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 1am7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVEINNQRKA FLDMLAXSEG TDNGRQKTRN HGYDVIVGGE LFTDYSDHPR DATA SEQUENCE KLVTLNPKLK STGAGRYQLL SRXXDAYRKQ LGLKDFSPKS QDAVALQQIK DATA SEQUENCE ERGALPMIDR GDIRQAIDRC SNIXASLPGA GYGQFEHKAD SLIAKFKEAG DATA SEQUENCE GTVR 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N 1.336 121.250 119.914 0.000 0.000 2.614 2 V HA 0.155 4.275 4.120 -0.000 0.000 0.291 2 V C 0.600 176.689 176.094 -0.008 0.000 1.049 2 V CA -0.207 62.087 62.300 -0.009 0.000 1.038 2 V CB 1.056 32.866 31.823 -0.023 0.000 0.980 2 V HN 0.817 nan 8.190 nan 0.000 0.481 3 E N 3.905 124.100 120.200 -0.008 0.000 2.354 3 E HA 0.333 4.682 4.350 -0.000 0.000 0.269 3 E C -0.769 175.828 176.600 -0.005 0.000 1.036 3 E CA -0.449 55.948 56.400 -0.006 0.000 0.876 3 E CB 0.771 30.467 29.700 -0.006 0.000 1.009 3 E HN 0.561 nan 8.360 nan 0.000 0.416 4 I N 3.962 124.532 120.570 -0.001 0.000 2.385 4 I HA 0.245 4.415 4.170 -0.000 0.000 0.294 4 I C -0.054 176.065 176.117 0.004 0.000 0.988 4 I CA -0.682 60.621 61.300 0.005 0.000 1.265 4 I CB 1.150 39.156 38.000 0.010 0.000 1.388 4 I HN 0.584 nan 8.210 nan 0.000 0.480 5 N N 2.961 121.667 118.700 0.009 0.000 2.831 5 N HA 0.194 4.934 4.740 -0.000 0.000 0.276 5 N C 0.036 175.552 175.510 0.011 0.000 1.416 5 N CA -0.918 52.137 53.050 0.007 0.000 0.799 5 N CB 0.344 38.835 38.487 0.007 0.000 1.554 5 N HN 0.442 nan 8.380 nan 0.000 0.541 6 N N -0.911 117.790 118.700 0.001 0.000 2.149 6 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 6 N C 1.030 176.536 175.510 -0.007 0.000 1.019 6 N CA 1.676 54.717 53.050 -0.015 0.000 0.857 6 N CB 0.077 38.547 38.487 -0.027 0.000 0.997 6 N HN 0.493 nan 8.380 nan 0.000 0.426 7 Q N 0.213 120.040 119.800 0.045 0.000 2.046 7 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 7 Q C 2.137 178.268 176.000 0.219 0.000 0.975 7 Q CA 1.199 57.090 55.803 0.148 0.000 0.836 7 Q CB -0.237 28.604 28.738 0.170 0.000 0.896 7 Q HN 0.517 nan 8.270 nan 0.000 0.428 8 R N 0.594 121.169 120.500 0.125 0.000 2.092 8 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 8 R C 2.352 178.744 176.300 0.155 0.000 1.119 8 R CA 1.089 57.264 56.100 0.125 0.000 0.970 8 R CB -0.147 30.177 30.300 0.040 0.000 0.864 8 R HN 0.134 nan 8.270 nan 0.000 0.440 9 K N 0.764 121.216 120.400 0.087 0.000 2.057 9 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 9 K C 2.078 178.715 176.600 0.062 0.000 1.050 9 K CA 1.317 57.642 56.287 0.064 0.000 0.935 9 K CB -0.075 32.436 32.500 0.018 0.000 0.715 9 K HN 0.153 nan 8.250 nan 0.000 0.439 10 A N 0.491 123.316 122.820 0.009 0.000 1.972 10 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 10 A C 1.952 179.627 177.584 0.152 0.000 1.169 10 A CA 1.195 53.157 52.037 -0.124 0.000 0.635 10 A CB -0.716 17.920 19.000 -0.608 0.000 0.810 10 A HN 0.476 nan 8.150 nan 0.000 0.446 11 F N 0.375 120.483 119.950 0.263 0.000 2.146 11 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 11 F C 1.955 177.829 175.800 0.123 0.000 1.096 11 F CA 1.524 59.702 58.000 0.298 0.000 1.275 11 F CB -0.151 38.965 39.000 0.193 0.000 1.008 11 F HN 0.127 nan 8.300 nan 0.000 0.480 12 L N -0.308 121.039 121.223 0.207 0.000 2.083 12 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 12 L C 2.014 178.967 176.870 0.137 0.000 1.083 12 L CA 1.323 56.222 54.840 0.097 0.000 0.752 12 L CB -0.776 41.333 42.059 0.083 0.000 0.899 12 L HN 0.087 nan 8.230 nan 0.000 0.433 13 D N -0.367 120.078 120.400 0.075 0.000 2.117 13 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 13 D C 2.134 178.427 176.300 -0.012 0.000 0.982 13 D CA 1.113 55.127 54.000 0.023 0.000 0.828 13 D CB -0.118 40.672 40.800 -0.017 0.000 0.967 13 D HN 0.257 nan 8.370 nan 0.000 0.464 14 M N 0.148 119.727 119.600 -0.036 0.000 2.080 14 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 14 M C 1.999 178.217 176.300 -0.137 0.000 1.068 14 M CA 1.198 56.448 55.300 -0.083 0.000 1.109 14 M CB -0.038 32.503 32.600 -0.097 0.000 1.342 14 M HN 0.034 nan 8.290 nan 0.000 0.405 15 L N 1.232 122.344 121.223 -0.184 0.000 2.017 15 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 15 L C 1.588 178.476 176.870 0.030 0.000 1.073 15 L CA 1.650 56.424 54.840 -0.110 0.000 0.745 15 L CB -1.192 40.807 42.059 -0.100 0.000 0.894 15 L HN 0.340 nan 8.230 nan 0.000 0.432 19 E N 1.396 121.593 120.200 -0.005 0.000 2.478 19 E HA 0.165 4.515 4.350 -0.000 0.000 0.198 19 E C 1.363 177.961 176.600 -0.003 0.000 1.046 19 E CA 0.929 57.336 56.400 0.012 0.000 0.870 19 E CB -0.155 29.566 29.700 0.036 0.000 0.818 19 E HN 0.856 nan 8.360 nan 0.000 0.527 20 G N 1.430 110.218 108.800 -0.020 0.000 2.148 20 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 20 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 20 G C 1.143 176.020 174.900 -0.039 0.000 0.981 20 G CA 1.102 46.188 45.100 -0.024 0.000 0.670 20 G HN 0.428 nan 8.290 nan 0.000 0.528 21 T N -3.982 110.533 114.554 -0.065 0.000 3.031 21 T HA 0.288 4.638 4.350 -0.000 0.000 0.254 21 T C 0.774 175.406 174.700 -0.113 0.000 1.060 21 T CA 1.360 63.402 62.100 -0.097 0.000 1.135 21 T CB 0.496 69.273 68.868 -0.153 0.000 0.896 21 T HN 0.217 nan 8.240 nan 0.000 0.472 22 D N 2.107 122.442 120.400 -0.109 0.000 2.443 22 D HA 0.267 4.907 4.640 -0.000 0.000 0.281 22 D C -0.262 176.005 176.300 -0.055 0.000 1.210 22 D CA -0.586 53.361 54.000 -0.088 0.000 0.875 22 D CB -0.012 40.722 40.800 -0.110 0.000 1.125 22 D HN 0.411 nan 8.370 nan 0.000 0.503 23 N N 1.157 119.829 118.700 -0.046 0.000 2.240 23 N HA 0.200 4.940 4.740 -0.000 0.000 0.240 23 N C 1.254 176.747 175.510 -0.029 0.000 1.277 23 N CA 0.069 53.098 53.050 -0.035 0.000 0.873 23 N CB 0.464 38.931 38.487 -0.033 0.000 1.222 23 N HN 0.279 nan 8.380 nan 0.000 0.507 24 G N 0.568 109.350 108.800 -0.030 0.000 2.196 24 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.268 24 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.268 24 G C 1.041 175.924 174.900 -0.028 0.000 0.975 24 G CA 0.950 46.033 45.100 -0.027 0.000 0.648 24 G HN 0.508 nan 8.290 nan 0.000 0.538 25 R N -0.860 119.623 120.500 -0.029 0.000 2.125 25 R HA 0.201 4.541 4.340 -0.000 0.000 0.195 25 R C 1.263 177.546 176.300 -0.029 0.000 1.138 25 R CA 0.327 56.413 56.100 -0.025 0.000 1.123 25 R CB -0.198 30.090 30.300 -0.019 0.000 1.049 25 R HN 0.371 nan 8.270 nan 0.000 0.503 26 Q N 3.100 122.881 119.800 -0.032 0.000 2.286 26 Q HA -0.022 4.318 4.340 -0.000 0.000 0.290 26 Q C -0.529 175.443 176.000 -0.046 0.000 1.049 26 Q CA 0.682 56.464 55.803 -0.035 0.000 0.923 26 Q CB 0.690 29.406 28.738 -0.037 0.000 1.183 26 Q HN -0.061 nan 8.270 nan 0.000 0.383 27 K N 2.354 122.728 120.400 -0.043 0.000 2.382 27 K HA 0.281 4.601 4.320 -0.000 0.000 0.275 27 K C -0.872 175.686 176.600 -0.069 0.000 1.009 27 K CA 0.314 56.570 56.287 -0.052 0.000 0.970 27 K CB 0.480 32.956 32.500 -0.041 0.000 0.934 27 K HN 0.767 nan 8.250 nan 0.000 0.479 28 T N 2.446 116.948 114.554 -0.087 0.000 2.977 28 T HA 0.293 4.643 4.350 -0.000 0.000 0.345 28 T C -0.387 174.239 174.700 -0.122 0.000 1.562 28 T CA -0.743 61.291 62.100 -0.110 0.000 1.090 28 T CB 1.048 69.841 68.868 -0.125 0.000 1.383 28 T HN 0.770 nan 8.240 nan 0.000 0.484 29 R N 1.987 122.418 120.500 -0.115 0.000 2.397 29 R HA 0.347 4.687 4.340 -0.000 0.000 0.241 29 R C 0.751 176.981 176.300 -0.115 0.000 0.914 29 R CA 0.019 56.058 56.100 -0.103 0.000 1.071 29 R CB 0.273 30.535 30.300 -0.063 0.000 1.116 29 R HN 0.593 nan 8.270 nan 0.000 0.524 30 N N 0.295 118.923 118.700 -0.121 0.000 2.635 30 N HA -0.014 4.726 4.740 -0.000 0.000 0.252 30 N C -0.911 174.631 175.510 0.054 0.000 1.589 30 N CA -0.139 52.886 53.050 -0.041 0.000 0.828 30 N CB 0.240 38.787 38.487 0.101 0.000 1.403 30 N HN 0.196 nan 8.380 nan 0.000 0.518 31 H N -0.179 118.892 119.070 0.003 0.000 2.741 31 H HA -0.203 4.353 4.556 -0.000 0.000 0.305 31 H C 1.295 176.471 175.328 -0.253 0.000 1.169 31 H CA 1.615 57.611 56.048 -0.087 0.000 1.144 31 H CB -1.464 28.273 29.762 -0.041 0.000 1.397 31 H HN 0.832 nan 8.280 nan 0.000 0.409 32 G N -1.153 107.556 108.800 -0.152 0.000 2.199 32 G HA2 -0.425 3.534 3.960 -0.000 0.000 0.254 32 G HA3 -0.425 3.534 3.960 -0.000 0.000 0.254 32 G C 0.723 175.486 174.900 -0.229 0.000 0.982 32 G CA 0.516 45.486 45.100 -0.216 0.000 0.632 32 G HN 0.508 nan 8.290 nan 0.000 0.529 33 Y N 1.810 122.044 120.300 -0.110 0.000 2.574 33 Y HA 0.102 4.652 4.550 -0.000 0.000 0.294 33 Y C 2.188 178.021 175.900 -0.111 0.000 1.142 33 Y CA 1.550 59.598 58.100 -0.087 0.000 1.314 33 Y CB 0.170 38.610 38.460 -0.033 0.000 0.991 33 Y HN 0.514 nan 8.280 nan 0.000 0.555 34 D N -1.915 118.378 120.400 -0.178 0.000 2.440 34 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 34 D C -0.245 175.755 176.300 -0.499 0.000 1.150 34 D CA 0.164 53.652 54.000 -0.853 0.000 0.832 34 D CB -0.574 39.839 40.800 -0.645 0.000 0.992 34 D HN -0.048 nan 8.370 nan 0.000 0.502 35 V N 1.509 121.362 119.914 -0.102 0.000 2.465 35 V HA 0.294 4.414 4.120 -0.000 0.000 0.279 35 V C 0.602 176.801 176.094 0.176 0.000 1.045 35 V CA -0.605 61.707 62.300 0.021 0.000 0.938 35 V CB 1.405 33.213 31.823 -0.024 0.000 0.986 35 V HN 0.081 nan 8.190 nan 0.000 0.467 36 I N 4.131 124.799 120.570 0.164 0.000 2.498 36 I HA 0.328 4.498 4.170 -0.000 0.000 0.301 36 I C 0.252 176.418 176.117 0.082 0.000 0.984 36 I CA -0.805 60.581 61.300 0.142 0.000 1.204 36 I CB 1.907 39.983 38.000 0.126 0.000 1.362 36 I HN 0.389 nan 8.210 nan 0.000 0.471 37 V N 6.526 126.485 119.914 0.074 0.000 2.681 37 V HA 0.140 4.260 4.120 -0.000 0.000 0.306 37 V C 1.120 177.241 176.094 0.046 0.000 1.077 37 V CA 1.951 64.287 62.300 0.060 0.000 1.224 37 V CB 0.090 31.952 31.823 0.066 0.000 0.879 37 V HN 1.119 nan 8.190 nan 0.000 0.494 38 G N 3.792 112.614 108.800 0.036 0.000 2.284 38 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 38 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 38 G C 1.453 176.365 174.900 0.021 0.000 1.009 38 G CA 0.605 45.722 45.100 0.027 0.000 0.625 38 G HN 2.424 nan 8.290 nan 0.000 0.501 39 G N -0.249 108.564 108.800 0.023 0.000 2.211 39 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.201 39 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.201 39 G C 0.056 174.963 174.900 0.012 0.000 0.997 39 G CA 1.203 46.310 45.100 0.012 0.000 0.652 39 G HN 1.164 nan 8.290 nan 0.000 0.500 40 E N 0.262 120.477 120.200 0.026 0.000 2.374 40 E HA 0.626 4.976 4.350 -0.000 0.000 0.260 40 E C 0.051 176.674 176.600 0.038 0.000 1.101 40 E CA -0.535 55.882 56.400 0.028 0.000 0.907 40 E CB 0.461 30.183 29.700 0.038 0.000 1.014 40 E HN 0.326 nan 8.360 nan 0.000 0.427 41 L N 3.343 124.578 121.223 0.019 0.000 2.334 41 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 41 L C -0.330 176.561 176.870 0.035 0.000 1.013 41 L CA -1.048 53.777 54.840 -0.026 0.000 0.816 41 L CB 0.955 42.960 42.059 -0.090 0.000 1.278 41 L HN 0.518 nan 8.230 nan 0.000 0.431 42 F N -1.393 118.502 119.950 -0.092 0.000 2.594 42 F HA 0.740 5.267 4.527 -0.000 0.000 0.335 42 F C 0.653 176.333 175.800 -0.201 0.000 1.058 42 F CA -0.511 57.410 58.000 -0.131 0.000 0.981 42 F CB 1.360 40.274 39.000 -0.144 0.000 1.289 42 F HN 0.464 nan 8.300 nan 0.000 0.490 43 T N -3.931 110.623 114.554 0.000 0.000 2.969 43 T HA 0.172 4.521 4.350 -0.000 0.000 0.258 43 T C -0.412 174.238 174.700 -0.082 0.000 0.962 43 T CA 0.123 62.145 62.100 -0.129 0.000 0.903 43 T CB -0.276 68.577 68.868 -0.024 0.000 1.177 43 T HN 0.586 nan 8.240 nan 0.000 0.511 44 D N 0.693 121.125 120.400 0.053 0.000 2.313 44 D HA 0.271 4.911 4.640 -0.000 0.000 0.239 44 D C -0.485 175.887 176.300 0.120 0.000 1.142 44 D CA -0.788 53.266 54.000 0.089 0.000 0.847 44 D CB 0.635 41.479 40.800 0.073 0.000 1.082 44 D HN 0.242 nan 8.370 nan 0.000 0.480 45 Y N 1.384 121.848 120.300 0.274 0.000 2.493 45 Y HA 0.058 4.608 4.550 -0.000 0.000 0.275 45 Y C 2.235 178.280 175.900 0.242 0.000 1.183 45 Y CA 0.012 58.307 58.100 0.326 0.000 1.258 45 Y CB 0.173 38.760 38.460 0.211 0.000 1.108 45 Y HN 0.410 nan 8.280 nan 0.000 0.521 46 S N -1.644 114.216 115.700 0.267 0.000 2.481 46 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 46 S C 0.282 174.981 174.600 0.164 0.000 0.996 46 S CA 0.672 58.986 58.200 0.190 0.000 0.942 46 S CB 0.200 63.473 63.200 0.121 0.000 0.768 46 S HN 0.347 nan 8.310 nan 0.000 0.520 47 D N -0.885 119.594 120.400 0.132 0.000 2.653 47 D HA 0.196 4.836 4.640 -0.000 0.000 0.258 47 D C -1.476 174.685 176.300 -0.232 0.000 1.252 47 D CA -0.646 53.363 54.000 0.015 0.000 0.777 47 D CB 0.699 41.480 40.800 -0.030 0.000 1.339 47 D HN 0.093 nan 8.370 nan 0.000 0.422 48 H N 2.020 120.675 119.070 -0.692 0.000 3.001 48 H HA 0.107 4.663 4.556 -0.000 0.000 0.334 48 H C -1.457 173.473 175.328 -0.663 0.000 1.034 48 H CA -0.548 54.799 56.048 -1.169 0.000 1.420 48 H CB 1.412 30.610 29.762 -0.940 0.000 1.405 48 H HN 0.204 nan 8.280 nan 0.000 0.593 49 P HA -0.149 nan 4.420 nan 0.000 0.220 49 P C 0.022 177.244 177.300 -0.130 0.000 1.148 49 P CA 1.010 63.844 63.100 -0.443 0.000 0.803 49 P CB 0.280 31.623 31.700 -0.593 0.000 0.782 50 R N -1.155 119.424 120.500 0.131 0.000 3.758 50 R HA -0.155 4.184 4.340 -0.000 0.000 0.299 50 R C 0.430 176.737 176.300 0.011 0.000 1.182 50 R CA 0.570 56.714 56.100 0.074 0.000 0.809 50 R CB -2.336 27.939 30.300 -0.042 0.000 1.249 50 R HN 0.363 nan 8.270 nan 0.000 0.497 51 K N 1.664 122.069 120.400 0.009 0.000 2.276 51 K HA 0.188 4.508 4.320 -0.000 0.000 0.285 51 K C -0.266 176.347 176.600 0.021 0.000 1.062 51 K CA -0.499 55.789 56.287 0.001 0.000 0.918 51 K CB 0.563 33.058 32.500 -0.007 0.000 1.055 51 K HN 0.046 nan 8.250 nan 0.000 0.477 52 L N 6.174 127.403 121.223 0.011 0.000 2.315 52 L HA 0.221 4.561 4.340 -0.000 0.000 0.283 52 L C -1.230 175.650 176.870 0.017 0.000 1.089 52 L CA -0.048 54.800 54.840 0.015 0.000 0.833 52 L CB 1.043 43.104 42.059 0.004 0.000 1.170 52 L HN 0.319 nan 8.230 nan 0.000 0.442 53 V N 4.043 123.972 119.914 0.025 0.000 2.435 53 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 53 V C 0.295 176.402 176.094 0.021 0.000 1.030 53 V CA -0.579 61.735 62.300 0.023 0.000 0.881 53 V CB 1.596 33.437 31.823 0.029 0.000 0.983 53 V HN 0.793 nan 8.190 nan 0.000 0.445 54 T N 6.298 120.862 114.554 0.017 0.000 2.811 54 T HA 0.356 4.705 4.350 -0.000 0.000 0.309 54 T C 1.188 175.897 174.700 0.016 0.000 1.005 54 T CA -0.209 61.900 62.100 0.015 0.000 0.955 54 T CB 0.428 69.303 68.868 0.011 0.000 0.970 54 T HN 0.443 nan 8.240 nan 0.000 0.496 55 L N 2.633 123.867 121.223 0.019 0.000 2.376 55 L HA 0.100 4.440 4.340 -0.000 0.000 0.219 55 L C 0.821 177.701 176.870 0.015 0.000 1.133 55 L CA 0.450 55.301 54.840 0.019 0.000 0.816 55 L CB -0.373 41.700 42.059 0.023 0.000 0.933 55 L HN 0.731 nan 8.230 nan 0.000 0.449 56 N N -5.050 113.658 118.700 0.014 0.000 3.545 56 N HA 0.114 4.854 4.740 -0.000 0.000 0.227 56 N C -2.620 172.896 175.510 0.010 0.000 1.380 56 N CA -1.166 51.891 53.050 0.011 0.000 0.892 56 N CB 0.437 38.930 38.487 0.011 0.000 1.441 56 N HN -0.413 nan 8.380 nan 0.000 0.497 57 P HA -0.138 nan 4.420 nan 0.000 0.221 57 P C -0.260 177.044 177.300 0.007 0.000 1.141 57 P CA 1.471 64.575 63.100 0.007 0.000 0.794 57 P CB 0.110 31.813 31.700 0.005 0.000 0.764 58 K N -1.867 118.538 120.400 0.008 0.000 2.592 58 K HA 0.287 4.607 4.320 -0.000 0.000 0.203 58 K C -0.526 176.081 176.600 0.011 0.000 1.070 58 K CA -0.346 55.946 56.287 0.008 0.000 1.062 58 K CB 0.773 33.277 32.500 0.007 0.000 0.814 58 K HN -0.033 nan 8.250 nan 0.000 0.502 59 L N 1.231 122.461 121.223 0.013 0.000 2.476 59 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 59 L C -1.864 175.017 176.870 0.019 0.000 0.965 59 L CA -0.387 54.463 54.840 0.017 0.000 0.845 59 L CB 1.387 43.458 42.059 0.019 0.000 1.259 59 L HN -0.087 nan 8.230 nan 0.000 0.403 60 K N 2.791 123.203 120.400 0.020 0.000 2.385 60 K HA 0.903 5.223 4.320 -0.000 0.000 0.248 60 K C -1.218 175.399 176.600 0.029 0.000 0.955 60 K CA -0.842 55.458 56.287 0.021 0.000 0.816 60 K CB 2.293 34.802 32.500 0.016 0.000 1.250 60 K HN 0.516 nan 8.250 nan 0.000 0.434 61 S N -0.298 115.423 115.700 0.034 0.000 2.552 61 S HA 0.296 4.766 4.470 -0.000 0.000 0.272 61 S C -0.561 174.073 174.600 0.057 0.000 1.150 61 S CA -0.586 57.643 58.200 0.047 0.000 0.849 61 S CB 1.344 64.578 63.200 0.056 0.000 1.113 61 S HN 0.696 nan 8.310 nan 0.000 0.458 62 T N 0.342 114.941 114.554 0.075 0.000 3.132 62 T HA 0.417 4.767 4.350 -0.000 0.000 0.274 62 T C 0.957 175.783 174.700 0.211 0.000 1.011 62 T CA 0.213 62.382 62.100 0.115 0.000 0.899 62 T CB -0.208 68.695 68.868 0.059 0.000 1.089 62 T HN 1.001 nan 8.240 nan 0.000 0.543 63 G N 1.046 109.943 108.800 0.162 0.000 2.265 63 G HA2 0.476 4.436 3.960 -0.000 0.000 0.240 63 G HA3 0.476 4.436 3.960 -0.000 0.000 0.240 63 G C -0.133 174.857 174.900 0.149 0.000 1.270 63 G CA 0.055 45.268 45.100 0.188 0.000 0.901 63 G HN 0.884 nan 8.290 nan 0.000 0.507 64 A N 1.380 124.293 122.820 0.155 0.000 2.587 64 A HA 1.056 5.376 4.320 -0.000 0.000 0.293 64 A C 0.350 178.117 177.584 0.306 0.000 1.087 64 A CA 0.422 52.512 52.037 0.090 0.000 0.692 64 A CB 1.294 20.050 19.000 -0.408 0.000 1.291 64 A HN 2.720 nan 8.150 nan 0.000 0.407 65 G N -0.059 108.982 108.800 0.402 0.000 2.756 65 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.678 65 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.678 65 G C 0.524 175.411 174.900 -0.021 0.000 1.349 65 G CA 0.402 45.665 45.100 0.272 0.000 0.847 65 G HN 1.208 nan 8.290 nan 0.000 0.548 66 R N -0.970 119.345 120.500 -0.309 0.000 2.127 66 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 66 R C 1.425 177.249 176.300 -0.795 0.000 1.134 66 R CA 2.324 57.963 56.100 -0.768 0.000 0.975 66 R CB -0.242 29.174 30.300 -1.474 0.000 0.865 66 R HN 0.609 nan 8.270 nan 0.000 0.447 67 Y N 0.097 120.413 120.300 0.027 0.000 2.636 67 Y HA 0.259 4.809 4.550 -0.000 0.000 0.260 67 Y C -0.117 175.839 175.900 0.093 0.000 1.177 67 Y CA -0.741 57.386 58.100 0.045 0.000 1.209 67 Y CB 0.382 38.873 38.460 0.052 0.000 1.166 67 Y HN -0.064 nan 8.280 nan 0.000 0.531 68 Q N 0.484 120.375 119.800 0.152 0.000 2.443 68 Q HA -0.214 4.126 4.340 -0.000 0.000 0.337 68 Q C -0.548 175.593 176.000 0.236 0.000 1.401 68 Q CA 0.347 56.255 55.803 0.176 0.000 0.943 68 Q CB -1.429 27.384 28.738 0.125 0.000 1.177 68 Q HN 0.523 nan 8.270 nan 0.000 0.394 69 L N 0.328 121.746 121.223 0.324 0.000 2.367 69 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 69 L C 0.191 177.286 176.870 0.374 0.000 1.129 69 L CA 0.140 55.193 54.840 0.355 0.000 0.839 69 L CB 0.540 42.879 42.059 0.468 0.000 1.133 69 L HN 0.327 nan 8.230 nan 0.000 0.453 70 L N 4.375 125.741 121.223 0.237 0.000 2.439 70 L HA 0.166 4.506 4.340 -0.000 0.000 0.269 70 L C 1.669 178.514 176.870 -0.042 0.000 1.179 70 L CA 0.196 55.115 54.840 0.133 0.000 0.828 70 L CB 1.066 43.175 42.059 0.084 0.000 1.106 70 L HN 0.952 nan 8.230 nan 0.000 0.467 71 S N 2.063 117.559 115.700 -0.339 0.000 2.383 71 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 71 S C 1.057 175.485 174.600 -0.287 0.000 1.030 71 S CA 0.540 58.325 58.200 -0.692 0.000 1.002 71 S CB -0.329 62.457 63.200 -0.691 0.000 0.829 71 S HN 0.756 nan 8.310 nan 0.000 0.467 76 A N 0.742 123.524 122.820 -0.062 0.000 1.865 76 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 76 A C 1.935 179.401 177.584 -0.197 0.000 1.191 76 A CA 1.615 53.546 52.037 -0.177 0.000 0.623 76 A CB -1.090 17.721 19.000 -0.314 0.000 0.826 76 A HN 0.287 nan 8.150 nan 0.000 0.444 77 Y N 0.615 120.943 120.300 0.048 0.000 2.293 77 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 77 Y C 2.637 178.579 175.900 0.070 0.000 1.137 77 Y CA 1.540 59.678 58.100 0.064 0.000 1.202 77 Y CB -0.366 38.147 38.460 0.088 0.000 0.990 77 Y HN 0.505 nan 8.280 nan 0.000 0.537 78 R N 0.804 121.432 120.500 0.213 0.000 2.081 78 R HA -0.172 4.167 4.340 -0.000 0.000 0.235 78 R C 2.180 178.542 176.300 0.103 0.000 1.131 78 R CA 1.787 57.983 56.100 0.161 0.000 0.960 78 R CB -0.579 29.805 30.300 0.140 0.000 0.856 78 R HN 0.193 nan 8.270 nan 0.000 0.436 79 K N 1.052 121.489 120.400 0.061 0.000 2.001 79 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 79 K C 2.299 178.921 176.600 0.036 0.000 1.048 79 K CA 1.912 58.219 56.287 0.032 0.000 0.932 79 K CB -0.138 32.362 32.500 0.001 0.000 0.715 79 K HN 0.413 nan 8.250 nan 0.000 0.437 80 Q N 0.398 120.216 119.800 0.030 0.000 2.135 80 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 80 Q C 1.872 177.919 176.000 0.079 0.000 0.981 80 Q CA 1.432 57.259 55.803 0.039 0.000 0.856 80 Q CB 0.061 28.808 28.738 0.015 0.000 0.902 80 Q HN 0.389 nan 8.270 nan 0.000 0.425 81 L N -1.034 120.259 121.223 0.117 0.000 2.607 81 L HA 0.263 4.603 4.340 -0.000 0.000 0.228 81 L C 0.989 177.908 176.870 0.081 0.000 1.123 81 L CA 0.278 55.183 54.840 0.108 0.000 0.890 81 L CB 0.343 42.485 42.059 0.138 0.000 1.103 81 L HN 0.435 nan 8.230 nan 0.000 0.468 82 G N 1.549 110.394 108.800 0.075 0.000 2.272 82 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 82 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 82 G C -0.015 174.925 174.900 0.068 0.000 1.067 82 G CA -0.140 44.997 45.100 0.061 0.000 0.902 82 G HN 0.227 nan 8.290 nan 0.000 0.500 83 L N -0.977 120.299 121.223 0.089 0.000 2.349 83 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 83 L C 1.405 178.332 176.870 0.095 0.000 1.115 83 L CA -0.749 54.150 54.840 0.098 0.000 0.820 83 L CB 1.171 43.311 42.059 0.135 0.000 1.135 83 L HN -0.036 nan 8.230 nan 0.000 0.445 84 K N 0.991 121.442 120.400 0.086 0.000 2.379 84 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 84 K C -0.565 176.098 176.600 0.104 0.000 1.031 84 K CA 0.242 56.577 56.287 0.080 0.000 1.037 84 K CB 0.040 32.576 32.500 0.060 0.000 0.824 84 K HN 0.809 nan 8.250 nan 0.000 0.516 85 D N -3.126 117.358 120.400 0.138 0.000 2.768 85 D HA 0.099 4.739 4.640 -0.000 0.000 0.327 85 D C -0.918 175.561 176.300 0.297 0.000 1.302 85 D CA -0.731 53.385 54.000 0.193 0.000 0.897 85 D CB -0.080 40.818 40.800 0.164 0.000 1.420 85 D HN -0.179 nan 8.370 nan 0.000 0.494 86 F N 1.100 121.147 119.950 0.161 0.000 2.923 86 F HA 0.371 4.898 4.527 -0.000 0.000 0.314 86 F C 0.289 176.267 175.800 0.296 0.000 1.196 86 F CA -0.754 57.370 58.000 0.208 0.000 1.320 86 F CB -0.278 38.829 39.000 0.179 0.000 0.953 86 F HN 0.446 nan 8.300 nan 0.000 0.505 87 S N -0.159 115.617 115.700 0.127 0.000 2.608 87 S HA 0.270 4.740 4.470 -0.000 0.000 0.261 87 S C -1.600 172.834 174.600 -0.277 0.000 1.314 87 S CA -0.896 57.248 58.200 -0.095 0.000 0.992 87 S CB 0.962 64.082 63.200 -0.134 0.000 0.935 87 S HN 0.075 nan 8.310 nan 0.000 0.564 88 P HA -0.153 nan 4.420 nan 0.000 0.216 88 P C 1.465 178.508 177.300 -0.428 0.000 1.153 88 P CA 1.497 64.052 63.100 -0.908 0.000 0.858 88 P CB 0.027 30.865 31.700 -1.436 0.000 0.789 89 K N -0.570 119.659 120.400 -0.285 0.000 2.057 89 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 89 K C 2.061 178.637 176.600 -0.041 0.000 1.049 89 K CA 1.775 57.990 56.287 -0.120 0.000 0.931 89 K CB -0.396 32.045 32.500 -0.098 0.000 0.714 89 K HN -0.013 nan 8.250 nan 0.000 0.440 90 S N 0.963 116.638 115.700 -0.042 0.000 2.383 90 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 90 S C 1.827 176.454 174.600 0.045 0.000 1.026 90 S CA 1.145 59.361 58.200 0.027 0.000 0.981 90 S CB -0.141 63.102 63.200 0.072 0.000 0.818 90 S HN 0.401 nan 8.310 nan 0.000 0.472 91 Q N 0.684 120.475 119.800 -0.015 0.000 2.084 91 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 91 Q C 1.551 177.721 176.000 0.283 0.000 0.978 91 Q CA 1.315 57.170 55.803 0.087 0.000 0.844 91 Q CB -0.240 28.520 28.738 0.036 0.000 0.898 91 Q HN 0.414 nan 8.270 nan 0.000 0.426 92 D N 0.533 121.102 120.400 0.282 0.000 2.117 92 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 92 D C 1.788 178.113 176.300 0.041 0.000 0.987 92 D CA 1.308 55.434 54.000 0.210 0.000 0.829 92 D CB -0.259 40.647 40.800 0.176 0.000 0.961 92 D HN 0.251 nan 8.370 nan 0.000 0.460 93 A N 0.574 123.419 122.820 0.042 0.000 1.883 93 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 93 A C 2.533 180.097 177.584 -0.033 0.000 1.186 93 A CA 1.621 53.664 52.037 0.010 0.000 0.624 93 A CB -0.885 18.134 19.000 0.032 0.000 0.822 93 A HN 0.157 nan 8.150 nan 0.000 0.444 94 V N -0.207 119.694 119.914 -0.022 0.000 2.343 94 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 94 V C 3.049 179.002 176.094 -0.236 0.000 1.051 94 V CA 1.957 64.167 62.300 -0.150 0.000 1.036 94 V CB -1.287 30.518 31.823 -0.030 0.000 0.654 94 V HN 0.638 nan 8.190 nan 0.000 0.451 95 A N -0.227 122.507 122.820 -0.144 0.000 1.877 95 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 95 A C 2.220 179.685 177.584 -0.198 0.000 1.186 95 A CA 1.794 53.695 52.037 -0.226 0.000 0.620 95 A CB -0.546 18.129 19.000 -0.541 0.000 0.822 95 A HN 0.496 nan 8.150 nan 0.000 0.443 96 L N -1.102 120.025 121.223 -0.161 0.000 2.083 96 L HA -0.221 4.118 4.340 -0.000 0.000 0.209 96 L C 2.850 179.656 176.870 -0.106 0.000 1.083 96 L CA 1.636 56.408 54.840 -0.113 0.000 0.752 96 L CB -0.424 41.590 42.059 -0.073 0.000 0.899 96 L HN 0.476 nan 8.230 nan 0.000 0.433 97 Q N 0.286 120.010 119.800 -0.128 0.000 2.084 97 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 97 Q C 2.157 178.085 176.000 -0.120 0.000 0.978 97 Q CA 1.739 57.477 55.803 -0.110 0.000 0.844 97 Q CB -0.083 28.573 28.738 -0.138 0.000 0.898 97 Q HN 0.470 nan 8.270 nan 0.000 0.426 98 Q N -0.572 119.099 119.800 -0.216 0.000 2.119 98 Q HA -0.075 4.264 4.340 -0.000 0.000 0.201 98 Q C 2.117 178.087 176.000 -0.050 0.000 0.972 98 Q CA 1.385 57.116 55.803 -0.120 0.000 0.847 98 Q CB -0.059 28.593 28.738 -0.143 0.000 0.903 98 Q HN 0.450 nan 8.270 nan 0.000 0.433 99 I N 0.904 121.429 120.570 -0.075 0.000 2.315 99 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 99 I C 2.530 178.598 176.117 -0.082 0.000 1.117 99 I CA 1.030 62.281 61.300 -0.082 0.000 1.404 99 I CB -0.234 37.690 38.000 -0.127 0.000 1.071 99 I HN 0.163 nan 8.210 nan 0.000 0.419 100 K N 1.463 121.822 120.400 -0.067 0.000 2.026 100 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 100 K C 1.867 178.454 176.600 -0.022 0.000 1.048 100 K CA 1.733 57.992 56.287 -0.047 0.000 0.929 100 K CB -0.067 32.415 32.500 -0.030 0.000 0.713 100 K HN 0.320 nan 8.250 nan 0.000 0.439 101 E N -0.152 120.050 120.200 0.004 0.000 2.265 101 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 101 E C 1.649 178.259 176.600 0.016 0.000 0.996 101 E CA 0.548 56.965 56.400 0.029 0.000 0.832 101 E CB 0.164 29.912 29.700 0.079 0.000 0.756 101 E HN 0.174 nan 8.360 nan 0.000 0.491 102 R N -0.324 120.176 120.500 -0.001 0.000 2.310 102 R HA 0.065 4.405 4.340 -0.000 0.000 0.202 102 R C 1.027 177.311 176.300 -0.027 0.000 0.933 102 R CA 0.636 56.733 56.100 -0.006 0.000 1.054 102 R CB 0.183 30.480 30.300 -0.005 0.000 0.985 102 R HN 0.261 nan 8.270 nan 0.000 0.489 103 G N 0.584 109.364 108.800 -0.034 0.000 2.198 103 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 103 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 103 G C 0.817 175.674 174.900 -0.071 0.000 1.025 103 G CA 0.534 45.607 45.100 -0.044 0.000 0.769 103 G HN 0.467 nan 8.290 nan 0.000 0.507 104 A N -0.817 121.941 122.820 -0.103 0.000 2.147 104 A HA 0.564 4.884 4.320 -0.000 0.000 0.211 104 A C 2.334 179.794 177.584 -0.206 0.000 1.160 104 A CA 1.180 53.120 52.037 -0.163 0.000 0.781 104 A CB -0.094 18.779 19.000 -0.212 0.000 0.842 104 A HN 0.584 nan 8.150 nan 0.000 0.475 105 L N -0.131 120.993 121.223 -0.164 0.000 1.990 105 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 105 L C -0.465 176.334 176.870 -0.119 0.000 1.072 105 L CA 1.826 56.576 54.840 -0.151 0.000 0.755 105 L CB -1.548 40.451 42.059 -0.100 0.000 0.889 105 L HN 0.221 nan 8.230 nan 0.000 0.432 106 P HA -0.174 nan 4.420 nan 0.000 0.216 106 P C 1.804 179.060 177.300 -0.074 0.000 1.150 106 P CA 1.529 64.590 63.100 -0.065 0.000 0.837 106 P CB 0.005 31.675 31.700 -0.050 0.000 0.786 107 M N -1.819 117.721 119.600 -0.100 0.000 2.117 107 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 107 M C 2.089 178.310 176.300 -0.132 0.000 1.065 107 M CA 1.791 57.027 55.300 -0.107 0.000 1.114 107 M CB -0.829 31.699 32.600 -0.121 0.000 1.361 107 M HN -0.099 nan 8.290 nan 0.000 0.408 108 I N 0.223 120.675 120.570 -0.196 0.000 2.202 108 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 108 I C 1.912 178.004 176.117 -0.043 0.000 1.091 108 I CA 1.162 62.344 61.300 -0.197 0.000 1.368 108 I CB -0.572 37.226 38.000 -0.336 0.000 1.058 108 I HN 0.240 nan 8.210 nan 0.000 0.410 109 D N 0.884 121.258 120.400 -0.043 0.000 2.149 109 D HA -0.205 4.434 4.640 -0.000 0.000 0.198 109 D C 2.142 178.451 176.300 0.016 0.000 0.990 109 D CA 1.288 55.288 54.000 0.001 0.000 0.839 109 D CB -0.265 40.525 40.800 -0.016 0.000 0.948 109 D HN 0.473 nan 8.370 nan 0.000 0.460 110 R N -0.378 120.119 120.500 -0.006 0.000 2.297 110 R HA 0.171 4.511 4.340 -0.000 0.000 0.197 110 R C 1.238 177.547 176.300 0.015 0.000 0.943 110 R CA 0.989 57.091 56.100 0.003 0.000 1.038 110 R CB 0.125 30.419 30.300 -0.010 0.000 0.957 110 R HN 0.086 nan 8.270 nan 0.000 0.484 111 G N 0.862 109.672 108.800 0.017 0.000 2.157 111 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.239 111 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.239 111 G C -0.670 174.207 174.900 -0.037 0.000 0.982 111 G CA 0.091 45.206 45.100 0.025 0.000 0.650 111 G HN 0.412 nan 8.290 nan 0.000 0.527 112 D N 1.350 121.715 120.400 -0.058 0.000 2.619 112 D HA 0.307 4.947 4.640 -0.000 0.000 0.224 112 D C 1.955 178.197 176.300 -0.096 0.000 1.133 112 D CA -0.548 53.417 54.000 -0.059 0.000 1.017 112 D CB 0.161 40.936 40.800 -0.042 0.000 1.077 112 D HN 0.168 nan 8.370 nan 0.000 0.503 113 I N 0.429 120.908 120.570 -0.152 0.000 2.315 113 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 113 I C 2.289 178.373 176.117 -0.055 0.000 1.117 113 I CA 0.914 62.094 61.300 -0.200 0.000 1.404 113 I CB -0.504 37.218 38.000 -0.463 0.000 1.071 113 I HN 0.165 nan 8.210 nan 0.000 0.419 114 R N 0.519 121.007 120.500 -0.020 0.000 2.091 114 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 114 R C 2.295 178.702 176.300 0.177 0.000 1.136 114 R CA 1.531 57.688 56.100 0.095 0.000 0.959 114 R CB -0.292 30.085 30.300 0.128 0.000 0.856 114 R HN 0.443 nan 8.270 nan 0.000 0.437 115 Q N -0.083 119.760 119.800 0.073 0.000 2.079 115 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 115 Q C 2.131 178.142 176.000 0.017 0.000 0.974 115 Q CA 1.637 57.460 55.803 0.033 0.000 0.840 115 Q CB -0.168 28.564 28.738 -0.010 0.000 0.898 115 Q HN 0.354 nan 8.270 nan 0.000 0.430 116 A N 0.660 123.471 122.820 -0.015 0.000 1.908 116 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 116 A C 2.089 179.734 177.584 0.101 0.000 1.181 116 A CA 1.332 53.333 52.037 -0.061 0.000 0.627 116 A CB -0.768 18.084 19.000 -0.247 0.000 0.818 116 A HN 0.353 nan 8.150 nan 0.000 0.445 117 I N -0.316 120.375 120.570 0.200 0.000 2.163 117 I HA -0.281 3.888 4.170 -0.000 0.000 0.243 117 I C 2.344 178.566 176.117 0.176 0.000 1.085 117 I CA 2.020 63.454 61.300 0.224 0.000 1.347 117 I CB -0.441 37.642 38.000 0.138 0.000 1.044 117 I HN 0.450 nan 8.210 nan 0.000 0.408 118 D N 0.688 121.190 120.400 0.170 0.000 2.117 118 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 118 D C 2.329 178.627 176.300 -0.004 0.000 0.987 118 D CA 1.296 55.318 54.000 0.037 0.000 0.829 118 D CB 0.090 40.834 40.800 -0.094 0.000 0.961 118 D HN -0.001 nan 8.370 nan 0.000 0.460 119 R N -0.259 120.246 120.500 0.008 0.000 2.120 119 R HA -0.025 4.314 4.340 -0.000 0.000 0.234 119 R C 2.173 178.487 176.300 0.023 0.000 1.123 119 R CA 0.769 56.868 56.100 -0.003 0.000 0.975 119 R CB -1.118 29.168 30.300 -0.024 0.000 0.866 119 R HN 0.363 nan 8.270 nan 0.000 0.446 120 C N 0.785 120.122 119.300 0.063 0.000 2.697 120 C HA 0.077 4.537 4.460 -0.000 0.000 0.267 120 C C 2.503 177.545 174.990 0.087 0.000 1.278 120 C CA 0.344 59.417 59.018 0.093 0.000 1.708 120 C CB -0.981 26.870 27.740 0.185 0.000 1.860 120 C HN 0.524 nan 8.230 nan 0.000 0.589 121 S N 2.589 118.325 115.700 0.060 0.000 2.442 121 S HA -0.205 4.264 4.470 -0.000 0.000 0.236 121 S C 1.261 175.902 174.600 0.068 0.000 1.007 121 S CA 1.711 59.939 58.200 0.046 0.000 0.965 121 S CB -1.012 62.169 63.200 -0.032 0.000 0.773 121 S HN 0.896 nan 8.310 nan 0.000 0.504 122 N N 0.581 119.320 118.700 0.064 0.000 2.494 122 N HA 0.164 4.903 4.740 -0.000 0.000 0.182 122 N C 0.527 176.087 175.510 0.084 0.000 1.076 122 N CA 0.137 53.234 53.050 0.078 0.000 0.908 122 N CB -0.298 38.227 38.487 0.064 0.000 0.967 122 N HN 0.456 nan 8.380 nan 0.000 0.449 126 S N 0.235 115.978 115.700 0.072 0.000 2.496 126 S HA 0.345 4.815 4.470 -0.000 0.000 0.224 126 S C 0.604 175.231 174.600 0.045 0.000 0.996 126 S CA 0.048 58.280 58.200 0.054 0.000 0.927 126 S CB -0.462 62.756 63.200 0.030 0.000 0.774 126 S HN 0.415 nan 8.310 nan 0.000 0.524 127 L N 3.579 124.831 121.223 0.048 0.000 2.331 127 L HA 0.443 4.782 4.340 -0.000 0.000 0.278 127 L C -2.160 174.738 176.870 0.045 0.000 1.106 127 L CA -2.034 52.825 54.840 0.031 0.000 0.824 127 L CB 0.747 42.830 42.059 0.040 0.000 1.142 127 L HN 0.133 nan 8.230 nan 0.000 0.443 128 P HA 0.241 nan 4.420 nan 0.000 0.282 128 P C -0.365 176.819 177.300 -0.194 0.000 1.259 128 P CA -0.336 62.752 63.100 -0.021 0.000 0.826 128 P CB 1.501 33.282 31.700 0.135 0.000 1.064 129 G N -0.168 108.008 108.800 -1.040 0.000 2.451 129 G HA2 0.417 4.376 3.960 -0.000 0.000 0.303 129 G HA3 0.417 4.376 3.960 -0.000 0.000 0.303 129 G C 0.998 175.446 174.900 -0.754 0.000 1.166 129 G CA -0.208 44.377 45.100 -0.859 0.000 0.884 129 G HN 0.476 nan 8.290 nan 0.000 0.514 130 A N 0.372 122.711 122.820 -0.801 0.000 2.015 130 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 130 A C 2.403 179.710 177.584 -0.463 0.000 1.163 130 A CA 1.956 53.325 52.037 -1.113 0.000 0.646 130 A CB -0.501 17.917 19.000 -0.970 0.000 0.806 130 A HN 0.983 nan 8.150 nan 0.000 0.448 131 G N -1.726 106.951 108.800 -0.204 0.000 2.572 131 G HA2 0.143 4.103 3.960 -0.000 0.000 0.216 131 G HA3 0.143 4.103 3.960 -0.000 0.000 0.216 131 G C 0.399 175.404 174.900 0.175 0.000 1.133 131 G CA 0.011 45.112 45.100 0.002 0.000 0.791 131 G HN 0.367 nan 8.290 nan 0.000 0.538 132 Y N 0.359 120.649 120.300 -0.016 0.000 2.379 132 Y HA 0.387 4.937 4.550 -0.000 0.000 0.337 132 Y C 1.783 177.731 175.900 0.080 0.000 1.238 132 Y CA -1.043 57.084 58.100 0.044 0.000 1.405 132 Y CB 0.598 39.109 38.460 0.085 0.000 1.310 132 Y HN -0.026 nan 8.280 nan 0.000 0.569 133 G N 0.796 109.740 108.800 0.241 0.000 2.440 133 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 133 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 133 G C 1.120 176.135 174.900 0.192 0.000 1.154 133 G CA 0.562 45.763 45.100 0.169 0.000 0.767 133 G HN 0.677 nan 8.290 nan 0.000 0.552 134 Q N -0.726 119.209 119.800 0.225 0.000 2.365 134 Q HA 0.165 4.505 4.340 -0.000 0.000 0.203 134 Q C 1.659 177.796 176.000 0.230 0.000 0.929 134 Q CA -0.506 55.422 55.803 0.209 0.000 0.948 134 Q CB -0.140 28.708 28.738 0.183 0.000 1.043 134 Q HN 0.501 nan 8.270 nan 0.000 0.505 135 F N 1.453 121.458 119.950 0.092 0.000 2.043 135 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 135 F C 1.972 177.791 175.800 0.031 0.000 1.121 135 F CA 1.812 59.829 58.000 0.028 0.000 1.199 135 F CB 0.150 39.139 39.000 -0.018 0.000 0.968 135 F HN 0.127 nan 8.300 nan 0.000 0.478 136 E N -0.476 119.818 120.200 0.157 0.000 2.097 136 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 136 E C 2.120 178.692 176.600 -0.047 0.000 1.000 136 E CA 1.800 58.208 56.400 0.013 0.000 0.804 136 E CB -0.833 28.948 29.700 0.135 0.000 0.740 136 E HN 0.621 nan 8.360 nan 0.000 0.454 137 H N 0.753 119.788 119.070 -0.057 0.000 2.326 137 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 137 H C 1.939 177.208 175.328 -0.099 0.000 1.081 137 H CA 1.821 57.835 56.048 -0.055 0.000 1.334 137 H CB 0.198 29.953 29.762 -0.012 0.000 1.385 137 H HN -0.039 nan 8.280 nan 0.000 0.504 138 K N -0.386 119.910 120.400 -0.173 0.000 2.148 138 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 138 K C 2.265 178.678 176.600 -0.313 0.000 1.050 138 K CA 0.770 56.916 56.287 -0.236 0.000 0.942 138 K CB -0.024 32.410 32.500 -0.110 0.000 0.724 138 K HN 0.338 nan 8.250 nan 0.000 0.446 139 A N 1.719 124.266 122.820 -0.454 0.000 1.972 139 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 139 A C 1.496 178.903 177.584 -0.295 0.000 1.169 139 A CA 1.695 53.439 52.037 -0.488 0.000 0.635 139 A CB -0.279 18.218 19.000 -0.838 0.000 0.810 139 A HN 0.178 nan 8.150 nan 0.000 0.446 140 D N 0.071 120.318 120.400 -0.257 0.000 2.097 140 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 140 D C 2.332 178.537 176.300 -0.158 0.000 0.989 140 D CA 1.661 55.556 54.000 -0.174 0.000 0.827 140 D CB -0.380 40.329 40.800 -0.152 0.000 0.966 140 D HN 0.397 nan 8.370 nan 0.000 0.456 141 S N 0.652 116.227 115.700 -0.208 0.000 2.356 141 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 141 S C 2.283 176.814 174.600 -0.115 0.000 1.032 141 S CA 0.634 58.739 58.200 -0.159 0.000 1.005 141 S CB -0.376 62.712 63.200 -0.186 0.000 0.867 141 S HN 0.233 nan 8.310 nan 0.000 0.449 142 L N 0.906 122.046 121.223 -0.139 0.000 2.042 142 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 142 L C 2.299 179.138 176.870 -0.052 0.000 1.076 142 L CA 1.223 55.995 54.840 -0.114 0.000 0.749 142 L CB -0.591 41.371 42.059 -0.163 0.000 0.893 142 L HN 0.280 nan 8.230 nan 0.000 0.432 143 I N -0.292 120.239 120.570 -0.065 0.000 2.286 143 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 143 I C 2.766 178.930 176.117 0.077 0.000 1.115 143 I CA 1.040 62.344 61.300 0.008 0.000 1.392 143 I CB -0.372 37.605 38.000 -0.038 0.000 1.065 143 I HN 0.212 nan 8.210 nan 0.000 0.418 144 A N 0.662 123.490 122.820 0.013 0.000 1.877 144 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 144 A C 2.293 179.891 177.584 0.023 0.000 1.186 144 A CA 1.418 53.463 52.037 0.013 0.000 0.620 144 A CB -0.310 18.677 19.000 -0.021 0.000 0.822 144 A HN 0.179 nan 8.150 nan 0.000 0.443 145 K N -1.026 119.382 120.400 0.014 0.000 2.097 145 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 145 K C 1.702 178.323 176.600 0.034 0.000 1.049 145 K CA 1.237 57.527 56.287 0.005 0.000 0.933 145 K CB -0.740 31.750 32.500 -0.017 0.000 0.717 145 K HN 0.560 nan 8.250 nan 0.000 0.442 146 F N 2.757 122.669 119.950 -0.062 0.000 2.134 146 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 146 F C 1.985 177.776 175.800 -0.015 0.000 1.097 146 F CA 1.604 59.581 58.000 -0.037 0.000 1.264 146 F CB 0.081 39.070 39.000 -0.018 0.000 1.001 146 F HN -0.114 nan 8.300 nan 0.000 0.479 147 K N 0.618 121.051 120.400 0.054 0.000 2.057 147 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 147 K C 1.951 178.492 176.600 -0.098 0.000 1.049 147 K CA 1.808 58.075 56.287 -0.032 0.000 0.931 147 K CB -0.630 31.900 32.500 0.051 0.000 0.714 147 K HN 0.616 nan 8.250 nan 0.000 0.440 148 E N 0.477 120.637 120.200 -0.067 0.000 2.347 148 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 148 E C 1.459 177.999 176.600 -0.100 0.000 1.008 148 E CA 0.794 57.153 56.400 -0.069 0.000 0.852 148 E CB -0.049 29.625 29.700 -0.043 0.000 0.783 148 E HN 0.144 nan 8.360 nan 0.000 0.505 149 A N 0.956 123.685 122.820 -0.150 0.000 2.238 149 A HA 0.371 4.691 4.320 -0.000 0.000 0.208 149 A C 1.801 179.258 177.584 -0.211 0.000 1.177 149 A CA 0.553 52.489 52.037 -0.167 0.000 0.804 149 A CB -0.408 18.485 19.000 -0.178 0.000 0.823 149 A HN 0.536 nan 8.150 nan 0.000 0.482 150 G N -2.082 106.582 108.800 -0.227 0.000 2.159 150 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.227 150 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.227 150 G C 0.639 175.367 174.900 -0.286 0.000 0.986 150 G CA 0.105 45.084 45.100 -0.202 0.000 0.651 150 G HN 1.347 nan 8.290 nan 0.000 0.523 151 G N 0.001 108.457 108.800 -0.574 0.000 2.476 151 G HA2 0.660 4.620 3.960 -0.000 0.000 0.269 151 G HA3 0.660 4.620 3.960 -0.000 0.000 0.269 151 G C 0.302 175.088 174.900 -0.190 0.000 1.195 151 G CA 0.683 45.332 45.100 -0.751 0.000 0.843 151 G HN 1.261 nan 8.290 nan 0.000 0.545 152 T N -1.334 113.286 114.554 0.110 0.000 2.779 152 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 152 T C -0.170 174.707 174.700 0.295 0.000 0.987 152 T CA -0.725 61.476 62.100 0.167 0.000 0.966 152 T CB 1.630 70.549 68.868 0.085 0.000 0.933 152 T HN 0.306 nan 8.240 nan 0.000 0.442 153 V N 3.434 123.483 119.914 0.226 0.000 2.617 153 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 153 V C 0.774 176.915 176.094 0.080 0.000 1.048 153 V CA -1.086 61.304 62.300 0.150 0.000 0.964 153 V CB 1.597 33.492 31.823 0.121 0.000 1.004 153 V HN 0.910 nan 8.190 nan 0.000 0.466 154 R N 0.000 120.527 120.500 0.045 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.118 56.100 0.030 0.000 0.921 154 R CB 0.000 30.311 30.300 0.019 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535