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 3i8i_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 F N 3.052 123.006 119.950 0.008 0.000 2.299 2 F HA 0.950 5.477 4.527 0.000 0.000 0.293 2 F C -0.185 175.622 175.800 0.013 0.000 1.252 2 F CA 0.147 58.154 58.000 0.011 0.000 1.160 2 F CB 0.321 39.328 39.000 0.012 0.000 1.405 2 F HN 0.578 nan 8.300 nan 0.000 0.517 3 A N 0.591 123.593 122.820 0.305 0.000 2.610 3 A HA 0.708 5.028 4.320 0.000 0.000 0.291 3 A C -1.831 175.943 177.584 0.316 0.000 1.086 3 A CA -0.787 51.338 52.037 0.146 0.000 0.677 3 A CB 1.324 20.349 19.000 0.042 0.000 1.278 3 A HN 0.644 nan 8.150 nan 0.000 0.414 4 I N 2.221 122.916 120.570 0.209 0.000 2.448 4 I HA 0.437 4.607 4.170 0.000 0.000 0.281 4 I C 0.215 176.406 176.117 0.123 0.000 1.027 4 I CA -0.525 60.886 61.300 0.184 0.000 1.111 4 I CB 0.524 38.628 38.000 0.174 0.000 1.236 4 I HN 0.664 nan 8.210 nan 0.000 0.452 5 V N 3.518 123.512 119.914 0.133 0.000 3.096 5 V HA 0.686 4.806 4.120 0.000 0.000 0.319 5 V C -0.201 175.976 176.094 0.138 0.000 1.082 5 V CA -0.798 61.569 62.300 0.112 0.000 1.022 5 V CB 2.376 34.259 31.823 0.101 0.000 1.103 5 V HN 0.775 nan 8.190 nan 0.000 0.455 6 K N 1.224 121.691 120.400 0.113 0.000 2.616 6 K HA 0.547 4.867 4.320 0.000 0.000 0.241 6 K C -0.954 175.721 176.600 0.125 0.000 0.961 6 K CA -0.173 56.183 56.287 0.114 0.000 0.942 6 K CB 1.391 33.926 32.500 0.058 0.000 1.153 6 K HN 1.077 nan 8.250 nan 0.000 0.452 7 T N 1.688 116.364 114.554 0.203 0.000 2.863 7 T HA 0.521 4.871 4.350 0.000 0.000 0.285 7 T C 0.295 175.105 174.700 0.183 0.000 1.009 7 T CA 0.536 62.727 62.100 0.152 0.000 0.989 7 T CB 1.181 70.106 68.868 0.094 0.000 1.004 7 T HN 0.807 nan 8.240 nan 0.000 0.455 8 G N 2.386 111.250 108.800 0.108 0.000 2.295 8 G HA2 0.069 4.029 3.960 0.000 0.000 0.287 8 G HA3 0.069 4.029 3.960 0.000 0.000 0.287 8 G C 1.071 176.022 174.900 0.085 0.000 1.055 8 G CA 0.595 45.754 45.100 0.098 0.000 0.922 8 G HN 2.119 nan 8.290 nan 0.000 0.503 9 G N -1.486 107.350 108.800 0.060 0.000 2.305 9 G HA2 -0.165 3.795 3.960 0.000 0.000 0.287 9 G HA3 -0.165 3.795 3.960 0.000 0.000 0.287 9 G C 0.135 175.041 174.900 0.009 0.000 1.036 9 G CA 1.444 46.563 45.100 0.031 0.000 0.887 9 G HN 1.296 nan 8.290 nan 0.000 0.505 10 K N -1.165 119.242 120.400 0.011 0.000 2.562 10 K HA 0.447 4.767 4.320 0.000 0.000 0.267 10 K C -0.282 176.225 176.600 -0.155 0.000 0.938 10 K CA -0.743 55.473 56.287 -0.119 0.000 0.840 10 K CB 1.582 33.978 32.500 -0.173 0.000 1.390 10 K HN 0.252 nan 8.250 nan 0.000 0.428 11 Q N 1.056 120.664 119.800 -0.320 0.000 2.248 11 Q HA 0.559 4.899 4.340 0.000 0.000 0.263 11 Q C -1.262 174.466 176.000 -0.453 0.000 1.007 11 Q CA -0.842 54.846 55.803 -0.192 0.000 0.877 11 Q CB 1.654 30.337 28.738 -0.092 0.000 1.315 11 Q HN 0.409 nan 8.270 nan 0.000 0.454 12 Y N -0.782 119.527 120.300 0.016 0.000 2.588 12 Y HA 0.382 4.932 4.550 0.000 0.000 0.343 12 Y C -0.424 175.491 175.900 0.025 0.000 1.065 12 Y CA -1.073 57.033 58.100 0.010 0.000 1.038 12 Y CB 1.670 40.133 38.460 0.006 0.000 1.297 12 Y HN 0.343 nan 8.280 nan 0.000 0.467 13 R N 2.716 123.323 120.500 0.178 0.000 2.755 13 R HA 0.400 4.740 4.340 0.000 0.000 0.268 13 R C -1.373 175.005 176.300 0.129 0.000 1.295 13 R CA -0.288 55.878 56.100 0.111 0.000 1.379 13 R CB -0.269 30.012 30.300 -0.033 0.000 1.170 13 R HN 0.609 nan 8.270 nan 0.000 0.584 14 V N 0.290 120.300 119.914 0.159 0.000 2.732 14 V HA 0.499 4.619 4.120 0.000 0.000 0.297 14 V C -0.046 176.126 176.094 0.131 0.000 1.060 14 V CA -0.684 61.683 62.300 0.113 0.000 1.038 14 V CB 1.554 33.424 31.823 0.078 0.000 1.003 14 V HN 0.608 nan 8.190 nan 0.000 0.481 15 E N 4.208 124.460 120.200 0.087 0.000 2.321 15 E HA 0.488 4.838 4.350 0.000 0.000 0.278 15 E C -2.982 173.644 176.600 0.045 0.000 0.902 15 E CA -2.296 54.155 56.400 0.085 0.000 0.758 15 E CB 2.840 32.599 29.700 0.099 0.000 1.213 15 E HN 0.654 nan 8.360 nan 0.000 0.426 16 P HA -0.009 nan 4.420 nan 0.000 0.261 16 P C 0.536 177.844 177.300 0.014 0.000 1.173 16 P CA 1.585 64.696 63.100 0.019 0.000 0.760 16 P CB 0.596 32.306 31.700 0.016 0.000 0.783 17 G N 2.007 110.811 108.800 0.007 0.000 2.157 17 G HA2 -0.219 3.741 3.960 0.000 0.000 0.239 17 G HA3 -0.219 3.741 3.960 0.000 0.000 0.239 17 G C -0.238 174.661 174.900 -0.002 0.000 0.982 17 G CA -0.179 44.922 45.100 0.003 0.000 0.650 17 G HN 0.594 nan 8.290 nan 0.000 0.527 18 L N 0.634 121.855 121.223 -0.003 0.000 2.275 18 L HA 0.676 5.016 4.340 0.000 0.000 0.288 18 L C -0.096 176.756 176.870 -0.030 0.000 1.046 18 L CA -0.889 53.943 54.840 -0.013 0.000 0.805 18 L CB 0.728 42.784 42.059 -0.006 0.000 1.193 18 L HN 0.041 nan 8.230 nan 0.000 0.426 19 K N 5.129 125.506 120.400 -0.039 0.000 2.227 19 K HA 0.511 4.831 4.320 0.000 0.000 0.280 19 K C -1.043 175.505 176.600 -0.086 0.000 1.041 19 K CA -0.120 56.133 56.287 -0.056 0.000 0.905 19 K CB 1.442 33.912 32.500 -0.050 0.000 1.068 19 K HN 0.335 nan 8.250 nan 0.000 0.470 20 L N 2.136 123.287 121.223 -0.120 0.000 2.410 20 L HA 0.495 4.835 4.340 0.000 0.000 0.270 20 L C -1.082 175.650 176.870 -0.230 0.000 0.983 20 L CA -0.710 54.023 54.840 -0.180 0.000 0.822 20 L CB 1.703 43.627 42.059 -0.225 0.000 1.285 20 L HN 0.423 nan 8.230 nan 0.000 0.409 21 R N 2.699 123.044 120.500 -0.258 0.000 2.298 21 R HA 0.746 5.086 4.340 0.000 0.000 0.310 21 R C -1.292 174.852 176.300 -0.259 0.000 1.068 21 R CA 0.038 55.955 56.100 -0.304 0.000 0.957 21 R CB 0.886 30.967 30.300 -0.366 0.000 1.003 21 R HN 0.567 nan 8.270 nan 0.000 0.454 22 V N 2.639 122.446 119.914 -0.178 0.000 3.078 22 V HA 0.226 4.346 4.120 0.000 0.000 0.311 22 V C -0.725 175.371 176.094 0.004 0.000 1.138 22 V CA -1.075 61.142 62.300 -0.137 0.000 1.007 22 V CB 2.139 33.831 31.823 -0.218 0.000 1.045 22 V HN 0.681 nan 8.190 nan 0.000 0.432 23 E N 2.573 122.805 120.200 0.053 0.000 2.652 23 E HA -0.058 4.292 4.350 0.000 0.000 0.255 23 E C 0.254 176.863 176.600 0.016 0.000 0.952 23 E CA 0.519 56.959 56.400 0.068 0.000 0.947 23 E CB 0.090 29.838 29.700 0.080 0.000 0.912 23 E HN 0.497 nan 8.360 nan 0.000 0.489 24 K N 4.677 125.080 120.400 0.004 0.000 2.392 24 K HA -0.162 4.158 4.320 0.000 0.000 0.259 24 K C -0.489 176.053 176.600 -0.097 0.000 1.141 24 K CA 0.251 56.488 56.287 -0.084 0.000 1.208 24 K CB -0.156 32.305 32.500 -0.066 0.000 0.786 24 K HN 0.524 nan 8.250 nan 0.000 0.498 25 L N 3.941 125.058 121.223 -0.177 0.000 2.349 25 L HA 0.056 4.396 4.340 0.000 0.000 0.275 25 L C 0.586 177.434 176.870 -0.037 0.000 1.115 25 L CA -0.346 54.437 54.840 -0.096 0.000 0.820 25 L CB 0.906 42.912 42.059 -0.088 0.000 1.135 25 L HN 0.631 nan 8.230 nan 0.000 0.445 26 D N 3.288 123.702 120.400 0.024 0.000 2.801 26 D HA 0.426 5.066 4.640 0.000 0.000 0.232 26 D C -0.538 175.816 176.300 0.090 0.000 1.128 26 D CA 0.207 54.248 54.000 0.068 0.000 1.003 26 D CB 0.083 40.908 40.800 0.042 0.000 1.110 26 D HN 0.544 nan 8.370 nan 0.000 0.477 27 A N 1.837 124.753 122.820 0.161 0.000 2.577 27 A HA 0.354 4.674 4.320 0.000 0.000 0.297 27 A C -0.358 177.317 177.584 0.151 0.000 1.060 27 A CA -0.908 51.203 52.037 0.124 0.000 0.697 27 A CB 0.823 19.872 19.000 0.080 0.000 1.281 27 A HN 0.266 nan 8.150 nan 0.000 0.402 28 E N 2.506 122.742 120.200 0.059 0.000 3.048 28 E HA -0.089 4.261 4.350 0.000 0.000 0.280 28 E C -1.760 174.851 176.600 0.019 0.000 0.905 28 E CA -0.061 56.342 56.400 0.005 0.000 0.977 28 E CB 0.339 30.041 29.700 0.004 0.000 0.954 28 E HN 0.411 nan 8.360 nan 0.000 0.500 29 P HA -0.028 nan 4.420 nan 0.000 0.249 29 P C 0.363 177.669 177.300 0.009 0.000 1.686 29 P CA 0.536 63.604 63.100 -0.053 0.000 0.873 29 P CB -0.006 31.582 31.700 -0.186 0.000 1.828 30 G N -0.826 107.993 108.800 0.032 0.000 4.320 30 G HA2 0.187 4.147 3.960 0.000 0.000 0.150 30 G HA3 0.187 4.147 3.960 0.000 0.000 0.150 30 G C 0.385 175.301 174.900 0.027 0.000 0.889 30 G CA 0.360 45.475 45.100 0.024 0.000 0.877 30 G HN 0.522 nan 8.290 nan 0.000 0.425 31 A N 0.561 123.399 122.820 0.030 0.000 2.567 31 A HA 0.499 4.819 4.320 0.000 0.000 0.236 31 A C 0.464 178.065 177.584 0.028 0.000 1.088 31 A CA 1.283 53.336 52.037 0.027 0.000 0.776 31 A CB -0.024 18.995 19.000 0.031 0.000 1.033 31 A HN 0.358 nan 8.150 nan 0.000 0.513 32 T N 0.533 115.099 114.554 0.020 0.000 2.829 32 T HA 0.533 4.883 4.350 0.000 0.000 0.282 32 T C -0.389 174.321 174.700 0.017 0.000 0.990 32 T CA -0.271 61.839 62.100 0.017 0.000 1.028 32 T CB 0.860 69.734 68.868 0.011 0.000 0.951 32 T HN 0.549 nan 8.240 nan 0.000 0.460 33 V N 3.279 123.201 119.914 0.014 0.000 2.628 33 V HA 0.552 4.672 4.120 0.000 0.000 0.306 33 V C -0.072 176.027 176.094 0.009 0.000 1.045 33 V CA -0.939 61.368 62.300 0.013 0.000 0.905 33 V CB 1.983 33.813 31.823 0.012 0.000 0.997 33 V HN 0.810 nan 8.190 nan 0.000 0.436 34 E N 3.563 123.769 120.200 0.010 0.000 2.187 34 E HA 0.514 4.864 4.350 0.000 0.000 0.268 34 E C -1.127 175.480 176.600 0.012 0.000 0.896 34 E CA -0.685 55.721 56.400 0.010 0.000 0.766 34 E CB 1.689 31.394 29.700 0.009 0.000 1.142 34 E HN 0.680 nan 8.360 nan 0.000 0.408 35 L N 2.454 123.686 121.223 0.014 0.000 2.504 35 L HA 0.428 4.768 4.340 0.000 0.000 0.249 35 L C -2.273 174.610 176.870 0.021 0.000 1.120 35 L CA -2.028 52.824 54.840 0.020 0.000 0.997 35 L CB 0.313 42.388 42.059 0.026 0.000 1.349 35 L HN 0.299 nan 8.230 nan 0.000 0.439 36 P HA -0.237 nan 4.420 nan 0.000 0.221 36 P C 1.085 178.396 177.300 0.019 0.000 1.151 36 P CA 1.400 64.509 63.100 0.015 0.000 0.843 36 P CB -0.099 31.609 31.700 0.013 0.000 0.778 37 V N -1.841 118.088 119.914 0.025 0.000 2.452 37 V HA 0.074 4.194 4.120 0.000 0.000 0.286 37 V C -0.103 176.012 176.094 0.035 0.000 0.995 37 V CA 0.468 62.787 62.300 0.032 0.000 1.116 37 V CB -0.829 31.019 31.823 0.041 0.000 0.954 37 V HN -0.049 nan 8.190 nan 0.000 0.473 38 L N 5.262 126.503 121.223 0.031 0.000 2.661 38 L HA 0.368 4.708 4.340 0.000 0.000 0.263 38 L C -0.122 176.764 176.870 0.028 0.000 0.956 38 L CA -0.592 54.267 54.840 0.031 0.000 0.918 38 L CB 1.980 44.049 42.059 0.018 0.000 1.280 38 L HN 0.538 nan 8.230 nan 0.000 0.416 39 L N 4.787 126.034 121.223 0.041 0.000 2.556 39 L HA 0.427 4.767 4.340 0.000 0.000 0.226 39 L C 0.009 176.903 176.870 0.039 0.000 1.089 39 L CA 0.589 55.453 54.840 0.039 0.000 0.864 39 L CB -0.117 41.970 42.059 0.046 0.000 1.067 39 L HN 0.378 nan 8.230 nan 0.000 0.477 40 L N -1.778 119.467 121.223 0.037 0.000 2.653 40 L HA 0.594 4.934 4.340 0.000 0.000 0.257 40 L C -0.507 176.295 176.870 -0.113 0.000 0.969 40 L CA -0.553 54.290 54.840 0.004 0.000 0.869 40 L CB 2.176 44.295 42.059 0.100 0.000 1.439 40 L HN 0.014 nan 8.230 nan 0.000 0.414 41 G N -0.699 107.971 108.800 -0.217 0.000 2.448 41 G HA2 0.498 4.458 3.960 0.000 0.000 0.324 41 G HA3 0.498 4.458 3.960 0.000 0.000 0.324 41 G C 0.592 175.100 174.900 -0.653 0.000 1.203 41 G CA 0.087 44.974 45.100 -0.354 0.000 0.954 41 G HN 0.792 nan 8.290 nan 0.000 0.480 42 G N -0.135 108.140 108.800 -0.875 0.000 2.572 42 G HA2 0.035 3.995 3.960 0.000 0.000 0.216 42 G HA3 0.035 3.995 3.960 0.000 0.000 0.216 42 G C 0.731 175.442 174.900 -0.315 0.000 1.133 42 G CA 0.308 44.836 45.100 -0.953 0.000 0.791 42 G HN 0.491 nan 8.290 nan 0.000 0.538 43 E N 0.849 120.919 120.200 -0.217 0.000 2.411 43 E HA 0.188 4.538 4.350 0.000 0.000 0.204 43 E C 0.654 177.203 176.600 -0.084 0.000 1.059 43 E CA -0.256 56.083 56.400 -0.102 0.000 1.112 43 E CB 0.121 29.776 29.700 -0.076 0.000 1.168 43 E HN 0.192 nan 8.360 nan 0.000 0.445 44 K N -0.726 119.611 120.400 -0.105 0.000 1.682 44 K HA -0.247 4.073 4.320 0.000 0.000 0.585 44 K C 0.675 177.244 176.600 -0.052 0.000 1.828 44 K CA 1.498 57.748 56.287 -0.062 0.000 0.967 44 K CB -1.288 31.201 32.500 -0.017 0.000 1.624 44 K HN 0.322 nan 8.250 nan 0.000 0.656 45 T N -1.986 112.553 114.554 -0.025 0.000 8.355 45 T HA -0.234 4.116 4.350 0.000 0.000 0.394 45 T C 0.311 174.997 174.700 -0.023 0.000 1.506 45 T CA 1.383 63.472 62.100 -0.018 0.000 2.484 45 T CB -0.862 67.996 68.868 -0.016 0.000 2.953 45 T HN 0.425 nan 8.240 nan 0.000 1.294 46 V N 1.259 121.150 119.914 -0.038 0.000 2.259 46 V HA 0.660 4.780 4.120 0.000 0.000 0.267 46 V C 0.463 176.539 176.094 -0.029 0.000 1.051 46 V CA 0.353 62.630 62.300 -0.039 0.000 0.830 46 V CB 1.242 33.029 31.823 -0.059 0.000 1.080 46 V HN 0.253 nan 8.190 nan 0.000 0.467 47 V N 5.702 125.609 119.914 -0.011 0.000 3.103 47 V HA 0.485 4.605 4.120 0.000 0.000 0.229 47 V C 1.300 177.396 176.094 0.003 0.000 1.304 47 V CA 1.011 63.312 62.300 0.002 0.000 1.298 47 V CB 0.013 31.842 31.823 0.011 0.000 1.093 47 V HN 1.247 nan 8.190 nan 0.000 0.489 48 G N 3.679 112.480 108.800 0.000 0.000 2.318 48 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 48 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 48 G C 0.697 175.599 174.900 0.005 0.000 0.329 48 G CA 1.607 46.708 45.100 0.001 0.000 1.034 48 G HN 2.035 nan 8.290 nan 0.000 0.438 49 T N 1.835 116.392 114.554 0.006 0.000 3.519 49 T HA -0.305 4.045 4.350 0.000 0.000 0.427 49 T C 0.216 174.921 174.700 0.009 0.000 0.943 49 T CA 1.866 63.970 62.100 0.007 0.000 1.210 49 T CB -1.550 67.321 68.868 0.005 0.000 1.010 49 T HN 0.665 nan 8.240 nan 0.000 0.467 50 P HA 0.041 nan 4.420 nan 0.000 0.203 50 P C 1.015 178.323 177.300 0.014 0.000 1.002 50 P CA 1.420 64.527 63.100 0.011 0.000 0.964 50 P CB -0.575 31.131 31.700 0.010 0.000 0.727 51 V N 0.412 120.333 119.914 0.012 0.000 2.630 51 V HA 0.185 4.305 4.120 0.000 0.000 0.305 51 V C 0.449 176.548 176.094 0.007 0.000 1.046 51 V CA -1.122 61.186 62.300 0.013 0.000 0.934 51 V CB 1.673 33.504 31.823 0.014 0.000 1.003 51 V HN 0.084 nan 8.190 nan 0.000 0.451 52 V N 1.479 121.396 119.914 0.004 0.000 2.599 52 V HA 0.140 4.260 4.120 0.000 0.000 0.300 52 V C 1.019 177.112 176.094 -0.000 0.000 1.034 52 V CA -0.001 62.297 62.300 -0.002 0.000 1.115 52 V CB 0.044 31.862 31.823 -0.009 0.000 0.934 52 V HN 1.016 nan 8.190 nan 0.000 0.485 53 E N 3.411 123.610 120.200 -0.001 0.000 2.445 53 E HA 0.194 4.544 4.350 0.000 0.000 0.204 53 E C 1.216 177.815 176.600 -0.001 0.000 1.194 53 E CA 0.851 57.251 56.400 -0.000 0.000 0.950 53 E CB -0.752 28.948 29.700 -0.000 0.000 0.976 53 E HN 1.217 nan 8.360 nan 0.000 0.519 54 G N -1.290 107.509 108.800 -0.001 0.000 4.719 54 G HA2 0.238 4.198 3.960 0.000 0.000 0.220 54 G HA3 0.238 4.198 3.960 0.000 0.000 0.220 54 G C -0.247 174.651 174.900 -0.003 0.000 0.663 54 G CA -0.084 45.015 45.100 -0.001 0.000 0.969 54 G HN 0.307 nan 8.290 nan 0.000 0.716 55 A N 0.225 123.043 122.820 -0.003 0.000 2.344 55 A HA 1.026 5.346 4.320 0.000 0.000 0.307 55 A C 0.182 177.766 177.584 -0.000 0.000 1.151 55 A CA 0.015 52.049 52.037 -0.005 0.000 0.842 55 A CB 1.754 20.747 19.000 -0.012 0.000 1.350 55 A HN 1.850 nan 8.150 nan 0.000 0.459 56 S N -1.625 114.075 115.700 -0.000 0.000 2.633 56 S HA 0.526 4.996 4.470 0.000 0.000 0.271 56 S C -0.933 173.670 174.600 0.005 0.000 1.112 56 S CA -0.048 58.155 58.200 0.006 0.000 0.828 56 S CB 0.416 63.621 63.200 0.008 0.000 1.086 56 S HN 2.252 nan 8.310 nan 0.000 0.461 57 V N -0.008 119.912 119.914 0.011 0.000 2.630 57 V HA 0.945 5.065 4.120 0.000 0.000 0.305 57 V C -0.794 175.304 176.094 0.008 0.000 1.046 57 V CA -0.613 61.693 62.300 0.010 0.000 0.934 57 V CB 1.433 33.267 31.823 0.018 0.000 1.003 57 V HN 0.964 nan 8.190 nan 0.000 0.451 58 V N 4.894 124.811 119.914 0.005 0.000 2.417 58 V HA 0.891 5.011 4.120 0.000 0.000 0.291 58 V C 0.443 176.538 176.094 0.002 0.000 1.024 58 V CA 0.296 62.598 62.300 0.004 0.000 0.861 58 V CB 1.073 32.898 31.823 0.004 0.000 0.985 58 V HN 1.427 nan 8.190 nan 0.000 0.436 59 A N 3.929 126.749 122.820 -0.000 0.000 2.449 59 A HA 0.786 5.106 4.320 0.000 0.000 0.302 59 A C -0.738 176.847 177.584 0.000 0.000 1.048 59 A CA -0.666 51.368 52.037 -0.005 0.000 0.708 59 A CB 1.581 20.570 19.000 -0.017 0.000 1.274 59 A HN 0.823 nan 8.150 nan 0.000 0.410 60 E N 1.452 121.654 120.200 0.003 0.000 2.197 60 E HA 0.459 4.809 4.350 0.000 0.000 0.281 60 E C -0.432 176.179 176.600 0.018 0.000 0.995 60 E CA -0.540 55.868 56.400 0.012 0.000 0.808 60 E CB 1.582 31.289 29.700 0.012 0.000 1.093 60 E HN 0.718 nan 8.360 nan 0.000 0.394 61 V N 5.360 125.295 119.914 0.036 0.000 2.843 61 V HA 0.018 4.138 4.120 0.000 0.000 0.305 61 V C 0.249 176.383 176.094 0.066 0.000 1.065 61 V CA 0.265 62.601 62.300 0.061 0.000 1.116 61 V CB 0.874 32.772 31.823 0.124 0.000 0.968 61 V HN 0.833 nan 8.190 nan 0.000 0.487 62 L N 5.500 126.767 121.223 0.074 0.000 2.672 62 L HA 0.696 5.036 4.340 0.000 0.000 0.236 62 L C 0.797 177.729 176.870 0.104 0.000 1.092 62 L CA 1.097 55.977 54.840 0.066 0.000 0.887 62 L CB -0.041 42.042 42.059 0.040 0.000 1.168 62 L HN 1.075 nan 8.230 nan 0.000 0.502 63 G N -2.201 106.712 108.800 0.189 0.000 2.350 63 G HA2 0.272 4.232 3.960 0.000 0.000 0.304 63 G HA3 0.272 4.232 3.960 0.000 0.000 0.304 63 G C -1.842 173.351 174.900 0.488 0.000 1.421 63 G CA -0.921 44.344 45.100 0.275 0.000 0.934 63 G HN -0.042 nan 8.290 nan 0.000 0.632 64 H N -0.727 118.381 119.070 0.064 0.000 2.472 64 H HA 0.822 5.378 4.556 0.000 0.000 0.338 64 H C 0.745 176.022 175.328 -0.085 0.000 1.133 64 H CA 0.083 56.148 56.048 0.027 0.000 1.216 64 H CB 1.654 31.402 29.762 -0.024 0.000 1.497 64 H HN 0.962 nan 8.280 nan 0.000 0.500 65 G N 0.932 109.516 108.800 -0.360 0.000 3.086 65 G HA2 0.582 4.542 3.960 0.000 0.000 0.282 65 G HA3 0.582 4.542 3.960 0.000 0.000 0.282 65 G C -1.054 173.234 174.900 -1.021 0.000 1.343 65 G CA -0.938 43.698 45.100 -0.773 0.000 0.895 65 G HN 0.353 nan 8.290 nan 0.000 0.557 66 R N -0.103 119.970 120.500 -0.712 0.000 2.502 66 R HA 0.433 4.773 4.340 0.000 0.000 0.298 66 R C 0.352 176.565 176.300 -0.145 0.000 1.018 66 R CA -0.536 55.334 56.100 -0.384 0.000 0.899 66 R CB 1.313 31.496 30.300 -0.195 0.000 1.181 66 R HN 0.793 nan 8.270 nan 0.000 0.444 67 G N 2.158 110.958 108.800 -0.001 0.000 2.690 67 G HA2 -0.035 3.925 3.960 0.000 0.000 0.239 67 G HA3 -0.035 3.925 3.960 0.000 0.000 0.239 67 G C -0.066 174.896 174.900 0.104 0.000 1.233 67 G CA -0.437 44.778 45.100 0.191 0.000 0.847 67 G HN 0.337 nan 8.290 nan 0.000 0.588 68 K N 0.637 121.103 120.400 0.110 0.000 2.447 68 K HA 0.015 4.335 4.320 0.000 0.000 0.281 68 K C 0.800 177.444 176.600 0.074 0.000 1.031 68 K CA 0.041 56.372 56.287 0.073 0.000 1.019 68 K CB 0.831 33.369 32.500 0.064 0.000 0.918 68 K HN 0.675 nan 8.250 nan 0.000 0.476 69 K N 3.540 123.973 120.400 0.055 0.000 2.489 69 K HA 0.049 4.369 4.320 0.000 0.000 0.278 69 K C -0.456 176.191 176.600 0.078 0.000 1.000 69 K CA 0.180 56.506 56.287 0.066 0.000 1.012 69 K CB 0.343 32.867 32.500 0.039 0.000 0.903 69 K HN 0.417 nan 8.250 nan 0.000 0.485 70 I N 3.907 124.545 120.570 0.114 0.000 2.392 70 I HA 0.138 4.308 4.170 0.000 0.000 0.295 70 I C -0.538 175.626 176.117 0.078 0.000 0.985 70 I CA -1.282 60.069 61.300 0.084 0.000 1.221 70 I CB 1.393 39.437 38.000 0.073 0.000 1.366 70 I HN 0.543 nan 8.210 nan 0.000 0.467 71 L N 7.364 128.616 121.223 0.048 0.000 2.268 71 L HA 0.274 4.614 4.340 0.000 0.000 0.289 71 L C -0.135 176.755 176.870 0.032 0.000 1.064 71 L CA 0.007 54.871 54.840 0.041 0.000 0.824 71 L CB 1.262 43.338 42.059 0.027 0.000 1.202 71 L HN 0.329 nan 8.230 nan 0.000 0.433 72 V N 4.845 124.781 119.914 0.037 0.000 2.368 72 V HA 0.562 4.682 4.120 0.000 0.000 0.266 72 V C 0.082 176.195 176.094 0.032 0.000 1.045 72 V CA 0.021 62.335 62.300 0.024 0.000 0.899 72 V CB 1.219 33.049 31.823 0.012 0.000 1.006 72 V HN 0.839 nan 8.190 nan 0.000 0.470 73 S N 6.501 122.223 115.700 0.036 0.000 2.501 73 S HA 0.741 5.211 4.470 0.000 0.000 0.301 73 S C -0.698 173.952 174.600 0.083 0.000 1.096 73 S CA -0.765 57.464 58.200 0.049 0.000 1.063 73 S CB 1.573 64.799 63.200 0.043 0.000 1.042 73 S HN 0.826 nan 8.310 nan 0.000 0.494 74 K N 2.051 122.514 120.400 0.106 0.000 2.316 74 K HA 0.672 4.992 4.320 0.000 0.000 0.251 74 K C -1.595 175.166 176.600 0.268 0.000 0.934 74 K CA -0.564 55.835 56.287 0.185 0.000 0.802 74 K CB 1.887 34.518 32.500 0.217 0.000 1.171 74 K HN 0.593 nan 8.250 nan 0.000 0.426 75 F N 1.676 121.716 119.950 0.151 0.000 2.630 75 F HA 0.373 4.900 4.527 -0.000 0.000 0.325 75 F C -1.596 174.314 175.800 0.182 0.000 1.184 75 F CA -0.557 57.535 58.000 0.152 0.000 1.011 75 F CB 1.362 40.405 39.000 0.071 0.000 1.268 75 F HN 0.262 nan 8.300 nan 0.000 0.480 76 K N 5.411 125.540 120.400 -0.452 0.000 2.394 76 K HA 0.745 5.064 4.320 0.000 0.000 0.260 76 K C -0.395 175.747 176.600 -0.764 0.000 0.967 76 K CA -0.824 55.221 56.287 -0.403 0.000 0.855 76 K CB 1.777 34.151 32.500 -0.211 0.000 1.101 76 K HN 0.702 nan 8.250 nan 0.000 0.433 77 A N 2.834 125.355 122.820 -0.497 0.000 2.425 77 A HA 0.148 4.468 4.320 0.000 0.000 0.242 77 A C -0.206 177.309 177.584 -0.115 0.000 1.077 77 A CA -0.038 51.871 52.037 -0.213 0.000 0.781 77 A CB -0.067 19.046 19.000 0.188 0.000 1.020 77 A HN 0.892 nan 8.150 nan 0.000 0.494 78 K N -0.722 119.651 120.400 -0.046 0.000 3.257 78 K HA -0.121 4.199 4.320 0.000 0.000 0.270 78 K C -0.116 176.453 176.600 -0.052 0.000 0.984 78 K CA 0.754 57.026 56.287 -0.026 0.000 0.739 78 K CB -1.514 30.983 32.500 -0.005 0.000 1.351 78 K HN 1.047 nan 8.250 nan 0.000 0.463 79 V N -0.301 119.569 119.914 -0.073 0.000 4.695 79 V HA -0.032 4.088 4.120 0.000 0.000 0.506 79 V C -0.126 175.950 176.094 -0.031 0.000 1.922 79 V CA 0.627 62.894 62.300 -0.056 0.000 2.228 79 V CB 0.313 32.087 31.823 -0.082 0.000 1.040 79 V HN 0.511 nan 8.190 nan 0.000 0.450 80 Q N 0.441 120.209 119.800 -0.053 0.000 2.408 80 Q HA -0.256 4.084 4.340 0.000 0.000 0.290 80 Q C -0.543 175.452 176.000 -0.008 0.000 1.221 80 Q CA 1.482 57.266 55.803 -0.032 0.000 0.895 80 Q CB -1.585 27.150 28.738 -0.005 0.000 1.241 80 Q HN 0.920 nan 8.270 nan 0.000 0.494 81 Y N -0.070 120.112 120.300 -0.198 0.000 2.331 81 Y HA 0.613 5.163 4.550 0.000 0.000 0.338 81 Y C -0.304 175.492 175.900 -0.173 0.000 0.976 81 Y CA -0.693 57.312 58.100 -0.158 0.000 1.137 81 Y CB 0.843 39.209 38.460 -0.156 0.000 1.172 81 Y HN 0.102 nan 8.280 nan 0.000 0.478 82 R N 5.711 125.894 120.500 -0.529 0.000 2.535 82 R HA 0.566 4.906 4.340 0.000 0.000 0.274 82 R C -1.550 174.516 176.300 -0.389 0.000 1.090 82 R CA -1.148 54.764 56.100 -0.313 0.000 0.930 82 R CB 1.859 32.129 30.300 -0.049 0.000 1.223 82 R HN 0.503 nan 8.270 nan 0.000 0.441 83 R N 1.904 122.243 120.500 -0.269 0.000 2.575 83 R HA 0.407 4.747 4.340 0.000 0.000 0.293 83 R C -1.036 175.229 176.300 -0.059 0.000 0.983 83 R CA -0.893 55.097 56.100 -0.184 0.000 0.887 83 R CB 2.440 32.619 30.300 -0.202 0.000 1.184 83 R HN 0.542 nan 8.270 nan 0.000 0.445 84 K N 1.961 122.337 120.400 -0.039 0.000 2.323 84 K HA 0.387 4.707 4.320 0.000 0.000 0.259 84 K C -1.058 175.543 176.600 0.001 0.000 0.947 84 K CA -0.536 55.747 56.287 -0.007 0.000 0.819 84 K CB 1.615 34.112 32.500 -0.004 0.000 1.109 84 K HN 0.553 nan 8.250 nan 0.000 0.429 85 K N 2.434 122.846 120.400 0.019 0.000 2.513 85 K HA 0.415 4.735 4.320 0.000 0.000 0.251 85 K C -1.041 175.589 176.600 0.051 0.000 0.939 85 K CA -0.800 55.507 56.287 0.033 0.000 0.793 85 K CB 1.795 34.320 32.500 0.042 0.000 1.241 85 K HN 0.699 nan 8.250 nan 0.000 0.431 86 G N 2.558 111.387 108.800 0.049 0.000 2.356 86 G HA2 0.314 4.274 3.960 0.000 0.000 0.298 86 G HA3 0.314 4.274 3.960 0.000 0.000 0.298 86 G C -1.453 173.503 174.900 0.094 0.000 1.145 86 G CA -0.231 44.904 45.100 0.059 0.000 0.850 86 G HN 0.735 nan 8.290 nan 0.000 0.487 87 H N 1.164 120.239 119.070 0.008 0.000 2.667 87 H HA 0.618 5.174 4.556 0.000 0.000 0.353 87 H C -0.354 174.980 175.328 0.010 0.000 1.072 87 H CA -0.887 55.167 56.048 0.009 0.000 1.214 87 H CB 1.174 30.944 29.762 0.015 0.000 1.600 87 H HN 0.437 nan 8.280 nan 0.000 0.527 88 R N 4.098 124.338 120.500 -0.433 0.000 2.502 88 R HA 0.160 4.500 4.340 0.000 0.000 0.300 88 R C -1.185 174.884 176.300 -0.385 0.000 0.984 88 R CA -1.117 54.844 56.100 -0.231 0.000 0.882 88 R CB 1.999 32.213 30.300 -0.143 0.000 1.180 88 R HN 0.498 nan 8.270 nan 0.000 0.444 89 Q N 4.618 124.358 119.800 -0.101 0.000 2.377 89 Q HA 0.206 4.546 4.340 0.000 0.000 0.249 89 Q C -2.176 173.802 176.000 -0.036 0.000 1.005 89 Q CA -2.056 53.751 55.803 0.006 0.000 0.912 89 Q CB 0.917 29.799 28.738 0.240 0.000 1.223 89 Q HN 0.268 nan 8.270 nan 0.000 0.459 90 P HA -0.020 nan 4.420 nan 0.000 0.264 90 P C -1.297 175.956 177.300 -0.079 0.000 1.193 90 P CA 0.289 63.288 63.100 -0.167 0.000 0.763 90 P CB 0.094 31.729 31.700 -0.109 0.000 0.810 91 Y N -0.283 120.001 120.300 -0.027 0.000 2.705 91 Y HA 0.824 5.374 4.550 -0.000 0.000 0.332 91 Y C -0.686 175.138 175.900 -0.126 0.000 1.157 91 Y CA -1.647 56.419 58.100 -0.058 0.000 1.091 91 Y CB 0.394 38.834 38.460 -0.032 0.000 1.301 91 Y HN 0.401 nan 8.280 nan 0.000 0.488 92 T N -1.237 113.465 114.554 0.248 0.000 3.011 92 T HA 0.356 4.706 4.350 0.000 0.000 0.303 92 T C -1.177 173.532 174.700 0.016 0.000 0.997 92 T CA -0.762 61.346 62.100 0.012 0.000 1.007 92 T CB 1.614 70.266 68.868 -0.360 0.000 1.017 92 T HN 0.838 nan 8.240 nan 0.000 0.443 93 E N 3.503 123.733 120.200 0.050 0.000 2.259 93 E HA 0.483 4.833 4.350 0.000 0.000 0.281 93 E C -0.637 175.940 176.600 -0.038 0.000 1.037 93 E CA -0.605 55.760 56.400 -0.060 0.000 0.854 93 E CB 0.571 30.239 29.700 -0.053 0.000 1.051 93 E HN 0.578 nan 8.360 nan 0.000 0.409 94 L N 4.086 125.262 121.223 -0.078 0.000 2.335 94 L HA 0.573 4.913 4.340 0.000 0.000 0.268 94 L C -0.346 176.494 176.870 -0.050 0.000 1.016 94 L CA -1.170 53.636 54.840 -0.057 0.000 0.805 94 L CB 1.225 43.236 42.059 -0.081 0.000 1.311 94 L HN 0.506 nan 8.230 nan 0.000 0.456 95 L N 2.062 123.266 121.223 -0.032 0.000 2.441 95 L HA 0.422 4.762 4.340 0.000 0.000 0.270 95 L C -0.933 175.926 176.870 -0.018 0.000 0.973 95 L CA -0.750 54.076 54.840 -0.023 0.000 0.842 95 L CB 1.765 43.818 42.059 -0.011 0.000 1.239 95 L HN 0.401 nan 8.230 nan 0.000 0.406 96 I N 4.961 125.520 120.570 -0.017 0.000 2.421 96 I HA 0.092 4.262 4.170 0.000 0.000 0.291 96 I C 0.721 176.838 176.117 -0.000 0.000 1.089 96 I CA 0.505 61.800 61.300 -0.007 0.000 1.354 96 I CB 0.961 38.961 38.000 0.000 0.000 1.413 96 I HN 0.740 nan 8.210 nan 0.000 0.513 97 K N 3.572 123.973 120.400 0.001 0.000 2.313 97 K HA 0.173 4.493 4.320 0.000 0.000 0.215 97 K C 0.288 176.890 176.600 0.003 0.000 1.109 97 K CA -0.054 56.234 56.287 0.003 0.000 0.895 97 K CB 0.398 32.899 32.500 0.002 0.000 1.234 97 K HN 0.425 nan 8.250 nan 0.000 0.463 98 E N 1.472 121.674 120.200 0.003 0.000 2.242 98 E HA 0.196 4.546 4.350 0.000 0.000 0.275 98 E C -0.309 176.292 176.600 0.002 0.000 1.002 98 E CA -0.189 56.212 56.400 0.002 0.000 0.841 98 E CB 1.541 31.241 29.700 0.001 0.000 1.109 98 E HN 0.190 nan 8.360 nan 0.000 0.394 99 I N 1.322 121.891 120.570 -0.003 0.000 2.953 99 I HA 0.239 4.409 4.170 0.000 0.000 0.325 99 I C 0.070 176.178 176.117 -0.015 0.000 1.421 99 I CA -0.413 60.882 61.300 -0.007 0.000 0.845 99 I CB -0.360 37.633 38.000 -0.012 0.000 2.186 99 I HN 0.089 nan 8.210 nan 0.000 0.604 100 R N 1.902 122.396 120.500 -0.010 0.000 2.343 100 R HA 0.418 4.758 4.340 0.000 0.000 0.326 100 R C 0.882 177.173 176.300 -0.015 0.000 1.055 100 R CA -0.034 56.059 56.100 -0.011 0.000 0.961 100 R CB 1.110 31.407 30.300 -0.006 0.000 0.978 100 R HN 0.513 nan 8.270 nan 0.000 0.443 101 G N 0.000 108.787 108.800 -0.021 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925