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 3i96_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKERIIQEF VPGKQVTLAH LIAHPGEELA KKIGVPDAGA IGIMTLTPGE DATA SEQUENCE TAMIAGDLAL KAADVHIGFL DRFSGALVIY GSVGAVEEAL SQTVSGLGRL DATA SEQUENCE LNYTLCEMTK S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 D N 4.318 124.719 120.400 0.000 0.000 2.400 2 D HA 0.172 4.811 4.640 -0.002 0.000 0.238 2 D C -0.410 175.890 176.300 0.000 0.000 1.157 2 D CA 0.395 54.395 54.000 0.000 0.000 0.889 2 D CB 0.853 41.654 40.800 0.001 0.000 1.199 2 D HN 0.481 nan 8.370 nan 0.000 0.436 3 K N 1.172 121.572 120.400 0.000 0.000 2.448 3 K HA 0.007 4.326 4.320 -0.002 0.000 0.278 3 K C 0.568 177.169 176.600 0.001 0.000 1.009 3 K CA -0.012 56.275 56.287 0.000 0.000 0.995 3 K CB 0.640 33.139 32.500 -0.001 0.000 0.917 3 K HN 0.379 nan 8.250 nan 0.000 0.481 4 E N 2.690 122.891 120.200 0.001 0.000 2.392 4 E HA -0.037 4.312 4.350 -0.002 0.000 0.264 4 E C -0.731 175.871 176.600 0.004 0.000 1.024 4 E CA -0.093 56.309 56.400 0.003 0.000 0.903 4 E CB 0.646 30.348 29.700 0.003 0.000 0.963 4 E HN 0.282 nan 8.360 nan 0.000 0.432 5 R N 3.762 124.265 120.500 0.005 0.000 2.407 5 R HA 0.514 4.853 4.340 -0.002 0.000 0.303 5 R C -0.697 175.609 176.300 0.009 0.000 0.981 5 R CA -0.452 55.653 56.100 0.007 0.000 0.905 5 R CB 1.162 31.466 30.300 0.008 0.000 1.099 5 R HN 0.488 nan 8.270 nan 0.000 0.459 6 I N 3.699 124.276 120.570 0.011 0.000 2.533 6 I HA 0.325 4.494 4.170 -0.002 0.000 0.290 6 I C -0.288 175.842 176.117 0.021 0.000 1.056 6 I CA -0.771 60.537 61.300 0.014 0.000 1.057 6 I CB 2.186 40.194 38.000 0.012 0.000 1.240 6 I HN 0.425 nan 8.210 nan 0.000 0.423 7 I N 5.193 125.777 120.570 0.024 0.000 2.533 7 I HA 0.115 4.284 4.170 -0.002 0.000 0.284 7 I C -0.017 176.125 176.117 0.042 0.000 1.109 7 I CA 0.246 61.566 61.300 0.035 0.000 1.412 7 I CB 0.607 38.626 38.000 0.031 0.000 1.396 7 I HN 0.524 nan 8.210 nan 0.000 0.543 8 Q N 6.556 126.393 119.800 0.062 0.000 2.321 8 Q HA 0.325 4.663 4.340 -0.002 0.000 0.270 8 Q C -1.124 174.951 176.000 0.125 0.000 1.032 8 Q CA -0.543 55.305 55.803 0.076 0.000 0.784 8 Q CB 1.493 30.271 28.738 0.067 0.000 1.264 8 Q HN 0.497 nan 8.270 nan 0.000 0.448 9 E N 3.330 123.585 120.200 0.091 0.000 2.313 9 E HA 0.386 4.735 4.350 -0.002 0.000 0.276 9 E C -0.726 175.960 176.600 0.143 0.000 1.031 9 E CA -0.264 56.182 56.400 0.077 0.000 0.857 9 E CB 0.644 30.345 29.700 0.002 0.000 1.040 9 E HN 0.538 nan 8.360 nan 0.000 0.408 10 F N 0.595 120.542 119.950 -0.004 0.000 2.576 10 F HA 0.649 5.176 4.527 -0.001 0.000 0.313 10 F C -1.027 174.768 175.800 -0.008 0.000 1.078 10 F CA -1.241 56.755 58.000 -0.008 0.000 0.921 10 F CB 0.968 39.963 39.000 -0.009 0.000 1.232 10 F HN 0.148 nan 8.300 nan 0.000 0.459 11 V N 0.679 120.591 119.914 -0.003 0.000 2.735 11 V HA 0.781 4.899 4.120 -0.002 0.000 0.310 11 V C -2.658 173.488 176.094 0.087 0.000 1.061 11 V CA -1.915 60.333 62.300 -0.087 0.000 0.913 11 V CB 1.383 33.158 31.823 -0.081 0.000 1.005 11 V HN 0.875 nan 8.190 nan 0.000 0.428 12 P HA 0.402 nan 4.420 nan 0.000 0.279 12 P C 0.272 177.580 177.300 0.014 0.000 1.239 12 P CA 0.335 63.486 63.100 0.085 0.000 0.789 12 P CB 1.371 33.117 31.700 0.078 0.000 0.933 13 G N 2.122 110.926 108.800 0.006 0.000 2.562 13 G HA2 0.285 4.243 3.960 -0.002 0.000 0.275 13 G HA3 0.285 4.243 3.960 -0.002 0.000 0.275 13 G C -0.647 174.199 174.900 -0.091 0.000 1.196 13 G CA -0.709 44.365 45.100 -0.044 0.000 0.908 13 G HN 0.426 nan 8.290 nan 0.000 0.524 14 K N 0.707 120.981 120.400 -0.210 0.000 2.299 14 K HA 0.303 4.622 4.320 -0.002 0.000 0.268 14 K C -0.234 176.207 176.600 -0.265 0.000 1.075 14 K CA -0.093 55.904 56.287 -0.484 0.000 0.936 14 K CB 1.090 33.011 32.500 -0.965 0.000 1.228 14 K HN 0.571 nan 8.250 nan 0.000 0.454 15 Q N 2.067 121.909 119.800 0.069 0.000 2.309 15 Q HA 0.284 4.623 4.340 -0.002 0.000 0.273 15 Q C -1.576 174.568 176.000 0.240 0.000 1.040 15 Q CA -0.784 55.113 55.803 0.157 0.000 0.834 15 Q CB 1.936 30.710 28.738 0.060 0.000 1.345 15 Q HN 0.294 nan 8.270 nan 0.000 0.414 16 V N 3.949 123.980 119.914 0.194 0.000 2.348 16 V HA 0.202 4.321 4.120 -0.002 0.000 0.270 16 V C 0.601 176.736 176.094 0.068 0.000 1.037 16 V CA -0.043 62.320 62.300 0.104 0.000 0.872 16 V CB 0.955 32.816 31.823 0.064 0.000 1.002 16 V HN 1.006 nan 8.190 nan 0.000 0.464 17 T N 4.944 119.529 114.554 0.051 0.000 2.976 17 T HA 0.279 4.628 4.350 -0.002 0.000 0.257 17 T C 0.487 175.203 174.700 0.028 0.000 1.051 17 T CA 0.919 63.039 62.100 0.033 0.000 1.141 17 T CB 0.038 68.918 68.868 0.021 0.000 0.881 17 T HN 0.317 nan 8.240 nan 0.000 0.461 18 L N 0.490 121.732 121.223 0.031 0.000 2.401 18 L HA 0.731 5.070 4.340 -0.002 0.000 0.266 18 L C -1.022 175.880 176.870 0.054 0.000 0.991 18 L CA -1.096 53.768 54.840 0.040 0.000 0.818 18 L CB 2.135 44.211 42.059 0.028 0.000 1.321 18 L HN -0.023 nan 8.230 nan 0.000 0.413 19 A N 1.596 124.461 122.820 0.076 0.000 3.007 19 A HA 0.497 4.815 4.320 -0.002 0.000 0.314 19 A C -1.521 176.120 177.584 0.096 0.000 1.153 19 A CA -0.297 51.780 52.037 0.066 0.000 0.780 19 A CB 0.107 19.127 19.000 0.032 0.000 1.258 19 A HN 0.777 nan 8.150 nan 0.000 0.460 20 H N 1.251 120.323 119.070 0.004 0.000 2.529 20 H HA 0.660 5.215 4.556 -0.001 0.000 0.348 20 H C -1.099 174.231 175.328 0.002 0.000 1.079 20 H CA -0.683 55.366 56.048 0.002 0.000 1.198 20 H CB 1.478 31.243 29.762 0.005 0.000 1.521 20 H HN 0.572 nan 8.280 nan 0.000 0.514 21 L N 6.539 127.476 121.223 -0.478 0.000 2.257 21 L HA 0.415 4.754 4.340 -0.002 0.000 0.290 21 L C -1.155 175.498 176.870 -0.362 0.000 1.044 21 L CA -0.094 54.563 54.840 -0.305 0.000 0.810 21 L CB 0.172 42.090 42.059 -0.235 0.000 1.193 21 L HN 0.665 nan 8.230 nan 0.000 0.425 22 I N 6.194 126.700 120.570 -0.106 0.000 2.291 22 I HA 0.390 4.558 4.170 -0.002 0.000 0.290 22 I C 0.482 176.552 176.117 -0.078 0.000 1.050 22 I CA -0.326 60.961 61.300 -0.022 0.000 1.245 22 I CB 1.003 39.054 38.000 0.085 0.000 1.405 22 I HN 0.789 nan 8.210 nan 0.000 0.478 23 A N 4.748 127.475 122.820 -0.155 0.000 2.366 23 A HA 0.368 4.686 4.320 -0.002 0.000 0.272 23 A C 0.215 177.650 177.584 -0.248 0.000 1.135 23 A CA -0.142 51.690 52.037 -0.342 0.000 0.804 23 A CB -0.384 18.316 19.000 -0.500 0.000 1.064 23 A HN 0.944 nan 8.150 nan 0.000 0.499 24 H N 0.664 119.747 119.070 0.022 0.000 2.765 24 H HA -0.126 4.429 4.556 -0.002 0.000 0.332 24 H C -1.724 173.620 175.328 0.026 0.000 1.180 24 H CA 0.101 56.162 56.048 0.022 0.000 1.142 24 H CB -1.191 28.581 29.762 0.017 0.000 1.576 24 H HN 0.676 nan 8.280 nan 0.000 0.420 25 P HA -0.048 nan 4.420 nan 0.000 0.218 25 P C 1.279 178.619 177.300 0.067 0.000 1.149 25 P CA 1.817 64.962 63.100 0.075 0.000 0.817 25 P CB 0.413 32.149 31.700 0.060 0.000 0.785 26 G N 0.237 109.077 108.800 0.067 0.000 2.746 26 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.685 26 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.685 26 G C 0.449 175.364 174.900 0.025 0.000 1.350 26 G CA -0.040 45.086 45.100 0.043 0.000 0.837 26 G HN 0.195 nan 8.290 nan 0.000 0.564 27 E N -0.148 120.061 120.200 0.015 0.000 2.047 27 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 27 E C 2.210 178.813 176.600 0.005 0.000 0.987 27 E CA 1.245 57.647 56.400 0.003 0.000 0.799 27 E CB 0.035 29.735 29.700 -0.000 0.000 0.752 27 E HN 0.680 nan 8.360 nan 0.000 0.449 28 E N 0.803 121.009 120.200 0.010 0.000 2.038 28 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 28 E C 2.155 178.765 176.600 0.016 0.000 1.000 28 E CA 0.928 57.335 56.400 0.011 0.000 0.803 28 E CB -0.016 29.691 29.700 0.013 0.000 0.750 28 E HN 0.105 nan 8.360 nan 0.000 0.448 29 L N 0.751 121.987 121.223 0.022 0.000 2.056 29 L HA -0.060 4.278 4.340 -0.002 0.000 0.207 29 L C 2.278 179.167 176.870 0.030 0.000 1.078 29 L CA 2.122 56.979 54.840 0.029 0.000 0.749 29 L CB -0.703 41.378 42.059 0.036 0.000 0.901 29 L HN 0.215 nan 8.230 nan 0.000 0.433 30 A N -0.511 122.321 122.820 0.019 0.000 1.883 30 A HA -0.298 4.020 4.320 -0.002 0.000 0.217 30 A C 2.458 180.043 177.584 0.002 0.000 1.186 30 A CA 2.128 54.166 52.037 0.001 0.000 0.624 30 A CB -0.660 18.322 19.000 -0.031 0.000 0.822 30 A HN 0.499 nan 8.150 nan 0.000 0.444 31 K N -0.563 119.837 120.400 0.001 0.000 2.057 31 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 31 K C 1.901 178.520 176.600 0.032 0.000 1.049 31 K CA 1.494 57.785 56.287 0.007 0.000 0.931 31 K CB -0.051 32.451 32.500 0.003 0.000 0.714 31 K HN 0.212 nan 8.250 nan 0.000 0.440 32 K N 0.587 121.007 120.400 0.033 0.000 2.097 32 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 32 K C 2.071 178.708 176.600 0.062 0.000 1.050 32 K CA 1.056 57.367 56.287 0.039 0.000 0.938 32 K CB -0.135 32.381 32.500 0.027 0.000 0.718 32 K HN 0.300 nan 8.250 nan 0.000 0.442 33 I N 0.033 120.652 120.570 0.082 0.000 2.315 33 I HA -0.138 4.031 4.170 -0.002 0.000 0.248 33 I C 0.998 177.285 176.117 0.284 0.000 1.117 33 I CA 1.127 62.510 61.300 0.139 0.000 1.404 33 I CB -0.186 37.898 38.000 0.139 0.000 1.071 33 I HN 0.352 nan 8.210 nan 0.000 0.419 34 G N 1.608 110.529 108.800 0.202 0.000 2.215 34 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.198 34 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.198 34 G C -0.077 174.823 174.900 0.000 0.000 1.047 34 G CA 0.027 45.248 45.100 0.201 0.000 0.747 34 G HN 0.383 nan 8.290 nan 0.000 0.495 35 V N -3.657 116.212 119.914 -0.076 0.000 3.102 35 V HA 0.980 5.098 4.120 -0.002 0.000 0.312 35 V C -2.370 173.525 176.094 -0.332 0.000 1.135 35 V CA -2.802 59.329 62.300 -0.282 0.000 1.022 35 V CB 1.872 33.538 31.823 -0.261 0.000 1.056 35 V HN 0.071 nan 8.190 nan 0.000 0.436 36 P HA 0.203 nan 4.420 nan 0.000 0.269 36 P C -0.795 176.318 177.300 -0.311 0.000 1.215 36 P CA 0.161 63.014 63.100 -0.412 0.000 0.780 36 P CB 0.223 31.626 31.700 -0.494 0.000 0.898 37 D N 0.491 120.800 120.400 -0.152 0.000 2.455 37 D HA 0.370 5.008 4.640 -0.002 0.000 0.241 37 D C -0.375 175.901 176.300 -0.040 0.000 1.138 37 D CA 0.672 54.630 54.000 -0.070 0.000 0.877 37 D CB 0.251 41.033 40.800 -0.030 0.000 1.187 37 D HN 0.394 nan 8.370 nan 0.000 0.451 38 A N 1.849 124.684 122.820 0.024 0.000 2.568 38 A HA 0.628 4.947 4.320 -0.002 0.000 0.291 38 A C 1.082 178.733 177.584 0.113 0.000 1.159 38 A CA -0.181 51.917 52.037 0.103 0.000 0.679 38 A CB 0.789 19.923 19.000 0.224 0.000 1.285 38 A HN 0.478 nan 8.150 nan 0.000 0.428 39 G N -0.702 108.174 108.800 0.128 0.000 2.432 39 G HA2 0.414 4.372 3.960 -0.002 0.000 0.219 39 G HA3 0.414 4.372 3.960 -0.002 0.000 0.219 39 G C 0.618 175.568 174.900 0.083 0.000 1.135 39 G CA 1.890 47.076 45.100 0.143 0.000 0.767 39 G HN 2.015 nan 8.290 nan 0.000 0.550 40 A N -1.242 121.619 122.820 0.068 0.000 2.594 40 A HA 0.719 5.037 4.320 -0.002 0.000 0.295 40 A C -1.518 176.117 177.584 0.084 0.000 1.071 40 A CA -0.637 51.414 52.037 0.023 0.000 0.685 40 A CB 1.156 20.137 19.000 -0.032 0.000 1.285 40 A HN 0.126 nan 8.150 nan 0.000 0.405 41 I N 1.022 121.634 120.570 0.069 0.000 2.465 41 I HA 0.574 4.743 4.170 -0.002 0.000 0.291 41 I C 0.570 176.734 176.117 0.078 0.000 1.014 41 I CA -0.605 60.762 61.300 0.113 0.000 1.093 41 I CB 2.416 40.486 38.000 0.117 0.000 1.267 41 I HN 0.794 nan 8.210 nan 0.000 0.431 42 G N 6.840 115.691 108.800 0.085 0.000 2.379 42 G HA2 0.691 4.650 3.960 -0.002 0.000 0.327 42 G HA3 0.691 4.650 3.960 -0.002 0.000 0.327 42 G C -0.819 174.136 174.900 0.091 0.000 1.145 42 G CA -0.318 44.818 45.100 0.059 0.000 0.905 42 G HN 0.315 nan 8.290 nan 0.000 0.466 43 I N 2.395 123.026 120.570 0.101 0.000 2.418 43 I HA 0.420 4.589 4.170 -0.002 0.000 0.287 43 I C -0.068 176.099 176.117 0.083 0.000 1.008 43 I CA -0.529 60.833 61.300 0.104 0.000 1.104 43 I CB 1.435 39.506 38.000 0.118 0.000 1.264 43 I HN 0.341 nan 8.210 nan 0.000 0.438 44 M N 4.776 124.413 119.600 0.061 0.000 2.464 44 M HA 0.486 4.965 4.480 -0.002 0.000 0.308 44 M C -0.467 175.852 176.300 0.032 0.000 1.127 44 M CA -0.511 54.814 55.300 0.041 0.000 0.913 44 M CB 2.774 35.388 32.600 0.023 0.000 1.689 44 M HN 0.370 nan 8.290 nan 0.000 0.445 45 T N 3.871 118.441 114.554 0.025 0.000 2.786 45 T HA 0.627 4.976 4.350 -0.002 0.000 0.283 45 T C -0.891 173.826 174.700 0.027 0.000 0.992 45 T CA -0.647 61.464 62.100 0.019 0.000 0.954 45 T CB 0.972 69.846 68.868 0.010 0.000 0.934 45 T HN 0.288 nan 8.240 nan 0.000 0.440 46 L N 3.307 124.547 121.223 0.029 0.000 2.346 46 L HA 0.674 5.013 4.340 -0.002 0.000 0.274 46 L C 0.243 177.158 176.870 0.075 0.000 1.007 46 L CA -0.528 54.345 54.840 0.055 0.000 0.818 46 L CB 1.723 43.799 42.059 0.028 0.000 1.284 46 L HN 0.651 nan 8.230 nan 0.000 0.424 47 T N 3.097 117.730 114.554 0.132 0.000 2.881 47 T HA 0.472 4.821 4.350 -0.002 0.000 0.290 47 T C -2.615 172.194 174.700 0.182 0.000 1.000 47 T CA -1.315 60.853 62.100 0.113 0.000 0.978 47 T CB 2.313 71.221 68.868 0.067 0.000 0.997 47 T HN 0.260 nan 8.240 nan 0.000 0.443 48 P HA 0.123 nan 4.420 nan 0.000 0.268 48 P C 1.223 178.579 177.300 0.093 0.000 1.208 48 P CA -0.028 63.130 63.100 0.095 0.000 0.777 48 P CB 0.387 32.138 31.700 0.086 0.000 0.875 49 G N 2.297 111.127 108.800 0.049 0.000 2.450 49 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.220 49 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.220 49 G C 1.100 176.038 174.900 0.062 0.000 1.130 49 G CA 0.381 45.500 45.100 0.032 0.000 0.760 49 G HN 0.661 nan 8.290 nan 0.000 0.557 50 E N 0.628 120.875 120.200 0.078 0.000 2.333 50 E HA -0.102 4.246 4.350 -0.002 0.000 0.198 50 E C 1.845 178.485 176.600 0.066 0.000 1.007 50 E CA 1.332 57.781 56.400 0.081 0.000 0.845 50 E CB -1.054 28.696 29.700 0.083 0.000 0.766 50 E HN 0.300 nan 8.360 nan 0.000 0.507 51 T N 1.332 115.929 114.554 0.072 0.000 2.977 51 T HA 0.032 4.381 4.350 -0.002 0.000 0.271 51 T C 1.869 176.562 174.700 -0.013 0.000 1.105 51 T CA 0.996 63.114 62.100 0.030 0.000 1.116 51 T CB -0.196 68.697 68.868 0.041 0.000 0.878 51 T HN 0.421 nan 8.240 nan 0.000 0.509 52 A N 1.609 124.438 122.820 0.015 0.000 1.986 52 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 52 A C 2.264 179.856 177.584 0.014 0.000 1.171 52 A CA 1.490 53.536 52.037 0.015 0.000 0.640 52 A CB -0.623 18.403 19.000 0.043 0.000 0.811 52 A HN 0.497 nan 8.150 nan 0.000 0.451 53 M N -1.048 118.564 119.600 0.021 0.000 2.099 53 M HA -0.046 4.433 4.480 -0.002 0.000 0.262 53 M C 2.142 178.441 176.300 -0.001 0.000 1.067 53 M CA 1.526 56.837 55.300 0.018 0.000 1.124 53 M CB -0.489 32.127 32.600 0.028 0.000 1.353 53 M HN 0.363 nan 8.290 nan 0.000 0.410 54 I N 0.417 120.979 120.570 -0.013 0.000 2.226 54 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 54 I C 2.736 178.821 176.117 -0.053 0.000 1.100 54 I CA 1.229 62.510 61.300 -0.032 0.000 1.374 54 I CB -0.504 37.472 38.000 -0.040 0.000 1.057 54 I HN 0.267 nan 8.210 nan 0.000 0.413 55 A N 0.782 123.561 122.820 -0.069 0.000 1.902 55 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 55 A C 2.430 179.987 177.584 -0.045 0.000 1.181 55 A CA 1.916 53.907 52.037 -0.075 0.000 0.623 55 A CB -1.409 17.542 19.000 -0.082 0.000 0.818 55 A HN 0.467 nan 8.150 nan 0.000 0.443 56 G N -0.335 108.451 108.800 -0.024 0.000 2.418 56 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 56 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 56 G C 1.152 176.036 174.900 -0.027 0.000 1.158 56 G CA 1.207 46.297 45.100 -0.016 0.000 0.771 56 G HN 0.452 nan 8.290 nan 0.000 0.545 57 D N 0.535 120.920 120.400 -0.025 0.000 2.117 57 D HA -0.050 4.588 4.640 -0.002 0.000 0.198 57 D C 2.685 178.963 176.300 -0.036 0.000 0.982 57 D CA 0.418 54.401 54.000 -0.027 0.000 0.828 57 D CB -0.284 40.504 40.800 -0.020 0.000 0.967 57 D HN 0.294 nan 8.370 nan 0.000 0.464 58 L N 0.674 121.872 121.223 -0.042 0.000 2.042 58 L HA -0.173 4.165 4.340 -0.002 0.000 0.210 58 L C 2.543 179.382 176.870 -0.050 0.000 1.076 58 L CA 1.231 56.044 54.840 -0.046 0.000 0.749 58 L CB -0.474 41.552 42.059 -0.054 0.000 0.893 58 L HN -0.021 nan 8.230 nan 0.000 0.432 59 A N 0.170 122.958 122.820 -0.053 0.000 1.877 59 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 59 A C 2.263 179.800 177.584 -0.078 0.000 1.186 59 A CA 1.424 53.424 52.037 -0.062 0.000 0.620 59 A CB -0.724 18.242 19.000 -0.057 0.000 0.822 59 A HN 0.352 nan 8.150 nan 0.000 0.443 60 L N -1.288 119.889 121.223 -0.077 0.000 2.083 60 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 60 L C 2.430 179.252 176.870 -0.080 0.000 1.083 60 L CA 1.445 56.229 54.840 -0.092 0.000 0.752 60 L CB -0.300 41.716 42.059 -0.072 0.000 0.899 60 L HN 0.192 nan 8.230 nan 0.000 0.433 61 K N -0.062 120.303 120.400 -0.060 0.000 2.296 61 K HA 0.022 4.341 4.320 -0.002 0.000 0.200 61 K C 1.978 178.548 176.600 -0.051 0.000 1.048 61 K CA 1.016 57.274 56.287 -0.049 0.000 0.966 61 K CB -0.274 32.203 32.500 -0.037 0.000 0.754 61 K HN 0.226 nan 8.250 nan 0.000 0.466 62 A N -0.282 122.504 122.820 -0.056 0.000 1.970 62 A HA 0.464 4.783 4.320 -0.002 0.000 0.216 62 A C 0.793 178.342 177.584 -0.060 0.000 1.170 62 A CA 1.137 53.143 52.037 -0.052 0.000 0.645 62 A CB 0.018 18.988 19.000 -0.050 0.000 0.816 62 A HN 0.224 nan 8.150 nan 0.000 0.447 63 A N -1.261 121.511 122.820 -0.080 0.000 2.564 63 A HA 0.504 4.823 4.320 -0.002 0.000 0.291 63 A C -1.676 175.827 177.584 -0.135 0.000 1.102 63 A CA -0.202 51.781 52.037 -0.091 0.000 0.660 63 A CB 0.079 19.029 19.000 -0.083 0.000 1.283 63 A HN -0.040 nan 8.150 nan 0.000 0.430 64 D N 1.090 121.404 120.400 -0.143 0.000 2.608 64 D HA 0.394 5.032 4.640 -0.002 0.000 0.224 64 D C 0.176 176.269 176.300 -0.345 0.000 1.123 64 D CA 0.497 54.368 54.000 -0.215 0.000 1.030 64 D CB -0.412 40.306 40.800 -0.136 0.000 1.093 64 D HN 0.824 nan 8.370 nan 0.000 0.497 65 V N -0.398 119.266 119.914 -0.417 0.000 3.177 65 V HA 0.663 4.781 4.120 -0.002 0.000 0.319 65 V C -0.341 175.258 176.094 -0.824 0.000 1.125 65 V CA -0.693 61.296 62.300 -0.519 0.000 1.029 65 V CB 2.118 33.773 31.823 -0.280 0.000 1.119 65 V HN 0.269 nan 8.190 nan 0.000 0.452 66 H N 0.877 119.649 119.070 -0.497 0.000 2.690 66 H HA 0.556 5.111 4.556 -0.002 0.000 0.368 66 H C -0.934 174.101 175.328 -0.487 0.000 1.150 66 H CA -0.823 54.884 56.048 -0.568 0.000 1.174 66 H CB 2.095 31.322 29.762 -0.891 0.000 1.684 66 H HN 0.500 nan 8.280 nan 0.000 0.538 67 I N 2.283 122.792 120.570 -0.102 0.000 2.436 67 I HA 0.006 4.175 4.170 -0.002 0.000 0.289 67 I C 1.595 177.771 176.117 0.098 0.000 1.083 67 I CA 0.427 61.724 61.300 -0.005 0.000 1.372 67 I CB 0.447 38.458 38.000 0.019 0.000 1.408 67 I HN 0.849 nan 8.210 nan 0.000 0.516 68 G N 6.795 115.703 108.800 0.181 0.000 2.456 68 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.213 68 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.213 68 G C 0.104 174.835 174.900 -0.281 0.000 1.215 68 G CA 0.461 45.614 45.100 0.089 0.000 0.805 68 G HN 0.410 nan 8.290 nan 0.000 0.537 69 F N -1.423 118.598 119.950 0.117 0.000 2.613 69 F HA 0.664 5.190 4.527 -0.002 0.000 0.310 69 F C -0.661 175.178 175.800 0.064 0.000 1.085 69 F CA -0.836 57.212 58.000 0.079 0.000 0.945 69 F CB 2.469 41.509 39.000 0.066 0.000 1.298 69 F HN 0.017 nan 8.300 nan 0.000 0.455 70 L N 2.481 123.864 121.223 0.267 0.000 2.476 70 L HA 0.550 4.889 4.340 -0.002 0.000 0.269 70 L C -1.900 175.061 176.870 0.151 0.000 0.965 70 L CA -0.312 54.626 54.840 0.163 0.000 0.845 70 L CB 1.561 43.685 42.059 0.109 0.000 1.259 70 L HN 0.572 nan 8.230 nan 0.000 0.403 71 D N 4.206 124.678 120.400 0.120 0.000 2.440 71 D HA 0.231 4.870 4.640 -0.002 0.000 0.252 71 D C 0.889 177.256 176.300 0.111 0.000 1.180 71 D CA -0.490 53.579 54.000 0.114 0.000 0.894 71 D CB 1.334 42.185 40.800 0.085 0.000 1.111 71 D HN 0.709 nan 8.370 nan 0.000 0.544 72 R N 2.368 122.944 120.500 0.125 0.000 2.285 72 R HA -0.054 4.285 4.340 -0.002 0.000 0.213 72 R C 1.149 177.559 176.300 0.183 0.000 1.068 72 R CA 0.619 56.794 56.100 0.126 0.000 1.004 72 R CB -0.266 30.101 30.300 0.112 0.000 0.873 72 R HN 0.288 nan 8.270 nan 0.000 0.467 73 F N 2.028 121.997 119.950 0.033 0.000 2.220 73 F HA 0.062 4.587 4.527 -0.002 0.000 0.290 73 F C 2.284 178.101 175.800 0.028 0.000 1.080 73 F CA 1.215 59.234 58.000 0.032 0.000 1.318 73 F CB -0.079 38.937 39.000 0.025 0.000 1.063 73 F HN 0.112 nan 8.300 nan 0.000 0.498 74 S N -0.559 115.130 115.700 -0.019 0.000 2.496 74 S HA 0.232 4.700 4.470 -0.002 0.000 0.224 74 S C 1.722 176.276 174.600 -0.076 0.000 0.996 74 S CA 0.514 58.639 58.200 -0.125 0.000 0.927 74 S CB -0.460 62.715 63.200 -0.043 0.000 0.774 74 S HN 0.925 nan 8.310 nan 0.000 0.524 75 G N 0.831 109.621 108.800 -0.016 0.000 2.137 75 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.237 75 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.237 75 G C 0.126 175.034 174.900 0.015 0.000 1.002 75 G CA -0.039 45.065 45.100 0.006 0.000 0.702 75 G HN 1.269 nan 8.290 nan 0.000 0.515 76 A N -0.542 122.290 122.820 0.021 0.000 2.310 76 A HA 0.852 5.171 4.320 -0.002 0.000 0.299 76 A C -0.244 177.377 177.584 0.061 0.000 1.147 76 A CA -0.209 51.846 52.037 0.029 0.000 0.818 76 A CB 1.383 20.386 19.000 0.005 0.000 1.096 76 A HN 1.539 nan 8.150 nan 0.000 0.495 77 L N 3.170 124.433 121.223 0.067 0.000 2.406 77 L HA 0.665 5.004 4.340 -0.002 0.000 0.272 77 L C -1.261 175.676 176.870 0.112 0.000 0.980 77 L CA -0.237 54.656 54.840 0.088 0.000 0.831 77 L CB 2.065 44.154 42.059 0.050 0.000 1.253 77 L HN 0.394 nan 8.230 nan 0.000 0.406 78 V N 6.481 126.499 119.914 0.173 0.000 2.444 78 V HA 0.560 4.678 4.120 -0.002 0.000 0.294 78 V C 0.036 176.242 176.094 0.186 0.000 1.022 78 V CA -0.456 61.966 62.300 0.203 0.000 0.850 78 V CB 1.482 33.497 31.823 0.319 0.000 0.992 78 V HN 0.762 nan 8.190 nan 0.000 0.426 79 I N 3.065 123.721 120.570 0.143 0.000 2.957 79 I HA 0.934 5.102 4.170 -0.002 0.000 0.310 79 I C -0.999 175.222 176.117 0.174 0.000 1.063 79 I CA -1.021 60.332 61.300 0.088 0.000 1.033 79 I CB 2.428 40.419 38.000 -0.014 0.000 1.230 79 I HN 0.691 nan 8.210 nan 0.000 0.447 80 Y N 1.204 121.532 120.300 0.046 0.000 2.597 80 Y HA 0.976 5.525 4.550 -0.002 0.000 0.340 80 Y C -0.288 175.652 175.900 0.066 0.000 1.097 80 Y CA -0.341 57.790 58.100 0.052 0.000 1.037 80 Y CB 1.371 39.866 38.460 0.058 0.000 1.305 80 Y HN 1.103 nan 8.280 nan 0.000 0.463 81 G N 0.480 109.395 108.800 0.192 0.000 2.367 81 G HA2 0.394 4.353 3.960 -0.002 0.000 0.272 81 G HA3 0.394 4.353 3.960 -0.002 0.000 0.272 81 G C -1.226 173.731 174.900 0.095 0.000 1.271 81 G CA -0.499 44.666 45.100 0.109 0.000 0.893 81 G HN 1.341 nan 8.290 nan 0.000 0.485 82 S N -0.552 115.176 115.700 0.048 0.000 2.584 82 S HA 0.389 4.858 4.470 -0.002 0.000 0.270 82 S C 1.631 176.239 174.600 0.012 0.000 1.346 82 S CA 0.331 58.555 58.200 0.040 0.000 1.018 82 S CB 1.432 64.648 63.200 0.027 0.000 0.899 82 S HN 1.354 nan 8.310 nan 0.000 0.542 83 V N 3.015 122.931 119.914 0.004 0.000 2.282 83 V HA -0.127 3.992 4.120 -0.002 0.000 0.249 83 V C 2.790 178.862 176.094 -0.036 0.000 1.057 83 V CA 2.470 64.746 62.300 -0.040 0.000 1.032 83 V CB -1.858 29.926 31.823 -0.066 0.000 0.645 83 V HN 1.069 nan 8.190 nan 0.000 0.447 84 G N -0.684 108.104 108.800 -0.020 0.000 2.418 84 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.217 84 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.217 84 G C 1.756 176.636 174.900 -0.033 0.000 1.158 84 G CA 1.092 46.178 45.100 -0.024 0.000 0.771 84 G HN 0.630 nan 8.290 nan 0.000 0.545 85 A N 0.057 122.856 122.820 -0.035 0.000 1.898 85 A HA 0.118 4.436 4.320 -0.002 0.000 0.216 85 A C 2.601 180.148 177.584 -0.061 0.000 1.181 85 A CA 1.749 53.754 52.037 -0.054 0.000 0.620 85 A CB -0.624 18.335 19.000 -0.068 0.000 0.819 85 A HN 0.246 nan 8.150 nan 0.000 0.442 86 V N 0.046 119.929 119.914 -0.051 0.000 2.343 86 V HA -0.272 3.846 4.120 -0.002 0.000 0.247 86 V C 2.510 178.574 176.094 -0.050 0.000 1.051 86 V CA 2.333 64.604 62.300 -0.048 0.000 1.036 86 V CB -0.710 31.096 31.823 -0.029 0.000 0.654 86 V HN 0.772 nan 8.190 nan 0.000 0.451 87 E N 0.116 120.285 120.200 -0.052 0.000 2.058 87 E HA -0.315 4.034 4.350 -0.002 0.000 0.194 87 E C 2.197 178.770 176.600 -0.044 0.000 0.997 87 E CA 1.768 58.136 56.400 -0.053 0.000 0.801 87 E CB -0.064 29.605 29.700 -0.052 0.000 0.746 87 E HN 0.629 nan 8.360 nan 0.000 0.450 88 E N 0.355 120.529 120.200 -0.043 0.000 2.077 88 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 88 E C 1.737 178.311 176.600 -0.044 0.000 0.989 88 E CA 1.557 57.932 56.400 -0.040 0.000 0.800 88 E CB -0.366 29.310 29.700 -0.040 0.000 0.746 88 E HN 0.334 nan 8.360 nan 0.000 0.452 89 A N 0.535 123.324 122.820 -0.052 0.000 1.877 89 A HA -0.136 4.182 4.320 -0.002 0.000 0.216 89 A C 2.345 179.902 177.584 -0.044 0.000 1.186 89 A CA 1.540 53.544 52.037 -0.055 0.000 0.620 89 A CB -0.814 18.143 19.000 -0.070 0.000 0.822 89 A HN 0.343 nan 8.150 nan 0.000 0.443 90 L N -0.524 120.676 121.223 -0.039 0.000 2.017 90 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 90 L C 2.911 179.765 176.870 -0.028 0.000 1.073 90 L CA 1.585 56.407 54.840 -0.029 0.000 0.745 90 L CB -0.554 41.489 42.059 -0.027 0.000 0.894 90 L HN 0.332 nan 8.230 nan 0.000 0.432 91 S N -0.777 114.905 115.700 -0.029 0.000 2.370 91 S HA -0.193 4.276 4.470 -0.002 0.000 0.226 91 S C 1.941 176.527 174.600 -0.024 0.000 1.033 91 S CA 1.124 59.310 58.200 -0.023 0.000 1.011 91 S CB -0.183 63.003 63.200 -0.023 0.000 0.852 91 S HN 0.417 nan 8.310 nan 0.000 0.457 92 Q N 0.457 120.239 119.800 -0.029 0.000 2.230 92 Q HA 0.022 4.360 4.340 -0.002 0.000 0.202 92 Q C 2.229 178.208 176.000 -0.035 0.000 0.963 92 Q CA 1.018 56.803 55.803 -0.030 0.000 0.866 92 Q CB -0.792 27.926 28.738 -0.032 0.000 0.931 92 Q HN 0.496 nan 8.270 nan 0.000 0.452 93 T N 0.967 115.496 114.554 -0.041 0.000 2.737 93 T HA -0.089 4.260 4.350 -0.002 0.000 0.265 93 T C 1.954 176.618 174.700 -0.059 0.000 1.038 93 T CA 1.182 63.250 62.100 -0.053 0.000 1.144 93 T CB -0.366 68.470 68.868 -0.054 0.000 0.866 93 T HN 0.110 nan 8.240 nan 0.000 0.434 94 V N 2.189 122.078 119.914 -0.041 0.000 2.295 94 V HA -0.191 3.927 4.120 -0.002 0.000 0.246 94 V C 2.715 178.797 176.094 -0.019 0.000 1.049 94 V CA 2.577 64.858 62.300 -0.031 0.000 1.024 94 V CB -0.807 31.011 31.823 -0.009 0.000 0.648 94 V HN 0.712 nan 8.190 nan 0.000 0.447 95 S N 0.152 115.843 115.700 -0.015 0.000 2.368 95 S HA -0.075 4.393 4.470 -0.002 0.000 0.225 95 S C 2.122 176.718 174.600 -0.007 0.000 1.030 95 S CA 1.511 59.707 58.200 -0.006 0.000 0.999 95 S CB -1.246 61.950 63.200 -0.007 0.000 0.844 95 S HN 0.707 nan 8.310 nan 0.000 0.459 96 G N 1.945 110.732 108.800 -0.022 0.000 2.418 96 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.217 96 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.217 96 G C 1.491 176.375 174.900 -0.027 0.000 1.158 96 G CA 0.907 45.992 45.100 -0.024 0.000 0.771 96 G HN 0.509 nan 8.290 nan 0.000 0.545 97 L N 0.782 121.964 121.223 -0.068 0.000 2.083 97 L HA 0.003 4.342 4.340 -0.002 0.000 0.209 97 L C 3.144 180.054 176.870 0.066 0.000 1.083 97 L CA 1.025 55.798 54.840 -0.113 0.000 0.752 97 L CB -0.619 41.236 42.059 -0.339 0.000 0.899 97 L HN 0.330 nan 8.230 nan 0.000 0.433 98 G N -0.270 108.570 108.800 0.067 0.000 2.414 98 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.215 98 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.215 98 G C 1.749 176.693 174.900 0.074 0.000 1.188 98 G CA 0.365 45.523 45.100 0.097 0.000 0.783 98 G HN 0.243 nan 8.290 nan 0.000 0.537 99 R N -0.404 120.122 120.500 0.043 0.000 2.075 99 R HA 0.147 4.486 4.340 -0.002 0.000 0.232 99 R C 2.526 178.848 176.300 0.036 0.000 1.126 99 R CA 0.887 57.006 56.100 0.032 0.000 0.963 99 R CB -0.275 30.035 30.300 0.017 0.000 0.858 99 R HN 0.330 nan 8.270 nan 0.000 0.435 100 L N -0.456 120.791 121.223 0.040 0.000 2.357 100 L HA 0.088 4.426 4.340 -0.002 0.000 0.211 100 L C 1.593 178.503 176.870 0.067 0.000 1.075 100 L CA 0.525 55.389 54.840 0.040 0.000 0.830 100 L CB 0.213 42.286 42.059 0.023 0.000 0.996 100 L HN 0.123 nan 8.230 nan 0.000 0.467 101 L N -0.862 120.432 121.223 0.118 0.000 2.906 101 L HA 0.230 4.569 4.340 -0.002 0.000 0.255 101 L C 0.241 177.237 176.870 0.211 0.000 1.166 101 L CA -0.167 54.790 54.840 0.195 0.000 0.977 101 L CB 0.188 42.427 42.059 0.299 0.000 1.313 101 L HN 0.243 nan 8.230 nan 0.000 0.549 102 N N 0.170 118.961 118.700 0.152 0.000 2.754 102 N HA -0.267 4.472 4.740 -0.002 0.000 0.248 102 N C -0.408 175.132 175.510 0.050 0.000 1.093 102 N CA 0.527 53.623 53.050 0.077 0.000 0.699 102 N CB -1.626 36.869 38.487 0.014 0.000 1.016 102 N HN 0.314 nan 8.380 nan 0.000 0.552 103 Y N 0.194 120.496 120.300 0.003 0.000 2.411 103 Y HA 0.130 4.679 4.550 -0.003 0.000 0.333 103 Y C 1.500 177.403 175.900 0.004 0.000 1.186 103 Y CA 0.235 58.337 58.100 0.004 0.000 1.381 103 Y CB 0.728 39.191 38.460 0.005 0.000 1.273 103 Y HN -0.002 nan 8.280 nan 0.000 0.546 104 T N 5.472 120.067 114.554 0.068 0.000 2.870 104 T HA 0.336 4.685 4.350 -0.002 0.000 0.300 104 T C -0.222 174.542 174.700 0.106 0.000 0.989 104 T CA -0.316 61.820 62.100 0.061 0.000 1.139 104 T CB -0.043 68.836 68.868 0.018 0.000 0.920 104 T HN 0.331 nan 8.240 nan 0.000 0.537 105 L N 2.853 124.122 121.223 0.076 0.000 2.330 105 L HA 0.636 4.974 4.340 -0.002 0.000 0.271 105 L C 0.696 177.594 176.870 0.047 0.000 1.013 105 L CA -1.231 53.650 54.840 0.069 0.000 0.816 105 L CB 1.477 43.569 42.059 0.055 0.000 1.287 105 L HN 0.781 nan 8.230 nan 0.000 0.435 106 C N -1.378 117.949 119.300 0.044 0.000 2.328 106 C HA 0.579 5.037 4.460 -0.002 0.000 0.378 106 C C 0.191 175.200 174.990 0.031 0.000 1.249 106 C CA -0.999 58.040 59.018 0.035 0.000 2.204 106 C CB 1.005 28.767 27.740 0.037 0.000 2.218 106 C HN 0.697 nan 8.230 nan 0.000 0.564 107 E N 0.691 120.909 120.200 0.030 0.000 2.366 107 E HA 0.242 4.591 4.350 -0.002 0.000 0.266 107 E C -0.450 176.169 176.600 0.031 0.000 1.051 107 E CA -0.127 56.289 56.400 0.027 0.000 0.884 107 E CB 0.560 30.276 29.700 0.026 0.000 1.006 107 E HN 0.598 nan 8.360 nan 0.000 0.417 108 M N 1.860 121.471 119.600 0.019 0.000 2.251 108 M HA 0.064 4.543 4.480 -0.002 0.000 0.346 108 M C 0.128 176.435 176.300 0.013 0.000 1.499 108 M CA 0.210 55.517 55.300 0.011 0.000 1.128 108 M CB 0.180 32.775 32.600 -0.009 0.000 1.809 108 M HN 0.404 nan 8.290 nan 0.000 0.464 109 T N 1.347 115.920 114.554 0.033 0.000 2.942 109 T HA 0.925 5.273 4.350 -0.002 0.000 0.289 109 T C -0.707 173.896 174.700 -0.161 0.000 1.044 109 T CA -1.159 60.973 62.100 0.053 0.000 1.023 109 T CB 2.031 71.042 68.868 0.239 0.000 1.123 109 T HN 0.669 nan 8.240 nan 0.000 0.512 110 K N 0.300 120.593 120.400 -0.178 0.000 2.523 110 K HA 0.676 4.995 4.320 -0.002 0.000 0.257 110 K C -1.267 175.239 176.600 -0.156 0.000 0.932 110 K CA -0.761 55.316 56.287 -0.351 0.000 0.812 110 K CB 2.133 34.519 32.500 -0.190 0.000 1.326 110 K HN 0.509 nan 8.250 nan 0.000 0.433 111 S N 0.000 115.595 115.700 -0.176 0.000 2.498 111 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 111 S CA 0.000 58.219 58.200 0.032 0.000 1.107 111 S CB 0.000 63.310 63.200 0.183 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517