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 2xq4_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.209 177.300 -0.152 0.000 1.155 7 P CA 0.000 63.146 63.100 0.076 0.000 0.800 7 P CB 0.000 31.762 31.700 0.103 0.000 0.726 8 P HA 0.292 nan 4.420 nan 0.000 0.276 8 P C -2.510 174.270 177.300 -0.868 0.000 1.252 8 P CA -1.729 60.477 63.100 -1.491 0.000 0.802 8 P CB -0.242 30.875 31.700 -0.973 0.000 1.035 9 P HA 0.265 nan 4.420 nan 0.000 0.286 9 P C 0.101 177.225 177.300 -0.292 0.000 1.321 9 P CA -0.193 62.657 63.100 -0.418 0.000 0.790 9 P CB 0.045 31.576 31.700 -0.283 0.000 0.897 10 I N 2.762 123.216 120.570 -0.193 0.000 2.818 10 I HA 0.037 4.214 4.170 0.011 0.000 0.285 10 I C 1.246 177.302 176.117 -0.100 0.000 1.160 10 I CA 0.205 61.424 61.300 -0.135 0.000 1.370 10 I CB -0.374 37.569 38.000 -0.095 0.000 1.440 10 I HN 0.355 nan 8.210 nan 0.000 0.555 11 A N 5.652 128.412 122.820 -0.101 0.000 2.298 11 A HA 0.475 4.801 4.320 0.011 0.000 0.302 11 A C 0.515 178.069 177.584 -0.050 0.000 1.177 11 A CA -0.516 51.481 52.037 -0.067 0.000 0.912 11 A CB 0.641 19.600 19.000 -0.067 0.000 1.331 11 A HN 0.673 nan 8.150 nan 0.000 0.504 12 D N -1.212 119.167 120.400 -0.035 0.000 2.479 12 D HA 0.218 4.864 4.640 0.011 0.000 0.221 12 D C -0.024 176.261 176.300 -0.025 0.000 1.104 12 D CA 0.423 54.406 54.000 -0.029 0.000 0.849 12 D CB 0.793 41.580 40.800 -0.021 0.000 1.072 12 D HN 0.442 nan 8.370 nan 0.000 0.502 13 E N -0.221 119.964 120.200 -0.024 0.000 2.408 13 E HA 0.364 4.721 4.350 0.011 0.000 0.266 13 E C -2.653 173.935 176.600 -0.021 0.000 1.025 13 E CA -1.791 54.596 56.400 -0.021 0.000 0.881 13 E CB 0.459 30.150 29.700 -0.014 0.000 1.660 13 E HN -0.285 nan 8.360 nan 0.000 0.458 14 P HA 0.023 nan 4.420 nan 0.000 0.257 14 P C -0.261 177.039 177.300 -0.001 0.000 1.189 14 P CA -0.063 63.030 63.100 -0.012 0.000 0.780 14 P CB -0.138 31.557 31.700 -0.009 0.000 0.772 15 L N 4.711 125.932 121.223 -0.003 0.000 2.477 15 L HA 0.130 4.476 4.340 0.011 0.000 0.272 15 L C -0.004 176.896 176.870 0.050 0.000 1.157 15 L CA 0.904 55.760 54.840 0.026 0.000 0.889 15 L CB -0.270 41.793 42.059 0.007 0.000 1.158 15 L HN 0.209 nan 8.230 nan 0.000 0.473 16 T N 5.297 119.895 114.554 0.073 0.000 2.794 16 T HA 0.407 4.763 4.350 0.011 0.000 0.296 16 T C -0.223 174.560 174.700 0.138 0.000 0.949 16 T CA -0.271 61.878 62.100 0.082 0.000 1.101 16 T CB 0.649 69.558 68.868 0.070 0.000 0.905 16 T HN 0.452 nan 8.240 nan 0.000 0.516 17 V N 5.774 125.759 119.914 0.118 0.000 2.435 17 V HA 0.342 4.469 4.120 0.011 0.000 0.290 17 V C 0.268 176.451 176.094 0.149 0.000 1.030 17 V CA -1.033 61.365 62.300 0.162 0.000 0.881 17 V CB 1.458 33.322 31.823 0.069 0.000 0.983 17 V HN 0.783 nan 8.190 nan 0.000 0.445 18 N N 3.311 122.126 118.700 0.192 0.000 2.426 18 N HA 0.379 5.125 4.740 0.011 0.000 0.257 18 N C 0.080 175.690 175.510 0.166 0.000 1.002 18 N CA -0.161 52.980 53.050 0.152 0.000 0.942 18 N CB 2.095 40.660 38.487 0.131 0.000 1.112 18 N HN 0.841 nan 8.380 nan 0.000 0.499 19 T N -1.026 113.623 114.554 0.157 0.000 2.923 19 T HA 0.860 5.216 4.350 0.011 0.000 0.281 19 T C 0.424 175.251 174.700 0.213 0.000 0.995 19 T CA -0.940 61.270 62.100 0.183 0.000 0.985 19 T CB 2.110 71.093 68.868 0.191 0.000 1.114 19 T HN 0.445 nan 8.240 nan 0.000 0.548 20 G N -0.065 108.855 108.800 0.199 0.000 2.503 20 G HA2 0.503 4.470 3.960 0.011 0.000 0.305 20 G HA3 0.503 4.470 3.960 0.011 0.000 0.305 20 G C -1.686 173.292 174.900 0.129 0.000 1.575 20 G CA -0.922 44.298 45.100 0.200 0.000 0.890 20 G HN 0.874 nan 8.290 nan 0.000 0.612 21 I N 1.694 122.325 120.570 0.101 0.000 2.439 21 I HA 0.262 4.438 4.170 0.011 0.000 0.285 21 I C -1.254 175.119 176.117 0.427 0.000 1.021 21 I CA -0.846 60.588 61.300 0.224 0.000 1.091 21 I CB 2.303 40.334 38.000 0.052 0.000 1.242 21 I HN 0.569 nan 8.210 nan 0.000 0.439 22 Y N 7.496 128.014 120.300 0.364 0.000 2.700 22 Y HA 0.436 4.993 4.550 0.011 0.000 0.333 22 Y C -0.019 176.000 175.900 0.198 0.000 1.036 22 Y CA -0.565 57.730 58.100 0.326 0.000 1.287 22 Y CB 0.492 39.186 38.460 0.391 0.000 1.132 22 Y HN 0.395 nan 8.280 nan 0.000 0.510 23 L N 7.162 128.389 121.223 0.005 0.000 2.628 23 L HA -0.101 4.246 4.340 0.011 0.000 0.274 23 L C 0.878 177.599 176.870 -0.247 0.000 1.209 23 L CA 0.750 55.502 54.840 -0.147 0.000 0.930 23 L CB 0.312 42.225 42.059 -0.244 0.000 1.183 23 L HN 0.752 nan 8.230 nan 0.000 0.492 24 I N 0.768 121.235 120.570 -0.173 0.000 3.039 24 I HA 0.117 4.293 4.170 0.011 0.000 0.270 24 I C 0.634 176.703 176.117 -0.081 0.000 1.150 24 I CA 0.609 61.831 61.300 -0.130 0.000 1.448 24 I CB 0.321 38.194 38.000 -0.212 0.000 1.197 24 I HN 0.557 nan 8.210 nan 0.000 0.450 25 E N 0.017 120.186 120.200 -0.053 0.000 2.308 25 E HA 0.406 4.763 4.350 0.011 0.000 0.275 25 E C -1.722 174.975 176.600 0.162 0.000 0.890 25 E CA -0.363 56.081 56.400 0.072 0.000 0.754 25 E CB 2.761 32.502 29.700 0.068 0.000 1.207 25 E HN -0.006 nan 8.360 nan 0.000 0.426 26 C N 2.839 122.269 119.300 0.216 0.000 2.561 26 C HA 0.896 5.362 4.460 0.011 0.000 0.319 26 C C -0.963 174.223 174.990 0.326 0.000 1.198 26 C CA -0.503 58.607 59.018 0.153 0.000 1.665 26 C CB 0.074 27.817 27.740 0.006 0.000 2.258 26 C HN 0.809 nan 8.230 nan 0.000 0.493 27 Y N -1.690 118.608 120.300 -0.004 0.000 2.960 27 Y HA 0.463 5.020 4.550 0.011 0.000 0.361 27 Y C 0.288 176.179 175.900 -0.015 0.000 1.318 27 Y CA -0.749 57.316 58.100 -0.059 0.000 1.103 27 Y CB -0.152 38.258 38.460 -0.083 0.000 1.650 27 Y HN 0.449 nan 8.280 nan 0.000 0.436 28 S N 0.741 116.516 115.700 0.124 0.000 3.348 28 S HA -0.232 4.245 4.470 0.011 0.000 0.366 28 S C -0.319 174.293 174.600 0.020 0.000 0.953 28 S CA 0.819 59.059 58.200 0.067 0.000 1.255 28 S CB -1.215 62.051 63.200 0.109 0.000 0.906 28 S HN 0.653 nan 8.310 nan 0.000 0.495 29 L N 1.976 123.214 121.223 0.025 0.000 2.433 29 L HA 0.158 4.504 4.340 0.011 0.000 0.275 29 L C 0.343 177.274 176.870 0.101 0.000 1.128 29 L CA 0.261 55.114 54.840 0.021 0.000 0.875 29 L CB 0.425 42.374 42.059 -0.184 0.000 1.171 29 L HN 0.200 nan 8.230 nan 0.000 0.463 30 D N 3.745 124.208 120.400 0.105 0.000 2.462 30 D HA 0.087 4.733 4.640 0.011 0.000 0.249 30 D C 0.388 176.787 176.300 0.165 0.000 1.117 30 D CA -0.367 53.705 54.000 0.121 0.000 0.900 30 D CB 1.130 41.977 40.800 0.078 0.000 1.039 30 D HN 0.625 nan 8.370 nan 0.000 0.516 31 D N 1.959 122.503 120.400 0.239 0.000 2.133 31 D HA -0.199 4.447 4.640 0.011 0.000 0.195 31 D C 1.915 178.356 176.300 0.236 0.000 0.997 31 D CA 1.124 55.343 54.000 0.365 0.000 0.840 31 D CB 0.454 41.494 40.800 0.399 0.000 0.947 31 D HN 0.270 nan 8.370 nan 0.000 0.452 32 K N 0.371 120.821 120.400 0.083 0.000 2.009 32 K HA -0.075 4.252 4.320 0.011 0.000 0.210 32 K C 2.097 178.736 176.600 0.065 0.000 1.049 32 K CA 1.339 57.636 56.287 0.016 0.000 0.929 32 K CB -0.476 32.018 32.500 -0.009 0.000 0.714 32 K HN 0.177 nan 8.250 nan 0.000 0.440 33 A N 0.659 123.525 122.820 0.077 0.000 2.119 33 A HA -0.064 4.263 4.320 0.011 0.000 0.216 33 A C 0.123 177.765 177.584 0.096 0.000 1.152 33 A CA 0.519 52.597 52.037 0.069 0.000 0.708 33 A CB -0.064 18.965 19.000 0.047 0.000 0.805 33 A HN 0.451 nan 8.150 nan 0.000 0.460 34 E N 0.073 120.357 120.200 0.141 0.000 2.340 34 E HA -0.159 4.197 4.350 0.011 0.000 0.240 34 E C 0.075 176.744 176.600 0.116 0.000 1.154 34 E CA 0.745 57.234 56.400 0.148 0.000 0.717 34 E CB -2.465 27.328 29.700 0.155 0.000 1.250 34 E HN 0.850 nan 8.360 nan 0.000 0.386 35 T N -2.106 112.515 114.554 0.112 0.000 2.804 35 T HA 0.858 5.215 4.350 0.011 0.000 0.290 35 T C -0.608 174.193 174.700 0.168 0.000 1.099 35 T CA -0.628 61.529 62.100 0.095 0.000 1.011 35 T CB 2.413 71.283 68.868 0.003 0.000 1.291 35 T HN 0.441 nan 8.240 nan 0.000 0.523 36 F N -1.723 118.143 119.950 -0.140 0.000 2.744 36 F HA 0.790 5.323 4.527 0.011 0.000 0.311 36 F C -1.894 173.731 175.800 -0.292 0.000 1.144 36 F CA -1.319 56.547 58.000 -0.224 0.000 0.938 36 F CB 1.118 39.954 39.000 -0.274 0.000 1.292 36 F HN 0.720 nan 8.300 nan 0.000 0.444 37 K N 2.041 122.123 120.400 -0.531 0.000 2.182 37 K HA 0.772 5.099 4.320 0.011 0.000 0.262 37 K C -1.415 174.636 176.600 -0.914 0.000 0.957 37 K CA -1.153 54.640 56.287 -0.824 0.000 0.842 37 K CB 2.472 34.455 32.500 -0.862 0.000 1.099 37 K HN 0.660 nan 8.250 nan 0.000 0.438 38 V N 1.901 121.444 119.914 -0.617 0.000 3.001 38 V HA 0.563 4.689 4.120 0.011 0.000 0.314 38 V C -1.776 174.161 176.094 -0.262 0.000 1.099 38 V CA -0.623 61.479 62.300 -0.331 0.000 0.989 38 V CB 2.218 33.954 31.823 -0.145 0.000 1.040 38 V HN 0.877 nan 8.190 nan 0.000 0.434 39 N N 3.383 121.960 118.700 -0.204 0.000 2.558 39 N HA 0.813 5.559 4.740 0.011 0.000 0.285 39 N C -0.917 174.328 175.510 -0.440 0.000 1.112 39 N CA 0.427 53.281 53.050 -0.327 0.000 0.857 39 N CB 1.739 40.179 38.487 -0.078 0.000 1.376 39 N HN 1.119 nan 8.380 nan 0.000 0.526 40 A N 1.831 124.167 122.820 -0.807 0.000 2.524 40 A HA 0.760 5.087 4.320 0.011 0.000 0.286 40 A C -1.514 175.918 177.584 -0.254 0.000 1.203 40 A CA -0.503 51.254 52.037 -0.468 0.000 0.736 40 A CB 0.684 19.581 19.000 -0.171 0.000 1.322 40 A HN 0.367 nan 8.150 nan 0.000 0.424 41 F N -0.157 119.903 119.950 0.183 0.000 2.385 41 F HA 0.609 5.142 4.527 0.011 0.000 0.336 41 F C -0.061 175.997 175.800 0.429 0.000 1.100 41 F CA -0.977 57.183 58.000 0.266 0.000 1.116 41 F CB 1.716 40.850 39.000 0.223 0.000 1.166 41 F HN 0.315 nan 8.300 nan 0.000 0.511 42 L N 2.836 124.419 121.223 0.600 0.000 2.319 42 L HA 0.518 4.865 4.340 0.011 0.000 0.281 42 L C -0.733 176.262 176.870 0.209 0.000 1.005 42 L CA -0.241 54.825 54.840 0.376 0.000 0.828 42 L CB 1.234 43.473 42.059 0.301 0.000 1.227 42 L HN 0.441 nan 8.230 nan 0.000 0.415 43 S N 6.358 122.171 115.700 0.189 0.000 2.474 43 S HA 0.751 5.227 4.470 0.011 0.000 0.321 43 S C -0.435 174.296 174.600 0.219 0.000 1.080 43 S CA -0.515 57.771 58.200 0.143 0.000 1.106 43 S CB 0.798 64.060 63.200 0.103 0.000 0.984 43 S HN 0.528 nan 8.310 nan 0.000 0.464 44 L N 2.442 123.862 121.223 0.328 0.000 2.323 44 L HA 0.859 5.206 4.340 0.011 0.000 0.265 44 L C -0.075 177.019 176.870 0.373 0.000 1.012 44 L CA -0.613 54.452 54.840 0.375 0.000 0.820 44 L CB 2.155 44.492 42.059 0.462 0.000 1.334 44 L HN 0.781 nan 8.230 nan 0.000 0.427 45 S N 0.057 115.998 115.700 0.403 0.000 2.558 45 S HA 0.728 5.204 4.470 0.011 0.000 0.277 45 S C -1.887 172.988 174.600 0.459 0.000 1.143 45 S CA -0.849 57.534 58.200 0.305 0.000 0.865 45 S CB 1.441 64.707 63.200 0.111 0.000 1.102 45 S HN 0.778 nan 8.310 nan 0.000 0.454 46 W N 1.143 122.481 121.300 0.063 0.000 3.153 46 W HA 0.650 5.317 4.660 0.011 0.000 0.316 46 W C -1.685 174.859 176.519 0.041 0.000 1.255 46 W CA -0.940 56.444 57.345 0.064 0.000 1.192 46 W CB 0.728 30.257 29.460 0.116 0.000 1.400 46 W HN 0.905 nan 8.180 nan 0.000 0.568 47 K N 2.189 122.676 120.400 0.146 0.000 2.284 47 K HA 0.230 4.556 4.320 0.011 0.000 0.287 47 K C -0.788 175.869 176.600 0.094 0.000 1.081 47 K CA -0.212 56.082 56.287 0.012 0.000 0.910 47 K CB 1.242 33.751 32.500 0.014 0.000 1.088 47 K HN 0.456 nan 8.250 nan 0.000 0.478 48 D N 5.042 125.425 120.400 -0.029 0.000 2.736 48 D HA 0.086 4.732 4.640 0.011 0.000 0.293 48 D C 1.139 177.411 176.300 -0.047 0.000 1.241 48 D CA -0.619 53.407 54.000 0.043 0.000 0.965 48 D CB 0.421 41.293 40.800 0.119 0.000 0.992 48 D HN 0.726 nan 8.370 nan 0.000 0.510 49 R N 0.943 121.419 120.500 -0.040 0.000 2.204 49 R HA -0.217 4.129 4.340 0.011 0.000 0.253 49 R C 1.780 178.051 176.300 -0.047 0.000 1.172 49 R CA 0.818 56.888 56.100 -0.050 0.000 0.994 49 R CB -0.406 29.875 30.300 -0.031 0.000 0.874 49 R HN 0.160 nan 8.270 nan 0.000 0.462 50 R N 1.706 122.182 120.500 -0.041 0.000 2.249 50 R HA -0.077 4.270 4.340 0.011 0.000 0.230 50 R C 1.086 177.367 176.300 -0.031 0.000 1.121 50 R CA 1.464 57.544 56.100 -0.033 0.000 0.997 50 R CB -0.104 30.174 30.300 -0.038 0.000 0.867 50 R HN 0.542 nan 8.270 nan 0.000 0.465 51 L N -3.107 118.078 121.223 -0.062 0.000 3.193 51 L HA 0.599 4.946 4.340 0.011 0.000 0.305 51 L C -0.253 176.532 176.870 -0.142 0.000 1.299 51 L CA -0.847 53.955 54.840 -0.065 0.000 0.904 51 L CB 0.991 42.989 42.059 -0.102 0.000 1.331 51 L HN -0.171 nan 8.230 nan 0.000 0.588 52 A N 1.279 124.036 122.820 -0.106 0.000 2.406 52 A HA 0.582 4.908 4.320 0.011 0.000 0.243 52 A C 0.019 177.662 177.584 0.097 0.000 1.082 52 A CA 0.038 52.007 52.037 -0.112 0.000 0.786 52 A CB 0.169 19.146 19.000 -0.038 0.000 1.029 52 A HN 0.675 nan 8.150 nan 0.000 0.495 53 F N -0.232 119.733 119.950 0.025 0.000 2.470 53 F HA 0.341 4.874 4.527 0.011 0.000 0.383 53 F C -0.438 175.373 175.800 0.017 0.000 1.510 53 F CA -1.802 56.215 58.000 0.030 0.000 1.085 53 F CB -1.714 37.316 39.000 0.051 0.000 1.466 53 F HN 0.688 nan 8.300 nan 0.000 0.517 54 D N 0.567 121.114 120.400 0.244 0.000 3.142 54 D HA -0.213 4.433 4.640 0.011 0.000 0.221 54 D C -1.846 174.430 176.300 -0.040 0.000 1.193 54 D CA 0.602 54.648 54.000 0.077 0.000 0.900 54 D CB -0.854 39.971 40.800 0.041 0.000 0.886 54 D HN 0.319 nan 8.370 nan 0.000 0.399 55 P HA -0.305 nan 4.420 nan 0.000 0.214 55 P C 1.656 178.881 177.300 -0.125 0.000 1.169 55 P CA 1.317 64.340 63.100 -0.128 0.000 0.908 55 P CB 0.092 31.780 31.700 -0.019 0.000 0.791 56 V N 1.260 121.137 119.914 -0.063 0.000 2.261 56 V HA -0.226 3.901 4.120 0.011 0.000 0.246 56 V C 2.795 178.852 176.094 -0.061 0.000 1.047 56 V CA 1.991 64.259 62.300 -0.054 0.000 1.015 56 V CB -1.315 30.491 31.823 -0.028 0.000 0.642 56 V HN 0.027 nan 8.190 nan 0.000 0.446 57 R N 1.280 121.750 120.500 -0.049 0.000 2.185 57 R HA -0.102 4.244 4.340 0.011 0.000 0.247 57 R C 1.093 177.358 176.300 -0.059 0.000 1.159 57 R CA 1.584 57.660 56.100 -0.041 0.000 0.988 57 R CB -0.634 29.654 30.300 -0.021 0.000 0.871 57 R HN 0.725 nan 8.270 nan 0.000 0.458 58 S N -2.799 112.841 115.700 -0.101 0.000 2.615 58 S HA 0.533 5.009 4.470 0.011 0.000 0.269 58 S C 0.499 174.989 174.600 -0.183 0.000 1.161 58 S CA -0.214 57.916 58.200 -0.117 0.000 0.817 58 S CB 1.766 64.908 63.200 -0.098 0.000 1.131 58 S HN 0.362 nan 8.310 nan 0.000 0.467 59 G N 0.642 109.345 108.800 -0.161 0.000 2.629 59 G HA2 -0.119 3.847 3.960 0.011 0.000 0.335 59 G HA3 -0.119 3.847 3.960 0.011 0.000 0.335 59 G C 0.532 175.316 174.900 -0.194 0.000 1.347 59 G CA 2.273 47.262 45.100 -0.185 0.000 0.979 59 G HN 2.189 nan 8.290 nan 0.000 0.534 60 V N -3.778 115.993 119.914 -0.238 0.000 3.329 60 V HA 0.755 4.882 4.120 0.011 0.000 0.308 60 V C 1.760 177.739 176.094 -0.191 0.000 1.375 60 V CA 0.644 62.841 62.300 -0.172 0.000 1.015 60 V CB 0.894 32.656 31.823 -0.102 0.000 1.155 60 V HN 0.977 nan 8.190 nan 0.000 0.479 61 R N -0.596 119.856 120.500 -0.080 0.000 2.073 61 R HA 0.108 4.455 4.340 0.011 0.000 0.234 61 R C -0.080 176.283 176.300 0.105 0.000 1.134 61 R CA 1.981 58.079 56.100 -0.005 0.000 0.952 61 R CB -0.004 30.302 30.300 0.010 0.000 0.850 61 R HN 0.652 nan 8.270 nan 0.000 0.433 62 V N 0.510 120.491 119.914 0.112 0.000 2.888 62 V HA 0.231 4.358 4.120 0.011 0.000 0.309 62 V C -1.377 174.836 176.094 0.198 0.000 1.114 62 V CA -1.071 61.388 62.300 0.264 0.000 0.940 62 V CB 1.922 33.828 31.823 0.140 0.000 1.021 62 V HN 0.067 nan 8.190 nan 0.000 0.426 63 K N 1.723 122.344 120.400 0.368 0.000 2.307 63 K HA 0.556 4.882 4.320 0.011 0.000 0.263 63 K C -0.369 176.215 176.600 -0.028 0.000 0.973 63 K CA 0.005 56.385 56.287 0.155 0.000 0.846 63 K CB 1.535 34.208 32.500 0.288 0.000 1.100 63 K HN 0.711 nan 8.250 nan 0.000 0.438 64 T N 4.523 119.010 114.554 -0.112 0.000 2.814 64 T HA 0.256 4.613 4.350 0.011 0.000 0.297 64 T C -0.899 173.667 174.700 -0.224 0.000 0.956 64 T CA 0.344 62.394 62.100 -0.083 0.000 1.123 64 T CB -0.086 68.758 68.868 -0.039 0.000 0.902 64 T HN 0.377 nan 8.240 nan 0.000 0.528 65 Y N 1.511 121.846 120.300 0.059 0.000 2.549 65 Y HA 0.501 5.057 4.550 0.011 0.000 0.339 65 Y C 0.502 176.444 175.900 0.070 0.000 1.053 65 Y CA -1.193 56.946 58.100 0.065 0.000 1.105 65 Y CB 1.448 39.949 38.460 0.069 0.000 1.258 65 Y HN 0.475 nan 8.280 nan 0.000 0.478 66 E N 2.407 122.760 120.200 0.255 0.000 2.277 66 E HA 0.281 4.638 4.350 0.011 0.000 0.274 66 E C -1.937 174.771 176.600 0.180 0.000 1.022 66 E CA -2.180 54.325 56.400 0.175 0.000 0.853 66 E CB 1.121 30.896 29.700 0.126 0.000 1.086 66 E HN 0.230 nan 8.360 nan 0.000 0.397 67 P HA -0.227 nan 4.420 nan 0.000 0.217 67 P C 0.398 177.743 177.300 0.074 0.000 1.151 67 P CA 1.278 64.448 63.100 0.117 0.000 0.849 67 P CB 0.219 31.985 31.700 0.109 0.000 0.787 68 E N -0.260 119.987 120.200 0.077 0.000 2.153 68 E HA -0.150 4.206 4.350 0.011 0.000 0.194 68 E C 1.995 178.637 176.600 0.070 0.000 0.988 68 E CA 1.533 57.970 56.400 0.061 0.000 0.811 68 E CB -1.292 28.445 29.700 0.062 0.000 0.746 68 E HN 0.236 nan 8.360 nan 0.000 0.466 69 A N 1.677 124.557 122.820 0.099 0.000 1.873 69 A HA -0.015 4.311 4.320 0.011 0.000 0.215 69 A C 1.389 178.976 177.584 0.005 0.000 1.186 69 A CA 0.612 52.706 52.037 0.094 0.000 0.616 69 A CB -0.153 18.986 19.000 0.232 0.000 0.823 69 A HN 0.089 nan 8.150 nan 0.000 0.442 70 I N -2.475 118.083 120.570 -0.021 0.000 2.677 70 I HA 0.180 4.357 4.170 0.011 0.000 0.305 70 I C -0.051 176.144 176.117 0.129 0.000 0.988 70 I CA -1.752 59.541 61.300 -0.012 0.000 1.260 70 I CB 0.414 38.398 38.000 -0.027 0.000 1.410 70 I HN 0.559 nan 8.210 nan 0.000 0.523 71 W N 6.460 127.780 121.300 0.033 0.000 2.356 71 W HA 0.429 5.096 4.660 0.011 0.000 0.311 71 W C -0.763 175.779 176.519 0.039 0.000 1.328 71 W CA -0.208 57.149 57.345 0.019 0.000 1.251 71 W CB 0.408 29.867 29.460 -0.001 0.000 1.280 71 W HN 0.186 nan 8.180 nan 0.000 0.524 72 I N 8.353 128.414 120.570 -0.848 0.000 2.530 72 I HA 0.350 4.527 4.170 0.011 0.000 0.297 72 I C -2.102 173.013 176.117 -1.669 0.000 1.011 72 I CA -2.529 58.127 61.300 -1.072 0.000 1.107 72 I CB 1.374 39.028 38.000 -0.576 0.000 1.285 72 I HN 0.283 nan 8.210 nan 0.000 0.436 73 P HA 0.254 nan 4.420 nan 0.000 0.281 73 P C -0.797 176.117 177.300 -0.644 0.000 1.252 73 P CA -0.355 62.061 63.100 -1.140 0.000 0.778 73 P CB 0.480 31.652 31.700 -0.880 0.000 0.895 74 E N 2.699 122.638 120.200 -0.436 0.000 2.220 74 E HA 0.142 4.499 4.350 0.011 0.000 0.272 74 E C -0.160 176.334 176.600 -0.176 0.000 1.099 74 E CA -0.065 56.180 56.400 -0.259 0.000 0.907 74 E CB 0.177 29.771 29.700 -0.177 0.000 1.022 74 E HN 0.298 nan 8.360 nan 0.000 0.428 75 I N 4.859 125.347 120.570 -0.137 0.000 2.361 75 I HA 0.182 4.359 4.170 0.011 0.000 0.282 75 I C 0.264 176.395 176.117 0.024 0.000 1.075 75 I CA -0.306 60.955 61.300 -0.064 0.000 1.205 75 I CB 0.265 38.232 38.000 -0.056 0.000 1.406 75 I HN 0.325 nan 8.210 nan 0.000 0.481 76 R N 4.219 124.734 120.500 0.025 0.000 2.459 76 R HA 0.482 4.829 4.340 0.011 0.000 0.281 76 R C -0.818 175.574 176.300 0.153 0.000 1.050 76 R CA -0.535 55.623 56.100 0.097 0.000 1.055 76 R CB 1.017 31.340 30.300 0.039 0.000 1.045 76 R HN 0.114 nan 8.270 nan 0.000 0.495 77 F N 0.939 120.855 119.950 -0.056 0.000 2.396 77 F HA 0.100 4.634 4.527 0.011 0.000 0.343 77 F C 1.373 177.186 175.800 0.021 0.000 1.104 77 F CA -0.640 57.346 58.000 -0.023 0.000 1.161 77 F CB 1.195 40.156 39.000 -0.066 0.000 1.146 77 F HN 0.244 nan 8.300 nan 0.000 0.522 78 V N 2.160 122.193 119.914 0.199 0.000 2.256 78 V HA -0.211 3.916 4.120 0.011 0.000 0.240 78 V C 0.839 177.025 176.094 0.153 0.000 1.036 78 V CA 1.432 63.816 62.300 0.140 0.000 1.008 78 V CB -0.701 31.185 31.823 0.106 0.000 0.648 78 V HN 0.793 nan 8.190 nan 0.000 0.453 79 N N 1.062 119.906 118.700 0.241 0.000 3.050 79 N HA 0.319 5.066 4.740 0.011 0.000 0.289 79 N C -0.963 174.624 175.510 0.129 0.000 1.209 79 N CA -0.128 53.035 53.050 0.189 0.000 1.154 79 N CB 0.398 39.045 38.487 0.266 0.000 1.444 79 N HN 0.246 nan 8.380 nan 0.000 0.529 80 V N 0.814 120.782 119.914 0.091 0.000 2.656 80 V HA 0.150 4.277 4.120 0.011 0.000 0.307 80 V C 0.976 177.071 176.094 0.002 0.000 1.051 80 V CA -0.860 61.459 62.300 0.032 0.000 0.893 80 V CB 1.896 33.738 31.823 0.031 0.000 0.999 80 V HN 0.438 nan 8.190 nan 0.000 0.426 81 E N 2.810 122.994 120.200 -0.027 0.000 2.007 81 E HA -0.161 4.196 4.350 0.011 0.000 0.203 81 E C 0.194 176.781 176.600 -0.021 0.000 1.020 81 E CA 1.623 58.009 56.400 -0.024 0.000 0.845 81 E CB 0.098 29.775 29.700 -0.037 0.000 0.779 81 E HN 0.806 nan 8.360 nan 0.000 0.466 82 N N -0.391 118.290 118.700 -0.031 0.000 2.725 82 N HA 0.403 5.149 4.740 0.011 0.000 0.312 82 N C -0.774 174.717 175.510 -0.032 0.000 1.295 82 N CA -0.272 52.762 53.050 -0.027 0.000 0.914 82 N CB 0.462 38.932 38.487 -0.027 0.000 1.177 82 N HN 0.154 nan 8.380 nan 0.000 0.601 83 A N 0.492 123.295 122.820 -0.029 0.000 2.524 83 A HA 0.074 4.400 4.320 0.011 0.000 0.250 83 A C 0.095 177.645 177.584 -0.058 0.000 1.078 83 A CA -0.096 51.921 52.037 -0.034 0.000 0.761 83 A CB -0.416 18.570 19.000 -0.024 0.000 1.012 83 A HN 0.559 nan 8.150 nan 0.000 0.500 84 R N 2.292 122.732 120.500 -0.101 0.000 2.644 84 R HA -0.018 4.328 4.340 0.011 0.000 0.265 84 R C -0.715 175.545 176.300 -0.067 0.000 0.985 84 R CA 0.150 56.155 56.100 -0.159 0.000 1.097 84 R CB 0.332 30.424 30.300 -0.346 0.000 0.931 84 R HN 0.638 nan 8.270 nan 0.000 0.419 85 D N 1.111 121.495 120.400 -0.027 0.000 2.460 85 D HA 0.335 4.981 4.640 0.011 0.000 0.268 85 D C -1.250 175.077 176.300 0.045 0.000 1.153 85 D CA -0.280 53.722 54.000 0.003 0.000 0.929 85 D CB 0.922 41.715 40.800 -0.012 0.000 1.015 85 D HN 0.615 nan 8.370 nan 0.000 0.502 86 A N 2.824 125.684 122.820 0.068 0.000 2.330 86 A HA 0.578 4.904 4.320 0.011 0.000 0.327 86 A C -0.613 177.028 177.584 0.094 0.000 1.155 86 A CA -0.768 51.340 52.037 0.119 0.000 0.803 86 A CB 1.142 20.243 19.000 0.168 0.000 1.208 86 A HN 0.286 nan 8.150 nan 0.000 0.477 87 D N 1.307 121.762 120.400 0.093 0.000 2.192 87 D HA 0.430 5.076 4.640 0.011 0.000 0.246 87 D C -0.291 176.059 176.300 0.083 0.000 1.042 87 D CA -0.125 53.921 54.000 0.077 0.000 0.847 87 D CB 1.882 42.716 40.800 0.056 0.000 1.186 87 D HN 0.180 nan 8.370 nan 0.000 0.461 88 V N 2.540 122.498 119.914 0.074 0.000 2.488 88 V HA 0.038 4.164 4.120 0.011 0.000 0.277 88 V C 1.304 177.399 176.094 0.001 0.000 1.046 88 V CA -0.169 62.151 62.300 0.034 0.000 0.986 88 V CB 1.665 33.552 31.823 0.107 0.000 0.989 88 V HN 0.412 nan 8.190 nan 0.000 0.475 89 V N 3.077 122.950 119.914 -0.069 0.000 2.795 89 V HA 0.194 4.320 4.120 0.011 0.000 0.243 89 V C 0.261 176.315 176.094 -0.067 0.000 1.069 89 V CA 1.268 63.540 62.300 -0.048 0.000 1.089 89 V CB 0.468 32.264 31.823 -0.045 0.000 0.756 89 V HN 1.060 nan 8.190 nan 0.000 0.471 90 D N -1.770 118.567 120.400 -0.105 0.000 2.722 90 D HA 0.349 4.995 4.640 0.011 0.000 0.231 90 D C -1.480 174.811 176.300 -0.016 0.000 1.218 90 D CA -0.302 53.667 54.000 -0.051 0.000 0.753 90 D CB 1.281 42.039 40.800 -0.070 0.000 1.471 90 D HN 0.062 nan 8.370 nan 0.000 0.455 91 I N 1.518 122.125 120.570 0.062 0.000 2.478 91 I HA 0.450 4.626 4.170 0.011 0.000 0.287 91 I C -0.608 175.568 176.117 0.099 0.000 1.042 91 I CA -0.701 60.674 61.300 0.125 0.000 1.067 91 I CB 2.157 40.291 38.000 0.224 0.000 1.233 91 I HN 0.135 nan 8.210 nan 0.000 0.431 92 S N 4.816 120.549 115.700 0.055 0.000 2.664 92 S HA 0.341 4.817 4.470 0.011 0.000 0.262 92 S C -0.320 174.281 174.600 0.003 0.000 1.229 92 S CA -0.435 57.791 58.200 0.043 0.000 1.151 92 S CB 1.528 64.735 63.200 0.013 0.000 1.054 92 S HN 0.303 nan 8.310 nan 0.000 0.483 93 V N 3.377 123.317 119.914 0.044 0.000 2.508 93 V HA 0.276 4.402 4.120 0.011 0.000 0.281 93 V C 0.873 176.853 176.094 -0.189 0.000 1.041 93 V CA 0.059 62.295 62.300 -0.107 0.000 1.016 93 V CB 1.490 33.274 31.823 -0.064 0.000 0.984 93 V HN 0.802 nan 8.190 nan 0.000 0.478 94 S N 6.274 121.834 115.700 -0.234 0.000 2.624 94 S HA 0.312 4.789 4.470 0.011 0.000 0.263 94 S C -1.336 173.024 174.600 -0.400 0.000 1.287 94 S CA -1.132 56.965 58.200 -0.171 0.000 0.990 94 S CB 1.198 64.336 63.200 -0.103 0.000 0.950 94 S HN 0.584 nan 8.310 nan 0.000 0.561 95 P HA -0.179 nan 4.420 nan 0.000 0.211 95 P C 0.841 178.074 177.300 -0.112 0.000 1.181 95 P CA 1.810 64.952 63.100 0.071 0.000 0.929 95 P CB -0.277 31.552 31.700 0.215 0.000 0.789 96 D N -1.742 118.618 120.400 -0.066 0.000 2.357 96 D HA -0.078 4.568 4.640 0.011 0.000 0.216 96 D C 1.332 177.564 176.300 -0.115 0.000 0.973 96 D CA 1.558 55.520 54.000 -0.063 0.000 0.912 96 D CB -1.154 39.621 40.800 -0.042 0.000 0.900 96 D HN 0.411 nan 8.370 nan 0.000 0.501 97 G N -1.764 106.910 108.800 -0.211 0.000 2.159 97 G HA2 -0.204 3.763 3.960 0.011 0.000 0.170 97 G HA3 -0.204 3.763 3.960 0.011 0.000 0.170 97 G C 0.216 174.963 174.900 -0.255 0.000 1.007 97 G CA 0.033 44.994 45.100 -0.232 0.000 0.672 97 G HN 0.455 nan 8.290 nan 0.000 0.507 98 T N 1.153 115.561 114.554 -0.244 0.000 2.851 98 T HA 0.505 4.862 4.350 0.011 0.000 0.298 98 T C 0.547 175.031 174.700 -0.361 0.000 0.977 98 T CA 0.143 62.085 62.100 -0.262 0.000 1.126 98 T CB 1.634 70.408 68.868 -0.156 0.000 0.916 98 T HN 0.527 nan 8.240 nan 0.000 0.529 99 V N 5.004 124.577 119.914 -0.568 0.000 2.483 99 V HA 0.434 4.560 4.120 0.011 0.000 0.295 99 V C -0.069 175.781 176.094 -0.407 0.000 1.035 99 V CA -0.893 61.017 62.300 -0.650 0.000 0.896 99 V CB 1.787 32.787 31.823 -1.371 0.000 0.986 99 V HN 0.683 nan 8.190 nan 0.000 0.447 100 Q N 3.350 123.029 119.800 -0.201 0.000 2.413 100 Q HA 0.375 4.722 4.340 0.011 0.000 0.258 100 Q C -1.508 174.520 176.000 0.047 0.000 1.037 100 Q CA -0.370 55.398 55.803 -0.058 0.000 0.764 100 Q CB 2.201 30.910 28.738 -0.048 0.000 1.217 100 Q HN 0.802 nan 8.270 nan 0.000 0.490 101 Y N 3.019 123.316 120.300 -0.005 0.000 2.387 101 Y HA 0.603 5.160 4.550 0.011 0.000 0.336 101 Y C -1.507 174.420 175.900 0.045 0.000 1.067 101 Y CA -1.121 57.017 58.100 0.065 0.000 1.114 101 Y CB 1.085 39.668 38.460 0.205 0.000 1.208 101 Y HN 0.525 nan 8.280 nan 0.000 0.458 102 L N 6.356 127.205 121.223 -0.622 0.000 2.528 102 L HA 0.415 4.762 4.340 0.011 0.000 0.267 102 L C -1.492 175.019 176.870 -0.599 0.000 0.961 102 L CA -0.243 54.278 54.840 -0.532 0.000 0.866 102 L CB 1.694 43.519 42.059 -0.390 0.000 1.248 102 L HN 0.822 nan 8.230 nan 0.000 0.404 103 E N 3.554 123.517 120.200 -0.395 0.000 2.339 103 E HA 0.619 4.975 4.350 0.011 0.000 0.262 103 E C -0.844 175.928 176.600 0.287 0.000 0.934 103 E CA -1.133 55.217 56.400 -0.082 0.000 0.802 103 E CB 1.853 31.546 29.700 -0.011 0.000 1.275 103 E HN 0.396 nan 8.360 nan 0.000 0.427 104 R N 2.014 122.690 120.500 0.293 0.000 2.585 104 R HA 0.183 4.530 4.340 0.011 0.000 0.278 104 R C -1.257 175.122 176.300 0.132 0.000 1.663 104 R CA -0.499 55.769 56.100 0.279 0.000 1.592 104 R CB 0.032 30.457 30.300 0.208 0.000 1.200 104 R HN 0.584 nan 8.270 nan 0.000 0.611 105 F N 0.829 120.799 119.950 0.033 0.000 2.399 105 F HA 0.605 5.138 4.527 0.011 0.000 0.313 105 F C -0.081 175.669 175.800 -0.084 0.000 1.202 105 F CA -0.926 57.039 58.000 -0.058 0.000 1.192 105 F CB 0.790 39.698 39.000 -0.153 0.000 1.256 105 F HN 0.195 nan 8.300 nan 0.000 0.558 106 S N 0.787 116.388 115.700 -0.165 0.000 2.649 106 S HA 0.842 5.319 4.470 0.011 0.000 0.274 106 S C -1.197 173.349 174.600 -0.089 0.000 1.176 106 S CA -0.156 57.902 58.200 -0.236 0.000 0.988 106 S CB 0.771 63.895 63.200 -0.127 0.000 1.071 106 S HN 1.673 nan 8.310 nan 0.000 0.478 107 A N 3.075 125.828 122.820 -0.112 0.000 2.549 107 A HA 0.840 5.166 4.320 0.011 0.000 0.297 107 A C -0.357 177.090 177.584 -0.229 0.000 1.061 107 A CA -1.174 50.782 52.037 -0.135 0.000 0.690 107 A CB 1.344 20.250 19.000 -0.156 0.000 1.287 107 A HN 1.156 nan 8.150 nan 0.000 0.402 108 R N 1.260 121.628 120.500 -0.220 0.000 2.347 108 R HA 0.551 4.897 4.340 0.011 0.000 0.304 108 R C -1.137 174.971 176.300 -0.319 0.000 1.072 108 R CA -0.257 55.652 56.100 -0.318 0.000 0.980 108 R CB 0.470 30.639 30.300 -0.219 0.000 0.986 108 R HN 0.286 nan 8.270 nan 0.000 0.448 109 V N 5.136 124.718 119.914 -0.554 0.000 2.532 109 V HA 0.241 4.367 4.120 0.011 0.000 0.295 109 V C 0.277 176.231 176.094 -0.233 0.000 1.041 109 V CA -0.973 61.074 62.300 -0.423 0.000 0.926 109 V CB 1.597 32.999 31.823 -0.701 0.000 0.992 109 V HN 0.744 nan 8.190 nan 0.000 0.457 110 L N 3.938 125.141 121.223 -0.034 0.000 2.353 110 L HA 0.460 4.806 4.340 0.011 0.000 0.269 110 L C 0.251 177.201 176.870 0.132 0.000 1.085 110 L CA 0.247 55.117 54.840 0.049 0.000 0.938 110 L CB 0.785 42.874 42.059 0.049 0.000 1.312 110 L HN 0.783 nan 8.230 nan 0.000 0.429 111 S N 5.337 121.153 115.700 0.193 0.000 2.509 111 S HA 0.673 5.150 4.470 0.011 0.000 0.297 111 S C -2.470 172.203 174.600 0.121 0.000 1.118 111 S CA -1.453 56.865 58.200 0.197 0.000 1.074 111 S CB 1.508 64.836 63.200 0.213 0.000 1.038 111 S HN 0.369 nan 8.310 nan 0.000 0.498 112 P HA 0.433 nan 4.420 nan 0.000 0.276 112 P C -1.292 175.983 177.300 -0.042 0.000 1.244 112 P CA -0.548 62.585 63.100 0.054 0.000 0.801 112 P CB 0.647 32.390 31.700 0.071 0.000 1.006 113 L N 0.566 121.715 121.223 -0.123 0.000 2.371 113 L HA 0.488 4.835 4.340 0.011 0.000 0.262 113 L C -0.121 176.503 176.870 -0.410 0.000 1.006 113 L CA -0.653 53.980 54.840 -0.346 0.000 0.818 113 L CB 1.909 43.614 42.059 -0.590 0.000 1.354 113 L HN 0.222 nan 8.230 nan 0.000 0.415 114 D N 0.519 120.691 120.400 -0.381 0.000 2.472 114 D HA 0.316 4.962 4.640 0.011 0.000 0.234 114 D C -0.093 176.113 176.300 -0.157 0.000 1.088 114 D CA -0.206 53.647 54.000 -0.246 0.000 0.882 114 D CB 0.511 41.191 40.800 -0.202 0.000 1.037 114 D HN 0.297 nan 8.370 nan 0.000 0.520 115 F N 1.754 121.871 119.950 0.278 0.000 2.769 115 F HA 0.222 4.756 4.527 0.011 0.000 0.304 115 F C 2.279 178.281 175.800 0.336 0.000 1.158 115 F CA -0.268 57.916 58.000 0.306 0.000 1.398 115 F CB 0.098 39.226 39.000 0.213 0.000 1.094 115 F HN 0.271 nan 8.300 nan 0.000 0.553 116 R N 0.646 121.352 120.500 0.342 0.000 2.127 116 R HA -0.065 4.282 4.340 0.011 0.000 0.238 116 R C 1.377 177.659 176.300 -0.030 0.000 1.134 116 R CA 1.186 57.361 56.100 0.124 0.000 0.975 116 R CB 0.005 30.214 30.300 -0.152 0.000 0.865 116 R HN 0.227 nan 8.270 nan 0.000 0.447 117 R N -0.558 119.967 120.500 0.041 0.000 2.552 117 R HA 0.008 4.354 4.340 0.011 0.000 0.314 117 R C 0.428 176.943 176.300 0.359 0.000 1.041 117 R CA -0.265 55.884 56.100 0.082 0.000 1.076 117 R CB 0.100 30.200 30.300 -0.333 0.000 1.290 117 R HN 0.171 nan 8.270 nan 0.000 0.563 118 Y N 3.268 123.762 120.300 0.323 0.000 1.971 118 Y HA -0.343 4.213 4.550 0.011 0.000 0.181 118 Y C -1.172 174.832 175.900 0.173 0.000 1.167 118 Y CA 2.580 60.883 58.100 0.338 0.000 0.869 118 Y CB -1.736 36.934 38.460 0.351 0.000 0.693 118 Y HN 0.068 nan 8.280 nan 0.000 0.587 119 P HA -0.063 nan 4.420 nan 0.000 0.226 119 P C 0.086 176.801 177.300 -0.975 0.000 1.153 119 P CA 1.710 64.173 63.100 -1.062 0.000 0.777 119 P CB -0.244 30.883 31.700 -0.955 0.000 0.794 120 F N 0.565 120.439 119.950 -0.126 0.000 2.627 120 F HA 0.247 4.780 4.527 0.010 0.000 0.329 120 F C 0.278 175.967 175.800 -0.185 0.000 1.378 120 F CA -1.168 56.731 58.000 -0.168 0.000 1.134 120 F CB 0.007 38.950 39.000 -0.095 0.000 1.229 120 F HN -0.150 nan 8.300 nan 0.000 0.537 121 D N -0.915 119.475 120.400 -0.017 0.000 2.269 121 D HA 0.504 5.151 4.640 0.011 0.000 0.244 121 D C -0.518 175.811 176.300 0.050 0.000 0.992 121 D CA -0.735 53.267 54.000 0.003 0.000 0.894 121 D CB 2.006 42.863 40.800 0.095 0.000 1.248 121 D HN -0.083 nan 8.370 nan 0.000 0.468 122 S N 0.398 116.120 115.700 0.037 0.000 2.532 122 S HA 0.480 4.956 4.470 0.011 0.000 0.301 122 S C -0.709 173.925 174.600 0.056 0.000 1.083 122 S CA -0.755 57.501 58.200 0.093 0.000 1.025 122 S CB 1.440 64.654 63.200 0.024 0.000 1.056 122 S HN 0.346 nan 8.310 nan 0.000 0.494 123 Q N 1.071 120.901 119.800 0.050 0.000 2.433 123 Q HA 0.520 4.867 4.340 0.011 0.000 0.279 123 Q C -0.612 175.274 176.000 -0.190 0.000 1.105 123 Q CA -0.561 55.172 55.803 -0.115 0.000 0.815 123 Q CB 1.967 30.545 28.738 -0.266 0.000 1.403 123 Q HN 0.660 nan 8.270 nan 0.000 0.435 124 T N 1.124 115.536 114.554 -0.238 0.000 3.068 124 T HA 0.538 4.894 4.350 0.011 0.000 0.364 124 T C -0.586 173.798 174.700 -0.527 0.000 1.161 124 T CA -0.423 61.490 62.100 -0.311 0.000 1.155 124 T CB -0.446 68.301 68.868 -0.201 0.000 1.060 124 T HN 0.369 nan 8.240 nan 0.000 0.513 125 L N 4.937 125.829 121.223 -0.552 0.000 2.436 125 L HA 0.557 4.904 4.340 0.011 0.000 0.265 125 L C 0.661 177.188 176.870 -0.572 0.000 1.168 125 L CA -0.897 53.624 54.840 -0.531 0.000 0.815 125 L CB 0.600 42.218 42.059 -0.736 0.000 1.109 125 L HN 0.561 nan 8.230 nan 0.000 0.462 126 H N 2.856 121.894 119.070 -0.052 0.000 2.622 126 H HA 0.603 5.166 4.556 0.011 0.000 0.363 126 H C -0.723 174.484 175.328 -0.202 0.000 1.151 126 H CA -0.555 55.366 56.048 -0.213 0.000 1.184 126 H CB 2.603 32.066 29.762 -0.499 0.000 1.643 126 H HN 0.381 nan 8.280 nan 0.000 0.531 127 I N 1.598 122.094 120.570 -0.124 0.000 2.608 127 I HA 0.113 4.289 4.170 0.011 0.000 0.295 127 I C -0.405 175.572 176.117 -0.233 0.000 1.049 127 I CA -0.535 60.729 61.300 -0.061 0.000 1.063 127 I CB 1.998 40.099 38.000 0.168 0.000 1.248 127 I HN 0.483 nan 8.210 nan 0.000 0.424 128 Y N 3.605 123.899 120.300 -0.010 0.000 2.740 128 Y HA 0.391 4.947 4.550 0.011 0.000 0.257 128 Y C -0.136 175.684 175.900 -0.134 0.000 1.064 128 Y CA -0.129 57.961 58.100 -0.017 0.000 1.351 128 Y CB 0.255 38.730 38.460 0.024 0.000 1.439 128 Y HN 0.260 nan 8.280 nan 0.000 0.488 129 L N 1.145 122.268 121.223 -0.167 0.000 2.706 129 L HA -0.185 4.162 4.340 0.011 0.000 0.666 129 L C -0.610 176.247 176.870 -0.021 0.000 1.021 129 L CA 0.073 54.785 54.840 -0.214 0.000 1.360 129 L CB -1.867 40.052 42.059 -0.233 0.000 1.957 129 L HN 0.210 nan 8.230 nan 0.000 0.920 130 I N -0.594 119.971 120.570 -0.008 0.000 3.210 130 I HA 0.922 5.099 4.170 0.011 0.000 0.316 130 I C 0.329 176.443 176.117 -0.005 0.000 1.067 130 I CA -1.214 60.097 61.300 0.018 0.000 1.047 130 I CB 1.960 39.961 38.000 0.002 0.000 1.352 130 I HN 0.195 nan 8.210 nan 0.000 0.565 131 V N 1.752 121.669 119.914 0.006 0.000 2.823 131 V HA 0.391 4.518 4.120 0.011 0.000 0.296 131 V C -1.074 175.021 176.094 0.000 0.000 1.250 131 V CA -0.432 61.858 62.300 -0.017 0.000 0.939 131 V CB 1.928 33.732 31.823 -0.033 0.000 1.062 131 V HN 0.869 nan 8.190 nan 0.000 0.433 132 R N 3.630 124.124 120.500 -0.009 0.000 2.486 132 R HA 0.754 5.100 4.340 0.011 0.000 0.286 132 R C -0.042 176.266 176.300 0.014 0.000 0.999 132 R CA -0.248 55.854 56.100 0.003 0.000 0.993 132 R CB 1.738 32.034 30.300 -0.007 0.000 1.084 132 R HN 0.848 nan 8.270 nan 0.000 0.487 133 S N 1.032 116.743 115.700 0.018 0.000 2.693 133 S HA 0.301 4.777 4.470 0.011 0.000 0.276 133 S C 0.539 175.150 174.600 0.017 0.000 1.192 133 S CA -0.961 57.250 58.200 0.019 0.000 0.994 133 S CB 1.894 65.100 63.200 0.010 0.000 1.012 133 S HN 0.480 nan 8.310 nan 0.000 0.550 134 V N 0.160 120.082 119.914 0.012 0.000 3.449 134 V HA 0.190 4.316 4.120 0.011 0.000 0.208 134 V C 0.727 176.814 176.094 -0.012 0.000 1.269 134 V CA 0.623 62.928 62.300 0.009 0.000 1.301 134 V CB -0.412 31.432 31.823 0.034 0.000 1.306 134 V HN 0.960 nan 8.190 nan 0.000 0.531 135 D N -1.592 118.789 120.400 -0.032 0.000 2.368 135 D HA 0.081 4.727 4.640 0.011 0.000 0.305 135 D C 0.286 176.552 176.300 -0.055 0.000 1.143 135 D CA 0.399 54.374 54.000 -0.041 0.000 0.847 135 D CB 0.301 41.072 40.800 -0.048 0.000 1.357 135 D HN 0.366 nan 8.370 nan 0.000 0.526 136 T N 0.824 115.334 114.554 -0.073 0.000 2.859 136 T HA 0.521 4.877 4.350 0.011 0.000 0.281 136 T C -0.241 174.431 174.700 -0.046 0.000 1.005 136 T CA -0.841 61.215 62.100 -0.074 0.000 1.025 136 T CB 1.781 70.576 68.868 -0.122 0.000 0.977 136 T HN -0.082 nan 8.240 nan 0.000 0.458 137 R N 2.344 122.825 120.500 -0.032 0.000 2.490 137 R HA 0.358 4.705 4.340 0.011 0.000 0.280 137 R C -0.440 175.855 176.300 -0.008 0.000 1.077 137 R CA -0.506 55.585 56.100 -0.015 0.000 1.065 137 R CB 0.022 30.314 30.300 -0.012 0.000 1.003 137 R HN 0.599 nan 8.270 nan 0.000 0.470 138 N N 1.605 120.309 118.700 0.005 0.000 2.417 138 N HA 0.404 5.150 4.740 0.011 0.000 0.274 138 N C -0.626 174.891 175.510 0.012 0.000 0.987 138 N CA -0.285 52.773 53.050 0.013 0.000 0.912 138 N CB 1.584 40.084 38.487 0.023 0.000 1.177 138 N HN 0.351 nan 8.380 nan 0.000 0.490 139 I N 2.256 122.835 120.570 0.014 0.000 2.404 139 I HA 0.368 4.544 4.170 0.011 0.000 0.293 139 I C 0.009 176.140 176.117 0.023 0.000 0.992 139 I CA -1.185 60.121 61.300 0.011 0.000 1.149 139 I CB 1.364 39.366 38.000 0.003 0.000 1.315 139 I HN 0.210 nan 8.210 nan 0.000 0.446 140 V N 5.088 125.016 119.914 0.023 0.000 2.863 140 V HA 0.709 4.835 4.120 0.011 0.000 0.307 140 V C -0.344 175.771 176.094 0.034 0.000 1.061 140 V CA -0.666 61.656 62.300 0.037 0.000 1.024 140 V CB 1.924 33.770 31.823 0.040 0.000 1.049 140 V HN 0.674 nan 8.190 nan 0.000 0.471 141 L N 0.959 122.213 121.223 0.051 0.000 2.710 141 L HA 0.747 5.094 4.340 0.011 0.000 0.260 141 L C -0.312 176.592 176.870 0.056 0.000 0.993 141 L CA -0.594 54.266 54.840 0.034 0.000 0.877 141 L CB 2.039 44.111 42.059 0.022 0.000 1.461 141 L HN 1.046 nan 8.230 nan 0.000 0.413 142 A N 1.857 124.693 122.820 0.027 0.000 2.331 142 A HA 0.652 4.978 4.320 0.011 0.000 0.283 142 A C -0.829 176.787 177.584 0.053 0.000 1.142 142 A CA -0.299 51.768 52.037 0.051 0.000 0.812 142 A CB 1.003 19.977 19.000 -0.042 0.000 1.074 142 A HN 0.345 nan 8.150 nan 0.000 0.497 143 V N 3.471 123.437 119.914 0.086 0.000 2.313 143 V HA 0.151 4.278 4.120 0.011 0.000 0.278 143 V C -0.062 176.075 176.094 0.072 0.000 1.017 143 V CA -0.397 61.945 62.300 0.070 0.000 0.823 143 V CB 1.089 32.958 31.823 0.077 0.000 1.010 143 V HN 0.970 nan 8.190 nan 0.000 0.443 144 D N 3.927 124.354 120.400 0.046 0.000 2.378 144 D HA -0.042 4.605 4.640 0.011 0.000 0.227 144 D C 1.632 177.969 176.300 0.061 0.000 1.012 144 D CA 0.745 54.770 54.000 0.042 0.000 0.905 144 D CB 0.458 41.266 40.800 0.014 0.000 0.895 144 D HN 0.498 nan 8.370 nan 0.000 0.532 145 L N -0.084 121.178 121.223 0.064 0.000 2.446 145 L HA 0.056 4.402 4.340 0.011 0.000 0.219 145 L C 1.431 178.356 176.870 0.092 0.000 1.116 145 L CA 0.619 55.499 54.840 0.068 0.000 0.844 145 L CB 0.169 42.254 42.059 0.044 0.000 0.970 145 L HN -0.212 nan 8.230 nan 0.000 0.457 146 E N -0.544 119.721 120.200 0.109 0.000 2.501 146 E HA -0.004 4.352 4.350 0.011 0.000 0.201 146 E C 1.579 178.310 176.600 0.220 0.000 1.016 146 E CA -0.045 56.445 56.400 0.149 0.000 0.920 146 E CB 0.432 30.200 29.700 0.113 0.000 1.023 146 E HN 0.068 nan 8.360 nan 0.000 0.474 147 K N 0.691 121.200 120.400 0.181 0.000 2.380 147 K HA 0.018 4.345 4.320 0.011 0.000 0.198 147 K C 1.282 177.940 176.600 0.097 0.000 1.070 147 K CA 0.652 57.029 56.287 0.149 0.000 1.040 147 K CB 0.622 33.191 32.500 0.114 0.000 0.903 147 K HN 0.148 nan 8.250 nan 0.000 0.549 148 V N 0.309 120.316 119.914 0.156 0.000 3.437 148 V HA 0.038 4.164 4.120 0.011 0.000 0.276 148 V C 0.928 177.162 176.094 0.233 0.000 1.233 148 V CA 0.659 63.063 62.300 0.174 0.000 1.205 148 V CB -2.057 29.882 31.823 0.194 0.000 0.893 148 V HN 0.205 nan 8.190 nan 0.000 0.562 149 G N 1.272 110.229 108.800 0.262 0.000 2.239 149 G HA2 0.278 4.244 3.960 0.011 0.000 0.278 149 G HA3 0.278 4.244 3.960 0.011 0.000 0.278 149 G C -0.057 174.863 174.900 0.033 0.000 1.071 149 G CA 0.365 45.532 45.100 0.112 0.000 1.198 149 G HN 0.856 nan 8.290 nan 0.000 0.410 150 K N 2.332 122.366 120.400 -0.610 0.000 2.726 150 K HA -0.049 4.277 4.320 0.011 0.000 0.301 150 K C -0.679 175.636 176.600 -0.476 0.000 1.202 150 K CA -0.644 55.441 56.287 -0.337 0.000 1.074 150 K CB 0.060 32.548 32.500 -0.020 0.000 1.395 150 K HN 0.582 nan 8.250 nan 0.000 0.428 151 N N 1.134 119.618 118.700 -0.361 0.000 2.285 151 N HA 0.079 4.826 4.740 0.011 0.000 0.262 151 N C -0.223 175.272 175.510 -0.025 0.000 1.299 151 N CA -0.270 52.732 53.050 -0.081 0.000 0.930 151 N CB 0.471 38.960 38.487 0.004 0.000 1.157 151 N HN 0.429 nan 8.380 nan 0.000 0.532 152 D N -0.090 120.322 120.400 0.020 0.000 2.395 152 D HA 0.119 4.766 4.640 0.011 0.000 0.226 152 D C -0.654 175.631 176.300 -0.024 0.000 1.146 152 D CA 0.419 54.422 54.000 0.004 0.000 0.830 152 D CB 0.139 40.952 40.800 0.021 0.000 0.958 152 D HN 0.368 nan 8.370 nan 0.000 0.501 153 D N -0.254 120.126 120.400 -0.034 0.000 2.562 153 D HA 0.027 4.673 4.640 0.011 0.000 0.246 153 D C 0.390 176.659 176.300 -0.051 0.000 1.347 153 D CA -0.042 53.919 54.000 -0.065 0.000 0.800 153 D CB 1.357 42.124 40.800 -0.056 0.000 1.111 153 D HN -0.025 nan 8.370 nan 0.000 0.508 154 V N 0.890 120.787 119.914 -0.029 0.000 2.475 154 V HA 0.046 4.173 4.120 0.011 0.000 0.292 154 V C 1.358 177.508 176.094 0.094 0.000 1.003 154 V CA 0.011 62.316 62.300 0.008 0.000 1.120 154 V CB -0.323 31.474 31.823 -0.044 0.000 0.937 154 V HN -0.002 nan 8.190 nan 0.000 0.476 155 F N 3.918 123.866 119.950 -0.003 0.000 2.123 155 F HA 0.298 4.831 4.527 0.011 0.000 0.276 155 F C 1.179 177.002 175.800 0.038 0.000 1.198 155 F CA 0.126 58.140 58.000 0.022 0.000 1.102 155 F CB 0.250 39.274 39.000 0.040 0.000 1.023 155 F HN 0.519 nan 8.300 nan 0.000 0.506 156 L N 2.476 123.867 121.223 0.279 0.000 3.546 156 L HA -0.164 4.182 4.340 0.011 0.000 0.668 156 L C -0.189 176.780 176.870 0.165 0.000 1.139 156 L CA 0.636 55.535 54.840 0.097 0.000 1.122 156 L CB -2.014 40.061 42.059 0.028 0.000 1.545 156 L HN 0.538 nan 8.230 nan 0.000 0.851 157 T N 0.595 115.102 114.554 -0.077 0.000 2.946 157 T HA 0.442 4.799 4.350 0.011 0.000 0.312 157 T C 1.528 176.351 174.700 0.204 0.000 1.066 157 T CA 0.178 62.272 62.100 -0.010 0.000 1.138 157 T CB 1.003 69.754 68.868 -0.194 0.000 1.014 157 T HN 2.224 nan 8.240 nan 0.000 0.544 158 G N 1.375 110.254 108.800 0.132 0.000 2.179 158 G HA2 -0.214 3.752 3.960 0.011 0.000 0.257 158 G HA3 -0.214 3.752 3.960 0.011 0.000 0.257 158 G C -0.353 174.402 174.900 -0.242 0.000 1.010 158 G CA 0.074 45.162 45.100 -0.020 0.000 0.736 158 G HN 0.856 nan 8.290 nan 0.000 0.513 159 W N -0.209 121.093 121.300 0.002 0.000 3.097 159 W HA 0.507 5.174 4.660 0.011 0.000 0.335 159 W C -0.681 175.826 176.519 -0.019 0.000 1.114 159 W CA -0.999 56.332 57.345 -0.023 0.000 1.231 159 W CB 1.288 30.721 29.460 -0.045 0.000 1.388 159 W HN -0.038 nan 8.180 nan 0.000 0.485 160 D N 3.293 123.801 120.400 0.181 0.000 2.277 160 D HA 0.312 4.958 4.640 0.011 0.000 0.249 160 D C -0.187 176.185 176.300 0.119 0.000 1.134 160 D CA -0.030 54.034 54.000 0.107 0.000 0.863 160 D CB 1.458 42.283 40.800 0.042 0.000 1.143 160 D HN 0.215 nan 8.370 nan 0.000 0.458 161 I N 2.555 123.168 120.570 0.072 0.000 2.301 161 I HA 0.029 4.205 4.170 0.011 0.000 0.292 161 I C 1.351 177.479 176.117 0.018 0.000 1.046 161 I CA -0.212 61.103 61.300 0.026 0.000 1.282 161 I CB 1.210 39.206 38.000 -0.007 0.000 1.409 161 I HN 0.243 nan 8.210 nan 0.000 0.484 162 E N 3.220 123.428 120.200 0.013 0.000 2.102 162 E HA 0.026 4.382 4.350 0.011 0.000 0.190 162 E C -0.229 176.385 176.600 0.023 0.000 0.971 162 E CA 0.618 57.029 56.400 0.018 0.000 0.821 162 E CB 0.416 30.126 29.700 0.016 0.000 0.777 162 E HN 0.721 nan 8.360 nan 0.000 0.460 163 S N -1.181 114.536 115.700 0.029 0.000 2.583 163 S HA 0.280 4.756 4.470 0.011 0.000 0.294 163 S C -1.235 173.456 174.600 0.150 0.000 1.121 163 S CA -0.871 57.370 58.200 0.068 0.000 0.910 163 S CB -0.189 63.039 63.200 0.047 0.000 1.102 163 S HN 0.157 nan 8.310 nan 0.000 0.451 164 F N 3.694 123.633 119.950 -0.019 0.000 2.361 164 F HA 0.599 5.133 4.527 0.011 0.000 0.364 164 F C 0.542 176.360 175.800 0.030 0.000 1.117 164 F CA -0.146 57.855 58.000 0.002 0.000 1.071 164 F CB 0.958 39.962 39.000 0.007 0.000 1.188 164 F HN 0.999 nan 8.300 nan 0.000 0.464 165 T N 2.396 116.955 114.554 0.008 0.000 2.724 165 T HA 0.931 5.287 4.350 0.011 0.000 0.274 165 T C -0.837 173.701 174.700 -0.271 0.000 0.984 165 T CA -0.958 61.052 62.100 -0.149 0.000 1.024 165 T CB 1.846 70.682 68.868 -0.054 0.000 1.320 165 T HN 0.740 nan 8.240 nan 0.000 0.555 166 A N 0.010 122.661 122.820 -0.281 0.000 2.594 166 A HA 0.618 4.945 4.320 0.011 0.000 0.296 166 A C -0.963 176.452 177.584 -0.281 0.000 1.061 166 A CA -0.807 50.978 52.037 -0.420 0.000 0.689 166 A CB 1.354 19.754 19.000 -1.000 0.000 1.280 166 A HN 0.933 nan 8.150 nan 0.000 0.406 167 V N 3.864 123.642 119.914 -0.227 0.000 2.381 167 V HA 0.111 4.238 4.120 0.011 0.000 0.257 167 V C 1.919 177.923 176.094 -0.149 0.000 1.057 167 V CA 0.585 62.805 62.300 -0.133 0.000 1.013 167 V CB -0.044 31.740 31.823 -0.066 0.000 1.069 167 V HN 1.220 nan 8.190 nan 0.000 0.484 168 V N 2.912 122.751 119.914 -0.125 0.000 2.250 168 V HA -0.170 3.957 4.120 0.011 0.000 0.250 168 V C 1.224 177.272 176.094 -0.077 0.000 1.060 168 V CA 1.224 63.463 62.300 -0.101 0.000 1.030 168 V CB -0.645 31.134 31.823 -0.072 0.000 0.643 168 V HN 0.685 nan 8.190 nan 0.000 0.445 169 K N 2.902 123.262 120.400 -0.067 0.000 2.378 169 K HA 0.318 4.644 4.320 0.011 0.000 0.288 169 K C -2.218 174.341 176.600 -0.068 0.000 1.057 169 K CA -1.352 54.899 56.287 -0.061 0.000 0.971 169 K CB 0.530 32.995 32.500 -0.059 0.000 0.975 169 K HN 0.469 nan 8.250 nan 0.000 0.475 170 P HA 0.138 nan 4.420 nan 0.000 0.276 170 P C -1.078 176.150 177.300 -0.120 0.000 1.252 170 P CA -0.606 62.454 63.100 -0.067 0.000 0.802 170 P CB 0.799 32.473 31.700 -0.044 0.000 1.035 171 A N 1.840 124.557 122.820 -0.172 0.000 2.277 171 A HA 0.427 4.754 4.320 0.011 0.000 0.318 171 A C -0.455 176.813 177.584 -0.527 0.000 1.339 171 A CA -0.554 51.267 52.037 -0.360 0.000 0.875 171 A CB -0.534 18.211 19.000 -0.425 0.000 1.158 171 A HN 0.430 nan 8.150 nan 0.000 0.514 172 N N 1.995 120.443 118.700 -0.420 0.000 2.426 172 N HA 0.575 5.322 4.740 0.011 0.000 0.257 172 N C -0.896 174.392 175.510 -0.371 0.000 1.002 172 N CA 0.059 52.928 53.050 -0.301 0.000 0.942 172 N CB 0.462 38.870 38.487 -0.132 0.000 1.112 172 N HN 0.491 nan 8.380 nan 0.000 0.499 173 F N 0.412 120.337 119.950 -0.042 0.000 2.411 173 F HA 0.678 5.212 4.527 0.011 0.000 0.324 173 F C 0.882 176.662 175.800 -0.034 0.000 1.086 173 F CA -1.283 56.692 58.000 -0.042 0.000 1.028 173 F CB 0.849 39.820 39.000 -0.049 0.000 1.284 173 F HN 0.300 nan 8.300 nan 0.000 0.501 174 A N 2.063 124.997 122.820 0.189 0.000 2.267 174 A HA 0.659 4.985 4.320 0.011 0.000 0.315 174 A C -1.569 176.066 177.584 0.085 0.000 1.297 174 A CA -0.448 51.649 52.037 0.101 0.000 0.865 174 A CB 0.451 19.483 19.000 0.052 0.000 1.165 174 A HN 0.616 nan 8.150 nan 0.000 0.513 175 L N 2.334 123.589 121.223 0.053 0.000 2.366 175 L HA 0.478 4.824 4.340 0.011 0.000 0.266 175 L C 0.021 176.884 176.870 -0.012 0.000 1.010 175 L CA 0.290 55.128 54.840 -0.004 0.000 0.879 175 L CB -0.129 41.893 42.059 -0.062 0.000 1.228 175 L HN 0.908 nan 8.230 nan 0.000 0.439 176 E N 2.769 122.963 120.200 -0.011 0.000 2.298 176 E HA -0.252 4.104 4.350 0.011 0.000 0.235 176 E C -0.391 176.206 176.600 -0.005 0.000 1.167 176 E CA 0.738 57.131 56.400 -0.012 0.000 0.708 176 E CB -1.302 28.386 29.700 -0.020 0.000 1.236 176 E HN 0.909 nan 8.360 nan 0.000 0.386 177 D N -0.585 119.815 120.400 -0.000 0.000 2.772 177 D HA -0.205 4.442 4.640 0.011 0.000 0.233 177 D C -0.312 175.989 176.300 0.002 0.000 1.143 177 D CA 1.579 55.579 54.000 0.001 0.000 0.700 177 D CB -0.249 40.549 40.800 -0.003 0.000 1.076 177 D HN 0.404 nan 8.370 nan 0.000 0.430 178 R N -0.007 120.497 120.500 0.007 0.000 2.792 178 R HA 0.235 4.581 4.340 0.011 0.000 0.285 178 R C -1.233 175.080 176.300 0.022 0.000 1.207 178 R CA -0.904 55.201 56.100 0.009 0.000 1.091 178 R CB 0.722 31.024 30.300 0.004 0.000 1.263 178 R HN 0.105 nan 8.270 nan 0.000 0.403 179 L N 1.299 122.538 121.223 0.026 0.000 2.455 179 L HA 0.406 4.753 4.340 0.011 0.000 0.272 179 L C -0.327 176.576 176.870 0.056 0.000 1.174 179 L CA 0.575 55.442 54.840 0.045 0.000 0.869 179 L CB 0.498 42.573 42.059 0.028 0.000 1.130 179 L HN 0.559 nan 8.230 nan 0.000 0.474 180 E N 1.959 122.223 120.200 0.107 0.000 2.264 180 E HA 0.649 5.006 4.350 0.011 0.000 0.260 180 E C -1.022 175.673 176.600 0.158 0.000 0.961 180 E CA -0.989 55.482 56.400 0.119 0.000 0.834 180 E CB 1.796 31.563 29.700 0.111 0.000 1.230 180 E HN 0.716 nan 8.360 nan 0.000 0.412 181 S N 0.751 116.526 115.700 0.124 0.000 2.614 181 S HA 0.293 4.770 4.470 0.011 0.000 0.288 181 S C -1.375 173.291 174.600 0.111 0.000 1.137 181 S CA -0.768 57.483 58.200 0.084 0.000 0.992 181 S CB 0.732 63.949 63.200 0.028 0.000 1.026 181 S HN 0.412 nan 8.310 nan 0.000 0.486 182 K N 5.415 125.897 120.400 0.135 0.000 2.324 182 K HA 0.621 4.947 4.320 0.011 0.000 0.253 182 K C -1.314 175.345 176.600 0.098 0.000 0.932 182 K CA -0.693 55.689 56.287 0.158 0.000 0.799 182 K CB 1.027 33.716 32.500 0.315 0.000 1.154 182 K HN 0.643 nan 8.250 nan 0.000 0.425 183 L N 1.536 122.838 121.223 0.133 0.000 2.304 183 L HA 0.397 4.743 4.340 0.011 0.000 0.268 183 L C -0.661 176.353 176.870 0.240 0.000 1.010 183 L CA -0.916 53.994 54.840 0.115 0.000 0.813 183 L CB 1.715 43.833 42.059 0.099 0.000 1.315 183 L HN 0.700 nan 8.230 nan 0.000 0.445 184 D N 0.211 120.677 120.400 0.111 0.000 2.440 184 D HA 0.239 4.886 4.640 0.011 0.000 0.252 184 D C -1.392 174.904 176.300 -0.007 0.000 1.180 184 D CA -0.271 53.844 54.000 0.192 0.000 0.894 184 D CB 0.494 41.437 40.800 0.239 0.000 1.111 184 D HN 0.106 nan 8.370 nan 0.000 0.544 185 Y N 1.898 122.225 120.300 0.046 0.000 2.383 185 Y HA 0.304 4.860 4.550 0.011 0.000 0.344 185 Y C 0.709 176.735 175.900 0.209 0.000 0.986 185 Y CA -0.264 57.897 58.100 0.102 0.000 1.175 185 Y CB 1.181 39.748 38.460 0.179 0.000 1.152 185 Y HN 0.150 nan 8.280 nan 0.000 0.511 186 Q N 3.764 123.742 119.800 0.296 0.000 2.340 186 Q HA 0.348 4.695 4.340 0.011 0.000 0.259 186 Q C -1.353 174.793 176.000 0.243 0.000 0.964 186 Q CA -0.971 54.926 55.803 0.157 0.000 0.900 186 Q CB 1.780 30.559 28.738 0.068 0.000 1.228 186 Q HN 0.478 nan 8.270 nan 0.000 0.449 187 L N 3.982 125.193 121.223 -0.020 0.000 2.277 187 L HA 0.343 4.690 4.340 0.011 0.000 0.284 187 L C -0.839 175.888 176.870 -0.237 0.000 1.028 187 L CA -0.071 54.677 54.840 -0.153 0.000 0.835 187 L CB 0.679 42.486 42.059 -0.420 0.000 1.215 187 L HN 0.423 nan 8.230 nan 0.000 0.425 188 R N 6.490 126.913 120.500 -0.129 0.000 2.265 188 R HA 0.646 4.992 4.340 0.011 0.000 0.319 188 R C -0.916 175.327 176.300 -0.095 0.000 1.006 188 R CA -0.489 55.539 56.100 -0.120 0.000 0.880 188 R CB 1.237 31.504 30.300 -0.055 0.000 1.077 188 R HN 0.771 nan 8.270 nan 0.000 0.454 189 I N -1.024 119.495 120.570 -0.085 0.000 2.656 189 I HA 0.413 4.590 4.170 0.011 0.000 0.292 189 I C 0.022 176.269 176.117 0.217 0.000 1.144 189 I CA -0.931 60.392 61.300 0.039 0.000 1.038 189 I CB 2.299 40.260 38.000 -0.065 0.000 1.244 189 I HN 0.412 nan 8.210 nan 0.000 0.420 190 S N 4.293 120.135 115.700 0.238 0.000 2.654 190 S HA 0.638 5.114 4.470 0.011 0.000 0.283 190 S C -0.185 174.516 174.600 0.168 0.000 1.180 190 S CA -0.759 57.568 58.200 0.211 0.000 1.021 190 S CB 1.861 65.123 63.200 0.103 0.000 1.018 190 S HN 0.884 nan 8.310 nan 0.000 0.532 191 R N 0.641 121.038 120.500 -0.172 0.000 2.531 191 R HA 0.242 4.589 4.340 0.011 0.000 0.273 191 R C -0.290 175.760 176.300 -0.416 0.000 1.070 191 R CA -0.202 55.449 56.100 -0.747 0.000 1.112 191 R CB 0.388 30.085 30.300 -1.004 0.000 1.049 191 R HN 0.795 nan 8.270 nan 0.000 0.508 192 Q N 3.913 123.397 119.800 -0.526 0.000 3.006 192 Q HA 0.083 4.429 4.340 0.011 0.000 0.260 192 Q C -1.076 174.621 176.000 -0.505 0.000 1.356 192 Q CA -0.396 55.149 55.803 -0.430 0.000 1.070 192 Q CB -0.027 28.534 28.738 -0.295 0.000 1.507 192 Q HN 0.498 nan 8.270 nan 0.000 0.568 193 Y N -0.880 119.113 120.300 -0.512 0.000 2.702 193 Y HA 0.149 4.705 4.550 0.011 0.000 0.336 193 Y C 0.371 176.199 175.900 -0.121 0.000 1.235 193 Y CA -0.203 57.494 58.100 -0.671 0.000 1.492 193 Y CB 0.263 38.275 38.460 -0.748 0.000 1.308 193 Y HN 0.488 nan 8.280 nan 0.000 0.589 194 F N 0.276 120.113 119.950 -0.187 0.000 1.771 194 F HA -0.195 4.339 4.527 0.011 0.000 0.252 194 F C 1.734 177.577 175.800 0.071 0.000 1.272 194 F CA 0.953 58.912 58.000 -0.069 0.000 1.227 194 F CB -1.094 37.764 39.000 -0.236 0.000 2.086 194 F HN 0.414 nan 8.300 nan 0.000 0.104 195 S N 0.873 116.707 115.700 0.224 0.000 2.488 195 S HA -0.191 4.285 4.470 0.011 0.000 0.246 195 S C 1.392 176.043 174.600 0.085 0.000 0.992 195 S CA 1.620 59.884 58.200 0.107 0.000 0.963 195 S CB -0.980 62.366 63.200 0.243 0.000 0.754 195 S HN 0.577 nan 8.310 nan 0.000 0.519 196 Y N 0.868 121.076 120.300 -0.153 0.000 2.516 196 Y HA 0.302 4.858 4.550 0.011 0.000 0.291 196 Y C 1.799 177.613 175.900 -0.143 0.000 1.131 196 Y CA -0.725 57.284 58.100 -0.152 0.000 1.281 196 Y CB -0.560 37.759 38.460 -0.235 0.000 1.013 196 Y HN 0.300 nan 8.280 nan 0.000 0.554 197 I N -0.141 120.398 120.570 -0.051 0.000 2.594 197 I HA -0.043 4.134 4.170 0.011 0.000 0.237 197 I C -0.633 175.380 176.117 -0.173 0.000 1.071 197 I CA 0.213 61.450 61.300 -0.105 0.000 1.427 197 I CB -1.284 36.649 38.000 -0.112 0.000 1.218 197 I HN -0.109 nan 8.210 nan 0.000 0.444 198 P HA -0.102 nan 4.420 nan 0.000 0.221 198 P C 0.745 177.986 177.300 -0.098 0.000 1.145 198 P CA 1.456 64.456 63.100 -0.167 0.000 0.795 198 P CB -0.044 31.540 31.700 -0.194 0.000 0.775 199 N N -2.269 116.376 118.700 -0.092 0.000 2.348 199 N HA 0.121 4.867 4.740 0.011 0.000 0.183 199 N C 1.015 176.550 175.510 0.042 0.000 1.094 199 N CA 0.461 53.494 53.050 -0.029 0.000 0.885 199 N CB 0.698 39.148 38.487 -0.062 0.000 1.065 199 N HN 0.108 nan 8.380 nan 0.000 0.472 200 I N 0.218 120.776 120.570 -0.020 0.000 3.669 200 I HA 0.081 4.258 4.170 0.011 0.000 0.255 200 I C 1.884 177.921 176.117 -0.132 0.000 1.144 200 I CA 0.050 61.360 61.300 0.017 0.000 1.447 200 I CB -0.506 37.481 38.000 -0.022 0.000 1.622 200 I HN -0.184 nan 8.210 nan 0.000 0.435 201 I N 1.731 122.236 120.570 -0.107 0.000 2.090 201 I HA -0.246 3.930 4.170 0.011 0.000 0.236 201 I C 2.742 178.681 176.117 -0.297 0.000 1.064 201 I CA 1.685 62.907 61.300 -0.130 0.000 1.324 201 I CB -1.035 36.958 38.000 -0.012 0.000 1.044 201 I HN 0.141 nan 8.210 nan 0.000 0.399 202 L N 0.374 121.387 121.223 -0.350 0.000 1.970 202 L HA -0.192 4.155 4.340 0.011 0.000 0.212 202 L C 0.015 176.353 176.870 -0.886 0.000 1.071 202 L CA 2.141 56.578 54.840 -0.672 0.000 0.751 202 L CB -2.369 39.318 42.059 -0.621 0.000 0.889 202 L HN 0.155 nan 8.230 nan 0.000 0.432 203 P HA -0.215 nan 4.420 nan 0.000 0.216 203 P C 1.924 178.799 177.300 -0.709 0.000 1.150 203 P CA 1.608 64.436 63.100 -0.453 0.000 0.843 203 P CB -0.028 31.567 31.700 -0.176 0.000 0.787 204 M N -1.567 117.531 119.600 -0.836 0.000 2.086 204 M HA -0.152 4.334 4.480 0.011 0.000 0.261 204 M C 1.983 177.941 176.300 -0.569 0.000 1.067 204 M CA 1.809 56.635 55.300 -0.789 0.000 1.116 204 M CB -0.667 31.608 32.600 -0.542 0.000 1.348 204 M HN -0.079 nan 8.290 nan 0.000 0.407 205 L N -0.791 120.064 121.223 -0.614 0.000 1.976 205 L HA -0.256 4.091 4.340 0.011 0.000 0.209 205 L C 2.296 178.582 176.870 -0.973 0.000 1.071 205 L CA 1.703 56.036 54.840 -0.844 0.000 0.746 205 L CB -0.855 40.763 42.059 -0.736 0.000 0.890 205 L HN 0.287 nan 8.230 nan 0.000 0.432 206 F N 0.555 120.138 119.950 -0.612 0.000 2.063 206 F HA -0.372 4.162 4.527 0.011 0.000 0.298 206 F C 2.560 178.152 175.800 -0.347 0.000 1.105 206 F CA 1.561 59.344 58.000 -0.361 0.000 1.215 206 F CB -0.544 38.345 39.000 -0.186 0.000 0.972 206 F HN 0.190 nan 8.300 nan 0.000 0.483 207 I N -0.966 119.513 120.570 -0.152 0.000 2.361 207 I HA -0.217 3.960 4.170 0.011 0.000 0.251 207 I C 2.250 178.220 176.117 -0.246 0.000 1.133 207 I CA 1.253 62.474 61.300 -0.132 0.000 1.413 207 I CB -0.574 37.380 38.000 -0.077 0.000 1.073 207 I HN 0.173 nan 8.210 nan 0.000 0.424 208 L N 0.541 121.472 121.223 -0.487 0.000 2.093 208 L HA -0.080 4.266 4.340 0.011 0.000 0.208 208 L C 2.199 178.473 176.870 -0.994 0.000 1.085 208 L CA 1.804 56.146 54.840 -0.830 0.000 0.755 208 L CB -0.582 40.856 42.059 -1.035 0.000 0.904 208 L HN 0.091 nan 8.230 nan 0.000 0.435 209 F N 0.239 119.788 119.950 -0.668 0.000 2.060 209 F HA -0.120 4.413 4.527 0.010 0.000 0.295 209 F C 2.455 178.070 175.800 -0.309 0.000 1.120 209 F CA 1.191 58.897 58.000 -0.490 0.000 1.205 209 F CB -1.317 37.627 39.000 -0.092 0.000 0.986 209 F HN -0.015 nan 8.300 nan 0.000 0.470 210 I N 0.194 120.756 120.570 -0.014 0.000 2.181 210 I HA -0.433 3.744 4.170 0.011 0.000 0.247 210 I C 2.711 178.761 176.117 -0.112 0.000 1.081 210 I CA 1.796 63.065 61.300 -0.052 0.000 1.340 210 I CB -0.860 37.110 38.000 -0.050 0.000 1.036 210 I HN 0.263 nan 8.210 nan 0.000 0.417 211 S N 1.786 117.329 115.700 -0.261 0.000 2.372 211 S HA -0.234 4.242 4.470 0.011 0.000 0.227 211 S C 1.391 175.860 174.600 -0.217 0.000 1.044 211 S CA 2.046 60.050 58.200 -0.327 0.000 1.050 211 S CB -0.573 62.164 63.200 -0.772 0.000 0.901 211 S HN 0.665 nan 8.310 nan 0.000 0.447 212 W N 0.704 121.834 121.300 -0.282 0.000 3.067 212 W HA 0.597 5.262 4.660 0.009 0.000 0.417 212 W C 1.386 177.728 176.519 -0.295 0.000 1.029 212 W CA -0.549 56.473 57.345 -0.538 0.000 1.992 212 W CB -1.497 27.628 29.460 -0.558 0.000 1.122 212 W HN 0.079 nan 8.180 nan 0.000 0.681 213 T N 1.224 115.857 114.554 0.131 0.000 3.007 213 T HA 0.011 4.367 4.350 0.011 0.000 0.270 213 T C 1.720 176.545 174.700 0.208 0.000 1.107 213 T CA 1.759 63.922 62.100 0.106 0.000 1.118 213 T CB -0.153 68.714 68.868 -0.002 0.000 0.889 213 T HN 0.289 nan 8.240 nan 0.000 0.506 214 A N -0.533 122.324 122.820 0.062 0.000 2.310 214 A HA 0.361 4.687 4.320 0.011 0.000 0.230 214 A C 1.329 179.043 177.584 0.217 0.000 1.294 214 A CA -0.097 52.000 52.037 0.100 0.000 0.898 214 A CB -0.910 18.105 19.000 0.025 0.000 0.917 214 A HN 0.671 nan 8.150 nan 0.000 0.491 215 F N -2.130 118.010 119.950 0.317 0.000 2.530 215 F HA 0.011 4.543 4.527 0.009 0.000 0.292 215 F C 1.349 177.104 175.800 -0.076 0.000 1.109 215 F CA -0.311 57.697 58.000 0.013 0.000 1.450 215 F CB 0.168 39.014 39.000 -0.256 0.000 1.114 215 F HN 0.481 nan 8.300 nan 0.000 0.560 216 W N 1.246 122.639 121.300 0.155 0.000 3.314 216 W HA 0.262 4.927 4.660 0.008 0.000 0.419 216 W C 0.468 177.025 176.519 0.063 0.000 1.021 216 W CA 0.028 57.421 57.345 0.079 0.000 1.935 216 W CB -0.051 29.440 29.460 0.052 0.000 1.008 216 W HN -0.174 nan 8.180 nan 0.000 0.803 217 S N -0.681 115.168 115.700 0.249 0.000 2.627 217 S HA 0.538 5.014 4.470 0.011 0.000 0.283 217 S C 0.544 175.228 174.600 0.139 0.000 1.127 217 S CA -0.274 58.031 58.200 0.175 0.000 0.863 217 S CB 1.911 65.207 63.200 0.161 0.000 1.121 217 S HN -0.021 nan 8.310 nan 0.000 0.479 218 T N 0.631 115.258 114.554 0.123 0.000 2.966 218 T HA 0.162 4.519 4.350 0.011 0.000 0.254 218 T C 0.393 175.189 174.700 0.161 0.000 0.961 218 T CA 0.239 62.414 62.100 0.124 0.000 0.915 218 T CB -0.094 68.826 68.868 0.086 0.000 1.186 218 T HN 0.756 nan 8.240 nan 0.000 0.505 219 S N 2.473 118.257 115.700 0.139 0.000 2.466 219 S HA 0.161 4.637 4.470 0.011 0.000 0.286 219 S C 0.820 175.523 174.600 0.171 0.000 1.221 219 S CA -0.661 57.627 58.200 0.146 0.000 1.091 219 S CB 0.090 63.348 63.200 0.096 0.000 0.956 219 S HN 0.291 nan 8.310 nan 0.000 0.501 220 Y N 3.082 123.416 120.300 0.058 0.000 2.128 220 Y HA -0.163 4.391 4.550 0.007 0.000 0.284 220 Y C 2.362 178.245 175.900 -0.029 0.000 1.154 220 Y CA 2.229 60.305 58.100 -0.040 0.000 1.149 220 Y CB -0.313 37.979 38.460 -0.281 0.000 0.976 220 Y HN 0.735 nan 8.280 nan 0.000 0.505 221 E N 0.307 120.525 120.200 0.031 0.000 2.070 221 E HA -0.206 4.151 4.350 0.011 0.000 0.197 221 E C 2.076 178.635 176.600 -0.068 0.000 1.004 221 E CA 1.465 57.839 56.400 -0.043 0.000 0.805 221 E CB -0.527 29.188 29.700 0.026 0.000 0.744 221 E HN 0.491 nan 8.360 nan 0.000 0.451 222 A N 0.043 122.853 122.820 -0.017 0.000 2.251 222 A HA 0.033 4.359 4.320 0.011 0.000 0.209 222 A C 1.618 179.191 177.584 -0.020 0.000 1.187 222 A CA 0.371 52.402 52.037 -0.010 0.000 0.823 222 A CB -0.098 18.914 19.000 0.021 0.000 0.846 222 A HN 0.103 nan 8.150 nan 0.000 0.486 223 N N -0.346 118.325 118.700 -0.049 0.000 2.387 223 N HA -0.052 4.694 4.740 0.011 0.000 0.176 223 N C 1.902 177.343 175.510 -0.115 0.000 1.022 223 N CA 1.559 54.583 53.050 -0.044 0.000 0.883 223 N CB -0.105 38.395 38.487 0.021 0.000 1.019 223 N HN 0.391 nan 8.380 nan 0.000 0.435 224 V N -1.205 118.555 119.914 -0.257 0.000 2.283 224 V HA -0.083 4.044 4.120 0.011 0.000 0.243 224 V C 1.834 177.859 176.094 -0.115 0.000 1.039 224 V CA 1.851 64.009 62.300 -0.237 0.000 1.016 224 V CB -1.389 30.192 31.823 -0.404 0.000 0.650 224 V HN 0.085 nan 8.190 nan 0.000 0.449 225 T N 0.920 115.412 114.554 -0.103 0.000 2.896 225 T HA -0.098 4.259 4.350 0.011 0.000 0.270 225 T C 1.650 176.333 174.700 -0.029 0.000 1.104 225 T CA 1.942 64.012 62.100 -0.050 0.000 1.115 225 T CB -0.310 68.536 68.868 -0.038 0.000 0.843 225 T HN 0.344 nan 8.240 nan 0.000 0.523 226 L N 0.340 121.543 121.223 -0.035 0.000 2.208 226 L HA 0.088 4.434 4.340 0.011 0.000 0.196 226 L C 2.548 179.414 176.870 -0.007 0.000 1.130 226 L CA 1.123 55.953 54.840 -0.017 0.000 0.791 226 L CB -0.898 41.153 42.059 -0.014 0.000 0.969 226 L HN 0.112 nan 8.230 nan 0.000 0.468 227 V N -0.440 119.468 119.914 -0.010 0.000 2.392 227 V HA -0.230 3.897 4.120 0.011 0.000 0.249 227 V C 2.573 178.729 176.094 0.103 0.000 1.059 227 V CA 1.290 63.602 62.300 0.021 0.000 1.051 227 V CB -0.661 31.182 31.823 0.033 0.000 0.658 227 V HN 0.229 nan 8.190 nan 0.000 0.455 228 V N -0.353 119.598 119.914 0.061 0.000 2.323 228 V HA -0.192 3.934 4.120 0.011 0.000 0.244 228 V C 2.634 178.770 176.094 0.070 0.000 1.041 228 V CA 2.123 64.468 62.300 0.074 0.000 1.025 228 V CB -0.423 31.416 31.823 0.027 0.000 0.656 228 V HN 0.535 nan 8.190 nan 0.000 0.451 229 S N 0.541 116.267 115.700 0.043 0.000 2.368 229 S HA -0.287 4.189 4.470 0.011 0.000 0.226 229 S C 2.208 176.846 174.600 0.064 0.000 1.044 229 S CA 2.393 60.617 58.200 0.040 0.000 1.062 229 S CB -0.587 62.627 63.200 0.023 0.000 0.931 229 S HN 0.890 nan 8.310 nan 0.000 0.440 230 T N 0.828 115.441 114.554 0.098 0.000 2.788 230 T HA -0.070 4.286 4.350 0.011 0.000 0.268 230 T C 1.753 176.545 174.700 0.154 0.000 1.044 230 T CA 1.285 63.477 62.100 0.154 0.000 1.139 230 T CB -0.608 68.367 68.868 0.178 0.000 0.867 230 T HN 0.226 nan 8.240 nan 0.000 0.454 231 L N 0.860 122.168 121.223 0.142 0.000 2.012 231 L HA 0.079 4.425 4.340 0.011 0.000 0.210 231 L C 2.417 179.215 176.870 -0.121 0.000 1.073 231 L CA 1.386 56.083 54.840 -0.238 0.000 0.748 231 L CB -0.747 41.302 42.059 -0.016 0.000 0.891 231 L HN 0.323 nan 8.230 nan 0.000 0.431 232 I N -0.348 120.221 120.570 -0.002 0.000 2.068 232 I HA -0.421 3.755 4.170 0.011 0.000 0.238 232 I C 2.598 178.729 176.117 0.023 0.000 1.046 232 I CA 1.681 62.991 61.300 0.018 0.000 1.306 232 I CB -0.664 37.352 38.000 0.025 0.000 1.023 232 I HN 0.422 nan 8.210 nan 0.000 0.399 233 A N -0.346 122.504 122.820 0.050 0.000 2.009 233 A HA -0.365 3.962 4.320 0.011 0.000 0.222 233 A C 2.077 179.779 177.584 0.196 0.000 1.175 233 A CA 2.579 54.686 52.037 0.117 0.000 0.651 233 A CB -1.195 17.887 19.000 0.137 0.000 0.815 233 A HN 0.690 nan 8.150 nan 0.000 0.459 234 H N -0.751 118.274 119.070 -0.075 0.000 2.403 234 H HA 0.092 4.654 4.556 0.011 0.000 0.298 234 H C 1.710 176.961 175.328 -0.129 0.000 1.059 234 H CA 1.525 57.457 56.048 -0.193 0.000 1.363 234 H CB -0.187 29.190 29.762 -0.641 0.000 1.410 234 H HN 0.446 nan 8.280 nan 0.000 0.528 235 I N 0.444 120.971 120.570 -0.072 0.000 2.163 235 I HA -0.276 3.900 4.170 0.011 0.000 0.243 235 I C 2.692 178.777 176.117 -0.054 0.000 1.085 235 I CA 1.132 62.430 61.300 -0.002 0.000 1.347 235 I CB -0.547 37.497 38.000 0.073 0.000 1.044 235 I HN 0.416 nan 8.210 nan 0.000 0.408 236 A N 0.355 123.144 122.820 -0.052 0.000 2.042 236 A HA -0.232 4.095 4.320 0.011 0.000 0.222 236 A C 2.037 179.451 177.584 -0.282 0.000 1.167 236 A CA 1.861 53.809 52.037 -0.148 0.000 0.649 236 A CB -0.883 18.024 19.000 -0.155 0.000 0.809 236 A HN 0.410 nan 8.150 nan 0.000 0.457 237 F N -1.026 118.790 119.950 -0.223 0.000 2.374 237 F HA 0.058 4.591 4.527 0.010 0.000 0.291 237 F C 2.093 177.736 175.800 -0.262 0.000 1.084 237 F CA 0.976 58.826 58.000 -0.250 0.000 1.413 237 F CB -0.477 38.343 39.000 -0.300 0.000 1.099 237 F HN 0.318 nan 8.300 nan 0.000 0.534 238 N N 0.932 119.530 118.700 -0.171 0.000 2.104 238 N HA -0.187 4.560 4.740 0.011 0.000 0.190 238 N C 1.806 177.289 175.510 -0.045 0.000 1.024 238 N CA 1.443 54.429 53.050 -0.107 0.000 0.853 238 N CB -0.235 38.239 38.487 -0.021 0.000 1.008 238 N HN 0.240 nan 8.380 nan 0.000 0.424 239 I N -0.308 120.224 120.570 -0.063 0.000 2.286 239 I HA -0.176 4.000 4.170 0.011 0.000 0.245 239 I C 2.032 178.092 176.117 -0.096 0.000 1.104 239 I CA 0.404 61.664 61.300 -0.067 0.000 1.397 239 I CB -0.123 37.838 38.000 -0.066 0.000 1.072 239 I HN 0.268 nan 8.210 nan 0.000 0.417 240 L N 0.116 121.256 121.223 -0.139 0.000 2.042 240 L HA -0.214 4.133 4.340 0.011 0.000 0.210 240 L C 2.302 179.108 176.870 -0.107 0.000 1.076 240 L CA 1.769 56.515 54.840 -0.157 0.000 0.749 240 L CB -0.315 41.590 42.059 -0.257 0.000 0.893 240 L HN -0.023 nan 8.230 nan 0.000 0.432 241 V N -0.617 119.256 119.914 -0.069 0.000 2.488 241 V HA -0.215 3.912 4.120 0.011 0.000 0.246 241 V C 2.468 178.525 176.094 -0.061 0.000 1.046 241 V CA 1.760 64.047 62.300 -0.022 0.000 1.053 241 V CB -0.293 31.556 31.823 0.044 0.000 0.679 241 V HN 0.585 nan 8.190 nan 0.000 0.458 242 E N -0.807 119.352 120.200 -0.069 0.000 2.347 242 E HA -0.178 4.179 4.350 0.011 0.000 0.196 242 E C 2.111 178.639 176.600 -0.119 0.000 1.008 242 E CA 1.299 57.643 56.400 -0.094 0.000 0.852 242 E CB 0.106 29.771 29.700 -0.059 0.000 0.783 242 E HN 0.518 nan 8.360 nan 0.000 0.505 243 T N 0.434 114.926 114.554 -0.103 0.000 2.894 243 T HA 0.023 4.380 4.350 0.011 0.000 0.258 243 T C 1.087 175.723 174.700 -0.107 0.000 1.043 243 T CA 0.427 62.468 62.100 -0.097 0.000 1.141 243 T CB -0.009 68.810 68.868 -0.083 0.000 0.873 243 T HN 0.125 nan 8.240 nan 0.000 0.449 244 N N 1.742 120.376 118.700 -0.109 0.000 2.623 244 N HA 0.242 4.989 4.740 0.011 0.000 0.263 244 N C -1.171 174.214 175.510 -0.208 0.000 1.218 244 N CA 0.134 53.124 53.050 -0.099 0.000 0.949 244 N CB 0.279 38.744 38.487 -0.037 0.000 1.270 244 N HN 0.191 nan 8.380 nan 0.000 0.507 245 L N 0.765 121.813 121.223 -0.291 0.000 2.735 245 L HA 0.316 4.663 4.340 0.011 0.000 0.258 245 L C -2.446 174.169 176.870 -0.425 0.000 0.920 245 L CA -1.266 53.252 54.840 -0.536 0.000 0.958 245 L CB 2.342 44.008 42.059 -0.654 0.000 1.499 245 L HN -0.028 nan 8.230 nan 0.000 0.441 246 P HA 0.250 nan 4.420 nan 0.000 0.277 246 P C -0.989 176.171 177.300 -0.233 0.000 1.271 246 P CA -0.541 62.405 63.100 -0.258 0.000 0.795 246 P CB 0.621 32.237 31.700 -0.140 0.000 1.101 247 K N 1.014 121.334 120.400 -0.134 0.000 2.278 247 K HA 0.130 4.456 4.320 0.011 0.000 0.237 247 K C 0.367 176.894 176.600 -0.121 0.000 1.229 247 K CA 0.143 56.356 56.287 -0.122 0.000 1.155 247 K CB -1.448 31.008 32.500 -0.074 0.000 1.590 247 K HN 0.528 nan 8.250 nan 0.000 0.290 248 T N -0.517 113.900 114.554 -0.229 0.000 2.934 248 T HA 0.084 4.440 4.350 0.011 0.000 0.306 248 T C -1.021 173.531 174.700 -0.246 0.000 1.042 248 T CA -0.925 60.955 62.100 -0.367 0.000 1.145 248 T CB 0.706 68.976 68.868 -0.996 0.000 0.982 248 T HN 0.229 nan 8.240 nan 0.000 0.544 249 P HA 0.136 nan 4.420 nan 0.000 0.249 249 P C -0.210 177.160 177.300 0.117 0.000 1.229 249 P CA 0.209 63.346 63.100 0.062 0.000 0.788 249 P CB -0.181 31.610 31.700 0.151 0.000 1.072 250 Y N -1.821 118.508 120.300 0.048 0.000 2.730 250 Y HA 0.780 5.337 4.550 0.011 0.000 0.325 250 Y C -0.033 175.908 175.900 0.069 0.000 1.132 250 Y CA -2.411 55.724 58.100 0.057 0.000 1.206 250 Y CB 0.037 38.532 38.460 0.058 0.000 1.390 250 Y HN -0.352 nan 8.280 nan 0.000 0.555 251 M N 2.181 121.917 119.600 0.227 0.000 2.205 251 M HA 0.419 4.906 4.480 0.011 0.000 0.344 251 M C -0.775 175.674 176.300 0.249 0.000 1.085 251 M CA -0.299 55.099 55.300 0.164 0.000 1.001 251 M CB 1.200 33.941 32.600 0.236 0.000 1.626 251 M HN 0.849 nan 8.290 nan 0.000 0.442 252 T N 3.082 117.729 114.554 0.154 0.000 2.795 252 T HA 0.023 4.379 4.350 0.011 0.000 0.314 252 T C 0.583 175.577 174.700 0.490 0.000 1.069 252 T CA -0.108 62.154 62.100 0.270 0.000 1.071 252 T CB 0.266 69.261 68.868 0.212 0.000 0.988 252 T HN 0.704 nan 8.240 nan 0.000 0.543 253 Y N 1.740 122.309 120.300 0.449 0.000 2.130 253 Y HA -0.098 4.459 4.550 0.011 0.000 0.287 253 Y C 2.711 178.935 175.900 0.539 0.000 1.124 253 Y CA 2.120 60.700 58.100 0.801 0.000 1.118 253 Y CB -1.184 37.739 38.460 0.771 0.000 0.994 253 Y HN 0.743 nan 8.280 nan 0.000 0.497 254 T N -1.019 113.758 114.554 0.372 0.000 2.977 254 T HA -0.066 4.290 4.350 0.011 0.000 0.271 254 T C 2.003 176.799 174.700 0.160 0.000 1.105 254 T CA 0.982 63.193 62.100 0.184 0.000 1.116 254 T CB -0.921 68.159 68.868 0.353 0.000 0.878 254 T HN 0.522 nan 8.240 nan 0.000 0.509 255 G N 0.891 109.821 108.800 0.217 0.000 2.464 255 G HA2 0.211 4.178 3.960 0.011 0.000 0.217 255 G HA3 0.211 4.178 3.960 0.011 0.000 0.217 255 G C 1.664 176.675 174.900 0.185 0.000 1.138 255 G CA 0.523 45.727 45.100 0.174 0.000 0.793 255 G HN 0.603 nan 8.290 nan 0.000 0.539 256 A N 1.754 124.678 122.820 0.173 0.000 1.825 256 A HA 0.046 4.372 4.320 0.011 0.000 0.214 256 A C 2.416 180.052 177.584 0.086 0.000 1.206 256 A CA 1.523 53.630 52.037 0.117 0.000 0.609 256 A CB -0.677 18.337 19.000 0.024 0.000 0.851 256 A HN 0.662 nan 8.150 nan 0.000 0.445 257 I N -1.825 118.686 120.570 -0.098 0.000 2.264 257 I HA -0.205 3.971 4.170 0.011 0.000 0.248 257 I C 2.238 178.374 176.117 0.030 0.000 1.111 257 I CA 2.046 63.273 61.300 -0.121 0.000 1.382 257 I CB -0.313 37.521 38.000 -0.277 0.000 1.060 257 I HN 0.349 nan 8.210 nan 0.000 0.418 258 I N 0.166 120.791 120.570 0.091 0.000 2.454 258 I HA -0.280 3.896 4.170 0.011 0.000 0.254 258 I C 2.257 178.557 176.117 0.305 0.000 1.156 258 I CA 1.585 62.983 61.300 0.164 0.000 1.433 258 I CB -0.050 38.020 38.000 0.116 0.000 1.082 258 I HN 0.431 nan 8.210 nan 0.000 0.432 259 F N 0.158 120.219 119.950 0.186 0.000 2.374 259 F HA -0.046 4.488 4.527 0.012 0.000 0.291 259 F C 2.219 178.152 175.800 0.221 0.000 1.084 259 F CA 0.654 58.834 58.000 0.301 0.000 1.413 259 F CB -0.104 39.017 39.000 0.203 0.000 1.099 259 F HN -0.089 nan 8.300 nan 0.000 0.534 260 M N 0.406 120.166 119.600 0.267 0.000 2.202 260 M HA -0.176 4.310 4.480 0.011 0.000 0.262 260 M C 1.720 178.017 176.300 -0.004 0.000 1.063 260 M CA 1.595 56.958 55.300 0.105 0.000 1.097 260 M CB -0.389 32.222 32.600 0.018 0.000 1.382 260 M HN 0.204 nan 8.290 nan 0.000 0.413 261 I N 0.220 120.769 120.570 -0.035 0.000 2.226 261 I HA -0.287 3.890 4.170 0.011 0.000 0.245 261 I C 2.142 178.191 176.117 -0.114 0.000 1.100 261 I CA 1.496 62.720 61.300 -0.126 0.000 1.374 261 I CB -1.946 35.881 38.000 -0.288 0.000 1.057 261 I HN 0.284 nan 8.210 nan 0.000 0.413 262 Y N 0.462 120.640 120.300 -0.204 0.000 2.298 262 Y HA -0.241 4.315 4.550 0.010 0.000 0.287 262 Y C 2.327 178.189 175.900 -0.063 0.000 1.164 262 Y CA 1.081 59.040 58.100 -0.234 0.000 1.229 262 Y CB -0.422 37.820 38.460 -0.364 0.000 0.977 262 Y HN 0.088 nan 8.280 nan 0.000 0.538 263 L N -2.101 119.199 121.223 0.128 0.000 2.068 263 L HA -0.128 4.218 4.340 0.011 0.000 0.204 263 L C 1.778 178.860 176.870 0.353 0.000 1.076 263 L CA 1.374 56.358 54.840 0.241 0.000 0.753 263 L CB -1.564 40.655 42.059 0.266 0.000 0.910 263 L HN 0.080 nan 8.230 nan 0.000 0.439 264 F N -1.952 118.022 119.950 0.039 0.000 2.722 264 F HA -0.135 4.399 4.527 0.011 0.000 0.298 264 F C 1.665 177.407 175.800 -0.097 0.000 1.175 264 F CA 0.433 58.385 58.000 -0.080 0.000 1.462 264 F CB -0.950 38.029 39.000 -0.035 0.000 1.111 264 F HN 0.101 nan 8.300 nan 0.000 0.592 265 Y N -3.462 116.916 120.300 0.130 0.000 2.444 265 Y HA 0.064 4.621 4.550 0.010 0.000 0.252 265 Y C 1.887 177.927 175.900 0.233 0.000 1.091 265 Y CA -0.138 58.025 58.100 0.105 0.000 1.276 265 Y CB -0.087 38.373 38.460 0.000 0.000 1.170 265 Y HN -0.006 nan 8.280 nan 0.000 0.517 266 F N -0.054 120.018 119.950 0.203 0.000 2.164 266 F HA -0.057 4.477 4.527 0.012 0.000 0.287 266 F C 2.353 178.248 175.800 0.159 0.000 1.086 266 F CA 1.304 59.397 58.000 0.154 0.000 1.249 266 F CB -0.812 38.251 39.000 0.106 0.000 1.059 266 F HN -0.150 nan 8.300 nan 0.000 0.490 267 V N -0.300 119.720 119.914 0.176 0.000 2.490 267 V HA -0.113 4.013 4.120 0.011 0.000 0.250 267 V C 2.357 178.687 176.094 0.395 0.000 1.061 267 V CA 1.540 63.928 62.300 0.148 0.000 1.064 267 V CB -2.054 29.825 31.823 0.092 0.000 0.670 267 V HN 0.331 nan 8.190 nan 0.000 0.461 268 A N 0.457 123.550 122.820 0.456 0.000 1.865 268 A HA -0.132 4.194 4.320 0.011 0.000 0.217 268 A C 2.417 180.206 177.584 0.343 0.000 1.191 268 A CA 2.396 54.818 52.037 0.642 0.000 0.623 268 A CB -1.068 18.169 19.000 0.395 0.000 0.826 268 A HN 0.464 nan 8.150 nan 0.000 0.444 269 V N 0.156 120.187 119.914 0.195 0.000 2.626 269 V HA -0.183 3.944 4.120 0.011 0.000 0.252 269 V C 2.367 178.487 176.094 0.043 0.000 1.067 269 V CA 1.341 63.705 62.300 0.106 0.000 1.081 269 V CB -0.528 31.349 31.823 0.090 0.000 0.686 269 V HN 0.490 nan 8.190 nan 0.000 0.468 270 I N -0.120 120.428 120.570 -0.036 0.000 2.142 270 I HA -0.159 4.017 4.170 0.011 0.000 0.240 270 I C 2.571 178.714 176.117 0.043 0.000 1.078 270 I CA 1.515 62.770 61.300 -0.076 0.000 1.343 270 I CB -1.078 36.838 38.000 -0.141 0.000 1.046 270 I HN 0.417 nan 8.210 nan 0.000 0.405 271 E N 1.178 121.443 120.200 0.108 0.000 2.013 271 E HA -0.216 4.141 4.350 0.011 0.000 0.202 271 E C 2.236 178.915 176.600 0.131 0.000 1.018 271 E CA 2.854 59.301 56.400 0.079 0.000 0.834 271 E CB -0.364 29.356 29.700 0.033 0.000 0.770 271 E HN 0.318 nan 8.360 nan 0.000 0.459 272 V N -0.409 119.634 119.914 0.216 0.000 2.439 272 V HA -0.249 3.877 4.120 0.011 0.000 0.253 272 V C 2.348 178.629 176.094 0.313 0.000 1.074 272 V CA 2.522 64.973 62.300 0.251 0.000 1.076 272 V CB -1.496 30.458 31.823 0.218 0.000 0.664 272 V HN 0.142 nan 8.190 nan 0.000 0.461 273 T N -0.398 114.314 114.554 0.263 0.000 2.857 273 T HA -0.027 4.329 4.350 0.011 0.000 0.266 273 T C 1.910 176.688 174.700 0.130 0.000 1.048 273 T CA 1.638 63.892 62.100 0.258 0.000 1.139 273 T CB 0.022 68.992 68.868 0.170 0.000 0.874 273 T HN 0.344 nan 8.240 nan 0.000 0.455 274 V N 1.586 121.562 119.914 0.103 0.000 2.788 274 V HA -0.015 4.111 4.120 0.011 0.000 0.251 274 V C 2.411 178.549 176.094 0.074 0.000 1.068 274 V CA 1.111 63.460 62.300 0.083 0.000 1.090 274 V CB -0.344 31.503 31.823 0.040 0.000 0.710 274 V HN 0.479 nan 8.190 nan 0.000 0.467 275 Q N -0.966 118.881 119.800 0.077 0.000 2.615 275 Q HA -0.243 4.103 4.340 0.011 0.000 0.220 275 Q C 1.489 177.543 176.000 0.091 0.000 0.981 275 Q CA 1.740 57.579 55.803 0.059 0.000 0.939 275 Q CB -0.019 28.752 28.738 0.055 0.000 0.982 275 Q HN 0.880 nan 8.270 nan 0.000 0.550 276 H N -1.989 117.052 119.070 -0.049 0.000 2.089 276 H HA 0.023 4.583 4.556 0.007 0.000 0.206 276 H C 0.266 175.542 175.328 -0.087 0.000 0.872 276 H CA -0.058 55.918 56.048 -0.121 0.000 0.979 276 H CB -0.093 29.476 29.762 -0.321 0.000 1.266 276 H HN 0.224 nan 8.280 nan 0.000 0.389 277 Y N 0.732 121.007 120.300 -0.042 0.000 2.618 277 Y HA 0.106 4.662 4.550 0.010 0.000 0.351 277 Y C 0.550 176.399 175.900 -0.084 0.000 1.221 277 Y CA 0.569 58.624 58.100 -0.076 0.000 1.248 277 Y CB -0.062 38.378 38.460 -0.034 0.000 1.119 277 Y HN 0.348 nan 8.280 nan 0.000 0.483 278 L N -1.033 120.109 121.223 -0.135 0.000 3.679 278 L HA 0.222 4.568 4.340 0.011 0.000 0.342 278 L C 1.167 177.942 176.870 -0.158 0.000 1.170 278 L CA 0.209 54.964 54.840 -0.141 0.000 1.221 278 L CB 0.220 42.246 42.059 -0.055 0.000 1.654 278 L HN -0.077 nan 8.230 nan 0.000 0.628 279 K N -0.988 119.297 120.400 -0.193 0.000 2.373 279 K HA 0.178 4.504 4.320 0.011 0.000 0.200 279 K C 1.357 177.805 176.600 -0.252 0.000 1.054 279 K CA 0.951 57.124 56.287 -0.189 0.000 1.065 279 K CB 0.849 33.263 32.500 -0.144 0.000 0.886 279 K HN 0.254 nan 8.250 nan 0.000 0.546 280 V N -1.541 118.173 119.914 -0.333 0.000 2.795 280 V HA 0.151 4.277 4.120 0.011 0.000 0.243 280 V C 0.391 176.323 176.094 -0.270 0.000 1.069 280 V CA -0.033 62.086 62.300 -0.302 0.000 1.089 280 V CB -0.054 31.570 31.823 -0.332 0.000 0.756 280 V HN -0.013 nan 8.190 nan 0.000 0.471 281 E N 2.272 122.266 120.200 -0.343 0.000 2.406 281 E HA 0.115 4.472 4.350 0.011 0.000 0.258 281 E C 0.177 176.655 176.600 -0.204 0.000 1.043 281 E CA 0.289 56.506 56.400 -0.305 0.000 0.929 281 E CB 1.076 30.551 29.700 -0.374 0.000 0.969 281 E HN 0.375 nan 8.360 nan 0.000 0.462 282 S N 3.249 118.855 115.700 -0.157 0.000 4.053 282 S HA -0.053 4.424 4.470 0.011 0.000 0.184 282 S C 0.681 175.218 174.600 -0.105 0.000 1.324 282 S CA 0.348 58.476 58.200 -0.120 0.000 0.956 282 S CB -0.338 62.805 63.200 -0.095 0.000 1.503 282 S HN 0.380 nan 8.310 nan 0.000 0.440 283 Q N 1.190 120.922 119.800 -0.114 0.000 2.144 283 Q HA 0.229 4.576 4.340 0.011 0.000 0.305 283 Q C -2.175 173.771 176.000 -0.091 0.000 0.876 283 Q CA -1.259 54.486 55.803 -0.097 0.000 1.130 283 Q CB 0.503 29.180 28.738 -0.103 0.000 1.267 283 Q HN 0.262 nan 8.270 nan 0.000 0.433 284 P HA -0.121 nan 4.420 nan 0.000 0.229 284 P C 0.884 178.141 177.300 -0.072 0.000 1.150 284 P CA 1.137 64.190 63.100 -0.079 0.000 0.765 284 P CB 0.120 31.778 31.700 -0.070 0.000 0.783 285 A N 0.183 122.962 122.820 -0.069 0.000 1.869 285 A HA -0.295 4.031 4.320 0.011 0.000 0.218 285 A C 2.398 179.938 177.584 -0.073 0.000 1.203 285 A CA 2.291 54.289 52.037 -0.066 0.000 0.638 285 A CB -1.094 17.869 19.000 -0.061 0.000 0.831 285 A HN 0.053 nan 8.150 nan 0.000 0.450 286 R N -0.740 119.715 120.500 -0.076 0.000 2.057 286 R HA 0.121 4.467 4.340 0.011 0.000 0.229 286 R C 2.404 178.650 176.300 -0.090 0.000 1.136 286 R CA 1.631 57.683 56.100 -0.080 0.000 0.952 286 R CB -1.020 29.237 30.300 -0.073 0.000 0.848 286 R HN 0.474 nan 8.270 nan 0.000 0.430 287 A N 0.592 123.361 122.820 -0.084 0.000 1.862 287 A HA -0.249 4.078 4.320 0.011 0.000 0.217 287 A C 2.136 179.657 177.584 -0.104 0.000 1.251 287 A CA 2.453 54.440 52.037 -0.083 0.000 0.673 287 A CB -1.540 17.419 19.000 -0.068 0.000 0.843 287 A HN 0.471 nan 8.150 nan 0.000 0.458 288 A N -1.285 121.477 122.820 -0.097 0.000 2.263 288 A HA 0.210 4.536 4.320 0.011 0.000 0.205 288 A C 2.053 179.552 177.584 -0.143 0.000 1.226 288 A CA 1.547 53.513 52.037 -0.118 0.000 0.810 288 A CB -0.660 18.285 19.000 -0.092 0.000 0.784 288 A HN 0.558 nan 8.150 nan 0.000 0.486 289 S N -0.508 115.110 115.700 -0.137 0.000 2.355 289 S HA 0.012 4.489 4.470 0.011 0.000 0.216 289 S C 1.840 176.323 174.600 -0.195 0.000 1.037 289 S CA 0.834 58.946 58.200 -0.147 0.000 0.955 289 S CB -0.323 62.806 63.200 -0.117 0.000 0.877 289 S HN 0.528 nan 8.310 nan 0.000 0.488 290 I N 1.485 121.938 120.570 -0.194 0.000 2.099 290 I HA -0.230 3.946 4.170 0.011 0.000 0.239 290 I C 2.508 178.401 176.117 -0.372 0.000 1.066 290 I CA 1.769 62.917 61.300 -0.253 0.000 1.324 290 I CB -0.801 37.075 38.000 -0.206 0.000 1.037 290 I HN 0.363 nan 8.210 nan 0.000 0.401 291 T N 0.345 114.701 114.554 -0.330 0.000 2.653 291 T HA -0.267 4.089 4.350 0.011 0.000 0.268 291 T C 2.075 176.452 174.700 -0.538 0.000 1.035 291 T CA 1.221 63.075 62.100 -0.411 0.000 1.154 291 T CB -0.372 68.362 68.868 -0.223 0.000 0.862 291 T HN 0.180 nan 8.240 nan 0.000 0.441 292 R N 1.231 121.483 120.500 -0.413 0.000 2.119 292 R HA -0.049 4.298 4.340 0.011 0.000 0.246 292 R C 2.616 178.638 176.300 -0.463 0.000 1.146 292 R CA 1.928 57.775 56.100 -0.422 0.000 0.962 292 R CB -1.127 29.005 30.300 -0.279 0.000 0.863 292 R HN 0.506 nan 8.270 nan 0.000 0.442 293 A N -0.386 122.176 122.820 -0.430 0.000 1.872 293 A HA -0.077 4.249 4.320 0.011 0.000 0.214 293 A C 2.357 179.609 177.584 -0.552 0.000 1.187 293 A CA 1.649 53.446 52.037 -0.399 0.000 0.614 293 A CB -0.566 18.244 19.000 -0.318 0.000 0.826 293 A HN 0.353 nan 8.150 nan 0.000 0.442 294 S N 0.071 115.265 115.700 -0.844 0.000 2.387 294 S HA -0.222 4.254 4.470 0.011 0.000 0.230 294 S C 1.819 175.772 174.600 -1.079 0.000 1.035 294 S CA 1.601 58.990 58.200 -1.351 0.000 1.014 294 S CB -0.418 61.342 63.200 -2.400 0.000 0.836 294 S HN 0.616 nan 8.310 nan 0.000 0.466 295 R N 0.087 120.056 120.500 -0.884 0.000 2.397 295 R HA 0.004 4.350 4.340 0.011 0.000 0.213 295 R C 1.113 177.286 176.300 -0.211 0.000 1.102 295 R CA 0.676 56.466 56.100 -0.516 0.000 1.040 295 R CB -0.186 29.527 30.300 -0.978 0.000 0.844 295 R HN 0.372 nan 8.270 nan 0.000 0.478 296 I N -1.520 118.887 120.570 -0.272 0.000 3.650 296 I HA 0.095 4.272 4.170 0.011 0.000 0.261 296 I C 2.193 178.246 176.117 -0.107 0.000 1.154 296 I CA 0.612 61.828 61.300 -0.140 0.000 1.418 296 I CB -1.259 36.669 38.000 -0.120 0.000 1.539 296 I HN 0.007 nan 8.210 nan 0.000 0.449 297 A N 1.466 124.198 122.820 -0.147 0.000 1.903 297 A HA -0.256 4.070 4.320 0.011 0.000 0.219 297 A C 2.299 179.975 177.584 0.154 0.000 1.191 297 A CA 1.875 53.898 52.037 -0.022 0.000 0.638 297 A CB -1.224 17.733 19.000 -0.072 0.000 0.823 297 A HN 0.348 nan 8.150 nan 0.000 0.451 298 F N -0.015 119.787 119.950 -0.247 0.000 1.997 298 F HA -0.147 4.387 4.527 0.011 0.000 0.296 298 F C -0.031 175.681 175.800 -0.146 0.000 1.160 298 F CA 1.489 59.319 58.000 -0.283 0.000 1.176 298 F CB -1.301 37.414 39.000 -0.475 0.000 0.964 298 F HN 0.178 nan 8.300 nan 0.000 0.484 299 P HA -0.149 nan 4.420 nan 0.000 0.217 299 P C 1.625 179.104 177.300 0.299 0.000 1.148 299 P CA 1.255 64.408 63.100 0.089 0.000 0.828 299 P CB -0.054 31.616 31.700 -0.049 0.000 0.783 300 V N -0.424 119.601 119.914 0.185 0.000 2.229 300 V HA -0.200 3.926 4.120 0.011 0.000 0.243 300 V C 2.442 178.687 176.094 0.252 0.000 1.042 300 V CA 1.842 64.250 62.300 0.181 0.000 1.000 300 V CB -1.354 30.528 31.823 0.098 0.000 0.637 300 V HN -0.071 nan 8.190 nan 0.000 0.446 301 V N -0.265 119.812 119.914 0.272 0.000 2.439 301 V HA -0.316 3.810 4.120 0.011 0.000 0.253 301 V C 2.069 178.468 176.094 0.510 0.000 1.074 301 V CA 2.507 64.997 62.300 0.316 0.000 1.076 301 V CB -0.902 31.069 31.823 0.247 0.000 0.664 301 V HN 0.544 nan 8.190 nan 0.000 0.461 302 F N 0.681 120.967 119.950 0.560 0.000 2.009 302 F HA -0.159 4.375 4.527 0.012 0.000 0.293 302 F C 2.215 178.110 175.800 0.157 0.000 1.156 302 F CA 2.062 60.270 58.000 0.347 0.000 1.168 302 F CB -0.613 38.675 39.000 0.480 0.000 0.981 302 F HN 0.083 nan 8.300 nan 0.000 0.475 303 L N -0.016 121.405 121.223 0.330 0.000 2.197 303 L HA -0.221 4.125 4.340 0.011 0.000 0.215 303 L C 2.038 178.921 176.870 0.022 0.000 1.095 303 L CA 1.409 56.328 54.840 0.131 0.000 0.764 303 L CB -0.514 41.693 42.059 0.246 0.000 0.897 303 L HN 0.426 nan 8.230 nan 0.000 0.436 304 L N -0.070 121.195 121.223 0.070 0.000 2.044 304 L HA -0.007 4.339 4.340 0.011 0.000 0.205 304 L C 2.577 179.441 176.870 -0.010 0.000 1.075 304 L CA 1.807 56.671 54.840 0.040 0.000 0.747 304 L CB -0.571 41.537 42.059 0.081 0.000 0.903 304 L HN 0.272 nan 8.230 nan 0.000 0.435 305 A N -1.279 121.529 122.820 -0.021 0.000 2.168 305 A HA -0.119 4.207 4.320 0.011 0.000 0.215 305 A C 1.908 179.383 177.584 -0.181 0.000 1.152 305 A CA 1.414 53.416 52.037 -0.059 0.000 0.716 305 A CB -0.679 18.327 19.000 0.009 0.000 0.794 305 A HN 0.535 nan 8.150 nan 0.000 0.465 306 N N -0.565 117.965 118.700 -0.283 0.000 2.333 306 N HA 0.106 4.852 4.740 0.011 0.000 0.178 306 N C 1.373 176.805 175.510 -0.129 0.000 1.018 306 N CA 0.718 53.586 53.050 -0.304 0.000 0.882 306 N CB -0.160 38.055 38.487 -0.453 0.000 0.984 306 N HN 0.475 nan 8.380 nan 0.000 0.434 307 I N 0.123 120.646 120.570 -0.079 0.000 2.333 307 I HA -0.148 4.029 4.170 0.011 0.000 0.246 307 I C 1.368 177.502 176.117 0.027 0.000 1.106 307 I CA 0.482 61.772 61.300 -0.018 0.000 1.411 307 I CB -0.005 37.983 38.000 -0.020 0.000 1.082 307 I HN 0.104 nan 8.210 nan 0.000 0.420 308 I N -0.023 120.544 120.570 -0.004 0.000 2.179 308 I HA -0.260 3.917 4.170 0.011 0.000 0.242 308 I C 2.432 178.585 176.117 0.061 0.000 1.088 308 I CA 1.613 62.929 61.300 0.027 0.000 1.357 308 I CB -1.183 36.817 38.000 -0.000 0.000 1.051 308 I HN 0.194 nan 8.210 nan 0.000 0.409 309 L N 1.000 122.206 121.223 -0.027 0.000 1.988 309 L HA -0.065 4.281 4.340 0.011 0.000 0.207 309 L C 2.643 179.502 176.870 -0.018 0.000 1.071 309 L CA 2.196 56.977 54.840 -0.098 0.000 0.744 309 L CB -1.069 40.880 42.059 -0.182 0.000 0.893 309 L HN 0.212 nan 8.230 nan 0.000 0.433 310 A N -0.933 121.924 122.820 0.061 0.000 1.892 310 A HA -0.339 3.987 4.320 0.011 0.000 0.218 310 A C 2.337 179.959 177.584 0.065 0.000 1.188 310 A CA 2.251 54.328 52.037 0.066 0.000 0.631 310 A CB -1.344 17.598 19.000 -0.097 0.000 0.822 310 A HN 0.545 nan 8.150 nan 0.000 0.447 311 F N 0.011 119.957 119.950 -0.008 0.000 2.126 311 F HA -0.164 4.369 4.527 0.011 0.000 0.299 311 F C 1.777 177.667 175.800 0.149 0.000 1.096 311 F CA 1.792 59.827 58.000 0.058 0.000 1.255 311 F CB -0.292 38.727 39.000 0.031 0.000 0.997 311 F HN 0.187 nan 8.300 nan 0.000 0.479 312 L N -0.616 120.700 121.223 0.155 0.000 2.187 312 L HA -0.203 4.143 4.340 0.011 0.000 0.213 312 L C 1.746 178.770 176.870 0.258 0.000 1.100 312 L CA 1.670 56.568 54.840 0.096 0.000 0.765 312 L CB -0.954 41.122 42.059 0.029 0.000 0.904 312 L HN 0.147 nan 8.230 nan 0.000 0.437 313 F N -2.275 117.786 119.950 0.186 0.000 2.289 313 F HA 0.074 4.608 4.527 0.011 0.000 0.280 313 F C 2.144 178.084 175.800 0.234 0.000 1.045 313 F CA 0.544 58.714 58.000 0.282 0.000 1.236 313 F CB -1.168 38.126 39.000 0.490 0.000 1.116 313 F HN -0.075 nan 8.300 nan 0.000 0.550 314 F N 0.430 120.397 119.950 0.029 0.000 2.118 314 F HA 0.133 4.667 4.527 0.011 0.000 0.293 314 F C 2.705 178.408 175.800 -0.161 0.000 1.102 314 F CA 0.991 58.925 58.000 -0.111 0.000 1.247 314 F CB -1.734 37.154 39.000 -0.187 0.000 1.017 314 F HN -0.015 nan 8.300 nan 0.000 0.475 315 G N -1.334 107.428 108.800 -0.064 0.000 2.498 315 G HA2 -0.166 3.800 3.960 0.011 0.000 0.219 315 G HA3 -0.166 3.800 3.960 0.011 0.000 0.219 315 G C 0.344 175.024 174.900 -0.366 0.000 1.119 315 G CA 0.423 45.344 45.100 -0.299 0.000 0.766 315 G HN 0.233 nan 8.290 nan 0.000 0.552 316 F N 0.000 119.670 119.950 -0.466 0.000 2.286 316 F HA 0.000 4.533 4.527 0.011 0.000 0.279 316 F CA 0.000 57.837 58.000 -0.272 0.000 1.383 316 F CB 0.000 38.845 39.000 -0.259 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574