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 3upj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.270 177.300 -0.050 0.000 1.155 1 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 1 P CB 0.000 31.620 31.700 -0.134 0.000 0.726 2 Q N 0.354 120.064 119.800 -0.149 0.000 2.342 2 Q HA 0.613 4.954 4.340 0.002 0.000 0.267 2 Q C -1.604 174.260 176.000 -0.228 0.000 1.038 2 Q CA -0.556 55.205 55.803 -0.070 0.000 0.832 2 Q CB 1.434 30.164 28.738 -0.014 0.000 1.323 2 Q HN 0.363 nan 8.270 nan 0.000 0.448 3 F N 2.136 122.100 119.950 0.023 0.000 2.325 3 F HA 0.239 4.766 4.527 0.001 0.000 0.369 3 F C 0.685 176.497 175.800 0.020 0.000 1.095 3 F CA -0.536 57.477 58.000 0.023 0.000 1.082 3 F CB 1.546 40.552 39.000 0.009 0.000 1.289 3 F HN 0.458 nan 8.300 nan 0.000 0.462 4 S N 2.937 118.735 115.700 0.164 0.000 2.596 4 S HA 0.350 4.822 4.470 0.002 0.000 0.260 4 S C 0.325 174.965 174.600 0.066 0.000 1.336 4 S CA -0.600 57.682 58.200 0.137 0.000 0.993 4 S CB 0.860 64.248 63.200 0.313 0.000 0.923 4 S HN 0.670 nan 8.310 nan 0.000 0.567 5 L N 0.107 121.224 121.223 -0.175 0.000 2.965 5 L HA 0.307 4.648 4.340 0.002 0.000 0.254 5 L C 0.388 177.135 176.870 -0.204 0.000 1.220 5 L CA -0.193 54.547 54.840 -0.166 0.000 1.023 5 L CB -0.335 41.606 42.059 -0.196 0.000 1.355 5 L HN 0.799 nan 8.230 nan 0.000 0.545 6 W N 0.831 122.154 121.300 0.037 0.000 2.825 6 W HA 0.012 4.671 4.660 -0.002 0.000 0.243 6 W C 1.178 177.712 176.519 0.024 0.000 1.293 6 W CA 0.158 57.518 57.345 0.025 0.000 1.403 6 W CB 0.218 29.690 29.460 0.019 0.000 1.134 6 W HN 0.026 nan 8.180 nan 0.000 0.666 7 K N -0.214 120.303 120.400 0.196 0.000 2.512 7 K HA 0.419 4.740 4.320 0.002 0.000 0.263 7 K C -0.489 176.164 176.600 0.089 0.000 0.966 7 K CA -0.949 55.418 56.287 0.135 0.000 0.851 7 K CB 1.242 33.828 32.500 0.143 0.000 1.395 7 K HN -0.330 nan 8.250 nan 0.000 0.440 8 R N 2.317 122.851 120.500 0.057 0.000 2.522 8 R HA 0.097 4.438 4.340 0.002 0.000 0.284 8 R C -1.956 174.368 176.300 0.040 0.000 1.032 8 R CA -0.999 55.116 56.100 0.024 0.000 1.049 8 R CB 0.163 30.465 30.300 0.003 0.000 0.956 8 R HN 0.368 nan 8.270 nan 0.000 0.422 9 P HA 0.032 nan 4.420 nan 0.000 0.244 9 P C -0.872 176.352 177.300 -0.127 0.000 1.769 9 P CA 0.061 63.114 63.100 -0.078 0.000 1.102 9 P CB 0.354 31.888 31.700 -0.277 0.000 1.937 10 V N 3.622 123.528 119.914 -0.012 0.000 2.427 10 V HA 0.440 4.561 4.120 0.002 0.000 0.286 10 V C 0.519 176.608 176.094 -0.009 0.000 1.034 10 V CA -0.609 61.664 62.300 -0.045 0.000 0.893 10 V CB 2.215 34.020 31.823 -0.030 0.000 0.982 10 V HN 0.215 nan 8.190 nan 0.000 0.452 11 V N 3.503 123.367 119.914 -0.084 0.000 3.181 11 V HA 0.632 4.753 4.120 0.002 0.000 0.308 11 V C -0.222 175.786 176.094 -0.144 0.000 1.214 11 V CA -0.260 62.005 62.300 -0.059 0.000 1.053 11 V CB 3.271 35.081 31.823 -0.020 0.000 1.069 11 V HN 0.941 nan 8.190 nan 0.000 0.441 12 T N 3.171 117.653 114.554 -0.120 0.000 2.829 12 T HA 0.850 5.201 4.350 0.002 0.000 0.282 12 T C -0.255 174.307 174.700 -0.231 0.000 0.990 12 T CA 0.260 62.234 62.100 -0.209 0.000 1.028 12 T CB 1.403 70.150 68.868 -0.202 0.000 0.951 12 T HN 1.140 nan 8.240 nan 0.000 0.460 13 A N 2.273 124.887 122.820 -0.343 0.000 2.524 13 A HA 0.860 5.181 4.320 0.002 0.000 0.286 13 A C -2.070 175.269 177.584 -0.408 0.000 1.203 13 A CA -0.855 51.063 52.037 -0.199 0.000 0.736 13 A CB 1.252 20.208 19.000 -0.073 0.000 1.322 13 A HN 0.772 nan 8.150 nan 0.000 0.424 14 Y N -0.454 119.880 120.300 0.058 0.000 2.329 14 Y HA 0.539 5.090 4.550 0.002 0.000 0.328 14 Y C -0.642 175.292 175.900 0.056 0.000 0.992 14 Y CA -0.485 57.639 58.100 0.039 0.000 1.151 14 Y CB 1.607 40.083 38.460 0.027 0.000 1.150 14 Y HN 0.394 nan 8.280 nan 0.000 0.450 15 I N 4.184 124.841 120.570 0.145 0.000 2.301 15 I HA 0.168 4.339 4.170 0.002 0.000 0.292 15 I C 0.392 176.549 176.117 0.067 0.000 1.046 15 I CA -0.335 61.021 61.300 0.093 0.000 1.282 15 I CB 0.500 38.525 38.000 0.043 0.000 1.409 15 I HN 0.593 nan 8.210 nan 0.000 0.484 16 E N 5.342 125.577 120.200 0.058 0.000 2.294 16 E HA -0.323 4.028 4.350 0.002 0.000 0.228 16 E C 1.213 177.844 176.600 0.051 0.000 1.253 16 E CA 0.919 57.339 56.400 0.034 0.000 0.716 16 E CB -1.213 28.483 29.700 -0.006 0.000 1.184 16 E HN 1.170 nan 8.360 nan 0.000 0.374 17 G N -0.289 108.572 108.800 0.102 0.000 2.345 17 G HA2 -0.325 3.636 3.960 0.002 0.000 0.218 17 G HA3 -0.325 3.636 3.960 0.002 0.000 0.218 17 G C 0.192 175.220 174.900 0.214 0.000 1.058 17 G CA 0.199 45.366 45.100 0.111 0.000 0.632 17 G HN 0.327 nan 8.290 nan 0.000 0.508 18 Q N 2.692 122.581 119.800 0.148 0.000 2.288 18 Q HA 0.459 4.800 4.340 0.002 0.000 0.258 18 Q C -2.388 173.643 176.000 0.052 0.000 0.957 18 Q CA -1.516 54.349 55.803 0.104 0.000 0.919 18 Q CB 1.694 30.450 28.738 0.031 0.000 1.185 18 Q HN 0.367 nan 8.270 nan 0.000 0.408 19 P HA 0.129 nan 4.420 nan 0.000 0.285 19 P C -0.974 176.194 177.300 -0.219 0.000 1.259 19 P CA -0.236 62.666 63.100 -0.329 0.000 0.794 19 P CB 1.147 32.678 31.700 -0.281 0.000 0.940 20 V N -0.178 119.576 119.914 -0.265 0.000 3.087 20 V HA 0.516 4.637 4.120 0.002 0.000 0.306 20 V C -0.735 175.225 176.094 -0.223 0.000 1.187 20 V CA -0.979 61.208 62.300 -0.188 0.000 0.999 20 V CB 2.595 34.335 31.823 -0.139 0.000 1.049 20 V HN 0.301 nan 8.190 nan 0.000 0.431 21 E N 2.465 122.558 120.200 -0.177 0.000 2.146 21 E HA 0.583 4.934 4.350 0.002 0.000 0.282 21 E C -0.317 176.158 176.600 -0.209 0.000 0.989 21 E CA -0.211 56.081 56.400 -0.180 0.000 0.799 21 E CB 2.066 31.693 29.700 -0.121 0.000 1.088 21 E HN 1.069 nan 8.360 nan 0.000 0.397 22 V N 0.801 120.540 119.914 -0.292 0.000 3.074 22 V HA 0.589 4.710 4.120 0.002 0.000 0.314 22 V C -0.429 175.503 176.094 -0.269 0.000 1.117 22 V CA -1.127 60.969 62.300 -0.340 0.000 1.014 22 V CB 2.104 33.522 31.823 -0.675 0.000 1.057 22 V HN 0.572 nan 8.190 nan 0.000 0.438 23 L N 2.589 123.691 121.223 -0.201 0.000 2.317 23 L HA 0.522 4.863 4.340 0.002 0.000 0.281 23 L C -1.076 175.718 176.870 -0.128 0.000 1.024 23 L CA -0.966 53.787 54.840 -0.145 0.000 0.810 23 L CB 1.624 43.628 42.059 -0.092 0.000 1.240 23 L HN 0.603 nan 8.230 nan 0.000 0.427 24 L N 4.537 125.668 121.223 -0.152 0.000 2.325 24 L HA 0.302 4.643 4.340 0.002 0.000 0.284 24 L C -0.105 176.713 176.870 -0.086 0.000 1.089 24 L CA 0.346 55.114 54.840 -0.119 0.000 0.836 24 L CB 0.258 42.168 42.059 -0.249 0.000 1.184 24 L HN 0.452 nan 8.230 nan 0.000 0.444 25 D N 1.580 121.962 120.400 -0.031 0.000 2.440 25 D HA 0.196 4.837 4.640 0.002 0.000 0.239 25 D C 0.926 177.214 176.300 -0.020 0.000 1.084 25 D CA -0.114 53.870 54.000 -0.027 0.000 0.843 25 D CB 1.626 42.421 40.800 -0.009 0.000 1.097 25 D HN 0.630 nan 8.370 nan 0.000 0.531 26 T N -0.182 114.353 114.554 -0.031 0.000 3.081 26 T HA 0.130 4.481 4.350 0.002 0.000 0.255 26 T C 1.533 176.221 174.700 -0.020 0.000 1.113 26 T CA 0.333 62.418 62.100 -0.025 0.000 1.082 26 T CB 0.325 69.174 68.868 -0.031 0.000 0.939 26 T HN 0.310 nan 8.240 nan 0.000 0.506 27 G N 0.566 109.354 108.800 -0.020 0.000 3.088 27 G HA2 0.556 4.517 3.960 0.002 0.000 0.217 27 G HA3 0.556 4.517 3.960 0.002 0.000 0.217 27 G C 0.435 175.328 174.900 -0.012 0.000 1.159 27 G CA 0.061 45.150 45.100 -0.018 0.000 0.760 27 G HN 0.779 nan 8.290 nan 0.000 0.550 28 A N 0.128 122.943 122.820 -0.008 0.000 2.312 28 A HA 0.584 4.905 4.320 0.002 0.000 0.328 28 A C 0.592 178.176 177.584 -0.000 0.000 1.158 28 A CA -0.486 51.550 52.037 -0.002 0.000 0.821 28 A CB 1.095 20.098 19.000 0.005 0.000 1.170 28 A HN 0.045 nan 8.150 nan 0.000 0.490 29 D N 0.340 120.741 120.400 0.002 0.000 2.162 29 D HA -0.007 4.634 4.640 0.002 0.000 0.205 29 D C -0.061 176.238 176.300 -0.002 0.000 0.964 29 D CA 1.127 55.127 54.000 -0.000 0.000 0.847 29 D CB 0.169 40.971 40.800 0.003 0.000 0.988 29 D HN 0.675 nan 8.370 nan 0.000 0.480 30 D N 0.241 120.645 120.400 0.006 0.000 2.494 30 D HA 0.375 5.016 4.640 0.002 0.000 0.259 30 D C -0.387 175.923 176.300 0.016 0.000 1.109 30 D CA -0.395 53.608 54.000 0.006 0.000 1.040 30 D CB 1.551 42.362 40.800 0.018 0.000 1.175 30 D HN -0.230 nan 8.370 nan 0.000 0.584 31 S N -0.002 115.708 115.700 0.016 0.000 2.500 31 S HA 0.613 5.084 4.470 0.002 0.000 0.301 31 S C -0.367 174.280 174.600 0.078 0.000 1.092 31 S CA -0.701 57.531 58.200 0.053 0.000 1.030 31 S CB 1.326 64.513 63.200 -0.021 0.000 1.031 31 S HN 0.427 nan 8.310 nan 0.000 0.483 32 I N 2.826 123.460 120.570 0.107 0.000 2.607 32 I HA 0.677 4.849 4.170 0.002 0.000 0.290 32 I C -1.775 174.393 176.117 0.085 0.000 1.129 32 I CA -0.597 60.755 61.300 0.087 0.000 1.042 32 I CB 1.308 39.345 38.000 0.061 0.000 1.242 32 I HN 0.417 nan 8.210 nan 0.000 0.421 33 V N 6.432 126.390 119.914 0.073 0.000 2.789 33 V HA 0.804 4.925 4.120 0.002 0.000 0.311 33 V C 0.037 176.145 176.094 0.022 0.000 1.073 33 V CA -0.524 61.802 62.300 0.044 0.000 0.921 33 V CB 1.782 33.641 31.823 0.060 0.000 1.009 33 V HN 0.847 nan 8.190 nan 0.000 0.426 34 A N 2.134 124.956 122.820 0.003 0.000 2.312 34 A HA 0.768 5.089 4.320 0.002 0.000 0.328 34 A C 0.828 178.404 177.584 -0.012 0.000 1.158 34 A CA 0.055 52.091 52.037 -0.002 0.000 0.821 34 A CB 0.875 19.872 19.000 -0.005 0.000 1.170 34 A HN 2.306 nan 8.150 nan 0.000 0.490 35 G N 0.532 109.325 108.800 -0.011 0.000 2.353 35 G HA2 -0.023 3.938 3.960 0.002 0.000 0.294 35 G HA3 -0.023 3.938 3.960 0.002 0.000 0.294 35 G C -0.267 174.619 174.900 -0.025 0.000 1.077 35 G CA 0.542 45.632 45.100 -0.016 0.000 1.098 35 G HN 2.013 nan 8.290 nan 0.000 0.511 36 I N -3.893 116.658 120.570 -0.032 0.000 2.775 36 I HA 0.765 4.936 4.170 0.002 0.000 0.295 36 I C -0.689 175.382 176.117 -0.077 0.000 1.287 36 I CA -1.321 59.946 61.300 -0.054 0.000 1.029 36 I CB 2.162 40.121 38.000 -0.069 0.000 1.282 36 I HN 0.049 nan 8.210 nan 0.000 0.426 37 E N 5.315 125.466 120.200 -0.082 0.000 2.210 37 E HA 0.762 5.113 4.350 0.002 0.000 0.266 37 E C -1.305 175.213 176.600 -0.137 0.000 0.883 37 E CA -0.745 55.607 56.400 -0.081 0.000 0.761 37 E CB 3.093 32.780 29.700 -0.023 0.000 1.156 37 E HN 0.483 nan 8.360 nan 0.000 0.412 38 L N 0.070 121.156 121.223 -0.228 0.000 2.230 38 L HA 0.634 4.975 4.340 0.002 0.000 0.255 38 L C 1.035 177.935 176.870 0.050 0.000 1.039 38 L CA -0.777 53.920 54.840 -0.239 0.000 0.846 38 L CB 1.479 43.132 42.059 -0.676 0.000 1.419 38 L HN 0.718 nan 8.230 nan 0.000 0.435 39 G N -0.998 107.859 108.800 0.095 0.000 3.377 39 G HA2 0.130 4.091 3.960 0.002 0.000 0.257 39 G HA3 0.130 4.091 3.960 0.002 0.000 0.257 39 G C 0.140 175.187 174.900 0.245 0.000 1.038 39 G CA -0.192 45.019 45.100 0.186 0.000 0.809 39 G HN 0.503 nan 8.290 nan 0.000 0.526 40 N N 1.150 120.039 118.700 0.315 0.000 2.354 40 N HA 0.237 4.978 4.740 0.002 0.000 0.246 40 N C 0.116 175.842 175.510 0.361 0.000 1.285 40 N CA -0.329 52.909 53.050 0.313 0.000 0.925 40 N CB 0.388 39.061 38.487 0.310 0.000 1.174 40 N HN 0.418 nan 8.380 nan 0.000 0.478 41 N N -0.207 118.605 118.700 0.188 0.000 2.483 41 N HA 0.171 4.912 4.740 0.002 0.000 0.264 41 N C -1.255 174.279 175.510 0.041 0.000 1.197 41 N CA -0.276 52.808 53.050 0.057 0.000 0.927 41 N CB 0.136 38.622 38.487 -0.001 0.000 1.065 41 N HN 0.560 nan 8.380 nan 0.000 0.461 42 Y N -1.460 118.716 120.300 -0.206 0.000 2.602 42 Y HA 0.825 5.376 4.550 0.002 0.000 0.342 42 Y C -0.670 175.094 175.900 -0.226 0.000 1.029 42 Y CA -1.473 56.399 58.100 -0.381 0.000 1.080 42 Y CB 1.527 39.440 38.460 -0.912 0.000 1.284 42 Y HN 0.540 nan 8.280 nan 0.000 0.485 43 S N 1.923 117.634 115.700 0.018 0.000 2.546 43 S HA 0.596 5.067 4.470 0.002 0.000 0.272 43 S C -3.160 171.469 174.600 0.048 0.000 1.140 43 S CA -1.477 56.720 58.200 -0.006 0.000 0.920 43 S CB 1.563 64.740 63.200 -0.037 0.000 1.083 43 S HN 0.542 nan 8.310 nan 0.000 0.476 44 P HA 0.370 nan 4.420 nan 0.000 0.271 44 P C -0.958 176.354 177.300 0.019 0.000 1.216 44 P CA -0.223 62.901 63.100 0.039 0.000 0.771 44 P CB 0.521 32.243 31.700 0.037 0.000 0.864 45 K N 2.382 122.794 120.400 0.021 0.000 2.480 45 K HA 0.643 4.964 4.320 0.002 0.000 0.258 45 K C -1.155 175.462 176.600 0.029 0.000 0.990 45 K CA -0.884 55.416 56.287 0.022 0.000 0.857 45 K CB 1.717 34.236 32.500 0.031 0.000 1.384 45 K HN 0.351 nan 8.250 nan 0.000 0.446 46 I N 2.901 123.490 120.570 0.033 0.000 2.468 46 I HA 0.217 4.388 4.170 0.002 0.000 0.285 46 I C -0.355 175.836 176.117 0.124 0.000 1.039 46 I CA -1.081 60.254 61.300 0.058 0.000 1.074 46 I CB 1.845 39.836 38.000 -0.015 0.000 1.228 46 I HN 0.293 nan 8.210 nan 0.000 0.436 47 V N 2.368 122.379 119.914 0.162 0.000 2.732 47 V HA 0.933 5.054 4.120 0.002 0.000 0.310 47 V C 0.235 176.482 176.094 0.255 0.000 1.053 47 V CA -0.444 61.959 62.300 0.172 0.000 0.957 47 V CB 1.588 33.467 31.823 0.092 0.000 1.018 47 V HN 0.791 nan 8.190 nan 0.000 0.452 48 G N 1.706 110.610 108.800 0.174 0.000 2.502 48 G HA2 0.670 4.631 3.960 0.002 0.000 0.311 48 G HA3 0.670 4.631 3.960 0.002 0.000 0.311 48 G C -0.044 174.755 174.900 -0.169 0.000 1.270 48 G CA -0.013 44.986 45.100 -0.169 0.000 0.948 48 G HN 1.264 nan 8.290 nan 0.000 0.487 49 G N 0.843 109.526 108.800 -0.195 0.000 2.641 49 G HA2 0.382 4.343 3.960 0.002 0.000 0.239 49 G HA3 0.382 4.343 3.960 0.002 0.000 0.239 49 G C 0.894 175.703 174.900 -0.151 0.000 1.402 49 G CA -0.702 44.325 45.100 -0.122 0.000 1.046 49 G HN 0.567 nan 8.290 nan 0.000 0.565 50 I N -0.059 120.450 120.570 -0.102 0.000 2.830 50 I HA 0.073 4.244 4.170 0.002 0.000 0.263 50 I C 2.133 178.188 176.117 -0.102 0.000 1.230 50 I CA 1.190 62.434 61.300 -0.093 0.000 1.480 50 I CB 0.154 38.117 38.000 -0.061 0.000 1.095 50 I HN 0.500 nan 8.210 nan 0.000 0.455 51 G N -0.352 108.381 108.800 -0.110 0.000 2.784 51 G HA2 0.485 4.446 3.960 0.002 0.000 0.208 51 G HA3 0.485 4.446 3.960 0.002 0.000 0.208 51 G C 0.500 175.321 174.900 -0.132 0.000 1.120 51 G CA 0.596 45.637 45.100 -0.098 0.000 0.774 51 G HN 0.522 nan 8.290 nan 0.000 0.528 52 G N -1.073 107.602 108.800 -0.208 0.000 2.317 52 G HA2 0.399 4.360 3.960 0.002 0.000 0.293 52 G HA3 0.399 4.360 3.960 0.002 0.000 0.293 52 G C -1.607 173.079 174.900 -0.357 0.000 1.287 52 G CA -1.056 43.879 45.100 -0.275 0.000 0.850 52 G HN 0.027 nan 8.290 nan 0.000 0.515 53 F N -0.180 119.772 119.950 0.002 0.000 2.378 53 F HA 0.818 5.347 4.527 0.003 0.000 0.325 53 F C 0.838 176.640 175.800 0.004 0.000 1.097 53 F CA -0.489 57.513 58.000 0.003 0.000 1.079 53 F CB 1.619 40.621 39.000 0.003 0.000 1.240 53 F HN 0.223 nan 8.300 nan 0.000 0.519 54 I N 1.507 122.203 120.570 0.210 0.000 2.619 54 I HA 0.225 4.397 4.170 0.002 0.000 0.292 54 I C -1.004 175.173 176.117 0.101 0.000 1.100 54 I CA -0.854 60.515 61.300 0.116 0.000 1.043 54 I CB 2.166 40.207 38.000 0.068 0.000 1.239 54 I HN 0.512 nan 8.210 nan 0.000 0.420 55 N N 3.015 121.756 118.700 0.068 0.000 2.520 55 N HA 0.480 5.221 4.740 0.002 0.000 0.273 55 N C -0.572 174.962 175.510 0.040 0.000 1.155 55 N CA 0.101 53.178 53.050 0.046 0.000 0.967 55 N CB 1.068 39.573 38.487 0.031 0.000 1.092 55 N HN 0.655 nan 8.380 nan 0.000 0.457 56 T N -1.170 113.406 114.554 0.036 0.000 2.696 56 T HA 0.684 5.035 4.350 0.002 0.000 0.291 56 T C -1.410 173.302 174.700 0.020 0.000 1.095 56 T CA -0.799 61.321 62.100 0.033 0.000 1.026 56 T CB 1.004 69.900 68.868 0.047 0.000 1.390 56 T HN 0.162 nan 8.240 nan 0.000 0.513 57 L N 0.697 121.928 121.223 0.012 0.000 2.436 57 L HA 0.633 4.974 4.340 0.002 0.000 0.268 57 L C -0.716 176.151 176.870 -0.005 0.000 0.974 57 L CA -0.423 54.394 54.840 -0.039 0.000 0.826 57 L CB 1.996 43.957 42.059 -0.164 0.000 1.291 57 L HN 0.956 nan 8.230 nan 0.000 0.406 58 E N 2.945 123.133 120.200 -0.019 0.000 2.166 58 E HA 0.411 4.762 4.350 0.002 0.000 0.275 58 E C -1.762 174.841 176.600 0.005 0.000 0.941 58 E CA -0.537 55.891 56.400 0.048 0.000 0.784 58 E CB 1.134 30.862 29.700 0.047 0.000 1.115 58 E HN 0.507 nan 8.360 nan 0.000 0.399 59 Y N 2.386 122.730 120.300 0.073 0.000 2.429 59 Y HA 0.373 4.924 4.550 0.001 0.000 0.342 59 Y C 0.197 176.128 175.900 0.051 0.000 1.004 59 Y CA -0.898 57.255 58.100 0.087 0.000 1.075 59 Y CB 1.535 40.034 38.460 0.066 0.000 1.214 59 Y HN 0.257 nan 8.280 nan 0.000 0.455 60 K N 1.451 121.971 120.400 0.201 0.000 2.156 60 K HA 0.267 4.588 4.320 0.002 0.000 0.250 60 K C -0.100 176.560 176.600 0.100 0.000 0.955 60 K CA -0.773 55.581 56.287 0.111 0.000 0.855 60 K CB 1.186 33.727 32.500 0.067 0.000 1.101 60 K HN 0.714 nan 8.250 nan 0.000 0.434 61 N N -0.155 118.580 118.700 0.058 0.000 2.747 61 N HA -0.153 4.588 4.740 0.002 0.000 0.249 61 N C -0.881 174.653 175.510 0.039 0.000 1.107 61 N CA 0.407 53.482 53.050 0.041 0.000 0.707 61 N CB -1.123 37.389 38.487 0.043 0.000 1.054 61 N HN 0.275 nan 8.380 nan 0.000 0.555 62 V N 0.614 120.547 119.914 0.033 0.000 2.649 62 V HA 0.143 4.264 4.120 0.002 0.000 0.292 62 V C 0.965 177.059 176.094 0.001 0.000 1.055 62 V CA -0.446 61.861 62.300 0.011 0.000 1.023 62 V CB 1.727 33.543 31.823 -0.012 0.000 0.992 62 V HN 0.205 nan 8.190 nan 0.000 0.480 63 E N 4.401 124.605 120.200 0.007 0.000 2.200 63 E HA 0.536 4.887 4.350 0.002 0.000 0.283 63 E C -1.232 175.387 176.600 0.033 0.000 1.015 63 E CA -0.443 55.966 56.400 0.014 0.000 0.819 63 E CB 0.912 30.621 29.700 0.016 0.000 1.081 63 E HN 0.606 nan 8.360 nan 0.000 0.397 64 I N 3.511 124.104 120.570 0.038 0.000 2.608 64 I HA 0.267 4.438 4.170 0.002 0.000 0.295 64 I C -0.461 175.725 176.117 0.116 0.000 1.049 64 I CA -0.789 60.566 61.300 0.091 0.000 1.063 64 I CB 2.126 40.164 38.000 0.063 0.000 1.248 64 I HN 0.581 nan 8.210 nan 0.000 0.424 65 E N 5.685 125.999 120.200 0.191 0.000 2.155 65 E HA 0.610 4.961 4.350 0.002 0.000 0.264 65 E C -1.847 174.915 176.600 0.270 0.000 0.886 65 E CA -0.543 55.973 56.400 0.193 0.000 0.752 65 E CB 2.075 31.870 29.700 0.158 0.000 1.133 65 E HN 0.404 nan 8.360 nan 0.000 0.414 66 V N 6.570 126.613 119.914 0.215 0.000 2.733 66 V HA 0.289 4.410 4.120 0.002 0.000 0.306 66 V C 0.047 176.240 176.094 0.165 0.000 1.084 66 V CA -0.542 61.890 62.300 0.220 0.000 0.905 66 V CB 1.329 33.346 31.823 0.324 0.000 1.010 66 V HN 1.018 nan 8.190 nan 0.000 0.424 67 L N 6.543 127.856 121.223 0.150 0.000 4.001 67 L HA -0.229 4.112 4.340 0.002 0.000 0.413 67 L C 0.944 177.876 176.870 0.103 0.000 1.185 67 L CA 0.927 55.845 54.840 0.130 0.000 0.963 67 L CB -1.231 40.911 42.059 0.140 0.000 1.976 67 L HN 1.019 nan 8.230 nan 0.000 0.939 68 N N -2.051 116.709 118.700 0.101 0.000 2.948 68 N HA -0.151 4.590 4.740 0.002 0.000 0.239 68 N C 0.178 175.723 175.510 0.058 0.000 0.954 68 N CA 1.685 54.777 53.050 0.069 0.000 0.941 68 N CB -0.555 37.965 38.487 0.054 0.000 1.101 68 N HN 0.584 nan 8.380 nan 0.000 0.579 69 K N 0.643 121.086 120.400 0.071 0.000 2.267 69 K HA 0.495 4.816 4.320 0.002 0.000 0.246 69 K C -0.133 176.501 176.600 0.058 0.000 0.954 69 K CA -0.490 55.831 56.287 0.056 0.000 0.824 69 K CB 2.041 34.574 32.500 0.055 0.000 1.167 69 K HN -0.078 nan 8.250 nan 0.000 0.431 70 K N 1.595 122.018 120.400 0.038 0.000 2.270 70 K HA 0.556 4.877 4.320 0.002 0.000 0.255 70 K C -1.039 175.572 176.600 0.019 0.000 0.936 70 K CA -0.873 55.433 56.287 0.032 0.000 0.809 70 K CB 1.939 34.452 32.500 0.021 0.000 1.131 70 K HN 0.446 nan 8.250 nan 0.000 0.427 71 V N -0.455 119.466 119.914 0.012 0.000 3.147 71 V HA 0.616 4.737 4.120 0.002 0.000 0.306 71 V C -1.413 174.673 176.094 -0.013 0.000 1.209 71 V CA -1.231 61.065 62.300 -0.007 0.000 1.023 71 V CB 2.134 33.942 31.823 -0.024 0.000 1.059 71 V HN 0.668 nan 8.190 nan 0.000 0.435 72 R N 1.403 121.893 120.500 -0.016 0.000 2.265 72 R HA 0.913 5.254 4.340 0.002 0.000 0.328 72 R C -0.231 176.053 176.300 -0.027 0.000 0.969 72 R CA 0.738 56.830 56.100 -0.013 0.000 0.832 72 R CB 1.222 31.520 30.300 -0.003 0.000 1.139 72 R HN 1.424 nan 8.270 nan 0.000 0.457 73 A N 1.772 124.569 122.820 -0.039 0.000 2.564 73 A HA 0.686 5.007 4.320 0.002 0.000 0.288 73 A C -0.994 176.572 177.584 -0.031 0.000 1.164 73 A CA -0.709 51.295 52.037 -0.055 0.000 0.712 73 A CB 1.585 20.514 19.000 -0.118 0.000 1.303 73 A HN 0.552 nan 8.150 nan 0.000 0.418 74 T N 0.970 115.507 114.554 -0.028 0.000 2.837 74 T HA 0.609 4.960 4.350 0.002 0.000 0.285 74 T C -0.439 174.260 174.700 -0.001 0.000 0.984 74 T CA 0.161 62.268 62.100 0.011 0.000 1.049 74 T CB 0.481 69.358 68.868 0.015 0.000 0.947 74 T HN 0.592 nan 8.240 nan 0.000 0.472 75 I N 2.307 122.908 120.570 0.053 0.000 2.913 75 I HA 0.541 4.712 4.170 0.002 0.000 0.302 75 I C -1.442 174.751 176.117 0.128 0.000 1.246 75 I CA -1.220 60.113 61.300 0.056 0.000 1.010 75 I CB 2.054 40.070 38.000 0.027 0.000 1.259 75 I HN 0.567 nan 8.210 nan 0.000 0.434 76 M N 4.302 123.968 119.600 0.109 0.000 2.578 76 M HA 0.450 4.931 4.480 0.002 0.000 0.321 76 M C -0.722 175.647 176.300 0.115 0.000 1.182 76 M CA -0.514 54.861 55.300 0.125 0.000 0.965 76 M CB 2.174 34.825 32.600 0.084 0.000 1.694 76 M HN 0.516 nan 8.290 nan 0.000 0.461 77 T N 0.964 115.592 114.554 0.123 0.000 2.916 77 T HA 0.842 5.193 4.350 0.002 0.000 0.298 77 T C -0.767 173.968 174.700 0.058 0.000 1.031 77 T CA -0.302 61.849 62.100 0.086 0.000 0.993 77 T CB 1.462 70.385 68.868 0.092 0.000 1.045 77 T HN 0.940 nan 8.240 nan 0.000 0.454 78 G N 1.948 110.771 108.800 0.038 0.000 2.428 78 G HA2 0.358 4.320 3.960 0.002 0.000 0.304 78 G HA3 0.358 4.320 3.960 0.002 0.000 0.304 78 G C -1.530 173.382 174.900 0.019 0.000 1.303 78 G CA -0.602 44.514 45.100 0.027 0.000 0.825 78 G HN 0.531 nan 8.290 nan 0.000 0.484 79 D N 0.940 121.350 120.400 0.017 0.000 2.619 79 D HA 0.399 5.040 4.640 0.002 0.000 0.224 79 D C 0.324 176.630 176.300 0.011 0.000 1.133 79 D CA 0.165 54.171 54.000 0.011 0.000 1.017 79 D CB 0.022 40.828 40.800 0.010 0.000 1.077 79 D HN 0.339 nan 8.370 nan 0.000 0.503 80 T N 1.571 116.131 114.554 0.009 0.000 2.882 80 T HA 0.324 4.675 4.350 0.002 0.000 0.287 80 T C -1.254 173.444 174.700 -0.002 0.000 0.992 80 T CA -1.609 60.495 62.100 0.006 0.000 1.076 80 T CB 1.430 70.305 68.868 0.010 0.000 0.961 80 T HN 0.171 nan 8.240 nan 0.000 0.490 81 P HA 0.226 nan 4.420 nan 0.000 0.233 81 P C -0.158 177.133 177.300 -0.015 0.000 1.167 81 P CA 0.198 63.292 63.100 -0.010 0.000 0.770 81 P CB 0.207 31.901 31.700 -0.010 0.000 0.837 82 I N 0.153 120.714 120.570 -0.016 0.000 2.710 82 I HA 0.270 4.441 4.170 0.002 0.000 0.290 82 I C -1.464 174.640 176.117 -0.022 0.000 1.318 82 I CA -1.587 59.699 61.300 -0.024 0.000 1.045 82 I CB 1.835 39.820 38.000 -0.026 0.000 1.307 82 I HN -0.293 nan 8.210 nan 0.000 0.424 83 N N 7.929 126.608 118.700 -0.036 0.000 2.514 83 N HA 0.645 5.386 4.740 0.002 0.000 0.277 83 N C -0.719 174.766 175.510 -0.043 0.000 1.126 83 N CA -0.051 52.978 53.050 -0.035 0.000 0.978 83 N CB 1.201 39.646 38.487 -0.071 0.000 1.106 83 N HN 0.602 nan 8.380 nan 0.000 0.461 84 I N -2.456 118.123 120.570 0.015 0.000 2.894 84 I HA 0.534 4.705 4.170 0.002 0.000 0.302 84 I C -1.365 174.893 176.117 0.235 0.000 1.188 84 I CA -0.961 60.366 61.300 0.045 0.000 1.014 84 I CB 1.916 39.935 38.000 0.033 0.000 1.242 84 I HN 0.012 nan 8.210 nan 0.000 0.430 85 F N 2.943 122.866 119.950 -0.044 0.000 2.375 85 F HA 0.704 5.232 4.527 0.002 0.000 0.361 85 F C 0.879 176.655 175.800 -0.040 0.000 1.117 85 F CA -1.014 56.963 58.000 -0.039 0.000 1.037 85 F CB 1.514 40.486 39.000 -0.047 0.000 1.192 85 F HN 0.730 nan 8.300 nan 0.000 0.452 86 G N 3.563 112.418 108.800 0.092 0.000 2.508 86 G HA2 0.202 4.163 3.960 0.002 0.000 0.278 86 G HA3 0.202 4.163 3.960 0.002 0.000 0.278 86 G C 0.971 175.869 174.900 -0.004 0.000 1.389 86 G CA -0.576 44.542 45.100 0.031 0.000 1.050 86 G HN 0.609 nan 8.290 nan 0.000 0.522 87 R N 0.248 120.741 120.500 -0.011 0.000 2.285 87 R HA -0.094 4.247 4.340 0.002 0.000 0.213 87 R C 2.159 178.439 176.300 -0.034 0.000 1.068 87 R CA 1.092 57.180 56.100 -0.019 0.000 1.004 87 R CB -0.070 30.222 30.300 -0.014 0.000 0.873 87 R HN 0.641 nan 8.270 nan 0.000 0.467 88 N N 0.961 119.633 118.700 -0.047 0.000 2.331 88 N HA -0.143 4.598 4.740 0.002 0.000 0.180 88 N C 1.491 176.947 175.510 -0.090 0.000 1.019 88 N CA 1.301 54.316 53.050 -0.059 0.000 0.881 88 N CB -0.154 38.298 38.487 -0.059 0.000 0.972 88 N HN 0.278 nan 8.380 nan 0.000 0.435 89 I N 0.222 120.710 120.570 -0.136 0.000 2.731 89 I HA 0.024 4.195 4.170 0.002 0.000 0.260 89 I C 2.106 178.166 176.117 -0.094 0.000 1.138 89 I CA 0.158 61.344 61.300 -0.189 0.000 1.461 89 I CB 0.039 37.766 38.000 -0.454 0.000 1.128 89 I HN -0.022 nan 8.210 nan 0.000 0.438 90 L N 0.698 121.891 121.223 -0.050 0.000 2.046 90 L HA -0.179 4.162 4.340 0.002 0.000 0.208 90 L C 2.807 179.671 176.870 -0.009 0.000 1.077 90 L CA 2.000 56.834 54.840 -0.010 0.000 0.747 90 L CB -1.264 40.793 42.059 -0.003 0.000 0.896 90 L HN 0.398 nan 8.230 nan 0.000 0.432 91 T N -1.968 112.575 114.554 -0.018 0.000 2.788 91 T HA -0.104 4.247 4.350 0.002 0.000 0.268 91 T C 1.870 176.564 174.700 -0.011 0.000 1.044 91 T CA 0.931 63.024 62.100 -0.012 0.000 1.139 91 T CB -0.379 68.481 68.868 -0.015 0.000 0.867 91 T HN 0.323 nan 8.240 nan 0.000 0.454 92 A N 0.613 123.420 122.820 -0.021 0.000 2.209 92 A HA 0.378 4.699 4.320 0.002 0.000 0.212 92 A C 2.204 179.784 177.584 -0.006 0.000 1.158 92 A CA 0.502 52.528 52.037 -0.018 0.000 0.742 92 A CB -0.671 18.309 19.000 -0.033 0.000 0.790 92 A HN 0.567 nan 8.150 nan 0.000 0.472 93 L N -2.339 118.885 121.223 0.002 0.000 2.425 93 L HA 0.259 4.601 4.340 0.002 0.000 0.215 93 L C 1.637 178.522 176.870 0.026 0.000 1.065 93 L CA 0.747 55.600 54.840 0.022 0.000 0.842 93 L CB 0.038 42.120 42.059 0.037 0.000 1.033 93 L HN 0.528 nan 8.230 nan 0.000 0.474 94 G N 0.401 109.212 108.800 0.019 0.000 2.131 94 G HA2 -0.219 3.742 3.960 0.002 0.000 0.201 94 G HA3 -0.219 3.742 3.960 0.002 0.000 0.201 94 G C 0.178 175.094 174.900 0.028 0.000 1.000 94 G CA -0.297 44.816 45.100 0.021 0.000 0.680 94 G HN 0.092 nan 8.290 nan 0.000 0.514 95 M N 0.843 120.460 119.600 0.028 0.000 2.228 95 M HA 0.532 5.013 4.480 0.002 0.000 0.326 95 M C 0.852 177.165 176.300 0.023 0.000 1.122 95 M CA 0.687 56.007 55.300 0.033 0.000 1.161 95 M CB 1.287 33.903 32.600 0.026 0.000 1.437 95 M HN 0.775 nan 8.290 nan 0.000 0.465 96 S N 1.191 116.907 115.700 0.027 0.000 2.547 96 S HA 0.584 5.055 4.470 0.002 0.000 0.270 96 S C -1.105 173.506 174.600 0.018 0.000 1.150 96 S CA -1.159 57.052 58.200 0.018 0.000 0.850 96 S CB 1.096 64.307 63.200 0.019 0.000 1.118 96 S HN 0.659 nan 8.310 nan 0.000 0.461 97 L N 2.555 123.783 121.223 0.007 0.000 2.290 97 L HA 0.465 4.806 4.340 0.002 0.000 0.284 97 L C 0.095 176.970 176.870 0.008 0.000 1.078 97 L CA -0.346 54.496 54.840 0.004 0.000 0.815 97 L CB 0.674 42.728 42.059 -0.008 0.000 1.162 97 L HN 0.699 nan 8.230 nan 0.000 0.435 98 N N 4.156 122.863 118.700 0.012 0.000 2.384 98 N HA 0.600 5.341 4.740 0.002 0.000 0.301 98 N C -1.325 174.189 175.510 0.007 0.000 1.133 98 N CA -0.545 52.513 53.050 0.013 0.000 0.853 98 N CB 2.940 41.441 38.487 0.023 0.000 1.241 98 N HN 0.320 nan 8.380 nan 0.000 0.502 99 L N 0.000 121.228 121.223 0.008 0.000 2.949 99 L HA 0.000 4.341 4.340 0.002 0.000 0.249 99 L CA 0.000 54.843 54.840 0.005 0.000 0.813 99 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502