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 1m7o_1_A 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 VYEPLWAIGT 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 0.000 176.269 176.300 -0.052 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 3 R CB 0.000 30.331 30.300 0.051 0.000 0.687 4 K N 3.270 123.672 120.400 0.003 0.000 2.416 4 K HA 0.099 4.423 4.320 0.007 0.000 0.283 4 K C -0.753 175.937 176.600 0.149 0.000 1.037 4 K CA -0.282 56.013 56.287 0.014 0.000 0.995 4 K CB 0.359 32.906 32.500 0.077 0.000 0.938 4 K HN 0.414 nan 8.250 nan 0.000 0.475 5 Y N 3.152 123.478 120.300 0.043 0.000 2.480 5 Y HA 0.074 4.628 4.550 0.007 0.000 0.338 5 Y C -0.077 175.875 175.900 0.086 0.000 1.220 5 Y CA -0.295 57.818 58.100 0.023 0.000 1.430 5 Y CB 0.251 38.675 38.460 -0.059 0.000 1.311 5 Y HN 0.419 nan 8.280 nan 0.000 0.575 6 F N 2.284 122.270 119.950 0.060 0.000 2.507 6 F HA 0.583 5.114 4.527 0.007 0.000 0.328 6 F C -1.249 174.521 175.800 -0.050 0.000 1.136 6 F CA -0.925 57.079 58.000 0.006 0.000 0.930 6 F CB 0.993 40.017 39.000 0.041 0.000 1.166 6 F HN 0.077 nan 8.300 nan 0.000 0.436 7 V N 5.797 125.571 119.914 -0.232 0.000 2.376 7 V HA 0.774 4.898 4.120 0.007 0.000 0.287 7 V C -0.277 175.778 176.094 -0.065 0.000 1.015 7 V CA -0.635 61.643 62.300 -0.038 0.000 0.834 7 V CB 1.063 32.846 31.823 -0.066 0.000 1.001 7 V HN 0.894 nan 8.190 nan 0.000 0.428 8 A N 3.974 126.898 122.820 0.175 0.000 2.350 8 A HA 0.954 5.279 4.320 0.007 0.000 0.324 8 A C -0.041 177.698 177.584 0.259 0.000 1.118 8 A CA -0.450 51.715 52.037 0.214 0.000 0.783 8 A CB 1.599 20.852 19.000 0.422 0.000 1.236 8 A HN 1.268 nan 8.150 nan 0.000 0.457 9 A N 2.154 125.043 122.820 0.115 0.000 2.273 9 A HA 0.594 4.918 4.320 0.007 0.000 0.315 9 A C -0.387 177.141 177.584 -0.094 0.000 1.256 9 A CA -0.599 51.349 52.037 -0.149 0.000 0.851 9 A CB 0.113 18.758 19.000 -0.592 0.000 1.172 9 A HN 0.742 nan 8.150 nan 0.000 0.508 10 N N 2.868 121.562 118.700 -0.008 0.000 2.609 10 N HA 0.198 4.942 4.740 0.007 0.000 0.234 10 N C 0.011 175.595 175.510 0.123 0.000 1.001 10 N CA -0.653 52.398 53.050 0.003 0.000 0.926 10 N CB 0.212 38.664 38.487 -0.059 0.000 1.130 10 N HN 0.670 nan 8.380 nan 0.000 0.510 11 W N 3.421 124.729 121.300 0.013 0.000 2.937 11 W HA 0.133 4.796 4.660 0.006 0.000 0.245 11 W C 1.021 177.529 176.519 -0.020 0.000 1.306 11 W CA -0.299 57.040 57.345 -0.011 0.000 1.470 11 W CB -0.689 28.778 29.460 0.011 0.000 1.132 11 W HN 0.539 nan 8.180 nan 0.000 0.675 12 K N -1.050 119.442 120.400 0.152 0.000 2.086 12 K HA -0.357 3.967 4.320 0.007 0.000 0.169 12 K C 0.370 177.009 176.600 0.065 0.000 1.526 12 K CA 1.433 57.739 56.287 0.031 0.000 0.602 12 K CB -1.635 30.855 32.500 -0.018 0.000 0.605 12 K HN 0.027 nan 8.250 nan 0.000 0.921 13 C N 3.341 122.651 119.300 0.018 0.000 2.865 13 C HA 0.334 4.798 4.460 0.007 0.000 0.545 13 C C -0.789 174.216 174.990 0.024 0.000 1.154 13 C CA -0.281 58.743 59.018 0.011 0.000 1.375 13 C CB -2.361 25.365 27.740 -0.024 0.000 1.627 13 C HN 0.415 nan 8.230 nan 0.000 0.623 14 N N 0.418 119.158 118.700 0.065 0.000 2.284 14 N HA 0.833 5.577 4.740 0.007 0.000 0.289 14 N C -0.477 175.066 175.510 0.056 0.000 1.179 14 N CA 0.368 53.436 53.050 0.030 0.000 0.774 14 N CB 1.935 40.411 38.487 -0.018 0.000 1.548 14 N HN 0.667 nan 8.380 nan 0.000 0.473 15 G N -0.386 108.417 108.800 0.005 0.000 2.428 15 G HA2 0.306 4.270 3.960 0.007 0.000 0.681 15 G HA3 0.306 4.270 3.960 0.007 0.000 0.681 15 G C -1.086 173.835 174.900 0.036 0.000 1.340 15 G CA -0.463 44.616 45.100 -0.035 0.000 0.915 15 G HN 0.835 nan 8.290 nan 0.000 0.645 16 T N -1.370 113.104 114.554 -0.133 0.000 2.864 16 T HA 0.667 5.021 4.350 0.007 0.000 0.299 16 T C 1.513 176.063 174.700 -0.250 0.000 1.166 16 T CA -0.256 61.772 62.100 -0.119 0.000 1.007 16 T CB 1.587 70.403 68.868 -0.087 0.000 1.219 16 T HN 0.851 nan 8.240 nan 0.000 0.506 17 L N 0.453 121.538 121.223 -0.230 0.000 2.079 17 L HA -0.087 4.257 4.340 0.007 0.000 0.210 17 L C 2.852 179.651 176.870 -0.119 0.000 1.081 17 L CA 1.397 56.072 54.840 -0.274 0.000 0.752 17 L CB -0.478 41.379 42.059 -0.337 0.000 0.896 17 L HN 0.726 nan 8.230 nan 0.000 0.433 18 E N 0.014 120.144 120.200 -0.118 0.000 2.028 18 E HA -0.167 4.187 4.350 0.007 0.000 0.191 18 E C 2.410 178.934 176.600 -0.126 0.000 0.988 18 E CA 1.665 58.009 56.400 -0.094 0.000 0.799 18 E CB -0.288 29.361 29.700 -0.084 0.000 0.755 18 E HN 0.537 nan 8.360 nan 0.000 0.447 19 S N 0.857 116.458 115.700 -0.166 0.000 2.399 19 S HA -0.094 4.380 4.470 0.007 0.000 0.231 19 S C 2.176 176.595 174.600 -0.302 0.000 1.022 19 S CA 0.776 58.844 58.200 -0.220 0.000 0.983 19 S CB -0.519 62.540 63.200 -0.236 0.000 0.803 19 S HN 0.166 nan 8.310 nan 0.000 0.480 20 I N 1.406 121.797 120.570 -0.298 0.000 2.439 20 I HA -0.082 4.092 4.170 0.007 0.000 0.251 20 I C 2.765 178.734 176.117 -0.246 0.000 1.139 20 I CA 1.256 62.354 61.300 -0.337 0.000 1.438 20 I CB -0.245 37.615 38.000 -0.233 0.000 1.085 20 I HN 0.331 nan 8.210 nan 0.000 0.427 21 K N 0.573 120.889 120.400 -0.139 0.000 2.057 21 K HA -0.191 4.133 4.320 0.007 0.000 0.206 21 K C 2.374 178.879 176.600 -0.158 0.000 1.050 21 K CA 1.665 57.879 56.287 -0.122 0.000 0.935 21 K CB -0.082 32.394 32.500 -0.040 0.000 0.715 21 K HN 0.095 nan 8.250 nan 0.000 0.439 22 S N 0.372 115.973 115.700 -0.165 0.000 2.368 22 S HA -0.126 4.348 4.470 0.007 0.000 0.225 22 S C 1.842 176.305 174.600 -0.228 0.000 1.030 22 S CA 1.053 59.156 58.200 -0.163 0.000 0.999 22 S CB -0.227 62.885 63.200 -0.146 0.000 0.844 22 S HN 0.346 nan 8.310 nan 0.000 0.459 23 L N 1.868 122.881 121.223 -0.350 0.000 2.179 23 L HA 0.070 4.414 4.340 0.007 0.000 0.208 23 L C 2.615 179.041 176.870 -0.741 0.000 1.096 23 L CA 2.327 56.838 54.840 -0.549 0.000 0.779 23 L CB -1.204 40.425 42.059 -0.716 0.000 0.922 23 L HN 0.604 nan 8.230 nan 0.000 0.443 24 T N -4.125 110.129 114.554 -0.501 0.000 2.951 24 T HA -0.104 4.250 4.350 0.007 0.000 0.268 24 T C 1.841 176.429 174.700 -0.187 0.000 1.073 24 T CA 1.051 62.924 62.100 -0.378 0.000 1.134 24 T CB -0.517 68.211 68.868 -0.233 0.000 0.884 24 T HN 0.310 nan 8.240 nan 0.000 0.479 25 N N 1.308 119.920 118.700 -0.147 0.000 2.188 25 N HA -0.011 4.733 4.740 0.007 0.000 0.184 25 N C 2.180 177.710 175.510 0.032 0.000 1.018 25 N CA 1.296 54.321 53.050 -0.042 0.000 0.858 25 N CB -0.279 38.179 38.487 -0.048 0.000 0.989 25 N HN 0.416 nan 8.380 nan 0.000 0.426 26 S N 0.840 116.548 115.700 0.014 0.000 2.356 26 S HA -0.041 4.433 4.470 0.007 0.000 0.223 26 S C 1.724 176.536 174.600 0.354 0.000 1.032 26 S CA 0.741 59.029 58.200 0.147 0.000 1.005 26 S CB -0.276 63.008 63.200 0.140 0.000 0.867 26 S HN 0.214 nan 8.310 nan 0.000 0.449 27 F N 2.609 122.626 119.950 0.113 0.000 2.095 27 F HA -0.059 4.471 4.527 0.006 0.000 0.298 27 F C 2.279 178.299 175.800 0.365 0.000 1.104 27 F CA 0.444 58.565 58.000 0.201 0.000 1.232 27 F CB -1.488 37.436 39.000 -0.127 0.000 0.987 27 F HN 0.188 nan 8.300 nan 0.000 0.475 28 N N 0.593 119.547 118.700 0.423 0.000 2.348 28 N HA -0.164 4.580 4.740 0.007 0.000 0.185 28 N C 1.298 176.976 175.510 0.280 0.000 1.019 28 N CA 0.721 54.002 53.050 0.385 0.000 0.880 28 N CB -0.550 38.058 38.487 0.201 0.000 0.965 28 N HN 0.335 nan 8.380 nan 0.000 0.437 29 N N 0.629 119.475 118.700 0.244 0.000 2.512 29 N HA -0.069 4.675 4.740 0.007 0.000 0.183 29 N C 0.289 175.906 175.510 0.179 0.000 1.073 29 N CA 0.005 53.157 53.050 0.170 0.000 0.911 29 N CB 0.032 38.602 38.487 0.138 0.000 0.964 29 N HN 0.196 nan 8.380 nan 0.000 0.447 30 L N 2.101 123.483 121.223 0.266 0.000 2.361 30 L HA 0.100 4.444 4.340 0.007 0.000 0.278 30 L C -0.153 176.835 176.870 0.198 0.000 1.113 30 L CA -0.318 54.672 54.840 0.251 0.000 0.849 30 L CB 0.452 42.712 42.059 0.335 0.000 1.155 30 L HN -0.110 nan 8.230 nan 0.000 0.452 31 D N 5.689 126.170 120.400 0.134 0.000 2.393 31 D HA 0.335 4.979 4.640 0.007 0.000 0.232 31 D C -1.016 175.353 176.300 0.115 0.000 1.192 31 D CA 0.074 54.107 54.000 0.054 0.000 0.882 31 D CB -0.195 40.630 40.800 0.042 0.000 1.038 31 D HN 0.289 nan 8.370 nan 0.000 0.499 32 F N 1.056 120.952 119.950 -0.089 0.000 2.668 32 F HA 0.433 4.964 4.527 0.007 0.000 0.309 32 F C -1.349 174.384 175.800 -0.112 0.000 1.117 32 F CA -1.362 56.575 58.000 -0.104 0.000 0.951 32 F CB 1.105 40.022 39.000 -0.138 0.000 1.323 32 F HN -0.059 nan 8.300 nan 0.000 0.451 33 D N 4.170 124.622 120.400 0.087 0.000 2.347 33 D HA 0.349 4.993 4.640 0.007 0.000 0.235 33 D C -1.667 174.707 176.300 0.122 0.000 1.149 33 D CA -2.629 51.364 54.000 -0.011 0.000 0.850 33 D CB 1.697 42.509 40.800 0.019 0.000 1.061 33 D HN 0.386 nan 8.370 nan 0.000 0.487 34 P HA -0.102 nan 4.420 nan 0.000 0.234 34 P C 0.763 178.117 177.300 0.092 0.000 1.167 34 P CA 0.513 63.682 63.100 0.115 0.000 0.763 34 P CB 0.184 31.861 31.700 -0.039 0.000 0.835 35 S N -1.119 114.612 115.700 0.052 0.000 2.558 35 S HA 0.141 4.615 4.470 0.007 0.000 0.217 35 S C 1.501 176.130 174.600 0.048 0.000 0.975 35 S CA 0.096 58.323 58.200 0.045 0.000 0.912 35 S CB -0.341 62.872 63.200 0.021 0.000 0.776 35 S HN 0.165 nan 8.310 nan 0.000 0.526 36 K N 0.098 120.534 120.400 0.059 0.000 2.402 36 K HA 0.452 4.776 4.320 0.007 0.000 0.204 36 K C -0.945 175.678 176.600 0.037 0.000 1.056 36 K CA -0.089 56.219 56.287 0.036 0.000 1.069 36 K CB 0.859 33.375 32.500 0.026 0.000 0.888 36 K HN 0.299 nan 8.250 nan 0.000 0.546 37 L N 0.642 121.905 121.223 0.068 0.000 2.611 37 L HA 0.319 4.663 4.340 0.007 0.000 0.260 37 L C -2.244 174.638 176.870 0.019 0.000 0.924 37 L CA -0.487 54.370 54.840 0.028 0.000 0.901 37 L CB 1.948 43.973 42.059 -0.056 0.000 1.369 37 L HN -0.139 nan 8.230 nan 0.000 0.415 38 D N 3.604 123.995 120.400 -0.015 0.000 2.198 38 D HA 0.624 5.268 4.640 0.007 0.000 0.245 38 D C -0.926 175.152 176.300 -0.370 0.000 1.079 38 D CA 0.090 54.025 54.000 -0.109 0.000 0.854 38 D CB 2.483 43.279 40.800 -0.006 0.000 1.148 38 D HN 0.311 nan 8.370 nan 0.000 0.456 39 V N 2.645 122.364 119.914 -0.324 0.000 2.482 39 V HA 0.336 4.460 4.120 0.007 0.000 0.295 39 V C -0.081 175.877 176.094 -0.227 0.000 1.026 39 V CA -0.764 61.349 62.300 -0.311 0.000 0.856 39 V CB 2.015 33.670 31.823 -0.280 0.000 1.001 39 V HN 0.263 nan 8.190 nan 0.000 0.424 40 V N 4.976 124.664 119.914 -0.377 0.000 2.769 40 V HA 0.676 4.800 4.120 0.007 0.000 0.312 40 V C -0.449 175.444 176.094 -0.336 0.000 1.061 40 V CA -0.776 61.265 62.300 -0.432 0.000 0.931 40 V CB 2.328 33.691 31.823 -0.767 0.000 1.010 40 V HN 0.565 nan 8.190 nan 0.000 0.433 41 V N 3.499 123.126 119.914 -0.478 0.000 2.540 41 V HA 0.534 4.659 4.120 0.007 0.000 0.302 41 V C -1.139 174.542 176.094 -0.690 0.000 1.035 41 V CA -0.397 61.566 62.300 -0.561 0.000 0.873 41 V CB 1.693 33.162 31.823 -0.590 0.000 0.992 41 V HN 0.716 nan 8.190 nan 0.000 0.428 42 F N 6.589 126.262 119.950 -0.462 0.000 2.359 42 F HA 0.496 5.028 4.527 0.008 0.000 0.370 42 F C -2.061 173.594 175.800 -0.241 0.000 1.077 42 F CA -2.120 55.737 58.000 -0.238 0.000 1.136 42 F CB 1.602 40.526 39.000 -0.125 0.000 1.387 42 F HN 0.316 nan 8.300 nan 0.000 0.468 43 P HA 0.261 nan 4.420 nan 0.000 0.284 43 P C -0.277 177.191 177.300 0.279 0.000 1.287 43 P CA -0.358 62.893 63.100 0.252 0.000 0.824 43 P CB 1.877 33.755 31.700 0.296 0.000 1.180 44 V N 1.197 121.290 119.914 0.298 0.000 2.901 44 V HA -0.089 4.035 4.120 0.007 0.000 0.307 44 V C 2.368 178.534 176.094 0.120 0.000 1.084 44 V CA 1.147 63.515 62.300 0.114 0.000 1.184 44 V CB 0.014 31.789 31.823 -0.081 0.000 0.941 44 V HN 0.832 nan 8.190 nan 0.000 0.493 45 S N 3.636 119.372 115.700 0.060 0.000 2.365 45 S HA -0.189 4.285 4.470 0.007 0.000 0.225 45 S C 1.655 176.317 174.600 0.103 0.000 1.039 45 S CA 1.714 59.961 58.200 0.079 0.000 1.033 45 S CB -0.877 62.330 63.200 0.012 0.000 0.887 45 S HN 1.109 nan 8.310 nan 0.000 0.447 46 V N -0.768 119.151 119.914 0.009 0.000 3.078 46 V HA 0.015 4.139 4.120 0.007 0.000 0.265 46 V C 1.847 178.031 176.094 0.149 0.000 1.122 46 V CA 1.667 63.984 62.300 0.028 0.000 1.141 46 V CB -1.629 30.159 31.823 -0.058 0.000 0.735 46 V HN 0.662 nan 8.190 nan 0.000 0.498 47 H N -2.598 116.558 119.070 0.143 0.000 2.575 47 H HA 0.153 4.713 4.556 0.007 0.000 0.267 47 H C 1.732 177.171 175.328 0.184 0.000 0.966 47 H CA 0.487 56.634 56.048 0.165 0.000 1.165 47 H CB 0.244 30.117 29.762 0.184 0.000 1.433 47 H HN 0.504 nan 8.280 nan 0.000 0.544 48 Y N 2.509 122.930 120.300 0.201 0.000 2.026 48 Y HA -0.380 4.175 4.550 0.007 0.000 0.253 48 Y C 1.896 177.863 175.900 0.110 0.000 1.098 48 Y CA 2.127 60.302 58.100 0.126 0.000 1.074 48 Y CB -0.490 38.017 38.460 0.079 0.000 0.971 48 Y HN 0.120 nan 8.280 nan 0.000 0.482 49 D N -0.865 119.691 120.400 0.260 0.000 2.412 49 D HA -0.356 4.288 4.640 0.007 0.000 0.191 49 D C 2.104 178.420 176.300 0.027 0.000 1.019 49 D CA 2.371 56.419 54.000 0.080 0.000 0.866 49 D CB -1.184 39.701 40.800 0.142 0.000 0.966 49 D HN 0.618 nan 8.370 nan 0.000 0.459 50 H N 0.026 119.092 119.070 -0.006 0.000 2.321 50 H HA -0.118 4.442 4.556 0.007 0.000 0.295 50 H C 1.890 177.169 175.328 -0.080 0.000 1.102 50 H CA 2.577 58.603 56.048 -0.035 0.000 1.266 50 H CB -0.458 29.294 29.762 -0.017 0.000 1.363 50 H HN 0.103 nan 8.280 nan 0.000 0.492 51 T N -0.044 114.426 114.554 -0.140 0.000 2.788 51 T HA -0.154 4.200 4.350 0.007 0.000 0.268 51 T C 2.037 176.570 174.700 -0.279 0.000 1.044 51 T CA 1.515 63.489 62.100 -0.209 0.000 1.139 51 T CB -0.215 68.611 68.868 -0.070 0.000 0.867 51 T HN 0.221 nan 8.240 nan 0.000 0.454 52 R N 1.540 121.814 120.500 -0.377 0.000 2.148 52 R HA 0.056 4.400 4.340 0.007 0.000 0.227 52 R C 2.014 178.207 176.300 -0.178 0.000 1.103 52 R CA 1.428 57.328 56.100 -0.333 0.000 0.983 52 R CB -0.212 29.818 30.300 -0.451 0.000 0.874 52 R HN 0.304 nan 8.270 nan 0.000 0.451 53 K N -0.442 119.857 120.400 -0.168 0.000 2.228 53 K HA 0.051 4.375 4.320 0.007 0.000 0.202 53 K C 1.706 178.227 176.600 -0.131 0.000 1.051 53 K CA 0.991 57.209 56.287 -0.115 0.000 0.960 53 K CB 0.094 32.545 32.500 -0.082 0.000 0.743 53 K HN 0.202 nan 8.250 nan 0.000 0.458 54 L N 0.569 121.670 121.223 -0.205 0.000 2.375 54 L HA 0.037 4.381 4.340 0.007 0.000 0.215 54 L C 0.302 177.105 176.870 -0.111 0.000 1.108 54 L CA -0.104 54.626 54.840 -0.183 0.000 0.830 54 L CB 0.084 41.970 42.059 -0.288 0.000 0.959 54 L HN 0.071 nan 8.230 nan 0.000 0.457 55 L N 0.589 121.750 121.223 -0.102 0.000 2.326 55 L HA 0.212 4.556 4.340 0.007 0.000 0.278 55 L C 0.360 177.275 176.870 0.076 0.000 1.092 55 L CA 0.237 55.058 54.840 -0.033 0.000 0.810 55 L CB 0.977 42.986 42.059 -0.083 0.000 1.153 55 L HN 0.093 nan 8.230 nan 0.000 0.439 56 Q N 0.643 120.563 119.800 0.199 0.000 2.394 56 Q HA 0.081 4.425 4.340 0.007 0.000 0.248 56 Q C 1.178 177.287 176.000 0.181 0.000 0.992 56 Q CA 0.326 56.226 55.803 0.161 0.000 0.888 56 Q CB 0.875 29.701 28.738 0.147 0.000 1.257 56 Q HN 0.807 nan 8.270 nan 0.000 0.462 57 S N 1.585 117.327 115.700 0.071 0.000 2.488 57 S HA -0.230 4.244 4.470 0.007 0.000 0.246 57 S C 1.097 175.701 174.600 0.006 0.000 0.992 57 S CA 1.185 59.413 58.200 0.048 0.000 0.963 57 S CB -0.092 63.114 63.200 0.011 0.000 0.754 57 S HN 0.511 nan 8.310 nan 0.000 0.519 58 K N 0.542 120.883 120.400 -0.098 0.000 2.044 58 K HA -0.058 4.266 4.320 0.007 0.000 0.210 58 K C -0.012 176.474 176.600 -0.190 0.000 1.049 58 K CA 1.065 57.113 56.287 -0.399 0.000 0.927 58 K CB -0.356 31.563 32.500 -0.969 0.000 0.713 58 K HN 0.454 nan 8.250 nan 0.000 0.443 59 F N 1.078 121.083 119.950 0.090 0.000 2.399 59 F HA 0.132 4.663 4.527 0.007 0.000 0.342 59 F C 0.735 176.551 175.800 0.026 0.000 1.106 59 F CA -0.627 57.438 58.000 0.109 0.000 1.196 59 F CB 1.166 40.228 39.000 0.102 0.000 1.163 59 F HN -0.201 nan 8.300 nan 0.000 0.547 60 S N 0.385 116.184 115.700 0.165 0.000 2.654 60 S HA 0.686 5.160 4.470 0.007 0.000 0.283 60 S C -0.098 174.489 174.600 -0.023 0.000 1.180 60 S CA -0.799 57.463 58.200 0.104 0.000 1.021 60 S CB 1.475 64.768 63.200 0.156 0.000 1.018 60 S HN 0.710 nan 8.310 nan 0.000 0.532 61 T N -1.121 113.441 114.554 0.015 0.000 2.906 61 T HA 0.887 5.241 4.350 0.007 0.000 0.295 61 T C -0.090 174.609 174.700 -0.001 0.000 1.075 61 T CA -0.778 61.271 62.100 -0.085 0.000 1.005 61 T CB 1.852 70.702 68.868 -0.030 0.000 1.136 61 T HN 0.780 nan 8.240 nan 0.000 0.498 62 G N 0.391 109.078 108.800 -0.188 0.000 2.749 62 G HA2 0.706 4.670 3.960 0.007 0.000 0.300 62 G HA3 0.706 4.670 3.960 0.007 0.000 0.300 62 G C -1.341 173.680 174.900 0.202 0.000 1.352 62 G CA -1.005 44.081 45.100 -0.024 0.000 0.789 62 G HN 1.213 nan 8.290 nan 0.000 0.509 63 I N -2.553 118.215 120.570 0.330 0.000 2.740 63 I HA 0.509 4.683 4.170 0.007 0.000 0.303 63 I C 0.665 176.963 176.117 0.300 0.000 1.044 63 I CA -1.032 60.425 61.300 0.262 0.000 1.064 63 I CB 2.472 40.497 38.000 0.042 0.000 1.249 63 I HN 0.529 nan 8.210 nan 0.000 0.433 64 Q N 1.643 121.532 119.800 0.149 0.000 2.436 64 Q HA 0.024 4.368 4.340 0.007 0.000 0.209 64 Q C -0.169 175.793 176.000 -0.062 0.000 0.965 64 Q CA 1.006 56.800 55.803 -0.016 0.000 0.910 64 Q CB -0.031 28.679 28.738 -0.048 0.000 0.980 64 Q HN 0.725 nan 8.270 nan 0.000 0.491 65 N N -1.555 117.129 118.700 -0.027 0.000 2.961 65 N HA 0.416 5.160 4.740 0.007 0.000 0.245 65 N C -2.226 173.260 175.510 -0.039 0.000 1.404 65 N CA -0.634 52.386 53.050 -0.049 0.000 0.880 65 N CB 2.054 40.495 38.487 -0.077 0.000 1.461 65 N HN -0.126 nan 8.380 nan 0.000 0.510 66 V N 0.320 120.203 119.914 -0.051 0.000 3.087 66 V HA 0.685 4.809 4.120 0.007 0.000 0.306 66 V C -0.727 175.323 176.094 -0.073 0.000 1.187 66 V CA -0.541 61.728 62.300 -0.053 0.000 0.999 66 V CB 1.928 33.724 31.823 -0.046 0.000 1.049 66 V HN 0.835 nan 8.190 nan 0.000 0.431 67 S N 3.203 118.861 115.700 -0.070 0.000 2.580 67 S HA 0.276 4.750 4.470 0.007 0.000 0.274 67 S C 1.028 175.522 174.600 -0.176 0.000 1.329 67 S CA 0.417 58.560 58.200 -0.096 0.000 1.036 67 S CB 0.947 64.124 63.200 -0.038 0.000 0.919 67 S HN 0.946 nan 8.310 nan 0.000 0.515 68 K N 2.334 122.535 120.400 -0.332 0.000 2.365 68 K HA 0.092 4.416 4.320 0.007 0.000 0.197 68 K C -0.305 175.983 176.600 -0.521 0.000 1.042 68 K CA 0.390 56.408 56.287 -0.448 0.000 0.987 68 K CB -0.122 32.028 32.500 -0.582 0.000 0.779 68 K HN 0.452 nan 8.250 nan 0.000 0.484 69 F N 1.308 121.083 119.950 -0.293 0.000 2.410 69 F HA 0.490 5.020 4.527 0.005 0.000 0.324 69 F C 1.472 177.094 175.800 -0.297 0.000 1.093 69 F CA -0.615 57.123 58.000 -0.436 0.000 1.028 69 F CB 0.582 38.902 39.000 -1.133 0.000 1.309 69 F HN -0.014 nan 8.300 nan 0.000 0.499 70 G N -0.544 108.259 108.800 0.006 0.000 2.782 70 G HA2 0.241 4.205 3.960 0.007 0.000 0.201 70 G HA3 0.241 4.205 3.960 0.007 0.000 0.201 70 G C -0.733 174.222 174.900 0.092 0.000 1.374 70 G CA -1.007 44.115 45.100 0.037 0.000 1.039 70 G HN 0.621 nan 8.290 nan 0.000 0.576 71 N N -0.365 118.401 118.700 0.110 0.000 2.453 71 N HA 0.448 5.193 4.740 0.007 0.000 0.253 71 N C 0.374 176.021 175.510 0.229 0.000 1.252 71 N CA 0.945 54.078 53.050 0.138 0.000 0.917 71 N CB 0.754 39.290 38.487 0.080 0.000 1.117 71 N HN 0.903 nan 8.380 nan 0.000 0.442 72 G N -0.534 108.395 108.800 0.215 0.000 2.339 72 G HA2 -0.109 3.855 3.960 0.007 0.000 0.275 72 G HA3 -0.109 3.855 3.960 0.007 0.000 0.275 72 G C -1.236 173.602 174.900 -0.103 0.000 1.323 72 G CA -0.843 44.314 45.100 0.096 0.000 0.927 72 G HN 0.371 nan 8.290 nan 0.000 0.486 73 S N 0.941 116.350 115.700 -0.485 0.000 4.120 73 S HA 0.420 4.894 4.470 0.007 0.000 0.215 73 S C -1.100 172.983 174.600 -0.862 0.000 1.347 73 S CA 0.257 58.133 58.200 -0.541 0.000 0.889 73 S CB -0.785 62.139 63.200 -0.460 0.000 1.585 73 S HN 0.418 nan 8.310 nan 0.000 0.447 74 Y N 0.034 120.276 120.300 -0.096 0.000 2.592 74 Y HA 0.219 4.773 4.550 0.006 0.000 0.354 74 Y C 0.632 176.511 175.900 -0.035 0.000 1.063 74 Y CA -1.101 56.942 58.100 -0.095 0.000 1.205 74 Y CB -0.174 38.233 38.460 -0.089 0.000 1.106 74 Y HN 0.121 nan 8.280 nan 0.000 0.649 75 T N 1.714 116.291 114.554 0.039 0.000 2.866 75 T HA 0.270 4.624 4.350 0.007 0.000 0.293 75 T C 1.284 176.013 174.700 0.048 0.000 1.005 75 T CA 1.884 64.001 62.100 0.029 0.000 1.162 75 T CB 0.183 69.051 68.868 -0.000 0.000 0.968 75 T HN 1.082 nan 8.240 nan 0.000 0.530 76 G N 2.892 111.713 108.800 0.036 0.000 2.199 76 G HA2 -0.195 3.769 3.960 0.007 0.000 0.254 76 G HA3 -0.195 3.769 3.960 0.007 0.000 0.254 76 G C -0.003 174.911 174.900 0.023 0.000 0.982 76 G CA -0.313 44.799 45.100 0.019 0.000 0.632 76 G HN 0.627 nan 8.290 nan 0.000 0.529 77 E N -0.133 120.105 120.200 0.063 0.000 2.242 77 E HA 0.588 4.942 4.350 0.007 0.000 0.275 77 E C -0.146 176.477 176.600 0.037 0.000 1.002 77 E CA -0.587 55.847 56.400 0.057 0.000 0.841 77 E CB 2.097 31.867 29.700 0.117 0.000 1.109 77 E HN 0.180 nan 8.360 nan 0.000 0.394 78 V N 2.710 122.628 119.914 0.007 0.000 2.313 78 V HA 0.122 4.246 4.120 0.007 0.000 0.278 78 V C 0.442 176.529 176.094 -0.012 0.000 1.017 78 V CA -0.595 61.702 62.300 -0.006 0.000 0.823 78 V CB 1.017 32.823 31.823 -0.029 0.000 1.010 78 V HN 0.703 nan 8.190 nan 0.000 0.443 79 S N 4.403 120.104 115.700 0.001 0.000 2.600 79 S HA 0.483 4.957 4.470 0.007 0.000 0.265 79 S C 1.431 176.017 174.600 -0.024 0.000 1.325 79 S CA 0.144 58.339 58.200 -0.008 0.000 1.002 79 S CB 1.630 64.838 63.200 0.015 0.000 0.921 79 S HN 0.945 nan 8.310 nan 0.000 0.554 80 A N 1.243 124.045 122.820 -0.030 0.000 1.969 80 A HA -0.064 4.260 4.320 0.007 0.000 0.218 80 A C 2.223 179.791 177.584 -0.027 0.000 1.169 80 A CA 1.199 53.215 52.037 -0.034 0.000 0.635 80 A CB -0.778 18.199 19.000 -0.039 0.000 0.810 80 A HN 0.929 nan 8.150 nan 0.000 0.445 81 E N 0.409 120.600 120.200 -0.015 0.000 2.107 81 E HA -0.129 4.225 4.350 0.007 0.000 0.191 81 E C 1.904 178.496 176.600 -0.012 0.000 0.982 81 E CA 1.003 57.397 56.400 -0.010 0.000 0.809 81 E CB -0.653 29.049 29.700 0.002 0.000 0.756 81 E HN 0.676 nan 8.360 nan 0.000 0.459 82 I N 1.731 122.294 120.570 -0.012 0.000 2.226 82 I HA -0.231 3.943 4.170 0.007 0.000 0.245 82 I C 2.642 178.736 176.117 -0.038 0.000 1.100 82 I CA 1.115 62.405 61.300 -0.016 0.000 1.374 82 I CB -0.343 37.650 38.000 -0.011 0.000 1.057 82 I HN 0.084 nan 8.210 nan 0.000 0.413 83 A N 0.888 123.676 122.820 -0.053 0.000 1.877 83 A HA -0.289 4.035 4.320 0.007 0.000 0.216 83 A C 2.257 179.801 177.584 -0.065 0.000 1.186 83 A CA 2.177 54.163 52.037 -0.085 0.000 0.620 83 A CB -0.503 18.449 19.000 -0.080 0.000 0.822 83 A HN 0.277 nan 8.150 nan 0.000 0.443 84 K N 0.654 121.028 120.400 -0.042 0.000 2.063 84 K HA -0.203 4.121 4.320 0.007 0.000 0.208 84 K C 1.545 178.134 176.600 -0.018 0.000 1.048 84 K CA 2.206 58.475 56.287 -0.030 0.000 0.928 84 K CB -0.689 31.796 32.500 -0.024 0.000 0.713 84 K HN 0.441 nan 8.250 nan 0.000 0.442 85 D N -0.444 119.947 120.400 -0.015 0.000 2.218 85 D HA -0.106 4.538 4.640 0.007 0.000 0.204 85 D C 1.393 177.695 176.300 0.003 0.000 0.976 85 D CA 1.008 55.006 54.000 -0.003 0.000 0.853 85 D CB 0.084 40.883 40.800 -0.000 0.000 0.939 85 D HN 0.338 nan 8.370 nan 0.000 0.481 86 L N -0.357 120.861 121.223 -0.007 0.000 2.592 86 L HA 0.161 4.505 4.340 0.007 0.000 0.227 86 L C 0.257 177.148 176.870 0.036 0.000 1.127 86 L CA -0.016 54.831 54.840 0.012 0.000 0.884 86 L CB -0.179 41.866 42.059 -0.023 0.000 1.065 86 L HN 0.049 nan 8.230 nan 0.000 0.457 87 N N 0.338 119.049 118.700 0.019 0.000 2.776 87 N HA -0.167 4.577 4.740 0.007 0.000 0.250 87 N C -0.091 175.451 175.510 0.053 0.000 1.112 87 N CA 0.689 53.762 53.050 0.038 0.000 0.733 87 N CB -1.479 37.046 38.487 0.064 0.000 1.097 87 N HN 0.299 nan 8.380 nan 0.000 0.558 88 I N 1.852 122.414 120.570 -0.013 0.000 2.379 88 I HA -0.024 4.150 4.170 0.007 0.000 0.290 88 I C 1.832 177.945 176.117 -0.006 0.000 1.063 88 I CA -0.035 61.241 61.300 -0.040 0.000 1.351 88 I CB 0.653 38.501 38.000 -0.253 0.000 1.410 88 I HN 0.139 nan 8.210 nan 0.000 0.505 89 E N 5.612 125.840 120.200 0.048 0.000 2.086 89 E HA -0.064 4.290 4.350 0.007 0.000 0.190 89 E C -0.351 176.150 176.600 -0.164 0.000 0.975 89 E CA 0.816 57.177 56.400 -0.065 0.000 0.813 89 E CB 0.055 29.723 29.700 -0.053 0.000 0.768 89 E HN 0.462 nan 8.360 nan 0.000 0.457 90 Y N 0.481 120.825 120.300 0.073 0.000 2.587 90 Y HA 0.483 5.037 4.550 0.006 0.000 0.337 90 Y C -0.032 176.024 175.900 0.261 0.000 1.065 90 Y CA -1.328 56.881 58.100 0.181 0.000 1.126 90 Y CB 2.252 40.885 38.460 0.288 0.000 1.279 90 Y HN -0.084 nan 8.280 nan 0.000 0.489 91 V N -0.220 119.973 119.914 0.464 0.000 2.971 91 V HA 0.639 4.763 4.120 0.007 0.000 0.309 91 V C -1.102 175.099 176.094 0.178 0.000 1.130 91 V CA -1.130 61.353 62.300 0.305 0.000 0.964 91 V CB 1.869 33.756 31.823 0.107 0.000 1.029 91 V HN 0.694 nan 8.190 nan 0.000 0.427 92 I N 4.124 124.686 120.570 -0.013 0.000 2.385 92 I HA 0.588 4.763 4.170 0.007 0.000 0.294 92 I C -0.568 175.494 176.117 -0.092 0.000 0.988 92 I CA -0.510 60.685 61.300 -0.175 0.000 1.265 92 I CB 1.643 39.407 38.000 -0.394 0.000 1.388 92 I HN 0.556 nan 8.210 nan 0.000 0.480 93 I N 4.083 124.602 120.570 -0.085 0.000 2.619 93 I HA 0.407 4.581 4.170 0.007 0.000 0.292 93 I C 0.651 176.738 176.117 -0.049 0.000 1.100 93 I CA -0.519 60.736 61.300 -0.075 0.000 1.043 93 I CB 2.011 39.941 38.000 -0.117 0.000 1.239 93 I HN 0.826 nan 8.210 nan 0.000 0.420 94 G N 3.039 111.834 108.800 -0.008 0.000 2.143 94 G HA2 -0.241 3.723 3.960 0.007 0.000 0.248 94 G HA3 -0.241 3.723 3.960 0.007 0.000 0.248 94 G C 0.367 175.303 174.900 0.059 0.000 0.991 94 G CA 0.004 45.124 45.100 0.035 0.000 0.689 94 G HN 0.815 nan 8.290 nan 0.000 0.522 95 H N -0.131 118.917 119.070 -0.037 0.000 2.913 95 H HA 0.195 4.754 4.556 0.006 0.000 0.365 95 H C 1.766 177.078 175.328 -0.027 0.000 1.155 95 H CA 1.005 57.024 56.048 -0.048 0.000 1.417 95 H CB 0.147 29.839 29.762 -0.117 0.000 1.386 95 H HN 0.470 nan 8.280 nan 0.000 0.614 96 F N 1.763 121.484 119.950 -0.381 0.000 2.615 96 F HA 0.122 4.650 4.527 0.002 0.000 0.297 96 F C 1.800 177.582 175.800 -0.030 0.000 1.124 96 F CA 0.123 58.028 58.000 -0.159 0.000 1.451 96 F CB -0.184 38.675 39.000 -0.236 0.000 1.103 96 F HN 0.488 nan 8.300 nan 0.000 0.569 97 E N 0.778 120.559 120.200 -0.699 0.000 2.204 97 E HA -0.105 4.249 4.350 0.007 0.000 0.194 97 E C 2.073 178.676 176.600 0.004 0.000 0.989 97 E CA 0.882 57.032 56.400 -0.417 0.000 0.824 97 E CB -0.135 29.443 29.700 -0.203 0.000 0.756 97 E HN 0.457 nan 8.360 nan 0.000 0.477 98 R N 0.218 120.772 120.500 0.090 0.000 2.161 98 R HA 0.090 4.434 4.340 0.007 0.000 0.213 98 R C 2.139 178.510 176.300 0.118 0.000 1.055 98 R CA 0.431 56.649 56.100 0.198 0.000 0.996 98 R CB 0.062 30.440 30.300 0.130 0.000 0.901 98 R HN 0.070 nan 8.270 nan 0.000 0.456 99 R N 0.549 121.077 120.500 0.048 0.000 2.119 99 R HA -0.041 4.303 4.340 0.007 0.000 0.222 99 R C 2.215 178.483 176.300 -0.055 0.000 1.088 99 R CA 0.989 57.111 56.100 0.036 0.000 0.984 99 R CB 0.025 30.369 30.300 0.073 0.000 0.884 99 R HN 0.077 nan 8.270 nan 0.000 0.447 100 K N -0.013 120.297 120.400 -0.149 0.000 2.029 100 K HA -0.073 4.251 4.320 0.007 0.000 0.205 100 K C 1.561 177.855 176.600 -0.511 0.000 1.042 100 K CA 1.032 57.133 56.287 -0.312 0.000 0.949 100 K CB -0.008 32.257 32.500 -0.392 0.000 0.740 100 K HN 0.018 nan 8.250 nan 0.000 0.442 101 Y N -0.529 119.534 120.300 -0.394 0.000 2.314 101 Y HA -0.018 4.536 4.550 0.007 0.000 0.293 101 Y C 1.129 176.332 175.900 -1.162 0.000 1.129 101 Y CA 0.838 58.486 58.100 -0.754 0.000 1.201 101 Y CB 0.134 38.078 38.460 -0.859 0.000 0.999 101 Y HN 0.040 nan 8.280 nan 0.000 0.541 102 F N -1.919 117.921 119.950 -0.184 0.000 2.698 102 F HA 0.267 4.802 4.527 0.013 0.000 0.304 102 F C -0.084 175.640 175.800 -0.127 0.000 1.108 102 F CA -0.952 56.954 58.000 -0.156 0.000 1.263 102 F CB -1.008 37.985 39.000 -0.013 0.000 1.013 102 F HN 0.049 nan 8.300 nan 0.000 0.532 103 H N -0.464 118.677 119.070 0.118 0.000 2.655 103 H HA -0.203 4.359 4.556 0.010 0.000 0.313 103 H C 0.005 175.390 175.328 0.095 0.000 1.141 103 H CA 0.401 56.503 56.048 0.089 0.000 1.138 103 H CB -1.700 28.108 29.762 0.077 0.000 1.446 103 H HN 0.460 nan 8.280 nan 0.000 0.415 104 E N 1.214 121.500 120.200 0.143 0.000 2.289 104 E HA 0.254 4.608 4.350 0.007 0.000 0.278 104 E C 0.938 177.595 176.600 0.094 0.000 1.032 104 E CA 0.163 56.627 56.400 0.107 0.000 0.854 104 E CB 1.103 30.851 29.700 0.081 0.000 1.046 104 E HN 0.467 nan 8.360 nan 0.000 0.409 105 T N -0.782 113.818 114.554 0.077 0.000 2.910 105 T HA 0.160 4.514 4.350 0.007 0.000 0.279 105 T C 0.721 175.461 174.700 0.067 0.000 0.989 105 T CA -0.804 61.340 62.100 0.072 0.000 0.968 105 T CB 0.992 69.897 68.868 0.062 0.000 1.135 105 T HN 0.207 nan 8.240 nan 0.000 0.562 106 D N -0.101 120.343 120.400 0.073 0.000 2.218 106 D HA -0.079 4.565 4.640 0.007 0.000 0.204 106 D C 1.771 178.114 176.300 0.073 0.000 0.976 106 D CA 1.060 55.115 54.000 0.091 0.000 0.853 106 D CB -0.055 40.794 40.800 0.082 0.000 0.939 106 D HN 0.699 nan 8.370 nan 0.000 0.481 107 E N 1.187 121.413 120.200 0.043 0.000 2.208 107 E HA -0.120 4.234 4.350 0.007 0.000 0.193 107 E C 1.274 177.869 176.600 -0.010 0.000 0.988 107 E CA 0.911 57.323 56.400 0.020 0.000 0.828 107 E CB 0.012 29.720 29.700 0.013 0.000 0.763 107 E HN 0.147 nan 8.360 nan 0.000 0.478 108 D N -0.673 119.719 120.400 -0.013 0.000 2.162 108 D HA -0.070 4.574 4.640 0.007 0.000 0.203 108 D C 1.929 178.195 176.300 -0.057 0.000 0.967 108 D CA 0.790 54.754 54.000 -0.059 0.000 0.840 108 D CB 0.081 40.855 40.800 -0.042 0.000 0.972 108 D HN 0.111 nan 8.370 nan 0.000 0.482 109 V N 1.978 121.885 119.914 -0.012 0.000 2.287 109 V HA -0.282 3.842 4.120 0.007 0.000 0.248 109 V C 2.612 178.678 176.094 -0.045 0.000 1.053 109 V CA 2.182 64.466 62.300 -0.027 0.000 1.027 109 V CB -0.501 31.345 31.823 0.039 0.000 0.646 109 V HN 0.185 nan 8.190 nan 0.000 0.447 110 R N 0.877 121.392 120.500 0.024 0.000 2.090 110 R HA -0.123 4.221 4.340 0.007 0.000 0.228 110 R C 1.950 178.236 176.300 -0.023 0.000 1.110 110 R CA 1.945 58.069 56.100 0.041 0.000 0.973 110 R CB -0.598 29.757 30.300 0.092 0.000 0.869 110 R HN 0.524 nan 8.270 nan 0.000 0.440 111 E N 0.628 120.795 120.200 -0.055 0.000 2.150 111 E HA -0.123 4.232 4.350 0.007 0.000 0.193 111 E C 1.777 178.307 176.600 -0.117 0.000 0.985 111 E CA 1.297 57.641 56.400 -0.094 0.000 0.814 111 E CB 0.079 29.692 29.700 -0.145 0.000 0.752 111 E HN 0.429 nan 8.360 nan 0.000 0.466 112 K N 0.589 120.915 120.400 -0.123 0.000 2.103 112 K HA -0.038 4.287 4.320 0.007 0.000 0.204 112 K C 2.176 178.712 176.600 -0.106 0.000 1.052 112 K CA 0.459 56.672 56.287 -0.124 0.000 0.945 112 K CB -0.047 32.380 32.500 -0.121 0.000 0.722 112 K HN 0.110 nan 8.250 nan 0.000 0.443 113 L N 1.753 122.909 121.223 -0.112 0.000 2.083 113 L HA -0.209 4.135 4.340 0.007 0.000 0.209 113 L C 2.329 179.150 176.870 -0.081 0.000 1.083 113 L CA 1.809 56.577 54.840 -0.119 0.000 0.752 113 L CB -0.510 41.448 42.059 -0.168 0.000 0.899 113 L HN 0.320 nan 8.230 nan 0.000 0.433 114 Q N -0.424 119.339 119.800 -0.062 0.000 2.079 114 Q HA -0.156 4.188 4.340 0.007 0.000 0.200 114 Q C 2.157 178.127 176.000 -0.049 0.000 0.974 114 Q CA 1.804 57.580 55.803 -0.046 0.000 0.840 114 Q CB -0.011 28.707 28.738 -0.034 0.000 0.898 114 Q HN 0.581 nan 8.270 nan 0.000 0.430 115 A N 0.031 122.814 122.820 -0.061 0.000 1.933 115 A HA -0.155 4.169 4.320 0.007 0.000 0.218 115 A C 2.225 179.778 177.584 -0.051 0.000 1.175 115 A CA 1.749 53.752 52.037 -0.056 0.000 0.628 115 A CB -0.555 18.401 19.000 -0.074 0.000 0.814 115 A HN 0.437 nan 8.150 nan 0.000 0.444 116 S N -0.270 115.395 115.700 -0.059 0.000 2.355 116 S HA -0.076 4.398 4.470 0.007 0.000 0.222 116 S C 1.706 176.274 174.600 -0.054 0.000 1.031 116 S CA 1.307 59.474 58.200 -0.055 0.000 0.993 116 S CB -0.323 62.841 63.200 -0.059 0.000 0.859 116 S HN 0.348 nan 8.310 nan 0.000 0.453 117 L N 1.884 123.072 121.223 -0.057 0.000 2.141 117 L HA 0.082 4.426 4.340 0.007 0.000 0.209 117 L C 2.234 179.079 176.870 -0.041 0.000 1.094 117 L CA 1.507 56.314 54.840 -0.055 0.000 0.763 117 L CB -0.814 41.210 42.059 -0.059 0.000 0.908 117 L HN 0.238 nan 8.230 nan 0.000 0.437 118 K N -0.433 119.946 120.400 -0.036 0.000 2.148 118 K HA -0.102 4.222 4.320 0.007 0.000 0.204 118 K C 1.060 177.645 176.600 -0.024 0.000 1.050 118 K CA 1.047 57.319 56.287 -0.025 0.000 0.942 118 K CB 0.102 32.589 32.500 -0.021 0.000 0.724 118 K HN 0.346 nan 8.250 nan 0.000 0.446 119 N N 1.360 120.042 118.700 -0.029 0.000 2.276 119 N HA 0.018 4.762 4.740 0.007 0.000 0.212 119 N C -0.851 174.639 175.510 -0.034 0.000 1.127 119 N CA 0.146 53.180 53.050 -0.027 0.000 0.834 119 N CB 0.319 38.790 38.487 -0.027 0.000 1.014 119 N HN 0.207 nan 8.380 nan 0.000 0.491 120 N N 0.293 118.970 118.700 -0.039 0.000 2.735 120 N HA -0.167 4.578 4.740 0.007 0.000 0.248 120 N C -1.094 174.375 175.510 -0.067 0.000 1.083 120 N CA 0.442 53.464 53.050 -0.047 0.000 0.703 120 N CB -1.115 37.350 38.487 -0.037 0.000 1.005 120 N HN 0.309 nan 8.380 nan 0.000 0.550 121 L N -0.133 121.047 121.223 -0.072 0.000 2.344 121 L HA 0.416 4.760 4.340 0.007 0.000 0.272 121 L C 0.740 177.540 176.870 -0.117 0.000 1.035 121 L CA -0.768 54.016 54.840 -0.093 0.000 0.807 121 L CB 1.240 43.263 42.059 -0.060 0.000 1.237 121 L HN 0.014 nan 8.230 nan 0.000 0.442 122 K N 1.457 121.738 120.400 -0.199 0.000 2.143 122 K HA 0.674 4.998 4.320 0.007 0.000 0.272 122 K C -0.612 175.983 176.600 -0.009 0.000 1.001 122 K CA -0.471 55.703 56.287 -0.188 0.000 0.915 122 K CB 1.720 33.917 32.500 -0.504 0.000 1.047 122 K HN 0.665 nan 8.250 nan 0.000 0.458 123 A N 2.132 124.965 122.820 0.022 0.000 2.350 123 A HA 0.492 4.816 4.320 0.007 0.000 0.324 123 A C -0.837 176.772 177.584 0.041 0.000 1.118 123 A CA -0.724 51.338 52.037 0.042 0.000 0.783 123 A CB 1.288 20.253 19.000 -0.058 0.000 1.236 123 A HN 0.434 nan 8.150 nan 0.000 0.457 124 V N 3.470 123.415 119.914 0.052 0.000 2.293 124 V HA 0.291 4.415 4.120 0.007 0.000 0.275 124 V C -0.331 175.715 176.094 -0.081 0.000 1.021 124 V CA -0.350 61.940 62.300 -0.018 0.000 0.815 124 V CB 1.047 32.877 31.823 0.012 0.000 1.025 124 V HN 0.632 nan 8.190 nan 0.000 0.448 125 V N 4.449 124.301 119.914 -0.103 0.000 2.407 125 V HA 0.369 4.493 4.120 0.007 0.000 0.278 125 V C 0.212 176.299 176.094 -0.012 0.000 1.037 125 V CA -0.390 61.829 62.300 -0.136 0.000 0.900 125 V CB 1.358 32.950 31.823 -0.384 0.000 0.983 125 V HN 0.895 nan 8.190 nan 0.000 0.459 126 C N 5.922 125.217 119.300 -0.008 0.000 2.391 126 C HA 0.965 5.429 4.460 0.007 0.000 0.339 126 C C -0.229 174.846 174.990 0.141 0.000 1.205 126 C CA -0.716 58.266 59.018 -0.060 0.000 1.937 126 C CB 0.311 27.985 27.740 -0.109 0.000 2.341 126 C HN 0.908 nan 8.230 nan 0.000 0.516 127 F N -0.458 119.526 119.950 0.057 0.000 2.858 127 F HA 0.896 5.426 4.527 0.005 0.000 0.319 127 F C -0.260 175.591 175.800 0.085 0.000 1.166 127 F CA -0.252 57.809 58.000 0.101 0.000 0.899 127 F CB 0.966 40.080 39.000 0.189 0.000 1.332 127 F HN 1.056 nan 8.300 nan 0.000 0.461 128 G N 0.315 109.330 108.800 0.358 0.000 2.328 128 G HA2 0.458 4.422 3.960 0.007 0.000 0.299 128 G HA3 0.458 4.422 3.960 0.007 0.000 0.299 128 G C -2.454 172.587 174.900 0.235 0.000 1.435 128 G CA -0.562 44.693 45.100 0.259 0.000 0.865 128 G HN 1.075 nan 8.290 nan 0.000 0.601 129 E N -0.102 120.272 120.200 0.291 0.000 2.212 129 E HA 0.703 5.057 4.350 0.007 0.000 0.270 129 E C 0.514 177.230 176.600 0.195 0.000 0.956 129 E CA -0.101 56.431 56.400 0.220 0.000 0.825 129 E CB 1.711 31.542 29.700 0.218 0.000 1.167 129 E HN 0.949 nan 8.360 nan 0.000 0.400 130 S N 1.669 117.439 115.700 0.118 0.000 2.634 130 S HA 0.073 4.547 4.470 0.007 0.000 0.261 130 S C 1.198 175.897 174.600 0.164 0.000 1.271 130 S CA -0.445 57.809 58.200 0.089 0.000 0.985 130 S CB 0.600 63.824 63.200 0.040 0.000 0.968 130 S HN 0.592 nan 8.310 nan 0.000 0.568 131 L N 0.597 121.912 121.223 0.153 0.000 2.093 131 L HA 0.053 4.397 4.340 0.007 0.000 0.208 131 L C 2.554 179.471 176.870 0.078 0.000 1.085 131 L CA 2.097 57.044 54.840 0.177 0.000 0.755 131 L CB -1.030 41.119 42.059 0.150 0.000 0.904 131 L HN 0.998 nan 8.230 nan 0.000 0.435 132 E N -0.854 119.378 120.200 0.053 0.000 2.077 132 E HA -0.280 4.074 4.350 0.007 0.000 0.193 132 E C 2.020 178.629 176.600 0.015 0.000 0.989 132 E CA 1.511 57.927 56.400 0.028 0.000 0.800 132 E CB -0.102 29.612 29.700 0.024 0.000 0.746 132 E HN 0.713 nan 8.360 nan 0.000 0.452 133 Q N -0.141 119.674 119.800 0.025 0.000 2.172 133 Q HA -0.104 4.240 4.340 0.007 0.000 0.200 133 Q C 2.279 178.266 176.000 -0.021 0.000 0.964 133 Q CA 0.924 56.735 55.803 0.013 0.000 0.855 133 Q CB -0.098 28.663 28.738 0.037 0.000 0.918 133 Q HN 0.153 nan 8.270 nan 0.000 0.444 134 R N 1.245 121.717 120.500 -0.047 0.000 2.073 134 R HA -0.110 4.234 4.340 0.007 0.000 0.229 134 R C 1.641 177.856 176.300 -0.142 0.000 1.120 134 R CA 1.079 57.082 56.100 -0.163 0.000 0.967 134 R CB 0.143 30.216 30.300 -0.378 0.000 0.862 134 R HN 0.250 nan 8.270 nan 0.000 0.436 135 E N 0.129 120.277 120.200 -0.087 0.000 2.333 135 E HA -0.187 4.167 4.350 0.007 0.000 0.198 135 E C 1.001 177.571 176.600 -0.050 0.000 1.007 135 E CA 0.911 57.273 56.400 -0.063 0.000 0.845 135 E CB 0.191 29.875 29.700 -0.027 0.000 0.766 135 E HN 0.481 nan 8.360 nan 0.000 0.507 136 Q N 0.125 119.900 119.800 -0.043 0.000 2.204 136 Q HA 0.110 4.454 4.340 0.007 0.000 0.209 136 Q C -0.269 175.707 176.000 -0.040 0.000 0.861 136 Q CA -0.280 55.504 55.803 -0.032 0.000 0.971 136 Q CB 0.456 29.182 28.738 -0.019 0.000 1.095 136 Q HN 0.130 nan 8.270 nan 0.000 0.486 137 N N 1.419 120.083 118.700 -0.060 0.000 2.716 137 N HA -0.201 4.543 4.740 0.007 0.000 0.250 137 N C -0.227 175.255 175.510 -0.047 0.000 1.033 137 N CA 0.927 53.940 53.050 -0.063 0.000 0.727 137 N CB -0.319 38.136 38.487 -0.052 0.000 0.950 137 N HN 0.418 nan 8.380 nan 0.000 0.541 138 K N -0.988 119.388 120.400 -0.040 0.000 2.374 138 K HA 0.029 4.353 4.320 0.007 0.000 0.202 138 K C 1.857 178.450 176.600 -0.011 0.000 1.040 138 K CA 0.638 56.912 56.287 -0.022 0.000 1.085 138 K CB 0.381 32.875 32.500 -0.010 0.000 0.873 138 K HN 0.387 nan 8.250 nan 0.000 0.539 139 T N 0.524 115.065 114.554 -0.021 0.000 2.624 139 T HA -0.212 4.142 4.350 0.007 0.000 0.268 139 T C 1.857 176.569 174.700 0.020 0.000 1.041 139 T CA 1.326 63.434 62.100 0.014 0.000 1.159 139 T CB -0.326 68.537 68.868 -0.008 0.000 0.863 139 T HN 0.151 nan 8.240 nan 0.000 0.434 140 I N 1.305 121.868 120.570 -0.011 0.000 2.286 140 I HA -0.122 4.052 4.170 0.007 0.000 0.248 140 I C 2.889 178.993 176.117 -0.022 0.000 1.115 140 I CA 2.026 63.314 61.300 -0.020 0.000 1.392 140 I CB -0.540 37.441 38.000 -0.031 0.000 1.065 140 I HN 0.548 nan 8.210 nan 0.000 0.418 141 E N 1.070 121.259 120.200 -0.018 0.000 2.072 141 E HA -0.170 4.184 4.350 0.007 0.000 0.191 141 E C 2.279 178.869 176.600 -0.016 0.000 0.985 141 E CA 1.313 57.700 56.400 -0.022 0.000 0.801 141 E CB 0.189 29.878 29.700 -0.017 0.000 0.750 141 E HN 0.267 nan 8.360 nan 0.000 0.452 142 V N 1.557 121.476 119.914 0.008 0.000 2.358 142 V HA -0.228 3.896 4.120 0.007 0.000 0.246 142 V C 2.412 178.520 176.094 0.024 0.000 1.047 142 V CA 1.052 63.368 62.300 0.028 0.000 1.035 142 V CB -0.356 31.506 31.823 0.064 0.000 0.658 142 V HN 0.375 nan 8.190 nan 0.000 0.452 143 I N 0.450 121.041 120.570 0.034 0.000 2.226 143 I HA -0.187 3.988 4.170 0.007 0.000 0.245 143 I C 2.515 178.539 176.117 -0.154 0.000 1.100 143 I CA 1.879 63.180 61.300 0.002 0.000 1.374 143 I CB -1.678 36.353 38.000 0.052 0.000 1.057 143 I HN 0.321 nan 8.210 nan 0.000 0.413 144 T N 0.784 115.267 114.554 -0.118 0.000 2.915 144 T HA -0.145 4.209 4.350 0.007 0.000 0.269 144 T C 1.999 176.597 174.700 -0.170 0.000 1.071 144 T CA 0.983 62.990 62.100 -0.154 0.000 1.132 144 T CB 0.015 68.821 68.868 -0.102 0.000 0.878 144 T HN 0.164 nan 8.240 nan 0.000 0.479 145 K N 1.362 121.688 120.400 -0.122 0.000 2.062 145 K HA 0.007 4.331 4.320 0.007 0.000 0.205 145 K C 2.216 178.731 176.600 -0.142 0.000 1.051 145 K CA 1.213 57.437 56.287 -0.105 0.000 0.941 145 K CB -0.136 32.334 32.500 -0.051 0.000 0.719 145 K HN 0.431 nan 8.250 nan 0.000 0.440 146 Q N 0.068 119.778 119.800 -0.149 0.000 2.172 146 Q HA -0.059 4.285 4.340 0.007 0.000 0.200 146 Q C 2.081 177.836 176.000 -0.408 0.000 0.964 146 Q CA 1.093 56.807 55.803 -0.147 0.000 0.855 146 Q CB 0.141 28.863 28.738 -0.027 0.000 0.918 146 Q HN 0.054 nan 8.270 nan 0.000 0.444 147 V N 1.123 120.652 119.914 -0.643 0.000 2.488 147 V HA -0.170 3.954 4.120 0.007 0.000 0.246 147 V C 2.091 177.628 176.094 -0.928 0.000 1.046 147 V CA 1.283 62.964 62.300 -1.031 0.000 1.053 147 V CB -0.317 31.058 31.823 -0.746 0.000 0.679 147 V HN 0.212 nan 8.190 nan 0.000 0.458 148 K N 0.570 120.670 120.400 -0.500 0.000 2.209 148 K HA -0.068 4.256 4.320 0.007 0.000 0.204 148 K C 2.200 178.626 176.600 -0.289 0.000 1.048 148 K CA 1.360 57.450 56.287 -0.329 0.000 0.940 148 K CB -0.537 31.845 32.500 -0.197 0.000 0.729 148 K HN 0.476 nan 8.250 nan 0.000 0.451 149 A N 0.716 123.363 122.820 -0.288 0.000 2.070 149 A HA -0.142 4.182 4.320 0.007 0.000 0.220 149 A C 1.551 179.128 177.584 -0.011 0.000 1.159 149 A CA 1.511 53.485 52.037 -0.105 0.000 0.656 149 A CB -0.416 18.587 19.000 0.004 0.000 0.800 149 A HN 0.449 nan 8.150 nan 0.000 0.453 150 F N -4.977 114.939 119.950 -0.056 0.000 2.925 150 F HA 0.333 4.862 4.527 0.005 0.000 0.359 150 F C 1.139 176.909 175.800 -0.051 0.000 1.038 150 F CA 0.044 58.014 58.000 -0.049 0.000 1.130 150 F CB -0.280 38.693 39.000 -0.044 0.000 1.093 150 F HN -0.110 nan 8.300 nan 0.000 0.561 151 V N 3.258 123.002 119.914 -0.284 0.000 2.453 151 V HA -0.298 3.826 4.120 0.007 0.000 0.252 151 V C 2.174 178.287 176.094 0.032 0.000 1.068 151 V CA 2.974 65.221 62.300 -0.088 0.000 1.070 151 V CB -0.597 31.110 31.823 -0.192 0.000 0.664 151 V HN 0.641 nan 8.190 nan 0.000 0.461 152 D N -0.805 119.603 120.400 0.013 0.000 2.378 152 D HA -0.165 4.479 4.640 0.007 0.000 0.222 152 D C 1.731 178.053 176.300 0.036 0.000 0.980 152 D CA 1.011 55.031 54.000 0.034 0.000 0.907 152 D CB -0.186 40.623 40.800 0.014 0.000 0.899 152 D HN 0.547 nan 8.370 nan 0.000 0.527 153 L N 0.220 121.465 121.223 0.037 0.000 2.416 153 L HA 0.190 4.534 4.340 0.007 0.000 0.216 153 L C 1.291 178.131 176.870 -0.051 0.000 1.098 153 L CA -0.118 54.727 54.840 0.008 0.000 0.840 153 L CB -0.025 42.047 42.059 0.021 0.000 0.981 153 L HN -0.137 nan 8.230 nan 0.000 0.462 154 I N 2.786 123.288 120.570 -0.115 0.000 2.818 154 I HA -0.129 4.045 4.170 0.007 0.000 0.285 154 I C 0.809 176.731 176.117 -0.324 0.000 1.160 154 I CA -0.062 61.025 61.300 -0.355 0.000 1.370 154 I CB 0.171 37.713 38.000 -0.764 0.000 1.440 154 I HN 0.275 nan 8.210 nan 0.000 0.555 155 D N 4.151 124.441 120.400 -0.182 0.000 2.240 155 D HA -0.084 4.560 4.640 0.007 0.000 0.206 155 D C 0.699 176.991 176.300 -0.014 0.000 0.963 155 D CA 0.621 54.591 54.000 -0.050 0.000 0.863 155 D CB 0.033 40.819 40.800 -0.024 0.000 0.973 155 D HN 0.387 nan 8.370 nan 0.000 0.501 156 N N -0.157 118.478 118.700 -0.108 0.000 2.504 156 N HA 0.075 4.819 4.740 0.007 0.000 0.280 156 N C -0.974 174.486 175.510 -0.084 0.000 1.052 156 N CA -0.518 52.534 53.050 0.003 0.000 0.887 156 N CB 0.767 39.258 38.487 0.007 0.000 1.323 156 N HN -0.168 nan 8.380 nan 0.000 0.509 157 F N 1.302 121.269 119.950 0.028 0.000 2.802 157 F HA 0.101 4.632 4.527 0.007 0.000 0.302 157 F C 1.273 177.094 175.800 0.035 0.000 1.211 157 F CA 0.124 58.145 58.000 0.034 0.000 1.431 157 F CB 0.236 39.257 39.000 0.034 0.000 1.114 157 F HN 0.418 nan 8.300 nan 0.000 0.567 158 D N -1.151 119.326 120.400 0.127 0.000 2.422 158 D HA 0.018 4.662 4.640 0.007 0.000 0.218 158 D C 1.468 177.805 176.300 0.061 0.000 1.047 158 D CA 0.620 54.682 54.000 0.102 0.000 0.885 158 D CB -0.181 40.678 40.800 0.099 0.000 1.035 158 D HN 0.273 nan 8.370 nan 0.000 0.502 159 N N -0.306 118.400 118.700 0.010 0.000 2.412 159 N HA 0.043 4.787 4.740 0.007 0.000 0.184 159 N C -0.451 175.032 175.510 -0.045 0.000 1.101 159 N CA 0.100 53.135 53.050 -0.025 0.000 0.881 159 N CB 1.386 39.839 38.487 -0.056 0.000 0.969 159 N HN -0.107 nan 8.380 nan 0.000 0.459 160 V N 1.973 121.847 119.914 -0.066 0.000 2.444 160 V HA 0.385 4.509 4.120 0.007 0.000 0.294 160 V C -0.671 175.388 176.094 -0.057 0.000 1.022 160 V CA -0.730 61.522 62.300 -0.079 0.000 0.850 160 V CB 1.677 33.418 31.823 -0.135 0.000 0.992 160 V HN -0.026 nan 8.190 nan 0.000 0.426 161 I N 5.525 126.041 120.570 -0.090 0.000 2.441 161 I HA 0.486 4.660 4.170 0.007 0.000 0.295 161 I C -0.206 175.880 176.117 -0.052 0.000 0.994 161 I CA -0.187 61.027 61.300 -0.142 0.000 1.144 161 I CB 1.718 39.448 38.000 -0.450 0.000 1.314 161 I HN 0.380 nan 8.210 nan 0.000 0.445 162 L N 6.021 127.265 121.223 0.035 0.000 2.322 162 L HA 0.712 5.056 4.340 0.007 0.000 0.279 162 L C -0.785 176.086 176.870 0.002 0.000 1.036 162 L CA -0.930 53.993 54.840 0.139 0.000 0.807 162 L CB 1.548 43.810 42.059 0.339 0.000 1.226 162 L HN 0.225 nan 8.230 nan 0.000 0.433 163 V N 2.255 122.087 119.914 -0.137 0.000 2.483 163 V HA 0.240 4.364 4.120 0.007 0.000 0.297 163 V C -1.062 174.690 176.094 -0.570 0.000 1.027 163 V CA -0.703 61.459 62.300 -0.229 0.000 0.855 163 V CB 1.715 33.441 31.823 -0.162 0.000 0.995 163 V HN 0.473 nan 8.190 nan 0.000 0.424 164 Y N 4.085 124.056 120.300 -0.547 0.000 2.367 164 Y HA 0.506 5.060 4.550 0.006 0.000 0.342 164 Y C 0.238 175.925 175.900 -0.354 0.000 0.979 164 Y CA -0.808 56.935 58.100 -0.594 0.000 1.161 164 Y CB 1.012 39.282 38.460 -0.316 0.000 1.155 164 Y HN 0.704 nan 8.280 nan 0.000 0.503 165 E N 8.722 128.390 120.200 -0.887 0.000 2.092 165 E HA 0.254 4.608 4.350 0.007 0.000 0.271 165 E C -2.609 173.412 176.600 -0.965 0.000 0.919 165 E CA -2.263 53.647 56.400 -0.817 0.000 0.760 165 E CB 1.113 30.507 29.700 -0.511 0.000 1.106 165 E HN 0.465 nan 8.360 nan 0.000 0.408 166 P HA 0.076 nan 4.420 nan 0.000 0.238 166 P C 0.604 177.410 177.300 -0.823 0.000 1.794 166 P CA -0.009 62.603 63.100 -0.813 0.000 1.088 166 P CB 0.006 31.265 31.700 -0.735 0.000 1.923 167 L N 1.066 121.961 121.223 -0.546 0.000 2.043 167 L HA -0.174 4.170 4.340 0.007 0.000 0.212 167 L C 2.432 179.089 176.870 -0.356 0.000 1.075 167 L CA 1.630 56.147 54.840 -0.538 0.000 0.752 167 L CB -1.189 40.630 42.059 -0.401 0.000 0.891 167 L HN 0.403 nan 8.230 nan 0.000 0.432 168 W N 0.824 122.030 121.300 -0.158 0.000 2.341 168 W HA -0.142 4.520 4.660 0.003 0.000 0.283 168 W C 1.685 178.160 176.519 -0.073 0.000 1.215 168 W CA 0.909 58.204 57.345 -0.084 0.000 1.211 168 W CB -0.840 28.606 29.460 -0.024 0.000 1.131 168 W HN 0.190 nan 8.180 nan 0.000 0.552 169 A N 0.415 122.726 122.820 -0.848 0.000 2.430 169 A HA 0.368 4.692 4.320 0.007 0.000 0.243 169 A C 0.487 177.792 177.584 -0.465 0.000 1.254 169 A CA -0.305 51.277 52.037 -0.759 0.000 0.914 169 A CB -0.405 17.769 19.000 -1.376 0.000 0.998 169 A HN 0.183 nan 8.150 nan 0.000 0.515 170 I N 0.125 120.439 120.570 -0.427 0.000 2.328 170 I HA 0.428 4.602 4.170 0.007 0.000 0.287 170 I C 1.348 177.349 176.117 -0.194 0.000 1.012 170 I CA 0.298 61.404 61.300 -0.323 0.000 1.195 170 I CB 1.117 38.836 38.000 -0.469 0.000 1.350 170 I HN 0.379 nan 8.210 nan 0.000 0.464 171 G N 4.116 112.855 108.800 -0.103 0.000 2.212 171 G HA2 -0.359 3.605 3.960 0.007 0.000 0.266 171 G HA3 -0.359 3.605 3.960 0.007 0.000 0.266 171 G C 0.916 175.798 174.900 -0.029 0.000 0.978 171 G CA 0.860 45.936 45.100 -0.040 0.000 0.632 171 G HN 0.648 nan 8.290 nan 0.000 0.537 172 T N -1.581 112.946 114.554 -0.045 0.000 3.100 172 T HA 0.418 4.772 4.350 0.007 0.000 0.253 172 T C 2.235 176.939 174.700 0.007 0.000 1.118 172 T CA 1.356 63.451 62.100 -0.008 0.000 1.058 172 T CB 0.182 69.058 68.868 0.012 0.000 0.953 172 T HN 2.212 nan 8.240 nan 0.000 0.515 173 G N 1.529 110.325 108.800 -0.006 0.000 2.198 173 G HA2 -0.187 3.777 3.960 0.007 0.000 0.257 173 G HA3 -0.187 3.777 3.960 0.007 0.000 0.257 173 G C -0.167 174.746 174.900 0.021 0.000 1.042 173 G CA -0.023 45.081 45.100 0.007 0.000 0.791 173 G HN 0.580 nan 8.290 nan 0.000 0.502 174 K N -0.442 119.969 120.400 0.019 0.000 2.350 174 K HA 0.814 5.138 4.320 0.007 0.000 0.241 174 K C -0.100 176.507 176.600 0.012 0.000 0.994 174 K CA -0.452 55.873 56.287 0.063 0.000 0.839 174 K CB 1.847 34.438 32.500 0.153 0.000 1.244 174 K HN 0.116 nan 8.250 nan 0.000 0.443 175 T N 0.174 114.762 114.554 0.057 0.000 2.916 175 T HA 0.643 4.997 4.350 0.007 0.000 0.292 175 T C -0.998 173.740 174.700 0.064 0.000 1.055 175 T CA -0.714 61.393 62.100 0.011 0.000 1.009 175 T CB 1.889 70.776 68.868 0.031 0.000 1.118 175 T HN 0.582 nan 8.240 nan 0.000 0.497 176 A N 1.966 124.786 122.820 0.001 0.000 2.304 176 A HA 0.727 5.051 4.320 0.007 0.000 0.323 176 A C 0.472 178.112 177.584 0.093 0.000 1.195 176 A CA -0.762 51.346 52.037 0.119 0.000 0.826 176 A CB 0.397 19.415 19.000 0.029 0.000 1.184 176 A HN 0.863 nan 8.150 nan 0.000 0.496 177 T N 0.680 115.311 114.554 0.128 0.000 2.909 177 T HA 0.497 4.851 4.350 0.007 0.000 0.286 177 T C -1.852 172.845 174.700 -0.005 0.000 1.002 177 T CA -1.764 60.364 62.100 0.047 0.000 1.074 177 T CB 1.195 70.096 68.868 0.056 0.000 0.984 177 T HN 0.300 nan 8.240 nan 0.000 0.495 178 P HA -0.142 nan 4.420 nan 0.000 0.217 178 P C 1.344 178.598 177.300 -0.076 0.000 1.148 178 P CA 0.981 64.004 63.100 -0.130 0.000 0.834 178 P CB 0.186 31.823 31.700 -0.105 0.000 0.783 179 E N 0.355 120.541 120.200 -0.023 0.000 2.077 179 E HA -0.192 4.162 4.350 0.007 0.000 0.193 179 E C 2.104 178.722 176.600 0.030 0.000 0.989 179 E CA 1.487 57.887 56.400 -0.000 0.000 0.800 179 E CB -0.807 28.899 29.700 0.009 0.000 0.746 179 E HN 0.309 nan 8.360 nan 0.000 0.452 180 Q N -0.949 118.895 119.800 0.073 0.000 2.369 180 Q HA 0.027 4.371 4.340 0.007 0.000 0.206 180 Q C 1.836 177.954 176.000 0.197 0.000 0.963 180 Q CA 0.933 56.819 55.803 0.138 0.000 0.894 180 Q CB 0.089 28.966 28.738 0.231 0.000 0.965 180 Q HN 0.305 nan 8.270 nan 0.000 0.475 181 A N 0.687 123.590 122.820 0.139 0.000 1.878 181 A HA -0.177 4.147 4.320 0.007 0.000 0.213 181 A C 2.024 179.671 177.584 0.106 0.000 1.192 181 A CA 1.115 53.261 52.037 0.181 0.000 0.619 181 A CB -0.380 18.558 19.000 -0.104 0.000 0.837 181 A HN 0.213 nan 8.150 nan 0.000 0.446 182 Q N 0.486 120.270 119.800 -0.027 0.000 2.152 182 Q HA -0.133 4.211 4.340 0.007 0.000 0.206 182 Q C 1.735 177.766 176.000 0.051 0.000 0.985 182 Q CA 1.879 57.663 55.803 -0.032 0.000 0.863 182 Q CB -0.714 27.997 28.738 -0.045 0.000 0.904 182 Q HN 0.644 nan 8.270 nan 0.000 0.422 183 L N -0.883 120.369 121.223 0.048 0.000 2.017 183 L HA -0.169 4.175 4.340 0.007 0.000 0.208 183 L C 2.299 179.187 176.870 0.029 0.000 1.073 183 L CA 1.220 56.081 54.840 0.035 0.000 0.745 183 L CB -0.534 41.539 42.059 0.023 0.000 0.894 183 L HN 0.150 nan 8.230 nan 0.000 0.432 184 V N -1.140 118.787 119.914 0.023 0.000 2.358 184 V HA -0.277 3.847 4.120 0.007 0.000 0.246 184 V C 2.388 178.445 176.094 -0.061 0.000 1.047 184 V CA 1.503 63.742 62.300 -0.102 0.000 1.035 184 V CB -0.830 30.762 31.823 -0.384 0.000 0.658 184 V HN 0.463 nan 8.190 nan 0.000 0.452 185 H N 0.256 119.276 119.070 -0.083 0.000 2.319 185 H HA -0.199 4.361 4.556 0.007 0.000 0.299 185 H C 2.474 177.810 175.328 0.012 0.000 1.092 185 H CA 2.001 58.049 56.048 -0.001 0.000 1.302 185 H CB 0.113 29.906 29.762 0.051 0.000 1.373 185 H HN 0.354 nan 8.280 nan 0.000 0.497 186 K N 0.908 121.387 120.400 0.132 0.000 2.063 186 K HA -0.206 4.118 4.320 0.007 0.000 0.208 186 K C 2.130 178.750 176.600 0.033 0.000 1.048 186 K CA 1.667 57.996 56.287 0.070 0.000 0.928 186 K CB 0.111 32.639 32.500 0.046 0.000 0.713 186 K HN 0.067 nan 8.250 nan 0.000 0.442 187 E N 0.849 121.056 120.200 0.012 0.000 2.072 187 E HA -0.112 4.242 4.350 0.007 0.000 0.191 187 E C 1.810 178.400 176.600 -0.016 0.000 0.985 187 E CA 1.166 57.559 56.400 -0.012 0.000 0.801 187 E CB -0.085 29.596 29.700 -0.031 0.000 0.750 187 E HN 0.356 nan 8.360 nan 0.000 0.452 188 I N -0.018 120.544 120.570 -0.013 0.000 2.226 188 I HA -0.262 3.912 4.170 0.007 0.000 0.245 188 I C 2.634 178.760 176.117 0.016 0.000 1.100 188 I CA 1.158 62.458 61.300 0.000 0.000 1.374 188 I CB -0.234 37.795 38.000 0.047 0.000 1.057 188 I HN 0.067 nan 8.210 nan 0.000 0.413 189 R N 1.141 121.662 120.500 0.036 0.000 2.152 189 R HA -0.209 4.135 4.340 0.007 0.000 0.232 189 R C 2.294 178.602 176.300 0.013 0.000 1.117 189 R CA 1.385 57.510 56.100 0.041 0.000 0.981 189 R CB -0.066 30.269 30.300 0.057 0.000 0.870 189 R HN 0.253 nan 8.270 nan 0.000 0.451 190 K N 0.442 120.843 120.400 0.002 0.000 2.103 190 K HA -0.079 4.245 4.320 0.007 0.000 0.204 190 K C 1.933 178.519 176.600 -0.024 0.000 1.052 190 K CA 1.132 57.412 56.287 -0.012 0.000 0.945 190 K CB -0.003 32.488 32.500 -0.014 0.000 0.722 190 K HN 0.169 nan 8.250 nan 0.000 0.443 191 I N 0.808 121.359 120.570 -0.031 0.000 2.286 191 I HA -0.252 3.922 4.170 0.007 0.000 0.248 191 I C 2.062 178.153 176.117 -0.042 0.000 1.115 191 I CA 0.820 62.090 61.300 -0.050 0.000 1.392 191 I CB -0.022 37.930 38.000 -0.081 0.000 1.065 191 I HN -0.008 nan 8.210 nan 0.000 0.418 192 V N 0.836 120.739 119.914 -0.018 0.000 2.453 192 V HA -0.255 3.869 4.120 0.007 0.000 0.247 192 V C 2.479 178.557 176.094 -0.027 0.000 1.048 192 V CA 1.702 64.007 62.300 0.009 0.000 1.049 192 V CB -0.624 31.239 31.823 0.065 0.000 0.672 192 V HN 0.413 nan 8.190 nan 0.000 0.457 193 K N 0.164 120.543 120.400 -0.036 0.000 2.057 193 K HA -0.216 4.108 4.320 0.007 0.000 0.207 193 K C 1.725 178.294 176.600 -0.051 0.000 1.049 193 K CA 1.918 58.173 56.287 -0.054 0.000 0.931 193 K CB -0.178 32.298 32.500 -0.040 0.000 0.714 193 K HN 0.406 nan 8.250 nan 0.000 0.440 194 D N -0.495 119.881 120.400 -0.040 0.000 2.269 194 D HA -0.098 4.547 4.640 0.007 0.000 0.208 194 D C 1.561 177.839 176.300 -0.036 0.000 0.963 194 D CA 1.198 55.175 54.000 -0.037 0.000 0.864 194 D CB 0.229 41.008 40.800 -0.035 0.000 0.936 194 D HN 0.321 nan 8.370 nan 0.000 0.505 195 T N -2.068 112.465 114.554 -0.034 0.000 3.044 195 T HA 0.107 4.461 4.350 0.007 0.000 0.260 195 T C 1.419 176.115 174.700 -0.007 0.000 1.019 195 T CA 0.130 62.214 62.100 -0.025 0.000 0.921 195 T CB -0.105 68.742 68.868 -0.036 0.000 1.053 195 T HN 0.099 nan 8.240 nan 0.000 0.533 196 C N -0.077 119.210 119.300 -0.023 0.000 3.484 196 C HA 0.748 5.212 4.460 0.007 0.000 0.543 196 C C 1.234 176.155 174.990 -0.115 0.000 1.395 196 C CA 0.045 59.042 59.018 -0.034 0.000 2.412 196 C CB 0.268 28.002 27.740 -0.011 0.000 3.532 196 C HN 0.817 nan 8.230 nan 0.000 0.584 197 G N 0.494 109.219 108.800 -0.125 0.000 2.340 197 G HA2 0.067 4.031 3.960 0.007 0.000 0.527 197 G HA3 0.067 4.031 3.960 0.007 0.000 0.527 197 G C -0.071 174.744 174.900 -0.141 0.000 1.381 197 G CA 0.263 45.288 45.100 -0.126 0.000 1.001 197 G HN 0.159 nan 8.290 nan 0.000 0.626 198 E N -0.146 119.991 120.200 -0.105 0.000 2.046 198 E HA -0.049 4.305 4.350 0.007 0.000 0.190 198 E C 2.214 178.747 176.600 -0.112 0.000 0.982 198 E CA 1.127 57.473 56.400 -0.090 0.000 0.800 198 E CB -0.128 29.537 29.700 -0.058 0.000 0.756 198 E HN 0.441 nan 8.360 nan 0.000 0.449 199 K N -0.010 120.318 120.400 -0.121 0.000 2.103 199 K HA -0.217 4.107 4.320 0.007 0.000 0.207 199 K C 2.195 178.678 176.600 -0.196 0.000 1.048 199 K CA 1.606 57.821 56.287 -0.121 0.000 0.930 199 K CB 0.070 32.511 32.500 -0.098 0.000 0.716 199 K HN 0.092 nan 8.250 nan 0.000 0.444 200 Q N -0.167 119.414 119.800 -0.366 0.000 2.046 200 Q HA -0.064 4.280 4.340 0.007 0.000 0.200 200 Q C 1.949 177.705 176.000 -0.407 0.000 0.975 200 Q CA 1.766 57.124 55.803 -0.741 0.000 0.836 200 Q CB -0.419 27.442 28.738 -1.461 0.000 0.896 200 Q HN 0.340 nan 8.270 nan 0.000 0.428 201 A N 0.736 123.411 122.820 -0.242 0.000 1.940 201 A HA -0.225 4.099 4.320 0.007 0.000 0.219 201 A C 1.624 179.200 177.584 -0.013 0.000 1.176 201 A CA 1.835 53.828 52.037 -0.074 0.000 0.631 201 A CB -0.738 18.228 19.000 -0.055 0.000 0.814 201 A HN 0.511 nan 8.150 nan 0.000 0.446 202 N N -0.575 118.105 118.700 -0.033 0.000 2.467 202 N HA -0.073 4.671 4.740 0.007 0.000 0.184 202 N C 1.615 177.140 175.510 0.025 0.000 1.106 202 N CA 0.814 53.865 53.050 0.002 0.000 0.892 202 N CB 0.019 38.499 38.487 -0.011 0.000 0.969 202 N HN 0.848 nan 8.380 nan 0.000 0.454 203 Q N 0.045 119.863 119.800 0.030 0.000 2.317 203 Q HA 0.194 4.538 4.340 0.007 0.000 0.220 203 Q C 0.510 176.587 176.000 0.128 0.000 0.873 203 Q CA -0.044 55.802 55.803 0.071 0.000 0.936 203 Q CB 0.583 29.362 28.738 0.068 0.000 1.105 203 Q HN 0.274 nan 8.270 nan 0.000 0.520 204 I N 2.653 123.319 120.570 0.161 0.000 2.395 204 I HA 0.231 4.405 4.170 0.007 0.000 0.289 204 I C -0.562 175.642 176.117 0.145 0.000 1.023 204 I CA -0.779 60.641 61.300 0.200 0.000 1.350 204 I CB 0.782 38.969 38.000 0.312 0.000 1.409 204 I HN 0.086 nan 8.210 nan 0.000 0.507 205 R N 7.222 127.788 120.500 0.111 0.000 2.410 205 R HA 0.556 4.900 4.340 0.007 0.000 0.288 205 R C -0.954 175.402 176.300 0.092 0.000 1.051 205 R CA -0.073 56.087 56.100 0.101 0.000 1.021 205 R CB 0.786 31.125 30.300 0.066 0.000 1.032 205 R HN 0.518 nan 8.270 nan 0.000 0.481 206 I N 4.733 125.385 120.570 0.137 0.000 2.448 206 I HA 0.258 4.432 4.170 0.007 0.000 0.281 206 I C -0.590 175.666 176.117 0.231 0.000 1.027 206 I CA -0.550 60.829 61.300 0.131 0.000 1.111 206 I CB 0.913 38.974 38.000 0.102 0.000 1.236 206 I HN 0.269 nan 8.210 nan 0.000 0.452 207 L N 5.007 126.329 121.223 0.165 0.000 2.375 207 L HA 0.365 4.709 4.340 0.007 0.000 0.271 207 L C -0.399 176.706 176.870 0.391 0.000 1.107 207 L CA -0.821 54.158 54.840 0.232 0.000 0.806 207 L CB 0.496 42.645 42.059 0.151 0.000 1.146 207 L HN 0.431 nan 8.230 nan 0.000 0.447 208 Y N 0.838 121.329 120.300 0.319 0.000 2.359 208 Y HA 0.421 4.975 4.550 0.007 0.000 0.334 208 Y C 0.728 176.757 175.900 0.215 0.000 1.058 208 Y CA -0.895 57.414 58.100 0.347 0.000 1.244 208 Y CB 1.436 40.059 38.460 0.271 0.000 1.187 208 Y HN 0.574 nan 8.280 nan 0.000 0.510 209 G N 4.353 112.838 108.800 -0.525 0.000 4.222 209 G HA2 0.425 4.389 3.960 0.007 0.000 0.301 209 G HA3 0.425 4.389 3.960 0.007 0.000 0.301 209 G C 0.194 174.652 174.900 -0.738 0.000 1.171 209 G CA 0.076 44.886 45.100 -0.484 0.000 0.937 209 G HN 1.026 nan 8.290 nan 0.000 0.557 210 G N -0.137 107.852 108.800 -1.352 0.000 2.671 210 G HA2 0.453 4.417 3.960 0.007 0.000 0.275 210 G HA3 0.453 4.417 3.960 0.007 0.000 0.275 210 G C -0.040 174.688 174.900 -0.286 0.000 1.368 210 G CA -0.412 44.198 45.100 -0.817 0.000 1.044 210 G HN 0.176 nan 8.290 nan 0.000 0.543 211 S N -0.443 115.200 115.700 -0.095 0.000 2.466 211 S HA 0.312 4.786 4.470 0.007 0.000 0.286 211 S C -0.106 174.523 174.600 0.049 0.000 1.221 211 S CA -0.192 57.999 58.200 -0.016 0.000 1.091 211 S CB 0.485 63.673 63.200 -0.019 0.000 0.956 211 S HN 0.414 nan 8.310 nan 0.000 0.501 212 V N 5.238 125.152 119.914 0.001 0.000 2.448 212 V HA 0.488 4.612 4.120 0.007 0.000 0.295 212 V C -0.047 175.991 176.094 -0.094 0.000 1.025 212 V CA -0.893 61.362 62.300 -0.075 0.000 0.859 212 V CB 1.485 33.174 31.823 -0.223 0.000 0.988 212 V HN 0.965 nan 8.190 nan 0.000 0.431 213 N N 1.695 120.333 118.700 -0.103 0.000 3.167 213 N HA 0.359 5.103 4.740 0.007 0.000 0.323 213 N C 0.886 176.338 175.510 -0.098 0.000 1.478 213 N CA -0.101 52.909 53.050 -0.066 0.000 0.753 213 N CB 0.778 39.248 38.487 -0.027 0.000 1.721 213 N HN 0.427 nan 8.380 nan 0.000 0.618 214 T N -3.778 110.743 114.554 -0.055 0.000 3.035 214 T HA 0.035 4.389 4.350 0.007 0.000 0.268 214 T C 0.714 175.384 174.700 -0.049 0.000 1.109 214 T CA 0.798 62.864 62.100 -0.057 0.000 1.119 214 T CB -0.257 68.596 68.868 -0.025 0.000 0.900 214 T HN 0.411 nan 8.240 nan 0.000 0.503 215 E N 2.387 122.563 120.200 -0.040 0.000 2.170 215 E HA -0.001 4.353 4.350 0.007 0.000 0.191 215 E C 1.745 178.324 176.600 -0.036 0.000 0.981 215 E CA 0.970 57.352 56.400 -0.030 0.000 0.830 215 E CB -0.208 29.481 29.700 -0.019 0.000 0.775 215 E HN 0.829 nan 8.360 nan 0.000 0.470 216 N N 0.197 118.866 118.700 -0.052 0.000 2.184 216 N HA -0.060 4.684 4.740 0.007 0.000 0.206 216 N C 1.756 177.225 175.510 -0.069 0.000 1.151 216 N CA 0.551 53.570 53.050 -0.052 0.000 0.878 216 N CB -0.926 37.533 38.487 -0.046 0.000 1.014 216 N HN 0.162 nan 8.380 nan 0.000 0.512 217 C N -1.253 117.977 119.300 -0.115 0.000 2.422 217 C HA 0.105 4.569 4.460 0.007 0.000 0.279 217 C C 2.394 177.404 174.990 0.033 0.000 1.305 217 C CA 0.583 59.507 59.018 -0.158 0.000 1.757 217 C CB -1.428 26.128 27.740 -0.307 0.000 1.962 217 C HN 0.371 nan 8.230 nan 0.000 0.499 218 S N 1.541 117.245 115.700 0.007 0.000 2.387 218 S HA -0.091 4.383 4.470 0.007 0.000 0.226 218 S C 2.184 176.795 174.600 0.018 0.000 1.026 218 S CA 1.660 59.875 58.200 0.025 0.000 0.972 218 S CB -0.337 62.867 63.200 0.006 0.000 0.814 218 S HN 0.809 nan 8.310 nan 0.000 0.477 219 S N 1.949 117.649 115.700 -0.001 0.000 2.368 219 S HA 0.042 4.517 4.470 0.007 0.000 0.224 219 S C 1.818 176.400 174.600 -0.030 0.000 1.029 219 S CA 0.902 59.091 58.200 -0.018 0.000 0.988 219 S CB -0.416 62.766 63.200 -0.031 0.000 0.838 219 S HN 0.349 nan 8.310 nan 0.000 0.462 220 L N 0.480 121.693 121.223 -0.016 0.000 2.027 220 L HA -0.057 4.287 4.340 0.007 0.000 0.206 220 L C 2.342 179.187 176.870 -0.041 0.000 1.074 220 L CA 0.857 55.674 54.840 -0.037 0.000 0.745 220 L CB -0.479 41.609 42.059 0.048 0.000 0.898 220 L HN 0.242 nan 8.230 nan 0.000 0.433 221 I N -0.063 120.515 120.570 0.012 0.000 2.454 221 I HA -0.268 3.906 4.170 0.007 0.000 0.254 221 I C 2.306 178.337 176.117 -0.144 0.000 1.156 221 I CA 1.508 62.687 61.300 -0.202 0.000 1.433 221 I CB -0.285 37.570 38.000 -0.242 0.000 1.082 221 I HN 0.272 nan 8.210 nan 0.000 0.432 222 Q N -0.053 119.718 119.800 -0.048 0.000 2.515 222 Q HA -0.047 4.298 4.340 0.007 0.000 0.212 222 Q C 0.127 176.120 176.000 -0.011 0.000 0.970 222 Q CA 0.179 55.979 55.803 -0.005 0.000 0.941 222 Q CB 0.003 28.744 28.738 0.005 0.000 0.998 222 Q HN 0.462 nan 8.270 nan 0.000 0.518 223 Q N 0.697 120.468 119.800 -0.048 0.000 2.288 223 Q HA -0.012 4.332 4.340 0.007 0.000 0.258 223 Q C 0.425 176.413 176.000 -0.019 0.000 0.957 223 Q CA 0.194 55.968 55.803 -0.048 0.000 0.919 223 Q CB 1.270 29.947 28.738 -0.103 0.000 1.185 223 Q HN 0.310 nan 8.270 nan 0.000 0.408 224 E N 2.652 122.860 120.200 0.012 0.000 2.187 224 E HA -0.236 4.118 4.350 0.007 0.000 0.199 224 E C -0.054 176.583 176.600 0.061 0.000 1.004 224 E CA 1.340 57.767 56.400 0.045 0.000 0.813 224 E CB 0.434 30.157 29.700 0.038 0.000 0.736 224 E HN 0.507 nan 8.360 nan 0.000 0.468 225 D N -0.328 120.098 120.400 0.043 0.000 2.349 225 D HA 0.116 4.760 4.640 0.007 0.000 0.214 225 D C -0.051 176.322 176.300 0.121 0.000 1.063 225 D CA 0.150 54.209 54.000 0.100 0.000 0.847 225 D CB 0.461 41.338 40.800 0.129 0.000 0.933 225 D HN 0.218 nan 8.370 nan 0.000 0.513 226 I N 1.872 122.412 120.570 -0.048 0.000 2.306 226 I HA 0.073 4.247 4.170 0.007 0.000 0.288 226 I C 0.108 176.163 176.117 -0.103 0.000 1.036 226 I CA -0.345 60.856 61.300 -0.164 0.000 1.221 226 I CB 1.271 39.057 38.000 -0.357 0.000 1.385 226 I HN -0.351 nan 8.210 nan 0.000 0.472 227 D N 5.934 126.338 120.400 0.007 0.000 2.395 227 D HA 0.326 4.970 4.640 0.007 0.000 0.226 227 D C 0.825 176.976 176.300 -0.249 0.000 1.146 227 D CA 0.351 54.348 54.000 -0.005 0.000 0.830 227 D CB 0.757 41.671 40.800 0.189 0.000 0.958 227 D HN 0.821 nan 8.370 nan 0.000 0.501 228 G N 0.051 108.516 108.800 -0.558 0.000 2.280 228 G HA2 0.172 4.136 3.960 0.007 0.000 0.277 228 G HA3 0.172 4.136 3.960 0.007 0.000 0.277 228 G C -1.362 173.052 174.900 -0.811 0.000 1.288 228 G CA -0.939 43.584 45.100 -0.961 0.000 1.075 228 G HN 0.092 nan 8.290 nan 0.000 0.480 229 F N -1.929 118.103 119.950 0.137 0.000 2.711 229 F HA 0.806 5.337 4.527 0.006 0.000 0.313 229 F C -0.722 175.182 175.800 0.174 0.000 1.141 229 F CA -1.276 56.820 58.000 0.160 0.000 0.941 229 F CB 1.677 40.765 39.000 0.147 0.000 1.349 229 F HN 0.651 nan 8.300 nan 0.000 0.464 230 L N 2.462 123.895 121.223 0.350 0.000 2.366 230 L HA 0.711 5.055 4.340 0.007 0.000 0.266 230 L C -1.260 175.722 176.870 0.186 0.000 1.010 230 L CA -0.545 54.432 54.840 0.229 0.000 0.879 230 L CB 0.914 43.039 42.059 0.109 0.000 1.228 230 L HN 0.477 nan 8.230 nan 0.000 0.439 231 V N 5.214 125.264 119.914 0.227 0.000 2.461 231 V HA 0.598 4.722 4.120 0.007 0.000 0.275 231 V C 1.048 177.210 176.094 0.115 0.000 1.047 231 V CA 0.247 62.650 62.300 0.172 0.000 0.955 231 V CB 0.616 32.614 31.823 0.291 0.000 0.988 231 V HN 0.823 nan 8.190 nan 0.000 0.471 232 G N 2.663 111.519 108.800 0.093 0.000 2.964 232 G HA2 -0.004 3.960 3.960 0.007 0.000 0.191 232 G HA3 -0.004 3.960 3.960 0.007 0.000 0.191 232 G C 1.067 176.024 174.900 0.094 0.000 1.978 232 G CA 0.284 45.439 45.100 0.090 0.000 0.861 232 G HN 0.615 nan 8.290 nan 0.000 0.584 233 N N 0.740 119.485 118.700 0.074 0.000 2.036 233 N HA -0.256 4.488 4.740 0.007 0.000 0.199 233 N C 2.417 177.969 175.510 0.069 0.000 1.036 233 N CA 1.624 54.710 53.050 0.059 0.000 0.870 233 N CB -0.237 38.276 38.487 0.043 0.000 1.055 233 N HN 0.318 nan 8.380 nan 0.000 0.436 234 A N 0.625 123.497 122.820 0.085 0.000 2.131 234 A HA -0.136 4.188 4.320 0.007 0.000 0.220 234 A C 2.161 179.863 177.584 0.197 0.000 1.158 234 A CA 1.812 53.926 52.037 0.128 0.000 0.665 234 A CB -0.472 18.602 19.000 0.123 0.000 0.795 234 A HN 0.542 nan 8.150 nan 0.000 0.460 235 S N -1.457 114.305 115.700 0.102 0.000 2.562 235 S HA 0.115 4.589 4.470 0.007 0.000 0.221 235 S C 1.116 175.779 174.600 0.104 0.000 0.975 235 S CA 0.423 58.525 58.200 -0.165 0.000 0.918 235 S CB -0.145 62.856 63.200 -0.331 0.000 0.772 235 S HN 0.195 nan 8.310 nan 0.000 0.531 236 L N 1.108 122.359 121.223 0.045 0.000 2.591 236 L HA 0.448 4.792 4.340 0.007 0.000 0.228 236 L C 0.397 177.217 176.870 -0.084 0.000 1.133 236 L CA 0.666 55.416 54.840 -0.149 0.000 0.880 236 L CB -0.839 41.135 42.059 -0.142 0.000 1.033 236 L HN 0.302 nan 8.230 nan 0.000 0.450 237 K N -0.735 119.711 120.400 0.077 0.000 2.267 237 K HA 0.284 4.608 4.320 0.007 0.000 0.246 237 K C 0.640 177.393 176.600 0.256 0.000 0.954 237 K CA -0.592 55.758 56.287 0.104 0.000 0.824 237 K CB 1.664 34.224 32.500 0.099 0.000 1.167 237 K HN -0.113 nan 8.250 nan 0.000 0.431 238 E N 0.411 120.723 120.200 0.188 0.000 2.204 238 E HA -0.163 4.191 4.350 0.007 0.000 0.195 238 E C 1.375 178.154 176.600 0.297 0.000 0.990 238 E CA 1.393 57.958 56.400 0.274 0.000 0.821 238 E CB 0.000 29.783 29.700 0.138 0.000 0.750 238 E HN 0.604 nan 8.360 nan 0.000 0.477 239 S N 0.659 116.485 115.700 0.210 0.000 2.537 239 S HA -0.149 4.325 4.470 0.007 0.000 0.240 239 S C 1.628 176.326 174.600 0.162 0.000 0.981 239 S CA 0.219 58.508 58.200 0.148 0.000 0.948 239 S CB -0.455 62.804 63.200 0.099 0.000 0.759 239 S HN 0.315 nan 8.310 nan 0.000 0.531 240 F N 3.459 123.473 119.950 0.106 0.000 2.333 240 F HA -0.069 4.462 4.527 0.007 0.000 0.300 240 F C 2.041 177.802 175.800 -0.065 0.000 1.083 240 F CA 1.041 59.058 58.000 0.028 0.000 1.395 240 F CB -0.385 38.665 39.000 0.083 0.000 1.056 240 F HN 0.203 nan 8.300 nan 0.000 0.529 241 V N -2.588 117.287 119.914 -0.064 0.000 2.759 241 V HA -0.182 3.942 4.120 0.007 0.000 0.256 241 V C 1.874 177.866 176.094 -0.169 0.000 1.080 241 V CA 2.072 64.288 62.300 -0.141 0.000 1.101 241 V CB -0.785 31.079 31.823 0.069 0.000 0.698 241 V HN 0.153 nan 8.190 nan 0.000 0.477 242 D N 0.828 121.158 120.400 -0.117 0.000 2.149 242 D HA 0.055 4.699 4.640 0.007 0.000 0.201 242 D C 2.090 178.294 176.300 -0.160 0.000 0.972 242 D CA 1.509 55.450 54.000 -0.099 0.000 0.835 242 D CB -0.072 40.701 40.800 -0.045 0.000 0.966 242 D HN 0.511 nan 8.370 nan 0.000 0.476 243 I N 0.739 121.154 120.570 -0.259 0.000 2.493 243 I HA -0.155 4.019 4.170 0.007 0.000 0.254 243 I C 2.109 178.062 176.117 -0.272 0.000 1.160 243 I CA 0.576 61.703 61.300 -0.287 0.000 1.445 243 I CB -0.001 37.776 38.000 -0.372 0.000 1.086 243 I HN -0.038 nan 8.210 nan 0.000 0.433 244 I N 0.362 120.673 120.570 -0.432 0.000 2.584 244 I HA -0.176 3.998 4.170 0.007 0.000 0.255 244 I C 2.288 178.268 176.117 -0.229 0.000 1.145 244 I CA 0.976 62.045 61.300 -0.384 0.000 1.462 244 I CB -0.306 37.376 38.000 -0.530 0.000 1.102 244 I HN 0.091 nan 8.210 nan 0.000 0.433 245 K N 1.096 121.393 120.400 -0.171 0.000 2.097 245 K HA -0.126 4.199 4.320 0.007 0.000 0.205 245 K C 2.270 178.842 176.600 -0.046 0.000 1.050 245 K CA 1.732 57.965 56.287 -0.090 0.000 0.938 245 K CB -0.184 32.282 32.500 -0.057 0.000 0.718 245 K HN 0.353 nan 8.250 nan 0.000 0.442 246 S N 0.597 116.276 115.700 -0.036 0.000 2.442 246 S HA -0.091 4.383 4.470 0.007 0.000 0.236 246 S C 1.901 176.519 174.600 0.031 0.000 1.007 246 S CA 0.988 59.194 58.200 0.009 0.000 0.965 246 S CB -0.090 63.127 63.200 0.028 0.000 0.773 246 S HN 0.269 nan 8.310 nan 0.000 0.504 247 A N 1.022 123.850 122.820 0.013 0.000 2.308 247 A HA 0.564 4.888 4.320 0.007 0.000 0.217 247 A C 0.894 178.554 177.584 0.127 0.000 1.216 247 A CA -0.264 51.794 52.037 0.035 0.000 0.864 247 A CB -0.444 18.516 19.000 -0.067 0.000 0.902 247 A HN 0.792 nan 8.150 nan 0.000 0.499 248 M N 0.000 119.626 119.600 0.044 0.000 2.572 248 M HA 0.000 4.484 4.480 0.007 0.000 0.227 248 M CA 0.000 55.321 55.300 0.035 0.000 0.988 248 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411