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 3mxq_1_D DATA FIRST_RESID -6 DATA SEQUENCE LYFQSNAXAK SRLLLSELLD QLSFALCIVR NDYVIVKVNE YFESRVIXXG DATA SEQUENCE ETXQGKNILE LFPESADYLK RKIDTALVIE SSSFSSXEQK PHLXXXXXXX DATA SEQUENCE XXXXXXXXXY QNLEVIPIHS EDGTIEHVCL CVYDV 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.942 176.870 0.119 0.000 1.165 -6 L CA 0.000 54.922 54.840 0.136 0.000 0.813 -6 L CB 0.000 42.102 42.059 0.072 0.000 0.961 -5 Y N -1.048 119.316 120.300 0.106 0.000 2.373 -5 Y HA 0.190 4.740 4.550 -0.000 0.000 0.293 -5 Y C 0.915 176.710 175.900 -0.175 0.000 1.129 -5 Y CA 0.636 58.675 58.100 -0.102 0.000 1.226 -5 Y CB -0.952 37.346 38.460 -0.271 0.000 1.000 -5 Y HN 0.048 nan 8.280 nan 0.000 0.549 -4 F N 0.830 120.781 119.950 0.002 0.000 2.399 -4 F HA 0.237 4.764 4.527 -0.000 0.000 0.342 -4 F C 1.733 177.535 175.800 0.002 0.000 1.106 -4 F CA -0.331 57.670 58.000 0.002 0.000 1.196 -4 F CB 1.325 40.326 39.000 0.002 0.000 1.163 -4 F HN 0.331 nan 8.300 nan 0.000 0.547 -3 Q N 1.850 121.749 119.800 0.166 0.000 2.167 -3 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 -3 Q C 2.057 178.115 176.000 0.096 0.000 0.970 -3 Q CA 1.747 57.609 55.803 0.098 0.000 0.855 -3 Q CB -0.366 28.409 28.738 0.061 0.000 0.911 -3 Q HN 0.942 nan 8.270 nan 0.000 0.438 -2 S N 1.622 117.390 115.700 0.114 0.000 2.365 -2 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 -2 S C 1.770 176.401 174.600 0.052 0.000 1.039 -2 S CA 1.753 59.992 58.200 0.064 0.000 1.033 -2 S CB -0.751 62.472 63.200 0.038 0.000 0.887 -2 S HN 0.480 nan 8.310 nan 0.000 0.447 -1 N N 1.633 120.382 118.700 0.081 0.000 2.069 -1 N HA 0.133 4.873 4.740 -0.000 0.000 0.191 -1 N C 1.130 176.673 175.510 0.055 0.000 1.031 -1 N CA 0.942 54.028 53.050 0.060 0.000 0.852 -1 N CB -0.673 37.874 38.487 0.101 0.000 1.018 -1 N HN 0.670 nan 8.380 nan 0.000 0.423 3 K N 1.511 121.921 120.400 0.017 0.000 2.015 3 K HA -0.120 4.200 4.320 -0.000 0.000 0.216 3 K C 2.049 178.658 176.600 0.015 0.000 1.052 3 K CA 2.695 58.992 56.287 0.017 0.000 0.937 3 K CB -0.510 32.002 32.500 0.021 0.000 0.719 3 K HN 0.416 nan 8.250 nan 0.000 0.446 4 S N 0.387 116.097 115.700 0.016 0.000 2.369 4 S HA -0.191 4.278 4.470 -0.000 0.000 0.225 4 S C 1.890 176.498 174.600 0.014 0.000 1.043 4 S CA 1.537 59.746 58.200 0.015 0.000 1.074 4 S CB -0.365 62.844 63.200 0.015 0.000 0.962 4 S HN 0.271 nan 8.310 nan 0.000 0.433 5 R N 0.969 121.476 120.500 0.013 0.000 2.083 5 R HA 0.015 4.355 4.340 -0.000 0.000 0.237 5 R C 2.320 178.628 176.300 0.013 0.000 1.137 5 R CA 1.056 57.164 56.100 0.013 0.000 0.951 5 R CB -1.392 28.915 30.300 0.011 0.000 0.851 5 R HN 0.426 nan 8.270 nan 0.000 0.434 6 L N 0.480 121.710 121.223 0.012 0.000 2.012 6 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 6 L C 2.545 179.423 176.870 0.013 0.000 1.073 6 L CA 1.238 56.085 54.840 0.011 0.000 0.748 6 L CB -0.541 41.524 42.059 0.010 0.000 0.891 6 L HN 0.116 nan 8.230 nan 0.000 0.431 7 L N -0.862 120.369 121.223 0.012 0.000 2.042 7 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 7 L C 2.586 179.464 176.870 0.013 0.000 1.076 7 L CA 0.924 55.771 54.840 0.012 0.000 0.749 7 L CB -0.519 41.547 42.059 0.011 0.000 0.893 7 L HN 0.282 nan 8.230 nan 0.000 0.432 8 L N -0.639 120.592 121.223 0.014 0.000 2.083 8 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 8 L C 2.714 179.594 176.870 0.017 0.000 1.083 8 L CA 1.903 56.752 54.840 0.015 0.000 0.752 8 L CB -0.566 41.502 42.059 0.015 0.000 0.899 8 L HN 0.153 nan 8.230 nan 0.000 0.433 9 S N -1.190 114.520 115.700 0.018 0.000 2.402 9 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 9 S C 2.035 176.648 174.600 0.022 0.000 1.021 9 S CA 1.468 59.680 58.200 0.021 0.000 0.974 9 S CB -0.283 62.928 63.200 0.019 0.000 0.800 9 S HN 0.661 nan 8.310 nan 0.000 0.484 10 E N -0.072 120.140 120.200 0.019 0.000 2.051 10 E HA -0.101 4.248 4.350 -0.000 0.000 0.189 10 E C 2.118 178.730 176.600 0.019 0.000 0.979 10 E CA 1.043 57.454 56.400 0.019 0.000 0.803 10 E CB -0.280 29.429 29.700 0.014 0.000 0.761 10 E HN 0.452 nan 8.360 nan 0.000 0.451 11 L N 1.333 122.567 121.223 0.017 0.000 1.990 11 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 11 L C 2.204 179.087 176.870 0.021 0.000 1.072 11 L CA 1.761 56.611 54.840 0.017 0.000 0.755 11 L CB -0.602 41.466 42.059 0.015 0.000 0.889 11 L HN 0.238 nan 8.230 nan 0.000 0.432 12 L N -0.805 120.431 121.223 0.022 0.000 2.046 12 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 12 L C 2.118 179.001 176.870 0.021 0.000 1.077 12 L CA 1.623 56.476 54.840 0.021 0.000 0.747 12 L CB -0.828 41.244 42.059 0.022 0.000 0.896 12 L HN 0.305 nan 8.230 nan 0.000 0.432 13 D N -0.961 119.458 120.400 0.031 0.000 2.219 13 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 13 D C 2.376 178.700 176.300 0.040 0.000 0.970 13 D CA 0.595 54.622 54.000 0.044 0.000 0.851 13 D CB 0.042 40.871 40.800 0.050 0.000 0.943 13 D HN 0.254 nan 8.370 nan 0.000 0.488 14 Q N -0.228 119.591 119.800 0.032 0.000 2.083 14 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 14 Q C 2.162 178.188 176.000 0.043 0.000 0.969 14 Q CA 0.750 56.572 55.803 0.032 0.000 0.838 14 Q CB 0.016 28.767 28.738 0.021 0.000 0.900 14 Q HN 0.383 nan 8.270 nan 0.000 0.436 15 L N 1.327 122.577 121.223 0.045 0.000 2.446 15 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 15 L C 1.043 177.987 176.870 0.123 0.000 1.116 15 L CA -0.143 54.749 54.840 0.087 0.000 0.844 15 L CB -0.203 41.907 42.059 0.084 0.000 0.970 15 L HN 0.024 nan 8.230 nan 0.000 0.457 16 S N 1.834 117.517 115.700 -0.029 0.000 2.931 16 S HA -0.027 4.443 4.470 -0.000 0.000 0.342 16 S C -0.317 174.061 174.600 -0.369 0.000 1.220 16 S CA -0.244 57.752 58.200 -0.339 0.000 1.045 16 S CB -0.633 62.392 63.200 -0.291 0.000 0.758 16 S HN 0.266 nan 8.310 nan 0.000 0.508 17 F N 0.081 119.547 119.950 -0.807 0.000 2.645 17 F HA 0.851 5.378 4.527 -0.000 0.000 0.310 17 F C -0.534 174.987 175.800 -0.466 0.000 1.102 17 F CA -1.246 56.414 58.000 -0.566 0.000 0.952 17 F CB 0.955 39.730 39.000 -0.376 0.000 1.326 17 F HN 0.714 nan 8.300 nan 0.000 0.456 18 A N 2.596 125.304 122.820 -0.187 0.000 2.310 18 A HA 0.775 5.094 4.320 -0.000 0.000 0.299 18 A C -1.379 176.076 177.584 -0.215 0.000 1.147 18 A CA -0.681 51.230 52.037 -0.210 0.000 0.818 18 A CB 0.981 19.614 19.000 -0.612 0.000 1.096 18 A HN 1.183 nan 8.150 nan 0.000 0.495 19 L N 3.043 124.232 121.223 -0.058 0.000 2.493 19 L HA 0.692 5.031 4.340 -0.000 0.000 0.265 19 L C -0.708 176.321 176.870 0.264 0.000 0.954 19 L CA -0.443 54.446 54.840 0.083 0.000 0.844 19 L CB 1.675 43.701 42.059 -0.055 0.000 1.302 19 L HN 1.188 nan 8.230 nan 0.000 0.405 20 C N 3.101 122.564 119.300 0.272 0.000 3.241 20 C HA 0.701 5.161 4.460 -0.000 0.000 0.312 20 C C -0.827 174.249 174.990 0.144 0.000 1.350 20 C CA -0.940 58.193 59.018 0.193 0.000 1.415 20 C CB 1.365 29.203 27.740 0.164 0.000 1.770 20 C HN 0.736 nan 8.230 nan 0.000 0.466 21 I N 2.278 122.908 120.570 0.100 0.000 2.433 21 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 21 I C -0.656 175.530 176.117 0.115 0.000 1.001 21 I CA -0.557 60.802 61.300 0.098 0.000 1.119 21 I CB 1.921 39.952 38.000 0.051 0.000 1.289 21 I HN 0.595 nan 8.210 nan 0.000 0.438 22 V N 6.249 126.247 119.914 0.140 0.000 2.448 22 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 22 V C 0.256 176.423 176.094 0.123 0.000 1.025 22 V CA -0.812 61.565 62.300 0.128 0.000 0.859 22 V CB 1.878 33.775 31.823 0.123 0.000 0.988 22 V HN 0.718 nan 8.190 nan 0.000 0.431 23 R N 3.143 123.691 120.500 0.079 0.000 2.615 23 R HA 0.184 4.524 4.340 -0.000 0.000 0.270 23 R C 1.498 177.656 176.300 -0.237 0.000 1.081 23 R CA -0.277 55.750 56.100 -0.121 0.000 1.154 23 R CB 0.529 30.785 30.300 -0.073 0.000 1.063 23 R HN 0.904 nan 8.270 nan 0.000 0.519 24 N N 1.585 120.079 118.700 -0.343 0.000 2.626 24 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 24 N C -0.565 174.659 175.510 -0.477 0.000 1.213 24 N CA 0.681 53.500 53.050 -0.386 0.000 0.914 24 N CB 0.014 38.322 38.487 -0.299 0.000 0.994 24 N HN 0.561 nan 8.380 nan 0.000 0.447 25 D N -1.687 118.507 120.400 -0.345 0.000 2.463 25 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 25 D C -0.497 175.749 176.300 -0.090 0.000 1.174 25 D CA -1.010 52.845 54.000 -0.241 0.000 0.829 25 D CB -0.735 40.017 40.800 -0.080 0.000 0.993 25 D HN 0.111 nan 8.370 nan 0.000 0.497 26 Y N -1.630 118.671 120.300 0.001 0.000 4.668 26 Y HA -0.290 4.260 4.550 -0.000 0.000 0.234 26 Y C 0.570 176.485 175.900 0.025 0.000 1.056 26 Y CA 0.548 58.661 58.100 0.021 0.000 2.025 26 Y CB -2.369 36.107 38.460 0.026 0.000 1.613 26 Y HN 0.316 nan 8.280 nan 0.000 0.653 27 V N -0.655 119.318 119.914 0.098 0.000 2.716 27 V HA 0.680 4.800 4.120 -0.000 0.000 0.304 27 V C 0.545 176.680 176.094 0.069 0.000 1.053 27 V CA -1.357 60.989 62.300 0.075 0.000 0.984 27 V CB 1.831 33.683 31.823 0.047 0.000 1.021 27 V HN 0.157 nan 8.190 nan 0.000 0.467 28 I N 4.646 125.245 120.570 0.048 0.000 2.312 28 I HA 0.264 4.433 4.170 -0.000 0.000 0.291 28 I C 1.066 177.203 176.117 0.033 0.000 1.031 28 I CA -0.413 60.910 61.300 0.038 0.000 1.293 28 I CB 1.564 39.561 38.000 -0.004 0.000 1.403 28 I HN 0.726 nan 8.210 nan 0.000 0.484 29 V N 2.132 122.077 119.914 0.051 0.000 3.354 29 V HA 0.248 4.367 4.120 -0.000 0.000 0.258 29 V C 0.624 176.723 176.094 0.009 0.000 1.159 29 V CA 0.509 62.830 62.300 0.035 0.000 1.125 29 V CB -0.521 31.334 31.823 0.053 0.000 0.774 29 V HN 0.795 nan 8.190 nan 0.000 0.464 30 K N -0.193 120.214 120.400 0.012 0.000 2.561 30 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 30 K C -2.268 174.343 176.600 0.017 0.000 0.942 30 K CA -0.382 55.908 56.287 0.006 0.000 0.818 30 K CB 3.070 35.569 32.500 -0.000 0.000 1.306 30 K HN 0.003 nan 8.250 nan 0.000 0.435 31 V N 3.486 123.406 119.914 0.010 0.000 2.888 31 V HA 0.383 4.502 4.120 -0.000 0.000 0.309 31 V C -1.010 175.110 176.094 0.044 0.000 1.114 31 V CA -0.906 61.413 62.300 0.031 0.000 0.940 31 V CB 2.020 33.824 31.823 -0.032 0.000 1.021 31 V HN 0.925 nan 8.190 nan 0.000 0.426 32 N N 3.549 122.293 118.700 0.074 0.000 2.073 32 N HA -0.007 4.733 4.740 -0.000 0.000 0.276 32 N C 1.319 176.883 175.510 0.090 0.000 1.253 32 N CA 1.249 54.339 53.050 0.068 0.000 0.815 32 N CB 1.058 39.617 38.487 0.119 0.000 1.051 32 N HN 0.948 nan 8.380 nan 0.000 0.477 33 E N 2.525 122.763 120.200 0.064 0.000 2.204 33 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 33 E C 1.649 178.311 176.600 0.103 0.000 0.990 33 E CA 1.290 57.730 56.400 0.066 0.000 0.821 33 E CB -0.828 28.899 29.700 0.046 0.000 0.750 33 E HN 0.769 nan 8.360 nan 0.000 0.477 34 Y N -1.058 119.233 120.300 -0.014 0.000 2.163 34 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 34 Y C 2.197 178.130 175.900 0.054 0.000 1.136 34 Y CA 1.909 59.994 58.100 -0.024 0.000 1.147 34 Y CB -0.212 38.175 38.460 -0.122 0.000 0.987 34 Y HN 0.329 nan 8.280 nan 0.000 0.509 35 F N 0.754 120.718 119.950 0.024 0.000 2.075 35 F HA -0.247 4.280 4.527 -0.001 0.000 0.297 35 F C 2.376 178.147 175.800 -0.049 0.000 1.113 35 F CA 1.725 59.710 58.000 -0.024 0.000 1.218 35 F CB -0.148 38.867 39.000 0.025 0.000 0.984 35 F HN 0.066 nan 8.300 nan 0.000 0.472 36 E N -0.430 119.896 120.200 0.209 0.000 2.209 36 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 36 E C 1.965 178.589 176.600 0.039 0.000 0.993 36 E CA 1.435 57.876 56.400 0.069 0.000 0.819 36 E CB -0.131 29.581 29.700 0.021 0.000 0.745 36 E HN 0.392 nan 8.360 nan 0.000 0.477 37 S N -0.474 115.229 115.700 0.005 0.000 2.548 37 S HA 0.124 4.594 4.470 -0.000 0.000 0.215 37 S C 1.347 175.896 174.600 -0.085 0.000 0.976 37 S CA -0.272 57.904 58.200 -0.041 0.000 0.908 37 S CB 0.411 63.581 63.200 -0.051 0.000 0.781 37 S HN 0.077 nan 8.310 nan 0.000 0.519 38 R N 0.278 120.717 120.500 -0.101 0.000 2.549 38 R HA 0.489 4.829 4.340 -0.000 0.000 0.344 38 R C -0.045 176.246 176.300 -0.016 0.000 0.979 38 R CA 0.506 56.520 56.100 -0.143 0.000 1.140 38 R CB 0.555 30.619 30.300 -0.394 0.000 1.377 38 R HN 0.423 nan 8.270 nan 0.000 0.541 39 V N 0.650 120.629 119.914 0.108 0.000 2.686 39 V HA 0.714 4.833 4.120 -0.000 0.000 0.306 39 V C 0.879 177.091 176.094 0.196 0.000 1.065 39 V CA -0.737 61.700 62.300 0.227 0.000 0.894 39 V CB 1.299 33.414 31.823 0.488 0.000 1.004 39 V HN 0.219 nan 8.190 nan 0.000 0.424 44 E N -0.142 120.025 120.200 -0.055 0.000 2.035 44 E HA 0.193 4.543 4.350 -0.000 0.000 0.204 44 E C 1.594 178.168 176.600 -0.044 0.000 1.025 44 E CA 2.720 59.094 56.400 -0.043 0.000 0.835 44 E CB -0.765 28.913 29.700 -0.037 0.000 0.764 44 E HN 1.317 nan 8.360 nan 0.000 0.457 48 G N 3.308 112.097 108.800 -0.018 0.000 2.289 48 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.280 48 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.280 48 G C -0.451 174.442 174.900 -0.011 0.000 1.089 48 G CA 0.843 45.938 45.100 -0.008 0.000 0.939 48 G HN 0.933 nan 8.290 nan 0.000 0.499 49 K N -1.868 118.525 120.400 -0.012 0.000 2.580 49 K HA 0.529 4.849 4.320 -0.000 0.000 0.288 49 K C -1.081 175.521 176.600 0.004 0.000 1.041 49 K CA -1.260 55.020 56.287 -0.013 0.000 0.855 49 K CB 0.483 32.961 32.500 -0.037 0.000 1.543 49 K HN 0.043 nan 8.250 nan 0.000 0.388 50 N N 1.198 119.901 118.700 0.005 0.000 2.444 50 N HA 0.195 4.934 4.740 -0.000 0.000 0.271 50 N C 0.818 176.346 175.510 0.030 0.000 1.069 50 N CA -0.386 52.687 53.050 0.038 0.000 0.965 50 N CB 0.551 39.058 38.487 0.032 0.000 1.092 50 N HN 0.678 nan 8.380 nan 0.000 0.476 51 I N 3.153 123.779 120.570 0.093 0.000 2.252 51 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 51 I C 1.824 178.040 176.117 0.164 0.000 1.102 51 I CA 0.846 62.242 61.300 0.159 0.000 1.385 51 I CB -0.118 38.007 38.000 0.210 0.000 1.064 51 I HN 0.488 nan 8.210 nan 0.000 0.414 52 L N 0.631 121.899 121.223 0.076 0.000 2.083 52 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 52 L C 2.360 179.236 176.870 0.009 0.000 1.083 52 L CA 1.509 56.361 54.840 0.019 0.000 0.752 52 L CB -0.656 41.334 42.059 -0.115 0.000 0.899 52 L HN 0.256 nan 8.230 nan 0.000 0.433 53 E N -0.049 120.141 120.200 -0.017 0.000 2.285 53 E HA -0.082 4.267 4.350 -0.000 0.000 0.194 53 E C 2.284 178.817 176.600 -0.111 0.000 0.997 53 E CA 0.474 56.844 56.400 -0.049 0.000 0.845 53 E CB 0.103 29.776 29.700 -0.045 0.000 0.782 53 E HN 0.469 nan 8.360 nan 0.000 0.491 54 L N -0.575 120.545 121.223 -0.171 0.000 2.341 54 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 54 L C 0.319 176.758 176.870 -0.719 0.000 1.115 54 L CA 0.620 55.180 54.840 -0.468 0.000 0.820 54 L CB 0.361 42.058 42.059 -0.604 0.000 0.944 54 L HN 0.069 nan 8.230 nan 0.000 0.452 55 F N -1.683 118.264 119.950 -0.004 0.000 2.566 55 F HA 0.297 4.824 4.527 -0.000 0.000 0.347 55 F C -1.808 173.992 175.800 -0.001 0.000 1.515 55 F CA -1.349 56.655 58.000 0.006 0.000 1.103 55 F CB 0.265 39.282 39.000 0.028 0.000 1.385 55 F HN -0.169 nan 8.300 nan 0.000 0.560 56 P HA -0.166 nan 4.420 nan 0.000 0.221 56 P C 1.223 178.563 177.300 0.066 0.000 1.145 56 P CA 1.261 64.393 63.100 0.054 0.000 0.795 56 P CB 0.301 32.009 31.700 0.013 0.000 0.775 57 E N -0.950 119.301 120.200 0.086 0.000 2.331 57 E HA -0.057 4.293 4.350 -0.000 0.000 0.199 57 E C 0.793 177.433 176.600 0.067 0.000 1.008 57 E CA 1.060 57.502 56.400 0.070 0.000 0.843 57 E CB -0.541 29.204 29.700 0.076 0.000 0.761 57 E HN 0.159 nan 8.360 nan 0.000 0.507 58 S N -1.471 114.281 115.700 0.087 0.000 3.082 58 S HA 0.386 4.856 4.470 -0.000 0.000 0.253 58 S C 1.091 175.752 174.600 0.100 0.000 0.961 58 S CA 0.102 58.347 58.200 0.075 0.000 1.129 58 S CB 1.070 64.267 63.200 -0.004 0.000 1.083 58 S HN 0.289 nan 8.310 nan 0.000 0.605 59 A N 1.844 124.713 122.820 0.081 0.000 1.930 59 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 59 A C 1.667 179.263 177.584 0.020 0.000 1.175 59 A CA 1.701 53.764 52.037 0.043 0.000 0.627 59 A CB -0.404 18.602 19.000 0.009 0.000 0.815 59 A HN 0.352 nan 8.150 nan 0.000 0.443 60 D N -1.436 118.986 120.400 0.037 0.000 2.078 60 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 60 D C 1.694 178.030 176.300 0.059 0.000 0.990 60 D CA 1.557 55.572 54.000 0.025 0.000 0.827 60 D CB -0.547 40.268 40.800 0.025 0.000 0.975 60 D HN 0.511 nan 8.370 nan 0.000 0.451 61 Y N 0.995 121.284 120.300 -0.018 0.000 2.165 61 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 61 Y C 2.128 178.023 175.900 -0.009 0.000 1.155 61 Y CA 1.227 59.317 58.100 -0.017 0.000 1.164 61 Y CB -0.312 38.134 38.460 -0.024 0.000 0.978 61 Y HN -0.036 nan 8.280 nan 0.000 0.513 62 L N -0.403 120.963 121.223 0.238 0.000 2.044 62 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 62 L C 2.581 179.520 176.870 0.115 0.000 1.075 62 L CA 1.520 56.464 54.840 0.173 0.000 0.747 62 L CB -0.622 41.509 42.059 0.120 0.000 0.903 62 L HN 0.057 nan 8.230 nan 0.000 0.435 63 K N 0.471 120.887 120.400 0.027 0.000 2.059 63 K HA -0.292 4.027 4.320 -0.000 0.000 0.212 63 K C 2.321 178.968 176.600 0.079 0.000 1.050 63 K CA 1.912 58.192 56.287 -0.012 0.000 0.927 63 K CB -0.087 32.329 32.500 -0.140 0.000 0.714 63 K HN 0.096 nan 8.250 nan 0.000 0.447 64 R N 0.522 121.040 120.500 0.029 0.000 2.080 64 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 64 R C 2.175 178.492 176.300 0.029 0.000 1.137 64 R CA 1.662 57.765 56.100 0.004 0.000 0.943 64 R CB 0.002 30.255 30.300 -0.078 0.000 0.846 64 R HN 0.016 nan 8.270 nan 0.000 0.431 65 K N 0.420 120.849 120.400 0.048 0.000 2.147 65 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 65 K C 2.042 178.702 176.600 0.099 0.000 1.049 65 K CA 1.307 57.641 56.287 0.078 0.000 0.936 65 K CB -0.207 32.380 32.500 0.146 0.000 0.722 65 K HN 0.347 nan 8.250 nan 0.000 0.446 66 I N 0.882 121.532 120.570 0.134 0.000 2.193 66 I HA -0.236 3.933 4.170 -0.000 0.000 0.240 66 I C 1.671 177.856 176.117 0.113 0.000 1.084 66 I CA 1.100 62.488 61.300 0.146 0.000 1.365 66 I CB -0.308 37.838 38.000 0.244 0.000 1.064 66 I HN 0.005 nan 8.210 nan 0.000 0.410 67 D N 0.701 121.186 120.400 0.141 0.000 2.133 67 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 67 D C 2.182 178.513 176.300 0.051 0.000 0.997 67 D CA 1.664 55.723 54.000 0.097 0.000 0.840 67 D CB -0.468 40.397 40.800 0.108 0.000 0.947 67 D HN 0.242 nan 8.370 nan 0.000 0.452 68 T N 0.336 114.918 114.554 0.046 0.000 2.652 68 T HA -0.197 4.152 4.350 -0.000 0.000 0.267 68 T C 1.976 176.695 174.700 0.032 0.000 1.039 68 T CA 1.864 63.983 62.100 0.032 0.000 1.153 68 T CB -0.493 68.391 68.868 0.027 0.000 0.863 68 T HN 0.238 nan 8.240 nan 0.000 0.428 69 A N 1.890 124.733 122.820 0.039 0.000 1.865 69 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 69 A C 2.245 179.832 177.584 0.005 0.000 1.191 69 A CA 2.032 54.087 52.037 0.030 0.000 0.623 69 A CB -0.865 18.159 19.000 0.039 0.000 0.826 69 A HN 0.575 nan 8.150 nan 0.000 0.444 70 L N -2.114 119.105 121.223 -0.007 0.000 2.291 70 L HA 0.093 4.433 4.340 -0.000 0.000 0.214 70 L C 2.036 178.895 176.870 -0.018 0.000 1.120 70 L CA 1.231 56.051 54.840 -0.034 0.000 0.799 70 L CB -1.009 41.014 42.059 -0.059 0.000 0.925 70 L HN 0.093 nan 8.230 nan 0.000 0.446 71 V N -0.493 119.421 119.914 0.001 0.000 2.426 71 V HA 0.005 4.124 4.120 -0.000 0.000 0.242 71 V C 2.206 178.310 176.094 0.017 0.000 1.036 71 V CA 1.191 63.495 62.300 0.008 0.000 1.044 71 V CB 0.405 32.235 31.823 0.012 0.000 0.688 71 V HN 0.393 nan 8.190 nan 0.000 0.462 72 I N 0.832 121.415 120.570 0.021 0.000 2.761 72 I HA 0.017 4.187 4.170 -0.000 0.000 0.261 72 I C 1.055 177.196 176.117 0.040 0.000 1.198 72 I CA 0.966 62.283 61.300 0.029 0.000 1.482 72 I CB -0.491 37.526 38.000 0.029 0.000 1.100 72 I HN 0.593 nan 8.210 nan 0.000 0.445 73 E N 0.322 120.542 120.200 0.034 0.000 2.340 73 E HA -0.169 4.180 4.350 -0.000 0.000 0.240 73 E C -0.166 176.478 176.600 0.074 0.000 1.154 73 E CA 0.408 56.834 56.400 0.044 0.000 0.717 73 E CB -2.033 27.724 29.700 0.096 0.000 1.250 73 E HN 0.423 nan 8.360 nan 0.000 0.386 74 S N -0.556 115.178 115.700 0.056 0.000 2.607 74 S HA 0.464 4.933 4.470 -0.000 0.000 0.273 74 S C -0.253 174.386 174.600 0.066 0.000 1.148 74 S CA -0.856 57.385 58.200 0.068 0.000 0.833 74 S CB 2.122 65.359 63.200 0.061 0.000 1.130 74 S HN 0.147 nan 8.310 nan 0.000 0.470 75 S N 2.160 117.905 115.700 0.075 0.000 2.568 75 S HA 0.419 4.889 4.470 -0.000 0.000 0.282 75 S C 0.328 174.991 174.600 0.104 0.000 1.338 75 S CA -0.372 57.883 58.200 0.091 0.000 1.045 75 S CB 0.458 63.713 63.200 0.091 0.000 0.873 75 S HN 0.764 nan 8.310 nan 0.000 0.516 76 S N 1.596 117.376 115.700 0.133 0.000 2.607 76 S HA 0.811 5.281 4.470 -0.000 0.000 0.303 76 S C -1.177 173.577 174.600 0.257 0.000 1.086 76 S CA -0.765 57.528 58.200 0.154 0.000 0.995 76 S CB 1.183 64.451 63.200 0.113 0.000 1.084 76 S HN 0.535 nan 8.310 nan 0.000 0.507 77 F N 1.326 121.310 119.950 0.057 0.000 2.653 77 F HA 0.600 5.127 4.527 -0.000 0.000 0.327 77 F C -0.682 175.159 175.800 0.068 0.000 1.195 77 F CA -0.069 57.968 58.000 0.062 0.000 0.993 77 F CB 1.848 40.868 39.000 0.034 0.000 1.259 77 F HN 0.730 nan 8.300 nan 0.000 0.478 78 S N 2.829 118.351 115.700 -0.296 0.000 2.578 78 S HA 0.580 5.049 4.470 -0.000 0.000 0.301 78 S C -0.402 174.050 174.600 -0.246 0.000 1.091 78 S CA -0.651 57.464 58.200 -0.141 0.000 1.032 78 S CB 1.932 65.151 63.200 0.031 0.000 1.064 78 S HN 0.641 nan 8.310 nan 0.000 0.508 82 Q N 0.208 119.966 119.800 -0.070 0.000 2.267 82 Q HA 0.691 5.031 4.340 -0.000 0.000 0.255 82 Q C 0.577 176.488 176.000 -0.149 0.000 0.923 82 Q CA 0.404 56.167 55.803 -0.067 0.000 0.925 82 Q CB 0.513 29.239 28.738 -0.020 0.000 1.195 82 Q HN 1.388 nan 8.270 nan 0.000 0.417 83 K N -0.161 120.117 120.400 -0.203 0.000 2.564 83 K HA 0.722 5.042 4.320 -0.000 0.000 0.205 83 K C -1.922 174.516 176.600 -0.269 0.000 1.053 83 K CA 0.129 56.239 56.287 -0.296 0.000 1.072 83 K CB 0.348 32.565 32.500 -0.471 0.000 0.822 83 K HN 1.212 nan 8.250 nan 0.000 0.497 84 P HA 0.633 nan 4.420 nan 0.000 0.380 84 P C -1.023 176.222 177.300 -0.093 0.000 1.298 84 P CA 0.325 63.253 63.100 -0.287 0.000 1.472 84 P CB 0.956 32.417 31.700 -0.397 0.000 2.954 85 H N 0.989 120.091 119.070 0.053 0.000 2.820 85 H HA 0.643 5.199 4.556 -0.000 0.000 0.291 85 H C 0.775 176.179 175.328 0.126 0.000 1.412 85 H CA 0.109 56.257 56.048 0.167 0.000 1.176 85 H CB -1.134 28.817 29.762 0.315 0.000 1.467 85 H HN 0.433 nan 8.280 nan 0.000 0.517 104 Q N 1.007 120.952 119.800 0.242 0.000 2.337 104 Q HA 0.543 4.883 4.340 -0.000 0.000 0.266 104 Q C -1.546 174.492 176.000 0.063 0.000 1.023 104 Q CA -1.173 54.684 55.803 0.091 0.000 0.829 104 Q CB 2.050 30.773 28.738 -0.024 0.000 1.306 104 Q HN 0.430 nan 8.270 nan 0.000 0.449 105 N N 1.424 120.154 118.700 0.049 0.000 2.417 105 N HA 0.589 5.328 4.740 -0.000 0.000 0.300 105 N C -1.556 173.909 175.510 -0.074 0.000 1.102 105 N CA -0.554 52.452 53.050 -0.075 0.000 0.886 105 N CB 1.559 39.979 38.487 -0.111 0.000 1.203 105 N HN 0.431 nan 8.380 nan 0.000 0.496 106 L N 0.039 121.134 121.223 -0.213 0.000 2.354 106 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 106 L C -0.622 176.200 176.870 -0.080 0.000 1.005 106 L CA -0.401 54.376 54.840 -0.104 0.000 0.819 106 L CB 1.856 43.864 42.059 -0.084 0.000 1.311 106 L HN 0.543 nan 8.230 nan 0.000 0.423 107 E N 2.800 123.053 120.200 0.088 0.000 2.292 107 E HA 0.661 5.011 4.350 -0.000 0.000 0.272 107 E C -2.003 174.690 176.600 0.156 0.000 0.881 107 E CA -0.765 55.763 56.400 0.212 0.000 0.754 107 E CB 2.264 32.204 29.700 0.401 0.000 1.201 107 E HN 0.494 nan 8.360 nan 0.000 0.425 108 V N 5.346 125.351 119.914 0.151 0.000 2.447 108 V HA 0.429 4.549 4.120 -0.000 0.000 0.292 108 V C -0.640 175.521 176.094 0.111 0.000 1.021 108 V CA -0.640 61.733 62.300 0.122 0.000 0.850 108 V CB 1.149 33.037 31.823 0.108 0.000 1.005 108 V HN 0.577 nan 8.190 nan 0.000 0.426 109 I N 7.740 128.371 120.570 0.102 0.000 2.378 109 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 109 I C -2.244 173.904 176.117 0.052 0.000 0.992 109 I CA -2.000 59.350 61.300 0.083 0.000 1.154 109 I CB 2.434 40.489 38.000 0.091 0.000 1.315 109 I HN 0.405 nan 8.210 nan 0.000 0.448 110 P HA 0.267 nan 4.420 nan 0.000 0.275 110 P C -0.726 176.519 177.300 -0.091 0.000 1.227 110 P CA -0.026 63.035 63.100 -0.065 0.000 0.781 110 P CB 0.959 32.571 31.700 -0.147 0.000 0.906 111 I N 3.422 123.947 120.570 -0.075 0.000 2.354 111 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 111 I C 0.470 176.552 176.117 -0.058 0.000 1.007 111 I CA -0.816 60.475 61.300 -0.015 0.000 1.167 111 I CB 0.490 38.529 38.000 0.065 0.000 1.320 111 I HN 0.326 nan 8.210 nan 0.000 0.458 112 H N 3.879 122.984 119.070 0.058 0.000 2.767 112 H HA 0.234 4.790 4.556 -0.000 0.000 0.316 112 H C 0.299 175.658 175.328 0.052 0.000 1.059 112 H CA 0.223 56.299 56.048 0.048 0.000 1.461 112 H CB 0.696 30.478 29.762 0.033 0.000 1.475 112 H HN 0.509 nan 8.280 nan 0.000 0.531 113 S N 1.908 117.700 115.700 0.153 0.000 2.608 113 S HA -0.039 4.431 4.470 -0.000 0.000 0.261 113 S C 1.380 176.039 174.600 0.099 0.000 1.314 113 S CA -0.681 57.587 58.200 0.112 0.000 0.992 113 S CB 0.599 63.852 63.200 0.087 0.000 0.935 113 S HN 0.760 nan 8.310 nan 0.000 0.564 114 E N 0.966 121.206 120.200 0.067 0.000 2.209 114 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 114 E C 1.340 177.964 176.600 0.040 0.000 0.993 114 E CA 1.352 57.780 56.400 0.047 0.000 0.819 114 E CB -0.146 29.574 29.700 0.034 0.000 0.745 114 E HN 0.667 nan 8.360 nan 0.000 0.477 115 D N -0.966 119.460 120.400 0.044 0.000 2.224 115 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 115 D C 1.477 177.803 176.300 0.044 0.000 0.965 115 D CA 1.213 55.235 54.000 0.036 0.000 0.852 115 D CB 0.014 40.834 40.800 0.032 0.000 0.947 115 D HN 0.268 nan 8.370 nan 0.000 0.494 116 G N -0.456 108.389 108.800 0.075 0.000 2.296 116 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.188 116 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.188 116 G C 0.395 175.406 174.900 0.185 0.000 1.000 116 G CA 0.150 45.316 45.100 0.110 0.000 0.672 116 G HN 0.718 nan 8.290 nan 0.000 0.483 117 T N 0.254 114.874 114.554 0.109 0.000 2.869 117 T HA 0.668 5.018 4.350 -0.000 0.000 0.295 117 T C 0.337 175.057 174.700 0.032 0.000 0.987 117 T CA -0.446 61.694 62.100 0.067 0.000 1.109 117 T CB 2.090 70.975 68.868 0.027 0.000 0.932 117 T HN 0.311 nan 8.240 nan 0.000 0.518 118 I N 3.071 123.619 120.570 -0.037 0.000 2.452 118 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 118 I C 1.386 177.440 176.117 -0.105 0.000 1.079 118 I CA 0.765 61.998 61.300 -0.111 0.000 1.387 118 I CB 0.706 38.604 38.000 -0.170 0.000 1.404 118 I HN 1.046 nan 8.210 nan 0.000 0.522 119 E N 4.794 124.921 120.200 -0.121 0.000 2.641 119 E HA 0.228 4.578 4.350 -0.000 0.000 0.224 119 E C -0.360 175.878 176.600 -0.604 0.000 0.951 119 E CA 0.044 56.262 56.400 -0.304 0.000 1.102 119 E CB -0.003 29.527 29.700 -0.284 0.000 1.091 119 E HN 0.790 nan 8.360 nan 0.000 0.507 120 H N -1.583 117.450 119.070 -0.062 0.000 2.894 120 H HA 0.614 5.170 4.556 -0.000 0.000 0.367 120 H C -0.605 174.698 175.328 -0.041 0.000 1.144 120 H CA -0.664 55.358 56.048 -0.044 0.000 1.180 120 H CB 2.454 32.205 29.762 -0.020 0.000 1.758 120 H HN 0.337 nan 8.280 nan 0.000 0.541 121 V N -0.779 119.197 119.914 0.104 0.000 2.680 121 V HA 0.524 4.644 4.120 -0.000 0.000 0.309 121 V C -0.012 176.146 176.094 0.108 0.000 1.052 121 V CA -0.929 61.420 62.300 0.082 0.000 0.908 121 V CB 1.512 33.371 31.823 0.060 0.000 1.001 121 V HN 0.933 nan 8.190 nan 0.000 0.431 122 C N 5.437 124.797 119.300 0.101 0.000 2.388 122 C HA 0.808 5.268 4.460 -0.000 0.000 0.362 122 C C -0.283 174.782 174.990 0.126 0.000 1.266 122 C CA -0.172 58.915 59.018 0.114 0.000 2.028 122 C CB -0.242 27.565 27.740 0.111 0.000 2.440 122 C HN 0.893 nan 8.230 nan 0.000 0.547 123 L N 5.987 127.295 121.223 0.141 0.000 2.349 123 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 123 L C -0.585 176.359 176.870 0.123 0.000 0.996 123 L CA 0.243 55.164 54.840 0.136 0.000 0.825 123 L CB 1.387 43.541 42.059 0.158 0.000 1.243 123 L HN 0.802 nan 8.230 nan 0.000 0.412 124 C N 3.152 122.490 119.300 0.064 0.000 2.441 124 C HA 0.799 5.259 4.460 -0.000 0.000 0.318 124 C C -0.230 174.620 174.990 -0.233 0.000 1.222 124 C CA -1.133 57.851 59.018 -0.056 0.000 1.474 124 C CB 1.473 29.153 27.740 -0.100 0.000 2.125 124 C HN 0.462 nan 8.230 nan 0.000 0.479 125 V N 3.149 122.857 119.914 -0.343 0.000 2.487 125 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 125 V C -1.110 174.766 176.094 -0.364 0.000 1.028 125 V CA -0.546 61.569 62.300 -0.309 0.000 0.860 125 V CB 1.145 32.785 31.823 -0.305 0.000 0.991 125 V HN 0.813 nan 8.190 nan 0.000 0.427 126 Y N 1.447 121.751 120.300 0.007 0.000 2.352 126 Y HA 0.485 5.035 4.550 -0.000 0.000 0.339 126 Y C 0.246 176.158 175.900 0.021 0.000 0.992 126 Y CA -0.830 57.294 58.100 0.038 0.000 1.100 126 Y CB 1.282 39.755 38.460 0.021 0.000 1.192 126 Y HN 0.599 nan 8.280 nan 0.000 0.458 127 D N 1.802 122.308 120.400 0.177 0.000 2.345 127 D HA 0.501 5.141 4.640 -0.000 0.000 0.247 127 D C -0.712 175.638 176.300 0.083 0.000 1.108 127 D CA 0.285 54.350 54.000 0.108 0.000 0.894 127 D CB 0.990 41.852 40.800 0.104 0.000 1.203 127 D HN 0.237 nan 8.370 nan 0.000 0.430 128 V N 0.000 119.928 119.914 0.023 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 128 V CB 0.000 31.765 31.823 -0.097 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556