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 5fwg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYXNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQXLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPXFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQXSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.362 177.300 0.103 0.000 1.155 1 P CA 0.000 63.145 63.100 0.075 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 M N 1.004 120.690 119.600 0.144 0.000 2.226 2 M HA 0.424 4.907 4.480 0.005 0.000 0.324 2 M C 0.071 176.478 176.300 0.179 0.000 1.112 2 M CA 0.072 55.466 55.300 0.157 0.000 1.176 2 M CB 0.301 33.000 32.600 0.165 0.000 1.430 2 M HN 0.203 nan 8.290 nan 0.000 0.462 3 I N 2.119 122.789 120.570 0.166 0.000 2.509 3 I HA 0.376 4.549 4.170 0.005 0.000 0.293 3 I C -1.150 175.042 176.117 0.124 0.000 1.020 3 I CA -0.877 60.521 61.300 0.163 0.000 1.088 3 I CB 2.031 40.147 38.000 0.192 0.000 1.267 3 I HN 0.442 nan 8.210 nan 0.000 0.430 4 L N 5.970 127.231 121.223 0.063 0.000 2.305 4 L HA 0.812 5.155 4.340 0.005 0.000 0.284 4 L C -0.150 176.567 176.870 -0.254 0.000 1.013 4 L CA 0.072 54.872 54.840 -0.067 0.000 0.819 4 L CB 1.259 43.315 42.059 -0.004 0.000 1.227 4 L HN 0.606 nan 8.230 nan 0.000 0.417 5 G N 3.504 111.885 108.800 -0.697 0.000 2.415 5 G HA2 0.574 4.537 3.960 0.005 0.000 0.327 5 G HA3 0.574 4.537 3.960 0.005 0.000 0.327 5 G C -1.951 172.807 174.900 -0.236 0.000 1.182 5 G CA -0.229 44.364 45.100 -0.845 0.000 0.924 5 G HN 0.621 nan 8.290 nan 0.000 0.470 9 V N -2.743 117.249 119.914 0.129 0.000 3.226 9 V HA 0.595 4.718 4.120 0.005 0.000 0.304 9 V C 0.884 177.082 176.094 0.173 0.000 1.336 9 V CA -0.919 61.448 62.300 0.111 0.000 1.066 9 V CB 1.698 33.574 31.823 0.089 0.000 1.087 9 V HN 0.173 nan 8.190 nan 0.000 0.451 10 R N 0.289 120.811 120.500 0.038 0.000 2.073 10 R HA 0.232 4.575 4.340 0.005 0.000 0.229 10 R C 1.615 177.940 176.300 0.041 0.000 1.120 10 R CA 1.950 58.034 56.100 -0.028 0.000 0.967 10 R CB -0.844 29.313 30.300 -0.238 0.000 0.862 10 R HN 1.706 nan 8.270 nan 0.000 0.436 11 G N 0.652 109.515 108.800 0.105 0.000 2.698 11 G HA2 -0.375 3.588 3.960 0.005 0.000 0.337 11 G HA3 -0.375 3.588 3.960 0.005 0.000 0.337 11 G C 0.358 175.293 174.900 0.057 0.000 1.286 11 G CA 1.034 46.269 45.100 0.225 0.000 1.000 11 G HN 0.380 nan 8.290 nan 0.000 0.547 12 L N -1.933 119.290 121.223 0.000 0.000 2.959 12 L HA 0.586 4.929 4.340 0.005 0.000 0.259 12 L C 1.861 178.611 176.870 -0.199 0.000 1.185 12 L CA 1.257 56.068 54.840 -0.049 0.000 0.998 12 L CB 0.317 42.391 42.059 0.025 0.000 1.337 12 L HN 0.485 nan 8.230 nan 0.000 0.555 13 T N -1.882 112.389 114.554 -0.472 0.000 3.065 13 T HA -0.016 4.337 4.350 0.005 0.000 0.252 13 T C 1.651 176.276 174.700 -0.126 0.000 1.099 13 T CA 0.692 62.510 62.100 -0.471 0.000 1.063 13 T CB -0.268 67.995 68.868 -1.008 0.000 0.948 13 T HN 0.503 nan 8.240 nan 0.000 0.506 14 H N 2.491 121.474 119.070 -0.144 0.000 2.325 14 H HA -0.063 4.496 4.556 0.005 0.000 0.293 14 H C -0.988 174.390 175.328 0.083 0.000 1.106 14 H CA 2.255 58.298 56.048 -0.010 0.000 1.247 14 H CB -0.997 28.768 29.762 0.006 0.000 1.359 14 H HN 0.363 nan 8.280 nan 0.000 0.488 15 P HA -0.164 nan 4.420 nan 0.000 0.216 15 P C 1.459 178.789 177.300 0.050 0.000 1.150 15 P CA 1.281 64.463 63.100 0.137 0.000 0.837 15 P CB -0.013 31.780 31.700 0.155 0.000 0.786 16 I N -0.476 120.071 120.570 -0.038 0.000 2.202 16 I HA -0.163 4.010 4.170 0.005 0.000 0.242 16 I C 2.376 178.394 176.117 -0.166 0.000 1.091 16 I CA 1.427 62.657 61.300 -0.116 0.000 1.368 16 I CB -1.707 36.211 38.000 -0.137 0.000 1.058 16 I HN -0.023 nan 8.210 nan 0.000 0.410 17 R N 0.599 121.025 120.500 -0.124 0.000 2.096 17 R HA -0.141 4.202 4.340 0.005 0.000 0.240 17 R C 2.402 178.601 176.300 -0.170 0.000 1.139 17 R CA 1.271 57.284 56.100 -0.145 0.000 0.952 17 R CB -0.466 29.858 30.300 0.039 0.000 0.854 17 R HN 0.335 nan 8.270 nan 0.000 0.436 18 L N 0.202 121.432 121.223 0.011 0.000 2.083 18 L HA -0.179 4.163 4.340 0.005 0.000 0.209 18 L C 2.337 179.312 176.870 0.176 0.000 1.083 18 L CA 0.629 55.595 54.840 0.210 0.000 0.752 18 L CB -0.399 41.990 42.059 0.550 0.000 0.899 18 L HN 0.205 nan 8.230 nan 0.000 0.433 19 L N -0.301 120.886 121.223 -0.060 0.000 2.109 19 L HA -0.127 4.215 4.340 0.005 0.000 0.207 19 L C 2.286 179.016 176.870 -0.234 0.000 1.086 19 L CA 1.509 56.136 54.840 -0.355 0.000 0.760 19 L CB -0.334 41.359 42.059 -0.611 0.000 0.910 19 L HN 0.065 nan 8.230 nan 0.000 0.437 20 L N -0.667 120.373 121.223 -0.305 0.000 1.989 20 L HA -0.204 4.139 4.340 0.005 0.000 0.211 20 L C 2.683 179.397 176.870 -0.261 0.000 1.071 20 L CA 1.290 55.893 54.840 -0.396 0.000 0.749 20 L CB -0.648 40.904 42.059 -0.844 0.000 0.890 20 L HN 0.276 nan 8.230 nan 0.000 0.431 21 E N -0.509 119.528 120.200 -0.271 0.000 2.033 21 E HA -0.307 4.046 4.350 0.005 0.000 0.199 21 E C 2.041 178.607 176.600 -0.057 0.000 1.011 21 E CA 1.818 58.107 56.400 -0.185 0.000 0.815 21 E CB -0.684 28.749 29.700 -0.445 0.000 0.755 21 E HN 0.468 nan 8.360 nan 0.000 0.451 22 Y N 1.834 122.081 120.300 -0.088 0.000 2.139 22 Y HA -0.259 4.294 4.550 0.005 0.000 0.282 22 Y C 2.422 178.244 175.900 -0.130 0.000 1.179 22 Y CA 2.516 60.598 58.100 -0.030 0.000 1.161 22 Y CB -0.304 38.269 38.460 0.188 0.000 0.970 22 Y HN 0.141 nan 8.280 nan 0.000 0.511 23 T N -3.596 110.870 114.554 -0.148 0.000 3.129 23 T HA 0.068 4.421 4.350 0.005 0.000 0.251 23 T C 0.335 174.808 174.700 -0.379 0.000 1.117 23 T CA 0.498 62.336 62.100 -0.436 0.000 1.034 23 T CB -0.339 68.097 68.868 -0.721 0.000 0.968 23 T HN 0.343 nan 8.240 nan 0.000 0.526 24 D N 1.338 121.613 120.400 -0.208 0.000 2.689 24 D HA -0.124 4.519 4.640 0.005 0.000 0.237 24 D C -0.455 175.816 176.300 -0.049 0.000 1.148 24 D CA 0.548 54.486 54.000 -0.104 0.000 0.656 24 D CB -1.692 39.048 40.800 -0.101 0.000 1.050 24 D HN 0.484 nan 8.370 nan 0.000 0.426 25 S N -0.247 115.433 115.700 -0.034 0.000 2.576 25 S HA 0.238 4.711 4.470 0.005 0.000 0.276 25 S C 0.527 175.236 174.600 0.182 0.000 1.339 25 S CA -0.347 57.884 58.200 0.052 0.000 1.039 25 S CB 1.643 64.841 63.200 -0.004 0.000 0.902 25 S HN 0.274 nan 8.310 nan 0.000 0.516 26 S N 2.568 118.363 115.700 0.159 0.000 2.439 26 S HA 0.566 5.039 4.470 0.005 0.000 0.282 26 S C -0.928 173.815 174.600 0.238 0.000 1.170 26 S CA -0.561 57.727 58.200 0.146 0.000 1.054 26 S CB -0.479 62.767 63.200 0.077 0.000 0.956 26 S HN 0.604 nan 8.310 nan 0.000 0.490 27 Y N 1.485 121.784 120.300 -0.002 0.000 2.689 27 Y HA 0.745 5.298 4.550 0.005 0.000 0.333 27 Y C -1.102 174.800 175.900 0.002 0.000 1.208 27 Y CA -1.235 56.868 58.100 0.004 0.000 1.055 27 Y CB 0.648 39.107 38.460 -0.002 0.000 1.304 27 Y HN 0.482 nan 8.280 nan 0.000 0.455 28 E N 0.667 120.861 120.200 -0.011 0.000 2.369 28 E HA 0.509 4.862 4.350 0.005 0.000 0.270 28 E C -1.563 175.076 176.600 0.066 0.000 0.909 28 E CA -1.165 55.183 56.400 -0.086 0.000 0.775 28 E CB 3.031 32.725 29.700 -0.010 0.000 1.270 28 E HN 0.741 nan 8.360 nan 0.000 0.445 29 E N 0.813 121.019 120.200 0.009 0.000 2.359 29 E HA 0.591 4.944 4.350 0.005 0.000 0.266 29 E C -1.086 175.479 176.600 -0.057 0.000 0.920 29 E CA -1.115 55.305 56.400 0.032 0.000 0.788 29 E CB 2.146 31.903 29.700 0.095 0.000 1.279 29 E HN 0.064 nan 8.360 nan 0.000 0.438 30 K N 1.188 121.500 120.400 -0.146 0.000 2.740 30 K HA 0.238 4.561 4.320 0.005 0.000 0.246 30 K C -1.387 174.922 176.600 -0.484 0.000 1.021 30 K CA -0.279 55.808 56.287 -0.334 0.000 1.021 30 K CB 0.863 33.148 32.500 -0.358 0.000 1.233 30 K HN 0.395 nan 8.250 nan 0.000 0.497 31 R N 4.035 124.343 120.500 -0.320 0.000 2.369 31 R HA 0.210 4.553 4.340 0.005 0.000 0.310 31 R C -0.637 175.533 176.300 -0.216 0.000 1.141 31 R CA -0.828 55.165 56.100 -0.178 0.000 1.116 31 R CB 0.193 30.471 30.300 -0.038 0.000 1.135 31 R HN 0.419 nan 8.270 nan 0.000 0.529 32 Y N 1.164 121.459 120.300 -0.009 0.000 2.702 32 Y HA -0.016 4.537 4.550 0.005 0.000 0.336 32 Y C 1.018 176.908 175.900 -0.017 0.000 1.235 32 Y CA 0.201 58.296 58.100 -0.009 0.000 1.492 32 Y CB 0.483 38.928 38.460 -0.024 0.000 1.308 32 Y HN 0.520 nan 8.280 nan 0.000 0.589 33 A N 5.715 128.623 122.820 0.146 0.000 2.304 33 A HA 0.591 4.914 4.320 0.005 0.000 0.314 33 A C -0.350 177.287 177.584 0.089 0.000 1.187 33 A CA -0.920 51.169 52.037 0.087 0.000 0.810 33 A CB 0.637 19.670 19.000 0.055 0.000 1.183 33 A HN 0.866 nan 8.150 nan 0.000 0.487 34 M N 3.296 122.944 119.600 0.080 0.000 2.255 34 M HA 0.575 5.058 4.480 0.005 0.000 0.336 34 M C 0.545 176.895 176.300 0.083 0.000 1.135 34 M CA 0.040 55.394 55.300 0.090 0.000 1.145 34 M CB 0.982 33.648 32.600 0.109 0.000 1.473 34 M HN 0.690 nan 8.290 nan 0.000 0.462 35 G N 2.102 110.944 108.800 0.071 0.000 2.547 35 G HA2 0.349 4.312 3.960 0.005 0.000 0.291 35 G HA3 0.349 4.312 3.960 0.005 0.000 0.291 35 G C -0.932 173.963 174.900 -0.007 0.000 1.211 35 G CA -0.710 44.401 45.100 0.017 0.000 0.950 35 G HN 0.773 nan 8.290 nan 0.000 0.504 36 D N -0.413 119.932 120.400 -0.092 0.000 2.398 36 D HA 0.476 5.119 4.640 0.005 0.000 0.264 36 D C 0.956 176.888 176.300 -0.614 0.000 1.263 36 D CA 0.261 54.153 54.000 -0.180 0.000 1.037 36 D CB 0.418 41.146 40.800 -0.120 0.000 1.101 36 D HN 0.529 nan 8.370 nan 0.000 0.551 37 A N 0.404 122.817 122.820 -0.678 0.000 2.366 37 A HA 0.370 4.693 4.320 0.005 0.000 0.249 37 A C -1.570 175.760 177.584 -0.423 0.000 1.084 37 A CA -0.696 50.816 52.037 -0.876 0.000 0.794 37 A CB -0.069 18.807 19.000 -0.208 0.000 1.034 37 A HN 0.464 nan 8.150 nan 0.000 0.491 38 P HA 0.044 nan 4.420 nan 0.000 0.255 38 P C -0.085 177.032 177.300 -0.305 0.000 1.248 38 P CA 0.952 63.900 63.100 -0.253 0.000 0.807 38 P CB -0.013 31.648 31.700 -0.065 0.000 1.150 39 D N -2.327 117.808 120.400 -0.442 0.000 2.338 39 D HA -0.128 4.515 4.640 0.005 0.000 0.208 39 D C 0.038 176.263 176.300 -0.125 0.000 0.997 39 D CA -0.164 53.716 54.000 -0.200 0.000 0.880 39 D CB -0.941 39.776 40.800 -0.138 0.000 0.980 39 D HN -0.132 nan 8.370 nan 0.000 0.509 40 Y N 0.921 121.228 120.300 0.012 0.000 3.225 40 Y HA -0.273 4.280 4.550 0.005 0.000 0.211 40 Y C -0.112 175.795 175.900 0.011 0.000 1.223 40 Y CA 0.131 58.240 58.100 0.015 0.000 1.284 40 Y CB -2.977 35.495 38.460 0.020 0.000 1.367 40 Y HN 0.295 nan 8.280 nan 0.000 0.566 41 D N 0.337 120.761 120.400 0.039 0.000 2.730 41 D HA -0.001 4.642 4.640 0.005 0.000 0.225 41 D C 0.894 177.231 176.300 0.062 0.000 1.107 41 D CA 0.632 54.656 54.000 0.040 0.000 0.837 41 D CB 0.721 41.526 40.800 0.008 0.000 1.171 41 D HN 0.391 nan 8.370 nan 0.000 0.498 42 R N 1.620 122.149 120.500 0.048 0.000 2.543 42 R HA 0.109 4.452 4.340 0.005 0.000 0.323 42 R C 1.851 178.157 176.300 0.010 0.000 1.002 42 R CA 0.439 56.557 56.100 0.030 0.000 1.106 42 R CB 0.194 30.501 30.300 0.012 0.000 1.280 42 R HN 0.575 nan 8.270 nan 0.000 0.549 43 S N -0.007 115.708 115.700 0.024 0.000 2.420 43 S HA -0.239 4.234 4.470 0.005 0.000 0.237 43 S C 1.167 175.787 174.600 0.034 0.000 1.023 43 S CA 0.723 58.937 58.200 0.025 0.000 0.991 43 S CB -0.032 63.186 63.200 0.029 0.000 0.792 43 S HN 0.482 nan 8.310 nan 0.000 0.488 47 N N 1.866 120.567 118.700 0.002 0.000 2.205 47 N HA -0.169 4.574 4.740 0.005 0.000 0.186 47 N C 0.905 176.436 175.510 0.034 0.000 1.015 47 N CA 1.792 54.863 53.050 0.034 0.000 0.862 47 N CB 0.018 38.534 38.487 0.048 0.000 0.986 47 N HN 0.580 nan 8.380 nan 0.000 0.429 48 E N 0.292 120.492 120.200 -0.000 0.000 2.498 48 E HA 0.090 4.443 4.350 0.005 0.000 0.203 48 E C 1.021 177.560 176.600 -0.100 0.000 1.013 48 E CA -0.243 56.152 56.400 -0.008 0.000 0.927 48 E CB 0.331 30.060 29.700 0.049 0.000 1.012 48 E HN 0.190 nan 8.360 nan 0.000 0.482 49 K N 1.104 121.399 120.400 -0.175 0.000 2.049 49 K HA -0.183 4.140 4.320 0.005 0.000 0.219 49 K C 0.625 176.884 176.600 -0.567 0.000 1.056 49 K CA 1.603 57.646 56.287 -0.407 0.000 0.946 49 K CB -0.183 32.050 32.500 -0.445 0.000 0.723 49 K HN 0.175 nan 8.250 nan 0.000 0.453 50 F N 0.662 120.567 119.950 -0.074 0.000 2.713 50 F HA 0.154 4.684 4.527 0.004 0.000 0.294 50 F C 1.112 176.870 175.800 -0.070 0.000 1.152 50 F CA 0.013 57.970 58.000 -0.072 0.000 1.385 50 F CB 0.476 39.441 39.000 -0.058 0.000 0.981 50 F HN -0.021 nan 8.300 nan 0.000 0.514 51 K N -0.125 120.285 120.400 0.016 0.000 2.438 51 K HA 0.296 4.619 4.320 0.005 0.000 0.206 51 K C 0.894 177.463 176.600 -0.052 0.000 1.081 51 K CA 0.164 56.454 56.287 0.005 0.000 1.053 51 K CB 0.382 32.891 32.500 0.015 0.000 0.908 51 K HN 0.379 nan 8.250 nan 0.000 0.556 52 L N 0.839 121.987 121.223 -0.125 0.000 2.591 52 L HA 0.216 4.559 4.340 0.005 0.000 0.228 52 L C 1.012 177.797 176.870 -0.142 0.000 1.133 52 L CA 0.444 55.179 54.840 -0.176 0.000 0.880 52 L CB -0.351 41.501 42.059 -0.346 0.000 1.033 52 L HN 0.398 nan 8.230 nan 0.000 0.450 53 G N 0.673 109.415 108.800 -0.096 0.000 2.153 53 G HA2 -0.273 3.689 3.960 0.005 0.000 0.252 53 G HA3 -0.273 3.689 3.960 0.005 0.000 0.252 53 G C 0.191 175.034 174.900 -0.095 0.000 0.994 53 G CA -0.089 44.966 45.100 -0.075 0.000 0.698 53 G HN 0.282 nan 8.290 nan 0.000 0.521 54 L N 0.204 121.349 121.223 -0.129 0.000 2.380 54 L HA 0.364 4.707 4.340 0.005 0.000 0.273 54 L C 1.504 178.316 176.870 -0.097 0.000 1.138 54 L CA -0.320 54.452 54.840 -0.114 0.000 0.832 54 L CB 0.453 42.425 42.059 -0.146 0.000 1.124 54 L HN 0.134 nan 8.230 nan 0.000 0.454 55 D N 1.753 122.111 120.400 -0.069 0.000 2.092 55 D HA -0.158 4.485 4.640 0.005 0.000 0.193 55 D C -0.201 175.864 176.300 -0.392 0.000 0.994 55 D CA 1.905 55.799 54.000 -0.176 0.000 0.828 55 D CB -0.093 40.708 40.800 0.001 0.000 0.963 55 D HN 0.330 nan 8.370 nan 0.000 0.450 56 F N 0.254 120.188 119.950 -0.027 0.000 2.686 56 F HA 0.347 4.877 4.527 0.005 0.000 0.365 56 F C -2.409 173.352 175.800 -0.065 0.000 1.196 56 F CA -2.903 55.085 58.000 -0.020 0.000 1.198 56 F CB 0.789 39.785 39.000 -0.006 0.000 1.454 56 F HN -0.333 nan 8.300 nan 0.000 0.539 57 P HA -0.035 nan 4.420 nan 0.000 0.261 57 P C -0.052 177.185 177.300 -0.105 0.000 1.158 57 P CA 0.781 63.768 63.100 -0.187 0.000 0.758 57 P CB 0.561 31.931 31.700 -0.551 0.000 0.763 58 N N 1.809 120.483 118.700 -0.043 0.000 3.373 58 N HA 0.396 5.139 4.740 0.005 0.000 0.275 58 N C -1.956 173.632 175.510 0.130 0.000 1.489 58 N CA -0.455 52.607 53.050 0.021 0.000 0.872 58 N CB 0.670 39.194 38.487 0.062 0.000 1.555 58 N HN 0.103 nan 8.380 nan 0.000 0.500 59 L N 1.597 122.909 121.223 0.149 0.000 2.408 59 L HA 0.588 4.931 4.340 0.005 0.000 0.268 59 L C -2.198 174.878 176.870 0.344 0.000 0.986 59 L CA -1.474 53.521 54.840 0.258 0.000 0.820 59 L CB 2.460 44.606 42.059 0.144 0.000 1.303 59 L HN 0.447 nan 8.230 nan 0.000 0.411 60 P HA 0.282 nan 4.420 nan 0.000 0.276 60 P C -1.754 175.679 177.300 0.222 0.000 1.261 60 P CA -0.240 63.027 63.100 0.279 0.000 0.800 60 P CB 0.893 32.635 31.700 0.070 0.000 1.066 61 Y N -0.901 119.480 120.300 0.133 0.000 2.581 61 Y HA 0.778 5.330 4.550 0.004 0.000 0.345 61 Y C -1.845 174.090 175.900 0.059 0.000 1.036 61 Y CA -1.781 56.362 58.100 0.072 0.000 1.042 61 Y CB 1.118 39.617 38.460 0.065 0.000 1.289 61 Y HN 0.252 nan 8.280 nan 0.000 0.471 62 L N 3.384 124.767 121.223 0.267 0.000 2.438 62 L HA 0.692 5.035 4.340 0.005 0.000 0.270 62 L C -1.982 174.986 176.870 0.163 0.000 0.972 62 L CA -0.624 54.312 54.840 0.160 0.000 0.831 62 L CB 1.655 43.739 42.059 0.043 0.000 1.273 62 L HN 0.774 nan 8.230 nan 0.000 0.405 63 I N 4.163 124.850 120.570 0.195 0.000 2.389 63 I HA 0.399 4.572 4.170 0.005 0.000 0.288 63 I C -1.016 175.158 176.117 0.095 0.000 0.999 63 I CA -0.031 61.340 61.300 0.118 0.000 1.129 63 I CB 1.720 39.810 38.000 0.151 0.000 1.288 63 I HN 0.547 nan 8.210 nan 0.000 0.444 64 D N 6.143 126.577 120.400 0.056 0.000 2.434 64 D HA 0.517 5.160 4.640 0.005 0.000 0.275 64 D C 0.616 176.958 176.300 0.071 0.000 1.172 64 D CA 0.629 54.686 54.000 0.095 0.000 0.916 64 D CB 0.454 41.358 40.800 0.173 0.000 1.041 64 D HN 0.742 nan 8.370 nan 0.000 0.501 65 G N 2.543 111.381 108.800 0.064 0.000 2.591 65 G HA2 -0.393 3.570 3.960 0.005 0.000 0.298 65 G HA3 -0.393 3.570 3.960 0.005 0.000 0.298 65 G C 1.341 176.258 174.900 0.029 0.000 1.195 65 G CA 0.546 45.674 45.100 0.047 0.000 0.989 65 G HN 0.606 nan 8.290 nan 0.000 0.551 66 S N 0.490 116.203 115.700 0.023 0.000 2.370 66 S HA -0.043 4.430 4.470 0.005 0.000 0.226 66 S C 1.443 176.038 174.600 -0.008 0.000 1.033 66 S CA 1.792 59.996 58.200 0.008 0.000 1.011 66 S CB -0.080 63.127 63.200 0.011 0.000 0.852 66 S HN 0.744 nan 8.310 nan 0.000 0.457 67 R N 2.545 123.037 120.500 -0.013 0.000 2.401 67 R HA 0.161 4.503 4.340 0.005 0.000 0.299 67 R C -0.812 175.437 176.300 -0.085 0.000 1.064 67 R CA 0.381 56.441 56.100 -0.067 0.000 1.000 67 R CB 0.314 30.542 30.300 -0.121 0.000 0.973 67 R HN 0.021 nan 8.270 nan 0.000 0.438 68 K N 4.911 125.257 120.400 -0.090 0.000 2.358 68 K HA 0.398 4.721 4.320 0.005 0.000 0.260 68 K C -0.863 175.684 176.600 -0.089 0.000 0.956 68 K CA -0.644 55.601 56.287 -0.071 0.000 0.834 68 K CB 1.685 34.146 32.500 -0.066 0.000 1.102 68 K HN 0.373 nan 8.250 nan 0.000 0.431 69 I N 1.492 122.018 120.570 -0.075 0.000 2.498 69 I HA 0.289 4.462 4.170 0.005 0.000 0.290 69 I C 0.404 176.536 176.117 0.025 0.000 1.032 69 I CA -0.303 60.954 61.300 -0.072 0.000 1.073 69 I CB 2.162 40.050 38.000 -0.186 0.000 1.251 69 I HN 0.670 nan 8.210 nan 0.000 0.426 70 T N 1.854 116.434 114.554 0.043 0.000 2.938 70 T HA 0.668 5.021 4.350 0.005 0.000 0.285 70 T C -0.887 173.834 174.700 0.034 0.000 1.028 70 T CA -0.761 61.385 62.100 0.075 0.000 1.005 70 T CB 1.559 70.489 68.868 0.103 0.000 1.157 70 T HN 0.481 nan 8.240 nan 0.000 0.550 71 Q N 0.367 120.188 119.800 0.035 0.000 2.867 71 Q HA -0.149 4.194 4.340 0.005 0.000 0.141 71 Q C 1.311 177.314 176.000 0.006 0.000 1.519 71 Q CA 0.688 56.496 55.803 0.009 0.000 0.471 71 Q CB -1.476 27.244 28.738 -0.030 0.000 0.652 71 Q HN 1.202 nan 8.270 nan 0.000 0.319 72 S N 1.688 117.395 115.700 0.011 0.000 2.372 72 S HA -0.259 4.213 4.470 0.005 0.000 0.227 72 S C 1.216 175.810 174.600 -0.010 0.000 1.044 72 S CA 1.697 59.895 58.200 -0.004 0.000 1.050 72 S CB -0.096 63.098 63.200 -0.009 0.000 0.901 72 S HN 0.683 nan 8.310 nan 0.000 0.447 73 N N 2.753 121.454 118.700 0.000 0.000 2.289 73 N HA 0.025 4.768 4.740 0.005 0.000 0.184 73 N C 1.917 177.393 175.510 -0.057 0.000 1.016 73 N CA 1.278 54.327 53.050 -0.002 0.000 0.872 73 N CB -0.740 37.770 38.487 0.039 0.000 0.973 73 N HN 0.654 nan 8.380 nan 0.000 0.433 74 A N 1.541 124.339 122.820 -0.037 0.000 1.898 74 A HA -0.029 4.294 4.320 0.005 0.000 0.216 74 A C 2.330 179.895 177.584 -0.031 0.000 1.181 74 A CA 0.693 52.707 52.037 -0.039 0.000 0.620 74 A CB -0.513 18.469 19.000 -0.030 0.000 0.819 74 A HN 0.150 nan 8.150 nan 0.000 0.442 75 I N -0.533 120.019 120.570 -0.029 0.000 2.142 75 I HA -0.284 3.889 4.170 0.005 0.000 0.240 75 I C 2.614 178.716 176.117 -0.026 0.000 1.078 75 I CA 1.313 62.609 61.300 -0.007 0.000 1.343 75 I CB -0.377 37.614 38.000 -0.014 0.000 1.046 75 I HN 0.271 nan 8.210 nan 0.000 0.405 76 M N 0.201 119.740 119.600 -0.102 0.000 2.149 76 M HA -0.203 4.280 4.480 0.005 0.000 0.261 76 M C 2.347 178.395 176.300 -0.420 0.000 1.064 76 M CA 1.809 56.979 55.300 -0.217 0.000 1.102 76 M CB -1.212 31.289 32.600 -0.165 0.000 1.369 76 M HN 0.232 nan 8.290 nan 0.000 0.408 77 R N -1.379 118.874 120.500 -0.413 0.000 2.153 77 R HA -0.135 4.208 4.340 0.005 0.000 0.218 77 R C 2.150 178.339 176.300 -0.185 0.000 1.072 77 R CA 0.873 56.710 56.100 -0.438 0.000 0.990 77 R CB -0.445 29.672 30.300 -0.306 0.000 0.889 77 R HN 0.308 nan 8.270 nan 0.000 0.452 78 Y N 1.450 121.634 120.300 -0.192 0.000 2.145 78 Y HA -0.166 4.386 4.550 0.004 0.000 0.286 78 Y C 1.727 177.555 175.900 -0.119 0.000 1.145 78 Y CA 1.444 59.470 58.100 -0.124 0.000 1.148 78 Y CB -0.213 38.193 38.460 -0.089 0.000 0.981 78 Y HN -0.076 nan 8.280 nan 0.000 0.507 79 L N -0.493 120.622 121.223 -0.180 0.000 2.072 79 L HA -0.108 4.235 4.340 0.005 0.000 0.205 79 L C 2.814 179.591 176.870 -0.155 0.000 1.079 79 L CA 0.975 55.693 54.840 -0.203 0.000 0.752 79 L CB -1.048 40.955 42.059 -0.092 0.000 0.906 79 L HN 0.290 nan 8.230 nan 0.000 0.436 80 A N 0.291 123.004 122.820 -0.179 0.000 1.892 80 A HA -0.257 4.066 4.320 0.005 0.000 0.218 80 A C 2.397 179.922 177.584 -0.098 0.000 1.188 80 A CA 1.806 53.777 52.037 -0.110 0.000 0.631 80 A CB -0.567 18.326 19.000 -0.177 0.000 0.822 80 A HN 0.325 nan 8.150 nan 0.000 0.447 81 R N -0.173 120.231 120.500 -0.161 0.000 2.081 81 R HA -0.112 4.231 4.340 0.005 0.000 0.235 81 R C 1.858 178.006 176.300 -0.254 0.000 1.131 81 R CA 1.578 57.584 56.100 -0.156 0.000 0.960 81 R CB -0.302 29.912 30.300 -0.142 0.000 0.856 81 R HN 0.598 nan 8.270 nan 0.000 0.436 82 K N -0.240 119.909 120.400 -0.419 0.000 2.504 82 K HA -0.048 4.274 4.320 0.005 0.000 0.195 82 K C 0.519 176.610 176.600 -0.847 0.000 1.036 82 K CA 0.792 56.709 56.287 -0.616 0.000 0.984 82 K CB 0.161 32.157 32.500 -0.841 0.000 0.788 82 K HN 0.382 nan 8.250 nan 0.000 0.488 83 H N 0.426 119.279 119.070 -0.362 0.000 2.575 83 H HA 0.057 4.616 4.556 0.005 0.000 0.256 83 H C -0.676 173.999 175.328 -1.088 0.000 1.162 83 H CA -0.387 55.270 56.048 -0.652 0.000 0.969 83 H CB -0.080 29.463 29.762 -0.365 0.000 1.796 83 H HN 0.434 nan 8.280 nan 0.000 0.607 84 H N -1.123 117.988 119.070 0.068 0.000 2.557 84 H HA -0.172 4.387 4.556 0.004 0.000 0.319 84 H C -0.399 175.006 175.328 0.129 0.000 1.102 84 H CA 0.422 56.518 56.048 0.080 0.000 1.126 84 H CB -2.735 27.066 29.762 0.065 0.000 1.498 84 H HN 0.381 nan 8.280 nan 0.000 0.411 85 L N -0.198 121.131 121.223 0.177 0.000 2.984 85 L HA 0.331 4.673 4.340 0.005 0.000 0.246 85 L C 0.045 177.085 176.870 0.282 0.000 1.268 85 L CA -0.266 54.718 54.840 0.240 0.000 1.054 85 L CB 0.372 42.554 42.059 0.205 0.000 1.393 85 L HN 0.499 nan 8.230 nan 0.000 0.532 86 C N -0.523 118.920 119.300 0.238 0.000 2.486 86 C HA 0.689 5.151 4.460 0.005 0.000 0.348 86 C C 1.256 176.358 174.990 0.185 0.000 1.203 86 C CA -1.036 58.136 59.018 0.257 0.000 1.911 86 C CB 1.309 29.159 27.740 0.183 0.000 2.340 86 C HN 0.547 nan 8.230 nan 0.000 0.511 87 G N 1.107 110.005 108.800 0.162 0.000 2.484 87 G HA2 0.233 4.195 3.960 0.005 0.000 0.235 87 G HA3 0.233 4.195 3.960 0.005 0.000 0.235 87 G C 0.400 175.360 174.900 0.100 0.000 1.282 87 G CA 0.270 45.438 45.100 0.115 0.000 0.857 87 G HN 0.814 nan 8.290 nan 0.000 0.571 88 E N -0.656 119.592 120.200 0.080 0.000 2.431 88 E HA 0.114 4.467 4.350 0.005 0.000 0.200 88 E C 1.609 178.239 176.600 0.051 0.000 0.995 88 E CA 0.654 57.094 56.400 0.066 0.000 0.915 88 E CB 0.591 30.326 29.700 0.058 0.000 0.930 88 E HN 0.659 nan 8.360 nan 0.000 0.496 89 T N -2.802 111.780 114.554 0.047 0.000 2.907 89 T HA 0.382 4.735 4.350 0.005 0.000 0.290 89 T C 1.006 175.729 174.700 0.039 0.000 1.066 89 T CA -0.638 61.484 62.100 0.036 0.000 1.012 89 T CB 2.180 71.064 68.868 0.027 0.000 1.184 89 T HN -0.256 nan 8.240 nan 0.000 0.522 90 E N 0.408 120.628 120.200 0.032 0.000 2.070 90 E HA -0.192 4.161 4.350 0.005 0.000 0.197 90 E C 1.902 178.523 176.600 0.036 0.000 1.004 90 E CA 1.780 58.200 56.400 0.033 0.000 0.805 90 E CB -0.293 29.423 29.700 0.026 0.000 0.744 90 E HN 0.686 nan 8.360 nan 0.000 0.451 91 E N 0.326 120.543 120.200 0.027 0.000 2.070 91 E HA -0.240 4.113 4.350 0.005 0.000 0.197 91 E C 2.121 178.743 176.600 0.036 0.000 1.004 91 E CA 1.509 57.923 56.400 0.024 0.000 0.805 91 E CB -0.173 29.530 29.700 0.005 0.000 0.744 91 E HN 0.458 nan 8.360 nan 0.000 0.451 92 E N 0.045 120.268 120.200 0.039 0.000 2.038 92 E HA -0.183 4.169 4.350 0.005 0.000 0.195 92 E C 2.255 178.900 176.600 0.074 0.000 1.000 92 E CA 1.068 57.499 56.400 0.053 0.000 0.803 92 E CB -0.069 29.665 29.700 0.057 0.000 0.750 92 E HN 0.148 nan 8.360 nan 0.000 0.448 93 R N 0.327 120.871 120.500 0.073 0.000 2.105 93 R HA -0.142 4.201 4.340 0.005 0.000 0.239 93 R C 2.398 178.748 176.300 0.083 0.000 1.135 93 R CA 1.218 57.368 56.100 0.084 0.000 0.967 93 R CB -0.392 29.954 30.300 0.078 0.000 0.861 93 R HN 0.234 nan 8.270 nan 0.000 0.442 94 I N 0.569 121.185 120.570 0.076 0.000 2.179 94 I HA -0.282 3.891 4.170 0.005 0.000 0.242 94 I C 2.493 178.683 176.117 0.122 0.000 1.088 94 I CA 1.415 62.763 61.300 0.081 0.000 1.357 94 I CB -0.248 37.794 38.000 0.070 0.000 1.051 94 I HN 0.155 nan 8.210 nan 0.000 0.409 95 R N 0.812 121.408 120.500 0.161 0.000 2.070 95 R HA -0.132 4.211 4.340 0.005 0.000 0.233 95 R C 2.494 178.940 176.300 0.243 0.000 1.137 95 R CA 1.546 57.841 56.100 0.325 0.000 0.945 95 R CB -0.635 29.812 30.300 0.245 0.000 0.845 95 R HN 0.350 nan 8.270 nan 0.000 0.430 96 A N 1.811 124.714 122.820 0.139 0.000 1.883 96 A HA -0.230 4.093 4.320 0.005 0.000 0.217 96 A C 1.647 179.245 177.584 0.024 0.000 1.186 96 A CA 2.013 54.073 52.037 0.038 0.000 0.624 96 A CB -0.525 18.485 19.000 0.016 0.000 0.822 96 A HN 0.197 nan 8.150 nan 0.000 0.444 97 D N -0.003 120.435 120.400 0.064 0.000 2.123 97 D HA -0.127 4.516 4.640 0.005 0.000 0.196 97 D C 1.905 178.209 176.300 0.006 0.000 0.992 97 D CA 1.145 55.178 54.000 0.056 0.000 0.833 97 D CB -0.350 40.486 40.800 0.059 0.000 0.954 97 D HN 0.498 nan 8.370 nan 0.000 0.455 98 I N 0.270 120.832 120.570 -0.012 0.000 2.179 98 I HA -0.216 3.957 4.170 0.005 0.000 0.242 98 I C 2.471 178.482 176.117 -0.177 0.000 1.088 98 I CA 0.672 61.913 61.300 -0.098 0.000 1.357 98 I CB -0.315 37.610 38.000 -0.125 0.000 1.051 98 I HN -0.076 nan 8.210 nan 0.000 0.409 99 V N 1.061 120.867 119.914 -0.180 0.000 2.343 99 V HA -0.305 3.818 4.120 0.005 0.000 0.247 99 V C 2.567 178.579 176.094 -0.135 0.000 1.051 99 V CA 2.233 64.400 62.300 -0.223 0.000 1.036 99 V CB -0.519 31.205 31.823 -0.165 0.000 0.654 99 V HN 0.512 nan 8.190 nan 0.000 0.451 100 E N 0.169 120.324 120.200 -0.076 0.000 2.065 100 E HA -0.292 4.061 4.350 0.005 0.000 0.201 100 E C 1.937 178.536 176.600 -0.002 0.000 1.016 100 E CA 2.108 58.508 56.400 -0.001 0.000 0.818 100 E CB -0.243 29.516 29.700 0.099 0.000 0.749 100 E HN 0.689 nan 8.360 nan 0.000 0.453 101 N N -0.104 118.581 118.700 -0.024 0.000 2.300 101 N HA -0.151 4.592 4.740 0.005 0.000 0.179 101 N C 1.958 177.437 175.510 -0.052 0.000 1.016 101 N CA 0.978 54.011 53.050 -0.029 0.000 0.876 101 N CB -0.122 38.345 38.487 -0.034 0.000 0.979 101 N HN 0.219 nan 8.380 nan 0.000 0.432 102 Q N 1.598 121.335 119.800 -0.104 0.000 2.079 102 Q HA -0.034 4.309 4.340 0.005 0.000 0.200 102 Q C 1.969 177.943 176.000 -0.043 0.000 0.974 102 Q CA 1.166 56.886 55.803 -0.139 0.000 0.840 102 Q CB -0.255 28.303 28.738 -0.300 0.000 0.898 102 Q HN 0.028 nan 8.270 nan 0.000 0.430 103 V N 0.559 120.469 119.914 -0.006 0.000 2.332 103 V HA -0.294 3.829 4.120 0.005 0.000 0.248 103 V C 2.344 178.471 176.094 0.054 0.000 1.055 103 V CA 2.048 64.375 62.300 0.044 0.000 1.038 103 V CB -0.605 31.212 31.823 -0.010 0.000 0.651 103 V HN 0.490 nan 8.190 nan 0.000 0.450 104 M N -0.015 119.605 119.600 0.034 0.000 2.296 104 M HA -0.125 4.358 4.480 0.005 0.000 0.265 104 M C 1.537 177.867 176.300 0.049 0.000 1.064 104 M CA 1.650 56.978 55.300 0.047 0.000 1.109 104 M CB -0.541 32.079 32.600 0.033 0.000 1.396 104 M HN 0.285 nan 8.290 nan 0.000 0.430 105 D N -0.003 120.412 120.400 0.025 0.000 2.084 105 D HA -0.119 4.524 4.640 0.005 0.000 0.196 105 D C 1.611 177.958 176.300 0.079 0.000 0.985 105 D CA 1.182 55.199 54.000 0.028 0.000 0.826 105 D CB -0.513 40.277 40.800 -0.016 0.000 0.978 105 D HN 0.380 nan 8.370 nan 0.000 0.456 106 N N 0.745 119.500 118.700 0.092 0.000 2.272 106 N HA -0.170 4.573 4.740 0.005 0.000 0.185 106 N C 1.797 177.511 175.510 0.340 0.000 1.014 106 N CA 0.557 53.717 53.050 0.183 0.000 0.870 106 N CB -0.106 38.431 38.487 0.084 0.000 0.975 106 N HN 0.239 nan 8.380 nan 0.000 0.433 107 R N 0.733 121.379 120.500 0.243 0.000 2.062 107 R HA 0.081 4.424 4.340 0.005 0.000 0.231 107 R C 2.019 178.439 176.300 0.200 0.000 1.136 107 R CA 1.168 57.410 56.100 0.237 0.000 0.948 107 R CB -0.157 30.242 30.300 0.166 0.000 0.845 107 R HN 0.008 nan 8.270 nan 0.000 0.430 108 M N 0.459 120.143 119.600 0.140 0.000 2.296 108 M HA -0.103 4.379 4.480 0.005 0.000 0.265 108 M C 2.041 178.391 176.300 0.084 0.000 1.064 108 M CA 1.524 56.877 55.300 0.088 0.000 1.109 108 M CB -0.563 32.072 32.600 0.058 0.000 1.396 108 M HN 0.333 nan 8.290 nan 0.000 0.430 109 Q N 0.069 119.963 119.800 0.158 0.000 2.167 109 Q HA -0.129 4.214 4.340 0.005 0.000 0.202 109 Q C 2.038 178.120 176.000 0.135 0.000 0.970 109 Q CA 0.933 56.857 55.803 0.202 0.000 0.855 109 Q CB -0.057 28.883 28.738 0.337 0.000 0.911 109 Q HN 0.295 nan 8.270 nan 0.000 0.438 110 L N 0.987 122.275 121.223 0.107 0.000 1.988 110 L HA -0.165 4.178 4.340 0.005 0.000 0.207 110 L C 1.986 178.673 176.870 -0.304 0.000 1.071 110 L CA 1.573 56.285 54.840 -0.213 0.000 0.744 110 L CB -0.672 41.321 42.059 -0.109 0.000 0.893 110 L HN 0.262 nan 8.230 nan 0.000 0.433 111 I N -2.213 118.238 120.570 -0.198 0.000 2.151 111 I HA -0.370 3.803 4.170 0.005 0.000 0.243 111 I C 2.564 178.540 176.117 -0.236 0.000 1.080 111 I CA 1.858 62.883 61.300 -0.459 0.000 1.339 111 I CB -1.336 36.535 38.000 -0.216 0.000 1.039 111 I HN 0.332 nan 8.210 nan 0.000 0.409 112 M N 0.816 120.338 119.600 -0.131 0.000 2.108 112 M HA -0.228 4.254 4.480 0.005 0.000 0.257 112 M C 2.526 178.773 176.300 -0.090 0.000 1.071 112 M CA 2.060 57.315 55.300 -0.075 0.000 1.093 112 M CB -0.601 31.983 32.600 -0.027 0.000 1.345 112 M HN 0.373 nan 8.290 nan 0.000 0.403 113 L N -0.093 121.011 121.223 -0.199 0.000 2.072 113 L HA -0.083 4.259 4.340 0.005 0.000 0.205 113 L C 2.235 179.082 176.870 -0.038 0.000 1.079 113 L CA 1.679 56.405 54.840 -0.190 0.000 0.752 113 L CB -0.557 41.182 42.059 -0.534 0.000 0.906 113 L HN 0.260 nan 8.230 nan 0.000 0.436 114 C N -0.600 118.570 119.300 -0.215 0.000 2.466 114 C HA -0.013 4.450 4.460 0.005 0.000 0.283 114 C C 1.451 176.121 174.990 -0.532 0.000 1.472 114 C CA 0.270 59.075 59.018 -0.357 0.000 1.765 114 C CB -1.837 25.562 27.740 -0.568 0.000 1.724 114 C HN 0.613 nan 8.230 nan 0.000 0.560 115 Y N -0.149 119.982 120.300 -0.283 0.000 2.660 115 Y HA 0.297 4.850 4.550 0.005 0.000 0.254 115 Y C 0.719 176.541 175.900 -0.130 0.000 1.176 115 Y CA -0.273 57.688 58.100 -0.233 0.000 1.195 115 Y CB -0.234 38.080 38.460 -0.244 0.000 1.190 115 Y HN 0.218 nan 8.280 nan 0.000 0.535 116 N N 2.033 120.748 118.700 0.025 0.000 2.422 116 N HA 0.125 4.867 4.740 0.005 0.000 0.266 116 N C -2.014 173.534 175.510 0.064 0.000 1.007 116 N CA -1.989 51.090 53.050 0.049 0.000 0.941 116 N CB 1.841 40.358 38.487 0.049 0.000 1.115 116 N HN -0.042 nan 8.380 nan 0.000 0.492 117 P HA -0.158 nan 4.420 nan 0.000 0.218 117 P C 0.151 177.495 177.300 0.073 0.000 1.152 117 P CA 1.396 64.519 63.100 0.039 0.000 0.857 117 P CB 0.339 32.056 31.700 0.028 0.000 0.787 118 D N -1.636 118.807 120.400 0.071 0.000 2.324 118 D HA -0.017 4.626 4.640 0.005 0.000 0.235 118 D C 1.407 177.761 176.300 0.090 0.000 1.095 118 D CA -0.173 53.868 54.000 0.068 0.000 0.871 118 D CB -0.690 40.132 40.800 0.036 0.000 0.906 118 D HN 0.102 nan 8.370 nan 0.000 0.522 119 F N 2.486 122.416 119.950 -0.032 0.000 2.106 119 F HA -0.301 4.229 4.527 0.004 0.000 0.299 119 F C 1.883 177.683 175.800 0.000 0.000 1.082 119 F CA 1.668 59.647 58.000 -0.035 0.000 1.244 119 F CB 0.224 39.182 39.000 -0.070 0.000 0.997 119 F HN -0.095 nan 8.300 nan 0.000 0.486 120 E N 0.020 120.255 120.200 0.058 0.000 2.216 120 E HA -0.120 4.233 4.350 0.005 0.000 0.192 120 E C 1.915 178.449 176.600 -0.110 0.000 0.988 120 E CA 0.843 57.198 56.400 -0.075 0.000 0.834 120 E CB -0.152 29.596 29.700 0.080 0.000 0.772 120 E HN 0.382 nan 8.360 nan 0.000 0.479 121 K N 0.612 120.981 120.400 -0.051 0.000 2.365 121 K HA -0.077 4.246 4.320 0.005 0.000 0.197 121 K C 1.923 178.491 176.600 -0.054 0.000 1.042 121 K CA 0.584 56.849 56.287 -0.036 0.000 0.987 121 K CB 0.020 32.517 32.500 -0.005 0.000 0.779 121 K HN -0.027 nan 8.250 nan 0.000 0.484 122 Q N 1.010 120.751 119.800 -0.099 0.000 2.297 122 Q HA 0.097 4.440 4.340 0.005 0.000 0.203 122 Q C 1.609 177.561 176.000 -0.081 0.000 0.931 122 Q CA 1.249 57.007 55.803 -0.076 0.000 0.885 122 Q CB 0.134 28.842 28.738 -0.050 0.000 0.991 122 Q HN 0.119 nan 8.270 nan 0.000 0.498 123 K N 0.311 120.569 120.400 -0.237 0.000 2.032 123 K HA -0.197 4.126 4.320 0.005 0.000 0.218 123 K C -0.872 175.759 176.600 0.052 0.000 1.054 123 K CA 2.267 58.467 56.287 -0.146 0.000 0.941 123 K CB -1.022 31.277 32.500 -0.335 0.000 0.720 123 K HN 0.248 nan 8.250 nan 0.000 0.449 124 P HA -0.236 nan 4.420 nan 0.000 0.218 124 P C 0.919 178.261 177.300 0.069 0.000 1.154 124 P CA 1.800 64.921 63.100 0.036 0.000 0.872 124 P CB -0.012 31.694 31.700 0.009 0.000 0.790 125 E N -0.795 119.446 120.200 0.068 0.000 2.072 125 E HA -0.184 4.169 4.350 0.005 0.000 0.191 125 E C 1.873 178.550 176.600 0.128 0.000 0.985 125 E CA 1.089 57.536 56.400 0.078 0.000 0.801 125 E CB -1.446 28.289 29.700 0.058 0.000 0.750 125 E HN 0.163 nan 8.360 nan 0.000 0.452 126 F N 0.847 120.804 119.950 0.012 0.000 2.161 126 F HA -0.088 4.441 4.527 0.004 0.000 0.300 126 F C 1.793 177.655 175.800 0.104 0.000 1.089 126 F CA 1.505 59.528 58.000 0.038 0.000 1.282 126 F CB -0.068 38.928 39.000 -0.006 0.000 1.010 126 F HN 0.056 nan 8.300 nan 0.000 0.485 127 L N -0.078 121.320 121.223 0.292 0.000 2.131 127 L HA -0.237 4.106 4.340 0.005 0.000 0.210 127 L C 2.408 179.328 176.870 0.082 0.000 1.092 127 L CA 1.417 56.391 54.840 0.223 0.000 0.759 127 L CB -0.765 41.418 42.059 0.207 0.000 0.903 127 L HN 0.047 nan 8.230 nan 0.000 0.435 128 K N -0.090 120.339 120.400 0.048 0.000 2.032 128 K HA -0.200 4.123 4.320 0.005 0.000 0.209 128 K C 2.272 178.861 176.600 -0.019 0.000 1.048 128 K CA 2.089 58.389 56.287 0.020 0.000 0.927 128 K CB -0.297 32.215 32.500 0.020 0.000 0.712 128 K HN 0.456 nan 8.250 nan 0.000 0.441 129 T N -0.342 114.162 114.554 -0.082 0.000 2.881 129 T HA -0.117 4.236 4.350 0.005 0.000 0.270 129 T C 1.827 176.440 174.700 -0.144 0.000 1.068 129 T CA 1.037 63.055 62.100 -0.136 0.000 1.131 129 T CB -0.458 68.274 68.868 -0.227 0.000 0.871 129 T HN 0.134 nan 8.240 nan 0.000 0.479 130 I N 2.322 122.813 120.570 -0.132 0.000 2.091 130 I HA -0.131 4.041 4.170 0.005 0.000 0.239 130 I C -0.350 175.778 176.117 0.018 0.000 1.061 130 I CA 1.728 63.007 61.300 -0.035 0.000 1.317 130 I CB -1.604 36.473 38.000 0.128 0.000 1.031 130 I HN 0.272 nan 8.210 nan 0.000 0.401 131 P HA -0.234 nan 4.420 nan 0.000 0.217 131 P C 1.429 178.783 177.300 0.091 0.000 1.151 131 P CA 1.627 64.826 63.100 0.165 0.000 0.849 131 P CB -0.139 31.661 31.700 0.168 0.000 0.787 132 E N 0.035 120.247 120.200 0.020 0.000 2.153 132 E HA -0.209 4.144 4.350 0.005 0.000 0.194 132 E C 1.686 178.231 176.600 -0.092 0.000 0.988 132 E CA 1.168 57.553 56.400 -0.024 0.000 0.811 132 E CB -0.107 29.571 29.700 -0.037 0.000 0.746 132 E HN 0.216 nan 8.360 nan 0.000 0.466 133 K N -0.487 119.842 120.400 -0.119 0.000 2.098 133 K HA -0.026 4.296 4.320 0.005 0.000 0.203 133 K C 2.145 178.655 176.600 -0.150 0.000 1.051 133 K CA 0.877 57.062 56.287 -0.170 0.000 0.957 133 K CB 0.009 32.370 32.500 -0.232 0.000 0.738 133 K HN 0.133 nan 8.250 nan 0.000 0.447 134 M N 1.706 121.194 119.600 -0.186 0.000 2.108 134 M HA -0.164 4.319 4.480 0.005 0.000 0.261 134 M C 2.115 178.009 176.300 -0.676 0.000 1.066 134 M CA 1.553 56.642 55.300 -0.352 0.000 1.107 134 M CB -0.797 31.592 32.600 -0.352 0.000 1.356 134 M HN 0.092 nan 8.290 nan 0.000 0.406 135 K N 0.915 120.923 120.400 -0.653 0.000 2.032 135 K HA -0.164 4.159 4.320 0.005 0.000 0.209 135 K C 1.974 178.432 176.600 -0.237 0.000 1.048 135 K CA 1.340 57.356 56.287 -0.452 0.000 0.927 135 K CB -0.318 32.161 32.500 -0.034 0.000 0.712 135 K HN 0.338 nan 8.250 nan 0.000 0.441 136 L N -0.084 121.013 121.223 -0.209 0.000 2.042 136 L HA -0.211 4.131 4.340 0.005 0.000 0.210 136 L C 2.517 179.271 176.870 -0.194 0.000 1.076 136 L CA 1.544 56.255 54.840 -0.215 0.000 0.749 136 L CB -0.664 41.210 42.059 -0.309 0.000 0.893 136 L HN 0.183 nan 8.230 nan 0.000 0.432 137 Y N -0.971 119.231 120.300 -0.163 0.000 2.220 137 Y HA -0.211 4.342 4.550 0.005 0.000 0.291 137 Y C 3.077 178.968 175.900 -0.016 0.000 1.129 137 Y CA 1.514 59.599 58.100 -0.025 0.000 1.161 137 Y CB -0.586 37.865 38.460 -0.016 0.000 0.997 137 Y HN 0.099 nan 8.280 nan 0.000 0.522 138 S N 0.061 115.726 115.700 -0.058 0.000 2.359 138 S HA -0.267 4.206 4.470 0.005 0.000 0.224 138 S C 2.181 176.780 174.600 -0.001 0.000 1.035 138 S CA 1.752 59.908 58.200 -0.074 0.000 1.018 138 S CB -0.437 62.657 63.200 -0.176 0.000 0.876 138 S HN 0.644 nan 8.310 nan 0.000 0.448 139 E N -0.446 119.757 120.200 0.005 0.000 2.110 139 E HA -0.198 4.155 4.350 0.005 0.000 0.193 139 E C 1.969 178.603 176.600 0.057 0.000 0.988 139 E CA 1.294 57.713 56.400 0.031 0.000 0.804 139 E CB -0.556 29.160 29.700 0.027 0.000 0.745 139 E HN 0.670 nan 8.360 nan 0.000 0.458 140 F N 1.357 121.270 119.950 -0.061 0.000 2.146 140 F HA -0.135 4.394 4.527 0.003 0.000 0.298 140 F C 2.196 177.950 175.800 -0.075 0.000 1.096 140 F CA 1.279 59.252 58.000 -0.044 0.000 1.275 140 F CB -0.225 38.765 39.000 -0.017 0.000 1.008 140 F HN 0.134 nan 8.300 nan 0.000 0.480 141 L N 0.549 121.721 121.223 -0.085 0.000 2.056 141 L HA 0.143 4.486 4.340 0.005 0.000 0.207 141 L C 1.999 178.681 176.870 -0.313 0.000 1.078 141 L CA 1.610 56.189 54.840 -0.434 0.000 0.749 141 L CB -1.291 40.374 42.059 -0.656 0.000 0.901 141 L HN 0.451 nan 8.230 nan 0.000 0.433 142 G N -0.064 108.633 108.800 -0.171 0.000 2.702 142 G HA2 -0.460 3.502 3.960 0.005 0.000 0.342 142 G HA3 -0.460 3.502 3.960 0.005 0.000 0.342 142 G C 1.043 175.876 174.900 -0.112 0.000 1.258 142 G CA 0.850 45.882 45.100 -0.113 0.000 0.990 142 G HN 0.407 nan 8.290 nan 0.000 0.548 143 K N 0.939 121.275 120.400 -0.107 0.000 2.373 143 K HA 0.208 4.531 4.320 0.005 0.000 0.202 143 K C 1.230 177.771 176.600 -0.097 0.000 1.025 143 K CA -0.321 55.916 56.287 -0.082 0.000 1.115 143 K CB 0.695 33.164 32.500 -0.050 0.000 0.858 143 K HN 0.337 nan 8.250 nan 0.000 0.525 144 R N 2.277 122.687 120.500 -0.149 0.000 2.643 144 R HA 0.065 4.407 4.340 0.005 0.000 0.270 144 R C -2.088 174.136 176.300 -0.127 0.000 1.061 144 R CA -1.096 54.916 56.100 -0.147 0.000 1.107 144 R CB 0.261 30.430 30.300 -0.218 0.000 0.999 144 R HN -0.030 nan 8.270 nan 0.000 0.460 148 A N -0.056 122.853 122.820 0.149 0.000 2.220 148 A HA 0.714 5.036 4.320 0.005 0.000 0.211 148 A C 1.295 178.876 177.584 -0.004 0.000 1.176 148 A CA 1.289 53.371 52.037 0.075 0.000 0.834 148 A CB -0.250 18.801 19.000 0.085 0.000 0.868 148 A HN 0.667 nan 8.150 nan 0.000 0.488 149 G N -0.683 108.104 108.800 -0.022 0.000 2.530 149 G HA2 0.049 4.012 3.960 0.005 0.000 0.081 149 G HA3 0.049 4.012 3.960 0.005 0.000 0.081 149 G C -0.160 174.727 174.900 -0.021 0.000 1.062 149 G CA 0.365 45.439 45.100 -0.043 0.000 1.108 149 G HN -0.034 nan 8.290 nan 0.000 0.466 150 D N 1.113 121.514 120.400 0.001 0.000 2.213 150 D HA 0.151 4.794 4.640 0.005 0.000 0.205 150 D C 0.861 177.186 176.300 0.041 0.000 0.961 150 D CA 1.028 55.037 54.000 0.014 0.000 0.853 150 D CB 0.203 41.011 40.800 0.013 0.000 0.967 150 D HN 0.363 nan 8.370 nan 0.000 0.496 151 K N 0.346 120.781 120.400 0.059 0.000 2.259 151 K HA 0.421 4.744 4.320 0.005 0.000 0.249 151 K C -0.439 176.236 176.600 0.124 0.000 0.942 151 K CA -0.901 55.441 56.287 0.090 0.000 0.816 151 K CB 1.699 34.252 32.500 0.089 0.000 1.155 151 K HN -0.239 nan 8.250 nan 0.000 0.428 152 V N 1.972 121.975 119.914 0.149 0.000 2.740 152 V HA 0.221 4.344 4.120 0.005 0.000 0.303 152 V C 0.654 176.875 176.094 0.211 0.000 1.054 152 V CA 0.233 62.639 62.300 0.178 0.000 1.106 152 V CB 0.740 32.658 31.823 0.158 0.000 0.957 152 V HN 1.104 nan 8.190 nan 0.000 0.486 153 T N 0.898 115.592 114.554 0.233 0.000 2.812 153 T HA 0.388 4.741 4.350 0.005 0.000 0.294 153 T C 0.456 175.332 174.700 0.293 0.000 1.159 153 T CA -0.108 62.134 62.100 0.236 0.000 1.008 153 T CB 1.090 70.044 68.868 0.143 0.000 1.289 153 T HN 0.620 nan 8.240 nan 0.000 0.514 154 Y N 1.219 121.638 120.300 0.197 0.000 2.465 154 Y HA 0.038 4.590 4.550 0.003 0.000 0.289 154 Y C 1.829 177.894 175.900 0.274 0.000 1.150 154 Y CA 1.177 59.369 58.100 0.153 0.000 1.293 154 Y CB -1.272 37.164 38.460 -0.039 0.000 0.977 154 Y HN 0.435 nan 8.280 nan 0.000 0.556 155 V N -2.542 117.042 119.914 -0.551 0.000 3.041 155 V HA -0.097 4.026 4.120 0.005 0.000 0.260 155 V C 1.696 177.760 176.094 -0.049 0.000 1.105 155 V CA 1.553 63.607 62.300 -0.411 0.000 1.125 155 V CB -0.437 31.106 31.823 -0.466 0.000 0.730 155 V HN 0.250 nan 8.190 nan 0.000 0.479 156 D N 0.929 121.434 120.400 0.174 0.000 2.144 156 D HA -0.095 4.548 4.640 0.005 0.000 0.199 156 D C 1.889 178.253 176.300 0.106 0.000 0.984 156 D CA 1.460 55.631 54.000 0.284 0.000 0.834 156 D CB -0.234 40.819 40.800 0.422 0.000 0.955 156 D HN 0.547 nan 8.370 nan 0.000 0.465 157 F N 0.521 120.530 119.950 0.099 0.000 2.134 157 F HA -0.138 4.392 4.527 0.004 0.000 0.299 157 F C 2.266 178.060 175.800 -0.010 0.000 1.097 157 F CA 0.354 58.380 58.000 0.044 0.000 1.264 157 F CB -0.672 38.422 39.000 0.157 0.000 1.001 157 F HN -0.044 nan 8.300 nan 0.000 0.479 158 L N 0.150 121.485 121.223 0.187 0.000 2.012 158 L HA -0.179 4.163 4.340 0.005 0.000 0.210 158 L C 2.574 179.403 176.870 -0.070 0.000 1.073 158 L CA 1.890 56.766 54.840 0.059 0.000 0.748 158 L CB -1.695 40.370 42.059 0.009 0.000 0.891 158 L HN 0.134 nan 8.230 nan 0.000 0.431 159 A N -1.604 121.108 122.820 -0.180 0.000 1.845 159 A HA -0.299 4.024 4.320 0.005 0.000 0.215 159 A C 2.318 179.831 177.584 -0.119 0.000 1.195 159 A CA 1.703 53.514 52.037 -0.376 0.000 0.616 159 A CB -1.203 17.283 19.000 -0.857 0.000 0.832 159 A HN 0.468 nan 8.150 nan 0.000 0.443 160 Y N 1.210 121.450 120.300 -0.100 0.000 2.069 160 Y HA -0.331 4.222 4.550 0.004 0.000 0.278 160 Y C 2.074 177.888 175.900 -0.143 0.000 1.175 160 Y CA 2.297 60.263 58.100 -0.223 0.000 1.134 160 Y CB -0.764 36.974 38.460 -1.204 0.000 0.965 160 Y HN 0.495 nan 8.280 nan 0.000 0.498 161 D N -0.101 120.188 120.400 -0.186 0.000 2.137 161 D HA -0.266 4.377 4.640 0.005 0.000 0.189 161 D C 2.128 178.340 176.300 -0.147 0.000 0.998 161 D CA 2.115 56.052 54.000 -0.105 0.000 0.839 161 D CB -0.594 40.268 40.800 0.104 0.000 0.962 161 D HN 0.379 nan 8.370 nan 0.000 0.446 162 I N 0.001 120.506 120.570 -0.109 0.000 2.226 162 I HA -0.154 4.019 4.170 0.005 0.000 0.245 162 I C 2.205 178.319 176.117 -0.005 0.000 1.100 162 I CA 1.092 62.373 61.300 -0.030 0.000 1.374 162 I CB -0.346 37.626 38.000 -0.047 0.000 1.057 162 I HN 0.186 nan 8.210 nan 0.000 0.413 163 L N 0.302 121.411 121.223 -0.191 0.000 2.027 163 L HA -0.212 4.131 4.340 0.005 0.000 0.206 163 L C 2.388 179.252 176.870 -0.009 0.000 1.074 163 L CA 1.821 56.578 54.840 -0.139 0.000 0.745 163 L CB -1.061 40.906 42.059 -0.154 0.000 0.898 163 L HN 0.411 nan 8.230 nan 0.000 0.433 164 D N 0.200 120.490 120.400 -0.183 0.000 2.104 164 D HA -0.274 4.369 4.640 0.005 0.000 0.194 164 D C 1.868 178.157 176.300 -0.018 0.000 0.994 164 D CA 1.735 55.634 54.000 -0.168 0.000 0.830 164 D CB -0.230 40.220 40.800 -0.583 0.000 0.959 164 D HN 0.451 nan 8.370 nan 0.000 0.452 165 Q N -0.997 118.782 119.800 -0.035 0.000 2.135 165 Q HA -0.198 4.145 4.340 0.005 0.000 0.204 165 Q C 2.309 178.376 176.000 0.110 0.000 0.981 165 Q CA 1.332 57.129 55.803 -0.010 0.000 0.856 165 Q CB -0.448 28.251 28.738 -0.066 0.000 0.902 165 Q HN 0.463 nan 8.270 nan 0.000 0.425 166 Y N 0.025 120.380 120.300 0.091 0.000 2.242 166 Y HA -0.195 4.358 4.550 0.005 0.000 0.291 166 Y C 2.348 178.423 175.900 0.292 0.000 1.137 166 Y CA 1.470 59.693 58.100 0.206 0.000 1.181 166 Y CB -0.406 38.140 38.460 0.143 0.000 0.989 166 Y HN 0.312 nan 8.280 nan 0.000 0.527 167 H N -0.245 118.965 119.070 0.234 0.000 2.352 167 H HA -0.174 4.385 4.556 0.005 0.000 0.299 167 H C 2.070 177.478 175.328 0.133 0.000 1.097 167 H CA 1.650 57.798 56.048 0.166 0.000 1.311 167 H CB -0.160 29.665 29.762 0.105 0.000 1.377 167 H HN 0.293 nan 8.280 nan 0.000 0.504 168 I N 0.075 120.665 120.570 0.034 0.000 2.361 168 I HA -0.272 3.901 4.170 0.005 0.000 0.251 168 I C 2.235 178.378 176.117 0.043 0.000 1.133 168 I CA 0.878 62.151 61.300 -0.046 0.000 1.413 168 I CB -0.338 37.633 38.000 -0.048 0.000 1.073 168 I HN 0.242 nan 8.210 nan 0.000 0.424 169 F N 1.441 121.400 119.950 0.015 0.000 2.163 169 F HA -0.079 4.451 4.527 0.005 0.000 0.297 169 F C 1.161 177.018 175.800 0.094 0.000 1.094 169 F CA 1.163 59.191 58.000 0.047 0.000 1.290 169 F CB 0.340 39.358 39.000 0.031 0.000 1.017 169 F HN -0.085 nan 8.300 nan 0.000 0.483 170 E N -0.351 119.960 120.200 0.186 0.000 2.528 170 E HA 0.262 4.615 4.350 0.005 0.000 0.277 170 E C -2.128 174.616 176.600 0.240 0.000 0.980 170 E CA -2.845 53.647 56.400 0.154 0.000 0.796 170 E CB 1.064 30.921 29.700 0.261 0.000 1.427 170 E HN -0.105 nan 8.360 nan 0.000 0.394 171 P HA -0.170 nan 4.420 nan 0.000 0.217 171 P C 0.478 177.987 177.300 0.348 0.000 1.151 171 P CA 1.300 64.491 63.100 0.153 0.000 0.849 171 P CB 0.455 32.172 31.700 0.029 0.000 0.787 172 K N -0.771 119.759 120.400 0.217 0.000 2.418 172 K HA -0.029 4.294 4.320 0.005 0.000 0.195 172 K C 1.965 178.655 176.600 0.151 0.000 1.035 172 K CA 0.652 57.039 56.287 0.166 0.000 1.003 172 K CB -1.081 31.479 32.500 0.100 0.000 0.793 172 K HN 0.276 nan 8.250 nan 0.000 0.494 173 C N -0.084 119.343 119.300 0.211 0.000 2.402 173 C HA -0.015 4.448 4.460 0.005 0.000 0.301 173 C C 1.243 176.358 174.990 0.210 0.000 1.455 173 C CA 0.226 59.374 59.018 0.216 0.000 1.787 173 C CB -0.913 26.994 27.740 0.278 0.000 1.726 173 C HN 0.223 nan 8.230 nan 0.000 0.565 174 L N 0.249 121.511 121.223 0.065 0.000 2.858 174 L HA 0.315 4.658 4.340 0.005 0.000 0.251 174 L C 1.574 178.482 176.870 0.062 0.000 1.149 174 L CA 0.776 55.667 54.840 0.085 0.000 0.955 174 L CB -0.285 41.662 42.059 -0.187 0.000 1.289 174 L HN 0.116 nan 8.230 nan 0.000 0.542 175 D N 0.770 121.179 120.400 0.015 0.000 2.123 175 D HA -0.105 4.538 4.640 0.005 0.000 0.196 175 D C 2.016 178.231 176.300 -0.142 0.000 0.992 175 D CA 1.561 55.539 54.000 -0.036 0.000 0.833 175 D CB 0.222 41.007 40.800 -0.025 0.000 0.954 175 D HN 0.264 nan 8.370 nan 0.000 0.455 176 A N -0.719 121.888 122.820 -0.355 0.000 2.251 176 A HA 0.094 4.417 4.320 0.005 0.000 0.209 176 A C 0.142 177.285 177.584 -0.735 0.000 1.187 176 A CA -0.044 51.628 52.037 -0.608 0.000 0.823 176 A CB -0.375 18.080 19.000 -0.908 0.000 0.846 176 A HN 0.090 nan 8.150 nan 0.000 0.486 177 F N -0.419 119.535 119.950 0.006 0.000 2.627 177 F HA 0.308 4.838 4.527 0.006 0.000 0.329 177 F C -1.691 174.118 175.800 0.016 0.000 1.378 177 F CA -2.507 55.500 58.000 0.012 0.000 1.134 177 F CB 0.616 39.628 39.000 0.021 0.000 1.229 177 F HN 0.044 nan 8.300 nan 0.000 0.537 178 P HA -0.311 nan 4.420 nan 0.000 0.222 178 P C 1.733 179.103 177.300 0.117 0.000 1.155 178 P CA 1.583 64.738 63.100 0.092 0.000 0.890 178 P CB 0.359 32.091 31.700 0.052 0.000 0.790 179 N N -0.344 118.435 118.700 0.132 0.000 2.036 179 N HA -0.180 4.563 4.740 0.005 0.000 0.199 179 N C 1.734 177.324 175.510 0.134 0.000 1.036 179 N CA 1.616 54.726 53.050 0.101 0.000 0.870 179 N CB -1.013 37.532 38.487 0.098 0.000 1.055 179 N HN 0.129 nan 8.380 nan 0.000 0.436 180 L N 0.771 122.095 121.223 0.168 0.000 1.976 180 L HA -0.147 4.196 4.340 0.005 0.000 0.209 180 L C 2.453 179.464 176.870 0.235 0.000 1.071 180 L CA 1.275 56.239 54.840 0.207 0.000 0.746 180 L CB -0.564 41.584 42.059 0.148 0.000 0.890 180 L HN 0.152 nan 8.230 nan 0.000 0.432 181 K N -0.064 120.430 120.400 0.158 0.000 2.107 181 K HA -0.293 4.030 4.320 0.005 0.000 0.211 181 K C 1.862 178.543 176.600 0.135 0.000 1.049 181 K CA 2.049 58.406 56.287 0.117 0.000 0.927 181 K CB -0.467 32.080 32.500 0.078 0.000 0.714 181 K HN 0.437 nan 8.250 nan 0.000 0.452 182 D N 0.377 120.859 120.400 0.136 0.000 2.224 182 D HA -0.154 4.489 4.640 0.005 0.000 0.205 182 D C 1.824 178.217 176.300 0.156 0.000 0.965 182 D CA 0.614 54.684 54.000 0.118 0.000 0.852 182 D CB 0.033 40.886 40.800 0.089 0.000 0.947 182 D HN 0.143 nan 8.370 nan 0.000 0.494 183 F N 1.128 121.116 119.950 0.063 0.000 2.186 183 F HA -0.114 4.416 4.527 0.005 0.000 0.299 183 F C 1.888 177.785 175.800 0.163 0.000 1.090 183 F CA 0.582 58.630 58.000 0.080 0.000 1.307 183 F CB -0.449 38.594 39.000 0.072 0.000 1.019 183 F HN -0.091 nan 8.300 nan 0.000 0.489 184 L N 0.860 122.079 121.223 -0.007 0.000 2.046 184 L HA -0.074 4.269 4.340 0.005 0.000 0.208 184 L C 2.710 179.570 176.870 -0.017 0.000 1.077 184 L CA 1.943 56.776 54.840 -0.012 0.000 0.747 184 L CB -1.791 40.399 42.059 0.218 0.000 0.896 184 L HN 0.289 nan 8.230 nan 0.000 0.432 185 A N -1.326 121.500 122.820 0.009 0.000 1.930 185 A HA -0.180 4.143 4.320 0.005 0.000 0.217 185 A C 2.514 180.057 177.584 -0.068 0.000 1.175 185 A CA 1.229 53.264 52.037 -0.003 0.000 0.627 185 A CB -0.434 18.581 19.000 0.025 0.000 0.815 185 A HN 0.315 nan 8.150 nan 0.000 0.443 186 R N -1.692 118.758 120.500 -0.083 0.000 2.073 186 R HA -0.138 4.205 4.340 0.005 0.000 0.234 186 R C 2.003 178.181 176.300 -0.203 0.000 1.134 186 R CA 1.772 57.811 56.100 -0.102 0.000 0.952 186 R CB -0.494 29.781 30.300 -0.042 0.000 0.850 186 R HN 0.558 nan 8.270 nan 0.000 0.433 187 F N 2.102 121.755 119.950 -0.495 0.000 2.069 187 F HA -0.209 4.321 4.527 0.004 0.000 0.298 187 F C 1.656 177.133 175.800 -0.537 0.000 1.113 187 F CA 1.934 59.543 58.000 -0.653 0.000 1.214 187 F CB -0.102 38.264 39.000 -1.057 0.000 0.978 187 F HN 0.068 nan 8.300 nan 0.000 0.474 188 E N -0.563 119.445 120.200 -0.321 0.000 2.516 188 E HA -0.020 4.333 4.350 0.005 0.000 0.199 188 E C 1.892 178.356 176.600 -0.227 0.000 1.069 188 E CA 0.527 56.761 56.400 -0.277 0.000 0.876 188 E CB -0.388 29.262 29.700 -0.083 0.000 0.843 188 E HN 0.559 nan 8.360 nan 0.000 0.530 189 G N 0.566 109.237 108.800 -0.216 0.000 3.126 189 G HA2 0.123 4.086 3.960 0.005 0.000 0.224 189 G HA3 0.123 4.086 3.960 0.005 0.000 0.224 189 G C 0.305 175.113 174.900 -0.153 0.000 1.142 189 G CA -0.412 44.601 45.100 -0.145 0.000 0.759 189 G HN 0.036 nan 8.290 nan 0.000 0.550 190 L N 1.227 122.308 121.223 -0.237 0.000 2.433 190 L HA 0.175 4.517 4.340 0.005 0.000 0.275 190 L C 1.577 178.378 176.870 -0.114 0.000 1.128 190 L CA -0.446 54.296 54.840 -0.163 0.000 0.875 190 L CB 0.989 42.898 42.059 -0.251 0.000 1.171 190 L HN 0.103 nan 8.230 nan 0.000 0.463 191 K N 2.500 122.853 120.400 -0.079 0.000 2.108 191 K HA -0.292 4.031 4.320 0.005 0.000 0.219 191 K C 1.614 178.178 176.600 -0.060 0.000 1.054 191 K CA 2.114 58.358 56.287 -0.072 0.000 0.945 191 K CB -0.117 32.345 32.500 -0.063 0.000 0.728 191 K HN 0.539 nan 8.250 nan 0.000 0.462 192 K N -0.065 120.295 120.400 -0.067 0.000 2.288 192 K HA -0.034 4.289 4.320 0.005 0.000 0.201 192 K C 1.993 178.623 176.600 0.051 0.000 1.048 192 K CA 0.778 57.050 56.287 -0.026 0.000 0.956 192 K CB 0.012 32.458 32.500 -0.091 0.000 0.746 192 K HN 0.158 nan 8.250 nan 0.000 0.461 193 I N 1.478 122.050 120.570 0.002 0.000 2.193 193 I HA -0.173 4.000 4.170 0.005 0.000 0.240 193 I C 2.632 178.726 176.117 -0.038 0.000 1.084 193 I CA 1.075 62.362 61.300 -0.022 0.000 1.365 193 I CB -1.348 36.452 38.000 -0.333 0.000 1.064 193 I HN 0.131 nan 8.210 nan 0.000 0.410 194 S N 0.852 116.494 115.700 -0.097 0.000 2.374 194 S HA -0.203 4.270 4.470 0.005 0.000 0.227 194 S C 2.213 176.768 174.600 -0.075 0.000 1.037 194 S CA 1.753 59.892 58.200 -0.101 0.000 1.024 194 S CB -0.227 62.922 63.200 -0.085 0.000 0.861 194 S HN 0.481 nan 8.310 nan 0.000 0.456 195 A N -0.256 122.550 122.820 -0.023 0.000 1.933 195 A HA -0.054 4.269 4.320 0.005 0.000 0.218 195 A C 2.043 179.667 177.584 0.067 0.000 1.175 195 A CA 1.708 53.752 52.037 0.012 0.000 0.628 195 A CB -0.967 18.046 19.000 0.022 0.000 0.814 195 A HN 0.786 nan 8.150 nan 0.000 0.444 196 Y N 0.603 120.883 120.300 -0.033 0.000 2.243 196 Y HA -0.040 4.513 4.550 0.005 0.000 0.293 196 Y C 2.157 178.029 175.900 -0.047 0.000 1.124 196 Y CA 1.627 59.740 58.100 0.023 0.000 1.159 196 Y CB -0.434 38.086 38.460 0.099 0.000 1.008 196 Y HN 0.298 nan 8.280 nan 0.000 0.527 197 M N 0.975 120.285 119.600 -0.482 0.000 2.446 197 M HA -0.145 4.338 4.480 0.005 0.000 0.263 197 M C 1.440 177.380 176.300 -0.600 0.000 1.066 197 M CA 1.731 56.403 55.300 -1.048 0.000 1.087 197 M CB -0.453 31.531 32.600 -1.026 0.000 1.406 197 M HN 0.249 nan 8.290 nan 0.000 0.459 198 K N 0.566 120.793 120.400 -0.287 0.000 2.374 198 K HA 0.175 4.498 4.320 0.005 0.000 0.196 198 K C 0.616 177.173 176.600 -0.071 0.000 1.023 198 K CA 0.178 56.376 56.287 -0.149 0.000 1.103 198 K CB 0.017 32.461 32.500 -0.093 0.000 0.848 198 K HN 0.272 nan 8.250 nan 0.000 0.528 199 S N 0.858 116.520 115.700 -0.063 0.000 2.645 199 S HA 0.076 4.549 4.470 0.005 0.000 0.266 199 S C 1.258 175.890 174.600 0.054 0.000 1.258 199 S CA -0.181 58.041 58.200 0.037 0.000 0.990 199 S CB 1.549 64.845 63.200 0.161 0.000 0.967 199 S HN 0.267 nan 8.310 nan 0.000 0.556 200 S N 1.279 117.023 115.700 0.074 0.000 2.399 200 S HA -0.127 4.346 4.470 0.005 0.000 0.231 200 S C 1.577 176.240 174.600 0.104 0.000 1.022 200 S CA 0.687 58.930 58.200 0.072 0.000 0.983 200 S CB -0.602 62.630 63.200 0.054 0.000 0.803 200 S HN 0.796 nan 8.310 nan 0.000 0.480 201 R N -0.169 120.431 120.500 0.166 0.000 2.357 201 R HA 0.133 4.476 4.340 0.005 0.000 0.202 201 R C 0.070 176.518 176.300 0.247 0.000 1.047 201 R CA 0.203 56.457 56.100 0.257 0.000 1.034 201 R CB -0.368 30.189 30.300 0.430 0.000 0.875 201 R HN 0.466 nan 8.270 nan 0.000 0.473 202 Y N 0.855 121.108 120.300 -0.079 0.000 2.411 202 Y HA 0.167 4.720 4.550 0.005 0.000 0.333 202 Y C -0.162 175.732 175.900 -0.009 0.000 1.186 202 Y CA -0.340 57.637 58.100 -0.204 0.000 1.381 202 Y CB 0.713 38.943 38.460 -0.383 0.000 1.273 202 Y HN -0.109 nan 8.280 nan 0.000 0.546 203 L N 5.082 126.065 121.223 -0.400 0.000 2.492 203 L HA 0.250 4.593 4.340 0.005 0.000 0.259 203 L C 0.234 176.828 176.870 -0.459 0.000 1.229 203 L CA 0.369 55.049 54.840 -0.266 0.000 0.903 203 L CB 0.858 42.876 42.059 -0.068 0.000 1.114 203 L HN 0.730 nan 8.230 nan 0.000 0.494 204 S N 0.586 116.014 115.700 -0.455 0.000 2.425 204 S HA 0.160 4.633 4.470 0.005 0.000 0.225 204 S C 0.716 175.165 174.600 -0.252 0.000 1.024 204 S CA 1.111 59.089 58.200 -0.370 0.000 0.951 204 S CB 0.000 63.183 63.200 -0.028 0.000 0.796 204 S HN 0.760 nan 8.310 nan 0.000 0.498 205 T N 0.109 114.569 114.554 -0.157 0.000 2.853 205 T HA 0.578 4.931 4.350 0.005 0.000 0.311 205 T C -3.317 171.335 174.700 -0.081 0.000 1.307 205 T CA -1.581 60.441 62.100 -0.129 0.000 1.019 205 T CB 1.363 70.175 68.868 -0.093 0.000 1.264 205 T HN -0.052 nan 8.240 nan 0.000 0.497 206 P HA 0.296 nan 4.420 nan 0.000 0.272 206 P C 1.127 178.349 177.300 -0.130 0.000 1.223 206 P CA -0.790 62.263 63.100 -0.079 0.000 0.784 206 P CB 0.730 32.411 31.700 -0.032 0.000 0.923 207 I N -2.499 117.936 120.570 -0.225 0.000 2.628 207 I HA 0.087 4.260 4.170 0.005 0.000 0.255 207 I C 0.331 176.213 176.117 -0.391 0.000 1.119 207 I CA 0.732 61.794 61.300 -0.397 0.000 1.448 207 I CB -0.479 37.146 38.000 -0.626 0.000 1.133 207 I HN -0.034 nan 8.210 nan 0.000 0.438 208 F N 2.297 122.239 119.950 -0.012 0.000 2.452 208 F HA 0.483 5.013 4.527 0.004 0.000 0.353 208 F C 1.304 177.124 175.800 0.034 0.000 1.089 208 F CA -0.679 57.339 58.000 0.029 0.000 1.080 208 F CB 0.430 39.418 39.000 -0.019 0.000 1.399 208 F HN 0.004 nan 8.300 nan 0.000 0.492 209 S N -0.077 115.827 115.700 0.339 0.000 2.713 209 S HA 0.300 4.773 4.470 0.005 0.000 0.277 209 S C 0.829 175.484 174.600 0.092 0.000 1.168 209 S CA -0.731 57.579 58.200 0.183 0.000 0.994 209 S CB 0.927 64.240 63.200 0.188 0.000 1.054 209 S HN 0.557 nan 8.310 nan 0.000 0.555 210 K N 0.009 120.465 120.400 0.094 0.000 2.127 210 K HA -0.132 4.190 4.320 0.005 0.000 0.208 210 K C 1.480 178.094 176.600 0.022 0.000 1.047 210 K CA 1.363 57.719 56.287 0.116 0.000 0.927 210 K CB -1.011 31.652 32.500 0.272 0.000 0.716 210 K HN 0.504 nan 8.250 nan 0.000 0.450 211 L N 0.323 121.428 121.223 -0.198 0.000 2.599 211 L HA 0.159 4.502 4.340 0.005 0.000 0.230 211 L C 0.957 177.637 176.870 -0.317 0.000 1.141 211 L CA 0.102 54.713 54.840 -0.383 0.000 0.877 211 L CB -0.899 40.716 42.059 -0.741 0.000 1.009 211 L HN -0.041 nan 8.230 nan 0.000 0.447 212 A N -0.639 121.885 122.820 -0.494 0.000 2.351 212 A HA 0.512 4.835 4.320 0.005 0.000 0.257 212 A C 0.455 177.706 177.584 -0.554 0.000 1.087 212 A CA -0.258 51.217 52.037 -0.937 0.000 0.798 212 A CB 0.365 18.916 19.000 -0.749 0.000 1.033 212 A HN 0.240 nan 8.150 nan 0.000 0.488 216 N N 1.058 119.729 118.700 -0.048 0.000 2.395 216 N HA 0.041 4.784 4.740 0.005 0.000 0.175 216 N C 0.588 176.093 175.510 -0.009 0.000 1.029 216 N CA -0.179 52.848 53.050 -0.039 0.000 0.897 216 N CB 0.013 38.444 38.487 -0.093 0.000 0.991 216 N HN 0.544 nan 8.380 nan 0.000 0.441 217 K N 0.000 120.387 120.400 -0.021 0.000 2.780 217 K HA 0.000 4.323 4.320 0.005 0.000 0.191 217 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 217 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543