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 1y5h_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTARDIXNAG VTcVGEHETL TAAAQYXREH DIGALPIcGD DDRLHGXLTD DATA SEQUENCE RDIVIKGLAA GLDPNTATAG ELARDSIYYV DANASIQEXL NVXEEHQVRR DATA SEQUENCE VPVISEHRLV GIVTEADIAR HLP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 T N -0.700 113.855 114.554 0.001 0.000 2.926 3 T HA 0.823 5.168 4.350 -0.008 0.000 0.289 3 T C 1.652 176.356 174.700 0.007 0.000 1.054 3 T CA -0.225 61.878 62.100 0.005 0.000 1.015 3 T CB 1.585 70.453 68.868 -0.000 0.000 1.167 3 T HN 0.665 nan 8.240 nan 0.000 0.526 4 A N 0.629 123.458 122.820 0.015 0.000 1.908 4 A HA -0.080 4.235 4.320 -0.008 0.000 0.218 4 A C 2.384 179.972 177.584 0.006 0.000 1.181 4 A CA 1.868 53.917 52.037 0.020 0.000 0.627 4 A CB -0.960 18.058 19.000 0.031 0.000 0.818 4 A HN 0.930 nan 8.150 nan 0.000 0.445 5 R N -0.440 120.058 120.500 -0.004 0.000 2.127 5 R HA -0.174 4.161 4.340 -0.008 0.000 0.238 5 R C 1.058 177.341 176.300 -0.029 0.000 1.134 5 R CA 1.762 57.853 56.100 -0.015 0.000 0.975 5 R CB -0.313 29.976 30.300 -0.018 0.000 0.865 5 R HN 0.457 nan 8.270 nan 0.000 0.447 6 D N 0.601 120.981 120.400 -0.034 0.000 2.183 6 D HA -0.040 4.595 4.640 -0.008 0.000 0.203 6 D C 1.230 177.466 176.300 -0.106 0.000 0.969 6 D CA 1.287 55.249 54.000 -0.063 0.000 0.842 6 D CB 0.024 40.791 40.800 -0.056 0.000 0.957 6 D HN 0.440 nan 8.370 nan 0.000 0.484 10 A N -0.109 122.697 122.820 -0.023 0.000 2.286 10 A HA 0.781 5.096 4.320 -0.008 0.000 0.286 10 A C 1.306 178.869 177.584 -0.035 0.000 1.097 10 A CA 0.619 52.638 52.037 -0.029 0.000 0.821 10 A CB 0.174 19.157 19.000 -0.027 0.000 1.076 10 A HN 1.185 nan 8.150 nan 0.000 0.490 11 G N -0.523 108.253 108.800 -0.040 0.000 2.143 11 G HA2 -0.045 3.910 3.960 -0.008 0.000 0.248 11 G HA3 -0.045 3.910 3.960 -0.008 0.000 0.248 11 G C 0.358 175.222 174.900 -0.060 0.000 0.991 11 G CA 0.463 45.537 45.100 -0.044 0.000 0.689 11 G HN 2.192 nan 8.290 nan 0.000 0.522 12 V N -1.525 118.343 119.914 -0.076 0.000 2.775 12 V HA 0.740 4.855 4.120 -0.008 0.000 0.299 12 V C 0.750 176.774 176.094 -0.116 0.000 1.062 12 V CA 0.072 62.303 62.300 -0.114 0.000 1.063 12 V CB 1.238 32.987 31.823 -0.123 0.000 0.994 12 V HN 0.325 nan 8.190 nan 0.000 0.483 13 T N 4.127 118.594 114.554 -0.146 0.000 2.869 13 T HA 0.249 4.594 4.350 -0.008 0.000 0.295 13 T C -0.086 174.516 174.700 -0.163 0.000 0.987 13 T CA -0.044 61.972 62.100 -0.140 0.000 1.109 13 T CB 0.820 69.601 68.868 -0.145 0.000 0.932 13 T HN 1.033 nan 8.240 nan 0.000 0.518 14 c N 4.874 123.390 118.600 -0.140 0.000 2.347 14 c HA 0.513 5.078 4.570 -0.008 0.000 0.353 14 c C 0.423 174.413 174.090 -0.168 0.000 1.273 14 c CA -0.616 55.629 56.329 -0.140 0.000 1.861 14 c CB -0.795 41.648 42.510 -0.112 0.000 2.420 14 c HN 0.715 nan 8.230 nan 0.000 0.542 15 V N 6.484 126.290 119.914 -0.180 0.000 2.614 15 V HA 0.353 4.468 4.120 -0.008 0.000 0.291 15 V C 1.313 177.335 176.094 -0.121 0.000 1.049 15 V CA 0.245 62.434 62.300 -0.184 0.000 1.038 15 V CB 0.828 32.569 31.823 -0.136 0.000 0.980 15 V HN 1.114 nan 8.190 nan 0.000 0.481 16 G N 2.902 111.651 108.800 -0.086 0.000 2.441 16 G HA2 0.181 4.136 3.960 -0.008 0.000 0.243 16 G HA3 0.181 4.136 3.960 -0.008 0.000 0.243 16 G C 0.831 175.650 174.900 -0.135 0.000 1.281 16 G CA 0.183 45.223 45.100 -0.100 0.000 0.854 16 G HN 1.016 nan 8.290 nan 0.000 0.560 17 E N 0.763 120.788 120.200 -0.291 0.000 2.265 17 E HA -0.201 4.144 4.350 -0.008 0.000 0.196 17 E C 0.921 177.331 176.600 -0.317 0.000 0.996 17 E CA 1.132 57.317 56.400 -0.359 0.000 0.832 17 E CB -0.094 29.253 29.700 -0.588 0.000 0.756 17 E HN 0.625 nan 8.360 nan 0.000 0.491 18 H N 0.839 119.887 119.070 -0.037 0.000 2.539 18 H HA 0.229 4.779 4.556 -0.009 0.000 0.269 18 H C -0.002 175.332 175.328 0.010 0.000 0.980 18 H CA 0.130 56.172 56.048 -0.010 0.000 1.152 18 H CB 0.089 29.844 29.762 -0.013 0.000 1.407 18 H HN 0.313 nan 8.280 nan 0.000 0.564 19 E N 1.716 121.974 120.200 0.096 0.000 2.383 19 E HA 0.056 4.401 4.350 -0.008 0.000 0.264 19 E C 0.636 177.283 176.600 0.077 0.000 1.050 19 E CA -0.070 56.391 56.400 0.102 0.000 0.896 19 E CB 1.065 30.853 29.700 0.147 0.000 0.982 19 E HN 0.252 nan 8.360 nan 0.000 0.424 20 T N -0.544 114.046 114.554 0.060 0.000 2.766 20 T HA 0.112 4.457 4.350 -0.008 0.000 0.295 20 T C 1.386 176.106 174.700 0.034 0.000 1.024 20 T CA -0.574 61.549 62.100 0.039 0.000 1.018 20 T CB 0.488 69.367 68.868 0.020 0.000 1.002 20 T HN 0.408 nan 8.240 nan 0.000 0.532 21 L N 0.478 121.717 121.223 0.026 0.000 2.141 21 L HA -0.058 4.277 4.340 -0.008 0.000 0.209 21 L C 3.113 179.987 176.870 0.007 0.000 1.094 21 L CA 1.230 56.084 54.840 0.025 0.000 0.763 21 L CB -1.118 40.954 42.059 0.022 0.000 0.908 21 L HN 0.825 nan 8.230 nan 0.000 0.437 22 T N 0.102 114.651 114.554 -0.009 0.000 2.746 22 T HA -0.152 4.193 4.350 -0.008 0.000 0.267 22 T C 2.054 176.709 174.700 -0.075 0.000 1.039 22 T CA 1.350 63.430 62.100 -0.033 0.000 1.142 22 T CB -0.156 68.693 68.868 -0.032 0.000 0.866 22 T HN 0.448 nan 8.240 nan 0.000 0.444 23 A N 1.415 124.186 122.820 -0.082 0.000 1.902 23 A HA 0.176 4.491 4.320 -0.008 0.000 0.217 23 A C 2.638 180.074 177.584 -0.248 0.000 1.181 23 A CA 1.768 53.687 52.037 -0.196 0.000 0.623 23 A CB -1.064 17.874 19.000 -0.103 0.000 0.818 23 A HN 0.500 nan 8.150 nan 0.000 0.443 24 A N -0.130 122.692 122.820 0.003 0.000 1.933 24 A HA 0.160 4.475 4.320 -0.008 0.000 0.218 24 A C 2.470 180.103 177.584 0.081 0.000 1.175 24 A CA 2.004 54.136 52.037 0.158 0.000 0.628 24 A CB -0.931 18.150 19.000 0.135 0.000 0.814 24 A HN 1.046 nan 8.150 nan 0.000 0.444 25 A N -0.618 122.204 122.820 0.003 0.000 1.933 25 A HA -0.213 4.102 4.320 -0.008 0.000 0.218 25 A C 2.098 179.661 177.584 -0.035 0.000 1.175 25 A CA 1.654 53.691 52.037 -0.001 0.000 0.628 25 A CB -0.546 18.446 19.000 -0.014 0.000 0.814 25 A HN 0.660 nan 8.150 nan 0.000 0.444 26 Q N -1.443 118.277 119.800 -0.133 0.000 2.124 26 Q HA -0.110 4.225 4.340 -0.008 0.000 0.202 26 Q C 0.177 176.092 176.000 -0.141 0.000 0.977 26 Q CA 0.841 56.531 55.803 -0.188 0.000 0.850 26 Q CB -0.273 28.276 28.738 -0.316 0.000 0.901 26 Q HN 0.733 nan 8.270 nan 0.000 0.429 30 E N 0.310 120.472 120.200 -0.063 0.000 2.058 30 E HA -0.207 4.138 4.350 -0.008 0.000 0.194 30 E C 0.683 177.136 176.600 -0.246 0.000 0.997 30 E CA 1.585 57.873 56.400 -0.187 0.000 0.801 30 E CB 0.032 29.560 29.700 -0.288 0.000 0.746 30 E HN 0.481 nan 8.360 nan 0.000 0.450 31 H N -0.576 118.534 119.070 0.066 0.000 2.586 31 H HA 0.062 4.617 4.556 -0.001 0.000 0.273 31 H C 0.021 175.371 175.328 0.038 0.000 0.997 31 H CA 0.838 56.915 56.048 0.048 0.000 1.177 31 H CB 0.263 30.053 29.762 0.047 0.000 1.471 31 H HN 0.266 nan 8.280 nan 0.000 0.538 32 D N 1.055 121.523 120.400 0.113 0.000 2.697 32 D HA -0.164 4.471 4.640 -0.008 0.000 0.238 32 D C -0.223 176.129 176.300 0.087 0.000 1.152 32 D CA 0.523 54.571 54.000 0.079 0.000 0.666 32 D CB -1.494 39.341 40.800 0.058 0.000 1.037 32 D HN 0.618 nan 8.370 nan 0.000 0.423 33 I N -4.415 116.216 120.570 0.102 0.000 3.042 33 I HA 0.775 4.941 4.170 -0.008 0.000 0.310 33 I C 1.271 177.433 176.117 0.074 0.000 1.117 33 I CA -0.795 60.555 61.300 0.083 0.000 1.003 33 I CB 2.034 40.085 38.000 0.086 0.000 1.228 33 I HN -0.062 nan 8.210 nan 0.000 0.443 34 G N 1.683 110.520 108.800 0.062 0.000 3.324 34 G HA2 0.673 4.628 3.960 -0.008 0.000 0.251 34 G HA3 0.673 4.628 3.960 -0.008 0.000 0.251 34 G C 0.101 175.038 174.900 0.062 0.000 1.072 34 G CA 0.332 45.467 45.100 0.058 0.000 0.787 34 G HN 0.974 nan 8.290 nan 0.000 0.537 35 A N 0.219 123.076 122.820 0.063 0.000 2.488 35 A HA 0.773 5.088 4.320 -0.008 0.000 0.298 35 A C -1.457 176.153 177.584 0.043 0.000 1.044 35 A CA -0.445 51.629 52.037 0.060 0.000 0.693 35 A CB 1.288 20.334 19.000 0.075 0.000 1.272 35 A HN 0.159 nan 8.150 nan 0.000 0.402 36 L N 3.202 124.444 121.223 0.031 0.000 2.386 36 L HA 0.601 4.936 4.340 -0.008 0.000 0.271 36 L C -2.369 174.483 176.870 -0.030 0.000 0.993 36 L CA -2.079 52.763 54.840 0.002 0.000 0.819 36 L CB 2.933 45.008 42.059 0.026 0.000 1.294 36 L HN 0.511 nan 8.230 nan 0.000 0.414 37 P HA 0.277 nan 4.420 nan 0.000 0.280 37 P C -1.168 176.082 177.300 -0.082 0.000 1.244 37 P CA -0.262 62.791 63.100 -0.079 0.000 0.784 37 P CB 1.474 33.124 31.700 -0.083 0.000 0.913 38 I N 3.339 123.862 120.570 -0.077 0.000 2.404 38 I HA 0.327 4.492 4.170 -0.008 0.000 0.293 38 I C 0.337 176.389 176.117 -0.108 0.000 0.992 38 I CA -0.766 60.482 61.300 -0.088 0.000 1.149 38 I CB 1.093 39.056 38.000 -0.062 0.000 1.315 38 I HN 0.364 nan 8.210 nan 0.000 0.446 39 c N 3.753 122.245 118.600 -0.181 0.000 2.779 39 c HA 0.850 5.415 4.570 -0.008 0.000 0.314 39 c C 1.032 174.843 174.090 -0.465 0.000 1.231 39 c CA -0.419 55.768 56.329 -0.237 0.000 1.652 39 c CB 1.639 44.066 42.510 -0.138 0.000 2.198 39 c HN 0.986 nan 8.230 nan 0.000 0.483 40 G N -0.101 108.351 108.800 -0.580 0.000 2.773 40 G HA2 0.562 4.517 3.960 -0.008 0.000 0.186 40 G HA3 0.562 4.517 3.960 -0.008 0.000 0.186 40 G C -0.253 174.541 174.900 -0.176 0.000 1.411 40 G CA 0.564 45.349 45.100 -0.524 0.000 1.054 40 G HN 1.049 nan 8.290 nan 0.000 0.579 41 D N -2.179 118.182 120.400 -0.065 0.000 2.362 41 D HA 0.444 5.079 4.640 -0.008 0.000 0.242 41 D C 0.854 177.142 176.300 -0.019 0.000 1.132 41 D CA 1.138 55.123 54.000 -0.026 0.000 0.907 41 D CB -0.583 40.219 40.800 0.004 0.000 1.195 41 D HN 1.682 nan 8.370 nan 0.000 0.429 42 D N -1.239 119.149 120.400 -0.019 0.000 2.723 42 D HA 0.268 4.903 4.640 -0.008 0.000 0.236 42 D C 0.963 177.250 176.300 -0.021 0.000 1.138 42 D CA 1.959 55.949 54.000 -0.015 0.000 0.676 42 D CB -2.525 nan 40.800 nan 0.000 1.069 42 D HN 2.268 nan 8.370 nan 0.000 0.430 43 D N -3.929 116.448 120.400 -0.038 0.000 2.811 43 D HA 0.270 4.905 4.640 -0.008 0.000 0.231 43 D C 0.794 177.072 176.300 -0.036 0.000 1.157 43 D CA 2.456 56.427 54.000 -0.048 0.000 0.716 43 D CB -2.531 38.242 40.800 -0.046 0.000 1.077 43 D HN 2.512 nan 8.370 nan 0.000 0.428 44 R N -0.425 120.066 120.500 -0.015 0.000 2.248 44 R HA 0.715 5.050 4.340 -0.008 0.000 0.328 44 R C 0.472 176.817 176.300 0.075 0.000 1.067 44 R CA 0.148 56.265 56.100 0.027 0.000 0.924 44 R CB 0.559 30.899 30.300 0.067 0.000 1.013 44 R HN 1.325 nan 8.270 nan 0.000 0.454 45 L N 2.179 123.410 121.223 0.014 0.000 2.462 45 L HA 0.203 4.538 4.340 -0.008 0.000 0.272 45 L C 0.401 177.349 176.870 0.130 0.000 1.166 45 L CA 0.625 55.475 54.840 0.016 0.000 0.880 45 L CB 0.725 42.722 42.059 -0.104 0.000 1.142 45 L HN 0.797 nan 8.230 nan 0.000 0.473 46 H N 3.157 122.173 119.070 -0.091 0.000 2.681 46 H HA 0.571 5.123 4.556 -0.008 0.000 0.268 46 H C 0.693 175.974 175.328 -0.078 0.000 0.967 46 H CA 0.109 56.112 56.048 -0.074 0.000 1.233 46 H CB 0.695 30.407 29.762 -0.084 0.000 1.445 46 H HN 0.749 nan 8.280 nan 0.000 0.494 50 T N -0.735 113.855 114.554 0.060 0.000 2.952 50 T HA 0.499 4.844 4.350 -0.008 0.000 0.286 50 T C 0.645 175.378 174.700 0.054 0.000 1.024 50 T CA 0.081 62.219 62.100 0.063 0.000 1.029 50 T CB 1.417 70.328 68.868 0.072 0.000 1.094 50 T HN 0.682 nan 8.240 nan 0.000 0.515 51 D N 0.763 121.194 120.400 0.052 0.000 2.117 51 D HA -0.188 4.447 4.640 -0.008 0.000 0.197 51 D C 1.885 178.208 176.300 0.038 0.000 0.987 51 D CA 1.012 55.038 54.000 0.044 0.000 0.829 51 D CB -0.365 40.460 40.800 0.041 0.000 0.961 51 D HN 0.652 nan 8.370 nan 0.000 0.460 52 R N 0.486 121.009 120.500 0.039 0.000 2.115 52 R HA -0.127 4.208 4.340 -0.008 0.000 0.230 52 R C 1.319 177.641 176.300 0.035 0.000 1.111 52 R CA 1.404 57.525 56.100 0.034 0.000 0.976 52 R CB -0.059 30.262 30.300 0.034 0.000 0.870 52 R HN 0.017 nan 8.270 nan 0.000 0.445 53 D N 0.599 121.024 120.400 0.042 0.000 2.104 53 D HA -0.181 4.454 4.640 -0.008 0.000 0.194 53 D C 1.847 178.168 176.300 0.035 0.000 0.994 53 D CA 1.387 55.412 54.000 0.042 0.000 0.830 53 D CB -0.151 40.677 40.800 0.048 0.000 0.959 53 D HN 0.323 nan 8.370 nan 0.000 0.452 54 I N 0.300 120.891 120.570 0.034 0.000 2.264 54 I HA -0.234 3.931 4.170 -0.008 0.000 0.248 54 I C 2.332 178.464 176.117 0.024 0.000 1.111 54 I CA 0.646 61.964 61.300 0.029 0.000 1.382 54 I CB -0.093 37.925 38.000 0.030 0.000 1.060 54 I HN -0.081 nan 8.210 nan 0.000 0.418 55 V N 0.684 120.612 119.914 0.024 0.000 2.346 55 V HA -0.194 3.921 4.120 -0.008 0.000 0.244 55 V C 2.250 178.356 176.094 0.020 0.000 1.037 55 V CA 1.361 63.673 62.300 0.020 0.000 1.029 55 V CB -0.258 31.576 31.823 0.019 0.000 0.663 55 V HN 0.252 nan 8.190 nan 0.000 0.454 56 I N -0.026 120.558 120.570 0.022 0.000 2.277 56 I HA -0.074 4.091 4.170 -0.008 0.000 0.243 56 I C 2.203 178.333 176.117 0.022 0.000 1.094 56 I CA 1.562 62.875 61.300 0.022 0.000 1.393 56 I CB -1.016 36.998 38.000 0.024 0.000 1.078 56 I HN 0.320 nan 8.210 nan 0.000 0.417 57 K N 0.226 120.641 120.400 0.026 0.000 2.356 57 K HA 0.123 4.438 4.320 -0.008 0.000 0.195 57 K C 1.818 178.432 176.600 0.024 0.000 1.037 57 K CA 0.605 56.907 56.287 0.026 0.000 1.014 57 K CB 0.343 32.862 32.500 0.031 0.000 0.815 57 K HN 0.342 nan 8.250 nan 0.000 0.507 58 G N 1.052 109.866 108.800 0.023 0.000 2.651 58 G HA2 -0.024 3.931 3.960 -0.008 0.000 0.226 58 G HA3 -0.024 3.931 3.960 -0.008 0.000 0.226 58 G C 1.274 176.184 174.900 0.017 0.000 1.542 58 G CA -0.281 44.832 45.100 0.021 0.000 0.868 58 G HN -0.040 nan 8.290 nan 0.000 0.588 59 L N 1.109 122.342 121.223 0.016 0.000 2.012 59 L HA -0.104 4.231 4.340 -0.008 0.000 0.210 59 L C 3.259 180.136 176.870 0.012 0.000 1.073 59 L CA 1.422 56.269 54.840 0.013 0.000 0.748 59 L CB -0.484 41.582 42.059 0.011 0.000 0.891 59 L HN 0.335 nan 8.230 nan 0.000 0.431 60 A N -0.379 122.449 122.820 0.013 0.000 2.168 60 A HA 0.131 4.447 4.320 -0.008 0.000 0.215 60 A C 2.070 179.662 177.584 0.013 0.000 1.152 60 A CA 1.196 53.241 52.037 0.012 0.000 0.716 60 A CB -0.395 18.613 19.000 0.013 0.000 0.794 60 A HN 0.389 nan 8.150 nan 0.000 0.465 61 A N -1.643 121.185 122.820 0.014 0.000 2.460 61 A HA 0.466 4.781 4.320 -0.008 0.000 0.258 61 A C 1.534 179.126 177.584 0.013 0.000 1.300 61 A CA 0.836 52.882 52.037 0.014 0.000 0.913 61 A CB -0.877 18.133 19.000 0.017 0.000 1.031 61 A HN 1.711 nan 8.150 nan 0.000 0.512 62 G N -0.648 108.159 108.800 0.012 0.000 2.143 62 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.248 62 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.248 62 G C 0.090 174.997 174.900 0.011 0.000 0.991 62 G CA 0.472 45.578 45.100 0.011 0.000 0.689 62 G HN 0.472 nan 8.290 nan 0.000 0.522 63 L N 0.299 121.530 121.223 0.013 0.000 2.399 63 L HA 0.469 4.804 4.340 -0.008 0.000 0.266 63 L C 0.270 177.147 176.870 0.012 0.000 1.114 63 L CA -0.879 53.969 54.840 0.014 0.000 0.804 63 L CB 0.914 42.984 42.059 0.017 0.000 1.146 63 L HN 0.095 nan 8.230 nan 0.000 0.451 64 D N 3.572 123.979 120.400 0.012 0.000 2.313 64 D HA 0.144 4.779 4.640 -0.008 0.000 0.239 64 D C -1.594 174.713 176.300 0.011 0.000 1.142 64 D CA -2.068 51.938 54.000 0.009 0.000 0.847 64 D CB 1.710 42.515 40.800 0.008 0.000 1.082 64 D HN 0.226 nan 8.370 nan 0.000 0.480 65 P HA -0.091 nan 4.420 nan 0.000 0.225 65 P C 0.492 177.796 177.300 0.006 0.000 1.148 65 P CA 0.544 63.649 63.100 0.008 0.000 0.779 65 P CB 0.538 32.241 31.700 0.004 0.000 0.780 66 N N -0.582 118.121 118.700 0.004 0.000 2.412 66 N HA -0.013 4.722 4.740 -0.008 0.000 0.184 66 N C 1.534 177.049 175.510 0.008 0.000 1.101 66 N CA 1.355 54.406 53.050 0.002 0.000 0.881 66 N CB -0.023 38.463 38.487 -0.002 0.000 0.969 66 N HN 0.362 nan 8.380 nan 0.000 0.459 67 T N -3.558 111.004 114.554 0.013 0.000 2.989 67 T HA 0.388 4.733 4.350 -0.008 0.000 0.250 67 T C 0.837 175.553 174.700 0.026 0.000 0.981 67 T CA -0.180 61.931 62.100 0.018 0.000 0.980 67 T CB 0.139 69.015 68.868 0.014 0.000 1.133 67 T HN 0.042 nan 8.240 nan 0.000 0.489 68 A N 2.805 125.640 122.820 0.025 0.000 2.462 68 A HA 0.553 4.868 4.320 -0.008 0.000 0.243 68 A C 0.789 178.395 177.584 0.036 0.000 1.076 68 A CA 0.104 52.159 52.037 0.030 0.000 0.773 68 A CB -0.140 18.875 19.000 0.025 0.000 1.010 68 A HN 0.721 nan 8.150 nan 0.000 0.493 69 T N -1.143 113.437 114.554 0.043 0.000 2.945 69 T HA 0.600 4.945 4.350 -0.008 0.000 0.286 69 T C 1.148 175.867 174.700 0.030 0.000 1.025 69 T CA -0.115 62.013 62.100 0.045 0.000 1.039 69 T CB 1.562 70.468 68.868 0.063 0.000 1.068 69 T HN 1.212 nan 8.240 nan 0.000 0.497 70 A N 1.552 124.387 122.820 0.025 0.000 1.908 70 A HA 0.144 4.459 4.320 -0.008 0.000 0.218 70 A C 2.398 179.982 177.584 -0.000 0.000 1.181 70 A CA 1.912 53.959 52.037 0.018 0.000 0.627 70 A CB -1.666 17.347 19.000 0.021 0.000 0.818 70 A HN 1.136 nan 8.150 nan 0.000 0.445 71 G N -1.052 107.730 108.800 -0.029 0.000 2.422 71 G HA2 -0.052 3.903 3.960 -0.008 0.000 0.218 71 G HA3 -0.052 3.903 3.960 -0.008 0.000 0.218 71 G C 1.487 176.398 174.900 0.019 0.000 1.146 71 G CA 1.837 46.923 45.100 -0.024 0.000 0.769 71 G HN 0.735 nan 8.290 nan 0.000 0.547 72 E N 0.296 120.510 120.200 0.023 0.000 2.160 72 E HA -0.011 4.334 4.350 -0.008 0.000 0.195 72 E C 2.256 178.875 176.600 0.031 0.000 0.991 72 E CA 1.484 57.904 56.400 0.033 0.000 0.810 72 E CB -0.368 29.353 29.700 0.036 0.000 0.742 72 E HN 0.370 nan 8.360 nan 0.000 0.466 73 L N -0.658 120.582 121.223 0.029 0.000 2.298 73 L HA 0.392 4.727 4.340 -0.008 0.000 0.209 73 L C 2.820 179.708 176.870 0.030 0.000 1.084 73 L CA 1.241 56.100 54.840 0.031 0.000 0.816 73 L CB -0.137 41.941 42.059 0.032 0.000 0.967 73 L HN 0.337 nan 8.230 nan 0.000 0.460 74 A N -0.357 122.477 122.820 0.023 0.000 2.014 74 A HA -0.134 4.181 4.320 -0.008 0.000 0.218 74 A C 2.298 179.890 177.584 0.014 0.000 1.163 74 A CA 0.943 52.988 52.037 0.013 0.000 0.652 74 A CB -0.454 18.547 19.000 0.001 0.000 0.808 74 A HN 0.307 nan 8.150 nan 0.000 0.449 75 R N 0.022 120.538 120.500 0.027 0.000 2.341 75 R HA -0.070 4.265 4.340 -0.008 0.000 0.213 75 R C 0.441 176.752 176.300 0.019 0.000 1.082 75 R CA 1.020 57.132 56.100 0.019 0.000 1.017 75 R CB -0.098 30.216 30.300 0.022 0.000 0.860 75 R HN 0.452 nan 8.270 nan 0.000 0.473 76 D N -0.656 119.763 120.400 0.031 0.000 2.333 76 D HA 0.014 4.649 4.640 -0.008 0.000 0.208 76 D C -0.076 176.267 176.300 0.072 0.000 0.984 76 D CA 0.806 54.835 54.000 0.048 0.000 0.873 76 D CB 0.498 41.330 40.800 0.052 0.000 0.935 76 D HN -0.073 nan 8.370 nan 0.000 0.521 77 S N 0.777 116.510 115.700 0.054 0.000 2.150 77 S HA 0.361 4.826 4.470 -0.008 0.000 0.171 77 S C -0.035 174.507 174.600 -0.097 0.000 1.620 77 S CA -0.542 57.708 58.200 0.085 0.000 1.190 77 S CB 0.910 64.198 63.200 0.147 0.000 1.102 77 S HN 0.146 nan 8.310 nan 0.000 0.464 78 I N 4.437 124.981 120.570 -0.043 0.000 2.330 78 I HA 0.539 4.704 4.170 -0.008 0.000 0.286 78 I C -1.477 174.568 176.117 -0.120 0.000 1.025 78 I CA -0.881 60.344 61.300 -0.124 0.000 1.197 78 I CB 0.253 38.249 38.000 -0.006 0.000 1.358 78 I HN 0.568 nan 8.210 nan 0.000 0.467 79 Y N 5.869 126.066 120.300 -0.172 0.000 2.562 79 Y HA 0.797 5.342 4.550 -0.009 0.000 0.345 79 Y C -1.349 174.503 175.900 -0.080 0.000 1.045 79 Y CA -1.240 56.652 58.100 -0.348 0.000 1.028 79 Y CB 0.896 38.862 38.460 -0.822 0.000 1.297 79 Y HN 0.519 nan 8.280 nan 0.000 0.463 80 Y N -0.261 120.083 120.300 0.074 0.000 2.814 80 Y HA 0.714 5.259 4.550 -0.008 0.000 0.348 80 Y C -1.919 174.017 175.900 0.059 0.000 1.245 80 Y CA -1.676 56.449 58.100 0.041 0.000 1.086 80 Y CB 0.408 38.852 38.460 -0.026 0.000 1.373 80 Y HN 0.915 nan 8.280 nan 0.000 0.451 81 V N -1.183 118.932 119.914 0.336 0.000 2.962 81 V HA 0.693 4.808 4.120 -0.008 0.000 0.313 81 V C -0.861 175.372 176.094 0.231 0.000 1.099 81 V CA -0.682 61.750 62.300 0.220 0.000 0.971 81 V CB 1.806 33.700 31.823 0.118 0.000 1.028 81 V HN 0.996 nan 8.190 nan 0.000 0.430 82 D N 2.095 122.594 120.400 0.165 0.000 2.339 82 D HA 0.564 5.199 4.640 -0.008 0.000 0.245 82 D C 1.252 177.580 176.300 0.048 0.000 1.115 82 D CA 0.470 54.526 54.000 0.093 0.000 0.917 82 D CB 1.997 42.838 40.800 0.068 0.000 1.192 82 D HN 0.943 nan 8.370 nan 0.000 0.428 83 A N 2.975 125.803 122.820 0.014 0.000 2.076 83 A HA -0.202 4.113 4.320 -0.008 0.000 0.220 83 A C 1.574 179.162 177.584 0.006 0.000 1.160 83 A CA 1.402 53.441 52.037 0.003 0.000 0.653 83 A CB -0.640 18.351 19.000 -0.016 0.000 0.801 83 A HN 0.785 nan 8.150 nan 0.000 0.455 84 N N -0.445 118.260 118.700 0.008 0.000 2.270 84 N HA 0.337 5.072 4.740 -0.008 0.000 0.198 84 N C 0.335 175.854 175.510 0.015 0.000 1.117 84 N CA -0.005 53.050 53.050 0.007 0.000 0.845 84 N CB 0.156 38.645 38.487 0.003 0.000 0.980 84 N HN 0.471 nan 8.380 nan 0.000 0.486 85 A N 1.266 124.101 122.820 0.025 0.000 2.483 85 A HA 0.252 4.567 4.320 -0.008 0.000 0.238 85 A C 0.783 178.382 177.584 0.024 0.000 1.070 85 A CA -0.307 51.748 52.037 0.029 0.000 0.770 85 A CB 0.251 19.277 19.000 0.044 0.000 1.008 85 A HN 0.292 nan 8.150 nan 0.000 0.497 86 S N 1.577 117.290 115.700 0.021 0.000 2.645 86 S HA 0.423 4.888 4.470 -0.008 0.000 0.266 86 S C 1.116 175.729 174.600 0.023 0.000 1.258 86 S CA -0.302 57.909 58.200 0.019 0.000 0.990 86 S CB 0.402 63.610 63.200 0.014 0.000 0.967 86 S HN 0.514 nan 8.310 nan 0.000 0.556 87 I N 0.960 121.544 120.570 0.023 0.000 2.226 87 I HA -0.235 3.930 4.170 -0.008 0.000 0.245 87 I C 2.744 178.873 176.117 0.020 0.000 1.100 87 I CA 1.463 62.778 61.300 0.025 0.000 1.374 87 I CB -0.529 37.487 38.000 0.026 0.000 1.057 87 I HN 0.683 nan 8.210 nan 0.000 0.413 88 Q N 1.116 120.925 119.800 0.015 0.000 2.096 88 Q HA -0.135 4.200 4.340 -0.008 0.000 0.204 88 Q C 1.517 177.523 176.000 0.011 0.000 0.982 88 Q CA 1.719 57.528 55.803 0.010 0.000 0.850 88 Q CB -0.637 28.106 28.738 0.007 0.000 0.901 88 Q HN 0.670 nan 8.270 nan 0.000 0.422 92 N N 0.987 119.688 118.700 0.001 0.000 2.084 92 N HA -0.044 4.691 4.740 -0.008 0.000 0.190 92 N C 0.921 176.427 175.510 -0.005 0.000 1.030 92 N CA 1.081 54.127 53.050 -0.008 0.000 0.849 92 N CB -0.058 38.425 38.487 -0.006 0.000 1.012 92 N HN 0.029 nan 8.380 nan 0.000 0.423 96 E N 0.747 120.869 120.200 -0.130 0.000 2.085 96 E HA -0.246 4.099 4.350 -0.008 0.000 0.194 96 E C 1.778 178.157 176.600 -0.368 0.000 0.994 96 E CA 1.760 58.010 56.400 -0.250 0.000 0.801 96 E CB -0.906 28.605 29.700 -0.316 0.000 0.743 96 E HN 0.742 nan 8.360 nan 0.000 0.453 97 H N -0.701 118.249 119.070 -0.199 0.000 2.539 97 H HA 0.118 4.669 4.556 -0.008 0.000 0.269 97 H C 0.224 175.415 175.328 -0.227 0.000 0.980 97 H CA 0.762 56.644 56.048 -0.277 0.000 1.152 97 H CB 0.817 30.208 29.762 -0.618 0.000 1.407 97 H HN 0.350 nan 8.280 nan 0.000 0.564 98 Q N 0.366 120.114 119.800 -0.087 0.000 2.460 98 Q HA -0.130 4.205 4.340 -0.008 0.000 0.311 98 Q C -0.245 175.721 176.000 -0.057 0.000 1.396 98 Q CA 0.647 56.413 55.803 -0.061 0.000 0.838 98 Q CB -2.246 26.466 28.738 -0.044 0.000 1.140 98 Q HN 0.412 nan 8.270 nan 0.000 0.415 99 V N -6.061 113.803 119.914 -0.082 0.000 3.074 99 V HA 0.915 5.030 4.120 -0.008 0.000 0.314 99 V C 0.768 176.850 176.094 -0.019 0.000 1.117 99 V CA -0.145 62.122 62.300 -0.055 0.000 1.014 99 V CB 1.794 33.547 31.823 -0.117 0.000 1.057 99 V HN 0.153 nan 8.190 nan 0.000 0.438 100 R N 1.132 121.641 120.500 0.015 0.000 2.334 100 R HA 0.496 4.832 4.340 -0.008 0.000 0.212 100 R C 0.896 177.220 176.300 0.040 0.000 0.897 100 R CA 0.794 56.907 56.100 0.022 0.000 1.056 100 R CB -0.122 nan 30.300 nan 0.000 1.046 100 R HN 0.964 nan 8.270 nan 0.000 0.513 101 R N -1.890 118.650 120.500 0.066 0.000 2.668 101 R HA 0.739 5.074 4.340 -0.008 0.000 0.272 101 R C -1.831 174.561 176.300 0.154 0.000 1.019 101 R CA -0.618 55.534 56.100 0.087 0.000 0.894 101 R CB 1.875 32.218 30.300 0.072 0.000 1.228 101 R HN -0.075 nan 8.270 nan 0.000 0.460 102 V N 1.905 121.904 119.914 0.143 0.000 2.841 102 V HA 0.506 4.622 4.120 -0.008 0.000 0.310 102 V C -2.457 173.711 176.094 0.123 0.000 1.090 102 V CA -2.238 60.184 62.300 0.204 0.000 0.930 102 V CB 2.462 34.399 31.823 0.191 0.000 1.014 102 V HN 0.758 nan 8.190 nan 0.000 0.425 103 P HA 0.344 nan 4.420 nan 0.000 0.278 103 P C -1.057 176.288 177.300 0.075 0.000 1.238 103 P CA -0.233 62.892 63.100 0.043 0.000 0.794 103 P CB 0.865 32.558 31.700 -0.012 0.000 0.955 104 V N 4.369 124.300 119.914 0.028 0.000 2.417 104 V HA 0.369 4.484 4.120 -0.008 0.000 0.291 104 V C 0.171 176.246 176.094 -0.032 0.000 1.024 104 V CA -0.494 61.822 62.300 0.027 0.000 0.861 104 V CB 1.293 33.126 31.823 0.016 0.000 0.985 104 V HN 0.382 nan 8.190 nan 0.000 0.436 105 I N 3.280 123.817 120.570 -0.055 0.000 2.562 105 I HA 0.602 4.767 4.170 -0.008 0.000 0.301 105 I C 0.052 176.102 176.117 -0.112 0.000 1.003 105 I CA -0.208 61.002 61.300 -0.151 0.000 1.127 105 I CB 1.898 39.670 38.000 -0.380 0.000 1.304 105 I HN 0.650 nan 8.210 nan 0.000 0.446 106 S N 3.573 119.199 115.700 -0.123 0.000 2.750 106 S HA 0.500 4.965 4.470 -0.008 0.000 0.276 106 S C 0.035 174.557 174.600 -0.130 0.000 1.165 106 S CA 0.479 58.614 58.200 -0.109 0.000 1.047 106 S CB 0.727 63.886 63.200 -0.069 0.000 1.056 106 S HN 0.940 nan 8.310 nan 0.000 0.481 107 E N 3.198 123.278 120.200 -0.199 0.000 2.513 107 E HA -0.218 4.127 4.350 -0.008 0.000 0.257 107 E C 0.497 176.999 176.600 -0.163 0.000 1.098 107 E CA 1.668 57.938 56.400 -0.217 0.000 0.752 107 E CB -3.028 26.624 29.700 -0.081 0.000 1.324 107 E HN 1.356 nan 8.360 nan 0.000 0.403 108 H N -5.081 113.930 119.070 -0.098 0.000 3.641 108 H HA -0.188 4.363 4.556 -0.009 0.000 0.193 108 H C 0.892 176.142 175.328 -0.131 0.000 1.013 108 H CA 2.572 58.543 56.048 -0.129 0.000 1.212 108 H CB -2.238 27.475 29.762 -0.081 0.000 1.089 108 H HN 1.995 nan 8.280 nan 0.000 0.339 109 R N 0.994 121.472 120.500 -0.038 0.000 2.589 109 R HA 0.652 4.987 4.340 -0.008 0.000 0.293 109 R C -0.038 176.211 176.300 -0.084 0.000 0.963 109 R CA -0.363 55.708 56.100 -0.048 0.000 0.905 109 R CB 1.037 31.320 30.300 -0.030 0.000 1.144 109 R HN 0.163 nan 8.270 nan 0.000 0.459 110 L N 3.055 124.229 121.223 -0.082 0.000 2.462 110 L HA 0.284 4.619 4.340 -0.008 0.000 0.272 110 L C 1.147 177.977 176.870 -0.066 0.000 1.166 110 L CA 0.762 55.552 54.840 -0.084 0.000 0.880 110 L CB 1.435 43.446 42.059 -0.081 0.000 1.142 110 L HN 0.710 nan 8.230 nan 0.000 0.473 111 V N 1.983 121.861 119.914 -0.059 0.000 3.604 111 V HA 0.800 4.915 4.120 -0.008 0.000 0.277 111 V C 0.637 176.706 176.094 -0.041 0.000 1.399 111 V CA 0.527 62.799 62.300 -0.047 0.000 1.034 111 V CB -0.386 31.412 31.823 -0.043 0.000 0.824 111 V HN 0.987 nan 8.190 nan 0.000 0.439 112 G N -0.048 108.728 108.800 -0.039 0.000 2.320 112 G HA2 0.519 4.474 3.960 -0.008 0.000 0.296 112 G HA3 0.519 4.474 3.960 -0.008 0.000 0.296 112 G C -2.188 172.699 174.900 -0.022 0.000 1.306 112 G CA -0.526 44.555 45.100 -0.032 0.000 0.836 112 G HN 0.066 nan 8.290 nan 0.000 0.517 113 I N 0.458 121.020 120.570 -0.014 0.000 2.582 113 I HA 0.544 4.710 4.170 -0.008 0.000 0.292 113 I C -0.431 175.698 176.117 0.020 0.000 1.066 113 I CA -0.868 60.434 61.300 0.003 0.000 1.053 113 I CB 1.629 39.623 38.000 -0.010 0.000 1.241 113 I HN 0.291 nan 8.210 nan 0.000 0.421 114 V N 4.691 124.629 119.914 0.039 0.000 2.495 114 V HA 0.541 4.656 4.120 -0.008 0.000 0.298 114 V C 0.373 176.498 176.094 0.051 0.000 1.031 114 V CA -0.502 61.827 62.300 0.047 0.000 0.871 114 V CB 2.088 33.943 31.823 0.053 0.000 0.988 114 V HN 0.919 nan 8.190 nan 0.000 0.432 115 T N -0.024 114.558 114.554 0.046 0.000 2.952 115 T HA 0.411 4.756 4.350 -0.008 0.000 0.286 115 T C 0.835 175.555 174.700 0.033 0.000 1.024 115 T CA -0.429 61.694 62.100 0.039 0.000 1.029 115 T CB 1.929 70.816 68.868 0.031 0.000 1.094 115 T HN 0.678 nan 8.240 nan 0.000 0.515 116 E N 0.417 120.631 120.200 0.024 0.000 2.153 116 E HA -0.100 4.245 4.350 -0.008 0.000 0.194 116 E C 2.244 178.846 176.600 0.004 0.000 0.988 116 E CA 1.150 57.559 56.400 0.015 0.000 0.811 116 E CB -0.483 29.222 29.700 0.009 0.000 0.746 116 E HN 0.798 nan 8.360 nan 0.000 0.466 117 A N 1.150 123.970 122.820 0.000 0.000 1.933 117 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 117 A C 1.756 179.316 177.584 -0.040 0.000 1.175 117 A CA 1.674 53.699 52.037 -0.019 0.000 0.628 117 A CB -0.364 18.628 19.000 -0.013 0.000 0.814 117 A HN 0.244 nan 8.150 nan 0.000 0.444 118 D N 0.148 120.546 120.400 -0.003 0.000 2.117 118 D HA -0.124 4.511 4.640 -0.008 0.000 0.197 118 D C 1.876 178.192 176.300 0.026 0.000 0.987 118 D CA 1.208 55.225 54.000 0.028 0.000 0.829 118 D CB -0.297 40.565 40.800 0.103 0.000 0.961 118 D HN 0.540 nan 8.370 nan 0.000 0.460 119 I N 1.246 121.835 120.570 0.031 0.000 2.226 119 I HA -0.241 3.924 4.170 -0.008 0.000 0.245 119 I C 2.541 178.651 176.117 -0.011 0.000 1.100 119 I CA 0.954 62.275 61.300 0.035 0.000 1.374 119 I CB -0.235 37.782 38.000 0.029 0.000 1.057 119 I HN -0.086 nan 8.210 nan 0.000 0.413 120 A N 0.990 123.786 122.820 -0.041 0.000 1.933 120 A HA -0.202 4.113 4.320 -0.008 0.000 0.218 120 A C 2.359 179.876 177.584 -0.112 0.000 1.175 120 A CA 1.511 53.514 52.037 -0.057 0.000 0.628 120 A CB -0.546 18.425 19.000 -0.048 0.000 0.814 120 A HN 0.344 nan 8.150 nan 0.000 0.444 121 R N -1.161 119.203 120.500 -0.228 0.000 2.115 121 R HA -0.033 4.302 4.340 -0.008 0.000 0.226 121 R C 0.363 176.380 176.300 -0.473 0.000 1.100 121 R CA 1.233 57.086 56.100 -0.412 0.000 0.980 121 R CB -0.132 29.773 30.300 -0.658 0.000 0.875 121 R HN 0.613 nan 8.270 nan 0.000 0.445 122 H N -0.207 118.865 119.070 0.004 0.000 2.481 122 H HA 0.170 4.721 4.556 -0.009 0.000 0.273 122 H C 1.167 176.498 175.328 0.004 0.000 1.145 122 H CA -0.140 55.910 56.048 0.004 0.000 0.964 122 H CB 0.361 30.125 29.762 0.004 0.000 1.722 122 H HN 0.113 nan 8.280 nan 0.000 0.573 123 L N 0.456 121.715 121.223 0.060 0.000 2.023 123 L HA 0.022 4.357 4.340 -0.008 0.000 0.205 123 L C -0.604 176.292 176.870 0.043 0.000 1.073 123 L CA 0.625 55.491 54.840 0.043 0.000 0.745 123 L CB -1.345 40.724 42.059 0.017 0.000 0.900 123 L HN 0.236 nan 8.230 nan 0.000 0.435 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.119 63.100 0.032 0.000 0.800 124 P CB 0.000 31.716 31.700 0.026 0.000 0.726