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 1wob_1_C DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLFAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.215 176.300 -0.142 0.000 0.893 3 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 3 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 4 K N 3.818 124.192 120.400 -0.043 0.000 2.379 4 K HA 0.124 4.444 4.320 -0.000 0.000 0.284 4 K C -0.688 175.963 176.600 0.086 0.000 1.044 4 K CA -0.168 56.106 56.287 -0.020 0.000 0.974 4 K CB 0.384 32.925 32.500 0.068 0.000 0.962 4 K HN 0.328 nan 8.250 nan 0.000 0.474 5 Y N 3.144 123.472 120.300 0.046 0.000 2.480 5 Y HA 0.061 4.611 4.550 0.000 0.000 0.338 5 Y C -0.116 175.835 175.900 0.084 0.000 1.220 5 Y CA -0.089 58.028 58.100 0.027 0.000 1.430 5 Y CB 0.280 38.707 38.460 -0.055 0.000 1.311 5 Y HN 0.415 nan 8.280 nan 0.000 0.575 6 F N 2.738 122.753 119.950 0.110 0.000 2.496 6 F HA 0.573 5.100 4.527 -0.000 0.000 0.341 6 F C -1.334 174.457 175.800 -0.015 0.000 1.134 6 F CA -0.967 57.055 58.000 0.037 0.000 0.968 6 F CB 0.808 39.849 39.000 0.069 0.000 1.205 6 F HN 0.094 nan 8.300 nan 0.000 0.436 7 V N 5.697 125.523 119.914 -0.147 0.000 2.409 7 V HA 0.823 4.943 4.120 -0.000 0.000 0.291 7 V C -0.226 175.867 176.094 -0.002 0.000 1.020 7 V CA -0.593 61.723 62.300 0.027 0.000 0.848 7 V CB 1.112 32.911 31.823 -0.039 0.000 0.990 7 V HN 0.889 nan 8.190 nan 0.000 0.430 8 A N 3.975 126.946 122.820 0.251 0.000 2.365 8 A HA 0.949 5.269 4.320 -0.000 0.000 0.318 8 A C -0.140 177.614 177.584 0.283 0.000 1.091 8 A CA -0.490 51.703 52.037 0.260 0.000 0.763 8 A CB 1.696 21.005 19.000 0.515 0.000 1.248 8 A HN 1.269 nan 8.150 nan 0.000 0.442 9 A N 2.151 125.037 122.820 0.111 0.000 2.256 9 A HA 0.565 4.885 4.320 -0.000 0.000 0.317 9 A C -0.289 177.304 177.584 0.014 0.000 1.318 9 A CA -0.591 51.358 52.037 -0.147 0.000 0.894 9 A CB -0.009 18.629 19.000 -0.604 0.000 1.165 9 A HN 0.706 nan 8.150 nan 0.000 0.525 10 N N 3.132 121.896 118.700 0.107 0.000 2.645 10 N HA 0.104 4.844 4.740 -0.000 0.000 0.233 10 N C 0.131 175.775 175.510 0.223 0.000 1.058 10 N CA -0.678 52.449 53.050 0.127 0.000 0.942 10 N CB 0.090 38.606 38.487 0.049 0.000 1.210 10 N HN 0.691 nan 8.380 nan 0.000 0.512 11 W N 3.329 124.660 121.300 0.051 0.000 2.611 11 W HA 0.037 4.697 4.660 0.000 0.000 0.251 11 W C 1.151 177.669 176.519 -0.002 0.000 1.265 11 W CA -0.160 57.194 57.345 0.015 0.000 1.295 11 W CB -0.600 28.884 29.460 0.039 0.000 1.129 11 W HN 0.512 nan 8.180 nan 0.000 0.630 12 K N -1.336 119.175 120.400 0.186 0.000 1.987 12 K HA -0.356 3.964 4.320 -0.000 0.000 0.206 12 K C 0.305 176.942 176.600 0.062 0.000 1.587 12 K CA 1.370 57.681 56.287 0.039 0.000 0.589 12 K CB -1.629 30.861 32.500 -0.016 0.000 0.682 12 K HN 0.031 nan 8.250 nan 0.000 0.876 13 C N 3.484 122.788 119.300 0.006 0.000 2.484 13 C HA 0.293 4.753 4.460 -0.000 0.000 0.494 13 C C -0.659 174.337 174.990 0.010 0.000 1.052 13 C CA -0.324 58.694 59.018 -0.000 0.000 1.307 13 C CB -2.238 25.479 27.740 -0.037 0.000 1.464 13 C HN 0.346 nan 8.230 nan 0.000 0.564 14 N N 1.275 120.004 118.700 0.048 0.000 2.416 14 N HA 0.704 5.444 4.740 -0.000 0.000 0.276 14 N C -0.468 175.053 175.510 0.018 0.000 1.261 14 N CA 0.436 53.488 53.050 0.003 0.000 0.790 14 N CB 2.112 40.568 38.487 -0.051 0.000 1.554 14 N HN 0.783 nan 8.380 nan 0.000 0.481 15 G N -0.060 108.710 108.800 -0.050 0.000 2.587 15 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 15 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 15 G C -0.836 174.071 174.900 0.012 0.000 1.236 15 G CA -0.419 44.619 45.100 -0.104 0.000 0.820 15 G HN 0.804 nan 8.290 nan 0.000 0.645 16 T N -1.101 113.362 114.554 -0.151 0.000 2.883 16 T HA 0.678 5.028 4.350 -0.000 0.000 0.296 16 T C 1.613 176.148 174.700 -0.275 0.000 1.117 16 T CA -0.230 61.795 62.100 -0.125 0.000 1.006 16 T CB 1.667 70.480 68.868 -0.091 0.000 1.191 16 T HN 0.909 nan 8.240 nan 0.000 0.508 17 L N 0.317 121.370 121.223 -0.283 0.000 2.081 17 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 17 L C 2.805 179.599 176.870 -0.128 0.000 1.080 17 L CA 1.481 56.087 54.840 -0.390 0.000 0.754 17 L CB -0.511 41.291 42.059 -0.428 0.000 0.893 17 L HN 0.708 nan 8.230 nan 0.000 0.433 18 E N -0.008 120.120 120.200 -0.119 0.000 2.028 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 18 E C 2.434 178.965 176.600 -0.116 0.000 0.988 18 E CA 1.615 57.965 56.400 -0.085 0.000 0.799 18 E CB -0.343 29.310 29.700 -0.078 0.000 0.755 18 E HN 0.540 nan 8.360 nan 0.000 0.447 19 S N 0.829 116.432 115.700 -0.161 0.000 2.383 19 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 19 S C 2.236 176.661 174.600 -0.291 0.000 1.030 19 S CA 1.046 59.116 58.200 -0.217 0.000 1.002 19 S CB -0.609 62.445 63.200 -0.243 0.000 0.829 19 S HN 0.180 nan 8.310 nan 0.000 0.467 20 I N 1.835 122.230 120.570 -0.292 0.000 2.252 20 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 20 I C 2.816 178.818 176.117 -0.192 0.000 1.102 20 I CA 1.527 62.644 61.300 -0.304 0.000 1.385 20 I CB -0.341 37.562 38.000 -0.162 0.000 1.064 20 I HN 0.345 nan 8.210 nan 0.000 0.414 21 K N 0.629 120.979 120.400 -0.083 0.000 2.063 21 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 21 K C 2.363 178.881 176.600 -0.136 0.000 1.048 21 K CA 1.971 58.200 56.287 -0.096 0.000 0.928 21 K CB -0.126 32.364 32.500 -0.017 0.000 0.713 21 K HN 0.122 nan 8.250 nan 0.000 0.442 22 S N 0.248 115.862 115.700 -0.142 0.000 2.355 22 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 22 S C 1.876 176.357 174.600 -0.198 0.000 1.031 22 S CA 1.008 59.124 58.200 -0.141 0.000 0.993 22 S CB -0.285 62.839 63.200 -0.128 0.000 0.859 22 S HN 0.333 nan 8.310 nan 0.000 0.453 23 L N 1.949 122.988 121.223 -0.308 0.000 1.976 23 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 23 L C 2.848 179.316 176.870 -0.671 0.000 1.071 23 L CA 2.764 57.304 54.840 -0.500 0.000 0.746 23 L CB -1.612 40.051 42.059 -0.659 0.000 0.890 23 L HN 0.599 nan 8.230 nan 0.000 0.432 24 T N -2.989 111.257 114.554 -0.513 0.000 2.849 24 T HA -0.242 4.108 4.350 -0.000 0.000 0.270 24 T C 1.778 176.354 174.700 -0.207 0.000 1.066 24 T CA 1.601 63.460 62.100 -0.401 0.000 1.130 24 T CB -0.882 67.844 68.868 -0.235 0.000 0.864 24 T HN 0.413 nan 8.240 nan 0.000 0.481 25 N N 1.109 119.714 118.700 -0.159 0.000 2.084 25 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 25 N C 2.041 177.565 175.510 0.023 0.000 1.030 25 N CA 1.660 54.677 53.050 -0.055 0.000 0.849 25 N CB -0.502 37.951 38.487 -0.057 0.000 1.012 25 N HN 0.405 nan 8.380 nan 0.000 0.423 26 S N -0.315 115.399 115.700 0.022 0.000 2.348 26 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 26 S C 1.566 176.376 174.600 0.349 0.000 1.033 26 S CA 0.894 59.191 58.200 0.162 0.000 1.010 26 S CB -0.517 62.793 63.200 0.184 0.000 0.891 26 S HN 0.308 nan 8.310 nan 0.000 0.442 27 F N 2.684 122.693 119.950 0.099 0.000 2.087 27 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 27 F C 2.257 178.241 175.800 0.307 0.000 1.100 27 F CA 0.670 58.764 58.000 0.156 0.000 1.226 27 F CB -1.518 37.372 39.000 -0.184 0.000 0.983 27 F HN 0.208 nan 8.300 nan 0.000 0.479 28 N N 0.429 119.344 118.700 0.358 0.000 2.348 28 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 28 N C 1.405 177.089 175.510 0.289 0.000 1.019 28 N CA 0.725 53.997 53.050 0.369 0.000 0.880 28 N CB -0.548 38.045 38.487 0.176 0.000 0.965 28 N HN 0.334 nan 8.380 nan 0.000 0.437 29 N N 0.675 119.521 118.700 0.243 0.000 2.396 29 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 29 N C 0.374 175.991 175.510 0.178 0.000 1.028 29 N CA 0.018 53.171 53.050 0.171 0.000 0.893 29 N CB -0.074 38.495 38.487 0.137 0.000 0.967 29 N HN 0.207 nan 8.380 nan 0.000 0.440 30 L N 1.972 123.352 121.223 0.261 0.000 2.418 30 L HA 0.106 4.446 4.340 -0.000 0.000 0.274 30 L C -0.305 176.691 176.870 0.210 0.000 1.135 30 L CA -0.233 54.750 54.840 0.238 0.000 0.870 30 L CB 0.296 42.529 42.059 0.289 0.000 1.154 30 L HN -0.075 nan 8.230 nan 0.000 0.462 31 D N 5.110 125.583 120.400 0.121 0.000 2.359 31 D HA 0.418 5.058 4.640 -0.000 0.000 0.230 31 D C -1.028 175.314 176.300 0.071 0.000 1.118 31 D CA -0.087 53.928 54.000 0.025 0.000 0.844 31 D CB 0.187 40.990 40.800 0.006 0.000 1.059 31 D HN 0.314 nan 8.370 nan 0.000 0.493 32 F N 1.118 121.011 119.950 -0.094 0.000 2.599 32 F HA 0.502 5.029 4.527 -0.000 0.000 0.311 32 F C -1.010 174.719 175.800 -0.118 0.000 1.076 32 F CA -1.458 56.475 58.000 -0.111 0.000 0.937 32 F CB 1.147 40.053 39.000 -0.156 0.000 1.282 32 F HN 0.000 nan 8.300 nan 0.000 0.460 33 D N 4.111 124.544 120.400 0.056 0.000 2.347 33 D HA 0.360 5.000 4.640 -0.000 0.000 0.235 33 D C -1.550 174.795 176.300 0.075 0.000 1.149 33 D CA -2.613 51.364 54.000 -0.037 0.000 0.850 33 D CB 1.489 42.290 40.800 0.002 0.000 1.061 33 D HN 0.312 nan 8.370 nan 0.000 0.487 34 P HA -0.162 nan 4.420 nan 0.000 0.221 34 P C 0.867 178.207 177.300 0.066 0.000 1.145 34 P CA 0.765 63.903 63.100 0.063 0.000 0.795 34 P CB 0.129 31.784 31.700 -0.075 0.000 0.775 35 S N -1.071 114.647 115.700 0.030 0.000 2.562 35 S HA 0.078 4.548 4.470 -0.000 0.000 0.221 35 S C 1.647 176.270 174.600 0.039 0.000 0.975 35 S CA 0.305 58.524 58.200 0.032 0.000 0.918 35 S CB -0.474 62.733 63.200 0.012 0.000 0.772 35 S HN 0.226 nan 8.310 nan 0.000 0.531 36 K N -0.326 120.106 120.400 0.052 0.000 2.399 36 K HA 0.412 4.732 4.320 -0.000 0.000 0.196 36 K C -0.588 176.042 176.600 0.051 0.000 1.103 36 K CA -0.047 56.265 56.287 0.041 0.000 0.986 36 K CB 0.469 32.991 32.500 0.037 0.000 0.952 36 K HN 0.294 nan 8.250 nan 0.000 0.541 37 L N 1.145 122.416 121.223 0.079 0.000 2.482 37 L HA 0.372 4.712 4.340 -0.000 0.000 0.263 37 L C -2.118 174.752 176.870 -0.001 0.000 0.957 37 L CA -0.528 54.334 54.840 0.036 0.000 0.836 37 L CB 2.111 44.153 42.059 -0.027 0.000 1.324 37 L HN -0.129 nan 8.230 nan 0.000 0.406 38 D N 3.865 124.226 120.400 -0.066 0.000 2.274 38 D HA 0.484 5.124 4.640 -0.000 0.000 0.239 38 D C -0.899 175.125 176.300 -0.459 0.000 1.104 38 D CA 0.125 54.005 54.000 -0.201 0.000 0.840 38 D CB 2.255 42.937 40.800 -0.196 0.000 1.100 38 D HN 0.287 nan 8.370 nan 0.000 0.477 39 V N 3.264 122.933 119.914 -0.408 0.000 2.409 39 V HA 0.278 4.398 4.120 -0.000 0.000 0.290 39 V C 0.044 175.974 176.094 -0.272 0.000 1.017 39 V CA -0.736 61.323 62.300 -0.402 0.000 0.841 39 V CB 1.858 33.365 31.823 -0.527 0.000 1.003 39 V HN 0.240 nan 8.190 nan 0.000 0.426 40 V N 5.428 125.094 119.914 -0.413 0.000 2.581 40 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 40 V C -0.249 175.629 176.094 -0.360 0.000 1.041 40 V CA -0.722 61.304 62.300 -0.456 0.000 0.907 40 V CB 2.195 33.521 31.823 -0.828 0.000 0.994 40 V HN 0.550 nan 8.190 nan 0.000 0.442 41 V N 4.142 123.772 119.914 -0.473 0.000 2.448 41 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 41 V C -0.960 174.717 176.094 -0.694 0.000 1.025 41 V CA -0.399 61.562 62.300 -0.565 0.000 0.859 41 V CB 1.559 33.014 31.823 -0.614 0.000 0.988 41 V HN 0.713 nan 8.190 nan 0.000 0.431 42 F N 6.773 126.487 119.950 -0.394 0.000 2.307 42 F HA 0.469 4.996 4.527 -0.000 0.000 0.369 42 F C -1.948 173.763 175.800 -0.147 0.000 1.076 42 F CA -2.172 55.726 58.000 -0.170 0.000 1.149 42 F CB 1.388 40.353 39.000 -0.058 0.000 1.410 42 F HN 0.330 nan 8.300 nan 0.000 0.481 43 P HA 0.218 nan 4.420 nan 0.000 0.282 43 P C -0.290 177.206 177.300 0.327 0.000 1.287 43 P CA -0.318 62.974 63.100 0.319 0.000 0.792 43 P CB 1.618 33.508 31.700 0.318 0.000 1.163 44 V N 1.017 121.139 119.914 0.347 0.000 2.740 44 V HA -0.052 4.068 4.120 -0.000 0.000 0.303 44 V C 2.344 178.526 176.094 0.146 0.000 1.054 44 V CA 0.961 63.352 62.300 0.152 0.000 1.106 44 V CB 0.167 31.975 31.823 -0.024 0.000 0.957 44 V HN 0.822 nan 8.190 nan 0.000 0.486 45 S N 4.211 119.957 115.700 0.078 0.000 2.381 45 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 45 S C 1.644 176.309 174.600 0.107 0.000 1.052 45 S CA 1.941 60.191 58.200 0.083 0.000 1.068 45 S CB -0.973 62.232 63.200 0.009 0.000 0.918 45 S HN 1.134 nan 8.310 nan 0.000 0.448 46 V N -1.021 118.900 119.914 0.012 0.000 3.078 46 V HA 0.036 4.156 4.120 -0.000 0.000 0.265 46 V C 1.845 178.018 176.094 0.132 0.000 1.122 46 V CA 1.711 64.020 62.300 0.016 0.000 1.141 46 V CB -1.612 30.158 31.823 -0.089 0.000 0.735 46 V HN 0.675 nan 8.190 nan 0.000 0.498 47 H N -2.662 116.495 119.070 0.145 0.000 2.622 47 H HA 0.169 4.725 4.556 -0.000 0.000 0.269 47 H C 1.762 177.215 175.328 0.208 0.000 0.977 47 H CA 0.436 56.587 56.048 0.173 0.000 1.179 47 H CB 0.292 30.172 29.762 0.197 0.000 1.458 47 H HN 0.475 nan 8.280 nan 0.000 0.531 48 Y N 2.152 122.580 120.300 0.212 0.000 2.030 48 Y HA -0.370 4.180 4.550 -0.000 0.000 0.274 48 Y C 2.385 178.354 175.900 0.114 0.000 1.153 48 Y CA 2.046 60.225 58.100 0.132 0.000 1.115 48 Y CB -0.369 38.143 38.460 0.087 0.000 0.969 48 Y HN 0.183 nan 8.280 nan 0.000 0.488 49 D N -1.338 119.170 120.400 0.180 0.000 2.133 49 D HA -0.302 4.338 4.640 -0.000 0.000 0.192 49 D C 2.072 178.383 176.300 0.017 0.000 1.001 49 D CA 2.045 56.094 54.000 0.082 0.000 0.844 49 D CB -0.357 40.538 40.800 0.159 0.000 0.944 49 D HN 0.557 nan 8.370 nan 0.000 0.447 50 H N -0.047 119.019 119.070 -0.005 0.000 2.319 50 H HA -0.081 4.475 4.556 0.000 0.000 0.299 50 H C 1.940 177.225 175.328 -0.072 0.000 1.092 50 H CA 2.624 58.656 56.048 -0.026 0.000 1.302 50 H CB -0.360 29.400 29.762 -0.003 0.000 1.373 50 H HN -0.001 nan 8.280 nan 0.000 0.497 51 T N 0.138 114.638 114.554 -0.090 0.000 2.777 51 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 51 T C 2.048 176.587 174.700 -0.268 0.000 1.040 51 T CA 1.506 63.505 62.100 -0.169 0.000 1.141 51 T CB -0.227 68.605 68.868 -0.060 0.000 0.868 51 T HN 0.209 nan 8.240 nan 0.000 0.444 52 R N 1.628 121.911 120.500 -0.361 0.000 2.081 52 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 52 R C 2.131 178.316 176.300 -0.192 0.000 1.131 52 R CA 1.587 57.480 56.100 -0.345 0.000 0.960 52 R CB -0.268 29.737 30.300 -0.491 0.000 0.856 52 R HN 0.319 nan 8.270 nan 0.000 0.436 53 K N -0.137 120.160 120.400 -0.171 0.000 2.097 53 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 53 K C 2.017 178.535 176.600 -0.136 0.000 1.050 53 K CA 1.498 57.713 56.287 -0.120 0.000 0.938 53 K CB -0.137 32.306 32.500 -0.095 0.000 0.718 53 K HN 0.210 nan 8.250 nan 0.000 0.442 54 L N 0.913 122.010 121.223 -0.210 0.000 2.156 54 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 54 L C 1.015 177.803 176.870 -0.137 0.000 1.095 54 L CA 0.339 55.058 54.840 -0.201 0.000 0.770 54 L CB -0.133 41.740 42.059 -0.310 0.000 0.914 54 L HN 0.105 nan 8.230 nan 0.000 0.439 55 L N 0.207 121.350 121.223 -0.134 0.000 2.350 55 L HA 0.163 4.503 4.340 -0.000 0.000 0.275 55 L C 0.267 177.166 176.870 0.049 0.000 1.099 55 L CA -0.191 54.600 54.840 -0.082 0.000 0.808 55 L CB 1.105 43.081 42.059 -0.139 0.000 1.149 55 L HN 0.141 nan 8.230 nan 0.000 0.442 56 Q N 0.883 120.796 119.800 0.188 0.000 2.354 56 Q HA 0.078 4.418 4.340 -0.000 0.000 0.244 56 Q C 1.161 177.274 176.000 0.189 0.000 0.969 56 Q CA -0.291 55.617 55.803 0.176 0.000 0.885 56 Q CB 1.291 30.138 28.738 0.181 0.000 1.241 56 Q HN 0.676 nan 8.270 nan 0.000 0.461 57 S N 1.843 117.588 115.700 0.075 0.000 2.400 57 S HA -0.294 4.176 4.470 -0.000 0.000 0.234 57 S C 1.463 176.078 174.600 0.026 0.000 1.049 57 S CA 2.103 60.330 58.200 0.045 0.000 1.039 57 S CB -0.262 62.941 63.200 0.004 0.000 0.856 57 S HN 0.641 nan 8.310 nan 0.000 0.465 58 K N 0.339 120.694 120.400 -0.076 0.000 2.362 58 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 58 K C -0.167 176.355 176.600 -0.129 0.000 1.045 58 K CA 0.864 56.986 56.287 -0.275 0.000 0.936 58 K CB -0.417 31.613 32.500 -0.784 0.000 0.747 58 K HN 0.281 nan 8.250 nan 0.000 0.467 59 F N 1.853 121.870 119.950 0.112 0.000 2.410 59 F HA 0.254 4.781 4.527 0.000 0.000 0.349 59 F C 0.451 176.266 175.800 0.026 0.000 1.117 59 F CA -0.812 57.266 58.000 0.130 0.000 1.104 59 F CB 1.751 40.820 39.000 0.115 0.000 1.122 59 F HN -0.148 nan 8.300 nan 0.000 0.483 60 S N 0.998 116.788 115.700 0.150 0.000 2.646 60 S HA 0.694 5.164 4.470 -0.000 0.000 0.276 60 S C -0.136 174.443 174.600 -0.035 0.000 1.222 60 S CA -0.660 57.592 58.200 0.088 0.000 1.014 60 S CB 1.231 64.507 63.200 0.126 0.000 0.991 60 S HN 0.695 nan 8.310 nan 0.000 0.533 61 T N -0.975 113.581 114.554 0.003 0.000 2.903 61 T HA 0.849 5.199 4.350 -0.000 0.000 0.299 61 T C -0.167 174.566 174.700 0.054 0.000 1.093 61 T CA -0.801 61.243 62.100 -0.093 0.000 1.002 61 T CB 1.819 70.635 68.868 -0.086 0.000 1.127 61 T HN 0.753 nan 8.240 nan 0.000 0.488 62 G N 0.623 109.351 108.800 -0.119 0.000 2.749 62 G HA2 0.740 4.700 3.960 -0.000 0.000 0.300 62 G HA3 0.740 4.700 3.960 -0.000 0.000 0.300 62 G C -1.256 173.830 174.900 0.309 0.000 1.352 62 G CA -1.078 44.085 45.100 0.105 0.000 0.789 62 G HN 1.214 nan 8.290 nan 0.000 0.509 63 I N -2.523 118.265 120.570 0.362 0.000 2.693 63 I HA 0.492 4.662 4.170 -0.000 0.000 0.303 63 I C 0.556 176.847 176.117 0.290 0.000 1.025 63 I CA -1.025 60.438 61.300 0.270 0.000 1.086 63 I CB 2.461 40.488 38.000 0.046 0.000 1.268 63 I HN 0.530 nan 8.210 nan 0.000 0.440 64 Q N 1.843 121.733 119.800 0.149 0.000 2.488 64 Q HA 0.059 4.399 4.340 -0.000 0.000 0.211 64 Q C -0.314 175.646 176.000 -0.068 0.000 0.967 64 Q CA 0.781 56.572 55.803 -0.021 0.000 0.926 64 Q CB -0.090 28.619 28.738 -0.049 0.000 0.992 64 Q HN 0.711 nan 8.270 nan 0.000 0.506 65 N N -1.400 117.280 118.700 -0.033 0.000 3.043 65 N HA 0.358 5.098 4.740 -0.000 0.000 0.243 65 N C -2.273 173.212 175.510 -0.042 0.000 1.347 65 N CA -0.554 52.462 53.050 -0.058 0.000 0.896 65 N CB 2.010 40.438 38.487 -0.097 0.000 1.501 65 N HN -0.119 nan 8.380 nan 0.000 0.504 66 V N 0.690 120.574 119.914 -0.050 0.000 2.971 66 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 66 V C -0.488 175.571 176.094 -0.059 0.000 1.130 66 V CA -0.522 61.750 62.300 -0.046 0.000 0.964 66 V CB 1.951 33.750 31.823 -0.041 0.000 1.029 66 V HN 0.823 nan 8.190 nan 0.000 0.427 67 S N 3.309 118.981 115.700 -0.046 0.000 2.585 67 S HA 0.244 4.714 4.470 -0.000 0.000 0.273 67 S C 1.009 175.523 174.600 -0.142 0.000 1.339 67 S CA 0.476 58.646 58.200 -0.050 0.000 1.028 67 S CB 0.828 64.041 63.200 0.022 0.000 0.906 67 S HN 0.941 nan 8.310 nan 0.000 0.528 68 K N 2.185 122.401 120.400 -0.306 0.000 2.400 68 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 68 K C -0.421 175.832 176.600 -0.578 0.000 1.033 68 K CA 0.239 56.251 56.287 -0.460 0.000 1.021 68 K CB -0.071 32.073 32.500 -0.592 0.000 0.808 68 K HN 0.457 nan 8.250 nan 0.000 0.505 69 F N 1.302 121.078 119.950 -0.291 0.000 2.450 69 F HA 0.491 5.018 4.527 -0.000 0.000 0.328 69 F C 1.423 177.082 175.800 -0.235 0.000 1.068 69 F CA -0.778 56.980 58.000 -0.403 0.000 1.007 69 F CB 0.786 39.123 39.000 -1.104 0.000 1.251 69 F HN -0.031 nan 8.300 nan 0.000 0.492 70 G N -0.165 108.689 108.800 0.090 0.000 2.531 70 G HA2 0.192 4.152 3.960 -0.000 0.000 0.253 70 G HA3 0.192 4.152 3.960 -0.000 0.000 0.253 70 G C -0.623 174.375 174.900 0.163 0.000 1.439 70 G CA -0.770 44.387 45.100 0.096 0.000 1.056 70 G HN 0.513 nan 8.290 nan 0.000 0.555 71 N N -0.376 118.406 118.700 0.137 0.000 2.453 71 N HA 0.513 5.253 4.740 -0.000 0.000 0.253 71 N C 0.592 176.223 175.510 0.203 0.000 1.252 71 N CA 1.333 54.470 53.050 0.144 0.000 0.917 71 N CB 1.129 39.665 38.487 0.081 0.000 1.117 71 N HN 1.066 nan 8.380 nan 0.000 0.442 72 G N -1.081 107.818 108.800 0.164 0.000 2.340 72 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.282 72 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.282 72 G C -1.267 173.544 174.900 -0.149 0.000 1.312 72 G CA -0.839 44.283 45.100 0.036 0.000 0.942 72 G HN 0.359 nan 8.290 nan 0.000 0.495 73 S N 0.894 116.302 115.700 -0.486 0.000 3.829 73 S HA 0.421 4.891 4.470 -0.000 0.000 0.250 73 S C -1.074 172.968 174.600 -0.929 0.000 1.263 73 S CA 0.313 58.175 58.200 -0.562 0.000 0.955 73 S CB -0.748 62.172 63.200 -0.466 0.000 1.611 73 S HN 0.436 nan 8.310 nan 0.000 0.483 74 Y N 0.016 120.247 120.300 -0.115 0.000 2.513 74 Y HA 0.202 4.752 4.550 -0.000 0.000 0.341 74 Y C 0.654 176.514 175.900 -0.067 0.000 1.075 74 Y CA -1.126 56.890 58.100 -0.140 0.000 1.190 74 Y CB -0.363 37.994 38.460 -0.171 0.000 1.111 74 Y HN 0.165 nan 8.280 nan 0.000 0.644 75 T N 1.291 115.854 114.554 0.015 0.000 2.891 75 T HA 0.257 4.607 4.350 -0.000 0.000 0.296 75 T C 1.316 176.036 174.700 0.034 0.000 1.025 75 T CA 2.045 64.152 62.100 0.013 0.000 1.149 75 T CB 0.253 69.113 68.868 -0.013 0.000 1.007 75 T HN 1.070 nan 8.240 nan 0.000 0.528 76 G N 2.524 111.338 108.800 0.023 0.000 2.199 76 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 76 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 76 G C 0.027 174.936 174.900 0.015 0.000 0.982 76 G CA -0.164 44.942 45.100 0.010 0.000 0.632 76 G HN 0.634 nan 8.290 nan 0.000 0.529 77 E N -0.392 119.839 120.200 0.051 0.000 2.250 77 E HA 0.662 5.012 4.350 -0.000 0.000 0.269 77 E C -0.178 176.446 176.600 0.039 0.000 1.018 77 E CA -0.641 55.792 56.400 0.054 0.000 0.873 77 E CB 2.089 31.858 29.700 0.115 0.000 1.134 77 E HN 0.252 nan 8.360 nan 0.000 0.403 78 V N 1.923 121.847 119.914 0.017 0.000 2.376 78 V HA 0.186 4.306 4.120 -0.000 0.000 0.287 78 V C 0.195 176.290 176.094 0.002 0.000 1.015 78 V CA -0.724 61.578 62.300 0.003 0.000 0.834 78 V CB 1.366 33.175 31.823 -0.025 0.000 1.001 78 V HN 0.719 nan 8.190 nan 0.000 0.428 79 S N 4.058 119.768 115.700 0.016 0.000 2.632 79 S HA 0.586 5.056 4.470 -0.000 0.000 0.267 79 S C 1.360 175.953 174.600 -0.011 0.000 1.276 79 S CA 0.108 58.315 58.200 0.011 0.000 0.998 79 S CB 1.788 65.011 63.200 0.038 0.000 0.953 79 S HN 1.015 nan 8.310 nan 0.000 0.547 80 A N 0.951 123.760 122.820 -0.019 0.000 1.969 80 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 80 A C 1.948 179.520 177.584 -0.020 0.000 1.169 80 A CA 1.492 53.514 52.037 -0.026 0.000 0.635 80 A CB -1.061 17.919 19.000 -0.032 0.000 0.810 80 A HN 0.906 nan 8.150 nan 0.000 0.445 81 E N 0.183 120.379 120.200 -0.006 0.000 2.085 81 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 81 E C 1.750 178.347 176.600 -0.005 0.000 0.994 81 E CA 1.386 57.786 56.400 -0.001 0.000 0.801 81 E CB -0.337 29.370 29.700 0.013 0.000 0.743 81 E HN 0.693 nan 8.360 nan 0.000 0.453 82 I N 0.488 121.056 120.570 -0.004 0.000 2.315 82 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 82 I C 2.265 178.362 176.117 -0.033 0.000 1.117 82 I CA 0.863 62.156 61.300 -0.010 0.000 1.404 82 I CB -0.266 37.731 38.000 -0.005 0.000 1.071 82 I HN 0.122 nan 8.210 nan 0.000 0.419 83 A N 0.778 123.570 122.820 -0.047 0.000 1.898 83 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 83 A C 2.384 179.933 177.584 -0.059 0.000 1.181 83 A CA 1.774 53.763 52.037 -0.079 0.000 0.620 83 A CB -0.463 18.492 19.000 -0.076 0.000 0.819 83 A HN 0.329 nan 8.150 nan 0.000 0.442 84 K N -0.189 120.190 120.400 -0.036 0.000 2.002 84 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 84 K C 1.788 178.381 176.600 -0.012 0.000 1.048 84 K CA 1.988 58.261 56.287 -0.023 0.000 0.930 84 K CB -0.350 32.139 32.500 -0.018 0.000 0.714 84 K HN 0.460 nan 8.250 nan 0.000 0.438 85 D N 0.187 120.582 120.400 -0.009 0.000 2.190 85 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 85 D C 1.719 178.023 176.300 0.007 0.000 0.992 85 D CA 0.917 54.918 54.000 0.001 0.000 0.854 85 D CB 0.079 40.881 40.800 0.003 0.000 0.936 85 D HN 0.247 nan 8.370 nan 0.000 0.462 86 L N -0.444 120.776 121.223 -0.005 0.000 2.591 86 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 86 L C -0.046 176.846 176.870 0.038 0.000 1.133 86 L CA 0.156 55.002 54.840 0.010 0.000 0.880 86 L CB -0.227 41.810 42.059 -0.038 0.000 1.033 86 L HN 0.069 nan 8.230 nan 0.000 0.450 87 N N 0.003 118.716 118.700 0.021 0.000 2.754 87 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 87 N C -0.391 175.159 175.510 0.065 0.000 1.093 87 N CA 0.487 53.562 53.050 0.042 0.000 0.699 87 N CB -1.369 37.157 38.487 0.065 0.000 1.016 87 N HN 0.239 nan 8.380 nan 0.000 0.552 88 I N 0.424 120.988 120.570 -0.009 0.000 2.416 88 I HA 0.008 4.178 4.170 -0.000 0.000 0.288 88 I C 1.704 177.829 176.117 0.012 0.000 1.051 88 I CA 0.104 61.383 61.300 -0.035 0.000 1.375 88 I CB 1.182 39.010 38.000 -0.286 0.000 1.407 88 I HN 0.264 nan 8.210 nan 0.000 0.516 89 E N 5.106 125.354 120.200 0.081 0.000 2.060 89 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 89 E C -0.382 176.134 176.600 -0.140 0.000 0.974 89 E CA 1.017 57.401 56.400 -0.027 0.000 0.808 89 E CB 0.364 30.089 29.700 0.041 0.000 0.768 89 E HN 0.520 nan 8.360 nan 0.000 0.453 90 Y N -0.908 119.452 120.300 0.101 0.000 2.621 90 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 90 Y C -0.375 175.693 175.900 0.279 0.000 1.074 90 Y CA -1.146 57.081 58.100 0.211 0.000 1.149 90 Y CB 1.974 40.635 38.460 0.334 0.000 1.302 90 Y HN -0.170 nan 8.280 nan 0.000 0.501 91 V N -0.566 119.647 119.914 0.498 0.000 2.969 91 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 91 V C -1.092 175.104 176.094 0.169 0.000 1.192 91 V CA -1.181 61.301 62.300 0.304 0.000 0.962 91 V CB 1.686 33.576 31.823 0.111 0.000 1.045 91 V HN 0.661 nan 8.190 nan 0.000 0.428 92 I N 4.077 124.628 120.570 -0.032 0.000 2.385 92 I HA 0.587 4.757 4.170 -0.000 0.000 0.294 92 I C -0.524 175.537 176.117 -0.093 0.000 0.988 92 I CA -0.510 60.682 61.300 -0.181 0.000 1.265 92 I CB 1.661 39.433 38.000 -0.380 0.000 1.388 92 I HN 0.544 nan 8.210 nan 0.000 0.480 93 I N 3.772 124.287 120.570 -0.091 0.000 2.647 93 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 93 I C 0.797 176.874 176.117 -0.067 0.000 1.078 93 I CA -0.570 60.677 61.300 -0.087 0.000 1.048 93 I CB 1.976 39.896 38.000 -0.133 0.000 1.239 93 I HN 0.832 nan 8.210 nan 0.000 0.421 94 G N 2.987 111.771 108.800 -0.027 0.000 2.168 94 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 94 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 94 G C 0.396 175.329 174.900 0.055 0.000 0.997 94 G CA 0.146 45.258 45.100 0.019 0.000 0.708 94 G HN 0.844 nan 8.290 nan 0.000 0.520 95 H N 0.200 119.237 119.070 -0.055 0.000 3.001 95 H HA 0.119 4.675 4.556 -0.000 0.000 0.334 95 H C 1.797 177.094 175.328 -0.052 0.000 1.034 95 H CA 0.581 56.589 56.048 -0.068 0.000 1.420 95 H CB -0.005 29.674 29.762 -0.139 0.000 1.405 95 H HN 0.501 nan 8.280 nan 0.000 0.593 96 F N 3.841 123.710 119.950 -0.136 0.000 2.192 96 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 96 F C 1.849 177.680 175.800 0.050 0.000 1.079 96 F CA 1.490 59.458 58.000 -0.053 0.000 1.303 96 F CB -0.333 38.564 39.000 -0.172 0.000 1.024 96 F HN 0.554 nan 8.300 nan 0.000 0.494 97 E N 0.242 120.050 120.200 -0.652 0.000 2.153 97 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 97 E C 2.244 178.818 176.600 -0.044 0.000 0.988 97 E CA 1.178 57.268 56.400 -0.517 0.000 0.811 97 E CB -0.089 29.387 29.700 -0.374 0.000 0.746 97 E HN 0.489 nan 8.360 nan 0.000 0.466 98 R N -0.210 120.335 120.500 0.076 0.000 2.140 98 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 98 R C 2.190 178.579 176.300 0.148 0.000 1.059 98 R CA 0.420 56.663 56.100 0.240 0.000 1.000 98 R CB 0.030 30.409 30.300 0.132 0.000 0.910 98 R HN 0.039 nan 8.270 nan 0.000 0.455 99 R N 0.753 121.298 120.500 0.076 0.000 2.115 99 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 99 R C 2.233 178.544 176.300 0.019 0.000 1.111 99 R CA 1.190 57.334 56.100 0.074 0.000 0.976 99 R CB -0.024 30.334 30.300 0.098 0.000 0.870 99 R HN 0.086 nan 8.270 nan 0.000 0.445 100 K N -0.104 120.240 120.400 -0.094 0.000 1.995 100 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 100 K C 1.515 177.892 176.600 -0.372 0.000 1.041 100 K CA 1.209 57.346 56.287 -0.250 0.000 0.942 100 K CB -0.006 32.219 32.500 -0.459 0.000 0.731 100 K HN 0.051 nan 8.250 nan 0.000 0.439 101 Y N -0.727 119.378 120.300 -0.326 0.000 2.420 101 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 101 Y C 1.000 176.110 175.900 -1.316 0.000 1.119 101 Y CA 0.561 58.178 58.100 -0.805 0.000 1.229 101 Y CB 0.183 38.017 38.460 -1.043 0.000 1.026 101 Y HN 0.020 nan 8.280 nan 0.000 0.554 102 F N -1.536 118.304 119.950 -0.183 0.000 2.791 102 F HA 0.282 4.809 4.527 -0.000 0.000 0.308 102 F C 0.019 175.683 175.800 -0.226 0.000 1.138 102 F CA -0.959 56.871 58.000 -0.284 0.000 1.294 102 F CB -1.170 37.772 39.000 -0.096 0.000 0.975 102 F HN 0.117 nan 8.300 nan 0.000 0.512 103 H N -0.916 118.202 119.070 0.081 0.000 2.731 103 H HA -0.220 4.336 4.556 -0.000 0.000 0.305 103 H C 0.250 175.628 175.328 0.083 0.000 1.132 103 H CA 0.313 56.401 56.048 0.067 0.000 1.148 103 H CB -1.570 28.229 29.762 0.062 0.000 1.379 103 H HN 0.483 nan 8.280 nan 0.000 0.398 104 E N 1.744 122.042 120.200 0.164 0.000 2.344 104 E HA 0.160 4.510 4.350 -0.000 0.000 0.270 104 E C 0.872 177.531 176.600 0.099 0.000 1.021 104 E CA 0.393 56.863 56.400 0.116 0.000 0.887 104 E CB 0.831 30.586 29.700 0.091 0.000 0.997 104 E HN 0.423 nan 8.360 nan 0.000 0.429 105 T N -0.408 114.192 114.554 0.077 0.000 2.948 105 T HA 0.175 4.524 4.350 -0.000 0.000 0.285 105 T C 0.730 175.465 174.700 0.058 0.000 1.019 105 T CA -0.902 61.238 62.100 0.068 0.000 1.013 105 T CB 1.229 70.131 68.868 0.056 0.000 1.117 105 T HN 0.230 nan 8.240 nan 0.000 0.533 106 D N 0.085 120.524 120.400 0.066 0.000 2.182 106 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 106 D C 1.707 178.042 176.300 0.059 0.000 0.986 106 D CA 1.137 55.185 54.000 0.081 0.000 0.847 106 D CB 0.045 40.895 40.800 0.082 0.000 0.942 106 D HN 0.628 nan 8.370 nan 0.000 0.467 107 E N 0.901 121.121 120.200 0.034 0.000 2.077 107 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 107 E C 1.503 178.092 176.600 -0.017 0.000 0.989 107 E CA 0.892 57.298 56.400 0.011 0.000 0.800 107 E CB -0.037 29.666 29.700 0.005 0.000 0.746 107 E HN 0.182 nan 8.360 nan 0.000 0.452 108 D N -0.709 119.679 120.400 -0.020 0.000 2.097 108 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 108 D C 2.016 178.278 176.300 -0.064 0.000 0.989 108 D CA 0.939 54.902 54.000 -0.061 0.000 0.827 108 D CB -0.366 40.413 40.800 -0.034 0.000 0.966 108 D HN 0.055 nan 8.370 nan 0.000 0.456 109 V N 1.053 120.951 119.914 -0.027 0.000 2.332 109 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 109 V C 2.572 178.629 176.094 -0.062 0.000 1.055 109 V CA 1.707 63.975 62.300 -0.054 0.000 1.038 109 V CB -0.417 31.395 31.823 -0.018 0.000 0.651 109 V HN 0.153 nan 8.190 nan 0.000 0.450 110 R N -0.062 120.442 120.500 0.007 0.000 2.070 110 R HA -0.179 4.161 4.340 -0.000 0.000 0.233 110 R C 2.340 178.623 176.300 -0.029 0.000 1.137 110 R CA 1.974 58.094 56.100 0.033 0.000 0.945 110 R CB -0.227 30.107 30.300 0.057 0.000 0.845 110 R HN 0.609 nan 8.270 nan 0.000 0.430 111 E N 0.160 120.321 120.200 -0.065 0.000 2.110 111 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 111 E C 2.044 178.569 176.600 -0.125 0.000 0.988 111 E CA 1.245 57.581 56.400 -0.107 0.000 0.804 111 E CB 0.086 29.686 29.700 -0.166 0.000 0.745 111 E HN 0.349 nan 8.360 nan 0.000 0.458 112 K N 0.455 120.776 120.400 -0.131 0.000 2.025 112 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 112 K C 2.219 178.756 176.600 -0.105 0.000 1.049 112 K CA 0.704 56.915 56.287 -0.128 0.000 0.933 112 K CB -0.190 32.236 32.500 -0.122 0.000 0.714 112 K HN 0.027 nan 8.250 nan 0.000 0.438 113 L N 2.001 123.158 121.223 -0.110 0.000 1.989 113 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 113 L C 2.471 179.298 176.870 -0.072 0.000 1.071 113 L CA 1.809 56.584 54.840 -0.108 0.000 0.749 113 L CB -0.813 41.167 42.059 -0.133 0.000 0.890 113 L HN 0.221 nan 8.230 nan 0.000 0.431 114 Q N -0.864 118.903 119.800 -0.055 0.000 2.112 114 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 114 Q C 2.083 178.054 176.000 -0.048 0.000 0.987 114 Q CA 2.248 58.026 55.803 -0.042 0.000 0.858 114 Q CB -0.247 28.471 28.738 -0.035 0.000 0.905 114 Q HN 0.673 nan 8.270 nan 0.000 0.420 115 A N -0.114 122.668 122.820 -0.063 0.000 1.902 115 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 115 A C 2.252 179.806 177.584 -0.050 0.000 1.181 115 A CA 1.760 53.761 52.037 -0.059 0.000 0.623 115 A CB -0.643 18.309 19.000 -0.080 0.000 0.818 115 A HN 0.442 nan 8.150 nan 0.000 0.443 116 S N 0.031 115.696 115.700 -0.057 0.000 2.348 116 S HA -0.110 4.360 4.470 -0.000 0.000 0.221 116 S C 1.861 176.432 174.600 -0.049 0.000 1.033 116 S CA 1.560 59.729 58.200 -0.051 0.000 1.010 116 S CB -0.524 62.644 63.200 -0.054 0.000 0.891 116 S HN 0.508 nan 8.310 nan 0.000 0.442 117 L N 1.551 122.743 121.223 -0.052 0.000 2.046 117 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 117 L C 2.545 179.392 176.870 -0.037 0.000 1.077 117 L CA 1.338 56.148 54.840 -0.050 0.000 0.747 117 L CB -0.546 41.481 42.059 -0.053 0.000 0.896 117 L HN 0.292 nan 8.230 nan 0.000 0.432 118 K N 0.268 120.649 120.400 -0.032 0.000 2.281 118 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 118 K C 1.159 177.747 176.600 -0.021 0.000 1.046 118 K CA 1.315 57.589 56.287 -0.023 0.000 0.938 118 K CB 0.019 32.507 32.500 -0.020 0.000 0.737 118 K HN 0.383 nan 8.250 nan 0.000 0.458 119 N N 1.138 119.822 118.700 -0.026 0.000 2.214 119 N HA 0.022 4.762 4.740 -0.000 0.000 0.214 119 N C -0.820 174.673 175.510 -0.030 0.000 1.132 119 N CA 0.039 53.075 53.050 -0.024 0.000 0.856 119 N CB 0.533 39.006 38.487 -0.023 0.000 1.020 119 N HN 0.179 nan 8.380 nan 0.000 0.509 120 N N 0.774 119.454 118.700 -0.035 0.000 2.758 120 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 120 N C -0.886 174.587 175.510 -0.062 0.000 1.076 120 N CA 0.677 53.701 53.050 -0.043 0.000 0.696 120 N CB -1.534 36.934 38.487 -0.032 0.000 0.979 120 N HN 0.375 nan 8.380 nan 0.000 0.550 121 L N 0.204 121.387 121.223 -0.067 0.000 2.325 121 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 121 L C 0.848 177.652 176.870 -0.110 0.000 1.023 121 L CA -0.742 54.047 54.840 -0.085 0.000 0.811 121 L CB 1.610 43.639 42.059 -0.050 0.000 1.249 121 L HN -0.142 nan 8.230 nan 0.000 0.431 122 K N 1.896 122.172 120.400 -0.207 0.000 2.218 122 K HA 0.662 4.982 4.320 -0.000 0.000 0.276 122 K C -0.497 176.103 176.600 0.000 0.000 1.022 122 K CA -0.420 55.744 56.287 -0.205 0.000 0.946 122 K CB 1.616 33.760 32.500 -0.593 0.000 1.000 122 K HN 0.664 nan 8.250 nan 0.000 0.468 123 A N 2.213 125.064 122.820 0.051 0.000 2.343 123 A HA 0.426 4.746 4.320 -0.000 0.000 0.316 123 A C -0.772 176.851 177.584 0.064 0.000 1.104 123 A CA -0.755 51.325 52.037 0.072 0.000 0.768 123 A CB 1.163 20.141 19.000 -0.036 0.000 1.213 123 A HN 0.429 nan 8.150 nan 0.000 0.456 124 V N 3.790 123.756 119.914 0.086 0.000 2.304 124 V HA 0.269 4.389 4.120 -0.000 0.000 0.269 124 V C -0.157 175.890 176.094 -0.079 0.000 1.036 124 V CA -0.348 61.946 62.300 -0.011 0.000 0.840 124 V CB 0.847 32.679 31.823 0.016 0.000 1.036 124 V HN 0.605 nan 8.190 nan 0.000 0.466 125 V N 4.492 124.346 119.914 -0.100 0.000 2.407 125 V HA 0.353 4.473 4.120 -0.000 0.000 0.278 125 V C 0.262 176.349 176.094 -0.011 0.000 1.037 125 V CA -0.393 61.815 62.300 -0.152 0.000 0.900 125 V CB 1.284 32.845 31.823 -0.438 0.000 0.983 125 V HN 0.914 nan 8.190 nan 0.000 0.459 126 C N 5.707 124.992 119.300 -0.024 0.000 2.365 126 C HA 0.972 5.432 4.460 -0.000 0.000 0.349 126 C C -0.223 174.856 174.990 0.148 0.000 1.191 126 C CA -0.745 58.231 59.018 -0.071 0.000 2.114 126 C CB 0.362 28.004 27.740 -0.164 0.000 2.367 126 C HN 0.913 nan 8.230 nan 0.000 0.530 127 F N -0.767 119.200 119.950 0.029 0.000 2.807 127 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 127 F C -0.272 175.579 175.800 0.084 0.000 1.162 127 F CA -0.169 57.883 58.000 0.087 0.000 0.910 127 F CB 0.919 40.025 39.000 0.177 0.000 1.314 127 F HN 1.066 nan 8.300 nan 0.000 0.454 128 G N 0.276 109.245 108.800 0.281 0.000 2.316 128 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 128 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 128 G C -2.499 172.521 174.900 0.201 0.000 1.399 128 G CA -0.551 44.672 45.100 0.205 0.000 0.833 128 G HN 1.068 nan 8.290 nan 0.000 0.565 129 E N -0.133 120.207 120.200 0.234 0.000 2.221 129 E HA 0.687 5.037 4.350 -0.000 0.000 0.268 129 E C 0.443 177.128 176.600 0.142 0.000 0.933 129 E CA -0.153 56.363 56.400 0.193 0.000 0.809 129 E CB 1.718 31.559 29.700 0.234 0.000 1.190 129 E HN 0.911 nan 8.360 nan 0.000 0.406 130 S N 2.023 117.778 115.700 0.092 0.000 2.634 130 S HA 0.075 4.545 4.470 -0.000 0.000 0.261 130 S C 1.236 175.917 174.600 0.136 0.000 1.271 130 S CA -0.540 57.695 58.200 0.058 0.000 0.985 130 S CB 0.590 63.809 63.200 0.032 0.000 0.968 130 S HN 0.563 nan 8.310 nan 0.000 0.568 131 L N 1.440 122.733 121.223 0.118 0.000 1.994 131 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 131 L C 3.029 179.940 176.870 0.068 0.000 1.071 131 L CA 2.757 57.684 54.840 0.145 0.000 0.745 131 L CB -1.912 40.210 42.059 0.105 0.000 0.892 131 L HN 1.018 nan 8.230 nan 0.000 0.431 132 E N -0.617 119.611 120.200 0.047 0.000 2.070 132 E HA -0.341 4.009 4.350 -0.000 0.000 0.197 132 E C 2.027 178.641 176.600 0.023 0.000 1.004 132 E CA 2.037 58.454 56.400 0.028 0.000 0.805 132 E CB -1.069 28.646 29.700 0.025 0.000 0.744 132 E HN 0.803 nan 8.360 nan 0.000 0.451 133 Q N -0.984 118.839 119.800 0.038 0.000 2.135 133 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 133 Q C 2.504 178.512 176.000 0.014 0.000 0.981 133 Q CA 1.738 57.563 55.803 0.036 0.000 0.856 133 Q CB -0.156 28.619 28.738 0.063 0.000 0.902 133 Q HN 0.579 nan 8.270 nan 0.000 0.425 134 R N 1.153 121.652 120.500 -0.001 0.000 2.066 134 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 134 R C 1.779 178.016 176.300 -0.106 0.000 1.131 134 R CA 1.503 57.540 56.100 -0.104 0.000 0.955 134 R CB 0.064 30.176 30.300 -0.313 0.000 0.851 134 R HN 0.246 nan 8.270 nan 0.000 0.432 135 E N 0.242 120.399 120.200 -0.071 0.000 2.153 135 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 135 E C 1.823 178.401 176.600 -0.037 0.000 0.988 135 E CA 1.148 57.516 56.400 -0.054 0.000 0.811 135 E CB 0.033 29.716 29.700 -0.028 0.000 0.746 135 E HN 0.541 nan 8.360 nan 0.000 0.466 136 Q N 0.319 120.105 119.800 -0.024 0.000 2.444 136 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 136 Q C -0.302 175.686 176.000 -0.019 0.000 0.948 136 Q CA -0.105 55.689 55.803 -0.015 0.000 0.946 136 Q CB 0.223 28.958 28.738 -0.004 0.000 1.027 136 Q HN 0.211 nan 8.270 nan 0.000 0.513 137 N N 0.822 119.503 118.700 -0.032 0.000 2.758 137 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 137 N C -0.482 175.017 175.510 -0.018 0.000 1.076 137 N CA 0.899 53.929 53.050 -0.033 0.000 0.696 137 N CB -0.898 37.571 38.487 -0.030 0.000 0.979 137 N HN 0.393 nan 8.380 nan 0.000 0.550 138 K N -0.679 119.716 120.400 -0.008 0.000 2.414 138 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 138 K C 1.354 177.966 176.600 0.021 0.000 1.026 138 K CA -0.022 56.269 56.287 0.006 0.000 1.108 138 K CB 0.520 33.027 32.500 0.012 0.000 0.855 138 K HN 0.104 nan 8.250 nan 0.000 0.517 139 T N 2.211 116.776 114.554 0.019 0.000 2.544 139 T HA -0.213 4.137 4.350 -0.000 0.000 0.264 139 T C 1.769 176.498 174.700 0.049 0.000 1.096 139 T CA 1.539 63.671 62.100 0.052 0.000 1.181 139 T CB -0.190 68.697 68.868 0.031 0.000 0.864 139 T HN 0.194 nan 8.240 nan 0.000 0.415 140 I N 0.737 121.316 120.570 0.015 0.000 2.194 140 I HA -0.212 3.958 4.170 -0.000 0.000 0.246 140 I C 2.773 178.890 176.117 0.001 0.000 1.093 140 I CA 1.539 62.840 61.300 0.002 0.000 1.355 140 I CB -0.447 37.545 38.000 -0.012 0.000 1.046 140 I HN 0.434 nan 8.210 nan 0.000 0.413 141 E N 0.997 121.199 120.200 0.004 0.000 2.023 141 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 141 E C 2.336 178.940 176.600 0.007 0.000 1.003 141 E CA 1.923 58.322 56.400 -0.001 0.000 0.809 141 E CB 0.068 29.768 29.700 0.001 0.000 0.755 141 E HN 0.248 nan 8.360 nan 0.000 0.449 142 V N 1.557 121.490 119.914 0.032 0.000 2.255 142 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 142 V C 2.485 178.615 176.094 0.060 0.000 1.051 142 V CA 1.964 64.297 62.300 0.054 0.000 1.018 142 V CB -0.462 31.414 31.823 0.088 0.000 0.641 142 V HN 0.373 nan 8.190 nan 0.000 0.445 143 I N -0.175 120.444 120.570 0.083 0.000 2.361 143 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 143 I C 2.455 178.524 176.117 -0.081 0.000 1.133 143 I CA 1.666 63.014 61.300 0.079 0.000 1.413 143 I CB -0.582 37.504 38.000 0.144 0.000 1.073 143 I HN 0.358 nan 8.210 nan 0.000 0.424 144 T N 0.364 114.878 114.554 -0.068 0.000 2.777 144 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 144 T C 1.946 176.565 174.700 -0.135 0.000 1.040 144 T CA 1.285 63.317 62.100 -0.113 0.000 1.141 144 T CB -0.137 68.687 68.868 -0.074 0.000 0.868 144 T HN 0.312 nan 8.240 nan 0.000 0.444 145 K N 0.808 121.159 120.400 -0.082 0.000 2.097 145 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 145 K C 2.355 178.900 176.600 -0.092 0.000 1.049 145 K CA 1.176 57.420 56.287 -0.071 0.000 0.933 145 K CB -0.017 32.468 32.500 -0.025 0.000 0.717 145 K HN 0.391 nan 8.250 nan 0.000 0.442 146 Q N -0.020 119.728 119.800 -0.086 0.000 2.046 146 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 146 Q C 2.155 178.001 176.000 -0.257 0.000 0.975 146 Q CA 1.522 57.288 55.803 -0.062 0.000 0.836 146 Q CB 0.078 28.845 28.738 0.049 0.000 0.896 146 Q HN 0.137 nan 8.270 nan 0.000 0.428 147 V N 1.529 121.117 119.914 -0.543 0.000 2.427 147 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 147 V C 1.794 177.320 176.094 -0.946 0.000 1.051 147 V CA 1.690 63.414 62.300 -0.960 0.000 1.048 147 V CB -0.371 30.993 31.823 -0.764 0.000 0.666 147 V HN 0.287 nan 8.190 nan 0.000 0.456 148 K N 0.354 120.453 120.400 -0.501 0.000 2.504 148 K HA 0.100 4.420 4.320 -0.000 0.000 0.195 148 K C 1.989 178.417 176.600 -0.287 0.000 1.036 148 K CA 0.845 56.919 56.287 -0.354 0.000 0.984 148 K CB -0.166 32.209 32.500 -0.208 0.000 0.788 148 K HN 0.479 nan 8.250 nan 0.000 0.488 149 A N 0.806 123.457 122.820 -0.282 0.000 2.067 149 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 149 A C 1.560 179.142 177.584 -0.003 0.000 1.156 149 A CA 0.900 52.887 52.037 -0.083 0.000 0.683 149 A CB -0.284 18.739 19.000 0.038 0.000 0.808 149 A HN 0.480 nan 8.150 nan 0.000 0.455 150 F N -5.036 114.872 119.950 -0.071 0.000 2.835 150 F HA 0.275 4.802 4.527 -0.000 0.000 0.341 150 F C 1.265 177.026 175.800 -0.064 0.000 0.940 150 F CA 0.250 58.212 58.000 -0.063 0.000 1.125 150 F CB -0.134 38.829 39.000 -0.061 0.000 0.974 150 F HN -0.118 nan 8.300 nan 0.000 0.601 151 V N 3.382 122.916 119.914 -0.633 0.000 2.428 151 V HA -0.326 3.794 4.120 -0.000 0.000 0.255 151 V C 1.950 178.013 176.094 -0.051 0.000 1.080 151 V CA 2.960 65.083 62.300 -0.296 0.000 1.083 151 V CB -0.688 30.904 31.823 -0.386 0.000 0.665 151 V HN 0.668 nan 8.190 nan 0.000 0.461 152 D N -1.197 119.172 120.400 -0.051 0.000 2.363 152 D HA -0.099 4.541 4.640 -0.000 0.000 0.226 152 D C 1.681 177.995 176.300 0.024 0.000 1.020 152 D CA 0.577 54.580 54.000 0.006 0.000 0.892 152 D CB -0.105 40.688 40.800 -0.011 0.000 0.900 152 D HN 0.532 nan 8.370 nan 0.000 0.531 153 L N 0.053 121.292 121.223 0.027 0.000 2.463 153 L HA 0.217 4.557 4.340 -0.000 0.000 0.219 153 L C 1.112 177.962 176.870 -0.035 0.000 1.088 153 L CA -0.107 54.742 54.840 0.015 0.000 0.849 153 L CB 0.156 42.236 42.059 0.034 0.000 1.012 153 L HN -0.124 nan 8.230 nan 0.000 0.468 154 I N 2.342 122.853 120.570 -0.098 0.000 2.671 154 I HA -0.118 4.052 4.170 -0.000 0.000 0.285 154 I C 0.982 176.937 176.117 -0.271 0.000 1.148 154 I CA 0.177 61.274 61.300 -0.339 0.000 1.386 154 I CB 0.284 37.807 38.000 -0.796 0.000 1.406 154 I HN 0.279 nan 8.210 nan 0.000 0.540 155 D N 4.693 125.001 120.400 -0.153 0.000 2.338 155 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 155 D C 0.461 176.801 176.300 0.066 0.000 0.997 155 D CA 0.298 54.305 54.000 0.011 0.000 0.880 155 D CB 0.237 41.044 40.800 0.011 0.000 0.980 155 D HN 0.445 nan 8.370 nan 0.000 0.509 156 N N 0.062 118.726 118.700 -0.060 0.000 2.448 156 N HA 0.096 4.836 4.740 -0.000 0.000 0.279 156 N C -1.115 174.357 175.510 -0.063 0.000 1.025 156 N CA -0.571 52.506 53.050 0.045 0.000 0.898 156 N CB 1.013 39.511 38.487 0.019 0.000 1.303 156 N HN -0.193 nan 8.380 nan 0.000 0.495 157 F N 1.331 121.300 119.950 0.032 0.000 2.695 157 F HA 0.229 4.756 4.527 -0.000 0.000 0.301 157 F C 1.173 176.999 175.800 0.045 0.000 1.182 157 F CA -0.177 57.847 58.000 0.039 0.000 1.412 157 F CB 0.317 39.338 39.000 0.035 0.000 1.056 157 F HN 0.409 nan 8.300 nan 0.000 0.522 158 D N -1.121 119.360 120.400 0.134 0.000 2.422 158 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 158 D C 1.405 177.757 176.300 0.086 0.000 1.047 158 D CA 0.589 54.660 54.000 0.119 0.000 0.885 158 D CB -0.091 40.775 40.800 0.109 0.000 1.035 158 D HN 0.285 nan 8.370 nan 0.000 0.502 159 N N -0.204 118.511 118.700 0.025 0.000 2.412 159 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 159 N C -0.329 175.163 175.510 -0.031 0.000 1.101 159 N CA 0.103 53.145 53.050 -0.013 0.000 0.881 159 N CB 1.426 39.884 38.487 -0.049 0.000 0.969 159 N HN -0.120 nan 8.380 nan 0.000 0.459 160 V N 1.855 121.736 119.914 -0.055 0.000 2.487 160 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 160 V C -0.771 175.297 176.094 -0.044 0.000 1.028 160 V CA -0.724 61.535 62.300 -0.067 0.000 0.860 160 V CB 1.810 33.551 31.823 -0.136 0.000 0.991 160 V HN -0.029 nan 8.190 nan 0.000 0.427 161 I N 5.492 126.017 120.570 -0.075 0.000 2.433 161 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 161 I C -0.233 175.858 176.117 -0.043 0.000 1.001 161 I CA -0.147 61.067 61.300 -0.143 0.000 1.119 161 I CB 1.747 39.444 38.000 -0.506 0.000 1.289 161 I HN 0.361 nan 8.210 nan 0.000 0.438 162 L N 5.927 127.186 121.223 0.060 0.000 2.343 162 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 162 L C -0.699 176.197 176.870 0.044 0.000 1.056 162 L CA -0.988 53.971 54.840 0.199 0.000 0.804 162 L CB 1.506 43.818 42.059 0.422 0.000 1.203 162 L HN 0.228 nan 8.230 nan 0.000 0.440 163 V N 1.892 121.748 119.914 -0.097 0.000 2.525 163 V HA 0.222 4.342 4.120 -0.000 0.000 0.299 163 V C -1.089 174.636 176.094 -0.615 0.000 1.034 163 V CA -0.669 61.489 62.300 -0.237 0.000 0.863 163 V CB 1.769 33.482 31.823 -0.183 0.000 0.999 163 V HN 0.474 nan 8.190 nan 0.000 0.423 164 Y N 4.028 123.968 120.300 -0.601 0.000 2.383 164 Y HA 0.480 5.030 4.550 0.000 0.000 0.344 164 Y C 0.298 175.934 175.900 -0.441 0.000 0.986 164 Y CA -0.797 56.900 58.100 -0.673 0.000 1.175 164 Y CB 0.979 39.197 38.460 -0.403 0.000 1.152 164 Y HN 0.695 nan 8.280 nan 0.000 0.511 165 E N 9.108 128.748 120.200 -0.934 0.000 2.063 165 E HA 0.216 4.566 4.350 -0.000 0.000 0.265 165 E C -2.568 173.373 176.600 -1.098 0.000 0.919 165 E CA -2.231 53.630 56.400 -0.897 0.000 0.756 165 E CB 0.905 30.265 29.700 -0.566 0.000 1.120 165 E HN 0.467 nan 8.360 nan 0.000 0.414 166 P HA 0.049 nan 4.420 nan 0.000 0.260 166 P C 0.665 177.362 177.300 -1.004 0.000 1.651 166 P CA 0.015 62.465 63.100 -1.083 0.000 1.139 166 P CB 0.247 31.369 31.700 -0.965 0.000 1.756 167 L N 2.435 123.227 121.223 -0.718 0.000 2.079 167 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 167 L C 2.372 178.954 176.870 -0.480 0.000 1.081 167 L CA 1.572 56.004 54.840 -0.681 0.000 0.752 167 L CB -1.364 40.378 42.059 -0.528 0.000 0.896 167 L HN 0.218 nan 8.230 nan 0.000 0.433 168 F N 0.287 120.132 119.950 -0.175 0.000 2.481 168 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 168 F C 1.923 177.678 175.800 -0.074 0.000 1.095 168 F CA 0.767 58.713 58.000 -0.091 0.000 1.465 168 F CB -0.833 38.149 39.000 -0.030 0.000 1.098 168 F HN -0.027 nan 8.300 nan 0.000 0.585 169 A N 0.316 122.755 122.820 -0.635 0.000 2.259 169 A HA 0.394 4.714 4.320 -0.000 0.000 0.213 169 A C 0.877 178.311 177.584 -0.251 0.000 1.209 169 A CA -0.334 51.490 52.037 -0.355 0.000 0.910 169 A CB -0.294 18.415 19.000 -0.485 0.000 0.946 169 A HN 0.304 nan 8.150 nan 0.000 0.497 170 I N 1.388 121.757 120.570 -0.335 0.000 2.329 170 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 170 I C 1.248 177.293 176.117 -0.120 0.000 1.109 170 I CA 0.557 61.717 61.300 -0.234 0.000 1.297 170 I CB 0.088 37.872 38.000 -0.360 0.000 1.433 170 I HN 0.390 nan 8.210 nan 0.000 0.509 171 G N 4.301 113.073 108.800 -0.047 0.000 2.256 171 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.272 171 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.272 171 G C 0.460 175.360 174.900 -0.000 0.000 1.076 171 G CA 0.504 45.603 45.100 -0.001 0.000 0.882 171 G HN 0.762 nan 8.290 nan 0.000 0.497 172 T N -4.163 110.389 114.554 -0.004 0.000 3.087 172 T HA 0.508 4.858 4.350 -0.000 0.000 0.283 172 T C 2.118 176.836 174.700 0.030 0.000 0.956 172 T CA 1.410 63.520 62.100 0.018 0.000 0.894 172 T CB 0.779 69.664 68.868 0.029 0.000 1.160 172 T HN 2.092 nan 8.240 nan 0.000 0.532 173 G N 1.911 110.725 108.800 0.024 0.000 2.225 173 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 173 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 173 G C 0.042 174.967 174.900 0.041 0.000 0.988 173 G CA 0.301 45.419 45.100 0.030 0.000 0.625 173 G HN 0.677 nan 8.290 nan 0.000 0.527 174 K N 0.317 120.751 120.400 0.057 0.000 2.090 174 K HA 0.661 4.981 4.320 -0.000 0.000 0.249 174 K C -0.402 176.246 176.600 0.079 0.000 0.995 174 K CA -0.139 56.203 56.287 0.091 0.000 0.914 174 K CB 1.205 33.804 32.500 0.165 0.000 1.057 174 K HN 0.094 nan 8.250 nan 0.000 0.462 175 T N 0.499 115.118 114.554 0.109 0.000 2.893 175 T HA 0.435 4.785 4.350 -0.000 0.000 0.293 175 T C -1.092 173.704 174.700 0.161 0.000 1.027 175 T CA -0.751 61.406 62.100 0.094 0.000 0.988 175 T CB 1.728 70.636 68.868 0.067 0.000 1.043 175 T HN 0.635 nan 8.240 nan 0.000 0.461 176 A N 2.515 125.428 122.820 0.156 0.000 2.301 176 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 176 A C 0.714 178.369 177.584 0.118 0.000 1.185 176 A CA -0.630 51.546 52.037 0.231 0.000 0.830 176 A CB 0.086 19.256 19.000 0.282 0.000 1.112 176 A HN 0.860 nan 8.150 nan 0.000 0.508 177 T N 0.761 115.375 114.554 0.101 0.000 2.922 177 T HA 0.493 4.843 4.350 -0.000 0.000 0.285 177 T C -1.946 172.733 174.700 -0.035 0.000 1.005 177 T CA -1.696 60.419 62.100 0.024 0.000 1.061 177 T CB 1.207 70.095 68.868 0.033 0.000 1.007 177 T HN 0.266 nan 8.240 nan 0.000 0.502 178 P HA -0.128 nan 4.420 nan 0.000 0.216 178 P C 1.223 178.475 177.300 -0.081 0.000 1.154 178 P CA 1.149 64.169 63.100 -0.133 0.000 0.865 178 P CB 0.094 31.736 31.700 -0.097 0.000 0.789 179 E N -0.369 119.810 120.200 -0.034 0.000 2.038 179 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 179 E C 2.172 178.781 176.600 0.014 0.000 1.000 179 E CA 1.366 57.760 56.400 -0.010 0.000 0.803 179 E CB -0.976 28.724 29.700 0.001 0.000 0.750 179 E HN 0.398 nan 8.360 nan 0.000 0.448 180 Q N -0.160 119.667 119.800 0.045 0.000 2.096 180 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 180 Q C 2.210 178.299 176.000 0.147 0.000 0.982 180 Q CA 1.468 57.331 55.803 0.100 0.000 0.850 180 Q CB -0.251 28.583 28.738 0.161 0.000 0.901 180 Q HN 0.316 nan 8.270 nan 0.000 0.422 181 A N 0.799 123.699 122.820 0.133 0.000 1.898 181 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 181 A C 2.069 179.728 177.584 0.126 0.000 1.181 181 A CA 1.604 53.769 52.037 0.213 0.000 0.620 181 A CB -0.522 18.453 19.000 -0.042 0.000 0.819 181 A HN 0.265 nan 8.150 nan 0.000 0.442 182 Q N 0.268 120.061 119.800 -0.012 0.000 2.061 182 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 182 Q C 1.829 177.862 176.000 0.056 0.000 0.984 182 Q CA 1.936 57.729 55.803 -0.017 0.000 0.846 182 Q CB -0.630 28.088 28.738 -0.034 0.000 0.902 182 Q HN 0.644 nan 8.270 nan 0.000 0.421 183 L N -0.852 120.400 121.223 0.047 0.000 1.989 183 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 183 L C 2.359 179.247 176.870 0.030 0.000 1.071 183 L CA 1.425 56.286 54.840 0.035 0.000 0.749 183 L CB -0.672 41.401 42.059 0.024 0.000 0.890 183 L HN 0.147 nan 8.230 nan 0.000 0.431 184 V N -0.763 119.159 119.914 0.013 0.000 2.287 184 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 184 V C 2.365 178.418 176.094 -0.070 0.000 1.053 184 V CA 2.026 64.254 62.300 -0.121 0.000 1.027 184 V CB -0.861 30.695 31.823 -0.445 0.000 0.646 184 V HN 0.433 nan 8.190 nan 0.000 0.447 185 H N 0.251 119.269 119.070 -0.086 0.000 2.289 185 H HA -0.198 4.358 4.556 -0.000 0.000 0.296 185 H C 2.305 177.644 175.328 0.018 0.000 1.091 185 H CA 2.251 58.303 56.048 0.006 0.000 1.274 185 H CB -0.288 29.510 29.762 0.060 0.000 1.364 185 H HN 0.353 nan 8.280 nan 0.000 0.490 186 K N 0.374 120.857 120.400 0.139 0.000 2.044 186 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 186 K C 1.935 178.558 176.600 0.038 0.000 1.049 186 K CA 1.744 58.075 56.287 0.074 0.000 0.927 186 K CB 0.125 32.654 32.500 0.049 0.000 0.713 186 K HN 0.212 nan 8.250 nan 0.000 0.443 187 E N 0.688 120.898 120.200 0.016 0.000 2.077 187 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 187 E C 2.071 178.665 176.600 -0.011 0.000 0.989 187 E CA 1.073 57.469 56.400 -0.006 0.000 0.800 187 E CB -0.169 29.518 29.700 -0.022 0.000 0.746 187 E HN 0.445 nan 8.360 nan 0.000 0.452 188 I N 0.537 121.104 120.570 -0.004 0.000 2.226 188 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 188 I C 2.745 178.875 176.117 0.020 0.000 1.100 188 I CA 1.103 62.410 61.300 0.010 0.000 1.374 188 I CB -0.224 37.820 38.000 0.073 0.000 1.057 188 I HN 0.015 nan 8.210 nan 0.000 0.413 189 R N 1.274 121.799 120.500 0.043 0.000 2.092 189 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 189 R C 2.309 178.618 176.300 0.015 0.000 1.119 189 R CA 1.380 57.508 56.100 0.047 0.000 0.970 189 R CB -0.062 30.277 30.300 0.065 0.000 0.864 189 R HN 0.190 nan 8.270 nan 0.000 0.440 190 K N 0.432 120.834 120.400 0.004 0.000 2.097 190 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 190 K C 1.957 178.541 176.600 -0.027 0.000 1.049 190 K CA 1.460 57.740 56.287 -0.012 0.000 0.933 190 K CB -0.042 32.451 32.500 -0.012 0.000 0.717 190 K HN 0.196 nan 8.250 nan 0.000 0.442 191 I N 0.492 121.040 120.570 -0.037 0.000 2.226 191 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 191 I C 2.103 178.187 176.117 -0.055 0.000 1.100 191 I CA 0.970 62.234 61.300 -0.061 0.000 1.374 191 I CB -0.203 37.738 38.000 -0.099 0.000 1.057 191 I HN -0.003 nan 8.210 nan 0.000 0.413 192 V N 1.013 120.909 119.914 -0.031 0.000 2.343 192 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 192 V C 2.525 178.600 176.094 -0.030 0.000 1.051 192 V CA 2.008 64.309 62.300 0.002 0.000 1.036 192 V CB -0.754 31.108 31.823 0.065 0.000 0.654 192 V HN 0.424 nan 8.190 nan 0.000 0.451 193 K N 0.175 120.551 120.400 -0.041 0.000 1.985 193 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 193 K C 1.800 178.366 176.600 -0.056 0.000 1.047 193 K CA 2.012 58.263 56.287 -0.060 0.000 0.932 193 K CB -0.326 32.147 32.500 -0.045 0.000 0.716 193 K HN 0.429 nan 8.250 nan 0.000 0.439 194 D N -0.224 120.149 120.400 -0.045 0.000 2.384 194 D HA -0.095 4.545 4.640 -0.000 0.000 0.222 194 D C 1.286 177.561 176.300 -0.042 0.000 0.976 194 D CA 1.514 55.489 54.000 -0.042 0.000 0.915 194 D CB 0.284 41.061 40.800 -0.039 0.000 0.896 194 D HN 0.534 nan 8.370 nan 0.000 0.523 195 T N -4.341 110.188 114.554 -0.042 0.000 2.975 195 T HA 0.120 4.470 4.350 -0.000 0.000 0.261 195 T C 1.645 176.336 174.700 -0.015 0.000 0.984 195 T CA -0.188 61.892 62.100 -0.033 0.000 0.911 195 T CB 0.012 68.852 68.868 -0.046 0.000 1.127 195 T HN 0.085 nan 8.240 nan 0.000 0.514 196 C N 0.861 120.141 119.300 -0.033 0.000 3.919 196 C HA 0.760 5.220 4.460 -0.000 0.000 0.422 196 C C 1.307 176.205 174.990 -0.153 0.000 1.533 196 C CA -0.060 58.925 59.018 -0.056 0.000 2.014 196 C CB 0.066 27.796 27.740 -0.017 0.000 2.967 196 C HN 1.047 nan 8.230 nan 0.000 0.692 197 G N 1.032 109.751 108.800 -0.136 0.000 2.539 197 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.686 197 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.686 197 G C -0.004 174.804 174.900 -0.154 0.000 1.258 197 G CA 0.178 45.197 45.100 -0.136 0.000 0.846 197 G HN 0.225 nan 8.290 nan 0.000 0.647 198 E N 0.047 120.181 120.200 -0.110 0.000 2.072 198 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 198 E C 2.368 178.901 176.600 -0.112 0.000 0.985 198 E CA 1.485 57.829 56.400 -0.093 0.000 0.801 198 E CB -0.073 29.590 29.700 -0.062 0.000 0.750 198 E HN 0.377 nan 8.360 nan 0.000 0.452 199 K N 0.397 120.722 120.400 -0.125 0.000 2.032 199 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 199 K C 2.208 178.696 176.600 -0.186 0.000 1.048 199 K CA 1.472 57.686 56.287 -0.123 0.000 0.927 199 K CB -0.453 31.982 32.500 -0.108 0.000 0.712 199 K HN 0.164 nan 8.250 nan 0.000 0.441 200 Q N 0.469 120.057 119.800 -0.353 0.000 2.020 200 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 200 Q C 2.162 177.936 176.000 -0.377 0.000 0.982 200 Q CA 1.929 57.319 55.803 -0.688 0.000 0.838 200 Q CB -0.771 27.081 28.738 -1.476 0.000 0.899 200 Q HN 0.390 nan 8.270 nan 0.000 0.423 201 A N 1.036 123.702 122.820 -0.255 0.000 1.986 201 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 201 A C 1.718 179.291 177.584 -0.019 0.000 1.171 201 A CA 1.875 53.862 52.037 -0.082 0.000 0.640 201 A CB -0.552 18.409 19.000 -0.065 0.000 0.811 201 A HN 0.354 nan 8.150 nan 0.000 0.451 202 N N -1.294 117.382 118.700 -0.039 0.000 2.422 202 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 202 N C 1.700 177.221 175.510 0.018 0.000 1.080 202 N CA 0.773 53.821 53.050 -0.004 0.000 0.893 202 N CB 0.053 38.530 38.487 -0.017 0.000 0.973 202 N HN 0.770 nan 8.380 nan 0.000 0.456 203 Q N 0.403 120.214 119.800 0.018 0.000 2.259 203 Q HA 0.167 4.507 4.340 -0.000 0.000 0.201 203 Q C 0.681 176.761 176.000 0.133 0.000 0.938 203 Q CA 0.025 55.867 55.803 0.065 0.000 0.872 203 Q CB 0.617 29.392 28.738 0.060 0.000 0.971 203 Q HN 0.235 nan 8.270 nan 0.000 0.494 204 I N 2.205 122.885 120.570 0.183 0.000 2.529 204 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 204 I C -0.531 175.678 176.117 0.153 0.000 1.082 204 I CA -0.327 61.106 61.300 0.222 0.000 1.406 204 I CB 0.522 38.726 38.000 0.341 0.000 1.405 204 I HN 0.070 nan 8.210 nan 0.000 0.548 205 R N 7.266 127.838 120.500 0.120 0.000 2.357 205 R HA 0.548 4.888 4.340 -0.000 0.000 0.296 205 R C -0.936 175.427 176.300 0.105 0.000 1.052 205 R CA -0.072 56.093 56.100 0.109 0.000 0.988 205 R CB 0.719 31.065 30.300 0.076 0.000 1.025 205 R HN 0.514 nan 8.270 nan 0.000 0.469 206 I N 4.927 125.591 120.570 0.157 0.000 2.411 206 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 206 I C -0.571 175.701 176.117 0.259 0.000 1.012 206 I CA -0.559 60.842 61.300 0.169 0.000 1.119 206 I CB 0.955 39.062 38.000 0.178 0.000 1.261 206 I HN 0.264 nan 8.210 nan 0.000 0.448 207 L N 5.135 126.470 121.223 0.188 0.000 2.360 207 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 207 L C -0.607 176.520 176.870 0.429 0.000 1.057 207 L CA -0.965 54.035 54.840 0.267 0.000 0.803 207 L CB 0.906 43.066 42.059 0.169 0.000 1.207 207 L HN 0.428 nan 8.230 nan 0.000 0.445 208 Y N 0.450 120.970 120.300 0.366 0.000 2.383 208 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 208 Y C 0.866 176.888 175.900 0.203 0.000 0.986 208 Y CA -0.838 57.480 58.100 0.364 0.000 1.175 208 Y CB 1.520 40.179 38.460 0.332 0.000 1.152 208 Y HN 0.614 nan 8.280 nan 0.000 0.511 209 G N 4.066 112.595 108.800 -0.450 0.000 3.189 209 G HA2 0.230 4.190 3.960 -0.000 0.000 0.225 209 G HA3 0.230 4.190 3.960 -0.000 0.000 0.225 209 G C 0.653 175.138 174.900 -0.692 0.000 1.159 209 G CA 0.178 45.007 45.100 -0.451 0.000 0.763 209 G HN 0.973 nan 8.290 nan 0.000 0.549 210 G N 0.121 108.068 108.800 -1.422 0.000 2.570 210 G HA2 0.330 4.290 3.960 -0.000 0.000 0.276 210 G HA3 0.330 4.290 3.960 -0.000 0.000 0.276 210 G C 0.226 174.879 174.900 -0.411 0.000 1.346 210 G CA -0.042 44.447 45.100 -1.018 0.000 1.034 210 G HN 0.215 nan 8.290 nan 0.000 0.512 211 S N -1.171 114.439 115.700 -0.149 0.000 2.465 211 S HA 0.355 4.825 4.470 -0.000 0.000 0.280 211 S C -0.080 174.551 174.600 0.050 0.000 1.232 211 S CA -0.576 57.605 58.200 -0.032 0.000 1.066 211 S CB -0.195 62.995 63.200 -0.016 0.000 0.929 211 S HN 0.419 nan 8.310 nan 0.000 0.494 212 V N 6.276 126.187 119.914 -0.004 0.000 2.555 212 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 212 V C -0.217 175.824 176.094 -0.087 0.000 1.038 212 V CA -0.899 61.355 62.300 -0.077 0.000 0.887 212 V CB 1.773 33.435 31.823 -0.268 0.000 0.991 212 V HN 1.021 nan 8.190 nan 0.000 0.434 213 N N 0.401 119.040 118.700 -0.103 0.000 2.853 213 N HA 0.306 5.046 4.740 -0.000 0.000 0.258 213 N C 0.719 176.182 175.510 -0.078 0.000 1.444 213 N CA -0.166 52.849 53.050 -0.057 0.000 0.837 213 N CB 1.015 39.492 38.487 -0.018 0.000 1.489 213 N HN 0.483 nan 8.380 nan 0.000 0.529 214 T N -3.410 111.121 114.554 -0.037 0.000 2.822 214 T HA -0.214 4.136 4.350 -0.000 0.000 0.270 214 T C 1.130 175.808 174.700 -0.038 0.000 1.064 214 T CA 1.753 63.830 62.100 -0.038 0.000 1.131 214 T CB -0.358 68.505 68.868 -0.009 0.000 0.858 214 T HN 0.672 nan 8.240 nan 0.000 0.483 215 E N 2.029 122.211 120.200 -0.030 0.000 2.076 215 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 215 E C 2.030 178.613 176.600 -0.030 0.000 0.979 215 E CA 1.178 57.564 56.400 -0.023 0.000 0.807 215 E CB -0.009 29.683 29.700 -0.012 0.000 0.761 215 E HN 0.798 nan 8.360 nan 0.000 0.454 216 N N 0.008 118.683 118.700 -0.043 0.000 2.392 216 N HA -0.098 4.642 4.740 -0.000 0.000 0.177 216 N C 1.977 177.454 175.510 -0.056 0.000 1.066 216 N CA 0.884 53.907 53.050 -0.044 0.000 0.895 216 N CB -0.814 37.651 38.487 -0.036 0.000 0.988 216 N HN 0.347 nan 8.380 nan 0.000 0.457 217 C N -0.944 118.291 119.300 -0.108 0.000 2.391 217 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 217 C C 2.558 177.603 174.990 0.091 0.000 1.217 217 C CA 0.881 59.831 59.018 -0.113 0.000 1.766 217 C CB -1.548 26.047 27.740 -0.242 0.000 2.046 217 C HN 0.415 nan 8.230 nan 0.000 0.475 218 S N 2.136 117.854 115.700 0.031 0.000 2.353 218 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 218 S C 2.261 176.872 174.600 0.018 0.000 1.035 218 S CA 2.170 60.387 58.200 0.029 0.000 1.025 218 S CB -0.594 62.610 63.200 0.007 0.000 0.902 218 S HN 0.965 nan 8.310 nan 0.000 0.440 219 S N 1.676 117.377 115.700 0.002 0.000 2.399 219 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 219 S C 1.799 176.381 174.600 -0.030 0.000 1.022 219 S CA 0.762 58.953 58.200 -0.016 0.000 0.983 219 S CB -0.601 62.584 63.200 -0.025 0.000 0.803 219 S HN 0.367 nan 8.310 nan 0.000 0.480 220 L N 0.136 121.355 121.223 -0.008 0.000 2.023 220 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 220 L C 2.581 179.430 176.870 -0.036 0.000 1.073 220 L CA 1.011 55.831 54.840 -0.033 0.000 0.745 220 L CB -0.498 41.597 42.059 0.060 0.000 0.900 220 L HN 0.269 nan 8.230 nan 0.000 0.435 221 I N -0.300 120.283 120.570 0.022 0.000 2.335 221 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 221 I C 2.586 178.619 176.117 -0.140 0.000 1.129 221 I CA 1.393 62.564 61.300 -0.215 0.000 1.402 221 I CB -0.335 37.485 38.000 -0.299 0.000 1.069 221 I HN 0.285 nan 8.210 nan 0.000 0.424 222 Q N 0.432 120.198 119.800 -0.056 0.000 2.112 222 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 222 Q C 0.787 176.779 176.000 -0.014 0.000 0.987 222 Q CA 0.911 56.704 55.803 -0.016 0.000 0.858 222 Q CB -0.677 28.054 28.738 -0.011 0.000 0.905 222 Q HN 0.560 nan 8.270 nan 0.000 0.420 223 Q N 1.387 121.157 119.800 -0.049 0.000 2.310 223 Q HA -0.112 4.228 4.340 -0.000 0.000 0.315 223 Q C 1.318 177.306 176.000 -0.020 0.000 1.081 223 Q CA 0.338 56.108 55.803 -0.054 0.000 0.981 223 Q CB 0.339 29.006 28.738 -0.118 0.000 1.184 223 Q HN 0.250 nan 8.270 nan 0.000 0.389 224 E N 2.072 122.273 120.200 0.001 0.000 2.048 224 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 224 E C 0.435 177.067 176.600 0.053 0.000 1.021 224 E CA 1.486 57.905 56.400 0.031 0.000 0.825 224 E CB 0.131 29.846 29.700 0.026 0.000 0.756 224 E HN 0.586 nan 8.360 nan 0.000 0.454 225 D N 0.013 120.441 120.400 0.047 0.000 2.319 225 D HA 0.097 4.737 4.640 -0.000 0.000 0.230 225 D C 0.189 176.574 176.300 0.143 0.000 1.094 225 D CA 0.119 54.187 54.000 0.112 0.000 0.856 225 D CB 0.339 41.232 40.800 0.154 0.000 0.915 225 D HN 0.149 nan 8.370 nan 0.000 0.517 226 I N 1.798 122.354 120.570 -0.023 0.000 2.330 226 I HA 0.068 4.238 4.170 -0.000 0.000 0.286 226 I C 0.382 176.493 176.117 -0.010 0.000 1.025 226 I CA -0.353 60.879 61.300 -0.115 0.000 1.197 226 I CB 1.284 39.085 38.000 -0.332 0.000 1.358 226 I HN -0.297 nan 8.210 nan 0.000 0.467 227 D N 5.757 126.221 120.400 0.106 0.000 2.336 227 D HA 0.288 4.928 4.640 -0.000 0.000 0.228 227 D C 0.850 177.137 176.300 -0.022 0.000 1.120 227 D CA 0.310 54.426 54.000 0.194 0.000 0.839 227 D CB 0.983 41.938 40.800 0.259 0.000 0.932 227 D HN 0.800 nan 8.370 nan 0.000 0.509 228 G N 0.564 109.135 108.800 -0.383 0.000 2.325 228 G HA2 0.225 4.185 3.960 -0.000 0.000 0.285 228 G HA3 0.225 4.185 3.960 -0.000 0.000 0.285 228 G C -1.648 172.884 174.900 -0.614 0.000 1.303 228 G CA -1.037 43.596 45.100 -0.778 0.000 0.970 228 G HN 0.064 nan 8.290 nan 0.000 0.490 229 F N -1.858 118.195 119.950 0.171 0.000 2.686 229 F HA 0.783 5.310 4.527 0.000 0.000 0.311 229 F C -0.741 175.178 175.800 0.199 0.000 1.128 229 F CA -1.555 56.560 58.000 0.191 0.000 0.946 229 F CB 1.613 40.725 39.000 0.187 0.000 1.336 229 F HN 0.597 nan 8.300 nan 0.000 0.457 230 L N 2.867 124.307 121.223 0.362 0.000 2.297 230 L HA 0.674 5.014 4.340 -0.000 0.000 0.277 230 L C -0.986 175.999 176.870 0.192 0.000 1.040 230 L CA -0.568 54.419 54.840 0.246 0.000 0.867 230 L CB 0.523 42.649 42.059 0.111 0.000 1.244 230 L HN 0.487 nan 8.230 nan 0.000 0.433 231 V N 5.409 125.457 119.914 0.225 0.000 2.583 231 V HA 0.540 4.660 4.120 -0.000 0.000 0.287 231 V C 1.149 177.302 176.094 0.100 0.000 1.051 231 V CA 0.266 62.654 62.300 0.147 0.000 1.010 231 V CB 0.666 32.626 31.823 0.227 0.000 0.988 231 V HN 0.855 nan 8.190 nan 0.000 0.478 232 G N 2.484 111.333 108.800 0.081 0.000 3.311 232 G HA2 0.015 3.975 3.960 -0.000 0.000 0.169 232 G HA3 0.015 3.975 3.960 -0.000 0.000 0.169 232 G C 0.966 175.913 174.900 0.078 0.000 1.852 232 G CA -0.024 45.129 45.100 0.088 0.000 1.010 232 G HN 0.611 nan 8.290 nan 0.000 0.530 233 N N 1.065 119.802 118.700 0.061 0.000 2.258 233 N HA -0.154 4.586 4.740 -0.000 0.000 0.187 233 N C 2.279 177.817 175.510 0.047 0.000 1.012 233 N CA 1.227 54.303 53.050 0.043 0.000 0.870 233 N CB -0.377 38.128 38.487 0.030 0.000 0.977 233 N HN 0.368 nan 8.380 nan 0.000 0.434 234 A N 0.912 123.770 122.820 0.064 0.000 2.019 234 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 234 A C 2.268 179.937 177.584 0.141 0.000 1.164 234 A CA 1.716 53.813 52.037 0.101 0.000 0.644 234 A CB -0.560 18.503 19.000 0.106 0.000 0.805 234 A HN 0.448 nan 8.150 nan 0.000 0.449 235 S N -0.746 114.976 115.700 0.037 0.000 2.607 235 S HA 0.156 4.626 4.470 -0.000 0.000 0.224 235 S C 1.168 175.836 174.600 0.114 0.000 0.969 235 S CA 0.590 58.663 58.200 -0.213 0.000 0.927 235 S CB -0.403 62.552 63.200 -0.409 0.000 0.772 235 S HN 0.449 nan 8.310 nan 0.000 0.533 236 L N -0.022 121.225 121.223 0.040 0.000 2.628 236 L HA 0.391 4.731 4.340 -0.000 0.000 0.229 236 L C 0.331 177.167 176.870 -0.057 0.000 1.137 236 L CA 0.050 54.810 54.840 -0.133 0.000 0.909 236 L CB -0.001 41.951 42.059 -0.178 0.000 1.137 236 L HN 0.156 nan 8.230 nan 0.000 0.470 237 K N -0.385 120.075 120.400 0.101 0.000 2.395 237 K HA 0.278 4.598 4.320 -0.000 0.000 0.247 237 K C 0.330 177.096 176.600 0.276 0.000 0.973 237 K CA -0.649 55.709 56.287 0.119 0.000 0.828 237 K CB 1.979 34.535 32.500 0.094 0.000 1.272 237 K HN -0.103 nan 8.250 nan 0.000 0.439 238 E N 0.333 120.660 120.200 0.212 0.000 2.209 238 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 238 E C 1.395 178.168 176.600 0.289 0.000 0.993 238 E CA 1.572 58.147 56.400 0.293 0.000 0.819 238 E CB -0.041 29.756 29.700 0.161 0.000 0.745 238 E HN 0.608 nan 8.360 nan 0.000 0.477 239 S N 0.708 116.530 115.700 0.203 0.000 2.537 239 S HA -0.161 4.309 4.470 -0.000 0.000 0.240 239 S C 1.639 176.333 174.600 0.156 0.000 0.981 239 S CA 0.293 58.578 58.200 0.142 0.000 0.948 239 S CB -0.480 62.778 63.200 0.097 0.000 0.759 239 S HN 0.317 nan 8.310 nan 0.000 0.531 240 F N 3.523 123.520 119.950 0.079 0.000 2.216 240 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 240 F C 2.145 177.887 175.800 -0.097 0.000 1.085 240 F CA 1.169 59.162 58.000 -0.010 0.000 1.326 240 F CB -0.617 38.379 39.000 -0.007 0.000 1.027 240 F HN 0.204 nan 8.300 nan 0.000 0.497 241 V N -1.876 117.937 119.914 -0.169 0.000 2.490 241 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 241 V C 1.937 177.897 176.094 -0.222 0.000 1.061 241 V CA 2.280 64.432 62.300 -0.246 0.000 1.064 241 V CB -0.990 30.833 31.823 -0.000 0.000 0.670 241 V HN 0.184 nan 8.190 nan 0.000 0.461 242 D N 0.512 120.837 120.400 -0.125 0.000 2.219 242 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 242 D C 2.079 178.292 176.300 -0.144 0.000 0.970 242 D CA 1.540 55.484 54.000 -0.093 0.000 0.851 242 D CB -0.065 40.714 40.800 -0.036 0.000 0.943 242 D HN 0.539 nan 8.370 nan 0.000 0.488 243 I N 0.381 120.809 120.570 -0.237 0.000 2.406 243 I HA -0.132 4.038 4.170 -0.000 0.000 0.249 243 I C 2.275 178.225 176.117 -0.278 0.000 1.122 243 I CA 0.483 61.635 61.300 -0.246 0.000 1.431 243 I CB 0.028 37.864 38.000 -0.273 0.000 1.087 243 I HN -0.072 nan 8.210 nan 0.000 0.424 244 I N 0.820 121.082 120.570 -0.513 0.000 2.252 244 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 244 I C 2.453 178.412 176.117 -0.263 0.000 1.102 244 I CA 1.355 62.375 61.300 -0.466 0.000 1.385 244 I CB -0.368 37.250 38.000 -0.635 0.000 1.064 244 I HN 0.150 nan 8.210 nan 0.000 0.414 245 K N 0.892 121.173 120.400 -0.197 0.000 2.063 245 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 245 K C 2.061 178.623 176.600 -0.063 0.000 1.048 245 K CA 1.902 58.129 56.287 -0.101 0.000 0.928 245 K CB -0.255 32.206 32.500 -0.066 0.000 0.713 245 K HN 0.381 nan 8.250 nan 0.000 0.442 246 S N -0.126 115.540 115.700 -0.056 0.000 2.584 246 S HA -0.023 4.447 4.470 -0.000 0.000 0.240 246 S C 1.349 175.928 174.600 -0.035 0.000 0.975 246 S CA 0.781 58.970 58.200 -0.018 0.000 0.949 246 S CB 0.101 63.310 63.200 0.015 0.000 0.761 246 S HN 0.280 nan 8.310 nan 0.000 0.536 247 A N -0.025 122.757 122.820 -0.064 0.000 2.571 247 A HA 0.613 4.933 4.320 -0.000 0.000 0.274 247 A C 0.529 178.152 177.584 0.065 0.000 1.196 247 A CA -0.555 51.426 52.037 -0.093 0.000 0.957 247 A CB 0.060 18.936 19.000 -0.206 0.000 1.150 247 A HN 0.506 nan 8.150 nan 0.000 0.539 248 M N 0.000 119.616 119.600 0.027 0.000 2.572 248 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 248 M CA 0.000 55.327 55.300 0.045 0.000 0.988 248 M CB 0.000 32.609 32.600 0.014 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411