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 1nam_1_L DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.287 176.300 -0.022 0.000 1.140 0 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 I N 1.070 121.623 120.570 -0.028 0.000 2.894 1 I HA 0.424 4.595 4.170 0.001 0.000 0.302 1 I C -0.711 175.431 176.117 0.041 0.000 1.188 1 I CA -0.277 61.022 61.300 -0.003 0.000 1.014 1 I CB 3.185 41.171 38.000 -0.022 0.000 1.242 1 I HN 0.566 nan 8.210 nan 0.000 0.430 2 Q N 4.815 124.660 119.800 0.075 0.000 2.381 2 Q HA 0.376 4.717 4.340 0.001 0.000 0.263 2 Q C -1.168 174.914 176.000 0.136 0.000 1.030 2 Q CA -0.746 55.141 55.803 0.140 0.000 0.772 2 Q CB 1.462 30.279 28.738 0.133 0.000 1.232 2 Q HN 0.293 nan 8.270 nan 0.000 0.476 3 K N 1.758 122.259 120.400 0.168 0.000 2.205 3 K HA 0.298 4.619 4.320 0.001 0.000 0.279 3 K C -0.395 176.267 176.600 0.103 0.000 1.027 3 K CA -0.243 56.120 56.287 0.125 0.000 0.932 3 K CB 1.512 34.090 32.500 0.129 0.000 1.032 3 K HN 0.424 nan 8.250 nan 0.000 0.466 4 T N 5.331 119.922 114.554 0.062 0.000 2.806 4 T HA 0.238 4.589 4.350 0.001 0.000 0.290 4 T C -2.259 172.437 174.700 -0.006 0.000 0.966 4 T CA -1.456 60.654 62.100 0.017 0.000 1.060 4 T CB 1.052 69.940 68.868 0.033 0.000 0.927 4 T HN 0.360 nan 8.240 nan 0.000 0.485 5 P HA 0.087 nan 4.420 nan 0.000 0.269 5 P C -0.809 176.472 177.300 -0.031 0.000 1.209 5 P CA -0.311 62.741 63.100 -0.080 0.000 0.776 5 P CB 0.617 32.151 31.700 -0.277 0.000 0.876 6 Q N 2.256 122.054 119.800 -0.004 0.000 2.357 6 Q HA 0.369 4.710 4.340 0.001 0.000 0.266 6 Q C -0.324 175.673 176.000 -0.006 0.000 1.021 6 Q CA -0.736 55.067 55.803 0.000 0.000 0.784 6 Q CB 1.271 30.014 28.738 0.008 0.000 1.243 6 Q HN 0.356 nan 8.270 nan 0.000 0.465 7 I N 0.628 121.207 120.570 0.014 0.000 2.353 7 I HA 0.249 4.420 4.170 0.001 0.000 0.293 7 I C 0.148 176.327 176.117 0.102 0.000 0.992 7 I CA -0.493 60.832 61.300 0.041 0.000 1.268 7 I CB 0.863 38.879 38.000 0.026 0.000 1.387 7 I HN 0.162 nan 8.210 nan 0.000 0.478 8 Q N 5.014 124.928 119.800 0.190 0.000 2.607 8 Q HA 0.378 4.719 4.340 0.001 0.000 0.247 8 Q C -0.703 175.527 176.000 0.384 0.000 1.033 8 Q CA -0.616 55.349 55.803 0.269 0.000 0.769 8 Q CB 1.994 30.933 28.738 0.334 0.000 1.169 8 Q HN 0.602 nan 8.270 nan 0.000 0.508 9 V N 4.370 124.430 119.914 0.244 0.000 2.655 9 V HA 0.207 4.328 4.120 0.001 0.000 0.300 9 V C -0.623 175.610 176.094 0.232 0.000 1.044 9 V CA 0.543 62.966 62.300 0.205 0.000 1.095 9 V CB -0.174 31.739 31.823 0.149 0.000 0.952 9 V HN 0.659 nan 8.190 nan 0.000 0.485 10 Y N 2.365 122.613 120.300 -0.086 0.000 2.643 10 Y HA 0.512 5.063 4.550 0.001 0.000 0.347 10 Y C -0.555 175.180 175.900 -0.274 0.000 1.208 10 Y CA -0.917 57.037 58.100 -0.243 0.000 1.245 10 Y CB 0.319 38.705 38.460 -0.123 0.000 1.369 10 Y HN 0.588 nan 8.280 nan 0.000 0.487 11 S N 2.913 118.368 115.700 -0.409 0.000 2.632 11 S HA 0.430 4.901 4.470 0.001 0.000 0.271 11 S C 0.791 175.408 174.600 0.027 0.000 1.260 11 S CA -0.417 57.627 58.200 -0.259 0.000 1.010 11 S CB 2.054 64.967 63.200 -0.479 0.000 0.965 11 S HN 1.021 nan 8.310 nan 0.000 0.534 12 R N 0.504 121.084 120.500 0.133 0.000 2.075 12 R HA -0.005 4.335 4.340 0.001 0.000 0.232 12 R C 0.288 176.560 176.300 -0.045 0.000 1.126 12 R CA 1.105 57.268 56.100 0.104 0.000 0.963 12 R CB -0.125 30.309 30.300 0.223 0.000 0.858 12 R HN 0.782 nan 8.270 nan 0.000 0.435 13 H N -0.906 118.251 119.070 0.145 0.000 2.797 13 H HA 0.347 4.904 4.556 0.001 0.000 0.362 13 H C -2.261 173.109 175.328 0.071 0.000 1.183 13 H CA -2.266 53.846 56.048 0.106 0.000 1.197 13 H CB 1.540 31.375 29.762 0.121 0.000 1.835 13 H HN 0.027 nan 8.280 nan 0.000 0.567 14 P HA 0.013 nan 4.420 nan 0.000 0.269 14 P C -2.365 175.002 177.300 0.112 0.000 1.217 14 P CA -0.860 62.297 63.100 0.096 0.000 0.783 14 P CB -0.359 31.389 31.700 0.079 0.000 0.898 15 P HA 0.067 nan 4.420 nan 0.000 0.268 15 P C -0.463 176.887 177.300 0.084 0.000 1.204 15 P CA 0.723 63.877 63.100 0.090 0.000 0.768 15 P CB 0.550 32.284 31.700 0.057 0.000 0.842 16 E N 2.921 123.177 120.200 0.095 0.000 3.843 16 E HA 0.014 4.365 4.350 0.001 0.000 0.391 16 E C -1.266 175.357 176.600 0.039 0.000 1.038 16 E CA -0.407 56.026 56.400 0.055 0.000 0.745 16 E CB 0.139 29.862 29.700 0.038 0.000 1.301 16 E HN 0.509 nan 8.360 nan 0.000 0.504 17 N N 1.902 120.616 118.700 0.024 0.000 2.458 17 N HA 0.331 5.072 4.740 0.001 0.000 0.258 17 N C 0.942 176.428 175.510 -0.039 0.000 1.219 17 N CA 0.738 53.782 53.050 -0.011 0.000 0.902 17 N CB 1.185 39.667 38.487 -0.008 0.000 1.076 17 N HN 0.782 nan 8.380 nan 0.000 0.455 18 G N 0.813 109.564 108.800 -0.081 0.000 2.797 18 G HA2 -0.197 3.763 3.960 0.001 0.000 0.195 18 G HA3 -0.197 3.763 3.960 0.001 0.000 0.195 18 G C -0.353 174.486 174.900 -0.101 0.000 1.026 18 G CA -0.500 44.553 45.100 -0.079 0.000 0.759 18 G HN 0.423 nan 8.290 nan 0.000 0.475 19 K N 2.569 122.900 120.400 -0.115 0.000 2.312 19 K HA 0.431 4.751 4.320 0.001 0.000 0.287 19 K C -2.650 173.866 176.600 -0.141 0.000 1.062 19 K CA -1.865 54.357 56.287 -0.108 0.000 0.934 19 K CB 1.832 34.274 32.500 -0.097 0.000 1.027 19 K HN 0.245 nan 8.250 nan 0.000 0.478 20 P HA 0.075 nan 4.420 nan 0.000 0.280 20 P C -0.623 176.677 177.300 -0.000 0.000 1.300 20 P CA -0.071 62.989 63.100 -0.066 0.000 0.785 20 P CB 0.682 32.359 31.700 -0.039 0.000 0.874 21 N N 4.309 123.052 118.700 0.071 0.000 3.249 21 N HA 0.372 5.113 4.740 0.001 0.000 0.254 21 N C -0.994 174.671 175.510 0.259 0.000 1.527 21 N CA -0.458 52.688 53.050 0.161 0.000 0.919 21 N CB 0.751 39.342 38.487 0.173 0.000 3.007 21 N HN 0.183 nan 8.380 nan 0.000 0.380 22 I N 0.827 121.596 120.570 0.333 0.000 2.534 22 I HA 0.366 4.536 4.170 0.001 0.000 0.288 22 I C -1.241 175.023 176.117 0.245 0.000 1.077 22 I CA -0.875 60.604 61.300 0.299 0.000 1.051 22 I CB 2.628 40.788 38.000 0.267 0.000 1.234 22 I HN 0.510 nan 8.210 nan 0.000 0.425 23 L N 6.462 127.701 121.223 0.025 0.000 2.309 23 L HA 0.686 5.027 4.340 0.001 0.000 0.282 23 L C -1.153 175.648 176.870 -0.115 0.000 1.036 23 L CA 0.176 54.843 54.840 -0.287 0.000 0.806 23 L CB 1.236 42.694 42.059 -1.002 0.000 1.220 23 L HN 0.444 nan 8.230 nan 0.000 0.429 24 N N 3.093 121.706 118.700 -0.145 0.000 2.269 24 N HA 0.606 5.347 4.740 0.001 0.000 0.304 24 N C -1.643 173.682 175.510 -0.309 0.000 1.072 24 N CA -0.295 52.639 53.050 -0.192 0.000 0.802 24 N CB 1.932 40.259 38.487 -0.266 0.000 1.348 24 N HN 0.822 nan 8.380 nan 0.000 0.484 25 c N 1.963 120.505 118.600 -0.097 0.000 2.802 25 c HA 0.610 5.180 4.570 0.001 0.000 0.307 25 c C -1.618 172.634 174.090 0.270 0.000 1.222 25 c CA -0.526 55.819 56.329 0.026 0.000 1.580 25 c CB 0.523 43.057 42.510 0.040 0.000 2.119 25 c HN 0.705 nan 8.230 nan 0.000 0.479 26 Y N 3.767 124.176 120.300 0.182 0.000 2.373 26 Y HA 0.583 5.134 4.550 0.001 0.000 0.327 26 Y C -0.658 175.348 175.900 0.177 0.000 1.036 26 Y CA -0.711 57.531 58.100 0.237 0.000 1.265 26 Y CB 1.242 39.916 38.460 0.357 0.000 1.108 26 Y HN 0.498 nan 8.280 nan 0.000 0.471 27 V N 4.727 124.627 119.914 -0.023 0.000 2.398 27 V HA 0.787 4.908 4.120 0.001 0.000 0.286 27 V C -0.129 175.939 176.094 -0.043 0.000 1.026 27 V CA -0.498 61.751 62.300 -0.084 0.000 0.868 27 V CB 1.241 32.976 31.823 -0.146 0.000 0.982 27 V HN 0.774 nan 8.190 nan 0.000 0.443 28 T N 0.956 115.501 114.554 -0.014 0.000 2.883 28 T HA 0.582 4.933 4.350 0.001 0.000 0.296 28 T C -0.508 174.328 174.700 0.227 0.000 1.117 28 T CA -0.701 61.447 62.100 0.079 0.000 1.006 28 T CB 1.910 70.649 68.868 -0.215 0.000 1.191 28 T HN 0.569 nan 8.240 nan 0.000 0.508 29 Q N -0.385 119.529 119.800 0.191 0.000 2.493 29 Q HA -0.136 4.205 4.340 0.001 0.000 0.278 29 Q C -0.675 175.450 176.000 0.208 0.000 1.216 29 Q CA 0.616 56.500 55.803 0.135 0.000 0.875 29 Q CB -2.536 26.247 28.738 0.074 0.000 1.262 29 Q HN 0.827 nan 8.270 nan 0.000 0.468 30 F N -2.016 117.982 119.950 0.080 0.000 2.594 30 F HA 0.906 5.434 4.527 0.001 0.000 0.335 30 F C -0.041 175.930 175.800 0.286 0.000 1.058 30 F CA -1.264 56.740 58.000 0.008 0.000 0.981 30 F CB 1.568 40.371 39.000 -0.329 0.000 1.289 30 F HN 0.063 nan 8.300 nan 0.000 0.490 31 H N 0.158 119.370 119.070 0.237 0.000 3.153 31 H HA 0.297 4.854 4.556 0.001 0.000 0.323 31 H C -3.187 172.314 175.328 0.287 0.000 1.096 31 H CA -1.271 54.926 56.048 0.248 0.000 1.385 31 H CB 2.803 32.678 29.762 0.188 0.000 2.027 31 H HN 0.409 nan 8.280 nan 0.000 0.499 32 P HA 0.158 nan 4.420 nan 0.000 0.275 32 P C -2.086 174.927 177.300 -0.478 0.000 1.266 32 P CA -1.274 61.542 63.100 -0.473 0.000 0.793 32 P CB 0.604 31.796 31.700 -0.846 0.000 1.074 33 P HA -0.106 nan 4.420 nan 0.000 0.234 33 P C -0.116 177.116 177.300 -0.113 0.000 1.167 33 P CA 1.162 63.742 63.100 -0.867 0.000 0.763 33 P CB -0.484 30.259 31.700 -1.596 0.000 0.835 34 H N 0.633 119.637 119.070 -0.110 0.000 3.089 34 H HA 0.403 4.959 4.556 0.001 0.000 0.262 34 H C 0.088 175.403 175.328 -0.022 0.000 1.160 34 H CA -0.718 55.286 56.048 -0.075 0.000 1.482 34 H CB -0.021 29.665 29.762 -0.126 0.000 1.511 34 H HN 0.145 nan 8.280 nan 0.000 0.483 35 I N 2.294 122.930 120.570 0.110 0.000 2.545 35 I HA 0.130 4.300 4.170 0.001 0.000 0.292 35 I C -0.376 175.734 176.117 -0.013 0.000 1.040 35 I CA -0.793 60.528 61.300 0.035 0.000 1.068 35 I CB 2.100 40.015 38.000 -0.140 0.000 1.251 35 I HN 0.350 nan 8.210 nan 0.000 0.424 36 E N 8.381 128.567 120.200 -0.024 0.000 1.941 36 E HA 0.403 4.754 4.350 0.001 0.000 0.275 36 E C -1.050 175.523 176.600 -0.045 0.000 1.113 36 E CA 0.079 56.462 56.400 -0.028 0.000 0.878 36 E CB 0.707 30.394 29.700 -0.022 0.000 1.070 36 E HN 0.422 nan 8.360 nan 0.000 0.399 37 I N 3.446 123.987 120.570 -0.048 0.000 2.548 37 I HA 0.156 4.327 4.170 0.001 0.000 0.287 37 I C -0.217 175.871 176.117 -0.049 0.000 1.103 37 I CA -0.550 60.716 61.300 -0.056 0.000 1.049 37 I CB 1.701 39.658 38.000 -0.071 0.000 1.232 37 I HN 0.289 nan 8.210 nan 0.000 0.429 38 Q N 7.206 126.971 119.800 -0.058 0.000 2.456 38 Q HA 0.586 4.927 4.340 0.001 0.000 0.284 38 Q C -1.876 174.067 176.000 -0.096 0.000 1.061 38 Q CA -1.105 54.656 55.803 -0.070 0.000 0.799 38 Q CB 2.754 31.454 28.738 -0.064 0.000 1.445 38 Q HN 0.528 nan 8.270 nan 0.000 0.411 39 M N 3.242 122.769 119.600 -0.122 0.000 2.162 39 M HA 0.272 4.753 4.480 0.001 0.000 0.356 39 M C 0.229 176.412 176.300 -0.196 0.000 1.303 39 M CA -0.126 55.069 55.300 -0.174 0.000 1.116 39 M CB 0.453 32.928 32.600 -0.208 0.000 1.632 39 M HN 0.624 nan 8.290 nan 0.000 0.469 40 L N 2.296 123.385 121.223 -0.223 0.000 2.699 40 L HA 0.421 4.762 4.340 0.001 0.000 0.146 40 L C 0.438 177.119 176.870 -0.316 0.000 1.639 40 L CA -0.402 54.314 54.840 -0.207 0.000 2.637 40 L CB 0.099 42.063 42.059 -0.157 0.000 2.909 40 L HN 0.683 nan 8.230 nan 0.000 0.694 41 K N -0.044 120.194 120.400 -0.269 0.000 1.998 41 K HA 0.009 4.330 4.320 0.001 0.000 0.363 41 K C -0.389 176.242 176.600 0.052 0.000 1.836 41 K CA -0.003 56.084 56.287 -0.334 0.000 1.028 41 K CB -0.507 31.806 32.500 -0.311 0.000 1.377 41 K HN 0.745 nan 8.250 nan 0.000 0.425 42 N N 0.438 119.340 118.700 0.336 0.000 2.319 42 N HA -0.226 4.514 4.740 0.001 0.000 0.215 42 N C 0.551 176.204 175.510 0.239 0.000 1.091 42 N CA 2.105 55.333 53.050 0.298 0.000 2.762 42 N CB -0.741 37.860 38.487 0.190 0.000 0.823 42 N HN 0.783 nan 8.380 nan 0.000 0.453 43 G N 0.056 108.940 108.800 0.140 0.000 4.569 43 G HA2 0.106 4.067 3.960 0.001 0.000 0.221 43 G HA3 0.106 4.067 3.960 0.001 0.000 0.221 43 G C 0.104 175.028 174.900 0.039 0.000 0.778 43 G CA 0.456 45.621 45.100 0.108 0.000 1.115 43 G HN 0.320 nan 8.290 nan 0.000 0.774 44 K N -0.461 119.940 120.400 0.001 0.000 4.563 44 K HA 0.692 5.013 4.320 0.001 0.000 0.275 44 K C 0.005 176.571 176.600 -0.057 0.000 1.045 44 K CA -0.205 56.069 56.287 -0.022 0.000 1.901 44 K CB 0.834 33.323 32.500 -0.017 0.000 3.095 44 K HN 0.018 nan 8.250 nan 0.000 0.770 45 K N -0.242 120.113 120.400 -0.075 0.000 2.263 45 K HA 0.605 4.926 4.320 0.001 0.000 0.249 45 K C -1.419 175.109 176.600 -0.120 0.000 1.076 45 K CA -0.723 55.511 56.287 -0.087 0.000 0.884 45 K CB 2.009 34.472 32.500 -0.062 0.000 1.394 45 K HN 0.223 nan 8.250 nan 0.000 0.476 46 I N 1.529 122.032 120.570 -0.112 0.000 2.743 46 I HA 0.190 4.361 4.170 0.001 0.000 0.292 46 I C -1.789 174.273 176.117 -0.092 0.000 1.343 46 I CA -1.766 59.462 61.300 -0.120 0.000 1.038 46 I CB 2.445 40.346 38.000 -0.164 0.000 1.311 46 I HN 0.598 nan 8.210 nan 0.000 0.426 47 P HA -0.085 nan 4.420 nan 0.000 0.215 47 P C 0.175 177.435 177.300 -0.067 0.000 1.157 47 P CA 1.288 64.350 63.100 -0.062 0.000 0.863 47 P CB 0.268 31.937 31.700 -0.051 0.000 0.787 48 K N 0.316 120.668 120.400 -0.080 0.000 2.847 48 K HA 0.289 4.609 4.320 0.001 0.000 0.213 48 K C -0.698 175.825 176.600 -0.129 0.000 1.174 48 K CA -0.390 55.843 56.287 -0.090 0.000 1.095 48 K CB 0.586 33.037 32.500 -0.082 0.000 1.581 48 K HN -0.182 nan 8.250 nan 0.000 0.514 49 V N 2.699 122.542 119.914 -0.118 0.000 2.399 49 V HA -0.068 4.053 4.120 0.001 0.000 0.245 49 V C 0.874 176.888 176.094 -0.132 0.000 1.089 49 V CA 0.759 62.980 62.300 -0.132 0.000 1.196 49 V CB -0.354 31.409 31.823 -0.100 0.000 1.221 49 V HN 0.561 nan 8.190 nan 0.000 0.482 50 E N 3.621 123.688 120.200 -0.223 0.000 2.382 50 E HA 0.105 4.456 4.350 0.001 0.000 0.190 50 E C 0.794 177.357 176.600 -0.061 0.000 1.125 50 E CA -0.235 56.032 56.400 -0.222 0.000 0.929 50 E CB -0.045 29.339 29.700 -0.527 0.000 1.053 50 E HN 0.672 nan 8.360 nan 0.000 0.475 51 M N 1.605 121.191 119.600 -0.022 0.000 2.179 51 M HA -0.187 4.294 4.480 0.001 0.000 0.525 51 M C 0.148 176.517 176.300 0.116 0.000 1.330 51 M CA 0.581 55.916 55.300 0.058 0.000 0.654 51 M CB -0.188 32.429 32.600 0.029 0.000 1.948 51 M HN 0.080 nan 8.290 nan 0.000 0.563 52 S N 2.659 118.467 115.700 0.180 0.000 2.580 52 S HA 0.026 4.497 4.470 0.001 0.000 0.261 52 S C 0.024 174.689 174.600 0.109 0.000 1.366 52 S CA -0.666 57.635 58.200 0.167 0.000 0.996 52 S CB 0.309 63.607 63.200 0.163 0.000 0.902 52 S HN 0.533 nan 8.310 nan 0.000 0.566 53 D N 1.313 121.762 120.400 0.083 0.000 2.390 53 D HA 0.099 4.740 4.640 0.001 0.000 0.249 53 D C 0.373 176.694 176.300 0.035 0.000 1.144 53 D CA 0.205 54.238 54.000 0.056 0.000 0.880 53 D CB 0.399 41.224 40.800 0.042 0.000 1.182 53 D HN 0.386 nan 8.370 nan 0.000 0.451 54 M N 1.070 120.697 119.600 0.044 0.000 2.184 54 M HA 0.036 4.517 4.480 0.001 0.000 0.296 54 M C 0.059 176.319 176.300 -0.067 0.000 1.165 54 M CA 0.947 56.267 55.300 0.033 0.000 1.175 54 M CB 0.467 33.132 32.600 0.109 0.000 1.392 54 M HN 0.276 nan 8.290 nan 0.000 0.457 55 S N 0.018 115.611 115.700 -0.178 0.000 2.578 55 S HA 0.646 5.117 4.470 0.001 0.000 0.272 55 S C -1.621 172.801 174.600 -0.296 0.000 1.145 55 S CA -0.787 57.173 58.200 -0.400 0.000 0.835 55 S CB 1.448 64.110 63.200 -0.896 0.000 1.104 55 S HN 0.591 nan 8.310 nan 0.000 0.458 56 F N -0.515 119.296 119.950 -0.233 0.000 2.613 56 F HA 0.921 5.449 4.527 0.001 0.000 0.314 56 F C -0.270 175.532 175.800 0.005 0.000 1.075 56 F CA -0.735 57.120 58.000 -0.241 0.000 0.945 56 F CB 0.940 39.483 39.000 -0.762 0.000 1.310 56 F HN 0.396 nan 8.300 nan 0.000 0.467 57 S N 0.965 116.792 115.700 0.211 0.000 2.713 57 S HA 0.290 4.761 4.470 0.001 0.000 0.283 57 S C 0.923 175.466 174.600 -0.095 0.000 1.161 57 S CA -0.866 57.352 58.200 0.031 0.000 0.999 57 S CB 1.601 64.788 63.200 -0.021 0.000 1.039 57 S HN 0.808 nan 8.310 nan 0.000 0.548 58 K N 0.987 121.258 120.400 -0.216 0.000 2.259 58 K HA -0.220 4.100 4.320 0.001 0.000 0.206 58 K C 0.859 177.093 176.600 -0.610 0.000 1.044 58 K CA 1.882 57.950 56.287 -0.365 0.000 0.931 58 K CB -0.110 32.243 32.500 -0.244 0.000 0.726 58 K HN 0.664 nan 8.250 nan 0.000 0.467 59 D N -2.549 117.586 120.400 -0.442 0.000 2.402 59 D HA -0.066 4.575 4.640 0.001 0.000 0.216 59 D C -0.225 175.906 176.300 -0.282 0.000 1.128 59 D CA -0.153 53.584 54.000 -0.438 0.000 0.833 59 D CB -0.369 40.330 40.800 -0.169 0.000 0.971 59 D HN 0.413 nan 8.370 nan 0.000 0.503 60 W N 0.394 121.675 121.300 -0.031 0.000 1.619 60 W HA -0.266 4.394 4.660 0.001 0.000 0.250 60 W C 0.410 176.774 176.519 -0.257 0.000 1.014 60 W CA 0.306 57.523 57.345 -0.213 0.000 0.427 60 W CB -2.280 27.026 29.460 -0.257 0.000 2.027 60 W HN 0.202 nan 8.180 nan 0.000 1.216 61 S N 0.476 116.191 115.700 0.024 0.000 2.586 61 S HA 0.731 5.202 4.470 0.001 0.000 0.274 61 S C -0.461 174.057 174.600 -0.137 0.000 1.281 61 S CA -0.667 57.542 58.200 0.015 0.000 1.035 61 S CB 1.158 64.388 63.200 0.051 0.000 0.962 61 S HN 0.076 nan 8.310 nan 0.000 0.512 62 F N 1.926 121.735 119.950 -0.236 0.000 2.397 62 F HA 0.569 5.096 4.527 0.001 0.000 0.331 62 F C 0.059 175.683 175.800 -0.295 0.000 1.090 62 F CA -0.641 57.109 58.000 -0.417 0.000 1.065 62 F CB 1.259 39.681 39.000 -0.964 0.000 1.184 62 F HN 0.757 nan 8.300 nan 0.000 0.499 63 Y N 1.376 121.729 120.300 0.087 0.000 2.524 63 Y HA 0.836 5.387 4.550 0.001 0.000 0.347 63 Y C -1.561 174.515 175.900 0.293 0.000 1.005 63 Y CA -1.570 56.661 58.100 0.217 0.000 1.025 63 Y CB 1.599 40.088 38.460 0.048 0.000 1.275 63 Y HN 0.585 nan 8.280 nan 0.000 0.460 64 I N 3.302 124.098 120.570 0.377 0.000 2.827 64 I HA 0.449 4.620 4.170 0.001 0.000 0.298 64 I C -2.041 174.262 176.117 0.310 0.000 1.235 64 I CA -1.313 60.149 61.300 0.270 0.000 1.021 64 I CB 2.346 40.500 38.000 0.258 0.000 1.259 64 I HN 0.800 nan 8.210 nan 0.000 0.427 65 L N 7.338 128.742 121.223 0.302 0.000 2.313 65 L HA 0.644 4.984 4.340 0.001 0.000 0.273 65 L C -0.167 176.840 176.870 0.229 0.000 1.028 65 L CA -0.120 54.919 54.840 0.331 0.000 0.871 65 L CB 1.014 43.259 42.059 0.311 0.000 1.242 65 L HN 0.622 nan 8.230 nan 0.000 0.434 66 A N 4.558 127.485 122.820 0.178 0.000 2.475 66 A HA 0.429 4.750 4.320 0.001 0.000 0.293 66 A C -0.234 177.411 177.584 0.101 0.000 1.252 66 A CA 0.100 52.198 52.037 0.102 0.000 0.920 66 A CB -0.966 18.057 19.000 0.039 0.000 1.125 66 A HN 0.952 nan 8.150 nan 0.000 0.528 67 H N 0.535 119.599 119.070 -0.011 0.000 2.869 67 H HA 0.898 5.455 4.556 0.001 0.000 0.342 67 H C -0.049 175.251 175.328 -0.046 0.000 1.250 67 H CA -0.008 56.016 56.048 -0.039 0.000 1.217 67 H CB 1.882 31.639 29.762 -0.009 0.000 1.917 67 H HN 0.541 nan 8.280 nan 0.000 0.586 68 T N -1.197 113.055 114.554 -0.504 0.000 2.659 68 T HA 0.201 4.552 4.350 0.001 0.000 0.278 68 T C -1.849 172.782 174.700 -0.116 0.000 1.603 68 T CA -0.251 61.594 62.100 -0.424 0.000 1.012 68 T CB 0.219 68.937 68.868 -0.250 0.000 1.987 68 T HN 0.959 nan 8.240 nan 0.000 0.429 69 E N 1.286 121.468 120.200 -0.030 0.000 2.292 69 E HA 0.611 4.962 4.350 0.001 0.000 0.272 69 E C -1.500 175.214 176.600 0.190 0.000 0.881 69 E CA -0.719 55.748 56.400 0.112 0.000 0.754 69 E CB 2.161 31.908 29.700 0.079 0.000 1.201 69 E HN 0.595 nan 8.360 nan 0.000 0.425 70 F N -0.346 119.589 119.950 -0.025 0.000 2.869 70 F HA 0.774 5.301 4.527 0.001 0.000 0.325 70 F C -1.590 174.210 175.800 0.001 0.000 1.184 70 F CA -1.358 56.615 58.000 -0.044 0.000 0.951 70 F CB 1.396 40.337 39.000 -0.099 0.000 1.421 70 F HN 0.227 nan 8.300 nan 0.000 0.501 71 T N 2.234 116.405 114.554 -0.637 0.000 2.985 71 T HA 0.445 4.796 4.350 0.001 0.000 0.315 71 T C -2.994 171.239 174.700 -0.778 0.000 1.001 71 T CA -1.046 60.652 62.100 -0.670 0.000 1.016 71 T CB 1.192 69.905 68.868 -0.258 0.000 0.993 71 T HN 0.393 nan 8.240 nan 0.000 0.454 72 P HA 0.033 nan 4.420 nan 0.000 0.265 72 P C 0.139 177.360 177.300 -0.133 0.000 1.167 72 P CA 0.457 63.305 63.100 -0.420 0.000 0.760 72 P CB 0.347 31.974 31.700 -0.121 0.000 0.783 73 T N -0.204 114.345 114.554 -0.009 0.000 2.724 73 T HA 0.477 4.827 4.350 0.001 0.000 0.274 73 T C 0.155 174.855 174.700 0.001 0.000 0.984 73 T CA -0.598 61.483 62.100 -0.030 0.000 1.024 73 T CB 1.659 70.483 68.868 -0.075 0.000 1.320 73 T HN 0.190 nan 8.240 nan 0.000 0.555 74 E N 0.603 120.789 120.200 -0.023 0.000 3.536 74 E HA 0.308 4.658 4.350 0.001 0.000 0.381 74 E C 1.394 177.991 176.600 -0.006 0.000 0.471 74 E CA 0.167 56.569 56.400 0.004 0.000 2.090 74 E CB -0.466 29.236 29.700 0.004 0.000 2.208 74 E HN 0.712 nan 8.360 nan 0.000 0.475 75 T N 1.969 116.520 114.554 -0.006 0.000 3.272 75 T HA 0.057 4.407 4.350 0.001 0.000 0.250 75 T C -0.217 174.473 174.700 -0.017 0.000 1.082 75 T CA 0.070 62.167 62.100 -0.005 0.000 0.968 75 T CB -0.421 68.446 68.868 -0.001 0.000 1.015 75 T HN 0.197 nan 8.240 nan 0.000 0.563 76 D N 1.905 122.281 120.400 -0.041 0.000 2.973 76 D HA 0.071 4.712 4.640 0.001 0.000 0.263 76 D C 0.358 176.588 176.300 -0.118 0.000 1.266 76 D CA -0.434 53.549 54.000 -0.029 0.000 0.975 76 D CB -0.152 40.653 40.800 0.008 0.000 1.032 76 D HN 0.220 nan 8.370 nan 0.000 0.510 77 T N -1.015 113.525 114.554 -0.024 0.000 2.724 77 T HA 0.087 4.437 4.350 0.001 0.000 0.324 77 T C 0.032 174.914 174.700 0.302 0.000 1.071 77 T CA 0.097 62.236 62.100 0.065 0.000 1.061 77 T CB 0.543 69.568 68.868 0.261 0.000 0.990 77 T HN 0.143 nan 8.240 nan 0.000 0.543 78 Y N -0.468 120.022 120.300 0.318 0.000 2.686 78 Y HA 0.793 5.344 4.550 0.001 0.000 0.330 78 Y C 0.492 176.075 175.900 -0.528 0.000 1.082 78 Y CA -1.667 56.364 58.100 -0.116 0.000 1.158 78 Y CB 1.392 39.585 38.460 -0.444 0.000 1.333 78 Y HN 1.123 nan 8.280 nan 0.000 0.519 79 A N -0.694 121.876 122.820 -0.416 0.000 2.568 79 A HA 0.627 4.948 4.320 0.001 0.000 0.291 79 A C -1.876 175.580 177.584 -0.213 0.000 1.159 79 A CA -0.639 51.102 52.037 -0.493 0.000 0.679 79 A CB 0.937 19.348 19.000 -0.983 0.000 1.285 79 A HN 0.740 nan 8.150 nan 0.000 0.428 80 c N 0.573 119.095 118.600 -0.131 0.000 2.264 80 c HA 0.710 5.281 4.570 0.001 0.000 0.324 80 c C 0.421 174.466 174.090 -0.074 0.000 1.267 80 c CA -0.424 55.861 56.329 -0.073 0.000 1.618 80 c CB -0.190 42.313 42.510 -0.012 0.000 2.278 80 c HN 0.775 nan 8.230 nan 0.000 0.499 81 R N 4.119 124.572 120.500 -0.078 0.000 2.272 81 R HA 0.516 4.856 4.340 0.001 0.000 0.334 81 R C -1.142 175.128 176.300 -0.049 0.000 1.117 81 R CA 0.244 56.309 56.100 -0.058 0.000 0.966 81 R CB 0.019 30.282 30.300 -0.061 0.000 1.049 81 R HN 0.570 nan 8.270 nan 0.000 0.477 82 V N 5.149 125.040 119.914 -0.038 0.000 2.483 82 V HA 0.464 4.584 4.120 0.001 0.000 0.297 82 V C -0.349 175.731 176.094 -0.024 0.000 1.027 82 V CA -0.781 61.491 62.300 -0.046 0.000 0.855 82 V CB 1.718 33.504 31.823 -0.062 0.000 0.995 82 V HN 0.667 nan 8.190 nan 0.000 0.424 83 K N 3.112 123.501 120.400 -0.018 0.000 2.469 83 K HA 0.660 4.980 4.320 0.001 0.000 0.254 83 K C -1.665 174.968 176.600 0.055 0.000 0.939 83 K CA -0.735 55.560 56.287 0.013 0.000 0.812 83 K CB 1.997 34.498 32.500 0.002 0.000 1.301 83 K HN 0.891 nan 8.250 nan 0.000 0.433 84 H N 2.048 121.089 119.070 -0.049 0.000 3.123 84 H HA 0.047 4.604 4.556 0.001 0.000 0.346 84 H C -0.676 174.646 175.328 -0.010 0.000 1.138 84 H CA -0.330 55.690 56.048 -0.046 0.000 1.273 84 H CB 2.136 31.847 29.762 -0.085 0.000 1.926 84 H HN 0.797 nan 8.280 nan 0.000 0.524 85 D N 2.075 122.234 120.400 -0.401 0.000 2.389 85 D HA -0.125 4.516 4.640 0.001 0.000 0.221 85 D C 1.591 177.913 176.300 0.036 0.000 0.974 85 D CA 1.522 55.425 54.000 -0.162 0.000 0.923 85 D CB 0.254 40.927 40.800 -0.211 0.000 0.892 85 D HN 0.556 nan 8.370 nan 0.000 0.518 86 S N -1.171 114.711 115.700 0.303 0.000 2.406 86 S HA -0.065 4.406 4.470 0.001 0.000 0.228 86 S C 0.920 175.606 174.600 0.144 0.000 1.020 86 S CA 0.299 58.665 58.200 0.276 0.000 0.965 86 S CB -0.083 63.319 63.200 0.336 0.000 0.798 86 S HN 0.130 nan 8.310 nan 0.000 0.488 87 M N 0.357 120.031 119.600 0.124 0.000 2.528 87 M HA 0.757 5.238 4.480 0.001 0.000 0.321 87 M C 0.879 177.211 176.300 0.053 0.000 1.153 87 M CA -0.381 54.964 55.300 0.074 0.000 0.951 87 M CB 1.656 34.293 32.600 0.063 0.000 1.705 87 M HN -0.037 nan 8.290 nan 0.000 0.451 88 A N 0.704 123.548 122.820 0.040 0.000 2.067 88 A HA -0.017 4.303 4.320 0.001 0.000 0.219 88 A C 0.559 178.159 177.584 0.026 0.000 1.158 88 A CA 1.354 53.409 52.037 0.030 0.000 0.661 88 A CB -0.721 18.294 19.000 0.025 0.000 0.801 88 A HN 0.874 nan 8.150 nan 0.000 0.452 89 E N -0.592 119.626 120.200 0.030 0.000 2.256 89 E HA 0.632 4.983 4.350 0.001 0.000 0.267 89 E C -3.088 173.529 176.600 0.030 0.000 0.892 89 E CA -2.461 53.955 56.400 0.027 0.000 0.775 89 E CB 1.184 30.899 29.700 0.025 0.000 1.207 89 E HN -0.003 nan 8.360 nan 0.000 0.420 90 P HA 0.282 nan 4.420 nan 0.000 0.275 90 P C -1.037 176.279 177.300 0.026 0.000 1.266 90 P CA -0.618 62.497 63.100 0.025 0.000 0.793 90 P CB 0.561 32.272 31.700 0.018 0.000 1.074 91 K N -1.116 119.297 120.400 0.023 0.000 2.578 91 K HA 0.725 5.046 4.320 0.001 0.000 0.287 91 K C -1.491 175.124 176.600 0.024 0.000 1.010 91 K CA -0.585 55.719 56.287 0.028 0.000 0.889 91 K CB 2.059 34.575 32.500 0.027 0.000 1.514 91 K HN 0.371 nan 8.250 nan 0.000 0.424 92 T N 0.466 115.045 114.554 0.040 0.000 3.128 92 T HA 0.304 4.654 4.350 0.001 0.000 0.363 92 T C -1.648 173.100 174.700 0.080 0.000 1.610 92 T CA -0.712 61.412 62.100 0.040 0.000 1.126 92 T CB 1.302 70.184 68.868 0.024 0.000 1.416 92 T HN 0.265 nan 8.240 nan 0.000 0.480 93 V N 1.594 121.555 119.914 0.078 0.000 3.019 93 V HA 0.681 4.802 4.120 0.001 0.000 0.317 93 V C -1.182 174.999 176.094 0.144 0.000 1.094 93 V CA -1.126 61.254 62.300 0.133 0.000 1.000 93 V CB 1.691 33.580 31.823 0.110 0.000 1.060 93 V HN 0.854 nan 8.190 nan 0.000 0.443 94 Y N 0.199 120.567 120.300 0.112 0.000 2.361 94 Y HA 0.449 5.000 4.550 0.001 0.000 0.332 94 Y C 0.254 176.281 175.900 0.213 0.000 1.101 94 Y CA -0.068 58.127 58.100 0.159 0.000 1.137 94 Y CB 1.294 39.831 38.460 0.129 0.000 1.207 94 Y HN 0.836 nan 8.280 nan 0.000 0.463 95 W N 3.592 124.958 121.300 0.110 0.000 1.819 95 W HA -0.009 4.652 4.660 0.001 0.000 0.323 95 W C -0.227 176.376 176.519 0.139 0.000 1.296 95 W CA 0.812 58.220 57.345 0.105 0.000 1.544 95 W CB 0.238 29.761 29.460 0.105 0.000 1.425 95 W HN 0.432 nan 8.180 nan 0.000 0.726 96 D N -0.302 119.963 120.400 -0.226 0.000 2.717 96 D HA 0.168 4.809 4.640 0.001 0.000 0.223 96 D C 0.658 176.664 176.300 -0.490 0.000 1.240 96 D CA -0.598 53.274 54.000 -0.214 0.000 0.801 96 D CB 1.516 42.218 40.800 -0.163 0.000 1.556 96 D HN 0.301 nan 8.370 nan 0.000 0.462 97 R N 0.515 120.920 120.500 -0.157 0.000 2.073 97 R HA -0.060 4.281 4.340 0.001 0.000 0.229 97 R C 1.603 177.825 176.300 -0.129 0.000 1.120 97 R CA 1.390 57.429 56.100 -0.101 0.000 0.967 97 R CB 0.170 30.491 30.300 0.036 0.000 0.862 97 R HN 0.551 nan 8.270 nan 0.000 0.436 98 D N -0.330 120.008 120.400 -0.103 0.000 2.259 98 D HA -0.057 4.584 4.640 0.001 0.000 0.216 98 D C 0.984 177.230 176.300 -0.090 0.000 0.961 98 D CA 0.433 54.392 54.000 -0.069 0.000 0.878 98 D CB 0.225 41.003 40.800 -0.037 0.000 1.009 98 D HN 0.053 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.529 119.600 -0.119 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 99 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411