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 2ef0_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLPKDLLDFS GYGPKELQAL LDLAEQLKRE RYRGEDLKGK VLALLFEKPS DATA SEQUENCE LRTRTTLEVA MVHLGGHAVY LDQKQVGIGE REPVRDVAKN LERFVEGIAA DATA SEQUENCE RVFRHETVEA LARHAKVPVV NALSDRAHPL QALADLLTLK EVFGGLAGLE DATA SEQUENCE VAWVGDGNNV LNSLLEVAPL AGLKVRVATP KGYEPDPGLL KRANAFFTHD DATA SEQUENCE PKEAALGAHA LYTDVWTXXX XXXXXEKRLR DFQGFQVNGE LLKLLRPEGV DATA SEQUENCE FLHCLPAHYG EETTEEAVHG PRSRVFDQAE NRLHTAKAVL LTLLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.518 174.700 -0.303 0.000 1.109 7 T CA 0.000 61.805 62.100 -0.492 0.000 1.349 7 T CB 0.000 68.477 68.868 -0.652 0.000 0.612 8 L N 0.034 121.067 121.223 -0.317 0.000 2.817 8 L HA 0.502 4.844 4.340 0.003 0.000 0.248 8 L C -2.077 174.728 176.870 -0.108 0.000 1.133 8 L CA -0.751 53.995 54.840 -0.156 0.000 0.935 8 L CB -1.511 40.483 42.059 -0.109 0.000 1.266 8 L HN 0.369 nan 8.230 nan 0.000 0.535 9 P HA 0.115 nan 4.420 nan 0.000 0.270 9 P C 0.648 177.952 177.300 0.005 0.000 1.223 9 P CA -0.132 62.952 63.100 -0.027 0.000 0.785 9 P CB 0.889 32.608 31.700 0.033 0.000 0.923 10 K N 0.907 121.314 120.400 0.010 0.000 2.097 10 K HA -0.066 4.256 4.320 0.003 0.000 0.205 10 K C 0.075 176.694 176.600 0.033 0.000 1.050 10 K CA 1.233 57.530 56.287 0.016 0.000 0.938 10 K CB 0.118 32.622 32.500 0.007 0.000 0.718 10 K HN 0.470 nan 8.250 nan 0.000 0.442 11 D N -0.013 120.410 120.400 0.038 0.000 2.449 11 D HA 0.209 4.850 4.640 0.003 0.000 0.250 11 D C -0.931 175.410 176.300 0.068 0.000 1.050 11 D CA -0.566 53.457 54.000 0.038 0.000 1.024 11 D CB 1.659 42.465 40.800 0.010 0.000 1.218 11 D HN -0.017 nan 8.370 nan 0.000 0.566 12 L N 1.256 122.493 121.223 0.024 0.000 2.481 12 L HA 0.230 4.571 4.340 0.003 0.000 0.255 12 L C -0.180 176.630 176.870 -0.100 0.000 1.192 12 L CA -0.067 54.751 54.840 -0.036 0.000 0.924 12 L CB 0.335 42.367 42.059 -0.045 0.000 1.179 12 L HN 0.370 nan 8.230 nan 0.000 0.491 13 L N 1.188 122.363 121.223 -0.081 0.000 2.408 13 L HA 0.374 4.716 4.340 0.003 0.000 0.215 13 L C 0.026 176.864 176.870 -0.054 0.000 1.081 13 L CA 0.192 55.013 54.840 -0.032 0.000 0.840 13 L CB -0.114 41.953 42.059 0.013 0.000 1.002 13 L HN 0.645 nan 8.230 nan 0.000 0.468 14 D N -2.659 117.608 120.400 -0.221 0.000 3.182 14 D HA 0.110 4.751 4.640 0.003 0.000 0.352 14 D C -0.464 175.472 176.300 -0.606 0.000 1.421 14 D CA -0.605 53.160 54.000 -0.391 0.000 0.912 14 D CB 0.000 40.715 40.800 -0.141 0.000 1.461 14 D HN -0.206 nan 8.370 nan 0.000 0.548 15 F N 0.501 120.409 119.950 -0.070 0.000 2.750 15 F HA 0.378 4.907 4.527 0.003 0.000 0.297 15 F C 1.957 177.814 175.800 0.096 0.000 1.138 15 F CA -0.419 57.528 58.000 -0.089 0.000 1.346 15 F CB 0.228 39.134 39.000 -0.158 0.000 0.965 15 F HN 0.139 nan 8.300 nan 0.000 0.514 16 S N 0.628 116.437 115.700 0.182 0.000 2.368 16 S HA -0.225 4.246 4.470 0.003 0.000 0.226 16 S C 2.215 176.925 174.600 0.184 0.000 1.044 16 S CA 1.842 60.133 58.200 0.152 0.000 1.062 16 S CB -0.653 62.604 63.200 0.096 0.000 0.931 16 S HN 0.550 nan 8.310 nan 0.000 0.440 17 G N -0.558 108.384 108.800 0.236 0.000 3.448 17 G HA2 0.341 4.303 3.960 0.003 0.000 0.261 17 G HA3 0.341 4.303 3.960 0.003 0.000 0.261 17 G C -0.376 174.605 174.900 0.135 0.000 1.173 17 G CA -0.307 44.883 45.100 0.150 0.000 0.835 17 G HN 0.387 nan 8.290 nan 0.000 0.534 18 Y N -0.010 120.354 120.300 0.107 0.000 2.360 18 Y HA 0.546 5.098 4.550 0.003 0.000 0.337 18 Y C 1.022 176.961 175.900 0.067 0.000 1.039 18 Y CA -0.571 57.596 58.100 0.111 0.000 1.109 18 Y CB 2.124 40.709 38.460 0.209 0.000 1.201 18 Y HN 0.129 nan 8.280 nan 0.000 0.458 19 G N 2.396 111.282 108.800 0.142 0.000 2.705 19 G HA2 0.365 4.327 3.960 0.003 0.000 0.299 19 G HA3 0.365 4.327 3.960 0.003 0.000 0.299 19 G C -2.245 172.707 174.900 0.087 0.000 1.315 19 G CA -1.662 43.489 45.100 0.085 0.000 1.045 19 G HN 0.369 nan 8.290 nan 0.000 0.517 20 P HA 0.015 nan 4.420 nan 0.000 0.217 20 P C 1.661 178.981 177.300 0.033 0.000 1.151 20 P CA 1.198 64.315 63.100 0.028 0.000 0.828 20 P CB 0.252 31.959 31.700 0.012 0.000 0.788 21 K N -0.257 120.160 120.400 0.029 0.000 2.057 21 K HA -0.156 4.166 4.320 0.003 0.000 0.207 21 K C 1.945 178.568 176.600 0.039 0.000 1.049 21 K CA 1.417 57.718 56.287 0.023 0.000 0.931 21 K CB -0.329 32.176 32.500 0.009 0.000 0.714 21 K HN 0.118 nan 8.250 nan 0.000 0.440 22 E N 0.951 121.182 120.200 0.051 0.000 2.106 22 E HA -0.156 4.196 4.350 0.003 0.000 0.192 22 E C 1.768 178.499 176.600 0.218 0.000 0.984 22 E CA 0.568 57.013 56.400 0.074 0.000 0.806 22 E CB -0.150 29.513 29.700 -0.062 0.000 0.750 22 E HN 0.096 nan 8.360 nan 0.000 0.458 23 L N 0.607 121.970 121.223 0.234 0.000 2.056 23 L HA -0.163 4.179 4.340 0.003 0.000 0.207 23 L C 2.155 179.068 176.870 0.071 0.000 1.078 23 L CA 1.781 56.712 54.840 0.152 0.000 0.749 23 L CB -0.530 41.523 42.059 -0.011 0.000 0.901 23 L HN 0.018 nan 8.230 nan 0.000 0.433 24 Q N -0.147 119.681 119.800 0.047 0.000 2.124 24 Q HA -0.111 4.231 4.340 0.003 0.000 0.202 24 Q C 2.184 178.205 176.000 0.036 0.000 0.977 24 Q CA 1.993 57.812 55.803 0.026 0.000 0.850 24 Q CB -0.468 28.280 28.738 0.016 0.000 0.901 24 Q HN 0.644 nan 8.270 nan 0.000 0.429 25 A N -0.257 122.594 122.820 0.052 0.000 1.902 25 A HA -0.155 4.167 4.320 0.003 0.000 0.217 25 A C 1.929 179.548 177.584 0.058 0.000 1.181 25 A CA 1.404 53.469 52.037 0.046 0.000 0.623 25 A CB -0.737 18.290 19.000 0.045 0.000 0.818 25 A HN 0.424 nan 8.150 nan 0.000 0.443 26 L N -0.265 121.016 121.223 0.097 0.000 2.056 26 L HA -0.068 4.274 4.340 0.003 0.000 0.207 26 L C 2.392 179.304 176.870 0.070 0.000 1.078 26 L CA 1.512 56.416 54.840 0.107 0.000 0.749 26 L CB -0.662 41.502 42.059 0.175 0.000 0.901 26 L HN 0.412 nan 8.230 nan 0.000 0.433 27 L N -1.156 120.097 121.223 0.051 0.000 2.093 27 L HA -0.188 4.154 4.340 0.003 0.000 0.208 27 L C 2.172 179.054 176.870 0.021 0.000 1.085 27 L CA 1.021 55.879 54.840 0.030 0.000 0.755 27 L CB -0.698 41.368 42.059 0.010 0.000 0.904 27 L HN 0.244 nan 8.230 nan 0.000 0.435 28 D N 0.112 120.522 120.400 0.017 0.000 2.117 28 D HA -0.173 4.468 4.640 0.003 0.000 0.197 28 D C 2.072 178.372 176.300 -0.001 0.000 0.987 28 D CA 1.046 55.049 54.000 0.005 0.000 0.829 28 D CB -0.095 40.707 40.800 0.004 0.000 0.961 28 D HN 0.124 nan 8.370 nan 0.000 0.460 29 L N 1.031 122.258 121.223 0.007 0.000 2.046 29 L HA -0.056 4.286 4.340 0.003 0.000 0.208 29 L C 2.121 178.990 176.870 -0.000 0.000 1.077 29 L CA 1.750 56.586 54.840 -0.007 0.000 0.747 29 L CB -0.857 41.203 42.059 0.002 0.000 0.896 29 L HN -0.036 nan 8.230 nan 0.000 0.432 30 A N -0.793 122.044 122.820 0.029 0.000 1.902 30 A HA -0.281 4.041 4.320 0.003 0.000 0.217 30 A C 2.341 179.933 177.584 0.013 0.000 1.181 30 A CA 1.850 53.920 52.037 0.055 0.000 0.623 30 A CB -0.773 18.275 19.000 0.080 0.000 0.818 30 A HN 0.634 nan 8.150 nan 0.000 0.443 31 E N -0.662 119.533 120.200 -0.009 0.000 2.077 31 E HA -0.278 4.074 4.350 0.003 0.000 0.193 31 E C 2.216 178.781 176.600 -0.058 0.000 0.989 31 E CA 1.409 57.784 56.400 -0.042 0.000 0.800 31 E CB -0.176 29.509 29.700 -0.026 0.000 0.746 31 E HN 0.770 nan 8.360 nan 0.000 0.452 32 Q N 0.205 119.981 119.800 -0.041 0.000 2.079 32 Q HA -0.149 4.193 4.340 0.003 0.000 0.200 32 Q C 2.396 178.371 176.000 -0.042 0.000 0.974 32 Q CA 1.152 56.929 55.803 -0.043 0.000 0.840 32 Q CB -0.001 28.709 28.738 -0.047 0.000 0.898 32 Q HN 0.364 nan 8.270 nan 0.000 0.430 33 L N 0.592 121.792 121.223 -0.038 0.000 2.083 33 L HA -0.208 4.133 4.340 0.003 0.000 0.209 33 L C 2.651 179.528 176.870 0.012 0.000 1.083 33 L CA 1.435 56.286 54.840 0.018 0.000 0.752 33 L CB -0.434 41.666 42.059 0.068 0.000 0.899 33 L HN 0.209 nan 8.230 nan 0.000 0.433 34 K N 0.472 120.776 120.400 -0.161 0.000 2.025 34 K HA -0.220 4.102 4.320 0.003 0.000 0.207 34 K C 2.375 178.852 176.600 -0.205 0.000 1.049 34 K CA 1.273 57.285 56.287 -0.459 0.000 0.933 34 K CB -0.055 32.005 32.500 -0.733 0.000 0.714 34 K HN 0.086 nan 8.250 nan 0.000 0.438 35 R N 0.872 121.299 120.500 -0.121 0.000 2.096 35 R HA -0.132 4.210 4.340 0.003 0.000 0.235 35 R C 1.333 177.620 176.300 -0.022 0.000 1.127 35 R CA 1.847 57.910 56.100 -0.063 0.000 0.968 35 R CB 0.020 30.294 30.300 -0.044 0.000 0.861 35 R HN 0.318 nan 8.270 nan 0.000 0.440 36 E N 0.061 120.267 120.200 0.010 0.000 2.481 36 E HA 0.003 4.355 4.350 0.003 0.000 0.195 36 E C -0.189 176.450 176.600 0.065 0.000 1.047 36 E CA -0.109 56.327 56.400 0.060 0.000 0.867 36 E CB 0.232 30.011 29.700 0.131 0.000 0.858 36 E HN 0.221 nan 8.360 nan 0.000 0.513 37 R N 0.363 120.889 120.500 0.044 0.000 3.405 37 R HA -0.237 4.104 4.340 0.003 0.000 0.258 37 R C -0.507 175.812 176.300 0.031 0.000 1.030 37 R CA 0.165 56.286 56.100 0.036 0.000 0.691 37 R CB -2.400 27.899 30.300 -0.003 0.000 1.093 37 R HN 0.263 nan 8.270 nan 0.000 0.448 38 Y N 1.348 121.636 120.300 -0.020 0.000 2.895 38 Y HA -0.103 4.448 4.550 0.002 0.000 0.334 38 Y C 0.453 176.317 175.900 -0.060 0.000 1.261 38 Y CA 0.795 58.883 58.100 -0.020 0.000 1.560 38 Y CB 0.398 38.870 38.460 0.020 0.000 1.253 38 Y HN 0.034 nan 8.280 nan 0.000 0.582 39 R N 4.097 124.104 120.500 -0.822 0.000 2.533 39 R HA 0.655 4.997 4.340 0.003 0.000 0.288 39 R C -0.383 175.373 176.300 -0.907 0.000 1.039 39 R CA -0.456 55.276 56.100 -0.613 0.000 0.909 39 R CB 1.524 31.598 30.300 -0.376 0.000 1.195 39 R HN 0.918 nan 8.270 nan 0.000 0.438 40 G N 0.336 108.810 108.800 -0.543 0.000 2.682 40 G HA2 0.369 4.330 3.960 0.003 0.000 0.303 40 G HA3 0.369 4.330 3.960 0.003 0.000 0.303 40 G C -0.838 174.036 174.900 -0.042 0.000 1.341 40 G CA -0.509 44.407 45.100 -0.305 0.000 0.784 40 G HN 0.374 nan 8.290 nan 0.000 0.497 41 E N -0.462 119.759 120.200 0.035 0.000 2.789 41 E HA 0.145 4.497 4.350 0.003 0.000 0.208 41 E C 0.097 176.744 176.600 0.078 0.000 0.988 41 E CA -0.064 56.363 56.400 0.045 0.000 1.092 41 E CB 0.914 30.629 29.700 0.026 0.000 1.066 41 E HN 0.469 nan 8.360 nan 0.000 0.465 42 D N 0.932 121.407 120.400 0.126 0.000 2.158 42 D HA -0.158 4.484 4.640 0.003 0.000 0.197 42 D C 1.163 177.513 176.300 0.082 0.000 0.995 42 D CA 1.090 55.158 54.000 0.113 0.000 0.846 42 D CB 0.188 41.071 40.800 0.139 0.000 0.941 42 D HN 0.206 nan 8.370 nan 0.000 0.456 43 L N 0.070 121.342 121.223 0.081 0.000 2.872 43 L HA 0.170 4.512 4.340 0.003 0.000 0.245 43 L C 0.576 177.484 176.870 0.064 0.000 1.211 43 L CA -0.428 54.453 54.840 0.068 0.000 1.013 43 L CB -0.060 42.040 42.059 0.067 0.000 1.326 43 L HN -0.058 nan 8.230 nan 0.000 0.525 44 K N 0.977 121.413 120.400 0.059 0.000 2.489 44 K HA 0.129 4.451 4.320 0.003 0.000 0.278 44 K C 1.269 177.915 176.600 0.077 0.000 1.000 44 K CA 1.095 57.421 56.287 0.065 0.000 1.012 44 K CB 0.425 32.957 32.500 0.053 0.000 0.903 44 K HN 0.263 nan 8.250 nan 0.000 0.485 45 G N 2.815 111.677 108.800 0.104 0.000 2.184 45 G HA2 -0.295 3.667 3.960 0.003 0.000 0.264 45 G HA3 -0.295 3.667 3.960 0.003 0.000 0.264 45 G C -0.385 174.567 174.900 0.088 0.000 0.975 45 G CA 0.606 45.759 45.100 0.089 0.000 0.642 45 G HN 0.591 nan 8.290 nan 0.000 0.536 46 K N -0.234 120.228 120.400 0.103 0.000 2.164 46 K HA 0.699 5.021 4.320 0.003 0.000 0.258 46 K C -0.480 176.191 176.600 0.118 0.000 0.951 46 K CA -0.824 55.518 56.287 0.091 0.000 0.844 46 K CB 2.892 35.435 32.500 0.072 0.000 1.099 46 K HN 0.039 nan 8.250 nan 0.000 0.435 47 V N 3.137 123.110 119.914 0.099 0.000 2.656 47 V HA 0.346 4.468 4.120 0.003 0.000 0.307 47 V C -1.093 175.050 176.094 0.081 0.000 1.051 47 V CA -1.025 61.339 62.300 0.105 0.000 0.893 47 V CB 1.786 33.663 31.823 0.090 0.000 0.999 47 V HN 0.550 nan 8.190 nan 0.000 0.426 48 L N 4.404 125.673 121.223 0.076 0.000 2.287 48 L HA 0.865 5.207 4.340 0.003 0.000 0.287 48 L C 0.338 177.231 176.870 0.038 0.000 1.022 48 L CA -0.082 54.792 54.840 0.058 0.000 0.814 48 L CB 1.131 43.225 42.059 0.058 0.000 1.217 48 L HN 0.782 nan 8.230 nan 0.000 0.420 49 A N 6.313 129.148 122.820 0.026 0.000 2.366 49 A HA 0.555 4.876 4.320 0.003 0.000 0.272 49 A C -0.541 177.025 177.584 -0.030 0.000 1.135 49 A CA -0.415 51.614 52.037 -0.014 0.000 0.804 49 A CB -0.034 18.956 19.000 -0.015 0.000 1.064 49 A HN 0.759 nan 8.150 nan 0.000 0.499 50 L N 3.538 124.691 121.223 -0.116 0.000 2.272 50 L HA 0.265 4.607 4.340 0.003 0.000 0.284 50 L C -0.526 176.168 176.870 -0.292 0.000 1.045 50 L CA -0.510 54.204 54.840 -0.210 0.000 0.842 50 L CB 0.787 42.572 42.059 -0.456 0.000 1.224 50 L HN 0.600 nan 8.230 nan 0.000 0.430 51 L N 4.811 126.032 121.223 -0.004 0.000 2.352 51 L HA 0.434 4.776 4.340 0.003 0.000 0.272 51 L C -0.810 176.204 176.870 0.240 0.000 1.109 51 L CA 0.132 54.971 54.840 -0.002 0.000 0.952 51 L CB -0.180 41.875 42.059 -0.006 0.000 1.314 51 L HN 0.147 nan 8.230 nan 0.000 0.427 52 F N 2.581 122.390 119.950 -0.234 0.000 2.404 52 F HA 0.369 4.898 4.527 0.003 0.000 0.354 52 F C 1.457 177.134 175.800 -0.205 0.000 1.122 52 F CA -0.779 57.111 58.000 -0.183 0.000 1.080 52 F CB 1.132 40.087 39.000 -0.076 0.000 1.131 52 F HN 0.506 nan 8.300 nan 0.000 0.471 53 E N 1.601 121.724 120.200 -0.128 0.000 2.371 53 E HA -0.054 4.298 4.350 0.003 0.000 0.194 53 E C 0.385 176.824 176.600 -0.268 0.000 1.012 53 E CA 0.582 56.841 56.400 -0.235 0.000 0.860 53 E CB 0.555 29.980 29.700 -0.459 0.000 0.811 53 E HN 0.368 nan 8.360 nan 0.000 0.502 54 K N 1.451 121.693 120.400 -0.263 0.000 2.535 54 K HA 0.233 4.554 4.320 0.003 0.000 0.250 54 K C -2.795 173.839 176.600 0.056 0.000 0.948 54 K CA -2.345 53.876 56.287 -0.110 0.000 0.796 54 K CB 1.934 34.285 32.500 -0.248 0.000 1.216 54 K HN -0.247 nan 8.250 nan 0.000 0.432 55 P HA -0.023 nan 4.420 nan 0.000 0.267 55 P C -0.920 176.498 177.300 0.196 0.000 1.200 55 P CA -0.117 63.154 63.100 0.284 0.000 0.772 55 P CB 1.078 32.904 31.700 0.210 0.000 0.855 56 S N 2.071 117.944 115.700 0.289 0.000 2.423 56 S HA 0.215 4.687 4.470 0.003 0.000 0.213 56 S C 0.893 175.611 174.600 0.197 0.000 1.131 56 S CA -0.573 57.719 58.200 0.154 0.000 1.155 56 S CB -0.367 62.824 63.200 -0.016 0.000 1.202 56 S HN 0.096 nan 8.310 nan 0.000 0.441 57 L N 4.191 125.476 121.223 0.103 0.000 2.043 57 L HA -0.010 4.332 4.340 0.003 0.000 0.212 57 L C 2.646 179.558 176.870 0.070 0.000 1.075 57 L CA 1.902 56.775 54.840 0.056 0.000 0.752 57 L CB -0.552 41.523 42.059 0.027 0.000 0.891 57 L HN 0.608 nan 8.230 nan 0.000 0.432 58 R N -1.280 119.264 120.500 0.073 0.000 2.083 58 R HA -0.138 4.204 4.340 0.003 0.000 0.237 58 R C 2.148 178.505 176.300 0.094 0.000 1.137 58 R CA 1.919 58.060 56.100 0.069 0.000 0.951 58 R CB -0.784 29.552 30.300 0.060 0.000 0.851 58 R HN 0.388 nan 8.270 nan 0.000 0.434 59 T N 0.403 115.037 114.554 0.133 0.000 2.857 59 T HA -0.117 4.235 4.350 0.003 0.000 0.266 59 T C 1.737 176.612 174.700 0.292 0.000 1.048 59 T CA 1.102 63.313 62.100 0.186 0.000 1.139 59 T CB -0.152 68.774 68.868 0.098 0.000 0.874 59 T HN 0.288 nan 8.240 nan 0.000 0.455 60 R N 0.875 121.581 120.500 0.342 0.000 2.083 60 R HA -0.133 4.209 4.340 0.003 0.000 0.237 60 R C 2.359 178.688 176.300 0.048 0.000 1.137 60 R CA 1.881 58.077 56.100 0.158 0.000 0.951 60 R CB -0.660 29.624 30.300 -0.027 0.000 0.851 60 R HN 0.271 nan 8.270 nan 0.000 0.434 61 T N 0.165 114.738 114.554 0.033 0.000 2.684 61 T HA -0.143 4.209 4.350 0.003 0.000 0.267 61 T C 1.759 176.454 174.700 -0.008 0.000 1.036 61 T CA 2.020 64.118 62.100 -0.003 0.000 1.148 61 T CB -0.484 68.385 68.868 0.002 0.000 0.863 61 T HN 0.409 nan 8.240 nan 0.000 0.436 62 T N 2.563 117.129 114.554 0.021 0.000 2.652 62 T HA -0.026 4.326 4.350 0.003 0.000 0.267 62 T C 1.987 176.683 174.700 -0.006 0.000 1.039 62 T CA 1.121 63.222 62.100 0.002 0.000 1.153 62 T CB -0.517 68.373 68.868 0.035 0.000 0.863 62 T HN 0.272 nan 8.240 nan 0.000 0.428 63 L N 0.383 121.633 121.223 0.045 0.000 2.156 63 L HA -0.001 4.341 4.340 0.003 0.000 0.208 63 L C 2.681 179.551 176.870 0.001 0.000 1.095 63 L CA 1.178 56.045 54.840 0.044 0.000 0.770 63 L CB -0.552 41.575 42.059 0.112 0.000 0.914 63 L HN 0.310 nan 8.230 nan 0.000 0.439 64 E N -0.116 120.075 120.200 -0.015 0.000 2.072 64 E HA -0.155 4.197 4.350 0.003 0.000 0.191 64 E C 2.320 178.866 176.600 -0.091 0.000 0.985 64 E CA 1.035 57.413 56.400 -0.036 0.000 0.801 64 E CB 0.010 29.688 29.700 -0.038 0.000 0.750 64 E HN 0.224 nan 8.360 nan 0.000 0.452 65 V N 1.351 121.182 119.914 -0.139 0.000 2.358 65 V HA -0.247 3.875 4.120 0.003 0.000 0.246 65 V C 2.296 178.132 176.094 -0.429 0.000 1.047 65 V CA 1.737 63.859 62.300 -0.297 0.000 1.035 65 V CB -0.617 31.023 31.823 -0.304 0.000 0.658 65 V HN 0.305 nan 8.190 nan 0.000 0.452 66 A N -0.369 122.310 122.820 -0.234 0.000 1.883 66 A HA -0.235 4.087 4.320 0.003 0.000 0.217 66 A C 2.235 179.790 177.584 -0.049 0.000 1.186 66 A CA 2.091 54.053 52.037 -0.125 0.000 0.624 66 A CB -0.472 18.511 19.000 -0.028 0.000 0.822 66 A HN 0.398 nan 8.150 nan 0.000 0.444 67 M N -0.678 118.896 119.600 -0.045 0.000 2.117 67 M HA -0.081 4.401 4.480 0.003 0.000 0.262 67 M C 2.241 178.505 176.300 -0.060 0.000 1.065 67 M CA 1.167 56.454 55.300 -0.021 0.000 1.114 67 M CB -1.325 31.271 32.600 -0.008 0.000 1.361 67 M HN 0.235 nan 8.290 nan 0.000 0.408 68 V N -0.432 119.420 119.914 -0.104 0.000 2.407 68 V HA -0.281 3.841 4.120 0.003 0.000 0.248 68 V C 2.177 178.294 176.094 0.038 0.000 1.055 68 V CA 1.700 63.937 62.300 -0.105 0.000 1.049 68 V CB -0.866 30.904 31.823 -0.090 0.000 0.662 68 V HN 0.509 nan 8.190 nan 0.000 0.455 69 H N -0.847 118.205 119.070 -0.030 0.000 2.457 69 H HA -0.008 4.550 4.556 0.003 0.000 0.294 69 H C 1.781 177.111 175.328 0.004 0.000 1.064 69 H CA 0.901 56.942 56.048 -0.012 0.000 1.330 69 H CB 0.101 29.886 29.762 0.037 0.000 1.395 69 H HN 0.331 nan 8.280 nan 0.000 0.541 70 L N -0.311 121.006 121.223 0.158 0.000 2.629 70 L HA 0.182 4.524 4.340 0.003 0.000 0.230 70 L C 1.439 178.350 176.870 0.068 0.000 1.151 70 L CA 0.354 55.283 54.840 0.147 0.000 0.924 70 L CB 0.494 42.647 42.059 0.156 0.000 1.137 70 L HN 0.433 nan 8.230 nan 0.000 0.457 71 G N -0.249 108.554 108.800 0.005 0.000 2.159 71 G HA2 -0.227 3.735 3.960 0.003 0.000 0.256 71 G HA3 -0.227 3.735 3.960 0.003 0.000 0.256 71 G C 0.465 175.314 174.900 -0.084 0.000 0.977 71 G CA -0.044 45.034 45.100 -0.038 0.000 0.652 71 G HN 0.529 nan 8.290 nan 0.000 0.531 72 G N -1.302 107.434 108.800 -0.106 0.000 2.857 72 G HA2 0.744 4.706 3.960 0.003 0.000 0.217 72 G HA3 0.744 4.706 3.960 0.003 0.000 0.217 72 G C -0.719 173.975 174.900 -0.344 0.000 1.357 72 G CA -0.389 44.663 45.100 -0.080 0.000 1.033 72 G HN 0.593 nan 8.290 nan 0.000 0.571 73 H N -2.030 117.059 119.070 0.030 0.000 3.016 73 H HA 0.675 5.232 4.556 0.002 0.000 0.362 73 H C -0.488 174.851 175.328 0.017 0.000 1.233 73 H CA -0.055 56.005 56.048 0.020 0.000 1.124 73 H CB 2.046 31.819 29.762 0.019 0.000 1.850 73 H HN 0.735 nan 8.280 nan 0.000 0.549 74 A N 1.268 124.178 122.820 0.149 0.000 2.343 74 A HA 0.642 4.964 4.320 0.003 0.000 0.316 74 A C -0.730 176.893 177.584 0.064 0.000 1.104 74 A CA -0.743 51.341 52.037 0.077 0.000 0.768 74 A CB 0.648 19.671 19.000 0.039 0.000 1.213 74 A HN 0.609 nan 8.150 nan 0.000 0.456 75 V N 0.420 120.353 119.914 0.032 0.000 2.435 75 V HA 0.617 4.739 4.120 0.003 0.000 0.290 75 V C -0.644 175.442 176.094 -0.014 0.000 1.030 75 V CA -0.829 61.478 62.300 0.012 0.000 0.881 75 V CB 0.950 32.766 31.823 -0.013 0.000 0.983 75 V HN 0.764 nan 8.190 nan 0.000 0.445 76 Y N 5.452 125.669 120.300 -0.138 0.000 2.350 76 Y HA 0.684 5.236 4.550 0.003 0.000 0.340 76 Y C -0.614 175.186 175.900 -0.167 0.000 1.006 76 Y CA -0.972 57.003 58.100 -0.209 0.000 1.166 76 Y CB 1.428 39.763 38.460 -0.208 0.000 1.168 76 Y HN 0.673 nan 8.280 nan 0.000 0.502 77 L N 6.744 127.520 121.223 -0.745 0.000 2.313 77 L HA 0.216 4.558 4.340 0.003 0.000 0.273 77 L C -0.495 175.957 176.870 -0.696 0.000 1.028 77 L CA -0.596 53.924 54.840 -0.533 0.000 0.871 77 L CB 0.807 42.676 42.059 -0.316 0.000 1.242 77 L HN 0.572 nan 8.230 nan 0.000 0.434 78 D N 2.096 122.156 120.400 -0.566 0.000 2.498 78 D HA 0.008 4.649 4.640 0.003 0.000 0.229 78 D C 1.081 177.296 176.300 -0.142 0.000 1.188 78 D CA 0.197 54.009 54.000 -0.313 0.000 1.028 78 D CB 0.707 41.512 40.800 0.009 0.000 1.087 78 D HN 0.338 nan 8.370 nan 0.000 0.510 79 Q N 2.274 121.992 119.800 -0.136 0.000 2.291 79 Q HA -0.168 4.174 4.340 0.003 0.000 0.206 79 Q C 1.539 177.535 176.000 -0.006 0.000 0.976 79 Q CA 0.658 56.422 55.803 -0.065 0.000 0.875 79 Q CB 0.004 28.708 28.738 -0.057 0.000 0.927 79 Q HN 0.557 nan 8.270 nan 0.000 0.450 80 K N 0.876 121.288 120.400 0.021 0.000 2.281 80 K HA -0.172 4.150 4.320 0.003 0.000 0.203 80 K C 1.589 178.220 176.600 0.051 0.000 1.046 80 K CA 0.980 57.308 56.287 0.068 0.000 0.938 80 K CB 0.152 32.710 32.500 0.097 0.000 0.737 80 K HN 0.237 nan 8.250 nan 0.000 0.458 81 Q N 0.020 119.836 119.800 0.027 0.000 2.436 81 Q HA -0.011 4.330 4.340 0.003 0.000 0.209 81 Q C -0.348 175.659 176.000 0.011 0.000 0.965 81 Q CA 0.319 56.133 55.803 0.019 0.000 0.910 81 Q CB 0.507 29.249 28.738 0.008 0.000 0.980 81 Q HN 0.056 nan 8.270 nan 0.000 0.491 82 V N 0.895 120.815 119.914 0.009 0.000 2.347 82 V HA 0.421 4.543 4.120 0.003 0.000 0.280 82 V C 0.571 176.677 176.094 0.019 0.000 1.021 82 V CA -0.806 61.497 62.300 0.006 0.000 0.847 82 V CB 1.002 32.821 31.823 -0.006 0.000 0.990 82 V HN 0.160 nan 8.190 nan 0.000 0.444 83 G N 2.373 111.183 108.800 0.017 0.000 2.599 83 G HA2 0.378 4.340 3.960 0.003 0.000 0.264 83 G HA3 0.378 4.340 3.960 0.003 0.000 0.264 83 G C 0.897 175.806 174.900 0.016 0.000 1.200 83 G CA -0.510 44.602 45.100 0.020 0.000 0.896 83 G HN 0.784 nan 8.290 nan 0.000 0.536 84 I N 0.250 120.830 120.570 0.016 0.000 2.567 84 I HA -0.076 4.095 4.170 0.003 0.000 0.257 84 I C 2.327 178.447 176.117 0.005 0.000 1.184 84 I CA 1.482 62.789 61.300 0.011 0.000 1.451 84 I CB -0.053 37.951 38.000 0.007 0.000 1.089 84 I HN 0.535 nan 8.210 nan 0.000 0.441 85 G N -0.342 108.460 108.800 0.004 0.000 2.650 85 G HA2 -0.100 3.861 3.960 0.003 0.000 0.214 85 G HA3 -0.100 3.861 3.960 0.003 0.000 0.214 85 G C 1.267 176.166 174.900 -0.001 0.000 1.136 85 G CA 0.226 45.327 45.100 0.001 0.000 0.789 85 G HN 0.398 nan 8.290 nan 0.000 0.536 86 E N -0.569 119.631 120.200 0.000 0.000 2.641 86 E HA 0.102 4.454 4.350 0.003 0.000 0.224 86 E C 0.613 177.211 176.600 -0.005 0.000 0.951 86 E CA -0.446 55.953 56.400 -0.003 0.000 1.102 86 E CB 0.778 30.476 29.700 -0.004 0.000 1.091 86 E HN 0.264 nan 8.360 nan 0.000 0.507 87 R N 1.894 122.393 120.500 -0.001 0.000 2.570 87 R HA 0.029 4.371 4.340 0.003 0.000 0.277 87 R C -0.058 176.237 176.300 -0.009 0.000 1.039 87 R CA 0.532 56.631 56.100 -0.002 0.000 1.065 87 R CB 0.499 30.803 30.300 0.006 0.000 0.964 87 R HN -0.024 nan 8.270 nan 0.000 0.428 88 E N 4.291 124.482 120.200 -0.014 0.000 2.283 88 E HA 0.248 4.600 4.350 0.003 0.000 0.271 88 E C -2.169 174.416 176.600 -0.025 0.000 1.031 88 E CA -1.932 54.456 56.400 -0.021 0.000 0.868 88 E CB 0.999 30.684 29.700 -0.025 0.000 1.094 88 E HN 0.478 nan 8.360 nan 0.000 0.401 89 P HA -0.065 nan 4.420 nan 0.000 0.269 89 P C 0.648 177.912 177.300 -0.060 0.000 1.215 89 P CA -0.068 63.003 63.100 -0.049 0.000 0.780 89 P CB 0.629 32.289 31.700 -0.067 0.000 0.898 90 V N 2.610 122.489 119.914 -0.057 0.000 2.392 90 V HA -0.264 3.857 4.120 0.003 0.000 0.249 90 V C 2.473 178.513 176.094 -0.090 0.000 1.059 90 V CA 2.058 64.333 62.300 -0.041 0.000 1.051 90 V CB -0.943 30.887 31.823 0.012 0.000 0.658 90 V HN 0.630 nan 8.190 nan 0.000 0.455 91 R N 0.125 120.475 120.500 -0.251 0.000 2.105 91 R HA -0.213 4.129 4.340 0.003 0.000 0.239 91 R C 1.932 178.154 176.300 -0.129 0.000 1.135 91 R CA 2.232 58.121 56.100 -0.353 0.000 0.967 91 R CB -0.321 29.639 30.300 -0.567 0.000 0.861 91 R HN 0.514 nan 8.270 nan 0.000 0.442 92 D N -0.409 119.934 120.400 -0.095 0.000 2.144 92 D HA -0.111 4.531 4.640 0.003 0.000 0.200 92 D C 1.855 178.143 176.300 -0.020 0.000 0.978 92 D CA 1.081 55.054 54.000 -0.044 0.000 0.833 92 D CB 0.031 40.808 40.800 -0.039 0.000 0.961 92 D HN 0.064 nan 8.370 nan 0.000 0.470 93 V N 0.870 120.770 119.914 -0.024 0.000 2.358 93 V HA -0.200 3.922 4.120 0.003 0.000 0.246 93 V C 2.380 178.481 176.094 0.010 0.000 1.047 93 V CA 1.751 64.043 62.300 -0.012 0.000 1.035 93 V CB -0.730 31.082 31.823 -0.017 0.000 0.658 93 V HN 0.207 nan 8.190 nan 0.000 0.452 94 A N -0.118 122.714 122.820 0.020 0.000 1.873 94 A HA -0.210 4.112 4.320 0.003 0.000 0.215 94 A C 2.267 179.886 177.584 0.057 0.000 1.186 94 A CA 1.822 53.889 52.037 0.051 0.000 0.616 94 A CB -0.439 18.618 19.000 0.094 0.000 0.823 94 A HN 0.519 nan 8.150 nan 0.000 0.442 95 K N -0.555 119.871 120.400 0.045 0.000 2.209 95 K HA -0.168 4.153 4.320 0.003 0.000 0.204 95 K C 1.899 178.543 176.600 0.073 0.000 1.048 95 K CA 1.467 57.783 56.287 0.049 0.000 0.940 95 K CB -0.200 32.316 32.500 0.027 0.000 0.729 95 K HN 0.577 nan 8.250 nan 0.000 0.451 96 N N 1.001 119.752 118.700 0.084 0.000 2.197 96 N HA -0.053 4.689 4.740 0.003 0.000 0.184 96 N C 1.622 177.286 175.510 0.256 0.000 1.030 96 N CA 0.787 53.931 53.050 0.155 0.000 0.851 96 N CB -0.034 38.508 38.487 0.091 0.000 1.003 96 N HN -0.004 nan 8.380 nan 0.000 0.430 97 L N 0.843 122.158 121.223 0.152 0.000 2.042 97 L HA -0.171 4.171 4.340 0.003 0.000 0.210 97 L C 2.220 179.207 176.870 0.194 0.000 1.076 97 L CA 1.630 56.571 54.840 0.168 0.000 0.749 97 L CB -0.822 41.276 42.059 0.065 0.000 0.893 97 L HN 0.483 nan 8.230 nan 0.000 0.432 98 E N -0.135 120.138 120.200 0.122 0.000 2.331 98 E HA -0.226 4.125 4.350 0.003 0.000 0.199 98 E C 1.818 178.450 176.600 0.052 0.000 1.008 98 E CA 0.765 57.213 56.400 0.079 0.000 0.843 98 E CB -0.140 29.592 29.700 0.053 0.000 0.761 98 E HN 0.385 nan 8.360 nan 0.000 0.507 99 R N -0.552 119.983 120.500 0.057 0.000 2.276 99 R HA 0.117 4.458 4.340 0.003 0.000 0.196 99 R C 0.960 177.057 176.300 -0.340 0.000 0.961 99 R CA 0.550 56.559 56.100 -0.152 0.000 1.024 99 R CB -0.088 30.054 30.300 -0.263 0.000 0.940 99 R HN 0.337 nan 8.270 nan 0.000 0.480 100 F N -0.473 119.476 119.950 -0.002 0.000 2.680 100 F HA 0.112 4.640 4.527 0.003 0.000 0.290 100 F C 1.052 176.852 175.800 -0.001 0.000 1.114 100 F CA -0.342 57.655 58.000 -0.004 0.000 1.333 100 F CB 0.503 39.497 39.000 -0.010 0.000 1.091 100 F HN -0.302 nan 8.300 nan 0.000 0.606 101 V N -2.412 117.610 119.914 0.180 0.000 3.046 101 V HA 0.559 4.681 4.120 0.003 0.000 0.316 101 V C 0.212 176.349 176.094 0.072 0.000 1.104 101 V CA -0.762 61.604 62.300 0.110 0.000 1.006 101 V CB 1.943 33.824 31.823 0.096 0.000 1.058 101 V HN -0.080 nan 8.190 nan 0.000 0.440 102 E N 1.578 121.815 120.200 0.061 0.000 2.385 102 E HA 0.448 4.799 4.350 0.003 0.000 0.194 102 E C 0.695 177.323 176.600 0.047 0.000 1.013 102 E CA 1.157 57.587 56.400 0.049 0.000 0.866 102 E CB 0.493 30.222 29.700 0.049 0.000 0.832 102 E HN 1.135 nan 8.360 nan 0.000 0.500 103 G N -0.389 108.442 108.800 0.052 0.000 2.673 103 G HA2 0.589 4.551 3.960 0.003 0.000 0.292 103 G HA3 0.589 4.551 3.960 0.003 0.000 0.292 103 G C -1.430 173.498 174.900 0.046 0.000 1.450 103 G CA -0.814 44.314 45.100 0.047 0.000 0.837 103 G HN -0.003 nan 8.290 nan 0.000 0.505 104 I N 0.918 121.513 120.570 0.041 0.000 2.447 104 I HA 0.580 4.752 4.170 0.003 0.000 0.287 104 I C 0.199 176.345 176.117 0.048 0.000 1.023 104 I CA -0.941 60.382 61.300 0.039 0.000 1.083 104 I CB 2.227 40.244 38.000 0.028 0.000 1.245 104 I HN 0.623 nan 8.210 nan 0.000 0.434 105 A N 5.427 128.293 122.820 0.076 0.000 2.267 105 A HA 0.870 5.191 4.320 0.003 0.000 0.315 105 A C -0.293 177.392 177.584 0.169 0.000 1.297 105 A CA -0.412 51.694 52.037 0.115 0.000 0.865 105 A CB 0.796 19.892 19.000 0.160 0.000 1.165 105 A HN 0.772 nan 8.150 nan 0.000 0.513 106 A N 2.723 125.588 122.820 0.077 0.000 2.337 106 A HA 0.811 5.132 4.320 0.003 0.000 0.329 106 A C 0.019 177.532 177.584 -0.117 0.000 1.146 106 A CA -0.747 51.314 52.037 0.039 0.000 0.800 106 A CB 0.868 19.859 19.000 -0.016 0.000 1.220 106 A HN 0.905 nan 8.150 nan 0.000 0.472 107 R N 1.538 121.895 120.500 -0.239 0.000 2.337 107 R HA 0.593 4.935 4.340 0.003 0.000 0.319 107 R C -1.065 175.022 176.300 -0.355 0.000 0.954 107 R CA -0.334 55.492 56.100 -0.457 0.000 0.840 107 R CB 1.129 30.859 30.300 -0.951 0.000 1.164 107 R HN 0.839 nan 8.270 nan 0.000 0.472 108 V N 1.298 121.033 119.914 -0.298 0.000 3.046 108 V HA 0.552 4.674 4.120 0.003 0.000 0.316 108 V C 0.232 176.177 176.094 -0.247 0.000 1.104 108 V CA -0.762 61.370 62.300 -0.280 0.000 1.006 108 V CB 1.547 33.291 31.823 -0.133 0.000 1.058 108 V HN 0.649 nan 8.190 nan 0.000 0.440 109 F N 0.432 120.361 119.950 -0.036 0.000 2.187 109 F HA 0.322 4.851 4.527 0.003 0.000 0.295 109 F C 1.651 177.445 175.800 -0.009 0.000 1.091 109 F CA 0.901 58.888 58.000 -0.022 0.000 1.308 109 F CB -0.002 38.992 39.000 -0.010 0.000 1.030 109 F HN 0.429 nan 8.300 nan 0.000 0.487 110 R N -0.767 119.842 120.500 0.183 0.000 2.437 110 R HA 0.172 4.513 4.340 0.003 0.000 0.310 110 R C 0.411 176.760 176.300 0.080 0.000 0.955 110 R CA -0.519 55.653 56.100 0.120 0.000 0.851 110 R CB 1.189 31.551 30.300 0.103 0.000 1.161 110 R HN 0.044 nan 8.270 nan 0.000 0.446 111 H N 2.138 121.208 119.070 0.000 0.000 2.390 111 H HA -0.187 4.371 4.556 0.003 0.000 0.298 111 H C 0.900 176.222 175.328 -0.011 0.000 1.106 111 H CA 2.238 58.274 56.048 -0.020 0.000 1.297 111 H CB 0.489 30.235 29.762 -0.026 0.000 1.375 111 H HN 0.631 nan 8.280 nan 0.000 0.509 112 E N -0.911 119.314 120.200 0.041 0.000 2.130 112 E HA -0.177 4.175 4.350 0.003 0.000 0.196 112 E C 2.244 178.814 176.600 -0.051 0.000 0.998 112 E CA 1.961 58.360 56.400 -0.002 0.000 0.806 112 E CB -0.236 29.485 29.700 0.034 0.000 0.738 112 E HN 0.519 nan 8.360 nan 0.000 0.459 113 T N -0.137 114.392 114.554 -0.042 0.000 2.708 113 T HA -0.142 4.210 4.350 0.003 0.000 0.266 113 T C 1.972 176.622 174.700 -0.083 0.000 1.037 113 T CA 1.221 63.299 62.100 -0.036 0.000 1.146 113 T CB -0.456 68.406 68.868 -0.011 0.000 0.865 113 T HN 0.083 nan 8.240 nan 0.000 0.435 114 V N 1.413 121.228 119.914 -0.165 0.000 2.515 114 V HA -0.133 3.989 4.120 0.003 0.000 0.250 114 V C 2.315 178.288 176.094 -0.202 0.000 1.058 114 V CA 1.756 63.944 62.300 -0.187 0.000 1.064 114 V CB -0.458 31.221 31.823 -0.241 0.000 0.675 114 V HN 0.516 nan 8.190 nan 0.000 0.461 115 E N 0.246 120.280 120.200 -0.277 0.000 2.077 115 E HA -0.175 4.177 4.350 0.003 0.000 0.193 115 E C 2.273 178.810 176.600 -0.104 0.000 0.989 115 E CA 1.324 57.610 56.400 -0.190 0.000 0.800 115 E CB -0.332 29.275 29.700 -0.154 0.000 0.746 115 E HN 0.697 nan 8.360 nan 0.000 0.452 116 A N 1.007 123.792 122.820 -0.058 0.000 1.930 116 A HA -0.137 4.185 4.320 0.003 0.000 0.217 116 A C 2.117 179.743 177.584 0.071 0.000 1.175 116 A CA 0.800 52.849 52.037 0.020 0.000 0.627 116 A CB -0.392 18.664 19.000 0.093 0.000 0.815 116 A HN 0.137 nan 8.150 nan 0.000 0.443 117 L N -0.336 120.904 121.223 0.029 0.000 2.046 117 L HA -0.088 4.253 4.340 0.003 0.000 0.208 117 L C 2.816 179.694 176.870 0.013 0.000 1.077 117 L CA 1.956 56.820 54.840 0.041 0.000 0.747 117 L CB -0.686 41.373 42.059 0.000 0.000 0.896 117 L HN 0.372 nan 8.230 nan 0.000 0.432 118 A N -1.109 121.689 122.820 -0.036 0.000 1.930 118 A HA -0.208 4.113 4.320 0.003 0.000 0.217 118 A C 2.505 180.047 177.584 -0.071 0.000 1.175 118 A CA 1.522 53.533 52.037 -0.043 0.000 0.627 118 A CB -0.533 18.434 19.000 -0.055 0.000 0.815 118 A HN 0.397 nan 8.150 nan 0.000 0.443 119 R N -1.222 119.193 120.500 -0.140 0.000 2.081 119 R HA -0.139 4.203 4.340 0.003 0.000 0.235 119 R C 1.642 177.750 176.300 -0.321 0.000 1.131 119 R CA 1.568 57.510 56.100 -0.264 0.000 0.960 119 R CB -0.253 29.803 30.300 -0.407 0.000 0.856 119 R HN 0.660 nan 8.270 nan 0.000 0.436 120 H N -1.226 117.839 119.070 -0.008 0.000 2.563 120 H HA 0.245 4.803 4.556 0.003 0.000 0.264 120 H C 0.042 175.370 175.328 0.001 0.000 0.957 120 H CA 0.587 56.633 56.048 -0.003 0.000 1.173 120 H CB 0.408 30.168 29.762 -0.004 0.000 1.420 120 H HN 0.165 nan 8.280 nan 0.000 0.551 121 A N 1.789 124.656 122.820 0.078 0.000 2.312 121 A HA 0.278 4.599 4.320 0.003 0.000 0.326 121 A C 1.328 178.931 177.584 0.030 0.000 1.172 121 A CA -0.677 51.394 52.037 0.056 0.000 0.821 121 A CB 1.033 20.061 19.000 0.047 0.000 1.166 121 A HN 0.363 nan 8.150 nan 0.000 0.493 122 K N 1.595 122.013 120.400 0.030 0.000 2.418 122 K HA 0.094 4.416 4.320 0.003 0.000 0.195 122 K C 0.471 177.082 176.600 0.018 0.000 1.035 122 K CA 0.935 57.234 56.287 0.019 0.000 1.003 122 K CB -0.707 31.803 32.500 0.017 0.000 0.793 122 K HN 0.570 nan 8.250 nan 0.000 0.494 123 V N -0.913 119.015 119.914 0.024 0.000 2.997 123 V HA 0.427 4.549 4.120 0.003 0.000 0.311 123 V C -2.820 173.288 176.094 0.024 0.000 1.066 123 V CA -2.938 59.377 62.300 0.026 0.000 1.039 123 V CB 1.085 32.928 31.823 0.034 0.000 1.081 123 V HN -0.112 nan 8.190 nan 0.000 0.467 124 P HA 0.278 nan 4.420 nan 0.000 0.268 124 P C -0.855 176.461 177.300 0.026 0.000 1.204 124 P CA 0.159 63.275 63.100 0.027 0.000 0.768 124 P CB 0.751 32.471 31.700 0.034 0.000 0.842 125 V N 4.812 124.736 119.914 0.017 0.000 2.487 125 V HA 0.297 4.419 4.120 0.003 0.000 0.298 125 V C -0.009 176.087 176.094 0.003 0.000 1.028 125 V CA -0.604 61.701 62.300 0.009 0.000 0.860 125 V CB 2.210 34.028 31.823 -0.008 0.000 0.991 125 V HN 0.194 nan 8.190 nan 0.000 0.427 126 V N 3.860 123.779 119.914 0.009 0.000 2.459 126 V HA 0.391 4.513 4.120 0.003 0.000 0.295 126 V C 0.081 176.166 176.094 -0.016 0.000 1.029 126 V CA -0.782 61.519 62.300 0.002 0.000 0.874 126 V CB 1.942 33.781 31.823 0.028 0.000 0.985 126 V HN 0.911 nan 8.190 nan 0.000 0.438 127 N N 3.978 122.653 118.700 -0.042 0.000 2.439 127 N HA 0.285 5.026 4.740 0.003 0.000 0.243 127 N C 0.862 176.336 175.510 -0.060 0.000 1.088 127 N CA 0.292 53.305 53.050 -0.061 0.000 0.940 127 N CB 1.535 39.993 38.487 -0.048 0.000 1.180 127 N HN 0.750 nan 8.380 nan 0.000 0.505 128 A N 3.257 126.025 122.820 -0.086 0.000 2.067 128 A HA 0.168 4.490 4.320 0.003 0.000 0.219 128 A C 0.352 177.773 177.584 -0.272 0.000 1.158 128 A CA 0.792 52.762 52.037 -0.111 0.000 0.661 128 A CB -0.255 18.658 19.000 -0.146 0.000 0.801 128 A HN 0.684 nan 8.150 nan 0.000 0.452 129 L N -1.708 119.324 121.223 -0.319 0.000 3.976 129 L HA 0.410 4.752 4.340 0.003 0.000 0.253 129 L C -0.698 176.016 176.870 -0.260 0.000 1.011 129 L CA 0.623 55.194 54.840 -0.449 0.000 1.069 129 L CB 0.831 42.505 42.059 -0.643 0.000 1.791 129 L HN 0.394 nan 8.230 nan 0.000 0.481 130 S N 1.395 117.005 115.700 -0.150 0.000 2.685 130 S HA 0.607 5.078 4.470 0.003 0.000 0.282 130 S C 0.168 174.758 174.600 -0.016 0.000 1.159 130 S CA -0.025 58.154 58.200 -0.035 0.000 0.833 130 S CB 1.566 64.852 63.200 0.143 0.000 1.151 130 S HN 0.804 nan 8.310 nan 0.000 0.485 131 D N 0.495 120.914 120.400 0.032 0.000 2.264 131 D HA -0.087 4.555 4.640 0.003 0.000 0.208 131 D C 1.348 177.643 176.300 -0.009 0.000 0.966 131 D CA 0.702 54.719 54.000 0.028 0.000 0.864 131 D CB -0.111 40.724 40.800 0.059 0.000 0.933 131 D HN 0.375 nan 8.370 nan 0.000 0.499 132 R N 0.461 120.937 120.500 -0.039 0.000 2.206 132 R HA 0.515 4.857 4.340 0.003 0.000 0.198 132 R C 0.776 176.969 176.300 -0.180 0.000 0.986 132 R CA 0.582 56.589 56.100 -0.155 0.000 1.029 132 R CB 0.231 30.329 30.300 -0.336 0.000 0.966 132 R HN 0.272 nan 8.270 nan 0.000 0.487 133 A N -0.419 122.328 122.820 -0.122 0.000 2.609 133 A HA 0.562 4.884 4.320 0.003 0.000 0.291 133 A C -1.595 176.007 177.584 0.030 0.000 1.096 133 A CA -0.577 51.417 52.037 -0.073 0.000 0.684 133 A CB 1.308 20.223 19.000 -0.141 0.000 1.282 133 A HN 0.367 nan 8.150 nan 0.000 0.412 134 H N 1.560 120.592 119.070 -0.063 0.000 2.643 134 H HA 0.265 4.823 4.556 0.003 0.000 0.229 134 H C -2.108 173.209 175.328 -0.019 0.000 1.410 134 H CA -1.552 54.472 56.048 -0.040 0.000 1.458 134 H CB 1.383 31.133 29.762 -0.020 0.000 1.792 134 H HN 0.450 nan 8.280 nan 0.000 0.563 135 P HA -0.201 nan 4.420 nan 0.000 0.216 135 P C 1.484 178.837 177.300 0.088 0.000 1.150 135 P CA 0.905 63.947 63.100 -0.095 0.000 0.837 135 P CB 0.635 31.962 31.700 -0.621 0.000 0.786 136 L N -0.829 120.448 121.223 0.090 0.000 2.083 136 L HA -0.188 4.154 4.340 0.003 0.000 0.209 136 L C 3.051 179.900 176.870 -0.036 0.000 1.083 136 L CA 1.516 56.400 54.840 0.075 0.000 0.752 136 L CB -1.010 41.125 42.059 0.127 0.000 0.899 136 L HN 0.041 nan 8.230 nan 0.000 0.433 137 Q N 0.385 119.996 119.800 -0.315 0.000 2.046 137 Q HA -0.146 4.196 4.340 0.003 0.000 0.200 137 Q C 2.223 178.170 176.000 -0.089 0.000 0.975 137 Q CA 2.025 57.594 55.803 -0.390 0.000 0.836 137 Q CB -0.274 27.948 28.738 -0.859 0.000 0.896 137 Q HN 0.401 nan 8.270 nan 0.000 0.428 138 A N 0.294 123.113 122.820 -0.001 0.000 1.940 138 A HA -0.166 4.156 4.320 0.003 0.000 0.219 138 A C 2.133 179.752 177.584 0.058 0.000 1.176 138 A CA 1.573 53.661 52.037 0.086 0.000 0.631 138 A CB -0.845 18.261 19.000 0.176 0.000 0.814 138 A HN 0.469 nan 8.150 nan 0.000 0.446 139 L N -1.032 120.248 121.223 0.095 0.000 2.056 139 L HA -0.184 4.158 4.340 0.003 0.000 0.207 139 L C 3.093 179.984 176.870 0.035 0.000 1.078 139 L CA 1.041 55.918 54.840 0.063 0.000 0.749 139 L CB -0.544 41.586 42.059 0.118 0.000 0.901 139 L HN 0.446 nan 8.230 nan 0.000 0.433 140 A N -0.164 122.673 122.820 0.027 0.000 1.930 140 A HA -0.204 4.117 4.320 0.003 0.000 0.217 140 A C 1.891 179.471 177.584 -0.007 0.000 1.175 140 A CA 1.787 53.832 52.037 0.013 0.000 0.627 140 A CB -0.422 18.573 19.000 -0.008 0.000 0.815 140 A HN 0.368 nan 8.150 nan 0.000 0.443 141 D N 0.196 120.594 120.400 -0.004 0.000 2.144 141 D HA -0.097 4.545 4.640 0.003 0.000 0.200 141 D C 1.939 178.239 176.300 -0.001 0.000 0.978 141 D CA 0.954 54.942 54.000 -0.019 0.000 0.833 141 D CB -0.320 40.527 40.800 0.078 0.000 0.961 141 D HN 0.458 nan 8.370 nan 0.000 0.470 142 L N 0.151 121.379 121.223 0.009 0.000 2.109 142 L HA -0.112 4.230 4.340 0.003 0.000 0.207 142 L C 2.398 179.271 176.870 0.005 0.000 1.086 142 L CA 0.318 55.159 54.840 0.002 0.000 0.760 142 L CB -0.261 41.778 42.059 -0.032 0.000 0.910 142 L HN 0.051 nan 8.230 nan 0.000 0.437 143 L N -0.366 120.861 121.223 0.007 0.000 2.046 143 L HA -0.177 4.165 4.340 0.003 0.000 0.208 143 L C 2.449 179.319 176.870 0.001 0.000 1.077 143 L CA 2.041 56.888 54.840 0.011 0.000 0.747 143 L CB -0.714 41.363 42.059 0.031 0.000 0.896 143 L HN 0.150 nan 8.230 nan 0.000 0.432 144 T N -0.126 114.422 114.554 -0.009 0.000 2.708 144 T HA -0.197 4.155 4.350 0.003 0.000 0.266 144 T C 1.972 176.653 174.700 -0.032 0.000 1.037 144 T CA 1.937 64.017 62.100 -0.034 0.000 1.146 144 T CB -0.425 68.403 68.868 -0.066 0.000 0.865 144 T HN 0.299 nan 8.240 nan 0.000 0.435 145 L N 0.684 121.916 121.223 0.016 0.000 2.046 145 L HA -0.105 4.237 4.340 0.003 0.000 0.208 145 L C 2.749 179.684 176.870 0.107 0.000 1.077 145 L CA 1.372 56.279 54.840 0.111 0.000 0.747 145 L CB -0.483 41.662 42.059 0.144 0.000 0.896 145 L HN 0.225 nan 8.230 nan 0.000 0.432 146 K N 0.457 120.887 120.400 0.050 0.000 2.026 146 K HA -0.213 4.108 4.320 0.003 0.000 0.208 146 K C 1.927 178.530 176.600 0.004 0.000 1.048 146 K CA 1.622 57.931 56.287 0.036 0.000 0.929 146 K CB 0.014 32.523 32.500 0.014 0.000 0.713 146 K HN 0.355 nan 8.250 nan 0.000 0.439 147 E N 0.043 120.226 120.200 -0.029 0.000 2.077 147 E HA -0.171 4.181 4.350 0.003 0.000 0.193 147 E C 2.039 178.571 176.600 -0.114 0.000 0.989 147 E CA 1.474 57.839 56.400 -0.058 0.000 0.800 147 E CB 0.022 29.687 29.700 -0.058 0.000 0.746 147 E HN 0.118 nan 8.360 nan 0.000 0.452 148 V N 0.366 120.157 119.914 -0.205 0.000 2.307 148 V HA -0.206 3.916 4.120 0.003 0.000 0.245 148 V C 1.669 177.439 176.094 -0.540 0.000 1.045 148 V CA 1.670 63.696 62.300 -0.457 0.000 1.024 148 V CB -0.352 31.015 31.823 -0.760 0.000 0.651 148 V HN 0.184 nan 8.190 nan 0.000 0.449 149 F N 0.040 119.981 119.950 -0.016 0.000 2.721 149 F HA 0.488 5.017 4.527 0.003 0.000 0.301 149 F C 1.895 177.678 175.800 -0.028 0.000 1.096 149 F CA 0.523 58.509 58.000 -0.024 0.000 1.308 149 F CB -0.138 38.820 39.000 -0.070 0.000 1.086 149 F HN 0.253 nan 8.300 nan 0.000 0.587 150 G N 0.114 108.968 108.800 0.091 0.000 2.205 150 G HA2 -0.036 3.926 3.960 0.003 0.000 0.261 150 G HA3 -0.036 3.926 3.960 0.003 0.000 0.261 150 G C 0.517 175.445 174.900 0.047 0.000 0.980 150 G CA -0.032 45.100 45.100 0.053 0.000 0.632 150 G HN 0.910 nan 8.290 nan 0.000 0.533 151 G N -1.840 106.997 108.800 0.062 0.000 2.579 151 G HA2 0.611 4.573 3.960 0.003 0.000 0.292 151 G HA3 0.611 4.573 3.960 0.003 0.000 0.292 151 G C 0.261 175.168 174.900 0.013 0.000 1.484 151 G CA -0.176 44.939 45.100 0.025 0.000 0.813 151 G HN 0.574 nan 8.290 nan 0.000 0.515 152 L N 0.691 121.908 121.223 -0.010 0.000 2.388 152 L HA 0.364 4.705 4.340 0.003 0.000 0.209 152 L C 1.982 178.817 176.870 -0.057 0.000 1.061 152 L CA 0.546 55.369 54.840 -0.028 0.000 0.834 152 L CB -0.024 42.024 42.059 -0.018 0.000 1.029 152 L HN 0.654 nan 8.230 nan 0.000 0.473 153 A N 0.657 123.451 122.820 -0.043 0.000 2.545 153 A HA 0.350 4.671 4.320 0.003 0.000 0.253 153 A C 1.364 178.910 177.584 -0.062 0.000 1.074 153 A CA 0.884 52.896 52.037 -0.042 0.000 0.760 153 A CB -0.602 18.383 19.000 -0.025 0.000 1.005 153 A HN 0.642 nan 8.150 nan 0.000 0.506 154 G N 1.586 110.352 108.800 -0.057 0.000 2.195 154 G HA2 -0.203 3.759 3.960 0.003 0.000 0.246 154 G HA3 -0.203 3.759 3.960 0.003 0.000 0.246 154 G C 0.211 175.046 174.900 -0.109 0.000 0.984 154 G CA 0.156 45.222 45.100 -0.057 0.000 0.633 154 G HN 0.803 nan 8.290 nan 0.000 0.525 155 L N 1.211 122.312 121.223 -0.203 0.000 2.453 155 L HA 0.301 4.643 4.340 0.003 0.000 0.272 155 L C 0.543 177.369 176.870 -0.073 0.000 1.182 155 L CA 0.234 54.850 54.840 -0.374 0.000 0.858 155 L CB 0.556 42.401 42.059 -0.357 0.000 1.120 155 L HN 0.223 nan 8.230 nan 0.000 0.474 156 E N 3.245 123.539 120.200 0.156 0.000 2.081 156 E HA 0.311 4.663 4.350 0.003 0.000 0.276 156 E C -1.125 175.569 176.600 0.157 0.000 0.950 156 E CA -0.455 56.046 56.400 0.169 0.000 0.776 156 E CB 1.850 31.647 29.700 0.161 0.000 1.094 156 E HN 0.256 nan 8.360 nan 0.000 0.402 157 V N 2.398 122.401 119.914 0.148 0.000 2.384 157 V HA 0.484 4.605 4.120 0.003 0.000 0.287 157 V C 0.001 176.236 176.094 0.234 0.000 1.020 157 V CA -0.781 61.636 62.300 0.196 0.000 0.850 157 V CB 1.418 33.367 31.823 0.211 0.000 0.987 157 V HN 0.699 nan 8.190 nan 0.000 0.436 158 A N 5.841 128.809 122.820 0.247 0.000 2.260 158 A HA 0.598 4.919 4.320 0.003 0.000 0.314 158 A C -0.751 177.025 177.584 0.321 0.000 1.257 158 A CA -0.535 51.659 52.037 0.261 0.000 0.871 158 A CB 0.681 19.799 19.000 0.196 0.000 1.166 158 A HN 0.944 nan 8.150 nan 0.000 0.522 159 W N 4.414 125.809 121.300 0.160 0.000 2.391 159 W HA 0.555 5.217 4.660 0.003 0.000 0.311 159 W C -2.027 174.596 176.519 0.174 0.000 1.087 159 W CA -0.419 57.005 57.345 0.132 0.000 1.209 159 W CB 1.561 31.047 29.460 0.043 0.000 1.273 159 W HN 0.370 nan 8.180 nan 0.000 0.482 160 V N 7.384 127.170 119.914 -0.214 0.000 2.376 160 V HA 0.811 4.932 4.120 0.003 0.000 0.287 160 V C 0.458 176.556 176.094 0.006 0.000 1.015 160 V CA 0.236 62.590 62.300 0.089 0.000 0.834 160 V CB 0.740 32.651 31.823 0.146 0.000 1.001 160 V HN 0.893 nan 8.190 nan 0.000 0.428 161 G N 4.399 113.422 108.800 0.371 0.000 2.403 161 G HA2 0.118 4.079 3.960 0.003 0.000 0.223 161 G HA3 0.118 4.079 3.960 0.003 0.000 0.223 161 G C -1.495 173.788 174.900 0.640 0.000 1.287 161 G CA -0.470 44.909 45.100 0.465 0.000 0.982 161 G HN 0.597 nan 8.290 nan 0.000 0.471 162 D N 0.373 121.186 120.400 0.688 0.000 2.302 162 D HA 0.506 5.148 4.640 0.003 0.000 0.248 162 D C 0.971 177.581 176.300 0.516 0.000 1.094 162 D CA 0.752 55.116 54.000 0.606 0.000 0.897 162 D CB 1.182 42.270 40.800 0.480 0.000 1.200 162 D HN 0.829 nan 8.370 nan 0.000 0.429 163 G N 3.146 112.139 108.800 0.322 0.000 3.064 163 G HA2 0.197 4.159 3.960 0.003 0.000 0.286 163 G HA3 0.197 4.159 3.960 0.003 0.000 0.286 163 G C 0.163 175.079 174.900 0.026 0.000 0.834 163 G CA -0.584 44.569 45.100 0.088 0.000 1.856 163 G HN 0.580 nan 8.290 nan 0.000 0.559 164 N N 0.299 118.984 118.700 -0.026 0.000 2.776 164 N HA 0.149 4.890 4.740 0.003 0.000 0.319 164 N C 1.400 176.839 175.510 -0.120 0.000 1.316 164 N CA -0.629 52.409 53.050 -0.019 0.000 0.890 164 N CB 0.206 38.742 38.487 0.083 0.000 1.165 164 N HN 0.136 nan 8.380 nan 0.000 0.596 165 N N -0.495 118.171 118.700 -0.056 0.000 2.149 165 N HA -0.159 4.583 4.740 0.003 0.000 0.188 165 N C 1.364 176.827 175.510 -0.079 0.000 1.019 165 N CA 1.667 54.682 53.050 -0.058 0.000 0.857 165 N CB -1.095 37.388 38.487 -0.008 0.000 0.997 165 N HN 0.295 nan 8.380 nan 0.000 0.426 166 V N 0.674 120.535 119.914 -0.089 0.000 2.307 166 V HA -0.136 3.986 4.120 0.003 0.000 0.245 166 V C 2.446 178.268 176.094 -0.453 0.000 1.045 166 V CA 1.383 63.592 62.300 -0.152 0.000 1.024 166 V CB -0.781 31.021 31.823 -0.035 0.000 0.651 166 V HN 0.279 nan 8.190 nan 0.000 0.449 167 L N 0.822 121.528 121.223 -0.860 0.000 2.083 167 L HA -0.115 4.226 4.340 0.003 0.000 0.209 167 L C 2.147 178.725 176.870 -0.487 0.000 1.083 167 L CA 1.875 56.075 54.840 -1.067 0.000 0.752 167 L CB -0.991 40.218 42.059 -1.416 0.000 0.899 167 L HN 0.276 nan 8.230 nan 0.000 0.433 168 N N -0.472 118.033 118.700 -0.325 0.000 2.069 168 N HA -0.165 4.577 4.740 0.003 0.000 0.191 168 N C 1.911 177.354 175.510 -0.112 0.000 1.031 168 N CA 1.751 54.688 53.050 -0.188 0.000 0.852 168 N CB -0.495 37.903 38.487 -0.149 0.000 1.018 168 N HN 0.371 nan 8.380 nan 0.000 0.423 169 S N 0.687 116.343 115.700 -0.072 0.000 2.406 169 S HA -0.030 4.442 4.470 0.003 0.000 0.228 169 S C 1.859 176.479 174.600 0.034 0.000 1.020 169 S CA 0.260 58.495 58.200 0.058 0.000 0.965 169 S CB -0.184 63.091 63.200 0.125 0.000 0.798 169 S HN 0.241 nan 8.310 nan 0.000 0.488 170 L N 1.941 123.127 121.223 -0.060 0.000 2.046 170 L HA 0.047 4.389 4.340 0.003 0.000 0.208 170 L C 1.884 178.724 176.870 -0.051 0.000 1.077 170 L CA 1.633 56.446 54.840 -0.044 0.000 0.747 170 L CB -0.624 41.394 42.059 -0.070 0.000 0.896 170 L HN 0.261 nan 8.230 nan 0.000 0.432 171 L N -0.592 120.579 121.223 -0.086 0.000 2.083 171 L HA -0.202 4.140 4.340 0.003 0.000 0.209 171 L C 2.582 179.432 176.870 -0.035 0.000 1.083 171 L CA 1.611 56.415 54.840 -0.060 0.000 0.752 171 L CB -0.507 41.500 42.059 -0.087 0.000 0.899 171 L HN 0.455 nan 8.230 nan 0.000 0.433 172 E N 0.101 120.291 120.200 -0.017 0.000 2.072 172 E HA -0.178 4.173 4.350 0.003 0.000 0.191 172 E C 2.101 178.685 176.600 -0.028 0.000 0.985 172 E CA 1.521 57.933 56.400 0.019 0.000 0.801 172 E CB 0.197 29.962 29.700 0.107 0.000 0.750 172 E HN 0.420 nan 8.360 nan 0.000 0.452 173 V N -1.785 118.063 119.914 -0.111 0.000 2.871 173 V HA 0.098 4.220 4.120 0.003 0.000 0.256 173 V C 2.223 178.236 176.094 -0.135 0.000 1.082 173 V CA 0.998 63.145 62.300 -0.254 0.000 1.105 173 V CB -0.540 31.017 31.823 -0.443 0.000 0.713 173 V HN 0.288 nan 8.190 nan 0.000 0.473 174 A N 2.399 125.176 122.820 -0.071 0.000 1.881 174 A HA -0.163 4.158 4.320 0.003 0.000 0.219 174 A C 0.995 178.562 177.584 -0.029 0.000 1.215 174 A CA 2.611 54.628 52.037 -0.033 0.000 0.648 174 A CB -2.193 16.803 19.000 -0.006 0.000 0.832 174 A HN 0.652 nan 8.150 nan 0.000 0.455 175 P HA -0.072 nan 4.420 nan 0.000 0.223 175 P C 1.374 178.663 177.300 -0.019 0.000 1.151 175 P CA 0.901 63.994 63.100 -0.012 0.000 0.787 175 P CB -0.177 31.521 31.700 -0.003 0.000 0.788 176 L N -1.009 120.191 121.223 -0.038 0.000 2.291 176 L HA 0.038 4.380 4.340 0.003 0.000 0.214 176 L C 2.359 179.202 176.870 -0.045 0.000 1.120 176 L CA 1.301 56.117 54.840 -0.039 0.000 0.799 176 L CB -0.691 41.328 42.059 -0.067 0.000 0.925 176 L HN -0.036 nan 8.230 nan 0.000 0.446 177 A N -0.949 121.838 122.820 -0.056 0.000 2.431 177 A HA 0.453 4.775 4.320 0.003 0.000 0.239 177 A C 1.539 179.104 177.584 -0.031 0.000 1.230 177 A CA 0.535 52.544 52.037 -0.047 0.000 0.928 177 A CB 0.294 19.255 19.000 -0.064 0.000 1.006 177 A HN 0.398 nan 8.150 nan 0.000 0.520 178 G N -0.267 108.519 108.800 -0.024 0.000 2.137 178 G HA2 -0.192 3.770 3.960 0.003 0.000 0.237 178 G HA3 -0.192 3.770 3.960 0.003 0.000 0.237 178 G C 0.038 174.928 174.900 -0.017 0.000 1.002 178 G CA 0.244 45.334 45.100 -0.017 0.000 0.702 178 G HN 0.433 nan 8.290 nan 0.000 0.515 179 L N -0.425 120.790 121.223 -0.013 0.000 2.417 179 L HA 0.410 4.752 4.340 0.003 0.000 0.268 179 L C 0.830 177.712 176.870 0.021 0.000 1.158 179 L CA -0.060 54.780 54.840 -0.001 0.000 0.819 179 L CB 0.777 42.843 42.059 0.012 0.000 1.112 179 L HN 0.045 nan 8.230 nan 0.000 0.458 180 K N 2.486 122.907 120.400 0.035 0.000 2.419 180 K HA 0.378 4.700 4.320 0.003 0.000 0.244 180 K C -1.033 175.624 176.600 0.096 0.000 1.045 180 K CA -0.438 55.883 56.287 0.058 0.000 1.004 180 K CB 1.424 33.953 32.500 0.049 0.000 1.376 180 K HN 0.274 nan 8.250 nan 0.000 0.460 181 V N 3.261 123.241 119.914 0.110 0.000 2.607 181 V HA 0.322 4.444 4.120 0.003 0.000 0.289 181 V C 0.244 176.460 176.094 0.204 0.000 1.053 181 V CA -0.580 61.809 62.300 0.149 0.000 0.996 181 V CB 0.987 32.882 31.823 0.119 0.000 0.995 181 V HN 0.637 nan 8.190 nan 0.000 0.476 182 R N 3.151 123.799 120.500 0.246 0.000 2.476 182 R HA 0.696 5.038 4.340 0.003 0.000 0.305 182 R C -1.590 174.872 176.300 0.270 0.000 0.965 182 R CA -0.615 55.677 56.100 0.321 0.000 0.867 182 R CB 2.112 32.635 30.300 0.371 0.000 1.176 182 R HN 0.504 nan 8.270 nan 0.000 0.447 183 V N 1.756 121.789 119.914 0.199 0.000 2.459 183 V HA 0.741 4.863 4.120 0.003 0.000 0.295 183 V C -0.255 175.876 176.094 0.063 0.000 1.029 183 V CA -0.821 61.626 62.300 0.245 0.000 0.874 183 V CB 1.741 33.750 31.823 0.310 0.000 0.985 183 V HN 0.905 nan 8.190 nan 0.000 0.438 184 A N 3.379 126.323 122.820 0.208 0.000 2.357 184 A HA 0.869 5.190 4.320 0.003 0.000 0.295 184 A C -0.131 177.748 177.584 0.491 0.000 1.121 184 A CA -0.271 51.844 52.037 0.131 0.000 0.742 184 A CB 1.448 20.513 19.000 0.109 0.000 1.181 184 A HN 0.999 nan 8.150 nan 0.000 0.454 185 T N 0.152 114.945 114.554 0.399 0.000 2.883 185 T HA 0.837 5.188 4.350 0.003 0.000 0.296 185 T C -3.290 171.486 174.700 0.127 0.000 1.117 185 T CA -2.146 60.096 62.100 0.237 0.000 1.006 185 T CB 1.831 70.895 68.868 0.327 0.000 1.191 185 T HN 0.231 nan 8.240 nan 0.000 0.508 186 P HA 0.349 nan 4.420 nan 0.000 0.274 186 P C -0.734 176.602 177.300 0.059 0.000 1.246 186 P CA -0.619 62.246 63.100 -0.392 0.000 0.795 186 P CB 0.374 31.367 31.700 -1.179 0.000 1.006 187 K N 1.154 121.523 120.400 -0.050 0.000 2.451 187 K HA 0.315 4.636 4.320 0.003 0.000 0.280 187 K C 1.170 177.810 176.600 0.068 0.000 1.020 187 K CA 1.329 57.593 56.287 -0.038 0.000 1.008 187 K CB -1.094 31.264 32.500 -0.235 0.000 0.917 187 K HN 0.687 nan 8.250 nan 0.000 0.478 188 G N 3.194 112.026 108.800 0.054 0.000 2.199 188 G HA2 -0.290 3.672 3.960 0.003 0.000 0.254 188 G HA3 -0.290 3.672 3.960 0.003 0.000 0.254 188 G C 0.324 175.096 174.900 -0.212 0.000 0.982 188 G CA 0.523 45.560 45.100 -0.105 0.000 0.632 188 G HN 0.625 nan 8.290 nan 0.000 0.529 189 Y N 1.404 121.677 120.300 -0.045 0.000 2.636 189 Y HA 0.457 5.009 4.550 0.003 0.000 0.260 189 Y C 1.066 176.985 175.900 0.033 0.000 1.177 189 Y CA -0.248 57.839 58.100 -0.023 0.000 1.209 189 Y CB 0.502 38.900 38.460 -0.103 0.000 1.166 189 Y HN 0.317 nan 8.280 nan 0.000 0.531 190 E N 2.155 122.437 120.200 0.136 0.000 2.392 190 E HA 0.135 4.487 4.350 0.003 0.000 0.259 190 E C -2.246 174.323 176.600 -0.052 0.000 1.108 190 E CA -1.719 54.706 56.400 0.042 0.000 0.916 190 E CB -0.004 29.593 29.700 -0.171 0.000 0.989 190 E HN 0.026 nan 8.360 nan 0.000 0.432 191 P HA 0.024 nan 4.420 nan 0.000 0.282 191 P C -0.550 176.656 177.300 -0.157 0.000 1.259 191 P CA -0.492 62.535 63.100 -0.122 0.000 0.826 191 P CB 0.668 32.285 31.700 -0.138 0.000 1.064 192 D N 1.919 122.243 120.400 -0.127 0.000 2.629 192 D HA -0.086 4.556 4.640 0.003 0.000 0.228 192 D C -1.333 174.885 176.300 -0.136 0.000 1.127 192 D CA -0.678 53.250 54.000 -0.119 0.000 0.855 192 D CB 0.672 41.416 40.800 -0.094 0.000 1.180 192 D HN 0.111 nan 8.370 nan 0.000 0.484 193 P HA -0.088 nan 4.420 nan 0.000 0.215 193 P C 1.313 178.556 177.300 -0.096 0.000 1.153 193 P CA 1.475 64.493 63.100 -0.137 0.000 0.853 193 P CB 0.002 31.633 31.700 -0.115 0.000 0.788 194 G N -0.206 108.548 108.800 -0.076 0.000 2.440 194 G HA2 -0.243 3.718 3.960 0.003 0.000 0.218 194 G HA3 -0.243 3.718 3.960 0.003 0.000 0.218 194 G C 1.530 176.399 174.900 -0.050 0.000 1.154 194 G CA 0.552 45.619 45.100 -0.054 0.000 0.767 194 G HN 0.223 nan 8.290 nan 0.000 0.552 195 L N -0.255 120.930 121.223 -0.063 0.000 2.046 195 L HA -0.018 4.324 4.340 0.003 0.000 0.208 195 L C 2.959 179.799 176.870 -0.051 0.000 1.077 195 L CA 0.577 55.382 54.840 -0.057 0.000 0.747 195 L CB -0.340 41.673 42.059 -0.077 0.000 0.896 195 L HN 0.215 nan 8.230 nan 0.000 0.432 196 L N 0.078 121.261 121.223 -0.067 0.000 1.994 196 L HA -0.254 4.088 4.340 0.003 0.000 0.208 196 L C 2.762 179.619 176.870 -0.021 0.000 1.071 196 L CA 1.855 56.665 54.840 -0.050 0.000 0.745 196 L CB -0.516 41.487 42.059 -0.093 0.000 0.892 196 L HN 0.341 nan 8.230 nan 0.000 0.431 197 K N -0.110 120.272 120.400 -0.030 0.000 2.097 197 K HA -0.181 4.141 4.320 0.003 0.000 0.206 197 K C 2.100 178.699 176.600 -0.002 0.000 1.049 197 K CA 1.254 57.535 56.287 -0.011 0.000 0.933 197 K CB -0.372 32.117 32.500 -0.019 0.000 0.717 197 K HN 0.176 nan 8.250 nan 0.000 0.442 198 R N 0.309 120.803 120.500 -0.009 0.000 2.237 198 R HA 0.027 4.369 4.340 0.003 0.000 0.219 198 R C 1.904 178.206 176.300 0.003 0.000 1.080 198 R CA 1.019 57.118 56.100 -0.002 0.000 0.995 198 R CB -0.114 30.183 30.300 -0.005 0.000 0.875 198 R HN 0.404 nan 8.270 nan 0.000 0.462 199 A N 0.495 123.318 122.820 0.004 0.000 2.303 199 A HA 0.063 4.385 4.320 0.003 0.000 0.217 199 A C 0.155 177.756 177.584 0.029 0.000 1.205 199 A CA -0.292 51.752 52.037 0.012 0.000 0.875 199 A CB 0.222 19.227 19.000 0.008 0.000 0.910 199 A HN 0.283 nan 8.150 nan 0.000 0.501 200 N N -0.674 118.045 118.700 0.030 0.000 2.727 200 N HA -0.174 4.568 4.740 0.003 0.000 0.249 200 N C 0.186 175.743 175.510 0.079 0.000 1.048 200 N CA 0.907 53.986 53.050 0.048 0.000 0.714 200 N CB -1.443 37.068 38.487 0.041 0.000 0.959 200 N HN 0.750 nan 8.380 nan 0.000 0.544 201 A N 0.100 122.970 122.820 0.083 0.000 2.322 201 A HA 0.525 4.847 4.320 0.003 0.000 0.269 201 A C 0.189 177.891 177.584 0.197 0.000 1.094 201 A CA -0.426 51.690 52.037 0.130 0.000 0.807 201 A CB 0.384 19.444 19.000 0.100 0.000 1.047 201 A HN 0.275 nan 8.150 nan 0.000 0.487 202 F N 1.928 121.931 119.950 0.088 0.000 2.410 202 F HA 0.588 5.117 4.527 0.003 0.000 0.348 202 F C -0.830 175.060 175.800 0.149 0.000 1.106 202 F CA -1.141 56.913 58.000 0.091 0.000 1.163 202 F CB 0.584 39.616 39.000 0.053 0.000 1.129 202 F HN 0.445 nan 8.300 nan 0.000 0.516 203 F N 5.364 124.860 119.950 -0.757 0.000 2.551 203 F HA 0.640 5.169 4.527 0.003 0.000 0.316 203 F C -0.772 174.476 175.800 -0.920 0.000 1.089 203 F CA -0.173 57.435 58.000 -0.653 0.000 0.915 203 F CB 1.830 40.625 39.000 -0.341 0.000 1.186 203 F HN 0.636 nan 8.300 nan 0.000 0.456 204 T N 3.160 116.667 114.554 -1.745 0.000 2.802 204 T HA 0.271 4.623 4.350 0.003 0.000 0.311 204 T C -0.515 173.470 174.700 -1.190 0.000 1.405 204 T CA -0.483 60.868 62.100 -1.248 0.000 1.016 204 T CB 1.031 69.494 68.868 -0.676 0.000 1.352 204 T HN 0.736 nan 8.240 nan 0.000 0.498 205 H N 0.952 119.730 119.070 -0.486 0.000 2.551 205 H HA 0.266 4.824 4.556 0.003 0.000 0.271 205 H C -0.244 174.991 175.328 -0.154 0.000 0.984 205 H CA -0.007 55.917 56.048 -0.206 0.000 1.164 205 H CB 0.512 30.235 29.762 -0.064 0.000 1.437 205 H HN 0.430 nan 8.280 nan 0.000 0.550 206 D N 1.012 121.332 120.400 -0.132 0.000 2.392 206 D HA 0.148 4.790 4.640 0.003 0.000 0.228 206 D C -1.829 174.352 176.300 -0.200 0.000 1.074 206 D CA -2.425 51.475 54.000 -0.166 0.000 0.838 206 D CB 2.064 42.815 40.800 -0.082 0.000 1.067 206 D HN -0.035 nan 8.370 nan 0.000 0.511 207 P HA -0.160 nan 4.420 nan 0.000 0.216 207 P C 1.241 178.478 177.300 -0.105 0.000 1.150 207 P CA 1.175 64.123 63.100 -0.255 0.000 0.843 207 P CB 0.335 31.779 31.700 -0.425 0.000 0.787 208 K N 0.307 120.645 120.400 -0.104 0.000 2.057 208 K HA -0.202 4.120 4.320 0.003 0.000 0.207 208 K C 1.954 178.551 176.600 -0.006 0.000 1.049 208 K CA 1.547 57.805 56.287 -0.048 0.000 0.931 208 K CB -0.246 32.223 32.500 -0.050 0.000 0.714 208 K HN 0.082 nan 8.250 nan 0.000 0.440 209 E N -0.214 119.995 120.200 0.016 0.000 2.077 209 E HA -0.182 4.170 4.350 0.003 0.000 0.193 209 E C 1.907 178.610 176.600 0.172 0.000 0.989 209 E CA 1.111 57.566 56.400 0.092 0.000 0.800 209 E CB -0.078 29.717 29.700 0.160 0.000 0.746 209 E HN 0.450 nan 8.360 nan 0.000 0.452 210 A N 1.047 123.972 122.820 0.175 0.000 1.898 210 A HA -0.042 4.280 4.320 0.003 0.000 0.216 210 A C 2.293 179.965 177.584 0.147 0.000 1.181 210 A CA 1.558 53.733 52.037 0.229 0.000 0.620 210 A CB -0.421 18.670 19.000 0.152 0.000 0.819 210 A HN 0.293 nan 8.150 nan 0.000 0.442 211 A N -0.984 121.887 122.820 0.085 0.000 1.970 211 A HA 0.270 4.592 4.320 0.003 0.000 0.216 211 A C 0.986 178.588 177.584 0.030 0.000 1.170 211 A CA 0.208 52.283 52.037 0.064 0.000 0.645 211 A CB -0.532 18.494 19.000 0.043 0.000 0.816 211 A HN 0.498 nan 8.150 nan 0.000 0.447 212 L N 0.996 122.225 121.223 0.010 0.000 2.737 212 L HA 0.279 4.621 4.340 0.003 0.000 0.275 212 L C 1.403 178.249 176.870 -0.041 0.000 1.179 212 L CA 1.501 56.330 54.840 -0.019 0.000 0.970 212 L CB -0.638 41.404 42.059 -0.029 0.000 1.268 212 L HN 0.755 nan 8.230 nan 0.000 0.485 213 G N 2.871 111.640 108.800 -0.051 0.000 2.168 213 G HA2 -0.255 3.707 3.960 0.003 0.000 0.263 213 G HA3 -0.255 3.707 3.960 0.003 0.000 0.263 213 G C 0.577 175.399 174.900 -0.130 0.000 0.977 213 G CA 0.394 45.440 45.100 -0.089 0.000 0.659 213 G HN 1.199 nan 8.290 nan 0.000 0.533 214 A N -0.950 121.829 122.820 -0.068 0.000 2.406 214 A HA 0.613 4.935 4.320 0.003 0.000 0.243 214 A C 0.931 178.457 177.584 -0.097 0.000 1.082 214 A CA 1.048 53.055 52.037 -0.050 0.000 0.786 214 A CB 0.250 19.284 19.000 0.056 0.000 1.029 214 A HN 0.559 nan 8.150 nan 0.000 0.495 215 H N -0.180 118.846 119.070 -0.072 0.000 2.512 215 H HA 0.421 4.979 4.556 0.003 0.000 0.279 215 H C 0.637 176.009 175.328 0.073 0.000 0.999 215 H CA 1.409 57.356 56.048 -0.168 0.000 1.283 215 H CB 0.286 29.687 29.762 -0.601 0.000 1.421 215 H HN 0.821 nan 8.280 nan 0.000 0.554 216 A N 0.317 123.268 122.820 0.218 0.000 2.589 216 A HA 0.493 4.815 4.320 0.003 0.000 0.296 216 A C -2.055 175.665 177.584 0.226 0.000 1.062 216 A CA -0.641 51.544 52.037 0.248 0.000 0.686 216 A CB 1.279 20.439 19.000 0.268 0.000 1.282 216 A HN 0.067 nan 8.150 nan 0.000 0.404 217 L N 1.614 122.990 121.223 0.255 0.000 2.341 217 L HA 0.755 5.097 4.340 0.003 0.000 0.278 217 L C -1.697 175.369 176.870 0.328 0.000 1.005 217 L CA -0.551 54.456 54.840 0.278 0.000 0.818 217 L CB 1.413 43.629 42.059 0.261 0.000 1.259 217 L HN 0.691 nan 8.230 nan 0.000 0.418 218 Y N 3.551 123.887 120.300 0.061 0.000 2.361 218 Y HA 0.709 5.260 4.550 0.003 0.000 0.337 218 Y C -0.451 175.137 175.900 -0.519 0.000 0.965 218 Y CA -0.703 57.314 58.100 -0.138 0.000 1.091 218 Y CB 1.876 40.358 38.460 0.038 0.000 1.182 218 Y HN 0.732 nan 8.280 nan 0.000 0.450 219 T N 3.588 118.009 114.554 -0.222 0.000 2.716 219 T HA 0.649 5.001 4.350 0.003 0.000 0.286 219 T C -1.989 172.167 174.700 -0.907 0.000 1.052 219 T CA -0.273 61.374 62.100 -0.754 0.000 1.024 219 T CB 1.942 70.638 68.868 -0.285 0.000 1.349 219 T HN 0.778 nan 8.240 nan 0.000 0.525 220 D N -0.671 119.190 120.400 -0.898 0.000 2.764 220 D HA 0.361 5.002 4.640 0.003 0.000 0.293 220 D C -0.601 175.362 176.300 -0.563 0.000 1.287 220 D CA -0.067 53.431 54.000 -0.836 0.000 0.768 220 D CB 0.776 41.393 40.800 -0.306 0.000 1.288 220 D HN 0.601 nan 8.370 nan 0.000 0.426 221 V N -0.683 118.975 119.914 -0.426 0.000 3.032 221 V HA 0.312 4.434 4.120 0.003 0.000 0.307 221 V C -0.014 175.928 176.094 -0.253 0.000 1.097 221 V CA -0.135 61.888 62.300 -0.462 0.000 1.191 221 V CB 0.176 31.718 31.823 -0.468 0.000 0.964 221 V HN 0.401 nan 8.190 nan 0.000 0.494 222 W N 1.712 122.844 121.300 -0.280 0.000 2.375 222 W HA 0.814 5.475 4.660 0.003 0.000 0.336 222 W C 0.378 176.793 176.519 -0.173 0.000 1.160 222 W CA 0.119 57.187 57.345 -0.461 0.000 1.266 222 W CB 0.761 29.636 29.460 -0.974 0.000 1.195 222 W HN 1.296 nan 8.180 nan 0.000 0.599 233 K N 1.267 121.715 120.400 0.080 0.000 2.025 233 K HA -0.016 4.306 4.320 0.003 0.000 0.207 233 K C 2.367 179.031 176.600 0.108 0.000 1.049 233 K CA 1.582 57.916 56.287 0.079 0.000 0.933 233 K CB -0.089 32.456 32.500 0.074 0.000 0.714 233 K HN -0.018 nan 8.250 nan 0.000 0.438 234 R N 1.004 121.600 120.500 0.159 0.000 2.080 234 R HA -0.137 4.205 4.340 0.003 0.000 0.236 234 R C 2.099 178.507 176.300 0.180 0.000 1.137 234 R CA 1.321 57.560 56.100 0.231 0.000 0.943 234 R CB -0.186 30.280 30.300 0.277 0.000 0.846 234 R HN 0.053 nan 8.270 nan 0.000 0.431 235 L N 0.893 122.218 121.223 0.171 0.000 2.127 235 L HA -0.150 4.192 4.340 0.003 0.000 0.211 235 L C 2.551 179.465 176.870 0.072 0.000 1.089 235 L CA 1.691 56.631 54.840 0.166 0.000 0.757 235 L CB -1.349 40.837 42.059 0.213 0.000 0.899 235 L HN 0.349 nan 8.230 nan 0.000 0.434 236 R N 0.046 120.578 120.500 0.053 0.000 2.090 236 R HA -0.132 4.210 4.340 0.003 0.000 0.228 236 R C 1.816 178.084 176.300 -0.052 0.000 1.110 236 R CA 1.183 57.294 56.100 0.019 0.000 0.973 236 R CB 0.093 30.409 30.300 0.027 0.000 0.869 236 R HN 0.300 nan 8.270 nan 0.000 0.440 237 D N -0.321 120.009 120.400 -0.116 0.000 2.219 237 D HA -0.148 4.494 4.640 0.003 0.000 0.205 237 D C 0.946 176.900 176.300 -0.577 0.000 0.970 237 D CA 1.106 54.927 54.000 -0.298 0.000 0.851 237 D CB -0.042 40.556 40.800 -0.337 0.000 0.943 237 D HN 0.230 nan 8.370 nan 0.000 0.488 238 F N 0.504 120.094 119.950 -0.600 0.000 2.773 238 F HA 0.094 4.622 4.527 0.003 0.000 0.304 238 F C 0.951 176.590 175.800 -0.267 0.000 1.129 238 F CA -0.452 57.035 58.000 -0.854 0.000 1.378 238 F CB -0.144 37.667 39.000 -1.982 0.000 1.095 238 F HN -0.257 nan 8.300 nan 0.000 0.565 239 Q N 1.070 120.882 119.800 0.020 0.000 2.262 239 Q HA 0.276 4.617 4.340 0.003 0.000 0.298 239 Q C 1.120 177.226 176.000 0.175 0.000 1.083 239 Q CA 1.010 56.881 55.803 0.113 0.000 0.962 239 Q CB 0.216 28.991 28.738 0.063 0.000 1.104 239 Q HN 0.552 nan 8.270 nan 0.000 0.376 240 G N 3.264 112.169 108.800 0.175 0.000 2.175 240 G HA2 -0.285 3.677 3.960 0.003 0.000 0.244 240 G HA3 -0.285 3.677 3.960 0.003 0.000 0.244 240 G C 0.268 175.177 174.900 0.015 0.000 0.982 240 G CA 0.147 45.288 45.100 0.067 0.000 0.641 240 G HN 0.604 nan 8.290 nan 0.000 0.527 241 F N 1.166 121.203 119.950 0.145 0.000 2.727 241 F HA 0.329 4.858 4.527 0.003 0.000 0.302 241 F C 1.594 177.610 175.800 0.361 0.000 1.097 241 F CA 0.511 58.650 58.000 0.231 0.000 1.330 241 F CB 0.493 39.651 39.000 0.262 0.000 1.084 241 F HN 0.317 nan 8.300 nan 0.000 0.578 242 Q N 1.706 121.807 119.800 0.501 0.000 2.300 242 Q HA 0.094 4.436 4.340 0.003 0.000 0.280 242 Q C -0.505 175.598 176.000 0.171 0.000 1.033 242 Q CA -0.064 55.953 55.803 0.356 0.000 0.903 242 Q CB 0.925 29.828 28.738 0.274 0.000 1.195 242 Q HN 0.001 nan 8.270 nan 0.000 0.386 243 V N 6.262 126.245 119.914 0.115 0.000 2.299 243 V HA 0.111 4.233 4.120 0.003 0.000 0.255 243 V C -0.266 175.735 176.094 -0.155 0.000 1.100 243 V CA -0.511 61.776 62.300 -0.023 0.000 0.938 243 V CB -0.466 31.363 31.823 0.009 0.000 1.139 243 V HN 0.808 nan 8.190 nan 0.000 0.490 244 N N 3.204 121.840 118.700 -0.108 0.000 2.563 244 N HA 0.472 5.214 4.740 0.003 0.000 0.288 244 N C 1.444 176.869 175.510 -0.143 0.000 1.246 244 N CA -0.227 52.757 53.050 -0.110 0.000 0.946 244 N CB 0.595 39.065 38.487 -0.029 0.000 1.213 244 N HN 0.201 nan 8.380 nan 0.000 0.578 245 G N -0.545 108.192 108.800 -0.104 0.000 2.503 245 G HA2 -0.294 3.668 3.960 0.003 0.000 0.221 245 G HA3 -0.294 3.668 3.960 0.003 0.000 0.221 245 G C 1.021 175.881 174.900 -0.067 0.000 1.131 245 G CA 0.761 45.809 45.100 -0.087 0.000 0.756 245 G HN 0.597 nan 8.290 nan 0.000 0.572 246 E N -0.067 120.103 120.200 -0.050 0.000 2.047 246 E HA -0.060 4.292 4.350 0.003 0.000 0.191 246 E C 2.526 179.101 176.600 -0.042 0.000 0.987 246 E CA 0.545 56.923 56.400 -0.036 0.000 0.799 246 E CB -0.493 29.193 29.700 -0.024 0.000 0.752 246 E HN 0.401 nan 8.360 nan 0.000 0.449 247 L N 0.852 122.044 121.223 -0.052 0.000 2.141 247 L HA -0.090 4.252 4.340 0.003 0.000 0.209 247 L C 2.272 179.112 176.870 -0.051 0.000 1.094 247 L CA 1.058 55.869 54.840 -0.048 0.000 0.763 247 L CB -0.323 41.709 42.059 -0.045 0.000 0.908 247 L HN 0.059 nan 8.230 nan 0.000 0.437 248 L N -0.892 120.280 121.223 -0.084 0.000 2.265 248 L HA -0.221 4.121 4.340 0.003 0.000 0.215 248 L C 2.239 179.092 176.870 -0.029 0.000 1.117 248 L CA 1.038 55.836 54.840 -0.071 0.000 0.782 248 L CB -0.530 41.452 42.059 -0.127 0.000 0.914 248 L HN 0.239 nan 8.230 nan 0.000 0.441 249 K N 0.067 120.448 120.400 -0.031 0.000 2.442 249 K HA -0.054 4.268 4.320 0.003 0.000 0.198 249 K C 1.793 178.385 176.600 -0.014 0.000 1.042 249 K CA 0.670 56.947 56.287 -0.018 0.000 0.958 249 K CB 0.037 32.525 32.500 -0.020 0.000 0.766 249 K HN 0.354 nan 8.250 nan 0.000 0.474 250 L N 0.815 122.029 121.223 -0.015 0.000 2.418 250 L HA 0.052 4.394 4.340 0.003 0.000 0.218 250 L C 0.883 177.746 176.870 -0.011 0.000 1.125 250 L CA 0.045 54.876 54.840 -0.014 0.000 0.835 250 L CB -0.220 41.831 42.059 -0.014 0.000 0.953 250 L HN 0.104 nan 8.230 nan 0.000 0.454 251 L N 0.400 121.624 121.223 0.001 0.000 2.476 251 L HA 0.119 4.461 4.340 0.003 0.000 0.255 251 L C 1.009 177.870 176.870 -0.016 0.000 1.218 251 L CA -0.324 54.518 54.840 0.004 0.000 0.819 251 L CB 0.176 42.261 42.059 0.043 0.000 1.119 251 L HN 0.242 nan 8.230 nan 0.000 0.485 252 R N 0.446 120.919 120.500 -0.046 0.000 2.707 252 R HA 0.199 4.541 4.340 0.003 0.000 0.270 252 R C -2.093 174.206 176.300 -0.002 0.000 1.083 252 R CA -1.263 54.802 56.100 -0.058 0.000 1.182 252 R CB -0.426 29.786 30.300 -0.147 0.000 1.084 252 R HN 0.247 nan 8.270 nan 0.000 0.528 253 P HA -0.261 nan 4.420 nan 0.000 0.216 253 P C 0.563 177.906 177.300 0.071 0.000 1.154 253 P CA 1.653 64.773 63.100 0.033 0.000 0.865 253 P CB 0.013 31.728 31.700 0.025 0.000 0.789 254 E N -0.183 120.084 120.200 0.111 0.000 2.476 254 E HA 0.085 4.437 4.350 0.003 0.000 0.191 254 E C 0.895 177.682 176.600 0.313 0.000 1.064 254 E CA 0.033 56.553 56.400 0.200 0.000 0.866 254 E CB -0.739 29.127 29.700 0.277 0.000 0.952 254 E HN 0.043 nan 8.360 nan 0.000 0.492 255 G N 1.367 110.304 108.800 0.228 0.000 2.544 255 G HA2 0.339 4.301 3.960 0.003 0.000 0.242 255 G HA3 0.339 4.301 3.960 0.003 0.000 0.242 255 G C 0.190 175.244 174.900 0.256 0.000 1.247 255 G CA 0.149 45.417 45.100 0.280 0.000 0.840 255 G HN 0.193 nan 8.290 nan 0.000 0.578 256 V N -0.700 119.395 119.914 0.301 0.000 3.126 256 V HA 0.855 4.977 4.120 0.003 0.000 0.314 256 V C -0.980 175.264 176.094 0.251 0.000 1.138 256 V CA -1.475 60.951 62.300 0.211 0.000 1.034 256 V CB 1.952 33.845 31.823 0.117 0.000 1.075 256 V HN 0.622 nan 8.190 nan 0.000 0.442 257 F N 1.996 121.958 119.950 0.020 0.000 2.458 257 F HA 0.850 5.379 4.527 0.003 0.000 0.336 257 F C -0.920 174.835 175.800 -0.075 0.000 1.114 257 F CA -1.481 56.516 58.000 -0.006 0.000 0.987 257 F CB 1.287 40.288 39.000 0.002 0.000 1.130 257 F HN 0.556 nan 8.300 nan 0.000 0.458 258 L N 5.937 126.767 121.223 -0.654 0.000 2.354 258 L HA 0.531 4.873 4.340 0.003 0.000 0.269 258 L C -1.273 175.018 176.870 -0.966 0.000 1.005 258 L CA -0.919 53.423 54.840 -0.830 0.000 0.819 258 L CB 2.198 43.708 42.059 -0.915 0.000 1.311 258 L HN 0.599 nan 8.230 nan 0.000 0.423 259 H N 0.635 119.213 119.070 -0.821 0.000 3.137 259 H HA 0.152 4.710 4.556 0.003 0.000 0.336 259 H C -0.040 175.115 175.328 -0.289 0.000 1.055 259 H CA -0.859 54.900 56.048 -0.480 0.000 1.349 259 H CB 1.910 31.300 29.762 -0.620 0.000 1.939 259 H HN 0.743 nan 8.280 nan 0.000 0.487 260 C N 3.836 123.232 119.300 0.161 0.000 2.398 260 C HA -0.021 4.441 4.460 0.003 0.000 0.276 260 C C 1.152 176.197 174.990 0.092 0.000 1.222 260 C CA 0.820 59.919 59.018 0.135 0.000 1.746 260 C CB -1.229 26.591 27.740 0.134 0.000 2.039 260 C HN 0.781 nan 8.230 nan 0.000 0.470 261 L N -1.699 119.658 121.223 0.222 0.000 0.584 261 L HA -0.076 4.266 4.340 0.003 0.000 0.356 261 L C -2.451 174.403 176.870 -0.026 0.000 1.004 261 L CA -0.686 54.123 54.840 -0.051 0.000 1.223 261 L CB -0.881 41.088 42.059 -0.150 0.000 0.013 261 L HN 0.102 nan 8.230 nan 0.000 0.091 262 P HA 0.418 nan 4.420 nan 0.000 0.276 262 P C -0.974 176.141 177.300 -0.308 0.000 1.252 262 P CA -0.477 62.525 63.100 -0.163 0.000 0.802 262 P CB 1.162 32.816 31.700 -0.076 0.000 1.035 263 A N 1.016 123.513 122.820 -0.539 0.000 2.310 263 A HA 0.302 4.623 4.320 0.003 0.000 0.299 263 A C -0.298 176.935 177.584 -0.585 0.000 1.147 263 A CA -0.538 51.032 52.037 -0.779 0.000 0.818 263 A CB -0.214 18.006 19.000 -1.299 0.000 1.096 263 A HN 0.645 nan 8.150 nan 0.000 0.495 264 H N 1.778 120.572 119.070 -0.460 0.000 2.702 264 H HA 0.224 4.781 4.556 0.003 0.000 0.252 264 H C -1.099 174.062 175.328 -0.278 0.000 1.493 264 H CA -0.419 55.437 56.048 -0.320 0.000 1.273 264 H CB -0.039 29.559 29.762 -0.273 0.000 1.537 264 H HN 0.641 nan 8.280 nan 0.000 0.547 265 Y N 0.992 121.314 120.300 0.036 0.000 2.805 265 Y HA 0.011 4.563 4.550 0.003 0.000 0.331 265 Y C 1.652 177.555 175.900 0.004 0.000 1.241 265 Y CA 1.391 59.496 58.100 0.008 0.000 1.546 265 Y CB 0.383 38.856 38.460 0.021 0.000 1.248 265 Y HN 0.919 nan 8.280 nan 0.000 0.559 266 G N 1.688 110.589 108.800 0.169 0.000 2.232 266 G HA2 -0.227 3.735 3.960 0.003 0.000 0.226 266 G HA3 -0.227 3.735 3.960 0.003 0.000 0.226 266 G C 0.738 175.687 174.900 0.082 0.000 0.996 266 G CA 0.331 45.498 45.100 0.112 0.000 0.626 266 G HN 0.554 nan 8.290 nan 0.000 0.509 267 E N -0.118 120.067 120.200 -0.025 0.000 3.172 267 E HA 0.173 4.525 4.350 0.003 0.000 0.339 267 E C 1.963 178.252 176.600 -0.517 0.000 0.677 267 E CA 0.077 56.341 56.400 -0.226 0.000 1.512 267 E CB -0.204 29.253 29.700 -0.406 0.000 2.231 267 E HN 0.268 nan 8.360 nan 0.000 0.534 268 E N 1.246 120.796 120.200 -1.083 0.000 2.418 268 E HA -0.050 4.302 4.350 0.003 0.000 0.197 268 E C 0.676 177.205 176.600 -0.118 0.000 1.026 268 E CA 0.906 56.853 56.400 -0.755 0.000 0.862 268 E CB 0.496 29.532 29.700 -1.107 0.000 0.799 268 E HN 0.147 nan 8.360 nan 0.000 0.518 269 T N -0.860 113.671 114.554 -0.039 0.000 2.653 269 T HA 0.425 4.777 4.350 0.003 0.000 0.306 269 T C -1.472 173.341 174.700 0.188 0.000 1.426 269 T CA 0.121 62.293 62.100 0.119 0.000 1.008 269 T CB 1.181 70.236 68.868 0.310 0.000 1.692 269 T HN 0.266 nan 8.240 nan 0.000 0.483 270 T N -1.216 113.484 114.554 0.244 0.000 2.883 270 T HA 0.561 4.913 4.350 0.003 0.000 0.296 270 T C 0.640 175.472 174.700 0.220 0.000 1.117 270 T CA -0.648 61.604 62.100 0.254 0.000 1.006 270 T CB 1.770 70.683 68.868 0.075 0.000 1.191 270 T HN 0.582 nan 8.240 nan 0.000 0.508 271 E N 0.144 120.231 120.200 -0.188 0.000 2.110 271 E HA -0.172 4.180 4.350 0.003 0.000 0.193 271 E C 1.816 178.449 176.600 0.054 0.000 0.988 271 E CA 1.225 57.453 56.400 -0.286 0.000 0.804 271 E CB 0.042 29.425 29.700 -0.528 0.000 0.745 271 E HN 0.858 nan 8.360 nan 0.000 0.458 272 E N 0.787 120.990 120.200 0.005 0.000 2.058 272 E HA -0.243 4.108 4.350 0.003 0.000 0.194 272 E C 2.022 178.657 176.600 0.059 0.000 0.997 272 E CA 1.214 57.630 56.400 0.028 0.000 0.801 272 E CB -0.074 29.621 29.700 -0.009 0.000 0.746 272 E HN 0.200 nan 8.360 nan 0.000 0.450 273 A N 0.590 123.423 122.820 0.023 0.000 1.858 273 A HA -0.135 4.187 4.320 0.003 0.000 0.216 273 A C 2.455 180.151 177.584 0.185 0.000 1.190 273 A CA 1.599 53.597 52.037 -0.066 0.000 0.617 273 A CB -0.796 17.988 19.000 -0.361 0.000 0.827 273 A HN 0.242 nan 8.150 nan 0.000 0.443 274 V N -0.466 119.637 119.914 0.314 0.000 2.407 274 V HA -0.233 3.889 4.120 0.003 0.000 0.248 274 V C 1.886 177.982 176.094 0.004 0.000 1.055 274 V CA 2.318 64.754 62.300 0.227 0.000 1.049 274 V CB -0.985 30.936 31.823 0.163 0.000 0.662 274 V HN 0.757 nan 8.190 nan 0.000 0.455 275 H N -0.901 118.288 119.070 0.199 0.000 2.594 275 H HA 0.434 4.992 4.556 0.003 0.000 0.279 275 H C 1.139 176.537 175.328 0.117 0.000 1.042 275 H CA 0.250 56.407 56.048 0.182 0.000 1.177 275 H CB 0.028 29.867 29.762 0.128 0.000 1.524 275 H HN 0.456 nan 8.280 nan 0.000 0.537 276 G N 1.158 110.064 108.800 0.177 0.000 2.621 276 G HA2 0.070 4.032 3.960 0.003 0.000 0.271 276 G HA3 0.070 4.032 3.960 0.003 0.000 0.271 276 G C -1.008 173.951 174.900 0.099 0.000 1.236 276 G CA -1.081 44.086 45.100 0.112 0.000 0.958 276 G HN 0.061 nan 8.290 nan 0.000 0.512 277 P HA -0.082 nan 4.420 nan 0.000 0.222 277 P C 1.292 178.630 177.300 0.064 0.000 1.147 277 P CA 0.860 63.995 63.100 0.059 0.000 0.790 277 P CB 0.289 32.013 31.700 0.041 0.000 0.780 278 R N -0.359 120.188 120.500 0.078 0.000 2.246 278 R HA 0.124 4.465 4.340 0.003 0.000 0.199 278 R C 1.344 177.729 176.300 0.141 0.000 0.984 278 R CA 0.026 56.186 56.100 0.100 0.000 1.015 278 R CB -0.165 30.195 30.300 0.100 0.000 0.930 278 R HN 0.109 nan 8.270 nan 0.000 0.475 279 S N 0.685 116.480 115.700 0.157 0.000 2.562 279 S HA 0.075 4.547 4.470 0.003 0.000 0.281 279 S C 0.747 175.371 174.600 0.041 0.000 1.333 279 S CA -0.084 58.206 58.200 0.150 0.000 1.052 279 S CB 0.575 63.866 63.200 0.152 0.000 0.884 279 S HN 0.163 nan 8.310 nan 0.000 0.506 280 R N 3.559 124.030 120.500 -0.048 0.000 2.590 280 R HA 0.175 4.517 4.340 0.003 0.000 0.410 280 R C 1.339 177.539 176.300 -0.168 0.000 1.010 280 R CA -0.023 56.029 56.100 -0.079 0.000 1.155 280 R CB -0.767 29.477 30.300 -0.094 0.000 1.455 280 R HN 0.534 nan 8.270 nan 0.000 0.567 281 V N 0.480 120.226 119.914 -0.280 0.000 2.324 281 V HA -0.264 3.858 4.120 0.003 0.000 0.250 281 V C 1.719 177.508 176.094 -0.509 0.000 1.060 281 V CA 2.060 64.063 62.300 -0.496 0.000 1.042 281 V CB -0.481 30.908 31.823 -0.724 0.000 0.650 281 V HN 0.131 nan 8.190 nan 0.000 0.450 282 F N -0.109 119.776 119.950 -0.108 0.000 2.456 282 F HA -0.013 4.516 4.527 0.003 0.000 0.298 282 F C 2.163 177.937 175.800 -0.043 0.000 1.104 282 F CA 0.934 58.893 58.000 -0.069 0.000 1.435 282 F CB -0.472 38.498 39.000 -0.051 0.000 1.078 282 F HN 0.192 nan 8.300 nan 0.000 0.546 283 D N -0.206 120.240 120.400 0.076 0.000 2.123 283 D HA -0.176 4.466 4.640 0.003 0.000 0.200 283 D C 2.197 178.503 176.300 0.011 0.000 0.976 283 D CA 0.852 54.883 54.000 0.052 0.000 0.831 283 D CB -0.463 40.346 40.800 0.014 0.000 0.974 283 D HN 0.321 nan 8.370 nan 0.000 0.469 284 Q N 0.452 120.212 119.800 -0.066 0.000 2.096 284 Q HA -0.167 4.175 4.340 0.003 0.000 0.204 284 Q C 1.979 177.937 176.000 -0.070 0.000 0.982 284 Q CA 1.644 57.385 55.803 -0.104 0.000 0.850 284 Q CB -0.001 28.609 28.738 -0.214 0.000 0.901 284 Q HN 0.191 nan 8.270 nan 0.000 0.422 285 A N 0.970 123.749 122.820 -0.068 0.000 1.855 285 A HA -0.243 4.078 4.320 0.003 0.000 0.215 285 A C 1.919 179.508 177.584 0.008 0.000 1.191 285 A CA 1.624 53.645 52.037 -0.026 0.000 0.613 285 A CB -0.810 18.198 19.000 0.013 0.000 0.829 285 A HN 0.623 nan 8.150 nan 0.000 0.442 286 E N -0.013 120.212 120.200 0.040 0.000 2.118 286 E HA -0.242 4.110 4.350 0.003 0.000 0.195 286 E C 1.279 177.863 176.600 -0.026 0.000 0.992 286 E CA 1.350 57.761 56.400 0.018 0.000 0.804 286 E CB -0.184 29.573 29.700 0.095 0.000 0.741 286 E HN 0.529 nan 8.360 nan 0.000 0.458 287 N N 0.560 119.297 118.700 0.062 0.000 2.519 287 N HA -0.100 4.642 4.740 0.003 0.000 0.186 287 N C 1.408 176.940 175.510 0.037 0.000 1.062 287 N CA 0.549 53.666 53.050 0.111 0.000 0.910 287 N CB -0.160 38.383 38.487 0.093 0.000 0.958 287 N HN 0.220 nan 8.380 nan 0.000 0.445 288 R N -0.071 120.423 120.500 -0.011 0.000 2.115 288 R HA -0.014 4.328 4.340 0.003 0.000 0.226 288 R C 1.874 178.158 176.300 -0.027 0.000 1.100 288 R CA 0.455 56.551 56.100 -0.007 0.000 0.980 288 R CB -0.176 30.122 30.300 -0.003 0.000 0.875 288 R HN 0.130 nan 8.270 nan 0.000 0.445 289 L N 0.349 121.502 121.223 -0.117 0.000 2.005 289 L HA -0.149 4.193 4.340 0.003 0.000 0.207 289 L C 1.999 178.792 176.870 -0.128 0.000 1.072 289 L CA 1.917 56.654 54.840 -0.172 0.000 0.744 289 L CB -0.601 41.274 42.059 -0.307 0.000 0.895 289 L HN 0.168 nan 8.230 nan 0.000 0.433 290 H N -0.603 118.512 119.070 0.075 0.000 2.387 290 H HA -0.093 4.465 4.556 0.002 0.000 0.299 290 H C 2.160 177.527 175.328 0.064 0.000 1.090 290 H CA 2.077 58.172 56.048 0.077 0.000 1.332 290 H CB -1.026 28.773 29.762 0.062 0.000 1.386 290 H HN 0.549 nan 8.280 nan 0.000 0.516 291 T N -1.279 113.363 114.554 0.146 0.000 2.904 291 T HA 0.117 4.468 4.350 0.003 0.000 0.267 291 T C 2.337 177.092 174.700 0.092 0.000 1.059 291 T CA 0.869 63.034 62.100 0.109 0.000 1.137 291 T CB -0.372 68.549 68.868 0.089 0.000 0.879 291 T HN 0.320 nan 8.240 nan 0.000 0.467 292 A N 2.230 125.093 122.820 0.073 0.000 1.898 292 A HA -0.009 4.313 4.320 0.003 0.000 0.216 292 A C 2.420 180.049 177.584 0.075 0.000 1.181 292 A CA 1.486 53.563 52.037 0.067 0.000 0.620 292 A CB -0.569 18.459 19.000 0.048 0.000 0.819 292 A HN 0.543 nan 8.150 nan 0.000 0.442 293 K N -0.227 120.226 120.400 0.088 0.000 2.057 293 K HA -0.054 4.267 4.320 0.003 0.000 0.207 293 K C 2.302 178.959 176.600 0.095 0.000 1.049 293 K CA 1.102 57.454 56.287 0.109 0.000 0.931 293 K CB -0.320 32.281 32.500 0.168 0.000 0.714 293 K HN 0.444 nan 8.250 nan 0.000 0.440 294 A N 0.949 123.825 122.820 0.093 0.000 1.877 294 A HA -0.135 4.186 4.320 0.003 0.000 0.216 294 A C 2.380 180.011 177.584 0.079 0.000 1.186 294 A CA 1.504 53.586 52.037 0.074 0.000 0.620 294 A CB -0.731 18.316 19.000 0.079 0.000 0.822 294 A HN 0.067 nan 8.150 nan 0.000 0.443 295 V N 0.189 120.157 119.914 0.090 0.000 2.261 295 V HA -0.267 3.854 4.120 0.003 0.000 0.246 295 V C 2.601 178.744 176.094 0.082 0.000 1.047 295 V CA 2.051 64.408 62.300 0.095 0.000 1.015 295 V CB -0.809 31.067 31.823 0.089 0.000 0.642 295 V HN 0.569 nan 8.190 nan 0.000 0.446 296 L N -0.879 120.389 121.223 0.075 0.000 2.046 296 L HA -0.195 4.147 4.340 0.003 0.000 0.208 296 L C 2.459 179.368 176.870 0.065 0.000 1.077 296 L CA 1.307 56.188 54.840 0.068 0.000 0.747 296 L CB -0.615 41.484 42.059 0.067 0.000 0.896 296 L HN 0.340 nan 8.230 nan 0.000 0.432 297 L N -0.537 120.725 121.223 0.064 0.000 2.017 297 L HA -0.178 4.164 4.340 0.003 0.000 0.208 297 L C 2.472 179.368 176.870 0.044 0.000 1.073 297 L CA 2.060 56.931 54.840 0.052 0.000 0.745 297 L CB -0.682 41.396 42.059 0.032 0.000 0.894 297 L HN 0.132 nan 8.230 nan 0.000 0.432 298 T N -0.127 114.457 114.554 0.050 0.000 2.746 298 T HA -0.150 4.202 4.350 0.003 0.000 0.267 298 T C 1.874 176.605 174.700 0.051 0.000 1.039 298 T CA 1.957 64.087 62.100 0.051 0.000 1.142 298 T CB -0.272 68.641 68.868 0.074 0.000 0.866 298 T HN 0.302 nan 8.240 nan 0.000 0.444 299 L N -0.393 120.866 121.223 0.060 0.000 2.270 299 L HA 0.145 4.487 4.340 0.003 0.000 0.210 299 L C 1.860 178.757 176.870 0.044 0.000 1.104 299 L CA 0.495 55.367 54.840 0.054 0.000 0.804 299 L CB -0.195 41.902 42.059 0.062 0.000 0.937 299 L HN 0.200 nan 8.230 nan 0.000 0.450 300 L N -0.505 120.746 121.223 0.047 0.000 2.513 300 L HA 0.074 4.416 4.340 0.003 0.000 0.222 300 L C 1.371 178.266 176.870 0.041 0.000 1.096 300 L CA 0.598 55.464 54.840 0.045 0.000 0.857 300 L CB -0.336 41.754 42.059 0.051 0.000 1.026 300 L HN 0.175 nan 8.230 nan 0.000 0.469 301 K N 0.000 120.424 120.400 0.040 0.000 2.780 301 K HA 0.000 4.322 4.320 0.003 0.000 0.191 301 K CA 0.000 56.309 56.287 0.036 0.000 0.838 301 K CB 0.000 32.519 32.500 0.032 0.000 1.064 301 K HN 0.000 nan 8.250 nan 0.000 0.543