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 1ivp_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 0.000 177.312 177.300 0.021 0.000 1.155 1 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 1 P CB 0.000 31.659 31.700 -0.068 0.000 0.726 2 Q N 0.397 120.166 119.800 -0.053 0.000 2.260 2 Q HA 0.774 5.115 4.340 0.002 0.000 0.238 2 Q C -1.436 174.491 176.000 -0.122 0.000 0.948 2 Q CA -0.054 55.749 55.803 -0.001 0.000 0.895 2 Q CB 0.771 29.500 28.738 -0.015 0.000 1.218 2 Q HN 0.397 nan 8.270 nan 0.000 0.470 3 F N 0.597 120.562 119.950 0.025 0.000 2.579 3 F HA 0.363 4.891 4.527 0.001 0.000 0.325 3 F C -0.408 175.406 175.800 0.023 0.000 1.162 3 F CA -0.479 57.536 58.000 0.024 0.000 0.946 3 F CB 2.008 41.016 39.000 0.012 0.000 1.211 3 F HN 0.373 nan 8.300 nan 0.000 0.447 4 S N 3.938 119.757 115.700 0.199 0.000 2.584 4 S HA 0.422 4.893 4.470 0.002 0.000 0.273 4 S C 0.764 175.441 174.600 0.129 0.000 1.311 4 S CA -0.469 57.838 58.200 0.178 0.000 1.034 4 S CB 0.769 64.183 63.200 0.357 0.000 0.939 4 S HN 0.599 nan 8.310 nan 0.000 0.513 5 L N 1.803 122.965 121.223 -0.102 0.000 2.741 5 L HA 0.214 4.555 4.340 0.002 0.000 0.237 5 L C 0.692 177.463 176.870 -0.165 0.000 1.178 5 L CA -0.041 54.726 54.840 -0.123 0.000 0.973 5 L CB -0.129 41.838 42.059 -0.153 0.000 1.255 5 L HN 0.751 nan 8.230 nan 0.000 0.498 6 W N 1.369 122.695 121.300 0.044 0.000 2.402 6 W HA -0.079 4.580 4.660 -0.001 0.000 0.286 6 W C 1.559 178.095 176.519 0.027 0.000 1.221 6 W CA 0.741 58.103 57.345 0.028 0.000 1.257 6 W CB -0.086 29.386 29.460 0.021 0.000 1.120 6 W HN 0.014 nan 8.180 nan 0.000 0.551 7 K N 0.876 121.419 120.400 0.239 0.000 2.281 7 K HA 0.574 4.895 4.320 0.002 0.000 0.242 7 K C -0.409 176.255 176.600 0.108 0.000 0.971 7 K CA -1.103 55.275 56.287 0.152 0.000 0.834 7 K CB 0.517 33.103 32.500 0.144 0.000 1.181 7 K HN -0.034 nan 8.250 nan 0.000 0.435 8 R N 2.292 122.836 120.500 0.072 0.000 2.449 8 R HA 0.122 4.463 4.340 0.002 0.000 0.296 8 R C -1.771 174.565 176.300 0.060 0.000 1.047 8 R CA -1.384 54.739 56.100 0.038 0.000 1.018 8 R CB 0.592 30.901 30.300 0.016 0.000 0.962 8 R HN 0.502 nan 8.270 nan 0.000 0.428 9 P HA -0.013 nan 4.420 nan 0.000 0.237 9 P C -0.500 176.757 177.300 -0.072 0.000 1.701 9 P CA 0.178 63.279 63.100 0.002 0.000 0.955 9 P CB -0.003 31.522 31.700 -0.292 0.000 1.937 10 V N 1.513 121.441 119.914 0.023 0.000 2.488 10 V HA 0.154 4.275 4.120 0.002 0.000 0.277 10 V C 0.717 176.836 176.094 0.041 0.000 1.046 10 V CA -0.047 62.245 62.300 -0.014 0.000 0.986 10 V CB 1.636 33.452 31.823 -0.012 0.000 0.989 10 V HN 0.066 nan 8.190 nan 0.000 0.475 11 V N 4.420 124.325 119.914 -0.014 0.000 3.126 11 V HA 0.631 4.752 4.120 0.002 0.000 0.314 11 V C -0.017 176.021 176.094 -0.093 0.000 1.138 11 V CA -0.515 61.798 62.300 0.022 0.000 1.034 11 V CB 3.204 35.072 31.823 0.074 0.000 1.075 11 V HN 0.939 nan 8.190 nan 0.000 0.442 12 T N 1.897 116.391 114.554 -0.100 0.000 2.767 12 T HA 0.850 5.201 4.350 0.002 0.000 0.284 12 T C -0.307 174.248 174.700 -0.242 0.000 0.973 12 T CA -0.286 61.700 62.100 -0.190 0.000 0.996 12 T CB 1.451 70.209 68.868 -0.184 0.000 0.927 12 T HN 1.027 nan 8.240 nan 0.000 0.456 13 A N 2.342 124.983 122.820 -0.299 0.000 2.386 13 A HA 0.751 5.072 4.320 0.002 0.000 0.308 13 A C -1.508 175.916 177.584 -0.268 0.000 1.128 13 A CA -1.014 50.884 52.037 -0.231 0.000 0.789 13 A CB 0.989 19.871 19.000 -0.197 0.000 1.325 13 A HN 0.823 nan 8.150 nan 0.000 0.437 14 Y N 0.879 121.189 120.300 0.017 0.000 2.491 14 Y HA 0.403 4.954 4.550 0.002 0.000 0.334 14 Y C 0.033 175.958 175.900 0.041 0.000 0.969 14 Y CA -0.231 57.880 58.100 0.019 0.000 1.241 14 Y CB 1.024 39.496 38.460 0.020 0.000 1.105 14 Y HN 0.417 nan 8.280 nan 0.000 0.503 15 I N 3.991 124.657 120.570 0.160 0.000 2.241 15 I HA 0.083 4.254 4.170 0.002 0.000 0.294 15 I C -0.034 176.141 176.117 0.096 0.000 1.145 15 I CA -0.026 61.353 61.300 0.132 0.000 1.261 15 I CB -0.017 38.051 38.000 0.114 0.000 1.475 15 I HN 0.668 nan 8.210 nan 0.000 0.533 16 E N 4.689 124.948 120.200 0.099 0.000 2.414 16 E HA -0.253 4.098 4.350 0.002 0.000 0.173 16 E C 1.118 177.747 176.600 0.048 0.000 1.551 16 E CA 0.448 56.880 56.400 0.053 0.000 0.661 16 E CB -0.839 28.874 29.700 0.021 0.000 1.108 16 E HN 1.120 nan 8.360 nan 0.000 0.365 17 G N 1.491 110.325 108.800 0.056 0.000 2.435 17 G HA2 -0.410 3.551 3.960 0.002 0.000 0.245 17 G HA3 -0.410 3.551 3.960 0.002 0.000 0.245 17 G C 0.250 175.227 174.900 0.129 0.000 1.073 17 G CA 0.686 45.806 45.100 0.033 0.000 0.638 17 G HN 0.437 nan 8.290 nan 0.000 0.521 18 Q N 2.035 121.910 119.800 0.125 0.000 2.323 18 Q HA 0.413 4.754 4.340 0.002 0.000 0.257 18 Q C -2.465 173.622 176.000 0.145 0.000 1.022 18 Q CA -1.650 54.221 55.803 0.114 0.000 0.919 18 Q CB 1.209 29.977 28.738 0.049 0.000 1.220 18 Q HN 0.294 nan 8.270 nan 0.000 0.427 19 P HA 0.153 nan 4.420 nan 0.000 0.276 19 P C -0.884 176.352 177.300 -0.107 0.000 1.230 19 P CA -0.094 62.962 63.100 -0.073 0.000 0.776 19 P CB 0.965 32.620 31.700 -0.074 0.000 0.888 20 V N 0.816 120.616 119.914 -0.189 0.000 3.077 20 V HA 0.526 4.647 4.120 0.002 0.000 0.299 20 V C -0.359 175.605 176.094 -0.218 0.000 1.276 20 V CA -0.693 61.510 62.300 -0.161 0.000 0.993 20 V CB 2.127 33.883 31.823 -0.112 0.000 1.076 20 V HN 0.548 nan 8.190 nan 0.000 0.434 21 E N 2.403 122.495 120.200 -0.180 0.000 2.174 21 E HA 0.699 5.050 4.350 0.002 0.000 0.282 21 E C -0.599 175.866 176.600 -0.225 0.000 0.992 21 E CA 0.009 56.299 56.400 -0.184 0.000 0.803 21 E CB 1.735 31.362 29.700 -0.122 0.000 1.090 21 E HN 1.624 nan 8.360 nan 0.000 0.396 22 V N -0.181 119.554 119.914 -0.298 0.000 3.040 22 V HA 0.846 4.967 4.120 0.002 0.000 0.312 22 V C -0.504 175.444 176.094 -0.245 0.000 1.115 22 V CA -1.145 60.936 62.300 -0.365 0.000 0.998 22 V CB 1.707 33.020 31.823 -0.851 0.000 1.042 22 V HN 0.832 nan 8.190 nan 0.000 0.433 23 L N 3.148 124.270 121.223 -0.168 0.000 2.282 23 L HA 0.633 4.974 4.340 0.002 0.000 0.288 23 L C -0.685 176.135 176.870 -0.084 0.000 1.033 23 L CA -0.453 54.319 54.840 -0.113 0.000 0.807 23 L CB 1.229 43.244 42.059 -0.072 0.000 1.209 23 L HN 0.718 nan 8.230 nan 0.000 0.423 24 L N 5.295 126.433 121.223 -0.141 0.000 2.433 24 L HA 0.302 4.643 4.340 0.002 0.000 0.284 24 L C -0.259 176.548 176.870 -0.105 0.000 1.120 24 L CA 0.473 55.233 54.840 -0.133 0.000 0.879 24 L CB -0.233 41.626 42.059 -0.334 0.000 1.232 24 L HN 0.520 nan 8.230 nan 0.000 0.454 25 D N 1.372 121.749 120.400 -0.037 0.000 2.453 25 D HA 0.126 4.767 4.640 0.002 0.000 0.238 25 D C 1.041 177.323 176.300 -0.030 0.000 1.088 25 D CA -0.203 53.774 54.000 -0.037 0.000 0.854 25 D CB 1.359 42.150 40.800 -0.014 0.000 1.076 25 D HN 0.557 nan 8.370 nan 0.000 0.533 26 T N 0.212 114.741 114.554 -0.043 0.000 3.308 26 T HA 0.157 4.508 4.350 0.002 0.000 0.255 26 T C 1.153 175.836 174.700 -0.030 0.000 1.162 26 T CA 0.161 62.240 62.100 -0.036 0.000 1.031 26 T CB 0.015 68.859 68.868 -0.040 0.000 0.973 26 T HN 0.312 nan 8.240 nan 0.000 0.544 27 G N -0.129 108.654 108.800 -0.028 0.000 3.969 27 G HA2 0.608 4.569 3.960 0.002 0.000 0.291 27 G HA3 0.608 4.569 3.960 0.002 0.000 0.291 27 G C -0.021 174.865 174.900 -0.023 0.000 1.016 27 G CA -0.067 45.017 45.100 -0.027 0.000 0.819 27 G HN 0.731 nan 8.290 nan 0.000 0.493 28 A N 0.138 122.948 122.820 -0.018 0.000 2.330 28 A HA 0.624 4.946 4.320 0.002 0.000 0.313 28 A C 0.194 177.771 177.584 -0.012 0.000 1.124 28 A CA -0.494 51.536 52.037 -0.011 0.000 0.774 28 A CB 1.368 20.369 19.000 0.001 0.000 1.198 28 A HN -0.005 nan 8.150 nan 0.000 0.465 29 D N 0.587 120.981 120.400 -0.010 0.000 2.213 29 D HA 0.064 4.705 4.640 0.002 0.000 0.205 29 D C -0.079 176.213 176.300 -0.014 0.000 0.961 29 D CA 1.356 55.350 54.000 -0.010 0.000 0.853 29 D CB 0.338 41.135 40.800 -0.004 0.000 0.967 29 D HN 0.604 nan 8.370 nan 0.000 0.496 30 D N -0.714 119.683 120.400 -0.006 0.000 2.493 30 D HA 0.368 5.009 4.640 0.002 0.000 0.239 30 D C -0.666 175.640 176.300 0.010 0.000 1.049 30 D CA -0.524 53.473 54.000 -0.005 0.000 1.008 30 D CB 1.924 42.731 40.800 0.012 0.000 1.398 30 D HN -0.250 nan 8.370 nan 0.000 0.513 31 S N 0.307 116.012 115.700 0.008 0.000 2.437 31 S HA 0.600 5.071 4.470 0.002 0.000 0.305 31 S C 0.086 174.745 174.600 0.097 0.000 1.109 31 S CA -0.703 57.535 58.200 0.063 0.000 1.099 31 S CB 0.853 64.038 63.200 -0.024 0.000 1.004 31 S HN 0.248 nan 8.310 nan 0.000 0.475 32 I N 2.945 123.587 120.570 0.121 0.000 2.447 32 I HA 0.437 4.608 4.170 0.002 0.000 0.287 32 I C -0.992 175.186 176.117 0.102 0.000 1.023 32 I CA -0.873 60.486 61.300 0.099 0.000 1.083 32 I CB 1.780 39.818 38.000 0.064 0.000 1.245 32 I HN 0.277 nan 8.210 nan 0.000 0.434 33 V N 4.978 124.953 119.914 0.101 0.000 2.555 33 V HA 0.676 4.797 4.120 0.002 0.000 0.302 33 V C 0.503 176.625 176.094 0.047 0.000 1.038 33 V CA -0.509 61.833 62.300 0.071 0.000 0.887 33 V CB 1.759 33.640 31.823 0.097 0.000 0.991 33 V HN 0.871 nan 8.190 nan 0.000 0.434 34 A N 2.814 125.648 122.820 0.023 0.000 2.250 34 A HA 0.674 4.995 4.320 0.002 0.000 0.283 34 A C 1.282 178.871 177.584 0.008 0.000 1.206 34 A CA 0.055 52.101 52.037 0.016 0.000 0.840 34 A CB -0.304 18.698 19.000 0.005 0.000 1.220 34 A HN 1.823 nan 8.150 nan 0.000 0.505 35 G N -0.095 108.708 108.800 0.004 0.000 2.422 35 G HA2 0.079 4.040 3.960 0.002 0.000 0.309 35 G HA3 0.079 4.040 3.960 0.002 0.000 0.309 35 G C 0.032 174.927 174.900 -0.009 0.000 0.368 35 G CA 1.446 46.545 45.100 -0.002 0.000 1.095 35 G HN 1.312 nan 8.290 nan 0.000 0.437 36 I N -2.565 117.996 120.570 -0.015 0.000 2.865 36 I HA 0.789 4.960 4.170 0.002 0.000 0.302 36 I C -0.765 175.319 176.117 -0.054 0.000 1.140 36 I CA -1.731 59.553 61.300 -0.028 0.000 1.021 36 I CB 2.552 40.534 38.000 -0.029 0.000 1.233 36 I HN 0.008 nan 8.210 nan 0.000 0.427 37 E N 3.896 124.060 120.200 -0.060 0.000 2.113 37 E HA 0.499 4.850 4.350 0.002 0.000 0.273 37 E C -0.561 175.954 176.600 -0.142 0.000 0.924 37 E CA -0.389 55.964 56.400 -0.079 0.000 0.764 37 E CB 1.425 31.104 29.700 -0.035 0.000 1.104 37 E HN 0.782 nan 8.360 nan 0.000 0.406 38 L N 3.177 124.229 121.223 -0.285 0.000 2.858 38 L HA 0.495 4.836 4.340 0.002 0.000 0.251 38 L C 1.064 177.746 176.870 -0.313 0.000 1.149 38 L CA 0.276 54.837 54.840 -0.466 0.000 0.955 38 L CB 0.050 41.481 42.059 -1.046 0.000 1.289 38 L HN 0.799 nan 8.230 nan 0.000 0.542 39 G N 0.842 109.600 108.800 -0.071 0.000 2.456 39 G HA2 -0.233 3.728 3.960 0.002 0.000 0.204 39 G HA3 -0.233 3.728 3.960 0.002 0.000 0.204 39 G C 0.079 175.199 174.900 0.366 0.000 1.193 39 G CA 0.089 45.281 45.100 0.154 0.000 1.220 39 G HN 0.048 nan 8.290 nan 0.000 0.565 40 N N 0.268 119.203 118.700 0.391 0.000 2.218 40 N HA 0.062 4.804 4.740 0.002 0.000 0.224 40 N C 0.246 175.857 175.510 0.168 0.000 1.248 40 N CA -0.111 53.152 53.050 0.354 0.000 0.875 40 N CB 0.363 38.953 38.487 0.170 0.000 1.165 40 N HN 0.321 nan 8.380 nan 0.000 0.485 41 N N 1.779 120.591 118.700 0.186 0.000 3.178 41 N HA 0.029 4.770 4.740 0.002 0.000 0.300 41 N C -0.953 174.518 175.510 -0.065 0.000 1.242 41 N CA 0.110 53.167 53.050 0.012 0.000 1.192 41 N CB -0.516 38.004 38.487 0.056 0.000 1.463 41 N HN 0.361 nan 8.380 nan 0.000 0.539 42 Y N -1.821 118.354 120.300 -0.207 0.000 2.549 42 Y HA 0.799 5.350 4.550 0.002 0.000 0.339 42 Y C -0.209 175.539 175.900 -0.252 0.000 1.053 42 Y CA -1.612 56.199 58.100 -0.483 0.000 1.105 42 Y CB 0.732 38.691 38.460 -0.835 0.000 1.258 42 Y HN 0.030 nan 8.280 nan 0.000 0.478 43 S N 2.176 117.845 115.700 -0.051 0.000 2.614 43 S HA 0.704 5.175 4.470 0.002 0.000 0.288 43 S C -3.302 171.332 174.600 0.057 0.000 1.137 43 S CA -2.108 56.084 58.200 -0.012 0.000 0.992 43 S CB 1.023 64.188 63.200 -0.058 0.000 1.026 43 S HN 0.476 nan 8.310 nan 0.000 0.486 44 P HA 0.552 nan 4.420 nan 0.000 0.280 44 P C -1.048 176.264 177.300 0.019 0.000 1.244 44 P CA -0.398 62.731 63.100 0.048 0.000 0.784 44 P CB 1.017 32.750 31.700 0.055 0.000 0.913 45 K N 2.354 122.764 120.400 0.016 0.000 2.480 45 K HA 0.622 4.943 4.320 0.002 0.000 0.258 45 K C -0.222 176.399 176.600 0.034 0.000 0.990 45 K CA -0.847 55.452 56.287 0.020 0.000 0.857 45 K CB 2.286 34.801 32.500 0.025 0.000 1.384 45 K HN 0.550 nan 8.250 nan 0.000 0.446 46 I N -1.418 119.179 120.570 0.046 0.000 2.509 46 I HA 0.659 4.830 4.170 0.002 0.000 0.293 46 I C -0.110 176.103 176.117 0.161 0.000 1.020 46 I CA -1.097 60.258 61.300 0.092 0.000 1.088 46 I CB 1.938 39.979 38.000 0.067 0.000 1.267 46 I HN 0.272 nan 8.210 nan 0.000 0.430 47 V N 2.198 122.229 119.914 0.195 0.000 2.919 47 V HA 1.031 5.152 4.120 0.002 0.000 0.316 47 V C 0.167 176.368 176.094 0.178 0.000 1.077 47 V CA -0.275 62.129 62.300 0.173 0.000 0.977 47 V CB 1.165 33.036 31.823 0.080 0.000 1.039 47 V HN 1.049 nan 8.190 nan 0.000 0.441 48 G N -0.383 108.387 108.800 -0.050 0.000 2.533 48 G HA2 0.900 4.861 3.960 0.002 0.000 0.304 48 G HA3 0.900 4.861 3.960 0.002 0.000 0.304 48 G C -0.426 174.302 174.900 -0.288 0.000 1.263 48 G CA -0.311 44.489 45.100 -0.501 0.000 0.964 48 G HN 1.527 nan 8.290 nan 0.000 0.479 49 G N -0.729 107.872 108.800 -0.332 0.000 2.570 49 G HA2 0.496 4.457 3.960 0.002 0.000 0.310 49 G HA3 0.496 4.457 3.960 0.002 0.000 0.310 49 G C 0.857 175.643 174.900 -0.189 0.000 1.266 49 G CA 0.141 45.125 45.100 -0.193 0.000 0.825 49 G HN 1.189 nan 8.290 nan 0.000 0.483 50 I N -1.156 119.342 120.570 -0.121 0.000 2.264 50 I HA 0.125 4.296 4.170 0.002 0.000 0.248 50 I C 2.191 178.255 176.117 -0.088 0.000 1.111 50 I CA 2.532 63.775 61.300 -0.095 0.000 1.382 50 I CB -0.569 37.394 38.000 -0.061 0.000 1.060 50 I HN 0.506 nan 8.210 nan 0.000 0.418 51 G N -0.604 108.147 108.800 -0.082 0.000 2.623 51 G HA2 0.488 4.449 3.960 0.002 0.000 0.214 51 G HA3 0.488 4.449 3.960 0.002 0.000 0.214 51 G C 0.806 175.670 174.900 -0.061 0.000 1.138 51 G CA 0.521 45.587 45.100 -0.056 0.000 0.794 51 G HN 0.946 nan 8.290 nan 0.000 0.535 52 G N -1.047 107.677 108.800 -0.127 0.000 2.470 52 G HA2 0.298 4.259 3.960 0.002 0.000 0.145 52 G HA3 0.298 4.259 3.960 0.002 0.000 0.145 52 G C -1.578 173.080 174.900 -0.403 0.000 1.223 52 G CA -0.924 44.078 45.100 -0.163 0.000 1.058 52 G HN 0.107 nan 8.290 nan 0.000 0.469 53 F N 0.565 120.516 119.950 0.001 0.000 2.520 53 F HA 0.826 5.355 4.527 0.003 0.000 0.322 53 F C 0.382 176.182 175.800 0.001 0.000 1.103 53 F CA -0.606 57.395 58.000 0.001 0.000 0.926 53 F CB 2.115 41.115 39.000 0.001 0.000 1.154 53 F HN 0.353 nan 8.300 nan 0.000 0.453 54 I N 2.485 123.164 120.570 0.183 0.000 2.797 54 I HA 0.356 4.527 4.170 0.002 0.000 0.307 54 I C -0.677 175.507 176.117 0.110 0.000 1.033 54 I CA -0.986 60.380 61.300 0.110 0.000 1.071 54 I CB 1.691 39.726 38.000 0.058 0.000 1.255 54 I HN 0.473 nan 8.210 nan 0.000 0.445 55 N N 2.415 121.156 118.700 0.068 0.000 2.456 55 N HA 0.479 5.220 4.740 0.002 0.000 0.288 55 N C -0.668 174.865 175.510 0.037 0.000 1.059 55 N CA -0.271 52.807 53.050 0.047 0.000 0.946 55 N CB 1.735 40.238 38.487 0.026 0.000 1.150 55 N HN 0.641 nan 8.380 nan 0.000 0.479 56 T N -2.774 111.800 114.554 0.033 0.000 2.864 56 T HA 0.637 4.988 4.350 0.002 0.000 0.289 56 T C -0.799 173.904 174.700 0.005 0.000 1.082 56 T CA -0.743 61.375 62.100 0.030 0.000 1.009 56 T CB 0.871 69.768 68.868 0.049 0.000 1.234 56 T HN 0.057 nan 8.240 nan 0.000 0.526 57 L N 1.697 122.919 121.223 -0.001 0.000 2.353 57 L HA 0.667 5.008 4.340 0.002 0.000 0.270 57 L C 0.019 176.849 176.870 -0.066 0.000 1.003 57 L CA -0.797 53.996 54.840 -0.078 0.000 0.862 57 L CB -0.072 41.904 42.059 -0.139 0.000 1.221 57 L HN 1.078 nan 8.230 nan 0.000 0.430 58 E N 1.991 122.131 120.200 -0.099 0.000 2.194 58 E HA 0.439 4.790 4.350 0.002 0.000 0.284 58 E C -1.433 175.080 176.600 -0.145 0.000 1.035 58 E CA 0.015 56.389 56.400 -0.043 0.000 0.836 58 E CB 0.725 30.415 29.700 -0.017 0.000 1.070 58 E HN 0.545 nan 8.360 nan 0.000 0.401 59 Y N 3.027 123.371 120.300 0.073 0.000 2.429 59 Y HA 0.430 4.981 4.550 0.001 0.000 0.342 59 Y C 0.246 176.168 175.900 0.037 0.000 1.004 59 Y CA -0.980 57.161 58.100 0.068 0.000 1.075 59 Y CB 1.814 40.318 38.460 0.074 0.000 1.214 59 Y HN 0.346 nan 8.280 nan 0.000 0.455 60 K N 0.049 120.555 120.400 0.177 0.000 2.211 60 K HA 0.473 4.794 4.320 0.002 0.000 0.237 60 K C 0.477 177.126 176.600 0.083 0.000 1.002 60 K CA -0.352 55.992 56.287 0.095 0.000 0.885 60 K CB 0.854 33.387 32.500 0.054 0.000 1.136 60 K HN 0.903 nan 8.250 nan 0.000 0.448 61 N N 0.058 118.786 118.700 0.046 0.000 2.712 61 N HA -0.147 4.594 4.740 0.002 0.000 0.263 61 N C -0.066 175.464 175.510 0.034 0.000 0.954 61 N CA 1.002 54.070 53.050 0.029 0.000 0.812 61 N CB -1.846 36.654 38.487 0.023 0.000 0.912 61 N HN 0.427 nan 8.380 nan 0.000 0.551 62 V N -1.890 118.047 119.914 0.038 0.000 2.881 62 V HA 0.466 4.587 4.120 0.002 0.000 0.303 62 V C 0.510 176.618 176.094 0.024 0.000 1.070 62 V CA -0.672 61.647 62.300 0.030 0.000 1.074 62 V CB 1.547 33.387 31.823 0.028 0.000 1.012 62 V HN 0.610 nan 8.190 nan 0.000 0.482 63 E N 4.294 124.510 120.200 0.027 0.000 2.283 63 E HA 0.601 4.952 4.350 0.002 0.000 0.278 63 E C -0.917 175.719 176.600 0.059 0.000 1.027 63 E CA -0.219 56.202 56.400 0.034 0.000 0.843 63 E CB 1.589 31.305 29.700 0.028 0.000 1.062 63 E HN 0.685 nan 8.360 nan 0.000 0.401 64 I N 2.020 122.634 120.570 0.072 0.000 2.619 64 I HA 0.246 4.417 4.170 0.002 0.000 0.292 64 I C -0.619 175.579 176.117 0.135 0.000 1.100 64 I CA -0.549 60.827 61.300 0.127 0.000 1.043 64 I CB 2.210 40.286 38.000 0.128 0.000 1.239 64 I HN 0.451 nan 8.210 nan 0.000 0.420 65 E N 5.786 126.096 120.200 0.183 0.000 2.218 65 E HA 0.730 5.081 4.350 0.002 0.000 0.263 65 E C -1.992 174.734 176.600 0.210 0.000 0.879 65 E CA -0.632 55.877 56.400 0.181 0.000 0.762 65 E CB 2.641 32.446 29.700 0.176 0.000 1.166 65 E HN 0.431 nan 8.360 nan 0.000 0.415 66 V N 5.987 126.007 119.914 0.177 0.000 2.969 66 V HA 0.287 4.408 4.120 0.002 0.000 0.304 66 V C -0.225 175.948 176.094 0.132 0.000 1.192 66 V CA -0.602 61.788 62.300 0.151 0.000 0.962 66 V CB 1.563 33.513 31.823 0.211 0.000 1.045 66 V HN 1.001 nan 8.190 nan 0.000 0.428 67 L N 5.043 126.334 121.223 0.114 0.000 3.737 67 L HA -0.175 4.167 4.340 0.002 0.000 0.418 67 L C 0.987 177.915 176.870 0.097 0.000 1.216 67 L CA 0.980 55.887 54.840 0.112 0.000 0.915 67 L CB -1.503 40.638 42.059 0.136 0.000 1.834 67 L HN 1.086 nan 8.230 nan 0.000 0.943 68 N N 0.163 118.925 118.700 0.104 0.000 2.725 68 N HA -0.210 4.531 4.740 0.002 0.000 0.249 68 N C 0.046 175.604 175.510 0.080 0.000 1.103 68 N CA 1.936 55.043 53.050 0.095 0.000 0.707 68 N CB -0.181 38.351 38.487 0.076 0.000 1.043 68 N HN 0.698 nan 8.380 nan 0.000 0.553 69 K N -0.073 120.379 120.400 0.088 0.000 2.395 69 K HA 0.408 4.730 4.320 0.002 0.000 0.247 69 K C -0.512 176.133 176.600 0.075 0.000 0.973 69 K CA -0.780 55.549 56.287 0.071 0.000 0.828 69 K CB 1.233 33.773 32.500 0.067 0.000 1.272 69 K HN -0.092 nan 8.250 nan 0.000 0.439 70 K N 1.365 121.799 120.400 0.056 0.000 2.166 70 K HA 0.655 4.976 4.320 0.002 0.000 0.245 70 K C -1.041 175.582 176.600 0.039 0.000 0.967 70 K CA -0.763 55.555 56.287 0.051 0.000 0.863 70 K CB 1.924 34.446 32.500 0.037 0.000 1.107 70 K HN 0.355 nan 8.250 nan 0.000 0.436 71 V N 1.127 121.063 119.914 0.036 0.000 3.234 71 V HA 0.314 4.435 4.120 0.002 0.000 0.280 71 V C -1.336 174.765 176.094 0.011 0.000 1.580 71 V CA -0.916 61.392 62.300 0.014 0.000 1.032 71 V CB 2.652 34.473 31.823 -0.004 0.000 1.203 71 V HN 0.710 nan 8.190 nan 0.000 0.459 72 R N 1.437 121.937 120.500 -0.001 0.000 2.439 72 R HA 0.869 5.210 4.340 0.002 0.000 0.310 72 R C -0.786 175.504 176.300 -0.018 0.000 0.955 72 R CA 0.094 56.193 56.100 -0.000 0.000 0.853 72 R CB 1.734 32.037 30.300 0.006 0.000 1.171 72 R HN 1.113 nan 8.270 nan 0.000 0.449 73 A N 2.165 124.969 122.820 -0.027 0.000 2.608 73 A HA 0.398 4.719 4.320 0.002 0.000 0.292 73 A C -0.875 176.689 177.584 -0.033 0.000 1.066 73 A CA -0.680 51.329 52.037 -0.047 0.000 0.676 73 A CB 1.647 20.588 19.000 -0.098 0.000 1.277 73 A HN 0.536 nan 8.150 nan 0.000 0.413 74 T N 1.959 116.499 114.554 -0.024 0.000 2.908 74 T HA 0.333 4.684 4.350 0.002 0.000 0.301 74 T C 0.015 174.721 174.700 0.010 0.000 1.019 74 T CA 0.855 62.961 62.100 0.010 0.000 1.152 74 T CB -0.450 68.424 68.868 0.009 0.000 0.966 74 T HN 0.341 nan 8.240 nan 0.000 0.540 75 I N 4.129 124.745 120.570 0.077 0.000 2.418 75 I HA 0.353 4.525 4.170 0.002 0.000 0.287 75 I C -0.158 176.072 176.117 0.188 0.000 1.008 75 I CA -0.603 60.761 61.300 0.107 0.000 1.104 75 I CB 1.780 39.839 38.000 0.099 0.000 1.264 75 I HN 0.608 nan 8.210 nan 0.000 0.438 76 M N 5.412 125.098 119.600 0.144 0.000 2.149 76 M HA 0.341 4.822 4.480 0.002 0.000 0.342 76 M C -0.300 176.092 176.300 0.154 0.000 1.068 76 M CA -0.008 55.378 55.300 0.144 0.000 0.991 76 M CB 1.297 33.948 32.600 0.085 0.000 1.596 76 M HN 0.493 nan 8.290 nan 0.000 0.439 77 T N 3.138 117.804 114.554 0.186 0.000 2.907 77 T HA 0.888 5.240 4.350 0.002 0.000 0.284 77 T C -0.017 174.733 174.700 0.082 0.000 1.004 77 T CA -0.351 61.832 62.100 0.140 0.000 1.063 77 T CB 1.471 70.445 68.868 0.177 0.000 0.992 77 T HN 0.896 nan 8.240 nan 0.000 0.483 78 G N 0.612 109.447 108.800 0.058 0.000 2.349 78 G HA2 0.264 4.225 3.960 0.002 0.000 0.294 78 G HA3 0.264 4.225 3.960 0.002 0.000 0.294 78 G C -1.572 173.343 174.900 0.027 0.000 1.380 78 G CA -0.692 44.431 45.100 0.037 0.000 0.811 78 G HN 0.559 nan 8.290 nan 0.000 0.519 79 D N 0.905 121.318 120.400 0.021 0.000 2.713 79 D HA 0.331 4.972 4.640 0.002 0.000 0.229 79 D C -0.132 176.175 176.300 0.011 0.000 1.136 79 D CA 0.370 54.378 54.000 0.014 0.000 1.010 79 D CB 0.316 41.123 40.800 0.012 0.000 1.084 79 D HN 0.305 nan 8.370 nan 0.000 0.495 80 T N 1.195 115.755 114.554 0.011 0.000 2.794 80 T HA 0.340 4.691 4.350 0.002 0.000 0.280 80 T C -1.343 173.357 174.700 -0.001 0.000 0.987 80 T CA -1.856 60.248 62.100 0.006 0.000 0.993 80 T CB 1.688 70.564 68.868 0.013 0.000 0.939 80 T HN 0.075 nan 8.240 nan 0.000 0.449 81 P HA 0.150 nan 4.420 nan 0.000 0.218 81 P C -0.052 177.240 177.300 -0.013 0.000 1.148 81 P CA 1.013 64.108 63.100 -0.009 0.000 0.822 81 P CB 0.191 31.885 31.700 -0.010 0.000 0.784 82 I N -1.182 119.380 120.570 -0.014 0.000 2.865 82 I HA 0.222 4.393 4.170 0.002 0.000 0.302 82 I C -0.581 175.523 176.117 -0.021 0.000 1.140 82 I CA -1.261 60.025 61.300 -0.024 0.000 1.021 82 I CB 2.098 40.081 38.000 -0.028 0.000 1.233 82 I HN -0.304 nan 8.210 nan 0.000 0.427 83 N N 6.120 124.795 118.700 -0.042 0.000 2.420 83 N HA 0.331 5.072 4.740 0.002 0.000 0.262 83 N C -0.568 174.919 175.510 -0.038 0.000 1.144 83 N CA -0.119 52.908 53.050 -0.040 0.000 0.952 83 N CB 0.785 39.223 38.487 -0.082 0.000 1.081 83 N HN 0.486 nan 8.380 nan 0.000 0.480 84 I N -1.674 118.920 120.570 0.039 0.000 2.392 84 I HA 0.500 4.671 4.170 0.002 0.000 0.295 84 I C -0.921 175.349 176.117 0.255 0.000 0.985 84 I CA -0.722 60.624 61.300 0.077 0.000 1.221 84 I CB 0.814 38.842 38.000 0.046 0.000 1.366 84 I HN 0.024 nan 8.210 nan 0.000 0.467 85 F N 4.792 124.717 119.950 -0.042 0.000 2.311 85 F HA 0.619 5.147 4.527 0.002 0.000 0.371 85 F C 0.864 176.637 175.800 -0.045 0.000 1.083 85 F CA -1.073 56.904 58.000 -0.039 0.000 1.113 85 F CB 1.206 40.178 39.000 -0.046 0.000 1.349 85 F HN 0.707 nan 8.300 nan 0.000 0.470 86 G N 3.215 112.050 108.800 0.058 0.000 2.535 86 G HA2 0.202 4.163 3.960 0.002 0.000 0.282 86 G HA3 0.202 4.163 3.960 0.002 0.000 0.282 86 G C 1.060 175.938 174.900 -0.036 0.000 1.350 86 G CA -0.595 44.505 45.100 0.001 0.000 1.039 86 G HN 0.587 nan 8.290 nan 0.000 0.509 87 R N 0.160 120.640 120.500 -0.033 0.000 2.159 87 R HA -0.153 4.188 4.340 0.002 0.000 0.237 87 R C 2.305 178.574 176.300 -0.052 0.000 1.131 87 R CA 1.515 57.592 56.100 -0.037 0.000 0.982 87 R CB -0.217 30.066 30.300 -0.027 0.000 0.868 87 R HN 0.674 nan 8.270 nan 0.000 0.453 88 N N 1.315 119.974 118.700 -0.068 0.000 2.166 88 N HA -0.172 4.569 4.740 0.002 0.000 0.186 88 N C 1.575 177.019 175.510 -0.110 0.000 1.019 88 N CA 1.541 54.544 53.050 -0.078 0.000 0.856 88 N CB -0.383 38.058 38.487 -0.076 0.000 0.993 88 N HN 0.326 nan 8.380 nan 0.000 0.426 89 I N -0.652 119.818 120.570 -0.167 0.000 2.731 89 I HA -0.014 4.157 4.170 0.002 0.000 0.260 89 I C 1.643 177.701 176.117 -0.098 0.000 1.138 89 I CA 0.115 61.293 61.300 -0.203 0.000 1.461 89 I CB -0.138 37.571 38.000 -0.484 0.000 1.128 89 I HN -0.049 nan 8.210 nan 0.000 0.438 90 L N 1.229 122.411 121.223 -0.067 0.000 2.127 90 L HA -0.185 4.156 4.340 0.002 0.000 0.211 90 L C 2.741 179.599 176.870 -0.020 0.000 1.089 90 L CA 2.315 57.140 54.840 -0.026 0.000 0.757 90 L CB -1.210 40.834 42.059 -0.024 0.000 0.899 90 L HN 0.408 nan 8.230 nan 0.000 0.434 91 T N -4.216 110.321 114.554 -0.029 0.000 2.942 91 T HA 0.015 4.366 4.350 0.002 0.000 0.265 91 T C 1.937 176.628 174.700 -0.015 0.000 1.062 91 T CA 0.690 62.779 62.100 -0.019 0.000 1.139 91 T CB -0.452 68.402 68.868 -0.022 0.000 0.883 91 T HN 0.233 nan 8.240 nan 0.000 0.468 92 A N 1.720 124.525 122.820 -0.025 0.000 1.898 92 A HA 0.214 4.535 4.320 0.002 0.000 0.216 92 A C 2.314 179.896 177.584 -0.004 0.000 1.181 92 A CA 0.977 53.001 52.037 -0.021 0.000 0.620 92 A CB -0.807 18.167 19.000 -0.043 0.000 0.819 92 A HN 0.518 nan 8.150 nan 0.000 0.442 93 L N -1.463 119.761 121.223 0.002 0.000 2.418 93 L HA 0.134 4.475 4.340 0.002 0.000 0.218 93 L C 1.646 178.532 176.870 0.027 0.000 1.125 93 L CA 0.614 55.469 54.840 0.025 0.000 0.835 93 L CB -0.331 41.753 42.059 0.041 0.000 0.953 93 L HN 0.614 nan 8.230 nan 0.000 0.454 94 G N 0.125 108.936 108.800 0.017 0.000 2.149 94 G HA2 -0.241 3.720 3.960 0.002 0.000 0.235 94 G HA3 -0.241 3.720 3.960 0.002 0.000 0.235 94 G C 0.297 175.211 174.900 0.024 0.000 1.018 94 G CA -0.182 44.929 45.100 0.018 0.000 0.728 94 G HN 0.106 nan 8.290 nan 0.000 0.508 95 M N 0.601 120.216 119.600 0.024 0.000 2.226 95 M HA 0.526 5.007 4.480 0.002 0.000 0.324 95 M C 0.936 177.247 176.300 0.019 0.000 1.112 95 M CA 0.684 56.002 55.300 0.029 0.000 1.176 95 M CB 1.059 33.671 32.600 0.020 0.000 1.430 95 M HN 0.889 nan 8.290 nan 0.000 0.462 96 S N 1.370 117.084 115.700 0.024 0.000 2.671 96 S HA 0.806 5.277 4.470 0.002 0.000 0.277 96 S C -1.183 173.426 174.600 0.016 0.000 1.165 96 S CA -1.104 57.105 58.200 0.016 0.000 0.822 96 S CB 1.797 65.008 63.200 0.018 0.000 1.150 96 S HN 0.644 nan 8.310 nan 0.000 0.479 97 L N 1.549 122.777 121.223 0.008 0.000 2.333 97 L HA 0.590 4.931 4.340 0.002 0.000 0.280 97 L C -0.509 176.365 176.870 0.007 0.000 1.004 97 L CA -0.538 54.305 54.840 0.005 0.000 0.820 97 L CB 1.682 43.736 42.059 -0.009 0.000 1.247 97 L HN 0.716 nan 8.230 nan 0.000 0.416 98 N N 2.687 121.395 118.700 0.012 0.000 2.269 98 N HA 0.493 5.234 4.740 0.002 0.000 0.304 98 N C -1.147 174.366 175.510 0.005 0.000 1.072 98 N CA -0.691 52.365 53.050 0.011 0.000 0.802 98 N CB 3.182 41.681 38.487 0.019 0.000 1.348 98 N HN 0.230 nan 8.380 nan 0.000 0.484 99 L N 0.000 121.224 121.223 0.002 0.000 2.949 99 L HA 0.000 4.341 4.340 0.002 0.000 0.249 99 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 99 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502