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 3hpd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFIIEALKR VRERRPLVHN ITNFVVMNTT ANALLALGAS PVMAHAEEEL DATA SEQUENCE EEMIRLADAV VINIGTLDSG WRRSMVKATE IANELGKPIV LDPVGAGATK DATA SEQUENCE FRTRVSLEIL SRGVDVLKGN FGEISALLGE EGXXXXXXXX XXGEEEAKKL DATA SEQUENCE TMNAAREFNT TVAVTGAVDY VSDGRRTFAV YNGHELLGRV TGTGCMVAAL DATA SEQUENCE TGAFVAVTEP LKATTSALVT FGIAAEKAYE EAKYPGSFHV KLYDWLYRIN DATA SEQUENCE ENVIRTYAKV REVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.072 176.300 -0.380 0.000 1.140 1 M CA 0.000 55.105 55.300 -0.325 0.000 0.988 1 M CB 0.000 32.263 32.600 -0.562 0.000 1.302 2 K N 2.823 123.094 120.400 -0.215 0.000 2.059 2 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 2 K C 1.204 177.757 176.600 -0.078 0.000 1.050 2 K CA 2.823 59.048 56.287 -0.103 0.000 0.927 2 K CB -0.190 32.312 32.500 0.002 0.000 0.714 2 K HN 0.659 nan 8.250 nan 0.000 0.447 3 F N -0.126 119.819 119.950 -0.009 0.000 2.451 3 F HA 0.013 4.539 4.527 -0.001 0.000 0.299 3 F C 1.492 177.276 175.800 -0.028 0.000 1.101 3 F CA 0.534 58.523 58.000 -0.018 0.000 1.436 3 F CB -0.487 38.491 39.000 -0.038 0.000 1.074 3 F HN -0.051 nan 8.300 nan 0.000 0.553 4 I N 0.471 120.827 120.570 -0.358 0.000 2.277 4 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 4 I C 2.483 178.592 176.117 -0.012 0.000 1.094 4 I CA 1.122 62.307 61.300 -0.191 0.000 1.393 4 I CB -0.437 37.336 38.000 -0.378 0.000 1.078 4 I HN 0.118 nan 8.210 nan 0.000 0.417 5 I N 0.622 121.167 120.570 -0.042 0.000 2.226 5 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 5 I C 2.533 178.690 176.117 0.066 0.000 1.100 5 I CA 1.232 62.543 61.300 0.020 0.000 1.374 5 I CB -0.330 37.669 38.000 -0.002 0.000 1.057 5 I HN 0.230 nan 8.210 nan 0.000 0.413 6 E N 0.860 121.106 120.200 0.076 0.000 2.106 6 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 6 E C 2.306 178.986 176.600 0.134 0.000 0.984 6 E CA 1.311 57.769 56.400 0.096 0.000 0.806 6 E CB -0.275 29.486 29.700 0.101 0.000 0.750 6 E HN 0.485 nan 8.360 nan 0.000 0.458 7 A N 1.261 124.201 122.820 0.201 0.000 1.898 7 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 7 A C 2.251 180.017 177.584 0.304 0.000 1.181 7 A CA 1.210 53.422 52.037 0.291 0.000 0.620 7 A CB -0.605 18.643 19.000 0.413 0.000 0.819 7 A HN 0.247 nan 8.150 nan 0.000 0.442 8 L N -0.020 121.409 121.223 0.343 0.000 2.046 8 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 8 L C 2.216 179.125 176.870 0.065 0.000 1.077 8 L CA 2.286 57.267 54.840 0.235 0.000 0.747 8 L CB -0.527 41.668 42.059 0.227 0.000 0.896 8 L HN 0.352 nan 8.230 nan 0.000 0.432 9 K N -0.915 119.526 120.400 0.068 0.000 2.057 9 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 9 K C 2.207 178.814 176.600 0.012 0.000 1.049 9 K CA 1.557 57.861 56.287 0.029 0.000 0.931 9 K CB -0.214 32.306 32.500 0.034 0.000 0.714 9 K HN 0.337 nan 8.250 nan 0.000 0.440 10 R N 0.502 121.019 120.500 0.029 0.000 2.081 10 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 10 R C 2.329 178.610 176.300 -0.031 0.000 1.131 10 R CA 1.120 57.227 56.100 0.012 0.000 0.960 10 R CB -0.439 29.885 30.300 0.040 0.000 0.856 10 R HN 0.023 nan 8.270 nan 0.000 0.436 11 V N 1.071 120.936 119.914 -0.082 0.000 2.295 11 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 11 V C 2.278 178.305 176.094 -0.111 0.000 1.049 11 V CA 1.792 63.991 62.300 -0.168 0.000 1.024 11 V CB -0.433 31.150 31.823 -0.400 0.000 0.648 11 V HN 0.319 nan 8.190 nan 0.000 0.447 12 R N -0.370 120.079 120.500 -0.084 0.000 2.115 12 R HA -0.104 4.235 4.340 -0.000 0.000 0.226 12 R C 2.228 178.506 176.300 -0.038 0.000 1.100 12 R CA 1.285 57.350 56.100 -0.058 0.000 0.980 12 R CB -0.174 30.094 30.300 -0.054 0.000 0.875 12 R HN 0.640 nan 8.270 nan 0.000 0.445 13 E N 0.239 120.421 120.200 -0.029 0.000 2.076 13 E HA -0.083 4.266 4.350 -0.000 0.000 0.190 13 E C 1.951 178.541 176.600 -0.017 0.000 0.979 13 E CA 0.719 57.109 56.400 -0.018 0.000 0.807 13 E CB 0.111 29.805 29.700 -0.009 0.000 0.761 13 E HN 0.254 nan 8.360 nan 0.000 0.454 14 R N 0.301 120.788 120.500 -0.022 0.000 2.210 14 R HA 0.138 4.478 4.340 -0.000 0.000 0.203 14 R C 0.040 176.326 176.300 -0.024 0.000 1.010 14 R CA -0.013 56.076 56.100 -0.020 0.000 1.008 14 R CB 0.210 30.499 30.300 -0.018 0.000 0.923 14 R HN -0.019 nan 8.270 nan 0.000 0.469 15 R N 0.959 121.439 120.500 -0.034 0.000 3.127 15 R HA -0.098 4.241 4.340 -0.000 0.000 0.247 15 R C -2.410 173.873 176.300 -0.027 0.000 0.896 15 R CA 0.354 56.435 56.100 -0.031 0.000 0.624 15 R CB -1.909 28.381 30.300 -0.017 0.000 1.154 15 R HN 0.354 nan 8.270 nan 0.000 0.474 16 P HA 0.023 nan 4.420 nan 0.000 0.269 16 P C 0.056 177.349 177.300 -0.012 0.000 1.209 16 P CA -0.488 62.598 63.100 -0.023 0.000 0.776 16 P CB 0.675 32.356 31.700 -0.032 0.000 0.876 17 L N 4.174 125.397 121.223 0.000 0.000 2.260 17 L HA 0.269 4.609 4.340 -0.000 0.000 0.289 17 L C -0.729 176.159 176.870 0.031 0.000 1.057 17 L CA -0.369 54.478 54.840 0.011 0.000 0.811 17 L CB 0.768 42.831 42.059 0.006 0.000 1.184 17 L HN 0.063 nan 8.230 nan 0.000 0.429 18 V N 5.667 125.607 119.914 0.043 0.000 2.334 18 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 18 V C 0.012 176.179 176.094 0.123 0.000 1.016 18 V CA -0.618 61.721 62.300 0.066 0.000 0.832 18 V CB 0.797 32.645 31.823 0.041 0.000 0.999 18 V HN 0.781 nan 8.190 nan 0.000 0.439 19 H N 6.223 125.302 119.070 0.014 0.000 2.742 19 H HA 0.303 4.859 4.556 -0.000 0.000 0.302 19 H C -0.324 175.022 175.328 0.030 0.000 1.069 19 H CA -0.420 55.641 56.048 0.022 0.000 1.446 19 H CB 0.556 30.328 29.762 0.015 0.000 1.462 19 H HN 0.666 nan 8.280 nan 0.000 0.499 20 N N 6.581 125.408 118.700 0.212 0.000 2.392 20 N HA 0.223 4.963 4.740 -0.000 0.000 0.283 20 N C -0.733 174.809 175.510 0.054 0.000 1.003 20 N CA -0.528 52.550 53.050 0.047 0.000 0.892 20 N CB 2.122 40.656 38.487 0.079 0.000 1.193 20 N HN 0.558 nan 8.380 nan 0.000 0.487 21 I N 1.673 122.216 120.570 -0.046 0.000 2.460 21 I HA 0.146 4.316 4.170 -0.000 0.000 0.277 21 I C 0.463 176.634 176.117 0.089 0.000 1.057 21 I CA -0.080 61.278 61.300 0.097 0.000 1.179 21 I CB 1.358 39.358 38.000 -0.000 0.000 1.329 21 I HN 0.373 nan 8.210 nan 0.000 0.478 22 T N 3.565 118.169 114.554 0.084 0.000 2.718 22 T HA 0.431 4.781 4.350 -0.000 0.000 0.267 22 T C -0.574 173.895 174.700 -0.385 0.000 0.957 22 T CA -0.629 61.410 62.100 -0.102 0.000 1.025 22 T CB 1.444 70.276 68.868 -0.060 0.000 1.355 22 T HN 0.662 nan 8.240 nan 0.000 0.572 23 N N -0.207 118.263 118.700 -0.383 0.000 2.495 23 N HA 0.309 5.049 4.740 -0.000 0.000 0.280 23 N C 0.401 175.640 175.510 -0.453 0.000 1.168 23 N CA -0.439 52.260 53.050 -0.585 0.000 0.978 23 N CB 0.110 38.381 38.487 -0.360 0.000 1.191 23 N HN 0.405 nan 8.380 nan 0.000 0.497 24 F N 0.261 120.048 119.950 -0.272 0.000 2.250 24 F HA -0.067 4.459 4.527 -0.000 0.000 0.301 24 F C 1.958 177.708 175.800 -0.083 0.000 1.077 24 F CA 0.500 58.398 58.000 -0.170 0.000 1.348 24 F CB -0.537 38.358 39.000 -0.174 0.000 1.040 24 F HN 0.331 nan 8.300 nan 0.000 0.509 25 V N -0.327 119.632 119.914 0.075 0.000 2.719 25 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 25 V C 1.868 177.994 176.094 0.052 0.000 1.065 25 V CA 1.482 63.818 62.300 0.060 0.000 1.086 25 V CB -0.458 31.384 31.823 0.031 0.000 0.700 25 V HN 0.332 nan 8.190 nan 0.000 0.467 26 V N -4.489 115.438 119.914 0.022 0.000 3.319 26 V HA 0.204 4.324 4.120 -0.000 0.000 0.317 26 V C 1.801 177.926 176.094 0.051 0.000 1.411 26 V CA 0.151 62.474 62.300 0.039 0.000 1.112 26 V CB 0.263 32.090 31.823 0.006 0.000 1.031 26 V HN 0.205 nan 8.190 nan 0.000 0.448 27 M N 1.413 121.046 119.600 0.055 0.000 2.082 27 M HA -0.186 4.294 4.480 -0.000 0.000 0.258 27 M C 2.251 178.599 176.300 0.079 0.000 1.071 27 M CA 2.448 57.791 55.300 0.072 0.000 1.103 27 M CB -1.305 31.360 32.600 0.108 0.000 1.307 27 M HN 0.711 nan 8.290 nan 0.000 0.409 28 N N -0.722 118.025 118.700 0.078 0.000 2.171 28 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 28 N C 1.626 177.177 175.510 0.068 0.000 1.021 28 N CA 1.693 54.776 53.050 0.055 0.000 0.854 28 N CB 0.079 38.590 38.487 0.039 0.000 0.994 28 N HN 0.249 nan 8.380 nan 0.000 0.426 29 T N 0.010 114.644 114.554 0.133 0.000 2.684 29 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 29 T C 1.856 176.714 174.700 0.263 0.000 1.036 29 T CA 2.438 64.692 62.100 0.258 0.000 1.148 29 T CB -0.549 68.490 68.868 0.284 0.000 0.863 29 T HN 0.633 nan 8.240 nan 0.000 0.436 30 T N 0.020 114.667 114.554 0.155 0.000 2.951 30 T HA 0.214 4.563 4.350 -0.000 0.000 0.268 30 T C 2.161 176.930 174.700 0.115 0.000 1.073 30 T CA 1.028 63.201 62.100 0.122 0.000 1.134 30 T CB -0.416 68.487 68.868 0.058 0.000 0.884 30 T HN 0.305 nan 8.240 nan 0.000 0.479 31 A N 2.633 125.509 122.820 0.094 0.000 1.873 31 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 31 A C 2.420 180.041 177.584 0.063 0.000 1.186 31 A CA 1.437 53.515 52.037 0.068 0.000 0.616 31 A CB -0.739 18.290 19.000 0.049 0.000 0.823 31 A HN 0.476 nan 8.150 nan 0.000 0.442 32 N N 0.247 118.976 118.700 0.048 0.000 2.331 32 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 32 N C 1.813 177.438 175.510 0.192 0.000 1.019 32 N CA 1.260 54.303 53.050 -0.012 0.000 0.881 32 N CB -0.412 37.880 38.487 -0.324 0.000 0.972 32 N HN 0.473 nan 8.380 nan 0.000 0.435 33 A N 1.040 124.068 122.820 0.347 0.000 1.898 33 A HA -0.022 4.297 4.320 -0.000 0.000 0.216 33 A C 2.369 180.079 177.584 0.209 0.000 1.181 33 A CA 0.777 53.032 52.037 0.363 0.000 0.620 33 A CB -0.653 18.512 19.000 0.275 0.000 0.819 33 A HN 0.185 nan 8.150 nan 0.000 0.442 34 L N -0.625 120.681 121.223 0.139 0.000 2.046 34 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 34 L C 2.571 179.485 176.870 0.073 0.000 1.077 34 L CA 1.049 55.939 54.840 0.084 0.000 0.747 34 L CB -0.434 41.660 42.059 0.057 0.000 0.896 34 L HN 0.380 nan 8.230 nan 0.000 0.432 35 L N -0.736 120.531 121.223 0.074 0.000 2.046 35 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 35 L C 2.835 179.764 176.870 0.097 0.000 1.077 35 L CA 1.138 56.013 54.840 0.057 0.000 0.747 35 L CB -0.700 41.371 42.059 0.021 0.000 0.896 35 L HN 0.251 nan 8.230 nan 0.000 0.432 36 A N -0.088 122.815 122.820 0.137 0.000 1.902 36 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 36 A C 2.206 179.927 177.584 0.228 0.000 1.181 36 A CA 1.613 53.775 52.037 0.207 0.000 0.623 36 A CB -0.647 18.502 19.000 0.248 0.000 0.818 36 A HN 0.337 nan 8.150 nan 0.000 0.443 37 L N -1.339 119.976 121.223 0.153 0.000 2.141 37 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 37 L C 1.596 178.482 176.870 0.028 0.000 1.094 37 L CA 2.285 57.180 54.840 0.091 0.000 0.763 37 L CB -0.074 42.018 42.059 0.055 0.000 0.908 37 L HN 0.699 nan 8.230 nan 0.000 0.437 38 G N -2.662 106.159 108.800 0.035 0.000 2.234 38 G HA2 0.045 4.005 3.960 -0.000 0.000 0.153 38 G HA3 0.045 4.005 3.960 -0.000 0.000 0.153 38 G C 0.235 175.122 174.900 -0.022 0.000 1.013 38 G CA -0.001 45.102 45.100 0.005 0.000 0.712 38 G HN 0.737 nan 8.290 nan 0.000 0.491 39 A N -0.180 122.626 122.820 -0.024 0.000 2.326 39 A HA 0.935 5.255 4.320 -0.000 0.000 0.303 39 A C 0.286 177.869 177.584 -0.002 0.000 1.164 39 A CA 0.092 52.111 52.037 -0.031 0.000 0.929 39 A CB 1.233 20.201 19.000 -0.052 0.000 1.363 39 A HN 0.935 nan 8.150 nan 0.000 0.498 40 S N 1.802 117.502 115.700 0.000 0.000 2.519 40 S HA 0.658 5.128 4.470 -0.000 0.000 0.309 40 S C -2.815 171.798 174.600 0.021 0.000 1.100 40 S CA -0.923 57.283 58.200 0.010 0.000 1.059 40 S CB 1.787 64.990 63.200 0.004 0.000 1.008 40 S HN 0.614 nan 8.310 nan 0.000 0.478 41 P HA 0.572 nan 4.420 nan 0.000 0.287 41 P C -1.306 176.023 177.300 0.048 0.000 1.279 41 P CA -0.767 62.362 63.100 0.047 0.000 0.867 41 P CB 1.751 33.482 31.700 0.053 0.000 1.127 42 V N 3.157 123.115 119.914 0.074 0.000 2.697 42 V HA 0.422 4.542 4.120 -0.000 0.000 0.300 42 V C -1.337 174.842 176.094 0.141 0.000 1.115 42 V CA -0.625 61.712 62.300 0.063 0.000 0.912 42 V CB 1.674 33.495 31.823 -0.004 0.000 1.024 42 V HN 0.343 nan 8.190 nan 0.000 0.431 43 M N 6.222 125.907 119.600 0.140 0.000 2.088 43 M HA 0.880 5.360 4.480 -0.000 0.000 0.346 43 M C -0.139 176.292 176.300 0.217 0.000 1.111 43 M CA 0.073 55.502 55.300 0.214 0.000 1.017 43 M CB 1.373 34.088 32.600 0.192 0.000 1.568 43 M HN 0.928 nan 8.290 nan 0.000 0.445 44 A N 2.149 125.149 122.820 0.300 0.000 2.547 44 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 44 A C -0.336 177.422 177.584 0.290 0.000 1.056 44 A CA -0.630 51.531 52.037 0.207 0.000 0.688 44 A CB 0.910 19.896 19.000 -0.023 0.000 1.282 44 A HN 0.969 nan 8.150 nan 0.000 0.400 45 H N 0.154 119.193 119.070 -0.052 0.000 3.794 45 H HA 0.431 4.987 4.556 -0.000 0.000 0.258 45 H C 0.587 175.768 175.328 -0.245 0.000 1.120 45 H CA 0.600 56.508 56.048 -0.234 0.000 1.166 45 H CB -0.532 28.766 29.762 -0.772 0.000 1.517 45 H HN 0.989 nan 8.280 nan 0.000 0.615 46 A N 2.351 124.718 122.820 -0.755 0.000 2.548 46 A HA 0.002 4.322 4.320 -0.000 0.000 0.247 46 A C 1.078 178.520 177.584 -0.237 0.000 1.067 46 A CA 0.193 51.932 52.037 -0.497 0.000 0.757 46 A CB 0.038 18.795 19.000 -0.404 0.000 0.996 46 A HN 0.538 nan 8.150 nan 0.000 0.504 47 E N 1.563 121.659 120.200 -0.172 0.000 2.265 47 E HA -0.197 4.152 4.350 -0.000 0.000 0.196 47 E C 1.093 177.644 176.600 -0.082 0.000 0.996 47 E CA 1.560 57.901 56.400 -0.098 0.000 0.832 47 E CB 0.051 29.708 29.700 -0.072 0.000 0.756 47 E HN 0.862 nan 8.360 nan 0.000 0.491 48 E N 0.379 120.520 120.200 -0.098 0.000 2.418 48 E HA -0.158 4.191 4.350 -0.000 0.000 0.197 48 E C 1.201 177.756 176.600 -0.074 0.000 1.026 48 E CA 1.048 57.402 56.400 -0.076 0.000 0.862 48 E CB 0.105 29.759 29.700 -0.076 0.000 0.799 48 E HN 0.437 nan 8.360 nan 0.000 0.518 49 E N -0.778 119.368 120.200 -0.090 0.000 2.676 49 E HA 0.107 4.457 4.350 -0.000 0.000 0.225 49 E C 1.278 177.834 176.600 -0.073 0.000 0.944 49 E CA -0.109 56.241 56.400 -0.083 0.000 1.156 49 E CB -0.267 29.372 29.700 -0.101 0.000 1.117 49 E HN 0.098 nan 8.360 nan 0.000 0.523 50 L N 1.410 122.603 121.223 -0.049 0.000 2.012 50 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 50 L C 2.714 179.590 176.870 0.010 0.000 1.073 50 L CA 2.270 57.115 54.840 0.008 0.000 0.748 50 L CB -0.373 41.699 42.059 0.021 0.000 0.891 50 L HN 0.306 nan 8.230 nan 0.000 0.431 51 E N 0.404 120.600 120.200 -0.008 0.000 2.051 51 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 51 E C 2.011 178.601 176.600 -0.016 0.000 0.991 51 E CA 1.587 57.984 56.400 -0.005 0.000 0.799 51 E CB 0.041 29.735 29.700 -0.010 0.000 0.748 51 E HN 0.451 nan 8.360 nan 0.000 0.449 52 E N -0.384 119.795 120.200 -0.034 0.000 2.110 52 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 52 E C 1.953 178.514 176.600 -0.065 0.000 0.988 52 E CA 1.194 57.568 56.400 -0.044 0.000 0.804 52 E CB -0.079 29.592 29.700 -0.049 0.000 0.745 52 E HN 0.263 nan 8.360 nan 0.000 0.458 53 M N 0.390 119.928 119.600 -0.103 0.000 2.156 53 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 53 M C 1.848 178.064 176.300 -0.139 0.000 1.067 53 M CA 1.346 56.527 55.300 -0.198 0.000 1.131 53 M CB 0.072 32.436 32.600 -0.395 0.000 1.368 53 M HN 0.036 nan 8.290 nan 0.000 0.416 54 I N -1.042 119.521 120.570 -0.013 0.000 2.493 54 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 54 I C 2.186 178.326 176.117 0.039 0.000 1.160 54 I CA 0.894 62.255 61.300 0.100 0.000 1.445 54 I CB -0.411 37.667 38.000 0.131 0.000 1.086 54 I HN 0.258 nan 8.210 nan 0.000 0.433 55 R N 0.071 120.575 120.500 0.007 0.000 2.092 55 R HA -0.124 4.215 4.340 -0.000 0.000 0.231 55 R C 2.183 178.479 176.300 -0.006 0.000 1.119 55 R CA 1.043 57.143 56.100 0.000 0.000 0.970 55 R CB -0.220 30.075 30.300 -0.009 0.000 0.864 55 R HN 0.192 nan 8.270 nan 0.000 0.440 56 L N 0.632 121.842 121.223 -0.021 0.000 2.109 56 L HA 0.074 4.413 4.340 -0.000 0.000 0.207 56 L C 0.890 177.752 176.870 -0.012 0.000 1.086 56 L CA 1.000 55.824 54.840 -0.025 0.000 0.760 56 L CB -0.642 41.387 42.059 -0.049 0.000 0.910 56 L HN 0.056 nan 8.230 nan 0.000 0.437 57 A N -0.972 121.848 122.820 -0.000 0.000 2.346 57 A HA 0.137 4.457 4.320 -0.000 0.000 0.252 57 A C 0.754 178.357 177.584 0.032 0.000 1.089 57 A CA 0.090 52.145 52.037 0.030 0.000 0.797 57 A CB 0.044 19.098 19.000 0.091 0.000 1.047 57 A HN 0.358 nan 8.150 nan 0.000 0.494 58 D N -0.496 119.924 120.400 0.033 0.000 2.417 58 D HA 0.408 5.047 4.640 -0.000 0.000 0.207 58 D C 0.258 176.576 176.300 0.030 0.000 1.075 58 D CA 1.354 55.369 54.000 0.024 0.000 0.851 58 D CB 0.658 41.466 40.800 0.013 0.000 0.976 58 D HN 0.729 nan 8.370 nan 0.000 0.505 59 A N 0.112 122.957 122.820 0.043 0.000 2.608 59 A HA 0.546 4.866 4.320 -0.000 0.000 0.292 59 A C -1.550 176.062 177.584 0.048 0.000 1.066 59 A CA -0.539 51.520 52.037 0.037 0.000 0.676 59 A CB 1.495 20.513 19.000 0.030 0.000 1.277 59 A HN -0.118 nan 8.150 nan 0.000 0.413 60 V N 0.970 120.892 119.914 0.014 0.000 2.531 60 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 60 V C -0.617 175.441 176.094 -0.060 0.000 1.034 60 V CA -0.589 61.688 62.300 -0.038 0.000 0.865 60 V CB 1.644 33.425 31.823 -0.071 0.000 0.995 60 V HN 0.758 nan 8.190 nan 0.000 0.424 61 V N 6.316 126.181 119.914 -0.081 0.000 2.384 61 V HA 0.527 4.647 4.120 -0.000 0.000 0.287 61 V C -0.252 175.786 176.094 -0.093 0.000 1.020 61 V CA -0.359 61.903 62.300 -0.065 0.000 0.850 61 V CB 1.707 33.511 31.823 -0.032 0.000 0.987 61 V HN 0.683 nan 8.190 nan 0.000 0.436 62 I N 5.048 125.567 120.570 -0.085 0.000 2.378 62 I HA 0.468 4.637 4.170 -0.000 0.000 0.291 62 I C -0.252 175.815 176.117 -0.083 0.000 0.992 62 I CA -0.296 60.954 61.300 -0.083 0.000 1.154 62 I CB 1.625 39.575 38.000 -0.083 0.000 1.315 62 I HN 0.527 nan 8.210 nan 0.000 0.448 63 N N 7.469 126.117 118.700 -0.086 0.000 2.461 63 N HA 0.317 5.056 4.740 -0.000 0.000 0.284 63 N C -0.002 175.424 175.510 -0.141 0.000 1.049 63 N CA -0.523 52.461 53.050 -0.109 0.000 0.889 63 N CB 1.826 40.249 38.487 -0.107 0.000 1.365 63 N HN 0.690 nan 8.380 nan 0.000 0.499 64 I N 0.887 121.371 120.570 -0.144 0.000 3.806 64 I HA 0.345 4.514 4.170 -0.000 0.000 0.321 64 I C 1.527 177.535 176.117 -0.182 0.000 1.315 64 I CA -0.331 60.867 61.300 -0.170 0.000 1.148 64 I CB -0.150 37.743 38.000 -0.177 0.000 1.028 64 I HN 0.413 nan 8.210 nan 0.000 0.415 65 G N 2.321 111.014 108.800 -0.179 0.000 2.503 65 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.221 65 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.221 65 G C 1.156 175.961 174.900 -0.159 0.000 1.131 65 G CA 1.626 46.635 45.100 -0.152 0.000 0.756 65 G HN 0.610 nan 8.290 nan 0.000 0.572 66 T N -1.357 113.033 114.554 -0.273 0.000 3.584 66 T HA 0.528 4.878 4.350 -0.000 0.000 0.259 66 T C 0.144 174.645 174.700 -0.332 0.000 1.009 66 T CA -0.879 61.073 62.100 -0.247 0.000 1.103 66 T CB 0.051 68.768 68.868 -0.251 0.000 1.099 66 T HN 0.234 nan 8.240 nan 0.000 0.539 67 L N -0.112 120.985 121.223 -0.209 0.000 2.472 67 L HA 0.932 5.272 4.340 -0.000 0.000 0.260 67 L C -0.137 176.828 176.870 0.159 0.000 1.209 67 L CA -0.632 54.148 54.840 -0.101 0.000 0.817 67 L CB -0.622 41.376 42.059 -0.103 0.000 1.106 67 L HN 0.487 nan 8.230 nan 0.000 0.479 68 D N -1.882 118.701 120.400 0.305 0.000 2.677 68 D HA 0.336 4.976 4.640 -0.000 0.000 0.298 68 D C 0.597 177.171 176.300 0.456 0.000 1.250 68 D CA -0.030 54.215 54.000 0.410 0.000 0.888 68 D CB 0.343 41.319 40.800 0.293 0.000 1.397 68 D HN 0.552 nan 8.370 nan 0.000 0.461 69 S N -1.020 114.887 115.700 0.345 0.000 2.383 69 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 69 S C 2.031 176.769 174.600 0.229 0.000 1.030 69 S CA 1.374 59.743 58.200 0.282 0.000 1.002 69 S CB -1.320 61.972 63.200 0.153 0.000 0.829 69 S HN 0.716 nan 8.310 nan 0.000 0.467 70 G N 0.278 109.219 108.800 0.236 0.000 2.404 70 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 70 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 70 G C 1.038 176.012 174.900 0.123 0.000 1.174 70 G CA 0.665 45.861 45.100 0.160 0.000 0.780 70 G HN 0.630 nan 8.290 nan 0.000 0.537 71 W N 0.538 121.889 121.300 0.084 0.000 2.402 71 W HA 0.163 4.823 4.660 -0.000 0.000 0.286 71 W C 2.729 179.255 176.519 0.012 0.000 1.221 71 W CA 0.740 58.105 57.345 0.034 0.000 1.257 71 W CB -0.153 29.279 29.460 -0.047 0.000 1.120 71 W HN 0.084 nan 8.180 nan 0.000 0.551 72 R N 0.911 121.549 120.500 0.229 0.000 2.081 72 R HA -0.180 4.159 4.340 -0.000 0.000 0.235 72 R C 2.288 178.630 176.300 0.070 0.000 1.131 72 R CA 1.743 57.905 56.100 0.104 0.000 0.960 72 R CB -0.425 29.942 30.300 0.111 0.000 0.856 72 R HN 0.105 nan 8.270 nan 0.000 0.436 73 R N -0.124 120.423 120.500 0.078 0.000 2.083 73 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 73 R C 2.232 178.540 176.300 0.013 0.000 1.137 73 R CA 2.101 58.225 56.100 0.040 0.000 0.951 73 R CB -0.152 30.170 30.300 0.036 0.000 0.851 73 R HN 0.182 nan 8.270 nan 0.000 0.434 74 S N 0.374 116.073 115.700 -0.002 0.000 2.368 74 S HA -0.135 4.334 4.470 -0.000 0.000 0.225 74 S C 1.871 176.468 174.600 -0.005 0.000 1.030 74 S CA 1.544 59.727 58.200 -0.028 0.000 0.999 74 S CB -0.100 63.046 63.200 -0.091 0.000 0.844 74 S HN 0.312 nan 8.310 nan 0.000 0.459 75 M N 0.532 120.143 119.600 0.019 0.000 2.132 75 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 75 M C 2.102 178.391 176.300 -0.017 0.000 1.065 75 M CA 1.109 56.410 55.300 0.001 0.000 1.122 75 M CB -0.517 32.089 32.600 0.009 0.000 1.365 75 M HN 0.140 nan 8.290 nan 0.000 0.411 76 V N 0.248 120.156 119.914 -0.010 0.000 2.358 76 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 76 V C 2.349 178.437 176.094 -0.009 0.000 1.047 76 V CA 1.695 63.988 62.300 -0.013 0.000 1.035 76 V CB -0.608 31.212 31.823 -0.004 0.000 0.658 76 V HN 0.364 nan 8.190 nan 0.000 0.452 77 K N 1.164 121.561 120.400 -0.005 0.000 2.057 77 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 77 K C 2.069 178.667 176.600 -0.004 0.000 1.050 77 K CA 1.705 57.990 56.287 -0.004 0.000 0.935 77 K CB -0.727 31.769 32.500 -0.006 0.000 0.715 77 K HN 0.371 nan 8.250 nan 0.000 0.439 78 A N -0.276 122.540 122.820 -0.007 0.000 1.902 78 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 78 A C 2.240 179.816 177.584 -0.014 0.000 1.181 78 A CA 2.295 54.328 52.037 -0.007 0.000 0.623 78 A CB -1.163 17.815 19.000 -0.037 0.000 0.818 78 A HN 0.446 nan 8.150 nan 0.000 0.443 79 T N 0.141 114.681 114.554 -0.023 0.000 2.746 79 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 79 T C 1.731 176.424 174.700 -0.011 0.000 1.039 79 T CA 1.703 63.789 62.100 -0.023 0.000 1.142 79 T CB -0.268 68.583 68.868 -0.030 0.000 0.866 79 T HN 0.688 nan 8.240 nan 0.000 0.444 80 E N 0.551 120.747 120.200 -0.007 0.000 2.072 80 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 80 E C 2.196 178.798 176.600 0.002 0.000 0.985 80 E CA 0.821 57.220 56.400 -0.002 0.000 0.801 80 E CB -0.237 29.462 29.700 -0.001 0.000 0.750 80 E HN 0.470 nan 8.360 nan 0.000 0.452 81 I N 1.322 121.895 120.570 0.004 0.000 2.202 81 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 81 I C 2.614 178.739 176.117 0.013 0.000 1.091 81 I CA 0.952 62.258 61.300 0.010 0.000 1.368 81 I CB -0.348 37.662 38.000 0.017 0.000 1.058 81 I HN 0.074 nan 8.210 nan 0.000 0.410 82 A N 0.965 123.793 122.820 0.013 0.000 1.908 82 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 82 A C 2.076 179.665 177.584 0.009 0.000 1.181 82 A CA 1.935 53.981 52.037 0.014 0.000 0.627 82 A CB -0.684 18.320 19.000 0.007 0.000 0.818 82 A HN 0.417 nan 8.150 nan 0.000 0.445 83 N N -0.035 118.667 118.700 0.004 0.000 2.188 83 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 83 N C 1.632 177.146 175.510 0.006 0.000 1.018 83 N CA 1.472 54.524 53.050 0.004 0.000 0.858 83 N CB -0.375 38.113 38.487 0.002 0.000 0.989 83 N HN 0.672 nan 8.380 nan 0.000 0.426 84 E N 0.490 120.693 120.200 0.006 0.000 2.110 84 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 84 E C 1.739 178.343 176.600 0.006 0.000 0.988 84 E CA 0.662 57.065 56.400 0.005 0.000 0.804 84 E CB -0.055 29.648 29.700 0.005 0.000 0.745 84 E HN 0.327 nan 8.360 nan 0.000 0.458 85 L N -0.613 120.615 121.223 0.008 0.000 2.418 85 L HA 0.117 4.456 4.340 -0.000 0.000 0.218 85 L C 1.388 178.264 176.870 0.009 0.000 1.125 85 L CA 0.446 55.291 54.840 0.009 0.000 0.835 85 L CB 0.058 42.124 42.059 0.012 0.000 0.953 85 L HN 0.299 nan 8.230 nan 0.000 0.454 86 G N 0.212 109.017 108.800 0.009 0.000 2.137 86 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.237 86 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.237 86 G C -0.011 174.895 174.900 0.011 0.000 1.002 86 G CA -0.292 44.814 45.100 0.009 0.000 0.702 86 G HN 0.100 nan 8.290 nan 0.000 0.515 87 K N 1.331 121.739 120.400 0.014 0.000 2.258 87 K HA 0.384 4.704 4.320 -0.000 0.000 0.284 87 K C -1.988 174.620 176.600 0.014 0.000 1.051 87 K CA -2.078 54.219 56.287 0.018 0.000 0.923 87 K CB 1.551 34.067 32.500 0.026 0.000 1.046 87 K HN 0.245 nan 8.250 nan 0.000 0.474 88 P HA 0.124 nan 4.420 nan 0.000 0.268 88 P C -0.331 176.971 177.300 0.004 0.000 1.205 88 P CA 0.122 63.228 63.100 0.011 0.000 0.771 88 P CB 0.604 32.314 31.700 0.017 0.000 0.858 89 I N 2.459 123.026 120.570 -0.005 0.000 2.433 89 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 89 I C -0.089 176.014 176.117 -0.024 0.000 1.001 89 I CA -1.146 60.142 61.300 -0.020 0.000 1.119 89 I CB 2.234 40.217 38.000 -0.029 0.000 1.289 89 I HN 0.014 nan 8.210 nan 0.000 0.438 90 V N 6.655 126.550 119.914 -0.031 0.000 2.448 90 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 90 V C -0.519 175.542 176.094 -0.055 0.000 1.025 90 V CA -0.649 61.631 62.300 -0.034 0.000 0.859 90 V CB 1.915 33.726 31.823 -0.020 0.000 0.988 90 V HN 0.424 nan 8.190 nan 0.000 0.431 91 L N 4.235 125.417 121.223 -0.068 0.000 2.333 91 L HA 0.692 5.032 4.340 -0.000 0.000 0.280 91 L C -0.669 176.145 176.870 -0.092 0.000 1.004 91 L CA 0.173 54.959 54.840 -0.090 0.000 0.820 91 L CB 1.690 43.680 42.059 -0.115 0.000 1.247 91 L HN 0.638 nan 8.230 nan 0.000 0.416 92 D N 6.800 127.144 120.400 -0.092 0.000 2.461 92 D HA 0.351 4.991 4.640 -0.000 0.000 0.240 92 D C -2.377 173.862 176.300 -0.101 0.000 1.094 92 D CA -1.753 52.193 54.000 -0.089 0.000 0.868 92 D CB 2.018 42.769 40.800 -0.082 0.000 1.062 92 D HN 0.380 nan 8.370 nan 0.000 0.530 93 P HA 0.023 nan 4.420 nan 0.000 0.228 93 P C 0.091 177.335 177.300 -0.094 0.000 1.748 93 P CA -0.318 62.712 63.100 -0.116 0.000 0.909 93 P CB -0.142 31.478 31.700 -0.133 0.000 1.882 94 V N 1.302 121.162 119.914 -0.089 0.000 2.506 94 V HA 0.087 4.206 4.120 -0.000 0.000 0.296 94 V C 1.879 177.936 176.094 -0.062 0.000 1.004 94 V CA 1.782 64.039 62.300 -0.071 0.000 1.150 94 V CB -0.892 30.885 31.823 -0.077 0.000 0.911 94 V HN 0.726 nan 8.190 nan 0.000 0.476 95 G N 3.641 112.417 108.800 -0.039 0.000 2.176 95 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.253 95 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.253 95 G C 0.448 175.332 174.900 -0.025 0.000 0.979 95 G CA 0.140 45.225 45.100 -0.024 0.000 0.641 95 G HN 1.659 nan 8.290 nan 0.000 0.530 96 A N -0.303 122.490 122.820 -0.044 0.000 2.540 96 A HA 0.612 4.932 4.320 -0.000 0.000 0.239 96 A C 2.097 179.670 177.584 -0.019 0.000 1.061 96 A CA 2.208 54.218 52.037 -0.045 0.000 0.758 96 A CB -0.043 18.915 19.000 -0.069 0.000 0.991 96 A HN 2.413 nan 8.150 nan 0.000 0.502 97 G N 0.740 109.537 108.800 -0.005 0.000 2.258 97 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.233 97 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.233 97 G C 1.226 176.138 174.900 0.020 0.000 1.006 97 G CA 1.084 46.190 45.100 0.009 0.000 0.620 97 G HN 1.932 nan 8.290 nan 0.000 0.511 98 A N -0.358 122.473 122.820 0.018 0.000 1.935 98 A HA 0.555 4.875 4.320 -0.000 0.000 0.214 98 A C 1.476 179.082 177.584 0.036 0.000 1.178 98 A CA 2.502 54.555 52.037 0.026 0.000 0.640 98 A CB -0.153 18.860 19.000 0.022 0.000 0.825 98 A HN 1.956 nan 8.150 nan 0.000 0.447 99 T N -4.334 110.247 114.554 0.045 0.000 2.916 99 T HA 0.481 4.831 4.350 -0.000 0.000 0.305 99 T C 0.146 174.894 174.700 0.081 0.000 1.119 99 T CA -0.604 61.539 62.100 0.072 0.000 1.008 99 T CB 1.781 70.715 68.868 0.111 0.000 1.129 99 T HN 0.147 nan 8.240 nan 0.000 0.480 100 K N 0.322 120.779 120.400 0.094 0.000 2.097 100 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 100 K C 1.541 178.229 176.600 0.146 0.000 1.049 100 K CA 1.050 57.393 56.287 0.095 0.000 0.933 100 K CB -0.354 32.198 32.500 0.086 0.000 0.717 100 K HN 0.515 nan 8.250 nan 0.000 0.442 101 F N 2.500 122.451 119.950 0.002 0.000 2.095 101 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 101 F C 1.992 177.790 175.800 -0.005 0.000 1.104 101 F CA 1.541 59.542 58.000 0.003 0.000 1.232 101 F CB -0.130 38.874 39.000 0.005 0.000 0.987 101 F HN -0.121 nan 8.300 nan 0.000 0.475 102 R N -0.973 119.492 120.500 -0.059 0.000 2.090 102 R HA -0.082 4.257 4.340 -0.000 0.000 0.228 102 R C 2.098 178.316 176.300 -0.137 0.000 1.110 102 R CA 1.750 57.741 56.100 -0.182 0.000 0.973 102 R CB -0.868 29.379 30.300 -0.088 0.000 0.869 102 R HN 0.246 nan 8.270 nan 0.000 0.440 103 T N 0.802 115.321 114.554 -0.059 0.000 2.737 103 T HA -0.150 4.199 4.350 -0.000 0.000 0.265 103 T C 1.769 176.437 174.700 -0.053 0.000 1.038 103 T CA 1.300 63.372 62.100 -0.046 0.000 1.144 103 T CB -0.149 68.716 68.868 -0.005 0.000 0.866 103 T HN 0.285 nan 8.240 nan 0.000 0.434 104 R N 0.743 121.225 120.500 -0.031 0.000 2.080 104 R HA -0.090 4.250 4.340 -0.000 0.000 0.236 104 R C 2.296 178.554 176.300 -0.071 0.000 1.137 104 R CA 1.420 57.509 56.100 -0.017 0.000 0.943 104 R CB -0.610 29.718 30.300 0.047 0.000 0.846 104 R HN 0.221 nan 8.270 nan 0.000 0.431 105 V N 0.587 120.403 119.914 -0.163 0.000 2.407 105 V HA -0.208 3.911 4.120 -0.000 0.000 0.248 105 V C 2.300 178.298 176.094 -0.159 0.000 1.055 105 V CA 2.053 64.235 62.300 -0.197 0.000 1.049 105 V CB -0.307 31.293 31.823 -0.371 0.000 0.662 105 V HN 0.392 nan 8.190 nan 0.000 0.455 106 S N 0.184 115.784 115.700 -0.167 0.000 2.356 106 S HA -0.108 4.361 4.470 -0.000 0.000 0.223 106 S C 1.903 176.399 174.600 -0.174 0.000 1.032 106 S CA 1.492 59.588 58.200 -0.172 0.000 1.005 106 S CB -0.354 62.739 63.200 -0.178 0.000 0.867 106 S HN 0.478 nan 8.310 nan 0.000 0.449 107 L N 1.120 122.268 121.223 -0.126 0.000 2.141 107 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 107 L C 2.665 179.507 176.870 -0.047 0.000 1.094 107 L CA 1.180 55.972 54.840 -0.080 0.000 0.763 107 L CB -0.468 41.592 42.059 0.002 0.000 0.908 107 L HN 0.392 nan 8.230 nan 0.000 0.437 108 E N 0.878 121.048 120.200 -0.050 0.000 2.077 108 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 108 E C 2.301 178.876 176.600 -0.040 0.000 0.989 108 E CA 1.166 57.547 56.400 -0.030 0.000 0.800 108 E CB 0.038 29.720 29.700 -0.031 0.000 0.746 108 E HN 0.467 nan 8.360 nan 0.000 0.452 109 I N 0.648 121.175 120.570 -0.072 0.000 2.286 109 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 109 I C 2.319 178.391 176.117 -0.076 0.000 1.104 109 I CA 0.688 61.944 61.300 -0.073 0.000 1.397 109 I CB -0.110 37.833 38.000 -0.096 0.000 1.072 109 I HN 0.183 nan 8.210 nan 0.000 0.417 110 L N -0.235 120.916 121.223 -0.120 0.000 2.131 110 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 110 L C 2.696 179.568 176.870 0.003 0.000 1.092 110 L CA 1.116 55.879 54.840 -0.129 0.000 0.759 110 L CB -0.471 41.368 42.059 -0.367 0.000 0.903 110 L HN 0.221 nan 8.230 nan 0.000 0.435 111 S N -0.145 115.566 115.700 0.020 0.000 2.383 111 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 111 S C 2.111 176.730 174.600 0.031 0.000 1.026 111 S CA 1.151 59.382 58.200 0.052 0.000 0.981 111 S CB -0.035 63.189 63.200 0.040 0.000 0.818 111 S HN 0.356 nan 8.310 nan 0.000 0.472 112 R N 0.109 120.614 120.500 0.009 0.000 2.153 112 R HA 0.216 4.556 4.340 -0.000 0.000 0.218 112 R C 0.911 177.215 176.300 0.007 0.000 1.072 112 R CA 0.622 56.725 56.100 0.006 0.000 0.990 112 R CB -0.158 30.140 30.300 -0.005 0.000 0.889 112 R HN 0.460 nan 8.270 nan 0.000 0.452 113 G N 0.531 109.334 108.800 0.004 0.000 3.226 113 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.685 113 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.685 113 G C -0.708 174.186 174.900 -0.009 0.000 1.207 113 G CA -0.442 44.663 45.100 0.008 0.000 0.877 113 G HN 0.223 nan 8.290 nan 0.000 0.585 114 V N -1.024 118.883 119.914 -0.012 0.000 3.126 114 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 114 V C 0.398 176.488 176.094 -0.006 0.000 1.138 114 V CA -0.151 62.136 62.300 -0.023 0.000 1.034 114 V CB 2.292 34.083 31.823 -0.053 0.000 1.075 114 V HN 0.588 nan 8.190 nan 0.000 0.442 115 D N 0.194 120.589 120.400 -0.007 0.000 2.338 115 D HA 0.236 4.876 4.640 -0.000 0.000 0.208 115 D C -0.003 176.299 176.300 0.004 0.000 0.997 115 D CA 1.126 55.128 54.000 0.003 0.000 0.880 115 D CB 1.607 42.410 40.800 0.005 0.000 0.980 115 D HN 0.382 nan 8.370 nan 0.000 0.509 116 V N 1.731 121.641 119.914 -0.007 0.000 2.777 116 V HA 0.267 4.386 4.120 -0.000 0.000 0.306 116 V C -1.213 174.862 176.094 -0.031 0.000 1.112 116 V CA -0.898 61.397 62.300 -0.008 0.000 0.917 116 V CB 2.931 34.752 31.823 -0.003 0.000 1.018 116 V HN -0.067 nan 8.190 nan 0.000 0.426 117 L N 4.842 126.046 121.223 -0.031 0.000 2.325 117 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 117 L C -0.569 176.275 176.870 -0.043 0.000 1.004 117 L CA -0.027 54.773 54.840 -0.066 0.000 0.823 117 L CB 1.279 43.278 42.059 -0.099 0.000 1.236 117 L HN 0.682 nan 8.230 nan 0.000 0.415 118 K N 4.075 124.444 120.400 -0.053 0.000 2.507 118 K HA 0.808 5.128 4.320 -0.000 0.000 0.252 118 K C -0.947 175.627 176.600 -0.044 0.000 0.943 118 K CA -0.334 55.931 56.287 -0.037 0.000 0.808 118 K CB 1.592 34.069 32.500 -0.038 0.000 1.142 118 K HN 0.883 nan 8.250 nan 0.000 0.426 119 G N 2.084 110.869 108.800 -0.026 0.000 2.600 119 G HA2 0.204 4.164 3.960 -0.000 0.000 0.293 119 G HA3 0.204 4.164 3.960 -0.000 0.000 0.293 119 G C -1.324 173.582 174.900 0.010 0.000 1.408 119 G CA -0.918 44.169 45.100 -0.023 0.000 0.782 119 G HN 0.696 nan 8.290 nan 0.000 0.482 120 N N -1.280 117.435 118.700 0.025 0.000 2.364 120 N HA 0.359 5.099 4.740 -0.000 0.000 0.264 120 N C 1.020 176.590 175.510 0.100 0.000 1.263 120 N CA -0.699 52.398 53.050 0.078 0.000 0.959 120 N CB 0.646 39.183 38.487 0.084 0.000 1.204 120 N HN 0.345 nan 8.380 nan 0.000 0.550 121 F N -0.319 119.649 119.950 0.030 0.000 2.091 121 F HA -0.006 4.520 4.527 -0.001 0.000 0.299 121 F C 2.241 178.056 175.800 0.025 0.000 1.103 121 F CA 2.468 60.487 58.000 0.033 0.000 1.228 121 F CB -0.736 38.285 39.000 0.034 0.000 0.984 121 F HN 0.620 nan 8.300 nan 0.000 0.477 122 G N -0.611 108.318 108.800 0.216 0.000 2.418 122 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 122 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 122 G C 1.478 176.379 174.900 0.000 0.000 1.158 122 G CA 1.002 46.171 45.100 0.116 0.000 0.771 122 G HN 0.464 nan 8.290 nan 0.000 0.545 123 E N 0.006 120.202 120.200 -0.007 0.000 2.047 123 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 123 E C 2.518 179.077 176.600 -0.069 0.000 0.987 123 E CA 0.722 57.100 56.400 -0.036 0.000 0.799 123 E CB -0.082 29.598 29.700 -0.034 0.000 0.752 123 E HN 0.305 nan 8.360 nan 0.000 0.449 124 I N 1.555 122.067 120.570 -0.097 0.000 2.315 124 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 124 I C 2.649 178.687 176.117 -0.131 0.000 1.117 124 I CA 1.302 62.541 61.300 -0.102 0.000 1.404 124 I CB -1.485 36.452 38.000 -0.105 0.000 1.071 124 I HN 0.089 nan 8.210 nan 0.000 0.419 125 S N 1.593 117.133 115.700 -0.266 0.000 2.383 125 S HA -0.058 4.411 4.470 -0.000 0.000 0.227 125 S C 2.235 176.778 174.600 -0.096 0.000 1.026 125 S CA 0.902 58.943 58.200 -0.266 0.000 0.981 125 S CB -0.560 62.383 63.200 -0.429 0.000 0.818 125 S HN 0.379 nan 8.310 nan 0.000 0.472 126 A N 1.918 124.702 122.820 -0.060 0.000 1.930 126 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 126 A C 2.299 179.891 177.584 0.012 0.000 1.175 126 A CA 1.177 53.206 52.037 -0.014 0.000 0.627 126 A CB -0.745 18.250 19.000 -0.008 0.000 0.815 126 A HN 0.535 nan 8.150 nan 0.000 0.443 127 L N -1.204 120.031 121.223 0.020 0.000 2.072 127 L HA -0.113 4.226 4.340 -0.000 0.000 0.205 127 L C 2.507 179.520 176.870 0.239 0.000 1.079 127 L CA 0.953 55.847 54.840 0.089 0.000 0.752 127 L CB -0.437 41.623 42.059 0.001 0.000 0.906 127 L HN 0.441 nan 8.230 nan 0.000 0.436 128 L N 0.035 121.366 121.223 0.179 0.000 2.109 128 L HA 0.001 4.340 4.340 -0.000 0.000 0.207 128 L C 2.259 179.137 176.870 0.015 0.000 1.086 128 L CA 1.859 56.751 54.840 0.086 0.000 0.760 128 L CB -0.872 41.189 42.059 0.003 0.000 0.910 128 L HN 0.098 nan 8.230 nan 0.000 0.437 129 G N -1.222 107.586 108.800 0.014 0.000 2.404 129 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.215 129 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.215 129 G C 1.473 176.383 174.900 0.016 0.000 1.174 129 G CA 0.752 45.854 45.100 0.003 0.000 0.780 129 G HN 0.411 nan 8.290 nan 0.000 0.537 130 E N 0.555 120.776 120.200 0.035 0.000 2.077 130 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 130 E C 2.295 178.923 176.600 0.046 0.000 0.989 130 E CA 1.433 57.856 56.400 0.039 0.000 0.800 130 E CB -0.272 29.454 29.700 0.044 0.000 0.746 130 E HN 0.391 nan 8.360 nan 0.000 0.452 131 E N -0.035 120.210 120.200 0.076 0.000 2.097 131 E HA -0.062 4.287 4.350 -0.000 0.000 0.196 131 E C 0.870 177.470 176.600 -0.001 0.000 1.000 131 E CA 1.416 57.856 56.400 0.067 0.000 0.804 131 E CB -0.736 29.019 29.700 0.091 0.000 0.740 131 E HN 0.256 nan 8.360 nan 0.000 0.454 144 E N 1.133 121.367 120.200 0.056 0.000 2.021 144 E HA -0.081 4.268 4.350 -0.000 0.000 0.200 144 E C 2.255 178.805 176.600 -0.083 0.000 1.015 144 E CA 1.568 58.038 56.400 0.117 0.000 0.824 144 E CB -0.006 29.812 29.700 0.197 0.000 0.762 144 E HN 0.338 nan 8.360 nan 0.000 0.454 145 E N 0.160 120.326 120.200 -0.055 0.000 2.110 145 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 145 E C 2.073 178.618 176.600 -0.091 0.000 0.988 145 E CA 0.986 57.330 56.400 -0.094 0.000 0.804 145 E CB -0.079 29.596 29.700 -0.042 0.000 0.745 145 E HN 0.366 nan 8.360 nan 0.000 0.458 146 E N -0.022 120.160 120.200 -0.029 0.000 2.106 146 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 146 E C 1.914 178.607 176.600 0.155 0.000 0.984 146 E CA 0.913 57.347 56.400 0.057 0.000 0.806 146 E CB 0.004 29.744 29.700 0.067 0.000 0.750 146 E HN 0.173 nan 8.360 nan 0.000 0.458 147 A N 1.421 124.317 122.820 0.126 0.000 1.930 147 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 147 A C 2.095 179.621 177.584 -0.098 0.000 1.175 147 A CA 1.610 53.782 52.037 0.225 0.000 0.627 147 A CB -0.423 18.746 19.000 0.282 0.000 0.815 147 A HN 0.200 nan 8.150 nan 0.000 0.443 148 K N 0.091 120.197 120.400 -0.489 0.000 2.057 148 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 148 K C 2.157 178.626 176.600 -0.218 0.000 1.049 148 K CA 1.811 57.738 56.287 -0.601 0.000 0.931 148 K CB -0.196 31.872 32.500 -0.720 0.000 0.714 148 K HN 0.429 nan 8.250 nan 0.000 0.440 149 K N 0.518 120.836 120.400 -0.137 0.000 2.057 149 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 149 K C 2.170 178.741 176.600 -0.048 0.000 1.049 149 K CA 1.171 57.416 56.287 -0.070 0.000 0.931 149 K CB -0.152 32.323 32.500 -0.041 0.000 0.714 149 K HN 0.143 nan 8.250 nan 0.000 0.440 150 L N 1.399 122.604 121.223 -0.031 0.000 2.017 150 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 150 L C 1.959 178.802 176.870 -0.045 0.000 1.073 150 L CA 2.116 56.919 54.840 -0.062 0.000 0.745 150 L CB -0.961 41.013 42.059 -0.143 0.000 0.894 150 L HN 0.206 nan 8.230 nan 0.000 0.432 151 T N -0.016 114.529 114.554 -0.015 0.000 2.665 151 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 151 T C 1.892 176.602 174.700 0.017 0.000 1.035 151 T CA 2.110 64.225 62.100 0.025 0.000 1.151 151 T CB -0.377 68.538 68.868 0.078 0.000 0.862 151 T HN 0.438 nan 8.240 nan 0.000 0.438 152 M N 1.273 120.868 119.600 -0.009 0.000 2.067 152 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 152 M C 1.943 178.227 176.300 -0.026 0.000 1.069 152 M CA 1.718 57.010 55.300 -0.014 0.000 1.117 152 M CB -0.384 32.197 32.600 -0.031 0.000 1.334 152 M HN 0.103 nan 8.290 nan 0.000 0.407 153 N N 1.023 119.698 118.700 -0.042 0.000 2.166 153 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 153 N C 1.739 177.197 175.510 -0.087 0.000 1.019 153 N CA 1.756 54.766 53.050 -0.067 0.000 0.856 153 N CB -0.521 37.923 38.487 -0.072 0.000 0.993 153 N HN 0.499 nan 8.380 nan 0.000 0.426 154 A N 0.930 123.726 122.820 -0.039 0.000 1.930 154 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 154 A C 2.371 180.002 177.584 0.078 0.000 1.175 154 A CA 1.711 53.764 52.037 0.026 0.000 0.627 154 A CB -0.687 18.397 19.000 0.140 0.000 0.815 154 A HN 0.307 nan 8.150 nan 0.000 0.443 155 A N -0.018 122.836 122.820 0.057 0.000 1.902 155 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 155 A C 2.267 179.864 177.584 0.021 0.000 1.181 155 A CA 1.491 53.567 52.037 0.065 0.000 0.623 155 A CB -0.419 18.609 19.000 0.045 0.000 0.818 155 A HN 0.557 nan 8.150 nan 0.000 0.443 156 R N -0.963 119.518 120.500 -0.031 0.000 2.073 156 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 156 R C 2.215 178.445 176.300 -0.116 0.000 1.120 156 R CA 1.278 57.344 56.100 -0.056 0.000 0.967 156 R CB -0.268 29.995 30.300 -0.061 0.000 0.862 156 R HN 0.602 nan 8.270 nan 0.000 0.436 157 E N 0.721 120.785 120.200 -0.226 0.000 2.058 157 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 157 E C 0.854 177.164 176.600 -0.484 0.000 0.997 157 E CA 1.481 57.615 56.400 -0.444 0.000 0.801 157 E CB -0.065 29.188 29.700 -0.746 0.000 0.746 157 E HN 0.221 nan 8.360 nan 0.000 0.450 158 F N 0.204 120.141 119.950 -0.023 0.000 2.693 158 F HA 0.269 4.796 4.527 -0.000 0.000 0.303 158 F C 0.572 176.362 175.800 -0.016 0.000 1.097 158 F CA 0.138 58.125 58.000 -0.021 0.000 1.330 158 F CB -0.771 38.214 39.000 -0.025 0.000 1.067 158 F HN -0.052 nan 8.300 nan 0.000 0.565 159 N N 1.305 120.057 118.700 0.087 0.000 2.688 159 N HA -0.241 4.498 4.740 -0.000 0.000 0.258 159 N C -0.288 175.265 175.510 0.071 0.000 1.016 159 N CA 1.158 54.242 53.050 0.057 0.000 0.747 159 N CB -0.795 37.716 38.487 0.040 0.000 0.895 159 N HN 0.406 nan 8.380 nan 0.000 0.543 160 T N -1.418 113.187 114.554 0.084 0.000 2.665 160 T HA 0.508 4.858 4.350 -0.000 0.000 0.303 160 T C -0.977 173.758 174.700 0.059 0.000 1.334 160 T CA -0.049 62.090 62.100 0.066 0.000 1.011 160 T CB 1.244 70.153 68.868 0.069 0.000 1.573 160 T HN 0.034 nan 8.240 nan 0.000 0.492 161 T N 1.754 116.334 114.554 0.043 0.000 2.806 161 T HA 0.644 4.993 4.350 -0.000 0.000 0.290 161 T C -0.640 174.087 174.700 0.045 0.000 0.966 161 T CA -0.300 61.826 62.100 0.042 0.000 1.060 161 T CB 0.731 69.617 68.868 0.029 0.000 0.927 161 T HN 0.439 nan 8.240 nan 0.000 0.485 162 V N 2.285 122.234 119.914 0.057 0.000 2.680 162 V HA 0.843 4.963 4.120 -0.000 0.000 0.309 162 V C -0.254 175.875 176.094 0.059 0.000 1.052 162 V CA -1.015 61.317 62.300 0.054 0.000 0.908 162 V CB 1.904 33.773 31.823 0.077 0.000 1.001 162 V HN 1.022 nan 8.190 nan 0.000 0.431 163 A N 3.565 126.411 122.820 0.043 0.000 2.343 163 A HA 0.817 5.136 4.320 -0.000 0.000 0.308 163 A C -1.076 176.541 177.584 0.056 0.000 1.092 163 A CA -0.503 51.566 52.037 0.054 0.000 0.751 163 A CB 1.659 20.675 19.000 0.026 0.000 1.203 163 A HN 0.657 nan 8.150 nan 0.000 0.452 164 V N 3.536 123.509 119.914 0.099 0.000 2.311 164 V HA 0.407 4.526 4.120 -0.000 0.000 0.275 164 V C 0.716 176.887 176.094 0.129 0.000 1.022 164 V CA -0.100 62.268 62.300 0.113 0.000 0.830 164 V CB 1.109 33.026 31.823 0.157 0.000 1.012 164 V HN 1.041 nan 8.190 nan 0.000 0.452 165 T N 2.179 116.786 114.554 0.088 0.000 2.904 165 T HA 0.826 5.175 4.350 -0.000 0.000 0.290 165 T C 0.347 175.102 174.700 0.091 0.000 1.018 165 T CA 0.240 62.380 62.100 0.066 0.000 1.075 165 T CB 1.877 70.770 68.868 0.040 0.000 0.986 165 T HN 1.126 nan 8.240 nan 0.000 0.523 166 G N -0.325 108.511 108.800 0.059 0.000 2.341 166 G HA2 0.550 4.509 3.960 -0.000 0.000 0.299 166 G HA3 0.550 4.509 3.960 -0.000 0.000 0.299 166 G C 0.656 175.570 174.900 0.022 0.000 1.274 166 G CA -0.130 45.005 45.100 0.058 0.000 0.853 166 G HN 0.942 nan 8.290 nan 0.000 0.493 167 A N -1.236 121.594 122.820 0.017 0.000 1.927 167 A HA 0.266 4.586 4.320 -0.000 0.000 0.220 167 A C 1.102 178.681 177.584 -0.008 0.000 1.185 167 A CA 2.380 54.418 52.037 0.002 0.000 0.639 167 A CB -0.550 18.452 19.000 0.003 0.000 0.820 167 A HN 1.373 nan 8.150 nan 0.000 0.451 168 V N 1.413 121.309 119.914 -0.030 0.000 2.448 168 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 168 V C -1.231 174.695 176.094 -0.280 0.000 1.025 168 V CA -1.016 61.173 62.300 -0.185 0.000 0.859 168 V CB 1.711 33.431 31.823 -0.171 0.000 0.988 168 V HN 0.371 nan 8.190 nan 0.000 0.431 169 D N 3.097 123.278 120.400 -0.365 0.000 2.225 169 D HA 0.460 5.099 4.640 -0.000 0.000 0.249 169 D C -1.169 174.832 176.300 -0.497 0.000 1.052 169 D CA -0.005 53.838 54.000 -0.261 0.000 0.909 169 D CB 2.058 42.777 40.800 -0.135 0.000 1.186 169 D HN 0.399 nan 8.370 nan 0.000 0.431 170 Y N -0.095 120.206 120.300 0.001 0.000 2.409 170 Y HA 0.389 4.939 4.550 -0.000 0.000 0.343 170 Y C -0.089 175.835 175.900 0.041 0.000 0.973 170 Y CA -0.813 57.298 58.100 0.018 0.000 1.064 170 Y CB 2.027 40.505 38.460 0.030 0.000 1.207 170 Y HN -0.003 nan 8.280 nan 0.000 0.452 171 V N 2.145 122.187 119.914 0.212 0.000 2.638 171 V HA 0.729 4.849 4.120 -0.000 0.000 0.306 171 V C -0.629 175.579 176.094 0.191 0.000 1.052 171 V CA -0.684 61.715 62.300 0.166 0.000 0.885 171 V CB 1.775 33.678 31.823 0.133 0.000 0.999 171 V HN 0.716 nan 8.190 nan 0.000 0.424 172 S N 1.599 117.379 115.700 0.133 0.000 2.541 172 S HA 0.525 4.994 4.470 -0.000 0.000 0.271 172 S C -0.566 174.078 174.600 0.074 0.000 1.133 172 S CA -0.348 57.914 58.200 0.103 0.000 0.876 172 S CB 2.022 65.265 63.200 0.071 0.000 1.105 172 S HN 0.973 nan 8.310 nan 0.000 0.470 173 D N 1.396 121.832 120.400 0.060 0.000 2.440 173 D HA 0.318 4.958 4.640 -0.000 0.000 0.216 173 D C 1.253 177.569 176.300 0.026 0.000 1.150 173 D CA 0.617 54.642 54.000 0.042 0.000 0.832 173 D CB 0.066 40.888 40.800 0.037 0.000 0.992 173 D HN 1.061 nan 8.370 nan 0.000 0.502 174 G N 0.966 109.778 108.800 0.020 0.000 2.279 174 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.223 174 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.223 174 G C 1.400 176.296 174.900 -0.006 0.000 1.015 174 G CA 0.201 45.303 45.100 0.003 0.000 0.621 174 G HN 0.428 nan 8.290 nan 0.000 0.506 175 R N -0.347 120.151 120.500 -0.004 0.000 2.194 175 R HA 0.387 4.726 4.340 -0.000 0.000 0.194 175 R C 1.164 177.448 176.300 -0.026 0.000 0.985 175 R CA 0.162 56.254 56.100 -0.013 0.000 1.104 175 R CB 0.401 30.695 30.300 -0.009 0.000 1.092 175 R HN 0.269 nan 8.270 nan 0.000 0.555 176 R N 0.538 121.025 120.500 -0.022 0.000 2.732 176 R HA 0.485 4.824 4.340 -0.000 0.000 0.278 176 R C -0.946 175.319 176.300 -0.059 0.000 0.976 176 R CA -0.381 55.677 56.100 -0.070 0.000 0.963 176 R CB 2.318 32.583 30.300 -0.059 0.000 1.150 176 R HN -0.096 nan 8.270 nan 0.000 0.478 177 T N 1.729 116.182 114.554 -0.169 0.000 2.933 177 T HA 0.525 4.875 4.350 -0.000 0.000 0.305 177 T C -1.301 173.258 174.700 -0.233 0.000 1.092 177 T CA -0.551 61.509 62.100 -0.067 0.000 1.008 177 T CB 0.985 69.855 68.868 0.003 0.000 1.102 177 T HN 0.238 nan 8.240 nan 0.000 0.469 178 F N 1.250 121.257 119.950 0.095 0.000 2.546 178 F HA 0.753 5.280 4.527 -0.000 0.000 0.320 178 F C 0.192 175.988 175.800 -0.006 0.000 1.076 178 F CA -0.921 57.118 58.000 0.065 0.000 0.928 178 F CB 1.774 40.814 39.000 0.067 0.000 1.189 178 F HN 0.669 nan 8.300 nan 0.000 0.465 179 A N 2.187 125.040 122.820 0.055 0.000 2.331 179 A HA 0.795 5.115 4.320 -0.000 0.000 0.320 179 A C -1.482 175.787 177.584 -0.525 0.000 1.138 179 A CA -0.659 51.123 52.037 -0.425 0.000 0.790 179 A CB 1.070 19.793 19.000 -0.462 0.000 1.206 179 A HN 0.518 nan 8.150 nan 0.000 0.470 180 V N 3.160 122.705 119.914 -0.615 0.000 2.384 180 V HA 0.252 4.371 4.120 -0.000 0.000 0.287 180 V C -0.405 175.373 176.094 -0.526 0.000 1.020 180 V CA -0.066 61.979 62.300 -0.426 0.000 0.850 180 V CB 0.871 32.571 31.823 -0.206 0.000 0.987 180 V HN 0.935 nan 8.190 nan 0.000 0.436 181 Y N 1.606 121.866 120.300 -0.066 0.000 2.449 181 Y HA 0.253 4.803 4.550 -0.000 0.000 0.254 181 Y C 1.157 177.036 175.900 -0.035 0.000 1.140 181 Y CA -0.747 57.318 58.100 -0.058 0.000 1.272 181 Y CB -0.158 38.275 38.460 -0.046 0.000 1.114 181 Y HN 0.560 nan 8.280 nan 0.000 0.525 182 N N 0.346 119.094 118.700 0.081 0.000 2.444 182 N HA 0.446 5.185 4.740 -0.000 0.000 0.255 182 N C 0.359 175.896 175.510 0.045 0.000 1.255 182 N CA 1.059 54.148 53.050 0.065 0.000 0.933 182 N CB 0.616 39.133 38.487 0.049 0.000 1.143 182 N HN 0.349 nan 8.380 nan 0.000 0.453 183 G N -0.612 108.215 108.800 0.046 0.000 2.353 183 G HA2 0.065 4.025 3.960 -0.000 0.000 0.424 183 G HA3 0.065 4.025 3.960 -0.000 0.000 0.424 183 G C -2.209 172.728 174.900 0.063 0.000 1.320 183 G CA -0.824 44.308 45.100 0.052 0.000 0.995 183 G HN 0.682 nan 8.290 nan 0.000 0.580 184 H N 0.121 119.174 119.070 -0.027 0.000 3.038 184 H HA 0.342 4.898 4.556 -0.000 0.000 0.362 184 H C 1.341 176.590 175.328 -0.132 0.000 1.167 184 H CA 0.382 56.356 56.048 -0.122 0.000 1.197 184 H CB 2.021 31.680 29.762 -0.170 0.000 1.840 184 H HN 0.812 nan 8.280 nan 0.000 0.540 185 E N 3.239 123.151 120.200 -0.480 0.000 2.267 185 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 185 E C 1.373 177.930 176.600 -0.072 0.000 0.998 185 E CA 0.787 57.051 56.400 -0.227 0.000 0.830 185 E CB 0.214 29.734 29.700 -0.300 0.000 0.751 185 E HN 0.262 nan 8.360 nan 0.000 0.491 186 L N 1.127 122.360 121.223 0.016 0.000 2.353 186 L HA -0.036 4.304 4.340 -0.000 0.000 0.220 186 L C 1.948 178.783 176.870 -0.057 0.000 1.133 186 L CA 1.108 55.822 54.840 -0.210 0.000 0.798 186 L CB -0.217 41.387 42.059 -0.759 0.000 0.922 186 L HN 0.217 nan 8.230 nan 0.000 0.445 187 L N -0.951 120.364 121.223 0.153 0.000 2.261 187 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 187 L C 2.305 179.286 176.870 0.184 0.000 1.114 187 L CA 1.041 56.077 54.840 0.326 0.000 0.777 187 L CB -1.082 41.160 42.059 0.305 0.000 0.910 187 L HN 0.471 nan 8.230 nan 0.000 0.440 188 G N -0.657 108.201 108.800 0.097 0.000 2.559 188 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 188 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 188 G C 1.488 176.427 174.900 0.065 0.000 1.126 188 G CA 0.086 45.224 45.100 0.065 0.000 0.778 188 G HN 0.175 nan 8.290 nan 0.000 0.543 189 R N -0.245 120.303 120.500 0.081 0.000 2.427 189 R HA 0.273 4.612 4.340 -0.000 0.000 0.262 189 R C -0.447 175.917 176.300 0.106 0.000 0.943 189 R CA -0.105 56.045 56.100 0.083 0.000 1.081 189 R CB 0.373 30.719 30.300 0.077 0.000 1.166 189 R HN 0.216 nan 8.270 nan 0.000 0.534 190 V N 0.716 120.697 119.914 0.111 0.000 2.487 190 V HA 0.233 4.353 4.120 -0.000 0.000 0.298 190 V C 0.319 176.412 176.094 -0.002 0.000 1.028 190 V CA -0.851 61.469 62.300 0.033 0.000 0.860 190 V CB 2.240 34.084 31.823 0.035 0.000 0.991 190 V HN -0.006 nan 8.190 nan 0.000 0.427 191 T N 3.268 117.800 114.554 -0.037 0.000 2.919 191 T HA 0.468 4.818 4.350 -0.000 0.000 0.302 191 T C 1.112 175.798 174.700 -0.023 0.000 1.031 191 T CA 1.173 63.265 62.100 -0.013 0.000 1.127 191 T CB 0.554 69.424 68.868 0.003 0.000 0.952 191 T HN 1.793 nan 8.240 nan 0.000 0.540 192 G N 3.087 111.882 108.800 -0.008 0.000 2.198 192 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 192 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 192 G C 0.888 175.770 174.900 -0.030 0.000 1.025 192 G CA 1.100 46.189 45.100 -0.018 0.000 0.769 192 G HN 1.127 nan 8.290 nan 0.000 0.507 193 T N -3.034 111.517 114.554 -0.004 0.000 2.857 193 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 193 T C 2.481 177.077 174.700 -0.173 0.000 1.048 193 T CA 1.592 63.693 62.100 0.001 0.000 1.139 193 T CB -0.299 68.694 68.868 0.207 0.000 0.874 193 T HN 1.110 nan 8.240 nan 0.000 0.455 194 G N 0.281 109.026 108.800 -0.091 0.000 2.422 194 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 194 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 194 G C 1.742 176.548 174.900 -0.157 0.000 1.140 194 G CA 0.860 45.888 45.100 -0.120 0.000 0.775 194 G HN 0.621 nan 8.290 nan 0.000 0.545 195 C N 0.465 119.691 119.300 -0.123 0.000 2.435 195 C HA 0.117 4.577 4.460 -0.000 0.000 0.279 195 C C 2.936 177.844 174.990 -0.136 0.000 1.321 195 C CA 0.673 59.627 59.018 -0.107 0.000 1.752 195 C CB -0.821 26.876 27.740 -0.071 0.000 1.959 195 C HN 0.454 nan 8.230 nan 0.000 0.500 196 M N 0.267 119.743 119.600 -0.206 0.000 2.132 196 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 196 M C 2.202 178.292 176.300 -0.350 0.000 1.065 196 M CA 1.521 56.671 55.300 -0.250 0.000 1.122 196 M CB -0.485 31.909 32.600 -0.344 0.000 1.365 196 M HN 0.223 nan 8.290 nan 0.000 0.411 197 V N 0.410 120.010 119.914 -0.523 0.000 2.407 197 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 197 V C 2.623 178.627 176.094 -0.151 0.000 1.055 197 V CA 1.964 64.033 62.300 -0.384 0.000 1.049 197 V CB -1.217 30.394 31.823 -0.353 0.000 0.662 197 V HN 0.515 nan 8.190 nan 0.000 0.455 198 A N 0.012 122.755 122.820 -0.128 0.000 1.902 198 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 198 A C 2.430 179.994 177.584 -0.033 0.000 1.181 198 A CA 2.028 54.025 52.037 -0.066 0.000 0.623 198 A CB -0.741 18.217 19.000 -0.071 0.000 0.818 198 A HN 0.559 nan 8.150 nan 0.000 0.443 199 A N -0.221 122.576 122.820 -0.039 0.000 1.902 199 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 199 A C 2.155 179.758 177.584 0.031 0.000 1.181 199 A CA 1.464 53.500 52.037 -0.002 0.000 0.623 199 A CB -0.599 18.404 19.000 0.004 0.000 0.818 199 A HN 0.471 nan 8.150 nan 0.000 0.443 200 L N -0.788 120.462 121.223 0.044 0.000 2.093 200 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 200 L C 2.699 179.717 176.870 0.247 0.000 1.085 200 L CA 1.637 56.559 54.840 0.137 0.000 0.755 200 L CB -0.937 41.240 42.059 0.196 0.000 0.904 200 L HN 0.319 nan 8.230 nan 0.000 0.435 201 T N -0.177 114.485 114.554 0.180 0.000 2.803 201 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 201 T C 1.864 176.658 174.700 0.156 0.000 1.052 201 T CA 1.311 63.526 62.100 0.191 0.000 1.136 201 T CB -0.486 68.422 68.868 0.067 0.000 0.864 201 T HN 0.586 nan 8.240 nan 0.000 0.467 202 G N 1.012 109.864 108.800 0.085 0.000 2.442 202 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.219 202 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.219 202 G C 1.780 176.707 174.900 0.046 0.000 1.141 202 G CA 0.907 46.038 45.100 0.053 0.000 0.763 202 G HN 0.586 nan 8.290 nan 0.000 0.554 203 A N 0.290 123.123 122.820 0.022 0.000 1.898 203 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 203 A C 2.149 179.670 177.584 -0.104 0.000 1.181 203 A CA 1.185 53.174 52.037 -0.079 0.000 0.620 203 A CB -0.477 18.412 19.000 -0.185 0.000 0.819 203 A HN 0.269 nan 8.150 nan 0.000 0.442 204 F N -0.856 119.107 119.950 0.021 0.000 2.186 204 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 204 F C 2.364 178.172 175.800 0.012 0.000 1.090 204 F CA 1.437 59.450 58.000 0.022 0.000 1.307 204 F CB -0.434 38.581 39.000 0.026 0.000 1.019 204 F HN 0.104 nan 8.300 nan 0.000 0.489 205 V N -0.299 119.727 119.914 0.186 0.000 2.913 205 V HA -0.139 3.981 4.120 -0.000 0.000 0.260 205 V C 2.157 178.289 176.094 0.063 0.000 1.098 205 V CA 1.420 63.781 62.300 0.101 0.000 1.121 205 V CB -0.586 31.278 31.823 0.069 0.000 0.714 205 V HN 0.289 nan 8.190 nan 0.000 0.487 206 A N -0.301 122.548 122.820 0.049 0.000 2.067 206 A HA 0.011 4.330 4.320 -0.000 0.000 0.217 206 A C 1.945 179.543 177.584 0.024 0.000 1.156 206 A CA 1.631 53.683 52.037 0.025 0.000 0.683 206 A CB -0.130 18.874 19.000 0.007 0.000 0.808 206 A HN 0.956 nan 8.150 nan 0.000 0.455 207 V N -5.036 114.901 119.914 0.038 0.000 3.432 207 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 207 V C 0.364 176.495 176.094 0.061 0.000 1.464 207 V CA 0.730 63.054 62.300 0.039 0.000 1.046 207 V CB -0.212 31.626 31.823 0.025 0.000 0.887 207 V HN 0.342 nan 8.190 nan 0.000 0.441 208 T N -0.112 114.485 114.554 0.073 0.000 2.840 208 T HA 0.376 4.726 4.350 -0.000 0.000 0.317 208 T C -1.253 173.463 174.700 0.028 0.000 1.401 208 T CA -0.358 61.776 62.100 0.055 0.000 1.028 208 T CB 2.089 71.008 68.868 0.085 0.000 1.317 208 T HN 0.286 nan 8.240 nan 0.000 0.495 209 E N 2.633 122.827 120.200 -0.010 0.000 2.437 209 E HA 0.137 4.487 4.350 -0.000 0.000 0.263 209 E C -1.601 174.980 176.600 -0.031 0.000 1.030 209 E CA -1.514 54.873 56.400 -0.023 0.000 0.934 209 E CB 0.811 30.486 29.700 -0.042 0.000 0.943 209 E HN 0.405 nan 8.360 nan 0.000 0.444 210 P HA -0.238 nan 4.420 nan 0.000 0.219 210 P C 1.517 178.799 177.300 -0.031 0.000 1.161 210 P CA 1.056 64.151 63.100 -0.009 0.000 0.909 210 P CB 0.110 31.811 31.700 0.002 0.000 0.793 211 L N -0.310 120.887 121.223 -0.043 0.000 2.017 211 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 211 L C 1.990 178.759 176.870 -0.169 0.000 1.073 211 L CA 2.034 56.847 54.840 -0.045 0.000 0.745 211 L CB -1.108 40.958 42.059 0.012 0.000 0.894 211 L HN -0.166 nan 8.230 nan 0.000 0.432 212 K N -0.759 119.458 120.400 -0.304 0.000 2.155 212 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 212 K C 2.064 178.548 176.600 -0.193 0.000 1.052 212 K CA 1.034 57.007 56.287 -0.523 0.000 0.948 212 K CB -0.294 31.757 32.500 -0.747 0.000 0.728 212 K HN 0.466 nan 8.250 nan 0.000 0.448 213 A N 1.049 123.809 122.820 -0.100 0.000 1.877 213 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 213 A C 2.216 179.729 177.584 -0.119 0.000 1.186 213 A CA 2.002 54.029 52.037 -0.015 0.000 0.620 213 A CB -0.969 18.084 19.000 0.088 0.000 0.822 213 A HN 0.225 nan 8.150 nan 0.000 0.443 214 T N -0.228 114.278 114.554 -0.080 0.000 2.777 214 T HA -0.106 4.243 4.350 -0.000 0.000 0.266 214 T C 1.995 176.617 174.700 -0.131 0.000 1.040 214 T CA 1.874 63.927 62.100 -0.079 0.000 1.141 214 T CB -0.587 68.262 68.868 -0.031 0.000 0.868 214 T HN 0.534 nan 8.240 nan 0.000 0.444 215 T N 2.011 116.485 114.554 -0.134 0.000 2.746 215 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 215 T C 2.422 177.006 174.700 -0.194 0.000 1.039 215 T CA 1.395 63.411 62.100 -0.139 0.000 1.142 215 T CB -0.410 68.336 68.868 -0.205 0.000 0.866 215 T HN 0.314 nan 8.240 nan 0.000 0.444 216 S N 1.321 116.856 115.700 -0.275 0.000 2.382 216 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 216 S C 2.568 176.718 174.600 -0.751 0.000 1.027 216 S CA 0.916 58.804 58.200 -0.519 0.000 0.991 216 S CB -0.507 62.263 63.200 -0.716 0.000 0.823 216 S HN 0.596 nan 8.310 nan 0.000 0.469 217 A N 1.353 123.715 122.820 -0.764 0.000 1.902 217 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 217 A C 2.113 179.647 177.584 -0.084 0.000 1.181 217 A CA 1.115 52.928 52.037 -0.373 0.000 0.623 217 A CB -0.676 18.267 19.000 -0.095 0.000 0.818 217 A HN 0.443 nan 8.150 nan 0.000 0.443 218 L N -0.734 120.434 121.223 -0.091 0.000 2.093 218 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 218 L C 2.513 179.394 176.870 0.019 0.000 1.085 218 L CA 0.878 55.717 54.840 -0.001 0.000 0.755 218 L CB -0.419 41.618 42.059 -0.036 0.000 0.904 218 L HN 0.241 nan 8.230 nan 0.000 0.435 219 V N -0.792 119.088 119.914 -0.056 0.000 2.307 219 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 219 V C 2.537 178.632 176.094 0.002 0.000 1.045 219 V CA 2.288 64.563 62.300 -0.042 0.000 1.024 219 V CB -0.607 31.156 31.823 -0.100 0.000 0.651 219 V HN 0.457 nan 8.190 nan 0.000 0.449 220 T N 0.043 114.600 114.554 0.005 0.000 2.684 220 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 220 T C 1.700 176.482 174.700 0.136 0.000 1.036 220 T CA 2.120 64.275 62.100 0.091 0.000 1.148 220 T CB -0.399 68.583 68.868 0.191 0.000 0.863 220 T HN 0.428 nan 8.240 nan 0.000 0.436 221 F N 1.718 121.686 119.950 0.030 0.000 2.186 221 F HA 0.126 4.652 4.527 -0.001 0.000 0.299 221 F C 2.366 178.177 175.800 0.017 0.000 1.090 221 F CA 1.032 59.051 58.000 0.030 0.000 1.307 221 F CB -0.752 38.265 39.000 0.028 0.000 1.019 221 F HN 0.167 nan 8.300 nan 0.000 0.489 222 G N 0.708 109.547 108.800 0.066 0.000 2.418 222 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 222 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 222 G C 1.812 176.667 174.900 -0.075 0.000 1.158 222 G CA 1.190 46.287 45.100 -0.006 0.000 0.771 222 G HN 0.453 nan 8.290 nan 0.000 0.545 223 I N 1.249 121.779 120.570 -0.067 0.000 2.252 223 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 223 I C 3.269 179.242 176.117 -0.241 0.000 1.102 223 I CA 0.828 62.054 61.300 -0.123 0.000 1.385 223 I CB -0.205 37.741 38.000 -0.089 0.000 1.064 223 I HN 0.241 nan 8.210 nan 0.000 0.414 224 A N 0.896 123.594 122.820 -0.203 0.000 1.933 224 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 224 A C 2.544 179.945 177.584 -0.306 0.000 1.175 224 A CA 1.869 53.787 52.037 -0.198 0.000 0.628 224 A CB -0.718 18.188 19.000 -0.158 0.000 0.814 224 A HN 0.435 nan 8.150 nan 0.000 0.444 225 A N -0.198 122.402 122.820 -0.367 0.000 1.902 225 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 225 A C 1.921 179.522 177.584 0.027 0.000 1.181 225 A CA 1.635 53.558 52.037 -0.190 0.000 0.623 225 A CB -0.510 18.414 19.000 -0.127 0.000 0.818 225 A HN 0.632 nan 8.150 nan 0.000 0.443 226 E N -0.225 119.943 120.200 -0.053 0.000 2.077 226 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 226 E C 1.961 178.462 176.600 -0.165 0.000 0.989 226 E CA 1.160 57.552 56.400 -0.013 0.000 0.800 226 E CB -0.082 29.625 29.700 0.012 0.000 0.746 226 E HN 0.322 nan 8.360 nan 0.000 0.452 227 K N 0.481 120.591 120.400 -0.482 0.000 2.097 227 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 227 K C 2.063 178.299 176.600 -0.607 0.000 1.050 227 K CA 1.058 56.805 56.287 -0.901 0.000 0.938 227 K CB -0.360 31.043 32.500 -1.829 0.000 0.718 227 K HN 0.092 nan 8.250 nan 0.000 0.442 228 A N 0.367 123.015 122.820 -0.286 0.000 1.898 228 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 228 A C 2.165 179.843 177.584 0.156 0.000 1.181 228 A CA 1.224 53.266 52.037 0.008 0.000 0.620 228 A CB -0.756 18.142 19.000 -0.171 0.000 0.819 228 A HN 0.333 nan 8.150 nan 0.000 0.442 229 Y N 1.081 121.432 120.300 0.084 0.000 2.274 229 Y HA -0.177 4.372 4.550 -0.000 0.000 0.290 229 Y C 2.203 178.015 175.900 -0.146 0.000 1.145 229 Y CA 1.997 60.025 58.100 -0.120 0.000 1.203 229 Y CB -0.214 37.884 38.460 -0.604 0.000 0.984 229 Y HN 0.503 nan 8.280 nan 0.000 0.533 230 E N -0.285 119.856 120.200 -0.100 0.000 2.160 230 E HA -0.224 4.125 4.350 -0.000 0.000 0.195 230 E C 1.797 178.311 176.600 -0.144 0.000 0.991 230 E CA 1.548 57.873 56.400 -0.124 0.000 0.810 230 E CB -0.104 29.537 29.700 -0.099 0.000 0.742 230 E HN 0.657 nan 8.360 nan 0.000 0.466 231 E N -0.486 119.661 120.200 -0.089 0.000 2.364 231 E HA 0.170 4.520 4.350 -0.000 0.000 0.196 231 E C -0.034 176.523 176.600 -0.073 0.000 0.990 231 E CA 0.060 56.445 56.400 -0.025 0.000 0.886 231 E CB 0.872 30.640 29.700 0.112 0.000 0.866 231 E HN 0.042 nan 8.360 nan 0.000 0.493 232 A N 1.110 123.849 122.820 -0.135 0.000 2.442 232 A HA 0.293 4.613 4.320 -0.000 0.000 0.284 232 A C 0.061 177.397 177.584 -0.413 0.000 1.058 232 A CA -0.672 51.275 52.037 -0.150 0.000 0.738 232 A CB 0.968 20.007 19.000 0.066 0.000 1.242 232 A HN -0.138 nan 8.150 nan 0.000 0.421 233 K N 0.942 120.890 120.400 -0.754 0.000 2.444 233 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 233 K C -0.796 175.287 176.600 -0.862 0.000 1.024 233 K CA 0.804 56.436 56.287 -1.092 0.000 1.077 233 K CB -0.090 31.681 32.500 -1.215 0.000 0.833 233 K HN 0.687 nan 8.250 nan 0.000 0.517 234 Y N -0.039 120.253 120.300 -0.013 0.000 2.485 234 Y HA 0.259 4.809 4.550 -0.000 0.000 0.345 234 Y C -1.639 174.344 175.900 0.138 0.000 0.998 234 Y CA -3.111 55.019 58.100 0.050 0.000 1.059 234 Y CB 0.752 39.238 38.460 0.043 0.000 1.234 234 Y HN -0.195 nan 8.280 nan 0.000 0.461 235 P HA -0.248 nan 4.420 nan 0.000 0.219 235 P C 1.488 178.994 177.300 0.344 0.000 1.158 235 P CA 2.810 66.090 63.100 0.300 0.000 0.895 235 P CB 0.165 31.991 31.700 0.209 0.000 0.792 236 G N -1.270 107.697 108.800 0.278 0.000 2.434 236 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 236 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 236 G C 1.687 176.735 174.900 0.247 0.000 1.202 236 G CA 1.064 46.315 45.100 0.251 0.000 0.788 236 G HN 0.213 nan 8.290 nan 0.000 0.539 237 S N 0.357 116.197 115.700 0.233 0.000 2.402 237 S HA -0.066 4.403 4.470 -0.000 0.000 0.229 237 S C 1.868 176.596 174.600 0.212 0.000 1.021 237 S CA 0.986 59.299 58.200 0.188 0.000 0.974 237 S CB -0.330 62.974 63.200 0.174 0.000 0.800 237 S HN 0.399 nan 8.310 nan 0.000 0.484 238 F N 2.239 122.251 119.950 0.104 0.000 2.134 238 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 238 F C 2.162 178.047 175.800 0.142 0.000 1.097 238 F CA 1.892 59.941 58.000 0.081 0.000 1.264 238 F CB -0.744 38.300 39.000 0.074 0.000 1.001 238 F HN 0.360 nan 8.300 nan 0.000 0.479 239 H N -0.742 118.335 119.070 0.012 0.000 2.319 239 H HA -0.156 4.399 4.556 -0.000 0.000 0.299 239 H C 2.212 177.508 175.328 -0.054 0.000 1.092 239 H CA 1.747 57.744 56.048 -0.086 0.000 1.302 239 H CB -0.138 29.692 29.762 0.114 0.000 1.373 239 H HN 0.211 nan 8.280 nan 0.000 0.497 240 V N 1.485 121.436 119.914 0.061 0.000 2.332 240 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 240 V C 2.338 178.478 176.094 0.077 0.000 1.055 240 V CA 1.749 64.092 62.300 0.072 0.000 1.038 240 V CB -0.342 31.507 31.823 0.043 0.000 0.651 240 V HN 0.398 nan 8.190 nan 0.000 0.450 241 K N -0.151 120.255 120.400 0.009 0.000 2.362 241 K HA 0.007 4.327 4.320 -0.000 0.000 0.200 241 K C 1.977 178.568 176.600 -0.014 0.000 1.046 241 K CA 0.866 57.175 56.287 0.037 0.000 0.952 241 K CB -0.431 32.132 32.500 0.105 0.000 0.753 241 K HN 0.426 nan 8.250 nan 0.000 0.466 242 L N -0.351 120.721 121.223 -0.252 0.000 2.046 242 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 242 L C 2.204 178.936 176.870 -0.230 0.000 1.077 242 L CA 1.456 56.077 54.840 -0.364 0.000 0.747 242 L CB -0.642 41.075 42.059 -0.570 0.000 0.896 242 L HN 0.098 nan 8.230 nan 0.000 0.432 243 Y N -0.069 120.233 120.300 0.003 0.000 2.242 243 Y HA -0.225 4.325 4.550 -0.000 0.000 0.291 243 Y C 2.419 178.305 175.900 -0.024 0.000 1.137 243 Y CA 0.957 59.061 58.100 0.008 0.000 1.181 243 Y CB -0.654 37.779 38.460 -0.045 0.000 0.989 243 Y HN 0.188 nan 8.280 nan 0.000 0.527 244 D N -1.096 119.334 120.400 0.051 0.000 2.104 244 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 244 D C 1.701 177.839 176.300 -0.270 0.000 0.994 244 D CA 1.429 55.342 54.000 -0.146 0.000 0.830 244 D CB -0.624 40.027 40.800 -0.248 0.000 0.959 244 D HN 0.414 nan 8.370 nan 0.000 0.452 245 W N 0.589 121.894 121.300 0.008 0.000 2.584 245 W HA 0.180 4.840 4.660 -0.000 0.000 0.264 245 W C 2.103 178.628 176.519 0.011 0.000 1.264 245 W CA -0.062 57.271 57.345 -0.019 0.000 1.306 245 W CB -0.208 29.185 29.460 -0.110 0.000 1.110 245 W HN -0.058 nan 8.180 nan 0.000 0.606 246 L N -0.886 120.449 121.223 0.187 0.000 2.275 246 L HA -0.211 4.128 4.340 -0.000 0.000 0.215 246 L C 2.134 179.111 176.870 0.178 0.000 1.119 246 L CA 1.095 56.047 54.840 0.187 0.000 0.790 246 L CB -0.570 41.609 42.059 0.201 0.000 0.919 246 L HN 0.108 nan 8.230 nan 0.000 0.443 247 Y N 0.444 120.747 120.300 0.005 0.000 2.301 247 Y HA -0.051 4.498 4.550 -0.000 0.000 0.295 247 Y C 2.606 178.459 175.900 -0.079 0.000 1.119 247 Y CA 1.081 59.157 58.100 -0.040 0.000 1.162 247 Y CB 0.091 38.505 38.460 -0.077 0.000 1.046 247 Y HN -0.084 nan 8.280 nan 0.000 0.538 248 R N 0.287 120.726 120.500 -0.102 0.000 2.153 248 R HA 0.070 4.410 4.340 -0.000 0.000 0.218 248 R C 0.725 177.015 176.300 -0.017 0.000 1.072 248 R CA 0.462 56.422 56.100 -0.234 0.000 0.990 248 R CB -0.258 29.633 30.300 -0.682 0.000 0.889 248 R HN 0.285 nan 8.270 nan 0.000 0.452 249 I N 3.061 123.720 120.570 0.147 0.000 2.845 249 I HA -0.158 4.012 4.170 -0.000 0.000 0.296 249 I C -0.366 175.796 176.117 0.075 0.000 1.216 249 I CA 0.352 61.762 61.300 0.184 0.000 1.438 249 I CB 0.238 38.341 38.000 0.172 0.000 1.342 249 I HN 0.286 nan 8.210 nan 0.000 0.577 250 N N 3.762 122.510 118.700 0.079 0.000 3.278 250 N HA 0.162 4.901 4.740 -0.000 0.000 0.307 250 N C 0.133 175.674 175.510 0.051 0.000 1.551 250 N CA -0.646 52.429 53.050 0.042 0.000 0.794 250 N CB 0.253 38.751 38.487 0.019 0.000 1.770 250 N HN 0.554 nan 8.380 nan 0.000 0.612 251 E N -0.182 120.040 120.200 0.037 0.000 2.058 251 E HA -0.306 4.043 4.350 -0.000 0.000 0.194 251 E C 1.046 177.672 176.600 0.044 0.000 0.997 251 E CA 1.778 58.199 56.400 0.034 0.000 0.801 251 E CB -0.196 29.519 29.700 0.024 0.000 0.746 251 E HN 0.583 nan 8.360 nan 0.000 0.450 252 N N -0.439 118.292 118.700 0.052 0.000 2.120 252 N HA -0.156 4.583 4.740 -0.000 0.000 0.188 252 N C 1.729 177.298 175.510 0.097 0.000 1.024 252 N CA 1.644 54.732 53.050 0.065 0.000 0.852 252 N CB 0.001 38.528 38.487 0.067 0.000 1.003 252 N HN 0.029 nan 8.380 nan 0.000 0.424 253 V N 0.773 120.755 119.914 0.113 0.000 2.343 253 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 253 V C 2.199 178.383 176.094 0.150 0.000 1.051 253 V CA 1.421 63.807 62.300 0.144 0.000 1.036 253 V CB -0.502 31.372 31.823 0.084 0.000 0.654 253 V HN 0.358 nan 8.190 nan 0.000 0.451 254 I N -0.045 120.579 120.570 0.088 0.000 2.226 254 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 254 I C 2.763 178.914 176.117 0.056 0.000 1.100 254 I CA 1.874 63.211 61.300 0.062 0.000 1.374 254 I CB -0.443 37.572 38.000 0.025 0.000 1.057 254 I HN 0.256 nan 8.210 nan 0.000 0.413 255 R N 1.010 121.538 120.500 0.046 0.000 2.091 255 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 255 R C 2.243 178.559 176.300 0.026 0.000 1.136 255 R CA 2.295 58.410 56.100 0.025 0.000 0.959 255 R CB -0.347 29.966 30.300 0.021 0.000 0.856 255 R HN 0.477 nan 8.270 nan 0.000 0.437 256 T N -2.991 111.599 114.554 0.060 0.000 3.054 256 T HA 0.003 4.353 4.350 -0.000 0.000 0.259 256 T C 1.309 175.958 174.700 -0.085 0.000 1.092 256 T CA 0.538 62.637 62.100 -0.002 0.000 1.121 256 T CB -0.087 68.791 68.868 0.017 0.000 0.912 256 T HN 0.298 nan 8.240 nan 0.000 0.489 257 Y N 1.564 121.844 120.300 -0.034 0.000 2.498 257 Y HA 0.649 5.199 4.550 -0.000 0.000 0.259 257 Y C 1.682 177.564 175.900 -0.030 0.000 1.086 257 Y CA -0.930 57.145 58.100 -0.041 0.000 1.287 257 Y CB -0.014 38.409 38.460 -0.063 0.000 1.146 257 Y HN 0.271 nan 8.280 nan 0.000 0.523 258 A N 1.668 124.553 122.820 0.109 0.000 2.546 258 A HA 0.145 4.465 4.320 -0.000 0.000 0.243 258 A C 0.072 177.685 177.584 0.048 0.000 1.063 258 A CA 0.258 52.326 52.037 0.052 0.000 0.757 258 A CB -0.181 18.817 19.000 -0.003 0.000 0.991 258 A HN 0.349 nan 8.150 nan 0.000 0.503 259 K N 2.166 122.612 120.400 0.077 0.000 2.579 259 K HA 0.503 4.823 4.320 -0.000 0.000 0.225 259 K C -1.371 175.352 176.600 0.205 0.000 0.992 259 K CA -0.250 56.124 56.287 0.144 0.000 1.018 259 K CB 1.663 34.268 32.500 0.174 0.000 1.249 259 K HN 0.487 nan 8.250 nan 0.000 0.489 260 V N 2.759 122.772 119.914 0.165 0.000 3.012 260 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 260 V C -1.881 174.333 176.094 0.201 0.000 1.166 260 V CA -0.662 61.716 62.300 0.131 0.000 0.974 260 V CB 2.141 33.976 31.823 0.019 0.000 1.040 260 V HN 0.835 nan 8.190 nan 0.000 0.428 261 R N 3.328 123.978 120.500 0.251 0.000 2.707 261 R HA 0.619 4.958 4.340 -0.000 0.000 0.272 261 R C -1.182 175.263 176.300 0.242 0.000 1.011 261 R CA -0.842 55.413 56.100 0.258 0.000 0.893 261 R CB 2.112 32.555 30.300 0.238 0.000 1.233 261 R HN 0.705 nan 8.270 nan 0.000 0.464 262 E N 1.771 122.030 120.200 0.098 0.000 2.283 262 E HA 0.273 4.622 4.350 -0.000 0.000 0.278 262 E C -0.726 175.789 176.600 -0.141 0.000 1.027 262 E CA -0.708 55.506 56.400 -0.309 0.000 0.843 262 E CB 1.544 30.995 29.700 -0.414 0.000 1.062 262 E HN 0.359 nan 8.360 nan 0.000 0.401 263 V N 4.112 123.930 119.914 -0.160 0.000 2.837 263 V HA 0.264 4.383 4.120 -0.000 0.000 0.310 263 V C -0.084 175.970 176.094 -0.066 0.000 1.059 263 V CA -0.273 62.005 62.300 -0.038 0.000 1.004 263 V CB 1.285 33.137 31.823 0.049 0.000 1.045 263 V HN 1.014 nan 8.190 nan 0.000 0.465 264 E N 0.000 120.184 120.200 -0.027 0.000 2.725 264 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 264 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 264 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440