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 2fq1_1_B DATA FIRST_RESID 4 DATA SEQUENCE PKLQAYALPE SHDIPQNKVD WAFEPQRAAL LIHDMQDYFV SFWGENCPMM DATA SEQUENCE EQVIANIAAL RDYCKQHNIP VYYTAQPKEQ SDEDRALLND MWGPGLTRSP DATA SEQUENCE EQQKVVDRLT PDADDTVLVK WRYSAFHRSP LEQMLKESGR NQLIITGVYA DATA SEQUENCE HIGCMTTATD AFMRDIKPFM VADALADFSR DEHLMSLKYV AGRSGRVVMT DATA SEQUENCE EELLPAPIPA SKAALREVIL PLLDESDEPF DDDNLIDYGL DSVRMMALAA DATA SEQUENCE RWRKVHGDID FVMLAKNPTI DAWWKLLSR 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.137 177.300 -0.272 0.000 1.155 4 P CA 0.000 62.801 63.100 -0.498 0.000 0.800 4 P CB 0.000 31.355 31.700 -0.576 0.000 0.726 5 K N 0.372 120.646 120.400 -0.210 0.000 2.393 5 K HA 0.862 5.199 4.320 0.027 0.000 0.241 5 K C -0.502 175.950 176.600 -0.247 0.000 1.055 5 K CA -0.353 55.797 56.287 -0.228 0.000 0.951 5 K CB 0.337 32.802 32.500 -0.058 0.000 1.285 5 K HN 0.052 nan 8.250 nan 0.000 0.500 6 L N 0.718 121.776 121.223 -0.275 0.000 2.346 6 L HA 0.732 5.088 4.340 0.027 0.000 0.274 6 L C 0.467 177.295 176.870 -0.070 0.000 1.007 6 L CA -1.212 53.436 54.840 -0.321 0.000 0.818 6 L CB 1.811 43.353 42.059 -0.861 0.000 1.284 6 L HN 0.944 nan 8.230 nan 0.000 0.424 7 Q N 1.591 121.467 119.800 0.127 0.000 2.342 7 Q HA 0.797 5.154 4.340 0.027 0.000 0.267 7 Q C -0.125 176.146 176.000 0.451 0.000 1.038 7 Q CA -0.385 55.578 55.803 0.266 0.000 0.832 7 Q CB 1.927 30.766 28.738 0.169 0.000 1.323 7 Q HN 0.846 nan 8.270 nan 0.000 0.448 8 A N 1.028 124.072 122.820 0.374 0.000 2.536 8 A HA 0.608 4.945 4.320 0.027 0.000 0.234 8 A C -0.038 177.676 177.584 0.217 0.000 1.076 8 A CA 0.936 53.084 52.037 0.186 0.000 0.769 8 A CB -0.223 18.799 19.000 0.037 0.000 1.020 8 A HN 1.860 nan 8.150 nan 0.000 0.508 9 Y N -3.209 117.172 120.300 0.135 0.000 2.728 9 Y HA 0.682 5.248 4.550 0.027 0.000 0.330 9 Y C -0.055 175.872 175.900 0.045 0.000 1.234 9 Y CA -1.134 57.023 58.100 0.095 0.000 1.070 9 Y CB 0.873 39.404 38.460 0.119 0.000 1.300 9 Y HN 0.869 nan 8.280 nan 0.000 0.467 10 A N 2.430 125.398 122.820 0.245 0.000 2.410 10 A HA 0.426 4.762 4.320 0.027 0.000 0.292 10 A C -0.213 177.441 177.584 0.117 0.000 1.232 10 A CA -0.455 51.647 52.037 0.108 0.000 0.893 10 A CB -1.004 18.047 19.000 0.085 0.000 1.131 10 A HN 0.736 nan 8.150 nan 0.000 0.530 11 L N 4.310 125.519 121.223 -0.022 0.000 2.573 11 L HA 0.066 4.422 4.340 0.027 0.000 0.290 11 L C -1.442 175.377 176.870 -0.085 0.000 1.247 11 L CA -0.941 53.863 54.840 -0.059 0.000 0.876 11 L CB 0.235 42.236 42.059 -0.095 0.000 1.123 11 L HN 0.527 nan 8.230 nan 0.000 0.505 12 P HA 0.051 nan 4.420 nan 0.000 0.265 12 P C -0.793 176.405 177.300 -0.170 0.000 1.193 12 P CA 0.141 63.125 63.100 -0.193 0.000 0.765 12 P CB 0.642 32.201 31.700 -0.235 0.000 0.823 13 E N 0.873 120.918 120.200 -0.258 0.000 2.285 13 E HA 0.231 4.597 4.350 0.027 0.000 0.254 13 E C 1.161 177.590 176.600 -0.286 0.000 1.011 13 E CA -0.851 55.393 56.400 -0.259 0.000 0.873 13 E CB 0.621 30.148 29.700 -0.288 0.000 1.229 13 E HN 0.247 nan 8.360 nan 0.000 0.422 14 S N 0.588 116.200 115.700 -0.147 0.000 2.387 14 S HA -0.189 4.297 4.470 0.027 0.000 0.230 14 S C 1.666 176.229 174.600 -0.061 0.000 1.035 14 S CA 1.525 59.686 58.200 -0.065 0.000 1.014 14 S CB -0.476 62.733 63.200 0.015 0.000 0.836 14 S HN 0.521 nan 8.310 nan 0.000 0.466 15 H N -0.103 118.957 119.070 -0.017 0.000 2.529 15 H HA 0.159 4.731 4.556 0.027 0.000 0.277 15 H C 0.645 175.961 175.328 -0.020 0.000 0.999 15 H CA 0.900 56.937 56.048 -0.017 0.000 1.256 15 H CB -0.315 29.438 29.762 -0.014 0.000 1.402 15 H HN 0.321 nan 8.280 nan 0.000 0.566 16 D N 1.534 121.735 120.400 -0.331 0.000 2.317 16 D HA 0.087 4.744 4.640 0.027 0.000 0.211 16 D C 0.771 177.008 176.300 -0.104 0.000 0.966 16 D CA 0.130 54.015 54.000 -0.193 0.000 0.876 16 D CB 0.486 41.135 40.800 -0.252 0.000 0.927 16 D HN 0.402 nan 8.370 nan 0.000 0.519 17 I N 3.129 123.644 120.570 -0.093 0.000 2.517 17 I HA 0.057 4.244 4.170 0.027 0.000 0.285 17 I C -1.996 174.097 176.117 -0.041 0.000 1.106 17 I CA -1.514 59.752 61.300 -0.056 0.000 1.402 17 I CB 0.463 38.434 38.000 -0.048 0.000 1.399 17 I HN -0.290 nan 8.210 nan 0.000 0.535 18 P HA 0.098 nan 4.420 nan 0.000 0.274 18 P C -0.756 176.510 177.300 -0.056 0.000 1.231 18 P CA -0.598 62.477 63.100 -0.042 0.000 0.790 18 P CB 0.472 32.145 31.700 -0.044 0.000 0.951 19 Q N 2.126 121.893 119.800 -0.056 0.000 2.247 19 Q HA 0.023 4.379 4.340 0.027 0.000 0.288 19 Q C -0.279 175.661 176.000 -0.100 0.000 1.079 19 Q CA 0.589 56.352 55.803 -0.068 0.000 0.932 19 Q CB -0.313 28.390 28.738 -0.058 0.000 1.133 19 Q HN 0.273 nan 8.270 nan 0.000 0.377 20 N N 3.218 121.844 118.700 -0.122 0.000 2.513 20 N HA 0.015 4.772 4.740 0.027 0.000 0.268 20 N C 0.328 175.720 175.510 -0.197 0.000 1.180 20 N CA 0.050 52.990 53.050 -0.183 0.000 0.948 20 N CB 0.858 39.212 38.487 -0.222 0.000 1.083 20 N HN 0.529 nan 8.380 nan 0.000 0.455 21 K N 0.286 120.548 120.400 -0.230 0.000 2.026 21 K HA -0.072 4.264 4.320 0.027 0.000 0.208 21 K C 0.760 177.195 176.600 -0.275 0.000 1.048 21 K CA 0.886 57.042 56.287 -0.219 0.000 0.929 21 K CB 0.054 32.425 32.500 -0.215 0.000 0.713 21 K HN 0.571 nan 8.250 nan 0.000 0.439 22 V N 0.112 119.758 119.914 -0.448 0.000 2.997 22 V HA 0.234 4.371 4.120 0.027 0.000 0.311 22 V C -0.389 175.386 176.094 -0.532 0.000 1.066 22 V CA -0.649 61.272 62.300 -0.632 0.000 1.039 22 V CB 1.578 32.597 31.823 -1.340 0.000 1.081 22 V HN 0.323 nan 8.190 nan 0.000 0.467 23 D N -0.296 119.840 120.400 -0.439 0.000 2.760 23 D HA 0.127 4.784 4.640 0.027 0.000 0.314 23 D C -0.330 175.987 176.300 0.028 0.000 1.464 23 D CA -0.382 53.514 54.000 -0.173 0.000 0.797 23 D CB -0.341 40.420 40.800 -0.065 0.000 1.149 23 D HN 0.606 nan 8.370 nan 0.000 0.455 24 W N 2.203 123.542 121.300 0.066 0.000 2.443 24 W HA 0.428 5.099 4.660 0.017 0.000 0.335 24 W C 0.741 177.451 176.519 0.317 0.000 1.382 24 W CA -1.314 56.132 57.345 0.169 0.000 1.305 24 W CB -0.526 29.044 29.460 0.182 0.000 1.283 24 W HN 0.091 nan 8.180 nan 0.000 0.567 25 A N 5.568 128.661 122.820 0.455 0.000 2.440 25 A HA 0.238 4.574 4.320 0.027 0.000 0.251 25 A C -0.538 177.298 177.584 0.421 0.000 1.089 25 A CA -0.578 51.684 52.037 0.376 0.000 0.779 25 A CB 0.027 19.159 19.000 0.220 0.000 1.022 25 A HN 0.527 nan 8.150 nan 0.000 0.492 26 F N 1.810 121.864 119.950 0.174 0.000 2.578 26 F HA 0.201 4.743 4.527 0.026 0.000 0.376 26 F C 0.465 176.224 175.800 -0.068 0.000 1.085 26 F CA 0.637 58.532 58.000 -0.174 0.000 1.260 26 F CB 0.478 39.304 39.000 -0.289 0.000 1.095 26 F HN 0.637 nan 8.300 nan 0.000 0.573 27 E N 8.040 127.804 120.200 -0.727 0.000 2.267 27 E HA 0.170 4.537 4.350 0.027 0.000 0.248 27 E C -2.125 173.969 176.600 -0.842 0.000 0.899 27 E CA -1.848 54.202 56.400 -0.583 0.000 0.764 27 E CB 1.433 30.981 29.700 -0.253 0.000 1.227 27 E HN 0.423 nan 8.360 nan 0.000 0.421 28 P HA -0.298 nan 4.420 nan 0.000 0.216 28 P C 1.406 178.551 177.300 -0.259 0.000 1.154 28 P CA 1.423 64.218 63.100 -0.508 0.000 0.865 28 P CB 0.204 31.802 31.700 -0.170 0.000 0.789 29 Q N -0.869 118.812 119.800 -0.199 0.000 2.369 29 Q HA -0.060 4.297 4.340 0.027 0.000 0.206 29 Q C 1.433 177.374 176.000 -0.099 0.000 0.963 29 Q CA 1.187 56.924 55.803 -0.110 0.000 0.894 29 Q CB -0.404 28.287 28.738 -0.080 0.000 0.965 29 Q HN 0.348 nan 8.270 nan 0.000 0.475 30 R N 0.116 120.528 120.500 -0.147 0.000 2.437 30 R HA 0.463 4.819 4.340 0.027 0.000 0.257 30 R C 0.189 176.442 176.300 -0.078 0.000 0.927 30 R CA 0.408 56.447 56.100 -0.100 0.000 1.078 30 R CB 1.050 31.288 30.300 -0.103 0.000 1.161 30 R HN 0.163 nan 8.270 nan 0.000 0.529 31 A N 1.027 123.784 122.820 -0.106 0.000 2.299 31 A HA 0.855 5.191 4.320 0.027 0.000 0.332 31 A C -0.717 176.917 177.584 0.084 0.000 1.131 31 A CA -0.409 51.617 52.037 -0.018 0.000 0.844 31 A CB 1.401 20.359 19.000 -0.071 0.000 1.251 31 A HN 0.199 nan 8.150 nan 0.000 0.486 32 A N -0.151 122.763 122.820 0.156 0.000 2.566 32 A HA 0.711 5.048 4.320 0.027 0.000 0.292 32 A C -1.544 176.169 177.584 0.215 0.000 1.112 32 A CA -0.453 51.714 52.037 0.217 0.000 0.707 32 A CB 1.310 20.494 19.000 0.307 0.000 1.302 32 A HN 1.712 nan 8.150 nan 0.000 0.409 33 L N 1.017 122.370 121.223 0.218 0.000 2.313 33 L HA 0.761 5.117 4.340 0.027 0.000 0.283 33 L C -1.287 175.667 176.870 0.140 0.000 1.013 33 L CA -0.601 54.325 54.840 0.143 0.000 0.816 33 L CB 1.444 43.550 42.059 0.079 0.000 1.236 33 L HN 0.688 nan 8.230 nan 0.000 0.419 34 L N 6.479 127.750 121.223 0.081 0.000 2.282 34 L HA 0.564 4.921 4.340 0.027 0.000 0.288 34 L C -0.825 176.023 176.870 -0.036 0.000 1.033 34 L CA 0.043 54.904 54.840 0.034 0.000 0.807 34 L CB 0.994 43.071 42.059 0.029 0.000 1.209 34 L HN 0.553 nan 8.230 nan 0.000 0.423 35 I N 5.543 126.020 120.570 -0.154 0.000 2.347 35 I HA 0.194 4.381 4.170 0.027 0.000 0.283 35 I C -0.364 175.719 176.117 -0.056 0.000 1.058 35 I CA -0.489 60.697 61.300 -0.190 0.000 1.202 35 I CB 0.338 38.023 38.000 -0.525 0.000 1.386 35 I HN 0.567 nan 8.210 nan 0.000 0.475 36 H N 7.491 126.508 119.070 -0.089 0.000 2.846 36 H HA 0.067 4.639 4.556 0.027 0.000 0.278 36 H C -0.426 174.842 175.328 -0.099 0.000 1.117 36 H CA 0.087 56.084 56.048 -0.084 0.000 1.406 36 H CB 0.574 30.276 29.762 -0.099 0.000 1.445 36 H HN 0.599 nan 8.280 nan 0.000 0.469 37 D N 4.192 124.411 120.400 -0.302 0.000 2.723 37 D HA -0.183 4.474 4.640 0.027 0.000 0.236 37 D C 0.183 176.470 176.300 -0.022 0.000 1.138 37 D CA 0.394 54.241 54.000 -0.254 0.000 0.676 37 D CB -0.773 39.673 40.800 -0.591 0.000 1.069 37 D HN 0.603 nan 8.370 nan 0.000 0.430 38 M N 0.596 120.244 119.600 0.080 0.000 3.652 38 M HA 0.103 4.600 4.480 0.027 0.000 0.208 38 M C 0.448 176.858 176.300 0.184 0.000 1.307 38 M CA 0.441 55.819 55.300 0.130 0.000 1.524 38 M CB -0.340 32.326 32.600 0.110 0.000 1.067 38 M HN 0.052 nan 8.290 nan 0.000 0.590 39 Q N -0.273 119.702 119.800 0.292 0.000 2.214 39 Q HA 0.175 4.532 4.340 0.027 0.000 0.251 39 Q C 0.661 176.762 176.000 0.169 0.000 0.936 39 Q CA -0.783 55.158 55.803 0.229 0.000 0.894 39 Q CB 1.730 30.625 28.738 0.262 0.000 1.252 39 Q HN 0.275 nan 8.270 nan 0.000 0.448 40 D N 0.731 121.171 120.400 0.067 0.000 2.149 40 D HA -0.250 4.407 4.640 0.027 0.000 0.194 40 D C 1.434 177.693 176.300 -0.068 0.000 1.001 40 D CA 1.666 55.673 54.000 0.011 0.000 0.849 40 D CB -0.077 40.714 40.800 -0.015 0.000 0.939 40 D HN 0.614 nan 8.370 nan 0.000 0.449 41 Y N 0.372 120.505 120.300 -0.277 0.000 2.081 41 Y HA -0.311 4.255 4.550 0.027 0.000 0.280 41 Y C 2.156 177.763 175.900 -0.489 0.000 1.163 41 Y CA 1.767 59.558 58.100 -0.515 0.000 1.135 41 Y CB -0.414 37.612 38.460 -0.724 0.000 0.970 41 Y HN -0.132 nan 8.280 nan 0.000 0.498 42 F N -1.344 118.663 119.950 0.096 0.000 2.206 42 F HA -0.122 4.422 4.527 0.028 0.000 0.298 42 F C 2.277 178.262 175.800 0.307 0.000 1.090 42 F CA 1.120 59.275 58.000 0.258 0.000 1.323 42 F CB -1.085 38.036 39.000 0.201 0.000 1.028 42 F HN -0.133 nan 8.300 nan 0.000 0.492 43 V N -1.430 118.711 119.914 0.377 0.000 2.591 43 V HA -0.155 3.981 4.120 0.027 0.000 0.249 43 V C 1.999 178.300 176.094 0.345 0.000 1.053 43 V CA 1.677 64.244 62.300 0.445 0.000 1.068 43 V CB -0.762 31.204 31.823 0.238 0.000 0.689 43 V HN 0.237 nan 8.190 nan 0.000 0.462 44 S N -0.393 115.325 115.700 0.031 0.000 2.607 44 S HA 0.092 4.578 4.470 0.027 0.000 0.224 44 S C 1.451 175.959 174.600 -0.153 0.000 0.969 44 S CA 0.613 58.762 58.200 -0.084 0.000 0.927 44 S CB -0.432 62.639 63.200 -0.215 0.000 0.772 44 S HN 0.586 nan 8.310 nan 0.000 0.533 45 F N -0.334 119.586 119.950 -0.050 0.000 2.604 45 F HA 0.002 4.545 4.527 0.027 0.000 0.298 45 F C 1.735 177.411 175.800 -0.206 0.000 1.131 45 F CA 0.314 58.193 58.000 -0.202 0.000 1.457 45 F CB 0.041 38.837 39.000 -0.340 0.000 1.095 45 F HN 0.392 nan 8.300 nan 0.000 0.574 46 W N 0.802 122.210 121.300 0.180 0.000 3.114 46 W HA 0.362 5.039 4.660 0.028 0.000 0.279 46 W C 1.061 177.619 176.519 0.066 0.000 1.277 46 W CA 1.300 58.720 57.345 0.125 0.000 1.630 46 W CB -0.402 29.127 29.460 0.115 0.000 1.087 46 W HN 0.017 nan 8.180 nan 0.000 0.637 47 G N 0.658 109.591 108.800 0.222 0.000 2.730 47 G HA2 -0.042 3.934 3.960 0.027 0.000 0.686 47 G HA3 -0.042 3.934 3.960 0.027 0.000 0.686 47 G C -0.326 174.639 174.900 0.108 0.000 1.343 47 G CA -0.520 44.653 45.100 0.122 0.000 0.826 47 G HN 0.228 nan 8.290 nan 0.000 0.582 48 E N 0.625 120.861 120.200 0.060 0.000 2.413 48 E HA 0.471 4.837 4.350 0.027 0.000 0.263 48 E C 1.249 177.874 176.600 0.042 0.000 1.015 48 E CA 0.342 56.767 56.400 0.042 0.000 0.916 48 E CB 0.032 29.745 29.700 0.023 0.000 0.947 48 E HN 1.834 nan 8.360 nan 0.000 0.440 49 N N -0.498 118.219 118.700 0.029 0.000 2.738 49 N HA -0.169 4.588 4.740 0.027 0.000 0.249 49 N C -0.226 175.294 175.510 0.018 0.000 1.047 49 N CA 0.899 53.959 53.050 0.016 0.000 0.707 49 N CB -2.046 36.449 38.487 0.013 0.000 0.937 49 N HN 0.750 nan 8.380 nan 0.000 0.545 50 C N 1.991 121.304 119.300 0.022 0.000 2.555 50 C HA 0.190 4.666 4.460 0.027 0.000 0.385 50 C C -0.079 174.881 174.990 -0.049 0.000 1.296 50 C CA -1.609 57.415 59.018 0.009 0.000 1.757 50 C CB 0.144 27.904 27.740 0.035 0.000 2.445 50 C HN 0.377 nan 8.230 nan 0.000 0.571 51 P HA -0.188 nan 4.420 nan 0.000 0.219 51 P C 1.599 178.835 177.300 -0.107 0.000 1.146 51 P CA 1.514 64.578 63.100 -0.060 0.000 0.808 51 P CB -0.077 31.600 31.700 -0.038 0.000 0.779 52 M N -1.530 117.975 119.600 -0.158 0.000 2.160 52 M HA -0.057 4.440 4.480 0.027 0.000 0.264 52 M C 1.860 177.980 176.300 -0.300 0.000 1.073 52 M CA 1.602 56.755 55.300 -0.245 0.000 1.142 52 M CB -0.287 32.105 32.600 -0.348 0.000 1.358 52 M HN -0.199 nan 8.290 nan 0.000 0.422 53 M N 0.303 119.688 119.600 -0.360 0.000 2.296 53 M HA -0.122 4.374 4.480 0.027 0.000 0.265 53 M C 1.690 177.870 176.300 -0.200 0.000 1.064 53 M CA 1.505 56.580 55.300 -0.376 0.000 1.109 53 M CB -1.263 31.084 32.600 -0.421 0.000 1.396 53 M HN 0.348 nan 8.290 nan 0.000 0.430 54 E N -0.306 119.810 120.200 -0.139 0.000 2.077 54 E HA -0.250 4.117 4.350 0.027 0.000 0.193 54 E C 2.022 178.572 176.600 -0.082 0.000 0.989 54 E CA 1.120 57.469 56.400 -0.086 0.000 0.800 54 E CB -0.066 29.598 29.700 -0.059 0.000 0.746 54 E HN 0.390 nan 8.360 nan 0.000 0.452 55 Q N 0.701 120.442 119.800 -0.098 0.000 2.084 55 Q HA -0.127 4.230 4.340 0.027 0.000 0.202 55 Q C 2.038 177.986 176.000 -0.087 0.000 0.978 55 Q CA 1.218 56.971 55.803 -0.085 0.000 0.844 55 Q CB -0.121 28.563 28.738 -0.089 0.000 0.898 55 Q HN 0.093 nan 8.270 nan 0.000 0.426 56 V N 0.262 120.103 119.914 -0.122 0.000 2.261 56 V HA -0.257 3.879 4.120 0.027 0.000 0.246 56 V C 2.222 178.269 176.094 -0.079 0.000 1.047 56 V CA 1.928 64.161 62.300 -0.111 0.000 1.015 56 V CB -0.515 31.205 31.823 -0.173 0.000 0.642 56 V HN 0.400 nan 8.190 nan 0.000 0.446 57 I N 0.395 120.917 120.570 -0.080 0.000 2.264 57 I HA -0.258 3.929 4.170 0.027 0.000 0.248 57 I C 2.586 178.687 176.117 -0.026 0.000 1.111 57 I CA 1.484 62.758 61.300 -0.043 0.000 1.382 57 I CB -0.523 37.456 38.000 -0.036 0.000 1.060 57 I HN 0.293 nan 8.210 nan 0.000 0.418 58 A N 0.764 123.564 122.820 -0.033 0.000 1.930 58 A HA -0.184 4.152 4.320 0.027 0.000 0.217 58 A C 2.057 179.630 177.584 -0.018 0.000 1.175 58 A CA 1.729 53.753 52.037 -0.021 0.000 0.627 58 A CB -0.535 18.450 19.000 -0.026 0.000 0.815 58 A HN 0.402 nan 8.150 nan 0.000 0.443 59 N N 0.198 118.881 118.700 -0.028 0.000 2.216 59 N HA -0.038 4.718 4.740 0.027 0.000 0.183 59 N C 1.657 177.155 175.510 -0.019 0.000 1.017 59 N CA 1.350 54.384 53.050 -0.027 0.000 0.861 59 N CB -0.411 38.056 38.487 -0.035 0.000 0.986 59 N HN 0.562 nan 8.380 nan 0.000 0.428 60 I N 1.163 121.722 120.570 -0.019 0.000 2.179 60 I HA -0.229 3.958 4.170 0.027 0.000 0.242 60 I C 2.346 178.466 176.117 0.004 0.000 1.088 60 I CA 1.026 62.317 61.300 -0.013 0.000 1.357 60 I CB -0.409 37.579 38.000 -0.020 0.000 1.051 60 I HN 0.044 nan 8.210 nan 0.000 0.409 61 A N 0.949 123.776 122.820 0.012 0.000 1.908 61 A HA -0.194 4.142 4.320 0.027 0.000 0.218 61 A C 2.562 180.169 177.584 0.038 0.000 1.181 61 A CA 2.017 54.071 52.037 0.028 0.000 0.627 61 A CB -0.861 18.154 19.000 0.025 0.000 0.818 61 A HN 0.449 nan 8.150 nan 0.000 0.445 62 A N -0.478 122.359 122.820 0.028 0.000 1.933 62 A HA -0.033 4.304 4.320 0.027 0.000 0.218 62 A C 2.172 179.801 177.584 0.075 0.000 1.175 62 A CA 1.502 53.563 52.037 0.041 0.000 0.628 62 A CB -0.545 18.461 19.000 0.011 0.000 0.814 62 A HN 0.480 nan 8.150 nan 0.000 0.444 63 L N -1.241 120.014 121.223 0.054 0.000 2.093 63 L HA -0.124 4.232 4.340 0.027 0.000 0.208 63 L C 2.798 179.753 176.870 0.142 0.000 1.085 63 L CA 1.600 56.496 54.840 0.092 0.000 0.755 63 L CB -0.376 41.702 42.059 0.031 0.000 0.904 63 L HN 0.483 nan 8.230 nan 0.000 0.435 64 R N 0.109 120.657 120.500 0.080 0.000 2.090 64 R HA -0.148 4.208 4.340 0.027 0.000 0.228 64 R C 1.764 178.109 176.300 0.075 0.000 1.110 64 R CA 1.549 57.685 56.100 0.060 0.000 0.973 64 R CB -0.078 30.241 30.300 0.031 0.000 0.869 64 R HN 0.256 nan 8.270 nan 0.000 0.440 65 D N -0.015 120.439 120.400 0.089 0.000 2.092 65 D HA -0.230 4.427 4.640 0.027 0.000 0.193 65 D C 1.594 177.971 176.300 0.129 0.000 0.994 65 D CA 1.475 55.529 54.000 0.089 0.000 0.828 65 D CB -0.612 40.241 40.800 0.088 0.000 0.963 65 D HN 0.302 nan 8.370 nan 0.000 0.450 66 Y N 1.207 121.561 120.300 0.089 0.000 2.128 66 Y HA -0.290 4.274 4.550 0.024 0.000 0.284 66 Y C 2.349 178.386 175.900 0.229 0.000 1.154 66 Y CA 1.273 59.479 58.100 0.177 0.000 1.149 66 Y CB -0.633 37.886 38.460 0.098 0.000 0.976 66 Y HN 0.018 nan 8.280 nan 0.000 0.505 67 C N 1.164 120.443 119.300 -0.035 0.000 2.413 67 C HA -0.190 4.286 4.460 0.027 0.000 0.277 67 C C 2.643 177.573 174.990 -0.099 0.000 1.228 67 C CA 1.725 60.681 59.018 -0.104 0.000 1.731 67 C CB -1.053 26.712 27.740 0.041 0.000 2.042 67 C HN 0.560 nan 8.230 nan 0.000 0.468 68 K N 0.233 120.605 120.400 -0.048 0.000 2.147 68 K HA -0.230 4.106 4.320 0.027 0.000 0.205 68 K C 2.187 178.729 176.600 -0.097 0.000 1.049 68 K CA 1.320 57.574 56.287 -0.055 0.000 0.936 68 K CB -0.305 32.181 32.500 -0.024 0.000 0.722 68 K HN 0.601 nan 8.250 nan 0.000 0.446 69 Q N 0.119 119.843 119.800 -0.128 0.000 2.172 69 Q HA -0.120 4.236 4.340 0.027 0.000 0.200 69 Q C 0.860 176.601 176.000 -0.431 0.000 0.964 69 Q CA 1.054 56.709 55.803 -0.247 0.000 0.855 69 Q CB 0.324 28.923 28.738 -0.232 0.000 0.918 69 Q HN 0.478 nan 8.270 nan 0.000 0.444 70 H N -0.127 118.786 119.070 -0.262 0.000 2.487 70 H HA 0.184 4.758 4.556 0.029 0.000 0.290 70 H C -0.105 175.112 175.328 -0.185 0.000 1.081 70 H CA -0.148 55.743 56.048 -0.262 0.000 1.116 70 H CB 0.427 29.908 29.762 -0.467 0.000 1.560 70 H HN 0.333 nan 8.280 nan 0.000 0.548 71 N N 0.869 119.519 118.700 -0.083 0.000 2.741 71 N HA -0.176 4.581 4.740 0.027 0.000 0.250 71 N C -0.444 175.042 175.510 -0.041 0.000 1.115 71 N CA 0.412 53.428 53.050 -0.058 0.000 0.724 71 N CB -1.261 37.198 38.487 -0.046 0.000 1.090 71 N HN 0.403 nan 8.380 nan 0.000 0.558 72 I N 2.127 122.670 120.570 -0.044 0.000 2.304 72 I HA 0.214 4.401 4.170 0.027 0.000 0.291 72 I C -1.767 174.347 176.117 -0.006 0.000 1.018 72 I CA -1.614 59.683 61.300 -0.006 0.000 1.260 72 I CB 1.159 39.173 38.000 0.022 0.000 1.390 72 I HN -0.154 nan 8.210 nan 0.000 0.475 73 P HA 0.024 nan 4.420 nan 0.000 0.266 73 P C -0.648 176.589 177.300 -0.105 0.000 1.195 73 P CA 0.035 63.080 63.100 -0.091 0.000 0.768 73 P CB 0.879 32.534 31.700 -0.074 0.000 0.838 74 V N 4.762 124.543 119.914 -0.222 0.000 2.417 74 V HA 0.315 4.452 4.120 0.027 0.000 0.291 74 V C -0.425 175.497 176.094 -0.286 0.000 1.024 74 V CA -0.419 61.790 62.300 -0.152 0.000 0.861 74 V CB 0.728 32.500 31.823 -0.085 0.000 0.985 74 V HN 0.389 nan 8.190 nan 0.000 0.436 75 Y N 3.551 123.808 120.300 -0.073 0.000 2.393 75 Y HA 0.668 5.234 4.550 0.026 0.000 0.341 75 Y C -0.561 175.264 175.900 -0.124 0.000 0.988 75 Y CA -0.753 57.332 58.100 -0.025 0.000 1.078 75 Y CB 1.769 40.209 38.460 -0.034 0.000 1.203 75 Y HN 0.524 nan 8.280 nan 0.000 0.453 76 Y N 0.578 120.941 120.300 0.104 0.000 2.377 76 Y HA 0.485 5.052 4.550 0.028 0.000 0.339 76 Y C 0.181 176.084 175.900 0.005 0.000 1.011 76 Y CA -1.272 56.850 58.100 0.037 0.000 1.093 76 Y CB 2.002 40.465 38.460 0.005 0.000 1.201 76 Y HN 0.543 nan 8.280 nan 0.000 0.455 77 T N 0.029 114.624 114.554 0.068 0.000 2.795 77 T HA 0.871 5.237 4.350 0.027 0.000 0.282 77 T C -0.453 174.217 174.700 -0.051 0.000 0.980 77 T CA -0.825 61.250 62.100 -0.043 0.000 1.012 77 T CB 1.362 70.116 68.868 -0.190 0.000 0.936 77 T HN 0.792 nan 8.240 nan 0.000 0.457 78 A N 3.342 126.130 122.820 -0.054 0.000 2.353 78 A HA 0.555 4.891 4.320 0.027 0.000 0.299 78 A C -0.185 177.333 177.584 -0.111 0.000 1.089 78 A CA -1.010 50.999 52.037 -0.045 0.000 0.736 78 A CB 1.052 20.035 19.000 -0.028 0.000 1.195 78 A HN 0.844 nan 8.150 nan 0.000 0.447 79 Q N 3.484 123.248 119.800 -0.059 0.000 2.313 79 Q HA 0.280 4.637 4.340 0.027 0.000 0.266 79 Q C -2.180 173.711 176.000 -0.182 0.000 0.989 79 Q CA -1.571 54.156 55.803 -0.127 0.000 0.890 79 Q CB 0.805 29.571 28.738 0.047 0.000 1.200 79 Q HN 0.519 nan 8.270 nan 0.000 0.396 80 P HA -0.021 nan 4.420 nan 0.000 0.272 80 P C -0.477 176.707 177.300 -0.194 0.000 1.223 80 P CA -0.067 62.846 63.100 -0.311 0.000 0.784 80 P CB 0.956 32.337 31.700 -0.532 0.000 0.923 81 K N 0.864 121.187 120.400 -0.130 0.000 2.057 81 K HA -0.110 4.226 4.320 0.027 0.000 0.206 81 K C 0.420 176.986 176.600 -0.057 0.000 1.050 81 K CA 1.317 57.547 56.287 -0.096 0.000 0.935 81 K CB -0.296 32.161 32.500 -0.073 0.000 0.715 81 K HN 0.557 nan 8.250 nan 0.000 0.439 82 E N 2.353 122.535 120.200 -0.030 0.000 2.105 82 E HA 0.118 4.485 4.350 0.027 0.000 0.285 82 E C -0.940 175.725 176.600 0.107 0.000 1.055 82 E CA -0.138 56.284 56.400 0.037 0.000 0.843 82 E CB 0.886 30.621 29.700 0.058 0.000 1.067 82 E HN 0.052 nan 8.360 nan 0.000 0.398 83 Q N 2.543 122.420 119.800 0.128 0.000 2.589 83 Q HA 0.226 4.582 4.340 0.027 0.000 0.245 83 Q C -0.893 175.209 176.000 0.170 0.000 0.931 83 Q CA -0.593 55.351 55.803 0.235 0.000 0.730 83 Q CB 1.693 30.557 28.738 0.211 0.000 1.315 83 Q HN 0.799 nan 8.270 nan 0.000 0.469 84 S N 0.662 116.456 115.700 0.156 0.000 2.587 84 S HA 0.029 4.515 4.470 0.027 0.000 0.260 84 S C 0.647 175.295 174.600 0.080 0.000 1.353 84 S CA -0.102 58.151 58.200 0.089 0.000 0.995 84 S CB 0.799 64.033 63.200 0.056 0.000 0.912 84 S HN 0.475 nan 8.310 nan 0.000 0.568 85 D N 0.430 120.863 120.400 0.055 0.000 2.178 85 D HA -0.112 4.544 4.640 0.027 0.000 0.202 85 D C 1.746 178.067 176.300 0.035 0.000 0.974 85 D CA 1.355 55.384 54.000 0.049 0.000 0.841 85 D CB -0.220 40.602 40.800 0.037 0.000 0.953 85 D HN 0.852 nan 8.370 nan 0.000 0.478 86 E N 0.744 120.954 120.200 0.016 0.000 2.047 86 E HA -0.176 4.191 4.350 0.027 0.000 0.191 86 E C 1.277 177.858 176.600 -0.031 0.000 0.987 86 E CA 1.072 57.466 56.400 -0.010 0.000 0.799 86 E CB 0.259 29.944 29.700 -0.025 0.000 0.752 86 E HN 0.053 nan 8.360 nan 0.000 0.449 87 D N -0.115 120.259 120.400 -0.043 0.000 2.097 87 D HA -0.131 4.525 4.640 0.027 0.000 0.197 87 D C 2.065 178.388 176.300 0.038 0.000 0.984 87 D CA 0.858 54.788 54.000 -0.117 0.000 0.826 87 D CB -0.252 40.414 40.800 -0.224 0.000 0.973 87 D HN 0.097 nan 8.370 nan 0.000 0.460 88 R N 0.321 120.901 120.500 0.135 0.000 2.090 88 R HA 0.025 4.382 4.340 0.027 0.000 0.228 88 R C 1.295 177.663 176.300 0.114 0.000 1.110 88 R CA 1.188 57.395 56.100 0.178 0.000 0.973 88 R CB 0.013 30.415 30.300 0.171 0.000 0.869 88 R HN 0.089 nan 8.270 nan 0.000 0.440 89 A N -0.130 122.732 122.820 0.071 0.000 5.308 89 A HA -0.337 4.000 4.320 0.027 0.000 0.321 89 A C 1.141 178.758 177.584 0.054 0.000 1.849 89 A CA 1.657 53.722 52.037 0.046 0.000 0.713 89 A CB -1.718 17.298 19.000 0.026 0.000 1.360 89 A HN 0.295 nan 8.150 nan 0.000 0.384 90 L N 0.082 121.331 121.223 0.042 0.000 2.395 90 L HA 0.025 4.382 4.340 0.027 0.000 0.218 90 L C 2.404 179.314 176.870 0.066 0.000 1.130 90 L CA 0.936 55.798 54.840 0.037 0.000 0.826 90 L CB -0.479 41.589 42.059 0.015 0.000 0.941 90 L HN 0.599 nan 8.230 nan 0.000 0.451 91 L N -0.141 121.151 121.223 0.114 0.000 2.187 91 L HA -0.210 4.147 4.340 0.027 0.000 0.213 91 L C 2.317 179.334 176.870 0.244 0.000 1.100 91 L CA 0.841 55.826 54.840 0.241 0.000 0.765 91 L CB -0.591 41.622 42.059 0.257 0.000 0.904 91 L HN 0.383 nan 8.230 nan 0.000 0.437 92 N N 0.195 118.988 118.700 0.156 0.000 2.120 92 N HA -0.174 4.582 4.740 0.027 0.000 0.188 92 N C 1.424 176.984 175.510 0.083 0.000 1.024 92 N CA 1.545 54.672 53.050 0.127 0.000 0.852 92 N CB -0.254 38.288 38.487 0.091 0.000 1.003 92 N HN 0.332 nan 8.380 nan 0.000 0.424 93 D N 0.326 120.753 120.400 0.046 0.000 2.097 93 D HA -0.122 4.535 4.640 0.027 0.000 0.195 93 D C 1.887 178.152 176.300 -0.059 0.000 0.989 93 D CA 0.860 54.859 54.000 -0.001 0.000 0.827 93 D CB -0.175 40.620 40.800 -0.008 0.000 0.966 93 D HN 0.129 nan 8.370 nan 0.000 0.456 94 M N -1.604 117.938 119.600 -0.095 0.000 2.156 94 M HA 0.006 4.503 4.480 0.027 0.000 0.264 94 M C 0.714 176.677 176.300 -0.562 0.000 1.067 94 M CA 1.451 56.528 55.300 -0.372 0.000 1.131 94 M CB -0.065 32.294 32.600 -0.401 0.000 1.368 94 M HN 0.132 nan 8.290 nan 0.000 0.416 95 W N -0.715 120.646 121.300 0.103 0.000 2.725 95 W HA 0.544 5.221 4.660 0.027 0.000 0.336 95 W C 1.217 177.798 176.519 0.103 0.000 1.012 95 W CA 0.224 57.641 57.345 0.120 0.000 1.566 95 W CB -0.315 29.255 29.460 0.182 0.000 1.068 95 W HN 0.494 nan 8.180 nan 0.000 0.546 96 G N 2.211 111.149 108.800 0.229 0.000 2.569 96 G HA2 -0.320 3.656 3.960 0.027 0.000 0.259 96 G HA3 -0.320 3.656 3.960 0.027 0.000 0.259 96 G C -1.203 173.812 174.900 0.193 0.000 1.263 96 G CA 0.093 45.297 45.100 0.174 0.000 0.928 96 G HN -0.028 nan 8.290 nan 0.000 0.572 97 P HA 0.114 nan 4.420 nan 0.000 0.222 97 P C 1.668 179.021 177.300 0.088 0.000 1.147 97 P CA 2.608 65.770 63.100 0.103 0.000 0.790 97 P CB -0.417 31.323 31.700 0.065 0.000 0.780 98 G N 1.160 110.051 108.800 0.152 0.000 2.566 98 G HA2 -0.308 3.668 3.960 0.027 0.000 0.280 98 G HA3 -0.308 3.668 3.960 0.027 0.000 0.280 98 G C 0.626 175.323 174.900 -0.339 0.000 1.225 98 G CA 0.447 45.610 45.100 0.106 0.000 0.966 98 G HN 0.336 nan 8.290 nan 0.000 0.560 99 L N 0.144 120.968 121.223 -0.664 0.000 2.376 99 L HA 0.177 4.534 4.340 0.027 0.000 0.219 99 L C 2.832 179.384 176.870 -0.530 0.000 1.133 99 L CA 2.809 56.950 54.840 -1.166 0.000 0.816 99 L CB -2.501 38.961 42.059 -0.994 0.000 0.933 99 L HN 1.218 nan 8.230 nan 0.000 0.449 100 T N -3.301 111.092 114.554 -0.267 0.000 2.946 100 T HA -0.143 4.224 4.350 0.027 0.000 0.271 100 T C 1.754 176.388 174.700 -0.110 0.000 1.104 100 T CA 0.792 62.809 62.100 -0.138 0.000 1.114 100 T CB -0.429 68.410 68.868 -0.048 0.000 0.867 100 T HN 0.366 nan 8.240 nan 0.000 0.513 101 R N 1.004 121.430 120.500 -0.124 0.000 2.334 101 R HA 0.282 4.638 4.340 0.027 0.000 0.220 101 R C 0.068 176.327 176.300 -0.069 0.000 0.917 101 R CA 0.071 56.134 56.100 -0.063 0.000 1.073 101 R CB 0.243 30.535 30.300 -0.013 0.000 1.056 101 R HN 0.331 nan 8.270 nan 0.000 0.506 102 S N 1.351 116.974 115.700 -0.130 0.000 2.112 102 S HA 0.202 4.688 4.470 0.027 0.000 0.151 102 S C -1.889 172.653 174.600 -0.098 0.000 1.723 102 S CA -0.959 57.183 58.200 -0.096 0.000 1.263 102 S CB 1.704 64.853 63.200 -0.084 0.000 1.194 102 S HN 0.034 nan 8.310 nan 0.000 0.419 103 P HA -0.198 nan 4.420 nan 0.000 0.217 103 P C 1.272 178.541 177.300 -0.051 0.000 1.148 103 P CA 1.336 64.401 63.100 -0.058 0.000 0.828 103 P CB 0.203 31.880 31.700 -0.039 0.000 0.783 104 E N 0.031 120.205 120.200 -0.043 0.000 2.478 104 E HA -0.099 4.268 4.350 0.027 0.000 0.194 104 E C 1.048 177.626 176.600 -0.037 0.000 1.045 104 E CA 0.596 56.974 56.400 -0.035 0.000 0.868 104 E CB -0.425 29.258 29.700 -0.028 0.000 0.885 104 E HN 0.375 nan 8.360 nan 0.000 0.505 105 Q N 0.184 119.958 119.800 -0.044 0.000 2.165 105 Q HA 0.197 4.554 4.340 0.027 0.000 0.245 105 Q C 0.790 176.762 176.000 -0.048 0.000 0.841 105 Q CA -0.208 55.574 55.803 -0.035 0.000 1.078 105 Q CB 0.909 29.647 28.738 -0.001 0.000 1.169 105 Q HN 0.156 nan 8.270 nan 0.000 0.475 106 Q N 0.339 120.105 119.800 -0.056 0.000 2.339 106 Q HA 0.114 4.471 4.340 0.027 0.000 0.205 106 Q C 0.162 176.144 176.000 -0.031 0.000 0.925 106 Q CA 0.624 56.391 55.803 -0.061 0.000 0.898 106 Q CB 0.560 29.256 28.738 -0.071 0.000 1.013 106 Q HN 0.255 nan 8.270 nan 0.000 0.504 107 K N 0.916 121.298 120.400 -0.030 0.000 2.202 107 K HA 0.244 4.581 4.320 0.027 0.000 0.264 107 K C -0.102 176.494 176.600 -0.007 0.000 1.010 107 K CA -0.346 55.922 56.287 -0.032 0.000 0.940 107 K CB 1.372 33.848 32.500 -0.040 0.000 0.983 107 K HN -0.170 nan 8.250 nan 0.000 0.475 108 V N 2.936 122.837 119.914 -0.023 0.000 2.788 108 V HA -0.088 4.048 4.120 0.027 0.000 0.307 108 V C 0.558 176.663 176.094 0.018 0.000 1.069 108 V CA -0.334 61.974 62.300 0.013 0.000 1.173 108 V CB 0.489 32.281 31.823 -0.050 0.000 0.925 108 V HN 0.606 nan 8.190 nan 0.000 0.492 109 V N 2.151 122.098 119.914 0.054 0.000 2.752 109 V HA -0.005 4.132 4.120 0.027 0.000 0.306 109 V C 1.222 177.332 176.094 0.026 0.000 1.099 109 V CA -0.042 62.283 62.300 0.041 0.000 1.240 109 V CB -0.132 31.724 31.823 0.054 0.000 0.887 109 V HN 0.861 nan 8.190 nan 0.000 0.499 110 D N 3.298 123.705 120.400 0.011 0.000 2.157 110 D HA -0.236 4.420 4.640 0.027 0.000 0.191 110 D C 1.971 178.278 176.300 0.011 0.000 1.004 110 D CA 2.470 56.471 54.000 0.003 0.000 0.854 110 D CB -0.174 40.626 40.800 -0.001 0.000 0.936 110 D HN 0.818 nan 8.370 nan 0.000 0.446 111 R N 0.031 120.542 120.500 0.019 0.000 2.280 111 R HA 0.091 4.448 4.340 0.027 0.000 0.207 111 R C 1.250 177.577 176.300 0.046 0.000 1.043 111 R CA 0.593 56.707 56.100 0.024 0.000 1.006 111 R CB -0.096 30.215 30.300 0.017 0.000 0.885 111 R HN 0.218 nan 8.270 nan 0.000 0.467 112 L N 0.357 121.622 121.223 0.069 0.000 2.910 112 L HA 0.280 4.636 4.340 0.027 0.000 0.252 112 L C -0.195 176.754 176.870 0.132 0.000 1.195 112 L CA -0.383 54.540 54.840 0.139 0.000 1.003 112 L CB 0.617 42.793 42.059 0.196 0.000 1.328 112 L HN -0.060 nan 8.230 nan 0.000 0.540 113 T N 2.750 117.319 114.554 0.026 0.000 2.709 113 T HA 0.012 4.378 4.350 0.027 0.000 0.269 113 T C -2.123 172.516 174.700 -0.102 0.000 1.008 113 T CA -0.451 61.611 62.100 -0.063 0.000 1.194 113 T CB -0.117 68.725 68.868 -0.043 0.000 0.986 113 T HN 0.016 nan 8.240 nan 0.000 0.508 114 P HA 0.250 nan 4.420 nan 0.000 0.272 114 P C -0.428 176.786 177.300 -0.143 0.000 1.223 114 P CA -0.525 62.373 63.100 -0.336 0.000 0.784 114 P CB 0.555 31.831 31.700 -0.708 0.000 0.923 115 D N -0.298 120.063 120.400 -0.065 0.000 2.525 115 D HA 0.439 5.096 4.640 0.027 0.000 0.249 115 D C 0.673 176.945 176.300 -0.047 0.000 1.072 115 D CA -1.021 52.950 54.000 -0.049 0.000 1.067 115 D CB 0.155 40.940 40.800 -0.025 0.000 1.282 115 D HN 0.177 nan 8.370 nan 0.000 0.587 116 A N -0.401 122.395 122.820 -0.040 0.000 2.178 116 A HA -0.114 4.222 4.320 0.027 0.000 0.218 116 A C 1.126 178.689 177.584 -0.034 0.000 1.157 116 A CA 1.141 53.155 52.037 -0.037 0.000 0.689 116 A CB -0.588 18.394 19.000 -0.031 0.000 0.787 116 A HN 0.541 nan 8.150 nan 0.000 0.465 117 D N 0.114 120.495 120.400 -0.032 0.000 2.350 117 D HA 0.043 4.700 4.640 0.027 0.000 0.213 117 D C -0.303 175.967 176.300 -0.050 0.000 1.031 117 D CA 0.191 54.168 54.000 -0.038 0.000 0.861 117 D CB 0.149 40.929 40.800 -0.034 0.000 0.926 117 D HN 0.399 nan 8.370 nan 0.000 0.520 118 D N 0.269 120.651 120.400 -0.029 0.000 2.437 118 D HA 0.265 4.922 4.640 0.027 0.000 0.259 118 D C 0.140 176.411 176.300 -0.049 0.000 1.118 118 D CA 0.020 54.010 54.000 -0.017 0.000 1.017 118 D CB 1.256 42.148 40.800 0.153 0.000 1.120 118 D HN -0.238 nan 8.370 nan 0.000 0.541 119 T N 0.128 114.639 114.554 -0.071 0.000 2.792 119 T HA 0.406 4.772 4.350 0.027 0.000 0.280 119 T C -0.199 174.579 174.700 0.130 0.000 0.990 119 T CA -0.650 61.435 62.100 -0.025 0.000 0.960 119 T CB 1.346 70.144 68.868 -0.117 0.000 0.939 119 T HN -0.007 nan 8.240 nan 0.000 0.439 120 V N 5.162 125.130 119.914 0.090 0.000 2.350 120 V HA 0.424 4.560 4.120 0.027 0.000 0.276 120 V C -0.210 175.934 176.094 0.083 0.000 1.028 120 V CA -0.765 61.592 62.300 0.095 0.000 0.860 120 V CB 0.867 32.680 31.823 -0.016 0.000 0.990 120 V HN 0.724 nan 8.190 nan 0.000 0.453 121 L N 5.165 126.446 121.223 0.097 0.000 2.295 121 L HA 0.507 4.864 4.340 0.027 0.000 0.285 121 L C -0.075 176.789 176.870 -0.009 0.000 1.035 121 L CA -0.888 53.988 54.840 0.059 0.000 0.806 121 L CB 1.771 43.869 42.059 0.066 0.000 1.214 121 L HN 0.331 nan 8.230 nan 0.000 0.426 122 V N 2.751 122.646 119.914 -0.032 0.000 2.509 122 V HA -0.049 4.087 4.120 0.027 0.000 0.297 122 V C 0.431 176.405 176.094 -0.199 0.000 1.014 122 V CA 0.107 62.306 62.300 -0.169 0.000 1.127 122 V CB 0.364 32.087 31.823 -0.166 0.000 0.925 122 V HN 0.560 nan 8.190 nan 0.000 0.480 123 K N 4.815 125.050 120.400 -0.275 0.000 2.268 123 K HA 0.274 4.611 4.320 0.027 0.000 0.276 123 K C -0.088 176.384 176.600 -0.213 0.000 1.080 123 K CA -0.053 56.131 56.287 -0.172 0.000 0.910 123 K CB 0.365 32.767 32.500 -0.163 0.000 1.163 123 K HN 0.610 nan 8.250 nan 0.000 0.465 124 W N 3.389 124.712 121.300 0.038 0.000 2.704 124 W HA 0.192 4.868 4.660 0.027 0.000 0.266 124 W C 0.603 177.135 176.519 0.023 0.000 1.266 124 W CA -0.250 57.119 57.345 0.040 0.000 1.377 124 W CB 0.562 30.052 29.460 0.050 0.000 1.082 124 W HN 0.281 nan 8.180 nan 0.000 0.608 125 R N -1.793 118.837 120.500 0.217 0.000 2.947 125 R HA 0.199 4.556 4.340 0.027 0.000 0.253 125 R C 0.672 177.034 176.300 0.103 0.000 1.208 125 R CA -0.901 55.238 56.100 0.065 0.000 1.012 125 R CB -0.543 29.761 30.300 0.007 0.000 1.267 125 R HN -0.175 nan 8.270 nan 0.000 0.473 126 Y N 0.476 120.794 120.300 0.030 0.000 2.145 126 Y HA -0.040 4.526 4.550 0.027 0.000 0.286 126 Y C 1.554 177.505 175.900 0.084 0.000 1.145 126 Y CA 0.934 59.054 58.100 0.033 0.000 1.148 126 Y CB -0.580 37.876 38.460 -0.007 0.000 0.981 126 Y HN 0.297 nan 8.280 nan 0.000 0.507 127 S N 0.199 116.026 115.700 0.211 0.000 2.528 127 S HA 0.414 4.900 4.470 0.027 0.000 0.277 127 S C 1.277 176.018 174.600 0.235 0.000 1.297 127 S CA -0.056 58.287 58.200 0.238 0.000 1.052 127 S CB 0.974 64.318 63.200 0.240 0.000 0.917 127 S HN 0.366 nan 8.310 nan 0.000 0.492 128 A N 4.858 127.771 122.820 0.155 0.000 2.070 128 A HA 0.061 4.398 4.320 0.027 0.000 0.220 128 A C 1.387 178.910 177.584 -0.102 0.000 1.159 128 A CA 1.125 53.138 52.037 -0.040 0.000 0.656 128 A CB -0.627 18.253 19.000 -0.201 0.000 0.800 128 A HN 0.875 nan 8.150 nan 0.000 0.453 129 F N -0.733 119.312 119.950 0.158 0.000 2.512 129 F HA 0.040 4.583 4.527 0.026 0.000 0.296 129 F C 1.349 177.249 175.800 0.165 0.000 1.110 129 F CA 0.348 58.430 58.000 0.137 0.000 1.446 129 F CB -0.121 38.958 39.000 0.132 0.000 1.092 129 F HN 0.225 nan 8.300 nan 0.000 0.554 130 H N 1.161 120.376 119.070 0.242 0.000 2.722 130 H HA 0.206 4.778 4.556 0.027 0.000 0.328 130 H C 0.513 175.943 175.328 0.169 0.000 1.067 130 H CA -0.289 55.867 56.048 0.180 0.000 1.447 130 H CB 0.468 30.325 29.762 0.158 0.000 1.469 130 H HN 0.065 nan 8.280 nan 0.000 0.544 131 R N 0.714 121.306 120.500 0.154 0.000 3.641 131 R HA -0.183 4.174 4.340 0.027 0.000 0.286 131 R C -0.484 175.937 176.300 0.201 0.000 1.153 131 R CA 0.836 57.020 56.100 0.141 0.000 0.775 131 R CB -1.445 28.936 30.300 0.136 0.000 1.215 131 R HN 0.597 nan 8.270 nan 0.000 0.474 132 S N -1.051 114.744 115.700 0.158 0.000 2.569 132 S HA 0.680 5.166 4.470 0.027 0.000 0.280 132 S C -2.235 172.425 174.600 0.101 0.000 1.111 132 S CA -1.280 57.001 58.200 0.136 0.000 0.887 132 S CB 2.387 65.652 63.200 0.107 0.000 1.095 132 S HN -0.043 nan 8.310 nan 0.000 0.476 133 P HA 0.199 nan 4.420 nan 0.000 0.256 133 P C 1.148 178.484 177.300 0.061 0.000 1.384 133 P CA -0.261 62.886 63.100 0.077 0.000 0.879 133 P CB 0.034 31.783 31.700 0.081 0.000 1.403 134 L N 1.417 122.649 121.223 0.015 0.000 1.970 134 L HA -0.157 4.199 4.340 0.027 0.000 0.212 134 L C 2.460 179.348 176.870 0.030 0.000 1.071 134 L CA 2.103 56.873 54.840 -0.117 0.000 0.751 134 L CB -1.145 40.661 42.059 -0.421 0.000 0.889 134 L HN -0.007 nan 8.230 nan 0.000 0.432 135 E N -1.247 119.110 120.200 0.262 0.000 2.085 135 E HA -0.342 4.024 4.350 0.027 0.000 0.194 135 E C 2.176 178.848 176.600 0.120 0.000 0.994 135 E CA 1.560 58.128 56.400 0.279 0.000 0.801 135 E CB -0.121 29.710 29.700 0.218 0.000 0.743 135 E HN 0.605 nan 8.360 nan 0.000 0.453 136 Q N 0.316 120.171 119.800 0.091 0.000 2.050 136 Q HA -0.147 4.209 4.340 0.027 0.000 0.202 136 Q C 2.131 178.171 176.000 0.066 0.000 0.980 136 Q CA 1.996 57.837 55.803 0.063 0.000 0.840 136 Q CB -0.212 28.559 28.738 0.056 0.000 0.898 136 Q HN 0.338 nan 8.270 nan 0.000 0.424 137 M N -0.524 119.122 119.600 0.077 0.000 2.106 137 M HA -0.225 4.272 4.480 0.027 0.000 0.259 137 M C 1.970 178.337 176.300 0.112 0.000 1.068 137 M CA 1.534 56.901 55.300 0.111 0.000 1.100 137 M CB -0.308 32.394 32.600 0.169 0.000 1.351 137 M HN 0.282 nan 8.290 nan 0.000 0.404 138 L N -0.103 121.159 121.223 0.064 0.000 2.056 138 L HA -0.210 4.147 4.340 0.027 0.000 0.207 138 L C 3.083 179.990 176.870 0.061 0.000 1.078 138 L CA 1.622 56.500 54.840 0.065 0.000 0.749 138 L CB -1.088 40.998 42.059 0.044 0.000 0.901 138 L HN 0.314 nan 8.230 nan 0.000 0.433 139 K N 0.469 120.899 120.400 0.051 0.000 2.097 139 K HA -0.174 4.163 4.320 0.027 0.000 0.205 139 K C 1.818 178.436 176.600 0.029 0.000 1.050 139 K CA 1.619 57.925 56.287 0.030 0.000 0.938 139 K CB -0.792 31.720 32.500 0.021 0.000 0.718 139 K HN 0.469 nan 8.250 nan 0.000 0.442 140 E N 0.847 121.070 120.200 0.039 0.000 2.268 140 E HA -0.079 4.288 4.350 0.027 0.000 0.195 140 E C 1.834 178.456 176.600 0.036 0.000 0.995 140 E CA 1.311 57.732 56.400 0.035 0.000 0.836 140 E CB 0.092 29.817 29.700 0.041 0.000 0.763 140 E HN 0.725 nan 8.360 nan 0.000 0.491 141 S N -0.955 114.775 115.700 0.050 0.000 2.577 141 S HA 0.258 4.745 4.470 0.027 0.000 0.219 141 S C 1.454 176.073 174.600 0.032 0.000 0.962 141 S CA 0.062 58.291 58.200 0.048 0.000 0.921 141 S CB 0.634 63.882 63.200 0.079 0.000 0.789 141 S HN 0.298 nan 8.310 nan 0.000 0.497 142 G N 2.181 110.995 108.800 0.023 0.000 2.203 142 G HA2 -0.260 3.717 3.960 0.027 0.000 0.263 142 G HA3 -0.260 3.717 3.960 0.027 0.000 0.263 142 G C -0.094 174.809 174.900 0.005 0.000 1.012 142 G CA -0.147 44.957 45.100 0.007 0.000 0.749 142 G HN 0.474 nan 8.290 nan 0.000 0.512 143 R N 0.529 121.044 120.500 0.025 0.000 2.198 143 R HA 0.338 4.694 4.340 0.027 0.000 0.339 143 R C 0.713 177.029 176.300 0.027 0.000 1.020 143 R CA -0.437 55.681 56.100 0.029 0.000 0.864 143 R CB 0.666 31.008 30.300 0.070 0.000 1.105 143 R HN 0.522 nan 8.270 nan 0.000 0.463 144 N N 0.919 119.622 118.700 0.004 0.000 2.234 144 N HA 0.002 4.759 4.740 0.027 0.000 0.227 144 N C -0.453 175.070 175.510 0.021 0.000 1.151 144 N CA -0.196 52.851 53.050 -0.006 0.000 0.865 144 N CB 0.783 39.237 38.487 -0.056 0.000 1.066 144 N HN 0.415 nan 8.380 nan 0.000 0.515 145 Q N 0.401 120.243 119.800 0.071 0.000 2.365 145 Q HA 0.528 4.885 4.340 0.027 0.000 0.269 145 Q C -1.708 174.420 176.000 0.214 0.000 1.061 145 Q CA -0.922 54.990 55.803 0.182 0.000 0.816 145 Q CB 2.795 31.616 28.738 0.137 0.000 1.325 145 Q HN 0.161 nan 8.270 nan 0.000 0.446 146 L N 3.282 124.695 121.223 0.317 0.000 2.404 146 L HA 0.489 4.846 4.340 0.027 0.000 0.272 146 L C -1.420 175.638 176.870 0.313 0.000 0.980 146 L CA -0.223 54.777 54.840 0.265 0.000 0.836 146 L CB 1.488 43.687 42.059 0.233 0.000 1.238 146 L HN 0.597 nan 8.230 nan 0.000 0.408 147 I N 6.036 126.754 120.570 0.247 0.000 2.452 147 I HA 0.256 4.442 4.170 0.027 0.000 0.287 147 I C -0.245 175.959 176.117 0.144 0.000 1.079 147 I CA 0.152 61.576 61.300 0.207 0.000 1.387 147 I CB 0.525 38.604 38.000 0.131 0.000 1.404 147 I HN 0.465 nan 8.210 nan 0.000 0.522 148 I N 6.416 127.066 120.570 0.133 0.000 2.354 148 I HA 0.389 4.575 4.170 0.027 0.000 0.292 148 I C 0.248 176.383 176.117 0.030 0.000 0.989 148 I CA -0.179 61.164 61.300 0.071 0.000 1.188 148 I CB 1.731 39.768 38.000 0.062 0.000 1.342 148 I HN 0.631 nan 8.210 nan 0.000 0.457 149 T N 1.726 116.285 114.554 0.008 0.000 2.883 149 T HA 0.929 5.295 4.350 0.027 0.000 0.296 149 T C -0.104 174.588 174.700 -0.014 0.000 1.117 149 T CA -0.171 61.921 62.100 -0.013 0.000 1.006 149 T CB 2.168 71.027 68.868 -0.016 0.000 1.191 149 T HN 1.144 nan 8.240 nan 0.000 0.508 150 G N -0.106 108.674 108.800 -0.034 0.000 2.378 150 G HA2 0.364 4.340 3.960 0.027 0.000 0.198 150 G HA3 0.364 4.340 3.960 0.027 0.000 0.198 150 G C -0.712 174.145 174.900 -0.071 0.000 1.223 150 G CA 0.163 45.248 45.100 -0.025 0.000 1.088 150 G HN 2.180 nan 8.290 nan 0.000 0.530 151 V N -3.004 116.861 119.914 -0.081 0.000 2.962 151 V HA 0.850 4.986 4.120 0.027 0.000 0.313 151 V C -0.762 175.151 176.094 -0.302 0.000 1.099 151 V CA -1.541 60.609 62.300 -0.250 0.000 0.971 151 V CB 1.716 33.300 31.823 -0.398 0.000 1.028 151 V HN 1.172 nan 8.190 nan 0.000 0.430 152 Y N 2.185 122.417 120.300 -0.114 0.000 2.320 152 Y HA 0.710 5.276 4.550 0.027 0.000 0.334 152 Y C 1.555 177.276 175.900 -0.298 0.000 1.055 152 Y CA 0.283 58.283 58.100 -0.165 0.000 1.143 152 Y CB 1.749 40.002 38.460 -0.344 0.000 1.193 152 Y HN 0.962 nan 8.280 nan 0.000 0.477 153 A N 2.672 125.435 122.820 -0.096 0.000 1.869 153 A HA -0.287 4.049 4.320 0.027 0.000 0.218 153 A C 2.011 179.486 177.584 -0.182 0.000 1.203 153 A CA 2.442 54.363 52.037 -0.193 0.000 0.638 153 A CB -1.115 17.689 19.000 -0.327 0.000 0.831 153 A HN 0.968 nan 8.150 nan 0.000 0.450 154 H N -0.864 118.061 119.070 -0.240 0.000 2.555 154 H HA 0.184 4.757 4.556 0.027 0.000 0.269 154 H C 1.476 176.611 175.328 -0.323 0.000 0.988 154 H CA 1.071 56.966 56.048 -0.255 0.000 1.178 154 H CB -0.296 29.332 29.762 -0.223 0.000 1.373 154 H HN 0.535 nan 8.280 nan 0.000 0.588 155 I N 0.232 120.297 120.570 -0.841 0.000 4.994 155 I HA 0.165 4.351 4.170 0.027 0.000 0.231 155 I C 2.854 178.613 176.117 -0.597 0.000 0.970 155 I CA 0.395 61.168 61.300 -0.879 0.000 1.658 155 I CB -0.739 36.654 38.000 -1.010 0.000 1.476 155 I HN 0.192 nan 8.210 nan 0.000 0.462 156 G N 0.456 108.981 108.800 -0.459 0.000 2.446 156 G HA2 -0.222 3.755 3.960 0.027 0.000 0.217 156 G HA3 -0.222 3.755 3.960 0.027 0.000 0.217 156 G C 1.634 176.232 174.900 -0.504 0.000 1.168 156 G CA 1.279 46.241 45.100 -0.231 0.000 0.771 156 G HN 0.499 nan 8.290 nan 0.000 0.551 157 C N -0.061 118.819 119.300 -0.700 0.000 2.466 157 C HA 0.143 4.620 4.460 0.027 0.000 0.278 157 C C 2.754 177.601 174.990 -0.239 0.000 1.288 157 C CA 1.011 59.701 59.018 -0.546 0.000 1.722 157 C CB -0.877 26.605 27.740 -0.430 0.000 2.017 157 C HN 0.531 nan 8.230 nan 0.000 0.488 158 M N 1.069 120.540 119.600 -0.215 0.000 2.117 158 M HA -0.161 4.336 4.480 0.027 0.000 0.262 158 M C 2.136 178.390 176.300 -0.076 0.000 1.065 158 M CA 1.795 57.017 55.300 -0.131 0.000 1.114 158 M CB -0.373 32.113 32.600 -0.189 0.000 1.361 158 M HN 0.443 nan 8.290 nan 0.000 0.408 159 T N -0.091 114.406 114.554 -0.094 0.000 2.777 159 T HA -0.124 4.242 4.350 0.027 0.000 0.266 159 T C 1.623 176.392 174.700 0.115 0.000 1.040 159 T CA 1.978 64.088 62.100 0.016 0.000 1.141 159 T CB -0.567 68.334 68.868 0.054 0.000 0.868 159 T HN 0.453 nan 8.240 nan 0.000 0.444 160 T N 2.053 116.675 114.554 0.113 0.000 2.720 160 T HA -0.066 4.300 4.350 0.027 0.000 0.268 160 T C 2.399 177.275 174.700 0.294 0.000 1.037 160 T CA 1.220 63.467 62.100 0.245 0.000 1.144 160 T CB -0.590 68.366 68.868 0.147 0.000 0.864 160 T HN 0.446 nan 8.240 nan 0.000 0.444 161 A N 1.432 124.356 122.820 0.175 0.000 1.865 161 A HA -0.159 4.178 4.320 0.027 0.000 0.217 161 A C 2.579 180.298 177.584 0.225 0.000 1.191 161 A CA 2.282 54.433 52.037 0.190 0.000 0.623 161 A CB -1.343 17.726 19.000 0.115 0.000 0.826 161 A HN 0.499 nan 8.150 nan 0.000 0.444 162 T N -0.232 114.441 114.554 0.198 0.000 2.746 162 T HA -0.149 4.217 4.350 0.027 0.000 0.267 162 T C 1.722 176.570 174.700 0.246 0.000 1.039 162 T CA 1.531 63.781 62.100 0.249 0.000 1.142 162 T CB -0.408 68.594 68.868 0.223 0.000 0.866 162 T HN 0.517 nan 8.240 nan 0.000 0.444 163 D N 1.075 121.587 120.400 0.187 0.000 2.144 163 D HA 0.004 4.661 4.640 0.027 0.000 0.200 163 D C 2.282 178.478 176.300 -0.174 0.000 0.978 163 D CA 1.121 55.169 54.000 0.081 0.000 0.833 163 D CB -0.341 40.582 40.800 0.206 0.000 0.961 163 D HN 0.352 nan 8.370 nan 0.000 0.470 164 A N 0.082 122.868 122.820 -0.057 0.000 1.858 164 A HA -0.174 4.163 4.320 0.027 0.000 0.216 164 A C 2.231 179.801 177.584 -0.024 0.000 1.190 164 A CA 1.407 53.358 52.037 -0.143 0.000 0.617 164 A CB -1.282 17.893 19.000 0.292 0.000 0.827 164 A HN 0.368 nan 8.150 nan 0.000 0.443 165 F N 0.448 120.394 119.950 -0.006 0.000 2.120 165 F HA -0.222 4.320 4.527 0.025 0.000 0.300 165 F C 2.268 178.055 175.800 -0.022 0.000 1.095 165 F CA 2.203 60.220 58.000 0.029 0.000 1.249 165 F CB -0.291 38.777 39.000 0.113 0.000 0.995 165 F HN 0.168 nan 8.300 nan 0.000 0.480 166 M N -0.382 119.159 119.600 -0.098 0.000 2.229 166 M HA -0.114 4.383 4.480 0.027 0.000 0.264 166 M C 1.615 177.775 176.300 -0.232 0.000 1.063 166 M CA 1.420 56.598 55.300 -0.203 0.000 1.114 166 M CB -0.316 32.254 32.600 -0.050 0.000 1.387 166 M HN -0.002 nan 8.290 nan 0.000 0.420 167 R N 0.698 121.042 120.500 -0.260 0.000 2.363 167 R HA 0.007 4.363 4.340 0.027 0.000 0.236 167 R C -0.629 175.536 176.300 -0.225 0.000 0.966 167 R CA 0.009 55.943 56.100 -0.275 0.000 1.100 167 R CB -0.113 29.922 30.300 -0.440 0.000 1.125 167 R HN 0.253 nan 8.270 nan 0.000 0.514 168 D N 0.142 120.404 120.400 -0.230 0.000 2.835 168 D HA -0.186 4.471 4.640 0.027 0.000 0.230 168 D C -0.513 175.691 176.300 -0.160 0.000 1.130 168 D CA 1.097 54.972 54.000 -0.207 0.000 0.738 168 D CB -1.511 39.186 40.800 -0.171 0.000 1.090 168 D HN 0.325 nan 8.370 nan 0.000 0.433 169 I N 0.130 120.629 120.570 -0.118 0.000 2.433 169 I HA 0.194 4.381 4.170 0.027 0.000 0.292 169 I C 0.636 176.756 176.117 0.006 0.000 1.001 169 I CA -0.810 60.469 61.300 -0.034 0.000 1.119 169 I CB 1.626 39.659 38.000 0.055 0.000 1.289 169 I HN -0.323 nan 8.210 nan 0.000 0.438 170 K N 7.038 127.420 120.400 -0.031 0.000 2.284 170 K HA 0.327 4.663 4.320 0.027 0.000 0.287 170 K C -2.506 174.303 176.600 0.349 0.000 1.081 170 K CA -1.541 54.730 56.287 -0.026 0.000 0.910 170 K CB 0.416 32.764 32.500 -0.253 0.000 1.088 170 K HN 0.183 nan 8.250 nan 0.000 0.478 171 P HA 0.142 nan 4.420 nan 0.000 0.280 171 P C -1.025 176.419 177.300 0.240 0.000 1.244 171 P CA -0.298 63.007 63.100 0.342 0.000 0.784 171 P CB 0.446 32.297 31.700 0.253 0.000 0.913 172 F N 2.470 122.553 119.950 0.221 0.000 2.366 172 F HA 0.372 4.912 4.527 0.022 0.000 0.366 172 F C 0.508 176.362 175.800 0.090 0.000 1.096 172 F CA -0.572 57.525 58.000 0.162 0.000 1.060 172 F CB 0.833 39.933 39.000 0.166 0.000 1.282 172 F HN 0.065 nan 8.300 nan 0.000 0.450 173 M N 3.639 123.328 119.600 0.148 0.000 2.188 173 M HA 0.212 4.708 4.480 0.027 0.000 0.354 173 M C -0.447 175.903 176.300 0.084 0.000 1.342 173 M CA -0.259 55.096 55.300 0.091 0.000 1.117 173 M CB 1.131 33.759 32.600 0.047 0.000 1.670 173 M HN 0.118 nan 8.290 nan 0.000 0.466 174 V N 4.704 124.658 119.914 0.066 0.000 2.304 174 V HA 0.187 4.323 4.120 0.027 0.000 0.262 174 V C 1.368 177.497 176.094 0.059 0.000 1.061 174 V CA -0.224 62.103 62.300 0.045 0.000 0.872 174 V CB 0.061 31.894 31.823 0.016 0.000 1.077 174 V HN 1.075 nan 8.190 nan 0.000 0.480 175 A N 4.502 127.363 122.820 0.069 0.000 1.896 175 A HA -0.240 4.097 4.320 0.027 0.000 0.220 175 A C 1.743 179.415 177.584 0.147 0.000 1.206 175 A CA 2.442 54.550 52.037 0.119 0.000 0.647 175 A CB -0.323 18.698 19.000 0.035 0.000 0.828 175 A HN 0.898 nan 8.150 nan 0.000 0.455 176 D N -1.163 119.269 120.400 0.053 0.000 2.328 176 D HA 0.389 5.046 4.640 0.027 0.000 0.221 176 D C 0.745 177.058 176.300 0.021 0.000 1.072 176 D CA 0.741 54.759 54.000 0.029 0.000 0.850 176 D CB -0.092 40.697 40.800 -0.019 0.000 0.922 176 D HN 0.378 nan 8.370 nan 0.000 0.516 177 A N 0.204 123.041 122.820 0.029 0.000 2.535 177 A HA 0.443 4.779 4.320 0.027 0.000 0.273 177 A C 0.175 177.755 177.584 -0.008 0.000 1.267 177 A CA -0.383 51.653 52.037 -0.002 0.000 0.940 177 A CB -0.048 18.945 19.000 -0.012 0.000 1.101 177 A HN 0.195 nan 8.150 nan 0.000 0.521 178 L N -0.759 120.480 121.223 0.026 0.000 2.323 178 L HA 0.871 5.227 4.340 0.027 0.000 0.265 178 L C 0.100 176.950 176.870 -0.032 0.000 1.012 178 L CA -0.699 54.103 54.840 -0.062 0.000 0.820 178 L CB 2.130 44.085 42.059 -0.174 0.000 1.334 178 L HN 0.163 nan 8.230 nan 0.000 0.427 179 A N 0.447 123.220 122.820 -0.078 0.000 2.527 179 A HA 0.832 5.168 4.320 0.027 0.000 0.293 179 A C -1.699 176.066 177.584 0.302 0.000 1.117 179 A CA -0.361 51.738 52.037 0.104 0.000 0.723 179 A CB 2.099 20.994 19.000 -0.175 0.000 1.313 179 A HN 0.643 nan 8.150 nan 0.000 0.411 180 D N -1.331 119.488 120.400 0.698 0.000 2.664 180 D HA 0.455 5.112 4.640 0.027 0.000 0.292 180 D C 0.173 176.971 176.300 0.830 0.000 1.214 180 D CA -0.425 53.952 54.000 0.629 0.000 0.932 180 D CB 0.849 41.808 40.800 0.264 0.000 1.420 180 D HN 0.125 nan 8.370 nan 0.000 0.471 181 F N 0.543 120.664 119.950 0.285 0.000 2.216 181 F HA 0.007 4.550 4.527 0.028 0.000 0.300 181 F C 1.418 177.265 175.800 0.079 0.000 1.085 181 F CA 0.706 58.739 58.000 0.055 0.000 1.326 181 F CB -0.603 38.360 39.000 -0.061 0.000 1.027 181 F HN 0.242 nan 8.300 nan 0.000 0.497 182 S N -2.144 113.666 115.700 0.183 0.000 2.588 182 S HA 0.417 4.903 4.470 0.027 0.000 0.269 182 S C 0.524 174.830 174.600 -0.490 0.000 1.157 182 S CA -0.966 57.175 58.200 -0.099 0.000 0.824 182 S CB 2.419 65.584 63.200 -0.059 0.000 1.126 182 S HN 0.057 nan 8.310 nan 0.000 0.464 183 R N 0.263 120.284 120.500 -0.798 0.000 2.096 183 R HA -0.089 4.267 4.340 0.027 0.000 0.235 183 R C 0.788 176.911 176.300 -0.294 0.000 1.127 183 R CA 2.025 57.654 56.100 -0.786 0.000 0.968 183 R CB -0.517 29.500 30.300 -0.472 0.000 0.861 183 R HN 0.738 nan 8.270 nan 0.000 0.440 184 D N 0.297 120.576 120.400 -0.202 0.000 2.117 184 D HA -0.150 4.506 4.640 0.027 0.000 0.197 184 D C 1.649 177.872 176.300 -0.128 0.000 0.987 184 D CA 1.342 55.265 54.000 -0.127 0.000 0.829 184 D CB -0.076 40.662 40.800 -0.104 0.000 0.961 184 D HN 0.365 nan 8.370 nan 0.000 0.460 185 E N -0.748 119.338 120.200 -0.190 0.000 2.106 185 E HA -0.161 4.205 4.350 0.027 0.000 0.192 185 E C 1.916 178.455 176.600 -0.102 0.000 0.984 185 E CA 0.614 56.833 56.400 -0.301 0.000 0.806 185 E CB -0.068 29.239 29.700 -0.656 0.000 0.750 185 E HN 0.495 nan 8.360 nan 0.000 0.458 186 H N 0.457 119.450 119.070 -0.129 0.000 2.290 186 H HA -0.113 4.459 4.556 0.027 0.000 0.298 186 H C 2.110 177.423 175.328 -0.026 0.000 1.087 186 H CA 1.367 57.401 56.048 -0.024 0.000 1.291 186 H CB 0.095 29.857 29.762 0.001 0.000 1.369 186 H HN 0.070 nan 8.280 nan 0.000 0.492 187 L N 0.174 121.458 121.223 0.101 0.000 2.093 187 L HA -0.191 4.165 4.340 0.027 0.000 0.208 187 L C 2.781 179.673 176.870 0.037 0.000 1.085 187 L CA 0.818 55.674 54.840 0.028 0.000 0.755 187 L CB -0.375 41.658 42.059 -0.042 0.000 0.904 187 L HN 0.525 nan 8.230 nan 0.000 0.435 188 M N 0.474 120.083 119.600 0.016 0.000 2.108 188 M HA -0.200 4.296 4.480 0.027 0.000 0.261 188 M C 2.611 178.955 176.300 0.074 0.000 1.066 188 M CA 2.560 57.876 55.300 0.026 0.000 1.107 188 M CB -0.554 32.036 32.600 -0.016 0.000 1.356 188 M HN 0.368 nan 8.290 nan 0.000 0.406 189 S N 0.759 116.500 115.700 0.068 0.000 2.400 189 S HA -0.154 4.332 4.470 0.027 0.000 0.232 189 S C 2.006 176.666 174.600 0.100 0.000 1.025 189 S CA 1.421 59.667 58.200 0.076 0.000 0.993 189 S CB -1.036 62.188 63.200 0.039 0.000 0.808 189 S HN 0.657 nan 8.310 nan 0.000 0.478 190 L N 0.518 121.799 121.223 0.097 0.000 2.027 190 L HA -0.011 4.346 4.340 0.027 0.000 0.206 190 L C 2.894 179.782 176.870 0.032 0.000 1.074 190 L CA 1.638 56.516 54.840 0.064 0.000 0.745 190 L CB -0.659 41.434 42.059 0.058 0.000 0.898 190 L HN 0.304 nan 8.230 nan 0.000 0.433 191 K N 0.006 120.427 120.400 0.035 0.000 2.063 191 K HA -0.245 4.092 4.320 0.027 0.000 0.208 191 K C 2.108 178.708 176.600 0.000 0.000 1.048 191 K CA 1.582 57.873 56.287 0.005 0.000 0.928 191 K CB -0.591 31.916 32.500 0.011 0.000 0.713 191 K HN 0.151 nan 8.250 nan 0.000 0.442 192 Y N 0.126 120.395 120.300 -0.052 0.000 2.070 192 Y HA -0.246 4.321 4.550 0.027 0.000 0.280 192 Y C 1.990 177.832 175.900 -0.097 0.000 1.148 192 Y CA 2.072 60.136 58.100 -0.061 0.000 1.125 192 Y CB -0.420 38.017 38.460 -0.039 0.000 0.975 192 Y HN -0.117 nan 8.280 nan 0.000 0.492 193 V N 0.281 120.270 119.914 0.126 0.000 2.282 193 V HA -0.396 3.740 4.120 0.027 0.000 0.249 193 V C 2.613 178.610 176.094 -0.161 0.000 1.057 193 V CA 1.935 64.227 62.300 -0.015 0.000 1.032 193 V CB -1.712 30.117 31.823 0.010 0.000 0.645 193 V HN 0.577 nan 8.190 nan 0.000 0.447 194 A N 0.247 122.986 122.820 -0.136 0.000 1.948 194 A HA -0.131 4.206 4.320 0.027 0.000 0.220 194 A C 2.250 179.697 177.584 -0.228 0.000 1.177 194 A CA 2.183 54.113 52.037 -0.179 0.000 0.636 194 A CB -0.902 18.024 19.000 -0.122 0.000 0.815 194 A HN 0.603 nan 8.150 nan 0.000 0.449 195 G N -2.812 105.847 108.800 -0.236 0.000 3.020 195 G HA2 0.210 4.187 3.960 0.027 0.000 0.217 195 G HA3 0.210 4.187 3.960 0.027 0.000 0.217 195 G C 1.388 176.093 174.900 -0.325 0.000 1.144 195 G CA 0.116 45.064 45.100 -0.254 0.000 0.760 195 G HN 0.341 nan 8.290 nan 0.000 0.548 196 R N -0.053 120.198 120.500 -0.415 0.000 2.492 196 R HA 0.179 4.535 4.340 0.027 0.000 0.219 196 R C 1.703 177.611 176.300 -0.654 0.000 0.886 196 R CA 1.242 57.049 56.100 -0.487 0.000 1.003 196 R CB 0.284 30.151 30.300 -0.722 0.000 1.345 196 R HN 0.394 nan 8.270 nan 0.000 0.631 197 S N -1.751 113.558 115.700 -0.652 0.000 2.560 197 S HA 0.378 4.865 4.470 0.027 0.000 0.281 197 S C 0.676 174.986 174.600 -0.484 0.000 1.075 197 S CA 0.344 57.999 58.200 -0.908 0.000 1.295 197 S CB 1.348 64.361 63.200 -0.312 0.000 1.156 197 S HN 0.353 nan 8.310 nan 0.000 0.627 198 G N 1.047 109.643 108.800 -0.341 0.000 2.364 198 G HA2 0.444 4.421 3.960 0.027 0.000 0.286 198 G HA3 0.444 4.421 3.960 0.027 0.000 0.286 198 G C -1.936 172.721 174.900 -0.405 0.000 1.241 198 G CA -0.971 43.986 45.100 -0.237 0.000 0.887 198 G HN 0.212 nan 8.290 nan 0.000 0.484 199 R N -0.300 119.939 120.500 -0.435 0.000 2.404 199 R HA 0.610 4.966 4.340 0.027 0.000 0.291 199 R C -0.779 175.397 176.300 -0.206 0.000 1.025 199 R CA -0.397 55.433 56.100 -0.450 0.000 0.991 199 R CB 1.621 31.454 30.300 -0.778 0.000 1.053 199 R HN 0.292 nan 8.270 nan 0.000 0.479 200 V N 3.813 123.652 119.914 -0.125 0.000 2.448 200 V HA 0.448 4.584 4.120 0.027 0.000 0.295 200 V C 0.065 176.157 176.094 -0.004 0.000 1.025 200 V CA -0.679 61.599 62.300 -0.036 0.000 0.859 200 V CB 1.778 33.580 31.823 -0.035 0.000 0.988 200 V HN 0.621 nan 8.190 nan 0.000 0.431 201 V N 2.601 122.537 119.914 0.037 0.000 3.130 201 V HA 0.705 4.841 4.120 0.027 0.000 0.310 201 V C -0.611 175.486 176.094 0.006 0.000 1.158 201 V CA -1.088 61.232 62.300 0.033 0.000 1.029 201 V CB 2.476 34.346 31.823 0.079 0.000 1.057 201 V HN 0.611 nan 8.190 nan 0.000 0.436 202 M N 1.181 120.770 119.600 -0.018 0.000 2.314 202 M HA 0.376 4.872 4.480 0.027 0.000 0.342 202 M C 1.552 177.816 176.300 -0.060 0.000 1.171 202 M CA -0.082 55.198 55.300 -0.034 0.000 1.098 202 M CB 0.826 33.404 32.600 -0.037 0.000 1.559 202 M HN 1.018 nan 8.290 nan 0.000 0.459 203 T N 2.159 116.677 114.554 -0.061 0.000 2.624 203 T HA -0.256 4.110 4.350 0.027 0.000 0.266 203 T C 1.401 176.027 174.700 -0.123 0.000 1.050 203 T CA 2.628 64.674 62.100 -0.089 0.000 1.163 203 T CB -0.282 68.547 68.868 -0.065 0.000 0.861 203 T HN 0.789 nan 8.240 nan 0.000 0.443 204 E N 1.690 121.834 120.200 -0.093 0.000 2.209 204 E HA -0.177 4.189 4.350 0.027 0.000 0.196 204 E C 1.788 178.317 176.600 -0.118 0.000 0.993 204 E CA 1.572 57.914 56.400 -0.096 0.000 0.819 204 E CB -0.515 29.151 29.700 -0.057 0.000 0.745 204 E HN 0.594 nan 8.360 nan 0.000 0.477 205 E N 0.201 120.332 120.200 -0.114 0.000 2.274 205 E HA -0.010 4.357 4.350 0.027 0.000 0.194 205 E C 1.781 178.260 176.600 -0.201 0.000 0.996 205 E CA 0.706 57.041 56.400 -0.109 0.000 0.840 205 E CB -0.001 29.664 29.700 -0.060 0.000 0.772 205 E HN 0.390 nan 8.360 nan 0.000 0.491 206 L N 0.368 121.396 121.223 -0.325 0.000 2.408 206 L HA 0.141 4.497 4.340 0.027 0.000 0.215 206 L C 0.839 177.339 176.870 -0.617 0.000 1.081 206 L CA -0.038 54.450 54.840 -0.586 0.000 0.840 206 L CB 0.131 41.760 42.059 -0.717 0.000 1.002 206 L HN 0.021 nan 8.230 nan 0.000 0.468 207 L N 0.562 121.484 121.223 -0.502 0.000 2.418 207 L HA 0.273 4.629 4.340 0.027 0.000 0.265 207 L C -1.933 174.722 176.870 -0.359 0.000 1.143 207 L CA -2.029 52.466 54.840 -0.574 0.000 0.809 207 L CB -0.088 41.775 42.059 -0.326 0.000 1.124 207 L HN -0.201 nan 8.230 nan 0.000 0.456 208 P HA -0.015 nan 4.420 nan 0.000 0.266 208 P C -0.577 176.690 177.300 -0.054 0.000 1.193 208 P CA -0.247 62.788 63.100 -0.108 0.000 0.770 208 P CB 0.404 32.096 31.700 -0.014 0.000 0.836 209 A N 4.740 127.552 122.820 -0.014 0.000 2.584 209 A HA 0.186 4.522 4.320 0.027 0.000 0.239 209 A C -1.367 176.237 177.584 0.034 0.000 1.043 209 A CA -0.488 51.556 52.037 0.012 0.000 0.756 209 A CB -1.355 17.666 19.000 0.036 0.000 0.963 209 A HN 0.456 nan 8.150 nan 0.000 0.511 210 P HA 0.268 nan 4.420 nan 0.000 0.276 210 P C -0.038 177.313 177.300 0.084 0.000 1.261 210 P CA -0.717 62.410 63.100 0.044 0.000 0.800 210 P CB 0.361 32.076 31.700 0.025 0.000 1.066 211 I N 1.155 121.780 120.570 0.091 0.000 2.989 211 I HA -0.092 4.094 4.170 0.027 0.000 0.311 211 I C -1.662 174.520 176.117 0.109 0.000 1.221 211 I CA -1.301 60.064 61.300 0.110 0.000 1.449 211 I CB -1.601 36.414 38.000 0.025 0.000 1.325 211 I HN 0.266 nan 8.210 nan 0.000 0.557 212 P HA -0.068 nan 4.420 nan 0.000 0.252 212 P C 0.514 177.893 177.300 0.131 0.000 1.147 212 P CA 0.343 63.499 63.100 0.092 0.000 0.779 212 P CB 0.347 32.086 31.700 0.065 0.000 0.733 213 A N 2.324 125.191 122.820 0.077 0.000 2.121 213 A HA 0.240 4.576 4.320 0.027 0.000 0.218 213 A C 1.292 178.945 177.584 0.115 0.000 1.154 213 A CA 1.873 53.983 52.037 0.120 0.000 0.679 213 A CB -0.568 18.470 19.000 0.064 0.000 0.795 213 A HN 0.591 nan 8.150 nan 0.000 0.458 214 S N -1.673 113.923 115.700 -0.173 0.000 2.651 214 S HA 0.618 5.104 4.470 0.027 0.000 0.279 214 S C 0.510 174.434 174.600 -1.126 0.000 1.148 214 S CA -0.011 57.892 58.200 -0.494 0.000 0.837 214 S CB 0.748 63.801 63.200 -0.244 0.000 1.138 214 S HN 0.079 nan 8.310 nan 0.000 0.478 215 K N 0.032 119.561 120.400 -1.451 0.000 2.217 215 K HA 0.090 4.426 4.320 0.027 0.000 0.202 215 K C 1.937 178.205 176.600 -0.554 0.000 1.051 215 K CA 1.400 56.913 56.287 -1.290 0.000 0.952 215 K CB -0.282 31.506 32.500 -1.187 0.000 0.736 215 K HN 0.709 nan 8.250 nan 0.000 0.453 216 A N 1.061 123.643 122.820 -0.397 0.000 1.930 216 A HA -0.063 4.274 4.320 0.027 0.000 0.217 216 A C 2.271 179.753 177.584 -0.169 0.000 1.175 216 A CA 1.633 53.540 52.037 -0.216 0.000 0.627 216 A CB -0.580 18.327 19.000 -0.155 0.000 0.815 216 A HN 0.407 nan 8.150 nan 0.000 0.443 217 A N -0.415 122.288 122.820 -0.194 0.000 1.902 217 A HA -0.028 4.308 4.320 0.027 0.000 0.217 217 A C 2.140 179.681 177.584 -0.072 0.000 1.181 217 A CA 1.681 53.651 52.037 -0.111 0.000 0.623 217 A CB -0.620 18.323 19.000 -0.096 0.000 0.818 217 A HN 0.653 nan 8.150 nan 0.000 0.443 218 L N -0.005 121.133 121.223 -0.142 0.000 1.994 218 L HA -0.151 4.205 4.340 0.027 0.000 0.208 218 L C 2.522 179.413 176.870 0.035 0.000 1.071 218 L CA 2.517 57.347 54.840 -0.017 0.000 0.745 218 L CB -0.550 41.468 42.059 -0.069 0.000 0.892 218 L HN 0.487 nan 8.230 nan 0.000 0.431 219 R N -0.393 120.079 120.500 -0.048 0.000 2.117 219 R HA -0.217 4.140 4.340 0.027 0.000 0.243 219 R C 2.134 178.434 176.300 0.001 0.000 1.143 219 R CA 1.940 58.024 56.100 -0.027 0.000 0.968 219 R CB -0.370 29.884 30.300 -0.075 0.000 0.863 219 R HN 0.599 nan 8.270 nan 0.000 0.444 220 E N 0.016 120.212 120.200 -0.006 0.000 2.152 220 E HA -0.060 4.307 4.350 0.027 0.000 0.192 220 E C 1.972 178.599 176.600 0.044 0.000 0.983 220 E CA 1.231 57.638 56.400 0.010 0.000 0.818 220 E CB -0.629 29.069 29.700 -0.002 0.000 0.758 220 E HN 0.277 nan 8.360 nan 0.000 0.467 221 V N 0.428 120.388 119.914 0.076 0.000 2.407 221 V HA -0.205 3.932 4.120 0.027 0.000 0.248 221 V C 2.515 178.683 176.094 0.123 0.000 1.055 221 V CA 1.930 64.300 62.300 0.117 0.000 1.049 221 V CB -0.307 31.630 31.823 0.191 0.000 0.662 221 V HN 0.583 nan 8.190 nan 0.000 0.455 222 I N -1.378 119.271 120.570 0.132 0.000 2.494 222 I HA -0.077 4.110 4.170 0.027 0.000 0.250 222 I C 2.208 178.376 176.117 0.084 0.000 1.112 222 I CA 0.515 61.900 61.300 0.143 0.000 1.438 222 I CB -0.243 37.872 38.000 0.192 0.000 1.111 222 I HN 0.223 nan 8.210 nan 0.000 0.431 223 L N 2.594 123.846 121.223 0.048 0.000 2.021 223 L HA -0.159 4.198 4.340 0.027 0.000 0.215 223 L C -0.447 176.448 176.870 0.041 0.000 1.074 223 L CA 2.439 57.296 54.840 0.028 0.000 0.760 223 L CB -1.620 40.442 42.059 0.005 0.000 0.889 223 L HN 0.149 nan 8.230 nan 0.000 0.433 224 P HA -0.155 nan 4.420 nan 0.000 0.228 224 P C 1.624 178.954 177.300 0.051 0.000 1.151 224 P CA 1.272 64.397 63.100 0.042 0.000 0.770 224 P CB -0.090 31.634 31.700 0.039 0.000 0.786 225 L N -1.647 119.615 121.223 0.064 0.000 2.591 225 L HA 0.137 4.493 4.340 0.027 0.000 0.228 225 L C 1.192 178.109 176.870 0.078 0.000 1.133 225 L CA 0.039 54.923 54.840 0.072 0.000 0.880 225 L CB -0.378 41.736 42.059 0.091 0.000 1.033 225 L HN -0.077 nan 8.230 nan 0.000 0.450 226 L N -0.859 120.410 121.223 0.077 0.000 2.344 226 L HA 0.416 4.772 4.340 0.027 0.000 0.272 226 L C 1.091 178.006 176.870 0.075 0.000 1.035 226 L CA 0.124 55.020 54.840 0.093 0.000 0.807 226 L CB 1.245 43.373 42.059 0.115 0.000 1.237 226 L HN 0.017 nan 8.230 nan 0.000 0.442 227 D N 0.000 120.443 120.400 0.072 0.000 2.379 227 D HA 0.017 4.673 4.640 0.027 0.000 0.218 227 D C 0.586 176.905 176.300 0.032 0.000 1.006 227 D CA -0.054 53.971 54.000 0.042 0.000 0.893 227 D CB 0.242 41.059 40.800 0.027 0.000 1.019 227 D HN 0.555 nan 8.370 nan 0.000 0.503 228 E N 1.005 121.229 120.200 0.041 0.000 2.558 228 E HA 0.043 4.410 4.350 0.027 0.000 0.255 228 E C 1.422 178.045 176.600 0.039 0.000 0.968 228 E CA 0.154 56.557 56.400 0.005 0.000 0.939 228 E CB 1.496 31.162 29.700 -0.057 0.000 0.921 228 E HN 0.354 nan 8.360 nan 0.000 0.477 229 S N 3.163 118.865 115.700 0.005 0.000 2.389 229 S HA -0.234 4.253 4.470 0.027 0.000 0.231 229 S C 0.343 174.958 174.600 0.025 0.000 1.052 229 S CA 1.736 59.941 58.200 0.009 0.000 1.053 229 S CB 0.086 63.281 63.200 -0.008 0.000 0.886 229 S HN 0.495 nan 8.310 nan 0.000 0.456 230 D N 0.533 120.962 120.400 0.047 0.000 2.277 230 D HA 0.403 5.060 4.640 0.027 0.000 0.250 230 D C -0.383 175.992 176.300 0.125 0.000 1.032 230 D CA -0.390 53.647 54.000 0.062 0.000 0.947 230 D CB 0.975 41.798 40.800 0.039 0.000 1.159 230 D HN 0.283 nan 8.370 nan 0.000 0.460 231 E N 1.221 121.422 120.200 0.001 0.000 2.313 231 E HA 0.209 4.575 4.350 0.027 0.000 0.276 231 E C -2.064 174.376 176.600 -0.266 0.000 1.031 231 E CA -1.759 54.584 56.400 -0.096 0.000 0.857 231 E CB 0.767 30.397 29.700 -0.117 0.000 1.040 231 E HN 0.245 nan 8.360 nan 0.000 0.408 232 P HA 0.068 nan 4.420 nan 0.000 0.276 232 P C -0.635 176.405 177.300 -0.433 0.000 1.244 232 P CA -0.067 62.538 63.100 -0.825 0.000 0.801 232 P CB 0.541 31.582 31.700 -1.099 0.000 1.006 233 F N 0.284 120.085 119.950 -0.249 0.000 2.440 233 F HA 0.010 4.553 4.527 0.028 0.000 0.323 233 F C 1.988 177.679 175.800 -0.181 0.000 1.192 233 F CA -0.154 57.753 58.000 -0.155 0.000 1.252 233 F CB 0.290 39.234 39.000 -0.093 0.000 1.214 233 F HN 0.290 nan 8.300 nan 0.000 0.578 234 D N 0.450 120.915 120.400 0.109 0.000 2.309 234 D HA -0.137 4.520 4.640 0.027 0.000 0.212 234 D C 1.195 177.468 176.300 -0.045 0.000 0.968 234 D CA 1.149 55.142 54.000 -0.012 0.000 0.882 234 D CB -0.299 40.498 40.800 -0.005 0.000 0.918 234 D HN 0.509 nan 8.370 nan 0.000 0.503 235 D N -0.540 119.855 120.400 -0.009 0.000 2.395 235 D HA -0.026 4.630 4.640 0.027 0.000 0.213 235 D C -0.001 176.285 176.300 -0.023 0.000 1.110 235 D CA -0.285 53.692 54.000 -0.038 0.000 0.835 235 D CB -0.008 40.764 40.800 -0.048 0.000 0.965 235 D HN -0.189 nan 8.370 nan 0.000 0.505 236 D N 1.032 121.421 120.400 -0.019 0.000 2.345 236 D HA 0.041 4.697 4.640 0.027 0.000 0.247 236 D C 0.203 176.469 176.300 -0.057 0.000 1.108 236 D CA -0.234 53.764 54.000 -0.005 0.000 0.894 236 D CB 0.688 41.436 40.800 -0.088 0.000 1.203 236 D HN 0.016 nan 8.370 nan 0.000 0.430 237 N N 2.545 121.263 118.700 0.029 0.000 2.434 237 N HA -0.034 4.722 4.740 0.027 0.000 0.268 237 N C 0.988 176.543 175.510 0.075 0.000 1.256 237 N CA 0.064 53.126 53.050 0.019 0.000 0.914 237 N CB 0.594 39.114 38.487 0.055 0.000 1.088 237 N HN 0.398 nan 8.380 nan 0.000 0.478 238 L N 4.052 125.254 121.223 -0.036 0.000 2.395 238 L HA -0.019 4.338 4.340 0.027 0.000 0.218 238 L C 1.822 178.759 176.870 0.111 0.000 1.130 238 L CA 0.515 55.353 54.840 -0.004 0.000 0.826 238 L CB 0.015 41.987 42.059 -0.144 0.000 0.941 238 L HN 0.609 nan 8.230 nan 0.000 0.451 239 I N -0.463 120.164 120.570 0.096 0.000 2.500 239 I HA -0.199 3.988 4.170 0.027 0.000 0.252 239 I C 1.784 177.956 176.117 0.091 0.000 1.142 239 I CA 0.764 62.124 61.300 0.100 0.000 1.451 239 I CB -0.206 37.848 38.000 0.089 0.000 1.093 239 I HN 0.138 nan 8.210 nan 0.000 0.430 240 D N 0.330 120.790 120.400 0.100 0.000 2.228 240 D HA -0.219 4.437 4.640 0.027 0.000 0.203 240 D C 1.550 177.818 176.300 -0.053 0.000 0.988 240 D CA 1.596 55.621 54.000 0.041 0.000 0.864 240 D CB -0.195 40.653 40.800 0.079 0.000 0.928 240 D HN 0.390 nan 8.370 nan 0.000 0.469 241 Y N -1.008 119.290 120.300 -0.004 0.000 2.457 241 Y HA 0.323 4.888 4.550 0.026 0.000 0.263 241 Y C 1.790 177.692 175.900 0.004 0.000 1.164 241 Y CA 0.434 58.529 58.100 -0.008 0.000 1.274 241 Y CB 0.900 39.348 38.460 -0.020 0.000 1.097 241 Y HN 0.044 nan 8.280 nan 0.000 0.523 242 G N 0.063 108.922 108.800 0.099 0.000 2.184 242 G HA2 -0.238 3.738 3.960 0.027 0.000 0.206 242 G HA3 -0.238 3.738 3.960 0.027 0.000 0.206 242 G C -0.233 174.720 174.900 0.088 0.000 0.995 242 G CA -0.267 44.874 45.100 0.069 0.000 0.651 242 G HN 0.147 nan 8.290 nan 0.000 0.511 243 L N 2.426 123.716 121.223 0.113 0.000 2.477 243 L HA 0.506 4.862 4.340 0.027 0.000 0.272 243 L C -0.219 176.717 176.870 0.110 0.000 1.157 243 L CA -0.433 54.477 54.840 0.118 0.000 0.889 243 L CB 0.192 42.338 42.059 0.144 0.000 1.158 243 L HN 0.186 nan 8.230 nan 0.000 0.473 244 D N 3.385 123.844 120.400 0.100 0.000 2.371 244 D HA 0.096 4.753 4.640 0.027 0.000 0.256 244 D C 1.219 177.595 176.300 0.128 0.000 1.193 244 D CA 0.215 54.273 54.000 0.097 0.000 0.881 244 D CB 1.075 41.920 40.800 0.074 0.000 1.143 244 D HN 0.612 nan 8.370 nan 0.000 0.473 245 S N 1.096 116.888 115.700 0.154 0.000 2.392 245 S HA -0.197 4.289 4.470 0.027 0.000 0.232 245 S C 2.075 176.857 174.600 0.303 0.000 1.041 245 S CA 0.465 58.805 58.200 0.233 0.000 1.026 245 S CB -0.103 63.267 63.200 0.283 0.000 0.845 245 S HN 0.502 nan 8.310 nan 0.000 0.465 246 V N 2.781 122.812 119.914 0.195 0.000 2.380 246 V HA -0.244 3.893 4.120 0.027 0.000 0.251 246 V C 2.308 178.483 176.094 0.134 0.000 1.063 246 V CA 1.692 64.076 62.300 0.141 0.000 1.055 246 V CB -0.497 31.360 31.823 0.057 0.000 0.657 246 V HN 0.401 nan 8.190 nan 0.000 0.455 247 R N -0.722 119.843 120.500 0.109 0.000 2.211 247 R HA -0.143 4.214 4.340 0.027 0.000 0.240 247 R C 2.076 178.379 176.300 0.005 0.000 1.144 247 R CA 1.811 57.943 56.100 0.053 0.000 0.992 247 R CB -0.687 29.653 30.300 0.066 0.000 0.869 247 R HN 0.527 nan 8.270 nan 0.000 0.462 248 M N -0.518 119.123 119.600 0.069 0.000 2.394 248 M HA -0.055 4.441 4.480 0.027 0.000 0.264 248 M C 2.039 178.328 176.300 -0.018 0.000 1.073 248 M CA 1.023 56.275 55.300 -0.080 0.000 1.111 248 M CB -0.076 32.395 32.600 -0.214 0.000 1.401 248 M HN 0.027 nan 8.290 nan 0.000 0.448 249 M N -0.179 119.521 119.600 0.165 0.000 2.099 249 M HA -0.097 4.400 4.480 0.027 0.000 0.262 249 M C 2.472 178.738 176.300 -0.057 0.000 1.067 249 M CA 1.692 57.050 55.300 0.097 0.000 1.124 249 M CB -1.111 31.521 32.600 0.054 0.000 1.353 249 M HN 0.307 nan 8.290 nan 0.000 0.410 250 A N 0.093 122.861 122.820 -0.087 0.000 1.969 250 A HA -0.082 4.254 4.320 0.027 0.000 0.218 250 A C 2.254 179.668 177.584 -0.284 0.000 1.169 250 A CA 1.116 53.071 52.037 -0.137 0.000 0.635 250 A CB -0.768 18.176 19.000 -0.093 0.000 0.810 250 A HN 0.444 nan 8.150 nan 0.000 0.445 251 L N -1.008 119.955 121.223 -0.434 0.000 2.044 251 L HA -0.122 4.235 4.340 0.027 0.000 0.205 251 L C 3.103 179.330 176.870 -1.073 0.000 1.075 251 L CA 1.005 55.286 54.840 -0.931 0.000 0.747 251 L CB -0.490 40.899 42.059 -1.116 0.000 0.903 251 L HN 0.407 nan 8.230 nan 0.000 0.435 252 A N -0.002 122.460 122.820 -0.596 0.000 1.902 252 A HA -0.175 4.162 4.320 0.027 0.000 0.217 252 A C 2.508 180.002 177.584 -0.150 0.000 1.181 252 A CA 1.698 53.562 52.037 -0.288 0.000 0.623 252 A CB -0.746 18.179 19.000 -0.125 0.000 0.818 252 A HN 0.400 nan 8.150 nan 0.000 0.443 253 A N -0.470 122.261 122.820 -0.149 0.000 1.908 253 A HA -0.035 4.301 4.320 0.027 0.000 0.218 253 A C 2.477 180.023 177.584 -0.063 0.000 1.181 253 A CA 2.772 54.763 52.037 -0.077 0.000 0.627 253 A CB -0.923 18.036 19.000 -0.067 0.000 0.818 253 A HN 0.731 nan 8.150 nan 0.000 0.445 254 R N -1.538 118.877 120.500 -0.142 0.000 2.075 254 R HA -0.154 4.202 4.340 0.027 0.000 0.232 254 R C 1.830 178.186 176.300 0.094 0.000 1.126 254 R CA 1.668 57.728 56.100 -0.067 0.000 0.963 254 R CB -1.510 28.703 30.300 -0.145 0.000 0.858 254 R HN 0.821 nan 8.270 nan 0.000 0.435 255 W N 0.348 121.633 121.300 -0.026 0.000 2.678 255 W HA 0.247 4.922 4.660 0.026 0.000 0.256 255 W C 1.992 178.494 176.519 -0.029 0.000 1.280 255 W CA -0.255 57.075 57.345 -0.025 0.000 1.345 255 W CB -0.411 29.042 29.460 -0.012 0.000 1.118 255 W HN 0.282 nan 8.180 nan 0.000 0.629 256 R N 1.090 121.686 120.500 0.161 0.000 2.316 256 R HA -0.063 4.293 4.340 0.027 0.000 0.202 256 R C 1.771 178.104 176.300 0.055 0.000 1.029 256 R CA 0.679 56.838 56.100 0.099 0.000 1.018 256 R CB 0.075 30.411 30.300 0.061 0.000 0.888 256 R HN 0.093 nan 8.270 nan 0.000 0.471 257 K N -0.651 119.778 120.400 0.047 0.000 2.228 257 K HA -0.017 4.320 4.320 0.027 0.000 0.202 257 K C 1.642 178.225 176.600 -0.029 0.000 1.051 257 K CA 0.776 57.075 56.287 0.020 0.000 0.960 257 K CB 0.412 32.934 32.500 0.038 0.000 0.743 257 K HN 0.031 nan 8.250 nan 0.000 0.458 258 V N 0.067 119.920 119.914 -0.101 0.000 2.599 258 V HA -0.049 4.087 4.120 0.027 0.000 0.237 258 V C 0.133 176.025 176.094 -0.336 0.000 1.081 258 V CA 0.656 62.781 62.300 -0.292 0.000 1.107 258 V CB -0.037 31.494 31.823 -0.487 0.000 0.808 258 V HN 0.227 nan 8.190 nan 0.000 0.486 259 H N -0.133 118.963 119.070 0.042 0.000 2.661 259 H HA 0.468 5.040 4.556 0.028 0.000 0.290 259 H C 1.178 176.530 175.328 0.040 0.000 1.082 259 H CA 0.226 56.289 56.048 0.025 0.000 1.234 259 H CB 1.143 30.907 29.762 0.003 0.000 1.387 259 H HN 0.237 nan 8.280 nan 0.000 0.476 260 G N 2.197 111.070 108.800 0.122 0.000 2.479 260 G HA2 -0.292 3.684 3.960 0.027 0.000 0.220 260 G HA3 -0.292 3.684 3.960 0.027 0.000 0.220 260 G C 1.279 176.226 174.900 0.078 0.000 1.115 260 G CA 1.015 46.163 45.100 0.080 0.000 0.757 260 G HN 0.720 nan 8.290 nan 0.000 0.560 261 D N 0.315 120.768 120.400 0.089 0.000 2.323 261 D HA -0.032 4.625 4.640 0.027 0.000 0.209 261 D C 1.244 177.587 176.300 0.071 0.000 0.973 261 D CA -0.290 53.749 54.000 0.065 0.000 0.874 261 D CB -0.400 40.427 40.800 0.046 0.000 0.930 261 D HN 0.311 nan 8.370 nan 0.000 0.521 262 I N 2.941 123.571 120.570 0.100 0.000 2.576 262 I HA 0.010 4.196 4.170 0.027 0.000 0.288 262 I C 0.196 176.359 176.117 0.076 0.000 1.126 262 I CA 0.067 61.427 61.300 0.101 0.000 1.362 262 I CB -0.065 38.043 38.000 0.181 0.000 1.419 262 I HN 0.065 nan 8.210 nan 0.000 0.533 263 D N 5.346 125.782 120.400 0.059 0.000 2.654 263 D HA 0.121 4.778 4.640 0.027 0.000 0.255 263 D C 0.646 176.989 176.300 0.073 0.000 1.101 263 D CA -0.781 53.261 54.000 0.070 0.000 1.116 263 D CB 0.484 41.335 40.800 0.084 0.000 1.348 263 D HN 0.274 nan 8.370 nan 0.000 0.609 264 F N 0.316 120.253 119.950 -0.021 0.000 2.126 264 F HA -0.206 4.337 4.527 0.026 0.000 0.299 264 F C 1.985 177.799 175.800 0.023 0.000 1.096 264 F CA 1.623 59.613 58.000 -0.017 0.000 1.255 264 F CB -0.061 38.931 39.000 -0.014 0.000 0.997 264 F HN 0.127 nan 8.300 nan 0.000 0.479 265 V N 0.483 120.520 119.914 0.205 0.000 2.287 265 V HA -0.385 3.752 4.120 0.027 0.000 0.248 265 V C 2.452 178.571 176.094 0.041 0.000 1.053 265 V CA 2.343 64.721 62.300 0.130 0.000 1.027 265 V CB -0.606 31.297 31.823 0.134 0.000 0.646 265 V HN 0.509 nan 8.190 nan 0.000 0.447 266 M N -0.993 118.630 119.600 0.038 0.000 2.159 266 M HA -0.156 4.340 4.480 0.027 0.000 0.263 266 M C 1.947 178.284 176.300 0.062 0.000 1.063 266 M CA 1.907 57.234 55.300 0.045 0.000 1.110 266 M CB -0.091 32.536 32.600 0.044 0.000 1.374 266 M HN 0.255 nan 8.290 nan 0.000 0.411 267 L N -0.822 120.389 121.223 -0.020 0.000 2.068 267 L HA -0.036 4.321 4.340 0.027 0.000 0.204 267 L C 2.712 179.707 176.870 0.209 0.000 1.076 267 L CA 0.958 55.824 54.840 0.043 0.000 0.753 267 L CB -1.036 40.794 42.059 -0.382 0.000 0.910 267 L HN 0.330 nan 8.230 nan 0.000 0.439 268 A N 1.335 124.081 122.820 -0.125 0.000 1.940 268 A HA -0.239 4.097 4.320 0.027 0.000 0.219 268 A C 2.293 179.897 177.584 0.033 0.000 1.176 268 A CA 2.011 53.967 52.037 -0.136 0.000 0.631 268 A CB -0.546 18.199 19.000 -0.426 0.000 0.814 268 A HN 0.535 nan 8.150 nan 0.000 0.446 269 K N -1.519 118.914 120.400 0.055 0.000 2.280 269 K HA -0.137 4.199 4.320 0.027 0.000 0.202 269 K C 0.154 176.800 176.600 0.077 0.000 1.047 269 K CA 1.610 57.939 56.287 0.069 0.000 0.942 269 K CB -0.146 32.394 32.500 0.067 0.000 0.739 269 K HN 0.299 nan 8.250 nan 0.000 0.457 270 N N 0.782 119.553 118.700 0.119 0.000 2.751 270 N HA 0.183 4.939 4.740 0.027 0.000 0.234 270 N C -2.915 172.631 175.510 0.059 0.000 1.403 270 N CA -1.819 51.278 53.050 0.079 0.000 0.747 270 N CB 1.617 40.147 38.487 0.071 0.000 1.326 270 N HN -0.031 nan 8.380 nan 0.000 0.532 271 P HA 0.162 nan 4.420 nan 0.000 0.231 271 P C -0.545 176.369 177.300 -0.643 0.000 1.811 271 P CA 0.091 63.072 63.100 -0.198 0.000 1.051 271 P CB -0.486 31.229 31.700 0.025 0.000 1.951 272 T N -2.066 111.938 114.554 -0.916 0.000 2.906 272 T HA 0.463 4.829 4.350 0.027 0.000 0.295 272 T C 1.121 175.372 174.700 -0.749 0.000 1.075 272 T CA -0.819 60.880 62.100 -0.668 0.000 1.005 272 T CB 1.050 69.736 68.868 -0.304 0.000 1.136 272 T HN -0.087 nan 8.240 nan 0.000 0.498 273 I N 0.562 120.893 120.570 -0.397 0.000 2.252 273 I HA -0.078 4.108 4.170 0.027 0.000 0.245 273 I C 2.194 178.305 176.117 -0.011 0.000 1.102 273 I CA 1.156 62.360 61.300 -0.159 0.000 1.385 273 I CB -0.246 37.693 38.000 -0.103 0.000 1.064 273 I HN 0.710 nan 8.210 nan 0.000 0.414 274 D N 1.063 121.442 120.400 -0.034 0.000 2.106 274 D HA -0.201 4.456 4.640 0.027 0.000 0.191 274 D C 2.225 178.575 176.300 0.083 0.000 0.997 274 D CA 1.858 55.888 54.000 0.048 0.000 0.834 274 D CB -0.123 40.677 40.800 0.000 0.000 0.956 274 D HN 0.342 nan 8.370 nan 0.000 0.448 275 A N -0.078 122.747 122.820 0.008 0.000 1.930 275 A HA -0.144 4.192 4.320 0.027 0.000 0.217 275 A C 2.010 179.731 177.584 0.228 0.000 1.175 275 A CA 0.962 53.040 52.037 0.068 0.000 0.627 275 A CB -0.915 18.101 19.000 0.027 0.000 0.815 275 A HN 0.268 nan 8.150 nan 0.000 0.443 276 W N -0.964 120.365 121.300 0.050 0.000 2.418 276 W HA -0.051 4.624 4.660 0.025 0.000 0.292 276 W C 2.286 178.784 176.519 -0.035 0.000 1.213 276 W CA -0.337 57.016 57.345 0.014 0.000 1.283 276 W CB -1.219 28.283 29.460 0.068 0.000 1.119 276 W HN 0.640 nan 8.180 nan 0.000 0.542 277 W N 1.861 123.197 121.300 0.060 0.000 2.388 277 W HA -0.252 4.426 4.660 0.029 0.000 0.294 277 W C 2.244 178.727 176.519 -0.061 0.000 1.212 277 W CA 2.739 60.055 57.345 -0.047 0.000 1.271 277 W CB -0.162 29.278 29.460 -0.032 0.000 1.126 277 W HN -0.041 nan 8.180 nan 0.000 0.535 278 K N 1.196 121.534 120.400 -0.103 0.000 2.103 278 K HA -0.194 4.143 4.320 0.027 0.000 0.207 278 K C 1.842 178.284 176.600 -0.264 0.000 1.048 278 K CA 1.900 58.050 56.287 -0.227 0.000 0.930 278 K CB -1.208 31.236 32.500 -0.092 0.000 0.716 278 K HN 0.436 nan 8.250 nan 0.000 0.444 279 L N -0.143 120.980 121.223 -0.166 0.000 2.027 279 L HA -0.061 4.296 4.340 0.027 0.000 0.206 279 L C 2.710 179.333 176.870 -0.411 0.000 1.074 279 L CA 1.090 55.797 54.840 -0.220 0.000 0.745 279 L CB -0.417 41.594 42.059 -0.079 0.000 0.898 279 L HN 0.264 nan 8.230 nan 0.000 0.433 280 L N -0.942 120.082 121.223 -0.332 0.000 2.362 280 L HA -0.082 4.274 4.340 0.027 0.000 0.219 280 L C 0.770 177.403 176.870 -0.395 0.000 1.134 280 L CA 0.370 55.071 54.840 -0.233 0.000 0.807 280 L CB -0.304 41.645 42.059 -0.184 0.000 0.927 280 L HN 0.117 nan 8.230 nan 0.000 0.447 281 S N 1.438 116.730 115.700 -0.680 0.000 2.912 281 S HA 0.390 4.876 4.470 0.027 0.000 0.184 281 S C -0.051 174.283 174.600 -0.442 0.000 1.390 281 S CA -0.721 57.061 58.200 -0.697 0.000 1.088 281 S CB -0.116 62.440 63.200 -1.073 0.000 1.284 281 S HN 0.383 nan 8.310 nan 0.000 0.502 282 R N 0.000 120.282 120.500 -0.363 0.000 2.786 282 R HA 0.000 4.356 4.340 0.027 0.000 0.208 282 R CA 0.000 55.939 56.100 -0.268 0.000 0.921 282 R CB 0.000 30.124 30.300 -0.293 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535