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 1r5j_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIRSLFGGLR EKILGKNXKI VFPEGNDERV VRAAARLKFE GLLEPIILGQ DATA SEQUENCE SEEVRNLLTK LGFADQDYTI INPNEYADFD KXKEAFVEVR KGKATLEDAD DATA SEQUENCE KXLRDVNYFG VXLVKXGLAD GXVSGAIHST ADTVRPALQI IKTKPGISRT DATA SEQUENCE SGVFLXNREN TSERYVFADC AINIDPTAQE LAEIAVNTAE TAKIFDIDPK DATA SEQUENCE IAXLSFSTKG SGKAPQVDKV REATEIATGL NPDLALDGEL QFDAAFVPET DATA SEQUENCE AAIKAPDSAV AGQANTFVFP DLQSGNIGYK IAQRLGXFDA IGPILQGLNK DATA SEQUENCE PVNDLSRGSS AEDIYKLAII TAAQAIES 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.650 174.600 0.083 0.000 1.055 2 S CA 0.000 58.227 58.200 0.046 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 I N 0.860 121.494 120.570 0.106 0.000 2.493 3 I HA -0.105 4.063 4.170 -0.003 0.000 0.254 3 I C 2.592 178.881 176.117 0.287 0.000 1.160 3 I CA 0.834 62.254 61.300 0.199 0.000 1.445 3 I CB -0.298 37.813 38.000 0.184 0.000 1.086 3 I HN 0.524 nan 8.210 nan 0.000 0.433 4 R N 0.112 120.723 120.500 0.185 0.000 2.115 4 R HA -0.015 4.324 4.340 -0.003 0.000 0.226 4 R C 2.406 178.814 176.300 0.180 0.000 1.100 4 R CA 1.003 57.215 56.100 0.188 0.000 0.980 4 R CB -0.343 30.025 30.300 0.112 0.000 0.875 4 R HN 0.274 nan 8.270 nan 0.000 0.445 5 S N 1.726 117.503 115.700 0.127 0.000 2.371 5 S HA -0.077 4.392 4.470 -0.003 0.000 0.224 5 S C 1.947 176.602 174.600 0.091 0.000 1.029 5 S CA 0.672 58.928 58.200 0.094 0.000 0.978 5 S CB -0.169 63.069 63.200 0.063 0.000 0.833 5 S HN 0.248 nan 8.310 nan 0.000 0.466 6 L N 0.155 121.431 121.223 0.089 0.000 2.079 6 L HA -0.066 4.273 4.340 -0.003 0.000 0.210 6 L C 1.724 178.549 176.870 -0.075 0.000 1.081 6 L CA 1.674 56.517 54.840 0.006 0.000 0.752 6 L CB -0.240 41.806 42.059 -0.021 0.000 0.896 6 L HN 0.223 nan 8.230 nan 0.000 0.433 7 F N -0.467 119.540 119.950 0.095 0.000 2.615 7 F HA 0.114 4.639 4.527 -0.003 0.000 0.297 7 F C 2.296 178.140 175.800 0.074 0.000 1.124 7 F CA 0.780 58.836 58.000 0.093 0.000 1.451 7 F CB -0.370 38.698 39.000 0.113 0.000 1.103 7 F HN 0.126 nan 8.300 nan 0.000 0.569 8 G N -0.486 108.432 108.800 0.197 0.000 2.511 8 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.217 8 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.217 8 G C 1.939 176.884 174.900 0.076 0.000 1.133 8 G CA 0.757 45.937 45.100 0.134 0.000 0.792 8 G HN 0.464 nan 8.290 nan 0.000 0.539 9 G N 0.808 109.634 108.800 0.044 0.000 2.411 9 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.213 9 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.213 9 G C 1.716 176.603 174.900 -0.022 0.000 1.166 9 G CA 0.268 45.371 45.100 0.005 0.000 0.802 9 G HN 0.377 nan 8.290 nan 0.000 0.533 10 L N -0.305 120.886 121.223 -0.053 0.000 2.093 10 L HA 0.052 4.390 4.340 -0.003 0.000 0.208 10 L C 3.018 179.878 176.870 -0.017 0.000 1.085 10 L CA 0.645 55.437 54.840 -0.080 0.000 0.755 10 L CB -0.296 41.671 42.059 -0.155 0.000 0.904 10 L HN 0.130 nan 8.230 nan 0.000 0.435 11 R N -0.081 120.444 120.500 0.041 0.000 2.115 11 R HA -0.176 4.163 4.340 -0.003 0.000 0.230 11 R C 2.188 178.505 176.300 0.028 0.000 1.111 11 R CA 1.184 57.315 56.100 0.051 0.000 0.976 11 R CB -0.017 30.344 30.300 0.101 0.000 0.870 11 R HN 0.373 nan 8.270 nan 0.000 0.445 12 E N 0.559 120.773 120.200 0.022 0.000 2.152 12 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 12 E C 1.418 178.015 176.600 -0.004 0.000 0.983 12 E CA 0.943 57.351 56.400 0.013 0.000 0.818 12 E CB 0.263 29.971 29.700 0.013 0.000 0.758 12 E HN 0.176 nan 8.360 nan 0.000 0.467 13 K N 0.211 120.600 120.400 -0.018 0.000 2.211 13 K HA -0.106 4.212 4.320 -0.003 0.000 0.203 13 K C 2.014 178.594 176.600 -0.033 0.000 1.050 13 K CA 1.366 57.633 56.287 -0.034 0.000 0.945 13 K CB -0.028 32.437 32.500 -0.058 0.000 0.732 13 K HN 0.368 nan 8.250 nan 0.000 0.451 14 I N -2.197 118.358 120.570 -0.026 0.000 4.139 14 I HA 0.142 4.310 4.170 -0.003 0.000 0.335 14 I C 0.181 176.288 176.117 -0.015 0.000 1.327 14 I CA -0.699 60.586 61.300 -0.026 0.000 1.112 14 I CB 0.181 38.163 38.000 -0.030 0.000 1.058 14 I HN -0.155 nan 8.210 nan 0.000 0.396 15 L N 3.860 125.079 121.223 -0.006 0.000 2.534 15 L HA 0.439 4.777 4.340 -0.003 0.000 0.271 15 L C 1.133 178.000 176.870 -0.006 0.000 1.178 15 L CA 1.353 56.194 54.840 0.000 0.000 0.907 15 L CB -0.095 41.971 42.059 0.012 0.000 1.164 15 L HN 0.596 nan 8.230 nan 0.000 0.482 16 G N 3.823 112.617 108.800 -0.010 0.000 2.320 16 G HA2 -0.371 3.588 3.960 -0.003 0.000 0.242 16 G HA3 -0.371 3.588 3.960 -0.003 0.000 0.242 16 G C 1.076 175.966 174.900 -0.018 0.000 1.033 16 G CA 0.384 45.475 45.100 -0.014 0.000 0.620 16 G HN 0.597 nan 8.290 nan 0.000 0.517 17 K N 1.815 122.204 120.400 -0.018 0.000 2.633 17 K HA 0.117 4.436 4.320 -0.003 0.000 0.193 17 K C 1.364 177.951 176.600 -0.023 0.000 1.033 17 K CA 0.366 56.641 56.287 -0.021 0.000 0.980 17 K CB -0.531 31.955 32.500 -0.024 0.000 0.800 17 K HN 0.656 nan 8.250 nan 0.000 0.493 21 I N 2.407 122.955 120.570 -0.037 0.000 2.441 21 I HA 0.334 4.503 4.170 -0.003 0.000 0.295 21 I C -0.228 175.753 176.117 -0.227 0.000 0.994 21 I CA -0.888 60.304 61.300 -0.181 0.000 1.144 21 I CB 1.971 39.788 38.000 -0.306 0.000 1.314 21 I HN 0.202 nan 8.210 nan 0.000 0.445 22 V N 6.108 125.849 119.914 -0.287 0.000 2.465 22 V HA 0.290 4.409 4.120 -0.003 0.000 0.279 22 V C -0.569 175.304 176.094 -0.368 0.000 1.045 22 V CA -0.305 61.889 62.300 -0.177 0.000 0.938 22 V CB 0.691 32.465 31.823 -0.082 0.000 0.986 22 V HN 0.403 nan 8.190 nan 0.000 0.467 23 F N 5.803 125.763 119.950 0.017 0.000 2.363 23 F HA 0.379 4.904 4.527 -0.003 0.000 0.366 23 F C -1.607 174.197 175.800 0.007 0.000 1.083 23 F CA -1.890 56.120 58.000 0.016 0.000 1.176 23 F CB 1.434 40.445 39.000 0.019 0.000 1.432 23 F HN 0.402 nan 8.300 nan 0.000 0.482 24 P HA -0.191 nan 4.420 nan 0.000 0.216 24 P C -0.091 177.266 177.300 0.095 0.000 1.150 24 P CA 1.383 64.523 63.100 0.067 0.000 0.843 24 P CB 0.163 31.879 31.700 0.026 0.000 0.787 25 E N -0.433 119.860 120.200 0.155 0.000 2.148 25 E HA 0.193 4.541 4.350 -0.003 0.000 0.308 25 E C 1.442 178.088 176.600 0.078 0.000 1.278 25 E CA -0.205 56.279 56.400 0.139 0.000 1.368 25 E CB -0.761 29.031 29.700 0.153 0.000 1.229 25 E HN 0.161 nan 8.360 nan 0.000 0.494 26 G N 1.878 110.703 108.800 0.042 0.000 2.679 26 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.212 26 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.212 26 G C 1.239 176.127 174.900 -0.020 0.000 1.137 26 G CA 0.103 45.201 45.100 -0.003 0.000 0.787 26 G HN 0.267 nan 8.290 nan 0.000 0.534 27 N N 0.972 119.670 118.700 -0.002 0.000 2.085 27 N HA -0.066 4.673 4.740 -0.003 0.000 0.191 27 N C 0.608 176.107 175.510 -0.017 0.000 1.058 27 N CA 0.494 53.537 53.050 -0.012 0.000 0.849 27 N CB -0.633 37.851 38.487 -0.004 0.000 1.038 27 N HN 0.254 nan 8.380 nan 0.000 0.434 28 D N 1.213 121.606 120.400 -0.011 0.000 2.581 28 D HA -0.099 4.539 4.640 -0.003 0.000 0.238 28 D C 1.102 177.390 176.300 -0.019 0.000 1.145 28 D CA 0.294 54.285 54.000 -0.013 0.000 0.866 28 D CB 0.513 41.310 40.800 -0.005 0.000 1.151 28 D HN 0.344 nan 8.370 nan 0.000 0.500 29 E N 3.243 123.434 120.200 -0.016 0.000 2.338 29 E HA -0.192 4.157 4.350 -0.003 0.000 0.197 29 E C 1.462 178.056 176.600 -0.010 0.000 1.007 29 E CA 0.582 56.975 56.400 -0.011 0.000 0.849 29 E CB 0.118 29.820 29.700 0.003 0.000 0.774 29 E HN 0.443 nan 8.360 nan 0.000 0.506 30 R N 0.845 121.339 120.500 -0.009 0.000 2.062 30 R HA -0.067 4.271 4.340 -0.003 0.000 0.231 30 R C 2.485 178.765 176.300 -0.032 0.000 1.136 30 R CA 1.499 57.595 56.100 -0.006 0.000 0.948 30 R CB -0.518 29.787 30.300 0.008 0.000 0.845 30 R HN 0.060 nan 8.270 nan 0.000 0.430 31 V N 0.804 120.697 119.914 -0.035 0.000 2.252 31 V HA -0.266 3.852 4.120 -0.003 0.000 0.249 31 V C 2.395 178.362 176.094 -0.212 0.000 1.056 31 V CA 1.886 64.132 62.300 -0.090 0.000 1.022 31 V CB -0.527 31.285 31.823 -0.018 0.000 0.641 31 V HN 0.145 nan 8.190 nan 0.000 0.445 32 V N -0.218 119.597 119.914 -0.165 0.000 2.287 32 V HA -0.304 3.815 4.120 -0.003 0.000 0.248 32 V C 2.557 178.476 176.094 -0.291 0.000 1.053 32 V CA 2.537 64.700 62.300 -0.228 0.000 1.027 32 V CB -0.770 30.952 31.823 -0.168 0.000 0.646 32 V HN 0.470 nan 8.190 nan 0.000 0.447 33 R N -0.404 120.002 120.500 -0.156 0.000 2.189 33 R HA -0.076 4.262 4.340 -0.003 0.000 0.223 33 R C 2.107 178.325 176.300 -0.136 0.000 1.092 33 R CA 1.208 57.236 56.100 -0.120 0.000 0.989 33 R CB -0.224 30.161 30.300 0.142 0.000 0.876 33 R HN 0.546 nan 8.270 nan 0.000 0.457 34 A N 0.143 122.884 122.820 -0.131 0.000 1.903 34 A HA 0.105 4.424 4.320 -0.003 0.000 0.213 34 A C 2.227 179.729 177.584 -0.135 0.000 1.185 34 A CA 0.936 52.936 52.037 -0.061 0.000 0.628 34 A CB -0.477 18.513 19.000 -0.016 0.000 0.830 34 A HN 0.414 nan 8.150 nan 0.000 0.446 35 A N 0.373 122.976 122.820 -0.361 0.000 1.865 35 A HA 0.101 4.419 4.320 -0.003 0.000 0.217 35 A C 2.533 180.037 177.584 -0.133 0.000 1.191 35 A CA 2.375 54.156 52.037 -0.427 0.000 0.623 35 A CB -1.246 17.421 19.000 -0.555 0.000 0.826 35 A HN 1.113 nan 8.150 nan 0.000 0.444 36 A N -0.446 122.265 122.820 -0.182 0.000 1.892 36 A HA -0.260 4.059 4.320 -0.003 0.000 0.218 36 A C 2.290 179.912 177.584 0.065 0.000 1.188 36 A CA 2.116 54.081 52.037 -0.120 0.000 0.631 36 A CB -0.586 17.790 19.000 -1.039 0.000 0.822 36 A HN 0.581 nan 8.150 nan 0.000 0.447 37 R N -0.531 119.977 120.500 0.014 0.000 2.073 37 R HA -0.093 4.245 4.340 -0.003 0.000 0.234 37 R C 2.101 178.540 176.300 0.231 0.000 1.134 37 R CA 1.700 57.886 56.100 0.143 0.000 0.952 37 R CB -0.437 29.912 30.300 0.081 0.000 0.850 37 R HN 0.530 nan 8.270 nan 0.000 0.433 38 L N 0.961 122.318 121.223 0.223 0.000 2.012 38 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 38 L C 2.750 179.676 176.870 0.094 0.000 1.073 38 L CA 1.822 56.770 54.840 0.181 0.000 0.748 38 L CB -0.516 41.617 42.059 0.123 0.000 0.891 38 L HN 0.248 nan 8.230 nan 0.000 0.431 39 K N 0.401 120.831 120.400 0.049 0.000 2.009 39 K HA -0.196 4.123 4.320 -0.003 0.000 0.210 39 K C 1.643 178.113 176.600 -0.215 0.000 1.049 39 K CA 1.811 58.026 56.287 -0.119 0.000 0.929 39 K CB -0.192 32.174 32.500 -0.224 0.000 0.714 39 K HN 0.130 nan 8.250 nan 0.000 0.440 40 F N 0.804 120.746 119.950 -0.014 0.000 2.731 40 F HA 0.137 4.663 4.527 -0.003 0.000 0.304 40 F C 1.688 177.511 175.800 0.039 0.000 1.133 40 F CA 0.306 58.312 58.000 0.010 0.000 1.380 40 F CB 0.279 39.302 39.000 0.038 0.000 1.079 40 F HN 0.255 nan 8.300 nan 0.000 0.550 41 E N -0.284 120.007 120.200 0.152 0.000 2.511 41 E HA 0.219 4.567 4.350 -0.003 0.000 0.209 41 E C 1.535 178.179 176.600 0.073 0.000 0.986 41 E CA 0.625 57.107 56.400 0.137 0.000 0.974 41 E CB 0.306 30.119 29.700 0.187 0.000 1.030 41 E HN 0.258 nan 8.360 nan 0.000 0.490 42 G N 1.481 110.294 108.800 0.021 0.000 2.149 42 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.235 42 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.235 42 G C 0.612 175.511 174.900 -0.001 0.000 1.018 42 G CA 0.518 45.611 45.100 -0.012 0.000 0.728 42 G HN 0.294 nan 8.290 nan 0.000 0.508 43 L N -1.336 119.895 121.223 0.012 0.000 2.354 43 L HA 0.509 4.847 4.340 -0.003 0.000 0.212 43 L C 1.077 177.944 176.870 -0.004 0.000 1.091 43 L CA 1.067 55.910 54.840 0.005 0.000 0.828 43 L CB -0.118 41.942 42.059 0.001 0.000 0.973 43 L HN 0.544 nan 8.230 nan 0.000 0.461 44 L N -5.442 115.781 121.223 0.000 0.000 2.947 44 L HA 0.505 4.843 4.340 -0.003 0.000 0.267 44 L C -1.186 175.688 176.870 0.006 0.000 1.004 44 L CA -0.738 54.107 54.840 0.008 0.000 0.937 44 L CB 1.229 43.310 42.059 0.037 0.000 1.496 44 L HN -0.341 nan 8.230 nan 0.000 0.409 45 E N 1.558 121.763 120.200 0.009 0.000 2.134 45 E HA 0.536 4.885 4.350 -0.003 0.000 0.278 45 E C -2.528 174.125 176.600 0.089 0.000 0.959 45 E CA -1.616 54.784 56.400 0.000 0.000 0.783 45 E CB 1.810 31.493 29.700 -0.027 0.000 1.095 45 E HN 0.483 nan 8.360 nan 0.000 0.399 46 P HA 0.329 nan 4.420 nan 0.000 0.284 46 P C -0.331 177.107 177.300 0.230 0.000 1.253 46 P CA -0.217 63.069 63.100 0.310 0.000 0.800 46 P CB 0.786 32.605 31.700 0.197 0.000 0.961 47 I N 3.810 124.544 120.570 0.273 0.000 2.464 47 I HA 0.258 4.426 4.170 -0.003 0.000 0.277 47 I C -0.260 175.975 176.117 0.197 0.000 1.040 47 I CA -0.644 60.755 61.300 0.165 0.000 1.153 47 I CB 0.539 38.596 38.000 0.095 0.000 1.274 47 I HN 0.140 nan 8.210 nan 0.000 0.469 48 I N 6.557 127.226 120.570 0.164 0.000 2.474 48 I HA 0.235 4.403 4.170 -0.003 0.000 0.287 48 I C 0.025 176.156 176.117 0.024 0.000 1.048 48 I CA 0.110 61.481 61.300 0.118 0.000 1.383 48 I CB 0.632 38.669 38.000 0.062 0.000 1.412 48 I HN 0.297 nan 8.210 nan 0.000 0.531 49 L N 5.644 126.862 121.223 -0.007 0.000 2.325 49 L HA 0.931 5.269 4.340 -0.003 0.000 0.278 49 L C 0.449 177.247 176.870 -0.119 0.000 1.023 49 L CA -0.445 54.319 54.840 -0.126 0.000 0.811 49 L CB 1.360 43.318 42.059 -0.167 0.000 1.249 49 L HN 0.853 nan 8.230 nan 0.000 0.431 50 G N 1.628 110.325 108.800 -0.172 0.000 2.359 50 G HA2 -0.001 3.958 3.960 -0.003 0.000 0.314 50 G HA3 -0.001 3.958 3.960 -0.003 0.000 0.314 50 G C -1.577 173.253 174.900 -0.117 0.000 1.364 50 G CA -1.016 44.008 45.100 -0.127 0.000 0.978 50 G HN 0.462 nan 8.290 nan 0.000 0.615 51 Q N 0.782 120.529 119.800 -0.088 0.000 2.244 51 Q HA 0.332 4.671 4.340 -0.003 0.000 0.276 51 Q C 1.593 177.560 176.000 -0.054 0.000 1.122 51 Q CA 0.544 56.306 55.803 -0.069 0.000 0.920 51 Q CB 1.209 29.916 28.738 -0.051 0.000 1.186 51 Q HN 0.685 nan 8.270 nan 0.000 0.393 52 S N 2.951 118.623 115.700 -0.047 0.000 2.407 52 S HA -0.367 4.102 4.470 -0.003 0.000 0.244 52 S C 1.660 176.245 174.600 -0.024 0.000 1.077 52 S CA 2.233 60.416 58.200 -0.028 0.000 1.159 52 S CB -0.011 63.184 63.200 -0.009 0.000 1.045 52 S HN 0.825 nan 8.310 nan 0.000 0.438 53 E N 0.037 120.225 120.200 -0.020 0.000 2.051 53 E HA -0.160 4.189 4.350 -0.003 0.000 0.192 53 E C 2.123 178.707 176.600 -0.028 0.000 0.991 53 E CA 1.219 57.608 56.400 -0.018 0.000 0.799 53 E CB -0.147 29.545 29.700 -0.012 0.000 0.748 53 E HN 0.516 nan 8.360 nan 0.000 0.449 54 E N 0.362 120.543 120.200 -0.032 0.000 2.007 54 E HA -0.217 4.131 4.350 -0.003 0.000 0.203 54 E C 2.290 178.862 176.600 -0.046 0.000 1.020 54 E CA 1.478 57.856 56.400 -0.036 0.000 0.845 54 E CB -0.653 29.024 29.700 -0.038 0.000 0.779 54 E HN 0.196 nan 8.360 nan 0.000 0.466 55 V N 1.429 121.309 119.914 -0.056 0.000 2.324 55 V HA -0.285 3.833 4.120 -0.003 0.000 0.250 55 V C 2.619 178.652 176.094 -0.101 0.000 1.060 55 V CA 2.119 64.373 62.300 -0.076 0.000 1.042 55 V CB -0.558 31.218 31.823 -0.078 0.000 0.650 55 V HN 0.261 nan 8.190 nan 0.000 0.450 56 R N -0.280 120.169 120.500 -0.085 0.000 2.152 56 R HA -0.165 4.174 4.340 -0.003 0.000 0.232 56 R C 2.125 178.383 176.300 -0.070 0.000 1.117 56 R CA 1.769 57.814 56.100 -0.092 0.000 0.981 56 R CB -0.282 29.992 30.300 -0.044 0.000 0.870 56 R HN 0.687 nan 8.270 nan 0.000 0.451 57 N N 0.083 118.752 118.700 -0.051 0.000 2.092 57 N HA -0.143 4.596 4.740 -0.003 0.000 0.189 57 N C 1.858 177.347 175.510 -0.035 0.000 1.040 57 N CA 0.828 53.856 53.050 -0.036 0.000 0.845 57 N CB -0.049 38.421 38.487 -0.028 0.000 1.017 57 N HN 0.149 nan 8.380 nan 0.000 0.426 58 L N 1.460 122.659 121.223 -0.041 0.000 2.129 58 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 58 L C 2.097 178.961 176.870 -0.009 0.000 1.087 58 L CA 1.005 55.828 54.840 -0.029 0.000 0.757 58 L CB -0.189 41.846 42.059 -0.040 0.000 0.896 58 L HN 0.304 nan 8.230 nan 0.000 0.434 59 L N -0.722 120.468 121.223 -0.055 0.000 2.083 59 L HA -0.236 4.103 4.340 -0.003 0.000 0.209 59 L C 2.599 179.525 176.870 0.093 0.000 1.083 59 L CA 2.027 56.850 54.840 -0.029 0.000 0.752 59 L CB -0.508 41.393 42.059 -0.263 0.000 0.899 59 L HN 0.491 nan 8.230 nan 0.000 0.433 60 T N -3.763 110.800 114.554 0.015 0.000 2.976 60 T HA -0.124 4.225 4.350 -0.003 0.000 0.257 60 T C 1.777 176.463 174.700 -0.024 0.000 1.051 60 T CA 0.642 62.742 62.100 -0.000 0.000 1.141 60 T CB -0.092 68.769 68.868 -0.012 0.000 0.881 60 T HN -0.008 nan 8.240 nan 0.000 0.461 61 K N 1.551 121.942 120.400 -0.016 0.000 2.211 61 K HA 0.075 4.394 4.320 -0.003 0.000 0.204 61 K C 1.703 178.281 176.600 -0.037 0.000 1.047 61 K CA 1.202 57.474 56.287 -0.026 0.000 0.935 61 K CB -0.789 31.701 32.500 -0.017 0.000 0.728 61 K HN 0.462 nan 8.250 nan 0.000 0.452 62 L N -0.649 120.566 121.223 -0.013 0.000 2.628 62 L HA 0.254 4.592 4.340 -0.003 0.000 0.229 62 L C 0.812 177.500 176.870 -0.303 0.000 1.137 62 L CA 0.234 55.042 54.840 -0.052 0.000 0.909 62 L CB -0.054 42.103 42.059 0.163 0.000 1.137 62 L HN 0.555 nan 8.230 nan 0.000 0.470 63 G N 0.155 108.807 108.800 -0.246 0.000 2.147 63 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.244 63 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.244 63 G C -0.014 174.612 174.900 -0.457 0.000 1.005 63 G CA -0.192 44.708 45.100 -0.332 0.000 0.713 63 G HN 0.222 nan 8.290 nan 0.000 0.515 64 F N 0.732 120.629 119.950 -0.088 0.000 2.403 64 F HA 0.722 5.248 4.527 -0.003 0.000 0.326 64 F C 1.079 176.839 175.800 -0.068 0.000 1.081 64 F CA -0.346 57.596 58.000 -0.097 0.000 1.041 64 F CB 1.232 40.175 39.000 -0.096 0.000 1.234 64 F HN 0.295 nan 8.300 nan 0.000 0.503 65 A N 1.100 124.022 122.820 0.170 0.000 2.507 65 A HA -0.004 4.315 4.320 -0.003 0.000 0.235 65 A C 0.683 178.397 177.584 0.216 0.000 1.070 65 A CA 0.116 52.244 52.037 0.152 0.000 0.768 65 A CB -0.075 19.019 19.000 0.156 0.000 1.011 65 A HN 0.902 nan 8.150 nan 0.000 0.502 66 D N -0.535 119.962 120.400 0.162 0.000 2.366 66 D HA 0.099 4.737 4.640 -0.003 0.000 0.205 66 D C 0.604 177.021 176.300 0.195 0.000 1.022 66 D CA 0.787 54.856 54.000 0.116 0.000 0.868 66 D CB 0.188 41.026 40.800 0.064 0.000 0.953 66 D HN 0.681 nan 8.370 nan 0.000 0.514 67 Q N -0.580 119.387 119.800 0.278 0.000 2.306 67 Q HA 0.444 4.783 4.340 -0.003 0.000 0.269 67 Q C -0.543 175.652 176.000 0.326 0.000 1.053 67 Q CA -0.668 55.297 55.803 0.269 0.000 0.879 67 Q CB 1.720 30.553 28.738 0.159 0.000 1.344 67 Q HN -0.153 nan 8.270 nan 0.000 0.464 68 D N -1.539 118.977 120.400 0.194 0.000 2.981 68 D HA -0.154 4.485 4.640 -0.003 0.000 0.203 68 D C -1.389 174.884 176.300 -0.045 0.000 1.049 68 D CA 0.902 54.926 54.000 0.040 0.000 1.003 68 D CB -1.023 39.745 40.800 -0.053 0.000 1.085 68 D HN 0.363 nan 8.370 nan 0.000 0.432 69 Y N 0.149 120.474 120.300 0.042 0.000 2.299 69 Y HA 0.422 4.971 4.550 -0.003 0.000 0.326 69 Y C 1.291 177.202 175.900 0.018 0.000 1.164 69 Y CA -0.242 57.872 58.100 0.024 0.000 1.234 69 Y CB 1.107 39.581 38.460 0.023 0.000 1.219 69 Y HN -0.250 nan 8.280 nan 0.000 0.497 70 T N 5.217 119.853 114.554 0.137 0.000 3.579 70 T HA 0.356 4.704 4.350 -0.003 0.000 0.328 70 T C 0.203 174.961 174.700 0.096 0.000 1.481 70 T CA -0.239 61.917 62.100 0.094 0.000 1.144 70 T CB -1.171 67.734 68.868 0.061 0.000 1.205 70 T HN 0.321 nan 8.240 nan 0.000 0.812 71 I N 3.020 123.643 120.570 0.088 0.000 2.428 71 I HA 0.439 4.608 4.170 -0.003 0.000 0.289 71 I C 0.103 176.219 176.117 -0.002 0.000 1.019 71 I CA -0.578 60.746 61.300 0.039 0.000 1.351 71 I CB 1.020 39.035 38.000 0.025 0.000 1.412 71 I HN 0.328 nan 8.210 nan 0.000 0.513 72 I N 5.395 125.924 120.570 -0.067 0.000 2.533 72 I HA 0.256 4.425 4.170 -0.003 0.000 0.290 72 I C -0.443 175.497 176.117 -0.296 0.000 1.056 72 I CA -0.684 60.529 61.300 -0.147 0.000 1.057 72 I CB 2.053 39.955 38.000 -0.165 0.000 1.240 72 I HN 0.497 nan 8.210 nan 0.000 0.423 73 N N 7.290 125.829 118.700 -0.268 0.000 2.426 73 N HA 0.331 5.069 4.740 -0.003 0.000 0.257 73 N C -2.106 173.102 175.510 -0.503 0.000 1.002 73 N CA -2.138 50.720 53.050 -0.321 0.000 0.942 73 N CB 2.137 40.529 38.487 -0.159 0.000 1.112 73 N HN 0.209 nan 8.380 nan 0.000 0.499 74 P HA -0.096 nan 4.420 nan 0.000 0.215 74 P C 0.480 177.507 177.300 -0.454 0.000 1.157 74 P CA 1.567 64.136 63.100 -0.884 0.000 0.874 74 P CB 0.390 31.655 31.700 -0.725 0.000 0.790 75 N N -0.611 117.905 118.700 -0.307 0.000 2.058 75 N HA -0.120 4.619 4.740 -0.003 0.000 0.191 75 N C 0.503 175.941 175.510 -0.120 0.000 1.037 75 N CA 0.983 53.912 53.050 -0.201 0.000 0.848 75 N CB -0.563 37.859 38.487 -0.107 0.000 1.021 75 N HN 0.254 nan 8.380 nan 0.000 0.422 76 E N 0.188 120.347 120.200 -0.068 0.000 2.069 76 E HA 0.054 4.402 4.350 -0.003 0.000 0.254 76 E C -1.269 175.406 176.600 0.125 0.000 1.088 76 E CA -0.169 56.248 56.400 0.029 0.000 1.017 76 E CB 0.076 29.787 29.700 0.019 0.000 1.226 76 E HN 0.436 nan 8.360 nan 0.000 0.458 77 Y N 0.480 120.784 120.300 0.005 0.000 2.335 77 Y HA 0.325 4.874 4.550 -0.002 0.000 0.339 77 Y C 0.997 176.988 175.900 0.151 0.000 0.987 77 Y CA -1.012 57.153 58.100 0.107 0.000 1.140 77 Y CB 1.038 39.629 38.460 0.217 0.000 1.173 77 Y HN 0.441 nan 8.280 nan 0.000 0.486 78 A N 4.155 127.105 122.820 0.216 0.000 2.253 78 A HA -0.059 4.260 4.320 -0.003 0.000 0.203 78 A C 0.330 177.721 177.584 -0.321 0.000 1.272 78 A CA 1.413 53.434 52.037 -0.025 0.000 0.847 78 A CB -0.427 18.625 19.000 0.087 0.000 0.772 78 A HN 0.902 nan 8.150 nan 0.000 0.494 79 D N -2.796 117.153 120.400 -0.752 0.000 2.912 79 D HA -0.022 4.616 4.640 -0.003 0.000 0.297 79 D C 0.324 176.338 176.300 -0.477 0.000 1.636 79 D CA -0.376 53.239 54.000 -0.642 0.000 0.868 79 D CB -0.880 39.495 40.800 -0.709 0.000 1.484 79 D HN 0.495 nan 8.370 nan 0.000 0.423 80 F N 1.092 120.797 119.950 -0.408 0.000 2.667 80 F HA -0.154 4.371 4.527 -0.003 0.000 0.295 80 F C 1.279 177.057 175.800 -0.037 0.000 1.185 80 F CA 0.854 58.837 58.000 -0.028 0.000 1.479 80 F CB 0.485 39.563 39.000 0.130 0.000 1.116 80 F HN -0.133 nan 8.300 nan 0.000 0.606 81 D N 0.188 120.549 120.400 -0.064 0.000 2.355 81 D HA -0.028 4.611 4.640 -0.003 0.000 0.233 81 D C 0.912 177.160 176.300 -0.087 0.000 0.997 81 D CA 0.505 54.432 54.000 -0.121 0.000 0.920 81 D CB -0.005 40.743 40.800 -0.086 0.000 1.063 81 D HN 0.230 nan 8.370 nan 0.000 0.465 85 E N 0.881 121.079 120.200 -0.003 0.000 2.042 85 E HA 0.015 4.363 4.350 -0.003 0.000 0.189 85 E C 1.730 178.360 176.600 0.049 0.000 0.974 85 E CA 0.916 57.324 56.400 0.013 0.000 0.806 85 E CB 0.022 29.712 29.700 -0.016 0.000 0.769 85 E HN 0.340 nan 8.360 nan 0.000 0.451 86 A N 1.066 123.919 122.820 0.056 0.000 2.148 86 A HA -0.227 4.091 4.320 -0.003 0.000 0.222 86 A C 1.844 179.491 177.584 0.106 0.000 1.161 86 A CA 1.198 53.273 52.037 0.062 0.000 0.662 86 A CB -0.693 18.344 19.000 0.063 0.000 0.799 86 A HN 0.296 nan 8.150 nan 0.000 0.466 87 F N 0.615 120.566 119.950 0.001 0.000 2.118 87 F HA -0.082 4.443 4.527 -0.003 0.000 0.293 87 F C 2.383 178.190 175.800 0.012 0.000 1.102 87 F CA 1.873 59.886 58.000 0.021 0.000 1.247 87 F CB -0.558 38.463 39.000 0.035 0.000 1.017 87 F HN 0.126 nan 8.300 nan 0.000 0.475 88 V N -1.308 118.528 119.914 -0.129 0.000 2.594 88 V HA -0.165 3.953 4.120 -0.003 0.000 0.253 88 V C 1.861 177.850 176.094 -0.175 0.000 1.069 88 V CA 2.029 64.201 62.300 -0.214 0.000 1.082 88 V CB -1.032 30.751 31.823 -0.066 0.000 0.680 88 V HN 0.384 nan 8.190 nan 0.000 0.469 89 E N 0.142 120.282 120.200 -0.101 0.000 2.527 89 E HA -0.026 4.322 4.350 -0.003 0.000 0.204 89 E C 1.111 177.654 176.600 -0.094 0.000 1.132 89 E CA 0.951 57.306 56.400 -0.073 0.000 0.905 89 E CB 0.315 29.995 29.700 -0.034 0.000 0.875 89 E HN 0.708 nan 8.360 nan 0.000 0.548 90 V N -1.208 118.606 119.914 -0.167 0.000 3.309 90 V HA 0.131 4.250 4.120 -0.003 0.000 0.268 90 V C 1.336 177.312 176.094 -0.196 0.000 1.631 90 V CA -0.167 62.041 62.300 -0.155 0.000 1.018 90 V CB 0.348 32.091 31.823 -0.133 0.000 0.841 90 V HN 0.036 nan 8.190 nan 0.000 0.418 91 R N 1.079 121.404 120.500 -0.291 0.000 2.509 91 R HA 0.188 4.526 4.340 -0.003 0.000 0.300 91 R C 1.289 177.495 176.300 -0.157 0.000 0.985 91 R CA -0.173 55.776 56.100 -0.251 0.000 1.092 91 R CB 0.395 30.451 30.300 -0.406 0.000 1.237 91 R HN 0.451 nan 8.270 nan 0.000 0.546 92 K N 0.130 120.454 120.400 -0.127 0.000 2.632 92 K HA -0.340 3.978 4.320 -0.003 0.000 0.186 92 K C 1.523 178.082 176.600 -0.067 0.000 0.727 92 K CA 2.277 58.514 56.287 -0.083 0.000 0.898 92 K CB -1.976 30.488 32.500 -0.060 0.000 0.632 92 K HN 0.266 nan 8.250 nan 0.000 0.840 93 G N 1.570 110.340 108.800 -0.050 0.000 2.599 93 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.219 93 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.219 93 G C 1.557 176.437 174.900 -0.034 0.000 1.193 93 G CA 2.108 47.188 45.100 -0.034 0.000 0.778 93 G HN 0.574 nan 8.290 nan 0.000 0.589 94 K N 1.030 121.404 120.400 -0.043 0.000 2.365 94 K HA 0.368 4.686 4.320 -0.003 0.000 0.199 94 K C 1.411 177.975 176.600 -0.060 0.000 1.045 94 K CA 0.443 56.709 56.287 -0.035 0.000 0.962 94 K CB -0.176 32.309 32.500 -0.025 0.000 0.759 94 K HN 0.351 nan 8.250 nan 0.000 0.469 95 A N 1.494 124.248 122.820 -0.109 0.000 2.545 95 A HA 0.167 4.485 4.320 -0.003 0.000 0.253 95 A C -0.344 177.208 177.584 -0.052 0.000 1.074 95 A CA 0.543 52.495 52.037 -0.142 0.000 0.760 95 A CB -0.176 18.737 19.000 -0.145 0.000 1.005 95 A HN 0.173 nan 8.150 nan 0.000 0.506 96 T N 4.045 118.599 114.554 -0.001 0.000 3.509 96 T HA 0.178 4.526 4.350 -0.003 0.000 0.330 96 T C 0.906 175.638 174.700 0.053 0.000 0.851 96 T CA -0.500 61.616 62.100 0.026 0.000 1.057 96 T CB 0.565 69.452 68.868 0.031 0.000 1.023 96 T HN 0.559 nan 8.240 nan 0.000 0.470 97 L N 2.049 123.286 121.223 0.024 0.000 2.151 97 L HA -0.190 4.149 4.340 -0.003 0.000 0.215 97 L C 2.441 179.305 176.870 -0.010 0.000 1.084 97 L CA 1.727 56.569 54.840 0.005 0.000 0.764 97 L CB 0.030 42.074 42.059 -0.026 0.000 0.891 97 L HN 0.619 nan 8.230 nan 0.000 0.435 98 E N -0.498 119.703 120.200 0.002 0.000 2.152 98 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 98 E C 1.599 178.207 176.600 0.013 0.000 0.983 98 E CA 1.223 57.623 56.400 -0.001 0.000 0.818 98 E CB -0.031 29.671 29.700 0.003 0.000 0.758 98 E HN 0.653 nan 8.360 nan 0.000 0.467 99 D N 1.042 121.465 120.400 0.039 0.000 2.106 99 D HA -0.068 4.571 4.640 -0.003 0.000 0.203 99 D C 1.971 178.296 176.300 0.042 0.000 0.977 99 D CA 1.313 55.344 54.000 0.052 0.000 0.844 99 D CB -0.590 40.270 40.800 0.099 0.000 1.002 99 D HN 0.081 nan 8.370 nan 0.000 0.461 100 A N 1.087 123.976 122.820 0.115 0.000 1.971 100 A HA -0.303 4.016 4.320 -0.003 0.000 0.222 100 A C 1.916 179.464 177.584 -0.061 0.000 1.182 100 A CA 2.474 54.537 52.037 0.043 0.000 0.649 100 A CB -0.962 18.180 19.000 0.237 0.000 0.818 100 A HN 0.276 nan 8.150 nan 0.000 0.458 101 D N -1.163 119.195 120.400 -0.069 0.000 2.264 101 D HA -0.061 4.578 4.640 -0.003 0.000 0.208 101 D C 1.152 177.571 176.300 0.198 0.000 0.966 101 D CA 1.212 55.179 54.000 -0.054 0.000 0.864 101 D CB 0.030 40.777 40.800 -0.088 0.000 0.933 101 D HN 0.550 nan 8.370 nan 0.000 0.499 105 R N 1.129 121.657 120.500 0.046 0.000 2.080 105 R HA 0.031 4.369 4.340 -0.003 0.000 0.222 105 R C 0.964 177.243 176.300 -0.036 0.000 1.107 105 R CA 0.640 56.713 56.100 -0.045 0.000 0.980 105 R CB 0.254 30.544 30.300 -0.015 0.000 0.879 105 R HN 0.243 nan 8.270 nan 0.000 0.439 106 D N 0.810 121.208 120.400 -0.004 0.000 2.451 106 D HA -0.067 4.571 4.640 -0.003 0.000 0.254 106 D C 1.305 177.635 176.300 0.051 0.000 1.204 106 D CA 0.084 54.096 54.000 0.019 0.000 0.896 106 D CB 1.194 42.032 40.800 0.063 0.000 1.136 106 D HN 0.037 nan 8.370 nan 0.000 0.499 107 V N 4.066 123.958 119.914 -0.037 0.000 2.418 107 V HA -0.328 3.790 4.120 -0.003 0.000 0.258 107 V C 2.128 178.222 176.094 -0.001 0.000 1.088 107 V CA 1.655 63.920 62.300 -0.057 0.000 1.091 107 V CB -0.709 31.061 31.823 -0.088 0.000 0.669 107 V HN 0.589 nan 8.190 nan 0.000 0.461 108 N N -0.741 117.931 118.700 -0.047 0.000 2.173 108 N HA -0.088 4.650 4.740 -0.003 0.000 0.184 108 N C 1.862 177.354 175.510 -0.030 0.000 1.025 108 N CA 1.679 54.685 53.050 -0.072 0.000 0.852 108 N CB -0.393 37.996 38.487 -0.163 0.000 0.998 108 N HN 0.561 nan 8.380 nan 0.000 0.427 109 Y N 0.778 121.060 120.300 -0.029 0.000 2.097 109 Y HA -0.212 4.336 4.550 -0.003 0.000 0.282 109 Y C 2.316 178.217 175.900 0.001 0.000 1.152 109 Y CA 1.320 59.400 58.100 -0.033 0.000 1.136 109 Y CB -0.743 37.657 38.460 -0.100 0.000 0.975 109 Y HN -0.016 nan 8.280 nan 0.000 0.498 110 F N 0.284 120.264 119.950 0.050 0.000 2.063 110 F HA -0.253 4.273 4.527 -0.003 0.000 0.298 110 F C 2.382 178.156 175.800 -0.044 0.000 1.109 110 F CA 1.915 59.902 58.000 -0.022 0.000 1.212 110 F CB -0.947 37.993 39.000 -0.101 0.000 0.973 110 F HN 0.028 nan 8.300 nan 0.000 0.480 111 G N 0.376 109.323 108.800 0.244 0.000 2.514 111 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.217 111 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.217 111 G C 0.900 175.795 174.900 -0.008 0.000 1.198 111 G CA 1.124 46.288 45.100 0.107 0.000 0.780 111 G HN 0.307 nan 8.290 nan 0.000 0.565 115 V N 0.781 120.668 119.914 -0.046 0.000 2.379 115 V HA -0.056 4.063 4.120 -0.003 0.000 0.243 115 V C 1.460 177.539 176.094 -0.025 0.000 1.035 115 V CA 1.372 63.650 62.300 -0.037 0.000 1.035 115 V CB -0.101 31.693 31.823 -0.048 0.000 0.673 115 V HN 0.246 nan 8.190 nan 0.000 0.457 119 L N 0.625 121.851 121.223 0.005 0.000 2.558 119 L HA 0.576 4.915 4.340 -0.003 0.000 0.225 119 L C 1.047 177.922 176.870 0.008 0.000 1.128 119 L CA 0.967 55.817 54.840 0.017 0.000 0.868 119 L CB 0.322 42.400 42.059 0.031 0.000 1.006 119 L HN 0.363 nan 8.230 nan 0.000 0.454 120 A N -1.311 121.504 122.820 -0.008 0.000 2.555 120 A HA 0.291 4.610 4.320 -0.003 0.000 0.297 120 A C -0.355 177.211 177.584 -0.032 0.000 1.060 120 A CA -0.646 51.380 52.037 -0.018 0.000 0.710 120 A CB 0.815 19.801 19.000 -0.023 0.000 1.282 120 A HN -0.003 nan 8.150 nan 0.000 0.399 121 D N 0.868 121.246 120.400 -0.037 0.000 2.224 121 D HA 0.235 4.874 4.640 -0.003 0.000 0.205 121 D C 0.991 177.256 176.300 -0.059 0.000 0.965 121 D CA 2.138 56.112 54.000 -0.043 0.000 0.852 121 D CB 0.467 41.243 40.800 -0.041 0.000 0.947 121 D HN 0.956 nan 8.370 nan 0.000 0.494 125 S N 1.990 117.690 115.700 0.001 0.000 2.752 125 S HA 0.862 5.331 4.470 -0.003 0.000 0.284 125 S C 0.503 175.158 174.600 0.091 0.000 1.189 125 S CA 0.683 58.925 58.200 0.070 0.000 0.835 125 S CB 1.822 65.045 63.200 0.038 0.000 1.192 125 S HN 2.652 nan 8.310 nan 0.000 0.506 126 G N 0.107 108.994 108.800 0.145 0.000 2.148 126 G HA2 -0.044 3.915 3.960 -0.003 0.000 0.203 126 G HA3 -0.044 3.915 3.960 -0.003 0.000 0.203 126 G C 0.642 175.597 174.900 0.092 0.000 0.993 126 G CA 0.424 45.601 45.100 0.128 0.000 0.661 126 G HN 1.385 nan 8.290 nan 0.000 0.518 127 A N -0.665 122.208 122.820 0.087 0.000 2.251 127 A HA 0.707 5.025 4.320 -0.003 0.000 0.209 127 A C 1.674 179.243 177.584 -0.025 0.000 1.187 127 A CA 1.431 53.493 52.037 0.043 0.000 0.823 127 A CB -0.009 19.027 19.000 0.059 0.000 0.846 127 A HN 0.879 nan 8.150 nan 0.000 0.486 128 I N -1.727 118.782 120.570 -0.101 0.000 4.665 128 I HA 0.155 4.323 4.170 -0.003 0.000 0.360 128 I C -0.397 175.392 176.117 -0.548 0.000 1.259 128 I CA -0.200 60.917 61.300 -0.305 0.000 1.301 128 I CB 0.475 38.246 38.000 -0.382 0.000 1.746 128 I HN 0.210 nan 8.210 nan 0.000 0.598 129 H N 0.258 119.346 119.070 0.029 0.000 2.855 129 H HA 0.470 5.024 4.556 -0.002 0.000 0.363 129 H C -0.049 175.297 175.328 0.030 0.000 1.185 129 H CA -0.489 55.577 56.048 0.029 0.000 1.174 129 H CB 1.896 31.676 29.762 0.029 0.000 1.857 129 H HN -0.012 nan 8.280 nan 0.000 0.565 130 S N -0.313 115.484 115.700 0.163 0.000 2.600 130 S HA 0.023 4.491 4.470 -0.003 0.000 0.265 130 S C 0.990 175.646 174.600 0.092 0.000 1.325 130 S CA -0.087 58.173 58.200 0.100 0.000 1.002 130 S CB 0.742 63.992 63.200 0.084 0.000 0.921 130 S HN 0.620 nan 8.310 nan 0.000 0.554 131 T N 1.663 116.257 114.554 0.067 0.000 2.788 131 T HA -0.058 4.290 4.350 -0.003 0.000 0.268 131 T C 2.179 176.902 174.700 0.039 0.000 1.044 131 T CA 1.410 63.540 62.100 0.050 0.000 1.139 131 T CB -0.933 67.963 68.868 0.045 0.000 0.867 131 T HN 0.825 nan 8.240 nan 0.000 0.454 132 A N 2.255 125.102 122.820 0.045 0.000 1.940 132 A HA -0.172 4.147 4.320 -0.003 0.000 0.219 132 A C 1.906 179.508 177.584 0.030 0.000 1.176 132 A CA 1.726 53.786 52.037 0.039 0.000 0.631 132 A CB -0.657 18.373 19.000 0.050 0.000 0.814 132 A HN 0.352 nan 8.150 nan 0.000 0.446 133 D N -1.206 119.221 120.400 0.044 0.000 2.392 133 D HA 0.011 4.649 4.640 -0.003 0.000 0.228 133 D C 1.292 177.562 176.300 -0.049 0.000 1.003 133 D CA 1.361 55.373 54.000 0.021 0.000 0.917 133 D CB 0.029 40.858 40.800 0.050 0.000 0.890 133 D HN 0.461 nan 8.370 nan 0.000 0.532 134 T N -1.260 113.272 114.554 -0.037 0.000 3.075 134 T HA 0.032 4.380 4.350 -0.003 0.000 0.251 134 T C 1.773 176.426 174.700 -0.079 0.000 0.979 134 T CA -0.206 61.852 62.100 -0.069 0.000 1.033 134 T CB 0.169 69.022 68.868 -0.026 0.000 1.104 134 T HN -0.077 nan 8.240 nan 0.000 0.473 135 V N 1.875 121.763 119.914 -0.043 0.000 2.809 135 V HA -0.001 4.118 4.120 -0.003 0.000 0.256 135 V C 2.494 178.559 176.094 -0.047 0.000 1.080 135 V CA 1.766 64.043 62.300 -0.039 0.000 1.102 135 V CB -0.340 31.476 31.823 -0.013 0.000 0.705 135 V HN 0.248 nan 8.190 nan 0.000 0.475 136 R N 0.256 120.724 120.500 -0.053 0.000 2.055 136 R HA -0.029 4.310 4.340 -0.003 0.000 0.228 136 R C -0.118 176.113 176.300 -0.115 0.000 1.143 136 R CA 1.755 57.831 56.100 -0.040 0.000 0.945 136 R CB -1.147 29.163 30.300 0.017 0.000 0.841 136 R HN 0.422 nan 8.270 nan 0.000 0.429 137 P HA -0.092 nan 4.420 nan 0.000 0.215 137 P C 0.704 177.864 177.300 -0.233 0.000 1.153 137 P CA 1.929 64.693 63.100 -0.560 0.000 0.853 137 P CB -0.069 30.997 31.700 -1.055 0.000 0.788 138 A N -0.669 122.044 122.820 -0.178 0.000 1.940 138 A HA -0.182 4.137 4.320 -0.003 0.000 0.219 138 A C 2.177 179.727 177.584 -0.056 0.000 1.176 138 A CA 1.521 53.498 52.037 -0.100 0.000 0.631 138 A CB -1.623 17.326 19.000 -0.086 0.000 0.814 138 A HN 0.142 nan 8.150 nan 0.000 0.446 139 L N -1.308 119.888 121.223 -0.045 0.000 2.179 139 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 139 L C 2.835 179.707 176.870 0.002 0.000 1.096 139 L CA 1.010 55.840 54.840 -0.016 0.000 0.779 139 L CB -0.501 41.554 42.059 -0.006 0.000 0.922 139 L HN 0.516 nan 8.230 nan 0.000 0.443 140 Q N -0.110 119.701 119.800 0.018 0.000 1.994 140 Q HA -0.135 4.204 4.340 -0.003 0.000 0.198 140 Q C 2.104 178.134 176.000 0.050 0.000 0.976 140 Q CA 1.181 57.018 55.803 0.056 0.000 0.828 140 Q CB -0.002 28.824 28.738 0.147 0.000 0.894 140 Q HN 0.298 nan 8.270 nan 0.000 0.432 141 I N 0.872 121.488 120.570 0.076 0.000 2.146 141 I HA -0.146 4.023 4.170 -0.003 0.000 0.231 141 I C 1.391 177.523 176.117 0.025 0.000 1.063 141 I CA 0.945 62.293 61.300 0.080 0.000 1.340 141 I CB -0.453 37.622 38.000 0.125 0.000 1.100 141 I HN 0.074 nan 8.210 nan 0.000 0.403 142 I N 0.194 120.767 120.570 0.005 0.000 3.004 142 I HA 0.098 4.267 4.170 -0.003 0.000 0.287 142 I C 0.339 176.449 176.117 -0.011 0.000 1.144 142 I CA 0.179 61.473 61.300 -0.010 0.000 1.353 142 I CB 0.273 38.258 38.000 -0.024 0.000 1.417 142 I HN 0.204 nan 8.210 nan 0.000 0.602 143 K N 0.521 120.913 120.400 -0.013 0.000 2.250 143 K HA 0.381 4.700 4.320 -0.003 0.000 0.261 143 K C -0.828 175.764 176.600 -0.013 0.000 1.047 143 K CA -0.835 55.445 56.287 -0.012 0.000 0.884 143 K CB 1.178 33.672 32.500 -0.009 0.000 1.476 143 K HN 0.701 nan 8.250 nan 0.000 0.445 144 T N -0.113 114.435 114.554 -0.010 0.000 2.903 144 T HA 0.109 4.457 4.350 -0.003 0.000 0.314 144 T C 0.259 174.953 174.700 -0.010 0.000 1.078 144 T CA -0.250 61.845 62.100 -0.009 0.000 1.114 144 T CB 0.366 69.231 68.868 -0.005 0.000 0.987 144 T HN 0.292 nan 8.240 nan 0.000 0.548 145 K N 2.669 123.063 120.400 -0.011 0.000 2.230 145 K HA 0.120 4.439 4.320 -0.003 0.000 0.253 145 K C -1.472 175.122 176.600 -0.009 0.000 1.008 145 K CA -1.557 54.723 56.287 -0.011 0.000 0.910 145 K CB 0.080 32.573 32.500 -0.012 0.000 0.994 145 K HN 0.374 nan 8.250 nan 0.000 0.495 146 P HA -0.179 nan 4.420 nan 0.000 0.216 146 P C 0.937 178.233 177.300 -0.006 0.000 1.153 146 P CA 1.409 64.504 63.100 -0.008 0.000 0.858 146 P CB 0.136 31.830 31.700 -0.009 0.000 0.789 147 G N -2.193 106.603 108.800 -0.006 0.000 2.623 147 G HA2 0.055 4.014 3.960 -0.003 0.000 0.214 147 G HA3 0.055 4.014 3.960 -0.003 0.000 0.214 147 G C 0.435 175.334 174.900 -0.002 0.000 1.138 147 G CA 0.208 45.306 45.100 -0.004 0.000 0.794 147 G HN 0.177 nan 8.290 nan 0.000 0.535 148 I N 0.075 120.644 120.570 -0.002 0.000 2.607 148 I HA 0.324 4.492 4.170 -0.003 0.000 0.305 148 I C 1.209 177.327 176.117 0.001 0.000 0.995 148 I CA -0.489 60.812 61.300 0.001 0.000 1.148 148 I CB 2.301 40.302 38.000 0.002 0.000 1.323 148 I HN -0.013 nan 8.210 nan 0.000 0.461 149 S N 3.198 118.900 115.700 0.004 0.000 2.506 149 S HA 0.405 4.873 4.470 -0.003 0.000 0.219 149 S C 0.731 175.335 174.600 0.007 0.000 1.031 149 S CA -0.164 58.039 58.200 0.005 0.000 0.911 149 S CB 0.300 63.504 63.200 0.006 0.000 0.812 149 S HN 0.584 nan 8.310 nan 0.000 0.497 150 R N 1.144 121.650 120.500 0.009 0.000 2.725 150 R HA 0.520 4.858 4.340 -0.003 0.000 0.277 150 R C -1.071 175.236 176.300 0.011 0.000 0.987 150 R CA -0.410 55.696 56.100 0.011 0.000 0.901 150 R CB 2.000 32.310 30.300 0.017 0.000 1.207 150 R HN 0.314 nan 8.270 nan 0.000 0.463 151 T N -0.119 114.440 114.554 0.008 0.000 2.849 151 T HA 0.500 4.849 4.350 -0.003 0.000 0.284 151 T C 0.131 174.839 174.700 0.012 0.000 1.004 151 T CA -0.754 61.349 62.100 0.005 0.000 1.021 151 T CB 1.232 70.098 68.868 -0.004 0.000 1.013 151 T HN 0.637 nan 8.240 nan 0.000 0.527 152 S N -1.140 114.566 115.700 0.009 0.000 2.579 152 S HA 0.730 5.199 4.470 -0.003 0.000 0.272 152 S C -0.544 174.053 174.600 -0.005 0.000 1.141 152 S CA -1.150 57.061 58.200 0.018 0.000 0.843 152 S CB 1.643 64.867 63.200 0.040 0.000 1.122 152 S HN 1.154 nan 8.310 nan 0.000 0.468 153 G N 0.377 109.169 108.800 -0.013 0.000 2.468 153 G HA2 0.569 4.527 3.960 -0.003 0.000 0.315 153 G HA3 0.569 4.527 3.960 -0.003 0.000 0.315 153 G C -0.822 174.016 174.900 -0.105 0.000 1.203 153 G CA -0.658 44.386 45.100 -0.094 0.000 0.962 153 G HN 0.924 nan 8.290 nan 0.000 0.476 154 V N 3.444 123.287 119.914 -0.119 0.000 2.617 154 V HA 0.791 4.909 4.120 -0.003 0.000 0.298 154 V C -1.079 174.859 176.094 -0.260 0.000 1.048 154 V CA -0.956 61.321 62.300 -0.039 0.000 0.964 154 V CB 1.294 33.168 31.823 0.086 0.000 1.004 154 V HN 0.474 nan 8.190 nan 0.000 0.466 155 F N 6.128 126.056 119.950 -0.036 0.000 2.449 155 F HA 0.478 5.003 4.527 -0.002 0.000 0.342 155 F C 0.087 175.796 175.800 -0.151 0.000 1.127 155 F CA -0.606 57.298 58.000 -0.161 0.000 0.975 155 F CB 1.732 40.525 39.000 -0.346 0.000 1.146 155 F HN 0.389 nan 8.300 nan 0.000 0.444 159 R N 2.862 123.265 120.500 -0.162 0.000 2.734 159 R HA 0.147 4.485 4.340 -0.003 0.000 0.268 159 R C 0.510 176.671 176.300 -0.233 0.000 1.785 159 R CA -0.182 55.664 56.100 -0.424 0.000 1.461 159 R CB 0.346 29.924 30.300 -1.202 0.000 1.308 159 R HN 0.866 nan 8.270 nan 0.000 0.586 160 E N 1.120 121.244 120.200 -0.126 0.000 2.097 160 E HA -0.257 4.091 4.350 -0.003 0.000 0.196 160 E C 0.340 176.900 176.600 -0.068 0.000 1.000 160 E CA 1.960 58.317 56.400 -0.071 0.000 0.804 160 E CB -0.162 29.520 29.700 -0.031 0.000 0.740 160 E HN 0.461 nan 8.360 nan 0.000 0.454 161 N N 0.301 118.952 118.700 -0.082 0.000 2.513 161 N HA -0.094 4.645 4.740 -0.003 0.000 0.187 161 N C 0.730 176.208 175.510 -0.053 0.000 1.056 161 N CA 1.683 54.697 53.050 -0.060 0.000 0.907 161 N CB -0.065 38.383 38.487 -0.065 0.000 0.954 161 N HN 0.213 nan 8.380 nan 0.000 0.445 162 T N -1.526 112.983 114.554 -0.074 0.000 3.040 162 T HA 0.185 4.534 4.350 -0.003 0.000 0.266 162 T C 0.304 175.001 174.700 -0.004 0.000 1.005 162 T CA -0.283 61.797 62.100 -0.033 0.000 0.906 162 T CB 0.228 69.068 68.868 -0.047 0.000 1.082 162 T HN 0.035 nan 8.240 nan 0.000 0.531 163 S N 1.695 117.381 115.700 -0.024 0.000 3.698 163 S HA -0.148 4.320 4.470 -0.003 0.000 0.338 163 S C -0.176 174.421 174.600 -0.005 0.000 1.089 163 S CA 0.553 58.749 58.200 -0.006 0.000 0.991 163 S CB -1.349 61.861 63.200 0.016 0.000 0.909 163 S HN 0.703 nan 8.310 nan 0.000 0.485 164 E N 0.259 120.429 120.200 -0.050 0.000 2.176 164 E HA 0.627 4.975 4.350 -0.003 0.000 0.267 164 E C -0.144 176.285 176.600 -0.285 0.000 0.893 164 E CA -0.709 55.606 56.400 -0.142 0.000 0.761 164 E CB 1.569 31.283 29.700 0.023 0.000 1.133 164 E HN 0.279 nan 8.360 nan 0.000 0.409 165 R N 3.334 123.568 120.500 -0.445 0.000 2.502 165 R HA 0.378 4.716 4.340 -0.003 0.000 0.298 165 R C -1.797 174.378 176.300 -0.208 0.000 1.018 165 R CA -0.216 55.727 56.100 -0.260 0.000 0.899 165 R CB 0.701 30.963 30.300 -0.064 0.000 1.181 165 R HN 0.545 nan 8.270 nan 0.000 0.444 166 Y N 2.186 122.619 120.300 0.222 0.000 2.662 166 Y HA 0.672 5.221 4.550 -0.003 0.000 0.335 166 Y C -0.365 175.665 175.900 0.218 0.000 1.066 166 Y CA -1.506 56.777 58.100 0.305 0.000 1.116 166 Y CB 2.335 41.069 38.460 0.456 0.000 1.308 166 Y HN 0.257 nan 8.280 nan 0.000 0.502 167 V N -0.974 119.304 119.914 0.607 0.000 2.709 167 V HA 0.571 4.690 4.120 -0.003 0.000 0.308 167 V C -1.259 175.371 176.094 0.893 0.000 1.062 167 V CA -1.188 61.407 62.300 0.491 0.000 0.901 167 V CB 1.774 33.808 31.823 0.351 0.000 1.003 167 V HN 0.646 nan 8.190 nan 0.000 0.425 168 F N 1.582 121.745 119.950 0.355 0.000 2.480 168 F HA 0.731 5.256 4.527 -0.003 0.000 0.329 168 F C 0.964 176.973 175.800 0.348 0.000 1.091 168 F CA -1.159 57.103 58.000 0.437 0.000 0.972 168 F CB 2.230 41.444 39.000 0.358 0.000 1.150 168 F HN 0.774 nan 8.300 nan 0.000 0.467 169 A N 2.912 126.071 122.820 0.565 0.000 2.752 169 A HA 0.078 4.396 4.320 -0.003 0.000 0.292 169 A C -0.090 177.652 177.584 0.264 0.000 1.597 169 A CA 0.026 52.299 52.037 0.393 0.000 1.241 169 A CB -1.105 18.162 19.000 0.445 0.000 1.061 169 A HN 0.806 nan 8.150 nan 0.000 0.576 170 D N 0.723 121.233 120.400 0.185 0.000 3.666 170 D HA -0.176 4.463 4.640 -0.003 0.000 0.220 170 D C 0.169 176.536 176.300 0.112 0.000 1.105 170 D CA 1.024 55.097 54.000 0.122 0.000 1.111 170 D CB -1.054 39.806 40.800 0.100 0.000 0.790 170 D HN 0.529 nan 8.370 nan 0.000 0.389 171 C N 2.516 121.899 119.300 0.139 0.000 2.742 171 C HA 0.765 5.224 4.460 -0.003 0.000 0.283 171 C C 1.498 176.605 174.990 0.196 0.000 1.451 171 C CA 0.221 59.329 59.018 0.149 0.000 1.785 171 C CB -0.798 27.062 27.740 0.200 0.000 2.664 171 C HN 0.678 nan 8.230 nan 0.000 0.544 172 A N -0.539 122.354 122.820 0.122 0.000 1.827 172 A HA 0.366 4.684 4.320 -0.003 0.000 0.196 172 A C 1.109 178.731 177.584 0.064 0.000 1.833 172 A CA 0.371 52.469 52.037 0.102 0.000 1.363 172 A CB -0.168 18.873 19.000 0.069 0.000 1.439 172 A HN 0.215 nan 8.150 nan 0.000 0.391 173 I N 0.877 121.476 120.570 0.048 0.000 2.834 173 I HA 0.133 4.301 4.170 -0.003 0.000 0.239 173 I C 0.176 176.318 176.117 0.042 0.000 1.073 173 I CA 0.446 61.769 61.300 0.038 0.000 1.459 173 I CB -0.311 37.703 38.000 0.024 0.000 1.288 173 I HN 0.124 nan 8.210 nan 0.000 0.455 174 N N 2.313 121.040 118.700 0.045 0.000 2.406 174 N HA 0.058 4.797 4.740 -0.003 0.000 0.265 174 N C 1.021 176.561 175.510 0.049 0.000 1.203 174 N CA 0.088 53.165 53.050 0.045 0.000 0.945 174 N CB 1.154 39.669 38.487 0.047 0.000 1.165 174 N HN 0.098 nan 8.380 nan 0.000 0.485 175 I N 1.103 121.699 120.570 0.044 0.000 2.087 175 I HA -0.249 3.919 4.170 -0.003 0.000 0.240 175 I C 1.058 177.204 176.117 0.048 0.000 1.054 175 I CA 1.702 63.028 61.300 0.044 0.000 1.311 175 I CB -0.145 37.877 38.000 0.037 0.000 1.024 175 I HN 0.443 nan 8.210 nan 0.000 0.402 176 D N -0.297 120.130 120.400 0.046 0.000 2.328 176 D HA 0.285 4.923 4.640 -0.003 0.000 0.243 176 D C -2.586 173.741 176.300 0.046 0.000 1.324 176 D CA -1.682 52.347 54.000 0.049 0.000 0.966 176 D CB 1.227 42.053 40.800 0.045 0.000 1.324 176 D HN -0.117 nan 8.370 nan 0.000 0.549 177 P HA 0.150 nan 4.420 nan 0.000 0.269 177 P C -0.196 177.127 177.300 0.037 0.000 1.209 177 P CA -0.043 63.084 63.100 0.045 0.000 0.776 177 P CB 0.764 32.496 31.700 0.053 0.000 0.876 178 T N 1.569 116.141 114.554 0.030 0.000 2.909 178 T HA 0.268 4.617 4.350 -0.003 0.000 0.289 178 T C 1.558 176.270 174.700 0.021 0.000 1.005 178 T CA 0.174 62.289 62.100 0.024 0.000 1.084 178 T CB 0.968 69.848 68.868 0.020 0.000 0.975 178 T HN 0.382 nan 8.240 nan 0.000 0.509 179 A N 2.355 125.185 122.820 0.015 0.000 1.958 179 A HA -0.181 4.137 4.320 -0.003 0.000 0.221 179 A C 2.297 179.887 177.584 0.010 0.000 1.178 179 A CA 1.486 53.529 52.037 0.010 0.000 0.642 179 A CB -0.519 18.483 19.000 0.004 0.000 0.816 179 A HN 0.731 nan 8.150 nan 0.000 0.453 180 Q N -0.304 119.503 119.800 0.010 0.000 1.993 180 Q HA -0.192 4.147 4.340 -0.003 0.000 0.202 180 Q C 2.034 178.042 176.000 0.013 0.000 0.984 180 Q CA 2.058 57.866 55.803 0.009 0.000 0.837 180 Q CB -0.421 28.322 28.738 0.008 0.000 0.902 180 Q HN 0.853 nan 8.270 nan 0.000 0.423 181 E N 0.323 120.533 120.200 0.017 0.000 2.085 181 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 181 E C 2.066 178.682 176.600 0.027 0.000 0.994 181 E CA 0.816 57.230 56.400 0.022 0.000 0.801 181 E CB -0.212 29.503 29.700 0.025 0.000 0.743 181 E HN 0.096 nan 8.360 nan 0.000 0.453 182 L N 1.096 122.336 121.223 0.029 0.000 2.079 182 L HA -0.181 4.158 4.340 -0.003 0.000 0.210 182 L C 2.231 179.117 176.870 0.027 0.000 1.081 182 L CA 1.979 56.839 54.840 0.035 0.000 0.752 182 L CB -0.605 41.473 42.059 0.030 0.000 0.896 182 L HN 0.079 nan 8.230 nan 0.000 0.433 183 A N -1.181 121.649 122.820 0.017 0.000 1.929 183 A HA -0.162 4.157 4.320 -0.003 0.000 0.216 183 A C 2.122 179.714 177.584 0.014 0.000 1.176 183 A CA 1.425 53.468 52.037 0.010 0.000 0.628 183 A CB -0.471 18.531 19.000 0.004 0.000 0.816 183 A HN 0.574 nan 8.150 nan 0.000 0.444 184 E N -0.131 120.079 120.200 0.016 0.000 2.051 184 E HA -0.158 4.191 4.350 -0.003 0.000 0.192 184 E C 1.885 178.499 176.600 0.024 0.000 0.991 184 E CA 1.207 57.616 56.400 0.016 0.000 0.799 184 E CB -0.343 29.366 29.700 0.015 0.000 0.748 184 E HN 0.662 nan 8.360 nan 0.000 0.449 185 I N 1.374 121.964 120.570 0.033 0.000 2.194 185 I HA -0.327 3.842 4.170 -0.003 0.000 0.246 185 I C 2.579 178.727 176.117 0.053 0.000 1.093 185 I CA 1.122 62.451 61.300 0.047 0.000 1.355 185 I CB -0.315 37.722 38.000 0.062 0.000 1.046 185 I HN 0.102 nan 8.210 nan 0.000 0.413 186 A N 0.244 123.090 122.820 0.043 0.000 1.858 186 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 186 A C 2.383 179.984 177.584 0.029 0.000 1.190 186 A CA 1.790 53.849 52.037 0.037 0.000 0.617 186 A CB -1.024 17.987 19.000 0.018 0.000 0.827 186 A HN 0.229 nan 8.150 nan 0.000 0.443 187 V N 1.117 121.042 119.914 0.019 0.000 2.392 187 V HA -0.254 3.864 4.120 -0.003 0.000 0.249 187 V C 2.478 178.583 176.094 0.019 0.000 1.059 187 V CA 2.125 64.433 62.300 0.014 0.000 1.051 187 V CB -0.996 30.831 31.823 0.007 0.000 0.658 187 V HN 0.614 nan 8.190 nan 0.000 0.455 188 N N 0.205 118.920 118.700 0.025 0.000 2.106 188 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 188 N C 1.942 177.476 175.510 0.040 0.000 1.029 188 N CA 2.073 55.138 53.050 0.026 0.000 0.848 188 N CB -0.284 38.219 38.487 0.027 0.000 1.007 188 N HN 0.455 nan 8.380 nan 0.000 0.423 189 T N 1.109 115.699 114.554 0.059 0.000 2.665 189 T HA -0.130 4.219 4.350 -0.003 0.000 0.268 189 T C 1.863 176.614 174.700 0.084 0.000 1.035 189 T CA 1.638 63.791 62.100 0.089 0.000 1.151 189 T CB -0.510 68.426 68.868 0.114 0.000 0.862 189 T HN 0.403 nan 8.240 nan 0.000 0.438 190 A N 1.042 123.897 122.820 0.059 0.000 2.024 190 A HA -0.156 4.163 4.320 -0.003 0.000 0.220 190 A C 2.188 179.796 177.584 0.039 0.000 1.164 190 A CA 2.012 54.078 52.037 0.048 0.000 0.643 190 A CB -0.500 18.515 19.000 0.025 0.000 0.806 190 A HN 0.461 nan 8.150 nan 0.000 0.451 191 E N -0.660 119.557 120.200 0.027 0.000 2.112 191 E HA -0.058 4.291 4.350 -0.003 0.000 0.190 191 E C 2.042 178.642 176.600 0.000 0.000 0.979 191 E CA 1.713 58.117 56.400 0.006 0.000 0.814 191 E CB -0.499 29.199 29.700 -0.003 0.000 0.762 191 E HN 0.464 nan 8.360 nan 0.000 0.460 192 T N 0.219 114.788 114.554 0.026 0.000 2.737 192 T HA -0.095 4.253 4.350 -0.003 0.000 0.265 192 T C 1.802 176.551 174.700 0.082 0.000 1.038 192 T CA 1.510 63.626 62.100 0.027 0.000 1.144 192 T CB -0.559 68.363 68.868 0.090 0.000 0.866 192 T HN 0.331 nan 8.240 nan 0.000 0.434 193 A N 1.834 124.751 122.820 0.162 0.000 1.997 193 A HA -0.237 4.081 4.320 -0.003 0.000 0.221 193 A C 2.193 179.867 177.584 0.150 0.000 1.172 193 A CA 1.812 53.985 52.037 0.226 0.000 0.645 193 A CB -0.519 18.584 19.000 0.172 0.000 0.813 193 A HN 0.496 nan 8.150 nan 0.000 0.454 194 K N -0.733 119.698 120.400 0.052 0.000 2.148 194 K HA 0.025 4.344 4.320 -0.003 0.000 0.204 194 K C 1.681 178.245 176.600 -0.061 0.000 1.050 194 K CA 1.197 57.488 56.287 0.007 0.000 0.942 194 K CB -0.287 32.206 32.500 -0.012 0.000 0.724 194 K HN 0.564 nan 8.250 nan 0.000 0.446 195 I N 0.171 120.636 120.570 -0.175 0.000 2.454 195 I HA -0.217 3.952 4.170 -0.003 0.000 0.254 195 I C 1.019 176.869 176.117 -0.445 0.000 1.156 195 I CA 1.297 62.375 61.300 -0.371 0.000 1.433 195 I CB -0.029 37.613 38.000 -0.596 0.000 1.082 195 I HN 0.052 nan 8.210 nan 0.000 0.432 196 F N 0.211 120.132 119.950 -0.048 0.000 2.660 196 F HA 0.103 4.628 4.527 -0.002 0.000 0.297 196 F C 0.709 176.486 175.800 -0.038 0.000 1.132 196 F CA -0.201 57.760 58.000 -0.065 0.000 1.372 196 F CB -0.167 38.806 39.000 -0.046 0.000 1.003 196 F HN -0.006 nan 8.300 nan 0.000 0.524 197 D N 0.914 121.363 120.400 0.081 0.000 3.059 197 D HA -0.228 4.410 4.640 -0.003 0.000 0.220 197 D C 0.040 176.389 176.300 0.081 0.000 1.169 197 D CA 0.589 54.624 54.000 0.059 0.000 0.902 197 D CB -1.059 39.770 40.800 0.048 0.000 1.116 197 D HN 0.267 nan 8.370 nan 0.000 0.417 198 I N 0.211 120.849 120.570 0.114 0.000 2.499 198 I HA 0.217 4.385 4.170 -0.003 0.000 0.296 198 I C 0.572 176.738 176.117 0.081 0.000 0.992 198 I CA -0.497 60.871 61.300 0.114 0.000 1.297 198 I CB 1.193 39.289 38.000 0.160 0.000 1.410 198 I HN -0.074 nan 8.210 nan 0.000 0.507 199 D N 7.550 127.992 120.400 0.070 0.000 2.485 199 D HA 0.332 4.970 4.640 -0.003 0.000 0.229 199 D C -2.431 173.895 176.300 0.043 0.000 1.101 199 D CA -2.044 51.984 54.000 0.045 0.000 0.906 199 D CB 0.742 41.562 40.800 0.033 0.000 1.019 199 D HN 0.057 nan 8.370 nan 0.000 0.516 200 P HA -0.028 nan 4.420 nan 0.000 0.263 200 P C -0.873 176.421 177.300 -0.011 0.000 1.162 200 P CA 0.413 63.527 63.100 0.022 0.000 0.758 200 P CB 0.353 32.066 31.700 0.021 0.000 0.773 201 K N 3.121 123.493 120.400 -0.047 0.000 2.832 201 K HA 0.285 4.604 4.320 -0.003 0.000 0.243 201 K C -0.778 175.720 176.600 -0.169 0.000 1.117 201 K CA -0.515 55.718 56.287 -0.091 0.000 1.068 201 K CB 0.604 33.053 32.500 -0.086 0.000 1.286 201 K HN 0.280 nan 8.250 nan 0.000 0.553 202 I N 1.983 122.470 120.570 -0.139 0.000 2.529 202 I HA 0.293 4.462 4.170 -0.003 0.000 0.284 202 I C 0.544 176.538 176.117 -0.205 0.000 1.082 202 I CA 0.129 61.328 61.300 -0.169 0.000 1.406 202 I CB 1.299 39.248 38.000 -0.085 0.000 1.405 202 I HN 0.514 nan 8.210 nan 0.000 0.548 206 S N -0.256 115.387 115.700 -0.094 0.000 2.661 206 S HA 0.602 5.070 4.470 -0.003 0.000 0.268 206 S C -0.648 173.912 174.600 -0.067 0.000 1.162 206 S CA -0.414 57.709 58.200 -0.127 0.000 0.817 206 S CB 1.247 64.281 63.200 -0.277 0.000 1.141 206 S HN 0.570 nan 8.310 nan 0.000 0.477 207 F N 1.149 121.101 119.950 0.004 0.000 2.732 207 F HA 0.609 5.134 4.527 -0.002 0.000 0.303 207 F C 0.542 176.347 175.800 0.007 0.000 1.110 207 F CA -0.156 57.849 58.000 0.008 0.000 1.355 207 F CB -0.242 38.764 39.000 0.009 0.000 1.081 207 F HN 0.281 nan 8.300 nan 0.000 0.565 208 S N -0.116 115.390 115.700 -0.323 0.000 2.566 208 S HA 0.706 5.174 4.470 -0.003 0.000 0.298 208 S C -0.634 173.886 174.600 -0.134 0.000 1.083 208 S CA -0.351 57.723 58.200 -0.210 0.000 0.978 208 S CB 1.667 64.652 63.200 -0.359 0.000 1.073 208 S HN 0.135 nan 8.310 nan 0.000 0.491 209 T N 4.965 119.476 114.554 -0.071 0.000 2.864 209 T HA 0.428 4.777 4.350 -0.003 0.000 0.299 209 T C -1.041 173.626 174.700 -0.054 0.000 1.011 209 T CA -0.772 61.294 62.100 -0.058 0.000 0.975 209 T CB 0.934 69.784 68.868 -0.030 0.000 0.962 209 T HN 0.758 nan 8.240 nan 0.000 0.448 210 K N 2.315 122.677 120.400 -0.063 0.000 3.490 210 K HA -0.266 4.053 4.320 -0.003 0.000 0.273 210 K C 1.052 177.626 176.600 -0.044 0.000 0.916 210 K CA 0.866 57.123 56.287 -0.051 0.000 0.718 210 K CB -2.008 30.468 32.500 -0.040 0.000 1.477 210 K HN 1.359 nan 8.250 nan 0.000 0.452 211 G N -0.361 108.406 108.800 -0.055 0.000 2.176 211 G HA2 -0.407 3.552 3.960 -0.003 0.000 0.253 211 G HA3 -0.407 3.552 3.960 -0.003 0.000 0.253 211 G C 0.837 175.722 174.900 -0.025 0.000 0.979 211 G CA 1.119 46.195 45.100 -0.041 0.000 0.641 211 G HN 0.880 nan 8.290 nan 0.000 0.530 212 S N -0.372 115.315 115.700 -0.022 0.000 2.469 212 S HA 0.424 4.893 4.470 -0.003 0.000 0.238 212 S C 1.278 175.898 174.600 0.032 0.000 0.998 212 S CA 1.481 59.684 58.200 0.005 0.000 0.957 212 S CB 0.176 63.382 63.200 0.011 0.000 0.764 212 S HN 1.893 nan 8.310 nan 0.000 0.514 213 G N -0.131 108.679 108.800 0.017 0.000 2.563 213 G HA2 0.657 4.616 3.960 -0.003 0.000 0.302 213 G HA3 0.657 4.616 3.960 -0.003 0.000 0.302 213 G C -1.669 173.257 174.900 0.042 0.000 1.301 213 G CA -1.050 44.105 45.100 0.092 0.000 0.965 213 G HN 0.252 nan 8.290 nan 0.000 0.480 214 K N -0.107 120.359 120.400 0.109 0.000 2.471 214 K HA 0.762 5.081 4.320 -0.003 0.000 0.252 214 K C -0.650 176.021 176.600 0.119 0.000 0.938 214 K CA -0.471 55.857 56.287 0.068 0.000 0.796 214 K CB 2.430 34.959 32.500 0.048 0.000 1.161 214 K HN 0.957 nan 8.250 nan 0.000 0.425 215 A N 3.066 125.940 122.820 0.090 0.000 2.549 215 A HA 0.381 4.699 4.320 -0.003 0.000 0.291 215 A C -2.706 174.922 177.584 0.074 0.000 1.034 215 A CA -1.024 51.086 52.037 0.122 0.000 0.655 215 A CB 0.549 19.707 19.000 0.265 0.000 1.299 215 A HN 0.421 nan 8.150 nan 0.000 0.427 216 P HA -0.198 nan 4.420 nan 0.000 0.215 216 P C 1.351 178.676 177.300 0.043 0.000 1.153 216 P CA 1.990 65.118 63.100 0.047 0.000 0.853 216 P CB 0.117 31.846 31.700 0.047 0.000 0.788 217 Q N -0.530 119.317 119.800 0.079 0.000 2.226 217 Q HA -0.078 4.260 4.340 -0.003 0.000 0.204 217 Q C 1.997 177.989 176.000 -0.013 0.000 0.975 217 Q CA 1.316 57.161 55.803 0.070 0.000 0.866 217 Q CB -1.700 27.132 28.738 0.157 0.000 0.915 217 Q HN 0.175 nan 8.270 nan 0.000 0.440 218 V N 2.467 122.339 119.914 -0.069 0.000 2.379 218 V HA -0.205 3.913 4.120 -0.003 0.000 0.245 218 V C 1.775 177.809 176.094 -0.101 0.000 1.044 218 V CA 2.043 64.230 62.300 -0.188 0.000 1.036 218 V CB -0.521 31.167 31.823 -0.224 0.000 0.664 218 V HN 0.239 nan 8.190 nan 0.000 0.453 219 D N 0.073 120.443 120.400 -0.050 0.000 2.123 219 D HA -0.207 4.432 4.640 -0.003 0.000 0.196 219 D C 2.119 178.403 176.300 -0.027 0.000 0.992 219 D CA 1.356 55.337 54.000 -0.032 0.000 0.833 219 D CB -0.247 40.547 40.800 -0.011 0.000 0.954 219 D HN 0.396 nan 8.370 nan 0.000 0.455 220 K N 0.789 121.179 120.400 -0.017 0.000 2.152 220 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 220 K C 1.892 178.482 176.600 -0.016 0.000 1.048 220 K CA 0.759 57.041 56.287 -0.007 0.000 0.933 220 K CB 0.164 32.669 32.500 0.009 0.000 0.721 220 K HN -0.031 nan 8.250 nan 0.000 0.447 221 V N 0.754 120.647 119.914 -0.037 0.000 2.379 221 V HA -0.112 4.006 4.120 -0.003 0.000 0.243 221 V C 2.499 178.564 176.094 -0.048 0.000 1.035 221 V CA 1.340 63.613 62.300 -0.045 0.000 1.035 221 V CB -0.466 31.312 31.823 -0.075 0.000 0.673 221 V HN 0.341 nan 8.190 nan 0.000 0.457 222 R N 0.037 120.503 120.500 -0.057 0.000 2.073 222 R HA -0.218 4.120 4.340 -0.003 0.000 0.234 222 R C 2.339 178.619 176.300 -0.035 0.000 1.134 222 R CA 2.132 58.202 56.100 -0.050 0.000 0.952 222 R CB -0.220 30.048 30.300 -0.052 0.000 0.850 222 R HN 0.609 nan 8.270 nan 0.000 0.433 223 E N -0.332 119.852 120.200 -0.028 0.000 2.033 223 E HA -0.238 4.110 4.350 -0.003 0.000 0.199 223 E C 1.876 178.467 176.600 -0.016 0.000 1.011 223 E CA 1.768 58.157 56.400 -0.018 0.000 0.815 223 E CB -0.173 29.520 29.700 -0.012 0.000 0.755 223 E HN 0.450 nan 8.360 nan 0.000 0.451 224 A N 0.134 122.945 122.820 -0.014 0.000 1.892 224 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 224 A C 2.398 179.973 177.584 -0.015 0.000 1.188 224 A CA 2.370 54.401 52.037 -0.009 0.000 0.631 224 A CB -1.205 17.792 19.000 -0.005 0.000 0.822 224 A HN 0.339 nan 8.150 nan 0.000 0.447 225 T N -0.513 114.026 114.554 -0.024 0.000 2.665 225 T HA -0.189 4.160 4.350 -0.003 0.000 0.268 225 T C 1.893 176.578 174.700 -0.025 0.000 1.035 225 T CA 1.900 63.983 62.100 -0.030 0.000 1.151 225 T CB -0.291 68.553 68.868 -0.040 0.000 0.862 225 T HN 0.570 nan 8.240 nan 0.000 0.438 226 E N 0.791 120.977 120.200 -0.023 0.000 2.031 226 E HA -0.042 4.306 4.350 -0.003 0.000 0.193 226 E C 2.107 178.698 176.600 -0.015 0.000 0.994 226 E CA 0.943 57.331 56.400 -0.019 0.000 0.800 226 E CB -0.495 29.194 29.700 -0.018 0.000 0.752 226 E HN 0.512 nan 8.360 nan 0.000 0.447 227 I N 0.232 120.795 120.570 -0.012 0.000 2.315 227 I HA -0.327 3.841 4.170 -0.003 0.000 0.251 227 I C 2.220 178.332 176.117 -0.008 0.000 1.125 227 I CA 1.094 62.389 61.300 -0.008 0.000 1.392 227 I CB -0.417 37.580 38.000 -0.005 0.000 1.065 227 I HN 0.119 nan 8.210 nan 0.000 0.424 228 A N 0.527 123.341 122.820 -0.010 0.000 1.872 228 A HA -0.150 4.169 4.320 -0.003 0.000 0.214 228 A C 2.380 179.957 177.584 -0.012 0.000 1.187 228 A CA 2.102 54.133 52.037 -0.009 0.000 0.614 228 A CB -1.013 17.980 19.000 -0.012 0.000 0.826 228 A HN 0.347 nan 8.150 nan 0.000 0.442 229 T N 0.007 114.552 114.554 -0.016 0.000 2.803 229 T HA -0.060 4.288 4.350 -0.003 0.000 0.269 229 T C 1.858 176.551 174.700 -0.013 0.000 1.052 229 T CA 1.406 63.496 62.100 -0.017 0.000 1.136 229 T CB -0.521 68.335 68.868 -0.020 0.000 0.864 229 T HN 0.583 nan 8.240 nan 0.000 0.467 230 G N 1.408 110.201 108.800 -0.011 0.000 2.464 230 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.214 230 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.214 230 G C 1.461 176.356 174.900 -0.008 0.000 1.218 230 G CA 0.385 45.479 45.100 -0.010 0.000 0.794 230 G HN 0.432 nan 8.290 nan 0.000 0.542 231 L N -0.103 121.116 121.223 -0.007 0.000 2.064 231 L HA -0.119 4.220 4.340 -0.003 0.000 0.216 231 L C 1.169 178.035 176.870 -0.006 0.000 1.077 231 L CA 1.393 56.230 54.840 -0.006 0.000 0.766 231 L CB -0.169 41.888 42.059 -0.004 0.000 0.890 231 L HN 0.386 nan 8.230 nan 0.000 0.435 232 N N -1.982 116.714 118.700 -0.008 0.000 2.664 232 N HA 0.151 4.889 4.740 -0.003 0.000 0.268 232 N C -2.280 173.223 175.510 -0.010 0.000 1.222 232 N CA -0.988 52.057 53.050 -0.008 0.000 0.805 232 N CB 1.568 40.051 38.487 -0.007 0.000 1.399 232 N HN -0.280 nan 8.380 nan 0.000 0.547 233 P HA -0.067 nan 4.420 nan 0.000 0.220 233 P C 0.221 177.513 177.300 -0.013 0.000 1.148 233 P CA 0.838 63.931 63.100 -0.012 0.000 0.803 233 P CB 0.264 31.957 31.700 -0.011 0.000 0.782 234 D N -1.174 119.219 120.400 -0.012 0.000 2.363 234 D HA 0.038 4.676 4.640 -0.003 0.000 0.220 234 D C 0.746 177.038 176.300 -0.013 0.000 0.994 234 D CA 0.390 54.383 54.000 -0.012 0.000 0.890 234 D CB 0.016 40.810 40.800 -0.010 0.000 0.906 234 D HN 0.224 nan 8.370 nan 0.000 0.530 235 L N 0.733 121.947 121.223 -0.014 0.000 2.417 235 L HA 0.298 4.636 4.340 -0.003 0.000 0.268 235 L C 0.640 177.496 176.870 -0.023 0.000 1.158 235 L CA -0.672 54.159 54.840 -0.016 0.000 0.819 235 L CB 0.964 43.015 42.059 -0.015 0.000 1.112 235 L HN -0.161 nan 8.230 nan 0.000 0.458 236 A N 4.795 127.599 122.820 -0.028 0.000 2.650 236 A HA 0.494 4.812 4.320 -0.003 0.000 0.320 236 A C -0.541 177.012 177.584 -0.052 0.000 1.466 236 A CA -0.238 51.776 52.037 -0.038 0.000 1.099 236 A CB -0.139 18.837 19.000 -0.039 0.000 1.136 236 A HN 0.422 nan 8.150 nan 0.000 0.532 237 L N 2.215 123.407 121.223 -0.051 0.000 2.365 237 L HA 0.649 4.987 4.340 -0.003 0.000 0.273 237 L C -1.301 175.532 176.870 -0.063 0.000 1.000 237 L CA -0.140 54.665 54.840 -0.059 0.000 0.819 237 L CB 1.970 44.003 42.059 -0.043 0.000 1.284 237 L HN 0.634 nan 8.230 nan 0.000 0.418 238 D N 1.624 121.977 120.400 -0.078 0.000 2.934 238 D HA 0.600 5.239 4.640 -0.003 0.000 0.230 238 D C -0.556 175.697 176.300 -0.077 0.000 1.204 238 D CA -0.106 53.850 54.000 -0.073 0.000 0.873 238 D CB 2.840 43.593 40.800 -0.079 0.000 1.645 238 D HN 0.679 nan 8.370 nan 0.000 0.502 239 G N 1.264 110.024 108.800 -0.066 0.000 2.416 239 G HA2 0.509 4.468 3.960 -0.003 0.000 0.329 239 G HA3 0.509 4.468 3.960 -0.003 0.000 0.329 239 G C -0.324 174.531 174.900 -0.074 0.000 1.173 239 G CA -0.421 44.638 45.100 -0.068 0.000 0.929 239 G HN 0.564 nan 8.290 nan 0.000 0.475 240 E N 0.430 120.579 120.200 -0.086 0.000 2.346 240 E HA -0.159 4.189 4.350 -0.003 0.000 0.200 240 E C -1.251 175.290 176.600 -0.098 0.000 1.331 240 E CA 0.036 56.373 56.400 -0.105 0.000 0.668 240 E CB -1.008 28.628 29.700 -0.107 0.000 1.157 240 E HN 0.434 nan 8.360 nan 0.000 0.393 241 L N 2.627 123.794 121.223 -0.093 0.000 2.365 241 L HA 0.413 4.752 4.340 -0.003 0.000 0.273 241 L C 0.668 177.503 176.870 -0.059 0.000 1.000 241 L CA -0.813 53.981 54.840 -0.077 0.000 0.819 241 L CB 1.838 43.845 42.059 -0.086 0.000 1.284 241 L HN 0.309 nan 8.230 nan 0.000 0.418 242 Q N 0.772 120.555 119.800 -0.028 0.000 2.312 242 Q HA 0.107 4.445 4.340 -0.003 0.000 0.236 242 Q C 0.515 176.547 176.000 0.054 0.000 0.965 242 Q CA -0.277 55.541 55.803 0.025 0.000 0.894 242 Q CB 1.346 30.114 28.738 0.050 0.000 1.225 242 Q HN 0.499 nan 8.270 nan 0.000 0.478 243 F N 2.383 122.304 119.950 -0.048 0.000 2.091 243 F HA -0.312 4.214 4.527 -0.002 0.000 0.299 243 F C 1.741 177.576 175.800 0.057 0.000 1.103 243 F CA 2.508 60.482 58.000 -0.042 0.000 1.228 243 F CB -0.127 38.794 39.000 -0.132 0.000 0.984 243 F HN 0.777 nan 8.300 nan 0.000 0.477 244 D N 0.308 120.771 120.400 0.104 0.000 2.123 244 D HA -0.209 4.429 4.640 -0.003 0.000 0.196 244 D C 2.078 178.376 176.300 -0.004 0.000 0.992 244 D CA 1.446 55.488 54.000 0.070 0.000 0.833 244 D CB -1.377 39.493 40.800 0.117 0.000 0.954 244 D HN 0.327 nan 8.370 nan 0.000 0.455 245 A N 0.569 123.381 122.820 -0.014 0.000 2.019 245 A HA 0.197 4.515 4.320 -0.003 0.000 0.219 245 A C 2.347 179.885 177.584 -0.076 0.000 1.164 245 A CA 2.019 54.034 52.037 -0.037 0.000 0.644 245 A CB -0.659 18.323 19.000 -0.030 0.000 0.805 245 A HN 0.403 nan 8.150 nan 0.000 0.449 246 A N -2.118 120.635 122.820 -0.111 0.000 1.984 246 A HA 0.274 4.593 4.320 -0.003 0.000 0.214 246 A C 1.855 179.367 177.584 -0.119 0.000 1.173 246 A CA 1.128 53.084 52.037 -0.136 0.000 0.673 246 A CB -0.375 18.548 19.000 -0.129 0.000 0.830 246 A HN 0.566 nan 8.150 nan 0.000 0.453 247 F N -0.119 119.621 119.950 -0.350 0.000 2.374 247 F HA 0.257 4.782 4.527 -0.002 0.000 0.291 247 F C 0.731 176.454 175.800 -0.128 0.000 1.084 247 F CA 0.860 58.681 58.000 -0.299 0.000 1.413 247 F CB 0.559 39.172 39.000 -0.644 0.000 1.099 247 F HN 0.032 nan 8.300 nan 0.000 0.534 248 V N 0.577 120.424 119.914 -0.111 0.000 2.417 248 V HA 0.426 4.545 4.120 -0.003 0.000 0.291 248 V C -2.046 173.992 176.094 -0.094 0.000 1.024 248 V CA -1.960 60.265 62.300 -0.125 0.000 0.861 248 V CB 1.712 33.559 31.823 0.041 0.000 0.985 248 V HN -0.059 nan 8.190 nan 0.000 0.436 249 P HA -0.114 nan 4.420 nan 0.000 0.216 249 P C 1.377 178.654 177.300 -0.040 0.000 1.150 249 P CA 1.558 64.615 63.100 -0.072 0.000 0.837 249 P CB 0.241 31.898 31.700 -0.072 0.000 0.786 250 E N -0.576 119.610 120.200 -0.024 0.000 2.110 250 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 250 E C 1.914 178.512 176.600 -0.003 0.000 0.988 250 E CA 2.109 58.505 56.400 -0.007 0.000 0.804 250 E CB -1.725 27.979 29.700 0.007 0.000 0.745 250 E HN 0.391 nan 8.360 nan 0.000 0.458 251 T N -0.660 113.894 114.554 0.000 0.000 2.851 251 T HA 0.187 4.535 4.350 -0.003 0.000 0.262 251 T C 2.216 176.911 174.700 -0.009 0.000 1.043 251 T CA 1.193 63.295 62.100 0.005 0.000 1.140 251 T CB -0.177 68.703 68.868 0.020 0.000 0.872 251 T HN 0.167 nan 8.240 nan 0.000 0.446 252 A N 2.454 125.259 122.820 -0.024 0.000 1.873 252 A HA 0.135 4.453 4.320 -0.003 0.000 0.218 252 A C 2.926 180.494 177.584 -0.027 0.000 1.193 252 A CA 2.678 54.695 52.037 -0.034 0.000 0.629 252 A CB -1.696 17.274 19.000 -0.051 0.000 0.826 252 A HN 0.948 nan 8.150 nan 0.000 0.447 253 A N -0.527 122.278 122.820 -0.025 0.000 1.940 253 A HA -0.215 4.103 4.320 -0.003 0.000 0.221 253 A C 2.156 179.732 177.584 -0.014 0.000 1.190 253 A CA 2.024 54.050 52.037 -0.020 0.000 0.647 253 A CB -0.602 18.388 19.000 -0.016 0.000 0.821 253 A HN 0.567 nan 8.150 nan 0.000 0.457 254 I N -1.595 118.969 120.570 -0.010 0.000 2.405 254 I HA -0.130 4.038 4.170 -0.003 0.000 0.236 254 I C 2.394 178.506 176.117 -0.008 0.000 1.071 254 I CA 1.146 62.442 61.300 -0.006 0.000 1.398 254 I CB -0.397 37.604 38.000 0.001 0.000 1.162 254 I HN 0.227 nan 8.210 nan 0.000 0.432 255 K N 0.941 121.337 120.400 -0.007 0.000 2.147 255 K HA -0.037 4.281 4.320 -0.003 0.000 0.205 255 K C 0.568 177.157 176.600 -0.018 0.000 1.049 255 K CA 1.224 57.505 56.287 -0.009 0.000 0.936 255 K CB -0.005 32.492 32.500 -0.005 0.000 0.722 255 K HN 0.312 nan 8.250 nan 0.000 0.446 256 A N 1.665 124.471 122.820 -0.024 0.000 3.409 256 A HA 0.314 4.633 4.320 -0.003 0.000 0.282 256 A C -2.740 174.825 177.584 -0.032 0.000 1.064 256 A CA -1.282 50.737 52.037 -0.031 0.000 0.889 256 A CB 0.362 19.337 19.000 -0.041 0.000 1.251 256 A HN -0.085 nan 8.150 nan 0.000 0.538 257 P HA 0.229 nan 4.420 nan 0.000 0.274 257 P C -0.223 177.061 177.300 -0.027 0.000 1.260 257 P CA 0.328 63.413 63.100 -0.025 0.000 0.793 257 P CB 0.339 32.027 31.700 -0.019 0.000 1.048 258 D N -3.080 117.304 120.400 -0.026 0.000 2.882 258 D HA -0.162 4.477 4.640 -0.003 0.000 0.229 258 D C -0.229 176.052 176.300 -0.031 0.000 1.167 258 D CA 1.136 55.120 54.000 -0.026 0.000 0.759 258 D CB -1.625 39.161 40.800 -0.022 0.000 1.088 258 D HN 0.291 nan 8.370 nan 0.000 0.425 259 S N -1.037 114.641 115.700 -0.037 0.000 2.442 259 S HA 0.582 5.050 4.470 -0.003 0.000 0.297 259 S C 1.158 175.729 174.600 -0.048 0.000 1.131 259 S CA 0.120 58.293 58.200 -0.045 0.000 1.092 259 S CB 1.744 64.913 63.200 -0.052 0.000 0.998 259 S HN 0.230 nan 8.310 nan 0.000 0.478 260 A N 4.295 127.086 122.820 -0.048 0.000 2.121 260 A HA 0.112 4.430 4.320 -0.003 0.000 0.218 260 A C 1.407 178.955 177.584 -0.061 0.000 1.154 260 A CA 1.195 53.204 52.037 -0.048 0.000 0.679 260 A CB -0.204 18.770 19.000 -0.042 0.000 0.795 260 A HN 0.723 nan 8.150 nan 0.000 0.458 261 V N -1.225 118.644 119.914 -0.075 0.000 2.996 261 V HA 0.287 4.405 4.120 -0.003 0.000 0.235 261 V C 1.499 177.525 176.094 -0.113 0.000 1.205 261 V CA 0.219 62.459 62.300 -0.102 0.000 1.225 261 V CB -0.966 30.784 31.823 -0.122 0.000 0.995 261 V HN 0.515 nan 8.190 nan 0.000 0.484 262 A N 0.769 123.529 122.820 -0.101 0.000 2.616 262 A HA 0.322 4.640 4.320 -0.003 0.000 0.234 262 A C 1.712 179.237 177.584 -0.099 0.000 1.024 262 A CA 1.218 53.196 52.037 -0.098 0.000 0.758 262 A CB -0.884 18.071 19.000 -0.075 0.000 0.939 262 A HN 1.727 nan 8.150 nan 0.000 0.510 263 G N 0.739 109.472 108.800 -0.112 0.000 2.205 263 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.261 263 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.261 263 G C 0.388 175.193 174.900 -0.158 0.000 0.980 263 G CA 1.142 46.167 45.100 -0.125 0.000 0.632 263 G HN 2.066 nan 8.290 nan 0.000 0.533 264 Q N -1.190 118.523 119.800 -0.146 0.000 2.052 264 Q HA 0.724 5.063 4.340 -0.003 0.000 0.250 264 Q C 0.427 176.352 176.000 -0.125 0.000 0.851 264 Q CA 0.357 56.083 55.803 -0.128 0.000 1.029 264 Q CB 0.282 28.970 28.738 -0.085 0.000 1.274 264 Q HN 1.321 nan 8.270 nan 0.000 0.411 265 A N 1.820 124.518 122.820 -0.204 0.000 2.346 265 A HA 0.368 4.687 4.320 -0.003 0.000 0.252 265 A C 0.480 177.869 177.584 -0.324 0.000 1.089 265 A CA 0.284 52.103 52.037 -0.364 0.000 0.797 265 A CB 0.092 18.683 19.000 -0.681 0.000 1.047 265 A HN 0.747 nan 8.150 nan 0.000 0.494 266 N N -1.863 116.629 118.700 -0.347 0.000 2.011 266 N HA 0.069 4.807 4.740 -0.003 0.000 0.228 266 N C -0.827 174.748 175.510 0.109 0.000 1.378 266 N CA -0.055 53.060 53.050 0.109 0.000 0.852 266 N CB 0.984 39.660 38.487 0.315 0.000 1.111 266 N HN 0.368 nan 8.380 nan 0.000 0.497 267 T N 1.260 115.623 114.554 -0.319 0.000 2.864 267 T HA 0.404 4.753 4.350 -0.003 0.000 0.299 267 T C -1.550 172.944 174.700 -0.343 0.000 1.011 267 T CA -0.344 61.716 62.100 -0.068 0.000 0.975 267 T CB 0.649 69.515 68.868 -0.003 0.000 0.962 267 T HN 0.069 nan 8.240 nan 0.000 0.448 268 F N 2.072 122.092 119.950 0.118 0.000 2.402 268 F HA 0.530 5.056 4.527 -0.002 0.000 0.355 268 F C 0.120 175.885 175.800 -0.059 0.000 1.123 268 F CA -1.162 56.771 58.000 -0.112 0.000 1.021 268 F CB 1.199 39.959 39.000 -0.401 0.000 1.160 268 F HN 0.180 nan 8.300 nan 0.000 0.451 269 V N 4.794 124.726 119.914 0.030 0.000 2.407 269 V HA 0.312 4.431 4.120 -0.003 0.000 0.278 269 V C -0.232 175.867 176.094 0.008 0.000 1.037 269 V CA -0.693 61.670 62.300 0.104 0.000 0.900 269 V CB 0.755 32.614 31.823 0.061 0.000 0.983 269 V HN 0.430 nan 8.190 nan 0.000 0.459 270 F N 6.210 126.177 119.950 0.029 0.000 2.379 270 F HA 0.422 4.948 4.527 -0.003 0.000 0.332 270 F C -1.113 174.704 175.800 0.028 0.000 1.096 270 F CA -2.035 55.975 58.000 0.016 0.000 1.105 270 F CB 0.965 39.968 39.000 0.005 0.000 1.189 270 F HN 0.356 nan 8.300 nan 0.000 0.515 271 P HA -0.111 nan 4.420 nan 0.000 0.215 271 P C -0.554 176.823 177.300 0.128 0.000 1.157 271 P CA 1.560 64.732 63.100 0.119 0.000 0.868 271 P CB 0.108 31.873 31.700 0.108 0.000 0.788 272 D N -3.366 117.126 120.400 0.154 0.000 2.596 272 D HA 0.042 4.681 4.640 -0.003 0.000 0.262 272 D C 0.592 176.955 176.300 0.106 0.000 1.210 272 D CA -0.675 53.394 54.000 0.115 0.000 0.873 272 D CB 0.833 41.688 40.800 0.092 0.000 1.408 272 D HN -0.215 nan 8.370 nan 0.000 0.441 273 L N 0.916 122.183 121.223 0.074 0.000 2.043 273 L HA -0.212 4.126 4.340 -0.003 0.000 0.212 273 L C 2.525 179.413 176.870 0.030 0.000 1.075 273 L CA 2.084 56.955 54.840 0.051 0.000 0.752 273 L CB -0.760 41.329 42.059 0.051 0.000 0.891 273 L HN 0.481 nan 8.230 nan 0.000 0.432 274 Q N -0.937 118.886 119.800 0.038 0.000 2.002 274 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 274 Q C 2.275 178.282 176.000 0.012 0.000 0.988 274 Q CA 2.484 58.301 55.803 0.022 0.000 0.843 274 Q CB -0.311 28.445 28.738 0.031 0.000 0.908 274 Q HN 0.776 nan 8.270 nan 0.000 0.420 275 S N -0.078 115.659 115.700 0.062 0.000 2.356 275 S HA -0.118 4.350 4.470 -0.003 0.000 0.223 275 S C 2.069 176.637 174.600 -0.053 0.000 1.032 275 S CA 1.109 59.375 58.200 0.109 0.000 1.005 275 S CB -0.939 62.415 63.200 0.257 0.000 0.867 275 S HN 0.491 nan 8.310 nan 0.000 0.449 276 G N 2.481 111.160 108.800 -0.201 0.000 2.421 276 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.216 276 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.216 276 G C 1.491 176.132 174.900 -0.431 0.000 1.171 276 G CA 0.864 45.475 45.100 -0.815 0.000 0.775 276 G HN 0.585 nan 8.290 nan 0.000 0.543 277 N N 0.513 119.141 118.700 -0.120 0.000 2.106 277 N HA -0.056 4.683 4.740 -0.003 0.000 0.188 277 N C 2.362 177.781 175.510 -0.153 0.000 1.029 277 N CA 1.021 54.083 53.050 0.021 0.000 0.848 277 N CB -0.126 38.391 38.487 0.050 0.000 1.007 277 N HN 0.360 nan 8.380 nan 0.000 0.423 278 I N 0.818 121.293 120.570 -0.157 0.000 2.202 278 I HA -0.160 4.008 4.170 -0.003 0.000 0.242 278 I C 2.587 178.556 176.117 -0.245 0.000 1.091 278 I CA 1.199 62.388 61.300 -0.186 0.000 1.368 278 I CB -0.725 37.209 38.000 -0.110 0.000 1.058 278 I HN 0.198 nan 8.210 nan 0.000 0.410 279 G N 0.978 109.643 108.800 -0.224 0.000 2.476 279 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.218 279 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.218 279 G C 1.608 176.419 174.900 -0.148 0.000 1.164 279 G CA 1.428 46.417 45.100 -0.185 0.000 0.768 279 G HN 0.573 nan 8.290 nan 0.000 0.560 280 Y N 0.931 121.103 120.300 -0.214 0.000 2.293 280 Y HA 0.187 4.736 4.550 -0.002 0.000 0.291 280 Y C 2.515 178.276 175.900 -0.233 0.000 1.137 280 Y CA 1.485 59.522 58.100 -0.106 0.000 1.202 280 Y CB -0.226 38.090 38.460 -0.241 0.000 0.990 280 Y HN 0.129 nan 8.280 nan 0.000 0.537 281 K N 0.677 120.405 120.400 -1.119 0.000 2.148 281 K HA -0.041 4.278 4.320 -0.003 0.000 0.204 281 K C 2.002 178.364 176.600 -0.398 0.000 1.050 281 K CA 1.611 57.379 56.287 -0.865 0.000 0.942 281 K CB -0.155 31.902 32.500 -0.739 0.000 0.724 281 K HN 0.421 nan 8.250 nan 0.000 0.446 282 I N 0.876 121.268 120.570 -0.298 0.000 2.202 282 I HA -0.227 3.942 4.170 -0.003 0.000 0.242 282 I C 2.441 178.474 176.117 -0.141 0.000 1.091 282 I CA 0.924 62.112 61.300 -0.188 0.000 1.368 282 I CB -0.372 37.525 38.000 -0.171 0.000 1.058 282 I HN 0.118 nan 8.210 nan 0.000 0.410 283 A N 0.049 122.781 122.820 -0.147 0.000 2.019 283 A HA -0.274 4.044 4.320 -0.003 0.000 0.219 283 A C 2.287 179.879 177.584 0.014 0.000 1.164 283 A CA 1.861 53.833 52.037 -0.109 0.000 0.644 283 A CB -0.583 18.304 19.000 -0.188 0.000 0.805 283 A HN 0.573 nan 8.150 nan 0.000 0.449 284 Q N -1.263 118.500 119.800 -0.063 0.000 2.036 284 Q HA -0.126 4.212 4.340 -0.003 0.000 0.195 284 Q C 2.231 178.233 176.000 0.003 0.000 0.971 284 Q CA 0.995 56.798 55.803 -0.001 0.000 0.826 284 Q CB -0.048 28.635 28.738 -0.092 0.000 0.896 284 Q HN 0.428 nan 8.270 nan 0.000 0.449 285 R N 0.433 120.895 120.500 -0.063 0.000 2.055 285 R HA 0.051 4.390 4.340 -0.003 0.000 0.228 285 R C 2.279 178.566 176.300 -0.021 0.000 1.143 285 R CA 1.351 57.422 56.100 -0.048 0.000 0.945 285 R CB -0.674 29.577 30.300 -0.081 0.000 0.841 285 R HN 0.313 nan 8.270 nan 0.000 0.429 286 L N -0.757 120.450 121.223 -0.027 0.000 2.131 286 L HA 0.161 4.500 4.340 -0.003 0.000 0.206 286 L C 1.487 178.378 176.870 0.035 0.000 1.087 286 L CA 0.737 55.572 54.840 -0.009 0.000 0.767 286 L CB -0.765 41.276 42.059 -0.029 0.000 0.917 286 L HN 0.215 nan 8.230 nan 0.000 0.441 290 D N 2.013 122.491 120.400 0.130 0.000 2.304 290 D HA 0.544 5.183 4.640 -0.003 0.000 0.250 290 D C -0.518 175.855 176.300 0.121 0.000 1.107 290 D CA -0.007 54.050 54.000 0.095 0.000 0.885 290 D CB 1.933 42.773 40.800 0.066 0.000 1.192 290 D HN 0.614 nan 8.370 nan 0.000 0.436 291 A N 3.467 126.360 122.820 0.121 0.000 2.277 291 A HA 0.321 4.640 4.320 -0.003 0.000 0.318 291 A C -0.095 177.619 177.584 0.216 0.000 1.339 291 A CA -0.723 51.400 52.037 0.143 0.000 0.875 291 A CB 0.241 19.319 19.000 0.130 0.000 1.158 291 A HN 0.391 nan 8.150 nan 0.000 0.514 292 I N 3.303 123.978 120.570 0.176 0.000 2.389 292 I HA 0.126 4.295 4.170 -0.003 0.000 0.295 292 I C 1.480 177.686 176.117 0.148 0.000 1.117 292 I CA 0.266 61.656 61.300 0.150 0.000 1.317 292 I CB -0.865 37.176 38.000 0.067 0.000 1.431 292 I HN 0.826 nan 8.210 nan 0.000 0.521 293 G N 9.547 118.457 108.800 0.184 0.000 3.964 293 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.276 293 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.276 293 G C -2.475 172.162 174.900 -0.437 0.000 1.199 293 G CA -0.662 44.494 45.100 0.093 0.000 0.892 293 G HN 0.461 nan 8.290 nan 0.000 0.552 294 P HA 0.151 nan 4.420 nan 0.000 0.263 294 P C -0.089 176.961 177.300 -0.416 0.000 1.195 294 P CA 0.389 62.967 63.100 -0.870 0.000 0.762 294 P CB 0.374 31.827 31.700 -0.413 0.000 0.799 295 I N 4.457 124.798 120.570 -0.381 0.000 2.354 295 I HA 0.215 4.384 4.170 -0.003 0.000 0.286 295 I C 0.351 176.400 176.117 -0.112 0.000 1.007 295 I CA -0.695 60.519 61.300 -0.143 0.000 1.167 295 I CB 0.798 38.787 38.000 -0.019 0.000 1.320 295 I HN 0.114 nan 8.210 nan 0.000 0.458 296 L N 7.208 128.383 121.223 -0.080 0.000 2.416 296 L HA 0.214 4.553 4.340 -0.003 0.000 0.272 296 L C 0.148 176.999 176.870 -0.033 0.000 1.161 296 L CA 0.024 54.831 54.840 -0.056 0.000 0.845 296 L CB 0.621 42.651 42.059 -0.048 0.000 1.119 296 L HN 0.637 nan 8.230 nan 0.000 0.464 297 Q N 1.891 121.679 119.800 -0.019 0.000 2.394 297 Q HA 0.656 4.995 4.340 -0.003 0.000 0.273 297 Q C 0.051 176.046 176.000 -0.007 0.000 1.089 297 Q CA -0.588 55.210 55.803 -0.009 0.000 0.812 297 Q CB 2.172 30.916 28.738 0.010 0.000 1.353 297 Q HN 0.745 nan 8.270 nan 0.000 0.438 298 G N 1.501 110.295 108.800 -0.011 0.000 2.356 298 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.233 298 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.233 298 G C -0.728 174.163 174.900 -0.014 0.000 1.105 298 G CA -0.208 44.886 45.100 -0.009 0.000 0.861 298 G HN 0.431 nan 8.290 nan 0.000 0.493 299 L N -0.684 120.527 121.223 -0.021 0.000 2.333 299 L HA 0.474 4.813 4.340 -0.003 0.000 0.263 299 L C 1.125 177.979 176.870 -0.026 0.000 1.014 299 L CA -1.345 53.481 54.840 -0.024 0.000 0.820 299 L CB 1.413 43.454 42.059 -0.031 0.000 1.352 299 L HN 0.031 nan 8.230 nan 0.000 0.421 300 N N 0.280 118.966 118.700 -0.024 0.000 2.188 300 N HA -0.024 4.714 4.740 -0.003 0.000 0.184 300 N C -0.119 175.373 175.510 -0.029 0.000 1.018 300 N CA 1.144 54.179 53.050 -0.024 0.000 0.858 300 N CB 0.239 38.714 38.487 -0.020 0.000 0.989 300 N HN 0.393 nan 8.380 nan 0.000 0.426 301 K N 0.698 121.078 120.400 -0.034 0.000 2.375 301 K HA 0.461 4.780 4.320 -0.003 0.000 0.249 301 K C -2.686 173.885 176.600 -0.047 0.000 0.942 301 K CA -1.977 54.286 56.287 -0.041 0.000 0.806 301 K CB 2.014 34.490 32.500 -0.040 0.000 1.227 301 K HN -0.165 nan 8.250 nan 0.000 0.430 302 P HA 0.231 nan 4.420 nan 0.000 0.276 302 P C -0.858 176.400 177.300 -0.070 0.000 1.235 302 P CA -0.463 62.601 63.100 -0.060 0.000 0.772 302 P CB 0.671 32.333 31.700 -0.064 0.000 0.871 303 V N 4.270 124.144 119.914 -0.066 0.000 2.577 303 V HA 0.318 4.437 4.120 -0.003 0.000 0.294 303 V C -0.456 175.600 176.094 -0.064 0.000 1.052 303 V CA -0.569 61.685 62.300 -0.075 0.000 0.891 303 V CB 1.594 33.373 31.823 -0.074 0.000 1.017 303 V HN 0.499 nan 8.190 nan 0.000 0.436 304 N N 2.240 120.901 118.700 -0.064 0.000 2.384 304 N HA 0.497 5.235 4.740 -0.003 0.000 0.301 304 N C -1.270 174.223 175.510 -0.029 0.000 1.133 304 N CA -0.554 52.469 53.050 -0.045 0.000 0.853 304 N CB 2.731 41.199 38.487 -0.033 0.000 1.241 304 N HN 0.714 nan 8.380 nan 0.000 0.502 305 D N 0.850 121.239 120.400 -0.018 0.000 2.344 305 D HA 0.382 5.020 4.640 -0.003 0.000 0.239 305 D C -0.153 176.161 176.300 0.022 0.000 1.064 305 D CA -0.423 53.581 54.000 0.007 0.000 0.829 305 D CB 1.008 41.812 40.800 0.006 0.000 1.129 305 D HN 0.267 nan 8.370 nan 0.000 0.506 306 L N 1.543 122.796 121.223 0.049 0.000 2.482 306 L HA 0.369 4.707 4.340 -0.003 0.000 0.242 306 L C 0.764 177.672 176.870 0.064 0.000 1.210 306 L CA -0.368 54.511 54.840 0.064 0.000 0.819 306 L CB 0.680 42.788 42.059 0.081 0.000 1.203 306 L HN 0.341 nan 8.230 nan 0.000 0.495 307 S N -0.668 115.076 115.700 0.073 0.000 2.681 307 S HA 0.399 4.867 4.470 -0.003 0.000 0.299 307 S C -0.781 173.856 174.600 0.062 0.000 1.113 307 S CA -0.900 57.346 58.200 0.077 0.000 1.013 307 S CB 1.281 64.542 63.200 0.101 0.000 1.076 307 S HN 0.399 nan 8.310 nan 0.000 0.534 308 R N 1.203 121.737 120.500 0.058 0.000 2.446 308 R HA 0.272 4.610 4.340 -0.003 0.000 0.325 308 R C 0.622 176.944 176.300 0.037 0.000 0.997 308 R CA 0.402 56.526 56.100 0.040 0.000 1.010 308 R CB -1.792 28.531 30.300 0.038 0.000 0.946 308 R HN 1.025 nan 8.270 nan 0.000 0.422 309 G N 2.337 111.154 108.800 0.028 0.000 2.370 309 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.268 309 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.268 309 G C -0.444 174.476 174.900 0.034 0.000 1.122 309 G CA 0.107 45.222 45.100 0.025 0.000 0.963 309 G HN 0.637 nan 8.290 nan 0.000 0.500 310 S N -0.645 115.079 115.700 0.039 0.000 2.707 310 S HA 0.865 5.333 4.470 -0.003 0.000 0.276 310 S C 0.803 175.424 174.600 0.035 0.000 1.179 310 S CA 0.060 58.288 58.200 0.047 0.000 0.992 310 S CB 1.654 64.890 63.200 0.060 0.000 1.030 310 S HN 1.605 nan 8.310 nan 0.000 0.554 311 S N 0.060 115.781 115.700 0.035 0.000 2.747 311 S HA 0.707 5.176 4.470 -0.003 0.000 0.300 311 S C 1.012 175.629 174.600 0.029 0.000 1.121 311 S CA -0.331 57.882 58.200 0.023 0.000 0.995 311 S CB 1.085 64.292 63.200 0.012 0.000 1.113 311 S HN 0.768 nan 8.310 nan 0.000 0.547 312 A N 0.327 123.155 122.820 0.014 0.000 1.969 312 A HA -0.028 4.290 4.320 -0.003 0.000 0.218 312 A C 2.089 179.692 177.584 0.030 0.000 1.169 312 A CA 1.244 53.292 52.037 0.018 0.000 0.635 312 A CB -0.924 18.075 19.000 -0.002 0.000 0.810 312 A HN 0.878 nan 8.150 nan 0.000 0.445 313 E N 0.186 120.384 120.200 -0.003 0.000 2.106 313 E HA -0.177 4.172 4.350 -0.003 0.000 0.192 313 E C 1.280 177.919 176.600 0.065 0.000 0.984 313 E CA 1.162 57.555 56.400 -0.013 0.000 0.806 313 E CB -0.225 29.436 29.700 -0.066 0.000 0.750 313 E HN 0.531 nan 8.360 nan 0.000 0.458 314 D N 0.486 120.916 120.400 0.050 0.000 2.123 314 D HA -0.140 4.498 4.640 -0.003 0.000 0.196 314 D C 2.133 178.496 176.300 0.105 0.000 0.992 314 D CA 0.779 54.818 54.000 0.065 0.000 0.833 314 D CB -0.194 40.644 40.800 0.064 0.000 0.954 314 D HN 0.254 nan 8.370 nan 0.000 0.455 315 I N 0.100 120.742 120.570 0.121 0.000 2.142 315 I HA -0.306 3.862 4.170 -0.003 0.000 0.240 315 I C 2.431 178.672 176.117 0.206 0.000 1.078 315 I CA 0.942 62.339 61.300 0.162 0.000 1.343 315 I CB -0.474 37.615 38.000 0.148 0.000 1.046 315 I HN 0.008 nan 8.210 nan 0.000 0.405 316 Y N 2.249 122.574 120.300 0.041 0.000 2.069 316 Y HA -0.375 4.174 4.550 -0.003 0.000 0.278 316 Y C 2.565 178.493 175.900 0.047 0.000 1.175 316 Y CA 1.978 60.099 58.100 0.035 0.000 1.134 316 Y CB -0.283 38.166 38.460 -0.018 0.000 0.965 316 Y HN -0.010 nan 8.280 nan 0.000 0.498 317 K N 0.003 120.448 120.400 0.075 0.000 2.026 317 K HA -0.198 4.121 4.320 -0.003 0.000 0.208 317 K C 2.229 178.940 176.600 0.185 0.000 1.048 317 K CA 1.584 57.847 56.287 -0.040 0.000 0.929 317 K CB -0.447 31.915 32.500 -0.231 0.000 0.713 317 K HN 0.391 nan 8.250 nan 0.000 0.439 318 L N 0.636 121.951 121.223 0.154 0.000 1.989 318 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 318 L C 2.484 179.421 176.870 0.112 0.000 1.071 318 L CA 1.570 56.499 54.840 0.148 0.000 0.749 318 L CB -0.600 41.527 42.059 0.115 0.000 0.890 318 L HN 0.247 nan 8.230 nan 0.000 0.431 319 A N 0.134 123.021 122.820 0.111 0.000 1.917 319 A HA -0.257 4.062 4.320 -0.003 0.000 0.219 319 A C 2.098 179.701 177.584 0.033 0.000 1.182 319 A CA 1.864 53.953 52.037 0.087 0.000 0.633 319 A CB -0.712 18.437 19.000 0.248 0.000 0.819 319 A HN 0.483 nan 8.150 nan 0.000 0.448 320 I N -0.626 119.952 120.570 0.014 0.000 2.179 320 I HA -0.276 3.893 4.170 -0.003 0.000 0.242 320 I C 2.400 178.537 176.117 0.033 0.000 1.088 320 I CA 1.542 62.846 61.300 0.007 0.000 1.357 320 I CB -0.427 37.597 38.000 0.040 0.000 1.051 320 I HN 0.326 nan 8.210 nan 0.000 0.409 321 I N 0.431 121.060 120.570 0.098 0.000 2.163 321 I HA -0.308 3.860 4.170 -0.003 0.000 0.243 321 I C 2.599 178.700 176.117 -0.026 0.000 1.085 321 I CA 1.682 63.004 61.300 0.037 0.000 1.347 321 I CB -0.522 37.581 38.000 0.172 0.000 1.044 321 I HN 0.259 nan 8.210 nan 0.000 0.408 322 T N 0.819 115.368 114.554 -0.008 0.000 2.635 322 T HA -0.263 4.085 4.350 -0.003 0.000 0.267 322 T C 2.030 176.693 174.700 -0.061 0.000 1.040 322 T CA 1.742 63.815 62.100 -0.045 0.000 1.156 322 T CB -0.467 68.364 68.868 -0.061 0.000 0.863 322 T HN 0.512 nan 8.240 nan 0.000 0.430 323 A N 1.563 124.352 122.820 -0.052 0.000 1.883 323 A HA 0.046 4.365 4.320 -0.003 0.000 0.217 323 A C 2.672 180.217 177.584 -0.066 0.000 1.186 323 A CA 2.135 54.141 52.037 -0.053 0.000 0.624 323 A CB -1.266 17.711 19.000 -0.037 0.000 0.822 323 A HN 0.545 nan 8.150 nan 0.000 0.444 324 A N -1.093 121.679 122.820 -0.079 0.000 2.024 324 A HA -0.231 4.087 4.320 -0.003 0.000 0.220 324 A C 2.099 179.610 177.584 -0.122 0.000 1.164 324 A CA 1.788 53.759 52.037 -0.110 0.000 0.643 324 A CB -0.488 18.418 19.000 -0.156 0.000 0.806 324 A HN 0.707 nan 8.150 nan 0.000 0.451 325 Q N -1.096 118.636 119.800 -0.113 0.000 2.096 325 Q HA 0.050 4.388 4.340 -0.003 0.000 0.197 325 Q C 2.341 178.294 176.000 -0.079 0.000 0.964 325 Q CA 0.986 56.727 55.803 -0.104 0.000 0.838 325 Q CB -0.283 28.401 28.738 -0.090 0.000 0.906 325 Q HN 0.666 nan 8.270 nan 0.000 0.444 326 A N 0.804 123.583 122.820 -0.070 0.000 2.125 326 A HA -0.136 4.182 4.320 -0.003 0.000 0.219 326 A C 1.808 179.360 177.584 -0.053 0.000 1.156 326 A CA 0.827 52.829 52.037 -0.058 0.000 0.671 326 A CB -0.343 18.623 19.000 -0.056 0.000 0.794 326 A HN 0.237 nan 8.150 nan 0.000 0.459 327 I N 0.002 120.536 120.570 -0.060 0.000 2.353 327 I HA -0.089 4.080 4.170 -0.003 0.000 0.248 327 I C 1.619 177.704 176.117 -0.052 0.000 1.119 327 I CA 0.898 62.166 61.300 -0.054 0.000 1.417 327 I CB -1.359 36.606 38.000 -0.059 0.000 1.078 327 I HN 0.249 nan 8.210 nan 0.000 0.421 328 E N 1.202 121.365 120.200 -0.061 0.000 2.515 328 E HA 0.008 4.356 4.350 -0.003 0.000 0.201 328 E C 0.768 177.341 176.600 -0.045 0.000 1.071 328 E CA 0.145 56.512 56.400 -0.056 0.000 0.880 328 E CB -0.131 29.529 29.700 -0.066 0.000 0.828 328 E HN 0.330 nan 8.360 nan 0.000 0.540 329 S N 0.000 115.674 115.700 -0.043 0.000 2.498 329 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 329 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 329 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517