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 2pw9_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLSIMQKSVV IRPGGRQEMD EHVAIETPYA IALNDRVIGS SMVLPVDLEE DATA SEQUENCE FGAGFLFGQG YIKKAEEIRE ILVCPQGRIS VYADXXXXXX XXXXXXXXXX DATA SEQUENCE XXXKIPKEML EXEFAPLADY CLPFAEIKSF IREALHSSPL GPQTHCVHGC DATA SEQUENCE GLWNNGRLQV YHEDVGRHNA VDKVLGSILL GRASNNSAVY TTGRLTSDMV DATA SEQUENCE LKCARIGIPI IMSRTSPSSL GLALAKRSGA TLVAYSRPER INVFNAPERI DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.313 177.300 0.022 0.000 1.155 7 P CA 0.000 63.114 63.100 0.023 0.000 0.800 7 P CB 0.000 31.712 31.700 0.021 0.000 0.726 8 L N -0.073 121.163 121.223 0.022 0.000 2.701 8 L HA 0.355 4.695 4.340 0.000 0.000 0.238 8 L C 0.614 177.497 176.870 0.023 0.000 1.106 8 L CA 0.277 55.128 54.840 0.018 0.000 0.898 8 L CB 0.292 42.361 42.059 0.017 0.000 1.188 8 L HN 0.569 nan 8.230 nan 0.000 0.508 9 S N 0.564 116.281 115.700 0.029 0.000 2.596 9 S HA 0.734 5.204 4.470 0.000 0.000 0.270 9 S C -0.836 173.768 174.600 0.006 0.000 1.155 9 S CA -0.861 57.358 58.200 0.031 0.000 0.827 9 S CB 2.274 65.518 63.200 0.073 0.000 1.130 9 S HN 0.172 nan 8.310 nan 0.000 0.467 10 I N -1.415 119.148 120.570 -0.011 0.000 2.689 10 I HA 0.638 4.809 4.170 0.000 0.000 0.299 10 I C -0.620 175.445 176.117 -0.087 0.000 1.059 10 I CA -1.302 59.973 61.300 -0.042 0.000 1.055 10 I CB 1.765 39.752 38.000 -0.023 0.000 1.243 10 I HN 0.453 nan 8.210 nan 0.000 0.425 11 M N 4.104 123.628 119.600 -0.126 0.000 2.233 11 M HA 0.422 4.902 4.480 0.000 0.000 0.350 11 M C -0.320 175.932 176.300 -0.079 0.000 1.176 11 M CA 0.270 55.474 55.300 -0.160 0.000 1.150 11 M CB 0.849 33.346 32.600 -0.173 0.000 1.530 11 M HN 0.618 nan 8.290 nan 0.000 0.459 12 Q N 1.371 121.137 119.800 -0.058 0.000 2.377 12 Q HA 0.456 4.796 4.340 0.000 0.000 0.279 12 Q C -1.209 174.783 176.000 -0.014 0.000 1.049 12 Q CA -0.644 55.144 55.803 -0.025 0.000 0.825 12 Q CB 3.032 31.765 28.738 -0.009 0.000 1.401 12 Q HN 0.548 nan 8.270 nan 0.000 0.404 13 K N 0.611 121.006 120.400 -0.008 0.000 2.174 13 K HA 0.539 4.859 4.320 0.000 0.000 0.275 13 K C -0.136 176.467 176.600 0.005 0.000 1.015 13 K CA 0.002 56.289 56.287 -0.001 0.000 0.933 13 K CB 0.994 33.493 32.500 -0.003 0.000 1.025 13 K HN 0.733 nan 8.250 nan 0.000 0.463 14 S N -0.011 115.695 115.700 0.010 0.000 2.704 14 S HA 0.570 5.040 4.470 0.000 0.000 0.296 14 S C -0.903 173.702 174.600 0.009 0.000 1.138 14 S CA -0.962 57.245 58.200 0.010 0.000 0.875 14 S CB 1.524 64.733 63.200 0.015 0.000 1.151 14 S HN 0.169 nan 8.310 nan 0.000 0.500 15 V N 1.931 121.849 119.914 0.007 0.000 2.357 15 V HA 0.529 4.649 4.120 0.000 0.000 0.284 15 V C 0.044 176.142 176.094 0.006 0.000 1.018 15 V CA -0.801 61.503 62.300 0.006 0.000 0.841 15 V CB 1.138 32.963 31.823 0.004 0.000 0.991 15 V HN 0.831 nan 8.190 nan 0.000 0.437 16 V N 7.536 127.453 119.914 0.006 0.000 2.455 16 V HA 0.529 4.649 4.120 0.000 0.000 0.273 16 V C -0.196 175.899 176.094 0.003 0.000 1.045 16 V CA 0.183 62.486 62.300 0.004 0.000 0.976 16 V CB 0.698 32.524 31.823 0.005 0.000 0.993 16 V HN 0.708 nan 8.190 nan 0.000 0.475 17 I N 8.266 128.837 120.570 0.001 0.000 2.378 17 I HA 0.637 4.807 4.170 0.000 0.000 0.291 17 I C 0.324 176.440 176.117 -0.000 0.000 0.992 17 I CA -0.693 60.607 61.300 0.001 0.000 1.154 17 I CB 1.409 39.409 38.000 0.001 0.000 1.315 17 I HN 0.727 nan 8.210 nan 0.000 0.448 18 R N 4.978 125.478 120.500 -0.000 0.000 2.922 18 R HA 0.573 4.914 4.340 0.000 0.000 0.256 18 R C -2.310 173.990 176.300 -0.001 0.000 1.138 18 R CA -1.644 54.455 56.100 -0.001 0.000 0.995 18 R CB -0.154 30.145 30.300 -0.001 0.000 1.226 18 R HN 0.151 nan 8.270 nan 0.000 0.481 19 P HA -0.082 nan 4.420 nan 0.000 0.217 19 P C 1.366 178.666 177.300 -0.000 0.000 1.150 19 P CA 1.530 64.629 63.100 -0.000 0.000 0.832 19 P CB -0.157 31.543 31.700 -0.001 0.000 0.787 20 G N -1.113 107.687 108.800 0.000 0.000 2.440 20 G HA2 0.176 4.136 3.960 0.000 0.000 0.218 20 G HA3 0.176 4.136 3.960 0.000 0.000 0.218 20 G C 0.815 175.715 174.900 0.001 0.000 1.154 20 G CA 1.091 46.191 45.100 0.000 0.000 0.767 20 G HN 0.628 nan 8.290 nan 0.000 0.552 21 G N -1.517 107.284 108.800 0.001 0.000 2.392 21 G HA2 0.489 4.449 3.960 0.000 0.000 0.260 21 G HA3 0.489 4.449 3.960 0.000 0.000 0.260 21 G C -1.527 173.374 174.900 0.001 0.000 1.226 21 G CA -1.009 44.092 45.100 0.001 0.000 0.913 21 G HN 0.309 nan 8.290 nan 0.000 0.483 22 R N 0.443 120.944 120.500 0.002 0.000 2.513 22 R HA 0.539 4.880 4.340 0.000 0.000 0.301 22 R C -1.069 175.232 176.300 0.003 0.000 0.968 22 R CA -0.613 55.488 56.100 0.002 0.000 0.872 22 R CB 2.275 32.577 30.300 0.002 0.000 1.177 22 R HN 0.434 nan 8.270 nan 0.000 0.444 23 Q N 1.861 121.664 119.800 0.004 0.000 2.330 23 Q HA 0.189 4.529 4.340 0.000 0.000 0.269 23 Q C -0.633 175.371 176.000 0.006 0.000 1.022 23 Q CA -0.677 55.128 55.803 0.005 0.000 0.796 23 Q CB 2.865 31.607 28.738 0.005 0.000 1.271 23 Q HN 0.438 nan 8.270 nan 0.000 0.450 24 E N 2.154 122.357 120.200 0.006 0.000 2.437 24 E HA 0.106 4.456 4.350 0.000 0.000 0.263 24 E C -0.604 176.001 176.600 0.009 0.000 1.030 24 E CA 0.617 57.021 56.400 0.006 0.000 0.934 24 E CB 0.665 30.368 29.700 0.005 0.000 0.943 24 E HN 0.445 nan 8.360 nan 0.000 0.444 25 M N 2.522 122.129 119.600 0.011 0.000 2.413 25 M HA 0.251 4.731 4.480 0.000 0.000 0.287 25 M C -1.846 174.465 176.300 0.018 0.000 1.186 25 M CA -0.682 54.629 55.300 0.017 0.000 0.927 25 M CB 2.035 34.648 32.600 0.022 0.000 1.715 25 M HN 0.094 nan 8.290 nan 0.000 0.478 26 D N 3.462 123.876 120.400 0.022 0.000 2.304 26 D HA 0.363 5.003 4.640 0.000 0.000 0.250 26 D C -0.719 175.609 176.300 0.047 0.000 1.107 26 D CA 0.319 54.329 54.000 0.018 0.000 0.885 26 D CB 1.078 41.886 40.800 0.012 0.000 1.192 26 D HN 0.499 nan 8.370 nan 0.000 0.436 27 E N 0.724 120.945 120.200 0.035 0.000 2.343 27 E HA 0.260 4.610 4.350 0.000 0.000 0.270 27 E C -0.494 176.143 176.600 0.062 0.000 0.895 27 E CA -0.657 55.797 56.400 0.091 0.000 0.767 27 E CB 1.785 31.531 29.700 0.077 0.000 1.248 27 E HN 0.400 nan 8.360 nan 0.000 0.440 28 H N 0.455 119.531 119.070 0.011 0.000 2.527 28 H HA 0.393 4.949 4.556 0.000 0.000 0.321 28 H C -0.488 174.839 175.328 -0.001 0.000 1.087 28 H CA -0.510 55.535 56.048 -0.005 0.000 1.337 28 H CB 1.585 31.331 29.762 -0.028 0.000 1.440 28 H HN 0.012 nan 8.280 nan 0.000 0.490 29 V N 2.865 122.831 119.914 0.087 0.000 2.444 29 V HA 0.267 4.387 4.120 0.000 0.000 0.294 29 V C 0.282 176.401 176.094 0.041 0.000 1.022 29 V CA -0.875 61.459 62.300 0.056 0.000 0.850 29 V CB 1.308 33.150 31.823 0.032 0.000 0.992 29 V HN 0.918 nan 8.190 nan 0.000 0.426 30 A N 6.029 128.869 122.820 0.034 0.000 2.498 30 A HA 0.498 4.818 4.320 0.000 0.000 0.239 30 A C -0.045 177.549 177.584 0.015 0.000 1.068 30 A CA 0.049 52.097 52.037 0.020 0.000 0.766 30 A CB -0.027 18.977 19.000 0.007 0.000 1.003 30 A HN 0.783 nan 8.150 nan 0.000 0.497 31 I N 1.789 122.366 120.570 0.012 0.000 2.396 31 I HA 0.164 4.334 4.170 0.000 0.000 0.289 31 I C 0.651 176.771 176.117 0.006 0.000 1.056 31 I CA 0.324 61.631 61.300 0.012 0.000 1.365 31 I CB 0.734 38.744 38.000 0.016 0.000 1.407 31 I HN 0.754 nan 8.210 nan 0.000 0.509 32 E N 5.216 125.422 120.200 0.010 0.000 2.187 32 E HA 0.503 4.853 4.350 0.000 0.000 0.268 32 E C -1.199 175.413 176.600 0.021 0.000 0.896 32 E CA -0.417 55.987 56.400 0.007 0.000 0.766 32 E CB 1.898 31.603 29.700 0.008 0.000 1.142 32 E HN 0.516 nan 8.360 nan 0.000 0.408 33 T N 4.517 119.093 114.554 0.037 0.000 2.982 33 T HA 0.392 4.742 4.350 0.000 0.000 0.321 33 T C -2.898 171.863 174.700 0.102 0.000 1.229 33 T CA -1.540 60.599 62.100 0.064 0.000 1.044 33 T CB 1.655 70.581 68.868 0.097 0.000 1.184 33 T HN 0.292 nan 8.240 nan 0.000 0.477 34 P HA 0.352 nan 4.420 nan 0.000 0.281 34 P C -1.531 175.786 177.300 0.028 0.000 1.252 34 P CA -0.163 62.960 63.100 0.038 0.000 0.778 34 P CB 0.262 31.953 31.700 -0.015 0.000 0.895 35 Y N 1.134 121.397 120.300 -0.061 0.000 2.425 35 Y HA 0.541 5.091 4.550 0.000 0.000 0.344 35 Y C 0.474 176.329 175.900 -0.075 0.000 0.969 35 Y CA -1.007 57.059 58.100 -0.056 0.000 1.052 35 Y CB 2.198 40.632 38.460 -0.043 0.000 1.215 35 Y HN 0.412 nan 8.280 nan 0.000 0.451 36 A N 3.694 126.524 122.820 0.017 0.000 2.310 36 A HA 0.711 5.031 4.320 0.000 0.000 0.299 36 A C -1.078 176.479 177.584 -0.045 0.000 1.147 36 A CA -0.386 51.630 52.037 -0.035 0.000 0.818 36 A CB 0.158 19.127 19.000 -0.052 0.000 1.096 36 A HN 0.632 nan 8.150 nan 0.000 0.495 37 I N 1.513 121.999 120.570 -0.139 0.000 2.378 37 I HA 0.547 4.717 4.170 0.000 0.000 0.291 37 I C 0.477 176.507 176.117 -0.145 0.000 0.992 37 I CA 0.248 61.441 61.300 -0.178 0.000 1.154 37 I CB 1.838 39.607 38.000 -0.386 0.000 1.315 37 I HN 0.677 nan 8.210 nan 0.000 0.448 38 A N 6.263 128.993 122.820 -0.149 0.000 2.350 38 A HA 0.865 5.185 4.320 0.000 0.000 0.324 38 A C -1.343 176.096 177.584 -0.243 0.000 1.118 38 A CA -0.572 51.360 52.037 -0.174 0.000 0.783 38 A CB 1.290 20.201 19.000 -0.148 0.000 1.236 38 A HN 0.588 nan 8.150 nan 0.000 0.457 39 L N 2.265 123.338 121.223 -0.249 0.000 2.305 39 L HA 0.484 4.824 4.340 0.000 0.000 0.284 39 L C -0.203 176.541 176.870 -0.211 0.000 1.013 39 L CA 0.015 54.702 54.840 -0.255 0.000 0.819 39 L CB 0.543 42.452 42.059 -0.251 0.000 1.227 39 L HN 0.744 nan 8.230 nan 0.000 0.417 40 N N 4.197 122.743 118.700 -0.255 0.000 2.705 40 N HA -0.241 4.499 4.740 0.000 0.000 0.255 40 N C -0.219 175.278 175.510 -0.021 0.000 1.008 40 N CA 1.198 54.211 53.050 -0.061 0.000 0.742 40 N CB -0.930 37.575 38.487 0.031 0.000 0.906 40 N HN 0.795 nan 8.380 nan 0.000 0.541 41 D N -2.415 117.932 120.400 -0.087 0.000 3.059 41 D HA -0.233 4.407 4.640 0.000 0.000 0.220 41 D C 0.040 176.321 176.300 -0.032 0.000 1.169 41 D CA 1.345 55.339 54.000 -0.010 0.000 0.902 41 D CB -0.798 40.057 40.800 0.093 0.000 1.116 41 D HN 0.786 nan 8.370 nan 0.000 0.417 42 R N -0.479 119.979 120.500 -0.069 0.000 2.409 42 R HA 0.573 4.913 4.340 0.000 0.000 0.313 42 R C -0.278 175.967 176.300 -0.092 0.000 0.953 42 R CA -0.900 55.164 56.100 -0.060 0.000 0.849 42 R CB 1.630 31.905 30.300 -0.042 0.000 1.171 42 R HN -0.156 nan 8.270 nan 0.000 0.458 43 V N 4.994 124.867 119.914 -0.069 0.000 2.458 43 V HA -0.053 4.068 4.120 0.000 0.000 0.287 43 V C 1.361 177.410 176.094 -0.075 0.000 1.009 43 V CA 0.213 62.469 62.300 -0.074 0.000 1.091 43 V CB 0.375 32.169 31.823 -0.047 0.000 0.960 43 V HN 0.768 nan 8.190 nan 0.000 0.476 44 I N 3.554 124.060 120.570 -0.108 0.000 3.035 44 I HA 0.333 4.503 4.170 0.000 0.000 0.271 44 I C 1.160 177.299 176.117 0.037 0.000 1.190 44 I CA 1.069 62.298 61.300 -0.118 0.000 1.472 44 I CB -0.584 37.222 38.000 -0.323 0.000 1.116 44 I HN 0.793 nan 8.210 nan 0.000 0.443 45 G N -0.861 107.964 108.800 0.041 0.000 2.321 45 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 45 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 45 G C -1.443 173.439 174.900 -0.030 0.000 1.287 45 G CA -0.117 45.052 45.100 0.114 0.000 0.846 45 G HN -0.019 nan 8.290 nan 0.000 0.508 46 S N -1.572 114.112 115.700 -0.026 0.000 2.543 46 S HA 0.797 5.267 4.470 0.000 0.000 0.274 46 S C -1.228 173.365 174.600 -0.012 0.000 1.149 46 S CA 0.265 58.430 58.200 -0.059 0.000 0.866 46 S CB 1.634 64.833 63.200 -0.002 0.000 1.111 46 S HN 1.521 nan 8.310 nan 0.000 0.457 47 S N 2.520 118.219 115.700 -0.002 0.000 2.556 47 S HA 0.629 5.099 4.470 0.000 0.000 0.271 47 S C -1.503 173.112 174.600 0.024 0.000 1.135 47 S CA -0.638 57.596 58.200 0.056 0.000 0.858 47 S CB 1.092 64.377 63.200 0.142 0.000 1.114 47 S HN 0.677 nan 8.310 nan 0.000 0.468 48 M N 3.952 123.559 119.600 0.012 0.000 2.105 48 M HA 0.376 4.856 4.480 0.000 0.000 0.350 48 M C -0.306 175.939 176.300 -0.091 0.000 1.308 48 M CA -0.399 54.895 55.300 -0.010 0.000 1.108 48 M CB 0.112 32.718 32.600 0.009 0.000 1.622 48 M HN 0.533 nan 8.290 nan 0.000 0.468 49 V N 2.762 122.604 119.914 -0.120 0.000 3.040 49 V HA 0.670 4.790 4.120 0.000 0.000 0.312 49 V C -0.887 175.111 176.094 -0.159 0.000 1.115 49 V CA -1.324 60.818 62.300 -0.264 0.000 0.998 49 V CB 2.283 33.790 31.823 -0.527 0.000 1.042 49 V HN 0.677 nan 8.190 nan 0.000 0.433 50 L N 4.917 126.035 121.223 -0.175 0.000 2.313 50 L HA 0.606 4.947 4.340 0.000 0.000 0.282 50 L C -2.178 174.597 176.870 -0.159 0.000 1.092 50 L CA -1.538 53.235 54.840 -0.113 0.000 0.831 50 L CB 1.011 43.020 42.059 -0.084 0.000 1.159 50 L HN 0.618 nan 8.230 nan 0.000 0.442 51 P HA 0.128 nan 4.420 nan 0.000 0.220 51 P C -0.856 176.372 177.300 -0.121 0.000 1.806 51 P CA 0.199 63.202 63.100 -0.162 0.000 0.976 51 P CB 0.349 32.042 31.700 -0.011 0.000 1.952 52 V N 0.828 120.667 119.914 -0.125 0.000 2.925 52 V HA 0.366 4.486 4.120 0.000 0.000 0.311 52 V C -0.673 175.393 176.094 -0.048 0.000 1.104 52 V CA -0.516 61.750 62.300 -0.057 0.000 0.954 52 V CB 1.844 33.662 31.823 -0.008 0.000 1.022 52 V HN 0.192 nan 8.190 nan 0.000 0.427 53 D N 3.652 124.053 120.400 0.002 0.000 2.699 53 D HA -0.183 4.457 4.640 0.000 0.000 0.239 53 D C 0.900 177.193 176.300 -0.012 0.000 1.136 53 D CA 1.213 55.232 54.000 0.032 0.000 0.668 53 D CB -0.695 40.187 40.800 0.137 0.000 1.060 53 D HN 0.505 nan 8.370 nan 0.000 0.429 54 L N -0.201 120.998 121.223 -0.040 0.000 2.313 54 L HA -0.058 4.282 4.340 0.000 0.000 0.214 54 L C 2.373 179.256 176.870 0.022 0.000 1.119 54 L CA 0.623 55.444 54.840 -0.032 0.000 0.809 54 L CB -0.132 41.804 42.059 -0.206 0.000 0.933 54 L HN 0.124 nan 8.230 nan 0.000 0.449 55 E N 0.585 120.791 120.200 0.009 0.000 2.038 55 E HA -0.254 4.096 4.350 0.000 0.000 0.195 55 E C 1.967 178.562 176.600 -0.008 0.000 1.000 55 E CA 1.485 57.891 56.400 0.009 0.000 0.803 55 E CB -0.071 29.639 29.700 0.017 0.000 0.750 55 E HN 0.434 nan 8.360 nan 0.000 0.448 56 E N 0.622 120.806 120.200 -0.025 0.000 2.070 56 E HA -0.206 4.144 4.350 0.000 0.000 0.197 56 E C 1.725 178.298 176.600 -0.045 0.000 1.004 56 E CA 1.073 57.425 56.400 -0.080 0.000 0.805 56 E CB -0.357 29.211 29.700 -0.219 0.000 0.744 56 E HN 0.192 nan 8.360 nan 0.000 0.451 57 F N 1.014 120.882 119.950 -0.137 0.000 2.091 57 F HA -0.150 4.377 4.527 0.000 0.000 0.299 57 F C 2.168 177.963 175.800 -0.008 0.000 1.103 57 F CA 1.944 59.893 58.000 -0.085 0.000 1.228 57 F CB -0.876 38.052 39.000 -0.121 0.000 0.984 57 F HN 0.051 nan 8.300 nan 0.000 0.477 58 G N -0.381 108.313 108.800 -0.176 0.000 2.446 58 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 58 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 58 G C 1.843 176.653 174.900 -0.151 0.000 1.168 58 G CA 1.140 46.108 45.100 -0.221 0.000 0.771 58 G HN 0.658 nan 8.290 nan 0.000 0.551 59 A N 0.754 123.521 122.820 -0.088 0.000 1.873 59 A HA 0.186 4.506 4.320 0.000 0.000 0.215 59 A C 2.729 180.306 177.584 -0.011 0.000 1.186 59 A CA 2.120 54.137 52.037 -0.034 0.000 0.616 59 A CB -1.087 17.893 19.000 -0.032 0.000 0.823 59 A HN 0.553 nan 8.150 nan 0.000 0.442 60 G N -1.496 107.267 108.800 -0.061 0.000 2.408 60 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 60 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 60 G C 1.471 176.376 174.900 0.009 0.000 1.150 60 G CA 1.044 46.133 45.100 -0.018 0.000 0.776 60 G HN 0.483 nan 8.290 nan 0.000 0.542 61 F N 1.147 120.881 119.950 -0.361 0.000 2.102 61 F HA -0.004 4.523 4.527 0.000 0.000 0.298 61 F C 2.412 178.136 175.800 -0.126 0.000 1.105 61 F CA 1.275 59.054 58.000 -0.368 0.000 1.239 61 F CB -0.102 38.408 39.000 -0.815 0.000 0.991 61 F HN 0.039 nan 8.300 nan 0.000 0.474 62 L N -1.100 120.170 121.223 0.078 0.000 2.056 62 L HA -0.196 4.144 4.340 0.000 0.000 0.207 62 L C 2.418 179.341 176.870 0.089 0.000 1.078 62 L CA 1.398 56.291 54.840 0.088 0.000 0.749 62 L CB -0.910 41.209 42.059 0.100 0.000 0.901 62 L HN 0.221 nan 8.230 nan 0.000 0.433 63 F N 1.085 121.010 119.950 -0.040 0.000 2.091 63 F HA -0.212 4.315 4.527 0.000 0.000 0.299 63 F C 2.275 178.023 175.800 -0.086 0.000 1.103 63 F CA 1.791 59.764 58.000 -0.046 0.000 1.228 63 F CB -0.587 38.392 39.000 -0.035 0.000 0.984 63 F HN 0.011 nan 8.300 nan 0.000 0.477 64 G N -0.618 108.211 108.800 0.049 0.000 2.442 64 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 64 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 64 G C 1.385 176.133 174.900 -0.252 0.000 1.141 64 G CA 0.765 45.806 45.100 -0.098 0.000 0.763 64 G HN 0.394 nan 8.290 nan 0.000 0.554 65 Q N -0.262 119.351 119.800 -0.313 0.000 2.432 65 Q HA 0.133 4.474 4.340 0.000 0.000 0.205 65 Q C 1.831 177.664 176.000 -0.279 0.000 0.945 65 Q CA 0.853 56.491 55.803 -0.274 0.000 0.924 65 Q CB 0.296 28.916 28.738 -0.196 0.000 1.016 65 Q HN 0.625 nan 8.270 nan 0.000 0.503 66 G N 0.065 108.690 108.800 -0.291 0.000 2.144 66 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 66 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 66 G C 0.381 175.076 174.900 -0.342 0.000 0.988 66 G CA 0.140 45.020 45.100 -0.366 0.000 0.659 66 G HN 0.366 nan 8.290 nan 0.000 0.522 67 Y N -0.161 120.051 120.300 -0.148 0.000 2.475 67 Y HA 0.517 5.067 4.550 0.000 0.000 0.289 67 Y C 1.652 177.521 175.900 -0.051 0.000 1.121 67 Y CA 0.731 58.782 58.100 -0.083 0.000 1.257 67 Y CB 0.493 38.921 38.460 -0.053 0.000 1.026 67 Y HN 0.334 nan 8.280 nan 0.000 0.555 68 I N -0.357 120.269 120.570 0.092 0.000 2.686 68 I HA 0.200 4.370 4.170 0.000 0.000 0.295 68 I C 0.062 176.252 176.117 0.122 0.000 1.114 68 I CA -0.590 60.782 61.300 0.119 0.000 1.038 68 I CB 2.539 40.640 38.000 0.168 0.000 1.238 68 I HN -0.111 nan 8.210 nan 0.000 0.420 69 K N 3.147 123.639 120.400 0.153 0.000 2.511 69 K HA 0.330 4.650 4.320 0.000 0.000 0.209 69 K C -0.209 176.570 176.600 0.298 0.000 1.301 69 K CA -0.044 56.369 56.287 0.209 0.000 0.967 69 K CB 1.238 33.767 32.500 0.048 0.000 1.109 69 K HN 0.406 nan 8.250 nan 0.000 0.561 70 K N 0.189 120.695 120.400 0.177 0.000 2.426 70 K HA 0.444 4.764 4.320 0.000 0.000 0.251 70 K C 0.299 176.943 176.600 0.074 0.000 0.941 70 K CA -0.292 56.062 56.287 0.112 0.000 0.808 70 K CB 2.002 34.547 32.500 0.075 0.000 1.265 70 K HN -0.081 nan 8.250 nan 0.000 0.432 71 A N 1.851 124.691 122.820 0.033 0.000 1.927 71 A HA -0.233 4.087 4.320 0.000 0.000 0.220 71 A C 1.524 179.124 177.584 0.028 0.000 1.185 71 A CA 1.914 53.960 52.037 0.014 0.000 0.639 71 A CB -0.463 18.533 19.000 -0.006 0.000 0.820 71 A HN 0.837 nan 8.150 nan 0.000 0.451 72 E N 0.299 120.518 120.200 0.031 0.000 2.265 72 E HA -0.151 4.199 4.350 0.000 0.000 0.196 72 E C 1.753 178.375 176.600 0.036 0.000 0.996 72 E CA 1.378 57.795 56.400 0.030 0.000 0.832 72 E CB -0.276 29.441 29.700 0.027 0.000 0.756 72 E HN 0.824 nan 8.360 nan 0.000 0.491 73 E N 0.111 120.338 120.200 0.046 0.000 2.274 73 E HA -0.024 4.326 4.350 0.000 0.000 0.194 73 E C 0.128 176.761 176.600 0.054 0.000 0.996 73 E CA 0.169 56.599 56.400 0.050 0.000 0.840 73 E CB -0.012 29.723 29.700 0.059 0.000 0.772 73 E HN 0.289 nan 8.360 nan 0.000 0.491 74 I N 1.994 122.595 120.570 0.051 0.000 2.452 74 I HA 0.036 4.206 4.170 0.000 0.000 0.287 74 I C 1.450 177.602 176.117 0.059 0.000 1.079 74 I CA 0.074 61.406 61.300 0.054 0.000 1.387 74 I CB 0.772 38.798 38.000 0.042 0.000 1.404 74 I HN -0.019 nan 8.210 nan 0.000 0.522 75 R N 4.698 125.247 120.500 0.083 0.000 2.103 75 R HA 0.171 4.511 4.340 0.000 0.000 0.212 75 R C -0.011 176.344 176.300 0.091 0.000 1.107 75 R CA 0.450 56.599 56.100 0.082 0.000 1.025 75 R CB 0.273 30.626 30.300 0.088 0.000 0.929 75 R HN 0.788 nan 8.270 nan 0.000 0.456 76 E N 0.021 120.313 120.200 0.154 0.000 2.416 76 E HA 0.455 4.805 4.350 0.000 0.000 0.280 76 E C -1.370 175.354 176.600 0.207 0.000 1.055 76 E CA -0.748 55.742 56.400 0.151 0.000 0.825 76 E CB 1.460 31.227 29.700 0.112 0.000 1.312 76 E HN -0.046 nan 8.360 nan 0.000 0.452 77 I N 1.474 122.131 120.570 0.144 0.000 2.534 77 I HA 0.366 4.536 4.170 0.000 0.000 0.288 77 I C -1.092 175.091 176.117 0.109 0.000 1.077 77 I CA -0.808 60.554 61.300 0.103 0.000 1.051 77 I CB 1.679 39.703 38.000 0.039 0.000 1.234 77 I HN 0.406 nan 8.210 nan 0.000 0.425 78 L N 6.343 127.639 121.223 0.123 0.000 2.346 78 L HA 0.653 4.993 4.340 0.000 0.000 0.276 78 L C -0.788 176.136 176.870 0.090 0.000 1.006 78 L CA -1.058 53.851 54.840 0.114 0.000 0.817 78 L CB 2.264 44.420 42.059 0.161 0.000 1.272 78 L HN 0.232 nan 8.230 nan 0.000 0.421 79 V N 1.622 121.587 119.914 0.085 0.000 2.398 79 V HA 0.282 4.402 4.120 0.000 0.000 0.286 79 V C -0.274 175.892 176.094 0.120 0.000 1.026 79 V CA -0.625 61.739 62.300 0.107 0.000 0.868 79 V CB 1.773 33.644 31.823 0.081 0.000 0.982 79 V HN 0.892 nan 8.190 nan 0.000 0.443 80 C N 7.678 127.066 119.300 0.148 0.000 2.281 80 C HA 0.554 5.014 4.460 0.000 0.000 0.325 80 C C -1.080 173.986 174.990 0.127 0.000 1.282 80 C CA -1.657 57.422 59.018 0.103 0.000 1.640 80 C CB 1.295 29.068 27.740 0.054 0.000 2.288 80 C HN 0.826 nan 8.230 nan 0.000 0.507 81 P HA -0.054 nan 4.420 nan 0.000 0.231 81 P C 0.952 178.224 177.300 -0.047 0.000 1.158 81 P CA 1.019 64.169 63.100 0.084 0.000 0.763 81 P CB 0.058 31.796 31.700 0.065 0.000 0.805 82 Q N -1.107 118.645 119.800 -0.079 0.000 2.436 82 Q HA 0.197 4.537 4.340 0.000 0.000 0.209 82 Q C 1.335 177.157 176.000 -0.297 0.000 0.965 82 Q CA 1.117 56.836 55.803 -0.141 0.000 0.910 82 Q CB -0.544 28.143 28.738 -0.086 0.000 0.980 82 Q HN 0.243 nan 8.270 nan 0.000 0.491 83 G N -0.176 108.308 108.800 -0.527 0.000 2.157 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.118 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.118 83 G C -0.360 174.260 174.900 -0.467 0.000 1.032 83 G CA -0.386 44.160 45.100 -0.923 0.000 0.697 83 G HN 0.146 nan 8.290 nan 0.000 0.495 84 R N -0.167 120.241 120.500 -0.153 0.000 2.574 84 R HA 0.712 5.052 4.340 0.000 0.000 0.288 84 R C -0.936 175.475 176.300 0.185 0.000 1.004 84 R CA -0.947 55.181 56.100 0.046 0.000 0.895 84 R CB 1.124 31.420 30.300 -0.008 0.000 1.191 84 R HN 0.137 nan 8.270 nan 0.000 0.444 85 I N 2.549 123.214 120.570 0.158 0.000 2.339 85 I HA 0.250 4.420 4.170 0.000 0.000 0.290 85 I C -0.381 175.725 176.117 -0.019 0.000 0.994 85 I CA -0.348 61.003 61.300 0.085 0.000 1.191 85 I CB 2.153 40.188 38.000 0.058 0.000 1.343 85 I HN 0.464 nan 8.210 nan 0.000 0.458 86 S N 5.626 121.306 115.700 -0.033 0.000 2.448 86 S HA 0.495 4.965 4.470 0.000 0.000 0.320 86 S C -0.218 174.208 174.600 -0.290 0.000 1.071 86 S CA -0.655 57.442 58.200 -0.171 0.000 1.113 86 S CB 1.288 64.434 63.200 -0.091 0.000 0.972 86 S HN 0.277 nan 8.310 nan 0.000 0.465 87 V N 4.101 123.776 119.914 -0.398 0.000 2.472 87 V HA 0.421 4.541 4.120 0.000 0.000 0.290 87 V C -1.166 174.564 176.094 -0.607 0.000 1.037 87 V CA -0.684 61.419 62.300 -0.329 0.000 0.908 87 V CB 0.601 32.323 31.823 -0.168 0.000 0.985 87 V HN 0.776 nan 8.190 nan 0.000 0.454 88 Y N 2.732 123.033 120.300 0.001 0.000 2.328 88 Y HA 0.762 5.312 4.550 0.000 0.000 0.333 88 Y C 0.310 176.216 175.900 0.010 0.000 0.958 88 Y CA -0.441 57.662 58.100 0.004 0.000 1.167 88 Y CB 1.881 40.344 38.460 0.005 0.000 1.151 88 Y HN 0.787 nan 8.280 nan 0.000 0.470 89 A N 2.725 125.613 122.820 0.113 0.000 2.520 89 A HA 0.609 4.929 4.320 0.000 0.000 0.298 89 A C -1.013 176.616 177.584 0.075 0.000 1.051 89 A CA -0.941 51.145 52.037 0.081 0.000 0.690 89 A CB 1.251 20.282 19.000 0.052 0.000 1.281 89 A HN 0.581 nan 8.150 nan 0.000 0.402 111 I N 0.672 121.176 120.570 -0.110 0.000 2.647 111 I HA 0.509 4.679 4.170 0.000 0.000 0.295 111 I C -2.349 173.703 176.117 -0.108 0.000 1.078 111 I CA -2.396 58.837 61.300 -0.113 0.000 1.048 111 I CB 1.294 39.244 38.000 -0.084 0.000 1.239 111 I HN 0.251 nan 8.210 nan 0.000 0.421 112 P HA 0.219 nan 4.420 nan 0.000 0.271 112 P C 0.305 177.540 177.300 -0.109 0.000 1.233 112 P CA -0.585 62.437 63.100 -0.131 0.000 0.789 112 P CB 0.782 32.377 31.700 -0.176 0.000 0.951 113 K N 1.134 121.475 120.400 -0.098 0.000 2.057 113 K HA -0.119 4.201 4.320 0.000 0.000 0.206 113 K C 1.607 178.151 176.600 -0.093 0.000 1.050 113 K CA 1.294 57.532 56.287 -0.081 0.000 0.935 113 K CB -0.142 32.317 32.500 -0.069 0.000 0.715 113 K HN 0.644 nan 8.250 nan 0.000 0.439 114 E N 0.850 120.982 120.200 -0.113 0.000 2.347 114 E HA -0.130 4.220 4.350 0.000 0.000 0.196 114 E C 1.790 178.296 176.600 -0.155 0.000 1.008 114 E CA 0.681 57.005 56.400 -0.127 0.000 0.852 114 E CB -0.173 29.447 29.700 -0.132 0.000 0.783 114 E HN 0.256 nan 8.360 nan 0.000 0.505 115 M N 0.077 119.581 119.600 -0.160 0.000 2.132 115 M HA -0.088 4.392 4.480 0.000 0.000 0.263 115 M C 2.340 178.545 176.300 -0.159 0.000 1.065 115 M CA 0.902 56.094 55.300 -0.179 0.000 1.122 115 M CB -0.265 32.236 32.600 -0.165 0.000 1.365 115 M HN 0.163 nan 8.290 nan 0.000 0.411 116 L N 0.571 121.735 121.223 -0.098 0.000 2.012 116 L HA -0.145 4.195 4.340 0.000 0.000 0.210 116 L C 0.940 177.773 176.870 -0.062 0.000 1.073 116 L CA 1.732 56.545 54.840 -0.045 0.000 0.748 116 L CB -0.302 41.742 42.059 -0.025 0.000 0.891 116 L HN 0.143 nan 8.230 nan 0.000 0.431 120 F N 2.441 122.396 119.950 0.007 0.000 2.411 120 F HA 0.666 5.193 4.527 0.000 0.000 0.355 120 F C 1.094 176.906 175.800 0.021 0.000 1.117 120 F CA -0.208 57.802 58.000 0.017 0.000 1.139 120 F CB 1.531 40.546 39.000 0.024 0.000 1.120 120 F HN 0.743 nan 8.300 nan 0.000 0.493 121 A N 4.910 127.824 122.820 0.157 0.000 2.429 121 A HA 0.416 4.736 4.320 0.000 0.000 0.242 121 A C -2.195 175.475 177.584 0.143 0.000 1.088 121 A CA -1.128 50.981 52.037 0.120 0.000 0.784 121 A CB -0.533 18.520 19.000 0.089 0.000 1.038 121 A HN 0.521 nan 8.150 nan 0.000 0.501 122 P HA 0.345 nan 4.420 nan 0.000 0.269 122 P C -0.765 176.588 177.300 0.089 0.000 1.215 122 P CA 0.008 63.161 63.100 0.087 0.000 0.780 122 P CB 0.294 32.033 31.700 0.065 0.000 0.898 123 L N 0.873 122.143 121.223 0.078 0.000 2.416 123 L HA 0.640 4.980 4.340 0.000 0.000 0.262 123 L C 0.951 177.864 176.870 0.072 0.000 1.093 123 L CA -1.318 53.568 54.840 0.076 0.000 0.801 123 L CB 0.429 42.526 42.059 0.064 0.000 1.191 123 L HN 0.357 nan 8.230 nan 0.000 0.459 124 A N 0.349 123.216 122.820 0.078 0.000 2.409 124 A HA 0.057 4.377 4.320 0.000 0.000 0.246 124 A C 0.488 178.131 177.584 0.098 0.000 1.099 124 A CA -0.090 51.998 52.037 0.084 0.000 0.789 124 A CB -0.014 19.038 19.000 0.086 0.000 1.053 124 A HN 0.889 nan 8.150 nan 0.000 0.503 125 D N -1.142 119.319 120.400 0.101 0.000 2.349 125 D HA 0.030 4.670 4.640 0.000 0.000 0.214 125 D C -0.203 176.158 176.300 0.102 0.000 1.063 125 D CA 0.172 54.223 54.000 0.084 0.000 0.847 125 D CB -0.051 40.783 40.800 0.058 0.000 0.933 125 D HN 0.556 nan 8.370 nan 0.000 0.513 126 Y N 1.755 122.074 120.300 0.032 0.000 2.712 126 Y HA -0.039 4.511 4.550 0.000 0.000 0.333 126 Y C -0.120 175.812 175.900 0.052 0.000 1.225 126 Y CA -0.219 57.904 58.100 0.038 0.000 1.499 126 Y CB 0.362 38.846 38.460 0.040 0.000 1.288 126 Y HN -0.054 nan 8.280 nan 0.000 0.575 127 C N 6.860 125.687 119.300 -0.789 0.000 2.712 127 C HA 0.498 4.958 4.460 0.000 0.000 0.308 127 C C -0.872 173.601 174.990 -0.861 0.000 1.201 127 C CA -1.261 57.430 59.018 -0.545 0.000 1.554 127 C CB 1.139 28.724 27.740 -0.257 0.000 2.117 127 C HN 0.799 nan 8.230 nan 0.000 0.480 128 L N 4.842 125.867 121.223 -0.331 0.000 2.280 128 L HA 0.551 4.891 4.340 0.000 0.000 0.287 128 L C -2.595 174.277 176.870 0.004 0.000 1.023 128 L CA -1.995 52.798 54.840 -0.079 0.000 0.819 128 L CB 0.872 43.034 42.059 0.171 0.000 1.212 128 L HN 0.406 nan 8.230 nan 0.000 0.420 129 P HA 0.078 nan 4.420 nan 0.000 0.271 129 P C 0.453 177.821 177.300 0.114 0.000 1.233 129 P CA 0.038 63.190 63.100 0.087 0.000 0.764 129 P CB 0.243 32.004 31.700 0.103 0.000 0.825 130 F N 4.554 124.512 119.950 0.014 0.000 2.184 130 F HA -0.328 4.199 4.527 0.000 0.000 0.301 130 F C 1.918 177.717 175.800 -0.001 0.000 1.076 130 F CA 1.992 59.997 58.000 0.007 0.000 1.295 130 F CB -0.073 38.929 39.000 0.003 0.000 1.026 130 F HN 0.349 nan 8.300 nan 0.000 0.494 131 A N -0.340 122.613 122.820 0.222 0.000 2.066 131 A HA -0.100 4.220 4.320 0.000 0.000 0.218 131 A C 1.932 179.524 177.584 0.013 0.000 1.157 131 A CA 1.346 53.474 52.037 0.152 0.000 0.670 131 A CB -0.582 18.506 19.000 0.147 0.000 0.804 131 A HN 0.579 nan 8.150 nan 0.000 0.453 132 E N -0.242 119.950 120.200 -0.013 0.000 2.478 132 E HA 0.074 4.424 4.350 0.000 0.000 0.194 132 E C 1.387 177.775 176.600 -0.354 0.000 1.045 132 E CA -0.005 56.352 56.400 -0.070 0.000 0.868 132 E CB -0.099 29.693 29.700 0.153 0.000 0.885 132 E HN 0.674 nan 8.360 nan 0.000 0.505 133 I N 2.390 122.744 120.570 -0.360 0.000 2.163 133 I HA -0.347 3.823 4.170 0.000 0.000 0.243 133 I C 2.482 178.348 176.117 -0.418 0.000 1.085 133 I CA 1.499 62.534 61.300 -0.441 0.000 1.347 133 I CB -0.442 37.206 38.000 -0.588 0.000 1.044 133 I HN 0.140 nan 8.210 nan 0.000 0.408 134 K N 0.858 121.065 120.400 -0.323 0.000 2.103 134 K HA -0.121 4.199 4.320 0.000 0.000 0.207 134 K C 2.056 178.517 176.600 -0.232 0.000 1.048 134 K CA 1.874 58.019 56.287 -0.236 0.000 0.930 134 K CB -0.530 31.890 32.500 -0.133 0.000 0.716 134 K HN 0.155 nan 8.250 nan 0.000 0.444 135 S N 0.897 116.453 115.700 -0.241 0.000 2.371 135 S HA -0.087 4.383 4.470 0.000 0.000 0.224 135 S C 1.571 175.959 174.600 -0.354 0.000 1.029 135 S CA 0.778 58.859 58.200 -0.199 0.000 0.978 135 S CB -0.435 62.745 63.200 -0.035 0.000 0.833 135 S HN 0.308 nan 8.310 nan 0.000 0.466 136 F N 2.844 122.153 119.950 -1.070 0.000 2.069 136 F HA -0.083 4.444 4.527 0.000 0.000 0.298 136 F C 1.897 177.344 175.800 -0.587 0.000 1.113 136 F CA 0.888 58.194 58.000 -1.157 0.000 1.214 136 F CB -0.981 37.204 39.000 -1.359 0.000 0.978 136 F HN 0.125 nan 8.300 nan 0.000 0.474 137 I N -0.287 119.931 120.570 -0.586 0.000 2.202 137 I HA -0.305 3.865 4.170 0.000 0.000 0.242 137 I C 2.546 178.471 176.117 -0.320 0.000 1.091 137 I CA 1.211 62.073 61.300 -0.730 0.000 1.368 137 I CB -0.505 37.091 38.000 -0.673 0.000 1.058 137 I HN 0.020 nan 8.210 nan 0.000 0.410 138 R N 1.018 121.405 120.500 -0.188 0.000 2.094 138 R HA -0.215 4.125 4.340 0.000 0.000 0.239 138 R C 2.192 178.506 176.300 0.024 0.000 1.137 138 R CA 1.764 57.835 56.100 -0.048 0.000 0.943 138 R CB -0.399 29.827 30.300 -0.124 0.000 0.850 138 R HN 0.351 nan 8.270 nan 0.000 0.433 139 E N -0.756 119.444 120.200 0.000 0.000 2.153 139 E HA -0.165 4.185 4.350 0.000 0.000 0.194 139 E C 1.859 178.447 176.600 -0.020 0.000 0.988 139 E CA 1.065 57.499 56.400 0.058 0.000 0.811 139 E CB -0.061 29.755 29.700 0.193 0.000 0.746 139 E HN 0.437 nan 8.360 nan 0.000 0.466 140 A N 0.948 123.744 122.820 -0.040 0.000 1.845 140 A HA -0.163 4.157 4.320 0.000 0.000 0.215 140 A C 2.130 179.503 177.584 -0.351 0.000 1.195 140 A CA 1.090 53.008 52.037 -0.197 0.000 0.616 140 A CB -0.759 18.290 19.000 0.082 0.000 0.832 140 A HN 0.173 nan 8.150 nan 0.000 0.443 141 L N -1.441 119.725 121.223 -0.094 0.000 2.191 141 L HA -0.182 4.158 4.340 0.000 0.000 0.212 141 L C 2.118 178.866 176.870 -0.204 0.000 1.103 141 L CA 1.306 56.096 54.840 -0.083 0.000 0.769 141 L CB -0.591 41.452 42.059 -0.026 0.000 0.908 141 L HN 0.485 nan 8.230 nan 0.000 0.438 142 H N -2.251 116.725 119.070 -0.157 0.000 2.539 142 H HA 0.044 4.600 4.556 0.000 0.000 0.269 142 H C 2.326 177.562 175.328 -0.153 0.000 0.980 142 H CA 0.511 56.486 56.048 -0.121 0.000 1.152 142 H CB 0.478 30.191 29.762 -0.081 0.000 1.407 142 H HN 0.080 nan 8.280 nan 0.000 0.564 143 S N -0.596 114.974 115.700 -0.217 0.000 2.402 143 S HA -0.040 4.430 4.470 0.000 0.000 0.229 143 S C 1.050 175.587 174.600 -0.105 0.000 1.021 143 S CA 0.839 58.900 58.200 -0.231 0.000 0.974 143 S CB -0.005 62.877 63.200 -0.529 0.000 0.800 143 S HN 0.325 nan 8.310 nan 0.000 0.484 144 S N -0.073 115.573 115.700 -0.090 0.000 2.541 144 S HA 0.613 5.083 4.470 0.000 0.000 0.280 144 S C -2.483 172.092 174.600 -0.042 0.000 1.112 144 S CA -1.258 56.942 58.200 -0.000 0.000 0.925 144 S CB 2.019 65.290 63.200 0.118 0.000 1.067 144 S HN 0.182 nan 8.310 nan 0.000 0.479 145 P HA 0.184 nan 4.420 nan 0.000 0.249 145 P C 1.404 178.639 177.300 -0.107 0.000 1.229 145 P CA 0.032 63.080 63.100 -0.087 0.000 0.788 145 P CB 0.112 31.767 31.700 -0.076 0.000 1.072 146 L N -0.295 120.890 121.223 -0.062 0.000 2.083 146 L HA -0.096 4.244 4.340 0.000 0.000 0.209 146 L C 2.564 179.356 176.870 -0.130 0.000 1.083 146 L CA 1.824 56.620 54.840 -0.074 0.000 0.752 146 L CB -1.092 40.955 42.059 -0.019 0.000 0.899 146 L HN 0.089 nan 8.230 nan 0.000 0.433 147 G N 0.220 108.952 108.800 -0.113 0.000 2.414 147 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 147 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 147 G C -0.734 173.997 174.900 -0.282 0.000 1.188 147 G CA 0.470 45.480 45.100 -0.151 0.000 0.783 147 G HN 0.307 nan 8.290 nan 0.000 0.537 148 P HA -0.104 nan 4.420 nan 0.000 0.216 148 P C 1.873 178.875 177.300 -0.496 0.000 1.150 148 P CA 1.290 64.214 63.100 -0.293 0.000 0.843 148 P CB -0.003 31.584 31.700 -0.188 0.000 0.787 149 Q N -1.460 118.074 119.800 -0.443 0.000 2.049 149 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 149 Q C 2.023 177.759 176.000 -0.439 0.000 0.971 149 Q CA 2.078 57.574 55.803 -0.511 0.000 0.833 149 Q CB -0.470 27.940 28.738 -0.548 0.000 0.896 149 Q HN 0.355 nan 8.270 nan 0.000 0.434 150 T N -4.525 109.803 114.554 -0.376 0.000 2.990 150 T HA 0.040 4.390 4.350 0.000 0.000 0.249 150 T C -0.002 174.620 174.700 -0.129 0.000 1.039 150 T CA 0.322 62.325 62.100 -0.161 0.000 1.036 150 T CB -0.020 68.815 68.868 -0.054 0.000 0.994 150 T HN 0.374 nan 8.240 nan 0.000 0.489 151 H N -1.059 117.984 119.070 -0.044 0.000 2.781 151 H HA -0.144 4.412 4.556 0.000 0.000 0.301 151 H C 0.804 176.091 175.328 -0.069 0.000 1.124 151 H CA 0.537 56.550 56.048 -0.059 0.000 1.154 151 H CB -2.227 27.508 29.762 -0.045 0.000 1.355 151 H HN 0.499 nan 8.280 nan 0.000 0.385 152 C N 0.827 120.116 119.300 -0.018 0.000 3.098 152 C HA 0.513 4.973 4.460 0.000 0.000 0.265 152 C C 0.407 175.363 174.990 -0.056 0.000 1.572 152 C CA 0.307 59.310 59.018 -0.025 0.000 1.788 152 C CB -0.985 26.759 27.740 0.006 0.000 2.982 152 C HN 0.438 nan 8.230 nan 0.000 0.532 153 V N -0.972 118.880 119.914 -0.103 0.000 2.789 153 V HA 0.648 4.768 4.120 0.000 0.000 0.311 153 V C -0.808 175.198 176.094 -0.148 0.000 1.073 153 V CA -0.478 61.777 62.300 -0.074 0.000 0.921 153 V CB 1.383 33.188 31.823 -0.030 0.000 1.009 153 V HN 0.315 nan 8.190 nan 0.000 0.426 154 H N 1.654 120.703 119.070 -0.034 0.000 2.544 154 H HA 0.828 5.384 4.556 0.000 0.000 0.342 154 H C 0.191 175.473 175.328 -0.076 0.000 1.185 154 H CA 0.313 56.330 56.048 -0.053 0.000 1.264 154 H CB 2.345 32.062 29.762 -0.075 0.000 1.607 154 H HN 1.156 nan 8.280 nan 0.000 0.550 155 G N -0.475 108.351 108.800 0.044 0.000 2.619 155 G HA2 0.470 4.430 3.960 0.000 0.000 0.296 155 G HA3 0.470 4.430 3.960 0.000 0.000 0.296 155 G C -1.465 173.325 174.900 -0.183 0.000 1.334 155 G CA -0.328 44.673 45.100 -0.164 0.000 0.934 155 G HN 0.715 nan 8.290 nan 0.000 0.476 156 C N 0.439 119.534 119.300 -0.341 0.000 2.701 156 C HA 0.932 5.392 4.460 0.000 0.000 0.336 156 C C 0.393 175.360 174.990 -0.039 0.000 1.123 156 C CA 0.417 59.366 59.018 -0.115 0.000 1.326 156 C CB 0.626 28.334 27.740 -0.054 0.000 1.833 156 C HN 1.232 nan 8.230 nan 0.000 0.473 157 G N 4.211 113.170 108.800 0.265 0.000 2.658 157 G HA2 0.771 4.731 3.960 0.000 0.000 0.292 157 G HA3 0.771 4.731 3.960 0.000 0.000 0.292 157 G C -1.933 173.269 174.900 0.504 0.000 1.320 157 G CA -0.611 44.757 45.100 0.447 0.000 0.933 157 G HN 0.829 nan 8.290 nan 0.000 0.476 158 L N 0.465 121.902 121.223 0.357 0.000 2.365 158 L HA 0.554 4.895 4.340 0.000 0.000 0.273 158 L C -0.946 175.906 176.870 -0.030 0.000 1.000 158 L CA -0.828 54.125 54.840 0.188 0.000 0.819 158 L CB 2.556 44.649 42.059 0.057 0.000 1.284 158 L HN 0.543 nan 8.230 nan 0.000 0.418 159 W N 4.861 125.796 121.300 -0.609 0.000 2.538 159 W HA 0.419 5.080 4.660 0.000 0.000 0.322 159 W C -1.264 174.841 176.519 -0.690 0.000 1.028 159 W CA -0.499 56.328 57.345 -0.862 0.000 1.228 159 W CB 2.091 30.484 29.460 -1.778 0.000 1.356 159 W HN 0.777 nan 8.180 nan 0.000 0.452 160 N N 2.765 120.959 118.700 -0.844 0.000 2.732 160 N HA 0.300 5.040 4.740 0.000 0.000 0.259 160 N C -0.460 174.675 175.510 -0.625 0.000 1.402 160 N CA -0.636 51.978 53.050 -0.726 0.000 0.829 160 N CB 0.664 38.798 38.487 -0.588 0.000 1.495 160 N HN 0.404 nan 8.380 nan 0.000 0.511 161 N N -0.390 118.145 118.700 -0.275 0.000 2.710 161 N HA -0.193 4.547 4.740 0.000 0.000 0.249 161 N C 0.601 175.904 175.510 -0.344 0.000 1.059 161 N CA 1.441 54.359 53.050 -0.219 0.000 0.720 161 N CB -1.268 37.100 38.487 -0.198 0.000 0.983 161 N HN 1.274 nan 8.380 nan 0.000 0.544 162 G N -0.313 108.229 108.800 -0.431 0.000 2.198 162 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 162 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 162 G C -0.001 174.387 174.900 -0.853 0.000 1.025 162 G CA 0.974 45.877 45.100 -0.327 0.000 0.769 162 G HN 0.745 nan 8.290 nan 0.000 0.507 163 R N -1.099 118.408 120.500 -1.654 0.000 2.668 163 R HA 0.549 4.889 4.340 0.000 0.000 0.272 163 R C -1.165 174.360 176.300 -1.292 0.000 1.019 163 R CA -1.127 54.230 56.100 -1.239 0.000 0.894 163 R CB 1.022 30.973 30.300 -0.582 0.000 1.228 163 R HN 0.383 nan 8.270 nan 0.000 0.460 164 L N 4.063 124.995 121.223 -0.486 0.000 2.342 164 L HA 0.186 4.526 4.340 0.000 0.000 0.285 164 L C 1.220 178.030 176.870 -0.100 0.000 1.095 164 L CA 0.560 55.380 54.840 -0.033 0.000 0.843 164 L CB 1.088 43.325 42.059 0.296 0.000 1.201 164 L HN 0.788 nan 8.230 nan 0.000 0.445 165 Q N 3.855 123.573 119.800 -0.137 0.000 2.049 165 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 165 Q C -0.012 175.972 176.000 -0.027 0.000 0.971 165 Q CA 1.539 57.275 55.803 -0.112 0.000 0.833 165 Q CB 0.398 29.051 28.738 -0.143 0.000 0.896 165 Q HN 0.642 nan 8.270 nan 0.000 0.434 166 V N -3.481 116.449 119.914 0.027 0.000 3.147 166 V HA 0.597 4.718 4.120 0.000 0.000 0.306 166 V C -1.695 174.438 176.094 0.065 0.000 1.209 166 V CA -1.169 61.133 62.300 0.004 0.000 1.023 166 V CB 1.693 33.521 31.823 0.008 0.000 1.059 166 V HN 0.200 nan 8.190 nan 0.000 0.435 167 Y N 1.777 121.908 120.300 -0.282 0.000 2.399 167 Y HA 0.734 5.284 4.550 0.000 0.000 0.327 167 Y C -1.164 174.478 175.900 -0.430 0.000 1.111 167 Y CA -0.309 57.677 58.100 -0.190 0.000 1.047 167 Y CB 1.681 40.138 38.460 -0.004 0.000 1.259 167 Y HN 0.979 nan 8.280 nan 0.000 0.434 168 H N 4.584 123.384 119.070 -0.450 0.000 2.637 168 H HA 0.474 5.030 4.556 0.000 0.000 0.363 168 H C -1.065 173.996 175.328 -0.445 0.000 1.131 168 H CA -0.891 54.988 56.048 -0.282 0.000 1.183 168 H CB 2.381 32.069 29.762 -0.124 0.000 1.637 168 H HN 0.746 nan 8.280 nan 0.000 0.531 169 E N 1.034 121.161 120.200 -0.122 0.000 2.281 169 E HA 0.453 4.803 4.350 0.000 0.000 0.262 169 E C -1.007 175.570 176.600 -0.038 0.000 0.933 169 E CA -0.747 55.600 56.400 -0.089 0.000 0.809 169 E CB 2.719 32.407 29.700 -0.019 0.000 1.242 169 E HN 0.539 nan 8.360 nan 0.000 0.418 170 D N -1.003 119.381 120.400 -0.026 0.000 2.671 170 D HA 0.091 4.731 4.640 0.000 0.000 0.273 170 D C 0.376 176.676 176.300 -0.000 0.000 1.264 170 D CA -0.536 53.437 54.000 -0.045 0.000 0.788 170 D CB 1.633 42.382 40.800 -0.085 0.000 1.324 170 D HN 0.235 nan 8.370 nan 0.000 0.424 171 V N -0.645 119.259 119.914 -0.016 0.000 2.515 171 V HA 0.319 4.439 4.120 0.000 0.000 0.250 171 V C 0.952 177.098 176.094 0.088 0.000 1.058 171 V CA 1.413 63.729 62.300 0.026 0.000 1.064 171 V CB -0.870 30.957 31.823 0.007 0.000 0.675 171 V HN 0.435 nan 8.190 nan 0.000 0.461 172 G N 0.414 109.245 108.800 0.052 0.000 2.372 172 G HA2 0.505 4.465 3.960 0.000 0.000 0.323 172 G HA3 0.505 4.465 3.960 0.000 0.000 0.323 172 G C 0.688 175.601 174.900 0.022 0.000 1.152 172 G CA -0.365 44.779 45.100 0.073 0.000 0.906 172 G HN 0.510 nan 8.290 nan 0.000 0.460 173 R N 1.063 121.483 120.500 -0.133 0.000 2.120 173 R HA -0.106 4.234 4.340 0.000 0.000 0.234 173 R C 1.375 177.550 176.300 -0.208 0.000 1.123 173 R CA 1.432 57.330 56.100 -0.337 0.000 0.975 173 R CB -0.357 29.492 30.300 -0.752 0.000 0.866 173 R HN 0.653 nan 8.270 nan 0.000 0.446 174 H N 0.869 119.908 119.070 -0.052 0.000 2.357 174 H HA 0.032 4.588 4.556 0.000 0.000 0.301 174 H C 1.748 177.144 175.328 0.114 0.000 1.082 174 H CA 1.707 57.770 56.048 0.026 0.000 1.342 174 H CB -0.010 29.780 29.762 0.047 0.000 1.389 174 H HN 0.277 nan 8.280 nan 0.000 0.511 175 N N 0.577 119.428 118.700 0.252 0.000 2.104 175 N HA -0.140 4.600 4.740 0.000 0.000 0.190 175 N C 2.004 177.604 175.510 0.150 0.000 1.024 175 N CA 1.204 54.402 53.050 0.247 0.000 0.853 175 N CB -0.553 37.900 38.487 -0.057 0.000 1.008 175 N HN 0.395 nan 8.380 nan 0.000 0.424 176 A N 0.715 123.563 122.820 0.047 0.000 1.933 176 A HA -0.074 4.246 4.320 0.000 0.000 0.218 176 A C 2.532 180.137 177.584 0.035 0.000 1.175 176 A CA 1.290 53.335 52.037 0.014 0.000 0.628 176 A CB -0.740 18.243 19.000 -0.029 0.000 0.814 176 A HN 0.118 nan 8.150 nan 0.000 0.444 177 V N 0.480 120.413 119.914 0.032 0.000 2.307 177 V HA -0.220 3.900 4.120 0.000 0.000 0.245 177 V C 2.173 178.311 176.094 0.073 0.000 1.045 177 V CA 2.235 64.557 62.300 0.038 0.000 1.024 177 V CB -0.831 30.996 31.823 0.007 0.000 0.651 177 V HN 0.485 nan 8.190 nan 0.000 0.449 178 D N 0.186 120.670 120.400 0.140 0.000 2.149 178 D HA -0.201 4.439 4.640 0.000 0.000 0.194 178 D C 2.224 178.568 176.300 0.075 0.000 1.001 178 D CA 1.377 55.467 54.000 0.150 0.000 0.849 178 D CB -0.222 40.746 40.800 0.280 0.000 0.939 178 D HN 0.439 nan 8.370 nan 0.000 0.449 179 K N 0.111 120.552 120.400 0.067 0.000 2.097 179 K HA -0.060 4.260 4.320 0.000 0.000 0.206 179 K C 2.176 178.568 176.600 -0.347 0.000 1.049 179 K CA 0.477 56.647 56.287 -0.195 0.000 0.933 179 K CB -0.065 32.261 32.500 -0.291 0.000 0.717 179 K HN 0.017 nan 8.250 nan 0.000 0.442 180 V N 2.020 121.893 119.914 -0.069 0.000 2.343 180 V HA -0.231 3.889 4.120 0.000 0.000 0.247 180 V C 2.181 178.267 176.094 -0.013 0.000 1.051 180 V CA 1.563 63.905 62.300 0.071 0.000 1.036 180 V CB -0.388 31.514 31.823 0.133 0.000 0.654 180 V HN 0.280 nan 8.190 nan 0.000 0.451 181 L N 0.241 121.434 121.223 -0.050 0.000 2.046 181 L HA -0.104 4.236 4.340 0.000 0.000 0.208 181 L C 2.650 179.421 176.870 -0.164 0.000 1.077 181 L CA 1.792 56.550 54.840 -0.137 0.000 0.747 181 L CB -1.290 40.688 42.059 -0.136 0.000 0.896 181 L HN 0.474 nan 8.230 nan 0.000 0.432 182 G N -0.942 107.785 108.800 -0.122 0.000 2.422 182 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 182 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 182 G C 1.763 176.609 174.900 -0.091 0.000 1.146 182 G CA 0.893 45.928 45.100 -0.109 0.000 0.769 182 G HN 0.307 nan 8.290 nan 0.000 0.547 183 S N 0.369 116.021 115.700 -0.081 0.000 2.359 183 S HA -0.071 4.399 4.470 0.000 0.000 0.224 183 S C 2.300 176.887 174.600 -0.021 0.000 1.035 183 S CA 1.006 59.205 58.200 -0.002 0.000 1.018 183 S CB -0.231 63.045 63.200 0.126 0.000 0.876 183 S HN 0.402 nan 8.310 nan 0.000 0.448 184 I N 1.188 121.725 120.570 -0.054 0.000 2.179 184 I HA -0.181 3.989 4.170 0.000 0.000 0.242 184 I C 1.926 177.988 176.117 -0.092 0.000 1.088 184 I CA 1.128 62.382 61.300 -0.077 0.000 1.357 184 I CB -0.359 37.573 38.000 -0.114 0.000 1.051 184 I HN 0.222 nan 8.210 nan 0.000 0.409 185 L N 0.103 121.250 121.223 -0.127 0.000 2.275 185 L HA -0.128 4.212 4.340 0.000 0.000 0.215 185 L C 1.857 178.698 176.870 -0.049 0.000 1.119 185 L CA 0.871 55.647 54.840 -0.107 0.000 0.790 185 L CB -0.190 41.792 42.059 -0.129 0.000 0.919 185 L HN 0.294 nan 8.230 nan 0.000 0.443 186 L N -0.633 120.568 121.223 -0.037 0.000 2.653 186 L HA 0.257 4.597 4.340 0.000 0.000 0.231 186 L C 1.337 178.202 176.870 -0.009 0.000 1.153 186 L CA 0.202 55.033 54.840 -0.014 0.000 0.933 186 L CB -0.141 41.914 42.059 -0.006 0.000 1.175 186 L HN 0.362 nan 8.230 nan 0.000 0.473 187 G N 0.978 109.767 108.800 -0.017 0.000 2.179 187 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 187 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 187 G C 0.983 175.877 174.900 -0.009 0.000 1.010 187 G CA 0.405 45.497 45.100 -0.014 0.000 0.736 187 G HN 0.479 nan 8.290 nan 0.000 0.513 188 R N -0.274 120.225 120.500 -0.002 0.000 2.317 188 R HA 0.564 4.904 4.340 0.000 0.000 0.208 188 R C 1.001 177.304 176.300 0.004 0.000 0.914 188 R CA 0.940 57.045 56.100 0.009 0.000 1.060 188 R CB 0.454 30.775 30.300 0.034 0.000 1.015 188 R HN 0.831 nan 8.270 nan 0.000 0.498 189 A N 0.055 122.870 122.820 -0.010 0.000 2.610 189 A HA 0.482 4.802 4.320 0.000 0.000 0.291 189 A C -1.232 176.327 177.584 -0.042 0.000 1.086 189 A CA -0.602 51.420 52.037 -0.025 0.000 0.677 189 A CB 1.764 20.767 19.000 0.004 0.000 1.278 189 A HN -0.017 nan 8.150 nan 0.000 0.414 190 S N -0.043 115.619 115.700 -0.064 0.000 2.509 190 S HA 0.386 4.856 4.470 0.000 0.000 0.297 190 S C 0.994 175.554 174.600 -0.067 0.000 1.118 190 S CA -0.083 58.077 58.200 -0.066 0.000 1.074 190 S CB 0.700 63.853 63.200 -0.078 0.000 1.038 190 S HN 1.012 nan 8.310 nan 0.000 0.498 191 N N 3.812 122.483 118.700 -0.048 0.000 2.512 191 N HA -0.099 4.641 4.740 0.000 0.000 0.183 191 N C 0.141 175.639 175.510 -0.021 0.000 1.073 191 N CA 0.535 53.566 53.050 -0.031 0.000 0.911 191 N CB -0.779 37.697 38.487 -0.018 0.000 0.964 191 N HN 0.538 nan 8.380 nan 0.000 0.447 192 N N 0.439 119.120 118.700 -0.033 0.000 2.971 192 N HA 0.105 4.845 4.740 0.000 0.000 0.294 192 N C -1.398 173.995 175.510 -0.196 0.000 1.210 192 N CA -0.031 53.011 53.050 -0.012 0.000 1.157 192 N CB -0.217 38.290 38.487 0.033 0.000 1.450 192 N HN 0.119 nan 8.380 nan 0.000 0.527 193 S N -0.407 115.144 115.700 -0.248 0.000 2.588 193 S HA 0.734 5.204 4.470 0.000 0.000 0.269 193 S C -1.195 173.269 174.600 -0.227 0.000 1.157 193 S CA -0.872 57.010 58.200 -0.530 0.000 0.824 193 S CB 1.423 64.465 63.200 -0.264 0.000 1.126 193 S HN 0.391 nan 8.310 nan 0.000 0.464 194 A N 0.997 123.719 122.820 -0.164 0.000 2.301 194 A HA 0.764 5.084 4.320 0.000 0.000 0.312 194 A C -0.459 177.333 177.584 0.346 0.000 1.182 194 A CA -0.612 51.572 52.037 0.244 0.000 0.826 194 A CB 0.763 20.035 19.000 0.452 0.000 1.134 194 A HN 0.710 nan 8.150 nan 0.000 0.501 195 V N 3.588 123.715 119.914 0.356 0.000 2.427 195 V HA 0.586 4.706 4.120 0.000 0.000 0.286 195 V C -1.232 175.092 176.094 0.383 0.000 1.034 195 V CA -0.458 62.066 62.300 0.373 0.000 0.893 195 V CB 1.217 33.153 31.823 0.187 0.000 0.982 195 V HN 0.835 nan 8.190 nan 0.000 0.452 196 Y N 4.868 125.277 120.300 0.182 0.000 2.393 196 Y HA 0.713 5.263 4.550 0.000 0.000 0.341 196 Y C -0.127 175.732 175.900 -0.068 0.000 0.988 196 Y CA -0.225 57.773 58.100 -0.171 0.000 1.078 196 Y CB 2.134 40.080 38.460 -0.856 0.000 1.203 196 Y HN 0.681 nan 8.280 nan 0.000 0.453 197 T N 2.513 116.673 114.554 -0.657 0.000 2.900 197 T HA 0.248 4.598 4.350 0.000 0.000 0.295 197 T C 0.606 174.873 174.700 -0.721 0.000 1.044 197 T CA 0.037 61.814 62.100 -0.539 0.000 0.995 197 T CB 1.164 69.867 68.868 -0.276 0.000 1.072 197 T HN 0.801 nan 8.240 nan 0.000 0.473 198 T N 0.617 114.936 114.554 -0.391 0.000 3.118 198 T HA 0.286 4.636 4.350 0.000 0.000 0.260 198 T C 1.039 175.732 174.700 -0.011 0.000 1.139 198 T CA 0.248 62.236 62.100 -0.185 0.000 1.085 198 T CB -0.301 68.566 68.868 -0.001 0.000 0.934 198 T HN 0.681 nan 8.240 nan 0.000 0.518 199 G N 0.713 109.438 108.800 -0.124 0.000 2.504 199 G HA2 0.574 4.534 3.960 0.000 0.000 0.288 199 G HA3 0.574 4.534 3.960 0.000 0.000 0.288 199 G C -0.548 174.211 174.900 -0.236 0.000 1.182 199 G CA -1.210 43.731 45.100 -0.266 0.000 0.894 199 G HN 0.355 nan 8.290 nan 0.000 0.521 200 R N -0.741 119.627 120.500 -0.220 0.000 2.543 200 R HA 0.211 4.551 4.340 0.000 0.000 0.277 200 R C 0.100 176.271 176.300 -0.215 0.000 1.074 200 R CA -0.178 55.806 56.100 -0.193 0.000 1.076 200 R CB 0.733 30.951 30.300 -0.136 0.000 0.993 200 R HN 0.300 nan 8.270 nan 0.000 0.459 201 L N 3.968 125.068 121.223 -0.206 0.000 2.466 201 L HA 0.148 4.489 4.340 0.000 0.000 0.248 201 L C 0.621 177.404 176.870 -0.144 0.000 1.240 201 L CA -0.497 54.235 54.840 -0.179 0.000 1.180 201 L CB -0.537 41.414 42.059 -0.181 0.000 1.413 201 L HN 0.805 nan 8.230 nan 0.000 0.406 202 T N -3.205 111.280 114.554 -0.115 0.000 2.732 202 T HA 0.130 4.480 4.350 0.000 0.000 0.287 202 T C 1.504 176.197 174.700 -0.012 0.000 0.993 202 T CA -0.122 61.947 62.100 -0.052 0.000 0.966 202 T CB 1.178 70.040 68.868 -0.010 0.000 1.047 202 T HN 0.465 nan 8.240 nan 0.000 0.527 203 S N 0.245 115.957 115.700 0.020 0.000 2.359 203 S HA -0.246 4.224 4.470 0.000 0.000 0.222 203 S C 1.706 176.347 174.600 0.069 0.000 1.038 203 S CA 1.730 59.951 58.200 0.035 0.000 1.051 203 S CB -1.223 61.997 63.200 0.034 0.000 0.944 203 S HN 0.825 nan 8.310 nan 0.000 0.433 204 D N 1.033 121.505 120.400 0.119 0.000 2.182 204 D HA -0.075 4.565 4.640 0.000 0.000 0.201 204 D C 1.995 178.395 176.300 0.166 0.000 0.986 204 D CA 1.255 55.352 54.000 0.162 0.000 0.847 204 D CB -0.229 40.685 40.800 0.191 0.000 0.942 204 D HN 0.311 nan 8.370 nan 0.000 0.467 205 M N -0.317 119.337 119.600 0.091 0.000 2.099 205 M HA -0.099 4.381 4.480 0.000 0.000 0.262 205 M C 2.352 178.654 176.300 0.003 0.000 1.067 205 M CA 0.714 55.996 55.300 -0.030 0.000 1.124 205 M CB -0.842 31.656 32.600 -0.171 0.000 1.353 205 M HN -0.010 nan 8.290 nan 0.000 0.410 206 V N 0.615 120.530 119.914 0.001 0.000 2.307 206 V HA -0.243 3.877 4.120 0.000 0.000 0.245 206 V C 2.511 178.640 176.094 0.058 0.000 1.045 206 V CA 1.313 63.616 62.300 0.005 0.000 1.024 206 V CB -0.761 31.047 31.823 -0.024 0.000 0.651 206 V HN 0.322 nan 8.190 nan 0.000 0.449 207 L N 0.212 121.494 121.223 0.099 0.000 2.012 207 L HA -0.217 4.123 4.340 0.000 0.000 0.210 207 L C 2.428 179.415 176.870 0.194 0.000 1.073 207 L CA 2.054 57.002 54.840 0.180 0.000 0.748 207 L CB -0.683 41.465 42.059 0.148 0.000 0.891 207 L HN 0.241 nan 8.230 nan 0.000 0.431 208 K N -1.438 119.057 120.400 0.158 0.000 2.032 208 K HA -0.197 4.123 4.320 0.000 0.000 0.209 208 K C 2.112 178.832 176.600 0.200 0.000 1.048 208 K CA 1.831 58.238 56.287 0.199 0.000 0.927 208 K CB -0.601 31.997 32.500 0.163 0.000 0.712 208 K HN 0.447 nan 8.250 nan 0.000 0.441 209 C N 0.471 119.848 119.300 0.128 0.000 2.429 209 C HA -0.061 4.399 4.460 0.000 0.000 0.277 209 C C 2.929 177.990 174.990 0.119 0.000 1.262 209 C CA 0.757 59.834 59.018 0.098 0.000 1.733 209 C CB -0.924 26.852 27.740 0.060 0.000 2.010 209 C HN 0.555 nan 8.230 nan 0.000 0.483 210 A N 0.718 123.617 122.820 0.131 0.000 1.898 210 A HA -0.154 4.166 4.320 0.000 0.000 0.216 210 A C 2.280 180.043 177.584 0.297 0.000 1.181 210 A CA 1.249 53.370 52.037 0.140 0.000 0.620 210 A CB -0.512 18.480 19.000 -0.014 0.000 0.819 210 A HN 0.632 nan 8.150 nan 0.000 0.442 211 R N -0.984 119.733 120.500 0.362 0.000 2.081 211 R HA -0.048 4.292 4.340 0.000 0.000 0.235 211 R C 1.925 178.456 176.300 0.386 0.000 1.131 211 R CA 1.559 57.873 56.100 0.356 0.000 0.960 211 R CB -0.513 29.938 30.300 0.251 0.000 0.856 211 R HN 0.588 nan 8.270 nan 0.000 0.436 212 I N -0.060 120.699 120.570 0.315 0.000 3.111 212 I HA -0.052 4.118 4.170 0.000 0.000 0.272 212 I C 0.716 176.879 176.117 0.078 0.000 1.268 212 I CA 0.912 62.273 61.300 0.102 0.000 1.467 212 I CB 0.222 38.102 38.000 -0.199 0.000 1.087 212 I HN 0.484 nan 8.210 nan 0.000 0.467 213 G N 0.941 109.812 108.800 0.118 0.000 2.144 213 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 213 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 213 G C 0.230 175.175 174.900 0.074 0.000 0.988 213 G CA -0.239 44.918 45.100 0.096 0.000 0.659 213 G HN 0.286 nan 8.290 nan 0.000 0.522 214 I N 2.054 122.665 120.570 0.069 0.000 2.533 214 I HA 0.224 4.394 4.170 0.000 0.000 0.284 214 I C -0.292 175.873 176.117 0.081 0.000 1.109 214 I CA -1.694 59.648 61.300 0.069 0.000 1.412 214 I CB 1.376 39.416 38.000 0.066 0.000 1.396 214 I HN -0.026 nan 8.210 nan 0.000 0.543 215 P HA 0.168 nan 4.420 nan 0.000 0.252 215 P C 0.172 177.542 177.300 0.116 0.000 1.218 215 P CA 0.747 63.908 63.100 0.102 0.000 0.807 215 P CB 0.682 32.456 31.700 0.123 0.000 1.072 216 I N 0.802 121.465 120.570 0.156 0.000 2.439 216 I HA 0.365 4.535 4.170 0.000 0.000 0.285 216 I C -0.328 175.885 176.117 0.160 0.000 1.021 216 I CA -0.804 60.599 61.300 0.170 0.000 1.091 216 I CB 2.237 40.386 38.000 0.248 0.000 1.242 216 I HN -0.299 nan 8.210 nan 0.000 0.439 217 I N 6.997 127.636 120.570 0.115 0.000 2.411 217 I HA 0.463 4.633 4.170 0.000 0.000 0.284 217 I C -0.521 175.636 176.117 0.066 0.000 1.012 217 I CA -0.255 61.095 61.300 0.083 0.000 1.119 217 I CB 1.336 39.356 38.000 0.034 0.000 1.261 217 I HN 0.421 nan 8.210 nan 0.000 0.448 218 M N 4.641 124.286 119.600 0.075 0.000 2.465 218 M HA 0.540 5.020 4.480 0.000 0.000 0.316 218 M C -0.402 175.867 176.300 -0.052 0.000 1.121 218 M CA -0.495 54.843 55.300 0.064 0.000 0.934 218 M CB 2.386 35.080 32.600 0.156 0.000 1.692 218 M HN 0.482 nan 8.290 nan 0.000 0.444 219 S N 0.170 115.815 115.700 -0.092 0.000 2.549 219 S HA 0.445 4.915 4.470 0.000 0.000 0.280 219 S C 0.301 174.814 174.600 -0.145 0.000 1.109 219 S CA -0.736 57.325 58.200 -0.231 0.000 0.905 219 S CB 1.963 65.018 63.200 -0.242 0.000 1.081 219 S HN 0.880 nan 8.310 nan 0.000 0.477 220 R N 1.524 121.902 120.500 -0.203 0.000 2.285 220 R HA 0.029 4.369 4.340 0.000 0.000 0.213 220 R C 0.893 177.182 176.300 -0.018 0.000 1.068 220 R CA 1.569 57.666 56.100 -0.005 0.000 1.004 220 R CB -0.102 30.196 30.300 -0.003 0.000 0.873 220 R HN 0.648 nan 8.270 nan 0.000 0.467 221 T N -2.324 112.133 114.554 -0.161 0.000 2.565 221 T HA 0.265 4.615 4.350 0.000 0.000 0.253 221 T C -0.991 173.343 174.700 -0.609 0.000 0.868 221 T CA -0.124 61.840 62.100 -0.227 0.000 1.213 221 T CB 0.805 69.636 68.868 -0.060 0.000 1.518 221 T HN 0.231 nan 8.240 nan 0.000 0.474 222 S N 2.066 117.493 115.700 -0.455 0.000 2.672 222 S HA 0.777 5.247 4.470 0.000 0.000 0.276 222 S C -2.746 171.630 174.600 -0.372 0.000 1.207 222 S CA -1.108 56.780 58.200 -0.520 0.000 1.002 222 S CB 1.103 64.214 63.200 -0.149 0.000 0.998 222 S HN 0.599 nan 8.310 nan 0.000 0.542 223 P HA 0.387 nan 4.420 nan 0.000 0.285 223 P C -0.499 176.656 177.300 -0.241 0.000 1.269 223 P CA -0.668 62.224 63.100 -0.346 0.000 0.844 223 P CB 1.293 32.678 31.700 -0.525 0.000 1.094 224 S N -0.547 115.051 115.700 -0.170 0.000 2.707 224 S HA 0.227 4.697 4.470 0.000 0.000 0.276 224 S C 1.508 176.040 174.600 -0.114 0.000 1.179 224 S CA 0.224 58.358 58.200 -0.110 0.000 0.992 224 S CB 0.196 63.358 63.200 -0.063 0.000 1.030 224 S HN 0.514 nan 8.310 nan 0.000 0.554 225 S N 0.518 116.179 115.700 -0.066 0.000 2.402 225 S HA -0.052 4.418 4.470 0.000 0.000 0.229 225 S C 1.701 176.282 174.600 -0.032 0.000 1.021 225 S CA 0.572 58.746 58.200 -0.044 0.000 0.974 225 S CB -0.826 62.365 63.200 -0.014 0.000 0.800 225 S HN 0.651 nan 8.310 nan 0.000 0.484 226 L N 1.130 122.337 121.223 -0.026 0.000 2.095 226 L HA 0.111 4.451 4.340 0.000 0.000 0.204 226 L C 2.832 179.690 176.870 -0.020 0.000 1.080 226 L CA 1.183 56.017 54.840 -0.011 0.000 0.759 226 L CB -1.299 40.760 42.059 -0.000 0.000 0.914 226 L HN 0.540 nan 8.230 nan 0.000 0.439 227 G N 0.457 109.232 108.800 -0.042 0.000 2.529 227 G HA2 -0.366 3.595 3.960 0.000 0.000 0.219 227 G HA3 -0.366 3.595 3.960 0.000 0.000 0.219 227 G C 1.478 176.334 174.900 -0.073 0.000 1.177 227 G CA 1.132 46.196 45.100 -0.061 0.000 0.773 227 G HN 0.288 nan 8.290 nan 0.000 0.573 228 L N 1.418 122.583 121.223 -0.096 0.000 2.079 228 L HA 0.103 4.443 4.340 0.000 0.000 0.210 228 L C 3.057 179.908 176.870 -0.031 0.000 1.081 228 L CA 2.169 56.961 54.840 -0.079 0.000 0.752 228 L CB -0.880 41.124 42.059 -0.092 0.000 0.896 228 L HN 0.278 nan 8.230 nan 0.000 0.433 229 A N -1.070 121.738 122.820 -0.020 0.000 1.929 229 A HA -0.084 4.236 4.320 0.000 0.000 0.216 229 A C 2.251 179.830 177.584 -0.009 0.000 1.176 229 A CA 1.423 53.459 52.037 -0.001 0.000 0.628 229 A CB -0.646 18.361 19.000 0.012 0.000 0.816 229 A HN 0.466 nan 8.150 nan 0.000 0.444 230 L N -0.672 120.541 121.223 -0.015 0.000 2.046 230 L HA -0.205 4.135 4.340 0.000 0.000 0.208 230 L C 3.078 179.838 176.870 -0.183 0.000 1.077 230 L CA 1.131 55.943 54.840 -0.047 0.000 0.747 230 L CB -0.532 41.535 42.059 0.012 0.000 0.896 230 L HN 0.432 nan 8.230 nan 0.000 0.432 231 A N -0.037 122.708 122.820 -0.126 0.000 1.972 231 A HA -0.203 4.117 4.320 0.000 0.000 0.219 231 A C 2.314 179.828 177.584 -0.116 0.000 1.169 231 A CA 1.580 53.538 52.037 -0.132 0.000 0.635 231 A CB -0.284 18.677 19.000 -0.064 0.000 0.810 231 A HN 0.339 nan 8.150 nan 0.000 0.446 232 K N -1.023 119.335 120.400 -0.069 0.000 2.062 232 K HA -0.038 4.282 4.320 0.000 0.000 0.205 232 K C 2.307 178.872 176.600 -0.059 0.000 1.051 232 K CA 0.797 57.062 56.287 -0.038 0.000 0.941 232 K CB -0.163 32.338 32.500 0.002 0.000 0.719 232 K HN 0.150 nan 8.250 nan 0.000 0.440 233 R N 0.975 121.431 120.500 -0.074 0.000 2.091 233 R HA -0.105 4.235 4.340 0.000 0.000 0.238 233 R C 2.441 178.643 176.300 -0.164 0.000 1.136 233 R CA 2.061 58.131 56.100 -0.049 0.000 0.959 233 R CB -0.659 29.679 30.300 0.063 0.000 0.856 233 R HN 0.321 nan 8.270 nan 0.000 0.437 234 S N -1.690 113.721 115.700 -0.482 0.000 2.470 234 S HA 0.058 4.528 4.470 0.000 0.000 0.225 234 S C 1.401 175.873 174.600 -0.213 0.000 1.006 234 S CA 0.910 58.748 58.200 -0.603 0.000 0.934 234 S CB 0.373 62.934 63.200 -1.065 0.000 0.778 234 S HN 0.492 nan 8.310 nan 0.000 0.517 235 G N 0.763 109.479 108.800 -0.140 0.000 2.157 235 G HA2 -0.033 3.927 3.960 0.000 0.000 0.239 235 G HA3 -0.033 3.927 3.960 0.000 0.000 0.239 235 G C 0.180 175.057 174.900 -0.039 0.000 0.982 235 G CA -0.059 45.007 45.100 -0.056 0.000 0.650 235 G HN 1.225 nan 8.290 nan 0.000 0.527 236 A N 0.125 122.903 122.820 -0.070 0.000 2.340 236 A HA 0.719 5.039 4.320 0.000 0.000 0.268 236 A C 0.747 178.336 177.584 0.009 0.000 1.100 236 A CA 0.802 52.822 52.037 -0.029 0.000 0.803 236 A CB 0.453 19.419 19.000 -0.056 0.000 1.043 236 A HN 0.741 nan 8.150 nan 0.000 0.488 237 T N 2.162 116.742 114.554 0.043 0.000 2.814 237 T HA 0.387 4.737 4.350 0.000 0.000 0.297 237 T C -0.259 174.484 174.700 0.072 0.000 0.956 237 T CA 0.450 62.590 62.100 0.066 0.000 1.123 237 T CB -0.123 68.796 68.868 0.084 0.000 0.902 237 T HN 0.478 nan 8.240 nan 0.000 0.528 238 L N 5.261 126.534 121.223 0.084 0.000 2.325 238 L HA 0.661 5.001 4.340 0.000 0.000 0.281 238 L C -1.168 175.788 176.870 0.143 0.000 1.004 238 L CA -0.689 54.200 54.840 0.082 0.000 0.823 238 L CB 1.027 43.113 42.059 0.045 0.000 1.236 238 L HN 0.372 nan 8.230 nan 0.000 0.415 239 V N 4.442 124.424 119.914 0.113 0.000 2.448 239 V HA 0.846 4.966 4.120 0.000 0.000 0.295 239 V C 0.110 176.251 176.094 0.079 0.000 1.025 239 V CA -0.376 62.006 62.300 0.137 0.000 0.859 239 V CB 1.292 33.183 31.823 0.113 0.000 0.988 239 V HN 0.863 nan 8.190 nan 0.000 0.431 240 A N 2.730 125.623 122.820 0.121 0.000 2.386 240 A HA 0.837 5.157 4.320 0.000 0.000 0.308 240 A C -0.509 177.080 177.584 0.009 0.000 1.128 240 A CA -0.593 51.383 52.037 -0.101 0.000 0.789 240 A CB 0.552 19.386 19.000 -0.277 0.000 1.325 240 A HN 1.120 nan 8.150 nan 0.000 0.437 241 Y N -0.541 119.820 120.300 0.101 0.000 4.079 241 Y HA -0.220 4.330 4.550 0.000 0.000 0.223 241 Y C 0.904 176.852 175.900 0.080 0.000 1.155 241 Y CA 0.351 58.503 58.100 0.087 0.000 1.805 241 Y CB -2.676 35.844 38.460 0.099 0.000 1.571 241 Y HN 0.469 nan 8.280 nan 0.000 0.654 242 S N 2.278 118.069 115.700 0.153 0.000 2.546 242 S HA 0.284 4.754 4.470 0.000 0.000 0.290 242 S C 0.688 175.340 174.600 0.086 0.000 1.262 242 S CA -0.405 57.863 58.200 0.112 0.000 1.083 242 S CB 0.539 63.813 63.200 0.122 0.000 0.859 242 S HN 0.207 nan 8.310 nan 0.000 0.495 243 R N 3.122 123.642 120.500 0.034 0.000 2.854 243 R HA 0.336 4.676 4.340 0.000 0.000 0.271 243 R C -2.289 173.963 176.300 -0.080 0.000 0.994 243 R CA -2.445 53.653 56.100 -0.002 0.000 0.945 243 R CB -0.128 30.196 30.300 0.041 0.000 1.194 243 R HN 0.217 nan 8.270 nan 0.000 0.476 244 P HA -0.176 nan 4.420 nan 0.000 0.218 244 P C -0.091 177.144 177.300 -0.108 0.000 1.152 244 P CA 1.623 64.639 63.100 -0.141 0.000 0.857 244 P CB 0.344 31.992 31.700 -0.087 0.000 0.787 245 E N -2.056 118.152 120.200 0.012 0.000 2.968 245 E HA 0.247 4.597 4.350 0.000 0.000 0.202 245 E C 0.286 177.050 176.600 0.273 0.000 0.979 245 E CA -0.244 56.260 56.400 0.174 0.000 1.192 245 E CB 1.028 30.816 29.700 0.147 0.000 1.059 245 E HN 0.109 nan 8.360 nan 0.000 0.470 246 R N 1.756 122.371 120.500 0.193 0.000 2.604 246 R HA 0.474 4.814 4.340 0.000 0.000 0.261 246 R C -1.813 174.584 176.300 0.162 0.000 1.080 246 R CA -0.493 55.735 56.100 0.213 0.000 0.917 246 R CB 1.437 31.813 30.300 0.128 0.000 1.252 246 R HN 0.208 nan 8.270 nan 0.000 0.456 247 I N 0.110 120.800 120.570 0.199 0.000 2.841 247 I HA 0.485 4.655 4.170 0.000 0.000 0.298 247 I C -1.621 174.598 176.117 0.170 0.000 1.304 247 I CA -1.203 60.199 61.300 0.171 0.000 1.019 247 I CB 2.650 40.730 38.000 0.133 0.000 1.282 247 I HN 0.412 nan 8.210 nan 0.000 0.432 248 N N 3.750 122.572 118.700 0.204 0.000 2.501 248 N HA 0.475 5.215 4.740 0.000 0.000 0.245 248 N C -0.818 174.786 175.510 0.158 0.000 0.974 248 N CA -0.432 52.713 53.050 0.158 0.000 0.941 248 N CB 1.990 40.647 38.487 0.283 0.000 1.122 248 N HN 0.441 nan 8.380 nan 0.000 0.507 249 V N 3.004 122.959 119.914 0.067 0.000 2.455 249 V HA 0.169 4.289 4.120 0.000 0.000 0.273 249 V C 0.496 176.592 176.094 0.002 0.000 1.045 249 V CA 0.053 62.409 62.300 0.094 0.000 0.976 249 V CB 0.126 31.995 31.823 0.077 0.000 0.993 249 V HN 0.672 nan 8.190 nan 0.000 0.475 250 F N 2.725 122.700 119.950 0.042 0.000 2.731 250 F HA 0.309 4.836 4.527 0.000 0.000 0.298 250 F C 1.005 176.818 175.800 0.020 0.000 1.106 250 F CA 0.084 58.103 58.000 0.033 0.000 1.329 250 F CB 0.480 39.494 39.000 0.024 0.000 1.100 250 F HN 0.566 nan 8.300 nan 0.000 0.592 251 N N -1.044 117.759 118.700 0.172 0.000 2.598 251 N HA 0.476 5.216 4.740 0.000 0.000 0.263 251 N C -0.605 174.947 175.510 0.070 0.000 1.254 251 N CA 0.112 53.221 53.050 0.097 0.000 0.863 251 N CB 1.614 40.149 38.487 0.080 0.000 1.586 251 N HN 0.028 nan 8.380 nan 0.000 0.491 252 A N 1.649 124.498 122.820 0.047 0.000 2.560 252 A HA -0.117 4.204 4.320 0.000 0.000 0.299 252 A C -1.619 175.993 177.584 0.046 0.000 1.484 252 A CA 0.675 52.736 52.037 0.040 0.000 0.749 252 A CB -1.291 17.730 19.000 0.036 0.000 1.072 252 A HN 0.669 nan 8.150 nan 0.000 0.426 253 P HA -0.080 nan 4.420 nan 0.000 0.234 253 P C 0.879 178.203 177.300 0.041 0.000 1.167 253 P CA 1.217 64.345 63.100 0.047 0.000 0.763 253 P CB -0.112 31.609 31.700 0.035 0.000 0.835 254 E N 0.615 120.832 120.200 0.029 0.000 2.273 254 E HA -0.166 4.184 4.350 0.000 0.000 0.198 254 E C 1.789 178.400 176.600 0.019 0.000 1.002 254 E CA 0.973 57.385 56.400 0.021 0.000 0.828 254 E CB -0.780 28.929 29.700 0.015 0.000 0.747 254 E HN 0.310 nan 8.360 nan 0.000 0.491 255 R N 0.331 120.849 120.500 0.029 0.000 2.297 255 R HA 0.132 4.472 4.340 0.000 0.000 0.197 255 R C -0.078 176.233 176.300 0.018 0.000 0.943 255 R CA 0.024 56.133 56.100 0.016 0.000 1.038 255 R CB 0.323 30.645 30.300 0.037 0.000 0.957 255 R HN 0.165 nan 8.270 nan 0.000 0.484 256 I N 2.675 123.276 120.570 0.053 0.000 2.301 256 I HA 0.159 4.329 4.170 0.000 0.000 0.292 256 I C 0.537 176.702 176.117 0.081 0.000 1.046 256 I CA -0.361 60.992 61.300 0.089 0.000 1.282 256 I CB 0.220 38.310 38.000 0.150 0.000 1.409 256 I HN -0.018 nan 8.210 nan 0.000 0.484 257 L N 0.000 121.263 121.223 0.066 0.000 2.949 257 L HA 0.000 4.340 4.340 0.000 0.000 0.249 257 L CA 0.000 54.867 54.840 0.046 0.000 0.813 257 L CB 0.000 42.065 42.059 0.011 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502