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_C DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW 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 0.000 177.231 177.300 -0.115 0.000 1.155 7 P CA 0.000 63.155 63.100 0.092 0.000 0.800 7 P CB 0.000 31.764 31.700 0.106 0.000 0.726 8 P HA 0.158 nan 4.420 nan 0.000 0.270 8 P C -2.344 174.456 177.300 -0.832 0.000 1.223 8 P CA -1.106 61.207 63.100 -1.311 0.000 0.785 8 P CB -0.337 30.936 31.700 -0.711 0.000 0.923 9 P HA 0.217 nan 4.420 nan 0.000 0.276 9 P C -0.010 177.105 177.300 -0.310 0.000 1.253 9 P CA 0.044 62.886 63.100 -0.430 0.000 0.766 9 P CB 0.371 31.883 31.700 -0.314 0.000 0.845 10 I N 2.866 123.320 120.570 -0.194 0.000 2.483 10 I HA 0.167 4.342 4.170 0.009 0.000 0.291 10 I C 1.230 177.284 176.117 -0.105 0.000 1.112 10 I CA -0.110 61.106 61.300 -0.139 0.000 1.350 10 I CB 0.252 38.194 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 -0.101 0.000 2.378 11 A HA 0.434 4.759 4.320 0.009 0.000 0.293 11 A C 0.548 178.101 177.584 -0.050 0.000 1.250 11 A CA -0.442 51.553 52.037 -0.069 0.000 0.915 11 A CB 0.605 19.565 19.000 -0.067 0.000 1.402 11 A HN 0.730 nan 8.150 nan 0.000 0.502 12 D N -1.355 119.023 120.400 -0.037 0.000 2.479 12 D HA 0.197 4.842 4.640 0.009 0.000 0.221 12 D C -0.188 176.097 176.300 -0.025 0.000 1.104 12 D CA 0.345 54.328 54.000 -0.029 0.000 0.849 12 D CB 0.861 41.648 40.800 -0.023 0.000 1.072 12 D HN 0.449 nan 8.370 nan 0.000 0.502 13 E N 0.102 120.287 120.200 -0.024 0.000 2.394 13 E HA 0.341 4.697 4.350 0.009 0.000 0.266 13 E C -2.669 173.920 176.600 -0.018 0.000 1.065 13 E CA -1.610 54.779 56.400 -0.019 0.000 0.885 13 E CB 0.363 30.055 29.700 -0.013 0.000 1.659 13 E HN -0.258 nan 8.360 nan 0.000 0.462 14 P HA 0.012 nan 4.420 nan 0.000 0.260 14 P C -0.332 176.972 177.300 0.005 0.000 1.185 14 P CA -0.041 63.056 63.100 -0.005 0.000 0.763 14 P CB 0.019 31.719 31.700 0.000 0.000 0.776 15 L N 4.662 125.889 121.223 0.007 0.000 2.361 15 L HA 0.215 4.560 4.340 0.009 0.000 0.278 15 L C -0.025 176.882 176.870 0.061 0.000 1.113 15 L CA 0.696 55.556 54.840 0.034 0.000 0.849 15 L CB 0.040 42.110 42.059 0.019 0.000 1.155 15 L HN 0.216 nan 8.230 nan 0.000 0.452 16 T N 5.529 120.132 114.554 0.082 0.000 2.729 16 T HA 0.403 4.758 4.350 0.009 0.000 0.296 16 T C -0.281 174.505 174.700 0.144 0.000 0.928 16 T CA -0.288 61.866 62.100 0.090 0.000 1.045 16 T CB 0.357 69.270 68.868 0.075 0.000 0.902 16 T HN 0.425 nan 8.240 nan 0.000 0.500 17 V N 6.076 126.061 119.914 0.119 0.000 2.407 17 V HA 0.336 4.462 4.120 0.009 0.000 0.278 17 V C 0.429 176.608 176.094 0.142 0.000 1.037 17 V CA -1.060 61.331 62.300 0.151 0.000 0.900 17 V CB 1.044 32.889 31.823 0.038 0.000 0.983 17 V HN 0.757 nan 8.190 nan 0.000 0.459 18 N N 3.421 122.233 118.700 0.188 0.000 2.426 18 N HA 0.385 5.131 4.740 0.009 0.000 0.257 18 N C 0.120 175.734 175.510 0.173 0.000 1.002 18 N CA -0.178 52.965 53.050 0.156 0.000 0.942 18 N CB 2.107 40.679 38.487 0.141 0.000 1.112 18 N HN 0.839 nan 8.380 nan 0.000 0.499 19 T N -1.171 113.483 114.554 0.168 0.000 2.936 19 T HA 0.842 5.198 4.350 0.009 0.000 0.282 19 T C 0.444 175.298 174.700 0.257 0.000 1.003 19 T CA -1.003 61.220 62.100 0.205 0.000 1.005 19 T CB 2.120 71.123 68.868 0.224 0.000 1.097 19 T HN 0.460 nan 8.240 nan 0.000 0.532 20 G N 0.432 109.399 108.800 0.278 0.000 2.289 20 G HA2 0.468 4.434 3.960 0.009 0.000 0.315 20 G HA3 0.468 4.434 3.960 0.009 0.000 0.315 20 G C -1.366 173.718 174.900 0.307 0.000 1.587 20 G CA -0.939 44.357 45.100 0.328 0.000 0.949 20 G HN 0.860 nan 8.290 nan 0.000 0.626 21 I N 2.278 123.046 120.570 0.331 0.000 2.355 21 I HA 0.274 4.450 4.170 0.009 0.000 0.288 21 I C -0.843 175.588 176.117 0.524 0.000 0.999 21 I CA -0.913 60.614 61.300 0.378 0.000 1.163 21 I CB 1.733 39.854 38.000 0.202 0.000 1.316 21 I HN 0.574 nan 8.210 nan 0.000 0.454 22 Y N 7.625 128.145 120.300 0.366 0.000 2.595 22 Y HA 0.419 4.975 4.550 0.009 0.000 0.336 22 Y C -0.034 175.913 175.900 0.078 0.000 0.996 22 Y CA -0.634 57.634 58.100 0.280 0.000 1.260 22 Y CB 0.530 39.207 38.460 0.361 0.000 1.108 22 Y HN 0.408 nan 8.280 nan 0.000 0.509 23 L N 7.701 128.749 121.223 -0.292 0.000 2.660 23 L HA -0.103 4.242 4.340 0.009 0.000 0.272 23 L C 0.764 177.403 176.870 -0.385 0.000 1.194 23 L CA 0.799 55.394 54.840 -0.407 0.000 0.945 23 L CB 0.292 42.014 42.059 -0.561 0.000 1.212 23 L HN 0.801 nan 8.230 nan 0.000 0.490 24 I N 1.139 121.559 120.570 -0.251 0.000 3.445 24 I HA 0.126 4.302 4.170 0.009 0.000 0.288 24 I C 0.481 176.533 176.117 -0.109 0.000 1.198 24 I CA 0.424 61.629 61.300 -0.159 0.000 1.417 24 I CB 0.460 38.338 38.000 -0.203 0.000 1.205 24 I HN 0.536 nan 8.210 nan 0.000 0.448 25 E N -0.366 119.770 120.200 -0.106 0.000 2.321 25 E HA 0.464 4.820 4.350 0.009 0.000 0.278 25 E C -1.809 174.803 176.600 0.020 0.000 0.902 25 E CA -0.309 56.114 56.400 0.038 0.000 0.758 25 E CB 2.205 31.992 29.700 0.146 0.000 1.213 25 E HN -0.021 nan 8.360 nan 0.000 0.426 26 C N 3.749 123.117 119.300 0.113 0.000 2.634 26 C HA 0.952 5.417 4.460 0.009 0.000 0.313 26 C C -1.485 173.612 174.990 0.179 0.000 1.198 26 C CA -0.457 58.554 59.018 -0.011 0.000 1.605 26 C CB 0.001 27.730 27.740 -0.020 0.000 2.196 26 C HN 0.759 nan 8.230 nan 0.000 0.486 27 Y N -1.178 119.139 120.300 0.027 0.000 2.932 27 Y HA 0.484 5.039 4.550 0.009 0.000 0.384 27 Y C 0.087 176.005 175.900 0.030 0.000 1.193 27 Y CA -0.640 57.459 58.100 -0.002 0.000 1.161 27 Y CB -0.166 38.277 38.460 -0.028 0.000 1.500 27 Y HN 0.558 nan 8.280 nan 0.000 0.463 28 S N 0.393 116.233 115.700 0.233 0.000 3.628 28 S HA -0.226 4.249 4.470 0.009 0.000 0.373 28 S C -0.480 174.193 174.600 0.121 0.000 0.968 28 S CA 0.815 59.118 58.200 0.170 0.000 1.215 28 S CB -1.250 62.084 63.200 0.223 0.000 0.912 28 S HN 0.822 nan 8.310 nan 0.000 0.495 29 L N 1.776 123.069 121.223 0.118 0.000 2.385 29 L HA 0.332 4.677 4.340 0.009 0.000 0.281 29 L C 0.172 177.145 176.870 0.172 0.000 1.106 29 L CA -0.095 54.809 54.840 0.106 0.000 0.856 29 L CB 0.545 42.553 42.059 -0.084 0.000 1.186 29 L HN 0.193 nan 8.230 nan 0.000 0.453 30 D N 2.851 123.353 120.400 0.171 0.000 2.443 30 D HA 0.148 4.794 4.640 0.009 0.000 0.221 30 D C 0.613 177.050 176.300 0.228 0.000 1.097 30 D CA -0.264 53.842 54.000 0.176 0.000 0.865 30 D CB 1.147 42.026 40.800 0.130 0.000 1.034 30 D HN 0.610 nan 8.370 nan 0.000 0.511 31 D N 2.038 122.617 120.400 0.297 0.000 2.149 31 D HA -0.168 4.477 4.640 0.009 0.000 0.198 31 D C 1.668 178.134 176.300 0.277 0.000 0.990 31 D CA 0.901 55.155 54.000 0.424 0.000 0.839 31 D CB 0.386 41.484 40.800 0.497 0.000 0.948 31 D HN 0.255 nan 8.370 nan 0.000 0.460 32 K N 0.454 120.937 120.400 0.140 0.000 2.009 32 K HA -0.028 4.298 4.320 0.009 0.000 0.210 32 K C 1.810 178.468 176.600 0.095 0.000 1.049 32 K CA 1.265 57.588 56.287 0.059 0.000 0.929 32 K CB -0.347 32.171 32.500 0.030 0.000 0.714 32 K HN 0.162 nan 8.250 nan 0.000 0.440 33 A N 0.555 123.446 122.820 0.118 0.000 2.308 33 A HA 0.052 4.377 4.320 0.009 0.000 0.217 33 A C -0.144 177.525 177.584 0.141 0.000 1.216 33 A CA 0.038 52.139 52.037 0.108 0.000 0.864 33 A CB 0.119 19.167 19.000 0.080 0.000 0.902 33 A HN 0.329 nan 8.150 nan 0.000 0.499 34 E N 0.194 120.512 120.200 0.197 0.000 2.637 34 E HA -0.187 4.169 4.350 0.009 0.000 0.265 34 E C 0.416 177.130 176.600 0.190 0.000 1.073 34 E CA 1.196 57.722 56.400 0.211 0.000 0.778 34 E CB -2.562 27.258 29.700 0.200 0.000 1.362 34 E HN 0.878 nan 8.360 nan 0.000 0.413 35 T N -2.130 112.536 114.554 0.187 0.000 2.718 35 T HA 0.849 5.204 4.350 0.009 0.000 0.267 35 T C -0.209 174.681 174.700 0.317 0.000 0.957 35 T CA -0.335 61.887 62.100 0.202 0.000 1.025 35 T CB 2.227 71.145 68.868 0.083 0.000 1.355 35 T HN 0.457 nan 8.240 nan 0.000 0.572 36 F N -2.251 117.661 119.950 -0.063 0.000 2.804 36 F HA 0.748 5.281 4.527 0.009 0.000 0.320 36 F C -2.041 173.642 175.800 -0.195 0.000 1.135 36 F CA -1.419 56.502 58.000 -0.132 0.000 0.947 36 F CB 0.569 39.461 39.000 -0.180 0.000 1.260 36 F HN 0.627 nan 8.300 nan 0.000 0.447 37 K N 1.949 122.110 120.400 -0.399 0.000 2.138 37 K HA 0.823 5.149 4.320 0.009 0.000 0.263 37 K C -1.289 174.780 176.600 -0.885 0.000 0.965 37 K CA -0.878 54.996 56.287 -0.690 0.000 0.868 37 K CB 2.019 34.096 32.500 -0.705 0.000 1.083 37 K HN 0.772 nan 8.250 nan 0.000 0.443 38 V N 2.213 121.698 119.914 -0.715 0.000 3.007 38 V HA 0.625 4.751 4.120 0.009 0.000 0.311 38 V C -1.866 173.953 176.094 -0.458 0.000 1.120 38 V CA -0.649 61.334 62.300 -0.528 0.000 0.980 38 V CB 2.371 33.999 31.823 -0.325 0.000 1.033 38 V HN 0.870 nan 8.190 nan 0.000 0.429 39 N N 3.738 122.207 118.700 -0.385 0.000 2.519 39 N HA 0.840 5.586 4.740 0.009 0.000 0.286 39 N C -0.870 174.336 175.510 -0.508 0.000 1.079 39 N CA 0.448 53.236 53.050 -0.437 0.000 0.878 39 N CB 1.877 40.264 38.487 -0.166 0.000 1.375 39 N HN 1.129 nan 8.380 nan 0.000 0.514 40 A N 1.826 124.151 122.820 -0.826 0.000 2.524 40 A HA 0.755 5.080 4.320 0.009 0.000 0.289 40 A C -1.433 175.992 177.584 -0.265 0.000 1.248 40 A CA -0.516 51.220 52.037 -0.501 0.000 0.712 40 A CB 0.544 19.372 19.000 -0.286 0.000 1.312 40 A HN 0.387 nan 8.150 nan 0.000 0.441 41 F N -0.343 119.716 119.950 0.181 0.000 2.375 41 F HA 0.581 5.113 4.527 0.009 0.000 0.333 41 F C 0.041 176.127 175.800 0.476 0.000 1.104 41 F CA -0.800 57.373 58.000 0.289 0.000 1.149 41 F CB 1.625 40.766 39.000 0.234 0.000 1.190 41 F HN 0.288 nan 8.300 nan 0.000 0.533 42 L N 2.727 124.352 121.223 0.669 0.000 2.316 42 L HA 0.414 4.759 4.340 0.009 0.000 0.280 42 L C -0.396 176.673 176.870 0.331 0.000 1.006 42 L CA -0.214 54.893 54.840 0.444 0.000 0.836 42 L CB 1.049 43.305 42.059 0.329 0.000 1.221 42 L HN 0.461 nan 8.230 nan 0.000 0.418 43 S N 6.185 122.052 115.700 0.279 0.000 2.438 43 S HA 0.751 5.227 4.470 0.009 0.000 0.293 43 S C -0.722 174.038 174.600 0.266 0.000 1.141 43 S CA -0.496 57.840 58.200 0.227 0.000 1.080 43 S CB 0.047 63.353 63.200 0.178 0.000 0.978 43 S HN 0.597 nan 8.310 nan 0.000 0.479 44 L N 4.014 125.450 121.223 0.355 0.000 2.386 44 L HA 0.643 4.988 4.340 0.009 0.000 0.271 44 L C -0.742 176.394 176.870 0.443 0.000 0.993 44 L CA -0.621 54.448 54.840 0.382 0.000 0.819 44 L CB 2.488 44.770 42.059 0.371 0.000 1.294 44 L HN 0.603 nan 8.230 nan 0.000 0.414 45 S N 1.687 117.645 115.700 0.430 0.000 2.614 45 S HA 0.679 5.154 4.470 0.009 0.000 0.275 45 S C -1.613 173.247 174.600 0.434 0.000 1.161 45 S CA -0.813 57.575 58.200 0.313 0.000 0.969 45 S CB 1.345 64.632 63.200 0.145 0.000 1.059 45 S HN 0.656 nan 8.310 nan 0.000 0.482 46 W N 1.572 122.916 121.300 0.073 0.000 3.296 46 W HA 0.648 5.313 4.660 0.009 0.000 0.314 46 W C -1.364 175.185 176.519 0.050 0.000 1.238 46 W CA -1.139 56.249 57.345 0.073 0.000 1.193 46 W CB 0.827 30.362 29.460 0.125 0.000 1.383 46 W HN 0.636 nan 8.180 nan 0.000 0.545 47 K N 2.727 123.182 120.400 0.093 0.000 2.273 47 K HA 0.241 4.566 4.320 0.009 0.000 0.287 47 K C -0.954 175.665 176.600 0.031 0.000 1.089 47 K CA -0.264 56.002 56.287 -0.034 0.000 0.909 47 K CB 1.256 33.746 32.500 -0.016 0.000 1.123 47 K HN 0.436 nan 8.250 nan 0.000 0.473 48 D N 4.361 124.722 120.400 -0.066 0.000 2.427 48 D HA 0.170 4.815 4.640 0.009 0.000 0.226 48 D C 0.517 176.778 176.300 -0.066 0.000 1.076 48 D CA -0.606 53.397 54.000 0.005 0.000 0.849 48 D CB 1.016 41.870 40.800 0.090 0.000 1.052 48 D HN 0.599 nan 8.370 nan 0.000 0.515 49 R N 2.515 122.983 120.500 -0.053 0.000 2.115 49 R HA -0.034 4.312 4.340 0.009 0.000 0.230 49 R C 1.715 177.982 176.300 -0.055 0.000 1.111 49 R CA 0.717 56.781 56.100 -0.061 0.000 0.976 49 R CB 0.135 30.407 30.300 -0.047 0.000 0.870 49 R HN 0.370 nan 8.270 nan 0.000 0.445 50 R N 0.550 121.023 120.500 -0.044 0.000 2.261 50 R HA -0.063 4.282 4.340 0.009 0.000 0.236 50 R C 1.454 177.739 176.300 -0.024 0.000 1.141 50 R CA 0.720 56.804 56.100 -0.027 0.000 1.001 50 R CB -0.146 30.141 30.300 -0.022 0.000 0.866 50 R HN 0.111 nan 8.270 nan 0.000 0.468 51 L N 0.494 121.680 121.223 -0.062 0.000 2.592 51 L HA 0.246 4.591 4.340 0.009 0.000 0.227 51 L C 0.727 177.517 176.870 -0.134 0.000 1.127 51 L CA 0.095 54.885 54.840 -0.083 0.000 0.884 51 L CB -0.871 41.095 42.059 -0.155 0.000 1.065 51 L HN 0.062 nan 8.230 nan 0.000 0.457 52 A N 0.742 123.484 122.820 -0.130 0.000 2.445 52 A HA 0.307 4.632 4.320 0.009 0.000 0.242 52 A C 0.061 177.648 177.584 0.005 0.000 1.075 52 A CA 0.160 52.092 52.037 -0.176 0.000 0.777 52 A CB -0.141 18.800 19.000 -0.097 0.000 1.013 52 A HN 0.321 nan 8.150 nan 0.000 0.493 53 F N 0.036 120.000 119.950 0.024 0.000 2.470 53 F HA 0.354 4.887 4.527 0.009 0.000 0.383 53 F C -0.437 175.375 175.800 0.019 0.000 1.510 53 F CA -2.004 56.014 58.000 0.031 0.000 1.085 53 F CB -1.662 37.370 39.000 0.053 0.000 1.466 53 F HN 0.620 nan 8.300 nan 0.000 0.517 54 D N 0.251 120.850 120.400 0.332 0.000 3.441 54 D HA -0.218 4.427 4.640 0.009 0.000 0.205 54 D C -2.005 174.388 176.300 0.155 0.000 1.131 54 D CA 0.393 54.506 54.000 0.188 0.000 1.030 54 D CB -0.484 40.378 40.800 0.104 0.000 0.783 54 D HN 0.281 nan 8.370 nan 0.000 0.389 55 P HA -0.270 nan 4.420 nan 0.000 0.212 55 P C 1.682 178.984 177.300 0.003 0.000 1.174 55 P CA 1.174 64.333 63.100 0.099 0.000 0.934 55 P CB 0.098 31.858 31.700 0.099 0.000 0.791 56 V N 0.139 120.062 119.914 0.015 0.000 2.515 56 V HA -0.174 3.951 4.120 0.009 0.000 0.250 56 V C 2.574 178.656 176.094 -0.019 0.000 1.058 56 V CA 1.600 63.897 62.300 -0.005 0.000 1.064 56 V CB -1.103 30.723 31.823 0.005 0.000 0.675 56 V HN 0.067 nan 8.190 nan 0.000 0.461 57 R N 0.163 120.657 120.500 -0.009 0.000 2.120 57 R HA 0.018 4.363 4.340 0.009 0.000 0.234 57 R C 1.289 177.563 176.300 -0.043 0.000 1.123 57 R CA 0.888 56.979 56.100 -0.015 0.000 0.975 57 R CB -0.360 29.944 30.300 0.006 0.000 0.866 57 R HN 0.506 nan 8.270 nan 0.000 0.446 58 S N -1.176 114.474 115.700 -0.084 0.000 2.788 58 S HA 0.522 4.997 4.470 0.009 0.000 0.291 58 S C 0.943 175.445 174.600 -0.163 0.000 1.061 58 S CA -0.370 57.746 58.200 -0.140 0.000 0.923 58 S CB 1.065 64.129 63.200 -0.226 0.000 1.339 58 S HN 0.278 nan 8.310 nan 0.000 0.591 59 G N 0.746 109.417 108.800 -0.214 0.000 2.611 59 G HA2 0.205 4.170 3.960 0.009 0.000 0.147 59 G HA3 0.205 4.170 3.960 0.009 0.000 0.147 59 G C 0.692 175.485 174.900 -0.178 0.000 1.798 59 G CA 0.762 45.754 45.100 -0.180 0.000 0.973 59 G HN 0.782 nan 8.290 nan 0.000 0.416 60 V N -2.127 117.680 119.914 -0.178 0.000 3.700 60 V HA 0.460 4.585 4.120 0.009 0.000 0.277 60 V C 1.883 177.923 176.094 -0.091 0.000 1.067 60 V CA -0.003 62.231 62.300 -0.109 0.000 0.897 60 V CB 0.265 32.047 31.823 -0.069 0.000 1.231 60 V HN 0.594 nan 8.190 nan 0.000 0.425 61 R N 0.129 120.627 120.500 -0.003 0.000 2.097 61 R HA 0.015 4.360 4.340 0.009 0.000 0.236 61 R C 0.715 177.150 176.300 0.224 0.000 1.135 61 R CA 2.054 58.206 56.100 0.086 0.000 0.934 61 R CB -0.616 29.722 30.300 0.063 0.000 0.846 61 R HN 0.841 nan 8.270 nan 0.000 0.431 62 V N -1.244 118.773 119.914 0.172 0.000 2.919 62 V HA 0.585 4.710 4.120 0.009 0.000 0.316 62 V C -0.889 175.317 176.094 0.186 0.000 1.077 62 V CA -1.306 61.176 62.300 0.303 0.000 0.977 62 V CB 2.032 33.951 31.823 0.161 0.000 1.039 62 V HN -0.036 nan 8.190 nan 0.000 0.441 63 K N 2.237 122.843 120.400 0.344 0.000 2.413 63 K HA 0.611 4.937 4.320 0.009 0.000 0.257 63 K C -0.224 176.394 176.600 0.030 0.000 0.946 63 K CA 0.097 56.443 56.287 0.099 0.000 0.823 63 K CB 1.261 33.815 32.500 0.090 0.000 1.109 63 K HN 1.161 nan 8.250 nan 0.000 0.427 64 T N 1.381 115.877 114.554 -0.098 0.000 2.889 64 T HA 0.445 4.801 4.350 0.009 0.000 0.291 64 T C -0.277 174.295 174.700 -0.213 0.000 0.995 64 T CA -0.254 61.820 62.100 -0.043 0.000 1.092 64 T CB 0.320 69.174 68.868 -0.023 0.000 0.954 64 T HN 0.374 nan 8.240 nan 0.000 0.506 65 Y N -0.314 120.024 120.300 0.064 0.000 2.630 65 Y HA 0.624 5.179 4.550 0.009 0.000 0.337 65 Y C 0.382 176.324 175.900 0.071 0.000 1.051 65 Y CA -1.460 56.684 58.100 0.073 0.000 1.121 65 Y CB 1.478 39.995 38.460 0.095 0.000 1.299 65 Y HN 0.605 nan 8.280 nan 0.000 0.498 66 E N 1.947 122.299 120.200 0.253 0.000 2.249 66 E HA 0.313 4.668 4.350 0.009 0.000 0.280 66 E C -1.974 174.744 176.600 0.198 0.000 1.016 66 E CA -2.393 54.111 56.400 0.175 0.000 0.830 66 E CB 1.131 30.905 29.700 0.124 0.000 1.081 66 E HN 0.185 nan 8.360 nan 0.000 0.395 67 P HA -0.262 nan 4.420 nan 0.000 0.219 67 P C 0.382 177.759 177.300 0.128 0.000 1.149 67 P CA 1.284 64.493 63.100 0.181 0.000 0.835 67 P CB 0.286 32.087 31.700 0.168 0.000 0.778 68 E N -0.165 120.104 120.200 0.115 0.000 2.012 68 E HA -0.194 4.161 4.350 0.009 0.000 0.197 68 E C 2.154 178.813 176.600 0.098 0.000 1.007 68 E CA 1.748 58.202 56.400 0.090 0.000 0.816 68 E CB -1.542 28.209 29.700 0.085 0.000 0.762 68 E HN 0.200 nan 8.360 nan 0.000 0.451 69 A N 2.386 125.283 122.820 0.129 0.000 1.859 69 A HA -0.151 4.175 4.320 0.009 0.000 0.217 69 A C 1.367 178.995 177.584 0.074 0.000 1.198 69 A CA 1.003 53.114 52.037 0.122 0.000 0.629 69 A CB -0.719 18.406 19.000 0.209 0.000 0.830 69 A HN 0.174 nan 8.150 nan 0.000 0.446 70 I N -1.761 118.829 120.570 0.033 0.000 2.754 70 I HA 0.000 4.176 4.170 0.009 0.000 0.285 70 I C 0.331 176.555 176.117 0.180 0.000 1.166 70 I CA -1.025 60.305 61.300 0.050 0.000 1.417 70 I CB -0.546 37.472 38.000 0.030 0.000 1.382 70 I HN 0.592 nan 8.210 nan 0.000 0.588 71 W N 7.098 128.439 121.300 0.068 0.000 2.253 71 W HA 0.482 5.147 4.660 0.009 0.000 0.322 71 W C -0.784 175.790 176.519 0.093 0.000 1.342 71 W CA -0.115 57.262 57.345 0.054 0.000 1.218 71 W CB 0.461 29.943 29.460 0.036 0.000 1.205 71 W HN 0.281 nan 8.180 nan 0.000 0.551 72 I N 8.218 128.269 120.570 -0.866 0.000 2.582 72 I HA 0.269 4.444 4.170 0.009 0.000 0.292 72 I C -1.953 173.142 176.117 -1.703 0.000 1.066 72 I CA -2.474 58.161 61.300 -1.108 0.000 1.053 72 I CB 1.997 39.680 38.000 -0.529 0.000 1.241 72 I HN 0.261 nan 8.210 nan 0.000 0.421 73 P HA 0.124 nan 4.420 nan 0.000 0.268 73 P C -0.905 175.970 177.300 -0.710 0.000 1.205 73 P CA -0.200 62.200 63.100 -1.166 0.000 0.771 73 P CB 0.446 31.631 31.700 -0.859 0.000 0.858 74 E N 2.210 122.129 120.200 -0.468 0.000 2.003 74 E HA 0.169 4.524 4.350 0.009 0.000 0.279 74 E C -0.319 176.154 176.600 -0.211 0.000 1.132 74 E CA -0.127 56.098 56.400 -0.292 0.000 0.888 74 E CB 0.073 29.655 29.700 -0.197 0.000 1.056 74 E HN 0.265 nan 8.360 nan 0.000 0.399 75 I N 4.971 125.424 120.570 -0.195 0.000 2.347 75 I HA 0.201 4.376 4.170 0.009 0.000 0.283 75 I C 0.243 176.343 176.117 -0.028 0.000 1.058 75 I CA -0.336 60.891 61.300 -0.123 0.000 1.202 75 I CB 0.319 38.237 38.000 -0.137 0.000 1.386 75 I HN 0.320 nan 8.210 nan 0.000 0.475 76 R N 4.362 124.856 120.500 -0.010 0.000 2.459 76 R HA 0.483 4.828 4.340 0.009 0.000 0.281 76 R C -0.781 175.594 176.300 0.125 0.000 1.050 76 R CA -0.573 55.568 56.100 0.070 0.000 1.055 76 R CB 0.936 31.249 30.300 0.023 0.000 1.045 76 R HN 0.113 nan 8.270 nan 0.000 0.495 77 F N 0.849 120.755 119.950 -0.072 0.000 2.412 77 F HA 0.074 4.607 4.527 0.009 0.000 0.348 77 F C 1.437 177.244 175.800 0.012 0.000 1.102 77 F CA -0.564 57.415 58.000 -0.035 0.000 1.196 77 F CB 1.117 40.077 39.000 -0.068 0.000 1.144 77 F HN 0.242 nan 8.300 nan 0.000 0.541 78 V N 1.594 121.619 119.914 0.184 0.000 2.300 78 V HA -0.179 3.946 4.120 0.009 0.000 0.241 78 V C 1.319 177.505 176.094 0.153 0.000 1.034 78 V CA 1.329 63.706 62.300 0.128 0.000 1.021 78 V CB -0.471 31.398 31.823 0.077 0.000 0.662 78 V HN 0.790 nan 8.190 nan 0.000 0.458 79 N N 1.207 120.060 118.700 0.255 0.000 3.052 79 N HA 0.135 4.881 4.740 0.009 0.000 0.302 79 N C -0.757 174.849 175.510 0.160 0.000 1.332 79 N CA 0.136 53.317 53.050 0.218 0.000 1.129 79 N CB 0.453 39.138 38.487 0.331 0.000 1.436 79 N HN 0.307 nan 8.380 nan 0.000 0.536 80 V N 0.554 120.540 119.914 0.120 0.000 2.555 80 V HA 0.174 4.299 4.120 0.009 0.000 0.302 80 V C 1.273 177.379 176.094 0.021 0.000 1.038 80 V CA -0.795 61.537 62.300 0.054 0.000 0.887 80 V CB 2.190 34.037 31.823 0.039 0.000 0.991 80 V HN 0.236 nan 8.190 nan 0.000 0.434 81 E N 2.427 122.623 120.200 -0.006 0.000 2.033 81 E HA -0.150 4.205 4.350 0.009 0.000 0.199 81 E C 0.330 176.923 176.600 -0.011 0.000 1.011 81 E CA 1.461 57.857 56.400 -0.006 0.000 0.815 81 E CB 0.115 29.804 29.700 -0.017 0.000 0.755 81 E HN 0.691 nan 8.360 nan 0.000 0.451 82 N N -0.801 117.883 118.700 -0.026 0.000 3.100 82 N HA 0.417 5.162 4.740 0.009 0.000 0.344 82 N C -0.737 174.749 175.510 -0.039 0.000 1.413 82 N CA -0.386 52.648 53.050 -0.027 0.000 0.752 82 N CB 0.999 39.468 38.487 -0.030 0.000 1.519 82 N HN -0.008 nan 8.380 nan 0.000 0.620 83 A N 0.800 123.597 122.820 -0.039 0.000 2.388 83 A HA 0.269 4.594 4.320 0.009 0.000 0.257 83 A C 0.419 177.953 177.584 -0.083 0.000 1.095 83 A CA -0.431 51.574 52.037 -0.054 0.000 0.791 83 A CB 0.124 19.102 19.000 -0.036 0.000 1.029 83 A HN 0.545 nan 8.150 nan 0.000 0.489 84 R N 2.795 123.207 120.500 -0.146 0.000 2.316 84 R HA 0.099 4.445 4.340 0.009 0.000 0.314 84 R C -1.577 174.691 176.300 -0.054 0.000 1.069 84 R CA -0.277 55.733 56.100 -0.151 0.000 0.959 84 R CB 0.050 30.148 30.300 -0.338 0.000 0.987 84 R HN 0.550 nan 8.270 nan 0.000 0.446 85 D N 2.920 123.306 120.400 -0.025 0.000 2.346 85 D HA 0.200 4.845 4.640 0.009 0.000 0.267 85 D C -0.236 176.087 176.300 0.039 0.000 1.320 85 D CA 0.386 54.387 54.000 0.002 0.000 0.951 85 D CB 0.854 41.649 40.800 -0.007 0.000 1.079 85 D HN 0.635 nan 8.370 nan 0.000 0.509 86 A N 2.898 125.755 122.820 0.062 0.000 2.374 86 A HA 0.535 4.860 4.320 0.009 0.000 0.317 86 A C -0.615 177.024 177.584 0.092 0.000 1.094 86 A CA -0.869 51.237 52.037 0.114 0.000 0.765 86 A CB 1.575 20.673 19.000 0.162 0.000 1.268 86 A HN 0.231 nan 8.150 nan 0.000 0.438 87 D N 0.666 121.124 120.400 0.096 0.000 2.350 87 D HA 0.466 5.111 4.640 0.009 0.000 0.245 87 D C -0.655 175.691 176.300 0.077 0.000 1.036 87 D CA -0.199 53.846 54.000 0.075 0.000 0.848 87 D CB 1.960 42.793 40.800 0.056 0.000 1.307 87 D HN 0.168 nan 8.370 nan 0.000 0.469 88 V N 2.430 122.373 119.914 0.049 0.000 2.408 88 V HA 0.057 4.182 4.120 0.009 0.000 0.267 88 V C 1.397 177.472 176.094 -0.033 0.000 1.047 88 V CA -0.309 61.979 62.300 -0.020 0.000 0.937 88 V CB 1.383 33.206 31.823 0.001 0.000 0.999 88 V HN 0.422 nan 8.190 nan 0.000 0.472 89 V N 3.090 122.964 119.914 -0.068 0.000 2.535 89 V HA 0.083 4.208 4.120 0.009 0.000 0.246 89 V C 0.472 176.521 176.094 -0.075 0.000 1.045 89 V CA 1.589 63.867 62.300 -0.037 0.000 1.058 89 V CB 0.037 31.854 31.823 -0.010 0.000 0.689 89 V HN 1.036 nan 8.190 nan 0.000 0.461 90 D N -1.779 118.537 120.400 -0.140 0.000 2.746 90 D HA 0.324 4.969 4.640 0.009 0.000 0.211 90 D C -1.602 174.640 176.300 -0.096 0.000 1.242 90 D CA -0.364 53.579 54.000 -0.095 0.000 0.790 90 D CB 1.226 41.974 40.800 -0.086 0.000 1.744 90 D HN 0.015 nan 8.370 nan 0.000 0.520 91 I N 1.402 121.977 120.570 0.010 0.000 2.406 91 I HA 0.502 4.677 4.170 0.009 0.000 0.290 91 I C -0.027 176.150 176.117 0.100 0.000 0.999 91 I CA -0.347 61.006 61.300 0.089 0.000 1.124 91 I CB 2.148 40.274 38.000 0.210 0.000 1.289 91 I HN 0.160 nan 8.210 nan 0.000 0.441 92 S N 4.615 120.353 115.700 0.064 0.000 2.664 92 S HA 0.392 4.868 4.470 0.009 0.000 0.262 92 S C -0.401 174.228 174.600 0.048 0.000 1.229 92 S CA -0.544 57.697 58.200 0.069 0.000 1.151 92 S CB 1.050 64.266 63.200 0.027 0.000 1.054 92 S HN 0.300 nan 8.310 nan 0.000 0.483 93 V N 3.282 123.274 119.914 0.130 0.000 2.446 93 V HA 0.201 4.326 4.120 0.009 0.000 0.276 93 V C 1.027 177.088 176.094 -0.055 0.000 1.030 93 V CA -0.022 62.288 62.300 0.017 0.000 1.033 93 V CB 1.113 33.015 31.823 0.132 0.000 0.993 93 V HN 0.792 nan 8.190 nan 0.000 0.477 94 S N 6.404 121.998 115.700 -0.176 0.000 2.596 94 S HA 0.195 4.670 4.470 0.009 0.000 0.260 94 S C -1.208 173.059 174.600 -0.555 0.000 1.336 94 S CA -0.872 57.206 58.200 -0.203 0.000 0.993 94 S CB 1.031 64.138 63.200 -0.155 0.000 0.923 94 S HN 0.628 nan 8.310 nan 0.000 0.567 95 P HA -0.089 nan 4.420 nan 0.000 0.215 95 P C 0.962 177.996 177.300 -0.444 0.000 1.157 95 P CA 1.081 63.784 63.100 -0.660 0.000 0.863 95 P CB -0.133 31.554 31.700 -0.022 0.000 0.787 96 D N -1.525 118.729 120.400 -0.242 0.000 2.263 96 D HA -0.087 4.558 4.640 0.009 0.000 0.208 96 D C 1.491 177.674 176.300 -0.194 0.000 0.971 96 D CA 1.632 55.533 54.000 -0.165 0.000 0.867 96 D CB -0.657 40.080 40.800 -0.104 0.000 0.929 96 D HN 0.335 nan 8.370 nan 0.000 0.492 97 G N -0.438 108.197 108.800 -0.275 0.000 2.260 97 G HA2 -0.208 3.757 3.960 0.009 0.000 0.179 97 G HA3 -0.208 3.757 3.960 0.009 0.000 0.179 97 G C 0.332 175.070 174.900 -0.271 0.000 1.002 97 G CA 0.048 44.994 45.100 -0.256 0.000 0.677 97 G HN 0.347 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 0.417 4.772 4.350 0.009 0.000 0.291 98 T C 0.668 175.172 174.700 -0.327 0.000 0.981 98 T CA 0.522 62.477 62.100 -0.242 0.000 1.174 98 T CB 1.260 70.040 68.868 -0.147 0.000 0.929 98 T HN 0.536 nan 8.240 nan 0.000 0.532 99 V N 5.164 124.751 119.914 -0.544 0.000 2.539 99 V HA 0.361 4.486 4.120 0.009 0.000 0.292 99 V C 0.198 176.047 176.094 -0.408 0.000 1.045 99 V CA -0.822 61.097 62.300 -0.634 0.000 0.945 99 V CB 1.679 32.709 31.823 -1.321 0.000 0.993 99 V HN 0.672 nan 8.190 nan 0.000 0.464 100 Q N 3.260 122.946 119.800 -0.190 0.000 2.607 100 Q HA 0.317 4.663 4.340 0.009 0.000 0.247 100 Q C -1.215 174.822 176.000 0.062 0.000 1.033 100 Q CA -0.338 55.442 55.803 -0.038 0.000 0.769 100 Q CB 1.789 30.508 28.738 -0.033 0.000 1.169 100 Q HN 0.816 nan 8.270 nan 0.000 0.508 101 Y N 2.516 122.848 120.300 0.053 0.000 2.299 101 Y HA 0.474 5.029 4.550 0.009 0.000 0.326 101 Y C -1.096 174.862 175.900 0.097 0.000 1.164 101 Y CA -0.742 57.444 58.100 0.143 0.000 1.234 101 Y CB 0.799 39.473 38.460 0.356 0.000 1.219 101 Y HN 0.500 nan 8.280 nan 0.000 0.497 102 L N 6.564 127.458 121.223 -0.548 0.000 2.562 102 L HA 0.392 4.737 4.340 0.009 0.000 0.266 102 L C -1.590 175.021 176.870 -0.432 0.000 0.949 102 L CA -0.262 54.355 54.840 -0.372 0.000 0.879 102 L CB 1.730 43.604 42.059 -0.308 0.000 1.278 102 L HN 0.810 nan 8.230 nan 0.000 0.404 103 E N 3.898 124.024 120.200 -0.123 0.000 2.359 103 E HA 0.574 4.929 4.350 0.009 0.000 0.266 103 E C -1.253 175.588 176.600 0.402 0.000 0.920 103 E CA -1.171 55.276 56.400 0.079 0.000 0.788 103 E CB 2.129 31.924 29.700 0.158 0.000 1.279 103 E HN 0.536 nan 8.360 nan 0.000 0.438 104 R N 2.376 123.085 120.500 0.349 0.000 2.358 104 R HA 0.253 4.598 4.340 0.009 0.000 0.309 104 R C -1.134 175.267 176.300 0.167 0.000 1.026 104 R CA -0.569 55.699 56.100 0.280 0.000 0.909 104 R CB 0.310 30.682 30.300 0.121 0.000 1.153 104 R HN 0.527 nan 8.270 nan 0.000 0.515 105 F N 0.698 120.668 119.950 0.033 0.000 2.364 105 F HA 0.694 5.226 4.527 0.009 0.000 0.316 105 F C -0.255 175.488 175.800 -0.095 0.000 1.133 105 F CA -1.257 56.713 58.000 -0.050 0.000 1.051 105 F CB 1.255 40.186 39.000 -0.115 0.000 1.342 105 F HN 0.193 nan 8.300 nan 0.000 0.507 106 S N 0.745 116.373 115.700 -0.120 0.000 2.461 106 S HA 0.698 5.173 4.470 0.009 0.000 0.245 106 S C -1.195 173.339 174.600 -0.111 0.000 1.039 106 S CA -0.075 58.000 58.200 -0.208 0.000 1.077 106 S CB -0.027 63.104 63.200 -0.114 0.000 1.171 106 S HN 1.247 nan 8.310 nan 0.000 0.433 107 A N 3.571 126.299 122.820 -0.154 0.000 2.527 107 A HA 0.905 5.230 4.320 0.009 0.000 0.293 107 A C -0.647 176.794 177.584 -0.238 0.000 1.117 107 A CA -1.085 50.858 52.037 -0.157 0.000 0.723 107 A CB 1.307 20.198 19.000 -0.181 0.000 1.313 107 A HN 0.835 nan 8.150 nan 0.000 0.411 108 R N 0.847 121.218 120.500 -0.214 0.000 2.255 108 R HA 0.621 4.966 4.340 0.009 0.000 0.326 108 R C -1.128 174.995 176.300 -0.294 0.000 0.986 108 R CA -0.422 55.499 56.100 -0.298 0.000 0.847 108 R CB 0.703 30.889 30.300 -0.191 0.000 1.111 108 R HN 0.339 nan 8.270 nan 0.000 0.452 109 V N 3.520 123.115 119.914 -0.532 0.000 2.904 109 V HA 0.303 4.428 4.120 0.009 0.000 0.305 109 V C -0.204 175.796 176.094 -0.156 0.000 1.067 109 V CA -1.064 61.026 62.300 -0.351 0.000 1.044 109 V CB 1.285 32.829 31.823 -0.465 0.000 1.050 109 V HN 0.671 nan 8.190 nan 0.000 0.475 110 L N 3.432 124.690 121.223 0.059 0.000 2.401 110 L HA 0.654 4.999 4.340 0.009 0.000 0.263 110 L C -0.154 176.848 176.870 0.220 0.000 1.004 110 L CA 0.075 54.998 54.840 0.137 0.000 0.881 110 L CB 0.983 43.099 42.059 0.095 0.000 1.219 110 L HN 0.840 nan 8.230 nan 0.000 0.441 111 S N 6.414 122.284 115.700 0.283 0.000 2.521 111 S HA 0.844 5.319 4.470 0.009 0.000 0.295 111 S C -2.785 171.919 174.600 0.174 0.000 1.098 111 S CA -1.235 57.117 58.200 0.254 0.000 0.999 111 S CB 1.810 65.188 63.200 0.297 0.000 1.034 111 S HN 0.491 nan 8.310 nan 0.000 0.483 112 P HA 0.238 nan 4.420 nan 0.000 0.270 112 P C -0.986 176.336 177.300 0.036 0.000 1.221 112 P CA -0.236 62.931 63.100 0.112 0.000 0.788 112 P CB 0.288 32.052 31.700 0.106 0.000 0.904 113 L N 0.571 121.783 121.223 -0.018 0.000 2.422 113 L HA 0.400 4.745 4.340 0.009 0.000 0.264 113 L C -0.089 176.564 176.870 -0.362 0.000 0.984 113 L CA -0.755 53.931 54.840 -0.258 0.000 0.819 113 L CB 2.092 43.889 42.059 -0.437 0.000 1.330 113 L HN 0.208 nan 8.230 nan 0.000 0.410 114 D N 1.596 121.809 120.400 -0.311 0.000 2.443 114 D HA 0.283 4.928 4.640 0.009 0.000 0.221 114 D C -0.159 176.075 176.300 -0.109 0.000 1.097 114 D CA -0.228 53.674 54.000 -0.163 0.000 0.865 114 D CB 0.565 41.287 40.800 -0.131 0.000 1.034 114 D HN 0.252 nan 8.370 nan 0.000 0.511 115 F N 2.590 122.801 119.950 0.435 0.000 2.696 115 F HA 0.222 4.755 4.527 0.009 0.000 0.296 115 F C 2.072 178.197 175.800 0.542 0.000 1.181 115 F CA -0.487 57.804 58.000 0.485 0.000 1.411 115 F CB 0.046 39.300 39.000 0.423 0.000 1.014 115 F HN 0.217 nan 8.300 nan 0.000 0.512 116 R N 1.514 122.297 120.500 0.472 0.000 2.073 116 R HA -0.027 4.318 4.340 0.009 0.000 0.234 116 R C 1.215 177.801 176.300 0.477 0.000 1.134 116 R CA 1.567 57.910 56.100 0.406 0.000 0.952 116 R CB -0.108 30.223 30.300 0.052 0.000 0.850 116 R HN 0.194 nan 8.270 nan 0.000 0.433 117 R N -0.358 120.284 120.500 0.238 0.000 2.831 117 R HA 0.061 4.406 4.340 0.009 0.000 0.337 117 R C 0.455 176.917 176.300 0.271 0.000 1.200 117 R CA -0.134 56.013 56.100 0.079 0.000 1.088 117 R CB -0.143 29.847 30.300 -0.516 0.000 1.397 117 R HN 0.238 nan 8.270 nan 0.000 0.581 118 Y N 3.130 123.626 120.300 0.327 0.000 2.012 118 Y HA -0.329 4.226 4.550 0.009 0.000 0.243 118 Y C -1.013 174.979 175.900 0.153 0.000 1.237 118 Y CA 2.423 60.717 58.100 0.322 0.000 1.057 118 Y CB -1.333 37.350 38.460 0.371 0.000 0.866 118 Y HN 0.082 nan 8.280 nan 0.000 0.511 119 P HA -0.155 nan 4.420 nan 0.000 0.216 119 P C -0.491 176.147 177.300 -1.102 0.000 1.150 119 P CA 1.851 64.417 63.100 -0.890 0.000 0.843 119 P CB -0.253 31.004 31.700 -0.739 0.000 0.787 120 F N 0.696 120.520 119.950 -0.210 0.000 2.434 120 F HA 0.454 4.987 4.527 0.009 0.000 0.355 120 F C 0.128 175.823 175.800 -0.175 0.000 1.115 120 F CA -1.483 56.344 58.000 -0.288 0.000 1.010 120 F CB 0.899 39.692 39.000 -0.345 0.000 1.234 120 F HN -0.156 nan 8.300 nan 0.000 0.439 121 D N 0.538 120.911 120.400 -0.045 0.000 2.736 121 D HA 0.329 4.974 4.640 0.009 0.000 0.223 121 D C -1.461 174.888 176.300 0.083 0.000 1.231 121 D CA -0.494 53.513 54.000 0.013 0.000 0.818 121 D CB 2.057 42.889 40.800 0.053 0.000 1.587 121 D HN 0.275 nan 8.370 nan 0.000 0.463 122 S N 0.449 116.202 115.700 0.088 0.000 2.565 122 S HA 0.516 4.991 4.470 0.009 0.000 0.290 122 S C -0.862 173.803 174.600 0.107 0.000 1.150 122 S CA -0.491 57.790 58.200 0.135 0.000 1.058 122 S CB 0.921 64.158 63.200 0.062 0.000 1.032 122 S HN 0.365 nan 8.310 nan 0.000 0.510 123 Q N 1.278 121.132 119.800 0.090 0.000 2.433 123 Q HA 0.428 4.774 4.340 0.009 0.000 0.279 123 Q C -0.915 175.001 176.000 -0.140 0.000 1.105 123 Q CA -0.561 55.201 55.803 -0.068 0.000 0.815 123 Q CB 1.947 30.558 28.738 -0.212 0.000 1.403 123 Q HN 0.644 nan 8.270 nan 0.000 0.435 124 T N 1.603 116.060 114.554 -0.162 0.000 2.892 124 T HA 0.566 4.921 4.350 0.009 0.000 0.311 124 T C -0.560 173.921 174.700 -0.365 0.000 1.033 124 T CA -0.420 61.541 62.100 -0.231 0.000 0.991 124 T CB -0.118 68.654 68.868 -0.159 0.000 0.981 124 T HN 0.361 nan 8.240 nan 0.000 0.457 125 L N 5.388 126.346 121.223 -0.443 0.000 2.418 125 L HA 0.568 4.913 4.340 0.009 0.000 0.265 125 L C 0.615 177.209 176.870 -0.460 0.000 1.143 125 L CA -0.952 53.628 54.840 -0.434 0.000 0.809 125 L CB 0.676 42.306 42.059 -0.715 0.000 1.124 125 L HN 0.571 nan 8.230 nan 0.000 0.456 126 H N 2.758 121.828 119.070 -0.000 0.000 2.747 126 H HA 0.651 5.213 4.556 0.009 0.000 0.371 126 H C -0.803 174.464 175.328 -0.101 0.000 1.161 126 H CA -0.567 55.402 56.048 -0.131 0.000 1.167 126 H CB 2.872 32.445 29.762 -0.315 0.000 1.732 126 H HN 0.384 nan 8.280 nan 0.000 0.544 127 I N 1.314 121.797 120.570 -0.146 0.000 2.722 127 I HA 0.082 4.258 4.170 0.009 0.000 0.295 127 I C -0.626 175.326 176.117 -0.276 0.000 1.161 127 I CA -0.535 60.729 61.300 -0.061 0.000 1.032 127 I CB 2.275 40.358 38.000 0.138 0.000 1.244 127 I HN 0.488 nan 8.210 nan 0.000 0.421 128 Y N 3.435 123.741 120.300 0.011 0.000 2.664 128 Y HA 0.369 4.924 4.550 0.009 0.000 0.278 128 Y C 0.143 175.972 175.900 -0.119 0.000 1.130 128 Y CA -0.186 57.912 58.100 -0.003 0.000 1.260 128 Y CB 0.375 38.851 38.460 0.027 0.000 1.369 128 Y HN 0.299 nan 8.280 nan 0.000 0.499 129 L N 1.529 122.623 121.223 -0.215 0.000 3.177 129 L HA -0.217 4.128 4.340 0.009 0.000 0.640 129 L C -0.441 176.399 176.870 -0.050 0.000 1.018 129 L CA 0.377 55.055 54.840 -0.271 0.000 1.288 129 L CB -1.584 40.321 42.059 -0.255 0.000 1.594 129 L HN 0.198 nan 8.230 nan 0.000 0.796 130 I N -0.732 119.815 120.570 -0.038 0.000 3.062 130 I HA 0.909 5.084 4.170 0.009 0.000 0.316 130 I C 0.100 176.199 176.117 -0.030 0.000 1.041 130 I CA -1.175 60.118 61.300 -0.011 0.000 1.069 130 I CB 2.087 40.073 38.000 -0.023 0.000 1.300 130 I HN 0.139 nan 8.210 nan 0.000 0.518 131 V N 2.434 122.338 119.914 -0.017 0.000 2.655 131 V HA 0.454 4.579 4.120 0.009 0.000 0.301 131 V C -0.692 175.393 176.094 -0.015 0.000 1.082 131 V CA -0.498 61.781 62.300 -0.034 0.000 0.899 131 V CB 1.822 33.617 31.823 -0.047 0.000 1.014 131 V HN 0.882 nan 8.190 nan 0.000 0.429 132 R N 4.416 124.902 120.500 -0.023 0.000 2.390 132 R HA 0.666 5.011 4.340 0.009 0.000 0.291 132 R C -0.088 176.215 176.300 0.006 0.000 1.070 132 R CA 0.287 56.383 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 0.822 nan 8.270 nan 0.000 0.466 133 S N 2.114 117.824 115.700 0.016 0.000 2.654 133 S HA 0.475 4.950 4.470 0.009 0.000 0.283 133 S C 0.060 174.676 174.600 0.027 0.000 1.180 133 S CA -0.977 57.240 58.200 0.027 0.000 1.021 133 S CB 1.805 65.017 63.200 0.020 0.000 1.018 133 S HN 0.419 nan 8.310 nan 0.000 0.532 134 V N 0.913 120.847 119.914 0.034 0.000 6.957 134 V HA 0.179 4.304 4.120 0.009 0.000 0.264 134 V C 1.468 177.565 176.094 0.006 0.000 1.687 134 V CA 0.020 62.335 62.300 0.026 0.000 0.585 134 V CB -0.361 31.490 31.823 0.048 0.000 1.615 134 V HN 0.956 nan 8.190 nan 0.000 0.353 135 D N 0.131 120.528 120.400 -0.005 0.000 2.378 135 D HA -0.030 4.616 4.640 0.009 0.000 0.222 135 D C 0.479 176.760 176.300 -0.032 0.000 0.980 135 D CA 0.955 54.943 54.000 -0.019 0.000 0.907 135 D CB -0.182 40.602 40.800 -0.028 0.000 0.899 135 D HN 0.485 nan 8.370 nan 0.000 0.527 136 T N -0.709 113.824 114.554 -0.034 0.000 2.901 136 T HA 0.516 4.872 4.350 0.009 0.000 0.293 136 T C -0.528 174.161 174.700 -0.019 0.000 1.084 136 T CA -1.059 61.015 62.100 -0.042 0.000 1.008 136 T CB 1.860 70.677 68.868 -0.086 0.000 1.170 136 T HN -0.171 nan 8.240 nan 0.000 0.509 137 R N 1.768 122.258 120.500 -0.017 0.000 2.428 137 R HA 0.574 4.919 4.340 0.009 0.000 0.294 137 R C -0.801 175.502 176.300 0.005 0.000 1.000 137 R CA -0.802 55.297 56.100 -0.002 0.000 0.960 137 R CB 0.371 30.669 30.300 -0.003 0.000 1.076 137 R HN 0.591 nan 8.270 nan 0.000 0.475 138 N N 1.548 120.259 118.700 0.018 0.000 2.321 138 N HA 0.517 5.262 4.740 0.009 0.000 0.299 138 N C -0.617 174.906 175.510 0.022 0.000 1.048 138 N CA -0.456 52.609 53.050 0.026 0.000 0.836 138 N CB 1.983 40.491 38.487 0.036 0.000 1.269 138 N HN 0.353 nan 8.380 nan 0.000 0.486 139 I N 1.450 122.036 120.570 0.026 0.000 2.465 139 I HA 0.392 4.567 4.170 0.009 0.000 0.291 139 I C -0.094 176.043 176.117 0.034 0.000 1.014 139 I CA -1.231 60.084 61.300 0.025 0.000 1.093 139 I CB 1.720 39.731 38.000 0.020 0.000 1.267 139 I HN 0.283 nan 8.210 nan 0.000 0.431 140 V N 4.778 124.712 119.914 0.033 0.000 2.997 140 V HA 0.744 4.870 4.120 0.009 0.000 0.311 140 V C -0.460 175.661 176.094 0.046 0.000 1.066 140 V CA -0.572 61.755 62.300 0.044 0.000 1.039 140 V CB 2.060 33.910 31.823 0.044 0.000 1.081 140 V HN 0.720 nan 8.190 nan 0.000 0.467 141 L N 0.866 122.125 121.223 0.060 0.000 2.731 141 L HA 0.686 5.031 4.340 0.009 0.000 0.256 141 L C -0.156 176.750 176.870 0.060 0.000 0.947 141 L CA -0.424 54.441 54.840 0.043 0.000 0.914 141 L CB 1.809 43.887 42.059 0.031 0.000 1.470 141 L HN 1.160 nan 8.230 nan 0.000 0.421 142 A N 2.280 125.114 122.820 0.024 0.000 2.407 142 A HA 0.586 4.911 4.320 0.009 0.000 0.248 142 A C -0.515 177.104 177.584 0.058 0.000 1.082 142 A CA -0.172 51.889 52.037 0.040 0.000 0.785 142 A CB 0.747 19.706 19.000 -0.068 0.000 1.020 142 A HN 0.409 nan 8.150 nan 0.000 0.489 143 V N 3.426 123.398 119.914 0.097 0.000 2.266 143 V HA 0.105 4.231 4.120 0.009 0.000 0.266 143 V C 0.009 176.158 176.094 0.092 0.000 1.036 143 V CA -0.264 62.087 62.300 0.085 0.000 0.828 143 V CB 0.130 32.010 31.823 0.095 0.000 1.081 143 V HN 1.012 nan 8.190 nan 0.000 0.449 144 D N 2.502 122.939 120.400 0.062 0.000 2.286 144 D HA -0.283 4.362 4.640 0.009 0.000 0.195 144 D C 1.724 178.083 176.300 0.097 0.000 1.012 144 D CA 1.585 55.622 54.000 0.063 0.000 0.901 144 D CB -0.185 40.633 40.800 0.030 0.000 0.903 144 D HN 0.553 nan 8.370 nan 0.000 0.451 145 L N -0.449 120.828 121.223 0.091 0.000 2.549 145 L HA -0.063 4.282 4.340 0.009 0.000 0.229 145 L C 1.481 178.430 176.870 0.133 0.000 1.158 145 L CA 0.986 55.885 54.840 0.097 0.000 0.842 145 L CB -0.099 42.000 42.059 0.067 0.000 0.952 145 L HN -0.060 nan 8.230 nan 0.000 0.452 146 E N -1.324 118.977 120.200 0.168 0.000 2.541 146 E HA -0.024 4.332 4.350 0.009 0.000 0.219 146 E C 1.758 178.557 176.600 0.332 0.000 0.922 146 E CA -0.094 56.445 56.400 0.231 0.000 1.095 146 E CB 0.221 30.036 29.700 0.192 0.000 1.112 146 E HN 0.037 nan 8.360 nan 0.000 0.516 147 K N 1.583 122.153 120.400 0.284 0.000 2.366 147 K HA -0.033 4.292 4.320 0.009 0.000 0.198 147 K C 1.391 178.176 176.600 0.308 0.000 1.044 147 K CA 1.019 57.496 56.287 0.318 0.000 0.973 147 K CB 0.008 32.613 32.500 0.175 0.000 0.767 147 K HN 0.167 nan 8.250 nan 0.000 0.475 148 V N -0.232 119.858 119.914 0.294 0.000 3.207 148 V HA -0.068 4.057 4.120 0.009 0.000 0.273 148 V C 1.329 177.615 176.094 0.320 0.000 1.182 148 V CA 0.790 63.263 62.300 0.288 0.000 1.186 148 V CB -2.216 29.779 31.823 0.287 0.000 0.801 148 V HN 0.282 nan 8.190 nan 0.000 0.548 149 G N 1.295 110.343 108.800 0.413 0.000 2.898 149 G HA2 -0.091 3.874 3.960 0.009 0.000 0.325 149 G HA3 -0.091 3.874 3.960 0.009 0.000 0.325 149 G C 0.090 174.896 174.900 -0.157 0.000 0.279 149 G CA 1.118 46.296 45.100 0.129 0.000 1.228 149 G HN 0.865 nan 8.290 nan 0.000 0.256 150 K N 1.654 121.661 120.400 -0.654 0.000 2.545 150 K HA 0.031 4.356 4.320 0.009 0.000 0.291 150 K C -0.539 175.833 176.600 -0.380 0.000 1.093 150 K CA -0.703 55.338 56.287 -0.409 0.000 1.012 150 K CB 0.507 32.954 32.500 -0.088 0.000 1.354 150 K HN 0.487 nan 8.250 nan 0.000 0.460 151 N N 1.956 120.469 118.700 -0.312 0.000 2.467 151 N HA 0.050 4.795 4.740 0.009 0.000 0.262 151 N C -0.318 175.178 175.510 -0.023 0.000 1.234 151 N CA -0.314 52.705 53.050 -0.051 0.000 0.952 151 N CB 0.725 39.211 38.487 -0.003 0.000 1.158 151 N HN 0.443 nan 8.380 nan 0.000 0.463 152 D N 1.046 121.458 120.400 0.020 0.000 2.344 152 D HA 0.053 4.698 4.640 0.009 0.000 0.242 152 D C -0.569 175.718 176.300 -0.021 0.000 1.159 152 D CA 0.545 54.548 54.000 0.005 0.000 0.859 152 D CB 0.064 40.875 40.800 0.019 0.000 0.925 152 D HN 0.445 nan 8.370 nan 0.000 0.510 153 D N -0.434 119.949 120.400 -0.029 0.000 2.556 153 D HA 0.020 4.665 4.640 0.009 0.000 0.237 153 D C 0.349 176.624 176.300 -0.042 0.000 1.296 153 D CA -0.138 53.826 54.000 -0.060 0.000 0.807 153 D CB 0.966 41.736 40.800 -0.052 0.000 1.084 153 D HN 0.002 nan 8.370 nan 0.000 0.510 154 V N 0.131 120.034 119.914 -0.018 0.000 2.475 154 V HA 0.096 4.222 4.120 0.009 0.000 0.292 154 V C 1.228 177.397 176.094 0.126 0.000 1.003 154 V CA -0.077 62.238 62.300 0.025 0.000 1.120 154 V CB -0.126 31.680 31.823 -0.028 0.000 0.937 154 V HN -0.003 nan 8.190 nan 0.000 0.476 155 F N 3.778 123.741 119.950 0.022 0.000 2.202 155 F HA 0.354 4.887 4.527 0.009 0.000 0.266 155 F C 1.132 176.973 175.800 0.069 0.000 1.173 155 F CA -0.038 57.991 58.000 0.048 0.000 1.075 155 F CB 0.276 39.312 39.000 0.061 0.000 1.046 155 F HN 0.567 nan 8.300 nan 0.000 0.531 156 L N 2.557 123.933 121.223 0.255 0.000 3.423 156 L HA -0.166 4.179 4.340 0.009 0.000 0.671 156 L C -0.370 176.549 176.870 0.081 0.000 1.083 156 L CA 0.444 55.338 54.840 0.089 0.000 1.201 156 L CB -1.776 40.327 42.059 0.074 0.000 1.578 156 L HN 0.489 nan 8.230 nan 0.000 0.839 157 T N 0.878 115.305 114.554 -0.212 0.000 2.903 157 T HA 0.507 4.862 4.350 0.009 0.000 0.314 157 T C 1.609 176.383 174.700 0.124 0.000 1.078 157 T CA 0.089 62.094 62.100 -0.157 0.000 1.114 157 T CB 1.319 69.965 68.868 -0.370 0.000 0.987 157 T HN 2.029 nan 8.240 nan 0.000 0.548 158 G N 0.380 109.232 108.800 0.087 0.000 2.245 158 G HA2 -0.222 3.743 3.960 0.009 0.000 0.264 158 G HA3 -0.222 3.743 3.960 0.009 0.000 0.264 158 G C -0.244 174.547 174.900 -0.181 0.000 0.985 158 G CA 0.015 45.102 45.100 -0.021 0.000 0.625 158 G HN 0.776 nan 8.290 nan 0.000 0.536 159 W N 0.746 122.063 121.300 0.027 0.000 2.761 159 W HA 0.658 5.323 4.660 0.009 0.000 0.340 159 W C -0.694 175.846 176.519 0.036 0.000 1.072 159 W CA -0.922 56.435 57.345 0.021 0.000 1.215 159 W CB 1.206 30.664 29.460 -0.002 0.000 1.420 159 W HN -0.110 nan 8.180 nan 0.000 0.519 160 D N 2.404 122.960 120.400 0.260 0.000 2.280 160 D HA 0.295 4.940 4.640 0.009 0.000 0.243 160 D C -0.190 176.213 176.300 0.173 0.000 1.129 160 D CA -0.195 53.910 54.000 0.174 0.000 0.848 160 D CB 1.222 42.091 40.800 0.116 0.000 1.107 160 D HN 0.158 nan 8.370 nan 0.000 0.471 161 I N 2.875 123.521 120.570 0.127 0.000 2.436 161 I HA -0.039 4.137 4.170 0.009 0.000 0.289 161 I C 1.520 177.674 176.117 0.061 0.000 1.083 161 I CA -0.093 61.253 61.300 0.075 0.000 1.372 161 I CB 0.910 38.940 38.000 0.050 0.000 1.408 161 I HN 0.257 nan 8.210 nan 0.000 0.516 162 E N 3.633 123.863 120.200 0.051 0.000 2.011 162 E HA 0.007 4.363 4.350 0.009 0.000 0.191 162 E C -0.105 176.520 176.600 0.041 0.000 0.980 162 E CA 0.984 57.410 56.400 0.043 0.000 0.814 162 E CB 0.296 30.017 29.700 0.035 0.000 0.775 162 E HN 0.705 nan 8.360 nan 0.000 0.454 163 S N -0.933 114.793 115.700 0.044 0.000 2.592 163 S HA 0.363 4.838 4.470 0.009 0.000 0.275 163 S C -1.184 173.484 174.600 0.115 0.000 1.169 163 S CA -0.846 57.392 58.200 0.063 0.000 0.958 163 S CB 0.226 63.442 63.200 0.026 0.000 1.095 163 S HN 0.189 nan 8.310 nan 0.000 0.471 164 F N 3.776 123.712 119.950 -0.023 0.000 2.405 164 F HA 0.655 5.188 4.527 0.009 0.000 0.355 164 F C 0.481 176.292 175.800 0.018 0.000 1.121 164 F CA 0.278 58.274 58.000 -0.007 0.000 1.112 164 F CB 0.995 39.996 39.000 0.000 0.000 1.126 164 F HN 0.962 nan 8.300 nan 0.000 0.481 165 T N 2.532 116.756 114.554 -0.550 0.000 2.754 165 T HA 0.882 5.238 4.350 0.009 0.000 0.296 165 T C -1.142 173.197 174.700 -0.601 0.000 1.205 165 T CA -0.924 60.895 62.100 -0.467 0.000 1.009 165 T CB 1.505 70.234 68.868 -0.230 0.000 1.368 165 T HN 0.822 nan 8.240 nan 0.000 0.509 166 A N 0.343 122.871 122.820 -0.487 0.000 2.515 166 A HA 0.701 5.026 4.320 0.009 0.000 0.298 166 A C -0.731 176.614 177.584 -0.399 0.000 1.059 166 A CA -0.814 50.838 52.037 -0.641 0.000 0.698 166 A CB 1.758 20.015 19.000 -1.237 0.000 1.289 166 A HN 0.965 nan 8.150 nan 0.000 0.404 167 V N 3.779 123.501 119.914 -0.319 0.000 2.397 167 V HA 0.079 4.204 4.120 0.009 0.000 0.262 167 V C 1.746 177.736 176.094 -0.174 0.000 1.047 167 V CA 0.561 62.756 62.300 -0.175 0.000 1.003 167 V CB 0.306 32.081 31.823 -0.080 0.000 1.037 167 V HN 0.966 nan 8.190 nan 0.000 0.480 168 V N 2.897 122.727 119.914 -0.140 0.000 2.392 168 V HA -0.103 4.023 4.120 0.009 0.000 0.249 168 V C 1.086 177.138 176.094 -0.071 0.000 1.059 168 V CA 1.057 63.293 62.300 -0.108 0.000 1.051 168 V CB -0.775 31.002 31.823 -0.077 0.000 0.658 168 V HN 0.726 nan 8.190 nan 0.000 0.455 169 K N 2.861 123.226 120.400 -0.060 0.000 2.316 169 K HA 0.405 4.731 4.320 0.009 0.000 0.289 169 K C -2.478 174.100 176.600 -0.036 0.000 1.070 169 K CA -1.884 54.377 56.287 -0.044 0.000 0.928 169 K CB 0.443 32.917 32.500 -0.044 0.000 1.039 169 K HN 0.353 nan 8.250 nan 0.000 0.480 170 P HA 0.122 nan 4.420 nan 0.000 0.274 170 P C -0.886 176.396 177.300 -0.030 0.000 1.237 170 P CA -0.548 62.550 63.100 -0.004 0.000 0.793 170 P CB 0.801 32.507 31.700 0.011 0.000 0.977 171 A N 2.195 125.001 122.820 -0.023 0.000 2.253 171 A HA 0.373 4.698 4.320 0.009 0.000 0.316 171 A C -0.290 177.216 177.584 -0.130 0.000 1.327 171 A CA -0.572 51.380 52.037 -0.141 0.000 0.917 171 A CB -0.599 18.280 19.000 -0.203 0.000 1.162 171 A HN 0.446 nan 8.150 nan 0.000 0.535 172 N N 2.773 121.375 118.700 -0.162 0.000 2.645 172 N HA 0.435 5.180 4.740 0.009 0.000 0.233 172 N C -0.382 175.055 175.510 -0.121 0.000 1.058 172 N CA -0.071 52.937 53.050 -0.070 0.000 0.942 172 N CB 0.009 38.472 38.487 -0.039 0.000 1.210 172 N HN 0.584 nan 8.380 nan 0.000 0.512 173 F N 1.156 121.085 119.950 -0.035 0.000 2.080 173 F HA 0.385 4.917 4.527 0.009 0.000 0.258 173 F C 1.161 176.943 175.800 -0.029 0.000 1.131 173 F CA -0.136 57.842 58.000 -0.037 0.000 1.242 173 F CB 0.372 39.344 39.000 -0.046 0.000 1.701 173 F HN 0.304 nan 8.300 nan 0.000 0.494 174 A N 1.067 124.025 122.820 0.231 0.000 2.626 174 A HA 0.489 4.814 4.320 0.009 0.000 0.293 174 A C -1.543 176.091 177.584 0.082 0.000 1.111 174 A CA -0.424 51.677 52.037 0.106 0.000 0.874 174 A CB 0.174 19.211 19.000 0.061 0.000 1.451 174 A HN 0.572 nan 8.150 nan 0.000 0.396 175 L N 1.896 123.150 121.223 0.051 0.000 2.333 175 L HA 0.482 4.827 4.340 0.009 0.000 0.280 175 L C 0.328 177.199 176.870 0.003 0.000 1.004 175 L CA -0.398 54.450 54.840 0.014 0.000 0.820 175 L CB 1.391 43.435 42.059 -0.024 0.000 1.247 175 L HN 0.965 nan 8.230 nan 0.000 0.416 176 E N 3.025 123.224 120.200 -0.002 0.000 2.294 176 E HA -0.268 4.088 4.350 0.009 0.000 0.228 176 E C -0.872 175.728 176.600 0.000 0.000 1.253 176 E CA 0.797 57.194 56.400 -0.004 0.000 0.716 176 E CB -1.014 28.679 29.700 -0.011 0.000 1.184 176 E HN 0.668 nan 8.360 nan 0.000 0.374 177 D N 0.170 120.573 120.400 0.006 0.000 4.844 177 D HA -0.167 4.478 4.640 0.009 0.000 0.239 177 D C -0.275 176.029 176.300 0.007 0.000 1.115 177 D CA 1.484 55.487 54.000 0.006 0.000 1.241 177 D CB -0.079 40.722 40.800 0.003 0.000 0.748 177 D HN 0.467 nan 8.370 nan 0.000 0.368 178 R N 0.296 120.802 120.500 0.011 0.000 5.765 178 R HA -0.055 4.290 4.340 0.009 0.000 0.271 178 R C -0.187 176.125 176.300 0.021 0.000 0.786 178 R CA -0.414 55.693 56.100 0.012 0.000 1.465 178 R CB -0.630 29.675 30.300 0.008 0.000 1.429 178 R HN 0.363 nan 8.270 nan 0.000 0.703 179 L N 0.022 121.260 121.223 0.025 0.000 2.464 179 L HA 0.529 4.874 4.340 0.009 0.000 0.264 179 L C 0.129 177.027 176.870 0.046 0.000 1.199 179 L CA 0.418 55.283 54.840 0.041 0.000 0.818 179 L CB 0.485 42.563 42.059 0.031 0.000 1.102 179 L HN 0.430 nan 8.230 nan 0.000 0.473 180 E N 0.287 120.533 120.200 0.078 0.000 2.359 180 E HA 0.572 4.927 4.350 0.009 0.000 0.266 180 E C -1.228 175.435 176.600 0.104 0.000 0.920 180 E CA -0.995 55.448 56.400 0.073 0.000 0.788 180 E CB 2.040 31.771 29.700 0.053 0.000 1.279 180 E HN 0.666 nan 8.360 nan 0.000 0.438 181 S N 0.914 116.661 115.700 0.078 0.000 2.596 181 S HA 0.272 4.748 4.470 0.009 0.000 0.318 181 S C -1.003 173.652 174.600 0.093 0.000 1.097 181 S CA -0.641 57.606 58.200 0.079 0.000 1.080 181 S CB 0.592 63.818 63.200 0.042 0.000 0.991 181 S HN 0.367 nan 8.310 nan 0.000 0.471 182 K N 4.487 124.972 120.400 0.142 0.000 2.156 182 K HA 0.609 4.934 4.320 0.009 0.000 0.254 182 K C -1.434 175.255 176.600 0.149 0.000 0.950 182 K CA -0.716 55.663 56.287 0.154 0.000 0.849 182 K CB 0.892 33.529 32.500 0.227 0.000 1.100 182 K HN 0.574 nan 8.250 nan 0.000 0.434 183 L N 3.186 124.522 121.223 0.189 0.000 2.404 183 L HA 0.213 4.558 4.340 0.009 0.000 0.272 183 L C -1.095 175.927 176.870 0.253 0.000 0.980 183 L CA -0.891 54.050 54.840 0.168 0.000 0.836 183 L CB 1.898 44.056 42.059 0.165 0.000 1.238 183 L HN 0.704 nan 8.230 nan 0.000 0.408 184 D N 3.052 123.550 120.400 0.165 0.000 2.339 184 D HA 0.198 4.844 4.640 0.009 0.000 0.241 184 D C -1.071 175.189 176.300 -0.067 0.000 1.183 184 D CA 0.208 54.305 54.000 0.161 0.000 0.859 184 D CB 0.412 41.371 40.800 0.264 0.000 1.067 184 D HN 0.101 nan 8.370 nan 0.000 0.484 185 Y N 1.958 122.203 120.300 -0.091 0.000 2.342 185 Y HA 0.369 4.924 4.550 0.009 0.000 0.334 185 Y C 0.518 176.362 175.900 -0.092 0.000 1.067 185 Y CA -0.445 57.589 58.100 -0.111 0.000 1.128 185 Y CB 1.461 39.927 38.460 0.011 0.000 1.200 185 Y HN 0.203 nan 8.280 nan 0.000 0.464 186 Q N 3.004 122.763 119.800 -0.069 0.000 2.321 186 Q HA 0.502 4.847 4.340 0.009 0.000 0.270 186 Q C -1.792 174.225 176.000 0.029 0.000 1.032 186 Q CA -1.100 54.625 55.803 -0.129 0.000 0.784 186 Q CB 2.722 31.351 28.738 -0.183 0.000 1.264 186 Q HN 0.460 nan 8.270 nan 0.000 0.448 187 L N 2.932 124.151 121.223 -0.008 0.000 2.342 187 L HA 0.457 4.803 4.340 0.009 0.000 0.276 187 L C -1.130 175.660 176.870 -0.132 0.000 0.997 187 L CA -0.195 54.673 54.840 0.047 0.000 0.838 187 L CB 1.163 43.219 42.059 -0.006 0.000 1.224 187 L HN 0.492 nan 8.230 nan 0.000 0.416 188 R N 6.043 126.501 120.500 -0.070 0.000 2.368 188 R HA 0.721 5.066 4.340 0.009 0.000 0.302 188 R C -0.831 175.440 176.300 -0.049 0.000 1.002 188 R CA -0.546 55.507 56.100 -0.078 0.000 0.929 188 R CB 1.536 31.811 30.300 -0.041 0.000 1.073 188 R HN 0.814 nan 8.270 nan 0.000 0.464 189 I N -1.943 118.607 120.570 -0.034 0.000 2.827 189 I HA 0.422 4.597 4.170 0.009 0.000 0.298 189 I C -0.700 175.568 176.117 0.253 0.000 1.235 189 I CA -0.774 60.572 61.300 0.076 0.000 1.021 189 I CB 2.609 40.567 38.000 -0.069 0.000 1.259 189 I HN 0.193 nan 8.210 nan 0.000 0.427 190 S N 3.158 119.051 115.700 0.322 0.000 2.596 190 S HA 0.444 4.920 4.470 0.009 0.000 0.318 190 S C -0.309 174.405 174.600 0.191 0.000 1.097 190 S CA -0.588 57.772 58.200 0.266 0.000 1.080 190 S CB 1.213 64.498 63.200 0.143 0.000 0.991 190 S HN 0.718 nan 8.310 nan 0.000 0.471 191 R N 2.830 123.254 120.500 -0.126 0.000 2.537 191 R HA -0.015 4.330 4.340 0.009 0.000 0.281 191 R C -0.243 175.855 176.300 -0.336 0.000 0.988 191 R CA 0.538 56.146 56.100 -0.820 0.000 1.077 191 R CB 0.206 29.758 30.300 -1.246 0.000 0.932 191 R HN 0.552 nan 8.270 nan 0.000 0.409 192 Q N 4.475 124.063 119.800 -0.353 0.000 2.402 192 Q HA 0.043 4.389 4.340 0.009 0.000 0.238 192 Q C -0.285 175.530 176.000 -0.309 0.000 1.126 192 Q CA -0.408 55.276 55.803 -0.198 0.000 0.904 192 Q CB 0.284 28.934 28.738 -0.146 0.000 1.357 192 Q HN 0.629 nan 8.270 nan 0.000 0.491 193 Y N 1.756 121.809 120.300 -0.411 0.000 2.806 193 Y HA -0.092 4.463 4.550 0.009 0.000 0.216 193 Y C 1.542 177.313 175.900 -0.214 0.000 0.928 193 Y CA 0.309 58.013 58.100 -0.660 0.000 0.941 193 Y CB -0.938 37.219 38.460 -0.505 0.000 1.058 193 Y HN 0.561 nan 8.280 nan 0.000 0.498 194 F N 0.421 120.054 119.950 -0.529 0.000 2.557 194 F HA -0.502 4.031 4.527 0.009 0.000 0.706 194 F C 2.268 178.046 175.800 -0.038 0.000 0.487 194 F CA 3.726 61.530 58.000 -0.326 0.000 0.710 194 F CB -2.047 36.706 39.000 -0.412 0.000 1.594 194 F HN 0.510 nan 8.300 nan 0.000 0.267 195 S N -0.090 115.544 115.700 -0.110 0.000 2.444 195 S HA -0.284 4.191 4.470 0.009 0.000 0.244 195 S C 1.587 176.212 174.600 0.043 0.000 1.025 195 S CA 1.739 59.880 58.200 -0.099 0.000 0.995 195 S CB -1.102 62.210 63.200 0.187 0.000 0.781 195 S HN 0.652 nan 8.310 nan 0.000 0.496 196 Y N 1.429 121.620 120.300 -0.183 0.000 2.439 196 Y HA 0.230 4.785 4.550 0.009 0.000 0.292 196 Y C 2.079 177.898 175.900 -0.135 0.000 1.130 196 Y CA -0.660 57.362 58.100 -0.129 0.000 1.254 196 Y CB -0.789 37.585 38.460 -0.143 0.000 1.000 196 Y HN 0.305 nan 8.280 nan 0.000 0.554 197 I N 0.573 121.130 120.570 -0.021 0.000 2.094 197 I HA -0.191 3.984 4.170 0.009 0.000 0.234 197 I C -0.534 175.487 176.117 -0.160 0.000 1.063 197 I CA 1.020 62.270 61.300 -0.084 0.000 1.328 197 I CB -1.621 36.316 38.000 -0.105 0.000 1.058 197 I HN -0.001 nan 8.210 nan 0.000 0.400 198 P HA -0.036 nan 4.420 nan 0.000 0.239 198 P C 0.193 177.428 177.300 -0.108 0.000 1.184 198 P CA 1.310 64.310 63.100 -0.166 0.000 0.760 198 P CB -0.093 31.493 31.700 -0.189 0.000 0.884 199 N N -2.311 116.333 118.700 -0.093 0.000 2.297 199 N HA 0.136 4.882 4.740 0.009 0.000 0.208 199 N C 0.994 176.534 175.510 0.049 0.000 1.176 199 N CA 0.167 53.202 53.050 -0.024 0.000 0.882 199 N CB 0.522 38.978 38.487 -0.052 0.000 1.134 199 N HN -0.021 nan 8.380 nan 0.000 0.489 200 I N -0.126 120.424 120.570 -0.033 0.000 3.664 200 I HA 0.150 4.326 4.170 0.009 0.000 0.251 200 I C 1.495 177.483 176.117 -0.216 0.000 1.134 200 I CA 0.128 61.410 61.300 -0.031 0.000 1.520 200 I CB -0.670 37.312 38.000 -0.031 0.000 1.638 200 I HN -0.152 nan 8.210 nan 0.000 0.431 201 I N 1.926 122.410 120.570 -0.144 0.000 2.053 201 I HA -0.297 3.878 4.170 0.009 0.000 0.236 201 I C 2.773 178.685 176.117 -0.340 0.000 1.038 201 I CA 1.788 62.989 61.300 -0.165 0.000 1.304 201 I CB -1.343 36.638 38.000 -0.033 0.000 1.023 201 I HN 0.175 nan 8.210 nan 0.000 0.395 202 L N 0.395 121.386 121.223 -0.386 0.000 1.955 202 L HA -0.176 4.170 4.340 0.009 0.000 0.213 202 L C 0.252 176.490 176.870 -1.054 0.000 1.072 202 L CA 2.457 56.860 54.840 -0.729 0.000 0.755 202 L CB -2.676 39.021 42.059 -0.602 0.000 0.888 202 L HN 0.160 nan 8.230 nan 0.000 0.432 203 P HA -0.241 nan 4.420 nan 0.000 0.216 203 P C 1.917 178.756 177.300 -0.767 0.000 1.154 203 P CA 1.707 64.478 63.100 -0.548 0.000 0.865 203 P CB -0.150 31.410 31.700 -0.233 0.000 0.789 204 M N -1.717 117.302 119.600 -0.969 0.000 2.229 204 M HA -0.113 4.373 4.480 0.009 0.000 0.264 204 M C 1.682 177.609 176.300 -0.622 0.000 1.063 204 M CA 1.671 56.403 55.300 -0.946 0.000 1.114 204 M CB -0.468 31.672 32.600 -0.767 0.000 1.387 204 M HN -0.127 nan 8.290 nan 0.000 0.420 205 L N -0.577 120.248 121.223 -0.662 0.000 2.044 205 L HA -0.105 4.241 4.340 0.009 0.000 0.205 205 L C 2.256 178.593 176.870 -0.889 0.000 1.075 205 L CA 1.343 55.696 54.840 -0.813 0.000 0.747 205 L CB -0.805 40.834 42.059 -0.700 0.000 0.903 205 L HN 0.285 nan 8.230 nan 0.000 0.435 206 F N 0.718 120.324 119.950 -0.573 0.000 2.115 206 F HA -0.329 4.203 4.527 0.009 0.000 0.300 206 F C 2.519 178.120 175.800 -0.331 0.000 1.092 206 F CA 1.364 59.157 58.000 -0.345 0.000 1.245 206 F CB -0.552 38.361 39.000 -0.145 0.000 0.995 206 F HN 0.161 nan 8.300 nan 0.000 0.481 207 I N -0.865 119.622 120.570 -0.138 0.000 2.454 207 I HA -0.216 3.959 4.170 0.009 0.000 0.254 207 I C 2.223 178.199 176.117 -0.234 0.000 1.156 207 I CA 1.222 62.453 61.300 -0.114 0.000 1.433 207 I CB -0.536 37.434 38.000 -0.050 0.000 1.082 207 I HN 0.157 nan 8.210 nan 0.000 0.432 208 L N 0.559 121.484 121.223 -0.497 0.000 2.056 208 L HA -0.050 4.295 4.340 0.009 0.000 0.207 208 L C 2.155 178.366 176.870 -1.098 0.000 1.078 208 L CA 1.834 56.143 54.840 -0.885 0.000 0.749 208 L CB -0.671 40.725 42.059 -1.105 0.000 0.901 208 L HN 0.112 nan 8.230 nan 0.000 0.433 209 F N 0.188 119.736 119.950 -0.670 0.000 2.084 209 F HA -0.096 4.436 4.527 0.008 0.000 0.296 209 F C 2.449 178.054 175.800 -0.325 0.000 1.111 209 F CA 1.161 58.865 58.000 -0.492 0.000 1.224 209 F CB -1.263 37.722 39.000 -0.025 0.000 0.991 209 F HN -0.017 nan 8.300 nan 0.000 0.471 210 I N 0.274 120.835 120.570 -0.016 0.000 2.236 210 I HA -0.390 3.785 4.170 0.009 0.000 0.249 210 I C 2.676 178.743 176.117 -0.083 0.000 1.102 210 I CA 1.724 63.009 61.300 -0.026 0.000 1.365 210 I CB -0.658 37.329 38.000 -0.022 0.000 1.051 210 I HN 0.257 nan 8.210 nan 0.000 0.420 211 S N 1.709 117.277 115.700 -0.220 0.000 2.359 211 S HA -0.219 4.256 4.470 0.009 0.000 0.224 211 S C 1.437 175.926 174.600 -0.185 0.000 1.035 211 S CA 1.446 59.510 58.200 -0.226 0.000 1.018 211 S CB -0.717 62.224 63.200 -0.432 0.000 0.876 211 S HN 0.654 nan 8.310 nan 0.000 0.448 212 W N 2.851 123.994 121.300 -0.262 0.000 3.305 212 W HA 0.481 5.145 4.660 0.007 0.000 0.392 212 W C 1.195 177.553 176.519 -0.267 0.000 1.121 212 W CA -0.273 56.744 57.345 -0.547 0.000 1.909 212 W CB -1.788 27.324 29.460 -0.579 0.000 1.065 212 W HN 0.329 nan 8.180 nan 0.000 0.714 213 T N -2.747 111.919 114.554 0.186 0.000 3.163 213 T HA 0.221 4.577 4.350 0.009 0.000 0.260 213 T C 1.540 176.357 174.700 0.194 0.000 1.156 213 T CA 0.830 63.051 62.100 0.201 0.000 1.072 213 T CB -0.181 68.719 68.868 0.055 0.000 0.937 213 T HN 0.235 nan 8.240 nan 0.000 0.528 214 A N 0.045 122.861 122.820 -0.007 0.000 2.259 214 A HA 0.446 4.772 4.320 0.009 0.000 0.208 214 A C 1.427 179.044 177.584 0.055 0.000 1.201 214 A CA -0.229 51.798 52.037 -0.017 0.000 0.824 214 A CB -0.975 17.967 19.000 -0.096 0.000 0.838 214 A HN 0.668 nan 8.150 nan 0.000 0.485 215 F N -2.515 117.538 119.950 0.171 0.000 2.754 215 F HA 0.035 4.567 4.527 0.008 0.000 0.297 215 F C 1.349 177.015 175.800 -0.224 0.000 1.122 215 F CA -0.315 57.611 58.000 -0.124 0.000 1.400 215 F CB 0.249 39.024 39.000 -0.376 0.000 1.117 215 F HN 0.456 nan 8.300 nan 0.000 0.587 216 W N 0.499 121.868 121.300 0.116 0.000 3.102 216 W HA 0.294 4.958 4.660 0.007 0.000 0.401 216 W C 0.428 176.975 176.519 0.048 0.000 1.070 216 W CA -0.005 57.379 57.345 0.065 0.000 1.921 216 W CB 0.405 29.891 29.460 0.043 0.000 1.118 216 W HN -0.238 nan 8.180 nan 0.000 0.647 217 S N -0.322 115.505 115.700 0.213 0.000 2.542 217 S HA 0.391 4.866 4.470 0.009 0.000 0.293 217 S C 0.283 174.951 174.600 0.113 0.000 1.089 217 S CA -0.128 58.159 58.200 0.144 0.000 0.961 217 S CB 2.302 65.575 63.200 0.121 0.000 1.062 217 S HN -0.072 nan 8.310 nan 0.000 0.483 218 T N 1.616 116.229 114.554 0.099 0.000 3.044 218 T HA 0.270 4.625 4.350 0.009 0.000 0.260 218 T C 0.238 175.014 174.700 0.127 0.000 1.019 218 T CA 0.304 62.463 62.100 0.098 0.000 0.921 218 T CB -0.356 68.554 68.868 0.070 0.000 1.053 218 T HN 0.710 nan 8.240 nan 0.000 0.533 219 S N 0.887 116.658 115.700 0.118 0.000 2.452 219 S HA 0.320 4.795 4.470 0.009 0.000 0.284 219 S C 0.657 175.343 174.600 0.144 0.000 1.171 219 S CA -0.757 57.519 58.200 0.127 0.000 1.064 219 S CB 0.797 64.047 63.200 0.083 0.000 0.967 219 S HN 0.307 nan 8.310 nan 0.000 0.484 220 Y N 4.085 124.391 120.300 0.010 0.000 2.224 220 Y HA -0.030 4.523 4.550 0.005 0.000 0.289 220 Y C 2.266 178.123 175.900 -0.072 0.000 1.146 220 Y CA 1.528 59.571 58.100 -0.094 0.000 1.182 220 Y CB -0.855 37.384 38.460 -0.368 0.000 0.983 220 Y HN 0.899 nan 8.280 nan 0.000 0.524 221 A N 0.342 123.141 122.820 -0.035 0.000 1.832 221 A HA -0.071 4.254 4.320 0.009 0.000 0.214 221 A C 2.422 179.944 177.584 -0.102 0.000 1.200 221 A CA 1.943 53.920 52.037 -0.100 0.000 0.610 221 A CB -1.570 17.423 19.000 -0.012 0.000 0.842 221 A HN 0.507 nan 8.150 nan 0.000 0.444 222 A N -0.386 122.411 122.820 -0.039 0.000 2.131 222 A HA -0.161 4.165 4.320 0.009 0.000 0.220 222 A C 1.806 179.363 177.584 -0.044 0.000 1.158 222 A CA 1.855 53.875 52.037 -0.028 0.000 0.665 222 A CB -0.604 18.398 19.000 0.004 0.000 0.795 222 A HN 0.559 nan 8.150 nan 0.000 0.460 223 N N -0.172 118.486 118.700 -0.070 0.000 2.251 223 N HA -0.081 4.665 4.740 0.009 0.000 0.181 223 N C 1.914 177.342 175.510 -0.136 0.000 1.019 223 N CA 1.716 54.722 53.050 -0.073 0.000 0.862 223 N CB -0.522 37.953 38.487 -0.020 0.000 0.992 223 N HN 0.447 nan 8.380 nan 0.000 0.429 224 V N -1.215 118.537 119.914 -0.270 0.000 2.295 224 V HA -0.163 3.962 4.120 0.009 0.000 0.246 224 V C 2.028 178.046 176.094 -0.126 0.000 1.049 224 V CA 1.981 64.126 62.300 -0.257 0.000 1.024 224 V CB -1.489 30.086 31.823 -0.413 0.000 0.648 224 V HN 0.106 nan 8.190 nan 0.000 0.447 225 T N 1.104 115.592 114.554 -0.110 0.000 2.653 225 T HA -0.216 4.139 4.350 0.009 0.000 0.268 225 T C 1.826 176.507 174.700 -0.032 0.000 1.035 225 T CA 2.488 64.553 62.100 -0.057 0.000 1.154 225 T CB -0.514 68.326 68.868 -0.046 0.000 0.862 225 T HN 0.395 nan 8.240 nan 0.000 0.441 226 L N 0.906 122.107 121.223 -0.036 0.000 1.961 226 L HA -0.028 4.318 4.340 0.009 0.000 0.210 226 L C 2.569 179.437 176.870 -0.003 0.000 1.072 226 L CA 1.631 56.459 54.840 -0.020 0.000 0.749 226 L CB -0.876 41.167 42.059 -0.026 0.000 0.889 226 L HN 0.112 nan 8.230 nan 0.000 0.432 227 V N -1.676 118.233 119.914 -0.008 0.000 2.515 227 V HA -0.203 3.923 4.120 0.009 0.000 0.250 227 V C 2.432 178.602 176.094 0.125 0.000 1.058 227 V CA 1.319 63.643 62.300 0.040 0.000 1.064 227 V CB -0.313 31.525 31.823 0.025 0.000 0.675 227 V HN 0.306 nan 8.190 nan 0.000 0.461 228 V N -0.429 119.521 119.914 0.061 0.000 2.346 228 V HA -0.178 3.947 4.120 0.009 0.000 0.244 228 V C 2.600 178.727 176.094 0.055 0.000 1.037 228 V CA 2.145 64.484 62.300 0.064 0.000 1.029 228 V CB -0.143 31.689 31.823 0.016 0.000 0.663 228 V HN 0.551 nan 8.190 nan 0.000 0.454 229 S N 0.323 116.044 115.700 0.035 0.000 2.374 229 S HA -0.248 4.228 4.470 0.009 0.000 0.227 229 S C 2.144 176.771 174.600 0.045 0.000 1.037 229 S CA 2.210 60.427 58.200 0.029 0.000 1.024 229 S CB -0.476 62.735 63.200 0.017 0.000 0.861 229 S HN 0.890 nan 8.310 nan 0.000 0.456 230 T N 0.641 115.246 114.554 0.085 0.000 2.857 230 T HA 0.022 4.378 4.350 0.009 0.000 0.266 230 T C 1.760 176.479 174.700 0.033 0.000 1.048 230 T CA 0.945 63.120 62.100 0.124 0.000 1.139 230 T CB -0.588 68.402 68.868 0.204 0.000 0.874 230 T HN 0.192 nan 8.240 nan 0.000 0.455 231 L N 1.255 122.473 121.223 -0.009 0.000 2.021 231 L HA -0.014 4.331 4.340 0.009 0.000 0.215 231 L C 2.393 179.156 176.870 -0.179 0.000 1.074 231 L CA 1.505 56.106 54.840 -0.399 0.000 0.760 231 L CB -0.900 41.127 42.059 -0.053 0.000 0.889 231 L HN 0.348 nan 8.230 nan 0.000 0.433 232 I N -0.632 119.914 120.570 -0.040 0.000 2.118 232 I HA -0.384 3.791 4.170 0.009 0.000 0.241 232 I C 2.564 178.681 176.117 0.000 0.000 1.070 232 I CA 1.526 62.823 61.300 -0.005 0.000 1.327 232 I CB -0.615 37.387 38.000 0.005 0.000 1.034 232 I HN 0.427 nan 8.210 nan 0.000 0.405 233 A N -0.432 122.404 122.820 0.026 0.000 1.940 233 A HA -0.310 4.015 4.320 0.009 0.000 0.219 233 A C 2.284 179.981 177.584 0.188 0.000 1.176 233 A CA 1.891 53.990 52.037 0.103 0.000 0.631 233 A CB -1.141 17.953 19.000 0.156 0.000 0.814 233 A HN 0.591 nan 8.150 nan 0.000 0.446 234 H N -0.191 118.834 119.070 -0.076 0.000 2.457 234 H HA -0.025 4.536 4.556 0.009 0.000 0.294 234 H C 1.806 177.056 175.328 -0.129 0.000 1.064 234 H CA 1.592 57.532 56.048 -0.180 0.000 1.330 234 H CB -0.017 29.405 29.762 -0.567 0.000 1.395 234 H HN 0.522 nan 8.280 nan 0.000 0.541 235 I N 0.596 121.111 120.570 -0.093 0.000 2.353 235 I HA -0.174 4.002 4.170 0.009 0.000 0.248 235 I C 2.996 179.068 176.117 -0.074 0.000 1.119 235 I CA 0.827 62.115 61.300 -0.019 0.000 1.417 235 I CB -0.401 37.642 38.000 0.071 0.000 1.078 235 I HN 0.199 nan 8.210 nan 0.000 0.421 236 A N 1.005 123.778 122.820 -0.078 0.000 1.908 236 A HA -0.197 4.129 4.320 0.009 0.000 0.218 236 A C 2.100 179.518 177.584 -0.278 0.000 1.181 236 A CA 1.653 53.585 52.037 -0.174 0.000 0.627 236 A CB -0.925 17.950 19.000 -0.209 0.000 0.818 236 A HN 0.330 nan 8.150 nan 0.000 0.445 237 F N -0.210 119.616 119.950 -0.208 0.000 2.128 237 F HA -0.099 4.433 4.527 0.008 0.000 0.295 237 F C 2.243 177.879 175.800 -0.273 0.000 1.100 237 F CA 1.514 59.372 58.000 -0.237 0.000 1.260 237 F CB -0.656 38.193 39.000 -0.251 0.000 1.009 237 F HN 0.329 nan 8.300 nan 0.000 0.476 238 N N 0.972 119.547 118.700 -0.209 0.000 2.060 238 N HA -0.234 4.511 4.740 0.009 0.000 0.195 238 N C 1.783 177.229 175.510 -0.107 0.000 1.028 238 N CA 1.799 54.725 53.050 -0.206 0.000 0.861 238 N CB -0.391 37.972 38.487 -0.207 0.000 1.029 238 N HN 0.279 nan 8.380 nan 0.000 0.428 239 I N -0.427 120.084 120.570 -0.098 0.000 2.252 239 I HA -0.212 3.964 4.170 0.009 0.000 0.245 239 I C 2.088 178.134 176.117 -0.120 0.000 1.102 239 I CA 0.539 61.783 61.300 -0.093 0.000 1.385 239 I CB -0.215 37.733 38.000 -0.087 0.000 1.064 239 I HN 0.290 nan 8.210 nan 0.000 0.414 240 L N 0.424 121.557 121.223 -0.151 0.000 2.012 240 L HA -0.199 4.146 4.340 0.009 0.000 0.210 240 L C 2.312 179.097 176.870 -0.141 0.000 1.073 240 L CA 1.945 56.686 54.840 -0.165 0.000 0.748 240 L CB -0.475 41.444 42.059 -0.232 0.000 0.891 240 L HN -0.014 nan 8.230 nan 0.000 0.431 241 V N -0.479 119.358 119.914 -0.128 0.000 2.283 241 V HA -0.250 3.875 4.120 0.009 0.000 0.243 241 V C 2.482 178.469 176.094 -0.179 0.000 1.039 241 V CA 1.761 63.977 62.300 -0.141 0.000 1.016 241 V CB -0.803 30.955 31.823 -0.108 0.000 0.650 241 V HN 0.558 nan 8.190 nan 0.000 0.449 242 E N -0.195 119.913 120.200 -0.154 0.000 2.324 242 E HA -0.283 4.073 4.350 0.009 0.000 0.205 242 E C 2.036 178.540 176.600 -0.160 0.000 1.031 242 E CA 1.894 58.202 56.400 -0.153 0.000 0.836 242 E CB -0.020 29.617 29.700 -0.105 0.000 0.742 242 E HN 0.675 nan 8.360 nan 0.000 0.491 243 T N 0.632 115.099 114.554 -0.145 0.000 2.755 243 T HA -0.030 4.325 4.350 0.009 0.000 0.251 243 T C 0.867 175.491 174.700 -0.128 0.000 1.044 243 T CA 0.733 62.759 62.100 -0.123 0.000 1.154 243 T CB -0.065 68.742 68.868 -0.102 0.000 0.866 243 T HN 0.189 nan 8.240 nan 0.000 0.416 244 N N 2.254 120.881 118.700 -0.122 0.000 2.926 244 N HA 0.217 4.962 4.740 0.009 0.000 0.284 244 N C -0.938 174.486 175.510 -0.144 0.000 1.303 244 N CA 0.213 53.212 53.050 -0.085 0.000 1.062 244 N CB 0.021 38.487 38.487 -0.035 0.000 1.389 244 N HN 0.172 nan 8.380 nan 0.000 0.538 245 L N 0.940 122.024 121.223 -0.232 0.000 2.795 245 L HA 0.298 4.643 4.340 0.009 0.000 0.260 245 L C -2.469 174.179 176.870 -0.370 0.000 0.935 245 L CA -1.476 53.106 54.840 -0.431 0.000 0.985 245 L CB 2.295 44.028 42.059 -0.545 0.000 1.433 245 L HN -0.022 nan 8.230 nan 0.000 0.447 246 P HA 0.146 nan 4.420 nan 0.000 0.273 246 P C -0.910 176.250 177.300 -0.234 0.000 1.250 246 P CA -0.441 62.515 63.100 -0.239 0.000 0.793 246 P CB 0.571 32.178 31.700 -0.154 0.000 1.011 247 K N 1.268 121.583 120.400 -0.143 0.000 2.155 247 K HA 0.127 4.453 4.320 0.009 0.000 0.240 247 K C 0.540 177.053 176.600 -0.146 0.000 1.193 247 K CA 0.158 56.361 56.287 -0.139 0.000 1.104 247 K CB -1.276 31.171 32.500 -0.089 0.000 1.558 247 K HN 0.525 nan 8.250 nan 0.000 0.313 248 T N -0.757 113.643 114.554 -0.257 0.000 2.940 248 T HA 0.142 4.498 4.350 0.009 0.000 0.309 248 T C -1.400 173.108 174.700 -0.320 0.000 1.056 248 T CA -1.085 60.770 62.100 -0.408 0.000 1.137 248 T CB 0.768 69.003 68.868 -1.055 0.000 0.976 248 T HN 0.165 nan 8.240 nan 0.000 0.547 249 P HA 0.144 nan 4.420 nan 0.000 0.241 249 P C -0.243 177.084 177.300 0.045 0.000 1.191 249 P CA 0.327 63.425 63.100 -0.004 0.000 0.771 249 P CB -0.238 31.530 31.700 0.114 0.000 0.929 250 Y N -2.322 118.015 120.300 0.061 0.000 2.654 250 Y HA 0.765 5.321 4.550 0.009 0.000 0.327 250 Y C 0.165 176.119 175.900 0.089 0.000 1.122 250 Y CA -2.417 55.723 58.100 0.067 0.000 1.227 250 Y CB 0.044 38.553 38.460 0.081 0.000 1.370 250 Y HN -0.362 nan 8.280 nan 0.000 0.528 251 M N 1.893 121.668 119.600 0.292 0.000 2.264 251 M HA 0.352 4.837 4.480 0.009 0.000 0.352 251 M C -0.311 176.275 176.300 0.476 0.000 1.173 251 M CA -0.123 55.327 55.300 0.251 0.000 1.075 251 M CB 1.308 34.055 32.600 0.245 0.000 1.621 251 M HN 0.869 nan 8.290 nan 0.000 0.457 252 T N 3.526 118.287 114.554 0.345 0.000 2.882 252 T HA 0.204 4.559 4.350 0.009 0.000 0.287 252 T C 0.731 175.663 174.700 0.387 0.000 0.992 252 T CA -0.264 62.108 62.100 0.453 0.000 1.076 252 T CB 0.376 69.388 68.868 0.240 0.000 0.961 252 T HN 0.677 nan 8.240 nan 0.000 0.490 253 Y N 3.594 124.019 120.300 0.209 0.000 2.069 253 Y HA -0.152 4.404 4.550 0.009 0.000 0.278 253 Y C 2.665 178.472 175.900 -0.155 0.000 1.175 253 Y CA 2.679 60.446 58.100 -0.555 0.000 1.134 253 Y CB -0.703 37.553 38.460 -0.340 0.000 0.965 253 Y HN 0.719 nan 8.280 nan 0.000 0.498 254 T N -0.745 113.813 114.554 0.007 0.000 3.023 254 T HA 0.019 4.375 4.350 0.009 0.000 0.266 254 T C 1.830 176.508 174.700 -0.038 0.000 1.093 254 T CA 1.077 63.147 62.100 -0.050 0.000 1.129 254 T CB -0.824 68.199 68.868 0.258 0.000 0.899 254 T HN 0.555 nan 8.240 nan 0.000 0.491 255 G N -0.105 108.705 108.800 0.016 0.000 2.623 255 G HA2 0.238 4.203 3.960 0.009 0.000 0.214 255 G HA3 0.238 4.203 3.960 0.009 0.000 0.214 255 G C 1.654 176.616 174.900 0.104 0.000 1.138 255 G CA 0.717 45.842 45.100 0.041 0.000 0.794 255 G HN 0.562 nan 8.290 nan 0.000 0.535 256 A N 1.718 124.572 122.820 0.056 0.000 1.843 256 A HA 0.093 4.418 4.320 0.009 0.000 0.213 256 A C 2.378 180.031 177.584 0.115 0.000 1.202 256 A CA 1.276 53.397 52.037 0.140 0.000 0.607 256 A CB -0.511 18.558 19.000 0.115 0.000 0.847 256 A HN 0.592 nan 8.150 nan 0.000 0.445 257 I N -1.959 118.545 120.570 -0.110 0.000 2.264 257 I HA -0.182 3.994 4.170 0.009 0.000 0.248 257 I C 2.186 178.335 176.117 0.054 0.000 1.111 257 I CA 1.994 63.248 61.300 -0.077 0.000 1.382 257 I CB -0.337 37.517 38.000 -0.243 0.000 1.060 257 I HN 0.316 nan 8.210 nan 0.000 0.418 258 I N 0.014 120.627 120.570 0.071 0.000 2.676 258 I HA -0.213 3.962 4.170 0.009 0.000 0.259 258 I C 2.236 178.494 176.117 0.234 0.000 1.194 258 I CA 0.985 62.368 61.300 0.138 0.000 1.473 258 I CB -0.008 38.010 38.000 0.031 0.000 1.096 258 I HN 0.340 nan 8.210 nan 0.000 0.443 259 F N 0.568 120.610 119.950 0.154 0.000 2.262 259 F HA -0.076 4.457 4.527 0.009 0.000 0.292 259 F C 2.212 178.188 175.800 0.293 0.000 1.081 259 F CA 1.124 59.299 58.000 0.293 0.000 1.355 259 F CB -0.263 38.872 39.000 0.225 0.000 1.069 259 F HN -0.070 nan 8.300 nan 0.000 0.506 260 M N 0.336 120.012 119.600 0.126 0.000 2.149 260 M HA -0.204 4.281 4.480 0.009 0.000 0.261 260 M C 1.884 178.283 176.300 0.165 0.000 1.064 260 M CA 1.723 57.080 55.300 0.093 0.000 1.102 260 M CB -0.456 32.273 32.600 0.215 0.000 1.369 260 M HN 0.191 nan 8.290 nan 0.000 0.408 261 I N 0.001 120.618 120.570 0.079 0.000 2.335 261 I HA -0.304 3.871 4.170 0.009 0.000 0.251 261 I C 2.127 178.233 176.117 -0.019 0.000 1.129 261 I CA 1.485 62.737 61.300 -0.079 0.000 1.402 261 I CB -1.727 36.023 38.000 -0.417 0.000 1.069 261 I HN 0.297 nan 8.210 nan 0.000 0.424 262 Y N 0.641 120.933 120.300 -0.014 0.000 2.256 262 Y HA -0.215 4.340 4.550 0.008 0.000 0.288 262 Y C 2.345 178.297 175.900 0.086 0.000 1.155 262 Y CA 1.063 59.170 58.100 0.012 0.000 1.203 262 Y CB -0.533 37.889 38.460 -0.063 0.000 0.980 262 Y HN 0.075 nan 8.280 nan 0.000 0.530 263 L N -1.969 119.360 121.223 0.177 0.000 2.044 263 L HA -0.149 4.196 4.340 0.009 0.000 0.205 263 L C 2.035 179.025 176.870 0.200 0.000 1.075 263 L CA 1.458 56.379 54.840 0.135 0.000 0.747 263 L CB -1.493 40.568 42.059 0.002 0.000 0.903 263 L HN 0.074 nan 8.230 nan 0.000 0.435 264 F N -1.879 118.113 119.950 0.072 0.000 2.307 264 F HA -0.226 4.306 4.527 0.008 0.000 0.301 264 F C 2.071 177.908 175.800 0.060 0.000 1.076 264 F CA 1.088 59.096 58.000 0.015 0.000 1.383 264 F CB -0.688 38.281 39.000 -0.051 0.000 1.055 264 F HN 0.080 nan 8.300 nan 0.000 0.526 265 Y N -2.851 117.592 120.300 0.237 0.000 2.490 265 Y HA -0.081 4.474 4.550 0.008 0.000 0.285 265 Y C 2.093 178.147 175.900 0.257 0.000 1.117 265 Y CA 0.529 58.746 58.100 0.194 0.000 1.262 265 Y CB -0.363 38.168 38.460 0.118 0.000 1.043 265 Y HN 0.040 nan 8.280 nan 0.000 0.553 266 F N -0.195 119.906 119.950 0.251 0.000 2.147 266 F HA -0.100 4.433 4.527 0.010 0.000 0.291 266 F C 2.393 178.293 175.800 0.167 0.000 1.093 266 F CA 1.288 59.392 58.000 0.174 0.000 1.263 266 F CB -0.735 38.330 39.000 0.108 0.000 1.036 266 F HN -0.131 nan 8.300 nan 0.000 0.481 267 V N -0.397 119.644 119.914 0.211 0.000 2.490 267 V HA -0.102 4.024 4.120 0.009 0.000 0.250 267 V C 2.336 178.658 176.094 0.380 0.000 1.061 267 V CA 1.502 63.896 62.300 0.157 0.000 1.064 267 V CB -1.932 29.909 31.823 0.030 0.000 0.670 267 V HN 0.346 nan 8.190 nan 0.000 0.461 268 A N 0.586 123.726 122.820 0.533 0.000 1.865 268 A HA -0.137 4.188 4.320 0.009 0.000 0.217 268 A C 2.446 180.205 177.584 0.291 0.000 1.191 268 A CA 2.585 54.991 52.037 0.615 0.000 0.623 268 A CB -1.121 18.161 19.000 0.471 0.000 0.826 268 A HN 0.462 nan 8.150 nan 0.000 0.444 269 V N 0.570 120.575 119.914 0.151 0.000 2.255 269 V HA -0.273 3.852 4.120 0.009 0.000 0.247 269 V C 2.474 178.570 176.094 0.003 0.000 1.051 269 V CA 1.904 64.231 62.300 0.045 0.000 1.018 269 V CB -0.663 31.142 31.823 -0.030 0.000 0.641 269 V HN 0.529 nan 8.190 nan 0.000 0.445 270 I N -0.065 120.435 120.570 -0.117 0.000 2.091 270 I HA -0.308 3.868 4.170 0.009 0.000 0.240 270 I C 2.598 178.739 176.117 0.040 0.000 1.046 270 I CA 2.046 63.288 61.300 -0.098 0.000 1.306 270 I CB -1.334 36.597 38.000 -0.116 0.000 1.018 270 I HN 0.497 nan 8.210 nan 0.000 0.404 271 E N 1.139 121.409 120.200 0.116 0.000 2.013 271 E HA -0.219 4.136 4.350 0.009 0.000 0.202 271 E C 2.280 178.963 176.600 0.139 0.000 1.018 271 E CA 2.812 59.284 56.400 0.119 0.000 0.834 271 E CB -0.355 29.422 29.700 0.128 0.000 0.770 271 E HN 0.380 nan 8.360 nan 0.000 0.459 272 V N -0.482 119.546 119.914 0.190 0.000 2.453 272 V HA -0.220 3.905 4.120 0.009 0.000 0.252 272 V C 2.300 178.566 176.094 0.287 0.000 1.068 272 V CA 2.517 64.950 62.300 0.222 0.000 1.070 272 V CB -1.421 30.514 31.823 0.186 0.000 0.664 272 V HN 0.138 nan 8.190 nan 0.000 0.461 273 T N -0.227 114.476 114.554 0.248 0.000 2.915 273 T HA -0.027 4.328 4.350 0.009 0.000 0.269 273 T C 1.867 176.656 174.700 0.149 0.000 1.071 273 T CA 1.634 63.881 62.100 0.244 0.000 1.132 273 T CB 0.053 69.011 68.868 0.151 0.000 0.878 273 T HN 0.392 nan 8.240 nan 0.000 0.479 274 V N 1.208 121.196 119.914 0.123 0.000 2.426 274 V HA -0.009 4.116 4.120 0.009 0.000 0.242 274 V C 2.402 178.564 176.094 0.113 0.000 1.036 274 V CA 1.060 63.424 62.300 0.107 0.000 1.044 274 V CB -0.343 31.518 31.823 0.063 0.000 0.688 274 V HN 0.425 nan 8.190 nan 0.000 0.462 275 Q N -0.778 119.083 119.800 0.102 0.000 2.615 275 Q HA -0.265 4.080 4.340 0.009 0.000 0.220 275 Q C 1.619 177.690 176.000 0.118 0.000 0.981 275 Q CA 1.588 57.440 55.803 0.082 0.000 0.939 275 Q CB -0.058 28.728 28.738 0.080 0.000 0.982 275 Q HN 0.854 nan 8.270 nan 0.000 0.550 276 H N -1.633 117.437 119.070 -0.001 0.000 2.426 276 H HA 0.006 4.565 4.556 0.006 0.000 0.286 276 H C 1.000 176.290 175.328 -0.064 0.000 0.990 276 H CA 0.490 56.485 56.048 -0.088 0.000 1.237 276 H CB -0.323 29.247 29.762 -0.320 0.000 1.466 276 H HN 0.269 nan 8.280 nan 0.000 0.525 277 Y N 0.702 120.938 120.300 -0.107 0.000 2.569 277 Y HA -0.083 4.473 4.550 0.009 0.000 0.293 277 Y C 1.346 177.169 175.900 -0.129 0.000 1.144 277 Y CA 1.004 59.022 58.100 -0.136 0.000 1.321 277 Y CB 0.135 38.561 38.460 -0.058 0.000 0.982 277 Y HN 0.235 nan 8.280 nan 0.000 0.558 278 L N -0.661 120.512 121.223 -0.084 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 -0.161 0.000 1.068 278 L CA 0.676 55.447 54.840 -0.115 0.000 0.811 278 L CB -0.526 41.510 42.059 -0.038 0.000 0.989 278 L HN 0.014 nan 8.230 nan 0.000 0.467 279 K N 1.200 121.506 120.400 -0.157 0.000 2.097 279 K HA -0.142 4.184 4.320 0.009 0.000 0.206 279 K C 1.838 178.312 176.600 -0.209 0.000 1.049 279 K CA 1.855 58.052 56.287 -0.150 0.000 0.933 279 K CB 0.114 32.552 32.500 -0.104 0.000 0.717 279 K HN 0.299 nan 8.250 nan 0.000 0.442 280 V N -1.504 118.212 119.914 -0.330 0.000 3.306 280 V HA 0.081 4.206 4.120 0.009 0.000 0.264 280 V C 0.934 176.851 176.094 -0.296 0.000 1.149 280 V CA 0.798 62.904 62.300 -0.324 0.000 1.143 280 V CB 0.002 31.564 31.823 -0.435 0.000 0.767 280 V HN 0.119 nan 8.190 nan 0.000 0.476 281 E N 1.256 121.260 120.200 -0.327 0.000 2.303 281 E HA 0.230 4.585 4.350 0.009 0.000 0.211 281 E C 0.716 177.206 176.600 -0.184 0.000 1.223 281 E CA 0.158 56.379 56.400 -0.298 0.000 1.344 281 E CB -0.148 29.326 29.700 -0.377 0.000 1.299 281 E HN 0.673 nan 8.360 nan 0.000 0.441 282 S N 0.903 116.512 115.700 -0.152 0.000 3.311 282 S HA -0.255 4.221 4.470 0.009 0.000 0.373 282 S C 0.740 175.285 174.600 -0.091 0.000 0.945 282 S CA 0.938 59.074 58.200 -0.106 0.000 1.238 282 S CB -0.847 62.301 63.200 -0.087 0.000 0.893 282 S HN 0.512 nan 8.310 nan 0.000 0.478 283 Q N -0.946 118.795 119.800 -0.098 0.000 2.144 283 Q HA 0.189 4.534 4.340 0.009 0.000 0.305 283 Q C -2.223 173.736 176.000 -0.068 0.000 0.876 283 Q CA -1.344 54.413 55.803 -0.077 0.000 1.130 283 Q CB 0.590 29.281 28.738 -0.078 0.000 1.267 283 Q HN 0.241 nan 8.270 nan 0.000 0.433 284 P HA -0.086 nan 4.420 nan 0.000 0.234 284 P C 0.722 177.993 177.300 -0.049 0.000 1.162 284 P CA 0.984 64.050 63.100 -0.056 0.000 0.759 284 P CB 0.174 31.844 31.700 -0.050 0.000 0.813 285 A N 0.017 122.808 122.820 -0.047 0.000 1.855 285 A HA -0.186 4.139 4.320 0.009 0.000 0.215 285 A C 2.407 179.963 177.584 -0.046 0.000 1.191 285 A CA 1.651 53.662 52.037 -0.043 0.000 0.613 285 A CB -0.889 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 -0.449 120.024 120.500 -0.046 0.000 2.075 286 R HA 0.110 4.456 4.340 0.009 0.000 0.226 286 R C 2.268 178.538 176.300 -0.050 0.000 1.114 286 R CA 1.465 57.538 56.100 -0.045 0.000 0.972 286 R CB -0.602 29.677 30.300 -0.036 0.000 0.869 286 R HN 0.423 nan 8.270 nan 0.000 0.437 287 A N 0.456 123.247 122.820 -0.049 0.000 1.851 287 A HA -0.119 4.206 4.320 0.009 0.000 0.216 287 A C 2.167 179.716 177.584 -0.060 0.000 1.195 287 A CA 1.885 53.895 52.037 -0.045 0.000 0.622 287 A CB -1.161 17.814 19.000 -0.042 0.000 0.831 287 A HN 0.436 nan 8.150 nan 0.000 0.444 288 A N -1.083 121.699 122.820 -0.063 0.000 2.252 288 A HA 0.222 4.547 4.320 0.009 0.000 0.207 288 A C 2.070 179.591 177.584 -0.104 0.000 1.194 288 A CA 1.406 53.394 52.037 -0.082 0.000 0.809 288 A CB -0.572 18.389 19.000 -0.066 0.000 0.814 288 A HN 0.514 nan 8.150 nan 0.000 0.482 289 S N -0.580 115.064 115.700 -0.093 0.000 2.404 289 S HA 0.031 4.506 4.470 0.009 0.000 0.223 289 S C 1.839 176.360 174.600 -0.131 0.000 1.040 289 S CA 0.718 58.857 58.200 -0.101 0.000 0.957 289 S CB -0.331 62.824 63.200 -0.075 0.000 0.826 289 S HN 0.525 nan 8.310 nan 0.000 0.491 290 I N 1.426 121.923 120.570 -0.122 0.000 2.127 290 I HA -0.194 3.982 4.170 0.009 0.000 0.241 290 I C 2.399 178.365 176.117 -0.251 0.000 1.075 290 I CA 1.651 62.861 61.300 -0.151 0.000 1.334 290 I CB -0.633 37.305 38.000 -0.104 0.000 1.040 290 I HN 0.349 nan 8.210 nan 0.000 0.405 291 T N 0.222 114.633 114.554 -0.237 0.000 2.759 291 T HA -0.189 4.167 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 0.940 62.842 62.100 -0.330 0.000 1.140 291 T CB -0.244 68.512 68.868 -0.187 0.000 0.864 291 T HN 0.172 nan 8.240 nan 0.000 0.455 292 R N 1.020 121.321 120.500 -0.331 0.000 2.096 292 R HA 0.097 4.442 4.340 0.009 0.000 0.235 292 R C 2.603 178.698 176.300 -0.342 0.000 1.127 292 R CA 1.430 57.330 56.100 -0.334 0.000 0.968 292 R CB -0.918 29.252 30.300 -0.217 0.000 0.861 292 R HN 0.468 nan 8.270 nan 0.000 0.440 293 A N -0.093 122.542 122.820 -0.308 0.000 1.873 293 A HA -0.097 4.229 4.320 0.009 0.000 0.215 293 A C 2.352 179.710 177.584 -0.376 0.000 1.186 293 A CA 1.688 53.565 52.037 -0.266 0.000 0.616 293 A CB -0.600 18.285 19.000 -0.193 0.000 0.823 293 A HN 0.305 nan 8.150 nan 0.000 0.442 294 S N 0.343 115.671 115.700 -0.619 0.000 2.372 294 S HA -0.257 4.219 4.470 0.009 0.000 0.227 294 S C 1.903 175.933 174.600 -0.950 0.000 1.044 294 S CA 1.842 59.392 58.200 -1.083 0.000 1.050 294 S CB -0.511 61.380 63.200 -2.183 0.000 0.901 294 S HN 0.786 nan 8.310 nan 0.000 0.447 295 R N 0.358 120.377 120.500 -0.803 0.000 2.377 295 R HA 0.078 4.423 4.340 0.009 0.000 0.207 295 R C 1.146 177.340 176.300 -0.176 0.000 1.075 295 R CA 0.857 56.676 56.100 -0.469 0.000 1.035 295 R CB -0.257 29.428 30.300 -1.026 0.000 0.857 295 R HN 0.357 nan 8.270 nan 0.000 0.475 296 I N -0.062 120.389 120.570 -0.199 0.000 4.033 296 I HA 0.168 4.343 4.170 0.009 0.000 0.296 296 I C 2.234 178.328 176.117 -0.039 0.000 1.210 296 I CA 0.646 61.898 61.300 -0.081 0.000 1.341 296 I CB -0.718 37.239 38.000 -0.071 0.000 1.369 296 I HN 0.182 nan 8.210 nan 0.000 0.453 297 A N 1.461 124.256 122.820 -0.042 0.000 1.841 297 A HA -0.206 4.119 4.320 0.009 0.000 0.216 297 A C 2.252 179.940 177.584 0.174 0.000 1.199 297 A CA 1.585 53.660 52.037 0.062 0.000 0.621 297 A CB -1.258 17.790 19.000 0.079 0.000 0.835 297 A HN 0.265 nan 8.150 nan 0.000 0.445 298 F N 0.350 120.218 119.950 -0.137 0.000 2.032 298 F HA -0.219 4.314 4.527 0.010 0.000 0.297 298 F C -0.074 175.706 175.800 -0.034 0.000 1.125 298 F CA 2.201 60.169 58.000 -0.054 0.000 1.202 298 F CB -1.422 37.466 39.000 -0.188 0.000 0.958 298 F HN 0.207 nan 8.300 nan 0.000 0.491 299 P HA -0.150 nan 4.420 nan 0.000 0.215 299 P C 1.759 179.185 177.300 0.211 0.000 1.153 299 P CA 1.452 64.557 63.100 0.009 0.000 0.853 299 P CB -0.090 31.559 31.700 -0.085 0.000 0.788 300 V N -0.226 119.774 119.914 0.144 0.000 2.223 300 V HA -0.204 3.921 4.120 0.009 0.000 0.244 300 V C 2.472 178.687 176.094 0.201 0.000 1.045 300 V CA 1.981 64.366 62.300 0.141 0.000 1.000 300 V CB -1.405 30.469 31.823 0.085 0.000 0.635 300 V HN -0.073 nan 8.190 nan 0.000 0.445 301 V N -0.418 119.633 119.914 0.228 0.000 2.568 301 V HA -0.280 3.845 4.120 0.009 0.000 0.253 301 V C 2.071 178.432 176.094 0.446 0.000 1.072 301 V CA 2.260 64.715 62.300 0.258 0.000 1.084 301 V CB -0.967 30.957 31.823 0.168 0.000 0.676 301 V HN 0.523 nan 8.190 nan 0.000 0.469 302 F N 1.203 121.396 119.950 0.405 0.000 2.025 302 F HA -0.117 4.416 4.527 0.010 0.000 0.291 302 F C 2.182 178.057 175.800 0.126 0.000 1.150 302 F CA 1.905 60.025 58.000 0.199 0.000 1.166 302 F CB -0.725 38.293 39.000 0.029 0.000 0.995 302 F HN 0.136 nan 8.300 nan 0.000 0.474 303 L N 0.596 121.885 121.223 0.110 0.000 2.051 303 L HA -0.229 4.117 4.340 0.009 0.000 0.214 303 L C 2.132 178.979 176.870 -0.038 0.000 1.076 303 L CA 2.036 56.867 54.840 -0.016 0.000 0.758 303 L CB -1.457 40.677 42.059 0.125 0.000 0.890 303 L HN 0.371 nan 8.230 nan 0.000 0.433 304 L N 0.255 121.505 121.223 0.044 0.000 1.989 304 L HA -0.166 4.179 4.340 0.009 0.000 0.211 304 L C 2.616 179.502 176.870 0.027 0.000 1.071 304 L CA 2.321 57.187 54.840 0.044 0.000 0.749 304 L CB -1.119 40.987 42.059 0.078 0.000 0.890 304 L HN 0.398 nan 8.230 nan 0.000 0.431 305 A N -1.158 121.687 122.820 0.041 0.000 2.019 305 A HA -0.210 4.115 4.320 0.009 0.000 0.219 305 A C 2.040 179.613 177.584 -0.018 0.000 1.164 305 A CA 1.902 53.971 52.037 0.054 0.000 0.644 305 A CB -0.785 18.310 19.000 0.158 0.000 0.805 305 A HN 0.593 nan 8.150 nan 0.000 0.449 306 N N -0.124 118.477 118.700 -0.165 0.000 2.216 306 N HA -0.009 4.736 4.740 0.009 0.000 0.183 306 N C 1.454 176.964 175.510 0.000 0.000 1.017 306 N CA 1.213 54.172 53.050 -0.152 0.000 0.861 306 N CB -0.355 37.933 38.487 -0.331 0.000 0.986 306 N HN 0.533 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 -0.240 3.935 4.170 0.009 0.000 0.245 307 I C 1.528 177.724 176.117 0.131 0.000 1.097 307 I CA 0.691 62.024 61.300 0.054 0.000 1.363 307 I CB -0.240 37.773 38.000 0.022 0.000 1.051 307 I HN 0.118 nan 8.210 nan 0.000 0.413 308 I N 0.008 120.646 120.570 0.114 0.000 2.142 308 I HA -0.268 3.908 4.170 0.009 0.000 0.240 308 I C 2.534 178.826 176.117 0.292 0.000 1.078 308 I CA 1.654 63.058 61.300 0.174 0.000 1.343 308 I CB -1.306 36.772 38.000 0.130 0.000 1.046 308 I HN 0.232 nan 8.210 nan 0.000 0.405 309 L N 1.229 122.603 121.223 0.251 0.000 2.005 309 L HA -0.081 4.264 4.340 0.009 0.000 0.207 309 L C 2.676 179.845 176.870 0.500 0.000 1.072 309 L CA 2.151 57.199 54.840 0.347 0.000 0.744 309 L CB -0.970 41.221 42.059 0.220 0.000 0.895 309 L HN 0.217 nan 8.230 nan 0.000 0.433 310 A N -0.955 122.104 122.820 0.397 0.000 1.892 310 A HA -0.326 3.999 4.320 0.009 0.000 0.218 310 A C 2.323 180.146 177.584 0.398 0.000 1.188 310 A CA 2.146 54.415 52.037 0.386 0.000 0.631 310 A CB -1.296 17.767 19.000 0.104 0.000 0.822 310 A HN 0.540 nan 8.150 nan 0.000 0.447 311 F N 0.137 120.218 119.950 0.218 0.000 2.126 311 F HA -0.171 4.361 4.527 0.009 0.000 0.299 311 F C 1.804 177.784 175.800 0.300 0.000 1.096 311 F CA 1.769 59.896 58.000 0.213 0.000 1.255 311 F CB -0.336 38.748 39.000 0.140 0.000 0.997 311 F HN 0.191 nan 8.300 nan 0.000 0.479 312 L N -0.451 120.993 121.223 0.369 0.000 2.081 312 L HA -0.239 4.106 4.340 0.009 0.000 0.212 312 L C 1.782 178.731 176.870 0.131 0.000 1.080 312 L CA 1.919 56.889 54.840 0.217 0.000 0.754 312 L CB -1.037 41.227 42.059 0.342 0.000 0.893 312 L HN 0.191 nan 8.230 nan 0.000 0.433 313 F N -2.220 117.854 119.950 0.206 0.000 2.204 313 F HA 0.019 4.552 4.527 0.009 0.000 0.276 313 F C 2.046 177.866 175.800 0.032 0.000 1.085 313 F CA 1.226 59.334 58.000 0.179 0.000 1.160 313 F CB -0.885 38.327 39.000 0.353 0.000 1.091 313 F HN -0.105 nan 8.300 nan 0.000 0.522 314 F N 0.226 120.237 119.950 0.101 0.000 2.128 314 F HA 0.084 4.616 4.527 0.009 0.000 0.295 314 F C 2.616 178.343 175.800 -0.122 0.000 1.100 314 F CA 1.032 59.001 58.000 -0.052 0.000 1.260 314 F CB -1.695 37.221 39.000 -0.141 0.000 1.009 314 F HN 0.005 nan 8.300 nan 0.000 0.476 315 G N -1.308 107.500 108.800 0.014 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 0.249 174.879 174.900 -0.451 0.000 1.126 315 G CA 0.335 45.276 45.100 -0.265 0.000 0.778 315 G HN 0.278 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.652 119.950 -0.497 0.000 2.286 316 F HA 0.000 4.532 4.527 0.009 0.000 0.279 316 F CA 0.000 57.786 58.000 -0.357 0.000 1.383 316 F CB 0.000 38.776 39.000 -0.373 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574