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 2jeb_1_I DATA FIRST_RESID 8 DATA SEQUENCE KIVLQPRSIV VPGELLAEGE FQIPWSPYIL KINSKYYSTV VGLFDVKDTQ DATA SEQUENCE FEVIPLEGSF YYPKINDIVI GLVEDVEIYG WVVDIKAPYK AYLPASNLLG DATA SEQUENCE RSINVGEDLR RYLDVGDYVI ARIENFDXXX DPVLSVKGKD LGRVSNGIVI DATA SEQUENCE DIMPVKVPRV IGKNKSMYET LTSKXXXXXF VANNGRIWAX XXXXXXXXIL DATA SEQUENCE IEAIRKIENE SHIK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.617 176.600 0.028 0.000 0.988 8 K CA 0.000 56.112 56.287 -0.291 0.000 0.838 8 K CB 0.000 32.109 32.500 -0.652 0.000 1.064 9 I N -1.132 119.586 120.570 0.246 0.000 2.647 9 I HA 0.894 5.064 4.170 0.000 0.000 0.295 9 I C -0.723 175.568 176.117 0.290 0.000 1.078 9 I CA -1.262 60.188 61.300 0.250 0.000 1.048 9 I CB 2.470 40.537 38.000 0.112 0.000 1.239 9 I HN 0.191 nan 8.210 nan 0.000 0.421 10 V N 6.197 126.208 119.914 0.162 0.000 2.483 10 V HA 0.281 4.401 4.120 0.000 0.000 0.295 10 V C 0.637 176.705 176.094 -0.043 0.000 1.035 10 V CA -0.366 61.928 62.300 -0.010 0.000 0.896 10 V CB 1.594 33.444 31.823 0.045 0.000 0.986 10 V HN 0.761 nan 8.190 nan 0.000 0.447 11 L N 3.411 124.536 121.223 -0.162 0.000 2.477 11 L HA 0.233 4.573 4.340 0.000 0.000 0.220 11 L C 0.768 177.569 176.870 -0.115 0.000 1.106 11 L CA 1.218 55.974 54.840 -0.141 0.000 0.851 11 L CB -0.014 41.923 42.059 -0.203 0.000 0.994 11 L HN 0.704 nan 8.230 nan 0.000 0.462 12 Q N -1.014 118.725 119.800 -0.102 0.000 2.389 12 Q HA 0.397 4.737 4.340 0.000 0.000 0.277 12 Q C -2.248 173.851 176.000 0.166 0.000 1.082 12 Q CA -1.904 53.892 55.803 -0.013 0.000 0.810 12 Q CB 1.933 30.587 28.738 -0.139 0.000 1.374 12 Q HN -0.198 nan 8.270 nan 0.000 0.422 13 P HA 0.025 nan 4.420 nan 0.000 0.339 13 P C -0.391 176.987 177.300 0.130 0.000 1.376 13 P CA -0.246 62.914 63.100 0.099 0.000 0.797 13 P CB 0.456 32.184 31.700 0.047 0.000 1.872 14 R N -0.018 120.511 120.500 0.048 0.000 4.739 14 R HA 0.154 4.494 4.340 0.000 0.000 0.203 14 R C -0.349 175.995 176.300 0.073 0.000 2.125 14 R CA 0.003 56.117 56.100 0.024 0.000 1.743 14 R CB -1.136 29.157 30.300 -0.011 0.000 1.271 14 R HN 0.263 nan 8.270 nan 0.000 0.746 15 S N 0.963 116.749 115.700 0.144 0.000 2.586 15 S HA 0.257 4.727 4.470 0.000 0.000 0.274 15 S C 0.250 174.899 174.600 0.081 0.000 1.281 15 S CA -0.737 57.520 58.200 0.094 0.000 1.035 15 S CB 1.127 64.367 63.200 0.067 0.000 0.962 15 S HN 0.200 nan 8.310 nan 0.000 0.512 16 I N 2.737 123.329 120.570 0.037 0.000 2.533 16 I HA 0.202 4.372 4.170 0.000 0.000 0.284 16 I C 0.265 176.379 176.117 -0.006 0.000 1.109 16 I CA 0.341 61.646 61.300 0.008 0.000 1.412 16 I CB 0.089 38.077 38.000 -0.021 0.000 1.396 16 I HN 0.303 nan 8.210 nan 0.000 0.543 17 V N 7.533 127.442 119.914 -0.009 0.000 3.074 17 V HA 0.677 4.797 4.120 0.000 0.000 0.314 17 V C -0.465 175.617 176.094 -0.020 0.000 1.117 17 V CA -0.530 61.758 62.300 -0.021 0.000 1.014 17 V CB 3.259 35.073 31.823 -0.016 0.000 1.057 17 V HN 0.494 nan 8.190 nan 0.000 0.438 18 V N 3.784 123.688 119.914 -0.016 0.000 3.114 18 V HA 0.530 4.650 4.120 0.000 0.000 0.308 18 V C -2.594 173.508 176.094 0.012 0.000 1.168 18 V CA -2.151 60.146 62.300 -0.006 0.000 1.015 18 V CB 3.029 34.845 31.823 -0.012 0.000 1.050 18 V HN 0.808 nan 8.190 nan 0.000 0.433 19 P HA 0.241 nan 4.420 nan 0.000 0.265 19 P C 0.697 178.010 177.300 0.020 0.000 1.193 19 P CA 1.580 64.697 63.100 0.029 0.000 0.765 19 P CB 0.501 32.215 31.700 0.024 0.000 0.823 20 G N 1.603 110.421 108.800 0.030 0.000 2.179 20 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 20 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 20 G C 0.135 175.117 174.900 0.136 0.000 0.977 20 G CA 0.035 45.141 45.100 0.010 0.000 0.641 20 G HN 0.629 nan 8.290 nan 0.000 0.533 21 E N 0.447 120.716 120.200 0.115 0.000 2.259 21 E HA 0.494 4.844 4.350 0.000 0.000 0.281 21 E C 0.731 177.360 176.600 0.049 0.000 1.037 21 E CA -0.815 55.624 56.400 0.064 0.000 0.854 21 E CB 0.316 30.002 29.700 -0.023 0.000 1.051 21 E HN 0.245 nan 8.360 nan 0.000 0.409 22 L N 6.862 128.084 121.223 -0.002 0.000 2.477 22 L HA 0.021 4.361 4.340 0.000 0.000 0.272 22 L C 0.439 177.090 176.870 -0.365 0.000 1.157 22 L CA 0.230 54.920 54.840 -0.249 0.000 0.889 22 L CB 0.405 42.337 42.059 -0.212 0.000 1.158 22 L HN 0.892 nan 8.230 nan 0.000 0.473 23 L N 5.205 126.128 121.223 -0.499 0.000 2.316 23 L HA 0.375 4.716 4.340 0.000 0.000 0.207 23 L C 0.538 176.949 176.870 -0.765 0.000 1.070 23 L CA 0.221 54.554 54.840 -0.846 0.000 0.820 23 L CB -0.063 41.373 42.059 -1.038 0.000 0.992 23 L HN 0.712 nan 8.230 nan 0.000 0.466 24 A N -0.066 122.454 122.820 -0.499 0.000 2.599 24 A HA 0.621 4.942 4.320 0.000 0.000 0.294 24 A C -1.475 176.152 177.584 0.072 0.000 1.055 24 A CA -0.596 51.263 52.037 -0.296 0.000 0.683 24 A CB 1.184 19.733 19.000 -0.752 0.000 1.278 24 A HN 0.074 nan 8.150 nan 0.000 0.412 25 E N 0.204 120.541 120.200 0.229 0.000 2.266 25 E HA 0.676 5.026 4.350 0.000 0.000 0.268 25 E C -0.000 176.832 176.600 0.388 0.000 0.879 25 E CA -0.335 56.221 56.400 0.262 0.000 0.762 25 E CB 2.361 32.121 29.700 0.100 0.000 1.199 25 E HN 2.062 nan 8.360 nan 0.000 0.422 26 G N 1.706 110.699 108.800 0.322 0.000 2.497 26 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 26 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 26 G C -1.181 173.876 174.900 0.262 0.000 1.288 26 G CA -1.015 44.181 45.100 0.159 0.000 0.899 26 G HN 0.382 nan 8.290 nan 0.000 0.608 27 E N 0.467 120.699 120.200 0.052 0.000 1.941 27 E HA 0.468 4.819 4.350 0.000 0.000 0.275 27 E C -0.300 176.290 176.600 -0.017 0.000 1.113 27 E CA 0.011 56.493 56.400 0.137 0.000 0.878 27 E CB 0.254 29.994 29.700 0.067 0.000 1.070 27 E HN 0.281 nan 8.360 nan 0.000 0.399 28 F N 0.795 120.857 119.950 0.186 0.000 2.377 28 F HA 0.199 4.727 4.527 0.000 0.000 0.328 28 F C 1.242 177.055 175.800 0.020 0.000 1.094 28 F CA -0.760 57.240 58.000 -0.001 0.000 1.093 28 F CB 0.884 39.734 39.000 -0.250 0.000 1.214 28 F HN 0.136 nan 8.300 nan 0.000 0.518 29 Q N 2.372 122.251 119.800 0.131 0.000 3.135 29 Q HA 0.289 4.629 4.340 0.000 0.000 0.344 29 Q C -0.739 175.277 176.000 0.026 0.000 1.321 29 Q CA -0.050 55.804 55.803 0.086 0.000 1.050 29 Q CB -0.115 28.654 28.738 0.052 0.000 1.498 29 Q HN 0.317 nan 8.270 nan 0.000 0.503 30 I N 2.453 123.023 120.570 -0.000 0.000 2.416 30 I HA 0.204 4.374 4.170 0.000 0.000 0.288 30 I C -1.797 174.329 176.117 0.015 0.000 1.051 30 I CA -2.194 59.035 61.300 -0.118 0.000 1.375 30 I CB 0.448 38.268 38.000 -0.299 0.000 1.407 30 I HN 0.221 nan 8.210 nan 0.000 0.516 31 P HA -0.051 nan 4.420 nan 0.000 0.268 31 P C -0.414 176.956 177.300 0.117 0.000 1.205 31 P CA -0.320 62.829 63.100 0.082 0.000 0.771 31 P CB 0.319 32.055 31.700 0.061 0.000 0.858 32 W N 3.494 124.809 121.300 0.025 0.000 2.484 32 W HA 0.123 4.784 4.660 0.000 0.000 0.337 32 W C -0.060 176.460 176.519 0.002 0.000 1.214 32 W CA 1.007 58.367 57.345 0.025 0.000 1.296 32 W CB 0.258 29.724 29.460 0.009 0.000 1.174 32 W HN 0.262 nan 8.180 nan 0.000 0.564 33 S N 7.128 122.241 115.700 -0.978 0.000 2.536 33 S HA 0.452 4.922 4.470 0.000 0.000 0.287 33 S C -1.354 172.308 174.600 -1.564 0.000 1.101 33 S CA -1.514 56.041 58.200 -1.075 0.000 0.950 33 S CB 1.889 64.844 63.200 -0.407 0.000 1.056 33 S HN 0.468 nan 8.310 nan 0.000 0.481 34 P HA 0.012 nan 4.420 nan 0.000 0.229 34 P C 0.267 177.236 177.300 -0.551 0.000 1.160 34 P CA 0.783 63.301 63.100 -0.970 0.000 0.777 34 P CB -0.095 31.108 31.700 -0.830 0.000 0.814 35 Y N -0.259 119.897 120.300 -0.240 0.000 2.466 35 Y HA 0.296 4.846 4.550 0.000 0.000 0.272 35 Y C 1.405 177.287 175.900 -0.031 0.000 1.169 35 Y CA -0.406 57.640 58.100 -0.090 0.000 1.285 35 Y CB -0.171 38.252 38.460 -0.062 0.000 1.078 35 Y HN -0.120 nan 8.280 nan 0.000 0.523 36 I N 0.852 121.439 120.570 0.028 0.000 2.499 36 I HA 0.241 4.412 4.170 0.000 0.000 0.288 36 I C -1.495 174.677 176.117 0.092 0.000 1.048 36 I CA -1.128 60.248 61.300 0.128 0.000 1.062 36 I CB 2.481 40.614 38.000 0.222 0.000 1.238 36 I HN -0.260 nan 8.210 nan 0.000 0.426 37 L N 7.211 128.537 121.223 0.171 0.000 2.287 37 L HA 0.448 4.788 4.340 0.000 0.000 0.287 37 L C -0.258 176.727 176.870 0.192 0.000 1.022 37 L CA -0.217 54.721 54.840 0.162 0.000 0.814 37 L CB 1.133 43.271 42.059 0.131 0.000 1.217 37 L HN 0.515 nan 8.230 nan 0.000 0.420 38 K N 6.319 126.766 120.400 0.078 0.000 2.211 38 K HA 0.560 4.880 4.320 0.000 0.000 0.275 38 K C -1.360 175.215 176.600 -0.042 0.000 1.024 38 K CA -0.377 55.813 56.287 -0.162 0.000 0.887 38 K CB 0.579 32.918 32.500 -0.269 0.000 1.084 38 K HN 0.727 nan 8.250 nan 0.000 0.463 39 I N 4.445 125.012 120.570 -0.005 0.000 2.448 39 I HA 0.142 4.312 4.170 0.000 0.000 0.281 39 I C -0.439 175.687 176.117 0.015 0.000 1.027 39 I CA -0.959 60.375 61.300 0.057 0.000 1.111 39 I CB 1.505 39.602 38.000 0.162 0.000 1.236 39 I HN 0.767 nan 8.210 nan 0.000 0.452 40 N N 4.297 122.992 118.700 -0.009 0.000 2.716 40 N HA -0.260 4.481 4.740 0.000 0.000 0.250 40 N C 0.737 176.244 175.510 -0.005 0.000 1.033 40 N CA 1.512 54.563 53.050 0.002 0.000 0.727 40 N CB -0.678 37.823 38.487 0.024 0.000 0.950 40 N HN 1.073 nan 8.380 nan 0.000 0.541 41 S N -3.781 111.885 115.700 -0.057 0.000 2.827 41 S HA -0.237 4.234 4.470 0.000 0.000 0.269 41 S C -0.101 174.511 174.600 0.020 0.000 1.323 41 S CA 1.374 59.576 58.200 0.004 0.000 1.176 41 S CB -1.428 61.817 63.200 0.074 0.000 1.436 41 S HN 0.556 nan 8.310 nan 0.000 0.673 42 K N 0.496 120.836 120.400 -0.100 0.000 2.164 42 K HA 0.661 4.982 4.320 0.000 0.000 0.258 42 K C -1.192 175.189 176.600 -0.365 0.000 0.951 42 K CA -0.622 55.560 56.287 -0.176 0.000 0.844 42 K CB 0.881 33.229 32.500 -0.253 0.000 1.099 42 K HN 0.282 nan 8.250 nan 0.000 0.435 43 Y N 1.586 121.712 120.300 -0.290 0.000 2.341 43 Y HA 0.336 4.887 4.550 0.000 0.000 0.338 43 Y C -0.840 174.823 175.900 -0.396 0.000 0.965 43 Y CA -0.712 57.299 58.100 -0.149 0.000 1.108 43 Y CB 1.103 39.607 38.460 0.074 0.000 1.180 43 Y HN 0.409 nan 8.280 nan 0.000 0.458 44 Y N -0.076 120.280 120.300 0.093 0.000 2.485 44 Y HA 0.453 5.004 4.550 0.000 0.000 0.345 44 Y C 0.345 176.266 175.900 0.035 0.000 0.998 44 Y CA -1.399 56.708 58.100 0.012 0.000 1.059 44 Y CB 1.897 40.356 38.460 -0.003 0.000 1.234 44 Y HN 0.486 nan 8.280 nan 0.000 0.461 45 S N 0.378 116.162 115.700 0.140 0.000 2.562 45 S HA 0.075 4.545 4.470 0.000 0.000 0.281 45 S C 1.043 175.717 174.600 0.124 0.000 1.333 45 S CA 0.236 58.506 58.200 0.117 0.000 1.052 45 S CB 0.244 63.476 63.200 0.054 0.000 0.884 45 S HN 0.876 nan 8.310 nan 0.000 0.506 46 T N 1.273 115.903 114.554 0.127 0.000 3.086 46 T HA 0.331 4.681 4.350 0.000 0.000 0.250 46 T C 0.396 175.161 174.700 0.109 0.000 1.074 46 T CA 0.322 62.485 62.100 0.105 0.000 0.988 46 T CB -0.561 68.365 68.868 0.097 0.000 0.988 46 T HN 0.710 nan 8.240 nan 0.000 0.530 47 V N -2.457 117.521 119.914 0.108 0.000 3.181 47 V HA 0.750 4.870 4.120 0.000 0.000 0.308 47 V C -0.294 175.815 176.094 0.026 0.000 1.214 47 V CA -1.496 60.854 62.300 0.082 0.000 1.053 47 V CB 1.729 33.618 31.823 0.109 0.000 1.069 47 V HN -0.077 nan 8.190 nan 0.000 0.441 48 V N 2.157 122.072 119.914 0.002 0.000 2.446 48 V HA 0.681 4.801 4.120 0.000 0.000 0.276 48 V C 0.987 177.043 176.094 -0.063 0.000 1.030 48 V CA 1.588 63.870 62.300 -0.029 0.000 1.033 48 V CB -0.120 31.682 31.823 -0.035 0.000 0.993 48 V HN 1.437 nan 8.190 nan 0.000 0.477 49 G N 4.100 112.865 108.800 -0.059 0.000 2.606 49 G HA2 0.576 4.537 3.960 0.000 0.000 0.300 49 G HA3 0.576 4.537 3.960 0.000 0.000 0.300 49 G C -2.045 172.834 174.900 -0.034 0.000 1.360 49 G CA -0.824 44.229 45.100 -0.077 0.000 0.783 49 G HN 0.514 nan 8.290 nan 0.000 0.484 50 L N 0.592 121.800 121.223 -0.024 0.000 2.305 50 L HA 0.726 5.066 4.340 0.000 0.000 0.284 50 L C -0.963 175.954 176.870 0.078 0.000 1.013 50 L CA -0.993 53.860 54.840 0.022 0.000 0.819 50 L CB 1.159 43.219 42.059 0.001 0.000 1.227 50 L HN 0.434 nan 8.230 nan 0.000 0.417 51 F N 3.975 123.893 119.950 -0.053 0.000 2.467 51 F HA 0.527 5.054 4.527 0.000 0.000 0.362 51 F C 0.252 176.028 175.800 -0.041 0.000 1.090 51 F CA 0.106 58.072 58.000 -0.056 0.000 1.202 51 F CB 0.224 39.170 39.000 -0.091 0.000 1.113 51 F HN 0.654 nan 8.300 nan 0.000 0.541 52 D N 4.814 124.857 120.400 -0.595 0.000 2.646 52 D HA 0.635 5.276 4.640 0.000 0.000 0.245 52 D C -1.500 174.398 176.300 -0.671 0.000 1.099 52 D CA -0.681 53.014 54.000 -0.509 0.000 0.849 52 D CB 1.994 42.658 40.800 -0.226 0.000 1.448 52 D HN 0.507 nan 8.370 nan 0.000 0.489 53 V N 0.591 120.207 119.914 -0.497 0.000 2.370 53 V HA 0.802 4.922 4.120 0.000 0.000 0.279 53 V C 0.591 176.592 176.094 -0.154 0.000 1.029 53 V CA -0.785 61.334 62.300 -0.301 0.000 0.870 53 V CB 0.749 32.442 31.823 -0.215 0.000 0.984 53 V HN 0.967 nan 8.190 nan 0.000 0.451 54 K N 2.911 123.248 120.400 -0.106 0.000 2.483 54 K HA 0.550 4.870 4.320 0.000 0.000 0.256 54 K C 0.180 176.752 176.600 -0.047 0.000 0.961 54 K CA -0.360 55.882 56.287 -0.074 0.000 0.873 54 K CB 0.273 32.727 32.500 -0.077 0.000 1.107 54 K HN 0.874 nan 8.250 nan 0.000 0.432 55 D N 0.504 120.887 120.400 -0.028 0.000 3.608 55 D HA -0.279 4.361 4.640 0.000 0.000 0.152 55 D C 1.427 177.737 176.300 0.017 0.000 0.971 55 D CA 3.135 57.131 54.000 -0.007 0.000 1.072 55 D CB -1.085 39.710 40.800 -0.009 0.000 0.507 55 D HN 0.854 nan 8.370 nan 0.000 0.520 56 T N -1.653 112.922 114.554 0.034 0.000 3.014 56 T HA 0.038 4.388 4.350 0.000 0.000 0.263 56 T C 1.260 176.035 174.700 0.124 0.000 1.078 56 T CA 0.898 63.056 62.100 0.095 0.000 1.135 56 T CB 0.201 69.126 68.868 0.094 0.000 0.895 56 T HN 0.334 nan 8.240 nan 0.000 0.480 57 Q N 0.713 120.509 119.800 -0.006 0.000 2.272 57 Q HA 0.589 4.929 4.340 0.000 0.000 0.192 57 Q C -0.637 175.252 176.000 -0.185 0.000 1.059 57 Q CA -0.807 54.874 55.803 -0.203 0.000 1.084 57 Q CB 0.488 29.082 28.738 -0.239 0.000 1.139 57 Q HN 0.602 nan 8.270 nan 0.000 0.593 58 F N -2.166 117.648 119.950 -0.227 0.000 2.711 58 F HA 0.628 5.155 4.527 0.000 0.000 0.313 58 F C -1.120 174.566 175.800 -0.190 0.000 1.141 58 F CA -1.171 56.655 58.000 -0.290 0.000 0.941 58 F CB 1.216 40.009 39.000 -0.345 0.000 1.349 58 F HN 0.606 nan 8.300 nan 0.000 0.464 59 E N -0.242 120.014 120.200 0.093 0.000 2.449 59 E HA 0.749 5.099 4.350 0.000 0.000 0.278 59 E C -2.233 174.475 176.600 0.179 0.000 0.992 59 E CA -1.269 55.202 56.400 0.118 0.000 0.807 59 E CB 2.601 32.307 29.700 0.011 0.000 1.350 59 E HN 0.523 nan 8.360 nan 0.000 0.462 60 V N 1.798 121.823 119.914 0.186 0.000 2.409 60 V HA 0.351 4.471 4.120 0.000 0.000 0.291 60 V C -0.367 175.695 176.094 -0.054 0.000 1.020 60 V CA -0.641 61.734 62.300 0.126 0.000 0.848 60 V CB 1.198 33.120 31.823 0.165 0.000 0.990 60 V HN 0.558 nan 8.190 nan 0.000 0.430 61 I N 8.234 128.742 120.570 -0.103 0.000 2.301 61 I HA 0.287 4.457 4.170 0.000 0.000 0.292 61 I C -2.028 173.913 176.117 -0.294 0.000 1.046 61 I CA -1.763 59.419 61.300 -0.197 0.000 1.282 61 I CB 1.427 39.362 38.000 -0.109 0.000 1.409 61 I HN 0.399 nan 8.210 nan 0.000 0.484 62 P HA 0.074 nan 4.420 nan 0.000 0.271 62 P C 0.189 177.333 177.300 -0.260 0.000 1.220 62 P CA -0.030 62.776 63.100 -0.491 0.000 0.768 62 P CB 1.217 32.444 31.700 -0.789 0.000 0.848 63 L N 1.088 122.207 121.223 -0.173 0.000 2.607 63 L HA 0.244 4.584 4.340 0.000 0.000 0.228 63 L C 0.875 177.683 176.870 -0.103 0.000 1.123 63 L CA 0.644 55.412 54.840 -0.120 0.000 0.890 63 L CB -0.097 41.891 42.059 -0.119 0.000 1.103 63 L HN 0.376 nan 8.230 nan 0.000 0.468 64 E N -0.128 120.004 120.200 -0.112 0.000 2.331 64 E HA 0.684 5.034 4.350 0.000 0.000 0.275 64 E C -0.709 175.833 176.600 -0.096 0.000 0.895 64 E CA -0.337 56.019 56.400 -0.074 0.000 0.753 64 E CB 2.277 31.953 29.700 -0.040 0.000 1.216 64 E HN 0.017 nan 8.360 nan 0.000 0.434 65 G N 1.243 109.990 108.800 -0.088 0.000 2.677 65 G HA2 0.039 3.999 3.960 0.000 0.000 0.321 65 G HA3 0.039 3.999 3.960 0.000 0.000 0.321 65 G C 0.047 174.834 174.900 -0.188 0.000 1.449 65 G CA -0.093 44.880 45.100 -0.212 0.000 1.064 65 G HN 0.348 nan 8.290 nan 0.000 0.627 66 S N 0.758 116.440 115.700 -0.031 0.000 2.503 66 S HA 0.344 4.814 4.470 0.000 0.000 0.217 66 S C 0.942 175.599 174.600 0.095 0.000 0.999 66 S CA 0.652 58.883 58.200 0.051 0.000 0.914 66 S CB -0.246 63.028 63.200 0.122 0.000 0.782 66 S HN 0.885 nan 8.310 nan 0.000 0.520 67 F N 0.874 120.883 119.950 0.099 0.000 2.397 67 F HA 0.660 5.187 4.527 0.000 0.000 0.331 67 F C -0.582 175.331 175.800 0.189 0.000 1.090 67 F CA -1.793 56.282 58.000 0.125 0.000 1.065 67 F CB 0.273 39.331 39.000 0.097 0.000 1.184 67 F HN 0.040 nan 8.300 nan 0.000 0.499 68 Y N 3.395 123.822 120.300 0.212 0.000 2.330 68 Y HA 0.400 4.950 4.550 0.000 0.000 0.336 68 Y C -1.629 174.451 175.900 0.299 0.000 1.036 68 Y CA -1.819 56.370 58.100 0.149 0.000 1.125 68 Y CB 0.732 39.233 38.460 0.069 0.000 1.194 68 Y HN 0.707 nan 8.280 nan 0.000 0.469 69 Y N 8.914 128.919 120.300 -0.491 0.000 2.367 69 Y HA 0.461 5.011 4.550 0.000 0.000 0.342 69 Y C -2.325 172.932 175.900 -1.072 0.000 0.979 69 Y CA -3.037 54.787 58.100 -0.460 0.000 1.161 69 Y CB 0.779 39.217 38.460 -0.036 0.000 1.155 69 Y HN 0.582 nan 8.280 nan 0.000 0.503 70 P HA 0.175 nan 4.420 nan 0.000 0.262 70 P C -1.130 175.657 177.300 -0.854 0.000 1.182 70 P CA 0.427 62.764 63.100 -1.271 0.000 0.761 70 P CB 0.330 30.941 31.700 -1.814 0.000 0.795 71 K N 3.148 123.387 120.400 -0.267 0.000 2.464 71 K HA 0.462 4.782 4.320 0.000 0.000 0.253 71 K C -0.167 176.484 176.600 0.085 0.000 0.933 71 K CA -0.847 55.450 56.287 0.016 0.000 0.801 71 K CB 0.869 33.433 32.500 0.108 0.000 1.271 71 K HN 0.430 nan 8.250 nan 0.000 0.430 72 I N 2.084 122.734 120.570 0.134 0.000 2.752 72 I HA 0.179 4.350 4.170 0.000 0.000 0.287 72 I C 1.610 177.788 176.117 0.102 0.000 1.188 72 I CA 1.875 63.248 61.300 0.123 0.000 1.427 72 I CB 0.420 38.494 38.000 0.123 0.000 1.365 72 I HN 1.159 nan 8.210 nan 0.000 0.585 73 N N 2.982 121.736 118.700 0.090 0.000 2.909 73 N HA -0.183 4.558 4.740 0.000 0.000 0.242 73 N C 0.127 175.687 175.510 0.084 0.000 0.975 73 N CA 1.060 54.156 53.050 0.077 0.000 0.921 73 N CB -2.073 36.455 38.487 0.067 0.000 1.112 73 N HN 0.714 nan 8.380 nan 0.000 0.581 74 D N -0.194 120.268 120.400 0.103 0.000 2.383 74 D HA 0.534 5.174 4.640 0.000 0.000 0.252 74 D C 0.905 177.256 176.300 0.086 0.000 1.166 74 D CA 0.829 54.895 54.000 0.110 0.000 0.879 74 D CB 0.643 41.553 40.800 0.183 0.000 1.164 74 D HN 1.281 nan 8.370 nan 0.000 0.462 75 I N 2.606 123.233 120.570 0.094 0.000 2.436 75 I HA 0.326 4.497 4.170 0.000 0.000 0.289 75 I C 0.264 176.440 176.117 0.098 0.000 1.083 75 I CA -0.206 61.175 61.300 0.135 0.000 1.372 75 I CB 0.742 38.896 38.000 0.257 0.000 1.408 75 I HN 0.207 nan 8.210 nan 0.000 0.516 76 V N 6.636 126.586 119.914 0.061 0.000 2.823 76 V HA 0.728 4.848 4.120 0.000 0.000 0.312 76 V C -0.167 175.950 176.094 0.039 0.000 1.072 76 V CA -0.587 61.686 62.300 -0.044 0.000 0.937 76 V CB 2.029 33.789 31.823 -0.105 0.000 1.013 76 V HN 0.953 nan 8.190 nan 0.000 0.430 77 I N 2.500 123.076 120.570 0.010 0.000 2.382 77 I HA 0.902 5.072 4.170 0.000 0.000 0.285 77 I C 0.015 176.183 176.117 0.084 0.000 1.007 77 I CA -0.246 61.093 61.300 0.066 0.000 1.142 77 I CB 1.376 39.422 38.000 0.075 0.000 1.289 77 I HN 0.616 nan 8.210 nan 0.000 0.453 78 G N 5.739 114.616 108.800 0.128 0.000 2.473 78 G HA2 0.634 4.594 3.960 0.000 0.000 0.321 78 G HA3 0.634 4.594 3.960 0.000 0.000 0.321 78 G C -1.615 173.390 174.900 0.175 0.000 1.200 78 G CA -0.835 44.347 45.100 0.137 0.000 0.963 78 G HN 0.602 nan 8.290 nan 0.000 0.483 79 L N 1.603 122.879 121.223 0.088 0.000 2.282 79 L HA 0.555 4.896 4.340 0.000 0.000 0.288 79 L C 0.019 176.856 176.870 -0.055 0.000 1.033 79 L CA -0.589 54.206 54.840 -0.075 0.000 0.807 79 L CB 1.716 43.671 42.059 -0.174 0.000 1.209 79 L HN 0.259 nan 8.230 nan 0.000 0.423 80 V N 6.352 126.222 119.914 -0.074 0.000 2.479 80 V HA 0.104 4.224 4.120 0.000 0.000 0.281 80 V C 0.951 177.015 176.094 -0.049 0.000 1.031 80 V CA 0.232 62.504 62.300 -0.048 0.000 1.038 80 V CB 0.539 32.334 31.823 -0.048 0.000 0.981 80 V HN 0.922 nan 8.190 nan 0.000 0.478 81 E N 2.303 122.490 120.200 -0.021 0.000 2.152 81 E HA 0.103 4.453 4.350 0.000 0.000 0.195 81 E C -0.055 176.542 176.600 -0.004 0.000 0.934 81 E CA 0.242 56.635 56.400 -0.012 0.000 0.869 81 E CB 0.482 30.188 29.700 0.010 0.000 0.842 81 E HN 0.754 nan 8.360 nan 0.000 0.472 82 D N -0.396 120.008 120.400 0.007 0.000 2.547 82 D HA 0.218 4.858 4.640 0.000 0.000 0.231 82 D C -1.666 174.637 176.300 0.006 0.000 1.099 82 D CA -0.712 53.296 54.000 0.013 0.000 0.901 82 D CB 2.511 43.330 40.800 0.032 0.000 1.478 82 D HN -0.105 nan 8.370 nan 0.000 0.471 83 V N 1.398 121.315 119.914 0.007 0.000 2.304 83 V HA 0.716 4.836 4.120 0.000 0.000 0.278 83 V C 0.032 176.139 176.094 0.021 0.000 1.018 83 V CA 0.184 62.483 62.300 -0.001 0.000 0.814 83 V CB 0.275 32.092 31.823 -0.009 0.000 1.021 83 V HN 0.683 nan 8.190 nan 0.000 0.440 84 E N 3.924 124.150 120.200 0.043 0.000 2.385 84 E HA 0.611 4.961 4.350 0.000 0.000 0.254 84 E C 1.349 177.988 176.600 0.065 0.000 1.228 84 E CA 0.248 56.694 56.400 0.078 0.000 0.956 84 E CB 0.750 30.548 29.700 0.163 0.000 1.116 84 E HN 1.646 nan 8.360 nan 0.000 0.507 85 I N -1.694 118.919 120.570 0.072 0.000 2.315 85 I HA 0.188 4.358 4.170 0.000 0.000 0.248 85 I C 2.290 178.444 176.117 0.062 0.000 1.117 85 I CA 2.809 64.142 61.300 0.054 0.000 1.404 85 I CB -1.579 36.449 38.000 0.046 0.000 1.071 85 I HN 1.129 nan 8.210 nan 0.000 0.419 86 Y N -0.244 120.120 120.300 0.105 0.000 2.500 86 Y HA 0.626 5.176 4.550 0.000 0.000 0.246 86 Y C 1.074 177.053 175.900 0.132 0.000 1.146 86 Y CA 0.454 58.626 58.100 0.120 0.000 1.230 86 Y CB 0.129 38.673 38.460 0.140 0.000 1.214 86 Y HN 1.003 nan 8.280 nan 0.000 0.526 87 G N -2.674 106.168 108.800 0.070 0.000 2.494 87 G HA2 0.482 4.442 3.960 0.000 0.000 0.308 87 G HA3 0.482 4.442 3.960 0.000 0.000 0.308 87 G C -1.347 173.408 174.900 -0.241 0.000 1.263 87 G CA 0.028 44.999 45.100 -0.214 0.000 0.840 87 G HN 1.344 nan 8.290 nan 0.000 0.479 88 W N -0.186 120.845 121.300 -0.447 0.000 2.739 88 W HA 0.688 5.348 4.660 0.000 0.000 0.331 88 W C -0.800 175.592 176.519 -0.211 0.000 1.049 88 W CA -1.045 56.160 57.345 -0.234 0.000 1.234 88 W CB 1.002 30.362 29.460 -0.166 0.000 1.404 88 W HN 0.673 nan 8.180 nan 0.000 0.477 89 V N 3.757 123.652 119.914 -0.032 0.000 2.432 89 V HA 0.572 4.692 4.120 0.000 0.000 0.275 89 V C -0.074 176.038 176.094 0.030 0.000 1.043 89 V CA -0.736 61.601 62.300 0.061 0.000 0.925 89 V CB 0.608 32.495 31.823 0.105 0.000 0.985 89 V HN 0.603 nan 8.190 nan 0.000 0.466 90 V N 3.620 123.565 119.914 0.052 0.000 2.588 90 V HA 0.371 4.491 4.120 0.000 0.000 0.304 90 V C -0.544 175.591 176.094 0.067 0.000 1.042 90 V CA -0.767 61.558 62.300 0.041 0.000 0.877 90 V CB 2.146 33.988 31.823 0.031 0.000 0.996 90 V HN 0.941 nan 8.190 nan 0.000 0.425 91 D N 4.361 124.794 120.400 0.055 0.000 2.316 91 D HA 0.340 4.980 4.640 0.000 0.000 0.245 91 D C 0.534 176.884 176.300 0.083 0.000 1.171 91 D CA -0.283 53.759 54.000 0.070 0.000 0.856 91 D CB 1.004 41.835 40.800 0.051 0.000 1.090 91 D HN 0.605 nan 8.370 nan 0.000 0.476 92 I N 0.230 120.862 120.570 0.104 0.000 3.762 92 I HA 0.358 4.528 4.170 0.000 0.000 0.333 92 I C 0.573 176.770 176.117 0.134 0.000 1.566 92 I CA -0.745 60.610 61.300 0.092 0.000 1.129 92 I CB -0.153 37.902 38.000 0.092 0.000 1.218 92 I HN 0.409 nan 8.210 nan 0.000 0.456 93 K N 0.780 121.263 120.400 0.139 0.000 3.281 93 K HA -0.170 4.150 4.320 0.000 0.000 0.295 93 K C 0.130 176.881 176.600 0.253 0.000 1.233 93 K CA 0.638 57.022 56.287 0.163 0.000 0.866 93 K CB -1.125 31.450 32.500 0.125 0.000 1.265 93 K HN 0.761 nan 8.250 nan 0.000 0.482 94 A N -0.141 122.823 122.820 0.239 0.000 2.288 94 A HA 0.625 4.945 4.320 0.000 0.000 0.328 94 A C -1.902 175.721 177.584 0.065 0.000 1.123 94 A CA -1.167 51.000 52.037 0.217 0.000 0.861 94 A CB 0.538 19.655 19.000 0.196 0.000 1.272 94 A HN 0.010 nan 8.150 nan 0.000 0.490 95 P HA 0.014 nan 4.420 nan 0.000 0.230 95 P C -0.835 176.125 177.300 -0.568 0.000 1.158 95 P CA 1.229 64.080 63.100 -0.416 0.000 0.769 95 P CB -0.133 31.146 31.700 -0.702 0.000 0.807 96 Y N -0.975 119.363 120.300 0.065 0.000 2.409 96 Y HA 0.459 5.010 4.550 0.000 0.000 0.343 96 Y C 0.683 176.633 175.900 0.082 0.000 0.973 96 Y CA -1.564 56.585 58.100 0.081 0.000 1.064 96 Y CB 1.279 39.812 38.460 0.122 0.000 1.207 96 Y HN -0.487 nan 8.280 nan 0.000 0.452 97 K N 2.099 122.632 120.400 0.222 0.000 2.322 97 K HA 0.534 4.854 4.320 0.000 0.000 0.283 97 K C -0.252 176.466 176.600 0.197 0.000 1.042 97 K CA -0.179 56.211 56.287 0.172 0.000 0.958 97 K CB 0.674 33.257 32.500 0.139 0.000 0.984 97 K HN 0.737 nan 8.250 nan 0.000 0.473 98 A N 3.282 126.205 122.820 0.171 0.000 2.322 98 A HA 0.405 4.725 4.320 0.000 0.000 0.269 98 A C -1.183 176.523 177.584 0.204 0.000 1.094 98 A CA -0.291 51.852 52.037 0.176 0.000 0.807 98 A CB 0.212 19.292 19.000 0.133 0.000 1.047 98 A HN 0.689 nan 8.150 nan 0.000 0.487 99 Y N 1.309 121.651 120.300 0.069 0.000 2.391 99 Y HA 0.545 5.096 4.550 0.000 0.000 0.341 99 Y C -1.104 174.824 175.900 0.046 0.000 0.965 99 Y CA -1.063 57.069 58.100 0.053 0.000 1.067 99 Y CB 1.767 40.256 38.460 0.049 0.000 1.199 99 Y HN 0.624 nan 8.280 nan 0.000 0.450 100 L N 9.529 130.481 121.223 -0.452 0.000 2.295 100 L HA 0.652 4.992 4.340 0.000 0.000 0.281 100 L C -2.817 173.719 176.870 -0.558 0.000 1.018 100 L CA -2.652 51.994 54.840 -0.323 0.000 0.841 100 L CB 0.893 42.840 42.059 -0.188 0.000 1.218 100 L HN 0.434 nan 8.230 nan 0.000 0.424 101 P HA 0.115 nan 4.420 nan 0.000 0.265 101 P C 0.210 177.457 177.300 -0.088 0.000 1.193 101 P CA 0.154 63.205 63.100 -0.081 0.000 0.765 101 P CB 0.961 32.743 31.700 0.137 0.000 0.823 102 A N 3.598 126.378 122.820 -0.067 0.000 1.908 102 A HA -0.202 4.118 4.320 0.000 0.000 0.218 102 A C 2.221 179.799 177.584 -0.010 0.000 1.181 102 A CA 2.285 54.298 52.037 -0.040 0.000 0.627 102 A CB -1.688 17.300 19.000 -0.019 0.000 0.818 102 A HN 0.599 nan 8.150 nan 0.000 0.445 103 S N 0.459 116.168 115.700 0.015 0.000 2.400 103 S HA -0.259 4.211 4.470 0.000 0.000 0.232 103 S C 1.905 176.514 174.600 0.015 0.000 1.025 103 S CA 1.454 59.666 58.200 0.020 0.000 0.993 103 S CB -0.818 62.403 63.200 0.035 0.000 0.808 103 S HN 0.717 nan 8.310 nan 0.000 0.478 104 N N 1.417 120.126 118.700 0.015 0.000 2.062 104 N HA -0.105 4.636 4.740 0.000 0.000 0.191 104 N C 1.993 177.502 175.510 -0.002 0.000 1.042 104 N CA 1.553 54.610 53.050 0.011 0.000 0.845 104 N CB -0.429 38.067 38.487 0.014 0.000 1.024 104 N HN 0.406 nan 8.380 nan 0.000 0.424 105 L N 1.019 122.233 121.223 -0.014 0.000 2.012 105 L HA -0.158 4.182 4.340 0.000 0.000 0.210 105 L C 2.157 179.021 176.870 -0.011 0.000 1.073 105 L CA 1.475 56.305 54.840 -0.018 0.000 0.748 105 L CB -0.904 41.137 42.059 -0.031 0.000 0.891 105 L HN 0.210 nan 8.230 nan 0.000 0.431 106 L N 0.456 121.674 121.223 -0.009 0.000 2.109 106 L HA 0.096 4.436 4.340 0.000 0.000 0.207 106 L C 1.756 178.625 176.870 -0.001 0.000 1.086 106 L CA 1.409 56.246 54.840 -0.004 0.000 0.760 106 L CB -1.509 40.549 42.059 -0.002 0.000 0.910 106 L HN 0.546 nan 8.230 nan 0.000 0.437 107 G N 0.454 109.255 108.800 0.002 0.000 2.198 107 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 107 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 107 G C 0.366 175.269 174.900 0.006 0.000 1.042 107 G CA 0.670 45.773 45.100 0.004 0.000 0.791 107 G HN 0.595 nan 8.290 nan 0.000 0.502 108 R N -3.247 117.257 120.500 0.007 0.000 2.855 108 R HA 0.763 5.103 4.340 0.000 0.000 0.274 108 R C 0.199 176.505 176.300 0.011 0.000 0.997 108 R CA -0.410 55.695 56.100 0.008 0.000 0.856 108 R CB -0.240 30.063 30.300 0.006 0.000 1.378 108 R HN 1.130 nan 8.270 nan 0.000 0.462 109 S N 0.553 116.260 115.700 0.011 0.000 2.585 109 S HA 0.411 4.881 4.470 0.000 0.000 0.273 109 S C 0.175 174.782 174.600 0.012 0.000 1.339 109 S CA -0.458 57.750 58.200 0.013 0.000 1.028 109 S CB 0.253 63.460 63.200 0.012 0.000 0.906 109 S HN 0.474 nan 8.310 nan 0.000 0.528 110 I N 3.079 123.658 120.570 0.016 0.000 2.406 110 I HA 0.152 4.322 4.170 0.000 0.000 0.293 110 I C -0.225 175.899 176.117 0.012 0.000 1.101 110 I CA -0.778 60.531 61.300 0.014 0.000 1.334 110 I CB -0.585 37.427 38.000 0.020 0.000 1.421 110 I HN 0.511 nan 8.210 nan 0.000 0.513 111 N N 5.488 124.194 118.700 0.009 0.000 2.326 111 N HA 0.036 4.776 4.740 0.000 0.000 0.239 111 N C -0.441 175.074 175.510 0.008 0.000 1.301 111 N CA -0.466 52.588 53.050 0.007 0.000 0.909 111 N CB 0.698 39.188 38.487 0.005 0.000 1.156 111 N HN 0.471 nan 8.380 nan 0.000 0.462 112 V N 1.044 120.962 119.914 0.007 0.000 2.475 112 V HA 0.142 4.262 4.120 0.000 0.000 0.292 112 V C 1.245 177.343 176.094 0.006 0.000 1.003 112 V CA 1.033 63.337 62.300 0.007 0.000 1.120 112 V CB -0.729 31.097 31.823 0.006 0.000 0.937 112 V HN 0.899 nan 8.190 nan 0.000 0.476 113 G N 4.131 112.935 108.800 0.007 0.000 2.341 113 G HA2 -0.261 3.699 3.960 0.000 0.000 0.292 113 G HA3 -0.261 3.699 3.960 0.000 0.000 0.292 113 G C 0.232 175.136 174.900 0.005 0.000 1.021 113 G CA 0.800 45.904 45.100 0.006 0.000 0.905 113 G HN 0.963 nan 8.290 nan 0.000 0.508 114 E N 0.599 120.803 120.200 0.005 0.000 2.283 114 E HA 0.506 4.856 4.350 0.000 0.000 0.271 114 E C 0.778 177.379 176.600 0.003 0.000 1.031 114 E CA 1.070 57.472 56.400 0.004 0.000 0.868 114 E CB 0.885 30.587 29.700 0.004 0.000 1.094 114 E HN 1.367 nan 8.360 nan 0.000 0.401 115 D N -0.883 119.517 120.400 0.001 0.000 10.579 115 D HA -0.048 4.593 4.640 0.000 0.000 0.361 115 D C 0.206 176.505 176.300 -0.001 0.000 3.052 115 D CA 1.398 55.397 54.000 -0.002 0.000 2.480 115 D CB -1.213 39.585 40.800 -0.004 0.000 1.162 115 D HN 0.971 nan 8.370 nan 0.000 0.997 116 L N -3.489 117.732 121.223 -0.003 0.000 1.654 116 L HA 0.972 5.313 4.340 0.000 0.000 0.132 116 L C 2.500 179.367 176.870 -0.006 0.000 1.375 116 L CA 2.155 56.993 54.840 -0.003 0.000 1.120 116 L CB -0.876 41.182 42.059 -0.002 0.000 2.321 116 L HN 2.609 nan 8.230 nan 0.000 0.472 117 R N -0.235 120.261 120.500 -0.008 0.000 2.472 117 R HA 0.604 4.945 4.340 0.000 0.000 0.368 117 R C 1.482 177.776 176.300 -0.011 0.000 0.825 117 R CA 1.519 57.612 56.100 -0.011 0.000 1.025 117 R CB -1.726 28.567 30.300 -0.011 0.000 1.541 117 R HN 1.632 nan 8.270 nan 0.000 0.589 118 R N -1.267 119.227 120.500 -0.009 0.000 2.090 118 R HA 0.131 4.471 4.340 0.000 0.000 0.228 118 R C 2.466 178.761 176.300 -0.008 0.000 1.110 118 R CA 2.551 58.646 56.100 -0.007 0.000 0.973 118 R CB -1.643 28.654 30.300 -0.005 0.000 0.869 118 R HN 1.295 nan 8.270 nan 0.000 0.440 119 Y N -0.435 119.859 120.300 -0.011 0.000 2.153 119 Y HA 0.634 5.184 4.550 0.000 0.000 0.289 119 Y C 1.364 177.256 175.900 -0.013 0.000 1.119 119 Y CA 0.902 58.994 58.100 -0.012 0.000 1.116 119 Y CB 0.261 38.711 38.460 -0.016 0.000 1.004 119 Y HN 0.252 nan 8.280 nan 0.000 0.501 120 L N 0.621 121.832 121.223 -0.019 0.000 2.470 120 L HA 0.599 4.939 4.340 0.000 0.000 0.268 120 L C -0.534 176.321 176.870 -0.024 0.000 0.964 120 L CA -0.445 54.383 54.840 -0.020 0.000 0.839 120 L CB 1.900 43.942 42.059 -0.028 0.000 1.276 120 L HN 0.619 nan 8.230 nan 0.000 0.403 121 D N 1.930 122.316 120.400 -0.023 0.000 2.442 121 D HA 0.673 5.314 4.640 0.000 0.000 0.254 121 D C -0.123 176.156 176.300 -0.036 0.000 1.069 121 D CA -0.524 53.461 54.000 -0.025 0.000 1.017 121 D CB 1.825 42.612 40.800 -0.021 0.000 1.172 121 D HN 0.257 nan 8.370 nan 0.000 0.561 122 V N 0.498 120.391 119.914 -0.034 0.000 2.585 122 V HA 0.485 4.605 4.120 0.000 0.000 0.296 122 V C 1.984 178.041 176.094 -0.062 0.000 1.035 122 V CA 1.626 63.901 62.300 -0.043 0.000 1.084 122 V CB 0.402 32.207 31.823 -0.030 0.000 0.953 122 V HN 1.695 nan 8.190 nan 0.000 0.483 123 G N 3.627 112.370 108.800 -0.096 0.000 2.195 123 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 123 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 123 G C 0.025 174.813 174.900 -0.187 0.000 0.984 123 G CA 0.042 45.056 45.100 -0.143 0.000 0.633 123 G HN 0.647 nan 8.290 nan 0.000 0.525 124 D N 0.143 120.468 120.400 -0.125 0.000 2.350 124 D HA 0.434 5.074 4.640 0.000 0.000 0.249 124 D C 0.325 176.555 176.300 -0.117 0.000 1.119 124 D CA 0.017 53.965 54.000 -0.087 0.000 0.886 124 D CB 0.415 41.200 40.800 -0.025 0.000 1.195 124 D HN 0.290 nan 8.370 nan 0.000 0.437 125 Y N 0.469 120.772 120.300 0.004 0.000 2.304 125 Y HA 0.275 4.826 4.550 0.000 0.000 0.327 125 Y C 0.509 176.411 175.900 0.003 0.000 1.209 125 Y CA -0.388 57.716 58.100 0.007 0.000 1.299 125 Y CB 1.077 39.546 38.460 0.014 0.000 1.249 125 Y HN 0.003 nan 8.280 nan 0.000 0.519 126 V N 4.599 124.630 119.914 0.196 0.000 2.656 126 V HA 0.393 4.513 4.120 0.000 0.000 0.307 126 V C -0.398 175.751 176.094 0.092 0.000 1.051 126 V CA -1.153 61.207 62.300 0.101 0.000 0.893 126 V CB 1.804 33.658 31.823 0.051 0.000 0.999 126 V HN 0.536 nan 8.190 nan 0.000 0.426 127 I N 3.572 124.173 120.570 0.051 0.000 2.342 127 I HA 0.789 4.959 4.170 0.000 0.000 0.291 127 I C 0.386 176.513 176.117 0.017 0.000 1.010 127 I CA -0.010 61.312 61.300 0.037 0.000 1.308 127 I CB 1.385 39.364 38.000 -0.035 0.000 1.400 127 I HN 0.854 nan 8.210 nan 0.000 0.488 128 A N 4.216 127.057 122.820 0.035 0.000 2.589 128 A HA 0.889 5.209 4.320 0.000 0.000 0.296 128 A C -0.391 177.217 177.584 0.040 0.000 1.062 128 A CA -0.716 51.337 52.037 0.026 0.000 0.686 128 A CB 1.256 20.271 19.000 0.026 0.000 1.282 128 A HN 0.711 nan 8.150 nan 0.000 0.404 129 R N 0.825 121.347 120.500 0.037 0.000 2.532 129 R HA 0.781 5.121 4.340 0.000 0.000 0.272 129 R C -0.336 176.000 176.300 0.060 0.000 1.032 129 R CA -0.274 55.856 56.100 0.051 0.000 1.089 129 R CB 0.177 30.502 30.300 0.043 0.000 1.098 129 R HN 0.762 nan 8.270 nan 0.000 0.526 130 I N 2.394 123.009 120.570 0.074 0.000 2.281 130 I HA 0.236 4.406 4.170 0.000 0.000 0.293 130 I C 1.661 177.831 176.117 0.089 0.000 1.085 130 I CA 0.162 61.514 61.300 0.086 0.000 1.257 130 I CB 1.036 39.091 38.000 0.091 0.000 1.430 130 I HN 1.013 nan 8.210 nan 0.000 0.489 131 E N 5.188 125.439 120.200 0.085 0.000 2.216 131 E HA -0.064 4.286 4.350 0.000 0.000 0.192 131 E C 0.610 177.261 176.600 0.086 0.000 0.988 131 E CA 0.881 57.327 56.400 0.076 0.000 0.834 131 E CB 0.152 29.892 29.700 0.066 0.000 0.772 131 E HN 0.643 nan 8.360 nan 0.000 0.479 132 N N -1.732 117.034 118.700 0.110 0.000 2.371 132 N HA 0.545 5.285 4.740 0.000 0.000 0.280 132 N C -2.186 173.440 175.510 0.193 0.000 1.084 132 N CA -0.850 52.268 53.050 0.113 0.000 0.892 132 N CB 1.599 40.129 38.487 0.071 0.000 1.653 132 N HN 0.192 nan 8.380 nan 0.000 0.480 133 F N 0.988 120.921 119.950 -0.029 0.000 2.652 133 F HA 0.503 5.030 4.527 0.000 0.000 0.320 133 F C -1.014 174.741 175.800 -0.075 0.000 1.115 133 F CA -0.097 57.858 58.000 -0.076 0.000 1.053 133 F CB 0.669 39.612 39.000 -0.094 0.000 1.297 133 F HN 0.491 nan 8.300 nan 0.000 0.471 139 P HA 0.164 nan 4.420 nan 0.000 0.271 139 P C -0.336 177.084 177.300 0.201 0.000 1.233 139 P CA -0.286 62.982 63.100 0.281 0.000 0.764 139 P CB 0.557 32.326 31.700 0.116 0.000 0.825 140 V N 5.390 125.413 119.914 0.181 0.000 2.407 140 V HA 0.239 4.360 4.120 0.000 0.000 0.278 140 V C 0.863 177.041 176.094 0.140 0.000 1.037 140 V CA -0.541 61.868 62.300 0.181 0.000 0.900 140 V CB 0.870 32.786 31.823 0.155 0.000 0.983 140 V HN 0.408 nan 8.190 nan 0.000 0.459 141 L N 3.375 124.671 121.223 0.122 0.000 2.399 141 L HA 0.663 5.003 4.340 0.000 0.000 0.265 141 L C 0.353 177.257 176.870 0.056 0.000 1.089 141 L CA -0.009 54.877 54.840 0.076 0.000 0.802 141 L CB 1.804 43.893 42.059 0.051 0.000 1.180 141 L HN 0.700 nan 8.230 nan 0.000 0.454 142 S N 0.005 115.730 115.700 0.042 0.000 2.541 142 S HA 0.654 5.125 4.470 0.000 0.000 0.280 142 S C -0.157 174.452 174.600 0.015 0.000 1.112 142 S CA -0.406 57.810 58.200 0.027 0.000 0.925 142 S CB 1.855 65.075 63.200 0.033 0.000 1.067 142 S HN 0.462 nan 8.310 nan 0.000 0.479 143 V N 2.944 122.860 119.914 0.003 0.000 3.043 143 V HA 0.545 4.665 4.120 0.000 0.000 0.357 143 V C 1.539 177.628 176.094 -0.009 0.000 1.372 143 V CA 0.693 62.989 62.300 -0.006 0.000 1.214 143 V CB -0.786 31.030 31.823 -0.012 0.000 1.224 143 V HN 0.907 nan 8.190 nan 0.000 0.507 144 K N 0.655 121.054 120.400 -0.003 0.000 1.985 144 K HA 0.249 4.569 4.320 0.000 0.000 0.210 144 K C 1.499 178.092 176.600 -0.011 0.000 1.047 144 K CA 1.091 57.376 56.287 -0.004 0.000 0.932 144 K CB -1.012 31.490 32.500 0.004 0.000 0.716 144 K HN 1.385 nan 8.250 nan 0.000 0.439 145 G N 0.307 109.099 108.800 -0.013 0.000 2.720 145 G HA2 0.383 4.343 3.960 0.000 0.000 0.237 145 G HA3 0.383 4.343 3.960 0.000 0.000 0.237 145 G C 0.426 175.304 174.900 -0.037 0.000 1.239 145 G CA 0.287 45.373 45.100 -0.022 0.000 0.847 145 G HN 0.933 nan 8.290 nan 0.000 0.593 146 K N -1.010 119.364 120.400 -0.043 0.000 2.258 146 K HA 0.548 4.868 4.320 0.000 0.000 0.264 146 K C 1.177 177.726 176.600 -0.086 0.000 1.007 146 K CA 1.380 57.634 56.287 -0.054 0.000 0.941 146 K CB -0.722 31.750 32.500 -0.046 0.000 0.966 146 K HN 2.158 nan 8.250 nan 0.000 0.480 147 D N -0.809 119.535 120.400 -0.094 0.000 2.653 147 D HA -0.153 4.488 4.640 0.000 0.000 0.184 147 D C 0.442 176.654 176.300 -0.148 0.000 0.993 147 D CA 1.381 55.297 54.000 -0.140 0.000 1.027 147 D CB -2.091 38.583 40.800 -0.210 0.000 1.089 147 D HN 0.710 nan 8.370 nan 0.000 0.447 148 L N -0.151 121.008 121.223 -0.106 0.000 2.371 148 L HA 0.665 5.005 4.340 0.000 0.000 0.272 148 L C 1.577 178.418 176.870 -0.048 0.000 1.124 148 L CA 0.393 55.187 54.840 -0.077 0.000 0.816 148 L CB 1.346 43.375 42.059 -0.050 0.000 1.129 148 L HN 1.149 nan 8.230 nan 0.000 0.448 149 G N -0.048 108.734 108.800 -0.030 0.000 2.340 149 G HA2 0.281 4.242 3.960 0.000 0.000 0.282 149 G HA3 0.281 4.242 3.960 0.000 0.000 0.282 149 G C -0.894 174.008 174.900 0.003 0.000 1.312 149 G CA -0.505 44.586 45.100 -0.015 0.000 0.942 149 G HN 0.728 nan 8.290 nan 0.000 0.495 150 R N -0.832 119.673 120.500 0.009 0.000 2.537 150 R HA 0.603 4.943 4.340 0.000 0.000 0.280 150 R C 0.554 176.877 176.300 0.038 0.000 1.058 150 R CA 0.381 56.499 56.100 0.030 0.000 1.057 150 R CB 0.261 30.574 30.300 0.020 0.000 0.973 150 R HN 1.634 nan 8.270 nan 0.000 0.438 151 V N 2.869 122.829 119.914 0.076 0.000 2.387 151 V HA 0.293 4.414 4.120 0.000 0.000 0.260 151 V C 1.920 178.055 176.094 0.068 0.000 1.054 151 V CA 0.776 63.118 62.300 0.070 0.000 0.967 151 V CB 0.113 31.994 31.823 0.097 0.000 1.036 151 V HN 1.149 nan 8.190 nan 0.000 0.481 152 S N 4.899 120.622 115.700 0.037 0.000 2.355 152 S HA -0.064 4.406 4.470 0.000 0.000 0.222 152 S C 0.967 175.589 174.600 0.037 0.000 1.031 152 S CA 1.488 59.707 58.200 0.032 0.000 0.993 152 S CB -0.095 63.115 63.200 0.016 0.000 0.859 152 S HN 0.853 nan 8.310 nan 0.000 0.453 153 N N -1.454 117.265 118.700 0.031 0.000 3.157 153 N HA 0.562 5.302 4.740 0.000 0.000 0.291 153 N C 0.219 175.743 175.510 0.022 0.000 1.515 153 N CA 0.128 53.194 53.050 0.027 0.000 0.807 153 N CB 0.334 38.831 38.487 0.016 0.000 1.672 153 N HN 1.089 nan 8.380 nan 0.000 0.592 154 G N -1.545 107.265 108.800 0.016 0.000 2.741 154 G HA2 0.330 4.291 3.960 0.000 0.000 0.222 154 G HA3 0.330 4.291 3.960 0.000 0.000 0.222 154 G C -0.337 174.563 174.900 0.001 0.000 1.364 154 G CA 0.261 45.365 45.100 0.006 0.000 0.866 154 G HN 1.481 nan 8.290 nan 0.000 0.555 155 I N -1.082 119.478 120.570 -0.016 0.000 2.460 155 I HA 0.791 4.961 4.170 0.000 0.000 0.298 155 I C 0.679 176.739 176.117 -0.094 0.000 0.989 155 I CA -0.933 60.350 61.300 -0.029 0.000 1.173 155 I CB 1.720 39.710 38.000 -0.016 0.000 1.338 155 I HN 1.273 nan 8.210 nan 0.000 0.456 156 V N 7.010 126.826 119.914 -0.164 0.000 2.313 156 V HA 0.455 4.575 4.120 0.000 0.000 0.278 156 V C 0.142 176.139 176.094 -0.163 0.000 1.017 156 V CA -0.320 61.791 62.300 -0.316 0.000 0.823 156 V CB 0.485 31.739 31.823 -0.948 0.000 1.010 156 V HN 0.704 nan 8.190 nan 0.000 0.443 157 I N 3.666 124.171 120.570 -0.109 0.000 2.440 157 I HA 0.385 4.555 4.170 0.000 0.000 0.294 157 I C -0.157 175.929 176.117 -0.052 0.000 0.995 157 I CA -0.275 60.992 61.300 -0.055 0.000 1.306 157 I CB 1.408 39.382 38.000 -0.044 0.000 1.407 157 I HN 0.504 nan 8.210 nan 0.000 0.501 158 D N 6.187 126.576 120.400 -0.018 0.000 2.193 158 D HA 0.625 5.265 4.640 0.000 0.000 0.244 158 D C -0.536 175.757 176.300 -0.012 0.000 1.064 158 D CA -0.203 53.793 54.000 -0.007 0.000 0.845 158 D CB 1.499 42.315 40.800 0.027 0.000 1.148 158 D HN 0.393 nan 8.370 nan 0.000 0.464 159 I N -2.383 118.175 120.570 -0.020 0.000 3.145 159 I HA 0.474 4.645 4.170 0.000 0.000 0.313 159 I C -0.491 175.617 176.117 -0.015 0.000 1.122 159 I CA -1.375 59.913 61.300 -0.020 0.000 0.987 159 I CB 1.581 39.561 38.000 -0.032 0.000 1.236 159 I HN 0.079 nan 8.210 nan 0.000 0.453 160 M N 3.008 122.597 119.600 -0.017 0.000 2.327 160 M HA 0.088 4.568 4.480 0.000 0.000 0.353 160 M C -1.661 174.619 176.300 -0.033 0.000 1.539 160 M CA -0.788 54.495 55.300 -0.028 0.000 1.039 160 M CB 0.301 32.877 32.600 -0.040 0.000 1.967 160 M HN 0.445 nan 8.290 nan 0.000 0.459 161 P HA -0.153 nan 4.420 nan 0.000 0.217 161 P C 1.408 178.707 177.300 -0.003 0.000 1.148 161 P CA 0.937 64.045 63.100 0.013 0.000 0.828 161 P CB 0.089 31.852 31.700 0.106 0.000 0.783 162 V N -0.072 119.806 119.914 -0.060 0.000 2.568 162 V HA -0.216 3.905 4.120 0.000 0.000 0.253 162 V C 1.942 177.999 176.094 -0.062 0.000 1.072 162 V CA 1.712 63.962 62.300 -0.083 0.000 1.084 162 V CB -0.827 30.906 31.823 -0.150 0.000 0.676 162 V HN 0.155 nan 8.190 nan 0.000 0.469 163 K N -0.794 119.577 120.400 -0.048 0.000 2.404 163 K HA 0.161 4.481 4.320 0.000 0.000 0.194 163 K C 1.821 178.402 176.600 -0.033 0.000 1.023 163 K CA 0.264 56.529 56.287 -0.038 0.000 1.094 163 K CB 0.298 32.780 32.500 -0.030 0.000 0.841 163 K HN 0.365 nan 8.250 nan 0.000 0.523 164 V N 2.747 122.642 119.914 -0.033 0.000 2.255 164 V HA -0.202 3.919 4.120 0.000 0.000 0.247 164 V C -0.773 175.299 176.094 -0.035 0.000 1.051 164 V CA 2.053 64.327 62.300 -0.043 0.000 1.018 164 V CB -1.228 30.566 31.823 -0.048 0.000 0.641 164 V HN 0.186 nan 8.190 nan 0.000 0.445 165 P HA -0.197 nan 4.420 nan 0.000 0.217 165 P C 1.522 178.812 177.300 -0.017 0.000 1.148 165 P CA 1.464 64.552 63.100 -0.018 0.000 0.828 165 P CB -0.050 31.642 31.700 -0.012 0.000 0.783 166 R N -0.008 120.481 120.500 -0.018 0.000 2.115 166 R HA -0.001 4.340 4.340 0.000 0.000 0.226 166 R C 2.181 178.476 176.300 -0.009 0.000 1.100 166 R CA 0.827 56.919 56.100 -0.014 0.000 0.980 166 R CB -1.466 28.824 30.300 -0.016 0.000 0.875 166 R HN -0.001 nan 8.270 nan 0.000 0.445 167 V N 0.370 120.276 119.914 -0.012 0.000 2.515 167 V HA -0.187 3.933 4.120 0.000 0.000 0.250 167 V C 2.056 178.167 176.094 0.028 0.000 1.058 167 V CA 1.653 63.951 62.300 -0.004 0.000 1.064 167 V CB -0.328 31.482 31.823 -0.023 0.000 0.675 167 V HN 0.248 nan 8.190 nan 0.000 0.461 168 I N -0.420 120.160 120.570 0.017 0.000 2.206 168 I HA 0.287 4.457 4.170 0.000 0.000 0.239 168 I C 1.282 177.430 176.117 0.051 0.000 1.078 168 I CA 1.160 62.484 61.300 0.039 0.000 1.367 168 I CB -0.550 37.432 38.000 -0.029 0.000 1.078 168 I HN 0.478 nan 8.210 nan 0.000 0.413 169 G N 0.593 109.404 108.800 0.018 0.000 2.690 169 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 169 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 169 G C -0.294 174.611 174.900 0.008 0.000 1.277 169 G CA -0.421 44.687 45.100 0.014 0.000 0.799 169 G HN 0.473 nan 8.290 nan 0.000 0.613 170 K N -0.443 119.958 120.400 0.002 0.000 2.451 170 K HA 0.712 5.032 4.320 0.000 0.000 0.280 170 K C 1.517 178.121 176.600 0.006 0.000 1.020 170 K CA 1.513 57.800 56.287 -0.001 0.000 1.008 170 K CB -0.899 31.598 32.500 -0.005 0.000 0.917 170 K HN 2.711 nan 8.250 nan 0.000 0.478 171 N N -0.239 118.463 118.700 0.003 0.000 2.735 171 N HA 0.067 4.808 4.740 0.000 0.000 0.248 171 N C 1.446 176.970 175.510 0.023 0.000 1.083 171 N CA 2.276 55.331 53.050 0.008 0.000 0.703 171 N CB -2.663 35.829 38.487 0.009 0.000 1.005 171 N HN 2.494 nan 8.380 nan 0.000 0.550 172 K N -2.408 118.006 120.400 0.023 0.000 3.193 172 K HA -0.240 4.080 4.320 0.000 0.000 0.294 172 K C 2.545 179.218 176.600 0.121 0.000 1.185 172 K CA 2.871 59.200 56.287 0.069 0.000 0.866 172 K CB -3.021 29.516 32.500 0.062 0.000 1.227 172 K HN 2.652 nan 8.250 nan 0.000 0.467 173 S N -1.462 114.278 115.700 0.066 0.000 2.419 173 S HA -0.033 4.438 4.470 0.000 0.000 0.233 173 S C 1.956 176.584 174.600 0.045 0.000 1.016 173 S CA 1.272 59.501 58.200 0.049 0.000 0.974 173 S CB -0.029 63.185 63.200 0.023 0.000 0.786 173 S HN 0.603 nan 8.310 nan 0.000 0.492 174 M N 0.378 120.011 119.600 0.054 0.000 2.357 174 M HA 0.187 4.667 4.480 0.000 0.000 0.266 174 M C 1.949 178.281 176.300 0.054 0.000 1.095 174 M CA 0.950 56.271 55.300 0.036 0.000 1.156 174 M CB -0.971 31.644 32.600 0.025 0.000 1.365 174 M HN 0.518 nan 8.290 nan 0.000 0.447 175 Y N 1.845 122.130 120.300 -0.024 0.000 2.165 175 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 175 Y C 2.224 178.116 175.900 -0.014 0.000 1.155 175 Y CA 3.192 61.279 58.100 -0.022 0.000 1.164 175 Y CB -0.561 37.887 38.460 -0.019 0.000 0.978 175 Y HN 0.383 nan 8.280 nan 0.000 0.513 176 E N -0.729 119.476 120.200 0.008 0.000 2.106 176 E HA -0.197 4.153 4.350 0.000 0.000 0.192 176 E C 2.141 178.670 176.600 -0.118 0.000 0.984 176 E CA 1.648 58.003 56.400 -0.076 0.000 0.806 176 E CB -1.567 28.160 29.700 0.045 0.000 0.750 176 E HN 0.486 nan 8.360 nan 0.000 0.458 177 T N -1.310 113.201 114.554 -0.073 0.000 3.085 177 T HA 0.184 4.534 4.350 0.000 0.000 0.263 177 T C 1.972 176.618 174.700 -0.090 0.000 1.127 177 T CA 1.668 63.728 62.100 -0.066 0.000 1.103 177 T CB -0.558 68.288 68.868 -0.038 0.000 0.921 177 T HN 0.578 nan 8.240 nan 0.000 0.510 178 L N -0.466 120.676 121.223 -0.134 0.000 2.298 178 L HA 0.332 4.673 4.340 0.000 0.000 0.209 178 L C 2.845 179.600 176.870 -0.192 0.000 1.084 178 L CA 1.723 56.478 54.840 -0.142 0.000 0.816 178 L CB -1.641 40.339 42.059 -0.131 0.000 0.967 178 L HN 0.373 nan 8.230 nan 0.000 0.460 179 T N 0.502 114.869 114.554 -0.310 0.000 2.674 179 T HA -0.191 4.159 4.350 0.000 0.000 0.265 179 T C 2.230 176.830 174.700 -0.167 0.000 1.039 179 T CA 2.165 64.074 62.100 -0.318 0.000 1.150 179 T CB -0.419 68.163 68.868 -0.477 0.000 0.864 179 T HN 0.837 nan 8.240 nan 0.000 0.427 180 S N 1.018 116.639 115.700 -0.132 0.000 2.453 180 S HA 0.190 4.660 4.470 0.000 0.000 0.231 180 S C 1.226 175.788 174.600 -0.064 0.000 1.005 180 S CA 0.565 58.717 58.200 -0.079 0.000 0.949 180 S CB -0.600 62.564 63.200 -0.059 0.000 0.774 180 S HN 0.719 nan 8.310 nan 0.000 0.510 188 V N 6.305 125.874 119.914 -0.575 0.000 2.408 188 V HA 0.739 4.860 4.120 0.000 0.000 0.267 188 V C 0.733 176.228 176.094 -0.998 0.000 1.047 188 V CA 0.246 62.200 62.300 -0.578 0.000 0.937 188 V CB 0.600 32.275 31.823 -0.246 0.000 0.999 188 V HN 0.951 nan 8.190 nan 0.000 0.472 189 A N 4.454 126.781 122.820 -0.822 0.000 2.264 189 A HA 0.450 4.771 4.320 0.000 0.000 0.304 189 A C 1.138 178.521 177.584 -0.334 0.000 1.100 189 A CA -0.644 51.032 52.037 -0.602 0.000 0.839 189 A CB 0.343 19.136 19.000 -0.344 0.000 1.121 189 A HN 0.757 nan 8.150 nan 0.000 0.496 190 N N 0.579 119.134 118.700 -0.243 0.000 2.381 190 N HA -0.141 4.599 4.740 0.000 0.000 0.182 190 N C 1.192 176.495 175.510 -0.344 0.000 1.025 190 N CA 1.012 53.961 53.050 -0.169 0.000 0.888 190 N CB -0.251 38.219 38.487 -0.028 0.000 0.965 190 N HN 0.804 nan 8.380 nan 0.000 0.438 191 N N 0.618 118.987 118.700 -0.552 0.000 2.513 191 N HA -0.128 4.613 4.740 0.000 0.000 0.187 191 N C 0.645 175.991 175.510 -0.274 0.000 1.056 191 N CA 0.584 53.231 53.050 -0.672 0.000 0.907 191 N CB 0.081 38.317 38.487 -0.419 0.000 0.954 191 N HN 0.263 nan 8.380 nan 0.000 0.445 192 G N 0.638 109.334 108.800 -0.174 0.000 2.160 192 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 192 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 192 G C -0.274 174.570 174.900 -0.093 0.000 1.022 192 G CA -0.135 44.911 45.100 -0.090 0.000 0.741 192 G HN 0.332 nan 8.290 nan 0.000 0.508 193 R N -0.505 119.912 120.500 -0.139 0.000 2.575 193 R HA 0.632 4.972 4.340 0.000 0.000 0.293 193 R C -0.312 175.881 176.300 -0.178 0.000 0.983 193 R CA -0.821 55.201 56.100 -0.130 0.000 0.887 193 R CB 1.803 32.038 30.300 -0.109 0.000 1.184 193 R HN 0.606 nan 8.270 nan 0.000 0.445 194 I N -1.668 118.810 120.570 -0.153 0.000 2.418 194 I HA 0.589 4.760 4.170 0.000 0.000 0.287 194 I C -0.402 175.653 176.117 -0.103 0.000 1.008 194 I CA -0.459 60.752 61.300 -0.148 0.000 1.104 194 I CB 1.113 39.045 38.000 -0.114 0.000 1.264 194 I HN 0.726 nan 8.210 nan 0.000 0.438 195 W N 4.916 126.198 121.300 -0.031 0.000 2.358 195 W HA 0.828 5.488 4.660 0.000 0.000 0.307 195 W C 0.012 176.548 176.519 0.029 0.000 1.203 195 W CA -0.634 56.705 57.345 -0.010 0.000 1.279 195 W CB -0.031 29.471 29.460 0.070 0.000 1.264 195 W HN 1.089 nan 8.180 nan 0.000 0.474 207 L N 7.120 128.328 121.223 -0.025 0.000 2.127 207 L HA -0.005 4.335 4.340 0.000 0.000 0.211 207 L C 1.715 178.568 176.870 -0.028 0.000 1.089 207 L CA 2.196 57.017 54.840 -0.032 0.000 0.757 207 L CB -0.478 41.560 42.059 -0.035 0.000 0.899 207 L HN 0.746 nan 8.230 nan 0.000 0.434 208 I N -0.252 120.305 120.570 -0.021 0.000 2.179 208 I HA -0.289 3.881 4.170 0.000 0.000 0.242 208 I C 2.881 178.989 176.117 -0.016 0.000 1.088 208 I CA 1.640 62.930 61.300 -0.017 0.000 1.357 208 I CB -0.849 37.144 38.000 -0.011 0.000 1.051 208 I HN 0.447 nan 8.210 nan 0.000 0.409 209 E N 1.050 121.241 120.200 -0.015 0.000 2.072 209 E HA -0.115 4.235 4.350 0.000 0.000 0.191 209 E C 2.292 178.882 176.600 -0.016 0.000 0.985 209 E CA 1.288 57.680 56.400 -0.013 0.000 0.801 209 E CB -0.864 28.828 29.700 -0.012 0.000 0.750 209 E HN 0.596 nan 8.360 nan 0.000 0.452 210 A N 0.276 123.083 122.820 -0.021 0.000 1.972 210 A HA 0.055 4.375 4.320 0.000 0.000 0.219 210 A C 2.448 180.017 177.584 -0.024 0.000 1.169 210 A CA 1.431 53.454 52.037 -0.024 0.000 0.635 210 A CB -0.363 18.619 19.000 -0.031 0.000 0.810 210 A HN 0.511 nan 8.150 nan 0.000 0.446 211 I N -0.751 119.805 120.570 -0.024 0.000 2.286 211 I HA -0.199 3.972 4.170 0.000 0.000 0.245 211 I C 3.190 179.297 176.117 -0.017 0.000 1.104 211 I CA 1.118 62.404 61.300 -0.023 0.000 1.397 211 I CB -0.330 37.654 38.000 -0.027 0.000 1.072 211 I HN 0.408 nan 8.210 nan 0.000 0.417 212 R N 1.429 121.921 120.500 -0.014 0.000 2.120 212 R HA -0.145 4.196 4.340 0.000 0.000 0.234 212 R C 2.350 178.647 176.300 -0.005 0.000 1.123 212 R CA 1.870 57.965 56.100 -0.008 0.000 0.975 212 R CB -1.761 28.536 30.300 -0.005 0.000 0.866 212 R HN 0.504 nan 8.270 nan 0.000 0.446 213 K N 0.140 120.534 120.400 -0.010 0.000 2.217 213 K HA 0.227 4.547 4.320 0.000 0.000 0.202 213 K C 2.027 178.618 176.600 -0.015 0.000 1.051 213 K CA 1.360 57.640 56.287 -0.012 0.000 0.952 213 K CB -0.364 32.125 32.500 -0.017 0.000 0.736 213 K HN 0.408 nan 8.250 nan 0.000 0.453 214 I N 1.053 121.614 120.570 -0.016 0.000 2.716 214 I HA -0.026 4.144 4.170 0.000 0.000 0.259 214 I C 2.282 178.397 176.117 -0.004 0.000 1.172 214 I CA 0.748 62.038 61.300 -0.016 0.000 1.478 214 I CB 0.293 38.282 38.000 -0.019 0.000 1.104 214 I HN 0.429 nan 8.210 nan 0.000 0.439 215 E N 0.389 120.588 120.200 -0.002 0.000 2.077 215 E HA -0.186 4.164 4.350 0.000 0.000 0.193 215 E C 1.130 177.748 176.600 0.030 0.000 0.989 215 E CA 1.078 57.482 56.400 0.006 0.000 0.800 215 E CB -0.030 29.670 29.700 -0.000 0.000 0.746 215 E HN 0.479 nan 8.360 nan 0.000 0.452 216 N N -0.295 118.424 118.700 0.032 0.000 2.398 216 N HA -0.032 4.708 4.740 0.000 0.000 0.188 216 N C 0.380 175.949 175.510 0.097 0.000 1.122 216 N CA 0.840 53.926 53.050 0.061 0.000 0.866 216 N CB 0.984 39.493 38.487 0.037 0.000 0.970 216 N HN 0.221 nan 8.380 nan 0.000 0.462 217 E N -0.213 120.011 120.200 0.039 0.000 3.293 217 E HA 0.145 4.496 4.350 0.000 0.000 0.174 217 E C 0.988 177.521 176.600 -0.111 0.000 0.958 217 E CA 0.204 56.550 56.400 -0.091 0.000 1.352 217 E CB -0.907 28.722 29.700 -0.118 0.000 1.066 217 E HN 0.231 nan 8.360 nan 0.000 0.448 218 S N 0.325 116.045 115.700 0.033 0.000 2.399 218 S HA -0.219 4.251 4.470 0.000 0.000 0.231 218 S C 1.859 176.470 174.600 0.019 0.000 1.022 218 S CA 1.498 59.712 58.200 0.023 0.000 0.983 218 S CB -0.799 62.428 63.200 0.046 0.000 0.803 218 S HN 0.868 nan 8.310 nan 0.000 0.480 219 H N 1.092 120.144 119.070 -0.029 0.000 2.543 219 H HA 0.445 5.001 4.556 0.000 0.000 0.269 219 H C 0.352 175.668 175.328 -0.021 0.000 1.005 219 H CA -0.185 55.847 56.048 -0.027 0.000 1.146 219 H CB -0.554 29.193 29.762 -0.025 0.000 1.353 219 H HN 0.460 nan 8.280 nan 0.000 0.595 220 I N 1.582 121.937 120.570 -0.358 0.000 2.647 220 I HA 0.199 4.369 4.170 0.000 0.000 0.295 220 I C -0.186 175.841 176.117 -0.149 0.000 1.078 220 I CA -1.486 59.646 61.300 -0.280 0.000 1.048 220 I CB 2.369 40.140 38.000 -0.381 0.000 1.239 220 I HN 0.048 nan 8.210 nan 0.000 0.421 221 K N 0.000 120.341 120.400 -0.098 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 221 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543