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 3ei0_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYAANVTL 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 0.000 177.233 177.300 -0.111 0.000 1.155 7 P CA 0.000 63.158 63.100 0.097 0.000 0.800 7 P CB 0.000 31.766 31.700 0.110 0.000 0.726 8 P HA 0.150 nan 4.420 nan 0.000 0.270 8 P C -2.338 174.461 177.300 -0.835 0.000 1.223 8 P CA -1.068 61.245 63.100 -1.313 0.000 0.785 8 P CB -0.347 30.930 31.700 -0.704 0.000 0.923 9 P HA 0.218 nan 4.420 nan 0.000 0.276 9 P C -0.008 177.107 177.300 -0.309 0.000 1.253 9 P CA 0.040 62.881 63.100 -0.431 0.000 0.766 9 P CB 0.369 31.880 31.700 -0.314 0.000 0.845 10 I N 2.875 123.329 120.570 -0.193 0.000 2.483 10 I HA 0.164 4.339 4.170 0.009 0.000 0.291 10 I C 1.236 177.291 176.117 -0.104 0.000 1.112 10 I CA -0.107 61.109 61.300 -0.138 0.000 1.350 10 I CB 0.238 38.180 38.000 -0.097 0.000 1.419 10 I HN 0.380 nan 8.210 nan 0.000 0.523 11 A N 5.865 128.625 122.820 -0.100 0.000 2.378 11 A HA 0.430 4.755 4.320 0.009 0.000 0.293 11 A C 0.558 178.111 177.584 -0.050 0.000 1.250 11 A CA -0.440 51.556 52.037 -0.069 0.000 0.915 11 A CB 0.591 19.551 19.000 -0.066 0.000 1.402 11 A HN 0.729 nan 8.150 nan 0.000 0.502 12 D N -1.349 119.029 120.400 -0.036 0.000 2.479 12 D HA 0.197 4.842 4.640 0.009 0.000 0.216 12 D C -0.185 176.100 176.300 -0.025 0.000 1.110 12 D CA 0.344 54.327 54.000 -0.029 0.000 0.841 12 D CB 0.858 41.645 40.800 -0.023 0.000 1.040 12 D HN 0.447 nan 8.370 nan 0.000 0.505 13 E N 0.106 120.291 120.200 -0.024 0.000 2.394 13 E HA 0.342 4.697 4.350 0.009 0.000 0.266 13 E C -2.668 173.921 176.600 -0.018 0.000 1.065 13 E CA -1.613 54.776 56.400 -0.019 0.000 0.885 13 E CB 0.365 30.058 29.700 -0.013 0.000 1.659 13 E HN -0.257 nan 8.360 nan 0.000 0.462 14 P HA 0.012 nan 4.420 nan 0.000 0.260 14 P C -0.332 176.971 177.300 0.005 0.000 1.185 14 P CA -0.044 63.053 63.100 -0.005 0.000 0.763 14 P CB 0.023 31.723 31.700 -0.000 0.000 0.776 15 L N 4.653 125.880 121.223 0.007 0.000 2.361 15 L HA 0.215 4.560 4.340 0.009 0.000 0.278 15 L C -0.026 176.881 176.870 0.061 0.000 1.113 15 L CA 0.683 55.544 54.840 0.034 0.000 0.849 15 L CB 0.032 42.102 42.059 0.018 0.000 1.155 15 L HN 0.216 nan 8.230 nan 0.000 0.452 16 T N 5.539 120.143 114.554 0.082 0.000 2.729 16 T HA 0.391 4.746 4.350 0.009 0.000 0.296 16 T C -0.261 174.525 174.700 0.144 0.000 0.928 16 T CA -0.283 61.870 62.100 0.090 0.000 1.045 16 T CB 0.321 69.234 68.868 0.075 0.000 0.902 16 T HN 0.422 nan 8.240 nan 0.000 0.500 17 V N 6.114 126.099 119.914 0.119 0.000 2.407 17 V HA 0.325 4.450 4.120 0.009 0.000 0.278 17 V C 0.450 176.629 176.094 0.142 0.000 1.037 17 V CA -1.052 61.339 62.300 0.150 0.000 0.900 17 V CB 0.997 32.842 31.823 0.038 0.000 0.983 17 V HN 0.755 nan 8.190 nan 0.000 0.459 18 N N 3.457 122.270 118.700 0.188 0.000 2.426 18 N HA 0.379 5.124 4.740 0.009 0.000 0.257 18 N C 0.133 175.747 175.510 0.173 0.000 1.002 18 N CA -0.175 52.969 53.050 0.157 0.000 0.942 18 N CB 2.082 40.654 38.487 0.142 0.000 1.112 18 N HN 0.835 nan 8.380 nan 0.000 0.499 19 T N -1.170 113.485 114.554 0.168 0.000 2.936 19 T HA 0.841 5.196 4.350 0.009 0.000 0.282 19 T C 0.448 175.302 174.700 0.257 0.000 1.003 19 T CA -1.005 61.218 62.100 0.204 0.000 1.005 19 T CB 2.118 71.120 68.868 0.223 0.000 1.097 19 T HN 0.460 nan 8.240 nan 0.000 0.532 20 G N 0.443 109.409 108.800 0.277 0.000 2.289 20 G HA2 0.468 4.433 3.960 0.009 0.000 0.315 20 G HA3 0.468 4.433 3.960 0.009 0.000 0.315 20 G C -1.364 173.719 174.900 0.305 0.000 1.587 20 G CA -0.938 44.358 45.100 0.327 0.000 0.949 20 G HN 0.859 nan 8.290 nan 0.000 0.626 21 I N 2.237 123.002 120.570 0.325 0.000 2.330 21 I HA 0.277 4.452 4.170 0.009 0.000 0.289 21 I C -0.838 175.591 176.117 0.520 0.000 1.001 21 I CA -0.919 60.605 61.300 0.374 0.000 1.193 21 I CB 1.758 39.876 38.000 0.196 0.000 1.345 21 I HN 0.576 nan 8.210 nan 0.000 0.461 22 Y N 7.627 128.148 120.300 0.369 0.000 2.595 22 Y HA 0.416 4.972 4.550 0.009 0.000 0.336 22 Y C -0.022 175.927 175.900 0.082 0.000 0.996 22 Y CA -0.640 57.632 58.100 0.286 0.000 1.260 22 Y CB 0.512 39.194 38.460 0.370 0.000 1.108 22 Y HN 0.406 nan 8.280 nan 0.000 0.509 23 L N 7.625 128.672 121.223 -0.294 0.000 2.660 23 L HA -0.112 4.233 4.340 0.009 0.000 0.272 23 L C 0.754 177.403 176.870 -0.368 0.000 1.194 23 L CA 0.829 55.427 54.840 -0.404 0.000 0.945 23 L CB 0.284 42.005 42.059 -0.564 0.000 1.212 23 L HN 0.799 nan 8.230 nan 0.000 0.490 24 I N 1.109 121.536 120.570 -0.238 0.000 3.445 24 I HA 0.132 4.308 4.170 0.009 0.000 0.288 24 I C 0.478 176.535 176.117 -0.100 0.000 1.198 24 I CA 0.394 61.607 61.300 -0.145 0.000 1.417 24 I CB 0.481 38.363 38.000 -0.196 0.000 1.205 24 I HN 0.535 nan 8.210 nan 0.000 0.448 25 E N -0.339 119.800 120.200 -0.100 0.000 2.321 25 E HA 0.472 4.827 4.350 0.009 0.000 0.278 25 E C -1.807 174.810 176.600 0.027 0.000 0.902 25 E CA -0.310 56.116 56.400 0.042 0.000 0.758 25 E CB 2.232 32.020 29.700 0.146 0.000 1.213 25 E HN -0.020 nan 8.360 nan 0.000 0.426 26 C N 3.709 123.082 119.300 0.122 0.000 2.634 26 C HA 0.950 5.415 4.460 0.009 0.000 0.313 26 C C -1.504 173.596 174.990 0.184 0.000 1.198 26 C CA -0.463 58.552 59.018 -0.004 0.000 1.605 26 C CB 0.026 27.754 27.740 -0.021 0.000 2.196 26 C HN 0.759 nan 8.230 nan 0.000 0.486 27 Y N -1.164 119.153 120.300 0.029 0.000 2.932 27 Y HA 0.484 5.039 4.550 0.008 0.000 0.384 27 Y C 0.080 175.999 175.900 0.031 0.000 1.193 27 Y CA -0.637 57.463 58.100 -0.000 0.000 1.161 27 Y CB -0.156 38.289 38.460 -0.026 0.000 1.500 27 Y HN 0.560 nan 8.280 nan 0.000 0.463 28 S N 0.432 116.269 115.700 0.227 0.000 3.628 28 S HA -0.226 4.249 4.470 0.009 0.000 0.373 28 S C -0.470 174.200 174.600 0.117 0.000 0.968 28 S CA 0.814 59.114 58.200 0.167 0.000 1.215 28 S CB -1.230 62.102 63.200 0.220 0.000 0.912 28 S HN 0.824 nan 8.310 nan 0.000 0.495 29 L N 1.780 123.070 121.223 0.112 0.000 2.385 29 L HA 0.321 4.666 4.340 0.009 0.000 0.281 29 L C 0.185 177.154 176.870 0.165 0.000 1.106 29 L CA -0.092 54.807 54.840 0.099 0.000 0.856 29 L CB 0.533 42.530 42.059 -0.104 0.000 1.186 29 L HN 0.198 nan 8.230 nan 0.000 0.453 30 D N 2.876 123.376 120.400 0.166 0.000 2.443 30 D HA 0.146 4.791 4.640 0.009 0.000 0.221 30 D C 0.614 177.050 176.300 0.225 0.000 1.097 30 D CA -0.263 53.841 54.000 0.173 0.000 0.865 30 D CB 1.154 42.031 40.800 0.128 0.000 1.034 30 D HN 0.610 nan 8.370 nan 0.000 0.511 31 D N 2.056 122.634 120.400 0.296 0.000 2.149 31 D HA -0.167 4.478 4.640 0.009 0.000 0.198 31 D C 1.667 178.136 176.300 0.282 0.000 0.990 31 D CA 0.905 55.160 54.000 0.424 0.000 0.839 31 D CB 0.383 41.483 40.800 0.501 0.000 0.948 31 D HN 0.257 nan 8.370 nan 0.000 0.460 32 K N 0.447 120.932 120.400 0.142 0.000 2.009 32 K HA -0.029 4.296 4.320 0.009 0.000 0.210 32 K C 1.808 178.465 176.600 0.096 0.000 1.049 32 K CA 1.257 57.580 56.287 0.060 0.000 0.929 32 K CB -0.336 32.182 32.500 0.030 0.000 0.714 32 K HN 0.161 nan 8.250 nan 0.000 0.440 33 A N 0.553 123.443 122.820 0.117 0.000 2.308 33 A HA 0.051 4.376 4.320 0.009 0.000 0.217 33 A C -0.129 177.539 177.584 0.139 0.000 1.216 33 A CA 0.043 52.143 52.037 0.106 0.000 0.864 33 A CB 0.117 19.163 19.000 0.077 0.000 0.902 33 A HN 0.330 nan 8.150 nan 0.000 0.499 34 E N 0.138 120.455 120.200 0.195 0.000 2.791 34 E HA -0.188 4.167 4.350 0.009 0.000 0.271 34 E C 0.433 177.145 176.600 0.188 0.000 1.044 34 E CA 1.191 57.716 56.400 0.209 0.000 0.814 34 E CB -2.573 27.246 29.700 0.198 0.000 1.400 34 E HN 0.877 nan 8.360 nan 0.000 0.423 35 T N -2.081 112.582 114.554 0.182 0.000 2.718 35 T HA 0.846 5.202 4.350 0.009 0.000 0.267 35 T C -0.182 174.703 174.700 0.309 0.000 0.957 35 T CA -0.314 61.900 62.100 0.191 0.000 1.025 35 T CB 2.171 71.081 68.868 0.070 0.000 1.355 35 T HN 0.464 nan 8.240 nan 0.000 0.572 36 F N -2.295 117.614 119.950 -0.067 0.000 2.767 36 F HA 0.734 5.266 4.527 0.008 0.000 0.317 36 F C -2.016 173.665 175.800 -0.198 0.000 1.119 36 F CA -1.434 56.485 58.000 -0.135 0.000 0.971 36 F CB 0.515 39.405 39.000 -0.184 0.000 1.251 36 F HN 0.617 nan 8.300 nan 0.000 0.450 37 K N 1.965 122.130 120.400 -0.390 0.000 2.138 37 K HA 0.825 5.150 4.320 0.009 0.000 0.263 37 K C -1.242 174.847 176.600 -0.851 0.000 0.965 37 K CA -0.871 55.008 56.287 -0.679 0.000 0.868 37 K CB 2.001 34.076 32.500 -0.708 0.000 1.083 37 K HN 0.770 nan 8.250 nan 0.000 0.443 38 V N 2.139 121.641 119.914 -0.686 0.000 3.007 38 V HA 0.626 4.751 4.120 0.009 0.000 0.311 38 V C -1.875 173.954 176.094 -0.442 0.000 1.120 38 V CA -0.649 61.349 62.300 -0.502 0.000 0.980 38 V CB 2.377 34.026 31.823 -0.291 0.000 1.033 38 V HN 0.874 nan 8.190 nan 0.000 0.429 39 N N 3.723 122.198 118.700 -0.375 0.000 2.519 39 N HA 0.847 5.592 4.740 0.009 0.000 0.286 39 N C -0.885 174.322 175.510 -0.506 0.000 1.079 39 N CA 0.451 53.241 53.050 -0.432 0.000 0.878 39 N CB 1.897 40.287 38.487 -0.163 0.000 1.375 39 N HN 1.142 nan 8.380 nan 0.000 0.514 40 A N 1.808 124.133 122.820 -0.825 0.000 2.524 40 A HA 0.753 5.078 4.320 0.009 0.000 0.289 40 A C -1.489 175.930 177.584 -0.275 0.000 1.248 40 A CA -0.520 51.218 52.037 -0.499 0.000 0.712 40 A CB 0.543 19.376 19.000 -0.278 0.000 1.312 40 A HN 0.383 nan 8.150 nan 0.000 0.441 41 F N -0.369 119.693 119.950 0.186 0.000 2.379 41 F HA 0.598 5.130 4.527 0.009 0.000 0.332 41 F C 0.023 176.110 175.800 0.478 0.000 1.096 41 F CA -0.822 57.355 58.000 0.295 0.000 1.105 41 F CB 1.660 40.804 39.000 0.240 0.000 1.189 41 F HN 0.293 nan 8.300 nan 0.000 0.515 42 L N 2.651 124.278 121.223 0.673 0.000 2.316 42 L HA 0.416 4.761 4.340 0.009 0.000 0.280 42 L C -0.415 176.658 176.870 0.339 0.000 1.006 42 L CA -0.212 54.897 54.840 0.448 0.000 0.836 42 L CB 1.052 43.312 42.059 0.334 0.000 1.221 42 L HN 0.459 nan 8.230 nan 0.000 0.418 43 S N 6.160 122.030 115.700 0.284 0.000 2.438 43 S HA 0.754 5.229 4.470 0.009 0.000 0.293 43 S C -0.726 174.035 174.600 0.268 0.000 1.141 43 S CA -0.493 57.846 58.200 0.232 0.000 1.080 43 S CB 0.062 63.371 63.200 0.182 0.000 0.978 43 S HN 0.596 nan 8.310 nan 0.000 0.479 44 L N 4.024 125.461 121.223 0.357 0.000 2.386 44 L HA 0.641 4.986 4.340 0.009 0.000 0.271 44 L C -0.752 176.385 176.870 0.445 0.000 0.993 44 L CA -0.616 54.454 54.840 0.384 0.000 0.819 44 L CB 2.482 44.763 42.059 0.370 0.000 1.294 44 L HN 0.608 nan 8.230 nan 0.000 0.414 45 S N 1.713 117.671 115.700 0.431 0.000 2.614 45 S HA 0.677 5.152 4.470 0.009 0.000 0.275 45 S C -1.608 173.253 174.600 0.435 0.000 1.161 45 S CA -0.817 57.573 58.200 0.316 0.000 0.969 45 S CB 1.342 64.630 63.200 0.147 0.000 1.059 45 S HN 0.657 nan 8.310 nan 0.000 0.482 46 W N 1.566 122.910 121.300 0.074 0.000 3.296 46 W HA 0.648 5.313 4.660 0.009 0.000 0.314 46 W C -1.359 175.190 176.519 0.051 0.000 1.238 46 W CA -1.141 56.248 57.345 0.073 0.000 1.193 46 W CB 0.841 30.376 29.460 0.126 0.000 1.383 46 W HN 0.636 nan 8.180 nan 0.000 0.545 47 K N 2.732 123.188 120.400 0.094 0.000 2.273 47 K HA 0.231 4.556 4.320 0.009 0.000 0.287 47 K C -0.936 175.682 176.600 0.030 0.000 1.089 47 K CA -0.262 56.004 56.287 -0.034 0.000 0.909 47 K CB 1.225 33.715 32.500 -0.016 0.000 1.123 47 K HN 0.436 nan 8.250 nan 0.000 0.473 48 D N 4.364 124.723 120.400 -0.068 0.000 2.427 48 D HA 0.165 4.810 4.640 0.009 0.000 0.226 48 D C 0.520 176.780 176.300 -0.066 0.000 1.076 48 D CA -0.587 53.415 54.000 0.003 0.000 0.849 48 D CB 0.992 41.846 40.800 0.090 0.000 1.052 48 D HN 0.591 nan 8.370 nan 0.000 0.515 49 R N 2.500 122.968 120.500 -0.053 0.000 2.115 49 R HA -0.030 4.316 4.340 0.009 0.000 0.230 49 R C 1.708 177.974 176.300 -0.055 0.000 1.111 49 R CA 0.697 56.761 56.100 -0.061 0.000 0.976 49 R CB 0.164 30.436 30.300 -0.047 0.000 0.870 49 R HN 0.367 nan 8.270 nan 0.000 0.445 50 R N 0.510 120.984 120.500 -0.044 0.000 2.200 50 R HA -0.055 4.290 4.340 0.009 0.000 0.234 50 R C 1.465 177.750 176.300 -0.024 0.000 1.127 50 R CA 0.707 56.792 56.100 -0.026 0.000 0.989 50 R CB -0.129 30.158 30.300 -0.021 0.000 0.869 50 R HN 0.106 nan 8.270 nan 0.000 0.459 51 L N 0.522 121.708 121.223 -0.063 0.000 2.592 51 L HA 0.241 4.586 4.340 0.009 0.000 0.227 51 L C 0.740 177.528 176.870 -0.136 0.000 1.127 51 L CA 0.105 54.895 54.840 -0.084 0.000 0.884 51 L CB -0.895 41.071 42.059 -0.156 0.000 1.065 51 L HN 0.061 nan 8.230 nan 0.000 0.457 52 A N 0.755 123.495 122.820 -0.133 0.000 2.483 52 A HA 0.300 4.625 4.320 0.009 0.000 0.238 52 A C 0.069 177.656 177.584 0.006 0.000 1.070 52 A CA 0.169 52.099 52.037 -0.178 0.000 0.770 52 A CB -0.147 18.794 19.000 -0.098 0.000 1.008 52 A HN 0.323 nan 8.150 nan 0.000 0.497 53 F N 0.044 120.008 119.950 0.024 0.000 2.470 53 F HA 0.354 4.886 4.527 0.008 0.000 0.383 53 F C -0.434 175.377 175.800 0.019 0.000 1.510 53 F CA -2.002 56.016 58.000 0.031 0.000 1.085 53 F CB -1.665 37.367 39.000 0.053 0.000 1.466 53 F HN 0.622 nan 8.300 nan 0.000 0.517 54 D N 0.257 120.856 120.400 0.331 0.000 3.441 54 D HA -0.218 4.427 4.640 0.009 0.000 0.205 54 D C -2.005 174.386 176.300 0.151 0.000 1.131 54 D CA 0.397 54.509 54.000 0.187 0.000 1.030 54 D CB -0.484 40.377 40.800 0.102 0.000 0.783 54 D HN 0.281 nan 8.370 nan 0.000 0.389 55 P HA -0.269 nan 4.420 nan 0.000 0.212 55 P C 1.680 178.981 177.300 0.001 0.000 1.174 55 P CA 1.175 64.332 63.100 0.095 0.000 0.934 55 P CB 0.098 31.856 31.700 0.097 0.000 0.791 56 V N 0.124 120.046 119.914 0.014 0.000 2.515 56 V HA -0.171 3.954 4.120 0.009 0.000 0.250 56 V C 2.573 178.655 176.094 -0.019 0.000 1.058 56 V CA 1.590 63.886 62.300 -0.006 0.000 1.064 56 V CB -1.101 30.724 31.823 0.004 0.000 0.675 56 V HN 0.065 nan 8.190 nan 0.000 0.461 57 R N 0.163 120.657 120.500 -0.010 0.000 2.120 57 R HA 0.019 4.365 4.340 0.009 0.000 0.234 57 R C 1.297 177.571 176.300 -0.043 0.000 1.123 57 R CA 0.886 56.977 56.100 -0.015 0.000 0.975 57 R CB -0.355 29.948 30.300 0.006 0.000 0.866 57 R HN 0.506 nan 8.270 nan 0.000 0.446 58 S N -1.166 114.483 115.700 -0.084 0.000 2.788 58 S HA 0.520 4.996 4.470 0.009 0.000 0.291 58 S C 0.942 175.445 174.600 -0.162 0.000 1.061 58 S CA -0.366 57.750 58.200 -0.139 0.000 0.923 58 S CB 1.017 64.083 63.200 -0.223 0.000 1.339 58 S HN 0.280 nan 8.310 nan 0.000 0.591 59 G N 0.753 109.425 108.800 -0.213 0.000 2.611 59 G HA2 0.213 4.178 3.960 0.009 0.000 0.147 59 G HA3 0.213 4.178 3.960 0.009 0.000 0.147 59 G C 0.689 175.482 174.900 -0.178 0.000 1.798 59 G CA 0.737 45.728 45.100 -0.181 0.000 0.973 59 G HN 0.780 nan 8.290 nan 0.000 0.416 60 V N -2.124 117.683 119.914 -0.178 0.000 3.700 60 V HA 0.457 4.582 4.120 0.009 0.000 0.277 60 V C 1.887 177.925 176.094 -0.094 0.000 1.067 60 V CA 0.000 62.234 62.300 -0.110 0.000 0.897 60 V CB 0.257 32.038 31.823 -0.069 0.000 1.231 60 V HN 0.598 nan 8.190 nan 0.000 0.425 61 R N 0.123 120.620 120.500 -0.005 0.000 2.097 61 R HA 0.016 4.361 4.340 0.009 0.000 0.236 61 R C 0.714 177.147 176.300 0.222 0.000 1.135 61 R CA 2.047 58.198 56.100 0.084 0.000 0.934 61 R CB -0.609 29.729 30.300 0.063 0.000 0.846 61 R HN 0.842 nan 8.270 nan 0.000 0.431 62 V N -1.278 118.738 119.914 0.170 0.000 2.919 62 V HA 0.591 4.716 4.120 0.009 0.000 0.316 62 V C -0.904 175.300 176.094 0.184 0.000 1.077 62 V CA -1.305 61.176 62.300 0.302 0.000 0.977 62 V CB 2.042 33.961 31.823 0.160 0.000 1.039 62 V HN -0.038 nan 8.190 nan 0.000 0.441 63 K N 2.219 122.822 120.400 0.340 0.000 2.463 63 K HA 0.612 4.937 4.320 0.009 0.000 0.255 63 K C -0.243 176.376 176.600 0.032 0.000 0.942 63 K CA 0.104 56.450 56.287 0.099 0.000 0.814 63 K CB 1.279 33.835 32.500 0.094 0.000 1.122 63 K HN 1.165 nan 8.250 nan 0.000 0.425 64 T N 1.377 115.874 114.554 -0.095 0.000 2.889 64 T HA 0.450 4.805 4.350 0.009 0.000 0.291 64 T C -0.276 174.299 174.700 -0.209 0.000 0.995 64 T CA -0.250 61.826 62.100 -0.040 0.000 1.092 64 T CB 0.320 69.175 68.868 -0.022 0.000 0.954 64 T HN 0.373 nan 8.240 nan 0.000 0.506 65 Y N -0.301 120.037 120.300 0.063 0.000 2.630 65 Y HA 0.623 5.178 4.550 0.008 0.000 0.337 65 Y C 0.383 176.325 175.900 0.070 0.000 1.051 65 Y CA -1.460 56.683 58.100 0.073 0.000 1.121 65 Y CB 1.479 39.996 38.460 0.095 0.000 1.299 65 Y HN 0.605 nan 8.280 nan 0.000 0.498 66 E N 1.936 122.288 120.200 0.253 0.000 2.249 66 E HA 0.312 4.667 4.350 0.009 0.000 0.280 66 E C -1.976 174.742 176.600 0.197 0.000 1.016 66 E CA -2.383 54.122 56.400 0.174 0.000 0.830 66 E CB 1.128 30.902 29.700 0.124 0.000 1.081 66 E HN 0.186 nan 8.360 nan 0.000 0.395 67 P HA -0.259 nan 4.420 nan 0.000 0.219 67 P C 0.374 177.751 177.300 0.128 0.000 1.149 67 P CA 1.274 64.482 63.100 0.180 0.000 0.835 67 P CB 0.287 32.087 31.700 0.167 0.000 0.778 68 E N -0.166 120.103 120.200 0.115 0.000 2.012 68 E HA -0.193 4.162 4.350 0.009 0.000 0.197 68 E C 2.153 178.812 176.600 0.098 0.000 1.007 68 E CA 1.740 58.194 56.400 0.090 0.000 0.816 68 E CB -1.545 28.206 29.700 0.085 0.000 0.762 68 E HN 0.196 nan 8.360 nan 0.000 0.451 69 A N 2.396 125.294 122.820 0.129 0.000 1.859 69 A HA -0.152 4.173 4.320 0.009 0.000 0.217 69 A C 1.365 178.994 177.584 0.074 0.000 1.198 69 A CA 1.009 53.119 52.037 0.123 0.000 0.629 69 A CB -0.728 18.398 19.000 0.209 0.000 0.830 69 A HN 0.175 nan 8.150 nan 0.000 0.446 70 I N -1.753 118.837 120.570 0.033 0.000 2.754 70 I HA -0.005 4.170 4.170 0.009 0.000 0.285 70 I C 0.335 176.560 176.117 0.179 0.000 1.166 70 I CA -1.026 60.305 61.300 0.052 0.000 1.417 70 I CB -0.553 37.467 38.000 0.034 0.000 1.382 70 I HN 0.591 nan 8.210 nan 0.000 0.588 71 W N 7.131 128.473 121.300 0.071 0.000 2.253 71 W HA 0.472 5.137 4.660 0.009 0.000 0.322 71 W C -0.764 175.814 176.519 0.099 0.000 1.342 71 W CA -0.108 57.272 57.345 0.057 0.000 1.218 71 W CB 0.443 29.927 29.460 0.039 0.000 1.205 71 W HN 0.279 nan 8.180 nan 0.000 0.551 72 I N 8.359 128.406 120.570 -0.871 0.000 2.582 72 I HA 0.264 4.439 4.170 0.009 0.000 0.292 72 I C -1.946 173.153 176.117 -1.696 0.000 1.066 72 I CA -2.475 58.157 61.300 -1.115 0.000 1.053 72 I CB 1.951 39.635 38.000 -0.526 0.000 1.241 72 I HN 0.259 nan 8.210 nan 0.000 0.421 73 P HA 0.109 nan 4.420 nan 0.000 0.268 73 P C -0.877 175.998 177.300 -0.708 0.000 1.205 73 P CA -0.161 62.243 63.100 -1.160 0.000 0.771 73 P CB 0.435 31.625 31.700 -0.851 0.000 0.858 74 E N 2.248 122.169 120.200 -0.466 0.000 2.070 74 E HA 0.167 4.522 4.350 0.009 0.000 0.282 74 E C -0.303 176.170 176.600 -0.211 0.000 1.104 74 E CA -0.110 56.116 56.400 -0.291 0.000 0.876 74 E CB 0.080 29.663 29.700 -0.195 0.000 1.055 74 E HN 0.265 nan 8.360 nan 0.000 0.401 75 I N 5.002 125.455 120.570 -0.194 0.000 2.347 75 I HA 0.198 4.373 4.170 0.009 0.000 0.283 75 I C 0.227 176.327 176.117 -0.029 0.000 1.058 75 I CA -0.346 60.881 61.300 -0.122 0.000 1.202 75 I CB 0.325 38.243 38.000 -0.137 0.000 1.386 75 I HN 0.326 nan 8.210 nan 0.000 0.475 76 R N 4.377 124.871 120.500 -0.010 0.000 2.459 76 R HA 0.485 4.830 4.340 0.009 0.000 0.281 76 R C -0.788 175.588 176.300 0.127 0.000 1.050 76 R CA -0.570 55.572 56.100 0.070 0.000 1.055 76 R CB 0.915 31.230 30.300 0.024 0.000 1.045 76 R HN 0.109 nan 8.270 nan 0.000 0.495 77 F N 0.850 120.757 119.950 -0.072 0.000 2.412 77 F HA 0.077 4.609 4.527 0.008 0.000 0.348 77 F C 1.434 177.241 175.800 0.012 0.000 1.102 77 F CA -0.591 57.388 58.000 -0.035 0.000 1.196 77 F CB 1.126 40.085 39.000 -0.067 0.000 1.144 77 F HN 0.244 nan 8.300 nan 0.000 0.541 78 V N 1.627 121.652 119.914 0.185 0.000 2.300 78 V HA -0.180 3.945 4.120 0.009 0.000 0.241 78 V C 1.334 177.518 176.094 0.151 0.000 1.034 78 V CA 1.343 63.719 62.300 0.127 0.000 1.021 78 V CB -0.468 31.400 31.823 0.075 0.000 0.662 78 V HN 0.791 nan 8.190 nan 0.000 0.458 79 N N 1.166 120.017 118.700 0.253 0.000 3.052 79 N HA 0.137 4.882 4.740 0.009 0.000 0.302 79 N C -0.744 174.859 175.510 0.155 0.000 1.332 79 N CA 0.132 53.311 53.050 0.215 0.000 1.129 79 N CB 0.468 39.152 38.487 0.328 0.000 1.436 79 N HN 0.309 nan 8.380 nan 0.000 0.536 80 V N 0.509 120.492 119.914 0.115 0.000 2.555 80 V HA 0.176 4.301 4.120 0.009 0.000 0.302 80 V C 1.276 177.379 176.094 0.016 0.000 1.038 80 V CA -0.796 61.533 62.300 0.049 0.000 0.887 80 V CB 2.215 34.059 31.823 0.035 0.000 0.991 80 V HN 0.225 nan 8.190 nan 0.000 0.434 81 E N 2.389 122.582 120.200 -0.011 0.000 2.033 81 E HA -0.149 4.206 4.350 0.009 0.000 0.199 81 E C 0.322 176.914 176.600 -0.013 0.000 1.011 81 E CA 1.454 57.848 56.400 -0.010 0.000 0.815 81 E CB 0.114 29.801 29.700 -0.021 0.000 0.755 81 E HN 0.689 nan 8.360 nan 0.000 0.451 82 N N -0.837 117.846 118.700 -0.028 0.000 3.100 82 N HA 0.417 5.162 4.740 0.009 0.000 0.344 82 N C -0.788 174.698 175.510 -0.040 0.000 1.413 82 N CA -0.395 52.638 53.050 -0.029 0.000 0.752 82 N CB 1.041 39.509 38.487 -0.031 0.000 1.519 82 N HN -0.010 nan 8.380 nan 0.000 0.620 83 A N 0.847 123.642 122.820 -0.041 0.000 2.363 83 A HA 0.273 4.598 4.320 0.009 0.000 0.270 83 A C 0.421 177.954 177.584 -0.085 0.000 1.121 83 A CA -0.448 51.556 52.037 -0.056 0.000 0.800 83 A CB 0.118 19.096 19.000 -0.037 0.000 1.052 83 A HN 0.539 nan 8.150 nan 0.000 0.493 84 R N 2.899 123.311 120.500 -0.148 0.000 2.370 84 R HA 0.089 4.434 4.340 0.009 0.000 0.309 84 R C -1.570 174.697 176.300 -0.055 0.000 1.059 84 R CA -0.262 55.746 56.100 -0.153 0.000 0.981 84 R CB 0.032 30.128 30.300 -0.341 0.000 0.972 84 R HN 0.550 nan 8.270 nan 0.000 0.437 85 D N 2.898 123.283 120.400 -0.025 0.000 2.346 85 D HA 0.195 4.840 4.640 0.009 0.000 0.267 85 D C -0.225 176.099 176.300 0.039 0.000 1.320 85 D CA 0.412 54.413 54.000 0.001 0.000 0.951 85 D CB 0.828 41.623 40.800 -0.008 0.000 1.079 85 D HN 0.637 nan 8.370 nan 0.000 0.509 86 A N 2.915 125.773 122.820 0.062 0.000 2.374 86 A HA 0.539 4.864 4.320 0.009 0.000 0.317 86 A C -0.646 176.993 177.584 0.092 0.000 1.094 86 A CA -0.875 51.230 52.037 0.114 0.000 0.765 86 A CB 1.590 20.688 19.000 0.163 0.000 1.268 86 A HN 0.235 nan 8.150 nan 0.000 0.438 87 D N 0.690 121.148 120.400 0.097 0.000 2.350 87 D HA 0.463 5.108 4.640 0.009 0.000 0.245 87 D C -0.653 175.694 176.300 0.078 0.000 1.036 87 D CA -0.209 53.837 54.000 0.076 0.000 0.848 87 D CB 1.957 42.791 40.800 0.056 0.000 1.307 87 D HN 0.168 nan 8.370 nan 0.000 0.469 88 V N 2.414 122.358 119.914 0.050 0.000 2.408 88 V HA 0.053 4.178 4.120 0.009 0.000 0.267 88 V C 1.408 177.483 176.094 -0.032 0.000 1.047 88 V CA -0.305 61.983 62.300 -0.019 0.000 0.937 88 V CB 1.361 33.184 31.823 -0.001 0.000 0.999 88 V HN 0.423 nan 8.190 nan 0.000 0.472 89 V N 3.091 122.967 119.914 -0.064 0.000 2.535 89 V HA 0.080 4.205 4.120 0.009 0.000 0.246 89 V C 0.480 176.530 176.094 -0.074 0.000 1.045 89 V CA 1.592 63.871 62.300 -0.034 0.000 1.058 89 V CB 0.027 31.845 31.823 -0.008 0.000 0.689 89 V HN 1.038 nan 8.190 nan 0.000 0.461 90 D N -1.772 118.545 120.400 -0.139 0.000 2.746 90 D HA 0.321 4.966 4.640 0.009 0.000 0.211 90 D C -1.609 174.633 176.300 -0.098 0.000 1.242 90 D CA -0.369 53.574 54.000 -0.095 0.000 0.790 90 D CB 1.219 41.967 40.800 -0.086 0.000 1.744 90 D HN 0.014 nan 8.370 nan 0.000 0.520 91 I N 1.425 121.999 120.570 0.007 0.000 2.406 91 I HA 0.498 4.673 4.170 0.009 0.000 0.290 91 I C -0.024 176.152 176.117 0.099 0.000 0.999 91 I CA -0.349 61.003 61.300 0.087 0.000 1.124 91 I CB 2.140 40.264 38.000 0.207 0.000 1.289 91 I HN 0.161 nan 8.210 nan 0.000 0.441 92 S N 4.646 120.385 115.700 0.064 0.000 2.664 92 S HA 0.392 4.867 4.470 0.009 0.000 0.262 92 S C -0.389 174.239 174.600 0.047 0.000 1.229 92 S CA -0.544 57.697 58.200 0.069 0.000 1.151 92 S CB 1.033 64.249 63.200 0.027 0.000 1.054 92 S HN 0.302 nan 8.310 nan 0.000 0.483 93 V N 3.317 123.308 119.914 0.127 0.000 2.446 93 V HA 0.192 4.317 4.120 0.009 0.000 0.276 93 V C 1.028 177.088 176.094 -0.057 0.000 1.030 93 V CA -0.024 62.285 62.300 0.015 0.000 1.033 93 V CB 1.061 32.962 31.823 0.130 0.000 0.993 93 V HN 0.791 nan 8.190 nan 0.000 0.477 94 S N 6.453 122.047 115.700 -0.177 0.000 2.589 94 S HA 0.193 4.668 4.470 0.009 0.000 0.265 94 S C -1.191 173.074 174.600 -0.558 0.000 1.342 94 S CA -0.878 57.200 58.200 -0.203 0.000 1.005 94 S CB 1.040 64.148 63.200 -0.155 0.000 0.909 94 S HN 0.626 nan 8.310 nan 0.000 0.555 95 P HA -0.093 nan 4.420 nan 0.000 0.215 95 P C 0.980 178.013 177.300 -0.445 0.000 1.157 95 P CA 1.095 63.795 63.100 -0.666 0.000 0.863 95 P CB -0.135 31.561 31.700 -0.007 0.000 0.787 96 D N -1.515 118.740 120.400 -0.242 0.000 2.263 96 D HA -0.092 4.553 4.640 0.009 0.000 0.208 96 D C 1.500 177.683 176.300 -0.196 0.000 0.971 96 D CA 1.662 55.563 54.000 -0.164 0.000 0.867 96 D CB -0.671 40.067 40.800 -0.104 0.000 0.929 96 D HN 0.336 nan 8.370 nan 0.000 0.492 97 G N -0.460 108.173 108.800 -0.277 0.000 2.260 97 G HA2 -0.207 3.758 3.960 0.009 0.000 0.179 97 G HA3 -0.207 3.758 3.960 0.009 0.000 0.179 97 G C 0.331 175.068 174.900 -0.272 0.000 1.002 97 G CA 0.053 44.998 45.100 -0.258 0.000 0.677 97 G HN 0.348 nan 8.290 nan 0.000 0.486 98 T N 2.134 116.545 114.554 -0.238 0.000 2.831 98 T HA 0.414 4.770 4.350 0.009 0.000 0.291 98 T C 0.666 175.169 174.700 -0.329 0.000 0.981 98 T CA 0.536 62.491 62.100 -0.242 0.000 1.174 98 T CB 1.264 70.044 68.868 -0.146 0.000 0.929 98 T HN 0.536 nan 8.240 nan 0.000 0.532 99 V N 5.151 124.737 119.914 -0.547 0.000 2.539 99 V HA 0.361 4.487 4.120 0.009 0.000 0.292 99 V C 0.195 176.045 176.094 -0.408 0.000 1.045 99 V CA -0.821 61.097 62.300 -0.636 0.000 0.945 99 V CB 1.686 32.717 31.823 -1.321 0.000 0.993 99 V HN 0.672 nan 8.190 nan 0.000 0.464 100 Q N 3.247 122.934 119.800 -0.189 0.000 2.607 100 Q HA 0.315 4.660 4.340 0.009 0.000 0.247 100 Q C -1.204 174.834 176.000 0.064 0.000 1.033 100 Q CA -0.339 55.443 55.803 -0.035 0.000 0.769 100 Q CB 1.777 30.496 28.738 -0.032 0.000 1.169 100 Q HN 0.817 nan 8.270 nan 0.000 0.508 101 Y N 2.507 122.840 120.300 0.056 0.000 2.299 101 Y HA 0.461 5.016 4.550 0.008 0.000 0.326 101 Y C -1.080 174.881 175.900 0.101 0.000 1.164 101 Y CA -0.712 57.476 58.100 0.146 0.000 1.234 101 Y CB 0.780 39.456 38.460 0.361 0.000 1.219 101 Y HN 0.499 nan 8.280 nan 0.000 0.497 102 L N 6.613 127.514 121.223 -0.537 0.000 2.562 102 L HA 0.394 4.739 4.340 0.009 0.000 0.266 102 L C -1.563 175.058 176.870 -0.415 0.000 0.949 102 L CA -0.266 54.361 54.840 -0.356 0.000 0.879 102 L CB 1.733 43.614 42.059 -0.297 0.000 1.278 102 L HN 0.811 nan 8.230 nan 0.000 0.404 103 E N 3.907 124.044 120.200 -0.105 0.000 2.359 103 E HA 0.577 4.932 4.350 0.009 0.000 0.266 103 E C -1.256 175.592 176.600 0.414 0.000 0.920 103 E CA -1.173 55.282 56.400 0.092 0.000 0.788 103 E CB 2.113 31.913 29.700 0.168 0.000 1.279 103 E HN 0.534 nan 8.360 nan 0.000 0.438 104 R N 2.326 123.036 120.500 0.351 0.000 2.352 104 R HA 0.247 4.592 4.340 0.009 0.000 0.304 104 R C -1.148 175.249 176.300 0.162 0.000 1.104 104 R CA -0.574 55.691 56.100 0.274 0.000 0.991 104 R CB 0.308 30.676 30.300 0.113 0.000 1.140 104 R HN 0.526 nan 8.270 nan 0.000 0.540 105 F N 0.673 120.643 119.950 0.033 0.000 2.375 105 F HA 0.686 5.218 4.527 0.008 0.000 0.317 105 F C -0.246 175.498 175.800 -0.094 0.000 1.124 105 F CA -1.204 56.766 58.000 -0.049 0.000 1.050 105 F CB 1.260 40.192 39.000 -0.113 0.000 1.314 105 F HN 0.184 nan 8.300 nan 0.000 0.511 106 S N 0.812 116.443 115.700 -0.116 0.000 2.536 106 S HA 0.705 5.180 4.470 0.009 0.000 0.246 106 S C -1.176 173.359 174.600 -0.108 0.000 1.077 106 S CA -0.077 58.000 58.200 -0.205 0.000 1.091 106 S CB 0.003 63.135 63.200 -0.113 0.000 1.148 106 S HN 1.245 nan 8.310 nan 0.000 0.447 107 A N 3.569 126.299 122.820 -0.150 0.000 2.527 107 A HA 0.903 5.229 4.320 0.009 0.000 0.293 107 A C -0.674 176.768 177.584 -0.237 0.000 1.117 107 A CA -1.087 50.858 52.037 -0.155 0.000 0.723 107 A CB 1.309 20.201 19.000 -0.180 0.000 1.313 107 A HN 0.836 nan 8.150 nan 0.000 0.411 108 R N 0.864 121.233 120.500 -0.218 0.000 2.229 108 R HA 0.622 4.967 4.340 0.009 0.000 0.332 108 R C -1.127 174.987 176.300 -0.309 0.000 0.989 108 R CA -0.422 55.495 56.100 -0.306 0.000 0.842 108 R CB 0.704 30.884 30.300 -0.199 0.000 1.119 108 R HN 0.336 nan 8.270 nan 0.000 0.456 109 V N 3.518 123.096 119.914 -0.561 0.000 2.904 109 V HA 0.306 4.431 4.120 0.009 0.000 0.305 109 V C -0.210 175.769 176.094 -0.192 0.000 1.067 109 V CA -1.052 61.021 62.300 -0.377 0.000 1.044 109 V CB 1.290 32.817 31.823 -0.495 0.000 1.050 109 V HN 0.671 nan 8.190 nan 0.000 0.475 110 L N 3.292 124.538 121.223 0.039 0.000 2.401 110 L HA 0.667 5.012 4.340 0.009 0.000 0.263 110 L C -0.203 176.796 176.870 0.214 0.000 1.004 110 L CA 0.076 54.991 54.840 0.125 0.000 0.881 110 L CB 1.039 43.150 42.059 0.086 0.000 1.219 110 L HN 0.836 nan 8.230 nan 0.000 0.441 111 S N 6.518 122.385 115.700 0.278 0.000 2.521 111 S HA 0.846 5.321 4.470 0.009 0.000 0.295 111 S C -2.820 171.887 174.600 0.179 0.000 1.098 111 S CA -1.210 57.144 58.200 0.257 0.000 0.999 111 S CB 1.876 65.259 63.200 0.305 0.000 1.034 111 S HN 0.492 nan 8.310 nan 0.000 0.483 112 P HA 0.251 nan 4.420 nan 0.000 0.270 112 P C -0.988 176.336 177.300 0.039 0.000 1.227 112 P CA -0.260 62.909 63.100 0.114 0.000 0.788 112 P CB 0.298 32.063 31.700 0.108 0.000 0.926 113 L N 0.574 121.787 121.223 -0.017 0.000 2.431 113 L HA 0.388 4.733 4.340 0.009 0.000 0.266 113 L C -0.101 176.551 176.870 -0.363 0.000 0.978 113 L CA -0.757 53.929 54.840 -0.257 0.000 0.822 113 L CB 2.102 43.897 42.059 -0.440 0.000 1.310 113 L HN 0.209 nan 8.230 nan 0.000 0.409 114 D N 1.750 121.969 120.400 -0.302 0.000 2.428 114 D HA 0.274 4.919 4.640 0.009 0.000 0.221 114 D C -0.147 176.092 176.300 -0.102 0.000 1.123 114 D CA -0.213 53.692 54.000 -0.158 0.000 0.869 114 D CB 0.547 41.270 40.800 -0.127 0.000 1.032 114 D HN 0.248 nan 8.370 nan 0.000 0.506 115 F N 2.625 122.835 119.950 0.433 0.000 2.757 115 F HA 0.223 4.755 4.527 0.009 0.000 0.292 115 F C 2.064 178.188 175.800 0.540 0.000 1.204 115 F CA -0.490 57.800 58.000 0.484 0.000 1.417 115 F CB 0.044 39.297 39.000 0.422 0.000 1.001 115 F HN 0.218 nan 8.300 nan 0.000 0.508 116 R N 1.505 122.283 120.500 0.464 0.000 2.073 116 R HA -0.023 4.322 4.340 0.009 0.000 0.234 116 R C 1.182 177.767 176.300 0.475 0.000 1.134 116 R CA 1.562 57.900 56.100 0.397 0.000 0.952 116 R CB -0.095 30.232 30.300 0.044 0.000 0.850 116 R HN 0.196 nan 8.270 nan 0.000 0.433 117 R N -0.350 120.293 120.500 0.238 0.000 2.831 117 R HA 0.064 4.409 4.340 0.009 0.000 0.337 117 R C 0.416 176.879 176.300 0.271 0.000 1.200 117 R CA -0.148 55.999 56.100 0.078 0.000 1.088 117 R CB -0.119 29.863 30.300 -0.530 0.000 1.397 117 R HN 0.235 nan 8.270 nan 0.000 0.581 118 Y N 3.100 123.596 120.300 0.326 0.000 1.980 118 Y HA -0.324 4.231 4.550 0.008 0.000 0.249 118 Y C -1.016 174.974 175.900 0.150 0.000 1.215 118 Y CA 2.395 60.688 58.100 0.321 0.000 1.075 118 Y CB -1.320 37.362 38.460 0.370 0.000 0.894 118 Y HN 0.086 nan 8.280 nan 0.000 0.503 119 P HA -0.159 nan 4.420 nan 0.000 0.216 119 P C -0.484 176.147 177.300 -1.116 0.000 1.150 119 P CA 1.860 64.410 63.100 -0.916 0.000 0.843 119 P CB -0.257 30.972 31.700 -0.784 0.000 0.787 120 F N 0.675 120.497 119.950 -0.214 0.000 2.434 120 F HA 0.449 4.981 4.527 0.008 0.000 0.355 120 F C 0.119 175.812 175.800 -0.178 0.000 1.115 120 F CA -1.473 56.353 58.000 -0.290 0.000 1.010 120 F CB 0.878 39.670 39.000 -0.346 0.000 1.234 120 F HN -0.156 nan 8.300 nan 0.000 0.439 121 D N 0.550 120.921 120.400 -0.048 0.000 2.736 121 D HA 0.328 4.973 4.640 0.009 0.000 0.223 121 D C -1.451 174.897 176.300 0.081 0.000 1.231 121 D CA -0.493 53.514 54.000 0.012 0.000 0.818 121 D CB 2.070 42.902 40.800 0.054 0.000 1.587 121 D HN 0.269 nan 8.370 nan 0.000 0.463 122 S N 0.496 116.248 115.700 0.088 0.000 2.565 122 S HA 0.506 4.981 4.470 0.009 0.000 0.290 122 S C -0.851 173.815 174.600 0.111 0.000 1.150 122 S CA -0.493 57.788 58.200 0.136 0.000 1.058 122 S CB 0.915 64.153 63.200 0.063 0.000 1.032 122 S HN 0.363 nan 8.310 nan 0.000 0.510 123 Q N 1.314 121.173 119.800 0.098 0.000 2.413 123 Q HA 0.424 4.770 4.340 0.009 0.000 0.276 123 Q C -0.885 175.034 176.000 -0.135 0.000 1.099 123 Q CA -0.544 55.222 55.803 -0.061 0.000 0.814 123 Q CB 1.946 30.560 28.738 -0.205 0.000 1.379 123 Q HN 0.644 nan 8.270 nan 0.000 0.436 124 T N 1.729 116.188 114.554 -0.157 0.000 2.892 124 T HA 0.564 4.919 4.350 0.009 0.000 0.311 124 T C -0.527 173.951 174.700 -0.370 0.000 1.033 124 T CA -0.416 61.546 62.100 -0.230 0.000 0.991 124 T CB -0.143 68.631 68.868 -0.157 0.000 0.981 124 T HN 0.361 nan 8.240 nan 0.000 0.457 125 L N 5.344 126.301 121.223 -0.443 0.000 2.418 125 L HA 0.564 4.910 4.340 0.009 0.000 0.265 125 L C 0.618 177.206 176.870 -0.470 0.000 1.143 125 L CA -0.952 53.628 54.840 -0.434 0.000 0.809 125 L CB 0.671 42.305 42.059 -0.709 0.000 1.124 125 L HN 0.571 nan 8.230 nan 0.000 0.456 126 H N 2.704 121.776 119.070 0.003 0.000 2.747 126 H HA 0.650 5.212 4.556 0.008 0.000 0.371 126 H C -0.798 174.472 175.328 -0.097 0.000 1.161 126 H CA -0.563 55.407 56.048 -0.128 0.000 1.167 126 H CB 2.849 32.425 29.762 -0.310 0.000 1.732 126 H HN 0.382 nan 8.280 nan 0.000 0.544 127 I N 1.286 121.770 120.570 -0.142 0.000 2.722 127 I HA 0.085 4.260 4.170 0.009 0.000 0.295 127 I C -0.622 175.326 176.117 -0.282 0.000 1.161 127 I CA -0.540 60.723 61.300 -0.062 0.000 1.032 127 I CB 2.280 40.366 38.000 0.142 0.000 1.244 127 I HN 0.487 nan 8.210 nan 0.000 0.421 128 Y N 3.358 123.667 120.300 0.015 0.000 2.664 128 Y HA 0.371 4.926 4.550 0.008 0.000 0.278 128 Y C 0.128 175.958 175.900 -0.118 0.000 1.130 128 Y CA -0.200 57.900 58.100 -0.001 0.000 1.260 128 Y CB 0.380 38.856 38.460 0.028 0.000 1.369 128 Y HN 0.296 nan 8.280 nan 0.000 0.499 129 L N 1.566 122.660 121.223 -0.215 0.000 3.177 129 L HA -0.219 4.126 4.340 0.009 0.000 0.640 129 L C -0.425 176.416 176.870 -0.047 0.000 1.018 129 L CA 0.398 55.077 54.840 -0.268 0.000 1.288 129 L CB -1.538 40.369 42.059 -0.254 0.000 1.594 129 L HN 0.198 nan 8.230 nan 0.000 0.796 130 I N -0.636 119.912 120.570 -0.037 0.000 3.062 130 I HA 0.909 5.084 4.170 0.009 0.000 0.316 130 I C 0.099 176.198 176.117 -0.030 0.000 1.041 130 I CA -1.174 60.120 61.300 -0.011 0.000 1.069 130 I CB 2.078 40.065 38.000 -0.023 0.000 1.300 130 I HN 0.147 nan 8.210 nan 0.000 0.518 131 V N 2.368 122.271 119.914 -0.017 0.000 2.697 131 V HA 0.453 4.579 4.120 0.009 0.000 0.300 131 V C -0.701 175.384 176.094 -0.015 0.000 1.115 131 V CA -0.500 61.779 62.300 -0.034 0.000 0.912 131 V CB 1.834 33.628 31.823 -0.047 0.000 1.024 131 V HN 0.883 nan 8.190 nan 0.000 0.431 132 R N 4.406 124.892 120.500 -0.023 0.000 2.390 132 R HA 0.667 5.012 4.340 0.009 0.000 0.291 132 R C -0.087 176.217 176.300 0.006 0.000 1.070 132 R CA 0.284 56.380 56.100 -0.008 0.000 1.014 132 R CB 1.247 31.538 30.300 -0.016 0.000 1.007 132 R HN 0.826 nan 8.270 nan 0.000 0.466 133 S N 2.120 117.829 115.700 0.016 0.000 2.654 133 S HA 0.469 4.944 4.470 0.009 0.000 0.283 133 S C 0.075 174.691 174.600 0.026 0.000 1.180 133 S CA -0.982 57.234 58.200 0.027 0.000 1.021 133 S CB 1.804 65.016 63.200 0.019 0.000 1.018 133 S HN 0.419 nan 8.310 nan 0.000 0.532 134 V N 0.916 120.850 119.914 0.034 0.000 6.957 134 V HA 0.178 4.303 4.120 0.009 0.000 0.264 134 V C 1.480 177.577 176.094 0.006 0.000 1.687 134 V CA 0.036 62.352 62.300 0.026 0.000 0.585 134 V CB -0.373 31.479 31.823 0.049 0.000 1.615 134 V HN 0.957 nan 8.190 nan 0.000 0.353 135 D N 0.111 120.508 120.400 -0.005 0.000 2.378 135 D HA -0.027 4.618 4.640 0.009 0.000 0.222 135 D C 0.482 176.763 176.300 -0.032 0.000 0.980 135 D CA 0.938 54.927 54.000 -0.019 0.000 0.907 135 D CB -0.175 40.608 40.800 -0.028 0.000 0.899 135 D HN 0.485 nan 8.370 nan 0.000 0.527 136 T N -0.721 113.812 114.554 -0.035 0.000 2.887 136 T HA 0.519 4.875 4.350 0.009 0.000 0.292 136 T C -0.521 174.167 174.700 -0.020 0.000 1.087 136 T CA -1.057 61.017 62.100 -0.043 0.000 1.009 136 T CB 1.855 70.671 68.868 -0.086 0.000 1.203 136 T HN -0.172 nan 8.240 nan 0.000 0.518 137 R N 1.732 122.221 120.500 -0.017 0.000 2.428 137 R HA 0.578 4.923 4.340 0.009 0.000 0.294 137 R C -0.813 175.490 176.300 0.004 0.000 1.000 137 R CA -0.816 55.282 56.100 -0.003 0.000 0.960 137 R CB 0.384 30.682 30.300 -0.003 0.000 1.076 137 R HN 0.592 nan 8.270 nan 0.000 0.475 138 N N 1.524 120.234 118.700 0.017 0.000 2.321 138 N HA 0.515 5.260 4.740 0.009 0.000 0.299 138 N C -0.627 174.896 175.510 0.022 0.000 1.048 138 N CA -0.454 52.612 53.050 0.025 0.000 0.836 138 N CB 1.989 40.497 38.487 0.035 0.000 1.269 138 N HN 0.351 nan 8.380 nan 0.000 0.486 139 I N 1.465 122.051 120.570 0.026 0.000 2.465 139 I HA 0.395 4.570 4.170 0.009 0.000 0.291 139 I C -0.053 176.084 176.117 0.033 0.000 1.014 139 I CA -1.239 60.076 61.300 0.025 0.000 1.093 139 I CB 1.708 39.720 38.000 0.019 0.000 1.267 139 I HN 0.284 nan 8.210 nan 0.000 0.431 140 V N 4.777 124.711 119.914 0.033 0.000 2.997 140 V HA 0.740 4.866 4.120 0.009 0.000 0.311 140 V C -0.461 175.660 176.094 0.045 0.000 1.066 140 V CA -0.564 61.763 62.300 0.044 0.000 1.039 140 V CB 2.054 33.903 31.823 0.044 0.000 1.081 140 V HN 0.720 nan 8.190 nan 0.000 0.467 141 L N 0.842 122.100 121.223 0.060 0.000 2.731 141 L HA 0.686 5.031 4.340 0.009 0.000 0.256 141 L C -0.150 176.756 176.870 0.060 0.000 0.947 141 L CA -0.426 54.440 54.840 0.042 0.000 0.914 141 L CB 1.813 43.891 42.059 0.031 0.000 1.470 141 L HN 1.162 nan 8.230 nan 0.000 0.421 142 A N 2.283 125.117 122.820 0.023 0.000 2.407 142 A HA 0.579 4.904 4.320 0.009 0.000 0.248 142 A C -0.506 177.114 177.584 0.058 0.000 1.082 142 A CA -0.166 51.895 52.037 0.041 0.000 0.785 142 A CB 0.727 19.686 19.000 -0.067 0.000 1.020 142 A HN 0.407 nan 8.150 nan 0.000 0.489 143 V N 3.466 123.439 119.914 0.098 0.000 2.266 143 V HA 0.104 4.229 4.120 0.009 0.000 0.266 143 V C 0.021 176.171 176.094 0.093 0.000 1.036 143 V CA -0.259 62.092 62.300 0.086 0.000 0.828 143 V CB 0.122 32.003 31.823 0.096 0.000 1.081 143 V HN 1.013 nan 8.190 nan 0.000 0.449 144 D N 2.527 122.964 120.400 0.063 0.000 2.286 144 D HA -0.283 4.362 4.640 0.009 0.000 0.195 144 D C 1.729 178.088 176.300 0.098 0.000 1.012 144 D CA 1.589 55.627 54.000 0.063 0.000 0.901 144 D CB -0.184 40.634 40.800 0.030 0.000 0.903 144 D HN 0.553 nan 8.370 nan 0.000 0.451 145 L N -0.443 120.835 121.223 0.092 0.000 2.549 145 L HA -0.064 4.281 4.340 0.009 0.000 0.229 145 L C 1.484 178.436 176.870 0.137 0.000 1.158 145 L CA 0.988 55.887 54.840 0.099 0.000 0.842 145 L CB -0.106 41.995 42.059 0.069 0.000 0.952 145 L HN -0.059 nan 8.230 nan 0.000 0.452 146 E N -1.305 118.997 120.200 0.171 0.000 2.541 146 E HA -0.025 4.330 4.350 0.009 0.000 0.219 146 E C 1.768 178.568 176.600 0.333 0.000 0.922 146 E CA -0.096 56.445 56.400 0.235 0.000 1.095 146 E CB 0.219 30.037 29.700 0.196 0.000 1.112 146 E HN 0.040 nan 8.360 nan 0.000 0.516 147 K N 1.576 122.146 120.400 0.283 0.000 2.366 147 K HA -0.037 4.288 4.320 0.009 0.000 0.198 147 K C 1.402 178.184 176.600 0.304 0.000 1.044 147 K CA 1.048 57.524 56.287 0.314 0.000 0.973 147 K CB -0.004 32.599 32.500 0.171 0.000 0.767 147 K HN 0.169 nan 8.250 nan 0.000 0.475 148 V N -0.203 119.885 119.914 0.290 0.000 3.207 148 V HA -0.069 4.056 4.120 0.009 0.000 0.273 148 V C 1.325 177.599 176.094 0.300 0.000 1.182 148 V CA 0.793 63.261 62.300 0.281 0.000 1.186 148 V CB -2.224 29.769 31.823 0.284 0.000 0.801 148 V HN 0.281 nan 8.190 nan 0.000 0.548 149 G N 1.288 110.319 108.800 0.385 0.000 2.898 149 G HA2 -0.085 3.880 3.960 0.009 0.000 0.325 149 G HA3 -0.085 3.880 3.960 0.009 0.000 0.325 149 G C 0.088 174.877 174.900 -0.184 0.000 0.279 149 G CA 1.104 46.259 45.100 0.090 0.000 1.228 149 G HN 0.863 nan 8.290 nan 0.000 0.256 150 K N 1.641 121.631 120.400 -0.683 0.000 2.560 150 K HA 0.034 4.359 4.320 0.009 0.000 0.276 150 K C -0.562 175.814 176.600 -0.373 0.000 1.025 150 K CA -0.706 55.334 56.287 -0.412 0.000 0.974 150 K CB 0.534 32.980 32.500 -0.090 0.000 1.347 150 K HN 0.486 nan 8.250 nan 0.000 0.447 151 N N 1.949 120.475 118.700 -0.291 0.000 2.467 151 N HA 0.056 4.802 4.740 0.009 0.000 0.262 151 N C -0.320 175.182 175.510 -0.014 0.000 1.234 151 N CA -0.339 52.692 53.050 -0.032 0.000 0.952 151 N CB 0.736 39.233 38.487 0.016 0.000 1.158 151 N HN 0.444 nan 8.380 nan 0.000 0.463 152 D N 1.008 121.424 120.400 0.026 0.000 2.344 152 D HA 0.052 4.697 4.640 0.009 0.000 0.242 152 D C -0.568 175.721 176.300 -0.018 0.000 1.159 152 D CA 0.553 54.558 54.000 0.009 0.000 0.859 152 D CB 0.065 40.878 40.800 0.022 0.000 0.925 152 D HN 0.444 nan 8.370 nan 0.000 0.510 153 D N -0.424 119.961 120.400 -0.025 0.000 2.556 153 D HA 0.021 4.666 4.640 0.009 0.000 0.237 153 D C 0.348 176.624 176.300 -0.039 0.000 1.296 153 D CA -0.134 53.831 54.000 -0.058 0.000 0.807 153 D CB 0.976 41.747 40.800 -0.049 0.000 1.084 153 D HN 0.004 nan 8.370 nan 0.000 0.510 154 V N 0.103 120.008 119.914 -0.015 0.000 2.458 154 V HA 0.107 4.232 4.120 0.009 0.000 0.287 154 V C 1.216 177.385 176.094 0.125 0.000 1.009 154 V CA -0.101 62.216 62.300 0.028 0.000 1.091 154 V CB -0.098 31.710 31.823 -0.026 0.000 0.960 154 V HN -0.006 nan 8.190 nan 0.000 0.476 155 F N 3.766 123.730 119.950 0.022 0.000 2.238 155 F HA 0.361 4.893 4.527 0.009 0.000 0.262 155 F C 1.124 176.966 175.800 0.069 0.000 1.196 155 F CA -0.054 57.975 58.000 0.048 0.000 1.056 155 F CB 0.274 39.311 39.000 0.062 0.000 1.032 155 F HN 0.567 nan 8.300 nan 0.000 0.545 156 L N 2.543 123.918 121.223 0.254 0.000 3.423 156 L HA -0.165 4.180 4.340 0.009 0.000 0.671 156 L C -0.343 176.577 176.870 0.083 0.000 1.083 156 L CA 0.453 55.346 54.840 0.088 0.000 1.201 156 L CB -1.799 40.303 42.059 0.072 0.000 1.578 156 L HN 0.498 nan 8.230 nan 0.000 0.839 157 T N 0.755 115.182 114.554 -0.211 0.000 2.903 157 T HA 0.498 4.853 4.350 0.009 0.000 0.314 157 T C 1.618 176.396 174.700 0.129 0.000 1.078 157 T CA 0.102 62.109 62.100 -0.153 0.000 1.114 157 T CB 1.295 69.945 68.868 -0.363 0.000 0.987 157 T HN 2.041 nan 8.240 nan 0.000 0.548 158 G N 0.389 109.242 108.800 0.089 0.000 2.245 158 G HA2 -0.224 3.742 3.960 0.009 0.000 0.264 158 G HA3 -0.224 3.742 3.960 0.009 0.000 0.264 158 G C -0.246 174.539 174.900 -0.192 0.000 0.985 158 G CA 0.042 45.129 45.100 -0.021 0.000 0.625 158 G HN 0.783 nan 8.290 nan 0.000 0.536 159 W N 0.782 122.099 121.300 0.028 0.000 2.761 159 W HA 0.654 5.319 4.660 0.009 0.000 0.340 159 W C -0.701 175.840 176.519 0.036 0.000 1.072 159 W CA -0.939 56.419 57.345 0.021 0.000 1.215 159 W CB 1.214 30.672 29.460 -0.003 0.000 1.420 159 W HN -0.109 nan 8.180 nan 0.000 0.519 160 D N 2.507 123.059 120.400 0.254 0.000 2.280 160 D HA 0.291 4.936 4.640 0.009 0.000 0.243 160 D C -0.172 176.232 176.300 0.173 0.000 1.129 160 D CA -0.185 53.919 54.000 0.172 0.000 0.848 160 D CB 1.236 42.104 40.800 0.114 0.000 1.107 160 D HN 0.165 nan 8.370 nan 0.000 0.471 161 I N 2.879 123.526 120.570 0.127 0.000 2.436 161 I HA -0.039 4.136 4.170 0.009 0.000 0.289 161 I C 1.520 177.674 176.117 0.062 0.000 1.083 161 I CA -0.098 61.248 61.300 0.077 0.000 1.372 161 I CB 0.909 38.939 38.000 0.051 0.000 1.408 161 I HN 0.256 nan 8.210 nan 0.000 0.516 162 E N 3.621 123.853 120.200 0.053 0.000 2.011 162 E HA 0.006 4.361 4.350 0.009 0.000 0.191 162 E C -0.122 176.504 176.600 0.042 0.000 0.980 162 E CA 0.991 57.417 56.400 0.044 0.000 0.814 162 E CB 0.294 30.016 29.700 0.036 0.000 0.775 162 E HN 0.706 nan 8.360 nan 0.000 0.454 163 S N -0.935 114.792 115.700 0.045 0.000 2.592 163 S HA 0.363 4.838 4.470 0.009 0.000 0.275 163 S C -1.197 173.473 174.600 0.116 0.000 1.169 163 S CA -0.845 57.393 58.200 0.063 0.000 0.958 163 S CB 0.236 63.452 63.200 0.027 0.000 1.095 163 S HN 0.191 nan 8.310 nan 0.000 0.471 164 F N 3.745 123.680 119.950 -0.025 0.000 2.405 164 F HA 0.660 5.192 4.527 0.008 0.000 0.355 164 F C 0.464 176.273 175.800 0.016 0.000 1.121 164 F CA 0.252 58.246 58.000 -0.010 0.000 1.112 164 F CB 1.014 40.011 39.000 -0.005 0.000 1.126 164 F HN 0.954 nan 8.300 nan 0.000 0.481 165 T N 2.536 116.758 114.554 -0.554 0.000 2.754 165 T HA 0.886 5.241 4.350 0.009 0.000 0.296 165 T C -1.126 173.210 174.700 -0.607 0.000 1.205 165 T CA -0.932 60.886 62.100 -0.470 0.000 1.009 165 T CB 1.510 70.240 68.868 -0.231 0.000 1.368 165 T HN 0.819 nan 8.240 nan 0.000 0.509 166 A N 0.342 122.867 122.820 -0.491 0.000 2.515 166 A HA 0.701 5.026 4.320 0.009 0.000 0.298 166 A C -0.716 176.629 177.584 -0.399 0.000 1.059 166 A CA -0.819 50.832 52.037 -0.642 0.000 0.698 166 A CB 1.749 20.014 19.000 -1.225 0.000 1.289 166 A HN 0.956 nan 8.150 nan 0.000 0.404 167 V N 3.758 123.480 119.914 -0.320 0.000 2.397 167 V HA 0.076 4.201 4.120 0.009 0.000 0.262 167 V C 1.747 177.737 176.094 -0.174 0.000 1.047 167 V CA 0.563 62.757 62.300 -0.176 0.000 1.003 167 V CB 0.288 32.062 31.823 -0.082 0.000 1.037 167 V HN 0.966 nan 8.190 nan 0.000 0.480 168 V N 2.857 122.687 119.914 -0.140 0.000 2.392 168 V HA -0.103 4.023 4.120 0.009 0.000 0.249 168 V C 1.082 177.133 176.094 -0.071 0.000 1.059 168 V CA 1.060 63.295 62.300 -0.108 0.000 1.051 168 V CB -0.778 30.999 31.823 -0.077 0.000 0.658 168 V HN 0.727 nan 8.190 nan 0.000 0.455 169 K N 2.863 123.227 120.400 -0.060 0.000 2.285 169 K HA 0.409 4.734 4.320 0.009 0.000 0.286 169 K C -2.496 174.082 176.600 -0.036 0.000 1.072 169 K CA -1.893 54.367 56.287 -0.044 0.000 0.913 169 K CB 0.464 32.938 32.500 -0.043 0.000 1.067 169 K HN 0.352 nan 8.250 nan 0.000 0.479 170 P HA 0.122 nan 4.420 nan 0.000 0.274 170 P C -0.880 176.403 177.300 -0.029 0.000 1.237 170 P CA -0.546 62.551 63.100 -0.004 0.000 0.793 170 P CB 0.817 32.523 31.700 0.011 0.000 0.977 171 A N 2.301 125.108 122.820 -0.022 0.000 2.253 171 A HA 0.361 4.686 4.320 0.009 0.000 0.316 171 A C -0.261 177.248 177.584 -0.125 0.000 1.327 171 A CA -0.566 51.387 52.037 -0.139 0.000 0.917 171 A CB -0.643 18.237 19.000 -0.199 0.000 1.162 171 A HN 0.443 nan 8.150 nan 0.000 0.535 172 N N 2.783 121.389 118.700 -0.156 0.000 2.602 172 N HA 0.429 5.174 4.740 0.009 0.000 0.238 172 N C -0.379 175.064 175.510 -0.112 0.000 1.084 172 N CA -0.052 52.959 53.050 -0.065 0.000 0.952 172 N CB -0.011 38.453 38.487 -0.037 0.000 1.244 172 N HN 0.585 nan 8.380 nan 0.000 0.512 173 F N 1.142 121.072 119.950 -0.035 0.000 2.080 173 F HA 0.390 4.922 4.527 0.008 0.000 0.258 173 F C 1.159 176.941 175.800 -0.029 0.000 1.131 173 F CA -0.147 57.831 58.000 -0.037 0.000 1.242 173 F CB 0.380 39.352 39.000 -0.046 0.000 1.701 173 F HN 0.303 nan 8.300 nan 0.000 0.494 174 A N 1.109 124.066 122.820 0.229 0.000 2.626 174 A HA 0.488 4.813 4.320 0.009 0.000 0.293 174 A C -1.532 176.101 177.584 0.082 0.000 1.111 174 A CA -0.416 51.684 52.037 0.106 0.000 0.874 174 A CB 0.171 19.207 19.000 0.060 0.000 1.451 174 A HN 0.572 nan 8.150 nan 0.000 0.396 175 L N 1.853 123.107 121.223 0.052 0.000 2.341 175 L HA 0.480 4.825 4.340 0.009 0.000 0.278 175 L C 0.333 177.205 176.870 0.004 0.000 1.005 175 L CA -0.399 54.450 54.840 0.014 0.000 0.818 175 L CB 1.383 43.429 42.059 -0.023 0.000 1.259 175 L HN 0.959 nan 8.230 nan 0.000 0.418 176 E N 3.018 123.217 120.200 -0.001 0.000 2.294 176 E HA -0.269 4.086 4.350 0.009 0.000 0.228 176 E C -0.871 175.729 176.600 0.000 0.000 1.253 176 E CA 0.802 57.200 56.400 -0.004 0.000 0.716 176 E CB -1.022 28.672 29.700 -0.011 0.000 1.184 176 E HN 0.669 nan 8.360 nan 0.000 0.374 177 D N 0.154 120.557 120.400 0.006 0.000 4.844 177 D HA -0.167 4.478 4.640 0.009 0.000 0.239 177 D C -0.266 176.038 176.300 0.007 0.000 1.115 177 D CA 1.477 55.481 54.000 0.006 0.000 1.241 177 D CB -0.086 40.716 40.800 0.003 0.000 0.748 177 D HN 0.465 nan 8.370 nan 0.000 0.368 178 R N 0.335 120.841 120.500 0.011 0.000 5.765 178 R HA -0.051 4.294 4.340 0.009 0.000 0.271 178 R C -0.200 176.113 176.300 0.021 0.000 0.786 178 R CA -0.434 55.673 56.100 0.012 0.000 1.465 178 R CB -0.599 29.705 30.300 0.008 0.000 1.429 178 R HN 0.361 nan 8.270 nan 0.000 0.703 179 L N 0.087 121.325 121.223 0.025 0.000 2.467 179 L HA 0.509 4.855 4.340 0.009 0.000 0.270 179 L C 0.118 177.015 176.870 0.045 0.000 1.205 179 L CA 0.444 55.309 54.840 0.041 0.000 0.828 179 L CB 0.475 42.553 42.059 0.031 0.000 1.101 179 L HN 0.431 nan 8.230 nan 0.000 0.479 180 E N 0.415 120.661 120.200 0.077 0.000 2.359 180 E HA 0.576 4.932 4.350 0.009 0.000 0.266 180 E C -1.201 175.461 176.600 0.104 0.000 0.920 180 E CA -1.007 55.436 56.400 0.072 0.000 0.788 180 E CB 2.018 31.749 29.700 0.052 0.000 1.279 180 E HN 0.666 nan 8.360 nan 0.000 0.438 181 S N 0.867 116.614 115.700 0.078 0.000 2.596 181 S HA 0.267 4.743 4.470 0.009 0.000 0.318 181 S C -0.999 173.657 174.600 0.092 0.000 1.097 181 S CA -0.642 57.605 58.200 0.078 0.000 1.080 181 S CB 0.598 63.823 63.200 0.042 0.000 0.991 181 S HN 0.363 nan 8.310 nan 0.000 0.471 182 K N 4.470 124.955 120.400 0.142 0.000 2.156 182 K HA 0.603 4.928 4.320 0.009 0.000 0.254 182 K C -1.412 175.277 176.600 0.149 0.000 0.950 182 K CA -0.706 55.673 56.287 0.155 0.000 0.849 182 K CB 0.878 33.515 32.500 0.228 0.000 1.100 182 K HN 0.573 nan 8.250 nan 0.000 0.434 183 L N 3.182 124.518 121.223 0.188 0.000 2.404 183 L HA 0.213 4.558 4.340 0.009 0.000 0.272 183 L C -1.044 175.975 176.870 0.249 0.000 0.980 183 L CA -0.892 54.048 54.840 0.166 0.000 0.836 183 L CB 1.885 44.041 42.059 0.161 0.000 1.238 183 L HN 0.696 nan 8.230 nan 0.000 0.408 184 D N 3.043 123.539 120.400 0.159 0.000 2.339 184 D HA 0.193 4.838 4.640 0.009 0.000 0.241 184 D C -1.066 175.186 176.300 -0.080 0.000 1.183 184 D CA 0.211 54.301 54.000 0.149 0.000 0.859 184 D CB 0.393 41.347 40.800 0.255 0.000 1.067 184 D HN 0.103 nan 8.370 nan 0.000 0.484 185 Y N 1.956 122.197 120.300 -0.098 0.000 2.342 185 Y HA 0.364 4.919 4.550 0.008 0.000 0.334 185 Y C 0.525 176.369 175.900 -0.094 0.000 1.067 185 Y CA -0.452 57.578 58.100 -0.117 0.000 1.128 185 Y CB 1.454 39.917 38.460 0.005 0.000 1.200 185 Y HN 0.198 nan 8.280 nan 0.000 0.464 186 Q N 3.021 122.778 119.800 -0.072 0.000 2.321 186 Q HA 0.503 4.848 4.340 0.009 0.000 0.270 186 Q C -1.781 174.239 176.000 0.033 0.000 1.032 186 Q CA -1.105 54.622 55.803 -0.127 0.000 0.784 186 Q CB 2.707 31.338 28.738 -0.179 0.000 1.264 186 Q HN 0.459 nan 8.270 nan 0.000 0.448 187 L N 2.942 124.163 121.223 -0.003 0.000 2.342 187 L HA 0.455 4.801 4.340 0.009 0.000 0.276 187 L C -1.126 175.666 176.870 -0.131 0.000 0.997 187 L CA -0.189 54.680 54.840 0.048 0.000 0.838 187 L CB 1.147 43.199 42.059 -0.013 0.000 1.224 187 L HN 0.492 nan 8.230 nan 0.000 0.416 188 R N 5.977 126.437 120.500 -0.068 0.000 2.368 188 R HA 0.726 5.071 4.340 0.009 0.000 0.302 188 R C -0.832 175.440 176.300 -0.046 0.000 1.002 188 R CA -0.557 55.498 56.100 -0.076 0.000 0.929 188 R CB 1.569 31.846 30.300 -0.038 0.000 1.073 188 R HN 0.817 nan 8.270 nan 0.000 0.464 189 I N -1.971 118.582 120.570 -0.028 0.000 2.827 189 I HA 0.416 4.591 4.170 0.009 0.000 0.298 189 I C -0.722 175.552 176.117 0.261 0.000 1.235 189 I CA -0.763 60.588 61.300 0.086 0.000 1.021 189 I CB 2.612 40.582 38.000 -0.049 0.000 1.259 189 I HN 0.193 nan 8.210 nan 0.000 0.427 190 S N 3.193 119.086 115.700 0.321 0.000 2.640 190 S HA 0.446 4.921 4.470 0.009 0.000 0.320 190 S C -0.304 174.399 174.600 0.172 0.000 1.097 190 S CA -0.585 57.769 58.200 0.257 0.000 1.092 190 S CB 1.196 64.479 63.200 0.138 0.000 0.988 190 S HN 0.720 nan 8.310 nan 0.000 0.470 191 R N 2.826 123.232 120.500 -0.157 0.000 2.583 191 R HA -0.018 4.327 4.340 0.009 0.000 0.274 191 R C -0.241 175.849 176.300 -0.349 0.000 0.998 191 R CA 0.548 56.138 56.100 -0.850 0.000 1.081 191 R CB 0.204 29.741 30.300 -1.272 0.000 0.940 191 R HN 0.551 nan 8.270 nan 0.000 0.413 192 Q N 4.509 124.092 119.800 -0.362 0.000 2.402 192 Q HA 0.042 4.387 4.340 0.009 0.000 0.238 192 Q C -0.271 175.544 176.000 -0.309 0.000 1.126 192 Q CA -0.410 55.273 55.803 -0.200 0.000 0.904 192 Q CB 0.266 28.915 28.738 -0.147 0.000 1.357 192 Q HN 0.631 nan 8.270 nan 0.000 0.491 193 Y N 1.740 121.793 120.300 -0.412 0.000 2.806 193 Y HA -0.110 4.445 4.550 0.008 0.000 0.216 193 Y C 1.544 177.311 175.900 -0.220 0.000 0.928 193 Y CA 0.342 58.044 58.100 -0.663 0.000 0.941 193 Y CB -0.946 37.215 38.460 -0.498 0.000 1.058 193 Y HN 0.556 nan 8.280 nan 0.000 0.498 194 F N 0.424 120.049 119.950 -0.542 0.000 2.557 194 F HA -0.502 4.030 4.527 0.009 0.000 0.706 194 F C 2.279 178.055 175.800 -0.039 0.000 0.487 194 F CA 3.716 61.516 58.000 -0.334 0.000 0.710 194 F CB -2.052 36.697 39.000 -0.417 0.000 1.594 194 F HN 0.509 nan 8.300 nan 0.000 0.267 195 S N -0.096 115.518 115.700 -0.143 0.000 2.444 195 S HA -0.284 4.191 4.470 0.009 0.000 0.244 195 S C 1.588 176.208 174.600 0.033 0.000 1.025 195 S CA 1.741 59.870 58.200 -0.119 0.000 0.995 195 S CB -1.096 62.210 63.200 0.176 0.000 0.781 195 S HN 0.650 nan 8.310 nan 0.000 0.496 196 Y N 1.424 121.609 120.300 -0.191 0.000 2.439 196 Y HA 0.237 4.792 4.550 0.009 0.000 0.292 196 Y C 2.074 177.891 175.900 -0.137 0.000 1.130 196 Y CA -0.687 57.333 58.100 -0.134 0.000 1.254 196 Y CB -0.786 37.585 38.460 -0.149 0.000 1.000 196 Y HN 0.305 nan 8.280 nan 0.000 0.554 197 I N 0.616 121.172 120.570 -0.023 0.000 2.094 197 I HA -0.192 3.983 4.170 0.009 0.000 0.234 197 I C -0.527 175.494 176.117 -0.159 0.000 1.063 197 I CA 1.014 62.263 61.300 -0.084 0.000 1.328 197 I CB -1.637 36.301 38.000 -0.102 0.000 1.058 197 I HN -0.005 nan 8.210 nan 0.000 0.400 198 P HA -0.039 nan 4.420 nan 0.000 0.239 198 P C 0.191 177.427 177.300 -0.107 0.000 1.184 198 P CA 1.318 64.319 63.100 -0.165 0.000 0.760 198 P CB -0.107 31.482 31.700 -0.185 0.000 0.884 199 N N -2.279 116.365 118.700 -0.093 0.000 2.297 199 N HA 0.133 4.878 4.740 0.009 0.000 0.208 199 N C 1.004 176.545 175.510 0.053 0.000 1.176 199 N CA 0.181 53.218 53.050 -0.023 0.000 0.882 199 N CB 0.506 38.963 38.487 -0.050 0.000 1.134 199 N HN -0.019 nan 8.380 nan 0.000 0.489 200 I N -0.120 120.429 120.570 -0.034 0.000 3.664 200 I HA 0.151 4.326 4.170 0.009 0.000 0.251 200 I C 1.508 177.492 176.117 -0.222 0.000 1.134 200 I CA 0.123 61.402 61.300 -0.035 0.000 1.520 200 I CB -0.696 37.285 38.000 -0.031 0.000 1.638 200 I HN -0.154 nan 8.210 nan 0.000 0.431 201 I N 1.934 122.416 120.570 -0.147 0.000 2.053 201 I HA -0.299 3.876 4.170 0.009 0.000 0.236 201 I C 2.773 178.684 176.117 -0.343 0.000 1.038 201 I CA 1.787 62.987 61.300 -0.167 0.000 1.304 201 I CB -1.360 36.621 38.000 -0.032 0.000 1.023 201 I HN 0.176 nan 8.210 nan 0.000 0.395 202 L N 0.415 121.406 121.223 -0.387 0.000 1.955 202 L HA -0.179 4.166 4.340 0.009 0.000 0.213 202 L C 0.256 176.494 176.870 -1.053 0.000 1.072 202 L CA 2.493 56.895 54.840 -0.730 0.000 0.755 202 L CB -2.703 38.994 42.059 -0.603 0.000 0.888 202 L HN 0.162 nan 8.230 nan 0.000 0.432 203 P HA -0.238 nan 4.420 nan 0.000 0.216 203 P C 1.919 178.756 177.300 -0.772 0.000 1.154 203 P CA 1.697 64.469 63.100 -0.546 0.000 0.865 203 P CB -0.150 31.415 31.700 -0.226 0.000 0.789 204 M N -1.692 117.325 119.600 -0.972 0.000 2.229 204 M HA -0.111 4.374 4.480 0.009 0.000 0.264 204 M C 1.692 177.615 176.300 -0.628 0.000 1.063 204 M CA 1.676 56.404 55.300 -0.954 0.000 1.114 204 M CB -0.475 31.661 32.600 -0.773 0.000 1.387 204 M HN -0.129 nan 8.290 nan 0.000 0.420 205 L N -0.535 120.288 121.223 -0.666 0.000 2.044 205 L HA -0.114 4.231 4.340 0.009 0.000 0.205 205 L C 2.269 178.597 176.870 -0.904 0.000 1.075 205 L CA 1.382 55.728 54.840 -0.824 0.000 0.747 205 L CB -0.823 40.813 42.059 -0.706 0.000 0.903 205 L HN 0.287 nan 8.230 nan 0.000 0.435 206 F N 0.701 120.303 119.950 -0.581 0.000 2.115 206 F HA -0.327 4.205 4.527 0.009 0.000 0.300 206 F C 2.516 178.116 175.800 -0.333 0.000 1.092 206 F CA 1.351 59.142 58.000 -0.348 0.000 1.245 206 F CB -0.552 38.361 39.000 -0.146 0.000 0.995 206 F HN 0.164 nan 8.300 nan 0.000 0.481 207 I N -0.901 119.585 120.570 -0.140 0.000 2.454 207 I HA -0.215 3.961 4.170 0.009 0.000 0.254 207 I C 2.222 178.197 176.117 -0.238 0.000 1.156 207 I CA 1.209 62.441 61.300 -0.114 0.000 1.433 207 I CB -0.539 37.433 38.000 -0.047 0.000 1.082 207 I HN 0.152 nan 8.210 nan 0.000 0.432 208 L N 0.583 121.503 121.223 -0.505 0.000 2.056 208 L HA -0.051 4.294 4.340 0.009 0.000 0.207 208 L C 2.166 178.376 176.870 -1.101 0.000 1.078 208 L CA 1.836 56.139 54.840 -0.895 0.000 0.749 208 L CB -0.684 40.707 42.059 -1.114 0.000 0.901 208 L HN 0.113 nan 8.230 nan 0.000 0.433 209 F N 0.234 119.779 119.950 -0.675 0.000 2.060 209 F HA -0.110 4.422 4.527 0.008 0.000 0.295 209 F C 2.462 178.070 175.800 -0.320 0.000 1.120 209 F CA 1.201 58.909 58.000 -0.486 0.000 1.205 209 F CB -1.306 37.679 39.000 -0.025 0.000 0.986 209 F HN -0.016 nan 8.300 nan 0.000 0.470 210 I N 0.313 120.876 120.570 -0.012 0.000 2.300 210 I HA -0.394 3.781 4.170 0.009 0.000 0.252 210 I C 2.672 178.739 176.117 -0.082 0.000 1.119 210 I CA 1.734 63.019 61.300 -0.025 0.000 1.384 210 I CB -0.659 37.327 38.000 -0.022 0.000 1.062 210 I HN 0.263 nan 8.210 nan 0.000 0.426 211 S N 1.679 117.248 115.700 -0.220 0.000 2.359 211 S HA -0.218 4.257 4.470 0.009 0.000 0.224 211 S C 1.441 175.931 174.600 -0.183 0.000 1.035 211 S CA 1.417 59.481 58.200 -0.226 0.000 1.018 211 S CB -0.727 62.215 63.200 -0.430 0.000 0.876 211 S HN 0.654 nan 8.310 nan 0.000 0.448 212 W N 2.881 124.025 121.300 -0.261 0.000 3.305 212 W HA 0.476 5.140 4.660 0.007 0.000 0.392 212 W C 1.199 177.559 176.519 -0.265 0.000 1.121 212 W CA -0.262 56.755 57.345 -0.548 0.000 1.909 212 W CB -1.799 27.320 29.460 -0.569 0.000 1.065 212 W HN 0.334 nan 8.180 nan 0.000 0.714 213 T N -2.744 111.923 114.554 0.188 0.000 3.163 213 T HA 0.232 4.587 4.350 0.009 0.000 0.260 213 T C 1.533 176.348 174.700 0.193 0.000 1.156 213 T CA 0.812 63.036 62.100 0.206 0.000 1.072 213 T CB -0.181 68.721 68.868 0.057 0.000 0.937 213 T HN 0.233 nan 8.240 nan 0.000 0.528 214 A N 0.054 122.867 122.820 -0.012 0.000 2.259 214 A HA 0.448 4.773 4.320 0.009 0.000 0.208 214 A C 1.419 179.029 177.584 0.043 0.000 1.201 214 A CA -0.240 51.783 52.037 -0.023 0.000 0.824 214 A CB -0.960 17.979 19.000 -0.102 0.000 0.838 214 A HN 0.667 nan 8.150 nan 0.000 0.485 215 F N -2.496 117.553 119.950 0.165 0.000 2.776 215 F HA 0.037 4.568 4.527 0.006 0.000 0.300 215 F C 1.317 176.977 175.800 -0.232 0.000 1.116 215 F CA -0.309 57.612 58.000 -0.131 0.000 1.375 215 F CB 0.255 39.022 39.000 -0.388 0.000 1.109 215 F HN 0.456 nan 8.300 nan 0.000 0.585 216 W N 0.471 121.840 121.300 0.115 0.000 2.926 216 W HA 0.298 4.962 4.660 0.007 0.000 0.419 216 W C 0.400 176.947 176.519 0.047 0.000 0.993 216 W CA -0.021 57.363 57.345 0.064 0.000 2.025 216 W CB 0.430 29.916 29.460 0.043 0.000 1.152 216 W HN -0.243 nan 8.180 nan 0.000 0.659 217 S N -0.306 115.522 115.700 0.213 0.000 2.542 217 S HA 0.397 4.873 4.470 0.009 0.000 0.293 217 S C 0.289 174.957 174.600 0.113 0.000 1.089 217 S CA -0.116 58.171 58.200 0.144 0.000 0.961 217 S CB 2.306 65.578 63.200 0.120 0.000 1.062 217 S HN -0.070 nan 8.310 nan 0.000 0.483 218 T N 1.593 116.206 114.554 0.099 0.000 3.044 218 T HA 0.269 4.624 4.350 0.009 0.000 0.260 218 T C 0.233 175.010 174.700 0.128 0.000 1.019 218 T CA 0.301 62.460 62.100 0.098 0.000 0.921 218 T CB -0.354 68.557 68.868 0.071 0.000 1.053 218 T HN 0.708 nan 8.240 nan 0.000 0.533 219 S N 0.910 116.681 115.700 0.118 0.000 2.452 219 S HA 0.318 4.793 4.470 0.009 0.000 0.284 219 S C 0.669 175.356 174.600 0.145 0.000 1.171 219 S CA -0.756 57.521 58.200 0.128 0.000 1.064 219 S CB 0.787 64.037 63.200 0.083 0.000 0.967 219 S HN 0.307 nan 8.310 nan 0.000 0.484 220 Y N 4.106 124.414 120.300 0.013 0.000 2.224 220 Y HA -0.044 4.509 4.550 0.005 0.000 0.289 220 Y C 2.270 178.128 175.900 -0.070 0.000 1.146 220 Y CA 1.559 59.605 58.100 -0.090 0.000 1.182 220 Y CB -0.869 37.373 38.460 -0.363 0.000 0.983 220 Y HN 0.898 nan 8.280 nan 0.000 0.524 221 A N 0.332 123.128 122.820 -0.039 0.000 1.832 221 A HA -0.067 4.258 4.320 0.009 0.000 0.214 221 A C 2.419 179.940 177.584 -0.104 0.000 1.200 221 A CA 1.944 53.919 52.037 -0.103 0.000 0.610 221 A CB -1.571 17.421 19.000 -0.015 0.000 0.842 221 A HN 0.510 nan 8.150 nan 0.000 0.444 222 A N -0.412 122.384 122.820 -0.040 0.000 2.125 222 A HA -0.154 4.171 4.320 0.009 0.000 0.219 222 A C 1.801 179.359 177.584 -0.044 0.000 1.156 222 A CA 1.829 53.848 52.037 -0.029 0.000 0.671 222 A CB -0.600 18.402 19.000 0.003 0.000 0.794 222 A HN 0.558 nan 8.150 nan 0.000 0.459 223 N N -0.169 118.488 118.700 -0.070 0.000 2.251 223 N HA -0.080 4.665 4.740 0.009 0.000 0.181 223 N C 1.926 177.353 175.510 -0.137 0.000 1.019 223 N CA 1.710 54.716 53.050 -0.074 0.000 0.862 223 N CB -0.524 37.951 38.487 -0.019 0.000 0.992 223 N HN 0.445 nan 8.380 nan 0.000 0.429 224 V N -1.141 118.609 119.914 -0.273 0.000 2.295 224 V HA -0.172 3.953 4.120 0.009 0.000 0.246 224 V C 2.028 178.046 176.094 -0.128 0.000 1.049 224 V CA 2.020 64.164 62.300 -0.260 0.000 1.024 224 V CB -1.502 30.070 31.823 -0.418 0.000 0.648 224 V HN 0.108 nan 8.190 nan 0.000 0.447 225 T N 1.080 115.567 114.554 -0.112 0.000 2.653 225 T HA -0.222 4.133 4.350 0.009 0.000 0.268 225 T C 1.823 176.503 174.700 -0.033 0.000 1.035 225 T CA 2.507 64.573 62.100 -0.058 0.000 1.154 225 T CB -0.520 68.319 68.868 -0.047 0.000 0.862 225 T HN 0.397 nan 8.240 nan 0.000 0.441 226 L N 0.870 122.071 121.223 -0.037 0.000 1.961 226 L HA -0.023 4.322 4.340 0.009 0.000 0.210 226 L C 2.566 179.434 176.870 -0.004 0.000 1.072 226 L CA 1.625 56.452 54.840 -0.021 0.000 0.749 226 L CB -0.868 41.175 42.059 -0.027 0.000 0.889 226 L HN 0.113 nan 8.230 nan 0.000 0.432 227 V N -1.697 118.211 119.914 -0.009 0.000 2.515 227 V HA -0.197 3.928 4.120 0.009 0.000 0.250 227 V C 2.427 178.597 176.094 0.126 0.000 1.058 227 V CA 1.298 63.622 62.300 0.040 0.000 1.064 227 V CB -0.286 31.552 31.823 0.025 0.000 0.675 227 V HN 0.302 nan 8.190 nan 0.000 0.461 228 V N -0.400 119.551 119.914 0.062 0.000 2.346 228 V HA -0.176 3.949 4.120 0.009 0.000 0.244 228 V C 2.598 178.725 176.094 0.055 0.000 1.037 228 V CA 2.133 64.472 62.300 0.065 0.000 1.029 228 V CB -0.137 31.697 31.823 0.017 0.000 0.663 228 V HN 0.554 nan 8.190 nan 0.000 0.454 229 S N 0.349 116.070 115.700 0.035 0.000 2.374 229 S HA -0.252 4.223 4.470 0.009 0.000 0.227 229 S C 2.138 176.766 174.600 0.046 0.000 1.037 229 S CA 2.219 60.437 58.200 0.029 0.000 1.024 229 S CB -0.487 62.724 63.200 0.017 0.000 0.861 229 S HN 0.891 nan 8.310 nan 0.000 0.456 230 T N 0.627 115.233 114.554 0.087 0.000 2.857 230 T HA 0.029 4.384 4.350 0.009 0.000 0.266 230 T C 1.760 176.483 174.700 0.039 0.000 1.048 230 T CA 0.936 63.114 62.100 0.129 0.000 1.139 230 T CB -0.590 68.403 68.868 0.208 0.000 0.874 230 T HN 0.192 nan 8.240 nan 0.000 0.455 231 L N 1.241 122.462 121.223 -0.005 0.000 2.021 231 L HA -0.011 4.334 4.340 0.009 0.000 0.215 231 L C 2.390 179.152 176.870 -0.180 0.000 1.074 231 L CA 1.502 56.099 54.840 -0.404 0.000 0.760 231 L CB -0.892 41.131 42.059 -0.060 0.000 0.889 231 L HN 0.348 nan 8.230 nan 0.000 0.433 232 I N -0.633 119.913 120.570 -0.040 0.000 2.118 232 I HA -0.382 3.793 4.170 0.009 0.000 0.241 232 I C 2.566 178.683 176.117 -0.000 0.000 1.070 232 I CA 1.519 62.816 61.300 -0.005 0.000 1.327 232 I CB -0.616 37.387 38.000 0.004 0.000 1.034 232 I HN 0.425 nan 8.210 nan 0.000 0.405 233 A N -0.425 122.411 122.820 0.027 0.000 1.940 233 A HA -0.312 4.013 4.320 0.009 0.000 0.219 233 A C 2.283 179.985 177.584 0.195 0.000 1.176 233 A CA 1.907 54.007 52.037 0.105 0.000 0.631 233 A CB -1.151 17.946 19.000 0.162 0.000 0.814 233 A HN 0.593 nan 8.150 nan 0.000 0.446 234 H N -0.204 118.826 119.070 -0.067 0.000 2.457 234 H HA -0.028 4.533 4.556 0.009 0.000 0.294 234 H C 1.816 177.071 175.328 -0.122 0.000 1.064 234 H CA 1.597 57.543 56.048 -0.170 0.000 1.330 234 H CB -0.017 29.408 29.762 -0.561 0.000 1.395 234 H HN 0.522 nan 8.280 nan 0.000 0.541 235 I N 0.627 121.140 120.570 -0.095 0.000 2.286 235 I HA -0.178 3.997 4.170 0.009 0.000 0.245 235 I C 3.009 179.081 176.117 -0.075 0.000 1.104 235 I CA 0.838 62.126 61.300 -0.020 0.000 1.397 235 I CB -0.422 37.620 38.000 0.070 0.000 1.072 235 I HN 0.199 nan 8.210 nan 0.000 0.417 236 A N 0.986 123.757 122.820 -0.081 0.000 1.908 236 A HA -0.207 4.118 4.320 0.009 0.000 0.218 236 A C 2.108 179.524 177.584 -0.281 0.000 1.181 236 A CA 1.711 53.640 52.037 -0.179 0.000 0.627 236 A CB -0.942 17.927 19.000 -0.218 0.000 0.818 236 A HN 0.342 nan 8.150 nan 0.000 0.445 237 F N -0.304 119.522 119.950 -0.206 0.000 2.128 237 F HA -0.083 4.449 4.527 0.008 0.000 0.295 237 F C 2.241 177.880 175.800 -0.268 0.000 1.100 237 F CA 1.456 59.317 58.000 -0.231 0.000 1.260 237 F CB -0.601 38.252 39.000 -0.245 0.000 1.009 237 F HN 0.329 nan 8.300 nan 0.000 0.476 238 N N 1.014 119.593 118.700 -0.201 0.000 2.060 238 N HA -0.234 4.511 4.740 0.009 0.000 0.195 238 N C 1.781 177.230 175.510 -0.102 0.000 1.028 238 N CA 1.821 54.751 53.050 -0.200 0.000 0.861 238 N CB -0.390 37.975 38.487 -0.202 0.000 1.029 238 N HN 0.275 nan 8.380 nan 0.000 0.428 239 I N -0.408 120.105 120.570 -0.095 0.000 2.252 239 I HA -0.211 3.964 4.170 0.009 0.000 0.245 239 I C 2.091 178.138 176.117 -0.117 0.000 1.102 239 I CA 0.544 61.789 61.300 -0.091 0.000 1.385 239 I CB -0.219 37.729 38.000 -0.086 0.000 1.064 239 I HN 0.290 nan 8.210 nan 0.000 0.414 240 L N 0.411 121.545 121.223 -0.148 0.000 2.042 240 L HA -0.195 4.150 4.340 0.009 0.000 0.210 240 L C 2.296 179.084 176.870 -0.136 0.000 1.076 240 L CA 1.930 56.674 54.840 -0.160 0.000 0.749 240 L CB -0.444 41.480 42.059 -0.226 0.000 0.893 240 L HN -0.016 nan 8.230 nan 0.000 0.432 241 V N -0.539 119.302 119.914 -0.123 0.000 2.283 241 V HA -0.234 3.891 4.120 0.009 0.000 0.243 241 V C 2.474 178.463 176.094 -0.175 0.000 1.039 241 V CA 1.707 63.926 62.300 -0.135 0.000 1.016 241 V CB -0.773 30.990 31.823 -0.100 0.000 0.650 241 V HN 0.546 nan 8.190 nan 0.000 0.449 242 E N -0.156 119.954 120.200 -0.150 0.000 2.301 242 E HA -0.275 4.080 4.350 0.009 0.000 0.202 242 E C 2.032 178.536 176.600 -0.159 0.000 1.017 242 E CA 1.871 58.181 56.400 -0.151 0.000 0.831 242 E CB -0.010 29.628 29.700 -0.103 0.000 0.742 242 E HN 0.669 nan 8.360 nan 0.000 0.491 243 T N 0.645 115.112 114.554 -0.143 0.000 2.755 243 T HA -0.030 4.325 4.350 0.009 0.000 0.251 243 T C 0.876 175.500 174.700 -0.127 0.000 1.044 243 T CA 0.728 62.755 62.100 -0.121 0.000 1.154 243 T CB -0.069 68.739 68.868 -0.100 0.000 0.866 243 T HN 0.191 nan 8.240 nan 0.000 0.416 244 N N 2.239 120.866 118.700 -0.120 0.000 2.926 244 N HA 0.204 4.949 4.740 0.009 0.000 0.284 244 N C -0.935 174.489 175.510 -0.144 0.000 1.303 244 N CA 0.216 53.216 53.050 -0.084 0.000 1.062 244 N CB 0.003 38.470 38.487 -0.032 0.000 1.389 244 N HN 0.172 nan 8.380 nan 0.000 0.538 245 L N 0.974 122.056 121.223 -0.234 0.000 2.795 245 L HA 0.312 4.657 4.340 0.009 0.000 0.260 245 L C -2.452 174.195 176.870 -0.372 0.000 0.935 245 L CA -1.548 53.033 54.840 -0.433 0.000 0.985 245 L CB 2.329 44.057 42.059 -0.551 0.000 1.433 245 L HN -0.030 nan 8.230 nan 0.000 0.447 246 P HA 0.131 nan 4.420 nan 0.000 0.271 246 P C -0.907 176.251 177.300 -0.237 0.000 1.244 246 P CA -0.425 62.530 63.100 -0.241 0.000 0.793 246 P CB 0.563 32.169 31.700 -0.158 0.000 0.984 247 K N 1.274 121.587 120.400 -0.145 0.000 2.155 247 K HA 0.129 4.454 4.320 0.009 0.000 0.240 247 K C 0.537 177.047 176.600 -0.151 0.000 1.193 247 K CA 0.148 56.349 56.287 -0.142 0.000 1.104 247 K CB -1.240 31.205 32.500 -0.091 0.000 1.558 247 K HN 0.526 nan 8.250 nan 0.000 0.313 248 T N -0.747 113.649 114.554 -0.264 0.000 2.940 248 T HA 0.137 4.492 4.350 0.009 0.000 0.309 248 T C -1.402 173.102 174.700 -0.327 0.000 1.056 248 T CA -1.068 60.779 62.100 -0.420 0.000 1.137 248 T CB 0.750 68.970 68.868 -1.080 0.000 0.976 248 T HN 0.166 nan 8.240 nan 0.000 0.547 249 P HA 0.144 nan 4.420 nan 0.000 0.236 249 P C -0.220 177.104 177.300 0.040 0.000 1.177 249 P CA 0.328 63.422 63.100 -0.009 0.000 0.773 249 P CB -0.228 31.538 31.700 0.111 0.000 0.878 250 Y N -2.286 118.051 120.300 0.061 0.000 2.654 250 Y HA 0.764 5.319 4.550 0.009 0.000 0.327 250 Y C 0.194 176.146 175.900 0.088 0.000 1.122 250 Y CA -2.390 55.750 58.100 0.066 0.000 1.227 250 Y CB 0.019 38.528 38.460 0.081 0.000 1.370 250 Y HN -0.363 nan 8.280 nan 0.000 0.528 251 M N 1.862 121.638 119.600 0.294 0.000 2.264 251 M HA 0.348 4.833 4.480 0.009 0.000 0.352 251 M C -0.309 176.277 176.300 0.478 0.000 1.173 251 M CA -0.141 55.310 55.300 0.253 0.000 1.075 251 M CB 1.310 34.058 32.600 0.246 0.000 1.621 251 M HN 0.867 nan 8.290 nan 0.000 0.457 252 T N 3.520 118.283 114.554 0.349 0.000 2.882 252 T HA 0.204 4.559 4.350 0.009 0.000 0.287 252 T C 0.741 175.677 174.700 0.394 0.000 0.992 252 T CA -0.263 62.111 62.100 0.456 0.000 1.076 252 T CB 0.364 69.377 68.868 0.241 0.000 0.961 252 T HN 0.673 nan 8.240 nan 0.000 0.490 253 Y N 3.621 124.052 120.300 0.217 0.000 2.069 253 Y HA -0.156 4.400 4.550 0.009 0.000 0.278 253 Y C 2.661 178.470 175.900 -0.151 0.000 1.175 253 Y CA 2.680 60.448 58.100 -0.553 0.000 1.134 253 Y CB -0.695 37.562 38.460 -0.337 0.000 0.965 253 Y HN 0.718 nan 8.280 nan 0.000 0.498 254 T N -0.769 113.793 114.554 0.012 0.000 3.055 254 T HA 0.027 4.383 4.350 0.009 0.000 0.265 254 T C 1.806 176.486 174.700 -0.034 0.000 1.111 254 T CA 1.057 63.129 62.100 -0.046 0.000 1.118 254 T CB -0.804 68.223 68.868 0.264 0.000 0.909 254 T HN 0.553 nan 8.240 nan 0.000 0.501 255 G N -0.149 108.663 108.800 0.020 0.000 2.623 255 G HA2 0.264 4.229 3.960 0.009 0.000 0.214 255 G HA3 0.264 4.229 3.960 0.009 0.000 0.214 255 G C 1.647 176.613 174.900 0.110 0.000 1.138 255 G CA 0.695 45.822 45.100 0.046 0.000 0.794 255 G HN 0.554 nan 8.290 nan 0.000 0.535 256 A N 1.755 124.612 122.820 0.061 0.000 1.840 256 A HA 0.089 4.415 4.320 0.009 0.000 0.214 256 A C 2.378 180.032 177.584 0.118 0.000 1.198 256 A CA 1.284 53.408 52.037 0.145 0.000 0.608 256 A CB -0.529 18.543 19.000 0.119 0.000 0.839 256 A HN 0.594 nan 8.150 nan 0.000 0.443 257 I N -1.881 118.623 120.570 -0.109 0.000 2.264 257 I HA -0.195 3.980 4.170 0.009 0.000 0.248 257 I C 2.197 178.348 176.117 0.055 0.000 1.111 257 I CA 2.060 63.314 61.300 -0.078 0.000 1.382 257 I CB -0.340 37.511 38.000 -0.247 0.000 1.060 257 I HN 0.323 nan 8.210 nan 0.000 0.418 258 I N 0.007 120.622 120.570 0.076 0.000 2.676 258 I HA -0.220 3.955 4.170 0.009 0.000 0.259 258 I C 2.251 178.516 176.117 0.247 0.000 1.194 258 I CA 1.023 62.411 61.300 0.147 0.000 1.473 258 I CB -0.020 38.005 38.000 0.041 0.000 1.096 258 I HN 0.343 nan 8.210 nan 0.000 0.443 259 F N 0.556 120.604 119.950 0.163 0.000 2.262 259 F HA -0.082 4.450 4.527 0.009 0.000 0.292 259 F C 2.214 178.194 175.800 0.299 0.000 1.081 259 F CA 1.144 59.325 58.000 0.302 0.000 1.355 259 F CB -0.253 38.885 39.000 0.230 0.000 1.069 259 F HN -0.066 nan 8.300 nan 0.000 0.506 260 M N 0.333 120.011 119.600 0.130 0.000 2.108 260 M HA -0.204 4.281 4.480 0.009 0.000 0.261 260 M C 1.907 178.307 176.300 0.166 0.000 1.066 260 M CA 1.737 57.095 55.300 0.097 0.000 1.107 260 M CB -0.457 32.274 32.600 0.218 0.000 1.356 260 M HN 0.185 nan 8.290 nan 0.000 0.406 261 I N 0.022 120.641 120.570 0.082 0.000 2.335 261 I HA -0.309 3.866 4.170 0.009 0.000 0.251 261 I C 2.121 178.228 176.117 -0.018 0.000 1.129 261 I CA 1.516 62.769 61.300 -0.078 0.000 1.402 261 I CB -1.729 36.014 38.000 -0.428 0.000 1.069 261 I HN 0.305 nan 8.210 nan 0.000 0.424 262 Y N 0.596 120.890 120.300 -0.010 0.000 2.274 262 Y HA -0.207 4.348 4.550 0.008 0.000 0.290 262 Y C 2.335 178.288 175.900 0.088 0.000 1.145 262 Y CA 1.036 59.145 58.100 0.015 0.000 1.203 262 Y CB -0.488 37.933 38.460 -0.065 0.000 0.984 262 Y HN 0.072 nan 8.280 nan 0.000 0.533 263 L N -1.960 119.371 121.223 0.179 0.000 2.044 263 L HA -0.146 4.199 4.340 0.009 0.000 0.205 263 L C 2.034 179.023 176.870 0.198 0.000 1.075 263 L CA 1.454 56.375 54.840 0.135 0.000 0.747 263 L CB -1.498 40.562 42.059 0.002 0.000 0.903 263 L HN 0.074 nan 8.230 nan 0.000 0.435 264 F N -1.808 118.187 119.950 0.075 0.000 2.307 264 F HA -0.236 4.296 4.527 0.008 0.000 0.301 264 F C 2.104 177.947 175.800 0.071 0.000 1.076 264 F CA 1.137 59.150 58.000 0.022 0.000 1.383 264 F CB -0.716 38.258 39.000 -0.045 0.000 1.055 264 F HN 0.081 nan 8.300 nan 0.000 0.526 265 Y N -2.826 117.617 120.300 0.239 0.000 2.475 265 Y HA -0.091 4.463 4.550 0.008 0.000 0.289 265 Y C 2.105 178.161 175.900 0.260 0.000 1.121 265 Y CA 0.578 58.796 58.100 0.197 0.000 1.257 265 Y CB -0.376 38.157 38.460 0.121 0.000 1.026 265 Y HN 0.043 nan 8.280 nan 0.000 0.555 266 F N -0.221 119.881 119.950 0.254 0.000 2.147 266 F HA -0.096 4.438 4.527 0.011 0.000 0.291 266 F C 2.382 178.284 175.800 0.169 0.000 1.093 266 F CA 1.258 59.364 58.000 0.176 0.000 1.263 266 F CB -0.725 38.341 39.000 0.111 0.000 1.036 266 F HN -0.131 nan 8.300 nan 0.000 0.481 267 V N -0.417 119.623 119.914 0.211 0.000 2.515 267 V HA -0.094 4.031 4.120 0.009 0.000 0.250 267 V C 2.350 178.671 176.094 0.377 0.000 1.058 267 V CA 1.485 63.879 62.300 0.156 0.000 1.064 267 V CB -1.936 29.904 31.823 0.028 0.000 0.675 267 V HN 0.343 nan 8.190 nan 0.000 0.461 268 A N 0.610 123.753 122.820 0.537 0.000 1.873 268 A HA -0.144 4.181 4.320 0.009 0.000 0.218 268 A C 2.447 180.207 177.584 0.294 0.000 1.193 268 A CA 2.621 55.030 52.037 0.621 0.000 0.629 268 A CB -1.129 18.159 19.000 0.480 0.000 0.826 268 A HN 0.465 nan 8.150 nan 0.000 0.447 269 V N 0.550 120.556 119.914 0.155 0.000 2.255 269 V HA -0.270 3.855 4.120 0.009 0.000 0.247 269 V C 2.475 178.574 176.094 0.009 0.000 1.051 269 V CA 1.887 64.216 62.300 0.049 0.000 1.018 269 V CB -0.661 31.146 31.823 -0.026 0.000 0.641 269 V HN 0.528 nan 8.190 nan 0.000 0.445 270 I N -0.067 120.438 120.570 -0.108 0.000 2.091 270 I HA -0.302 3.873 4.170 0.009 0.000 0.240 270 I C 2.595 178.737 176.117 0.042 0.000 1.046 270 I CA 2.018 63.262 61.300 -0.093 0.000 1.306 270 I CB -1.312 36.620 38.000 -0.113 0.000 1.018 270 I HN 0.497 nan 8.210 nan 0.000 0.404 271 E N 1.143 121.415 120.200 0.119 0.000 2.013 271 E HA -0.219 4.136 4.350 0.009 0.000 0.202 271 E C 2.279 178.964 176.600 0.142 0.000 1.018 271 E CA 2.812 59.286 56.400 0.123 0.000 0.834 271 E CB -0.353 29.429 29.700 0.137 0.000 0.770 271 E HN 0.374 nan 8.360 nan 0.000 0.459 272 V N -0.458 119.572 119.914 0.193 0.000 2.453 272 V HA -0.225 3.901 4.120 0.009 0.000 0.252 272 V C 2.296 178.563 176.094 0.287 0.000 1.068 272 V CA 2.527 64.962 62.300 0.224 0.000 1.070 272 V CB -1.427 30.509 31.823 0.189 0.000 0.664 272 V HN 0.141 nan 8.190 nan 0.000 0.461 273 T N -0.247 114.456 114.554 0.248 0.000 2.915 273 T HA -0.027 4.328 4.350 0.009 0.000 0.269 273 T C 1.863 176.649 174.700 0.143 0.000 1.071 273 T CA 1.641 63.883 62.100 0.238 0.000 1.132 273 T CB 0.057 69.014 68.868 0.148 0.000 0.878 273 T HN 0.394 nan 8.240 nan 0.000 0.479 274 V N 1.177 121.165 119.914 0.122 0.000 2.426 274 V HA -0.001 4.124 4.120 0.009 0.000 0.242 274 V C 2.388 178.549 176.094 0.112 0.000 1.036 274 V CA 1.023 63.387 62.300 0.106 0.000 1.044 274 V CB -0.329 31.532 31.823 0.064 0.000 0.688 274 V HN 0.420 nan 8.190 nan 0.000 0.462 275 Q N -0.757 119.104 119.800 0.102 0.000 2.615 275 Q HA -0.264 4.081 4.340 0.009 0.000 0.220 275 Q C 1.611 177.680 176.000 0.116 0.000 0.981 275 Q CA 1.571 57.423 55.803 0.081 0.000 0.939 275 Q CB -0.059 28.728 28.738 0.081 0.000 0.982 275 Q HN 0.855 nan 8.270 nan 0.000 0.550 276 H N -1.652 117.417 119.070 -0.001 0.000 2.426 276 H HA 0.007 4.565 4.556 0.003 0.000 0.286 276 H C 0.997 176.288 175.328 -0.062 0.000 0.990 276 H CA 0.463 56.458 56.048 -0.088 0.000 1.237 276 H CB -0.305 29.265 29.762 -0.321 0.000 1.466 276 H HN 0.271 nan 8.280 nan 0.000 0.525 277 Y N 0.694 120.928 120.300 -0.110 0.000 2.569 277 Y HA -0.075 4.482 4.550 0.011 0.000 0.293 277 Y C 1.333 177.156 175.900 -0.129 0.000 1.144 277 Y CA 0.975 58.993 58.100 -0.136 0.000 1.321 277 Y CB 0.148 38.573 38.460 -0.058 0.000 0.982 277 Y HN 0.233 nan 8.280 nan 0.000 0.558 278 L N -0.648 120.524 121.223 -0.085 0.000 2.286 278 L HA -0.053 4.292 4.340 0.009 0.000 0.203 278 L C 2.353 179.126 176.870 -0.163 0.000 1.068 278 L CA 0.672 55.441 54.840 -0.118 0.000 0.811 278 L CB -0.526 41.509 42.059 -0.040 0.000 0.989 278 L HN 0.012 nan 8.230 nan 0.000 0.467 279 K N 1.204 121.509 120.400 -0.158 0.000 2.097 279 K HA -0.143 4.183 4.320 0.009 0.000 0.206 279 K C 1.824 178.300 176.600 -0.208 0.000 1.049 279 K CA 1.862 58.059 56.287 -0.151 0.000 0.933 279 K CB 0.115 32.551 32.500 -0.106 0.000 0.717 279 K HN 0.303 nan 8.250 nan 0.000 0.442 280 V N -1.565 118.153 119.914 -0.327 0.000 3.406 280 V HA 0.088 4.213 4.120 0.009 0.000 0.263 280 V C 0.931 176.849 176.094 -0.293 0.000 1.172 280 V CA 0.758 62.867 62.300 -0.320 0.000 1.140 280 V CB 0.028 31.594 31.823 -0.429 0.000 0.784 280 V HN 0.116 nan 8.190 nan 0.000 0.467 281 E N 1.260 121.265 120.200 -0.325 0.000 2.303 281 E HA 0.229 4.584 4.350 0.009 0.000 0.211 281 E C 0.709 177.199 176.600 -0.184 0.000 1.223 281 E CA 0.151 56.372 56.400 -0.298 0.000 1.344 281 E CB -0.143 29.329 29.700 -0.380 0.000 1.299 281 E HN 0.671 nan 8.360 nan 0.000 0.441 282 S N 0.911 116.520 115.700 -0.152 0.000 3.311 282 S HA -0.255 4.221 4.470 0.009 0.000 0.373 282 S C 0.741 175.286 174.600 -0.092 0.000 0.945 282 S CA 0.939 59.076 58.200 -0.106 0.000 1.238 282 S CB -0.850 62.298 63.200 -0.087 0.000 0.893 282 S HN 0.512 nan 8.310 nan 0.000 0.478 283 Q N -0.952 118.789 119.800 -0.099 0.000 2.144 283 Q HA 0.188 4.533 4.340 0.009 0.000 0.305 283 Q C -2.220 173.738 176.000 -0.069 0.000 0.876 283 Q CA -1.323 54.434 55.803 -0.078 0.000 1.130 283 Q CB 0.584 29.275 28.738 -0.079 0.000 1.267 283 Q HN 0.243 nan 8.270 nan 0.000 0.433 284 P HA -0.088 nan 4.420 nan 0.000 0.234 284 P C 0.721 177.992 177.300 -0.049 0.000 1.162 284 P CA 1.000 64.066 63.100 -0.057 0.000 0.759 284 P CB 0.168 31.838 31.700 -0.050 0.000 0.813 285 A N 0.010 122.801 122.820 -0.047 0.000 1.855 285 A HA -0.187 4.138 4.320 0.009 0.000 0.215 285 A C 2.406 179.962 177.584 -0.046 0.000 1.191 285 A CA 1.652 53.663 52.037 -0.043 0.000 0.613 285 A CB -0.888 18.088 19.000 -0.039 0.000 0.829 285 A HN 0.032 nan 8.150 nan 0.000 0.442 286 R N -0.454 120.019 120.500 -0.046 0.000 2.075 286 R HA 0.111 4.456 4.340 0.009 0.000 0.226 286 R C 2.267 178.537 176.300 -0.050 0.000 1.114 286 R CA 1.459 57.532 56.100 -0.045 0.000 0.972 286 R CB -0.597 29.681 30.300 -0.037 0.000 0.869 286 R HN 0.424 nan 8.270 nan 0.000 0.437 287 A N 0.455 123.245 122.820 -0.049 0.000 1.851 287 A HA -0.118 4.207 4.320 0.009 0.000 0.216 287 A C 2.172 179.720 177.584 -0.059 0.000 1.195 287 A CA 1.878 53.888 52.037 -0.045 0.000 0.622 287 A CB -1.157 17.817 19.000 -0.043 0.000 0.831 287 A HN 0.435 nan 8.150 nan 0.000 0.444 288 A N -1.077 121.706 122.820 -0.062 0.000 2.255 288 A HA 0.212 4.537 4.320 0.009 0.000 0.206 288 A C 2.079 179.601 177.584 -0.103 0.000 1.193 288 A CA 1.430 53.419 52.037 -0.081 0.000 0.794 288 A CB -0.571 18.390 19.000 -0.065 0.000 0.794 288 A HN 0.518 nan 8.150 nan 0.000 0.481 289 S N -0.596 115.048 115.700 -0.093 0.000 2.404 289 S HA 0.034 4.509 4.470 0.009 0.000 0.223 289 S C 1.839 176.361 174.600 -0.130 0.000 1.040 289 S CA 0.704 58.843 58.200 -0.101 0.000 0.957 289 S CB -0.333 62.822 63.200 -0.075 0.000 0.826 289 S HN 0.522 nan 8.310 nan 0.000 0.491 290 I N 1.450 121.948 120.570 -0.121 0.000 2.127 290 I HA -0.194 3.981 4.170 0.009 0.000 0.241 290 I C 2.399 178.367 176.117 -0.249 0.000 1.075 290 I CA 1.658 62.868 61.300 -0.150 0.000 1.334 290 I CB -0.636 37.303 38.000 -0.102 0.000 1.040 290 I HN 0.351 nan 8.210 nan 0.000 0.405 291 T N 0.216 114.629 114.554 -0.235 0.000 2.759 291 T HA -0.190 4.165 4.350 0.009 0.000 0.269 291 T C 2.052 176.488 174.700 -0.440 0.000 1.042 291 T CA 0.943 62.847 62.100 -0.326 0.000 1.140 291 T CB -0.246 68.512 68.868 -0.184 0.000 0.864 291 T HN 0.173 nan 8.240 nan 0.000 0.455 292 R N 1.020 121.321 120.500 -0.332 0.000 2.096 292 R HA 0.099 4.444 4.340 0.009 0.000 0.235 292 R C 2.601 178.695 176.300 -0.344 0.000 1.127 292 R CA 1.430 57.329 56.100 -0.335 0.000 0.968 292 R CB -0.915 29.255 30.300 -0.217 0.000 0.861 292 R HN 0.470 nan 8.270 nan 0.000 0.440 293 A N -0.110 122.524 122.820 -0.310 0.000 1.872 293 A HA -0.092 4.233 4.320 0.009 0.000 0.214 293 A C 2.349 179.707 177.584 -0.377 0.000 1.187 293 A CA 1.654 53.531 52.037 -0.267 0.000 0.614 293 A CB -0.577 18.307 19.000 -0.193 0.000 0.826 293 A HN 0.303 nan 8.150 nan 0.000 0.442 294 S N 0.380 115.707 115.700 -0.621 0.000 2.372 294 S HA -0.257 4.219 4.470 0.009 0.000 0.227 294 S C 1.899 175.922 174.600 -0.961 0.000 1.044 294 S CA 1.843 59.387 58.200 -1.093 0.000 1.050 294 S CB -0.513 61.364 63.200 -2.206 0.000 0.901 294 S HN 0.787 nan 8.310 nan 0.000 0.447 295 R N 0.377 120.387 120.500 -0.816 0.000 2.377 295 R HA 0.077 4.422 4.340 0.009 0.000 0.207 295 R C 1.119 177.309 176.300 -0.182 0.000 1.075 295 R CA 0.849 56.660 56.100 -0.483 0.000 1.035 295 R CB -0.264 29.409 30.300 -1.046 0.000 0.857 295 R HN 0.357 nan 8.270 nan 0.000 0.475 296 I N -0.119 120.329 120.570 -0.203 0.000 4.033 296 I HA 0.168 4.343 4.170 0.009 0.000 0.296 296 I C 2.214 178.306 176.117 -0.041 0.000 1.210 296 I CA 0.635 61.885 61.300 -0.083 0.000 1.341 296 I CB -0.688 37.269 38.000 -0.072 0.000 1.369 296 I HN 0.181 nan 8.210 nan 0.000 0.453 297 A N 1.427 124.220 122.820 -0.044 0.000 1.835 297 A HA -0.197 4.128 4.320 0.009 0.000 0.215 297 A C 2.247 179.934 177.584 0.171 0.000 1.199 297 A CA 1.542 53.616 52.037 0.061 0.000 0.615 297 A CB -1.229 17.818 19.000 0.079 0.000 0.838 297 A HN 0.259 nan 8.150 nan 0.000 0.444 298 F N 0.361 120.225 119.950 -0.143 0.000 2.027 298 F HA -0.216 4.317 4.527 0.010 0.000 0.297 298 F C -0.078 175.698 175.800 -0.039 0.000 1.129 298 F CA 2.210 60.174 58.000 -0.059 0.000 1.195 298 F CB -1.411 37.472 39.000 -0.196 0.000 0.960 298 F HN 0.205 nan 8.300 nan 0.000 0.485 299 P HA -0.150 nan 4.420 nan 0.000 0.215 299 P C 1.760 179.185 177.300 0.208 0.000 1.153 299 P CA 1.456 64.560 63.100 0.007 0.000 0.853 299 P CB -0.095 31.554 31.700 -0.085 0.000 0.788 300 V N -0.227 119.772 119.914 0.142 0.000 2.223 300 V HA -0.204 3.922 4.120 0.009 0.000 0.244 300 V C 2.472 178.685 176.094 0.199 0.000 1.045 300 V CA 1.981 64.365 62.300 0.140 0.000 1.000 300 V CB -1.402 30.471 31.823 0.084 0.000 0.635 300 V HN -0.071 nan 8.190 nan 0.000 0.445 301 V N -0.434 119.616 119.914 0.227 0.000 2.568 301 V HA -0.275 3.850 4.120 0.009 0.000 0.253 301 V C 2.068 178.428 176.094 0.444 0.000 1.072 301 V CA 2.233 64.688 62.300 0.257 0.000 1.084 301 V CB -0.966 30.958 31.823 0.168 0.000 0.676 301 V HN 0.525 nan 8.190 nan 0.000 0.469 302 F N 1.213 121.402 119.950 0.398 0.000 2.037 302 F HA -0.113 4.420 4.527 0.010 0.000 0.291 302 F C 2.176 178.050 175.800 0.123 0.000 1.137 302 F CA 1.898 60.014 58.000 0.194 0.000 1.178 302 F CB -0.705 38.310 39.000 0.026 0.000 0.995 302 F HN 0.137 nan 8.300 nan 0.000 0.472 303 L N 0.601 121.893 121.223 0.115 0.000 2.051 303 L HA -0.227 4.118 4.340 0.009 0.000 0.214 303 L C 2.131 178.978 176.870 -0.038 0.000 1.076 303 L CA 2.025 56.858 54.840 -0.013 0.000 0.758 303 L CB -1.457 40.678 42.059 0.127 0.000 0.890 303 L HN 0.368 nan 8.230 nan 0.000 0.433 304 L N 0.245 121.495 121.223 0.044 0.000 1.989 304 L HA -0.166 4.179 4.340 0.009 0.000 0.211 304 L C 2.611 179.497 176.870 0.027 0.000 1.071 304 L CA 2.315 57.182 54.840 0.044 0.000 0.749 304 L CB -1.109 40.997 42.059 0.078 0.000 0.890 304 L HN 0.398 nan 8.230 nan 0.000 0.431 305 A N -1.178 121.665 122.820 0.039 0.000 2.019 305 A HA -0.205 4.120 4.320 0.009 0.000 0.219 305 A C 2.038 179.611 177.584 -0.018 0.000 1.164 305 A CA 1.881 53.949 52.037 0.052 0.000 0.644 305 A CB -0.773 18.320 19.000 0.154 0.000 0.805 305 A HN 0.590 nan 8.150 nan 0.000 0.449 306 N N -0.111 118.490 118.700 -0.165 0.000 2.216 306 N HA -0.005 4.740 4.740 0.009 0.000 0.183 306 N C 1.454 176.965 175.510 0.002 0.000 1.017 306 N CA 1.195 54.155 53.050 -0.150 0.000 0.861 306 N CB -0.355 37.936 38.487 -0.327 0.000 0.986 306 N HN 0.528 nan 8.380 nan 0.000 0.428 307 I N 0.580 121.152 120.570 0.003 0.000 2.208 307 I HA -0.245 3.931 4.170 0.009 0.000 0.245 307 I C 1.513 177.709 176.117 0.133 0.000 1.097 307 I CA 0.699 62.031 61.300 0.055 0.000 1.363 307 I CB -0.237 37.776 38.000 0.022 0.000 1.051 307 I HN 0.122 nan 8.210 nan 0.000 0.413 308 I N -0.026 120.614 120.570 0.116 0.000 2.142 308 I HA -0.262 3.913 4.170 0.009 0.000 0.240 308 I C 2.526 178.818 176.117 0.291 0.000 1.078 308 I CA 1.630 63.035 61.300 0.175 0.000 1.343 308 I CB -1.300 36.778 38.000 0.130 0.000 1.046 308 I HN 0.228 nan 8.210 nan 0.000 0.405 309 L N 1.252 122.625 121.223 0.250 0.000 2.005 309 L HA -0.084 4.261 4.340 0.009 0.000 0.207 309 L C 2.673 179.843 176.870 0.501 0.000 1.072 309 L CA 2.164 57.212 54.840 0.348 0.000 0.744 309 L CB -0.977 41.215 42.059 0.222 0.000 0.895 309 L HN 0.219 nan 8.230 nan 0.000 0.433 310 A N -0.961 122.098 122.820 0.398 0.000 1.892 310 A HA -0.328 3.998 4.320 0.009 0.000 0.218 310 A C 2.322 180.140 177.584 0.390 0.000 1.188 310 A CA 2.158 54.425 52.037 0.382 0.000 0.631 310 A CB -1.296 17.763 19.000 0.098 0.000 0.822 310 A HN 0.544 nan 8.150 nan 0.000 0.447 311 F N 0.129 120.209 119.950 0.218 0.000 2.126 311 F HA -0.168 4.364 4.527 0.008 0.000 0.299 311 F C 1.804 177.784 175.800 0.300 0.000 1.096 311 F CA 1.768 59.895 58.000 0.212 0.000 1.255 311 F CB -0.343 38.741 39.000 0.139 0.000 0.997 311 F HN 0.191 nan 8.300 nan 0.000 0.479 312 L N -0.445 120.996 121.223 0.362 0.000 2.081 312 L HA -0.237 4.108 4.340 0.009 0.000 0.212 312 L C 1.793 178.742 176.870 0.130 0.000 1.080 312 L CA 1.916 56.884 54.840 0.214 0.000 0.754 312 L CB -1.046 41.217 42.059 0.341 0.000 0.893 312 L HN 0.190 nan 8.230 nan 0.000 0.433 313 F N -2.173 117.901 119.950 0.206 0.000 2.204 313 F HA 0.013 4.545 4.527 0.009 0.000 0.276 313 F C 2.054 177.877 175.800 0.038 0.000 1.085 313 F CA 1.259 59.369 58.000 0.183 0.000 1.160 313 F CB -0.889 38.330 39.000 0.365 0.000 1.091 313 F HN -0.103 nan 8.300 nan 0.000 0.522 314 F N 0.225 120.235 119.950 0.101 0.000 2.163 314 F HA 0.081 4.613 4.527 0.009 0.000 0.297 314 F C 2.615 178.341 175.800 -0.123 0.000 1.094 314 F CA 1.023 58.992 58.000 -0.052 0.000 1.290 314 F CB -1.704 37.211 39.000 -0.141 0.000 1.017 314 F HN 0.006 nan 8.300 nan 0.000 0.483 315 G N -1.311 107.494 108.800 0.009 0.000 2.559 315 G HA2 -0.124 3.841 3.960 0.009 0.000 0.216 315 G HA3 -0.124 3.841 3.960 0.009 0.000 0.216 315 G C 0.255 174.883 174.900 -0.453 0.000 1.126 315 G CA 0.336 45.273 45.100 -0.270 0.000 0.778 315 G HN 0.279 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.650 119.950 -0.500 0.000 2.286 316 F HA 0.000 4.532 4.527 0.009 0.000 0.279 316 F CA 0.000 57.787 58.000 -0.355 0.000 1.383 316 F CB 0.000 38.778 39.000 -0.371 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574