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 2opj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTGRAFAIP LRTRFRGITV REGXLVRGAA GWGEFSPFAE YGPRECARWW DATA SEQUENCE AACYEAAELG WPAPVRDTVP VNATVPAVGP EEAARIVASS GCTTAKVKVA DATA SEQUENCE EXXXXXXNDV ARVEAVRDAL GPRGRVRIDV NGAWDVDTAV RXIRLLDRFE DATA SEQUENCE LEYVEQPCAT VDELAEVRRR VSVPIAAXXX XXXXXXXXRV RDAEAADVVV DATA SEQUENCE LKVQPLGGVR AALRLAEECG LPVVVSSAVE TSVGLAAGVA LAAALPELPY DATA SEQUENCE ACGLATLRLL HADVCDDPLL PVHGVLPVRR VDVSEQRLAE VEIDPAAWQA DATA SEQUENCE RLAAARAAWE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.663 174.600 0.105 0.000 1.055 2 S CA 0.000 58.249 58.200 0.082 0.000 1.107 2 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 L N 1.474 122.749 121.223 0.087 0.000 2.131 3 L HA 0.112 4.422 4.340 -0.050 0.000 0.210 3 L C 2.346 179.295 176.870 0.133 0.000 1.092 3 L CA 2.857 57.759 54.840 0.103 0.000 0.759 3 L CB -0.666 41.432 42.059 0.063 0.000 0.903 3 L HN 1.083 nan 8.230 nan 0.000 0.435 4 T N -4.655 109.950 114.554 0.085 0.000 3.044 4 T HA 0.425 4.745 4.350 -0.050 0.000 0.260 4 T C 0.745 175.509 174.700 0.106 0.000 1.019 4 T CA 0.156 62.267 62.100 0.019 0.000 0.921 4 T CB 0.225 69.053 68.868 -0.067 0.000 1.053 4 T HN 0.246 nan 8.240 nan 0.000 0.533 5 G N 1.158 110.062 108.800 0.173 0.000 2.782 5 G HA2 0.629 4.559 3.960 -0.050 0.000 0.280 5 G HA3 0.629 4.559 3.960 -0.050 0.000 0.280 5 G C -1.052 173.968 174.900 0.200 0.000 1.526 5 G CA -0.948 44.273 45.100 0.201 0.000 1.083 5 G HN 0.266 nan 8.290 nan 0.000 0.552 6 R N 1.086 121.730 120.500 0.240 0.000 2.621 6 R HA 0.737 5.047 4.340 -0.050 0.000 0.292 6 R C -0.213 176.152 176.300 0.108 0.000 0.969 6 R CA -0.687 55.512 56.100 0.165 0.000 0.887 6 R CB 2.559 32.955 30.300 0.161 0.000 1.180 6 R HN 0.599 nan 8.270 nan 0.000 0.450 7 A N 3.039 125.876 122.820 0.029 0.000 2.303 7 A HA 0.755 5.045 4.320 -0.050 0.000 0.317 7 A C -0.706 176.829 177.584 -0.083 0.000 1.149 7 A CA -0.494 51.439 52.037 -0.172 0.000 0.822 7 A CB 0.379 19.281 19.000 -0.163 0.000 1.131 7 A HN 0.645 nan 8.150 nan 0.000 0.493 8 F N -1.073 118.752 119.950 -0.208 0.000 2.603 8 F HA 0.860 5.356 4.527 -0.052 0.000 0.317 8 F C -0.250 175.493 175.800 -0.096 0.000 1.066 8 F CA -1.221 56.704 58.000 -0.125 0.000 0.941 8 F CB 1.806 40.730 39.000 -0.126 0.000 1.291 8 F HN 0.743 nan 8.300 nan 0.000 0.472 9 A N 3.078 126.028 122.820 0.217 0.000 2.499 9 A HA 0.753 5.043 4.320 -0.050 0.000 0.280 9 A C -1.494 176.211 177.584 0.203 0.000 1.135 9 A CA -0.433 51.705 52.037 0.168 0.000 0.744 9 A CB 0.344 19.407 19.000 0.105 0.000 1.213 9 A HN 0.764 nan 8.150 nan 0.000 0.434 10 I N 4.564 125.278 120.570 0.240 0.000 2.418 10 I HA 0.390 4.530 4.170 -0.050 0.000 0.287 10 I C -2.281 173.931 176.117 0.158 0.000 1.008 10 I CA -2.292 59.108 61.300 0.167 0.000 1.104 10 I CB 2.757 40.833 38.000 0.128 0.000 1.264 10 I HN 0.426 nan 8.210 nan 0.000 0.438 11 P HA 0.212 nan 4.420 nan 0.000 0.275 11 P C -0.758 176.668 177.300 0.211 0.000 1.227 11 P CA -0.410 62.794 63.100 0.172 0.000 0.781 11 P CB 1.317 33.107 31.700 0.150 0.000 0.906 12 L N 3.438 124.759 121.223 0.164 0.000 2.479 12 L HA 0.288 4.598 4.340 -0.050 0.000 0.249 12 L C 2.227 179.127 176.870 0.050 0.000 1.178 12 L CA 0.076 54.965 54.840 0.081 0.000 0.811 12 L CB -0.104 42.006 42.059 0.085 0.000 1.187 12 L HN 0.323 nan 8.230 nan 0.000 0.480 13 R N -1.054 119.349 120.500 -0.161 0.000 2.240 13 R HA 0.109 4.419 4.340 -0.050 0.000 0.203 13 R C -0.010 176.273 176.300 -0.028 0.000 1.011 13 R CA 0.603 56.549 56.100 -0.256 0.000 1.007 13 R CB 0.157 30.224 30.300 -0.389 0.000 0.911 13 R HN 0.683 nan 8.270 nan 0.000 0.468 14 T N -0.938 113.620 114.554 0.006 0.000 2.827 14 T HA 0.137 4.457 4.350 -0.050 0.000 0.328 14 T C -1.620 173.129 174.700 0.082 0.000 1.598 14 T CA -0.822 61.304 62.100 0.044 0.000 1.043 14 T CB 1.283 70.166 68.868 0.026 0.000 1.447 14 T HN 0.083 nan 8.240 nan 0.000 0.491 15 R N 1.913 122.465 120.500 0.086 0.000 2.522 15 R HA 0.439 4.749 4.340 -0.050 0.000 0.284 15 R C -1.340 175.065 176.300 0.175 0.000 1.032 15 R CA 0.084 56.245 56.100 0.101 0.000 1.049 15 R CB 0.083 30.415 30.300 0.053 0.000 0.956 15 R HN 0.481 nan 8.270 nan 0.000 0.422 16 F N 4.068 124.007 119.950 -0.019 0.000 2.585 16 F HA 0.308 4.805 4.527 -0.051 0.000 0.319 16 F C -0.218 175.547 175.800 -0.059 0.000 1.165 16 F CA -0.823 57.158 58.000 -0.031 0.000 0.949 16 F CB 1.037 40.029 39.000 -0.014 0.000 1.218 16 F HN 0.743 nan 8.300 nan 0.000 0.453 17 R N 4.012 124.126 120.500 -0.643 0.000 3.525 17 R HA -0.200 4.110 4.340 -0.050 0.000 0.276 17 R C 1.070 177.173 176.300 -0.329 0.000 1.116 17 R CA 1.037 56.793 56.100 -0.573 0.000 0.745 17 R CB -1.728 28.131 30.300 -0.734 0.000 1.185 17 R HN 1.585 nan 8.270 nan 0.000 0.454 18 G N -0.272 108.406 108.800 -0.204 0.000 2.253 18 G HA2 -0.355 3.575 3.960 -0.050 0.000 0.251 18 G HA3 -0.355 3.575 3.960 -0.050 0.000 0.251 18 G C 0.341 175.194 174.900 -0.079 0.000 0.998 18 G CA 0.393 45.411 45.100 -0.135 0.000 0.621 18 G HN 0.637 nan 8.290 nan 0.000 0.524 19 I N -1.297 119.239 120.570 -0.057 0.000 2.577 19 I HA 0.845 4.985 4.170 -0.050 0.000 0.305 19 I C 1.077 177.246 176.117 0.087 0.000 0.986 19 I CA -0.029 61.287 61.300 0.026 0.000 1.189 19 I CB 2.105 40.146 38.000 0.068 0.000 1.355 19 I HN 0.184 nan 8.210 nan 0.000 0.476 20 T N 0.586 115.198 114.554 0.097 0.000 3.016 20 T HA 0.365 4.685 4.350 -0.050 0.000 0.271 20 T C 0.157 174.933 174.700 0.126 0.000 0.968 20 T CA -0.130 62.034 62.100 0.106 0.000 0.891 20 T CB 0.068 68.984 68.868 0.080 0.000 1.149 20 T HN 0.408 nan 8.240 nan 0.000 0.524 21 V N 1.539 121.537 119.914 0.140 0.000 2.623 21 V HA 0.673 4.763 4.120 -0.050 0.000 0.304 21 V C -0.905 175.306 176.094 0.195 0.000 1.054 21 V CA -1.066 61.326 62.300 0.153 0.000 0.882 21 V CB 2.006 33.905 31.823 0.127 0.000 1.002 21 V HN 0.193 nan 8.190 nan 0.000 0.424 22 R N 3.019 123.649 120.500 0.216 0.000 2.207 22 R HA 0.561 4.871 4.340 -0.050 0.000 0.334 22 R C -0.326 176.112 176.300 0.229 0.000 1.013 22 R CA 0.052 56.306 56.100 0.258 0.000 0.858 22 R CB 0.725 31.193 30.300 0.279 0.000 1.094 22 R HN 0.812 nan 8.270 nan 0.000 0.457 23 E N 1.625 121.874 120.200 0.081 0.000 2.244 23 E HA 0.751 5.071 4.350 -0.050 0.000 0.266 23 E C -0.636 175.449 176.600 -0.859 0.000 0.914 23 E CA -0.952 55.294 56.400 -0.256 0.000 0.794 23 E CB 2.134 31.926 29.700 0.153 0.000 1.210 23 E HN 0.793 nan 8.360 nan 0.000 0.414 27 V N 2.473 122.688 119.914 0.502 0.000 2.540 27 V HA 0.511 4.601 4.120 -0.050 0.000 0.302 27 V C -0.123 175.964 176.094 -0.012 0.000 1.035 27 V CA -0.567 61.906 62.300 0.288 0.000 0.873 27 V CB 2.305 34.301 31.823 0.288 0.000 0.992 27 V HN 0.671 nan 8.190 nan 0.000 0.428 28 R N 2.571 122.770 120.500 -0.502 0.000 2.229 28 R HA 0.660 4.970 4.340 -0.050 0.000 0.328 28 R C 0.135 176.125 176.300 -0.517 0.000 1.009 28 R CA 0.012 55.480 56.100 -1.053 0.000 0.864 28 R CB 1.300 30.608 30.300 -1.653 0.000 1.085 28 R HN 0.945 nan 8.270 nan 0.000 0.453 29 G N 1.042 109.576 108.800 -0.444 0.000 3.175 29 G HA2 0.437 4.367 3.960 -0.050 0.000 0.255 29 G HA3 0.437 4.367 3.960 -0.050 0.000 0.255 29 G C 0.253 174.979 174.900 -0.290 0.000 1.352 29 G CA 0.020 44.938 45.100 -0.303 0.000 1.037 29 G HN 0.617 nan 8.290 nan 0.000 0.556 30 A N -0.984 121.694 122.820 -0.236 0.000 2.015 30 A HA 0.288 4.578 4.320 -0.050 0.000 0.219 30 A C 2.390 179.848 177.584 -0.211 0.000 1.163 30 A CA 2.502 54.421 52.037 -0.196 0.000 0.646 30 A CB -0.536 18.369 19.000 -0.158 0.000 0.806 30 A HN 1.311 nan 8.150 nan 0.000 0.448 31 A N -2.130 120.531 122.820 -0.265 0.000 2.147 31 A HA 0.512 4.802 4.320 -0.050 0.000 0.211 31 A C 1.310 178.732 177.584 -0.271 0.000 1.160 31 A CA 1.421 53.290 52.037 -0.280 0.000 0.781 31 A CB -0.318 18.462 19.000 -0.368 0.000 0.842 31 A HN 1.763 nan 8.150 nan 0.000 0.475 32 G N -2.223 106.411 108.800 -0.277 0.000 2.288 32 G HA2 0.166 4.096 3.960 -0.050 0.000 0.227 32 G HA3 0.166 4.096 3.960 -0.050 0.000 0.227 32 G C -1.603 173.135 174.900 -0.270 0.000 1.339 32 G CA -0.580 44.392 45.100 -0.213 0.000 1.057 32 G HN 0.327 nan 8.290 nan 0.000 0.470 33 W N 0.733 121.982 121.300 -0.085 0.000 2.512 33 W HA 0.668 5.307 4.660 -0.035 0.000 0.335 33 W C 0.558 177.069 176.519 -0.013 0.000 1.088 33 W CA 0.466 57.792 57.345 -0.032 0.000 1.236 33 W CB 2.148 31.609 29.460 0.002 0.000 1.307 33 W HN 0.907 nan 8.180 nan 0.000 0.567 34 G N 0.922 109.884 108.800 0.269 0.000 2.519 34 G HA2 0.552 4.483 3.960 -0.050 0.000 0.307 34 G HA3 0.552 4.483 3.960 -0.050 0.000 0.307 34 G C -1.856 173.218 174.900 0.289 0.000 1.266 34 G CA -0.735 44.490 45.100 0.209 0.000 0.970 34 G HN 0.404 nan 8.290 nan 0.000 0.481 35 E N 0.171 120.531 120.200 0.267 0.000 2.171 35 E HA 0.524 4.844 4.350 -0.050 0.000 0.271 35 E C -1.751 175.069 176.600 0.366 0.000 0.916 35 E CA -0.811 55.769 56.400 0.300 0.000 0.774 35 E CB 1.600 31.437 29.700 0.229 0.000 1.128 35 E HN 0.236 nan 8.360 nan 0.000 0.403 36 F N 4.463 124.541 119.950 0.213 0.000 2.434 36 F HA 0.318 4.816 4.527 -0.048 0.000 0.367 36 F C -0.765 175.091 175.800 0.093 0.000 1.093 36 F CA -0.714 57.439 58.000 0.256 0.000 1.085 36 F CB 1.085 40.291 39.000 0.343 0.000 1.322 36 F HN 0.321 nan 8.300 nan 0.000 0.452 37 S N 5.503 121.091 115.700 -0.186 0.000 2.617 37 S HA 0.402 4.842 4.470 -0.050 0.000 0.237 37 S C -3.050 171.248 174.600 -0.504 0.000 1.142 37 S CA -1.159 56.815 58.200 -0.377 0.000 1.167 37 S CB -0.181 62.935 63.200 -0.140 0.000 1.068 37 S HN 0.412 nan 8.310 nan 0.000 0.470 38 P HA 0.195 nan 4.420 nan 0.000 0.268 38 P C -0.357 176.595 177.300 -0.581 0.000 1.205 38 P CA -0.195 62.089 63.100 -1.361 0.000 0.771 38 P CB 0.308 31.014 31.700 -1.657 0.000 0.858 39 F N 1.048 120.949 119.950 -0.081 0.000 2.496 39 F HA 0.140 4.638 4.527 -0.048 0.000 0.344 39 F C 2.162 177.872 175.800 -0.151 0.000 1.155 39 F CA 0.257 58.243 58.000 -0.023 0.000 1.302 39 F CB -0.609 38.392 39.000 0.002 0.000 1.159 39 F HN 0.419 nan 8.300 nan 0.000 0.595 40 A N 1.751 124.593 122.820 0.036 0.000 1.940 40 A HA -0.264 4.026 4.320 -0.050 0.000 0.221 40 A C 2.111 179.598 177.584 -0.163 0.000 1.190 40 A CA 2.120 54.093 52.037 -0.107 0.000 0.647 40 A CB -0.925 18.030 19.000 -0.076 0.000 0.821 40 A HN 0.832 nan 8.150 nan 0.000 0.457 41 E N -1.079 118.986 120.200 -0.226 0.000 2.338 41 E HA -0.145 4.175 4.350 -0.050 0.000 0.197 41 E C -0.437 175.997 176.600 -0.277 0.000 1.007 41 E CA 0.231 56.464 56.400 -0.278 0.000 0.849 41 E CB -0.484 29.011 29.700 -0.342 0.000 0.774 41 E HN 0.628 nan 8.360 nan 0.000 0.506 42 Y N 1.816 122.051 120.300 -0.109 0.000 2.465 42 Y HA 0.385 4.906 4.550 -0.048 0.000 0.331 42 Y C 1.392 177.236 175.900 -0.094 0.000 1.102 42 Y CA 0.291 58.320 58.100 -0.119 0.000 1.358 42 Y CB 0.881 39.169 38.460 -0.287 0.000 1.213 42 Y HN -0.060 nan 8.280 nan 0.000 0.525 43 G N 3.854 112.736 108.800 0.137 0.000 2.562 43 G HA2 0.249 4.179 3.960 -0.050 0.000 0.275 43 G HA3 0.249 4.179 3.960 -0.050 0.000 0.275 43 G C -1.772 173.199 174.900 0.118 0.000 1.196 43 G CA -1.433 43.718 45.100 0.085 0.000 0.908 43 G HN 0.409 nan 8.290 nan 0.000 0.524 44 P HA -0.155 nan 4.420 nan 0.000 0.216 44 P C 1.954 179.361 177.300 0.179 0.000 1.154 44 P CA 1.234 64.413 63.100 0.132 0.000 0.865 44 P CB 0.130 31.882 31.700 0.087 0.000 0.789 45 R N -0.415 120.180 120.500 0.158 0.000 2.096 45 R HA -0.134 4.176 4.340 -0.050 0.000 0.235 45 R C 2.230 178.668 176.300 0.231 0.000 1.127 45 R CA 1.379 57.587 56.100 0.181 0.000 0.968 45 R CB -0.481 29.902 30.300 0.138 0.000 0.861 45 R HN 0.384 nan 8.270 nan 0.000 0.440 46 E N -0.248 120.090 120.200 0.230 0.000 2.076 46 E HA -0.122 4.198 4.350 -0.050 0.000 0.190 46 E C 2.007 178.818 176.600 0.352 0.000 0.979 46 E CA 0.983 57.545 56.400 0.269 0.000 0.807 46 E CB -0.038 29.820 29.700 0.264 0.000 0.761 46 E HN 0.290 nan 8.360 nan 0.000 0.454 47 C N 1.116 120.586 119.300 0.283 0.000 2.419 47 C HA -0.043 4.387 4.460 -0.050 0.000 0.283 47 C C 2.804 178.129 174.990 0.558 0.000 1.373 47 C CA 0.541 59.782 59.018 0.373 0.000 1.781 47 C CB -1.096 26.825 27.740 0.301 0.000 1.886 47 C HN 0.488 nan 8.230 nan 0.000 0.520 48 A N 1.020 124.108 122.820 0.446 0.000 1.917 48 A HA -0.251 4.039 4.320 -0.050 0.000 0.219 48 A C 2.256 180.046 177.584 0.343 0.000 1.182 48 A CA 1.689 54.017 52.037 0.484 0.000 0.633 48 A CB -0.493 18.831 19.000 0.540 0.000 0.819 48 A HN 0.689 nan 8.150 nan 0.000 0.448 49 R N -1.941 118.737 120.500 0.296 0.000 2.115 49 R HA -0.109 4.201 4.340 -0.050 0.000 0.230 49 R C 2.136 178.429 176.300 -0.011 0.000 1.111 49 R CA 1.110 57.216 56.100 0.010 0.000 0.976 49 R CB -0.260 30.066 30.300 0.043 0.000 0.870 49 R HN 0.774 nan 8.270 nan 0.000 0.445 50 W N 0.501 121.841 121.300 0.067 0.000 2.358 50 W HA -0.239 4.391 4.660 -0.051 0.000 0.303 50 W C 2.066 178.770 176.519 0.307 0.000 1.208 50 W CA 0.776 58.209 57.345 0.146 0.000 1.274 50 W CB -0.538 29.013 29.460 0.151 0.000 1.138 50 W HN 0.346 nan 8.180 nan 0.000 0.515 51 W N 1.192 122.767 121.300 0.458 0.000 2.358 51 W HA -0.189 4.443 4.660 -0.048 0.000 0.303 51 W C 2.118 178.555 176.519 -0.137 0.000 1.208 51 W CA 2.011 59.409 57.345 0.089 0.000 1.274 51 W CB -0.605 28.755 29.460 -0.168 0.000 1.138 51 W HN -0.161 nan 8.180 nan 0.000 0.515 52 A N 1.355 123.724 122.820 -0.751 0.000 1.940 52 A HA -0.124 4.166 4.320 -0.050 0.000 0.219 52 A C 2.171 179.418 177.584 -0.562 0.000 1.176 52 A CA 2.714 54.104 52.037 -1.078 0.000 0.631 52 A CB -1.275 16.773 19.000 -1.586 0.000 0.814 52 A HN 0.382 nan 8.150 nan 0.000 0.446 53 A N -1.277 121.337 122.820 -0.344 0.000 1.898 53 A HA -0.161 4.129 4.320 -0.050 0.000 0.216 53 A C 2.395 179.910 177.584 -0.115 0.000 1.181 53 A CA 1.558 53.492 52.037 -0.171 0.000 0.620 53 A CB -1.371 17.544 19.000 -0.143 0.000 0.819 53 A HN 0.799 nan 8.150 nan 0.000 0.442 54 C N -1.686 117.537 119.300 -0.128 0.000 2.432 54 C HA -0.140 4.290 4.460 -0.050 0.000 0.277 54 C C 2.464 177.256 174.990 -0.330 0.000 1.249 54 C CA 1.337 60.303 59.018 -0.087 0.000 1.725 54 C CB -1.414 26.394 27.740 0.114 0.000 2.028 54 C HN 0.690 nan 8.230 nan 0.000 0.477 55 Y N 1.638 121.399 120.300 -0.898 0.000 2.181 55 Y HA -0.154 4.372 4.550 -0.040 0.000 0.288 55 Y C 2.481 178.129 175.900 -0.420 0.000 1.146 55 Y CA 2.464 60.052 58.100 -0.854 0.000 1.164 55 Y CB -0.673 37.090 38.460 -1.162 0.000 0.982 55 Y HN 0.517 nan 8.280 nan 0.000 0.515 56 E N -0.026 120.000 120.200 -0.290 0.000 2.051 56 E HA -0.247 4.073 4.350 -0.050 0.000 0.192 56 E C 2.286 178.697 176.600 -0.316 0.000 0.991 56 E CA 1.217 57.484 56.400 -0.221 0.000 0.799 56 E CB -0.353 29.333 29.700 -0.024 0.000 0.748 56 E HN 0.549 nan 8.360 nan 0.000 0.449 57 A N 1.051 123.766 122.820 -0.176 0.000 1.902 57 A HA -0.091 4.199 4.320 -0.050 0.000 0.217 57 A C 2.333 179.670 177.584 -0.412 0.000 1.181 57 A CA 1.960 53.837 52.037 -0.267 0.000 0.623 57 A CB -0.635 18.483 19.000 0.198 0.000 0.818 57 A HN 0.422 nan 8.150 nan 0.000 0.443 58 A N -1.364 121.258 122.820 -0.330 0.000 1.975 58 A HA 0.043 4.333 4.320 -0.050 0.000 0.215 58 A C 1.886 179.215 177.584 -0.424 0.000 1.170 58 A CA 1.394 53.232 52.037 -0.333 0.000 0.656 58 A CB -0.079 18.776 19.000 -0.241 0.000 0.821 58 A HN 0.427 nan 8.150 nan 0.000 0.449 59 E N -1.075 118.776 120.200 -0.582 0.000 2.453 59 E HA 0.229 4.549 4.350 -0.050 0.000 0.211 59 E C 1.562 177.880 176.600 -0.470 0.000 0.897 59 E CA 0.223 56.273 56.400 -0.583 0.000 1.063 59 E CB 0.268 29.418 29.700 -0.918 0.000 1.080 59 E HN 0.577 nan 8.360 nan 0.000 0.512 60 L N -0.308 120.634 121.223 -0.468 0.000 2.500 60 L HA 0.312 4.622 4.340 -0.050 0.000 0.219 60 L C 1.074 177.772 176.870 -0.287 0.000 1.057 60 L CA 0.495 55.156 54.840 -0.298 0.000 0.854 60 L CB 0.217 42.157 42.059 -0.199 0.000 1.078 60 L HN 0.100 nan 8.230 nan 0.000 0.480 61 G N -0.725 107.806 108.800 -0.448 0.000 2.712 61 G HA2 -0.168 3.762 3.960 -0.050 0.000 0.683 61 G HA3 -0.168 3.762 3.960 -0.050 0.000 0.683 61 G C -1.366 173.296 174.900 -0.397 0.000 1.320 61 G CA -0.790 43.992 45.100 -0.530 0.000 0.847 61 G HN -0.015 nan 8.290 nan 0.000 0.553 62 W N -0.456 120.813 121.300 -0.052 0.000 2.655 62 W HA 0.585 5.232 4.660 -0.021 0.000 0.358 62 W C -1.836 174.665 176.519 -0.030 0.000 1.100 62 W CA -1.857 55.463 57.345 -0.042 0.000 1.195 62 W CB 0.189 29.625 29.460 -0.039 0.000 1.403 62 W HN 0.518 nan 8.180 nan 0.000 0.589 63 P HA 0.194 nan 4.420 nan 0.000 0.269 63 P C -0.291 177.076 177.300 0.112 0.000 1.209 63 P CA -0.001 63.169 63.100 0.116 0.000 0.776 63 P CB 0.376 32.125 31.700 0.082 0.000 0.876 64 A N 4.611 127.475 122.820 0.073 0.000 2.531 64 A HA 0.311 4.601 4.320 -0.050 0.000 0.236 64 A C -1.716 175.897 177.584 0.048 0.000 1.062 64 A CA -0.669 51.405 52.037 0.061 0.000 0.760 64 A CB -1.088 17.936 19.000 0.040 0.000 0.995 64 A HN 0.454 nan 8.150 nan 0.000 0.501 65 P HA 0.258 nan 4.420 nan 0.000 0.277 65 P C 0.475 177.784 177.300 0.015 0.000 1.240 65 P CA -0.141 62.973 63.100 0.023 0.000 0.798 65 P CB 1.250 32.964 31.700 0.023 0.000 0.979 66 V N -1.054 118.864 119.914 0.007 0.000 3.578 66 V HA 0.284 4.374 4.120 -0.050 0.000 0.290 66 V C 0.654 176.750 176.094 0.002 0.000 1.376 66 V CA 0.094 62.397 62.300 0.005 0.000 1.083 66 V CB -1.015 30.809 31.823 0.002 0.000 0.911 66 V HN 0.636 nan 8.190 nan 0.000 0.433 67 R N -1.448 119.052 120.500 0.001 0.000 2.668 67 R HA 0.565 4.875 4.340 -0.050 0.000 0.272 67 R C -0.997 175.304 176.300 0.002 0.000 1.019 67 R CA -0.613 55.487 56.100 -0.000 0.000 0.894 67 R CB 1.403 31.701 30.300 -0.005 0.000 1.228 67 R HN -0.045 nan 8.270 nan 0.000 0.460 68 D N 0.756 121.158 120.400 0.004 0.000 2.354 68 D HA 0.023 4.633 4.640 -0.050 0.000 0.209 68 D C 0.136 176.438 176.300 0.004 0.000 1.015 68 D CA 1.131 55.135 54.000 0.006 0.000 0.867 68 D CB 0.725 41.531 40.800 0.009 0.000 0.933 68 D HN 0.716 nan 8.370 nan 0.000 0.520 69 T N -2.136 112.418 114.554 0.000 0.000 2.864 69 T HA 0.608 4.928 4.350 -0.050 0.000 0.299 69 T C -0.599 174.098 174.700 -0.006 0.000 1.166 69 T CA -0.954 61.145 62.100 -0.001 0.000 1.007 69 T CB 2.319 71.190 68.868 0.006 0.000 1.219 69 T HN -0.135 nan 8.240 nan 0.000 0.506 70 V N -1.384 118.524 119.914 -0.009 0.000 2.709 70 V HA 0.846 4.936 4.120 -0.050 0.000 0.308 70 V C -3.022 173.070 176.094 -0.003 0.000 1.062 70 V CA -2.796 59.498 62.300 -0.010 0.000 0.901 70 V CB 1.790 33.599 31.823 -0.023 0.000 1.003 70 V HN 0.914 nan 8.190 nan 0.000 0.425 71 P HA 0.387 nan 4.420 nan 0.000 0.276 71 P C -0.461 176.847 177.300 0.014 0.000 1.230 71 P CA 0.017 63.124 63.100 0.011 0.000 0.776 71 P CB 1.663 33.371 31.700 0.014 0.000 0.888 72 V N 0.769 120.689 119.914 0.010 0.000 2.914 72 V HA 0.634 4.724 4.120 -0.050 0.000 0.314 72 V C -0.208 175.890 176.094 0.007 0.000 1.084 72 V CA -1.092 61.213 62.300 0.008 0.000 0.963 72 V CB 2.061 33.879 31.823 -0.008 0.000 1.025 72 V HN 0.671 nan 8.190 nan 0.000 0.432 73 N N 1.866 120.571 118.700 0.007 0.000 2.459 73 N HA 0.683 5.393 4.740 -0.050 0.000 0.288 73 N C -0.252 175.246 175.510 -0.020 0.000 1.186 73 N CA -0.288 52.761 53.050 -0.002 0.000 0.917 73 N CB 2.338 40.826 38.487 0.002 0.000 1.219 73 N HN 1.161 nan 8.380 nan 0.000 0.525 74 A N 0.316 123.119 122.820 -0.029 0.000 2.354 74 A HA 0.437 4.727 4.320 -0.050 0.000 0.269 74 A C -0.164 177.388 177.584 -0.055 0.000 1.109 74 A CA -0.309 51.700 52.037 -0.047 0.000 0.800 74 A CB 0.035 19.008 19.000 -0.045 0.000 1.045 74 A HN 0.651 nan 8.150 nan 0.000 0.489 75 T N 2.445 116.946 114.554 -0.088 0.000 2.770 75 T HA 0.442 4.763 4.350 -0.050 0.000 0.297 75 T C -0.400 174.215 174.700 -0.141 0.000 0.997 75 T CA -0.193 61.839 62.100 -0.114 0.000 0.949 75 T CB 0.566 69.310 68.868 -0.206 0.000 0.941 75 T HN 0.386 nan 8.240 nan 0.000 0.457 76 V N 7.976 127.851 119.914 -0.065 0.000 2.333 76 V HA 0.337 4.428 4.120 -0.050 0.000 0.274 76 V C -1.728 174.376 176.094 0.016 0.000 1.028 76 V CA -1.949 60.322 62.300 -0.048 0.000 0.851 76 V CB 0.799 32.604 31.823 -0.029 0.000 1.000 76 V HN 0.666 nan 8.190 nan 0.000 0.456 77 P HA 0.196 nan 4.420 nan 0.000 0.275 77 P C -0.195 177.165 177.300 0.100 0.000 1.266 77 P CA -0.532 62.653 63.100 0.141 0.000 0.793 77 P CB 1.038 32.784 31.700 0.077 0.000 1.074 78 A N 0.753 123.642 122.820 0.114 0.000 3.052 78 A HA 0.340 4.630 4.320 -0.050 0.000 0.266 78 A C 0.806 178.412 177.584 0.037 0.000 1.855 78 A CA -0.245 51.826 52.037 0.057 0.000 1.473 78 A CB -1.785 17.240 19.000 0.041 0.000 1.038 78 A HN 0.381 nan 8.150 nan 0.000 0.619 79 V N -1.342 118.586 119.914 0.023 0.000 3.267 79 V HA 0.920 5.010 4.120 -0.050 0.000 0.317 79 V C 0.864 176.959 176.094 0.003 0.000 1.131 79 V CA -0.528 61.778 62.300 0.011 0.000 1.031 79 V CB 0.404 32.227 31.823 0.001 0.000 1.159 79 V HN 0.665 nan 8.190 nan 0.000 0.454 80 G N 0.508 109.308 108.800 0.000 0.000 2.559 80 G HA2 0.339 4.269 3.960 -0.050 0.000 0.235 80 G HA3 0.339 4.269 3.960 -0.050 0.000 0.235 80 G C -1.032 173.860 174.900 -0.013 0.000 1.266 80 G CA -0.171 44.927 45.100 -0.003 0.000 0.847 80 G HN 0.774 nan 8.290 nan 0.000 0.583 81 P HA -0.177 nan 4.420 nan 0.000 0.216 81 P C 1.264 178.546 177.300 -0.029 0.000 1.150 81 P CA 1.441 64.522 63.100 -0.031 0.000 0.837 81 P CB 0.287 31.967 31.700 -0.033 0.000 0.786 82 E N 0.213 120.401 120.200 -0.019 0.000 2.051 82 E HA -0.232 4.088 4.350 -0.050 0.000 0.192 82 E C 2.179 178.768 176.600 -0.019 0.000 0.991 82 E CA 1.089 57.478 56.400 -0.017 0.000 0.799 82 E CB -0.185 29.508 29.700 -0.011 0.000 0.748 82 E HN 0.045 nan 8.360 nan 0.000 0.449 83 E N 0.334 120.524 120.200 -0.017 0.000 2.150 83 E HA -0.122 4.198 4.350 -0.050 0.000 0.193 83 E C 1.682 178.266 176.600 -0.026 0.000 0.985 83 E CA 1.303 57.691 56.400 -0.019 0.000 0.814 83 E CB -0.244 29.447 29.700 -0.015 0.000 0.752 83 E HN 0.341 nan 8.360 nan 0.000 0.466 84 A N 0.840 123.643 122.820 -0.028 0.000 1.902 84 A HA -0.059 4.231 4.320 -0.050 0.000 0.217 84 A C 2.456 180.017 177.584 -0.038 0.000 1.181 84 A CA 2.000 54.016 52.037 -0.035 0.000 0.623 84 A CB -1.056 17.921 19.000 -0.039 0.000 0.818 84 A HN 0.397 nan 8.150 nan 0.000 0.443 85 A N -0.152 122.646 122.820 -0.036 0.000 1.902 85 A HA -0.171 4.120 4.320 -0.050 0.000 0.217 85 A C 2.240 179.807 177.584 -0.028 0.000 1.181 85 A CA 1.556 53.573 52.037 -0.034 0.000 0.623 85 A CB -0.462 18.521 19.000 -0.030 0.000 0.818 85 A HN 0.565 nan 8.150 nan 0.000 0.443 86 R N -0.545 119.939 120.500 -0.026 0.000 2.096 86 R HA -0.016 4.294 4.340 -0.050 0.000 0.235 86 R C 1.977 178.259 176.300 -0.030 0.000 1.127 86 R CA 1.491 57.576 56.100 -0.024 0.000 0.968 86 R CB -0.482 29.805 30.300 -0.022 0.000 0.861 86 R HN 0.566 nan 8.270 nan 0.000 0.440 87 I N 0.251 120.799 120.570 -0.036 0.000 2.226 87 I HA -0.264 3.876 4.170 -0.050 0.000 0.245 87 I C 2.226 178.318 176.117 -0.042 0.000 1.100 87 I CA 1.199 62.472 61.300 -0.045 0.000 1.374 87 I CB -0.249 37.719 38.000 -0.054 0.000 1.057 87 I HN -0.014 nan 8.210 nan 0.000 0.413 88 V N 1.044 120.935 119.914 -0.038 0.000 2.307 88 V HA -0.265 3.825 4.120 -0.050 0.000 0.245 88 V C 2.707 178.786 176.094 -0.025 0.000 1.045 88 V CA 1.972 64.252 62.300 -0.033 0.000 1.024 88 V CB -0.997 30.807 31.823 -0.033 0.000 0.651 88 V HN 0.492 nan 8.190 nan 0.000 0.449 89 A N -0.780 122.027 122.820 -0.022 0.000 2.024 89 A HA -0.206 4.084 4.320 -0.050 0.000 0.220 89 A C 2.432 180.008 177.584 -0.014 0.000 1.164 89 A CA 2.134 54.161 52.037 -0.015 0.000 0.643 89 A CB -0.481 18.511 19.000 -0.014 0.000 0.806 89 A HN 0.510 nan 8.150 nan 0.000 0.451 90 S N -0.481 115.206 115.700 -0.021 0.000 2.535 90 S HA -0.010 4.430 4.470 -0.050 0.000 0.214 90 S C 1.977 176.561 174.600 -0.028 0.000 0.980 90 S CA 1.047 59.233 58.200 -0.023 0.000 0.907 90 S CB -0.471 62.712 63.200 -0.029 0.000 0.790 90 S HN 0.798 nan 8.310 nan 0.000 0.510 91 S N 0.512 116.196 115.700 -0.028 0.000 2.406 91 S HA 0.217 4.657 4.470 -0.050 0.000 0.228 91 S C 1.845 176.433 174.600 -0.019 0.000 1.020 91 S CA 1.175 59.356 58.200 -0.031 0.000 0.965 91 S CB -1.007 62.173 63.200 -0.033 0.000 0.798 91 S HN 1.342 nan 8.310 nan 0.000 0.488 92 G N 0.124 108.922 108.800 -0.004 0.000 2.162 92 G HA2 -0.257 3.673 3.960 -0.050 0.000 0.260 92 G HA3 -0.257 3.673 3.960 -0.050 0.000 0.260 92 G C 0.118 175.032 174.900 0.022 0.000 0.976 92 G CA 0.117 45.229 45.100 0.021 0.000 0.655 92 G HN 0.745 nan 8.290 nan 0.000 0.533 93 C N 0.303 119.606 119.300 0.005 0.000 2.391 93 C HA 0.739 5.169 4.460 -0.050 0.000 0.339 93 C C 1.738 176.729 174.990 0.001 0.000 1.205 93 C CA 0.305 59.325 59.018 0.004 0.000 1.937 93 C CB 1.388 29.124 27.740 -0.006 0.000 2.341 93 C HN 0.694 nan 8.230 nan 0.000 0.516 94 T N -2.124 112.432 114.554 0.004 0.000 3.086 94 T HA 0.120 4.440 4.350 -0.050 0.000 0.250 94 T C 0.416 175.116 174.700 -0.000 0.000 1.074 94 T CA 0.264 62.365 62.100 0.002 0.000 0.988 94 T CB -0.162 68.709 68.868 0.004 0.000 0.988 94 T HN 0.641 nan 8.240 nan 0.000 0.530 95 T N 2.090 116.643 114.554 -0.002 0.000 2.841 95 T HA 0.767 5.087 4.350 -0.050 0.000 0.283 95 T C -0.931 173.755 174.700 -0.023 0.000 1.000 95 T CA -0.595 61.499 62.100 -0.010 0.000 0.977 95 T CB 1.694 70.565 68.868 0.005 0.000 0.979 95 T HN 0.457 nan 8.240 nan 0.000 0.446 96 A N 2.644 125.441 122.820 -0.039 0.000 2.449 96 A HA 0.755 5.045 4.320 -0.050 0.000 0.302 96 A C -0.743 176.806 177.584 -0.058 0.000 1.048 96 A CA -0.905 51.106 52.037 -0.043 0.000 0.708 96 A CB 1.461 20.437 19.000 -0.040 0.000 1.274 96 A HN 0.738 nan 8.150 nan 0.000 0.410 97 K N 2.078 122.452 120.400 -0.043 0.000 2.213 97 K HA 0.625 4.915 4.320 -0.050 0.000 0.270 97 K C -1.428 175.171 176.600 -0.003 0.000 1.002 97 K CA -0.348 55.920 56.287 -0.033 0.000 0.868 97 K CB 1.258 33.764 32.500 0.010 0.000 1.093 97 K HN 0.416 nan 8.250 nan 0.000 0.454 98 V N 4.113 124.024 119.914 -0.004 0.000 2.384 98 V HA 0.218 4.308 4.120 -0.050 0.000 0.287 98 V C -0.273 175.840 176.094 0.032 0.000 1.020 98 V CA -0.952 61.354 62.300 0.011 0.000 0.850 98 V CB 1.183 32.996 31.823 -0.017 0.000 0.987 98 V HN 0.751 nan 8.190 nan 0.000 0.436 99 K N 4.468 124.913 120.400 0.074 0.000 2.322 99 K HA 0.517 4.807 4.320 -0.050 0.000 0.283 99 K C -0.511 176.089 176.600 -0.000 0.000 1.042 99 K CA -0.068 56.249 56.287 0.051 0.000 0.958 99 K CB 0.962 33.551 32.500 0.147 0.000 0.984 99 K HN 0.664 nan 8.250 nan 0.000 0.473 100 V N 0.366 120.241 119.914 -0.065 0.000 3.141 100 V HA 0.815 4.905 4.120 -0.050 0.000 0.312 100 V C -0.038 175.976 176.094 -0.133 0.000 1.157 100 V CA -0.688 61.589 62.300 -0.038 0.000 1.041 100 V CB 1.069 32.914 31.823 0.037 0.000 1.071 100 V HN 1.016 nan 8.190 nan 0.000 0.441 101 A N -0.038 122.763 122.820 -0.032 0.000 2.745 101 A HA -0.182 4.108 4.320 -0.050 0.000 0.296 101 A C 0.388 177.904 177.584 -0.114 0.000 1.500 101 A CA 1.548 53.545 52.037 -0.067 0.000 0.766 101 A CB -2.254 16.541 19.000 -0.343 0.000 1.030 101 A HN 1.686 nan 8.150 nan 0.000 0.489 110 D N 1.228 121.663 120.400 0.058 0.000 2.104 110 D HA -0.067 4.543 4.640 -0.050 0.000 0.194 110 D C 2.076 178.410 176.300 0.056 0.000 0.994 110 D CA 1.184 55.228 54.000 0.074 0.000 0.830 110 D CB 0.096 40.981 40.800 0.143 0.000 0.959 110 D HN 0.029 nan 8.370 nan 0.000 0.452 111 V N 1.240 121.200 119.914 0.076 0.000 2.295 111 V HA -0.227 3.863 4.120 -0.050 0.000 0.246 111 V C 2.496 178.577 176.094 -0.021 0.000 1.049 111 V CA 1.804 64.158 62.300 0.091 0.000 1.024 111 V CB -0.869 31.046 31.823 0.152 0.000 0.648 111 V HN 0.201 nan 8.190 nan 0.000 0.447 112 A N -0.183 122.632 122.820 -0.009 0.000 1.972 112 A HA -0.255 4.035 4.320 -0.050 0.000 0.219 112 A C 2.417 179.935 177.584 -0.109 0.000 1.169 112 A CA 2.045 54.054 52.037 -0.048 0.000 0.635 112 A CB -0.559 18.436 19.000 -0.010 0.000 0.810 112 A HN 0.494 nan 8.150 nan 0.000 0.446 113 R N -0.443 120.006 120.500 -0.085 0.000 2.066 113 R HA -0.076 4.234 4.340 -0.050 0.000 0.232 113 R C 1.942 178.143 176.300 -0.165 0.000 1.131 113 R CA 1.694 57.739 56.100 -0.091 0.000 0.955 113 R CB -0.354 29.921 30.300 -0.042 0.000 0.851 113 R HN 0.311 nan 8.270 nan 0.000 0.432 114 V N 1.258 121.037 119.914 -0.224 0.000 2.343 114 V HA -0.236 3.854 4.120 -0.050 0.000 0.247 114 V C 2.319 178.024 176.094 -0.649 0.000 1.051 114 V CA 2.187 64.283 62.300 -0.340 0.000 1.036 114 V CB -0.597 31.061 31.823 -0.274 0.000 0.654 114 V HN 0.484 nan 8.190 nan 0.000 0.451 115 E N 0.424 120.048 120.200 -0.960 0.000 2.058 115 E HA -0.269 4.051 4.350 -0.050 0.000 0.194 115 E C 2.240 178.623 176.600 -0.362 0.000 0.997 115 E CA 1.586 57.408 56.400 -0.963 0.000 0.801 115 E CB -0.263 29.123 29.700 -0.525 0.000 0.746 115 E HN 0.557 nan 8.360 nan 0.000 0.450 116 A N 0.446 123.124 122.820 -0.237 0.000 1.902 116 A HA -0.145 4.145 4.320 -0.050 0.000 0.217 116 A C 2.409 179.927 177.584 -0.109 0.000 1.181 116 A CA 1.527 53.489 52.037 -0.125 0.000 0.623 116 A CB -0.637 18.309 19.000 -0.090 0.000 0.818 116 A HN 0.246 nan 8.150 nan 0.000 0.443 117 V N 0.146 119.979 119.914 -0.134 0.000 2.358 117 V HA -0.217 3.873 4.120 -0.050 0.000 0.246 117 V C 2.682 178.730 176.094 -0.077 0.000 1.047 117 V CA 2.290 64.533 62.300 -0.094 0.000 1.035 117 V CB -0.788 30.979 31.823 -0.093 0.000 0.658 117 V HN 0.683 nan 8.190 nan 0.000 0.452 118 R N 0.952 121.390 120.500 -0.104 0.000 2.096 118 R HA -0.149 4.161 4.340 -0.050 0.000 0.235 118 R C 1.803 178.099 176.300 -0.007 0.000 1.127 118 R CA 1.912 57.993 56.100 -0.031 0.000 0.968 118 R CB -0.940 29.370 30.300 0.017 0.000 0.861 118 R HN 0.505 nan 8.270 nan 0.000 0.440 119 D N 0.116 120.501 120.400 -0.025 0.000 2.117 119 D HA -0.095 4.515 4.640 -0.050 0.000 0.198 119 D C 1.659 177.954 176.300 -0.008 0.000 0.982 119 D CA 1.776 55.774 54.000 -0.004 0.000 0.828 119 D CB -0.287 40.506 40.800 -0.010 0.000 0.967 119 D HN 0.394 nan 8.370 nan 0.000 0.464 120 A N 0.536 123.343 122.820 -0.021 0.000 1.969 120 A HA -0.069 4.221 4.320 -0.050 0.000 0.218 120 A C 2.345 179.922 177.584 -0.012 0.000 1.169 120 A CA 0.767 52.793 52.037 -0.018 0.000 0.635 120 A CB -0.524 18.461 19.000 -0.026 0.000 0.810 120 A HN 0.186 nan 8.150 nan 0.000 0.445 121 L N -1.596 119.620 121.223 -0.011 0.000 2.270 121 L HA 0.261 4.571 4.340 -0.050 0.000 0.210 121 L C 1.374 178.247 176.870 0.004 0.000 1.104 121 L CA 0.503 55.340 54.840 -0.005 0.000 0.804 121 L CB -0.610 41.445 42.059 -0.006 0.000 0.937 121 L HN 0.629 nan 8.230 nan 0.000 0.450 122 G N -0.346 108.459 108.800 0.009 0.000 2.756 122 G HA2 -0.187 3.743 3.960 -0.050 0.000 0.678 122 G HA3 -0.187 3.743 3.960 -0.050 0.000 0.678 122 G C -2.229 172.684 174.900 0.022 0.000 1.349 122 G CA -0.474 44.635 45.100 0.015 0.000 0.847 122 G HN -0.019 nan 8.290 nan 0.000 0.548 123 P HA -0.068 nan 4.420 nan 0.000 0.218 123 P C 1.814 179.128 177.300 0.024 0.000 1.148 123 P CA 1.226 64.343 63.100 0.028 0.000 0.822 123 P CB 0.080 31.794 31.700 0.023 0.000 0.784 124 R N -0.793 119.717 120.500 0.017 0.000 2.297 124 R HA 0.209 4.519 4.340 -0.050 0.000 0.197 124 R C 1.331 177.639 176.300 0.014 0.000 0.943 124 R CA 0.229 56.337 56.100 0.014 0.000 1.038 124 R CB -0.959 29.346 30.300 0.008 0.000 0.957 124 R HN 0.175 nan 8.270 nan 0.000 0.484 125 G N 0.871 109.679 108.800 0.014 0.000 2.606 125 G HA2 0.264 4.194 3.960 -0.050 0.000 0.252 125 G HA3 0.264 4.194 3.960 -0.050 0.000 0.252 125 G C -0.421 174.487 174.900 0.014 0.000 1.206 125 G CA -0.499 44.607 45.100 0.010 0.000 0.861 125 G HN 0.093 nan 8.290 nan 0.000 0.561 126 R N -0.558 119.945 120.500 0.006 0.000 2.445 126 R HA 0.498 4.808 4.340 -0.050 0.000 0.308 126 R C -1.295 174.990 176.300 -0.025 0.000 0.961 126 R CA -0.669 55.433 56.100 0.003 0.000 0.862 126 R CB 2.361 32.669 30.300 0.015 0.000 1.144 126 R HN 0.261 nan 8.270 nan 0.000 0.447 127 V N 4.359 124.253 119.914 -0.033 0.000 2.444 127 V HA 0.431 4.521 4.120 -0.050 0.000 0.294 127 V C -0.122 175.904 176.094 -0.115 0.000 1.022 127 V CA -0.873 61.394 62.300 -0.054 0.000 0.850 127 V CB 1.561 33.379 31.823 -0.008 0.000 0.992 127 V HN 0.780 nan 8.190 nan 0.000 0.426 128 R N 4.995 125.382 120.500 -0.189 0.000 2.832 128 R HA 0.802 5.112 4.340 -0.050 0.000 0.271 128 R C -1.436 174.785 176.300 -0.131 0.000 0.996 128 R CA -0.873 55.041 56.100 -0.310 0.000 0.977 128 R CB 1.992 31.864 30.300 -0.713 0.000 1.168 128 R HN 0.409 nan 8.270 nan 0.000 0.482 129 I N 1.273 121.807 120.570 -0.061 0.000 2.474 129 I HA 0.250 4.390 4.170 -0.050 0.000 0.294 129 I C -0.872 175.247 176.117 0.004 0.000 1.005 129 I CA -0.808 60.494 61.300 0.003 0.000 1.113 129 I CB 1.550 39.587 38.000 0.062 0.000 1.289 129 I HN 0.798 nan 8.210 nan 0.000 0.436 130 D N 4.467 124.851 120.400 -0.028 0.000 2.381 130 D HA 0.450 5.060 4.640 -0.050 0.000 0.235 130 D C 0.406 176.591 176.300 -0.193 0.000 1.068 130 D CA -0.349 53.613 54.000 -0.063 0.000 0.832 130 D CB 1.587 42.375 40.800 -0.020 0.000 1.101 130 D HN 0.240 nan 8.370 nan 0.000 0.515 131 V N 3.433 123.186 119.914 -0.269 0.000 3.523 131 V HA 0.103 4.193 4.120 -0.050 0.000 0.255 131 V C 0.959 176.811 176.094 -0.403 0.000 1.226 131 V CA 0.014 62.010 62.300 -0.508 0.000 1.092 131 V CB -0.850 30.550 31.823 -0.704 0.000 0.817 131 V HN 0.856 nan 8.190 nan 0.000 0.458 132 N N 1.235 119.779 118.700 -0.261 0.000 2.727 132 N HA -0.204 4.506 4.740 -0.050 0.000 0.249 132 N C 0.923 176.319 175.510 -0.190 0.000 1.048 132 N CA 1.303 54.225 53.050 -0.213 0.000 0.714 132 N CB -1.326 37.005 38.487 -0.261 0.000 0.959 132 N HN 0.945 nan 8.380 nan 0.000 0.544 133 G N -1.652 107.045 108.800 -0.171 0.000 2.283 133 G HA2 -0.174 3.756 3.960 -0.050 0.000 0.280 133 G HA3 -0.174 3.756 3.960 -0.050 0.000 0.280 133 G C 0.987 175.815 174.900 -0.120 0.000 1.029 133 G CA 0.913 45.945 45.100 -0.113 0.000 0.840 133 G HN 1.309 nan 8.290 nan 0.000 0.505 134 A N -1.395 121.283 122.820 -0.237 0.000 2.178 134 A HA 0.440 4.730 4.320 -0.050 0.000 0.211 134 A C 0.971 178.551 177.584 -0.007 0.000 1.157 134 A CA 0.571 52.496 52.037 -0.187 0.000 0.780 134 A CB 0.029 18.850 19.000 -0.299 0.000 0.828 134 A HN 0.518 nan 8.150 nan 0.000 0.476 135 W N 1.583 122.877 121.300 -0.010 0.000 2.516 135 W HA 0.387 5.017 4.660 -0.049 0.000 0.343 135 W C -0.300 176.217 176.519 -0.002 0.000 1.094 135 W CA -1.634 55.709 57.345 -0.004 0.000 1.250 135 W CB 0.343 29.803 29.460 0.001 0.000 1.308 135 W HN 0.359 nan 8.180 nan 0.000 0.588 136 D N -0.491 120.050 120.400 0.235 0.000 2.387 136 D HA 0.129 4.739 4.640 -0.050 0.000 0.251 136 D C 0.970 177.334 176.300 0.107 0.000 1.141 136 D CA -0.496 53.577 54.000 0.122 0.000 0.987 136 D CB 1.432 42.274 40.800 0.069 0.000 1.116 136 D HN 0.061 nan 8.370 nan 0.000 0.491 137 V N 1.039 120.994 119.914 0.069 0.000 2.252 137 V HA -0.293 3.797 4.120 -0.050 0.000 0.249 137 V C 1.946 178.049 176.094 0.015 0.000 1.056 137 V CA 2.225 64.556 62.300 0.051 0.000 1.022 137 V CB -0.607 31.237 31.823 0.035 0.000 0.641 137 V HN 0.605 nan 8.190 nan 0.000 0.445 138 D N -0.384 120.012 120.400 -0.007 0.000 2.144 138 D HA -0.128 4.482 4.640 -0.050 0.000 0.199 138 D C 2.251 178.492 176.300 -0.098 0.000 0.984 138 D CA 1.841 55.817 54.000 -0.041 0.000 0.834 138 D CB -0.341 40.438 40.800 -0.035 0.000 0.955 138 D HN 0.429 nan 8.370 nan 0.000 0.465 139 T N 0.884 115.363 114.554 -0.125 0.000 2.821 139 T HA -0.067 4.253 4.350 -0.050 0.000 0.267 139 T C 2.059 176.468 174.700 -0.485 0.000 1.046 139 T CA 1.266 63.188 62.100 -0.297 0.000 1.139 139 T CB -0.168 68.521 68.868 -0.297 0.000 0.871 139 T HN 0.181 nan 8.240 nan 0.000 0.454 140 A N 1.110 123.791 122.820 -0.231 0.000 1.877 140 A HA -0.068 4.222 4.320 -0.050 0.000 0.216 140 A C 2.573 180.081 177.584 -0.126 0.000 1.186 140 A CA 1.463 53.445 52.037 -0.090 0.000 0.620 140 A CB -1.056 18.086 19.000 0.238 0.000 0.822 140 A HN 0.354 nan 8.150 nan 0.000 0.443 141 V N 1.449 121.314 119.914 -0.082 0.000 2.343 141 V HA -0.192 3.898 4.120 -0.050 0.000 0.247 141 V C 1.795 177.826 176.094 -0.105 0.000 1.051 141 V CA 1.881 64.145 62.300 -0.060 0.000 1.036 141 V CB -1.104 30.696 31.823 -0.038 0.000 0.654 141 V HN 0.817 nan 8.190 nan 0.000 0.451 145 R N 1.578 122.064 120.500 -0.022 0.000 2.081 145 R HA 0.060 4.370 4.340 -0.050 0.000 0.235 145 R C 2.075 178.352 176.300 -0.038 0.000 1.131 145 R CA 1.645 57.727 56.100 -0.030 0.000 0.960 145 R CB -0.438 29.835 30.300 -0.044 0.000 0.856 145 R HN 0.330 nan 8.270 nan 0.000 0.436 146 L N -0.296 120.908 121.223 -0.032 0.000 2.093 146 L HA -0.100 4.210 4.340 -0.050 0.000 0.208 146 L C 1.798 178.685 176.870 0.028 0.000 1.085 146 L CA 0.984 55.815 54.840 -0.016 0.000 0.755 146 L CB -0.230 41.830 42.059 0.003 0.000 0.904 146 L HN 0.186 nan 8.230 nan 0.000 0.435 147 L N -0.952 120.335 121.223 0.107 0.000 2.418 147 L HA -0.099 4.211 4.340 -0.050 0.000 0.218 147 L C 1.890 178.853 176.870 0.156 0.000 1.125 147 L CA 0.361 55.361 54.840 0.266 0.000 0.835 147 L CB -0.411 41.814 42.059 0.277 0.000 0.953 147 L HN 0.220 nan 8.230 nan 0.000 0.454 148 D N 1.385 121.799 120.400 0.024 0.000 2.182 148 D HA -0.236 4.374 4.640 -0.050 0.000 0.201 148 D C 2.170 178.406 176.300 -0.107 0.000 0.986 148 D CA 1.012 55.006 54.000 -0.010 0.000 0.847 148 D CB 0.163 40.951 40.800 -0.019 0.000 0.942 148 D HN 0.305 nan 8.370 nan 0.000 0.467 149 R N -0.776 119.538 120.500 -0.309 0.000 2.357 149 R HA -0.030 4.280 4.340 -0.050 0.000 0.202 149 R C 0.465 176.457 176.300 -0.513 0.000 1.047 149 R CA 0.613 56.450 56.100 -0.437 0.000 1.034 149 R CB -0.480 29.489 30.300 -0.552 0.000 0.875 149 R HN 0.191 nan 8.270 nan 0.000 0.473 150 F N 1.423 121.382 119.950 0.016 0.000 2.653 150 F HA 0.294 4.792 4.527 -0.050 0.000 0.304 150 F C -0.239 175.569 175.800 0.013 0.000 1.092 150 F CA -0.841 57.167 58.000 0.014 0.000 1.279 150 F CB 0.226 39.236 39.000 0.015 0.000 1.044 150 F HN -0.063 nan 8.300 nan 0.000 0.564 151 E N 1.651 121.917 120.200 0.110 0.000 3.439 151 E HA -0.182 4.138 4.350 -0.050 0.000 0.149 151 E C -0.810 175.846 176.600 0.092 0.000 1.846 151 E CA 0.374 56.823 56.400 0.081 0.000 0.770 151 E CB -1.248 28.492 29.700 0.068 0.000 1.082 151 E HN 0.376 nan 8.360 nan 0.000 0.357 152 L N 1.778 123.053 121.223 0.087 0.000 2.292 152 L HA 0.209 4.519 4.340 -0.050 0.000 0.284 152 L C 2.071 178.976 176.870 0.057 0.000 1.065 152 L CA -0.248 54.633 54.840 0.069 0.000 0.806 152 L CB 0.994 43.106 42.059 0.089 0.000 1.175 152 L HN 0.419 nan 8.230 nan 0.000 0.431 153 E N 3.399 123.599 120.200 0.001 0.000 2.072 153 E HA -0.146 4.174 4.350 -0.050 0.000 0.191 153 E C -0.746 175.928 176.600 0.123 0.000 0.985 153 E CA 1.260 57.679 56.400 0.031 0.000 0.801 153 E CB 0.352 29.997 29.700 -0.092 0.000 0.750 153 E HN 0.586 nan 8.360 nan 0.000 0.452 154 Y N -4.178 116.136 120.300 0.023 0.000 2.765 154 Y HA 0.436 4.956 4.550 -0.050 0.000 0.350 154 Y C -1.658 174.243 175.900 0.001 0.000 1.196 154 Y CA -1.538 56.555 58.100 -0.010 0.000 1.119 154 Y CB 0.779 39.179 38.460 -0.101 0.000 1.368 154 Y HN -0.298 nan 8.280 nan 0.000 0.463 155 V N 2.206 122.313 119.914 0.321 0.000 2.378 155 V HA 0.371 4.461 4.120 -0.050 0.000 0.288 155 V C -0.338 175.884 176.094 0.212 0.000 1.016 155 V CA -0.692 61.743 62.300 0.224 0.000 0.840 155 V CB 1.337 33.268 31.823 0.180 0.000 0.994 155 V HN 0.786 nan 8.190 nan 0.000 0.431 156 E N 3.640 123.956 120.200 0.194 0.000 2.229 156 E HA 0.270 4.591 4.350 -0.050 0.000 0.283 156 E C 0.017 176.620 176.600 0.004 0.000 1.030 156 E CA -0.548 55.910 56.400 0.096 0.000 0.836 156 E CB 0.593 30.376 29.700 0.138 0.000 1.068 156 E HN 0.646 nan 8.360 nan 0.000 0.401 157 Q N 3.848 123.640 119.800 -0.014 0.000 2.426 157 Q HA -0.170 4.140 4.340 -0.050 0.000 0.359 157 Q C -1.972 174.001 176.000 -0.044 0.000 1.381 157 Q CA 0.629 56.416 55.803 -0.028 0.000 1.060 157 Q CB -0.273 28.440 28.738 -0.042 0.000 1.253 157 Q HN 0.518 nan 8.270 nan 0.000 0.363 158 P HA -0.117 nan 4.420 nan 0.000 0.218 158 P C 0.031 177.380 177.300 0.082 0.000 1.149 158 P CA 1.071 64.212 63.100 0.069 0.000 0.817 158 P CB 0.300 32.129 31.700 0.216 0.000 0.785 159 C N -1.541 117.799 119.300 0.067 0.000 2.771 159 C HA 0.695 5.125 4.460 -0.050 0.000 0.333 159 C C 2.147 177.152 174.990 0.024 0.000 1.267 159 C CA -0.026 59.032 59.018 0.067 0.000 1.721 159 C CB 1.132 28.923 27.740 0.085 0.000 2.222 159 C HN 0.145 nan 8.230 nan 0.000 0.485 160 A N 0.318 123.152 122.820 0.024 0.000 1.970 160 A HA 0.174 4.464 4.320 -0.050 0.000 0.216 160 A C 1.048 178.645 177.584 0.021 0.000 1.170 160 A CA 1.780 53.825 52.037 0.013 0.000 0.645 160 A CB -0.541 18.466 19.000 0.012 0.000 0.816 160 A HN 0.995 nan 8.150 nan 0.000 0.447 161 T N -5.084 109.486 114.554 0.026 0.000 2.942 161 T HA 0.491 4.811 4.350 -0.050 0.000 0.289 161 T C 0.916 175.631 174.700 0.024 0.000 1.044 161 T CA -0.042 62.074 62.100 0.026 0.000 1.023 161 T CB 1.460 70.344 68.868 0.026 0.000 1.123 161 T HN -0.014 nan 8.240 nan 0.000 0.512 162 V N 1.122 121.049 119.914 0.022 0.000 2.343 162 V HA -0.144 3.946 4.120 -0.050 0.000 0.247 162 V C 2.448 178.554 176.094 0.020 0.000 1.051 162 V CA 2.051 64.362 62.300 0.018 0.000 1.036 162 V CB -0.765 31.067 31.823 0.017 0.000 0.654 162 V HN 0.890 nan 8.190 nan 0.000 0.451 163 D N -0.151 120.261 120.400 0.021 0.000 2.149 163 D HA -0.181 4.429 4.640 -0.050 0.000 0.198 163 D C 2.212 178.526 176.300 0.024 0.000 0.990 163 D CA 1.410 55.422 54.000 0.020 0.000 0.839 163 D CB -0.088 40.724 40.800 0.019 0.000 0.948 163 D HN 0.591 nan 8.370 nan 0.000 0.460 164 E N 0.179 120.396 120.200 0.028 0.000 2.072 164 E HA -0.063 4.257 4.350 -0.050 0.000 0.190 164 E C 2.447 179.071 176.600 0.039 0.000 0.982 164 E CA 0.293 56.715 56.400 0.036 0.000 0.803 164 E CB -0.036 29.690 29.700 0.044 0.000 0.755 164 E HN 0.238 nan 8.360 nan 0.000 0.453 165 L N 0.729 121.973 121.223 0.035 0.000 2.042 165 L HA -0.213 4.097 4.340 -0.050 0.000 0.210 165 L C 2.609 179.496 176.870 0.028 0.000 1.076 165 L CA 1.039 55.899 54.840 0.034 0.000 0.749 165 L CB -0.556 41.516 42.059 0.021 0.000 0.893 165 L HN 0.157 nan 8.230 nan 0.000 0.432 166 A N -0.301 122.533 122.820 0.023 0.000 1.902 166 A HA -0.264 4.026 4.320 -0.050 0.000 0.217 166 A C 2.299 179.895 177.584 0.021 0.000 1.181 166 A CA 1.939 53.987 52.037 0.019 0.000 0.623 166 A CB -0.502 18.507 19.000 0.016 0.000 0.818 166 A HN 0.470 nan 8.150 nan 0.000 0.443 167 E N -0.344 119.870 120.200 0.023 0.000 2.072 167 E HA -0.107 4.213 4.350 -0.050 0.000 0.191 167 E C 1.928 178.543 176.600 0.025 0.000 0.985 167 E CA 1.217 57.630 56.400 0.022 0.000 0.801 167 E CB -0.077 29.636 29.700 0.021 0.000 0.750 167 E HN 0.340 nan 8.360 nan 0.000 0.452 168 V N 0.986 120.921 119.914 0.035 0.000 2.295 168 V HA -0.263 3.827 4.120 -0.050 0.000 0.246 168 V C 2.527 178.644 176.094 0.038 0.000 1.049 168 V CA 2.118 64.443 62.300 0.042 0.000 1.024 168 V CB -0.546 31.317 31.823 0.066 0.000 0.648 168 V HN 0.241 nan 8.190 nan 0.000 0.447 169 R N -0.161 120.359 120.500 0.034 0.000 2.127 169 R HA -0.143 4.167 4.340 -0.050 0.000 0.238 169 R C 2.469 178.783 176.300 0.024 0.000 1.134 169 R CA 1.432 57.550 56.100 0.030 0.000 0.975 169 R CB -0.152 30.163 30.300 0.023 0.000 0.865 169 R HN 0.460 nan 8.270 nan 0.000 0.447 170 R N -0.616 119.896 120.500 0.021 0.000 2.148 170 R HA -0.031 4.279 4.340 -0.050 0.000 0.223 170 R C 1.739 178.047 176.300 0.015 0.000 1.088 170 R CA 1.154 57.264 56.100 0.016 0.000 0.985 170 R CB 0.043 30.351 30.300 0.013 0.000 0.880 170 R HN 0.205 nan 8.270 nan 0.000 0.451 171 R N 0.349 120.859 120.500 0.016 0.000 2.362 171 R HA 0.105 4.415 4.340 -0.050 0.000 0.227 171 R C 0.422 176.729 176.300 0.012 0.000 0.905 171 R CA 0.030 56.137 56.100 0.011 0.000 1.067 171 R CB 0.888 31.192 30.300 0.006 0.000 1.078 171 R HN 0.023 nan 8.270 nan 0.000 0.516 172 V N -2.317 117.610 119.914 0.021 0.000 3.103 172 V HA 0.489 4.580 4.120 -0.050 0.000 0.318 172 V C 0.419 176.530 176.094 0.029 0.000 1.114 172 V CA -0.783 61.532 62.300 0.026 0.000 1.020 172 V CB 2.116 33.964 31.823 0.041 0.000 1.085 172 V HN 0.062 nan 8.190 nan 0.000 0.446 173 S N 0.245 115.963 115.700 0.030 0.000 2.651 173 S HA 0.480 4.920 4.470 -0.050 0.000 0.246 173 S C -0.017 174.610 174.600 0.045 0.000 1.039 173 S CA 0.198 58.417 58.200 0.032 0.000 1.013 173 S CB -0.149 63.064 63.200 0.022 0.000 0.861 173 S HN 1.839 nan 8.310 nan 0.000 0.485 174 V N -2.163 117.786 119.914 0.058 0.000 2.680 174 V HA 0.765 4.855 4.120 -0.050 0.000 0.309 174 V C -3.288 172.859 176.094 0.088 0.000 1.052 174 V CA -2.842 59.506 62.300 0.080 0.000 0.908 174 V CB 1.141 33.019 31.823 0.092 0.000 1.001 174 V HN -0.018 nan 8.190 nan 0.000 0.431 175 P HA 0.339 nan 4.420 nan 0.000 0.269 175 P C -0.854 176.497 177.300 0.085 0.000 1.209 175 P CA 0.043 63.198 63.100 0.092 0.000 0.776 175 P CB 0.315 32.090 31.700 0.125 0.000 0.876 176 I N 1.675 122.256 120.570 0.018 0.000 2.433 176 I HA 0.507 4.647 4.170 -0.050 0.000 0.292 176 I C 0.235 176.277 176.117 -0.126 0.000 1.001 176 I CA -1.215 60.081 61.300 -0.006 0.000 1.119 176 I CB 1.059 39.067 38.000 0.013 0.000 1.289 176 I HN 0.302 nan 8.210 nan 0.000 0.438 177 A N 4.921 127.622 122.820 -0.198 0.000 2.317 177 A HA 0.905 5.195 4.320 -0.050 0.000 0.327 177 A C -0.059 177.424 177.584 -0.169 0.000 1.178 177 A CA -0.358 51.471 52.037 -0.348 0.000 0.817 177 A CB 1.218 19.774 19.000 -0.740 0.000 1.189 177 A HN 0.850 nan 8.150 nan 0.000 0.489 191 V N 1.203 121.117 119.914 0.001 0.000 2.515 191 V HA -0.180 3.910 4.120 -0.050 0.000 0.250 191 V C 2.311 178.404 176.094 -0.003 0.000 1.058 191 V CA 2.038 64.336 62.300 -0.002 0.000 1.064 191 V CB -0.568 31.249 31.823 -0.011 0.000 0.675 191 V HN 0.590 nan 8.190 nan 0.000 0.461 192 R N 0.201 120.700 120.500 -0.002 0.000 2.073 192 R HA -0.131 4.179 4.340 -0.050 0.000 0.229 192 R C 1.987 178.289 176.300 0.003 0.000 1.120 192 R CA 1.611 57.711 56.100 -0.000 0.000 0.967 192 R CB -0.244 30.056 30.300 0.000 0.000 0.862 192 R HN 0.483 nan 8.270 nan 0.000 0.436 193 D N 0.218 120.620 120.400 0.005 0.000 2.218 193 D HA -0.118 4.492 4.640 -0.050 0.000 0.204 193 D C 1.211 177.515 176.300 0.007 0.000 0.976 193 D CA 1.258 55.261 54.000 0.006 0.000 0.853 193 D CB 0.125 40.929 40.800 0.007 0.000 0.939 193 D HN 0.372 nan 8.370 nan 0.000 0.481 194 A N 0.408 123.232 122.820 0.007 0.000 2.275 194 A HA -0.003 4.287 4.320 -0.050 0.000 0.212 194 A C 0.469 178.058 177.584 0.008 0.000 1.201 194 A CA 0.060 52.102 52.037 0.008 0.000 0.843 194 A CB 0.151 19.157 19.000 0.009 0.000 0.873 194 A HN -0.043 nan 8.150 nan 0.000 0.492 195 E N -2.116 118.088 120.200 0.006 0.000 2.389 195 E HA -0.264 4.056 4.350 -0.050 0.000 0.243 195 E C 0.730 177.334 176.600 0.007 0.000 1.154 195 E CA 0.773 57.177 56.400 0.007 0.000 0.723 195 E CB -2.057 27.649 29.700 0.009 0.000 1.261 195 E HN 0.810 nan 8.360 nan 0.000 0.390 196 A N -0.886 121.936 122.820 0.003 0.000 2.303 196 A HA 0.579 4.869 4.320 -0.050 0.000 0.217 196 A C 0.844 178.424 177.584 -0.006 0.000 1.205 196 A CA 0.991 53.030 52.037 0.003 0.000 0.875 196 A CB 0.653 19.656 19.000 0.004 0.000 0.910 196 A HN 0.561 nan 8.150 nan 0.000 0.501 197 A N -1.086 121.725 122.820 -0.015 0.000 2.604 197 A HA 0.564 4.854 4.320 -0.050 0.000 0.295 197 A C -0.647 176.915 177.584 -0.037 0.000 1.067 197 A CA -0.232 51.783 52.037 -0.036 0.000 0.683 197 A CB 0.493 19.459 19.000 -0.057 0.000 1.281 197 A HN 0.009 nan 8.150 nan 0.000 0.407 198 D N -0.411 119.955 120.400 -0.057 0.000 2.388 198 D HA 0.240 4.850 4.640 -0.050 0.000 0.208 198 D C -0.069 176.188 176.300 -0.072 0.000 1.035 198 D CA 1.145 55.121 54.000 -0.039 0.000 0.875 198 D CB 1.036 41.827 40.800 -0.015 0.000 0.984 198 D HN 0.250 nan 8.370 nan 0.000 0.508 199 V N 1.359 121.169 119.914 -0.173 0.000 2.841 199 V HA 0.302 4.392 4.120 -0.050 0.000 0.310 199 V C -0.292 175.662 176.094 -0.233 0.000 1.090 199 V CA -0.865 61.287 62.300 -0.247 0.000 0.930 199 V CB 3.022 34.493 31.823 -0.585 0.000 1.014 199 V HN -0.270 nan 8.190 nan 0.000 0.425 200 V N 4.109 123.927 119.914 -0.160 0.000 2.417 200 V HA 0.443 4.533 4.120 -0.050 0.000 0.291 200 V C -0.159 175.861 176.094 -0.124 0.000 1.024 200 V CA -0.596 61.632 62.300 -0.121 0.000 0.861 200 V CB 1.979 33.763 31.823 -0.064 0.000 0.985 200 V HN 0.636 nan 8.190 nan 0.000 0.436 201 V N 6.897 126.740 119.914 -0.118 0.000 2.432 201 V HA 0.396 4.486 4.120 -0.050 0.000 0.275 201 V C -0.018 176.043 176.094 -0.054 0.000 1.043 201 V CA -0.326 61.923 62.300 -0.085 0.000 0.925 201 V CB 1.223 33.006 31.823 -0.067 0.000 0.985 201 V HN 0.594 nan 8.190 nan 0.000 0.466 202 L N 5.737 126.932 121.223 -0.045 0.000 2.307 202 L HA 0.614 4.925 4.340 -0.050 0.000 0.284 202 L C -0.098 176.734 176.870 -0.062 0.000 1.023 202 L CA -0.541 54.266 54.840 -0.055 0.000 0.810 202 L CB 1.462 43.489 42.059 -0.053 0.000 1.231 202 L HN 0.535 nan 8.230 nan 0.000 0.423 203 K N 2.061 122.405 120.400 -0.092 0.000 2.502 203 K HA 0.202 4.492 4.320 -0.050 0.000 0.254 203 K C 0.493 176.981 176.600 -0.187 0.000 0.947 203 K CA -0.486 55.734 56.287 -0.112 0.000 0.834 203 K CB 2.918 35.365 32.500 -0.088 0.000 1.112 203 K HN 0.378 nan 8.250 nan 0.000 0.427 204 V N 3.662 123.469 119.914 -0.179 0.000 2.282 204 V HA -0.333 3.757 4.120 -0.050 0.000 0.249 204 V C 1.875 177.797 176.094 -0.286 0.000 1.057 204 V CA 2.059 64.236 62.300 -0.206 0.000 1.032 204 V CB -0.044 31.662 31.823 -0.195 0.000 0.645 204 V HN 0.812 nan 8.190 nan 0.000 0.447 205 Q N -0.103 119.478 119.800 -0.366 0.000 1.993 205 Q HA -0.102 4.208 4.340 -0.050 0.000 0.202 205 Q C 0.030 175.395 176.000 -1.059 0.000 0.984 205 Q CA 2.381 57.820 55.803 -0.607 0.000 0.837 205 Q CB -1.116 27.253 28.738 -0.615 0.000 0.902 205 Q HN 0.609 nan 8.270 nan 0.000 0.423 206 P HA -0.152 nan 4.420 nan 0.000 0.222 206 P C 0.944 177.873 177.300 -0.617 0.000 1.147 206 P CA 1.214 63.412 63.100 -1.503 0.000 0.790 206 P CB -0.043 30.945 31.700 -1.187 0.000 0.780 207 L N -1.793 119.179 121.223 -0.418 0.000 2.554 207 L HA 0.210 4.520 4.340 -0.050 0.000 0.226 207 L C 1.572 178.344 176.870 -0.164 0.000 1.137 207 L CA 0.869 55.580 54.840 -0.216 0.000 0.863 207 L CB -0.843 41.121 42.059 -0.157 0.000 0.985 207 L HN 0.118 nan 8.230 nan 0.000 0.451 208 G N -0.241 108.416 108.800 -0.239 0.000 2.134 208 G HA2 0.003 3.933 3.960 -0.050 0.000 0.209 208 G HA3 0.003 3.933 3.960 -0.050 0.000 0.209 208 G C 0.461 175.253 174.900 -0.181 0.000 0.993 208 G CA -0.120 44.845 45.100 -0.225 0.000 0.669 208 G HN 0.808 nan 8.290 nan 0.000 0.519 209 G N -2.731 105.977 108.800 -0.152 0.000 2.423 209 G HA2 0.238 4.168 3.960 -0.050 0.000 0.684 209 G HA3 0.238 4.168 3.960 -0.050 0.000 0.684 209 G C 0.624 175.488 174.900 -0.060 0.000 1.309 209 G CA 0.081 45.135 45.100 -0.076 0.000 0.950 209 G HN 1.205 nan 8.290 nan 0.000 0.587 210 V N 0.756 120.655 119.914 -0.024 0.000 2.295 210 V HA -0.157 3.933 4.120 -0.050 0.000 0.246 210 V C 3.025 179.114 176.094 -0.008 0.000 1.049 210 V CA 2.805 65.070 62.300 -0.058 0.000 1.024 210 V CB -0.705 31.068 31.823 -0.084 0.000 0.648 210 V HN 0.715 nan 8.190 nan 0.000 0.447 211 R N 0.274 120.798 120.500 0.040 0.000 2.081 211 R HA -0.110 4.200 4.340 -0.050 0.000 0.235 211 R C 2.448 178.764 176.300 0.028 0.000 1.131 211 R CA 1.488 57.613 56.100 0.042 0.000 0.960 211 R CB -0.631 29.708 30.300 0.064 0.000 0.856 211 R HN 0.533 nan 8.270 nan 0.000 0.436 212 A N 1.330 124.165 122.820 0.024 0.000 1.902 212 A HA -0.081 4.209 4.320 -0.050 0.000 0.217 212 A C 2.378 179.960 177.584 -0.004 0.000 1.181 212 A CA 1.611 53.663 52.037 0.024 0.000 0.623 212 A CB -0.577 18.438 19.000 0.025 0.000 0.818 212 A HN 0.391 nan 8.150 nan 0.000 0.443 213 A N -0.336 122.465 122.820 -0.031 0.000 1.930 213 A HA 0.007 4.297 4.320 -0.050 0.000 0.217 213 A C 2.143 179.709 177.584 -0.029 0.000 1.175 213 A CA 1.384 53.394 52.037 -0.045 0.000 0.627 213 A CB -0.547 18.407 19.000 -0.076 0.000 0.815 213 A HN 0.468 nan 8.150 nan 0.000 0.443 214 L N -1.109 120.102 121.223 -0.020 0.000 2.093 214 L HA -0.169 4.141 4.340 -0.050 0.000 0.208 214 L C 2.864 179.734 176.870 -0.001 0.000 1.085 214 L CA 1.254 56.088 54.840 -0.010 0.000 0.755 214 L CB -0.435 41.622 42.059 -0.003 0.000 0.904 214 L HN 0.357 nan 8.230 nan 0.000 0.435 215 R N -0.395 120.108 120.500 0.006 0.000 2.075 215 R HA -0.164 4.146 4.340 -0.050 0.000 0.232 215 R C 2.206 178.511 176.300 0.007 0.000 1.126 215 R CA 1.151 57.258 56.100 0.012 0.000 0.963 215 R CB -0.460 29.854 30.300 0.022 0.000 0.858 215 R HN 0.191 nan 8.270 nan 0.000 0.435 216 L N 0.888 122.112 121.223 0.002 0.000 2.093 216 L HA -0.055 4.255 4.340 -0.050 0.000 0.208 216 L C 2.233 179.100 176.870 -0.005 0.000 1.085 216 L CA 1.784 56.623 54.840 -0.002 0.000 0.755 216 L CB -0.610 41.442 42.059 -0.011 0.000 0.904 216 L HN 0.100 nan 8.230 nan 0.000 0.435 217 A N -0.763 122.052 122.820 -0.008 0.000 1.940 217 A HA -0.291 3.999 4.320 -0.050 0.000 0.219 217 A C 2.344 179.928 177.584 0.000 0.000 1.176 217 A CA 2.000 54.034 52.037 -0.006 0.000 0.631 217 A CB -0.682 18.314 19.000 -0.007 0.000 0.814 217 A HN 0.652 nan 8.150 nan 0.000 0.446 218 E N -0.340 119.861 120.200 0.002 0.000 2.046 218 E HA -0.173 4.148 4.350 -0.050 0.000 0.190 218 E C 1.890 178.493 176.600 0.005 0.000 0.982 218 E CA 1.078 57.481 56.400 0.005 0.000 0.800 218 E CB -0.136 29.568 29.700 0.007 0.000 0.756 218 E HN 0.724 nan 8.360 nan 0.000 0.449 219 E N 0.008 120.212 120.200 0.006 0.000 2.204 219 E HA -0.181 4.139 4.350 -0.050 0.000 0.195 219 E C 2.363 178.966 176.600 0.005 0.000 0.990 219 E CA 1.120 57.524 56.400 0.007 0.000 0.821 219 E CB -0.253 29.452 29.700 0.009 0.000 0.750 219 E HN 0.547 nan 8.360 nan 0.000 0.477 220 C N -0.466 118.835 119.300 0.002 0.000 2.456 220 C HA 0.269 4.699 4.460 -0.050 0.000 0.279 220 C C 1.928 176.918 174.990 0.000 0.000 1.427 220 C CA 0.057 59.074 59.018 -0.001 0.000 1.778 220 C CB -1.186 26.549 27.740 -0.008 0.000 1.842 220 C HN 0.499 nan 8.230 nan 0.000 0.531 221 G N 0.750 109.552 108.800 0.003 0.000 2.203 221 G HA2 -0.227 3.703 3.960 -0.050 0.000 0.263 221 G HA3 -0.227 3.703 3.960 -0.050 0.000 0.263 221 G C -0.244 174.660 174.900 0.006 0.000 1.012 221 G CA 0.894 45.997 45.100 0.005 0.000 0.749 221 G HN 0.733 nan 8.290 nan 0.000 0.512 222 L N -1.351 119.875 121.223 0.005 0.000 2.359 222 L HA 0.557 4.867 4.340 -0.050 0.000 0.256 222 L C -2.248 174.634 176.870 0.020 0.000 1.026 222 L CA -2.648 52.197 54.840 0.009 0.000 0.828 222 L CB 2.061 44.117 42.059 -0.006 0.000 1.406 222 L HN -0.175 nan 8.230 nan 0.000 0.413 223 P HA 0.168 nan 4.420 nan 0.000 0.269 223 P C -1.210 176.133 177.300 0.071 0.000 1.209 223 P CA -0.245 62.909 63.100 0.089 0.000 0.776 223 P CB 0.784 32.592 31.700 0.179 0.000 0.876 224 V N 0.308 120.276 119.914 0.091 0.000 3.001 224 V HA 0.823 4.913 4.120 -0.050 0.000 0.314 224 V C -0.752 175.408 176.094 0.110 0.000 1.099 224 V CA -1.008 61.320 62.300 0.047 0.000 0.989 224 V CB 2.180 34.012 31.823 0.016 0.000 1.040 224 V HN 0.387 nan 8.190 nan 0.000 0.434 225 V N 2.189 122.127 119.914 0.040 0.000 2.925 225 V HA 0.756 4.846 4.120 -0.050 0.000 0.311 225 V C -0.846 175.268 176.094 0.033 0.000 1.104 225 V CA -0.394 61.958 62.300 0.086 0.000 0.954 225 V CB 2.427 34.291 31.823 0.070 0.000 1.022 225 V HN 0.964 nan 8.190 nan 0.000 0.427 226 V N 4.947 124.885 119.914 0.041 0.000 2.472 226 V HA 0.728 4.819 4.120 -0.050 0.000 0.290 226 V C 0.239 176.345 176.094 0.020 0.000 1.037 226 V CA 0.114 62.418 62.300 0.006 0.000 0.908 226 V CB 1.558 33.370 31.823 -0.019 0.000 0.985 226 V HN 0.995 nan 8.190 nan 0.000 0.454 227 S N 2.606 118.313 115.700 0.012 0.000 2.704 227 S HA 0.816 5.257 4.470 -0.050 0.000 0.296 227 S C -0.225 174.391 174.600 0.025 0.000 1.138 227 S CA -0.071 58.151 58.200 0.037 0.000 0.875 227 S CB 2.100 65.337 63.200 0.062 0.000 1.151 227 S HN 1.057 nan 8.310 nan 0.000 0.500 228 S N 0.595 116.330 115.700 0.058 0.000 2.766 228 S HA 0.815 5.255 4.470 -0.050 0.000 0.307 228 S C -0.051 174.634 174.600 0.141 0.000 1.121 228 S CA -0.251 57.986 58.200 0.063 0.000 0.980 228 S CB 1.376 64.608 63.200 0.052 0.000 1.159 228 S HN 1.266 nan 8.310 nan 0.000 0.546 229 A N 0.346 123.266 122.820 0.168 0.000 2.701 229 A HA 0.597 4.887 4.320 -0.050 0.000 0.297 229 A C 0.457 178.245 177.584 0.340 0.000 1.197 229 A CA -0.492 51.735 52.037 0.316 0.000 0.963 229 A CB -0.953 18.212 19.000 0.275 0.000 1.175 229 A HN 1.610 nan 8.150 nan 0.000 0.531 230 V N 0.006 120.076 119.914 0.259 0.000 5.820 230 V HA -0.254 3.836 4.120 -0.050 0.000 0.300 230 V C 0.385 176.574 176.094 0.157 0.000 0.585 230 V CA 1.595 64.022 62.300 0.212 0.000 0.629 230 V CB -2.558 29.459 31.823 0.323 0.000 0.291 230 V HN 0.804 nan 8.190 nan 0.000 0.887 231 E N 0.571 120.829 120.200 0.097 0.000 2.322 231 E HA 0.615 4.935 4.350 -0.050 0.000 0.257 231 E C 0.998 177.587 176.600 -0.018 0.000 1.155 231 E CA 0.163 56.600 56.400 0.062 0.000 0.936 231 E CB 0.548 30.281 29.700 0.054 0.000 1.130 231 E HN 0.716 nan 8.360 nan 0.000 0.465 232 T N -2.206 112.286 114.554 -0.103 0.000 2.729 232 T HA 0.090 4.410 4.350 -0.050 0.000 0.298 232 T C 1.105 175.730 174.700 -0.125 0.000 1.013 232 T CA -0.427 61.548 62.100 -0.208 0.000 0.957 232 T CB 0.775 69.376 68.868 -0.445 0.000 1.130 232 T HN 0.212 nan 8.240 nan 0.000 0.526 233 S N -0.354 115.268 115.700 -0.131 0.000 2.419 233 S HA -0.084 4.356 4.470 -0.050 0.000 0.235 233 S C 2.077 176.655 174.600 -0.038 0.000 1.019 233 S CA 0.813 58.965 58.200 -0.079 0.000 0.982 233 S CB -0.673 62.478 63.200 -0.081 0.000 0.789 233 S HN 0.536 nan 8.310 nan 0.000 0.490 234 V N 1.363 121.248 119.914 -0.049 0.000 2.307 234 V HA -0.131 3.959 4.120 -0.050 0.000 0.245 234 V C 2.604 178.755 176.094 0.094 0.000 1.045 234 V CA 2.005 64.332 62.300 0.045 0.000 1.024 234 V CB -1.346 30.500 31.823 0.038 0.000 0.651 234 V HN 0.576 nan 8.190 nan 0.000 0.449 235 G N -0.594 108.236 108.800 0.050 0.000 2.421 235 G HA2 -0.137 3.793 3.960 -0.050 0.000 0.217 235 G HA3 -0.137 3.793 3.960 -0.050 0.000 0.217 235 G C 1.565 176.462 174.900 -0.005 0.000 1.143 235 G CA 0.537 45.671 45.100 0.056 0.000 0.784 235 G HN 0.461 nan 8.290 nan 0.000 0.541 236 L N 0.614 121.823 121.223 -0.024 0.000 2.141 236 L HA 0.017 4.327 4.340 -0.050 0.000 0.209 236 L C 3.337 180.146 176.870 -0.102 0.000 1.094 236 L CA 0.724 55.530 54.840 -0.058 0.000 0.763 236 L CB -0.324 41.705 42.059 -0.049 0.000 0.908 236 L HN 0.290 nan 8.230 nan 0.000 0.437 237 A N 0.318 123.100 122.820 -0.064 0.000 1.940 237 A HA -0.188 4.102 4.320 -0.050 0.000 0.219 237 A C 2.531 179.831 177.584 -0.475 0.000 1.176 237 A CA 1.780 53.756 52.037 -0.102 0.000 0.631 237 A CB -0.559 18.526 19.000 0.142 0.000 0.814 237 A HN 0.402 nan 8.150 nan 0.000 0.446 238 A N -0.623 121.913 122.820 -0.473 0.000 1.930 238 A HA 0.195 4.485 4.320 -0.050 0.000 0.217 238 A C 2.364 179.570 177.584 -0.630 0.000 1.175 238 A CA 1.709 53.210 52.037 -0.893 0.000 0.627 238 A CB -1.214 17.619 19.000 -0.279 0.000 0.815 238 A HN 0.686 nan 8.150 nan 0.000 0.443 239 G N -0.581 108.015 108.800 -0.341 0.000 2.408 239 G HA2 -0.081 3.849 3.960 -0.050 0.000 0.217 239 G HA3 -0.081 3.849 3.960 -0.050 0.000 0.217 239 G C 1.467 176.223 174.900 -0.241 0.000 1.150 239 G CA 1.189 46.146 45.100 -0.238 0.000 0.776 239 G HN 0.297 nan 8.290 nan 0.000 0.542 240 V N 1.424 121.188 119.914 -0.251 0.000 2.427 240 V HA -0.079 4.011 4.120 -0.050 0.000 0.248 240 V C 3.281 179.227 176.094 -0.247 0.000 1.051 240 V CA 1.827 64.008 62.300 -0.197 0.000 1.048 240 V CB -0.613 31.122 31.823 -0.147 0.000 0.666 240 V HN 0.461 nan 8.190 nan 0.000 0.456 241 A N -0.102 122.453 122.820 -0.442 0.000 1.933 241 A HA -0.182 4.108 4.320 -0.050 0.000 0.218 241 A C 2.141 179.545 177.584 -0.299 0.000 1.175 241 A CA 2.007 53.786 52.037 -0.430 0.000 0.628 241 A CB -0.490 17.953 19.000 -0.929 0.000 0.814 241 A HN 0.461 nan 8.150 nan 0.000 0.444 242 L N -0.163 120.863 121.223 -0.327 0.000 2.005 242 L HA -0.009 4.301 4.340 -0.050 0.000 0.207 242 L C 2.630 179.426 176.870 -0.123 0.000 1.072 242 L CA 2.345 57.065 54.840 -0.200 0.000 0.744 242 L CB -0.969 40.975 42.059 -0.192 0.000 0.895 242 L HN 0.305 nan 8.230 nan 0.000 0.433 243 A N -0.377 122.373 122.820 -0.117 0.000 1.978 243 A HA -0.101 4.189 4.320 -0.050 0.000 0.220 243 A C 2.355 179.907 177.584 -0.054 0.000 1.170 243 A CA 1.765 53.762 52.037 -0.067 0.000 0.636 243 A CB -1.164 17.802 19.000 -0.057 0.000 0.810 243 A HN 0.614 nan 8.150 nan 0.000 0.448 244 A N -1.105 121.673 122.820 -0.069 0.000 2.167 244 A HA 0.417 4.707 4.320 -0.050 0.000 0.214 244 A C 2.016 179.583 177.584 -0.029 0.000 1.151 244 A CA 1.406 53.417 52.037 -0.043 0.000 0.735 244 A CB -0.421 18.553 19.000 -0.043 0.000 0.802 244 A HN 1.007 nan 8.150 nan 0.000 0.467 245 A N -1.010 121.788 122.820 -0.037 0.000 2.343 245 A HA 0.532 4.822 4.320 -0.050 0.000 0.223 245 A C 0.702 178.277 177.584 -0.015 0.000 1.214 245 A CA -0.298 51.728 52.037 -0.018 0.000 0.900 245 A CB -0.086 18.905 19.000 -0.016 0.000 0.942 245 A HN 0.372 nan 8.150 nan 0.000 0.507 246 L N -0.049 121.162 121.223 -0.020 0.000 2.436 246 L HA 0.174 4.484 4.340 -0.050 0.000 0.265 246 L C -1.228 175.638 176.870 -0.006 0.000 1.168 246 L CA -1.601 53.232 54.840 -0.012 0.000 0.815 246 L CB 0.617 42.669 42.059 -0.011 0.000 1.109 246 L HN 0.058 nan 8.230 nan 0.000 0.462 247 P HA -0.161 nan 4.420 nan 0.000 0.215 247 P C -0.721 176.576 177.300 -0.005 0.000 1.157 247 P CA 1.310 64.408 63.100 -0.003 0.000 0.874 247 P CB 0.202 31.902 31.700 -0.000 0.000 0.790 248 E N -2.410 117.786 120.200 -0.005 0.000 2.423 248 E HA 0.438 4.758 4.350 -0.050 0.000 0.280 248 E C -1.354 175.242 176.600 -0.007 0.000 1.030 248 E CA -0.826 55.567 56.400 -0.011 0.000 0.812 248 E CB 0.634 30.322 29.700 -0.020 0.000 1.313 248 E HN -0.189 nan 8.360 nan 0.000 0.456 249 L N 1.927 123.142 121.223 -0.015 0.000 2.495 249 L HA 0.328 4.638 4.340 -0.050 0.000 0.248 249 L C -1.726 175.116 176.870 -0.046 0.000 1.229 249 L CA -1.477 53.363 54.840 -0.001 0.000 0.942 249 L CB 1.154 43.219 42.059 0.011 0.000 1.242 249 L HN 0.531 nan 8.230 nan 0.000 0.484 250 P HA -0.106 nan 4.420 nan 0.000 0.223 250 P C -0.296 176.737 177.300 -0.444 0.000 1.151 250 P CA 1.080 63.982 63.100 -0.330 0.000 0.787 250 P CB 0.136 31.547 31.700 -0.482 0.000 0.788 251 Y N 0.023 120.360 120.300 0.062 0.000 2.393 251 Y HA 0.558 5.078 4.550 -0.051 0.000 0.341 251 Y C 0.717 176.654 175.900 0.062 0.000 0.988 251 Y CA -1.668 56.487 58.100 0.092 0.000 1.078 251 Y CB 1.056 39.624 38.460 0.181 0.000 1.203 251 Y HN -0.097 nan 8.280 nan 0.000 0.453 252 A N 1.651 124.588 122.820 0.194 0.000 2.498 252 A HA 0.275 4.565 4.320 -0.050 0.000 0.239 252 A C -0.270 177.383 177.584 0.116 0.000 1.068 252 A CA -0.412 51.690 52.037 0.108 0.000 0.766 252 A CB -0.344 18.696 19.000 0.067 0.000 1.003 252 A HN 0.896 nan 8.150 nan 0.000 0.497 253 C N 1.652 120.995 119.300 0.070 0.000 2.527 253 C HA 0.513 4.943 4.460 -0.050 0.000 0.396 253 C C 1.549 176.561 174.990 0.038 0.000 1.289 253 C CA -0.090 58.960 59.018 0.054 0.000 2.047 253 C CB 0.295 28.047 27.740 0.021 0.000 2.568 253 C HN 0.979 nan 8.230 nan 0.000 0.573 254 G N 2.451 111.277 108.800 0.045 0.000 3.401 254 G HA2 0.365 4.295 3.960 -0.050 0.000 0.251 254 G HA3 0.365 4.295 3.960 -0.050 0.000 0.251 254 G C 0.383 175.292 174.900 0.015 0.000 0.960 254 G CA -0.106 45.016 45.100 0.035 0.000 1.900 254 G HN 0.840 nan 8.290 nan 0.000 0.645 255 L N 0.463 121.683 121.223 -0.005 0.000 2.857 255 L HA 0.277 4.587 4.340 -0.050 0.000 0.249 255 L C 1.888 178.738 176.870 -0.034 0.000 1.172 255 L CA -0.170 54.657 54.840 -0.022 0.000 0.980 255 L CB 0.836 42.874 42.059 -0.035 0.000 1.299 255 L HN 0.348 nan 8.230 nan 0.000 0.535 256 A N -0.247 122.551 122.820 -0.038 0.000 2.640 256 A HA 0.143 4.433 4.320 -0.050 0.000 0.282 256 A C 1.620 179.157 177.584 -0.077 0.000 1.357 256 A CA 0.318 52.322 52.037 -0.054 0.000 0.946 256 A CB -0.779 18.190 19.000 -0.051 0.000 1.065 256 A HN 0.351 nan 8.150 nan 0.000 0.541 257 T N -3.256 111.254 114.554 -0.073 0.000 3.129 257 T HA 0.027 4.347 4.350 -0.050 0.000 0.251 257 T C 1.424 176.066 174.700 -0.097 0.000 1.117 257 T CA 0.471 62.508 62.100 -0.105 0.000 1.034 257 T CB -0.316 68.509 68.868 -0.071 0.000 0.968 257 T HN 0.180 nan 8.240 nan 0.000 0.526 258 L N 1.273 122.447 121.223 -0.080 0.000 2.191 258 L HA 0.174 4.485 4.340 -0.050 0.000 0.212 258 L C 2.537 179.349 176.870 -0.096 0.000 1.103 258 L CA 1.361 56.153 54.840 -0.080 0.000 0.769 258 L CB -0.457 41.557 42.059 -0.075 0.000 0.908 258 L HN 0.138 nan 8.230 nan 0.000 0.438 259 R N -1.107 119.328 120.500 -0.108 0.000 2.193 259 R HA -0.084 4.226 4.340 -0.050 0.000 0.229 259 R C 1.979 178.185 176.300 -0.157 0.000 1.110 259 R CA 1.003 57.030 56.100 -0.122 0.000 0.988 259 R CB -0.325 29.906 30.300 -0.115 0.000 0.871 259 R HN 0.379 nan 8.270 nan 0.000 0.458 260 L N 0.446 121.565 121.223 -0.172 0.000 2.395 260 L HA 0.044 4.354 4.340 -0.050 0.000 0.218 260 L C 0.554 177.332 176.870 -0.153 0.000 1.130 260 L CA 0.290 55.012 54.840 -0.198 0.000 0.826 260 L CB -0.006 41.894 42.059 -0.265 0.000 0.941 260 L HN 0.086 nan 8.230 nan 0.000 0.451 261 L N -1.298 119.854 121.223 -0.118 0.000 2.343 261 L HA 0.200 4.510 4.340 -0.050 0.000 0.275 261 L C 1.332 178.140 176.870 -0.103 0.000 1.056 261 L CA -0.690 54.107 54.840 -0.072 0.000 0.804 261 L CB 1.117 43.157 42.059 -0.031 0.000 1.203 261 L HN 0.025 nan 8.230 nan 0.000 0.440 262 H N 1.176 120.237 119.070 -0.015 0.000 2.529 262 H HA 0.259 4.785 4.556 -0.050 0.000 0.277 262 H C 0.243 175.552 175.328 -0.030 0.000 0.999 262 H CA 0.755 56.792 56.048 -0.018 0.000 1.256 262 H CB 0.780 30.539 29.762 -0.005 0.000 1.402 262 H HN 0.679 nan 8.280 nan 0.000 0.566 263 A N -0.142 122.720 122.820 0.069 0.000 2.588 263 A HA 0.466 4.756 4.320 -0.050 0.000 0.290 263 A C -1.423 176.126 177.584 -0.059 0.000 1.136 263 A CA -0.627 51.413 52.037 0.004 0.000 0.681 263 A CB 2.350 21.354 19.000 0.007 0.000 1.282 263 A HN 0.173 nan 8.150 nan 0.000 0.421 264 D N -1.789 118.556 120.400 -0.093 0.000 2.636 264 D HA 0.513 5.123 4.640 -0.050 0.000 0.275 264 D C 0.264 176.456 176.300 -0.180 0.000 1.130 264 D CA 0.553 54.462 54.000 -0.151 0.000 1.031 264 D CB 2.109 42.834 40.800 -0.126 0.000 1.451 264 D HN 0.944 nan 8.370 nan 0.000 0.505 265 V N -1.502 118.268 119.914 -0.240 0.000 3.376 265 V HA 0.443 4.533 4.120 -0.050 0.000 0.313 265 V C -0.187 175.772 176.094 -0.224 0.000 1.393 265 V CA -0.299 61.847 62.300 -0.257 0.000 1.125 265 V CB -0.801 30.801 31.823 -0.368 0.000 1.037 265 V HN 0.421 nan 8.190 nan 0.000 0.440 266 C N 0.197 119.395 119.300 -0.170 0.000 2.634 266 C HA 0.558 4.988 4.460 -0.050 0.000 0.313 266 C C 1.179 176.111 174.990 -0.095 0.000 1.198 266 C CA -0.192 58.745 59.018 -0.135 0.000 1.605 266 C CB 1.755 29.425 27.740 -0.117 0.000 2.196 266 C HN 0.482 nan 8.230 nan 0.000 0.486 267 D N 0.205 120.559 120.400 -0.077 0.000 2.234 267 D HA -0.036 4.574 4.640 -0.050 0.000 0.205 267 D C 0.413 176.684 176.300 -0.048 0.000 0.962 267 D CA 1.392 55.358 54.000 -0.056 0.000 0.855 267 D CB 0.171 40.944 40.800 -0.045 0.000 0.951 267 D HN 0.569 nan 8.370 nan 0.000 0.500 268 D N 0.346 120.717 120.400 -0.048 0.000 2.483 268 D HA 0.131 4.741 4.640 -0.050 0.000 0.281 268 D C -2.483 173.789 176.300 -0.046 0.000 1.174 268 D CA -1.958 52.018 54.000 -0.040 0.000 0.938 268 D CB 0.752 41.535 40.800 -0.028 0.000 1.002 268 D HN 0.063 nan 8.370 nan 0.000 0.501 269 P HA 0.057 nan 4.420 nan 0.000 0.269 269 P C 0.228 177.496 177.300 -0.053 0.000 1.215 269 P CA -0.376 62.687 63.100 -0.061 0.000 0.780 269 P CB 1.313 32.972 31.700 -0.067 0.000 0.898 270 L N 2.780 123.972 121.223 -0.053 0.000 2.395 270 L HA 0.197 4.508 4.340 -0.050 0.000 0.268 270 L C 0.308 177.146 176.870 -0.053 0.000 1.223 270 L CA -0.097 54.715 54.840 -0.047 0.000 1.093 270 L CB -0.717 41.316 42.059 -0.044 0.000 1.349 270 L HN 0.225 nan 8.230 nan 0.000 0.427 271 L N 3.816 125.006 121.223 -0.055 0.000 2.329 271 L HA 0.523 4.833 4.340 -0.050 0.000 0.279 271 L C -2.087 174.746 176.870 -0.060 0.000 1.014 271 L CA -1.995 52.809 54.840 -0.060 0.000 0.814 271 L CB 1.781 43.802 42.059 -0.063 0.000 1.257 271 L HN 0.222 nan 8.230 nan 0.000 0.424 272 P HA 0.201 nan 4.420 nan 0.000 0.271 272 P C -1.220 176.032 177.300 -0.080 0.000 1.218 272 P CA -0.237 62.830 63.100 -0.056 0.000 0.780 272 P CB 1.025 32.698 31.700 -0.044 0.000 0.901 273 V N 3.380 123.239 119.914 -0.093 0.000 2.623 273 V HA 0.233 4.323 4.120 -0.050 0.000 0.304 273 V C -0.045 175.974 176.094 -0.125 0.000 1.054 273 V CA -0.488 61.692 62.300 -0.199 0.000 0.882 273 V CB 0.795 32.456 31.823 -0.271 0.000 1.002 273 V HN 0.762 nan 8.190 nan 0.000 0.424 274 H N 2.794 121.854 119.070 -0.017 0.000 2.862 274 H HA -0.199 4.327 4.556 -0.050 0.000 0.290 274 H C 1.421 176.740 175.328 -0.014 0.000 1.211 274 H CA 0.834 56.873 56.048 -0.014 0.000 1.140 274 H CB -0.874 28.880 29.762 -0.012 0.000 1.341 274 H HN 1.517 nan 8.280 nan 0.000 0.392 275 G N -0.926 107.916 108.800 0.071 0.000 2.153 275 G HA2 -0.223 3.707 3.960 -0.050 0.000 0.252 275 G HA3 -0.223 3.707 3.960 -0.050 0.000 0.252 275 G C 0.319 175.234 174.900 0.026 0.000 0.994 275 G CA 0.730 45.852 45.100 0.036 0.000 0.698 275 G HN 1.218 nan 8.290 nan 0.000 0.521 276 V N -3.222 116.707 119.914 0.024 0.000 3.159 276 V HA 0.901 4.992 4.120 -0.050 0.000 0.308 276 V C -0.077 176.014 176.094 -0.005 0.000 1.190 276 V CA -1.629 60.678 62.300 0.012 0.000 1.037 276 V CB 2.384 34.221 31.823 0.024 0.000 1.060 276 V HN 0.349 nan 8.190 nan 0.000 0.437 277 L N 2.983 124.199 121.223 -0.012 0.000 2.346 277 L HA 0.681 4.991 4.340 -0.050 0.000 0.274 277 L C -2.455 174.406 176.870 -0.015 0.000 1.007 277 L CA -1.891 52.936 54.840 -0.021 0.000 0.818 277 L CB 3.107 45.148 42.059 -0.031 0.000 1.284 277 L HN 0.563 nan 8.230 nan 0.000 0.424 278 P HA 0.114 nan 4.420 nan 0.000 0.282 278 P C -0.777 176.520 177.300 -0.005 0.000 1.249 278 P CA -0.361 62.736 63.100 -0.005 0.000 0.806 278 P CB 1.628 33.327 31.700 -0.002 0.000 0.984 279 V N 4.750 124.665 119.914 0.001 0.000 2.356 279 V HA 0.257 4.347 4.120 -0.050 0.000 0.258 279 V C 0.944 177.059 176.094 0.035 0.000 1.065 279 V CA 0.196 62.499 62.300 0.006 0.000 0.935 279 V CB -1.056 30.770 31.823 0.006 0.000 1.061 279 V HN 0.702 nan 8.190 nan 0.000 0.484 280 R N 3.662 124.193 120.500 0.051 0.000 2.692 280 R HA 0.652 4.962 4.340 -0.050 0.000 0.269 280 R C -0.928 175.448 176.300 0.127 0.000 1.030 280 R CA -1.149 54.997 56.100 0.078 0.000 0.882 280 R CB 1.832 32.160 30.300 0.046 0.000 1.250 280 R HN 0.375 nan 8.270 nan 0.000 0.465 281 R N 0.545 121.132 120.500 0.146 0.000 2.637 281 R HA 0.430 4.740 4.340 -0.050 0.000 0.269 281 R C 0.161 176.529 176.300 0.112 0.000 1.089 281 R CA -0.553 55.655 56.100 0.180 0.000 1.177 281 R CB 1.126 31.494 30.300 0.114 0.000 1.091 281 R HN 0.534 nan 8.270 nan 0.000 0.540 282 V N -2.006 117.977 119.914 0.115 0.000 2.919 282 V HA 0.464 4.554 4.120 -0.050 0.000 0.316 282 V C -0.814 175.312 176.094 0.053 0.000 1.077 282 V CA -1.067 61.268 62.300 0.058 0.000 0.977 282 V CB 2.285 34.126 31.823 0.029 0.000 1.039 282 V HN 0.562 nan 8.190 nan 0.000 0.441 283 D N 2.002 122.408 120.400 0.009 0.000 2.344 283 D HA 0.444 5.054 4.640 -0.050 0.000 0.239 283 D C -0.306 175.932 176.300 -0.103 0.000 1.064 283 D CA -0.143 53.858 54.000 0.002 0.000 0.829 283 D CB 2.146 42.955 40.800 0.015 0.000 1.129 283 D HN 0.493 nan 8.370 nan 0.000 0.506 284 V N 2.194 121.964 119.914 -0.240 0.000 2.585 284 V HA 0.044 4.134 4.120 -0.050 0.000 0.296 284 V C 0.646 176.587 176.094 -0.254 0.000 1.035 284 V CA 0.189 62.229 62.300 -0.433 0.000 1.084 284 V CB 1.027 32.214 31.823 -1.060 0.000 0.953 284 V HN 0.451 nan 8.190 nan 0.000 0.483 285 S N 3.291 118.865 115.700 -0.209 0.000 2.442 285 S HA 0.211 4.651 4.470 -0.050 0.000 0.297 285 S C 0.915 175.441 174.600 -0.123 0.000 1.131 285 S CA -0.460 57.664 58.200 -0.126 0.000 1.092 285 S CB 1.561 64.703 63.200 -0.097 0.000 0.998 285 S HN 0.897 nan 8.310 nan 0.000 0.478 286 E N 3.316 123.471 120.200 -0.076 0.000 2.049 286 E HA -0.253 4.067 4.350 -0.050 0.000 0.198 286 E C 1.509 178.080 176.600 -0.049 0.000 1.007 286 E CA 1.964 58.333 56.400 -0.052 0.000 0.809 286 E CB -0.174 29.518 29.700 -0.013 0.000 0.749 286 E HN 0.613 nan 8.360 nan 0.000 0.450 287 Q N -0.145 119.630 119.800 -0.042 0.000 2.061 287 Q HA -0.111 4.199 4.340 -0.050 0.000 0.204 287 Q C 2.323 178.295 176.000 -0.046 0.000 0.984 287 Q CA 1.901 57.683 55.803 -0.035 0.000 0.846 287 Q CB -0.290 28.431 28.738 -0.029 0.000 0.902 287 Q HN 0.091 nan 8.270 nan 0.000 0.421 288 R N -0.026 120.434 120.500 -0.066 0.000 2.073 288 R HA -0.068 4.242 4.340 -0.050 0.000 0.234 288 R C 2.043 178.291 176.300 -0.088 0.000 1.134 288 R CA 0.877 56.930 56.100 -0.078 0.000 0.952 288 R CB -0.972 29.268 30.300 -0.100 0.000 0.850 288 R HN 0.274 nan 8.270 nan 0.000 0.433 289 L N 0.307 121.462 121.223 -0.114 0.000 2.046 289 L HA -0.039 4.271 4.340 -0.050 0.000 0.208 289 L C 1.965 178.807 176.870 -0.046 0.000 1.077 289 L CA 2.199 56.972 54.840 -0.112 0.000 0.747 289 L CB -0.983 40.978 42.059 -0.163 0.000 0.896 289 L HN 0.212 nan 8.230 nan 0.000 0.432 290 A N -0.720 122.079 122.820 -0.035 0.000 1.940 290 A HA -0.248 4.042 4.320 -0.050 0.000 0.219 290 A C 2.116 179.700 177.584 -0.001 0.000 1.176 290 A CA 1.894 53.926 52.037 -0.008 0.000 0.631 290 A CB -0.676 18.321 19.000 -0.006 0.000 0.814 290 A HN 0.661 nan 8.150 nan 0.000 0.446 291 E N -0.535 119.658 120.200 -0.011 0.000 2.204 291 E HA -0.092 4.228 4.350 -0.050 0.000 0.195 291 E C 1.350 177.955 176.600 0.008 0.000 0.990 291 E CA 1.421 57.817 56.400 -0.005 0.000 0.821 291 E CB -0.157 29.533 29.700 -0.015 0.000 0.750 291 E HN 0.687 nan 8.360 nan 0.000 0.477 292 V N -1.614 118.309 119.914 0.015 0.000 3.176 292 V HA 0.227 4.317 4.120 -0.050 0.000 0.332 292 V C 0.204 176.349 176.094 0.085 0.000 1.414 292 V CA -0.515 61.814 62.300 0.048 0.000 1.133 292 V CB 0.027 31.877 31.823 0.046 0.000 1.088 292 V HN -0.018 nan 8.190 nan 0.000 0.473 293 E N 1.788 122.025 120.200 0.062 0.000 2.343 293 E HA 0.611 4.931 4.350 -0.050 0.000 0.269 293 E C -0.354 176.284 176.600 0.063 0.000 1.047 293 E CA -0.396 56.047 56.400 0.071 0.000 0.874 293 E CB 1.282 31.012 29.700 0.051 0.000 1.033 293 E HN 0.750 nan 8.360 nan 0.000 0.409 294 I N -0.509 120.099 120.570 0.063 0.000 3.042 294 I HA 0.436 4.576 4.170 -0.050 0.000 0.310 294 I C -0.424 175.738 176.117 0.074 0.000 1.117 294 I CA -1.296 60.044 61.300 0.066 0.000 1.003 294 I CB 1.727 39.774 38.000 0.078 0.000 1.228 294 I HN 0.326 nan 8.210 nan 0.000 0.443 295 D N 4.800 125.246 120.400 0.076 0.000 2.472 295 D HA 0.092 4.702 4.640 -0.050 0.000 0.248 295 D C -1.510 174.858 176.300 0.113 0.000 1.174 295 D CA -1.317 52.730 54.000 0.079 0.000 0.883 295 D CB 1.241 42.080 40.800 0.065 0.000 1.149 295 D HN 0.453 nan 8.370 nan 0.000 0.488 296 P HA 0.044 nan 4.420 nan 0.000 0.249 296 P C 0.960 178.358 177.300 0.163 0.000 1.229 296 P CA 0.088 63.285 63.100 0.161 0.000 0.788 296 P CB 0.304 32.083 31.700 0.130 0.000 1.072 297 A N 1.863 124.747 122.820 0.107 0.000 1.881 297 A HA -0.224 4.066 4.320 -0.050 0.000 0.219 297 A C 2.499 180.121 177.584 0.063 0.000 1.215 297 A CA 2.751 54.831 52.037 0.071 0.000 0.648 297 A CB -1.599 17.427 19.000 0.044 0.000 0.832 297 A HN 0.275 nan 8.150 nan 0.000 0.455 298 A N -2.271 120.577 122.820 0.047 0.000 1.902 298 A HA -0.152 4.138 4.320 -0.050 0.000 0.217 298 A C 1.995 179.545 177.584 -0.056 0.000 1.181 298 A CA 1.446 53.461 52.037 -0.038 0.000 0.623 298 A CB -0.896 18.044 19.000 -0.101 0.000 0.818 298 A HN 0.757 nan 8.150 nan 0.000 0.443 299 W N 0.066 121.371 121.300 0.009 0.000 2.402 299 W HA -0.106 4.524 4.660 -0.050 0.000 0.286 299 W C 2.624 179.179 176.519 0.061 0.000 1.221 299 W CA 1.461 58.830 57.345 0.040 0.000 1.257 299 W CB -0.069 29.405 29.460 0.024 0.000 1.120 299 W HN 0.443 nan 8.180 nan 0.000 0.551 300 Q N -0.507 119.434 119.800 0.235 0.000 2.172 300 Q HA -0.112 4.198 4.340 -0.050 0.000 0.200 300 Q C 2.402 178.423 176.000 0.034 0.000 0.964 300 Q CA 1.446 57.319 55.803 0.116 0.000 0.855 300 Q CB -0.488 28.296 28.738 0.078 0.000 0.918 300 Q HN 0.275 nan 8.270 nan 0.000 0.444 301 A N 1.209 124.041 122.820 0.021 0.000 1.898 301 A HA -0.184 4.106 4.320 -0.050 0.000 0.216 301 A C 2.023 179.591 177.584 -0.027 0.000 1.181 301 A CA 1.311 53.335 52.037 -0.021 0.000 0.620 301 A CB -0.400 18.579 19.000 -0.034 0.000 0.819 301 A HN 0.189 nan 8.150 nan 0.000 0.442 302 R N -0.617 119.876 120.500 -0.012 0.000 2.075 302 R HA -0.022 4.288 4.340 -0.050 0.000 0.232 302 R C 2.124 178.491 176.300 0.111 0.000 1.126 302 R CA 1.393 57.501 56.100 0.015 0.000 0.963 302 R CB -0.347 29.896 30.300 -0.096 0.000 0.858 302 R HN 0.558 nan 8.270 nan 0.000 0.435 303 L N 0.265 121.552 121.223 0.107 0.000 2.083 303 L HA -0.096 4.214 4.340 -0.050 0.000 0.209 303 L C 2.317 178.957 176.870 -0.383 0.000 1.083 303 L CA 1.581 56.258 54.840 -0.271 0.000 0.752 303 L CB -0.335 41.530 42.059 -0.323 0.000 0.899 303 L HN 0.272 nan 8.230 nan 0.000 0.433 304 A N -0.177 122.505 122.820 -0.231 0.000 1.933 304 A HA -0.175 4.115 4.320 -0.050 0.000 0.218 304 A C 2.413 179.897 177.584 -0.168 0.000 1.175 304 A CA 1.678 53.579 52.037 -0.226 0.000 0.628 304 A CB -0.871 18.049 19.000 -0.134 0.000 0.814 304 A HN 0.578 nan 8.150 nan 0.000 0.444 305 A N -0.320 122.445 122.820 -0.092 0.000 1.930 305 A HA 0.238 4.528 4.320 -0.050 0.000 0.217 305 A C 2.471 180.052 177.584 -0.004 0.000 1.175 305 A CA 1.852 53.868 52.037 -0.035 0.000 0.627 305 A CB -0.880 18.117 19.000 -0.006 0.000 0.815 305 A HN 0.987 nan 8.150 nan 0.000 0.443 306 A N -0.378 122.444 122.820 0.004 0.000 1.898 306 A HA -0.116 4.174 4.320 -0.050 0.000 0.216 306 A C 2.241 179.849 177.584 0.038 0.000 1.181 306 A CA 1.583 53.681 52.037 0.103 0.000 0.620 306 A CB -0.457 18.686 19.000 0.238 0.000 0.819 306 A HN 0.519 nan 8.150 nan 0.000 0.442 307 R N -0.442 119.890 120.500 -0.279 0.000 2.096 307 R HA -0.081 4.230 4.340 -0.050 0.000 0.235 307 R C 2.284 178.565 176.300 -0.031 0.000 1.127 307 R CA 1.305 57.181 56.100 -0.374 0.000 0.968 307 R CB -0.347 29.450 30.300 -0.839 0.000 0.861 307 R HN 0.454 nan 8.270 nan 0.000 0.440 308 A N 0.576 123.362 122.820 -0.056 0.000 1.902 308 A HA -0.093 4.197 4.320 -0.050 0.000 0.217 308 A C 2.304 179.919 177.584 0.051 0.000 1.181 308 A CA 1.618 53.650 52.037 -0.008 0.000 0.623 308 A CB -0.679 18.305 19.000 -0.026 0.000 0.818 308 A HN 0.510 nan 8.150 nan 0.000 0.443 309 A N -1.274 121.604 122.820 0.097 0.000 1.898 309 A HA -0.158 4.132 4.320 -0.050 0.000 0.216 309 A C 2.118 179.817 177.584 0.191 0.000 1.181 309 A CA 1.286 53.403 52.037 0.133 0.000 0.620 309 A CB -0.871 18.228 19.000 0.166 0.000 0.819 309 A HN 0.860 nan 8.150 nan 0.000 0.442 310 W N 0.984 122.336 121.300 0.088 0.000 2.354 310 W HA -0.160 4.467 4.660 -0.056 0.000 0.315 310 W C 1.638 178.198 176.519 0.069 0.000 1.206 310 W CA 1.839 59.257 57.345 0.121 0.000 1.290 310 W CB -0.218 29.391 29.460 0.247 0.000 1.152 310 W HN 0.510 nan 8.180 nan 0.000 0.489 311 E N 0.233 120.450 120.200 0.028 0.000 2.338 311 E HA -0.160 4.160 4.350 -0.050 0.000 0.197 311 E C 0.868 177.385 176.600 -0.138 0.000 1.007 311 E CA 0.669 57.003 56.400 -0.110 0.000 0.849 311 E CB -0.022 29.682 29.700 0.006 0.000 0.774 311 E HN 0.460 nan 8.360 nan 0.000 0.506 312 Q N 0.000 119.746 119.800 -0.090 0.000 2.315 312 Q HA 0.000 4.310 4.340 -0.050 0.000 0.214 312 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 312 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 312 Q HN 0.000 nan 8.270 nan 0.000 0.481