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 3oe8_1_A DATA FIRST_RESID 27 DATA SEQUENCE PcXXXXXXNF NKIFLPTIYS IIFLTGIVGN GLVILVMGYQ KKLRSMTDKY DATA SEQUENCE RLHLSVADLL FVITLPFWAV DAVANWYFGN FLcKAVHVIY TVNLYSSVWI DATA SEQUENCE LAFISLDRYL AIVHATNSQR PRKLLAEKVV YVGVWIPALL LTIPDFIFAN DATA SEQUENCE VSEADDRYIc DRFYPNDLWV VVFQFQHIMV GLILPGIVIL SCYCIIISKL DATA SEQUENCE SHSXXHQKRK ALKTTVILIL AFFACWLPYY IGISIDSFIL LEIIKQGcEF DATA SEQUENCE ENTVHKWISI TEALAFFHCC LNPILYAFLX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXGSXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXNIFEM LRIDEGLRLK IYKDTEGYYT DATA SEQUENCE IGIGHLLTKS PSLNAAKSEL DKAIGRNTNG VITKDEAEKL FNQDVDAAVR DATA SEQUENCE GILRNAKLKP VYDSLDAVRR AALINMVFQM GETGVAGFTN SLRMLQQKRW DATA SEQUENCE DEAAVNLAKS RWYNQTPNRA KRVITTFRTG TWDAY 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.302 177.300 0.003 0.000 1.155 27 P CA 0.000 63.104 63.100 0.006 0.000 0.800 27 P CB 0.000 31.703 31.700 0.006 0.000 0.726 36 F N 2.923 122.900 119.950 0.044 0.000 2.367 36 F HA 0.278 4.812 4.527 0.012 0.000 0.298 36 F C 1.696 177.556 175.800 0.100 0.000 1.094 36 F CA 1.007 59.033 58.000 0.043 0.000 1.409 36 F CB -0.065 38.925 39.000 -0.017 0.000 1.064 36 F HN 0.032 nan 8.300 nan 0.000 0.528 37 N N 0.812 119.609 118.700 0.162 0.000 2.364 37 N HA -0.144 4.603 4.740 0.012 0.000 0.183 37 N C 1.569 177.117 175.510 0.063 0.000 1.022 37 N CA 0.937 54.083 53.050 0.159 0.000 0.883 37 N CB -0.292 38.309 38.487 0.190 0.000 0.965 37 N HN 0.329 nan 8.380 nan 0.000 0.438 38 K N -0.052 120.371 120.400 0.038 0.000 2.209 38 K HA 0.005 4.332 4.320 0.012 0.000 0.204 38 K C 1.435 178.020 176.600 -0.025 0.000 1.048 38 K CA 0.807 57.112 56.287 0.031 0.000 0.940 38 K CB 0.106 32.632 32.500 0.045 0.000 0.729 38 K HN 0.248 nan 8.250 nan 0.000 0.451 39 I N -1.366 119.125 120.570 -0.132 0.000 2.947 39 I HA -0.091 4.087 4.170 0.012 0.000 0.263 39 I C 1.852 177.847 176.117 -0.203 0.000 1.130 39 I CA 0.107 61.296 61.300 -0.186 0.000 1.448 39 I CB -0.066 37.767 38.000 -0.278 0.000 1.222 39 I HN -0.023 nan 8.210 nan 0.000 0.453 40 F N 1.893 121.560 119.950 -0.471 0.000 2.126 40 F HA -0.229 4.306 4.527 0.012 0.000 0.299 40 F C 2.174 177.836 175.800 -0.230 0.000 1.096 40 F CA 1.767 59.564 58.000 -0.338 0.000 1.255 40 F CB 0.058 38.906 39.000 -0.253 0.000 0.997 40 F HN -0.110 nan 8.300 nan 0.000 0.479 41 L N 0.622 121.715 121.223 -0.216 0.000 2.023 41 L HA -0.112 4.235 4.340 0.012 0.000 0.205 41 L C -0.545 176.001 176.870 -0.539 0.000 1.073 41 L CA 0.971 55.537 54.840 -0.457 0.000 0.745 41 L CB -2.149 39.769 42.059 -0.236 0.000 0.900 41 L HN 0.082 nan 8.230 nan 0.000 0.435 42 P HA -0.100 nan 4.420 nan 0.000 0.223 42 P C 1.379 178.646 177.300 -0.055 0.000 1.151 42 P CA 1.271 64.387 63.100 0.026 0.000 0.787 42 P CB -0.089 31.658 31.700 0.079 0.000 0.788 43 T N 0.726 115.179 114.554 -0.168 0.000 2.674 43 T HA -0.080 4.278 4.350 0.012 0.000 0.265 43 T C 1.967 176.561 174.700 -0.177 0.000 1.039 43 T CA 1.138 63.144 62.100 -0.157 0.000 1.150 43 T CB -0.739 68.018 68.868 -0.186 0.000 0.864 43 T HN 0.067 nan 8.240 nan 0.000 0.427 44 I N 0.021 120.378 120.570 -0.356 0.000 2.163 44 I HA -0.202 3.975 4.170 0.012 0.000 0.243 44 I C 2.249 178.331 176.117 -0.060 0.000 1.085 44 I CA 1.456 62.574 61.300 -0.303 0.000 1.347 44 I CB -0.429 37.245 38.000 -0.542 0.000 1.044 44 I HN 0.223 nan 8.210 nan 0.000 0.408 45 Y N 0.838 121.116 120.300 -0.037 0.000 2.256 45 Y HA -0.201 4.356 4.550 0.012 0.000 0.288 45 Y C 2.913 178.824 175.900 0.017 0.000 1.155 45 Y CA 0.914 59.014 58.100 -0.000 0.000 1.203 45 Y CB -1.193 37.272 38.460 0.009 0.000 0.980 45 Y HN 0.132 nan 8.280 nan 0.000 0.530 46 S N -0.127 115.666 115.700 0.156 0.000 2.387 46 S HA -0.094 4.384 4.470 0.012 0.000 0.226 46 S C 2.109 176.796 174.600 0.146 0.000 1.026 46 S CA 1.062 59.346 58.200 0.140 0.000 0.972 46 S CB -0.441 62.803 63.200 0.073 0.000 0.814 46 S HN 0.366 nan 8.310 nan 0.000 0.477 47 I N 1.404 122.033 120.570 0.098 0.000 2.226 47 I HA -0.180 3.998 4.170 0.012 0.000 0.245 47 I C 1.968 178.128 176.117 0.071 0.000 1.100 47 I CA 1.261 62.619 61.300 0.097 0.000 1.374 47 I CB -0.402 37.666 38.000 0.114 0.000 1.057 47 I HN 0.233 nan 8.210 nan 0.000 0.413 48 I N -0.182 120.434 120.570 0.077 0.000 2.286 48 I HA -0.281 3.897 4.170 0.012 0.000 0.245 48 I C 2.467 178.557 176.117 -0.046 0.000 1.104 48 I CA 1.369 62.649 61.300 -0.034 0.000 1.397 48 I CB -0.393 37.633 38.000 0.043 0.000 1.072 48 I HN 0.134 nan 8.210 nan 0.000 0.417 49 F N 1.447 121.342 119.950 -0.092 0.000 2.069 49 F HA -0.275 4.260 4.527 0.012 0.000 0.298 49 F C 2.217 177.959 175.800 -0.097 0.000 1.113 49 F CA 1.737 59.668 58.000 -0.115 0.000 1.214 49 F CB -0.179 38.758 39.000 -0.106 0.000 0.978 49 F HN -0.132 nan 8.300 nan 0.000 0.474 50 L N 0.321 121.457 121.223 -0.144 0.000 1.994 50 L HA -0.233 4.115 4.340 0.012 0.000 0.208 50 L C 2.537 179.271 176.870 -0.226 0.000 1.071 50 L CA 2.459 57.170 54.840 -0.213 0.000 0.745 50 L CB -1.223 40.823 42.059 -0.021 0.000 0.892 50 L HN 0.195 nan 8.230 nan 0.000 0.431 51 T N -1.151 113.306 114.554 -0.162 0.000 2.746 51 T HA -0.134 4.224 4.350 0.012 0.000 0.267 51 T C 1.761 176.328 174.700 -0.222 0.000 1.039 51 T CA 1.249 63.247 62.100 -0.170 0.000 1.142 51 T CB -0.793 67.971 68.868 -0.174 0.000 0.866 51 T HN 0.540 nan 8.240 nan 0.000 0.444 52 G N 1.496 110.138 108.800 -0.263 0.000 2.404 52 G HA2 -0.107 3.860 3.960 0.012 0.000 0.214 52 G HA3 -0.107 3.860 3.960 0.012 0.000 0.214 52 G C 1.516 176.269 174.900 -0.245 0.000 1.189 52 G CA 0.135 45.090 45.100 -0.242 0.000 0.789 52 G HN 0.352 nan 8.290 nan 0.000 0.533 53 I N 1.073 121.417 120.570 -0.377 0.000 2.163 53 I HA -0.151 4.026 4.170 0.012 0.000 0.243 53 I C 2.828 178.794 176.117 -0.253 0.000 1.085 53 I CA 1.227 62.295 61.300 -0.385 0.000 1.347 53 I CB -0.433 37.142 38.000 -0.708 0.000 1.044 53 I HN 0.077 nan 8.210 nan 0.000 0.408 54 V N 0.775 120.547 119.914 -0.237 0.000 2.283 54 V HA -0.115 4.013 4.120 0.012 0.000 0.243 54 V C 2.668 178.684 176.094 -0.130 0.000 1.039 54 V CA 1.719 63.921 62.300 -0.163 0.000 1.016 54 V CB -1.542 30.195 31.823 -0.143 0.000 0.650 54 V HN 0.512 nan 8.190 nan 0.000 0.449 55 G N 0.654 109.376 108.800 -0.130 0.000 2.480 55 G HA2 -0.272 3.695 3.960 0.012 0.000 0.216 55 G HA3 -0.272 3.695 3.960 0.012 0.000 0.216 55 G C 1.393 176.248 174.900 -0.076 0.000 1.200 55 G CA 1.054 46.095 45.100 -0.098 0.000 0.782 55 G HN 0.524 nan 8.290 nan 0.000 0.554 56 N N 1.135 119.788 118.700 -0.078 0.000 2.331 56 N HA -0.065 4.683 4.740 0.012 0.000 0.180 56 N C 2.332 177.811 175.510 -0.052 0.000 1.019 56 N CA 0.993 54.018 53.050 -0.043 0.000 0.881 56 N CB -0.244 38.226 38.487 -0.028 0.000 0.972 56 N HN 0.349 nan 8.380 nan 0.000 0.435 57 G N 1.549 110.300 108.800 -0.082 0.000 2.402 57 G HA2 -0.120 3.847 3.960 0.012 0.000 0.216 57 G HA3 -0.120 3.847 3.960 0.012 0.000 0.216 57 G C 1.716 176.566 174.900 -0.084 0.000 1.162 57 G CA 0.167 45.217 45.100 -0.083 0.000 0.777 57 G HN 0.156 nan 8.290 nan 0.000 0.539 58 L N 0.262 121.430 121.223 -0.091 0.000 2.027 58 L HA -0.067 4.280 4.340 0.012 0.000 0.206 58 L C 2.992 179.796 176.870 -0.110 0.000 1.074 58 L CA 0.476 55.257 54.840 -0.098 0.000 0.745 58 L CB -0.438 41.561 42.059 -0.100 0.000 0.898 58 L HN 0.078 nan 8.230 nan 0.000 0.433 59 V N 0.161 120.007 119.914 -0.115 0.000 2.407 59 V HA -0.287 3.840 4.120 0.012 0.000 0.248 59 V C 2.263 178.305 176.094 -0.087 0.000 1.055 59 V CA 1.713 63.919 62.300 -0.156 0.000 1.049 59 V CB -0.320 31.436 31.823 -0.112 0.000 0.662 59 V HN 0.330 nan 8.190 nan 0.000 0.455 60 I N -0.953 119.594 120.570 -0.038 0.000 2.233 60 I HA -0.209 3.968 4.170 0.012 0.000 0.243 60 I C 2.351 178.496 176.117 0.047 0.000 1.093 60 I CA 1.405 62.712 61.300 0.010 0.000 1.380 60 I CB -0.234 37.772 38.000 0.011 0.000 1.067 60 I HN 0.252 nan 8.210 nan 0.000 0.413 61 L N 0.262 121.466 121.223 -0.031 0.000 2.044 61 L HA -0.157 4.191 4.340 0.012 0.000 0.205 61 L C 2.600 179.463 176.870 -0.011 0.000 1.075 61 L CA 1.373 56.164 54.840 -0.081 0.000 0.747 61 L CB -0.079 41.893 42.059 -0.145 0.000 0.903 61 L HN 0.055 nan 8.230 nan 0.000 0.435 62 V N -0.010 119.878 119.914 -0.044 0.000 2.237 62 V HA -0.358 3.769 4.120 0.012 0.000 0.245 62 V C 2.525 178.611 176.094 -0.013 0.000 1.046 62 V CA 2.067 64.340 62.300 -0.046 0.000 1.007 62 V CB -0.363 31.398 31.823 -0.103 0.000 0.638 62 V HN 0.377 nan 8.190 nan 0.000 0.445 63 M N -0.235 119.343 119.600 -0.036 0.000 2.115 63 M HA 0.012 4.499 4.480 0.012 0.000 0.261 63 M C 2.455 178.772 176.300 0.027 0.000 1.079 63 M CA 1.898 57.183 55.300 -0.025 0.000 1.143 63 M CB -1.250 31.316 32.600 -0.058 0.000 1.332 63 M HN 0.491 nan 8.290 nan 0.000 0.421 64 G N -0.148 108.696 108.800 0.074 0.000 2.606 64 G HA2 -0.273 3.694 3.960 0.012 0.000 0.221 64 G HA3 -0.273 3.694 3.960 0.012 0.000 0.221 64 G C 1.005 175.861 174.900 -0.074 0.000 1.152 64 G CA 1.714 46.856 45.100 0.070 0.000 0.765 64 G HN 0.376 nan 8.290 nan 0.000 0.595 65 Y N -0.717 119.555 120.300 -0.047 0.000 2.447 65 Y HA 0.220 4.777 4.550 0.012 0.000 0.286 65 Y C 3.111 178.992 175.900 -0.033 0.000 1.153 65 Y CA 0.672 58.749 58.100 -0.038 0.000 1.241 65 Y CB -0.580 37.856 38.460 -0.039 0.000 1.284 65 Y HN 0.142 nan 8.280 nan 0.000 0.520 66 Q N 0.819 120.700 119.800 0.136 0.000 2.079 66 Q HA -0.087 4.260 4.340 0.012 0.000 0.200 66 Q C 0.406 176.421 176.000 0.025 0.000 0.974 66 Q CA 0.962 56.800 55.803 0.059 0.000 0.840 66 Q CB -0.099 28.659 28.738 0.034 0.000 0.898 66 Q HN 0.182 nan 8.270 nan 0.000 0.430 67 K N 1.366 121.775 120.400 0.015 0.000 2.436 67 K HA -0.019 4.308 4.320 0.012 0.000 0.282 67 K C 0.454 177.054 176.600 -0.000 0.000 1.044 67 K CA 0.250 56.539 56.287 0.004 0.000 1.028 67 K CB 0.648 33.147 32.500 -0.000 0.000 0.919 67 K HN -0.102 nan 8.250 nan 0.000 0.474 68 K N 2.064 122.467 120.400 0.005 0.000 2.365 68 K HA 0.141 4.468 4.320 0.012 0.000 0.195 68 K C 0.321 176.927 176.600 0.010 0.000 1.079 68 K CA 0.277 56.565 56.287 0.003 0.000 0.979 68 K CB 0.700 33.202 32.500 0.002 0.000 0.929 68 K HN 0.441 nan 8.250 nan 0.000 0.523 69 L N 1.993 123.226 121.223 0.017 0.000 2.314 69 L HA 0.576 4.924 4.340 0.012 0.000 0.275 69 L C -0.392 176.498 176.870 0.034 0.000 1.068 69 L CA -0.437 54.418 54.840 0.024 0.000 0.894 69 L CB -0.085 41.990 42.059 0.027 0.000 1.275 69 L HN 0.053 nan 8.230 nan 0.000 0.432 70 R N 2.442 122.963 120.500 0.035 0.000 2.562 70 R HA 0.691 5.038 4.340 0.012 0.000 0.298 70 R C 0.288 176.623 176.300 0.058 0.000 0.961 70 R CA -0.105 56.025 56.100 0.050 0.000 0.881 70 R CB 2.161 32.486 30.300 0.041 0.000 1.159 70 R HN 0.874 nan 8.270 nan 0.000 0.450 71 S N 2.587 118.336 115.700 0.081 0.000 2.601 71 S HA 0.126 4.603 4.470 0.012 0.000 0.271 71 S C 1.621 176.279 174.600 0.098 0.000 1.305 71 S CA -0.790 57.463 58.200 0.088 0.000 1.022 71 S CB 1.022 64.283 63.200 0.100 0.000 0.940 71 S HN 0.498 nan 8.310 nan 0.000 0.525 72 M N 1.639 121.300 119.600 0.101 0.000 2.144 72 M HA -0.118 4.369 4.480 0.012 0.000 0.260 72 M C 2.166 178.585 176.300 0.198 0.000 1.067 72 M CA 1.866 57.229 55.300 0.106 0.000 1.095 72 M CB -2.364 30.331 32.600 0.157 0.000 1.365 72 M HN 0.874 nan 8.290 nan 0.000 0.406 73 T N 0.267 114.972 114.554 0.252 0.000 2.720 73 T HA -0.154 4.203 4.350 0.012 0.000 0.268 73 T C 1.496 176.356 174.700 0.267 0.000 1.037 73 T CA 1.467 63.745 62.100 0.296 0.000 1.144 73 T CB -0.347 68.637 68.868 0.193 0.000 0.864 73 T HN 0.349 nan 8.240 nan 0.000 0.444 74 D N 0.829 121.356 120.400 0.212 0.000 2.182 74 D HA -0.073 4.574 4.640 0.012 0.000 0.201 74 D C 2.244 178.658 176.300 0.190 0.000 0.986 74 D CA 0.858 54.999 54.000 0.235 0.000 0.847 74 D CB -0.033 40.887 40.800 0.199 0.000 0.942 74 D HN 0.217 nan 8.370 nan 0.000 0.467 75 K N 0.226 120.694 120.400 0.114 0.000 2.057 75 K HA -0.110 4.218 4.320 0.012 0.000 0.206 75 K C 2.151 178.836 176.600 0.142 0.000 1.050 75 K CA 0.697 57.016 56.287 0.052 0.000 0.935 75 K CB -0.591 31.864 32.500 -0.076 0.000 0.715 75 K HN 0.314 nan 8.250 nan 0.000 0.439 76 Y N 0.997 121.431 120.300 0.223 0.000 2.293 76 Y HA -0.048 4.510 4.550 0.012 0.000 0.291 76 Y C 2.295 178.325 175.900 0.218 0.000 1.137 76 Y CA 0.989 59.215 58.100 0.210 0.000 1.202 76 Y CB -0.157 38.386 38.460 0.139 0.000 0.990 76 Y HN 0.016 nan 8.280 nan 0.000 0.537 77 R N -0.570 120.140 120.500 0.350 0.000 2.189 77 R HA -0.101 4.247 4.340 0.012 0.000 0.218 77 R C 1.960 178.427 176.300 0.279 0.000 1.074 77 R CA 0.876 57.157 56.100 0.303 0.000 0.991 77 R CB -0.333 30.162 30.300 0.325 0.000 0.883 77 R HN 0.301 nan 8.270 nan 0.000 0.457 78 L N -0.232 121.128 121.223 0.228 0.000 2.068 78 L HA -0.085 4.262 4.340 0.012 0.000 0.204 78 L C 2.059 179.006 176.870 0.129 0.000 1.076 78 L CA 1.759 56.674 54.840 0.125 0.000 0.753 78 L CB -0.439 41.639 42.059 0.032 0.000 0.910 78 L HN 0.153 nan 8.230 nan 0.000 0.439 79 H N -0.667 118.515 119.070 0.187 0.000 2.319 79 H HA -0.180 4.384 4.556 0.012 0.000 0.299 79 H C 2.168 177.706 175.328 0.350 0.000 1.092 79 H CA 2.163 58.391 56.048 0.300 0.000 1.302 79 H CB -0.142 29.823 29.762 0.339 0.000 1.373 79 H HN 0.305 nan 8.280 nan 0.000 0.497 80 L N 0.333 121.776 121.223 0.368 0.000 2.131 80 L HA -0.124 4.224 4.340 0.012 0.000 0.210 80 L C 2.609 179.617 176.870 0.229 0.000 1.092 80 L CA 1.486 56.476 54.840 0.251 0.000 0.759 80 L CB -0.701 41.473 42.059 0.191 0.000 0.903 80 L HN 0.027 nan 8.230 nan 0.000 0.435 81 S N -1.825 113.997 115.700 0.204 0.000 2.406 81 S HA -0.078 4.399 4.470 0.012 0.000 0.228 81 S C 1.890 176.571 174.600 0.134 0.000 1.020 81 S CA 1.070 59.358 58.200 0.146 0.000 0.965 81 S CB -0.170 63.098 63.200 0.113 0.000 0.798 81 S HN 0.306 nan 8.310 nan 0.000 0.488 82 V N 1.946 121.958 119.914 0.163 0.000 2.358 82 V HA -0.065 4.062 4.120 0.012 0.000 0.246 82 V C 2.805 179.033 176.094 0.224 0.000 1.047 82 V CA 1.611 63.995 62.300 0.139 0.000 1.035 82 V CB -1.275 30.581 31.823 0.054 0.000 0.658 82 V HN 0.564 nan 8.190 nan 0.000 0.452 83 A N 0.314 123.355 122.820 0.367 0.000 1.877 83 A HA -0.247 4.080 4.320 0.012 0.000 0.216 83 A C 1.973 179.704 177.584 0.246 0.000 1.186 83 A CA 2.121 54.381 52.037 0.372 0.000 0.620 83 A CB -0.689 18.503 19.000 0.321 0.000 0.822 83 A HN 0.529 nan 8.150 nan 0.000 0.443 84 D N -0.512 120.007 120.400 0.198 0.000 2.144 84 D HA -0.113 4.535 4.640 0.012 0.000 0.199 84 D C 1.809 178.177 176.300 0.112 0.000 0.984 84 D CA 1.159 55.244 54.000 0.141 0.000 0.834 84 D CB -0.408 40.445 40.800 0.088 0.000 0.955 84 D HN 0.356 nan 8.370 nan 0.000 0.465 85 L N 0.008 121.283 121.223 0.086 0.000 2.093 85 L HA -0.082 4.265 4.340 0.012 0.000 0.208 85 L C 1.949 178.854 176.870 0.058 0.000 1.085 85 L CA 1.077 55.939 54.840 0.037 0.000 0.755 85 L CB -0.255 41.816 42.059 0.019 0.000 0.904 85 L HN -0.056 nan 8.230 nan 0.000 0.435 86 L N -1.466 119.821 121.223 0.108 0.000 2.093 86 L HA -0.187 4.160 4.340 0.012 0.000 0.208 86 L C 2.196 179.139 176.870 0.123 0.000 1.085 86 L CA 1.775 56.684 54.840 0.114 0.000 0.755 86 L CB -0.821 41.327 42.059 0.148 0.000 0.904 86 L HN 0.356 nan 8.230 nan 0.000 0.435 87 F N -0.226 119.725 119.950 0.002 0.000 2.098 87 F HA -0.190 4.344 4.527 0.012 0.000 0.294 87 F C 2.400 178.134 175.800 -0.110 0.000 1.107 87 F CA 1.713 59.674 58.000 -0.065 0.000 1.234 87 F CB -0.302 38.626 39.000 -0.121 0.000 1.002 87 F HN -0.036 nan 8.300 nan 0.000 0.472 88 V N -0.047 119.760 119.914 -0.178 0.000 2.380 88 V HA -0.294 3.833 4.120 0.012 0.000 0.251 88 V C 2.162 178.246 176.094 -0.018 0.000 1.063 88 V CA 2.118 64.301 62.300 -0.195 0.000 1.055 88 V CB -1.374 30.389 31.823 -0.100 0.000 0.657 88 V HN 0.536 nan 8.190 nan 0.000 0.455 89 I N 1.844 122.431 120.570 0.028 0.000 3.010 89 I HA -0.156 4.022 4.170 0.012 0.000 0.271 89 I C 2.206 178.397 176.117 0.123 0.000 1.293 89 I CA 1.711 63.095 61.300 0.140 0.000 1.452 89 I CB -0.072 37.992 38.000 0.106 0.000 1.082 89 I HN 0.717 nan 8.210 nan 0.000 0.484 90 T N -3.248 111.295 114.554 -0.019 0.000 3.023 90 T HA 0.155 4.512 4.350 0.012 0.000 0.253 90 T C 1.621 176.336 174.700 0.025 0.000 1.038 90 T CA -0.128 62.031 62.100 0.098 0.000 0.962 90 T CB -0.171 68.674 68.868 -0.038 0.000 1.018 90 T HN 0.248 nan 8.240 nan 0.000 0.521 91 L N 1.027 122.056 121.223 -0.323 0.000 2.131 91 L HA 0.062 4.410 4.340 0.012 0.000 0.210 91 L C -0.602 176.085 176.870 -0.305 0.000 1.092 91 L CA 1.123 55.693 54.840 -0.450 0.000 0.759 91 L CB -1.277 40.513 42.059 -0.449 0.000 0.903 91 L HN 0.254 nan 8.230 nan 0.000 0.435 92 P HA -0.155 nan 4.420 nan 0.000 0.218 92 P C 1.373 178.414 177.300 -0.431 0.000 1.149 92 P CA 1.386 64.157 63.100 -0.547 0.000 0.817 92 P CB -0.009 31.203 31.700 -0.812 0.000 0.785 93 F N -2.582 117.164 119.950 -0.340 0.000 2.146 93 F HA -0.097 4.437 4.527 0.013 0.000 0.298 93 F C 2.140 177.911 175.800 -0.049 0.000 1.096 93 F CA 0.958 58.664 58.000 -0.489 0.000 1.275 93 F CB -1.422 37.218 39.000 -0.600 0.000 1.008 93 F HN -0.091 nan 8.300 nan 0.000 0.480 94 W N 0.376 121.638 121.300 -0.063 0.000 2.358 94 W HA -0.084 4.584 4.660 0.013 0.000 0.303 94 W C 2.634 179.156 176.519 0.004 0.000 1.208 94 W CA 1.784 59.049 57.345 -0.133 0.000 1.274 94 W CB -1.047 28.052 29.460 -0.601 0.000 1.138 94 W HN -0.054 nan 8.180 nan 0.000 0.515 95 A N -0.259 122.691 122.820 0.216 0.000 1.877 95 A HA -0.171 4.156 4.320 0.012 0.000 0.216 95 A C 2.040 179.765 177.584 0.234 0.000 1.186 95 A CA 2.317 54.522 52.037 0.280 0.000 0.620 95 A CB -1.158 17.910 19.000 0.114 0.000 0.822 95 A HN 0.077 nan 8.150 nan 0.000 0.443 96 V N 0.611 120.648 119.914 0.206 0.000 2.307 96 V HA -0.264 3.864 4.120 0.012 0.000 0.245 96 V C 2.332 178.628 176.094 0.337 0.000 1.045 96 V CA 2.459 64.925 62.300 0.277 0.000 1.024 96 V CB -0.931 31.130 31.823 0.397 0.000 0.651 96 V HN 0.811 nan 8.190 nan 0.000 0.449 97 D N 0.319 120.978 120.400 0.432 0.000 2.190 97 D HA -0.198 4.450 4.640 0.012 0.000 0.200 97 D C 2.021 178.480 176.300 0.264 0.000 0.992 97 D CA 1.521 55.773 54.000 0.421 0.000 0.854 97 D CB -0.091 41.018 40.800 0.515 0.000 0.936 97 D HN 0.408 nan 8.370 nan 0.000 0.462 98 A N 0.345 123.325 122.820 0.267 0.000 1.845 98 A HA 0.017 4.344 4.320 0.012 0.000 0.215 98 A C 2.658 180.344 177.584 0.169 0.000 1.195 98 A CA 2.636 54.808 52.037 0.224 0.000 0.616 98 A CB -1.391 17.767 19.000 0.263 0.000 0.832 98 A HN 0.386 nan 8.150 nan 0.000 0.443 99 V N -1.828 118.185 119.914 0.165 0.000 2.446 99 V HA 0.512 4.639 4.120 0.012 0.000 0.244 99 V C 1.470 177.644 176.094 0.134 0.000 1.039 99 V CA 1.885 64.263 62.300 0.130 0.000 1.045 99 V CB -0.962 30.929 31.823 0.114 0.000 0.681 99 V HN 0.783 nan 8.190 nan 0.000 0.459 100 A N 0.104 123.027 122.820 0.172 0.000 2.435 100 A HA 0.671 4.998 4.320 0.012 0.000 0.296 100 A C 0.138 177.803 177.584 0.135 0.000 1.147 100 A CA -0.174 51.972 52.037 0.183 0.000 0.775 100 A CB 0.852 20.056 19.000 0.341 0.000 1.340 100 A HN 0.600 nan 8.150 nan 0.000 0.427 101 N N -0.151 118.525 118.700 -0.041 0.000 2.431 101 N HA 0.053 4.800 4.740 0.012 0.000 0.289 101 N C -0.228 175.105 175.510 -0.295 0.000 1.277 101 N CA -0.600 52.384 53.050 -0.109 0.000 0.972 101 N CB 0.237 38.651 38.487 -0.122 0.000 1.143 101 N HN 0.754 nan 8.380 nan 0.000 0.578 102 W N 0.575 121.668 121.300 -0.344 0.000 2.397 102 W HA 0.013 4.681 4.660 0.013 0.000 0.327 102 W C -0.421 175.671 176.519 -0.712 0.000 1.421 102 W CA -0.248 56.884 57.345 -0.356 0.000 1.288 102 W CB 0.290 29.687 29.460 -0.105 0.000 1.312 102 W HN 0.570 nan 8.180 nan 0.000 0.559 103 Y N 2.239 121.966 120.300 -0.954 0.000 2.441 103 Y HA 0.031 4.588 4.550 0.013 0.000 0.266 103 Y C 1.546 176.972 175.900 -0.790 0.000 1.093 103 Y CA -0.231 57.407 58.100 -0.771 0.000 1.246 103 Y CB -0.422 37.625 38.460 -0.688 0.000 1.262 103 Y HN 0.273 nan 8.280 nan 0.000 0.518 104 F N 0.718 120.382 119.950 -0.476 0.000 2.365 104 F HA 0.231 4.765 4.527 0.012 0.000 0.300 104 F C 1.652 177.272 175.800 -0.300 0.000 1.090 104 F CA 0.828 58.555 58.000 -0.456 0.000 1.408 104 F CB -0.706 37.903 39.000 -0.652 0.000 1.060 104 F HN 0.056 nan 8.300 nan 0.000 0.534 105 G N 0.562 109.248 108.800 -0.189 0.000 2.631 105 G HA2 -0.300 3.668 3.960 0.012 0.000 0.504 105 G HA3 -0.300 3.668 3.960 0.012 0.000 0.504 105 G C 0.061 175.135 174.900 0.291 0.000 1.306 105 G CA -0.033 45.103 45.100 0.060 0.000 0.897 105 G HN 0.181 nan 8.290 nan 0.000 0.520 106 N N -1.118 117.729 118.700 0.245 0.000 2.290 106 N HA 0.115 4.862 4.740 0.012 0.000 0.179 106 N C 2.097 177.759 175.510 0.253 0.000 1.016 106 N CA 2.042 55.244 53.050 0.253 0.000 0.871 106 N CB -0.178 38.413 38.487 0.173 0.000 0.987 106 N HN 0.548 nan 8.380 nan 0.000 0.431 107 F N 0.176 120.195 119.950 0.114 0.000 2.134 107 F HA -0.045 4.489 4.527 0.012 0.000 0.299 107 F C 1.570 177.429 175.800 0.098 0.000 1.097 107 F CA 0.879 58.934 58.000 0.092 0.000 1.264 107 F CB -0.013 39.020 39.000 0.055 0.000 1.001 107 F HN 0.025 nan 8.300 nan 0.000 0.479 108 L N -0.261 121.000 121.223 0.062 0.000 2.291 108 L HA -0.129 4.218 4.340 0.012 0.000 0.214 108 L C 2.627 179.536 176.870 0.065 0.000 1.120 108 L CA 1.050 55.834 54.840 -0.093 0.000 0.799 108 L CB -1.201 40.794 42.059 -0.107 0.000 0.925 108 L HN 0.486 nan 8.230 nan 0.000 0.446 109 c N -0.203 118.602 118.600 0.340 0.000 2.432 109 c HA -0.187 4.390 4.570 0.012 0.000 0.277 109 c C 2.816 177.012 174.090 0.176 0.000 1.249 109 c CA 0.911 57.483 56.329 0.406 0.000 1.725 109 c CB -0.533 42.166 42.510 0.315 0.000 2.028 109 c HN 0.492 nan 8.230 nan 0.000 0.477 110 K N 0.711 121.138 120.400 0.043 0.000 2.062 110 K HA 0.006 4.334 4.320 0.012 0.000 0.205 110 K C 2.355 178.916 176.600 -0.065 0.000 1.051 110 K CA 1.412 57.692 56.287 -0.013 0.000 0.941 110 K CB -0.363 32.145 32.500 0.013 0.000 0.719 110 K HN 0.545 nan 8.250 nan 0.000 0.440 111 A N 1.417 124.112 122.820 -0.207 0.000 1.908 111 A HA -0.160 4.168 4.320 0.012 0.000 0.218 111 A C 2.407 179.911 177.584 -0.133 0.000 1.181 111 A CA 2.037 53.924 52.037 -0.250 0.000 0.627 111 A CB -0.950 17.783 19.000 -0.445 0.000 0.818 111 A HN 0.221 nan 8.150 nan 0.000 0.445 112 V N -3.066 116.778 119.914 -0.117 0.000 2.548 112 V HA -0.192 3.936 4.120 0.012 0.000 0.249 112 V C 2.102 178.192 176.094 -0.007 0.000 1.055 112 V CA 2.443 64.699 62.300 -0.073 0.000 1.065 112 V CB -1.380 30.365 31.823 -0.131 0.000 0.681 112 V HN 0.611 nan 8.190 nan 0.000 0.462 113 H N 1.143 120.190 119.070 -0.039 0.000 2.395 113 H HA 0.010 4.574 4.556 0.013 0.000 0.299 113 H C 2.403 177.748 175.328 0.028 0.000 1.070 113 H CA 2.289 58.336 56.048 -0.002 0.000 1.356 113 H CB -0.058 29.641 29.762 -0.105 0.000 1.401 113 H HN 0.495 nan 8.280 nan 0.000 0.524 114 V N -1.106 118.807 119.914 -0.002 0.000 2.453 114 V HA -0.144 3.983 4.120 0.012 0.000 0.247 114 V C 2.086 178.181 176.094 0.002 0.000 1.048 114 V CA 1.578 63.786 62.300 -0.152 0.000 1.049 114 V CB -0.668 30.835 31.823 -0.534 0.000 0.672 114 V HN 0.330 nan 8.190 nan 0.000 0.457 115 I N -0.384 120.232 120.570 0.077 0.000 2.202 115 I HA -0.170 4.007 4.170 0.012 0.000 0.242 115 I C 2.617 178.886 176.117 0.254 0.000 1.091 115 I CA 2.404 63.797 61.300 0.155 0.000 1.368 115 I CB -0.529 37.552 38.000 0.136 0.000 1.058 115 I HN 0.443 nan 8.210 nan 0.000 0.410 116 Y N 1.842 122.275 120.300 0.222 0.000 2.165 116 Y HA -0.305 4.252 4.550 0.012 0.000 0.286 116 Y C 2.604 178.538 175.900 0.056 0.000 1.155 116 Y CA 2.296 60.561 58.100 0.275 0.000 1.164 116 Y CB -0.690 38.021 38.460 0.420 0.000 0.978 116 Y HN 0.053 nan 8.280 nan 0.000 0.513 117 T N -0.222 114.324 114.554 -0.014 0.000 2.821 117 T HA -0.153 4.204 4.350 0.012 0.000 0.267 117 T C 2.054 176.702 174.700 -0.086 0.000 1.046 117 T CA 1.469 63.480 62.100 -0.149 0.000 1.139 117 T CB -0.717 68.177 68.868 0.043 0.000 0.871 117 T HN 0.229 nan 8.240 nan 0.000 0.454 118 V N 2.693 122.616 119.914 0.017 0.000 2.261 118 V HA -0.197 3.930 4.120 0.012 0.000 0.246 118 V C 2.567 178.665 176.094 0.007 0.000 1.047 118 V CA 1.734 64.079 62.300 0.075 0.000 1.015 118 V CB -0.639 31.279 31.823 0.158 0.000 0.642 118 V HN 0.609 nan 8.190 nan 0.000 0.446 119 N N -0.173 118.519 118.700 -0.013 0.000 2.205 119 N HA -0.190 4.557 4.740 0.012 0.000 0.186 119 N C 1.908 177.299 175.510 -0.199 0.000 1.015 119 N CA 1.357 54.374 53.050 -0.055 0.000 0.862 119 N CB -0.017 38.443 38.487 -0.046 0.000 0.986 119 N HN 0.336 nan 8.380 nan 0.000 0.429 120 L N 0.737 121.716 121.223 -0.407 0.000 1.961 120 L HA -0.151 4.197 4.340 0.012 0.000 0.210 120 L C 1.767 178.378 176.870 -0.432 0.000 1.072 120 L CA 1.789 56.258 54.840 -0.618 0.000 0.749 120 L CB -1.185 40.283 42.059 -0.984 0.000 0.889 120 L HN 0.173 nan 8.230 nan 0.000 0.432 121 Y N -0.781 119.436 120.300 -0.138 0.000 2.337 121 Y HA -0.112 4.445 4.550 0.012 0.000 0.293 121 Y C 2.841 178.740 175.900 -0.002 0.000 1.123 121 Y CA 1.075 59.171 58.100 -0.007 0.000 1.201 121 Y CB -1.037 37.420 38.460 -0.005 0.000 1.011 121 Y HN 0.397 nan 8.280 nan 0.000 0.545 122 S N -0.599 115.080 115.700 -0.035 0.000 2.357 122 S HA -0.188 4.289 4.470 0.012 0.000 0.221 122 S C 2.262 176.718 174.600 -0.241 0.000 1.031 122 S CA 1.016 59.049 58.200 -0.278 0.000 0.982 122 S CB -1.119 61.708 63.200 -0.623 0.000 0.853 122 S HN 0.487 nan 8.310 nan 0.000 0.458 123 S N 1.755 117.357 115.700 -0.164 0.000 2.359 123 S HA -0.106 4.372 4.470 0.012 0.000 0.224 123 S C 1.908 176.276 174.600 -0.387 0.000 1.035 123 S CA 1.189 59.288 58.200 -0.168 0.000 1.018 123 S CB -1.326 61.888 63.200 0.023 0.000 0.876 123 S HN 0.411 nan 8.310 nan 0.000 0.448 124 V N 0.277 119.965 119.914 -0.377 0.000 2.343 124 V HA -0.096 4.032 4.120 0.012 0.000 0.247 124 V C 2.055 177.883 176.094 -0.444 0.000 1.051 124 V CA 1.841 63.819 62.300 -0.537 0.000 1.036 124 V CB -0.779 30.821 31.823 -0.371 0.000 0.654 124 V HN 0.727 nan 8.190 nan 0.000 0.451 125 W N -0.569 120.627 121.300 -0.174 0.000 2.519 125 W HA 0.087 4.754 4.660 0.012 0.000 0.266 125 W C 2.165 178.616 176.519 -0.114 0.000 1.253 125 W CA 0.658 57.942 57.345 -0.100 0.000 1.274 125 W CB -0.272 29.136 29.460 -0.087 0.000 1.114 125 W HN 0.192 nan 8.180 nan 0.000 0.596 126 I N -0.116 120.402 120.570 -0.087 0.000 2.252 126 I HA -0.302 3.876 4.170 0.012 0.000 0.245 126 I C 2.123 178.173 176.117 -0.111 0.000 1.102 126 I CA 1.264 62.491 61.300 -0.122 0.000 1.385 126 I CB -0.483 37.448 38.000 -0.114 0.000 1.064 126 I HN -0.084 nan 8.210 nan 0.000 0.414 127 L N 0.245 121.357 121.223 -0.186 0.000 2.083 127 L HA -0.188 4.159 4.340 0.012 0.000 0.209 127 L C 2.736 179.539 176.870 -0.113 0.000 1.083 127 L CA 1.276 56.007 54.840 -0.182 0.000 0.752 127 L CB -0.728 41.138 42.059 -0.322 0.000 0.899 127 L HN 0.226 nan 8.230 nan 0.000 0.433 128 A N -0.622 122.132 122.820 -0.111 0.000 1.969 128 A HA -0.171 4.156 4.320 0.012 0.000 0.218 128 A C 2.033 179.593 177.584 -0.040 0.000 1.169 128 A CA 1.297 53.285 52.037 -0.082 0.000 0.635 128 A CB -0.629 18.287 19.000 -0.141 0.000 0.810 128 A HN 0.308 nan 8.150 nan 0.000 0.445 129 F N -0.101 119.714 119.950 -0.225 0.000 2.259 129 F HA 0.039 4.573 4.527 0.012 0.000 0.298 129 F C 2.034 177.418 175.800 -0.692 0.000 1.088 129 F CA 0.829 58.589 58.000 -0.399 0.000 1.358 129 F CB -0.155 38.588 39.000 -0.429 0.000 1.040 129 F HN 0.125 nan 8.300 nan 0.000 0.505 130 I N -1.641 118.662 120.570 -0.445 0.000 2.286 130 I HA -0.274 3.903 4.170 0.012 0.000 0.245 130 I C 2.605 178.647 176.117 -0.124 0.000 1.104 130 I CA 1.292 62.406 61.300 -0.310 0.000 1.397 130 I CB -0.644 37.291 38.000 -0.108 0.000 1.072 130 I HN 0.026 nan 8.210 nan 0.000 0.417 131 S N 0.893 116.544 115.700 -0.081 0.000 2.382 131 S HA -0.112 4.366 4.470 0.012 0.000 0.228 131 S C 2.032 176.514 174.600 -0.197 0.000 1.027 131 S CA 0.995 59.144 58.200 -0.084 0.000 0.991 131 S CB -0.100 63.110 63.200 0.017 0.000 0.823 131 S HN 0.264 nan 8.310 nan 0.000 0.469 132 L N 1.551 122.658 121.223 -0.193 0.000 2.109 132 L HA -0.018 4.329 4.340 0.012 0.000 0.207 132 L C 2.161 178.999 176.870 -0.054 0.000 1.086 132 L CA 1.984 56.717 54.840 -0.179 0.000 0.760 132 L CB -1.532 40.333 42.059 -0.322 0.000 0.910 132 L HN 0.392 nan 8.230 nan 0.000 0.437 133 D N -0.632 119.736 120.400 -0.054 0.000 2.097 133 D HA -0.193 4.455 4.640 0.012 0.000 0.195 133 D C 2.176 178.506 176.300 0.049 0.000 0.989 133 D CA 0.934 54.970 54.000 0.061 0.000 0.827 133 D CB 0.238 41.127 40.800 0.149 0.000 0.966 133 D HN -0.008 nan 8.370 nan 0.000 0.456 134 R N -0.565 119.930 120.500 -0.007 0.000 2.152 134 R HA -0.162 4.186 4.340 0.012 0.000 0.232 134 R C 2.073 178.334 176.300 -0.065 0.000 1.117 134 R CA 0.734 56.809 56.100 -0.041 0.000 0.981 134 R CB -0.925 29.318 30.300 -0.095 0.000 0.870 134 R HN 0.474 nan 8.270 nan 0.000 0.451 135 Y N 1.225 121.422 120.300 -0.173 0.000 2.130 135 Y HA -0.111 4.446 4.550 0.013 0.000 0.287 135 Y C 2.208 178.074 175.900 -0.057 0.000 1.124 135 Y CA 1.360 59.370 58.100 -0.150 0.000 1.118 135 Y CB -0.486 37.881 38.460 -0.155 0.000 0.994 135 Y HN -0.142 nan 8.280 nan 0.000 0.497 136 L N 0.253 121.536 121.223 0.100 0.000 1.990 136 L HA -0.283 4.065 4.340 0.012 0.000 0.213 136 L C 2.804 179.681 176.870 0.012 0.000 1.072 136 L CA 1.512 56.412 54.840 0.099 0.000 0.755 136 L CB -1.112 41.039 42.059 0.153 0.000 0.889 136 L HN 0.392 nan 8.230 nan 0.000 0.432 137 A N -0.311 122.516 122.820 0.011 0.000 1.972 137 A HA -0.145 4.183 4.320 0.012 0.000 0.219 137 A C 2.168 179.730 177.584 -0.036 0.000 1.169 137 A CA 1.617 53.659 52.037 0.009 0.000 0.635 137 A CB -0.483 18.542 19.000 0.041 0.000 0.810 137 A HN 0.428 nan 8.150 nan 0.000 0.446 138 I N -1.220 119.289 120.570 -0.102 0.000 2.729 138 I HA -0.062 4.115 4.170 0.012 0.000 0.256 138 I C 2.117 178.079 176.117 -0.258 0.000 1.115 138 I CA 0.561 61.775 61.300 -0.143 0.000 1.446 138 I CB -0.355 37.563 38.000 -0.136 0.000 1.176 138 I HN 0.082 nan 8.210 nan 0.000 0.446 139 V N 0.414 120.029 119.914 -0.498 0.000 2.490 139 V HA -0.201 3.927 4.120 0.012 0.000 0.250 139 V C 0.985 176.612 176.094 -0.778 0.000 1.061 139 V CA 1.514 63.339 62.300 -0.791 0.000 1.064 139 V CB -0.831 30.244 31.823 -1.245 0.000 0.670 139 V HN 0.420 nan 8.190 nan 0.000 0.461 140 H N -1.038 117.884 119.070 -0.246 0.000 2.471 140 H HA 0.578 5.141 4.556 0.012 0.000 0.234 140 H C 1.387 176.665 175.328 -0.083 0.000 1.388 140 H CA -0.057 55.907 56.048 -0.139 0.000 1.198 140 H CB 0.577 30.254 29.762 -0.142 0.000 1.714 140 H HN 0.274 nan 8.280 nan 0.000 0.536 141 A N 0.938 123.763 122.820 0.008 0.000 1.903 141 A HA -0.260 4.068 4.320 0.012 0.000 0.219 141 A C 2.514 180.108 177.584 0.018 0.000 1.191 141 A CA 2.852 54.895 52.037 0.011 0.000 0.638 141 A CB -0.584 18.422 19.000 0.010 0.000 0.823 141 A HN 0.575 nan 8.150 nan 0.000 0.451 142 T N -0.864 113.701 114.554 0.019 0.000 2.814 142 T HA -0.114 4.243 4.350 0.012 0.000 0.254 142 T C 1.218 175.915 174.700 -0.004 0.000 1.037 142 T CA 1.147 63.243 62.100 -0.006 0.000 1.143 142 T CB -1.040 67.825 68.868 -0.006 0.000 0.866 142 T HN 0.770 nan 8.240 nan 0.000 0.431 143 N N 1.410 120.115 118.700 0.008 0.000 2.413 143 N HA 0.126 4.874 4.740 0.012 0.000 0.207 143 N C 1.090 176.595 175.510 -0.009 0.000 1.206 143 N CA 0.289 53.335 53.050 -0.007 0.000 0.832 143 N CB 0.194 38.672 38.487 -0.015 0.000 1.037 143 N HN 0.468 nan 8.380 nan 0.000 0.467 144 S N -0.188 115.519 115.700 0.011 0.000 2.754 144 S HA 0.049 4.526 4.470 0.012 0.000 0.247 144 S C 1.238 175.854 174.600 0.027 0.000 1.031 144 S CA -0.644 57.568 58.200 0.020 0.000 1.014 144 S CB 0.120 63.353 63.200 0.055 0.000 0.918 144 S HN 0.353 nan 8.310 nan 0.000 0.519 145 Q N 0.948 120.758 119.800 0.016 0.000 2.291 145 Q HA 0.138 4.485 4.340 0.012 0.000 0.206 145 Q C 2.033 178.049 176.000 0.026 0.000 0.976 145 Q CA 1.167 56.982 55.803 0.020 0.000 0.875 145 Q CB -0.293 28.450 28.738 0.009 0.000 0.927 145 Q HN 0.509 nan 8.270 nan 0.000 0.450 146 R N -0.044 120.469 120.500 0.021 0.000 2.142 146 R HA 0.091 4.438 4.340 0.012 0.000 0.204 146 R C -0.712 175.611 176.300 0.039 0.000 1.059 146 R CA 0.230 56.346 56.100 0.026 0.000 1.055 146 R CB -0.484 29.824 30.300 0.014 0.000 0.976 146 R HN 0.246 nan 8.270 nan 0.000 0.483 147 P HA -0.208 nan 4.420 nan 0.000 0.217 147 P C 0.551 177.896 177.300 0.075 0.000 1.148 147 P CA 1.583 64.706 63.100 0.040 0.000 0.834 147 P CB 0.007 31.722 31.700 0.025 0.000 0.783 148 R N -0.254 120.299 120.500 0.088 0.000 2.057 148 R HA 0.026 4.374 4.340 0.012 0.000 0.224 148 R C 2.638 179.011 176.300 0.122 0.000 1.136 148 R CA 0.744 56.922 56.100 0.130 0.000 0.968 148 R CB -0.688 29.690 30.300 0.131 0.000 0.863 148 R HN 0.079 nan 8.270 nan 0.000 0.433 149 K N 1.050 121.498 120.400 0.081 0.000 2.015 149 K HA -0.246 4.082 4.320 0.012 0.000 0.220 149 K C 2.016 178.663 176.600 0.078 0.000 1.055 149 K CA 1.797 58.121 56.287 0.063 0.000 0.951 149 K CB -0.320 32.208 32.500 0.046 0.000 0.725 149 K HN 0.020 nan 8.250 nan 0.000 0.449 150 L N 1.177 122.449 121.223 0.083 0.000 2.042 150 L HA -0.183 4.165 4.340 0.012 0.000 0.210 150 L C 2.484 179.441 176.870 0.145 0.000 1.076 150 L CA 1.211 56.110 54.840 0.097 0.000 0.749 150 L CB -0.527 41.578 42.059 0.078 0.000 0.893 150 L HN 0.276 nan 8.230 nan 0.000 0.432 151 L N -1.218 120.110 121.223 0.175 0.000 2.083 151 L HA -0.142 4.206 4.340 0.012 0.000 0.209 151 L C 2.363 179.460 176.870 0.378 0.000 1.083 151 L CA 1.832 56.844 54.840 0.286 0.000 0.752 151 L CB -0.521 41.686 42.059 0.246 0.000 0.899 151 L HN 0.254 nan 8.230 nan 0.000 0.433 152 A N -1.274 121.669 122.820 0.205 0.000 1.935 152 A HA -0.089 4.239 4.320 0.012 0.000 0.214 152 A C 2.136 179.702 177.584 -0.029 0.000 1.178 152 A CA 1.253 53.231 52.037 -0.098 0.000 0.640 152 A CB -0.322 18.475 19.000 -0.337 0.000 0.825 152 A HN 0.506 nan 8.150 nan 0.000 0.447 153 E N -0.657 119.599 120.200 0.092 0.000 2.250 153 E HA -0.015 4.343 4.350 0.012 0.000 0.192 153 E C 1.574 178.353 176.600 0.300 0.000 0.986 153 E CA 0.726 57.238 56.400 0.187 0.000 0.849 153 E CB 0.197 29.968 29.700 0.118 0.000 0.797 153 E HN 0.416 nan 8.360 nan 0.000 0.482 154 K N -0.157 120.391 120.400 0.247 0.000 2.363 154 K HA 0.120 4.448 4.320 0.012 0.000 0.215 154 K C 2.115 178.885 176.600 0.283 0.000 1.179 154 K CA 0.422 56.866 56.287 0.261 0.000 0.856 154 K CB -0.256 32.337 32.500 0.155 0.000 1.371 154 K HN -0.067 nan 8.250 nan 0.000 0.455 155 V N 2.383 122.444 119.914 0.245 0.000 2.568 155 V HA -0.156 3.971 4.120 0.012 0.000 0.253 155 V C 2.388 178.582 176.094 0.166 0.000 1.072 155 V CA 1.309 63.774 62.300 0.275 0.000 1.084 155 V CB -0.564 31.475 31.823 0.361 0.000 0.676 155 V HN 0.056 nan 8.190 nan 0.000 0.469 156 V N -0.959 118.940 119.914 -0.024 0.000 2.626 156 V HA -0.229 3.898 4.120 0.012 0.000 0.252 156 V C 2.073 177.970 176.094 -0.329 0.000 1.067 156 V CA 1.870 63.851 62.300 -0.531 0.000 1.081 156 V CB -0.377 31.073 31.823 -0.621 0.000 0.686 156 V HN 0.615 nan 8.190 nan 0.000 0.468 157 Y N -1.781 118.575 120.300 0.093 0.000 2.231 157 Y HA -0.034 4.524 4.550 0.012 0.000 0.294 157 Y C 2.411 178.395 175.900 0.139 0.000 1.120 157 Y CA 1.688 59.923 58.100 0.225 0.000 1.141 157 Y CB -0.437 38.109 38.460 0.142 0.000 1.022 157 Y HN 0.044 nan 8.280 nan 0.000 0.523 158 V N -0.535 119.513 119.914 0.224 0.000 2.379 158 V HA -0.159 3.968 4.120 0.012 0.000 0.245 158 V C 2.176 178.303 176.094 0.055 0.000 1.044 158 V CA 2.292 64.671 62.300 0.131 0.000 1.036 158 V CB -0.774 31.121 31.823 0.120 0.000 0.664 158 V HN 0.541 nan 8.190 nan 0.000 0.453 159 G N -1.938 106.874 108.800 0.021 0.000 2.744 159 G HA2 0.044 4.012 3.960 0.012 0.000 0.211 159 G HA3 0.044 4.012 3.960 0.012 0.000 0.211 159 G C 1.236 176.023 174.900 -0.188 0.000 1.146 159 G CA 1.106 46.191 45.100 -0.026 0.000 0.787 159 G HN 0.427 nan 8.290 nan 0.000 0.534 160 V N -1.580 118.149 119.914 -0.307 0.000 2.950 160 V HA 0.175 4.302 4.120 0.012 0.000 0.231 160 V C 2.114 177.981 176.094 -0.379 0.000 1.205 160 V CA 0.300 62.331 62.300 -0.449 0.000 1.239 160 V CB -0.669 30.718 31.823 -0.727 0.000 1.050 160 V HN 0.404 nan 8.190 nan 0.000 0.498 161 W N 0.264 121.498 121.300 -0.109 0.000 2.381 161 W HA -0.033 4.635 4.660 0.012 0.000 0.301 161 W C 2.172 178.702 176.519 0.018 0.000 1.205 161 W CA 0.816 58.156 57.345 -0.009 0.000 1.285 161 W CB -0.411 29.084 29.460 0.058 0.000 1.133 161 W HN 0.141 nan 8.180 nan 0.000 0.521 162 I N 0.306 121.003 120.570 0.211 0.000 2.163 162 I HA -0.190 3.988 4.170 0.012 0.000 0.240 162 I C -0.714 175.430 176.117 0.046 0.000 1.081 162 I CA 1.548 62.925 61.300 0.129 0.000 1.353 162 I CB -1.764 36.300 38.000 0.107 0.000 1.054 162 I HN -0.207 nan 8.210 nan 0.000 0.407 163 P HA -0.084 nan 4.420 nan 0.000 0.221 163 P C 1.437 178.675 177.300 -0.104 0.000 1.150 163 P CA 1.479 64.518 63.100 -0.103 0.000 0.800 163 P CB -0.089 31.489 31.700 -0.204 0.000 0.787 164 A N -0.617 122.164 122.820 -0.065 0.000 1.902 164 A HA -0.169 4.158 4.320 0.012 0.000 0.217 164 A C 2.081 179.700 177.584 0.058 0.000 1.181 164 A CA 1.503 53.537 52.037 -0.005 0.000 0.623 164 A CB -1.613 17.384 19.000 -0.006 0.000 0.818 164 A HN 0.124 nan 8.150 nan 0.000 0.443 165 L N -0.669 120.612 121.223 0.098 0.000 2.156 165 L HA -0.034 4.314 4.340 0.012 0.000 0.208 165 L C 2.378 179.307 176.870 0.100 0.000 1.095 165 L CA 0.928 55.844 54.840 0.128 0.000 0.770 165 L CB -0.317 41.847 42.059 0.174 0.000 0.914 165 L HN 0.358 nan 8.230 nan 0.000 0.439 166 L N -1.249 120.007 121.223 0.053 0.000 2.141 166 L HA -0.206 4.141 4.340 0.012 0.000 0.209 166 L C 2.100 178.978 176.870 0.013 0.000 1.094 166 L CA 1.034 55.897 54.840 0.038 0.000 0.763 166 L CB -0.422 41.639 42.059 0.003 0.000 0.908 166 L HN 0.244 nan 8.230 nan 0.000 0.437 167 L N -1.399 119.796 121.223 -0.046 0.000 2.492 167 L HA -0.063 4.285 4.340 0.012 0.000 0.223 167 L C 2.220 179.079 176.870 -0.019 0.000 1.132 167 L CA 0.522 55.312 54.840 -0.084 0.000 0.850 167 L CB -0.422 41.443 42.059 -0.324 0.000 0.966 167 L HN 0.139 nan 8.230 nan 0.000 0.454 168 T N -0.345 114.201 114.554 -0.012 0.000 3.100 168 T HA 0.118 4.476 4.350 0.012 0.000 0.253 168 T C 1.809 176.382 174.700 -0.212 0.000 1.118 168 T CA 0.310 62.339 62.100 -0.118 0.000 1.058 168 T CB 0.008 68.795 68.868 -0.135 0.000 0.953 168 T HN 0.137 nan 8.240 nan 0.000 0.515 169 I N 1.954 122.546 120.570 0.037 0.000 2.179 169 I HA -0.067 4.110 4.170 0.012 0.000 0.242 169 I C -0.913 175.243 176.117 0.064 0.000 1.088 169 I CA 1.120 62.547 61.300 0.213 0.000 1.357 169 I CB -1.037 37.090 38.000 0.211 0.000 1.051 169 I HN 0.119 nan 8.210 nan 0.000 0.409 170 P HA -0.093 nan 4.420 nan 0.000 0.236 170 P C 0.213 177.465 177.300 -0.080 0.000 1.172 170 P CA 1.262 64.330 63.100 -0.053 0.000 0.759 170 P CB -0.075 31.586 31.700 -0.065 0.000 0.843 171 D N -2.648 117.678 120.400 -0.124 0.000 2.423 171 D HA 0.119 4.766 4.640 0.012 0.000 0.208 171 D C 1.236 177.434 176.300 -0.170 0.000 1.068 171 D CA 0.237 54.146 54.000 -0.151 0.000 0.860 171 D CB -0.524 40.197 40.800 -0.131 0.000 0.992 171 D HN 0.144 nan 8.370 nan 0.000 0.504 172 F N 0.169 120.071 119.950 -0.079 0.000 2.407 172 F HA 0.071 4.605 4.527 0.012 0.000 0.299 172 F C 1.787 177.516 175.800 -0.119 0.000 1.097 172 F CA 0.579 58.532 58.000 -0.077 0.000 1.422 172 F CB 0.245 39.215 39.000 -0.049 0.000 1.067 172 F HN -0.044 nan 8.300 nan 0.000 0.539 173 I N -1.838 118.711 120.570 -0.036 0.000 2.685 173 I HA -0.127 4.051 4.170 0.012 0.000 0.251 173 I C 1.344 177.345 176.117 -0.194 0.000 1.102 173 I CA 0.719 61.901 61.300 -0.197 0.000 1.442 173 I CB -0.199 37.451 38.000 -0.583 0.000 1.194 173 I HN -0.087 nan 8.210 nan 0.000 0.448 174 F N 1.344 121.229 119.950 -0.108 0.000 2.811 174 F HA 0.271 4.804 4.527 0.011 0.000 0.301 174 F C 1.133 176.715 175.800 -0.363 0.000 1.151 174 F CA -0.552 57.301 58.000 -0.243 0.000 1.412 174 F CB 0.040 38.780 39.000 -0.432 0.000 1.113 174 F HN -0.059 nan 8.300 nan 0.000 0.579 175 A N 1.237 123.937 122.820 -0.200 0.000 2.252 175 A HA 0.526 4.854 4.320 0.012 0.000 0.309 175 A C -0.350 177.135 177.584 -0.165 0.000 1.285 175 A CA -0.321 51.480 52.037 -0.393 0.000 0.900 175 A CB 0.171 18.855 19.000 -0.526 0.000 1.157 175 A HN 0.232 nan 8.150 nan 0.000 0.536 176 N N 0.842 119.474 118.700 -0.113 0.000 2.591 176 N HA 0.342 5.090 4.740 0.012 0.000 0.263 176 N C -1.344 174.231 175.510 0.109 0.000 1.308 176 N CA -0.503 52.586 53.050 0.065 0.000 0.837 176 N CB 2.059 40.646 38.487 0.166 0.000 1.548 176 N HN 0.271 nan 8.380 nan 0.000 0.493 177 V N 1.100 121.080 119.914 0.110 0.000 2.498 177 V HA 0.494 4.621 4.120 0.012 0.000 0.279 177 V C 0.485 176.701 176.094 0.203 0.000 1.048 177 V CA -0.252 62.117 62.300 0.116 0.000 0.967 177 V CB 0.894 32.816 31.823 0.165 0.000 0.988 177 V HN 0.809 nan 8.190 nan 0.000 0.473 178 S N 2.924 118.763 115.700 0.231 0.000 2.541 178 S HA 0.574 5.051 4.470 0.012 0.000 0.280 178 S C -0.841 173.816 174.600 0.095 0.000 1.112 178 S CA -0.909 57.360 58.200 0.114 0.000 0.925 178 S CB 1.823 64.944 63.200 -0.132 0.000 1.067 178 S HN 0.709 nan 8.310 nan 0.000 0.479 179 E N 0.850 121.034 120.200 -0.026 0.000 2.374 179 E HA 0.642 4.999 4.350 0.012 0.000 0.260 179 E C 0.189 176.695 176.600 -0.157 0.000 1.101 179 E CA -0.135 56.118 56.400 -0.244 0.000 0.907 179 E CB 1.267 30.759 29.700 -0.346 0.000 1.014 179 E HN 0.890 nan 8.360 nan 0.000 0.427 180 A N 1.698 124.413 122.820 -0.175 0.000 2.583 180 A HA 0.261 4.589 4.320 0.012 0.000 0.299 180 A C -1.477 176.044 177.584 -0.104 0.000 1.258 180 A CA -0.845 51.130 52.037 -0.103 0.000 0.682 180 A CB 0.721 19.692 19.000 -0.050 0.000 1.332 180 A HN 0.651 nan 8.150 nan 0.000 0.485 181 D N 1.034 121.395 120.400 -0.064 0.000 2.429 181 D HA 0.379 5.027 4.640 0.012 0.000 0.253 181 D C 0.694 176.965 176.300 -0.048 0.000 1.294 181 D CA 1.662 55.631 54.000 -0.052 0.000 1.063 181 D CB -0.503 40.278 40.800 -0.031 0.000 1.096 181 D HN 1.117 nan 8.370 nan 0.000 0.516 182 D N -0.892 119.467 120.400 -0.069 0.000 2.895 182 D HA -0.172 4.475 4.640 0.012 0.000 0.197 182 D C 0.456 176.723 176.300 -0.055 0.000 0.971 182 D CA 0.913 54.883 54.000 -0.050 0.000 0.997 182 D CB -1.797 38.992 40.800 -0.018 0.000 1.049 182 D HN 0.789 nan 8.370 nan 0.000 0.450 183 R N -2.347 118.093 120.500 -0.100 0.000 2.765 183 R HA 0.672 5.020 4.340 0.012 0.000 0.277 183 R C -1.038 175.188 176.300 -0.124 0.000 1.028 183 R CA -0.630 55.425 56.100 -0.074 0.000 0.860 183 R CB 0.127 30.425 30.300 -0.003 0.000 1.270 183 R HN 0.940 nan 8.270 nan 0.000 0.484 184 Y N -0.027 120.258 120.300 -0.025 0.000 2.354 184 Y HA 0.794 5.351 4.550 0.012 0.000 0.322 184 Y C 0.743 176.637 175.900 -0.010 0.000 1.253 184 Y CA -0.883 57.219 58.100 0.003 0.000 1.272 184 Y CB 1.684 40.174 38.460 0.051 0.000 1.255 184 Y HN 0.596 nan 8.280 nan 0.000 0.500 185 I N 2.541 123.195 120.570 0.140 0.000 2.468 185 I HA 0.221 4.398 4.170 0.012 0.000 0.285 185 I C -1.271 174.790 176.117 -0.094 0.000 1.039 185 I CA -0.520 60.787 61.300 0.013 0.000 1.074 185 I CB 1.276 39.321 38.000 0.075 0.000 1.228 185 I HN 0.562 nan 8.210 nan 0.000 0.436 186 c N 7.889 126.213 118.600 -0.459 0.000 2.255 186 c HA 0.761 5.339 4.570 0.012 0.000 0.326 186 c C -0.594 173.177 174.090 -0.532 0.000 1.258 186 c CA 0.092 56.021 56.329 -0.667 0.000 1.676 186 c CB -0.696 40.861 42.510 -1.590 0.000 2.314 186 c HN 0.948 nan 8.230 nan 0.000 0.509 187 D N 4.317 124.371 120.400 -0.577 0.000 2.710 187 D HA 0.189 4.836 4.640 0.012 0.000 0.276 187 D C -1.463 174.180 176.300 -1.096 0.000 1.267 187 D CA -0.692 52.877 54.000 -0.718 0.000 0.772 187 D CB 0.885 41.355 40.800 -0.550 0.000 1.299 187 D HN 0.654 nan 8.370 nan 0.000 0.421 188 R N 0.574 120.510 120.500 -0.939 0.000 2.288 188 R HA 0.313 4.660 4.340 0.012 0.000 0.330 188 R C -0.785 174.903 176.300 -1.020 0.000 1.069 188 R CA -0.163 55.401 56.100 -0.894 0.000 0.941 188 R CB 0.150 29.991 30.300 -0.764 0.000 0.998 188 R HN 0.160 nan 8.270 nan 0.000 0.452 189 F N 3.870 123.527 119.950 -0.488 0.000 2.313 189 F HA 0.272 4.806 4.527 0.012 0.000 0.369 189 F C 0.031 175.484 175.800 -0.579 0.000 1.109 189 F CA -0.757 57.005 58.000 -0.397 0.000 1.132 189 F CB 0.278 39.151 39.000 -0.211 0.000 1.291 189 F HN 0.375 nan 8.300 nan 0.000 0.496 190 Y N 3.458 123.578 120.300 -0.301 0.000 2.307 190 Y HA 0.249 4.805 4.550 0.011 0.000 0.324 190 Y C -0.990 174.574 175.900 -0.559 0.000 1.238 190 Y CA -1.818 55.854 58.100 -0.714 0.000 1.280 190 Y CB 0.378 38.590 38.460 -0.413 0.000 1.248 190 Y HN 0.395 nan 8.280 nan 0.000 0.508 191 P HA -0.175 nan 4.420 nan 0.000 0.216 191 P C -0.830 176.381 177.300 -0.147 0.000 1.153 191 P CA 1.820 64.659 63.100 -0.435 0.000 0.858 191 P CB 0.160 31.483 31.700 -0.628 0.000 0.789 192 N N -4.137 114.547 118.700 -0.027 0.000 3.277 192 N HA 0.116 4.864 4.740 0.012 0.000 0.278 192 N C -0.009 175.599 175.510 0.163 0.000 1.544 192 N CA -0.720 52.393 53.050 0.106 0.000 0.869 192 N CB -0.171 38.395 38.487 0.131 0.000 1.584 192 N HN -0.379 nan 8.380 nan 0.000 0.564 193 D N -0.271 120.195 120.400 0.110 0.000 2.123 193 D HA -0.115 4.532 4.640 0.012 0.000 0.196 193 D C 1.641 177.964 176.300 0.039 0.000 0.992 193 D CA 1.301 55.342 54.000 0.069 0.000 0.833 193 D CB -0.112 40.709 40.800 0.036 0.000 0.954 193 D HN 0.326 nan 8.370 nan 0.000 0.455 194 L N -0.136 121.115 121.223 0.047 0.000 2.043 194 L HA -0.194 4.153 4.340 0.012 0.000 0.212 194 L C 2.270 179.037 176.870 -0.171 0.000 1.075 194 L CA 1.526 56.327 54.840 -0.066 0.000 0.752 194 L CB -0.580 41.428 42.059 -0.084 0.000 0.891 194 L HN 0.165 nan 8.230 nan 0.000 0.432 195 W N -1.507 119.635 121.300 -0.263 0.000 2.402 195 W HA -0.107 4.557 4.660 0.007 0.000 0.286 195 W C 2.417 178.592 176.519 -0.573 0.000 1.221 195 W CA 1.017 58.078 57.345 -0.473 0.000 1.257 195 W CB -0.895 28.321 29.460 -0.407 0.000 1.120 195 W HN -0.108 nan 8.180 nan 0.000 0.551 196 V N -0.648 119.197 119.914 -0.115 0.000 2.379 196 V HA -0.244 3.884 4.120 0.012 0.000 0.245 196 V C 1.935 177.948 176.094 -0.134 0.000 1.044 196 V CA 1.425 63.686 62.300 -0.065 0.000 1.036 196 V CB -1.310 30.561 31.823 0.081 0.000 0.664 196 V HN 0.013 nan 8.190 nan 0.000 0.453 197 V N 1.046 120.824 119.914 -0.228 0.000 2.270 197 V HA -0.210 3.917 4.120 0.012 0.000 0.245 197 V C 2.675 178.504 176.094 -0.442 0.000 1.043 197 V CA 2.174 64.214 62.300 -0.434 0.000 1.014 197 V CB -0.629 30.953 31.823 -0.402 0.000 0.645 197 V HN 0.541 nan 8.190 nan 0.000 0.447 198 V N -2.061 117.654 119.914 -0.333 0.000 2.287 198 V HA -0.241 3.887 4.120 0.012 0.000 0.248 198 V C 2.271 178.259 176.094 -0.177 0.000 1.053 198 V CA 2.114 64.241 62.300 -0.288 0.000 1.027 198 V CB -1.186 30.356 31.823 -0.469 0.000 0.646 198 V HN 0.360 nan 8.190 nan 0.000 0.447 199 F N 0.868 120.767 119.950 -0.085 0.000 2.407 199 F HA 0.088 4.623 4.527 0.013 0.000 0.299 199 F C 2.668 178.545 175.800 0.128 0.000 1.097 199 F CA 1.357 59.372 58.000 0.025 0.000 1.422 199 F CB -0.722 38.268 39.000 -0.018 0.000 1.067 199 F HN 0.220 nan 8.300 nan 0.000 0.539 200 Q N -1.346 118.565 119.800 0.185 0.000 2.137 200 Q HA -0.089 4.259 4.340 0.012 0.000 0.198 200 Q C 1.905 178.039 176.000 0.224 0.000 0.960 200 Q CA 0.902 56.809 55.803 0.172 0.000 0.847 200 Q CB -0.165 28.546 28.738 -0.046 0.000 0.915 200 Q HN 0.265 nan 8.270 nan 0.000 0.448 201 F N 0.996 120.976 119.950 0.050 0.000 2.407 201 F HA -0.072 4.462 4.527 0.012 0.000 0.299 201 F C 2.274 178.114 175.800 0.067 0.000 1.097 201 F CA 0.817 58.818 58.000 0.001 0.000 1.422 201 F CB -0.336 38.616 39.000 -0.080 0.000 1.067 201 F HN 0.155 nan 8.300 nan 0.000 0.539 202 Q N -0.875 119.116 119.800 0.319 0.000 2.096 202 Q HA -0.179 4.169 4.340 0.012 0.000 0.197 202 Q C 2.247 178.491 176.000 0.407 0.000 0.964 202 Q CA 1.114 57.097 55.803 0.300 0.000 0.838 202 Q CB -0.265 28.681 28.738 0.345 0.000 0.906 202 Q HN 0.526 nan 8.270 nan 0.000 0.444 203 H N -0.154 119.125 119.070 0.349 0.000 2.353 203 H HA -0.103 4.460 4.556 0.012 0.000 0.300 203 H C 1.980 177.430 175.328 0.203 0.000 1.090 203 H CA 1.116 57.377 56.048 0.356 0.000 1.327 203 H CB 0.320 30.291 29.762 0.348 0.000 1.383 203 H HN 0.229 nan 8.280 nan 0.000 0.508 204 I N 0.329 120.983 120.570 0.139 0.000 2.202 204 I HA -0.240 3.937 4.170 0.012 0.000 0.242 204 I C 2.529 178.612 176.117 -0.057 0.000 1.091 204 I CA 0.904 62.138 61.300 -0.111 0.000 1.368 204 I CB -0.758 37.257 38.000 0.025 0.000 1.058 204 I HN 0.382 nan 8.210 nan 0.000 0.410 205 M N 0.915 120.559 119.600 0.075 0.000 2.062 205 M HA -0.120 4.368 4.480 0.012 0.000 0.259 205 M C 2.245 178.638 176.300 0.155 0.000 1.076 205 M CA 1.919 57.267 55.300 0.081 0.000 1.122 205 M CB -0.531 32.115 32.600 0.077 0.000 1.312 205 M HN -0.029 nan 8.290 nan 0.000 0.412 206 V N -0.523 119.542 119.914 0.251 0.000 2.427 206 V HA -0.108 4.019 4.120 0.012 0.000 0.248 206 V C 2.319 178.736 176.094 0.537 0.000 1.051 206 V CA 1.872 64.398 62.300 0.378 0.000 1.048 206 V CB -1.728 30.214 31.823 0.198 0.000 0.666 206 V HN 0.695 nan 8.190 nan 0.000 0.456 207 G N -0.999 108.047 108.800 0.410 0.000 2.492 207 G HA2 0.005 3.972 3.960 0.012 0.000 0.214 207 G HA3 0.005 3.972 3.960 0.012 0.000 0.214 207 G C 1.388 176.224 174.900 -0.108 0.000 1.147 207 G CA 1.009 46.223 45.100 0.189 0.000 0.809 207 G HN 0.444 nan 8.290 nan 0.000 0.533 208 L N -0.787 120.306 121.223 -0.217 0.000 2.614 208 L HA 0.495 4.842 4.340 0.012 0.000 0.185 208 L C 2.380 179.226 176.870 -0.040 0.000 1.098 208 L CA 0.480 55.207 54.840 -0.188 0.000 0.852 208 L CB -0.277 41.416 42.059 -0.612 0.000 1.213 208 L HN 0.075 nan 8.230 nan 0.000 0.491 209 I N 0.004 120.535 120.570 -0.065 0.000 2.133 209 I HA -0.258 3.920 4.170 0.012 0.000 0.238 209 I C 2.352 178.458 176.117 -0.019 0.000 1.074 209 I CA 1.697 62.973 61.300 -0.041 0.000 1.342 209 I CB -0.422 37.558 38.000 -0.034 0.000 1.053 209 I HN 0.241 nan 8.210 nan 0.000 0.404 210 L N 0.624 121.882 121.223 0.059 0.000 2.012 210 L HA -0.152 4.195 4.340 0.012 0.000 0.210 210 L C -0.315 176.542 176.870 -0.022 0.000 1.073 210 L CA 1.624 56.556 54.840 0.153 0.000 0.748 210 L CB -2.076 40.212 42.059 0.381 0.000 0.891 210 L HN 0.253 nan 8.230 nan 0.000 0.431 211 P HA -0.043 nan 4.420 nan 0.000 0.222 211 P C 1.616 178.706 177.300 -0.349 0.000 1.153 211 P CA 1.441 64.016 63.100 -0.875 0.000 0.798 211 P CB -0.170 30.729 31.700 -1.335 0.000 0.796 212 G N 0.456 109.137 108.800 -0.198 0.000 2.440 212 G HA2 -0.227 3.740 3.960 0.012 0.000 0.218 212 G HA3 -0.227 3.740 3.960 0.012 0.000 0.218 212 G C 1.557 176.331 174.900 -0.210 0.000 1.154 212 G CA 0.591 45.531 45.100 -0.267 0.000 0.767 212 G HN 0.235 nan 8.290 nan 0.000 0.552 213 I N 0.131 120.619 120.570 -0.136 0.000 2.163 213 I HA -0.145 4.033 4.170 0.012 0.000 0.240 213 I C 2.809 178.869 176.117 -0.094 0.000 1.081 213 I CA 0.487 61.731 61.300 -0.094 0.000 1.353 213 I CB -0.385 37.586 38.000 -0.050 0.000 1.054 213 I HN 0.016 nan 8.210 nan 0.000 0.407 214 V N 1.281 121.136 119.914 -0.097 0.000 2.282 214 V HA -0.324 3.803 4.120 0.012 0.000 0.249 214 V C 2.283 178.310 176.094 -0.113 0.000 1.057 214 V CA 2.146 64.389 62.300 -0.096 0.000 1.032 214 V CB -0.477 31.303 31.823 -0.071 0.000 0.645 214 V HN 0.322 nan 8.190 nan 0.000 0.447 215 I N -0.922 119.581 120.570 -0.112 0.000 2.133 215 I HA -0.234 3.943 4.170 0.012 0.000 0.238 215 I C 2.344 178.494 176.117 0.055 0.000 1.074 215 I CA 1.546 62.837 61.300 -0.015 0.000 1.342 215 I CB -0.410 37.579 38.000 -0.020 0.000 1.053 215 I HN 0.203 nan 8.210 nan 0.000 0.404 216 L N 0.103 121.306 121.223 -0.034 0.000 2.013 216 L HA -0.277 4.071 4.340 0.012 0.000 0.212 216 L C 2.738 179.606 176.870 -0.004 0.000 1.073 216 L CA 1.495 56.325 54.840 -0.017 0.000 0.753 216 L CB -0.623 41.387 42.059 -0.082 0.000 0.890 216 L HN 0.250 nan 8.230 nan 0.000 0.432 217 S N -0.919 114.751 115.700 -0.051 0.000 2.365 217 S HA -0.233 4.244 4.470 0.012 0.000 0.225 217 S C 2.127 176.675 174.600 -0.088 0.000 1.039 217 S CA 1.604 59.759 58.200 -0.074 0.000 1.033 217 S CB -0.574 62.565 63.200 -0.102 0.000 0.887 217 S HN 0.468 nan 8.310 nan 0.000 0.447 218 C N 0.488 119.710 119.300 -0.131 0.000 2.418 218 C HA -0.110 4.358 4.460 0.012 0.000 0.280 218 C C 2.382 177.277 174.990 -0.159 0.000 1.223 218 C CA 0.577 59.479 59.018 -0.194 0.000 1.736 218 C CB -1.635 25.917 27.740 -0.313 0.000 2.056 218 C HN 0.625 nan 8.230 nan 0.000 0.459 219 Y N -0.306 119.982 120.300 -0.020 0.000 2.207 219 Y HA -0.253 4.304 4.550 0.012 0.000 0.287 219 Y C 2.883 178.770 175.900 -0.023 0.000 1.156 219 Y CA 1.661 59.751 58.100 -0.017 0.000 1.182 219 Y CB -0.783 37.657 38.460 -0.034 0.000 0.979 219 Y HN 0.476 nan 8.280 nan 0.000 0.521 220 C N -0.091 119.261 119.300 0.087 0.000 2.435 220 C HA -0.139 4.329 4.460 0.012 0.000 0.279 220 C C 2.555 177.545 174.990 -0.001 0.000 1.321 220 C CA 0.904 59.938 59.018 0.027 0.000 1.752 220 C CB -1.384 26.355 27.740 -0.003 0.000 1.959 220 C HN 0.543 nan 8.230 nan 0.000 0.500 221 I N 0.228 120.800 120.570 0.004 0.000 2.277 221 I HA -0.074 4.103 4.170 0.012 0.000 0.243 221 I C 2.245 178.363 176.117 0.001 0.000 1.094 221 I CA 1.383 62.690 61.300 0.013 0.000 1.393 221 I CB -0.326 37.728 38.000 0.091 0.000 1.078 221 I HN 0.228 nan 8.210 nan 0.000 0.417 222 I N 1.363 121.936 120.570 0.006 0.000 2.163 222 I HA -0.279 3.898 4.170 0.012 0.000 0.243 222 I C 2.132 178.249 176.117 0.000 0.000 1.085 222 I CA 1.654 62.939 61.300 -0.025 0.000 1.347 222 I CB -0.343 37.618 38.000 -0.065 0.000 1.044 222 I HN 0.248 nan 8.210 nan 0.000 0.408 223 I N -2.740 117.847 120.570 0.029 0.000 3.749 223 I HA 0.082 4.259 4.170 0.012 0.000 0.314 223 I C 1.754 177.859 176.117 -0.020 0.000 1.278 223 I CA 0.480 61.791 61.300 0.020 0.000 1.158 223 I CB 0.007 38.033 38.000 0.043 0.000 1.018 223 I HN 0.060 nan 8.210 nan 0.000 0.435 224 S N 1.590 117.257 115.700 -0.056 0.000 2.691 224 S HA 0.013 4.490 4.470 0.012 0.000 0.241 224 S C 1.859 176.348 174.600 -0.185 0.000 1.077 224 S CA 0.462 58.575 58.200 -0.145 0.000 0.900 224 S CB 0.068 63.157 63.200 -0.186 0.000 0.805 224 S HN 0.457 nan 8.310 nan 0.000 0.529 225 K N 1.578 121.929 120.400 -0.082 0.000 2.032 225 K HA 0.021 4.349 4.320 0.012 0.000 0.209 225 K C 1.776 178.480 176.600 0.174 0.000 1.048 225 K CA 1.738 58.101 56.287 0.127 0.000 0.927 225 K CB -0.919 31.597 32.500 0.027 0.000 0.712 225 K HN 0.319 nan 8.250 nan 0.000 0.441 226 L N 1.005 122.256 121.223 0.048 0.000 2.079 226 L HA -0.135 4.213 4.340 0.012 0.000 0.210 226 L C 2.268 179.156 176.870 0.030 0.000 1.081 226 L CA 1.754 56.605 54.840 0.018 0.000 0.752 226 L CB -0.872 41.185 42.059 -0.003 0.000 0.896 226 L HN 0.235 nan 8.230 nan 0.000 0.433 227 S N -1.167 114.562 115.700 0.049 0.000 2.345 227 S HA -0.117 4.361 4.470 0.012 0.000 0.219 227 S C 1.375 176.029 174.600 0.091 0.000 1.031 227 S CA 1.054 59.276 58.200 0.036 0.000 0.984 227 S CB -0.465 62.735 63.200 -0.000 0.000 0.874 227 S HN 0.657 nan 8.310 nan 0.000 0.451 228 H N 1.700 120.735 119.070 -0.058 0.000 2.727 228 H HA 0.532 5.096 4.556 0.012 0.000 0.312 228 H C 0.029 175.311 175.328 -0.077 0.000 1.204 228 H CA -0.356 55.653 56.048 -0.066 0.000 1.122 228 H CB -1.004 28.729 29.762 -0.048 0.000 1.453 228 H HN 0.268 nan 8.280 nan 0.000 0.514 233 Q N 0.556 120.459 119.800 0.171 0.000 2.423 233 Q HA 0.127 4.474 4.340 0.012 0.000 0.231 233 Q C 2.210 178.264 176.000 0.089 0.000 0.894 233 Q CA 1.195 57.054 55.803 0.093 0.000 0.938 233 Q CB 0.798 29.574 28.738 0.064 0.000 1.079 233 Q HN 0.453 nan 8.270 nan 0.000 0.552 234 K N 1.028 121.483 120.400 0.091 0.000 2.365 234 K HA -0.020 4.308 4.320 0.012 0.000 0.199 234 K C 1.787 178.432 176.600 0.075 0.000 1.045 234 K CA 0.570 56.901 56.287 0.075 0.000 0.962 234 K CB -0.198 32.340 32.500 0.064 0.000 0.759 234 K HN -0.037 nan 8.250 nan 0.000 0.469 235 R N 0.495 121.046 120.500 0.085 0.000 2.090 235 R HA 0.015 4.362 4.340 0.012 0.000 0.228 235 R C 2.192 178.540 176.300 0.079 0.000 1.110 235 R CA 1.310 57.457 56.100 0.078 0.000 0.973 235 R CB -0.116 30.233 30.300 0.082 0.000 0.869 235 R HN 0.504 nan 8.270 nan 0.000 0.440 236 K N 0.112 120.562 120.400 0.084 0.000 2.147 236 K HA -0.040 4.287 4.320 0.012 0.000 0.205 236 K C 1.984 178.622 176.600 0.064 0.000 1.049 236 K CA 1.233 57.562 56.287 0.070 0.000 0.936 236 K CB -0.021 32.518 32.500 0.066 0.000 0.722 236 K HN 0.096 nan 8.250 nan 0.000 0.446 237 A N 1.117 123.978 122.820 0.069 0.000 1.929 237 A HA -0.110 4.217 4.320 0.012 0.000 0.216 237 A C 2.029 179.660 177.584 0.078 0.000 1.176 237 A CA 0.880 52.959 52.037 0.070 0.000 0.628 237 A CB -0.315 18.730 19.000 0.075 0.000 0.816 237 A HN 0.230 nan 8.150 nan 0.000 0.444 238 L N -0.389 120.886 121.223 0.087 0.000 2.056 238 L HA -0.014 4.333 4.340 0.012 0.000 0.207 238 L C 2.164 179.093 176.870 0.098 0.000 1.078 238 L CA 2.273 57.182 54.840 0.114 0.000 0.749 238 L CB -0.396 41.730 42.059 0.112 0.000 0.901 238 L HN 0.334 nan 8.230 nan 0.000 0.433 239 K N -1.444 118.996 120.400 0.066 0.000 2.155 239 K HA -0.100 4.228 4.320 0.012 0.000 0.203 239 K C 1.791 178.410 176.600 0.032 0.000 1.052 239 K CA 1.534 57.845 56.287 0.040 0.000 0.948 239 K CB -0.019 32.503 32.500 0.038 0.000 0.728 239 K HN 0.393 nan 8.250 nan 0.000 0.448 240 T N 0.162 114.739 114.554 0.038 0.000 2.867 240 T HA -0.095 4.262 4.350 0.012 0.000 0.268 240 T C 1.674 176.386 174.700 0.021 0.000 1.057 240 T CA 1.661 63.774 62.100 0.022 0.000 1.136 240 T CB -0.210 68.664 68.868 0.009 0.000 0.874 240 T HN 0.288 nan 8.240 nan 0.000 0.466 241 T N 1.884 116.465 114.554 0.045 0.000 2.770 241 T HA -0.044 4.313 4.350 0.012 0.000 0.263 241 T C 2.245 176.960 174.700 0.025 0.000 1.039 241 T CA 0.816 62.955 62.100 0.066 0.000 1.142 241 T CB -0.573 68.378 68.868 0.137 0.000 0.868 241 T HN 0.139 nan 8.240 nan 0.000 0.435 242 V N 1.644 121.542 119.914 -0.027 0.000 2.282 242 V HA -0.194 3.933 4.120 0.012 0.000 0.249 242 V C 2.401 178.453 176.094 -0.069 0.000 1.057 242 V CA 1.624 63.831 62.300 -0.154 0.000 1.032 242 V CB -0.729 30.985 31.823 -0.181 0.000 0.645 242 V HN 0.464 nan 8.190 nan 0.000 0.447 243 I N -0.646 119.918 120.570 -0.011 0.000 2.127 243 I HA -0.276 3.901 4.170 0.012 0.000 0.241 243 I C 2.419 178.575 176.117 0.064 0.000 1.075 243 I CA 1.613 62.929 61.300 0.026 0.000 1.334 243 I CB -0.508 37.513 38.000 0.036 0.000 1.040 243 I HN 0.298 nan 8.210 nan 0.000 0.405 244 L N 0.890 122.151 121.223 0.063 0.000 2.043 244 L HA -0.230 4.118 4.340 0.012 0.000 0.212 244 L C 2.315 179.266 176.870 0.135 0.000 1.075 244 L CA 1.985 56.881 54.840 0.093 0.000 0.752 244 L CB -0.376 41.716 42.059 0.054 0.000 0.891 244 L HN 0.144 nan 8.230 nan 0.000 0.432 245 I N -1.764 118.868 120.570 0.102 0.000 2.193 245 I HA -0.242 3.935 4.170 0.012 0.000 0.240 245 I C 2.302 178.614 176.117 0.325 0.000 1.084 245 I CA 0.805 62.211 61.300 0.175 0.000 1.365 245 I CB -0.388 37.665 38.000 0.089 0.000 1.064 245 I HN 0.240 nan 8.210 nan 0.000 0.410 246 L N 1.117 122.441 121.223 0.168 0.000 2.042 246 L HA -0.184 4.164 4.340 0.012 0.000 0.210 246 L C 2.592 179.593 176.870 0.218 0.000 1.076 246 L CA 2.136 57.072 54.840 0.160 0.000 0.749 246 L CB -0.779 41.304 42.059 0.039 0.000 0.893 246 L HN 0.221 nan 8.230 nan 0.000 0.432 247 A N -1.638 121.297 122.820 0.193 0.000 1.930 247 A HA -0.247 4.081 4.320 0.012 0.000 0.217 247 A C 2.257 179.976 177.584 0.225 0.000 1.175 247 A CA 1.555 53.699 52.037 0.177 0.000 0.627 247 A CB -0.981 18.114 19.000 0.159 0.000 0.815 247 A HN 0.464 nan 8.150 nan 0.000 0.443 248 F N -0.509 119.523 119.950 0.135 0.000 2.102 248 F HA -0.140 4.394 4.527 0.012 0.000 0.298 248 F C 1.834 177.689 175.800 0.092 0.000 1.105 248 F CA 1.813 59.870 58.000 0.094 0.000 1.239 248 F CB -0.274 38.725 39.000 -0.002 0.000 0.991 248 F HN 0.218 nan 8.300 nan 0.000 0.474 249 F N 0.140 120.296 119.950 0.343 0.000 2.325 249 F HA -0.022 4.512 4.527 0.012 0.000 0.299 249 F C 2.437 178.330 175.800 0.155 0.000 1.090 249 F CA 0.866 59.020 58.000 0.257 0.000 1.392 249 F CB -1.040 38.087 39.000 0.210 0.000 1.053 249 F HN 0.063 nan 8.300 nan 0.000 0.521 250 A N -0.875 122.090 122.820 0.243 0.000 1.898 250 A HA -0.176 4.151 4.320 0.012 0.000 0.216 250 A C 2.261 179.860 177.584 0.025 0.000 1.181 250 A CA 1.697 53.809 52.037 0.126 0.000 0.620 250 A CB -1.425 17.628 19.000 0.088 0.000 0.819 250 A HN 0.452 nan 8.150 nan 0.000 0.442 251 C N -2.711 116.541 119.300 -0.080 0.000 2.432 251 C HA -0.156 4.311 4.460 0.012 0.000 0.277 251 C C 2.442 177.185 174.990 -0.412 0.000 1.249 251 C CA 0.735 59.571 59.018 -0.304 0.000 1.725 251 C CB -1.774 25.698 27.740 -0.447 0.000 2.028 251 C HN 0.841 nan 8.230 nan 0.000 0.477 252 W N -0.017 121.154 121.300 -0.215 0.000 2.523 252 W HA 0.123 4.791 4.660 0.013 0.000 0.278 252 W C 2.319 178.863 176.519 0.042 0.000 1.236 252 W CA -0.136 57.094 57.345 -0.193 0.000 1.306 252 W CB -0.618 28.676 29.460 -0.276 0.000 1.101 252 W HN 0.126 nan 8.180 nan 0.000 0.577 253 L N 1.139 122.591 121.223 0.381 0.000 2.013 253 L HA -0.191 4.157 4.340 0.012 0.000 0.212 253 L C -0.618 176.443 176.870 0.319 0.000 1.073 253 L CA 2.189 57.260 54.840 0.384 0.000 0.753 253 L CB -1.692 40.553 42.059 0.311 0.000 0.890 253 L HN -0.198 nan 8.230 nan 0.000 0.432 254 P HA -0.229 nan 4.420 nan 0.000 0.218 254 P C 1.177 178.715 177.300 0.397 0.000 1.148 254 P CA 1.416 64.710 63.100 0.323 0.000 0.822 254 P CB -0.183 31.560 31.700 0.072 0.000 0.784 255 Y N -1.078 119.271 120.300 0.081 0.000 2.220 255 Y HA -0.209 4.348 4.550 0.012 0.000 0.291 255 Y C 2.060 178.010 175.900 0.083 0.000 1.129 255 Y CA 1.485 59.605 58.100 0.034 0.000 1.161 255 Y CB -0.952 37.450 38.460 -0.097 0.000 0.997 255 Y HN -0.135 nan 8.280 nan 0.000 0.522 256 Y N -0.208 120.203 120.300 0.186 0.000 2.274 256 Y HA -0.233 4.325 4.550 0.012 0.000 0.290 256 Y C 2.360 178.284 175.900 0.040 0.000 1.145 256 Y CA 0.887 59.001 58.100 0.024 0.000 1.203 256 Y CB -0.546 37.968 38.460 0.091 0.000 0.984 256 Y HN 0.161 nan 8.280 nan 0.000 0.533 257 I N -0.766 119.961 120.570 0.263 0.000 2.202 257 I HA -0.166 4.011 4.170 0.012 0.000 0.242 257 I C 2.591 178.779 176.117 0.118 0.000 1.091 257 I CA 1.482 62.902 61.300 0.199 0.000 1.368 257 I CB -1.767 36.363 38.000 0.216 0.000 1.058 257 I HN 0.224 nan 8.210 nan 0.000 0.410 258 G N 1.736 110.641 108.800 0.174 0.000 2.459 258 G HA2 -0.214 3.754 3.960 0.012 0.000 0.217 258 G HA3 -0.214 3.754 3.960 0.012 0.000 0.217 258 G C 1.647 176.538 174.900 -0.015 0.000 1.183 258 G CA 0.414 45.579 45.100 0.109 0.000 0.776 258 G HN 0.175 nan 8.290 nan 0.000 0.552 259 I N 1.486 121.978 120.570 -0.131 0.000 2.163 259 I HA -0.149 4.028 4.170 0.012 0.000 0.243 259 I C 2.995 179.091 176.117 -0.034 0.000 1.085 259 I CA 1.338 62.553 61.300 -0.140 0.000 1.347 259 I CB -1.221 36.627 38.000 -0.253 0.000 1.044 259 I HN 0.113 nan 8.210 nan 0.000 0.408 260 S N 0.891 116.622 115.700 0.051 0.000 2.372 260 S HA -0.202 4.276 4.470 0.012 0.000 0.227 260 S C 2.080 176.783 174.600 0.172 0.000 1.044 260 S CA 1.521 59.802 58.200 0.135 0.000 1.050 260 S CB -0.370 62.969 63.200 0.231 0.000 0.901 260 S HN 0.347 nan 8.310 nan 0.000 0.447 261 I N 1.409 122.069 120.570 0.149 0.000 2.226 261 I HA -0.182 3.995 4.170 0.012 0.000 0.245 261 I C 2.397 178.537 176.117 0.039 0.000 1.100 261 I CA 1.221 62.608 61.300 0.145 0.000 1.374 261 I CB -0.305 37.692 38.000 -0.006 0.000 1.057 261 I HN 0.205 nan 8.210 nan 0.000 0.413 262 D N 0.495 120.869 120.400 -0.043 0.000 2.133 262 D HA -0.169 4.478 4.640 0.012 0.000 0.195 262 D C 2.230 178.476 176.300 -0.091 0.000 0.997 262 D CA 1.665 55.625 54.000 -0.067 0.000 0.840 262 D CB 0.097 40.867 40.800 -0.050 0.000 0.947 262 D HN 0.243 nan 8.370 nan 0.000 0.452 263 S N -0.426 115.165 115.700 -0.183 0.000 2.348 263 S HA -0.146 4.331 4.470 0.012 0.000 0.221 263 S C 1.945 176.362 174.600 -0.305 0.000 1.033 263 S CA 0.871 58.820 58.200 -0.418 0.000 1.010 263 S CB -0.578 62.124 63.200 -0.829 0.000 0.891 263 S HN 0.269 nan 8.310 nan 0.000 0.442 264 F N 1.089 121.032 119.950 -0.012 0.000 2.171 264 F HA 0.009 4.544 4.527 0.012 0.000 0.300 264 F C 2.066 177.874 175.800 0.013 0.000 1.090 264 F CA 0.012 58.040 58.000 0.048 0.000 1.293 264 F CB -0.831 38.222 39.000 0.088 0.000 1.013 264 F HN 0.075 nan 8.300 nan 0.000 0.486 265 I N 0.109 120.775 120.570 0.158 0.000 2.053 265 I HA -0.349 3.828 4.170 0.012 0.000 0.236 265 I C 2.265 178.416 176.117 0.057 0.000 1.038 265 I CA 1.724 63.072 61.300 0.079 0.000 1.304 265 I CB -0.689 37.311 38.000 0.000 0.000 1.023 265 I HN -0.001 nan 8.210 nan 0.000 0.395 266 L N -0.405 120.824 121.223 0.011 0.000 2.129 266 L HA -0.239 4.109 4.340 0.012 0.000 0.212 266 L C 2.464 179.340 176.870 0.011 0.000 1.087 266 L CA 1.702 56.542 54.840 0.001 0.000 0.757 266 L CB -1.141 40.893 42.059 -0.041 0.000 0.896 266 L HN 0.414 nan 8.230 nan 0.000 0.434 267 L N -0.317 120.917 121.223 0.018 0.000 2.492 267 L HA 0.077 4.425 4.340 0.012 0.000 0.223 267 L C 1.462 178.385 176.870 0.089 0.000 1.132 267 L CA 1.046 55.915 54.840 0.048 0.000 0.850 267 L CB -1.453 40.649 42.059 0.072 0.000 0.966 267 L HN 0.649 nan 8.230 nan 0.000 0.454 268 E N -1.014 119.246 120.200 0.100 0.000 2.416 268 E HA -0.274 4.084 4.350 0.012 0.000 0.249 268 E C 0.717 177.380 176.600 0.105 0.000 1.124 268 E CA 0.925 57.384 56.400 0.098 0.000 0.732 268 E CB -2.649 27.090 29.700 0.065 0.000 1.286 268 E HN 0.695 nan 8.360 nan 0.000 0.394 269 I N 0.171 120.830 120.570 0.147 0.000 2.500 269 I HA -0.014 4.163 4.170 0.012 0.000 0.252 269 I C 1.618 177.774 176.117 0.064 0.000 1.142 269 I CA 0.636 61.995 61.300 0.098 0.000 1.451 269 I CB -0.190 37.866 38.000 0.093 0.000 1.093 269 I HN 0.301 nan 8.210 nan 0.000 0.430 270 I N 2.663 123.295 120.570 0.104 0.000 2.421 270 I HA 0.055 4.232 4.170 0.012 0.000 0.291 270 I C 0.755 176.937 176.117 0.109 0.000 1.089 270 I CA 0.077 61.444 61.300 0.111 0.000 1.354 270 I CB 0.443 38.548 38.000 0.176 0.000 1.413 270 I HN 0.079 nan 8.210 nan 0.000 0.513 271 K N 6.843 127.293 120.400 0.083 0.000 2.299 271 K HA 0.556 4.883 4.320 0.012 0.000 0.268 271 K C -0.415 176.238 176.600 0.089 0.000 1.075 271 K CA -0.692 55.637 56.287 0.071 0.000 0.936 271 K CB 0.799 33.323 32.500 0.040 0.000 1.228 271 K HN 0.569 nan 8.250 nan 0.000 0.454 272 Q N 0.515 120.393 119.800 0.131 0.000 2.340 272 Q HA 0.502 4.849 4.340 0.012 0.000 0.276 272 Q C 0.010 176.097 176.000 0.145 0.000 1.048 272 Q CA -0.851 55.051 55.803 0.165 0.000 0.832 272 Q CB 2.009 30.973 28.738 0.378 0.000 1.373 272 Q HN 0.781 nan 8.270 nan 0.000 0.409 273 G N 0.019 108.885 108.800 0.110 0.000 2.483 273 G HA2 0.207 4.175 3.960 0.012 0.000 0.248 273 G HA3 0.207 4.175 3.960 0.012 0.000 0.248 273 G C 1.082 176.049 174.900 0.111 0.000 1.248 273 G CA -0.296 44.856 45.100 0.087 0.000 0.838 273 G HN 0.854 nan 8.290 nan 0.000 0.566 274 c N 0.604 119.249 118.600 0.076 0.000 2.393 274 c HA -0.191 4.386 4.570 0.012 0.000 0.275 274 c C 2.766 176.911 174.090 0.091 0.000 1.170 274 c CA 1.579 57.948 56.329 0.066 0.000 1.827 274 c CB -0.776 41.758 42.510 0.040 0.000 2.131 274 c HN 0.979 nan 8.230 nan 0.000 0.474 275 E N -0.085 120.173 120.200 0.097 0.000 2.086 275 E HA -0.237 4.120 4.350 0.012 0.000 0.205 275 E C 1.793 178.509 176.600 0.193 0.000 1.027 275 E CA 1.546 58.012 56.400 0.110 0.000 0.830 275 E CB -0.591 29.157 29.700 0.081 0.000 0.751 275 E HN 0.588 nan 8.360 nan 0.000 0.456 276 F N 1.343 121.301 119.950 0.014 0.000 2.126 276 F HA -0.156 4.378 4.527 0.013 0.000 0.299 276 F C 2.150 177.969 175.800 0.031 0.000 1.096 276 F CA 1.936 59.943 58.000 0.012 0.000 1.255 276 F CB -0.821 38.180 39.000 0.001 0.000 0.997 276 F HN 0.121 nan 8.300 nan 0.000 0.479 277 E N 0.059 120.275 120.200 0.026 0.000 2.021 277 E HA -0.280 4.077 4.350 0.012 0.000 0.200 277 E C 2.279 178.886 176.600 0.012 0.000 1.015 277 E CA 1.594 57.951 56.400 -0.071 0.000 0.824 277 E CB -0.452 29.239 29.700 -0.014 0.000 0.762 277 E HN 0.272 nan 8.360 nan 0.000 0.454 278 N N -0.534 118.202 118.700 0.060 0.000 2.192 278 N HA -0.146 4.601 4.740 0.012 0.000 0.188 278 N C 1.578 177.180 175.510 0.153 0.000 1.013 278 N CA 1.682 54.789 53.050 0.095 0.000 0.863 278 N CB -0.031 38.498 38.487 0.070 0.000 0.990 278 N HN 0.185 nan 8.380 nan 0.000 0.430 279 T N 0.231 114.875 114.554 0.149 0.000 2.812 279 T HA -0.030 4.327 4.350 0.012 0.000 0.264 279 T C 2.130 176.940 174.700 0.183 0.000 1.042 279 T CA 0.783 62.999 62.100 0.192 0.000 1.140 279 T CB -0.167 68.849 68.868 0.247 0.000 0.870 279 T HN 0.002 nan 8.240 nan 0.000 0.445 280 V N 1.089 121.024 119.914 0.036 0.000 2.295 280 V HA -0.208 3.919 4.120 0.012 0.000 0.246 280 V C 2.274 178.449 176.094 0.136 0.000 1.049 280 V CA 2.085 64.361 62.300 -0.040 0.000 1.024 280 V CB -0.751 30.884 31.823 -0.313 0.000 0.648 280 V HN 0.568 nan 8.190 nan 0.000 0.447 281 H N 0.402 119.507 119.070 0.059 0.000 2.321 281 H HA -0.135 4.428 4.556 0.012 0.000 0.300 281 H C 2.341 177.759 175.328 0.149 0.000 1.087 281 H CA 2.003 58.109 56.048 0.096 0.000 1.319 281 H CB 0.025 29.827 29.762 0.067 0.000 1.379 281 H HN 0.286 nan 8.280 nan 0.000 0.501 282 K N -0.336 120.236 120.400 0.287 0.000 2.097 282 K HA -0.167 4.161 4.320 0.012 0.000 0.205 282 K C 2.197 178.924 176.600 0.211 0.000 1.050 282 K CA 1.036 57.462 56.287 0.233 0.000 0.938 282 K CB -0.279 32.355 32.500 0.223 0.000 0.718 282 K HN 0.476 nan 8.250 nan 0.000 0.442 283 W N 1.784 123.121 121.300 0.061 0.000 2.354 283 W HA -0.189 4.478 4.660 0.012 0.000 0.315 283 W C 1.526 178.074 176.519 0.048 0.000 1.206 283 W CA 1.372 58.750 57.345 0.054 0.000 1.290 283 W CB -0.474 29.019 29.460 0.056 0.000 1.152 283 W HN -0.051 nan 8.180 nan 0.000 0.489 284 I N 1.905 122.656 120.570 0.302 0.000 2.248 284 I HA -0.409 3.768 4.170 0.012 0.000 0.248 284 I C 2.811 179.002 176.117 0.123 0.000 1.107 284 I CA 2.078 63.504 61.300 0.211 0.000 1.373 284 I CB -0.701 37.380 38.000 0.135 0.000 1.055 284 I HN 0.005 nan 8.210 nan 0.000 0.418 285 S N 1.106 116.822 115.700 0.026 0.000 2.355 285 S HA -0.115 4.362 4.470 0.012 0.000 0.222 285 S C 1.994 176.591 174.600 -0.006 0.000 1.031 285 S CA 0.913 59.128 58.200 0.024 0.000 0.993 285 S CB -0.854 62.362 63.200 0.026 0.000 0.859 285 S HN 0.395 nan 8.310 nan 0.000 0.453 286 I N 2.809 123.367 120.570 -0.020 0.000 2.142 286 I HA -0.173 4.004 4.170 0.012 0.000 0.240 286 I C 3.154 179.142 176.117 -0.215 0.000 1.078 286 I CA 1.714 62.981 61.300 -0.054 0.000 1.343 286 I CB -1.083 36.905 38.000 -0.021 0.000 1.046 286 I HN 0.544 nan 8.210 nan 0.000 0.405 287 T N -1.888 112.476 114.554 -0.316 0.000 2.833 287 T HA -0.220 4.138 4.350 0.012 0.000 0.269 287 T C 1.711 176.196 174.700 -0.358 0.000 1.054 287 T CA 1.444 63.322 62.100 -0.370 0.000 1.135 287 T CB -0.391 68.195 68.868 -0.469 0.000 0.869 287 T HN 0.436 nan 8.240 nan 0.000 0.466 288 E N 1.243 121.253 120.200 -0.316 0.000 2.072 288 E HA 0.004 4.361 4.350 0.012 0.000 0.190 288 E C 2.492 178.403 176.600 -1.149 0.000 0.982 288 E CA 0.818 56.773 56.400 -0.742 0.000 0.803 288 E CB -0.391 29.042 29.700 -0.445 0.000 0.755 288 E HN 0.636 nan 8.360 nan 0.000 0.453 289 A N 1.087 123.508 122.820 -0.665 0.000 1.877 289 A HA -0.162 4.165 4.320 0.012 0.000 0.216 289 A C 2.177 179.510 177.584 -0.418 0.000 1.186 289 A CA 1.202 52.947 52.037 -0.487 0.000 0.620 289 A CB -0.707 18.077 19.000 -0.361 0.000 0.822 289 A HN 0.288 nan 8.150 nan 0.000 0.443 290 L N -0.823 120.162 121.223 -0.397 0.000 2.141 290 L HA -0.142 4.205 4.340 0.012 0.000 0.209 290 L C 2.988 179.634 176.870 -0.373 0.000 1.094 290 L CA 0.859 55.514 54.840 -0.309 0.000 0.763 290 L CB -0.522 41.367 42.059 -0.283 0.000 0.908 290 L HN 0.430 nan 8.230 nan 0.000 0.437 291 A N -0.162 122.258 122.820 -0.667 0.000 2.019 291 A HA -0.170 4.158 4.320 0.012 0.000 0.219 291 A C 1.880 179.004 177.584 -0.766 0.000 1.164 291 A CA 1.141 52.550 52.037 -1.047 0.000 0.644 291 A CB -0.615 17.288 19.000 -1.830 0.000 0.805 291 A HN 0.318 nan 8.150 nan 0.000 0.449 292 F N -1.575 118.100 119.950 -0.459 0.000 2.546 292 F HA 0.002 4.536 4.527 0.012 0.000 0.298 292 F C 1.561 177.223 175.800 -0.230 0.000 1.120 292 F CA -0.384 57.469 58.000 -0.244 0.000 1.456 292 F CB -1.178 37.789 39.000 -0.056 0.000 1.088 292 F HN 0.357 nan 8.300 nan 0.000 0.572 293 F N 0.677 120.564 119.950 -0.104 0.000 2.722 293 F HA -0.155 4.380 4.527 0.012 0.000 0.298 293 F C 2.483 178.237 175.800 -0.076 0.000 1.175 293 F CA 0.881 58.827 58.000 -0.091 0.000 1.462 293 F CB -0.597 38.350 39.000 -0.089 0.000 1.111 293 F HN 0.224 nan 8.300 nan 0.000 0.592 294 H N -3.071 116.006 119.070 0.011 0.000 2.456 294 H HA -0.165 4.399 4.556 0.012 0.000 0.296 294 H C 2.123 177.516 175.328 0.108 0.000 1.079 294 H CA 1.662 57.749 56.048 0.066 0.000 1.322 294 H CB -1.421 28.332 29.762 -0.016 0.000 1.388 294 H HN 0.257 nan 8.280 nan 0.000 0.538 295 C N 0.118 119.110 119.300 -0.512 0.000 2.411 295 C HA -0.122 4.346 4.460 0.012 0.000 0.279 295 C C 2.637 177.513 174.990 -0.189 0.000 1.288 295 C CA 0.925 59.753 59.018 -0.317 0.000 1.764 295 C CB -1.023 26.529 27.740 -0.313 0.000 1.974 295 C HN 0.847 nan 8.230 nan 0.000 0.498 296 C N -0.181 118.935 119.300 -0.307 0.000 2.673 296 C HA 0.180 4.647 4.460 0.012 0.000 0.264 296 C C 2.438 177.380 174.990 -0.081 0.000 1.304 296 C CA -0.091 58.727 59.018 -0.334 0.000 1.727 296 C CB -1.418 25.798 27.740 -0.873 0.000 1.932 296 C HN 0.592 nan 8.230 nan 0.000 0.563 297 L N 1.744 123.001 121.223 0.056 0.000 1.989 297 L HA -0.180 4.167 4.340 0.012 0.000 0.211 297 L C 2.585 179.537 176.870 0.136 0.000 1.071 297 L CA 1.946 56.886 54.840 0.167 0.000 0.749 297 L CB -0.761 41.436 42.059 0.231 0.000 0.890 297 L HN 0.378 nan 8.230 nan 0.000 0.431 298 N N -0.192 118.585 118.700 0.129 0.000 2.043 298 N HA -0.144 4.603 4.740 0.012 0.000 0.193 298 N C -0.873 174.750 175.510 0.189 0.000 1.037 298 N CA 1.706 54.835 53.050 0.132 0.000 0.851 298 N CB -0.857 37.732 38.487 0.170 0.000 1.027 298 N HN 0.090 nan 8.380 nan 0.000 0.422 299 P HA -0.045 nan 4.420 nan 0.000 0.219 299 P C 1.236 178.589 177.300 0.087 0.000 1.150 299 P CA 0.701 63.894 63.100 0.155 0.000 0.814 299 P CB 0.109 31.828 31.700 0.031 0.000 0.787 300 I N -0.924 119.682 120.570 0.059 0.000 2.252 300 I HA -0.150 4.028 4.170 0.012 0.000 0.245 300 I C 2.167 178.317 176.117 0.056 0.000 1.102 300 I CA 1.403 62.723 61.300 0.033 0.000 1.385 300 I CB -1.224 36.894 38.000 0.197 0.000 1.064 300 I HN -0.022 nan 8.210 nan 0.000 0.414 301 L N -1.051 120.241 121.223 0.115 0.000 2.362 301 L HA -0.227 4.121 4.340 0.012 0.000 0.219 301 L C 2.312 179.178 176.870 -0.006 0.000 1.134 301 L CA 0.989 55.877 54.840 0.080 0.000 0.807 301 L CB -0.501 41.567 42.059 0.014 0.000 0.927 301 L HN 0.170 nan 8.230 nan 0.000 0.447 302 Y N -0.994 119.314 120.300 0.013 0.000 2.365 302 Y HA -0.022 4.535 4.550 0.012 0.000 0.293 302 Y C 2.480 178.342 175.900 -0.063 0.000 1.119 302 Y CA 0.724 58.820 58.100 -0.006 0.000 1.203 302 Y CB -0.369 38.084 38.460 -0.012 0.000 1.026 302 Y HN 0.090 nan 8.280 nan 0.000 0.549 303 A N -0.438 122.360 122.820 -0.037 0.000 1.898 303 A HA -0.138 4.189 4.320 0.012 0.000 0.216 303 A C 1.865 179.304 177.584 -0.242 0.000 1.181 303 A CA 1.618 53.500 52.037 -0.259 0.000 0.620 303 A CB -1.148 17.506 19.000 -0.577 0.000 0.819 303 A HN 0.455 nan 8.150 nan 0.000 0.442 304 F N -1.382 118.612 119.950 0.074 0.000 2.473 304 F HA 0.314 4.848 4.527 0.012 0.000 0.294 304 F C 0.571 176.399 175.800 0.047 0.000 1.103 304 F CA -0.269 57.763 58.000 0.054 0.000 1.442 304 F CB 0.041 39.068 39.000 0.046 0.000 1.097 304 F HN 0.025 nan 8.300 nan 0.000 0.547 1003 I N -1.621 118.738 120.570 -0.352 0.000 4.592 1003 I HA 0.420 4.597 4.170 0.012 0.000 0.329 1003 I C 1.476 177.507 176.117 -0.142 0.000 1.309 1003 I CA -0.007 61.253 61.300 -0.066 0.000 1.243 1003 I CB -0.697 37.401 38.000 0.162 0.000 1.241 1003 I HN 0.036 nan 8.210 nan 0.000 0.434 1004 F N 2.069 121.776 119.950 -0.406 0.000 2.022 1004 F HA -0.036 4.498 4.527 0.012 0.000 0.293 1004 F C 2.255 177.754 175.800 -0.501 0.000 1.142 1004 F CA 2.278 59.911 58.000 -0.612 0.000 1.177 1004 F CB 0.058 38.785 39.000 -0.455 0.000 0.982 1004 F HN 0.329 nan 8.300 nan 0.000 0.473 1005 E N 0.523 120.568 120.200 -0.257 0.000 2.485 1005 E HA -0.110 4.247 4.350 0.012 0.000 0.194 1005 E C 1.721 178.171 176.600 -0.249 0.000 1.098 1005 E CA 0.617 56.859 56.400 -0.264 0.000 0.878 1005 E CB -0.877 28.745 29.700 -0.129 0.000 0.939 1005 E HN 0.640 nan 8.360 nan 0.000 0.503 1006 M N -1.088 118.296 119.600 -0.361 0.000 2.394 1006 M HA 0.070 4.558 4.480 0.012 0.000 0.266 1006 M C 1.465 177.548 176.300 -0.363 0.000 1.098 1006 M CA 1.117 56.028 55.300 -0.648 0.000 1.149 1006 M CB 0.138 32.426 32.600 -0.521 0.000 1.369 1006 M HN 0.024 nan 8.290 nan 0.000 0.450 1007 L N -0.239 120.781 121.223 -0.339 0.000 2.416 1007 L HA 0.221 4.568 4.340 0.012 0.000 0.216 1007 L C 2.674 179.378 176.870 -0.278 0.000 1.098 1007 L CA 0.393 55.065 54.840 -0.280 0.000 0.840 1007 L CB -0.418 41.435 42.059 -0.344 0.000 0.981 1007 L HN 0.329 nan 8.230 nan 0.000 0.462 1008 R N 0.454 120.724 120.500 -0.382 0.000 2.092 1008 R HA -0.188 4.159 4.340 0.012 0.000 0.231 1008 R C 2.377 178.592 176.300 -0.142 0.000 1.119 1008 R CA 1.814 57.719 56.100 -0.325 0.000 0.970 1008 R CB -0.246 29.829 30.300 -0.375 0.000 0.864 1008 R HN 0.362 nan 8.270 nan 0.000 0.440 1009 I N 0.256 120.786 120.570 -0.066 0.000 2.193 1009 I HA -0.171 4.006 4.170 0.012 0.000 0.240 1009 I C 1.818 177.968 176.117 0.055 0.000 1.084 1009 I CA 2.037 63.360 61.300 0.038 0.000 1.365 1009 I CB -0.901 37.201 38.000 0.170 0.000 1.064 1009 I HN 0.164 nan 8.210 nan 0.000 0.410 1010 D N -0.254 120.193 120.400 0.078 0.000 2.091 1010 D HA -0.126 4.521 4.640 0.012 0.000 0.199 1010 D C 2.149 178.492 176.300 0.072 0.000 0.980 1010 D CA 1.586 55.648 54.000 0.102 0.000 0.831 1010 D CB -0.171 40.720 40.800 0.152 0.000 0.987 1010 D HN 0.646 nan 8.370 nan 0.000 0.460 1011 E N 0.096 120.324 120.200 0.046 0.000 2.038 1011 E HA 0.242 4.600 4.350 0.012 0.000 0.190 1011 E C 0.861 177.470 176.600 0.016 0.000 0.967 1011 E CA 0.756 57.196 56.400 0.067 0.000 0.816 1011 E CB 0.422 30.190 29.700 0.113 0.000 0.784 1011 E HN 0.245 nan 8.360 nan 0.000 0.456 1012 G N 1.124 109.900 108.800 -0.040 0.000 2.841 1012 G HA2 -0.053 3.915 3.960 0.012 0.000 0.684 1012 G HA3 -0.053 3.915 3.960 0.012 0.000 0.684 1012 G C -1.454 173.388 174.900 -0.098 0.000 1.273 1012 G CA -0.518 44.537 45.100 -0.074 0.000 0.811 1012 G HN 0.117 nan 8.290 nan 0.000 0.631 1013 L N 1.749 122.899 121.223 -0.123 0.000 2.275 1013 L HA 0.848 5.196 4.340 0.012 0.000 0.288 1013 L C 0.552 177.377 176.870 -0.076 0.000 1.046 1013 L CA -0.537 54.238 54.840 -0.108 0.000 0.805 1013 L CB 0.741 42.715 42.059 -0.143 0.000 1.193 1013 L HN 0.576 nan 8.230 nan 0.000 0.426 1014 R N 5.571 126.047 120.500 -0.039 0.000 2.412 1014 R HA 0.300 4.647 4.340 0.012 0.000 0.304 1014 R C 0.287 176.636 176.300 0.082 0.000 1.066 1014 R CA -0.496 55.579 56.100 -0.042 0.000 0.923 1014 R CB 1.096 31.235 30.300 -0.269 0.000 1.156 1014 R HN 0.719 nan 8.270 nan 0.000 0.513 1015 L N 1.223 122.485 121.223 0.064 0.000 2.551 1015 L HA 0.067 4.415 4.340 0.012 0.000 0.228 1015 L C 0.920 177.847 176.870 0.095 0.000 1.153 1015 L CA 1.212 56.100 54.840 0.081 0.000 0.851 1015 L CB -0.223 41.872 42.059 0.060 0.000 0.959 1015 L HN 0.275 nan 8.230 nan 0.000 0.451 1016 K N 0.355 120.825 120.400 0.115 0.000 2.328 1016 K HA 0.448 4.776 4.320 0.012 0.000 0.246 1016 K C -0.369 176.356 176.600 0.209 0.000 0.955 1016 K CA -0.909 55.453 56.287 0.125 0.000 0.817 1016 K CB 1.858 34.415 32.500 0.095 0.000 1.208 1016 K HN -0.175 nan 8.250 nan 0.000 0.432 1017 I N 4.164 124.839 120.570 0.175 0.000 2.710 1017 I HA -0.044 4.134 4.170 0.012 0.000 0.286 1017 I C -0.150 176.151 176.117 0.307 0.000 1.181 1017 I CA 0.436 61.855 61.300 0.198 0.000 1.430 1017 I CB -0.048 37.998 38.000 0.076 0.000 1.367 1017 I HN 0.562 nan 8.210 nan 0.000 0.577 1018 Y N 4.051 124.458 120.300 0.178 0.000 2.677 1018 Y HA 0.639 5.196 4.550 0.012 0.000 0.334 1018 Y C -1.314 174.695 175.900 0.182 0.000 1.154 1018 Y CA -1.526 56.673 58.100 0.164 0.000 1.070 1018 Y CB 1.069 39.592 38.460 0.104 0.000 1.294 1018 Y HN 0.250 nan 8.280 nan 0.000 0.475 1019 K N 2.395 122.868 120.400 0.121 0.000 2.235 1019 K HA 0.223 4.550 4.320 0.012 0.000 0.266 1019 K C -1.065 175.553 176.600 0.029 0.000 0.980 1019 K CA -0.881 55.358 56.287 -0.080 0.000 0.849 1019 K CB 1.202 33.626 32.500 -0.127 0.000 1.098 1019 K HN 0.800 nan 8.250 nan 0.000 0.445 1020 D N 0.898 121.255 120.400 -0.072 0.000 2.440 1020 D HA -0.049 4.598 4.640 0.012 0.000 0.269 1020 D C 1.212 177.529 176.300 0.028 0.000 1.249 1020 D CA -0.267 53.771 54.000 0.063 0.000 1.055 1020 D CB -0.020 40.802 40.800 0.038 0.000 1.104 1020 D HN 0.558 nan 8.370 nan 0.000 0.561 1021 T N -2.096 112.490 114.554 0.053 0.000 2.699 1021 T HA -0.263 4.094 4.350 0.012 0.000 0.268 1021 T C 1.342 176.016 174.700 -0.043 0.000 1.036 1021 T CA 1.801 63.913 62.100 0.020 0.000 1.147 1021 T CB -0.584 68.310 68.868 0.044 0.000 0.862 1021 T HN 0.642 nan 8.240 nan 0.000 0.446 1022 E N 1.641 121.797 120.200 -0.073 0.000 2.216 1022 E HA 0.183 4.540 4.350 0.012 0.000 0.192 1022 E C 1.964 178.319 176.600 -0.407 0.000 0.988 1022 E CA 0.860 57.149 56.400 -0.185 0.000 0.834 1022 E CB -0.547 29.092 29.700 -0.103 0.000 0.772 1022 E HN 0.771 nan 8.360 nan 0.000 0.479 1023 G N 0.292 108.857 108.800 -0.391 0.000 2.205 1023 G HA2 -0.190 3.777 3.960 0.012 0.000 0.180 1023 G HA3 -0.190 3.777 3.960 0.012 0.000 0.180 1023 G C -0.131 174.442 174.900 -0.546 0.000 1.004 1023 G CA -0.174 44.654 45.100 -0.453 0.000 0.670 1023 G HN 0.238 nan 8.290 nan 0.000 0.496 1024 Y N -0.127 120.043 120.300 -0.218 0.000 2.316 1024 Y HA 0.591 5.148 4.550 0.012 0.000 0.324 1024 Y C 0.863 176.584 175.900 -0.297 0.000 1.267 1024 Y CA -0.949 56.997 58.100 -0.256 0.000 1.311 1024 Y CB 0.588 38.966 38.460 -0.137 0.000 1.267 1024 Y HN 0.135 nan 8.280 nan 0.000 0.516 1025 Y N 1.164 121.508 120.300 0.074 0.000 2.496 1025 Y HA 0.215 4.772 4.550 0.012 0.000 0.334 1025 Y C 0.337 176.153 175.900 -0.140 0.000 1.080 1025 Y CA 0.018 58.085 58.100 -0.055 0.000 1.355 1025 Y CB 0.404 38.857 38.460 -0.013 0.000 1.193 1025 Y HN 0.504 nan 8.280 nan 0.000 0.523 1026 T N 4.513 118.949 114.554 -0.198 0.000 2.887 1026 T HA 0.745 5.103 4.350 0.012 0.000 0.292 1026 T C -1.156 173.366 174.700 -0.297 0.000 1.087 1026 T CA -0.804 61.073 62.100 -0.371 0.000 1.009 1026 T CB 2.307 70.762 68.868 -0.688 0.000 1.203 1026 T HN 0.535 nan 8.240 nan 0.000 0.518 1027 I N -0.765 119.853 120.570 0.080 0.000 3.021 1027 I HA 0.527 4.705 4.170 0.012 0.000 0.305 1027 I C 0.532 176.874 176.117 0.376 0.000 1.434 1027 I CA 0.280 61.778 61.300 0.330 0.000 0.969 1027 I CB 1.520 39.650 38.000 0.217 0.000 1.328 1027 I HN 0.965 nan 8.210 nan 0.000 0.486 1028 G N 4.631 113.615 108.800 0.307 0.000 2.583 1028 G HA2 -0.284 3.684 3.960 0.012 0.000 0.292 1028 G HA3 -0.284 3.684 3.960 0.012 0.000 0.292 1028 G C -0.094 174.941 174.900 0.226 0.000 1.203 1028 G CA 0.381 45.614 45.100 0.221 0.000 0.987 1028 G HN 0.776 nan 8.290 nan 0.000 0.554 1029 I N 2.641 123.346 120.570 0.226 0.000 2.268 1029 I HA 0.448 4.625 4.170 0.012 0.000 0.290 1029 I C 1.477 177.850 176.117 0.428 0.000 1.125 1029 I CA 0.752 62.197 61.300 0.241 0.000 1.236 1029 I CB 0.209 38.242 38.000 0.054 0.000 1.469 1029 I HN 1.668 nan 8.210 nan 0.000 0.512 1030 G N 3.667 112.700 108.800 0.388 0.000 2.258 1030 G HA2 -0.351 3.616 3.960 0.012 0.000 0.274 1030 G HA3 -0.351 3.616 3.960 0.012 0.000 0.274 1030 G C 0.224 175.266 174.900 0.235 0.000 1.021 1030 G CA 0.206 45.500 45.100 0.324 0.000 0.798 1030 G HN 0.808 nan 8.290 nan 0.000 0.507 1031 H N -0.444 118.737 119.070 0.185 0.000 2.934 1031 H HA 0.528 5.092 4.556 0.012 0.000 0.273 1031 H C 0.833 176.189 175.328 0.046 0.000 1.121 1031 H CA -0.699 55.417 56.048 0.114 0.000 1.451 1031 H CB 0.290 30.139 29.762 0.146 0.000 1.469 1031 H HN 0.354 nan 8.280 nan 0.000 0.476 1032 L N 5.837 126.885 121.223 -0.292 0.000 2.453 1032 L HA 0.026 4.373 4.340 0.012 0.000 0.272 1032 L C 0.197 176.919 176.870 -0.246 0.000 1.182 1032 L CA 0.059 54.769 54.840 -0.215 0.000 0.858 1032 L CB 0.465 42.398 42.059 -0.211 0.000 1.120 1032 L HN 0.819 nan 8.230 nan 0.000 0.474 1033 L N 2.720 123.914 121.223 -0.048 0.000 2.265 1033 L HA 0.236 4.584 4.340 0.012 0.000 0.195 1033 L C 0.683 177.550 176.870 -0.005 0.000 1.083 1033 L CA 0.458 55.312 54.840 0.023 0.000 0.798 1033 L CB 0.161 42.272 42.059 0.088 0.000 0.989 1033 L HN 0.632 nan 8.230 nan 0.000 0.472 1034 T N -1.557 113.010 114.554 0.021 0.000 2.982 1034 T HA 0.232 4.589 4.350 0.012 0.000 0.321 1034 T C -0.127 174.564 174.700 -0.016 0.000 1.229 1034 T CA -0.599 61.502 62.100 0.002 0.000 1.044 1034 T CB 1.897 70.791 68.868 0.044 0.000 1.184 1034 T HN -0.026 nan 8.240 nan 0.000 0.477 1035 K N 1.335 121.641 120.400 -0.156 0.000 2.444 1035 K HA 0.242 4.570 4.320 0.012 0.000 0.193 1035 K C 0.578 177.197 176.600 0.033 0.000 1.024 1035 K CA -0.029 56.051 56.287 -0.345 0.000 1.077 1035 K CB 0.270 32.380 32.500 -0.650 0.000 0.833 1035 K HN 0.466 nan 8.250 nan 0.000 0.517 1036 S N 2.136 117.879 115.700 0.072 0.000 2.579 1036 S HA 0.052 4.530 4.470 0.012 0.000 0.275 1036 S C -1.835 172.881 174.600 0.193 0.000 1.345 1036 S CA -0.926 57.341 58.200 0.112 0.000 1.031 1036 S CB 0.657 63.906 63.200 0.082 0.000 0.892 1036 S HN 0.147 nan 8.310 nan 0.000 0.529 1037 P HA 0.174 nan 4.420 nan 0.000 0.253 1037 P C -0.385 177.074 177.300 0.265 0.000 1.459 1037 P CA 0.037 63.241 63.100 0.173 0.000 0.908 1037 P CB 0.056 31.810 31.700 0.090 0.000 1.470 1038 S N 0.520 116.375 115.700 0.259 0.000 2.437 1038 S HA 0.311 4.789 4.470 0.012 0.000 0.305 1038 S C 0.787 175.391 174.600 0.007 0.000 1.109 1038 S CA -0.720 57.573 58.200 0.154 0.000 1.099 1038 S CB 0.772 64.011 63.200 0.065 0.000 1.004 1038 S HN -0.054 nan 8.310 nan 0.000 0.475 1039 L N 5.637 126.747 121.223 -0.188 0.000 2.156 1039 L HA 0.134 4.482 4.340 0.012 0.000 0.208 1039 L C 1.704 178.392 176.870 -0.303 0.000 1.095 1039 L CA 1.751 56.228 54.840 -0.605 0.000 0.770 1039 L CB -0.610 41.204 42.059 -0.409 0.000 0.914 1039 L HN 0.702 nan 8.230 nan 0.000 0.439 1040 N N 0.235 118.852 118.700 -0.140 0.000 2.309 1040 N HA -0.071 4.676 4.740 0.012 0.000 0.182 1040 N C 1.712 177.182 175.510 -0.067 0.000 1.018 1040 N CA 1.236 54.237 53.050 -0.082 0.000 0.876 1040 N CB -0.184 38.278 38.487 -0.041 0.000 0.972 1040 N HN 0.529 nan 8.380 nan 0.000 0.434 1041 A N 0.747 123.531 122.820 -0.060 0.000 2.021 1041 A HA 0.300 4.627 4.320 0.012 0.000 0.216 1041 A C 2.314 179.873 177.584 -0.041 0.000 1.163 1041 A CA 1.080 53.100 52.037 -0.029 0.000 0.676 1041 A CB -0.278 18.727 19.000 0.007 0.000 0.818 1041 A HN 0.269 nan 8.150 nan 0.000 0.453 1042 A N 0.170 122.926 122.820 -0.107 0.000 1.929 1042 A HA -0.057 4.270 4.320 0.012 0.000 0.216 1042 A C 2.072 179.606 177.584 -0.085 0.000 1.176 1042 A CA 1.526 53.496 52.037 -0.111 0.000 0.628 1042 A CB -0.314 18.501 19.000 -0.309 0.000 0.816 1042 A HN 0.463 nan 8.150 nan 0.000 0.444 1043 K N 0.002 120.337 120.400 -0.108 0.000 2.097 1043 K HA -0.049 4.279 4.320 0.012 0.000 0.205 1043 K C 2.250 178.831 176.600 -0.031 0.000 1.050 1043 K CA 1.404 57.653 56.287 -0.064 0.000 0.938 1043 K CB -0.145 32.313 32.500 -0.070 0.000 0.718 1043 K HN 0.416 nan 8.250 nan 0.000 0.442 1044 S N 1.141 116.824 115.700 -0.029 0.000 2.383 1044 S HA -0.090 4.387 4.470 0.012 0.000 0.227 1044 S C 1.642 176.241 174.600 -0.001 0.000 1.026 1044 S CA 1.022 59.214 58.200 -0.013 0.000 0.981 1044 S CB -0.042 63.151 63.200 -0.012 0.000 0.818 1044 S HN 0.250 nan 8.310 nan 0.000 0.472 1045 E N 0.830 121.032 120.200 0.003 0.000 2.158 1045 E HA 0.029 4.387 4.350 0.012 0.000 0.191 1045 E C 1.995 178.618 176.600 0.038 0.000 0.982 1045 E CA 0.331 56.744 56.400 0.021 0.000 0.823 1045 E CB -0.291 29.424 29.700 0.026 0.000 0.766 1045 E HN 0.342 nan 8.360 nan 0.000 0.468 1046 L N 1.604 122.845 121.223 0.030 0.000 2.044 1046 L HA -0.114 4.234 4.340 0.012 0.000 0.205 1046 L C 1.510 178.391 176.870 0.019 0.000 1.075 1046 L CA 1.787 56.648 54.840 0.035 0.000 0.747 1046 L CB -0.371 41.704 42.059 0.027 0.000 0.903 1046 L HN -0.111 nan 8.230 nan 0.000 0.435 1047 D N -0.268 120.138 120.400 0.010 0.000 2.144 1047 D HA -0.194 4.454 4.640 0.012 0.000 0.199 1047 D C 2.152 178.456 176.300 0.008 0.000 0.984 1047 D CA 1.166 55.170 54.000 0.006 0.000 0.834 1047 D CB -0.005 40.796 40.800 0.001 0.000 0.955 1047 D HN 0.370 nan 8.370 nan 0.000 0.465 1048 K N 0.378 120.785 120.400 0.011 0.000 2.057 1048 K HA -0.029 4.298 4.320 0.012 0.000 0.206 1048 K C 2.108 178.717 176.600 0.016 0.000 1.050 1048 K CA 1.062 57.356 56.287 0.012 0.000 0.935 1048 K CB -0.017 32.491 32.500 0.014 0.000 0.715 1048 K HN 0.011 nan 8.250 nan 0.000 0.439 1049 A N 1.277 124.111 122.820 0.024 0.000 1.898 1049 A HA -0.136 4.191 4.320 0.012 0.000 0.216 1049 A C 1.977 179.564 177.584 0.005 0.000 1.181 1049 A CA 1.203 53.255 52.037 0.024 0.000 0.620 1049 A CB -0.324 18.701 19.000 0.042 0.000 0.819 1049 A HN 0.088 nan 8.150 nan 0.000 0.442 1050 I N -1.939 118.632 120.570 0.001 0.000 2.188 1050 I HA 0.108 4.285 4.170 0.012 0.000 0.237 1050 I C 2.223 178.339 176.117 -0.001 0.000 1.073 1050 I CA 2.035 63.332 61.300 -0.004 0.000 1.359 1050 I CB -1.654 36.344 38.000 -0.003 0.000 1.083 1050 I HN 0.496 nan 8.210 nan 0.000 0.412 1051 G N 0.673 109.474 108.800 0.002 0.000 3.288 1051 G HA2 -0.142 3.825 3.960 0.012 0.000 0.195 1051 G HA3 -0.142 3.825 3.960 0.012 0.000 0.195 1051 G C 0.562 175.463 174.900 0.001 0.000 1.093 1051 G CA -0.018 45.083 45.100 0.001 0.000 0.852 1051 G HN 0.469 nan 8.290 nan 0.000 0.453 1052 R N 0.665 121.166 120.500 0.001 0.000 2.553 1052 R HA 0.678 5.026 4.340 0.012 0.000 0.263 1052 R C -0.225 176.077 176.300 0.002 0.000 1.066 1052 R CA -0.282 55.818 56.100 0.001 0.000 1.135 1052 R CB 0.493 30.793 30.300 0.001 0.000 1.148 1052 R HN 0.127 nan 8.270 nan 0.000 0.558 1053 N N 0.354 119.055 118.700 0.001 0.000 2.402 1053 N HA -0.007 4.741 4.740 0.012 0.000 0.252 1053 N C 0.423 175.934 175.510 0.002 0.000 1.118 1053 N CA -0.064 52.986 53.050 0.001 0.000 0.945 1053 N CB 1.165 39.651 38.487 -0.001 0.000 1.147 1053 N HN 0.753 nan 8.380 nan 0.000 0.495 1054 T N 0.251 114.807 114.554 0.004 0.000 3.031 1054 T HA 0.038 4.395 4.350 0.012 0.000 0.254 1054 T C 0.394 175.098 174.700 0.007 0.000 1.060 1054 T CA 0.070 62.175 62.100 0.008 0.000 1.135 1054 T CB -0.107 68.767 68.868 0.012 0.000 0.896 1054 T HN 0.560 nan 8.240 nan 0.000 0.472 1055 N N 1.437 120.137 118.700 0.001 0.000 2.747 1055 N HA -0.148 4.599 4.740 0.012 0.000 0.249 1055 N C 0.997 176.507 175.510 0.000 0.000 1.107 1055 N CA 1.256 54.304 53.050 -0.003 0.000 0.707 1055 N CB -1.829 36.658 38.487 0.000 0.000 1.054 1055 N HN 1.087 nan 8.380 nan 0.000 0.555 1056 G N -2.869 105.932 108.800 0.002 0.000 2.176 1056 G HA2 -0.273 3.694 3.960 0.012 0.000 0.253 1056 G HA3 -0.273 3.694 3.960 0.012 0.000 0.253 1056 G C -0.145 174.778 174.900 0.037 0.000 0.979 1056 G CA 0.302 45.409 45.100 0.012 0.000 0.641 1056 G HN 0.587 nan 8.290 nan 0.000 0.530 1057 V N 1.574 121.507 119.914 0.033 0.000 2.448 1057 V HA 0.754 4.882 4.120 0.012 0.000 0.295 1057 V C 0.289 176.406 176.094 0.038 0.000 1.025 1057 V CA -0.335 61.989 62.300 0.040 0.000 0.859 1057 V CB 1.422 33.265 31.823 0.034 0.000 0.988 1057 V HN 0.737 nan 8.190 nan 0.000 0.431 1058 I N 1.772 122.370 120.570 0.047 0.000 2.892 1058 I HA 0.876 5.053 4.170 0.012 0.000 0.306 1058 I C 0.372 176.516 176.117 0.045 0.000 1.078 1058 I CA -0.498 60.827 61.300 0.042 0.000 1.032 1058 I CB 2.225 40.251 38.000 0.043 0.000 1.229 1058 I HN 0.624 nan 8.210 nan 0.000 0.435 1059 T N -0.332 114.244 114.554 0.037 0.000 2.816 1059 T HA 0.306 4.664 4.350 0.012 0.000 0.282 1059 T C 0.816 175.544 174.700 0.046 0.000 0.993 1059 T CA -0.391 61.733 62.100 0.040 0.000 0.994 1059 T CB 1.191 70.076 68.868 0.029 0.000 1.025 1059 T HN 0.879 nan 8.240 nan 0.000 0.529 1060 K N 0.141 120.569 120.400 0.047 0.000 2.057 1060 K HA -0.159 4.168 4.320 0.012 0.000 0.207 1060 K C 1.614 178.218 176.600 0.007 0.000 1.049 1060 K CA 1.770 58.089 56.287 0.052 0.000 0.931 1060 K CB -0.312 32.193 32.500 0.008 0.000 0.714 1060 K HN 0.643 nan 8.250 nan 0.000 0.440 1061 D N 0.667 121.040 120.400 -0.045 0.000 2.178 1061 D HA -0.145 4.503 4.640 0.012 0.000 0.201 1061 D C 1.629 177.900 176.300 -0.048 0.000 0.980 1061 D CA 1.146 55.090 54.000 -0.093 0.000 0.842 1061 D CB 0.109 40.867 40.800 -0.071 0.000 0.948 1061 D HN 0.416 nan 8.370 nan 0.000 0.472 1062 E N 0.779 120.976 120.200 -0.005 0.000 2.106 1062 E HA -0.081 4.277 4.350 0.012 0.000 0.192 1062 E C 2.122 178.741 176.600 0.031 0.000 0.984 1062 E CA 0.689 57.092 56.400 0.006 0.000 0.806 1062 E CB 0.030 29.736 29.700 0.010 0.000 0.750 1062 E HN 0.151 nan 8.360 nan 0.000 0.458 1063 A N 1.243 124.114 122.820 0.085 0.000 1.969 1063 A HA -0.201 4.127 4.320 0.012 0.000 0.218 1063 A C 1.917 179.682 177.584 0.302 0.000 1.169 1063 A CA 1.191 53.331 52.037 0.172 0.000 0.635 1063 A CB -0.260 18.867 19.000 0.212 0.000 0.810 1063 A HN 0.132 nan 8.150 nan 0.000 0.445 1064 E N -0.422 119.908 120.200 0.217 0.000 2.072 1064 E HA -0.187 4.171 4.350 0.012 0.000 0.191 1064 E C 2.073 178.779 176.600 0.176 0.000 0.985 1064 E CA 1.301 57.762 56.400 0.102 0.000 0.801 1064 E CB -0.080 29.324 29.700 -0.493 0.000 0.750 1064 E HN 0.613 nan 8.360 nan 0.000 0.452 1065 K N 0.603 121.043 120.400 0.067 0.000 2.032 1065 K HA -0.160 4.168 4.320 0.012 0.000 0.209 1065 K C 2.101 178.738 176.600 0.061 0.000 1.048 1065 K CA 1.035 57.350 56.287 0.047 0.000 0.927 1065 K CB -0.052 32.449 32.500 0.002 0.000 0.712 1065 K HN 0.099 nan 8.250 nan 0.000 0.441 1066 L N -0.014 121.217 121.223 0.014 0.000 2.083 1066 L HA -0.164 4.183 4.340 0.012 0.000 0.209 1066 L C 2.381 179.343 176.870 0.153 0.000 1.083 1066 L CA 1.030 55.782 54.840 -0.146 0.000 0.752 1066 L CB -0.459 41.290 42.059 -0.517 0.000 0.899 1066 L HN 0.210 nan 8.230 nan 0.000 0.433 1067 F N 1.356 121.405 119.950 0.165 0.000 2.113 1067 F HA -0.177 4.358 4.527 0.013 0.000 0.297 1067 F C 2.333 178.281 175.800 0.247 0.000 1.103 1067 F CA 1.526 59.689 58.000 0.271 0.000 1.248 1067 F CB -0.250 38.945 39.000 0.324 0.000 0.999 1067 F HN 0.071 nan 8.300 nan 0.000 0.475 1068 N N 0.507 119.339 118.700 0.220 0.000 2.289 1068 N HA -0.164 4.584 4.740 0.012 0.000 0.184 1068 N C 1.740 177.259 175.510 0.016 0.000 1.016 1068 N CA 1.222 54.320 53.050 0.079 0.000 0.872 1068 N CB -0.411 38.156 38.487 0.135 0.000 0.973 1068 N HN 0.554 nan 8.380 nan 0.000 0.433 1069 Q N 0.126 119.958 119.800 0.054 0.000 2.083 1069 Q HA -0.064 4.283 4.340 0.012 0.000 0.198 1069 Q C 0.920 176.941 176.000 0.034 0.000 0.969 1069 Q CA 0.927 56.764 55.803 0.057 0.000 0.838 1069 Q CB 0.093 28.894 28.738 0.105 0.000 0.900 1069 Q HN 0.335 nan 8.270 nan 0.000 0.436 1070 D N -0.076 120.352 120.400 0.047 0.000 2.144 1070 D HA -0.111 4.536 4.640 0.012 0.000 0.200 1070 D C 1.929 178.195 176.300 -0.056 0.000 0.978 1070 D CA 0.788 54.782 54.000 -0.009 0.000 0.833 1070 D CB -0.005 40.837 40.800 0.070 0.000 0.961 1070 D HN 0.039 nan 8.370 nan 0.000 0.470 1071 V N 1.411 121.262 119.914 -0.105 0.000 2.358 1071 V HA -0.199 3.929 4.120 0.012 0.000 0.246 1071 V C 1.731 177.814 176.094 -0.018 0.000 1.047 1071 V CA 1.637 63.902 62.300 -0.058 0.000 1.035 1071 V CB -0.309 31.375 31.823 -0.231 0.000 0.658 1071 V HN 0.017 nan 8.190 nan 0.000 0.452 1072 D N 0.452 120.839 120.400 -0.022 0.000 2.144 1072 D HA -0.117 4.530 4.640 0.012 0.000 0.199 1072 D C 2.170 178.454 176.300 -0.027 0.000 0.984 1072 D CA 1.558 55.554 54.000 -0.008 0.000 0.834 1072 D CB -0.321 40.481 40.800 0.004 0.000 0.955 1072 D HN 0.441 nan 8.370 nan 0.000 0.465 1073 A N 0.707 123.503 122.820 -0.041 0.000 1.898 1073 A HA 0.032 4.359 4.320 0.012 0.000 0.216 1073 A C 2.263 179.796 177.584 -0.086 0.000 1.181 1073 A CA 1.917 53.916 52.037 -0.063 0.000 0.620 1073 A CB -0.676 18.279 19.000 -0.076 0.000 0.819 1073 A HN 0.224 nan 8.150 nan 0.000 0.442 1074 A N -0.718 122.050 122.820 -0.088 0.000 1.969 1074 A HA 0.072 4.399 4.320 0.012 0.000 0.218 1074 A C 2.206 179.731 177.584 -0.098 0.000 1.169 1074 A CA 1.644 53.628 52.037 -0.088 0.000 0.635 1074 A CB -0.689 18.304 19.000 -0.012 0.000 0.810 1074 A HN 0.326 nan 8.150 nan 0.000 0.445 1075 V N 0.140 119.998 119.914 -0.093 0.000 2.323 1075 V HA -0.126 4.001 4.120 0.012 0.000 0.244 1075 V C 1.506 177.505 176.094 -0.157 0.000 1.041 1075 V CA 1.301 63.500 62.300 -0.169 0.000 1.025 1075 V CB -0.600 31.184 31.823 -0.066 0.000 0.656 1075 V HN 0.468 nan 8.190 nan 0.000 0.451 1076 R N 0.405 120.852 120.500 -0.090 0.000 4.576 1076 R HA 0.266 4.613 4.340 0.012 0.000 0.185 1076 R C 0.842 177.094 176.300 -0.079 0.000 1.837 1076 R CA 0.617 56.675 56.100 -0.071 0.000 1.520 1076 R CB -0.360 29.913 30.300 -0.045 0.000 1.403 1076 R HN 0.577 nan 8.270 nan 0.000 0.831 1077 G N -0.223 108.517 108.800 -0.101 0.000 4.167 1077 G HA2 -0.091 3.877 3.960 0.012 0.000 0.201 1077 G HA3 -0.091 3.877 3.960 0.012 0.000 0.201 1077 G C 0.903 175.742 174.900 -0.103 0.000 1.186 1077 G CA -0.361 44.684 45.100 -0.092 0.000 0.979 1077 G HN 0.238 nan 8.290 nan 0.000 0.460 1078 I N 1.598 122.075 120.570 -0.155 0.000 2.226 1078 I HA -0.064 4.114 4.170 0.012 0.000 0.245 1078 I C 2.570 178.600 176.117 -0.145 0.000 1.100 1078 I CA 1.037 62.230 61.300 -0.178 0.000 1.374 1078 I CB -0.151 37.647 38.000 -0.336 0.000 1.057 1078 I HN 0.106 nan 8.210 nan 0.000 0.413 1079 L N -0.022 121.104 121.223 -0.161 0.000 2.191 1079 L HA -0.161 4.186 4.340 0.012 0.000 0.212 1079 L C 2.609 179.456 176.870 -0.039 0.000 1.103 1079 L CA 1.168 55.961 54.840 -0.077 0.000 0.769 1079 L CB -0.533 41.489 42.059 -0.062 0.000 0.908 1079 L HN 0.184 nan 8.230 nan 0.000 0.438 1080 R N -0.603 119.868 120.500 -0.048 0.000 2.127 1080 R HA 0.011 4.358 4.340 0.012 0.000 0.217 1080 R C 0.979 177.263 176.300 -0.026 0.000 1.074 1080 R CA -0.022 56.058 56.100 -0.032 0.000 0.991 1080 R CB -0.209 30.069 30.300 -0.037 0.000 0.895 1080 R HN 0.274 nan 8.270 nan 0.000 0.450 1081 N N 1.381 120.061 118.700 -0.033 0.000 2.438 1081 N HA -0.032 4.715 4.740 0.012 0.000 0.267 1081 N C 0.610 176.115 175.510 -0.008 0.000 1.222 1081 N CA 0.140 53.176 53.050 -0.023 0.000 0.930 1081 N CB 1.406 39.877 38.487 -0.027 0.000 1.083 1081 N HN 0.134 nan 8.380 nan 0.000 0.476 1082 A N 4.542 127.359 122.820 -0.005 0.000 1.940 1082 A HA -0.147 4.181 4.320 0.012 0.000 0.219 1082 A C 1.884 179.473 177.584 0.010 0.000 1.176 1082 A CA 1.468 53.507 52.037 0.002 0.000 0.631 1082 A CB -0.029 18.971 19.000 -0.001 0.000 0.814 1082 A HN 0.620 nan 8.150 nan 0.000 0.446 1083 K N -1.089 119.316 120.400 0.008 0.000 2.367 1083 K HA 0.410 4.737 4.320 0.012 0.000 0.194 1083 K C 1.274 177.891 176.600 0.028 0.000 1.027 1083 K CA 0.281 56.577 56.287 0.015 0.000 1.075 1083 K CB 0.026 32.531 32.500 0.009 0.000 0.845 1083 K HN 0.499 nan 8.250 nan 0.000 0.529 1084 L N -0.763 120.477 121.223 0.029 0.000 2.500 1084 L HA 0.164 4.512 4.340 0.012 0.000 0.219 1084 L C 2.052 178.973 176.870 0.085 0.000 1.057 1084 L CA 0.184 55.053 54.840 0.049 0.000 0.854 1084 L CB -0.108 41.966 42.059 0.024 0.000 1.078 1084 L HN 0.037 nan 8.230 nan 0.000 0.480 1085 K N 1.218 121.655 120.400 0.062 0.000 2.009 1085 K HA -0.183 4.145 4.320 0.012 0.000 0.210 1085 K C -0.625 176.055 176.600 0.134 0.000 1.049 1085 K CA 1.777 58.123 56.287 0.098 0.000 0.929 1085 K CB -0.746 31.788 32.500 0.056 0.000 0.714 1085 K HN 0.103 nan 8.250 nan 0.000 0.440 1086 P HA -0.152 nan 4.420 nan 0.000 0.216 1086 P C 1.377 178.732 177.300 0.091 0.000 1.150 1086 P CA 1.109 64.255 63.100 0.076 0.000 0.837 1086 P CB 0.048 31.776 31.700 0.047 0.000 0.786 1087 V N -1.410 118.567 119.914 0.104 0.000 2.295 1087 V HA -0.265 3.863 4.120 0.012 0.000 0.246 1087 V C 2.327 178.520 176.094 0.165 0.000 1.049 1087 V CA 1.763 64.131 62.300 0.113 0.000 1.024 1087 V CB -1.534 30.348 31.823 0.099 0.000 0.648 1087 V HN 0.030 nan 8.190 nan 0.000 0.447 1088 Y N 1.357 121.700 120.300 0.072 0.000 2.224 1088 Y HA -0.232 4.326 4.550 0.012 0.000 0.289 1088 Y C 2.306 178.252 175.900 0.076 0.000 1.146 1088 Y CA 1.913 60.062 58.100 0.082 0.000 1.182 1088 Y CB -0.229 38.272 38.460 0.069 0.000 0.983 1088 Y HN 0.332 nan 8.280 nan 0.000 0.524 1089 D N -0.789 119.693 120.400 0.138 0.000 2.084 1089 D HA -0.164 4.483 4.640 0.012 0.000 0.196 1089 D C 2.322 178.632 176.300 0.017 0.000 0.985 1089 D CA 1.867 55.904 54.000 0.062 0.000 0.826 1089 D CB -0.677 40.178 40.800 0.091 0.000 0.978 1089 D HN 0.426 nan 8.370 nan 0.000 0.456 1090 S N -0.459 115.268 115.700 0.045 0.000 2.603 1090 S HA -0.016 4.461 4.470 0.012 0.000 0.229 1090 S C 0.663 175.312 174.600 0.082 0.000 0.972 1090 S CA -0.109 58.124 58.200 0.056 0.000 0.935 1090 S CB -0.157 63.075 63.200 0.053 0.000 0.769 1090 S HN -0.008 nan 8.310 nan 0.000 0.536 1091 L N 3.368 124.609 121.223 0.030 0.000 2.322 1091 L HA 0.437 4.784 4.340 0.012 0.000 0.279 1091 L C -0.027 176.808 176.870 -0.059 0.000 1.036 1091 L CA -0.499 54.357 54.840 0.027 0.000 0.807 1091 L CB 1.438 43.505 42.059 0.013 0.000 1.226 1091 L HN 0.279 nan 8.230 nan 0.000 0.433 1092 D N 2.350 122.732 120.400 -0.030 0.000 2.383 1092 D HA 0.152 4.799 4.640 0.012 0.000 0.248 1092 D C 0.762 177.020 176.300 -0.070 0.000 1.170 1092 D CA -0.012 53.960 54.000 -0.047 0.000 0.977 1092 D CB 1.200 41.979 40.800 -0.035 0.000 1.120 1092 D HN 0.580 nan 8.370 nan 0.000 0.481 1093 A N 0.960 123.768 122.820 -0.021 0.000 1.958 1093 A HA -0.166 4.162 4.320 0.012 0.000 0.221 1093 A C 2.236 179.866 177.584 0.075 0.000 1.178 1093 A CA 1.891 53.953 52.037 0.043 0.000 0.642 1093 A CB -0.857 18.202 19.000 0.098 0.000 0.816 1093 A HN 0.458 nan 8.150 nan 0.000 0.453 1094 V N -0.599 119.300 119.914 -0.026 0.000 2.283 1094 V HA -0.194 3.933 4.120 0.012 0.000 0.243 1094 V C 2.518 178.324 176.094 -0.481 0.000 1.039 1094 V CA 2.055 64.158 62.300 -0.328 0.000 1.016 1094 V CB -0.807 30.736 31.823 -0.468 0.000 0.650 1094 V HN 0.508 nan 8.190 nan 0.000 0.449 1095 R N -0.321 119.983 120.500 -0.326 0.000 2.148 1095 R HA -0.042 4.305 4.340 0.012 0.000 0.227 1095 R C 2.515 178.758 176.300 -0.094 0.000 1.103 1095 R CA 0.959 56.905 56.100 -0.257 0.000 0.983 1095 R CB -0.252 29.976 30.300 -0.119 0.000 0.874 1095 R HN 0.463 nan 8.270 nan 0.000 0.451 1096 R N 0.085 120.548 120.500 -0.063 0.000 2.092 1096 R HA -0.042 4.305 4.340 0.012 0.000 0.231 1096 R C 2.238 178.603 176.300 0.108 0.000 1.119 1096 R CA 1.331 57.447 56.100 0.026 0.000 0.970 1096 R CB -0.220 30.000 30.300 -0.134 0.000 0.864 1096 R HN 0.177 nan 8.270 nan 0.000 0.440 1097 A N 0.951 123.783 122.820 0.020 0.000 1.969 1097 A HA -0.059 4.268 4.320 0.012 0.000 0.218 1097 A C 2.282 179.816 177.584 -0.083 0.000 1.169 1097 A CA 1.512 53.579 52.037 0.049 0.000 0.635 1097 A CB -0.424 18.683 19.000 0.179 0.000 0.810 1097 A HN 0.390 nan 8.150 nan 0.000 0.445 1098 A N -0.485 122.151 122.820 -0.307 0.000 1.930 1098 A HA 0.012 4.340 4.320 0.012 0.000 0.217 1098 A C 2.131 179.590 177.584 -0.208 0.000 1.175 1098 A CA 1.521 53.263 52.037 -0.491 0.000 0.627 1098 A CB -0.519 17.730 19.000 -1.252 0.000 0.815 1098 A HN 0.621 nan 8.150 nan 0.000 0.443 1099 L N -0.477 120.777 121.223 0.052 0.000 2.109 1099 L HA -0.020 4.327 4.340 0.012 0.000 0.207 1099 L C 2.183 179.170 176.870 0.195 0.000 1.086 1099 L CA 1.411 56.425 54.840 0.290 0.000 0.760 1099 L CB -0.207 42.085 42.059 0.389 0.000 0.910 1099 L HN 0.401 nan 8.230 nan 0.000 0.437 1100 I N -0.163 120.520 120.570 0.189 0.000 2.315 1100 I HA -0.269 3.909 4.170 0.012 0.000 0.248 1100 I C 2.320 178.590 176.117 0.256 0.000 1.117 1100 I CA 1.185 62.620 61.300 0.225 0.000 1.404 1100 I CB -0.555 37.579 38.000 0.223 0.000 1.071 1100 I HN 0.437 nan 8.210 nan 0.000 0.419 1101 N N 1.272 120.049 118.700 0.127 0.000 2.166 1101 N HA -0.184 4.564 4.740 0.012 0.000 0.186 1101 N C 1.933 177.565 175.510 0.203 0.000 1.019 1101 N CA 1.535 54.654 53.050 0.116 0.000 0.856 1101 N CB 0.001 38.518 38.487 0.051 0.000 0.993 1101 N HN 0.315 nan 8.380 nan 0.000 0.426 1102 M N -0.040 119.643 119.600 0.138 0.000 2.099 1102 M HA -0.106 4.382 4.480 0.012 0.000 0.262 1102 M C 2.206 178.547 176.300 0.069 0.000 1.067 1102 M CA 1.009 56.327 55.300 0.031 0.000 1.124 1102 M CB -0.110 32.431 32.600 -0.098 0.000 1.353 1102 M HN -0.070 nan 8.290 nan 0.000 0.410 1103 V N -0.222 119.765 119.914 0.123 0.000 2.490 1103 V HA -0.256 3.872 4.120 0.012 0.000 0.250 1103 V C 2.038 178.197 176.094 0.108 0.000 1.061 1103 V CA 1.738 64.094 62.300 0.094 0.000 1.064 1103 V CB -0.752 31.118 31.823 0.078 0.000 0.670 1103 V HN 0.289 nan 8.190 nan 0.000 0.461 1104 F N 0.064 120.042 119.950 0.046 0.000 2.186 1104 F HA -0.172 4.363 4.527 0.012 0.000 0.299 1104 F C 2.550 178.401 175.800 0.085 0.000 1.090 1104 F CA 2.115 60.157 58.000 0.070 0.000 1.307 1104 F CB -0.216 38.849 39.000 0.108 0.000 1.019 1104 F HN 0.141 nan 8.300 nan 0.000 0.489 1105 Q N -0.507 119.452 119.800 0.264 0.000 2.036 1105 Q HA -0.127 4.221 4.340 0.012 0.000 0.195 1105 Q C 2.070 178.158 176.000 0.147 0.000 0.971 1105 Q CA 1.327 57.261 55.803 0.218 0.000 0.826 1105 Q CB 0.064 28.966 28.738 0.274 0.000 0.896 1105 Q HN 0.342 nan 8.270 nan 0.000 0.449 1106 M N -0.980 118.678 119.600 0.097 0.000 2.398 1106 M HA 0.220 4.707 4.480 0.012 0.000 0.261 1106 M C 0.559 176.879 176.300 0.034 0.000 1.125 1106 M CA 0.944 56.283 55.300 0.066 0.000 1.183 1106 M CB 0.868 33.486 32.600 0.029 0.000 1.322 1106 M HN 0.307 nan 8.290 nan 0.000 0.467 1107 G N 0.981 109.790 108.800 0.013 0.000 2.742 1107 G HA2 -0.103 3.865 3.960 0.012 0.000 0.686 1107 G HA3 -0.103 3.865 3.960 0.012 0.000 0.686 1107 G C 0.108 175.000 174.900 -0.013 0.000 1.220 1107 G CA -0.113 44.977 45.100 -0.016 0.000 0.783 1107 G HN 0.566 nan 8.290 nan 0.000 0.646 1108 E N 0.102 120.286 120.200 -0.027 0.000 2.171 1108 E HA -0.237 4.121 4.350 0.012 0.000 0.197 1108 E C 2.021 178.610 176.600 -0.018 0.000 0.997 1108 E CA 2.020 58.407 56.400 -0.021 0.000 0.810 1108 E CB -0.209 29.468 29.700 -0.038 0.000 0.738 1108 E HN 0.730 nan 8.360 nan 0.000 0.467 1109 T N -0.728 113.812 114.554 -0.024 0.000 2.881 1109 T HA -0.032 4.326 4.350 0.012 0.000 0.270 1109 T C 1.656 176.341 174.700 -0.026 0.000 1.068 1109 T CA 1.527 63.612 62.100 -0.025 0.000 1.131 1109 T CB -0.378 68.474 68.868 -0.027 0.000 0.871 1109 T HN 0.420 nan 8.240 nan 0.000 0.479 1110 G N -0.186 108.605 108.800 -0.015 0.000 2.608 1110 G HA2 0.059 4.026 3.960 0.012 0.000 0.210 1110 G HA3 0.059 4.026 3.960 0.012 0.000 0.210 1110 G C 1.607 176.514 174.900 0.012 0.000 1.139 1110 G CA 0.558 45.650 45.100 -0.015 0.000 0.812 1110 G HN 0.464 nan 8.290 nan 0.000 0.529 1111 V N 1.710 121.644 119.914 0.034 0.000 2.515 1111 V HA -0.047 4.081 4.120 0.012 0.000 0.250 1111 V C 3.122 179.268 176.094 0.087 0.000 1.058 1111 V CA 1.777 64.123 62.300 0.076 0.000 1.064 1111 V CB -0.489 31.351 31.823 0.029 0.000 0.675 1111 V HN 0.400 nan 8.190 nan 0.000 0.461 1112 A N 0.509 123.347 122.820 0.029 0.000 2.239 1112 A HA 0.120 4.447 4.320 0.012 0.000 0.209 1112 A C 2.245 179.819 177.584 -0.017 0.000 1.171 1112 A CA 1.131 53.177 52.037 0.015 0.000 0.768 1112 A CB -0.734 18.265 19.000 -0.003 0.000 0.790 1112 A HN 0.516 nan 8.150 nan 0.000 0.478 1113 G N -0.920 107.839 108.800 -0.068 0.000 2.448 1113 G HA2 0.048 4.015 3.960 0.012 0.000 0.218 1113 G HA3 0.048 4.015 3.960 0.012 0.000 0.218 1113 G C 0.270 175.004 174.900 -0.276 0.000 1.135 1113 G CA 0.156 45.131 45.100 -0.209 0.000 0.784 1113 G HN 0.371 nan 8.290 nan 0.000 0.543 1114 F N 1.510 121.447 119.950 -0.021 0.000 2.368 1114 F HA 0.363 4.897 4.527 0.012 0.000 0.362 1114 F C 1.573 177.358 175.800 -0.025 0.000 1.137 1114 F CA -0.314 57.674 58.000 -0.019 0.000 1.161 1114 F CB 1.406 40.388 39.000 -0.030 0.000 1.265 1114 F HN -0.150 nan 8.300 nan 0.000 0.530 1115 T N 1.341 115.970 114.554 0.125 0.000 2.809 1115 T HA -0.120 4.238 4.350 0.012 0.000 0.260 1115 T C 1.918 176.650 174.700 0.054 0.000 1.039 1115 T CA 1.146 63.288 62.100 0.069 0.000 1.141 1115 T CB -0.002 68.885 68.868 0.032 0.000 0.869 1115 T HN 0.373 nan 8.240 nan 0.000 0.437 1116 N N 1.066 119.806 118.700 0.066 0.000 2.207 1116 N HA 0.047 4.795 4.740 0.012 0.000 0.182 1116 N C 2.106 177.621 175.510 0.008 0.000 1.020 1116 N CA 0.774 53.841 53.050 0.029 0.000 0.858 1116 N CB -0.369 38.138 38.487 0.034 0.000 0.991 1116 N HN 0.195 nan 8.380 nan 0.000 0.427 1117 S N 0.845 116.558 115.700 0.022 0.000 2.423 1117 S HA 0.085 4.563 4.470 0.012 0.000 0.231 1117 S C 1.956 176.510 174.600 -0.077 0.000 1.014 1117 S CA 0.461 58.635 58.200 -0.044 0.000 0.965 1117 S CB 0.001 63.153 63.200 -0.080 0.000 0.785 1117 S HN 0.258 nan 8.310 nan 0.000 0.495 1118 L N 0.452 121.659 121.223 -0.026 0.000 2.270 1118 L HA 0.137 4.485 4.340 0.012 0.000 0.210 1118 L C 2.558 179.407 176.870 -0.034 0.000 1.104 1118 L CA 0.578 55.399 54.840 -0.032 0.000 0.804 1118 L CB -0.196 41.872 42.059 0.015 0.000 0.937 1118 L HN 0.194 nan 8.230 nan 0.000 0.450 1119 R N 0.166 120.648 120.500 -0.032 0.000 2.115 1119 R HA -0.071 4.276 4.340 0.012 0.000 0.226 1119 R C 2.218 178.471 176.300 -0.078 0.000 1.100 1119 R CA 1.114 57.189 56.100 -0.042 0.000 0.980 1119 R CB -0.017 30.265 30.300 -0.030 0.000 0.875 1119 R HN 0.196 nan 8.270 nan 0.000 0.445 1120 M N -0.074 119.470 119.600 -0.095 0.000 2.319 1120 M HA -0.060 4.428 4.480 0.012 0.000 0.265 1120 M C 1.734 177.908 176.300 -0.211 0.000 1.068 1120 M CA 1.251 56.462 55.300 -0.147 0.000 1.118 1120 M CB 0.140 32.667 32.600 -0.122 0.000 1.395 1120 M HN 0.165 nan 8.290 nan 0.000 0.435 1121 L N -0.741 120.397 121.223 -0.141 0.000 2.131 1121 L HA -0.167 4.181 4.340 0.012 0.000 0.206 1121 L C 2.563 179.397 176.870 -0.061 0.000 1.087 1121 L CA 0.910 55.709 54.840 -0.068 0.000 0.767 1121 L CB -0.582 41.439 42.059 -0.063 0.000 0.917 1121 L HN 0.276 nan 8.230 nan 0.000 0.441 1122 Q N 0.773 120.537 119.800 -0.060 0.000 2.050 1122 Q HA -0.237 4.110 4.340 0.012 0.000 0.202 1122 Q C 1.950 177.894 176.000 -0.093 0.000 0.980 1122 Q CA 1.711 57.492 55.803 -0.038 0.000 0.840 1122 Q CB -0.159 28.566 28.738 -0.022 0.000 0.898 1122 Q HN 0.437 nan 8.270 nan 0.000 0.424 1123 Q N -0.007 119.707 119.800 -0.145 0.000 2.415 1123 Q HA 0.050 4.398 4.340 0.012 0.000 0.206 1123 Q C -0.518 175.296 176.000 -0.310 0.000 0.946 1123 Q CA 0.221 55.918 55.803 -0.177 0.000 0.951 1123 Q CB 0.429 29.082 28.738 -0.140 0.000 1.026 1123 Q HN 0.218 nan 8.270 nan 0.000 0.510 1124 K N -0.230 119.868 120.400 -0.502 0.000 3.129 1124 K HA -0.195 4.133 4.320 0.012 0.000 0.273 1124 K C -0.745 175.073 176.600 -1.304 0.000 1.123 1124 K CA 0.701 56.345 56.287 -1.071 0.000 0.800 1124 K CB -1.577 30.570 32.500 -0.587 0.000 1.238 1124 K HN 0.163 nan 8.250 nan 0.000 0.492 1125 R N 0.084 120.072 120.500 -0.853 0.000 2.233 1125 R HA 0.245 4.592 4.340 0.012 0.000 0.334 1125 R C 0.839 176.878 176.300 -0.435 0.000 1.037 1125 R CA -0.235 55.535 56.100 -0.550 0.000 0.920 1125 R CB 0.030 30.160 30.300 -0.283 0.000 1.137 1125 R HN 0.254 nan 8.270 nan 0.000 0.492 1126 W N 1.313 122.603 121.300 -0.017 0.000 2.488 1126 W HA -0.004 4.664 4.660 0.012 0.000 0.304 1126 W C 1.177 177.690 176.519 -0.010 0.000 1.175 1126 W CA 0.170 57.511 57.345 -0.008 0.000 1.365 1126 W CB 0.075 29.550 29.460 0.025 0.000 1.131 1126 W HN 0.470 nan 8.180 nan 0.000 0.520 1127 D N 0.866 121.379 120.400 0.188 0.000 2.144 1127 D HA -0.172 4.476 4.640 0.012 0.000 0.199 1127 D C 1.632 177.956 176.300 0.039 0.000 0.984 1127 D CA 1.526 55.586 54.000 0.100 0.000 0.834 1127 D CB -0.334 40.510 40.800 0.073 0.000 0.955 1127 D HN 0.411 nan 8.370 nan 0.000 0.465 1128 E N 0.560 120.761 120.200 0.001 0.000 2.150 1128 E HA -0.066 4.291 4.350 0.012 0.000 0.193 1128 E C 2.069 178.654 176.600 -0.025 0.000 0.985 1128 E CA 0.687 57.071 56.400 -0.027 0.000 0.814 1128 E CB 0.060 29.725 29.700 -0.059 0.000 0.752 1128 E HN 0.165 nan 8.360 nan 0.000 0.466 1129 A N 1.090 123.900 122.820 -0.016 0.000 2.016 1129 A HA 0.077 4.404 4.320 0.012 0.000 0.217 1129 A C 2.281 179.862 177.584 -0.006 0.000 1.162 1129 A CA 1.148 53.168 52.037 -0.027 0.000 0.662 1129 A CB -0.274 18.704 19.000 -0.036 0.000 0.812 1129 A HN 0.268 nan 8.150 nan 0.000 0.450 1130 A N -0.296 122.546 122.820 0.036 0.000 1.873 1130 A HA -0.000 4.327 4.320 0.012 0.000 0.215 1130 A C 2.180 179.738 177.584 -0.043 0.000 1.186 1130 A CA 1.805 53.859 52.037 0.028 0.000 0.616 1130 A CB -0.894 18.140 19.000 0.057 0.000 0.823 1130 A HN 0.365 nan 8.150 nan 0.000 0.442 1131 V N 0.370 120.260 119.914 -0.040 0.000 2.358 1131 V HA -0.254 3.874 4.120 0.012 0.000 0.246 1131 V C 2.236 178.288 176.094 -0.071 0.000 1.047 1131 V CA 2.245 64.506 62.300 -0.064 0.000 1.035 1131 V CB -1.131 30.670 31.823 -0.037 0.000 0.658 1131 V HN 0.668 nan 8.190 nan 0.000 0.452 1132 N N -0.401 118.272 118.700 -0.045 0.000 2.244 1132 N HA -0.053 4.694 4.740 0.012 0.000 0.183 1132 N C 1.702 177.186 175.510 -0.043 0.000 1.016 1132 N CA 0.807 53.840 53.050 -0.028 0.000 0.866 1132 N CB -0.054 38.423 38.487 -0.017 0.000 0.980 1132 N HN 0.376 nan 8.380 nan 0.000 0.430 1133 L N -0.415 120.769 121.223 -0.065 0.000 2.418 1133 L HA 0.106 4.454 4.340 0.012 0.000 0.218 1133 L C 2.052 178.856 176.870 -0.110 0.000 1.125 1133 L CA 0.188 55.001 54.840 -0.044 0.000 0.835 1133 L CB -0.100 42.006 42.059 0.079 0.000 0.953 1133 L HN 0.203 nan 8.230 nan 0.000 0.454 1134 A N -0.445 122.203 122.820 -0.287 0.000 2.067 1134 A HA -0.091 4.236 4.320 0.012 0.000 0.217 1134 A C 2.187 179.570 177.584 -0.335 0.000 1.156 1134 A CA 0.835 52.459 52.037 -0.689 0.000 0.683 1134 A CB -0.101 18.509 19.000 -0.649 0.000 0.808 1134 A HN 0.215 nan 8.150 nan 0.000 0.455 1135 K N 1.055 121.392 120.400 -0.105 0.000 2.296 1135 K HA -0.003 4.324 4.320 0.012 0.000 0.200 1135 K C 0.992 177.663 176.600 0.118 0.000 1.048 1135 K CA 0.669 56.968 56.287 0.019 0.000 0.966 1135 K CB -0.139 32.382 32.500 0.034 0.000 0.754 1135 K HN 0.614 nan 8.250 nan 0.000 0.466 1136 S N 0.692 116.483 115.700 0.151 0.000 2.566 1136 S HA 0.061 4.539 4.470 0.012 0.000 0.280 1136 S C 0.938 175.736 174.600 0.330 0.000 1.343 1136 S CA -0.331 58.050 58.200 0.302 0.000 1.036 1136 S CB 1.271 64.588 63.200 0.194 0.000 0.866 1136 S HN 0.059 nan 8.310 nan 0.000 0.526 1137 R N 0.418 121.153 120.500 0.392 0.000 2.189 1137 R HA 0.095 4.442 4.340 0.012 0.000 0.218 1137 R C 1.739 178.235 176.300 0.325 0.000 1.074 1137 R CA 1.249 57.529 56.100 0.299 0.000 0.991 1137 R CB -0.700 29.751 30.300 0.252 0.000 0.883 1137 R HN 0.926 nan 8.270 nan 0.000 0.457 1138 W N -0.447 120.992 121.300 0.232 0.000 2.358 1138 W HA -0.248 4.419 4.660 0.012 0.000 0.303 1138 W C 1.686 178.295 176.519 0.151 0.000 1.208 1138 W CA 1.315 58.769 57.345 0.182 0.000 1.274 1138 W CB -0.786 28.779 29.460 0.175 0.000 1.138 1138 W HN 0.190 nan 8.180 nan 0.000 0.515 1139 Y N 1.608 121.753 120.300 -0.257 0.000 2.242 1139 Y HA -0.192 4.366 4.550 0.012 0.000 0.291 1139 Y C 2.600 178.371 175.900 -0.216 0.000 1.137 1139 Y CA 2.440 60.270 58.100 -0.450 0.000 1.181 1139 Y CB -0.987 37.294 38.460 -0.298 0.000 0.989 1139 Y HN 0.055 nan 8.280 nan 0.000 0.527 1140 N N 0.223 118.931 118.700 0.014 0.000 2.188 1140 N HA -0.211 4.537 4.740 0.012 0.000 0.184 1140 N C 1.799 177.261 175.510 -0.079 0.000 1.018 1140 N CA 1.508 54.544 53.050 -0.024 0.000 0.858 1140 N CB -0.088 38.446 38.487 0.079 0.000 0.989 1140 N HN 0.554 nan 8.380 nan 0.000 0.426 1141 Q N -0.400 119.378 119.800 -0.038 0.000 1.994 1141 Q HA -0.018 4.330 4.340 0.012 0.000 0.198 1141 Q C 0.094 176.040 176.000 -0.089 0.000 0.976 1141 Q CA 1.407 57.199 55.803 -0.020 0.000 0.828 1141 Q CB 0.162 28.941 28.738 0.069 0.000 0.894 1141 Q HN 0.349 nan 8.270 nan 0.000 0.432 1142 T N -2.124 112.329 114.554 -0.168 0.000 3.253 1142 T HA 0.363 4.721 4.350 0.012 0.000 0.391 1142 T C -2.539 171.914 174.700 -0.412 0.000 1.527 1142 T CA -1.834 60.138 62.100 -0.212 0.000 1.268 1142 T CB 1.297 70.108 68.868 -0.096 0.000 1.126 1142 T HN 0.024 nan 8.240 nan 0.000 0.620 1143 P HA 0.008 nan 4.420 nan 0.000 0.218 1143 P C 1.283 178.314 177.300 -0.449 0.000 1.152 1143 P CA 0.715 63.393 63.100 -0.704 0.000 0.826 1143 P CB 0.174 31.477 31.700 -0.662 0.000 0.790 1144 N N -0.425 118.114 118.700 -0.268 0.000 2.084 1144 N HA -0.134 4.614 4.740 0.012 0.000 0.190 1144 N C 1.861 177.294 175.510 -0.129 0.000 1.030 1144 N CA 1.048 53.999 53.050 -0.166 0.000 0.849 1144 N CB -0.706 37.714 38.487 -0.112 0.000 1.012 1144 N HN 0.070 nan 8.380 nan 0.000 0.423 1145 R N 0.543 120.979 120.500 -0.106 0.000 2.066 1145 R HA 0.032 4.379 4.340 0.012 0.000 0.232 1145 R C 1.929 178.218 176.300 -0.018 0.000 1.131 1145 R CA 1.340 57.436 56.100 -0.006 0.000 0.955 1145 R CB -0.258 30.081 30.300 0.065 0.000 0.851 1145 R HN 0.192 nan 8.270 nan 0.000 0.432 1146 A N 1.449 124.108 122.820 -0.267 0.000 1.902 1146 A HA -0.204 4.123 4.320 0.012 0.000 0.217 1146 A C 2.110 179.620 177.584 -0.124 0.000 1.181 1146 A CA 1.645 53.363 52.037 -0.532 0.000 0.623 1146 A CB -0.534 17.728 19.000 -1.231 0.000 0.818 1146 A HN 0.403 nan 8.150 nan 0.000 0.443 1147 K N -0.402 119.967 120.400 -0.051 0.000 2.032 1147 K HA -0.182 4.145 4.320 0.012 0.000 0.209 1147 K C 2.305 178.905 176.600 -0.000 0.000 1.048 1147 K CA 1.531 57.849 56.287 0.051 0.000 0.927 1147 K CB -0.200 32.316 32.500 0.026 0.000 0.712 1147 K HN 0.456 nan 8.250 nan 0.000 0.441 1148 R N 0.063 120.522 120.500 -0.067 0.000 2.091 1148 R HA -0.118 4.230 4.340 0.012 0.000 0.238 1148 R C 2.328 178.623 176.300 -0.009 0.000 1.136 1148 R CA 1.531 57.522 56.100 -0.181 0.000 0.959 1148 R CB -0.337 29.752 30.300 -0.352 0.000 0.856 1148 R HN 0.077 nan 8.270 nan 0.000 0.437 1149 V N 1.271 121.277 119.914 0.154 0.000 2.307 1149 V HA -0.214 3.914 4.120 0.012 0.000 0.245 1149 V C 2.232 178.425 176.094 0.164 0.000 1.045 1149 V CA 1.705 64.122 62.300 0.195 0.000 1.024 1149 V CB -0.342 31.745 31.823 0.441 0.000 0.651 1149 V HN 0.253 nan 8.190 nan 0.000 0.449 1150 I N -0.050 120.707 120.570 0.311 0.000 2.264 1150 I HA -0.244 3.933 4.170 0.012 0.000 0.248 1150 I C 2.491 178.719 176.117 0.185 0.000 1.111 1150 I CA 1.761 63.263 61.300 0.337 0.000 1.382 1150 I CB -0.614 37.523 38.000 0.229 0.000 1.060 1150 I HN 0.298 nan 8.210 nan 0.000 0.418 1151 T N -0.017 114.578 114.554 0.069 0.000 2.821 1151 T HA -0.130 4.228 4.350 0.012 0.000 0.267 1151 T C 1.901 176.569 174.700 -0.054 0.000 1.046 1151 T CA 1.936 64.037 62.100 0.003 0.000 1.139 1151 T CB -0.258 68.590 68.868 -0.035 0.000 0.871 1151 T HN 0.414 nan 8.240 nan 0.000 0.454 1152 T N 1.561 116.048 114.554 -0.111 0.000 2.788 1152 T HA -0.027 4.330 4.350 0.012 0.000 0.268 1152 T C 1.509 176.018 174.700 -0.319 0.000 1.044 1152 T CA 0.880 62.818 62.100 -0.270 0.000 1.139 1152 T CB -0.433 68.219 68.868 -0.361 0.000 0.867 1152 T HN 0.260 nan 8.240 nan 0.000 0.454 1153 F N 1.240 121.096 119.950 -0.158 0.000 2.259 1153 F HA 0.171 4.706 4.527 0.012 0.000 0.298 1153 F C 2.498 178.127 175.800 -0.285 0.000 1.088 1153 F CA 0.267 58.149 58.000 -0.196 0.000 1.358 1153 F CB -0.359 38.644 39.000 0.004 0.000 1.040 1153 F HN 0.013 nan 8.300 nan 0.000 0.505 1154 R N 0.067 120.589 120.500 0.037 0.000 2.048 1154 R HA -0.102 4.245 4.340 0.012 0.000 0.224 1154 R C 2.445 178.658 176.300 -0.146 0.000 1.163 1154 R CA 1.957 58.070 56.100 0.022 0.000 0.956 1154 R CB -0.674 29.679 30.300 0.089 0.000 0.849 1154 R HN 0.327 nan 8.270 nan 0.000 0.435 1155 T N -2.746 111.732 114.554 -0.126 0.000 2.737 1155 T HA 0.027 4.384 4.350 0.012 0.000 0.265 1155 T C 1.545 176.118 174.700 -0.211 0.000 1.038 1155 T CA 1.331 63.355 62.100 -0.127 0.000 1.144 1155 T CB -0.491 68.330 68.868 -0.079 0.000 0.866 1155 T HN 0.550 nan 8.240 nan 0.000 0.434 1156 G N 1.253 109.871 108.800 -0.304 0.000 2.141 1156 G HA2 -0.170 3.797 3.960 0.012 0.000 0.242 1156 G HA3 -0.170 3.797 3.960 0.012 0.000 0.242 1156 G C 0.252 174.988 174.900 -0.274 0.000 0.982 1156 G CA 0.619 45.507 45.100 -0.353 0.000 0.662 1156 G HN 1.257 nan 8.290 nan 0.000 0.527 1157 T N -3.941 110.476 114.554 -0.227 0.000 2.926 1157 T HA 0.585 4.942 4.350 0.012 0.000 0.289 1157 T C 0.325 174.931 174.700 -0.155 0.000 1.054 1157 T CA -0.451 61.585 62.100 -0.107 0.000 1.015 1157 T CB 1.482 70.366 68.868 0.027 0.000 1.167 1157 T HN 0.300 nan 8.240 nan 0.000 0.526 1158 W N 0.111 121.435 121.300 0.039 0.000 3.330 1158 W HA 0.282 4.949 4.660 0.012 0.000 0.348 1158 W C 0.959 177.558 176.519 0.135 0.000 1.205 1158 W CA -0.585 56.827 57.345 0.112 0.000 1.841 1158 W CB -0.321 29.179 29.460 0.066 0.000 1.084 1158 W HN 0.693 nan 8.180 nan 0.000 0.665 1159 D N 0.897 121.432 120.400 0.224 0.000 2.271 1159 D HA -0.191 4.457 4.640 0.012 0.000 0.207 1159 D C 2.072 178.407 176.300 0.058 0.000 0.983 1159 D CA 1.538 55.616 54.000 0.129 0.000 0.878 1159 D CB -0.404 40.442 40.800 0.077 0.000 0.920 1159 D HN 0.250 nan 8.370 nan 0.000 0.479 1160 A N -0.709 122.106 122.820 -0.008 0.000 2.239 1160 A HA -0.002 4.325 4.320 0.012 0.000 0.209 1160 A C 0.237 177.537 177.584 -0.473 0.000 1.171 1160 A CA 0.593 52.480 52.037 -0.251 0.000 0.768 1160 A CB -0.180 18.597 19.000 -0.373 0.000 0.790 1160 A HN 0.155 nan 8.150 nan 0.000 0.478 1161 Y N 0.000 120.345 120.300 0.075 0.000 2.660 1161 Y HA 0.000 4.557 4.550 0.012 0.000 0.201 1161 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 1161 Y CB 0.000 38.527 38.460 0.112 0.000 1.050 1161 Y HN 0.000 nan 8.280 nan 0.000 0.758