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 1kyo_1_W DATA FIRST_RESID 1 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPXKYI PGTKMAFGGL KKEKDRNDLI DATA SEQUENCE TYLKKACE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.754 174.700 0.090 0.000 1.109 1 T CA 0.000 62.147 62.100 0.079 0.000 1.349 1 T CB 0.000 68.906 68.868 0.063 0.000 0.612 2 E N 3.334 123.608 120.200 0.124 0.000 3.786 2 E HA 0.508 4.858 4.350 -0.000 0.000 0.215 2 E C -1.227 175.504 176.600 0.218 0.000 1.188 2 E CA -0.426 56.049 56.400 0.126 0.000 1.248 2 E CB 0.903 30.665 29.700 0.103 0.000 1.260 2 E HN 0.435 nan 8.360 nan 0.000 0.426 3 F N 1.295 121.255 119.950 0.017 0.000 2.623 3 F HA 0.416 4.943 4.527 -0.000 0.000 0.323 3 F C -1.787 174.014 175.800 0.002 0.000 1.158 3 F CA -0.839 57.169 58.000 0.013 0.000 1.030 3 F CB 1.190 40.197 39.000 0.011 0.000 1.280 3 F HN -0.265 nan 8.300 nan 0.000 0.474 4 K N 4.604 124.572 120.400 -0.719 0.000 2.316 4 K HA 0.753 5.073 4.320 -0.000 0.000 0.251 4 K C -0.965 175.110 176.600 -0.875 0.000 0.934 4 K CA -0.901 55.040 56.287 -0.577 0.000 0.802 4 K CB 1.982 34.315 32.500 -0.278 0.000 1.171 4 K HN 0.694 nan 8.250 nan 0.000 0.426 5 A N 2.255 124.742 122.820 -0.555 0.000 2.410 5 A HA 0.479 4.799 4.320 -0.000 0.000 0.292 5 A C 0.812 178.267 177.584 -0.214 0.000 1.232 5 A CA 0.240 52.048 52.037 -0.382 0.000 0.893 5 A CB -0.376 18.522 19.000 -0.171 0.000 1.131 5 A HN 0.755 nan 8.150 nan 0.000 0.530 6 G N 1.476 110.174 108.800 -0.170 0.000 2.928 6 G HA2 0.447 4.407 3.960 -0.000 0.000 0.163 6 G HA3 0.447 4.407 3.960 -0.000 0.000 0.163 6 G C 0.469 175.354 174.900 -0.025 0.000 1.573 6 G CA 0.469 45.522 45.100 -0.077 0.000 1.084 6 G HN 1.371 nan 8.290 nan 0.000 0.569 7 S N -1.536 114.169 115.700 0.008 0.000 2.501 7 S HA 0.604 5.074 4.470 -0.000 0.000 0.301 7 S C 0.719 175.360 174.600 0.067 0.000 1.096 7 S CA 0.238 58.453 58.200 0.026 0.000 1.063 7 S CB 1.905 65.115 63.200 0.015 0.000 1.042 7 S HN 1.127 nan 8.310 nan 0.000 0.494 8 A N 1.898 124.768 122.820 0.084 0.000 2.169 8 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 8 A C 1.929 179.593 177.584 0.133 0.000 1.153 8 A CA 0.749 52.882 52.037 0.159 0.000 0.756 8 A CB -0.438 18.644 19.000 0.136 0.000 0.813 8 A HN 0.888 nan 8.150 nan 0.000 0.471 9 K N -0.582 119.854 120.400 0.059 0.000 2.211 9 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 9 K C 1.874 178.465 176.600 -0.014 0.000 1.052 9 K CA 1.007 57.306 56.287 0.020 0.000 0.973 9 K CB 0.014 32.525 32.500 0.018 0.000 0.766 9 K HN 0.204 nan 8.250 nan 0.000 0.466 10 K N -0.082 120.318 120.400 -0.000 0.000 2.116 10 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 10 K C 1.784 178.369 176.600 -0.026 0.000 1.052 10 K CA 1.281 57.564 56.287 -0.007 0.000 0.952 10 K CB -0.275 32.231 32.500 0.010 0.000 0.729 10 K HN 0.259 nan 8.250 nan 0.000 0.446 11 G N -0.135 108.659 108.800 -0.010 0.000 2.421 11 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 11 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 11 G C 1.548 176.212 174.900 -0.394 0.000 1.143 11 G CA 0.784 45.868 45.100 -0.026 0.000 0.784 11 G HN 0.370 nan 8.290 nan 0.000 0.541 12 A N 1.071 123.547 122.820 -0.574 0.000 1.883 12 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 12 A C 2.682 180.032 177.584 -0.389 0.000 1.186 12 A CA 2.944 54.431 52.037 -0.915 0.000 0.624 12 A CB -1.166 17.610 19.000 -0.372 0.000 0.822 12 A HN 0.539 nan 8.150 nan 0.000 0.444 13 T N -2.700 111.747 114.554 -0.178 0.000 2.942 13 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 13 T C 1.722 176.401 174.700 -0.034 0.000 1.062 13 T CA 1.289 63.348 62.100 -0.069 0.000 1.139 13 T CB -0.385 68.459 68.868 -0.039 0.000 0.883 13 T HN 0.079 nan 8.240 nan 0.000 0.468 14 L N 0.007 121.212 121.223 -0.029 0.000 2.131 14 L HA 0.176 4.516 4.340 -0.000 0.000 0.210 14 L C 2.167 179.058 176.870 0.035 0.000 1.092 14 L CA 1.416 56.267 54.840 0.018 0.000 0.759 14 L CB -0.819 41.266 42.059 0.043 0.000 0.903 14 L HN 0.352 nan 8.230 nan 0.000 0.435 15 F N -0.146 119.718 119.950 -0.143 0.000 2.098 15 F HA -0.162 4.365 4.527 -0.000 0.000 0.294 15 F C 2.395 178.152 175.800 -0.073 0.000 1.107 15 F CA 1.429 59.361 58.000 -0.114 0.000 1.234 15 F CB -0.150 38.731 39.000 -0.198 0.000 1.002 15 F HN -0.126 nan 8.300 nan 0.000 0.472 16 K N -0.312 120.146 120.400 0.098 0.000 2.052 16 K HA -0.259 4.061 4.320 -0.000 0.000 0.215 16 K C 2.075 178.650 176.600 -0.041 0.000 1.053 16 K CA 2.688 59.002 56.287 0.045 0.000 0.934 16 K CB -0.839 31.682 32.500 0.035 0.000 0.717 16 K HN 0.498 nan 8.250 nan 0.000 0.450 17 T N -1.255 113.280 114.554 -0.033 0.000 2.857 17 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 17 T C 1.698 176.382 174.700 -0.028 0.000 1.048 17 T CA 0.752 62.838 62.100 -0.024 0.000 1.139 17 T CB -0.015 68.850 68.868 -0.006 0.000 0.874 17 T HN 0.215 nan 8.240 nan 0.000 0.455 18 R N -0.962 119.512 120.500 -0.044 0.000 2.476 18 R HA 0.437 4.777 4.340 -0.000 0.000 0.276 18 R C 1.060 177.297 176.300 -0.104 0.000 0.941 18 R CA 0.129 56.245 56.100 0.027 0.000 1.088 18 R CB 0.347 30.754 30.300 0.179 0.000 1.216 18 R HN 0.405 nan 8.270 nan 0.000 0.533 19 C N -0.961 118.097 119.300 -0.402 0.000 2.904 19 C HA 0.153 4.613 4.460 -0.000 0.000 0.524 19 C C 1.954 176.517 174.990 -0.712 0.000 1.313 19 C CA -0.414 58.195 59.018 -0.681 0.000 2.614 19 C CB -0.629 26.400 27.740 -1.185 0.000 3.335 19 C HN 0.326 nan 8.230 nan 0.000 0.519 20 L N 1.926 122.622 121.223 -0.880 0.000 2.103 20 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 20 L C 1.773 178.569 176.870 -0.124 0.000 1.080 20 L CA 2.090 56.723 54.840 -0.345 0.000 0.764 20 L CB -0.682 41.342 42.059 -0.058 0.000 0.890 20 L HN 0.328 nan 8.230 nan 0.000 0.435 21 Q N -1.978 117.748 119.800 -0.123 0.000 2.362 21 Q HA 0.020 4.360 4.340 -0.000 0.000 0.215 21 Q C 0.839 176.800 176.000 -0.065 0.000 0.944 21 Q CA 0.793 56.560 55.803 -0.060 0.000 0.964 21 Q CB -0.255 28.460 28.738 -0.039 0.000 0.998 21 Q HN 0.601 nan 8.270 nan 0.000 0.488 22 C N -2.691 116.552 119.300 -0.095 0.000 5.325 22 C HA 0.118 4.578 4.460 -0.000 0.000 0.443 22 C C -0.220 174.589 174.990 -0.301 0.000 1.221 22 C CA -0.395 58.521 59.018 -0.170 0.000 2.364 22 C CB 0.305 27.937 27.740 -0.179 0.000 2.902 22 C HN 0.409 nan 8.230 nan 0.000 0.470 23 H N 1.187 120.215 119.070 -0.070 0.000 2.569 23 H HA 0.538 5.094 4.556 -0.000 0.000 0.357 23 H C -0.516 174.931 175.328 0.198 0.000 1.153 23 H CA 0.505 56.577 56.048 0.040 0.000 1.193 23 H CB 2.016 31.805 29.762 0.046 0.000 1.602 23 H HN 0.357 nan 8.280 nan 0.000 0.523 24 T N -0.722 114.016 114.554 0.308 0.000 2.824 24 T HA 0.279 4.629 4.350 -0.000 0.000 0.282 24 T C 1.208 176.028 174.700 0.199 0.000 0.993 24 T CA -0.822 61.421 62.100 0.239 0.000 0.967 24 T CB 1.323 70.253 68.868 0.105 0.000 0.960 24 T HN 0.374 nan 8.240 nan 0.000 0.441 25 V N -0.786 119.207 119.914 0.131 0.000 3.174 25 V HA 0.198 4.318 4.120 -0.000 0.000 0.254 25 V C 0.546 176.705 176.094 0.109 0.000 1.120 25 V CA -0.029 62.274 62.300 0.006 0.000 1.114 25 V CB -1.096 30.581 31.823 -0.243 0.000 0.756 25 V HN 0.823 nan 8.190 nan 0.000 0.467 26 E N 1.916 122.177 120.200 0.102 0.000 2.392 26 E HA 0.344 4.694 4.350 -0.000 0.000 0.259 26 E C 0.083 176.661 176.600 -0.036 0.000 1.108 26 E CA -0.651 55.802 56.400 0.089 0.000 0.916 26 E CB 0.343 30.050 29.700 0.012 0.000 0.989 26 E HN 0.416 nan 8.360 nan 0.000 0.432 27 K N 0.746 120.903 120.400 -0.404 0.000 2.494 27 K HA 0.226 4.545 4.320 -0.000 0.000 0.273 27 K C 0.579 177.031 176.600 -0.247 0.000 0.970 27 K CA 1.257 57.159 56.287 -0.641 0.000 0.963 27 K CB -0.016 32.112 32.500 -0.620 0.000 0.913 27 K HN 0.698 nan 8.250 nan 0.000 0.502 28 G N 1.275 109.964 108.800 -0.185 0.000 2.545 28 G HA2 0.151 4.111 3.960 -0.000 0.000 0.211 28 G HA3 0.151 4.111 3.960 -0.000 0.000 0.211 28 G C 0.184 175.030 174.900 -0.089 0.000 1.167 28 G CA -0.127 44.910 45.100 -0.105 0.000 1.151 28 G HN 1.404 nan 8.290 nan 0.000 0.581 29 G N 0.168 108.885 108.800 -0.137 0.000 5.414 29 G HA2 0.641 4.601 3.960 -0.000 0.000 0.202 29 G HA3 0.641 4.601 3.960 -0.000 0.000 0.202 29 G C -2.257 172.356 174.900 -0.479 0.000 0.727 29 G CA 0.676 45.598 45.100 -0.296 0.000 0.670 29 G HN 0.726 nan 8.290 nan 0.000 0.442 30 P HA 0.145 nan 4.420 nan 0.000 0.244 30 P C -0.319 176.879 177.300 -0.170 0.000 1.769 30 P CA -0.105 62.886 63.100 -0.181 0.000 1.102 30 P CB -0.337 31.317 31.700 -0.077 0.000 1.937 31 H N 2.431 121.526 119.070 0.041 0.000 2.886 31 H HA 0.208 4.764 4.556 -0.000 0.000 0.329 31 H C 0.884 176.231 175.328 0.032 0.000 1.044 31 H CA 0.427 56.502 56.048 0.046 0.000 1.456 31 H CB 1.364 31.236 29.762 0.182 0.000 1.464 31 H HN 0.349 nan 8.280 nan 0.000 0.573 32 K N 1.436 121.894 120.400 0.096 0.000 2.750 32 K HA 0.208 4.528 4.320 -0.000 0.000 0.272 32 K C 1.698 178.319 176.600 0.034 0.000 0.975 32 K CA -0.639 55.666 56.287 0.030 0.000 1.410 32 K CB 0.198 32.677 32.500 -0.034 0.000 3.286 32 K HN 0.101 nan 8.250 nan 0.000 1.039 33 V N 1.237 121.124 119.914 -0.045 0.000 2.490 33 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 33 V C 1.133 177.217 176.094 -0.017 0.000 1.061 33 V CA 1.683 63.970 62.300 -0.021 0.000 1.064 33 V CB -0.557 31.240 31.823 -0.044 0.000 0.670 33 V HN 0.679 nan 8.190 nan 0.000 0.461 34 G N 0.078 108.705 108.800 -0.290 0.000 2.473 34 G HA2 0.611 4.571 3.960 -0.000 0.000 0.321 34 G HA3 0.611 4.571 3.960 -0.000 0.000 0.321 34 G C -3.000 171.566 174.900 -0.556 0.000 1.200 34 G CA -1.462 43.328 45.100 -0.516 0.000 0.963 34 G HN 0.102 nan 8.290 nan 0.000 0.483 35 P HA 0.066 nan 4.420 nan 0.000 0.275 35 P C -0.210 177.119 177.300 0.047 0.000 1.228 35 P CA -0.519 62.298 63.100 -0.471 0.000 0.786 35 P CB 1.087 32.228 31.700 -0.932 0.000 0.927 36 N N 3.270 122.043 118.700 0.122 0.000 2.458 36 N HA -0.020 4.720 4.740 -0.000 0.000 0.258 36 N C -0.148 175.424 175.510 0.102 0.000 1.219 36 N CA 0.080 53.164 53.050 0.058 0.000 0.902 36 N CB 0.368 38.798 38.487 -0.094 0.000 1.076 36 N HN 0.361 nan 8.380 nan 0.000 0.455 37 L N 1.861 123.144 121.223 0.101 0.000 3.036 37 L HA 0.159 4.498 4.340 -0.000 0.000 0.237 37 L C 0.239 177.101 176.870 -0.014 0.000 1.319 37 L CA -0.410 54.437 54.840 0.012 0.000 1.112 37 L CB -0.828 41.181 42.059 -0.085 0.000 1.480 37 L HN 0.593 nan 8.230 nan 0.000 0.506 38 H N 0.975 120.028 119.070 -0.028 0.000 2.911 38 H HA 0.434 4.990 4.556 -0.000 0.000 0.273 38 H C 0.985 176.307 175.328 -0.010 0.000 1.157 38 H CA 0.642 56.670 56.048 -0.034 0.000 1.402 38 H CB 0.472 30.214 29.762 -0.033 0.000 1.463 38 H HN 0.408 nan 8.280 nan 0.000 0.475 39 G N 4.587 113.311 108.800 -0.126 0.000 2.141 39 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.195 39 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.195 39 G C 0.773 175.675 174.900 0.004 0.000 1.012 39 G CA 0.241 45.330 45.100 -0.019 0.000 0.696 39 G HN 0.621 nan 8.290 nan 0.000 0.508 40 I N -0.136 120.387 120.570 -0.078 0.000 2.761 40 I HA 0.382 4.552 4.170 -0.000 0.000 0.261 40 I C 1.027 177.077 176.117 -0.111 0.000 1.198 40 I CA -0.642 60.579 61.300 -0.132 0.000 1.482 40 I CB -0.211 37.576 38.000 -0.356 0.000 1.100 40 I HN 0.238 nan 8.210 nan 0.000 0.445 41 F N 0.786 120.711 119.950 -0.042 0.000 2.467 41 F HA 0.424 4.951 4.527 -0.000 0.000 0.362 41 F C 1.617 177.420 175.800 0.006 0.000 1.090 41 F CA 0.734 58.730 58.000 -0.008 0.000 1.202 41 F CB 0.754 39.702 39.000 -0.086 0.000 1.113 41 F HN 0.205 nan 8.300 nan 0.000 0.541 42 G N 2.809 111.754 108.800 0.242 0.000 2.268 42 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.240 42 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.240 42 G C 0.509 175.403 174.900 -0.011 0.000 1.010 42 G CA 0.036 45.182 45.100 0.077 0.000 0.618 42 G HN 0.644 nan 8.290 nan 0.000 0.516 43 R N 0.516 121.049 120.500 0.054 0.000 2.577 43 R HA 0.607 4.947 4.340 -0.000 0.000 0.269 43 R C 0.515 176.802 176.300 -0.022 0.000 1.084 43 R CA -0.401 55.718 56.100 0.032 0.000 1.163 43 R CB 0.290 30.651 30.300 0.102 0.000 1.100 43 R HN 0.503 nan 8.270 nan 0.000 0.547 44 H N -0.831 118.220 119.070 -0.032 0.000 2.505 44 H HA 0.137 4.693 4.556 -0.000 0.000 0.358 44 H C -0.198 175.027 175.328 -0.170 0.000 1.304 44 H CA 0.086 56.028 56.048 -0.177 0.000 1.393 44 H CB 1.059 30.726 29.762 -0.158 0.000 1.591 44 H HN 0.637 nan 8.280 nan 0.000 0.595 45 S N 0.689 116.287 115.700 -0.170 0.000 2.422 45 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 45 S C 0.747 175.219 174.600 -0.213 0.000 1.163 45 S CA -0.134 58.027 58.200 -0.065 0.000 1.054 45 S CB 0.205 63.279 63.200 -0.210 0.000 0.967 45 S HN 1.083 nan 8.310 nan 0.000 0.499 46 G N 2.861 111.385 108.800 -0.459 0.000 2.392 46 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 46 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 46 G C 0.338 174.799 174.900 -0.731 0.000 1.097 46 G CA -0.048 44.267 45.100 -1.309 0.000 0.840 46 G HN 0.601 nan 8.290 nan 0.000 0.492 47 Q N -0.485 119.128 119.800 -0.312 0.000 2.462 47 Q HA 0.403 4.743 4.340 -0.000 0.000 0.224 47 Q C 1.728 177.835 176.000 0.179 0.000 0.911 47 Q CA 0.729 56.526 55.803 -0.010 0.000 0.925 47 Q CB -0.322 28.445 28.738 0.049 0.000 1.063 47 Q HN 1.400 nan 8.270 nan 0.000 0.572 48 A N 3.688 126.688 122.820 0.299 0.000 2.558 48 A HA 0.000 4.320 4.320 -0.000 0.000 0.262 48 A C 0.286 178.110 177.584 0.400 0.000 1.049 48 A CA 0.199 52.459 52.037 0.371 0.000 0.804 48 A CB -0.774 18.485 19.000 0.433 0.000 0.957 48 A HN 0.303 nan 8.150 nan 0.000 0.520 49 E N 2.369 122.744 120.200 0.291 0.000 2.398 49 E HA 0.454 4.804 4.350 -0.000 0.000 0.263 49 E C 0.936 177.709 176.600 0.288 0.000 1.046 49 E CA -0.181 56.360 56.400 0.236 0.000 0.908 49 E CB 0.499 30.296 29.700 0.163 0.000 0.963 49 E HN 1.583 nan 8.360 nan 0.000 0.431 50 G N 1.393 110.286 108.800 0.155 0.000 2.176 50 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.232 50 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.232 50 G C -0.612 174.214 174.900 -0.123 0.000 0.986 50 G CA 0.246 45.421 45.100 0.125 0.000 0.643 50 G HN 0.613 nan 8.290 nan 0.000 0.522 51 Y N 1.370 121.392 120.300 -0.462 0.000 2.429 51 Y HA 0.651 5.201 4.550 -0.000 0.000 0.342 51 Y C 0.032 175.732 175.900 -0.333 0.000 1.004 51 Y CA -0.667 57.022 58.100 -0.686 0.000 1.075 51 Y CB 2.230 39.968 38.460 -1.202 0.000 1.214 51 Y HN 0.031 nan 8.280 nan 0.000 0.455 52 S N 5.889 120.982 115.700 -1.011 0.000 2.665 52 S HA 0.285 4.755 4.470 -0.000 0.000 0.230 52 S C -1.070 173.247 174.600 -0.471 0.000 1.326 52 S CA -0.460 57.430 58.200 -0.516 0.000 1.055 52 S CB -0.787 62.189 63.200 -0.373 0.000 1.178 52 S HN 0.529 nan 8.310 nan 0.000 0.489 53 Y N 2.088 122.383 120.300 -0.007 0.000 2.426 53 Y HA 0.119 4.669 4.550 -0.000 0.000 0.344 53 Y C 1.891 177.841 175.900 0.082 0.000 1.256 53 Y CA -0.159 58.077 58.100 0.227 0.000 1.451 53 Y CB 0.256 38.868 38.460 0.253 0.000 1.342 53 Y HN 0.411 nan 8.280 nan 0.000 0.600 54 T N -2.389 112.332 114.554 0.278 0.000 2.828 54 T HA 0.035 4.384 4.350 -0.000 0.000 0.290 54 T C 0.848 175.628 174.700 0.134 0.000 1.019 54 T CA -0.209 61.984 62.100 0.155 0.000 1.031 54 T CB 0.834 69.787 68.868 0.141 0.000 1.001 54 T HN 0.789 nan 8.240 nan 0.000 0.531 55 D N 1.196 121.643 120.400 0.079 0.000 2.158 55 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 55 D C 2.192 178.518 176.300 0.043 0.000 0.995 55 D CA 1.647 55.676 54.000 0.049 0.000 0.846 55 D CB -0.475 40.343 40.800 0.029 0.000 0.941 55 D HN 0.711 nan 8.370 nan 0.000 0.456 56 A N 0.256 123.112 122.820 0.061 0.000 1.902 56 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 56 A C 2.239 179.854 177.584 0.052 0.000 1.181 56 A CA 1.577 53.646 52.037 0.054 0.000 0.623 56 A CB -0.838 18.209 19.000 0.078 0.000 0.818 56 A HN 0.317 nan 8.150 nan 0.000 0.443 57 N N -0.182 118.578 118.700 0.100 0.000 2.084 57 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 57 N C 1.611 177.102 175.510 -0.032 0.000 1.030 57 N CA 1.635 54.737 53.050 0.086 0.000 0.849 57 N CB -0.291 38.318 38.487 0.203 0.000 1.012 57 N HN 0.333 nan 8.380 nan 0.000 0.423 58 I N 2.125 122.668 120.570 -0.045 0.000 2.179 58 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 58 I C 2.347 178.398 176.117 -0.112 0.000 1.088 58 I CA 1.037 62.273 61.300 -0.107 0.000 1.357 58 I CB -0.343 37.617 38.000 -0.066 0.000 1.051 58 I HN 0.018 nan 8.210 nan 0.000 0.409 59 K N 0.245 120.602 120.400 -0.072 0.000 2.089 59 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 59 K C 2.181 178.715 176.600 -0.110 0.000 1.048 59 K CA 1.400 57.640 56.287 -0.078 0.000 0.926 59 K CB -0.318 32.154 32.500 -0.048 0.000 0.714 59 K HN 0.099 nan 8.250 nan 0.000 0.448 60 K N 1.072 121.399 120.400 -0.122 0.000 2.217 60 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 60 K C 0.262 176.743 176.600 -0.199 0.000 1.051 60 K CA 0.398 56.587 56.287 -0.164 0.000 0.952 60 K CB -0.357 32.027 32.500 -0.194 0.000 0.736 60 K HN 0.258 nan 8.250 nan 0.000 0.453 61 N N 0.378 118.946 118.700 -0.219 0.000 2.699 61 N HA -0.173 4.567 4.740 -0.000 0.000 0.256 61 N C -1.296 174.096 175.510 -0.197 0.000 0.993 61 N CA 0.132 53.014 53.050 -0.280 0.000 0.759 61 N CB -0.557 37.717 38.487 -0.355 0.000 0.906 61 N HN -0.097 nan 8.380 nan 0.000 0.541 62 V N 2.273 121.985 119.914 -0.337 0.000 2.508 62 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 62 V C 0.944 176.654 176.094 -0.641 0.000 1.041 62 V CA -0.224 61.755 62.300 -0.535 0.000 1.016 62 V CB 1.446 32.697 31.823 -0.953 0.000 0.984 62 V HN 0.263 nan 8.190 nan 0.000 0.478 63 L N 6.450 127.435 121.223 -0.396 0.000 2.315 63 L HA 0.316 4.656 4.340 -0.000 0.000 0.283 63 L C -0.358 176.310 176.870 -0.336 0.000 1.089 63 L CA 0.064 54.641 54.840 -0.437 0.000 0.833 63 L CB 0.416 42.283 42.059 -0.320 0.000 1.170 63 L HN 0.722 nan 8.230 nan 0.000 0.442 64 W N 6.101 127.341 121.300 -0.099 0.000 2.356 64 W HA 0.227 4.887 4.660 -0.000 0.000 0.311 64 W C 0.364 176.946 176.519 0.106 0.000 1.328 64 W CA -0.545 56.752 57.345 -0.080 0.000 1.251 64 W CB 0.667 29.983 29.460 -0.240 0.000 1.280 64 W HN 0.542 nan 8.180 nan 0.000 0.524 65 D N 0.758 121.472 120.400 0.523 0.000 2.599 65 D HA 0.108 4.747 4.640 -0.000 0.000 0.252 65 D C 0.323 176.844 176.300 0.369 0.000 1.232 65 D CA -0.675 53.569 54.000 0.408 0.000 0.819 65 D CB 1.101 41.983 40.800 0.137 0.000 1.401 65 D HN 0.201 nan 8.370 nan 0.000 0.429 66 E N 0.391 120.567 120.200 -0.040 0.000 2.147 66 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 66 E C 1.301 177.778 176.600 -0.205 0.000 1.005 66 E CA 1.930 58.078 56.400 -0.419 0.000 0.810 66 E CB -0.369 28.637 29.700 -1.158 0.000 0.736 66 E HN 0.532 nan 8.360 nan 0.000 0.460 67 N N -0.453 118.216 118.700 -0.051 0.000 2.354 67 N HA -0.027 4.712 4.740 -0.000 0.000 0.179 67 N C 1.260 176.823 175.510 0.088 0.000 1.021 67 N CA 0.511 53.588 53.050 0.044 0.000 0.887 67 N CB 0.158 38.681 38.487 0.060 0.000 0.974 67 N HN 0.059 nan 8.380 nan 0.000 0.437 68 N N 0.110 118.895 118.700 0.142 0.000 2.336 68 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 68 N C 1.507 177.133 175.510 0.194 0.000 1.018 68 N CA 0.519 53.677 53.050 0.180 0.000 0.878 68 N CB -0.070 38.574 38.487 0.262 0.000 0.997 68 N HN 0.162 nan 8.380 nan 0.000 0.433 69 M N 0.608 120.339 119.600 0.219 0.000 2.108 69 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 69 M C 2.058 178.385 176.300 0.044 0.000 1.066 69 M CA 1.279 56.600 55.300 0.034 0.000 1.107 69 M CB -0.643 31.957 32.600 0.000 0.000 1.356 69 M HN -0.037 nan 8.290 nan 0.000 0.406 70 S N -1.014 114.723 115.700 0.062 0.000 2.453 70 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 70 S C 1.745 176.377 174.600 0.053 0.000 1.005 70 S CA 1.217 59.467 58.200 0.083 0.000 0.949 70 S CB -0.244 63.040 63.200 0.140 0.000 0.774 70 S HN 0.518 nan 8.310 nan 0.000 0.510 71 E N -0.631 119.575 120.200 0.009 0.000 2.400 71 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 71 E C 1.229 177.737 176.600 -0.153 0.000 1.012 71 E CA 0.270 56.651 56.400 -0.033 0.000 0.875 71 E CB -0.208 29.490 29.700 -0.002 0.000 0.859 71 E HN 0.764 nan 8.360 nan 0.000 0.498 72 Y N -0.086 119.971 120.300 -0.405 0.000 2.231 72 Y HA 0.037 4.587 4.550 -0.000 0.000 0.294 72 Y C 1.533 177.385 175.900 -0.081 0.000 1.120 72 Y CA 0.969 58.828 58.100 -0.401 0.000 1.141 72 Y CB 0.106 38.376 38.460 -0.317 0.000 1.022 72 Y HN -0.060 nan 8.280 nan 0.000 0.523 73 L N -0.059 121.096 121.223 -0.114 0.000 2.450 73 L HA -0.171 4.169 4.340 -0.000 0.000 0.224 73 L C 2.079 178.949 176.870 -0.001 0.000 1.149 73 L CA 1.244 56.023 54.840 -0.101 0.000 0.816 73 L CB -0.654 41.401 42.059 -0.007 0.000 0.932 73 L HN 0.292 nan 8.230 nan 0.000 0.449 74 T N -1.002 113.549 114.554 -0.004 0.000 2.777 74 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 74 T C 0.865 175.572 174.700 0.011 0.000 1.040 74 T CA 1.188 63.302 62.100 0.023 0.000 1.141 74 T CB -0.160 68.733 68.868 0.040 0.000 0.868 74 T HN 0.341 nan 8.240 nan 0.000 0.444 75 N N 0.748 119.448 118.700 -0.001 0.000 2.976 75 N HA 0.216 4.956 4.740 -0.000 0.000 0.220 75 N C -3.121 172.389 175.510 -0.001 0.000 1.428 75 N CA -1.050 52.007 53.050 0.011 0.000 0.748 75 N CB 1.463 39.983 38.487 0.055 0.000 1.484 75 N HN -0.025 nan 8.380 nan 0.000 0.578 79 Y N 2.055 122.448 120.300 0.154 0.000 2.163 79 Y HA 0.322 4.872 4.550 -0.000 0.000 0.288 79 Y C 0.278 176.293 175.900 0.190 0.000 1.136 79 Y CA 1.744 59.972 58.100 0.214 0.000 1.147 79 Y CB 0.453 39.152 38.460 0.400 0.000 0.987 79 Y HN 0.144 nan 8.280 nan 0.000 0.509 80 I N 1.565 122.285 120.570 0.251 0.000 2.583 80 I HA 0.244 4.414 4.170 -0.000 0.000 0.276 80 I C -2.008 174.199 176.117 0.151 0.000 1.089 80 I CA -1.739 59.644 61.300 0.138 0.000 1.103 80 I CB 1.791 39.918 38.000 0.211 0.000 1.209 80 I HN -0.123 nan 8.210 nan 0.000 0.484 81 P HA -0.126 nan 4.420 nan 0.000 0.231 81 P C 1.034 178.383 177.300 0.082 0.000 1.154 81 P CA 1.067 64.216 63.100 0.082 0.000 0.762 81 P CB 0.222 31.953 31.700 0.051 0.000 0.790 82 G N -1.514 107.342 108.800 0.095 0.000 3.839 82 G HA2 0.040 4.000 3.960 -0.000 0.000 0.286 82 G HA3 0.040 4.000 3.960 -0.000 0.000 0.286 82 G C -0.008 174.967 174.900 0.125 0.000 1.005 82 G CA 0.057 45.212 45.100 0.091 0.000 0.824 82 G HN 0.209 nan 8.290 nan 0.000 0.489 83 T N 0.267 114.922 114.554 0.168 0.000 2.851 83 T HA 0.187 4.537 4.350 -0.000 0.000 0.298 83 T C 1.204 176.013 174.700 0.181 0.000 0.977 83 T CA -0.015 62.214 62.100 0.216 0.000 1.126 83 T CB 0.767 69.826 68.868 0.318 0.000 0.916 83 T HN 0.162 nan 8.240 nan 0.000 0.529 84 K N 3.875 124.380 120.400 0.176 0.000 2.589 84 K HA 0.100 4.420 4.320 -0.000 0.000 0.192 84 K C 0.813 177.501 176.600 0.147 0.000 1.029 84 K CA -0.002 56.369 56.287 0.139 0.000 1.031 84 K CB -0.100 32.472 32.500 0.120 0.000 0.821 84 K HN 0.619 nan 8.250 nan 0.000 0.502 85 M N 1.108 120.820 119.600 0.186 0.000 2.220 85 M HA 0.092 4.571 4.480 -0.000 0.000 0.343 85 M C -0.440 175.960 176.300 0.167 0.000 1.470 85 M CA -0.021 55.391 55.300 0.187 0.000 1.161 85 M CB 0.786 33.530 32.600 0.240 0.000 1.737 85 M HN -0.040 nan 8.290 nan 0.000 0.464 86 A N 6.649 129.558 122.820 0.148 0.000 2.805 86 A HA 0.456 4.776 4.320 -0.000 0.000 0.301 86 A C -1.096 176.620 177.584 0.221 0.000 1.557 86 A CA -0.159 51.959 52.037 0.135 0.000 1.254 86 A CB -0.723 18.332 19.000 0.091 0.000 1.114 86 A HN 0.867 nan 8.150 nan 0.000 0.553 87 F N 1.072 121.015 119.950 -0.011 0.000 2.623 87 F HA 0.485 5.012 4.527 -0.000 0.000 0.323 87 F C 0.934 176.701 175.800 -0.054 0.000 1.158 87 F CA -0.126 57.850 58.000 -0.041 0.000 1.030 87 F CB 1.354 40.316 39.000 -0.064 0.000 1.280 87 F HN 0.424 nan 8.300 nan 0.000 0.474 88 G N 2.474 110.968 108.800 -0.509 0.000 2.408 88 G HA2 0.400 4.360 3.960 -0.000 0.000 0.215 88 G HA3 0.400 4.360 3.960 -0.000 0.000 0.215 88 G C 0.603 175.303 174.900 -0.334 0.000 1.156 88 G CA 0.564 45.457 45.100 -0.346 0.000 0.793 88 G HN 1.616 nan 8.290 nan 0.000 0.535 89 G N -1.259 107.133 108.800 -0.680 0.000 2.497 89 G HA2 0.093 4.053 3.960 -0.000 0.000 0.686 89 G HA3 0.093 4.053 3.960 -0.000 0.000 0.686 89 G C -1.000 173.818 174.900 -0.137 0.000 1.288 89 G CA -0.869 44.114 45.100 -0.194 0.000 0.899 89 G HN 0.373 nan 8.290 nan 0.000 0.608 90 L N 1.524 122.788 121.223 0.068 0.000 2.268 90 L HA 0.333 4.673 4.340 -0.000 0.000 0.289 90 L C 1.807 178.692 176.870 0.025 0.000 1.064 90 L CA 0.002 54.874 54.840 0.055 0.000 0.824 90 L CB 0.918 43.046 42.059 0.116 0.000 1.202 90 L HN 0.768 nan 8.230 nan 0.000 0.433 91 K N 2.055 122.453 120.400 -0.004 0.000 2.103 91 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 91 K C 0.512 177.121 176.600 0.015 0.000 1.052 91 K CA 0.676 56.963 56.287 0.000 0.000 0.945 91 K CB 0.342 32.833 32.500 -0.015 0.000 0.722 91 K HN 0.374 nan 8.250 nan 0.000 0.443 92 K N 1.934 122.345 120.400 0.018 0.000 2.297 92 K HA 0.009 4.329 4.320 -0.000 0.000 0.286 92 K C 0.985 177.607 176.600 0.036 0.000 1.053 92 K CA -0.109 56.192 56.287 0.023 0.000 0.940 92 K CB 1.145 33.654 32.500 0.016 0.000 1.019 92 K HN 0.022 nan 8.250 nan 0.000 0.475 93 E N 3.259 123.481 120.200 0.036 0.000 2.070 93 E HA -0.284 4.065 4.350 -0.000 0.000 0.197 93 E C 1.557 178.184 176.600 0.044 0.000 1.004 93 E CA 1.940 58.368 56.400 0.047 0.000 0.805 93 E CB 0.201 29.924 29.700 0.037 0.000 0.744 93 E HN 0.540 nan 8.360 nan 0.000 0.451 94 K N 1.054 121.468 120.400 0.024 0.000 2.113 94 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 94 K C 1.535 178.153 176.600 0.029 0.000 1.047 94 K CA 2.226 58.520 56.287 0.011 0.000 0.928 94 K CB -0.216 32.285 32.500 0.002 0.000 0.716 94 K HN 0.032 nan 8.250 nan 0.000 0.446 95 D N 0.293 120.719 120.400 0.043 0.000 2.219 95 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 95 D C 1.912 178.268 176.300 0.094 0.000 0.970 95 D CA 0.909 54.945 54.000 0.060 0.000 0.851 95 D CB -0.024 40.809 40.800 0.055 0.000 0.943 95 D HN 0.367 nan 8.370 nan 0.000 0.488 96 R N 0.433 120.998 120.500 0.108 0.000 2.119 96 R HA 0.008 4.348 4.340 -0.000 0.000 0.222 96 R C 1.905 178.341 176.300 0.226 0.000 1.088 96 R CA 0.382 56.574 56.100 0.153 0.000 0.984 96 R CB 0.084 30.472 30.300 0.146 0.000 0.884 96 R HN 0.119 nan 8.270 nan 0.000 0.447 97 N N 1.182 119.984 118.700 0.170 0.000 2.028 97 N HA -0.158 4.582 4.740 -0.000 0.000 0.194 97 N C 1.251 176.846 175.510 0.141 0.000 1.050 97 N CA 1.416 54.536 53.050 0.118 0.000 0.848 97 N CB -0.527 37.895 38.487 -0.108 0.000 1.038 97 N HN 0.201 nan 8.380 nan 0.000 0.423 98 D N 1.260 121.707 120.400 0.079 0.000 2.190 98 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 98 D C 1.949 178.343 176.300 0.158 0.000 0.992 98 D CA 0.451 54.505 54.000 0.089 0.000 0.854 98 D CB -0.007 40.827 40.800 0.055 0.000 0.936 98 D HN 0.176 nan 8.370 nan 0.000 0.462 99 L N 0.979 122.309 121.223 0.179 0.000 1.988 99 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 99 L C 2.516 179.553 176.870 0.278 0.000 1.071 99 L CA 1.130 56.101 54.840 0.218 0.000 0.744 99 L CB -0.435 41.731 42.059 0.180 0.000 0.893 99 L HN -0.022 nan 8.230 nan 0.000 0.433 100 I N -0.287 120.452 120.570 0.280 0.000 2.361 100 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 100 I C 2.273 178.548 176.117 0.262 0.000 1.133 100 I CA 1.400 62.865 61.300 0.276 0.000 1.413 100 I CB -0.431 37.712 38.000 0.238 0.000 1.073 100 I HN 0.299 nan 8.210 nan 0.000 0.424 101 T N -0.178 114.577 114.554 0.335 0.000 2.915 101 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 101 T C 1.666 176.454 174.700 0.147 0.000 1.071 101 T CA 1.204 63.452 62.100 0.247 0.000 1.132 101 T CB -0.304 68.663 68.868 0.165 0.000 0.878 101 T HN 0.440 nan 8.240 nan 0.000 0.479 102 Y N 1.187 121.520 120.300 0.055 0.000 2.286 102 Y HA 0.159 4.709 4.550 -0.000 0.000 0.293 102 Y C 1.873 177.744 175.900 -0.047 0.000 1.124 102 Y CA 0.358 58.455 58.100 -0.006 0.000 1.178 102 Y CB -0.445 38.008 38.460 -0.012 0.000 1.010 102 Y HN 0.055 nan 8.280 nan 0.000 0.536 103 L N 1.321 122.424 121.223 -0.200 0.000 2.362 103 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 103 L C 2.285 179.048 176.870 -0.178 0.000 1.134 103 L CA 1.586 56.272 54.840 -0.257 0.000 0.807 103 L CB -0.873 41.230 42.059 0.073 0.000 0.927 103 L HN 0.283 nan 8.230 nan 0.000 0.447 104 K N -0.996 119.308 120.400 -0.160 0.000 2.098 104 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 104 K C 1.821 178.304 176.600 -0.196 0.000 1.051 104 K CA 0.536 56.710 56.287 -0.188 0.000 0.957 104 K CB 0.077 32.460 32.500 -0.195 0.000 0.738 104 K HN 0.025 nan 8.250 nan 0.000 0.447 105 K N 0.074 120.348 120.400 -0.211 0.000 2.505 105 K HA 0.040 4.360 4.320 -0.000 0.000 0.192 105 K C 0.812 177.246 176.600 -0.277 0.000 1.025 105 K CA 0.451 56.626 56.287 -0.186 0.000 1.086 105 K CB 0.620 33.056 32.500 -0.107 0.000 0.840 105 K HN 0.238 nan 8.250 nan 0.000 0.514 106 A N -0.264 122.296 122.820 -0.434 0.000 1.989 106 A HA -0.035 4.285 4.320 -0.000 0.000 0.201 106 A C 1.901 179.269 177.584 -0.361 0.000 1.720 106 A CA 0.349 52.100 52.037 -0.477 0.000 0.956 106 A CB -0.645 17.763 19.000 -0.987 0.000 1.094 106 A HN 0.465 nan 8.150 nan 0.000 0.561 107 C N 0.814 119.858 119.300 -0.427 0.000 2.536 107 C HA 0.297 4.757 4.460 -0.000 0.000 0.285 107 C C 0.551 175.077 174.990 -0.773 0.000 1.371 107 C CA -0.493 58.184 59.018 -0.568 0.000 1.675 107 C CB -1.666 25.863 27.740 -0.351 0.000 1.689 107 C HN 0.407 nan 8.230 nan 0.000 0.589 108 E N 0.000 119.933 120.200 -0.445 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.255 56.400 -0.242 0.000 0.976 108 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440