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 2ht2_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.147 176.094 0.089 0.000 1.182 2 V CA 0.000 62.366 62.300 0.109 0.000 1.235 2 V CB 0.000 31.864 31.823 0.068 0.000 1.184 3 R N 3.523 124.095 120.500 0.118 0.000 2.664 3 R HA 0.853 5.198 4.340 0.008 0.000 0.286 3 R C -1.400 174.978 176.300 0.130 0.000 0.967 3 R CA -0.986 55.174 56.100 0.099 0.000 0.933 3 R CB 2.020 32.365 30.300 0.075 0.000 1.146 3 R HN 0.884 nan 8.270 nan 0.000 0.468 4 L N 4.686 125.980 121.223 0.117 0.000 2.325 4 L HA 0.437 4.782 4.340 0.008 0.000 0.281 4 L C -0.928 176.000 176.870 0.097 0.000 1.004 4 L CA -0.705 54.205 54.840 0.116 0.000 0.823 4 L CB 1.815 43.946 42.059 0.120 0.000 1.236 4 L HN 0.387 nan 8.230 nan 0.000 0.415 5 L N 5.864 127.129 121.223 0.071 0.000 2.401 5 L HA 0.384 4.728 4.340 0.008 0.000 0.263 5 L C -0.449 176.460 176.870 0.066 0.000 1.004 5 L CA -0.358 54.522 54.840 0.067 0.000 0.881 5 L CB 1.394 43.482 42.059 0.049 0.000 1.219 5 L HN 0.636 nan 8.230 nan 0.000 0.441 6 E N 2.900 123.159 120.200 0.099 0.000 2.197 6 E HA 0.396 4.751 4.350 0.008 0.000 0.281 6 E C -0.623 176.053 176.600 0.127 0.000 0.995 6 E CA -0.409 56.076 56.400 0.142 0.000 0.808 6 E CB 2.049 31.887 29.700 0.230 0.000 1.093 6 E HN 0.495 nan 8.360 nan 0.000 0.394 7 S N 1.212 116.984 115.700 0.120 0.000 2.786 7 S HA 0.763 5.238 4.470 0.008 0.000 0.307 7 S C 0.873 175.525 174.600 0.087 0.000 1.121 7 S CA -0.061 58.191 58.200 0.088 0.000 0.975 7 S CB 1.429 64.670 63.200 0.068 0.000 1.220 7 S HN 1.117 nan 8.310 nan 0.000 0.550 8 G N -1.019 107.811 108.800 0.051 0.000 2.184 8 G HA2 0.025 3.990 3.960 0.008 0.000 0.206 8 G HA3 0.025 3.990 3.960 0.008 0.000 0.206 8 G C 0.556 175.447 174.900 -0.014 0.000 0.995 8 G CA 0.085 45.201 45.100 0.027 0.000 0.651 8 G HN 1.294 nan 8.290 nan 0.000 0.511 9 G N -0.873 107.919 108.800 -0.013 0.000 2.510 9 G HA2 0.859 4.824 3.960 0.008 0.000 0.280 9 G HA3 0.859 4.824 3.960 0.008 0.000 0.280 9 G C 0.787 175.677 174.900 -0.016 0.000 1.386 9 G CA 0.984 46.060 45.100 -0.039 0.000 1.047 9 G HN 1.814 nan 8.290 nan 0.000 0.527 10 G N -1.824 106.970 108.800 -0.010 0.000 2.240 10 G HA2 0.243 4.208 3.960 0.008 0.000 0.199 10 G HA3 0.243 4.208 3.960 0.008 0.000 0.199 10 G C -1.338 173.575 174.900 0.021 0.000 1.342 10 G CA -0.203 44.902 45.100 0.007 0.000 1.145 10 G HN 1.157 nan 8.290 nan 0.000 0.477 11 L N 1.351 122.597 121.223 0.039 0.000 2.272 11 L HA 0.748 5.093 4.340 0.008 0.000 0.289 11 L C 0.295 177.195 176.870 0.050 0.000 1.032 11 L CA -0.923 53.961 54.840 0.073 0.000 0.810 11 L CB 1.376 43.515 42.059 0.134 0.000 1.205 11 L HN 1.038 nan 8.230 nan 0.000 0.422 12 V N 1.710 121.650 119.914 0.044 0.000 2.864 12 V HA 0.555 4.680 4.120 0.008 0.000 0.314 12 V C -0.537 175.574 176.094 0.027 0.000 1.073 12 V CA -0.945 61.367 62.300 0.020 0.000 0.956 12 V CB 1.718 33.534 31.823 -0.011 0.000 1.023 12 V HN 0.779 nan 8.190 nan 0.000 0.435 13 Q N 1.941 121.746 119.800 0.009 0.000 2.327 13 Q HA 0.380 4.725 4.340 0.008 0.000 0.254 13 Q C -2.493 173.503 176.000 -0.007 0.000 0.952 13 Q CA -1.646 54.157 55.803 0.001 0.000 0.884 13 Q CB 0.599 29.331 28.738 -0.010 0.000 1.224 13 Q HN 0.547 nan 8.270 nan 0.000 0.422 14 P HA -0.063 nan 4.420 nan 0.000 0.265 14 P C 0.681 177.967 177.300 -0.024 0.000 1.193 14 P CA 1.048 64.140 63.100 -0.013 0.000 0.765 14 P CB 0.387 32.080 31.700 -0.012 0.000 0.823 15 G N 1.431 110.212 108.800 -0.032 0.000 2.253 15 G HA2 -0.199 3.766 3.960 0.008 0.000 0.251 15 G HA3 -0.199 3.766 3.960 0.008 0.000 0.251 15 G C 0.740 175.613 174.900 -0.046 0.000 0.998 15 G CA 0.083 45.159 45.100 -0.039 0.000 0.621 15 G HN 0.874 nan 8.290 nan 0.000 0.524 16 G N -0.176 108.598 108.800 -0.042 0.000 2.514 16 G HA2 0.685 4.650 3.960 0.008 0.000 0.245 16 G HA3 0.685 4.650 3.960 0.008 0.000 0.245 16 G C 0.354 175.218 174.900 -0.061 0.000 1.488 16 G CA 1.182 46.254 45.100 -0.046 0.000 1.063 16 G HN 1.965 nan 8.290 nan 0.000 0.557 17 S N -1.526 114.136 115.700 -0.062 0.000 2.547 17 S HA 0.637 5.112 4.470 0.008 0.000 0.270 17 S C -0.948 173.606 174.600 -0.076 0.000 1.150 17 S CA -0.528 57.624 58.200 -0.079 0.000 0.850 17 S CB 1.318 64.469 63.200 -0.082 0.000 1.118 17 S HN 1.521 nan 8.310 nan 0.000 0.461 18 L N -0.687 120.478 121.223 -0.096 0.000 2.469 18 L HA 0.780 5.125 4.340 0.008 0.000 0.256 18 L C -1.388 175.414 176.870 -0.114 0.000 1.006 18 L CA -1.053 53.730 54.840 -0.095 0.000 0.832 18 L CB 2.102 44.104 42.059 -0.094 0.000 1.421 18 L HN 0.843 nan 8.230 nan 0.000 0.410 19 K N 2.305 122.652 120.400 -0.087 0.000 2.389 19 K HA 0.592 4.916 4.320 0.008 0.000 0.261 19 K C -1.219 175.355 176.600 -0.042 0.000 1.014 19 K CA -0.523 55.725 56.287 -0.064 0.000 0.920 19 K CB 1.110 33.584 32.500 -0.042 0.000 1.149 19 K HN 0.659 nan 8.250 nan 0.000 0.444 20 L N 2.241 123.393 121.223 -0.118 0.000 2.371 20 L HA 0.279 4.624 4.340 0.008 0.000 0.272 20 L C 0.152 177.104 176.870 0.137 0.000 1.124 20 L CA -0.440 54.349 54.840 -0.085 0.000 0.816 20 L CB 1.613 43.468 42.059 -0.340 0.000 1.129 20 L HN 0.566 nan 8.230 nan 0.000 0.448 21 S N 2.202 118.044 115.700 0.237 0.000 2.756 21 S HA 0.278 4.753 4.470 0.008 0.000 0.303 21 S C -0.943 173.767 174.600 0.183 0.000 1.135 21 S CA -0.595 57.762 58.200 0.262 0.000 1.066 21 S CB 0.974 64.335 63.200 0.269 0.000 1.008 21 S HN 0.694 nan 8.310 nan 0.000 0.482 22 c N 5.959 124.632 118.600 0.122 0.000 2.251 22 c HA 0.856 5.431 4.570 0.008 0.000 0.323 22 c C 0.484 174.498 174.090 -0.126 0.000 1.241 22 c CA -0.339 55.997 56.329 0.011 0.000 1.601 22 c CB -1.097 41.347 42.510 -0.109 0.000 2.251 22 c HN 0.957 nan 8.230 nan 0.000 0.488 23 A N 5.053 127.822 122.820 -0.085 0.000 2.292 23 A HA 0.838 5.163 4.320 0.008 0.000 0.319 23 A C -0.013 177.517 177.584 -0.090 0.000 1.206 23 A CA -0.148 51.811 52.037 -0.131 0.000 0.835 23 A CB 0.830 19.780 19.000 -0.084 0.000 1.164 23 A HN 1.572 nan 8.150 nan 0.000 0.505 24 A N 2.008 124.732 122.820 -0.160 0.000 2.337 24 A HA 0.869 5.194 4.320 0.008 0.000 0.329 24 A C 0.215 177.737 177.584 -0.104 0.000 1.146 24 A CA 0.126 52.112 52.037 -0.084 0.000 0.800 24 A CB 0.889 19.835 19.000 -0.090 0.000 1.220 24 A HN 2.056 nan 8.150 nan 0.000 0.472 25 S N -0.055 115.645 115.700 -0.000 0.000 2.638 25 S HA 0.798 5.273 4.470 0.008 0.000 0.274 25 S C 0.559 175.250 174.600 0.152 0.000 1.157 25 S CA 0.178 58.386 58.200 0.013 0.000 0.826 25 S CB 1.172 64.386 63.200 0.024 0.000 1.139 25 S HN 2.617 nan 8.310 nan 0.000 0.474 26 G N 0.096 108.975 108.800 0.131 0.000 2.299 26 G HA2 -0.132 3.833 3.960 0.008 0.000 0.237 26 G HA3 -0.132 3.833 3.960 0.008 0.000 0.237 26 G C -0.140 174.946 174.900 0.311 0.000 1.027 26 G CA 0.605 45.833 45.100 0.214 0.000 0.619 26 G HN 1.873 nan 8.290 nan 0.000 0.513 27 F N 0.047 120.029 119.950 0.052 0.000 2.675 27 F HA 0.758 5.289 4.527 0.008 0.000 0.324 27 F C -0.526 175.355 175.800 0.134 0.000 1.106 27 F CA -2.140 55.912 58.000 0.085 0.000 0.970 27 F CB 0.586 39.629 39.000 0.071 0.000 1.385 27 F HN 0.031 nan 8.300 nan 0.000 0.489 28 D N 0.646 121.178 120.400 0.220 0.000 2.346 28 D HA 0.004 4.649 4.640 0.008 0.000 0.260 28 D C 0.436 176.807 176.300 0.118 0.000 1.252 28 D CA 0.102 54.177 54.000 0.125 0.000 0.895 28 D CB 0.145 41.043 40.800 0.165 0.000 1.097 28 D HN 0.625 nan 8.370 nan 0.000 0.489 29 Y N 3.359 123.517 120.300 -0.236 0.000 2.509 29 Y HA -0.003 4.552 4.550 0.007 0.000 0.293 29 Y C 0.725 176.675 175.900 0.083 0.000 1.133 29 Y CA 0.429 58.372 58.100 -0.261 0.000 1.283 29 Y CB 0.229 38.471 38.460 -0.364 0.000 1.001 29 Y HN 0.286 nan 8.280 nan 0.000 0.555 30 S N 0.299 116.059 115.700 0.100 0.000 2.625 30 S HA 0.174 4.649 4.470 0.008 0.000 0.262 30 S C 0.572 175.221 174.600 0.082 0.000 1.223 30 S CA -0.183 58.047 58.200 0.051 0.000 0.993 30 S CB 0.579 63.817 63.200 0.064 0.000 1.051 30 S HN 0.396 nan 8.310 nan 0.000 0.562 31 R N -1.776 118.738 120.500 0.024 0.000 3.995 31 R HA -0.209 4.136 4.340 0.008 0.000 0.445 31 R C -0.999 175.296 176.300 -0.008 0.000 0.997 31 R CA 1.555 57.644 56.100 -0.019 0.000 1.513 31 R CB -1.931 28.308 30.300 -0.102 0.000 2.145 31 R HN 0.695 nan 8.270 nan 0.000 0.533 32 Y N -0.497 119.886 120.300 0.139 0.000 2.328 32 Y HA 0.258 4.812 4.550 0.007 0.000 0.337 32 Y C 0.341 176.332 175.900 0.152 0.000 0.966 32 Y CA -1.218 57.015 58.100 0.222 0.000 1.136 32 Y CB 0.878 39.455 38.460 0.196 0.000 1.170 32 Y HN -0.093 nan 8.280 nan 0.000 0.470 33 W N 5.054 126.485 121.300 0.218 0.000 2.251 33 W HA 0.208 4.873 4.660 0.008 0.000 0.327 33 W C -0.340 176.210 176.519 0.052 0.000 1.361 33 W CA -0.335 57.045 57.345 0.058 0.000 1.234 33 W CB 0.227 29.642 29.460 -0.076 0.000 1.212 33 W HN 0.223 nan 8.180 nan 0.000 0.557 34 M N 2.487 122.185 119.600 0.165 0.000 2.537 34 M HA 0.432 4.916 4.480 0.008 0.000 0.324 34 M C -0.077 176.281 176.300 0.097 0.000 1.187 34 M CA -0.890 54.452 55.300 0.071 0.000 0.993 34 M CB 1.732 34.319 32.600 -0.021 0.000 1.666 34 M HN 0.334 nan 8.290 nan 0.000 0.461 35 S N 0.376 116.085 115.700 0.015 0.000 2.661 35 S HA 0.785 5.260 4.470 0.008 0.000 0.285 35 S C -2.230 172.283 174.600 -0.145 0.000 1.138 35 S CA -0.525 57.739 58.200 0.106 0.000 0.855 35 S CB 1.253 64.714 63.200 0.435 0.000 1.136 35 S HN 0.599 nan 8.310 nan 0.000 0.484 36 W N 1.306 122.622 121.300 0.026 0.000 2.715 36 W HA 0.671 5.335 4.660 0.007 0.000 0.331 36 W C -1.238 175.229 176.519 -0.087 0.000 1.031 36 W CA -0.510 56.829 57.345 -0.009 0.000 1.237 36 W CB 1.771 31.212 29.460 -0.032 0.000 1.378 36 W HN 0.376 nan 8.180 nan 0.000 0.454 37 V N 4.793 124.839 119.914 0.221 0.000 2.588 37 V HA 0.562 4.687 4.120 0.008 0.000 0.304 37 V C -0.139 176.072 176.094 0.195 0.000 1.042 37 V CA -1.119 61.252 62.300 0.119 0.000 0.877 37 V CB 1.826 33.613 31.823 -0.059 0.000 0.996 37 V HN 0.571 nan 8.190 nan 0.000 0.425 38 R N 4.161 124.658 120.500 -0.006 0.000 2.787 38 R HA 0.755 5.100 4.340 0.008 0.000 0.271 38 R C -0.937 175.348 176.300 -0.025 0.000 0.993 38 R CA -0.793 55.189 56.100 -0.198 0.000 0.993 38 R CB 2.114 31.957 30.300 -0.762 0.000 1.155 38 R HN 0.671 nan 8.270 nan 0.000 0.486 39 Q N 2.105 121.893 119.800 -0.021 0.000 2.337 39 Q HA 0.399 4.744 4.340 0.008 0.000 0.260 39 Q C -1.654 174.348 176.000 0.004 0.000 0.982 39 Q CA -0.574 55.264 55.803 0.058 0.000 0.734 39 Q CB 2.030 30.884 28.738 0.193 0.000 1.272 39 Q HN 0.822 nan 8.270 nan 0.000 0.461 40 A N 5.576 128.399 122.820 0.005 0.000 2.350 40 A HA 0.457 4.782 4.320 0.008 0.000 0.293 40 A C -2.164 175.439 177.584 0.033 0.000 1.231 40 A CA -1.234 50.812 52.037 0.015 0.000 0.883 40 A CB -0.145 18.870 19.000 0.025 0.000 1.133 40 A HN 0.627 nan 8.150 nan 0.000 0.533 41 P HA -0.124 nan 4.420 nan 0.000 0.255 41 P C 0.920 178.243 177.300 0.038 0.000 1.104 41 P CA 2.435 65.557 63.100 0.037 0.000 0.764 41 P CB -0.140 31.587 31.700 0.043 0.000 0.682 42 G N 2.577 111.397 108.800 0.035 0.000 2.247 42 G HA2 -0.255 3.710 3.960 0.008 0.000 0.260 42 G HA3 -0.255 3.710 3.960 0.008 0.000 0.260 42 G C -0.134 174.786 174.900 0.033 0.000 0.852 42 G CA 0.477 45.597 45.100 0.032 0.000 1.281 42 G HN 0.669 nan 8.290 nan 0.000 0.378 43 K N -0.701 119.719 120.400 0.034 0.000 2.809 43 K HA 0.483 4.808 4.320 0.008 0.000 0.293 43 K C 0.506 177.129 176.600 0.038 0.000 1.061 43 K CA -0.581 55.727 56.287 0.035 0.000 0.837 43 K CB 0.666 33.188 32.500 0.038 0.000 1.524 43 K HN 0.778 nan 8.250 nan 0.000 0.370 44 G N 1.460 110.284 108.800 0.040 0.000 2.340 44 G HA2 0.242 4.207 3.960 0.008 0.000 0.245 44 G HA3 0.242 4.207 3.960 0.008 0.000 0.245 44 G C 0.035 174.969 174.900 0.057 0.000 1.294 44 G CA -0.167 44.959 45.100 0.044 0.000 0.896 44 G HN 0.378 nan 8.290 nan 0.000 0.522 45 L N 1.867 123.127 121.223 0.062 0.000 2.543 45 L HA 0.123 4.467 4.340 0.008 0.000 0.285 45 L C 0.657 177.584 176.870 0.096 0.000 1.236 45 L CA 0.632 55.526 54.840 0.091 0.000 0.871 45 L CB 0.267 42.383 42.059 0.095 0.000 1.121 45 L HN 0.338 nan 8.230 nan 0.000 0.501 46 K N 1.882 122.344 120.400 0.103 0.000 2.477 46 K HA 0.273 4.598 4.320 0.008 0.000 0.255 46 K C -1.428 175.275 176.600 0.171 0.000 0.952 46 K CA -0.699 55.666 56.287 0.130 0.000 0.826 46 K CB 2.037 34.593 32.500 0.092 0.000 1.331 46 K HN 0.455 nan 8.250 nan 0.000 0.437 47 W N 4.174 125.490 121.300 0.027 0.000 2.351 47 W HA 0.246 4.910 4.660 0.007 0.000 0.311 47 W C 0.481 177.011 176.519 0.018 0.000 1.168 47 W CA -0.607 56.763 57.345 0.042 0.000 1.200 47 W CB 0.477 30.012 29.460 0.125 0.000 1.221 47 W HN 0.483 nan 8.180 nan 0.000 0.519 48 I N 3.970 124.214 120.570 -0.543 0.000 2.364 48 I HA 0.351 4.525 4.170 0.008 0.000 0.241 48 I C 1.271 176.712 176.117 -1.125 0.000 1.082 48 I CA 1.287 62.154 61.300 -0.723 0.000 1.401 48 I CB -1.447 36.192 38.000 -0.602 0.000 1.126 48 I HN 0.559 nan 8.210 nan 0.000 0.429 49 G N 0.732 108.608 108.800 -1.539 0.000 2.342 49 G HA2 0.435 4.399 3.960 0.008 0.000 0.297 49 G HA3 0.435 4.399 3.960 0.008 0.000 0.297 49 G C -1.615 172.987 174.900 -0.496 0.000 1.313 49 G CA -0.387 43.910 45.100 -1.338 0.000 0.830 49 G HN 0.276 nan 8.290 nan 0.000 0.506 50 E N -1.404 118.753 120.200 -0.071 0.000 2.412 50 E HA 0.679 5.034 4.350 0.008 0.000 0.279 50 E C -1.963 174.689 176.600 0.087 0.000 0.984 50 E CA -1.020 55.514 56.400 0.223 0.000 0.788 50 E CB 2.671 32.694 29.700 0.538 0.000 1.277 50 E HN 0.906 nan 8.360 nan 0.000 0.455 51 I N 2.767 123.382 120.570 0.075 0.000 2.548 51 I HA 0.260 4.434 4.170 0.008 0.000 0.287 51 I C -0.925 175.005 176.117 -0.311 0.000 1.103 51 I CA -0.788 60.453 61.300 -0.098 0.000 1.049 51 I CB 1.423 39.410 38.000 -0.021 0.000 1.232 51 I HN 0.698 nan 8.210 nan 0.000 0.429 52 N N 7.775 125.984 118.700 -0.819 0.000 2.399 52 N HA 0.243 4.988 4.740 0.008 0.000 0.250 52 N C -2.309 172.803 175.510 -0.664 0.000 1.272 52 N CA -1.257 50.931 53.050 -1.435 0.000 0.928 52 N CB 0.466 37.568 38.487 -2.308 0.000 1.158 52 N HN 0.312 nan 8.380 nan 0.000 0.463 53 P HA -0.093 nan 4.420 nan 0.000 0.220 53 P C 0.959 178.169 177.300 -0.149 0.000 1.148 53 P CA 1.150 64.108 63.100 -0.237 0.000 0.803 53 P CB 0.059 31.672 31.700 -0.144 0.000 0.782 54 V N -5.466 114.340 119.914 -0.180 0.000 3.249 54 V HA 0.299 4.423 4.120 0.008 0.000 0.338 54 V C 0.709 176.739 176.094 -0.107 0.000 1.363 54 V CA 0.094 62.331 62.300 -0.105 0.000 1.205 54 V CB -1.153 30.620 31.823 -0.082 0.000 1.164 54 V HN 0.029 nan 8.190 nan 0.000 0.458 55 S N 0.597 116.211 115.700 -0.143 0.000 3.002 55 S HA -0.313 4.162 4.470 0.008 0.000 0.289 55 S C 1.679 176.213 174.600 -0.110 0.000 1.309 55 S CA 1.695 59.830 58.200 -0.109 0.000 1.195 55 S CB -2.013 61.169 63.200 -0.029 0.000 1.433 55 S HN 1.261 nan 8.310 nan 0.000 0.711 56 S N 0.491 116.112 115.700 -0.132 0.000 2.419 56 S HA 0.027 4.502 4.470 0.008 0.000 0.235 56 S C 0.842 175.387 174.600 -0.093 0.000 1.019 56 S CA 1.102 59.245 58.200 -0.093 0.000 0.982 56 S CB -0.548 62.602 63.200 -0.084 0.000 0.789 56 S HN 0.901 nan 8.310 nan 0.000 0.490 57 T N 0.189 114.644 114.554 -0.164 0.000 2.886 57 T HA 0.756 5.111 4.350 0.008 0.000 0.292 57 T C -0.821 173.779 174.700 -0.166 0.000 1.012 57 T CA -0.816 61.212 62.100 -0.120 0.000 0.982 57 T CB 1.691 70.536 68.868 -0.038 0.000 1.018 57 T HN 0.208 nan 8.240 nan 0.000 0.451 58 I N 2.721 123.220 120.570 -0.118 0.000 2.478 58 I HA 0.410 4.585 4.170 0.008 0.000 0.287 58 I C -0.828 175.101 176.117 -0.314 0.000 1.042 58 I CA -0.844 60.325 61.300 -0.219 0.000 1.067 58 I CB 1.809 39.690 38.000 -0.198 0.000 1.233 58 I HN 0.560 nan 8.210 nan 0.000 0.431 59 N N 5.728 124.244 118.700 -0.306 0.000 2.314 59 N HA 0.499 5.244 4.740 0.008 0.000 0.294 59 N C -1.349 173.957 175.510 -0.340 0.000 1.029 59 N CA -0.506 52.456 53.050 -0.148 0.000 0.845 59 N CB 2.460 41.067 38.487 0.200 0.000 1.321 59 N HN 0.387 nan 8.380 nan 0.000 0.481 60 Y N -0.468 119.872 120.300 0.068 0.000 2.699 60 Y HA 0.348 4.900 4.550 0.004 0.000 0.326 60 Y C 1.321 177.225 175.900 0.006 0.000 1.141 60 Y CA -0.753 57.272 58.100 -0.126 0.000 1.246 60 Y CB 0.794 39.258 38.460 0.006 0.000 1.426 60 Y HN 0.249 nan 8.280 nan 0.000 0.559 61 T N 1.368 115.996 114.554 0.124 0.000 2.904 61 T HA 0.261 4.616 4.350 0.008 0.000 0.290 61 T C -2.529 172.325 174.700 0.257 0.000 1.018 61 T CA -1.920 60.343 62.100 0.273 0.000 1.075 61 T CB 0.273 69.258 68.868 0.194 0.000 0.986 61 T HN 0.249 nan 8.240 nan 0.000 0.523 62 P HA 0.063 nan 4.420 nan 0.000 0.191 62 P C -1.165 176.232 177.300 0.161 0.000 0.942 62 P CA 0.569 63.774 63.100 0.175 0.000 1.312 62 P CB -0.515 31.275 31.700 0.150 0.000 1.452 63 S N 2.261 118.060 115.700 0.165 0.000 2.562 63 S HA 0.436 4.911 4.470 0.008 0.000 0.274 63 S C -0.377 174.282 174.600 0.098 0.000 1.160 63 S CA -0.952 57.345 58.200 0.161 0.000 0.933 63 S CB 0.484 63.860 63.200 0.294 0.000 1.100 63 S HN 0.035 nan 8.310 nan 0.000 0.468 64 L N 3.922 125.168 121.223 0.040 0.000 2.489 64 L HA 0.192 4.537 4.340 0.008 0.000 0.285 64 L C 1.805 178.643 176.870 -0.052 0.000 1.259 64 L CA -0.375 54.462 54.840 -0.006 0.000 0.828 64 L CB -0.131 41.913 42.059 -0.026 0.000 1.094 64 L HN 0.792 nan 8.230 nan 0.000 0.524 65 K N 0.524 120.894 120.400 -0.051 0.000 2.436 65 K HA -0.226 4.099 4.320 0.008 0.000 0.228 65 K C 0.844 177.365 176.600 -0.132 0.000 0.733 65 K CA 2.006 58.254 56.287 -0.065 0.000 0.930 65 K CB -0.301 32.170 32.500 -0.048 0.000 0.423 65 K HN 0.641 nan 8.250 nan 0.000 0.939 66 D N 0.514 120.830 120.400 -0.140 0.000 2.395 66 D HA -0.019 4.626 4.640 0.008 0.000 0.250 66 D C 1.103 177.241 176.300 -0.272 0.000 1.203 66 D CA 0.361 54.254 54.000 -0.179 0.000 0.872 66 D CB 0.057 40.783 40.800 -0.123 0.000 0.941 66 D HN 0.150 nan 8.370 nan 0.000 0.504 67 K N -0.309 119.870 120.400 -0.369 0.000 2.097 67 K HA -0.066 4.259 4.320 0.008 0.000 0.206 67 K C -0.197 175.862 176.600 -0.901 0.000 1.049 67 K CA 0.968 56.858 56.287 -0.661 0.000 0.933 67 K CB 0.032 32.050 32.500 -0.803 0.000 0.717 67 K HN 0.041 nan 8.250 nan 0.000 0.442 68 F N -0.185 119.566 119.950 -0.332 0.000 2.539 68 F HA 0.425 4.956 4.527 0.006 0.000 0.318 68 F C -0.508 175.043 175.800 -0.414 0.000 1.135 68 F CA -0.987 56.804 58.000 -0.348 0.000 0.915 68 F CB 1.545 40.349 39.000 -0.326 0.000 1.176 68 F HN -0.317 nan 8.300 nan 0.000 0.440 69 I N 4.944 125.519 120.570 0.008 0.000 2.330 69 I HA 0.367 4.542 4.170 0.008 0.000 0.286 69 I C -0.498 175.748 176.117 0.214 0.000 1.025 69 I CA -0.303 61.050 61.300 0.089 0.000 1.197 69 I CB 0.799 38.822 38.000 0.038 0.000 1.358 69 I HN 0.476 nan 8.210 nan 0.000 0.467 70 I N 6.105 126.930 120.570 0.425 0.000 2.488 70 I HA 0.483 4.658 4.170 0.008 0.000 0.299 70 I C 0.163 176.448 176.117 0.279 0.000 0.984 70 I CA 0.001 61.513 61.300 0.354 0.000 1.250 70 I CB 1.580 39.801 38.000 0.367 0.000 1.389 70 I HN 0.600 nan 8.210 nan 0.000 0.488 71 S N 4.575 120.452 115.700 0.294 0.000 2.595 71 S HA 0.784 5.259 4.470 0.008 0.000 0.270 71 S C -1.071 173.715 174.600 0.312 0.000 1.145 71 S CA -1.261 57.089 58.200 0.249 0.000 0.825 71 S CB 2.135 65.468 63.200 0.222 0.000 1.107 71 S HN 0.800 nan 8.310 nan 0.000 0.461 72 R N -0.283 120.373 120.500 0.260 0.000 2.626 72 R HA 0.757 5.101 4.340 0.008 0.000 0.274 72 R C -2.314 174.126 176.300 0.232 0.000 1.031 72 R CA -0.696 55.564 56.100 0.267 0.000 0.898 72 R CB 1.370 31.829 30.300 0.265 0.000 1.222 72 R HN 0.541 nan 8.270 nan 0.000 0.455 73 D N 1.092 121.611 120.400 0.199 0.000 2.464 73 D HA 0.291 4.936 4.640 0.008 0.000 0.243 73 D C -0.314 176.005 176.300 0.031 0.000 1.104 73 D CA -0.581 53.505 54.000 0.145 0.000 0.883 73 D CB 1.088 42.023 40.800 0.225 0.000 1.050 73 D HN 0.550 nan 8.370 nan 0.000 0.524 74 N N 2.206 120.960 118.700 0.090 0.000 2.512 74 N HA -0.014 4.731 4.740 0.008 0.000 0.183 74 N C 1.425 176.944 175.510 0.016 0.000 1.073 74 N CA 0.595 53.709 53.050 0.106 0.000 0.911 74 N CB 0.186 38.783 38.487 0.183 0.000 0.964 74 N HN 0.491 nan 8.380 nan 0.000 0.447 75 A N 1.111 123.936 122.820 0.008 0.000 1.854 75 A HA -0.039 4.285 4.320 0.008 0.000 0.214 75 A C 1.957 179.520 177.584 -0.036 0.000 1.192 75 A CA 1.149 53.184 52.037 -0.004 0.000 0.611 75 A CB -0.174 18.833 19.000 0.013 0.000 0.832 75 A HN 0.162 nan 8.150 nan 0.000 0.442 76 K N -0.520 119.853 120.400 -0.045 0.000 2.418 76 K HA 0.077 4.402 4.320 0.008 0.000 0.195 76 K C -0.825 175.679 176.600 -0.160 0.000 1.035 76 K CA 0.505 56.752 56.287 -0.066 0.000 1.003 76 K CB 0.010 32.499 32.500 -0.018 0.000 0.793 76 K HN 0.431 nan 8.250 nan 0.000 0.494 77 D N 0.800 121.042 120.400 -0.263 0.000 3.437 77 D HA -0.114 4.531 4.640 0.008 0.000 0.243 77 D C -1.305 174.560 176.300 -0.725 0.000 1.104 77 D CA 0.979 54.630 54.000 -0.582 0.000 1.009 77 D CB -0.851 39.688 40.800 -0.434 0.000 0.937 77 D HN 0.090 nan 8.370 nan 0.000 0.417 78 T N 0.528 114.613 114.554 -0.780 0.000 2.942 78 T HA 0.571 4.925 4.350 0.008 0.000 0.327 78 T C -1.247 173.130 174.700 -0.538 0.000 1.360 78 T CA -0.790 60.917 62.100 -0.656 0.000 1.055 78 T CB 1.717 70.249 68.868 -0.559 0.000 1.261 78 T HN 0.236 nan 8.240 nan 0.000 0.485 79 L N 2.913 123.905 121.223 -0.386 0.000 2.325 79 L HA 0.725 5.070 4.340 0.008 0.000 0.281 79 L C -1.732 175.147 176.870 0.015 0.000 1.004 79 L CA -0.404 54.407 54.840 -0.047 0.000 0.823 79 L CB 0.509 42.628 42.059 0.100 0.000 1.236 79 L HN 0.672 nan 8.230 nan 0.000 0.415 80 Y N 4.889 125.427 120.300 0.396 0.000 2.453 80 Y HA 0.715 5.270 4.550 0.008 0.000 0.326 80 Y C -0.457 175.623 175.900 0.301 0.000 1.186 80 Y CA -0.714 57.590 58.100 0.340 0.000 1.200 80 Y CB 1.922 40.476 38.460 0.155 0.000 1.247 80 Y HN 0.639 nan 8.280 nan 0.000 0.482 81 L N 1.912 123.173 121.223 0.063 0.000 2.470 81 L HA 0.487 4.832 4.340 0.008 0.000 0.268 81 L C -1.612 175.135 176.870 -0.205 0.000 0.964 81 L CA -0.405 54.250 54.840 -0.308 0.000 0.839 81 L CB 2.044 43.341 42.059 -1.270 0.000 1.276 81 L HN 0.636 nan 8.230 nan 0.000 0.403 82 Q N 5.359 125.109 119.800 -0.083 0.000 2.322 82 Q HA 0.623 4.968 4.340 0.008 0.000 0.265 82 Q C -1.209 174.742 176.000 -0.082 0.000 0.985 82 Q CA -0.511 55.241 55.803 -0.085 0.000 0.849 82 Q CB 2.511 31.215 28.738 -0.058 0.000 1.274 82 Q HN 0.638 nan 8.270 nan 0.000 0.449 83 I N 1.300 121.797 120.570 -0.122 0.000 2.377 83 I HA 0.387 4.562 4.170 0.008 0.000 0.293 83 I C -0.183 175.828 176.117 -0.176 0.000 0.987 83 I CA -0.337 60.863 61.300 -0.166 0.000 1.185 83 I CB 1.832 39.754 38.000 -0.130 0.000 1.341 83 I HN 0.435 nan 8.210 nan 0.000 0.455 84 S N 4.568 120.137 115.700 -0.218 0.000 2.568 84 S HA 0.479 4.954 4.470 0.008 0.000 0.293 84 S C -0.787 173.705 174.600 -0.180 0.000 1.089 84 S CA -0.795 57.305 58.200 -0.167 0.000 0.945 84 S CB 1.628 64.743 63.200 -0.142 0.000 1.077 84 S HN 0.514 nan 8.310 nan 0.000 0.485 85 K N 0.570 120.893 120.400 -0.129 0.000 3.619 85 K HA -0.103 4.222 4.320 0.008 0.000 0.275 85 K C -0.742 175.792 176.600 -0.110 0.000 0.993 85 K CA 0.145 56.366 56.287 -0.110 0.000 0.787 85 K CB -2.547 29.885 32.500 -0.113 0.000 1.431 85 K HN 0.465 nan 8.250 nan 0.000 0.451 86 V N 2.531 122.392 119.914 -0.087 0.000 2.508 86 V HA 0.214 4.338 4.120 0.008 0.000 0.281 86 V C 1.501 177.573 176.094 -0.036 0.000 1.041 86 V CA -0.132 62.129 62.300 -0.065 0.000 1.016 86 V CB 0.914 32.708 31.823 -0.050 0.000 0.984 86 V HN 0.526 nan 8.190 nan 0.000 0.478 87 R N 3.334 123.822 120.500 -0.020 0.000 3.024 87 R HA 0.494 4.839 4.340 0.008 0.000 0.224 87 R C 1.159 177.474 176.300 0.025 0.000 1.490 87 R CA 0.019 56.118 56.100 -0.002 0.000 1.057 87 R CB 0.648 30.945 30.300 -0.005 0.000 1.723 87 R HN 0.557 nan 8.270 nan 0.000 0.520 88 S N -0.957 114.762 115.700 0.033 0.000 2.558 88 S HA -0.006 4.469 4.470 0.008 0.000 0.217 88 S C 0.869 175.508 174.600 0.065 0.000 0.975 88 S CA 0.247 58.478 58.200 0.052 0.000 0.912 88 S CB 0.086 63.314 63.200 0.047 0.000 0.776 88 S HN 0.594 nan 8.310 nan 0.000 0.526 89 E N 2.199 122.435 120.200 0.060 0.000 2.209 89 E HA -0.068 4.287 4.350 0.008 0.000 0.196 89 E C 0.881 177.544 176.600 0.104 0.000 0.993 89 E CA 1.203 57.647 56.400 0.073 0.000 0.819 89 E CB -0.296 29.444 29.700 0.067 0.000 0.745 89 E HN 0.613 nan 8.360 nan 0.000 0.477 90 D N -0.557 119.915 120.400 0.121 0.000 2.340 90 D HA -0.003 4.641 4.640 0.008 0.000 0.220 90 D C -0.179 176.256 176.300 0.225 0.000 1.039 90 D CA 0.302 54.421 54.000 0.199 0.000 0.866 90 D CB -0.032 40.872 40.800 0.173 0.000 0.913 90 D HN -0.039 nan 8.370 nan 0.000 0.523 91 T N 1.612 116.255 114.554 0.149 0.000 2.775 91 T HA 0.477 4.832 4.350 0.008 0.000 0.281 91 T C 0.148 174.932 174.700 0.140 0.000 0.908 91 T CA -0.037 62.148 62.100 0.141 0.000 1.123 91 T CB 0.230 69.161 68.868 0.106 0.000 0.879 91 T HN 0.121 nan 8.240 nan 0.000 0.547 92 A N 3.368 126.307 122.820 0.198 0.000 2.601 92 A HA 0.681 5.006 4.320 0.008 0.000 0.291 92 A C -1.517 176.149 177.584 0.138 0.000 1.075 92 A CA -0.935 51.163 52.037 0.101 0.000 0.671 92 A CB 1.000 19.970 19.000 -0.050 0.000 1.277 92 A HN 0.618 nan 8.150 nan 0.000 0.417 93 L N 0.822 122.041 121.223 -0.007 0.000 2.281 93 L HA 0.650 4.995 4.340 0.008 0.000 0.285 93 L C -1.525 175.227 176.870 -0.197 0.000 1.074 93 L CA 0.035 54.841 54.840 -0.057 0.000 0.817 93 L CB -0.147 41.839 42.059 -0.123 0.000 1.168 93 L HN 0.514 nan 8.230 nan 0.000 0.434 94 Y N 5.268 125.474 120.300 -0.157 0.000 2.334 94 Y HA 0.466 5.020 4.550 0.007 0.000 0.336 94 Y C -0.923 175.006 175.900 0.049 0.000 0.960 94 Y CA -0.190 57.918 58.100 0.013 0.000 1.164 94 Y CB 1.093 39.606 38.460 0.089 0.000 1.155 94 Y HN 0.489 nan 8.280 nan 0.000 0.478 95 Y N 2.240 122.784 120.300 0.406 0.000 2.360 95 Y HA 0.474 5.029 4.550 0.007 0.000 0.337 95 Y C 0.424 176.405 175.900 0.135 0.000 1.039 95 Y CA -1.426 56.852 58.100 0.297 0.000 1.109 95 Y CB 0.965 39.609 38.460 0.307 0.000 1.201 95 Y HN 0.631 nan 8.280 nan 0.000 0.458 96 c N 0.777 119.358 118.600 -0.032 0.000 2.382 96 c HA 1.002 5.576 4.570 0.008 0.000 0.363 96 c C 0.207 174.160 174.090 -0.227 0.000 1.213 96 c CA -0.775 55.242 56.329 -0.520 0.000 2.363 96 c CB 0.225 42.220 42.510 -0.858 0.000 2.397 96 c HN 1.005 nan 8.230 nan 0.000 0.573 97 A N 1.607 124.259 122.820 -0.280 0.000 2.587 97 A HA 0.850 5.175 4.320 0.008 0.000 0.293 97 A C -0.826 176.687 177.584 -0.118 0.000 1.087 97 A CA -0.711 51.172 52.037 -0.255 0.000 0.692 97 A CB 1.268 19.968 19.000 -0.501 0.000 1.291 97 A HN 1.052 nan 8.150 nan 0.000 0.407 98 R N 1.849 122.291 120.500 -0.096 0.000 2.338 98 R HA 0.620 4.965 4.340 0.008 0.000 0.317 98 R C -1.586 174.741 176.300 0.046 0.000 0.968 98 R CA -0.503 55.556 56.100 -0.068 0.000 0.849 98 R CB 0.623 30.746 30.300 -0.295 0.000 1.128 98 R HN 0.699 nan 8.270 nan 0.000 0.448 99 L N 5.306 126.650 121.223 0.203 0.000 2.275 99 L HA 0.414 4.759 4.340 0.008 0.000 0.288 99 L C -0.762 176.362 176.870 0.423 0.000 1.046 99 L CA -0.494 54.504 54.840 0.263 0.000 0.805 99 L CB 0.873 43.089 42.059 0.261 0.000 1.193 99 L HN 0.679 nan 8.230 nan 0.000 0.426 100 Y N 3.246 123.432 120.300 -0.190 0.000 2.857 100 Y HA 0.607 5.162 4.550 0.008 0.000 0.318 100 Y C -0.704 174.347 175.900 -1.414 0.000 1.313 100 Y CA -0.776 56.895 58.100 -0.715 0.000 1.117 100 Y CB 2.016 40.150 38.460 -0.544 0.000 1.344 100 Y HN 0.439 nan 8.280 nan 0.000 0.525 101 Y N -1.796 117.508 120.300 -1.659 0.000 2.725 101 Y HA 0.754 5.309 4.550 0.009 0.000 0.333 101 Y C -0.271 175.406 175.900 -0.372 0.000 1.242 101 Y CA -0.662 56.726 58.100 -1.187 0.000 1.059 101 Y CB 1.035 38.572 38.460 -1.539 0.000 1.306 101 Y HN 0.606 nan 8.280 nan 0.000 0.454 102 G N -0.382 108.446 108.800 0.047 0.000 2.474 102 G HA2 0.060 4.025 3.960 0.008 0.000 0.205 102 G HA3 0.060 4.025 3.960 0.008 0.000 0.205 102 G C -0.079 174.977 174.900 0.260 0.000 1.934 102 G CA -0.138 45.026 45.100 0.105 0.000 0.713 102 G HN 0.562 nan 8.290 nan 0.000 0.773 103 Y N 1.728 122.061 120.300 0.055 0.000 2.632 103 Y HA 0.249 4.803 4.550 0.008 0.000 0.301 103 Y C 2.206 177.998 175.900 -0.180 0.000 1.172 103 Y CA 0.187 58.277 58.100 -0.018 0.000 1.328 103 Y CB -0.165 38.316 38.460 0.036 0.000 1.016 103 Y HN 0.556 nan 8.280 nan 0.000 0.529 104 G N -1.629 107.138 108.800 -0.055 0.000 2.184 104 G HA2 -0.262 3.703 3.960 0.008 0.000 0.206 104 G HA3 -0.262 3.703 3.960 0.008 0.000 0.206 104 G C -0.235 174.408 174.900 -0.429 0.000 0.995 104 G CA -0.587 44.248 45.100 -0.442 0.000 0.651 104 G HN 0.367 nan 8.290 nan 0.000 0.511 105 Y N 0.381 120.664 120.300 -0.028 0.000 2.556 105 Y HA 0.496 5.051 4.550 0.008 0.000 0.352 105 Y C 0.876 176.793 175.900 0.028 0.000 1.006 105 Y CA -1.396 56.721 58.100 0.029 0.000 1.277 105 Y CB 0.215 38.700 38.460 0.042 0.000 1.136 105 Y HN 0.223 nan 8.280 nan 0.000 0.523 106 W N 3.984 125.215 121.300 -0.114 0.000 2.123 106 W HA 0.146 4.813 4.660 0.012 0.000 0.351 106 W C -0.197 176.205 176.519 -0.196 0.000 1.292 106 W CA -0.141 57.046 57.345 -0.264 0.000 1.263 106 W CB 0.029 29.216 29.460 -0.453 0.000 1.165 106 W HN 0.443 nan 8.180 nan 0.000 0.590 107 Y N -1.078 119.227 120.300 0.008 0.000 2.638 107 Y HA 0.658 5.213 4.550 0.009 0.000 0.339 107 Y C -1.366 174.458 175.900 -0.127 0.000 1.084 107 Y CA -3.366 54.708 58.100 -0.043 0.000 1.068 107 Y CB 0.329 38.827 38.460 0.063 0.000 1.294 107 Y HN 0.213 nan 8.280 nan 0.000 0.480 108 F N 2.353 122.569 119.950 0.445 0.000 2.368 108 F HA 0.241 4.772 4.527 0.007 0.000 0.362 108 F C 1.082 177.087 175.800 0.342 0.000 1.137 108 F CA -0.219 57.901 58.000 0.199 0.000 1.161 108 F CB 0.610 39.565 39.000 -0.075 0.000 1.265 108 F HN 0.725 nan 8.300 nan 0.000 0.530 109 D N 2.287 122.922 120.400 0.392 0.000 2.077 109 D HA -0.078 4.567 4.640 0.008 0.000 0.197 109 D C -0.032 176.437 176.300 0.281 0.000 0.983 109 D CA 1.496 55.755 54.000 0.432 0.000 0.841 109 D CB 0.402 41.354 40.800 0.254 0.000 0.992 109 D HN 0.102 nan 8.370 nan 0.000 0.450 110 V N 0.627 120.623 119.914 0.137 0.000 2.569 110 V HA 0.342 4.467 4.120 0.008 0.000 0.301 110 V C -1.049 175.150 176.094 0.174 0.000 1.044 110 V CA -1.014 61.384 62.300 0.163 0.000 0.874 110 V CB 1.330 33.131 31.823 -0.036 0.000 1.002 110 V HN 0.098 nan 8.190 nan 0.000 0.424 111 W N 1.986 123.279 121.300 -0.012 0.000 2.381 111 W HA 0.745 5.410 4.660 0.010 0.000 0.329 111 W C 0.885 177.427 176.519 0.038 0.000 1.157 111 W CA -0.555 56.783 57.345 -0.013 0.000 1.240 111 W CB 0.908 30.278 29.460 -0.150 0.000 1.199 111 W HN 0.781 nan 8.180 nan 0.000 0.579 112 G N 0.522 109.513 108.800 0.318 0.000 2.507 112 G HA2 0.428 4.393 3.960 0.008 0.000 0.271 112 G HA3 0.428 4.393 3.960 0.008 0.000 0.271 112 G C 0.899 176.030 174.900 0.385 0.000 1.189 112 G CA -0.129 45.138 45.100 0.278 0.000 0.859 112 G HN 0.736 nan 8.290 nan 0.000 0.542 113 A N 0.395 123.369 122.820 0.256 0.000 1.894 113 A HA 0.336 4.660 4.320 0.008 0.000 0.220 113 A C 1.657 179.397 177.584 0.259 0.000 1.237 113 A CA 2.591 54.766 52.037 0.229 0.000 0.660 113 A CB -0.966 18.114 19.000 0.133 0.000 0.835 113 A HN 2.632 nan 8.150 nan 0.000 0.461 114 G N -4.473 104.416 108.800 0.149 0.000 2.340 114 G HA2 0.511 4.476 3.960 0.008 0.000 0.527 114 G HA3 0.511 4.476 3.960 0.008 0.000 0.527 114 G C -0.609 174.294 174.900 0.005 0.000 1.381 114 G CA -0.104 44.943 45.100 -0.088 0.000 1.001 114 G HN 1.446 nan 8.290 nan 0.000 0.626 115 T N -1.545 113.016 114.554 0.012 0.000 2.900 115 T HA 0.784 5.139 4.350 0.008 0.000 0.303 115 T C -0.499 174.242 174.700 0.069 0.000 1.142 115 T CA -0.508 61.622 62.100 0.051 0.000 1.007 115 T CB 2.062 70.977 68.868 0.078 0.000 1.156 115 T HN 0.957 nan 8.240 nan 0.000 0.490 116 T N 1.397 115.980 114.554 0.048 0.000 2.794 116 T HA 0.641 4.995 4.350 0.008 0.000 0.280 116 T C -0.421 174.311 174.700 0.054 0.000 0.987 116 T CA -0.656 61.483 62.100 0.066 0.000 0.993 116 T CB 1.430 70.315 68.868 0.028 0.000 0.939 116 T HN 0.564 nan 8.240 nan 0.000 0.449 117 V N 3.579 123.554 119.914 0.101 0.000 2.495 117 V HA 0.596 4.721 4.120 0.008 0.000 0.298 117 V C -0.143 176.002 176.094 0.084 0.000 1.031 117 V CA -0.654 61.674 62.300 0.047 0.000 0.871 117 V CB 2.011 33.812 31.823 -0.036 0.000 0.988 117 V HN 1.090 nan 8.190 nan 0.000 0.432 118 T N 3.666 118.255 114.554 0.059 0.000 2.840 118 T HA 0.530 4.885 4.350 0.008 0.000 0.287 118 T C -0.592 174.161 174.700 0.089 0.000 0.991 118 T CA -0.511 61.636 62.100 0.079 0.000 0.964 118 T CB 1.492 70.395 68.868 0.057 0.000 0.954 118 T HN 0.291 nan 8.240 nan 0.000 0.438 119 V N 2.611 122.581 119.914 0.094 0.000 2.266 119 V HA 0.720 4.845 4.120 0.008 0.000 0.271 119 V C 0.059 176.207 176.094 0.090 0.000 1.032 119 V CA -0.521 61.825 62.300 0.076 0.000 0.806 119 V CB 0.533 32.387 31.823 0.052 0.000 1.052 119 V HN 0.954 nan 8.190 nan 0.000 0.449 120 S N 2.509 118.278 115.700 0.114 0.000 2.556 120 S HA 0.502 4.977 4.470 0.008 0.000 0.271 120 S C 0.833 175.449 174.600 0.026 0.000 1.135 120 S CA 0.165 58.424 58.200 0.099 0.000 0.858 120 S CB 2.360 65.698 63.200 0.231 0.000 1.114 120 S HN 0.724 nan 8.310 nan 0.000 0.468 121 S N 2.130 117.802 115.700 -0.047 0.000 2.548 121 S HA 0.409 4.884 4.470 0.008 0.000 0.215 121 S C 1.025 175.525 174.600 -0.167 0.000 0.976 121 S CA 0.185 58.337 58.200 -0.080 0.000 0.908 121 S CB -0.452 62.711 63.200 -0.063 0.000 0.781 121 S HN 1.207 nan 8.310 nan 0.000 0.519 122 A N 1.800 124.428 122.820 -0.320 0.000 2.615 122 A HA 0.267 4.592 4.320 0.008 0.000 0.230 122 A C 0.231 177.571 177.584 -0.406 0.000 1.062 122 A CA 0.291 51.974 52.037 -0.590 0.000 0.758 122 A CB -0.044 18.078 19.000 -1.464 0.000 0.995 122 A HN 0.349 nan 8.150 nan 0.000 0.511 123 K N 0.927 121.139 120.400 -0.313 0.000 2.138 123 K HA 0.480 4.805 4.320 0.008 0.000 0.263 123 K C 0.239 176.843 176.600 0.007 0.000 0.965 123 K CA -0.130 56.093 56.287 -0.106 0.000 0.868 123 K CB 1.257 33.720 32.500 -0.062 0.000 1.083 123 K HN 0.696 nan 8.250 nan 0.000 0.443 124 T N 1.575 116.211 114.554 0.136 0.000 2.934 124 T HA 0.080 4.435 4.350 0.008 0.000 0.321 124 T C -0.097 174.716 174.700 0.187 0.000 1.080 124 T CA 0.368 62.606 62.100 0.230 0.000 1.132 124 T CB 0.096 69.060 68.868 0.159 0.000 1.039 124 T HN 0.495 nan 8.240 nan 0.000 0.543 125 T N 4.236 118.953 114.554 0.272 0.000 3.579 125 T HA 0.381 4.735 4.350 0.008 0.000 0.360 125 T C -2.803 172.079 174.700 0.304 0.000 1.285 125 T CA -0.849 61.380 62.100 0.215 0.000 1.127 125 T CB 1.870 70.833 68.868 0.159 0.000 1.244 125 T HN 0.324 nan 8.240 nan 0.000 0.476 126 P HA 0.506 nan 4.420 nan 0.000 0.278 126 P C -2.906 174.498 177.300 0.174 0.000 1.258 126 P CA -1.838 61.428 63.100 0.276 0.000 0.811 126 P CB 0.150 31.943 31.700 0.156 0.000 1.063 127 P HA 0.224 nan 4.420 nan 0.000 0.290 127 P C -0.577 176.643 177.300 -0.134 0.000 1.275 127 P CA -0.452 62.609 63.100 -0.065 0.000 0.841 127 P CB 0.979 32.467 31.700 -0.353 0.000 1.042 128 S N 0.809 116.388 115.700 -0.202 0.000 2.525 128 S HA 0.385 4.860 4.470 0.008 0.000 0.278 128 S C -0.066 174.148 174.600 -0.644 0.000 1.234 128 S CA -0.470 57.507 58.200 -0.371 0.000 1.058 128 S CB 0.297 63.289 63.200 -0.347 0.000 0.983 128 S HN 0.196 nan 8.310 nan 0.000 0.495 129 V N 4.997 124.598 119.914 -0.521 0.000 2.417 129 V HA 0.498 4.623 4.120 0.008 0.000 0.291 129 V C -1.381 174.577 176.094 -0.228 0.000 1.024 129 V CA -0.739 61.318 62.300 -0.404 0.000 0.861 129 V CB 0.642 32.329 31.823 -0.227 0.000 0.985 129 V HN 0.741 nan 8.190 nan 0.000 0.436 130 Y N 5.305 125.591 120.300 -0.023 0.000 2.391 130 Y HA 0.602 5.157 4.550 0.008 0.000 0.341 130 Y C -2.510 173.399 175.900 0.015 0.000 0.965 130 Y CA -3.393 54.708 58.100 0.002 0.000 1.067 130 Y CB 2.391 40.857 38.460 0.009 0.000 1.199 130 Y HN 0.425 nan 8.280 nan 0.000 0.450 131 P HA 0.306 nan 4.420 nan 0.000 0.293 131 P C -0.897 176.480 177.300 0.129 0.000 1.300 131 P CA -0.378 62.812 63.100 0.150 0.000 0.792 131 P CB 1.123 32.905 31.700 0.136 0.000 0.925 132 L N 2.850 124.147 121.223 0.123 0.000 2.334 132 L HA 0.496 4.841 4.340 0.008 0.000 0.286 132 L C 0.975 177.864 176.870 0.032 0.000 1.108 132 L CA -0.409 54.475 54.840 0.074 0.000 0.875 132 L CB 0.011 42.113 42.059 0.071 0.000 1.246 132 L HN 0.340 nan 8.230 nan 0.000 0.439 133 A N 4.866 127.707 122.820 0.036 0.000 2.279 133 A HA 0.879 5.204 4.320 0.008 0.000 0.303 133 A C -2.302 175.284 177.584 0.002 0.000 1.108 133 A CA -1.293 50.750 52.037 0.010 0.000 0.830 133 A CB 0.243 19.321 19.000 0.130 0.000 1.106 133 A HN 0.428 nan 8.150 nan 0.000 0.493 134 P HA 0.433 nan 4.420 nan 0.000 0.284 134 P C 0.287 177.642 177.300 0.091 0.000 1.258 134 P CA -0.127 62.977 63.100 0.007 0.000 0.824 134 P CB 0.932 32.609 31.700 -0.038 0.000 1.038 135 G N 0.242 109.079 108.800 0.060 0.000 2.636 135 G HA2 0.114 4.079 3.960 0.008 0.000 0.246 135 G HA3 0.114 4.079 3.960 0.008 0.000 0.246 135 G C 0.812 175.756 174.900 0.073 0.000 1.216 135 G CA -0.390 44.747 45.100 0.061 0.000 0.854 135 G HN 0.419 nan 8.290 nan 0.000 0.572 136 S N 0.380 116.115 115.700 0.058 0.000 2.603 136 S HA 0.033 4.508 4.470 0.008 0.000 0.229 136 S C 2.035 176.658 174.600 0.038 0.000 0.972 136 S CA 0.694 58.924 58.200 0.049 0.000 0.935 136 S CB 0.100 63.322 63.200 0.037 0.000 0.769 136 S HN 0.808 nan 8.310 nan 0.000 0.536 137 A N 0.410 123.251 122.820 0.035 0.000 2.423 137 A HA 0.712 5.037 4.320 0.008 0.000 0.246 137 A C 0.651 178.252 177.584 0.029 0.000 1.278 137 A CA -0.085 51.968 52.037 0.026 0.000 0.903 137 A CB 0.058 19.069 19.000 0.019 0.000 0.997 137 A HN 0.378 nan 8.150 nan 0.000 0.510 138 A N -0.078 122.767 122.820 0.041 0.000 2.350 138 A HA 0.732 5.057 4.320 0.008 0.000 0.324 138 A C 0.195 177.810 177.584 0.052 0.000 1.118 138 A CA -0.015 52.048 52.037 0.044 0.000 0.783 138 A CB 0.826 19.855 19.000 0.049 0.000 1.236 138 A HN 1.098 nan 8.150 nan 0.000 0.457 139 A N 1.810 124.655 122.820 0.042 0.000 2.350 139 A HA 0.550 4.874 4.320 0.008 0.000 0.293 139 A C 0.793 178.410 177.584 0.055 0.000 1.231 139 A CA 0.217 52.279 52.037 0.041 0.000 0.883 139 A CB -0.400 18.616 19.000 0.027 0.000 1.133 139 A HN 2.058 nan 8.150 nan 0.000 0.533 140 A N 3.387 126.247 122.820 0.066 0.000 3.017 140 A HA 0.471 4.795 4.320 0.008 0.000 0.283 140 A C 1.190 178.813 177.584 0.065 0.000 1.892 140 A CA 0.487 52.577 52.037 0.089 0.000 1.469 140 A CB -1.190 17.859 19.000 0.082 0.000 0.999 140 A HN 1.533 nan 8.150 nan 0.000 0.605 141 A N 1.732 124.586 122.820 0.056 0.000 2.791 141 A HA 0.383 4.708 4.320 0.008 0.000 0.212 141 A C 2.063 179.668 177.584 0.035 0.000 1.976 141 A CA 0.771 52.830 52.037 0.037 0.000 0.920 141 A CB -0.755 18.260 19.000 0.025 0.000 1.800 141 A HN 1.254 nan 8.150 nan 0.000 0.773 142 S N -1.784 113.931 115.700 0.025 0.000 2.387 142 S HA 0.205 4.680 4.470 0.008 0.000 0.221 142 S C 0.696 175.310 174.600 0.022 0.000 1.041 142 S CA 0.447 58.660 58.200 0.021 0.000 0.959 142 S CB -0.163 63.044 63.200 0.013 0.000 0.843 142 S HN 0.424 nan 8.310 nan 0.000 0.488 143 M N 2.179 121.787 119.600 0.013 0.000 2.423 143 M HA 0.572 5.056 4.480 0.008 0.000 0.335 143 M C -0.862 175.439 176.300 0.001 0.000 1.177 143 M CA -1.183 54.117 55.300 0.001 0.000 1.038 143 M CB 1.509 34.101 32.600 -0.012 0.000 1.641 143 M HN 0.150 nan 8.290 nan 0.000 0.455 144 V N 3.282 123.184 119.914 -0.019 0.000 2.380 144 V HA 0.397 4.522 4.120 0.008 0.000 0.286 144 V C -0.502 175.487 176.094 -0.175 0.000 1.015 144 V CA -0.264 62.002 62.300 -0.057 0.000 0.834 144 V CB 1.600 33.444 31.823 0.034 0.000 1.009 144 V HN 0.911 nan 8.190 nan 0.000 0.428 145 T N 8.912 123.368 114.554 -0.164 0.000 2.799 145 T HA 0.446 4.801 4.350 0.008 0.000 0.296 145 T C 0.064 174.597 174.700 -0.277 0.000 0.947 145 T CA 0.386 62.371 62.100 -0.192 0.000 1.141 145 T CB 0.032 68.832 68.868 -0.112 0.000 0.891 145 T HN 0.562 nan 8.240 nan 0.000 0.533 146 L N 2.182 123.194 121.223 -0.351 0.000 2.341 146 L HA 0.973 5.318 4.340 0.008 0.000 0.267 146 L C 0.738 177.513 176.870 -0.159 0.000 1.022 146 L CA -1.169 53.468 54.840 -0.338 0.000 0.844 146 L CB 1.585 43.353 42.059 -0.486 0.000 1.436 146 L HN 0.755 nan 8.230 nan 0.000 0.483 147 G N -0.674 108.171 108.800 0.075 0.000 2.442 147 G HA2 0.460 4.425 3.960 0.008 0.000 0.296 147 G HA3 0.460 4.425 3.960 0.008 0.000 0.296 147 G C -1.496 173.651 174.900 0.412 0.000 1.564 147 G CA -0.606 44.717 45.100 0.372 0.000 0.828 147 G HN 0.860 nan 8.290 nan 0.000 0.571 148 c N 0.064 118.887 118.600 0.370 0.000 2.454 148 c HA 0.897 5.472 4.570 0.008 0.000 0.336 148 c C -0.225 173.919 174.090 0.090 0.000 1.189 148 c CA -1.257 55.145 56.329 0.123 0.000 1.877 148 c CB 0.889 43.355 42.510 -0.073 0.000 2.348 148 c HN 0.936 nan 8.230 nan 0.000 0.508 149 L N 2.617 123.882 121.223 0.070 0.000 2.298 149 L HA 0.654 4.999 4.340 0.008 0.000 0.284 149 L C -0.497 176.327 176.870 -0.076 0.000 1.013 149 L CA -0.247 54.626 54.840 0.054 0.000 0.824 149 L CB 1.282 43.429 42.059 0.148 0.000 1.221 149 L HN 0.724 nan 8.230 nan 0.000 0.418 150 V N 6.123 125.965 119.914 -0.119 0.000 2.334 150 V HA 0.398 4.523 4.120 0.008 0.000 0.267 150 V C 0.138 176.128 176.094 -0.174 0.000 1.040 150 V CA -0.482 61.663 62.300 -0.259 0.000 0.866 150 V CB 0.861 32.454 31.823 -0.383 0.000 1.019 150 V HN 0.735 nan 8.190 nan 0.000 0.468 151 K N 3.464 123.759 120.400 -0.175 0.000 2.259 151 K HA 0.625 4.950 4.320 0.008 0.000 0.252 151 K C 0.595 177.238 176.600 0.073 0.000 0.936 151 K CA 0.029 56.319 56.287 0.006 0.000 0.810 151 K CB 1.704 34.228 32.500 0.040 0.000 1.143 151 K HN 0.855 nan 8.250 nan 0.000 0.427 152 G N 3.852 112.777 108.800 0.208 0.000 2.367 152 G HA2 -0.273 3.692 3.960 0.008 0.000 0.295 152 G HA3 -0.273 3.692 3.960 0.008 0.000 0.295 152 G C -0.742 174.312 174.900 0.256 0.000 1.019 152 G CA 0.998 46.212 45.100 0.191 0.000 1.224 152 G HN 0.683 nan 8.290 nan 0.000 0.510 153 Y N -1.890 118.430 120.300 0.032 0.000 2.633 153 Y HA 0.883 5.438 4.550 0.008 0.000 0.339 153 Y C -0.521 175.488 175.900 0.182 0.000 1.045 153 Y CA -2.469 55.637 58.100 0.010 0.000 1.098 153 Y CB 1.752 40.045 38.460 -0.278 0.000 1.296 153 Y HN 0.390 nan 8.280 nan 0.000 0.494 154 F N 2.580 122.481 119.950 -0.080 0.000 2.654 154 F HA 0.554 5.086 4.527 0.008 0.000 0.314 154 F C -2.866 173.062 175.800 0.213 0.000 1.116 154 F CA -1.799 56.181 58.000 -0.035 0.000 1.017 154 F CB 2.462 41.422 39.000 -0.067 0.000 1.285 154 F HN 0.394 nan 8.300 nan 0.000 0.448 155 P HA 0.318 nan 4.420 nan 0.000 0.340 155 P C -1.080 176.122 177.300 -0.163 0.000 1.327 155 P CA -0.023 62.778 63.100 -0.498 0.000 0.823 155 P CB 1.147 32.615 31.700 -0.386 0.000 1.953 156 E N -0.407 119.672 120.200 -0.202 0.000 2.250 156 E HA 0.468 4.823 4.350 0.008 0.000 0.269 156 E C -1.909 174.704 176.600 0.021 0.000 1.018 156 E CA -1.296 55.003 56.400 -0.169 0.000 0.873 156 E CB 0.302 29.798 29.700 -0.340 0.000 1.134 156 E HN 0.391 nan 8.360 nan 0.000 0.403 157 P HA 0.341 nan 4.420 nan 0.000 0.290 157 P C -0.882 176.548 177.300 0.216 0.000 1.302 157 P CA -0.708 62.437 63.100 0.075 0.000 0.893 157 P CB 0.948 32.656 31.700 0.013 0.000 1.272 158 V N -2.787 117.212 119.914 0.142 0.000 2.713 158 V HA 0.792 4.916 4.120 0.008 0.000 0.307 158 V C 0.127 176.206 176.094 -0.024 0.000 1.052 158 V CA -0.607 61.697 62.300 0.008 0.000 0.967 158 V CB 0.868 32.531 31.823 -0.267 0.000 1.019 158 V HN 0.773 nan 8.190 nan 0.000 0.459 159 T N 0.520 115.052 114.554 -0.036 0.000 2.771 159 T HA 0.751 5.106 4.350 0.008 0.000 0.281 159 T C -0.653 173.987 174.700 -0.099 0.000 0.982 159 T CA -0.587 61.482 62.100 -0.051 0.000 0.978 159 T CB 1.205 70.055 68.868 -0.030 0.000 0.930 159 T HN 0.792 nan 8.240 nan 0.000 0.447 160 V N 4.217 124.062 119.914 -0.115 0.000 2.483 160 V HA 0.742 4.867 4.120 0.008 0.000 0.297 160 V C 0.239 176.230 176.094 -0.173 0.000 1.027 160 V CA -0.717 61.466 62.300 -0.194 0.000 0.855 160 V CB 1.544 33.239 31.823 -0.214 0.000 0.995 160 V HN 1.238 nan 8.190 nan 0.000 0.424 161 T N 0.464 114.891 114.554 -0.211 0.000 2.916 161 T HA 0.606 4.960 4.350 0.008 0.000 0.298 161 T C -1.102 173.486 174.700 -0.186 0.000 1.031 161 T CA -0.608 61.421 62.100 -0.117 0.000 0.993 161 T CB 1.153 70.005 68.868 -0.026 0.000 1.045 161 T HN 0.417 nan 8.240 nan 0.000 0.454 162 W N 2.003 123.294 121.300 -0.016 0.000 2.272 162 W HA 0.445 5.110 4.660 0.008 0.000 0.318 162 W C 0.822 177.338 176.519 -0.004 0.000 1.255 162 W CA -0.081 57.259 57.345 -0.009 0.000 1.200 162 W CB 0.247 29.699 29.460 -0.013 0.000 1.170 162 W HN 0.754 nan 8.180 nan 0.000 0.549 163 N N 2.087 120.940 118.700 0.255 0.000 2.707 163 N HA -0.242 4.503 4.740 0.008 0.000 0.253 163 N C -0.087 175.479 175.510 0.093 0.000 0.998 163 N CA 1.606 54.748 53.050 0.152 0.000 0.751 163 N CB -1.492 37.087 38.487 0.154 0.000 0.920 163 N HN 0.560 nan 8.380 nan 0.000 0.539 164 S N -2.173 113.562 115.700 0.058 0.000 3.524 164 S HA -0.160 4.315 4.470 0.008 0.000 0.377 164 S C 1.440 176.067 174.600 0.044 0.000 0.949 164 S CA 1.730 59.950 58.200 0.034 0.000 1.264 164 S CB -1.692 61.523 63.200 0.025 0.000 0.918 164 S HN 1.318 nan 8.310 nan 0.000 0.517 165 G N 0.264 109.101 108.800 0.062 0.000 2.205 165 G HA2 -0.424 3.541 3.960 0.008 0.000 0.269 165 G HA3 -0.424 3.541 3.960 0.008 0.000 0.269 165 G C 1.009 175.943 174.900 0.058 0.000 0.977 165 G CA 1.164 46.300 45.100 0.060 0.000 0.652 165 G HN 1.820 nan 8.290 nan 0.000 0.539 166 S N -1.114 114.623 115.700 0.062 0.000 2.562 166 S HA 0.331 4.806 4.470 0.008 0.000 0.221 166 S C 1.425 176.057 174.600 0.053 0.000 0.975 166 S CA 0.646 58.876 58.200 0.049 0.000 0.918 166 S CB 0.209 63.434 63.200 0.042 0.000 0.772 166 S HN 0.324 nan 8.310 nan 0.000 0.531 167 L N 1.983 123.255 121.223 0.081 0.000 2.928 167 L HA 0.503 4.848 4.340 0.008 0.000 0.236 167 L C 1.810 178.698 176.870 0.030 0.000 1.290 167 L CA 0.123 54.994 54.840 0.052 0.000 1.099 167 L CB -1.098 41.002 42.059 0.068 0.000 1.437 167 L HN 0.441 nan 8.230 nan 0.000 0.493 168 A N 0.251 123.088 122.820 0.029 0.000 2.084 168 A HA -0.002 4.323 4.320 0.008 0.000 0.221 168 A C 1.309 178.879 177.584 -0.023 0.000 1.161 168 A CA 1.270 53.316 52.037 0.015 0.000 0.653 168 A CB -0.201 18.804 19.000 0.008 0.000 0.802 168 A HN 0.488 nan 8.150 nan 0.000 0.457 169 A N -1.954 120.842 122.820 -0.039 0.000 2.301 169 A HA 0.538 4.862 4.320 0.008 0.000 0.312 169 A C 1.266 178.793 177.584 -0.094 0.000 1.182 169 A CA 0.199 52.198 52.037 -0.063 0.000 0.826 169 A CB 0.088 19.060 19.000 -0.047 0.000 1.134 169 A HN 1.913 nan 8.150 nan 0.000 0.501 170 G N 0.926 109.655 108.800 -0.119 0.000 2.160 170 G HA2 -0.110 3.855 3.960 0.008 0.000 0.244 170 G HA3 -0.110 3.855 3.960 0.008 0.000 0.244 170 G C 0.056 174.867 174.900 -0.148 0.000 1.022 170 G CA 0.190 45.217 45.100 -0.122 0.000 0.741 170 G HN 1.225 nan 8.290 nan 0.000 0.508 171 V N 0.561 120.351 119.914 -0.207 0.000 2.617 171 V HA 0.732 4.857 4.120 0.008 0.000 0.298 171 V C 0.254 176.154 176.094 -0.323 0.000 1.048 171 V CA -0.561 61.649 62.300 -0.150 0.000 0.964 171 V CB 1.579 33.384 31.823 -0.029 0.000 1.004 171 V HN 0.450 nan 8.190 nan 0.000 0.466 172 H N 0.683 119.683 119.070 -0.117 0.000 2.717 172 H HA 0.602 5.163 4.556 0.008 0.000 0.366 172 H C -0.560 174.649 175.328 -0.199 0.000 1.132 172 H CA -0.552 55.340 56.048 -0.261 0.000 1.180 172 H CB 1.854 31.283 29.762 -0.556 0.000 1.678 172 H HN 0.523 nan 8.280 nan 0.000 0.537 173 T N 3.623 118.119 114.554 -0.096 0.000 2.912 173 T HA 0.304 4.658 4.350 0.008 0.000 0.326 173 T C -0.332 174.333 174.700 -0.059 0.000 1.080 173 T CA -0.662 61.435 62.100 -0.004 0.000 1.000 173 T CB -0.270 68.616 68.868 0.030 0.000 1.008 173 T HN 0.253 nan 8.240 nan 0.000 0.473 174 F N 3.381 123.386 119.950 0.092 0.000 2.545 174 F HA 0.287 4.819 4.527 0.008 0.000 0.348 174 F C -1.543 174.282 175.800 0.041 0.000 1.163 174 F CA -1.896 56.142 58.000 0.065 0.000 1.331 174 F CB -0.288 38.745 39.000 0.055 0.000 1.138 174 F HN 0.308 nan 8.300 nan 0.000 0.602 175 P HA 0.112 nan 4.420 nan 0.000 0.266 175 P C -0.798 176.569 177.300 0.111 0.000 1.195 175 P CA -0.161 63.005 63.100 0.110 0.000 0.768 175 P CB 0.445 32.200 31.700 0.092 0.000 0.838 176 A N 2.833 125.679 122.820 0.044 0.000 2.466 176 A HA 0.418 4.742 4.320 0.008 0.000 0.238 176 A C 0.092 177.735 177.584 0.099 0.000 1.074 176 A CA -0.016 52.051 52.037 0.049 0.000 0.774 176 A CB -0.179 18.746 19.000 -0.125 0.000 1.015 176 A HN 0.458 nan 8.150 nan 0.000 0.498 177 V N 0.336 120.368 119.914 0.197 0.000 2.656 177 V HA 0.688 4.812 4.120 0.008 0.000 0.307 177 V C -0.422 175.850 176.094 0.297 0.000 1.051 177 V CA -0.902 61.529 62.300 0.219 0.000 0.893 177 V CB 1.205 33.104 31.823 0.126 0.000 0.999 177 V HN 0.900 nan 8.190 nan 0.000 0.426 178 L N 3.322 124.686 121.223 0.234 0.000 2.292 178 L HA 0.654 4.998 4.340 0.008 0.000 0.284 178 L C -0.122 176.737 176.870 -0.018 0.000 1.065 178 L CA 0.476 55.301 54.840 -0.025 0.000 0.806 178 L CB 1.085 43.059 42.059 -0.142 0.000 1.175 178 L HN 0.987 nan 8.230 nan 0.000 0.431 179 Q N 4.384 124.152 119.800 -0.052 0.000 2.281 179 Q HA 0.478 4.822 4.340 0.008 0.000 0.263 179 Q C -0.250 175.722 176.000 -0.046 0.000 0.989 179 Q CA -0.126 55.662 55.803 -0.025 0.000 0.852 179 Q CB 1.970 30.714 28.738 0.010 0.000 1.337 179 Q HN 0.980 nan 8.270 nan 0.000 0.418 180 A N 2.823 125.614 122.820 -0.048 0.000 2.640 180 A HA -0.104 4.221 4.320 0.008 0.000 0.300 180 A C 0.882 178.407 177.584 -0.098 0.000 1.499 180 A CA 1.522 53.524 52.037 -0.059 0.000 0.759 180 A CB -2.183 16.795 19.000 -0.037 0.000 1.048 180 A HN 2.170 nan 8.150 nan 0.000 0.450 181 A N -3.034 119.704 122.820 -0.137 0.000 2.847 181 A HA -0.135 4.190 4.320 0.008 0.000 0.263 181 A C 0.269 177.715 177.584 -0.229 0.000 1.391 181 A CA 1.770 53.666 52.037 -0.236 0.000 0.866 181 A CB -2.027 16.802 19.000 -0.285 0.000 1.057 181 A HN 1.793 nan 8.150 nan 0.000 0.673 182 L N -2.239 118.906 121.223 -0.130 0.000 2.424 182 L HA 0.640 4.985 4.340 0.008 0.000 0.258 182 L C -0.225 176.573 176.870 -0.120 0.000 0.995 182 L CA -0.975 53.830 54.840 -0.058 0.000 0.821 182 L CB 1.981 44.045 42.059 0.008 0.000 1.383 182 L HN 0.322 nan 8.230 nan 0.000 0.410 183 Y N -0.104 120.146 120.300 -0.083 0.000 2.419 183 Y HA 0.567 5.122 4.550 0.008 0.000 0.328 183 Y C 0.040 175.994 175.900 0.090 0.000 1.162 183 Y CA -0.417 57.575 58.100 -0.181 0.000 1.174 183 Y CB 2.389 40.401 38.460 -0.746 0.000 1.228 183 Y HN 0.386 nan 8.280 nan 0.000 0.473 184 T N 4.223 119.000 114.554 0.371 0.000 3.032 184 T HA 0.557 4.912 4.350 0.008 0.000 0.312 184 T C -1.600 173.241 174.700 0.234 0.000 1.078 184 T CA -0.693 61.592 62.100 0.308 0.000 1.028 184 T CB 1.269 70.247 68.868 0.185 0.000 1.091 184 T HN 0.470 nan 8.240 nan 0.000 0.457 185 L N -0.165 121.168 121.223 0.184 0.000 2.600 185 L HA 1.038 5.383 4.340 0.008 0.000 0.257 185 L C -1.017 175.911 176.870 0.097 0.000 1.048 185 L CA -1.040 53.881 54.840 0.135 0.000 0.869 185 L CB 1.515 43.659 42.059 0.142 0.000 1.482 185 L HN 0.623 nan 8.230 nan 0.000 0.408 186 S N -0.643 115.157 115.700 0.166 0.000 2.575 186 S HA 0.804 5.279 4.470 0.008 0.000 0.278 186 S C -0.733 174.087 174.600 0.366 0.000 1.139 186 S CA -0.551 57.767 58.200 0.197 0.000 0.954 186 S CB 1.332 64.599 63.200 0.112 0.000 1.054 186 S HN 0.937 nan 8.310 nan 0.000 0.483 187 S N 1.321 117.208 115.700 0.311 0.000 2.593 187 S HA 0.831 5.306 4.470 0.008 0.000 0.297 187 S C -0.588 174.332 174.600 0.532 0.000 1.112 187 S CA -0.445 57.994 58.200 0.399 0.000 1.043 187 S CB 1.249 64.623 63.200 0.291 0.000 1.054 187 S HN 1.248 nan 8.310 nan 0.000 0.516 188 S N 3.356 119.331 115.700 0.458 0.000 2.775 188 S HA 0.488 4.963 4.470 0.008 0.000 0.277 188 S C -1.102 173.458 174.600 -0.068 0.000 1.156 188 S CA -0.601 57.732 58.200 0.221 0.000 1.081 188 S CB 0.989 64.323 63.200 0.224 0.000 1.054 188 S HN 0.583 nan 8.310 nan 0.000 0.482 189 V N 4.075 123.624 119.914 -0.610 0.000 2.539 189 V HA 0.656 4.781 4.120 0.008 0.000 0.292 189 V C -0.163 175.650 176.094 -0.468 0.000 1.045 189 V CA -0.019 61.804 62.300 -0.795 0.000 0.945 189 V CB 1.936 32.781 31.823 -1.630 0.000 0.993 189 V HN 1.023 nan 8.190 nan 0.000 0.464 190 T N 6.044 120.427 114.554 -0.286 0.000 2.963 190 T HA 0.429 4.784 4.350 0.008 0.000 0.343 190 T C -0.339 174.262 174.700 -0.164 0.000 1.146 190 T CA -0.263 61.724 62.100 -0.189 0.000 1.016 190 T CB 0.852 69.667 68.868 -0.088 0.000 1.046 190 T HN 0.743 nan 8.240 nan 0.000 0.496 191 V N 1.857 121.667 119.914 -0.173 0.000 3.109 191 V HA 0.856 4.981 4.120 0.008 0.000 0.317 191 V C -2.685 173.388 176.094 -0.035 0.000 1.074 191 V CA -2.896 59.347 62.300 -0.094 0.000 1.033 191 V CB 1.392 33.169 31.823 -0.075 0.000 1.111 191 V HN 0.413 nan 8.190 nan 0.000 0.458 192 P HA 0.277 nan 4.420 nan 0.000 0.284 192 P C 0.634 177.975 177.300 0.069 0.000 1.258 192 P CA -0.228 62.887 63.100 0.025 0.000 0.824 192 P CB 1.814 33.525 31.700 0.018 0.000 1.038 193 S N 1.518 117.262 115.700 0.073 0.000 2.400 193 S HA -0.150 4.325 4.470 0.008 0.000 0.232 193 S C 1.929 176.585 174.600 0.095 0.000 1.025 193 S CA 2.081 60.347 58.200 0.111 0.000 0.993 193 S CB -0.911 62.339 63.200 0.083 0.000 0.808 193 S HN 0.687 nan 8.310 nan 0.000 0.478 194 S N 0.143 115.879 115.700 0.059 0.000 2.400 194 S HA -0.095 4.379 4.470 0.008 0.000 0.232 194 S C 1.984 176.614 174.600 0.050 0.000 1.025 194 S CA 1.680 59.904 58.200 0.040 0.000 0.993 194 S CB -0.783 62.432 63.200 0.027 0.000 0.808 194 S HN 0.473 nan 8.310 nan 0.000 0.478 195 S N -0.197 115.552 115.700 0.081 0.000 2.377 195 S HA 0.070 4.545 4.470 0.008 0.000 0.223 195 S C 0.538 175.232 174.600 0.155 0.000 1.030 195 S CA 0.433 58.692 58.200 0.098 0.000 0.970 195 S CB -0.414 62.841 63.200 0.091 0.000 0.830 195 S HN 0.785 nan 8.310 nan 0.000 0.473 196 W N 1.834 123.129 121.300 -0.009 0.000 2.154 196 W HA 0.386 5.051 4.660 0.008 0.000 0.486 196 W C -1.981 174.540 176.519 0.003 0.000 1.940 196 W CA -1.005 56.338 57.345 -0.003 0.000 2.166 196 W CB -0.602 28.851 29.460 -0.011 0.000 1.738 196 W HN 0.035 nan 8.180 nan 0.000 0.741 197 P HA -0.454 nan 4.420 nan 0.000 0.238 197 P C 1.772 178.884 177.300 -0.313 0.000 1.099 197 P CA 3.954 66.413 63.100 -1.068 0.000 0.982 197 P CB -0.744 30.369 31.700 -0.978 0.000 0.727 198 S N -1.239 114.329 115.700 -0.220 0.000 2.390 198 S HA -0.265 4.210 4.470 0.008 0.000 0.234 198 S C 0.882 175.465 174.600 -0.029 0.000 1.063 198 S CA 1.487 59.629 58.200 -0.096 0.000 1.108 198 S CB -1.189 61.978 63.200 -0.055 0.000 0.975 198 S HN 0.349 nan 8.310 nan 0.000 0.442 199 E N 0.219 120.435 120.200 0.026 0.000 2.267 199 E HA 0.498 4.853 4.350 0.008 0.000 0.258 199 E C -0.852 175.819 176.600 0.117 0.000 1.074 199 E CA -0.462 55.977 56.400 0.066 0.000 0.915 199 E CB 0.784 30.531 29.700 0.079 0.000 1.186 199 E HN -0.016 nan 8.360 nan 0.000 0.439 200 T N 1.210 115.834 114.554 0.116 0.000 2.832 200 T HA 0.252 4.607 4.350 0.008 0.000 0.313 200 T C -0.843 173.961 174.700 0.174 0.000 1.035 200 T CA -0.470 61.718 62.100 0.146 0.000 0.950 200 T CB 0.102 69.031 68.868 0.102 0.000 0.984 200 T HN 0.103 nan 8.240 nan 0.000 0.486 201 V N 5.436 125.492 119.914 0.236 0.000 2.368 201 V HA 0.306 4.431 4.120 0.008 0.000 0.266 201 V C 0.854 177.110 176.094 0.270 0.000 1.045 201 V CA -0.449 61.989 62.300 0.230 0.000 0.899 201 V CB 0.977 32.896 31.823 0.160 0.000 1.006 201 V HN 0.772 nan 8.190 nan 0.000 0.470 202 T N 4.726 119.433 114.554 0.255 0.000 2.867 202 T HA 0.445 4.800 4.350 0.008 0.000 0.282 202 T C -0.147 174.657 174.700 0.173 0.000 1.000 202 T CA -0.283 61.927 62.100 0.182 0.000 1.042 202 T CB 1.034 69.962 68.868 0.100 0.000 0.973 202 T HN 0.977 nan 8.240 nan 0.000 0.465 203 c N 3.541 122.082 118.600 -0.099 0.000 2.411 203 c HA 0.728 5.303 4.570 0.008 0.000 0.330 203 c C -0.429 173.432 174.090 -0.382 0.000 1.224 203 c CA -1.076 54.895 56.329 -0.596 0.000 1.770 203 c CB -0.348 41.319 42.510 -1.405 0.000 2.297 203 c HN 0.945 nan 8.230 nan 0.000 0.507 204 N N 2.582 121.054 118.700 -0.380 0.000 2.479 204 N HA 0.565 5.310 4.740 0.008 0.000 0.261 204 N C -1.192 174.179 175.510 -0.231 0.000 0.979 204 N CA -0.522 52.392 53.050 -0.226 0.000 0.930 204 N CB 1.971 40.376 38.487 -0.138 0.000 1.172 204 N HN 0.608 nan 8.380 nan 0.000 0.499 205 V N 1.513 121.309 119.914 -0.195 0.000 2.435 205 V HA 0.762 4.887 4.120 0.008 0.000 0.290 205 V C -0.237 175.789 176.094 -0.114 0.000 1.030 205 V CA -0.631 61.561 62.300 -0.181 0.000 0.881 205 V CB 1.326 33.019 31.823 -0.216 0.000 0.983 205 V HN 0.767 nan 8.190 nan 0.000 0.445 206 A N 3.519 126.288 122.820 -0.085 0.000 2.330 206 A HA 0.659 4.984 4.320 0.008 0.000 0.313 206 A C -0.717 176.881 177.584 0.024 0.000 1.124 206 A CA -0.501 51.516 52.037 -0.033 0.000 0.774 206 A CB 0.745 19.727 19.000 -0.030 0.000 1.198 206 A HN 1.000 nan 8.150 nan 0.000 0.465 207 H N 5.584 124.613 119.070 -0.067 0.000 2.786 207 H HA 0.328 4.889 4.556 0.008 0.000 0.284 207 H C -2.196 173.138 175.328 0.010 0.000 1.104 207 H CA -2.112 53.925 56.048 -0.019 0.000 1.339 207 H CB 1.939 31.701 29.762 -0.001 0.000 1.427 207 H HN 0.466 nan 8.280 nan 0.000 0.497 208 P HA -0.047 nan 4.420 nan 0.000 0.225 208 P C 1.353 178.497 177.300 -0.261 0.000 1.156 208 P CA 0.844 63.860 63.100 -0.139 0.000 0.787 208 P CB 0.228 31.891 31.700 -0.062 0.000 0.802 209 A N 1.092 123.623 122.820 -0.482 0.000 2.032 209 A HA -0.139 4.186 4.320 0.008 0.000 0.221 209 A C 1.762 179.139 177.584 -0.346 0.000 1.165 209 A CA 2.138 53.921 52.037 -0.424 0.000 0.645 209 A CB -1.189 17.568 19.000 -0.404 0.000 0.807 209 A HN 0.422 nan 8.150 nan 0.000 0.453 210 S N -2.495 112.948 115.700 -0.428 0.000 2.740 210 S HA 0.400 4.874 4.470 0.008 0.000 0.244 210 S C 0.247 174.804 174.600 -0.072 0.000 1.101 210 S CA 0.432 58.552 58.200 -0.134 0.000 1.123 210 S CB -0.292 62.923 63.200 0.026 0.000 1.012 210 S HN 0.625 nan 8.310 nan 0.000 0.491 211 S N 1.140 116.787 115.700 -0.088 0.000 3.425 211 S HA -0.152 4.323 4.470 0.008 0.000 0.377 211 S C 0.264 174.848 174.600 -0.026 0.000 0.989 211 S CA 1.158 59.329 58.200 -0.048 0.000 1.183 211 S CB -1.780 61.404 63.200 -0.027 0.000 0.908 211 S HN 0.805 nan 8.310 nan 0.000 0.472 212 T N 2.414 116.955 114.554 -0.023 0.000 2.749 212 T HA 0.402 4.757 4.350 0.008 0.000 0.287 212 T C 0.064 174.758 174.700 -0.009 0.000 0.970 212 T CA -0.395 61.708 62.100 0.005 0.000 0.980 212 T CB 0.917 69.814 68.868 0.049 0.000 0.924 212 T HN 0.179 nan 8.240 nan 0.000 0.456 213 K N 2.846 123.235 120.400 -0.019 0.000 2.502 213 K HA 0.672 4.996 4.320 0.008 0.000 0.254 213 K C -1.466 175.112 176.600 -0.036 0.000 0.947 213 K CA -0.673 55.596 56.287 -0.029 0.000 0.834 213 K CB 2.324 34.810 32.500 -0.024 0.000 1.112 213 K HN 0.281 nan 8.250 nan 0.000 0.427 214 V N 2.690 122.571 119.914 -0.056 0.000 2.808 214 V HA 0.254 4.378 4.120 0.008 0.000 0.308 214 V C -1.705 174.341 176.094 -0.080 0.000 1.099 214 V CA -0.856 61.407 62.300 -0.061 0.000 0.920 214 V CB 2.420 34.203 31.823 -0.067 0.000 1.014 214 V HN 0.702 nan 8.190 nan 0.000 0.425 215 D N 3.808 124.173 120.400 -0.058 0.000 2.453 215 D HA 0.472 5.117 4.640 0.008 0.000 0.238 215 D C -0.650 175.627 176.300 -0.039 0.000 1.088 215 D CA -0.476 53.487 54.000 -0.060 0.000 0.854 215 D CB 1.500 42.280 40.800 -0.033 0.000 1.076 215 D HN 0.219 nan 8.370 nan 0.000 0.533 216 K N 1.859 122.225 120.400 -0.057 0.000 2.253 216 K HA 0.237 4.562 4.320 0.008 0.000 0.277 216 K C -0.469 176.148 176.600 0.028 0.000 1.053 216 K CA -0.740 55.541 56.287 -0.010 0.000 0.892 216 K CB 0.760 33.251 32.500 -0.014 0.000 1.102 216 K HN 0.174 nan 8.250 nan 0.000 0.469 217 K N 5.639 126.077 120.400 0.064 0.000 2.322 217 K HA 0.162 4.487 4.320 0.008 0.000 0.283 217 K C -0.318 176.368 176.600 0.143 0.000 1.042 217 K CA -0.533 55.819 56.287 0.108 0.000 0.958 217 K CB 0.446 33.004 32.500 0.098 0.000 0.984 217 K HN 0.524 nan 8.250 nan 0.000 0.473 218 I N 6.236 126.924 120.570 0.197 0.000 2.337 218 I HA 0.107 4.282 4.170 0.008 0.000 0.291 218 I C 0.362 176.660 176.117 0.302 0.000 1.046 218 I CA -0.660 60.773 61.300 0.221 0.000 1.324 218 I CB 0.171 38.289 38.000 0.195 0.000 1.409 218 I HN 0.333 nan 8.210 nan 0.000 0.494 219 V N 5.735 125.810 119.914 0.268 0.000 2.850 219 V HA 0.682 4.807 4.120 0.008 0.000 0.315 219 V C -2.007 174.301 176.094 0.356 0.000 1.064 219 V CA -1.522 60.941 62.300 0.272 0.000 0.979 219 V CB 1.302 33.213 31.823 0.146 0.000 1.039 219 V HN 0.521 nan 8.190 nan 0.000 0.452 220 P HA 0.255 nan 4.420 nan 0.000 0.336 220 P C -0.763 176.663 177.300 0.210 0.000 1.435 220 P CA -0.072 63.230 63.100 0.336 0.000 0.860 220 P CB 0.387 32.032 31.700 -0.092 0.000 2.095 221 R N -1.234 119.344 120.500 0.130 0.000 2.510 221 R HA 0.606 4.951 4.340 0.008 0.000 0.294 221 R C -0.273 176.054 176.300 0.045 0.000 1.056 221 R CA -0.570 55.583 56.100 0.089 0.000 0.918 221 R CB 1.793 32.152 30.300 0.099 0.000 1.187 221 R HN 0.477 nan 8.270 nan 0.000 0.437 222 A N 0.000 122.839 122.820 0.032 0.000 2.254 222 A HA 0.000 4.325 4.320 0.008 0.000 0.244 222 A CA 0.000 52.047 52.037 0.017 0.000 0.836 222 A CB 0.000 19.008 19.000 0.014 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486