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 2xq7_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 0.000 177.172 177.300 -0.213 0.000 1.155 7 P CA 0.000 63.126 63.100 0.044 0.000 0.800 7 P CB 0.000 31.744 31.700 0.074 0.000 0.726 8 P HA 0.264 nan 4.420 nan 0.000 0.274 8 P C -2.496 174.303 177.300 -0.835 0.000 1.246 8 P CA -1.471 60.829 63.100 -1.333 0.000 0.795 8 P CB -0.287 30.922 31.700 -0.818 0.000 1.006 9 P HA 0.289 nan 4.420 nan 0.000 0.283 9 P C 0.054 177.193 177.300 -0.268 0.000 1.412 9 P CA -0.290 62.564 63.100 -0.411 0.000 0.912 9 P CB -0.054 31.475 31.700 -0.285 0.000 1.132 10 I N 2.451 122.912 120.570 -0.183 0.000 2.741 10 I HA 0.276 4.452 4.170 0.010 0.000 0.288 10 I C 0.868 176.936 176.117 -0.082 0.000 1.192 10 I CA 0.589 61.816 61.300 -0.122 0.000 1.426 10 I CB -0.148 37.801 38.000 -0.085 0.000 1.367 10 I HN 0.396 nan 8.210 nan 0.000 0.563 11 A N 4.810 127.588 122.820 -0.070 0.000 2.599 11 A HA 0.438 4.764 4.320 0.010 0.000 0.290 11 A C -0.121 177.441 177.584 -0.035 0.000 1.101 11 A CA -0.735 51.276 52.037 -0.044 0.000 0.674 11 A CB 1.157 20.133 19.000 -0.040 0.000 1.277 11 A HN 0.663 nan 8.150 nan 0.000 0.419 12 D N 0.183 120.570 120.400 -0.021 0.000 2.289 12 D HA 0.139 4.785 4.640 0.010 0.000 0.207 12 D C 0.288 176.578 176.300 -0.016 0.000 0.966 12 D CA 1.121 55.110 54.000 -0.017 0.000 0.868 12 D CB 0.488 41.281 40.800 -0.011 0.000 0.943 12 D HN 0.460 nan 8.370 nan 0.000 0.514 13 E N -0.740 119.452 120.200 -0.013 0.000 2.421 13 E HA 0.385 4.741 4.350 0.010 0.000 0.265 13 E C -2.599 173.997 176.600 -0.006 0.000 0.990 13 E CA -1.936 54.459 56.400 -0.009 0.000 0.874 13 E CB 0.180 29.879 29.700 -0.002 0.000 1.646 13 E HN -0.251 nan 8.360 nan 0.000 0.451 14 P HA 0.036 nan 4.420 nan 0.000 0.258 14 P C -0.353 176.960 177.300 0.022 0.000 1.187 14 P CA -0.116 62.988 63.100 0.007 0.000 0.767 14 P CB -0.045 31.660 31.700 0.009 0.000 0.770 15 L N 4.858 126.095 121.223 0.023 0.000 2.418 15 L HA 0.178 4.524 4.340 0.010 0.000 0.274 15 L C -0.034 176.883 176.870 0.079 0.000 1.135 15 L CA 0.919 55.793 54.840 0.056 0.000 0.870 15 L CB -0.158 41.925 42.059 0.041 0.000 1.154 15 L HN 0.223 nan 8.230 nan 0.000 0.462 16 T N 5.255 119.872 114.554 0.105 0.000 2.767 16 T HA 0.512 4.867 4.350 0.010 0.000 0.288 16 T C -0.514 174.286 174.700 0.166 0.000 0.963 16 T CA -0.318 61.847 62.100 0.108 0.000 1.019 16 T CB 0.858 69.780 68.868 0.090 0.000 0.923 16 T HN 0.411 nan 8.240 nan 0.000 0.468 17 V N 5.782 125.783 119.914 0.146 0.000 2.378 17 V HA 0.341 4.467 4.120 0.010 0.000 0.288 17 V C 0.179 176.379 176.094 0.176 0.000 1.016 17 V CA -1.162 61.253 62.300 0.192 0.000 0.840 17 V CB 1.270 33.152 31.823 0.098 0.000 0.994 17 V HN 0.782 nan 8.190 nan 0.000 0.431 18 N N 3.675 122.499 118.700 0.206 0.000 2.430 18 N HA 0.306 5.052 4.740 0.010 0.000 0.265 18 N C 0.271 175.900 175.510 0.199 0.000 1.100 18 N CA -0.051 53.104 53.050 0.174 0.000 0.961 18 N CB 1.855 40.431 38.487 0.149 0.000 1.075 18 N HN 0.804 nan 8.380 nan 0.000 0.478 19 T N -1.108 113.566 114.554 0.201 0.000 2.936 19 T HA 0.826 5.182 4.350 0.010 0.000 0.282 19 T C 0.457 175.324 174.700 0.278 0.000 1.003 19 T CA -1.025 61.224 62.100 0.248 0.000 1.005 19 T CB 2.135 71.180 68.868 0.296 0.000 1.097 19 T HN 0.456 nan 8.240 nan 0.000 0.532 20 G N 0.525 109.503 108.800 0.298 0.000 2.289 20 G HA2 0.481 4.447 3.960 0.010 0.000 0.315 20 G HA3 0.481 4.447 3.960 0.010 0.000 0.315 20 G C -1.202 173.860 174.900 0.270 0.000 1.587 20 G CA -0.933 44.352 45.100 0.309 0.000 0.949 20 G HN 0.849 nan 8.290 nan 0.000 0.626 21 I N 1.267 121.972 120.570 0.225 0.000 2.498 21 I HA 0.487 4.663 4.170 0.010 0.000 0.301 21 I C -0.866 175.546 176.117 0.492 0.000 0.984 21 I CA -1.132 60.345 61.300 0.295 0.000 1.204 21 I CB 2.242 40.301 38.000 0.099 0.000 1.362 21 I HN 0.571 nan 8.210 nan 0.000 0.471 22 Y N 6.149 126.657 120.300 0.346 0.000 2.535 22 Y HA 0.450 5.006 4.550 0.010 0.000 0.341 22 Y C -0.654 175.302 175.900 0.093 0.000 1.041 22 Y CA -0.738 57.525 58.100 0.272 0.000 1.307 22 Y CB 0.760 39.395 38.460 0.293 0.000 1.095 22 Y HN 0.381 nan 8.280 nan 0.000 0.534 23 L N 6.448 127.589 121.223 -0.136 0.000 2.559 23 L HA -0.002 4.344 4.340 0.010 0.000 0.282 23 L C 0.627 177.355 176.870 -0.237 0.000 1.232 23 L CA 0.860 55.551 54.840 -0.249 0.000 0.885 23 L CB 0.523 42.341 42.059 -0.402 0.000 1.131 23 L HN 0.756 nan 8.230 nan 0.000 0.498 24 I N -0.183 120.289 120.570 -0.163 0.000 3.971 24 I HA 0.168 4.344 4.170 0.010 0.000 0.303 24 I C 0.290 176.362 176.117 -0.076 0.000 1.233 24 I CA 0.386 61.621 61.300 -0.108 0.000 1.346 24 I CB 0.395 38.281 38.000 -0.191 0.000 1.273 24 I HN 0.509 nan 8.210 nan 0.000 0.448 25 E N 0.728 120.894 120.200 -0.056 0.000 2.260 25 E HA 0.379 4.735 4.350 0.010 0.000 0.266 25 E C -1.658 175.014 176.600 0.119 0.000 0.887 25 E CA -0.310 56.131 56.400 0.068 0.000 0.777 25 E CB 2.536 32.303 29.700 0.112 0.000 1.205 25 E HN 0.029 nan 8.360 nan 0.000 0.414 26 C N 3.174 122.557 119.300 0.138 0.000 2.397 26 C HA 0.871 5.337 4.460 0.010 0.000 0.343 26 C C -0.735 174.412 174.990 0.261 0.000 1.188 26 C CA -0.427 58.644 59.018 0.088 0.000 1.992 26 C CB -0.274 27.469 27.740 0.006 0.000 2.358 26 C HN 0.793 nan 8.230 nan 0.000 0.518 27 Y N -1.702 118.614 120.300 0.027 0.000 2.810 27 Y HA 0.465 5.020 4.550 0.010 0.000 0.355 27 Y C 0.019 175.927 175.900 0.014 0.000 1.211 27 Y CA -0.761 57.331 58.100 -0.013 0.000 1.112 27 Y CB -0.096 38.343 38.460 -0.035 0.000 1.383 27 Y HN 0.549 nan 8.280 nan 0.000 0.458 28 S N 0.793 116.593 115.700 0.166 0.000 3.524 28 S HA -0.225 4.251 4.470 0.010 0.000 0.377 28 S C -0.403 174.236 174.600 0.064 0.000 0.949 28 S CA 0.788 59.055 58.200 0.111 0.000 1.264 28 S CB -1.102 62.192 63.200 0.156 0.000 0.918 28 S HN 0.746 nan 8.310 nan 0.000 0.517 29 L N 2.228 123.489 121.223 0.063 0.000 2.485 29 L HA 0.139 4.485 4.340 0.010 0.000 0.279 29 L C 0.408 177.353 176.870 0.126 0.000 1.124 29 L CA 0.133 55.004 54.840 0.050 0.000 0.888 29 L CB 0.302 42.270 42.059 -0.151 0.000 1.217 29 L HN 0.251 nan 8.230 nan 0.000 0.464 30 D N 3.717 124.193 120.400 0.126 0.000 2.428 30 D HA 0.033 4.679 4.640 0.010 0.000 0.221 30 D C 0.452 176.865 176.300 0.188 0.000 1.123 30 D CA -0.252 53.833 54.000 0.141 0.000 0.869 30 D CB 1.210 42.071 40.800 0.102 0.000 1.032 30 D HN 0.628 nan 8.370 nan 0.000 0.506 31 D N 2.357 122.910 120.400 0.255 0.000 2.092 31 D HA -0.182 4.464 4.640 0.010 0.000 0.193 31 D C 1.939 178.398 176.300 0.266 0.000 0.994 31 D CA 1.132 55.352 54.000 0.367 0.000 0.828 31 D CB 0.443 41.493 40.800 0.417 0.000 0.963 31 D HN 0.273 nan 8.370 nan 0.000 0.450 32 K N 0.292 120.771 120.400 0.132 0.000 2.020 32 K HA -0.140 4.186 4.320 0.010 0.000 0.212 32 K C 2.064 178.720 176.600 0.093 0.000 1.050 32 K CA 1.350 57.673 56.287 0.060 0.000 0.929 32 K CB -0.473 32.043 32.500 0.026 0.000 0.714 32 K HN 0.157 nan 8.250 nan 0.000 0.443 33 A N 0.542 123.424 122.820 0.103 0.000 2.016 33 A HA -0.081 4.245 4.320 0.010 0.000 0.217 33 A C 0.239 177.894 177.584 0.119 0.000 1.162 33 A CA 0.787 52.879 52.037 0.092 0.000 0.662 33 A CB 0.014 19.058 19.000 0.073 0.000 0.812 33 A HN 0.460 nan 8.150 nan 0.000 0.450 34 E N -0.200 120.097 120.200 0.162 0.000 2.468 34 E HA -0.140 4.216 4.350 0.010 0.000 0.264 34 E C -0.015 176.665 176.600 0.133 0.000 1.069 34 E CA 0.785 57.285 56.400 0.167 0.000 0.768 34 E CB -2.572 27.229 29.700 0.169 0.000 1.332 34 E HN 0.846 nan 8.360 nan 0.000 0.398 35 T N -2.057 112.577 114.554 0.132 0.000 2.865 35 T HA 0.842 5.198 4.350 0.010 0.000 0.294 35 T C -0.531 174.291 174.700 0.203 0.000 1.119 35 T CA -0.781 61.398 62.100 0.133 0.000 1.007 35 T CB 2.390 71.287 68.868 0.049 0.000 1.225 35 T HN 0.348 nan 8.240 nan 0.000 0.515 36 F N -1.563 118.318 119.950 -0.115 0.000 2.668 36 F HA 0.803 5.336 4.527 0.010 0.000 0.309 36 F C -1.662 173.997 175.800 -0.235 0.000 1.117 36 F CA -1.372 56.518 58.000 -0.184 0.000 0.951 36 F CB 1.476 40.332 39.000 -0.240 0.000 1.323 36 F HN 0.673 nan 8.300 nan 0.000 0.451 37 K N 2.374 122.490 120.400 -0.474 0.000 2.274 37 K HA 0.679 5.005 4.320 0.010 0.000 0.262 37 K C -1.393 174.690 176.600 -0.860 0.000 0.961 37 K CA -1.028 54.805 56.287 -0.756 0.000 0.833 37 K CB 2.449 34.432 32.500 -0.861 0.000 1.102 37 K HN 0.651 nan 8.250 nan 0.000 0.436 38 V N 2.428 121.991 119.914 -0.585 0.000 2.919 38 V HA 0.508 4.634 4.120 0.010 0.000 0.316 38 V C -1.489 174.446 176.094 -0.266 0.000 1.077 38 V CA -0.657 61.434 62.300 -0.347 0.000 0.977 38 V CB 2.014 33.712 31.823 -0.209 0.000 1.039 38 V HN 0.896 nan 8.190 nan 0.000 0.441 39 N N 3.491 122.040 118.700 -0.251 0.000 2.581 39 N HA 0.770 5.516 4.740 0.010 0.000 0.279 39 N C -0.956 174.284 175.510 -0.450 0.000 1.124 39 N CA 0.383 53.235 53.050 -0.329 0.000 0.833 39 N CB 1.710 40.160 38.487 -0.062 0.000 1.338 39 N HN 1.075 nan 8.380 nan 0.000 0.533 40 A N 1.740 124.057 122.820 -0.838 0.000 2.524 40 A HA 0.743 5.069 4.320 0.010 0.000 0.286 40 A C -1.443 176.004 177.584 -0.228 0.000 1.203 40 A CA -0.515 51.232 52.037 -0.483 0.000 0.736 40 A CB 0.652 19.513 19.000 -0.232 0.000 1.322 40 A HN 0.388 nan 8.150 nan 0.000 0.424 41 F N -0.122 119.888 119.950 0.101 0.000 2.375 41 F HA 0.583 5.116 4.527 0.010 0.000 0.333 41 F C 0.042 176.053 175.800 0.351 0.000 1.104 41 F CA -0.891 57.218 58.000 0.183 0.000 1.149 41 F CB 1.538 40.624 39.000 0.143 0.000 1.190 41 F HN 0.329 nan 8.300 nan 0.000 0.533 42 L N 2.326 123.877 121.223 0.547 0.000 2.333 42 L HA 0.502 4.848 4.340 0.010 0.000 0.280 42 L C -0.603 176.430 176.870 0.271 0.000 1.004 42 L CA -0.131 54.960 54.840 0.418 0.000 0.820 42 L CB 1.591 43.880 42.059 0.384 0.000 1.247 42 L HN 0.423 nan 8.230 nan 0.000 0.416 43 S N 5.881 121.735 115.700 0.255 0.000 2.474 43 S HA 0.699 5.175 4.470 0.010 0.000 0.321 43 S C -0.449 174.312 174.600 0.270 0.000 1.080 43 S CA -0.472 57.854 58.200 0.209 0.000 1.106 43 S CB 0.594 63.895 63.200 0.168 0.000 0.984 43 S HN 0.515 nan 8.310 nan 0.000 0.464 44 L N 2.418 123.857 121.223 0.359 0.000 2.313 44 L HA 0.844 5.190 4.340 0.010 0.000 0.268 44 L C -0.002 177.104 176.870 0.394 0.000 1.010 44 L CA -0.650 54.423 54.840 0.389 0.000 0.814 44 L CB 1.957 44.265 42.059 0.416 0.000 1.304 44 L HN 0.699 nan 8.230 nan 0.000 0.441 45 S N 1.004 116.972 115.700 0.446 0.000 2.561 45 S HA 0.440 4.916 4.470 0.010 0.000 0.292 45 S C -1.651 173.195 174.600 0.409 0.000 1.107 45 S CA -0.856 57.520 58.200 0.293 0.000 0.969 45 S CB 0.361 63.646 63.200 0.142 0.000 1.150 45 S HN 0.677 nan 8.310 nan 0.000 0.451 46 W N 2.906 124.265 121.300 0.099 0.000 3.032 46 W HA 0.797 5.462 4.660 0.010 0.000 0.341 46 W C -1.159 175.418 176.519 0.097 0.000 1.202 46 W CA -1.121 56.286 57.345 0.103 0.000 1.132 46 W CB 0.792 30.339 29.460 0.144 0.000 1.465 46 W HN 0.782 nan 8.180 nan 0.000 0.576 47 K N 1.597 122.120 120.400 0.205 0.000 2.213 47 K HA 0.348 4.674 4.320 0.010 0.000 0.270 47 K C -1.240 175.470 176.600 0.184 0.000 1.002 47 K CA -0.449 55.882 56.287 0.073 0.000 0.868 47 K CB 1.711 34.247 32.500 0.060 0.000 1.093 47 K HN 0.467 nan 8.250 nan 0.000 0.454 48 D N 4.423 124.882 120.400 0.099 0.000 2.441 48 D HA 0.148 4.794 4.640 0.010 0.000 0.287 48 D C 0.774 177.119 176.300 0.075 0.000 1.198 48 D CA -0.690 53.406 54.000 0.161 0.000 0.894 48 D CB 0.667 41.640 40.800 0.289 0.000 1.070 48 D HN 0.732 nan 8.370 nan 0.000 0.499 49 R N 1.510 122.040 120.500 0.051 0.000 2.139 49 R HA -0.148 4.198 4.340 0.010 0.000 0.243 49 R C 1.803 178.128 176.300 0.041 0.000 1.145 49 R CA 0.560 56.680 56.100 0.033 0.000 0.976 49 R CB -0.322 29.989 30.300 0.018 0.000 0.866 49 R HN 0.175 nan 8.270 nan 0.000 0.449 50 R N 1.607 122.130 120.500 0.038 0.000 2.316 50 R HA -0.130 4.216 4.340 0.010 0.000 0.257 50 R C 0.989 177.325 176.300 0.060 0.000 1.198 50 R CA 1.640 57.763 56.100 0.037 0.000 1.026 50 R CB -0.198 30.115 30.300 0.023 0.000 0.872 50 R HN 0.520 nan 8.270 nan 0.000 0.482 51 L N -4.095 117.179 121.223 0.085 0.000 3.313 51 L HA 0.578 4.924 4.340 0.010 0.000 0.320 51 L C -0.224 176.816 176.870 0.284 0.000 1.304 51 L CA -0.847 54.078 54.840 0.142 0.000 0.920 51 L CB 0.805 42.901 42.059 0.063 0.000 1.357 51 L HN -0.170 nan 8.230 nan 0.000 0.602 52 A N 1.406 124.331 122.820 0.176 0.000 2.425 52 A HA 0.574 4.900 4.320 0.010 0.000 0.242 52 A C -0.257 177.451 177.584 0.205 0.000 1.077 52 A CA 0.154 52.249 52.037 0.097 0.000 0.781 52 A CB -0.073 18.921 19.000 -0.010 0.000 1.020 52 A HN 0.642 nan 8.150 nan 0.000 0.494 53 F N -0.558 119.408 119.950 0.027 0.000 2.946 53 F HA 0.402 4.935 4.527 0.010 0.000 0.375 53 F C -0.356 175.455 175.800 0.019 0.000 1.320 53 F CA -1.038 56.981 58.000 0.031 0.000 1.181 53 F CB -0.762 38.269 39.000 0.052 0.000 2.051 53 F HN 0.644 nan 8.300 nan 0.000 0.622 54 D N 0.562 120.966 120.400 0.008 0.000 3.061 54 D HA -0.225 4.421 4.640 0.010 0.000 0.203 54 D C -2.087 174.242 176.300 0.049 0.000 1.245 54 D CA 0.179 54.194 54.000 0.026 0.000 0.812 54 D CB -0.562 40.277 40.800 0.065 0.000 0.857 54 D HN 0.357 nan 8.370 nan 0.000 0.387 55 P HA -0.213 nan 4.420 nan 0.000 0.216 55 P C 1.505 178.836 177.300 0.051 0.000 1.153 55 P CA 0.931 64.041 63.100 0.018 0.000 0.858 55 P CB 0.214 31.887 31.700 -0.046 0.000 0.789 56 V N -0.182 119.747 119.914 0.026 0.000 2.446 56 V HA -0.100 4.026 4.120 0.010 0.000 0.244 56 V C 2.288 178.401 176.094 0.031 0.000 1.039 56 V CA 1.308 63.622 62.300 0.024 0.000 1.045 56 V CB -0.990 30.839 31.823 0.010 0.000 0.681 56 V HN 0.035 nan 8.190 nan 0.000 0.459 57 R N 1.726 122.248 120.500 0.037 0.000 2.241 57 R HA 0.014 4.360 4.340 0.010 0.000 0.224 57 R C 0.767 177.091 176.300 0.040 0.000 1.101 57 R CA 1.134 57.256 56.100 0.036 0.000 0.995 57 R CB -0.478 29.845 30.300 0.039 0.000 0.870 57 R HN 0.703 nan 8.270 nan 0.000 0.463 58 S N -2.697 113.035 115.700 0.054 0.000 2.622 58 S HA 0.462 4.938 4.470 0.010 0.000 0.275 58 S C 0.139 174.771 174.600 0.053 0.000 1.112 58 S CA -0.290 57.937 58.200 0.045 0.000 0.837 58 S CB 1.428 64.652 63.200 0.040 0.000 1.082 58 S HN 0.413 nan 8.310 nan 0.000 0.456 59 G N 0.723 109.536 108.800 0.022 0.000 2.574 59 G HA2 0.045 4.011 3.960 0.010 0.000 0.282 59 G HA3 0.045 4.011 3.960 0.010 0.000 0.282 59 G C 0.361 175.279 174.900 0.030 0.000 1.257 59 G CA 1.296 46.399 45.100 0.006 0.000 0.956 59 G HN 2.246 nan 8.290 nan 0.000 0.560 60 V N -3.344 116.592 119.914 0.038 0.000 3.998 60 V HA 0.774 4.900 4.120 0.010 0.000 0.297 60 V C 1.991 178.151 176.094 0.109 0.000 1.378 60 V CA 0.761 63.092 62.300 0.051 0.000 0.949 60 V CB 0.770 32.605 31.823 0.019 0.000 1.258 60 V HN 1.254 nan 8.190 nan 0.000 0.471 61 R N -0.346 120.204 120.500 0.083 0.000 2.083 61 R HA 0.044 4.390 4.340 0.010 0.000 0.237 61 R C 0.022 176.438 176.300 0.193 0.000 1.137 61 R CA 2.084 58.245 56.100 0.101 0.000 0.951 61 R CB -0.078 30.253 30.300 0.051 0.000 0.851 61 R HN 0.621 nan 8.270 nan 0.000 0.434 62 V N 0.224 120.233 119.914 0.158 0.000 3.078 62 V HA 0.281 4.407 4.120 0.010 0.000 0.311 62 V C -1.354 174.731 176.094 -0.015 0.000 1.138 62 V CA -1.056 61.355 62.300 0.185 0.000 1.007 62 V CB 1.986 33.873 31.823 0.106 0.000 1.045 62 V HN 0.134 nan 8.190 nan 0.000 0.432 63 K N 1.073 121.363 120.400 -0.184 0.000 2.323 63 K HA 0.584 4.910 4.320 0.010 0.000 0.259 63 K C -0.507 175.897 176.600 -0.328 0.000 0.947 63 K CA -0.035 56.017 56.287 -0.391 0.000 0.819 63 K CB 1.726 33.787 32.500 -0.732 0.000 1.109 63 K HN 0.723 nan 8.250 nan 0.000 0.429 64 T N 3.979 118.342 114.554 -0.318 0.000 2.869 64 T HA 0.362 4.718 4.350 0.010 0.000 0.295 64 T C -1.070 173.420 174.700 -0.351 0.000 0.987 64 T CA 0.194 62.169 62.100 -0.207 0.000 1.109 64 T CB 0.030 68.819 68.868 -0.132 0.000 0.932 64 T HN 0.380 nan 8.240 nan 0.000 0.518 65 Y N 1.404 121.680 120.300 -0.041 0.000 2.485 65 Y HA 0.462 5.018 4.550 0.010 0.000 0.345 65 Y C 0.378 176.283 175.900 0.008 0.000 0.998 65 Y CA -1.199 56.891 58.100 -0.018 0.000 1.059 65 Y CB 1.464 39.922 38.460 -0.002 0.000 1.234 65 Y HN 0.484 nan 8.280 nan 0.000 0.461 66 E N 3.217 123.527 120.200 0.184 0.000 2.354 66 E HA 0.192 4.548 4.350 0.010 0.000 0.269 66 E C -1.883 174.806 176.600 0.148 0.000 1.036 66 E CA -1.909 54.567 56.400 0.126 0.000 0.876 66 E CB 0.880 30.630 29.700 0.084 0.000 1.009 66 E HN 0.264 nan 8.360 nan 0.000 0.416 67 P HA -0.193 nan 4.420 nan 0.000 0.217 67 P C 0.344 177.690 177.300 0.077 0.000 1.148 67 P CA 1.129 64.301 63.100 0.120 0.000 0.828 67 P CB 0.223 31.993 31.700 0.117 0.000 0.783 68 E N -0.233 120.008 120.200 0.069 0.000 2.204 68 E HA -0.147 4.209 4.350 0.010 0.000 0.195 68 E C 1.905 178.542 176.600 0.061 0.000 0.990 68 E CA 1.463 57.895 56.400 0.053 0.000 0.821 68 E CB -1.088 28.641 29.700 0.048 0.000 0.750 68 E HN 0.258 nan 8.360 nan 0.000 0.477 69 A N 1.549 124.419 122.820 0.084 0.000 1.898 69 A HA 0.045 4.371 4.320 0.010 0.000 0.214 69 A C 1.467 179.064 177.584 0.022 0.000 1.183 69 A CA 0.503 52.588 52.037 0.081 0.000 0.622 69 A CB -0.013 19.094 19.000 0.179 0.000 0.824 69 A HN 0.071 nan 8.150 nan 0.000 0.444 70 I N -2.999 117.570 120.570 -0.001 0.000 2.918 70 I HA 0.221 4.397 4.170 0.010 0.000 0.316 70 I C -0.146 176.055 176.117 0.141 0.000 1.001 70 I CA -1.208 60.100 61.300 0.013 0.000 1.142 70 I CB 0.361 38.342 38.000 -0.032 0.000 1.356 70 I HN 0.537 nan 8.210 nan 0.000 0.524 71 W N 4.945 126.267 121.300 0.036 0.000 2.311 71 W HA 0.511 5.177 4.660 0.010 0.000 0.310 71 W C -0.930 175.616 176.519 0.044 0.000 1.274 71 W CA -0.074 57.283 57.345 0.020 0.000 1.215 71 W CB 0.453 29.917 29.460 0.006 0.000 1.227 71 W HN 0.218 nan 8.180 nan 0.000 0.523 72 I N 8.852 128.930 120.570 -0.820 0.000 2.498 72 I HA 0.265 4.441 4.170 0.010 0.000 0.290 72 I C -1.941 173.222 176.117 -1.589 0.000 1.032 72 I CA -2.395 58.277 61.300 -1.047 0.000 1.073 72 I CB 1.935 39.610 38.000 -0.542 0.000 1.251 72 I HN 0.242 nan 8.210 nan 0.000 0.426 73 P HA 0.152 nan 4.420 nan 0.000 0.271 73 P C -1.013 175.870 177.300 -0.695 0.000 1.226 73 P CA -0.277 62.100 63.100 -1.205 0.000 0.765 73 P CB 0.345 31.472 31.700 -0.955 0.000 0.835 74 E N 2.976 122.894 120.200 -0.471 0.000 2.166 74 E HA 0.152 4.508 4.350 0.010 0.000 0.279 74 E C -0.143 176.326 176.600 -0.219 0.000 1.095 74 E CA -0.166 56.049 56.400 -0.309 0.000 0.888 74 E CB 0.193 29.763 29.700 -0.217 0.000 1.041 74 E HN 0.291 nan 8.360 nan 0.000 0.414 75 I N 4.447 124.891 120.570 -0.210 0.000 2.307 75 I HA 0.211 4.387 4.170 0.010 0.000 0.289 75 I C 0.358 176.405 176.117 -0.116 0.000 1.021 75 I CA -0.314 60.918 61.300 -0.114 0.000 1.224 75 I CB 0.641 38.594 38.000 -0.077 0.000 1.376 75 I HN 0.371 nan 8.210 nan 0.000 0.470 76 R N 5.170 125.641 120.500 -0.048 0.000 2.604 76 R HA 0.564 4.910 4.340 0.010 0.000 0.287 76 R C -0.819 175.559 176.300 0.130 0.000 0.970 76 R CA -0.758 55.313 56.100 -0.050 0.000 0.946 76 R CB 1.570 31.851 30.300 -0.032 0.000 1.127 76 R HN 0.158 nan 8.270 nan 0.000 0.473 77 F N 0.975 120.884 119.950 -0.067 0.000 2.399 77 F HA 0.109 4.642 4.527 0.010 0.000 0.342 77 F C 1.461 177.275 175.800 0.023 0.000 1.106 77 F CA -1.195 56.787 58.000 -0.030 0.000 1.196 77 F CB 1.069 40.022 39.000 -0.079 0.000 1.163 77 F HN 0.252 nan 8.300 nan 0.000 0.547 78 V N 1.751 121.824 119.914 0.265 0.000 2.331 78 V HA -0.175 3.951 4.120 0.010 0.000 0.242 78 V C 0.709 176.898 176.094 0.160 0.000 1.034 78 V CA 1.232 63.638 62.300 0.175 0.000 1.027 78 V CB -0.739 31.176 31.823 0.152 0.000 0.667 78 V HN 0.758 nan 8.190 nan 0.000 0.457 79 N N 1.108 119.933 118.700 0.207 0.000 3.124 79 N HA 0.394 5.140 4.740 0.010 0.000 0.284 79 N C -0.932 174.642 175.510 0.106 0.000 1.209 79 N CA -0.120 53.024 53.050 0.156 0.000 1.149 79 N CB 0.639 39.245 38.487 0.199 0.000 1.434 79 N HN 0.230 nan 8.380 nan 0.000 0.529 80 V N 0.361 120.337 119.914 0.102 0.000 2.962 80 V HA 0.196 4.322 4.120 0.010 0.000 0.313 80 V C 0.844 176.966 176.094 0.047 0.000 1.099 80 V CA -0.861 61.488 62.300 0.080 0.000 0.971 80 V CB 2.177 34.083 31.823 0.138 0.000 1.028 80 V HN 0.454 nan 8.190 nan 0.000 0.430 81 E N 1.946 122.162 120.200 0.026 0.000 1.997 81 E HA -0.079 4.277 4.350 0.010 0.000 0.196 81 E C -0.069 176.539 176.600 0.014 0.000 0.990 81 E CA 1.165 57.575 56.400 0.017 0.000 0.845 81 E CB 0.035 29.740 29.700 0.007 0.000 0.795 81 E HN 0.824 nan 8.360 nan 0.000 0.479 82 N N 0.237 118.943 118.700 0.009 0.000 2.478 82 N HA 0.401 5.147 4.740 0.010 0.000 0.275 82 N C -0.561 174.948 175.510 -0.002 0.000 1.221 82 N CA -0.311 52.741 53.050 0.003 0.000 0.979 82 N CB 0.591 39.079 38.487 0.001 0.000 1.202 82 N HN 0.231 nan 8.380 nan 0.000 0.564 83 A N 0.190 123.000 122.820 -0.016 0.000 2.577 83 A HA 0.028 4.354 4.320 0.010 0.000 0.233 83 A C 0.390 177.946 177.584 -0.048 0.000 1.076 83 A CA 0.047 52.059 52.037 -0.041 0.000 0.767 83 A CB -0.082 18.888 19.000 -0.050 0.000 1.017 83 A HN 0.654 nan 8.150 nan 0.000 0.511 84 R N 0.630 121.061 120.500 -0.114 0.000 2.774 84 R HA 0.253 4.599 4.340 0.010 0.000 0.269 84 R C -0.974 175.294 176.300 -0.054 0.000 1.068 84 R CA -0.352 55.669 56.100 -0.132 0.000 1.180 84 R CB 0.365 30.394 30.300 -0.451 0.000 1.077 84 R HN 0.629 nan 8.270 nan 0.000 0.513 85 D N 0.246 120.663 120.400 0.029 0.000 2.432 85 D HA 0.359 5.005 4.640 0.010 0.000 0.265 85 D C -1.283 175.068 176.300 0.085 0.000 1.160 85 D CA -0.139 53.888 54.000 0.046 0.000 0.911 85 D CB 1.233 42.064 40.800 0.051 0.000 1.052 85 D HN 0.609 nan 8.370 nan 0.000 0.508 86 A N 2.493 125.352 122.820 0.066 0.000 2.337 86 A HA 0.715 5.041 4.320 0.010 0.000 0.331 86 A C -0.822 176.808 177.584 0.078 0.000 1.137 86 A CA -0.655 51.446 52.037 0.107 0.000 0.807 86 A CB 1.353 20.416 19.000 0.105 0.000 1.250 86 A HN 0.305 nan 8.150 nan 0.000 0.468 87 D N 0.407 120.859 120.400 0.087 0.000 2.788 87 D HA 0.430 5.076 4.640 0.010 0.000 0.247 87 D C -0.844 175.481 176.300 0.042 0.000 1.236 87 D CA -0.096 53.939 54.000 0.058 0.000 0.898 87 D CB 1.894 42.724 40.800 0.050 0.000 1.401 87 D HN 0.205 nan 8.370 nan 0.000 0.549 88 V N 2.602 122.525 119.914 0.015 0.000 2.530 88 V HA 0.102 4.228 4.120 0.010 0.000 0.282 88 V C 1.189 177.231 176.094 -0.087 0.000 1.048 88 V CA -0.128 62.135 62.300 -0.062 0.000 0.997 88 V CB 1.613 33.421 31.823 -0.025 0.000 0.987 88 V HN 0.449 nan 8.190 nan 0.000 0.477 89 V N 3.028 122.841 119.914 -0.168 0.000 2.672 89 V HA 0.215 4.341 4.120 0.010 0.000 0.242 89 V C 0.199 176.206 176.094 -0.146 0.000 1.059 89 V CA 1.134 63.352 62.300 -0.137 0.000 1.081 89 V CB 0.503 32.224 31.823 -0.170 0.000 0.752 89 V HN 1.038 nan 8.190 nan 0.000 0.472 90 D N -1.501 118.781 120.400 -0.197 0.000 2.812 90 D HA 0.341 4.987 4.640 0.010 0.000 0.210 90 D C -1.320 174.908 176.300 -0.120 0.000 1.260 90 D CA -0.263 53.658 54.000 -0.131 0.000 0.817 90 D CB 1.206 41.936 40.800 -0.116 0.000 1.694 90 D HN 0.082 nan 8.370 nan 0.000 0.530 91 I N 2.133 122.689 120.570 -0.023 0.000 2.339 91 I HA 0.443 4.619 4.170 0.010 0.000 0.290 91 I C -0.286 175.866 176.117 0.058 0.000 0.994 91 I CA -0.522 60.814 61.300 0.059 0.000 1.191 91 I CB 1.838 39.941 38.000 0.171 0.000 1.343 91 I HN 0.158 nan 8.210 nan 0.000 0.458 92 S N 5.268 120.989 115.700 0.035 0.000 2.707 92 S HA 0.439 4.915 4.470 0.010 0.000 0.312 92 S C -0.355 174.279 174.600 0.057 0.000 1.116 92 S CA -0.574 57.648 58.200 0.037 0.000 1.078 92 S CB 1.700 64.902 63.200 0.004 0.000 0.997 92 S HN 0.277 nan 8.310 nan 0.000 0.477 93 V N 3.004 122.997 119.914 0.132 0.000 2.383 93 V HA 0.461 4.587 4.120 0.010 0.000 0.275 93 V C 0.553 176.884 176.094 0.395 0.000 1.036 93 V CA -0.444 61.973 62.300 0.195 0.000 0.889 93 V CB 1.537 33.517 31.823 0.261 0.000 0.985 93 V HN 0.787 nan 8.190 nan 0.000 0.459 94 S N 5.277 121.152 115.700 0.292 0.000 2.616 94 S HA 0.416 4.892 4.470 0.010 0.000 0.277 94 S C -1.438 173.121 174.600 -0.067 0.000 1.234 94 S CA -1.447 56.880 58.200 0.212 0.000 1.028 94 S CB 1.583 64.805 63.200 0.036 0.000 0.988 94 S HN 0.576 nan 8.310 nan 0.000 0.522 95 P HA -0.190 nan 4.420 nan 0.000 0.218 95 P C 0.637 177.612 177.300 -0.542 0.000 1.154 95 P CA 1.572 63.936 63.100 -1.226 0.000 0.872 95 P CB -0.136 31.145 31.700 -0.700 0.000 0.790 96 D N -1.982 118.258 120.400 -0.268 0.000 2.350 96 D HA 0.011 4.657 4.640 0.010 0.000 0.216 96 D C 1.231 177.483 176.300 -0.081 0.000 0.968 96 D CA 1.156 55.071 54.000 -0.142 0.000 0.894 96 D CB -1.091 39.655 40.800 -0.091 0.000 0.909 96 D HN 0.283 nan 8.370 nan 0.000 0.520 97 G N -1.215 107.553 108.800 -0.053 0.000 2.173 97 G HA2 -0.185 3.781 3.960 0.010 0.000 0.174 97 G HA3 -0.185 3.781 3.960 0.010 0.000 0.174 97 G C -0.044 174.838 174.900 -0.028 0.000 1.025 97 G CA -0.035 45.078 45.100 0.021 0.000 0.706 97 G HN 0.418 nan 8.290 nan 0.000 0.499 98 T N 0.649 115.175 114.554 -0.047 0.000 2.767 98 T HA 0.578 4.934 4.350 0.010 0.000 0.284 98 T C 0.556 175.133 174.700 -0.205 0.000 0.973 98 T CA -0.230 61.796 62.100 -0.125 0.000 0.996 98 T CB 1.822 70.646 68.868 -0.073 0.000 0.927 98 T HN 0.570 nan 8.240 nan 0.000 0.456 99 V N 4.681 124.296 119.914 -0.499 0.000 2.612 99 V HA 0.499 4.624 4.120 0.010 0.000 0.301 99 V C -0.036 175.796 176.094 -0.436 0.000 1.046 99 V CA -0.856 61.069 62.300 -0.625 0.000 0.946 99 V CB 1.705 32.737 31.823 -1.318 0.000 1.003 99 V HN 0.704 nan 8.190 nan 0.000 0.459 100 Q N 2.768 122.440 119.800 -0.213 0.000 2.464 100 Q HA 0.350 4.696 4.340 0.010 0.000 0.256 100 Q C -1.535 174.488 176.000 0.039 0.000 1.020 100 Q CA -0.381 55.387 55.803 -0.059 0.000 0.716 100 Q CB 2.208 30.924 28.738 -0.036 0.000 1.230 100 Q HN 0.812 nan 8.270 nan 0.000 0.494 101 Y N 2.538 122.840 120.300 0.004 0.000 2.320 101 Y HA 0.528 5.083 4.550 0.010 0.000 0.324 101 Y C -1.057 174.868 175.900 0.042 0.000 1.190 101 Y CA -0.863 57.284 58.100 0.078 0.000 1.215 101 Y CB 0.929 39.535 38.460 0.244 0.000 1.221 101 Y HN 0.519 nan 8.280 nan 0.000 0.486 102 L N 6.103 126.948 121.223 -0.630 0.000 2.680 102 L HA 0.309 4.655 4.340 0.010 0.000 0.260 102 L C -1.324 175.198 176.870 -0.579 0.000 0.975 102 L CA -0.251 54.304 54.840 -0.475 0.000 0.920 102 L CB 1.136 42.964 42.059 -0.384 0.000 1.234 102 L HN 0.792 nan 8.230 nan 0.000 0.429 103 E N 3.489 123.464 120.200 -0.376 0.000 2.243 103 E HA 0.614 4.970 4.350 0.010 0.000 0.260 103 E C -0.848 175.861 176.600 0.183 0.000 0.985 103 E CA -1.154 55.182 56.400 -0.107 0.000 0.858 103 E CB 1.844 31.578 29.700 0.057 0.000 1.210 103 E HN 0.444 nan 8.360 nan 0.000 0.411 104 R N 1.598 122.241 120.500 0.240 0.000 2.435 104 R HA 0.270 4.615 4.340 0.010 0.000 0.308 104 R C -1.484 174.943 176.300 0.211 0.000 0.975 104 R CA -0.565 55.724 56.100 0.315 0.000 0.867 104 R CB 0.534 31.013 30.300 0.298 0.000 1.171 104 R HN 0.597 nan 8.270 nan 0.000 0.470 105 F N 1.172 121.187 119.950 0.109 0.000 2.509 105 F HA 0.722 5.254 4.527 0.010 0.000 0.334 105 F C -0.545 175.283 175.800 0.047 0.000 1.060 105 F CA -1.063 56.964 58.000 0.045 0.000 0.997 105 F CB 1.665 40.660 39.000 -0.009 0.000 1.271 105 F HN 0.294 nan 8.300 nan 0.000 0.488 106 S N 1.104 116.883 115.700 0.131 0.000 2.776 106 S HA 0.846 5.322 4.470 0.010 0.000 0.284 106 S C -1.096 173.621 174.600 0.195 0.000 1.160 106 S CA -0.258 57.969 58.200 0.045 0.000 1.051 106 S CB 0.631 63.845 63.200 0.024 0.000 1.037 106 S HN 1.346 nan 8.310 nan 0.000 0.485 107 A N 3.107 126.087 122.820 0.267 0.000 2.350 107 A HA 0.915 5.241 4.320 0.010 0.000 0.318 107 A C -0.047 177.509 177.584 -0.046 0.000 1.132 107 A CA -1.261 50.873 52.037 0.161 0.000 0.811 107 A CB 1.230 20.418 19.000 0.313 0.000 1.313 107 A HN 1.054 nan 8.150 nan 0.000 0.454 108 R N 0.937 121.388 120.500 -0.082 0.000 2.265 108 R HA 0.601 4.947 4.340 0.010 0.000 0.328 108 R C -1.602 174.572 176.300 -0.210 0.000 0.969 108 R CA -0.346 55.628 56.100 -0.211 0.000 0.832 108 R CB 0.868 31.084 30.300 -0.140 0.000 1.139 108 R HN 0.344 nan 8.270 nan 0.000 0.457 109 V N 4.941 124.586 119.914 -0.449 0.000 2.716 109 V HA 0.326 4.452 4.120 0.010 0.000 0.304 109 V C 0.151 176.153 176.094 -0.153 0.000 1.053 109 V CA -0.973 61.119 62.300 -0.347 0.000 0.984 109 V CB 1.626 33.061 31.823 -0.646 0.000 1.021 109 V HN 0.743 nan 8.190 nan 0.000 0.467 110 L N 3.448 124.672 121.223 0.002 0.000 2.337 110 L HA 0.556 4.902 4.340 0.010 0.000 0.269 110 L C -0.133 176.814 176.870 0.127 0.000 1.018 110 L CA 0.211 55.095 54.840 0.074 0.000 0.876 110 L CB 1.213 43.309 42.059 0.062 0.000 1.236 110 L HN 0.769 nan 8.230 nan 0.000 0.436 111 S N 5.929 121.729 115.700 0.167 0.000 2.532 111 S HA 0.663 5.139 4.470 0.010 0.000 0.299 111 S C -2.541 172.112 174.600 0.087 0.000 1.105 111 S CA -1.416 56.870 58.200 0.144 0.000 1.018 111 S CB 1.633 64.917 63.200 0.140 0.000 1.021 111 S HN 0.341 nan 8.310 nan 0.000 0.483 112 P HA 0.244 nan 4.420 nan 0.000 0.269 112 P C -0.992 176.282 177.300 -0.043 0.000 1.217 112 P CA -0.239 62.891 63.100 0.050 0.000 0.783 112 P CB 0.419 32.156 31.700 0.063 0.000 0.898 113 L N 0.375 121.522 121.223 -0.126 0.000 2.309 113 L HA 0.488 4.834 4.340 0.010 0.000 0.261 113 L C 0.071 176.698 176.870 -0.406 0.000 1.021 113 L CA -0.633 53.997 54.840 -0.349 0.000 0.823 113 L CB 1.610 43.321 42.059 -0.580 0.000 1.366 113 L HN 0.191 nan 8.230 nan 0.000 0.423 114 D N -0.005 120.156 120.400 -0.399 0.000 2.477 114 D HA 0.315 4.960 4.640 0.010 0.000 0.239 114 D C -0.206 176.001 176.300 -0.155 0.000 1.102 114 D CA -0.216 53.629 54.000 -0.258 0.000 0.901 114 D CB 0.440 41.106 40.800 -0.223 0.000 1.026 114 D HN 0.262 nan 8.370 nan 0.000 0.515 115 F N 1.622 121.786 119.950 0.357 0.000 2.695 115 F HA 0.219 4.752 4.527 0.010 0.000 0.301 115 F C 2.224 178.280 175.800 0.427 0.000 1.182 115 F CA -0.217 58.031 58.000 0.413 0.000 1.412 115 F CB 0.115 39.351 39.000 0.393 0.000 1.056 115 F HN 0.215 nan 8.300 nan 0.000 0.522 116 R N 0.443 121.137 120.500 0.322 0.000 2.148 116 R HA 0.008 4.354 4.340 0.010 0.000 0.227 116 R C 1.199 177.561 176.300 0.105 0.000 1.103 116 R CA 0.971 57.149 56.100 0.130 0.000 0.983 116 R CB 0.052 30.208 30.300 -0.239 0.000 0.874 116 R HN 0.231 nan 8.270 nan 0.000 0.451 117 R N -0.599 119.956 120.500 0.092 0.000 2.696 117 R HA 0.036 4.382 4.340 0.010 0.000 0.355 117 R C 0.282 176.767 176.300 0.308 0.000 1.138 117 R CA -0.266 55.892 56.100 0.096 0.000 1.059 117 R CB 0.135 30.169 30.300 -0.444 0.000 1.380 117 R HN 0.185 nan 8.270 nan 0.000 0.578 118 Y N 3.372 123.873 120.300 0.336 0.000 2.066 118 Y HA -0.327 4.229 4.550 0.010 0.000 0.235 118 Y C -1.013 174.946 175.900 0.098 0.000 1.262 118 Y CA 2.556 60.838 58.100 0.303 0.000 1.032 118 Y CB -1.070 37.592 38.460 0.336 0.000 0.832 118 Y HN 0.104 nan 8.280 nan 0.000 0.520 119 P HA -0.033 nan 4.420 nan 0.000 0.233 119 P C 0.218 176.844 177.300 -1.124 0.000 1.167 119 P CA 1.470 63.997 63.100 -0.956 0.000 0.770 119 P CB -0.232 31.059 31.700 -0.681 0.000 0.837 120 F N 0.060 119.859 119.950 -0.252 0.000 2.805 120 F HA 0.186 4.719 4.527 0.010 0.000 0.317 120 F C 0.762 176.423 175.800 -0.232 0.000 1.146 120 F CA -1.093 56.717 58.000 -0.317 0.000 1.265 120 F CB -0.112 38.705 39.000 -0.306 0.000 0.992 120 F HN -0.146 nan 8.300 nan 0.000 0.511 121 D N -0.310 120.028 120.400 -0.104 0.000 2.354 121 D HA 0.291 4.936 4.640 0.010 0.000 0.247 121 D C -0.218 176.082 176.300 -0.000 0.000 1.138 121 D CA -0.186 53.778 54.000 -0.059 0.000 0.958 121 D CB 1.769 42.572 40.800 0.005 0.000 1.144 121 D HN -0.094 nan 8.370 nan 0.000 0.458 122 S N -0.043 115.659 115.700 0.003 0.000 2.526 122 S HA 0.396 4.872 4.470 0.010 0.000 0.293 122 S C -0.813 173.795 174.600 0.013 0.000 1.092 122 S CA -0.756 57.473 58.200 0.049 0.000 0.980 122 S CB 1.584 64.781 63.200 -0.004 0.000 1.048 122 S HN 0.375 nan 8.310 nan 0.000 0.483 123 Q N 0.882 120.688 119.800 0.009 0.000 2.458 123 Q HA 0.562 4.908 4.340 0.010 0.000 0.282 123 Q C -0.788 175.096 176.000 -0.194 0.000 1.106 123 Q CA -0.627 55.097 55.803 -0.131 0.000 0.814 123 Q CB 1.954 30.540 28.738 -0.253 0.000 1.425 123 Q HN 0.617 nan 8.270 nan 0.000 0.437 124 T N 0.925 115.328 114.554 -0.251 0.000 3.103 124 T HA 0.498 4.854 4.350 0.010 0.000 0.352 124 T C -0.793 173.599 174.700 -0.514 0.000 1.048 124 T CA -0.347 61.563 62.100 -0.318 0.000 1.175 124 T CB -0.327 68.408 68.868 -0.221 0.000 1.029 124 T HN 0.357 nan 8.240 nan 0.000 0.498 125 L N 4.774 125.670 121.223 -0.546 0.000 2.418 125 L HA 0.565 4.911 4.340 0.010 0.000 0.265 125 L C 0.472 176.983 176.870 -0.598 0.000 1.143 125 L CA -0.874 53.634 54.840 -0.552 0.000 0.809 125 L CB 0.614 42.215 42.059 -0.763 0.000 1.124 125 L HN 0.549 nan 8.230 nan 0.000 0.456 126 H N 3.167 122.147 119.070 -0.149 0.000 2.589 126 H HA 0.520 5.082 4.556 0.010 0.000 0.351 126 H C -0.743 174.398 175.328 -0.311 0.000 1.074 126 H CA -0.503 55.361 56.048 -0.308 0.000 1.203 126 H CB 2.193 31.572 29.762 -0.640 0.000 1.558 126 H HN 0.382 nan 8.280 nan 0.000 0.522 127 I N 2.556 123.034 120.570 -0.154 0.000 2.441 127 I HA 0.102 4.278 4.170 0.010 0.000 0.295 127 I C -0.046 175.914 176.117 -0.262 0.000 0.994 127 I CA -0.611 60.531 61.300 -0.264 0.000 1.144 127 I CB 1.473 39.328 38.000 -0.242 0.000 1.314 127 I HN 0.479 nan 8.210 nan 0.000 0.445 128 Y N 4.170 124.400 120.300 -0.116 0.000 2.351 128 Y HA 0.335 4.891 4.550 0.010 0.000 0.291 128 Y C 0.316 176.258 175.900 0.069 0.000 1.153 128 Y CA -0.173 57.941 58.100 0.025 0.000 1.193 128 Y CB 0.206 38.694 38.460 0.048 0.000 1.187 128 Y HN 0.313 nan 8.280 nan 0.000 0.524 129 L N 0.767 122.133 121.223 0.237 0.000 2.827 129 L HA -0.198 4.148 4.340 0.010 0.000 0.637 129 L C -0.728 176.278 176.870 0.225 0.000 1.007 129 L CA 0.336 55.338 54.840 0.271 0.000 1.336 129 L CB -1.492 40.724 42.059 0.262 0.000 1.826 129 L HN 0.204 nan 8.230 nan 0.000 0.871 130 I N -0.007 120.672 120.570 0.182 0.000 3.100 130 I HA 0.965 5.141 4.170 0.010 0.000 0.312 130 I C -0.085 176.085 176.117 0.089 0.000 1.063 130 I CA -1.266 60.120 61.300 0.143 0.000 1.031 130 I CB 2.212 40.292 38.000 0.133 0.000 1.243 130 I HN 0.177 nan 8.210 nan 0.000 0.483 131 V N 2.173 122.129 119.914 0.071 0.000 2.711 131 V HA 0.477 4.603 4.120 0.010 0.000 0.304 131 V C -0.991 175.121 176.094 0.031 0.000 1.097 131 V CA -0.482 61.833 62.300 0.023 0.000 0.906 131 V CB 1.926 33.750 31.823 0.002 0.000 1.015 131 V HN 0.889 nan 8.190 nan 0.000 0.427 132 R N 4.212 124.719 120.500 0.011 0.000 2.297 132 R HA 0.674 5.020 4.340 0.010 0.000 0.308 132 R C -0.181 176.136 176.300 0.028 0.000 1.029 132 R CA -0.192 55.920 56.100 0.020 0.000 0.929 132 R CB 1.424 31.725 30.300 0.003 0.000 1.046 132 R HN 0.849 nan 8.270 nan 0.000 0.461 133 S N 1.963 117.683 115.700 0.033 0.000 2.672 133 S HA 0.324 4.800 4.470 0.010 0.000 0.276 133 S C 0.691 175.308 174.600 0.027 0.000 1.207 133 S CA -0.959 57.262 58.200 0.035 0.000 1.002 133 S CB 1.855 65.072 63.200 0.027 0.000 0.998 133 S HN 0.528 nan 8.310 nan 0.000 0.542 134 V N -0.072 119.856 119.914 0.022 0.000 4.535 134 V HA 0.187 4.313 4.120 0.010 0.000 0.173 134 V C 1.395 177.482 176.094 -0.012 0.000 1.036 134 V CA 0.355 62.660 62.300 0.008 0.000 1.412 134 V CB -0.848 30.987 31.823 0.020 0.000 1.991 134 V HN 0.905 nan 8.190 nan 0.000 0.469 135 D N 0.465 120.845 120.400 -0.033 0.000 2.355 135 D HA 0.041 4.687 4.640 0.010 0.000 0.206 135 D C 0.427 176.697 176.300 -0.050 0.000 1.010 135 D CA 0.840 54.814 54.000 -0.043 0.000 0.875 135 D CB 0.480 41.245 40.800 -0.059 0.000 0.966 135 D HN 0.511 nan 8.370 nan 0.000 0.512 136 T N 1.196 115.713 114.554 -0.063 0.000 2.856 136 T HA 0.395 4.751 4.350 0.010 0.000 0.283 136 T C -0.104 174.578 174.700 -0.032 0.000 1.008 136 T CA -0.881 61.183 62.100 -0.061 0.000 0.997 136 T CB 2.476 71.281 68.868 -0.104 0.000 0.992 136 T HN -0.115 nan 8.240 nan 0.000 0.454 137 R N 2.477 122.967 120.500 -0.017 0.000 2.438 137 R HA 0.354 4.700 4.340 0.010 0.000 0.287 137 R C -0.366 175.940 176.300 0.010 0.000 1.077 137 R CA -0.391 55.709 56.100 0.000 0.000 1.034 137 R CB -0.081 30.220 30.300 0.001 0.000 0.993 137 R HN 0.595 nan 8.270 nan 0.000 0.459 138 N N 1.698 120.413 118.700 0.025 0.000 2.399 138 N HA 0.481 5.227 4.740 0.010 0.000 0.295 138 N C -0.585 174.944 175.510 0.032 0.000 1.048 138 N CA -0.348 52.724 53.050 0.036 0.000 0.886 138 N CB 1.659 40.175 38.487 0.048 0.000 1.185 138 N HN 0.356 nan 8.380 nan 0.000 0.487 139 I N 1.689 122.281 120.570 0.035 0.000 2.498 139 I HA 0.356 4.532 4.170 0.010 0.000 0.290 139 I C 0.006 176.150 176.117 0.045 0.000 1.032 139 I CA -1.216 60.102 61.300 0.030 0.000 1.073 139 I CB 1.720 39.731 38.000 0.018 0.000 1.251 139 I HN 0.243 nan 8.210 nan 0.000 0.426 140 V N 4.406 124.348 119.914 0.046 0.000 3.295 140 V HA 0.706 4.832 4.120 0.010 0.000 0.308 140 V C -0.369 175.760 176.094 0.060 0.000 1.068 140 V CA -0.539 61.802 62.300 0.068 0.000 1.062 140 V CB 1.934 33.810 31.823 0.089 0.000 1.162 140 V HN 0.721 nan 8.190 nan 0.000 0.456 141 L N 0.206 121.476 121.223 0.078 0.000 2.731 141 L HA 0.673 5.019 4.340 0.010 0.000 0.256 141 L C -0.392 176.520 176.870 0.069 0.000 0.947 141 L CA -0.377 54.494 54.840 0.052 0.000 0.914 141 L CB 1.695 43.777 42.059 0.039 0.000 1.470 141 L HN 1.143 nan 8.230 nan 0.000 0.421 142 A N 2.715 125.549 122.820 0.023 0.000 2.366 142 A HA 0.649 4.975 4.320 0.010 0.000 0.272 142 A C -0.798 176.814 177.584 0.047 0.000 1.135 142 A CA -0.256 51.799 52.037 0.030 0.000 0.804 142 A CB 0.827 19.765 19.000 -0.102 0.000 1.064 142 A HN 0.371 nan 8.150 nan 0.000 0.499 143 V N 3.370 123.338 119.914 0.089 0.000 2.357 143 V HA 0.153 4.279 4.120 0.010 0.000 0.284 143 V C -0.018 176.126 176.094 0.084 0.000 1.018 143 V CA -0.128 62.220 62.300 0.079 0.000 0.841 143 V CB 1.283 33.163 31.823 0.096 0.000 0.991 143 V HN 1.018 nan 8.190 nan 0.000 0.437 144 D N 3.437 123.872 120.400 0.057 0.000 2.363 144 D HA -0.008 4.638 4.640 0.010 0.000 0.220 144 D C 1.587 177.936 176.300 0.082 0.000 0.994 144 D CA 0.566 54.600 54.000 0.056 0.000 0.890 144 D CB 0.215 41.029 40.800 0.023 0.000 0.906 144 D HN 0.478 nan 8.370 nan 0.000 0.530 145 L N 0.002 121.276 121.223 0.085 0.000 2.492 145 L HA 0.093 4.439 4.340 0.010 0.000 0.223 145 L C 1.594 178.542 176.870 0.129 0.000 1.132 145 L CA 0.907 55.804 54.840 0.094 0.000 0.850 145 L CB 0.184 42.284 42.059 0.069 0.000 0.966 145 L HN -0.164 nan 8.230 nan 0.000 0.454 146 E N -0.509 119.778 120.200 0.145 0.000 2.481 146 E HA 0.003 4.359 4.350 0.010 0.000 0.198 146 E C 1.651 178.411 176.600 0.266 0.000 1.027 146 E CA 0.057 56.569 56.400 0.186 0.000 0.900 146 E CB 0.314 30.108 29.700 0.158 0.000 0.993 146 E HN 0.048 nan 8.360 nan 0.000 0.482 147 K N 0.535 121.076 120.400 0.235 0.000 2.402 147 K HA 0.034 4.360 4.320 0.010 0.000 0.204 147 K C 1.076 177.793 176.600 0.195 0.000 1.056 147 K CA 0.588 57.020 56.287 0.242 0.000 1.069 147 K CB 0.418 33.040 32.500 0.203 0.000 0.888 147 K HN 0.099 nan 8.250 nan 0.000 0.546 148 V N 0.133 120.170 119.914 0.205 0.000 3.437 148 V HA 0.037 4.163 4.120 0.010 0.000 0.276 148 V C 0.951 177.154 176.094 0.181 0.000 1.233 148 V CA 0.636 63.046 62.300 0.183 0.000 1.205 148 V CB -2.150 29.793 31.823 0.200 0.000 0.893 148 V HN 0.220 nan 8.190 nan 0.000 0.562 149 G N 1.092 110.041 108.800 0.247 0.000 2.138 149 G HA2 0.234 4.199 3.960 0.010 0.000 0.263 149 G HA3 0.234 4.199 3.960 0.010 0.000 0.263 149 G C -0.038 174.780 174.900 -0.136 0.000 1.103 149 G CA 0.460 45.582 45.100 0.036 0.000 1.014 149 G HN 0.855 nan 8.290 nan 0.000 0.418 150 K N 2.431 122.371 120.400 -0.768 0.000 2.510 150 K HA -0.057 4.269 4.320 0.010 0.000 0.327 150 K C -0.690 175.625 176.600 -0.474 0.000 1.309 150 K CA -0.618 55.404 56.287 -0.442 0.000 1.171 150 K CB -0.019 32.407 32.500 -0.125 0.000 1.427 150 K HN 0.659 nan 8.250 nan 0.000 0.446 151 N N 1.880 120.355 118.700 -0.376 0.000 2.415 151 N HA 0.021 4.767 4.740 0.010 0.000 0.248 151 N C -0.281 175.196 175.510 -0.056 0.000 1.271 151 N CA -0.186 52.808 53.050 -0.093 0.000 0.913 151 N CB 0.579 39.057 38.487 -0.015 0.000 1.129 151 N HN 0.398 nan 8.380 nan 0.000 0.444 152 D N 1.080 121.477 120.400 -0.005 0.000 2.519 152 D HA 0.077 4.723 4.640 0.010 0.000 0.238 152 D C -0.579 175.699 176.300 -0.037 0.000 1.192 152 D CA 0.589 54.580 54.000 -0.016 0.000 0.835 152 D CB 0.071 40.872 40.800 0.002 0.000 0.975 152 D HN 0.429 nan 8.370 nan 0.000 0.490 153 D N -0.644 119.728 120.400 -0.047 0.000 2.497 153 D HA 0.008 4.654 4.640 0.010 0.000 0.256 153 D C 0.309 176.571 176.300 -0.063 0.000 1.273 153 D CA -0.003 53.953 54.000 -0.072 0.000 0.812 153 D CB 1.362 42.126 40.800 -0.059 0.000 1.190 153 D HN -0.015 nan 8.370 nan 0.000 0.524 154 V N 0.952 120.843 119.914 -0.039 0.000 2.509 154 V HA 0.070 4.196 4.120 0.010 0.000 0.297 154 V C 1.387 177.534 176.094 0.088 0.000 1.014 154 V CA 0.045 62.348 62.300 0.005 0.000 1.127 154 V CB -0.180 31.614 31.823 -0.047 0.000 0.925 154 V HN -0.021 nan 8.190 nan 0.000 0.480 155 F N 3.701 123.652 119.950 0.002 0.000 2.150 155 F HA 0.334 4.867 4.527 0.010 0.000 0.273 155 F C 1.174 177.001 175.800 0.044 0.000 1.223 155 F CA 0.162 58.178 58.000 0.026 0.000 1.090 155 F CB 0.244 39.270 39.000 0.043 0.000 1.013 155 F HN 0.538 nan 8.300 nan 0.000 0.515 156 L N 2.213 123.612 121.223 0.294 0.000 3.386 156 L HA -0.154 4.192 4.340 0.010 0.000 0.686 156 L C -0.298 176.667 176.870 0.159 0.000 1.220 156 L CA 0.545 55.460 54.840 0.124 0.000 1.165 156 L CB -2.126 39.980 42.059 0.078 0.000 1.730 156 L HN 0.521 nan 8.230 nan 0.000 0.889 157 T N -0.095 114.387 114.554 -0.121 0.000 2.905 157 T HA 0.437 4.793 4.350 0.010 0.000 0.299 157 T C 1.620 176.414 174.700 0.156 0.000 1.024 157 T CA 0.360 62.413 62.100 -0.078 0.000 1.151 157 T CB 1.031 69.741 68.868 -0.264 0.000 0.987 157 T HN 2.112 nan 8.240 nan 0.000 0.535 158 G N 1.519 110.379 108.800 0.099 0.000 2.195 158 G HA2 -0.196 3.770 3.960 0.010 0.000 0.246 158 G HA3 -0.196 3.770 3.960 0.010 0.000 0.246 158 G C -0.306 174.402 174.900 -0.320 0.000 0.984 158 G CA -0.208 44.846 45.100 -0.076 0.000 0.633 158 G HN 0.798 nan 8.290 nan 0.000 0.525 159 W N 0.863 122.153 121.300 -0.017 0.000 2.844 159 W HA 0.671 5.337 4.660 0.010 0.000 0.340 159 W C -0.716 175.787 176.519 -0.027 0.000 1.093 159 W CA -0.995 56.327 57.345 -0.040 0.000 1.212 159 W CB 1.151 30.573 29.460 -0.062 0.000 1.422 159 W HN -0.102 nan 8.180 nan 0.000 0.515 160 D N 2.361 122.869 120.400 0.180 0.000 2.249 160 D HA 0.339 4.985 4.640 0.010 0.000 0.246 160 D C -0.160 176.204 176.300 0.106 0.000 1.114 160 D CA -0.164 53.896 54.000 0.101 0.000 0.854 160 D CB 1.366 42.187 40.800 0.034 0.000 1.132 160 D HN 0.164 nan 8.370 nan 0.000 0.461 161 I N 2.189 122.796 120.570 0.061 0.000 2.325 161 I HA 0.060 4.236 4.170 0.010 0.000 0.291 161 I C 1.294 177.415 176.117 0.007 0.000 1.019 161 I CA -0.187 61.122 61.300 0.015 0.000 1.302 161 I CB 1.377 39.369 38.000 -0.014 0.000 1.401 161 I HN 0.293 nan 8.210 nan 0.000 0.485 162 E N 3.272 123.472 120.200 0.000 0.000 2.201 162 E HA 0.047 4.403 4.350 0.010 0.000 0.193 162 E C -0.380 176.224 176.600 0.007 0.000 0.957 162 E CA 0.390 56.792 56.400 0.003 0.000 0.858 162 E CB 0.529 30.229 29.700 0.000 0.000 0.816 162 E HN 0.733 nan 8.360 nan 0.000 0.475 163 S N -1.153 114.556 115.700 0.015 0.000 2.674 163 S HA 0.166 4.642 4.470 0.010 0.000 0.321 163 S C -1.234 173.436 174.600 0.116 0.000 0.934 163 S CA -0.898 57.329 58.200 0.046 0.000 0.827 163 S CB -0.776 62.435 63.200 0.019 0.000 1.041 163 S HN 0.150 nan 8.310 nan 0.000 0.470 164 F N 3.851 123.773 119.950 -0.047 0.000 2.404 164 F HA 0.696 5.229 4.527 0.010 0.000 0.354 164 F C 0.496 176.301 175.800 0.009 0.000 1.122 164 F CA 0.483 58.468 58.000 -0.026 0.000 1.080 164 F CB 1.275 40.260 39.000 -0.024 0.000 1.131 164 F HN 1.088 nan 8.300 nan 0.000 0.471 165 T N 3.012 117.381 114.554 -0.307 0.000 2.731 165 T HA 0.835 5.191 4.350 0.010 0.000 0.300 165 T C -1.513 172.918 174.700 -0.448 0.000 1.283 165 T CA -0.726 61.164 62.100 -0.349 0.000 1.005 165 T CB 1.508 70.278 68.868 -0.164 0.000 1.420 165 T HN 0.853 nan 8.240 nan 0.000 0.503 166 A N 0.726 123.288 122.820 -0.430 0.000 2.435 166 A HA 0.740 5.066 4.320 0.010 0.000 0.304 166 A C -0.648 176.738 177.584 -0.331 0.000 1.064 166 A CA -0.781 50.909 52.037 -0.579 0.000 0.727 166 A CB 1.845 20.204 19.000 -1.068 0.000 1.284 166 A HN 1.040 nan 8.150 nan 0.000 0.415 167 V N 3.722 123.482 119.914 -0.258 0.000 2.405 167 V HA 0.139 4.265 4.120 0.010 0.000 0.264 167 V C 1.766 177.770 176.094 -0.151 0.000 1.048 167 V CA 0.379 62.590 62.300 -0.148 0.000 0.966 167 V CB 0.488 32.262 31.823 -0.081 0.000 1.015 167 V HN 1.006 nan 8.190 nan 0.000 0.477 168 V N 2.721 122.562 119.914 -0.122 0.000 2.287 168 V HA -0.101 4.025 4.120 0.010 0.000 0.248 168 V C 1.177 177.227 176.094 -0.074 0.000 1.053 168 V CA 1.139 63.380 62.300 -0.098 0.000 1.027 168 V CB -0.633 31.148 31.823 -0.069 0.000 0.646 168 V HN 0.667 nan 8.190 nan 0.000 0.447 169 K N 2.580 122.940 120.400 -0.066 0.000 2.368 169 K HA 0.383 4.709 4.320 0.010 0.000 0.282 169 K C -2.289 174.270 176.600 -0.070 0.000 1.035 169 K CA -1.564 54.686 56.287 -0.060 0.000 0.973 169 K CB 0.782 33.247 32.500 -0.058 0.000 0.957 169 K HN 0.431 nan 8.250 nan 0.000 0.474 170 P HA 0.291 nan 4.420 nan 0.000 0.283 170 P C -1.293 175.923 177.300 -0.141 0.000 1.278 170 P CA -0.808 62.244 63.100 -0.080 0.000 0.834 170 P CB 1.057 32.728 31.700 -0.049 0.000 1.150 171 A N 1.680 124.369 122.820 -0.218 0.000 2.258 171 A HA 0.440 4.766 4.320 0.010 0.000 0.316 171 A C -0.384 176.847 177.584 -0.588 0.000 1.279 171 A CA -0.479 51.313 52.037 -0.407 0.000 0.876 171 A CB -0.515 18.183 19.000 -0.504 0.000 1.170 171 A HN 0.406 nan 8.150 nan 0.000 0.520 172 N N 2.763 121.192 118.700 -0.451 0.000 2.955 172 N HA 0.427 5.173 4.740 0.010 0.000 0.242 172 N C -0.810 174.528 175.510 -0.285 0.000 1.123 172 N CA -0.131 52.727 53.050 -0.320 0.000 0.949 172 N CB -0.011 38.392 38.487 -0.138 0.000 1.214 172 N HN 0.519 nan 8.380 nan 0.000 0.504 173 F N 0.388 120.317 119.950 -0.035 0.000 2.435 173 F HA 0.530 5.063 4.527 0.010 0.000 0.316 173 F C 1.204 176.988 175.800 -0.027 0.000 1.220 173 F CA -1.425 56.554 58.000 -0.035 0.000 1.241 173 F CB 0.340 39.315 39.000 -0.042 0.000 1.234 173 F HN 0.151 nan 8.300 nan 0.000 0.569 174 A N 1.887 124.836 122.820 0.215 0.000 2.271 174 A HA 0.688 5.014 4.320 0.010 0.000 0.317 174 A C -1.475 176.160 177.584 0.086 0.000 1.245 174 A CA -0.552 51.557 52.037 0.119 0.000 0.857 174 A CB 0.765 19.803 19.000 0.062 0.000 1.175 174 A HN 0.722 nan 8.150 nan 0.000 0.512 175 L N 1.948 123.194 121.223 0.038 0.000 2.415 175 L HA 0.509 4.855 4.340 0.010 0.000 0.268 175 L C -0.167 176.682 176.870 -0.034 0.000 0.984 175 L CA 0.292 55.108 54.840 -0.040 0.000 0.853 175 L CB 0.366 42.334 42.059 -0.153 0.000 1.215 175 L HN 0.908 nan 8.230 nan 0.000 0.419 176 E N 3.470 123.653 120.200 -0.029 0.000 2.484 176 E HA -0.231 4.125 4.350 0.010 0.000 0.181 176 E C -0.432 176.161 176.600 -0.012 0.000 1.458 176 E CA 0.826 57.212 56.400 -0.023 0.000 0.667 176 E CB -0.825 28.855 29.700 -0.032 0.000 1.125 176 E HN 0.977 nan 8.360 nan 0.000 0.384 177 D N -0.435 119.962 120.400 -0.006 0.000 2.782 177 D HA -0.236 4.410 4.640 0.010 0.000 0.231 177 D C -0.007 176.294 176.300 0.002 0.000 1.163 177 D CA 1.833 55.832 54.000 -0.002 0.000 0.680 177 D CB -0.268 40.529 40.800 -0.005 0.000 1.062 177 D HN 0.391 nan 8.370 nan 0.000 0.425 178 R N -0.627 119.877 120.500 0.006 0.000 2.604 178 R HA 0.384 4.730 4.340 0.010 0.000 0.261 178 R C -1.459 174.858 176.300 0.029 0.000 1.080 178 R CA -1.046 55.062 56.100 0.013 0.000 0.917 178 R CB 1.182 31.487 30.300 0.008 0.000 1.252 178 R HN 0.055 nan 8.270 nan 0.000 0.456 179 L N 1.299 122.543 121.223 0.036 0.000 2.326 179 L HA 0.517 4.863 4.340 0.010 0.000 0.278 179 L C -0.551 176.366 176.870 0.080 0.000 1.092 179 L CA 0.381 55.257 54.840 0.060 0.000 0.810 179 L CB 0.899 42.984 42.059 0.043 0.000 1.153 179 L HN 0.607 nan 8.230 nan 0.000 0.439 180 E N 2.118 122.407 120.200 0.149 0.000 2.320 180 E HA 0.589 4.945 4.350 0.010 0.000 0.264 180 E C -1.216 175.496 176.600 0.186 0.000 0.923 180 E CA -0.959 55.546 56.400 0.175 0.000 0.796 180 E CB 1.996 31.815 29.700 0.198 0.000 1.262 180 E HN 0.674 nan 8.360 nan 0.000 0.428 181 S N 0.882 116.665 115.700 0.137 0.000 2.594 181 S HA 0.345 4.821 4.470 0.010 0.000 0.296 181 S C -1.267 173.388 174.600 0.091 0.000 1.124 181 S CA -0.735 57.496 58.200 0.053 0.000 1.011 181 S CB 0.824 64.041 63.200 0.029 0.000 1.016 181 S HN 0.422 nan 8.310 nan 0.000 0.485 182 K N 5.041 125.457 120.400 0.027 0.000 2.371 182 K HA 0.599 4.925 4.320 0.010 0.000 0.251 182 K C -1.555 175.077 176.600 0.053 0.000 0.934 182 K CA -0.731 55.610 56.287 0.090 0.000 0.798 182 K CB 1.153 33.737 32.500 0.140 0.000 1.204 182 K HN 0.632 nan 8.250 nan 0.000 0.427 183 L N 2.011 123.322 121.223 0.146 0.000 2.333 183 L HA 0.368 4.714 4.340 0.010 0.000 0.269 183 L C -0.843 176.168 176.870 0.236 0.000 1.010 183 L CA -0.912 54.006 54.840 0.129 0.000 0.818 183 L CB 2.015 44.162 42.059 0.147 0.000 1.306 183 L HN 0.713 nan 8.230 nan 0.000 0.430 184 D N 1.312 121.769 120.400 0.096 0.000 2.381 184 D HA 0.260 4.906 4.640 0.010 0.000 0.235 184 D C -1.377 174.874 176.300 -0.081 0.000 1.068 184 D CA -0.126 53.978 54.000 0.172 0.000 0.832 184 D CB 0.741 41.659 40.800 0.195 0.000 1.101 184 D HN 0.110 nan 8.370 nan 0.000 0.515 185 Y N 2.014 122.314 120.300 0.000 0.000 2.335 185 Y HA 0.323 4.879 4.550 0.010 0.000 0.339 185 Y C 0.438 176.335 175.900 -0.004 0.000 0.987 185 Y CA -0.513 57.549 58.100 -0.063 0.000 1.140 185 Y CB 1.438 39.893 38.460 -0.008 0.000 1.173 185 Y HN 0.126 nan 8.280 nan 0.000 0.486 186 Q N 3.482 123.306 119.800 0.041 0.000 2.322 186 Q HA 0.438 4.784 4.340 0.010 0.000 0.265 186 Q C -1.482 174.604 176.000 0.144 0.000 0.985 186 Q CA -1.077 54.715 55.803 -0.019 0.000 0.849 186 Q CB 2.292 30.977 28.738 -0.088 0.000 1.274 186 Q HN 0.447 nan 8.270 nan 0.000 0.449 187 L N 3.388 124.633 121.223 0.036 0.000 2.276 187 L HA 0.367 4.713 4.340 0.010 0.000 0.286 187 L C -0.917 175.847 176.870 -0.176 0.000 1.024 187 L CA -0.184 54.654 54.840 -0.003 0.000 0.826 187 L CB 0.843 42.775 42.059 -0.213 0.000 1.211 187 L HN 0.474 nan 8.230 nan 0.000 0.422 188 R N 6.586 127.025 120.500 -0.101 0.000 2.207 188 R HA 0.574 4.920 4.340 0.010 0.000 0.334 188 R C -0.699 175.542 176.300 -0.098 0.000 1.013 188 R CA -0.376 55.655 56.100 -0.115 0.000 0.858 188 R CB 0.882 31.143 30.300 -0.065 0.000 1.094 188 R HN 0.802 nan 8.270 nan 0.000 0.457 189 I N -0.927 119.576 120.570 -0.112 0.000 2.828 189 I HA 0.557 4.733 4.170 0.010 0.000 0.302 189 I C -0.217 175.984 176.117 0.140 0.000 1.101 189 I CA -0.885 60.411 61.300 -0.006 0.000 1.031 189 I CB 2.517 40.455 38.000 -0.104 0.000 1.231 189 I HN 0.402 nan 8.210 nan 0.000 0.427 190 S N 3.235 119.069 115.700 0.223 0.000 2.532 190 S HA 0.643 5.119 4.470 0.010 0.000 0.301 190 S C -0.395 174.324 174.600 0.198 0.000 1.083 190 S CA -0.915 57.414 58.200 0.215 0.000 1.025 190 S CB 1.986 65.243 63.200 0.095 0.000 1.056 190 S HN 0.907 nan 8.310 nan 0.000 0.494 191 R N 0.796 121.218 120.500 -0.130 0.000 2.641 191 R HA 0.192 4.538 4.340 0.010 0.000 0.269 191 R C -0.336 175.706 176.300 -0.429 0.000 1.074 191 R CA -0.028 55.605 56.100 -0.778 0.000 1.133 191 R CB 0.332 29.985 30.300 -1.080 0.000 1.029 191 R HN 0.780 nan 8.270 nan 0.000 0.488 192 Q N 3.883 123.363 119.800 -0.533 0.000 2.566 192 Q HA 0.107 4.453 4.340 0.010 0.000 0.221 192 Q C -1.243 174.508 176.000 -0.416 0.000 1.195 192 Q CA -0.413 55.164 55.803 -0.375 0.000 0.967 192 Q CB 0.450 29.029 28.738 -0.265 0.000 1.337 192 Q HN 0.505 nan 8.270 nan 0.000 0.553 193 Y N 0.203 120.251 120.300 -0.421 0.000 2.309 193 Y HA 0.461 5.017 4.550 0.010 0.000 0.327 193 Y C 0.086 175.978 175.900 -0.015 0.000 1.172 193 Y CA -0.609 57.194 58.100 -0.495 0.000 1.280 193 Y CB 0.511 38.554 38.460 -0.695 0.000 1.234 193 Y HN 0.569 nan 8.280 nan 0.000 0.512 194 F N 0.517 120.441 119.950 -0.043 0.000 1.799 194 F HA -0.154 4.380 4.527 0.010 0.000 0.248 194 F C 1.755 177.619 175.800 0.107 0.000 1.276 194 F CA 1.061 59.059 58.000 -0.005 0.000 1.213 194 F CB -0.912 38.014 39.000 -0.125 0.000 2.099 194 F HN 0.402 nan 8.300 nan 0.000 0.103 195 S N 0.870 116.747 115.700 0.296 0.000 2.461 195 S HA -0.228 4.248 4.470 0.010 0.000 0.246 195 S C 1.532 176.209 174.600 0.128 0.000 1.007 195 S CA 1.763 60.062 58.200 0.165 0.000 0.976 195 S CB -1.040 62.322 63.200 0.270 0.000 0.763 195 S HN 0.570 nan 8.310 nan 0.000 0.508 196 Y N 1.275 121.538 120.300 -0.063 0.000 2.439 196 Y HA 0.196 4.752 4.550 0.010 0.000 0.292 196 Y C 2.008 177.872 175.900 -0.061 0.000 1.130 196 Y CA -0.357 57.711 58.100 -0.054 0.000 1.254 196 Y CB -0.554 37.855 38.460 -0.085 0.000 1.000 196 Y HN 0.302 nan 8.280 nan 0.000 0.554 197 I N -0.012 120.574 120.570 0.026 0.000 2.260 197 I HA -0.126 4.050 4.170 0.010 0.000 0.237 197 I C -0.573 175.465 176.117 -0.131 0.000 1.075 197 I CA 0.593 61.864 61.300 -0.048 0.000 1.376 197 I CB -1.330 36.621 38.000 -0.081 0.000 1.107 197 I HN -0.022 nan 8.210 nan 0.000 0.420 198 P HA -0.074 nan 4.420 nan 0.000 0.225 198 P C 0.763 178.010 177.300 -0.089 0.000 1.148 198 P CA 1.364 64.370 63.100 -0.158 0.000 0.779 198 P CB -0.035 31.555 31.700 -0.182 0.000 0.780 199 N N -2.058 116.598 118.700 -0.073 0.000 2.407 199 N HA 0.112 4.858 4.740 0.010 0.000 0.182 199 N C 0.941 176.469 175.510 0.030 0.000 1.079 199 N CA 0.515 53.543 53.050 -0.037 0.000 0.882 199 N CB 0.620 39.059 38.487 -0.080 0.000 1.106 199 N HN 0.077 nan 8.380 nan 0.000 0.461 200 I N 0.502 121.085 120.570 0.021 0.000 3.746 200 I HA 0.097 4.273 4.170 0.010 0.000 0.262 200 I C 2.014 178.150 176.117 0.032 0.000 1.153 200 I CA 0.108 61.479 61.300 0.118 0.000 1.395 200 I CB -0.668 37.344 38.000 0.020 0.000 1.589 200 I HN -0.170 nan 8.210 nan 0.000 0.441 201 I N 1.673 122.241 120.570 -0.004 0.000 2.076 201 I HA -0.256 3.920 4.170 0.010 0.000 0.237 201 I C 2.742 178.745 176.117 -0.191 0.000 1.059 201 I CA 1.710 62.988 61.300 -0.038 0.000 1.317 201 I CB -1.159 36.872 38.000 0.052 0.000 1.037 201 I HN 0.153 nan 8.210 nan 0.000 0.398 202 L N 0.487 121.549 121.223 -0.269 0.000 1.970 202 L HA -0.187 4.159 4.340 0.010 0.000 0.212 202 L C 0.024 176.438 176.870 -0.759 0.000 1.071 202 L CA 2.002 56.498 54.840 -0.574 0.000 0.751 202 L CB -2.359 39.305 42.059 -0.657 0.000 0.889 202 L HN 0.153 nan 8.230 nan 0.000 0.432 203 P HA -0.213 nan 4.420 nan 0.000 0.217 203 P C 1.890 178.821 177.300 -0.616 0.000 1.148 203 P CA 1.629 64.481 63.100 -0.414 0.000 0.828 203 P CB -0.031 31.599 31.700 -0.116 0.000 0.783 204 M N -1.946 117.274 119.600 -0.633 0.000 2.296 204 M HA -0.104 4.382 4.480 0.010 0.000 0.265 204 M C 1.756 177.779 176.300 -0.461 0.000 1.064 204 M CA 1.518 56.457 55.300 -0.602 0.000 1.109 204 M CB -0.431 31.942 32.600 -0.378 0.000 1.396 204 M HN -0.030 nan 8.290 nan 0.000 0.430 205 L N -1.498 119.424 121.223 -0.501 0.000 2.071 205 L HA -0.093 4.253 4.340 0.010 0.000 0.201 205 L C 2.197 178.568 176.870 -0.831 0.000 1.076 205 L CA 1.017 55.420 54.840 -0.729 0.000 0.755 205 L CB -0.910 40.780 42.059 -0.615 0.000 0.915 205 L HN 0.198 nan 8.230 nan 0.000 0.445 206 F N 1.176 120.773 119.950 -0.589 0.000 2.053 206 F HA -0.385 4.149 4.527 0.011 0.000 0.295 206 F C 2.562 178.146 175.800 -0.360 0.000 1.102 206 F CA 1.804 59.590 58.000 -0.356 0.000 1.225 206 F CB -0.517 38.373 39.000 -0.184 0.000 0.961 206 F HN 0.186 nan 8.300 nan 0.000 0.495 207 I N -1.003 119.476 120.570 -0.153 0.000 2.756 207 I HA -0.162 4.014 4.170 0.010 0.000 0.262 207 I C 1.999 177.960 176.117 -0.260 0.000 1.225 207 I CA 1.044 62.247 61.300 -0.162 0.000 1.472 207 I CB -0.331 37.587 38.000 -0.138 0.000 1.094 207 I HN 0.170 nan 8.210 nan 0.000 0.454 208 L N 0.044 120.981 121.223 -0.476 0.000 2.162 208 L HA 0.072 4.418 4.340 0.010 0.000 0.205 208 L C 2.036 178.299 176.870 -1.011 0.000 1.086 208 L CA 1.549 55.928 54.840 -0.768 0.000 0.778 208 L CB -0.534 40.977 42.059 -0.914 0.000 0.928 208 L HN 0.081 nan 8.230 nan 0.000 0.446 209 F N 0.331 119.859 119.950 -0.704 0.000 2.039 209 F HA -0.141 4.391 4.527 0.009 0.000 0.294 209 F C 2.458 178.034 175.800 -0.373 0.000 1.130 209 F CA 1.250 58.911 58.000 -0.565 0.000 1.189 209 F CB -1.356 37.558 39.000 -0.142 0.000 0.983 209 F HN -0.038 nan 8.300 nan 0.000 0.471 210 I N 0.154 120.696 120.570 -0.046 0.000 2.130 210 I HA -0.488 3.688 4.170 0.010 0.000 0.241 210 I C 2.747 178.787 176.117 -0.129 0.000 1.023 210 I CA 2.111 63.364 61.300 -0.079 0.000 1.293 210 I CB -0.962 36.990 38.000 -0.080 0.000 1.001 210 I HN 0.286 nan 8.210 nan 0.000 0.407 211 S N 1.114 116.662 115.700 -0.254 0.000 2.389 211 S HA -0.237 4.239 4.470 0.010 0.000 0.231 211 S C 1.321 175.792 174.600 -0.216 0.000 1.052 211 S CA 2.159 60.182 58.200 -0.294 0.000 1.053 211 S CB -0.526 62.302 63.200 -0.620 0.000 0.886 211 S HN 0.629 nan 8.310 nan 0.000 0.456 212 W N 0.621 121.732 121.300 -0.315 0.000 3.067 212 W HA 0.598 5.263 4.660 0.008 0.000 0.417 212 W C 1.214 177.491 176.519 -0.404 0.000 1.029 212 W CA -0.501 56.483 57.345 -0.602 0.000 1.992 212 W CB -1.500 27.590 29.460 -0.616 0.000 1.122 212 W HN 0.012 nan 8.180 nan 0.000 0.681 213 T N 1.331 115.957 114.554 0.120 0.000 3.051 213 T HA 0.039 4.395 4.350 0.010 0.000 0.269 213 T C 1.654 176.477 174.700 0.204 0.000 1.127 213 T CA 1.653 63.826 62.100 0.122 0.000 1.107 213 T CB -0.145 68.729 68.868 0.009 0.000 0.898 213 T HN 0.299 nan 8.240 nan 0.000 0.517 214 A N -0.418 122.430 122.820 0.046 0.000 2.412 214 A HA 0.384 4.710 4.320 0.010 0.000 0.253 214 A C 1.154 178.878 177.584 0.232 0.000 1.334 214 A CA -0.166 51.928 52.037 0.094 0.000 0.929 214 A CB -0.857 18.156 19.000 0.021 0.000 0.983 214 A HN 0.666 nan 8.150 nan 0.000 0.508 215 F N -2.392 117.696 119.950 0.231 0.000 2.731 215 F HA 0.087 4.618 4.527 0.007 0.000 0.298 215 F C 1.008 176.646 175.800 -0.271 0.000 1.106 215 F CA -0.428 57.496 58.000 -0.127 0.000 1.329 215 F CB 0.381 39.133 39.000 -0.414 0.000 1.100 215 F HN 0.511 nan 8.300 nan 0.000 0.592 216 W N 0.826 122.200 121.300 0.123 0.000 2.862 216 W HA 0.324 4.988 4.660 0.007 0.000 0.426 216 W C 0.260 176.804 176.519 0.042 0.000 0.950 216 W CA 0.001 57.379 57.345 0.056 0.000 2.150 216 W CB 0.526 30.007 29.460 0.034 0.000 1.161 216 W HN -0.234 nan 8.180 nan 0.000 0.696 217 S N -0.510 115.317 115.700 0.212 0.000 2.569 217 S HA 0.498 4.974 4.470 0.010 0.000 0.280 217 S C 0.579 175.241 174.600 0.104 0.000 1.111 217 S CA -0.206 58.080 58.200 0.143 0.000 0.887 217 S CB 1.779 65.059 63.200 0.133 0.000 1.095 217 S HN -0.002 nan 8.310 nan 0.000 0.476 218 T N 0.628 115.235 114.554 0.088 0.000 2.959 218 T HA 0.147 4.502 4.350 0.010 0.000 0.254 218 T C 0.512 175.277 174.700 0.108 0.000 1.003 218 T CA 0.144 62.295 62.100 0.086 0.000 0.950 218 T CB -0.012 68.894 68.868 0.064 0.000 1.090 218 T HN 0.693 nan 8.240 nan 0.000 0.503 219 S N 2.481 118.236 115.700 0.092 0.000 2.701 219 S HA 0.234 4.710 4.470 0.010 0.000 0.317 219 S C 0.914 175.569 174.600 0.091 0.000 1.149 219 S CA -0.771 57.484 58.200 0.092 0.000 1.052 219 S CB -0.233 63.005 63.200 0.063 0.000 1.257 219 S HN 0.261 nan 8.310 nan 0.000 0.532 220 Y N 3.232 123.492 120.300 -0.068 0.000 2.100 220 Y HA -0.373 4.181 4.550 0.006 0.000 0.267 220 Y C 2.029 177.876 175.900 -0.089 0.000 1.250 220 Y CA 2.565 60.568 58.100 -0.162 0.000 1.105 220 Y CB -0.451 37.736 38.460 -0.455 0.000 0.924 220 Y HN 0.758 nan 8.280 nan 0.000 0.508 221 E N -0.897 119.291 120.200 -0.021 0.000 2.058 221 E HA -0.236 4.120 4.350 0.010 0.000 0.194 221 E C 2.215 178.767 176.600 -0.080 0.000 0.997 221 E CA 1.278 57.637 56.400 -0.068 0.000 0.801 221 E CB -0.456 29.248 29.700 0.007 0.000 0.746 221 E HN 0.539 nan 8.360 nan 0.000 0.450 222 A N 0.827 123.627 122.820 -0.034 0.000 2.208 222 A HA -0.029 4.297 4.320 0.010 0.000 0.209 222 A C 1.514 179.077 177.584 -0.034 0.000 1.161 222 A CA 0.554 52.577 52.037 -0.023 0.000 0.782 222 A CB -0.044 18.959 19.000 0.005 0.000 0.816 222 A HN 0.070 nan 8.150 nan 0.000 0.477 223 N N -0.514 118.149 118.700 -0.063 0.000 2.409 223 N HA -0.035 4.710 4.740 0.010 0.000 0.174 223 N C 1.725 177.158 175.510 -0.127 0.000 1.037 223 N CA 1.464 54.480 53.050 -0.058 0.000 0.898 223 N CB 0.179 38.665 38.487 -0.002 0.000 1.010 223 N HN 0.420 nan 8.380 nan 0.000 0.445 224 V N -2.666 117.099 119.914 -0.249 0.000 2.599 224 V HA 0.053 4.179 4.120 0.010 0.000 0.245 224 V C 1.912 177.934 176.094 -0.119 0.000 1.046 224 V CA 1.357 63.512 62.300 -0.241 0.000 1.065 224 V CB -1.031 30.547 31.823 -0.409 0.000 0.703 224 V HN 0.010 nan 8.190 nan 0.000 0.464 225 T N 1.321 115.814 114.554 -0.103 0.000 2.803 225 T HA -0.049 4.307 4.350 0.010 0.000 0.269 225 T C 1.796 176.478 174.700 -0.029 0.000 1.052 225 T CA 1.912 63.981 62.100 -0.051 0.000 1.136 225 T CB -0.287 68.557 68.868 -0.039 0.000 0.864 225 T HN 0.298 nan 8.240 nan 0.000 0.467 226 L N 0.848 122.050 121.223 -0.035 0.000 2.034 226 L HA 0.066 4.412 4.340 0.010 0.000 0.203 226 L C 2.537 179.401 176.870 -0.010 0.000 1.074 226 L CA 1.567 56.394 54.840 -0.021 0.000 0.748 226 L CB -1.131 40.915 42.059 -0.022 0.000 0.905 226 L HN 0.122 nan 8.230 nan 0.000 0.439 227 V N -0.951 118.955 119.914 -0.013 0.000 2.427 227 V HA -0.196 3.930 4.120 0.010 0.000 0.248 227 V C 2.645 178.801 176.094 0.102 0.000 1.051 227 V CA 1.110 63.423 62.300 0.020 0.000 1.048 227 V CB -0.134 31.701 31.823 0.020 0.000 0.666 227 V HN 0.222 nan 8.190 nan 0.000 0.456 228 V N -0.560 119.391 119.914 0.061 0.000 2.379 228 V HA -0.191 3.935 4.120 0.010 0.000 0.245 228 V C 2.588 178.727 176.094 0.076 0.000 1.044 228 V CA 2.197 64.544 62.300 0.078 0.000 1.036 228 V CB -0.141 31.702 31.823 0.034 0.000 0.664 228 V HN 0.551 nan 8.190 nan 0.000 0.453 229 S N 0.108 115.838 115.700 0.050 0.000 2.383 229 S HA -0.209 4.267 4.470 0.010 0.000 0.229 229 S C 2.124 176.764 174.600 0.067 0.000 1.030 229 S CA 2.018 60.245 58.200 0.045 0.000 1.002 229 S CB -0.362 62.853 63.200 0.025 0.000 0.829 229 S HN 0.900 nan 8.310 nan 0.000 0.467 230 T N 0.591 115.207 114.554 0.103 0.000 2.857 230 T HA 0.035 4.390 4.350 0.010 0.000 0.266 230 T C 1.749 176.549 174.700 0.166 0.000 1.048 230 T CA 0.848 63.040 62.100 0.153 0.000 1.139 230 T CB -0.581 68.394 68.868 0.179 0.000 0.874 230 T HN 0.222 nan 8.240 nan 0.000 0.455 231 L N 0.807 122.148 121.223 0.196 0.000 2.081 231 L HA 0.075 4.421 4.340 0.010 0.000 0.212 231 L C 2.269 179.091 176.870 -0.080 0.000 1.080 231 L CA 1.373 56.114 54.840 -0.165 0.000 0.754 231 L CB -0.675 41.417 42.059 0.054 0.000 0.893 231 L HN 0.338 nan 8.230 nan 0.000 0.433 232 I N -0.843 119.741 120.570 0.023 0.000 2.163 232 I HA -0.258 3.918 4.170 0.010 0.000 0.240 232 I C 2.475 178.623 176.117 0.052 0.000 1.081 232 I CA 1.143 62.468 61.300 0.041 0.000 1.353 232 I CB -0.482 37.544 38.000 0.043 0.000 1.054 232 I HN 0.332 nan 8.210 nan 0.000 0.407 233 A N -0.402 122.458 122.820 0.067 0.000 2.139 233 A HA -0.317 4.008 4.320 0.010 0.000 0.221 233 A C 2.027 179.710 177.584 0.166 0.000 1.159 233 A CA 2.155 54.264 52.037 0.120 0.000 0.662 233 A CB -1.046 18.015 19.000 0.103 0.000 0.796 233 A HN 0.651 nan 8.150 nan 0.000 0.463 234 H N -1.228 117.787 119.070 -0.091 0.000 2.520 234 H HA 0.238 4.800 4.556 0.010 0.000 0.279 234 H C 1.610 176.861 175.328 -0.127 0.000 0.990 234 H CA 0.931 56.852 56.048 -0.211 0.000 1.288 234 H CB -0.058 29.368 29.762 -0.561 0.000 1.446 234 H HN 0.409 nan 8.280 nan 0.000 0.538 235 I N 0.316 120.885 120.570 -0.003 0.000 2.353 235 I HA -0.145 4.031 4.170 0.010 0.000 0.248 235 I C 2.629 178.743 176.117 -0.005 0.000 1.119 235 I CA 0.796 62.118 61.300 0.038 0.000 1.417 235 I CB -0.360 37.702 38.000 0.103 0.000 1.078 235 I HN 0.409 nan 8.210 nan 0.000 0.421 236 A N 1.085 123.921 122.820 0.026 0.000 1.917 236 A HA -0.239 4.087 4.320 0.010 0.000 0.219 236 A C 2.048 179.561 177.584 -0.118 0.000 1.182 236 A CA 1.881 53.903 52.037 -0.025 0.000 0.633 236 A CB -0.922 18.091 19.000 0.023 0.000 0.819 236 A HN 0.341 nan 8.150 nan 0.000 0.448 237 F N -0.472 119.346 119.950 -0.220 0.000 2.187 237 F HA -0.036 4.497 4.527 0.010 0.000 0.295 237 F C 2.153 177.784 175.800 -0.282 0.000 1.091 237 F CA 1.227 59.070 58.000 -0.262 0.000 1.308 237 F CB -0.901 37.910 39.000 -0.315 0.000 1.030 237 F HN 0.324 nan 8.300 nan 0.000 0.487 238 N N 0.869 119.458 118.700 -0.185 0.000 2.036 238 N HA -0.224 4.522 4.740 0.010 0.000 0.195 238 N C 1.821 177.277 175.510 -0.090 0.000 1.037 238 N CA 1.887 54.847 53.050 -0.150 0.000 0.855 238 N CB -0.337 38.113 38.487 -0.063 0.000 1.033 238 N HN 0.211 nan 8.380 nan 0.000 0.423 239 I N -0.289 120.234 120.570 -0.079 0.000 2.226 239 I HA -0.223 3.953 4.170 0.010 0.000 0.245 239 I C 2.093 178.138 176.117 -0.121 0.000 1.100 239 I CA 0.506 61.756 61.300 -0.083 0.000 1.374 239 I CB -0.247 37.714 38.000 -0.065 0.000 1.057 239 I HN 0.267 nan 8.210 nan 0.000 0.413 240 L N 0.269 121.393 121.223 -0.164 0.000 2.043 240 L HA -0.221 4.125 4.340 0.010 0.000 0.212 240 L C 2.325 179.092 176.870 -0.173 0.000 1.075 240 L CA 1.878 56.599 54.840 -0.197 0.000 0.752 240 L CB -0.378 41.496 42.059 -0.309 0.000 0.891 240 L HN -0.004 nan 8.230 nan 0.000 0.432 241 V N -0.769 119.048 119.914 -0.161 0.000 2.407 241 V HA -0.178 3.948 4.120 0.010 0.000 0.245 241 V C 2.276 178.250 176.094 -0.200 0.000 1.041 241 V CA 1.529 63.730 62.300 -0.166 0.000 1.040 241 V CB -0.502 31.245 31.823 -0.127 0.000 0.671 241 V HN 0.532 nan 8.190 nan 0.000 0.455 242 E N -0.572 119.530 120.200 -0.164 0.000 2.533 242 E HA -0.141 4.215 4.350 0.010 0.000 0.201 242 E C 1.715 178.222 176.600 -0.155 0.000 1.097 242 E CA 0.855 57.156 56.400 -0.165 0.000 0.887 242 E CB 0.165 29.798 29.700 -0.111 0.000 0.855 242 E HN 0.528 nan 8.360 nan 0.000 0.540 243 T N -0.333 114.132 114.554 -0.148 0.000 3.071 243 T HA 0.092 4.448 4.350 0.010 0.000 0.239 243 T C 0.980 175.614 174.700 -0.109 0.000 0.997 243 T CA -0.097 61.933 62.100 -0.117 0.000 1.134 243 T CB 0.189 68.995 68.868 -0.103 0.000 0.928 243 T HN 0.104 nan 8.240 nan 0.000 0.453 244 N N 1.997 120.631 118.700 -0.111 0.000 2.843 244 N HA 0.244 4.990 4.740 0.010 0.000 0.284 244 N C -1.307 174.130 175.510 -0.121 0.000 1.274 244 N CA 0.140 53.151 53.050 -0.066 0.000 1.045 244 N CB 0.277 38.760 38.487 -0.006 0.000 1.370 244 N HN 0.170 nan 8.380 nan 0.000 0.525 245 L N 1.075 122.170 121.223 -0.214 0.000 2.592 245 L HA 0.424 4.770 4.340 0.010 0.000 0.258 245 L C -2.379 174.291 176.870 -0.333 0.000 0.926 245 L CA -1.701 52.903 54.840 -0.395 0.000 0.885 245 L CB 2.480 44.211 42.059 -0.547 0.000 1.380 245 L HN -0.003 nan 8.230 nan 0.000 0.415 246 P HA 0.248 nan 4.420 nan 0.000 0.276 246 P C -0.995 176.174 177.300 -0.218 0.000 1.261 246 P CA -0.572 62.402 63.100 -0.210 0.000 0.800 246 P CB 0.666 32.307 31.700 -0.098 0.000 1.066 247 K N 1.109 121.429 120.400 -0.133 0.000 2.278 247 K HA 0.124 4.450 4.320 0.010 0.000 0.237 247 K C 0.619 177.133 176.600 -0.143 0.000 1.229 247 K CA 0.137 56.343 56.287 -0.134 0.000 1.155 247 K CB -1.341 31.107 32.500 -0.087 0.000 1.590 247 K HN 0.545 nan 8.250 nan 0.000 0.290 248 T N -0.464 113.943 114.554 -0.244 0.000 2.937 248 T HA 0.103 4.459 4.350 0.010 0.000 0.316 248 T C -1.070 173.453 174.700 -0.296 0.000 1.079 248 T CA -0.840 61.031 62.100 -0.382 0.000 1.131 248 T CB 0.748 69.054 68.868 -0.937 0.000 1.000 248 T HN 0.249 nan 8.240 nan 0.000 0.549 249 P HA 0.186 nan 4.420 nan 0.000 0.261 249 P C -0.325 177.007 177.300 0.052 0.000 1.268 249 P CA -0.121 62.966 63.100 -0.022 0.000 0.833 249 P CB -0.194 31.548 31.700 0.069 0.000 1.231 250 Y N -1.463 118.861 120.300 0.040 0.000 2.732 250 Y HA 0.786 5.342 4.550 0.010 0.000 0.327 250 Y C 0.101 176.032 175.900 0.051 0.000 1.162 250 Y CA -2.195 55.929 58.100 0.040 0.000 1.238 250 Y CB 0.080 38.560 38.460 0.034 0.000 1.443 250 Y HN -0.328 nan 8.280 nan 0.000 0.584 251 M N 2.372 122.128 119.600 0.260 0.000 2.167 251 M HA 0.393 4.879 4.480 0.010 0.000 0.333 251 M C -0.822 175.682 176.300 0.340 0.000 1.030 251 M CA -0.408 55.014 55.300 0.204 0.000 0.963 251 M CB 1.108 33.843 32.600 0.225 0.000 1.589 251 M HN 0.848 nan 8.290 nan 0.000 0.431 252 T N 2.551 117.264 114.554 0.266 0.000 2.795 252 T HA 0.052 4.408 4.350 0.010 0.000 0.314 252 T C 0.633 175.740 174.700 0.678 0.000 1.069 252 T CA -0.137 62.205 62.100 0.403 0.000 1.071 252 T CB 0.326 69.338 68.868 0.241 0.000 0.988 252 T HN 0.707 nan 8.240 nan 0.000 0.543 253 Y N 1.915 122.642 120.300 0.711 0.000 2.109 253 Y HA -0.091 4.465 4.550 0.010 0.000 0.285 253 Y C 2.712 178.875 175.900 0.437 0.000 1.131 253 Y CA 2.207 60.809 58.100 0.837 0.000 1.121 253 Y CB -1.177 37.823 38.460 0.899 0.000 0.987 253 Y HN 0.762 nan 8.280 nan 0.000 0.495 254 T N -0.785 114.016 114.554 0.411 0.000 3.025 254 T HA -0.067 4.289 4.350 0.010 0.000 0.270 254 T C 1.970 176.724 174.700 0.091 0.000 1.126 254 T CA 0.915 63.130 62.100 0.193 0.000 1.105 254 T CB -0.885 68.192 68.868 0.349 0.000 0.884 254 T HN 0.538 nan 8.240 nan 0.000 0.522 255 G N 1.069 109.954 108.800 0.142 0.000 2.396 255 G HA2 0.177 4.143 3.960 0.010 0.000 0.214 255 G HA3 0.177 4.143 3.960 0.010 0.000 0.214 255 G C 1.719 176.686 174.900 0.111 0.000 1.166 255 G CA 0.520 45.679 45.100 0.098 0.000 0.793 255 G HN 0.588 nan 8.290 nan 0.000 0.533 256 A N 1.662 124.539 122.820 0.094 0.000 1.832 256 A HA 0.070 4.396 4.320 0.010 0.000 0.214 256 A C 2.364 179.949 177.584 0.003 0.000 1.204 256 A CA 1.395 53.469 52.037 0.062 0.000 0.606 256 A CB -0.642 18.319 19.000 -0.065 0.000 0.849 256 A HN 0.742 nan 8.150 nan 0.000 0.445 257 I N -2.708 117.743 120.570 -0.198 0.000 3.164 257 I HA -0.039 4.137 4.170 0.010 0.000 0.278 257 I C 1.626 177.710 176.117 -0.055 0.000 1.320 257 I CA 1.185 62.362 61.300 -0.205 0.000 1.422 257 I CB -0.111 37.679 38.000 -0.350 0.000 1.066 257 I HN 0.316 nan 8.210 nan 0.000 0.503 258 I N -0.471 120.117 120.570 0.030 0.000 3.645 258 I HA -0.025 4.151 4.170 0.010 0.000 0.300 258 I C 1.811 178.056 176.117 0.213 0.000 1.260 258 I CA 0.349 61.701 61.300 0.088 0.000 1.365 258 I CB 0.288 38.313 38.000 0.042 0.000 1.077 258 I HN 0.332 nan 8.210 nan 0.000 0.439 259 F N 0.409 120.416 119.950 0.095 0.000 2.505 259 F HA 0.057 4.590 4.527 0.011 0.000 0.289 259 F C 2.171 178.051 175.800 0.133 0.000 1.101 259 F CA 0.783 58.908 58.000 0.209 0.000 1.446 259 F CB 0.002 39.085 39.000 0.138 0.000 1.123 259 F HN -0.145 nan 8.300 nan 0.000 0.564 260 M N 0.248 119.851 119.600 0.006 0.000 2.108 260 M HA -0.203 4.283 4.480 0.010 0.000 0.261 260 M C 2.042 178.191 176.300 -0.252 0.000 1.066 260 M CA 1.851 57.043 55.300 -0.179 0.000 1.107 260 M CB -0.469 31.999 32.600 -0.220 0.000 1.356 260 M HN 0.223 nan 8.290 nan 0.000 0.406 261 I N -0.842 119.626 120.570 -0.169 0.000 2.756 261 I HA -0.294 3.882 4.170 0.010 0.000 0.262 261 I C 1.677 177.697 176.117 -0.161 0.000 1.225 261 I CA 0.938 62.133 61.300 -0.175 0.000 1.472 261 I CB -0.459 37.448 38.000 -0.155 0.000 1.094 261 I HN 0.263 nan 8.210 nan 0.000 0.454 262 Y N 0.043 120.232 120.300 -0.185 0.000 2.421 262 Y HA -0.157 4.399 4.550 0.009 0.000 0.292 262 Y C 2.119 178.001 175.900 -0.031 0.000 1.136 262 Y CA 0.889 58.879 58.100 -0.184 0.000 1.255 262 Y CB -0.033 38.297 38.460 -0.217 0.000 0.991 262 Y HN 0.079 nan 8.280 nan 0.000 0.552 263 L N -2.094 119.199 121.223 0.117 0.000 2.209 263 L HA -0.062 4.284 4.340 0.010 0.000 0.207 263 L C 1.501 178.646 176.870 0.457 0.000 1.094 263 L CA 1.182 56.171 54.840 0.248 0.000 0.790 263 L CB -1.295 40.873 42.059 0.182 0.000 0.932 263 L HN 0.080 nan 8.230 nan 0.000 0.447 264 F N -2.162 117.819 119.950 0.052 0.000 2.771 264 F HA -0.064 4.469 4.527 0.010 0.000 0.299 264 F C 1.773 177.564 175.800 -0.015 0.000 1.177 264 F CA 0.129 58.104 58.000 -0.041 0.000 1.450 264 F CB -0.953 38.019 39.000 -0.046 0.000 1.114 264 F HN 0.103 nan 8.300 nan 0.000 0.587 265 Y N -2.869 117.543 120.300 0.186 0.000 2.559 265 Y HA 0.011 4.567 4.550 0.010 0.000 0.279 265 Y C 2.181 178.226 175.900 0.242 0.000 1.117 265 Y CA 0.120 58.310 58.100 0.150 0.000 1.263 265 Y CB -0.546 37.946 38.460 0.053 0.000 1.230 265 Y HN -0.038 nan 8.280 nan 0.000 0.528 266 F N 0.639 120.744 119.950 0.258 0.000 2.051 266 F HA -0.198 4.336 4.527 0.012 0.000 0.296 266 F C 2.495 178.404 175.800 0.183 0.000 1.122 266 F CA 1.859 59.969 58.000 0.183 0.000 1.201 266 F CB -0.904 38.171 39.000 0.124 0.000 0.978 266 F HN -0.106 nan 8.300 nan 0.000 0.472 267 V N -0.377 119.635 119.914 0.164 0.000 2.490 267 V HA -0.107 4.019 4.120 0.010 0.000 0.250 267 V C 2.385 178.658 176.094 0.297 0.000 1.061 267 V CA 1.516 63.882 62.300 0.111 0.000 1.064 267 V CB -1.940 29.971 31.823 0.147 0.000 0.670 267 V HN 0.389 nan 8.190 nan 0.000 0.461 268 A N 0.476 123.560 122.820 0.440 0.000 1.884 268 A HA -0.178 4.147 4.320 0.010 0.000 0.219 268 A C 2.435 180.185 177.584 0.277 0.000 1.197 268 A CA 2.679 55.048 52.037 0.553 0.000 0.637 268 A CB -1.191 18.061 19.000 0.419 0.000 0.827 268 A HN 0.532 nan 8.150 nan 0.000 0.450 269 V N 0.073 120.081 119.914 0.156 0.000 2.626 269 V HA -0.184 3.942 4.120 0.010 0.000 0.252 269 V C 2.355 178.452 176.094 0.005 0.000 1.067 269 V CA 1.349 63.694 62.300 0.076 0.000 1.081 269 V CB -0.578 31.287 31.823 0.071 0.000 0.686 269 V HN 0.482 nan 8.190 nan 0.000 0.468 270 I N -0.140 120.376 120.570 -0.090 0.000 2.072 270 I HA -0.170 4.005 4.170 0.010 0.000 0.235 270 I C 2.591 178.711 176.117 0.005 0.000 1.058 270 I CA 1.469 62.702 61.300 -0.111 0.000 1.320 270 I CB -1.309 36.578 38.000 -0.189 0.000 1.047 270 I HN 0.384 nan 8.210 nan 0.000 0.397 271 E N 1.118 121.340 120.200 0.037 0.000 2.082 271 E HA -0.259 4.096 4.350 0.010 0.000 0.215 271 E C 2.167 178.802 176.600 0.059 0.000 1.048 271 E CA 3.131 59.533 56.400 0.003 0.000 0.869 271 E CB -0.392 29.255 29.700 -0.088 0.000 0.773 271 E HN 0.361 nan 8.360 nan 0.000 0.466 272 V N -1.099 118.900 119.914 0.141 0.000 2.568 272 V HA -0.177 3.949 4.120 0.010 0.000 0.253 272 V C 2.262 178.520 176.094 0.273 0.000 1.072 272 V CA 2.343 64.761 62.300 0.196 0.000 1.084 272 V CB -1.154 30.785 31.823 0.194 0.000 0.676 272 V HN 0.108 nan 8.190 nan 0.000 0.469 273 T N -0.623 114.070 114.554 0.232 0.000 3.014 273 T HA 0.087 4.443 4.350 0.010 0.000 0.263 273 T C 1.802 176.583 174.700 0.135 0.000 1.078 273 T CA 1.370 63.614 62.100 0.239 0.000 1.135 273 T CB 0.418 69.396 68.868 0.184 0.000 0.895 273 T HN 0.348 nan 8.240 nan 0.000 0.480 274 V N 1.156 121.126 119.914 0.094 0.000 2.725 274 V HA 0.084 4.210 4.120 0.010 0.000 0.247 274 V C 2.014 178.140 176.094 0.052 0.000 1.058 274 V CA 0.874 63.215 62.300 0.069 0.000 1.080 274 V CB -0.118 31.720 31.823 0.024 0.000 0.713 274 V HN 0.389 nan 8.190 nan 0.000 0.465 275 Q N -0.860 118.966 119.800 0.044 0.000 2.362 275 Q HA -0.158 4.188 4.340 0.010 0.000 0.210 275 Q C 0.990 177.052 176.000 0.102 0.000 0.924 275 Q CA 0.829 56.649 55.803 0.029 0.000 0.982 275 Q CB -0.112 28.631 28.738 0.008 0.000 1.028 275 Q HN 0.840 nan 8.270 nan 0.000 0.482 276 H N -1.864 117.175 119.070 -0.053 0.000 1.719 276 H HA 0.002 4.559 4.556 0.003 0.000 0.154 276 H C -0.494 174.782 175.328 -0.088 0.000 1.014 276 H CA -0.096 55.879 56.048 -0.121 0.000 1.028 276 H CB -0.065 29.512 29.762 -0.309 0.000 0.866 276 H HN 0.257 nan 8.280 nan 0.000 0.314 277 Y N 1.437 121.649 120.300 -0.147 0.000 3.127 277 Y HA 0.305 4.861 4.550 0.011 0.000 0.387 277 Y C 0.206 176.030 175.900 -0.127 0.000 1.029 277 Y CA 0.464 58.467 58.100 -0.161 0.000 1.905 277 Y CB -0.322 38.087 38.460 -0.086 0.000 2.007 277 Y HN 0.354 nan 8.280 nan 0.000 0.435 278 L N -0.152 120.952 121.223 -0.199 0.000 4.368 278 L HA 0.201 4.547 4.340 0.010 0.000 0.430 278 L C 0.907 177.669 176.870 -0.181 0.000 1.098 278 L CA 0.199 54.933 54.840 -0.177 0.000 1.557 278 L CB 0.188 42.200 42.059 -0.078 0.000 1.638 278 L HN 0.077 nan 8.230 nan 0.000 0.622 279 K N -1.052 119.218 120.400 -0.216 0.000 2.440 279 K HA 0.195 4.521 4.320 0.010 0.000 0.207 279 K C 1.366 177.818 176.600 -0.247 0.000 1.112 279 K CA 0.990 57.166 56.287 -0.184 0.000 1.036 279 K CB 0.929 33.362 32.500 -0.111 0.000 0.935 279 K HN 0.205 nan 8.250 nan 0.000 0.564 280 V N -1.377 118.320 119.914 -0.361 0.000 2.949 280 V HA 0.184 4.310 4.120 0.010 0.000 0.245 280 V C 0.318 176.231 176.094 -0.302 0.000 1.086 280 V CA 0.009 62.105 62.300 -0.340 0.000 1.097 280 V CB 0.048 31.620 31.823 -0.418 0.000 0.762 280 V HN -0.020 nan 8.190 nan 0.000 0.470 281 E N 1.985 121.957 120.200 -0.380 0.000 2.324 281 E HA 0.228 4.583 4.350 0.010 0.000 0.271 281 E C 0.201 176.667 176.600 -0.223 0.000 1.028 281 E CA 0.196 56.391 56.400 -0.340 0.000 0.890 281 E CB 1.351 30.774 29.700 -0.462 0.000 1.004 281 E HN 0.367 nan 8.360 nan 0.000 0.431 282 S N 3.133 118.731 115.700 -0.169 0.000 3.870 282 S HA -0.052 4.424 4.470 0.010 0.000 0.198 282 S C 0.576 175.111 174.600 -0.109 0.000 1.336 282 S CA 0.298 58.423 58.200 -0.124 0.000 1.049 282 S CB -0.392 62.748 63.200 -0.099 0.000 1.412 282 S HN 0.377 nan 8.310 nan 0.000 0.448 283 Q N 0.845 120.574 119.800 -0.118 0.000 3.007 283 Q HA 0.210 4.556 4.340 0.010 0.000 0.321 283 Q C -2.680 173.263 176.000 -0.095 0.000 0.784 283 Q CA -1.214 54.531 55.803 -0.097 0.000 0.990 283 Q CB 0.697 29.379 28.738 -0.094 0.000 1.493 283 Q HN 0.152 nan 8.270 nan 0.000 0.382 284 P HA -0.068 nan 4.420 nan 0.000 0.229 284 P C 1.074 178.328 177.300 -0.077 0.000 1.150 284 P CA 1.379 64.430 63.100 -0.082 0.000 0.765 284 P CB 0.138 31.795 31.700 -0.071 0.000 0.783 285 A N -0.270 122.506 122.820 -0.072 0.000 1.958 285 A HA -0.277 4.049 4.320 0.010 0.000 0.221 285 A C 2.355 179.893 177.584 -0.078 0.000 1.178 285 A CA 2.063 54.059 52.037 -0.069 0.000 0.642 285 A CB -0.800 18.162 19.000 -0.063 0.000 0.816 285 A HN 0.082 nan 8.150 nan 0.000 0.453 286 R N -1.230 119.221 120.500 -0.081 0.000 2.105 286 R HA 0.325 4.671 4.340 0.010 0.000 0.214 286 R C 2.356 178.597 176.300 -0.099 0.000 1.091 286 R CA 1.252 57.300 56.100 -0.086 0.000 1.007 286 R CB -0.717 29.536 30.300 -0.078 0.000 0.912 286 R HN 0.390 nan 8.270 nan 0.000 0.450 287 A N 0.726 123.490 122.820 -0.094 0.000 1.842 287 A HA -0.139 4.187 4.320 0.010 0.000 0.217 287 A C 1.970 179.483 177.584 -0.119 0.000 1.206 287 A CA 2.004 53.983 52.037 -0.095 0.000 0.630 287 A CB -1.326 17.628 19.000 -0.076 0.000 0.839 287 A HN 0.395 nan 8.150 nan 0.000 0.447 288 A N -1.007 121.748 122.820 -0.109 0.000 2.236 288 A HA 0.312 4.638 4.320 0.010 0.000 0.214 288 A C 1.844 179.339 177.584 -0.149 0.000 1.287 288 A CA 1.296 53.254 52.037 -0.131 0.000 0.909 288 A CB -0.619 18.319 19.000 -0.104 0.000 0.839 288 A HN 0.558 nan 8.150 nan 0.000 0.486 289 S N -0.998 114.614 115.700 -0.147 0.000 2.566 289 S HA 0.113 4.589 4.470 0.010 0.000 0.234 289 S C 1.727 176.213 174.600 -0.191 0.000 1.075 289 S CA 0.476 58.586 58.200 -0.151 0.000 0.926 289 S CB -0.265 62.865 63.200 -0.117 0.000 0.811 289 S HN 0.486 nan 8.310 nan 0.000 0.518 290 I N 1.532 121.983 120.570 -0.198 0.000 2.133 290 I HA -0.152 4.024 4.170 0.010 0.000 0.238 290 I C 2.451 178.342 176.117 -0.376 0.000 1.074 290 I CA 1.517 62.667 61.300 -0.250 0.000 1.342 290 I CB -0.719 37.157 38.000 -0.208 0.000 1.053 290 I HN 0.273 nan 8.210 nan 0.000 0.404 291 T N 0.460 114.793 114.554 -0.369 0.000 2.751 291 T HA -0.263 4.093 4.350 0.010 0.000 0.268 291 T C 2.054 176.409 174.700 -0.576 0.000 1.045 291 T CA 1.327 63.136 62.100 -0.486 0.000 1.142 291 T CB -0.267 68.411 68.868 -0.316 0.000 0.851 291 T HN 0.145 nan 8.240 nan 0.000 0.474 292 R N 0.744 120.984 120.500 -0.433 0.000 2.073 292 R HA 0.189 4.535 4.340 0.010 0.000 0.229 292 R C 2.599 178.646 176.300 -0.421 0.000 1.120 292 R CA 1.494 57.347 56.100 -0.412 0.000 0.967 292 R CB -1.048 29.087 30.300 -0.275 0.000 0.862 292 R HN 0.442 nan 8.270 nan 0.000 0.436 293 A N 0.085 122.674 122.820 -0.385 0.000 1.855 293 A HA -0.124 4.202 4.320 0.010 0.000 0.215 293 A C 2.326 179.625 177.584 -0.474 0.000 1.191 293 A CA 1.873 53.704 52.037 -0.343 0.000 0.613 293 A CB -0.772 18.065 19.000 -0.271 0.000 0.829 293 A HN 0.353 nan 8.150 nan 0.000 0.442 294 S N 0.082 115.338 115.700 -0.739 0.000 2.393 294 S HA -0.307 4.169 4.470 0.010 0.000 0.235 294 S C 1.851 175.889 174.600 -0.936 0.000 1.061 294 S CA 2.053 59.511 58.200 -1.237 0.000 1.129 294 S CB -0.519 61.368 63.200 -2.188 0.000 1.011 294 S HN 0.665 nan 8.310 nan 0.000 0.436 295 R N -0.005 120.017 120.500 -0.797 0.000 2.388 295 R HA -0.047 4.299 4.340 0.010 0.000 0.233 295 R C 1.151 177.357 176.300 -0.157 0.000 1.156 295 R CA 0.815 56.678 56.100 -0.394 0.000 1.036 295 R CB -0.213 29.662 30.300 -0.708 0.000 0.847 295 R HN 0.357 nan 8.270 nan 0.000 0.483 296 I N -1.570 118.869 120.570 -0.218 0.000 3.873 296 I HA 0.128 4.304 4.170 0.010 0.000 0.284 296 I C 2.064 178.138 176.117 -0.071 0.000 1.186 296 I CA 0.509 61.746 61.300 -0.105 0.000 1.362 296 I CB -1.030 36.912 38.000 -0.097 0.000 1.432 296 I HN -0.000 nan 8.210 nan 0.000 0.454 297 A N 0.671 123.435 122.820 -0.094 0.000 1.933 297 A HA -0.165 4.161 4.320 0.010 0.000 0.218 297 A C 2.260 179.903 177.584 0.099 0.000 1.175 297 A CA 1.382 53.418 52.037 -0.002 0.000 0.628 297 A CB -0.893 18.097 19.000 -0.016 0.000 0.814 297 A HN 0.311 nan 8.150 nan 0.000 0.444 298 F N 0.166 119.933 119.950 -0.305 0.000 2.000 298 F HA -0.102 4.432 4.527 0.012 0.000 0.295 298 F C -0.329 175.296 175.800 -0.291 0.000 1.159 298 F CA 1.249 58.986 58.000 -0.439 0.000 1.171 298 F CB -1.092 37.500 39.000 -0.679 0.000 0.971 298 F HN 0.151 nan 8.300 nan 0.000 0.479 299 P HA -0.101 nan 4.420 nan 0.000 0.231 299 P C 1.192 178.633 177.300 0.235 0.000 1.158 299 P CA 0.862 64.030 63.100 0.113 0.000 0.763 299 P CB 0.047 31.757 31.700 0.018 0.000 0.805 300 V N -1.189 118.820 119.914 0.159 0.000 2.436 300 V HA -0.102 4.024 4.120 0.010 0.000 0.240 300 V C 2.280 178.500 176.094 0.210 0.000 1.040 300 V CA 1.050 63.445 62.300 0.158 0.000 1.052 300 V CB -0.707 31.165 31.823 0.082 0.000 0.707 300 V HN -0.131 nan 8.190 nan 0.000 0.469 301 V N 0.046 120.077 119.914 0.195 0.000 2.453 301 V HA -0.292 3.834 4.120 0.010 0.000 0.252 301 V C 2.085 178.467 176.094 0.481 0.000 1.068 301 V CA 2.467 64.909 62.300 0.236 0.000 1.070 301 V CB -0.746 31.137 31.823 0.102 0.000 0.664 301 V HN 0.551 nan 8.190 nan 0.000 0.461 302 F N 0.465 120.742 119.950 0.546 0.000 1.990 302 F HA -0.194 4.340 4.527 0.011 0.000 0.294 302 F C 2.208 178.174 175.800 0.277 0.000 1.177 302 F CA 2.058 60.420 58.000 0.604 0.000 1.167 302 F CB -0.772 38.691 39.000 0.772 0.000 0.971 302 F HN 0.071 nan 8.300 nan 0.000 0.483 303 L N -0.112 121.318 121.223 0.345 0.000 2.283 303 L HA -0.245 4.101 4.340 0.010 0.000 0.217 303 L C 2.029 178.919 176.870 0.034 0.000 1.104 303 L CA 1.509 56.425 54.840 0.127 0.000 0.772 303 L CB -0.441 41.747 42.059 0.215 0.000 0.899 303 L HN 0.456 nan 8.230 nan 0.000 0.439 304 L N -0.966 120.305 121.223 0.080 0.000 2.102 304 L HA 0.076 4.422 4.340 0.010 0.000 0.202 304 L C 2.545 179.419 176.870 0.006 0.000 1.076 304 L CA 1.458 56.326 54.840 0.046 0.000 0.761 304 L CB -0.355 41.749 42.059 0.075 0.000 0.921 304 L HN 0.216 nan 8.230 nan 0.000 0.444 305 A N -0.545 122.283 122.820 0.014 0.000 1.969 305 A HA -0.201 4.125 4.320 0.010 0.000 0.218 305 A C 2.001 179.505 177.584 -0.134 0.000 1.169 305 A CA 1.845 53.864 52.037 -0.030 0.000 0.635 305 A CB -0.862 18.149 19.000 0.019 0.000 0.810 305 A HN 0.560 nan 8.150 nan 0.000 0.445 306 N N -0.252 118.294 118.700 -0.257 0.000 2.205 306 N HA -0.090 4.656 4.740 0.010 0.000 0.186 306 N C 1.474 176.898 175.510 -0.143 0.000 1.015 306 N CA 1.410 54.281 53.050 -0.298 0.000 0.862 306 N CB -0.305 37.911 38.487 -0.451 0.000 0.986 306 N HN 0.553 nan 8.380 nan 0.000 0.429 307 I N 0.212 120.729 120.570 -0.088 0.000 2.202 307 I HA -0.213 3.963 4.170 0.010 0.000 0.242 307 I C 1.533 177.665 176.117 0.025 0.000 1.091 307 I CA 0.573 61.857 61.300 -0.027 0.000 1.368 307 I CB -0.097 37.888 38.000 -0.024 0.000 1.058 307 I HN 0.158 nan 8.210 nan 0.000 0.410 308 I N 0.062 120.633 120.570 0.001 0.000 2.208 308 I HA -0.287 3.889 4.170 0.010 0.000 0.245 308 I C 2.501 178.675 176.117 0.095 0.000 1.097 308 I CA 1.678 63.004 61.300 0.044 0.000 1.363 308 I CB -1.174 36.835 38.000 0.015 0.000 1.051 308 I HN 0.238 nan 8.210 nan 0.000 0.413 309 L N 1.010 122.229 121.223 -0.007 0.000 2.023 309 L HA -0.039 4.307 4.340 0.010 0.000 0.205 309 L C 2.666 179.531 176.870 -0.009 0.000 1.073 309 L CA 2.061 56.846 54.840 -0.092 0.000 0.745 309 L CB -0.996 40.933 42.059 -0.216 0.000 0.900 309 L HN 0.195 nan 8.230 nan 0.000 0.435 310 A N -0.927 121.917 122.820 0.039 0.000 1.892 310 A HA -0.327 3.999 4.320 0.010 0.000 0.218 310 A C 2.329 179.942 177.584 0.047 0.000 1.188 310 A CA 2.204 54.235 52.037 -0.009 0.000 0.631 310 A CB -1.265 17.652 19.000 -0.137 0.000 0.822 310 A HN 0.519 nan 8.150 nan 0.000 0.447 311 F N -0.059 119.891 119.950 -0.001 0.000 2.102 311 F HA -0.148 4.385 4.527 0.010 0.000 0.298 311 F C 1.817 177.742 175.800 0.207 0.000 1.105 311 F CA 1.716 59.765 58.000 0.081 0.000 1.239 311 F CB -0.319 38.713 39.000 0.053 0.000 0.991 311 F HN 0.163 nan 8.300 nan 0.000 0.474 312 L N -0.384 121.024 121.223 0.308 0.000 2.089 312 L HA -0.256 4.090 4.340 0.010 0.000 0.213 312 L C 2.022 179.170 176.870 0.464 0.000 1.079 312 L CA 1.788 56.796 54.840 0.279 0.000 0.758 312 L CB -1.129 41.092 42.059 0.270 0.000 0.891 312 L HN 0.161 nan 8.230 nan 0.000 0.433 313 F N -2.257 117.843 119.950 0.250 0.000 2.222 313 F HA 0.017 4.550 4.527 0.010 0.000 0.285 313 F C 2.179 178.149 175.800 0.282 0.000 1.068 313 F CA 0.678 58.881 58.000 0.338 0.000 1.265 313 F CB -1.088 38.249 39.000 0.562 0.000 1.087 313 F HN -0.053 nan 8.300 nan 0.000 0.511 314 F N -0.098 119.890 119.950 0.063 0.000 2.262 314 F HA 0.239 4.772 4.527 0.010 0.000 0.292 314 F C 2.644 178.361 175.800 -0.138 0.000 1.081 314 F CA 0.634 58.586 58.000 -0.080 0.000 1.355 314 F CB -1.820 37.087 39.000 -0.155 0.000 1.069 314 F HN -0.040 nan 8.300 nan 0.000 0.506 315 G N -0.947 107.846 108.800 -0.011 0.000 2.498 315 G HA2 -0.150 3.816 3.960 0.010 0.000 0.219 315 G HA3 -0.150 3.816 3.960 0.010 0.000 0.219 315 G C 0.328 174.990 174.900 -0.397 0.000 1.119 315 G CA 0.443 45.377 45.100 -0.278 0.000 0.766 315 G HN 0.262 nan 8.290 nan 0.000 0.552 316 F N 0.000 119.670 119.950 -0.466 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.817 58.000 -0.305 0.000 1.383 316 F CB 0.000 38.822 39.000 -0.296 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574