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 1tmk_1_B DATA FIRST_RESID 3 DATA SEQUENCE GRGKLILIEG LDRTGKTTQC NILYKKLQPN CKLLKFPERS TRIGGLINEY DATA SEQUENCE LTDDSFQLSD QAIHLLFSAN RWEIVDKIKK DLLEGKNIVM DRYVYSGVAY DATA SEQUENCE SAAKGTNGMD LDWCLQPDVG LLKPDLTLFL STQXXXXXXX XXXFGDERYE DATA SEQUENCE TVKFQEKVKQ TFMKLLDKEI RKGDESITIV DVTNKGIQEV EALIWQIVEP DATA SEQUENCE VLSTHIDHDK FSFF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 3 G C 0.000 174.691 174.900 -0.349 0.000 0.946 3 G CA 0.000 45.104 45.100 0.007 0.000 0.502 4 R N 0.249 120.337 120.500 -0.686 0.000 2.528 4 R HA 0.644 5.014 4.340 0.050 0.000 0.271 4 R C 0.684 176.815 176.300 -0.283 0.000 1.056 4 R CA 0.150 55.877 56.100 -0.623 0.000 1.117 4 R CB 0.629 30.533 30.300 -0.661 0.000 1.085 4 R HN 0.833 nan 8.270 nan 0.000 0.530 5 G N 1.339 110.053 108.800 -0.143 0.000 2.664 5 G HA2 0.173 4.163 3.960 0.050 0.000 0.242 5 G HA3 0.173 4.163 3.960 0.050 0.000 0.242 5 G C -0.832 174.020 174.900 -0.080 0.000 1.225 5 G CA -0.606 44.452 45.100 -0.069 0.000 0.849 5 G HN 0.438 nan 8.290 nan 0.000 0.581 6 K N -0.777 119.590 120.400 -0.055 0.000 2.110 6 K HA 0.480 4.830 4.320 0.050 0.000 0.263 6 K C -0.507 176.077 176.600 -0.026 0.000 0.975 6 K CA -0.675 55.577 56.287 -0.059 0.000 0.895 6 K CB 1.842 34.304 32.500 -0.064 0.000 1.060 6 K HN 0.242 nan 8.250 nan 0.000 0.448 7 L N 4.311 125.517 121.223 -0.029 0.000 2.272 7 L HA 0.407 4.777 4.340 0.050 0.000 0.284 7 L C -1.359 175.494 176.870 -0.029 0.000 1.045 7 L CA -0.272 54.551 54.840 -0.028 0.000 0.842 7 L CB 0.259 42.300 42.059 -0.030 0.000 1.224 7 L HN 0.476 nan 8.230 nan 0.000 0.430 8 I N 5.898 126.458 120.570 -0.017 0.000 2.321 8 I HA 0.297 4.497 4.170 0.050 0.000 0.291 8 I C -0.344 175.781 176.117 0.013 0.000 0.998 8 I CA -0.689 60.613 61.300 0.002 0.000 1.227 8 I CB 1.310 39.319 38.000 0.015 0.000 1.368 8 I HN 0.435 nan 8.210 nan 0.000 0.466 9 L N 8.364 129.615 121.223 0.046 0.000 2.317 9 L HA 0.623 4.993 4.340 0.050 0.000 0.281 9 L C -0.721 176.215 176.870 0.109 0.000 1.024 9 L CA -0.125 54.769 54.840 0.089 0.000 0.810 9 L CB 1.393 43.556 42.059 0.173 0.000 1.240 9 L HN 0.388 nan 8.230 nan 0.000 0.427 10 I N 4.854 125.490 120.570 0.110 0.000 2.411 10 I HA 0.407 4.607 4.170 0.050 0.000 0.284 10 I C -0.337 175.851 176.117 0.119 0.000 1.012 10 I CA -0.533 60.819 61.300 0.087 0.000 1.119 10 I CB 1.418 39.447 38.000 0.048 0.000 1.261 10 I HN 0.579 nan 8.210 nan 0.000 0.448 11 E N 3.955 124.231 120.200 0.127 0.000 2.264 11 E HA 0.858 5.238 4.350 0.050 0.000 0.260 11 E C -0.110 176.412 176.600 -0.131 0.000 0.961 11 E CA -0.552 55.952 56.400 0.174 0.000 0.834 11 E CB 2.746 32.684 29.700 0.395 0.000 1.230 11 E HN 0.810 nan 8.360 nan 0.000 0.412 12 G N -0.021 108.653 108.800 -0.210 0.000 2.352 12 G HA2 0.206 4.196 3.960 0.050 0.000 0.302 12 G HA3 0.206 4.196 3.960 0.050 0.000 0.302 12 G C -1.604 173.225 174.900 -0.119 0.000 1.370 12 G CA -0.986 43.735 45.100 -0.631 0.000 0.918 12 G HN 0.208 nan 8.290 nan 0.000 0.610 13 L N 0.425 121.590 121.223 -0.097 0.000 2.466 13 L HA 0.349 4.719 4.340 0.050 0.000 0.257 13 L C 0.452 177.460 176.870 0.230 0.000 1.189 13 L CA 0.038 55.006 54.840 0.214 0.000 0.813 13 L CB 0.442 42.589 42.059 0.145 0.000 1.118 13 L HN 0.558 nan 8.230 nan 0.000 0.471 14 D N 2.122 122.740 120.400 0.363 0.000 2.412 14 D HA 0.338 5.008 4.640 0.050 0.000 0.257 14 D C -0.397 176.075 176.300 0.285 0.000 1.217 14 D CA 0.245 54.443 54.000 0.328 0.000 0.897 14 D CB 0.097 41.136 40.800 0.398 0.000 1.132 14 D HN 0.295 nan 8.370 nan 0.000 0.493 15 R N 1.099 121.707 120.500 0.180 0.000 2.926 15 R HA -0.105 4.265 4.340 0.050 0.000 0.276 15 R C 0.230 176.546 176.300 0.027 0.000 0.997 15 R CA 0.862 57.023 56.100 0.103 0.000 0.652 15 R CB -2.724 27.639 30.300 0.105 0.000 1.413 15 R HN 0.677 nan 8.270 nan 0.000 0.405 16 T N -4.277 110.277 114.554 0.001 0.000 3.130 16 T HA 0.435 4.815 4.350 0.050 0.000 0.288 16 T C 1.244 175.912 174.700 -0.053 0.000 0.936 16 T CA 0.476 62.543 62.100 -0.055 0.000 0.897 16 T CB 1.313 70.103 68.868 -0.130 0.000 1.178 16 T HN 1.193 nan 8.240 nan 0.000 0.543 17 G N 2.356 111.144 108.800 -0.020 0.000 2.157 17 G HA2 -0.336 3.654 3.960 0.050 0.000 0.239 17 G HA3 -0.336 3.654 3.960 0.050 0.000 0.239 17 G C 0.764 175.656 174.900 -0.013 0.000 0.982 17 G CA 0.722 45.814 45.100 -0.014 0.000 0.650 17 G HN 0.711 nan 8.290 nan 0.000 0.527 18 K N 0.080 120.469 120.400 -0.019 0.000 2.001 18 K HA -0.149 4.201 4.320 0.050 0.000 0.214 18 K C 2.428 179.038 176.600 0.016 0.000 1.050 18 K CA 2.340 58.621 56.287 -0.011 0.000 0.934 18 K CB -0.518 31.977 32.500 -0.008 0.000 0.718 18 K HN 0.322 nan 8.250 nan 0.000 0.443 19 T N 0.493 115.062 114.554 0.026 0.000 2.708 19 T HA -0.114 4.266 4.350 0.050 0.000 0.266 19 T C 1.864 176.580 174.700 0.027 0.000 1.037 19 T CA 1.935 64.052 62.100 0.028 0.000 1.146 19 T CB -0.514 68.373 68.868 0.031 0.000 0.865 19 T HN 0.407 nan 8.240 nan 0.000 0.435 20 T N 2.274 116.843 114.554 0.025 0.000 2.720 20 T HA -0.126 4.254 4.350 0.050 0.000 0.268 20 T C 2.153 176.871 174.700 0.030 0.000 1.037 20 T CA 0.987 63.102 62.100 0.025 0.000 1.144 20 T CB -0.243 68.635 68.868 0.017 0.000 0.864 20 T HN 0.314 nan 8.240 nan 0.000 0.444 21 Q N 0.201 120.017 119.800 0.027 0.000 2.167 21 Q HA -0.024 4.346 4.340 0.050 0.000 0.202 21 Q C 2.745 178.781 176.000 0.059 0.000 0.970 21 Q CA 0.865 56.690 55.803 0.037 0.000 0.855 21 Q CB -0.899 27.855 28.738 0.027 0.000 0.911 21 Q HN 0.571 nan 8.270 nan 0.000 0.438 22 C N 1.262 120.595 119.300 0.054 0.000 2.453 22 C HA -0.083 4.407 4.460 0.050 0.000 0.277 22 C C 2.415 177.469 174.990 0.108 0.000 1.262 22 C CA 0.630 59.688 59.018 0.066 0.000 1.718 22 C CB -1.075 26.684 27.740 0.032 0.000 2.031 22 C HN 0.526 nan 8.230 nan 0.000 0.480 23 N N 1.316 120.074 118.700 0.097 0.000 2.069 23 N HA -0.072 4.698 4.740 0.050 0.000 0.191 23 N C 1.473 177.069 175.510 0.144 0.000 1.031 23 N CA 1.325 54.467 53.050 0.153 0.000 0.852 23 N CB -0.532 38.014 38.487 0.098 0.000 1.018 23 N HN 0.488 nan 8.380 nan 0.000 0.423 24 I N 0.030 120.647 120.570 0.079 0.000 2.179 24 I HA -0.237 3.963 4.170 0.050 0.000 0.242 24 I C 2.070 178.211 176.117 0.041 0.000 1.088 24 I CA 0.688 62.010 61.300 0.036 0.000 1.357 24 I CB -0.188 37.823 38.000 0.018 0.000 1.051 24 I HN 0.089 nan 8.210 nan 0.000 0.409 25 L N 0.183 121.463 121.223 0.095 0.000 2.046 25 L HA -0.275 4.095 4.340 0.050 0.000 0.208 25 L C 2.469 179.427 176.870 0.147 0.000 1.077 25 L CA 1.917 56.839 54.840 0.136 0.000 0.747 25 L CB -1.050 41.110 42.059 0.168 0.000 0.896 25 L HN 0.274 nan 8.230 nan 0.000 0.432 26 Y N 0.668 120.986 120.300 0.029 0.000 2.097 26 Y HA -0.304 4.284 4.550 0.063 0.000 0.282 26 Y C 2.481 178.384 175.900 0.005 0.000 1.152 26 Y CA 2.207 60.317 58.100 0.017 0.000 1.136 26 Y CB -0.499 37.964 38.460 0.004 0.000 0.975 26 Y HN 0.177 nan 8.280 nan 0.000 0.498 27 K N 0.091 120.333 120.400 -0.263 0.000 2.103 27 K HA -0.207 4.143 4.320 0.050 0.000 0.207 27 K C 2.296 178.758 176.600 -0.230 0.000 1.048 27 K CA 1.722 57.799 56.287 -0.349 0.000 0.930 27 K CB -0.193 32.200 32.500 -0.178 0.000 0.716 27 K HN 0.272 nan 8.250 nan 0.000 0.444 28 K N 0.737 121.050 120.400 -0.146 0.000 2.155 28 K HA -0.023 4.327 4.320 0.050 0.000 0.203 28 K C 1.553 178.096 176.600 -0.094 0.000 1.052 28 K CA 0.752 56.947 56.287 -0.154 0.000 0.948 28 K CB 0.158 32.534 32.500 -0.207 0.000 0.728 28 K HN 0.101 nan 8.250 nan 0.000 0.448 29 L N 1.476 122.682 121.223 -0.029 0.000 2.612 29 L HA 0.036 4.406 4.340 0.050 0.000 0.230 29 L C 0.386 177.246 176.870 -0.017 0.000 1.140 29 L CA -0.227 54.633 54.840 0.033 0.000 0.896 29 L CB 0.054 42.181 42.059 0.114 0.000 1.065 29 L HN 0.131 nan 8.230 nan 0.000 0.447 30 Q N 1.221 120.958 119.800 -0.106 0.000 2.432 30 Q HA 0.028 4.398 4.340 0.050 0.000 0.264 30 Q C -1.108 174.859 176.000 -0.054 0.000 1.035 30 Q CA -0.701 55.033 55.803 -0.115 0.000 0.908 30 Q CB 0.276 28.899 28.738 -0.191 0.000 1.280 30 Q HN 0.067 nan 8.270 nan 0.000 0.455 31 P HA 0.002 nan 4.420 nan 0.000 0.240 31 P C -0.026 177.282 177.300 0.013 0.000 1.190 31 P CA 0.411 63.497 63.100 -0.023 0.000 0.781 31 P CB 0.523 32.216 31.700 -0.011 0.000 0.931 32 N N 0.181 118.896 118.700 0.025 0.000 3.259 32 N HA 0.156 4.925 4.740 0.050 0.000 0.308 32 N C -1.119 174.434 175.510 0.071 0.000 1.334 32 N CA 0.014 53.093 53.050 0.048 0.000 1.202 32 N CB -0.944 37.569 38.487 0.043 0.000 1.485 32 N HN 0.105 nan 8.380 nan 0.000 0.549 33 C N 0.460 119.823 119.300 0.105 0.000 3.090 33 C HA 0.490 4.980 4.460 0.050 0.000 0.347 33 C C -1.573 173.579 174.990 0.270 0.000 1.147 33 C CA -0.946 58.171 59.018 0.165 0.000 1.305 33 C CB 0.913 28.767 27.740 0.190 0.000 1.692 33 C HN 0.272 nan 8.230 nan 0.000 0.506 34 K N 2.976 123.479 120.400 0.171 0.000 2.328 34 K HA 0.686 5.036 4.320 0.050 0.000 0.246 34 K C -1.431 175.079 176.600 -0.150 0.000 0.955 34 K CA -0.666 55.648 56.287 0.044 0.000 0.817 34 K CB 2.247 34.746 32.500 -0.001 0.000 1.208 34 K HN 0.578 nan 8.250 nan 0.000 0.432 35 L N 2.961 123.907 121.223 -0.461 0.000 2.313 35 L HA 0.461 4.831 4.340 0.050 0.000 0.283 35 L C -1.563 175.106 176.870 -0.336 0.000 1.013 35 L CA -0.769 53.772 54.840 -0.498 0.000 0.816 35 L CB 1.212 42.721 42.059 -0.916 0.000 1.236 35 L HN 0.481 nan 8.230 nan 0.000 0.419 36 L N 4.937 126.000 121.223 -0.267 0.000 2.376 36 L HA 0.614 4.984 4.340 0.050 0.000 0.275 36 L C -0.918 175.741 176.870 -0.352 0.000 0.987 36 L CA -0.412 54.230 54.840 -0.330 0.000 0.828 36 L CB 1.469 43.330 42.059 -0.330 0.000 1.249 36 L HN 0.701 nan 8.230 nan 0.000 0.409 37 K N 3.918 124.080 120.400 -0.398 0.000 2.182 37 K HA 0.680 5.030 4.320 0.050 0.000 0.262 37 K C -1.746 174.605 176.600 -0.416 0.000 0.957 37 K CA -0.090 56.033 56.287 -0.274 0.000 0.842 37 K CB 0.903 33.313 32.500 -0.151 0.000 1.099 37 K HN 0.393 nan 8.250 nan 0.000 0.438 38 F N 5.055 125.048 119.950 0.073 0.000 2.529 38 F HA 0.422 4.975 4.527 0.044 0.000 0.320 38 F C -2.031 173.840 175.800 0.118 0.000 1.118 38 F CA -2.401 55.664 58.000 0.109 0.000 0.915 38 F CB 1.911 41.002 39.000 0.152 0.000 1.161 38 F HN 0.488 nan 8.300 nan 0.000 0.445 39 P HA 0.004 nan 4.420 nan 0.000 0.271 39 P C -0.422 177.012 177.300 0.223 0.000 1.216 39 P CA -0.151 63.203 63.100 0.423 0.000 0.776 39 P CB 1.045 32.957 31.700 0.353 0.000 0.881 40 E N 3.313 123.656 120.200 0.237 0.000 1.861 40 E HA 0.055 4.435 4.350 0.050 0.000 0.263 40 E C 0.940 177.562 176.600 0.037 0.000 1.137 40 E CA -0.172 56.242 56.400 0.024 0.000 0.944 40 E CB -0.070 29.630 29.700 0.000 0.000 1.092 40 E HN 0.287 nan 8.360 nan 0.000 0.420 41 R N 0.742 121.245 120.500 0.006 0.000 2.316 41 R HA -0.062 4.308 4.340 0.050 0.000 0.202 41 R C 1.862 178.147 176.300 -0.024 0.000 1.029 41 R CA 0.891 56.982 56.100 -0.016 0.000 1.018 41 R CB 0.037 30.321 30.300 -0.026 0.000 0.888 41 R HN 0.266 nan 8.270 nan 0.000 0.471 42 S N 0.085 115.772 115.700 -0.022 0.000 2.489 42 S HA -0.077 4.423 4.470 0.050 0.000 0.228 42 S C 1.257 175.850 174.600 -0.011 0.000 0.995 42 S CA 0.413 58.600 58.200 -0.021 0.000 0.934 42 S CB -0.232 62.952 63.200 -0.025 0.000 0.771 42 S HN 0.333 nan 8.310 nan 0.000 0.522 43 T N -0.319 114.234 114.554 -0.001 0.000 2.788 43 T HA 0.412 4.792 4.350 0.050 0.000 0.280 43 T C 1.208 175.907 174.700 -0.002 0.000 0.984 43 T CA -0.873 61.232 62.100 0.008 0.000 0.972 43 T CB 0.728 69.614 68.868 0.030 0.000 1.039 43 T HN 0.017 nan 8.240 nan 0.000 0.530 44 R N 0.510 121.012 120.500 0.003 0.000 2.073 44 R HA 0.041 4.411 4.340 0.050 0.000 0.234 44 R C 2.353 178.647 176.300 -0.009 0.000 1.134 44 R CA 1.278 57.377 56.100 -0.002 0.000 0.952 44 R CB -1.215 29.088 30.300 0.006 0.000 0.850 44 R HN 0.752 nan 8.270 nan 0.000 0.433 45 I N 0.267 120.834 120.570 -0.005 0.000 2.179 45 I HA -0.180 4.020 4.170 0.050 0.000 0.242 45 I C 2.504 178.587 176.117 -0.056 0.000 1.088 45 I CA 1.612 62.899 61.300 -0.021 0.000 1.357 45 I CB -0.798 37.197 38.000 -0.007 0.000 1.051 45 I HN 0.252 nan 8.210 nan 0.000 0.409 46 G N 0.487 109.265 108.800 -0.037 0.000 2.442 46 G HA2 -0.200 3.790 3.960 0.050 0.000 0.219 46 G HA3 -0.200 3.790 3.960 0.050 0.000 0.219 46 G C 1.700 176.549 174.900 -0.084 0.000 1.141 46 G CA 0.848 45.917 45.100 -0.053 0.000 0.763 46 G HN 0.513 nan 8.290 nan 0.000 0.554 47 G N 0.651 109.409 108.800 -0.071 0.000 2.422 47 G HA2 -0.089 3.901 3.960 0.050 0.000 0.218 47 G HA3 -0.089 3.901 3.960 0.050 0.000 0.218 47 G C 1.754 176.566 174.900 -0.147 0.000 1.140 47 G CA 0.534 45.579 45.100 -0.092 0.000 0.775 47 G HN 0.426 nan 8.290 nan 0.000 0.545 48 L N 0.011 121.159 121.223 -0.125 0.000 2.056 48 L HA 0.027 4.397 4.340 0.050 0.000 0.207 48 L C 2.820 179.544 176.870 -0.242 0.000 1.078 48 L CA 0.708 55.461 54.840 -0.146 0.000 0.749 48 L CB -0.344 41.720 42.059 0.009 0.000 0.901 48 L HN 0.200 nan 8.230 nan 0.000 0.433 49 I N 0.009 120.441 120.570 -0.230 0.000 2.286 49 I HA -0.291 3.909 4.170 0.050 0.000 0.248 49 I C 2.290 178.293 176.117 -0.190 0.000 1.115 49 I CA 1.223 62.339 61.300 -0.306 0.000 1.392 49 I CB -0.372 37.342 38.000 -0.477 0.000 1.065 49 I HN 0.350 nan 8.210 nan 0.000 0.418 50 N N 1.039 119.630 118.700 -0.183 0.000 2.039 50 N HA -0.221 4.549 4.740 0.050 0.000 0.193 50 N C 1.810 177.185 175.510 -0.225 0.000 1.044 50 N CA 1.544 54.501 53.050 -0.155 0.000 0.847 50 N CB -0.011 38.398 38.487 -0.130 0.000 1.030 50 N HN 0.128 nan 8.380 nan 0.000 0.422 51 E N -0.397 119.583 120.200 -0.366 0.000 2.097 51 E HA -0.239 4.141 4.350 0.050 0.000 0.196 51 E C 1.802 178.063 176.600 -0.564 0.000 1.000 51 E CA 0.951 57.020 56.400 -0.553 0.000 0.804 51 E CB -0.679 28.437 29.700 -0.973 0.000 0.740 51 E HN 0.619 nan 8.360 nan 0.000 0.454 52 Y N 1.121 121.030 120.300 -0.651 0.000 2.181 52 Y HA -0.153 4.422 4.550 0.042 0.000 0.288 52 Y C 2.238 178.043 175.900 -0.159 0.000 1.146 52 Y CA 1.358 59.324 58.100 -0.224 0.000 1.164 52 Y CB -0.279 38.147 38.460 -0.056 0.000 0.982 52 Y HN -0.063 nan 8.280 nan 0.000 0.515 53 L N -0.509 120.633 121.223 -0.134 0.000 2.056 53 L HA -0.168 4.202 4.340 0.050 0.000 0.207 53 L C 2.465 179.196 176.870 -0.232 0.000 1.078 53 L CA 1.966 56.677 54.840 -0.215 0.000 0.749 53 L CB -0.816 41.184 42.059 -0.099 0.000 0.901 53 L HN 0.400 nan 8.230 nan 0.000 0.433 54 T N -4.980 109.462 114.554 -0.187 0.000 3.065 54 T HA -0.020 4.360 4.350 0.050 0.000 0.252 54 T C 0.440 175.057 174.700 -0.137 0.000 1.099 54 T CA -0.051 61.961 62.100 -0.147 0.000 1.063 54 T CB 0.064 68.863 68.868 -0.116 0.000 0.948 54 T HN 0.021 nan 8.240 nan 0.000 0.506 55 D N 1.983 122.287 120.400 -0.160 0.000 2.440 55 D HA 0.168 4.837 4.640 0.050 0.000 0.252 55 D C 0.664 176.908 176.300 -0.094 0.000 1.180 55 D CA -0.674 53.267 54.000 -0.098 0.000 0.894 55 D CB 1.260 42.026 40.800 -0.057 0.000 1.111 55 D HN 0.179 nan 8.370 nan 0.000 0.544 56 D N 1.738 122.078 120.400 -0.099 0.000 2.221 56 D HA -0.228 4.442 4.640 0.050 0.000 0.204 56 D C 1.382 177.662 176.300 -0.034 0.000 0.982 56 D CA 1.036 54.974 54.000 -0.103 0.000 0.857 56 D CB -0.063 40.689 40.800 -0.079 0.000 0.934 56 D HN 0.327 nan 8.370 nan 0.000 0.475 57 S N 0.257 115.963 115.700 0.010 0.000 2.368 57 S HA -0.172 4.328 4.470 0.050 0.000 0.224 57 S C 0.892 175.550 174.600 0.096 0.000 1.029 57 S CA -0.316 57.908 58.200 0.041 0.000 0.988 57 S CB -1.193 62.031 63.200 0.040 0.000 0.838 57 S HN 0.236 nan 8.310 nan 0.000 0.462 58 F N 4.183 124.110 119.950 -0.037 0.000 2.474 58 F HA 0.150 4.711 4.527 0.056 0.000 0.375 58 F C 0.522 176.347 175.800 0.041 0.000 1.090 58 F CA -0.096 57.906 58.000 0.003 0.000 1.044 58 F CB -0.132 38.874 39.000 0.009 0.000 1.018 58 F HN 0.321 nan 8.300 nan 0.000 0.560 59 Q N 6.232 125.956 119.800 -0.127 0.000 2.267 59 Q HA 0.507 4.877 4.340 0.050 0.000 0.255 59 Q C -1.293 174.636 176.000 -0.118 0.000 0.923 59 Q CA -0.794 54.972 55.803 -0.063 0.000 0.925 59 Q CB 2.068 30.769 28.738 -0.062 0.000 1.195 59 Q HN 0.596 nan 8.270 nan 0.000 0.417 60 L N 1.831 123.105 121.223 0.085 0.000 2.676 60 L HA 0.163 4.533 4.340 0.050 0.000 0.262 60 L C -0.416 176.529 176.870 0.126 0.000 0.932 60 L CA -0.155 54.725 54.840 0.067 0.000 0.932 60 L CB 2.008 44.140 42.059 0.122 0.000 1.355 60 L HN 0.754 nan 8.230 nan 0.000 0.421 61 S N 2.038 117.773 115.700 0.058 0.000 2.549 61 S HA 0.031 4.531 4.470 0.050 0.000 0.278 61 S C 0.710 175.363 174.600 0.088 0.000 1.344 61 S CA 0.322 58.558 58.200 0.061 0.000 1.025 61 S CB 0.449 63.662 63.200 0.023 0.000 0.851 61 S HN 0.674 nan 8.310 nan 0.000 0.530 62 D N 1.675 122.129 120.400 0.089 0.000 2.144 62 D HA -0.089 4.581 4.640 0.050 0.000 0.199 62 D C 2.084 178.475 176.300 0.151 0.000 0.984 62 D CA 1.585 55.660 54.000 0.125 0.000 0.834 62 D CB -0.390 40.458 40.800 0.080 0.000 0.955 62 D HN 0.694 nan 8.370 nan 0.000 0.465 63 Q N 0.666 120.520 119.800 0.089 0.000 2.084 63 Q HA -0.004 4.366 4.340 0.050 0.000 0.202 63 Q C 2.156 178.331 176.000 0.291 0.000 0.978 63 Q CA 1.535 57.459 55.803 0.202 0.000 0.844 63 Q CB -0.391 28.375 28.738 0.047 0.000 0.898 63 Q HN 0.256 nan 8.270 nan 0.000 0.426 64 A N 0.468 123.380 122.820 0.153 0.000 1.858 64 A HA -0.188 4.162 4.320 0.050 0.000 0.216 64 A C 2.101 179.728 177.584 0.071 0.000 1.190 64 A CA 1.483 53.582 52.037 0.103 0.000 0.617 64 A CB -0.786 18.240 19.000 0.043 0.000 0.827 64 A HN 0.387 nan 8.150 nan 0.000 0.443 65 I N -0.763 119.811 120.570 0.007 0.000 2.264 65 I HA -0.238 3.962 4.170 0.050 0.000 0.248 65 I C 2.176 178.365 176.117 0.119 0.000 1.111 65 I CA 2.304 63.520 61.300 -0.140 0.000 1.382 65 I CB -0.529 37.124 38.000 -0.577 0.000 1.060 65 I HN 0.586 nan 8.210 nan 0.000 0.418 66 H N 0.218 119.405 119.070 0.196 0.000 2.321 66 H HA -0.123 4.464 4.556 0.051 0.000 0.300 66 H C 2.092 177.543 175.328 0.204 0.000 1.087 66 H CA 2.248 58.469 56.048 0.288 0.000 1.319 66 H CB -0.249 29.704 29.762 0.317 0.000 1.379 66 H HN 0.358 nan 8.280 nan 0.000 0.501 67 L N -0.084 121.249 121.223 0.183 0.000 2.131 67 L HA -0.165 4.205 4.340 0.050 0.000 0.210 67 L C 2.407 179.276 176.870 -0.001 0.000 1.092 67 L CA 0.776 55.653 54.840 0.062 0.000 0.759 67 L CB -0.363 41.763 42.059 0.111 0.000 0.903 67 L HN 0.373 nan 8.230 nan 0.000 0.435 68 L N -1.527 119.683 121.223 -0.022 0.000 2.093 68 L HA -0.204 4.166 4.340 0.050 0.000 0.208 68 L C 2.556 179.361 176.870 -0.109 0.000 1.085 68 L CA 1.277 56.060 54.840 -0.094 0.000 0.755 68 L CB -0.514 41.435 42.059 -0.184 0.000 0.904 68 L HN 0.151 nan 8.230 nan 0.000 0.435 69 F N -0.211 119.660 119.950 -0.131 0.000 2.171 69 F HA -0.217 4.329 4.527 0.032 0.000 0.300 69 F C 2.991 178.652 175.800 -0.232 0.000 1.090 69 F CA 1.667 59.568 58.000 -0.164 0.000 1.293 69 F CB -0.615 38.268 39.000 -0.195 0.000 1.013 69 F HN -0.010 nan 8.300 nan 0.000 0.486 70 S N -0.328 115.331 115.700 -0.068 0.000 2.355 70 S HA -0.149 4.351 4.470 0.050 0.000 0.222 70 S C 2.366 177.003 174.600 0.061 0.000 1.031 70 S CA 1.083 59.215 58.200 -0.113 0.000 0.993 70 S CB -0.601 62.537 63.200 -0.104 0.000 0.859 70 S HN 0.297 nan 8.310 nan 0.000 0.453 71 A N 2.086 124.960 122.820 0.090 0.000 1.917 71 A HA -0.201 4.149 4.320 0.050 0.000 0.219 71 A C 2.047 179.703 177.584 0.119 0.000 1.182 71 A CA 1.938 54.054 52.037 0.131 0.000 0.633 71 A CB -1.251 17.776 19.000 0.046 0.000 0.819 71 A HN 0.791 nan 8.150 nan 0.000 0.448 72 N N -0.725 118.008 118.700 0.054 0.000 2.205 72 N HA -0.185 4.585 4.740 0.050 0.000 0.186 72 N C 1.951 177.518 175.510 0.094 0.000 1.015 72 N CA 1.249 54.353 53.050 0.090 0.000 0.862 72 N CB -0.081 38.460 38.487 0.091 0.000 0.986 72 N HN 0.549 nan 8.380 nan 0.000 0.429 73 R N -0.889 119.520 120.500 -0.152 0.000 2.100 73 R HA -0.030 4.340 4.340 0.050 0.000 0.220 73 R C 1.882 178.104 176.300 -0.130 0.000 1.091 73 R CA 0.990 56.859 56.100 -0.385 0.000 0.986 73 R CB -0.266 29.548 30.300 -0.810 0.000 0.888 73 R HN 0.335 nan 8.270 nan 0.000 0.444 74 W N 2.156 123.409 121.300 -0.079 0.000 2.392 74 W HA -0.156 4.538 4.660 0.057 0.000 0.279 74 W C 2.041 178.567 176.519 0.012 0.000 1.225 74 W CA 1.050 58.374 57.345 -0.034 0.000 1.233 74 W CB 0.127 29.549 29.460 -0.064 0.000 1.122 74 W HN 0.265 nan 8.180 nan 0.000 0.561 75 E N -0.088 120.262 120.200 0.250 0.000 2.427 75 E HA -0.101 4.279 4.350 0.050 0.000 0.196 75 E C 1.518 178.218 176.600 0.167 0.000 1.028 75 E CA 1.037 57.544 56.400 0.179 0.000 0.864 75 E CB -0.340 29.439 29.700 0.131 0.000 0.813 75 E HN 0.360 nan 8.360 nan 0.000 0.514 76 I N 0.047 120.734 120.570 0.196 0.000 4.312 76 I HA -0.021 4.179 4.170 0.050 0.000 0.324 76 I C 2.023 178.242 176.117 0.171 0.000 1.298 76 I CA -0.113 61.304 61.300 0.194 0.000 1.231 76 I CB 0.836 39.010 38.000 0.289 0.000 1.152 76 I HN -0.009 nan 8.210 nan 0.000 0.421 77 V N 1.691 121.695 119.914 0.149 0.000 2.546 77 V HA -0.315 3.835 4.120 0.050 0.000 0.254 77 V C 1.931 178.079 176.094 0.089 0.000 1.076 77 V CA 2.354 64.712 62.300 0.097 0.000 1.087 77 V CB -0.357 31.453 31.823 -0.022 0.000 0.674 77 V HN 0.410 nan 8.190 nan 0.000 0.470 78 D N -0.489 119.976 120.400 0.108 0.000 2.149 78 D HA -0.133 4.536 4.640 0.050 0.000 0.201 78 D C 2.198 178.534 176.300 0.061 0.000 0.972 78 D CA 1.255 55.303 54.000 0.081 0.000 0.835 78 D CB -0.099 40.754 40.800 0.088 0.000 0.966 78 D HN 0.525 nan 8.370 nan 0.000 0.476 79 K N 0.579 121.021 120.400 0.069 0.000 2.057 79 K HA -0.057 4.293 4.320 0.050 0.000 0.207 79 K C 2.380 179.009 176.600 0.049 0.000 1.049 79 K CA 0.576 56.896 56.287 0.055 0.000 0.931 79 K CB -0.001 32.531 32.500 0.054 0.000 0.714 79 K HN 0.143 nan 8.250 nan 0.000 0.440 80 I N 1.552 122.156 120.570 0.057 0.000 2.118 80 I HA -0.350 3.850 4.170 0.050 0.000 0.241 80 I C 2.655 178.792 176.117 0.034 0.000 1.070 80 I CA 1.443 62.769 61.300 0.044 0.000 1.327 80 I CB -0.285 37.747 38.000 0.053 0.000 1.034 80 I HN 0.184 nan 8.210 nan 0.000 0.405 81 K N 1.453 121.857 120.400 0.007 0.000 2.063 81 K HA -0.269 4.081 4.320 0.050 0.000 0.208 81 K C 2.256 178.876 176.600 0.033 0.000 1.048 81 K CA 1.752 58.013 56.287 -0.043 0.000 0.928 81 K CB -0.120 32.294 32.500 -0.143 0.000 0.713 81 K HN 0.122 nan 8.250 nan 0.000 0.442 82 K N 0.381 120.807 120.400 0.043 0.000 2.063 82 K HA -0.211 4.139 4.320 0.050 0.000 0.208 82 K C 1.475 178.125 176.600 0.083 0.000 1.048 82 K CA 2.123 58.450 56.287 0.066 0.000 0.928 82 K CB -0.112 32.421 32.500 0.054 0.000 0.713 82 K HN 0.183 nan 8.250 nan 0.000 0.442 83 D N 0.907 121.349 120.400 0.069 0.000 2.097 83 D HA -0.150 4.520 4.640 0.050 0.000 0.195 83 D C 2.073 178.424 176.300 0.085 0.000 0.989 83 D CA 1.056 55.097 54.000 0.068 0.000 0.827 83 D CB -0.196 40.633 40.800 0.050 0.000 0.966 83 D HN 0.229 nan 8.370 nan 0.000 0.456 84 L N 0.373 121.657 121.223 0.102 0.000 2.012 84 L HA -0.178 4.191 4.340 0.050 0.000 0.210 84 L C 2.630 179.578 176.870 0.130 0.000 1.073 84 L CA 0.760 55.671 54.840 0.119 0.000 0.748 84 L CB -0.415 41.771 42.059 0.212 0.000 0.891 84 L HN 0.063 nan 8.230 nan 0.000 0.431 85 L N -0.508 120.841 121.223 0.211 0.000 2.131 85 L HA -0.194 4.176 4.340 0.050 0.000 0.210 85 L C 2.006 179.032 176.870 0.261 0.000 1.092 85 L CA 1.140 56.150 54.840 0.283 0.000 0.759 85 L CB -0.377 41.859 42.059 0.295 0.000 0.903 85 L HN 0.308 nan 8.230 nan 0.000 0.435 86 E N -0.235 120.065 120.200 0.166 0.000 2.463 86 E HA 0.028 4.408 4.350 0.050 0.000 0.191 86 E C 1.241 177.914 176.600 0.121 0.000 1.083 86 E CA 0.434 56.916 56.400 0.136 0.000 0.872 86 E CB 0.104 29.861 29.700 0.095 0.000 0.966 86 E HN 0.547 nan 8.360 nan 0.000 0.491 87 G N 1.964 110.829 108.800 0.109 0.000 2.159 87 G HA2 -0.311 3.679 3.960 0.050 0.000 0.256 87 G HA3 -0.311 3.679 3.960 0.050 0.000 0.256 87 G C 0.087 175.013 174.900 0.044 0.000 0.977 87 G CA -0.003 45.135 45.100 0.063 0.000 0.652 87 G HN 0.170 nan 8.290 nan 0.000 0.531 88 K N 1.099 121.529 120.400 0.051 0.000 2.227 88 K HA 0.335 4.685 4.320 0.050 0.000 0.280 88 K C 0.282 176.907 176.600 0.042 0.000 1.041 88 K CA -0.716 55.601 56.287 0.051 0.000 0.905 88 K CB 0.491 33.025 32.500 0.058 0.000 1.068 88 K HN 0.196 nan 8.250 nan 0.000 0.470 89 N N 2.611 121.339 118.700 0.046 0.000 2.482 89 N HA 0.235 5.005 4.740 0.050 0.000 0.260 89 N C -0.347 175.193 175.510 0.050 0.000 1.236 89 N CA 0.223 53.297 53.050 0.042 0.000 0.938 89 N CB 0.809 39.330 38.487 0.056 0.000 1.128 89 N HN 0.383 nan 8.380 nan 0.000 0.448 90 I N 0.952 121.540 120.570 0.030 0.000 2.533 90 I HA 0.242 4.442 4.170 0.050 0.000 0.290 90 I C -0.686 175.432 176.117 0.002 0.000 1.056 90 I CA -0.899 60.408 61.300 0.011 0.000 1.057 90 I CB 2.244 40.236 38.000 -0.012 0.000 1.240 90 I HN -0.009 nan 8.210 nan 0.000 0.423 91 V N 6.616 126.527 119.914 -0.006 0.000 2.384 91 V HA 0.465 4.615 4.120 0.050 0.000 0.287 91 V C 0.016 176.079 176.094 -0.050 0.000 1.020 91 V CA -0.424 61.874 62.300 -0.002 0.000 0.850 91 V CB 1.571 33.423 31.823 0.049 0.000 0.987 91 V HN 0.635 nan 8.190 nan 0.000 0.436 92 M N 3.855 123.434 119.600 -0.034 0.000 2.268 92 M HA 0.419 4.929 4.480 0.050 0.000 0.344 92 M C -0.720 175.602 176.300 0.036 0.000 1.106 92 M CA -0.465 54.817 55.300 -0.030 0.000 1.010 92 M CB 1.695 34.273 32.600 -0.037 0.000 1.649 92 M HN 0.533 nan 8.290 nan 0.000 0.443 93 D N 5.583 126.000 120.400 0.029 0.000 2.467 93 D HA 0.332 5.002 4.640 0.050 0.000 0.220 93 D C -0.561 175.836 176.300 0.162 0.000 1.103 93 D CA 0.294 54.336 54.000 0.069 0.000 0.886 93 D CB 0.376 41.184 40.800 0.015 0.000 1.025 93 D HN 0.573 nan 8.370 nan 0.000 0.514 94 R N 1.201 121.842 120.500 0.235 0.000 0.930 94 R HA -0.221 4.149 4.340 0.050 0.000 0.432 94 R C -1.469 175.122 176.300 0.486 0.000 1.364 94 R CA 0.079 56.378 56.100 0.331 0.000 1.105 94 R CB -0.978 29.485 30.300 0.272 0.000 3.282 94 R HN 0.585 nan 8.270 nan 0.000 0.518 95 Y N 0.479 120.904 120.300 0.208 0.000 2.789 95 Y HA 0.264 4.837 4.550 0.038 0.000 0.256 95 Y C 1.071 176.885 175.900 -0.143 0.000 1.916 95 Y CA 0.113 58.235 58.100 0.037 0.000 1.037 95 Y CB 0.001 38.529 38.460 0.113 0.000 3.038 95 Y HN 0.150 nan 8.280 nan 0.000 0.336 96 V N 1.162 120.687 119.914 -0.649 0.000 2.324 96 V HA -0.338 3.812 4.120 0.050 0.000 0.250 96 V C 1.738 177.507 176.094 -0.542 0.000 1.060 96 V CA 2.682 64.424 62.300 -0.930 0.000 1.042 96 V CB -0.944 29.810 31.823 -1.782 0.000 0.650 96 V HN 0.759 nan 8.190 nan 0.000 0.450 97 Y N 0.326 120.598 120.300 -0.047 0.000 2.181 97 Y HA -0.185 4.390 4.550 0.041 0.000 0.288 97 Y C 2.865 178.807 175.900 0.070 0.000 1.146 97 Y CA 1.611 59.771 58.100 0.099 0.000 1.164 97 Y CB -0.893 37.763 38.460 0.328 0.000 0.982 97 Y HN 0.144 nan 8.280 nan 0.000 0.515 98 S N -0.319 115.580 115.700 0.331 0.000 2.368 98 S HA -0.142 4.357 4.470 0.050 0.000 0.224 98 S C 2.458 177.062 174.600 0.006 0.000 1.029 98 S CA 1.069 59.434 58.200 0.274 0.000 0.988 98 S CB -0.979 62.392 63.200 0.285 0.000 0.838 98 S HN 0.654 nan 8.310 nan 0.000 0.462 99 G N 1.456 110.163 108.800 -0.154 0.000 2.529 99 G HA2 -0.222 3.768 3.960 0.050 0.000 0.219 99 G HA3 -0.222 3.768 3.960 0.050 0.000 0.219 99 G C 1.449 176.317 174.900 -0.054 0.000 1.177 99 G CA 1.458 46.408 45.100 -0.250 0.000 0.773 99 G HN 0.446 nan 8.290 nan 0.000 0.573 100 V N 1.383 121.249 119.914 -0.081 0.000 2.323 100 V HA -0.031 4.119 4.120 0.050 0.000 0.244 100 V C 3.300 179.337 176.094 -0.094 0.000 1.041 100 V CA 1.941 64.227 62.300 -0.024 0.000 1.025 100 V CB -0.988 30.790 31.823 -0.074 0.000 0.656 100 V HN 0.500 nan 8.190 nan 0.000 0.451 101 A N -0.730 121.933 122.820 -0.262 0.000 1.858 101 A HA -0.226 4.124 4.320 0.050 0.000 0.216 101 A C 2.099 179.422 177.584 -0.436 0.000 1.190 101 A CA 1.983 53.704 52.037 -0.527 0.000 0.617 101 A CB -0.856 17.334 19.000 -1.350 0.000 0.827 101 A HN 0.550 nan 8.150 nan 0.000 0.443 102 Y N 0.250 120.336 120.300 -0.356 0.000 2.242 102 Y HA -0.114 4.479 4.550 0.072 0.000 0.291 102 Y C 3.061 178.918 175.900 -0.073 0.000 1.137 102 Y CA 1.482 59.442 58.100 -0.233 0.000 1.181 102 Y CB -0.321 38.080 38.460 -0.098 0.000 0.989 102 Y HN 0.269 nan 8.280 nan 0.000 0.527 103 S N -0.630 115.153 115.700 0.138 0.000 2.362 103 S HA -0.095 4.405 4.470 0.050 0.000 0.221 103 S C 2.293 176.923 174.600 0.049 0.000 1.032 103 S CA 0.853 59.147 58.200 0.157 0.000 0.973 103 S CB -0.492 62.870 63.200 0.271 0.000 0.849 103 S HN 0.477 nan 8.310 nan 0.000 0.465 104 A N 1.213 124.024 122.820 -0.014 0.000 2.015 104 A HA 0.204 4.554 4.320 0.050 0.000 0.219 104 A C 2.166 179.722 177.584 -0.047 0.000 1.163 104 A CA 1.447 53.461 52.037 -0.040 0.000 0.646 104 A CB -0.727 18.238 19.000 -0.059 0.000 0.806 104 A HN 0.493 nan 8.150 nan 0.000 0.448 105 A N -0.005 122.764 122.820 -0.085 0.000 2.121 105 A HA -0.070 4.280 4.320 0.050 0.000 0.218 105 A C 1.923 179.574 177.584 0.111 0.000 1.154 105 A CA 1.387 53.360 52.037 -0.106 0.000 0.679 105 A CB -0.335 18.412 19.000 -0.423 0.000 0.795 105 A HN 0.570 nan 8.150 nan 0.000 0.458 106 K N -1.146 119.365 120.400 0.185 0.000 2.365 106 K HA 0.122 4.472 4.320 0.050 0.000 0.199 106 K C 1.121 177.760 176.600 0.066 0.000 1.045 106 K CA 0.474 56.866 56.287 0.174 0.000 0.962 106 K CB -0.202 32.348 32.500 0.083 0.000 0.759 106 K HN 0.637 nan 8.250 nan 0.000 0.469 107 G N 2.194 111.011 108.800 0.028 0.000 2.221 107 G HA2 -0.241 3.749 3.960 0.050 0.000 0.265 107 G HA3 -0.241 3.749 3.960 0.050 0.000 0.265 107 G C -0.080 174.804 174.900 -0.025 0.000 1.041 107 G CA 0.335 45.434 45.100 -0.002 0.000 0.807 107 G HN 0.248 nan 8.290 nan 0.000 0.502 108 T N 0.171 114.700 114.554 -0.043 0.000 2.832 108 T HA 0.267 4.647 4.350 0.050 0.000 0.296 108 T C 0.773 175.402 174.700 -0.117 0.000 0.968 108 T CA -0.142 61.912 62.100 -0.075 0.000 1.107 108 T CB 0.769 69.587 68.868 -0.084 0.000 0.916 108 T HN 0.481 nan 8.240 nan 0.000 0.517 109 N N 1.936 120.569 118.700 -0.113 0.000 2.315 109 N HA 0.104 4.874 4.740 0.050 0.000 0.270 109 N C 1.372 176.759 175.510 -0.206 0.000 1.329 109 N CA 0.990 53.964 53.050 -0.127 0.000 0.860 109 N CB -0.056 38.368 38.487 -0.105 0.000 1.095 109 N HN 0.939 nan 8.380 nan 0.000 0.487 110 G N 3.403 112.082 108.800 -0.201 0.000 2.284 110 G HA2 -0.286 3.703 3.960 0.050 0.000 0.230 110 G HA3 -0.286 3.703 3.960 0.050 0.000 0.230 110 G C 0.355 175.028 174.900 -0.378 0.000 1.021 110 G CA -0.017 44.903 45.100 -0.300 0.000 0.619 110 G HN 0.577 nan 8.290 nan 0.000 0.510 111 M N 3.353 122.744 119.600 -0.348 0.000 3.422 111 M HA 0.309 4.819 4.480 0.050 0.000 0.248 111 M C 0.244 176.523 176.300 -0.035 0.000 1.433 111 M CA -0.030 55.138 55.300 -0.220 0.000 1.592 111 M CB -0.131 32.324 32.600 -0.241 0.000 1.078 111 M HN 0.488 nan 8.290 nan 0.000 0.578 112 D N 0.335 120.758 120.400 0.039 0.000 2.506 112 D HA 0.217 4.887 4.640 0.050 0.000 0.272 112 D C 1.009 177.350 176.300 0.068 0.000 1.214 112 D CA -0.662 53.362 54.000 0.040 0.000 1.067 112 D CB 0.780 41.602 40.800 0.036 0.000 1.117 112 D HN 0.249 nan 8.370 nan 0.000 0.578 113 L N -0.623 120.621 121.223 0.036 0.000 2.012 113 L HA -0.181 4.188 4.340 0.050 0.000 0.210 113 L C 2.105 179.002 176.870 0.046 0.000 1.073 113 L CA 1.693 56.550 54.840 0.028 0.000 0.748 113 L CB -0.521 41.549 42.059 0.018 0.000 0.891 113 L HN 0.475 nan 8.230 nan 0.000 0.431 114 D N -0.680 119.757 120.400 0.063 0.000 2.106 114 D HA -0.264 4.406 4.640 0.050 0.000 0.191 114 D C 1.881 178.220 176.300 0.065 0.000 0.997 114 D CA 1.738 55.775 54.000 0.062 0.000 0.834 114 D CB -0.100 40.744 40.800 0.074 0.000 0.956 114 D HN 0.405 nan 8.370 nan 0.000 0.448 115 W N 1.150 122.426 121.300 -0.040 0.000 2.358 115 W HA -0.210 4.478 4.660 0.048 0.000 0.303 115 W C 2.618 179.099 176.519 -0.063 0.000 1.208 115 W CA 1.091 58.406 57.345 -0.049 0.000 1.274 115 W CB -0.541 28.875 29.460 -0.073 0.000 1.138 115 W HN 0.024 nan 8.180 nan 0.000 0.515 116 C N -0.044 119.315 119.300 0.098 0.000 2.422 116 C HA -0.169 4.321 4.460 0.050 0.000 0.279 116 C C 2.626 177.631 174.990 0.024 0.000 1.305 116 C CA 1.080 60.062 59.018 -0.060 0.000 1.757 116 C CB -1.641 26.073 27.740 -0.043 0.000 1.962 116 C HN 0.470 nan 8.230 nan 0.000 0.499 117 L N 0.656 121.841 121.223 -0.062 0.000 2.162 117 L HA -0.038 4.332 4.340 0.050 0.000 0.205 117 L C 2.532 179.317 176.870 -0.142 0.000 1.086 117 L CA 1.801 56.574 54.840 -0.113 0.000 0.778 117 L CB -0.828 41.187 42.059 -0.073 0.000 0.928 117 L HN 0.198 nan 8.230 nan 0.000 0.446 118 Q N 0.437 120.136 119.800 -0.168 0.000 2.082 118 Q HA -0.219 4.151 4.340 0.050 0.000 0.211 118 Q C 0.028 175.948 176.000 -0.132 0.000 1.002 118 Q CA 2.653 58.358 55.803 -0.163 0.000 0.868 118 Q CB -2.396 26.195 28.738 -0.245 0.000 0.931 118 Q HN 0.422 nan 8.270 nan 0.000 0.414 119 P HA -0.117 nan 4.420 nan 0.000 0.217 119 P C 0.567 177.956 177.300 0.147 0.000 1.148 119 P CA 1.356 64.410 63.100 -0.077 0.000 0.828 119 P CB -0.043 31.573 31.700 -0.140 0.000 0.783 120 D N -1.462 118.918 120.400 -0.033 0.000 2.348 120 D HA 0.014 4.684 4.640 0.050 0.000 0.211 120 D C 0.359 176.638 176.300 -0.036 0.000 0.998 120 D CA 0.238 54.137 54.000 -0.169 0.000 0.873 120 D CB -0.061 40.404 40.800 -0.558 0.000 0.925 120 D HN -0.008 nan 8.370 nan 0.000 0.524 121 V N 0.548 120.509 119.914 0.077 0.000 2.557 121 V HA 0.260 4.410 4.120 0.050 0.000 0.301 121 V C 1.638 177.912 176.094 0.301 0.000 1.026 121 V CA 1.526 63.921 62.300 0.159 0.000 1.137 121 V CB 0.741 32.621 31.823 0.094 0.000 0.917 121 V HN 0.511 nan 8.190 nan 0.000 0.484 122 G N 3.997 112.970 108.800 0.289 0.000 2.278 122 G HA2 -0.178 3.812 3.960 0.050 0.000 0.210 122 G HA3 -0.178 3.812 3.960 0.050 0.000 0.210 122 G C 0.082 175.152 174.900 0.284 0.000 1.000 122 G CA -0.133 45.164 45.100 0.329 0.000 0.635 122 G HN 0.550 nan 8.290 nan 0.000 0.495 123 L N 1.575 122.800 121.223 0.003 0.000 2.452 123 L HA 0.444 4.813 4.340 0.050 0.000 0.267 123 L C 1.362 178.384 176.870 0.253 0.000 1.188 123 L CA -0.683 54.022 54.840 -0.226 0.000 0.821 123 L CB 0.629 42.326 42.059 -0.603 0.000 1.102 123 L HN 0.160 nan 8.230 nan 0.000 0.470 124 L N 2.718 124.071 121.223 0.216 0.000 2.485 124 L HA 0.038 4.408 4.340 0.050 0.000 0.275 124 L C 0.401 177.391 176.870 0.199 0.000 1.207 124 L CA 0.453 55.356 54.840 0.105 0.000 0.855 124 L CB 0.178 42.245 42.059 0.013 0.000 1.114 124 L HN 0.534 nan 8.230 nan 0.000 0.485 125 K N 4.652 125.011 120.400 -0.069 0.000 2.138 125 K HA 0.454 4.804 4.320 0.050 0.000 0.263 125 K C -2.491 174.080 176.600 -0.049 0.000 0.965 125 K CA -1.797 54.388 56.287 -0.169 0.000 0.868 125 K CB 1.574 33.715 32.500 -0.597 0.000 1.083 125 K HN 0.157 nan 8.250 nan 0.000 0.443 126 P HA 0.023 nan 4.420 nan 0.000 0.269 126 P C -0.430 176.862 177.300 -0.014 0.000 1.209 126 P CA -0.161 62.954 63.100 0.024 0.000 0.776 126 P CB 0.591 32.354 31.700 0.104 0.000 0.876 127 D N 0.638 121.017 120.400 -0.036 0.000 2.269 127 D HA -0.009 4.661 4.640 0.050 0.000 0.208 127 D C 0.355 176.631 176.300 -0.041 0.000 0.963 127 D CA 1.364 55.327 54.000 -0.061 0.000 0.864 127 D CB 0.182 40.931 40.800 -0.084 0.000 0.936 127 D HN 0.105 nan 8.370 nan 0.000 0.505 128 L N 0.018 121.233 121.223 -0.013 0.000 2.493 128 L HA 0.315 4.685 4.340 0.050 0.000 0.265 128 L C -1.337 175.558 176.870 0.042 0.000 0.954 128 L CA -0.202 54.637 54.840 -0.002 0.000 0.844 128 L CB 2.467 44.510 42.059 -0.027 0.000 1.302 128 L HN -0.367 nan 8.230 nan 0.000 0.405 129 T N 5.963 120.551 114.554 0.057 0.000 2.812 129 T HA 0.680 5.060 4.350 0.050 0.000 0.282 129 T C -0.682 174.053 174.700 0.058 0.000 0.990 129 T CA -0.249 61.911 62.100 0.099 0.000 0.960 129 T CB 0.986 69.936 68.868 0.137 0.000 0.948 129 T HN 0.452 nan 8.240 nan 0.000 0.438 130 L N 3.484 124.749 121.223 0.071 0.000 2.313 130 L HA 0.615 4.985 4.340 0.050 0.000 0.283 130 L C -0.853 176.068 176.870 0.085 0.000 1.013 130 L CA -0.958 53.913 54.840 0.053 0.000 0.816 130 L CB 1.368 43.441 42.059 0.023 0.000 1.236 130 L HN 0.571 nan 8.230 nan 0.000 0.419 131 F N 4.664 124.563 119.950 -0.086 0.000 2.361 131 F HA 0.486 5.044 4.527 0.052 0.000 0.364 131 F C -0.507 175.219 175.800 -0.123 0.000 1.117 131 F CA -0.632 57.283 58.000 -0.142 0.000 1.071 131 F CB 0.753 39.634 39.000 -0.199 0.000 1.188 131 F HN 0.214 nan 8.300 nan 0.000 0.464 132 L N 5.650 126.480 121.223 -0.655 0.000 2.315 132 L HA 0.296 4.666 4.340 0.050 0.000 0.283 132 L C 0.254 176.693 176.870 -0.719 0.000 1.089 132 L CA -0.308 54.233 54.840 -0.498 0.000 0.833 132 L CB 0.802 42.664 42.059 -0.327 0.000 1.170 132 L HN 0.608 nan 8.230 nan 0.000 0.442 133 S N 2.305 117.781 115.700 -0.373 0.000 2.478 133 S HA 0.601 5.101 4.470 0.050 0.000 0.312 133 S C -0.265 174.267 174.600 -0.114 0.000 1.094 133 S CA -0.599 57.463 58.200 -0.230 0.000 1.081 133 S CB 1.207 64.415 63.200 0.013 0.000 1.007 133 S HN 0.601 nan 8.310 nan 0.000 0.475 134 T N 3.732 118.230 114.554 -0.094 0.000 2.794 134 T HA 0.470 4.849 4.350 0.050 0.000 0.280 134 T C 0.069 174.754 174.700 -0.024 0.000 0.987 134 T CA -0.783 61.284 62.100 -0.055 0.000 0.993 134 T CB 1.269 70.101 68.868 -0.059 0.000 0.939 134 T HN 0.702 nan 8.240 nan 0.000 0.449 147 G N 3.473 112.040 108.800 -0.388 0.000 2.176 147 G HA2 -0.292 3.698 3.960 0.050 0.000 0.232 147 G HA3 -0.292 3.698 3.960 0.050 0.000 0.232 147 G C 0.623 175.456 174.900 -0.110 0.000 0.986 147 G CA 0.446 45.427 45.100 -0.197 0.000 0.643 147 G HN 0.686 nan 8.290 nan 0.000 0.522 148 D N 0.514 120.853 120.400 -0.100 0.000 2.149 148 D HA 0.134 4.804 4.640 0.050 0.000 0.201 148 D C 1.328 177.574 176.300 -0.089 0.000 0.972 148 D CA 1.229 55.193 54.000 -0.061 0.000 0.835 148 D CB 0.222 41.005 40.800 -0.030 0.000 0.966 148 D HN 0.700 nan 8.370 nan 0.000 0.476 149 E N -0.661 119.466 120.200 -0.122 0.000 2.249 149 E HA 0.322 4.702 4.350 0.050 0.000 0.263 149 E C 0.599 177.117 176.600 -0.136 0.000 0.950 149 E CA -0.790 55.532 56.400 -0.130 0.000 0.827 149 E CB 1.887 31.521 29.700 -0.110 0.000 1.220 149 E HN -0.158 nan 8.360 nan 0.000 0.411 150 R N 0.453 120.840 120.500 -0.187 0.000 2.134 150 R HA -0.211 4.158 4.340 0.050 0.000 0.248 150 R C 1.264 177.624 176.300 0.100 0.000 1.143 150 R CA 1.902 57.908 56.100 -0.158 0.000 0.957 150 R CB -0.107 29.958 30.300 -0.392 0.000 0.867 150 R HN 0.511 nan 8.270 nan 0.000 0.441 151 Y N 0.373 120.719 120.300 0.077 0.000 2.502 151 Y HA 0.144 4.721 4.550 0.044 0.000 0.295 151 Y C -0.074 175.984 175.900 0.263 0.000 1.193 151 Y CA 0.002 58.277 58.100 0.292 0.000 1.295 151 Y CB -0.145 38.674 38.460 0.597 0.000 1.059 151 Y HN 0.072 nan 8.280 nan 0.000 0.514 152 E N 1.167 121.423 120.200 0.093 0.000 1.964 152 E HA 0.216 4.596 4.350 0.050 0.000 0.264 152 E C -0.054 176.364 176.600 -0.302 0.000 1.120 152 E CA -0.221 55.964 56.400 -0.359 0.000 1.061 152 E CB 0.132 29.313 29.700 -0.866 0.000 1.190 152 E HN 0.173 nan 8.360 nan 0.000 0.459 153 T N -3.078 111.545 114.554 0.115 0.000 2.916 153 T HA 0.208 4.588 4.350 0.050 0.000 0.305 153 T C 1.033 175.966 174.700 0.390 0.000 1.119 153 T CA -0.863 61.391 62.100 0.256 0.000 1.008 153 T CB 1.479 70.461 68.868 0.190 0.000 1.129 153 T HN -0.037 nan 8.240 nan 0.000 0.480 154 V N 1.945 122.072 119.914 0.356 0.000 2.332 154 V HA -0.167 3.983 4.120 0.050 0.000 0.248 154 V C 2.756 178.967 176.094 0.196 0.000 1.055 154 V CA 1.735 64.189 62.300 0.258 0.000 1.038 154 V CB -0.833 31.084 31.823 0.157 0.000 0.651 154 V HN 0.912 nan 8.190 nan 0.000 0.450 155 K N -0.914 119.596 120.400 0.183 0.000 2.057 155 K HA -0.167 4.182 4.320 0.050 0.000 0.207 155 K C 2.134 178.852 176.600 0.197 0.000 1.049 155 K CA 1.681 58.062 56.287 0.157 0.000 0.931 155 K CB -0.318 32.265 32.500 0.138 0.000 0.714 155 K HN 0.426 nan 8.250 nan 0.000 0.440 156 F N 2.597 122.593 119.950 0.076 0.000 2.163 156 F HA -0.128 4.426 4.527 0.043 0.000 0.297 156 F C 2.355 178.181 175.800 0.043 0.000 1.094 156 F CA 1.279 59.304 58.000 0.042 0.000 1.290 156 F CB -0.157 38.875 39.000 0.054 0.000 1.017 156 F HN -0.024 nan 8.300 nan 0.000 0.483 157 Q N 0.507 120.368 119.800 0.101 0.000 2.096 157 Q HA -0.232 4.138 4.340 0.050 0.000 0.204 157 Q C 2.127 178.104 176.000 -0.039 0.000 0.982 157 Q CA 1.963 57.787 55.803 0.036 0.000 0.850 157 Q CB -0.558 28.336 28.738 0.260 0.000 0.901 157 Q HN 0.582 nan 8.270 nan 0.000 0.422 158 E N 0.380 120.585 120.200 0.007 0.000 2.106 158 E HA -0.174 4.206 4.350 0.050 0.000 0.192 158 E C 1.980 178.539 176.600 -0.068 0.000 0.984 158 E CA 0.870 57.267 56.400 -0.005 0.000 0.806 158 E CB 0.059 29.773 29.700 0.024 0.000 0.750 158 E HN 0.068 nan 8.360 nan 0.000 0.458 159 K N 0.393 120.716 120.400 -0.129 0.000 2.057 159 K HA -0.114 4.236 4.320 0.050 0.000 0.207 159 K C 1.893 178.296 176.600 -0.327 0.000 1.049 159 K CA 0.803 56.976 56.287 -0.191 0.000 0.931 159 K CB -0.125 32.273 32.500 -0.171 0.000 0.714 159 K HN -0.061 nan 8.250 nan 0.000 0.440 160 V N 1.183 120.764 119.914 -0.555 0.000 2.515 160 V HA -0.213 3.936 4.120 0.050 0.000 0.250 160 V C 2.280 178.255 176.094 -0.198 0.000 1.058 160 V CA 1.845 63.766 62.300 -0.632 0.000 1.064 160 V CB -0.419 30.773 31.823 -1.052 0.000 0.675 160 V HN 0.383 nan 8.190 nan 0.000 0.461 161 K N 0.071 120.453 120.400 -0.030 0.000 2.097 161 K HA -0.204 4.146 4.320 0.050 0.000 0.205 161 K C 2.177 178.824 176.600 0.078 0.000 1.050 161 K CA 1.494 57.875 56.287 0.155 0.000 0.938 161 K CB -0.069 32.499 32.500 0.114 0.000 0.718 161 K HN 0.529 nan 8.250 nan 0.000 0.442 162 Q N -0.312 119.482 119.800 -0.011 0.000 2.167 162 Q HA -0.078 4.292 4.340 0.050 0.000 0.202 162 Q C 1.905 177.875 176.000 -0.050 0.000 0.970 162 Q CA 1.846 57.633 55.803 -0.025 0.000 0.855 162 Q CB 0.076 28.793 28.738 -0.036 0.000 0.911 162 Q HN 0.312 nan 8.270 nan 0.000 0.438 163 T N 0.504 114.998 114.554 -0.100 0.000 2.777 163 T HA -0.099 4.281 4.350 0.050 0.000 0.266 163 T C 1.297 175.921 174.700 -0.127 0.000 1.040 163 T CA 0.888 62.902 62.100 -0.144 0.000 1.141 163 T CB -0.267 68.456 68.868 -0.241 0.000 0.868 163 T HN 0.126 nan 8.240 nan 0.000 0.444 164 F N 1.393 121.217 119.950 -0.210 0.000 2.095 164 F HA -0.079 4.469 4.527 0.035 0.000 0.298 164 F C 2.392 177.957 175.800 -0.391 0.000 1.104 164 F CA 0.980 58.792 58.000 -0.314 0.000 1.232 164 F CB -0.492 38.261 39.000 -0.412 0.000 0.987 164 F HN 0.050 nan 8.300 nan 0.000 0.475 165 M N 0.004 119.548 119.600 -0.092 0.000 2.080 165 M HA -0.229 4.281 4.480 0.050 0.000 0.260 165 M C 2.238 178.484 176.300 -0.090 0.000 1.068 165 M CA 1.594 56.814 55.300 -0.133 0.000 1.109 165 M CB -1.440 31.123 32.600 -0.061 0.000 1.342 165 M HN 0.089 nan 8.290 nan 0.000 0.405 166 K N 0.306 120.670 120.400 -0.059 0.000 2.032 166 K HA -0.213 4.137 4.320 0.050 0.000 0.209 166 K C 2.041 178.621 176.600 -0.033 0.000 1.048 166 K CA 1.420 57.681 56.287 -0.042 0.000 0.927 166 K CB -0.302 32.175 32.500 -0.039 0.000 0.712 166 K HN 0.172 nan 8.250 nan 0.000 0.441 167 L N 1.189 122.393 121.223 -0.033 0.000 2.027 167 L HA -0.104 4.266 4.340 0.050 0.000 0.206 167 L C 1.972 178.847 176.870 0.009 0.000 1.074 167 L CA 1.551 56.398 54.840 0.011 0.000 0.745 167 L CB -0.344 41.738 42.059 0.037 0.000 0.898 167 L HN 0.242 nan 8.230 nan 0.000 0.433 168 L N -0.439 120.738 121.223 -0.076 0.000 2.093 168 L HA -0.185 4.185 4.340 0.050 0.000 0.208 168 L C 2.297 179.113 176.870 -0.089 0.000 1.085 168 L CA 1.418 56.167 54.840 -0.150 0.000 0.755 168 L CB -0.802 41.083 42.059 -0.292 0.000 0.904 168 L HN 0.382 nan 8.230 nan 0.000 0.435 169 D N 0.431 120.787 120.400 -0.073 0.000 2.123 169 D HA -0.204 4.466 4.640 0.050 0.000 0.196 169 D C 2.106 178.395 176.300 -0.018 0.000 0.992 169 D CA 1.517 55.491 54.000 -0.044 0.000 0.833 169 D CB 0.162 40.939 40.800 -0.038 0.000 0.954 169 D HN 0.161 nan 8.370 nan 0.000 0.455 170 K N 0.006 120.405 120.400 -0.002 0.000 2.002 170 K HA -0.112 4.238 4.320 0.050 0.000 0.209 170 K C 2.200 178.818 176.600 0.031 0.000 1.048 170 K CA 1.156 57.453 56.287 0.018 0.000 0.930 170 K CB -0.091 32.429 32.500 0.033 0.000 0.714 170 K HN 0.133 nan 8.250 nan 0.000 0.438 171 E N 1.024 121.253 120.200 0.048 0.000 2.085 171 E HA -0.177 4.203 4.350 0.050 0.000 0.194 171 E C 2.104 178.719 176.600 0.026 0.000 0.994 171 E CA 1.155 57.594 56.400 0.066 0.000 0.801 171 E CB -0.262 29.510 29.700 0.120 0.000 0.743 171 E HN 0.365 nan 8.360 nan 0.000 0.453 172 I N 0.526 121.094 120.570 -0.002 0.000 2.202 172 I HA -0.255 3.945 4.170 0.050 0.000 0.242 172 I C 2.567 178.682 176.117 -0.004 0.000 1.091 172 I CA 1.083 62.375 61.300 -0.012 0.000 1.368 172 I CB -0.198 37.785 38.000 -0.028 0.000 1.058 172 I HN -0.014 nan 8.210 nan 0.000 0.410 173 R N 0.864 121.363 120.500 -0.001 0.000 2.120 173 R HA -0.121 4.248 4.340 0.050 0.000 0.234 173 R C 1.769 178.074 176.300 0.008 0.000 1.123 173 R CA 1.019 57.120 56.100 0.002 0.000 0.975 173 R CB -0.145 30.156 30.300 0.002 0.000 0.866 173 R HN 0.261 nan 8.270 nan 0.000 0.446 174 K N -0.441 119.968 120.400 0.015 0.000 2.569 174 K HA 0.061 4.411 4.320 0.050 0.000 0.193 174 K C 0.591 177.200 176.600 0.015 0.000 1.026 174 K CA 0.519 56.818 56.287 0.020 0.000 1.093 174 K CB 0.593 33.112 32.500 0.033 0.000 0.849 174 K HN 0.403 nan 8.250 nan 0.000 0.509 175 G N 1.604 110.408 108.800 0.008 0.000 2.157 175 G HA2 -0.227 3.763 3.960 0.050 0.000 0.239 175 G HA3 -0.227 3.763 3.960 0.050 0.000 0.239 175 G C -0.427 174.472 174.900 -0.002 0.000 0.982 175 G CA -0.089 45.012 45.100 0.002 0.000 0.650 175 G HN 0.391 nan 8.290 nan 0.000 0.527 176 D N 0.889 121.290 120.400 0.002 0.000 2.352 176 D HA 0.355 5.025 4.640 0.050 0.000 0.245 176 D C 1.363 177.655 176.300 -0.013 0.000 1.224 176 D CA -0.150 53.849 54.000 -0.003 0.000 0.879 176 D CB 0.383 41.193 40.800 0.016 0.000 1.057 176 D HN 0.534 nan 8.370 nan 0.000 0.491 177 E N 0.978 121.167 120.200 -0.019 0.000 2.442 177 E HA -0.077 4.303 4.350 0.050 0.000 0.195 177 E C 1.579 178.163 176.600 -0.027 0.000 1.030 177 E CA 0.146 56.532 56.400 -0.023 0.000 0.869 177 E CB 0.262 29.947 29.700 -0.025 0.000 0.857 177 E HN 0.434 nan 8.360 nan 0.000 0.505 178 S N 0.480 116.164 115.700 -0.026 0.000 2.607 178 S HA 0.034 4.534 4.470 0.050 0.000 0.224 178 S C 0.791 175.383 174.600 -0.015 0.000 0.969 178 S CA -0.015 58.171 58.200 -0.024 0.000 0.927 178 S CB -0.312 62.873 63.200 -0.024 0.000 0.772 178 S HN 0.065 nan 8.310 nan 0.000 0.533 179 I N 2.321 122.876 120.570 -0.024 0.000 2.315 179 I HA 0.300 4.499 4.170 0.050 0.000 0.291 179 I C -0.504 175.595 176.117 -0.030 0.000 1.006 179 I CA -0.237 61.038 61.300 -0.042 0.000 1.265 179 I CB 1.561 39.505 38.000 -0.093 0.000 1.387 179 I HN 0.014 nan 8.210 nan 0.000 0.475 180 T N 7.083 121.630 114.554 -0.012 0.000 2.809 180 T HA 0.520 4.900 4.350 0.050 0.000 0.284 180 T C -0.043 174.674 174.700 0.029 0.000 0.992 180 T CA -0.389 61.710 62.100 -0.001 0.000 0.957 180 T CB 1.184 70.047 68.868 -0.007 0.000 0.942 180 T HN 0.263 nan 8.240 nan 0.000 0.439 181 I N 3.288 123.881 120.570 0.038 0.000 2.371 181 I HA 0.321 4.521 4.170 0.050 0.000 0.290 181 I C -0.279 175.870 176.117 0.053 0.000 1.028 181 I CA -0.602 60.756 61.300 0.097 0.000 1.345 181 I CB 1.051 39.110 38.000 0.098 0.000 1.407 181 I HN 0.245 nan 8.210 nan 0.000 0.501 182 V N 5.450 125.382 119.914 0.030 0.000 2.378 182 V HA 0.159 4.309 4.120 0.050 0.000 0.288 182 V C -0.224 175.848 176.094 -0.036 0.000 1.016 182 V CA -0.668 61.626 62.300 -0.011 0.000 0.840 182 V CB 1.628 33.436 31.823 -0.025 0.000 0.994 182 V HN 0.614 nan 8.190 nan 0.000 0.431 183 D N 3.819 124.208 120.400 -0.018 0.000 2.339 183 D HA 0.203 4.873 4.640 0.050 0.000 0.256 183 D C 0.689 176.968 176.300 -0.036 0.000 1.214 183 D CA -0.008 53.977 54.000 -0.025 0.000 0.877 183 D CB 1.683 42.478 40.800 -0.008 0.000 1.111 183 D HN 0.432 nan 8.370 nan 0.000 0.478 184 V N 1.158 121.040 119.914 -0.054 0.000 3.214 184 V HA 0.286 4.436 4.120 0.050 0.000 0.330 184 V C 0.499 176.569 176.094 -0.040 0.000 1.403 184 V CA -0.466 61.805 62.300 -0.049 0.000 1.143 184 V CB -0.403 31.378 31.823 -0.069 0.000 1.098 184 V HN 0.389 nan 8.190 nan 0.000 0.463 185 T N 2.970 117.503 114.554 -0.034 0.000 2.817 185 T HA 0.211 4.591 4.350 0.050 0.000 0.295 185 T C 0.634 175.322 174.700 -0.021 0.000 0.958 185 T CA 1.015 63.098 62.100 -0.027 0.000 1.157 185 T CB -0.376 68.479 68.868 -0.021 0.000 0.898 185 T HN 0.792 nan 8.240 nan 0.000 0.536 186 N N 0.787 119.474 118.700 -0.021 0.000 2.735 186 N HA -0.163 4.607 4.740 0.050 0.000 0.248 186 N C -0.786 174.715 175.510 -0.015 0.000 1.083 186 N CA 0.533 53.573 53.050 -0.017 0.000 0.703 186 N CB -0.566 37.913 38.487 -0.013 0.000 1.005 186 N HN 0.346 nan 8.380 nan 0.000 0.550 187 K N 0.437 120.827 120.400 -0.017 0.000 2.323 187 K HA 0.600 4.950 4.320 0.050 0.000 0.259 187 K C 0.527 177.119 176.600 -0.014 0.000 0.947 187 K CA -0.297 55.982 56.287 -0.013 0.000 0.819 187 K CB 1.673 34.164 32.500 -0.014 0.000 1.109 187 K HN 0.209 nan 8.250 nan 0.000 0.429 188 G N 2.268 111.062 108.800 -0.010 0.000 2.616 188 G HA2 0.164 4.154 3.960 0.050 0.000 0.268 188 G HA3 0.164 4.154 3.960 0.050 0.000 0.268 188 G C 1.126 176.022 174.900 -0.008 0.000 1.213 188 G CA -0.516 44.578 45.100 -0.010 0.000 0.926 188 G HN 0.680 nan 8.290 nan 0.000 0.523 189 I N -0.544 120.021 120.570 -0.007 0.000 2.113 189 I HA -0.307 3.893 4.170 0.050 0.000 0.242 189 I C 2.903 179.019 176.117 -0.002 0.000 1.064 189 I CA 1.714 63.011 61.300 -0.005 0.000 1.320 189 I CB -0.144 37.853 38.000 -0.005 0.000 1.028 189 I HN 0.536 nan 8.210 nan 0.000 0.406 190 Q N -0.106 119.691 119.800 -0.005 0.000 2.311 190 Q HA -0.128 4.242 4.340 0.050 0.000 0.203 190 Q C 1.977 177.979 176.000 0.003 0.000 0.954 190 Q CA 0.756 56.556 55.803 -0.006 0.000 0.885 190 Q CB 0.056 28.785 28.738 -0.016 0.000 0.963 190 Q HN 0.557 nan 8.270 nan 0.000 0.471 191 E N 0.028 120.230 120.200 0.004 0.000 2.076 191 E HA -0.112 4.268 4.350 0.050 0.000 0.190 191 E C 2.047 178.657 176.600 0.016 0.000 0.979 191 E CA 0.937 57.343 56.400 0.009 0.000 0.807 191 E CB 0.225 29.927 29.700 0.003 0.000 0.761 191 E HN 0.096 nan 8.360 nan 0.000 0.454 192 V N 1.708 121.628 119.914 0.010 0.000 2.343 192 V HA -0.262 3.888 4.120 0.050 0.000 0.247 192 V C 2.396 178.510 176.094 0.034 0.000 1.051 192 V CA 1.965 64.272 62.300 0.011 0.000 1.036 192 V CB -0.479 31.343 31.823 -0.003 0.000 0.654 192 V HN 0.314 nan 8.190 nan 0.000 0.451 193 E N 0.416 120.637 120.200 0.036 0.000 2.097 193 E HA -0.275 4.105 4.350 0.050 0.000 0.196 193 E C 2.183 178.851 176.600 0.112 0.000 1.000 193 E CA 1.620 58.056 56.400 0.061 0.000 0.804 193 E CB -0.178 29.537 29.700 0.024 0.000 0.740 193 E HN 0.576 nan 8.360 nan 0.000 0.454 194 A N 0.838 123.710 122.820 0.087 0.000 1.930 194 A HA -0.092 4.258 4.320 0.050 0.000 0.217 194 A C 2.203 179.868 177.584 0.134 0.000 1.175 194 A CA 0.901 53.014 52.037 0.126 0.000 0.627 194 A CB -0.491 18.553 19.000 0.074 0.000 0.815 194 A HN 0.285 nan 8.150 nan 0.000 0.443 195 L N -0.539 120.732 121.223 0.080 0.000 2.027 195 L HA -0.163 4.207 4.340 0.050 0.000 0.206 195 L C 2.490 179.393 176.870 0.055 0.000 1.074 195 L CA 1.186 56.057 54.840 0.052 0.000 0.745 195 L CB -0.535 41.539 42.059 0.026 0.000 0.898 195 L HN 0.362 nan 8.230 nan 0.000 0.433 196 I N -1.044 119.571 120.570 0.075 0.000 2.127 196 I HA -0.378 3.822 4.170 0.050 0.000 0.241 196 I C 2.474 178.644 176.117 0.089 0.000 1.075 196 I CA 1.722 63.066 61.300 0.073 0.000 1.334 196 I CB -0.483 37.573 38.000 0.095 0.000 1.040 196 I HN 0.524 nan 8.210 nan 0.000 0.405 197 W N 1.879 123.175 121.300 -0.007 0.000 2.331 197 W HA -0.288 4.398 4.660 0.043 0.000 0.291 197 W C 2.393 178.908 176.519 -0.006 0.000 1.214 197 W CA 1.647 58.989 57.345 -0.006 0.000 1.228 197 W CB -0.165 29.291 29.460 -0.007 0.000 1.135 197 W HN 0.322 nan 8.180 nan 0.000 0.537 198 Q N -0.002 119.775 119.800 -0.037 0.000 2.084 198 Q HA -0.221 4.148 4.340 0.050 0.000 0.202 198 Q C 2.180 178.079 176.000 -0.169 0.000 0.978 198 Q CA 2.270 58.014 55.803 -0.098 0.000 0.844 198 Q CB -0.314 28.417 28.738 -0.012 0.000 0.898 198 Q HN 0.351 nan 8.270 nan 0.000 0.426 199 I N -0.982 119.507 120.570 -0.135 0.000 2.480 199 I HA -0.183 4.017 4.170 0.050 0.000 0.251 199 I C 2.015 178.017 176.117 -0.192 0.000 1.124 199 I CA 0.381 61.604 61.300 -0.128 0.000 1.444 199 I CB 0.029 37.986 38.000 -0.071 0.000 1.098 199 I HN 0.011 nan 8.210 nan 0.000 0.428 200 V N 0.545 120.307 119.914 -0.253 0.000 2.307 200 V HA -0.233 3.916 4.120 0.050 0.000 0.245 200 V C 2.580 178.370 176.094 -0.508 0.000 1.045 200 V CA 1.751 63.861 62.300 -0.316 0.000 1.024 200 V CB -0.608 31.073 31.823 -0.237 0.000 0.651 200 V HN 0.433 nan 8.190 nan 0.000 0.449 201 E N 0.352 120.029 120.200 -0.872 0.000 2.049 201 E HA -0.227 4.153 4.350 0.050 0.000 0.198 201 E C 0.208 176.577 176.600 -0.386 0.000 1.007 201 E CA 2.349 58.243 56.400 -0.842 0.000 0.809 201 E CB -1.361 27.745 29.700 -0.990 0.000 0.749 201 E HN 0.434 nan 8.360 nan 0.000 0.450 202 P HA -0.153 nan 4.420 nan 0.000 0.216 202 P C 1.811 179.026 177.300 -0.142 0.000 1.153 202 P CA 2.194 65.192 63.100 -0.171 0.000 0.858 202 P CB -0.267 31.351 31.700 -0.138 0.000 0.789 203 V N -3.277 116.544 119.914 -0.155 0.000 2.548 203 V HA -0.144 4.006 4.120 0.050 0.000 0.249 203 V C 2.074 178.100 176.094 -0.114 0.000 1.055 203 V CA 1.473 63.700 62.300 -0.121 0.000 1.065 203 V CB -1.745 30.011 31.823 -0.111 0.000 0.681 203 V HN 0.010 nan 8.190 nan 0.000 0.462 204 L N 0.863 122.003 121.223 -0.137 0.000 2.191 204 L HA -0.042 4.328 4.340 0.050 0.000 0.212 204 L C 2.175 179.009 176.870 -0.061 0.000 1.103 204 L CA 1.603 56.386 54.840 -0.095 0.000 0.769 204 L CB -0.470 41.529 42.059 -0.100 0.000 0.908 204 L HN 0.389 nan 8.230 nan 0.000 0.438 205 S N -1.344 114.314 115.700 -0.070 0.000 2.614 205 S HA 0.096 4.596 4.470 0.050 0.000 0.230 205 S C 0.467 175.052 174.600 -0.025 0.000 0.952 205 S CA -0.127 58.051 58.200 -0.036 0.000 0.949 205 S CB 0.144 63.319 63.200 -0.040 0.000 0.786 205 S HN 0.225 nan 8.310 nan 0.000 0.478 206 T N 2.304 116.836 114.554 -0.037 0.000 2.824 206 T HA 0.211 4.590 4.350 0.050 0.000 0.280 206 T C -0.430 174.265 174.700 -0.007 0.000 0.995 206 T CA -0.459 61.626 62.100 -0.026 0.000 1.009 206 T CB 0.840 69.672 68.868 -0.060 0.000 0.955 206 T HN 0.318 nan 8.240 nan 0.000 0.452 207 H N 4.070 123.100 119.070 -0.067 0.000 2.668 207 H HA 0.400 4.986 4.556 0.051 0.000 0.303 207 H C -0.913 174.357 175.328 -0.096 0.000 1.074 207 H CA -0.356 55.648 56.048 -0.073 0.000 1.406 207 H CB 0.290 30.024 29.762 -0.048 0.000 1.442 207 H HN 0.492 nan 8.280 nan 0.000 0.482 208 I N 5.485 125.664 120.570 -0.652 0.000 2.389 208 I HA 0.052 4.252 4.170 0.050 0.000 0.288 208 I C -0.084 175.571 176.117 -0.770 0.000 0.999 208 I CA -0.932 60.016 61.300 -0.586 0.000 1.129 208 I CB 1.570 39.314 38.000 -0.426 0.000 1.288 208 I HN 0.542 nan 8.210 nan 0.000 0.444 209 D N 4.179 124.241 120.400 -0.564 0.000 2.423 209 D HA -0.016 4.654 4.640 0.050 0.000 0.238 209 D C 0.971 177.099 176.300 -0.287 0.000 1.142 209 D CA 0.283 54.103 54.000 -0.300 0.000 0.884 209 D CB 0.702 41.454 40.800 -0.081 0.000 1.199 209 D HN 0.494 nan 8.370 nan 0.000 0.438 210 H N 0.274 119.243 119.070 -0.170 0.000 2.456 210 H HA -0.116 4.470 4.556 0.051 0.000 0.296 210 H C 1.270 176.558 175.328 -0.067 0.000 1.079 210 H CA 1.627 57.603 56.048 -0.120 0.000 1.322 210 H CB 0.234 30.003 29.762 0.012 0.000 1.388 210 H HN 0.434 nan 8.280 nan 0.000 0.538 211 D N -0.375 120.076 120.400 0.086 0.000 2.339 211 D HA -0.040 4.630 4.640 0.050 0.000 0.217 211 D C -0.095 176.260 176.300 0.092 0.000 1.050 211 D CA 0.130 54.229 54.000 0.165 0.000 0.856 211 D CB 0.219 41.104 40.800 0.141 0.000 0.922 211 D HN 0.006 nan 8.370 nan 0.000 0.518 212 K N 0.827 121.105 120.400 -0.203 0.000 2.263 212 K HA 0.394 4.744 4.320 0.050 0.000 0.272 212 K C -0.922 175.341 176.600 -0.562 0.000 1.033 212 K CA -0.476 55.662 56.287 -0.247 0.000 0.884 212 K CB 0.669 33.033 32.500 -0.227 0.000 1.107 212 K HN 0.004 nan 8.250 nan 0.000 0.460 213 F N -0.713 119.165 119.950 -0.121 0.000 2.626 213 F HA 0.333 4.889 4.527 0.048 0.000 0.311 213 F C 0.391 175.901 175.800 -0.484 0.000 1.088 213 F CA -0.706 57.097 58.000 -0.328 0.000 0.949 213 F CB 2.207 40.958 39.000 -0.416 0.000 1.322 213 F HN 0.139 nan 8.300 nan 0.000 0.461 214 S N 1.073 116.524 115.700 -0.416 0.000 2.537 214 S HA 0.841 5.341 4.470 0.050 0.000 0.301 214 S C -1.448 172.715 174.600 -0.728 0.000 1.092 214 S CA -0.469 57.492 58.200 -0.398 0.000 1.048 214 S CB 0.993 64.056 63.200 -0.229 0.000 1.053 214 S HN 0.369 nan 8.310 nan 0.000 0.501 215 F N 0.822 120.749 119.950 -0.038 0.000 2.613 215 F HA 0.581 5.138 4.527 0.049 0.000 0.314 215 F C -0.162 175.574 175.800 -0.108 0.000 1.075 215 F CA -1.013 56.965 58.000 -0.037 0.000 0.945 215 F CB 0.780 39.803 39.000 0.039 0.000 1.310 215 F HN 0.429 nan 8.300 nan 0.000 0.467 216 F N 0.000 120.043 119.950 0.155 0.000 2.286 216 F HA 0.000 4.556 4.527 0.049 0.000 0.279 216 F CA 0.000 58.029 58.000 0.048 0.000 1.383 216 F CB 0.000 38.950 39.000 -0.083 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574