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 2xqa_1_C 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 0.000 177.183 177.300 -0.196 0.000 1.155 7 P CA 0.000 63.123 63.100 0.038 0.000 0.800 7 P CB 0.000 31.741 31.700 0.069 0.000 0.726 8 P HA 0.294 nan 4.420 nan 0.000 0.277 8 P C -2.467 174.322 177.300 -0.852 0.000 1.240 8 P CA -1.713 60.514 63.100 -1.455 0.000 0.798 8 P CB -0.120 30.973 31.700 -1.012 0.000 0.979 9 P HA 0.220 nan 4.420 nan 0.000 0.276 9 P C 0.065 177.194 177.300 -0.286 0.000 1.253 9 P CA -0.039 62.822 63.100 -0.398 0.000 0.766 9 P CB 0.254 31.808 31.700 -0.245 0.000 0.845 10 I N 2.655 123.115 120.570 -0.184 0.000 2.577 10 I HA 0.092 4.269 4.170 0.011 0.000 0.299 10 I C 1.335 177.394 176.117 -0.097 0.000 1.157 10 I CA -0.113 61.107 61.300 -0.133 0.000 1.418 10 I CB -0.461 37.482 38.000 -0.095 0.000 1.467 10 I HN 0.350 nan 8.210 nan 0.000 0.624 11 A N 5.357 128.116 122.820 -0.101 0.000 2.301 11 A HA 0.370 4.697 4.320 0.011 0.000 0.287 11 A C 0.673 178.228 177.584 -0.050 0.000 1.274 11 A CA -0.348 51.650 52.037 -0.065 0.000 0.865 11 A CB 0.400 19.361 19.000 -0.065 0.000 1.324 11 A HN 0.675 nan 8.150 nan 0.000 0.508 12 D N -1.440 118.939 120.400 -0.035 0.000 2.498 12 D HA 0.226 4.872 4.640 0.011 0.000 0.223 12 D C -0.131 176.154 176.300 -0.026 0.000 1.125 12 D CA 0.265 54.248 54.000 -0.029 0.000 0.835 12 D CB 0.765 41.553 40.800 -0.021 0.000 1.086 12 D HN 0.412 nan 8.370 nan 0.000 0.510 13 E N -0.014 120.171 120.200 -0.025 0.000 2.456 13 E HA 0.364 4.720 4.350 0.011 0.000 0.278 13 E C -2.690 173.896 176.600 -0.023 0.000 1.034 13 E CA -1.933 54.454 56.400 -0.022 0.000 0.846 13 E CB 0.907 30.599 29.700 -0.014 0.000 1.460 13 E HN -0.306 nan 8.360 nan 0.000 0.463 14 P HA -0.029 nan 4.420 nan 0.000 0.253 14 P C -0.243 177.055 177.300 -0.003 0.000 1.170 14 P CA 0.121 63.212 63.100 -0.015 0.000 0.806 14 P CB -0.192 31.502 31.700 -0.011 0.000 0.775 15 L N 4.861 126.080 121.223 -0.007 0.000 2.562 15 L HA 0.095 4.442 4.340 0.011 0.000 0.271 15 L C 0.110 177.011 176.870 0.052 0.000 1.167 15 L CA 0.829 55.684 54.840 0.024 0.000 0.917 15 L CB -0.254 41.807 42.059 0.003 0.000 1.187 15 L HN 0.221 nan 8.230 nan 0.000 0.482 16 T N 4.789 119.387 114.554 0.073 0.000 2.884 16 T HA 0.379 4.736 4.350 0.011 0.000 0.298 16 T C -0.219 174.563 174.700 0.137 0.000 0.998 16 T CA -0.289 61.861 62.100 0.082 0.000 1.124 16 T CB 0.880 69.791 68.868 0.072 0.000 0.931 16 T HN 0.432 nan 8.240 nan 0.000 0.531 17 V N 5.136 125.120 119.914 0.117 0.000 2.409 17 V HA 0.327 4.454 4.120 0.011 0.000 0.291 17 V C 0.083 176.267 176.094 0.149 0.000 1.020 17 V CA -1.088 61.307 62.300 0.158 0.000 0.848 17 V CB 1.479 33.342 31.823 0.066 0.000 0.990 17 V HN 0.789 nan 8.190 nan 0.000 0.430 18 N N 3.465 122.280 118.700 0.192 0.000 2.414 18 N HA 0.352 5.099 4.740 0.011 0.000 0.256 18 N C 0.225 175.841 175.510 0.176 0.000 1.029 18 N CA -0.139 53.006 53.050 0.158 0.000 0.948 18 N CB 2.094 40.664 38.487 0.138 0.000 1.102 18 N HN 0.837 nan 8.380 nan 0.000 0.496 19 T N -1.141 113.515 114.554 0.171 0.000 2.910 19 T HA 0.830 5.187 4.350 0.011 0.000 0.279 19 T C 0.454 175.299 174.700 0.241 0.000 0.989 19 T CA -0.934 61.288 62.100 0.203 0.000 0.968 19 T CB 1.947 70.945 68.868 0.218 0.000 1.135 19 T HN 0.468 nan 8.240 nan 0.000 0.562 20 G N 0.285 109.225 108.800 0.234 0.000 2.093 20 G HA2 0.443 4.410 3.960 0.011 0.000 0.298 20 G HA3 0.443 4.410 3.960 0.011 0.000 0.298 20 G C -1.380 173.625 174.900 0.175 0.000 1.713 20 G CA -0.955 44.286 45.100 0.235 0.000 0.907 20 G HN 0.857 nan 8.290 nan 0.000 0.702 21 I N 2.027 122.658 120.570 0.102 0.000 2.378 21 I HA 0.331 4.508 4.170 0.011 0.000 0.291 21 I C -0.866 175.525 176.117 0.458 0.000 0.992 21 I CA -1.010 60.438 61.300 0.246 0.000 1.154 21 I CB 2.035 40.086 38.000 0.085 0.000 1.315 21 I HN 0.572 nan 8.210 nan 0.000 0.448 22 Y N 7.534 128.038 120.300 0.341 0.000 2.717 22 Y HA 0.446 5.003 4.550 0.011 0.000 0.329 22 Y C -0.130 175.815 175.900 0.075 0.000 1.017 22 Y CA -0.698 57.564 58.100 0.269 0.000 1.275 22 Y CB 0.483 39.144 38.460 0.336 0.000 1.109 22 Y HN 0.399 nan 8.280 nan 0.000 0.511 23 L N 6.894 128.006 121.223 -0.186 0.000 2.667 23 L HA -0.148 4.198 4.340 0.011 0.000 0.278 23 L C 0.846 177.516 176.870 -0.334 0.000 1.217 23 L CA 0.872 55.515 54.840 -0.328 0.000 0.935 23 L CB 0.230 42.005 42.059 -0.474 0.000 1.193 23 L HN 0.758 nan 8.230 nan 0.000 0.493 24 I N 0.725 121.160 120.570 -0.225 0.000 3.039 24 I HA 0.121 4.298 4.170 0.011 0.000 0.270 24 I C 0.702 176.753 176.117 -0.109 0.000 1.150 24 I CA 0.555 61.761 61.300 -0.158 0.000 1.448 24 I CB 0.301 38.162 38.000 -0.231 0.000 1.197 24 I HN 0.556 nan 8.210 nan 0.000 0.450 25 E N -0.145 120.005 120.200 -0.084 0.000 2.340 25 E HA 0.445 4.801 4.350 0.011 0.000 0.273 25 E C -1.710 174.957 176.600 0.112 0.000 0.891 25 E CA -0.409 56.023 56.400 0.054 0.000 0.757 25 E CB 2.920 32.675 29.700 0.091 0.000 1.231 25 E HN -0.033 nan 8.360 nan 0.000 0.439 26 C N 2.396 121.821 119.300 0.208 0.000 2.626 26 C HA 0.869 5.336 4.460 0.011 0.000 0.310 26 C C -1.274 173.897 174.990 0.303 0.000 1.191 26 C CA -0.469 58.625 59.018 0.128 0.000 1.517 26 C CB 0.116 27.857 27.740 0.001 0.000 2.102 26 C HN 0.798 nan 8.230 nan 0.000 0.479 27 Y N -1.067 119.233 120.300 -0.001 0.000 2.960 27 Y HA 0.475 5.031 4.550 0.011 0.000 0.361 27 Y C 0.325 176.215 175.900 -0.016 0.000 1.318 27 Y CA -0.634 57.431 58.100 -0.058 0.000 1.103 27 Y CB -0.125 38.282 38.460 -0.089 0.000 1.650 27 Y HN 0.440 nan 8.280 nan 0.000 0.436 28 S N 0.698 116.489 115.700 0.151 0.000 3.348 28 S HA -0.241 4.235 4.470 0.011 0.000 0.366 28 S C -0.252 174.375 174.600 0.046 0.000 0.953 28 S CA 0.891 59.147 58.200 0.094 0.000 1.255 28 S CB -1.266 62.022 63.200 0.146 0.000 0.906 28 S HN 0.681 nan 8.310 nan 0.000 0.495 29 L N 1.922 123.173 121.223 0.046 0.000 2.565 29 L HA 0.117 4.464 4.340 0.011 0.000 0.275 29 L C 0.257 177.206 176.870 0.132 0.000 1.137 29 L CA 0.115 54.982 54.840 0.045 0.000 0.915 29 L CB 0.360 42.331 42.059 -0.146 0.000 1.232 29 L HN 0.108 nan 8.230 nan 0.000 0.473 30 D N 3.657 124.135 120.400 0.132 0.000 2.456 30 D HA 0.085 4.732 4.640 0.011 0.000 0.219 30 D C 0.647 177.075 176.300 0.213 0.000 1.126 30 D CA -0.274 53.817 54.000 0.152 0.000 0.890 30 D CB 1.164 42.027 40.800 0.105 0.000 1.025 30 D HN 0.604 nan 8.370 nan 0.000 0.511 31 D N 2.171 122.750 120.400 0.298 0.000 2.104 31 D HA -0.178 4.469 4.640 0.011 0.000 0.194 31 D C 1.816 178.311 176.300 0.324 0.000 0.994 31 D CA 1.075 55.349 54.000 0.456 0.000 0.830 31 D CB 0.403 41.515 40.800 0.519 0.000 0.959 31 D HN 0.277 nan 8.370 nan 0.000 0.452 32 K N 0.279 120.771 120.400 0.153 0.000 2.044 32 K HA -0.093 4.234 4.320 0.011 0.000 0.210 32 K C 2.063 178.729 176.600 0.110 0.000 1.049 32 K CA 1.306 57.636 56.287 0.070 0.000 0.927 32 K CB -0.354 32.165 32.500 0.032 0.000 0.713 32 K HN 0.162 nan 8.250 nan 0.000 0.443 33 A N 0.616 123.508 122.820 0.121 0.000 2.016 33 A HA -0.069 4.258 4.320 0.011 0.000 0.217 33 A C 0.176 177.839 177.584 0.131 0.000 1.162 33 A CA 0.594 52.693 52.037 0.103 0.000 0.662 33 A CB 0.005 19.052 19.000 0.078 0.000 0.812 33 A HN 0.445 nan 8.150 nan 0.000 0.450 34 E N 0.078 120.389 120.200 0.184 0.000 2.340 34 E HA -0.155 4.202 4.350 0.011 0.000 0.240 34 E C -0.003 176.683 176.600 0.144 0.000 1.154 34 E CA 0.796 57.308 56.400 0.186 0.000 0.717 34 E CB -2.534 27.280 29.700 0.189 0.000 1.250 34 E HN 0.846 nan 8.360 nan 0.000 0.386 35 T N -2.089 112.548 114.554 0.139 0.000 2.841 35 T HA 0.823 5.179 4.350 0.011 0.000 0.296 35 T C -0.642 174.170 174.700 0.187 0.000 1.166 35 T CA -0.819 61.354 62.100 0.121 0.000 1.007 35 T CB 2.327 71.210 68.868 0.026 0.000 1.253 35 T HN 0.356 nan 8.240 nan 0.000 0.511 36 F N -1.338 118.535 119.950 -0.128 0.000 2.668 36 F HA 0.843 5.377 4.527 0.011 0.000 0.309 36 F C -1.510 174.123 175.800 -0.278 0.000 1.117 36 F CA -1.411 56.463 58.000 -0.210 0.000 0.951 36 F CB 1.326 40.166 39.000 -0.267 0.000 1.323 36 F HN 0.691 nan 8.300 nan 0.000 0.451 37 K N 1.885 121.971 120.400 -0.524 0.000 2.159 37 K HA 0.727 5.053 4.320 0.011 0.000 0.266 37 K C -1.488 174.536 176.600 -0.959 0.000 0.975 37 K CA -1.128 54.683 56.287 -0.794 0.000 0.865 37 K CB 2.396 34.443 32.500 -0.755 0.000 1.087 37 K HN 0.655 nan 8.250 nan 0.000 0.446 38 V N 2.603 122.117 119.914 -0.667 0.000 2.709 38 V HA 0.447 4.574 4.120 0.011 0.000 0.308 38 V C -1.667 174.222 176.094 -0.342 0.000 1.062 38 V CA -0.664 61.385 62.300 -0.418 0.000 0.901 38 V CB 1.983 33.657 31.823 -0.249 0.000 1.003 38 V HN 0.842 nan 8.190 nan 0.000 0.425 39 N N 4.728 123.292 118.700 -0.225 0.000 2.342 39 N HA 0.896 5.643 4.740 0.011 0.000 0.293 39 N C -0.806 174.426 175.510 -0.465 0.000 1.026 39 N CA 0.354 53.199 53.050 -0.342 0.000 0.857 39 N CB 1.966 40.391 38.487 -0.104 0.000 1.256 39 N HN 1.206 nan 8.380 nan 0.000 0.484 40 A N 1.879 124.248 122.820 -0.751 0.000 2.586 40 A HA 0.533 4.860 4.320 0.011 0.000 0.291 40 A C -1.661 175.769 177.584 -0.256 0.000 1.062 40 A CA -0.661 51.067 52.037 -0.515 0.000 0.666 40 A CB 0.376 19.145 19.000 -0.384 0.000 1.281 40 A HN 0.390 nan 8.150 nan 0.000 0.421 41 F N 0.222 120.231 119.950 0.098 0.000 2.429 41 F HA 0.562 5.096 4.527 0.011 0.000 0.348 41 F C 0.200 176.229 175.800 0.382 0.000 1.109 41 F CA -0.643 57.483 58.000 0.209 0.000 1.232 41 F CB 1.545 40.658 39.000 0.188 0.000 1.157 41 F HN 0.394 nan 8.300 nan 0.000 0.564 42 L N 3.124 124.684 121.223 0.561 0.000 2.342 42 L HA 0.472 4.818 4.340 0.011 0.000 0.276 42 L C -0.713 176.285 176.870 0.214 0.000 0.997 42 L CA -0.170 54.905 54.840 0.392 0.000 0.838 42 L CB 1.178 43.456 42.059 0.365 0.000 1.224 42 L HN 0.413 nan 8.230 nan 0.000 0.416 43 S N 6.183 121.998 115.700 0.191 0.000 2.429 43 S HA 0.766 5.242 4.470 0.011 0.000 0.302 43 S C -0.386 174.350 174.600 0.227 0.000 1.115 43 S CA -0.473 57.811 58.200 0.140 0.000 1.095 43 S CB 0.848 64.107 63.200 0.098 0.000 0.987 43 S HN 0.549 nan 8.310 nan 0.000 0.474 44 L N 2.458 123.881 121.223 0.334 0.000 2.323 44 L HA 0.832 5.179 4.340 0.011 0.000 0.265 44 L C -0.081 177.017 176.870 0.380 0.000 1.012 44 L CA -0.547 54.523 54.840 0.384 0.000 0.820 44 L CB 2.200 44.538 42.059 0.465 0.000 1.334 44 L HN 0.792 nan 8.230 nan 0.000 0.427 45 S N -0.030 115.919 115.700 0.414 0.000 2.567 45 S HA 0.782 5.258 4.470 0.011 0.000 0.270 45 S C -1.972 172.924 174.600 0.493 0.000 1.152 45 S CA -0.814 57.570 58.200 0.306 0.000 0.835 45 S CB 1.694 64.961 63.200 0.111 0.000 1.115 45 S HN 0.785 nan 8.310 nan 0.000 0.459 46 W N 0.759 122.102 121.300 0.072 0.000 3.319 46 W HA 0.573 5.240 4.660 0.011 0.000 0.300 46 W C -1.745 174.806 176.519 0.054 0.000 1.244 46 W CA -0.898 56.492 57.345 0.076 0.000 1.193 46 W CB 0.506 30.045 29.460 0.132 0.000 1.359 46 W HN 0.912 nan 8.180 nan 0.000 0.568 47 K N 2.099 122.601 120.400 0.171 0.000 2.292 47 K HA 0.229 4.555 4.320 0.011 0.000 0.290 47 K C -0.619 176.068 176.600 0.145 0.000 1.083 47 K CA -0.150 56.168 56.287 0.051 0.000 0.918 47 K CB 1.231 33.754 32.500 0.038 0.000 1.089 47 K HN 0.435 nan 8.250 nan 0.000 0.473 48 D N 4.780 125.207 120.400 0.045 0.000 2.772 48 D HA 0.077 4.724 4.640 0.011 0.000 0.273 48 D C 1.072 177.367 176.300 -0.008 0.000 1.233 48 D CA -0.689 53.377 54.000 0.111 0.000 0.984 48 D CB 0.391 41.316 40.800 0.209 0.000 1.000 48 D HN 0.672 nan 8.370 nan 0.000 0.514 49 R N 0.682 121.174 120.500 -0.013 0.000 2.244 49 R HA -0.200 4.146 4.340 0.011 0.000 0.252 49 R C 1.736 178.017 176.300 -0.033 0.000 1.177 49 R CA 0.728 56.809 56.100 -0.032 0.000 1.004 49 R CB -0.364 29.925 30.300 -0.019 0.000 0.873 49 R HN 0.169 nan 8.270 nan 0.000 0.469 50 R N 1.609 122.094 120.500 -0.026 0.000 2.200 50 R HA -0.040 4.307 4.340 0.011 0.000 0.234 50 R C 1.233 177.520 176.300 -0.021 0.000 1.127 50 R CA 1.335 57.421 56.100 -0.022 0.000 0.989 50 R CB -0.060 30.225 30.300 -0.025 0.000 0.869 50 R HN 0.483 nan 8.270 nan 0.000 0.459 51 L N -3.073 118.121 121.223 -0.048 0.000 3.186 51 L HA 0.594 4.941 4.340 0.011 0.000 0.292 51 L C -0.231 176.561 176.870 -0.129 0.000 1.303 51 L CA -0.840 53.969 54.840 -0.052 0.000 0.940 51 L CB 0.854 42.865 42.059 -0.081 0.000 1.358 51 L HN -0.165 nan 8.230 nan 0.000 0.581 52 A N 1.399 124.166 122.820 -0.090 0.000 2.406 52 A HA 0.583 4.910 4.320 0.011 0.000 0.243 52 A C -0.055 177.590 177.584 0.102 0.000 1.082 52 A CA 0.042 52.021 52.037 -0.097 0.000 0.786 52 A CB 0.195 19.185 19.000 -0.018 0.000 1.029 52 A HN 0.666 nan 8.150 nan 0.000 0.495 53 F N -0.236 119.731 119.950 0.028 0.000 2.753 53 F HA 0.339 4.872 4.527 0.011 0.000 0.379 53 F C -0.450 175.360 175.800 0.016 0.000 1.419 53 F CA -1.890 56.128 58.000 0.029 0.000 1.113 53 F CB -1.643 37.385 39.000 0.047 0.000 2.071 53 F HN 0.718 nan 8.300 nan 0.000 0.563 54 D N 1.091 121.627 120.400 0.228 0.000 2.894 54 D HA -0.231 4.416 4.640 0.011 0.000 0.216 54 D C -1.640 174.632 176.300 -0.047 0.000 1.245 54 D CA 0.661 54.703 54.000 0.069 0.000 0.728 54 D CB -0.745 40.078 40.800 0.038 0.000 0.924 54 D HN 0.357 nan 8.370 nan 0.000 0.395 55 P HA -0.359 nan 4.420 nan 0.000 0.214 55 P C 1.634 178.852 177.300 -0.137 0.000 1.164 55 P CA 1.646 64.664 63.100 -0.137 0.000 0.942 55 P CB 0.009 31.692 31.700 -0.028 0.000 0.791 56 V N 1.128 121.000 119.914 -0.071 0.000 2.255 56 V HA -0.238 3.888 4.120 0.011 0.000 0.247 56 V C 2.866 178.920 176.094 -0.066 0.000 1.051 56 V CA 2.150 64.415 62.300 -0.060 0.000 1.018 56 V CB -1.334 30.470 31.823 -0.032 0.000 0.641 56 V HN 0.042 nan 8.190 nan 0.000 0.445 57 R N 1.325 121.792 120.500 -0.054 0.000 2.154 57 R HA -0.102 4.245 4.340 0.011 0.000 0.248 57 R C 1.097 177.361 176.300 -0.061 0.000 1.155 57 R CA 1.619 57.693 56.100 -0.044 0.000 0.979 57 R CB -0.605 29.681 30.300 -0.022 0.000 0.869 57 R HN 0.737 nan 8.270 nan 0.000 0.452 58 S N -2.827 112.811 115.700 -0.104 0.000 2.625 58 S HA 0.555 5.031 4.470 0.011 0.000 0.271 58 S C 0.585 175.076 174.600 -0.181 0.000 1.161 58 S CA -0.329 57.801 58.200 -0.116 0.000 0.820 58 S CB 1.934 65.078 63.200 -0.093 0.000 1.137 58 S HN 0.338 nan 8.310 nan 0.000 0.470 59 G N 0.713 109.422 108.800 -0.153 0.000 2.648 59 G HA2 -0.137 3.830 3.960 0.011 0.000 0.357 59 G HA3 -0.137 3.830 3.960 0.011 0.000 0.357 59 G C 0.485 175.271 174.900 -0.190 0.000 1.342 59 G CA 2.375 47.372 45.100 -0.172 0.000 0.978 59 G HN 2.221 nan 8.290 nan 0.000 0.532 60 V N -3.840 115.931 119.914 -0.239 0.000 3.084 60 V HA 0.769 4.896 4.120 0.011 0.000 0.311 60 V C 1.651 177.623 176.094 -0.203 0.000 1.311 60 V CA 0.569 62.762 62.300 -0.179 0.000 1.062 60 V CB 1.067 32.826 31.823 -0.107 0.000 1.113 60 V HN 1.016 nan 8.190 nan 0.000 0.468 61 R N -0.454 119.992 120.500 -0.091 0.000 2.133 61 R HA -0.061 4.285 4.340 0.011 0.000 0.245 61 R C 0.037 176.390 176.300 0.088 0.000 1.137 61 R CA 2.494 58.584 56.100 -0.016 0.000 0.947 61 R CB -0.179 30.123 30.300 0.004 0.000 0.865 61 R HN 0.682 nan 8.270 nan 0.000 0.437 62 V N 0.269 120.243 119.914 0.101 0.000 2.808 62 V HA 0.213 4.340 4.120 0.011 0.000 0.308 62 V C -1.300 174.906 176.094 0.187 0.000 1.099 62 V CA -1.059 61.398 62.300 0.261 0.000 0.920 62 V CB 1.864 33.768 31.823 0.135 0.000 1.014 62 V HN 0.112 nan 8.190 nan 0.000 0.425 63 K N 1.935 122.545 120.400 0.350 0.000 2.213 63 K HA 0.546 4.873 4.320 0.011 0.000 0.270 63 K C -0.320 176.213 176.600 -0.112 0.000 1.002 63 K CA 0.075 56.422 56.287 0.101 0.000 0.868 63 K CB 1.471 34.108 32.500 0.228 0.000 1.093 63 K HN 0.706 nan 8.250 nan 0.000 0.454 64 T N 4.769 119.221 114.554 -0.170 0.000 2.749 64 T HA 0.294 4.651 4.350 0.011 0.000 0.295 64 T C -0.892 173.666 174.700 -0.237 0.000 0.936 64 T CA 0.121 62.145 62.100 -0.126 0.000 1.060 64 T CB -0.112 68.721 68.868 -0.058 0.000 0.904 64 T HN 0.383 nan 8.240 nan 0.000 0.500 65 Y N 1.531 121.861 120.300 0.051 0.000 2.567 65 Y HA 0.523 5.080 4.550 0.011 0.000 0.333 65 Y C 0.611 176.549 175.900 0.064 0.000 1.106 65 Y CA -1.185 56.950 58.100 0.059 0.000 1.157 65 Y CB 1.350 39.848 38.460 0.063 0.000 1.277 65 Y HN 0.477 nan 8.280 nan 0.000 0.490 66 E N 1.806 122.162 120.200 0.261 0.000 2.242 66 E HA 0.295 4.652 4.350 0.011 0.000 0.275 66 E C -1.990 174.712 176.600 0.170 0.000 1.002 66 E CA -2.219 54.284 56.400 0.173 0.000 0.841 66 E CB 1.257 31.033 29.700 0.126 0.000 1.109 66 E HN 0.215 nan 8.360 nan 0.000 0.394 67 P HA -0.224 nan 4.420 nan 0.000 0.217 67 P C 0.376 177.714 177.300 0.063 0.000 1.148 67 P CA 1.212 64.377 63.100 0.108 0.000 0.834 67 P CB 0.212 31.975 31.700 0.104 0.000 0.783 68 E N -0.159 120.081 120.200 0.068 0.000 2.110 68 E HA -0.164 4.193 4.350 0.011 0.000 0.193 68 E C 1.976 178.607 176.600 0.051 0.000 0.988 68 E CA 1.543 57.973 56.400 0.051 0.000 0.804 68 E CB -1.358 28.375 29.700 0.055 0.000 0.745 68 E HN 0.214 nan 8.360 nan 0.000 0.458 69 A N 2.370 125.232 122.820 0.069 0.000 1.828 69 A HA -0.054 4.272 4.320 0.011 0.000 0.215 69 A C 1.393 178.955 177.584 -0.037 0.000 1.203 69 A CA 0.663 52.721 52.037 0.035 0.000 0.614 69 A CB -0.512 18.552 19.000 0.105 0.000 0.844 69 A HN 0.116 nan 8.150 nan 0.000 0.445 70 I N -1.920 118.602 120.570 -0.080 0.000 2.938 70 I HA 0.017 4.193 4.170 0.011 0.000 0.285 70 I C 0.244 176.434 176.117 0.121 0.000 1.182 70 I CA -1.202 60.079 61.300 -0.033 0.000 1.388 70 I CB -0.398 37.606 38.000 0.007 0.000 1.390 70 I HN 0.606 nan 8.210 nan 0.000 0.600 71 W N 6.369 127.688 121.300 0.031 0.000 2.311 71 W HA 0.478 5.145 4.660 0.011 0.000 0.310 71 W C -0.696 175.839 176.519 0.025 0.000 1.274 71 W CA -0.352 56.998 57.345 0.009 0.000 1.215 71 W CB 0.451 29.902 29.460 -0.014 0.000 1.227 71 W HN 0.207 nan 8.180 nan 0.000 0.523 72 I N 7.831 127.826 120.570 -0.959 0.000 2.509 72 I HA 0.356 4.532 4.170 0.011 0.000 0.293 72 I C -2.203 172.895 176.117 -1.698 0.000 1.020 72 I CA -2.528 58.061 61.300 -1.185 0.000 1.088 72 I CB 1.427 39.066 38.000 -0.602 0.000 1.267 72 I HN 0.266 nan 8.210 nan 0.000 0.430 73 P HA 0.215 nan 4.420 nan 0.000 0.276 73 P C -0.756 176.147 177.300 -0.662 0.000 1.235 73 P CA -0.237 62.153 63.100 -1.184 0.000 0.772 73 P CB 0.486 31.641 31.700 -0.909 0.000 0.871 74 E N 2.820 122.759 120.200 -0.435 0.000 2.104 74 E HA 0.147 4.503 4.350 0.011 0.000 0.278 74 E C -0.217 176.276 176.600 -0.179 0.000 1.127 74 E CA -0.158 56.085 56.400 -0.262 0.000 0.897 74 E CB 0.178 29.772 29.700 -0.176 0.000 1.043 74 E HN 0.281 nan 8.360 nan 0.000 0.410 75 I N 4.839 125.319 120.570 -0.149 0.000 2.361 75 I HA 0.164 4.341 4.170 0.011 0.000 0.282 75 I C 0.196 176.305 176.117 -0.013 0.000 1.075 75 I CA -0.390 60.858 61.300 -0.087 0.000 1.205 75 I CB 0.264 38.217 38.000 -0.079 0.000 1.406 75 I HN 0.299 nan 8.210 nan 0.000 0.481 76 R N 4.599 125.095 120.500 -0.007 0.000 2.349 76 R HA 0.475 4.822 4.340 0.011 0.000 0.299 76 R C -0.768 175.586 176.300 0.090 0.000 1.027 76 R CA -0.602 55.536 56.100 0.063 0.000 0.958 76 R CB 0.971 31.285 30.300 0.023 0.000 1.047 76 R HN 0.096 nan 8.270 nan 0.000 0.468 77 F N 1.338 121.254 119.950 -0.057 0.000 2.412 77 F HA 0.041 4.574 4.527 0.011 0.000 0.348 77 F C 1.519 177.334 175.800 0.025 0.000 1.102 77 F CA -0.355 57.632 58.000 -0.022 0.000 1.196 77 F CB 1.012 39.967 39.000 -0.075 0.000 1.144 77 F HN 0.269 nan 8.300 nan 0.000 0.541 78 V N 2.521 122.560 119.914 0.209 0.000 2.239 78 V HA -0.235 3.891 4.120 0.011 0.000 0.242 78 V C 0.933 177.132 176.094 0.175 0.000 1.038 78 V CA 1.722 64.114 62.300 0.152 0.000 1.002 78 V CB -0.591 31.308 31.823 0.127 0.000 0.641 78 V HN 0.810 nan 8.190 nan 0.000 0.449 79 N N 0.773 119.637 118.700 0.273 0.000 3.245 79 N HA 0.326 5.073 4.740 0.011 0.000 0.296 79 N C -0.988 174.601 175.510 0.132 0.000 1.254 79 N CA -0.172 53.002 53.050 0.206 0.000 1.190 79 N CB 0.476 39.130 38.487 0.277 0.000 1.460 79 N HN 0.231 nan 8.380 nan 0.000 0.538 80 V N 0.742 120.712 119.914 0.094 0.000 2.735 80 V HA 0.158 4.285 4.120 0.011 0.000 0.310 80 V C 0.996 177.095 176.094 0.009 0.000 1.061 80 V CA -0.837 61.481 62.300 0.030 0.000 0.913 80 V CB 1.966 33.797 31.823 0.013 0.000 1.005 80 V HN 0.450 nan 8.190 nan 0.000 0.428 81 E N 2.397 122.587 120.200 -0.018 0.000 2.023 81 E HA -0.131 4.226 4.350 0.011 0.000 0.196 81 E C 0.086 176.679 176.600 -0.012 0.000 1.003 81 E CA 1.458 57.850 56.400 -0.013 0.000 0.809 81 E CB 0.173 29.859 29.700 -0.023 0.000 0.755 81 E HN 0.767 nan 8.360 nan 0.000 0.449 82 N N -0.960 117.725 118.700 -0.024 0.000 2.653 82 N HA 0.410 5.157 4.740 0.011 0.000 0.294 82 N C -1.133 174.362 175.510 -0.025 0.000 1.305 82 N CA -0.436 52.602 53.050 -0.020 0.000 0.827 82 N CB 1.210 39.685 38.487 -0.021 0.000 1.415 82 N HN 0.057 nan 8.380 nan 0.000 0.546 83 A N 1.022 123.831 122.820 -0.018 0.000 2.550 83 A HA -0.032 4.295 4.320 0.011 0.000 0.263 83 A C 0.038 177.599 177.584 -0.038 0.000 1.065 83 A CA 0.150 52.176 52.037 -0.020 0.000 0.786 83 A CB -0.666 18.327 19.000 -0.011 0.000 0.985 83 A HN 0.598 nan 8.150 nan 0.000 0.518 84 R N 2.989 123.446 120.500 -0.071 0.000 2.481 84 R HA -0.038 4.308 4.340 0.011 0.000 0.291 84 R C -0.555 175.718 176.300 -0.044 0.000 0.934 84 R CA 0.116 56.140 56.100 -0.127 0.000 1.116 84 R CB 0.316 30.444 30.300 -0.287 0.000 0.895 84 R HN 0.622 nan 8.270 nan 0.000 0.410 85 D N 2.535 122.929 120.400 -0.011 0.000 2.518 85 D HA 0.280 4.927 4.640 0.011 0.000 0.230 85 D C -1.005 175.331 176.300 0.060 0.000 1.138 85 D CA -0.177 53.834 54.000 0.018 0.000 0.964 85 D CB 0.680 41.482 40.800 0.003 0.000 1.011 85 D HN 0.631 nan 8.370 nan 0.000 0.517 86 A N 3.064 125.935 122.820 0.085 0.000 2.350 86 A HA 0.561 4.888 4.320 0.011 0.000 0.324 86 A C -0.549 177.097 177.584 0.104 0.000 1.118 86 A CA -0.804 51.313 52.037 0.133 0.000 0.783 86 A CB 1.321 20.447 19.000 0.210 0.000 1.236 86 A HN 0.318 nan 8.150 nan 0.000 0.457 87 D N 0.702 121.161 120.400 0.098 0.000 2.198 87 D HA 0.495 5.141 4.640 0.011 0.000 0.247 87 D C -0.186 176.162 176.300 0.081 0.000 1.010 87 D CA -0.157 53.891 54.000 0.079 0.000 0.880 87 D CB 1.853 42.688 40.800 0.058 0.000 1.209 87 D HN 0.198 nan 8.370 nan 0.000 0.451 88 V N 1.586 121.539 119.914 0.066 0.000 2.686 88 V HA 0.145 4.271 4.120 0.011 0.000 0.295 88 V C 1.116 177.199 176.094 -0.017 0.000 1.057 88 V CA -0.340 61.971 62.300 0.018 0.000 1.012 88 V CB 1.883 33.753 31.823 0.079 0.000 1.006 88 V HN 0.399 nan 8.190 nan 0.000 0.477 89 V N 1.504 121.357 119.914 -0.102 0.000 2.908 89 V HA 0.288 4.415 4.120 0.011 0.000 0.240 89 V C -0.080 175.961 176.094 -0.088 0.000 1.117 89 V CA 0.900 63.150 62.300 -0.083 0.000 1.133 89 V CB 0.746 32.498 31.823 -0.117 0.000 0.857 89 V HN 0.996 nan 8.190 nan 0.000 0.478 90 D N -1.174 119.148 120.400 -0.130 0.000 2.836 90 D HA 0.402 5.049 4.640 0.011 0.000 0.215 90 D C -1.458 174.817 176.300 -0.041 0.000 1.255 90 D CA -0.200 53.755 54.000 -0.075 0.000 0.822 90 D CB 1.617 42.359 40.800 -0.097 0.000 1.656 90 D HN 0.107 nan 8.370 nan 0.000 0.511 91 I N 1.744 122.340 120.570 0.043 0.000 2.439 91 I HA 0.391 4.568 4.170 0.011 0.000 0.285 91 I C -0.464 175.701 176.117 0.080 0.000 1.021 91 I CA -0.630 60.736 61.300 0.111 0.000 1.091 91 I CB 2.048 40.178 38.000 0.216 0.000 1.242 91 I HN 0.108 nan 8.210 nan 0.000 0.439 92 S N 4.965 120.685 115.700 0.035 0.000 2.664 92 S HA 0.323 4.799 4.470 0.011 0.000 0.262 92 S C -0.272 174.317 174.600 -0.017 0.000 1.229 92 S CA -0.427 57.784 58.200 0.017 0.000 1.151 92 S CB 1.397 64.594 63.200 -0.005 0.000 1.054 92 S HN 0.300 nan 8.310 nan 0.000 0.483 93 V N 3.514 123.436 119.914 0.014 0.000 2.470 93 V HA 0.225 4.352 4.120 0.011 0.000 0.276 93 V C 0.927 176.904 176.094 -0.195 0.000 1.040 93 V CA 0.057 62.289 62.300 -0.112 0.000 1.008 93 V CB 1.296 33.090 31.823 -0.048 0.000 0.990 93 V HN 0.804 nan 8.190 nan 0.000 0.477 94 S N 6.624 122.198 115.700 -0.210 0.000 2.608 94 S HA 0.266 4.743 4.470 0.011 0.000 0.261 94 S C -1.252 173.133 174.600 -0.359 0.000 1.314 94 S CA -1.008 57.104 58.200 -0.148 0.000 0.992 94 S CB 1.117 64.265 63.200 -0.086 0.000 0.935 94 S HN 0.582 nan 8.310 nan 0.000 0.564 95 P HA -0.159 nan 4.420 nan 0.000 0.214 95 P C 0.778 178.015 177.300 -0.105 0.000 1.169 95 P CA 1.551 64.691 63.100 0.067 0.000 0.908 95 P CB -0.221 31.641 31.700 0.270 0.000 0.791 96 D N -1.617 118.748 120.400 -0.059 0.000 2.403 96 D HA -0.038 4.608 4.640 0.011 0.000 0.227 96 D C 1.257 177.497 176.300 -0.099 0.000 0.995 96 D CA 1.183 55.152 54.000 -0.052 0.000 0.928 96 D CB -1.101 39.683 40.800 -0.027 0.000 0.887 96 D HN 0.367 nan 8.370 nan 0.000 0.529 97 G N -0.834 107.850 108.800 -0.193 0.000 2.144 97 G HA2 -0.232 3.734 3.960 0.011 0.000 0.218 97 G HA3 -0.232 3.734 3.960 0.011 0.000 0.218 97 G C 0.208 174.972 174.900 -0.227 0.000 0.988 97 G CA 0.108 45.084 45.100 -0.207 0.000 0.659 97 G HN 0.432 nan 8.290 nan 0.000 0.522 98 T N 1.442 115.861 114.554 -0.225 0.000 2.737 98 T HA 0.489 4.846 4.350 0.011 0.000 0.296 98 T C 0.679 175.176 174.700 -0.338 0.000 0.922 98 T CA -0.029 61.927 62.100 -0.240 0.000 1.079 98 T CB 1.356 70.141 68.868 -0.139 0.000 0.892 98 T HN 0.429 nan 8.240 nan 0.000 0.514 99 V N 5.364 124.927 119.914 -0.584 0.000 2.567 99 V HA 0.367 4.494 4.120 0.011 0.000 0.289 99 V C 0.171 175.983 176.094 -0.470 0.000 1.049 99 V CA -0.755 61.136 62.300 -0.682 0.000 0.969 99 V CB 1.573 32.568 31.823 -1.381 0.000 0.995 99 V HN 0.669 nan 8.190 nan 0.000 0.471 100 Q N 3.422 123.080 119.800 -0.237 0.000 2.401 100 Q HA 0.359 4.705 4.340 0.011 0.000 0.260 100 Q C -1.462 174.555 176.000 0.028 0.000 1.034 100 Q CA -0.379 55.376 55.803 -0.080 0.000 0.737 100 Q CB 2.101 30.803 28.738 -0.060 0.000 1.227 100 Q HN 0.790 nan 8.270 nan 0.000 0.488 101 Y N 2.953 123.238 120.300 -0.024 0.000 2.387 101 Y HA 0.624 5.180 4.550 0.011 0.000 0.336 101 Y C -1.533 174.384 175.900 0.028 0.000 1.067 101 Y CA -1.077 57.053 58.100 0.050 0.000 1.114 101 Y CB 1.109 39.688 38.460 0.199 0.000 1.208 101 Y HN 0.544 nan 8.280 nan 0.000 0.458 102 L N 6.383 127.194 121.223 -0.686 0.000 2.505 102 L HA 0.456 4.803 4.340 0.011 0.000 0.266 102 L C -1.497 174.969 176.870 -0.672 0.000 0.954 102 L CA -0.202 54.282 54.840 -0.593 0.000 0.852 102 L CB 1.827 43.613 42.059 -0.454 0.000 1.282 102 L HN 0.832 nan 8.230 nan 0.000 0.403 103 E N 3.550 123.506 120.200 -0.405 0.000 2.423 103 E HA 0.606 4.962 4.350 0.011 0.000 0.269 103 E C -1.043 175.701 176.600 0.239 0.000 0.948 103 E CA -1.158 55.179 56.400 -0.104 0.000 0.802 103 E CB 1.882 31.581 29.700 -0.001 0.000 1.339 103 E HN 0.413 nan 8.360 nan 0.000 0.445 104 R N 1.795 122.467 120.500 0.287 0.000 2.639 104 R HA 0.195 4.542 4.340 0.011 0.000 0.273 104 R C -1.306 175.080 176.300 0.144 0.000 1.732 104 R CA -0.471 55.816 56.100 0.312 0.000 1.586 104 R CB 0.103 30.575 30.300 0.286 0.000 1.263 104 R HN 0.560 nan 8.270 nan 0.000 0.615 105 F N 0.654 120.637 119.950 0.054 0.000 2.378 105 F HA 0.592 5.125 4.527 0.011 0.000 0.319 105 F C -0.082 175.669 175.800 -0.081 0.000 1.155 105 F CA -0.898 57.077 58.000 -0.041 0.000 1.157 105 F CB 0.939 39.863 39.000 -0.127 0.000 1.252 105 F HN 0.160 nan 8.300 nan 0.000 0.550 106 S N 0.772 116.426 115.700 -0.077 0.000 2.673 106 S HA 0.826 5.302 4.470 0.011 0.000 0.256 106 S C -1.004 173.562 174.600 -0.057 0.000 1.141 106 S CA -0.265 57.841 58.200 -0.157 0.000 1.109 106 S CB 0.585 63.738 63.200 -0.078 0.000 1.101 106 S HN 1.375 nan 8.310 nan 0.000 0.471 107 A N 3.085 125.854 122.820 -0.085 0.000 2.475 107 A HA 0.861 5.188 4.320 0.011 0.000 0.301 107 A C -0.292 177.155 177.584 -0.228 0.000 1.059 107 A CA -1.245 50.716 52.037 -0.127 0.000 0.710 107 A CB 1.323 20.217 19.000 -0.175 0.000 1.288 107 A HN 0.989 nan 8.150 nan 0.000 0.408 108 R N 1.431 121.802 120.500 -0.216 0.000 2.202 108 R HA 0.581 4.928 4.340 0.011 0.000 0.334 108 R C -1.063 175.058 176.300 -0.298 0.000 1.036 108 R CA -0.397 55.522 56.100 -0.303 0.000 0.878 108 R CB 0.543 30.721 30.300 -0.204 0.000 1.067 108 R HN 0.276 nan 8.270 nan 0.000 0.457 109 V N 4.655 124.262 119.914 -0.512 0.000 2.686 109 V HA 0.166 4.293 4.120 0.011 0.000 0.295 109 V C 0.489 176.471 176.094 -0.187 0.000 1.057 109 V CA -0.857 61.221 62.300 -0.370 0.000 1.012 109 V CB 1.440 32.907 31.823 -0.594 0.000 1.006 109 V HN 0.747 nan 8.190 nan 0.000 0.477 110 L N 3.491 124.704 121.223 -0.017 0.000 2.701 110 L HA 0.357 4.704 4.340 0.011 0.000 0.237 110 L C 0.566 177.515 176.870 0.132 0.000 1.204 110 L CA 0.277 55.153 54.840 0.060 0.000 1.109 110 L CB 0.586 42.682 42.059 0.062 0.000 1.409 110 L HN 0.770 nan 8.230 nan 0.000 0.428 111 S N 3.079 118.896 115.700 0.194 0.000 2.537 111 S HA 0.538 5.015 4.470 0.011 0.000 0.275 111 S C -2.296 172.384 174.600 0.133 0.000 1.272 111 S CA -1.306 57.013 58.200 0.198 0.000 1.050 111 S CB 0.887 64.222 63.200 0.226 0.000 0.961 111 S HN 0.295 nan 8.310 nan 0.000 0.496 112 P HA 0.440 nan 4.420 nan 0.000 0.278 112 P C -1.293 176.000 177.300 -0.011 0.000 1.258 112 P CA -0.563 62.584 63.100 0.080 0.000 0.811 112 P CB 0.627 32.383 31.700 0.095 0.000 1.063 113 L N -0.002 121.173 121.223 -0.079 0.000 2.393 113 L HA 0.519 4.866 4.340 0.011 0.000 0.260 113 L C -0.243 176.417 176.870 -0.350 0.000 1.002 113 L CA -0.658 54.006 54.840 -0.293 0.000 0.818 113 L CB 1.838 43.593 42.059 -0.506 0.000 1.369 113 L HN 0.203 nan 8.230 nan 0.000 0.412 114 D N 0.139 120.326 120.400 -0.355 0.000 2.472 114 D HA 0.361 5.008 4.640 0.011 0.000 0.234 114 D C -0.256 175.945 176.300 -0.165 0.000 1.088 114 D CA -0.240 53.628 54.000 -0.220 0.000 0.882 114 D CB 0.468 41.147 40.800 -0.203 0.000 1.037 114 D HN 0.326 nan 8.370 nan 0.000 0.520 115 F N 1.820 121.954 119.950 0.306 0.000 2.695 115 F HA 0.222 4.756 4.527 0.011 0.000 0.301 115 F C 2.206 178.217 175.800 0.351 0.000 1.182 115 F CA -0.239 57.978 58.000 0.362 0.000 1.412 115 F CB 0.025 39.267 39.000 0.402 0.000 1.056 115 F HN 0.300 nan 8.300 nan 0.000 0.522 116 R N 0.474 121.132 120.500 0.263 0.000 2.189 116 R HA 0.033 4.380 4.340 0.011 0.000 0.223 116 R C 1.298 177.528 176.300 -0.116 0.000 1.092 116 R CA 0.862 56.987 56.100 0.041 0.000 0.989 116 R CB 0.096 30.243 30.300 -0.256 0.000 0.876 116 R HN 0.232 nan 8.270 nan 0.000 0.457 117 R N -0.903 119.593 120.500 -0.006 0.000 2.652 117 R HA 0.031 4.378 4.340 0.011 0.000 0.372 117 R C 0.199 176.692 176.300 0.322 0.000 1.104 117 R CA -0.262 55.859 56.100 0.034 0.000 1.072 117 R CB 0.140 30.235 30.300 -0.342 0.000 1.367 117 R HN 0.147 nan 8.270 nan 0.000 0.577 118 Y N 3.614 124.100 120.300 0.311 0.000 1.807 118 Y HA -0.375 4.182 4.550 0.011 0.000 0.160 118 Y C -1.039 174.953 175.900 0.154 0.000 1.054 118 Y CA 2.848 61.141 58.100 0.321 0.000 0.792 118 Y CB -1.335 37.323 38.460 0.330 0.000 0.659 118 Y HN 0.071 nan 8.280 nan 0.000 0.624 119 P HA -0.071 nan 4.420 nan 0.000 0.223 119 P C -0.191 176.536 177.300 -0.956 0.000 1.151 119 P CA 1.586 64.160 63.100 -0.878 0.000 0.787 119 P CB -0.227 31.157 31.700 -0.526 0.000 0.788 120 F N 1.438 121.314 119.950 -0.124 0.000 2.438 120 F HA 0.287 4.821 4.527 0.011 0.000 0.315 120 F C 0.319 176.016 175.800 -0.173 0.000 1.258 120 F CA -1.146 56.770 58.000 -0.140 0.000 1.180 120 F CB 0.117 39.098 39.000 -0.033 0.000 1.412 120 F HN -0.137 nan 8.300 nan 0.000 0.544 121 D N -0.613 119.732 120.400 -0.091 0.000 2.575 121 D HA 0.432 5.078 4.640 0.011 0.000 0.236 121 D C -0.860 175.429 176.300 -0.019 0.000 1.075 121 D CA -0.661 53.291 54.000 -0.080 0.000 0.860 121 D CB 2.120 42.893 40.800 -0.045 0.000 1.475 121 D HN -0.012 nan 8.370 nan 0.000 0.474 122 S N 0.767 116.457 115.700 -0.015 0.000 2.501 122 S HA 0.447 4.924 4.470 0.011 0.000 0.301 122 S C -0.685 173.925 174.600 0.016 0.000 1.096 122 S CA -0.678 57.550 58.200 0.046 0.000 1.063 122 S CB 1.299 64.498 63.200 -0.002 0.000 1.042 122 S HN 0.340 nan 8.310 nan 0.000 0.494 123 Q N 1.197 121.013 119.800 0.027 0.000 2.351 123 Q HA 0.528 4.875 4.340 0.011 0.000 0.273 123 Q C -0.463 175.422 176.000 -0.191 0.000 1.077 123 Q CA -0.577 55.152 55.803 -0.124 0.000 0.843 123 Q CB 1.912 30.494 28.738 -0.260 0.000 1.367 123 Q HN 0.691 nan 8.270 nan 0.000 0.449 124 T N 0.254 114.668 114.554 -0.233 0.000 2.963 124 T HA 0.574 4.931 4.350 0.011 0.000 0.328 124 T C -0.534 173.885 174.700 -0.467 0.000 1.048 124 T CA -0.513 61.411 62.100 -0.294 0.000 1.033 124 T CB -0.284 68.465 68.868 -0.199 0.000 1.010 124 T HN 0.369 nan 8.240 nan 0.000 0.469 125 L N 4.485 125.402 121.223 -0.510 0.000 2.439 125 L HA 0.597 4.944 4.340 0.011 0.000 0.261 125 L C 0.566 177.117 176.870 -0.532 0.000 1.153 125 L CA -1.073 53.473 54.840 -0.490 0.000 0.808 125 L CB 0.687 42.323 42.059 -0.705 0.000 1.126 125 L HN 0.596 nan 8.230 nan 0.000 0.460 126 H N 2.232 121.295 119.070 -0.010 0.000 2.717 126 H HA 0.580 5.143 4.556 0.011 0.000 0.366 126 H C -0.792 174.439 175.328 -0.160 0.000 1.132 126 H CA -0.496 55.456 56.048 -0.160 0.000 1.180 126 H CB 2.574 32.075 29.762 -0.434 0.000 1.678 126 H HN 0.378 nan 8.280 nan 0.000 0.537 127 I N 1.706 122.263 120.570 -0.022 0.000 2.646 127 I HA 0.134 4.310 4.170 0.011 0.000 0.299 127 I C -0.314 175.742 176.117 -0.102 0.000 1.036 127 I CA -0.550 60.785 61.300 0.058 0.000 1.074 127 I CB 1.882 40.086 38.000 0.339 0.000 1.258 127 I HN 0.471 nan 8.210 nan 0.000 0.430 128 Y N 3.098 123.432 120.300 0.057 0.000 2.972 128 Y HA 0.351 4.908 4.550 0.011 0.000 0.229 128 Y C 0.064 175.867 175.900 -0.163 0.000 0.980 128 Y CA -0.154 57.938 58.100 -0.014 0.000 1.475 128 Y CB 0.129 38.607 38.460 0.030 0.000 1.459 128 Y HN 0.247 nan 8.280 nan 0.000 0.460 129 L N 1.157 122.251 121.223 -0.215 0.000 3.386 129 L HA -0.195 4.151 4.340 0.011 0.000 0.686 129 L C -0.218 176.616 176.870 -0.060 0.000 1.220 129 L CA 0.037 54.726 54.840 -0.251 0.000 1.165 129 L CB -2.431 39.467 42.059 -0.267 0.000 1.730 129 L HN 0.228 nan 8.230 nan 0.000 0.889 130 I N -2.109 118.441 120.570 -0.033 0.000 3.433 130 I HA 0.716 4.893 4.170 0.011 0.000 0.265 130 I C 0.688 176.791 176.117 -0.024 0.000 1.186 130 I CA -0.782 60.514 61.300 -0.008 0.000 1.008 130 I CB 1.224 39.207 38.000 -0.028 0.000 1.552 130 I HN 0.106 nan 8.210 nan 0.000 0.790 131 V N 1.615 121.524 119.914 -0.010 0.000 2.818 131 V HA 0.322 4.449 4.120 0.011 0.000 0.283 131 V C -0.768 175.322 176.094 -0.006 0.000 1.366 131 V CA -0.476 61.808 62.300 -0.025 0.000 0.934 131 V CB 1.646 33.446 31.823 -0.038 0.000 1.100 131 V HN 0.882 nan 8.190 nan 0.000 0.447 132 R N 3.709 124.201 120.500 -0.014 0.000 2.459 132 R HA 0.737 5.084 4.340 0.011 0.000 0.281 132 R C 0.130 176.435 176.300 0.009 0.000 1.050 132 R CA -0.051 56.047 56.100 -0.002 0.000 1.055 132 R CB 1.477 31.770 30.300 -0.012 0.000 1.045 132 R HN 0.845 nan 8.270 nan 0.000 0.495 133 S N 1.130 116.837 115.700 0.013 0.000 2.693 133 S HA 0.294 4.771 4.470 0.011 0.000 0.276 133 S C 0.522 175.129 174.600 0.010 0.000 1.192 133 S CA -1.032 57.176 58.200 0.013 0.000 0.994 133 S CB 1.884 65.088 63.200 0.005 0.000 1.012 133 S HN 0.474 nan 8.310 nan 0.000 0.550 134 V N 0.226 120.142 119.914 0.003 0.000 3.444 134 V HA 0.190 4.317 4.120 0.011 0.000 0.210 134 V C 0.677 176.759 176.094 -0.021 0.000 1.217 134 V CA 0.613 62.913 62.300 -0.001 0.000 1.302 134 V CB -0.458 31.375 31.823 0.018 0.000 1.341 134 V HN 0.974 nan 8.190 nan 0.000 0.522 135 D N -1.564 118.811 120.400 -0.041 0.000 2.460 135 D HA 0.111 4.758 4.640 0.011 0.000 0.263 135 D C 0.234 176.496 176.300 -0.063 0.000 1.209 135 D CA 0.305 54.276 54.000 -0.048 0.000 0.818 135 D CB 0.304 41.072 40.800 -0.054 0.000 1.239 135 D HN 0.378 nan 8.370 nan 0.000 0.530 136 T N 0.461 114.967 114.554 -0.079 0.000 2.888 136 T HA 0.524 4.881 4.350 0.011 0.000 0.284 136 T C -0.205 174.466 174.700 -0.049 0.000 1.017 136 T CA -0.886 61.168 62.100 -0.078 0.000 1.022 136 T CB 1.870 70.664 68.868 -0.123 0.000 1.013 136 T HN -0.103 nan 8.240 nan 0.000 0.465 137 R N 1.991 122.470 120.500 -0.035 0.000 2.490 137 R HA 0.400 4.746 4.340 0.011 0.000 0.278 137 R C -0.507 175.786 176.300 -0.012 0.000 1.069 137 R CA -0.523 55.566 56.100 -0.018 0.000 1.080 137 R CB 0.094 30.385 30.300 -0.016 0.000 1.030 137 R HN 0.602 nan 8.270 nan 0.000 0.491 138 N N 1.182 119.883 118.700 0.002 0.000 2.443 138 N HA 0.402 5.149 4.740 0.011 0.000 0.269 138 N C -0.708 174.809 175.510 0.010 0.000 0.985 138 N CA -0.289 52.767 53.050 0.011 0.000 0.921 138 N CB 1.663 40.162 38.487 0.021 0.000 1.195 138 N HN 0.338 nan 8.380 nan 0.000 0.492 139 I N 2.379 122.956 120.570 0.012 0.000 2.412 139 I HA 0.403 4.579 4.170 0.011 0.000 0.296 139 I C 0.081 176.211 176.117 0.021 0.000 0.987 139 I CA -1.120 60.185 61.300 0.008 0.000 1.180 139 I CB 1.355 39.355 38.000 0.001 0.000 1.340 139 I HN 0.191 nan 8.210 nan 0.000 0.455 140 V N 5.110 125.036 119.914 0.019 0.000 2.973 140 V HA 0.722 4.848 4.120 0.011 0.000 0.314 140 V C -0.291 175.822 176.094 0.031 0.000 1.066 140 V CA -0.749 61.571 62.300 0.033 0.000 1.021 140 V CB 2.067 33.909 31.823 0.032 0.000 1.076 140 V HN 0.671 nan 8.190 nan 0.000 0.462 141 L N 0.307 121.560 121.223 0.049 0.000 2.789 141 L HA 0.691 5.038 4.340 0.011 0.000 0.258 141 L C -0.546 176.359 176.870 0.059 0.000 0.966 141 L CA -0.525 54.334 54.840 0.032 0.000 0.916 141 L CB 1.934 44.006 42.059 0.022 0.000 1.475 141 L HN 1.045 nan 8.230 nan 0.000 0.418 142 A N 1.911 124.750 122.820 0.031 0.000 2.309 142 A HA 0.678 5.005 4.320 0.011 0.000 0.298 142 A C -0.840 176.788 177.584 0.073 0.000 1.165 142 A CA -0.329 51.750 52.037 0.071 0.000 0.821 142 A CB 1.148 20.143 19.000 -0.009 0.000 1.102 142 A HN 0.339 nan 8.150 nan 0.000 0.500 143 V N 3.468 123.448 119.914 0.111 0.000 2.311 143 V HA 0.154 4.281 4.120 0.011 0.000 0.275 143 V C -0.127 176.028 176.094 0.100 0.000 1.022 143 V CA -0.411 61.944 62.300 0.092 0.000 0.830 143 V CB 1.129 33.007 31.823 0.092 0.000 1.012 143 V HN 0.950 nan 8.190 nan 0.000 0.452 144 D N 4.557 125.002 120.400 0.074 0.000 2.371 144 D HA 0.001 4.648 4.640 0.011 0.000 0.234 144 D C 1.369 177.723 176.300 0.091 0.000 1.049 144 D CA 0.543 54.587 54.000 0.074 0.000 0.907 144 D CB 0.532 41.356 40.800 0.040 0.000 0.891 144 D HN 0.493 nan 8.370 nan 0.000 0.531 145 L N -0.310 120.970 121.223 0.094 0.000 2.515 145 L HA 0.122 4.469 4.340 0.011 0.000 0.223 145 L C 1.432 178.378 176.870 0.128 0.000 1.079 145 L CA 0.407 55.305 54.840 0.097 0.000 0.857 145 L CB 0.319 42.419 42.059 0.067 0.000 1.050 145 L HN -0.240 nan 8.230 nan 0.000 0.476 146 E N -0.189 120.097 120.200 0.143 0.000 2.481 146 E HA 0.002 4.358 4.350 0.011 0.000 0.198 146 E C 1.527 178.289 176.600 0.270 0.000 1.027 146 E CA 0.025 56.537 56.400 0.186 0.000 0.900 146 E CB 0.377 30.159 29.700 0.137 0.000 0.993 146 E HN 0.046 nan 8.360 nan 0.000 0.482 147 K N 0.913 121.457 120.400 0.240 0.000 2.358 147 K HA 0.036 4.363 4.320 0.011 0.000 0.200 147 K C 0.801 177.528 176.600 0.211 0.000 1.030 147 K CA 0.408 56.846 56.287 0.251 0.000 1.097 147 K CB 0.668 33.286 32.500 0.196 0.000 0.862 147 K HN 0.134 nan 8.250 nan 0.000 0.534 148 V N -0.120 119.937 119.914 0.237 0.000 3.515 148 V HA 0.246 4.372 4.120 0.011 0.000 0.298 148 V C 0.746 176.990 176.094 0.250 0.000 1.206 148 V CA -0.003 62.426 62.300 0.216 0.000 1.253 148 V CB -1.260 30.690 31.823 0.211 0.000 1.035 148 V HN 0.164 nan 8.190 nan 0.000 0.428 149 G N 1.447 110.427 108.800 0.300 0.000 2.367 149 G HA2 0.377 4.344 3.960 0.011 0.000 0.282 149 G HA3 0.377 4.344 3.960 0.011 0.000 0.282 149 G C -0.131 174.713 174.900 -0.095 0.000 1.140 149 G CA -0.098 45.041 45.100 0.066 0.000 1.088 149 G HN 0.734 nan 8.290 nan 0.000 0.431 150 K N 2.508 122.501 120.400 -0.678 0.000 2.581 150 K HA -0.026 4.301 4.320 0.011 0.000 0.298 150 K C -0.833 175.504 176.600 -0.439 0.000 1.171 150 K CA -0.644 55.400 56.287 -0.405 0.000 1.106 150 K CB 0.313 32.761 32.500 -0.085 0.000 1.413 150 K HN 0.571 nan 8.250 nan 0.000 0.436 151 N N 1.053 119.540 118.700 -0.356 0.000 2.322 151 N HA 0.101 4.848 4.740 0.011 0.000 0.270 151 N C -0.273 175.207 175.510 -0.050 0.000 1.286 151 N CA -0.338 52.653 53.050 -0.098 0.000 0.948 151 N CB 0.509 38.989 38.487 -0.013 0.000 1.164 151 N HN 0.429 nan 8.380 nan 0.000 0.551 152 D N 0.005 120.402 120.400 -0.006 0.000 2.460 152 D HA 0.114 4.760 4.640 0.011 0.000 0.229 152 D C -0.577 175.696 176.300 -0.045 0.000 1.170 152 D CA 0.411 54.400 54.000 -0.018 0.000 0.827 152 D CB 0.129 40.929 40.800 -0.001 0.000 0.973 152 D HN 0.365 nan 8.370 nan 0.000 0.496 153 D N -0.696 119.670 120.400 -0.057 0.000 2.510 153 D HA 0.008 4.655 4.640 0.011 0.000 0.234 153 D C 0.536 176.791 176.300 -0.074 0.000 1.178 153 D CA 0.002 53.951 54.000 -0.085 0.000 0.816 153 D CB 1.269 42.028 40.800 -0.068 0.000 1.143 153 D HN 0.004 nan 8.370 nan 0.000 0.526 154 V N 0.789 120.671 119.914 -0.054 0.000 2.678 154 V HA -0.072 4.055 4.120 0.011 0.000 0.304 154 V C 1.261 177.395 176.094 0.067 0.000 1.086 154 V CA 0.302 62.592 62.300 -0.016 0.000 1.246 154 V CB -0.119 31.662 31.823 -0.070 0.000 0.861 154 V HN 0.006 nan 8.190 nan 0.000 0.491 155 F N 3.599 123.542 119.950 -0.011 0.000 2.324 155 F HA 0.361 4.895 4.527 0.011 0.000 0.260 155 F C 1.136 176.958 175.800 0.037 0.000 1.073 155 F CA -0.139 57.873 58.000 0.020 0.000 1.073 155 F CB 0.296 39.321 39.000 0.042 0.000 1.114 155 F HN 0.546 nan 8.300 nan 0.000 0.588 156 L N 2.796 124.195 121.223 0.293 0.000 3.639 156 L HA -0.175 4.172 4.340 0.011 0.000 0.648 156 L C -0.371 176.599 176.870 0.168 0.000 1.130 156 L CA 0.533 55.437 54.840 0.106 0.000 1.057 156 L CB -2.099 39.971 42.059 0.018 0.000 1.428 156 L HN 0.449 nan 8.230 nan 0.000 0.829 157 T N 0.923 115.428 114.554 -0.081 0.000 2.866 157 T HA 0.424 4.780 4.350 0.011 0.000 0.293 157 T C 1.525 176.343 174.700 0.196 0.000 1.005 157 T CA 0.289 62.358 62.100 -0.052 0.000 1.162 157 T CB 0.754 69.465 68.868 -0.262 0.000 0.968 157 T HN 1.973 nan 8.240 nan 0.000 0.530 158 G N 1.660 110.555 108.800 0.159 0.000 2.148 158 G HA2 -0.211 3.756 3.960 0.011 0.000 0.254 158 G HA3 -0.211 3.756 3.960 0.011 0.000 0.254 158 G C -0.340 174.470 174.900 -0.149 0.000 0.981 158 G CA -0.246 44.869 45.100 0.025 0.000 0.670 158 G HN 0.765 nan 8.290 nan 0.000 0.528 159 W N 0.523 121.820 121.300 -0.005 0.000 2.883 159 W HA 0.589 5.256 4.660 0.011 0.000 0.335 159 W C -0.518 175.986 176.519 -0.024 0.000 1.083 159 W CA -1.018 56.304 57.345 -0.038 0.000 1.233 159 W CB 1.197 30.619 29.460 -0.063 0.000 1.412 159 W HN -0.061 nan 8.180 nan 0.000 0.490 160 D N 2.889 123.390 120.400 0.168 0.000 2.304 160 D HA 0.306 4.953 4.640 0.011 0.000 0.250 160 D C -0.159 176.209 176.300 0.113 0.000 1.107 160 D CA 0.057 54.116 54.000 0.099 0.000 0.885 160 D CB 1.354 42.176 40.800 0.036 0.000 1.192 160 D HN 0.188 nan 8.370 nan 0.000 0.436 161 I N 2.053 122.662 120.570 0.065 0.000 2.336 161 I HA 0.076 4.253 4.170 0.011 0.000 0.292 161 I C 1.241 177.368 176.117 0.017 0.000 0.991 161 I CA -0.393 60.922 61.300 0.025 0.000 1.227 161 I CB 1.557 39.554 38.000 -0.005 0.000 1.366 161 I HN 0.211 nan 8.210 nan 0.000 0.466 162 E N 2.982 123.188 120.200 0.011 0.000 2.075 162 E HA 0.047 4.403 4.350 0.011 0.000 0.190 162 E C -0.307 176.305 176.600 0.019 0.000 0.969 162 E CA 0.664 57.072 56.400 0.013 0.000 0.815 162 E CB 0.417 30.122 29.700 0.009 0.000 0.776 162 E HN 0.718 nan 8.360 nan 0.000 0.457 163 S N -1.055 114.662 115.700 0.029 0.000 2.586 163 S HA 0.263 4.739 4.470 0.011 0.000 0.296 163 S C -1.209 173.473 174.600 0.137 0.000 1.120 163 S CA -0.859 57.377 58.200 0.060 0.000 0.927 163 S CB -0.423 62.796 63.200 0.031 0.000 1.114 163 S HN 0.152 nan 8.310 nan 0.000 0.453 164 F N 3.826 123.761 119.950 -0.025 0.000 2.391 164 F HA 0.627 5.161 4.527 0.011 0.000 0.359 164 F C 0.552 176.374 175.800 0.035 0.000 1.122 164 F CA 0.108 58.108 58.000 0.000 0.000 1.120 164 F CB 0.938 39.938 39.000 -0.001 0.000 1.142 164 F HN 0.955 nan 8.300 nan 0.000 0.483 165 T N 2.492 116.899 114.554 -0.245 0.000 2.716 165 T HA 0.925 5.281 4.350 0.011 0.000 0.286 165 T C -0.937 173.536 174.700 -0.379 0.000 1.052 165 T CA -0.998 60.950 62.100 -0.254 0.000 1.024 165 T CB 1.719 70.520 68.868 -0.111 0.000 1.349 165 T HN 0.749 nan 8.240 nan 0.000 0.525 166 A N 0.088 122.719 122.820 -0.314 0.000 2.604 166 A HA 0.653 4.979 4.320 0.011 0.000 0.295 166 A C -0.975 176.433 177.584 -0.295 0.000 1.067 166 A CA -0.826 50.953 52.037 -0.431 0.000 0.683 166 A CB 1.432 19.894 19.000 -0.897 0.000 1.281 166 A HN 0.918 nan 8.150 nan 0.000 0.407 167 V N 3.651 123.411 119.914 -0.257 0.000 2.381 167 V HA 0.127 4.254 4.120 0.011 0.000 0.257 167 V C 1.871 177.868 176.094 -0.162 0.000 1.057 167 V CA 0.508 62.716 62.300 -0.154 0.000 1.013 167 V CB -0.139 31.631 31.823 -0.087 0.000 1.069 167 V HN 1.131 nan 8.190 nan 0.000 0.484 168 V N 2.892 122.728 119.914 -0.131 0.000 2.231 168 V HA -0.179 3.947 4.120 0.011 0.000 0.250 168 V C 1.210 177.253 176.094 -0.085 0.000 1.058 168 V CA 1.246 63.483 62.300 -0.105 0.000 1.022 168 V CB -0.647 31.132 31.823 -0.073 0.000 0.640 168 V HN 0.691 nan 8.190 nan 0.000 0.445 169 K N 3.000 123.354 120.400 -0.076 0.000 2.315 169 K HA 0.323 4.649 4.320 0.011 0.000 0.291 169 K C -2.190 174.361 176.600 -0.082 0.000 1.074 169 K CA -1.385 54.860 56.287 -0.070 0.000 0.936 169 K CB 0.455 32.915 32.500 -0.066 0.000 1.049 169 K HN 0.498 nan 8.250 nan 0.000 0.471 170 P HA 0.079 nan 4.420 nan 0.000 0.272 170 P C -0.908 176.311 177.300 -0.135 0.000 1.240 170 P CA -0.500 62.549 63.100 -0.084 0.000 0.791 170 P CB 0.720 32.385 31.700 -0.057 0.000 0.978 171 A N 1.776 124.482 122.820 -0.191 0.000 2.271 171 A HA 0.448 4.775 4.320 0.011 0.000 0.317 171 A C -0.386 176.909 177.584 -0.481 0.000 1.245 171 A CA -0.552 51.265 52.037 -0.368 0.000 0.857 171 A CB -0.353 18.357 19.000 -0.483 0.000 1.175 171 A HN 0.474 nan 8.150 nan 0.000 0.512 172 N N 1.730 120.184 118.700 -0.410 0.000 2.437 172 N HA 0.599 5.346 4.740 0.011 0.000 0.259 172 N C -0.924 174.376 175.510 -0.351 0.000 0.983 172 N CA 0.016 52.898 53.050 -0.280 0.000 0.937 172 N CB 0.609 39.019 38.487 -0.128 0.000 1.122 172 N HN 0.514 nan 8.380 nan 0.000 0.499 173 F N 0.522 120.441 119.950 -0.051 0.000 2.375 173 F HA 0.702 5.236 4.527 0.011 0.000 0.317 173 F C 0.852 176.628 175.800 -0.040 0.000 1.124 173 F CA -1.169 56.802 58.000 -0.049 0.000 1.050 173 F CB 0.819 39.785 39.000 -0.057 0.000 1.314 173 F HN 0.300 nan 8.300 nan 0.000 0.511 174 A N 1.846 124.783 122.820 0.196 0.000 2.293 174 A HA 0.652 4.978 4.320 0.011 0.000 0.312 174 A C -1.707 175.929 177.584 0.086 0.000 1.309 174 A CA -0.436 51.662 52.037 0.101 0.000 0.839 174 A CB 0.487 19.518 19.000 0.052 0.000 1.155 174 A HN 0.579 nan 8.150 nan 0.000 0.501 175 L N 2.290 123.543 121.223 0.050 0.000 2.318 175 L HA 0.486 4.833 4.340 0.011 0.000 0.277 175 L C -0.003 176.857 176.870 -0.016 0.000 1.008 175 L CA 0.226 55.059 54.840 -0.011 0.000 0.846 175 L CB 0.057 42.068 42.059 -0.080 0.000 1.220 175 L HN 0.897 nan 8.230 nan 0.000 0.423 176 E N 3.093 123.284 120.200 -0.015 0.000 2.302 176 E HA -0.268 4.089 4.350 0.011 0.000 0.186 176 E C -0.357 176.239 176.600 -0.007 0.000 1.444 176 E CA 0.787 57.178 56.400 -0.014 0.000 0.671 176 E CB -1.146 28.540 29.700 -0.022 0.000 1.122 176 E HN 0.875 nan 8.360 nan 0.000 0.366 177 D N -0.149 120.250 120.400 -0.002 0.000 2.737 177 D HA -0.231 4.416 4.640 0.011 0.000 0.233 177 D C -0.321 175.978 176.300 -0.001 0.000 1.155 177 D CA 1.605 55.604 54.000 -0.001 0.000 0.667 177 D CB -0.234 40.564 40.800 -0.005 0.000 1.060 177 D HN 0.411 nan 8.370 nan 0.000 0.427 178 R N -0.097 120.406 120.500 0.004 0.000 2.745 178 R HA 0.223 4.570 4.340 0.011 0.000 0.290 178 R C -1.078 175.234 176.300 0.020 0.000 1.260 178 R CA -0.929 55.175 56.100 0.006 0.000 1.045 178 R CB 0.750 31.050 30.300 0.001 0.000 1.257 178 R HN 0.115 nan 8.270 nan 0.000 0.400 179 L N 0.826 122.064 121.223 0.025 0.000 2.499 179 L HA 0.308 4.655 4.340 0.011 0.000 0.273 179 L C -0.225 176.678 176.870 0.056 0.000 1.195 179 L CA 0.690 55.558 54.840 0.047 0.000 0.882 179 L CB 0.346 42.422 42.059 0.027 0.000 1.133 179 L HN 0.538 nan 8.230 nan 0.000 0.483 180 E N 1.792 122.058 120.200 0.110 0.000 2.259 180 E HA 0.671 5.028 4.350 0.011 0.000 0.257 180 E C -0.957 175.741 176.600 0.163 0.000 0.998 180 E CA -1.035 55.433 56.400 0.113 0.000 0.866 180 E CB 1.753 31.504 29.700 0.085 0.000 1.220 180 E HN 0.719 nan 8.360 nan 0.000 0.415 181 S N 0.578 116.355 115.700 0.127 0.000 2.677 181 S HA 0.262 4.739 4.470 0.011 0.000 0.283 181 S C -1.432 173.226 174.600 0.098 0.000 1.159 181 S CA -0.732 57.521 58.200 0.088 0.000 1.001 181 S CB 0.664 63.880 63.200 0.027 0.000 1.032 181 S HN 0.386 nan 8.310 nan 0.000 0.487 182 K N 5.265 125.739 120.400 0.125 0.000 2.259 182 K HA 0.635 4.961 4.320 0.011 0.000 0.252 182 K C -1.368 175.263 176.600 0.052 0.000 0.936 182 K CA -0.699 55.660 56.287 0.120 0.000 0.810 182 K CB 1.030 33.687 32.500 0.261 0.000 1.143 182 K HN 0.632 nan 8.250 nan 0.000 0.427 183 L N 1.829 123.103 121.223 0.085 0.000 2.319 183 L HA 0.363 4.709 4.340 0.011 0.000 0.267 183 L C -0.858 176.128 176.870 0.193 0.000 1.011 183 L CA -0.898 53.983 54.840 0.069 0.000 0.818 183 L CB 1.974 44.069 42.059 0.061 0.000 1.316 183 L HN 0.704 nan 8.230 nan 0.000 0.432 184 D N 0.744 121.186 120.400 0.069 0.000 2.454 184 D HA 0.248 4.895 4.640 0.011 0.000 0.247 184 D C -1.350 174.934 176.300 -0.027 0.000 1.129 184 D CA -0.198 53.923 54.000 0.202 0.000 0.877 184 D CB 0.486 41.418 40.800 0.220 0.000 1.082 184 D HN 0.099 nan 8.370 nan 0.000 0.537 185 Y N 1.852 122.204 120.300 0.086 0.000 2.350 185 Y HA 0.329 4.885 4.550 0.011 0.000 0.340 185 Y C 0.645 176.618 175.900 0.122 0.000 1.006 185 Y CA -0.295 57.827 58.100 0.036 0.000 1.166 185 Y CB 1.277 39.811 38.460 0.123 0.000 1.168 185 Y HN 0.151 nan 8.280 nan 0.000 0.502 186 Q N 3.739 123.620 119.800 0.135 0.000 2.348 186 Q HA 0.371 4.717 4.340 0.011 0.000 0.265 186 Q C -1.477 174.652 176.000 0.216 0.000 0.998 186 Q CA -1.050 54.796 55.803 0.072 0.000 0.831 186 Q CB 2.139 30.869 28.738 -0.013 0.000 1.251 186 Q HN 0.461 nan 8.270 nan 0.000 0.456 187 L N 3.790 125.075 121.223 0.104 0.000 2.277 187 L HA 0.358 4.705 4.340 0.011 0.000 0.284 187 L C -0.840 175.936 176.870 -0.157 0.000 1.028 187 L CA -0.171 54.690 54.840 0.035 0.000 0.835 187 L CB 0.740 42.704 42.059 -0.158 0.000 1.215 187 L HN 0.429 nan 8.230 nan 0.000 0.425 188 R N 6.457 126.907 120.500 -0.084 0.000 2.254 188 R HA 0.607 4.954 4.340 0.011 0.000 0.318 188 R C -0.758 175.488 176.300 -0.091 0.000 1.031 188 R CA -0.393 55.645 56.100 -0.103 0.000 0.905 188 R CB 0.965 31.233 30.300 -0.052 0.000 1.050 188 R HN 0.779 nan 8.270 nan 0.000 0.456 189 I N -1.189 119.322 120.570 -0.099 0.000 2.686 189 I HA 0.463 4.639 4.170 0.011 0.000 0.295 189 I C -0.143 176.081 176.117 0.179 0.000 1.114 189 I CA -0.928 60.375 61.300 0.005 0.000 1.038 189 I CB 2.427 40.345 38.000 -0.136 0.000 1.238 189 I HN 0.399 nan 8.210 nan 0.000 0.420 190 S N 4.254 120.094 115.700 0.232 0.000 2.501 190 S HA 0.603 5.080 4.470 0.011 0.000 0.301 190 S C -0.283 174.412 174.600 0.159 0.000 1.096 190 S CA -0.824 57.498 58.200 0.204 0.000 1.063 190 S CB 1.843 65.099 63.200 0.093 0.000 1.042 190 S HN 0.898 nan 8.310 nan 0.000 0.494 191 R N 1.694 122.069 120.500 -0.208 0.000 2.594 191 R HA 0.170 4.516 4.340 0.011 0.000 0.272 191 R C -0.198 175.830 176.300 -0.454 0.000 1.074 191 R CA -0.007 55.591 56.100 -0.835 0.000 1.105 191 R CB 0.272 29.827 30.300 -1.242 0.000 1.008 191 R HN 0.794 nan 8.270 nan 0.000 0.472 192 Q N 4.228 123.720 119.800 -0.514 0.000 2.844 192 Q HA 0.067 4.414 4.340 0.011 0.000 0.235 192 Q C -1.034 174.676 176.000 -0.484 0.000 1.336 192 Q CA -0.356 55.194 55.803 -0.421 0.000 1.026 192 Q CB -0.024 28.556 28.738 -0.264 0.000 1.513 192 Q HN 0.500 nan 8.270 nan 0.000 0.577 193 Y N -0.570 119.444 120.300 -0.478 0.000 2.578 193 Y HA 0.180 4.737 4.550 0.011 0.000 0.339 193 Y C 0.414 176.291 175.900 -0.038 0.000 1.231 193 Y CA -0.342 57.398 58.100 -0.600 0.000 1.461 193 Y CB 0.303 38.361 38.460 -0.671 0.000 1.323 193 Y HN 0.508 nan 8.280 nan 0.000 0.590 194 F N -0.133 119.786 119.950 -0.052 0.000 1.812 194 F HA -0.216 4.318 4.527 0.012 0.000 0.249 194 F C 1.754 177.641 175.800 0.145 0.000 1.281 194 F CA 1.078 59.097 58.000 0.031 0.000 1.195 194 F CB -1.168 37.730 39.000 -0.171 0.000 2.117 194 F HN 0.414 nan 8.300 nan 0.000 0.101 195 S N 1.017 116.730 115.700 0.023 0.000 2.484 195 S HA -0.232 4.245 4.470 0.011 0.000 0.250 195 S C 1.478 176.087 174.600 0.016 0.000 0.995 195 S CA 1.815 59.983 58.200 -0.054 0.000 0.967 195 S CB -1.011 62.280 63.200 0.151 0.000 0.752 195 S HN 0.592 nan 8.310 nan 0.000 0.517 196 Y N 1.036 121.258 120.300 -0.131 0.000 2.395 196 Y HA 0.225 4.782 4.550 0.011 0.000 0.293 196 Y C 1.976 177.831 175.900 -0.075 0.000 1.123 196 Y CA -0.524 57.530 58.100 -0.076 0.000 1.227 196 Y CB -0.618 37.784 38.460 -0.097 0.000 1.012 196 Y HN 0.259 nan 8.280 nan 0.000 0.552 197 I N 0.103 120.692 120.570 0.030 0.000 2.185 197 I HA -0.110 4.066 4.170 0.011 0.000 0.235 197 I C -0.612 175.434 176.117 -0.119 0.000 1.069 197 I CA 0.664 61.949 61.300 -0.026 0.000 1.354 197 I CB -1.623 36.381 38.000 0.006 0.000 1.093 197 I HN -0.070 nan 8.210 nan 0.000 0.411 198 P HA -0.115 nan 4.420 nan 0.000 0.222 198 P C 0.681 177.933 177.300 -0.081 0.000 1.142 198 P CA 1.460 64.478 63.100 -0.137 0.000 0.788 198 P CB -0.053 31.526 31.700 -0.202 0.000 0.767 199 N N -2.672 115.978 118.700 -0.084 0.000 2.257 199 N HA 0.144 4.890 4.740 0.011 0.000 0.200 199 N C 0.918 176.455 175.510 0.045 0.000 1.163 199 N CA 0.234 53.270 53.050 -0.024 0.000 0.891 199 N CB 0.887 39.335 38.487 -0.065 0.000 1.067 199 N HN 0.088 nan 8.380 nan 0.000 0.497 200 I N 0.179 120.731 120.570 -0.031 0.000 3.859 200 I HA 0.094 4.270 4.170 0.011 0.000 0.266 200 I C 1.775 177.767 176.117 -0.209 0.000 1.132 200 I CA 0.053 61.330 61.300 -0.038 0.000 1.361 200 I CB -0.307 37.689 38.000 -0.007 0.000 1.690 200 I HN -0.194 nan 8.210 nan 0.000 0.424 201 I N 1.667 122.173 120.570 -0.107 0.000 2.090 201 I HA -0.243 3.934 4.170 0.011 0.000 0.236 201 I C 2.689 178.642 176.117 -0.273 0.000 1.064 201 I CA 1.705 62.943 61.300 -0.103 0.000 1.324 201 I CB -0.978 37.056 38.000 0.056 0.000 1.044 201 I HN 0.132 nan 8.210 nan 0.000 0.399 202 L N 0.413 121.448 121.223 -0.314 0.000 1.943 202 L HA -0.186 4.161 4.340 0.011 0.000 0.215 202 L C -0.059 176.293 176.870 -0.863 0.000 1.074 202 L CA 2.027 56.492 54.840 -0.625 0.000 0.759 202 L CB -2.218 39.515 42.059 -0.544 0.000 0.888 202 L HN 0.133 nan 8.230 nan 0.000 0.433 203 P HA -0.246 nan 4.420 nan 0.000 0.217 203 P C 1.784 178.694 177.300 -0.650 0.000 1.148 203 P CA 1.692 64.567 63.100 -0.375 0.000 0.834 203 P CB -0.106 31.538 31.700 -0.093 0.000 0.783 204 M N -1.624 117.423 119.600 -0.921 0.000 2.229 204 M HA -0.110 4.376 4.480 0.011 0.000 0.264 204 M C 1.828 177.783 176.300 -0.575 0.000 1.063 204 M CA 1.574 56.307 55.300 -0.943 0.000 1.114 204 M CB -0.508 31.599 32.600 -0.822 0.000 1.387 204 M HN -0.056 nan 8.290 nan 0.000 0.420 205 L N -0.581 120.284 121.223 -0.597 0.000 2.005 205 L HA -0.199 4.147 4.340 0.011 0.000 0.207 205 L C 2.278 178.599 176.870 -0.915 0.000 1.072 205 L CA 1.468 55.858 54.840 -0.749 0.000 0.744 205 L CB -0.766 40.948 42.059 -0.575 0.000 0.895 205 L HN 0.257 nan 8.230 nan 0.000 0.433 206 F N 0.631 120.289 119.950 -0.487 0.000 2.085 206 F HA -0.368 4.166 4.527 0.011 0.000 0.299 206 F C 2.546 178.161 175.800 -0.307 0.000 1.096 206 F CA 1.521 59.365 58.000 -0.260 0.000 1.227 206 F CB -0.536 38.410 39.000 -0.089 0.000 0.983 206 F HN 0.167 nan 8.300 nan 0.000 0.482 207 I N -0.736 119.764 120.570 -0.115 0.000 2.286 207 I HA -0.247 3.930 4.170 0.011 0.000 0.248 207 I C 2.329 178.282 176.117 -0.273 0.000 1.115 207 I CA 1.397 62.635 61.300 -0.103 0.000 1.392 207 I CB -0.772 37.223 38.000 -0.009 0.000 1.065 207 I HN 0.171 nan 8.210 nan 0.000 0.418 208 L N 0.631 121.527 121.223 -0.546 0.000 2.127 208 L HA -0.155 4.191 4.340 0.011 0.000 0.211 208 L C 2.137 178.279 176.870 -1.213 0.000 1.089 208 L CA 1.900 56.151 54.840 -0.982 0.000 0.757 208 L CB -0.612 40.745 42.059 -1.170 0.000 0.899 208 L HN 0.134 nan 8.230 nan 0.000 0.434 209 F N 0.094 119.634 119.950 -0.683 0.000 2.053 209 F HA -0.069 4.464 4.527 0.010 0.000 0.292 209 F C 2.432 178.045 175.800 -0.311 0.000 1.125 209 F CA 1.174 58.877 58.000 -0.495 0.000 1.193 209 F CB -1.249 37.708 39.000 -0.071 0.000 0.996 209 F HN -0.052 nan 8.300 nan 0.000 0.470 210 I N 0.240 120.814 120.570 0.007 0.000 2.229 210 I HA -0.423 3.754 4.170 0.011 0.000 0.250 210 I C 2.687 178.751 176.117 -0.088 0.000 1.096 210 I CA 1.784 63.069 61.300 -0.025 0.000 1.358 210 I CB -0.947 37.039 38.000 -0.023 0.000 1.047 210 I HN 0.288 nan 8.210 nan 0.000 0.422 211 S N 2.077 117.633 115.700 -0.240 0.000 2.368 211 S HA -0.234 4.243 4.470 0.011 0.000 0.226 211 S C 1.427 175.916 174.600 -0.185 0.000 1.044 211 S CA 2.031 60.061 58.200 -0.283 0.000 1.062 211 S CB -0.628 62.164 63.200 -0.681 0.000 0.931 211 S HN 0.677 nan 8.310 nan 0.000 0.440 212 W N 0.867 122.014 121.300 -0.256 0.000 3.194 212 W HA 0.596 5.262 4.660 0.010 0.000 0.408 212 W C 1.452 177.833 176.519 -0.230 0.000 1.072 212 W CA -0.610 56.434 57.345 -0.501 0.000 1.953 212 W CB -1.540 27.595 29.460 -0.543 0.000 1.091 212 W HN 0.071 nan 8.180 nan 0.000 0.699 213 T N 1.654 116.327 114.554 0.199 0.000 2.803 213 T HA -0.142 4.214 4.350 0.011 0.000 0.269 213 T C 1.876 176.732 174.700 0.261 0.000 1.052 213 T CA 2.357 64.551 62.100 0.156 0.000 1.136 213 T CB -0.244 68.644 68.868 0.032 0.000 0.864 213 T HN 0.321 nan 8.240 nan 0.000 0.467 214 A N -0.468 122.407 122.820 0.090 0.000 2.247 214 A HA 0.227 4.554 4.320 0.011 0.000 0.205 214 A C 1.538 179.249 177.584 0.210 0.000 1.261 214 A CA 0.309 52.412 52.037 0.110 0.000 0.853 214 A CB -1.030 17.991 19.000 0.036 0.000 0.793 214 A HN 0.675 nan 8.150 nan 0.000 0.487 215 F N -1.822 118.320 119.950 0.320 0.000 2.262 215 F HA -0.053 4.480 4.527 0.010 0.000 0.292 215 F C 1.511 177.300 175.800 -0.018 0.000 1.081 215 F CA -0.178 57.847 58.000 0.041 0.000 1.355 215 F CB -0.018 38.852 39.000 -0.218 0.000 1.069 215 F HN 0.442 nan 8.300 nan 0.000 0.506 216 W N 1.562 122.971 121.300 0.181 0.000 3.441 216 W HA 0.196 4.861 4.660 0.009 0.000 0.361 216 W C 0.420 176.985 176.519 0.076 0.000 1.184 216 W CA 0.130 57.533 57.345 0.096 0.000 1.746 216 W CB -0.395 29.107 29.460 0.070 0.000 0.961 216 W HN -0.154 nan 8.180 nan 0.000 0.787 217 S N -0.737 115.119 115.700 0.260 0.000 2.564 217 S HA 0.466 4.943 4.470 0.011 0.000 0.274 217 S C 0.532 175.219 174.600 0.145 0.000 1.124 217 S CA -0.352 57.959 58.200 0.184 0.000 0.869 217 S CB 1.864 65.167 63.200 0.172 0.000 1.105 217 S HN -0.009 nan 8.310 nan 0.000 0.472 218 T N 0.983 115.611 114.554 0.124 0.000 2.975 218 T HA 0.166 4.523 4.350 0.011 0.000 0.261 218 T C 0.437 175.228 174.700 0.150 0.000 0.984 218 T CA 0.093 62.264 62.100 0.118 0.000 0.911 218 T CB 0.072 68.989 68.868 0.082 0.000 1.127 218 T HN 0.713 nan 8.240 nan 0.000 0.514 219 S N 1.920 117.703 115.700 0.139 0.000 2.465 219 S HA 0.219 4.695 4.470 0.011 0.000 0.280 219 S C 0.700 175.408 174.600 0.179 0.000 1.232 219 S CA -0.684 57.602 58.200 0.143 0.000 1.066 219 S CB 0.398 63.655 63.200 0.095 0.000 0.929 219 S HN 0.267 nan 8.310 nan 0.000 0.494 220 Y N 3.040 123.364 120.300 0.040 0.000 2.220 220 Y HA -0.033 4.521 4.550 0.007 0.000 0.291 220 Y C 2.317 178.190 175.900 -0.044 0.000 1.129 220 Y CA 1.737 59.804 58.100 -0.055 0.000 1.161 220 Y CB -0.365 37.920 38.460 -0.292 0.000 0.997 220 Y HN 0.774 nan 8.280 nan 0.000 0.522 221 E N 0.468 120.666 120.200 -0.003 0.000 2.097 221 E HA -0.205 4.151 4.350 0.011 0.000 0.196 221 E C 1.837 178.385 176.600 -0.086 0.000 1.000 221 E CA 1.470 57.824 56.400 -0.076 0.000 0.804 221 E CB -0.368 29.333 29.700 0.001 0.000 0.740 221 E HN 0.484 nan 8.360 nan 0.000 0.454 222 A N -0.325 122.478 122.820 -0.028 0.000 2.348 222 A HA 0.117 4.444 4.320 0.011 0.000 0.224 222 A C 1.485 179.063 177.584 -0.010 0.000 1.227 222 A CA 0.027 52.056 52.037 -0.014 0.000 0.885 222 A CB 0.050 19.061 19.000 0.019 0.000 0.933 222 A HN 0.076 nan 8.150 nan 0.000 0.506 223 N N -0.486 118.198 118.700 -0.026 0.000 2.415 223 N HA -0.023 4.724 4.740 0.011 0.000 0.174 223 N C 1.757 177.225 175.510 -0.069 0.000 1.048 223 N CA 1.450 54.501 53.050 0.001 0.000 0.895 223 N CB 0.335 38.880 38.487 0.096 0.000 1.036 223 N HN 0.409 nan 8.380 nan 0.000 0.449 224 V N -2.228 117.566 119.914 -0.201 0.000 2.426 224 V HA 0.031 4.158 4.120 0.011 0.000 0.242 224 V C 1.730 177.758 176.094 -0.110 0.000 1.036 224 V CA 1.411 63.589 62.300 -0.204 0.000 1.044 224 V CB -1.220 30.375 31.823 -0.381 0.000 0.688 224 V HN 0.009 nan 8.190 nan 0.000 0.462 225 T N 1.272 115.761 114.554 -0.107 0.000 3.003 225 T HA -0.061 4.295 4.350 0.011 0.000 0.270 225 T C 1.465 176.147 174.700 -0.030 0.000 1.153 225 T CA 1.803 63.869 62.100 -0.057 0.000 1.089 225 T CB -0.312 68.528 68.868 -0.047 0.000 0.838 225 T HN 0.317 nan 8.240 nan 0.000 0.562 226 L N -0.030 121.177 121.223 -0.028 0.000 2.639 226 L HA 0.153 4.499 4.340 0.011 0.000 0.183 226 L C 2.503 179.377 176.870 0.006 0.000 1.308 226 L CA 0.783 55.619 54.840 -0.007 0.000 0.875 226 L CB -0.915 41.143 42.059 -0.001 0.000 1.189 226 L HN 0.050 nan 8.230 nan 0.000 0.523 227 V N 0.051 119.969 119.914 0.007 0.000 2.370 227 V HA -0.271 3.856 4.120 0.011 0.000 0.252 227 V C 2.537 178.703 176.094 0.121 0.000 1.068 227 V CA 1.548 63.874 62.300 0.044 0.000 1.061 227 V CB -0.815 31.041 31.823 0.055 0.000 0.656 227 V HN 0.268 nan 8.190 nan 0.000 0.455 228 V N -0.366 119.585 119.914 0.061 0.000 2.283 228 V HA -0.187 3.939 4.120 0.011 0.000 0.243 228 V C 2.600 178.721 176.094 0.045 0.000 1.039 228 V CA 2.133 64.466 62.300 0.054 0.000 1.016 228 V CB -0.510 31.315 31.823 0.003 0.000 0.650 228 V HN 0.547 nan 8.190 nan 0.000 0.449 229 S N 0.472 116.188 115.700 0.027 0.000 2.407 229 S HA -0.251 4.226 4.470 0.011 0.000 0.235 229 S C 2.114 176.742 174.600 0.046 0.000 1.036 229 S CA 2.176 60.390 58.200 0.023 0.000 1.013 229 S CB -0.442 62.764 63.200 0.011 0.000 0.820 229 S HN 0.898 nan 8.310 nan 0.000 0.476 230 T N 0.253 114.861 114.554 0.091 0.000 2.896 230 T HA 0.079 4.436 4.350 0.011 0.000 0.263 230 T C 1.738 176.503 174.700 0.109 0.000 1.050 230 T CA 0.763 62.952 62.100 0.148 0.000 1.140 230 T CB -0.510 68.484 68.868 0.209 0.000 0.877 230 T HN 0.215 nan 8.240 nan 0.000 0.457 231 L N 1.236 122.488 121.223 0.048 0.000 2.012 231 L HA 0.068 4.415 4.340 0.011 0.000 0.210 231 L C 2.376 179.138 176.870 -0.179 0.000 1.073 231 L CA 1.360 55.968 54.840 -0.387 0.000 0.748 231 L CB -0.937 41.019 42.059 -0.172 0.000 0.891 231 L HN 0.303 nan 8.230 nan 0.000 0.431 232 I N -0.292 120.250 120.570 -0.046 0.000 2.091 232 I HA -0.441 3.735 4.170 0.011 0.000 0.240 232 I C 2.464 178.574 176.117 -0.012 0.000 1.046 232 I CA 1.866 63.157 61.300 -0.015 0.000 1.306 232 I CB -0.594 37.404 38.000 -0.004 0.000 1.018 232 I HN 0.444 nan 8.210 nan 0.000 0.404 233 A N -0.879 121.950 122.820 0.014 0.000 2.076 233 A HA -0.301 4.026 4.320 0.011 0.000 0.220 233 A C 2.005 179.678 177.584 0.149 0.000 1.160 233 A CA 1.987 54.062 52.037 0.064 0.000 0.653 233 A CB -0.939 18.129 19.000 0.113 0.000 0.801 233 A HN 0.627 nan 8.150 nan 0.000 0.455 234 H N -0.226 118.795 119.070 -0.081 0.000 2.333 234 H HA 0.024 4.586 4.556 0.011 0.000 0.302 234 H C 1.714 176.973 175.328 -0.115 0.000 1.075 234 H CA 1.884 57.832 56.048 -0.166 0.000 1.348 234 H CB -0.207 29.188 29.762 -0.612 0.000 1.393 234 H HN 0.414 nan 8.280 nan 0.000 0.509 235 I N 0.388 120.926 120.570 -0.054 0.000 2.264 235 I HA -0.289 3.887 4.170 0.011 0.000 0.248 235 I C 2.525 178.599 176.117 -0.073 0.000 1.111 235 I CA 1.203 62.506 61.300 0.005 0.000 1.382 235 I CB -0.404 37.635 38.000 0.066 0.000 1.060 235 I HN 0.409 nan 8.210 nan 0.000 0.418 236 A N -0.261 122.497 122.820 -0.104 0.000 2.172 236 A HA -0.117 4.210 4.320 0.011 0.000 0.216 236 A C 1.914 179.266 177.584 -0.386 0.000 1.154 236 A CA 1.304 53.210 52.037 -0.218 0.000 0.701 236 A CB -0.674 18.181 19.000 -0.242 0.000 0.789 236 A HN 0.381 nan 8.150 nan 0.000 0.465 237 F N -1.027 118.774 119.950 -0.248 0.000 2.343 237 F HA 0.072 4.605 4.527 0.010 0.000 0.286 237 F C 2.060 177.690 175.800 -0.283 0.000 1.057 237 F CA 0.910 58.742 58.000 -0.282 0.000 1.365 237 F CB -0.517 38.270 39.000 -0.355 0.000 1.114 237 F HN 0.274 nan 8.300 nan 0.000 0.545 238 N N 0.780 119.374 118.700 -0.178 0.000 2.132 238 N HA -0.241 4.506 4.740 0.011 0.000 0.191 238 N C 1.685 177.156 175.510 -0.064 0.000 1.015 238 N CA 1.526 54.512 53.050 -0.108 0.000 0.864 238 N CB -0.229 38.259 38.487 0.001 0.000 1.006 238 N HN 0.168 nan 8.380 nan 0.000 0.430 239 I N -0.444 120.077 120.570 -0.081 0.000 2.286 239 I HA -0.125 4.052 4.170 0.011 0.000 0.245 239 I C 1.900 177.948 176.117 -0.116 0.000 1.104 239 I CA 0.368 61.616 61.300 -0.087 0.000 1.397 239 I CB -0.220 37.728 38.000 -0.087 0.000 1.072 239 I HN 0.243 nan 8.210 nan 0.000 0.417 240 L N -0.317 120.814 121.223 -0.154 0.000 2.079 240 L HA -0.204 4.143 4.340 0.011 0.000 0.210 240 L C 2.278 179.066 176.870 -0.136 0.000 1.081 240 L CA 1.875 56.616 54.840 -0.165 0.000 0.752 240 L CB -0.389 41.536 42.059 -0.223 0.000 0.896 240 L HN 0.052 nan 8.230 nan 0.000 0.433 241 V N -0.937 118.903 119.914 -0.124 0.000 2.426 241 V HA -0.158 3.969 4.120 0.011 0.000 0.242 241 V C 2.388 178.364 176.094 -0.197 0.000 1.036 241 V CA 1.432 63.639 62.300 -0.156 0.000 1.044 241 V CB -0.399 31.346 31.823 -0.130 0.000 0.688 241 V HN 0.534 nan 8.190 nan 0.000 0.462 242 E N -0.321 119.789 120.200 -0.150 0.000 2.331 242 E HA -0.221 4.136 4.350 0.011 0.000 0.199 242 E C 2.081 178.594 176.600 -0.145 0.000 1.008 242 E CA 1.511 57.823 56.400 -0.146 0.000 0.843 242 E CB 0.067 29.714 29.700 -0.088 0.000 0.761 242 E HN 0.551 nan 8.360 nan 0.000 0.507 243 T N 0.264 114.740 114.554 -0.130 0.000 2.814 243 T HA 0.003 4.360 4.350 0.011 0.000 0.254 243 T C 1.209 175.845 174.700 -0.108 0.000 1.037 243 T CA 0.454 62.490 62.100 -0.107 0.000 1.143 243 T CB -0.037 68.777 68.868 -0.091 0.000 0.866 243 T HN 0.138 nan 8.240 nan 0.000 0.431 244 N N 1.705 120.338 118.700 -0.111 0.000 2.542 244 N HA 0.166 4.912 4.740 0.011 0.000 0.234 244 N C -1.129 174.310 175.510 -0.119 0.000 1.257 244 N CA 0.154 53.160 53.050 -0.073 0.000 0.883 244 N CB 0.041 38.511 38.487 -0.028 0.000 1.197 244 N HN 0.181 nan 8.380 nan 0.000 0.488 245 L N 0.457 121.555 121.223 -0.209 0.000 2.556 245 L HA 0.472 4.819 4.340 0.011 0.000 0.257 245 L C -2.370 174.314 176.870 -0.311 0.000 0.955 245 L CA -1.683 52.932 54.840 -0.376 0.000 0.850 245 L CB 2.608 44.338 42.059 -0.547 0.000 1.398 245 L HN -0.058 nan 8.230 nan 0.000 0.412 246 P HA 0.294 nan 4.420 nan 0.000 0.281 246 P C -1.154 176.040 177.300 -0.178 0.000 1.281 246 P CA -0.614 62.371 63.100 -0.192 0.000 0.811 246 P CB 0.687 32.336 31.700 -0.084 0.000 1.154 247 K N 1.066 121.407 120.400 -0.099 0.000 2.155 247 K HA 0.157 4.483 4.320 0.011 0.000 0.240 247 K C 0.369 176.904 176.600 -0.109 0.000 1.193 247 K CA 0.120 56.348 56.287 -0.099 0.000 1.104 247 K CB -1.291 31.173 32.500 -0.059 0.000 1.558 247 K HN 0.519 nan 8.250 nan 0.000 0.313 248 T N -0.498 113.926 114.554 -0.216 0.000 2.940 248 T HA 0.146 4.502 4.350 0.011 0.000 0.309 248 T C -1.037 173.483 174.700 -0.301 0.000 1.056 248 T CA -0.931 60.928 62.100 -0.401 0.000 1.137 248 T CB 0.818 69.134 68.868 -0.919 0.000 0.976 248 T HN 0.250 nan 8.240 nan 0.000 0.547 249 P HA 0.183 nan 4.420 nan 0.000 0.261 249 P C -0.463 176.883 177.300 0.077 0.000 1.268 249 P CA -0.038 63.066 63.100 0.005 0.000 0.833 249 P CB -0.217 31.553 31.700 0.118 0.000 1.231 250 Y N -2.256 118.080 120.300 0.060 0.000 2.833 250 Y HA 0.788 5.345 4.550 0.011 0.000 0.319 250 Y C -0.195 175.752 175.900 0.077 0.000 1.254 250 Y CA -2.271 55.869 58.100 0.066 0.000 1.138 250 Y CB 0.135 38.636 38.460 0.069 0.000 1.352 250 Y HN -0.344 nan 8.280 nan 0.000 0.546 251 M N 2.228 122.026 119.600 0.330 0.000 2.205 251 M HA 0.432 4.918 4.480 0.011 0.000 0.344 251 M C -0.713 175.800 176.300 0.356 0.000 1.085 251 M CA -0.416 55.036 55.300 0.253 0.000 1.001 251 M CB 1.271 34.034 32.600 0.272 0.000 1.626 251 M HN 0.842 nan 8.290 nan 0.000 0.442 252 T N 2.956 117.661 114.554 0.251 0.000 2.748 252 T HA 0.068 4.424 4.350 0.011 0.000 0.304 252 T C 0.584 175.583 174.700 0.499 0.000 1.041 252 T CA -0.185 62.103 62.100 0.312 0.000 1.033 252 T CB 0.289 69.287 68.868 0.216 0.000 0.995 252 T HN 0.689 nan 8.240 nan 0.000 0.536 253 Y N 1.677 122.228 120.300 0.419 0.000 2.130 253 Y HA -0.079 4.477 4.550 0.011 0.000 0.287 253 Y C 2.728 178.948 175.900 0.533 0.000 1.124 253 Y CA 2.113 60.670 58.100 0.762 0.000 1.118 253 Y CB -1.170 37.724 38.460 0.723 0.000 0.994 253 Y HN 0.756 nan 8.280 nan 0.000 0.497 254 T N -1.326 113.443 114.554 0.359 0.000 2.962 254 T HA -0.030 4.327 4.350 0.011 0.000 0.270 254 T C 2.085 176.843 174.700 0.096 0.000 1.088 254 T CA 0.914 63.099 62.100 0.142 0.000 1.127 254 T CB -1.002 68.049 68.868 0.306 0.000 0.883 254 T HN 0.486 nan 8.240 nan 0.000 0.493 255 G N 1.033 109.923 108.800 0.150 0.000 2.443 255 G HA2 0.141 4.108 3.960 0.011 0.000 0.219 255 G HA3 0.141 4.108 3.960 0.011 0.000 0.219 255 G C 1.628 176.627 174.900 0.165 0.000 1.131 255 G CA 0.607 45.783 45.100 0.126 0.000 0.775 255 G HN 0.635 nan 8.290 nan 0.000 0.547 256 A N 1.718 124.634 122.820 0.159 0.000 1.823 256 A HA 0.094 4.420 4.320 0.011 0.000 0.214 256 A C 2.403 180.025 177.584 0.064 0.000 1.225 256 A CA 1.376 53.477 52.037 0.107 0.000 0.604 256 A CB -0.637 18.388 19.000 0.041 0.000 0.878 256 A HN 0.651 nan 8.150 nan 0.000 0.450 257 I N -2.224 118.272 120.570 -0.123 0.000 2.423 257 I HA -0.184 3.992 4.170 0.011 0.000 0.254 257 I C 2.149 178.266 176.117 -0.000 0.000 1.151 257 I CA 1.654 62.867 61.300 -0.146 0.000 1.421 257 I CB -0.320 37.500 38.000 -0.300 0.000 1.079 257 I HN 0.313 nan 8.210 nan 0.000 0.431 258 I N 0.098 120.704 120.570 0.061 0.000 2.546 258 I HA -0.212 3.964 4.170 0.011 0.000 0.255 258 I C 2.284 178.561 176.117 0.266 0.000 1.163 258 I CA 1.306 62.684 61.300 0.130 0.000 1.457 258 I CB 0.019 38.061 38.000 0.069 0.000 1.092 258 I HN 0.345 nan 8.210 nan 0.000 0.434 259 F N 0.534 120.580 119.950 0.159 0.000 2.220 259 F HA -0.128 4.406 4.527 0.012 0.000 0.290 259 F C 2.392 178.306 175.800 0.191 0.000 1.080 259 F CA 0.993 59.158 58.000 0.276 0.000 1.318 259 F CB -0.171 38.938 39.000 0.182 0.000 1.063 259 F HN -0.120 nan 8.300 nan 0.000 0.498 260 M N 0.532 120.318 119.600 0.311 0.000 2.192 260 M HA -0.230 4.256 4.480 0.011 0.000 0.259 260 M C 1.839 178.119 176.300 -0.033 0.000 1.071 260 M CA 1.612 56.986 55.300 0.124 0.000 1.082 260 M CB -0.491 32.108 32.600 -0.002 0.000 1.373 260 M HN 0.242 nan 8.290 nan 0.000 0.408 261 I N -0.089 120.444 120.570 -0.061 0.000 2.179 261 I HA -0.294 3.883 4.170 0.011 0.000 0.242 261 I C 2.184 178.222 176.117 -0.131 0.000 1.088 261 I CA 1.473 62.674 61.300 -0.165 0.000 1.357 261 I CB -1.896 35.921 38.000 -0.306 0.000 1.051 261 I HN 0.262 nan 8.210 nan 0.000 0.409 262 Y N 0.836 120.992 120.300 -0.239 0.000 2.173 262 Y HA -0.281 4.275 4.550 0.011 0.000 0.282 262 Y C 2.435 178.323 175.900 -0.021 0.000 1.192 262 Y CA 1.345 59.295 58.100 -0.249 0.000 1.176 262 Y CB -0.631 37.584 38.460 -0.409 0.000 0.969 262 Y HN 0.089 nan 8.280 nan 0.000 0.519 263 L N -1.937 119.381 121.223 0.159 0.000 2.027 263 L HA -0.201 4.146 4.340 0.011 0.000 0.206 263 L C 2.021 179.124 176.870 0.388 0.000 1.074 263 L CA 1.564 56.566 54.840 0.270 0.000 0.745 263 L CB -1.814 40.418 42.059 0.289 0.000 0.898 263 L HN 0.144 nan 8.230 nan 0.000 0.433 264 F N -1.773 118.198 119.950 0.036 0.000 2.722 264 F HA -0.133 4.401 4.527 0.011 0.000 0.298 264 F C 2.137 177.881 175.800 -0.093 0.000 1.175 264 F CA 0.269 58.205 58.000 -0.107 0.000 1.462 264 F CB -0.956 38.019 39.000 -0.043 0.000 1.111 264 F HN 0.073 nan 8.300 nan 0.000 0.592 265 Y N -2.752 117.627 120.300 0.132 0.000 2.441 265 Y HA -0.042 4.515 4.550 0.010 0.000 0.288 265 Y C 2.262 178.269 175.900 0.178 0.000 1.118 265 Y CA 0.504 58.659 58.100 0.091 0.000 1.215 265 Y CB -0.574 37.883 38.460 -0.005 0.000 1.118 265 Y HN -0.006 nan 8.280 nan 0.000 0.547 266 F N 0.386 120.477 119.950 0.235 0.000 2.084 266 F HA -0.189 4.346 4.527 0.013 0.000 0.296 266 F C 2.347 178.254 175.800 0.179 0.000 1.111 266 F CA 1.780 59.882 58.000 0.170 0.000 1.224 266 F CB -0.574 38.495 39.000 0.116 0.000 0.991 266 F HN -0.104 nan 8.300 nan 0.000 0.471 267 V N -1.237 118.847 119.914 0.284 0.000 2.809 267 V HA 0.022 4.148 4.120 0.011 0.000 0.256 267 V C 2.323 178.704 176.094 0.479 0.000 1.080 267 V CA 1.164 63.625 62.300 0.267 0.000 1.102 267 V CB -1.767 30.179 31.823 0.204 0.000 0.705 267 V HN 0.340 nan 8.190 nan 0.000 0.475 268 A N 0.803 123.941 122.820 0.530 0.000 1.845 268 A HA -0.114 4.213 4.320 0.011 0.000 0.215 268 A C 2.423 180.218 177.584 0.351 0.000 1.195 268 A CA 2.385 54.836 52.037 0.691 0.000 0.616 268 A CB -1.068 18.204 19.000 0.454 0.000 0.832 268 A HN 0.405 nan 8.150 nan 0.000 0.443 269 V N 0.402 120.427 119.914 0.184 0.000 2.287 269 V HA -0.281 3.846 4.120 0.011 0.000 0.248 269 V C 2.463 178.568 176.094 0.018 0.000 1.053 269 V CA 1.955 64.294 62.300 0.065 0.000 1.027 269 V CB -0.662 31.142 31.823 -0.032 0.000 0.646 269 V HN 0.528 nan 8.190 nan 0.000 0.447 270 I N -0.011 120.509 120.570 -0.084 0.000 2.113 270 I HA -0.279 3.897 4.170 0.011 0.000 0.242 270 I C 2.625 178.779 176.117 0.062 0.000 1.057 270 I CA 2.030 63.296 61.300 -0.056 0.000 1.314 270 I CB -1.180 36.800 38.000 -0.033 0.000 1.022 270 I HN 0.505 nan 8.210 nan 0.000 0.408 271 E N 1.015 121.298 120.200 0.139 0.000 2.007 271 E HA -0.177 4.179 4.350 0.011 0.000 0.194 271 E C 2.262 178.945 176.600 0.138 0.000 0.999 271 E CA 2.566 59.034 56.400 0.113 0.000 0.811 271 E CB -0.318 29.437 29.700 0.091 0.000 0.762 271 E HN 0.350 nan 8.360 nan 0.000 0.450 272 V N -0.277 119.769 119.914 0.219 0.000 2.380 272 V HA -0.226 3.900 4.120 0.011 0.000 0.251 272 V C 2.437 178.678 176.094 0.245 0.000 1.063 272 V CA 2.439 64.888 62.300 0.247 0.000 1.055 272 V CB -1.577 30.406 31.823 0.267 0.000 0.657 272 V HN 0.134 nan 8.190 nan 0.000 0.455 273 T N -0.532 114.151 114.554 0.216 0.000 2.788 273 T HA -0.082 4.274 4.350 0.011 0.000 0.268 273 T C 1.784 176.511 174.700 0.045 0.000 1.044 273 T CA 1.856 64.047 62.100 0.151 0.000 1.139 273 T CB -0.049 68.884 68.868 0.108 0.000 0.867 273 T HN 0.361 nan 8.240 nan 0.000 0.454 274 V N 0.892 120.845 119.914 0.065 0.000 3.307 274 V HA 0.121 4.248 4.120 0.011 0.000 0.253 274 V C 2.159 178.280 176.094 0.045 0.000 1.149 274 V CA 0.583 62.919 62.300 0.061 0.000 1.112 274 V CB -0.065 31.784 31.823 0.044 0.000 0.777 274 V HN 0.437 nan 8.190 nan 0.000 0.464 275 Q N -0.813 119.015 119.800 0.047 0.000 2.615 275 Q HA -0.241 4.106 4.340 0.011 0.000 0.220 275 Q C 1.462 177.490 176.000 0.047 0.000 0.981 275 Q CA 1.678 57.501 55.803 0.032 0.000 0.939 275 Q CB 0.015 28.779 28.738 0.045 0.000 0.982 275 Q HN 0.869 nan 8.270 nan 0.000 0.550 276 H N -1.900 117.104 119.070 -0.109 0.000 2.067 276 H HA 0.016 4.577 4.556 0.008 0.000 0.220 276 H C 0.549 175.812 175.328 -0.107 0.000 0.883 276 H CA 0.138 56.078 56.048 -0.179 0.000 1.042 276 H CB -0.241 29.243 29.762 -0.464 0.000 1.305 276 H HN 0.221 nan 8.280 nan 0.000 0.430 277 Y N 0.397 120.637 120.300 -0.099 0.000 2.751 277 Y HA 0.011 4.568 4.550 0.010 0.000 0.310 277 Y C 1.010 176.848 175.900 -0.103 0.000 1.176 277 Y CA 0.732 58.769 58.100 -0.106 0.000 1.360 277 Y CB 0.138 38.571 38.460 -0.045 0.000 0.999 277 Y HN 0.325 nan 8.280 nan 0.000 0.532 278 L N -0.999 120.163 121.223 -0.102 0.000 3.039 278 L HA 0.236 4.583 4.340 0.011 0.000 0.269 278 L C 1.474 178.255 176.870 -0.147 0.000 1.169 278 L CA 0.281 55.048 54.840 -0.121 0.000 0.986 278 L CB 0.133 42.165 42.059 -0.046 0.000 1.377 278 L HN -0.092 nan 8.230 nan 0.000 0.575 279 K N -1.218 119.073 120.400 -0.182 0.000 2.367 279 K HA 0.105 4.432 4.320 0.011 0.000 0.195 279 K C 1.585 178.046 176.600 -0.232 0.000 1.060 279 K CA 1.024 57.206 56.287 -0.175 0.000 1.022 279 K CB 0.629 33.050 32.500 -0.132 0.000 0.894 279 K HN 0.258 nan 8.250 nan 0.000 0.540 280 V N -0.954 118.760 119.914 -0.334 0.000 2.599 280 V HA 0.102 4.229 4.120 0.011 0.000 0.245 280 V C 0.366 176.290 176.094 -0.283 0.000 1.046 280 V CA 0.214 62.323 62.300 -0.319 0.000 1.065 280 V CB -0.178 31.416 31.823 -0.383 0.000 0.703 280 V HN 0.014 nan 8.190 nan 0.000 0.464 281 E N 2.247 122.237 120.200 -0.350 0.000 2.328 281 E HA 0.162 4.518 4.350 0.011 0.000 0.265 281 E C 0.097 176.576 176.600 -0.203 0.000 1.057 281 E CA 0.208 56.422 56.400 -0.310 0.000 0.916 281 E CB 1.090 30.560 29.700 -0.383 0.000 0.993 281 E HN 0.387 nan 8.360 nan 0.000 0.446 282 S N 3.358 118.964 115.700 -0.155 0.000 3.944 282 S HA -0.055 4.421 4.470 0.011 0.000 0.215 282 S C 0.679 175.218 174.600 -0.102 0.000 1.220 282 S CA 0.437 58.567 58.200 -0.117 0.000 0.950 282 S CB -0.316 62.829 63.200 -0.092 0.000 1.615 282 S HN 0.390 nan 8.310 nan 0.000 0.466 283 Q N 1.741 121.476 119.800 -0.108 0.000 2.141 283 Q HA 0.201 4.548 4.340 0.011 0.000 0.295 283 Q C -2.249 173.699 176.000 -0.085 0.000 0.870 283 Q CA -1.141 54.607 55.803 -0.091 0.000 1.096 283 Q CB 0.536 29.218 28.738 -0.094 0.000 1.288 283 Q HN 0.272 nan 8.270 nan 0.000 0.418 284 P HA -0.119 nan 4.420 nan 0.000 0.226 284 P C 0.969 178.229 177.300 -0.068 0.000 1.146 284 P CA 1.243 64.298 63.100 -0.074 0.000 0.773 284 P CB 0.147 31.808 31.700 -0.065 0.000 0.772 285 A N 0.318 123.099 122.820 -0.065 0.000 1.863 285 A HA -0.318 4.009 4.320 0.011 0.000 0.218 285 A C 2.388 179.930 177.584 -0.069 0.000 1.233 285 A CA 2.485 54.485 52.037 -0.062 0.000 0.655 285 A CB -1.245 17.720 19.000 -0.057 0.000 0.839 285 A HN 0.048 nan 8.150 nan 0.000 0.454 286 R N -0.801 119.657 120.500 -0.070 0.000 2.062 286 R HA 0.048 4.395 4.340 0.011 0.000 0.231 286 R C 2.472 178.721 176.300 -0.085 0.000 1.136 286 R CA 1.789 57.844 56.100 -0.075 0.000 0.948 286 R CB -0.971 29.290 30.300 -0.067 0.000 0.845 286 R HN 0.504 nan 8.270 nan 0.000 0.430 287 A N 0.365 123.137 122.820 -0.080 0.000 1.869 287 A HA -0.217 4.109 4.320 0.011 0.000 0.218 287 A C 2.193 179.718 177.584 -0.098 0.000 1.203 287 A CA 2.273 54.262 52.037 -0.080 0.000 0.638 287 A CB -1.296 17.664 19.000 -0.067 0.000 0.831 287 A HN 0.460 nan 8.150 nan 0.000 0.450 288 A N -1.530 121.234 122.820 -0.093 0.000 2.239 288 A HA 0.214 4.541 4.320 0.011 0.000 0.209 288 A C 2.107 179.611 177.584 -0.134 0.000 1.171 288 A CA 1.525 53.497 52.037 -0.108 0.000 0.768 288 A CB -0.511 18.439 19.000 -0.083 0.000 0.790 288 A HN 0.490 nan 8.150 nan 0.000 0.478 289 S N -0.630 114.992 115.700 -0.130 0.000 2.398 289 S HA 0.067 4.544 4.470 0.011 0.000 0.220 289 S C 1.832 176.319 174.600 -0.188 0.000 1.046 289 S CA 0.609 58.723 58.200 -0.143 0.000 0.953 289 S CB -0.307 62.826 63.200 -0.112 0.000 0.856 289 S HN 0.511 nan 8.310 nan 0.000 0.506 290 I N 1.590 122.051 120.570 -0.182 0.000 2.099 290 I HA -0.223 3.954 4.170 0.011 0.000 0.239 290 I C 2.440 178.346 176.117 -0.352 0.000 1.066 290 I CA 1.695 62.855 61.300 -0.234 0.000 1.324 290 I CB -0.847 37.044 38.000 -0.182 0.000 1.037 290 I HN 0.343 nan 8.210 nan 0.000 0.401 291 T N 0.272 114.640 114.554 -0.309 0.000 2.699 291 T HA -0.220 4.136 4.350 0.011 0.000 0.268 291 T C 2.066 176.445 174.700 -0.535 0.000 1.036 291 T CA 1.071 62.936 62.100 -0.393 0.000 1.147 291 T CB -0.305 68.439 68.868 -0.207 0.000 0.862 291 T HN 0.178 nan 8.240 nan 0.000 0.446 292 R N 1.111 121.364 120.500 -0.411 0.000 2.105 292 R HA 0.063 4.410 4.340 0.011 0.000 0.239 292 R C 2.608 178.629 176.300 -0.464 0.000 1.135 292 R CA 1.581 57.428 56.100 -0.422 0.000 0.967 292 R CB -0.988 29.144 30.300 -0.279 0.000 0.861 292 R HN 0.482 nan 8.270 nan 0.000 0.442 293 A N -0.006 122.552 122.820 -0.437 0.000 1.855 293 A HA -0.099 4.228 4.320 0.011 0.000 0.215 293 A C 2.237 179.470 177.584 -0.584 0.000 1.191 293 A CA 1.767 53.556 52.037 -0.415 0.000 0.613 293 A CB -0.595 18.208 19.000 -0.329 0.000 0.829 293 A HN 0.366 nan 8.150 nan 0.000 0.442 294 S N 0.246 115.405 115.700 -0.901 0.000 2.440 294 S HA -0.195 4.281 4.470 0.011 0.000 0.240 294 S C 1.715 175.587 174.600 -1.214 0.000 1.014 294 S CA 1.390 58.734 58.200 -1.428 0.000 0.980 294 S CB -0.409 61.303 63.200 -2.479 0.000 0.775 294 S HN 0.605 nan 8.310 nan 0.000 0.499 295 R N 0.023 119.958 120.500 -0.941 0.000 2.341 295 R HA 0.094 4.441 4.340 0.011 0.000 0.213 295 R C 1.068 177.233 176.300 -0.226 0.000 1.082 295 R CA 0.607 56.390 56.100 -0.528 0.000 1.017 295 R CB -0.115 29.648 30.300 -0.895 0.000 0.860 295 R HN 0.344 nan 8.270 nan 0.000 0.473 296 I N -1.393 119.005 120.570 -0.287 0.000 3.878 296 I HA 0.125 4.302 4.170 0.011 0.000 0.273 296 I C 2.099 178.146 176.117 -0.117 0.000 1.165 296 I CA 0.533 61.745 61.300 -0.146 0.000 1.360 296 I CB -1.087 36.839 38.000 -0.124 0.000 1.539 296 I HN -0.014 nan 8.210 nan 0.000 0.447 297 A N 1.370 124.085 122.820 -0.175 0.000 1.896 297 A HA -0.267 4.060 4.320 0.011 0.000 0.220 297 A C 2.324 179.983 177.584 0.125 0.000 1.206 297 A CA 2.013 54.016 52.037 -0.056 0.000 0.647 297 A CB -1.272 17.646 19.000 -0.136 0.000 0.828 297 A HN 0.365 nan 8.150 nan 0.000 0.455 298 F N -0.014 119.775 119.950 -0.269 0.000 2.014 298 F HA -0.127 4.407 4.527 0.012 0.000 0.295 298 F C -0.027 175.692 175.800 -0.135 0.000 1.145 298 F CA 1.350 59.170 58.000 -0.301 0.000 1.178 298 F CB -1.300 37.404 39.000 -0.493 0.000 0.972 298 F HN 0.191 nan 8.300 nan 0.000 0.476 299 P HA -0.158 nan 4.420 nan 0.000 0.216 299 P C 1.669 179.167 177.300 0.330 0.000 1.150 299 P CA 1.351 64.535 63.100 0.140 0.000 0.843 299 P CB -0.093 31.615 31.700 0.012 0.000 0.787 300 V N -0.417 119.618 119.914 0.202 0.000 2.270 300 V HA -0.189 3.938 4.120 0.011 0.000 0.245 300 V C 2.413 178.665 176.094 0.263 0.000 1.043 300 V CA 1.858 64.273 62.300 0.192 0.000 1.014 300 V CB -1.356 30.530 31.823 0.104 0.000 0.645 300 V HN -0.055 nan 8.190 nan 0.000 0.447 301 V N -0.524 119.563 119.914 0.288 0.000 2.867 301 V HA -0.244 3.883 4.120 0.011 0.000 0.260 301 V C 2.020 178.457 176.094 0.571 0.000 1.099 301 V CA 2.053 64.550 62.300 0.327 0.000 1.122 301 V CB -0.954 30.995 31.823 0.210 0.000 0.708 301 V HN 0.547 nan 8.190 nan 0.000 0.490 302 F N 0.525 120.829 119.950 0.590 0.000 2.094 302 F HA -0.035 4.499 4.527 0.012 0.000 0.291 302 F C 2.089 178.010 175.800 0.201 0.000 1.109 302 F CA 1.703 59.955 58.000 0.419 0.000 1.221 302 F CB -0.257 39.071 39.000 0.546 0.000 1.014 302 F HN 0.064 nan 8.300 nan 0.000 0.473 303 L N -0.201 121.231 121.223 0.349 0.000 2.187 303 L HA -0.189 4.158 4.340 0.011 0.000 0.213 303 L C 2.071 178.969 176.870 0.046 0.000 1.100 303 L CA 1.143 56.078 54.840 0.158 0.000 0.765 303 L CB -0.405 41.794 42.059 0.232 0.000 0.904 303 L HN 0.334 nan 8.230 nan 0.000 0.437 304 L N -0.289 120.990 121.223 0.093 0.000 2.023 304 L HA -0.063 4.283 4.340 0.011 0.000 0.205 304 L C 2.578 179.456 176.870 0.013 0.000 1.073 304 L CA 1.818 56.693 54.840 0.058 0.000 0.745 304 L CB -0.566 41.551 42.059 0.096 0.000 0.900 304 L HN 0.255 nan 8.230 nan 0.000 0.435 305 A N -1.312 121.516 122.820 0.013 0.000 2.119 305 A HA -0.151 4.176 4.320 0.011 0.000 0.217 305 A C 1.958 179.442 177.584 -0.166 0.000 1.153 305 A CA 1.644 53.660 52.037 -0.035 0.000 0.692 305 A CB -0.697 18.325 19.000 0.037 0.000 0.799 305 A HN 0.547 nan 8.150 nan 0.000 0.458 306 N N -0.480 118.061 118.700 -0.265 0.000 2.305 306 N HA 0.108 4.855 4.740 0.011 0.000 0.179 306 N C 1.445 176.892 175.510 -0.104 0.000 1.019 306 N CA 0.788 53.672 53.050 -0.277 0.000 0.869 306 N CB -0.181 38.055 38.487 -0.418 0.000 1.000 306 N HN 0.417 nan 8.380 nan 0.000 0.431 307 I N 0.502 121.033 120.570 -0.065 0.000 2.361 307 I HA -0.209 3.968 4.170 0.011 0.000 0.251 307 I C 1.153 177.292 176.117 0.037 0.000 1.133 307 I CA 0.514 61.807 61.300 -0.010 0.000 1.413 307 I CB -0.003 37.986 38.000 -0.018 0.000 1.073 307 I HN 0.200 nan 8.210 nan 0.000 0.424 308 I N -0.447 120.131 120.570 0.013 0.000 2.233 308 I HA -0.210 3.967 4.170 0.011 0.000 0.243 308 I C 2.350 178.513 176.117 0.077 0.000 1.093 308 I CA 1.415 62.748 61.300 0.055 0.000 1.380 308 I CB -1.144 36.871 38.000 0.025 0.000 1.067 308 I HN 0.161 nan 8.210 nan 0.000 0.413 309 L N 1.045 122.259 121.223 -0.014 0.000 1.988 309 L HA -0.074 4.273 4.340 0.011 0.000 0.207 309 L C 2.676 179.553 176.870 0.012 0.000 1.071 309 L CA 2.153 56.942 54.840 -0.084 0.000 0.744 309 L CB -1.063 40.901 42.059 -0.158 0.000 0.893 309 L HN 0.220 nan 8.230 nan 0.000 0.433 310 A N -0.706 122.172 122.820 0.098 0.000 1.881 310 A HA -0.374 3.952 4.320 0.011 0.000 0.219 310 A C 2.335 179.983 177.584 0.107 0.000 1.215 310 A CA 2.507 54.611 52.037 0.113 0.000 0.648 310 A CB -1.478 17.500 19.000 -0.037 0.000 0.832 310 A HN 0.531 nan 8.150 nan 0.000 0.455 311 F N -0.170 119.786 119.950 0.010 0.000 2.202 311 F HA -0.121 4.413 4.527 0.011 0.000 0.301 311 F C 1.691 177.583 175.800 0.153 0.000 1.082 311 F CA 1.620 59.661 58.000 0.069 0.000 1.313 311 F CB -0.187 38.834 39.000 0.035 0.000 1.024 311 F HN 0.191 nan 8.300 nan 0.000 0.495 312 L N -0.809 120.446 121.223 0.053 0.000 2.362 312 L HA -0.105 4.242 4.340 0.011 0.000 0.219 312 L C 1.355 178.335 176.870 0.183 0.000 1.134 312 L CA 1.547 56.374 54.840 -0.020 0.000 0.807 312 L CB -0.998 41.028 42.059 -0.054 0.000 0.927 312 L HN 0.145 nan 8.230 nan 0.000 0.447 313 F N -2.800 117.247 119.950 0.161 0.000 2.514 313 F HA 0.151 4.685 4.527 0.011 0.000 0.281 313 F C 1.900 177.824 175.800 0.207 0.000 1.060 313 F CA 0.281 58.437 58.000 0.259 0.000 1.397 313 F CB -0.600 38.684 39.000 0.473 0.000 1.129 313 F HN -0.066 nan 8.300 nan 0.000 0.620 314 F N -0.073 119.900 119.950 0.037 0.000 2.274 314 F HA 0.265 4.799 4.527 0.011 0.000 0.288 314 F C 2.621 178.349 175.800 -0.119 0.000 1.069 314 F CA 0.914 58.864 58.000 -0.083 0.000 1.343 314 F CB -1.506 37.407 39.000 -0.144 0.000 1.089 314 F HN -0.075 nan 8.300 nan 0.000 0.517 315 G N -0.919 107.885 108.800 0.008 0.000 2.498 315 G HA2 -0.156 3.811 3.960 0.011 0.000 0.219 315 G HA3 -0.156 3.811 3.960 0.011 0.000 0.219 315 G C 0.300 175.058 174.900 -0.237 0.000 1.119 315 G CA 0.503 45.509 45.100 -0.157 0.000 0.766 315 G HN 0.218 nan 8.290 nan 0.000 0.552 316 F N 0.000 119.714 119.950 -0.394 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.852 58.000 -0.247 0.000 1.383 316 F CB 0.000 38.835 39.000 -0.276 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574