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 1yd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNERLKEKLA VLPEQPGCYL MKDKHGTVIY VGKAKSLKER VRSYFTGTHD DATA SEQUENCE GKTQRLVEEI ADFEYIVTSS NAEALILEMN LIKKHDPKYN VMLKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 N N -0.787 117.902 118.700 -0.018 0.000 2.317 2 N HA 0.265 5.014 4.740 0.015 0.000 0.245 2 N C 0.735 176.224 175.510 -0.036 0.000 1.294 2 N CA -0.033 53.004 53.050 -0.022 0.000 0.924 2 N CB 0.558 39.034 38.487 -0.018 0.000 1.186 2 N HN 0.362 nan 8.380 nan 0.000 0.495 3 E N -0.111 120.071 120.200 -0.031 0.000 2.106 3 E HA -0.197 4.162 4.350 0.015 0.000 0.192 3 E C 1.880 178.455 176.600 -0.043 0.000 0.984 3 E CA 1.251 57.631 56.400 -0.033 0.000 0.806 3 E CB -0.113 29.572 29.700 -0.025 0.000 0.750 3 E HN 0.646 nan 8.360 nan 0.000 0.458 4 R N -0.266 120.205 120.500 -0.049 0.000 2.073 4 R HA -0.138 4.211 4.340 0.015 0.000 0.234 4 R C 2.302 178.552 176.300 -0.083 0.000 1.134 4 R CA 1.548 57.609 56.100 -0.064 0.000 0.952 4 R CB -0.522 29.738 30.300 -0.067 0.000 0.850 4 R HN 0.342 nan 8.270 nan 0.000 0.433 5 L N 1.591 122.765 121.223 -0.081 0.000 2.046 5 L HA -0.145 4.204 4.340 0.015 0.000 0.208 5 L C 1.866 178.685 176.870 -0.084 0.000 1.077 5 L CA 1.870 56.655 54.840 -0.091 0.000 0.747 5 L CB -0.384 41.606 42.059 -0.115 0.000 0.896 5 L HN 0.113 nan 8.230 nan 0.000 0.432 6 K N -0.389 119.961 120.400 -0.084 0.000 2.032 6 K HA -0.205 4.124 4.320 0.015 0.000 0.209 6 K C 1.967 178.552 176.600 -0.026 0.000 1.048 6 K CA 2.044 58.294 56.287 -0.062 0.000 0.927 6 K CB -0.195 32.277 32.500 -0.046 0.000 0.712 6 K HN 0.478 nan 8.250 nan 0.000 0.441 7 E N 0.598 120.782 120.200 -0.027 0.000 2.110 7 E HA -0.179 4.180 4.350 0.015 0.000 0.193 7 E C 1.840 178.443 176.600 0.006 0.000 0.988 7 E CA 1.145 57.537 56.400 -0.013 0.000 0.804 7 E CB 0.080 29.764 29.700 -0.026 0.000 0.745 7 E HN 0.236 nan 8.360 nan 0.000 0.458 8 K N 0.450 120.844 120.400 -0.009 0.000 2.103 8 K HA -0.056 4.273 4.320 0.015 0.000 0.204 8 K C 2.115 178.882 176.600 0.278 0.000 1.052 8 K CA 0.713 57.014 56.287 0.023 0.000 0.945 8 K CB -0.017 32.289 32.500 -0.324 0.000 0.722 8 K HN 0.108 nan 8.250 nan 0.000 0.443 9 L N 0.497 121.862 121.223 0.237 0.000 2.201 9 L HA -0.119 4.230 4.340 0.015 0.000 0.212 9 L C 2.426 179.338 176.870 0.071 0.000 1.105 9 L CA 0.775 55.707 54.840 0.154 0.000 0.775 9 L CB -0.435 41.619 42.059 -0.009 0.000 0.913 9 L HN 0.177 nan 8.230 nan 0.000 0.440 10 A N -0.823 122.029 122.820 0.053 0.000 2.066 10 A HA -0.042 4.287 4.320 0.015 0.000 0.218 10 A C 2.075 179.680 177.584 0.035 0.000 1.157 10 A CA 1.025 53.079 52.037 0.029 0.000 0.670 10 A CB -0.275 18.736 19.000 0.018 0.000 0.804 10 A HN 0.231 nan 8.150 nan 0.000 0.453 11 V N 0.046 119.999 119.914 0.065 0.000 3.650 11 V HA 0.141 4.270 4.120 0.015 0.000 0.271 11 V C 0.777 176.891 176.094 0.034 0.000 1.281 11 V CA -0.091 62.254 62.300 0.074 0.000 1.120 11 V CB -0.592 31.304 31.823 0.122 0.000 0.856 11 V HN 0.448 nan 8.190 nan 0.000 0.443 12 L N 3.509 124.711 121.223 -0.035 0.000 2.525 12 L HA 0.121 4.470 4.340 0.015 0.000 0.278 12 L C -1.827 174.941 176.870 -0.170 0.000 1.218 12 L CA -0.686 54.013 54.840 -0.234 0.000 0.878 12 L CB 0.194 42.129 42.059 -0.207 0.000 1.127 12 L HN 0.153 nan 8.230 nan 0.000 0.492 13 P HA 0.142 nan 4.420 nan 0.000 0.285 13 P C -0.957 176.298 177.300 -0.074 0.000 1.269 13 P CA -0.724 62.324 63.100 -0.087 0.000 0.844 13 P CB 1.021 32.704 31.700 -0.029 0.000 1.094 14 E N 0.952 121.133 120.200 -0.033 0.000 2.222 14 E HA 0.062 4.422 4.350 0.015 0.000 0.312 14 E C -0.542 176.056 176.600 -0.002 0.000 1.263 14 E CA 0.311 56.700 56.400 -0.019 0.000 1.356 14 E CB -0.624 29.070 29.700 -0.009 0.000 1.180 14 E HN 0.229 nan 8.360 nan 0.000 0.494 15 Q N 2.034 121.834 119.800 0.000 0.000 2.462 15 Q HA 0.409 4.758 4.340 0.015 0.000 0.285 15 Q C -2.548 173.475 176.000 0.038 0.000 1.035 15 Q CA -2.374 53.444 55.803 0.026 0.000 0.799 15 Q CB 2.452 31.216 28.738 0.043 0.000 1.452 15 Q HN 0.245 nan 8.270 nan 0.000 0.404 16 P HA 0.425 nan 4.420 nan 0.000 0.276 16 P C -0.347 177.008 177.300 0.091 0.000 1.252 16 P CA 0.258 63.397 63.100 0.066 0.000 0.802 16 P CB 1.189 32.921 31.700 0.054 0.000 1.035 17 G N -0.737 108.129 108.800 0.110 0.000 2.367 17 G HA2 0.293 4.262 3.960 0.015 0.000 0.272 17 G HA3 0.293 4.262 3.960 0.015 0.000 0.272 17 G C -1.815 173.168 174.900 0.139 0.000 1.271 17 G CA -0.401 44.776 45.100 0.127 0.000 0.893 17 G HN 0.637 nan 8.290 nan 0.000 0.485 18 C N -0.201 119.189 119.300 0.149 0.000 2.779 18 C HA 0.925 5.394 4.460 0.015 0.000 0.314 18 C C -0.998 174.123 174.990 0.218 0.000 1.231 18 C CA -0.703 58.369 59.018 0.090 0.000 1.652 18 C CB 0.706 28.441 27.740 -0.009 0.000 2.198 18 C HN 0.865 nan 8.230 nan 0.000 0.483 19 Y N -0.252 120.110 120.300 0.103 0.000 2.499 19 Y HA 0.886 5.444 4.550 0.013 0.000 0.347 19 Y C -1.355 174.590 175.900 0.075 0.000 0.987 19 Y CA -1.568 56.616 58.100 0.140 0.000 1.044 19 Y CB 0.568 39.090 38.460 0.105 0.000 1.245 19 Y HN 0.370 nan 8.280 nan 0.000 0.461 20 L N 4.605 125.966 121.223 0.230 0.000 2.388 20 L HA 0.472 4.821 4.340 0.015 0.000 0.267 20 L C -0.513 176.474 176.870 0.194 0.000 0.995 20 L CA -0.446 54.445 54.840 0.084 0.000 0.864 20 L CB 1.563 43.609 42.059 -0.022 0.000 1.216 20 L HN 0.771 nan 8.230 nan 0.000 0.430 21 M N 3.013 122.728 119.600 0.192 0.000 2.249 21 M HA 0.423 4.912 4.480 0.015 0.000 0.351 21 M C -0.258 176.119 176.300 0.128 0.000 1.180 21 M CA 0.092 55.510 55.300 0.198 0.000 1.127 21 M CB 1.071 33.730 32.600 0.099 0.000 1.546 21 M HN 0.426 nan 8.290 nan 0.000 0.461 22 K N 1.339 121.818 120.400 0.131 0.000 2.435 22 K HA 0.351 4.681 4.320 0.015 0.000 0.251 22 K C -1.195 175.462 176.600 0.095 0.000 0.954 22 K CA -1.045 55.295 56.287 0.089 0.000 0.820 22 K CB 1.719 34.256 32.500 0.061 0.000 1.292 22 K HN 0.552 nan 8.250 nan 0.000 0.436 23 D N 1.565 122.023 120.400 0.096 0.000 2.300 23 D HA -0.065 4.584 4.640 0.015 0.000 0.235 23 D C 0.871 177.226 176.300 0.091 0.000 1.338 23 D CA 0.512 54.577 54.000 0.108 0.000 0.903 23 D CB 0.628 41.511 40.800 0.140 0.000 1.180 23 D HN 0.466 nan 8.370 nan 0.000 0.485 24 K N -0.178 120.279 120.400 0.096 0.000 2.487 24 K HA 0.006 4.335 4.320 0.015 0.000 0.192 24 K C 1.181 177.780 176.600 -0.001 0.000 1.027 24 K CA 0.797 57.112 56.287 0.047 0.000 1.054 24 K CB 0.208 32.732 32.500 0.039 0.000 0.824 24 K HN 0.353 nan 8.250 nan 0.000 0.510 25 H N 0.055 119.140 119.070 0.025 0.000 2.648 25 H HA 0.110 4.675 4.556 0.015 0.000 0.265 25 H C 0.918 176.254 175.328 0.014 0.000 0.961 25 H CA 0.869 56.929 56.048 0.019 0.000 1.185 25 H CB 1.234 31.009 29.762 0.023 0.000 1.449 25 H HN 0.556 nan 8.280 nan 0.000 0.523 26 G N 1.402 110.260 108.800 0.097 0.000 2.159 26 G HA2 -0.246 3.723 3.960 0.015 0.000 0.227 26 G HA3 -0.246 3.723 3.960 0.015 0.000 0.227 26 G C 0.292 175.223 174.900 0.052 0.000 0.986 26 G CA 0.397 45.529 45.100 0.052 0.000 0.651 26 G HN 0.311 nan 8.290 nan 0.000 0.523 27 T N 1.164 115.765 114.554 0.078 0.000 2.869 27 T HA 0.483 4.842 4.350 0.015 0.000 0.295 27 T C 0.743 175.465 174.700 0.036 0.000 0.987 27 T CA -0.275 61.859 62.100 0.057 0.000 1.109 27 T CB 2.363 71.273 68.868 0.070 0.000 0.932 27 T HN 0.465 nan 8.240 nan 0.000 0.518 28 V N 5.255 125.157 119.914 -0.021 0.000 2.446 28 V HA 0.092 4.221 4.120 0.015 0.000 0.276 28 V C 1.375 177.498 176.094 0.047 0.000 1.030 28 V CA 0.243 62.508 62.300 -0.059 0.000 1.033 28 V CB -0.367 31.271 31.823 -0.308 0.000 0.993 28 V HN 0.885 nan 8.190 nan 0.000 0.477 29 I N 2.027 122.666 120.570 0.115 0.000 4.139 29 I HA 0.453 4.632 4.170 0.015 0.000 0.335 29 I C 0.074 176.405 176.117 0.357 0.000 1.327 29 I CA 0.092 61.533 61.300 0.235 0.000 1.112 29 I CB 0.430 38.610 38.000 0.301 0.000 1.058 29 I HN 0.485 nan 8.210 nan 0.000 0.396 30 Y N 0.790 121.131 120.300 0.069 0.000 2.480 30 Y HA 0.643 5.200 4.550 0.011 0.000 0.329 30 Y C -1.707 174.165 175.900 -0.047 0.000 1.127 30 Y CA -1.131 56.991 58.100 0.036 0.000 1.037 30 Y CB 1.888 40.349 38.460 0.001 0.000 1.320 30 Y HN -0.203 nan 8.280 nan 0.000 0.446 31 V N 5.345 124.868 119.914 -0.651 0.000 2.495 31 V HA 0.914 5.043 4.120 0.015 0.000 0.298 31 V C 0.100 175.544 176.094 -1.082 0.000 1.031 31 V CA 0.059 61.970 62.300 -0.649 0.000 0.871 31 V CB 1.339 32.961 31.823 -0.335 0.000 0.988 31 V HN 0.977 nan 8.190 nan 0.000 0.432 32 G N 3.699 111.827 108.800 -1.120 0.000 2.733 32 G HA2 0.779 4.748 3.960 0.015 0.000 0.288 32 G HA3 0.779 4.748 3.960 0.015 0.000 0.288 32 G C -1.303 173.187 174.900 -0.683 0.000 1.373 32 G CA -0.854 43.711 45.100 -0.891 0.000 0.895 32 G HN 0.780 nan 8.290 nan 0.000 0.479 33 K N -1.498 118.779 120.400 -0.205 0.000 2.340 33 K HA 0.894 5.223 4.320 0.015 0.000 0.244 33 K C -0.784 175.933 176.600 0.195 0.000 0.973 33 K CA -0.552 55.735 56.287 -0.000 0.000 0.828 33 K CB 2.343 34.839 32.500 -0.006 0.000 1.226 33 K HN 1.103 nan 8.250 nan 0.000 0.437 34 A N 1.842 124.782 122.820 0.200 0.000 2.520 34 A HA 0.402 4.731 4.320 0.015 0.000 0.298 34 A C -0.320 177.329 177.584 0.109 0.000 1.051 34 A CA -0.903 51.245 52.037 0.185 0.000 0.690 34 A CB 1.514 20.649 19.000 0.224 0.000 1.281 34 A HN 0.803 nan 8.150 nan 0.000 0.402 35 K N 0.350 120.796 120.400 0.077 0.000 2.155 35 K HA 0.026 4.355 4.320 0.015 0.000 0.203 35 K C 0.569 177.194 176.600 0.041 0.000 1.052 35 K CA 1.479 57.797 56.287 0.052 0.000 0.948 35 K CB 0.167 32.690 32.500 0.038 0.000 0.728 35 K HN 0.511 nan 8.250 nan 0.000 0.448 36 S N 0.469 116.190 115.700 0.035 0.000 2.774 36 S HA 0.281 4.760 4.470 0.015 0.000 0.297 36 S C 0.677 175.276 174.600 -0.002 0.000 1.143 36 S CA -0.625 57.581 58.200 0.011 0.000 1.090 36 S CB 0.568 63.767 63.200 -0.002 0.000 1.019 36 S HN 0.126 nan 8.310 nan 0.000 0.482 37 L N 4.203 125.418 121.223 -0.014 0.000 2.083 37 L HA -0.073 4.276 4.340 0.015 0.000 0.209 37 L C 2.589 179.378 176.870 -0.136 0.000 1.083 37 L CA 1.341 56.148 54.840 -0.055 0.000 0.752 37 L CB -0.286 41.719 42.059 -0.090 0.000 0.899 37 L HN 0.647 nan 8.230 nan 0.000 0.433 38 K N 0.535 120.863 120.400 -0.121 0.000 2.001 38 K HA -0.248 4.081 4.320 0.015 0.000 0.214 38 K C 1.952 178.500 176.600 -0.087 0.000 1.050 38 K CA 1.977 58.198 56.287 -0.110 0.000 0.934 38 K CB -0.042 32.413 32.500 -0.076 0.000 0.718 38 K HN 0.274 nan 8.250 nan 0.000 0.443 39 E N -0.386 119.777 120.200 -0.062 0.000 2.051 39 E HA -0.232 4.127 4.350 0.015 0.000 0.192 39 E C 2.203 178.760 176.600 -0.071 0.000 0.991 39 E CA 1.240 57.609 56.400 -0.052 0.000 0.799 39 E CB -0.086 29.593 29.700 -0.035 0.000 0.748 39 E HN 0.132 nan 8.360 nan 0.000 0.449 40 R N 0.812 121.263 120.500 -0.082 0.000 2.066 40 R HA -0.093 4.256 4.340 0.015 0.000 0.232 40 R C 2.112 178.306 176.300 -0.177 0.000 1.131 40 R CA 1.210 57.247 56.100 -0.105 0.000 0.955 40 R CB -0.753 29.530 30.300 -0.029 0.000 0.851 40 R HN 0.045 nan 8.270 nan 0.000 0.432 41 V N 1.010 120.746 119.914 -0.298 0.000 2.358 41 V HA -0.177 3.952 4.120 0.015 0.000 0.246 41 V C 2.388 178.460 176.094 -0.037 0.000 1.047 41 V CA 2.113 64.191 62.300 -0.370 0.000 1.035 41 V CB -0.487 30.981 31.823 -0.592 0.000 0.658 41 V HN 0.326 nan 8.190 nan 0.000 0.452 42 R N 0.883 121.366 120.500 -0.028 0.000 2.105 42 R HA -0.161 4.188 4.340 0.015 0.000 0.239 42 R C 2.578 178.952 176.300 0.123 0.000 1.135 42 R CA 1.645 57.808 56.100 0.105 0.000 0.967 42 R CB -0.612 29.702 30.300 0.024 0.000 0.861 42 R HN 0.710 nan 8.270 nan 0.000 0.442 43 S N 0.027 115.722 115.700 -0.008 0.000 2.420 43 S HA -0.211 4.268 4.470 0.015 0.000 0.237 43 S C 1.710 176.257 174.600 -0.090 0.000 1.023 43 S CA 1.091 59.247 58.200 -0.074 0.000 0.991 43 S CB -0.505 62.585 63.200 -0.183 0.000 0.792 43 S HN 0.374 nan 8.310 nan 0.000 0.488 44 Y N 0.590 120.722 120.300 -0.280 0.000 2.352 44 Y HA 0.145 4.702 4.550 0.011 0.000 0.292 44 Y C 1.316 176.794 175.900 -0.702 0.000 1.136 44 Y CA 0.902 58.572 58.100 -0.716 0.000 1.227 44 Y CB -0.311 37.473 38.460 -1.126 0.000 0.991 44 Y HN 0.346 nan 8.280 nan 0.000 0.545 45 F N -1.653 118.346 119.950 0.082 0.000 2.647 45 F HA 0.292 4.831 4.527 0.020 0.000 0.300 45 F C 0.595 176.447 175.800 0.086 0.000 1.106 45 F CA -0.011 58.030 58.000 0.069 0.000 1.313 45 F CB 0.475 39.493 39.000 0.030 0.000 1.007 45 F HN -0.336 nan 8.300 nan 0.000 0.536 46 T N -0.780 113.909 114.554 0.224 0.000 2.900 46 T HA 0.582 4.941 4.350 0.015 0.000 0.303 46 T C 0.086 174.791 174.700 0.009 0.000 1.142 46 T CA 0.172 62.342 62.100 0.116 0.000 1.007 46 T CB 1.173 70.084 68.868 0.071 0.000 1.156 46 T HN 0.516 nan 8.240 nan 0.000 0.490 47 G N 1.942 110.702 108.800 -0.066 0.000 2.601 47 G HA2 -0.173 3.796 3.960 0.015 0.000 0.252 47 G HA3 -0.173 3.796 3.960 0.015 0.000 0.252 47 G C 0.130 174.818 174.900 -0.354 0.000 1.294 47 G CA 0.098 45.083 45.100 -0.190 0.000 0.912 47 G HN 0.976 nan 8.290 nan 0.000 0.574 48 T N -0.117 114.166 114.554 -0.452 0.000 2.902 48 T HA 0.698 5.057 4.350 0.015 0.000 0.280 48 T C -0.272 173.929 174.700 -0.832 0.000 0.992 48 T CA 0.339 62.178 62.100 -0.435 0.000 1.015 48 T CB 0.587 69.321 68.868 -0.224 0.000 1.044 48 T HN 0.798 nan 8.240 nan 0.000 0.520 49 H N 0.219 119.238 119.070 -0.085 0.000 3.064 49 H HA 0.336 4.900 4.556 0.012 0.000 0.352 49 H C -1.002 174.282 175.328 -0.073 0.000 1.260 49 H CA -1.077 54.909 56.048 -0.103 0.000 1.160 49 H CB 0.840 30.522 29.762 -0.134 0.000 1.879 49 H HN 0.659 nan 8.280 nan 0.000 0.544 50 D N 0.590 121.025 120.400 0.058 0.000 2.368 50 D HA 0.034 4.683 4.640 0.015 0.000 0.240 50 D C 1.449 177.765 176.300 0.026 0.000 1.169 50 D CA 0.213 54.227 54.000 0.023 0.000 0.906 50 D CB 0.709 41.515 40.800 0.009 0.000 1.187 50 D HN 0.708 nan 8.370 nan 0.000 0.435 51 G N 1.036 109.847 108.800 0.019 0.000 2.469 51 G HA2 -0.341 3.628 3.960 0.015 0.000 0.219 51 G HA3 -0.341 3.628 3.960 0.015 0.000 0.219 51 G C 1.383 176.298 174.900 0.024 0.000 1.150 51 G CA 0.936 46.048 45.100 0.021 0.000 0.763 51 G HN 0.582 nan 8.290 nan 0.000 0.561 52 K N -0.312 120.105 120.400 0.028 0.000 2.057 52 K HA -0.035 4.294 4.320 0.015 0.000 0.206 52 K C 2.767 179.378 176.600 0.018 0.000 1.050 52 K CA 1.525 57.843 56.287 0.050 0.000 0.935 52 K CB -0.315 32.220 32.500 0.058 0.000 0.715 52 K HN 0.220 nan 8.250 nan 0.000 0.439 53 T N 1.415 115.951 114.554 -0.030 0.000 2.867 53 T HA -0.179 4.180 4.350 0.015 0.000 0.268 53 T C 1.837 176.437 174.700 -0.165 0.000 1.057 53 T CA 1.073 63.101 62.100 -0.119 0.000 1.136 53 T CB -0.087 68.711 68.868 -0.116 0.000 0.874 53 T HN 0.322 nan 8.240 nan 0.000 0.466 54 Q N 0.637 120.390 119.800 -0.079 0.000 2.197 54 Q HA -0.204 4.145 4.340 0.015 0.000 0.207 54 Q C 2.271 178.220 176.000 -0.086 0.000 0.984 54 Q CA 1.213 56.975 55.803 -0.069 0.000 0.869 54 Q CB 0.060 28.800 28.738 0.002 0.000 0.906 54 Q HN 0.260 nan 8.270 nan 0.000 0.426 55 R N 0.220 120.686 120.500 -0.056 0.000 2.062 55 R HA -0.085 4.264 4.340 0.015 0.000 0.229 55 R C 2.371 178.567 176.300 -0.173 0.000 1.128 55 R CA 0.718 56.810 56.100 -0.013 0.000 0.960 55 R CB -1.205 29.174 30.300 0.132 0.000 0.855 55 R HN 0.320 nan 8.270 nan 0.000 0.432 56 L N 1.207 122.115 121.223 -0.525 0.000 1.978 56 L HA -0.193 4.156 4.340 0.015 0.000 0.218 56 L C 2.188 178.756 176.870 -0.504 0.000 1.075 56 L CA 1.741 55.961 54.840 -1.033 0.000 0.767 56 L CB -0.912 40.517 42.059 -1.049 0.000 0.890 56 L HN -0.091 nan 8.230 nan 0.000 0.434 57 V N 0.979 120.672 119.914 -0.368 0.000 2.282 57 V HA -0.339 3.790 4.120 0.015 0.000 0.249 57 V C 2.654 178.664 176.094 -0.140 0.000 1.057 57 V CA 2.145 64.271 62.300 -0.290 0.000 1.032 57 V CB -1.134 30.499 31.823 -0.316 0.000 0.645 57 V HN 0.798 nan 8.190 nan 0.000 0.447 58 E N 0.251 120.395 120.200 -0.094 0.000 2.338 58 E HA -0.268 4.091 4.350 0.015 0.000 0.197 58 E C 1.900 178.502 176.600 0.004 0.000 1.007 58 E CA 1.573 57.963 56.400 -0.016 0.000 0.849 58 E CB -0.224 29.477 29.700 0.002 0.000 0.774 58 E HN 0.732 nan 8.360 nan 0.000 0.506 59 E N 0.329 120.509 120.200 -0.035 0.000 2.447 59 E HA 0.136 4.495 4.350 0.015 0.000 0.195 59 E C 0.015 176.633 176.600 0.030 0.000 1.028 59 E CA -0.209 56.200 56.400 0.014 0.000 0.876 59 E CB 0.338 30.060 29.700 0.036 0.000 0.885 59 E HN 0.289 nan 8.360 nan 0.000 0.500 60 I N 0.815 121.397 120.570 0.019 0.000 2.352 60 I HA 0.095 4.274 4.170 0.015 0.000 0.290 60 I C 0.727 176.937 176.117 0.155 0.000 1.036 60 I CA -0.111 61.246 61.300 0.096 0.000 1.336 60 I CB 1.614 39.689 38.000 0.124 0.000 1.407 60 I HN 0.023 nan 8.210 nan 0.000 0.497 61 A N 4.082 126.978 122.820 0.127 0.000 2.259 61 A HA 0.240 4.569 4.320 0.015 0.000 0.213 61 A C 0.220 177.853 177.584 0.081 0.000 1.209 61 A CA 0.350 52.443 52.037 0.093 0.000 0.910 61 A CB 0.204 19.238 19.000 0.057 0.000 0.946 61 A HN 0.666 nan 8.150 nan 0.000 0.497 62 D N -2.098 118.375 120.400 0.122 0.000 2.639 62 D HA 0.585 5.234 4.640 0.015 0.000 0.271 62 D C -1.297 175.131 176.300 0.213 0.000 1.254 62 D CA -0.301 53.737 54.000 0.064 0.000 0.810 62 D CB 1.493 42.281 40.800 -0.020 0.000 1.351 62 D HN 0.261 nan 8.370 nan 0.000 0.427 63 F N -0.704 119.281 119.950 0.057 0.000 2.693 63 F HA 0.668 5.204 4.527 0.016 0.000 0.309 63 F C -1.389 174.465 175.800 0.089 0.000 1.129 63 F CA -0.910 57.145 58.000 0.091 0.000 0.948 63 F CB 1.396 40.484 39.000 0.147 0.000 1.315 63 F HN 0.245 nan 8.300 nan 0.000 0.447 64 E N 1.426 121.782 120.200 0.261 0.000 2.312 64 E HA 0.602 4.961 4.350 0.015 0.000 0.267 64 E C -2.028 174.803 176.600 0.384 0.000 0.894 64 E CA -0.940 55.539 56.400 0.132 0.000 0.773 64 E CB 2.758 32.460 29.700 0.003 0.000 1.241 64 E HN 0.742 nan 8.360 nan 0.000 0.432 65 Y N 0.683 121.121 120.300 0.229 0.000 2.545 65 Y HA 0.707 5.265 4.550 0.014 0.000 0.348 65 Y C -1.201 174.780 175.900 0.135 0.000 1.002 65 Y CA -1.232 57.004 58.100 0.227 0.000 1.039 65 Y CB 1.152 39.778 38.460 0.276 0.000 1.271 65 Y HN 0.309 nan 8.280 nan 0.000 0.467 66 I N 3.671 124.396 120.570 0.259 0.000 2.468 66 I HA 0.357 4.536 4.170 0.015 0.000 0.285 66 I C -0.895 175.353 176.117 0.218 0.000 1.039 66 I CA -1.117 60.271 61.300 0.147 0.000 1.074 66 I CB 1.898 39.948 38.000 0.083 0.000 1.228 66 I HN 0.493 nan 8.210 nan 0.000 0.436 67 V N 4.942 124.992 119.914 0.227 0.000 2.686 67 V HA 0.340 4.469 4.120 0.015 0.000 0.295 67 V C 0.715 176.878 176.094 0.115 0.000 1.055 67 V CA -0.066 62.350 62.300 0.193 0.000 1.050 67 V CB 1.412 33.353 31.823 0.197 0.000 0.984 67 V HN 0.890 nan 8.190 nan 0.000 0.482 68 T N -0.053 114.557 114.554 0.094 0.000 2.940 68 T HA 0.386 4.745 4.350 0.015 0.000 0.288 68 T C 0.912 175.645 174.700 0.055 0.000 1.045 68 T CA 0.027 62.166 62.100 0.065 0.000 1.018 68 T CB 1.709 70.611 68.868 0.056 0.000 1.151 68 T HN 0.676 nan 8.240 nan 0.000 0.529 69 S N -0.223 115.502 115.700 0.042 0.000 2.501 69 S HA 0.256 4.735 4.470 0.015 0.000 0.220 69 S C 0.840 175.459 174.600 0.032 0.000 0.997 69 S CA 0.209 58.431 58.200 0.036 0.000 0.919 69 S CB -0.569 62.648 63.200 0.029 0.000 0.778 69 S HN 1.283 nan 8.310 nan 0.000 0.523 70 S N -0.012 115.708 115.700 0.032 0.000 2.607 70 S HA 0.504 4.983 4.470 0.015 0.000 0.273 70 S C 0.167 174.786 174.600 0.031 0.000 1.148 70 S CA -0.579 57.638 58.200 0.029 0.000 0.833 70 S CB 1.199 64.413 63.200 0.023 0.000 1.130 70 S HN 0.049 nan 8.310 nan 0.000 0.470 71 N N 1.233 119.950 118.700 0.029 0.000 2.120 71 N HA -0.075 4.674 4.740 0.015 0.000 0.188 71 N C 1.875 177.400 175.510 0.025 0.000 1.024 71 N CA 2.193 55.261 53.050 0.030 0.000 0.852 71 N CB -0.733 37.770 38.487 0.027 0.000 1.003 71 N HN 0.793 nan 8.380 nan 0.000 0.424 72 A N 0.539 123.371 122.820 0.021 0.000 1.883 72 A HA -0.196 4.133 4.320 0.015 0.000 0.217 72 A C 2.162 179.756 177.584 0.016 0.000 1.186 72 A CA 1.824 53.871 52.037 0.016 0.000 0.624 72 A CB -0.935 18.073 19.000 0.014 0.000 0.822 72 A HN 0.584 nan 8.150 nan 0.000 0.444 73 E N -0.265 119.947 120.200 0.019 0.000 2.085 73 E HA -0.148 4.211 4.350 0.015 0.000 0.194 73 E C 2.157 178.771 176.600 0.022 0.000 0.994 73 E CA 1.015 57.427 56.400 0.020 0.000 0.801 73 E CB -0.264 29.450 29.700 0.023 0.000 0.743 73 E HN 0.551 nan 8.360 nan 0.000 0.453 74 A N 0.850 123.688 122.820 0.029 0.000 1.908 74 A HA -0.189 4.140 4.320 0.015 0.000 0.218 74 A C 2.160 179.753 177.584 0.014 0.000 1.181 74 A CA 1.310 53.365 52.037 0.031 0.000 0.627 74 A CB -0.634 18.393 19.000 0.045 0.000 0.818 74 A HN 0.297 nan 8.150 nan 0.000 0.445 75 L N -0.781 120.449 121.223 0.012 0.000 2.056 75 L HA -0.134 4.215 4.340 0.015 0.000 0.207 75 L C 2.457 179.325 176.870 -0.004 0.000 1.078 75 L CA 1.143 55.985 54.840 0.003 0.000 0.749 75 L CB -0.440 41.624 42.059 0.007 0.000 0.901 75 L HN 0.369 nan 8.230 nan 0.000 0.433 76 I N -0.675 119.895 120.570 0.001 0.000 2.179 76 I HA -0.311 3.868 4.170 0.015 0.000 0.242 76 I C 2.470 178.583 176.117 -0.006 0.000 1.088 76 I CA 1.076 62.374 61.300 -0.002 0.000 1.357 76 I CB -0.292 37.709 38.000 0.002 0.000 1.051 76 I HN 0.202 nan 8.210 nan 0.000 0.409 77 L N 1.022 122.244 121.223 -0.001 0.000 2.012 77 L HA -0.258 4.091 4.340 0.015 0.000 0.210 77 L C 2.496 179.356 176.870 -0.016 0.000 1.073 77 L CA 1.968 56.807 54.840 -0.001 0.000 0.748 77 L CB -0.755 41.311 42.059 0.013 0.000 0.891 77 L HN 0.287 nan 8.230 nan 0.000 0.431 78 E N -0.987 119.196 120.200 -0.029 0.000 2.070 78 E HA -0.282 4.077 4.350 0.015 0.000 0.197 78 E C 2.022 178.587 176.600 -0.058 0.000 1.004 78 E CA 1.897 58.260 56.400 -0.062 0.000 0.805 78 E CB -0.054 29.603 29.700 -0.073 0.000 0.744 78 E HN 0.431 nan 8.360 nan 0.000 0.451 79 M N 0.830 120.406 119.600 -0.040 0.000 2.254 79 M HA -0.067 4.422 4.480 0.015 0.000 0.265 79 M C 1.748 178.028 176.300 -0.034 0.000 1.066 79 M CA 0.944 56.223 55.300 -0.036 0.000 1.123 79 M CB -1.122 31.463 32.600 -0.025 0.000 1.388 79 M HN 0.141 nan 8.290 nan 0.000 0.425 80 N N 0.433 119.116 118.700 -0.030 0.000 2.216 80 N HA -0.026 4.723 4.740 0.015 0.000 0.183 80 N C 1.893 177.378 175.510 -0.042 0.000 1.017 80 N CA 1.049 54.078 53.050 -0.034 0.000 0.861 80 N CB 0.004 38.475 38.487 -0.026 0.000 0.986 80 N HN 0.355 nan 8.380 nan 0.000 0.428 81 L N 0.906 122.116 121.223 -0.022 0.000 2.093 81 L HA -0.056 4.293 4.340 0.015 0.000 0.208 81 L C 2.237 179.126 176.870 0.032 0.000 1.085 81 L CA 0.638 55.492 54.840 0.024 0.000 0.755 81 L CB -0.264 41.827 42.059 0.054 0.000 0.904 81 L HN 0.085 nan 8.230 nan 0.000 0.435 82 I N -0.047 120.511 120.570 -0.021 0.000 2.179 82 I HA -0.318 3.861 4.170 0.015 0.000 0.242 82 I C 2.662 178.765 176.117 -0.024 0.000 1.088 82 I CA 1.201 62.485 61.300 -0.027 0.000 1.357 82 I CB -0.194 37.773 38.000 -0.055 0.000 1.051 82 I HN 0.175 nan 8.210 nan 0.000 0.409 83 K N 1.588 121.963 120.400 -0.042 0.000 2.032 83 K HA -0.237 4.092 4.320 0.015 0.000 0.209 83 K C 2.068 178.618 176.600 -0.084 0.000 1.048 83 K CA 1.720 57.977 56.287 -0.050 0.000 0.927 83 K CB -0.221 32.250 32.500 -0.048 0.000 0.712 83 K HN 0.083 nan 8.250 nan 0.000 0.441 84 K N -0.963 119.349 120.400 -0.147 0.000 2.026 84 K HA -0.154 4.175 4.320 0.015 0.000 0.208 84 K C 1.561 177.955 176.600 -0.344 0.000 1.048 84 K CA 1.623 57.733 56.287 -0.296 0.000 0.929 84 K CB -0.071 32.141 32.500 -0.481 0.000 0.713 84 K HN 0.371 nan 8.250 nan 0.000 0.439 85 H N -0.702 118.356 119.070 -0.019 0.000 2.648 85 H HA 0.014 4.578 4.556 0.014 0.000 0.265 85 H C -0.135 175.188 175.328 -0.008 0.000 0.961 85 H CA 0.424 56.465 56.048 -0.011 0.000 1.185 85 H CB 0.217 29.973 29.762 -0.011 0.000 1.449 85 H HN 0.306 nan 8.280 nan 0.000 0.523 86 D N 1.740 122.182 120.400 0.070 0.000 2.829 86 D HA -0.116 4.533 4.640 0.015 0.000 0.219 86 D C -2.460 173.874 176.300 0.057 0.000 1.239 86 D CA -0.030 53.994 54.000 0.040 0.000 0.685 86 D CB -0.452 40.358 40.800 0.018 0.000 0.950 86 D HN 0.250 nan 8.370 nan 0.000 0.398 87 P HA 0.115 nan 4.420 nan 0.000 0.275 87 P C 0.969 178.322 177.300 0.088 0.000 1.227 87 P CA -0.485 62.668 63.100 0.089 0.000 0.781 87 P CB 0.831 32.584 31.700 0.088 0.000 0.906 88 K N 1.577 122.019 120.400 0.070 0.000 2.015 88 K HA -0.231 4.098 4.320 0.015 0.000 0.216 88 K C 1.556 178.112 176.600 -0.073 0.000 1.052 88 K CA 2.052 58.305 56.287 -0.057 0.000 0.937 88 K CB -0.540 31.843 32.500 -0.197 0.000 0.719 88 K HN 0.504 nan 8.250 nan 0.000 0.446 89 Y N 0.796 121.180 120.300 0.139 0.000 2.509 89 Y HA -0.103 4.453 4.550 0.009 0.000 0.293 89 Y C 1.781 177.849 175.900 0.281 0.000 1.133 89 Y CA 0.949 59.153 58.100 0.173 0.000 1.283 89 Y CB -0.190 38.342 38.460 0.119 0.000 1.001 89 Y HN 0.206 nan 8.280 nan 0.000 0.555 90 N N -0.665 118.259 118.700 0.374 0.000 2.244 90 N HA -0.147 4.602 4.740 0.015 0.000 0.183 90 N C 1.762 177.356 175.510 0.141 0.000 1.016 90 N CA 1.268 54.460 53.050 0.237 0.000 0.866 90 N CB -0.339 38.180 38.487 0.054 0.000 0.980 90 N HN 0.070 nan 8.380 nan 0.000 0.430 91 V N 0.399 120.362 119.914 0.083 0.000 2.323 91 V HA -0.138 3.991 4.120 0.015 0.000 0.244 91 V C 2.005 178.119 176.094 0.034 0.000 1.041 91 V CA 1.501 63.822 62.300 0.036 0.000 1.025 91 V CB -0.319 31.503 31.823 -0.002 0.000 0.656 91 V HN 0.291 nan 8.190 nan 0.000 0.451 92 M N -0.815 118.793 119.600 0.013 0.000 2.288 92 M HA 0.076 4.565 4.480 0.015 0.000 0.266 92 M C 1.587 177.929 176.300 0.069 0.000 1.072 92 M CA 1.356 56.657 55.300 0.002 0.000 1.132 92 M CB -0.093 32.444 32.600 -0.105 0.000 1.386 92 M HN 0.188 nan 8.290 nan 0.000 0.432 93 L N -0.111 121.194 121.223 0.137 0.000 2.675 93 L HA 0.038 4.388 4.340 0.015 0.000 0.239 93 L C 0.520 177.453 176.870 0.106 0.000 1.151 93 L CA 0.059 54.976 54.840 0.128 0.000 0.905 93 L CB -0.710 41.433 42.059 0.140 0.000 1.057 93 L HN 0.100 nan 8.230 nan 0.000 0.435 94 K N 1.069 121.522 120.400 0.087 0.000 2.368 94 K HA 0.076 4.405 4.320 0.015 0.000 0.282 94 K C 0.008 176.638 176.600 0.049 0.000 1.035 94 K CA -0.518 55.809 56.287 0.068 0.000 0.973 94 K CB 0.640 33.172 32.500 0.053 0.000 0.957 94 K HN 0.037 nan 8.250 nan 0.000 0.474 95 D N 0.000 120.427 120.400 0.045 0.000 6.856 95 D HA 0.000 4.649 4.640 0.015 0.000 0.175 95 D CA 0.000 54.021 54.000 0.035 0.000 0.868 95 D CB 0.000 40.818 40.800 0.030 0.000 0.688 95 D HN 0.000 nan 8.370 nan 0.000 0.683