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_E 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 0.000 177.185 177.300 -0.192 0.000 1.155 7 P CA 0.000 63.127 63.100 0.044 0.000 0.800 7 P CB 0.000 31.743 31.700 0.072 0.000 0.726 8 P HA 0.277 nan 4.420 nan 0.000 0.277 8 P C -2.451 174.328 177.300 -0.868 0.000 1.240 8 P CA -1.644 60.553 63.100 -1.505 0.000 0.798 8 P CB -0.191 30.893 31.700 -1.026 0.000 0.979 9 P HA 0.221 nan 4.420 nan 0.000 0.276 9 P C 0.035 177.164 177.300 -0.285 0.000 1.253 9 P CA -0.035 62.827 63.100 -0.397 0.000 0.766 9 P CB 0.265 31.821 31.700 -0.239 0.000 0.845 10 I N 2.663 123.124 120.570 -0.182 0.000 2.577 10 I HA 0.105 4.283 4.170 0.012 0.000 0.299 10 I C 1.322 177.381 176.117 -0.096 0.000 1.157 10 I CA -0.117 61.104 61.300 -0.132 0.000 1.418 10 I CB -0.401 37.542 38.000 -0.095 0.000 1.467 10 I HN 0.352 nan 8.210 nan 0.000 0.624 11 A N 5.385 128.145 122.820 -0.100 0.000 2.301 11 A HA 0.383 4.710 4.320 0.012 0.000 0.287 11 A C 0.649 178.204 177.584 -0.049 0.000 1.274 11 A CA -0.370 51.628 52.037 -0.064 0.000 0.865 11 A CB 0.411 19.373 19.000 -0.063 0.000 1.324 11 A HN 0.678 nan 8.150 nan 0.000 0.508 12 D N -1.403 118.976 120.400 -0.034 0.000 2.498 12 D HA 0.226 4.873 4.640 0.012 0.000 0.223 12 D C -0.144 176.141 176.300 -0.025 0.000 1.125 12 D CA 0.273 54.256 54.000 -0.028 0.000 0.835 12 D CB 0.764 41.552 40.800 -0.020 0.000 1.086 12 D HN 0.410 nan 8.370 nan 0.000 0.510 13 E N -0.010 120.175 120.200 -0.024 0.000 2.456 13 E HA 0.366 4.724 4.350 0.012 0.000 0.278 13 E C -2.692 173.895 176.600 -0.022 0.000 1.034 13 E CA -1.953 54.435 56.400 -0.021 0.000 0.846 13 E CB 0.912 30.604 29.700 -0.014 0.000 1.460 13 E HN -0.305 nan 8.360 nan 0.000 0.463 14 P HA -0.036 nan 4.420 nan 0.000 0.251 14 P C -0.255 177.045 177.300 -0.001 0.000 1.154 14 P CA 0.138 63.230 63.100 -0.014 0.000 0.805 14 P CB -0.157 31.537 31.700 -0.010 0.000 0.759 15 L N 4.897 126.117 121.223 -0.004 0.000 2.500 15 L HA 0.108 4.455 4.340 0.012 0.000 0.272 15 L C 0.111 177.014 176.870 0.055 0.000 1.149 15 L CA 0.810 55.666 54.840 0.027 0.000 0.897 15 L CB -0.188 41.876 42.059 0.009 0.000 1.178 15 L HN 0.223 nan 8.230 nan 0.000 0.473 16 T N 4.804 119.403 114.554 0.076 0.000 2.884 16 T HA 0.379 4.737 4.350 0.012 0.000 0.298 16 T C -0.233 174.551 174.700 0.140 0.000 0.998 16 T CA -0.292 61.859 62.100 0.084 0.000 1.124 16 T CB 0.886 69.799 68.868 0.074 0.000 0.931 16 T HN 0.427 nan 8.240 nan 0.000 0.531 17 V N 5.207 125.193 119.914 0.120 0.000 2.384 17 V HA 0.321 4.448 4.120 0.012 0.000 0.287 17 V C 0.103 176.288 176.094 0.151 0.000 1.020 17 V CA -1.087 61.309 62.300 0.160 0.000 0.850 17 V CB 1.428 33.295 31.823 0.073 0.000 0.987 17 V HN 0.787 nan 8.190 nan 0.000 0.436 18 N N 3.545 122.360 118.700 0.192 0.000 2.414 18 N HA 0.331 5.079 4.740 0.012 0.000 0.256 18 N C 0.255 175.871 175.510 0.177 0.000 1.029 18 N CA -0.129 53.016 53.050 0.158 0.000 0.948 18 N CB 2.022 40.592 38.487 0.138 0.000 1.102 18 N HN 0.833 nan 8.380 nan 0.000 0.496 19 T N -1.104 113.553 114.554 0.172 0.000 2.897 19 T HA 0.824 5.182 4.350 0.012 0.000 0.278 19 T C 0.476 175.321 174.700 0.241 0.000 0.981 19 T CA -0.937 61.286 62.100 0.204 0.000 0.973 19 T CB 1.947 70.946 68.868 0.219 0.000 1.092 19 T HN 0.458 nan 8.240 nan 0.000 0.543 20 G N 0.306 109.247 108.800 0.236 0.000 2.174 20 G HA2 0.450 4.417 3.960 0.012 0.000 0.312 20 G HA3 0.450 4.417 3.960 0.012 0.000 0.312 20 G C -1.360 173.647 174.900 0.179 0.000 1.663 20 G CA -0.954 44.290 45.100 0.239 0.000 0.920 20 G HN 0.858 nan 8.290 nan 0.000 0.664 21 I N 1.953 122.581 120.570 0.097 0.000 2.378 21 I HA 0.325 4.503 4.170 0.012 0.000 0.291 21 I C -0.842 175.549 176.117 0.456 0.000 0.992 21 I CA -1.008 60.441 61.300 0.248 0.000 1.154 21 I CB 2.023 40.078 38.000 0.091 0.000 1.315 21 I HN 0.569 nan 8.210 nan 0.000 0.448 22 Y N 7.503 128.005 120.300 0.338 0.000 2.841 22 Y HA 0.438 4.995 4.550 0.012 0.000 0.329 22 Y C -0.087 175.854 175.900 0.068 0.000 1.062 22 Y CA -0.717 57.540 58.100 0.262 0.000 1.281 22 Y CB 0.415 39.072 38.460 0.328 0.000 1.147 22 Y HN 0.394 nan 8.280 nan 0.000 0.521 23 L N 6.792 127.898 121.223 -0.194 0.000 2.737 23 L HA -0.165 4.182 4.340 0.012 0.000 0.279 23 L C 0.840 177.496 176.870 -0.356 0.000 1.200 23 L CA 0.873 55.509 54.840 -0.339 0.000 0.952 23 L CB 0.123 41.898 42.059 -0.473 0.000 1.240 23 L HN 0.744 nan 8.230 nan 0.000 0.486 24 I N 0.656 121.083 120.570 -0.239 0.000 3.039 24 I HA 0.118 4.296 4.170 0.012 0.000 0.270 24 I C 0.772 176.821 176.117 -0.112 0.000 1.150 24 I CA 0.557 61.757 61.300 -0.167 0.000 1.448 24 I CB 0.278 38.139 38.000 -0.230 0.000 1.197 24 I HN 0.555 nan 8.210 nan 0.000 0.450 25 E N -0.089 120.060 120.200 -0.085 0.000 2.317 25 E HA 0.452 4.810 4.350 0.012 0.000 0.270 25 E C -1.670 175.001 176.600 0.118 0.000 0.885 25 E CA -0.414 56.018 56.400 0.054 0.000 0.760 25 E CB 2.925 32.679 29.700 0.090 0.000 1.227 25 E HN -0.025 nan 8.360 nan 0.000 0.434 26 C N 2.285 121.714 119.300 0.214 0.000 2.712 26 C HA 0.871 5.338 4.460 0.012 0.000 0.308 26 C C -1.281 173.903 174.990 0.324 0.000 1.201 26 C CA -0.450 58.649 59.018 0.135 0.000 1.554 26 C CB 0.177 27.917 27.740 0.001 0.000 2.117 26 C HN 0.809 nan 8.230 nan 0.000 0.480 27 Y N -1.181 119.122 120.300 0.005 0.000 2.960 27 Y HA 0.456 5.013 4.550 0.012 0.000 0.361 27 Y C 0.301 176.195 175.900 -0.010 0.000 1.318 27 Y CA -0.604 57.465 58.100 -0.052 0.000 1.103 27 Y CB -0.174 38.235 38.460 -0.085 0.000 1.650 27 Y HN 0.452 nan 8.280 nan 0.000 0.436 28 S N 0.703 116.496 115.700 0.156 0.000 3.348 28 S HA -0.240 4.237 4.470 0.012 0.000 0.366 28 S C -0.260 174.370 174.600 0.051 0.000 0.953 28 S CA 0.894 59.153 58.200 0.098 0.000 1.255 28 S CB -1.247 62.042 63.200 0.148 0.000 0.906 28 S HN 0.681 nan 8.310 nan 0.000 0.495 29 L N 1.929 123.185 121.223 0.056 0.000 2.565 29 L HA 0.124 4.471 4.340 0.012 0.000 0.275 29 L C 0.246 177.201 176.870 0.142 0.000 1.137 29 L CA 0.095 54.969 54.840 0.057 0.000 0.915 29 L CB 0.361 42.342 42.059 -0.131 0.000 1.232 29 L HN 0.110 nan 8.230 nan 0.000 0.473 30 D N 3.647 124.128 120.400 0.136 0.000 2.456 30 D HA 0.088 4.735 4.640 0.012 0.000 0.219 30 D C 0.652 177.081 176.300 0.214 0.000 1.126 30 D CA -0.283 53.810 54.000 0.155 0.000 0.890 30 D CB 1.167 42.030 40.800 0.105 0.000 1.025 30 D HN 0.602 nan 8.370 nan 0.000 0.511 31 D N 2.173 122.753 120.400 0.300 0.000 2.106 31 D HA -0.183 4.464 4.640 0.012 0.000 0.191 31 D C 1.821 178.307 176.300 0.310 0.000 0.997 31 D CA 1.096 55.365 54.000 0.449 0.000 0.834 31 D CB 0.393 41.500 40.800 0.512 0.000 0.956 31 D HN 0.278 nan 8.370 nan 0.000 0.448 32 K N 0.267 120.753 120.400 0.143 0.000 2.044 32 K HA -0.106 4.221 4.320 0.012 0.000 0.210 32 K C 2.068 178.729 176.600 0.102 0.000 1.049 32 K CA 1.328 57.651 56.287 0.060 0.000 0.927 32 K CB -0.365 32.151 32.500 0.027 0.000 0.713 32 K HN 0.166 nan 8.250 nan 0.000 0.443 33 A N 0.617 123.506 122.820 0.116 0.000 2.016 33 A HA -0.071 4.256 4.320 0.012 0.000 0.217 33 A C 0.174 177.836 177.584 0.129 0.000 1.162 33 A CA 0.603 52.700 52.037 0.100 0.000 0.662 33 A CB -0.003 19.042 19.000 0.075 0.000 0.812 33 A HN 0.448 nan 8.150 nan 0.000 0.450 34 E N 0.080 120.390 120.200 0.183 0.000 2.340 34 E HA -0.156 4.201 4.350 0.012 0.000 0.240 34 E C 0.021 176.708 176.600 0.144 0.000 1.154 34 E CA 0.785 57.298 56.400 0.188 0.000 0.717 34 E CB -2.526 27.289 29.700 0.192 0.000 1.250 34 E HN 0.848 nan 8.360 nan 0.000 0.386 35 T N -2.091 112.547 114.554 0.139 0.000 2.841 35 T HA 0.830 5.188 4.350 0.012 0.000 0.296 35 T C -0.669 174.144 174.700 0.188 0.000 1.166 35 T CA -0.770 61.402 62.100 0.120 0.000 1.007 35 T CB 2.362 71.242 68.868 0.020 0.000 1.253 35 T HN 0.380 nan 8.240 nan 0.000 0.511 36 F N -1.421 118.452 119.950 -0.129 0.000 2.693 36 F HA 0.833 5.367 4.527 0.012 0.000 0.309 36 F C -1.622 174.009 175.800 -0.281 0.000 1.129 36 F CA -1.383 56.491 58.000 -0.211 0.000 0.948 36 F CB 1.292 40.132 39.000 -0.266 0.000 1.315 36 F HN 0.697 nan 8.300 nan 0.000 0.447 37 K N 1.945 122.029 120.400 -0.527 0.000 2.206 37 K HA 0.725 5.053 4.320 0.012 0.000 0.264 37 K C -1.495 174.521 176.600 -0.974 0.000 0.967 37 K CA -1.127 54.674 56.287 -0.811 0.000 0.844 37 K CB 2.396 34.435 32.500 -0.769 0.000 1.099 37 K HN 0.657 nan 8.250 nan 0.000 0.441 38 V N 2.717 122.235 119.914 -0.660 0.000 2.709 38 V HA 0.460 4.587 4.120 0.012 0.000 0.308 38 V C -1.653 174.251 176.094 -0.317 0.000 1.062 38 V CA -0.647 61.416 62.300 -0.396 0.000 0.901 38 V CB 1.946 33.639 31.823 -0.216 0.000 1.003 38 V HN 0.843 nan 8.190 nan 0.000 0.425 39 N N 4.811 123.386 118.700 -0.208 0.000 2.342 39 N HA 0.895 5.642 4.740 0.012 0.000 0.293 39 N C -0.828 174.413 175.510 -0.449 0.000 1.026 39 N CA 0.347 53.201 53.050 -0.327 0.000 0.857 39 N CB 1.992 40.420 38.487 -0.098 0.000 1.256 39 N HN 1.197 nan 8.380 nan 0.000 0.484 40 A N 1.868 124.245 122.820 -0.737 0.000 2.586 40 A HA 0.551 4.878 4.320 0.012 0.000 0.291 40 A C -1.686 175.709 177.584 -0.315 0.000 1.062 40 A CA -0.651 51.070 52.037 -0.527 0.000 0.666 40 A CB 0.396 19.153 19.000 -0.404 0.000 1.281 40 A HN 0.384 nan 8.150 nan 0.000 0.421 41 F N 0.164 120.160 119.950 0.078 0.000 2.399 41 F HA 0.581 5.116 4.527 0.012 0.000 0.342 41 F C 0.184 176.212 175.800 0.380 0.000 1.106 41 F CA -0.708 57.413 58.000 0.201 0.000 1.196 41 F CB 1.583 40.697 39.000 0.189 0.000 1.163 41 F HN 0.391 nan 8.300 nan 0.000 0.547 42 L N 2.992 124.558 121.223 0.572 0.000 2.342 42 L HA 0.481 4.828 4.340 0.012 0.000 0.276 42 L C -0.736 176.265 176.870 0.219 0.000 0.997 42 L CA -0.186 54.898 54.840 0.407 0.000 0.838 42 L CB 1.171 43.464 42.059 0.390 0.000 1.224 42 L HN 0.417 nan 8.230 nan 0.000 0.416 43 S N 6.160 121.978 115.700 0.197 0.000 2.433 43 S HA 0.770 5.247 4.470 0.012 0.000 0.310 43 S C -0.392 174.346 174.600 0.231 0.000 1.097 43 S CA -0.487 57.799 58.200 0.143 0.000 1.103 43 S CB 0.917 64.177 63.200 0.100 0.000 0.992 43 S HN 0.551 nan 8.310 nan 0.000 0.469 44 L N 2.437 123.862 121.223 0.337 0.000 2.323 44 L HA 0.840 5.188 4.340 0.012 0.000 0.265 44 L C -0.064 177.036 176.870 0.383 0.000 1.012 44 L CA -0.542 54.532 54.840 0.389 0.000 0.820 44 L CB 2.187 44.529 42.059 0.472 0.000 1.334 44 L HN 0.805 nan 8.230 nan 0.000 0.427 45 S N -0.003 115.949 115.700 0.420 0.000 2.567 45 S HA 0.772 5.249 4.470 0.012 0.000 0.270 45 S C -2.028 172.872 174.600 0.499 0.000 1.152 45 S CA -0.817 57.572 58.200 0.314 0.000 0.835 45 S CB 1.673 64.941 63.200 0.113 0.000 1.115 45 S HN 0.796 nan 8.310 nan 0.000 0.459 46 W N 0.739 122.082 121.300 0.073 0.000 3.499 46 W HA 0.554 5.222 4.660 0.012 0.000 0.288 46 W C -1.736 174.816 176.519 0.056 0.000 1.258 46 W CA -0.862 56.529 57.345 0.078 0.000 1.203 46 W CB 0.451 29.992 29.460 0.135 0.000 1.325 46 W HN 0.918 nan 8.180 nan 0.000 0.564 47 K N 2.149 122.647 120.400 0.163 0.000 2.292 47 K HA 0.220 4.547 4.320 0.012 0.000 0.290 47 K C -0.607 176.078 176.600 0.141 0.000 1.083 47 K CA -0.120 56.194 56.287 0.045 0.000 0.918 47 K CB 1.182 33.703 32.500 0.035 0.000 1.089 47 K HN 0.434 nan 8.250 nan 0.000 0.473 48 D N 4.779 125.203 120.400 0.040 0.000 2.772 48 D HA 0.076 4.724 4.640 0.012 0.000 0.273 48 D C 1.073 177.367 176.300 -0.009 0.000 1.233 48 D CA -0.693 53.373 54.000 0.111 0.000 0.984 48 D CB 0.406 41.333 40.800 0.212 0.000 1.000 48 D HN 0.664 nan 8.370 nan 0.000 0.514 49 R N 0.770 121.262 120.500 -0.014 0.000 2.244 49 R HA -0.189 4.158 4.340 0.012 0.000 0.252 49 R C 1.720 178.000 176.300 -0.033 0.000 1.177 49 R CA 0.688 56.769 56.100 -0.032 0.000 1.004 49 R CB -0.346 29.942 30.300 -0.019 0.000 0.873 49 R HN 0.171 nan 8.270 nan 0.000 0.469 50 R N 1.611 122.096 120.500 -0.026 0.000 2.249 50 R HA -0.032 4.315 4.340 0.012 0.000 0.230 50 R C 1.186 177.473 176.300 -0.021 0.000 1.121 50 R CA 1.241 57.328 56.100 -0.022 0.000 0.997 50 R CB -0.041 30.245 30.300 -0.023 0.000 0.867 50 R HN 0.476 nan 8.270 nan 0.000 0.465 51 L N -3.229 117.965 121.223 -0.048 0.000 3.186 51 L HA 0.591 4.939 4.340 0.012 0.000 0.292 51 L C -0.202 176.593 176.870 -0.125 0.000 1.303 51 L CA -0.837 53.973 54.840 -0.050 0.000 0.940 51 L CB 0.789 42.801 42.059 -0.079 0.000 1.358 51 L HN -0.171 nan 8.230 nan 0.000 0.581 52 A N 1.415 124.181 122.820 -0.091 0.000 2.406 52 A HA 0.559 4.886 4.320 0.012 0.000 0.243 52 A C -0.037 177.608 177.584 0.101 0.000 1.082 52 A CA 0.114 52.092 52.037 -0.098 0.000 0.786 52 A CB 0.160 19.149 19.000 -0.019 0.000 1.029 52 A HN 0.661 nan 8.150 nan 0.000 0.495 53 F N -0.255 119.712 119.950 0.028 0.000 2.753 53 F HA 0.341 4.875 4.527 0.012 0.000 0.379 53 F C -0.446 175.363 175.800 0.016 0.000 1.419 53 F CA -1.887 56.130 58.000 0.029 0.000 1.113 53 F CB -1.643 37.385 39.000 0.046 0.000 2.071 53 F HN 0.720 nan 8.300 nan 0.000 0.563 54 D N 1.085 121.621 120.400 0.228 0.000 2.894 54 D HA -0.231 4.416 4.640 0.012 0.000 0.216 54 D C -1.635 174.637 176.300 -0.047 0.000 1.245 54 D CA 0.662 54.703 54.000 0.069 0.000 0.728 54 D CB -0.747 40.075 40.800 0.038 0.000 0.924 54 D HN 0.357 nan 8.370 nan 0.000 0.395 55 P HA -0.358 nan 4.420 nan 0.000 0.214 55 P C 1.623 178.841 177.300 -0.137 0.000 1.164 55 P CA 1.635 64.653 63.100 -0.137 0.000 0.942 55 P CB 0.021 31.704 31.700 -0.028 0.000 0.791 56 V N 1.071 120.943 119.914 -0.072 0.000 2.261 56 V HA -0.227 3.900 4.120 0.012 0.000 0.246 56 V C 2.869 178.923 176.094 -0.067 0.000 1.047 56 V CA 2.077 64.341 62.300 -0.060 0.000 1.015 56 V CB -1.305 30.498 31.823 -0.032 0.000 0.642 56 V HN 0.037 nan 8.190 nan 0.000 0.446 57 R N 1.333 121.800 120.500 -0.055 0.000 2.154 57 R HA -0.099 4.248 4.340 0.012 0.000 0.248 57 R C 1.103 177.367 176.300 -0.061 0.000 1.155 57 R CA 1.622 57.695 56.100 -0.044 0.000 0.979 57 R CB -0.587 29.699 30.300 -0.023 0.000 0.869 57 R HN 0.732 nan 8.270 nan 0.000 0.452 58 S N -2.812 112.826 115.700 -0.104 0.000 2.625 58 S HA 0.555 5.033 4.470 0.012 0.000 0.271 58 S C 0.578 175.071 174.600 -0.180 0.000 1.161 58 S CA -0.314 57.817 58.200 -0.115 0.000 0.820 58 S CB 1.950 65.095 63.200 -0.091 0.000 1.137 58 S HN 0.345 nan 8.310 nan 0.000 0.470 59 G N 0.707 109.416 108.800 -0.152 0.000 2.672 59 G HA2 -0.137 3.830 3.960 0.012 0.000 0.356 59 G HA3 -0.137 3.830 3.960 0.012 0.000 0.356 59 G C 0.479 175.266 174.900 -0.188 0.000 1.312 59 G CA 2.353 47.350 45.100 -0.171 0.000 0.980 59 G HN 2.226 nan 8.290 nan 0.000 0.540 60 V N -3.821 115.951 119.914 -0.237 0.000 3.087 60 V HA 0.771 4.898 4.120 0.012 0.000 0.311 60 V C 1.655 177.626 176.094 -0.204 0.000 1.333 60 V CA 0.580 62.772 62.300 -0.179 0.000 1.054 60 V CB 1.059 32.818 31.823 -0.107 0.000 1.123 60 V HN 1.027 nan 8.190 nan 0.000 0.473 61 R N -0.448 119.997 120.500 -0.092 0.000 2.133 61 R HA -0.060 4.288 4.340 0.012 0.000 0.245 61 R C 0.033 176.384 176.300 0.085 0.000 1.137 61 R CA 2.492 58.581 56.100 -0.018 0.000 0.947 61 R CB -0.173 30.129 30.300 0.004 0.000 0.865 61 R HN 0.685 nan 8.270 nan 0.000 0.437 62 V N 0.206 120.179 119.914 0.098 0.000 2.888 62 V HA 0.218 4.345 4.120 0.012 0.000 0.309 62 V C -1.324 174.878 176.094 0.180 0.000 1.114 62 V CA -1.069 61.388 62.300 0.263 0.000 0.940 62 V CB 1.878 33.784 31.823 0.137 0.000 1.021 62 V HN 0.118 nan 8.190 nan 0.000 0.426 63 K N 1.828 122.429 120.400 0.336 0.000 2.235 63 K HA 0.570 4.897 4.320 0.012 0.000 0.266 63 K C -0.367 176.166 176.600 -0.111 0.000 0.980 63 K CA 0.055 56.397 56.287 0.092 0.000 0.849 63 K CB 1.567 34.195 32.500 0.213 0.000 1.098 63 K HN 0.704 nan 8.250 nan 0.000 0.445 64 T N 4.685 119.135 114.554 -0.172 0.000 2.749 64 T HA 0.306 4.663 4.350 0.012 0.000 0.295 64 T C -0.905 173.657 174.700 -0.230 0.000 0.936 64 T CA 0.103 62.127 62.100 -0.127 0.000 1.060 64 T CB -0.106 68.728 68.868 -0.058 0.000 0.904 64 T HN 0.390 nan 8.240 nan 0.000 0.500 65 Y N 1.501 121.833 120.300 0.053 0.000 2.567 65 Y HA 0.529 5.087 4.550 0.012 0.000 0.333 65 Y C 0.615 176.554 175.900 0.065 0.000 1.106 65 Y CA -1.177 56.959 58.100 0.061 0.000 1.157 65 Y CB 1.349 39.849 38.460 0.065 0.000 1.277 65 Y HN 0.475 nan 8.280 nan 0.000 0.490 66 E N 1.660 122.015 120.200 0.260 0.000 2.248 66 E HA 0.298 4.656 4.350 0.012 0.000 0.272 66 E C -1.988 174.714 176.600 0.170 0.000 1.008 66 E CA -2.237 54.267 56.400 0.173 0.000 0.856 66 E CB 1.261 31.037 29.700 0.127 0.000 1.120 66 E HN 0.207 nan 8.360 nan 0.000 0.397 67 P HA -0.233 nan 4.420 nan 0.000 0.217 67 P C 0.371 177.707 177.300 0.060 0.000 1.148 67 P CA 1.249 64.413 63.100 0.107 0.000 0.834 67 P CB 0.207 31.969 31.700 0.102 0.000 0.783 68 E N -0.214 120.026 120.200 0.066 0.000 2.110 68 E HA -0.156 4.201 4.350 0.012 0.000 0.193 68 E C 1.974 178.603 176.600 0.049 0.000 0.988 68 E CA 1.504 57.933 56.400 0.049 0.000 0.804 68 E CB -1.336 28.397 29.700 0.054 0.000 0.745 68 E HN 0.218 nan 8.360 nan 0.000 0.458 69 A N 2.396 125.256 122.820 0.067 0.000 1.824 69 A HA -0.056 4.272 4.320 0.012 0.000 0.215 69 A C 1.382 178.939 177.584 -0.044 0.000 1.209 69 A CA 0.666 52.721 52.037 0.030 0.000 0.614 69 A CB -0.528 18.530 19.000 0.096 0.000 0.852 69 A HN 0.116 nan 8.150 nan 0.000 0.447 70 I N -1.980 118.537 120.570 -0.088 0.000 2.938 70 I HA 0.015 4.193 4.170 0.012 0.000 0.285 70 I C 0.248 176.437 176.117 0.120 0.000 1.182 70 I CA -1.206 60.075 61.300 -0.032 0.000 1.388 70 I CB -0.442 37.567 38.000 0.015 0.000 1.390 70 I HN 0.607 nan 8.210 nan 0.000 0.600 71 W N 6.242 127.562 121.300 0.033 0.000 2.311 71 W HA 0.491 5.158 4.660 0.012 0.000 0.310 71 W C -0.697 175.831 176.519 0.015 0.000 1.274 71 W CA -0.358 56.991 57.345 0.006 0.000 1.215 71 W CB 0.459 29.909 29.460 -0.016 0.000 1.227 71 W HN 0.209 nan 8.180 nan 0.000 0.523 72 I N 7.796 127.784 120.570 -0.969 0.000 2.509 72 I HA 0.365 4.542 4.170 0.012 0.000 0.293 72 I C -2.209 172.890 176.117 -1.697 0.000 1.020 72 I CA -2.526 58.054 61.300 -1.200 0.000 1.088 72 I CB 1.455 39.088 38.000 -0.611 0.000 1.267 72 I HN 0.265 nan 8.210 nan 0.000 0.430 73 P HA 0.232 nan 4.420 nan 0.000 0.276 73 P C -0.798 176.111 177.300 -0.652 0.000 1.235 73 P CA -0.276 62.125 63.100 -1.164 0.000 0.772 73 P CB 0.515 31.679 31.700 -0.894 0.000 0.871 74 E N 2.736 122.678 120.200 -0.429 0.000 2.104 74 E HA 0.156 4.513 4.350 0.012 0.000 0.278 74 E C -0.225 176.268 176.600 -0.177 0.000 1.127 74 E CA -0.187 56.057 56.400 -0.261 0.000 0.897 74 E CB 0.197 29.791 29.700 -0.175 0.000 1.043 74 E HN 0.282 nan 8.360 nan 0.000 0.410 75 I N 4.847 125.328 120.570 -0.148 0.000 2.361 75 I HA 0.161 4.339 4.170 0.012 0.000 0.282 75 I C 0.188 176.300 176.117 -0.008 0.000 1.075 75 I CA -0.369 60.881 61.300 -0.083 0.000 1.205 75 I CB 0.210 38.165 38.000 -0.074 0.000 1.406 75 I HN 0.298 nan 8.210 nan 0.000 0.481 76 R N 4.611 125.108 120.500 -0.004 0.000 2.349 76 R HA 0.472 4.819 4.340 0.012 0.000 0.299 76 R C -0.759 175.598 176.300 0.095 0.000 1.027 76 R CA -0.616 55.523 56.100 0.066 0.000 0.958 76 R CB 0.966 31.280 30.300 0.023 0.000 1.047 76 R HN 0.092 nan 8.270 nan 0.000 0.468 77 F N 1.375 121.290 119.950 -0.059 0.000 2.443 77 F HA 0.031 4.566 4.527 0.012 0.000 0.353 77 F C 1.542 177.356 175.800 0.024 0.000 1.101 77 F CA -0.347 57.639 58.000 -0.023 0.000 1.226 77 F CB 0.952 39.905 39.000 -0.079 0.000 1.140 77 F HN 0.270 nan 8.300 nan 0.000 0.557 78 V N 2.490 122.531 119.914 0.213 0.000 2.239 78 V HA -0.234 3.893 4.120 0.012 0.000 0.242 78 V C 0.924 177.124 176.094 0.176 0.000 1.038 78 V CA 1.719 64.112 62.300 0.156 0.000 1.002 78 V CB -0.602 31.297 31.823 0.127 0.000 0.641 78 V HN 0.810 nan 8.190 nan 0.000 0.449 79 N N 0.782 119.648 118.700 0.277 0.000 3.124 79 N HA 0.335 5.083 4.740 0.012 0.000 0.284 79 N C -0.996 174.593 175.510 0.131 0.000 1.209 79 N CA -0.177 52.997 53.050 0.207 0.000 1.149 79 N CB 0.516 39.172 38.487 0.281 0.000 1.434 79 N HN 0.227 nan 8.380 nan 0.000 0.529 80 V N 0.781 120.749 119.914 0.091 0.000 2.789 80 V HA 0.158 4.285 4.120 0.012 0.000 0.311 80 V C 0.983 177.080 176.094 0.005 0.000 1.073 80 V CA -0.836 61.479 62.300 0.026 0.000 0.921 80 V CB 1.988 33.815 31.823 0.007 0.000 1.009 80 V HN 0.461 nan 8.190 nan 0.000 0.426 81 E N 2.360 122.547 120.200 -0.022 0.000 2.012 81 E HA -0.129 4.229 4.350 0.012 0.000 0.197 81 E C 0.066 176.656 176.600 -0.015 0.000 1.007 81 E CA 1.456 57.846 56.400 -0.016 0.000 0.816 81 E CB 0.164 29.848 29.700 -0.027 0.000 0.762 81 E HN 0.764 nan 8.360 nan 0.000 0.451 82 N N -0.941 117.743 118.700 -0.027 0.000 2.545 82 N HA 0.407 5.154 4.740 0.012 0.000 0.289 82 N C -1.133 174.360 175.510 -0.029 0.000 1.279 82 N CA -0.413 52.623 53.050 -0.023 0.000 0.824 82 N CB 1.212 39.685 38.487 -0.023 0.000 1.395 82 N HN 0.071 nan 8.380 nan 0.000 0.526 83 A N 1.051 123.858 122.820 -0.021 0.000 2.550 83 A HA -0.046 4.281 4.320 0.012 0.000 0.263 83 A C 0.048 177.607 177.584 -0.041 0.000 1.065 83 A CA 0.173 52.196 52.037 -0.023 0.000 0.786 83 A CB -0.698 18.294 19.000 -0.013 0.000 0.985 83 A HN 0.602 nan 8.150 nan 0.000 0.518 84 R N 2.914 123.367 120.500 -0.078 0.000 2.478 84 R HA -0.041 4.306 4.340 0.012 0.000 0.281 84 R C -0.566 175.705 176.300 -0.049 0.000 0.939 84 R CA 0.144 56.163 56.100 -0.135 0.000 1.120 84 R CB 0.304 30.425 30.300 -0.298 0.000 0.885 84 R HN 0.618 nan 8.270 nan 0.000 0.415 85 D N 2.431 122.824 120.400 -0.012 0.000 2.499 85 D HA 0.304 4.952 4.640 0.012 0.000 0.225 85 D C -1.048 175.289 176.300 0.061 0.000 1.124 85 D CA -0.205 53.806 54.000 0.018 0.000 0.938 85 D CB 0.767 41.569 40.800 0.004 0.000 1.014 85 D HN 0.632 nan 8.370 nan 0.000 0.517 86 A N 3.109 125.980 122.820 0.085 0.000 2.350 86 A HA 0.581 4.908 4.320 0.012 0.000 0.324 86 A C -0.613 177.035 177.584 0.106 0.000 1.118 86 A CA -0.806 51.312 52.037 0.134 0.000 0.783 86 A CB 1.358 20.485 19.000 0.212 0.000 1.236 86 A HN 0.324 nan 8.150 nan 0.000 0.457 87 D N 0.652 121.112 120.400 0.101 0.000 2.198 87 D HA 0.498 5.145 4.640 0.012 0.000 0.247 87 D C -0.235 176.115 176.300 0.085 0.000 1.010 87 D CA -0.175 53.874 54.000 0.082 0.000 0.880 87 D CB 1.873 42.709 40.800 0.061 0.000 1.209 87 D HN 0.198 nan 8.370 nan 0.000 0.451 88 V N 1.586 121.542 119.914 0.070 0.000 2.607 88 V HA 0.147 4.275 4.120 0.012 0.000 0.289 88 V C 1.088 177.176 176.094 -0.010 0.000 1.053 88 V CA -0.315 62.001 62.300 0.026 0.000 0.996 88 V CB 1.863 33.741 31.823 0.091 0.000 0.995 88 V HN 0.402 nan 8.190 nan 0.000 0.476 89 V N 1.672 121.531 119.914 -0.092 0.000 3.013 89 V HA 0.296 4.424 4.120 0.012 0.000 0.238 89 V C -0.105 175.938 176.094 -0.085 0.000 1.161 89 V CA 0.859 63.112 62.300 -0.078 0.000 1.170 89 V CB 0.792 32.542 31.823 -0.121 0.000 0.917 89 V HN 0.990 nan 8.190 nan 0.000 0.478 90 D N -1.116 119.208 120.400 -0.127 0.000 2.836 90 D HA 0.405 5.052 4.640 0.012 0.000 0.215 90 D C -1.440 174.837 176.300 -0.039 0.000 1.255 90 D CA -0.193 53.763 54.000 -0.073 0.000 0.822 90 D CB 1.609 42.350 40.800 -0.097 0.000 1.656 90 D HN 0.111 nan 8.370 nan 0.000 0.511 91 I N 1.742 122.339 120.570 0.047 0.000 2.447 91 I HA 0.412 4.590 4.170 0.012 0.000 0.287 91 I C -0.456 175.710 176.117 0.082 0.000 1.023 91 I CA -0.645 60.724 61.300 0.116 0.000 1.083 91 I CB 2.047 40.178 38.000 0.219 0.000 1.245 91 I HN 0.113 nan 8.210 nan 0.000 0.434 92 S N 4.934 120.657 115.700 0.039 0.000 2.652 92 S HA 0.321 4.798 4.470 0.012 0.000 0.252 92 S C -0.312 174.279 174.600 -0.015 0.000 1.219 92 S CA -0.429 57.783 58.200 0.020 0.000 1.151 92 S CB 1.480 64.678 63.200 -0.003 0.000 1.080 92 S HN 0.298 nan 8.310 nan 0.000 0.481 93 V N 3.492 123.416 119.914 0.016 0.000 2.470 93 V HA 0.242 4.370 4.120 0.012 0.000 0.276 93 V C 0.917 176.892 176.094 -0.198 0.000 1.040 93 V CA 0.033 62.266 62.300 -0.112 0.000 1.008 93 V CB 1.340 33.135 31.823 -0.047 0.000 0.990 93 V HN 0.810 nan 8.190 nan 0.000 0.477 94 S N 6.576 122.147 115.700 -0.215 0.000 2.600 94 S HA 0.257 4.734 4.470 0.012 0.000 0.265 94 S C -1.253 173.128 174.600 -0.366 0.000 1.325 94 S CA -1.001 57.107 58.200 -0.154 0.000 1.002 94 S CB 1.131 64.278 63.200 -0.089 0.000 0.921 94 S HN 0.585 nan 8.310 nan 0.000 0.554 95 P HA -0.162 nan 4.420 nan 0.000 0.214 95 P C 0.777 178.011 177.300 -0.110 0.000 1.169 95 P CA 1.550 64.692 63.100 0.069 0.000 0.908 95 P CB -0.200 31.666 31.700 0.276 0.000 0.791 96 D N -1.658 118.705 120.400 -0.061 0.000 2.403 96 D HA -0.033 4.615 4.640 0.012 0.000 0.227 96 D C 1.256 177.495 176.300 -0.101 0.000 0.995 96 D CA 1.168 55.136 54.000 -0.053 0.000 0.928 96 D CB -1.092 39.692 40.800 -0.027 0.000 0.887 96 D HN 0.367 nan 8.370 nan 0.000 0.529 97 G N -0.832 107.851 108.800 -0.195 0.000 2.144 97 G HA2 -0.232 3.736 3.960 0.012 0.000 0.218 97 G HA3 -0.232 3.736 3.960 0.012 0.000 0.218 97 G C 0.210 174.971 174.900 -0.231 0.000 0.988 97 G CA 0.099 45.073 45.100 -0.210 0.000 0.659 97 G HN 0.428 nan 8.290 nan 0.000 0.522 98 T N 1.484 115.900 114.554 -0.229 0.000 2.737 98 T HA 0.486 4.843 4.350 0.012 0.000 0.296 98 T C 0.697 175.189 174.700 -0.347 0.000 0.922 98 T CA -0.022 61.931 62.100 -0.245 0.000 1.079 98 T CB 1.341 70.123 68.868 -0.143 0.000 0.892 98 T HN 0.429 nan 8.240 nan 0.000 0.514 99 V N 5.345 124.899 119.914 -0.600 0.000 2.567 99 V HA 0.360 4.488 4.120 0.012 0.000 0.289 99 V C 0.185 175.993 176.094 -0.475 0.000 1.049 99 V CA -0.737 61.142 62.300 -0.701 0.000 0.969 99 V CB 1.549 32.517 31.823 -1.425 0.000 0.995 99 V HN 0.666 nan 8.190 nan 0.000 0.471 100 Q N 3.430 123.088 119.800 -0.238 0.000 2.401 100 Q HA 0.355 4.702 4.340 0.012 0.000 0.260 100 Q C -1.457 174.564 176.000 0.034 0.000 1.034 100 Q CA -0.382 55.375 55.803 -0.078 0.000 0.737 100 Q CB 2.068 30.770 28.738 -0.060 0.000 1.227 100 Q HN 0.791 nan 8.270 nan 0.000 0.488 101 Y N 2.951 123.242 120.300 -0.016 0.000 2.360 101 Y HA 0.621 5.179 4.550 0.012 0.000 0.337 101 Y C -1.556 174.362 175.900 0.031 0.000 1.039 101 Y CA -1.089 57.044 58.100 0.056 0.000 1.109 101 Y CB 1.100 39.683 38.460 0.205 0.000 1.201 101 Y HN 0.537 nan 8.280 nan 0.000 0.458 102 L N 6.455 127.265 121.223 -0.688 0.000 2.470 102 L HA 0.467 4.815 4.340 0.012 0.000 0.268 102 L C -1.441 175.018 176.870 -0.685 0.000 0.964 102 L CA -0.213 54.261 54.840 -0.611 0.000 0.839 102 L CB 1.817 43.596 42.059 -0.467 0.000 1.276 102 L HN 0.836 nan 8.230 nan 0.000 0.403 103 E N 3.550 123.498 120.200 -0.421 0.000 2.393 103 E HA 0.608 4.966 4.350 0.012 0.000 0.265 103 E C -1.009 175.736 176.600 0.241 0.000 0.941 103 E CA -1.149 55.186 56.400 -0.108 0.000 0.801 103 E CB 1.817 31.517 29.700 -0.000 0.000 1.313 103 E HN 0.408 nan 8.360 nan 0.000 0.435 104 R N 1.751 122.424 120.500 0.289 0.000 2.639 104 R HA 0.200 4.547 4.340 0.012 0.000 0.273 104 R C -1.321 175.060 176.300 0.134 0.000 1.732 104 R CA -0.475 55.810 56.100 0.308 0.000 1.586 104 R CB 0.111 30.584 30.300 0.288 0.000 1.263 104 R HN 0.564 nan 8.270 nan 0.000 0.615 105 F N 0.592 120.577 119.950 0.058 0.000 2.378 105 F HA 0.592 5.126 4.527 0.012 0.000 0.319 105 F C -0.075 175.680 175.800 -0.076 0.000 1.155 105 F CA -0.897 57.080 58.000 -0.038 0.000 1.157 105 F CB 0.966 39.891 39.000 -0.125 0.000 1.252 105 F HN 0.146 nan 8.300 nan 0.000 0.550 106 S N 0.816 116.479 115.700 -0.061 0.000 2.775 106 S HA 0.834 5.311 4.470 0.012 0.000 0.277 106 S C -0.976 173.598 174.600 -0.044 0.000 1.156 106 S CA -0.289 57.830 58.200 -0.135 0.000 1.081 106 S CB 0.632 63.793 63.200 -0.066 0.000 1.054 106 S HN 1.350 nan 8.310 nan 0.000 0.482 107 A N 3.108 125.883 122.820 -0.074 0.000 2.515 107 A HA 0.851 5.178 4.320 0.012 0.000 0.298 107 A C -0.288 177.158 177.584 -0.230 0.000 1.059 107 A CA -1.245 50.717 52.037 -0.125 0.000 0.698 107 A CB 1.307 20.200 19.000 -0.178 0.000 1.289 107 A HN 0.982 nan 8.150 nan 0.000 0.404 108 R N 1.462 121.829 120.500 -0.221 0.000 2.202 108 R HA 0.575 4.923 4.340 0.012 0.000 0.334 108 R C -1.014 175.098 176.300 -0.315 0.000 1.036 108 R CA -0.400 55.511 56.100 -0.314 0.000 0.878 108 R CB 0.507 30.680 30.300 -0.211 0.000 1.067 108 R HN 0.276 nan 8.270 nan 0.000 0.457 109 V N 4.609 124.199 119.914 -0.540 0.000 2.686 109 V HA 0.165 4.292 4.120 0.012 0.000 0.295 109 V C 0.473 176.450 176.094 -0.194 0.000 1.057 109 V CA -0.838 61.227 62.300 -0.391 0.000 1.012 109 V CB 1.402 32.856 31.823 -0.615 0.000 1.006 109 V HN 0.747 nan 8.190 nan 0.000 0.477 110 L N 3.438 124.651 121.223 -0.016 0.000 2.701 110 L HA 0.369 4.716 4.340 0.012 0.000 0.237 110 L C 0.537 177.487 176.870 0.133 0.000 1.204 110 L CA 0.269 55.145 54.840 0.060 0.000 1.109 110 L CB 0.643 42.738 42.059 0.061 0.000 1.409 110 L HN 0.768 nan 8.230 nan 0.000 0.428 111 S N 2.932 118.748 115.700 0.195 0.000 2.537 111 S HA 0.531 5.008 4.470 0.012 0.000 0.275 111 S C -2.295 172.385 174.600 0.133 0.000 1.272 111 S CA -1.293 57.025 58.200 0.196 0.000 1.050 111 S CB 0.862 64.190 63.200 0.213 0.000 0.961 111 S HN 0.294 nan 8.310 nan 0.000 0.496 112 P HA 0.416 nan 4.420 nan 0.000 0.276 112 P C -1.275 176.019 177.300 -0.009 0.000 1.252 112 P CA -0.518 62.631 63.100 0.082 0.000 0.802 112 P CB 0.585 32.343 31.700 0.096 0.000 1.035 113 L N 0.114 121.293 121.223 -0.072 0.000 2.393 113 L HA 0.516 4.863 4.340 0.012 0.000 0.260 113 L C -0.248 176.414 176.870 -0.348 0.000 1.002 113 L CA -0.673 53.993 54.840 -0.290 0.000 0.818 113 L CB 1.884 43.642 42.059 -0.503 0.000 1.369 113 L HN 0.206 nan 8.230 nan 0.000 0.412 114 D N 0.158 120.345 120.400 -0.356 0.000 2.460 114 D HA 0.366 5.013 4.640 0.012 0.000 0.232 114 D C -0.304 175.892 176.300 -0.174 0.000 1.079 114 D CA -0.228 53.640 54.000 -0.220 0.000 0.864 114 D CB 0.528 41.207 40.800 -0.203 0.000 1.048 114 D HN 0.320 nan 8.370 nan 0.000 0.523 115 F N 1.942 122.071 119.950 0.298 0.000 2.695 115 F HA 0.242 4.776 4.527 0.012 0.000 0.301 115 F C 2.190 178.197 175.800 0.344 0.000 1.182 115 F CA -0.268 57.946 58.000 0.357 0.000 1.412 115 F CB 0.052 39.291 39.000 0.399 0.000 1.056 115 F HN 0.305 nan 8.300 nan 0.000 0.522 116 R N 0.439 121.088 120.500 0.248 0.000 2.235 116 R HA 0.046 4.393 4.340 0.012 0.000 0.213 116 R C 1.261 177.488 176.300 -0.122 0.000 1.059 116 R CA 0.830 56.948 56.100 0.030 0.000 0.997 116 R CB 0.104 30.248 30.300 -0.261 0.000 0.884 116 R HN 0.231 nan 8.270 nan 0.000 0.462 117 R N -0.958 119.538 120.500 -0.006 0.000 2.652 117 R HA 0.033 4.380 4.340 0.012 0.000 0.372 117 R C 0.170 176.659 176.300 0.315 0.000 1.104 117 R CA -0.264 55.855 56.100 0.032 0.000 1.072 117 R CB 0.153 30.242 30.300 -0.351 0.000 1.367 117 R HN 0.138 nan 8.270 nan 0.000 0.577 118 Y N 3.633 124.115 120.300 0.304 0.000 1.807 118 Y HA -0.374 4.184 4.550 0.012 0.000 0.160 118 Y C -1.043 174.941 175.900 0.139 0.000 1.054 118 Y CA 2.853 61.141 58.100 0.312 0.000 0.792 118 Y CB -1.328 37.328 38.460 0.326 0.000 0.659 118 Y HN 0.069 nan 8.280 nan 0.000 0.624 119 P HA -0.070 nan 4.420 nan 0.000 0.226 119 P C -0.198 176.494 177.300 -1.013 0.000 1.153 119 P CA 1.588 64.135 63.100 -0.921 0.000 0.777 119 P CB -0.233 31.107 31.700 -0.600 0.000 0.794 120 F N 1.356 121.234 119.950 -0.120 0.000 2.438 120 F HA 0.283 4.817 4.527 0.012 0.000 0.315 120 F C 0.299 175.998 175.800 -0.168 0.000 1.258 120 F CA -1.146 56.772 58.000 -0.136 0.000 1.180 120 F CB 0.147 39.127 39.000 -0.032 0.000 1.412 120 F HN -0.141 nan 8.300 nan 0.000 0.544 121 D N -0.620 119.729 120.400 -0.085 0.000 2.575 121 D HA 0.429 5.076 4.640 0.012 0.000 0.236 121 D C -0.841 175.453 176.300 -0.010 0.000 1.075 121 D CA -0.664 53.291 54.000 -0.075 0.000 0.860 121 D CB 2.127 42.901 40.800 -0.044 0.000 1.475 121 D HN -0.021 nan 8.370 nan 0.000 0.474 122 S N 0.810 116.501 115.700 -0.014 0.000 2.501 122 S HA 0.432 4.909 4.470 0.012 0.000 0.301 122 S C -0.669 173.935 174.600 0.006 0.000 1.096 122 S CA -0.683 57.543 58.200 0.043 0.000 1.063 122 S CB 1.290 64.488 63.200 -0.004 0.000 1.042 122 S HN 0.337 nan 8.310 nan 0.000 0.494 123 Q N 1.236 121.043 119.800 0.011 0.000 2.351 123 Q HA 0.524 4.871 4.340 0.012 0.000 0.273 123 Q C -0.416 175.464 176.000 -0.200 0.000 1.077 123 Q CA -0.561 55.158 55.803 -0.141 0.000 0.843 123 Q CB 1.905 30.469 28.738 -0.289 0.000 1.367 123 Q HN 0.693 nan 8.270 nan 0.000 0.449 124 T N 0.283 114.692 114.554 -0.240 0.000 2.963 124 T HA 0.580 4.937 4.350 0.012 0.000 0.328 124 T C -0.514 173.901 174.700 -0.475 0.000 1.048 124 T CA -0.511 61.410 62.100 -0.299 0.000 1.033 124 T CB -0.279 68.468 68.868 -0.203 0.000 1.010 124 T HN 0.366 nan 8.240 nan 0.000 0.469 125 L N 4.370 125.283 121.223 -0.518 0.000 2.421 125 L HA 0.602 4.949 4.340 0.012 0.000 0.263 125 L C 0.540 177.078 176.870 -0.554 0.000 1.122 125 L CA -1.104 53.434 54.840 -0.503 0.000 0.804 125 L CB 0.727 42.360 42.059 -0.711 0.000 1.150 125 L HN 0.600 nan 8.230 nan 0.000 0.457 126 H N 2.119 121.175 119.070 -0.023 0.000 2.679 126 H HA 0.572 5.136 4.556 0.012 0.000 0.360 126 H C -0.806 174.423 175.328 -0.165 0.000 1.105 126 H CA -0.485 55.463 56.048 -0.167 0.000 1.196 126 H CB 2.529 32.026 29.762 -0.442 0.000 1.636 126 H HN 0.372 nan 8.280 nan 0.000 0.531 127 I N 1.771 122.331 120.570 -0.017 0.000 2.646 127 I HA 0.135 4.312 4.170 0.012 0.000 0.299 127 I C -0.293 175.767 176.117 -0.095 0.000 1.036 127 I CA -0.548 60.792 61.300 0.067 0.000 1.074 127 I CB 1.851 40.063 38.000 0.352 0.000 1.258 127 I HN 0.471 nan 8.210 nan 0.000 0.430 128 Y N 3.107 123.445 120.300 0.063 0.000 2.972 128 Y HA 0.350 4.907 4.550 0.012 0.000 0.229 128 Y C 0.064 175.866 175.900 -0.163 0.000 0.980 128 Y CA -0.156 57.937 58.100 -0.011 0.000 1.475 128 Y CB 0.125 38.604 38.460 0.033 0.000 1.459 128 Y HN 0.245 nan 8.280 nan 0.000 0.460 129 L N 1.160 122.253 121.223 -0.216 0.000 3.386 129 L HA -0.195 4.152 4.340 0.012 0.000 0.686 129 L C -0.245 176.590 176.870 -0.059 0.000 1.220 129 L CA 0.040 54.728 54.840 -0.253 0.000 1.165 129 L CB -2.430 39.465 42.059 -0.274 0.000 1.730 129 L HN 0.226 nan 8.230 nan 0.000 0.889 130 I N -2.127 118.424 120.570 -0.031 0.000 3.378 130 I HA 0.710 4.887 4.170 0.012 0.000 0.284 130 I C 0.668 176.771 176.117 -0.022 0.000 1.157 130 I CA -0.779 60.518 61.300 -0.006 0.000 1.193 130 I CB 1.255 39.239 38.000 -0.026 0.000 1.461 130 I HN 0.103 nan 8.210 nan 0.000 0.674 131 V N 1.858 121.768 119.914 -0.006 0.000 2.781 131 V HA 0.331 4.459 4.120 0.012 0.000 0.289 131 V C -0.723 175.369 176.094 -0.004 0.000 1.275 131 V CA -0.473 61.813 62.300 -0.023 0.000 0.936 131 V CB 1.656 33.458 31.823 -0.035 0.000 1.074 131 V HN 0.879 nan 8.190 nan 0.000 0.444 132 R N 3.721 124.214 120.500 -0.012 0.000 2.459 132 R HA 0.723 5.070 4.340 0.012 0.000 0.281 132 R C 0.084 176.391 176.300 0.010 0.000 1.050 132 R CA -0.078 56.022 56.100 -0.000 0.000 1.055 132 R CB 1.445 31.738 30.300 -0.012 0.000 1.045 132 R HN 0.833 nan 8.270 nan 0.000 0.495 133 S N 1.202 116.910 115.700 0.014 0.000 2.672 133 S HA 0.296 4.773 4.470 0.012 0.000 0.276 133 S C 0.532 175.139 174.600 0.011 0.000 1.207 133 S CA -1.033 57.176 58.200 0.014 0.000 1.002 133 S CB 1.920 65.124 63.200 0.006 0.000 0.998 133 S HN 0.474 nan 8.310 nan 0.000 0.542 134 V N 0.294 120.211 119.914 0.004 0.000 3.444 134 V HA 0.188 4.316 4.120 0.012 0.000 0.210 134 V C 0.705 176.787 176.094 -0.019 0.000 1.217 134 V CA 0.631 62.931 62.300 -0.000 0.000 1.302 134 V CB -0.456 31.379 31.823 0.019 0.000 1.341 134 V HN 0.975 nan 8.190 nan 0.000 0.522 135 D N -1.599 118.778 120.400 -0.040 0.000 2.497 135 D HA 0.112 4.760 4.640 0.012 0.000 0.256 135 D C 0.240 176.504 176.300 -0.062 0.000 1.273 135 D CA 0.300 54.272 54.000 -0.047 0.000 0.812 135 D CB 0.294 41.062 40.800 -0.052 0.000 1.190 135 D HN 0.380 nan 8.370 nan 0.000 0.524 136 T N 0.362 114.870 114.554 -0.077 0.000 2.918 136 T HA 0.533 4.891 4.350 0.012 0.000 0.286 136 T C -0.215 174.457 174.700 -0.047 0.000 1.026 136 T CA -0.891 61.164 62.100 -0.075 0.000 1.031 136 T CB 1.887 70.683 68.868 -0.119 0.000 1.046 136 T HN -0.106 nan 8.240 nan 0.000 0.479 137 R N 1.879 122.359 120.500 -0.034 0.000 2.531 137 R HA 0.422 4.769 4.340 0.012 0.000 0.273 137 R C -0.542 175.752 176.300 -0.010 0.000 1.070 137 R CA -0.571 55.518 56.100 -0.017 0.000 1.112 137 R CB 0.194 30.485 30.300 -0.015 0.000 1.049 137 R HN 0.606 nan 8.270 nan 0.000 0.508 138 N N 1.114 119.816 118.700 0.004 0.000 2.443 138 N HA 0.406 5.153 4.740 0.012 0.000 0.269 138 N C -0.681 174.836 175.510 0.012 0.000 0.985 138 N CA -0.296 52.762 53.050 0.013 0.000 0.921 138 N CB 1.686 40.187 38.487 0.024 0.000 1.195 138 N HN 0.334 nan 8.380 nan 0.000 0.492 139 I N 2.265 122.843 120.570 0.013 0.000 2.460 139 I HA 0.423 4.600 4.170 0.012 0.000 0.298 139 I C 0.059 176.190 176.117 0.023 0.000 0.989 139 I CA -1.123 60.182 61.300 0.010 0.000 1.173 139 I CB 1.408 39.409 38.000 0.002 0.000 1.338 139 I HN 0.186 nan 8.210 nan 0.000 0.456 140 V N 4.943 124.869 119.914 0.020 0.000 2.966 140 V HA 0.730 4.858 4.120 0.012 0.000 0.317 140 V C -0.320 175.793 176.094 0.031 0.000 1.070 140 V CA -0.769 61.551 62.300 0.034 0.000 1.008 140 V CB 2.120 33.963 31.823 0.033 0.000 1.070 140 V HN 0.666 nan 8.190 nan 0.000 0.457 141 L N 0.318 121.571 121.223 0.050 0.000 2.866 141 L HA 0.701 5.049 4.340 0.012 0.000 0.262 141 L C -0.545 176.361 176.870 0.060 0.000 0.986 141 L CA -0.539 54.321 54.840 0.033 0.000 0.925 141 L CB 1.967 44.040 42.059 0.024 0.000 1.484 141 L HN 1.041 nan 8.230 nan 0.000 0.414 142 A N 1.845 124.684 122.820 0.031 0.000 2.331 142 A HA 0.675 5.003 4.320 0.012 0.000 0.283 142 A C -0.843 176.784 177.584 0.072 0.000 1.142 142 A CA -0.325 51.753 52.037 0.068 0.000 0.812 142 A CB 1.143 20.134 19.000 -0.015 0.000 1.074 142 A HN 0.338 nan 8.150 nan 0.000 0.497 143 V N 3.499 123.478 119.914 0.109 0.000 2.311 143 V HA 0.151 4.278 4.120 0.012 0.000 0.275 143 V C -0.124 176.030 176.094 0.099 0.000 1.022 143 V CA -0.425 61.929 62.300 0.091 0.000 0.830 143 V CB 1.104 32.982 31.823 0.092 0.000 1.012 143 V HN 0.953 nan 8.190 nan 0.000 0.452 144 D N 4.505 124.949 120.400 0.073 0.000 2.371 144 D HA -0.014 4.634 4.640 0.012 0.000 0.234 144 D C 1.355 177.709 176.300 0.090 0.000 1.049 144 D CA 0.606 54.649 54.000 0.073 0.000 0.907 144 D CB 0.512 41.336 40.800 0.039 0.000 0.891 144 D HN 0.492 nan 8.370 nan 0.000 0.531 145 L N -0.347 120.933 121.223 0.095 0.000 2.556 145 L HA 0.127 4.474 4.340 0.012 0.000 0.226 145 L C 1.416 178.361 176.870 0.126 0.000 1.089 145 L CA 0.366 55.264 54.840 0.096 0.000 0.864 145 L CB 0.376 42.474 42.059 0.066 0.000 1.067 145 L HN -0.244 nan 8.230 nan 0.000 0.477 146 E N -0.227 120.059 120.200 0.143 0.000 2.481 146 E HA 0.007 4.364 4.350 0.012 0.000 0.198 146 E C 1.524 178.287 176.600 0.272 0.000 1.027 146 E CA 0.018 56.531 56.400 0.188 0.000 0.900 146 E CB 0.394 30.178 29.700 0.140 0.000 0.993 146 E HN 0.037 nan 8.360 nan 0.000 0.482 147 K N 0.936 121.479 120.400 0.238 0.000 2.358 147 K HA 0.036 4.363 4.320 0.012 0.000 0.200 147 K C 0.806 177.529 176.600 0.206 0.000 1.030 147 K CA 0.415 56.849 56.287 0.246 0.000 1.097 147 K CB 0.656 33.269 32.500 0.188 0.000 0.862 147 K HN 0.135 nan 8.250 nan 0.000 0.534 148 V N -0.125 119.930 119.914 0.235 0.000 3.515 148 V HA 0.244 4.372 4.120 0.012 0.000 0.298 148 V C 0.746 176.994 176.094 0.257 0.000 1.206 148 V CA -0.005 62.425 62.300 0.216 0.000 1.253 148 V CB -1.261 30.689 31.823 0.211 0.000 1.035 148 V HN 0.163 nan 8.190 nan 0.000 0.428 149 G N 1.450 110.431 108.800 0.302 0.000 2.367 149 G HA2 0.377 4.344 3.960 0.012 0.000 0.282 149 G HA3 0.377 4.344 3.960 0.012 0.000 0.282 149 G C -0.125 174.726 174.900 -0.082 0.000 1.140 149 G CA -0.103 45.040 45.100 0.071 0.000 1.088 149 G HN 0.733 nan 8.290 nan 0.000 0.431 150 K N 2.536 122.545 120.400 -0.652 0.000 2.581 150 K HA -0.027 4.301 4.320 0.012 0.000 0.298 150 K C -0.806 175.543 176.600 -0.419 0.000 1.171 150 K CA -0.639 55.413 56.287 -0.391 0.000 1.106 150 K CB 0.286 32.741 32.500 -0.076 0.000 1.413 150 K HN 0.573 nan 8.250 nan 0.000 0.436 151 N N 1.071 119.560 118.700 -0.352 0.000 2.322 151 N HA 0.096 4.843 4.740 0.012 0.000 0.270 151 N C -0.258 175.224 175.510 -0.047 0.000 1.286 151 N CA -0.311 52.683 53.050 -0.093 0.000 0.948 151 N CB 0.500 38.979 38.487 -0.013 0.000 1.164 151 N HN 0.429 nan 8.380 nan 0.000 0.551 152 D N -0.025 120.373 120.400 -0.004 0.000 2.460 152 D HA 0.115 4.763 4.640 0.012 0.000 0.229 152 D C -0.580 175.693 176.300 -0.044 0.000 1.170 152 D CA 0.401 54.392 54.000 -0.017 0.000 0.827 152 D CB 0.134 40.935 40.800 0.001 0.000 0.973 152 D HN 0.365 nan 8.370 nan 0.000 0.496 153 D N -0.654 119.713 120.400 -0.056 0.000 2.510 153 D HA 0.010 4.657 4.640 0.012 0.000 0.234 153 D C 0.553 176.809 176.300 -0.074 0.000 1.178 153 D CA 0.004 53.953 54.000 -0.084 0.000 0.816 153 D CB 1.282 42.041 40.800 -0.067 0.000 1.143 153 D HN 0.003 nan 8.370 nan 0.000 0.526 154 V N 0.746 120.628 119.914 -0.053 0.000 2.678 154 V HA -0.063 4.064 4.120 0.012 0.000 0.304 154 V C 1.258 177.393 176.094 0.068 0.000 1.086 154 V CA 0.279 62.569 62.300 -0.016 0.000 1.246 154 V CB -0.099 31.682 31.823 -0.069 0.000 0.861 154 V HN 0.003 nan 8.190 nan 0.000 0.491 155 F N 3.592 123.536 119.950 -0.010 0.000 2.324 155 F HA 0.361 4.895 4.527 0.012 0.000 0.260 155 F C 1.131 176.956 175.800 0.041 0.000 1.073 155 F CA -0.145 57.868 58.000 0.022 0.000 1.073 155 F CB 0.297 39.324 39.000 0.044 0.000 1.114 155 F HN 0.544 nan 8.300 nan 0.000 0.588 156 L N 2.793 124.196 121.223 0.299 0.000 3.639 156 L HA -0.175 4.173 4.340 0.012 0.000 0.648 156 L C -0.376 176.602 176.870 0.180 0.000 1.130 156 L CA 0.534 55.444 54.840 0.117 0.000 1.057 156 L CB -2.098 39.980 42.059 0.032 0.000 1.428 156 L HN 0.448 nan 8.230 nan 0.000 0.829 157 T N 0.941 115.451 114.554 -0.074 0.000 2.866 157 T HA 0.424 4.781 4.350 0.012 0.000 0.293 157 T C 1.537 176.349 174.700 0.186 0.000 1.005 157 T CA 0.302 62.372 62.100 -0.051 0.000 1.162 157 T CB 0.756 69.467 68.868 -0.262 0.000 0.968 157 T HN 1.959 nan 8.240 nan 0.000 0.530 158 G N 1.709 110.595 108.800 0.144 0.000 2.162 158 G HA2 -0.213 3.754 3.960 0.012 0.000 0.260 158 G HA3 -0.213 3.754 3.960 0.012 0.000 0.260 158 G C -0.320 174.466 174.900 -0.190 0.000 0.976 158 G CA -0.265 44.833 45.100 -0.002 0.000 0.655 158 G HN 0.761 nan 8.290 nan 0.000 0.533 159 W N 0.714 122.012 121.300 -0.004 0.000 2.785 159 W HA 0.608 5.275 4.660 0.013 0.000 0.333 159 W C -0.476 176.029 176.519 -0.023 0.000 1.062 159 W CA -1.006 56.317 57.345 -0.036 0.000 1.233 159 W CB 1.197 30.619 29.460 -0.062 0.000 1.413 159 W HN -0.070 nan 8.180 nan 0.000 0.489 160 D N 2.882 123.385 120.400 0.172 0.000 2.304 160 D HA 0.322 4.969 4.640 0.012 0.000 0.250 160 D C -0.208 176.161 176.300 0.116 0.000 1.107 160 D CA 0.018 54.078 54.000 0.099 0.000 0.885 160 D CB 1.404 42.226 40.800 0.036 0.000 1.192 160 D HN 0.186 nan 8.370 nan 0.000 0.436 161 I N 2.018 122.628 120.570 0.066 0.000 2.336 161 I HA 0.086 4.263 4.170 0.012 0.000 0.292 161 I C 1.211 177.338 176.117 0.016 0.000 0.991 161 I CA -0.402 60.913 61.300 0.025 0.000 1.227 161 I CB 1.647 39.644 38.000 -0.005 0.000 1.366 161 I HN 0.212 nan 8.210 nan 0.000 0.466 162 E N 2.925 123.131 120.200 0.010 0.000 2.102 162 E HA 0.056 4.414 4.350 0.012 0.000 0.190 162 E C -0.333 176.278 176.600 0.018 0.000 0.971 162 E CA 0.633 57.041 56.400 0.012 0.000 0.821 162 E CB 0.436 30.141 29.700 0.008 0.000 0.777 162 E HN 0.715 nan 8.360 nan 0.000 0.460 163 S N -1.075 114.643 115.700 0.029 0.000 2.596 163 S HA 0.263 4.741 4.470 0.012 0.000 0.305 163 S C -1.229 173.453 174.600 0.137 0.000 1.086 163 S CA -0.863 57.373 58.200 0.060 0.000 0.909 163 S CB -0.406 62.813 63.200 0.031 0.000 1.106 163 S HN 0.150 nan 8.310 nan 0.000 0.450 164 F N 3.778 123.713 119.950 -0.026 0.000 2.385 164 F HA 0.630 5.164 4.527 0.012 0.000 0.360 164 F C 0.505 176.325 175.800 0.034 0.000 1.122 164 F CA 0.072 58.071 58.000 -0.002 0.000 1.090 164 F CB 0.943 39.942 39.000 -0.002 0.000 1.150 164 F HN 0.957 nan 8.300 nan 0.000 0.472 165 T N 2.468 116.878 114.554 -0.239 0.000 2.716 165 T HA 0.926 5.284 4.350 0.012 0.000 0.286 165 T C -0.921 173.548 174.700 -0.385 0.000 1.052 165 T CA -1.005 60.942 62.100 -0.256 0.000 1.024 165 T CB 1.742 70.543 68.868 -0.111 0.000 1.349 165 T HN 0.737 nan 8.240 nan 0.000 0.525 166 A N 0.095 122.722 122.820 -0.322 0.000 2.594 166 A HA 0.662 4.990 4.320 0.012 0.000 0.295 166 A C -1.029 176.379 177.584 -0.294 0.000 1.071 166 A CA -0.826 50.948 52.037 -0.438 0.000 0.685 166 A CB 1.464 19.903 19.000 -0.935 0.000 1.285 166 A HN 0.902 nan 8.150 nan 0.000 0.405 167 V N 3.535 123.295 119.914 -0.258 0.000 2.370 167 V HA 0.152 4.279 4.120 0.012 0.000 0.257 167 V C 1.834 177.833 176.094 -0.159 0.000 1.064 167 V CA 0.452 62.660 62.300 -0.153 0.000 0.975 167 V CB 0.061 31.832 31.823 -0.087 0.000 1.067 167 V HN 1.123 nan 8.190 nan 0.000 0.485 168 V N 2.866 122.704 119.914 -0.127 0.000 2.250 168 V HA -0.163 3.964 4.120 0.012 0.000 0.250 168 V C 1.171 177.216 176.094 -0.082 0.000 1.060 168 V CA 1.242 63.481 62.300 -0.101 0.000 1.030 168 V CB -0.637 31.143 31.823 -0.071 0.000 0.643 168 V HN 0.691 nan 8.190 nan 0.000 0.445 169 K N 2.935 123.290 120.400 -0.074 0.000 2.338 169 K HA 0.352 4.679 4.320 0.012 0.000 0.290 169 K C -2.235 174.316 176.600 -0.080 0.000 1.069 169 K CA -1.480 54.766 56.287 -0.069 0.000 0.941 169 K CB 0.648 33.108 32.500 -0.066 0.000 1.023 169 K HN 0.479 nan 8.250 nan 0.000 0.477 170 P HA 0.108 nan 4.420 nan 0.000 0.274 170 P C -0.956 176.262 177.300 -0.136 0.000 1.246 170 P CA -0.543 62.506 63.100 -0.085 0.000 0.795 170 P CB 0.751 32.416 31.700 -0.057 0.000 1.006 171 A N 1.787 124.491 122.820 -0.193 0.000 2.271 171 A HA 0.445 4.772 4.320 0.012 0.000 0.317 171 A C -0.410 176.882 177.584 -0.487 0.000 1.245 171 A CA -0.559 51.256 52.037 -0.370 0.000 0.857 171 A CB -0.375 18.332 19.000 -0.488 0.000 1.175 171 A HN 0.472 nan 8.150 nan 0.000 0.512 172 N N 1.851 120.304 118.700 -0.411 0.000 2.437 172 N HA 0.578 5.325 4.740 0.012 0.000 0.259 172 N C -0.907 174.396 175.510 -0.346 0.000 0.983 172 N CA 0.027 52.908 53.050 -0.282 0.000 0.937 172 N CB 0.537 38.947 38.487 -0.129 0.000 1.122 172 N HN 0.519 nan 8.380 nan 0.000 0.499 173 F N 0.577 120.497 119.950 -0.051 0.000 2.375 173 F HA 0.680 5.214 4.527 0.012 0.000 0.317 173 F C 0.905 176.681 175.800 -0.039 0.000 1.124 173 F CA -1.131 56.840 58.000 -0.049 0.000 1.050 173 F CB 0.802 39.768 39.000 -0.056 0.000 1.314 173 F HN 0.295 nan 8.300 nan 0.000 0.511 174 A N 1.895 124.833 122.820 0.196 0.000 2.323 174 A HA 0.648 4.976 4.320 0.012 0.000 0.305 174 A C -1.702 175.935 177.584 0.088 0.000 1.275 174 A CA -0.440 51.658 52.037 0.102 0.000 0.804 174 A CB 0.501 19.533 19.000 0.052 0.000 1.152 174 A HN 0.579 nan 8.150 nan 0.000 0.487 175 L N 2.284 123.539 121.223 0.053 0.000 2.318 175 L HA 0.488 4.835 4.340 0.012 0.000 0.277 175 L C -0.002 176.859 176.870 -0.015 0.000 1.008 175 L CA 0.227 55.062 54.840 -0.009 0.000 0.846 175 L CB 0.057 42.069 42.059 -0.078 0.000 1.220 175 L HN 0.896 nan 8.230 nan 0.000 0.423 176 E N 3.092 123.284 120.200 -0.014 0.000 2.302 176 E HA -0.268 4.089 4.350 0.012 0.000 0.186 176 E C -0.358 176.238 176.600 -0.007 0.000 1.444 176 E CA 0.787 57.179 56.400 -0.013 0.000 0.671 176 E CB -1.147 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 -0.147 120.251 120.400 -0.002 0.000 2.737 177 D HA -0.231 4.416 4.640 0.012 0.000 0.233 177 D C -0.322 175.978 176.300 -0.000 0.000 1.155 177 D CA 1.605 55.604 54.000 -0.001 0.000 0.667 177 D CB -0.233 40.564 40.800 -0.004 0.000 1.060 177 D HN 0.411 nan 8.370 nan 0.000 0.427 178 R N -0.095 120.408 120.500 0.005 0.000 2.745 178 R HA 0.222 4.569 4.340 0.012 0.000 0.290 178 R C -1.081 175.232 176.300 0.021 0.000 1.260 178 R CA -0.928 55.176 56.100 0.007 0.000 1.045 178 R CB 0.748 31.049 30.300 0.001 0.000 1.257 178 R HN 0.115 nan 8.270 nan 0.000 0.400 179 L N 0.845 122.083 121.223 0.026 0.000 2.499 179 L HA 0.305 4.653 4.340 0.012 0.000 0.273 179 L C -0.217 176.687 176.870 0.057 0.000 1.195 179 L CA 0.685 55.554 54.840 0.048 0.000 0.882 179 L CB 0.343 42.418 42.059 0.027 0.000 1.133 179 L HN 0.535 nan 8.230 nan 0.000 0.483 180 E N 1.809 122.077 120.200 0.113 0.000 2.259 180 E HA 0.665 5.023 4.350 0.012 0.000 0.257 180 E C -0.940 175.757 176.600 0.163 0.000 0.998 180 E CA -1.026 55.443 56.400 0.116 0.000 0.866 180 E CB 1.730 31.484 29.700 0.090 0.000 1.220 180 E HN 0.719 nan 8.360 nan 0.000 0.415 181 S N 0.586 116.362 115.700 0.127 0.000 2.736 181 S HA 0.258 4.735 4.470 0.012 0.000 0.285 181 S C -1.423 173.235 174.600 0.096 0.000 1.163 181 S CA -0.732 57.519 58.200 0.085 0.000 1.025 181 S CB 0.647 63.863 63.200 0.027 0.000 1.030 181 S HN 0.384 nan 8.310 nan 0.000 0.486 182 K N 5.337 125.810 120.400 0.121 0.000 2.270 182 K HA 0.626 4.954 4.320 0.012 0.000 0.255 182 K C -1.368 175.264 176.600 0.052 0.000 0.936 182 K CA -0.688 55.670 56.287 0.119 0.000 0.809 182 K CB 1.004 33.662 32.500 0.264 0.000 1.131 182 K HN 0.631 nan 8.250 nan 0.000 0.427 183 L N 1.929 123.203 121.223 0.085 0.000 2.319 183 L HA 0.356 4.704 4.340 0.012 0.000 0.267 183 L C -0.819 176.167 176.870 0.193 0.000 1.011 183 L CA -0.898 53.984 54.840 0.069 0.000 0.818 183 L CB 1.957 44.053 42.059 0.061 0.000 1.316 183 L HN 0.700 nan 8.230 nan 0.000 0.432 184 D N 0.833 121.277 120.400 0.073 0.000 2.446 184 D HA 0.238 4.885 4.640 0.012 0.000 0.251 184 D C -1.316 174.967 176.300 -0.029 0.000 1.137 184 D CA -0.213 53.909 54.000 0.203 0.000 0.890 184 D CB 0.449 41.379 40.800 0.216 0.000 1.071 184 D HN 0.099 nan 8.370 nan 0.000 0.528 185 Y N 1.922 122.275 120.300 0.089 0.000 2.350 185 Y HA 0.311 4.868 4.550 0.012 0.000 0.340 185 Y C 0.706 176.687 175.900 0.135 0.000 1.006 185 Y CA -0.250 57.877 58.100 0.045 0.000 1.166 185 Y CB 1.161 39.705 38.460 0.140 0.000 1.168 185 Y HN 0.150 nan 8.280 nan 0.000 0.502 186 Q N 3.631 123.516 119.800 0.141 0.000 2.333 186 Q HA 0.392 4.739 4.340 0.012 0.000 0.265 186 Q C -1.472 174.665 176.000 0.228 0.000 0.989 186 Q CA -1.091 54.759 55.803 0.078 0.000 0.842 186 Q CB 2.222 30.954 28.738 -0.010 0.000 1.262 186 Q HN 0.466 nan 8.270 nan 0.000 0.451 187 L N 3.755 125.032 121.223 0.090 0.000 2.295 187 L HA 0.366 4.713 4.340 0.012 0.000 0.281 187 L C -0.890 175.884 176.870 -0.160 0.000 1.018 187 L CA -0.201 54.655 54.840 0.028 0.000 0.841 187 L CB 0.834 42.785 42.059 -0.179 0.000 1.218 187 L HN 0.435 nan 8.230 nan 0.000 0.424 188 R N 6.359 126.808 120.500 -0.085 0.000 2.254 188 R HA 0.614 4.961 4.340 0.012 0.000 0.318 188 R C -0.763 175.480 176.300 -0.096 0.000 1.031 188 R CA -0.388 55.649 56.100 -0.106 0.000 0.905 188 R CB 0.956 31.224 30.300 -0.054 0.000 1.050 188 R HN 0.780 nan 8.270 nan 0.000 0.456 189 I N -1.211 119.295 120.570 -0.107 0.000 2.686 189 I HA 0.461 4.638 4.170 0.012 0.000 0.295 189 I C -0.144 176.077 176.117 0.173 0.000 1.114 189 I CA -0.926 60.372 61.300 -0.002 0.000 1.038 189 I CB 2.425 40.338 38.000 -0.144 0.000 1.238 189 I HN 0.402 nan 8.210 nan 0.000 0.420 190 S N 4.256 120.096 115.700 0.233 0.000 2.501 190 S HA 0.601 5.078 4.470 0.012 0.000 0.301 190 S C -0.276 174.431 174.600 0.179 0.000 1.096 190 S CA -0.830 57.495 58.200 0.209 0.000 1.063 190 S CB 1.848 65.105 63.200 0.096 0.000 1.042 190 S HN 0.899 nan 8.310 nan 0.000 0.494 191 R N 1.648 122.040 120.500 -0.179 0.000 2.594 191 R HA 0.155 4.503 4.340 0.012 0.000 0.272 191 R C -0.163 175.866 176.300 -0.451 0.000 1.074 191 R CA -0.003 55.602 56.100 -0.824 0.000 1.105 191 R CB 0.262 29.827 30.300 -1.226 0.000 1.008 191 R HN 0.794 nan 8.270 nan 0.000 0.472 192 Q N 4.245 123.735 119.800 -0.517 0.000 2.844 192 Q HA 0.058 4.405 4.340 0.012 0.000 0.235 192 Q C -1.005 174.703 176.000 -0.486 0.000 1.336 192 Q CA -0.339 55.213 55.803 -0.419 0.000 1.026 192 Q CB -0.080 28.497 28.738 -0.269 0.000 1.513 192 Q HN 0.489 nan 8.270 nan 0.000 0.577 193 Y N -0.688 119.334 120.300 -0.464 0.000 2.578 193 Y HA 0.161 4.719 4.550 0.012 0.000 0.339 193 Y C 0.445 176.329 175.900 -0.026 0.000 1.231 193 Y CA -0.338 57.412 58.100 -0.583 0.000 1.461 193 Y CB 0.293 38.386 38.460 -0.613 0.000 1.323 193 Y HN 0.495 nan 8.280 nan 0.000 0.590 194 F N -0.333 119.587 119.950 -0.050 0.000 1.812 194 F HA -0.222 4.313 4.527 0.013 0.000 0.249 194 F C 1.756 177.646 175.800 0.149 0.000 1.281 194 F CA 1.090 59.112 58.000 0.036 0.000 1.195 194 F CB -1.185 37.714 39.000 -0.168 0.000 2.117 194 F HN 0.417 nan 8.300 nan 0.000 0.101 195 S N 1.058 116.781 115.700 0.037 0.000 2.484 195 S HA -0.233 4.244 4.470 0.012 0.000 0.250 195 S C 1.470 176.090 174.600 0.033 0.000 0.995 195 S CA 1.811 59.983 58.200 -0.045 0.000 0.967 195 S CB -1.013 62.282 63.200 0.158 0.000 0.752 195 S HN 0.590 nan 8.310 nan 0.000 0.517 196 Y N 1.030 121.255 120.300 -0.125 0.000 2.395 196 Y HA 0.218 4.775 4.550 0.012 0.000 0.293 196 Y C 1.969 177.827 175.900 -0.070 0.000 1.123 196 Y CA -0.560 57.498 58.100 -0.071 0.000 1.227 196 Y CB -0.648 37.759 38.460 -0.088 0.000 1.012 196 Y HN 0.262 nan 8.280 nan 0.000 0.552 197 I N 0.111 120.703 120.570 0.036 0.000 2.185 197 I HA -0.111 4.067 4.170 0.012 0.000 0.235 197 I C -0.614 175.432 176.117 -0.118 0.000 1.069 197 I CA 0.697 61.984 61.300 -0.021 0.000 1.354 197 I CB -1.610 36.397 38.000 0.012 0.000 1.093 197 I HN -0.068 nan 8.210 nan 0.000 0.411 198 P HA -0.100 nan 4.420 nan 0.000 0.223 198 P C 0.649 177.901 177.300 -0.081 0.000 1.144 198 P CA 1.438 64.455 63.100 -0.139 0.000 0.783 198 P CB -0.050 31.529 31.700 -0.201 0.000 0.771 199 N N -2.606 116.044 118.700 -0.083 0.000 2.257 199 N HA 0.145 4.892 4.740 0.012 0.000 0.200 199 N C 0.886 176.421 175.510 0.041 0.000 1.163 199 N CA 0.214 53.249 53.050 -0.024 0.000 0.891 199 N CB 0.919 39.369 38.487 -0.060 0.000 1.067 199 N HN 0.086 nan 8.380 nan 0.000 0.497 200 I N 0.172 120.722 120.570 -0.033 0.000 3.680 200 I HA 0.094 4.272 4.170 0.012 0.000 0.261 200 I C 1.770 177.765 176.117 -0.205 0.000 1.121 200 I CA 0.043 61.319 61.300 -0.039 0.000 1.429 200 I CB -0.353 37.644 38.000 -0.005 0.000 1.719 200 I HN -0.198 nan 8.210 nan 0.000 0.413 201 I N 1.678 122.187 120.570 -0.102 0.000 2.113 201 I HA -0.240 3.937 4.170 0.012 0.000 0.238 201 I C 2.683 178.639 176.117 -0.269 0.000 1.070 201 I CA 1.687 62.929 61.300 -0.097 0.000 1.332 201 I CB -0.964 37.073 38.000 0.061 0.000 1.044 201 I HN 0.135 nan 8.210 nan 0.000 0.402 202 L N 0.428 121.463 121.223 -0.313 0.000 1.943 202 L HA -0.188 4.159 4.340 0.012 0.000 0.215 202 L C -0.051 176.301 176.870 -0.863 0.000 1.074 202 L CA 2.054 56.520 54.840 -0.624 0.000 0.759 202 L CB -2.208 39.526 42.059 -0.542 0.000 0.888 202 L HN 0.126 nan 8.230 nan 0.000 0.433 203 P HA -0.249 nan 4.420 nan 0.000 0.217 203 P C 1.786 178.685 177.300 -0.668 0.000 1.151 203 P CA 1.712 64.568 63.100 -0.406 0.000 0.849 203 P CB -0.108 31.524 31.700 -0.114 0.000 0.787 204 M N -1.623 117.421 119.600 -0.926 0.000 2.229 204 M HA -0.122 4.366 4.480 0.012 0.000 0.264 204 M C 1.843 177.802 176.300 -0.569 0.000 1.063 204 M CA 1.613 56.349 55.300 -0.940 0.000 1.114 204 M CB -0.516 31.611 32.600 -0.790 0.000 1.387 204 M HN -0.055 nan 8.290 nan 0.000 0.420 205 L N -0.622 120.249 121.223 -0.587 0.000 2.005 205 L HA -0.202 4.145 4.340 0.012 0.000 0.207 205 L C 2.276 178.625 176.870 -0.868 0.000 1.072 205 L CA 1.472 55.877 54.840 -0.725 0.000 0.744 205 L CB -0.748 40.985 42.059 -0.543 0.000 0.895 205 L HN 0.261 nan 8.230 nan 0.000 0.433 206 F N 0.621 120.296 119.950 -0.458 0.000 2.085 206 F HA -0.370 4.165 4.527 0.013 0.000 0.299 206 F C 2.557 178.187 175.800 -0.284 0.000 1.096 206 F CA 1.517 59.377 58.000 -0.234 0.000 1.227 206 F CB -0.538 38.414 39.000 -0.080 0.000 0.983 206 F HN 0.164 nan 8.300 nan 0.000 0.482 207 I N -0.624 119.889 120.570 -0.095 0.000 2.208 207 I HA -0.265 3.912 4.170 0.012 0.000 0.245 207 I C 2.341 178.295 176.117 -0.272 0.000 1.097 207 I CA 1.477 62.720 61.300 -0.095 0.000 1.363 207 I CB -0.820 37.178 38.000 -0.005 0.000 1.051 207 I HN 0.173 nan 8.210 nan 0.000 0.413 208 L N 0.541 121.438 121.223 -0.543 0.000 2.127 208 L HA -0.163 4.184 4.340 0.012 0.000 0.211 208 L C 2.125 178.279 176.870 -1.193 0.000 1.089 208 L CA 1.897 56.150 54.840 -0.978 0.000 0.757 208 L CB -0.601 40.760 42.059 -1.165 0.000 0.899 208 L HN 0.146 nan 8.230 nan 0.000 0.434 209 F N 0.016 119.576 119.950 -0.650 0.000 2.053 209 F HA -0.053 4.481 4.527 0.011 0.000 0.292 209 F C 2.420 178.048 175.800 -0.287 0.000 1.125 209 F CA 1.136 58.862 58.000 -0.456 0.000 1.193 209 F CB -1.218 37.749 39.000 -0.054 0.000 0.996 209 F HN -0.060 nan 8.300 nan 0.000 0.470 210 I N 0.242 120.823 120.570 0.018 0.000 2.229 210 I HA -0.428 3.750 4.170 0.012 0.000 0.250 210 I C 2.687 178.753 176.117 -0.085 0.000 1.096 210 I CA 1.799 63.087 61.300 -0.019 0.000 1.358 210 I CB -0.948 37.041 38.000 -0.019 0.000 1.047 210 I HN 0.287 nan 8.210 nan 0.000 0.422 211 S N 2.048 117.604 115.700 -0.241 0.000 2.368 211 S HA -0.233 4.244 4.470 0.012 0.000 0.226 211 S C 1.426 175.912 174.600 -0.189 0.000 1.044 211 S CA 2.026 60.053 58.200 -0.289 0.000 1.062 211 S CB -0.627 62.156 63.200 -0.696 0.000 0.931 211 S HN 0.676 nan 8.310 nan 0.000 0.440 212 W N 0.878 122.023 121.300 -0.258 0.000 3.194 212 W HA 0.594 5.260 4.660 0.010 0.000 0.408 212 W C 1.467 177.849 176.519 -0.229 0.000 1.072 212 W CA -0.624 56.420 57.345 -0.503 0.000 1.953 212 W CB -1.554 27.581 29.460 -0.542 0.000 1.091 212 W HN 0.075 nan 8.180 nan 0.000 0.699 213 T N 1.708 116.384 114.554 0.204 0.000 2.759 213 T HA -0.156 4.202 4.350 0.012 0.000 0.269 213 T C 1.889 176.750 174.700 0.268 0.000 1.042 213 T CA 2.453 64.650 62.100 0.162 0.000 1.140 213 T CB -0.263 68.627 68.868 0.037 0.000 0.864 213 T HN 0.319 nan 8.240 nan 0.000 0.455 214 A N -0.463 122.411 122.820 0.090 0.000 2.247 214 A HA 0.209 4.536 4.320 0.012 0.000 0.205 214 A C 1.551 179.261 177.584 0.209 0.000 1.261 214 A CA 0.365 52.466 52.037 0.107 0.000 0.853 214 A CB -1.053 17.967 19.000 0.033 0.000 0.793 214 A HN 0.685 nan 8.150 nan 0.000 0.487 215 F N -1.879 118.258 119.950 0.311 0.000 2.262 215 F HA -0.045 4.488 4.527 0.010 0.000 0.292 215 F C 1.484 177.263 175.800 -0.036 0.000 1.081 215 F CA -0.216 57.801 58.000 0.029 0.000 1.355 215 F CB -0.007 38.859 39.000 -0.223 0.000 1.069 215 F HN 0.440 nan 8.300 nan 0.000 0.506 216 W N 1.601 123.008 121.300 0.179 0.000 3.314 216 W HA 0.208 4.873 4.660 0.009 0.000 0.413 216 W C 0.395 176.959 176.519 0.075 0.000 1.007 216 W CA 0.134 57.535 57.345 0.094 0.000 1.881 216 W CB -0.370 29.131 29.460 0.067 0.000 0.928 216 W HN -0.157 nan 8.180 nan 0.000 0.818 217 S N -0.740 115.114 115.700 0.257 0.000 2.564 217 S HA 0.461 4.939 4.470 0.012 0.000 0.274 217 S C 0.547 175.233 174.600 0.143 0.000 1.124 217 S CA -0.352 57.958 58.200 0.183 0.000 0.869 217 S CB 1.843 65.145 63.200 0.171 0.000 1.105 217 S HN -0.002 nan 8.310 nan 0.000 0.472 218 T N 0.928 115.556 114.554 0.123 0.000 2.975 218 T HA 0.163 4.520 4.350 0.012 0.000 0.257 218 T C 0.460 175.251 174.700 0.151 0.000 1.003 218 T CA 0.092 62.263 62.100 0.118 0.000 0.932 218 T CB 0.060 68.977 68.868 0.081 0.000 1.087 218 T HN 0.709 nan 8.240 nan 0.000 0.512 219 S N 1.957 117.740 115.700 0.139 0.000 2.465 219 S HA 0.213 4.690 4.470 0.012 0.000 0.280 219 S C 0.711 175.419 174.600 0.179 0.000 1.232 219 S CA -0.690 57.596 58.200 0.143 0.000 1.066 219 S CB 0.373 63.629 63.200 0.094 0.000 0.929 219 S HN 0.266 nan 8.310 nan 0.000 0.494 220 Y N 3.037 123.362 120.300 0.042 0.000 2.200 220 Y HA -0.058 4.496 4.550 0.007 0.000 0.290 220 Y C 2.342 178.217 175.900 -0.043 0.000 1.137 220 Y CA 1.838 59.906 58.100 -0.054 0.000 1.163 220 Y CB -0.363 37.920 38.460 -0.294 0.000 0.988 220 Y HN 0.793 nan 8.280 nan 0.000 0.518 221 E N 0.536 120.732 120.200 -0.005 0.000 2.097 221 E HA -0.212 4.145 4.350 0.012 0.000 0.196 221 E C 1.844 178.392 176.600 -0.085 0.000 1.000 221 E CA 1.547 57.903 56.400 -0.074 0.000 0.804 221 E CB -0.400 29.301 29.700 0.002 0.000 0.740 221 E HN 0.476 nan 8.360 nan 0.000 0.454 222 A N -0.282 122.522 122.820 -0.027 0.000 2.308 222 A HA 0.115 4.442 4.320 0.012 0.000 0.217 222 A C 1.472 179.050 177.584 -0.011 0.000 1.216 222 A CA 0.068 52.097 52.037 -0.014 0.000 0.864 222 A CB 0.010 19.021 19.000 0.018 0.000 0.902 222 A HN 0.090 nan 8.150 nan 0.000 0.499 223 N N -0.562 118.121 118.700 -0.028 0.000 2.388 223 N HA -0.015 4.732 4.740 0.012 0.000 0.176 223 N C 1.728 177.193 175.510 -0.074 0.000 1.062 223 N CA 1.418 54.467 53.050 -0.002 0.000 0.895 223 N CB 0.389 38.930 38.487 0.091 0.000 1.018 223 N HN 0.406 nan 8.380 nan 0.000 0.456 224 V N -2.413 117.378 119.914 -0.205 0.000 2.426 224 V HA 0.041 4.168 4.120 0.012 0.000 0.242 224 V C 1.740 177.767 176.094 -0.113 0.000 1.036 224 V CA 1.359 63.533 62.300 -0.210 0.000 1.044 224 V CB -1.225 30.360 31.823 -0.396 0.000 0.688 224 V HN -0.003 nan 8.190 nan 0.000 0.462 225 T N 1.298 115.787 114.554 -0.108 0.000 3.003 225 T HA -0.078 4.280 4.350 0.012 0.000 0.270 225 T C 1.473 176.155 174.700 -0.030 0.000 1.153 225 T CA 1.849 63.915 62.100 -0.057 0.000 1.089 225 T CB -0.324 68.516 68.868 -0.047 0.000 0.838 225 T HN 0.314 nan 8.240 nan 0.000 0.562 226 L N -0.046 121.159 121.223 -0.030 0.000 2.546 226 L HA 0.154 4.501 4.340 0.012 0.000 0.185 226 L C 2.504 179.376 176.870 0.003 0.000 1.247 226 L CA 0.804 55.638 54.840 -0.010 0.000 0.848 226 L CB -0.902 41.155 42.059 -0.004 0.000 1.133 226 L HN 0.058 nan 8.230 nan 0.000 0.504 227 V N -0.060 119.855 119.914 0.002 0.000 2.380 227 V HA -0.256 3.871 4.120 0.012 0.000 0.251 227 V C 2.535 178.697 176.094 0.114 0.000 1.063 227 V CA 1.456 63.778 62.300 0.037 0.000 1.055 227 V CB -0.786 31.066 31.823 0.048 0.000 0.657 227 V HN 0.252 nan 8.190 nan 0.000 0.455 228 V N -0.348 119.601 119.914 0.057 0.000 2.302 228 V HA -0.183 3.945 4.120 0.012 0.000 0.243 228 V C 2.602 178.725 176.094 0.049 0.000 1.036 228 V CA 2.121 64.454 62.300 0.055 0.000 1.020 228 V CB -0.497 31.329 31.823 0.004 0.000 0.657 228 V HN 0.545 nan 8.190 nan 0.000 0.453 229 S N 0.450 116.167 115.700 0.028 0.000 2.407 229 S HA -0.252 4.225 4.470 0.012 0.000 0.235 229 S C 2.092 176.721 174.600 0.049 0.000 1.036 229 S CA 2.175 60.390 58.200 0.024 0.000 1.013 229 S CB -0.430 62.777 63.200 0.011 0.000 0.820 229 S HN 0.900 nan 8.310 nan 0.000 0.476 230 T N 0.115 114.725 114.554 0.093 0.000 2.937 230 T HA 0.095 4.453 4.350 0.012 0.000 0.260 230 T C 1.730 176.504 174.700 0.124 0.000 1.051 230 T CA 0.703 62.893 62.100 0.151 0.000 1.141 230 T CB -0.509 68.478 68.868 0.199 0.000 0.879 230 T HN 0.213 nan 8.240 nan 0.000 0.459 231 L N 1.293 122.559 121.223 0.072 0.000 2.012 231 L HA 0.048 4.396 4.340 0.012 0.000 0.210 231 L C 2.362 179.129 176.870 -0.172 0.000 1.073 231 L CA 1.374 55.990 54.840 -0.373 0.000 0.748 231 L CB -0.962 41.004 42.059 -0.156 0.000 0.891 231 L HN 0.309 nan 8.230 nan 0.000 0.431 232 I N -0.338 120.208 120.570 -0.041 0.000 2.074 232 I HA -0.444 3.734 4.170 0.012 0.000 0.238 232 I C 2.471 178.582 176.117 -0.011 0.000 1.037 232 I CA 1.887 63.179 61.300 -0.013 0.000 1.301 232 I CB -0.602 37.396 38.000 -0.002 0.000 1.016 232 I HN 0.445 nan 8.210 nan 0.000 0.400 233 A N -0.850 121.980 122.820 0.017 0.000 2.076 233 A HA -0.307 4.021 4.320 0.012 0.000 0.220 233 A C 2.010 179.684 177.584 0.150 0.000 1.160 233 A CA 2.053 54.129 52.037 0.066 0.000 0.653 233 A CB -0.946 18.123 19.000 0.116 0.000 0.801 233 A HN 0.636 nan 8.150 nan 0.000 0.455 234 H N -0.226 118.799 119.070 -0.076 0.000 2.333 234 H HA 0.022 4.585 4.556 0.012 0.000 0.302 234 H C 1.719 176.978 175.328 -0.115 0.000 1.075 234 H CA 1.864 57.816 56.048 -0.161 0.000 1.348 234 H CB -0.227 29.169 29.762 -0.611 0.000 1.393 234 H HN 0.409 nan 8.280 nan 0.000 0.509 235 I N 0.446 120.978 120.570 -0.063 0.000 2.194 235 I HA -0.312 3.866 4.170 0.012 0.000 0.246 235 I C 2.531 178.595 176.117 -0.088 0.000 1.093 235 I CA 1.283 62.579 61.300 -0.007 0.000 1.355 235 I CB -0.449 37.588 38.000 0.062 0.000 1.046 235 I HN 0.413 nan 8.210 nan 0.000 0.413 236 A N -0.326 122.425 122.820 -0.115 0.000 2.178 236 A HA -0.125 4.202 4.320 0.012 0.000 0.218 236 A C 1.902 179.238 177.584 -0.414 0.000 1.157 236 A CA 1.343 53.240 52.037 -0.233 0.000 0.689 236 A CB -0.692 18.156 19.000 -0.253 0.000 0.787 236 A HN 0.394 nan 8.150 nan 0.000 0.465 237 F N -1.147 118.653 119.950 -0.251 0.000 2.343 237 F HA 0.085 4.618 4.527 0.012 0.000 0.286 237 F C 2.046 177.675 175.800 -0.285 0.000 1.057 237 F CA 0.849 58.679 58.000 -0.283 0.000 1.365 237 F CB -0.507 38.282 39.000 -0.350 0.000 1.114 237 F HN 0.272 nan 8.300 nan 0.000 0.545 238 N N 0.807 119.393 118.700 -0.190 0.000 2.132 238 N HA -0.236 4.511 4.740 0.012 0.000 0.191 238 N C 1.692 177.160 175.510 -0.071 0.000 1.015 238 N CA 1.529 54.509 53.050 -0.118 0.000 0.864 238 N CB -0.223 38.257 38.487 -0.012 0.000 1.006 238 N HN 0.157 nan 8.380 nan 0.000 0.430 239 I N -0.389 120.128 120.570 -0.088 0.000 2.286 239 I HA -0.126 4.051 4.170 0.012 0.000 0.245 239 I C 1.897 177.941 176.117 -0.122 0.000 1.104 239 I CA 0.388 61.633 61.300 -0.092 0.000 1.397 239 I CB -0.213 37.731 38.000 -0.093 0.000 1.072 239 I HN 0.250 nan 8.210 nan 0.000 0.417 240 L N -0.390 120.737 121.223 -0.160 0.000 2.079 240 L HA -0.189 4.158 4.340 0.012 0.000 0.210 240 L C 2.267 179.053 176.870 -0.139 0.000 1.081 240 L CA 1.834 56.572 54.840 -0.169 0.000 0.752 240 L CB -0.355 41.568 42.059 -0.227 0.000 0.896 240 L HN 0.046 nan 8.230 nan 0.000 0.433 241 V N -0.921 118.916 119.914 -0.128 0.000 2.426 241 V HA -0.164 3.964 4.120 0.012 0.000 0.242 241 V C 2.389 178.364 176.094 -0.199 0.000 1.036 241 V CA 1.431 63.636 62.300 -0.158 0.000 1.044 241 V CB -0.421 31.323 31.823 -0.132 0.000 0.688 241 V HN 0.526 nan 8.190 nan 0.000 0.462 242 E N -0.296 119.812 120.200 -0.153 0.000 2.273 242 E HA -0.248 4.109 4.350 0.012 0.000 0.198 242 E C 2.098 178.609 176.600 -0.149 0.000 1.002 242 E CA 1.654 57.965 56.400 -0.148 0.000 0.828 242 E CB 0.033 29.679 29.700 -0.090 0.000 0.747 242 E HN 0.560 nan 8.360 nan 0.000 0.491 243 T N 0.211 114.685 114.554 -0.133 0.000 2.814 243 T HA 0.000 4.358 4.350 0.012 0.000 0.254 243 T C 1.193 175.827 174.700 -0.110 0.000 1.037 243 T CA 0.472 62.506 62.100 -0.109 0.000 1.143 243 T CB -0.039 68.773 68.868 -0.093 0.000 0.866 243 T HN 0.140 nan 8.240 nan 0.000 0.431 244 N N 1.709 120.340 118.700 -0.114 0.000 2.683 244 N HA 0.170 4.918 4.740 0.012 0.000 0.256 244 N C -1.118 174.318 175.510 -0.123 0.000 1.270 244 N CA 0.155 53.160 53.050 -0.076 0.000 0.954 244 N CB 0.041 38.510 38.487 -0.031 0.000 1.289 244 N HN 0.183 nan 8.380 nan 0.000 0.508 245 L N 0.401 121.497 121.223 -0.212 0.000 2.556 245 L HA 0.460 4.808 4.340 0.012 0.000 0.257 245 L C -2.385 174.295 176.870 -0.318 0.000 0.955 245 L CA -1.636 52.979 54.840 -0.376 0.000 0.850 245 L CB 2.598 44.333 42.059 -0.540 0.000 1.398 245 L HN -0.060 nan 8.230 nan 0.000 0.412 246 P HA 0.300 nan 4.420 nan 0.000 0.281 246 P C -1.173 176.013 177.300 -0.190 0.000 1.281 246 P CA -0.605 62.370 63.100 -0.208 0.000 0.811 246 P CB 0.701 32.336 31.700 -0.110 0.000 1.154 247 K N 1.052 121.387 120.400 -0.109 0.000 2.187 247 K HA 0.161 4.489 4.320 0.012 0.000 0.242 247 K C 0.358 176.888 176.600 -0.118 0.000 1.179 247 K CA 0.095 56.318 56.287 -0.107 0.000 1.097 247 K CB -1.247 31.215 32.500 -0.064 0.000 1.634 247 K HN 0.519 nan 8.250 nan 0.000 0.335 248 T N -0.515 113.903 114.554 -0.226 0.000 2.940 248 T HA 0.135 4.493 4.350 0.012 0.000 0.309 248 T C -1.065 173.448 174.700 -0.312 0.000 1.056 248 T CA -0.899 60.949 62.100 -0.421 0.000 1.137 248 T CB 0.785 69.087 68.868 -0.943 0.000 0.976 248 T HN 0.244 nan 8.240 nan 0.000 0.547 249 P HA 0.185 nan 4.420 nan 0.000 0.261 249 P C -0.447 176.897 177.300 0.073 0.000 1.268 249 P CA -0.034 63.065 63.100 -0.001 0.000 0.833 249 P CB -0.212 31.558 31.700 0.117 0.000 1.231 250 Y N -2.216 118.118 120.300 0.058 0.000 2.833 250 Y HA 0.791 5.348 4.550 0.012 0.000 0.319 250 Y C -0.170 175.775 175.900 0.075 0.000 1.254 250 Y CA -2.254 55.885 58.100 0.064 0.000 1.138 250 Y CB 0.124 38.624 38.460 0.067 0.000 1.352 250 Y HN -0.346 nan 8.280 nan 0.000 0.546 251 M N 2.146 121.946 119.600 0.334 0.000 2.268 251 M HA 0.438 4.926 4.480 0.012 0.000 0.344 251 M C -0.704 175.806 176.300 0.350 0.000 1.106 251 M CA -0.393 55.060 55.300 0.255 0.000 1.010 251 M CB 1.350 34.117 32.600 0.277 0.000 1.649 251 M HN 0.846 nan 8.290 nan 0.000 0.443 252 T N 2.873 117.578 114.554 0.252 0.000 2.766 252 T HA 0.084 4.442 4.350 0.012 0.000 0.295 252 T C 0.573 175.569 174.700 0.493 0.000 1.024 252 T CA -0.215 62.071 62.100 0.311 0.000 1.018 252 T CB 0.298 69.300 68.868 0.222 0.000 1.002 252 T HN 0.686 nan 8.240 nan 0.000 0.532 253 Y N 1.671 122.216 120.300 0.408 0.000 2.130 253 Y HA -0.081 4.476 4.550 0.013 0.000 0.287 253 Y C 2.730 178.952 175.900 0.537 0.000 1.124 253 Y CA 2.132 60.686 58.100 0.757 0.000 1.118 253 Y CB -1.190 37.703 38.460 0.722 0.000 0.994 253 Y HN 0.753 nan 8.280 nan 0.000 0.497 254 T N -1.293 113.479 114.554 0.363 0.000 2.962 254 T HA -0.034 4.324 4.350 0.012 0.000 0.270 254 T C 2.058 176.819 174.700 0.101 0.000 1.088 254 T CA 0.928 63.118 62.100 0.149 0.000 1.127 254 T CB -0.968 68.083 68.868 0.305 0.000 0.883 254 T HN 0.491 nan 8.240 nan 0.000 0.493 255 G N 0.915 109.808 108.800 0.156 0.000 2.484 255 G HA2 0.184 4.152 3.960 0.012 0.000 0.218 255 G HA3 0.184 4.152 3.960 0.012 0.000 0.218 255 G C 1.609 176.613 174.900 0.173 0.000 1.130 255 G CA 0.564 45.743 45.100 0.131 0.000 0.784 255 G HN 0.627 nan 8.290 nan 0.000 0.543 256 A N 1.747 124.666 122.820 0.164 0.000 1.831 256 A HA 0.103 4.430 4.320 0.012 0.000 0.213 256 A C 2.396 180.022 177.584 0.071 0.000 1.223 256 A CA 1.326 53.432 52.037 0.115 0.000 0.604 256 A CB -0.634 18.398 19.000 0.052 0.000 0.878 256 A HN 0.638 nan 8.150 nan 0.000 0.450 257 I N -2.155 118.345 120.570 -0.117 0.000 2.423 257 I HA -0.198 3.979 4.170 0.012 0.000 0.254 257 I C 2.153 178.271 176.117 0.001 0.000 1.151 257 I CA 1.718 62.932 61.300 -0.144 0.000 1.421 257 I CB -0.326 37.494 38.000 -0.299 0.000 1.079 257 I HN 0.316 nan 8.210 nan 0.000 0.431 258 I N 0.080 120.688 120.570 0.064 0.000 2.546 258 I HA -0.216 3.961 4.170 0.012 0.000 0.255 258 I C 2.279 178.553 176.117 0.261 0.000 1.163 258 I CA 1.335 62.713 61.300 0.131 0.000 1.457 258 I CB 0.017 38.060 38.000 0.071 0.000 1.092 258 I HN 0.353 nan 8.210 nan 0.000 0.434 259 F N 0.488 120.531 119.950 0.156 0.000 2.220 259 F HA -0.106 4.429 4.527 0.013 0.000 0.290 259 F C 2.365 178.276 175.800 0.186 0.000 1.080 259 F CA 0.907 59.071 58.000 0.274 0.000 1.318 259 F CB -0.149 38.960 39.000 0.181 0.000 1.063 259 F HN -0.124 nan 8.300 nan 0.000 0.498 260 M N 0.487 120.273 119.600 0.309 0.000 2.260 260 M HA -0.215 4.272 4.480 0.012 0.000 0.261 260 M C 1.782 178.055 176.300 -0.045 0.000 1.066 260 M CA 1.556 56.931 55.300 0.124 0.000 1.082 260 M CB -0.446 32.151 32.600 -0.005 0.000 1.388 260 M HN 0.235 nan 8.290 nan 0.000 0.419 261 I N -0.052 120.474 120.570 -0.073 0.000 2.179 261 I HA -0.287 3.891 4.170 0.012 0.000 0.242 261 I C 2.160 178.189 176.117 -0.147 0.000 1.088 261 I CA 1.442 62.635 61.300 -0.179 0.000 1.357 261 I CB -1.877 35.922 38.000 -0.335 0.000 1.051 261 I HN 0.259 nan 8.210 nan 0.000 0.409 262 Y N 0.863 121.013 120.300 -0.251 0.000 2.132 262 Y HA -0.286 4.272 4.550 0.012 0.000 0.280 262 Y C 2.445 178.329 175.900 -0.026 0.000 1.193 262 Y CA 1.379 59.324 58.100 -0.259 0.000 1.157 262 Y CB -0.668 37.541 38.460 -0.418 0.000 0.966 262 Y HN 0.086 nan 8.280 nan 0.000 0.511 263 L N -1.885 119.430 121.223 0.154 0.000 2.017 263 L HA -0.209 4.138 4.340 0.012 0.000 0.208 263 L C 2.037 179.144 176.870 0.395 0.000 1.073 263 L CA 1.577 56.580 54.840 0.272 0.000 0.745 263 L CB -1.830 40.407 42.059 0.295 0.000 0.894 263 L HN 0.149 nan 8.230 nan 0.000 0.432 264 F N -1.791 118.183 119.950 0.039 0.000 2.722 264 F HA -0.136 4.399 4.527 0.012 0.000 0.298 264 F C 2.147 177.896 175.800 -0.085 0.000 1.175 264 F CA 0.257 58.197 58.000 -0.100 0.000 1.462 264 F CB -0.981 37.997 39.000 -0.037 0.000 1.111 264 F HN 0.075 nan 8.300 nan 0.000 0.592 265 Y N -2.770 117.609 120.300 0.131 0.000 2.441 265 Y HA -0.039 4.518 4.550 0.012 0.000 0.288 265 Y C 2.248 178.254 175.900 0.176 0.000 1.118 265 Y CA 0.480 58.633 58.100 0.088 0.000 1.215 265 Y CB -0.525 37.931 38.460 -0.007 0.000 1.118 265 Y HN -0.002 nan 8.280 nan 0.000 0.547 266 F N 0.338 120.427 119.950 0.232 0.000 2.084 266 F HA -0.173 4.363 4.527 0.015 0.000 0.296 266 F C 2.331 178.239 175.800 0.179 0.000 1.111 266 F CA 1.733 59.835 58.000 0.170 0.000 1.224 266 F CB -0.597 38.472 39.000 0.116 0.000 0.991 266 F HN -0.113 nan 8.300 nan 0.000 0.471 267 V N -1.143 118.937 119.914 0.277 0.000 2.809 267 V HA 0.024 4.151 4.120 0.012 0.000 0.256 267 V C 2.321 178.695 176.094 0.467 0.000 1.080 267 V CA 1.143 63.595 62.300 0.253 0.000 1.102 267 V CB -1.799 30.141 31.823 0.196 0.000 0.705 267 V HN 0.347 nan 8.190 nan 0.000 0.475 268 A N 0.842 123.975 122.820 0.522 0.000 1.851 268 A HA -0.116 4.212 4.320 0.012 0.000 0.216 268 A C 2.422 180.217 177.584 0.352 0.000 1.195 268 A CA 2.398 54.852 52.037 0.694 0.000 0.622 268 A CB -1.076 18.195 19.000 0.452 0.000 0.831 268 A HN 0.400 nan 8.150 nan 0.000 0.444 269 V N 0.389 120.413 119.914 0.183 0.000 2.282 269 V HA -0.281 3.846 4.120 0.012 0.000 0.249 269 V C 2.464 178.571 176.094 0.021 0.000 1.057 269 V CA 1.968 64.308 62.300 0.068 0.000 1.032 269 V CB -0.662 31.144 31.823 -0.028 0.000 0.645 269 V HN 0.530 nan 8.190 nan 0.000 0.447 270 I N -0.005 120.513 120.570 -0.086 0.000 2.113 270 I HA -0.278 3.900 4.170 0.012 0.000 0.242 270 I C 2.625 178.779 176.117 0.062 0.000 1.057 270 I CA 2.038 63.302 61.300 -0.061 0.000 1.314 270 I CB -1.150 36.826 38.000 -0.040 0.000 1.022 270 I HN 0.510 nan 8.210 nan 0.000 0.408 271 E N 0.999 121.284 120.200 0.142 0.000 2.006 271 E HA -0.169 4.189 4.350 0.012 0.000 0.192 271 E C 2.252 178.936 176.600 0.141 0.000 0.993 271 E CA 2.482 58.951 56.400 0.115 0.000 0.808 271 E CB -0.281 29.473 29.700 0.089 0.000 0.764 271 E HN 0.348 nan 8.360 nan 0.000 0.449 272 V N -0.219 119.830 119.914 0.224 0.000 2.380 272 V HA -0.225 3.903 4.120 0.012 0.000 0.251 272 V C 2.454 178.699 176.094 0.252 0.000 1.063 272 V CA 2.402 64.853 62.300 0.253 0.000 1.055 272 V CB -1.588 30.398 31.823 0.271 0.000 0.657 272 V HN 0.133 nan 8.190 nan 0.000 0.455 273 T N -0.536 114.151 114.554 0.222 0.000 2.788 273 T HA -0.081 4.276 4.350 0.012 0.000 0.268 273 T C 1.787 176.514 174.700 0.044 0.000 1.044 273 T CA 1.845 64.039 62.100 0.157 0.000 1.139 273 T CB -0.046 68.891 68.868 0.114 0.000 0.867 273 T HN 0.353 nan 8.240 nan 0.000 0.454 274 V N 0.942 120.896 119.914 0.067 0.000 3.307 274 V HA 0.117 4.245 4.120 0.012 0.000 0.253 274 V C 2.168 178.289 176.094 0.046 0.000 1.149 274 V CA 0.620 62.957 62.300 0.062 0.000 1.112 274 V CB -0.088 31.762 31.823 0.046 0.000 0.777 274 V HN 0.444 nan 8.190 nan 0.000 0.464 275 Q N -0.827 119.001 119.800 0.048 0.000 2.615 275 Q HA -0.240 4.107 4.340 0.012 0.000 0.220 275 Q C 1.462 177.491 176.000 0.048 0.000 0.981 275 Q CA 1.669 57.492 55.803 0.033 0.000 0.939 275 Q CB 0.014 28.779 28.738 0.046 0.000 0.982 275 Q HN 0.870 nan 8.270 nan 0.000 0.550 276 H N -1.899 117.105 119.070 -0.109 0.000 2.067 276 H HA 0.016 4.577 4.556 0.008 0.000 0.220 276 H C 0.548 175.811 175.328 -0.108 0.000 0.883 276 H CA 0.137 56.078 56.048 -0.179 0.000 1.042 276 H CB -0.241 29.241 29.762 -0.466 0.000 1.305 276 H HN 0.221 nan 8.280 nan 0.000 0.430 277 Y N 0.398 120.639 120.300 -0.099 0.000 2.751 277 Y HA 0.011 4.569 4.550 0.013 0.000 0.310 277 Y C 1.010 176.849 175.900 -0.103 0.000 1.176 277 Y CA 0.733 58.769 58.100 -0.106 0.000 1.360 277 Y CB 0.137 38.570 38.460 -0.045 0.000 0.999 277 Y HN 0.325 nan 8.280 nan 0.000 0.532 278 L N -1.001 120.161 121.223 -0.102 0.000 3.039 278 L HA 0.236 4.583 4.340 0.012 0.000 0.269 278 L C 1.475 178.257 176.870 -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 42.164 42.059 -0.046 0.000 1.377 278 L HN -0.092 nan 8.230 nan 0.000 0.575 279 K N -1.220 119.071 120.400 -0.182 0.000 2.367 279 K HA 0.105 4.432 4.320 0.012 0.000 0.195 279 K C 1.587 178.048 176.600 -0.232 0.000 1.060 279 K CA 1.026 57.208 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 -0.956 118.759 119.914 -0.332 0.000 2.599 280 V HA 0.103 4.230 4.120 0.012 0.000 0.245 280 V C 0.366 176.291 176.094 -0.283 0.000 1.046 280 V CA 0.211 62.320 62.300 -0.318 0.000 1.065 280 V CB -0.179 31.414 31.823 -0.384 0.000 0.703 280 V HN 0.013 nan 8.190 nan 0.000 0.464 281 E N 2.261 122.252 120.200 -0.349 0.000 2.328 281 E HA 0.158 4.515 4.350 0.012 0.000 0.265 281 E C 0.100 176.578 176.600 -0.203 0.000 1.057 281 E CA 0.214 56.428 56.400 -0.310 0.000 0.916 281 E CB 1.077 30.547 29.700 -0.382 0.000 0.993 281 E HN 0.390 nan 8.360 nan 0.000 0.446 282 S N 3.359 118.966 115.700 -0.155 0.000 3.944 282 S HA -0.056 4.422 4.470 0.012 0.000 0.215 282 S C 0.680 175.219 174.600 -0.102 0.000 1.220 282 S CA 0.433 58.563 58.200 -0.117 0.000 0.950 282 S CB -0.317 62.828 63.200 -0.092 0.000 1.615 282 S HN 0.391 nan 8.310 nan 0.000 0.466 283 Q N 1.800 121.535 119.800 -0.108 0.000 2.141 283 Q HA 0.204 4.551 4.340 0.012 0.000 0.295 283 Q C -2.258 173.691 176.000 -0.085 0.000 0.870 283 Q CA -1.153 54.596 55.803 -0.090 0.000 1.096 283 Q CB 0.533 29.215 28.738 -0.094 0.000 1.288 283 Q HN 0.269 nan 8.270 nan 0.000 0.418 284 P HA -0.117 nan 4.420 nan 0.000 0.226 284 P C 0.953 178.213 177.300 -0.068 0.000 1.146 284 P CA 1.226 64.282 63.100 -0.074 0.000 0.773 284 P CB 0.144 31.805 31.700 -0.065 0.000 0.772 285 A N 0.305 123.086 122.820 -0.065 0.000 1.863 285 A HA -0.312 4.015 4.320 0.012 0.000 0.218 285 A C 2.386 179.929 177.584 -0.069 0.000 1.233 285 A CA 2.430 54.429 52.037 -0.062 0.000 0.655 285 A CB -1.224 17.741 19.000 -0.057 0.000 0.839 285 A HN 0.046 nan 8.150 nan 0.000 0.454 286 R N -0.780 119.678 120.500 -0.070 0.000 2.062 286 R HA 0.043 4.391 4.340 0.012 0.000 0.231 286 R C 2.471 178.719 176.300 -0.085 0.000 1.136 286 R CA 1.791 57.846 56.100 -0.074 0.000 0.948 286 R CB -0.987 29.273 30.300 -0.066 0.000 0.845 286 R HN 0.503 nan 8.270 nan 0.000 0.430 287 A N 0.408 123.180 122.820 -0.080 0.000 1.870 287 A HA -0.230 4.097 4.320 0.012 0.000 0.219 287 A C 2.197 179.722 177.584 -0.098 0.000 1.224 287 A CA 2.326 54.315 52.037 -0.080 0.000 0.650 287 A CB -1.351 17.609 19.000 -0.067 0.000 0.836 287 A HN 0.465 nan 8.150 nan 0.000 0.454 288 A N -1.514 121.250 122.820 -0.093 0.000 2.239 288 A HA 0.197 4.524 4.320 0.012 0.000 0.209 288 A C 2.108 179.611 177.584 -0.135 0.000 1.171 288 A CA 1.579 53.551 52.037 -0.109 0.000 0.768 288 A CB -0.530 18.419 19.000 -0.084 0.000 0.790 288 A HN 0.503 nan 8.150 nan 0.000 0.478 289 S N -0.702 114.919 115.700 -0.131 0.000 2.398 289 S HA 0.075 4.553 4.470 0.012 0.000 0.220 289 S C 1.828 176.314 174.600 -0.189 0.000 1.046 289 S CA 0.576 58.689 58.200 -0.144 0.000 0.953 289 S CB -0.301 62.831 63.200 -0.113 0.000 0.856 289 S HN 0.510 nan 8.310 nan 0.000 0.506 290 I N 1.579 122.040 120.570 -0.182 0.000 2.099 290 I HA -0.215 3.962 4.170 0.012 0.000 0.239 290 I C 2.432 178.338 176.117 -0.351 0.000 1.066 290 I CA 1.687 62.847 61.300 -0.233 0.000 1.324 290 I CB -0.835 37.057 38.000 -0.180 0.000 1.037 290 I HN 0.338 nan 8.210 nan 0.000 0.401 291 T N 0.300 114.668 114.554 -0.310 0.000 2.737 291 T HA -0.218 4.140 4.350 0.012 0.000 0.269 291 T C 2.063 176.440 174.700 -0.538 0.000 1.040 291 T CA 1.067 62.929 62.100 -0.396 0.000 1.142 291 T CB -0.295 68.447 68.868 -0.211 0.000 0.861 291 T HN 0.178 nan 8.240 nan 0.000 0.456 292 R N 1.073 121.325 120.500 -0.414 0.000 2.096 292 R HA 0.079 4.426 4.340 0.012 0.000 0.235 292 R C 2.624 178.646 176.300 -0.463 0.000 1.127 292 R CA 1.549 57.395 56.100 -0.423 0.000 0.968 292 R CB -0.975 29.157 30.300 -0.279 0.000 0.861 292 R HN 0.477 nan 8.270 nan 0.000 0.440 293 A N 0.047 122.607 122.820 -0.434 0.000 1.855 293 A HA -0.103 4.224 4.320 0.012 0.000 0.215 293 A C 2.234 179.468 177.584 -0.583 0.000 1.191 293 A CA 1.797 53.586 52.037 -0.414 0.000 0.613 293 A CB -0.582 18.221 19.000 -0.328 0.000 0.829 293 A HN 0.365 nan 8.150 nan 0.000 0.442 294 S N 0.229 115.389 115.700 -0.899 0.000 2.440 294 S HA -0.189 4.288 4.470 0.012 0.000 0.238 294 S C 1.712 175.584 174.600 -1.214 0.000 1.010 294 S CA 1.377 58.720 58.200 -1.429 0.000 0.972 294 S CB -0.397 61.322 63.200 -2.469 0.000 0.774 294 S HN 0.612 nan 8.310 nan 0.000 0.501 295 R N 0.037 119.976 120.500 -0.935 0.000 2.341 295 R HA 0.113 4.460 4.340 0.012 0.000 0.213 295 R C 1.065 177.225 176.300 -0.234 0.000 1.082 295 R CA 0.586 56.367 56.100 -0.532 0.000 1.017 295 R CB -0.106 29.653 30.300 -0.903 0.000 0.860 295 R HN 0.343 nan 8.270 nan 0.000 0.473 296 I N -1.314 119.079 120.570 -0.295 0.000 3.739 296 I HA 0.127 4.304 4.170 0.012 0.000 0.272 296 I C 2.113 178.158 176.117 -0.121 0.000 1.167 296 I CA 0.539 61.748 61.300 -0.152 0.000 1.386 296 I CB -1.093 36.831 38.000 -0.127 0.000 1.490 296 I HN -0.010 nan 8.210 nan 0.000 0.452 297 A N 1.440 124.154 122.820 -0.177 0.000 1.896 297 A HA -0.270 4.058 4.320 0.012 0.000 0.220 297 A C 2.320 179.978 177.584 0.125 0.000 1.206 297 A CA 2.029 54.031 52.037 -0.057 0.000 0.647 297 A CB -1.282 17.639 19.000 -0.131 0.000 0.828 297 A HN 0.363 nan 8.150 nan 0.000 0.455 298 F N -0.015 119.773 119.950 -0.269 0.000 2.014 298 F HA -0.128 4.407 4.527 0.014 0.000 0.295 298 F C -0.005 175.714 175.800 -0.135 0.000 1.145 298 F CA 1.337 59.156 58.000 -0.302 0.000 1.178 298 F CB -1.354 37.348 39.000 -0.496 0.000 0.972 298 F HN 0.185 nan 8.300 nan 0.000 0.476 299 P HA -0.164 nan 4.420 nan 0.000 0.216 299 P C 1.649 179.148 177.300 0.332 0.000 1.150 299 P CA 1.383 64.567 63.100 0.140 0.000 0.843 299 P CB -0.102 31.602 31.700 0.006 0.000 0.787 300 V N -0.503 119.534 119.914 0.204 0.000 2.270 300 V HA -0.187 3.940 4.120 0.012 0.000 0.245 300 V C 2.423 178.675 176.094 0.264 0.000 1.043 300 V CA 1.831 64.248 62.300 0.194 0.000 1.014 300 V CB -1.342 30.543 31.823 0.104 0.000 0.645 300 V HN -0.054 nan 8.190 nan 0.000 0.447 301 V N -0.494 119.592 119.914 0.287 0.000 2.688 301 V HA -0.254 3.873 4.120 0.012 0.000 0.256 301 V C 2.052 178.493 176.094 0.579 0.000 1.084 301 V CA 2.120 64.618 62.300 0.328 0.000 1.103 301 V CB -0.932 31.015 31.823 0.206 0.000 0.688 301 V HN 0.544 nan 8.190 nan 0.000 0.480 302 F N 0.521 120.843 119.950 0.620 0.000 2.094 302 F HA -0.065 4.471 4.527 0.014 0.000 0.291 302 F C 2.109 178.036 175.800 0.213 0.000 1.109 302 F CA 1.773 60.037 58.000 0.440 0.000 1.221 302 F CB -0.272 39.070 39.000 0.570 0.000 1.014 302 F HN 0.065 nan 8.300 nan 0.000 0.473 303 L N -0.239 121.206 121.223 0.370 0.000 2.187 303 L HA -0.190 4.157 4.340 0.012 0.000 0.213 303 L C 2.053 178.958 176.870 0.058 0.000 1.100 303 L CA 1.126 56.071 54.840 0.175 0.000 0.765 303 L CB -0.389 41.815 42.059 0.241 0.000 0.904 303 L HN 0.335 nan 8.230 nan 0.000 0.437 304 L N -0.367 120.918 121.223 0.103 0.000 2.023 304 L HA -0.035 4.312 4.340 0.012 0.000 0.205 304 L C 2.567 179.450 176.870 0.021 0.000 1.073 304 L CA 1.764 56.644 54.840 0.065 0.000 0.745 304 L CB -0.551 41.569 42.059 0.101 0.000 0.900 304 L HN 0.242 nan 8.230 nan 0.000 0.435 305 A N -1.268 121.567 122.820 0.024 0.000 2.168 305 A HA -0.151 4.176 4.320 0.012 0.000 0.215 305 A C 1.946 179.432 177.584 -0.163 0.000 1.152 305 A CA 1.653 53.672 52.037 -0.030 0.000 0.716 305 A CB -0.698 18.329 19.000 0.045 0.000 0.794 305 A HN 0.548 nan 8.150 nan 0.000 0.465 306 N N -0.563 117.982 118.700 -0.257 0.000 2.305 306 N HA 0.126 4.873 4.740 0.012 0.000 0.179 306 N C 1.433 176.884 175.510 -0.099 0.000 1.019 306 N CA 0.680 53.568 53.050 -0.271 0.000 0.869 306 N CB -0.164 38.080 38.487 -0.405 0.000 1.000 306 N HN 0.423 nan 8.380 nan 0.000 0.431 307 I N 0.469 121.003 120.570 -0.059 0.000 2.361 307 I HA -0.205 3.972 4.170 0.012 0.000 0.251 307 I C 1.157 177.300 176.117 0.044 0.000 1.133 307 I CA 0.520 61.818 61.300 -0.004 0.000 1.413 307 I CB 0.001 37.993 38.000 -0.013 0.000 1.073 307 I HN 0.188 nan 8.210 nan 0.000 0.424 308 I N -0.415 120.167 120.570 0.020 0.000 2.193 308 I HA -0.209 3.968 4.170 0.012 0.000 0.240 308 I C 2.364 178.529 176.117 0.080 0.000 1.084 308 I CA 1.403 62.738 61.300 0.060 0.000 1.365 308 I CB -1.192 36.824 38.000 0.027 0.000 1.064 308 I HN 0.152 nan 8.210 nan 0.000 0.410 309 L N 1.123 122.338 121.223 -0.014 0.000 1.961 309 L HA -0.108 4.240 4.340 0.012 0.000 0.210 309 L C 2.686 179.562 176.870 0.010 0.000 1.072 309 L CA 2.255 57.041 54.840 -0.090 0.000 0.749 309 L CB -1.094 40.868 42.059 -0.163 0.000 0.889 309 L HN 0.235 nan 8.230 nan 0.000 0.432 310 A N -0.835 122.047 122.820 0.104 0.000 1.896 310 A HA -0.372 3.956 4.320 0.012 0.000 0.220 310 A C 2.333 179.986 177.584 0.115 0.000 1.206 310 A CA 2.522 54.637 52.037 0.130 0.000 0.647 310 A CB -1.438 17.548 19.000 -0.023 0.000 0.828 310 A HN 0.542 nan 8.150 nan 0.000 0.455 311 F N -0.244 119.717 119.950 0.018 0.000 2.216 311 F HA -0.084 4.450 4.527 0.012 0.000 0.300 311 F C 1.676 177.569 175.800 0.155 0.000 1.085 311 F CA 1.521 59.565 58.000 0.072 0.000 1.326 311 F CB -0.183 38.839 39.000 0.037 0.000 1.027 311 F HN 0.185 nan 8.300 nan 0.000 0.497 312 L N -0.735 120.522 121.223 0.056 0.000 2.353 312 L HA -0.113 4.234 4.340 0.012 0.000 0.220 312 L C 1.327 178.314 176.870 0.194 0.000 1.133 312 L CA 1.552 56.382 54.840 -0.017 0.000 0.798 312 L CB -1.001 41.028 42.059 -0.051 0.000 0.922 312 L HN 0.150 nan 8.230 nan 0.000 0.445 313 F N -2.846 117.200 119.950 0.160 0.000 2.537 313 F HA 0.150 4.685 4.527 0.012 0.000 0.277 313 F C 1.907 177.834 175.800 0.211 0.000 1.013 313 F CA 0.279 58.435 58.000 0.260 0.000 1.332 313 F CB -0.631 38.655 39.000 0.476 0.000 1.108 313 F HN -0.071 nan 8.300 nan 0.000 0.679 314 F N -0.033 119.942 119.950 0.041 0.000 2.274 314 F HA 0.260 4.795 4.527 0.013 0.000 0.288 314 F C 2.614 178.344 175.800 -0.117 0.000 1.069 314 F CA 0.926 58.878 58.000 -0.080 0.000 1.343 314 F CB -1.501 37.415 39.000 -0.140 0.000 1.089 314 F HN -0.068 nan 8.300 nan 0.000 0.517 315 G N -0.997 107.805 108.800 0.003 0.000 2.509 315 G HA2 -0.142 3.826 3.960 0.012 0.000 0.218 315 G HA3 -0.142 3.826 3.960 0.012 0.000 0.218 315 G C 0.288 175.048 174.900 -0.233 0.000 1.124 315 G CA 0.471 45.475 45.100 -0.160 0.000 0.776 315 G HN 0.219 nan 8.290 nan 0.000 0.547 316 F N 0.000 119.719 119.950 -0.385 0.000 2.286 316 F HA 0.000 4.534 4.527 0.012 0.000 0.279 316 F CA 0.000 57.856 58.000 -0.241 0.000 1.383 316 F CB 0.000 38.840 39.000 -0.267 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574