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 3acc_1_A DATA FIRST_RESID 3 DATA SEQUENCE GMFTPGNGPV QISAEAIKKR VEELGGEIAR DYQGKTPHLI CVLNGAFIFM DATA SEQUENCE ADLVRAIPLP LTMDFIAISS YXXXXXXXXX XXLLKDLRLP IHGRDVIVVE DATA SEQUENCE DIVDTGLTLS YLLDYLEARK PASVRVAALL SKPSRRQVEV PIHYLGFEIE DATA SEQUENCE DAYVYGYGLD RAQFDRNLPF ITSIRPE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 3 G C 0.000 174.808 174.900 -0.154 0.000 0.946 3 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 4 M N 1.313 120.824 119.600 -0.149 0.000 2.520 4 M HA 0.497 4.973 4.480 -0.006 0.000 0.283 4 M C -1.126 175.114 176.300 -0.100 0.000 1.237 4 M CA -0.773 54.424 55.300 -0.171 0.000 0.885 4 M CB 2.624 35.204 32.600 -0.033 0.000 1.727 4 M HN 0.334 nan 8.290 nan 0.000 0.468 5 F N 1.101 121.132 119.950 0.136 0.000 2.506 5 F HA 0.338 4.862 4.527 -0.005 0.000 0.371 5 F C 0.547 176.533 175.800 0.310 0.000 1.078 5 F CA 0.025 58.145 58.000 0.201 0.000 1.195 5 F CB 0.448 39.574 39.000 0.211 0.000 1.099 5 F HN 0.317 nan 8.300 nan 0.000 0.548 6 T N 5.382 120.235 114.554 0.500 0.000 2.824 6 T HA 0.411 4.758 4.350 -0.006 0.000 0.282 6 T C -2.512 172.455 174.700 0.445 0.000 0.993 6 T CA -1.387 60.935 62.100 0.370 0.000 0.967 6 T CB 1.853 70.848 68.868 0.212 0.000 0.960 6 T HN 0.248 nan 8.240 nan 0.000 0.441 7 P HA 0.334 nan 4.420 nan 0.000 0.278 7 P C 0.367 177.760 177.300 0.155 0.000 1.238 7 P CA -0.261 62.933 63.100 0.157 0.000 0.794 7 P CB 0.773 32.359 31.700 -0.191 0.000 0.955 8 G N 1.580 110.486 108.800 0.177 0.000 2.588 8 G HA2 0.067 4.023 3.960 -0.006 0.000 0.278 8 G HA3 0.067 4.023 3.960 -0.006 0.000 0.278 8 G C 0.599 175.558 174.900 0.099 0.000 1.307 8 G CA -0.711 44.517 45.100 0.213 0.000 1.016 8 G HN 0.745 nan 8.290 nan 0.000 0.503 9 N N -0.769 117.990 118.700 0.099 0.000 2.235 9 N HA 0.182 4.919 4.740 -0.006 0.000 0.209 9 N C 0.949 176.486 175.510 0.045 0.000 1.122 9 N CA -0.206 52.875 53.050 0.052 0.000 0.845 9 N CB 0.500 39.014 38.487 0.046 0.000 1.004 9 N HN 0.529 nan 8.380 nan 0.000 0.499 10 G N 1.940 110.778 108.800 0.063 0.000 2.684 10 G HA2 0.103 4.059 3.960 -0.006 0.000 0.255 10 G HA3 0.103 4.059 3.960 -0.006 0.000 0.255 10 G C -1.123 173.785 174.900 0.013 0.000 1.219 10 G CA -0.928 44.205 45.100 0.055 0.000 0.901 10 G HN 0.057 nan 8.290 nan 0.000 0.548 11 P HA 0.009 nan 4.420 nan 0.000 0.229 11 P C 0.229 177.507 177.300 -0.038 0.000 1.160 11 P CA 0.410 63.503 63.100 -0.012 0.000 0.777 11 P CB 0.302 32.001 31.700 -0.002 0.000 0.814 12 V N 2.348 122.234 119.914 -0.047 0.000 2.370 12 V HA 0.300 4.417 4.120 -0.006 0.000 0.283 12 V C -0.017 176.003 176.094 -0.123 0.000 1.023 12 V CA -0.186 62.061 62.300 -0.088 0.000 0.857 12 V CB 1.365 33.136 31.823 -0.087 0.000 0.985 12 V HN 0.032 nan 8.190 nan 0.000 0.443 13 Q N 5.616 125.323 119.800 -0.156 0.000 2.271 13 Q HA 0.625 4.962 4.340 -0.006 0.000 0.268 13 Q C -1.282 174.575 176.000 -0.237 0.000 1.021 13 Q CA -0.298 55.393 55.803 -0.186 0.000 0.802 13 Q CB 3.169 31.801 28.738 -0.177 0.000 1.282 13 Q HN 0.710 nan 8.270 nan 0.000 0.431 14 I N 1.359 121.773 120.570 -0.260 0.000 2.500 14 I HA 0.227 4.393 4.170 -0.006 0.000 0.286 14 I C 0.428 176.406 176.117 -0.232 0.000 1.063 14 I CA -0.822 60.272 61.300 -0.343 0.000 1.062 14 I CB 2.104 39.743 38.000 -0.601 0.000 1.223 14 I HN 0.561 nan 8.210 nan 0.000 0.435 15 S N 4.197 119.780 115.700 -0.196 0.000 2.584 15 S HA 0.367 4.833 4.470 -0.006 0.000 0.270 15 S C 1.338 175.901 174.600 -0.062 0.000 1.346 15 S CA 0.073 58.206 58.200 -0.111 0.000 1.018 15 S CB 1.717 64.854 63.200 -0.104 0.000 0.899 15 S HN 0.760 nan 8.310 nan 0.000 0.542 16 A N 1.547 124.383 122.820 0.026 0.000 1.940 16 A HA -0.089 4.227 4.320 -0.006 0.000 0.219 16 A C 1.976 179.560 177.584 -0.000 0.000 1.176 16 A CA 1.865 53.913 52.037 0.018 0.000 0.631 16 A CB -1.095 17.955 19.000 0.084 0.000 0.814 16 A HN 0.912 nan 8.150 nan 0.000 0.446 17 E N 0.185 120.389 120.200 0.007 0.000 2.072 17 E HA 0.027 4.373 4.350 -0.006 0.000 0.191 17 E C 2.240 178.852 176.600 0.019 0.000 0.985 17 E CA 1.308 57.718 56.400 0.015 0.000 0.801 17 E CB -0.548 29.159 29.700 0.012 0.000 0.750 17 E HN 0.566 nan 8.360 nan 0.000 0.452 18 A N 0.779 123.601 122.820 0.003 0.000 1.877 18 A HA -0.150 4.167 4.320 -0.006 0.000 0.216 18 A C 2.285 179.954 177.584 0.141 0.000 1.186 18 A CA 1.242 53.312 52.037 0.054 0.000 0.620 18 A CB -0.717 18.273 19.000 -0.015 0.000 0.822 18 A HN 0.189 nan 8.150 nan 0.000 0.443 19 I N -0.385 120.200 120.570 0.024 0.000 2.179 19 I HA -0.293 3.874 4.170 -0.006 0.000 0.242 19 I C 2.558 178.697 176.117 0.037 0.000 1.088 19 I CA 1.937 63.244 61.300 0.011 0.000 1.357 19 I CB -0.264 37.507 38.000 -0.381 0.000 1.051 19 I HN 0.409 nan 8.210 nan 0.000 0.409 20 K N 1.559 121.972 120.400 0.023 0.000 2.044 20 K HA -0.288 4.028 4.320 -0.006 0.000 0.210 20 K C 2.253 178.888 176.600 0.059 0.000 1.049 20 K CA 1.914 58.236 56.287 0.058 0.000 0.927 20 K CB -0.122 32.410 32.500 0.053 0.000 0.713 20 K HN 0.146 nan 8.250 nan 0.000 0.443 21 K N 0.241 120.674 120.400 0.055 0.000 2.057 21 K HA -0.200 4.116 4.320 -0.006 0.000 0.207 21 K C 2.322 178.938 176.600 0.027 0.000 1.049 21 K CA 1.341 57.653 56.287 0.042 0.000 0.931 21 K CB -0.089 32.437 32.500 0.044 0.000 0.714 21 K HN -0.035 nan 8.250 nan 0.000 0.440 22 R N 0.683 121.201 120.500 0.030 0.000 2.075 22 R HA -0.050 4.287 4.340 -0.006 0.000 0.232 22 R C 1.956 178.242 176.300 -0.023 0.000 1.126 22 R CA 1.457 57.509 56.100 -0.079 0.000 0.963 22 R CB -0.690 29.419 30.300 -0.318 0.000 0.858 22 R HN 0.093 nan 8.270 nan 0.000 0.435 23 V N 1.168 121.122 119.914 0.066 0.000 2.407 23 V HA -0.208 3.908 4.120 -0.006 0.000 0.248 23 V C 1.964 178.095 176.094 0.062 0.000 1.055 23 V CA 2.175 64.561 62.300 0.143 0.000 1.049 23 V CB -0.497 31.462 31.823 0.227 0.000 0.662 23 V HN 0.422 nan 8.190 nan 0.000 0.455 24 E N -0.026 120.197 120.200 0.038 0.000 2.106 24 E HA -0.220 4.127 4.350 -0.006 0.000 0.192 24 E C 2.202 178.803 176.600 0.001 0.000 0.984 24 E CA 1.338 57.746 56.400 0.014 0.000 0.806 24 E CB -0.120 29.590 29.700 0.017 0.000 0.750 24 E HN 0.719 nan 8.360 nan 0.000 0.458 25 E N 0.865 121.065 120.200 0.001 0.000 2.072 25 E HA -0.136 4.210 4.350 -0.006 0.000 0.191 25 E C 2.243 178.845 176.600 0.003 0.000 0.985 25 E CA 0.672 57.071 56.400 -0.003 0.000 0.801 25 E CB -0.072 29.619 29.700 -0.015 0.000 0.750 25 E HN 0.227 nan 8.360 nan 0.000 0.452 26 L N 0.642 121.871 121.223 0.009 0.000 2.046 26 L HA -0.109 4.228 4.340 -0.006 0.000 0.208 26 L C 2.614 179.434 176.870 -0.082 0.000 1.077 26 L CA 1.216 56.066 54.840 0.016 0.000 0.747 26 L CB -0.749 41.358 42.059 0.080 0.000 0.896 26 L HN 0.252 nan 8.230 nan 0.000 0.432 27 G N -0.261 108.493 108.800 -0.077 0.000 2.418 27 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.217 27 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.217 27 G C 1.581 176.425 174.900 -0.093 0.000 1.158 27 G CA 0.744 45.773 45.100 -0.118 0.000 0.771 27 G HN 0.487 nan 8.290 nan 0.000 0.545 28 G N 0.290 109.062 108.800 -0.048 0.000 2.422 28 G HA2 -0.098 3.858 3.960 -0.006 0.000 0.218 28 G HA3 -0.098 3.858 3.960 -0.006 0.000 0.218 28 G C 1.598 176.491 174.900 -0.013 0.000 1.146 28 G CA 1.036 46.121 45.100 -0.025 0.000 0.769 28 G HN 0.515 nan 8.290 nan 0.000 0.547 29 E N -0.094 120.102 120.200 -0.006 0.000 2.047 29 E HA -0.052 4.295 4.350 -0.006 0.000 0.191 29 E C 2.520 179.131 176.600 0.019 0.000 0.987 29 E CA 0.574 57.005 56.400 0.052 0.000 0.799 29 E CB -0.128 29.661 29.700 0.149 0.000 0.752 29 E HN 0.463 nan 8.360 nan 0.000 0.449 30 I N 1.056 121.517 120.570 -0.181 0.000 2.179 30 I HA -0.293 3.874 4.170 -0.006 0.000 0.242 30 I C 2.587 178.715 176.117 0.019 0.000 1.088 30 I CA 0.979 62.146 61.300 -0.221 0.000 1.357 30 I CB -0.372 37.334 38.000 -0.490 0.000 1.051 30 I HN 0.098 nan 8.210 nan 0.000 0.409 31 A N 0.836 123.634 122.820 -0.037 0.000 1.892 31 A HA -0.296 4.021 4.320 -0.006 0.000 0.218 31 A C 2.444 180.058 177.584 0.049 0.000 1.188 31 A CA 2.208 54.248 52.037 0.004 0.000 0.631 31 A CB -0.757 18.231 19.000 -0.021 0.000 0.822 31 A HN 0.403 nan 8.150 nan 0.000 0.447 32 R N -0.533 119.993 120.500 0.043 0.000 2.070 32 R HA -0.163 4.174 4.340 -0.006 0.000 0.233 32 R C 1.475 177.806 176.300 0.052 0.000 1.137 32 R CA 1.887 58.013 56.100 0.043 0.000 0.945 32 R CB -0.405 29.919 30.300 0.040 0.000 0.845 32 R HN 0.441 nan 8.270 nan 0.000 0.430 33 D N -0.414 120.039 120.400 0.089 0.000 2.178 33 D HA -0.165 4.472 4.640 -0.006 0.000 0.201 33 D C 0.902 177.132 176.300 -0.116 0.000 0.980 33 D CA 1.315 55.328 54.000 0.022 0.000 0.842 33 D CB -0.104 40.764 40.800 0.113 0.000 0.948 33 D HN 0.396 nan 8.370 nan 0.000 0.472 34 Y N 0.198 120.492 120.300 -0.009 0.000 2.532 34 Y HA 0.168 4.717 4.550 -0.002 0.000 0.283 34 Y C 0.737 176.624 175.900 -0.021 0.000 1.181 34 Y CA -0.620 57.469 58.100 -0.019 0.000 1.256 34 Y CB 0.076 38.512 38.460 -0.041 0.000 1.112 34 Y HN -0.217 nan 8.280 nan 0.000 0.521 35 Q N 0.609 120.452 119.800 0.071 0.000 2.315 35 Q HA 0.245 4.581 4.340 -0.006 0.000 0.289 35 Q C 1.295 177.311 176.000 0.027 0.000 1.044 35 Q CA 1.430 57.258 55.803 0.042 0.000 0.920 35 Q CB 0.485 29.235 28.738 0.019 0.000 1.214 35 Q HN 0.642 nan 8.270 nan 0.000 0.392 36 G N 2.483 111.299 108.800 0.026 0.000 2.184 36 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.264 36 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.264 36 G C -0.125 174.791 174.900 0.027 0.000 0.975 36 G CA 0.558 45.669 45.100 0.017 0.000 0.642 36 G HN 0.511 nan 8.290 nan 0.000 0.536 37 K N -0.816 119.618 120.400 0.056 0.000 2.378 37 K HA 0.696 5.013 4.320 -0.006 0.000 0.244 37 K C -0.810 175.837 176.600 0.078 0.000 1.039 37 K CA -0.622 55.711 56.287 0.077 0.000 0.863 37 K CB 1.695 34.270 32.500 0.126 0.000 1.326 37 K HN 0.001 nan 8.250 nan 0.000 0.460 38 T N 3.573 118.169 114.554 0.070 0.000 3.241 38 T HA 0.236 4.582 4.350 -0.006 0.000 0.387 38 T C -2.477 172.246 174.700 0.037 0.000 1.451 38 T CA -1.305 60.818 62.100 0.039 0.000 1.363 38 T CB 0.702 69.584 68.868 0.023 0.000 1.074 38 T HN 0.366 nan 8.240 nan 0.000 0.598 39 P HA 0.123 nan 4.420 nan 0.000 0.270 39 P C -0.771 176.517 177.300 -0.019 0.000 1.223 39 P CA -0.265 62.791 63.100 -0.074 0.000 0.785 39 P CB 0.716 32.194 31.700 -0.370 0.000 0.923 40 H N 1.528 120.527 119.070 -0.118 0.000 2.792 40 H HA 0.466 5.018 4.556 -0.007 0.000 0.298 40 H C -1.077 174.171 175.328 -0.132 0.000 1.042 40 H CA -0.631 55.357 56.048 -0.100 0.000 1.300 40 H CB -0.285 29.443 29.762 -0.057 0.000 1.431 40 H HN 0.055 nan 8.280 nan 0.000 0.496 41 L N 6.505 127.462 121.223 -0.443 0.000 2.281 41 L HA 0.292 4.629 4.340 -0.006 0.000 0.285 41 L C -0.109 176.418 176.870 -0.572 0.000 1.074 41 L CA 0.141 54.718 54.840 -0.439 0.000 0.817 41 L CB 0.747 42.590 42.059 -0.361 0.000 1.168 41 L HN 0.666 nan 8.230 nan 0.000 0.434 42 I N 3.082 123.396 120.570 -0.426 0.000 2.328 42 I HA 0.183 4.350 4.170 -0.006 0.000 0.287 42 I C -0.088 175.855 176.117 -0.290 0.000 1.012 42 I CA -0.408 60.673 61.300 -0.366 0.000 1.195 42 I CB 1.224 39.118 38.000 -0.177 0.000 1.350 42 I HN 0.596 nan 8.210 nan 0.000 0.464 43 C N 7.778 126.816 119.300 -0.438 0.000 2.514 43 C HA 0.387 4.844 4.460 -0.006 0.000 0.392 43 C C 0.535 175.479 174.990 -0.077 0.000 1.294 43 C CA -0.290 58.555 59.018 -0.289 0.000 1.957 43 C CB 0.123 27.574 27.740 -0.481 0.000 2.541 43 C HN 0.553 nan 8.230 nan 0.000 0.569 44 V N 9.112 129.042 119.914 0.025 0.000 2.339 44 V HA 0.222 4.339 4.120 -0.006 0.000 0.261 44 V C 0.516 176.685 176.094 0.126 0.000 1.058 44 V CA 0.020 62.365 62.300 0.074 0.000 0.897 44 V CB 0.256 32.124 31.823 0.075 0.000 1.052 44 V HN 0.770 nan 8.190 nan 0.000 0.480 45 L N 4.091 125.401 121.223 0.146 0.000 2.464 45 L HA 0.306 4.643 4.340 -0.006 0.000 0.264 45 L C 1.314 178.249 176.870 0.108 0.000 1.199 45 L CA 0.190 55.124 54.840 0.156 0.000 0.818 45 L CB 0.443 42.584 42.059 0.137 0.000 1.102 45 L HN 0.605 nan 8.230 nan 0.000 0.473 46 N N 0.839 119.602 118.700 0.104 0.000 2.415 46 N HA -0.021 4.716 4.740 -0.006 0.000 0.174 46 N C 1.732 177.397 175.510 0.258 0.000 1.048 46 N CA 0.542 53.668 53.050 0.127 0.000 0.895 46 N CB 0.178 38.690 38.487 0.043 0.000 1.036 46 N HN 0.898 nan 8.380 nan 0.000 0.449 47 G N 1.042 109.958 108.800 0.194 0.000 2.485 47 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.221 47 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.221 47 G C 1.267 176.274 174.900 0.178 0.000 1.115 47 G CA 0.922 46.132 45.100 0.184 0.000 0.751 47 G HN 0.349 nan 8.290 nan 0.000 0.567 48 A N 0.403 123.349 122.820 0.211 0.000 2.308 48 A HA 0.422 4.738 4.320 -0.006 0.000 0.217 48 A C 1.755 179.453 177.584 0.190 0.000 1.216 48 A CA 0.508 52.673 52.037 0.213 0.000 0.864 48 A CB -0.426 18.713 19.000 0.231 0.000 0.902 48 A HN 0.586 nan 8.150 nan 0.000 0.499 49 F N -0.599 119.401 119.950 0.084 0.000 2.269 49 F HA -0.063 4.460 4.527 -0.006 0.000 0.301 49 F C 1.471 177.273 175.800 0.003 0.000 1.082 49 F CA 1.288 59.341 58.000 0.088 0.000 1.360 49 F CB -0.328 38.726 39.000 0.089 0.000 1.041 49 F HN 0.168 nan 8.300 nan 0.000 0.512 50 I N -0.756 119.232 120.570 -0.969 0.000 2.400 50 I HA -0.133 4.033 4.170 -0.006 0.000 0.248 50 I C 2.345 178.179 176.117 -0.471 0.000 1.109 50 I CA 0.754 61.487 61.300 -0.944 0.000 1.425 50 I CB -0.604 36.617 38.000 -1.297 0.000 1.094 50 I HN 0.213 nan 8.210 nan 0.000 0.425 51 F N 1.944 121.635 119.950 -0.430 0.000 2.126 51 F HA -0.292 4.230 4.527 -0.008 0.000 0.299 51 F C 2.413 178.192 175.800 -0.036 0.000 1.096 51 F CA 1.828 59.809 58.000 -0.033 0.000 1.255 51 F CB -0.449 38.612 39.000 0.102 0.000 0.997 51 F HN -0.001 nan 8.300 nan 0.000 0.479 52 M N 0.876 120.376 119.600 -0.167 0.000 2.080 52 M HA -0.080 4.396 4.480 -0.006 0.000 0.260 52 M C 2.306 178.505 176.300 -0.169 0.000 1.068 52 M CA 2.295 57.447 55.300 -0.247 0.000 1.109 52 M CB -1.029 31.520 32.600 -0.085 0.000 1.342 52 M HN 0.166 nan 8.290 nan 0.000 0.405 53 A N -0.110 122.660 122.820 -0.084 0.000 1.883 53 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 53 A C 1.887 179.435 177.584 -0.060 0.000 1.186 53 A CA 2.329 54.339 52.037 -0.045 0.000 0.624 53 A CB -1.224 17.750 19.000 -0.043 0.000 0.822 53 A HN 0.613 nan 8.150 nan 0.000 0.444 54 D N -0.727 119.641 120.400 -0.054 0.000 2.123 54 D HA -0.069 4.567 4.640 -0.006 0.000 0.200 54 D C 1.844 178.114 176.300 -0.050 0.000 0.976 54 D CA 1.005 55.006 54.000 0.003 0.000 0.831 54 D CB -0.450 40.429 40.800 0.133 0.000 0.974 54 D HN 0.316 nan 8.370 nan 0.000 0.469 55 L N 1.205 122.331 121.223 -0.162 0.000 1.994 55 L HA -0.159 4.178 4.340 -0.006 0.000 0.208 55 L C 2.404 179.151 176.870 -0.205 0.000 1.071 55 L CA 1.453 56.139 54.840 -0.256 0.000 0.745 55 L CB -0.761 40.942 42.059 -0.593 0.000 0.892 55 L HN 0.073 nan 8.230 nan 0.000 0.431 56 V N -2.295 117.499 119.914 -0.199 0.000 2.469 56 V HA -0.240 3.876 4.120 -0.006 0.000 0.251 56 V C 2.433 178.466 176.094 -0.101 0.000 1.064 56 V CA 1.861 64.068 62.300 -0.155 0.000 1.066 56 V CB -1.118 30.628 31.823 -0.130 0.000 0.667 56 V HN 0.487 nan 8.190 nan 0.000 0.461 57 R N 0.819 121.275 120.500 -0.074 0.000 2.339 57 R HA 0.315 4.652 4.340 -0.006 0.000 0.199 57 R C 1.691 177.965 176.300 -0.042 0.000 1.018 57 R CA 0.813 56.886 56.100 -0.044 0.000 1.036 57 R CB -0.186 30.100 30.300 -0.023 0.000 0.899 57 R HN 0.642 nan 8.270 nan 0.000 0.473 58 A N 0.447 123.230 122.820 -0.061 0.000 2.535 58 A HA 0.291 4.607 4.320 -0.006 0.000 0.273 58 A C 0.323 177.864 177.584 -0.073 0.000 1.267 58 A CA -0.262 51.743 52.037 -0.053 0.000 0.940 58 A CB 0.449 19.423 19.000 -0.044 0.000 1.101 58 A HN 0.079 nan 8.150 nan 0.000 0.521 59 I N 0.920 121.438 120.570 -0.087 0.000 2.502 59 I HA 0.238 4.405 4.170 -0.006 0.000 0.276 59 I C -2.580 173.496 176.117 -0.070 0.000 1.057 59 I CA -1.861 59.381 61.300 -0.098 0.000 1.163 59 I CB 1.997 39.907 38.000 -0.151 0.000 1.288 59 I HN -0.033 nan 8.210 nan 0.000 0.479 60 P HA 0.223 nan 4.420 nan 0.000 0.232 60 P C -0.736 176.548 177.300 -0.025 0.000 1.738 60 P CA 0.610 63.692 63.100 -0.030 0.000 0.948 60 P CB -0.138 31.550 31.700 -0.020 0.000 1.943 61 L N 1.173 122.376 121.223 -0.035 0.000 2.376 61 L HA 0.555 4.892 4.340 -0.006 0.000 0.258 61 L C -2.302 174.552 176.870 -0.027 0.000 1.013 61 L CA -2.536 52.289 54.840 -0.025 0.000 0.822 61 L CB 2.768 44.812 42.059 -0.026 0.000 1.388 61 L HN -0.087 nan 8.230 nan 0.000 0.413 62 P HA 0.385 nan 4.420 nan 0.000 0.282 62 P C -1.487 175.803 177.300 -0.017 0.000 1.262 62 P CA -0.220 62.873 63.100 -0.011 0.000 0.773 62 P CB 1.106 32.805 31.700 -0.001 0.000 0.879 63 L N 0.418 121.628 121.223 -0.021 0.000 2.600 63 L HA 0.866 5.203 4.340 -0.006 0.000 0.257 63 L C -0.344 176.525 176.870 -0.001 0.000 1.048 63 L CA -0.759 54.066 54.840 -0.025 0.000 0.869 63 L CB 1.418 43.430 42.059 -0.079 0.000 1.482 63 L HN 0.444 nan 8.230 nan 0.000 0.408 64 T N -1.559 113.015 114.554 0.034 0.000 2.907 64 T HA 0.932 5.278 4.350 -0.006 0.000 0.290 64 T C -0.392 174.326 174.700 0.030 0.000 1.066 64 T CA -0.803 61.352 62.100 0.091 0.000 1.012 64 T CB 1.766 70.749 68.868 0.191 0.000 1.184 64 T HN 0.993 nan 8.240 nan 0.000 0.522 65 M N 0.133 119.740 119.600 0.013 0.000 2.622 65 M HA 0.793 5.269 4.480 -0.006 0.000 0.276 65 M C -1.902 174.326 176.300 -0.120 0.000 1.265 65 M CA -0.940 54.221 55.300 -0.231 0.000 0.850 65 M CB 2.316 34.767 32.600 -0.247 0.000 1.720 65 M HN 0.608 nan 8.290 nan 0.000 0.465 66 D N -0.015 120.174 120.400 -0.352 0.000 2.596 66 D HA 0.710 5.347 4.640 -0.006 0.000 0.262 66 D C -2.110 173.963 176.300 -0.377 0.000 1.210 66 D CA -0.228 53.721 54.000 -0.085 0.000 0.873 66 D CB 2.571 43.422 40.800 0.085 0.000 1.408 66 D HN 0.577 nan 8.370 nan 0.000 0.441 67 F N 1.325 121.280 119.950 0.008 0.000 2.561 67 F HA 0.494 5.019 4.527 -0.004 0.000 0.313 67 F C 0.007 175.819 175.800 0.020 0.000 1.126 67 F CA -0.920 57.084 58.000 0.007 0.000 0.918 67 F CB 1.792 40.792 39.000 0.000 0.000 1.199 67 F HN 0.130 nan 8.300 nan 0.000 0.444 68 I N 0.729 121.391 120.570 0.152 0.000 2.969 68 I HA 0.960 5.126 4.170 -0.006 0.000 0.307 68 I C -1.567 174.597 176.117 0.078 0.000 1.149 68 I CA -1.319 60.042 61.300 0.101 0.000 1.008 68 I CB 1.365 39.408 38.000 0.072 0.000 1.232 68 I HN 0.584 nan 8.210 nan 0.000 0.435 69 A N 5.258 128.104 122.820 0.043 0.000 2.365 69 A HA 0.904 5.220 4.320 -0.006 0.000 0.318 69 A C -0.986 176.596 177.584 -0.002 0.000 1.091 69 A CA -0.645 51.410 52.037 0.030 0.000 0.763 69 A CB 1.428 20.442 19.000 0.022 0.000 1.248 69 A HN 0.931 nan 8.150 nan 0.000 0.442 70 I N 0.807 121.382 120.570 0.008 0.000 2.841 70 I HA 0.578 4.744 4.170 -0.006 0.000 0.298 70 I C -0.994 175.137 176.117 0.023 0.000 1.304 70 I CA -0.150 61.144 61.300 -0.009 0.000 1.019 70 I CB 2.312 40.302 38.000 -0.016 0.000 1.282 70 I HN 0.603 nan 8.210 nan 0.000 0.432 71 S N 3.167 118.881 115.700 0.022 0.000 2.568 71 S HA 0.389 4.856 4.470 -0.006 0.000 0.293 71 S C -0.692 173.963 174.600 0.092 0.000 1.089 71 S CA -0.470 57.766 58.200 0.060 0.000 0.945 71 S CB 1.862 65.095 63.200 0.055 0.000 1.077 71 S HN 0.653 nan 8.310 nan 0.000 0.485 72 S N 1.446 117.230 115.700 0.140 0.000 2.552 72 S HA 0.379 4.846 4.470 -0.006 0.000 0.289 72 S C -0.736 174.049 174.600 0.308 0.000 1.304 72 S CA 0.433 58.737 58.200 0.173 0.000 1.063 72 S CB -0.801 62.517 63.200 0.197 0.000 0.848 72 S HN 0.553 nan 8.310 nan 0.000 0.499 86 L N 0.548 121.736 121.223 -0.059 0.000 2.072 86 L HA 0.112 4.448 4.340 -0.006 0.000 0.205 86 L C 0.998 177.855 176.870 -0.022 0.000 1.079 86 L CA 0.887 55.708 54.840 -0.032 0.000 0.752 86 L CB -0.075 41.974 42.059 -0.015 0.000 0.906 86 L HN 0.514 nan 8.230 nan 0.000 0.436 87 K N 0.624 121.016 120.400 -0.015 0.000 2.358 87 K HA 0.260 4.577 4.320 -0.006 0.000 0.260 87 K C -1.261 175.349 176.600 0.017 0.000 0.956 87 K CA -0.606 55.686 56.287 0.010 0.000 0.834 87 K CB 1.554 34.073 32.500 0.031 0.000 1.102 87 K HN -0.123 nan 8.250 nan 0.000 0.431 88 D N 2.283 122.703 120.400 0.034 0.000 2.383 88 D HA 0.210 4.846 4.640 -0.006 0.000 0.248 88 D C 0.004 176.371 176.300 0.112 0.000 1.170 88 D CA -0.236 53.806 54.000 0.072 0.000 0.977 88 D CB 0.765 41.614 40.800 0.081 0.000 1.120 88 D HN 0.331 nan 8.370 nan 0.000 0.481 89 L N 0.997 122.317 121.223 0.162 0.000 2.439 89 L HA 0.299 4.636 4.340 -0.006 0.000 0.269 89 L C 1.590 178.534 176.870 0.124 0.000 1.179 89 L CA 0.039 54.976 54.840 0.163 0.000 0.828 89 L CB 0.778 42.953 42.059 0.193 0.000 1.106 89 L HN 0.420 nan 8.230 nan 0.000 0.467 90 R N 1.358 121.932 120.500 0.123 0.000 2.225 90 R HA 0.259 4.595 4.340 -0.006 0.000 0.194 90 R C -0.279 176.064 176.300 0.072 0.000 0.949 90 R CA -0.106 56.049 56.100 0.092 0.000 1.088 90 R CB 0.435 30.793 30.300 0.097 0.000 1.106 90 R HN 0.365 nan 8.270 nan 0.000 0.566 91 L N 1.770 123.045 121.223 0.086 0.000 2.334 91 L HA 0.464 4.801 4.340 -0.006 0.000 0.275 91 L C -2.197 174.640 176.870 -0.055 0.000 1.036 91 L CA -2.153 52.693 54.840 0.010 0.000 0.807 91 L CB 1.106 43.170 42.059 0.008 0.000 1.231 91 L HN -0.013 nan 8.230 nan 0.000 0.438 92 P HA 0.195 nan 4.420 nan 0.000 0.271 92 P C 0.440 177.641 177.300 -0.166 0.000 1.216 92 P CA -0.026 63.025 63.100 -0.081 0.000 0.776 92 P CB 0.490 32.161 31.700 -0.048 0.000 0.881 93 I N -1.800 118.729 120.570 -0.069 0.000 4.327 93 I HA 0.267 4.433 4.170 -0.006 0.000 0.331 93 I C 0.539 176.650 176.117 -0.011 0.000 1.348 93 I CA -0.201 61.062 61.300 -0.061 0.000 1.152 93 I CB -0.345 37.674 38.000 0.030 0.000 1.151 93 I HN 0.175 nan 8.210 nan 0.000 0.410 94 H N 2.761 121.793 119.070 -0.062 0.000 3.004 94 H HA 0.361 4.914 4.556 -0.005 0.000 0.316 94 H C 1.413 176.717 175.328 -0.039 0.000 1.014 94 H CA 1.259 57.280 56.048 -0.046 0.000 1.454 94 H CB 0.567 30.302 29.762 -0.044 0.000 1.472 94 H HN 0.503 nan 8.280 nan 0.000 0.571 95 G N 4.384 112.847 108.800 -0.561 0.000 2.184 95 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.264 95 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.264 95 G C 0.402 175.206 174.900 -0.160 0.000 0.975 95 G CA 0.271 45.142 45.100 -0.383 0.000 0.642 95 G HN 0.662 nan 8.290 nan 0.000 0.536 96 R N 0.730 121.166 120.500 -0.107 0.000 2.532 96 R HA 0.431 4.767 4.340 -0.006 0.000 0.272 96 R C -0.624 175.681 176.300 0.007 0.000 1.032 96 R CA -0.785 55.290 56.100 -0.042 0.000 1.089 96 R CB 0.440 30.710 30.300 -0.051 0.000 1.098 96 R HN 0.158 nan 8.270 nan 0.000 0.526 97 D N 1.777 122.211 120.400 0.056 0.000 2.441 97 D HA 0.138 4.774 4.640 -0.006 0.000 0.221 97 D C -0.252 176.118 176.300 0.117 0.000 1.156 97 D CA -0.143 53.929 54.000 0.120 0.000 0.896 97 D CB 1.038 41.968 40.800 0.216 0.000 1.028 97 D HN 0.013 nan 8.370 nan 0.000 0.509 98 V N 3.464 123.434 119.914 0.094 0.000 2.546 98 V HA 0.332 4.449 4.120 -0.006 0.000 0.284 98 V C 0.702 176.807 176.094 0.018 0.000 1.050 98 V CA -0.450 61.891 62.300 0.069 0.000 0.981 98 V CB 1.476 33.354 31.823 0.091 0.000 0.990 98 V HN 0.325 nan 8.190 nan 0.000 0.474 99 I N 4.667 125.196 120.570 -0.067 0.000 2.439 99 I HA 0.327 4.494 4.170 -0.006 0.000 0.283 99 I C -0.463 175.606 176.117 -0.080 0.000 1.023 99 I CA -0.653 60.598 61.300 -0.082 0.000 1.100 99 I CB 1.953 39.819 38.000 -0.224 0.000 1.238 99 I HN 0.275 nan 8.210 nan 0.000 0.445 100 V N 7.185 127.099 119.914 0.000 0.000 2.530 100 V HA 0.204 4.321 4.120 -0.006 0.000 0.282 100 V C 0.182 176.290 176.094 0.024 0.000 1.048 100 V CA -0.396 61.908 62.300 0.007 0.000 0.997 100 V CB 1.606 33.467 31.823 0.062 0.000 0.987 100 V HN 0.386 nan 8.190 nan 0.000 0.477 101 V N 4.597 124.502 119.914 -0.015 0.000 2.334 101 V HA 0.456 4.572 4.120 -0.006 0.000 0.281 101 V C -0.098 176.073 176.094 0.128 0.000 1.016 101 V CA -0.452 61.869 62.300 0.034 0.000 0.832 101 V CB 1.397 33.143 31.823 -0.128 0.000 0.999 101 V HN 0.964 nan 8.190 nan 0.000 0.439 102 E N 2.802 123.138 120.200 0.226 0.000 2.249 102 E HA 0.412 4.758 4.350 -0.006 0.000 0.263 102 E C 0.368 177.095 176.600 0.212 0.000 0.950 102 E CA -0.531 55.980 56.400 0.184 0.000 0.827 102 E CB 1.751 31.526 29.700 0.125 0.000 1.220 102 E HN 0.651 nan 8.360 nan 0.000 0.411 103 D N 2.459 122.936 120.400 0.128 0.000 2.146 103 D HA 0.054 4.690 4.640 -0.006 0.000 0.209 103 D C 0.590 176.879 176.300 -0.019 0.000 0.973 103 D CA 0.615 54.652 54.000 0.062 0.000 0.860 103 D CB 0.257 41.100 40.800 0.071 0.000 1.015 103 D HN 0.351 nan 8.370 nan 0.000 0.465 104 I N -0.063 120.507 120.570 -0.000 0.000 2.775 104 I HA 0.301 4.467 4.170 -0.006 0.000 0.295 104 I C -1.826 174.289 176.117 -0.004 0.000 1.287 104 I CA -1.044 60.242 61.300 -0.022 0.000 1.029 104 I CB 2.451 40.422 38.000 -0.047 0.000 1.282 104 I HN -0.240 nan 8.210 nan 0.000 0.426 105 V N 7.173 127.083 119.914 -0.007 0.000 2.350 105 V HA 0.254 4.370 4.120 -0.006 0.000 0.276 105 V C -0.032 176.056 176.094 -0.009 0.000 1.028 105 V CA -0.095 62.203 62.300 -0.003 0.000 0.860 105 V CB 1.043 32.863 31.823 -0.004 0.000 0.990 105 V HN 0.811 nan 8.190 nan 0.000 0.453 106 D N 3.528 123.925 120.400 -0.005 0.000 2.525 106 D HA -0.023 4.614 4.640 -0.006 0.000 0.261 106 D C 2.095 178.393 176.300 -0.004 0.000 1.379 106 D CA 1.409 55.409 54.000 0.001 0.000 1.074 106 D CB 0.229 41.039 40.800 0.016 0.000 0.939 106 D HN 0.535 nan 8.370 nan 0.000 0.272 107 T N -2.906 111.646 114.554 -0.004 0.000 3.023 107 T HA 0.240 4.587 4.350 -0.006 0.000 0.266 107 T C 1.660 176.333 174.700 -0.046 0.000 1.093 107 T CA 1.335 63.425 62.100 -0.018 0.000 1.129 107 T CB 0.002 68.860 68.868 -0.016 0.000 0.899 107 T HN 0.508 nan 8.240 nan 0.000 0.491 108 G N 0.727 109.498 108.800 -0.049 0.000 2.195 108 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.246 108 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.246 108 G C 0.678 175.508 174.900 -0.118 0.000 0.984 108 G CA 0.320 45.381 45.100 -0.065 0.000 0.633 108 G HN 0.504 nan 8.290 nan 0.000 0.525 109 L N 0.463 121.590 121.223 -0.160 0.000 1.970 109 L HA -0.124 4.212 4.340 -0.006 0.000 0.212 109 L C 3.051 179.759 176.870 -0.270 0.000 1.071 109 L CA 2.795 57.452 54.840 -0.306 0.000 0.751 109 L CB -0.716 41.139 42.059 -0.340 0.000 0.889 109 L HN 0.389 nan 8.230 nan 0.000 0.432 110 T N 0.190 114.692 114.554 -0.086 0.000 2.652 110 T HA -0.255 4.091 4.350 -0.006 0.000 0.267 110 T C 1.702 176.428 174.700 0.043 0.000 1.039 110 T CA 1.728 63.853 62.100 0.040 0.000 1.153 110 T CB -0.387 68.513 68.868 0.053 0.000 0.863 110 T HN 0.185 nan 8.240 nan 0.000 0.428 111 L N 1.059 122.287 121.223 0.007 0.000 2.131 111 L HA 0.015 4.351 4.340 -0.006 0.000 0.210 111 L C 2.575 179.455 176.870 0.016 0.000 1.092 111 L CA 1.702 56.558 54.840 0.027 0.000 0.759 111 L CB -1.028 41.043 42.059 0.020 0.000 0.903 111 L HN 0.192 nan 8.230 nan 0.000 0.435 112 S N -1.711 113.950 115.700 -0.064 0.000 2.356 112 S HA -0.217 4.249 4.470 -0.006 0.000 0.223 112 S C 2.023 176.609 174.600 -0.022 0.000 1.032 112 S CA 1.284 59.425 58.200 -0.098 0.000 1.005 112 S CB -0.430 62.625 63.200 -0.241 0.000 0.867 112 S HN 0.562 nan 8.310 nan 0.000 0.449 113 Y N 1.196 121.497 120.300 0.001 0.000 2.145 113 Y HA 0.003 4.550 4.550 -0.005 0.000 0.286 113 Y C 2.248 178.187 175.900 0.066 0.000 1.145 113 Y CA 0.832 58.943 58.100 0.018 0.000 1.148 113 Y CB -1.029 37.419 38.460 -0.019 0.000 0.981 113 Y HN 0.288 nan 8.280 nan 0.000 0.507 114 L N -0.119 121.239 121.223 0.225 0.000 2.042 114 L HA -0.195 4.141 4.340 -0.006 0.000 0.210 114 L C 2.032 179.029 176.870 0.212 0.000 1.076 114 L CA 1.658 56.614 54.840 0.194 0.000 0.749 114 L CB -0.991 41.147 42.059 0.131 0.000 0.893 114 L HN 0.204 nan 8.230 nan 0.000 0.432 115 L N -0.737 120.577 121.223 0.151 0.000 2.046 115 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 115 L C 2.278 179.226 176.870 0.130 0.000 1.077 115 L CA 1.357 56.272 54.840 0.124 0.000 0.747 115 L CB -0.883 41.229 42.059 0.089 0.000 0.896 115 L HN 0.303 nan 8.230 nan 0.000 0.432 116 D N -0.845 119.644 120.400 0.149 0.000 2.117 116 D HA -0.227 4.409 4.640 -0.006 0.000 0.198 116 D C 1.917 178.313 176.300 0.160 0.000 0.982 116 D CA 1.237 55.322 54.000 0.141 0.000 0.828 116 D CB -0.189 40.709 40.800 0.163 0.000 0.967 116 D HN 0.293 nan 8.370 nan 0.000 0.464 117 Y N 1.656 122.006 120.300 0.083 0.000 2.128 117 Y HA -0.169 4.377 4.550 -0.006 0.000 0.284 117 Y C 2.256 178.192 175.900 0.060 0.000 1.154 117 Y CA 1.361 59.500 58.100 0.065 0.000 1.149 117 Y CB -0.461 38.037 38.460 0.064 0.000 0.976 117 Y HN -0.103 nan 8.280 nan 0.000 0.505 118 L N -0.269 121.009 121.223 0.092 0.000 2.093 118 L HA -0.176 4.160 4.340 -0.006 0.000 0.208 118 L C 2.380 179.235 176.870 -0.026 0.000 1.085 118 L CA 1.695 56.537 54.840 0.004 0.000 0.755 118 L CB -0.562 41.558 42.059 0.101 0.000 0.904 118 L HN 0.157 nan 8.230 nan 0.000 0.435 119 E N 0.487 120.696 120.200 0.015 0.000 2.204 119 E HA -0.167 4.180 4.350 -0.006 0.000 0.195 119 E C 2.130 178.726 176.600 -0.007 0.000 0.990 119 E CA 1.145 57.553 56.400 0.014 0.000 0.821 119 E CB -0.065 29.656 29.700 0.035 0.000 0.750 119 E HN 0.382 nan 8.360 nan 0.000 0.477 120 A N 0.496 123.291 122.820 -0.041 0.000 1.972 120 A HA -0.164 4.153 4.320 -0.006 0.000 0.219 120 A C 1.923 179.471 177.584 -0.059 0.000 1.169 120 A CA 1.336 53.341 52.037 -0.054 0.000 0.635 120 A CB -0.334 18.613 19.000 -0.089 0.000 0.810 120 A HN 0.140 nan 8.150 nan 0.000 0.446 121 R N -0.659 119.791 120.500 -0.083 0.000 2.310 121 R HA 0.082 4.418 4.340 -0.006 0.000 0.202 121 R C -0.483 175.880 176.300 0.106 0.000 0.933 121 R CA 0.305 56.387 56.100 -0.029 0.000 1.054 121 R CB -0.105 30.150 30.300 -0.075 0.000 0.985 121 R HN 0.488 nan 8.270 nan 0.000 0.489 122 K N 0.823 121.266 120.400 0.072 0.000 3.939 122 K HA -0.121 4.195 4.320 -0.006 0.000 0.281 122 K C -2.534 174.062 176.600 -0.007 0.000 0.981 122 K CA 0.030 56.367 56.287 0.083 0.000 0.833 122 K CB -0.977 31.632 32.500 0.182 0.000 1.501 122 K HN 0.255 nan 8.250 nan 0.000 0.445 123 P HA 0.038 nan 4.420 nan 0.000 0.276 123 P C 0.470 177.717 177.300 -0.087 0.000 1.261 123 P CA -0.023 63.039 63.100 -0.065 0.000 0.800 123 P CB 1.058 32.755 31.700 -0.004 0.000 1.066 124 A N 0.911 123.677 122.820 -0.090 0.000 1.968 124 A HA 0.069 4.386 4.320 -0.006 0.000 0.217 124 A C 0.982 178.547 177.584 -0.031 0.000 1.169 124 A CA 1.689 53.682 52.037 -0.073 0.000 0.638 124 A CB -0.792 18.170 19.000 -0.063 0.000 0.812 124 A HN 0.762 nan 8.150 nan 0.000 0.446 125 S N -3.040 112.658 115.700 -0.003 0.000 2.578 125 S HA 0.576 5.043 4.470 -0.006 0.000 0.272 125 S C -1.342 173.278 174.600 0.034 0.000 1.145 125 S CA -0.508 57.697 58.200 0.010 0.000 0.835 125 S CB 1.448 64.652 63.200 0.006 0.000 1.104 125 S HN 0.567 nan 8.310 nan 0.000 0.458 126 V N 1.474 121.399 119.914 0.019 0.000 2.668 126 V HA 0.666 4.783 4.120 -0.006 0.000 0.304 126 V C -0.381 175.688 176.094 -0.042 0.000 1.071 126 V CA -0.545 61.771 62.300 0.027 0.000 0.894 126 V CB 1.801 33.654 31.823 0.049 0.000 1.008 126 V HN 0.951 nan 8.190 nan 0.000 0.425 127 R N 2.317 122.790 120.500 -0.044 0.000 2.854 127 R HA 0.885 5.221 4.340 -0.006 0.000 0.271 127 R C -1.642 174.721 176.300 0.105 0.000 0.994 127 R CA -0.823 55.131 56.100 -0.243 0.000 0.945 127 R CB 2.773 32.956 30.300 -0.194 0.000 1.194 127 R HN 0.489 nan 8.270 nan 0.000 0.476 128 V N 1.089 121.216 119.914 0.355 0.000 2.604 128 V HA 0.662 4.779 4.120 -0.006 0.000 0.305 128 V C -0.590 175.716 176.094 0.355 0.000 1.043 128 V CA -0.826 61.659 62.300 0.308 0.000 0.888 128 V CB 1.715 33.688 31.823 0.250 0.000 0.995 128 V HN 0.899 nan 8.190 nan 0.000 0.429 129 A N 3.531 126.534 122.820 0.305 0.000 2.330 129 A HA 0.967 5.284 4.320 -0.006 0.000 0.313 129 A C -0.258 177.555 177.584 0.382 0.000 1.124 129 A CA -0.286 51.976 52.037 0.375 0.000 0.774 129 A CB 1.396 20.559 19.000 0.272 0.000 1.198 129 A HN 1.472 nan 8.150 nan 0.000 0.465 130 A N 1.988 124.998 122.820 0.317 0.000 2.398 130 A HA 0.589 4.905 4.320 -0.006 0.000 0.301 130 A C 0.325 177.828 177.584 -0.135 0.000 1.041 130 A CA -0.438 51.691 52.037 0.152 0.000 0.711 130 A CB 0.881 19.925 19.000 0.073 0.000 1.240 130 A HN 1.591 nan 8.150 nan 0.000 0.420 131 L N 2.341 123.216 121.223 -0.580 0.000 2.046 131 L HA 0.207 4.543 4.340 -0.006 0.000 0.208 131 L C 0.139 176.873 176.870 -0.226 0.000 1.077 131 L CA 2.100 56.476 54.840 -0.773 0.000 0.747 131 L CB -0.399 41.140 42.059 -0.867 0.000 0.896 131 L HN 0.656 nan 8.230 nan 0.000 0.432 132 L N -1.956 119.189 121.223 -0.130 0.000 2.359 132 L HA 0.549 4.886 4.340 -0.006 0.000 0.256 132 L C -0.584 176.270 176.870 -0.026 0.000 1.026 132 L CA -0.593 54.226 54.840 -0.035 0.000 0.828 132 L CB 1.908 43.941 42.059 -0.044 0.000 1.406 132 L HN -0.194 nan 8.230 nan 0.000 0.413 133 S N 0.301 115.996 115.700 -0.009 0.000 2.566 133 S HA 0.444 4.911 4.470 -0.006 0.000 0.273 133 S C -1.342 173.253 174.600 -0.009 0.000 1.157 133 S CA -0.731 57.462 58.200 -0.012 0.000 0.938 133 S CB 1.289 64.481 63.200 -0.013 0.000 1.087 133 S HN 0.597 nan 8.310 nan 0.000 0.474 134 K N 5.005 125.398 120.400 -0.011 0.000 2.526 134 K HA 0.295 4.611 4.320 -0.006 0.000 0.214 134 K C -1.892 174.705 176.600 -0.006 0.000 1.088 134 K CA -2.037 54.246 56.287 -0.007 0.000 1.058 134 K CB 1.148 33.646 32.500 -0.004 0.000 1.653 134 K HN 0.439 nan 8.250 nan 0.000 0.521 135 P HA -0.240 nan 4.420 nan 0.000 0.220 135 P C 1.026 178.321 177.300 -0.008 0.000 1.144 135 P CA 1.328 64.421 63.100 -0.012 0.000 0.800 135 P CB 0.259 31.949 31.700 -0.016 0.000 0.772 136 S N -0.918 114.780 115.700 -0.003 0.000 2.481 136 S HA -0.005 4.462 4.470 -0.006 0.000 0.231 136 S C 1.866 176.468 174.600 0.004 0.000 0.996 136 S CA 0.295 58.496 58.200 0.001 0.000 0.942 136 S CB -0.609 62.593 63.200 0.004 0.000 0.768 136 S HN 0.087 nan 8.310 nan 0.000 0.520 137 R N 0.477 120.980 120.500 0.005 0.000 2.334 137 R HA 0.302 4.638 4.340 -0.006 0.000 0.216 137 R C 0.198 176.499 176.300 0.002 0.000 0.905 137 R CA -0.175 55.931 56.100 0.010 0.000 1.064 137 R CB -0.197 30.113 30.300 0.017 0.000 1.046 137 R HN 0.240 nan 8.270 nan 0.000 0.508 138 R N 2.040 122.535 120.500 -0.007 0.000 2.502 138 R HA -0.050 4.286 4.340 -0.006 0.000 0.292 138 R C 0.865 177.154 176.300 -0.019 0.000 0.998 138 R CA 0.877 56.967 56.100 -0.017 0.000 1.056 138 R CB 0.275 30.561 30.300 -0.022 0.000 0.939 138 R HN 0.178 nan 8.270 nan 0.000 0.411 139 Q N 1.886 121.670 119.800 -0.028 0.000 2.322 139 Q HA 0.221 4.558 4.340 -0.006 0.000 0.250 139 Q C -0.502 175.471 176.000 -0.045 0.000 0.853 139 Q CA 0.106 55.892 55.803 -0.029 0.000 0.951 139 Q CB 1.176 29.900 28.738 -0.024 0.000 1.114 139 Q HN 0.281 nan 8.270 nan 0.000 0.523 140 V N 1.748 121.626 119.914 -0.061 0.000 2.525 140 V HA 0.204 4.321 4.120 -0.006 0.000 0.299 140 V C -0.734 175.322 176.094 -0.062 0.000 1.034 140 V CA -0.851 61.405 62.300 -0.074 0.000 0.863 140 V CB 1.922 33.673 31.823 -0.120 0.000 0.999 140 V HN 0.029 nan 8.190 nan 0.000 0.423 141 E N 4.118 124.288 120.200 -0.051 0.000 2.292 141 E HA 0.350 4.696 4.350 -0.006 0.000 0.265 141 E C -0.466 176.105 176.600 -0.048 0.000 1.093 141 E CA 0.131 56.503 56.400 -0.046 0.000 0.922 141 E CB 0.688 30.364 29.700 -0.040 0.000 1.001 141 E HN 0.647 nan 8.360 nan 0.000 0.444 142 V N 3.063 122.947 119.914 -0.049 0.000 2.769 142 V HA 0.756 4.872 4.120 -0.006 0.000 0.312 142 V C -2.251 173.807 176.094 -0.059 0.000 1.061 142 V CA -2.158 60.117 62.300 -0.042 0.000 0.931 142 V CB 1.574 33.378 31.823 -0.032 0.000 1.010 142 V HN 0.614 nan 8.190 nan 0.000 0.433 143 P HA 0.572 nan 4.420 nan 0.000 0.284 143 P C -0.954 176.250 177.300 -0.160 0.000 1.253 143 P CA -0.201 62.797 63.100 -0.171 0.000 0.800 143 P CB 1.491 33.081 31.700 -0.184 0.000 0.961 144 I N 3.044 123.456 120.570 -0.263 0.000 2.517 144 I HA 0.144 4.311 4.170 -0.006 0.000 0.280 144 I C 0.657 176.615 176.117 -0.264 0.000 1.061 144 I CA -0.546 60.674 61.300 -0.134 0.000 1.091 144 I CB 1.232 39.195 38.000 -0.061 0.000 1.205 144 I HN 0.380 nan 8.210 nan 0.000 0.459 145 H N 4.172 123.137 119.070 -0.175 0.000 2.512 145 H HA 0.101 4.649 4.556 -0.014 0.000 0.279 145 H C -0.688 174.199 175.328 -0.734 0.000 0.999 145 H CA 1.128 56.892 56.048 -0.472 0.000 1.283 145 H CB -0.024 29.366 29.762 -0.620 0.000 1.421 145 H HN 0.421 nan 8.280 nan 0.000 0.554 146 Y N 0.513 120.908 120.300 0.158 0.000 2.594 146 Y HA 0.299 4.849 4.550 -0.000 0.000 0.338 146 Y C -0.919 175.029 175.900 0.080 0.000 1.019 146 Y CA -1.082 57.083 58.100 0.108 0.000 1.306 146 Y CB 0.985 39.520 38.460 0.125 0.000 1.094 146 Y HN -0.034 nan 8.280 nan 0.000 0.534 147 L N 1.846 123.124 121.223 0.092 0.000 2.295 147 L HA 0.756 5.093 4.340 -0.006 0.000 0.285 147 L C 0.943 177.761 176.870 -0.086 0.000 1.035 147 L CA 0.246 55.092 54.840 0.011 0.000 0.806 147 L CB 1.539 43.578 42.059 -0.034 0.000 1.214 147 L HN 0.638 nan 8.230 nan 0.000 0.426 148 G N 4.142 112.845 108.800 -0.161 0.000 2.496 148 G HA2 0.003 3.960 3.960 -0.006 0.000 0.214 148 G HA3 0.003 3.960 3.960 -0.006 0.000 0.214 148 G C -0.183 174.253 174.900 -0.774 0.000 1.234 148 G CA 0.427 45.258 45.100 -0.447 0.000 0.807 148 G HN 0.456 nan 8.290 nan 0.000 0.543 149 F N -0.706 119.187 119.950 -0.094 0.000 2.591 149 F HA 0.443 4.968 4.527 -0.004 0.000 0.309 149 F C -0.393 175.364 175.800 -0.073 0.000 1.098 149 F CA -1.055 56.897 58.000 -0.079 0.000 0.937 149 F CB 2.340 41.282 39.000 -0.097 0.000 1.250 149 F HN 0.064 nan 8.300 nan 0.000 0.447 150 E N 4.557 124.829 120.200 0.119 0.000 2.197 150 E HA 0.666 5.013 4.350 -0.006 0.000 0.281 150 E C -1.095 175.537 176.600 0.053 0.000 0.995 150 E CA -0.503 55.928 56.400 0.052 0.000 0.808 150 E CB 1.224 30.936 29.700 0.020 0.000 1.093 150 E HN 0.673 nan 8.360 nan 0.000 0.394 151 I N 0.457 121.040 120.570 0.022 0.000 3.108 151 I HA 0.486 4.652 4.170 -0.006 0.000 0.312 151 I C -0.086 176.028 176.117 -0.005 0.000 1.095 151 I CA -1.200 60.100 61.300 0.000 0.000 1.000 151 I CB 1.749 39.733 38.000 -0.026 0.000 1.229 151 I HN 0.544 nan 8.210 nan 0.000 0.454 152 E N 1.075 121.270 120.200 -0.008 0.000 2.397 152 E HA 0.103 4.449 4.350 -0.006 0.000 0.254 152 E C -0.895 175.707 176.600 0.002 0.000 1.231 152 E CA -0.616 55.783 56.400 -0.002 0.000 0.954 152 E CB 0.531 30.230 29.700 -0.002 0.000 1.024 152 E HN 0.624 nan 8.360 nan 0.000 0.481 153 D N 0.078 120.485 120.400 0.011 0.000 2.358 153 D HA 0.352 4.989 4.640 -0.006 0.000 0.258 153 D C -1.301 175.020 176.300 0.036 0.000 1.223 153 D CA 0.314 54.328 54.000 0.023 0.000 0.886 153 D CB 0.387 41.204 40.800 0.028 0.000 1.120 153 D HN 0.679 nan 8.370 nan 0.000 0.482 154 A N 3.768 126.616 122.820 0.046 0.000 2.599 154 A HA 0.358 4.675 4.320 -0.006 0.000 0.294 154 A C -1.895 175.754 177.584 0.108 0.000 1.055 154 A CA -0.849 51.236 52.037 0.080 0.000 0.683 154 A CB 0.473 19.504 19.000 0.052 0.000 1.278 154 A HN 0.457 nan 8.150 nan 0.000 0.412 155 Y N 2.316 122.658 120.300 0.070 0.000 2.477 155 Y HA 0.471 5.018 4.550 -0.005 0.000 0.349 155 Y C 0.506 176.497 175.900 0.151 0.000 0.977 155 Y CA 0.111 58.272 58.100 0.102 0.000 1.214 155 Y CB 0.695 39.219 38.460 0.107 0.000 1.124 155 Y HN 0.919 nan 8.280 nan 0.000 0.521 156 V N 4.934 124.745 119.914 -0.172 0.000 3.109 156 V HA 0.726 4.843 4.120 -0.006 0.000 0.317 156 V C -1.150 174.943 176.094 -0.002 0.000 1.074 156 V CA -0.754 61.500 62.300 -0.077 0.000 1.033 156 V CB 1.388 33.129 31.823 -0.137 0.000 1.111 156 V HN 0.761 nan 8.190 nan 0.000 0.458 157 Y N -1.411 118.873 120.300 -0.026 0.000 2.713 157 Y HA 0.874 5.420 4.550 -0.006 0.000 0.335 157 Y C -0.202 175.712 175.900 0.023 0.000 1.222 157 Y CA -0.564 57.547 58.100 0.019 0.000 1.061 157 Y CB 0.781 39.326 38.460 0.141 0.000 1.314 157 Y HN 1.988 nan 8.280 nan 0.000 0.453 158 G N 0.259 109.161 108.800 0.170 0.000 2.612 158 G HA2 0.183 4.140 3.960 -0.006 0.000 0.686 158 G HA3 0.183 4.140 3.960 -0.006 0.000 0.686 158 G C -0.849 174.068 174.900 0.029 0.000 1.274 158 G CA -0.172 44.924 45.100 -0.006 0.000 0.849 158 G HN 2.326 nan 8.290 nan 0.000 0.595 159 Y N -0.315 119.858 120.300 -0.212 0.000 3.305 159 Y HA -0.057 4.489 4.550 -0.007 0.000 0.212 159 Y C 2.003 177.808 175.900 -0.158 0.000 1.248 159 Y CA 3.297 61.282 58.100 -0.191 0.000 1.359 159 Y CB -1.031 37.337 38.460 -0.153 0.000 1.407 159 Y HN 2.814 nan 8.280 nan 0.000 0.572 160 G N -1.218 107.462 108.800 -0.200 0.000 2.308 160 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.221 160 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.221 160 G C -0.187 174.756 174.900 0.071 0.000 1.032 160 G CA -0.183 44.832 45.100 -0.142 0.000 0.623 160 G HN 0.479 nan 8.290 nan 0.000 0.506 161 L N 3.243 124.509 121.223 0.071 0.000 2.349 161 L HA 0.525 4.862 4.340 -0.006 0.000 0.275 161 L C 0.623 177.591 176.870 0.164 0.000 1.115 161 L CA -0.281 54.620 54.840 0.102 0.000 0.820 161 L CB 0.996 43.089 42.059 0.055 0.000 1.135 161 L HN 0.496 nan 8.230 nan 0.000 0.445 162 D N 2.666 123.169 120.400 0.171 0.000 2.440 162 D HA 0.343 4.979 4.640 -0.006 0.000 0.258 162 D C -0.480 175.984 176.300 0.273 0.000 1.092 162 D CA -0.855 53.264 54.000 0.197 0.000 1.016 162 D CB 1.599 42.480 40.800 0.135 0.000 1.141 162 D HN 0.406 nan 8.370 nan 0.000 0.552 163 R N -0.034 120.574 120.500 0.180 0.000 2.576 163 R HA 0.457 4.793 4.340 -0.006 0.000 0.283 163 R C -0.749 175.610 176.300 0.098 0.000 1.493 163 R CA -0.150 56.008 56.100 0.096 0.000 1.170 163 R CB 0.197 30.322 30.300 -0.291 0.000 1.189 163 R HN 0.663 nan 8.270 nan 0.000 0.542 164 A N 3.300 126.177 122.820 0.095 0.000 2.739 164 A HA -0.225 4.091 4.320 -0.006 0.000 0.296 164 A C 0.719 178.356 177.584 0.088 0.000 1.488 164 A CA 1.261 53.354 52.037 0.094 0.000 0.746 164 A CB -1.060 18.005 19.000 0.108 0.000 1.047 164 A HN 0.940 nan 8.150 nan 0.000 0.477 165 Q N -4.928 114.886 119.800 0.023 0.000 2.301 165 Q HA -0.236 4.100 4.340 -0.006 0.000 0.163 165 Q C 0.133 176.001 176.000 -0.220 0.000 0.576 165 Q CA 2.373 58.105 55.803 -0.119 0.000 1.368 165 Q CB -2.070 26.522 28.738 -0.242 0.000 1.325 165 Q HN 1.024 nan 8.270 nan 0.000 0.946 166 F N 0.939 120.902 119.950 0.022 0.000 2.411 166 F HA 0.330 4.853 4.527 -0.006 0.000 0.324 166 F C 1.323 177.151 175.800 0.046 0.000 1.086 166 F CA -0.067 57.948 58.000 0.025 0.000 1.028 166 F CB 0.703 39.701 39.000 -0.003 0.000 1.284 166 F HN -0.064 nan 8.300 nan 0.000 0.501 167 D N -0.572 120.017 120.400 0.315 0.000 3.076 167 D HA -0.206 4.430 4.640 -0.006 0.000 0.218 167 D C 1.311 177.729 176.300 0.196 0.000 1.156 167 D CA 0.623 54.776 54.000 0.256 0.000 0.921 167 D CB -0.781 40.197 40.800 0.296 0.000 1.113 167 D HN 0.604 nan 8.370 nan 0.000 0.418 168 R N 0.513 121.105 120.500 0.154 0.000 2.235 168 R HA -0.041 4.295 4.340 -0.006 0.000 0.213 168 R C 1.881 178.203 176.300 0.037 0.000 1.059 168 R CA 1.142 57.312 56.100 0.117 0.000 0.997 168 R CB -0.136 30.266 30.300 0.171 0.000 0.884 168 R HN 0.354 nan 8.270 nan 0.000 0.462 169 N N 0.612 119.340 118.700 0.047 0.000 2.467 169 N HA -0.058 4.679 4.740 -0.006 0.000 0.184 169 N C 0.083 175.401 175.510 -0.320 0.000 1.106 169 N CA 0.199 53.232 53.050 -0.028 0.000 0.892 169 N CB -0.003 38.561 38.487 0.129 0.000 0.969 169 N HN 0.000 nan 8.380 nan 0.000 0.454 170 L N 2.941 123.924 121.223 -0.400 0.000 2.499 170 L HA 0.124 4.460 4.340 -0.006 0.000 0.273 170 L C -1.069 175.297 176.870 -0.840 0.000 1.195 170 L CA -1.050 53.228 54.840 -0.937 0.000 0.882 170 L CB 0.298 41.839 42.059 -0.863 0.000 1.133 170 L HN 0.036 nan 8.230 nan 0.000 0.483 171 P HA -0.076 nan 4.420 nan 0.000 0.242 171 P C -0.397 176.830 177.300 -0.121 0.000 1.197 171 P CA 0.696 63.578 63.100 -0.362 0.000 0.765 171 P CB -0.064 31.476 31.700 -0.266 0.000 0.936 172 F N -1.690 118.187 119.950 -0.122 0.000 2.631 172 F HA 0.635 5.158 4.527 -0.006 0.000 0.328 172 F C -0.295 175.410 175.800 -0.158 0.000 1.067 172 F CA -2.493 55.419 58.000 -0.146 0.000 0.969 172 F CB 0.374 39.286 39.000 -0.147 0.000 1.332 172 F HN -0.406 nan 8.300 nan 0.000 0.490 173 I N 1.560 122.178 120.570 0.080 0.000 2.353 173 I HA 0.406 4.573 4.170 -0.006 0.000 0.293 173 I C 0.199 176.306 176.117 -0.016 0.000 0.992 173 I CA 0.281 61.549 61.300 -0.054 0.000 1.268 173 I CB 1.077 38.962 38.000 -0.190 0.000 1.387 173 I HN 0.935 nan 8.210 nan 0.000 0.478 174 T N 4.381 118.829 114.554 -0.177 0.000 2.626 174 T HA 0.802 5.148 4.350 -0.006 0.000 0.279 174 T C -0.696 173.752 174.700 -0.421 0.000 0.983 174 T CA -0.211 61.736 62.100 -0.254 0.000 1.059 174 T CB 1.525 70.298 68.868 -0.158 0.000 1.396 174 T HN 0.782 nan 8.240 nan 0.000 0.519 175 S N -0.275 115.251 115.700 -0.289 0.000 2.636 175 S HA 0.669 5.135 4.470 -0.006 0.000 0.266 175 S C -1.138 173.601 174.600 0.231 0.000 1.147 175 S CA -0.869 57.330 58.200 -0.003 0.000 0.815 175 S CB 0.318 63.531 63.200 0.022 0.000 1.119 175 S HN 1.085 nan 8.310 nan 0.000 0.470 176 I N -1.529 119.243 120.570 0.337 0.000 3.023 176 I HA 0.713 4.880 4.170 -0.006 0.000 0.312 176 I C -0.299 175.911 176.117 0.155 0.000 1.056 176 I CA -1.512 59.941 61.300 0.255 0.000 1.033 176 I CB 1.426 39.572 38.000 0.244 0.000 1.233 176 I HN 0.607 nan 8.210 nan 0.000 0.462 177 R N 1.783 122.346 120.500 0.105 0.000 2.490 177 R HA 0.313 4.650 4.340 -0.006 0.000 0.278 177 R C -1.756 174.584 176.300 0.066 0.000 1.069 177 R CA -1.274 54.869 56.100 0.072 0.000 1.080 177 R CB 0.426 30.756 30.300 0.050 0.000 1.030 177 R HN 0.462 nan 8.270 nan 0.000 0.491 178 P HA -0.183 nan 4.420 nan 0.000 0.217 178 P C -0.432 176.886 177.300 0.030 0.000 1.148 178 P CA 1.373 64.502 63.100 0.048 0.000 0.828 178 P CB 0.248 31.973 31.700 0.041 0.000 0.783 179 E N 0.000 120.215 120.200 0.026 0.000 2.725 179 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 179 E CA 0.000 56.409 56.400 0.015 0.000 0.976 179 E CB 0.000 29.709 29.700 0.015 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440