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 1n07_1_A DATA FIRST_RESID 9 DATA SEQUENCE RPEIVGPEKV QSPYPIRFEG KVVHGFGRGS KELGIPTANI SEDAIQELLR DATA SEQUENCE YRDSGVYFGY AMVQKRVFPM VMSVGWNPYY KNKLRSAEVH LIERQGEDFY DATA SEQUENCE EEIMRVIVLG YIRPELNYAG LDKLIEDIHT DIRVALNSMD RPSYSSYKKD DATA SEQUENCE PFFK 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.285 176.300 -0.026 0.000 0.893 9 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 9 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 10 P HA 0.231 nan 4.420 nan 0.000 0.277 10 P C -0.312 176.957 177.300 -0.051 0.000 1.240 10 P CA -0.332 62.748 63.100 -0.034 0.000 0.798 10 P CB 1.038 32.721 31.700 -0.027 0.000 0.979 11 E N 0.583 120.749 120.200 -0.056 0.000 2.489 11 E HA 0.166 4.575 4.350 0.098 0.000 0.193 11 E C 0.458 176.993 176.600 -0.108 0.000 1.057 11 E CA 0.149 56.505 56.400 -0.074 0.000 0.866 11 E CB 0.192 29.855 29.700 -0.061 0.000 0.916 11 E HN 0.382 nan 8.360 nan 0.000 0.500 12 I N 0.404 120.909 120.570 -0.107 0.000 2.787 12 I HA 0.197 4.426 4.170 0.098 0.000 0.294 12 I C -1.370 174.679 176.117 -0.113 0.000 1.365 12 I CA -1.011 60.199 61.300 -0.150 0.000 1.029 12 I CB 2.187 40.108 38.000 -0.132 0.000 1.313 12 I HN -0.224 nan 8.210 nan 0.000 0.431 13 V N 3.178 123.008 119.914 -0.139 0.000 3.102 13 V HA 1.083 5.262 4.120 0.098 0.000 0.312 13 V C 0.078 176.199 176.094 0.045 0.000 1.135 13 V CA 0.037 62.324 62.300 -0.022 0.000 1.022 13 V CB 0.965 32.808 31.823 0.033 0.000 1.056 13 V HN 1.699 nan 8.190 nan 0.000 0.436 14 G N 1.637 110.517 108.800 0.132 0.000 2.846 14 G HA2 -0.013 4.005 3.960 0.098 0.000 0.660 14 G HA3 -0.013 4.005 3.960 0.098 0.000 0.660 14 G C -2.303 172.707 174.900 0.183 0.000 1.464 14 G CA -0.190 45.036 45.100 0.209 0.000 0.891 14 G HN 1.121 nan 8.290 nan 0.000 0.552 15 P HA 0.314 nan 4.420 nan 0.000 0.274 15 P C 0.656 178.138 177.300 0.304 0.000 1.256 15 P CA -0.232 63.004 63.100 0.227 0.000 0.795 15 P CB 0.712 32.539 31.700 0.212 0.000 1.038 16 E N 0.033 120.371 120.200 0.231 0.000 2.204 16 E HA -0.076 4.332 4.350 0.098 0.000 0.195 16 E C 0.293 177.132 176.600 0.399 0.000 0.990 16 E CA 1.366 57.917 56.400 0.252 0.000 0.821 16 E CB 0.045 29.836 29.700 0.151 0.000 0.750 16 E HN 0.481 nan 8.360 nan 0.000 0.477 17 K N 0.469 121.056 120.400 0.311 0.000 2.316 17 K HA 0.340 4.718 4.320 0.098 0.000 0.251 17 K C -0.608 176.030 176.600 0.064 0.000 0.934 17 K CA -0.719 55.674 56.287 0.178 0.000 0.802 17 K CB 3.000 35.567 32.500 0.112 0.000 1.171 17 K HN -0.235 nan 8.250 nan 0.000 0.426 18 V N 3.470 123.243 119.914 -0.235 0.000 2.617 18 V HA -0.089 4.089 4.120 0.098 0.000 0.304 18 V C 0.160 176.254 176.094 -0.000 0.000 1.040 18 V CA 0.499 62.640 62.300 -0.264 0.000 1.149 18 V CB 0.034 31.661 31.823 -0.327 0.000 0.914 18 V HN 0.715 nan 8.190 nan 0.000 0.487 19 Q N 2.298 122.154 119.800 0.094 0.000 2.451 19 Q HA 0.482 4.881 4.340 0.098 0.000 0.281 19 Q C -0.174 175.871 176.000 0.075 0.000 1.099 19 Q CA -0.767 55.092 55.803 0.094 0.000 0.806 19 Q CB 2.294 31.099 28.738 0.112 0.000 1.419 19 Q HN 0.874 nan 8.270 nan 0.000 0.427 20 S N 0.871 116.565 115.700 -0.009 0.000 2.559 20 S HA 0.044 4.572 4.470 0.098 0.000 0.282 20 S C -1.483 172.975 174.600 -0.237 0.000 1.336 20 S CA -0.647 57.487 58.200 -0.110 0.000 1.037 20 S CB 0.079 63.228 63.200 -0.084 0.000 0.853 20 S HN 0.579 nan 8.310 nan 0.000 0.523 21 P HA 0.137 nan 4.420 nan 0.000 0.255 21 P C -0.712 176.336 177.300 -0.420 0.000 1.301 21 P CA 0.032 62.886 63.100 -0.410 0.000 0.817 21 P CB -0.251 31.209 31.700 -0.399 0.000 1.259 22 Y N 2.280 122.548 120.300 -0.054 0.000 2.307 22 Y HA 0.365 4.985 4.550 0.117 0.000 0.324 22 Y C -1.533 174.281 175.900 -0.145 0.000 1.238 22 Y CA -3.052 54.980 58.100 -0.113 0.000 1.280 22 Y CB -0.006 38.374 38.460 -0.133 0.000 1.248 22 Y HN -0.067 nan 8.280 nan 0.000 0.508 23 P HA 0.225 nan 4.420 nan 0.000 0.275 23 P C -0.837 176.440 177.300 -0.038 0.000 1.228 23 P CA 0.086 63.118 63.100 -0.113 0.000 0.786 23 P CB 1.330 32.826 31.700 -0.341 0.000 0.927 24 I N 2.847 123.427 120.570 0.018 0.000 2.418 24 I HA 0.390 4.619 4.170 0.098 0.000 0.287 24 I C 0.712 176.824 176.117 -0.007 0.000 1.008 24 I CA -0.745 60.563 61.300 0.013 0.000 1.104 24 I CB 1.738 39.785 38.000 0.079 0.000 1.264 24 I HN 0.154 nan 8.210 nan 0.000 0.438 25 R N 6.334 126.766 120.500 -0.114 0.000 2.604 25 R HA 0.850 5.248 4.340 0.098 0.000 0.287 25 R C -1.050 175.221 176.300 -0.047 0.000 0.970 25 R CA -0.645 55.280 56.100 -0.292 0.000 0.946 25 R CB 2.042 31.815 30.300 -0.879 0.000 1.127 25 R HN 0.597 nan 8.270 nan 0.000 0.473 26 F N -1.493 118.429 119.950 -0.048 0.000 2.978 26 F HA 0.424 5.008 4.527 0.097 0.000 0.324 26 F C -1.972 174.026 175.800 0.331 0.000 1.157 26 F CA -1.198 56.864 58.000 0.104 0.000 0.879 26 F CB 1.306 40.325 39.000 0.033 0.000 1.364 26 F HN 0.597 nan 8.300 nan 0.000 0.465 27 E N 0.822 121.357 120.200 0.557 0.000 2.392 27 E HA 0.751 5.160 4.350 0.098 0.000 0.279 27 E C -1.334 175.497 176.600 0.386 0.000 0.964 27 E CA -1.225 55.367 56.400 0.321 0.000 0.777 27 E CB 2.327 32.159 29.700 0.220 0.000 1.249 27 E HN 1.423 nan 8.360 nan 0.000 0.449 28 G N 1.125 110.084 108.800 0.265 0.000 2.673 28 G HA2 0.353 4.371 3.960 0.098 0.000 0.292 28 G HA3 0.353 4.371 3.960 0.098 0.000 0.292 28 G C -1.358 173.639 174.900 0.161 0.000 1.450 28 G CA -0.993 44.246 45.100 0.232 0.000 0.837 28 G HN 0.273 nan 8.290 nan 0.000 0.505 29 K N 0.420 120.904 120.400 0.139 0.000 2.218 29 K HA 0.374 4.752 4.320 0.098 0.000 0.276 29 K C -0.096 176.589 176.600 0.141 0.000 1.022 29 K CA -0.450 55.913 56.287 0.127 0.000 0.946 29 K CB 2.198 34.766 32.500 0.115 0.000 1.000 29 K HN 0.204 nan 8.250 nan 0.000 0.468 30 V N 4.551 124.558 119.914 0.155 0.000 2.427 30 V HA 0.064 4.242 4.120 0.098 0.000 0.268 30 V C 0.462 176.656 176.094 0.168 0.000 1.046 30 V CA -0.369 62.021 62.300 0.150 0.000 0.970 30 V CB 0.666 32.599 31.823 0.185 0.000 1.001 30 V HN 0.551 nan 8.190 nan 0.000 0.476 31 V N 2.339 122.345 119.914 0.153 0.000 3.204 31 V HA 0.639 4.817 4.120 0.098 0.000 0.316 31 V C -0.137 176.065 176.094 0.180 0.000 1.160 31 V CA -1.142 61.271 62.300 0.189 0.000 1.044 31 V CB 1.485 33.390 31.823 0.137 0.000 1.136 31 V HN 0.747 nan 8.190 nan 0.000 0.455 32 H N 0.430 119.536 119.070 0.060 0.000 2.732 32 H HA 0.555 5.172 4.556 0.102 0.000 0.351 32 H C 1.024 176.281 175.328 -0.119 0.000 1.090 32 H CA 1.469 57.506 56.048 -0.018 0.000 1.431 32 H CB 1.229 30.869 29.762 -0.203 0.000 1.447 32 H HN 1.086 nan 8.280 nan 0.000 0.582 33 G N 1.113 109.867 108.800 -0.078 0.000 2.679 33 G HA2 -0.048 3.971 3.960 0.098 0.000 0.158 33 G HA3 -0.048 3.971 3.960 0.098 0.000 0.158 33 G C -0.384 174.202 174.900 -0.524 0.000 1.702 33 G CA -0.102 44.719 45.100 -0.464 0.000 1.041 33 G HN 0.555 nan 8.290 nan 0.000 0.507 34 F N 0.314 120.356 119.950 0.153 0.000 2.841 34 F HA 0.487 5.073 4.527 0.097 0.000 0.358 34 F C 1.399 177.269 175.800 0.116 0.000 1.261 34 F CA -0.311 57.791 58.000 0.170 0.000 1.233 34 F CB 0.729 39.886 39.000 0.263 0.000 1.008 34 F HN 0.748 nan 8.300 nan 0.000 0.507 35 G N 0.682 109.589 108.800 0.179 0.000 2.454 35 G HA2 -0.360 3.659 3.960 0.098 0.000 0.225 35 G HA3 -0.360 3.659 3.960 0.098 0.000 0.225 35 G C 0.710 175.671 174.900 0.103 0.000 1.138 35 G CA -0.333 44.841 45.100 0.123 0.000 0.667 35 G HN 0.309 nan 8.290 nan 0.000 0.512 36 R N 2.424 122.997 120.500 0.122 0.000 2.474 36 R HA 0.452 4.850 4.340 0.098 0.000 0.339 36 R C 1.091 177.428 176.300 0.062 0.000 1.033 36 R CA 0.851 57.001 56.100 0.084 0.000 0.997 36 R CB -0.190 30.162 30.300 0.086 0.000 0.963 36 R HN 0.587 nan 8.270 nan 0.000 0.438 37 G N 2.413 111.244 108.800 0.052 0.000 2.439 37 G HA2 0.059 4.078 3.960 0.098 0.000 0.298 37 G HA3 0.059 4.078 3.960 0.098 0.000 0.298 37 G C 0.819 175.735 174.900 0.026 0.000 1.044 37 G CA -0.123 45.002 45.100 0.042 0.000 1.168 37 G HN 0.774 nan 8.290 nan 0.000 0.433 38 S N 2.352 118.061 115.700 0.015 0.000 2.470 38 S HA -0.026 4.503 4.470 0.098 0.000 0.225 38 S C 1.900 176.495 174.600 -0.008 0.000 1.006 38 S CA 0.296 58.495 58.200 -0.001 0.000 0.934 38 S CB 0.061 63.254 63.200 -0.011 0.000 0.778 38 S HN 0.533 nan 8.310 nan 0.000 0.517 39 K N 1.164 121.561 120.400 -0.006 0.000 2.074 39 K HA -0.146 4.233 4.320 0.098 0.000 0.209 39 K C 1.972 178.572 176.600 0.001 0.000 1.048 39 K CA 1.941 58.223 56.287 -0.009 0.000 0.926 39 K CB -0.187 32.304 32.500 -0.015 0.000 0.713 39 K HN 0.409 nan 8.250 nan 0.000 0.444 40 E N 0.473 120.677 120.200 0.007 0.000 2.152 40 E HA -0.098 4.311 4.350 0.098 0.000 0.192 40 E C 1.217 177.823 176.600 0.011 0.000 0.983 40 E CA 0.578 56.985 56.400 0.011 0.000 0.818 40 E CB -0.007 29.703 29.700 0.015 0.000 0.758 40 E HN 0.058 nan 8.360 nan 0.000 0.467 41 L N -0.115 121.112 121.223 0.007 0.000 2.675 41 L HA 0.178 4.576 4.340 0.098 0.000 0.238 41 L C 1.438 178.306 176.870 -0.003 0.000 1.155 41 L CA 1.106 55.948 54.840 0.003 0.000 0.881 41 L CB -0.906 41.152 42.059 -0.001 0.000 1.008 41 L HN 0.304 nan 8.230 nan 0.000 0.443 42 G N 0.702 109.504 108.800 0.003 0.000 2.168 42 G HA2 -0.317 3.702 3.960 0.098 0.000 0.263 42 G HA3 -0.317 3.702 3.960 0.098 0.000 0.263 42 G C 0.518 175.409 174.900 -0.014 0.000 0.977 42 G CA 0.576 45.686 45.100 0.016 0.000 0.659 42 G HN 0.509 nan 8.290 nan 0.000 0.533 43 I N -2.388 118.139 120.570 -0.071 0.000 2.867 43 I HA 0.434 4.662 4.170 0.098 0.000 0.282 43 I C -2.407 173.634 176.117 -0.127 0.000 1.437 43 I CA -2.758 58.422 61.300 -0.200 0.000 0.918 43 I CB 1.607 39.450 38.000 -0.261 0.000 1.612 43 I HN -0.109 nan 8.210 nan 0.000 0.592 44 P HA 0.105 nan 4.420 nan 0.000 0.267 44 P C -0.135 177.234 177.300 0.116 0.000 1.205 44 P CA 0.580 63.699 63.100 0.032 0.000 0.765 44 P CB 1.001 32.712 31.700 0.019 0.000 0.828 45 T N -0.171 114.401 114.554 0.029 0.000 2.824 45 T HA 0.655 5.064 4.350 0.098 0.000 0.282 45 T C -0.290 174.396 174.700 -0.023 0.000 0.993 45 T CA -0.984 61.146 62.100 0.050 0.000 0.967 45 T CB 1.315 70.204 68.868 0.034 0.000 0.960 45 T HN 0.378 nan 8.240 nan 0.000 0.441 46 A N 3.545 126.372 122.820 0.012 0.000 2.294 46 A HA 0.509 4.887 4.320 0.098 0.000 0.316 46 A C 0.331 177.927 177.584 0.020 0.000 1.359 46 A CA -0.762 51.264 52.037 -0.018 0.000 0.956 46 A CB -0.482 18.602 19.000 0.140 0.000 1.155 46 A HN 0.897 nan 8.150 nan 0.000 0.544 47 N N 3.036 121.719 118.700 -0.028 0.000 2.416 47 N HA 0.214 5.012 4.740 0.098 0.000 0.265 47 N C -0.280 175.255 175.510 0.041 0.000 1.195 47 N CA 0.065 53.099 53.050 -0.026 0.000 0.943 47 N CB -0.012 38.377 38.487 -0.164 0.000 1.115 47 N HN 0.577 nan 8.380 nan 0.000 0.481 48 I N 1.557 122.182 120.570 0.090 0.000 2.638 48 I HA 0.009 4.238 4.170 0.098 0.000 0.286 48 I C 0.911 177.097 176.117 0.114 0.000 1.088 48 I CA -0.446 60.936 61.300 0.136 0.000 1.397 48 I CB 0.889 39.016 38.000 0.211 0.000 1.414 48 I HN 0.454 nan 8.210 nan 0.000 0.566 49 S N 3.877 119.651 115.700 0.122 0.000 2.546 49 S HA -0.038 4.490 4.470 0.098 0.000 0.290 49 S C 1.395 176.043 174.600 0.080 0.000 1.262 49 S CA -0.355 57.907 58.200 0.103 0.000 1.083 49 S CB 0.131 63.393 63.200 0.103 0.000 0.859 49 S HN 0.715 nan 8.310 nan 0.000 0.495 50 E N 3.372 123.622 120.200 0.084 0.000 2.187 50 E HA -0.270 4.138 4.350 0.098 0.000 0.199 50 E C 0.727 177.342 176.600 0.025 0.000 1.004 50 E CA 1.973 58.410 56.400 0.062 0.000 0.813 50 E CB -0.531 29.224 29.700 0.091 0.000 0.736 50 E HN 0.896 nan 8.360 nan 0.000 0.468 51 D N 0.130 120.550 120.400 0.034 0.000 2.348 51 D HA 0.086 4.785 4.640 0.098 0.000 0.248 51 D C 1.034 177.339 176.300 0.009 0.000 1.142 51 D CA 0.642 54.653 54.000 0.019 0.000 0.904 51 D CB 0.660 41.478 40.800 0.030 0.000 0.901 51 D HN 0.325 nan 8.370 nan 0.000 0.523 52 A N 0.179 122.992 122.820 -0.011 0.000 2.548 52 A HA 0.309 4.687 4.320 0.098 0.000 0.236 52 A C 1.534 179.009 177.584 -0.182 0.000 1.246 52 A CA -0.195 51.822 52.037 -0.034 0.000 0.993 52 A CB -0.141 18.892 19.000 0.055 0.000 1.209 52 A HN 0.380 nan 8.150 nan 0.000 0.570 53 I N -4.840 115.610 120.570 -0.200 0.000 4.403 53 I HA 0.174 4.402 4.170 0.098 0.000 0.331 53 I C 1.520 177.510 176.117 -0.211 0.000 1.327 53 I CA -0.004 61.101 61.300 -0.324 0.000 1.175 53 I CB -0.071 37.718 38.000 -0.352 0.000 1.165 53 I HN -0.117 nan 8.210 nan 0.000 0.413 54 Q N 2.046 121.773 119.800 -0.121 0.000 2.047 54 Q HA -0.276 4.123 4.340 0.098 0.000 0.211 54 Q C 1.954 177.897 176.000 -0.095 0.000 1.005 54 Q CA 2.414 58.170 55.803 -0.079 0.000 0.866 54 Q CB -0.327 28.389 28.738 -0.036 0.000 0.938 54 Q HN 0.611 nan 8.270 nan 0.000 0.414 55 E N -0.110 120.043 120.200 -0.078 0.000 2.102 55 E HA -0.032 4.376 4.350 0.098 0.000 0.190 55 E C 1.818 178.386 176.600 -0.054 0.000 0.971 55 E CA 0.126 56.499 56.400 -0.046 0.000 0.821 55 E CB -0.278 29.421 29.700 -0.002 0.000 0.777 55 E HN 0.187 nan 8.360 nan 0.000 0.460 56 L N 0.017 121.177 121.223 -0.105 0.000 2.079 56 L HA -0.062 4.336 4.340 0.098 0.000 0.210 56 L C 1.408 178.194 176.870 -0.141 0.000 1.081 56 L CA 1.723 56.486 54.840 -0.128 0.000 0.752 56 L CB -0.015 41.910 42.059 -0.224 0.000 0.896 56 L HN 0.200 nan 8.230 nan 0.000 0.433 57 L N -1.649 119.455 121.223 -0.198 0.000 2.808 57 L HA 0.200 4.598 4.340 0.098 0.000 0.246 57 L C 2.142 178.886 176.870 -0.210 0.000 1.153 57 L CA -0.167 54.549 54.840 -0.208 0.000 0.956 57 L CB -0.217 41.668 42.059 -0.290 0.000 1.270 57 L HN 0.158 nan 8.230 nan 0.000 0.528 58 R N 0.829 121.195 120.500 -0.223 0.000 2.103 58 R HA -0.188 4.211 4.340 0.098 0.000 0.242 58 R C 0.746 176.770 176.300 -0.460 0.000 1.142 58 R CA 1.966 57.840 56.100 -0.376 0.000 0.960 58 R CB -0.021 29.918 30.300 -0.602 0.000 0.858 58 R HN 0.339 nan 8.270 nan 0.000 0.439 59 Y N -0.056 120.266 120.300 0.037 0.000 2.708 59 Y HA 0.331 4.940 4.550 0.098 0.000 0.287 59 Y C 0.133 176.042 175.900 0.015 0.000 1.145 59 Y CA -0.694 57.435 58.100 0.049 0.000 1.249 59 Y CB 0.385 38.860 38.460 0.026 0.000 1.152 59 Y HN -0.210 nan 8.280 nan 0.000 0.532 60 R N 0.323 120.857 120.500 0.056 0.000 2.596 60 R HA 0.252 4.650 4.340 0.098 0.000 0.267 60 R C -0.750 175.587 176.300 0.062 0.000 1.026 60 R CA -0.900 55.227 56.100 0.046 0.000 1.087 60 R CB 0.652 30.949 30.300 -0.005 0.000 1.132 60 R HN 0.119 nan 8.270 nan 0.000 0.531 61 D N 0.078 120.534 120.400 0.093 0.000 2.345 61 D HA 0.122 4.820 4.640 0.098 0.000 0.247 61 D C -0.182 176.243 176.300 0.207 0.000 1.108 61 D CA 0.461 54.499 54.000 0.063 0.000 0.894 61 D CB 0.747 41.409 40.800 -0.229 0.000 1.203 61 D HN 0.187 nan 8.370 nan 0.000 0.430 62 S N 0.387 116.173 115.700 0.143 0.000 2.585 62 S HA 0.678 5.206 4.470 0.098 0.000 0.273 62 S C 0.608 175.386 174.600 0.297 0.000 1.339 62 S CA 0.119 58.390 58.200 0.118 0.000 1.028 62 S CB 1.186 64.408 63.200 0.037 0.000 0.906 62 S HN 0.694 nan 8.310 nan 0.000 0.528 63 G N 0.169 109.123 108.800 0.257 0.000 2.320 63 G HA2 0.187 4.206 3.960 0.098 0.000 0.274 63 G HA3 0.187 4.206 3.960 0.098 0.000 0.274 63 G C -1.712 173.248 174.900 0.100 0.000 1.324 63 G CA -0.741 44.447 45.100 0.147 0.000 0.957 63 G HN 0.753 nan 8.290 nan 0.000 0.481 64 V N 0.941 120.753 119.914 -0.170 0.000 2.435 64 V HA 0.724 4.902 4.120 0.098 0.000 0.290 64 V C -0.498 175.489 176.094 -0.178 0.000 1.030 64 V CA -0.497 61.769 62.300 -0.057 0.000 0.881 64 V CB 0.891 32.663 31.823 -0.084 0.000 0.983 64 V HN 0.643 nan 8.190 nan 0.000 0.445 65 Y N 4.162 124.452 120.300 -0.016 0.000 2.772 65 Y HA 0.865 5.450 4.550 0.058 0.000 0.324 65 Y C -0.129 175.787 175.900 0.026 0.000 1.169 65 Y CA -1.157 56.920 58.100 -0.038 0.000 1.198 65 Y CB 1.640 40.090 38.460 -0.017 0.000 1.402 65 Y HN 0.655 nan 8.280 nan 0.000 0.577 66 F N -1.638 118.367 119.950 0.092 0.000 2.686 66 F HA 0.923 5.470 4.527 0.033 0.000 0.311 66 F C -0.309 175.462 175.800 -0.049 0.000 1.128 66 F CA -0.779 57.212 58.000 -0.015 0.000 0.946 66 F CB 1.500 40.451 39.000 -0.082 0.000 1.336 66 F HN 0.723 nan 8.300 nan 0.000 0.457 67 G N 0.414 109.287 108.800 0.122 0.000 2.491 67 G HA2 0.314 4.332 3.960 0.098 0.000 0.183 67 G HA3 0.314 4.332 3.960 0.098 0.000 0.183 67 G C -2.444 172.292 174.900 -0.273 0.000 1.221 67 G CA -0.802 44.271 45.100 -0.046 0.000 0.996 67 G HN 0.838 nan 8.290 nan 0.000 0.474 68 Y N 0.415 120.861 120.300 0.243 0.000 2.524 68 Y HA 0.784 5.426 4.550 0.153 0.000 0.344 68 Y C 0.518 176.581 175.900 0.272 0.000 1.012 68 Y CA -0.052 58.200 58.100 0.254 0.000 1.068 68 Y CB 2.529 41.199 38.460 0.350 0.000 1.249 68 Y HN 0.977 nan 8.280 nan 0.000 0.468 69 A N 3.007 125.971 122.820 0.241 0.000 2.475 69 A HA 0.821 5.200 4.320 0.098 0.000 0.301 69 A C -1.519 176.007 177.584 -0.096 0.000 1.059 69 A CA -0.797 51.312 52.037 0.120 0.000 0.710 69 A CB 1.861 20.889 19.000 0.048 0.000 1.288 69 A HN 0.809 nan 8.150 nan 0.000 0.408 70 M N 2.434 121.967 119.600 -0.112 0.000 2.395 70 M HA 0.746 5.285 4.480 0.098 0.000 0.307 70 M C -1.987 174.199 176.300 -0.191 0.000 1.091 70 M CA -0.708 54.446 55.300 -0.243 0.000 0.919 70 M CB 1.867 34.288 32.600 -0.298 0.000 1.662 70 M HN 0.923 nan 8.290 nan 0.000 0.440 71 V N 5.094 124.875 119.914 -0.221 0.000 3.000 71 V HA 0.335 4.513 4.120 0.098 0.000 0.300 71 V C -0.879 175.091 176.094 -0.207 0.000 1.251 71 V CA -0.048 62.080 62.300 -0.288 0.000 0.972 71 V CB 2.281 33.707 31.823 -0.662 0.000 1.065 71 V HN 1.031 nan 8.190 nan 0.000 0.431 72 Q N 4.526 124.242 119.800 -0.140 0.000 2.457 72 Q HA -0.194 4.204 4.340 0.098 0.000 0.283 72 Q C 0.336 176.288 176.000 -0.079 0.000 1.234 72 Q CA 0.866 56.627 55.803 -0.071 0.000 0.877 72 Q CB -0.728 27.993 28.738 -0.029 0.000 1.250 72 Q HN 0.747 nan 8.270 nan 0.000 0.481 73 K N -2.344 117.989 120.400 -0.112 0.000 3.281 73 K HA -0.195 4.184 4.320 0.098 0.000 0.295 73 K C -0.496 175.985 176.600 -0.198 0.000 1.233 73 K CA 1.340 57.548 56.287 -0.133 0.000 0.866 73 K CB -1.194 31.251 32.500 -0.092 0.000 1.265 73 K HN 0.538 nan 8.250 nan 0.000 0.482 74 R N -0.177 120.166 120.500 -0.261 0.000 2.628 74 R HA 0.550 4.949 4.340 0.098 0.000 0.288 74 R C -0.356 175.500 176.300 -0.739 0.000 0.980 74 R CA -0.917 54.889 56.100 -0.489 0.000 0.891 74 R CB 2.210 32.234 30.300 -0.459 0.000 1.188 74 R HN -0.131 nan 8.270 nan 0.000 0.450 75 V N 3.809 123.179 119.914 -0.906 0.000 2.435 75 V HA 0.577 4.755 4.120 0.098 0.000 0.290 75 V C -0.763 174.810 176.094 -0.868 0.000 1.030 75 V CA -0.431 61.370 62.300 -0.833 0.000 0.881 75 V CB 0.948 32.282 31.823 -0.815 0.000 0.983 75 V HN 0.530 nan 8.190 nan 0.000 0.445 76 F N 4.597 124.469 119.950 -0.129 0.000 2.599 76 F HA 0.629 5.202 4.527 0.076 0.000 0.311 76 F C -2.430 173.420 175.800 0.082 0.000 1.076 76 F CA -2.613 55.376 58.000 -0.019 0.000 0.937 76 F CB 2.055 41.000 39.000 -0.092 0.000 1.282 76 F HN 0.273 nan 8.300 nan 0.000 0.460 77 P HA 0.358 nan 4.420 nan 0.000 0.272 77 P C -1.039 176.256 177.300 -0.007 0.000 1.230 77 P CA -0.180 62.895 63.100 -0.041 0.000 0.788 77 P CB 1.445 33.116 31.700 -0.048 0.000 0.949 78 M N 1.015 120.587 119.600 -0.047 0.000 2.683 78 M HA 0.630 5.169 4.480 0.098 0.000 0.274 78 M C -1.603 174.744 176.300 0.077 0.000 1.272 78 M CA -1.200 54.109 55.300 0.014 0.000 0.833 78 M CB 1.597 34.212 32.600 0.024 0.000 1.708 78 M HN 0.070 nan 8.290 nan 0.000 0.463 79 V N -0.060 119.921 119.914 0.111 0.000 2.588 79 V HA 0.822 5.001 4.120 0.098 0.000 0.304 79 V C -0.905 175.279 176.094 0.149 0.000 1.042 79 V CA -0.624 61.764 62.300 0.148 0.000 0.877 79 V CB 1.608 33.514 31.823 0.139 0.000 0.996 79 V HN 1.157 nan 8.190 nan 0.000 0.425 80 M N 3.738 123.439 119.600 0.169 0.000 2.321 80 M HA 0.634 5.173 4.480 0.098 0.000 0.315 80 M C -0.574 175.841 176.300 0.193 0.000 1.052 80 M CA -0.250 55.151 55.300 0.167 0.000 0.936 80 M CB 2.061 34.755 32.600 0.157 0.000 1.639 80 M HN 0.876 nan 8.290 nan 0.000 0.433 81 S N 3.896 119.683 115.700 0.144 0.000 2.429 81 S HA 0.625 5.154 4.470 0.098 0.000 0.302 81 S C -1.131 173.533 174.600 0.107 0.000 1.115 81 S CA -0.601 57.676 58.200 0.128 0.000 1.095 81 S CB 0.656 63.908 63.200 0.087 0.000 0.987 81 S HN 0.569 nan 8.310 nan 0.000 0.474 82 V N 5.364 125.351 119.914 0.122 0.000 2.357 82 V HA 0.785 4.963 4.120 0.098 0.000 0.284 82 V C 0.894 176.933 176.094 -0.092 0.000 1.018 82 V CA -0.153 62.152 62.300 0.008 0.000 0.841 82 V CB 0.892 32.727 31.823 0.021 0.000 0.991 82 V HN 0.970 nan 8.190 nan 0.000 0.437 83 G N 3.129 111.818 108.800 -0.184 0.000 3.166 83 G HA2 0.681 4.699 3.960 0.098 0.000 0.267 83 G HA3 0.681 4.699 3.960 0.098 0.000 0.267 83 G C -2.022 172.615 174.900 -0.439 0.000 1.256 83 G CA -0.728 44.209 45.100 -0.273 0.000 0.859 83 G HN 0.520 nan 8.290 nan 0.000 0.590 84 W N -0.203 121.105 121.300 0.013 0.000 2.719 84 W HA 0.522 5.252 4.660 0.116 0.000 0.352 84 W C 0.124 176.613 176.519 -0.051 0.000 1.085 84 W CA -0.828 56.510 57.345 -0.011 0.000 1.187 84 W CB 1.453 30.901 29.460 -0.020 0.000 1.417 84 W HN 0.310 nan 8.180 nan 0.000 0.557 85 N N 3.201 122.041 118.700 0.234 0.000 2.470 85 N HA 0.121 4.919 4.740 0.098 0.000 0.268 85 N C -1.195 174.269 175.510 -0.077 0.000 1.136 85 N CA -1.144 51.922 53.050 0.027 0.000 0.961 85 N CB 1.500 40.089 38.487 0.169 0.000 1.067 85 N HN 0.175 nan 8.380 nan 0.000 0.468 86 P HA -0.036 nan 4.420 nan 0.000 0.227 86 P C 0.510 177.585 177.300 -0.375 0.000 1.161 86 P CA 0.884 63.747 63.100 -0.396 0.000 0.788 86 P CB 0.078 31.456 31.700 -0.537 0.000 0.822 87 Y N -0.874 119.305 120.300 -0.201 0.000 2.639 87 Y HA 0.036 4.644 4.550 0.097 0.000 0.297 87 Y C 0.739 176.186 175.900 -0.754 0.000 1.151 87 Y CA 0.278 58.109 58.100 -0.449 0.000 1.335 87 Y CB -1.034 37.113 38.460 -0.521 0.000 0.994 87 Y HN -0.031 nan 8.280 nan 0.000 0.548 88 Y N -1.930 118.397 120.300 0.044 0.000 2.553 88 Y HA 0.387 4.995 4.550 0.096 0.000 0.347 88 Y C 0.887 176.773 175.900 -0.025 0.000 1.019 88 Y CA -1.763 56.351 58.100 0.025 0.000 1.032 88 Y CB 1.465 39.950 38.460 0.043 0.000 1.284 88 Y HN -0.460 nan 8.280 nan 0.000 0.466 89 K N 0.970 121.441 120.400 0.119 0.000 1.995 89 K HA -0.025 4.353 4.320 0.098 0.000 0.207 89 K C -0.241 176.350 176.600 -0.015 0.000 1.041 89 K CA 0.923 57.221 56.287 0.019 0.000 0.942 89 K CB -0.457 32.047 32.500 0.006 0.000 0.731 89 K HN 0.785 nan 8.250 nan 0.000 0.439 90 N N 2.332 121.039 118.700 0.012 0.000 2.292 90 N HA -0.089 4.710 4.740 0.098 0.000 0.258 90 N C -0.982 174.489 175.510 -0.067 0.000 1.261 90 N CA 0.241 53.267 53.050 -0.040 0.000 0.845 90 N CB -0.128 38.350 38.487 -0.015 0.000 1.064 90 N HN -0.018 nan 8.380 nan 0.000 0.471 91 K N 1.615 121.899 120.400 -0.193 0.000 2.367 91 K HA -0.035 4.343 4.320 0.098 0.000 0.275 91 K C -0.473 176.172 176.600 0.075 0.000 1.125 91 K CA 0.306 56.406 56.287 -0.312 0.000 1.133 91 K CB -0.009 32.076 32.500 -0.692 0.000 0.875 91 K HN 0.535 nan 8.250 nan 0.000 0.467 92 L N 3.887 125.275 121.223 0.275 0.000 2.319 92 L HA 0.308 4.707 4.340 0.098 0.000 0.281 92 L C -0.238 176.871 176.870 0.399 0.000 1.005 92 L CA -1.127 53.875 54.840 0.269 0.000 0.828 92 L CB 1.045 43.198 42.059 0.156 0.000 1.227 92 L HN 0.479 nan 8.230 nan 0.000 0.415 93 R N 2.636 123.279 120.500 0.239 0.000 2.543 93 R HA 0.342 4.741 4.340 0.098 0.000 0.277 93 R C -0.534 175.762 176.300 -0.007 0.000 1.074 93 R CA 0.126 56.205 56.100 -0.035 0.000 1.076 93 R CB 0.901 31.097 30.300 -0.174 0.000 0.993 93 R HN 0.696 nan 8.270 nan 0.000 0.459 94 S N 1.317 116.980 115.700 -0.062 0.000 2.549 94 S HA 0.891 5.420 4.470 0.098 0.000 0.280 94 S C -1.382 173.215 174.600 -0.005 0.000 1.109 94 S CA -0.466 57.763 58.200 0.048 0.000 0.905 94 S CB 2.101 65.396 63.200 0.159 0.000 1.081 94 S HN 0.716 nan 8.310 nan 0.000 0.477 95 A N 1.773 124.621 122.820 0.047 0.000 2.488 95 A HA 0.791 5.169 4.320 0.098 0.000 0.298 95 A C -1.154 176.486 177.584 0.094 0.000 1.044 95 A CA -0.716 51.353 52.037 0.053 0.000 0.693 95 A CB 1.411 20.433 19.000 0.038 0.000 1.272 95 A HN 0.844 nan 8.150 nan 0.000 0.402 96 E N 0.882 121.141 120.200 0.098 0.000 2.256 96 E HA 0.546 4.955 4.350 0.098 0.000 0.268 96 E C -1.356 175.311 176.600 0.111 0.000 0.877 96 E CA -0.751 55.703 56.400 0.092 0.000 0.757 96 E CB 2.635 32.380 29.700 0.076 0.000 1.183 96 E HN 0.380 nan 8.360 nan 0.000 0.418 97 V N 2.364 122.346 119.914 0.113 0.000 2.513 97 V HA 0.267 4.446 4.120 0.098 0.000 0.299 97 V C -0.832 175.339 176.094 0.129 0.000 1.035 97 V CA -0.772 61.599 62.300 0.118 0.000 0.889 97 V CB 1.457 33.339 31.823 0.098 0.000 0.988 97 V HN 0.651 nan 8.190 nan 0.000 0.440 98 H N 4.663 123.759 119.070 0.044 0.000 2.587 98 H HA 0.565 5.172 4.556 0.085 0.000 0.325 98 H C -0.833 174.499 175.328 0.007 0.000 1.012 98 H CA -0.583 55.477 56.048 0.021 0.000 1.213 98 H CB 0.978 30.747 29.762 0.011 0.000 1.431 98 H HN 0.579 nan 8.280 nan 0.000 0.492 99 L N 6.818 127.686 121.223 -0.591 0.000 2.361 99 L HA 0.231 4.630 4.340 0.098 0.000 0.278 99 L C 0.158 176.596 176.870 -0.720 0.000 1.113 99 L CA -0.238 54.297 54.840 -0.508 0.000 0.849 99 L CB 0.463 42.189 42.059 -0.554 0.000 1.155 99 L HN 0.594 nan 8.230 nan 0.000 0.452 100 I N 3.603 123.973 120.570 -0.333 0.000 2.441 100 I HA 0.046 4.274 4.170 0.098 0.000 0.287 100 I C 0.519 176.593 176.117 -0.073 0.000 1.049 100 I CA -0.252 60.966 61.300 -0.137 0.000 1.381 100 I CB 0.505 38.511 38.000 0.009 0.000 1.409 100 I HN 0.721 nan 8.210 nan 0.000 0.523 101 E N 3.489 123.672 120.200 -0.029 0.000 2.240 101 E HA -0.236 4.172 4.350 0.098 0.000 0.194 101 E C -0.264 176.318 176.600 -0.030 0.000 1.385 101 E CA 0.337 56.741 56.400 0.007 0.000 0.686 101 E CB -0.658 29.081 29.700 0.064 0.000 1.125 101 E HN 0.507 nan 8.360 nan 0.000 0.359 102 R N 1.216 121.601 120.500 -0.192 0.000 2.803 102 R HA 0.472 4.871 4.340 0.098 0.000 0.276 102 R C -1.032 175.184 176.300 -0.140 0.000 0.978 102 R CA -0.557 55.343 56.100 -0.332 0.000 0.939 102 R CB 1.368 31.096 30.300 -0.954 0.000 1.179 102 R HN 0.151 nan 8.270 nan 0.000 0.472 103 Q N 1.389 121.157 119.800 -0.054 0.000 2.275 103 Q HA 0.543 4.942 4.340 0.098 0.000 0.266 103 Q C -1.002 175.009 176.000 0.018 0.000 1.002 103 Q CA -0.747 55.051 55.803 -0.007 0.000 0.761 103 Q CB 2.482 31.233 28.738 0.021 0.000 1.255 103 Q HN 0.962 nan 8.270 nan 0.000 0.446 104 G N 1.794 110.602 108.800 0.014 0.000 2.321 104 G HA2 0.178 4.197 3.960 0.098 0.000 0.296 104 G HA3 0.178 4.197 3.960 0.098 0.000 0.296 104 G C -1.362 173.560 174.900 0.036 0.000 1.287 104 G CA -0.824 44.301 45.100 0.041 0.000 0.846 104 G HN 0.457 nan 8.290 nan 0.000 0.508 105 E N -0.098 120.135 120.200 0.054 0.000 2.385 105 E HA 0.378 4.787 4.350 0.098 0.000 0.254 105 E C -0.515 176.090 176.600 0.009 0.000 1.228 105 E CA -0.598 55.821 56.400 0.032 0.000 0.956 105 E CB 0.629 30.356 29.700 0.046 0.000 1.116 105 E HN 0.368 nan 8.360 nan 0.000 0.507 106 D N -0.010 120.339 120.400 -0.085 0.000 2.360 106 D HA 0.099 4.798 4.640 0.098 0.000 0.242 106 D C -0.103 176.073 176.300 -0.207 0.000 1.184 106 D CA 0.209 54.005 54.000 -0.340 0.000 0.930 106 D CB 0.387 41.013 40.800 -0.291 0.000 1.161 106 D HN 0.373 nan 8.370 nan 0.000 0.447 107 F N -1.804 118.006 119.950 -0.233 0.000 2.790 107 F HA 0.329 4.908 4.527 0.087 0.000 0.371 107 F C -0.449 175.276 175.800 -0.125 0.000 1.293 107 F CA -1.221 56.698 58.000 -0.134 0.000 1.205 107 F CB -0.948 37.985 39.000 -0.112 0.000 1.047 107 F HN 0.066 nan 8.300 nan 0.000 0.510 108 Y N 1.561 121.799 120.300 -0.103 0.000 2.683 108 Y HA 0.170 4.783 4.550 0.106 0.000 0.340 108 Y C 1.191 177.116 175.900 0.041 0.000 1.245 108 Y CA 0.726 58.776 58.100 -0.082 0.000 1.485 108 Y CB 0.389 38.752 38.460 -0.162 0.000 1.328 108 Y HN 0.382 nan 8.280 nan 0.000 0.603 109 E N -1.151 119.192 120.200 0.240 0.000 3.801 109 E HA -0.230 4.178 4.350 0.098 0.000 0.319 109 E C -0.780 175.904 176.600 0.141 0.000 0.784 109 E CA 1.097 57.599 56.400 0.170 0.000 1.183 109 E CB -0.965 28.824 29.700 0.149 0.000 1.601 109 E HN 0.559 nan 8.360 nan 0.000 0.441 110 E N -0.142 120.155 120.200 0.161 0.000 2.242 110 E HA 0.359 4.767 4.350 0.098 0.000 0.275 110 E C 0.473 177.133 176.600 0.099 0.000 1.002 110 E CA -0.715 55.761 56.400 0.126 0.000 0.841 110 E CB 1.077 30.867 29.700 0.150 0.000 1.109 110 E HN 0.154 nan 8.360 nan 0.000 0.394 111 I N 2.950 123.553 120.570 0.055 0.000 2.452 111 I HA 0.103 4.331 4.170 0.098 0.000 0.287 111 I C 0.503 176.618 176.117 -0.003 0.000 1.079 111 I CA 0.168 61.493 61.300 0.042 0.000 1.387 111 I CB 0.400 38.418 38.000 0.029 0.000 1.404 111 I HN 0.291 nan 8.210 nan 0.000 0.522 112 M N 7.258 126.863 119.600 0.009 0.000 2.404 112 M HA 0.472 5.010 4.480 0.098 0.000 0.338 112 M C -0.868 175.403 176.300 -0.048 0.000 1.150 112 M CA -0.481 54.789 55.300 -0.049 0.000 1.016 112 M CB 1.182 33.760 32.600 -0.037 0.000 1.672 112 M HN 0.495 nan 8.290 nan 0.000 0.448 113 R N 2.957 123.409 120.500 -0.080 0.000 2.514 113 R HA 0.723 5.122 4.340 0.098 0.000 0.301 113 R C -1.513 174.801 176.300 0.022 0.000 0.962 113 R CA -0.783 55.266 56.100 -0.084 0.000 0.882 113 R CB 2.172 32.264 30.300 -0.346 0.000 1.143 113 R HN 0.516 nan 8.270 nan 0.000 0.452 114 V N 4.619 124.462 119.914 -0.119 0.000 2.680 114 V HA 0.514 4.692 4.120 0.098 0.000 0.309 114 V C -0.192 175.872 176.094 -0.051 0.000 1.052 114 V CA -0.741 61.439 62.300 -0.200 0.000 0.908 114 V CB 2.358 33.687 31.823 -0.823 0.000 1.001 114 V HN 0.650 nan 8.190 nan 0.000 0.431 115 I N 4.003 124.636 120.570 0.106 0.000 2.466 115 I HA 0.325 4.554 4.170 0.098 0.000 0.279 115 I C -0.583 175.555 176.117 0.035 0.000 1.033 115 I CA -0.668 60.667 61.300 0.058 0.000 1.123 115 I CB 1.885 39.941 38.000 0.093 0.000 1.237 115 I HN 0.291 nan 8.210 nan 0.000 0.460 116 V N 7.199 127.112 119.914 -0.001 0.000 2.455 116 V HA 0.150 4.328 4.120 0.098 0.000 0.273 116 V C 0.955 176.950 176.094 -0.165 0.000 1.045 116 V CA 0.038 62.310 62.300 -0.046 0.000 0.976 116 V CB 1.346 33.198 31.823 0.048 0.000 0.993 116 V HN 0.683 nan 8.190 nan 0.000 0.475 117 L N 3.959 124.925 121.223 -0.429 0.000 2.638 117 L HA 0.556 4.955 4.340 0.098 0.000 0.232 117 L C 0.981 177.201 176.870 -1.084 0.000 1.099 117 L CA 0.587 55.106 54.840 -0.534 0.000 0.883 117 L CB 0.507 42.478 42.059 -0.147 0.000 1.136 117 L HN 0.862 nan 8.230 nan 0.000 0.492 118 G N -1.773 106.004 108.800 -1.706 0.000 2.368 118 G HA2 0.223 4.242 3.960 0.098 0.000 0.293 118 G HA3 0.223 4.242 3.960 0.098 0.000 0.293 118 G C -2.514 171.819 174.900 -0.945 0.000 1.467 118 G CA -0.492 43.620 45.100 -1.648 0.000 0.804 118 G HN -0.276 nan 8.290 nan 0.000 0.535 119 Y N 0.366 120.354 120.300 -0.520 0.000 2.387 119 Y HA 0.716 5.325 4.550 0.098 0.000 0.336 119 Y C 0.946 176.782 175.900 -0.107 0.000 1.067 119 Y CA -0.840 57.002 58.100 -0.431 0.000 1.114 119 Y CB 1.410 39.669 38.460 -0.334 0.000 1.208 119 Y HN 0.391 nan 8.280 nan 0.000 0.458 120 I N 3.583 123.808 120.570 -0.575 0.000 3.132 120 I HA 0.194 4.422 4.170 0.098 0.000 0.255 120 I C -0.050 175.764 176.117 -0.505 0.000 1.118 120 I CA 0.133 61.237 61.300 -0.325 0.000 1.463 120 I CB 0.301 38.193 38.000 -0.179 0.000 1.356 120 I HN 0.565 nan 8.210 nan 0.000 0.463 121 R N 0.824 120.803 120.500 -0.869 0.000 2.728 121 R HA 0.411 4.809 4.340 0.098 0.000 0.274 121 R C -3.174 172.848 176.300 -0.464 0.000 1.032 121 R CA -1.411 54.380 56.100 -0.516 0.000 0.866 121 R CB 0.964 31.135 30.300 -0.216 0.000 1.263 121 R HN -0.271 nan 8.270 nan 0.000 0.475 122 P HA 0.084 nan 4.420 nan 0.000 0.276 122 P C -0.853 176.469 177.300 0.035 0.000 1.261 122 P CA -0.263 62.903 63.100 0.110 0.000 0.800 122 P CB 0.600 32.396 31.700 0.161 0.000 1.066 123 E N 0.989 121.234 120.200 0.075 0.000 2.265 123 E HA 0.157 4.566 4.350 0.098 0.000 0.272 123 E C -0.005 176.633 176.600 0.063 0.000 1.067 123 E CA -0.010 56.428 56.400 0.063 0.000 0.900 123 E CB 0.011 29.761 29.700 0.083 0.000 1.017 123 E HN 0.354 nan 8.360 nan 0.000 0.431 124 L N 3.324 124.575 121.223 0.048 0.000 2.349 124 L HA 0.139 4.538 4.340 0.098 0.000 0.275 124 L C 1.051 177.962 176.870 0.068 0.000 1.115 124 L CA -0.495 54.372 54.840 0.044 0.000 0.820 124 L CB 0.328 42.400 42.059 0.021 0.000 1.135 124 L HN 0.230 nan 8.230 nan 0.000 0.445 125 N N 1.486 120.224 118.700 0.062 0.000 2.357 125 N HA -0.119 4.680 4.740 0.098 0.000 0.257 125 N C -0.377 175.191 175.510 0.098 0.000 1.250 125 N CA 0.154 53.253 53.050 0.081 0.000 0.862 125 N CB 0.361 38.881 38.487 0.055 0.000 1.066 125 N HN 0.377 nan 8.380 nan 0.000 0.468 126 Y N 1.775 122.080 120.300 0.009 0.000 2.805 126 Y HA 0.021 4.628 4.550 0.095 0.000 0.331 126 Y C 0.464 176.364 175.900 0.001 0.000 1.241 126 Y CA -0.171 57.931 58.100 0.004 0.000 1.546 126 Y CB 0.278 38.741 38.460 0.005 0.000 1.248 126 Y HN 0.569 nan 8.280 nan 0.000 0.559 127 A N 4.943 127.430 122.820 -0.555 0.000 2.806 127 A HA 0.616 4.995 4.320 0.098 0.000 0.266 127 A C 0.415 177.677 177.584 -0.536 0.000 0.926 127 A CA 0.193 51.977 52.037 -0.422 0.000 1.068 127 A CB -0.631 18.250 19.000 -0.198 0.000 1.189 127 A HN 1.736 nan 8.150 nan 0.000 0.481 128 G N -0.966 107.230 108.800 -1.007 0.000 2.629 128 G HA2 0.132 4.151 3.960 0.098 0.000 0.686 128 G HA3 0.132 4.151 3.960 0.098 0.000 0.686 128 G C 0.181 174.851 174.900 -0.384 0.000 1.232 128 G CA -0.209 44.555 45.100 -0.560 0.000 0.803 128 G HN 1.074 nan 8.290 nan 0.000 0.638 129 L N 0.444 121.617 121.223 -0.083 0.000 2.005 129 L HA 0.123 4.521 4.340 0.098 0.000 0.207 129 L C 2.427 179.283 176.870 -0.024 0.000 1.072 129 L CA 3.019 57.879 54.840 0.033 0.000 0.744 129 L CB -0.762 41.336 42.059 0.066 0.000 0.895 129 L HN 0.671 nan 8.230 nan 0.000 0.433 130 D N -0.381 119.994 120.400 -0.042 0.000 2.104 130 D HA -0.197 4.501 4.640 0.098 0.000 0.194 130 D C 2.174 178.440 176.300 -0.057 0.000 0.994 130 D CA 1.018 54.995 54.000 -0.039 0.000 0.830 130 D CB -0.126 40.655 40.800 -0.031 0.000 0.959 130 D HN 0.164 nan 8.370 nan 0.000 0.452 131 K N 0.401 120.749 120.400 -0.086 0.000 2.097 131 K HA -0.086 4.292 4.320 0.098 0.000 0.206 131 K C 2.051 178.602 176.600 -0.081 0.000 1.049 131 K CA 0.290 56.525 56.287 -0.087 0.000 0.933 131 K CB -0.519 31.909 32.500 -0.120 0.000 0.717 131 K HN 0.169 nan 8.250 nan 0.000 0.442 132 L N 1.256 122.432 121.223 -0.078 0.000 2.141 132 L HA -0.119 4.279 4.340 0.098 0.000 0.209 132 L C 1.891 178.706 176.870 -0.092 0.000 1.094 132 L CA 1.369 56.190 54.840 -0.033 0.000 0.763 132 L CB -0.380 41.731 42.059 0.086 0.000 0.908 132 L HN 0.025 nan 8.230 nan 0.000 0.437 133 I N -0.003 120.492 120.570 -0.126 0.000 2.315 133 I HA -0.223 4.005 4.170 0.098 0.000 0.248 133 I C 2.515 178.424 176.117 -0.347 0.000 1.117 133 I CA 1.445 62.583 61.300 -0.271 0.000 1.404 133 I CB -1.340 36.557 38.000 -0.172 0.000 1.071 133 I HN 0.536 nan 8.210 nan 0.000 0.419 134 E N 1.133 121.254 120.200 -0.132 0.000 2.047 134 E HA -0.245 4.164 4.350 0.098 0.000 0.191 134 E C 1.609 178.178 176.600 -0.051 0.000 0.987 134 E CA 1.494 57.871 56.400 -0.038 0.000 0.799 134 E CB 0.073 29.764 29.700 -0.014 0.000 0.752 134 E HN 0.363 nan 8.360 nan 0.000 0.449 135 D N 0.721 121.078 120.400 -0.072 0.000 2.117 135 D HA -0.149 4.550 4.640 0.098 0.000 0.197 135 D C 2.122 178.381 176.300 -0.067 0.000 0.987 135 D CA 1.131 55.098 54.000 -0.056 0.000 0.829 135 D CB -0.188 40.584 40.800 -0.046 0.000 0.961 135 D HN 0.354 nan 8.370 nan 0.000 0.460 136 I N 0.589 121.083 120.570 -0.127 0.000 2.394 136 I HA -0.218 4.011 4.170 0.098 0.000 0.251 136 I C 2.220 178.288 176.117 -0.081 0.000 1.136 136 I CA 0.820 62.039 61.300 -0.134 0.000 1.425 136 I CB -0.218 37.654 38.000 -0.213 0.000 1.079 136 I HN 0.059 nan 8.210 nan 0.000 0.425 137 H N 0.361 119.402 119.070 -0.048 0.000 2.389 137 H HA -0.083 4.529 4.556 0.093 0.000 0.299 137 H C 2.416 177.720 175.328 -0.040 0.000 1.081 137 H CA 1.646 57.668 56.048 -0.043 0.000 1.345 137 H CB -0.647 29.091 29.762 -0.039 0.000 1.393 137 H HN 0.240 nan 8.280 nan 0.000 0.520 138 T N 1.045 115.645 114.554 0.077 0.000 2.821 138 T HA -0.113 4.296 4.350 0.098 0.000 0.267 138 T C 1.497 176.189 174.700 -0.014 0.000 1.046 138 T CA 1.352 63.462 62.100 0.017 0.000 1.139 138 T CB -0.163 68.702 68.868 -0.005 0.000 0.871 138 T HN 0.319 nan 8.240 nan 0.000 0.454 139 D N 1.127 121.518 120.400 -0.016 0.000 2.104 139 D HA -0.048 4.650 4.640 0.098 0.000 0.194 139 D C 2.023 178.310 176.300 -0.023 0.000 0.994 139 D CA 0.883 54.866 54.000 -0.028 0.000 0.830 139 D CB -0.371 40.420 40.800 -0.016 0.000 0.959 139 D HN 0.381 nan 8.370 nan 0.000 0.452 140 I N 0.321 120.901 120.570 0.017 0.000 2.286 140 I HA -0.217 4.011 4.170 0.098 0.000 0.248 140 I C 2.571 178.676 176.117 -0.020 0.000 1.115 140 I CA 0.802 62.121 61.300 0.032 0.000 1.392 140 I CB -0.191 37.866 38.000 0.095 0.000 1.065 140 I HN -0.063 nan 8.210 nan 0.000 0.418 141 R N 0.923 121.409 120.500 -0.025 0.000 2.092 141 R HA -0.109 4.290 4.340 0.098 0.000 0.231 141 R C 2.225 178.462 176.300 -0.105 0.000 1.119 141 R CA 1.234 57.303 56.100 -0.052 0.000 0.970 141 R CB -0.061 30.216 30.300 -0.037 0.000 0.864 141 R HN 0.140 nan 8.270 nan 0.000 0.440 142 V N 1.088 120.926 119.914 -0.126 0.000 2.358 142 V HA -0.163 4.016 4.120 0.098 0.000 0.246 142 V C 2.495 178.376 176.094 -0.356 0.000 1.047 142 V CA 1.790 63.968 62.300 -0.204 0.000 1.035 142 V CB -0.652 31.066 31.823 -0.176 0.000 0.658 142 V HN 0.537 nan 8.190 nan 0.000 0.452 143 A N 0.097 122.717 122.820 -0.333 0.000 1.883 143 A HA -0.172 4.206 4.320 0.098 0.000 0.217 143 A C 2.223 179.561 177.584 -0.409 0.000 1.186 143 A CA 1.906 53.647 52.037 -0.493 0.000 0.624 143 A CB -0.580 18.310 19.000 -0.184 0.000 0.822 143 A HN 0.493 nan 8.150 nan 0.000 0.444 144 L N -0.507 120.584 121.223 -0.220 0.000 1.989 144 L HA -0.260 4.139 4.340 0.098 0.000 0.211 144 L C 2.368 179.137 176.870 -0.169 0.000 1.071 144 L CA 1.969 56.722 54.840 -0.144 0.000 0.749 144 L CB -0.896 41.118 42.059 -0.075 0.000 0.890 144 L HN 0.509 nan 8.230 nan 0.000 0.431 145 N N -0.693 117.893 118.700 -0.190 0.000 2.149 145 N HA -0.163 4.635 4.740 0.098 0.000 0.188 145 N C 1.882 177.239 175.510 -0.256 0.000 1.019 145 N CA 1.331 54.273 53.050 -0.180 0.000 0.857 145 N CB -0.038 38.350 38.487 -0.165 0.000 0.997 145 N HN 0.227 nan 8.380 nan 0.000 0.426 146 S N 0.625 116.067 115.700 -0.430 0.000 2.395 146 S HA 0.068 4.597 4.470 0.098 0.000 0.225 146 S C 1.651 175.920 174.600 -0.551 0.000 1.027 146 S CA 0.813 58.641 58.200 -0.621 0.000 0.965 146 S CB 0.051 62.579 63.200 -1.120 0.000 0.812 146 S HN 0.304 nan 8.310 nan 0.000 0.482 147 M N 1.025 120.426 119.600 -0.332 0.000 2.561 147 M HA 0.105 4.644 4.480 0.098 0.000 0.238 147 M C 0.975 177.334 176.300 0.098 0.000 1.131 147 M CA 0.341 55.641 55.300 -0.001 0.000 1.046 147 M CB -0.088 32.540 32.600 0.047 0.000 1.532 147 M HN 0.055 nan 8.290 nan 0.000 0.497 148 D N 1.125 121.520 120.400 -0.008 0.000 2.363 148 D HA -0.003 4.695 4.640 0.098 0.000 0.220 148 D C 0.247 176.587 176.300 0.067 0.000 0.994 148 D CA 0.439 54.460 54.000 0.034 0.000 0.890 148 D CB 0.412 41.205 40.800 -0.013 0.000 0.906 148 D HN 0.204 nan 8.370 nan 0.000 0.530 149 R N 0.262 120.813 120.500 0.086 0.000 2.357 149 R HA 0.242 4.640 4.340 0.098 0.000 0.296 149 R C -1.639 174.806 176.300 0.243 0.000 1.052 149 R CA -1.506 54.683 56.100 0.148 0.000 0.988 149 R CB 0.740 31.128 30.300 0.147 0.000 1.025 149 R HN -0.034 nan 8.270 nan 0.000 0.469 150 P HA -0.345 nan 4.420 nan 0.000 0.219 150 P C 1.373 178.788 177.300 0.191 0.000 1.161 150 P CA 1.614 64.806 63.100 0.154 0.000 0.909 150 P CB 0.135 31.898 31.700 0.104 0.000 0.793 151 S N -2.657 113.177 115.700 0.223 0.000 2.383 151 S HA -0.219 4.309 4.470 0.098 0.000 0.229 151 S C 1.832 176.578 174.600 0.243 0.000 1.030 151 S CA 1.312 59.620 58.200 0.180 0.000 1.002 151 S CB -0.903 62.383 63.200 0.144 0.000 0.829 151 S HN 0.057 nan 8.310 nan 0.000 0.467 152 Y N 1.851 122.335 120.300 0.307 0.000 2.201 152 Y HA 0.037 4.637 4.550 0.083 0.000 0.292 152 Y C 3.130 179.330 175.900 0.500 0.000 1.119 152 Y CA 1.187 59.543 58.100 0.426 0.000 1.127 152 Y CB -0.927 37.735 38.460 0.336 0.000 1.019 152 Y HN 0.428 nan 8.280 nan 0.000 0.514 153 S N -0.451 115.557 115.700 0.514 0.000 2.440 153 S HA -0.215 4.313 4.470 0.098 0.000 0.238 153 S C 2.038 176.721 174.600 0.138 0.000 1.010 153 S CA 1.200 59.617 58.200 0.361 0.000 0.972 153 S CB -1.021 62.327 63.200 0.246 0.000 0.774 153 S HN 0.494 nan 8.310 nan 0.000 0.501 154 S N 0.202 115.970 115.700 0.114 0.000 2.453 154 S HA -0.011 4.517 4.470 0.098 0.000 0.231 154 S C 1.437 175.967 174.600 -0.117 0.000 1.005 154 S CA 0.191 58.366 58.200 -0.042 0.000 0.949 154 S CB -0.989 62.150 63.200 -0.101 0.000 0.774 154 S HN 0.594 nan 8.310 nan 0.000 0.510 155 Y N 1.779 122.082 120.300 0.005 0.000 2.639 155 Y HA 0.181 4.795 4.550 0.108 0.000 0.297 155 Y C 2.320 178.176 175.900 -0.073 0.000 1.151 155 Y CA 0.823 58.931 58.100 0.014 0.000 1.335 155 Y CB -0.137 38.420 38.460 0.162 0.000 0.994 155 Y HN 0.286 nan 8.280 nan 0.000 0.548 156 K N 0.721 120.951 120.400 -0.284 0.000 2.432 156 K HA -0.058 4.320 4.320 0.098 0.000 0.196 156 K C 0.655 177.213 176.600 -0.070 0.000 1.038 156 K CA 0.827 56.832 56.287 -0.470 0.000 0.986 156 K CB 0.122 32.214 32.500 -0.681 0.000 0.782 156 K HN 0.221 nan 8.250 nan 0.000 0.485 157 K N 0.767 121.164 120.400 -0.006 0.000 2.537 157 K HA 0.066 4.444 4.320 0.098 0.000 0.206 157 K C -0.808 175.821 176.600 0.048 0.000 1.041 157 K CA -0.251 56.047 56.287 0.018 0.000 1.090 157 K CB 0.597 33.069 32.500 -0.046 0.000 0.833 157 K HN 0.084 nan 8.250 nan 0.000 0.493 158 D N 1.814 122.280 120.400 0.110 0.000 2.488 158 D HA -0.009 4.689 4.640 0.098 0.000 0.238 158 D C -1.602 174.708 176.300 0.017 0.000 1.138 158 D CA -1.491 52.507 54.000 -0.004 0.000 0.873 158 D CB 1.132 41.888 40.800 -0.072 0.000 1.183 158 D HN -0.141 nan 8.370 nan 0.000 0.458 159 P HA -0.143 nan 4.420 nan 0.000 0.218 159 P C 0.940 178.284 177.300 0.074 0.000 1.146 159 P CA 0.675 63.794 63.100 0.032 0.000 0.813 159 P CB -0.009 31.702 31.700 0.019 0.000 0.778 160 F N -0.991 118.861 119.950 -0.162 0.000 2.333 160 F HA -0.081 4.495 4.527 0.082 0.000 0.300 160 F C 1.576 177.305 175.800 -0.118 0.000 1.083 160 F CA 1.118 58.997 58.000 -0.202 0.000 1.395 160 F CB -0.808 37.979 39.000 -0.356 0.000 1.056 160 F HN -0.104 nan 8.300 nan 0.000 0.529 161 F N -0.756 119.162 119.950 -0.054 0.000 2.765 161 F HA 0.092 4.662 4.527 0.072 0.000 0.302 161 F C 1.255 176.969 175.800 -0.144 0.000 1.111 161 F CA -0.604 57.294 58.000 -0.170 0.000 1.359 161 F CB -0.064 38.870 39.000 -0.111 0.000 1.097 161 F HN -0.289 nan 8.300 nan 0.000 0.577 162 K N 0.000 120.440 120.400 0.067 0.000 2.780 162 K HA 0.000 4.379 4.320 0.098 0.000 0.191 162 K CA 0.000 56.298 56.287 0.018 0.000 0.838 162 K CB 0.000 32.511 32.500 0.019 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543