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 1ida_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK 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 0.000 177.328 177.300 0.046 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.743 31.700 0.072 0.000 0.726 2 Q N 1.090 120.830 119.800 -0.099 0.000 2.372 2 Q HA 0.743 5.083 4.340 0.000 0.000 0.273 2 Q C -1.693 174.213 176.000 -0.156 0.000 1.078 2 Q CA -0.621 55.188 55.803 0.011 0.000 0.806 2 Q CB 1.634 30.375 28.738 0.005 0.000 1.332 2 Q HN 0.347 nan 8.270 nan 0.000 0.435 3 F N 1.465 121.433 119.950 0.030 0.000 2.499 3 F HA 0.315 4.842 4.527 0.000 0.000 0.333 3 F C 0.421 176.248 175.800 0.044 0.000 1.138 3 F CA -0.614 57.407 58.000 0.035 0.000 0.945 3 F CB 2.023 41.041 39.000 0.031 0.000 1.181 3 F HN 0.497 nan 8.300 nan 0.000 0.435 4 S N 3.290 119.093 115.700 0.173 0.000 2.614 4 S HA 0.456 4.926 4.470 0.000 0.000 0.265 4 S C 0.207 174.925 174.600 0.196 0.000 1.303 4 S CA -0.507 57.786 58.200 0.154 0.000 1.000 4 S CB 0.829 64.099 63.200 0.117 0.000 0.935 4 S HN 0.702 nan 8.310 nan 0.000 0.551 5 L N 1.624 122.957 121.223 0.182 0.000 2.872 5 L HA 0.249 4.589 4.340 0.000 0.000 0.245 5 L C 1.550 178.522 176.870 0.171 0.000 1.211 5 L CA -0.355 54.579 54.840 0.157 0.000 1.013 5 L CB -0.181 41.941 42.059 0.104 0.000 1.326 5 L HN 0.855 nan 8.230 nan 0.000 0.525 6 W N 1.841 123.163 121.300 0.036 0.000 2.335 6 W HA -0.155 4.505 4.660 0.000 0.000 0.311 6 W C 0.652 177.185 176.519 0.023 0.000 1.213 6 W CA 1.182 58.541 57.345 0.023 0.000 1.274 6 W CB 0.340 29.810 29.460 0.017 0.000 1.148 6 W HN 0.056 nan 8.180 nan 0.000 0.498 7 K N 0.042 120.468 120.400 0.043 0.000 2.211 7 K HA 0.294 4.614 4.320 0.000 0.000 0.237 7 K C -0.009 176.580 176.600 -0.018 0.000 1.002 7 K CA -0.850 55.396 56.287 -0.068 0.000 0.885 7 K CB 1.232 33.751 32.500 0.032 0.000 1.136 7 K HN -0.260 nan 8.250 nan 0.000 0.448 8 R N 2.192 122.665 120.500 -0.044 0.000 2.522 8 R HA 0.043 4.383 4.340 0.000 0.000 0.284 8 R C -2.027 174.283 176.300 0.015 0.000 1.032 8 R CA -1.181 54.901 56.100 -0.030 0.000 1.049 8 R CB -0.165 30.104 30.300 -0.052 0.000 0.956 8 R HN 0.323 nan 8.270 nan 0.000 0.422 9 P HA 0.054 nan 4.420 nan 0.000 0.256 9 P C -0.691 176.554 177.300 -0.092 0.000 1.688 9 P CA 0.089 63.182 63.100 -0.012 0.000 1.162 9 P CB 0.316 31.916 31.700 -0.167 0.000 1.870 10 V N 4.281 124.191 119.914 -0.007 0.000 2.435 10 V HA 0.456 4.576 4.120 0.000 0.000 0.290 10 V C 0.707 176.796 176.094 -0.008 0.000 1.030 10 V CA -0.626 61.642 62.300 -0.054 0.000 0.881 10 V CB 2.065 33.856 31.823 -0.053 0.000 0.983 10 V HN 0.378 nan 8.190 nan 0.000 0.445 11 V N 1.643 121.511 119.914 -0.077 0.000 3.160 11 V HA 0.722 4.842 4.120 0.000 0.000 0.310 11 V C -0.284 175.733 176.094 -0.127 0.000 1.181 11 V CA -0.656 61.623 62.300 -0.035 0.000 1.047 11 V CB 2.208 34.049 31.823 0.030 0.000 1.068 11 V HN 0.682 nan 8.190 nan 0.000 0.441 12 T N 2.356 116.847 114.554 -0.105 0.000 2.771 12 T HA 0.784 5.134 4.350 0.000 0.000 0.291 12 T C 0.036 174.605 174.700 -0.218 0.000 0.954 12 T CA 0.412 62.386 62.100 -0.210 0.000 1.045 12 T CB 0.934 69.677 68.868 -0.208 0.000 0.917 12 T HN 1.400 nan 8.240 nan 0.000 0.484 13 A N 3.227 125.859 122.820 -0.312 0.000 2.380 13 A HA 0.789 5.109 4.320 0.000 0.000 0.315 13 A C -1.625 175.796 177.584 -0.271 0.000 1.101 13 A CA -0.803 51.149 52.037 -0.141 0.000 0.771 13 A CB 1.023 19.978 19.000 -0.075 0.000 1.287 13 A HN 0.793 nan 8.150 nan 0.000 0.436 14 Y N 0.911 121.251 120.300 0.067 0.000 2.328 14 Y HA 0.533 5.083 4.550 0.000 0.000 0.336 14 Y C -0.054 175.888 175.900 0.070 0.000 0.960 14 Y CA -0.436 57.693 58.100 0.048 0.000 1.134 14 Y CB 1.553 40.033 38.460 0.033 0.000 1.166 14 Y HN 0.435 nan 8.280 nan 0.000 0.464 15 I N 4.324 124.988 120.570 0.158 0.000 2.359 15 I HA 0.206 4.376 4.170 0.000 0.000 0.284 15 I C -0.349 175.810 176.117 0.070 0.000 1.018 15 I CA -0.612 60.756 61.300 0.114 0.000 1.173 15 I CB 1.142 39.197 38.000 0.092 0.000 1.326 15 I HN 0.678 nan 8.210 nan 0.000 0.462 16 E N 4.879 125.115 120.200 0.061 0.000 2.297 16 E HA -0.261 4.089 4.350 0.000 0.000 0.228 16 E C 1.092 177.725 176.600 0.055 0.000 1.213 16 E CA 0.944 57.366 56.400 0.038 0.000 0.712 16 E CB -1.413 28.287 29.700 0.000 0.000 1.202 16 E HN 1.208 nan 8.360 nan 0.000 0.376 17 G N -0.229 108.629 108.800 0.096 0.000 2.234 17 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 17 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 17 G C 0.185 175.196 174.900 0.185 0.000 0.987 17 G CA 0.714 45.881 45.100 0.112 0.000 0.625 17 G HN 0.392 nan 8.290 nan 0.000 0.532 18 Q N 1.841 121.727 119.800 0.143 0.000 2.322 18 Q HA 0.477 4.817 4.340 0.000 0.000 0.256 18 Q C -2.485 173.543 176.000 0.048 0.000 0.960 18 Q CA -1.975 53.888 55.803 0.099 0.000 0.934 18 Q CB 1.757 30.513 28.738 0.030 0.000 1.200 18 Q HN 0.283 nan 8.270 nan 0.000 0.435 19 P HA 0.065 nan 4.420 nan 0.000 0.275 19 P C -0.817 176.338 177.300 -0.242 0.000 1.227 19 P CA -0.174 62.700 63.100 -0.378 0.000 0.781 19 P CB 0.976 32.428 31.700 -0.414 0.000 0.906 20 V N -0.399 119.342 119.914 -0.288 0.000 3.049 20 V HA 0.529 4.650 4.120 0.000 0.000 0.309 20 V C -0.480 175.461 176.094 -0.255 0.000 1.148 20 V CA -1.031 61.142 62.300 -0.210 0.000 0.990 20 V CB 2.536 34.260 31.823 -0.164 0.000 1.039 20 V HN 0.273 nan 8.190 nan 0.000 0.430 21 E N 2.165 122.241 120.200 -0.207 0.000 2.197 21 E HA 0.609 4.959 4.350 0.000 0.000 0.281 21 E C -0.432 176.011 176.600 -0.262 0.000 0.995 21 E CA -0.276 55.995 56.400 -0.215 0.000 0.808 21 E CB 2.162 31.773 29.700 -0.147 0.000 1.093 21 E HN 1.004 nan 8.360 nan 0.000 0.394 22 V N 0.376 120.079 119.914 -0.352 0.000 2.914 22 V HA 0.507 4.627 4.120 0.000 0.000 0.314 22 V C -0.513 175.393 176.094 -0.312 0.000 1.084 22 V CA -1.284 60.752 62.300 -0.441 0.000 0.963 22 V CB 1.855 33.084 31.823 -0.990 0.000 1.025 22 V HN 0.448 nan 8.190 nan 0.000 0.432 23 L N 4.039 125.125 121.223 -0.228 0.000 2.290 23 L HA 0.520 4.860 4.340 0.000 0.000 0.284 23 L C -0.256 176.540 176.870 -0.124 0.000 1.078 23 L CA -0.138 54.612 54.840 -0.150 0.000 0.815 23 L CB 0.634 42.634 42.059 -0.098 0.000 1.162 23 L HN 0.708 nan 8.230 nan 0.000 0.435 24 L N 5.244 126.380 121.223 -0.145 0.000 2.342 24 L HA 0.298 4.638 4.340 0.000 0.000 0.285 24 L C -0.383 176.440 176.870 -0.078 0.000 1.095 24 L CA -0.091 54.681 54.840 -0.113 0.000 0.843 24 L CB 0.241 42.149 42.059 -0.252 0.000 1.201 24 L HN 0.564 nan 8.230 nan 0.000 0.445 25 D N 1.946 122.334 120.400 -0.021 0.000 2.454 25 D HA 0.111 4.751 4.640 0.000 0.000 0.247 25 D C 1.197 177.492 176.300 -0.009 0.000 1.129 25 D CA -0.380 53.609 54.000 -0.018 0.000 0.877 25 D CB 1.617 42.414 40.800 -0.005 0.000 1.082 25 D HN 0.566 nan 8.370 nan 0.000 0.537 26 T N -0.088 114.456 114.554 -0.016 0.000 3.007 26 T HA 0.019 4.369 4.350 0.000 0.000 0.270 26 T C 1.606 176.303 174.700 -0.006 0.000 1.107 26 T CA 0.709 62.804 62.100 -0.009 0.000 1.118 26 T CB 0.074 68.937 68.868 -0.009 0.000 0.889 26 T HN 0.309 nan 8.240 nan 0.000 0.506 27 G N 0.491 109.286 108.800 -0.008 0.000 3.141 27 G HA2 0.542 4.502 3.960 0.000 0.000 0.218 27 G HA3 0.542 4.502 3.960 0.000 0.000 0.218 27 G C 0.342 175.238 174.900 -0.006 0.000 1.170 27 G CA -0.003 45.092 45.100 -0.008 0.000 0.769 27 G HN 0.806 nan 8.290 nan 0.000 0.546 28 A N 0.159 122.978 122.820 -0.001 0.000 2.288 28 A HA 0.560 4.880 4.320 0.000 0.000 0.320 28 A C 0.500 178.088 177.584 0.007 0.000 1.217 28 A CA -0.490 51.549 52.037 0.004 0.000 0.840 28 A CB 1.048 20.055 19.000 0.012 0.000 1.179 28 A HN 0.015 nan 8.150 nan 0.000 0.504 29 D N 0.714 121.119 120.400 0.008 0.000 2.224 29 D HA 0.006 4.646 4.640 0.000 0.000 0.205 29 D C -0.045 176.259 176.300 0.008 0.000 0.965 29 D CA 1.468 55.473 54.000 0.009 0.000 0.852 29 D CB 0.354 41.162 40.800 0.014 0.000 0.947 29 D HN 0.608 nan 8.370 nan 0.000 0.494 30 D N -0.994 119.414 120.400 0.014 0.000 2.493 30 D HA 0.341 4.981 4.640 0.000 0.000 0.239 30 D C -0.632 175.682 176.300 0.023 0.000 1.049 30 D CA -0.450 53.559 54.000 0.015 0.000 1.008 30 D CB 1.944 42.760 40.800 0.027 0.000 1.398 30 D HN -0.295 nan 8.370 nan 0.000 0.513 31 S N 0.357 116.068 115.700 0.019 0.000 2.472 31 S HA 0.645 5.115 4.470 0.000 0.000 0.303 31 S C -0.227 174.423 174.600 0.084 0.000 1.099 31 S CA -0.683 57.551 58.200 0.057 0.000 1.077 31 S CB 1.120 64.296 63.200 -0.040 0.000 1.031 31 S HN 0.377 nan 8.310 nan 0.000 0.487 32 I N 3.210 123.849 120.570 0.116 0.000 2.569 32 I HA 0.640 4.810 4.170 0.000 0.000 0.290 32 I C -1.685 174.486 176.117 0.090 0.000 1.088 32 I CA -0.638 60.715 61.300 0.089 0.000 1.047 32 I CB 1.322 39.356 38.000 0.057 0.000 1.237 32 I HN 0.388 nan 8.210 nan 0.000 0.421 33 V N 6.528 126.487 119.914 0.075 0.000 2.876 33 V HA 0.842 4.962 4.120 0.000 0.000 0.312 33 V C -0.024 176.078 176.094 0.013 0.000 1.085 33 V CA -0.441 61.887 62.300 0.046 0.000 0.945 33 V CB 1.765 33.633 31.823 0.075 0.000 1.017 33 V HN 0.856 nan 8.190 nan 0.000 0.428 34 A N 2.013 124.827 122.820 -0.010 0.000 2.322 34 A HA 0.822 5.142 4.320 0.000 0.000 0.327 34 A C 1.016 178.583 177.584 -0.028 0.000 1.134 34 A CA -0.002 52.024 52.037 -0.017 0.000 0.831 34 A CB 1.188 20.177 19.000 -0.019 0.000 1.288 34 A HN 2.220 nan 8.150 nan 0.000 0.472 35 G N -0.882 107.901 108.800 -0.028 0.000 2.155 35 G HA2 -0.176 3.784 3.960 0.000 0.000 0.257 35 G HA3 -0.176 3.784 3.960 0.000 0.000 0.257 35 G C 0.091 174.969 174.900 -0.035 0.000 0.983 35 G CA 0.789 45.871 45.100 -0.030 0.000 0.676 35 G HN 1.877 nan 8.290 nan 0.000 0.528 36 I N -3.634 116.910 120.570 -0.044 0.000 2.603 36 I HA 0.867 5.037 4.170 0.000 0.000 0.300 36 I C -0.479 175.590 176.117 -0.080 0.000 1.017 36 I CA -1.428 59.836 61.300 -0.059 0.000 1.098 36 I CB 2.177 40.137 38.000 -0.066 0.000 1.279 36 I HN -0.114 nan 8.210 nan 0.000 0.437 37 E N 4.985 125.136 120.200 -0.082 0.000 2.145 37 E HA 0.400 4.750 4.350 0.000 0.000 0.270 37 E C -0.418 176.094 176.600 -0.148 0.000 0.906 37 E CA -0.388 55.963 56.400 -0.081 0.000 0.761 37 E CB 1.984 31.666 29.700 -0.030 0.000 1.116 37 E HN 0.835 nan 8.360 nan 0.000 0.408 38 L N 2.813 123.874 121.223 -0.271 0.000 2.693 38 L HA 0.317 4.657 4.340 0.000 0.000 0.235 38 L C 1.060 177.849 176.870 -0.134 0.000 1.127 38 L CA 0.411 54.962 54.840 -0.483 0.000 0.914 38 L CB 0.247 41.549 42.059 -1.262 0.000 1.193 38 L HN 0.772 nan 8.230 nan 0.000 0.502 39 G N 0.731 109.588 108.800 0.094 0.000 2.549 39 G HA2 -0.238 3.722 3.960 0.000 0.000 0.404 39 G HA3 -0.238 3.722 3.960 0.000 0.000 0.404 39 G C 0.037 175.195 174.900 0.430 0.000 1.292 39 G CA -0.053 45.184 45.100 0.227 0.000 0.935 39 G HN 0.196 nan 8.290 nan 0.000 0.512 40 N N -0.110 118.779 118.700 0.314 0.000 2.422 40 N HA -0.015 4.725 4.740 0.000 0.000 0.181 40 N C 0.538 176.128 175.510 0.133 0.000 1.080 40 N CA 0.326 53.531 53.050 0.259 0.000 0.893 40 N CB 0.308 38.862 38.487 0.112 0.000 0.973 40 N HN 0.349 nan 8.380 nan 0.000 0.456 41 N N 0.902 119.721 118.700 0.198 0.000 3.034 41 N HA 0.113 4.853 4.740 0.000 0.000 0.265 41 N C -1.251 174.210 175.510 -0.081 0.000 1.166 41 N CA -0.397 52.667 53.050 0.024 0.000 1.081 41 N CB -0.108 38.434 38.487 0.091 0.000 1.378 41 N HN 0.310 nan 8.380 nan 0.000 0.520 42 Y N -2.008 118.117 120.300 -0.291 0.000 2.669 42 Y HA 0.775 5.325 4.550 -0.000 0.000 0.335 42 Y C -0.666 175.067 175.900 -0.278 0.000 1.116 42 Y CA -1.477 56.311 58.100 -0.520 0.000 1.081 42 Y CB 0.805 38.653 38.460 -1.020 0.000 1.297 42 Y HN -0.075 nan 8.280 nan 0.000 0.484 43 S N 2.223 117.900 115.700 -0.038 0.000 2.482 43 S HA 0.548 5.018 4.470 0.000 0.000 0.303 43 S C -3.084 171.598 174.600 0.137 0.000 1.091 43 S CA -1.550 56.641 58.200 -0.014 0.000 1.057 43 S CB 1.559 64.739 63.200 -0.035 0.000 1.031 43 S HN 0.500 nan 8.310 nan 0.000 0.485 44 P HA 0.372 nan 4.420 nan 0.000 0.282 44 P C -0.709 176.625 177.300 0.056 0.000 1.262 44 P CA -0.337 62.842 63.100 0.130 0.000 0.773 44 P CB 0.621 32.389 31.700 0.114 0.000 0.879 45 K N 2.297 122.724 120.400 0.045 0.000 2.283 45 K HA 0.629 4.949 4.320 0.000 0.000 0.257 45 K C -0.640 175.981 176.600 0.036 0.000 1.066 45 K CA -1.026 55.280 56.287 0.031 0.000 0.891 45 K CB 1.850 34.369 32.500 0.031 0.000 1.438 45 K HN 0.315 nan 8.250 nan 0.000 0.464 46 I N 1.336 121.931 120.570 0.043 0.000 2.828 46 I HA 0.421 4.591 4.170 0.000 0.000 0.302 46 I C -1.067 175.120 176.117 0.116 0.000 1.101 46 I CA -0.858 60.486 61.300 0.074 0.000 1.031 46 I CB 2.241 40.264 38.000 0.038 0.000 1.231 46 I HN 0.229 nan 8.210 nan 0.000 0.427 47 V N 3.792 123.804 119.914 0.162 0.000 2.841 47 V HA 0.882 5.002 4.120 0.000 0.000 0.310 47 V C -0.014 176.206 176.094 0.210 0.000 1.090 47 V CA -0.243 62.155 62.300 0.164 0.000 0.930 47 V CB 2.218 34.092 31.823 0.085 0.000 1.014 47 V HN 0.930 nan 8.190 nan 0.000 0.425 48 G N 1.803 110.685 108.800 0.136 0.000 2.818 48 G HA2 0.903 4.863 3.960 0.000 0.000 0.286 48 G HA3 0.903 4.863 3.960 0.000 0.000 0.286 48 G C -0.329 174.391 174.900 -0.299 0.000 1.364 48 G CA -0.092 44.824 45.100 -0.307 0.000 0.938 48 G HN 1.330 nan 8.290 nan 0.000 0.490 49 G N -1.394 107.140 108.800 -0.444 0.000 2.529 49 G HA2 0.418 4.378 3.960 0.000 0.000 0.238 49 G HA3 0.418 4.378 3.960 0.000 0.000 0.238 49 G C -1.101 173.643 174.900 -0.259 0.000 1.207 49 G CA -0.824 44.126 45.100 -0.249 0.000 0.928 49 G HN 0.691 nan 8.290 nan 0.000 0.495 50 I N 1.717 122.191 120.570 -0.161 0.000 2.648 50 I HA 0.341 4.511 4.170 0.000 0.000 0.284 50 I C 1.553 177.583 176.117 -0.144 0.000 1.153 50 I CA 2.069 63.290 61.300 -0.131 0.000 1.426 50 I CB 1.065 39.015 38.000 -0.083 0.000 1.381 50 I HN 1.428 nan 8.210 nan 0.000 0.571 51 G N 3.508 112.232 108.800 -0.127 0.000 2.195 51 G HA2 -0.051 3.909 3.960 0.000 0.000 0.246 51 G HA3 -0.051 3.909 3.960 0.000 0.000 0.246 51 G C 0.515 175.338 174.900 -0.129 0.000 0.984 51 G CA -0.136 44.903 45.100 -0.102 0.000 0.633 51 G HN 1.560 nan 8.290 nan 0.000 0.525 52 G N -1.430 107.204 108.800 -0.278 0.000 2.297 52 G HA2 0.425 4.385 3.960 0.000 0.000 0.209 52 G HA3 0.425 4.385 3.960 0.000 0.000 0.209 52 G C -0.496 173.954 174.900 -0.751 0.000 1.267 52 G CA -0.104 44.780 45.100 -0.361 0.000 1.127 52 G HN 1.188 nan 8.290 nan 0.000 0.498 53 F N 0.443 120.392 119.950 -0.001 0.000 2.611 53 F HA 0.867 5.394 4.527 -0.000 0.000 0.324 53 F C 0.725 176.525 175.800 -0.000 0.000 1.061 53 F CA -0.578 57.422 58.000 -0.000 0.000 0.954 53 F CB 2.048 41.049 39.000 0.001 0.000 1.301 53 F HN 0.707 nan 8.300 nan 0.000 0.482 54 I N -1.269 119.417 120.570 0.194 0.000 2.894 54 I HA 0.583 4.753 4.170 0.000 0.000 0.302 54 I C -1.397 174.779 176.117 0.100 0.000 1.188 54 I CA -0.989 60.376 61.300 0.108 0.000 1.014 54 I CB 2.212 40.244 38.000 0.052 0.000 1.242 54 I HN 0.453 nan 8.210 nan 0.000 0.430 55 N N 2.179 120.918 118.700 0.065 0.000 2.518 55 N HA 0.516 5.256 4.740 0.000 0.000 0.266 55 N C -0.461 175.067 175.510 0.031 0.000 1.196 55 N CA 0.206 53.283 53.050 0.045 0.000 0.947 55 N CB 1.059 39.564 38.487 0.030 0.000 1.098 55 N HN 0.865 nan 8.380 nan 0.000 0.450 56 T N -1.583 112.986 114.554 0.026 0.000 2.865 56 T HA 0.501 4.851 4.350 0.000 0.000 0.294 56 T C -0.975 173.710 174.700 -0.025 0.000 1.119 56 T CA -1.089 61.017 62.100 0.010 0.000 1.007 56 T CB 1.518 70.406 68.868 0.035 0.000 1.225 56 T HN 0.215 nan 8.240 nan 0.000 0.515 57 K N 1.087 121.450 120.400 -0.063 0.000 2.450 57 K HA 0.383 4.703 4.320 0.000 0.000 0.257 57 K C -0.761 175.792 176.600 -0.079 0.000 0.953 57 K CA -0.565 55.608 56.287 -0.189 0.000 0.844 57 K CB 2.142 34.279 32.500 -0.604 0.000 1.103 57 K HN 0.690 nan 8.250 nan 0.000 0.429 58 E N 3.348 123.506 120.200 -0.070 0.000 2.167 58 E HA 0.151 4.501 4.350 0.000 0.000 0.284 58 E C -1.263 175.247 176.600 -0.150 0.000 1.016 58 E CA -0.517 55.870 56.400 -0.021 0.000 0.817 58 E CB 0.595 30.298 29.700 0.006 0.000 1.080 58 E HN 0.358 nan 8.360 nan 0.000 0.397 59 Y N 2.899 123.242 120.300 0.071 0.000 2.377 59 Y HA 0.342 4.892 4.550 0.000 0.000 0.339 59 Y C 0.195 176.117 175.900 0.037 0.000 1.011 59 Y CA -0.789 57.353 58.100 0.071 0.000 1.093 59 Y CB 1.515 40.011 38.460 0.060 0.000 1.201 59 Y HN 0.270 nan 8.280 nan 0.000 0.455 60 K N 2.228 122.727 120.400 0.166 0.000 2.118 60 K HA 0.297 4.617 4.320 0.000 0.000 0.254 60 K C -0.279 176.372 176.600 0.085 0.000 0.961 60 K CA -0.827 55.515 56.287 0.092 0.000 0.876 60 K CB 0.838 33.367 32.500 0.048 0.000 1.077 60 K HN 0.712 nan 8.250 nan 0.000 0.440 61 N N -0.383 118.346 118.700 0.048 0.000 2.740 61 N HA -0.159 4.581 4.740 0.000 0.000 0.248 61 N C -0.718 174.813 175.510 0.036 0.000 1.062 61 N CA 0.431 53.501 53.050 0.033 0.000 0.704 61 N CB -1.577 36.929 38.487 0.032 0.000 0.968 61 N HN 0.189 nan 8.380 nan 0.000 0.547 62 V N 0.575 120.508 119.914 0.033 0.000 2.614 62 V HA 0.068 4.188 4.120 0.000 0.000 0.291 62 V C 1.102 177.201 176.094 0.009 0.000 1.049 62 V CA -0.334 61.979 62.300 0.023 0.000 1.038 62 V CB 1.655 33.486 31.823 0.014 0.000 0.980 62 V HN 0.203 nan 8.190 nan 0.000 0.481 63 E N 4.531 124.741 120.200 0.017 0.000 2.290 63 E HA 0.443 4.793 4.350 0.000 0.000 0.277 63 E C -1.128 175.497 176.600 0.043 0.000 1.035 63 E CA -0.287 56.127 56.400 0.023 0.000 0.873 63 E CB 0.639 30.354 29.700 0.026 0.000 1.029 63 E HN 0.575 nan 8.360 nan 0.000 0.419 64 I N 3.937 124.535 120.570 0.047 0.000 2.533 64 I HA 0.234 4.404 4.170 0.000 0.000 0.290 64 I C -0.994 175.191 176.117 0.113 0.000 1.056 64 I CA -0.776 60.580 61.300 0.093 0.000 1.057 64 I CB 2.135 40.159 38.000 0.040 0.000 1.240 64 I HN 0.454 nan 8.210 nan 0.000 0.423 65 E N 4.968 125.277 120.200 0.183 0.000 2.176 65 E HA 0.731 5.081 4.350 0.000 0.000 0.267 65 E C -1.256 175.505 176.600 0.269 0.000 0.893 65 E CA -0.497 56.015 56.400 0.186 0.000 0.761 65 E CB 2.702 32.481 29.700 0.131 0.000 1.133 65 E HN 0.289 nan 8.360 nan 0.000 0.409 66 V N 4.937 124.978 119.914 0.212 0.000 2.950 66 V HA 0.216 4.336 4.120 0.000 0.000 0.295 66 V C -0.863 175.329 176.094 0.163 0.000 1.297 66 V CA -0.722 61.705 62.300 0.212 0.000 0.962 66 V CB 1.188 33.181 31.823 0.283 0.000 1.081 66 V HN 0.808 nan 8.190 nan 0.000 0.432 67 L N 4.976 126.293 121.223 0.157 0.000 3.742 67 L HA -0.190 4.150 4.340 0.000 0.000 0.431 67 L C 0.915 177.854 176.870 0.115 0.000 1.220 67 L CA 1.128 56.055 54.840 0.146 0.000 0.863 67 L CB -1.484 40.670 42.059 0.159 0.000 1.751 67 L HN 1.153 nan 8.230 nan 0.000 0.922 68 N N -0.467 118.297 118.700 0.107 0.000 2.741 68 N HA -0.193 4.547 4.740 0.000 0.000 0.250 68 N C -0.149 175.400 175.510 0.065 0.000 1.115 68 N CA 2.016 55.112 53.050 0.076 0.000 0.724 68 N CB -0.122 38.401 38.487 0.060 0.000 1.090 68 N HN 0.674 nan 8.380 nan 0.000 0.558 69 K N -0.027 120.418 120.400 0.076 0.000 2.400 69 K HA 0.458 4.778 4.320 0.000 0.000 0.246 69 K C -0.486 176.150 176.600 0.059 0.000 0.995 69 K CA -0.889 55.434 56.287 0.060 0.000 0.840 69 K CB 2.036 34.570 32.500 0.057 0.000 1.293 69 K HN 0.090 nan 8.250 nan 0.000 0.445 70 K N 1.698 122.123 120.400 0.040 0.000 2.463 70 K HA 0.464 4.785 4.320 0.000 0.000 0.255 70 K C -1.550 175.065 176.600 0.024 0.000 0.942 70 K CA -0.555 55.754 56.287 0.035 0.000 0.814 70 K CB 1.505 34.019 32.500 0.023 0.000 1.122 70 K HN 0.341 nan 8.250 nan 0.000 0.425 71 V N 3.411 123.336 119.914 0.019 0.000 3.130 71 V HA 0.565 4.685 4.120 0.000 0.000 0.310 71 V C -0.986 175.103 176.094 -0.009 0.000 1.158 71 V CA -1.014 61.286 62.300 -0.001 0.000 1.029 71 V CB 2.493 34.306 31.823 -0.017 0.000 1.057 71 V HN 0.763 nan 8.190 nan 0.000 0.436 72 R N 1.196 121.686 120.500 -0.017 0.000 2.480 72 R HA 0.861 5.201 4.340 0.000 0.000 0.306 72 R C -0.798 175.482 176.300 -0.033 0.000 0.958 72 R CA -0.356 55.734 56.100 -0.016 0.000 0.861 72 R CB 1.996 32.295 30.300 -0.002 0.000 1.171 72 R HN 0.890 nan 8.270 nan 0.000 0.445 73 A N 1.404 124.196 122.820 -0.046 0.000 2.588 73 A HA 0.580 4.900 4.320 0.000 0.000 0.290 73 A C -0.864 176.697 177.584 -0.037 0.000 1.136 73 A CA -0.655 51.345 52.037 -0.062 0.000 0.681 73 A CB 1.858 20.781 19.000 -0.129 0.000 1.282 73 A HN 0.462 nan 8.150 nan 0.000 0.421 74 T N 1.191 115.726 114.554 -0.032 0.000 2.780 74 T HA 0.549 4.899 4.350 0.000 0.000 0.294 74 T C -0.350 174.351 174.700 0.001 0.000 0.949 74 T CA 0.615 62.721 62.100 0.009 0.000 1.074 74 T CB -0.272 68.604 68.868 0.013 0.000 0.910 74 T HN 0.377 nan 8.240 nan 0.000 0.501 75 I N 3.331 123.937 120.570 0.059 0.000 2.545 75 I HA 0.422 4.592 4.170 0.000 0.000 0.292 75 I C -0.225 175.986 176.117 0.157 0.000 1.040 75 I CA -0.877 60.462 61.300 0.065 0.000 1.068 75 I CB 2.045 40.066 38.000 0.034 0.000 1.251 75 I HN 0.412 nan 8.210 nan 0.000 0.424 76 M N 4.390 124.063 119.600 0.123 0.000 2.423 76 M HA 0.418 4.898 4.480 0.000 0.000 0.335 76 M C -0.249 176.129 176.300 0.130 0.000 1.177 76 M CA -0.590 54.795 55.300 0.142 0.000 1.038 76 M CB 1.923 34.574 32.600 0.085 0.000 1.641 76 M HN 0.542 nan 8.290 nan 0.000 0.455 77 T N -0.562 114.078 114.554 0.144 0.000 2.856 77 T HA 0.927 5.277 4.350 0.000 0.000 0.283 77 T C -0.216 174.506 174.700 0.037 0.000 1.008 77 T CA -0.681 61.465 62.100 0.077 0.000 0.997 77 T CB 1.934 70.841 68.868 0.065 0.000 0.992 77 T HN 0.967 nan 8.240 nan 0.000 0.454 78 G N 0.766 109.577 108.800 0.018 0.000 2.356 78 G HA2 0.389 4.350 3.960 0.000 0.000 0.294 78 G HA3 0.389 4.350 3.960 0.000 0.000 0.294 78 G C -1.476 173.426 174.900 0.004 0.000 1.423 78 G CA -0.888 44.217 45.100 0.008 0.000 0.806 78 G HN 0.582 nan 8.290 nan 0.000 0.527 79 D N 1.387 121.788 120.400 0.002 0.000 2.767 79 D HA 0.189 4.829 4.640 0.000 0.000 0.231 79 D C 0.535 176.832 176.300 -0.005 0.000 1.105 79 D CA 0.676 54.674 54.000 -0.002 0.000 1.024 79 D CB 0.485 41.284 40.800 -0.002 0.000 1.123 79 D HN 0.308 nan 8.370 nan 0.000 0.470 80 T N 0.840 115.390 114.554 -0.006 0.000 2.856 80 T HA 0.229 4.579 4.350 0.000 0.000 0.292 80 T C -1.220 173.468 174.700 -0.020 0.000 0.980 80 T CA -1.707 60.386 62.100 -0.012 0.000 1.091 80 T CB 1.516 70.380 68.868 -0.006 0.000 0.936 80 T HN 0.009 nan 8.240 nan 0.000 0.503 81 P HA 0.214 nan 4.420 nan 0.000 0.221 81 P C 0.207 177.485 177.300 -0.036 0.000 1.150 81 P CA 0.505 63.587 63.100 -0.030 0.000 0.800 81 P CB 0.144 31.825 31.700 -0.032 0.000 0.787 82 I N -1.217 119.330 120.570 -0.039 0.000 2.769 82 I HA 0.298 4.468 4.170 0.000 0.000 0.298 82 I C -1.212 174.876 176.117 -0.049 0.000 1.128 82 I CA -1.186 60.084 61.300 -0.049 0.000 1.031 82 I CB 2.325 40.292 38.000 -0.054 0.000 1.235 82 I HN -0.302 nan 8.210 nan 0.000 0.423 83 N N 6.801 125.458 118.700 -0.072 0.000 2.514 83 N HA 0.529 5.269 4.740 0.000 0.000 0.277 83 N C -1.238 174.227 175.510 -0.075 0.000 1.126 83 N CA -0.294 52.714 53.050 -0.070 0.000 0.978 83 N CB 1.124 39.541 38.487 -0.116 0.000 1.106 83 N HN 0.370 nan 8.380 nan 0.000 0.461 84 I N 2.170 122.746 120.570 0.010 0.000 2.465 84 I HA 0.308 4.478 4.170 0.000 0.000 0.291 84 I C -0.976 175.315 176.117 0.291 0.000 1.014 84 I CA -0.627 60.711 61.300 0.063 0.000 1.093 84 I CB 1.236 39.266 38.000 0.049 0.000 1.267 84 I HN 0.344 nan 8.210 nan 0.000 0.431 85 F N 4.467 124.389 119.950 -0.047 0.000 2.308 85 F HA 0.512 5.039 4.527 -0.000 0.000 0.370 85 F C 0.872 176.646 175.800 -0.043 0.000 1.100 85 F CA -1.188 56.787 58.000 -0.042 0.000 1.108 85 F CB 0.973 39.943 39.000 -0.050 0.000 1.293 85 F HN 0.450 nan 8.300 nan 0.000 0.478 86 G N 3.165 112.031 108.800 0.109 0.000 2.508 86 G HA2 0.199 4.159 3.960 0.000 0.000 0.278 86 G HA3 0.199 4.159 3.960 0.000 0.000 0.278 86 G C 1.114 176.017 174.900 0.006 0.000 1.389 86 G CA -0.567 44.557 45.100 0.040 0.000 1.050 86 G HN 0.569 nan 8.290 nan 0.000 0.522 87 R N -0.288 120.211 120.500 -0.002 0.000 2.127 87 R HA -0.172 4.168 4.340 0.000 0.000 0.238 87 R C 2.419 178.704 176.300 -0.025 0.000 1.134 87 R CA 1.764 57.858 56.100 -0.010 0.000 0.975 87 R CB -0.478 29.819 30.300 -0.005 0.000 0.865 87 R HN 0.802 nan 8.270 nan 0.000 0.447 88 N N 0.628 119.307 118.700 -0.036 0.000 2.104 88 N HA -0.190 4.550 4.740 0.000 0.000 0.190 88 N C 1.666 177.127 175.510 -0.081 0.000 1.024 88 N CA 1.435 54.454 53.050 -0.052 0.000 0.853 88 N CB -0.252 38.204 38.487 -0.051 0.000 1.008 88 N HN 0.196 nan 8.380 nan 0.000 0.424 89 I N 0.192 120.686 120.570 -0.126 0.000 2.400 89 I HA -0.100 4.070 4.170 0.000 0.000 0.248 89 I C 2.103 178.172 176.117 -0.080 0.000 1.109 89 I CA 0.465 61.662 61.300 -0.171 0.000 1.425 89 I CB -0.181 37.578 38.000 -0.402 0.000 1.094 89 I HN 0.184 nan 8.210 nan 0.000 0.425 90 L N 0.211 121.412 121.223 -0.037 0.000 2.079 90 L HA -0.227 4.113 4.340 0.000 0.000 0.210 90 L C 2.565 179.430 176.870 -0.008 0.000 1.081 90 L CA 1.538 56.373 54.840 -0.008 0.000 0.752 90 L CB -1.208 40.850 42.059 -0.002 0.000 0.896 90 L HN 0.267 nan 8.230 nan 0.000 0.433 91 T N -0.040 114.505 114.554 -0.015 0.000 2.777 91 T HA -0.117 4.233 4.350 0.000 0.000 0.266 91 T C 2.064 176.759 174.700 -0.009 0.000 1.040 91 T CA 1.260 63.355 62.100 -0.009 0.000 1.141 91 T CB -0.205 68.657 68.868 -0.011 0.000 0.868 91 T HN 0.452 nan 8.240 nan 0.000 0.444 92 A N 1.251 124.059 122.820 -0.020 0.000 1.978 92 A HA 0.012 4.332 4.320 0.000 0.000 0.220 92 A C 2.168 179.749 177.584 -0.005 0.000 1.170 92 A CA 1.198 53.224 52.037 -0.019 0.000 0.636 92 A CB -0.760 18.218 19.000 -0.036 0.000 0.810 92 A HN 0.514 nan 8.150 nan 0.000 0.448 93 L N -1.537 119.686 121.223 0.001 0.000 2.418 93 L HA 0.175 4.515 4.340 0.000 0.000 0.218 93 L C 1.629 178.515 176.870 0.027 0.000 1.125 93 L CA 0.529 55.381 54.840 0.021 0.000 0.835 93 L CB -0.362 41.719 42.059 0.037 0.000 0.953 93 L HN 0.574 nan 8.230 nan 0.000 0.454 94 G N 0.818 109.629 108.800 0.019 0.000 2.149 94 G HA2 -0.323 3.637 3.960 0.000 0.000 0.235 94 G HA3 -0.323 3.637 3.960 0.000 0.000 0.235 94 G C 0.067 174.985 174.900 0.030 0.000 1.018 94 G CA 0.177 45.291 45.100 0.022 0.000 0.728 94 G HN 0.256 nan 8.290 nan 0.000 0.508 95 M N 1.427 121.044 119.600 0.027 0.000 2.250 95 M HA 0.588 5.068 4.480 0.000 0.000 0.344 95 M C 0.775 177.091 176.300 0.026 0.000 1.150 95 M CA 0.463 55.783 55.300 0.033 0.000 1.147 95 M CB 0.903 33.515 32.600 0.020 0.000 1.498 95 M HN 0.775 nan 8.290 nan 0.000 0.461 96 S N 4.071 119.791 115.700 0.034 0.000 2.627 96 S HA 0.655 5.125 4.470 0.000 0.000 0.283 96 S C -1.093 173.527 174.600 0.033 0.000 1.127 96 S CA -1.154 57.063 58.200 0.029 0.000 0.863 96 S CB 1.346 64.563 63.200 0.029 0.000 1.121 96 S HN 0.773 nan 8.310 nan 0.000 0.479 97 L N 2.041 123.280 121.223 0.027 0.000 2.282 97 L HA 0.570 4.910 4.340 0.000 0.000 0.288 97 L C -0.550 176.339 176.870 0.032 0.000 1.033 97 L CA -0.456 54.402 54.840 0.030 0.000 0.807 97 L CB 1.077 43.149 42.059 0.021 0.000 1.209 97 L HN 0.784 nan 8.230 nan 0.000 0.423 98 N N 3.912 122.635 118.700 0.038 0.000 2.321 98 N HA 0.643 5.383 4.740 0.000 0.000 0.290 98 N C -1.419 174.112 175.510 0.034 0.000 1.212 98 N CA -0.589 52.482 53.050 0.034 0.000 0.767 98 N CB 3.279 41.789 38.487 0.038 0.000 1.494 98 N HN 0.273 nan 8.380 nan 0.000 0.479 99 L N 0.000 121.240 121.223 0.028 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.856 54.840 0.026 0.000 0.813 99 L CB 0.000 42.073 42.059 0.023 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502