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 3cdf_1_F DATA FIRST_RESID -1 DATA SEQUENCE STDIQMTQSP SSLSASVGDR VTITcQASQD ISNYLNWYQQ KPGKAPKLLI DATA SEQUENCE YDASNLETGV PSRFSGSGSG TDFTFTISSL QPEDIATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.601 174.600 0.001 0.000 1.055 -1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 -1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 0 T N 0.358 114.916 114.554 0.006 0.000 2.897 0 T HA 0.465 4.815 4.350 0.000 0.000 0.294 0 T C -0.265 174.441 174.700 0.010 0.000 1.004 0 T CA -0.723 61.382 62.100 0.007 0.000 1.106 0 T CB 0.180 69.054 68.868 0.011 0.000 0.949 0 T HN 0.406 nan 8.240 nan 0.000 0.520 1 D N 1.955 122.360 120.400 0.009 0.000 2.506 1 D HA 0.065 4.705 4.640 0.000 0.000 0.234 1 D C 0.588 176.899 176.300 0.020 0.000 1.143 1 D CA -0.110 53.897 54.000 0.012 0.000 0.871 1 D CB 0.334 41.141 40.800 0.012 0.000 1.190 1 D HN 0.407 nan 8.370 nan 0.000 0.459 2 I N 2.505 123.089 120.570 0.022 0.000 2.533 2 I HA -0.040 4.130 4.170 0.000 0.000 0.284 2 I C 0.761 176.895 176.117 0.028 0.000 1.109 2 I CA 0.014 61.330 61.300 0.026 0.000 1.412 2 I CB 0.122 38.136 38.000 0.022 0.000 1.396 2 I HN 0.094 nan 8.210 nan 0.000 0.543 3 Q N 6.316 126.137 119.800 0.034 0.000 2.278 3 Q HA 0.418 4.758 4.340 0.000 0.000 0.257 3 Q C -0.526 175.500 176.000 0.044 0.000 0.928 3 Q CA -0.636 55.191 55.803 0.041 0.000 0.932 3 Q CB 2.247 31.011 28.738 0.043 0.000 1.221 3 Q HN 0.391 nan 8.270 nan 0.000 0.434 4 M N 2.158 121.784 119.600 0.043 0.000 2.088 4 M HA 0.273 4.753 4.480 0.000 0.000 0.346 4 M C -0.244 176.099 176.300 0.071 0.000 1.111 4 M CA -0.358 54.967 55.300 0.041 0.000 1.017 4 M CB 0.837 33.435 32.600 -0.003 0.000 1.568 4 M HN 0.239 nan 8.290 nan 0.000 0.445 5 T N 3.654 118.261 114.554 0.088 0.000 2.781 5 T HA 0.345 4.695 4.350 0.000 0.000 0.305 5 T C -0.010 174.765 174.700 0.125 0.000 1.001 5 T CA -0.377 61.781 62.100 0.098 0.000 0.950 5 T CB 0.724 69.645 68.868 0.089 0.000 0.955 5 T HN 0.556 nan 8.240 nan 0.000 0.471 6 Q N 2.481 122.360 119.800 0.132 0.000 2.271 6 Q HA 0.624 4.964 4.340 0.000 0.000 0.258 6 Q C -0.906 175.187 176.000 0.155 0.000 0.936 6 Q CA -0.497 55.409 55.803 0.172 0.000 0.909 6 Q CB 1.114 29.959 28.738 0.178 0.000 1.253 6 Q HN 0.598 nan 8.270 nan 0.000 0.440 7 S N 4.194 119.997 115.700 0.171 0.000 2.540 7 S HA 0.694 5.165 4.470 0.000 0.000 0.275 7 S C -2.748 171.932 174.600 0.133 0.000 1.123 7 S CA -1.423 56.856 58.200 0.131 0.000 0.907 7 S CB 1.665 64.930 63.200 0.108 0.000 1.081 7 S HN 0.585 nan 8.310 nan 0.000 0.476 8 P HA 0.312 nan 4.420 nan 0.000 0.284 8 P C 0.412 177.763 177.300 0.086 0.000 1.292 8 P CA -0.407 62.743 63.100 0.083 0.000 0.800 8 P CB 1.060 32.798 31.700 0.064 0.000 1.188 9 S N -0.606 115.136 115.700 0.070 0.000 2.395 9 S HA 0.032 4.502 4.470 0.000 0.000 0.225 9 S C 0.747 175.382 174.600 0.059 0.000 1.027 9 S CA 1.033 59.271 58.200 0.063 0.000 0.965 9 S CB -0.513 62.720 63.200 0.054 0.000 0.812 9 S HN 0.725 nan 8.310 nan 0.000 0.482 10 S N 0.197 115.931 115.700 0.057 0.000 2.550 10 S HA 0.705 5.175 4.470 0.000 0.000 0.270 10 S C -1.248 173.384 174.600 0.053 0.000 1.145 10 S CA -0.954 57.280 58.200 0.057 0.000 0.852 10 S CB 1.702 64.931 63.200 0.048 0.000 1.119 10 S HN 0.679 nan 8.310 nan 0.000 0.465 11 L N -1.278 119.978 121.223 0.055 0.000 2.540 11 L HA 0.991 5.331 4.340 0.000 0.000 0.256 11 L C -0.734 176.160 176.870 0.040 0.000 1.001 11 L CA -0.657 54.209 54.840 0.042 0.000 0.843 11 L CB 1.717 43.797 42.059 0.037 0.000 1.436 11 L HN 0.970 nan 8.230 nan 0.000 0.410 12 S N 0.607 116.324 115.700 0.029 0.000 2.500 12 S HA 1.033 5.503 4.470 0.000 0.000 0.301 12 S C -0.485 174.123 174.600 0.014 0.000 1.092 12 S CA 0.142 58.357 58.200 0.025 0.000 1.030 12 S CB 1.566 64.779 63.200 0.022 0.000 1.031 12 S HN 1.792 nan 8.310 nan 0.000 0.483 13 A N 2.229 125.056 122.820 0.011 0.000 2.567 13 A HA 0.890 5.211 4.320 0.000 0.000 0.289 13 A C -0.418 177.165 177.584 -0.002 0.000 1.177 13 A CA -0.885 51.152 52.037 -0.001 0.000 0.694 13 A CB 1.063 20.055 19.000 -0.014 0.000 1.292 13 A HN 0.849 nan 8.150 nan 0.000 0.425 14 S N -0.580 115.113 115.700 -0.011 0.000 2.654 14 S HA 0.526 4.996 4.470 0.000 0.000 0.283 14 S C 0.064 174.654 174.600 -0.017 0.000 1.180 14 S CA -0.553 57.641 58.200 -0.010 0.000 1.021 14 S CB 1.450 64.642 63.200 -0.013 0.000 1.018 14 S HN 0.777 nan 8.310 nan 0.000 0.532 15 V N 2.116 122.022 119.914 -0.012 0.000 2.644 15 V HA 0.280 4.400 4.120 0.000 0.000 0.305 15 V C 1.553 177.627 176.094 -0.032 0.000 1.053 15 V CA 1.762 64.051 62.300 -0.019 0.000 1.186 15 V CB -0.241 31.575 31.823 -0.011 0.000 0.895 15 V HN 1.299 nan 8.190 nan 0.000 0.490 16 G N 3.539 112.310 108.800 -0.048 0.000 2.241 16 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 16 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 16 G C 0.021 174.877 174.900 -0.075 0.000 0.998 16 G CA 0.103 45.167 45.100 -0.061 0.000 0.621 16 G HN 0.672 nan 8.290 nan 0.000 0.519 17 D N 0.372 120.731 120.400 -0.068 0.000 2.362 17 D HA 0.396 5.036 4.640 0.000 0.000 0.242 17 D C 0.891 177.128 176.300 -0.105 0.000 1.132 17 D CA -0.204 53.752 54.000 -0.073 0.000 0.907 17 D CB 0.607 41.373 40.800 -0.055 0.000 1.195 17 D HN 0.424 nan 8.370 nan 0.000 0.429 18 R N 1.143 121.579 120.500 -0.107 0.000 2.267 18 R HA 0.315 4.655 4.340 0.000 0.000 0.319 18 R C -1.137 175.083 176.300 -0.134 0.000 1.067 18 R CA -0.417 55.600 56.100 -0.139 0.000 0.936 18 R CB 0.352 30.579 30.300 -0.122 0.000 1.006 18 R HN 0.121 nan 8.270 nan 0.000 0.452 19 V N 4.168 123.973 119.914 -0.180 0.000 2.435 19 V HA 0.341 4.461 4.120 0.000 0.000 0.290 19 V C -0.238 175.747 176.094 -0.182 0.000 1.030 19 V CA -0.432 61.774 62.300 -0.157 0.000 0.881 19 V CB 1.994 33.716 31.823 -0.169 0.000 0.983 19 V HN 0.836 nan 8.190 nan 0.000 0.445 20 T N 6.347 120.837 114.554 -0.106 0.000 2.840 20 T HA 0.675 5.025 4.350 0.000 0.000 0.287 20 T C -0.516 174.176 174.700 -0.014 0.000 0.991 20 T CA -0.166 61.880 62.100 -0.091 0.000 0.964 20 T CB 0.969 69.798 68.868 -0.065 0.000 0.954 20 T HN 0.375 nan 8.240 nan 0.000 0.438 21 I N 3.072 123.649 120.570 0.011 0.000 2.569 21 I HA 0.552 4.722 4.170 0.000 0.000 0.296 21 I C 0.404 176.617 176.117 0.160 0.000 1.028 21 I CA -0.855 60.509 61.300 0.108 0.000 1.082 21 I CB 2.411 40.511 38.000 0.167 0.000 1.264 21 I HN 0.643 nan 8.210 nan 0.000 0.429 22 T N 1.158 115.866 114.554 0.255 0.000 2.924 22 T HA 0.606 4.956 4.350 0.000 0.000 0.291 22 T C -0.915 174.051 174.700 0.443 0.000 1.045 22 T CA -0.806 61.493 62.100 0.332 0.000 1.015 22 T CB 1.893 70.883 68.868 0.203 0.000 1.103 22 T HN 0.689 nan 8.240 nan 0.000 0.496 23 c N 2.454 121.348 118.600 0.489 0.000 2.516 23 c HA 0.633 5.203 4.570 0.000 0.000 0.338 23 c C -0.739 173.557 174.090 0.343 0.000 1.132 23 c CA -0.320 56.222 56.329 0.355 0.000 1.310 23 c CB 0.639 43.287 42.510 0.231 0.000 1.898 23 c HN 1.111 nan 8.230 nan 0.000 0.452 24 Q N 3.901 123.839 119.800 0.231 0.000 2.293 24 Q HA 0.711 5.051 4.340 0.000 0.000 0.261 24 Q C -0.337 175.770 176.000 0.178 0.000 0.960 24 Q CA -0.273 55.657 55.803 0.212 0.000 0.882 24 Q CB 1.796 30.615 28.738 0.136 0.000 1.275 24 Q HN 0.957 nan 8.270 nan 0.000 0.445 25 A N 2.084 125.035 122.820 0.218 0.000 2.310 25 A HA 0.308 4.628 4.320 0.000 0.000 0.299 25 A C 0.821 178.470 177.584 0.108 0.000 1.147 25 A CA -0.090 52.036 52.037 0.149 0.000 0.818 25 A CB 0.780 19.895 19.000 0.191 0.000 1.096 25 A HN 0.959 nan 8.150 nan 0.000 0.495 26 S N 1.189 116.934 115.700 0.075 0.000 2.515 26 S HA 0.041 4.511 4.470 0.000 0.000 0.231 26 S C 0.580 175.212 174.600 0.054 0.000 0.987 26 S CA 0.761 58.996 58.200 0.059 0.000 0.936 26 S CB -0.197 63.030 63.200 0.046 0.000 0.766 26 S HN 0.755 nan 8.310 nan 0.000 0.528 27 Q N -0.002 119.835 119.800 0.062 0.000 2.511 27 Q HA 0.326 4.667 4.340 0.000 0.000 0.289 27 Q C -1.798 174.249 176.000 0.077 0.000 1.021 27 Q CA -0.913 54.924 55.803 0.057 0.000 0.785 27 Q CB 1.251 30.015 28.738 0.043 0.000 1.472 27 Q HN 0.144 nan 8.270 nan 0.000 0.411 28 D N 2.095 122.537 120.400 0.069 0.000 2.434 28 D HA 0.068 4.708 4.640 0.000 0.000 0.252 28 D C 0.218 176.580 176.300 0.104 0.000 1.185 28 D CA 0.370 54.422 54.000 0.085 0.000 0.886 28 D CB 0.636 41.470 40.800 0.057 0.000 1.148 28 D HN 0.563 nan 8.370 nan 0.000 0.483 29 I N 1.002 121.666 120.570 0.156 0.000 3.936 29 I HA 0.165 4.335 4.170 0.000 0.000 0.330 29 I C 0.973 177.196 176.117 0.178 0.000 1.509 29 I CA -0.721 60.669 61.300 0.150 0.000 1.126 29 I CB 0.279 38.333 38.000 0.090 0.000 1.115 29 I HN 0.310 nan 8.210 nan 0.000 0.424 30 S N 3.836 119.620 115.700 0.140 0.000 4.054 30 S HA -0.325 4.145 4.470 0.000 0.000 0.618 30 S C 0.933 175.569 174.600 0.060 0.000 2.026 30 S CA 2.242 60.467 58.200 0.041 0.000 4.205 30 S CB -1.213 61.947 63.200 -0.067 0.000 0.233 30 S HN 0.946 nan 8.310 nan 0.000 0.612 31 N N 0.852 119.427 118.700 -0.209 0.000 2.273 31 N HA 0.167 4.907 4.740 0.000 0.000 0.231 31 N C -0.679 174.673 175.510 -0.263 0.000 1.134 31 N CA 0.002 52.978 53.050 -0.123 0.000 0.856 31 N CB -0.404 37.998 38.487 -0.142 0.000 1.068 31 N HN 0.551 nan 8.380 nan 0.000 0.510 32 Y N 1.287 121.489 120.300 -0.164 0.000 2.667 32 Y HA 0.416 4.966 4.550 0.000 0.000 0.340 32 Y C -0.091 175.628 175.900 -0.302 0.000 1.303 32 Y CA -0.674 57.182 58.100 -0.406 0.000 1.769 32 Y CB -0.083 37.922 38.460 -0.758 0.000 1.804 32 Y HN 0.120 nan 8.280 nan 0.000 0.451 33 L N 1.877 123.040 121.223 -0.101 0.000 2.431 33 L HA 0.633 4.973 4.340 0.000 0.000 0.266 33 L C -1.408 175.351 176.870 -0.184 0.000 0.978 33 L CA -0.476 54.172 54.840 -0.319 0.000 0.822 33 L CB 1.538 43.072 42.059 -0.875 0.000 1.310 33 L HN 0.173 nan 8.230 nan 0.000 0.409 34 N N 2.844 121.367 118.700 -0.296 0.000 2.328 34 N HA 0.528 5.268 4.740 0.000 0.000 0.299 34 N C -1.942 173.251 175.510 -0.528 0.000 1.179 34 N CA -0.246 52.620 53.050 -0.308 0.000 0.793 34 N CB 1.682 39.962 38.487 -0.344 0.000 1.366 34 N HN 0.513 nan 8.380 nan 0.000 0.493 35 W N 0.709 121.822 121.300 -0.312 0.000 2.656 35 W HA 0.475 5.135 4.660 -0.000 0.000 0.327 35 W C -0.792 175.471 176.519 -0.427 0.000 1.041 35 W CA -0.486 56.693 57.345 -0.277 0.000 1.229 35 W CB 0.955 30.247 29.460 -0.280 0.000 1.397 35 W HN 0.353 nan 8.180 nan 0.000 0.479 36 Y N 1.157 121.570 120.300 0.189 0.000 2.485 36 Y HA 0.357 4.907 4.550 -0.000 0.000 0.345 36 Y C 0.024 175.954 175.900 0.048 0.000 0.998 36 Y CA -1.323 56.852 58.100 0.124 0.000 1.059 36 Y CB 2.106 40.667 38.460 0.170 0.000 1.234 36 Y HN 0.287 nan 8.280 nan 0.000 0.461 37 Q N 2.839 122.683 119.800 0.073 0.000 2.271 37 Q HA 0.318 4.658 4.340 0.000 0.000 0.258 37 Q C -1.293 174.622 176.000 -0.141 0.000 0.936 37 Q CA -0.830 54.806 55.803 -0.279 0.000 0.909 37 Q CB 1.506 30.082 28.738 -0.271 0.000 1.253 37 Q HN 0.783 nan 8.270 nan 0.000 0.440 38 Q N 3.817 123.497 119.800 -0.200 0.000 2.331 38 Q HA 0.403 4.743 4.340 0.000 0.000 0.267 38 Q C -1.527 174.412 176.000 -0.102 0.000 1.006 38 Q CA -0.540 55.212 55.803 -0.086 0.000 0.818 38 Q CB 1.363 30.102 28.738 0.002 0.000 1.276 38 Q HN 0.474 nan 8.270 nan 0.000 0.450 39 K N 4.049 124.411 120.400 -0.064 0.000 2.267 39 K HA 0.533 4.853 4.320 0.000 0.000 0.246 39 K C -2.625 173.957 176.600 -0.030 0.000 0.954 39 K CA -2.291 53.972 56.287 -0.041 0.000 0.824 39 K CB 1.841 34.325 32.500 -0.025 0.000 1.167 39 K HN 0.464 nan 8.250 nan 0.000 0.431 40 P HA -0.029 nan 4.420 nan 0.000 0.264 40 P C 0.423 177.711 177.300 -0.020 0.000 1.193 40 P CA 0.890 63.978 63.100 -0.020 0.000 0.763 40 P CB 0.454 32.147 31.700 -0.011 0.000 0.810 41 G N 1.765 110.549 108.800 -0.027 0.000 2.179 41 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 41 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 41 G C 0.091 174.975 174.900 -0.026 0.000 0.977 41 G CA 0.023 45.108 45.100 -0.025 0.000 0.641 41 G HN 0.537 nan 8.290 nan 0.000 0.533 42 K N 0.060 120.442 120.400 -0.030 0.000 2.295 42 K HA 0.772 5.092 4.320 0.000 0.000 0.239 42 K C 0.521 177.099 176.600 -0.037 0.000 0.991 42 K CA -0.329 55.943 56.287 -0.026 0.000 0.845 42 K CB 1.827 34.316 32.500 -0.019 0.000 1.197 42 K HN 0.482 nan 8.250 nan 0.000 0.441 43 A N 2.187 124.990 122.820 -0.029 0.000 2.445 43 A HA 0.254 4.574 4.320 0.000 0.000 0.242 43 A C -2.247 175.322 177.584 -0.026 0.000 1.075 43 A CA -0.970 51.046 52.037 -0.035 0.000 0.777 43 A CB -0.582 18.409 19.000 -0.015 0.000 1.013 43 A HN 0.352 nan 8.150 nan 0.000 0.493 44 P HA 0.051 nan 4.420 nan 0.000 0.261 44 P C -0.524 176.867 177.300 0.152 0.000 1.183 44 P CA 0.447 63.541 63.100 -0.010 0.000 0.761 44 P CB 0.321 31.891 31.700 -0.217 0.000 0.785 45 K N 4.174 124.686 120.400 0.187 0.000 2.240 45 K HA 0.297 4.617 4.320 0.000 0.000 0.271 45 K C -0.621 176.086 176.600 0.178 0.000 1.018 45 K CA -0.932 55.444 56.287 0.147 0.000 0.874 45 K CB 0.422 32.946 32.500 0.040 0.000 1.098 45 K HN 0.248 nan 8.250 nan 0.000 0.458 46 L N 6.157 127.450 121.223 0.117 0.000 2.410 46 L HA 0.097 4.437 4.340 0.000 0.000 0.273 46 L C 0.124 176.939 176.870 -0.092 0.000 1.144 46 L CA 0.564 55.310 54.840 -0.156 0.000 0.863 46 L CB 0.452 42.437 42.059 -0.123 0.000 1.140 46 L HN 0.863 nan 8.230 nan 0.000 0.463 47 L N 5.229 126.386 121.223 -0.108 0.000 2.433 47 L HA 0.296 4.636 4.340 0.000 0.000 0.200 47 L C -0.032 176.904 176.870 0.110 0.000 1.059 47 L CA 0.021 54.849 54.840 -0.020 0.000 0.835 47 L CB 0.080 42.118 42.059 -0.035 0.000 1.076 47 L HN 0.426 nan 8.230 nan 0.000 0.481 48 I N 0.212 120.874 120.570 0.152 0.000 2.466 48 I HA 0.272 4.442 4.170 0.000 0.000 0.289 48 I C -0.980 175.238 176.117 0.168 0.000 1.026 48 I CA -0.680 60.742 61.300 0.204 0.000 1.078 48 I CB 1.561 39.783 38.000 0.371 0.000 1.249 48 I HN 0.023 nan 8.210 nan 0.000 0.429 49 Y N 2.381 122.704 120.300 0.039 0.000 2.549 49 Y HA 0.592 5.143 4.550 0.001 0.000 0.339 49 Y C 0.011 175.956 175.900 0.075 0.000 1.053 49 Y CA -1.357 56.746 58.100 0.006 0.000 1.105 49 Y CB 0.838 39.276 38.460 -0.037 0.000 1.258 49 Y HN 0.561 nan 8.280 nan 0.000 0.478 50 D N 1.726 122.258 120.400 0.221 0.000 2.689 50 D HA -0.245 4.395 4.640 0.000 0.000 0.237 50 D C 1.141 177.450 176.300 0.015 0.000 1.148 50 D CA 1.647 55.712 54.000 0.110 0.000 0.656 50 D CB -1.256 39.614 40.800 0.116 0.000 1.050 50 D HN 1.434 nan 8.370 nan 0.000 0.426 51 A N -1.323 121.542 122.820 0.075 0.000 3.275 51 A HA -0.374 3.946 4.320 0.000 0.000 0.241 51 A C 1.720 179.429 177.584 0.208 0.000 0.607 51 A CA 3.027 55.182 52.037 0.197 0.000 1.181 51 A CB -1.744 17.430 19.000 0.290 0.000 1.304 51 A HN 1.388 nan 8.150 nan 0.000 0.682 52 S N -1.355 114.372 115.700 0.045 0.000 2.820 52 S HA 0.346 4.816 4.470 0.000 0.000 0.265 52 S C -0.196 174.338 174.600 -0.110 0.000 1.043 52 S CA 0.446 58.650 58.200 0.007 0.000 1.245 52 S CB -0.458 62.748 63.200 0.010 0.000 1.187 52 S HN 0.677 nan 8.310 nan 0.000 0.673 53 N N 2.041 120.558 118.700 -0.305 0.000 2.455 53 N HA 0.540 5.280 4.740 0.000 0.000 0.280 53 N C -1.154 174.140 175.510 -0.361 0.000 1.055 53 N CA -0.610 52.132 53.050 -0.514 0.000 0.961 53 N CB 1.337 39.095 38.487 -1.215 0.000 1.121 53 N HN 0.223 nan 8.380 nan 0.000 0.476 54 L N 1.996 123.155 121.223 -0.106 0.000 2.313 54 L HA 0.224 4.564 4.340 0.000 0.000 0.282 54 L C 0.296 177.286 176.870 0.200 0.000 1.092 54 L CA -0.334 54.543 54.840 0.061 0.000 0.831 54 L CB 0.226 42.327 42.059 0.071 0.000 1.159 54 L HN 0.508 nan 8.230 nan 0.000 0.442 55 E N 2.806 123.163 120.200 0.263 0.000 2.398 55 E HA 0.094 4.444 4.350 0.000 0.000 0.263 55 E C -0.515 176.178 176.600 0.155 0.000 1.046 55 E CA 0.033 56.597 56.400 0.273 0.000 0.908 55 E CB 0.597 30.401 29.700 0.173 0.000 0.963 55 E HN 0.707 nan 8.360 nan 0.000 0.431 56 T N 3.818 118.440 114.554 0.114 0.000 2.866 56 T HA 0.331 4.681 4.350 0.000 0.000 0.293 56 T C 1.078 175.816 174.700 0.063 0.000 1.005 56 T CA 0.845 62.992 62.100 0.077 0.000 1.162 56 T CB 0.095 68.989 68.868 0.044 0.000 0.968 56 T HN 0.830 nan 8.240 nan 0.000 0.530 57 G N 2.153 110.993 108.800 0.066 0.000 2.176 57 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 57 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 57 G C 0.193 175.140 174.900 0.078 0.000 0.979 57 G CA -0.059 45.078 45.100 0.062 0.000 0.641 57 G HN 0.794 nan 8.290 nan 0.000 0.530 58 V N 2.088 122.058 119.914 0.095 0.000 2.546 58 V HA 0.452 4.572 4.120 0.000 0.000 0.284 58 V C -1.306 174.903 176.094 0.192 0.000 1.050 58 V CA -1.433 60.943 62.300 0.126 0.000 0.981 58 V CB 1.326 33.206 31.823 0.094 0.000 0.990 58 V HN 0.130 nan 8.190 nan 0.000 0.474 59 P HA 0.035 nan 4.420 nan 0.000 0.265 59 P C 0.755 178.182 177.300 0.212 0.000 1.187 59 P CA 0.140 63.378 63.100 0.230 0.000 0.766 59 P CB 0.463 32.314 31.700 0.251 0.000 0.820 60 S N 3.027 118.777 115.700 0.083 0.000 2.555 60 S HA -0.136 4.334 4.470 0.000 0.000 0.230 60 S C 1.437 176.011 174.600 -0.043 0.000 0.978 60 S CA 0.168 58.392 58.200 0.040 0.000 0.934 60 S CB -0.670 62.537 63.200 0.012 0.000 0.766 60 S HN 0.540 nan 8.310 nan 0.000 0.533 61 R N -0.057 120.362 120.500 -0.136 0.000 2.293 61 R HA 0.087 4.427 4.340 0.000 0.000 0.219 61 R C -0.498 175.523 176.300 -0.464 0.000 1.091 61 R CA 0.434 56.341 56.100 -0.322 0.000 1.004 61 R CB -0.633 29.402 30.300 -0.441 0.000 0.865 61 R HN 0.401 nan 8.270 nan 0.000 0.469 62 F N 1.935 121.800 119.950 -0.142 0.000 2.404 62 F HA 0.315 4.843 4.527 0.001 0.000 0.345 62 F C 0.544 176.217 175.800 -0.212 0.000 1.110 62 F CA -0.317 57.545 58.000 -0.229 0.000 1.130 62 F CB 1.595 40.587 39.000 -0.013 0.000 1.129 62 F HN 0.100 nan 8.300 nan 0.000 0.500 63 S N 1.362 116.939 115.700 -0.206 0.000 2.607 63 S HA 0.967 5.437 4.470 0.000 0.000 0.273 63 S C -0.727 173.777 174.600 -0.161 0.000 1.148 63 S CA -0.749 57.373 58.200 -0.129 0.000 0.833 63 S CB 1.861 64.978 63.200 -0.138 0.000 1.130 63 S HN 0.952 nan 8.310 nan 0.000 0.470 64 G N 0.018 108.802 108.800 -0.027 0.000 2.660 64 G HA2 0.743 4.703 3.960 0.000 0.000 0.294 64 G HA3 0.743 4.703 3.960 0.000 0.000 0.294 64 G C -0.895 174.060 174.900 0.092 0.000 1.369 64 G CA -0.292 44.837 45.100 0.049 0.000 0.912 64 G HN 1.633 nan 8.290 nan 0.000 0.479 65 S N -1.078 114.715 115.700 0.153 0.000 2.638 65 S HA 0.968 5.438 4.470 0.000 0.000 0.274 65 S C -0.064 174.656 174.600 0.200 0.000 1.157 65 S CA 0.026 58.304 58.200 0.130 0.000 0.826 65 S CB 1.753 64.975 63.200 0.037 0.000 1.139 65 S HN 2.720 nan 8.310 nan 0.000 0.474 66 G N -0.288 108.553 108.800 0.068 0.000 2.484 66 G HA2 0.403 4.363 3.960 0.000 0.000 0.685 66 G HA3 0.403 4.363 3.960 0.000 0.000 0.685 66 G C -0.702 174.094 174.900 -0.174 0.000 1.294 66 G CA -0.222 44.784 45.100 -0.156 0.000 0.879 66 G HN 1.728 nan 8.290 nan 0.000 0.646 67 S N -0.351 115.098 115.700 -0.418 0.000 2.535 67 S HA 0.860 5.330 4.470 0.000 0.000 0.272 67 S C 0.875 175.311 174.600 -0.274 0.000 1.149 67 S CA 1.439 59.529 58.200 -0.183 0.000 0.888 67 S CB 1.045 64.208 63.200 -0.061 0.000 1.110 67 S HN 2.952 nan 8.310 nan 0.000 0.463 68 G N 3.052 111.830 108.800 -0.036 0.000 4.257 68 G HA2 -0.304 3.656 3.960 0.000 0.000 0.270 68 G HA3 -0.304 3.656 3.960 0.000 0.000 0.270 68 G C 0.928 175.870 174.900 0.069 0.000 1.717 68 G CA 1.194 46.295 45.100 0.001 0.000 1.170 68 G HN 1.851 nan 8.290 nan 0.000 0.642 69 T N -2.517 111.975 114.554 -0.102 0.000 2.954 69 T HA 0.437 4.787 4.350 0.000 0.000 0.252 69 T C 0.022 174.686 174.700 -0.060 0.000 0.983 69 T CA 1.211 63.340 62.100 0.049 0.000 0.941 69 T CB 0.824 69.719 68.868 0.045 0.000 1.141 69 T HN 0.364 nan 8.240 nan 0.000 0.500 70 D N 1.179 121.322 120.400 -0.429 0.000 2.414 70 D HA 0.614 5.254 4.640 0.000 0.000 0.232 70 D C -1.368 174.626 176.300 -0.510 0.000 1.070 70 D CA -0.358 53.482 54.000 -0.266 0.000 0.839 70 D CB 0.803 41.516 40.800 -0.147 0.000 1.079 70 D HN 0.280 nan 8.370 nan 0.000 0.521 71 F N 0.408 120.457 119.950 0.164 0.000 2.561 71 F HA 0.589 5.116 4.527 0.000 0.000 0.321 71 F C 0.610 176.604 175.800 0.325 0.000 1.065 71 F CA -0.709 57.447 58.000 0.259 0.000 0.934 71 F CB 2.208 41.413 39.000 0.341 0.000 1.215 71 F HN -0.097 nan 8.300 nan 0.000 0.471 72 T N 2.363 117.185 114.554 0.446 0.000 2.881 72 T HA 0.422 4.772 4.350 0.000 0.000 0.290 72 T C -1.702 173.008 174.700 0.016 0.000 1.000 72 T CA -0.495 61.734 62.100 0.215 0.000 0.978 72 T CB 1.273 70.186 68.868 0.075 0.000 0.997 72 T HN 0.389 nan 8.240 nan 0.000 0.443 73 F N 2.487 122.095 119.950 -0.571 0.000 2.469 73 F HA 0.688 5.215 4.527 0.000 0.000 0.332 73 F C -0.373 175.122 175.800 -0.508 0.000 1.103 73 F CA -0.275 57.154 58.000 -0.952 0.000 0.979 73 F CB 1.548 39.324 39.000 -2.041 0.000 1.137 73 F HN 0.448 nan 8.300 nan 0.000 0.463 74 T N 7.149 121.117 114.554 -0.977 0.000 2.861 74 T HA 0.550 4.900 4.350 0.000 0.000 0.287 74 T C -0.509 173.599 174.700 -0.986 0.000 1.003 74 T CA -0.487 61.151 62.100 -0.769 0.000 0.977 74 T CB 1.416 70.029 68.868 -0.425 0.000 0.996 74 T HN 0.421 nan 8.240 nan 0.000 0.448 75 I N 2.830 122.952 120.570 -0.747 0.000 2.328 75 I HA 0.201 4.371 4.170 0.000 0.000 0.287 75 I C 1.536 177.380 176.117 -0.455 0.000 1.012 75 I CA -0.547 60.349 61.300 -0.673 0.000 1.195 75 I CB 1.561 39.219 38.000 -0.570 0.000 1.350 75 I HN 0.784 nan 8.210 nan 0.000 0.464 76 S N 3.216 118.669 115.700 -0.412 0.000 2.453 76 S HA -0.027 4.443 4.470 0.000 0.000 0.231 76 S C 0.722 175.188 174.600 -0.223 0.000 1.005 76 S CA 0.335 58.369 58.200 -0.276 0.000 0.949 76 S CB -0.143 62.920 63.200 -0.227 0.000 0.774 76 S HN 0.691 nan 8.310 nan 0.000 0.510 77 S N 1.033 116.583 115.700 -0.250 0.000 2.750 77 S HA 0.578 5.048 4.470 0.000 0.000 0.276 77 S C -1.040 173.446 174.600 -0.190 0.000 1.165 77 S CA -0.923 57.167 58.200 -0.183 0.000 1.047 77 S CB 1.115 64.231 63.200 -0.140 0.000 1.056 77 S HN 0.286 nan 8.310 nan 0.000 0.481 78 L N 3.617 124.752 121.223 -0.147 0.000 2.418 78 L HA 0.406 4.746 4.340 0.000 0.000 0.274 78 L C -0.282 176.552 176.870 -0.060 0.000 1.135 78 L CA 0.978 55.753 54.840 -0.109 0.000 0.870 78 L CB 0.244 42.261 42.059 -0.070 0.000 1.154 78 L HN 0.717 nan 8.230 nan 0.000 0.462 79 Q N 5.923 125.703 119.800 -0.033 0.000 2.297 79 Q HA 0.426 4.766 4.340 0.000 0.000 0.268 79 Q C -1.901 174.127 176.000 0.046 0.000 1.045 79 Q CA -2.118 53.688 55.803 0.003 0.000 0.861 79 Q CB 0.893 29.635 28.738 0.007 0.000 1.344 79 Q HN 0.374 nan 8.270 nan 0.000 0.452 80 P HA -0.214 nan 4.420 nan 0.000 0.216 80 P C 0.901 178.249 177.300 0.080 0.000 1.150 80 P CA 1.511 64.643 63.100 0.054 0.000 0.843 80 P CB 0.314 32.037 31.700 0.039 0.000 0.787 81 E N -0.801 119.452 120.200 0.089 0.000 2.478 81 E HA -0.147 4.203 4.350 0.000 0.000 0.198 81 E C 0.467 177.169 176.600 0.170 0.000 1.046 81 E CA 0.985 57.451 56.400 0.111 0.000 0.870 81 E CB -0.779 28.984 29.700 0.105 0.000 0.818 81 E HN 0.302 nan 8.360 nan 0.000 0.527 82 D N 0.768 121.292 120.400 0.206 0.000 2.350 82 D HA 0.086 4.726 4.640 0.000 0.000 0.213 82 D C 0.484 176.997 176.300 0.354 0.000 1.031 82 D CA -0.109 54.101 54.000 0.350 0.000 0.861 82 D CB 0.290 41.288 40.800 0.331 0.000 0.926 82 D HN 0.133 nan 8.370 nan 0.000 0.520 83 I N 1.844 122.543 120.570 0.215 0.000 2.662 83 I HA 0.255 4.425 4.170 0.000 0.000 0.285 83 I C 0.813 177.023 176.117 0.156 0.000 1.161 83 I CA 0.087 61.499 61.300 0.187 0.000 1.415 83 I CB -0.632 37.436 38.000 0.114 0.000 1.385 83 I HN -0.082 nan 8.210 nan 0.000 0.552 84 A N 5.300 128.223 122.820 0.170 0.000 2.361 84 A HA 0.609 4.929 4.320 0.000 0.000 0.297 84 A C -0.594 176.991 177.584 0.001 0.000 1.036 84 A CA -0.636 51.406 52.037 0.007 0.000 0.589 84 A CB 0.647 19.539 19.000 -0.180 0.000 1.418 84 A HN 0.458 nan 8.150 nan 0.000 0.539 85 T N 0.678 115.145 114.554 -0.145 0.000 2.859 85 T HA 0.673 5.023 4.350 0.000 0.000 0.281 85 T C -1.417 173.069 174.700 -0.358 0.000 1.005 85 T CA 0.262 62.291 62.100 -0.119 0.000 1.025 85 T CB 0.500 69.320 68.868 -0.078 0.000 0.977 85 T HN 0.378 nan 8.240 nan 0.000 0.458 86 Y N 1.594 121.817 120.300 -0.128 0.000 2.446 86 Y HA 0.466 5.016 4.550 0.000 0.000 0.345 86 Y C 0.597 176.378 175.900 -0.198 0.000 0.984 86 Y CA -0.904 57.154 58.100 -0.069 0.000 1.058 86 Y CB 1.545 39.984 38.460 -0.036 0.000 1.220 86 Y HN 0.607 nan 8.280 nan 0.000 0.455 87 H N 1.069 120.316 119.070 0.295 0.000 2.717 87 H HA 0.420 4.976 4.556 0.000 0.000 0.366 87 H C -0.766 174.674 175.328 0.186 0.000 1.132 87 H CA -1.066 55.154 56.048 0.286 0.000 1.180 87 H CB 1.697 31.665 29.762 0.343 0.000 1.678 87 H HN 0.871 nan 8.280 nan 0.000 0.537 88 c N 2.024 120.584 118.600 -0.066 0.000 2.466 88 c HA 0.576 5.146 4.570 0.000 0.000 0.379 88 c C 0.219 174.098 174.090 -0.352 0.000 1.251 88 c CA -0.603 55.294 56.329 -0.719 0.000 2.263 88 c CB 0.707 42.442 42.510 -1.291 0.000 2.511 88 c HN 0.794 nan 8.230 nan 0.000 0.573 89 Q N 1.856 121.357 119.800 -0.497 0.000 2.305 89 Q HA 0.428 4.768 4.340 0.000 0.000 0.271 89 Q C -1.212 174.538 176.000 -0.418 0.000 1.046 89 Q CA -0.126 55.316 55.803 -0.601 0.000 0.798 89 Q CB 2.045 30.225 28.738 -0.930 0.000 1.286 89 Q HN 0.955 nan 8.270 nan 0.000 0.435 90 Q N 2.224 121.830 119.800 -0.324 0.000 2.235 90 Q HA 0.271 4.612 4.340 0.000 0.000 0.250 90 Q C -0.836 175.080 176.000 -0.141 0.000 0.909 90 Q CA -0.152 55.525 55.803 -0.209 0.000 0.910 90 Q CB 0.671 29.313 28.738 -0.160 0.000 1.223 90 Q HN 0.697 nan 8.270 nan 0.000 0.432 91 Y N -0.450 119.639 120.300 -0.352 0.000 2.721 91 Y HA 0.420 4.970 4.550 0.000 0.000 0.251 91 Y C 0.199 175.881 175.900 -0.363 0.000 1.136 91 Y CA -0.856 56.849 58.100 -0.659 0.000 1.142 91 Y CB 0.064 37.847 38.460 -1.128 0.000 1.212 91 Y HN 0.774 nan 8.280 nan 0.000 0.565 92 D N 1.663 121.837 120.400 -0.376 0.000 2.144 92 D HA -0.120 4.520 4.640 0.000 0.000 0.199 92 D C -0.052 176.146 176.300 -0.171 0.000 0.984 92 D CA 1.571 55.346 54.000 -0.375 0.000 0.834 92 D CB 0.251 40.996 40.800 -0.091 0.000 0.955 92 D HN 0.415 nan 8.370 nan 0.000 0.465 93 N N -1.068 117.652 118.700 0.033 0.000 2.406 93 N HA 0.243 4.983 4.740 0.000 0.000 0.283 93 N C -1.613 173.980 175.510 0.138 0.000 1.074 93 N CA -0.559 52.535 53.050 0.074 0.000 0.916 93 N CB 1.276 39.769 38.487 0.010 0.000 1.639 93 N HN -0.097 nan 8.380 nan 0.000 0.485 94 L N 2.983 124.200 121.223 -0.009 0.000 2.483 94 L HA 0.311 4.651 4.340 0.000 0.000 0.276 94 L C -1.490 175.319 176.870 -0.103 0.000 1.213 94 L CA -1.162 53.531 54.840 -0.245 0.000 0.843 94 L CB 0.166 42.012 42.059 -0.355 0.000 1.107 94 L HN 0.471 nan 8.230 nan 0.000 0.487 95 P HA 0.052 nan 4.420 nan 0.000 0.276 95 P C -1.202 176.092 177.300 -0.010 0.000 1.235 95 P CA -0.339 62.680 63.100 -0.135 0.000 0.772 95 P CB 0.357 32.019 31.700 -0.064 0.000 0.871 96 Y N 1.300 121.576 120.300 -0.039 0.000 2.632 96 Y HA 0.202 4.752 4.550 -0.000 0.000 0.329 96 Y C 1.573 177.413 175.900 -0.099 0.000 1.174 96 Y CA -0.177 57.875 58.100 -0.079 0.000 1.469 96 Y CB -0.555 37.850 38.460 -0.092 0.000 1.242 96 Y HN 0.312 nan 8.280 nan 0.000 0.540 97 T N 0.682 115.251 114.554 0.025 0.000 2.887 97 T HA 0.752 5.102 4.350 0.000 0.000 0.288 97 T C -0.829 173.804 174.700 -0.112 0.000 1.021 97 T CA -0.876 61.232 62.100 0.014 0.000 1.000 97 T CB 1.392 70.281 68.868 0.035 0.000 1.034 97 T HN 0.222 nan 8.240 nan 0.000 0.467 98 F N 0.418 120.353 119.950 -0.026 0.000 2.470 98 F HA 0.668 5.194 4.527 -0.000 0.000 0.329 98 F C 1.296 177.098 175.800 0.002 0.000 1.072 98 F CA -0.423 57.554 58.000 -0.039 0.000 0.989 98 F CB 1.612 40.557 39.000 -0.092 0.000 1.193 98 F HN 0.986 nan 8.300 nan 0.000 0.481 99 G N 0.611 109.553 108.800 0.237 0.000 2.634 99 G HA2 0.135 4.095 3.960 0.000 0.000 0.255 99 G HA3 0.135 4.095 3.960 0.000 0.000 0.255 99 G C 0.555 175.626 174.900 0.286 0.000 1.205 99 G CA -0.408 44.810 45.100 0.198 0.000 0.884 99 G HN 0.726 nan 8.290 nan 0.000 0.549 100 Q N 0.046 119.966 119.800 0.199 0.000 2.291 100 Q HA 0.172 4.513 4.340 0.000 0.000 0.205 100 Q C 0.893 177.013 176.000 0.200 0.000 0.970 100 Q CA 1.336 57.246 55.803 0.179 0.000 0.876 100 Q CB -0.345 28.462 28.738 0.113 0.000 0.935 100 Q HN 1.744 nan 8.270 nan 0.000 0.455 101 G N -0.188 108.687 108.800 0.124 0.000 2.650 101 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 101 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 101 G C -0.910 173.958 174.900 -0.053 0.000 1.205 101 G CA -0.263 44.700 45.100 -0.227 0.000 0.781 101 G HN 0.195 nan 8.290 nan 0.000 0.648 102 T N 1.492 116.018 114.554 -0.046 0.000 2.840 102 T HA 0.548 4.899 4.350 0.000 0.000 0.287 102 T C 0.095 174.853 174.700 0.097 0.000 0.991 102 T CA -0.594 61.548 62.100 0.070 0.000 0.964 102 T CB 1.706 70.660 68.868 0.144 0.000 0.954 102 T HN 0.707 nan 8.240 nan 0.000 0.438 103 K N 4.230 124.678 120.400 0.080 0.000 2.211 103 K HA 0.546 4.866 4.320 0.000 0.000 0.275 103 K C -0.714 175.957 176.600 0.118 0.000 1.024 103 K CA -0.644 55.698 56.287 0.092 0.000 0.887 103 K CB 0.522 33.056 32.500 0.056 0.000 1.084 103 K HN 0.515 nan 8.250 nan 0.000 0.463 104 L N 3.619 124.940 121.223 0.164 0.000 2.322 104 L HA 0.472 4.812 4.340 0.000 0.000 0.279 104 L C -0.048 176.886 176.870 0.107 0.000 1.036 104 L CA -0.656 54.270 54.840 0.144 0.000 0.807 104 L CB 1.527 43.708 42.059 0.202 0.000 1.226 104 L HN 0.702 nan 8.230 nan 0.000 0.433 105 E N 2.103 122.349 120.200 0.076 0.000 2.393 105 E HA 0.462 4.812 4.350 0.000 0.000 0.273 105 E C -1.215 175.413 176.600 0.046 0.000 0.918 105 E CA -0.990 55.445 56.400 0.059 0.000 0.773 105 E CB 3.079 32.806 29.700 0.046 0.000 1.275 105 E HN 0.299 nan 8.360 nan 0.000 0.451 106 I N 2.431 123.025 120.570 0.040 0.000 2.471 106 I HA 0.074 4.244 4.170 0.000 0.000 0.286 106 I C 0.956 177.086 176.117 0.021 0.000 1.079 106 I CA 0.066 61.383 61.300 0.028 0.000 1.398 106 I CB 0.300 38.316 38.000 0.026 0.000 1.403 106 I HN 0.519 nan 8.210 nan 0.000 0.530 107 K N 0.000 120.409 120.400 0.015 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.294 56.287 0.012 0.000 0.838 107 K CB 0.000 32.504 32.500 0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543