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 2j5a_1_A DATA FIRST_RESID 3 DATA SEQUENCE HYKTLRYYET VFAVKPTLSE EEMKKKFEQV KEFIKQKGGE ILYEEDWGMR DATA SEQUENCE QLAYPIQKFN NARYFLVQFK TENPQLPNEL DFQLKIDEDV IRWLNIQIKE DATA SEQUENCE SEVKKN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.385 175.328 0.095 0.000 0.993 3 H CA 0.000 56.087 56.048 0.065 0.000 1.023 3 H CB 0.000 29.786 29.762 0.040 0.000 1.292 4 Y N 3.559 123.947 120.300 0.147 0.000 2.526 4 Y HA 0.290 4.843 4.550 0.004 0.000 0.330 4 Y C -0.396 175.544 175.900 0.067 0.000 1.156 4 Y CA 0.503 58.650 58.100 0.079 0.000 1.419 4 Y CB 0.441 38.930 38.460 0.048 0.000 1.250 4 Y HN 0.550 nan 8.280 nan 0.000 0.540 5 K N 3.116 123.095 120.400 -0.702 0.000 2.572 5 K HA 0.167 4.489 4.320 0.003 0.000 0.263 5 K C -0.113 176.182 176.600 -0.508 0.000 0.932 5 K CA 0.045 56.040 56.287 -0.486 0.000 0.838 5 K CB 1.383 33.795 32.500 -0.146 0.000 1.366 5 K HN 0.669 nan 8.250 nan 0.000 0.425 6 T N 0.739 115.068 114.554 -0.375 0.000 3.037 6 T HA 0.119 4.471 4.350 0.003 0.000 0.251 6 T C 0.834 175.466 174.700 -0.114 0.000 1.079 6 T CA -0.336 61.643 62.100 -0.202 0.000 1.067 6 T CB 0.159 68.952 68.868 -0.126 0.000 0.948 6 T HN 0.355 nan 8.240 nan 0.000 0.496 7 L N 2.617 123.762 121.223 -0.130 0.000 2.530 7 L HA 0.433 4.775 4.340 0.003 0.000 0.273 7 L C -0.221 176.511 176.870 -0.230 0.000 1.141 7 L CA 0.294 55.036 54.840 -0.164 0.000 0.905 7 L CB 0.173 42.142 42.059 -0.149 0.000 1.202 7 L HN 0.265 nan 8.230 nan 0.000 0.473 8 R N 3.688 124.017 120.500 -0.284 0.000 2.778 8 R HA 0.526 4.868 4.340 0.003 0.000 0.277 8 R C -1.447 174.430 176.300 -0.705 0.000 0.977 8 R CA -0.374 55.495 56.100 -0.384 0.000 0.950 8 R CB 1.859 31.968 30.300 -0.318 0.000 1.165 8 R HN 0.363 nan 8.270 nan 0.000 0.474 9 Y N 1.260 121.224 120.300 -0.561 0.000 2.377 9 Y HA 0.488 5.039 4.550 0.002 0.000 0.339 9 Y C -0.752 174.678 175.900 -0.784 0.000 1.011 9 Y CA -0.478 57.330 58.100 -0.487 0.000 1.093 9 Y CB 1.351 39.660 38.460 -0.253 0.000 1.201 9 Y HN 0.425 nan 8.280 nan 0.000 0.455 10 Y N 0.064 120.155 120.300 -0.349 0.000 2.581 10 Y HA 0.477 5.029 4.550 0.003 0.000 0.345 10 Y C -0.552 175.164 175.900 -0.307 0.000 1.036 10 Y CA -1.412 56.427 58.100 -0.436 0.000 1.042 10 Y CB 2.345 40.320 38.460 -0.807 0.000 1.289 10 Y HN 0.509 nan 8.280 nan 0.000 0.471 11 E N 0.629 120.905 120.200 0.128 0.000 2.234 11 E HA 0.618 4.970 4.350 0.003 0.000 0.266 11 E C -1.627 175.175 176.600 0.338 0.000 0.877 11 E CA -0.648 55.897 56.400 0.242 0.000 0.758 11 E CB 1.598 31.416 29.700 0.196 0.000 1.170 11 E HN 0.667 nan 8.360 nan 0.000 0.415 12 T N 2.642 117.466 114.554 0.451 0.000 2.824 12 T HA 0.478 4.830 4.350 0.003 0.000 0.282 12 T C -1.072 173.899 174.700 0.452 0.000 0.993 12 T CA -0.541 61.839 62.100 0.466 0.000 0.967 12 T CB 1.405 70.597 68.868 0.540 0.000 0.960 12 T HN 0.229 nan 8.240 nan 0.000 0.441 13 V N 4.765 124.918 119.914 0.398 0.000 2.588 13 V HA 0.789 4.911 4.120 0.003 0.000 0.304 13 V C -0.977 175.366 176.094 0.415 0.000 1.042 13 V CA -0.978 61.516 62.300 0.324 0.000 0.877 13 V CB 1.169 33.102 31.823 0.183 0.000 0.996 13 V HN 0.891 nan 8.190 nan 0.000 0.425 14 F N 2.067 122.136 119.950 0.198 0.000 2.626 14 F HA 0.994 5.523 4.527 0.003 0.000 0.311 14 F C -0.347 175.415 175.800 -0.063 0.000 1.088 14 F CA -1.501 56.578 58.000 0.133 0.000 0.949 14 F CB 1.745 40.855 39.000 0.184 0.000 1.322 14 F HN 0.586 nan 8.300 nan 0.000 0.461 15 A N 2.068 124.818 122.820 -0.117 0.000 2.330 15 A HA 0.754 5.076 4.320 0.003 0.000 0.313 15 A C -1.425 176.073 177.584 -0.142 0.000 1.124 15 A CA -0.825 50.902 52.037 -0.516 0.000 0.774 15 A CB 1.104 19.612 19.000 -0.820 0.000 1.198 15 A HN 0.755 nan 8.150 nan 0.000 0.465 16 V N 3.481 123.303 119.914 -0.153 0.000 2.539 16 V HA 0.288 4.410 4.120 0.003 0.000 0.292 16 V C 0.542 176.534 176.094 -0.170 0.000 1.045 16 V CA -0.769 61.512 62.300 -0.031 0.000 0.945 16 V CB 1.595 33.475 31.823 0.095 0.000 0.993 16 V HN 1.012 nan 8.190 nan 0.000 0.464 17 K N 6.084 126.355 120.400 -0.215 0.000 2.436 17 K HA 0.200 4.522 4.320 0.003 0.000 0.275 17 K C -1.959 174.389 176.600 -0.419 0.000 0.999 17 K CA -0.882 55.111 56.287 -0.490 0.000 0.980 17 K CB 0.371 32.476 32.500 -0.658 0.000 0.919 17 K HN 0.369 nan 8.250 nan 0.000 0.484 18 P HA -0.087 nan 4.420 nan 0.000 0.245 18 P C 0.598 177.814 177.300 -0.140 0.000 1.212 18 P CA 0.730 63.687 63.100 -0.239 0.000 0.774 18 P CB 0.015 31.623 31.700 -0.154 0.000 0.999 19 T N -3.811 110.647 114.554 -0.161 0.000 3.081 19 T HA 0.138 4.489 4.350 0.003 0.000 0.250 19 T C 0.697 175.383 174.700 -0.023 0.000 1.100 19 T CA -0.156 61.925 62.100 -0.032 0.000 1.038 19 T CB -0.461 68.430 68.868 0.039 0.000 0.962 19 T HN -0.179 nan 8.240 nan 0.000 0.516 20 L N 3.443 124.639 121.223 -0.045 0.000 2.417 20 L HA 0.426 4.768 4.340 0.003 0.000 0.268 20 L C 0.946 177.818 176.870 0.002 0.000 1.158 20 L CA -0.133 54.700 54.840 -0.011 0.000 0.819 20 L CB 1.044 43.101 42.059 -0.003 0.000 1.112 20 L HN 0.392 nan 8.230 nan 0.000 0.458 21 S N 0.665 116.374 115.700 0.016 0.000 2.593 21 S HA 0.101 4.573 4.470 0.003 0.000 0.269 21 S C 1.079 175.700 174.600 0.035 0.000 1.334 21 S CA -0.259 57.954 58.200 0.021 0.000 1.015 21 S CB 0.736 63.949 63.200 0.022 0.000 0.912 21 S HN 0.623 nan 8.310 nan 0.000 0.541 22 E N 1.232 121.453 120.200 0.035 0.000 2.136 22 E HA -0.246 4.106 4.350 0.003 0.000 0.202 22 E C 1.561 178.204 176.600 0.071 0.000 1.019 22 E CA 2.339 58.771 56.400 0.053 0.000 0.819 22 E CB -0.447 29.277 29.700 0.040 0.000 0.739 22 E HN 0.849 nan 8.360 nan 0.000 0.458 23 E N 0.078 120.309 120.200 0.052 0.000 2.106 23 E HA -0.128 4.224 4.350 0.003 0.000 0.192 23 E C 2.084 178.716 176.600 0.054 0.000 0.984 23 E CA 1.343 57.772 56.400 0.049 0.000 0.806 23 E CB -0.112 29.607 29.700 0.032 0.000 0.750 23 E HN 0.407 nan 8.360 nan 0.000 0.458 24 E N 0.181 120.411 120.200 0.050 0.000 2.072 24 E HA -0.154 4.198 4.350 0.003 0.000 0.191 24 E C 2.030 178.679 176.600 0.081 0.000 0.985 24 E CA 1.046 57.476 56.400 0.049 0.000 0.801 24 E CB -0.095 29.626 29.700 0.034 0.000 0.750 24 E HN 0.256 nan 8.360 nan 0.000 0.452 25 M N 0.595 120.268 119.600 0.120 0.000 2.086 25 M HA -0.176 4.306 4.480 0.003 0.000 0.261 25 M C 2.144 178.585 176.300 0.236 0.000 1.067 25 M CA 1.294 56.731 55.300 0.228 0.000 1.116 25 M CB -0.045 32.709 32.600 0.257 0.000 1.348 25 M HN -0.116 nan 8.290 nan 0.000 0.407 26 K N 0.326 120.844 120.400 0.197 0.000 2.097 26 K HA -0.158 4.164 4.320 0.003 0.000 0.206 26 K C 1.954 178.586 176.600 0.054 0.000 1.049 26 K CA 1.302 57.672 56.287 0.139 0.000 0.933 26 K CB -0.400 32.182 32.500 0.138 0.000 0.717 26 K HN 0.148 nan 8.250 nan 0.000 0.442 27 K N 1.899 122.327 120.400 0.047 0.000 2.026 27 K HA -0.179 4.143 4.320 0.003 0.000 0.208 27 K C 2.028 178.632 176.600 0.007 0.000 1.048 27 K CA 1.728 58.024 56.287 0.015 0.000 0.929 27 K CB -0.202 32.308 32.500 0.016 0.000 0.713 27 K HN -0.074 nan 8.250 nan 0.000 0.439 28 K N -0.497 119.924 120.400 0.035 0.000 2.059 28 K HA -0.198 4.124 4.320 0.003 0.000 0.212 28 K C 1.956 178.596 176.600 0.068 0.000 1.050 28 K CA 1.845 58.160 56.287 0.047 0.000 0.927 28 K CB -0.587 31.986 32.500 0.122 0.000 0.714 28 K HN 0.183 nan 8.250 nan 0.000 0.447 29 F N 2.054 121.857 119.950 -0.245 0.000 2.095 29 F HA -0.184 4.345 4.527 0.003 0.000 0.298 29 F C 1.937 177.628 175.800 -0.180 0.000 1.104 29 F CA 1.639 59.424 58.000 -0.359 0.000 1.232 29 F CB -0.451 37.945 39.000 -1.006 0.000 0.987 29 F HN 0.133 nan 8.300 nan 0.000 0.475 30 E N 0.218 120.318 120.200 -0.167 0.000 2.110 30 E HA -0.235 4.117 4.350 0.003 0.000 0.193 30 E C 2.210 178.725 176.600 -0.141 0.000 0.988 30 E CA 1.298 57.567 56.400 -0.219 0.000 0.804 30 E CB -0.605 29.016 29.700 -0.133 0.000 0.745 30 E HN 0.607 nan 8.360 nan 0.000 0.458 31 Q N 0.136 119.886 119.800 -0.083 0.000 2.119 31 Q HA -0.086 4.256 4.340 0.003 0.000 0.201 31 Q C 2.324 178.282 176.000 -0.069 0.000 0.972 31 Q CA 1.104 56.869 55.803 -0.064 0.000 0.847 31 Q CB 0.066 28.769 28.738 -0.058 0.000 0.903 31 Q HN 0.100 nan 8.270 nan 0.000 0.433 32 V N 0.834 120.684 119.914 -0.106 0.000 2.307 32 V HA -0.253 3.869 4.120 0.003 0.000 0.245 32 V C 1.981 178.034 176.094 -0.069 0.000 1.045 32 V CA 1.753 63.961 62.300 -0.153 0.000 1.024 32 V CB -0.343 31.328 31.823 -0.253 0.000 0.651 32 V HN 0.241 nan 8.190 nan 0.000 0.449 33 K N -0.294 120.035 120.400 -0.118 0.000 2.103 33 K HA -0.217 4.105 4.320 0.003 0.000 0.207 33 K C 2.222 178.761 176.600 -0.101 0.000 1.048 33 K CA 1.565 57.764 56.287 -0.147 0.000 0.930 33 K CB -0.122 32.206 32.500 -0.287 0.000 0.716 33 K HN 0.291 nan 8.250 nan 0.000 0.444 34 E N -0.132 120.023 120.200 -0.076 0.000 2.112 34 E HA -0.086 4.266 4.350 0.003 0.000 0.190 34 E C 1.489 178.069 176.600 -0.033 0.000 0.979 34 E CA 0.659 57.023 56.400 -0.059 0.000 0.814 34 E CB -0.140 29.529 29.700 -0.053 0.000 0.762 34 E HN 0.251 nan 8.360 nan 0.000 0.460 35 F N 0.587 120.448 119.950 -0.149 0.000 2.095 35 F HA -0.180 4.348 4.527 0.003 0.000 0.298 35 F C 1.875 177.567 175.800 -0.181 0.000 1.104 35 F CA 1.591 59.500 58.000 -0.152 0.000 1.232 35 F CB -0.161 38.739 39.000 -0.166 0.000 0.987 35 F HN -0.002 nan 8.300 nan 0.000 0.475 36 I N 0.376 120.961 120.570 0.025 0.000 2.163 36 I HA -0.342 3.830 4.170 0.003 0.000 0.243 36 I C 2.341 178.319 176.117 -0.231 0.000 1.085 36 I CA 1.679 62.854 61.300 -0.209 0.000 1.347 36 I CB -0.563 37.201 38.000 -0.394 0.000 1.044 36 I HN 0.113 nan 8.210 nan 0.000 0.408 37 K N 0.273 120.578 120.400 -0.159 0.000 2.063 37 K HA -0.266 4.056 4.320 0.003 0.000 0.208 37 K C 2.171 178.686 176.600 -0.141 0.000 1.048 37 K CA 1.456 57.672 56.287 -0.118 0.000 0.928 37 K CB -0.197 32.251 32.500 -0.086 0.000 0.713 37 K HN 0.298 nan 8.250 nan 0.000 0.442 38 Q N 1.062 120.747 119.800 -0.192 0.000 2.045 38 Q HA -0.178 4.164 4.340 0.003 0.000 0.206 38 Q C 1.060 176.920 176.000 -0.234 0.000 0.991 38 Q CA 1.615 57.286 55.803 -0.220 0.000 0.851 38 Q CB 0.207 28.764 28.738 -0.302 0.000 0.911 38 Q HN 0.042 nan 8.270 nan 0.000 0.418 39 K N -0.926 119.285 120.400 -0.314 0.000 2.505 39 K HA 0.075 4.397 4.320 0.003 0.000 0.192 39 K C 0.556 177.071 176.600 -0.143 0.000 1.025 39 K CA 0.797 56.923 56.287 -0.269 0.000 1.086 39 K CB 0.590 32.871 32.500 -0.364 0.000 0.840 39 K HN 0.482 nan 8.250 nan 0.000 0.514 40 G N 0.876 109.611 108.800 -0.108 0.000 2.141 40 G HA2 -0.181 3.781 3.960 0.003 0.000 0.195 40 G HA3 -0.181 3.781 3.960 0.003 0.000 0.195 40 G C 0.225 175.126 174.900 0.000 0.000 1.012 40 G CA -0.209 44.863 45.100 -0.047 0.000 0.696 40 G HN 0.476 nan 8.290 nan 0.000 0.508 41 G N -0.623 108.171 108.800 -0.010 0.000 2.388 41 G HA2 0.632 4.594 3.960 0.003 0.000 0.330 41 G HA3 0.632 4.594 3.960 0.003 0.000 0.330 41 G C -0.568 174.381 174.900 0.081 0.000 1.142 41 G CA -0.174 44.981 45.100 0.092 0.000 0.908 41 G HN 0.378 nan 8.290 nan 0.000 0.473 42 E N 1.882 122.175 120.200 0.156 0.000 2.133 42 E HA 0.272 4.624 4.350 0.003 0.000 0.274 42 E C -0.041 176.682 176.600 0.205 0.000 0.930 42 E CA -0.808 55.668 56.400 0.127 0.000 0.770 42 E CB 0.898 30.657 29.700 0.098 0.000 1.104 42 E HN 0.180 nan 8.360 nan 0.000 0.403 43 I N 6.769 127.432 120.570 0.155 0.000 2.505 43 I HA -0.028 4.144 4.170 0.003 0.000 0.287 43 I C 0.989 177.225 176.117 0.198 0.000 1.104 43 I CA 0.510 61.925 61.300 0.193 0.000 1.387 43 I CB 0.489 38.544 38.000 0.091 0.000 1.404 43 I HN 0.793 nan 8.210 nan 0.000 0.528 44 L N 6.795 128.180 121.223 0.270 0.000 2.515 44 L HA 0.165 4.507 4.340 0.003 0.000 0.223 44 L C -0.120 176.954 176.870 0.339 0.000 1.079 44 L CA 0.241 55.240 54.840 0.266 0.000 0.857 44 L CB 0.119 42.345 42.059 0.280 0.000 1.050 44 L HN 0.540 nan 8.230 nan 0.000 0.476 45 Y N 0.776 121.185 120.300 0.183 0.000 2.620 45 Y HA 0.370 4.921 4.550 0.002 0.000 0.331 45 Y C -1.640 174.403 175.900 0.240 0.000 1.173 45 Y CA -1.541 56.668 58.100 0.180 0.000 1.076 45 Y CB 1.248 39.809 38.460 0.168 0.000 1.336 45 Y HN 0.149 nan 8.280 nan 0.000 0.459 46 E N 2.742 122.608 120.200 -0.557 0.000 2.363 46 E HA 0.552 4.904 4.350 0.003 0.000 0.281 46 E C -2.014 174.376 176.600 -0.350 0.000 0.953 46 E CA -1.030 55.278 56.400 -0.153 0.000 0.778 46 E CB 2.692 32.501 29.700 0.181 0.000 1.220 46 E HN 0.616 nan 8.360 nan 0.000 0.431 47 E N 1.169 121.370 120.200 0.002 0.000 2.272 47 E HA 0.234 4.586 4.350 0.003 0.000 0.269 47 E C -1.740 174.893 176.600 0.055 0.000 0.877 47 E CA -0.914 55.475 56.400 -0.019 0.000 0.755 47 E CB 2.040 31.817 29.700 0.129 0.000 1.192 47 E HN 0.426 nan 8.360 nan 0.000 0.422 48 D N 2.219 122.575 120.400 -0.074 0.000 2.280 48 D HA 0.146 4.788 4.640 0.003 0.000 0.236 48 D C -0.552 175.562 176.300 -0.310 0.000 1.082 48 D CA -0.351 53.579 54.000 -0.117 0.000 0.834 48 D CB 0.580 41.382 40.800 0.003 0.000 1.100 48 D HN 0.504 nan 8.370 nan 0.000 0.486 49 W N 3.151 124.289 121.300 -0.270 0.000 3.220 49 W HA 0.310 4.973 4.660 0.004 0.000 0.328 49 W C 1.517 177.914 176.519 -0.204 0.000 1.205 49 W CA 0.430 57.659 57.345 -0.194 0.000 1.773 49 W CB 0.166 29.520 29.460 -0.175 0.000 1.086 49 W HN 0.723 nan 8.180 nan 0.000 0.622 50 G N 1.318 110.026 108.800 -0.152 0.000 2.641 50 G HA2 -0.297 3.665 3.960 0.003 0.000 0.254 50 G HA3 -0.297 3.665 3.960 0.003 0.000 0.254 50 G C -0.008 174.843 174.900 -0.082 0.000 1.315 50 G CA -0.413 44.601 45.100 -0.143 0.000 0.907 50 G HN -0.139 nan 8.290 nan 0.000 0.572 51 M N 0.767 120.335 119.600 -0.052 0.000 2.200 51 M HA 0.445 4.927 4.480 0.003 0.000 0.355 51 M C 0.918 177.237 176.300 0.031 0.000 1.283 51 M CA 0.678 55.968 55.300 -0.018 0.000 1.124 51 M CB 0.659 33.245 32.600 -0.023 0.000 1.625 51 M HN 0.564 nan 8.290 nan 0.000 0.463 52 R N 1.153 121.703 120.500 0.083 0.000 2.686 52 R HA 0.386 4.728 4.340 0.003 0.000 0.283 52 R C -0.640 175.703 176.300 0.072 0.000 0.978 52 R CA -0.853 55.287 56.100 0.067 0.000 0.897 52 R CB 2.428 32.744 30.300 0.026 0.000 1.192 52 R HN 0.607 nan 8.270 nan 0.000 0.457 53 Q N 2.089 121.902 119.800 0.021 0.000 2.332 53 Q HA 0.184 4.526 4.340 0.003 0.000 0.263 53 Q C -0.638 175.372 176.000 0.016 0.000 0.979 53 Q CA -0.028 55.785 55.803 0.016 0.000 0.885 53 Q CB 0.746 29.476 28.738 -0.013 0.000 1.218 53 Q HN 0.392 nan 8.270 nan 0.000 0.405 54 L N 2.307 123.553 121.223 0.038 0.000 2.395 54 L HA 0.188 4.530 4.340 0.003 0.000 0.269 54 L C 1.139 177.963 176.870 -0.075 0.000 1.133 54 L CA -0.252 54.608 54.840 0.033 0.000 0.812 54 L CB 0.903 43.010 42.059 0.080 0.000 1.125 54 L HN 0.846 nan 8.230 nan 0.000 0.452 55 A N 2.736 125.462 122.820 -0.157 0.000 1.902 55 A HA -0.078 4.244 4.320 0.003 0.000 0.217 55 A C 0.161 177.320 177.584 -0.707 0.000 1.181 55 A CA 1.510 53.289 52.037 -0.429 0.000 0.623 55 A CB -0.169 18.576 19.000 -0.425 0.000 0.818 55 A HN 0.571 nan 8.150 nan 0.000 0.443 56 Y N -1.514 118.797 120.300 0.019 0.000 2.553 56 Y HA 0.487 5.039 4.550 0.003 0.000 0.347 56 Y C -2.415 173.505 175.900 0.033 0.000 1.019 56 Y CA -3.137 54.974 58.100 0.018 0.000 1.032 56 Y CB 1.092 39.556 38.460 0.007 0.000 1.284 56 Y HN -0.005 nan 8.280 nan 0.000 0.466 57 P HA 0.310 nan 4.420 nan 0.000 0.272 57 P C -0.796 176.580 177.300 0.127 0.000 1.230 57 P CA 0.210 63.391 63.100 0.135 0.000 0.788 57 P CB 1.343 33.097 31.700 0.091 0.000 0.949 58 I N 1.610 122.269 120.570 0.148 0.000 2.497 58 I HA 0.123 4.294 4.170 0.003 0.000 0.284 58 I C 0.327 176.567 176.117 0.205 0.000 1.060 58 I CA -0.480 60.913 61.300 0.155 0.000 1.071 58 I CB 1.408 39.503 38.000 0.158 0.000 1.216 58 I HN 0.441 nan 8.210 nan 0.000 0.442 59 Q N 5.256 125.116 119.800 0.100 0.000 2.457 59 Q HA -0.231 4.111 4.340 0.003 0.000 0.283 59 Q C -0.078 175.751 176.000 -0.285 0.000 1.234 59 Q CA 0.626 56.434 55.803 0.009 0.000 0.877 59 Q CB -1.125 27.712 28.738 0.164 0.000 1.250 59 Q HN 0.736 nan 8.270 nan 0.000 0.481 60 K N -2.316 117.958 120.400 -0.209 0.000 3.230 60 K HA -0.191 4.131 4.320 0.003 0.000 0.285 60 K C -0.856 175.496 176.600 -0.413 0.000 1.196 60 K CA 1.106 57.215 56.287 -0.296 0.000 0.838 60 K CB -1.366 30.930 32.500 -0.340 0.000 1.262 60 K HN 0.241 nan 8.250 nan 0.000 0.492 61 F N 0.221 120.186 119.950 0.026 0.000 2.480 61 F HA 0.344 4.873 4.527 0.004 0.000 0.329 61 F C 1.373 177.188 175.800 0.026 0.000 1.091 61 F CA -1.093 56.920 58.000 0.022 0.000 0.972 61 F CB 1.040 40.051 39.000 0.017 0.000 1.150 61 F HN -0.150 nan 8.300 nan 0.000 0.467 62 N N 0.947 119.781 118.700 0.223 0.000 2.227 62 N HA 0.104 4.846 4.740 0.003 0.000 0.196 62 N C -0.477 175.096 175.510 0.105 0.000 1.142 62 N CA 0.219 53.346 53.050 0.128 0.000 0.887 62 N CB 0.371 38.910 38.487 0.086 0.000 1.022 62 N HN 0.520 nan 8.380 nan 0.000 0.500 63 N N 0.232 119.002 118.700 0.116 0.000 2.509 63 N HA 0.692 5.434 4.740 0.003 0.000 0.280 63 N C -1.119 174.399 175.510 0.013 0.000 1.306 63 N CA -0.394 52.694 53.050 0.064 0.000 0.782 63 N CB 2.819 41.333 38.487 0.044 0.000 1.493 63 N HN -0.055 nan 8.380 nan 0.000 0.498 64 A N 0.474 123.284 122.820 -0.016 0.000 2.608 64 A HA 0.564 4.886 4.320 0.003 0.000 0.292 64 A C -1.376 176.113 177.584 -0.159 0.000 1.066 64 A CA -0.618 51.331 52.037 -0.147 0.000 0.676 64 A CB 1.532 20.383 19.000 -0.248 0.000 1.277 64 A HN 0.549 nan 8.150 nan 0.000 0.413 65 R N 0.642 120.987 120.500 -0.259 0.000 2.202 65 R HA 0.572 4.914 4.340 0.003 0.000 0.334 65 R C -2.006 173.967 176.300 -0.546 0.000 1.036 65 R CA -0.096 55.806 56.100 -0.329 0.000 0.878 65 R CB -0.388 29.732 30.300 -0.300 0.000 1.067 65 R HN 0.556 nan 8.270 nan 0.000 0.457 66 Y N 4.976 124.966 120.300 -0.518 0.000 2.328 66 Y HA 0.416 4.967 4.550 0.003 0.000 0.337 66 Y C -0.560 174.878 175.900 -0.771 0.000 1.008 66 Y CA -0.115 57.683 58.100 -0.504 0.000 1.129 66 Y CB 0.987 39.285 38.460 -0.270 0.000 1.185 66 Y HN 0.451 nan 8.280 nan 0.000 0.476 67 F N 3.368 123.004 119.950 -0.524 0.000 2.579 67 F HA 0.675 5.203 4.527 0.003 0.000 0.324 67 F C -0.748 174.841 175.800 -0.351 0.000 1.058 67 F CA -1.129 56.463 58.000 -0.680 0.000 0.944 67 F CB 1.762 39.890 39.000 -1.453 0.000 1.245 67 F HN 0.226 nan 8.300 nan 0.000 0.477 68 L N 2.322 123.634 121.223 0.147 0.000 2.436 68 L HA 0.864 5.206 4.340 0.003 0.000 0.268 68 L C -1.910 175.230 176.870 0.449 0.000 0.974 68 L CA -0.695 54.337 54.840 0.320 0.000 0.826 68 L CB 1.937 44.219 42.059 0.371 0.000 1.291 68 L HN 0.522 nan 8.230 nan 0.000 0.406 69 V N 4.573 124.801 119.914 0.524 0.000 2.760 69 V HA 0.525 4.647 4.120 0.003 0.000 0.309 69 V C -1.033 175.390 176.094 0.548 0.000 1.077 69 V CA -0.223 62.402 62.300 0.540 0.000 0.910 69 V CB 2.371 34.536 31.823 0.570 0.000 1.008 69 V HN 0.905 nan 8.190 nan 0.000 0.424 70 Q N 5.360 125.471 119.800 0.518 0.000 2.306 70 Q HA 0.766 5.108 4.340 0.003 0.000 0.265 70 Q C -1.352 174.954 176.000 0.510 0.000 1.022 70 Q CA -0.458 55.617 55.803 0.454 0.000 0.853 70 Q CB 2.644 31.604 28.738 0.371 0.000 1.327 70 Q HN 0.726 nan 8.270 nan 0.000 0.449 71 F N -1.518 118.601 119.950 0.280 0.000 2.713 71 F HA 0.641 5.170 4.527 0.002 0.000 0.311 71 F C -1.634 174.287 175.800 0.202 0.000 1.141 71 F CA -1.336 56.798 58.000 0.222 0.000 0.939 71 F CB 1.221 40.333 39.000 0.187 0.000 1.325 71 F HN 0.380 nan 8.300 nan 0.000 0.453 72 K N 0.604 121.128 120.400 0.206 0.000 2.318 72 K HA 0.856 5.178 4.320 0.003 0.000 0.249 72 K C -1.453 175.209 176.600 0.103 0.000 0.942 72 K CA -0.715 55.508 56.287 -0.106 0.000 0.808 72 K CB 2.339 34.581 32.500 -0.429 0.000 1.189 72 K HN 0.967 nan 8.250 nan 0.000 0.428 73 T N 0.197 114.779 114.554 0.047 0.000 2.886 73 T HA 0.154 4.506 4.350 0.003 0.000 0.330 73 T C -0.615 174.121 174.700 0.060 0.000 1.488 73 T CA -0.609 61.564 62.100 0.122 0.000 1.054 73 T CB 1.733 70.761 68.868 0.267 0.000 1.348 73 T HN 0.743 nan 8.240 nan 0.000 0.489 74 E N 1.385 121.605 120.200 0.033 0.000 2.479 74 E HA 0.059 4.411 4.350 0.003 0.000 0.193 74 E C 0.189 176.817 176.600 0.046 0.000 1.049 74 E CA -0.204 56.207 56.400 0.019 0.000 0.870 74 E CB 0.224 29.919 29.700 -0.009 0.000 0.944 74 E HN 0.313 nan 8.360 nan 0.000 0.492 75 N N 2.722 121.459 118.700 0.061 0.000 2.402 75 N HA 0.020 4.762 4.740 0.003 0.000 0.252 75 N C -1.574 173.976 175.510 0.065 0.000 1.118 75 N CA -1.779 51.298 53.050 0.045 0.000 0.945 75 N CB 1.070 39.569 38.487 0.019 0.000 1.147 75 N HN -0.073 nan 8.380 nan 0.000 0.495 76 P HA -0.060 nan 4.420 nan 0.000 0.229 76 P C 0.573 177.901 177.300 0.047 0.000 1.160 76 P CA 0.808 63.960 63.100 0.088 0.000 0.777 76 P CB 0.643 32.394 31.700 0.084 0.000 0.814 77 Q N -0.700 119.114 119.800 0.023 0.000 2.403 77 Q HA 0.135 4.477 4.340 0.003 0.000 0.203 77 Q C 2.052 178.052 176.000 0.000 0.000 0.932 77 Q CA -0.040 55.769 55.803 0.010 0.000 0.945 77 Q CB -0.300 28.440 28.738 0.003 0.000 1.045 77 Q HN 0.348 nan 8.270 nan 0.000 0.511 78 L N 1.185 122.398 121.223 -0.017 0.000 2.017 78 L HA -0.151 4.191 4.340 0.003 0.000 0.208 78 L C -0.774 176.104 176.870 0.014 0.000 1.073 78 L CA 1.435 56.273 54.840 -0.003 0.000 0.745 78 L CB -0.935 41.139 42.059 0.026 0.000 0.894 78 L HN 0.138 nan 8.230 nan 0.000 0.432 79 P HA -0.137 nan 4.420 nan 0.000 0.217 79 P C 0.887 178.226 177.300 0.065 0.000 1.150 79 P CA 1.382 64.462 63.100 -0.033 0.000 0.832 79 P CB -0.079 31.516 31.700 -0.174 0.000 0.787 80 N N -0.556 118.177 118.700 0.055 0.000 2.084 80 N HA -0.175 4.567 4.740 0.003 0.000 0.190 80 N C 1.756 177.336 175.510 0.116 0.000 1.030 80 N CA 1.205 54.306 53.050 0.084 0.000 0.849 80 N CB -0.506 38.010 38.487 0.049 0.000 1.012 80 N HN -0.037 nan 8.380 nan 0.000 0.423 81 E N -0.167 120.103 120.200 0.117 0.000 2.058 81 E HA -0.129 4.222 4.350 0.003 0.000 0.194 81 E C 1.733 178.471 176.600 0.231 0.000 0.997 81 E CA 0.735 57.255 56.400 0.200 0.000 0.801 81 E CB -0.402 29.418 29.700 0.200 0.000 0.746 81 E HN 0.274 nan 8.360 nan 0.000 0.450 82 L N 0.701 122.027 121.223 0.172 0.000 2.056 82 L HA -0.098 4.244 4.340 0.003 0.000 0.207 82 L C 1.783 178.585 176.870 -0.115 0.000 1.078 82 L CA 2.238 57.074 54.840 -0.006 0.000 0.749 82 L CB -0.814 41.281 42.059 0.060 0.000 0.901 82 L HN 0.174 nan 8.230 nan 0.000 0.433 83 D N -1.617 118.806 120.400 0.038 0.000 2.123 83 D HA -0.303 4.339 4.640 0.003 0.000 0.196 83 D C 2.053 178.289 176.300 -0.106 0.000 0.992 83 D CA 1.385 55.422 54.000 0.062 0.000 0.833 83 D CB -0.208 40.732 40.800 0.232 0.000 0.954 83 D HN 0.338 nan 8.370 nan 0.000 0.455 84 F N 0.873 120.740 119.950 -0.139 0.000 2.102 84 F HA -0.120 4.408 4.527 0.003 0.000 0.298 84 F C 2.355 177.970 175.800 -0.308 0.000 1.105 84 F CA 1.478 59.376 58.000 -0.170 0.000 1.239 84 F CB -0.708 38.249 39.000 -0.072 0.000 0.991 84 F HN -0.059 nan 8.300 nan 0.000 0.474 85 Q N 0.535 120.154 119.800 -0.301 0.000 2.096 85 Q HA -0.189 4.153 4.340 0.003 0.000 0.204 85 Q C 2.049 177.641 176.000 -0.680 0.000 0.982 85 Q CA 2.349 57.826 55.803 -0.543 0.000 0.850 85 Q CB -0.494 27.736 28.738 -0.846 0.000 0.901 85 Q HN 0.594 nan 8.270 nan 0.000 0.422 86 L N -0.199 120.579 121.223 -0.741 0.000 2.179 86 L HA -0.077 4.264 4.340 0.003 0.000 0.208 86 L C 2.499 178.604 176.870 -1.276 0.000 1.096 86 L CA 1.041 55.375 54.840 -0.843 0.000 0.779 86 L CB -0.518 41.141 42.059 -0.667 0.000 0.922 86 L HN 0.202 nan 8.230 nan 0.000 0.443 87 K N 1.439 120.880 120.400 -1.598 0.000 2.001 87 K HA -0.231 4.090 4.320 0.003 0.000 0.214 87 K C 2.140 178.237 176.600 -0.839 0.000 1.050 87 K CA 2.286 57.672 56.287 -1.503 0.000 0.934 87 K CB -0.246 31.816 32.500 -0.730 0.000 0.718 87 K HN 0.424 nan 8.250 nan 0.000 0.443 88 I N -1.048 119.067 120.570 -0.758 0.000 2.546 88 I HA -0.049 4.123 4.170 0.003 0.000 0.255 88 I C 0.586 176.466 176.117 -0.395 0.000 1.163 88 I CA 0.427 61.396 61.300 -0.551 0.000 1.457 88 I CB -0.367 37.241 38.000 -0.653 0.000 1.092 88 I HN 0.008 nan 8.210 nan 0.000 0.434 89 D N 2.974 123.117 120.400 -0.429 0.000 2.412 89 D HA -0.064 4.578 4.640 0.003 0.000 0.257 89 D C 0.859 177.029 176.300 -0.218 0.000 1.217 89 D CA 0.556 54.377 54.000 -0.299 0.000 0.897 89 D CB 0.961 41.569 40.800 -0.320 0.000 1.132 89 D HN 0.385 nan 8.370 nan 0.000 0.493 90 E N 2.134 122.253 120.200 -0.136 0.000 2.274 90 E HA -0.130 4.222 4.350 0.003 0.000 0.194 90 E C 0.734 177.316 176.600 -0.030 0.000 0.996 90 E CA 0.555 56.915 56.400 -0.066 0.000 0.840 90 E CB 0.383 30.060 29.700 -0.037 0.000 0.772 90 E HN 0.498 nan 8.360 nan 0.000 0.491 91 D N -0.059 120.311 120.400 -0.049 0.000 2.269 91 D HA -0.049 4.592 4.640 0.003 0.000 0.208 91 D C 0.140 176.432 176.300 -0.013 0.000 0.963 91 D CA 0.489 54.469 54.000 -0.033 0.000 0.864 91 D CB 0.357 41.140 40.800 -0.028 0.000 0.936 91 D HN -0.037 nan 8.370 nan 0.000 0.505 92 V N 2.804 122.711 119.914 -0.013 0.000 2.348 92 V HA 0.153 4.275 4.120 0.003 0.000 0.270 92 V C 1.355 177.548 176.094 0.164 0.000 1.037 92 V CA -0.333 62.011 62.300 0.073 0.000 0.872 92 V CB 1.266 33.087 31.823 -0.002 0.000 1.002 92 V HN 0.075 nan 8.190 nan 0.000 0.464 93 I N 1.733 122.415 120.570 0.186 0.000 3.956 93 I HA 0.501 4.672 4.170 0.003 0.000 0.333 93 I C 0.727 177.009 176.117 0.275 0.000 1.302 93 I CA 0.224 61.663 61.300 0.231 0.000 1.122 93 I CB 0.160 38.228 38.000 0.113 0.000 1.013 93 I HN 0.489 nan 8.210 nan 0.000 0.405 94 R N 1.439 122.137 120.500 0.331 0.000 2.561 94 R HA 0.430 4.772 4.340 0.003 0.000 0.266 94 R C -2.477 174.056 176.300 0.388 0.000 1.091 94 R CA -0.535 55.651 56.100 0.144 0.000 0.927 94 R CB 1.652 31.935 30.300 -0.029 0.000 1.240 94 R HN 0.413 nan 8.270 nan 0.000 0.449 95 W N 4.081 125.435 121.300 0.090 0.000 3.256 95 W HA 0.673 5.334 4.660 0.003 0.000 0.324 95 W C -2.089 174.507 176.519 0.127 0.000 1.196 95 W CA -0.982 56.445 57.345 0.136 0.000 1.206 95 W CB 1.069 30.572 29.460 0.072 0.000 1.385 95 W HN 0.256 nan 8.180 nan 0.000 0.522 96 L N 4.037 125.414 121.223 0.257 0.000 2.505 96 L HA 0.448 4.790 4.340 0.003 0.000 0.266 96 L C -0.902 176.111 176.870 0.239 0.000 0.954 96 L CA -0.918 54.015 54.840 0.155 0.000 0.852 96 L CB 1.844 43.964 42.059 0.102 0.000 1.282 96 L HN 0.546 nan 8.230 nan 0.000 0.403 97 N N 4.031 122.862 118.700 0.219 0.000 2.314 97 N HA 0.708 5.449 4.740 0.003 0.000 0.294 97 N C -1.244 174.390 175.510 0.206 0.000 1.029 97 N CA -0.430 52.767 53.050 0.246 0.000 0.845 97 N CB 3.089 41.729 38.487 0.256 0.000 1.321 97 N HN 0.394 nan 8.380 nan 0.000 0.481 98 I N 1.064 121.768 120.570 0.222 0.000 2.498 98 I HA 0.181 4.352 4.170 0.003 0.000 0.290 98 I C 0.127 176.369 176.117 0.208 0.000 1.032 98 I CA -0.527 60.877 61.300 0.173 0.000 1.073 98 I CB 2.431 40.508 38.000 0.128 0.000 1.251 98 I HN 0.270 nan 8.210 nan 0.000 0.426 99 Q N 6.461 126.363 119.800 0.169 0.000 2.288 99 Q HA 0.630 4.972 4.340 0.003 0.000 0.254 99 Q C -0.929 175.052 176.000 -0.031 0.000 0.932 99 Q CA -0.425 55.393 55.803 0.024 0.000 0.902 99 Q CB 1.325 30.057 28.738 -0.009 0.000 1.203 99 Q HN 0.665 nan 8.270 nan 0.000 0.415 100 I N -0.660 119.854 120.570 -0.092 0.000 3.067 100 I HA 0.582 4.754 4.170 0.003 0.000 0.312 100 I C -0.847 175.219 176.117 -0.086 0.000 1.073 100 I CA -1.354 59.911 61.300 -0.058 0.000 1.016 100 I CB 1.855 39.837 38.000 -0.029 0.000 1.227 100 I HN 0.360 nan 8.210 nan 0.000 0.456 101 K N 1.087 121.428 120.400 -0.099 0.000 2.107 101 K HA 0.143 4.465 4.320 0.003 0.000 0.251 101 K C 0.700 177.128 176.600 -0.285 0.000 1.012 101 K CA -0.312 55.887 56.287 -0.146 0.000 0.920 101 K CB 1.150 33.577 32.500 -0.121 0.000 1.033 101 K HN 0.714 nan 8.250 nan 0.000 0.478 102 E N 0.757 120.682 120.200 -0.458 0.000 2.153 102 E HA -0.187 4.165 4.350 0.003 0.000 0.194 102 E C 1.360 177.701 176.600 -0.431 0.000 0.988 102 E CA 1.562 57.482 56.400 -0.801 0.000 0.811 102 E CB 0.151 29.405 29.700 -0.743 0.000 0.746 102 E HN 0.620 nan 8.360 nan 0.000 0.466 103 S N -0.306 115.235 115.700 -0.265 0.000 2.522 103 S HA -0.035 4.437 4.470 0.003 0.000 0.227 103 S C 1.303 175.814 174.600 -0.149 0.000 0.986 103 S CA 0.473 58.568 58.200 -0.175 0.000 0.929 103 S CB 0.008 63.132 63.200 -0.128 0.000 0.769 103 S HN 0.278 nan 8.310 nan 0.000 0.529 104 E N 0.909 121.014 120.200 -0.158 0.000 2.479 104 E HA 0.160 4.512 4.350 0.003 0.000 0.193 104 E C -0.458 176.066 176.600 -0.126 0.000 1.049 104 E CA -0.153 56.176 56.400 -0.117 0.000 0.870 104 E CB 0.396 30.044 29.700 -0.086 0.000 0.944 104 E HN 0.343 nan 8.360 nan 0.000 0.492 105 V N 2.555 122.376 119.914 -0.155 0.000 2.572 105 V HA 0.014 4.136 4.120 0.003 0.000 0.291 105 V C 0.435 176.417 176.094 -0.187 0.000 1.039 105 V CA 0.383 62.608 62.300 -0.126 0.000 1.055 105 V CB 0.783 32.551 31.823 -0.092 0.000 0.969 105 V HN 0.080 nan 8.190 nan 0.000 0.482 106 K N 3.958 124.147 120.400 -0.352 0.000 2.267 106 K HA 0.772 5.094 4.320 0.003 0.000 0.236 106 K C -0.458 175.881 176.600 -0.436 0.000 1.030 106 K CA -0.963 55.000 56.287 -0.540 0.000 0.930 106 K CB 1.579 33.497 32.500 -0.970 0.000 1.182 106 K HN 0.782 nan 8.250 nan 0.000 0.474 107 K N 0.165 120.420 120.400 -0.242 0.000 2.555 107 K HA 0.435 4.757 4.320 0.003 0.000 0.279 107 K C -1.584 175.148 176.600 0.221 0.000 0.986 107 K CA -0.695 55.659 56.287 0.111 0.000 0.880 107 K CB 1.794 34.346 32.500 0.086 0.000 1.474 107 K HN 0.888 nan 8.250 nan 0.000 0.433 108 N N 0.000 118.858 118.700 0.263 0.000 1.763 108 N HA 0.000 4.742 4.740 0.003 0.000 0.220 108 N CA 0.000 53.154 53.050 0.174 0.000 0.885 108 N CB 0.000 38.576 38.487 0.149 0.000 1.341 108 N HN 0.000 nan 8.380 nan 0.000 0.667