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 2z5c_1_E DATA FIRST_RESID 2 DATA SEQUENCE ISYEFQTHXX XXXXXXXXXX XXXKELYVQA THFNNTILLQ IRLNGEMDST DATA SEQUENCE YEVSSKGLXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXYQVVTKL DATA SEQUENCE GDSADPKVPV VCVQIAELYR RVILPXXXXX XXXXXXQFSL LISMSSKIWX DATA SEQUENCE XXXXXXXXXN DFGKLVFVLK CIKDMYA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.972 176.117 -0.242 0.000 1.063 2 I CA 0.000 61.162 61.300 -0.230 0.000 1.566 2 I CB 0.000 37.906 38.000 -0.157 0.000 1.214 3 S N 5.451 120.954 115.700 -0.328 0.000 2.489 3 S HA 0.829 5.299 4.470 0.000 0.000 0.291 3 S C -1.144 173.212 174.600 -0.406 0.000 1.151 3 S CA -0.141 57.940 58.200 -0.198 0.000 1.082 3 S CB 0.643 63.803 63.200 -0.067 0.000 1.019 3 S HN 0.416 nan 8.310 nan 0.000 0.492 4 Y N 1.700 122.075 120.300 0.126 0.000 2.576 4 Y HA 0.682 5.232 4.550 0.000 0.000 0.346 4 Y C -0.220 175.744 175.900 0.107 0.000 1.018 4 Y CA -1.153 57.023 58.100 0.126 0.000 1.050 4 Y CB 1.745 40.300 38.460 0.158 0.000 1.280 4 Y HN 0.756 nan 8.280 nan 0.000 0.474 5 E N 0.893 121.248 120.200 0.258 0.000 2.388 5 E HA 0.626 4.976 4.350 0.000 0.000 0.280 5 E C -2.237 174.451 176.600 0.146 0.000 1.019 5 E CA -0.844 55.619 56.400 0.106 0.000 0.806 5 E CB 2.474 32.220 29.700 0.076 0.000 1.246 5 E HN 0.445 nan 8.360 nan 0.000 0.443 6 F N 1.167 120.996 119.950 -0.202 0.000 2.619 6 F HA 0.539 5.066 4.527 -0.000 0.000 0.308 6 F C -1.756 173.927 175.800 -0.196 0.000 1.097 6 F CA -0.346 57.569 58.000 -0.142 0.000 0.953 6 F CB 2.371 41.292 39.000 -0.133 0.000 1.287 6 F HN 0.701 nan 8.300 nan 0.000 0.446 7 Q N 3.942 123.129 119.800 -1.022 0.000 2.356 7 Q HA 0.658 4.999 4.340 0.000 0.000 0.270 7 Q C -1.732 173.646 176.000 -1.037 0.000 1.058 7 Q CA -0.390 54.973 55.803 -0.733 0.000 0.802 7 Q CB 2.414 31.055 28.738 -0.160 0.000 1.303 7 Q HN 0.910 nan 8.270 nan 0.000 0.444 8 T N 1.373 115.592 114.554 -0.559 0.000 2.681 8 T HA 0.567 4.917 4.350 0.000 0.000 0.296 8 T C -1.597 173.136 174.700 0.056 0.000 1.157 8 T CA -0.305 61.698 62.100 -0.162 0.000 1.025 8 T CB 1.120 69.962 68.868 -0.044 0.000 1.441 8 T HN 0.764 nan 8.240 nan 0.000 0.504 26 E N 4.376 124.464 120.200 -0.187 0.000 2.191 26 E HA 0.363 4.713 4.350 0.000 0.000 0.274 26 E C -1.465 175.025 176.600 -0.183 0.000 0.948 26 E CA -0.842 55.342 56.400 -0.360 0.000 0.802 26 E CB 1.783 31.094 29.700 -0.648 0.000 1.137 26 E HN 0.417 nan 8.360 nan 0.000 0.397 27 L N 5.263 126.409 121.223 -0.129 0.000 2.287 27 L HA 0.373 4.713 4.340 0.000 0.000 0.287 27 L C -1.478 175.388 176.870 -0.005 0.000 1.022 27 L CA -0.687 54.144 54.840 -0.015 0.000 0.814 27 L CB 0.942 43.051 42.059 0.084 0.000 1.217 27 L HN 0.560 nan 8.230 nan 0.000 0.420 28 Y N 4.878 125.130 120.300 -0.081 0.000 2.360 28 Y HA 0.753 5.303 4.550 0.000 0.000 0.337 28 Y C -1.023 174.875 175.900 -0.004 0.000 1.039 28 Y CA -0.646 57.412 58.100 -0.071 0.000 1.109 28 Y CB 1.573 39.996 38.460 -0.062 0.000 1.201 28 Y HN 0.388 nan 8.280 nan 0.000 0.458 29 V N 5.385 124.869 119.914 -0.717 0.000 2.823 29 V HA 0.573 4.693 4.120 0.000 0.000 0.312 29 V C -0.974 174.757 176.094 -0.606 0.000 1.072 29 V CA -0.884 61.169 62.300 -0.411 0.000 0.937 29 V CB 1.698 33.441 31.823 -0.133 0.000 1.013 29 V HN 0.747 nan 8.190 nan 0.000 0.430 30 Q N 1.487 121.183 119.800 -0.175 0.000 2.386 30 Q HA 0.752 5.092 4.340 0.000 0.000 0.274 30 Q C -1.669 174.399 176.000 0.113 0.000 1.011 30 Q CA -0.301 55.502 55.803 0.001 0.000 0.867 30 Q CB 2.650 31.481 28.738 0.154 0.000 1.409 30 Q HN 1.097 nan 8.270 nan 0.000 0.395 31 A N 1.503 124.438 122.820 0.192 0.000 2.479 31 A HA 0.947 5.267 4.320 0.000 0.000 0.296 31 A C -1.172 176.555 177.584 0.237 0.000 1.121 31 A CA -0.458 51.696 52.037 0.195 0.000 0.743 31 A CB 2.099 21.237 19.000 0.229 0.000 1.323 31 A HN 0.558 nan 8.150 nan 0.000 0.415 32 T N 1.939 116.577 114.554 0.141 0.000 3.170 32 T HA 0.387 4.737 4.350 0.000 0.000 0.315 32 T C -0.949 173.792 174.700 0.068 0.000 0.967 32 T CA -0.354 61.825 62.100 0.132 0.000 1.024 32 T CB 0.256 69.229 68.868 0.175 0.000 1.018 32 T HN 0.635 nan 8.240 nan 0.000 0.449 33 H N 2.269 121.349 119.070 0.017 0.000 2.505 33 H HA 0.641 5.197 4.556 0.000 0.000 0.351 33 H C -0.693 174.509 175.328 -0.211 0.000 1.151 33 H CA -0.050 56.030 56.048 0.053 0.000 1.339 33 H CB 1.161 31.002 29.762 0.132 0.000 1.483 33 H HN 0.457 nan 8.280 nan 0.000 0.558 34 F N -0.561 119.454 119.950 0.108 0.000 2.715 34 F HA 0.122 4.649 4.527 0.000 0.000 0.318 34 F C 1.314 177.142 175.800 0.047 0.000 1.141 34 F CA -1.007 57.024 58.000 0.052 0.000 0.950 34 F CB 0.953 39.952 39.000 -0.001 0.000 1.374 34 F HN 0.372 nan 8.300 nan 0.000 0.477 35 N N 0.805 119.641 118.700 0.226 0.000 2.166 35 N HA -0.156 4.584 4.740 0.000 0.000 0.186 35 N C 0.953 176.520 175.510 0.096 0.000 1.019 35 N CA 1.655 54.784 53.050 0.131 0.000 0.856 35 N CB -0.456 38.090 38.487 0.098 0.000 0.993 35 N HN 0.622 nan 8.380 nan 0.000 0.426 36 N N -0.888 117.863 118.700 0.085 0.000 2.250 36 N HA 0.026 4.766 4.740 0.000 0.000 0.190 36 N C 0.124 175.591 175.510 -0.072 0.000 1.116 36 N CA 0.147 53.197 53.050 -0.000 0.000 0.881 36 N CB 0.532 39.003 38.487 -0.026 0.000 1.006 36 N HN 0.022 nan 8.380 nan 0.000 0.491 37 T N -0.822 113.700 114.554 -0.053 0.000 2.775 37 T HA 0.561 4.911 4.350 0.000 0.000 0.320 37 T C -1.696 172.943 174.700 -0.101 0.000 1.597 37 T CA -0.731 61.265 62.100 -0.173 0.000 1.022 37 T CB 0.568 69.292 68.868 -0.241 0.000 1.485 37 T HN -0.061 nan 8.240 nan 0.000 0.494 38 I N 1.959 122.363 120.570 -0.278 0.000 3.062 38 I HA 0.797 4.968 4.170 0.000 0.000 0.316 38 I C -0.546 175.440 176.117 -0.218 0.000 1.041 38 I CA -0.833 60.281 61.300 -0.310 0.000 1.069 38 I CB 1.670 39.282 38.000 -0.646 0.000 1.300 38 I HN 0.586 nan 8.210 nan 0.000 0.518 39 L N 3.602 124.737 121.223 -0.146 0.000 2.611 39 L HA 0.551 4.891 4.340 0.000 0.000 0.263 39 L C -1.963 174.894 176.870 -0.021 0.000 0.969 39 L CA -0.424 54.379 54.840 -0.062 0.000 0.894 39 L CB 1.265 43.342 42.059 0.029 0.000 1.229 39 L HN 0.493 nan 8.230 nan 0.000 0.416 40 L N 3.673 124.877 121.223 -0.031 0.000 2.329 40 L HA 0.622 4.963 4.340 0.000 0.000 0.279 40 L C -0.844 176.064 176.870 0.064 0.000 1.014 40 L CA 0.256 55.113 54.840 0.029 0.000 0.814 40 L CB 1.876 43.953 42.059 0.030 0.000 1.257 40 L HN 0.692 nan 8.230 nan 0.000 0.424 41 Q N 5.291 125.146 119.800 0.093 0.000 2.312 41 Q HA 0.637 4.977 4.340 0.000 0.000 0.263 41 Q C -1.288 174.782 176.000 0.117 0.000 0.995 41 Q CA -0.376 55.495 55.803 0.115 0.000 0.853 41 Q CB 2.523 31.359 28.738 0.162 0.000 1.300 41 Q HN 0.635 nan 8.270 nan 0.000 0.448 42 I N 2.531 123.176 120.570 0.125 0.000 2.466 42 I HA 0.417 4.587 4.170 0.000 0.000 0.279 42 I C -0.436 175.753 176.117 0.120 0.000 1.033 42 I CA -0.520 60.851 61.300 0.119 0.000 1.123 42 I CB 1.088 39.167 38.000 0.131 0.000 1.237 42 I HN 0.341 nan 8.210 nan 0.000 0.460 43 R N 4.936 125.527 120.500 0.152 0.000 2.540 43 R HA 0.718 5.058 4.340 0.000 0.000 0.287 43 R C -1.127 175.211 176.300 0.063 0.000 0.980 43 R CA -1.012 55.159 56.100 0.118 0.000 0.966 43 R CB 2.530 32.922 30.300 0.153 0.000 1.106 43 R HN 0.414 nan 8.270 nan 0.000 0.480 44 L N 2.539 123.768 121.223 0.009 0.000 2.342 44 L HA 0.280 4.620 4.340 0.000 0.000 0.276 44 L C -0.528 176.317 176.870 -0.041 0.000 0.997 44 L CA 0.093 54.913 54.840 -0.034 0.000 0.838 44 L CB 1.003 43.018 42.059 -0.073 0.000 1.224 44 L HN 0.743 nan 8.230 nan 0.000 0.416 45 N N 4.214 122.882 118.700 -0.053 0.000 2.716 45 N HA -0.239 4.501 4.740 0.000 0.000 0.250 45 N C 0.922 176.401 175.510 -0.051 0.000 1.033 45 N CA 0.690 53.706 53.050 -0.057 0.000 0.727 45 N CB -0.718 37.738 38.487 -0.051 0.000 0.950 45 N HN 1.166 nan 8.380 nan 0.000 0.541 46 G N -0.984 107.785 108.800 -0.052 0.000 2.179 46 G HA2 -0.327 3.634 3.960 0.000 0.000 0.260 46 G HA3 -0.327 3.634 3.960 0.000 0.000 0.260 46 G C -0.162 174.715 174.900 -0.039 0.000 0.977 46 G CA 0.593 45.651 45.100 -0.071 0.000 0.641 46 G HN 0.555 nan 8.290 nan 0.000 0.533 47 E N -0.343 119.845 120.200 -0.020 0.000 2.231 47 E HA 0.713 5.063 4.350 0.000 0.000 0.277 47 E C -0.047 176.560 176.600 0.011 0.000 0.999 47 E CA -0.395 55.999 56.400 -0.010 0.000 0.827 47 E CB 1.566 31.257 29.700 -0.015 0.000 1.101 47 E HN 0.340 nan 8.360 nan 0.000 0.393 48 M N 2.192 121.800 119.600 0.014 0.000 2.325 48 M HA 0.087 4.567 4.480 0.000 0.000 0.285 48 M C -1.860 174.449 176.300 0.015 0.000 1.119 48 M CA -0.161 55.156 55.300 0.029 0.000 0.959 48 M CB 1.401 34.022 32.600 0.035 0.000 1.737 48 M HN 0.514 nan 8.290 nan 0.000 0.486 49 D N 0.128 120.539 120.400 0.018 0.000 2.430 49 D HA 0.231 4.871 4.640 0.000 0.000 0.289 49 D C -0.835 175.450 176.300 -0.025 0.000 1.215 49 D CA -0.062 53.938 54.000 0.000 0.000 0.838 49 D CB 0.645 41.451 40.800 0.010 0.000 1.290 49 D HN 0.303 nan 8.370 nan 0.000 0.521 50 S N -0.625 115.057 115.700 -0.030 0.000 2.568 50 S HA 0.806 5.276 4.470 0.000 0.000 0.293 50 S C -0.865 173.576 174.600 -0.266 0.000 1.089 50 S CA -0.625 57.483 58.200 -0.154 0.000 0.945 50 S CB 2.097 65.258 63.200 -0.065 0.000 1.077 50 S HN 0.114 nan 8.310 nan 0.000 0.485 51 T N 2.623 116.858 114.554 -0.532 0.000 3.031 51 T HA 0.500 4.850 4.350 0.000 0.000 0.305 51 T C -1.656 172.678 174.700 -0.610 0.000 0.985 51 T CA -0.378 61.475 62.100 -0.413 0.000 1.008 51 T CB 0.283 69.026 68.868 -0.208 0.000 1.005 51 T HN 0.451 nan 8.240 nan 0.000 0.444 52 Y N 1.086 121.382 120.300 -0.007 0.000 2.429 52 Y HA 0.574 5.124 4.550 0.000 0.000 0.342 52 Y C 0.460 176.337 175.900 -0.040 0.000 1.004 52 Y CA -1.287 56.802 58.100 -0.019 0.000 1.075 52 Y CB 1.525 39.977 38.460 -0.014 0.000 1.214 52 Y HN 0.558 nan 8.280 nan 0.000 0.455 53 E N 2.039 122.300 120.200 0.103 0.000 2.129 53 E HA 0.490 4.840 4.350 0.000 0.000 0.268 53 E C -1.588 175.027 176.600 0.025 0.000 0.900 53 E CA -0.574 55.839 56.400 0.020 0.000 0.755 53 E CB 1.086 30.780 29.700 -0.010 0.000 1.117 53 E HN 0.549 nan 8.360 nan 0.000 0.410 54 V N 4.853 124.759 119.914 -0.012 0.000 2.192 54 V HA 0.138 4.258 4.120 0.000 0.000 0.264 54 V C 0.255 176.358 176.094 0.015 0.000 1.155 54 V CA -0.488 61.796 62.300 -0.026 0.000 1.005 54 V CB -0.211 31.556 31.823 -0.093 0.000 1.201 54 V HN 0.611 nan 8.190 nan 0.000 0.468 55 S N 2.267 118.000 115.700 0.054 0.000 2.654 55 S HA 0.764 5.234 4.470 0.000 0.000 0.283 55 S C 0.090 174.829 174.600 0.231 0.000 1.180 55 S CA -0.288 57.989 58.200 0.127 0.000 1.021 55 S CB 1.973 65.205 63.200 0.054 0.000 1.018 55 S HN 0.795 nan 8.310 nan 0.000 0.532 56 S N 0.598 116.495 115.700 0.328 0.000 2.578 56 S HA 0.529 5.000 4.470 0.000 0.000 0.301 56 S C -0.022 174.687 174.600 0.181 0.000 1.091 56 S CA -0.847 57.544 58.200 0.318 0.000 1.032 56 S CB 1.281 64.720 63.200 0.398 0.000 1.064 56 S HN 0.588 nan 8.310 nan 0.000 0.508 57 K N 1.755 122.228 120.400 0.122 0.000 2.632 57 K HA 0.308 4.628 4.320 0.000 0.000 0.196 57 K C 1.419 178.057 176.600 0.062 0.000 1.023 57 K CA 1.005 57.337 56.287 0.075 0.000 1.098 57 K CB -0.988 31.541 32.500 0.048 0.000 0.862 57 K HN 1.013 nan 8.250 nan 0.000 0.504 58 G N -0.073 108.778 108.800 0.084 0.000 3.594 58 G HA2 -0.331 3.629 3.960 0.000 0.000 0.285 58 G HA3 -0.331 3.629 3.960 0.000 0.000 0.285 58 G C 0.115 175.039 174.900 0.041 0.000 1.551 58 G CA 0.008 45.148 45.100 0.067 0.000 1.061 58 G HN 0.236 nan 8.290 nan 0.000 0.624 96 Q N 2.855 122.782 119.800 0.212 0.000 3.891 96 Q HA 0.244 4.584 4.340 0.000 0.000 0.190 96 Q C -1.954 174.091 176.000 0.075 0.000 0.886 96 Q CA -0.149 55.722 55.803 0.113 0.000 0.747 96 Q CB 1.638 30.434 28.738 0.098 0.000 1.476 96 Q HN 0.572 nan 8.270 nan 0.000 0.452 97 V N 1.910 121.855 119.914 0.051 0.000 2.673 97 V HA 0.180 4.300 4.120 0.000 0.000 0.303 97 V C 0.442 176.569 176.094 0.055 0.000 1.046 97 V CA 0.174 62.494 62.300 0.034 0.000 1.126 97 V CB 1.141 32.958 31.823 -0.010 0.000 0.934 97 V HN 0.364 nan 8.190 nan 0.000 0.487 98 V N 3.548 123.510 119.914 0.080 0.000 2.709 98 V HA 0.366 4.486 4.120 0.000 0.000 0.308 98 V C 0.077 176.255 176.094 0.140 0.000 1.062 98 V CA -0.511 61.839 62.300 0.083 0.000 0.901 98 V CB 2.456 34.307 31.823 0.047 0.000 1.003 98 V HN 0.941 nan 8.190 nan 0.000 0.425 99 T N 5.205 119.846 114.554 0.146 0.000 2.743 99 T HA 0.298 4.648 4.350 0.000 0.000 0.293 99 T C 0.797 175.499 174.700 0.004 0.000 0.945 99 T CA -0.571 61.627 62.100 0.163 0.000 1.030 99 T CB 1.141 70.145 68.868 0.227 0.000 0.912 99 T HN 0.568 nan 8.240 nan 0.000 0.483 100 K N 2.049 122.387 120.400 -0.102 0.000 2.141 100 K HA 0.273 4.593 4.320 0.000 0.000 0.202 100 K C 0.182 176.709 176.600 -0.121 0.000 1.045 100 K CA 0.331 56.557 56.287 -0.101 0.000 0.971 100 K CB 0.167 32.602 32.500 -0.109 0.000 0.795 100 K HN 0.371 nan 8.250 nan 0.000 0.459 101 L N -0.546 120.552 121.223 -0.209 0.000 2.516 101 L HA 0.545 4.885 4.340 0.000 0.000 0.267 101 L C -0.566 176.165 176.870 -0.233 0.000 0.957 101 L CA 0.297 55.038 54.840 -0.167 0.000 0.860 101 L CB 1.894 43.876 42.059 -0.127 0.000 1.265 101 L HN 0.425 nan 8.230 nan 0.000 0.403 102 G N 2.781 111.516 108.800 -0.107 0.000 2.339 102 G HA2 0.070 4.030 3.960 0.000 0.000 0.275 102 G HA3 0.070 4.030 3.960 0.000 0.000 0.275 102 G C -1.740 173.206 174.900 0.077 0.000 1.323 102 G CA -0.502 44.584 45.100 -0.023 0.000 0.927 102 G HN 0.558 nan 8.290 nan 0.000 0.486 103 D N 0.912 121.404 120.400 0.153 0.000 2.402 103 D HA 0.401 5.041 4.640 0.000 0.000 0.235 103 D C 1.841 178.242 176.300 0.169 0.000 1.226 103 D CA 0.560 54.642 54.000 0.136 0.000 0.918 103 D CB 0.715 41.586 40.800 0.118 0.000 1.043 103 D HN 0.601 nan 8.370 nan 0.000 0.506 104 S N 2.180 117.961 115.700 0.135 0.000 2.603 104 S HA 0.013 4.484 4.470 0.000 0.000 0.229 104 S C 1.377 176.016 174.600 0.066 0.000 0.972 104 S CA 0.372 58.650 58.200 0.130 0.000 0.935 104 S CB 0.255 63.513 63.200 0.097 0.000 0.769 104 S HN 0.360 nan 8.310 nan 0.000 0.536 105 A N 0.691 123.541 122.820 0.050 0.000 2.431 105 A HA 0.314 4.634 4.320 0.000 0.000 0.239 105 A C 0.472 178.061 177.584 0.009 0.000 1.230 105 A CA -0.123 51.929 52.037 0.024 0.000 0.928 105 A CB -0.075 18.939 19.000 0.024 0.000 1.006 105 A HN 0.442 nan 8.150 nan 0.000 0.520 106 D N 1.430 121.837 120.400 0.012 0.000 2.382 106 D HA 0.119 4.759 4.640 0.000 0.000 0.259 106 D C -1.202 175.063 176.300 -0.058 0.000 1.224 106 D CA -1.622 52.372 54.000 -0.010 0.000 0.894 106 D CB 1.226 42.030 40.800 0.008 0.000 1.127 106 D HN 0.148 nan 8.370 nan 0.000 0.487 107 P HA -0.061 nan 4.420 nan 0.000 0.225 107 P C 0.900 178.130 177.300 -0.116 0.000 1.156 107 P CA 0.583 63.641 63.100 -0.070 0.000 0.787 107 P CB 0.452 32.127 31.700 -0.042 0.000 0.802 108 K N -0.088 120.229 120.400 -0.138 0.000 2.152 108 K HA -0.070 4.250 4.320 0.000 0.000 0.206 108 K C 2.029 178.414 176.600 -0.358 0.000 1.048 108 K CA 0.952 57.097 56.287 -0.238 0.000 0.933 108 K CB -0.866 31.484 32.500 -0.251 0.000 0.721 108 K HN -0.043 nan 8.250 nan 0.000 0.447 109 V N 1.242 120.959 119.914 -0.328 0.000 2.214 109 V HA -0.204 3.916 4.120 0.000 0.000 0.244 109 V C -1.124 174.735 176.094 -0.392 0.000 1.045 109 V CA 1.831 63.863 62.300 -0.446 0.000 0.993 109 V CB -1.119 30.381 31.823 -0.537 0.000 0.633 109 V HN 0.183 nan 8.190 nan 0.000 0.449 110 P HA -0.104 nan 4.420 nan 0.000 0.224 110 P C 1.639 178.843 177.300 -0.160 0.000 1.142 110 P CA 0.990 63.971 63.100 -0.199 0.000 0.778 110 P CB -0.076 31.555 31.700 -0.116 0.000 0.764 111 V N -0.842 118.958 119.914 -0.189 0.000 2.302 111 V HA -0.173 3.947 4.120 0.000 0.000 0.243 111 V C 2.398 178.384 176.094 -0.179 0.000 1.036 111 V CA 1.547 63.757 62.300 -0.150 0.000 1.020 111 V CB -0.973 30.765 31.823 -0.142 0.000 0.657 111 V HN -0.052 nan 8.190 nan 0.000 0.453 112 V N -0.780 118.952 119.914 -0.302 0.000 2.324 112 V HA -0.350 3.770 4.120 0.000 0.000 0.250 112 V C 2.536 178.536 176.094 -0.157 0.000 1.060 112 V CA 2.391 64.510 62.300 -0.302 0.000 1.042 112 V CB -0.906 30.607 31.823 -0.516 0.000 0.650 112 V HN 0.645 nan 8.190 nan 0.000 0.450 113 C N -0.711 118.484 119.300 -0.175 0.000 2.436 113 C HA -0.110 4.350 4.460 0.000 0.000 0.277 113 C C 2.761 177.692 174.990 -0.099 0.000 1.241 113 C CA 1.062 60.009 59.018 -0.118 0.000 1.721 113 C CB -0.805 26.844 27.740 -0.152 0.000 2.043 113 C HN 0.444 nan 8.230 nan 0.000 0.472 114 V N 0.598 120.463 119.914 -0.081 0.000 2.667 114 V HA -0.170 3.951 4.120 0.000 0.000 0.252 114 V C 2.546 178.664 176.094 0.040 0.000 1.065 114 V CA 1.539 63.830 62.300 -0.016 0.000 1.083 114 V CB -0.677 31.220 31.823 0.123 0.000 0.692 114 V HN 0.527 nan 8.190 nan 0.000 0.468 115 Q N 0.103 119.905 119.800 0.004 0.000 1.975 115 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 115 Q C 2.251 178.272 176.000 0.035 0.000 0.990 115 Q CA 2.048 57.858 55.803 0.012 0.000 0.845 115 Q CB -0.639 28.079 28.738 -0.033 0.000 0.913 115 Q HN 0.561 nan 8.270 nan 0.000 0.420 116 I N 0.793 121.385 120.570 0.037 0.000 2.194 116 I HA -0.322 3.848 4.170 0.000 0.000 0.246 116 I C 2.283 178.515 176.117 0.192 0.000 1.093 116 I CA 1.263 62.632 61.300 0.116 0.000 1.355 116 I CB -0.468 37.608 38.000 0.126 0.000 1.046 116 I HN 0.115 nan 8.210 nan 0.000 0.413 117 A N 0.072 122.922 122.820 0.051 0.000 1.972 117 A HA -0.189 4.131 4.320 0.000 0.000 0.219 117 A C 2.251 179.868 177.584 0.057 0.000 1.169 117 A CA 1.507 53.519 52.037 -0.040 0.000 0.635 117 A CB -0.337 18.274 19.000 -0.649 0.000 0.810 117 A HN 0.345 nan 8.150 nan 0.000 0.446 118 E N -0.527 119.754 120.200 0.135 0.000 2.046 118 E HA -0.117 4.233 4.350 0.000 0.000 0.190 118 E C 1.973 178.622 176.600 0.082 0.000 0.982 118 E CA 0.843 57.327 56.400 0.139 0.000 0.800 118 E CB -0.690 29.083 29.700 0.122 0.000 0.756 118 E HN 0.456 nan 8.360 nan 0.000 0.449 119 L N 0.628 121.887 121.223 0.059 0.000 2.064 119 L HA -0.258 4.082 4.340 0.000 0.000 0.216 119 L C 1.835 178.664 176.870 -0.069 0.000 1.077 119 L CA 1.741 56.566 54.840 -0.026 0.000 0.766 119 L CB -0.665 41.356 42.059 -0.062 0.000 0.890 119 L HN 0.102 nan 8.230 nan 0.000 0.435 120 Y N -1.221 119.115 120.300 0.060 0.000 2.716 120 Y HA -0.121 4.429 4.550 0.000 0.000 0.230 120 Y C 2.607 178.552 175.900 0.075 0.000 0.969 120 Y CA 1.136 59.306 58.100 0.117 0.000 0.989 120 Y CB -0.757 37.859 38.460 0.260 0.000 1.059 120 Y HN -0.093 nan 8.280 nan 0.000 0.474 121 R N 0.474 121.100 120.500 0.209 0.000 2.405 121 R HA -0.276 4.064 4.340 0.000 0.000 0.255 121 R C 0.241 176.560 176.300 0.031 0.000 1.056 121 R CA 2.443 58.549 56.100 0.009 0.000 0.949 121 R CB -0.529 29.641 30.300 -0.216 0.000 0.909 121 R HN 0.513 nan 8.270 nan 0.000 0.466 122 R N -1.468 119.048 120.500 0.026 0.000 2.718 122 R HA 0.255 4.595 4.340 0.000 0.000 0.307 122 R C -0.018 176.280 176.300 -0.004 0.000 1.244 122 R CA -0.174 55.929 56.100 0.006 0.000 1.348 122 R CB 1.224 31.517 30.300 -0.012 0.000 1.304 122 R HN -0.027 nan 8.270 nan 0.000 0.663 123 V N -0.213 119.695 119.914 -0.010 0.000 4.480 123 V HA 0.070 4.190 4.120 0.000 0.000 0.385 123 V C 0.356 176.412 176.094 -0.063 0.000 1.851 123 V CA 0.163 62.440 62.300 -0.038 0.000 1.759 123 V CB 0.522 32.312 31.823 -0.053 0.000 1.048 123 V HN 0.389 nan 8.190 nan 0.000 0.373 124 I N -0.356 120.179 120.570 -0.059 0.000 4.607 124 I HA 0.285 4.456 4.170 0.000 0.000 0.324 124 I C -0.147 175.957 176.117 -0.021 0.000 1.279 124 I CA 0.419 61.658 61.300 -0.101 0.000 1.286 124 I CB 1.169 38.992 38.000 -0.294 0.000 1.265 124 I HN 0.097 nan 8.210 nan 0.000 0.446 125 L N 3.685 124.937 121.223 0.049 0.000 2.255 125 L HA 0.399 4.739 4.340 0.000 0.000 0.289 125 L C -1.910 174.986 176.870 0.043 0.000 1.046 125 L CA -1.015 53.872 54.840 0.078 0.000 0.816 125 L CB -0.444 41.712 42.059 0.160 0.000 1.197 125 L HN 0.048 nan 8.230 nan 0.000 0.427 139 F N 1.068 121.050 119.950 0.054 0.000 2.615 139 F HA 0.780 5.307 4.527 0.000 0.000 0.312 139 F C -1.764 174.049 175.800 0.022 0.000 1.119 139 F CA -0.087 57.946 58.000 0.055 0.000 0.979 139 F CB 2.307 41.368 39.000 0.101 0.000 1.266 139 F HN 0.089 nan 8.300 nan 0.000 0.444 140 S N 6.993 122.122 115.700 -0.951 0.000 2.626 140 S HA 0.663 5.133 4.470 0.000 0.000 0.275 140 S C -2.495 171.634 174.600 -0.785 0.000 1.175 140 S CA -0.567 57.265 58.200 -0.613 0.000 0.982 140 S CB 1.118 64.149 63.200 -0.282 0.000 1.093 140 S HN 0.936 nan 8.310 nan 0.000 0.472 141 L N 4.523 125.406 121.223 -0.567 0.000 2.341 141 L HA 0.895 5.235 4.340 0.000 0.000 0.267 141 L C -1.995 174.738 176.870 -0.230 0.000 1.009 141 L CA -0.667 53.917 54.840 -0.427 0.000 0.819 141 L CB 1.679 43.514 42.059 -0.374 0.000 1.323 141 L HN 0.684 nan 8.230 nan 0.000 0.425 142 L N 4.700 125.809 121.223 -0.190 0.000 2.381 142 L HA 0.604 4.944 4.340 0.000 0.000 0.274 142 L C -0.781 176.053 176.870 -0.061 0.000 0.988 142 L CA 0.077 54.852 54.840 -0.108 0.000 0.824 142 L CB 1.742 43.730 42.059 -0.119 0.000 1.263 142 L HN 0.510 nan 8.230 nan 0.000 0.410 143 I N 1.641 122.215 120.570 0.006 0.000 2.474 143 I HA 0.545 4.715 4.170 0.000 0.000 0.294 143 I C -0.250 175.905 176.117 0.064 0.000 1.005 143 I CA -0.384 60.951 61.300 0.058 0.000 1.113 143 I CB 1.983 40.057 38.000 0.123 0.000 1.289 143 I HN 0.442 nan 8.210 nan 0.000 0.436 144 S N 7.371 123.109 115.700 0.064 0.000 2.561 144 S HA 0.795 5.265 4.470 0.000 0.000 0.303 144 S C -0.498 174.159 174.600 0.094 0.000 1.110 144 S CA -0.757 57.471 58.200 0.046 0.000 1.034 144 S CB 1.452 64.663 63.200 0.019 0.000 1.010 144 S HN 0.636 nan 8.310 nan 0.000 0.482 145 M N 0.267 119.936 119.600 0.113 0.000 2.622 145 M HA 0.618 5.098 4.480 0.000 0.000 0.276 145 M C -0.663 175.712 176.300 0.124 0.000 1.265 145 M CA -0.831 54.557 55.300 0.147 0.000 0.850 145 M CB 1.737 34.479 32.600 0.237 0.000 1.720 145 M HN 0.346 nan 8.290 nan 0.000 0.465 146 S N 1.109 116.865 115.700 0.093 0.000 2.488 146 S HA 0.191 4.661 4.470 0.000 0.000 0.278 146 S C 1.118 175.772 174.600 0.090 0.000 1.259 146 S CA 0.144 58.377 58.200 0.056 0.000 1.061 146 S CB 0.434 63.631 63.200 -0.005 0.000 0.910 146 S HN 0.801 nan 8.310 nan 0.000 0.491 147 S N 4.976 120.751 115.700 0.125 0.000 2.428 147 S HA -0.032 4.439 4.470 0.000 0.000 0.230 147 S C 1.417 176.093 174.600 0.126 0.000 1.014 147 S CA 0.462 58.790 58.200 0.214 0.000 0.957 147 S CB -0.304 63.013 63.200 0.194 0.000 0.784 147 S HN 0.790 nan 8.310 nan 0.000 0.499 148 K N 0.937 121.349 120.400 0.020 0.000 2.520 148 K HA 0.035 4.355 4.320 0.000 0.000 0.197 148 K C 1.440 177.927 176.600 -0.189 0.000 1.044 148 K CA 1.048 57.307 56.287 -0.047 0.000 0.938 148 K CB -0.566 31.905 32.500 -0.048 0.000 0.767 148 K HN 0.520 nan 8.250 nan 0.000 0.481 149 I N -0.642 119.675 120.570 -0.423 0.000 2.614 149 I HA -0.169 4.001 4.170 0.000 0.000 0.258 149 I C 0.444 176.012 176.117 -0.915 0.000 1.189 149 I CA 0.792 61.553 61.300 -0.898 0.000 1.462 149 I CB -0.013 37.143 38.000 -1.407 0.000 1.092 149 I HN 0.151 nan 8.210 nan 0.000 0.442 162 D N -2.580 117.958 120.400 0.229 0.000 2.439 162 D HA -0.237 4.403 4.640 0.000 0.000 0.172 162 D C -0.133 176.376 176.300 0.348 0.000 1.026 162 D CA 1.997 56.195 54.000 0.329 0.000 1.043 162 D CB -1.234 39.720 40.800 0.256 0.000 1.098 162 D HN 0.472 nan 8.370 nan 0.000 0.467 163 F N -0.850 119.188 119.950 0.147 0.000 2.619 163 F HA 0.406 4.933 4.527 0.000 0.000 0.281 163 F C 2.089 177.970 175.800 0.135 0.000 1.065 163 F CA 0.920 58.990 58.000 0.117 0.000 1.304 163 F CB -0.130 38.910 39.000 0.067 0.000 1.059 163 F HN -0.015 nan 8.300 nan 0.000 0.648 164 G N 1.101 110.101 108.800 0.334 0.000 2.469 164 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 164 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 164 G C 1.552 176.534 174.900 0.136 0.000 1.136 164 G CA 1.259 46.481 45.100 0.203 0.000 0.759 164 G HN 0.251 nan 8.290 nan 0.000 0.562 165 K N -0.137 120.361 120.400 0.163 0.000 1.973 165 K HA 0.069 4.389 4.320 0.000 0.000 0.210 165 K C 2.377 179.138 176.600 0.269 0.000 1.045 165 K CA 0.939 57.325 56.287 0.166 0.000 0.937 165 K CB -0.730 31.846 32.500 0.127 0.000 0.721 165 K HN 0.218 nan 8.250 nan 0.000 0.438 166 L N 0.266 121.713 121.223 0.373 0.000 2.137 166 L HA -0.196 4.144 4.340 0.000 0.000 0.213 166 L C 1.909 178.803 176.870 0.040 0.000 1.085 166 L CA 1.412 56.398 54.840 0.243 0.000 0.760 166 L CB -0.279 41.776 42.059 -0.007 0.000 0.893 166 L HN 0.055 nan 8.230 nan 0.000 0.434 167 V N -1.116 118.758 119.914 -0.067 0.000 2.453 167 V HA -0.260 3.860 4.120 0.000 0.000 0.247 167 V C 2.147 178.274 176.094 0.055 0.000 1.048 167 V CA 1.855 64.108 62.300 -0.079 0.000 1.049 167 V CB -0.426 31.315 31.823 -0.137 0.000 0.672 167 V HN 0.542 nan 8.190 nan 0.000 0.457 168 F N 0.262 120.203 119.950 -0.014 0.000 2.102 168 F HA -0.171 4.356 4.527 0.000 0.000 0.298 168 F C 2.244 178.057 175.800 0.021 0.000 1.105 168 F CA 1.975 59.980 58.000 0.008 0.000 1.239 168 F CB -0.316 38.691 39.000 0.012 0.000 0.991 168 F HN -0.043 nan 8.300 nan 0.000 0.474 169 V N 0.072 120.105 119.914 0.197 0.000 2.332 169 V HA -0.312 3.808 4.120 0.000 0.000 0.248 169 V C 2.326 178.431 176.094 0.019 0.000 1.055 169 V CA 1.619 63.989 62.300 0.118 0.000 1.038 169 V CB -0.723 31.227 31.823 0.211 0.000 0.651 169 V HN 0.264 nan 8.190 nan 0.000 0.450 170 L N -0.393 120.834 121.223 0.007 0.000 2.141 170 L HA -0.085 4.255 4.340 0.000 0.000 0.209 170 L C 2.297 179.097 176.870 -0.118 0.000 1.094 170 L CA 1.715 56.529 54.840 -0.044 0.000 0.763 170 L CB -0.901 41.130 42.059 -0.048 0.000 0.908 170 L HN 0.281 nan 8.230 nan 0.000 0.437 171 K N -1.496 118.810 120.400 -0.156 0.000 2.167 171 K HA -0.115 4.205 4.320 0.000 0.000 0.203 171 K C 2.250 178.679 176.600 -0.284 0.000 1.052 171 K CA 0.947 57.100 56.287 -0.224 0.000 0.956 171 K CB -0.083 32.282 32.500 -0.226 0.000 0.735 171 K HN 0.316 nan 8.250 nan 0.000 0.451 172 C N 0.789 119.931 119.300 -0.262 0.000 2.413 172 C HA -0.080 4.380 4.460 0.000 0.000 0.277 172 C C 2.408 177.351 174.990 -0.079 0.000 1.265 172 C CA 0.573 59.526 59.018 -0.110 0.000 1.752 172 C CB -0.664 27.045 27.740 -0.052 0.000 1.998 172 C HN 0.475 nan 8.230 nan 0.000 0.489 173 I N 0.284 120.792 120.570 -0.103 0.000 2.315 173 I HA -0.182 3.989 4.170 0.000 0.000 0.248 173 I C 2.451 178.431 176.117 -0.227 0.000 1.117 173 I CA 1.470 62.708 61.300 -0.103 0.000 1.404 173 I CB -0.424 37.544 38.000 -0.053 0.000 1.071 173 I HN 0.335 nan 8.210 nan 0.000 0.419 174 K N 0.430 120.655 120.400 -0.292 0.000 2.288 174 K HA -0.122 4.198 4.320 0.000 0.000 0.201 174 K C 0.919 177.167 176.600 -0.588 0.000 1.048 174 K CA 0.854 56.914 56.287 -0.379 0.000 0.956 174 K CB -0.009 32.305 32.500 -0.310 0.000 0.746 174 K HN 0.216 nan 8.250 nan 0.000 0.461 175 D N 0.553 120.563 120.400 -0.650 0.000 2.363 175 D HA -0.065 4.575 4.640 0.000 0.000 0.226 175 D C 1.142 176.871 176.300 -0.950 0.000 1.020 175 D CA 0.747 54.150 54.000 -0.995 0.000 0.892 175 D CB 0.197 40.115 40.800 -1.470 0.000 0.900 175 D HN 0.371 nan 8.370 nan 0.000 0.531 176 M N -2.809 116.448 119.600 -0.572 0.000 2.504 176 M HA 0.209 4.689 4.480 0.000 0.000 0.370 176 M C -0.482 175.801 176.300 -0.028 0.000 1.110 176 M CA -0.485 54.719 55.300 -0.161 0.000 0.938 176 M CB 0.285 32.932 32.600 0.079 0.000 1.460 176 M HN -0.177 nan 8.290 nan 0.000 0.535 177 Y N 0.347 120.534 120.300 -0.187 0.000 4.236 177 Y HA -0.237 4.313 4.550 0.000 0.000 0.220 177 Y C 0.931 176.604 175.900 -0.379 0.000 1.115 177 Y CA 0.815 58.767 58.100 -0.246 0.000 1.811 177 Y CB -2.766 35.581 38.460 -0.189 0.000 1.581 177 Y HN 0.878 nan 8.280 nan 0.000 0.643 178 A N 0.000 122.690 122.820 -0.217 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 51.962 52.037 -0.126 0.000 0.836 178 A CB 0.000 18.762 19.000 -0.396 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486