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 3ehz_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 0.000 177.176 177.300 -0.207 0.000 1.155 7 P CA 0.000 63.128 63.100 0.047 0.000 0.800 7 P CB 0.000 31.745 31.700 0.075 0.000 0.726 8 P HA 0.264 nan 4.420 nan 0.000 0.278 8 P C -2.383 174.430 177.300 -0.813 0.000 1.238 8 P CA -1.721 60.616 63.100 -1.272 0.000 0.794 8 P CB 0.020 31.299 31.700 -0.701 0.000 0.955 9 P HA 0.109 nan 4.420 nan 0.000 0.261 9 P C 0.252 177.378 177.300 -0.290 0.000 1.203 9 P CA 0.385 63.230 63.100 -0.424 0.000 0.767 9 P CB 0.167 31.683 31.700 -0.306 0.000 0.785 10 I N 2.490 122.945 120.570 -0.191 0.000 2.618 10 I HA 0.283 4.459 4.170 0.009 0.000 0.284 10 I C 0.940 176.997 176.117 -0.100 0.000 1.146 10 I CA 0.324 61.545 61.300 -0.133 0.000 1.425 10 I CB 0.205 38.148 38.000 -0.096 0.000 1.383 10 I HN 0.395 nan 8.210 nan 0.000 0.562 11 A N 4.851 127.620 122.820 -0.086 0.000 2.587 11 A HA 0.466 4.792 4.320 0.009 0.000 0.293 11 A C -0.201 177.354 177.584 -0.049 0.000 1.087 11 A CA -0.705 51.294 52.037 -0.064 0.000 0.692 11 A CB 1.331 20.291 19.000 -0.067 0.000 1.291 11 A HN 0.701 nan 8.150 nan 0.000 0.407 12 D N 0.115 120.493 120.400 -0.036 0.000 2.346 12 D HA 0.154 4.799 4.640 0.009 0.000 0.206 12 D C 0.172 176.457 176.300 -0.026 0.000 1.001 12 D CA 0.881 54.863 54.000 -0.029 0.000 0.871 12 D CB 0.729 41.515 40.800 -0.024 0.000 0.943 12 D HN 0.504 nan 8.370 nan 0.000 0.518 13 E N -0.487 119.698 120.200 -0.026 0.000 2.368 13 E HA 0.351 4.706 4.350 0.009 0.000 0.257 13 E C -2.609 173.979 176.600 -0.021 0.000 1.022 13 E CA -1.655 54.732 56.400 -0.021 0.000 0.886 13 E CB 0.096 29.786 29.700 -0.016 0.000 1.740 13 E HN -0.252 nan 8.360 nan 0.000 0.456 14 P HA 0.029 nan 4.420 nan 0.000 0.260 14 P C -0.421 176.881 177.300 0.003 0.000 1.185 14 P CA -0.046 63.049 63.100 -0.008 0.000 0.763 14 P CB 0.051 31.747 31.700 -0.006 0.000 0.776 15 L N 4.822 126.048 121.223 0.005 0.000 2.361 15 L HA 0.217 4.562 4.340 0.009 0.000 0.278 15 L C 0.033 176.937 176.870 0.057 0.000 1.113 15 L CA 0.671 55.531 54.840 0.033 0.000 0.849 15 L CB 0.072 42.142 42.059 0.019 0.000 1.155 15 L HN 0.218 nan 8.230 nan 0.000 0.452 16 T N 5.443 120.045 114.554 0.080 0.000 2.728 16 T HA 0.422 4.778 4.350 0.009 0.000 0.296 16 T C -0.294 174.493 174.700 0.144 0.000 0.940 16 T CA -0.293 61.858 62.100 0.086 0.000 1.013 16 T CB 0.347 69.255 68.868 0.067 0.000 0.912 16 T HN 0.405 nan 8.240 nan 0.000 0.484 17 V N 5.809 125.792 119.914 0.114 0.000 2.439 17 V HA 0.380 4.505 4.120 0.009 0.000 0.282 17 V C 0.357 176.532 176.094 0.134 0.000 1.039 17 V CA -1.020 61.368 62.300 0.147 0.000 0.913 17 V CB 1.254 33.093 31.823 0.025 0.000 0.983 17 V HN 0.740 nan 8.190 nan 0.000 0.460 18 N N 3.083 121.893 118.700 0.183 0.000 2.501 18 N HA 0.326 5.072 4.740 0.009 0.000 0.245 18 N C 0.093 175.702 175.510 0.166 0.000 0.974 18 N CA -0.172 52.968 53.050 0.149 0.000 0.941 18 N CB 1.962 40.532 38.487 0.137 0.000 1.122 18 N HN 0.895 nan 8.380 nan 0.000 0.507 19 T N -0.982 113.664 114.554 0.155 0.000 2.881 19 T HA 0.823 5.179 4.350 0.009 0.000 0.278 19 T C 0.471 175.313 174.700 0.236 0.000 0.982 19 T CA -0.838 61.371 62.100 0.182 0.000 0.989 19 T CB 1.902 70.874 68.868 0.174 0.000 1.058 19 T HN 0.380 nan 8.240 nan 0.000 0.529 20 G N 0.938 109.888 108.800 0.249 0.000 2.617 20 G HA2 0.502 4.467 3.960 0.009 0.000 0.305 20 G HA3 0.502 4.467 3.960 0.009 0.000 0.305 20 G C -1.295 173.760 174.900 0.259 0.000 1.436 20 G CA -0.910 44.368 45.100 0.298 0.000 1.036 20 G HN 0.880 nan 8.290 nan 0.000 0.589 21 I N 1.589 122.307 120.570 0.248 0.000 2.441 21 I HA 0.410 4.585 4.170 0.009 0.000 0.295 21 I C -1.097 175.362 176.117 0.569 0.000 0.994 21 I CA -1.068 60.434 61.300 0.338 0.000 1.144 21 I CB 2.274 40.353 38.000 0.132 0.000 1.314 21 I HN 0.565 nan 8.210 nan 0.000 0.445 22 Y N 6.875 127.418 120.300 0.406 0.000 2.426 22 Y HA 0.467 5.023 4.550 0.009 0.000 0.325 22 Y C -0.605 175.384 175.900 0.149 0.000 0.989 22 Y CA -0.692 57.610 58.100 0.336 0.000 1.284 22 Y CB 0.876 39.557 38.460 0.368 0.000 1.104 22 Y HN 0.398 nan 8.280 nan 0.000 0.481 23 L N 7.408 128.499 121.223 -0.221 0.000 2.513 23 L HA 0.035 4.380 4.340 0.009 0.000 0.272 23 L C 0.590 177.221 176.870 -0.399 0.000 1.187 23 L CA 0.737 55.370 54.840 -0.345 0.000 0.895 23 L CB 0.546 42.328 42.059 -0.463 0.000 1.147 23 L HN 0.794 nan 8.230 nan 0.000 0.483 24 I N 0.430 120.842 120.570 -0.263 0.000 3.565 24 I HA 0.142 4.317 4.170 0.009 0.000 0.287 24 I C 0.454 176.503 176.117 -0.112 0.000 1.193 24 I CA 0.452 61.642 61.300 -0.183 0.000 1.402 24 I CB 0.444 38.308 38.000 -0.226 0.000 1.284 24 I HN 0.537 nan 8.210 nan 0.000 0.454 25 E N 0.117 120.266 120.200 -0.085 0.000 2.292 25 E HA 0.429 4.784 4.350 0.009 0.000 0.272 25 E C -1.693 174.961 176.600 0.089 0.000 0.881 25 E CA -0.386 56.049 56.400 0.058 0.000 0.754 25 E CB 2.762 32.540 29.700 0.129 0.000 1.201 25 E HN -0.028 nan 8.360 nan 0.000 0.425 26 C N 2.792 122.186 119.300 0.156 0.000 2.563 26 C HA 0.866 5.331 4.460 0.009 0.000 0.314 26 C C -1.157 173.966 174.990 0.222 0.000 1.199 26 C CA -0.572 58.489 59.018 0.071 0.000 1.564 26 C CB -0.014 27.721 27.740 -0.007 0.000 2.173 26 C HN 0.780 nan 8.230 nan 0.000 0.485 27 Y N -1.062 119.244 120.300 0.010 0.000 2.774 27 Y HA 0.560 5.115 4.550 0.009 0.000 0.346 27 Y C 0.066 175.967 175.900 0.001 0.000 1.222 27 Y CA -0.770 57.311 58.100 -0.032 0.000 1.088 27 Y CB 0.150 38.572 38.460 -0.063 0.000 1.354 27 Y HN 0.551 nan 8.280 nan 0.000 0.455 28 S N 0.662 116.453 115.700 0.152 0.000 3.711 28 S HA -0.221 4.255 4.470 0.009 0.000 0.374 28 S C -0.515 174.121 174.600 0.059 0.000 0.969 28 S CA 0.761 59.023 58.200 0.105 0.000 1.198 28 S CB -1.197 62.088 63.200 0.141 0.000 0.903 28 S HN 0.799 nan 8.310 nan 0.000 0.493 29 L N 2.108 123.373 121.223 0.071 0.000 2.433 29 L HA 0.221 4.566 4.340 0.009 0.000 0.284 29 L C 0.184 177.141 176.870 0.145 0.000 1.120 29 L CA -0.093 54.781 54.840 0.055 0.000 0.879 29 L CB 0.342 42.310 42.059 -0.151 0.000 1.232 29 L HN 0.158 nan 8.230 nan 0.000 0.454 30 D N 4.160 124.635 120.400 0.126 0.000 2.411 30 D HA 0.020 4.665 4.640 0.009 0.000 0.225 30 D C 0.585 176.992 176.300 0.178 0.000 1.156 30 D CA -0.075 54.007 54.000 0.136 0.000 0.874 30 D CB 0.982 41.835 40.800 0.088 0.000 1.034 30 D HN 0.614 nan 8.370 nan 0.000 0.502 31 D N 2.697 123.243 120.400 0.243 0.000 2.117 31 D HA -0.151 4.494 4.640 0.009 0.000 0.197 31 D C 1.677 178.094 176.300 0.195 0.000 0.987 31 D CA 0.783 54.989 54.000 0.343 0.000 0.829 31 D CB 0.592 41.627 40.800 0.390 0.000 0.961 31 D HN 0.371 nan 8.370 nan 0.000 0.460 32 K N 0.860 121.300 120.400 0.067 0.000 2.032 32 K HA -0.116 4.210 4.320 0.009 0.000 0.209 32 K C 2.079 178.704 176.600 0.041 0.000 1.048 32 K CA 0.990 57.276 56.287 -0.002 0.000 0.927 32 K CB -0.335 32.158 32.500 -0.012 0.000 0.712 32 K HN 0.048 nan 8.250 nan 0.000 0.441 33 A N 0.551 123.411 122.820 0.067 0.000 1.970 33 A HA -0.087 4.239 4.320 0.009 0.000 0.216 33 A C 0.200 177.840 177.584 0.094 0.000 1.170 33 A CA 0.819 52.894 52.037 0.064 0.000 0.645 33 A CB -0.002 19.027 19.000 0.050 0.000 0.816 33 A HN 0.470 nan 8.150 nan 0.000 0.447 34 E N -0.199 120.083 120.200 0.137 0.000 2.309 34 E HA -0.122 4.233 4.350 0.009 0.000 0.250 34 E C -0.325 176.349 176.600 0.123 0.000 1.120 34 E CA 0.642 57.136 56.400 0.158 0.000 0.730 34 E CB -2.427 27.373 29.700 0.168 0.000 1.271 34 E HN 0.833 nan 8.360 nan 0.000 0.396 35 T N -2.066 112.561 114.554 0.120 0.000 2.894 35 T HA 0.766 5.121 4.350 0.009 0.000 0.309 35 T C -0.487 174.309 174.700 0.159 0.000 1.208 35 T CA -0.977 61.185 62.100 0.104 0.000 1.016 35 T CB 1.924 70.800 68.868 0.014 0.000 1.192 35 T HN 0.252 nan 8.240 nan 0.000 0.491 36 F N -0.760 119.113 119.950 -0.129 0.000 2.691 36 F HA 0.913 5.445 4.527 0.009 0.000 0.334 36 F C -0.985 174.665 175.800 -0.250 0.000 1.107 36 F CA -1.655 56.225 58.000 -0.199 0.000 0.991 36 F CB 1.358 40.206 39.000 -0.253 0.000 1.400 36 F HN 0.656 nan 8.300 nan 0.000 0.503 37 K N 1.441 121.569 120.400 -0.453 0.000 2.426 37 K HA 0.650 4.975 4.320 0.009 0.000 0.254 37 K C -1.743 174.355 176.600 -0.837 0.000 0.936 37 K CA -0.943 54.900 56.287 -0.741 0.000 0.801 37 K CB 2.551 34.546 32.500 -0.843 0.000 1.139 37 K HN 0.642 nan 8.250 nan 0.000 0.424 38 V N 2.612 122.178 119.914 -0.580 0.000 2.715 38 V HA 0.472 4.597 4.120 0.009 0.000 0.310 38 V C -1.406 174.496 176.094 -0.320 0.000 1.054 38 V CA -0.629 61.457 62.300 -0.358 0.000 0.928 38 V CB 1.901 33.622 31.823 -0.169 0.000 1.007 38 V HN 0.784 nan 8.190 nan 0.000 0.437 39 N N 4.335 122.881 118.700 -0.255 0.000 2.531 39 N HA 0.785 5.531 4.740 0.009 0.000 0.268 39 N C -0.651 174.559 175.510 -0.499 0.000 1.023 39 N CA 0.305 53.139 53.050 -0.360 0.000 0.896 39 N CB 1.635 40.051 38.487 -0.119 0.000 1.233 39 N HN 1.005 nan 8.380 nan 0.000 0.512 40 A N 1.947 124.217 122.820 -0.916 0.000 2.475 40 A HA 0.763 5.088 4.320 0.009 0.000 0.281 40 A C -1.416 175.925 177.584 -0.405 0.000 1.263 40 A CA -0.471 51.198 52.037 -0.613 0.000 0.776 40 A CB 0.636 19.437 19.000 -0.331 0.000 1.347 40 A HN 0.400 nan 8.150 nan 0.000 0.443 41 F N -0.017 120.006 119.950 0.121 0.000 2.420 41 F HA 0.563 5.095 4.527 0.009 0.000 0.342 41 F C -0.095 175.985 175.800 0.468 0.000 1.113 41 F CA -1.076 57.079 58.000 0.259 0.000 1.059 41 F CB 1.677 40.813 39.000 0.226 0.000 1.128 41 F HN 0.304 nan 8.300 nan 0.000 0.475 42 L N 3.054 124.707 121.223 0.715 0.000 2.282 42 L HA 0.497 4.842 4.340 0.009 0.000 0.288 42 L C -0.356 176.709 176.870 0.325 0.000 1.033 42 L CA -0.064 55.063 54.840 0.478 0.000 0.807 42 L CB 1.100 43.400 42.059 0.402 0.000 1.209 42 L HN 0.456 nan 8.230 nan 0.000 0.423 43 S N 6.285 122.148 115.700 0.272 0.000 2.594 43 S HA 0.642 5.117 4.470 0.009 0.000 0.322 43 S C -0.463 174.302 174.600 0.275 0.000 1.085 43 S CA -0.500 57.837 58.200 0.227 0.000 1.116 43 S CB 0.501 63.797 63.200 0.160 0.000 0.979 43 S HN 0.481 nan 8.310 nan 0.000 0.465 44 L N 2.859 124.324 121.223 0.404 0.000 2.331 44 L HA 0.794 5.140 4.340 0.009 0.000 0.275 44 L C 0.143 177.293 176.870 0.468 0.000 1.022 44 L CA -0.552 54.526 54.840 0.396 0.000 0.812 44 L CB 1.794 44.051 42.059 0.330 0.000 1.257 44 L HN 0.684 nan 8.230 nan 0.000 0.435 45 S N 1.444 117.419 115.700 0.459 0.000 2.603 45 S HA 0.664 5.140 4.470 0.009 0.000 0.274 45 S C -1.506 173.366 174.600 0.452 0.000 1.168 45 S CA -0.778 57.634 58.200 0.354 0.000 0.963 45 S CB 0.933 64.219 63.200 0.143 0.000 1.078 45 S HN 0.697 nan 8.310 nan 0.000 0.477 46 W N 2.264 123.609 121.300 0.074 0.000 3.083 46 W HA 0.719 5.384 4.660 0.009 0.000 0.333 46 W C -1.197 175.350 176.519 0.047 0.000 1.217 46 W CA -1.170 56.217 57.345 0.070 0.000 1.170 46 W CB 0.982 30.513 29.460 0.118 0.000 1.437 46 W HN 0.798 nan 8.180 nan 0.000 0.557 47 K N 1.911 122.356 120.400 0.075 0.000 2.267 47 K HA 0.240 4.566 4.320 0.009 0.000 0.282 47 K C -0.914 175.698 176.600 0.020 0.000 1.078 47 K CA -0.314 55.943 56.287 -0.050 0.000 0.903 47 K CB 1.433 33.918 32.500 -0.025 0.000 1.111 47 K HN 0.459 nan 8.250 nan 0.000 0.475 48 D N 4.710 125.057 120.400 -0.087 0.000 2.514 48 D HA 0.097 4.743 4.640 0.009 0.000 0.267 48 D C 1.131 177.388 176.300 -0.072 0.000 1.165 48 D CA -0.764 53.232 54.000 -0.007 0.000 0.958 48 D CB 0.582 41.428 40.800 0.077 0.000 0.992 48 D HN 0.696 nan 8.370 nan 0.000 0.506 49 R N 1.944 122.405 120.500 -0.066 0.000 2.133 49 R HA -0.194 4.152 4.340 0.009 0.000 0.247 49 R C 1.762 178.023 176.300 -0.064 0.000 1.151 49 R CA 0.703 56.758 56.100 -0.075 0.000 0.971 49 R CB -0.482 29.784 30.300 -0.057 0.000 0.866 49 R HN 0.181 nan 8.270 nan 0.000 0.447 50 R N 1.878 122.347 120.500 -0.050 0.000 2.438 50 R HA -0.116 4.230 4.340 0.009 0.000 0.227 50 R C 0.716 177.002 176.300 -0.023 0.000 1.153 50 R CA 1.351 57.430 56.100 -0.036 0.000 1.059 50 R CB -0.241 30.034 30.300 -0.042 0.000 0.831 50 R HN 0.623 nan 8.270 nan 0.000 0.487 51 L N -4.559 116.640 121.223 -0.040 0.000 3.449 51 L HA 0.555 4.900 4.340 0.009 0.000 0.347 51 L C -0.306 176.532 176.870 -0.053 0.000 1.333 51 L CA -0.766 54.069 54.840 -0.008 0.000 0.905 51 L CB 0.406 42.453 42.059 -0.019 0.000 1.348 51 L HN -0.130 nan 8.230 nan 0.000 0.611 52 A N 1.266 124.023 122.820 -0.105 0.000 2.425 52 A HA 0.566 4.891 4.320 0.009 0.000 0.242 52 A C -0.073 177.489 177.584 -0.037 0.000 1.077 52 A CA 0.216 52.128 52.037 -0.208 0.000 0.781 52 A CB 0.024 18.934 19.000 -0.150 0.000 1.020 52 A HN 0.695 nan 8.150 nan 0.000 0.494 53 F N -0.204 119.759 119.950 0.022 0.000 2.520 53 F HA 0.388 4.920 4.527 0.009 0.000 0.371 53 F C -0.344 175.466 175.800 0.015 0.000 1.540 53 F CA -1.944 56.073 58.000 0.027 0.000 1.091 53 F CB -1.494 37.534 39.000 0.047 0.000 1.488 53 F HN 0.633 nan 8.300 nan 0.000 0.538 54 D N -0.145 120.441 120.400 0.311 0.000 3.091 54 D HA -0.223 4.423 4.640 0.009 0.000 0.215 54 D C -2.059 174.348 176.300 0.178 0.000 1.214 54 D CA 0.397 54.511 54.000 0.189 0.000 0.870 54 D CB -0.801 40.067 40.800 0.114 0.000 0.874 54 D HN 0.294 nan 8.370 nan 0.000 0.393 55 P HA -0.288 nan 4.420 nan 0.000 0.212 55 P C 1.743 179.063 177.300 0.033 0.000 1.174 55 P CA 1.435 64.612 63.100 0.129 0.000 0.934 55 P CB 0.106 31.875 31.700 0.116 0.000 0.791 56 V N 0.156 120.091 119.914 0.035 0.000 2.307 56 V HA -0.203 3.923 4.120 0.009 0.000 0.245 56 V C 2.550 178.646 176.094 0.003 0.000 1.045 56 V CA 1.729 64.037 62.300 0.013 0.000 1.024 56 V CB -1.195 30.638 31.823 0.016 0.000 0.651 56 V HN 0.026 nan 8.190 nan 0.000 0.449 57 R N 1.328 121.837 120.500 0.016 0.000 2.185 57 R HA -0.103 4.243 4.340 0.009 0.000 0.247 57 R C 1.043 177.337 176.300 -0.009 0.000 1.159 57 R CA 1.555 57.661 56.100 0.010 0.000 0.988 57 R CB -0.650 29.667 30.300 0.027 0.000 0.871 57 R HN 0.738 nan 8.270 nan 0.000 0.458 58 S N -3.369 112.313 115.700 -0.030 0.000 2.615 58 S HA 0.487 4.962 4.470 0.009 0.000 0.268 58 S C 0.437 174.965 174.600 -0.120 0.000 1.146 58 S CA -0.156 58.006 58.200 -0.063 0.000 0.818 58 S CB 1.357 64.522 63.200 -0.058 0.000 1.111 58 S HN 0.385 nan 8.310 nan 0.000 0.465 59 G N 0.656 109.376 108.800 -0.132 0.000 2.632 59 G HA2 -0.105 3.861 3.960 0.009 0.000 0.322 59 G HA3 -0.105 3.861 3.960 0.009 0.000 0.322 59 G C 0.572 175.371 174.900 -0.168 0.000 1.326 59 G CA 2.107 47.102 45.100 -0.175 0.000 0.986 59 G HN 2.219 nan 8.290 nan 0.000 0.541 60 V N -3.250 116.527 119.914 -0.229 0.000 3.271 60 V HA 0.785 4.911 4.120 0.009 0.000 0.305 60 V C 1.811 177.810 176.094 -0.159 0.000 1.303 60 V CA 0.668 62.873 62.300 -0.157 0.000 1.038 60 V CB 1.105 32.859 31.823 -0.115 0.000 1.197 60 V HN 1.084 nan 8.190 nan 0.000 0.478 61 R N -0.503 119.964 120.500 -0.055 0.000 2.083 61 R HA 0.076 4.422 4.340 0.009 0.000 0.237 61 R C -0.044 176.343 176.300 0.144 0.000 1.137 61 R CA 1.934 58.058 56.100 0.041 0.000 0.951 61 R CB -0.033 30.287 30.300 0.034 0.000 0.851 61 R HN 0.652 nan 8.270 nan 0.000 0.434 62 V N 0.821 120.778 119.914 0.072 0.000 2.789 62 V HA 0.257 4.383 4.120 0.009 0.000 0.311 62 V C -1.189 174.918 176.094 0.022 0.000 1.073 62 V CA -1.050 61.372 62.300 0.204 0.000 0.921 62 V CB 1.867 33.770 31.823 0.134 0.000 1.009 62 V HN 0.060 nan 8.190 nan 0.000 0.426 63 K N 1.721 122.221 120.400 0.165 0.000 2.235 63 K HA 0.577 4.902 4.320 0.009 0.000 0.266 63 K C -0.374 176.218 176.600 -0.013 0.000 0.980 63 K CA -0.000 56.262 56.287 -0.041 0.000 0.849 63 K CB 1.557 33.990 32.500 -0.112 0.000 1.098 63 K HN 0.740 nan 8.250 nan 0.000 0.445 64 T N 4.160 118.619 114.554 -0.159 0.000 2.845 64 T HA 0.393 4.749 4.350 0.009 0.000 0.288 64 T C -1.012 173.533 174.700 -0.258 0.000 0.980 64 T CA 0.066 62.106 62.100 -0.099 0.000 1.071 64 T CB 0.067 68.895 68.868 -0.068 0.000 0.941 64 T HN 0.376 nan 8.240 nan 0.000 0.487 65 Y N 1.123 121.461 120.300 0.064 0.000 2.598 65 Y HA 0.529 5.084 4.550 0.009 0.000 0.340 65 Y C 0.346 176.293 175.900 0.078 0.000 1.038 65 Y CA -1.184 56.961 58.100 0.076 0.000 1.100 65 Y CB 1.577 40.097 38.460 0.100 0.000 1.281 65 Y HN 0.468 nan 8.280 nan 0.000 0.488 66 E N 2.028 122.394 120.200 0.277 0.000 2.242 66 E HA 0.323 4.679 4.350 0.009 0.000 0.275 66 E C -2.012 174.713 176.600 0.207 0.000 1.002 66 E CA -2.305 54.210 56.400 0.192 0.000 0.841 66 E CB 1.269 31.050 29.700 0.135 0.000 1.109 66 E HN 0.206 nan 8.360 nan 0.000 0.394 67 P HA -0.227 nan 4.420 nan 0.000 0.218 67 P C 0.281 177.650 177.300 0.115 0.000 1.146 67 P CA 1.208 64.408 63.100 0.166 0.000 0.820 67 P CB 0.281 32.075 31.700 0.156 0.000 0.778 68 E N -0.299 119.967 120.200 0.110 0.000 2.028 68 E HA -0.113 4.242 4.350 0.009 0.000 0.190 68 E C 2.049 178.706 176.600 0.096 0.000 0.984 68 E CA 1.308 57.760 56.400 0.087 0.000 0.800 68 E CB -1.544 28.205 29.700 0.081 0.000 0.758 68 E HN 0.146 nan 8.360 nan 0.000 0.448 69 A N 3.012 125.908 122.820 0.127 0.000 1.885 69 A HA -0.178 4.148 4.320 0.009 0.000 0.215 69 A C 1.313 178.930 177.584 0.054 0.000 1.255 69 A CA 1.189 53.298 52.037 0.121 0.000 0.692 69 A CB -1.012 18.134 19.000 0.243 0.000 0.842 69 A HN 0.194 nan 8.150 nan 0.000 0.465 70 I N -2.086 118.475 120.570 -0.016 0.000 3.094 70 I HA -0.067 4.108 4.170 0.009 0.000 0.291 70 I C 0.392 176.618 176.117 0.183 0.000 1.250 70 I CA -0.590 60.726 61.300 0.026 0.000 1.401 70 I CB -0.753 37.273 38.000 0.045 0.000 1.343 70 I HN 0.648 nan 8.210 nan 0.000 0.599 71 W N 5.951 127.283 121.300 0.054 0.000 2.322 71 W HA 0.470 5.136 4.660 0.009 0.000 0.307 71 W C -0.687 175.879 176.519 0.078 0.000 1.220 71 W CA -0.503 56.868 57.345 0.043 0.000 1.210 71 W CB 0.540 30.013 29.460 0.022 0.000 1.223 71 W HN 0.202 nan 8.180 nan 0.000 0.511 72 I N 8.227 128.422 120.570 -0.626 0.000 2.493 72 I HA 0.327 4.503 4.170 0.009 0.000 0.298 72 I C -1.986 173.076 176.117 -1.758 0.000 0.998 72 I CA -2.565 58.167 61.300 -0.946 0.000 1.137 72 I CB 1.211 38.885 38.000 -0.543 0.000 1.310 72 I HN 0.294 nan 8.210 nan 0.000 0.445 73 P HA 0.172 nan 4.420 nan 0.000 0.271 73 P C -0.651 176.177 177.300 -0.786 0.000 1.220 73 P CA -0.194 62.114 63.100 -1.320 0.000 0.768 73 P CB 0.410 31.541 31.700 -0.950 0.000 0.848 74 E N 2.747 122.620 120.200 -0.545 0.000 1.944 74 E HA 0.150 4.505 4.350 0.009 0.000 0.272 74 E C -0.240 176.217 176.600 -0.239 0.000 1.195 74 E CA -0.150 56.048 56.400 -0.336 0.000 0.926 74 E CB 0.037 29.597 29.700 -0.234 0.000 1.051 74 E HN 0.279 nan 8.360 nan 0.000 0.404 75 I N 4.312 124.748 120.570 -0.224 0.000 2.312 75 I HA 0.254 4.429 4.170 0.009 0.000 0.290 75 I C 0.361 176.433 176.117 -0.074 0.000 1.008 75 I CA -0.358 60.849 61.300 -0.155 0.000 1.226 75 I CB 0.865 38.764 38.000 -0.169 0.000 1.371 75 I HN 0.323 nan 8.210 nan 0.000 0.468 76 R N 4.810 125.279 120.500 -0.051 0.000 2.604 76 R HA 0.564 4.909 4.340 0.009 0.000 0.287 76 R C -0.959 175.370 176.300 0.048 0.000 0.970 76 R CA -0.720 55.398 56.100 0.029 0.000 0.946 76 R CB 1.600 31.903 30.300 0.005 0.000 1.127 76 R HN 0.174 nan 8.270 nan 0.000 0.473 77 F N 0.720 120.622 119.950 -0.081 0.000 2.384 77 F HA 0.093 4.625 4.527 0.009 0.000 0.338 77 F C 1.402 177.205 175.800 0.006 0.000 1.103 77 F CA -0.405 57.565 58.000 -0.050 0.000 1.157 77 F CB 1.168 40.108 39.000 -0.100 0.000 1.167 77 F HN 0.238 nan 8.300 nan 0.000 0.529 78 V N 1.713 121.747 119.914 0.200 0.000 2.341 78 V HA -0.173 3.952 4.120 0.009 0.000 0.240 78 V C 0.819 177.011 176.094 0.163 0.000 1.035 78 V CA 1.269 63.656 62.300 0.145 0.000 1.033 78 V CB -0.666 31.226 31.823 0.115 0.000 0.678 78 V HN 0.792 nan 8.190 nan 0.000 0.464 79 N N 0.813 119.670 118.700 0.261 0.000 3.303 79 N HA 0.334 5.080 4.740 0.009 0.000 0.304 79 N C -0.872 174.717 175.510 0.132 0.000 1.302 79 N CA -0.127 53.050 53.050 0.211 0.000 1.213 79 N CB 0.557 39.233 38.487 0.314 0.000 1.481 79 N HN 0.233 nan 8.380 nan 0.000 0.546 80 V N 0.624 120.591 119.914 0.088 0.000 2.914 80 V HA 0.169 4.294 4.120 0.009 0.000 0.314 80 V C 0.832 176.924 176.094 -0.004 0.000 1.084 80 V CA -0.775 61.535 62.300 0.016 0.000 0.963 80 V CB 2.156 33.981 31.823 0.004 0.000 1.025 80 V HN 0.435 nan 8.190 nan 0.000 0.432 81 E N 2.075 122.254 120.200 -0.036 0.000 2.005 81 E HA -0.034 4.322 4.350 0.009 0.000 0.191 81 E C 0.062 176.647 176.600 -0.025 0.000 0.987 81 E CA 1.073 57.457 56.400 -0.027 0.000 0.814 81 E CB 0.179 29.856 29.700 -0.038 0.000 0.772 81 E HN 0.744 nan 8.360 nan 0.000 0.453 82 N N -0.310 118.367 118.700 -0.038 0.000 2.671 82 N HA 0.398 5.144 4.740 0.009 0.000 0.303 82 N C -0.861 174.625 175.510 -0.040 0.000 1.277 82 N CA -0.457 52.574 53.050 -0.032 0.000 0.933 82 N CB 0.867 39.334 38.487 -0.032 0.000 1.190 82 N HN 0.065 nan 8.380 nan 0.000 0.600 83 A N 0.791 123.592 122.820 -0.032 0.000 2.484 83 A HA 0.095 4.421 4.320 0.009 0.000 0.268 83 A C -0.092 177.455 177.584 -0.061 0.000 1.114 83 A CA -0.209 51.807 52.037 -0.035 0.000 0.780 83 A CB -0.506 18.482 19.000 -0.021 0.000 1.061 83 A HN 0.670 nan 8.150 nan 0.000 0.505 84 R N 2.768 123.200 120.500 -0.115 0.000 2.652 84 R HA -0.125 4.220 4.340 0.009 0.000 0.266 84 R C -0.772 175.491 176.300 -0.060 0.000 0.866 84 R CA 0.402 56.394 56.100 -0.180 0.000 1.107 84 R CB -0.014 30.085 30.300 -0.334 0.000 0.884 84 R HN 0.619 nan 8.270 nan 0.000 0.421 85 D N 2.261 122.649 120.400 -0.020 0.000 2.467 85 D HA 0.378 5.023 4.640 0.009 0.000 0.220 85 D C -0.896 175.445 176.300 0.070 0.000 1.103 85 D CA -0.132 53.878 54.000 0.017 0.000 0.886 85 D CB 1.155 41.955 40.800 -0.000 0.000 1.025 85 D HN 0.636 nan 8.370 nan 0.000 0.514 86 A N 3.361 126.235 122.820 0.089 0.000 2.380 86 A HA 0.618 4.943 4.320 0.009 0.000 0.315 86 A C -0.924 176.725 177.584 0.109 0.000 1.101 86 A CA -0.771 51.350 52.037 0.141 0.000 0.771 86 A CB 1.495 20.614 19.000 0.198 0.000 1.287 86 A HN 0.380 nan 8.150 nan 0.000 0.436 87 D N 0.916 121.383 120.400 0.112 0.000 2.593 87 D HA 0.434 5.079 4.640 0.009 0.000 0.251 87 D C -0.514 175.834 176.300 0.080 0.000 1.140 87 D CA -0.111 53.940 54.000 0.084 0.000 0.855 87 D CB 1.904 42.743 40.800 0.065 0.000 1.267 87 D HN 0.206 nan 8.370 nan 0.000 0.532 88 V N 2.485 122.435 119.914 0.060 0.000 2.572 88 V HA 0.046 4.172 4.120 0.009 0.000 0.291 88 V C 1.365 177.445 176.094 -0.023 0.000 1.039 88 V CA -0.116 62.179 62.300 -0.009 0.000 1.055 88 V CB 1.502 33.346 31.823 0.035 0.000 0.969 88 V HN 0.420 nan 8.190 nan 0.000 0.482 89 V N 2.642 122.505 119.914 -0.086 0.000 2.922 89 V HA 0.223 4.348 4.120 0.009 0.000 0.242 89 V C 0.206 176.256 176.094 -0.074 0.000 1.094 89 V CA 1.151 63.422 62.300 -0.049 0.000 1.106 89 V CB 0.459 32.263 31.823 -0.030 0.000 0.799 89 V HN 1.046 nan 8.190 nan 0.000 0.474 90 D N -1.366 118.959 120.400 -0.124 0.000 2.747 90 D HA 0.340 4.985 4.640 0.009 0.000 0.218 90 D C -1.373 174.899 176.300 -0.048 0.000 1.230 90 D CA -0.291 53.667 54.000 -0.069 0.000 0.774 90 D CB 1.346 42.105 40.800 -0.068 0.000 1.667 90 D HN 0.062 nan 8.370 nan 0.000 0.499 91 I N 1.386 121.989 120.570 0.054 0.000 2.433 91 I HA 0.527 4.703 4.170 0.009 0.000 0.292 91 I C -0.328 175.867 176.117 0.130 0.000 1.001 91 I CA -0.764 60.618 61.300 0.137 0.000 1.119 91 I CB 1.971 40.123 38.000 0.252 0.000 1.289 91 I HN 0.124 nan 8.210 nan 0.000 0.438 92 S N 4.724 120.484 115.700 0.100 0.000 2.789 92 S HA 0.379 4.854 4.470 0.009 0.000 0.286 92 S C -0.361 174.291 174.600 0.087 0.000 1.153 92 S CA -0.501 57.758 58.200 0.098 0.000 1.084 92 S CB 1.649 64.876 63.200 0.045 0.000 1.036 92 S HN 0.323 nan 8.310 nan 0.000 0.484 93 V N 3.017 123.048 119.914 0.195 0.000 2.530 93 V HA 0.414 4.539 4.120 0.009 0.000 0.282 93 V C 0.833 176.978 176.094 0.085 0.000 1.048 93 V CA -0.339 62.029 62.300 0.113 0.000 0.997 93 V CB 1.509 33.472 31.823 0.234 0.000 0.987 93 V HN 0.766 nan 8.190 nan 0.000 0.477 94 S N 5.042 120.669 115.700 -0.122 0.000 2.652 94 S HA 0.374 4.850 4.470 0.009 0.000 0.270 94 S C -1.433 172.805 174.600 -0.605 0.000 1.243 94 S CA -1.309 56.788 58.200 -0.171 0.000 0.999 94 S CB 1.412 64.534 63.200 -0.131 0.000 0.973 94 S HN 0.605 nan 8.310 nan 0.000 0.544 95 P HA -0.123 nan 4.420 nan 0.000 0.215 95 P C 0.683 177.660 177.300 -0.539 0.000 1.157 95 P CA 1.247 63.839 63.100 -0.846 0.000 0.868 95 P CB -0.165 31.461 31.700 -0.124 0.000 0.788 96 D N -1.283 118.942 120.400 -0.293 0.000 2.403 96 D HA -0.020 4.626 4.640 0.009 0.000 0.227 96 D C 1.226 177.399 176.300 -0.212 0.000 0.995 96 D CA 1.084 54.967 54.000 -0.196 0.000 0.928 96 D CB -1.253 39.472 40.800 -0.124 0.000 0.887 96 D HN 0.299 nan 8.370 nan 0.000 0.529 97 G N -1.183 107.435 108.800 -0.304 0.000 2.140 97 G HA2 -0.222 3.744 3.960 0.009 0.000 0.211 97 G HA3 -0.222 3.744 3.960 0.009 0.000 0.211 97 G C 0.078 174.830 174.900 -0.247 0.000 1.013 97 G CA 0.092 45.039 45.100 -0.255 0.000 0.705 97 G HN 0.468 nan 8.290 nan 0.000 0.508 98 T N 0.836 115.238 114.554 -0.253 0.000 2.743 98 T HA 0.523 4.878 4.350 0.009 0.000 0.293 98 T C 0.592 175.101 174.700 -0.318 0.000 0.945 98 T CA -0.153 61.796 62.100 -0.252 0.000 1.030 98 T CB 1.478 70.249 68.868 -0.161 0.000 0.912 98 T HN 0.551 nan 8.240 nan 0.000 0.483 99 V N 5.603 125.191 119.914 -0.543 0.000 2.439 99 V HA 0.412 4.538 4.120 0.009 0.000 0.282 99 V C 0.056 175.902 176.094 -0.413 0.000 1.039 99 V CA -0.853 61.068 62.300 -0.632 0.000 0.913 99 V CB 1.528 32.550 31.823 -1.335 0.000 0.983 99 V HN 0.699 nan 8.190 nan 0.000 0.460 100 Q N 3.734 123.429 119.800 -0.174 0.000 2.425 100 Q HA 0.362 4.707 4.340 0.009 0.000 0.254 100 Q C -1.219 174.831 176.000 0.083 0.000 1.032 100 Q CA -0.361 55.428 55.803 -0.025 0.000 0.798 100 Q CB 2.199 30.926 28.738 -0.019 0.000 1.210 100 Q HN 0.819 nan 8.270 nan 0.000 0.491 101 Y N 2.929 123.269 120.300 0.066 0.000 2.352 101 Y HA 0.552 5.107 4.550 0.009 0.000 0.326 101 Y C -1.268 174.687 175.900 0.091 0.000 1.166 101 Y CA -1.041 57.144 58.100 0.142 0.000 1.182 101 Y CB 1.016 39.676 38.460 0.333 0.000 1.216 101 Y HN 0.524 nan 8.280 nan 0.000 0.474 102 L N 6.437 127.327 121.223 -0.554 0.000 2.596 102 L HA 0.329 4.675 4.340 0.009 0.000 0.265 102 L C -1.270 175.291 176.870 -0.514 0.000 0.962 102 L CA -0.278 54.298 54.840 -0.439 0.000 0.891 102 L CB 1.354 43.203 42.059 -0.351 0.000 1.248 102 L HN 0.812 nan 8.230 nan 0.000 0.410 103 E N 3.966 123.980 120.200 -0.310 0.000 2.243 103 E HA 0.595 4.951 4.350 0.009 0.000 0.260 103 E C -0.968 175.835 176.600 0.338 0.000 0.985 103 E CA -1.150 55.247 56.400 -0.006 0.000 0.858 103 E CB 1.909 31.686 29.700 0.128 0.000 1.210 103 E HN 0.500 nan 8.360 nan 0.000 0.411 104 R N 1.327 122.024 120.500 0.328 0.000 2.439 104 R HA 0.322 4.668 4.340 0.009 0.000 0.310 104 R C -1.356 175.056 176.300 0.186 0.000 0.955 104 R CA -0.586 55.685 56.100 0.287 0.000 0.853 104 R CB 0.692 31.081 30.300 0.149 0.000 1.171 104 R HN 0.560 nan 8.270 nan 0.000 0.449 105 F N 0.922 120.909 119.950 0.062 0.000 2.557 105 F HA 0.737 5.269 4.527 0.009 0.000 0.336 105 F C -0.639 175.116 175.800 -0.075 0.000 1.058 105 F CA -1.157 56.832 58.000 -0.018 0.000 0.988 105 F CB 1.676 40.641 39.000 -0.059 0.000 1.275 105 F HN 0.329 nan 8.300 nan 0.000 0.488 106 S N 0.822 116.506 115.700 -0.027 0.000 2.720 106 S HA 0.866 5.342 4.470 0.009 0.000 0.278 106 S C -1.160 173.414 174.600 -0.043 0.000 1.172 106 S CA -0.211 57.916 58.200 -0.122 0.000 1.019 106 S CB 0.750 63.901 63.200 -0.083 0.000 1.049 106 S HN 1.436 nan 8.310 nan 0.000 0.483 107 A N 3.038 125.803 122.820 -0.092 0.000 2.387 107 A HA 0.944 5.269 4.320 0.009 0.000 0.303 107 A C -0.218 177.212 177.584 -0.256 0.000 1.145 107 A CA -1.309 50.617 52.037 -0.184 0.000 0.801 107 A CB 1.315 20.126 19.000 -0.314 0.000 1.342 107 A HN 1.084 nan 8.150 nan 0.000 0.440 108 R N 0.619 120.973 120.500 -0.244 0.000 2.295 108 R HA 0.632 4.978 4.340 0.009 0.000 0.324 108 R C -1.482 174.622 176.300 -0.327 0.000 0.968 108 R CA -0.426 55.480 56.100 -0.323 0.000 0.837 108 R CB 0.955 31.125 30.300 -0.217 0.000 1.133 108 R HN 0.310 nan 8.270 nan 0.000 0.450 109 V N 4.589 124.171 119.914 -0.553 0.000 2.644 109 V HA 0.266 4.392 4.120 0.009 0.000 0.295 109 V C 0.293 176.264 176.094 -0.204 0.000 1.053 109 V CA -0.933 61.112 62.300 -0.424 0.000 0.987 109 V CB 1.542 32.924 31.823 -0.736 0.000 1.006 109 V HN 0.726 nan 8.190 nan 0.000 0.472 110 L N 3.592 124.805 121.223 -0.017 0.000 2.313 110 L HA 0.504 4.850 4.340 0.009 0.000 0.273 110 L C -0.037 176.919 176.870 0.144 0.000 1.028 110 L CA 0.216 55.094 54.840 0.064 0.000 0.871 110 L CB 1.120 43.213 42.059 0.057 0.000 1.242 110 L HN 0.770 nan 8.230 nan 0.000 0.434 111 S N 6.032 121.840 115.700 0.180 0.000 2.478 111 S HA 0.618 5.093 4.470 0.009 0.000 0.312 111 S C -2.499 172.145 174.600 0.072 0.000 1.094 111 S CA -1.458 56.828 58.200 0.143 0.000 1.081 111 S CB 1.554 64.821 63.200 0.112 0.000 1.007 111 S HN 0.361 nan 8.310 nan 0.000 0.475 112 P HA 0.145 nan 4.420 nan 0.000 0.266 112 P C -0.969 176.301 177.300 -0.049 0.000 1.195 112 P CA -0.026 63.103 63.100 0.049 0.000 0.768 112 P CB 0.330 32.070 31.700 0.066 0.000 0.838 113 L N 1.745 122.921 121.223 -0.079 0.000 2.322 113 L HA 0.500 4.845 4.340 0.009 0.000 0.269 113 L C 0.484 177.133 176.870 -0.368 0.000 1.012 113 L CA -0.730 53.920 54.840 -0.317 0.000 0.815 113 L CB 1.252 42.992 42.059 -0.531 0.000 1.295 113 L HN 0.210 nan 8.230 nan 0.000 0.438 114 D N 0.255 120.416 120.400 -0.399 0.000 2.477 114 D HA 0.278 4.923 4.640 0.009 0.000 0.239 114 D C 0.178 176.381 176.300 -0.162 0.000 1.102 114 D CA -0.301 53.560 54.000 -0.232 0.000 0.901 114 D CB 0.531 41.209 40.800 -0.203 0.000 1.026 114 D HN 0.283 nan 8.370 nan 0.000 0.515 115 F N 1.625 121.785 119.950 0.350 0.000 2.802 115 F HA 0.151 4.683 4.527 0.009 0.000 0.300 115 F C 2.308 178.366 175.800 0.431 0.000 1.168 115 F CA -0.086 58.137 58.000 0.372 0.000 1.433 115 F CB 0.009 39.151 39.000 0.237 0.000 1.115 115 F HN 0.227 nan 8.300 nan 0.000 0.582 116 R N 0.698 121.481 120.500 0.472 0.000 2.140 116 R HA -0.190 4.156 4.340 0.009 0.000 0.250 116 R C 1.273 177.743 176.300 0.283 0.000 1.150 116 R CA 1.621 57.888 56.100 0.279 0.000 0.966 116 R CB -0.242 29.984 30.300 -0.123 0.000 0.869 116 R HN 0.259 nan 8.270 nan 0.000 0.445 117 R N -0.253 120.348 120.500 0.169 0.000 2.586 117 R HA 0.011 4.357 4.340 0.009 0.000 0.306 117 R C 0.551 177.083 176.300 0.388 0.000 1.079 117 R CA -0.246 55.942 56.100 0.147 0.000 1.083 117 R CB 0.051 30.129 30.300 -0.370 0.000 1.306 117 R HN 0.226 nan 8.270 nan 0.000 0.567 118 Y N 3.299 123.824 120.300 0.374 0.000 1.924 118 Y HA -0.341 4.214 4.550 0.009 0.000 0.194 118 Y C -1.113 174.856 175.900 0.115 0.000 1.165 118 Y CA 2.538 60.837 58.100 0.331 0.000 0.921 118 Y CB -1.661 37.020 38.460 0.368 0.000 0.739 118 Y HN 0.076 nan 8.280 nan 0.000 0.568 119 P HA -0.072 nan 4.420 nan 0.000 0.219 119 P C 0.099 176.782 177.300 -1.028 0.000 1.150 119 P CA 1.681 64.009 63.100 -1.286 0.000 0.814 119 P CB -0.216 30.733 31.700 -1.253 0.000 0.787 120 F N 1.341 121.245 119.950 -0.076 0.000 2.461 120 F HA 0.268 4.800 4.527 0.009 0.000 0.321 120 F C 0.490 176.285 175.800 -0.008 0.000 1.203 120 F CA -1.070 56.915 58.000 -0.026 0.000 1.238 120 F CB -0.161 38.879 39.000 0.067 0.000 1.528 120 F HN -0.100 nan 8.300 nan 0.000 0.554 121 D N -0.652 119.783 120.400 0.059 0.000 2.575 121 D HA 0.488 5.134 4.640 0.009 0.000 0.236 121 D C -0.752 175.618 176.300 0.116 0.000 1.075 121 D CA -0.608 53.432 54.000 0.068 0.000 0.860 121 D CB 2.098 42.962 40.800 0.108 0.000 1.475 121 D HN 0.012 nan 8.370 nan 0.000 0.474 122 S N 0.549 116.302 115.700 0.088 0.000 2.578 122 S HA 0.527 5.002 4.470 0.009 0.000 0.301 122 S C -0.614 174.018 174.600 0.055 0.000 1.091 122 S CA -0.766 57.509 58.200 0.126 0.000 1.032 122 S CB 1.733 64.975 63.200 0.070 0.000 1.064 122 S HN 0.376 nan 8.310 nan 0.000 0.508 123 Q N 1.089 120.902 119.800 0.022 0.000 2.423 123 Q HA 0.495 4.841 4.340 0.009 0.000 0.278 123 Q C -0.716 175.178 176.000 -0.176 0.000 1.097 123 Q CA -0.580 55.144 55.803 -0.133 0.000 0.809 123 Q CB 1.983 30.560 28.738 -0.269 0.000 1.391 123 Q HN 0.696 nan 8.270 nan 0.000 0.428 124 T N 1.036 115.452 114.554 -0.230 0.000 2.912 124 T HA 0.555 4.910 4.350 0.009 0.000 0.326 124 T C -0.292 174.125 174.700 -0.472 0.000 1.080 124 T CA -0.492 61.452 62.100 -0.259 0.000 1.000 124 T CB -0.306 68.474 68.868 -0.146 0.000 1.008 124 T HN 0.389 nan 8.240 nan 0.000 0.473 125 L N 4.839 125.797 121.223 -0.441 0.000 2.452 125 L HA 0.473 4.818 4.340 0.009 0.000 0.267 125 L C 0.529 177.230 176.870 -0.283 0.000 1.188 125 L CA -0.793 53.767 54.840 -0.465 0.000 0.821 125 L CB 0.374 41.993 42.059 -0.734 0.000 1.102 125 L HN 0.595 nan 8.230 nan 0.000 0.470 126 H N 2.722 121.778 119.070 -0.023 0.000 2.622 126 H HA 0.626 5.187 4.556 0.009 0.000 0.363 126 H C -0.581 174.694 175.328 -0.089 0.000 1.151 126 H CA -0.669 55.290 56.048 -0.149 0.000 1.184 126 H CB 2.148 31.683 29.762 -0.379 0.000 1.643 126 H HN 0.373 nan 8.280 nan 0.000 0.531 127 I N 2.374 122.934 120.570 -0.018 0.000 2.533 127 I HA 0.111 4.287 4.170 0.009 0.000 0.290 127 I C -0.250 175.764 176.117 -0.172 0.000 1.056 127 I CA -0.563 60.760 61.300 0.038 0.000 1.057 127 I CB 1.822 39.992 38.000 0.282 0.000 1.240 127 I HN 0.453 nan 8.210 nan 0.000 0.423 128 Y N 4.403 124.759 120.300 0.094 0.000 2.351 128 Y HA 0.340 4.895 4.550 0.009 0.000 0.291 128 Y C 0.280 176.113 175.900 -0.112 0.000 1.153 128 Y CA -0.034 58.077 58.100 0.018 0.000 1.193 128 Y CB 0.206 38.691 38.460 0.042 0.000 1.187 128 Y HN 0.307 nan 8.280 nan 0.000 0.524 129 L N 0.838 121.975 121.223 -0.144 0.000 2.827 129 L HA -0.196 4.149 4.340 0.009 0.000 0.637 129 L C -0.635 176.208 176.870 -0.045 0.000 1.007 129 L CA 0.155 54.849 54.840 -0.243 0.000 1.336 129 L CB -1.670 40.229 42.059 -0.267 0.000 1.826 129 L HN 0.187 nan 8.230 nan 0.000 0.871 130 I N -0.295 120.253 120.570 -0.036 0.000 3.062 130 I HA 0.913 5.088 4.170 0.009 0.000 0.318 130 I C 0.247 176.342 176.117 -0.037 0.000 1.026 130 I CA -1.145 60.150 61.300 -0.009 0.000 1.096 130 I CB 1.896 39.887 38.000 -0.015 0.000 1.348 130 I HN 0.204 nan 8.210 nan 0.000 0.543 131 V N 1.830 121.733 119.914 -0.019 0.000 2.969 131 V HA 0.507 4.632 4.120 0.009 0.000 0.304 131 V C -1.010 175.075 176.094 -0.014 0.000 1.192 131 V CA -0.506 61.770 62.300 -0.039 0.000 0.962 131 V CB 2.221 34.009 31.823 -0.058 0.000 1.045 131 V HN 0.886 nan 8.190 nan 0.000 0.428 132 R N 3.053 123.539 120.500 -0.022 0.000 2.720 132 R HA 0.792 5.137 4.340 0.009 0.000 0.272 132 R C -0.367 175.938 176.300 0.008 0.000 0.991 132 R CA -0.388 55.709 56.100 -0.005 0.000 1.010 132 R CB 2.135 32.426 30.300 -0.015 0.000 1.141 132 R HN 0.836 nan 8.270 nan 0.000 0.494 133 S N 0.201 115.910 115.700 0.015 0.000 2.745 133 S HA 0.440 4.915 4.470 0.009 0.000 0.292 133 S C 0.258 174.872 174.600 0.023 0.000 1.133 133 S CA -0.840 57.373 58.200 0.022 0.000 0.998 133 S CB 1.904 65.113 63.200 0.014 0.000 1.087 133 S HN 0.491 nan 8.310 nan 0.000 0.551 134 V N -0.128 119.799 119.914 0.022 0.000 4.478 134 V HA 0.222 4.348 4.120 0.009 0.000 0.161 134 V C 0.479 176.574 176.094 0.001 0.000 1.207 134 V CA 0.370 62.682 62.300 0.020 0.000 1.271 134 V CB -0.643 31.205 31.823 0.043 0.000 1.593 134 V HN 0.886 nan 8.190 nan 0.000 0.573 135 D N -0.480 119.912 120.400 -0.013 0.000 2.510 135 D HA 0.175 4.820 4.640 0.009 0.000 0.234 135 D C 0.351 176.627 176.300 -0.039 0.000 1.178 135 D CA 0.486 54.471 54.000 -0.026 0.000 0.816 135 D CB 0.500 41.281 40.800 -0.032 0.000 1.143 135 D HN 0.460 nan 8.370 nan 0.000 0.526 136 T N -0.122 114.404 114.554 -0.046 0.000 2.924 136 T HA 0.569 4.924 4.350 0.009 0.000 0.291 136 T C -0.313 174.372 174.700 -0.025 0.000 1.045 136 T CA -0.995 61.075 62.100 -0.050 0.000 1.015 136 T CB 1.995 70.809 68.868 -0.090 0.000 1.103 136 T HN -0.142 nan 8.240 nan 0.000 0.496 137 R N 1.780 122.269 120.500 -0.019 0.000 2.459 137 R HA 0.527 4.873 4.340 0.009 0.000 0.281 137 R C -0.607 175.694 176.300 0.001 0.000 1.050 137 R CA -0.641 55.456 56.100 -0.005 0.000 1.055 137 R CB 0.301 30.598 30.300 -0.007 0.000 1.045 137 R HN 0.622 nan 8.270 nan 0.000 0.495 138 N N 1.039 119.747 118.700 0.013 0.000 2.319 138 N HA 0.547 5.292 4.740 0.009 0.000 0.305 138 N C -0.603 174.915 175.510 0.012 0.000 1.103 138 N CA -0.533 52.528 53.050 0.019 0.000 0.815 138 N CB 1.939 40.443 38.487 0.028 0.000 1.288 138 N HN 0.349 nan 8.380 nan 0.000 0.493 139 I N 0.929 121.508 120.570 0.015 0.000 2.582 139 I HA 0.391 4.566 4.170 0.009 0.000 0.292 139 I C -0.384 175.744 176.117 0.018 0.000 1.066 139 I CA -1.217 60.089 61.300 0.010 0.000 1.053 139 I CB 1.943 39.945 38.000 0.004 0.000 1.241 139 I HN 0.274 nan 8.210 nan 0.000 0.421 140 V N 4.527 124.450 119.914 0.014 0.000 2.863 140 V HA 0.732 4.857 4.120 0.009 0.000 0.307 140 V C -0.432 175.678 176.094 0.026 0.000 1.061 140 V CA -0.591 61.724 62.300 0.025 0.000 1.024 140 V CB 2.047 33.884 31.823 0.024 0.000 1.049 140 V HN 0.686 nan 8.190 nan 0.000 0.471 141 L N 1.026 122.275 121.223 0.043 0.000 2.653 141 L HA 0.738 5.083 4.340 0.009 0.000 0.257 141 L C -0.320 176.579 176.870 0.048 0.000 0.969 141 L CA -0.665 54.191 54.840 0.027 0.000 0.869 141 L CB 2.012 44.081 42.059 0.016 0.000 1.439 141 L HN 1.046 nan 8.230 nan 0.000 0.414 142 A N 2.235 125.063 122.820 0.012 0.000 2.362 142 A HA 0.569 4.895 4.320 0.009 0.000 0.276 142 A C -0.596 177.015 177.584 0.045 0.000 1.153 142 A CA -0.259 51.796 52.037 0.030 0.000 0.813 142 A CB 0.661 19.606 19.000 -0.090 0.000 1.081 142 A HN 0.354 nan 8.150 nan 0.000 0.507 143 V N 4.306 124.272 119.914 0.087 0.000 2.304 143 V HA 0.076 4.202 4.120 0.009 0.000 0.262 143 V C 0.297 176.439 176.094 0.081 0.000 1.061 143 V CA -0.224 62.120 62.300 0.075 0.000 0.872 143 V CB 0.467 32.341 31.823 0.085 0.000 1.077 143 V HN 0.963 nan 8.190 nan 0.000 0.480 144 D N 3.354 123.785 120.400 0.051 0.000 2.271 144 D HA -0.166 4.480 4.640 0.009 0.000 0.207 144 D C 1.887 178.234 176.300 0.079 0.000 0.983 144 D CA 1.222 55.252 54.000 0.051 0.000 0.878 144 D CB 0.176 40.988 40.800 0.020 0.000 0.920 144 D HN 0.521 nan 8.370 nan 0.000 0.479 145 L N -0.008 121.259 121.223 0.073 0.000 2.201 145 L HA -0.096 4.250 4.340 0.009 0.000 0.212 145 L C 1.792 178.724 176.870 0.104 0.000 1.105 145 L CA 0.944 55.830 54.840 0.077 0.000 0.775 145 L CB -0.049 42.041 42.059 0.052 0.000 0.913 145 L HN -0.131 nan 8.230 nan 0.000 0.440 146 E N -0.629 119.646 120.200 0.125 0.000 2.474 146 E HA -0.050 4.305 4.350 0.009 0.000 0.195 146 E C 1.592 178.351 176.600 0.265 0.000 1.039 146 E CA 0.048 56.546 56.400 0.164 0.000 0.881 146 E CB 0.350 30.134 29.700 0.140 0.000 0.970 146 E HN 0.056 nan 8.360 nan 0.000 0.486 147 K N 0.738 121.287 120.400 0.249 0.000 2.374 147 K HA 0.031 4.357 4.320 0.009 0.000 0.202 147 K C 0.826 177.585 176.600 0.264 0.000 1.040 147 K CA 0.407 56.869 56.287 0.292 0.000 1.085 147 K CB 0.481 33.117 32.500 0.227 0.000 0.873 147 K HN 0.100 nan 8.250 nan 0.000 0.539 148 V N 0.097 120.178 119.914 0.277 0.000 3.467 148 V HA 0.051 4.176 4.120 0.009 0.000 0.275 148 V C 1.054 177.378 176.094 0.383 0.000 1.230 148 V CA 0.412 62.882 62.300 0.283 0.000 1.196 148 V CB -2.151 29.831 31.823 0.264 0.000 0.884 148 V HN 0.244 nan 8.190 nan 0.000 0.548 149 G N 1.194 110.277 108.800 0.472 0.000 2.280 149 G HA2 0.136 4.101 3.960 0.009 0.000 0.273 149 G HA3 0.136 4.101 3.960 0.009 0.000 0.273 149 G C -0.007 174.943 174.900 0.085 0.000 0.778 149 G CA 0.719 46.042 45.100 0.373 0.000 1.067 149 G HN 0.819 nan 8.290 nan 0.000 0.325 150 K N 2.025 122.055 120.400 -0.617 0.000 2.815 150 K HA -0.063 4.262 4.320 0.009 0.000 0.322 150 K C -0.632 175.709 176.600 -0.432 0.000 1.266 150 K CA -0.607 55.426 56.287 -0.422 0.000 1.076 150 K CB 0.042 32.498 32.500 -0.072 0.000 1.371 150 K HN 0.647 nan 8.250 nan 0.000 0.431 151 N N 1.329 119.820 118.700 -0.348 0.000 2.381 151 N HA 0.097 4.842 4.740 0.009 0.000 0.254 151 N C -0.291 175.203 175.510 -0.027 0.000 1.264 151 N CA -0.454 52.550 53.050 -0.077 0.000 0.942 151 N CB 0.597 39.066 38.487 -0.031 0.000 1.190 151 N HN 0.372 nan 8.380 nan 0.000 0.495 152 D N 0.841 121.252 120.400 0.019 0.000 2.519 152 D HA 0.083 4.728 4.640 0.009 0.000 0.238 152 D C -0.577 175.709 176.300 -0.023 0.000 1.192 152 D CA 0.515 54.518 54.000 0.004 0.000 0.835 152 D CB 0.118 40.931 40.800 0.020 0.000 0.975 152 D HN 0.421 nan 8.370 nan 0.000 0.490 153 D N -0.903 119.476 120.400 -0.035 0.000 2.460 153 D HA 0.001 4.647 4.640 0.009 0.000 0.263 153 D C 0.362 176.632 176.300 -0.051 0.000 1.209 153 D CA 0.010 53.973 54.000 -0.061 0.000 0.818 153 D CB 1.365 42.140 40.800 -0.041 0.000 1.239 153 D HN -0.002 nan 8.370 nan 0.000 0.530 154 V N 0.800 120.696 119.914 -0.030 0.000 2.557 154 V HA 0.079 4.204 4.120 0.009 0.000 0.301 154 V C 1.229 177.379 176.094 0.094 0.000 1.026 154 V CA 0.076 62.384 62.300 0.014 0.000 1.137 154 V CB 0.086 31.886 31.823 -0.038 0.000 0.917 154 V HN -0.023 nan 8.190 nan 0.000 0.484 155 F N 3.522 123.478 119.950 0.008 0.000 2.422 155 F HA 0.441 4.974 4.527 0.009 0.000 0.235 155 F C 0.953 176.788 175.800 0.058 0.000 1.125 155 F CA -0.228 57.793 58.000 0.035 0.000 0.977 155 F CB 0.321 39.351 39.000 0.050 0.000 1.085 155 F HN 0.542 nan 8.300 nan 0.000 0.635 156 L N 2.379 123.796 121.223 0.322 0.000 3.272 156 L HA -0.146 4.199 4.340 0.009 0.000 0.701 156 L C -0.279 176.698 176.870 0.180 0.000 1.155 156 L CA 0.606 55.532 54.840 0.144 0.000 1.249 156 L CB -2.096 40.025 42.059 0.104 0.000 1.796 156 L HN 0.549 nan 8.230 nan 0.000 0.896 157 T N 0.021 114.512 114.554 -0.104 0.000 2.934 157 T HA 0.453 4.808 4.350 0.009 0.000 0.306 157 T C 1.541 176.339 174.700 0.164 0.000 1.042 157 T CA 0.261 62.324 62.100 -0.062 0.000 1.145 157 T CB 1.092 69.790 68.868 -0.283 0.000 0.982 157 T HN 2.189 nan 8.240 nan 0.000 0.544 158 G N 1.541 110.409 108.800 0.113 0.000 2.155 158 G HA2 -0.209 3.757 3.960 0.009 0.000 0.257 158 G HA3 -0.209 3.757 3.960 0.009 0.000 0.257 158 G C -0.316 174.432 174.900 -0.253 0.000 0.983 158 G CA -0.004 45.075 45.100 -0.035 0.000 0.676 158 G HN 0.830 nan 8.290 nan 0.000 0.528 159 W N -0.259 121.061 121.300 0.032 0.000 3.032 159 W HA 0.616 5.282 4.660 0.009 0.000 0.335 159 W C -0.795 175.733 176.519 0.016 0.000 1.154 159 W CA -0.895 56.456 57.345 0.011 0.000 1.204 159 W CB 1.372 30.827 29.460 -0.008 0.000 1.416 159 W HN -0.078 nan 8.180 nan 0.000 0.521 160 D N 2.251 122.800 120.400 0.249 0.000 2.233 160 D HA 0.390 5.036 4.640 0.009 0.000 0.240 160 D C -0.313 176.078 176.300 0.153 0.000 1.074 160 D CA -0.282 53.808 54.000 0.150 0.000 0.838 160 D CB 1.450 42.298 40.800 0.081 0.000 1.124 160 D HN 0.166 nan 8.370 nan 0.000 0.475 161 I N 2.390 123.021 120.570 0.102 0.000 2.337 161 I HA 0.065 4.240 4.170 0.009 0.000 0.291 161 I C 1.298 177.446 176.117 0.051 0.000 1.046 161 I CA -0.270 61.064 61.300 0.058 0.000 1.324 161 I CB 1.179 39.198 38.000 0.031 0.000 1.409 161 I HN 0.219 nan 8.210 nan 0.000 0.494 162 E N 3.355 123.584 120.200 0.049 0.000 2.060 162 E HA 0.008 4.363 4.350 0.009 0.000 0.189 162 E C -0.013 176.619 176.600 0.054 0.000 0.974 162 E CA 0.754 57.183 56.400 0.049 0.000 0.808 162 E CB 0.352 30.079 29.700 0.045 0.000 0.768 162 E HN 0.727 nan 8.360 nan 0.000 0.453 163 S N -1.080 114.661 115.700 0.068 0.000 2.586 163 S HA 0.297 4.772 4.470 0.009 0.000 0.296 163 S C -1.284 173.424 174.600 0.181 0.000 1.120 163 S CA -0.896 57.363 58.200 0.098 0.000 0.927 163 S CB -0.315 62.922 63.200 0.061 0.000 1.114 163 S HN 0.140 nan 8.310 nan 0.000 0.453 164 F N 4.034 123.993 119.950 0.016 0.000 2.385 164 F HA 0.660 5.192 4.527 0.009 0.000 0.360 164 F C 0.448 176.285 175.800 0.061 0.000 1.122 164 F CA 0.155 58.181 58.000 0.043 0.000 1.090 164 F CB 1.190 40.219 39.000 0.049 0.000 1.150 164 F HN 1.015 nan 8.300 nan 0.000 0.472 165 T N 2.590 116.970 114.554 -0.289 0.000 2.804 165 T HA 0.879 5.235 4.350 0.009 0.000 0.290 165 T C -1.143 173.265 174.700 -0.486 0.000 1.099 165 T CA -0.929 60.974 62.100 -0.328 0.000 1.011 165 T CB 1.692 70.472 68.868 -0.147 0.000 1.291 165 T HN 0.763 nan 8.240 nan 0.000 0.523 166 A N 0.650 123.199 122.820 -0.453 0.000 2.422 166 A HA 0.692 5.018 4.320 0.009 0.000 0.302 166 A C -0.536 176.824 177.584 -0.374 0.000 1.041 166 A CA -0.820 50.844 52.037 -0.622 0.000 0.708 166 A CB 1.716 20.052 19.000 -1.107 0.000 1.257 166 A HN 0.965 nan 8.150 nan 0.000 0.414 167 V N 4.198 123.925 119.914 -0.313 0.000 2.381 167 V HA 0.069 4.195 4.120 0.009 0.000 0.257 167 V C 1.760 177.743 176.094 -0.185 0.000 1.057 167 V CA 0.583 62.769 62.300 -0.191 0.000 1.013 167 V CB 0.239 31.982 31.823 -0.133 0.000 1.069 167 V HN 1.013 nan 8.190 nan 0.000 0.484 168 V N 2.524 122.348 119.914 -0.151 0.000 2.490 168 V HA -0.033 4.093 4.120 0.009 0.000 0.250 168 V C 1.093 177.132 176.094 -0.091 0.000 1.061 168 V CA 1.019 63.245 62.300 -0.123 0.000 1.064 168 V CB -0.565 31.203 31.823 -0.093 0.000 0.670 168 V HN 0.670 nan 8.190 nan 0.000 0.461 169 K N 2.937 123.286 120.400 -0.084 0.000 2.285 169 K HA 0.391 4.716 4.320 0.009 0.000 0.286 169 K C -2.407 174.145 176.600 -0.080 0.000 1.072 169 K CA -1.744 54.498 56.287 -0.074 0.000 0.913 169 K CB 0.829 33.285 32.500 -0.072 0.000 1.067 169 K HN 0.381 nan 8.250 nan 0.000 0.479 170 P HA 0.044 nan 4.420 nan 0.000 0.272 170 P C -0.865 176.362 177.300 -0.122 0.000 1.230 170 P CA -0.384 62.674 63.100 -0.071 0.000 0.788 170 P CB 0.690 32.362 31.700 -0.046 0.000 0.949 171 A N 2.390 125.108 122.820 -0.171 0.000 2.260 171 A HA 0.411 4.737 4.320 0.009 0.000 0.314 171 A C -0.318 176.985 177.584 -0.468 0.000 1.257 171 A CA -0.538 51.288 52.037 -0.352 0.000 0.871 171 A CB -0.290 18.436 19.000 -0.456 0.000 1.166 171 A HN 0.441 nan 8.150 nan 0.000 0.522 172 N N 2.354 120.805 118.700 -0.415 0.000 2.609 172 N HA 0.502 5.248 4.740 0.009 0.000 0.234 172 N C -0.971 174.352 175.510 -0.311 0.000 1.001 172 N CA -0.085 52.802 53.050 -0.271 0.000 0.926 172 N CB 0.306 38.720 38.487 -0.123 0.000 1.130 172 N HN 0.490 nan 8.380 nan 0.000 0.510 173 F N 0.613 120.535 119.950 -0.046 0.000 2.378 173 F HA 0.589 5.122 4.527 0.009 0.000 0.319 173 F C 1.223 177.001 175.800 -0.036 0.000 1.155 173 F CA -1.183 56.791 58.000 -0.044 0.000 1.157 173 F CB 0.540 39.509 39.000 -0.052 0.000 1.252 173 F HN 0.243 nan 8.300 nan 0.000 0.550 174 A N 1.814 124.745 122.820 0.185 0.000 2.292 174 A HA 0.701 5.026 4.320 0.009 0.000 0.319 174 A C -1.460 176.179 177.584 0.091 0.000 1.206 174 A CA -0.509 51.590 52.037 0.104 0.000 0.835 174 A CB 0.836 19.869 19.000 0.055 0.000 1.164 174 A HN 0.669 nan 8.150 nan 0.000 0.505 175 L N 1.918 123.167 121.223 0.044 0.000 2.471 175 L HA 0.454 4.799 4.340 0.009 0.000 0.263 175 L C -0.234 176.627 176.870 -0.015 0.000 0.985 175 L CA 0.305 55.140 54.840 -0.008 0.000 0.868 175 L CB 0.234 42.252 42.059 -0.068 0.000 1.203 175 L HN 0.946 nan 8.230 nan 0.000 0.429 176 E N 3.521 123.714 120.200 -0.013 0.000 2.326 176 E HA -0.211 4.145 4.350 0.009 0.000 0.195 176 E C -0.574 176.023 176.600 -0.006 0.000 1.367 176 E CA 0.741 57.134 56.400 -0.013 0.000 0.666 176 E CB -0.762 28.925 29.700 -0.020 0.000 1.147 176 E HN 0.853 nan 8.360 nan 0.000 0.384 177 D N -0.120 120.279 120.400 -0.001 0.000 2.702 177 D HA -0.225 4.421 4.640 0.009 0.000 0.233 177 D C -0.042 176.259 176.300 0.002 0.000 1.164 177 D CA 1.605 55.606 54.000 0.001 0.000 0.638 177 D CB -0.234 40.565 40.800 -0.002 0.000 1.041 177 D HN 0.383 nan 8.370 nan 0.000 0.422 178 R N -0.652 119.851 120.500 0.006 0.000 2.664 178 R HA 0.314 4.660 4.340 0.009 0.000 0.260 178 R C -0.880 175.431 176.300 0.019 0.000 1.062 178 R CA -0.867 55.238 56.100 0.009 0.000 0.902 178 R CB 1.096 31.398 30.300 0.004 0.000 1.258 178 R HN 0.040 nan 8.270 nan 0.000 0.465 179 L N -0.505 120.732 121.223 0.024 0.000 2.343 179 L HA 0.640 4.985 4.340 0.009 0.000 0.275 179 L C -0.548 176.354 176.870 0.053 0.000 1.056 179 L CA 0.130 54.996 54.840 0.043 0.000 0.804 179 L CB 1.241 43.319 42.059 0.031 0.000 1.203 179 L HN 0.556 nan 8.230 nan 0.000 0.440 180 E N 1.092 121.353 120.200 0.102 0.000 2.277 180 E HA 0.551 4.906 4.350 0.009 0.000 0.266 180 E C -1.258 175.431 176.600 0.149 0.000 0.901 180 E CA -0.907 55.560 56.400 0.112 0.000 0.782 180 E CB 2.061 31.818 29.700 0.096 0.000 1.228 180 E HN 0.689 nan 8.360 nan 0.000 0.424 181 S N 1.559 117.318 115.700 0.098 0.000 2.552 181 S HA 0.291 4.767 4.470 0.009 0.000 0.314 181 S C -1.013 173.641 174.600 0.089 0.000 1.099 181 S CA -0.692 57.547 58.200 0.064 0.000 1.070 181 S CB 0.534 63.748 63.200 0.022 0.000 0.998 181 S HN 0.402 nan 8.310 nan 0.000 0.474 182 K N 5.255 125.722 120.400 0.112 0.000 2.259 182 K HA 0.614 4.940 4.320 0.009 0.000 0.252 182 K C -1.420 175.235 176.600 0.091 0.000 0.936 182 K CA -0.694 55.677 56.287 0.140 0.000 0.810 182 K CB 0.985 33.662 32.500 0.294 0.000 1.143 182 K HN 0.618 nan 8.250 nan 0.000 0.427 183 L N 1.895 123.195 121.223 0.130 0.000 2.341 183 L HA 0.356 4.701 4.340 0.009 0.000 0.267 183 L C -0.824 176.176 176.870 0.218 0.000 1.009 183 L CA -0.967 53.938 54.840 0.108 0.000 0.819 183 L CB 1.969 44.086 42.059 0.097 0.000 1.323 183 L HN 0.681 nan 8.230 nan 0.000 0.425 184 D N 0.960 121.409 120.400 0.081 0.000 2.464 184 D HA 0.239 4.884 4.640 0.009 0.000 0.243 184 D C -1.106 175.125 176.300 -0.115 0.000 1.104 184 D CA -0.264 53.772 54.000 0.060 0.000 0.883 184 D CB 0.453 41.289 40.800 0.060 0.000 1.050 184 D HN 0.088 nan 8.370 nan 0.000 0.524 185 Y N 1.689 121.938 120.300 -0.085 0.000 2.319 185 Y HA 0.316 4.871 4.550 0.009 0.000 0.328 185 Y C 0.739 176.691 175.900 0.087 0.000 1.133 185 Y CA 0.097 58.172 58.100 -0.041 0.000 1.265 185 Y CB 1.038 39.553 38.460 0.092 0.000 1.218 185 Y HN 0.186 nan 8.280 nan 0.000 0.508 186 Q N 3.265 123.179 119.800 0.189 0.000 2.290 186 Q HA 0.384 4.729 4.340 0.009 0.000 0.269 186 Q C -1.708 174.491 176.000 0.332 0.000 1.016 186 Q CA -1.061 54.890 55.803 0.247 0.000 0.754 186 Q CB 2.442 31.261 28.738 0.135 0.000 1.247 186 Q HN 0.437 nan 8.270 nan 0.000 0.451 187 L N 3.188 124.562 121.223 0.252 0.000 2.280 187 L HA 0.417 4.762 4.340 0.009 0.000 0.287 187 L C -0.875 175.965 176.870 -0.050 0.000 1.023 187 L CA -0.061 54.857 54.840 0.130 0.000 0.819 187 L CB 0.931 42.928 42.059 -0.103 0.000 1.212 187 L HN 0.486 nan 8.230 nan 0.000 0.420 188 R N 6.848 127.345 120.500 -0.005 0.000 2.246 188 R HA 0.582 4.928 4.340 0.009 0.000 0.332 188 R C -0.827 175.452 176.300 -0.034 0.000 0.974 188 R CA -0.523 55.555 56.100 -0.037 0.000 0.837 188 R CB 1.093 31.395 30.300 0.003 0.000 1.145 188 R HN 0.755 nan 8.270 nan 0.000 0.467 189 I N -0.877 119.655 120.570 -0.064 0.000 2.740 189 I HA 0.576 4.752 4.170 0.009 0.000 0.303 189 I C -0.144 176.090 176.117 0.195 0.000 1.044 189 I CA -0.889 60.431 61.300 0.033 0.000 1.064 189 I CB 2.401 40.334 38.000 -0.111 0.000 1.249 189 I HN 0.370 nan 8.210 nan 0.000 0.433 190 S N 3.427 119.310 115.700 0.306 0.000 2.502 190 S HA 0.574 5.049 4.470 0.009 0.000 0.304 190 S C -0.419 174.335 174.600 0.256 0.000 1.097 190 S CA -0.899 57.478 58.200 0.295 0.000 1.045 190 S CB 1.748 65.045 63.200 0.161 0.000 1.019 190 S HN 0.892 nan 8.310 nan 0.000 0.481 191 R N 1.981 122.462 120.500 -0.032 0.000 2.537 191 R HA 0.119 4.464 4.340 0.009 0.000 0.280 191 R C -0.046 176.013 176.300 -0.402 0.000 1.058 191 R CA 0.146 55.806 56.100 -0.733 0.000 1.057 191 R CB 0.244 29.954 30.300 -0.984 0.000 0.973 191 R HN 0.787 nan 8.270 nan 0.000 0.438 192 Q N 4.717 124.218 119.800 -0.499 0.000 2.837 192 Q HA 0.026 4.372 4.340 0.009 0.000 0.235 192 Q C -0.948 174.799 176.000 -0.421 0.000 1.348 192 Q CA -0.272 55.307 55.803 -0.374 0.000 0.990 192 Q CB -0.098 28.486 28.738 -0.256 0.000 1.570 192 Q HN 0.512 nan 8.270 nan 0.000 0.575 193 Y N -0.602 119.461 120.300 -0.395 0.000 2.480 193 Y HA 0.193 4.748 4.550 0.009 0.000 0.338 193 Y C 0.377 176.279 175.900 0.002 0.000 1.220 193 Y CA -0.303 57.493 58.100 -0.505 0.000 1.430 193 Y CB 0.338 38.444 38.460 -0.590 0.000 1.311 193 Y HN 0.513 nan 8.280 nan 0.000 0.575 194 F N 0.069 119.990 119.950 -0.048 0.000 1.778 194 F HA -0.222 4.311 4.527 0.010 0.000 0.253 194 F C 1.844 177.712 175.800 0.114 0.000 1.274 194 F CA 1.076 59.084 58.000 0.013 0.000 1.218 194 F CB -1.156 37.740 39.000 -0.173 0.000 2.095 194 F HN 0.445 nan 8.300 nan 0.000 0.102 195 S N 1.013 116.902 115.700 0.315 0.000 2.423 195 S HA -0.253 4.222 4.470 0.009 0.000 0.238 195 S C 1.576 176.203 174.600 0.046 0.000 1.028 195 S CA 1.900 60.187 58.200 0.144 0.000 1.000 195 S CB -1.125 62.211 63.200 0.227 0.000 0.797 195 S HN 0.600 nan 8.310 nan 0.000 0.487 196 Y N 1.815 122.044 120.300 -0.119 0.000 2.293 196 Y HA 0.082 4.638 4.550 0.009 0.000 0.291 196 Y C 2.185 177.996 175.900 -0.148 0.000 1.137 196 Y CA -0.124 57.897 58.100 -0.132 0.000 1.202 196 Y CB -0.835 37.512 38.460 -0.189 0.000 0.990 196 Y HN 0.277 nan 8.280 nan 0.000 0.537 197 I N 0.420 120.979 120.570 -0.019 0.000 2.072 197 I HA -0.220 3.955 4.170 0.009 0.000 0.235 197 I C -0.550 175.458 176.117 -0.181 0.000 1.058 197 I CA 1.152 62.385 61.300 -0.111 0.000 1.320 197 I CB -1.707 36.204 38.000 -0.148 0.000 1.047 197 I HN 0.040 nan 8.210 nan 0.000 0.397 198 P HA -0.052 nan 4.420 nan 0.000 0.236 198 P C 0.600 177.838 177.300 -0.103 0.000 1.172 198 P CA 1.297 64.303 63.100 -0.156 0.000 0.759 198 P CB -0.038 31.559 31.700 -0.171 0.000 0.843 199 N N -2.135 116.494 118.700 -0.119 0.000 2.360 199 N HA 0.136 4.882 4.740 0.009 0.000 0.211 199 N C 0.923 176.384 175.510 -0.082 0.000 1.147 199 N CA 0.315 53.321 53.050 -0.073 0.000 0.866 199 N CB 0.803 39.238 38.487 -0.086 0.000 1.206 199 N HN 0.040 nan 8.380 nan 0.000 0.478 200 I N 0.794 121.261 120.570 -0.170 0.000 3.623 200 I HA 0.124 4.300 4.170 0.009 0.000 0.253 200 I C 2.087 177.977 176.117 -0.379 0.000 1.144 200 I CA 0.121 61.265 61.300 -0.260 0.000 1.461 200 I CB -0.855 37.062 38.000 -0.138 0.000 1.575 200 I HN -0.175 nan 8.210 nan 0.000 0.445 201 I N 1.613 122.045 120.570 -0.229 0.000 2.090 201 I HA -0.249 3.927 4.170 0.009 0.000 0.236 201 I C 2.783 178.677 176.117 -0.371 0.000 1.064 201 I CA 1.595 62.760 61.300 -0.225 0.000 1.324 201 I CB -0.976 36.972 38.000 -0.085 0.000 1.044 201 I HN 0.176 nan 8.210 nan 0.000 0.399 202 L N 0.675 121.669 121.223 -0.381 0.000 1.955 202 L HA -0.176 4.169 4.340 0.009 0.000 0.213 202 L C 0.200 176.593 176.870 -0.795 0.000 1.072 202 L CA 2.514 56.977 54.840 -0.628 0.000 0.755 202 L CB -2.448 39.336 42.059 -0.459 0.000 0.888 202 L HN 0.132 nan 8.230 nan 0.000 0.432 203 P HA -0.231 nan 4.420 nan 0.000 0.216 203 P C 1.975 178.928 177.300 -0.578 0.000 1.154 203 P CA 1.661 64.545 63.100 -0.359 0.000 0.865 203 P CB -0.064 31.457 31.700 -0.299 0.000 0.789 204 M N -1.655 117.472 119.600 -0.789 0.000 2.080 204 M HA -0.180 4.306 4.480 0.009 0.000 0.260 204 M C 1.938 177.929 176.300 -0.515 0.000 1.068 204 M CA 1.875 56.770 55.300 -0.675 0.000 1.109 204 M CB -0.650 31.630 32.600 -0.534 0.000 1.342 204 M HN -0.092 nan 8.290 nan 0.000 0.405 205 L N -0.963 119.868 121.223 -0.653 0.000 1.961 205 L HA -0.221 4.125 4.340 0.009 0.000 0.210 205 L C 2.203 178.381 176.870 -1.154 0.000 1.072 205 L CA 1.671 55.931 54.840 -0.967 0.000 0.749 205 L CB -0.998 40.494 42.059 -0.946 0.000 0.889 205 L HN 0.239 nan 8.230 nan 0.000 0.432 206 F N 0.638 120.157 119.950 -0.719 0.000 2.053 206 F HA -0.401 4.132 4.527 0.009 0.000 0.295 206 F C 2.546 178.124 175.800 -0.370 0.000 1.102 206 F CA 1.801 59.541 58.000 -0.434 0.000 1.225 206 F CB -0.741 38.139 39.000 -0.200 0.000 0.961 206 F HN 0.179 nan 8.300 nan 0.000 0.495 207 I N -0.875 119.633 120.570 -0.103 0.000 2.361 207 I HA -0.216 3.960 4.170 0.009 0.000 0.251 207 I C 2.178 178.188 176.117 -0.180 0.000 1.133 207 I CA 1.405 62.665 61.300 -0.068 0.000 1.413 207 I CB -0.550 37.474 38.000 0.040 0.000 1.073 207 I HN 0.195 nan 8.210 nan 0.000 0.424 208 L N 0.199 121.176 121.223 -0.410 0.000 2.109 208 L HA -0.045 4.300 4.340 0.009 0.000 0.207 208 L C 2.119 178.427 176.870 -0.937 0.000 1.086 208 L CA 1.710 56.126 54.840 -0.707 0.000 0.760 208 L CB -0.594 40.928 42.059 -0.895 0.000 0.910 208 L HN 0.121 nan 8.230 nan 0.000 0.437 209 F N 0.239 119.776 119.950 -0.689 0.000 2.039 209 F HA -0.120 4.412 4.527 0.008 0.000 0.294 209 F C 2.490 178.048 175.800 -0.404 0.000 1.130 209 F CA 1.103 58.754 58.000 -0.581 0.000 1.189 209 F CB -1.331 37.594 39.000 -0.126 0.000 0.983 209 F HN -0.034 nan 8.300 nan 0.000 0.471 210 I N 0.108 120.664 120.570 -0.022 0.000 2.227 210 I HA -0.447 3.728 4.170 0.009 0.000 0.250 210 I C 2.681 178.722 176.117 -0.126 0.000 1.087 210 I CA 1.908 63.176 61.300 -0.053 0.000 1.352 210 I CB -0.915 37.062 38.000 -0.038 0.000 1.043 210 I HN 0.262 nan 8.210 nan 0.000 0.425 211 S N 1.466 117.002 115.700 -0.274 0.000 2.374 211 S HA -0.216 4.260 4.470 0.009 0.000 0.227 211 S C 1.335 175.774 174.600 -0.269 0.000 1.037 211 S CA 1.882 59.893 58.200 -0.314 0.000 1.024 211 S CB -0.437 62.377 63.200 -0.644 0.000 0.861 211 S HN 0.654 nan 8.310 nan 0.000 0.456 212 W N 0.532 121.637 121.300 -0.326 0.000 2.926 212 W HA 0.594 5.259 4.660 0.008 0.000 0.419 212 W C 1.307 177.660 176.519 -0.277 0.000 0.993 212 W CA -0.543 56.401 57.345 -0.669 0.000 2.025 212 W CB -1.384 27.538 29.460 -0.896 0.000 1.152 212 W HN -0.007 nan 8.180 nan 0.000 0.659 213 T N 1.338 115.984 114.554 0.153 0.000 2.929 213 T HA -0.106 4.249 4.350 0.009 0.000 0.271 213 T C 1.926 176.758 174.700 0.220 0.000 1.085 213 T CA 2.147 64.343 62.100 0.160 0.000 1.125 213 T CB -0.147 68.742 68.868 0.035 0.000 0.874 213 T HN 0.335 nan 8.240 nan 0.000 0.494 214 A N -0.527 122.323 122.820 0.050 0.000 2.239 214 A HA 0.200 4.525 4.320 0.009 0.000 0.209 214 A C 1.626 179.324 177.584 0.189 0.000 1.171 214 A CA 0.424 52.494 52.037 0.055 0.000 0.768 214 A CB -0.860 18.106 19.000 -0.057 0.000 0.790 214 A HN 0.691 nan 8.150 nan 0.000 0.478 215 F N -2.377 117.704 119.950 0.218 0.000 2.743 215 F HA 0.005 4.537 4.527 0.008 0.000 0.297 215 F C 1.100 176.812 175.800 -0.147 0.000 1.131 215 F CA -0.310 57.659 58.000 -0.051 0.000 1.426 215 F CB 0.229 39.067 39.000 -0.270 0.000 1.116 215 F HN 0.445 nan 8.300 nan 0.000 0.583 216 W N 0.731 122.115 121.300 0.140 0.000 2.390 216 W HA 0.316 4.980 4.660 0.007 0.000 0.397 216 W C 0.238 176.792 176.519 0.058 0.000 0.839 216 W CA -0.064 57.326 57.345 0.075 0.000 2.576 216 W CB 0.487 29.981 29.460 0.057 0.000 1.346 216 W HN -0.242 nan 8.180 nan 0.000 0.708 217 S N -0.682 115.152 115.700 0.224 0.000 2.618 217 S HA 0.542 5.018 4.470 0.009 0.000 0.277 217 S C 0.429 175.102 174.600 0.121 0.000 1.138 217 S CA -0.174 58.121 58.200 0.158 0.000 0.844 217 S CB 1.916 65.202 63.200 0.143 0.000 1.127 217 S HN -0.054 nan 8.310 nan 0.000 0.474 218 T N 1.232 115.850 114.554 0.108 0.000 2.975 218 T HA 0.203 4.559 4.350 0.009 0.000 0.261 218 T C 0.215 174.998 174.700 0.139 0.000 0.984 218 T CA 0.131 62.295 62.100 0.107 0.000 0.911 218 T CB 0.069 68.983 68.868 0.077 0.000 1.127 218 T HN 0.713 nan 8.240 nan 0.000 0.514 219 S N 1.946 117.722 115.700 0.126 0.000 2.448 219 S HA 0.313 4.788 4.470 0.009 0.000 0.279 219 S C 0.614 175.308 174.600 0.157 0.000 1.195 219 S CA -0.723 57.558 58.200 0.135 0.000 1.051 219 S CB 0.696 63.950 63.200 0.090 0.000 0.948 219 S HN 0.217 nan 8.310 nan 0.000 0.493 220 Y N 2.861 123.164 120.300 0.005 0.000 2.070 220 Y HA -0.168 4.386 4.550 0.006 0.000 0.280 220 Y C 2.459 178.321 175.900 -0.063 0.000 1.148 220 Y CA 2.206 60.243 58.100 -0.105 0.000 1.125 220 Y CB -0.430 37.805 38.460 -0.374 0.000 0.975 220 Y HN 0.747 nan 8.280 nan 0.000 0.492 221 E N 0.254 120.475 120.200 0.034 0.000 2.086 221 E HA -0.260 4.096 4.350 0.009 0.000 0.200 221 E C 2.238 178.803 176.600 -0.058 0.000 1.012 221 E CA 1.553 57.931 56.400 -0.036 0.000 0.812 221 E CB -0.582 29.133 29.700 0.026 0.000 0.743 221 E HN 0.515 nan 8.360 nan 0.000 0.453 222 A N 0.413 123.225 122.820 -0.014 0.000 2.066 222 A HA -0.098 4.228 4.320 0.009 0.000 0.218 222 A C 1.862 179.428 177.584 -0.031 0.000 1.157 222 A CA 1.185 53.215 52.037 -0.012 0.000 0.670 222 A CB -0.240 18.771 19.000 0.018 0.000 0.804 222 A HN 0.172 nan 8.150 nan 0.000 0.453 223 N N 0.005 118.675 118.700 -0.050 0.000 2.290 223 N HA -0.078 4.668 4.740 0.009 0.000 0.179 223 N C 1.857 177.289 175.510 -0.129 0.000 1.016 223 N CA 1.662 54.677 53.050 -0.058 0.000 0.871 223 N CB -0.443 38.042 38.487 -0.004 0.000 0.987 223 N HN 0.437 nan 8.380 nan 0.000 0.431 224 V N -1.513 118.247 119.914 -0.257 0.000 2.358 224 V HA -0.137 3.988 4.120 0.009 0.000 0.246 224 V C 2.027 178.044 176.094 -0.129 0.000 1.047 224 V CA 1.848 63.994 62.300 -0.258 0.000 1.035 224 V CB -1.383 30.191 31.823 -0.415 0.000 0.658 224 V HN 0.093 nan 8.190 nan 0.000 0.452 225 T N 1.117 115.607 114.554 -0.107 0.000 2.635 225 T HA -0.138 4.217 4.350 0.009 0.000 0.267 225 T C 1.881 176.560 174.700 -0.035 0.000 1.040 225 T CA 2.206 64.272 62.100 -0.057 0.000 1.156 225 T CB -0.394 68.449 68.868 -0.042 0.000 0.863 225 T HN 0.299 nan 8.240 nan 0.000 0.430 226 L N 1.135 122.337 121.223 -0.036 0.000 1.921 226 L HA -0.095 4.250 4.340 0.009 0.000 0.219 226 L C 2.724 179.589 176.870 -0.008 0.000 1.081 226 L CA 1.834 56.660 54.840 -0.023 0.000 0.771 226 L CB -1.293 40.750 42.059 -0.028 0.000 0.888 226 L HN 0.172 nan 8.230 nan 0.000 0.433 227 V N -0.851 119.051 119.914 -0.020 0.000 2.453 227 V HA -0.256 3.870 4.120 0.009 0.000 0.252 227 V C 2.545 178.710 176.094 0.119 0.000 1.068 227 V CA 1.295 63.608 62.300 0.021 0.000 1.070 227 V CB -0.609 31.213 31.823 -0.001 0.000 0.664 227 V HN 0.282 nan 8.190 nan 0.000 0.461 228 V N -0.564 119.384 119.914 0.057 0.000 2.379 228 V HA -0.135 3.990 4.120 0.009 0.000 0.243 228 V C 2.535 178.658 176.094 0.048 0.000 1.035 228 V CA 1.967 64.304 62.300 0.063 0.000 1.035 228 V CB 0.018 31.850 31.823 0.015 0.000 0.673 228 V HN 0.558 nan 8.190 nan 0.000 0.457 229 S N 0.478 116.194 115.700 0.026 0.000 2.402 229 S HA -0.225 4.250 4.470 0.009 0.000 0.233 229 S C 2.082 176.700 174.600 0.030 0.000 1.030 229 S CA 2.083 60.293 58.200 0.016 0.000 1.003 229 S CB -0.419 62.784 63.200 0.004 0.000 0.813 229 S HN 0.883 nan 8.310 nan 0.000 0.477 230 T N 0.600 115.202 114.554 0.080 0.000 2.942 230 T HA 0.067 4.423 4.350 0.009 0.000 0.265 230 T C 1.734 176.437 174.700 0.005 0.000 1.062 230 T CA 0.731 62.907 62.100 0.126 0.000 1.139 230 T CB -0.520 68.484 68.868 0.226 0.000 0.883 230 T HN 0.221 nan 8.240 nan 0.000 0.468 231 L N 1.066 122.270 121.223 -0.032 0.000 2.043 231 L HA 0.052 4.398 4.340 0.009 0.000 0.212 231 L C 2.259 178.996 176.870 -0.221 0.000 1.075 231 L CA 1.348 55.944 54.840 -0.407 0.000 0.752 231 L CB -0.839 41.180 42.059 -0.067 0.000 0.891 231 L HN 0.322 nan 8.230 nan 0.000 0.432 232 I N -0.527 119.996 120.570 -0.078 0.000 2.090 232 I HA -0.339 3.837 4.170 0.009 0.000 0.236 232 I C 2.554 178.632 176.117 -0.067 0.000 1.064 232 I CA 1.420 62.690 61.300 -0.050 0.000 1.324 232 I CB -0.622 37.359 38.000 -0.030 0.000 1.044 232 I HN 0.382 nan 8.210 nan 0.000 0.399 233 A N -0.293 122.498 122.820 -0.048 0.000 2.042 233 A HA -0.344 3.981 4.320 0.009 0.000 0.222 233 A C 2.071 179.674 177.584 0.031 0.000 1.167 233 A CA 2.409 54.424 52.037 -0.036 0.000 0.649 233 A CB -1.104 17.926 19.000 0.051 0.000 0.809 233 A HN 0.645 nan 8.150 nan 0.000 0.457 234 H N -0.620 118.372 119.070 -0.131 0.000 2.372 234 H HA 0.088 4.649 4.556 0.009 0.000 0.301 234 H C 1.714 176.947 175.328 -0.158 0.000 1.065 234 H CA 1.596 57.542 56.048 -0.169 0.000 1.364 234 H CB -0.193 29.226 29.762 -0.571 0.000 1.406 234 H HN 0.421 nan 8.280 nan 0.000 0.521 235 I N 0.468 120.963 120.570 -0.125 0.000 2.264 235 I HA -0.288 3.887 4.170 0.009 0.000 0.248 235 I C 2.682 178.734 176.117 -0.108 0.000 1.111 235 I CA 1.006 62.277 61.300 -0.048 0.000 1.382 235 I CB -0.473 37.549 38.000 0.037 0.000 1.060 235 I HN 0.441 nan 8.210 nan 0.000 0.418 236 A N 1.099 123.818 122.820 -0.168 0.000 1.841 236 A HA -0.222 4.103 4.320 0.009 0.000 0.216 236 A C 2.155 179.551 177.584 -0.313 0.000 1.199 236 A CA 1.669 53.545 52.037 -0.269 0.000 0.621 236 A CB -1.235 17.528 19.000 -0.396 0.000 0.835 236 A HN 0.326 nan 8.150 nan 0.000 0.445 237 F N 0.056 119.892 119.950 -0.190 0.000 2.091 237 F HA -0.275 4.257 4.527 0.009 0.000 0.299 237 F C 2.320 177.977 175.800 -0.238 0.000 1.103 237 F CA 1.809 59.678 58.000 -0.218 0.000 1.228 237 F CB -0.694 38.155 39.000 -0.253 0.000 0.984 237 F HN 0.359 nan 8.300 nan 0.000 0.477 238 N N 0.851 119.448 118.700 -0.172 0.000 2.060 238 N HA -0.236 4.510 4.740 0.009 0.000 0.195 238 N C 1.682 177.172 175.510 -0.033 0.000 1.028 238 N CA 1.930 54.908 53.050 -0.121 0.000 0.861 238 N CB -0.345 38.111 38.487 -0.052 0.000 1.029 238 N HN 0.256 nan 8.380 nan 0.000 0.428 239 I N -0.480 120.060 120.570 -0.049 0.000 2.163 239 I HA -0.196 3.979 4.170 0.009 0.000 0.240 239 I C 2.059 178.144 176.117 -0.054 0.000 1.081 239 I CA 0.483 61.755 61.300 -0.046 0.000 1.353 239 I CB -0.301 37.665 38.000 -0.057 0.000 1.054 239 I HN 0.235 nan 8.210 nan 0.000 0.407 240 L N 0.274 121.454 121.223 -0.072 0.000 2.211 240 L HA -0.232 4.113 4.340 0.009 0.000 0.216 240 L C 2.087 178.942 176.870 -0.025 0.000 1.092 240 L CA 1.801 56.606 54.840 -0.059 0.000 0.767 240 L CB -0.334 41.684 42.059 -0.069 0.000 0.894 240 L HN 0.019 nan 8.230 nan 0.000 0.437 241 V N -1.037 118.873 119.914 -0.005 0.000 2.521 241 V HA -0.114 4.012 4.120 0.009 0.000 0.239 241 V C 2.281 178.354 176.094 -0.035 0.000 1.053 241 V CA 1.220 63.531 62.300 0.018 0.000 1.073 241 V CB -0.136 31.730 31.823 0.071 0.000 0.746 241 V HN 0.536 nan 8.190 nan 0.000 0.476 242 E N -0.344 119.832 120.200 -0.041 0.000 2.455 242 E HA -0.225 4.130 4.350 0.009 0.000 0.202 242 E C 1.899 178.443 176.600 -0.093 0.000 1.045 242 E CA 1.477 57.833 56.400 -0.073 0.000 0.872 242 E CB 0.090 29.767 29.700 -0.040 0.000 0.792 242 E HN 0.545 nan 8.360 nan 0.000 0.542 243 T N 0.302 114.811 114.554 -0.074 0.000 2.814 243 T HA 0.013 4.368 4.350 0.009 0.000 0.254 243 T C 1.238 175.891 174.700 -0.078 0.000 1.037 243 T CA 0.417 62.475 62.100 -0.069 0.000 1.143 243 T CB 0.016 68.852 68.868 -0.054 0.000 0.866 243 T HN 0.131 nan 8.240 nan 0.000 0.431 244 N N 1.678 120.335 118.700 -0.071 0.000 2.484 244 N HA 0.189 4.934 4.740 0.009 0.000 0.245 244 N C -1.098 174.325 175.510 -0.145 0.000 1.184 244 N CA 0.143 53.158 53.050 -0.057 0.000 0.884 244 N CB 0.160 38.652 38.487 0.008 0.000 1.182 244 N HN 0.189 nan 8.380 nan 0.000 0.493 245 L N 0.894 121.976 121.223 -0.235 0.000 2.526 245 L HA 0.448 4.793 4.340 0.009 0.000 0.263 245 L C -2.362 174.279 176.870 -0.383 0.000 0.943 245 L CA -1.776 52.793 54.840 -0.452 0.000 0.859 245 L CB 2.502 44.234 42.059 -0.544 0.000 1.313 245 L HN -0.070 nan 8.230 nan 0.000 0.406 246 P HA 0.173 nan 4.420 nan 0.000 0.274 246 P C -1.003 176.137 177.300 -0.266 0.000 1.256 246 P CA -0.498 62.428 63.100 -0.290 0.000 0.795 246 P CB 0.580 32.137 31.700 -0.237 0.000 1.038 247 K N 1.226 121.528 120.400 -0.164 0.000 2.278 247 K HA 0.116 4.441 4.320 0.009 0.000 0.237 247 K C 0.599 177.108 176.600 -0.153 0.000 1.229 247 K CA 0.167 56.367 56.287 -0.146 0.000 1.155 247 K CB -1.348 31.097 32.500 -0.091 0.000 1.590 247 K HN 0.543 nan 8.250 nan 0.000 0.290 248 T N -0.839 113.561 114.554 -0.257 0.000 2.937 248 T HA 0.118 4.473 4.350 0.009 0.000 0.316 248 T C -1.460 173.059 174.700 -0.302 0.000 1.079 248 T CA -0.918 60.959 62.100 -0.372 0.000 1.131 248 T CB 0.700 68.993 68.868 -0.958 0.000 1.000 248 T HN 0.170 nan 8.240 nan 0.000 0.549 249 P HA 0.206 nan 4.420 nan 0.000 0.261 249 P C -0.480 176.859 177.300 0.065 0.000 1.268 249 P CA -0.056 63.043 63.100 -0.001 0.000 0.833 249 P CB -0.257 31.503 31.700 0.099 0.000 1.231 250 Y N -2.184 118.137 120.300 0.036 0.000 2.772 250 Y HA 0.806 5.361 4.550 0.009 0.000 0.324 250 Y C -0.041 175.894 175.900 0.059 0.000 1.169 250 Y CA -2.304 55.818 58.100 0.037 0.000 1.198 250 Y CB 0.115 38.593 38.460 0.030 0.000 1.402 250 Y HN -0.356 nan 8.280 nan 0.000 0.577 251 M N 2.266 122.025 119.600 0.264 0.000 2.205 251 M HA 0.412 4.898 4.480 0.009 0.000 0.344 251 M C -0.669 175.868 176.300 0.395 0.000 1.085 251 M CA -0.404 55.029 55.300 0.223 0.000 1.001 251 M CB 1.316 34.066 32.600 0.251 0.000 1.626 251 M HN 0.867 nan 8.290 nan 0.000 0.442 252 T N 2.239 116.986 114.554 0.322 0.000 2.828 252 T HA 0.143 4.498 4.350 0.009 0.000 0.290 252 T C 0.654 175.780 174.700 0.710 0.000 1.019 252 T CA -0.316 62.082 62.100 0.496 0.000 1.031 252 T CB 0.432 69.504 68.868 0.340 0.000 1.001 252 T HN 0.690 nan 8.240 nan 0.000 0.531 253 Y N 1.951 122.684 120.300 0.722 0.000 2.133 253 Y HA -0.107 4.449 4.550 0.009 0.000 0.287 253 Y C 2.744 178.792 175.900 0.246 0.000 1.134 253 Y CA 2.343 60.744 58.100 0.502 0.000 1.133 253 Y CB -1.220 37.632 38.460 0.653 0.000 0.987 253 Y HN 0.827 nan 8.280 nan 0.000 0.502 254 T N -2.055 112.633 114.554 0.223 0.000 2.962 254 T HA -0.049 4.307 4.350 0.009 0.000 0.270 254 T C 2.144 176.901 174.700 0.096 0.000 1.088 254 T CA 0.938 63.077 62.100 0.066 0.000 1.127 254 T CB -1.127 67.894 68.868 0.255 0.000 0.883 254 T HN 0.449 nan 8.240 nan 0.000 0.493 255 G N 1.093 109.999 108.800 0.176 0.000 2.422 255 G HA2 0.152 4.118 3.960 0.009 0.000 0.218 255 G HA3 0.152 4.118 3.960 0.009 0.000 0.218 255 G C 1.681 176.687 174.900 0.176 0.000 1.140 255 G CA 0.609 45.807 45.100 0.163 0.000 0.775 255 G HN 0.671 nan 8.290 nan 0.000 0.545 256 A N 1.684 124.577 122.820 0.122 0.000 1.823 256 A HA 0.077 4.403 4.320 0.009 0.000 0.214 256 A C 2.393 180.025 177.584 0.080 0.000 1.225 256 A CA 1.377 53.471 52.037 0.095 0.000 0.604 256 A CB -0.683 18.279 19.000 -0.064 0.000 0.878 256 A HN 0.657 nan 8.150 nan 0.000 0.450 257 I N -1.542 118.946 120.570 -0.136 0.000 2.399 257 I HA -0.216 3.959 4.170 0.009 0.000 0.254 257 I C 2.106 178.252 176.117 0.049 0.000 1.146 257 I CA 2.110 63.336 61.300 -0.122 0.000 1.412 257 I CB -0.254 37.560 38.000 -0.310 0.000 1.076 257 I HN 0.359 nan 8.210 nan 0.000 0.432 258 I N 0.059 120.697 120.570 0.114 0.000 2.439 258 I HA -0.221 3.955 4.170 0.009 0.000 0.251 258 I C 2.208 178.560 176.117 0.391 0.000 1.139 258 I CA 1.187 62.616 61.300 0.215 0.000 1.438 258 I CB -0.096 37.993 38.000 0.149 0.000 1.085 258 I HN 0.331 nan 8.210 nan 0.000 0.427 259 F N 0.025 120.133 119.950 0.264 0.000 2.270 259 F HA -0.085 4.448 4.527 0.010 0.000 0.295 259 F C 2.244 178.241 175.800 0.329 0.000 1.087 259 F CA 1.085 59.306 58.000 0.368 0.000 1.365 259 F CB -0.138 38.993 39.000 0.219 0.000 1.056 259 F HN -0.066 nan 8.300 nan 0.000 0.506 260 M N 0.498 120.308 119.600 0.350 0.000 2.082 260 M HA -0.266 4.219 4.480 0.009 0.000 0.258 260 M C 2.166 178.616 176.300 0.249 0.000 1.071 260 M CA 1.994 57.457 55.300 0.271 0.000 1.103 260 M CB -0.586 32.132 32.600 0.198 0.000 1.307 260 M HN 0.190 nan 8.290 nan 0.000 0.409 261 I N -0.368 120.292 120.570 0.150 0.000 2.236 261 I HA -0.347 3.828 4.170 0.009 0.000 0.249 261 I C 2.228 178.382 176.117 0.061 0.000 1.102 261 I CA 1.771 63.090 61.300 0.031 0.000 1.365 261 I CB -1.510 36.392 38.000 -0.164 0.000 1.051 261 I HN 0.340 nan 8.210 nan 0.000 0.420 262 Y N 0.556 120.849 120.300 -0.012 0.000 2.256 262 Y HA -0.231 4.324 4.550 0.009 0.000 0.288 262 Y C 2.363 178.316 175.900 0.090 0.000 1.155 262 Y CA 1.242 59.314 58.100 -0.047 0.000 1.203 262 Y CB -0.375 37.948 38.460 -0.228 0.000 0.980 262 Y HN 0.084 nan 8.280 nan 0.000 0.530 263 L N -2.030 119.347 121.223 0.257 0.000 2.109 263 L HA -0.139 4.206 4.340 0.009 0.000 0.207 263 L C 1.953 179.029 176.870 0.345 0.000 1.086 263 L CA 1.421 56.416 54.840 0.258 0.000 0.760 263 L CB -1.346 40.823 42.059 0.183 0.000 0.910 263 L HN 0.095 nan 8.230 nan 0.000 0.437 264 F N -1.894 118.160 119.950 0.174 0.000 2.269 264 F HA -0.199 4.333 4.527 0.009 0.000 0.301 264 F C 2.176 178.087 175.800 0.185 0.000 1.082 264 F CA 0.905 59.002 58.000 0.162 0.000 1.360 264 F CB -0.882 38.229 39.000 0.186 0.000 1.041 264 F HN 0.075 nan 8.300 nan 0.000 0.512 265 Y N -2.436 118.047 120.300 0.306 0.000 2.395 265 Y HA -0.140 4.415 4.550 0.009 0.000 0.293 265 Y C 2.247 178.325 175.900 0.296 0.000 1.123 265 Y CA 0.749 58.982 58.100 0.222 0.000 1.227 265 Y CB -0.564 37.947 38.460 0.084 0.000 1.012 265 Y HN 0.011 nan 8.280 nan 0.000 0.552 266 F N 0.059 120.176 119.950 0.278 0.000 2.074 266 F HA -0.144 4.389 4.527 0.010 0.000 0.293 266 F C 2.449 178.363 175.800 0.189 0.000 1.116 266 F CA 1.501 59.617 58.000 0.193 0.000 1.212 266 F CB -0.883 38.197 39.000 0.132 0.000 0.998 266 F HN -0.112 nan 8.300 nan 0.000 0.471 267 V N -0.659 119.384 119.914 0.215 0.000 2.759 267 V HA -0.022 4.104 4.120 0.009 0.000 0.256 267 V C 2.201 178.531 176.094 0.393 0.000 1.080 267 V CA 1.366 63.756 62.300 0.150 0.000 1.101 267 V CB -1.741 30.115 31.823 0.056 0.000 0.698 267 V HN 0.338 nan 8.190 nan 0.000 0.477 268 A N 0.574 123.710 122.820 0.527 0.000 1.841 268 A HA -0.080 4.246 4.320 0.009 0.000 0.214 268 A C 2.392 180.116 177.584 0.233 0.000 1.195 268 A CA 2.109 54.445 52.037 0.497 0.000 0.611 268 A CB -1.052 18.169 19.000 0.368 0.000 0.835 268 A HN 0.432 nan 8.150 nan 0.000 0.443 269 V N 0.415 120.418 119.914 0.148 0.000 2.453 269 V HA -0.254 3.871 4.120 0.009 0.000 0.252 269 V C 2.423 178.520 176.094 0.005 0.000 1.068 269 V CA 1.757 64.092 62.300 0.059 0.000 1.070 269 V CB -0.577 31.278 31.823 0.053 0.000 0.664 269 V HN 0.506 nan 8.190 nan 0.000 0.461 270 I N -0.432 120.098 120.570 -0.066 0.000 2.202 270 I HA -0.148 4.028 4.170 0.009 0.000 0.242 270 I C 2.524 178.660 176.117 0.032 0.000 1.091 270 I CA 1.477 62.719 61.300 -0.096 0.000 1.368 270 I CB -1.075 36.821 38.000 -0.173 0.000 1.058 270 I HN 0.444 nan 8.210 nan 0.000 0.410 271 E N 1.273 121.534 120.200 0.103 0.000 2.000 271 E HA -0.206 4.150 4.350 0.009 0.000 0.199 271 E C 2.248 178.925 176.600 0.129 0.000 1.011 271 E CA 2.772 59.232 56.400 0.101 0.000 0.836 271 E CB -0.373 29.386 29.700 0.098 0.000 0.778 271 E HN 0.275 nan 8.360 nan 0.000 0.462 272 V N -0.011 120.011 119.914 0.180 0.000 2.311 272 V HA -0.329 3.797 4.120 0.009 0.000 0.256 272 V C 2.446 178.724 176.094 0.306 0.000 1.077 272 V CA 2.812 65.244 62.300 0.219 0.000 1.067 272 V CB -1.795 30.126 31.823 0.164 0.000 0.659 272 V HN 0.189 nan 8.190 nan 0.000 0.451 273 T N -0.226 114.493 114.554 0.275 0.000 2.737 273 T HA -0.110 4.246 4.350 0.009 0.000 0.265 273 T C 1.972 176.770 174.700 0.162 0.000 1.038 273 T CA 1.774 64.043 62.100 0.282 0.000 1.144 273 T CB -0.264 68.713 68.868 0.181 0.000 0.866 273 T HN 0.337 nan 8.240 nan 0.000 0.434 274 V N 1.566 121.552 119.914 0.120 0.000 2.295 274 V HA -0.121 4.005 4.120 0.009 0.000 0.246 274 V C 2.361 178.513 176.094 0.096 0.000 1.049 274 V CA 1.546 63.906 62.300 0.100 0.000 1.024 274 V CB -0.523 31.335 31.823 0.058 0.000 0.648 274 V HN 0.526 nan 8.190 nan 0.000 0.447 275 Q N -1.313 118.541 119.800 0.089 0.000 2.594 275 Q HA -0.226 4.119 4.340 0.009 0.000 0.215 275 Q C 1.282 177.350 176.000 0.113 0.000 0.962 275 Q CA 1.302 57.147 55.803 0.071 0.000 1.003 275 Q CB -0.133 28.646 28.738 0.068 0.000 1.000 275 Q HN 0.889 nan 8.270 nan 0.000 0.571 276 H N -2.150 116.898 119.070 -0.036 0.000 2.237 276 H HA 0.010 4.569 4.556 0.006 0.000 0.187 276 H C -0.077 175.202 175.328 -0.082 0.000 0.879 276 H CA -0.139 55.835 56.048 -0.124 0.000 0.932 276 H CB -0.042 29.502 29.762 -0.365 0.000 1.159 276 H HN 0.269 nan 8.280 nan 0.000 0.388 277 Y N 1.281 121.528 120.300 -0.087 0.000 2.550 277 Y HA 0.261 4.816 4.550 0.008 0.000 0.351 277 Y C 0.242 176.083 175.900 -0.098 0.000 1.160 277 Y CA 0.515 58.550 58.100 -0.108 0.000 1.337 277 Y CB -0.141 38.292 38.460 -0.045 0.000 1.196 277 Y HN 0.354 nan 8.280 nan 0.000 0.498 278 L N -0.020 121.113 121.223 -0.150 0.000 4.269 278 L HA 0.199 4.544 4.340 0.009 0.000 0.423 278 L C 0.441 177.229 176.870 -0.138 0.000 1.158 278 L CA 0.132 54.891 54.840 -0.136 0.000 1.472 278 L CB 0.098 42.133 42.059 -0.041 0.000 1.521 278 L HN 0.036 nan 8.230 nan 0.000 0.603 279 K N -1.056 119.230 120.400 -0.191 0.000 2.558 279 K HA 0.190 4.516 4.320 0.009 0.000 0.215 279 K C 1.174 177.629 176.600 -0.241 0.000 1.298 279 K CA 0.995 57.177 56.287 -0.175 0.000 1.008 279 K CB 1.028 33.456 32.500 -0.119 0.000 1.073 279 K HN 0.222 nan 8.250 nan 0.000 0.606 280 V N -1.344 118.368 119.914 -0.336 0.000 3.125 280 V HA 0.230 4.356 4.120 0.009 0.000 0.249 280 V C 0.353 176.284 176.094 -0.272 0.000 1.113 280 V CA -0.007 62.103 62.300 -0.316 0.000 1.106 280 V CB 0.115 31.707 31.823 -0.385 0.000 0.768 280 V HN -0.008 nan 8.190 nan 0.000 0.468 281 E N 2.029 122.033 120.200 -0.328 0.000 2.257 281 E HA 0.261 4.617 4.350 0.009 0.000 0.278 281 E C 0.321 176.805 176.600 -0.193 0.000 1.049 281 E CA 0.122 56.351 56.400 -0.285 0.000 0.876 281 E CB 1.414 30.904 29.700 -0.351 0.000 1.035 281 E HN 0.395 nan 8.360 nan 0.000 0.419 282 S N 2.982 118.594 115.700 -0.147 0.000 3.188 282 S HA -0.084 4.391 4.470 0.009 0.000 0.257 282 S C 0.842 175.384 174.600 -0.097 0.000 1.163 282 S CA 0.351 58.485 58.200 -0.110 0.000 1.259 282 S CB -0.382 62.766 63.200 -0.087 0.000 0.995 282 S HN 0.378 nan 8.310 nan 0.000 0.474 283 Q N 0.960 120.695 119.800 -0.109 0.000 2.465 283 Q HA 0.187 4.533 4.340 0.009 0.000 0.361 283 Q C -2.043 173.908 176.000 -0.081 0.000 0.957 283 Q CA -1.947 53.803 55.803 -0.089 0.000 1.065 283 Q CB 0.263 28.946 28.738 -0.091 0.000 1.274 283 Q HN 0.234 nan 8.270 nan 0.000 0.421 284 P HA -0.103 nan 4.420 nan 0.000 0.228 284 P C 0.847 178.112 177.300 -0.059 0.000 1.151 284 P CA 0.988 64.049 63.100 -0.066 0.000 0.770 284 P CB 0.154 31.819 31.700 -0.059 0.000 0.786 285 A N 0.214 123.000 122.820 -0.057 0.000 1.869 285 A HA -0.294 4.032 4.320 0.009 0.000 0.218 285 A C 2.405 179.955 177.584 -0.057 0.000 1.203 285 A CA 2.322 54.328 52.037 -0.052 0.000 0.638 285 A CB -1.075 17.896 19.000 -0.049 0.000 0.831 285 A HN 0.062 nan 8.150 nan 0.000 0.450 286 R N -0.817 119.648 120.500 -0.058 0.000 2.062 286 R HA 0.184 4.529 4.340 0.009 0.000 0.226 286 R C 2.326 178.586 176.300 -0.066 0.000 1.125 286 R CA 1.460 57.524 56.100 -0.059 0.000 0.966 286 R CB -0.844 29.424 30.300 -0.052 0.000 0.861 286 R HN 0.462 nan 8.270 nan 0.000 0.433 287 A N 0.779 123.561 122.820 -0.063 0.000 1.885 287 A HA -0.247 4.078 4.320 0.009 0.000 0.215 287 A C 2.268 179.804 177.584 -0.081 0.000 1.255 287 A CA 2.470 54.470 52.037 -0.062 0.000 0.692 287 A CB -1.636 17.333 19.000 -0.052 0.000 0.842 287 A HN 0.471 nan 8.150 nan 0.000 0.465 288 A N -1.429 121.346 122.820 -0.076 0.000 2.204 288 A HA -0.105 4.221 4.320 0.009 0.000 0.220 288 A C 2.310 179.823 177.584 -0.119 0.000 1.165 288 A CA 2.339 54.319 52.037 -0.094 0.000 0.671 288 A CB -0.829 18.127 19.000 -0.074 0.000 0.792 288 A HN 0.650 nan 8.150 nan 0.000 0.473 289 S N -0.654 114.982 115.700 -0.107 0.000 2.348 289 S HA -0.035 4.440 4.470 0.009 0.000 0.219 289 S C 1.882 176.394 174.600 -0.147 0.000 1.033 289 S CA 0.927 59.059 58.200 -0.113 0.000 0.974 289 S CB -0.382 62.766 63.200 -0.087 0.000 0.868 289 S HN 0.515 nan 8.310 nan 0.000 0.459 290 I N 1.390 121.875 120.570 -0.142 0.000 2.039 290 I HA -0.237 3.938 4.170 0.009 0.000 0.233 290 I C 2.494 178.440 176.117 -0.285 0.000 1.040 290 I CA 1.864 63.058 61.300 -0.177 0.000 1.308 290 I CB -1.497 36.422 38.000 -0.134 0.000 1.035 290 I HN 0.334 nan 8.210 nan 0.000 0.392 291 T N 0.576 114.959 114.554 -0.286 0.000 2.668 291 T HA -0.311 4.045 4.350 0.009 0.000 0.265 291 T C 2.038 176.429 174.700 -0.514 0.000 1.041 291 T CA 1.711 63.574 62.100 -0.395 0.000 1.160 291 T CB -0.417 68.310 68.868 -0.234 0.000 0.857 291 T HN 0.199 nan 8.240 nan 0.000 0.455 292 R N 0.911 121.179 120.500 -0.386 0.000 2.092 292 R HA 0.144 4.490 4.340 0.009 0.000 0.231 292 R C 2.604 178.670 176.300 -0.390 0.000 1.119 292 R CA 1.532 57.395 56.100 -0.394 0.000 0.970 292 R CB -1.003 29.143 30.300 -0.257 0.000 0.864 292 R HN 0.502 nan 8.270 nan 0.000 0.440 293 A N -0.071 122.547 122.820 -0.336 0.000 1.854 293 A HA -0.094 4.231 4.320 0.009 0.000 0.214 293 A C 2.288 179.660 177.584 -0.353 0.000 1.192 293 A CA 1.644 53.516 52.037 -0.275 0.000 0.611 293 A CB -0.710 18.169 19.000 -0.202 0.000 0.832 293 A HN 0.337 nan 8.150 nan 0.000 0.442 294 S N 0.112 115.488 115.700 -0.540 0.000 2.407 294 S HA -0.336 4.140 4.470 0.009 0.000 0.244 294 S C 1.914 176.068 174.600 -0.743 0.000 1.077 294 S CA 2.074 59.741 58.200 -0.888 0.000 1.159 294 S CB -0.556 61.503 63.200 -1.902 0.000 1.045 294 S HN 0.640 nan 8.310 nan 0.000 0.438 295 R N 0.040 120.086 120.500 -0.756 0.000 2.244 295 R HA -0.111 4.235 4.340 0.009 0.000 0.252 295 R C 1.595 177.798 176.300 -0.161 0.000 1.177 295 R CA 1.176 56.981 56.100 -0.490 0.000 1.004 295 R CB -0.334 29.443 30.300 -0.872 0.000 0.873 295 R HN 0.398 nan 8.270 nan 0.000 0.469 296 I N -1.211 119.249 120.570 -0.184 0.000 3.194 296 I HA 0.074 4.249 4.170 0.009 0.000 0.271 296 I C 2.303 178.391 176.117 -0.049 0.000 1.150 296 I CA 0.604 61.858 61.300 -0.077 0.000 1.440 296 I CB -1.149 36.809 38.000 -0.070 0.000 1.276 296 I HN 0.030 nan 8.210 nan 0.000 0.457 297 A N 1.294 124.079 122.820 -0.058 0.000 1.851 297 A HA -0.208 4.117 4.320 0.009 0.000 0.216 297 A C 2.271 179.899 177.584 0.074 0.000 1.195 297 A CA 1.528 53.572 52.037 0.011 0.000 0.622 297 A CB -1.178 17.831 19.000 0.017 0.000 0.831 297 A HN 0.266 nan 8.150 nan 0.000 0.444 298 F N 0.229 120.036 119.950 -0.238 0.000 2.015 298 F HA -0.182 4.351 4.527 0.011 0.000 0.297 298 F C -0.038 175.639 175.800 -0.205 0.000 1.141 298 F CA 2.186 60.019 58.000 -0.278 0.000 1.192 298 F CB -1.441 37.232 39.000 -0.545 0.000 0.957 298 F HN 0.173 nan 8.300 nan 0.000 0.491 299 P HA -0.170 nan 4.420 nan 0.000 0.216 299 P C 1.765 179.185 177.300 0.200 0.000 1.153 299 P CA 1.535 64.656 63.100 0.035 0.000 0.858 299 P CB -0.078 31.611 31.700 -0.019 0.000 0.789 300 V N -0.618 119.370 119.914 0.123 0.000 2.270 300 V HA -0.191 3.935 4.120 0.009 0.000 0.245 300 V C 2.468 178.661 176.094 0.166 0.000 1.043 300 V CA 1.718 64.091 62.300 0.122 0.000 1.014 300 V CB -1.227 30.632 31.823 0.060 0.000 0.645 300 V HN -0.062 nan 8.190 nan 0.000 0.447 301 V N -0.346 119.669 119.914 0.168 0.000 2.324 301 V HA -0.321 3.804 4.120 0.009 0.000 0.250 301 V C 2.140 178.471 176.094 0.395 0.000 1.060 301 V CA 2.550 64.971 62.300 0.201 0.000 1.042 301 V CB -0.874 30.999 31.823 0.084 0.000 0.650 301 V HN 0.518 nan 8.190 nan 0.000 0.450 302 F N 0.412 120.618 119.950 0.426 0.000 2.000 302 F HA -0.250 4.283 4.527 0.010 0.000 0.296 302 F C 2.243 178.138 175.800 0.159 0.000 1.159 302 F CA 2.150 60.331 58.000 0.302 0.000 1.183 302 F CB -0.691 38.479 39.000 0.283 0.000 0.959 302 F HN 0.050 nan 8.300 nan 0.000 0.490 303 L N -0.470 120.912 121.223 0.266 0.000 2.197 303 L HA -0.242 4.104 4.340 0.009 0.000 0.215 303 L C 2.089 178.969 176.870 0.017 0.000 1.095 303 L CA 1.113 56.009 54.840 0.093 0.000 0.764 303 L CB -0.386 41.770 42.059 0.163 0.000 0.897 303 L HN 0.369 nan 8.230 nan 0.000 0.436 304 L N -0.747 120.512 121.223 0.060 0.000 2.034 304 L HA -0.012 4.333 4.340 0.009 0.000 0.203 304 L C 2.651 179.530 176.870 0.015 0.000 1.074 304 L CA 1.801 56.665 54.840 0.039 0.000 0.748 304 L CB -0.713 41.384 42.059 0.062 0.000 0.905 304 L HN 0.220 nan 8.230 nan 0.000 0.439 305 A N -0.505 122.336 122.820 0.034 0.000 1.948 305 A HA -0.295 4.031 4.320 0.009 0.000 0.220 305 A C 2.069 179.608 177.584 -0.075 0.000 1.177 305 A CA 2.364 54.414 52.037 0.021 0.000 0.636 305 A CB -0.983 18.081 19.000 0.106 0.000 0.815 305 A HN 0.593 nan 8.150 nan 0.000 0.449 306 N N -0.305 118.267 118.700 -0.213 0.000 2.106 306 N HA -0.059 4.686 4.740 0.009 0.000 0.188 306 N C 1.539 177.005 175.510 -0.075 0.000 1.029 306 N CA 1.549 54.462 53.050 -0.228 0.000 0.848 306 N CB -0.339 37.922 38.487 -0.376 0.000 1.007 306 N HN 0.550 nan 8.380 nan 0.000 0.423 307 I N 0.556 121.100 120.570 -0.044 0.000 2.127 307 I HA -0.260 3.916 4.170 0.009 0.000 0.241 307 I C 1.620 177.786 176.117 0.082 0.000 1.075 307 I CA 0.707 62.013 61.300 0.011 0.000 1.334 307 I CB -0.267 37.729 38.000 -0.006 0.000 1.040 307 I HN 0.145 nan 8.210 nan 0.000 0.405 308 I N 0.074 120.685 120.570 0.068 0.000 2.118 308 I HA -0.310 3.866 4.170 0.009 0.000 0.241 308 I C 2.552 178.787 176.117 0.196 0.000 1.070 308 I CA 1.727 63.105 61.300 0.131 0.000 1.327 308 I CB -1.383 36.672 38.000 0.093 0.000 1.034 308 I HN 0.232 nan 8.210 nan 0.000 0.405 309 L N 1.088 122.378 121.223 0.110 0.000 1.961 309 L HA -0.148 4.197 4.340 0.009 0.000 0.210 309 L C 2.724 179.690 176.870 0.160 0.000 1.072 309 L CA 2.354 57.245 54.840 0.085 0.000 0.749 309 L CB -1.265 40.767 42.059 -0.045 0.000 0.889 309 L HN 0.268 nan 8.230 nan 0.000 0.432 310 A N -0.800 122.119 122.820 0.165 0.000 1.894 310 A HA -0.382 3.944 4.320 0.009 0.000 0.220 310 A C 2.337 180.058 177.584 0.228 0.000 1.237 310 A CA 2.548 54.678 52.037 0.153 0.000 0.660 310 A CB -1.516 17.476 19.000 -0.014 0.000 0.835 310 A HN 0.544 nan 8.150 nan 0.000 0.461 311 F N 0.011 120.026 119.950 0.108 0.000 2.120 311 F HA -0.183 4.349 4.527 0.009 0.000 0.300 311 F C 1.788 177.747 175.800 0.264 0.000 1.095 311 F CA 1.926 60.014 58.000 0.146 0.000 1.249 311 F CB -0.396 38.659 39.000 0.091 0.000 0.995 311 F HN 0.197 nan 8.300 nan 0.000 0.480 312 L N -0.860 120.501 121.223 0.231 0.000 2.353 312 L HA -0.151 4.194 4.340 0.009 0.000 0.220 312 L C 1.500 178.625 176.870 0.425 0.000 1.133 312 L CA 1.639 56.617 54.840 0.230 0.000 0.798 312 L CB -1.044 41.238 42.059 0.372 0.000 0.922 312 L HN 0.157 nan 8.230 nan 0.000 0.445 313 F N -2.684 117.363 119.950 0.162 0.000 2.479 313 F HA 0.121 4.654 4.527 0.010 0.000 0.280 313 F C 1.924 177.725 175.800 0.002 0.000 0.982 313 F CA 0.616 58.709 58.000 0.155 0.000 1.276 313 F CB -0.728 38.463 39.000 0.319 0.000 1.137 313 F HN -0.098 nan 8.300 nan 0.000 0.660 314 F N -0.032 119.940 119.950 0.037 0.000 2.188 314 F HA 0.217 4.750 4.527 0.009 0.000 0.289 314 F C 2.607 178.343 175.800 -0.107 0.000 1.082 314 F CA 0.986 58.939 58.000 -0.079 0.000 1.282 314 F CB -1.536 37.377 39.000 -0.146 0.000 1.060 314 F HN -0.056 nan 8.300 nan 0.000 0.493 315 G N -1.166 107.680 108.800 0.077 0.000 2.708 315 G HA2 -0.066 3.900 3.960 0.009 0.000 0.210 315 G HA3 -0.066 3.900 3.960 0.009 0.000 0.210 315 G C -0.008 174.752 174.900 -0.234 0.000 1.141 315 G CA 0.463 45.522 45.100 -0.068 0.000 0.788 315 G HN 0.227 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.727 119.950 -0.372 0.000 2.286 316 F HA 0.000 4.532 4.527 0.009 0.000 0.279 316 F CA 0.000 57.820 58.000 -0.300 0.000 1.383 316 F CB 0.000 38.771 39.000 -0.381 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574