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 1q23_1_I DATA FIRST_RESID 3 DATA SEQUENCE KKITGYTTVD ISQWHRKEHF EAFQSVAQCT YNQTVQLDIT AFLKTVKKNK DATA SEQUENCE HKFYPAFIHI LARLMNAHPE FRMAMKDGEL VIWDSVHPCY TVFHEQTETF DATA SEQUENCE SSLWSEYHDD FRQFLHIYSQ DVACYGENLA YFPKGFIENM FFVSANPWVS DATA SEQUENCE FTSFDLNVAN MDNFFAPVFT MGKYYTQGDK VLMPLAIQVH HAVCDGFHVG DATA SEQUENCE RMLNELQQYC DEWQG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.629 176.600 0.048 0.000 0.988 3 K CA 0.000 56.319 56.287 0.053 0.000 0.838 3 K CB 0.000 32.538 32.500 0.063 0.000 1.064 4 K N 0.277 120.709 120.400 0.054 0.000 3.529 4 K HA -0.151 4.170 4.320 0.001 0.000 0.313 4 K C -0.479 176.129 176.600 0.014 0.000 1.316 4 K CA 1.142 57.451 56.287 0.037 0.000 0.988 4 K CB -1.122 31.402 32.500 0.040 0.000 1.252 4 K HN 0.384 nan 8.250 nan 0.000 0.438 5 I N 1.854 122.440 120.570 0.027 0.000 2.354 5 I HA 0.089 4.260 4.170 0.001 0.000 0.292 5 I C 0.919 177.071 176.117 0.057 0.000 0.989 5 I CA -0.307 61.007 61.300 0.024 0.000 1.188 5 I CB 1.661 39.684 38.000 0.039 0.000 1.342 5 I HN -0.092 nan 8.210 nan 0.000 0.457 6 T N 4.989 119.575 114.554 0.054 0.000 2.869 6 T HA 0.446 4.797 4.350 0.001 0.000 0.295 6 T C 0.581 175.423 174.700 0.237 0.000 0.987 6 T CA -0.318 61.850 62.100 0.113 0.000 1.109 6 T CB 0.834 69.724 68.868 0.036 0.000 0.932 6 T HN 0.813 nan 8.240 nan 0.000 0.518 7 G N 2.729 111.643 108.800 0.189 0.000 2.634 7 G HA2 0.533 4.494 3.960 0.001 0.000 0.255 7 G HA3 0.533 4.494 3.960 0.001 0.000 0.255 7 G C -1.102 174.029 174.900 0.385 0.000 1.205 7 G CA -0.389 44.816 45.100 0.174 0.000 0.884 7 G HN 0.927 nan 8.290 nan 0.000 0.549 8 Y N -2.662 117.717 120.300 0.132 0.000 2.725 8 Y HA 0.728 5.279 4.550 0.002 0.000 0.333 8 Y C -0.325 175.560 175.900 -0.024 0.000 1.242 8 Y CA -0.987 57.159 58.100 0.077 0.000 1.059 8 Y CB 1.255 39.750 38.460 0.059 0.000 1.306 8 Y HN 0.784 nan 8.280 nan 0.000 0.454 9 T N -0.881 113.721 114.554 0.079 0.000 2.876 9 T HA 0.507 4.858 4.350 0.001 0.000 0.289 9 T C -0.756 173.928 174.700 -0.027 0.000 1.014 9 T CA -0.593 61.485 62.100 -0.037 0.000 0.986 9 T CB 1.536 70.353 68.868 -0.085 0.000 1.021 9 T HN 0.813 nan 8.240 nan 0.000 0.458 10 T N 3.066 117.593 114.554 -0.044 0.000 2.901 10 T HA 0.409 4.759 4.350 0.001 0.000 0.301 10 T C 0.048 174.644 174.700 -0.175 0.000 1.012 10 T CA -0.245 61.808 62.100 -0.079 0.000 1.135 10 T CB 0.428 69.270 68.868 -0.044 0.000 0.936 10 T HN 0.601 nan 8.240 nan 0.000 0.539 11 V N 4.331 124.091 119.914 -0.256 0.000 2.439 11 V HA 0.219 4.340 4.120 0.001 0.000 0.282 11 V C 0.343 176.269 176.094 -0.280 0.000 1.039 11 V CA -0.782 61.292 62.300 -0.376 0.000 0.913 11 V CB 1.629 33.081 31.823 -0.619 0.000 0.983 11 V HN 0.792 nan 8.190 nan 0.000 0.460 12 D N 4.049 124.309 120.400 -0.235 0.000 2.365 12 D HA 0.249 4.889 4.640 0.001 0.000 0.237 12 D C 0.828 177.070 176.300 -0.095 0.000 1.190 12 D CA -0.123 53.797 54.000 -0.133 0.000 0.867 12 D CB 1.080 41.826 40.800 -0.089 0.000 1.050 12 D HN 0.446 nan 8.370 nan 0.000 0.491 13 I N 2.427 122.967 120.570 -0.050 0.000 3.001 13 I HA -0.187 3.984 4.170 0.001 0.000 0.268 13 I C 2.231 178.438 176.117 0.149 0.000 1.267 13 I CA 0.595 61.948 61.300 0.088 0.000 1.472 13 I CB -0.055 37.991 38.000 0.077 0.000 1.089 13 I HN 0.357 nan 8.210 nan 0.000 0.468 14 S N -0.202 115.545 115.700 0.078 0.000 2.496 14 S HA -0.124 4.347 4.470 0.001 0.000 0.224 14 S C 1.893 176.529 174.600 0.061 0.000 0.996 14 S CA 0.486 58.728 58.200 0.070 0.000 0.927 14 S CB -0.007 63.217 63.200 0.041 0.000 0.774 14 S HN 0.357 nan 8.310 nan 0.000 0.524 15 Q N -0.381 119.449 119.800 0.049 0.000 2.319 15 Q HA 0.316 4.657 4.340 0.001 0.000 0.209 15 Q C -0.413 175.603 176.000 0.027 0.000 0.884 15 Q CA -0.357 55.451 55.803 0.009 0.000 0.938 15 Q CB 0.046 28.763 28.738 -0.036 0.000 1.098 15 Q HN 0.679 nan 8.270 nan 0.000 0.517 16 W N 0.835 122.058 121.300 -0.128 0.000 2.190 16 W HA 0.097 4.758 4.660 0.002 0.000 0.330 16 W C 0.668 177.138 176.519 -0.081 0.000 1.299 16 W CA -0.152 57.111 57.345 -0.136 0.000 1.215 16 W CB 0.533 29.927 29.460 -0.109 0.000 1.147 16 W HN 0.251 nan 8.180 nan 0.000 0.563 17 H N 3.924 123.118 119.070 0.207 0.000 2.518 17 H HA -0.014 4.543 4.556 0.002 0.000 0.289 17 H C 1.191 176.378 175.328 -0.234 0.000 1.051 17 H CA 1.353 57.391 56.048 -0.017 0.000 1.280 17 H CB 0.289 30.049 29.762 -0.004 0.000 1.380 17 H HN 0.293 nan 8.280 nan 0.000 0.566 18 R N 0.858 120.987 120.500 -0.618 0.000 2.609 18 R HA 0.066 4.407 4.340 0.001 0.000 0.326 18 R C 1.780 177.812 176.300 -0.446 0.000 1.090 18 R CA -0.141 55.534 56.100 -0.709 0.000 1.072 18 R CB 0.553 30.088 30.300 -1.274 0.000 1.330 18 R HN 0.190 nan 8.270 nan 0.000 0.572 19 K N 1.758 122.058 120.400 -0.165 0.000 2.097 19 K HA -0.197 4.124 4.320 0.001 0.000 0.206 19 K C 1.447 178.078 176.600 0.052 0.000 1.049 19 K CA 1.588 57.896 56.287 0.036 0.000 0.933 19 K CB 0.248 32.812 32.500 0.107 0.000 0.717 19 K HN 0.128 nan 8.250 nan 0.000 0.442 20 E N -0.773 119.412 120.200 -0.024 0.000 2.107 20 E HA -0.149 4.202 4.350 0.001 0.000 0.191 20 E C 1.782 178.184 176.600 -0.331 0.000 0.982 20 E CA 1.100 57.392 56.400 -0.181 0.000 0.809 20 E CB 0.069 29.599 29.700 -0.283 0.000 0.756 20 E HN 0.465 nan 8.360 nan 0.000 0.459 21 H N -0.610 118.277 119.070 -0.304 0.000 2.293 21 H HA -0.128 4.429 4.556 0.001 0.000 0.300 21 H C 1.709 176.765 175.328 -0.453 0.000 1.082 21 H CA 1.706 57.438 56.048 -0.526 0.000 1.308 21 H CB -0.588 29.003 29.762 -0.285 0.000 1.375 21 H HN 0.192 nan 8.280 nan 0.000 0.495 22 F N 1.825 121.678 119.950 -0.161 0.000 2.091 22 F HA -0.245 4.283 4.527 0.002 0.000 0.299 22 F C 2.184 177.989 175.800 0.009 0.000 1.103 22 F CA 1.729 59.707 58.000 -0.037 0.000 1.228 22 F CB -0.100 38.863 39.000 -0.062 0.000 0.984 22 F HN 0.144 nan 8.300 nan 0.000 0.477 23 E N 0.164 120.348 120.200 -0.027 0.000 2.085 23 E HA -0.243 4.108 4.350 0.001 0.000 0.194 23 E C 2.352 178.829 176.600 -0.205 0.000 0.994 23 E CA 1.097 57.429 56.400 -0.114 0.000 0.801 23 E CB -0.439 29.253 29.700 -0.013 0.000 0.743 23 E HN 0.547 nan 8.360 nan 0.000 0.453 24 A N 0.567 123.204 122.820 -0.304 0.000 1.902 24 A HA -0.126 4.195 4.320 0.001 0.000 0.217 24 A C 1.812 179.274 177.584 -0.203 0.000 1.181 24 A CA 1.056 52.890 52.037 -0.338 0.000 0.623 24 A CB -0.720 17.924 19.000 -0.593 0.000 0.818 24 A HN 0.250 nan 8.150 nan 0.000 0.443 25 F N -0.844 119.038 119.950 -0.114 0.000 2.811 25 F HA 0.006 4.534 4.527 0.001 0.000 0.301 25 F C 2.181 177.985 175.800 0.006 0.000 1.151 25 F CA 0.085 58.058 58.000 -0.045 0.000 1.412 25 F CB 0.326 39.344 39.000 0.030 0.000 1.113 25 F HN 0.202 nan 8.300 nan 0.000 0.579 26 Q N -0.203 119.584 119.800 -0.022 0.000 2.282 26 Q HA 0.083 4.424 4.340 0.001 0.000 0.206 26 Q C 1.184 177.187 176.000 0.005 0.000 0.878 26 Q CA 0.497 56.273 55.803 -0.045 0.000 0.944 26 Q CB 0.663 29.212 28.738 -0.315 0.000 1.100 26 Q HN 0.479 nan 8.270 nan 0.000 0.509 27 S N -1.972 113.732 115.700 0.006 0.000 3.756 27 S HA 0.081 4.552 4.470 0.001 0.000 0.183 27 S C 1.303 175.913 174.600 0.017 0.000 1.093 27 S CA 0.312 58.515 58.200 0.004 0.000 1.303 27 S CB -0.478 62.708 63.200 -0.024 0.000 1.593 27 S HN -0.061 nan 8.310 nan 0.000 0.841 28 V N 2.199 122.108 119.914 -0.009 0.000 2.332 28 V HA 0.181 4.302 4.120 0.001 0.000 0.248 28 V C 1.853 177.961 176.094 0.023 0.000 1.055 28 V CA 2.292 64.590 62.300 -0.003 0.000 1.038 28 V CB -0.897 30.911 31.823 -0.024 0.000 0.651 28 V HN 0.897 nan 8.190 nan 0.000 0.450 29 A N 0.023 122.869 122.820 0.043 0.000 2.684 29 A HA 0.320 4.641 4.320 0.001 0.000 0.288 29 A C 0.894 178.616 177.584 0.230 0.000 1.337 29 A CA -0.086 52.025 52.037 0.124 0.000 0.946 29 A CB -0.453 18.621 19.000 0.122 0.000 1.093 29 A HN 0.727 nan 8.150 nan 0.000 0.543 30 Q N 0.669 120.557 119.800 0.147 0.000 2.311 30 Q HA 0.389 4.730 4.340 0.001 0.000 0.272 30 Q C -0.285 175.733 176.000 0.030 0.000 1.012 30 Q CA 0.230 56.116 55.803 0.138 0.000 0.891 30 Q CB 0.329 29.144 28.738 0.128 0.000 1.201 30 Q HN 0.788 nan 8.270 nan 0.000 0.391 31 C N 0.345 119.586 119.300 -0.098 0.000 3.321 31 C HA 0.799 5.259 4.460 0.001 0.000 0.329 31 C C -0.553 174.297 174.990 -0.233 0.000 1.394 31 C CA -0.864 58.090 59.018 -0.107 0.000 1.291 31 C CB 1.552 29.285 27.740 -0.012 0.000 1.606 31 C HN 0.783 nan 8.230 nan 0.000 0.463 32 T N 0.750 115.249 114.554 -0.093 0.000 2.907 32 T HA 0.859 5.210 4.350 0.001 0.000 0.292 32 T C -1.563 173.177 174.700 0.066 0.000 1.043 32 T CA -0.239 61.815 62.100 -0.077 0.000 1.003 32 T CB 1.330 70.192 68.868 -0.011 0.000 1.084 32 T HN 1.103 nan 8.240 nan 0.000 0.483 33 Y N 0.161 120.418 120.300 -0.071 0.000 2.504 33 Y HA 0.737 5.288 4.550 0.002 0.000 0.344 33 Y C -0.906 174.975 175.900 -0.032 0.000 1.023 33 Y CA -1.302 56.763 58.100 -0.058 0.000 1.020 33 Y CB 0.824 39.230 38.460 -0.090 0.000 1.282 33 Y HN 0.439 nan 8.280 nan 0.000 0.454 34 N N 2.762 121.531 118.700 0.116 0.000 2.405 34 N HA 0.426 5.167 4.740 0.001 0.000 0.299 34 N C -1.500 174.090 175.510 0.134 0.000 1.075 34 N CA -0.981 52.114 53.050 0.075 0.000 0.884 34 N CB 1.590 40.116 38.487 0.064 0.000 1.194 34 N HN 0.736 nan 8.380 nan 0.000 0.491 35 Q N -0.033 119.838 119.800 0.118 0.000 2.359 35 Q HA 0.589 4.929 4.340 0.001 0.000 0.274 35 Q C -1.503 174.589 176.000 0.153 0.000 1.074 35 Q CA -0.810 55.073 55.803 0.134 0.000 0.810 35 Q CB 1.659 30.483 28.738 0.143 0.000 1.342 35 Q HN 0.364 nan 8.270 nan 0.000 0.427 36 T N 1.727 116.385 114.554 0.174 0.000 2.829 36 T HA 0.625 4.976 4.350 0.001 0.000 0.280 36 T C -0.765 174.051 174.700 0.193 0.000 0.999 36 T CA -0.424 61.821 62.100 0.241 0.000 0.983 36 T CB 1.606 70.659 68.868 0.308 0.000 0.968 36 T HN 0.466 nan 8.240 nan 0.000 0.446 37 V N 2.518 122.549 119.914 0.195 0.000 3.074 37 V HA 0.474 4.595 4.120 0.001 0.000 0.314 37 V C -0.928 175.247 176.094 0.135 0.000 1.117 37 V CA -1.029 61.357 62.300 0.143 0.000 1.014 37 V CB 2.371 34.267 31.823 0.121 0.000 1.057 37 V HN 0.663 nan 8.190 nan 0.000 0.438 38 Q N 2.619 122.483 119.800 0.106 0.000 2.563 38 Q HA 0.441 4.782 4.340 0.001 0.000 0.232 38 Q C -0.670 175.353 176.000 0.038 0.000 1.106 38 Q CA -0.089 55.767 55.803 0.088 0.000 0.913 38 Q CB 1.270 30.087 28.738 0.130 0.000 1.175 38 Q HN 0.551 nan 8.270 nan 0.000 0.540 39 L N 1.800 123.039 121.223 0.028 0.000 2.397 39 L HA 0.141 4.482 4.340 0.001 0.000 0.271 39 L C 0.223 177.086 176.870 -0.012 0.000 1.148 39 L CA -0.058 54.799 54.840 0.028 0.000 0.825 39 L CB 0.906 42.997 42.059 0.054 0.000 1.117 39 L HN 0.410 nan 8.230 nan 0.000 0.456 40 D N 4.689 125.092 120.400 0.004 0.000 2.393 40 D HA 0.125 4.765 4.640 0.001 0.000 0.232 40 D C 0.702 177.019 176.300 0.030 0.000 1.192 40 D CA -0.255 53.740 54.000 -0.008 0.000 0.882 40 D CB 0.505 41.309 40.800 0.006 0.000 1.038 40 D HN 0.463 nan 8.370 nan 0.000 0.499 41 I N 0.641 121.222 120.570 0.018 0.000 3.904 41 I HA 0.139 4.309 4.170 0.001 0.000 0.333 41 I C 1.186 177.358 176.117 0.092 0.000 1.361 41 I CA -0.442 60.928 61.300 0.116 0.000 1.116 41 I CB 0.112 38.215 38.000 0.172 0.000 1.028 41 I HN -0.006 nan 8.210 nan 0.000 0.398 42 T N 1.823 116.387 114.554 0.017 0.000 2.570 42 T HA -0.290 4.061 4.350 0.001 0.000 0.266 42 T C 2.130 176.855 174.700 0.041 0.000 1.071 42 T CA 2.428 64.526 62.100 -0.003 0.000 1.172 42 T CB -0.458 68.405 68.868 -0.008 0.000 0.864 42 T HN 0.630 nan 8.240 nan 0.000 0.421 43 A N 0.963 123.832 122.820 0.081 0.000 1.858 43 A HA -0.039 4.282 4.320 0.001 0.000 0.216 43 A C 2.084 179.765 177.584 0.161 0.000 1.190 43 A CA 1.751 53.848 52.037 0.099 0.000 0.617 43 A CB -1.154 17.912 19.000 0.111 0.000 0.827 43 A HN 0.458 nan 8.150 nan 0.000 0.443 44 F N 0.303 120.312 119.950 0.098 0.000 2.120 44 F HA -0.186 4.341 4.527 0.001 0.000 0.300 44 F C 1.964 177.859 175.800 0.160 0.000 1.095 44 F CA 1.798 59.896 58.000 0.163 0.000 1.249 44 F CB -0.167 38.934 39.000 0.167 0.000 0.995 44 F HN 0.182 nan 8.300 nan 0.000 0.480 45 L N -0.189 121.128 121.223 0.158 0.000 2.141 45 L HA -0.203 4.138 4.340 0.001 0.000 0.209 45 L C 2.303 179.140 176.870 -0.055 0.000 1.094 45 L CA 1.483 56.337 54.840 0.023 0.000 0.763 45 L CB -0.511 41.489 42.059 -0.098 0.000 0.908 45 L HN 0.159 nan 8.230 nan 0.000 0.437 46 K N -0.622 119.754 120.400 -0.040 0.000 2.002 46 K HA -0.152 4.168 4.320 0.001 0.000 0.209 46 K C 1.927 178.473 176.600 -0.089 0.000 1.048 46 K CA 2.143 58.398 56.287 -0.055 0.000 0.930 46 K CB -0.334 32.145 32.500 -0.035 0.000 0.714 46 K HN 0.229 nan 8.250 nan 0.000 0.438 47 T N 0.460 114.948 114.554 -0.109 0.000 2.624 47 T HA -0.188 4.162 4.350 0.001 0.000 0.268 47 T C 1.864 176.449 174.700 -0.193 0.000 1.041 47 T CA 1.789 63.780 62.100 -0.182 0.000 1.159 47 T CB -0.454 68.308 68.868 -0.177 0.000 0.863 47 T HN -0.051 nan 8.240 nan 0.000 0.434 48 V N 1.373 121.168 119.914 -0.198 0.000 2.295 48 V HA -0.197 3.923 4.120 0.001 0.000 0.246 48 V C 2.487 178.550 176.094 -0.052 0.000 1.049 48 V CA 1.678 63.936 62.300 -0.070 0.000 1.024 48 V CB -0.508 31.280 31.823 -0.059 0.000 0.648 48 V HN 0.484 nan 8.190 nan 0.000 0.447 49 K N 0.188 120.554 120.400 -0.056 0.000 2.057 49 K HA -0.199 4.122 4.320 0.001 0.000 0.206 49 K C 2.306 178.849 176.600 -0.095 0.000 1.050 49 K CA 1.544 57.802 56.287 -0.048 0.000 0.935 49 K CB -0.236 32.243 32.500 -0.036 0.000 0.715 49 K HN 0.440 nan 8.250 nan 0.000 0.439 50 K N 1.152 121.480 120.400 -0.120 0.000 2.025 50 K HA -0.070 4.250 4.320 0.001 0.000 0.207 50 K C 0.540 177.026 176.600 -0.190 0.000 1.049 50 K CA 0.979 57.185 56.287 -0.134 0.000 0.933 50 K CB 0.015 32.442 32.500 -0.122 0.000 0.714 50 K HN 0.094 nan 8.250 nan 0.000 0.438 51 N N 1.155 119.684 118.700 -0.285 0.000 2.364 51 N HA 0.035 4.776 4.740 0.001 0.000 0.264 51 N C -0.636 174.536 175.510 -0.563 0.000 1.263 51 N CA -0.166 52.623 53.050 -0.435 0.000 0.959 51 N CB 0.864 39.070 38.487 -0.468 0.000 1.204 51 N HN 0.031 nan 8.380 nan 0.000 0.550 52 K N 1.121 121.154 120.400 -0.612 0.000 2.432 52 K HA 0.189 4.510 4.320 0.001 0.000 0.226 52 K C -1.087 175.395 176.600 -0.197 0.000 1.057 52 K CA -0.385 55.717 56.287 -0.309 0.000 1.034 52 K CB -0.128 32.294 32.500 -0.130 0.000 1.561 52 K HN 0.445 nan 8.250 nan 0.000 0.492 53 H N 1.133 120.258 119.070 0.092 0.000 2.492 53 H HA 0.259 4.816 4.556 0.002 0.000 0.345 53 H C -0.439 175.000 175.328 0.184 0.000 1.136 53 H CA -0.769 55.383 56.048 0.172 0.000 1.202 53 H CB 1.436 31.325 29.762 0.212 0.000 1.524 53 H HN 0.156 nan 8.280 nan 0.000 0.506 54 K N 1.560 122.180 120.400 0.367 0.000 2.350 54 K HA 0.014 4.335 4.320 0.001 0.000 0.279 54 K C 0.875 177.707 176.600 0.385 0.000 1.027 54 K CA -0.167 56.317 56.287 0.328 0.000 0.969 54 K CB 0.731 33.405 32.500 0.290 0.000 0.954 54 K HN 0.447 nan 8.250 nan 0.000 0.474 55 F N 3.454 123.557 119.950 0.255 0.000 2.146 55 F HA -0.230 4.298 4.527 0.002 0.000 0.298 55 F C 1.720 177.763 175.800 0.405 0.000 1.096 55 F CA 1.283 59.470 58.000 0.312 0.000 1.275 55 F CB -0.017 39.154 39.000 0.285 0.000 1.008 55 F HN 0.669 nan 8.300 nan 0.000 0.480 56 Y N 2.432 122.934 120.300 0.336 0.000 2.089 56 Y HA -0.067 4.484 4.550 0.002 0.000 0.282 56 Y C -0.702 175.175 175.900 -0.037 0.000 1.139 56 Y CA 1.065 59.280 58.100 0.192 0.000 1.123 56 Y CB -2.224 36.349 38.460 0.188 0.000 0.980 56 Y HN 0.015 nan 8.280 nan 0.000 0.493 57 P HA -0.171 nan 4.420 nan 0.000 0.218 57 P C 1.362 178.708 177.300 0.076 0.000 1.148 57 P CA 2.412 65.140 63.100 -0.619 0.000 0.822 57 P CB -0.342 30.691 31.700 -1.111 0.000 0.784 58 A N -0.617 122.305 122.820 0.169 0.000 1.858 58 A HA -0.183 4.138 4.320 0.001 0.000 0.216 58 A C 2.182 179.727 177.584 -0.066 0.000 1.190 58 A CA 1.383 53.434 52.037 0.023 0.000 0.617 58 A CB -1.802 17.137 19.000 -0.101 0.000 0.827 58 A HN 0.113 nan 8.150 nan 0.000 0.443 59 F N 0.664 120.499 119.950 -0.191 0.000 2.134 59 F HA -0.126 4.402 4.527 0.002 0.000 0.299 59 F C 2.045 177.663 175.800 -0.302 0.000 1.097 59 F CA 1.546 59.276 58.000 -0.451 0.000 1.264 59 F CB -0.197 38.455 39.000 -0.581 0.000 1.001 59 F HN 0.169 nan 8.300 nan 0.000 0.479 60 I N -0.607 119.906 120.570 -0.095 0.000 2.248 60 I HA -0.397 3.774 4.170 0.001 0.000 0.248 60 I C 2.579 178.574 176.117 -0.203 0.000 1.107 60 I CA 1.832 63.050 61.300 -0.137 0.000 1.373 60 I CB -0.849 37.050 38.000 -0.168 0.000 1.055 60 I HN 0.298 nan 8.210 nan 0.000 0.418 61 H N 1.210 120.125 119.070 -0.259 0.000 2.389 61 H HA -0.104 4.452 4.556 0.001 0.000 0.299 61 H C 2.354 177.456 175.328 -0.376 0.000 1.081 61 H CA 1.543 57.391 56.048 -0.333 0.000 1.345 61 H CB 0.217 29.972 29.762 -0.011 0.000 1.393 61 H HN 0.316 nan 8.280 nan 0.000 0.520 62 I N 0.578 120.824 120.570 -0.541 0.000 2.353 62 I HA -0.265 3.906 4.170 0.001 0.000 0.248 62 I C 2.471 178.217 176.117 -0.618 0.000 1.119 62 I CA 0.453 61.395 61.300 -0.598 0.000 1.417 62 I CB -0.120 37.440 38.000 -0.734 0.000 1.078 62 I HN 0.202 nan 8.210 nan 0.000 0.421 63 L N 0.661 121.428 121.223 -0.759 0.000 1.989 63 L HA -0.241 4.100 4.340 0.001 0.000 0.211 63 L C 2.939 179.440 176.870 -0.615 0.000 1.071 63 L CA 1.631 56.014 54.840 -0.763 0.000 0.749 63 L CB -0.995 40.638 42.059 -0.710 0.000 0.890 63 L HN 0.239 nan 8.230 nan 0.000 0.431 64 A N 0.138 122.743 122.820 -0.357 0.000 1.892 64 A HA -0.235 4.086 4.320 0.001 0.000 0.218 64 A C 2.396 179.528 177.584 -0.754 0.000 1.188 64 A CA 1.749 53.506 52.037 -0.466 0.000 0.631 64 A CB -0.592 18.222 19.000 -0.310 0.000 0.822 64 A HN 0.344 nan 8.150 nan 0.000 0.447 65 R N -0.679 119.472 120.500 -0.582 0.000 2.096 65 R HA -0.153 4.188 4.340 0.001 0.000 0.240 65 R C 2.094 178.202 176.300 -0.320 0.000 1.139 65 R CA 1.711 57.586 56.100 -0.374 0.000 0.952 65 R CB -0.678 29.497 30.300 -0.209 0.000 0.854 65 R HN 0.549 nan 8.270 nan 0.000 0.436 66 L N 0.058 121.067 121.223 -0.357 0.000 2.056 66 L HA -0.162 4.179 4.340 0.001 0.000 0.207 66 L C 2.573 179.227 176.870 -0.360 0.000 1.078 66 L CA 0.952 55.600 54.840 -0.320 0.000 0.749 66 L CB -0.349 41.451 42.059 -0.431 0.000 0.901 66 L HN 0.164 nan 8.230 nan 0.000 0.433 67 M N -0.638 118.595 119.600 -0.611 0.000 2.229 67 M HA -0.132 4.349 4.480 0.001 0.000 0.264 67 M C 1.458 177.590 176.300 -0.279 0.000 1.063 67 M CA 1.382 56.356 55.300 -0.543 0.000 1.114 67 M CB -1.063 30.943 32.600 -0.989 0.000 1.387 67 M HN 0.310 nan 8.290 nan 0.000 0.420 68 N N 0.083 118.537 118.700 -0.410 0.000 2.398 68 N HA 0.142 4.882 4.740 0.001 0.000 0.188 68 N C 1.081 176.471 175.510 -0.200 0.000 1.122 68 N CA 0.429 53.284 53.050 -0.326 0.000 0.866 68 N CB 0.468 38.616 38.487 -0.565 0.000 0.970 68 N HN 0.280 nan 8.380 nan 0.000 0.462 69 A N -0.205 122.480 122.820 -0.226 0.000 2.343 69 A HA 0.123 4.444 4.320 0.001 0.000 0.223 69 A C -0.056 177.199 177.584 -0.548 0.000 1.214 69 A CA 0.204 52.034 52.037 -0.345 0.000 0.900 69 A CB 0.254 19.025 19.000 -0.382 0.000 0.942 69 A HN 0.150 nan 8.150 nan 0.000 0.507 70 H N -0.475 118.646 119.070 0.086 0.000 2.924 70 H HA 0.219 4.776 4.556 0.002 0.000 0.333 70 H C -2.268 173.036 175.328 -0.040 0.000 0.979 70 H CA -1.631 54.457 56.048 0.066 0.000 1.326 70 H CB 1.716 31.578 29.762 0.168 0.000 1.600 70 H HN 0.049 nan 8.280 nan 0.000 0.520 71 P HA -0.204 nan 4.420 nan 0.000 0.218 71 P C 1.279 178.454 177.300 -0.208 0.000 1.148 71 P CA 1.192 64.232 63.100 -0.100 0.000 0.822 71 P CB 0.445 32.072 31.700 -0.121 0.000 0.784 72 E N 0.239 120.211 120.200 -0.381 0.000 2.209 72 E HA -0.187 4.164 4.350 0.001 0.000 0.196 72 E C 1.460 177.750 176.600 -0.517 0.000 0.993 72 E CA 1.100 57.169 56.400 -0.552 0.000 0.819 72 E CB -1.413 27.736 29.700 -0.918 0.000 0.745 72 E HN 0.369 nan 8.360 nan 0.000 0.477 73 F N 0.896 120.794 119.950 -0.086 0.000 2.797 73 F HA 0.236 4.763 4.527 0.001 0.000 0.302 73 F C 1.530 177.311 175.800 -0.031 0.000 1.130 73 F CA 0.020 57.969 58.000 -0.085 0.000 1.387 73 F CB 0.252 39.175 39.000 -0.128 0.000 1.107 73 F HN -0.166 nan 8.300 nan 0.000 0.577 74 R N -0.007 120.540 120.500 0.079 0.000 2.690 74 R HA 0.340 4.681 4.340 0.001 0.000 0.419 74 R C -0.217 176.069 176.300 -0.024 0.000 1.090 74 R CA -0.065 56.129 56.100 0.157 0.000 1.064 74 R CB 0.398 30.783 30.300 0.141 0.000 1.391 74 R HN 0.246 nan 8.270 nan 0.000 0.586 75 M N 0.519 120.092 119.600 -0.046 0.000 2.573 75 M HA 0.716 5.197 4.480 0.001 0.000 0.309 75 M C -0.281 176.049 176.300 0.050 0.000 1.202 75 M CA -0.748 54.450 55.300 -0.171 0.000 0.975 75 M CB 2.129 34.594 32.600 -0.224 0.000 1.600 75 M HN 0.113 nan 8.290 nan 0.000 0.479 76 A N 1.771 124.578 122.820 -0.022 0.000 2.608 76 A HA 0.735 5.055 4.320 0.001 0.000 0.292 76 A C -1.531 176.041 177.584 -0.020 0.000 1.066 76 A CA -0.825 51.241 52.037 0.048 0.000 0.676 76 A CB 1.715 20.675 19.000 -0.066 0.000 1.277 76 A HN 0.722 nan 8.150 nan 0.000 0.413 77 M N 1.806 121.384 119.600 -0.036 0.000 2.080 77 M HA 0.361 4.842 4.480 0.001 0.000 0.350 77 M C -0.240 176.013 176.300 -0.079 0.000 1.173 77 M CA 0.141 55.421 55.300 -0.034 0.000 1.052 77 M CB 0.377 32.959 32.600 -0.030 0.000 1.577 77 M HN 0.675 nan 8.290 nan 0.000 0.455 78 K N 3.413 123.727 120.400 -0.143 0.000 2.358 78 K HA 0.237 4.558 4.320 0.001 0.000 0.260 78 K C -0.708 175.860 176.600 -0.054 0.000 0.956 78 K CA -0.241 55.975 56.287 -0.117 0.000 0.834 78 K CB 0.946 33.280 32.500 -0.276 0.000 1.102 78 K HN 0.613 nan 8.250 nan 0.000 0.431 79 D N 3.474 123.871 120.400 -0.006 0.000 2.708 79 D HA -0.193 4.448 4.640 0.001 0.000 0.236 79 D C 0.618 176.930 176.300 0.020 0.000 1.146 79 D CA 1.674 55.685 54.000 0.019 0.000 0.662 79 D CB -1.289 39.533 40.800 0.038 0.000 1.059 79 D HN 1.089 nan 8.370 nan 0.000 0.428 80 G N -0.142 108.669 108.800 0.019 0.000 2.179 80 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 80 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 80 G C 0.059 174.985 174.900 0.043 0.000 0.977 80 G CA 0.803 45.924 45.100 0.035 0.000 0.641 80 G HN 0.816 nan 8.290 nan 0.000 0.533 81 E N -0.484 119.729 120.200 0.021 0.000 2.343 81 E HA 0.697 5.048 4.350 0.001 0.000 0.270 81 E C -0.748 175.833 176.600 -0.031 0.000 0.895 81 E CA -1.362 55.046 56.400 0.012 0.000 0.767 81 E CB 1.798 31.502 29.700 0.007 0.000 1.248 81 E HN 0.428 nan 8.360 nan 0.000 0.440 82 L N 2.496 123.686 121.223 -0.054 0.000 2.367 82 L HA 0.396 4.737 4.340 0.001 0.000 0.275 82 L C -1.162 175.568 176.870 -0.233 0.000 1.129 82 L CA -0.049 54.715 54.840 -0.128 0.000 0.839 82 L CB 1.236 43.132 42.059 -0.272 0.000 1.133 82 L HN 0.506 nan 8.230 nan 0.000 0.453 83 V N 5.972 125.697 119.914 -0.314 0.000 3.007 83 V HA 0.491 4.612 4.120 0.001 0.000 0.311 83 V C -0.455 175.341 176.094 -0.496 0.000 1.120 83 V CA -0.635 61.434 62.300 -0.384 0.000 0.980 83 V CB 2.453 33.944 31.823 -0.553 0.000 1.033 83 V HN 0.601 nan 8.190 nan 0.000 0.429 84 I N 2.551 122.888 120.570 -0.388 0.000 2.354 84 I HA 0.311 4.482 4.170 0.001 0.000 0.286 84 I C -0.629 175.385 176.117 -0.171 0.000 1.007 84 I CA -0.294 60.808 61.300 -0.331 0.000 1.167 84 I CB 1.136 39.002 38.000 -0.225 0.000 1.320 84 I HN 0.616 nan 8.210 nan 0.000 0.458 85 W N 5.385 126.687 121.300 0.004 0.000 2.193 85 W HA 0.045 4.706 4.660 0.001 0.000 0.338 85 W C 1.211 177.735 176.519 0.007 0.000 1.310 85 W CA -0.677 56.687 57.345 0.031 0.000 1.243 85 W CB 0.362 29.813 29.460 -0.016 0.000 1.165 85 W HN 0.509 nan 8.180 nan 0.000 0.566 86 D N 0.810 121.386 120.400 0.294 0.000 2.149 86 D HA -0.117 4.523 4.640 0.001 0.000 0.198 86 D C 0.851 177.204 176.300 0.088 0.000 0.990 86 D CA 1.601 55.688 54.000 0.145 0.000 0.839 86 D CB -0.056 40.819 40.800 0.124 0.000 0.948 86 D HN 0.255 nan 8.370 nan 0.000 0.460 87 S N -0.924 114.813 115.700 0.062 0.000 2.579 87 S HA 0.612 5.082 4.470 0.001 0.000 0.272 87 S C -0.578 173.886 174.600 -0.227 0.000 1.141 87 S CA -0.946 57.207 58.200 -0.078 0.000 0.843 87 S CB 2.309 65.475 63.200 -0.058 0.000 1.122 87 S HN -0.021 nan 8.310 nan 0.000 0.468 88 V N -0.921 118.807 119.914 -0.309 0.000 3.113 88 V HA 0.763 4.884 4.120 0.001 0.000 0.316 88 V C -1.059 174.775 176.094 -0.433 0.000 1.125 88 V CA -0.837 61.233 62.300 -0.384 0.000 1.026 88 V CB 1.627 33.433 31.823 -0.029 0.000 1.080 88 V HN 1.073 nan 8.190 nan 0.000 0.444 89 H N 0.635 119.764 119.070 0.100 0.000 2.679 89 H HA 0.519 5.076 4.556 0.001 0.000 0.360 89 H C -2.868 172.443 175.328 -0.028 0.000 1.105 89 H CA -1.910 54.229 56.048 0.152 0.000 1.196 89 H CB 2.304 32.152 29.762 0.143 0.000 1.636 89 H HN 0.525 nan 8.280 nan 0.000 0.531 90 P HA -0.049 nan 4.420 nan 0.000 0.264 90 P C -0.038 177.197 177.300 -0.107 0.000 1.193 90 P CA 0.118 62.903 63.100 -0.526 0.000 0.763 90 P CB 0.467 32.112 31.700 -0.091 0.000 0.810 91 C N 7.134 126.251 119.300 -0.304 0.000 2.291 91 C HA 0.599 5.060 4.460 0.001 0.000 0.322 91 C C -0.452 174.558 174.990 0.033 0.000 1.205 91 C CA -0.563 58.401 59.018 -0.090 0.000 1.495 91 C CB -1.690 26.000 27.740 -0.083 0.000 2.127 91 C HN 0.597 nan 8.230 nan 0.000 0.452 92 Y N 2.981 123.376 120.300 0.158 0.000 2.587 92 Y HA 0.820 5.371 4.550 0.001 0.000 0.337 92 Y C 0.343 176.428 175.900 0.309 0.000 1.065 92 Y CA -1.018 57.224 58.100 0.236 0.000 1.126 92 Y CB 0.180 38.720 38.460 0.134 0.000 1.279 92 Y HN 0.558 nan 8.280 nan 0.000 0.489 93 T N -0.534 114.366 114.554 0.576 0.000 2.918 93 T HA 0.702 5.052 4.350 0.001 0.000 0.283 93 T C -0.803 174.235 174.700 0.563 0.000 1.001 93 T CA -0.723 61.657 62.100 0.468 0.000 1.041 93 T CB 1.524 70.616 68.868 0.373 0.000 1.028 93 T HN 0.647 nan 8.240 nan 0.000 0.511 94 V N 2.212 122.356 119.914 0.383 0.000 2.686 94 V HA 0.567 4.688 4.120 0.001 0.000 0.306 94 V C -1.186 174.970 176.094 0.103 0.000 1.065 94 V CA -1.018 61.458 62.300 0.292 0.000 0.894 94 V CB 1.818 33.775 31.823 0.224 0.000 1.004 94 V HN 0.941 nan 8.190 nan 0.000 0.424 95 F N 4.648 124.582 119.950 -0.027 0.000 2.450 95 F HA 0.640 5.168 4.527 0.001 0.000 0.332 95 F C -0.096 175.627 175.800 -0.128 0.000 1.093 95 F CA -0.297 57.673 58.000 -0.051 0.000 1.003 95 F CB 1.231 40.306 39.000 0.125 0.000 1.151 95 F HN 0.537 nan 8.300 nan 0.000 0.474 96 H N 6.340 124.965 119.070 -0.742 0.000 2.673 96 H HA 0.170 4.727 4.556 0.001 0.000 0.293 96 H C 0.624 175.465 175.328 -0.812 0.000 1.065 96 H CA -0.237 55.495 56.048 -0.526 0.000 1.236 96 H CB 0.920 30.527 29.762 -0.258 0.000 1.389 96 H HN 0.787 nan 8.280 nan 0.000 0.481 97 E N 1.905 121.863 120.200 -0.404 0.000 2.152 97 E HA -0.215 4.136 4.350 0.001 0.000 0.192 97 E C 1.521 178.095 176.600 -0.044 0.000 0.983 97 E CA 0.542 56.838 56.400 -0.173 0.000 0.818 97 E CB 0.236 30.044 29.700 0.181 0.000 0.758 97 E HN 0.421 nan 8.360 nan 0.000 0.467 98 Q N 1.700 121.482 119.800 -0.029 0.000 2.096 98 Q HA -0.192 4.148 4.340 0.001 0.000 0.208 98 Q C 2.093 178.082 176.000 -0.017 0.000 0.993 98 Q CA 3.355 59.152 55.803 -0.010 0.000 0.862 98 Q CB -0.415 28.313 28.738 -0.016 0.000 0.915 98 Q HN 0.492 nan 8.270 nan 0.000 0.416 99 T N -4.048 110.478 114.554 -0.047 0.000 3.014 99 T HA 0.208 4.559 4.350 0.001 0.000 0.250 99 T C -0.036 174.662 174.700 -0.004 0.000 1.060 99 T CA 0.371 62.457 62.100 -0.023 0.000 1.040 99 T CB 0.088 68.940 68.868 -0.027 0.000 0.971 99 T HN 0.477 nan 8.240 nan 0.000 0.497 100 E N 1.473 121.635 120.200 -0.062 0.000 2.553 100 E HA -0.158 4.193 4.350 0.001 0.000 0.264 100 E C -0.106 176.595 176.600 0.168 0.000 1.068 100 E CA 0.647 57.103 56.400 0.093 0.000 0.774 100 E CB -2.170 27.629 29.700 0.166 0.000 1.349 100 E HN 0.853 nan 8.360 nan 0.000 0.404 101 T N -2.060 112.518 114.554 0.040 0.000 2.910 101 T HA 0.792 5.143 4.350 0.001 0.000 0.287 101 T C -0.281 174.538 174.700 0.198 0.000 1.050 101 T CA -0.871 61.328 62.100 0.165 0.000 1.011 101 T CB 1.853 70.768 68.868 0.078 0.000 1.195 101 T HN 0.281 nan 8.240 nan 0.000 0.540 102 F N -0.881 119.150 119.950 0.136 0.000 2.620 102 F HA 0.887 5.415 4.527 0.001 0.000 0.320 102 F C -0.840 175.023 175.800 0.106 0.000 1.069 102 F CA -0.980 57.063 58.000 0.073 0.000 0.953 102 F CB 1.635 40.777 39.000 0.236 0.000 1.322 102 F HN 0.648 nan 8.300 nan 0.000 0.479 103 S N 0.463 116.177 115.700 0.023 0.000 2.600 103 S HA 0.698 5.169 4.470 0.001 0.000 0.300 103 S C -1.189 173.480 174.600 0.115 0.000 1.087 103 S CA -0.887 57.317 58.200 0.006 0.000 0.965 103 S CB 1.821 65.091 63.200 0.118 0.000 1.089 103 S HN 0.703 nan 8.310 nan 0.000 0.496 104 S N 1.396 116.997 115.700 -0.165 0.000 2.475 104 S HA 0.741 5.211 4.470 0.001 0.000 0.298 104 S C -0.979 173.352 174.600 -0.448 0.000 1.119 104 S CA -0.594 57.423 58.200 -0.305 0.000 1.085 104 S CB 0.918 63.816 63.200 -0.504 0.000 1.028 104 S HN 0.560 nan 8.310 nan 0.000 0.489 105 L N 3.914 124.892 121.223 -0.408 0.000 2.482 105 L HA 0.667 5.008 4.340 0.001 0.000 0.263 105 L C -1.607 174.894 176.870 -0.616 0.000 0.957 105 L CA -0.395 54.137 54.840 -0.513 0.000 0.836 105 L CB 1.188 42.923 42.059 -0.541 0.000 1.324 105 L HN 0.870 nan 8.230 nan 0.000 0.406 106 W N 2.882 123.980 121.300 -0.337 0.000 2.639 106 W HA 0.835 5.495 4.660 0.001 0.000 0.347 106 W C -1.385 175.140 176.519 0.010 0.000 1.067 106 W CA -1.033 56.211 57.345 -0.168 0.000 1.218 106 W CB 1.265 30.683 29.460 -0.071 0.000 1.393 106 W HN 0.476 nan 8.180 nan 0.000 0.557 107 S N 1.011 117.037 115.700 0.543 0.000 2.538 107 S HA 0.153 4.624 4.470 0.001 0.000 0.288 107 S C -0.718 174.283 174.600 0.668 0.000 1.108 107 S CA -0.746 57.743 58.200 0.482 0.000 0.971 107 S CB 2.163 65.678 63.200 0.524 0.000 1.041 107 S HN 0.497 nan 8.310 nan 0.000 0.483 108 E N 2.172 122.662 120.200 0.484 0.000 2.417 108 E HA -0.008 4.343 4.350 0.001 0.000 0.261 108 E C -0.980 176.024 176.600 0.674 0.000 1.000 108 E CA -0.238 56.360 56.400 0.329 0.000 0.919 108 E CB 0.338 30.159 29.700 0.202 0.000 0.955 108 E HN 0.585 nan 8.360 nan 0.000 0.455 109 Y N 5.632 126.344 120.300 0.687 0.000 2.511 109 Y HA 0.071 4.621 4.550 0.001 0.000 0.332 109 Y C -0.706 175.292 175.900 0.163 0.000 1.177 109 Y CA 0.252 58.585 58.100 0.388 0.000 1.422 109 Y CB 0.455 39.025 38.460 0.183 0.000 1.271 109 Y HN 0.506 nan 8.280 nan 0.000 0.550 110 H N 5.457 124.119 119.070 -0.680 0.000 2.771 110 H HA 0.123 4.680 4.556 0.001 0.000 0.361 110 H C 0.198 175.029 175.328 -0.827 0.000 1.108 110 H CA -0.683 54.958 56.048 -0.680 0.000 1.201 110 H CB 1.888 31.578 29.762 -0.121 0.000 1.681 110 H HN 0.745 nan 8.280 nan 0.000 0.534 111 D N 1.050 121.180 120.400 -0.449 0.000 2.190 111 D HA -0.168 4.473 4.640 0.001 0.000 0.200 111 D C 0.396 176.814 176.300 0.196 0.000 0.992 111 D CA 1.538 55.523 54.000 -0.026 0.000 0.854 111 D CB 0.033 40.870 40.800 0.062 0.000 0.936 111 D HN 0.554 nan 8.370 nan 0.000 0.462 112 D N -0.596 119.896 120.400 0.153 0.000 2.338 112 D HA -0.028 4.613 4.640 0.001 0.000 0.255 112 D C 0.893 177.237 176.300 0.073 0.000 1.237 112 D CA -0.290 53.795 54.000 0.143 0.000 0.883 112 D CB 0.347 41.189 40.800 0.070 0.000 1.087 112 D HN -0.195 nan 8.370 nan 0.000 0.485 113 F N 4.358 124.218 119.950 -0.149 0.000 2.063 113 F HA -0.233 4.295 4.527 0.002 0.000 0.298 113 F C 1.959 177.667 175.800 -0.154 0.000 1.109 113 F CA 1.680 59.406 58.000 -0.457 0.000 1.212 113 F CB -0.020 38.853 39.000 -0.211 0.000 0.973 113 F HN 0.396 nan 8.300 nan 0.000 0.480 114 R N -0.163 120.268 120.500 -0.116 0.000 2.083 114 R HA -0.249 4.092 4.340 0.001 0.000 0.237 114 R C 2.378 178.541 176.300 -0.229 0.000 1.137 114 R CA 2.004 57.989 56.100 -0.191 0.000 0.951 114 R CB -0.709 29.578 30.300 -0.021 0.000 0.851 114 R HN 0.495 nan 8.270 nan 0.000 0.434 115 Q N -0.264 119.445 119.800 -0.151 0.000 2.020 115 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 115 Q C 1.875 177.789 176.000 -0.144 0.000 0.982 115 Q CA 1.885 57.592 55.803 -0.160 0.000 0.838 115 Q CB -0.194 28.419 28.738 -0.208 0.000 0.899 115 Q HN 0.350 nan 8.270 nan 0.000 0.423 116 F N 0.613 120.424 119.950 -0.231 0.000 2.134 116 F HA -0.201 4.326 4.527 0.001 0.000 0.299 116 F C 1.806 177.508 175.800 -0.163 0.000 1.097 116 F CA 1.138 59.078 58.000 -0.101 0.000 1.264 116 F CB -0.368 38.636 39.000 0.006 0.000 1.001 116 F HN 0.143 nan 8.300 nan 0.000 0.479 117 L N 0.143 120.979 121.223 -0.644 0.000 2.013 117 L HA -0.317 4.024 4.340 0.001 0.000 0.212 117 L C 2.764 179.443 176.870 -0.318 0.000 1.073 117 L CA 2.338 56.778 54.840 -0.667 0.000 0.753 117 L CB -0.995 40.544 42.059 -0.866 0.000 0.890 117 L HN 0.392 nan 8.230 nan 0.000 0.432 118 H N -0.125 118.759 119.070 -0.309 0.000 2.321 118 H HA -0.214 4.343 4.556 0.001 0.000 0.300 118 H C 2.334 177.549 175.328 -0.188 0.000 1.087 118 H CA 2.271 58.201 56.048 -0.196 0.000 1.319 118 H CB 0.073 29.737 29.762 -0.165 0.000 1.379 118 H HN 0.318 nan 8.280 nan 0.000 0.501 119 I N 0.306 120.714 120.570 -0.270 0.000 2.127 119 I HA -0.329 3.842 4.170 0.001 0.000 0.241 119 I C 2.581 178.519 176.117 -0.299 0.000 1.075 119 I CA 1.678 62.819 61.300 -0.265 0.000 1.334 119 I CB -0.709 37.252 38.000 -0.065 0.000 1.040 119 I HN 0.290 nan 8.210 nan 0.000 0.405 120 Y N 1.559 121.508 120.300 -0.585 0.000 2.081 120 Y HA -0.352 4.199 4.550 0.001 0.000 0.280 120 Y C 2.751 178.477 175.900 -0.290 0.000 1.163 120 Y CA 2.198 59.981 58.100 -0.528 0.000 1.135 120 Y CB -0.465 37.483 38.460 -0.854 0.000 0.970 120 Y HN 0.137 nan 8.280 nan 0.000 0.498 121 S N 0.246 115.820 115.700 -0.210 0.000 2.399 121 S HA -0.253 4.218 4.470 0.001 0.000 0.231 121 S C 1.823 176.266 174.600 -0.261 0.000 1.022 121 S CA 1.516 59.593 58.200 -0.204 0.000 0.983 121 S CB -0.406 62.758 63.200 -0.059 0.000 0.803 121 S HN 0.599 nan 8.310 nan 0.000 0.480 122 Q N 0.800 120.414 119.800 -0.310 0.000 2.046 122 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 122 Q C 1.661 177.522 176.000 -0.232 0.000 0.975 122 Q CA 1.241 56.872 55.803 -0.287 0.000 0.836 122 Q CB -0.206 28.314 28.738 -0.363 0.000 0.896 122 Q HN 0.451 nan 8.270 nan 0.000 0.428 123 D N -0.069 120.206 120.400 -0.208 0.000 2.133 123 D HA -0.147 4.494 4.640 0.001 0.000 0.195 123 D C 1.919 178.179 176.300 -0.067 0.000 0.997 123 D CA 0.960 54.916 54.000 -0.073 0.000 0.840 123 D CB -0.025 40.703 40.800 -0.119 0.000 0.947 123 D HN 0.052 nan 8.370 nan 0.000 0.452 124 V N 1.117 120.885 119.914 -0.245 0.000 2.323 124 V HA -0.187 3.934 4.120 0.001 0.000 0.244 124 V C 2.473 178.501 176.094 -0.110 0.000 1.041 124 V CA 1.741 63.924 62.300 -0.195 0.000 1.025 124 V CB -0.553 31.055 31.823 -0.358 0.000 0.656 124 V HN 0.178 nan 8.190 nan 0.000 0.451 125 A N -1.590 121.142 122.820 -0.145 0.000 1.930 125 A HA -0.257 4.064 4.320 0.001 0.000 0.217 125 A C 2.335 179.810 177.584 -0.181 0.000 1.175 125 A CA 1.931 53.893 52.037 -0.124 0.000 0.627 125 A CB -1.115 17.814 19.000 -0.119 0.000 0.815 125 A HN 0.579 nan 8.150 nan 0.000 0.443 126 C N -2.128 117.005 119.300 -0.278 0.000 2.446 126 C HA 0.047 4.508 4.460 0.001 0.000 0.279 126 C C 1.865 176.373 174.990 -0.803 0.000 1.366 126 C CA 1.105 59.803 59.018 -0.533 0.000 1.763 126 C CB -1.158 26.231 27.740 -0.585 0.000 1.929 126 C HN 0.684 nan 8.230 nan 0.000 0.509 127 Y N -1.337 118.894 120.300 -0.116 0.000 2.499 127 Y HA 0.288 4.839 4.550 0.001 0.000 0.253 127 Y C 2.248 178.130 175.900 -0.029 0.000 1.105 127 Y CA 0.434 58.481 58.100 -0.088 0.000 1.240 127 Y CB -0.971 37.415 38.460 -0.123 0.000 1.289 127 Y HN 0.114 nan 8.280 nan 0.000 0.534 128 G N 0.848 109.707 108.800 0.097 0.000 2.773 128 G HA2 -0.350 3.610 3.960 0.001 0.000 0.224 128 G HA3 -0.350 3.610 3.960 0.001 0.000 0.224 128 G C 1.368 176.381 174.900 0.188 0.000 1.078 128 G CA 2.008 47.187 45.100 0.132 0.000 0.724 128 G HN 0.419 nan 8.290 nan 0.000 0.620 129 E N -0.965 119.279 120.200 0.073 0.000 2.539 129 E HA 0.112 4.463 4.350 0.001 0.000 0.215 129 E C 0.584 177.081 176.600 -0.170 0.000 0.965 129 E CA -0.540 55.838 56.400 -0.038 0.000 1.019 129 E CB 0.177 29.852 29.700 -0.043 0.000 1.059 129 E HN 0.201 nan 8.360 nan 0.000 0.496 130 N N 1.483 120.144 118.700 -0.064 0.000 2.414 130 N HA -0.058 4.683 4.740 0.001 0.000 0.268 130 N C 0.496 175.893 175.510 -0.188 0.000 1.286 130 N CA 0.384 53.392 53.050 -0.069 0.000 0.896 130 N CB 0.586 39.116 38.487 0.072 0.000 1.093 130 N HN 0.240 nan 8.380 nan 0.000 0.480 131 L N 1.707 122.785 121.223 -0.241 0.000 2.610 131 L HA 0.100 4.441 4.340 0.001 0.000 0.232 131 L C 1.014 177.858 176.870 -0.043 0.000 1.149 131 L CA -0.130 54.565 54.840 -0.242 0.000 0.872 131 L CB -0.536 41.404 42.059 -0.197 0.000 0.992 131 L HN 0.451 nan 8.230 nan 0.000 0.447 132 A N -0.994 121.836 122.820 0.016 0.000 2.401 132 A HA 0.028 4.349 4.320 0.001 0.000 0.259 132 A C 0.863 178.528 177.584 0.136 0.000 1.103 132 A CA -0.345 51.741 52.037 0.081 0.000 0.789 132 A CB 0.209 19.263 19.000 0.090 0.000 1.035 132 A HN 0.237 nan 8.150 nan 0.000 0.491 133 Y N 2.467 122.758 120.300 -0.016 0.000 2.062 133 Y HA -0.258 4.293 4.550 0.002 0.000 0.273 133 Y C 0.283 176.131 175.900 -0.087 0.000 1.206 133 Y CA 2.158 60.213 58.100 -0.075 0.000 1.125 133 Y CB -0.378 38.126 38.460 0.074 0.000 0.951 133 Y HN 0.550 nan 8.280 nan 0.000 0.501 134 F N 0.523 120.492 119.950 0.031 0.000 2.471 134 F HA 0.330 4.858 4.527 0.001 0.000 0.318 134 F C -1.756 174.017 175.800 -0.046 0.000 1.308 134 F CA -2.104 55.874 58.000 -0.038 0.000 1.162 134 F CB 0.790 39.765 39.000 -0.042 0.000 1.383 134 F HN -0.111 nan 8.300 nan 0.000 0.552 135 P HA -0.181 nan 4.420 nan 0.000 0.220 135 P C 1.040 178.178 177.300 -0.270 0.000 1.144 135 P CA 1.407 64.461 63.100 -0.077 0.000 0.800 135 P CB 0.218 31.879 31.700 -0.065 0.000 0.772 136 K N -0.969 119.211 120.400 -0.367 0.000 2.399 136 K HA 0.289 4.609 4.320 0.001 0.000 0.204 136 K C 0.789 177.414 176.600 0.042 0.000 1.023 136 K CA 0.284 56.285 56.287 -0.476 0.000 1.127 136 K CB 0.339 32.212 32.500 -1.045 0.000 0.856 136 K HN 0.143 nan 8.250 nan 0.000 0.514 137 G N 2.081 110.961 108.800 0.134 0.000 2.877 137 G HA2 -0.290 3.671 3.960 0.001 0.000 0.279 137 G HA3 -0.290 3.671 3.960 0.001 0.000 0.279 137 G C -0.444 174.634 174.900 0.297 0.000 1.431 137 G CA -0.461 44.686 45.100 0.079 0.000 0.883 137 G HN 0.285 nan 8.290 nan 0.000 0.547 138 F N -0.503 119.411 119.950 -0.060 0.000 2.411 138 F HA 0.757 5.285 4.527 0.002 0.000 0.352 138 F C 0.768 176.425 175.800 -0.238 0.000 1.123 138 F CA -1.681 56.192 58.000 -0.212 0.000 1.044 138 F CB 0.586 39.220 39.000 -0.609 0.000 1.135 138 F HN 0.707 nan 8.300 nan 0.000 0.461 139 I N 0.788 121.185 120.570 -0.287 0.000 2.834 139 I HA 0.353 4.524 4.170 0.001 0.000 0.305 139 I C 1.177 177.159 176.117 -0.226 0.000 1.008 139 I CA -0.718 60.352 61.300 -0.383 0.000 1.273 139 I CB 1.393 38.941 38.000 -0.753 0.000 1.432 139 I HN 0.866 nan 8.210 nan 0.000 0.557 140 E N 2.501 122.542 120.200 -0.266 0.000 2.347 140 E HA -0.160 4.191 4.350 0.001 0.000 0.196 140 E C -0.085 176.214 176.600 -0.501 0.000 1.008 140 E CA 0.576 56.836 56.400 -0.233 0.000 0.852 140 E CB -0.376 29.197 29.700 -0.212 0.000 0.783 140 E HN 0.839 nan 8.360 nan 0.000 0.505 141 N N 1.980 120.198 118.700 -0.803 0.000 2.914 141 N HA 0.139 4.880 4.740 0.001 0.000 0.304 141 N C -0.180 175.092 175.510 -0.397 0.000 1.727 141 N CA -0.294 52.181 53.050 -0.959 0.000 0.986 141 N CB 0.222 37.802 38.487 -1.510 0.000 1.297 141 N HN 0.116 nan 8.380 nan 0.000 0.490 142 M N -0.502 118.948 119.600 -0.250 0.000 2.762 142 M HA 0.670 5.151 4.480 0.001 0.000 0.306 142 M C -0.692 175.529 176.300 -0.132 0.000 1.223 142 M CA -0.983 54.178 55.300 -0.233 0.000 0.896 142 M CB 1.347 33.703 32.600 -0.408 0.000 1.684 142 M HN 0.075 nan 8.290 nan 0.000 0.491 143 F N -0.402 119.352 119.950 -0.328 0.000 2.620 143 F HA 0.879 5.407 4.527 0.001 0.000 0.320 143 F C -2.038 173.541 175.800 -0.370 0.000 1.069 143 F CA -1.399 56.465 58.000 -0.228 0.000 0.953 143 F CB 1.254 40.246 39.000 -0.014 0.000 1.322 143 F HN 0.395 nan 8.300 nan 0.000 0.479 144 F N 1.249 121.358 119.950 0.265 0.000 2.480 144 F HA 0.736 5.264 4.527 0.002 0.000 0.329 144 F C -0.510 175.455 175.800 0.274 0.000 1.091 144 F CA -1.193 56.913 58.000 0.177 0.000 0.972 144 F CB 2.110 41.272 39.000 0.271 0.000 1.150 144 F HN 0.358 nan 8.300 nan 0.000 0.467 145 V N 1.770 121.911 119.914 0.378 0.000 2.638 145 V HA 0.594 4.715 4.120 0.001 0.000 0.306 145 V C -0.692 175.658 176.094 0.428 0.000 1.052 145 V CA -0.781 61.779 62.300 0.433 0.000 0.885 145 V CB 1.981 34.029 31.823 0.375 0.000 0.999 145 V HN 0.826 nan 8.190 nan 0.000 0.424 146 S N 3.607 119.512 115.700 0.341 0.000 2.536 146 S HA 0.914 5.385 4.470 0.001 0.000 0.298 146 S C -0.398 174.304 174.600 0.169 0.000 1.083 146 S CA -0.348 57.997 58.200 0.242 0.000 0.995 146 S CB 2.060 65.307 63.200 0.078 0.000 1.058 146 S HN 1.340 nan 8.310 nan 0.000 0.488 147 A N 1.938 124.799 122.820 0.070 0.000 2.292 147 A HA 0.588 4.909 4.320 0.001 0.000 0.319 147 A C -0.043 177.419 177.584 -0.203 0.000 1.206 147 A CA -0.854 51.087 52.037 -0.159 0.000 0.835 147 A CB 0.126 18.783 19.000 -0.571 0.000 1.164 147 A HN 0.990 nan 8.150 nan 0.000 0.505 148 N N 3.590 122.181 118.700 -0.181 0.000 2.918 148 N HA 0.272 5.013 4.740 0.001 0.000 0.270 148 N C -2.025 173.298 175.510 -0.311 0.000 1.536 148 N CA -1.723 51.255 53.050 -0.119 0.000 0.877 148 N CB 1.273 39.860 38.487 0.166 0.000 1.190 148 N HN 0.408 nan 8.380 nan 0.000 0.492 149 P HA -0.029 nan 4.420 nan 0.000 0.245 149 P C 0.509 177.474 177.300 -0.559 0.000 1.212 149 P CA 0.407 63.084 63.100 -0.704 0.000 0.774 149 P CB 0.055 31.244 31.700 -0.851 0.000 0.999 150 W N 0.080 121.301 121.300 -0.132 0.000 2.640 150 W HA 0.158 4.819 4.660 0.001 0.000 0.268 150 W C 0.233 176.718 176.519 -0.057 0.000 1.263 150 W CA 0.132 57.415 57.345 -0.102 0.000 1.344 150 W CB 0.083 29.486 29.460 -0.095 0.000 1.093 150 W HN -0.285 nan 8.180 nan 0.000 0.603 151 V N 1.306 121.366 119.914 0.242 0.000 2.409 151 V HA 0.211 4.332 4.120 0.001 0.000 0.291 151 V C 0.231 176.359 176.094 0.057 0.000 1.020 151 V CA -0.672 61.745 62.300 0.196 0.000 0.848 151 V CB 1.446 33.486 31.823 0.363 0.000 0.990 151 V HN -0.160 nan 8.190 nan 0.000 0.430 152 S N 6.152 121.828 115.700 -0.040 0.000 3.530 152 S HA 0.387 4.858 4.470 0.001 0.000 0.279 152 S C -0.175 174.333 174.600 -0.154 0.000 1.280 152 S CA -0.399 57.699 58.200 -0.170 0.000 0.946 152 S CB -0.876 62.179 63.200 -0.241 0.000 1.501 152 S HN 0.577 nan 8.310 nan 0.000 0.498 153 F N -0.210 119.780 119.950 0.067 0.000 2.375 153 F HA 0.545 5.073 4.527 0.001 0.000 0.333 153 F C 1.377 177.228 175.800 0.084 0.000 1.104 153 F CA -1.041 57.009 58.000 0.082 0.000 1.149 153 F CB 0.336 39.432 39.000 0.161 0.000 1.190 153 F HN 0.190 nan 8.300 nan 0.000 0.533 154 T N -0.101 114.627 114.554 0.291 0.000 3.044 154 T HA 0.177 4.528 4.350 0.001 0.000 0.250 154 T C 0.101 174.982 174.700 0.301 0.000 1.081 154 T CA 0.782 63.014 62.100 0.221 0.000 1.040 154 T CB -0.384 68.548 68.868 0.108 0.000 0.962 154 T HN 0.841 nan 8.240 nan 0.000 0.506 155 S N -0.182 115.734 115.700 0.360 0.000 2.550 155 S HA 0.667 5.138 4.470 0.001 0.000 0.270 155 S C -1.951 172.708 174.600 0.098 0.000 1.145 155 S CA -0.805 57.559 58.200 0.274 0.000 0.852 155 S CB 1.468 64.740 63.200 0.121 0.000 1.119 155 S HN 0.207 nan 8.310 nan 0.000 0.465 156 F N 2.365 122.184 119.950 -0.220 0.000 2.574 156 F HA 0.640 5.168 4.527 0.001 0.000 0.313 156 F C -1.536 174.147 175.800 -0.195 0.000 1.130 156 F CA -0.292 57.435 58.000 -0.454 0.000 0.936 156 F CB 1.816 40.168 39.000 -1.081 0.000 1.219 156 F HN 0.798 nan 8.300 nan 0.000 0.445 157 D N 6.459 126.484 120.400 -0.625 0.000 2.855 157 D HA 0.288 4.929 4.640 0.001 0.000 0.241 157 D C -2.078 174.018 176.300 -0.340 0.000 1.277 157 D CA -0.395 53.454 54.000 -0.252 0.000 0.918 157 D CB 1.638 42.336 40.800 -0.171 0.000 1.462 157 D HN 0.650 nan 8.370 nan 0.000 0.559 158 L N 4.448 125.626 121.223 -0.074 0.000 2.289 158 L HA 0.499 4.840 4.340 0.001 0.000 0.285 158 L C -0.724 176.141 176.870 -0.007 0.000 1.049 158 L CA -0.602 54.232 54.840 -0.010 0.000 0.804 158 L CB 1.211 43.372 42.059 0.170 0.000 1.195 158 L HN 0.631 nan 8.230 nan 0.000 0.428 159 N N 5.094 123.774 118.700 -0.033 0.000 2.898 159 N HA 0.203 4.944 4.740 0.001 0.000 0.245 159 N C -0.575 174.926 175.510 -0.014 0.000 1.185 159 N CA -0.619 52.420 53.050 -0.018 0.000 0.879 159 N CB 1.141 39.601 38.487 -0.045 0.000 1.157 159 N HN 0.483 nan 8.380 nan 0.000 0.503 160 V N 1.545 121.461 119.914 0.004 0.000 2.655 160 V HA 0.258 4.379 4.120 0.001 0.000 0.300 160 V C 1.458 177.522 176.094 -0.050 0.000 1.044 160 V CA 0.176 62.442 62.300 -0.058 0.000 1.095 160 V CB 0.765 32.497 31.823 -0.152 0.000 0.952 160 V HN 0.558 nan 8.190 nan 0.000 0.485 161 A N 3.652 126.432 122.820 -0.067 0.000 1.898 161 A HA -0.027 4.294 4.320 0.001 0.000 0.216 161 A C 1.331 178.889 177.584 -0.043 0.000 1.181 161 A CA 1.713 53.722 52.037 -0.047 0.000 0.620 161 A CB -0.594 18.377 19.000 -0.047 0.000 0.819 161 A HN 0.994 nan 8.150 nan 0.000 0.442 162 N N -0.310 118.344 118.700 -0.077 0.000 2.479 162 N HA 0.381 5.122 4.740 0.001 0.000 0.261 162 N C 0.165 175.650 175.510 -0.042 0.000 0.979 162 N CA -0.409 52.609 53.050 -0.053 0.000 0.930 162 N CB 1.117 39.564 38.487 -0.067 0.000 1.172 162 N HN 0.372 nan 8.380 nan 0.000 0.499 163 M N -0.088 119.549 119.600 0.061 0.000 2.431 163 M HA 0.380 4.861 4.480 0.001 0.000 0.237 163 M C -0.816 175.644 176.300 0.267 0.000 1.130 163 M CA -0.209 55.215 55.300 0.206 0.000 1.002 163 M CB 0.156 32.910 32.600 0.255 0.000 1.524 163 M HN 0.022 nan 8.290 nan 0.000 0.482 164 D N 3.732 124.205 120.400 0.123 0.000 2.434 164 D HA 0.055 4.696 4.640 0.001 0.000 0.252 164 D C 0.203 176.464 176.300 -0.065 0.000 1.185 164 D CA 0.722 54.763 54.000 0.067 0.000 0.886 164 D CB 0.285 41.094 40.800 0.014 0.000 1.148 164 D HN 0.377 nan 8.370 nan 0.000 0.483 165 N N 1.237 119.743 118.700 -0.322 0.000 2.782 165 N HA -0.267 4.474 4.740 0.001 0.000 0.251 165 N C -0.313 174.723 175.510 -0.790 0.000 1.101 165 N CA 0.310 52.793 53.050 -0.945 0.000 0.764 165 N CB -1.670 36.518 38.487 -0.498 0.000 1.122 165 N HN 0.370 nan 8.380 nan 0.000 0.561 166 F N 1.362 121.055 119.950 -0.429 0.000 2.619 166 F HA 0.280 4.808 4.527 0.001 0.000 0.350 166 F C 0.347 176.268 175.800 0.201 0.000 1.259 166 F CA -0.902 57.059 58.000 -0.064 0.000 1.204 166 F CB -0.547 38.522 39.000 0.114 0.000 1.556 166 F HN -0.093 nan 8.300 nan 0.000 0.650 167 F N 2.491 122.340 119.950 -0.169 0.000 2.695 167 F HA 0.402 4.930 4.527 0.001 0.000 0.303 167 F C 1.170 176.878 175.800 -0.153 0.000 1.091 167 F CA -0.528 57.371 58.000 -0.167 0.000 1.300 167 F CB -0.965 37.998 39.000 -0.063 0.000 1.071 167 F HN 0.330 nan 8.300 nan 0.000 0.578 168 A N 2.195 124.964 122.820 -0.084 0.000 2.274 168 A HA 0.621 4.942 4.320 0.001 0.000 0.309 168 A C -2.381 175.195 177.584 -0.012 0.000 1.226 168 A CA -1.438 50.659 52.037 0.100 0.000 0.853 168 A CB 0.034 19.201 19.000 0.280 0.000 1.146 168 A HN -0.155 nan 8.150 nan 0.000 0.518 169 P HA 0.330 nan 4.420 nan 0.000 0.275 169 P C -0.769 176.652 177.300 0.203 0.000 1.228 169 P CA -0.164 62.951 63.100 0.025 0.000 0.786 169 P CB 1.037 32.695 31.700 -0.070 0.000 0.927 170 V N 3.712 123.661 119.914 0.058 0.000 2.376 170 V HA 0.322 4.443 4.120 0.001 0.000 0.287 170 V C -0.268 175.839 176.094 0.022 0.000 1.015 170 V CA -0.330 62.106 62.300 0.228 0.000 0.834 170 V CB 0.219 32.197 31.823 0.258 0.000 1.001 170 V HN 0.348 nan 8.190 nan 0.000 0.428 171 F N 2.281 122.398 119.950 0.278 0.000 2.385 171 F HA 0.635 5.162 4.527 0.001 0.000 0.336 171 F C 0.866 176.769 175.800 0.171 0.000 1.100 171 F CA -0.131 58.000 58.000 0.219 0.000 1.116 171 F CB 1.895 41.051 39.000 0.259 0.000 1.166 171 F HN 0.334 nan 8.300 nan 0.000 0.511 172 T N 4.314 119.037 114.554 0.283 0.000 2.848 172 T HA 0.554 4.905 4.350 0.001 0.000 0.285 172 T C -0.416 174.436 174.700 0.253 0.000 0.995 172 T CA -0.697 61.442 62.100 0.065 0.000 0.970 172 T CB 1.247 69.791 68.868 -0.539 0.000 0.976 172 T HN 0.375 nan 8.240 nan 0.000 0.441 173 M N 2.261 121.993 119.600 0.220 0.000 2.294 173 M HA 0.593 5.074 4.480 0.001 0.000 0.335 173 M C 0.704 177.082 176.300 0.131 0.000 1.079 173 M CA -0.605 54.798 55.300 0.172 0.000 0.982 173 M CB 1.874 34.528 32.600 0.091 0.000 1.651 173 M HN 0.781 nan 8.290 nan 0.000 0.437 174 G N 1.294 110.030 108.800 -0.107 0.000 2.552 174 G HA2 0.399 4.360 3.960 0.001 0.000 0.318 174 G HA3 0.399 4.360 3.960 0.001 0.000 0.318 174 G C -0.924 173.810 174.900 -0.277 0.000 1.240 174 G CA -0.743 44.137 45.100 -0.366 0.000 1.002 174 G HN 0.663 nan 8.290 nan 0.000 0.493 175 K N 0.462 120.708 120.400 -0.257 0.000 2.453 175 K HA 0.042 4.363 4.320 0.001 0.000 0.280 175 K C -0.311 176.197 176.600 -0.154 0.000 1.045 175 K CA -0.086 56.037 56.287 -0.274 0.000 1.059 175 K CB 0.003 32.386 32.500 -0.196 0.000 0.901 175 K HN 0.476 nan 8.250 nan 0.000 0.475 176 Y N 3.505 123.700 120.300 -0.174 0.000 2.326 176 Y HA 0.341 4.892 4.550 0.001 0.000 0.333 176 Y C -0.465 175.406 175.900 -0.048 0.000 1.240 176 Y CA -1.007 56.986 58.100 -0.179 0.000 1.365 176 Y CB 0.154 38.435 38.460 -0.299 0.000 1.289 176 Y HN 0.466 nan 8.280 nan 0.000 0.548 177 Y N -1.121 119.261 120.300 0.137 0.000 2.625 177 Y HA 0.668 5.219 4.550 0.001 0.000 0.338 177 Y C -0.657 175.283 175.900 0.067 0.000 1.123 177 Y CA -1.316 56.824 58.100 0.067 0.000 1.046 177 Y CB 0.897 39.351 38.460 -0.009 0.000 1.299 177 Y HN 0.846 nan 8.280 nan 0.000 0.464 178 T N -0.088 114.551 114.554 0.142 0.000 2.837 178 T HA 0.473 4.824 4.350 0.001 0.000 0.285 178 T C -0.793 173.996 174.700 0.148 0.000 0.984 178 T CA -0.547 61.584 62.100 0.050 0.000 1.049 178 T CB 1.505 70.403 68.868 0.050 0.000 0.947 178 T HN 0.864 nan 8.240 nan 0.000 0.472 179 Q N 2.496 122.339 119.800 0.071 0.000 2.397 179 Q HA 0.513 4.854 4.340 0.001 0.000 0.260 179 Q C 0.716 176.749 176.000 0.054 0.000 1.002 179 Q CA 0.197 56.069 55.803 0.115 0.000 0.716 179 Q CB 0.348 29.179 28.738 0.156 0.000 1.258 179 Q HN 1.344 nan 8.270 nan 0.000 0.477 180 G N 3.454 112.284 108.800 0.051 0.000 2.557 180 G HA2 -0.306 3.654 3.960 0.001 0.000 0.292 180 G HA3 -0.306 3.654 3.960 0.001 0.000 0.292 180 G C -0.027 174.885 174.900 0.020 0.000 1.162 180 G CA 0.357 45.476 45.100 0.032 0.000 0.964 180 G HN 0.683 nan 8.290 nan 0.000 0.541 181 D N 1.816 122.222 120.400 0.011 0.000 2.462 181 D HA 0.242 4.883 4.640 0.001 0.000 0.221 181 D C 0.794 177.087 176.300 -0.011 0.000 1.173 181 D CA 0.223 54.224 54.000 0.001 0.000 0.831 181 D CB 0.476 41.276 40.800 0.001 0.000 1.001 181 D HN 0.437 nan 8.370 nan 0.000 0.499 182 K N 0.572 120.962 120.400 -0.017 0.000 2.098 182 K HA 0.471 4.792 4.320 0.001 0.000 0.261 182 K C -0.257 176.291 176.600 -0.087 0.000 0.987 182 K CA -0.627 55.634 56.287 -0.044 0.000 0.916 182 K CB 2.457 34.933 32.500 -0.040 0.000 1.039 182 K HN -0.231 nan 8.250 nan 0.000 0.455 183 V N 4.420 124.263 119.914 -0.118 0.000 2.370 183 V HA 0.367 4.488 4.120 0.001 0.000 0.283 183 V C -0.212 175.735 176.094 -0.245 0.000 1.023 183 V CA -0.757 61.424 62.300 -0.198 0.000 0.857 183 V CB 0.776 32.461 31.823 -0.231 0.000 0.985 183 V HN 0.552 nan 8.190 nan 0.000 0.443 184 L N 5.054 126.012 121.223 -0.442 0.000 2.354 184 L HA 0.711 5.052 4.340 0.001 0.000 0.269 184 L C -0.477 176.080 176.870 -0.521 0.000 1.005 184 L CA -0.537 54.022 54.840 -0.469 0.000 0.819 184 L CB 2.267 43.998 42.059 -0.547 0.000 1.311 184 L HN 0.587 nan 8.230 nan 0.000 0.423 185 M N 3.722 123.180 119.600 -0.237 0.000 2.204 185 M HA 0.459 4.940 4.480 0.001 0.000 0.293 185 M C -2.676 173.572 176.300 -0.087 0.000 0.994 185 M CA -1.615 53.613 55.300 -0.121 0.000 0.925 185 M CB 2.956 35.504 32.600 -0.086 0.000 1.577 185 M HN 0.142 nan 8.290 nan 0.000 0.439 186 P HA 0.177 nan 4.420 nan 0.000 0.267 186 P C -1.531 175.714 177.300 -0.092 0.000 1.205 186 P CA -0.108 62.849 63.100 -0.239 0.000 0.765 186 P CB 0.405 31.497 31.700 -1.013 0.000 0.828 187 L N 3.304 124.618 121.223 0.152 0.000 2.406 187 L HA 0.733 5.074 4.340 0.001 0.000 0.272 187 L C -0.881 176.221 176.870 0.386 0.000 0.980 187 L CA -0.574 54.440 54.840 0.291 0.000 0.831 187 L CB 1.496 43.708 42.059 0.255 0.000 1.253 187 L HN 0.363 nan 8.230 nan 0.000 0.406 188 A N 4.707 127.791 122.820 0.442 0.000 2.312 188 A HA 0.814 5.135 4.320 0.001 0.000 0.328 188 A C -1.110 176.596 177.584 0.203 0.000 1.158 188 A CA -0.496 51.731 52.037 0.316 0.000 0.821 188 A CB 1.189 20.368 19.000 0.298 0.000 1.170 188 A HN 0.705 nan 8.150 nan 0.000 0.490 189 I N 0.659 121.264 120.570 0.059 0.000 2.466 189 I HA 0.372 4.543 4.170 0.001 0.000 0.289 189 I C -0.604 175.420 176.117 -0.154 0.000 1.026 189 I CA -0.317 60.853 61.300 -0.217 0.000 1.078 189 I CB 1.880 39.696 38.000 -0.306 0.000 1.249 189 I HN 0.677 nan 8.210 nan 0.000 0.429 190 Q N 7.213 126.907 119.800 -0.175 0.000 2.316 190 Q HA 0.752 5.093 4.340 0.001 0.000 0.264 190 Q C -1.656 174.205 176.000 -0.232 0.000 0.987 190 Q CA -0.578 55.140 55.803 -0.141 0.000 0.852 190 Q CB 2.059 30.807 28.738 0.016 0.000 1.287 190 Q HN 0.684 nan 8.270 nan 0.000 0.448 191 V N 0.431 120.128 119.914 -0.362 0.000 3.181 191 V HA 0.564 4.685 4.120 0.001 0.000 0.308 191 V C -1.089 174.809 176.094 -0.326 0.000 1.214 191 V CA -1.023 61.078 62.300 -0.331 0.000 1.053 191 V CB 2.011 33.608 31.823 -0.376 0.000 1.069 191 V HN 0.891 nan 8.190 nan 0.000 0.441 192 H N 1.089 120.034 119.070 -0.209 0.000 2.459 192 H HA 0.451 5.008 4.556 0.002 0.000 0.332 192 H C 0.543 175.850 175.328 -0.035 0.000 1.094 192 H CA -0.055 55.980 56.048 -0.022 0.000 1.224 192 H CB 1.480 31.369 29.762 0.212 0.000 1.449 192 H HN 0.945 nan 8.280 nan 0.000 0.484 193 H N 3.945 122.964 119.070 -0.086 0.000 2.518 193 H HA -0.077 4.480 4.556 0.001 0.000 0.292 193 H C 1.496 176.844 175.328 0.034 0.000 1.068 193 H CA 1.419 57.374 56.048 -0.156 0.000 1.275 193 H CB 0.036 29.301 29.762 -0.828 0.000 1.375 193 H HN 0.748 nan 8.280 nan 0.000 0.563 194 A N 0.092 123.269 122.820 0.595 0.000 2.015 194 A HA -0.064 4.256 4.320 0.001 0.000 0.219 194 A C 2.506 180.275 177.584 0.308 0.000 1.163 194 A CA 1.807 54.150 52.037 0.510 0.000 0.646 194 A CB -0.334 18.873 19.000 0.345 0.000 0.806 194 A HN 0.335 nan 8.150 nan 0.000 0.448 195 V N -5.481 114.467 119.914 0.057 0.000 3.455 195 V HA 0.254 4.374 4.120 0.001 0.000 0.250 195 V C 0.592 176.632 176.094 -0.090 0.000 1.230 195 V CA -0.158 62.086 62.300 -0.092 0.000 1.105 195 V CB -0.638 30.919 31.823 -0.444 0.000 0.850 195 V HN 0.345 nan 8.190 nan 0.000 0.461 196 C N 2.378 121.669 119.300 -0.016 0.000 2.408 196 C HA 0.707 5.168 4.460 0.001 0.000 0.321 196 C C -0.216 174.912 174.990 0.231 0.000 1.245 196 C CA -0.755 58.288 59.018 0.041 0.000 1.523 196 C CB 0.824 28.546 27.740 -0.030 0.000 2.178 196 C HN 0.511 nan 8.230 nan 0.000 0.488 197 D N 1.397 122.095 120.400 0.496 0.000 2.506 197 D HA 0.260 4.901 4.640 0.001 0.000 0.272 197 D C 1.313 177.718 176.300 0.176 0.000 1.214 197 D CA -0.196 53.945 54.000 0.235 0.000 1.067 197 D CB 0.572 41.519 40.800 0.245 0.000 1.117 197 D HN 0.675 nan 8.370 nan 0.000 0.578 198 G N -0.126 108.679 108.800 0.009 0.000 2.442 198 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 198 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 198 G C 1.358 176.280 174.900 0.037 0.000 1.141 198 G CA 0.421 45.524 45.100 0.005 0.000 0.763 198 G HN 0.440 nan 8.290 nan 0.000 0.554 199 F N 1.520 121.379 119.950 -0.152 0.000 2.095 199 F HA -0.164 4.363 4.527 0.001 0.000 0.298 199 F C 2.688 178.353 175.800 -0.225 0.000 1.104 199 F CA 2.300 60.166 58.000 -0.224 0.000 1.232 199 F CB -0.266 38.518 39.000 -0.360 0.000 0.987 199 F HN 0.321 nan 8.300 nan 0.000 0.475 200 H N -1.099 117.933 119.070 -0.063 0.000 2.423 200 H HA -0.090 4.467 4.556 0.002 0.000 0.297 200 H C 2.238 177.470 175.328 -0.160 0.000 1.075 200 H CA 1.547 57.438 56.048 -0.261 0.000 1.342 200 H CB -0.501 29.152 29.762 -0.181 0.000 1.395 200 H HN 0.226 nan 8.280 nan 0.000 0.530 201 V N 0.104 120.062 119.914 0.073 0.000 2.488 201 V HA -0.078 4.043 4.120 0.001 0.000 0.246 201 V C 2.561 178.652 176.094 -0.004 0.000 1.046 201 V CA 1.693 64.066 62.300 0.121 0.000 1.053 201 V CB -0.687 31.215 31.823 0.131 0.000 0.679 201 V HN 0.649 nan 8.190 nan 0.000 0.458 202 G N -0.104 108.642 108.800 -0.089 0.000 2.408 202 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 202 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 202 G C 1.669 176.431 174.900 -0.229 0.000 1.150 202 G CA 0.856 45.881 45.100 -0.125 0.000 0.776 202 G HN 0.435 nan 8.290 nan 0.000 0.542 203 R N -0.318 119.908 120.500 -0.456 0.000 2.083 203 R HA -0.039 4.302 4.340 0.001 0.000 0.237 203 R C 2.430 178.556 176.300 -0.291 0.000 1.137 203 R CA 1.733 57.546 56.100 -0.478 0.000 0.951 203 R CB -0.379 29.425 30.300 -0.827 0.000 0.851 203 R HN 0.355 nan 8.270 nan 0.000 0.434 204 M N 0.688 120.159 119.600 -0.214 0.000 2.108 204 M HA -0.171 4.310 4.480 0.001 0.000 0.261 204 M C 1.916 178.115 176.300 -0.169 0.000 1.066 204 M CA 1.686 56.896 55.300 -0.149 0.000 1.107 204 M CB -0.092 32.486 32.600 -0.036 0.000 1.356 204 M HN 0.314 nan 8.290 nan 0.000 0.406 205 L N 0.077 121.238 121.223 -0.103 0.000 2.156 205 L HA -0.204 4.137 4.340 0.001 0.000 0.208 205 L C 2.098 178.906 176.870 -0.104 0.000 1.095 205 L CA 0.598 55.395 54.840 -0.072 0.000 0.770 205 L CB -0.925 41.132 42.059 -0.004 0.000 0.914 205 L HN 0.330 nan 8.230 nan 0.000 0.439 206 N N 0.576 119.205 118.700 -0.119 0.000 2.062 206 N HA -0.180 4.561 4.740 0.001 0.000 0.191 206 N C 1.684 177.100 175.510 -0.157 0.000 1.042 206 N CA 1.355 54.341 53.050 -0.107 0.000 0.845 206 N CB -0.304 38.128 38.487 -0.093 0.000 1.024 206 N HN 0.385 nan 8.380 nan 0.000 0.424 207 E N 0.540 120.601 120.200 -0.232 0.000 2.187 207 E HA -0.205 4.146 4.350 0.001 0.000 0.199 207 E C 1.851 178.083 176.600 -0.614 0.000 1.004 207 E CA 0.711 56.857 56.400 -0.424 0.000 0.813 207 E CB -0.177 29.228 29.700 -0.493 0.000 0.736 207 E HN 0.167 nan 8.360 nan 0.000 0.468 208 L N 1.144 122.099 121.223 -0.447 0.000 2.056 208 L HA -0.180 4.161 4.340 0.001 0.000 0.207 208 L C 2.349 179.094 176.870 -0.209 0.000 1.078 208 L CA 1.808 56.404 54.840 -0.405 0.000 0.749 208 L CB -0.519 41.361 42.059 -0.297 0.000 0.901 208 L HN -0.034 nan 8.230 nan 0.000 0.433 209 Q N -0.246 119.482 119.800 -0.120 0.000 2.084 209 Q HA -0.246 4.094 4.340 0.001 0.000 0.202 209 Q C 2.325 178.329 176.000 0.007 0.000 0.978 209 Q CA 2.054 57.837 55.803 -0.033 0.000 0.844 209 Q CB -0.290 28.437 28.738 -0.017 0.000 0.898 209 Q HN 0.692 nan 8.270 nan 0.000 0.426 210 Q N -1.323 118.473 119.800 -0.008 0.000 1.993 210 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 210 Q C 2.003 178.126 176.000 0.205 0.000 0.984 210 Q CA 1.837 57.690 55.803 0.082 0.000 0.837 210 Q CB -0.313 28.470 28.738 0.074 0.000 0.902 210 Q HN 0.600 nan 8.270 nan 0.000 0.423 211 Y N -0.709 119.570 120.300 -0.035 0.000 2.069 211 Y HA -0.410 4.140 4.550 0.001 0.000 0.278 211 Y C 2.713 178.623 175.900 0.017 0.000 1.175 211 Y CA 0.519 58.593 58.100 -0.043 0.000 1.134 211 Y CB -0.413 37.943 38.460 -0.173 0.000 0.965 211 Y HN 0.324 nan 8.280 nan 0.000 0.498 212 C N 0.153 119.531 119.300 0.131 0.000 2.403 212 C HA -0.214 4.247 4.460 0.001 0.000 0.279 212 C C 2.219 177.390 174.990 0.303 0.000 1.269 212 C CA 1.251 60.361 59.018 0.154 0.000 1.774 212 C CB -0.903 26.854 27.740 0.028 0.000 1.993 212 C HN 0.579 nan 8.230 nan 0.000 0.496 213 D N 0.312 120.836 120.400 0.207 0.000 2.120 213 D HA -0.055 4.586 4.640 0.001 0.000 0.202 213 D C 1.932 178.339 176.300 0.180 0.000 0.972 213 D CA 1.068 55.175 54.000 0.178 0.000 0.837 213 D CB -0.414 40.457 40.800 0.119 0.000 0.989 213 D HN 0.667 nan 8.370 nan 0.000 0.469 214 E N -0.648 119.663 120.200 0.186 0.000 2.479 214 E HA 0.008 4.359 4.350 0.001 0.000 0.193 214 E C 0.201 176.913 176.600 0.186 0.000 1.049 214 E CA -0.510 55.979 56.400 0.149 0.000 0.870 214 E CB -0.109 29.659 29.700 0.113 0.000 0.944 214 E HN 0.158 nan 8.360 nan 0.000 0.492 215 W N 3.317 124.642 121.300 0.041 0.000 2.347 215 W HA -0.031 4.630 4.660 0.001 0.000 0.333 215 W C 0.871 177.381 176.519 -0.015 0.000 1.383 215 W CA -0.069 57.278 57.345 0.003 0.000 1.283 215 W CB 0.729 30.216 29.460 0.046 0.000 1.253 215 W HN -0.006 nan 8.180 nan 0.000 0.563 216 Q N 4.556 124.155 119.800 -0.335 0.000 2.245 216 Q HA 0.183 4.524 4.340 0.001 0.000 0.201 216 Q C 1.212 176.749 176.000 -0.772 0.000 0.955 216 Q CA 1.327 56.881 55.803 -0.415 0.000 0.870 216 Q CB -0.442 28.151 28.738 -0.243 0.000 0.945 216 Q HN 0.812 nan 8.270 nan 0.000 0.461 217 G N 0.000 107.808 108.800 -1.653 0.000 5.446 217 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 217 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 217 G CA 0.000 44.033 45.100 -1.778 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925