.290 nan 0.000 0.507 15 M N 1.493 120.911 119.600 -0.303 0.000 2.274 15 M HA 0.528 5.008 4.480 -0.000 0.000 0.344 15 M C -0.099 176.118 176.300 -0.138 0.000 1.161 15 M CA 0.244 55.423 55.300 -0.202 0.000 1.126 15 M CB 1.400 33.826 32.600 -0.289 0.000 1.522 15 M HN 0.024 nan 8.290 nan 0.000 0.461 16 T N 2.244 116.798 114.554 -0.001 0.000 2.788 16 T HA 0.714 5.064 4.350 -0.000 0.000 0.296 16 T C -0.762 173.968 174.700 0.050 0.000 1.009 16 T CA -0.560 61.590 62.100 0.082 0.000 0.949 16 T CB 0.757 69.707 68.868 0.137 0.000 0.946 16 T HN 0.741 nan 8.240 nan 0.000 0.453 17 A N 2.892 125.745 122.820 0.055 0.000 2.566 17 A HA 0.857 5.177 4.320 -0.000 0.000 0.292 17 A C -0.312 177.389 177.584 0.195 0.000 1.112 17 A CA -0.854 51.262 52.037 0.133 0.000 0.707 17 A CB 1.521 20.496 19.000 -0.041 0.000 1.302 17 A HN 0.549 nan 8.150 nan 0.000 0.409 18 T N 1.680 116.388 114.554 0.257 0.000 2.794 18 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 18 T C -0.813 174.033 174.700 0.243 0.000 0.987 18 T CA 0.111 62.275 62.100 0.106 0.000 0.993 18 T CB 0.033 68.958 68.868 0.095 0.000 0.939 18 T HN 0.840 nan 8.240 nan 0.000 0.449 19 F N 0.090 120.069 119.950 0.049 0.000 2.662 19 F HA 0.853 5.380 4.527 -0.000 0.000 0.312 19 F C -0.701 175.106 175.800 0.012 0.000 1.113 19 F CA -1.291 56.742 58.000 0.056 0.000 0.951 19 F CB 1.472 40.499 39.000 0.046 0.000 1.344 19 F HN 0.361 nan 8.300 nan 0.000 0.462 20 E N 0.149 120.453 120.200 0.173 0.000 2.336 20 E HA 0.785 5.135 4.350 -0.000 0.000 0.267 20 E C -0.601 175.989 176.600 -0.017 0.000 0.906 20 E CA -1.312 55.088 56.400 -0.001 0.000 0.781 20 E CB 2.573 32.319 29.700 0.077 0.000 1.261 20 E HN 1.146 nan 8.360 nan 0.000 0.436 21 G N 0.769 109.298 108.800 -0.451 0.000 2.313 21 G HA2 0.131 4.090 3.960 -0.000 0.000 0.296 21 G HA3 0.131 4.090 3.960 -0.000 0.000 0.296 21 G C -1.689 172.804 174.900 -0.679 0.000 1.356 21 G CA -0.862 43.974 45.100 -0.440 0.000 0.833 21 G HN 0.471 nan 8.290 nan 0.000 0.552 22 E N -0.480 119.602 120.200 -0.197 0.000 2.231 22 E HA 0.531 4.881 4.350 -0.000 0.000 0.277 22 E C -0.365 176.262 176.600 0.047 0.000 0.999 22 E CA -0.660 55.730 56.400 -0.016 0.000 0.827 22 E CB 1.702 31.518 29.700 0.194 0.000 1.101 22 E HN 0.275 nan 8.360 nan 0.000 0.393 23 V N 7.028 126.976 119.914 0.056 0.000 2.405 23 V HA 0.041 4.161 4.120 -0.000 0.000 0.264 23 V C 1.135 177.279 176.094 0.083 0.000 1.048 23 V CA 0.169 62.532 62.300 0.104 0.000 0.966 23 V CB 0.225 32.048 31.823 -0.000 0.000 1.015 23 V HN 0.681 nan 8.190 nan 0.000 0.477 24 I N 2.508 123.138 120.570 0.099 0.000 3.883 24 I HA 0.364 4.533 4.170 -0.000 0.000 0.326 24 I C 0.669 176.825 176.117 0.064 0.000 1.283 24 I CA 0.250 61.593 61.300 0.072 0.000 1.161 24 I CB 0.351 38.390 38.000 0.065 0.000 1.012 24 I HN 0.656 nan 8.210 nan 0.000 0.421 25 S N 0.408 116.159 115.700 0.085 0.000 2.611 25 S HA 0.816 5.286 4.470 -0.000 0.000 0.270 25 S C -1.029 173.642 174.600 0.117 0.000 1.131 25 S CA -0.171 58.074 58.200 0.074 0.000 0.826 25 S CB 1.397 64.633 63.200 0.060 0.000 1.095 25 S HN 0.814 nan 8.310 nan 0.000 0.461 26 A N 1.334 124.209 122.820 0.093 0.000 2.577 26 A HA 0.642 4.962 4.320 -0.000 0.000 0.297 26 A C -1.708 175.927 177.584 0.084 0.000 1.060 26 A CA -0.711 51.405 52.037 0.131 0.000 0.697 26 A CB 0.939 19.980 19.000 0.069 0.000 1.281 26 A HN 0.824 nan 8.150 nan 0.000 0.402 27 L N 2.388 123.671 121.223 0.100 0.000 2.399 27 L HA 0.605 4.945 4.340 -0.000 0.000 0.265 27 L C -1.824 175.076 176.870 0.050 0.000 1.089 27 L CA -1.783 53.095 54.840 0.062 0.000 0.802 27 L CB 0.244 42.339 42.059 0.060 0.000 1.180 27 L HN 0.575 nan 8.230 nan 0.000 0.454 28 P HA 0.222 nan 4.420 nan 0.000 0.274 28 P C -0.094 177.217 177.300 0.018 0.000 1.237 28 P CA -0.499 62.612 63.100 0.019 0.000 0.793 28 P CB 0.936 32.644 31.700 0.013 0.000 0.977 29 I N 0.976 121.551 120.570 0.008 0.000 2.815 29 I HA -0.040 4.130 4.170 -0.000 0.000 0.291 29 I C 1.262 177.382 176.117 0.006 0.000 1.209 29 I CA 0.628 61.927 61.300 -0.002 0.000 1.431 29 I CB -0.085 37.907 38.000 -0.013 0.000 1.351 29 I HN 0.312 nan 8.210 nan 0.000 0.585 30 K N 6.757 127.164 120.400 0.012 0.000 2.450 30 K HA 0.384 4.704 4.320 -0.000 0.000 0.257 30 K C -0.841 175.790 176.600 0.051 0.000 0.953 30 K CA -0.529 55.793 56.287 0.058 0.000 0.844 30 K CB 1.016 33.577 32.500 0.101 0.000 1.103 30 K HN 0.525 nan 8.250 nan 0.000 0.429 31 E N 3.424 123.629 120.200 0.008 0.000 2.242 31 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 31 E C -0.951 175.657 176.600 0.013 0.000 1.002 31 E CA -0.782 55.546 56.400 -0.120 0.000 0.841 31 E CB 0.977 30.615 29.700 -0.103 0.000 1.109 31 E HN 0.444 nan 8.360 nan 0.000 0.394 32 F N -0.743 119.236 119.950 0.049 0.000 2.668 32 F HA 0.540 5.067 4.527 -0.000 0.000 0.309 32 F C -0.869 174.964 175.800 0.055 0.000 1.117 32 F CA -1.550 56.482 58.000 0.052 0.000 0.951 32 F CB 0.793 39.834 39.000 0.069 0.000 1.323 32 F HN 0.064 nan 8.300 nan 0.000 0.451 33 K N 1.936 122.518 120.400 0.303 0.000 2.234 33 K HA 0.471 4.791 4.320 -0.000 0.000 0.282 33 K C -0.137 176.635 176.600 0.288 0.000 1.039 33 K CA -0.282 56.129 56.287 0.207 0.000 0.928 33 K CB 0.890 33.464 32.500 0.124 0.000 1.039 33 K HN 0.774 nan 8.250 nan 0.000 0.470 34 R N 1.806 122.441 120.500 0.226 0.000 2.519 34 R HA 0.331 4.671 4.340 -0.000 0.000 0.244 34 R C 1.241 177.612 176.300 0.119 0.000 1.241 34 R CA 0.060 56.287 56.100 0.213 0.000 1.120 34 R CB 0.223 30.634 30.300 0.184 0.000 1.333 34 R HN 0.822 nan 8.270 nan 0.000 0.587 35 A N 1.357 124.229 122.820 0.088 0.000 1.852 35 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 35 A C 0.817 178.429 177.584 0.047 0.000 1.215 35 A CA 2.286 54.355 52.037 0.053 0.000 0.641 35 A CB -0.721 18.301 19.000 0.037 0.000 0.838 35 A HN 0.822 nan 8.150 nan 0.000 0.450 36 D N -2.384 118.042 120.400 0.044 0.000 2.894 36 D HA 0.397 5.037 4.640 -0.000 0.000 0.248 36 D C 0.890 177.212 176.300 0.035 0.000 1.291 36 D CA 0.476 54.495 54.000 0.033 0.000 0.840 36 D CB -0.538 40.277 40.800 0.025 0.000 1.044 36 D HN 0.968 nan 8.370 nan 0.000 0.484 37 G N 0.448 109.274 108.800 0.044 0.000 2.179 37 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 37 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 37 G C 0.473 175.395 174.900 0.037 0.000 0.977 37 G CA 0.301 45.425 45.100 0.039 0.000 0.641 37 G HN 0.705 nan 8.290 nan 0.000 0.533 38 S N 0.058 115.784 115.700 0.043 0.000 2.576 38 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 38 S C 0.439 175.056 174.600 0.029 0.000 1.339 38 S CA -0.505 57.715 58.200 0.034 0.000 1.039 38 S CB 1.676 64.899 63.200 0.039 0.000 0.902 38 S HN 0.483 nan 8.310 nan 0.000 0.516 39 I N 2.329 122.892 120.570 -0.011 0.000 2.312 39 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 39 I C 0.981 177.003 176.117 -0.158 0.000 1.031 39 I CA -0.288 60.966 61.300 -0.077 0.000 1.293 39 I CB 0.643 38.597 38.000 -0.077 0.000 1.403 39 I HN 0.848 nan 8.210 nan 0.000 0.484 40 G N 6.244 114.817 108.800 -0.379 0.000 2.371 40 G HA2 0.505 4.465 3.960 -0.000 0.000 0.326 40 G HA3 0.505 4.465 3.960 -0.000 0.000 0.326 40 G C -0.650 173.597 174.900 -1.089 0.000 1.127 40 G CA -0.585 44.139 45.100 -0.627 0.000 0.885 40 G HN 0.509 nan 8.290 nan 0.000 0.477 41 K N 0.606 120.726 120.400 -0.467 0.000 2.208 41 K HA 0.686 5.006 4.320 -0.000 0.000 0.247 41 K C -1.141 175.401 176.600 -0.095 0.000 0.953 41 K CA -0.729 55.377 56.287 -0.302 0.000 0.837 41 K CB 2.714 35.135 32.500 -0.131 0.000 1.131 41 K HN 0.395 nan 8.250 nan 0.000 0.431 42 L N 1.188 122.352 121.223 -0.099 0.000 2.472 42 L HA 0.516 4.855 4.340 -0.000 0.000 0.260 42 L C -1.930 174.833 176.870 -0.178 0.000 0.963 42 L CA -0.573 54.113 54.840 -0.257 0.000 0.829 42 L CB 2.046 43.977 42.059 -0.214 0.000 1.348 42 L HN 0.654 nan 8.230 nan 0.000 0.408 43 K N 2.799 123.065 120.400 -0.223 0.000 2.535 43 K HA 0.581 4.900 4.320 -0.000 0.000 0.251 43 K C -1.931 174.652 176.600 -0.028 0.000 0.942 43 K CA -0.336 55.917 56.287 -0.057 0.000 0.798 43 K CB 2.220 34.735 32.500 0.026 0.000 1.267 43 K HN 0.592 nan 8.250 nan 0.000 0.434 44 S N 3.343 119.070 115.700 0.046 0.000 2.568 44 S HA 0.910 5.380 4.470 -0.000 0.000 0.293 44 S C -1.520 173.199 174.600 0.199 0.000 1.089 44 S CA -0.632 57.578 58.200 0.017 0.000 0.945 44 S CB 0.568 63.756 63.200 -0.021 0.000 1.077 44 S HN 0.513 nan 8.310 nan 0.000 0.485 45 F N 0.969 120.925 119.950 0.009 0.000 2.773 45 F HA 0.682 5.209 4.527 0.000 0.000 0.314 45 F C -1.800 174.016 175.800 0.027 0.000 1.160 45 F CA -1.336 56.673 58.000 0.015 0.000 0.920 45 F CB 0.695 39.700 39.000 0.009 0.000 1.323 45 F HN 0.254 nan 8.300 nan 0.000 0.457 46 I N 3.131 123.833 120.570 0.222 0.000 2.354 46 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 46 I C -0.406 175.823 176.117 0.186 0.000 0.989 46 I CA -1.030 60.334 61.300 0.108 0.000 1.188 46 I CB 1.245 39.287 38.000 0.071 0.000 1.342 46 I HN 0.506 nan 8.210 nan 0.000 0.457 47 V N 7.294 127.286 119.914 0.129 0.000 2.547 47 V HA 0.596 4.716 4.120 -0.000 0.000 0.299 47 V C 0.107 176.250 176.094 0.082 0.000 1.040 47 V CA -0.767 61.630 62.300 0.162 0.000 0.913 47 V CB 2.525 34.503 31.823 0.259 0.000 0.992 47 V HN 0.743 nan 8.190 nan 0.000 0.449 48 R N 2.451 122.994 120.500 0.073 0.000 2.604 48 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 48 R C -1.817 174.528 176.300 0.074 0.000 1.020 48 R CA -0.463 55.669 56.100 0.054 0.000 0.899 48 R CB 2.094 32.425 30.300 0.051 0.000 1.205 48 R HN 0.968 nan 8.270 nan 0.000 0.450 49 D N 1.316 121.759 120.400 0.073 0.000 2.687 49 D HA 0.144 4.784 4.640 -0.000 0.000 0.264 49 D C 0.371 176.721 176.300 0.084 0.000 1.091 49 D CA -0.577 53.489 54.000 0.110 0.000 1.123 49 D CB 0.573 41.449 40.800 0.127 0.000 1.407 49 D HN 0.407 nan 8.370 nan 0.000 0.591 50 E N -0.635 119.619 120.200 0.090 0.000 2.219 50 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 50 E C 1.395 178.020 176.600 0.043 0.000 0.998 50 E CA 2.096 58.534 56.400 0.063 0.000 0.818 50 E CB -0.596 29.140 29.700 0.060 0.000 0.741 50 E HN 0.731 nan 8.360 nan 0.000 0.477 51 T N -3.104 111.474 114.554 0.040 0.000 3.054 51 T HA 0.481 4.831 4.350 -0.000 0.000 0.255 51 T C 0.640 175.342 174.700 0.003 0.000 1.035 51 T CA 0.217 62.330 62.100 0.022 0.000 0.941 51 T CB 0.917 69.800 68.868 0.025 0.000 1.026 51 T HN 0.232 nan 8.240 nan 0.000 0.533 52 G N 0.723 109.524 108.800 0.001 0.000 2.341 52 G HA2 0.438 4.398 3.960 -0.000 0.000 0.293 52 G HA3 0.438 4.398 3.960 -0.000 0.000 0.293 52 G C -1.316 173.568 174.900 -0.028 0.000 1.298 52 G CA -0.305 44.782 45.100 -0.022 0.000 0.868 52 G HN 0.901 nan 8.290 nan 0.000 0.540 53 S N -1.286 114.386 115.700 -0.048 0.000 2.599 53 S HA 0.891 5.360 4.470 -0.000 0.000 0.287 53 S C -0.757 173.783 174.600 -0.099 0.000 1.105 53 S CA -0.663 57.508 58.200 -0.048 0.000 0.899 53 S CB 2.320 65.509 63.200 -0.017 0.000 1.100 53 S HN 1.787 nan 8.310 nan 0.000 0.482 54 I N 0.305 120.810 120.570 -0.107 0.000 2.842 54 I HA 0.465 4.635 4.170 -0.000 0.000 0.297 54 I C -1.057 174.989 176.117 -0.118 0.000 1.380 54 I CA -0.782 60.423 61.300 -0.158 0.000 1.018 54 I CB 2.071 39.874 38.000 -0.329 0.000 1.311 54 I HN 0.921 nan 8.210 nan 0.000 0.439 55 R N 6.092 126.525 120.500 -0.112 0.000 2.340 55 R HA 0.622 4.962 4.340 -0.000 0.000 0.300 55 R C -1.781 174.404 176.300 -0.191 0.000 1.069 55 R CA -0.298 55.727 56.100 -0.125 0.000 0.984 55 R CB 1.147 31.412 30.300 -0.057 0.000 1.003 55 R HN 0.484 nan 8.270 nan 0.000 0.459 56 V N 3.777 123.451 119.914 -0.399 0.000 2.513 56 V HA 0.408 4.528 4.120 -0.000 0.000 0.299 56 V C -0.316 175.458 176.094 -0.535 0.000 1.035 56 V CA -0.591 61.416 62.300 -0.489 0.000 0.889 56 V CB 2.095 33.422 31.823 -0.826 0.000 0.988 56 V HN 0.869 nan 8.190 nan 0.000 0.440 57 T N 5.709 120.121 114.554 -0.237 0.000 2.848 57 T HA 0.668 5.017 4.350 -0.000 0.000 0.285 57 T C -0.556 174.085 174.700 -0.098 0.000 0.995 57 T CA -0.427 61.561 62.100 -0.187 0.000 0.970 57 T CB 1.210 70.003 68.868 -0.124 0.000 0.976 57 T HN 0.406 nan 8.240 nan 0.000 0.441 58 L N 1.698 122.842 121.223 -0.133 0.000 2.334 58 L HA 0.721 5.061 4.340 -0.000 0.000 0.275 58 L C -1.087 175.651 176.870 -0.219 0.000 1.036 58 L CA -0.929 53.899 54.840 -0.021 0.000 0.807 58 L CB 1.287 43.400 42.059 0.090 0.000 1.231 58 L HN 0.622 nan 8.230 nan 0.000 0.438 59 W N 1.793 123.147 121.300 0.089 0.000 2.554 59 W HA 0.409 5.069 4.660 0.000 0.000 0.324 59 W C -0.144 176.409 176.519 0.058 0.000 1.018 59 W CA -0.051 57.348 57.345 0.090 0.000 1.243 59 W CB 1.301 30.816 29.460 0.092 0.000 1.345 59 W HN 0.629 nan 8.180 nan 0.000 0.441 60 D N 0.271 120.799 120.400 0.212 0.000 4.089 60 D HA -0.332 4.308 4.640 -0.000 0.000 0.141 60 D C 1.054 177.399 176.300 0.075 0.000 0.858 60 D CA 1.474 55.541 54.000 0.110 0.000 1.094 60 D CB -0.830 40.051 40.800 0.135 0.000 0.550 60 D HN 0.394 nan 8.370 nan 0.000 0.562 61 N N 0.683 119.428 118.700 0.075 0.000 2.520 61 N HA -0.031 4.708 4.740 -0.000 0.000 0.185 61 N C 1.794 177.343 175.510 0.066 0.000 1.068 61 N CA 0.320 53.403 53.050 0.055 0.000 0.911 61 N CB -0.247 38.269 38.487 0.049 0.000 0.961 61 N HN 0.363 nan 8.380 nan 0.000 0.446 62 L N 0.706 121.987 121.223 0.096 0.000 2.395 62 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 62 L C 1.776 178.696 176.870 0.084 0.000 1.130 62 L CA 0.903 55.806 54.840 0.105 0.000 0.826 62 L CB -0.326 41.822 42.059 0.148 0.000 0.941 62 L HN 0.232 nan 8.230 nan 0.000 0.451 63 T N -5.208 109.382 114.554 0.060 0.000 3.072 63 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 63 T C 1.234 175.947 174.700 0.021 0.000 1.127 63 T CA 0.670 62.790 62.100 0.033 0.000 1.107 63 T CB -0.338 68.531 68.868 0.001 0.000 0.910 63 T HN 0.244 nan 8.240 nan 0.000 0.513 64 D N 1.131 121.546 120.400 0.024 0.000 2.312 64 D HA 0.136 4.776 4.640 -0.000 0.000 0.211 64 D C 0.851 177.157 176.300 0.010 0.000 0.964 64 D CA 0.172 54.180 54.000 0.013 0.000 0.877 64 D CB -0.243 40.566 40.800 0.015 0.000 0.924 64 D HN 0.492 nan 8.370 nan 0.000 0.515 65 I N 1.550 122.132 120.570 0.020 0.000 2.775 65 I HA -0.125 4.045 4.170 -0.000 0.000 0.290 65 I C 0.708 176.812 176.117 -0.022 0.000 1.203 65 I CA 0.264 61.570 61.300 0.009 0.000 1.433 65 I CB 0.448 38.467 38.000 0.032 0.000 1.354 65 I HN -0.244 nan 8.210 nan 0.000 0.579 66 D N 7.202 127.582 120.400 -0.034 0.000 2.524 66 D HA 0.293 4.933 4.640 -0.000 0.000 0.222 66 D C -0.721 175.524 176.300 -0.093 0.000 1.142 66 D CA -0.250 53.718 54.000 -0.054 0.000 0.973 66 D CB 0.306 41.084 40.800 -0.036 0.000 1.025 66 D HN 0.203 nan 8.370 nan 0.000 0.519 67 V N 0.624 120.442 119.914 -0.159 0.000 2.715 67 V HA 1.075 5.195 4.120 -0.000 0.000 0.310 67 V C 0.468 176.398 176.094 -0.273 0.000 1.054 67 V CA -0.651 61.491 62.300 -0.263 0.000 0.928 67 V CB 1.639 33.165 31.823 -0.496 0.000 1.007 67 V HN 0.374 nan 8.190 nan 0.000 0.437 68 G N 2.163 110.824 108.800 -0.232 0.000 2.645 68 G HA2 0.516 4.476 3.960 -0.000 0.000 0.292 68 G HA3 0.516 4.476 3.960 -0.000 0.000 0.292 68 G C -1.093 173.738 174.900 -0.115 0.000 1.415 68 G CA -1.426 43.577 45.100 -0.162 0.000 0.785 68 G HN 0.813 nan 8.290 nan 0.000 0.483 69 R N -0.562 119.902 120.500 -0.059 0.000 2.566 69 R HA 0.314 4.654 4.340 -0.000 0.000 0.273 69 R C 1.509 177.806 176.300 -0.005 0.000 0.981 69 R CA 1.989 58.080 56.100 -0.016 0.000 1.091 69 R CB 0.349 30.650 30.300 0.002 0.000 0.924 69 R HN 1.633 nan 8.270 nan 0.000 0.411 70 G N 2.127 110.939 108.800 0.021 0.000 2.358 70 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.224 70 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.224 70 G C -0.194 174.741 174.900 0.058 0.000 1.073 70 G CA 0.046 45.169 45.100 0.040 0.000 0.635 70 G HN 0.628 nan 8.290 nan 0.000 0.509 71 D N 0.232 120.645 120.400 0.022 0.000 2.443 71 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 71 D C -0.227 176.125 176.300 0.086 0.000 1.136 71 D CA 0.303 54.324 54.000 0.035 0.000 0.879 71 D CB 0.630 41.408 40.800 -0.037 0.000 1.195 71 D HN 0.267 nan 8.370 nan 0.000 0.443 72 Y N 1.833 122.138 120.300 0.009 0.000 2.331 72 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 72 Y C -0.153 175.764 175.900 0.029 0.000 0.976 72 Y CA -0.613 57.505 58.100 0.030 0.000 1.137 72 Y CB 0.773 39.250 38.460 0.029 0.000 1.172 72 Y HN 0.175 nan 8.280 nan 0.000 0.478 73 V N 3.882 123.635 119.914 -0.267 0.000 3.113 73 V HA 0.704 4.823 4.120 -0.000 0.000 0.316 73 V C -1.100 174.893 176.094 -0.168 0.000 1.125 73 V CA -1.345 60.878 62.300 -0.129 0.000 1.026 73 V CB 2.035 33.819 31.823 -0.064 0.000 1.080 73 V HN 0.775 nan 8.190 nan 0.000 0.444 74 R N 1.024 121.473 120.500 -0.084 0.000 2.439 74 R HA 0.806 5.146 4.340 -0.000 0.000 0.310 74 R C -1.979 174.181 176.300 -0.234 0.000 0.955 74 R CA -0.396 55.634 56.100 -0.117 0.000 0.853 74 R CB 1.989 32.315 30.300 0.043 0.000 1.171 74 R HN 0.773 nan 8.270 nan 0.000 0.449 75 V N 4.304 123.852 119.914 -0.610 0.000 2.735 75 V HA 0.595 4.715 4.120 -0.000 0.000 0.310 75 V C -0.572 174.979 176.094 -0.904 0.000 1.061 75 V CA -0.933 60.879 62.300 -0.814 0.000 0.913 75 V CB 1.977 33.184 31.823 -1.027 0.000 1.005 75 V HN 0.748 nan 8.190 nan 0.000 0.428 76 R N 1.675 121.656 120.500 -0.865 0.000 2.532 76 R HA 0.750 5.090 4.340 -0.000 0.000 0.297 76 R C -0.372 175.751 176.300 -0.295 0.000 0.984 76 R CA 0.009 55.773 56.100 -0.561 0.000 0.884 76 R CB 1.996 31.895 30.300 -0.669 0.000 1.182 76 R HN 1.054 nan 8.270 nan 0.000 0.442 77 G N 1.913 110.683 108.800 -0.050 0.000 2.488 77 G HA2 0.131 4.090 3.960 -0.000 0.000 0.301 77 G HA3 0.131 4.090 3.960 -0.000 0.000 0.301 77 G C -2.376 172.601 174.900 0.129 0.000 1.339 77 G CA -0.681 44.452 45.100 0.054 0.000 0.803 77 G HN 0.432 nan 8.290 nan 0.000 0.482 78 Y N 1.134 121.440 120.300 0.009 0.000 2.336 78 Y HA 0.591 5.141 4.550 -0.000 0.000 0.335 78 Y C 0.276 176.165 175.900 -0.018 0.000 1.046 78 Y CA -1.151 56.942 58.100 -0.011 0.000 1.198 78 Y CB 0.621 39.067 38.460 -0.024 0.000 1.182 78 Y HN 0.283 nan 8.280 nan 0.000 0.502 79 I N 7.732 127.998 120.570 -0.506 0.000 2.428 79 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 79 I C 0.056 175.814 176.117 -0.597 0.000 1.019 79 I CA -0.058 60.981 61.300 -0.434 0.000 1.351 79 I CB 0.811 38.592 38.000 -0.365 0.000 1.412 79 I HN 0.828 nan 8.210 nan 0.000 0.513 80 R N 3.765 124.078 120.500 -0.311 0.000 2.902 80 R HA 0.578 4.918 4.340 -0.000 0.000 0.264 80 R C -1.147 175.075 176.300 -0.131 0.000 1.059 80 R CA -0.942 55.029 56.100 -0.214 0.000 0.935 80 R CB 1.602 31.856 30.300 -0.077 0.000 1.325 80 R HN 0.460 nan 8.270 nan 0.000 0.438 81 E N -0.151 119.994 120.200 -0.091 0.000 2.191 81 E HA 0.374 4.724 4.350 -0.000 0.000 0.278 81 E C -0.461 176.096 176.600 -0.071 0.000 0.972 81 E CA -0.738 55.619 56.400 -0.071 0.000 0.804 81 E CB 1.671 31.337 29.700 -0.055 0.000 1.110 81 E HN 0.653 nan 8.360 nan 0.000 0.394 82 G N 1.759 110.530 108.800 -0.048 0.000 2.588 82 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.281 82 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.281 82 G C 0.166 175.031 174.900 -0.059 0.000 1.236 82 G CA -0.126 44.935 45.100 -0.064 0.000 0.969 82 G HN 0.634 nan 8.290 nan 0.000 0.504 83 Y N -0.823 119.411 120.300 -0.110 0.000 2.102 83 Y HA -0.210 4.339 4.550 -0.000 0.000 0.280 83 Y C 2.182 177.889 175.900 -0.322 0.000 1.178 83 Y CA 1.968 59.894 58.100 -0.289 0.000 1.146 83 Y CB -0.455 37.669 38.460 -0.560 0.000 0.968 83 Y HN 0.465 nan 8.280 nan 0.000 0.504 84 Y N -0.539 119.868 120.300 0.178 0.000 2.470 84 Y HA 0.317 4.867 4.550 -0.000 0.000 0.302 84 Y C 1.781 177.708 175.900 0.045 0.000 1.194 84 Y CA 0.129 58.281 58.100 0.087 0.000 1.271 84 Y CB -0.089 38.410 38.460 0.065 0.000 1.092 84 Y HN 0.245 nan 8.280 nan 0.000 0.513 85 G N -0.520 108.353 108.800 0.122 0.000 2.159 85 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 85 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 85 G C 0.676 175.602 174.900 0.044 0.000 0.977 85 G CA -0.009 45.130 45.100 0.065 0.000 0.652 85 G HN 0.760 nan 8.290 nan 0.000 0.531 86 G N -1.044 107.792 108.800 0.060 0.000 2.488 86 G HA2 0.607 4.567 3.960 -0.000 0.000 0.318 86 G HA3 0.607 4.567 3.960 -0.000 0.000 0.318 86 G C 0.148 175.037 174.900 -0.020 0.000 1.188 86 G CA -0.802 44.310 45.100 0.021 0.000 0.944 86 G HN 0.592 nan 8.290 nan 0.000 0.495 87 L N 0.511 121.703 121.223 -0.052 0.000 2.462 87 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 87 L C 0.185 176.996 176.870 -0.098 0.000 1.166 87 L CA 0.341 55.124 54.840 -0.096 0.000 0.880 87 L CB 0.917 42.899 42.059 -0.128 0.000 1.142 87 L HN 0.683 nan 8.230 nan 0.000 0.473 88 E N 4.109 124.246 120.200 -0.105 0.000 2.340 88 E HA 0.246 4.596 4.350 -0.000 0.000 0.273 88 E C -1.853 174.697 176.600 -0.083 0.000 0.891 88 E CA -0.749 55.600 56.400 -0.084 0.000 0.757 88 E CB 2.428 32.103 29.700 -0.041 0.000 1.231 88 E HN 0.647 nan 8.360 nan 0.000 0.439 89 C N 3.452 122.725 119.300 -0.044 0.000 2.301 89 C HA 0.514 4.974 4.460 -0.000 0.000 0.323 89 C C -0.142 174.899 174.990 0.085 0.000 1.265 89 C CA -0.189 58.847 59.018 0.029 0.000 1.503 89 C CB 0.012 27.840 27.740 0.146 0.000 2.195 89 C HN 0.705 nan 8.230 nan 0.000 0.477 90 T N 6.146 120.786 114.554 0.144 0.000 2.776 90 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 90 T C 0.618 175.425 174.700 0.178 0.000 0.921 90 T CA 0.132 62.369 62.100 0.228 0.000 1.038 90 T CB 0.094 69.090 68.868 0.214 0.000 0.910 90 T HN 1.008 nan 8.240 nan 0.000 0.536 91 A N 3.810 126.720 122.820 0.150 0.000 2.498 91 A HA 0.221 4.541 4.320 -0.000 0.000 0.239 91 A C 1.240 178.883 177.584 0.098 0.000 1.068 91 A CA -0.366 51.718 52.037 0.078 0.000 0.766 91 A CB 0.209 19.244 19.000 0.058 0.000 1.003 91 A HN 0.732 nan 8.150 nan 0.000 0.497 92 N N -0.717 118.000 118.700 0.029 0.000 2.482 92 N HA 0.157 4.896 4.740 -0.000 0.000 0.179 92 N C -0.489 175.124 175.510 0.172 0.000 1.039 92 N CA 1.248 54.353 53.050 0.092 0.000 0.884 92 N CB 0.221 38.761 38.487 0.089 0.000 1.113 92 N HN 0.814 nan 8.380 nan 0.000 0.440 93 Y N -2.164 118.166 120.300 0.051 0.000 2.592 93 Y HA 0.667 5.217 4.550 -0.000 0.000 0.334 93 Y C -1.697 174.216 175.900 0.021 0.000 1.136 93 Y CA -1.333 56.789 58.100 0.037 0.000 1.042 93 Y CB 0.817 39.291 38.460 0.022 0.000 1.325 93 Y HN -0.308 nan 8.280 nan 0.000 0.457 94 V N 2.999 123.100 119.914 0.312 0.000 2.569 94 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 94 V C -0.923 175.300 176.094 0.216 0.000 1.044 94 V CA -0.750 61.664 62.300 0.190 0.000 0.874 94 V CB 1.667 33.586 31.823 0.159 0.000 1.002 94 V HN 0.858 nan 8.190 nan 0.000 0.424 95 E N 4.272 124.590 120.200 0.198 0.000 2.227 95 E HA 0.622 4.972 4.350 -0.000 0.000 0.268 95 E C -1.133 175.506 176.600 0.065 0.000 0.907 95 E CA -0.833 55.640 56.400 0.122 0.000 0.786 95 E CB 3.005 32.782 29.700 0.128 0.000 1.191 95 E HN 0.536 nan 8.360 nan 0.000 0.411 96 I N 3.605 124.201 120.570 0.043 0.000 2.304 96 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 96 I C 0.905 177.060 176.117 0.064 0.000 1.018 96 I CA -0.142 61.181 61.300 0.038 0.000 1.260 96 I CB 0.715 38.725 38.000 0.017 0.000 1.390 96 I HN 0.494 nan 8.210 nan 0.000 0.475 97 L N 4.693 125.981 121.223 0.109 0.000 2.307 97 L HA 0.118 4.458 4.340 -0.000 0.000 0.211 97 L C 0.564 177.507 176.870 0.121 0.000 1.099 97 L CA 0.738 55.660 54.840 0.136 0.000 0.816 97 L CB -0.207 41.991 42.059 0.232 0.000 0.952 97 L HN 0.476 nan 8.230 nan 0.000 0.455 98 K N 0.781 121.267 120.400 0.143 0.000 2.656 98 K HA 0.258 4.578 4.320 -0.000 0.000 0.253 98 K C -1.113 175.539 176.600 0.085 0.000 1.002 98 K CA -0.332 56.013 56.287 0.096 0.000 0.880 98 K CB 1.039 33.588 32.500 0.083 0.000 1.232 98 K HN -0.186 nan 8.250 nan 0.000 0.456 99 K N 1.996 122.423 120.400 0.045 0.000 2.412 99 K HA 0.265 4.585 4.320 -0.000 0.000 0.281 99 K C 0.526 177.144 176.600 0.029 0.000 1.027 99 K CA 0.091 56.394 56.287 0.027 0.000 0.989 99 K CB 0.743 33.250 32.500 0.012 0.000 0.935 99 K HN 0.767 nan 8.250 nan 0.000 0.475 100 G N 2.136 110.951 108.800 0.026 0.000 2.527 100 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.248 100 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.248 100 G C -0.170 174.738 174.900 0.013 0.000 1.231 100 G CA -0.417 44.698 45.100 0.026 0.000 0.838 100 G HN 0.723 nan 8.290 nan 0.000 0.570 101 E N 0.000 120.208 120.200 0.013 0.000 2.725 101 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 101 E CA 0.000 56.404 56.400 0.007 0.000 0.976 101 E CB 0.000 29.704 29.700 0.007 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440