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 3d3d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEINNQRKA FLDMLAWSEG TDNGRQKTRN HGYDVIVGGE LFTDYSDHPR DATA SEQUENCE KLVTLNPKLK STGAGRYQLL SRWWDAYRKQ LGLKDFSPKS QDAVALQQIK DATA SEQUENCE ERGALPMIDR GDIRQAIDRC SNIWASLPGA 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 V N 1.744 121.683 119.914 0.043 0.000 2.439 2 V HA 0.371 4.491 4.120 0.000 0.000 0.282 2 V C 0.318 176.428 176.094 0.027 0.000 1.039 2 V CA -0.328 61.991 62.300 0.031 0.000 0.913 2 V CB 1.739 33.577 31.823 0.025 0.000 0.983 2 V HN 0.799 nan 8.190 nan 0.000 0.460 3 E N 3.803 124.016 120.200 0.022 0.000 2.558 3 E HA 0.033 4.383 4.350 0.000 0.000 0.255 3 E C -0.491 176.121 176.600 0.020 0.000 0.968 3 E CA 0.725 57.137 56.400 0.019 0.000 0.939 3 E CB 0.352 30.061 29.700 0.015 0.000 0.921 3 E HN 0.527 nan 8.360 nan 0.000 0.477 4 I N 3.915 124.499 120.570 0.023 0.000 2.783 4 I HA 0.368 4.538 4.170 0.000 0.000 0.312 4 I C -0.341 175.790 176.117 0.022 0.000 0.988 4 I CA -0.518 60.798 61.300 0.026 0.000 1.182 4 I CB 0.935 38.956 38.000 0.034 0.000 1.368 4 I HN 0.811 nan 8.210 nan 0.000 0.511 5 N N 1.896 120.611 118.700 0.026 0.000 2.934 5 N HA 0.247 4.987 4.740 0.000 0.000 0.253 5 N C -0.270 175.252 175.510 0.020 0.000 1.466 5 N CA -0.836 52.226 53.050 0.021 0.000 0.858 5 N CB 0.142 38.642 38.487 0.022 0.000 1.459 5 N HN 0.384 nan 8.380 nan 0.000 0.532 6 N N -0.779 117.925 118.700 0.007 0.000 2.149 6 N HA -0.162 4.578 4.740 0.000 0.000 0.188 6 N C 1.024 176.527 175.510 -0.011 0.000 1.019 6 N CA 1.546 54.584 53.050 -0.019 0.000 0.857 6 N CB 0.005 38.473 38.487 -0.031 0.000 0.997 6 N HN 0.477 nan 8.380 nan 0.000 0.426 7 Q N 0.298 120.135 119.800 0.062 0.000 2.084 7 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 7 Q C 2.116 178.272 176.000 0.260 0.000 0.978 7 Q CA 1.281 57.202 55.803 0.197 0.000 0.844 7 Q CB -0.274 28.580 28.738 0.194 0.000 0.898 7 Q HN 0.486 nan 8.270 nan 0.000 0.426 8 R N 0.458 121.048 120.500 0.150 0.000 2.090 8 R HA -0.045 4.295 4.340 0.000 0.000 0.228 8 R C 2.379 178.779 176.300 0.167 0.000 1.110 8 R CA 0.983 57.178 56.100 0.159 0.000 0.973 8 R CB -0.166 30.177 30.300 0.070 0.000 0.869 8 R HN 0.136 nan 8.270 nan 0.000 0.440 9 K N 1.306 121.753 120.400 0.078 0.000 2.002 9 K HA -0.128 4.192 4.320 0.000 0.000 0.209 9 K C 2.064 178.664 176.600 -0.000 0.000 1.048 9 K CA 1.650 57.963 56.287 0.044 0.000 0.930 9 K CB -0.202 32.297 32.500 -0.003 0.000 0.714 9 K HN 0.137 nan 8.250 nan 0.000 0.438 10 A N 0.973 123.711 122.820 -0.136 0.000 1.958 10 A HA -0.213 4.107 4.320 0.000 0.000 0.221 10 A C 2.068 179.565 177.584 -0.144 0.000 1.178 10 A CA 1.703 53.471 52.037 -0.449 0.000 0.642 10 A CB -0.913 17.366 19.000 -1.201 0.000 0.816 10 A HN 0.539 nan 8.150 nan 0.000 0.453 11 F N 0.413 120.488 119.950 0.209 0.000 2.075 11 F HA -0.126 4.402 4.527 0.000 0.000 0.297 11 F C 2.041 177.901 175.800 0.100 0.000 1.113 11 F CA 1.844 60.069 58.000 0.375 0.000 1.218 11 F CB -0.265 38.898 39.000 0.271 0.000 0.984 11 F HN 0.144 nan 8.300 nan 0.000 0.472 12 L N -0.240 121.086 121.223 0.172 0.000 2.042 12 L HA -0.252 4.088 4.340 0.000 0.000 0.210 12 L C 2.122 179.022 176.870 0.051 0.000 1.076 12 L CA 1.505 56.373 54.840 0.046 0.000 0.749 12 L CB -0.948 41.171 42.059 0.099 0.000 0.893 12 L HN 0.103 nan 8.230 nan 0.000 0.432 13 D N -0.170 120.232 120.400 0.002 0.000 2.116 13 D HA -0.255 4.385 4.640 0.000 0.000 0.193 13 D C 2.150 178.411 176.300 -0.065 0.000 0.998 13 D CA 1.392 55.358 54.000 -0.057 0.000 0.836 13 D CB -0.138 40.589 40.800 -0.122 0.000 0.951 13 D HN 0.243 nan 8.370 nan 0.000 0.449 14 M N -0.011 119.530 119.600 -0.098 0.000 2.086 14 M HA -0.153 4.327 4.480 0.000 0.000 0.261 14 M C 1.998 178.250 176.300 -0.080 0.000 1.067 14 M CA 1.249 56.492 55.300 -0.094 0.000 1.116 14 M CB -0.199 32.334 32.600 -0.111 0.000 1.348 14 M HN 0.020 nan 8.290 nan 0.000 0.407 15 L N 0.613 121.677 121.223 -0.265 0.000 2.043 15 L HA -0.214 4.126 4.340 0.000 0.000 0.212 15 L C 2.870 179.642 176.870 -0.164 0.000 1.075 15 L CA 1.401 56.050 54.840 -0.317 0.000 0.752 15 L CB -1.209 40.512 42.059 -0.563 0.000 0.891 15 L HN 0.446 nan 8.230 nan 0.000 0.432 16 A N -0.339 122.423 122.820 -0.096 0.000 1.873 16 A HA -0.306 4.014 4.320 0.000 0.000 0.218 16 A C 2.006 179.540 177.584 -0.082 0.000 1.193 16 A CA 2.065 53.997 52.037 -0.175 0.000 0.629 16 A CB -1.227 17.656 19.000 -0.195 0.000 0.826 16 A HN 0.645 nan 8.150 nan 0.000 0.447 17 W N 0.638 121.821 121.300 -0.196 0.000 2.354 17 W HA -0.182 4.478 4.660 0.000 0.000 0.315 17 W C 2.765 179.155 176.519 -0.214 0.000 1.206 17 W CA 2.381 59.613 57.345 -0.189 0.000 1.290 17 W CB -0.474 28.865 29.460 -0.202 0.000 1.152 17 W HN 0.300 nan 8.180 nan 0.000 0.489 18 S N 0.343 116.027 115.700 -0.027 0.000 2.353 18 S HA -0.235 4.235 4.470 0.000 0.000 0.222 18 S C 1.590 176.189 174.600 -0.001 0.000 1.035 18 S CA 1.714 59.815 58.200 -0.165 0.000 1.025 18 S CB -0.660 62.622 63.200 0.138 0.000 0.902 18 S HN 0.289 nan 8.310 nan 0.000 0.440 19 E N 0.609 120.788 120.200 -0.035 0.000 2.520 19 E HA 0.071 4.421 4.350 0.000 0.000 0.201 19 E C 1.245 177.809 176.600 -0.059 0.000 1.122 19 E CA 0.580 56.980 56.400 0.001 0.000 0.896 19 E CB -0.926 28.764 29.700 -0.016 0.000 0.891 19 E HN 0.722 nan 8.360 nan 0.000 0.533 20 G N 1.700 110.410 108.800 -0.149 0.000 2.225 20 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 20 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 20 G C 1.066 175.876 174.900 -0.150 0.000 1.024 20 G CA 1.249 46.237 45.100 -0.187 0.000 0.784 20 G HN 0.471 nan 8.290 nan 0.000 0.507 21 T N -4.453 110.011 114.554 -0.150 0.000 3.044 21 T HA 0.235 4.585 4.350 0.000 0.000 0.237 21 T C 0.929 175.557 174.700 -0.121 0.000 1.001 21 T CA 1.125 63.144 62.100 -0.135 0.000 1.160 21 T CB 0.481 69.244 68.868 -0.174 0.000 0.889 21 T HN 0.121 nan 8.240 nan 0.000 0.442 22 D N 2.451 122.785 120.400 -0.110 0.000 2.736 22 D HA 0.227 4.867 4.640 0.000 0.000 0.293 22 D C 0.113 176.445 176.300 0.054 0.000 1.241 22 D CA -0.365 53.621 54.000 -0.024 0.000 0.965 22 D CB -0.158 40.624 40.800 -0.030 0.000 0.992 22 D HN 0.521 nan 8.370 nan 0.000 0.510 23 N N 0.488 119.187 118.700 -0.001 0.000 2.177 23 N HA 0.140 4.880 4.740 0.000 0.000 0.218 23 N C 1.335 176.902 175.510 0.095 0.000 1.182 23 N CA 0.270 53.346 53.050 0.044 0.000 0.882 23 N CB 0.453 38.745 38.487 -0.324 0.000 1.052 23 N HN 0.235 nan 8.380 nan 0.000 0.519 24 G N 0.494 109.330 108.800 0.060 0.000 2.162 24 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 24 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 24 G C 0.956 175.866 174.900 0.016 0.000 0.976 24 G CA 0.713 45.843 45.100 0.050 0.000 0.655 24 G HN 0.511 nan 8.290 nan 0.000 0.533 25 R N -1.119 119.373 120.500 -0.014 0.000 2.977 25 R HA 0.221 4.561 4.340 0.000 0.000 0.161 25 R C 1.075 177.347 176.300 -0.047 0.000 0.805 25 R CA 0.243 56.324 56.100 -0.032 0.000 1.044 25 R CB -0.210 30.061 30.300 -0.048 0.000 1.433 25 R HN 0.299 nan 8.270 nan 0.000 0.570 26 Q N 3.278 123.039 119.800 -0.066 0.000 2.239 26 Q HA -0.030 4.310 4.340 0.000 0.000 0.286 26 Q C -0.831 175.134 176.000 -0.059 0.000 1.102 26 Q CA 0.463 56.223 55.803 -0.070 0.000 0.936 26 Q CB 0.531 29.216 28.738 -0.089 0.000 1.127 26 Q HN -0.181 nan 8.270 nan 0.000 0.380 27 K N 3.140 123.507 120.400 -0.055 0.000 2.524 27 K HA 0.121 4.441 4.320 0.000 0.000 0.279 27 K C -0.231 176.328 176.600 -0.068 0.000 0.993 27 K CA 0.375 56.629 56.287 -0.055 0.000 1.030 27 K CB 0.395 32.864 32.500 -0.052 0.000 0.891 27 K HN 0.773 nan 8.250 nan 0.000 0.488 28 T N 1.712 116.221 114.554 -0.075 0.000 3.047 28 T HA 0.270 4.620 4.350 0.000 0.000 0.340 28 T C 0.260 174.893 174.700 -0.111 0.000 1.421 28 T CA -0.729 61.315 62.100 -0.094 0.000 1.090 28 T CB 0.906 69.719 68.868 -0.091 0.000 1.292 28 T HN 0.506 nan 8.240 nan 0.000 0.480 29 R N 2.456 122.887 120.500 -0.116 0.000 2.156 29 R HA 0.226 4.566 4.340 0.000 0.000 0.207 29 R C 0.843 177.036 176.300 -0.178 0.000 1.040 29 R CA 0.449 56.477 56.100 -0.121 0.000 1.013 29 R CB -0.170 30.080 30.300 -0.082 0.000 0.931 29 R HN 0.707 nan 8.270 nan 0.000 0.465 30 N N 0.989 119.610 118.700 -0.133 0.000 2.844 30 N HA 0.014 4.754 4.740 0.000 0.000 0.268 30 N C -0.889 174.609 175.510 -0.019 0.000 1.574 30 N CA -0.128 52.852 53.050 -0.117 0.000 0.838 30 N CB 0.123 38.645 38.487 0.059 0.000 1.177 30 N HN 0.125 nan 8.380 nan 0.000 0.495 31 H N 0.964 120.058 119.070 0.041 0.000 2.445 31 H HA -0.203 4.353 4.556 0.000 0.000 0.322 31 H C 1.397 176.614 175.328 -0.184 0.000 1.053 31 H CA 1.425 57.448 56.048 -0.042 0.000 1.109 31 H CB -1.475 28.283 29.762 -0.007 0.000 1.546 31 H HN 0.891 nan 8.280 nan 0.000 0.397 32 G N -1.249 107.495 108.800 -0.093 0.000 2.189 32 G HA2 -0.437 3.523 3.960 0.000 0.000 0.267 32 G HA3 -0.437 3.523 3.960 0.000 0.000 0.267 32 G C 0.817 175.597 174.900 -0.201 0.000 0.975 32 G CA 0.652 45.652 45.100 -0.166 0.000 0.644 32 G HN 0.563 nan 8.290 nan 0.000 0.537 33 Y N 1.357 121.609 120.300 -0.080 0.000 2.497 33 Y HA 0.065 4.615 4.550 0.000 0.000 0.292 33 Y C 2.364 178.286 175.900 0.037 0.000 1.137 33 Y CA 1.672 59.761 58.100 -0.019 0.000 1.285 33 Y CB 0.208 38.697 38.460 0.048 0.000 0.991 33 Y HN 0.515 nan 8.280 nan 0.000 0.556 34 D N -1.677 118.689 120.400 -0.057 0.000 2.395 34 D HA 0.052 4.692 4.640 0.000 0.000 0.213 34 D C 0.004 176.048 176.300 -0.427 0.000 1.110 34 D CA 0.229 53.801 54.000 -0.713 0.000 0.835 34 D CB -0.588 39.835 40.800 -0.628 0.000 0.965 34 D HN -0.049 nan 8.370 nan 0.000 0.505 35 V N 1.695 121.565 119.914 -0.072 0.000 2.555 35 V HA 0.163 4.283 4.120 0.000 0.000 0.286 35 V C 0.833 177.023 176.094 0.159 0.000 1.044 35 V CA -0.362 61.947 62.300 0.014 0.000 1.026 35 V CB 0.968 32.776 31.823 -0.025 0.000 0.981 35 V HN 0.076 nan 8.190 nan 0.000 0.480 36 I N 4.253 124.906 120.570 0.138 0.000 2.566 36 I HA 0.332 4.502 4.170 0.000 0.000 0.303 36 I C 0.326 176.470 176.117 0.045 0.000 0.983 36 I CA -0.589 60.766 61.300 0.092 0.000 1.235 36 I CB 1.854 39.889 38.000 0.059 0.000 1.386 36 I HN 0.426 nan 8.210 nan 0.000 0.494 37 V N 5.211 125.147 119.914 0.037 0.000 3.032 37 V HA 0.243 4.363 4.120 0.000 0.000 0.307 37 V C 1.113 177.216 176.094 0.014 0.000 1.097 37 V CA 1.551 63.870 62.300 0.033 0.000 1.191 37 V CB 0.612 32.462 31.823 0.044 0.000 0.964 37 V HN 1.090 nan 8.190 nan 0.000 0.494 38 G N 3.112 111.914 108.800 0.004 0.000 2.258 38 G HA2 0.006 3.966 3.960 0.000 0.000 0.233 38 G HA3 0.006 3.966 3.960 0.000 0.000 0.233 38 G C 1.605 176.495 174.900 -0.017 0.000 1.006 38 G CA 0.793 45.889 45.100 -0.006 0.000 0.620 38 G HN 2.474 nan 8.290 nan 0.000 0.511 39 G N -0.925 107.864 108.800 -0.017 0.000 2.259 39 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 39 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 39 G C 0.137 175.022 174.900 -0.024 0.000 1.001 39 G CA 0.869 45.952 45.100 -0.029 0.000 0.627 39 G HN 0.963 nan 8.290 nan 0.000 0.501 40 E N 0.568 120.760 120.200 -0.012 0.000 2.404 40 E HA 0.580 4.930 4.350 0.000 0.000 0.261 40 E C 0.751 177.352 176.600 0.001 0.000 1.074 40 E CA 0.069 56.463 56.400 -0.009 0.000 0.917 40 E CB 0.697 30.396 29.700 -0.002 0.000 0.965 40 E HN 0.535 nan 8.360 nan 0.000 0.433 41 L N 2.139 123.352 121.223 -0.018 0.000 2.319 41 L HA 0.541 4.881 4.340 0.000 0.000 0.267 41 L C -0.007 176.853 176.870 -0.017 0.000 1.011 41 L CA -1.132 53.676 54.840 -0.054 0.000 0.818 41 L CB 0.854 42.832 42.059 -0.135 0.000 1.316 41 L HN 0.413 nan 8.230 nan 0.000 0.432 42 F N -1.838 118.002 119.950 -0.182 0.000 2.575 42 F HA 0.690 5.217 4.527 0.000 0.000 0.330 42 F C 0.732 176.370 175.800 -0.270 0.000 1.056 42 F CA -0.513 57.353 58.000 -0.222 0.000 0.964 42 F CB 1.398 40.225 39.000 -0.288 0.000 1.258 42 F HN 0.476 nan 8.300 nan 0.000 0.484 43 T N -3.663 110.799 114.554 -0.153 0.000 3.003 43 T HA 0.170 4.520 4.350 0.000 0.000 0.261 43 T C -0.350 174.295 174.700 -0.092 0.000 1.003 43 T CA 0.122 62.098 62.100 -0.206 0.000 0.917 43 T CB -0.329 68.504 68.868 -0.059 0.000 1.084 43 T HN 0.584 nan 8.240 nan 0.000 0.522 44 D N 0.810 121.247 120.400 0.062 0.000 2.443 44 D HA 0.275 4.915 4.640 0.000 0.000 0.221 44 D C -0.349 176.083 176.300 0.220 0.000 1.097 44 D CA -0.925 53.160 54.000 0.141 0.000 0.865 44 D CB 0.388 41.242 40.800 0.090 0.000 1.034 44 D HN 0.307 nan 8.370 nan 0.000 0.511 45 Y N 1.460 121.936 120.300 0.294 0.000 2.471 45 Y HA 0.016 4.566 4.550 0.000 0.000 0.286 45 Y C 2.443 178.493 175.900 0.251 0.000 1.188 45 Y CA 0.118 58.441 58.100 0.371 0.000 1.286 45 Y CB 0.124 38.736 38.460 0.252 0.000 1.072 45 Y HN 0.416 nan 8.280 nan 0.000 0.517 46 S N -0.867 115.011 115.700 0.296 0.000 2.423 46 S HA -0.108 4.362 4.470 0.000 0.000 0.231 46 S C 0.454 175.207 174.600 0.256 0.000 1.014 46 S CA 1.303 59.647 58.200 0.241 0.000 0.965 46 S CB -0.018 63.283 63.200 0.167 0.000 0.785 46 S HN 0.458 nan 8.310 nan 0.000 0.495 47 D N -1.174 119.310 120.400 0.141 0.000 2.639 47 D HA 0.205 4.845 4.640 0.000 0.000 0.271 47 D C -1.341 174.676 176.300 -0.472 0.000 1.254 47 D CA -0.718 53.321 54.000 0.064 0.000 0.810 47 D CB 0.645 41.532 40.800 0.145 0.000 1.351 47 D HN 0.126 nan 8.370 nan 0.000 0.427 48 H N 1.997 120.472 119.070 -0.992 0.000 2.929 48 H HA 0.172 4.728 4.556 0.000 0.000 0.317 48 H C -1.475 173.320 175.328 -0.889 0.000 1.031 48 H CA -1.086 54.018 56.048 -1.572 0.000 1.466 48 H CB 1.374 30.404 29.762 -1.220 0.000 1.482 48 H HN 0.238 nan 8.280 nan 0.000 0.561 49 P HA -0.233 nan 4.420 nan 0.000 0.218 49 P C 0.119 177.304 177.300 -0.191 0.000 1.146 49 P CA 1.306 64.057 63.100 -0.583 0.000 0.820 49 P CB 0.149 31.347 31.700 -0.837 0.000 0.778 50 R N -1.591 118.955 120.500 0.077 0.000 3.741 50 R HA -0.163 4.177 4.340 0.000 0.000 0.292 50 R C 0.426 176.704 176.300 -0.037 0.000 1.176 50 R CA 0.635 56.732 56.100 -0.005 0.000 0.794 50 R CB -2.235 28.029 30.300 -0.060 0.000 1.213 50 R HN 0.362 nan 8.270 nan 0.000 0.494 51 K N 1.405 121.778 120.400 -0.045 0.000 2.276 51 K HA 0.146 4.466 4.320 0.000 0.000 0.285 51 K C -0.063 176.528 176.600 -0.016 0.000 1.062 51 K CA -0.447 55.815 56.287 -0.042 0.000 0.918 51 K CB 0.579 33.046 32.500 -0.055 0.000 1.055 51 K HN -0.013 nan 8.250 nan 0.000 0.477 52 L N 6.909 128.122 121.223 -0.017 0.000 2.536 52 L HA 0.153 4.493 4.340 0.000 0.000 0.242 52 L C -0.751 176.117 176.870 -0.004 0.000 1.280 52 L CA -0.135 54.700 54.840 -0.009 0.000 1.221 52 L CB 0.258 42.307 42.059 -0.016 0.000 1.449 52 L HN 0.317 nan 8.230 nan 0.000 0.405 53 V N 3.070 122.985 119.914 0.001 0.000 2.475 53 V HA -0.020 4.100 4.120 0.000 0.000 0.292 53 V C 0.895 176.993 176.094 0.007 0.000 1.003 53 V CA 0.615 62.917 62.300 0.002 0.000 1.120 53 V CB 0.342 32.168 31.823 0.005 0.000 0.937 53 V HN 0.851 nan 8.190 nan 0.000 0.476 54 T N 5.235 119.791 114.554 0.004 0.000 2.855 54 T HA 0.312 4.662 4.350 0.000 0.000 0.290 54 T C 1.088 175.793 174.700 0.008 0.000 0.941 54 T CA -0.458 61.646 62.100 0.007 0.000 1.030 54 T CB 0.247 69.118 68.868 0.004 0.000 0.935 54 T HN 0.451 nan 8.240 nan 0.000 0.564 55 L N 1.684 122.915 121.223 0.013 0.000 2.217 55 L HA 0.166 4.506 4.340 0.000 0.000 0.211 55 L C 0.626 177.504 176.870 0.013 0.000 1.107 55 L CA 0.585 55.433 54.840 0.013 0.000 0.783 55 L CB -0.137 41.934 42.059 0.019 0.000 0.919 55 L HN 0.603 nan 8.230 nan 0.000 0.442 56 N N -1.910 116.799 118.700 0.016 0.000 2.369 56 N HA 0.196 4.937 4.740 0.000 0.000 0.287 56 N C -2.168 173.350 175.510 0.014 0.000 1.067 56 N CA -1.176 51.883 53.050 0.016 0.000 0.888 56 N CB 1.911 40.411 38.487 0.022 0.000 1.616 56 N HN -0.384 nan 8.380 nan 0.000 0.482 57 P HA -0.155 nan 4.420 nan 0.000 0.220 57 P C 0.741 178.048 177.300 0.012 0.000 1.142 57 P CA 1.359 64.465 63.100 0.010 0.000 0.801 57 P CB 0.446 32.151 31.700 0.008 0.000 0.764 58 K N -1.872 118.538 120.400 0.016 0.000 2.374 58 K HA 0.290 4.610 4.320 0.000 0.000 0.202 58 K C 0.201 176.816 176.600 0.024 0.000 1.040 58 K CA -0.211 56.088 56.287 0.019 0.000 1.085 58 K CB 0.476 32.988 32.500 0.019 0.000 0.873 58 K HN 0.154 nan 8.250 nan 0.000 0.539 59 L N 0.170 121.409 121.223 0.026 0.000 2.493 59 L HA 0.404 4.744 4.340 0.000 0.000 0.265 59 L C -1.771 175.116 176.870 0.028 0.000 0.954 59 L CA -0.355 54.504 54.840 0.033 0.000 0.844 59 L CB 1.721 43.805 42.059 0.042 0.000 1.302 59 L HN -0.140 nan 8.230 nan 0.000 0.405 60 K N 2.883 123.301 120.400 0.029 0.000 2.385 60 K HA 0.833 5.153 4.320 0.000 0.000 0.248 60 K C -1.325 175.293 176.600 0.030 0.000 0.955 60 K CA -0.945 55.356 56.287 0.024 0.000 0.816 60 K CB 2.215 34.724 32.500 0.015 0.000 1.250 60 K HN 0.522 nan 8.250 nan 0.000 0.434 61 S N -0.301 115.415 115.700 0.028 0.000 2.564 61 S HA 0.323 4.793 4.470 0.000 0.000 0.274 61 S C 0.037 174.659 174.600 0.037 0.000 1.124 61 S CA -0.534 57.688 58.200 0.035 0.000 0.869 61 S CB 1.471 64.695 63.200 0.040 0.000 1.105 61 S HN 0.735 nan 8.310 nan 0.000 0.472 62 T N 0.255 114.838 114.554 0.049 0.000 3.023 62 T HA 0.338 4.688 4.350 0.000 0.000 0.253 62 T C 1.023 175.835 174.700 0.186 0.000 1.038 62 T CA 0.373 62.515 62.100 0.070 0.000 0.962 62 T CB -0.339 68.525 68.868 -0.008 0.000 1.018 62 T HN 0.858 nan 8.240 nan 0.000 0.521 63 G N 1.229 110.134 108.800 0.173 0.000 2.224 63 G HA2 0.446 4.406 3.960 0.000 0.000 0.239 63 G HA3 0.446 4.406 3.960 0.000 0.000 0.239 63 G C -0.105 174.873 174.900 0.130 0.000 1.240 63 G CA 0.087 45.329 45.100 0.237 0.000 0.896 63 G HN 0.917 nan 8.290 nan 0.000 0.496 64 A N 1.332 124.198 122.820 0.076 0.000 2.594 64 A HA 1.080 5.400 4.320 0.000 0.000 0.291 64 A C 0.284 178.019 177.584 0.252 0.000 1.105 64 A CA 0.366 52.341 52.037 -0.103 0.000 0.694 64 A CB 1.407 19.898 19.000 -0.848 0.000 1.291 64 A HN 2.723 nan 8.150 nan 0.000 0.410 65 G N -0.275 108.802 108.800 0.462 0.000 2.603 65 G HA2 0.026 3.986 3.960 0.000 0.000 0.686 65 G HA3 0.026 3.986 3.960 0.000 0.000 0.686 65 G C 0.426 175.375 174.900 0.082 0.000 1.286 65 G CA 0.283 45.680 45.100 0.494 0.000 0.871 65 G HN 1.211 nan 8.290 nan 0.000 0.568 66 R N -0.771 119.578 120.500 -0.252 0.000 2.159 66 R HA -0.042 4.298 4.340 0.000 0.000 0.237 66 R C 1.283 177.094 176.300 -0.814 0.000 1.131 66 R CA 2.082 57.708 56.100 -0.789 0.000 0.982 66 R CB -0.220 29.049 30.300 -1.718 0.000 0.868 66 R HN 0.635 nan 8.270 nan 0.000 0.453 67 Y N 0.472 120.796 120.300 0.040 0.000 2.658 67 Y HA 0.222 4.772 4.550 0.000 0.000 0.276 67 Y C -0.085 176.081 175.900 0.444 0.000 1.167 67 Y CA -0.825 57.343 58.100 0.113 0.000 1.230 67 Y CB 0.566 39.171 38.460 0.241 0.000 1.144 67 Y HN -0.055 nan 8.280 nan 0.000 0.529 68 Q N 0.924 120.927 119.800 0.338 0.000 2.417 68 Q HA -0.229 4.111 4.340 0.000 0.000 0.350 68 Q C -0.454 175.816 176.000 0.451 0.000 1.364 68 Q CA 0.476 56.489 55.803 0.349 0.000 1.024 68 Q CB -1.180 27.730 28.738 0.287 0.000 1.235 68 Q HN 0.513 nan 8.270 nan 0.000 0.388 69 L N 0.284 121.829 121.223 0.536 0.000 2.360 69 L HA 0.205 4.545 4.340 0.000 0.000 0.276 69 L C 0.304 177.528 176.870 0.590 0.000 1.121 69 L CA 0.127 55.316 54.840 0.581 0.000 0.845 69 L CB 0.486 42.978 42.059 0.721 0.000 1.143 69 L HN 0.311 nan 8.230 nan 0.000 0.452 70 L N 3.686 125.181 121.223 0.454 0.000 2.476 70 L HA 0.131 4.471 4.340 0.000 0.000 0.255 70 L C 1.632 178.492 176.870 -0.017 0.000 1.218 70 L CA 0.399 55.398 54.840 0.266 0.000 0.819 70 L CB 1.147 43.349 42.059 0.239 0.000 1.119 70 L HN 0.977 nan 8.230 nan 0.000 0.485 71 S N 0.736 116.164 115.700 -0.453 0.000 2.371 71 S HA -0.195 4.275 4.470 0.000 0.000 0.224 71 S C 1.828 176.268 174.600 -0.267 0.000 1.029 71 S CA 0.609 58.448 58.200 -0.602 0.000 0.978 71 S CB -0.250 62.617 63.200 -0.556 0.000 0.833 71 S HN 0.672 nan 8.310 nan 0.000 0.466 72 R N 1.136 121.402 120.500 -0.390 0.000 2.113 72 R HA -0.096 4.244 4.340 0.000 0.000 0.244 72 R C 1.739 177.605 176.300 -0.722 0.000 1.142 72 R CA 2.131 57.845 56.100 -0.644 0.000 0.953 72 R CB -1.119 28.609 30.300 -0.954 0.000 0.860 72 R HN 0.693 nan 8.270 nan 0.000 0.438 73 W N -1.151 120.220 121.300 0.118 0.000 2.518 73 W HA 0.022 4.682 4.660 0.000 0.000 0.273 73 W C 2.233 178.974 176.519 0.369 0.000 1.247 73 W CA -0.015 57.468 57.345 0.230 0.000 1.288 73 W CB -0.488 29.132 29.460 0.267 0.000 1.107 73 W HN 0.181 nan 8.180 nan 0.000 0.586 74 W N 2.090 123.555 121.300 0.275 0.000 2.379 74 W HA -0.209 4.451 4.660 0.000 0.000 0.307 74 W C 1.275 177.919 176.519 0.210 0.000 1.200 74 W CA 1.666 59.207 57.345 0.328 0.000 1.297 74 W CB -0.374 29.247 29.460 0.267 0.000 1.140 74 W HN -0.142 nan 8.180 nan 0.000 0.507 75 D N 0.772 121.134 120.400 -0.064 0.000 2.106 75 D HA -0.218 4.422 4.640 0.000 0.000 0.191 75 D C 2.320 178.479 176.300 -0.236 0.000 0.997 75 D CA 2.339 56.212 54.000 -0.212 0.000 0.834 75 D CB -0.847 39.860 40.800 -0.154 0.000 0.956 75 D HN 0.204 nan 8.370 nan 0.000 0.448 76 A N 0.349 123.075 122.820 -0.157 0.000 1.851 76 A HA -0.222 4.098 4.320 0.000 0.000 0.216 76 A C 2.209 179.640 177.584 -0.256 0.000 1.195 76 A CA 1.393 53.321 52.037 -0.181 0.000 0.622 76 A CB -1.321 17.608 19.000 -0.118 0.000 0.831 76 A HN 0.237 nan 8.150 nan 0.000 0.444 77 Y N -0.187 120.077 120.300 -0.059 0.000 2.207 77 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 77 Y C 2.561 178.292 175.900 -0.282 0.000 1.156 77 Y CA 1.832 59.874 58.100 -0.098 0.000 1.182 77 Y CB -0.406 38.068 38.460 0.024 0.000 0.979 77 Y HN 0.355 nan 8.280 nan 0.000 0.521 78 R N 0.842 121.050 120.500 -0.486 0.000 2.097 78 R HA -0.282 4.058 4.340 0.000 0.000 0.236 78 R C 2.362 178.513 176.300 -0.248 0.000 1.135 78 R CA 2.412 58.142 56.100 -0.617 0.000 0.934 78 R CB -0.339 29.446 30.300 -0.860 0.000 0.846 78 R HN 0.286 nan 8.270 nan 0.000 0.431 79 K N 0.137 120.408 120.400 -0.214 0.000 2.026 79 K HA -0.230 4.090 4.320 0.000 0.000 0.208 79 K C 2.298 178.843 176.600 -0.093 0.000 1.048 79 K CA 1.830 58.040 56.287 -0.128 0.000 0.929 79 K CB -0.132 32.293 32.500 -0.126 0.000 0.713 79 K HN 0.298 nan 8.250 nan 0.000 0.439 80 Q N 0.492 120.225 119.800 -0.112 0.000 1.975 80 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 80 Q C 1.912 177.905 176.000 -0.011 0.000 0.990 80 Q CA 1.952 57.709 55.803 -0.077 0.000 0.845 80 Q CB -0.087 28.565 28.738 -0.144 0.000 0.913 80 Q HN 0.394 nan 8.270 nan 0.000 0.420 81 L N -0.360 120.883 121.223 0.035 0.000 2.599 81 L HA 0.180 4.520 4.340 0.000 0.000 0.230 81 L C 1.023 177.916 176.870 0.038 0.000 1.141 81 L CA 0.295 55.174 54.840 0.065 0.000 0.877 81 L CB -0.251 41.885 42.059 0.128 0.000 1.009 81 L HN 0.520 nan 8.230 nan 0.000 0.447 82 G N 1.600 110.403 108.800 0.004 0.000 2.333 82 G HA2 -0.273 3.687 3.960 0.000 0.000 0.296 82 G HA3 -0.273 3.687 3.960 0.000 0.000 0.296 82 G C -0.067 174.855 174.900 0.036 0.000 1.059 82 G CA -0.207 44.899 45.100 0.009 0.000 1.050 82 G HN 0.249 nan 8.290 nan 0.000 0.508 83 L N 0.503 121.737 121.223 0.018 0.000 2.283 83 L HA 0.241 4.581 4.340 0.000 0.000 0.287 83 L C 1.807 178.773 176.870 0.160 0.000 1.073 83 L CA -1.028 53.874 54.840 0.103 0.000 0.822 83 L CB 0.838 42.957 42.059 0.100 0.000 1.186 83 L HN 0.114 nan 8.230 nan 0.000 0.436 84 K N 1.892 122.401 120.400 0.181 0.000 2.057 84 K HA -0.104 4.216 4.320 0.000 0.000 0.207 84 K C 0.295 177.066 176.600 0.285 0.000 1.049 84 K CA 1.167 57.565 56.287 0.186 0.000 0.931 84 K CB -0.232 32.353 32.500 0.142 0.000 0.714 84 K HN 0.759 nan 8.250 nan 0.000 0.440 85 D N -2.317 118.309 120.400 0.376 0.000 2.837 85 D HA 0.142 4.782 4.640 0.000 0.000 0.294 85 D C -0.583 176.095 176.300 0.630 0.000 1.158 85 D CA -0.823 53.449 54.000 0.453 0.000 1.073 85 D CB -0.133 40.842 40.800 0.291 0.000 1.419 85 D HN -0.073 nan 8.370 nan 0.000 0.584 86 F N 0.607 120.674 119.950 0.195 0.000 2.772 86 F HA 0.318 4.845 4.527 0.000 0.000 0.302 86 F C 0.377 176.257 175.800 0.133 0.000 1.136 86 F CA -0.513 57.384 58.000 -0.172 0.000 1.322 86 F CB -0.021 38.676 39.000 -0.505 0.000 0.967 86 F HN 0.399 nan 8.300 nan 0.000 0.513 87 S N -0.037 115.746 115.700 0.138 0.000 2.598 87 S HA 0.176 4.646 4.470 0.000 0.000 0.256 87 S C -1.531 172.964 174.600 -0.175 0.000 1.350 87 S CA -0.780 57.404 58.200 -0.027 0.000 0.984 87 S CB 0.506 63.660 63.200 -0.078 0.000 0.930 87 S HN 0.069 nan 8.310 nan 0.000 0.577 88 P HA -0.134 nan 4.420 nan 0.000 0.216 88 P C 1.465 178.642 177.300 -0.204 0.000 1.153 88 P CA 1.517 64.156 63.100 -0.768 0.000 0.858 88 P CB 0.029 30.887 31.700 -1.404 0.000 0.789 89 K N -0.767 119.548 120.400 -0.142 0.000 2.057 89 K HA -0.094 4.226 4.320 0.000 0.000 0.207 89 K C 2.144 178.796 176.600 0.086 0.000 1.049 89 K CA 1.691 57.978 56.287 0.001 0.000 0.931 89 K CB -0.400 32.096 32.500 -0.007 0.000 0.714 89 K HN -0.036 nan 8.250 nan 0.000 0.440 90 S N 0.788 116.546 115.700 0.097 0.000 2.368 90 S HA -0.120 4.350 4.470 0.000 0.000 0.224 90 S C 1.832 176.556 174.600 0.207 0.000 1.029 90 S CA 1.052 59.386 58.200 0.223 0.000 0.988 90 S CB -0.114 63.312 63.200 0.377 0.000 0.838 90 S HN 0.374 nan 8.310 nan 0.000 0.462 91 Q N 0.636 120.460 119.800 0.041 0.000 2.050 91 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 91 Q C 1.638 177.889 176.000 0.419 0.000 0.980 91 Q CA 1.403 57.279 55.803 0.123 0.000 0.840 91 Q CB -0.271 28.526 28.738 0.098 0.000 0.898 91 Q HN 0.402 nan 8.270 nan 0.000 0.424 92 D N 0.529 121.184 120.400 0.425 0.000 2.084 92 D HA -0.134 4.506 4.640 0.000 0.000 0.194 92 D C 1.813 178.174 176.300 0.102 0.000 0.990 92 D CA 1.483 55.648 54.000 0.274 0.000 0.826 92 D CB -0.352 40.605 40.800 0.260 0.000 0.971 92 D HN 0.248 nan 8.370 nan 0.000 0.453 93 A N 0.483 123.381 122.820 0.129 0.000 1.859 93 A HA -0.209 4.111 4.320 0.000 0.000 0.217 93 A C 2.558 180.187 177.584 0.075 0.000 1.198 93 A CA 2.016 54.114 52.037 0.101 0.000 0.629 93 A CB -1.045 18.032 19.000 0.129 0.000 0.830 93 A HN 0.155 nan 8.150 nan 0.000 0.446 94 V N -0.143 119.846 119.914 0.125 0.000 2.287 94 V HA -0.282 3.838 4.120 0.000 0.000 0.248 94 V C 3.077 179.132 176.094 -0.066 0.000 1.053 94 V CA 2.143 64.438 62.300 -0.008 0.000 1.027 94 V CB -1.429 30.517 31.823 0.205 0.000 0.646 94 V HN 0.674 nan 8.190 nan 0.000 0.447 95 A N -0.117 122.747 122.820 0.072 0.000 1.873 95 A HA -0.218 4.103 4.320 0.000 0.000 0.218 95 A C 2.210 179.837 177.584 0.071 0.000 1.193 95 A CA 2.166 54.273 52.037 0.116 0.000 0.629 95 A CB -0.695 18.018 19.000 -0.479 0.000 0.826 95 A HN 0.504 nan 8.150 nan 0.000 0.447 96 L N -1.149 120.066 121.223 -0.014 0.000 2.131 96 L HA -0.216 4.124 4.340 0.000 0.000 0.210 96 L C 2.851 179.720 176.870 -0.002 0.000 1.092 96 L CA 1.618 56.459 54.840 0.002 0.000 0.759 96 L CB -0.447 41.615 42.059 0.005 0.000 0.903 96 L HN 0.509 nan 8.230 nan 0.000 0.435 97 Q N 0.310 120.092 119.800 -0.029 0.000 2.020 97 Q HA -0.187 4.153 4.340 0.000 0.000 0.198 97 Q C 2.180 178.147 176.000 -0.055 0.000 0.974 97 Q CA 1.644 57.434 55.803 -0.022 0.000 0.829 97 Q CB -0.123 28.602 28.738 -0.021 0.000 0.894 97 Q HN 0.401 nan 8.270 nan 0.000 0.433 98 Q N -0.295 119.383 119.800 -0.203 0.000 2.061 98 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 98 Q C 2.156 178.124 176.000 -0.054 0.000 0.984 98 Q CA 1.709 57.406 55.803 -0.178 0.000 0.846 98 Q CB -0.224 28.335 28.738 -0.299 0.000 0.902 98 Q HN 0.447 nan 8.270 nan 0.000 0.421 99 I N 0.655 121.239 120.570 0.024 0.000 2.361 99 I HA -0.280 3.890 4.170 0.000 0.000 0.251 99 I C 2.490 178.595 176.117 -0.020 0.000 1.133 99 I CA 1.086 62.413 61.300 0.044 0.000 1.413 99 I CB -0.178 37.860 38.000 0.063 0.000 1.073 99 I HN 0.157 nan 8.210 nan 0.000 0.424 100 K N 1.182 121.574 120.400 -0.012 0.000 2.155 100 K HA -0.150 4.170 4.320 0.000 0.000 0.203 100 K C 1.813 178.413 176.600 -0.000 0.000 1.052 100 K CA 1.214 57.494 56.287 -0.011 0.000 0.948 100 K CB 0.068 32.572 32.500 0.007 0.000 0.728 100 K HN 0.304 nan 8.250 nan 0.000 0.448 101 E N -0.027 120.182 120.200 0.015 0.000 2.274 101 E HA -0.079 4.271 4.350 0.000 0.000 0.194 101 E C 1.229 177.826 176.600 -0.006 0.000 0.996 101 E CA 0.442 56.855 56.400 0.022 0.000 0.840 101 E CB 0.289 30.025 29.700 0.060 0.000 0.772 101 E HN 0.179 nan 8.360 nan 0.000 0.491 102 R N -0.245 120.244 120.500 -0.018 0.000 2.334 102 R HA 0.105 4.445 4.340 0.000 0.000 0.220 102 R C 1.024 177.308 176.300 -0.027 0.000 0.917 102 R CA 0.540 56.625 56.100 -0.024 0.000 1.073 102 R CB -0.023 30.267 30.300 -0.018 0.000 1.056 102 R HN 0.183 nan 8.270 nan 0.000 0.506 103 G N 1.324 110.108 108.800 -0.028 0.000 2.296 103 G HA2 -0.364 3.596 3.960 0.000 0.000 0.282 103 G HA3 -0.364 3.596 3.960 0.000 0.000 0.282 103 G C 0.889 175.754 174.900 -0.058 0.000 1.014 103 G CA 0.631 45.710 45.100 -0.035 0.000 0.812 103 G HN 0.479 nan 8.290 nan 0.000 0.508 104 A N -0.932 121.836 122.820 -0.086 0.000 2.238 104 A HA 0.513 4.833 4.320 0.000 0.000 0.208 104 A C 2.289 179.758 177.584 -0.191 0.000 1.177 104 A CA 1.138 53.085 52.037 -0.150 0.000 0.804 104 A CB -0.095 18.776 19.000 -0.214 0.000 0.823 104 A HN 0.578 nan 8.150 nan 0.000 0.482 105 L N -0.371 120.773 121.223 -0.131 0.000 2.017 105 L HA -0.110 4.230 4.340 0.000 0.000 0.208 105 L C -0.486 176.333 176.870 -0.085 0.000 1.073 105 L CA 1.477 56.250 54.840 -0.111 0.000 0.745 105 L CB -1.390 40.630 42.059 -0.065 0.000 0.894 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 P HA -0.147 nan 4.420 nan 0.000 0.218 106 P C 1.770 179.037 177.300 -0.055 0.000 1.149 106 P CA 1.401 64.474 63.100 -0.046 0.000 0.817 106 P CB 0.040 31.719 31.700 -0.034 0.000 0.785 107 M N -1.543 118.009 119.600 -0.079 0.000 2.065 107 M HA -0.157 4.323 4.480 0.000 0.000 0.259 107 M C 2.071 178.311 176.300 -0.100 0.000 1.069 107 M CA 1.966 57.214 55.300 -0.087 0.000 1.110 107 M CB -1.064 31.472 32.600 -0.107 0.000 1.328 107 M HN -0.126 nan 8.290 nan 0.000 0.405 108 I N 0.358 120.837 120.570 -0.153 0.000 2.127 108 I HA -0.311 3.859 4.170 0.000 0.000 0.241 108 I C 1.921 178.039 176.117 0.003 0.000 1.075 108 I CA 1.369 62.600 61.300 -0.115 0.000 1.334 108 I CB -0.667 37.210 38.000 -0.205 0.000 1.040 108 I HN 0.244 nan 8.210 nan 0.000 0.405 109 D N 0.918 121.311 120.400 -0.011 0.000 2.133 109 D HA -0.223 4.417 4.640 0.000 0.000 0.192 109 D C 2.075 178.390 176.300 0.024 0.000 1.001 109 D CA 1.464 55.473 54.000 0.016 0.000 0.844 109 D CB -0.303 40.495 40.800 -0.003 0.000 0.944 109 D HN 0.469 nan 8.370 nan 0.000 0.447 110 R N -0.748 119.754 120.500 0.004 0.000 2.320 110 R HA 0.276 4.616 4.340 0.000 0.000 0.211 110 R C 1.324 177.631 176.300 0.012 0.000 0.931 110 R CA 0.749 56.853 56.100 0.006 0.000 1.071 110 R CB 0.036 30.332 30.300 -0.007 0.000 1.025 110 R HN 0.154 nan 8.270 nan 0.000 0.495 111 G N 0.845 109.659 108.800 0.022 0.000 2.241 111 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 111 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 111 G C -0.382 174.488 174.900 -0.051 0.000 0.998 111 G CA 0.136 45.248 45.100 0.020 0.000 0.621 111 G HN 0.431 nan 8.290 nan 0.000 0.519 112 D N 1.737 122.103 120.400 -0.057 0.000 2.545 112 D HA 0.289 4.929 4.640 0.000 0.000 0.227 112 D C 1.773 178.006 176.300 -0.111 0.000 1.150 112 D CA -0.320 53.638 54.000 -0.071 0.000 1.046 112 D CB 0.192 40.963 40.800 -0.049 0.000 1.098 112 D HN 0.201 nan 8.370 nan 0.000 0.502 113 I N 0.622 121.083 120.570 -0.181 0.000 2.500 113 I HA -0.099 4.072 4.170 0.000 0.000 0.252 113 I C 2.272 178.341 176.117 -0.080 0.000 1.142 113 I CA 0.601 61.757 61.300 -0.241 0.000 1.451 113 I CB -0.377 37.229 38.000 -0.657 0.000 1.093 113 I HN 0.155 nan 8.210 nan 0.000 0.430 114 R N 0.718 121.180 120.500 -0.063 0.000 2.096 114 R HA -0.154 4.186 4.340 0.000 0.000 0.235 114 R C 2.232 178.548 176.300 0.027 0.000 1.127 114 R CA 1.191 57.288 56.100 -0.006 0.000 0.968 114 R CB -0.170 30.124 30.300 -0.009 0.000 0.861 114 R HN 0.537 nan 8.270 nan 0.000 0.440 115 Q N -0.011 119.790 119.800 0.003 0.000 2.084 115 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 115 Q C 2.194 178.208 176.000 0.022 0.000 0.978 115 Q CA 1.492 57.299 55.803 0.006 0.000 0.844 115 Q CB -0.173 28.554 28.738 -0.018 0.000 0.898 115 Q HN 0.317 nan 8.270 nan 0.000 0.426 116 A N 1.361 124.184 122.820 0.004 0.000 1.877 116 A HA -0.176 4.144 4.320 0.000 0.000 0.216 116 A C 2.112 179.835 177.584 0.232 0.000 1.186 116 A CA 1.126 53.142 52.037 -0.035 0.000 0.620 116 A CB -0.714 18.109 19.000 -0.295 0.000 0.822 116 A HN 0.283 nan 8.150 nan 0.000 0.443 117 I N -0.326 120.469 120.570 0.375 0.000 2.091 117 I HA -0.314 3.856 4.170 0.000 0.000 0.239 117 I C 2.436 178.709 176.117 0.259 0.000 1.061 117 I CA 2.042 63.560 61.300 0.363 0.000 1.317 117 I CB -0.476 37.630 38.000 0.177 0.000 1.031 117 I HN 0.418 nan 8.210 nan 0.000 0.401 118 D N 0.520 121.015 120.400 0.158 0.000 2.104 118 D HA -0.243 4.397 4.640 0.000 0.000 0.194 118 D C 2.239 178.607 176.300 0.112 0.000 0.994 118 D CA 1.470 55.539 54.000 0.115 0.000 0.830 118 D CB 0.026 40.867 40.800 0.067 0.000 0.959 118 D HN 0.057 nan 8.370 nan 0.000 0.452 119 R N 0.216 120.775 120.500 0.099 0.000 2.091 119 R HA -0.093 4.248 4.340 0.000 0.000 0.238 119 R C 2.373 178.736 176.300 0.105 0.000 1.136 119 R CA 1.349 57.491 56.100 0.069 0.000 0.959 119 R CB -0.785 29.532 30.300 0.029 0.000 0.856 119 R HN 0.254 nan 8.270 nan 0.000 0.437 120 C N 0.278 119.707 119.300 0.215 0.000 2.562 120 C HA 0.100 4.560 4.460 0.000 0.000 0.266 120 C C 2.573 177.731 174.990 0.280 0.000 1.382 120 C CA 0.429 59.626 59.018 0.299 0.000 1.742 120 C CB -1.236 26.911 27.740 0.678 0.000 1.812 120 C HN 0.686 nan 8.230 nan 0.000 0.559 121 S N 3.898 119.742 115.700 0.239 0.000 2.378 121 S HA -0.296 4.174 4.470 0.000 0.000 0.229 121 S C 1.598 176.321 174.600 0.205 0.000 1.052 121 S CA 2.209 60.546 58.200 0.229 0.000 1.084 121 S CB -0.948 62.344 63.200 0.154 0.000 0.950 121 S HN 0.823 nan 8.310 nan 0.000 0.440 122 N N 1.660 120.426 118.700 0.110 0.000 2.635 122 N HA -0.063 4.677 4.740 0.000 0.000 0.191 122 N C 1.273 176.826 175.510 0.070 0.000 1.155 122 N CA 0.871 53.990 53.050 0.116 0.000 0.927 122 N CB -0.397 38.092 38.487 0.004 0.000 0.976 122 N HN 0.441 nan 8.380 nan 0.000 0.448 123 I N -1.225 119.270 120.570 -0.124 0.000 3.081 123 I HA 0.132 4.302 4.170 0.000 0.000 0.274 123 I C 0.305 175.986 176.117 -0.726 0.000 1.178 123 I CA 0.106 61.054 61.300 -0.585 0.000 1.460 123 I CB -0.420 36.935 38.000 -1.076 0.000 1.137 123 I HN 0.113 nan 8.210 nan 0.000 0.443 124 W N 0.813 122.192 121.300 0.132 0.000 2.554 124 W HA 0.486 5.146 4.660 0.000 0.000 0.324 124 W C 0.902 177.508 176.519 0.145 0.000 1.018 124 W CA -0.977 56.431 57.345 0.105 0.000 1.243 124 W CB 1.320 30.862 29.460 0.136 0.000 1.345 124 W HN -0.077 nan 8.180 nan 0.000 0.441 125 A N 2.003 124.959 122.820 0.228 0.000 2.125 125 A HA -0.171 4.149 4.320 0.000 0.000 0.219 125 A C 1.946 179.696 177.584 0.277 0.000 1.156 125 A CA 2.248 54.461 52.037 0.294 0.000 0.671 125 A CB -0.336 18.740 19.000 0.128 0.000 0.794 125 A HN 0.493 nan 8.150 nan 0.000 0.459 126 S N -0.913 114.958 115.700 0.285 0.000 2.528 126 S HA 0.253 4.723 4.470 0.000 0.000 0.219 126 S C 0.570 175.340 174.600 0.282 0.000 0.985 126 S CA -0.289 58.068 58.200 0.261 0.000 0.914 126 S CB -0.490 62.875 63.200 0.275 0.000 0.776 126 S HN 0.381 nan 8.310 nan 0.000 0.526 127 L N 2.564 123.969 121.223 0.302 0.000 2.397 127 L HA 0.349 4.689 4.340 0.000 0.000 0.271 127 L C -2.533 174.455 176.870 0.197 0.000 1.148 127 L CA -2.379 52.622 54.840 0.269 0.000 0.825 127 L CB 0.229 42.478 42.059 0.317 0.000 1.117 127 L HN -0.006 nan 8.230 nan 0.000 0.456 128 P HA 0.048 nan 4.420 nan 0.000 0.262 128 P C 0.682 178.035 177.300 0.088 0.000 1.199 128 P CA 0.609 63.764 63.100 0.093 0.000 0.763 128 P CB 0.668 32.419 31.700 0.084 0.000 0.790 129 G N 3.052 111.889 108.800 0.060 0.000 2.195 129 G HA2 -0.287 3.673 3.960 0.000 0.000 0.224 129 G HA3 -0.287 3.673 3.960 0.000 0.000 0.224 129 G C 1.184 176.115 174.900 0.052 0.000 0.990 129 G CA 0.317 45.444 45.100 0.045 0.000 0.639 129 G HN 0.621 nan 8.290 nan 0.000 0.514 130 A N 0.377 123.269 122.820 0.120 0.000 1.948 130 A HA 0.376 4.696 4.320 0.000 0.000 0.220 130 A C 2.984 180.535 177.584 -0.055 0.000 1.177 130 A CA 2.684 54.831 52.037 0.184 0.000 0.636 130 A CB -0.879 18.361 19.000 0.400 0.000 0.815 130 A HN 2.570 nan 8.150 nan 0.000 0.449 131 G N -3.007 105.766 108.800 -0.045 0.000 2.198 131 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 131 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 131 G C 0.190 174.925 174.900 -0.276 0.000 1.042 131 G CA 0.606 45.605 45.100 -0.167 0.000 0.791 131 G HN 0.629 nan 8.290 nan 0.000 0.502 132 Y N -0.232 120.091 120.300 0.039 0.000 2.468 132 Y HA 0.391 4.941 4.550 0.000 0.000 0.268 132 Y C 2.148 178.072 175.900 0.040 0.000 1.177 132 Y CA 0.332 58.459 58.100 0.045 0.000 1.265 132 Y CB 0.600 39.098 38.460 0.063 0.000 1.103 132 Y HN 0.920 nan 8.280 nan 0.000 0.522 133 G N -0.176 108.688 108.800 0.106 0.000 2.155 133 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 133 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 133 G C 0.302 175.252 174.900 0.084 0.000 0.983 133 G CA -0.025 45.116 45.100 0.070 0.000 0.676 133 G HN 0.245 nan 8.290 nan 0.000 0.528 134 Q N -1.058 118.813 119.800 0.119 0.000 2.222 134 Q HA 0.513 4.853 4.340 0.000 0.000 0.211 134 Q C 0.327 176.392 176.000 0.108 0.000 1.013 134 Q CA -1.058 54.822 55.803 0.127 0.000 0.993 134 Q CB 0.414 29.246 28.738 0.156 0.000 1.151 134 Q HN 0.441 nan 8.270 nan 0.000 0.544 135 F N 1.590 121.527 119.950 -0.023 0.000 2.490 135 F HA 0.065 4.592 4.527 0.000 0.000 0.357 135 F C -0.152 175.579 175.800 -0.115 0.000 1.166 135 F CA 0.034 57.987 58.000 -0.078 0.000 1.116 135 F CB 0.222 39.143 39.000 -0.131 0.000 1.171 135 F HN 0.290 nan 8.300 nan 0.000 0.576 136 E N 4.696 124.632 120.200 -0.440 0.000 2.242 136 E HA 0.189 4.539 4.350 0.000 0.000 0.275 136 E C -0.201 176.166 176.600 -0.389 0.000 1.002 136 E CA -0.858 55.408 56.400 -0.224 0.000 0.841 136 E CB 0.834 30.496 29.700 -0.064 0.000 1.109 136 E HN 0.556 nan 8.360 nan 0.000 0.394 137 H N 1.395 120.512 119.070 0.077 0.000 2.639 137 H HA 0.176 4.732 4.556 0.000 0.000 0.373 137 H C -0.174 175.225 175.328 0.118 0.000 1.372 137 H CA 0.228 56.392 56.048 0.193 0.000 1.448 137 H CB 0.676 30.630 29.762 0.321 0.000 1.544 137 H HN 0.238 nan 8.280 nan 0.000 0.615 138 K N 0.274 120.885 120.400 0.352 0.000 2.183 138 K HA 0.316 4.636 4.320 0.000 0.000 0.274 138 K C 0.733 177.439 176.600 0.177 0.000 1.009 138 K CA -0.327 56.078 56.287 0.196 0.000 0.888 138 K CB 1.616 34.215 32.500 0.165 0.000 1.078 138 K HN 0.609 nan 8.250 nan 0.000 0.459 139 A N 3.474 126.360 122.820 0.110 0.000 1.986 139 A HA -0.218 4.102 4.320 0.000 0.000 0.220 139 A C 1.283 178.889 177.584 0.037 0.000 1.171 139 A CA 1.775 53.855 52.037 0.073 0.000 0.640 139 A CB -0.264 18.765 19.000 0.049 0.000 0.811 139 A HN 0.831 nan 8.150 nan 0.000 0.451 140 D N -0.288 120.136 120.400 0.040 0.000 2.123 140 D HA -0.063 4.577 4.640 0.000 0.000 0.200 140 D C 2.082 178.373 176.300 -0.015 0.000 0.976 140 D CA 1.440 55.446 54.000 0.011 0.000 0.831 140 D CB -0.229 40.584 40.800 0.022 0.000 0.974 140 D HN 0.429 nan 8.370 nan 0.000 0.469 141 S N 1.027 116.746 115.700 0.031 0.000 2.399 141 S HA -0.060 4.410 4.470 0.000 0.000 0.231 141 S C 2.268 176.699 174.600 -0.281 0.000 1.022 141 S CA 0.482 58.663 58.200 -0.030 0.000 0.983 141 S CB -0.134 63.220 63.200 0.256 0.000 0.803 141 S HN 0.204 nan 8.310 nan 0.000 0.480 142 L N 0.862 122.028 121.223 -0.094 0.000 2.044 142 L HA -0.051 4.289 4.340 0.000 0.000 0.205 142 L C 2.147 178.936 176.870 -0.135 0.000 1.075 142 L CA 0.741 55.504 54.840 -0.129 0.000 0.747 142 L CB -0.451 41.635 42.059 0.045 0.000 0.903 142 L HN 0.271 nan 8.230 nan 0.000 0.435 143 I N 0.297 120.823 120.570 -0.073 0.000 2.226 143 I HA -0.255 3.915 4.170 0.000 0.000 0.245 143 I C 2.848 178.960 176.117 -0.008 0.000 1.100 143 I CA 1.622 62.905 61.300 -0.028 0.000 1.374 143 I CB -1.636 36.343 38.000 -0.033 0.000 1.057 143 I HN 0.180 nan 8.210 nan 0.000 0.413 144 A N 0.911 123.674 122.820 -0.095 0.000 1.883 144 A HA -0.210 4.110 4.320 0.000 0.000 0.217 144 A C 2.230 179.692 177.584 -0.202 0.000 1.186 144 A CA 1.606 53.567 52.037 -0.126 0.000 0.624 144 A CB -0.442 18.468 19.000 -0.151 0.000 0.822 144 A HN 0.221 nan 8.150 nan 0.000 0.444 145 K N -1.058 119.112 120.400 -0.382 0.000 2.209 145 K HA -0.082 4.238 4.320 0.000 0.000 0.204 145 K C 1.590 178.036 176.600 -0.256 0.000 1.048 145 K CA 1.098 57.083 56.287 -0.503 0.000 0.940 145 K CB -0.755 31.133 32.500 -1.020 0.000 0.729 145 K HN 0.597 nan 8.250 nan 0.000 0.451 146 F N 2.263 122.053 119.950 -0.267 0.000 2.113 146 F HA -0.144 4.383 4.527 0.000 0.000 0.297 146 F C 1.987 177.715 175.800 -0.119 0.000 1.103 146 F CA 1.509 59.410 58.000 -0.164 0.000 1.248 146 F CB 0.060 38.995 39.000 -0.108 0.000 0.999 146 F HN -0.107 nan 8.300 nan 0.000 0.475 147 K N 0.391 120.840 120.400 0.081 0.000 2.032 147 K HA -0.219 4.101 4.320 0.000 0.000 0.209 147 K C 1.817 178.346 176.600 -0.120 0.000 1.048 147 K CA 2.082 58.369 56.287 -0.000 0.000 0.927 147 K CB -0.485 32.032 32.500 0.027 0.000 0.712 147 K HN 0.498 nan 8.250 nan 0.000 0.441 148 E N 0.641 120.756 120.200 -0.141 0.000 2.268 148 E HA -0.113 4.237 4.350 0.000 0.000 0.195 148 E C 1.618 178.106 176.600 -0.187 0.000 0.995 148 E CA 0.816 57.126 56.400 -0.151 0.000 0.836 148 E CB -0.123 29.480 29.700 -0.162 0.000 0.763 148 E HN 0.262 nan 8.360 nan 0.000 0.491 149 A N 1.064 123.730 122.820 -0.257 0.000 2.235 149 A HA 0.282 4.602 4.320 0.000 0.000 0.208 149 A C 1.894 179.289 177.584 -0.316 0.000 1.172 149 A CA 0.712 52.569 52.037 -0.301 0.000 0.786 149 A CB -0.485 18.279 19.000 -0.393 0.000 0.804 149 A HN 0.399 nan 8.150 nan 0.000 0.479 150 G N -1.995 106.643 108.800 -0.270 0.000 2.176 150 G HA2 -0.078 3.882 3.960 0.000 0.000 0.253 150 G HA3 -0.078 3.882 3.960 0.000 0.000 0.253 150 G C 0.709 175.467 174.900 -0.237 0.000 0.979 150 G CA 0.246 45.221 45.100 -0.207 0.000 0.641 150 G HN 1.449 nan 8.290 nan 0.000 0.530 151 G N 0.239 108.758 108.800 -0.468 0.000 2.432 151 G HA2 0.567 4.527 3.960 0.000 0.000 0.257 151 G HA3 0.567 4.527 3.960 0.000 0.000 0.257 151 G C 0.370 175.327 174.900 0.095 0.000 1.238 151 G CA 0.798 45.671 45.100 -0.378 0.000 0.838 151 G HN 0.526 nan 8.290 nan 0.000 0.547 152 T N -0.101 114.567 114.554 0.191 0.000 2.816 152 T HA 0.522 4.872 4.350 0.000 0.000 0.282 152 T C 0.128 174.982 174.700 0.256 0.000 0.993 152 T CA -0.303 61.898 62.100 0.169 0.000 0.994 152 T CB 1.652 70.579 68.868 0.097 0.000 1.025 152 T HN 0.339 nan 8.240 nan 0.000 0.529 153 V N 0.704 120.700 119.914 0.137 0.000 3.188 153 V HA 0.784 4.904 4.120 0.000 0.000 0.305 153 V C -0.021 176.091 176.094 0.030 0.000 1.232 153 V CA -1.006 61.337 62.300 0.071 0.000 1.043 153 V CB 1.980 33.836 31.823 0.055 0.000 1.068 153 V HN 1.130 nan 8.190 nan 0.000 0.439 154 R N 0.000 120.501 120.500 0.001 0.000 2.786 154 R HA 0.000 4.340 4.340 0.000 0.000 0.208 154 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 154 R CB 0.000 30.302 30.300 0.004 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535