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 1v6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVDLNSDLG ESFGRYKLGL DEEVMKYITS ANVACGWHAG DPLVMRKTVR DATA SEQUENCE LAKENDVQVG AHPGYPDLMG FGRRYMKLTP EEARNYILYQ VGALYAFAKA DATA SEQUENCE EGLELQHVKP HGALYNAMVK EEDLARAVIE GILDFDKDLI LVTLSNSRVA DATA SEQUENCE DIAEEMGLKV AHEVFADRAY NPDGTLVPXX XXXAVIEDKE EIAERVISMV DATA SEQUENCE KDGGIRAING EWVDLKVDTI CVHGDNPKAV EITSYIRKVL EEEGVKIVPM DATA SEQUENCE KEFI 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 0.000 176.211 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 R N 2.243 122.599 120.500 -0.240 0.000 2.725 2 R HA 0.933 5.276 4.340 0.005 0.000 0.277 2 R C -2.311 173.730 176.300 -0.432 0.000 0.987 2 R CA -0.826 55.066 56.100 -0.346 0.000 0.901 2 R CB 2.243 32.237 30.300 -0.511 0.000 1.207 2 R HN 0.622 nan 8.270 nan 0.000 0.463 3 V N 1.361 121.096 119.914 -0.297 0.000 3.147 3 V HA 0.374 4.498 4.120 0.005 0.000 0.299 3 V C -1.653 174.477 176.094 0.060 0.000 1.302 3 V CA -0.728 61.485 62.300 -0.145 0.000 1.015 3 V CB 2.286 34.061 31.823 -0.080 0.000 1.086 3 V HN 0.981 nan 8.190 nan 0.000 0.437 4 D N 4.113 124.628 120.400 0.192 0.000 2.198 4 D HA 0.482 5.125 4.640 0.005 0.000 0.247 4 D C -1.313 175.013 176.300 0.044 0.000 1.010 4 D CA -0.356 53.740 54.000 0.160 0.000 0.880 4 D CB 1.998 42.902 40.800 0.173 0.000 1.209 4 D HN 0.527 nan 8.370 nan 0.000 0.451 5 L N 3.229 124.462 121.223 0.017 0.000 2.319 5 L HA 0.327 4.670 4.340 0.005 0.000 0.281 5 L C -0.261 176.589 176.870 -0.034 0.000 1.005 5 L CA -0.928 53.903 54.840 -0.015 0.000 0.828 5 L CB 1.344 43.408 42.059 0.008 0.000 1.227 5 L HN 0.436 nan 8.230 nan 0.000 0.415 6 N N 1.624 120.279 118.700 -0.075 0.000 2.384 6 N HA 0.665 5.409 4.740 0.005 0.000 0.301 6 N C -1.077 174.385 175.510 -0.080 0.000 1.133 6 N CA -0.563 52.441 53.050 -0.078 0.000 0.853 6 N CB 2.285 40.698 38.487 -0.123 0.000 1.241 6 N HN 0.347 nan 8.380 nan 0.000 0.502 7 S N -0.111 115.563 115.700 -0.045 0.000 2.536 7 S HA 0.303 4.777 4.470 0.005 0.000 0.271 7 S C -2.044 172.535 174.600 -0.035 0.000 1.134 7 S CA -0.865 57.309 58.200 -0.043 0.000 0.897 7 S CB 0.684 63.883 63.200 -0.002 0.000 1.094 7 S HN 0.577 nan 8.310 nan 0.000 0.473 8 D N 3.610 123.991 120.400 -0.032 0.000 2.339 8 D HA 0.410 5.053 4.640 0.005 0.000 0.256 8 D C -0.062 176.266 176.300 0.046 0.000 1.214 8 D CA 0.287 54.230 54.000 -0.094 0.000 0.877 8 D CB 0.492 41.277 40.800 -0.025 0.000 1.111 8 D HN 0.397 nan 8.370 nan 0.000 0.478 9 L N -0.353 120.889 121.223 0.032 0.000 2.235 9 L HA 0.611 4.954 4.340 0.005 0.000 0.260 9 L C 1.310 178.221 176.870 0.068 0.000 1.025 9 L CA -1.414 53.466 54.840 0.066 0.000 0.836 9 L CB 1.450 43.536 42.059 0.046 0.000 1.395 9 L HN 0.536 nan 8.230 nan 0.000 0.443 10 G N 0.267 109.101 108.800 0.057 0.000 2.249 10 G HA2 -0.237 3.727 3.960 0.005 0.000 0.273 10 G HA3 -0.237 3.727 3.960 0.005 0.000 0.273 10 G C 0.441 175.379 174.900 0.063 0.000 1.036 10 G CA 0.380 45.500 45.100 0.033 0.000 0.824 10 G HN 0.769 nan 8.290 nan 0.000 0.504 11 E N -0.120 120.158 120.200 0.130 0.000 2.479 11 E HA 0.112 4.466 4.350 0.005 0.000 0.193 11 E C 1.171 177.916 176.600 0.241 0.000 1.049 11 E CA 0.226 56.750 56.400 0.207 0.000 0.870 11 E CB 0.254 30.178 29.700 0.373 0.000 0.944 11 E HN 0.521 nan 8.360 nan 0.000 0.492 12 S N 0.762 116.566 115.700 0.173 0.000 2.617 12 S HA 0.357 4.830 4.470 0.005 0.000 0.259 12 S C -0.357 174.404 174.600 0.267 0.000 1.301 12 S CA -0.182 58.135 58.200 0.194 0.000 0.984 12 S CB 0.551 63.818 63.200 0.112 0.000 0.954 12 S HN 0.256 nan 8.310 nan 0.000 0.572 13 F N -0.479 119.551 119.950 0.133 0.000 2.622 13 F HA 0.501 5.031 4.527 0.005 0.000 0.318 13 F C 0.460 176.327 175.800 0.111 0.000 1.135 13 F CA 0.450 58.523 58.000 0.121 0.000 1.015 13 F CB 0.283 39.381 39.000 0.163 0.000 1.275 13 F HN 0.815 nan 8.300 nan 0.000 0.457 14 G N 5.271 113.555 108.800 -0.860 0.000 2.665 14 G HA2 -0.474 3.489 3.960 0.005 0.000 0.326 14 G HA3 -0.474 3.489 3.960 0.005 0.000 0.326 14 G C 0.942 175.621 174.900 -0.369 0.000 1.231 14 G CA 1.114 45.814 45.100 -0.666 0.000 0.992 14 G HN 1.079 nan 8.290 nan 0.000 0.549 15 R N 0.039 120.255 120.500 -0.473 0.000 2.189 15 R HA 0.152 4.495 4.340 0.005 0.000 0.218 15 R C 0.632 176.681 176.300 -0.418 0.000 1.074 15 R CA 0.919 56.725 56.100 -0.490 0.000 0.991 15 R CB -0.387 29.526 30.300 -0.645 0.000 0.883 15 R HN 0.524 nan 8.270 nan 0.000 0.457 16 Y N 1.221 121.545 120.300 0.041 0.000 2.365 16 Y HA 0.262 4.815 4.550 0.005 0.000 0.340 16 Y C 0.061 175.991 175.900 0.050 0.000 1.016 16 Y CA -0.826 57.310 58.100 0.061 0.000 1.196 16 Y CB 0.702 39.228 38.460 0.110 0.000 1.167 16 Y HN -0.136 nan 8.280 nan 0.000 0.509 17 K N 4.226 124.724 120.400 0.162 0.000 2.234 17 K HA 0.529 4.852 4.320 0.005 0.000 0.277 17 K C -1.725 174.941 176.600 0.110 0.000 1.038 17 K CA -0.740 55.610 56.287 0.105 0.000 0.888 17 K CB 0.618 33.154 32.500 0.060 0.000 1.091 17 K HN 0.671 nan 8.250 nan 0.000 0.467 18 L N 4.501 125.788 121.223 0.106 0.000 2.356 18 L HA 0.609 4.953 4.340 0.005 0.000 0.277 18 L C -0.199 176.723 176.870 0.087 0.000 0.996 18 L CA 0.872 55.764 54.840 0.087 0.000 0.822 18 L CB 1.468 43.584 42.059 0.096 0.000 1.256 18 L HN 0.945 nan 8.230 nan 0.000 0.413 19 G N 3.882 112.725 108.800 0.072 0.000 2.760 19 G HA2 -0.158 3.805 3.960 0.005 0.000 0.246 19 G HA3 -0.158 3.805 3.960 0.005 0.000 0.246 19 G C -0.837 174.105 174.900 0.071 0.000 1.359 19 G CA -0.262 44.886 45.100 0.080 0.000 0.861 19 G HN 0.810 nan 8.290 nan 0.000 0.541 20 L N 0.793 122.062 121.223 0.076 0.000 2.637 20 L HA 0.280 4.623 4.340 0.005 0.000 0.241 20 L C 0.751 177.664 176.870 0.071 0.000 1.398 20 L CA -0.692 54.189 54.840 0.068 0.000 0.895 20 L CB 0.969 43.071 42.059 0.073 0.000 1.183 20 L HN 0.539 nan 8.230 nan 0.000 0.497 21 D N 0.651 121.089 120.400 0.063 0.000 2.126 21 D HA -0.262 4.381 4.640 0.005 0.000 0.190 21 D C 1.767 178.091 176.300 0.041 0.000 1.001 21 D CA 1.599 55.632 54.000 0.055 0.000 0.841 21 D CB 0.337 41.163 40.800 0.044 0.000 0.949 21 D HN 0.507 nan 8.370 nan 0.000 0.446 22 E N 0.074 120.291 120.200 0.029 0.000 2.110 22 E HA -0.187 4.166 4.350 0.005 0.000 0.193 22 E C 1.773 178.376 176.600 0.004 0.000 0.988 22 E CA 0.842 57.249 56.400 0.011 0.000 0.804 22 E CB 0.245 29.949 29.700 0.007 0.000 0.745 22 E HN 0.172 nan 8.360 nan 0.000 0.458 23 E N 0.157 120.376 120.200 0.031 0.000 2.047 23 E HA -0.128 4.225 4.350 0.005 0.000 0.191 23 E C 2.136 178.781 176.600 0.076 0.000 0.987 23 E CA 0.689 57.117 56.400 0.048 0.000 0.799 23 E CB -0.469 29.286 29.700 0.092 0.000 0.752 23 E HN 0.174 nan 8.360 nan 0.000 0.449 24 V N 1.039 121.030 119.914 0.128 0.000 2.809 24 V HA -0.164 3.959 4.120 0.005 0.000 0.256 24 V C 2.154 178.318 176.094 0.116 0.000 1.080 24 V CA 1.097 63.521 62.300 0.207 0.000 1.102 24 V CB -0.264 31.659 31.823 0.167 0.000 0.705 24 V HN 0.162 nan 8.190 nan 0.000 0.475 25 M N -0.018 119.602 119.600 0.032 0.000 2.446 25 M HA -0.103 4.380 4.480 0.005 0.000 0.263 25 M C 1.740 177.998 176.300 -0.070 0.000 1.066 25 M CA 1.715 57.014 55.300 -0.001 0.000 1.087 25 M CB -0.457 32.139 32.600 -0.005 0.000 1.406 25 M HN 0.211 nan 8.290 nan 0.000 0.459 26 K N -1.702 118.577 120.400 -0.201 0.000 2.432 26 K HA -0.058 4.265 4.320 0.005 0.000 0.196 26 K C 0.512 176.818 176.600 -0.490 0.000 1.038 26 K CA 0.806 56.852 56.287 -0.400 0.000 0.986 26 K CB 0.146 32.278 32.500 -0.614 0.000 0.782 26 K HN 0.405 nan 8.250 nan 0.000 0.485 27 Y N 0.126 120.437 120.300 0.018 0.000 2.467 27 Y HA 0.233 4.785 4.550 0.004 0.000 0.259 27 Y C 1.069 176.974 175.900 0.009 0.000 1.084 27 Y CA -1.062 57.047 58.100 0.015 0.000 1.275 27 Y CB 0.213 38.684 38.460 0.019 0.000 1.208 27 Y HN -0.064 nan 8.280 nan 0.000 0.511 28 I N -1.585 119.065 120.570 0.133 0.000 2.934 28 I HA 0.406 4.580 4.170 0.005 0.000 0.315 28 I C 1.133 177.280 176.117 0.050 0.000 0.997 28 I CA -0.095 61.253 61.300 0.080 0.000 1.184 28 I CB 1.653 39.689 38.000 0.059 0.000 1.400 28 I HN 0.046 nan 8.210 nan 0.000 0.549 29 T N -1.699 112.878 114.554 0.039 0.000 2.969 29 T HA 0.284 4.638 4.350 0.005 0.000 0.250 29 T C 0.630 175.348 174.700 0.029 0.000 1.021 29 T CA -0.098 62.023 62.100 0.036 0.000 1.003 29 T CB -0.038 68.857 68.868 0.045 0.000 1.040 29 T HN 0.562 nan 8.240 nan 0.000 0.492 30 S N 0.725 116.436 115.700 0.018 0.000 2.547 30 S HA 0.790 5.263 4.470 0.005 0.000 0.281 30 S C -0.956 173.687 174.600 0.072 0.000 1.118 30 S CA -0.849 57.374 58.200 0.039 0.000 0.947 30 S CB 1.822 64.963 63.200 -0.097 0.000 1.053 30 S HN 0.709 nan 8.310 nan 0.000 0.482 31 A N 3.041 125.945 122.820 0.140 0.000 2.318 31 A HA 0.721 5.044 4.320 0.005 0.000 0.324 31 A C -0.689 176.980 177.584 0.142 0.000 1.170 31 A CA -0.935 51.163 52.037 0.101 0.000 0.810 31 A CB 0.501 19.538 19.000 0.062 0.000 1.198 31 A HN 0.727 nan 8.150 nan 0.000 0.484 32 N N 2.228 120.970 118.700 0.071 0.000 2.527 32 N HA 0.327 5.070 4.740 0.005 0.000 0.236 32 N C -0.864 174.639 175.510 -0.012 0.000 0.999 32 N CA -0.205 52.861 53.050 0.026 0.000 0.935 32 N CB 1.665 40.063 38.487 -0.148 0.000 1.132 32 N HN 0.288 nan 8.380 nan 0.000 0.511 33 V N 1.338 121.273 119.914 0.034 0.000 2.432 33 V HA 0.376 4.499 4.120 0.005 0.000 0.275 33 V C 0.985 177.138 176.094 0.099 0.000 1.043 33 V CA -1.068 61.258 62.300 0.042 0.000 0.925 33 V CB 0.816 32.634 31.823 -0.007 0.000 0.985 33 V HN 0.673 nan 8.190 nan 0.000 0.466 34 A N 3.673 126.552 122.820 0.098 0.000 2.466 34 A HA 0.133 4.457 4.320 0.005 0.000 0.238 34 A C 0.855 178.421 177.584 -0.030 0.000 1.074 34 A CA -0.059 52.003 52.037 0.041 0.000 0.774 34 A CB 0.001 18.892 19.000 -0.182 0.000 1.015 34 A HN 1.004 nan 8.150 nan 0.000 0.498 35 C N 0.944 120.226 119.300 -0.030 0.000 2.778 35 C HA 0.542 5.005 4.460 0.005 0.000 0.294 35 C C 1.708 176.754 174.990 0.093 0.000 1.331 35 C CA 0.119 59.132 59.018 -0.008 0.000 1.741 35 C CB -1.067 26.636 27.740 -0.062 0.000 2.106 35 C HN 1.648 nan 8.230 nan 0.000 0.603 36 G N -0.226 108.624 108.800 0.083 0.000 2.176 36 G HA2 -0.291 3.672 3.960 0.005 0.000 0.253 36 G HA3 -0.291 3.672 3.960 0.005 0.000 0.253 36 G C 0.436 175.534 174.900 0.329 0.000 0.979 36 G CA 0.444 45.674 45.100 0.216 0.000 0.641 36 G HN 0.486 nan 8.290 nan 0.000 0.530 37 W N 0.083 121.342 121.300 -0.067 0.000 2.644 37 W HA 0.281 4.945 4.660 0.006 0.000 0.279 37 W C 2.461 178.933 176.519 -0.079 0.000 1.164 37 W CA 1.678 58.987 57.345 -0.058 0.000 1.457 37 W CB -0.563 28.882 29.460 -0.025 0.000 1.087 37 W HN 0.606 nan 8.180 nan 0.000 0.573 38 H N -1.986 117.114 119.070 0.050 0.000 2.654 38 H HA 0.633 5.192 4.556 0.005 0.000 0.264 38 H C 0.251 175.447 175.328 -0.221 0.000 0.954 38 H CA 1.118 57.084 56.048 -0.137 0.000 1.199 38 H CB 0.378 29.962 29.762 -0.297 0.000 1.446 38 H HN -0.072 nan 8.280 nan 0.000 0.516 39 A N -0.223 122.167 122.820 -0.717 0.000 2.490 39 A HA 0.529 4.853 4.320 0.005 0.000 0.292 39 A C -0.113 177.357 177.584 -0.190 0.000 1.047 39 A CA 0.004 51.807 52.037 -0.391 0.000 0.632 39 A CB 0.509 19.235 19.000 -0.458 0.000 1.323 39 A HN 1.024 nan 8.150 nan 0.000 0.448 40 G N -0.217 108.632 108.800 0.083 0.000 2.814 40 G HA2 0.520 4.483 3.960 0.005 0.000 0.677 40 G HA3 0.520 4.483 3.960 0.005 0.000 0.677 40 G C -0.821 174.177 174.900 0.164 0.000 1.429 40 G CA 0.932 46.077 45.100 0.076 0.000 0.868 40 G HN 2.798 nan 8.290 nan 0.000 0.553 41 D N -1.076 119.330 120.400 0.011 0.000 2.665 41 D HA 0.617 5.260 4.640 0.005 0.000 0.287 41 D C -2.016 174.204 176.300 -0.133 0.000 1.266 41 D CA -0.907 53.080 54.000 -0.020 0.000 0.830 41 D CB 0.492 41.207 40.800 -0.142 0.000 1.356 41 D HN 0.247 nan 8.370 nan 0.000 0.437 42 P HA -0.099 nan 4.420 nan 0.000 0.216 42 P C 1.515 178.692 177.300 -0.205 0.000 1.154 42 P CA 1.355 64.382 63.100 -0.121 0.000 0.865 42 P CB 0.170 31.957 31.700 0.145 0.000 0.789 43 L N -1.500 119.655 121.223 -0.113 0.000 2.056 43 L HA -0.123 4.220 4.340 0.005 0.000 0.207 43 L C 2.343 179.131 176.870 -0.136 0.000 1.078 43 L CA 1.235 56.019 54.840 -0.092 0.000 0.749 43 L CB -1.003 41.009 42.059 -0.078 0.000 0.901 43 L HN -0.120 nan 8.230 nan 0.000 0.433 44 V N -0.329 119.491 119.914 -0.157 0.000 2.427 44 V HA -0.288 3.836 4.120 0.005 0.000 0.248 44 V C 2.452 178.431 176.094 -0.193 0.000 1.051 44 V CA 1.709 63.930 62.300 -0.131 0.000 1.048 44 V CB -0.359 31.413 31.823 -0.086 0.000 0.666 44 V HN 0.374 nan 8.190 nan 0.000 0.456 45 M N -0.615 118.769 119.600 -0.359 0.000 2.086 45 M HA -0.171 4.312 4.480 0.005 0.000 0.261 45 M C 2.421 178.440 176.300 -0.468 0.000 1.067 45 M CA 1.899 56.877 55.300 -0.538 0.000 1.116 45 M CB -0.442 31.533 32.600 -1.042 0.000 1.348 45 M HN 0.145 nan 8.290 nan 0.000 0.407 46 R N 0.995 121.223 120.500 -0.452 0.000 2.073 46 R HA -0.147 4.196 4.340 0.005 0.000 0.234 46 R C 1.961 178.253 176.300 -0.013 0.000 1.134 46 R CA 1.851 57.943 56.100 -0.013 0.000 0.952 46 R CB -0.462 29.935 30.300 0.161 0.000 0.850 46 R HN 0.297 nan 8.270 nan 0.000 0.433 47 K N -1.036 119.334 120.400 -0.051 0.000 2.057 47 K HA -0.105 4.218 4.320 0.005 0.000 0.207 47 K C 1.624 178.209 176.600 -0.025 0.000 1.049 47 K CA 1.991 58.261 56.287 -0.029 0.000 0.931 47 K CB -0.183 32.295 32.500 -0.035 0.000 0.714 47 K HN 0.230 nan 8.250 nan 0.000 0.440 48 T N 0.475 115.002 114.554 -0.046 0.000 2.777 48 T HA -0.091 4.262 4.350 0.005 0.000 0.266 48 T C 1.842 176.535 174.700 -0.011 0.000 1.040 48 T CA 1.325 63.409 62.100 -0.027 0.000 1.141 48 T CB -0.090 68.755 68.868 -0.037 0.000 0.868 48 T HN 0.008 nan 8.240 nan 0.000 0.444 49 V N 1.333 121.241 119.914 -0.011 0.000 2.427 49 V HA -0.127 3.996 4.120 0.005 0.000 0.248 49 V C 2.621 178.727 176.094 0.021 0.000 1.051 49 V CA 1.493 63.804 62.300 0.018 0.000 1.048 49 V CB -0.548 31.309 31.823 0.057 0.000 0.666 49 V HN 0.362 nan 8.190 nan 0.000 0.456 50 R N -0.385 120.127 120.500 0.020 0.000 2.081 50 R HA -0.085 4.258 4.340 0.005 0.000 0.235 50 R C 2.310 178.615 176.300 0.008 0.000 1.131 50 R CA 1.390 57.499 56.100 0.016 0.000 0.960 50 R CB -0.393 29.916 30.300 0.015 0.000 0.856 50 R HN 0.409 nan 8.270 nan 0.000 0.436 51 L N 0.004 121.230 121.223 0.004 0.000 2.046 51 L HA -0.169 4.174 4.340 0.005 0.000 0.208 51 L C 2.668 179.540 176.870 0.003 0.000 1.077 51 L CA 1.212 56.053 54.840 0.001 0.000 0.747 51 L CB -0.592 41.468 42.059 0.001 0.000 0.896 51 L HN 0.272 nan 8.230 nan 0.000 0.432 52 A N 0.160 122.985 122.820 0.009 0.000 1.877 52 A HA -0.272 4.051 4.320 0.005 0.000 0.216 52 A C 2.395 179.987 177.584 0.012 0.000 1.186 52 A CA 2.054 54.099 52.037 0.014 0.000 0.620 52 A CB -0.481 18.532 19.000 0.023 0.000 0.822 52 A HN 0.336 nan 8.150 nan 0.000 0.443 53 K N -0.028 120.379 120.400 0.012 0.000 2.032 53 K HA -0.210 4.113 4.320 0.005 0.000 0.209 53 K C 1.805 178.407 176.600 0.004 0.000 1.048 53 K CA 1.829 58.122 56.287 0.010 0.000 0.927 53 K CB -0.219 32.286 32.500 0.009 0.000 0.712 53 K HN 0.651 nan 8.250 nan 0.000 0.441 54 E N -0.111 120.090 120.200 0.001 0.000 2.268 54 E HA -0.101 4.252 4.350 0.005 0.000 0.195 54 E C 1.083 177.677 176.600 -0.010 0.000 0.995 54 E CA 0.573 56.970 56.400 -0.005 0.000 0.836 54 E CB 0.037 29.733 29.700 -0.006 0.000 0.763 54 E HN 0.343 nan 8.360 nan 0.000 0.491 55 N N 1.136 119.830 118.700 -0.010 0.000 2.230 55 N HA -0.039 4.704 4.740 0.005 0.000 0.202 55 N C -0.538 174.967 175.510 -0.009 0.000 1.119 55 N CA 0.200 53.239 53.050 -0.019 0.000 0.851 55 N CB 0.617 39.088 38.487 -0.028 0.000 0.990 55 N HN 0.029 nan 8.380 nan 0.000 0.497 56 D N 0.443 120.843 120.400 0.000 0.000 2.708 56 D HA -0.157 4.486 4.640 0.005 0.000 0.236 56 D C -1.127 175.182 176.300 0.016 0.000 1.146 56 D CA 0.378 54.383 54.000 0.008 0.000 0.662 56 D CB -1.035 39.769 40.800 0.006 0.000 1.059 56 D HN -0.093 nan 8.370 nan 0.000 0.428 57 V N 1.368 121.294 119.914 0.020 0.000 2.483 57 V HA 0.378 4.501 4.120 0.005 0.000 0.295 57 V C 0.569 176.691 176.094 0.045 0.000 1.035 57 V CA -0.864 61.454 62.300 0.031 0.000 0.896 57 V CB 1.881 33.721 31.823 0.029 0.000 0.986 57 V HN 0.101 nan 8.190 nan 0.000 0.447 58 Q N 2.462 122.299 119.800 0.062 0.000 2.327 58 Q HA 0.411 4.755 4.340 0.005 0.000 0.254 58 Q C -0.521 175.552 176.000 0.122 0.000 0.952 58 Q CA -0.165 55.691 55.803 0.087 0.000 0.884 58 Q CB 1.733 30.529 28.738 0.098 0.000 1.224 58 Q HN 0.504 nan 8.270 nan 0.000 0.422 59 V N 1.214 121.182 119.914 0.090 0.000 2.435 59 V HA 0.792 4.915 4.120 0.005 0.000 0.290 59 V C 0.430 176.477 176.094 -0.079 0.000 1.030 59 V CA -0.470 61.855 62.300 0.041 0.000 0.881 59 V CB 1.682 33.518 31.823 0.023 0.000 0.983 59 V HN 0.849 nan 8.190 nan 0.000 0.445 60 G N 2.420 111.034 108.800 -0.310 0.000 2.642 60 G HA2 0.736 4.699 3.960 0.005 0.000 0.293 60 G HA3 0.736 4.699 3.960 0.005 0.000 0.293 60 G C -0.865 173.799 174.900 -0.393 0.000 1.341 60 G CA -0.390 44.200 45.100 -0.851 0.000 0.916 60 G HN 1.013 nan 8.290 nan 0.000 0.474 61 A N -0.173 122.483 122.820 -0.273 0.000 2.327 61 A HA 0.593 4.916 4.320 0.005 0.000 0.283 61 A C -0.479 177.132 177.584 0.046 0.000 1.127 61 A CA -0.400 51.583 52.037 -0.089 0.000 0.810 61 A CB 0.696 19.633 19.000 -0.106 0.000 1.066 61 A HN 0.869 nan 8.150 nan 0.000 0.492 62 H N 2.695 121.754 119.070 -0.017 0.000 2.348 62 H HA 0.392 4.952 4.556 0.006 0.000 0.232 62 H C -2.692 172.678 175.328 0.071 0.000 1.419 62 H CA -2.156 53.928 56.048 0.060 0.000 1.416 62 H CB 0.580 30.411 29.762 0.114 0.000 1.510 62 H HN 0.440 nan 8.280 nan 0.000 0.507 63 P HA 0.365 nan 4.420 nan 0.000 0.274 63 P C 0.164 177.343 177.300 -0.202 0.000 1.231 63 P CA -0.000 63.021 63.100 -0.131 0.000 0.790 63 P CB 2.296 33.890 31.700 -0.176 0.000 0.951 64 G N 0.405 109.142 108.800 -0.104 0.000 2.788 64 G HA2 0.466 4.429 3.960 0.005 0.000 0.293 64 G HA3 0.466 4.429 3.960 0.005 0.000 0.293 64 G C -1.521 173.414 174.900 0.058 0.000 1.392 64 G CA -0.569 44.432 45.100 -0.165 0.000 0.810 64 G HN 0.260 nan 8.290 nan 0.000 0.508 65 Y N 0.759 121.152 120.300 0.155 0.000 2.357 65 Y HA 0.308 4.862 4.550 0.006 0.000 0.340 65 Y C -1.336 174.727 175.900 0.270 0.000 1.260 65 Y CA -1.724 56.509 58.100 0.221 0.000 1.425 65 Y CB 0.749 39.272 38.460 0.104 0.000 1.326 65 Y HN 0.145 nan 8.280 nan 0.000 0.580 66 P HA 0.053 nan 4.420 nan 0.000 0.237 66 P C -0.877 176.391 177.300 -0.053 0.000 1.788 66 P CA 0.258 63.328 63.100 -0.049 0.000 1.061 66 P CB 0.043 31.446 31.700 -0.494 0.000 1.967 67 D N 2.126 122.549 120.400 0.039 0.000 2.527 67 D HA 0.127 4.771 4.640 0.005 0.000 0.242 67 D C 0.909 177.221 176.300 0.020 0.000 1.285 67 D CA -0.375 53.633 54.000 0.013 0.000 0.886 67 D CB 0.212 41.048 40.800 0.059 0.000 1.402 67 D HN -0.068 nan 8.370 nan 0.000 0.528 68 L N 1.729 122.910 121.223 -0.070 0.000 2.017 68 L HA -0.067 4.276 4.340 0.005 0.000 0.208 68 L C 2.506 179.337 176.870 -0.065 0.000 1.073 68 L CA 0.940 55.705 54.840 -0.125 0.000 0.745 68 L CB -0.277 41.596 42.059 -0.309 0.000 0.894 68 L HN 0.440 nan 8.230 nan 0.000 0.432 69 M N -0.295 119.264 119.600 -0.068 0.000 2.106 69 M HA -0.175 4.308 4.480 0.005 0.000 0.259 69 M C 1.672 177.984 176.300 0.020 0.000 1.068 69 M CA 2.153 57.428 55.300 -0.043 0.000 1.100 69 M CB -0.318 32.256 32.600 -0.044 0.000 1.351 69 M HN 0.255 nan 8.290 nan 0.000 0.404 70 G N -2.094 106.744 108.800 0.063 0.000 3.189 70 G HA2 -0.011 3.952 3.960 0.005 0.000 0.225 70 G HA3 -0.011 3.952 3.960 0.005 0.000 0.225 70 G C 0.290 175.351 174.900 0.267 0.000 1.159 70 G CA -0.342 44.832 45.100 0.122 0.000 0.763 70 G HN 0.594 nan 8.290 nan 0.000 0.549 71 F N 0.340 120.331 119.950 0.069 0.000 3.100 71 F HA -0.270 4.260 4.527 0.005 0.000 0.283 71 F C 1.571 177.557 175.800 0.309 0.000 0.900 71 F CA 0.695 58.791 58.000 0.159 0.000 1.010 71 F CB -1.090 37.997 39.000 0.145 0.000 1.029 71 F HN 0.700 nan 8.300 nan 0.000 0.637 72 G N 1.066 110.000 108.800 0.225 0.000 2.187 72 G HA2 -0.398 3.565 3.960 0.005 0.000 0.261 72 G HA3 -0.398 3.565 3.960 0.005 0.000 0.261 72 G C 0.989 176.027 174.900 0.230 0.000 1.000 72 G CA 0.429 45.672 45.100 0.238 0.000 0.718 72 G HN 0.653 nan 8.290 nan 0.000 0.519 73 R N -0.531 120.107 120.500 0.229 0.000 2.426 73 R HA 0.193 4.536 4.340 0.005 0.000 0.263 73 R C 0.776 177.167 176.300 0.152 0.000 0.961 73 R CA -0.080 56.117 56.100 0.162 0.000 1.086 73 R CB 0.398 30.809 30.300 0.185 0.000 1.186 73 R HN 0.316 nan 8.270 nan 0.000 0.537 74 R N 0.490 121.093 120.500 0.171 0.000 2.534 74 R HA 0.156 4.499 4.340 0.005 0.000 0.301 74 R C -1.135 175.208 176.300 0.071 0.000 0.961 74 R CA -0.967 55.201 56.100 0.113 0.000 0.871 74 R CB 1.613 31.945 30.300 0.053 0.000 1.170 74 R HN -0.043 nan 8.270 nan 0.000 0.446 75 Y N 3.497 123.772 120.300 -0.041 0.000 2.610 75 Y HA 0.071 4.624 4.550 0.005 0.000 0.332 75 Y C -0.372 175.306 175.900 -0.370 0.000 1.201 75 Y CA 0.714 58.721 58.100 -0.155 0.000 1.465 75 Y CB 0.537 38.969 38.460 -0.048 0.000 1.283 75 Y HN 0.465 nan 8.280 nan 0.000 0.563 76 M N 6.939 125.623 119.600 -1.527 0.000 2.263 76 M HA 0.245 4.729 4.480 0.005 0.000 0.295 76 M C -0.846 174.695 176.300 -1.264 0.000 1.028 76 M CA -0.869 53.733 55.300 -1.165 0.000 0.921 76 M CB 2.062 34.073 32.600 -0.981 0.000 1.601 76 M HN 0.568 nan 8.290 nan 0.000 0.440 77 K N 4.463 124.388 120.400 -0.793 0.000 2.349 77 K HA 0.510 4.833 4.320 0.005 0.000 0.289 77 K C -1.519 174.949 176.600 -0.221 0.000 1.064 77 K CA 0.023 56.055 56.287 -0.426 0.000 0.947 77 K CB 0.435 32.870 32.500 -0.108 0.000 1.007 77 K HN 0.657 nan 8.250 nan 0.000 0.478 78 L N 3.333 124.474 121.223 -0.136 0.000 2.333 78 L HA 0.399 4.742 4.340 0.005 0.000 0.269 78 L C 0.516 177.351 176.870 -0.059 0.000 1.010 78 L CA -1.154 53.632 54.840 -0.089 0.000 0.818 78 L CB 1.975 44.001 42.059 -0.055 0.000 1.306 78 L HN 0.715 nan 8.230 nan 0.000 0.430 79 T N -2.145 112.356 114.554 -0.087 0.000 2.868 79 T HA 0.241 4.594 4.350 0.005 0.000 0.292 79 T C -2.020 172.639 174.700 -0.069 0.000 1.028 79 T CA -1.520 60.544 62.100 -0.060 0.000 1.059 79 T CB 1.303 70.134 68.868 -0.062 0.000 0.991 79 T HN 0.323 nan 8.240 nan 0.000 0.531 80 P HA -0.082 nan 4.420 nan 0.000 0.215 80 P C 1.571 178.837 177.300 -0.057 0.000 1.153 80 P CA 0.896 63.975 63.100 -0.035 0.000 0.853 80 P CB 0.099 31.789 31.700 -0.017 0.000 0.788 81 E N -0.379 119.785 120.200 -0.060 0.000 2.208 81 E HA -0.149 4.204 4.350 0.005 0.000 0.193 81 E C 1.896 178.423 176.600 -0.121 0.000 0.988 81 E CA 0.939 57.303 56.400 -0.060 0.000 0.828 81 E CB -0.361 29.318 29.700 -0.035 0.000 0.763 81 E HN 0.455 nan 8.360 nan 0.000 0.478 82 E N 0.782 120.851 120.200 -0.218 0.000 2.047 82 E HA -0.100 4.254 4.350 0.005 0.000 0.191 82 E C 2.062 178.300 176.600 -0.603 0.000 0.987 82 E CA 1.000 57.087 56.400 -0.521 0.000 0.799 82 E CB -0.075 29.274 29.700 -0.585 0.000 0.752 82 E HN 0.189 nan 8.360 nan 0.000 0.449 83 A N 1.550 124.185 122.820 -0.307 0.000 1.908 83 A HA -0.247 4.076 4.320 0.005 0.000 0.218 83 A C 2.092 179.642 177.584 -0.056 0.000 1.181 83 A CA 1.706 53.666 52.037 -0.128 0.000 0.627 83 A CB -0.533 18.444 19.000 -0.039 0.000 0.818 83 A HN 0.111 nan 8.150 nan 0.000 0.445 84 R N -0.233 120.234 120.500 -0.055 0.000 2.080 84 R HA -0.161 4.182 4.340 0.005 0.000 0.236 84 R C 1.682 177.997 176.300 0.025 0.000 1.137 84 R CA 1.902 57.995 56.100 -0.013 0.000 0.943 84 R CB -0.359 29.934 30.300 -0.011 0.000 0.846 84 R HN 0.564 nan 8.270 nan 0.000 0.431 85 N N -0.561 118.167 118.700 0.046 0.000 2.409 85 N HA -0.125 4.618 4.740 0.005 0.000 0.179 85 N C 1.421 177.097 175.510 0.276 0.000 1.032 85 N CA 0.796 53.935 53.050 0.147 0.000 0.898 85 N CB -0.071 38.514 38.487 0.164 0.000 0.971 85 N HN 0.284 nan 8.380 nan 0.000 0.441 86 Y N 1.399 121.704 120.300 0.008 0.000 2.263 86 Y HA 0.038 4.591 4.550 0.005 0.000 0.292 86 Y C 2.344 178.049 175.900 -0.325 0.000 1.130 86 Y CA -0.168 57.858 58.100 -0.123 0.000 1.179 86 Y CB -0.412 38.068 38.460 0.032 0.000 0.998 86 Y HN -0.026 nan 8.280 nan 0.000 0.532 87 I N -0.783 119.775 120.570 -0.020 0.000 2.202 87 I HA -0.241 3.932 4.170 0.005 0.000 0.242 87 I C 2.369 178.414 176.117 -0.120 0.000 1.091 87 I CA 0.977 62.209 61.300 -0.114 0.000 1.368 87 I CB -1.211 36.749 38.000 -0.065 0.000 1.058 87 I HN 0.203 nan 8.210 nan 0.000 0.410 88 L N 0.516 121.717 121.223 -0.037 0.000 2.012 88 L HA -0.286 4.058 4.340 0.005 0.000 0.210 88 L C 2.593 179.418 176.870 -0.075 0.000 1.073 88 L CA 1.907 56.725 54.840 -0.036 0.000 0.748 88 L CB -1.202 40.889 42.059 0.054 0.000 0.891 88 L HN 0.244 nan 8.230 nan 0.000 0.431 89 Y N 0.032 120.248 120.300 -0.140 0.000 2.097 89 Y HA -0.346 4.207 4.550 0.005 0.000 0.282 89 Y C 2.623 178.372 175.900 -0.251 0.000 1.152 89 Y CA 2.318 60.334 58.100 -0.140 0.000 1.136 89 Y CB -0.145 38.262 38.460 -0.089 0.000 0.975 89 Y HN 0.368 nan 8.280 nan 0.000 0.498 90 Q N -0.924 118.770 119.800 -0.176 0.000 2.119 90 Q HA -0.159 4.185 4.340 0.005 0.000 0.201 90 Q C 2.300 178.154 176.000 -0.243 0.000 0.972 90 Q CA 1.738 57.380 55.803 -0.267 0.000 0.847 90 Q CB -0.201 28.263 28.738 -0.457 0.000 0.903 90 Q HN 0.393 nan 8.270 nan 0.000 0.433 91 V N 0.433 120.163 119.914 -0.308 0.000 2.358 91 V HA -0.196 3.927 4.120 0.005 0.000 0.246 91 V C 2.219 177.981 176.094 -0.554 0.000 1.047 91 V CA 1.993 64.038 62.300 -0.424 0.000 1.035 91 V CB -1.109 30.388 31.823 -0.544 0.000 0.658 91 V HN 0.529 nan 8.190 nan 0.000 0.452 92 G N -0.404 108.054 108.800 -0.570 0.000 2.418 92 G HA2 -0.213 3.750 3.960 0.005 0.000 0.217 92 G HA3 -0.213 3.750 3.960 0.005 0.000 0.217 92 G C 1.789 176.602 174.900 -0.145 0.000 1.158 92 G CA 1.072 45.939 45.100 -0.388 0.000 0.771 92 G HN 0.599 nan 8.290 nan 0.000 0.545 93 A N 0.479 123.189 122.820 -0.183 0.000 1.883 93 A HA -0.001 4.322 4.320 0.005 0.000 0.217 93 A C 2.373 180.054 177.584 0.162 0.000 1.186 93 A CA 1.795 53.813 52.037 -0.031 0.000 0.624 93 A CB -0.517 18.478 19.000 -0.009 0.000 0.822 93 A HN 0.464 nan 8.150 nan 0.000 0.444 94 L N -1.733 119.551 121.223 0.101 0.000 2.093 94 L HA -0.103 4.240 4.340 0.005 0.000 0.208 94 L C 2.289 179.268 176.870 0.181 0.000 1.085 94 L CA 2.191 57.142 54.840 0.185 0.000 0.755 94 L CB -0.864 41.218 42.059 0.038 0.000 0.904 94 L HN 0.532 nan 8.230 nan 0.000 0.435 95 Y N 0.449 120.724 120.300 -0.041 0.000 2.193 95 Y HA -0.298 4.255 4.550 0.005 0.000 0.285 95 Y C 2.343 178.249 175.900 0.009 0.000 1.166 95 Y CA 1.743 59.843 58.100 0.000 0.000 1.181 95 Y CB -0.666 37.808 38.460 0.023 0.000 0.976 95 Y HN 0.252 nan 8.280 nan 0.000 0.520 96 A N -0.243 122.486 122.820 -0.152 0.000 1.940 96 A HA -0.188 4.136 4.320 0.005 0.000 0.219 96 A C 2.016 179.301 177.584 -0.498 0.000 1.176 96 A CA 1.885 53.689 52.037 -0.387 0.000 0.631 96 A CB -1.417 17.340 19.000 -0.405 0.000 0.814 96 A HN 0.534 nan 8.150 nan 0.000 0.446 97 F N -0.123 119.742 119.950 -0.141 0.000 2.206 97 F HA 0.049 4.578 4.527 0.005 0.000 0.298 97 F C 2.745 178.467 175.800 -0.130 0.000 1.090 97 F CA 0.786 58.721 58.000 -0.109 0.000 1.323 97 F CB -0.495 38.466 39.000 -0.066 0.000 1.028 97 F HN 0.247 nan 8.300 nan 0.000 0.492 98 A N 0.158 122.972 122.820 -0.011 0.000 1.877 98 A HA -0.234 4.089 4.320 0.005 0.000 0.216 98 A C 2.149 179.638 177.584 -0.158 0.000 1.186 98 A CA 1.969 53.972 52.037 -0.056 0.000 0.620 98 A CB -0.667 18.312 19.000 -0.034 0.000 0.822 98 A HN 0.241 nan 8.150 nan 0.000 0.443 99 K N 0.453 120.634 120.400 -0.365 0.000 2.032 99 K HA -0.033 4.290 4.320 0.005 0.000 0.209 99 K C 1.915 178.392 176.600 -0.206 0.000 1.048 99 K CA 1.872 57.940 56.287 -0.366 0.000 0.927 99 K CB -0.682 31.451 32.500 -0.612 0.000 0.712 99 K HN 0.314 nan 8.250 nan 0.000 0.441 100 A N 0.618 123.316 122.820 -0.203 0.000 2.024 100 A HA -0.107 4.216 4.320 0.005 0.000 0.220 100 A C 1.411 178.954 177.584 -0.069 0.000 1.164 100 A CA 1.701 53.657 52.037 -0.135 0.000 0.643 100 A CB -0.335 18.572 19.000 -0.155 0.000 0.806 100 A HN 0.382 nan 8.150 nan 0.000 0.451 101 E N -1.293 118.877 120.200 -0.050 0.000 2.465 101 E HA 0.249 4.602 4.350 0.005 0.000 0.195 101 E C 0.977 177.562 176.600 -0.024 0.000 1.028 101 E CA 0.484 56.872 56.400 -0.020 0.000 0.899 101 E CB -0.149 29.556 29.700 0.007 0.000 1.032 101 E HN 0.720 nan 8.360 nan 0.000 0.468 102 G N 1.542 110.317 108.800 -0.042 0.000 2.198 102 G HA2 -0.283 3.680 3.960 0.005 0.000 0.260 102 G HA3 -0.283 3.680 3.960 0.005 0.000 0.260 102 G C 0.191 175.082 174.900 -0.016 0.000 1.025 102 G CA 0.531 45.613 45.100 -0.029 0.000 0.769 102 G HN 0.217 nan 8.290 nan 0.000 0.507 103 L N -0.926 120.285 121.223 -0.020 0.000 2.303 103 L HA 0.789 5.132 4.340 0.005 0.000 0.266 103 L C 0.323 177.205 176.870 0.020 0.000 1.011 103 L CA -1.079 53.764 54.840 0.005 0.000 0.818 103 L CB 1.921 43.988 42.059 0.013 0.000 1.326 103 L HN 0.274 nan 8.230 nan 0.000 0.435 104 E N 1.069 121.304 120.200 0.057 0.000 2.195 104 E HA 0.459 4.812 4.350 0.005 0.000 0.271 104 E C -1.297 175.374 176.600 0.120 0.000 0.923 104 E CA -0.753 55.715 56.400 0.113 0.000 0.790 104 E CB 1.805 31.565 29.700 0.101 0.000 1.155 104 E HN 0.447 nan 8.360 nan 0.000 0.402 105 L N 3.891 125.224 121.223 0.183 0.000 2.416 105 L HA 0.071 4.414 4.340 0.005 0.000 0.272 105 L C 1.375 178.304 176.870 0.099 0.000 1.161 105 L CA 0.354 55.271 54.840 0.127 0.000 0.845 105 L CB 0.990 43.152 42.059 0.170 0.000 1.119 105 L HN 0.777 nan 8.230 nan 0.000 0.464 106 Q N 2.921 122.766 119.800 0.076 0.000 2.304 106 Q HA 0.035 4.379 4.340 0.005 0.000 0.204 106 Q C 0.023 176.125 176.000 0.170 0.000 0.936 106 Q CA 0.344 56.227 55.803 0.134 0.000 0.878 106 Q CB 0.570 29.436 28.738 0.214 0.000 0.983 106 Q HN 0.790 nan 8.270 nan 0.000 0.516 107 H N -2.912 116.175 119.070 0.028 0.000 2.947 107 H HA 0.599 5.158 4.556 0.005 0.000 0.290 107 H C -1.449 173.900 175.328 0.035 0.000 1.430 107 H CA -0.932 55.128 56.048 0.021 0.000 1.189 107 H CB 1.197 30.962 29.762 0.004 0.000 1.875 107 H HN -0.064 nan 8.280 nan 0.000 0.568 108 V N 0.967 120.940 119.914 0.099 0.000 2.612 108 V HA 0.308 4.432 4.120 0.005 0.000 0.301 108 V C -0.393 175.806 176.094 0.175 0.000 1.059 108 V CA -0.766 61.563 62.300 0.048 0.000 0.886 108 V CB 1.761 33.592 31.823 0.013 0.000 1.007 108 V HN 0.771 nan 8.190 nan 0.000 0.426 109 K N 6.256 126.805 120.400 0.249 0.000 2.559 109 K HA 0.547 4.871 4.320 0.005 0.000 0.249 109 K C -2.910 173.903 176.600 0.356 0.000 0.958 109 K CA -1.929 54.565 56.287 0.345 0.000 0.901 109 K CB 2.432 35.188 32.500 0.426 0.000 1.124 109 K HN 0.333 nan 8.250 nan 0.000 0.437 110 P HA -0.036 nan 4.420 nan 0.000 0.268 110 P C -1.167 176.174 177.300 0.069 0.000 1.208 110 P CA 0.037 63.180 63.100 0.072 0.000 0.777 110 P CB 0.402 32.109 31.700 0.013 0.000 0.875 111 H N 1.004 119.811 119.070 -0.438 0.000 2.479 111 H HA 0.499 5.058 4.556 0.005 0.000 0.335 111 H C 1.417 176.533 175.328 -0.354 0.000 1.142 111 H CA 0.749 56.402 56.048 -0.658 0.000 1.234 111 H CB 0.462 29.368 29.762 -1.426 0.000 1.503 111 H HN 0.637 nan 8.280 nan 0.000 0.510 112 G N 2.478 110.613 108.800 -1.109 0.000 2.700 112 G HA2 -0.471 3.492 3.960 0.005 0.000 0.350 112 G HA3 -0.471 3.492 3.960 0.005 0.000 0.350 112 G C 1.410 176.186 174.900 -0.207 0.000 1.250 112 G CA 1.670 46.357 45.100 -0.688 0.000 0.978 112 G HN 1.198 nan 8.290 nan 0.000 0.551 113 A N -1.193 121.597 122.820 -0.049 0.000 1.978 113 A HA 0.138 4.461 4.320 0.005 0.000 0.220 113 A C 2.530 180.242 177.584 0.213 0.000 1.170 113 A CA 2.614 54.757 52.037 0.177 0.000 0.636 113 A CB -0.335 18.887 19.000 0.369 0.000 0.810 113 A HN 1.437 nan 8.150 nan 0.000 0.448 114 L N -1.802 119.351 121.223 -0.116 0.000 2.056 114 L HA -0.085 4.258 4.340 0.005 0.000 0.207 114 L C 2.230 179.067 176.870 -0.055 0.000 1.078 114 L CA 2.202 56.838 54.840 -0.341 0.000 0.749 114 L CB -0.928 40.690 42.059 -0.734 0.000 0.901 114 L HN 0.510 nan 8.230 nan 0.000 0.433 115 Y N 0.410 120.617 120.300 -0.155 0.000 2.097 115 Y HA -0.299 4.255 4.550 0.005 0.000 0.282 115 Y C 2.421 178.301 175.900 -0.034 0.000 1.152 115 Y CA 2.168 60.222 58.100 -0.077 0.000 1.136 115 Y CB -0.150 38.269 38.460 -0.069 0.000 0.975 115 Y HN 0.348 nan 8.280 nan 0.000 0.498 116 N N 0.378 119.221 118.700 0.238 0.000 2.166 116 N HA -0.168 4.575 4.740 0.005 0.000 0.186 116 N C 1.908 177.466 175.510 0.081 0.000 1.019 116 N CA 1.375 54.513 53.050 0.146 0.000 0.856 116 N CB -0.744 37.796 38.487 0.089 0.000 0.993 116 N HN 0.515 nan 8.380 nan 0.000 0.426 117 A N 1.033 123.929 122.820 0.127 0.000 1.969 117 A HA -0.036 4.287 4.320 0.005 0.000 0.218 117 A C 2.286 179.914 177.584 0.073 0.000 1.169 117 A CA 1.009 53.130 52.037 0.140 0.000 0.635 117 A CB -0.423 18.808 19.000 0.384 0.000 0.810 117 A HN 0.181 nan 8.150 nan 0.000 0.445 118 M N -0.787 118.828 119.600 0.025 0.000 2.159 118 M HA -0.119 4.364 4.480 0.005 0.000 0.263 118 M C 1.998 178.267 176.300 -0.052 0.000 1.063 118 M CA 1.193 56.474 55.300 -0.032 0.000 1.110 118 M CB -0.329 32.206 32.600 -0.107 0.000 1.374 118 M HN 0.240 nan 8.290 nan 0.000 0.411 119 V N 0.541 120.417 119.914 -0.062 0.000 2.490 119 V HA -0.253 3.870 4.120 0.005 0.000 0.250 119 V C 2.013 178.095 176.094 -0.020 0.000 1.061 119 V CA 1.754 64.026 62.300 -0.048 0.000 1.064 119 V CB -0.602 31.207 31.823 -0.023 0.000 0.670 119 V HN 0.467 nan 8.190 nan 0.000 0.461 120 K N -0.287 120.104 120.400 -0.015 0.000 2.262 120 K HA 0.105 4.428 4.320 0.005 0.000 0.200 120 K C 0.401 176.991 176.600 -0.017 0.000 1.049 120 K CA 0.473 56.747 56.287 -0.021 0.000 0.979 120 K CB 0.234 32.709 32.500 -0.043 0.000 0.773 120 K HN 0.495 nan 8.250 nan 0.000 0.474 121 E N 1.032 121.231 120.200 -0.001 0.000 2.186 121 E HA 0.102 4.455 4.350 0.005 0.000 0.255 121 E C -0.429 176.177 176.600 0.010 0.000 0.881 121 E CA -0.154 56.253 56.400 0.011 0.000 0.752 121 E CB 1.640 31.364 29.700 0.041 0.000 1.176 121 E HN 0.137 nan 8.360 nan 0.000 0.421 122 E N 2.011 122.213 120.200 0.003 0.000 2.160 122 E HA -0.224 4.129 4.350 0.005 0.000 0.195 122 E C 1.325 177.927 176.600 0.003 0.000 0.991 122 E CA 1.424 57.823 56.400 -0.001 0.000 0.810 122 E CB 0.157 29.857 29.700 -0.001 0.000 0.742 122 E HN 0.549 nan 8.360 nan 0.000 0.466 123 D N 1.048 121.454 120.400 0.010 0.000 2.144 123 D HA -0.175 4.468 4.640 0.005 0.000 0.200 123 D C 2.076 178.384 176.300 0.014 0.000 0.978 123 D CA 0.625 54.632 54.000 0.011 0.000 0.833 123 D CB -0.364 40.445 40.800 0.015 0.000 0.961 123 D HN 0.159 nan 8.370 nan 0.000 0.470 124 L N 0.986 122.226 121.223 0.028 0.000 2.072 124 L HA 0.132 4.476 4.340 0.005 0.000 0.205 124 L C 2.441 179.316 176.870 0.008 0.000 1.079 124 L CA 1.755 56.616 54.840 0.036 0.000 0.752 124 L CB -0.923 41.187 42.059 0.085 0.000 0.906 124 L HN 0.084 nan 8.230 nan 0.000 0.436 125 A N -0.182 122.635 122.820 -0.005 0.000 1.908 125 A HA -0.274 4.049 4.320 0.005 0.000 0.218 125 A C 2.543 180.111 177.584 -0.026 0.000 1.181 125 A CA 1.927 53.946 52.037 -0.030 0.000 0.627 125 A CB -0.687 18.289 19.000 -0.040 0.000 0.818 125 A HN 0.524 nan 8.150 nan 0.000 0.445 126 R N -0.401 120.090 120.500 -0.015 0.000 2.081 126 R HA -0.082 4.262 4.340 0.005 0.000 0.235 126 R C 2.264 178.557 176.300 -0.011 0.000 1.131 126 R CA 1.494 57.587 56.100 -0.012 0.000 0.960 126 R CB -0.429 29.867 30.300 -0.007 0.000 0.856 126 R HN 0.425 nan 8.270 nan 0.000 0.436 127 A N 0.230 123.044 122.820 -0.010 0.000 1.902 127 A HA -0.102 4.222 4.320 0.005 0.000 0.217 127 A C 2.259 179.834 177.584 -0.016 0.000 1.181 127 A CA 1.614 53.644 52.037 -0.012 0.000 0.623 127 A CB -0.563 18.429 19.000 -0.014 0.000 0.818 127 A HN 0.232 nan 8.150 nan 0.000 0.443 128 V N 0.224 120.126 119.914 -0.021 0.000 2.295 128 V HA -0.265 3.859 4.120 0.005 0.000 0.246 128 V C 2.424 178.504 176.094 -0.023 0.000 1.049 128 V CA 2.048 64.330 62.300 -0.030 0.000 1.024 128 V CB -0.659 31.137 31.823 -0.046 0.000 0.648 128 V HN 0.579 nan 8.190 nan 0.000 0.447 129 I N 0.047 120.603 120.570 -0.023 0.000 2.286 129 I HA -0.256 3.917 4.170 0.005 0.000 0.248 129 I C 2.575 178.689 176.117 -0.005 0.000 1.115 129 I CA 1.761 63.051 61.300 -0.016 0.000 1.392 129 I CB -0.312 37.676 38.000 -0.020 0.000 1.065 129 I HN 0.360 nan 8.210 nan 0.000 0.418 130 E N 1.331 121.529 120.200 -0.004 0.000 2.110 130 E HA -0.156 4.198 4.350 0.005 0.000 0.193 130 E C 2.185 178.791 176.600 0.012 0.000 0.988 130 E CA 1.543 57.944 56.400 0.002 0.000 0.804 130 E CB -0.396 29.304 29.700 0.000 0.000 0.745 130 E HN 0.409 nan 8.360 nan 0.000 0.458 131 G N 0.526 109.331 108.800 0.009 0.000 2.422 131 G HA2 -0.210 3.753 3.960 0.005 0.000 0.218 131 G HA3 -0.210 3.753 3.960 0.005 0.000 0.218 131 G C 1.642 176.563 174.900 0.036 0.000 1.146 131 G CA 0.937 46.048 45.100 0.019 0.000 0.769 131 G HN 0.313 nan 8.290 nan 0.000 0.547 132 I N 0.273 120.858 120.570 0.024 0.000 2.252 132 I HA -0.094 4.079 4.170 0.005 0.000 0.245 132 I C 2.652 178.811 176.117 0.071 0.000 1.102 132 I CA 0.607 61.935 61.300 0.047 0.000 1.385 132 I CB -0.207 37.807 38.000 0.023 0.000 1.064 132 I HN 0.105 nan 8.210 nan 0.000 0.414 133 L N 0.315 121.560 121.223 0.037 0.000 2.131 133 L HA -0.240 4.103 4.340 0.005 0.000 0.210 133 L C 2.075 178.958 176.870 0.022 0.000 1.092 133 L CA 1.105 55.958 54.840 0.022 0.000 0.759 133 L CB -0.663 41.400 42.059 0.007 0.000 0.903 133 L HN 0.271 nan 8.230 nan 0.000 0.435 134 D N -0.524 119.901 120.400 0.042 0.000 2.144 134 D HA -0.211 4.433 4.640 0.005 0.000 0.199 134 D C 1.864 178.195 176.300 0.053 0.000 0.984 134 D CA 1.328 55.353 54.000 0.042 0.000 0.834 134 D CB -0.014 40.823 40.800 0.061 0.000 0.955 134 D HN 0.236 nan 8.370 nan 0.000 0.465 135 F N 0.406 120.316 119.950 -0.067 0.000 2.188 135 F HA 0.049 4.579 4.527 0.005 0.000 0.289 135 F C 0.229 175.958 175.800 -0.119 0.000 1.082 135 F CA 0.621 58.558 58.000 -0.104 0.000 1.282 135 F CB 0.744 39.676 39.000 -0.115 0.000 1.060 135 F HN -0.286 nan 8.300 nan 0.000 0.493 136 D N -0.344 120.028 120.400 -0.046 0.000 2.548 136 D HA 0.117 4.761 4.640 0.005 0.000 0.214 136 D C -0.214 176.074 176.300 -0.020 0.000 1.345 136 D CA -0.174 53.752 54.000 -0.124 0.000 0.945 136 D CB 1.226 41.962 40.800 -0.108 0.000 1.499 136 D HN 0.087 nan 8.370 nan 0.000 0.579 137 K N 1.351 121.725 120.400 -0.042 0.000 2.574 137 K HA -0.047 4.276 4.320 0.005 0.000 0.193 137 K C 0.238 176.832 176.600 -0.010 0.000 1.035 137 K CA 0.674 56.950 56.287 -0.018 0.000 0.982 137 K CB 0.430 32.914 32.500 -0.026 0.000 0.795 137 K HN 0.247 nan 8.250 nan 0.000 0.491 138 D N 0.305 120.698 120.400 -0.011 0.000 2.350 138 D HA 0.066 4.709 4.640 0.005 0.000 0.213 138 D C 0.188 176.499 176.300 0.018 0.000 1.031 138 D CA 0.198 54.197 54.000 -0.001 0.000 0.861 138 D CB 0.231 41.027 40.800 -0.008 0.000 0.926 138 D HN 0.040 nan 8.370 nan 0.000 0.520 139 L N 1.050 122.294 121.223 0.036 0.000 2.461 139 L HA 0.169 4.512 4.340 0.005 0.000 0.272 139 L C 0.411 177.307 176.870 0.043 0.000 1.197 139 L CA -0.016 54.858 54.840 0.057 0.000 0.836 139 L CB 0.822 42.929 42.059 0.081 0.000 1.105 139 L HN -0.159 nan 8.230 nan 0.000 0.477 140 I N 3.484 124.090 120.570 0.061 0.000 2.331 140 I HA 0.188 4.361 4.170 0.005 0.000 0.292 140 I C -0.233 175.924 176.117 0.066 0.000 0.998 140 I CA -0.608 60.716 61.300 0.041 0.000 1.267 140 I CB 1.687 39.695 38.000 0.013 0.000 1.386 140 I HN 0.348 nan 8.210 nan 0.000 0.476 141 L N 8.387 129.623 121.223 0.022 0.000 2.292 141 L HA 0.422 4.765 4.340 0.005 0.000 0.284 141 L C -0.530 176.342 176.870 0.003 0.000 1.065 141 L CA -0.057 54.794 54.840 0.019 0.000 0.806 141 L CB 1.313 43.359 42.059 -0.023 0.000 1.175 141 L HN 0.301 nan 8.230 nan 0.000 0.431 142 V N 5.355 125.303 119.914 0.056 0.000 2.370 142 V HA 0.603 4.727 4.120 0.005 0.000 0.279 142 V C 0.312 176.439 176.094 0.055 0.000 1.029 142 V CA -0.163 62.170 62.300 0.055 0.000 0.870 142 V CB 0.969 32.864 31.823 0.119 0.000 0.984 142 V HN 0.960 nan 8.190 nan 0.000 0.451 143 T N 4.064 118.605 114.554 -0.021 0.000 2.778 143 T HA 0.534 4.887 4.350 0.005 0.000 0.293 143 T C -1.059 173.665 174.700 0.040 0.000 1.144 143 T CA -0.648 61.377 62.100 -0.126 0.000 1.010 143 T CB 1.422 70.147 68.868 -0.237 0.000 1.325 143 T HN 0.469 nan 8.240 nan 0.000 0.515 144 L N 2.919 124.172 121.223 0.050 0.000 2.559 144 L HA 0.359 4.702 4.340 0.005 0.000 0.274 144 L C 0.614 177.604 176.870 0.201 0.000 1.205 144 L CA 0.655 55.648 54.840 0.256 0.000 0.907 144 L CB 0.376 42.571 42.059 0.227 0.000 1.153 144 L HN 0.655 nan 8.230 nan 0.000 0.490 145 S N 5.377 121.245 115.700 0.281 0.000 2.563 145 S HA -0.017 4.456 4.470 0.005 0.000 0.294 145 S C 1.045 175.837 174.600 0.321 0.000 1.279 145 S CA 0.473 58.886 58.200 0.354 0.000 1.069 145 S CB -0.262 63.091 63.200 0.255 0.000 0.828 145 S HN 0.922 nan 8.310 nan 0.000 0.497 146 N N 1.113 120.085 118.700 0.453 0.000 2.732 146 N HA -0.174 4.569 4.740 0.005 0.000 0.250 146 N C 0.063 175.675 175.510 0.170 0.000 1.097 146 N CA 1.311 54.499 53.050 0.229 0.000 0.812 146 N CB -2.010 36.535 38.487 0.096 0.000 1.148 146 N HN 0.836 nan 8.380 nan 0.000 0.572 147 S N -0.633 115.161 115.700 0.156 0.000 2.624 147 S HA 0.412 4.886 4.470 0.005 0.000 0.263 147 S C 1.342 175.975 174.600 0.055 0.000 1.287 147 S CA -0.310 57.939 58.200 0.082 0.000 0.990 147 S CB 2.207 65.433 63.200 0.045 0.000 0.950 147 S HN 0.266 nan 8.310 nan 0.000 0.561 148 R N 0.615 121.133 120.500 0.029 0.000 2.148 148 R HA 0.010 4.354 4.340 0.005 0.000 0.227 148 R C 1.664 177.962 176.300 -0.003 0.000 1.103 148 R CA 1.506 57.617 56.100 0.018 0.000 0.983 148 R CB -1.553 28.754 30.300 0.011 0.000 0.874 148 R HN 0.591 nan 8.270 nan 0.000 0.451 149 V N 0.715 120.612 119.914 -0.028 0.000 2.332 149 V HA -0.237 3.886 4.120 0.005 0.000 0.248 149 V C 2.362 178.419 176.094 -0.062 0.000 1.055 149 V CA 1.954 64.218 62.300 -0.060 0.000 1.038 149 V CB -1.047 30.707 31.823 -0.114 0.000 0.651 149 V HN 0.514 nan 8.190 nan 0.000 0.450 150 A N -0.112 122.668 122.820 -0.066 0.000 1.902 150 A HA -0.240 4.083 4.320 0.005 0.000 0.217 150 A C 2.019 179.597 177.584 -0.009 0.000 1.181 150 A CA 1.933 53.917 52.037 -0.089 0.000 0.623 150 A CB -0.574 18.337 19.000 -0.148 0.000 0.818 150 A HN 0.554 nan 8.150 nan 0.000 0.443 151 D N 0.101 120.516 120.400 0.026 0.000 2.117 151 D HA -0.112 4.532 4.640 0.005 0.000 0.197 151 D C 1.890 178.198 176.300 0.013 0.000 0.987 151 D CA 1.194 55.214 54.000 0.033 0.000 0.829 151 D CB -0.326 40.496 40.800 0.037 0.000 0.961 151 D HN 0.539 nan 8.370 nan 0.000 0.460 152 I N 1.322 121.892 120.570 -0.001 0.000 2.226 152 I HA -0.233 3.940 4.170 0.005 0.000 0.245 152 I C 2.565 178.676 176.117 -0.010 0.000 1.100 152 I CA 0.867 62.163 61.300 -0.006 0.000 1.374 152 I CB -0.235 37.757 38.000 -0.014 0.000 1.057 152 I HN -0.088 nan 8.210 nan 0.000 0.413 153 A N 0.579 123.386 122.820 -0.021 0.000 1.877 153 A HA -0.287 4.037 4.320 0.005 0.000 0.216 153 A C 2.321 179.900 177.584 -0.008 0.000 1.186 153 A CA 2.098 54.122 52.037 -0.022 0.000 0.620 153 A CB -0.708 18.267 19.000 -0.042 0.000 0.822 153 A HN 0.523 nan 8.150 nan 0.000 0.443 154 E N -0.181 120.020 120.200 0.001 0.000 2.077 154 E HA -0.267 4.086 4.350 0.005 0.000 0.193 154 E C 2.033 178.640 176.600 0.011 0.000 0.989 154 E CA 1.415 57.823 56.400 0.014 0.000 0.800 154 E CB -0.232 29.486 29.700 0.031 0.000 0.746 154 E HN 0.755 nan 8.360 nan 0.000 0.452 155 E N -0.018 120.187 120.200 0.009 0.000 2.153 155 E HA -0.202 4.151 4.350 0.005 0.000 0.194 155 E C 1.813 178.416 176.600 0.004 0.000 0.988 155 E CA 1.256 57.660 56.400 0.008 0.000 0.811 155 E CB -0.054 29.650 29.700 0.007 0.000 0.746 155 E HN 0.394 nan 8.360 nan 0.000 0.466 156 M N -0.811 118.789 119.600 0.001 0.000 2.561 156 M HA 0.156 4.639 4.480 0.005 0.000 0.238 156 M C 1.090 177.389 176.300 -0.001 0.000 1.131 156 M CA 0.742 56.041 55.300 -0.001 0.000 1.046 156 M CB 0.981 33.578 32.600 -0.004 0.000 1.532 156 M HN 0.332 nan 8.290 nan 0.000 0.497 157 G N 1.802 110.602 108.800 0.001 0.000 2.132 157 G HA2 -0.222 3.741 3.960 0.005 0.000 0.234 157 G HA3 -0.222 3.741 3.960 0.005 0.000 0.234 157 G C -0.485 174.414 174.900 -0.001 0.000 0.989 157 G CA -0.341 44.759 45.100 0.001 0.000 0.676 157 G HN 0.367 nan 8.290 nan 0.000 0.522 158 L N 0.883 122.105 121.223 -0.002 0.000 2.307 158 L HA 0.673 5.016 4.340 0.005 0.000 0.284 158 L C 0.607 177.474 176.870 -0.005 0.000 1.023 158 L CA -0.911 53.927 54.840 -0.003 0.000 0.810 158 L CB 0.855 42.911 42.059 -0.005 0.000 1.231 158 L HN 0.147 nan 8.230 nan 0.000 0.423 159 K N 3.017 123.415 120.400 -0.004 0.000 2.382 159 K HA 0.379 4.702 4.320 0.005 0.000 0.275 159 K C -0.993 175.596 176.600 -0.020 0.000 1.009 159 K CA -0.112 56.172 56.287 -0.006 0.000 0.970 159 K CB 1.291 33.786 32.500 -0.010 0.000 0.934 159 K HN 0.454 nan 8.250 nan 0.000 0.479 160 V N 1.173 121.070 119.914 -0.029 0.000 2.841 160 V HA 0.658 4.781 4.120 0.005 0.000 0.310 160 V C -1.567 174.478 176.094 -0.082 0.000 1.090 160 V CA -0.590 61.664 62.300 -0.077 0.000 0.930 160 V CB 1.941 33.684 31.823 -0.133 0.000 1.014 160 V HN 0.868 nan 8.190 nan 0.000 0.425 161 A N 4.822 127.581 122.820 -0.101 0.000 2.303 161 A HA 0.687 5.010 4.320 0.005 0.000 0.320 161 A C -0.489 177.046 177.584 -0.082 0.000 1.192 161 A CA -0.559 51.454 52.037 -0.040 0.000 0.821 161 A CB 0.472 19.439 19.000 -0.055 0.000 1.188 161 A HN 0.963 nan 8.150 nan 0.000 0.492 162 H N 1.919 121.019 119.070 0.050 0.000 2.800 162 H HA 0.145 4.704 4.556 0.005 0.000 0.291 162 H C -0.212 175.139 175.328 0.038 0.000 1.076 162 H CA 0.447 56.527 56.048 0.053 0.000 1.452 162 H CB 1.047 30.843 29.762 0.056 0.000 1.461 162 H HN 0.818 nan 8.280 nan 0.000 0.488 163 E N 3.406 123.668 120.200 0.103 0.000 2.191 163 E HA 0.382 4.735 4.350 0.005 0.000 0.278 163 E C -0.691 175.878 176.600 -0.051 0.000 0.972 163 E CA -0.907 55.480 56.400 -0.023 0.000 0.804 163 E CB 1.186 30.850 29.700 -0.060 0.000 1.110 163 E HN 0.422 nan 8.360 nan 0.000 0.394 164 V N 0.999 120.793 119.914 -0.200 0.000 3.046 164 V HA 0.667 4.790 4.120 0.005 0.000 0.316 164 V C -1.026 174.851 176.094 -0.362 0.000 1.104 164 V CA -0.911 61.356 62.300 -0.055 0.000 1.006 164 V CB 1.383 33.234 31.823 0.045 0.000 1.058 164 V HN 0.602 nan 8.190 nan 0.000 0.440 165 F N 1.411 121.503 119.950 0.238 0.000 2.513 165 F HA 0.762 5.293 4.527 0.006 0.000 0.358 165 F C 1.080 177.000 175.800 0.201 0.000 1.118 165 F CA -0.122 57.967 58.000 0.147 0.000 1.037 165 F CB 1.820 40.853 39.000 0.055 0.000 1.276 165 F HN 0.741 nan 8.300 nan 0.000 0.446 166 A N 1.188 124.147 122.820 0.232 0.000 2.067 166 A HA -0.127 4.196 4.320 0.005 0.000 0.219 166 A C 1.596 179.291 177.584 0.185 0.000 1.158 166 A CA 1.628 53.772 52.037 0.178 0.000 0.661 166 A CB -0.409 18.648 19.000 0.095 0.000 0.801 166 A HN 0.705 nan 8.150 nan 0.000 0.452 167 D N -1.302 119.223 120.400 0.210 0.000 2.388 167 D HA 0.087 4.730 4.640 0.005 0.000 0.221 167 D C 0.156 176.538 176.300 0.137 0.000 1.133 167 D CA -0.150 53.949 54.000 0.165 0.000 0.831 167 D CB 0.063 40.968 40.800 0.175 0.000 0.962 167 D HN 0.058 nan 8.370 nan 0.000 0.502 168 R N 0.550 121.146 120.500 0.161 0.000 2.670 168 R HA 0.695 5.038 4.340 0.005 0.000 0.289 168 R C -0.452 175.893 176.300 0.075 0.000 0.965 168 R CA -0.841 55.287 56.100 0.046 0.000 0.899 168 R CB 1.948 32.196 30.300 -0.087 0.000 1.173 168 R HN 0.091 nan 8.270 nan 0.000 0.456 169 A N 2.778 125.608 122.820 0.017 0.000 2.371 169 A HA 0.481 4.804 4.320 0.005 0.000 0.257 169 A C -0.930 176.666 177.584 0.021 0.000 1.089 169 A CA -0.013 52.069 52.037 0.075 0.000 0.794 169 A CB 0.217 19.236 19.000 0.032 0.000 1.029 169 A HN 0.556 nan 8.150 nan 0.000 0.488 170 Y N 1.137 121.428 120.300 -0.016 0.000 2.457 170 Y HA 0.323 4.876 4.550 0.005 0.000 0.333 170 Y C 0.702 176.589 175.900 -0.023 0.000 1.119 170 Y CA -0.691 57.397 58.100 -0.021 0.000 1.143 170 Y CB 1.502 39.941 38.460 -0.035 0.000 1.230 170 Y HN 0.673 nan 8.280 nan 0.000 0.469 171 N N 2.533 121.306 118.700 0.123 0.000 2.476 171 N HA 0.228 4.972 4.740 0.005 0.000 0.275 171 N C -1.995 173.570 175.510 0.092 0.000 1.190 171 N CA -1.694 51.399 53.050 0.072 0.000 0.977 171 N CB 1.054 39.560 38.487 0.032 0.000 1.200 171 N HN 0.287 nan 8.380 nan 0.000 0.515 172 P HA -0.110 nan 4.420 nan 0.000 0.219 172 P C 0.371 177.700 177.300 0.049 0.000 1.146 172 P CA 1.183 64.311 63.100 0.047 0.000 0.808 172 P CB 0.138 31.862 31.700 0.041 0.000 0.779 173 D N -2.038 118.395 120.400 0.055 0.000 2.349 173 D HA 0.066 4.709 4.640 0.005 0.000 0.224 173 D C 1.447 177.795 176.300 0.080 0.000 1.029 173 D CA 0.728 54.761 54.000 0.055 0.000 0.879 173 D CB -0.892 39.933 40.800 0.042 0.000 0.906 173 D HN 0.224 nan 8.370 nan 0.000 0.528 174 G N -0.170 108.707 108.800 0.127 0.000 2.194 174 G HA2 -0.251 3.712 3.960 0.005 0.000 0.236 174 G HA3 -0.251 3.712 3.960 0.005 0.000 0.236 174 G C 0.504 175.543 174.900 0.231 0.000 0.987 174 G CA 0.371 45.601 45.100 0.217 0.000 0.635 174 G HN 0.785 nan 8.290 nan 0.000 0.520 175 T N -0.310 114.306 114.554 0.103 0.000 2.874 175 T HA 0.722 5.076 4.350 0.005 0.000 0.281 175 T C 0.605 175.228 174.700 -0.129 0.000 0.994 175 T CA -0.737 61.364 62.100 0.003 0.000 1.015 175 T CB 1.911 70.776 68.868 -0.005 0.000 1.028 175 T HN 0.497 nan 8.240 nan 0.000 0.523 176 L N 1.918 122.988 121.223 -0.254 0.000 2.375 176 L HA 0.473 4.817 4.340 0.005 0.000 0.271 176 L C 0.640 177.384 176.870 -0.210 0.000 1.107 176 L CA -1.397 53.217 54.840 -0.377 0.000 0.806 176 L CB 1.289 43.050 42.059 -0.497 0.000 1.146 176 L HN 0.684 nan 8.230 nan 0.000 0.447 177 V N 0.519 120.329 119.914 -0.173 0.000 2.637 177 V HA 0.298 4.421 4.120 0.005 0.000 0.296 177 V C -1.645 174.379 176.094 -0.117 0.000 1.046 177 V CA -1.407 60.831 62.300 -0.103 0.000 1.066 177 V CB -0.136 31.648 31.823 -0.065 0.000 0.968 177 V HN 0.676 nan 8.190 nan 0.000 0.483 185 V N 3.565 123.471 119.914 -0.014 0.000 2.398 185 V HA 0.323 4.446 4.120 0.005 0.000 0.282 185 V C -0.229 175.873 176.094 0.013 0.000 1.014 185 V CA -0.359 61.938 62.300 -0.004 0.000 0.838 185 V CB 0.893 32.701 31.823 -0.025 0.000 1.018 185 V HN 0.763 nan 8.190 nan 0.000 0.432 186 I N 3.032 123.623 120.570 0.034 0.000 2.919 186 I HA -0.045 4.128 4.170 0.005 0.000 0.303 186 I C 1.432 177.569 176.117 0.033 0.000 1.221 186 I CA 1.015 62.337 61.300 0.037 0.000 1.444 186 I CB 0.126 38.160 38.000 0.056 0.000 1.331 186 I HN 0.771 nan 8.210 nan 0.000 0.572 187 E N 3.223 123.435 120.200 0.020 0.000 2.399 187 E HA -0.015 4.338 4.350 0.005 0.000 0.205 187 E C -0.156 176.447 176.600 0.006 0.000 0.906 187 E CA -0.109 56.298 56.400 0.012 0.000 0.998 187 E CB 0.369 30.069 29.700 0.000 0.000 1.002 187 E HN 0.799 nan 8.360 nan 0.000 0.501 188 D N 1.402 121.804 120.400 0.002 0.000 2.312 188 D HA -0.051 4.592 4.640 0.005 0.000 0.252 188 D C 0.775 177.067 176.300 -0.013 0.000 1.150 188 D CA -0.162 53.828 54.000 -0.017 0.000 0.870 188 D CB 1.583 42.371 40.800 -0.020 0.000 1.153 188 D HN 0.154 nan 8.370 nan 0.000 0.457 189 K N 2.366 122.735 120.400 -0.052 0.000 2.152 189 K HA -0.206 4.117 4.320 0.005 0.000 0.206 189 K C 1.099 177.701 176.600 0.002 0.000 1.048 189 K CA 0.837 57.099 56.287 -0.043 0.000 0.933 189 K CB 0.017 32.416 32.500 -0.169 0.000 0.721 189 K HN 0.276 nan 8.250 nan 0.000 0.447 190 E N 1.474 121.637 120.200 -0.063 0.000 2.051 190 E HA -0.212 4.142 4.350 0.005 0.000 0.192 190 E C 2.036 178.689 176.600 0.089 0.000 0.991 190 E CA 1.390 57.812 56.400 0.036 0.000 0.799 190 E CB -0.084 29.609 29.700 -0.013 0.000 0.748 190 E HN 0.594 nan 8.360 nan 0.000 0.449 191 E N 0.548 120.780 120.200 0.052 0.000 2.072 191 E HA -0.129 4.225 4.350 0.005 0.000 0.191 191 E C 2.241 178.885 176.600 0.073 0.000 0.985 191 E CA 0.604 57.038 56.400 0.057 0.000 0.801 191 E CB -0.037 29.687 29.700 0.041 0.000 0.750 191 E HN 0.174 nan 8.360 nan 0.000 0.452 192 I N 0.864 121.483 120.570 0.081 0.000 2.226 192 I HA -0.250 3.923 4.170 0.005 0.000 0.245 192 I C 2.544 178.721 176.117 0.100 0.000 1.100 192 I CA 0.950 62.306 61.300 0.093 0.000 1.374 192 I CB -0.332 37.727 38.000 0.098 0.000 1.057 192 I HN 0.177 nan 8.210 nan 0.000 0.413 193 A N 0.489 123.393 122.820 0.139 0.000 1.933 193 A HA -0.227 4.096 4.320 0.005 0.000 0.218 193 A C 2.197 179.826 177.584 0.075 0.000 1.175 193 A CA 1.659 53.773 52.037 0.127 0.000 0.628 193 A CB -0.549 18.598 19.000 0.244 0.000 0.814 193 A HN 0.439 nan 8.150 nan 0.000 0.444 194 E N -0.424 119.826 120.200 0.083 0.000 2.058 194 E HA -0.218 4.136 4.350 0.005 0.000 0.194 194 E C 2.338 178.968 176.600 0.049 0.000 0.997 194 E CA 1.405 57.843 56.400 0.062 0.000 0.801 194 E CB -0.190 29.548 29.700 0.063 0.000 0.746 194 E HN 0.572 nan 8.360 nan 0.000 0.450 195 R N 0.345 120.876 120.500 0.050 0.000 2.096 195 R HA -0.106 4.237 4.340 0.005 0.000 0.235 195 R C 2.462 178.773 176.300 0.020 0.000 1.127 195 R CA 1.076 57.197 56.100 0.034 0.000 0.968 195 R CB -0.417 29.914 30.300 0.052 0.000 0.861 195 R HN 0.053 nan 8.270 nan 0.000 0.440 196 V N 1.525 121.456 119.914 0.028 0.000 2.332 196 V HA -0.252 3.871 4.120 0.005 0.000 0.248 196 V C 2.288 178.380 176.094 -0.002 0.000 1.055 196 V CA 1.534 63.840 62.300 0.009 0.000 1.038 196 V CB -0.397 31.429 31.823 0.005 0.000 0.651 196 V HN 0.248 nan 8.190 nan 0.000 0.450 197 I N 0.038 120.611 120.570 0.005 0.000 2.226 197 I HA -0.188 3.985 4.170 0.005 0.000 0.245 197 I C 2.724 178.854 176.117 0.022 0.000 1.100 197 I CA 1.998 63.301 61.300 0.005 0.000 1.374 197 I CB -1.482 36.523 38.000 0.008 0.000 1.057 197 I HN 0.394 nan 8.210 nan 0.000 0.413 198 S N 0.600 116.322 115.700 0.037 0.000 2.359 198 S HA -0.198 4.275 4.470 0.005 0.000 0.224 198 S C 2.151 176.784 174.600 0.055 0.000 1.035 198 S CA 1.396 59.642 58.200 0.077 0.000 1.018 198 S CB -0.082 63.167 63.200 0.082 0.000 0.876 198 S HN 0.312 nan 8.310 nan 0.000 0.448 199 M N 0.369 119.962 119.600 -0.012 0.000 2.067 199 M HA -0.079 4.404 4.480 0.005 0.000 0.260 199 M C 2.196 178.487 176.300 -0.016 0.000 1.069 199 M CA 1.580 56.853 55.300 -0.045 0.000 1.117 199 M CB -0.605 31.954 32.600 -0.069 0.000 1.334 199 M HN 0.228 nan 8.290 nan 0.000 0.407 200 V N 0.269 120.173 119.914 -0.016 0.000 2.323 200 V HA -0.227 3.896 4.120 0.005 0.000 0.244 200 V C 2.253 178.340 176.094 -0.011 0.000 1.041 200 V CA 1.721 64.005 62.300 -0.025 0.000 1.025 200 V CB -0.638 31.162 31.823 -0.038 0.000 0.656 200 V HN 0.415 nan 8.190 nan 0.000 0.451 201 K N -0.187 120.217 120.400 0.006 0.000 2.031 201 K HA -0.102 4.221 4.320 0.005 0.000 0.205 201 K C 1.467 178.091 176.600 0.039 0.000 1.049 201 K CA 1.514 57.810 56.287 0.014 0.000 0.939 201 K CB -0.086 32.424 32.500 0.017 0.000 0.717 201 K HN 0.474 nan 8.250 nan 0.000 0.438 202 D N -1.039 119.416 120.400 0.092 0.000 2.398 202 D HA 0.068 4.712 4.640 0.005 0.000 0.210 202 D C 0.522 176.967 176.300 0.241 0.000 1.094 202 D CA 0.378 54.475 54.000 0.162 0.000 0.839 202 D CB 0.984 41.936 40.800 0.253 0.000 0.963 202 D HN 0.333 nan 8.370 nan 0.000 0.506 203 G N 0.841 109.724 108.800 0.139 0.000 2.273 203 G HA2 -0.051 3.912 3.960 0.005 0.000 0.280 203 G HA3 -0.051 3.912 3.960 0.005 0.000 0.280 203 G C 0.581 175.551 174.900 0.115 0.000 1.047 203 G CA 0.334 45.494 45.100 0.100 0.000 0.869 203 G HN 0.731 nan 8.290 nan 0.000 0.502 204 G N -1.729 107.074 108.800 0.005 0.000 2.342 204 G HA2 0.681 4.644 3.960 0.005 0.000 0.297 204 G HA3 0.681 4.644 3.960 0.005 0.000 0.297 204 G C -1.624 172.742 174.900 -0.891 0.000 1.313 204 G CA 0.066 44.854 45.100 -0.519 0.000 0.830 204 G HN 1.362 nan 8.290 nan 0.000 0.506 205 I N -1.052 118.662 120.570 -1.426 0.000 2.947 205 I HA 0.582 4.755 4.170 0.005 0.000 0.301 205 I C -0.752 174.853 176.117 -0.852 0.000 1.453 205 I CA -0.838 59.910 61.300 -0.921 0.000 0.984 205 I CB 2.277 39.928 38.000 -0.582 0.000 1.333 205 I HN 0.630 nan 8.210 nan 0.000 0.475 206 R N 3.344 123.641 120.500 -0.339 0.000 2.357 206 R HA 0.775 5.118 4.340 0.005 0.000 0.296 206 R C -0.237 176.014 176.300 -0.081 0.000 1.052 206 R CA -0.484 55.547 56.100 -0.116 0.000 0.988 206 R CB 1.277 31.626 30.300 0.081 0.000 1.025 206 R HN 0.725 nan 8.270 nan 0.000 0.469 207 A N 2.713 125.510 122.820 -0.038 0.000 2.292 207 A HA 0.129 4.452 4.320 0.005 0.000 0.265 207 A C 1.641 179.253 177.584 0.047 0.000 1.133 207 A CA -0.382 51.674 52.037 0.031 0.000 0.807 207 A CB -0.000 19.024 19.000 0.041 0.000 1.102 207 A HN 0.965 nan 8.150 nan 0.000 0.502 208 I N -1.770 118.835 120.570 0.057 0.000 2.530 208 I HA -0.181 3.992 4.170 0.005 0.000 0.257 208 I C 1.280 177.420 176.117 0.038 0.000 1.179 208 I CA 2.057 63.384 61.300 0.045 0.000 1.440 208 I CB -0.664 37.357 38.000 0.036 0.000 1.087 208 I HN 0.666 nan 8.210 nan 0.000 0.440 209 N N 1.375 120.098 118.700 0.039 0.000 2.270 209 N HA 0.126 4.869 4.740 0.005 0.000 0.198 209 N C 1.353 176.890 175.510 0.046 0.000 1.117 209 N CA 0.626 53.699 53.050 0.037 0.000 0.845 209 N CB 0.532 39.039 38.487 0.034 0.000 0.980 209 N HN 0.531 nan 8.380 nan 0.000 0.486 210 G N 0.030 108.862 108.800 0.053 0.000 2.217 210 G HA2 -0.285 3.678 3.960 0.005 0.000 0.246 210 G HA3 -0.285 3.678 3.960 0.005 0.000 0.246 210 G C -0.338 174.619 174.900 0.096 0.000 0.990 210 G CA 0.056 45.198 45.100 0.070 0.000 0.627 210 G HN 0.488 nan 8.290 nan 0.000 0.522 211 E N 0.163 120.412 120.200 0.083 0.000 2.384 211 E HA 0.162 4.515 4.350 0.005 0.000 0.266 211 E C 0.263 176.943 176.600 0.134 0.000 1.012 211 E CA -0.603 55.862 56.400 0.109 0.000 0.901 211 E CB 0.665 30.411 29.700 0.078 0.000 0.967 211 E HN 0.351 nan 8.360 nan 0.000 0.435 212 W N 4.423 125.722 121.300 -0.001 0.000 2.210 212 W HA 0.171 4.833 4.660 0.004 0.000 0.330 212 W C -1.253 175.256 176.519 -0.017 0.000 1.334 212 W CA -0.284 57.052 57.345 -0.015 0.000 1.227 212 W CB 0.687 30.137 29.460 -0.017 0.000 1.178 212 W HN 0.187 nan 8.180 nan 0.000 0.560 213 V N 6.937 126.417 119.914 -0.723 0.000 2.378 213 V HA 0.072 4.195 4.120 0.005 0.000 0.288 213 V C -0.007 175.697 176.094 -0.649 0.000 1.016 213 V CA -0.726 61.279 62.300 -0.492 0.000 0.840 213 V CB 1.419 33.005 31.823 -0.394 0.000 0.994 213 V HN 0.381 nan 8.190 nan 0.000 0.431 214 D N 5.128 125.391 120.400 -0.228 0.000 2.351 214 D HA 0.494 5.138 4.640 0.005 0.000 0.251 214 D C -0.437 175.792 176.300 -0.118 0.000 1.137 214 D CA 0.290 54.245 54.000 -0.074 0.000 0.879 214 D CB 1.773 42.621 40.800 0.080 0.000 1.181 214 D HN 0.311 nan 8.370 nan 0.000 0.448 215 L N 2.035 123.187 121.223 -0.119 0.000 2.408 215 L HA 0.348 4.691 4.340 0.005 0.000 0.268 215 L C 0.211 177.041 176.870 -0.067 0.000 0.986 215 L CA -0.866 53.914 54.840 -0.099 0.000 0.820 215 L CB 2.242 44.198 42.059 -0.172 0.000 1.303 215 L HN -0.027 nan 8.230 nan 0.000 0.411 216 K N 2.239 122.591 120.400 -0.080 0.000 2.258 216 K HA 0.498 4.822 4.320 0.005 0.000 0.284 216 K C -0.980 175.610 176.600 -0.016 0.000 1.051 216 K CA -0.514 55.698 56.287 -0.126 0.000 0.923 216 K CB 1.921 34.164 32.500 -0.429 0.000 1.046 216 K HN 0.241 nan 8.250 nan 0.000 0.474 217 V N 4.108 124.018 119.914 -0.006 0.000 2.304 217 V HA 0.086 4.209 4.120 0.005 0.000 0.278 217 V C -0.171 175.953 176.094 0.050 0.000 1.018 217 V CA -0.421 61.891 62.300 0.019 0.000 0.814 217 V CB 1.004 32.814 31.823 -0.021 0.000 1.021 217 V HN 0.796 nan 8.190 nan 0.000 0.440 218 D N 1.766 122.249 120.400 0.138 0.000 2.463 218 D HA 0.141 4.785 4.640 0.005 0.000 0.237 218 D C 0.897 177.349 176.300 0.253 0.000 1.013 218 D CA 0.808 54.975 54.000 0.278 0.000 0.910 218 D CB 1.280 42.293 40.800 0.355 0.000 1.080 218 D HN 0.551 nan 8.370 nan 0.000 0.498 219 T N 0.057 114.673 114.554 0.103 0.000 2.933 219 T HA 0.597 4.950 4.350 0.005 0.000 0.305 219 T C -1.551 173.104 174.700 -0.074 0.000 1.092 219 T CA -0.571 61.543 62.100 0.022 0.000 1.008 219 T CB 1.093 69.942 68.868 -0.032 0.000 1.102 219 T HN -0.172 nan 8.240 nan 0.000 0.469 220 I N 3.070 123.582 120.570 -0.097 0.000 2.406 220 I HA 0.395 4.568 4.170 0.005 0.000 0.290 220 I C 0.376 176.369 176.117 -0.206 0.000 0.999 220 I CA -0.901 60.305 61.300 -0.157 0.000 1.124 220 I CB 1.526 39.472 38.000 -0.089 0.000 1.289 220 I HN 0.640 nan 8.210 nan 0.000 0.441 221 C N 8.538 127.636 119.300 -0.338 0.000 2.482 221 C HA 0.581 5.044 4.460 0.005 0.000 0.378 221 C C 0.482 175.279 174.990 -0.321 0.000 1.284 221 C CA -0.258 58.572 59.018 -0.313 0.000 1.826 221 C CB -0.867 26.665 27.740 -0.346 0.000 2.473 221 C HN 0.602 nan 8.230 nan 0.000 0.562 222 V N 5.709 125.418 119.914 -0.341 0.000 3.103 222 V HA 0.739 4.863 4.120 0.005 0.000 0.318 222 V C -0.535 175.244 176.094 -0.525 0.000 1.114 222 V CA -0.514 61.566 62.300 -0.366 0.000 1.020 222 V CB 1.756 33.504 31.823 -0.124 0.000 1.085 222 V HN 0.877 nan 8.190 nan 0.000 0.446 223 H N 0.454 119.563 119.070 0.065 0.000 2.834 223 H HA 0.759 5.318 4.556 0.006 0.000 0.369 223 H C 0.099 175.469 175.328 0.071 0.000 1.174 223 H CA -0.305 55.786 56.048 0.072 0.000 1.165 223 H CB 2.422 32.228 29.762 0.073 0.000 1.820 223 H HN 1.090 nan 8.280 nan 0.000 0.558 224 G N 0.391 109.319 108.800 0.214 0.000 5.084 224 G HA2 0.020 3.983 3.960 0.005 0.000 0.241 224 G HA3 0.020 3.983 3.960 0.005 0.000 0.241 224 G C 0.092 175.066 174.900 0.124 0.000 0.918 224 G CA -0.324 44.865 45.100 0.149 0.000 0.754 224 G HN 0.490 nan 8.290 nan 0.000 0.478 225 D N 0.810 121.281 120.400 0.118 0.000 2.219 225 D HA -0.047 4.596 4.640 0.005 0.000 0.205 225 D C 0.779 177.111 176.300 0.054 0.000 0.970 225 D CA 1.140 55.185 54.000 0.076 0.000 0.851 225 D CB 0.403 41.227 40.800 0.041 0.000 0.943 225 D HN 0.601 nan 8.370 nan 0.000 0.488 226 N N -1.893 116.840 118.700 0.055 0.000 2.927 226 N HA 0.177 4.921 4.740 0.005 0.000 0.248 226 N C -2.725 172.813 175.510 0.048 0.000 1.443 226 N CA -1.358 51.717 53.050 0.042 0.000 0.870 226 N CB 1.179 39.680 38.487 0.024 0.000 1.444 226 N HN -0.428 nan 8.380 nan 0.000 0.519 227 P HA -0.242 nan 4.420 nan 0.000 0.216 227 P C 1.026 178.346 177.300 0.033 0.000 1.154 227 P CA 1.838 64.963 63.100 0.042 0.000 0.865 227 P CB 0.215 31.934 31.700 0.032 0.000 0.789 228 K N 0.143 120.557 120.400 0.023 0.000 2.026 228 K HA -0.100 4.223 4.320 0.005 0.000 0.208 228 K C 1.941 178.555 176.600 0.023 0.000 1.048 228 K CA 1.853 58.148 56.287 0.013 0.000 0.929 228 K CB -1.225 31.279 32.500 0.006 0.000 0.713 228 K HN -0.026 nan 8.250 nan 0.000 0.439 229 A N 0.084 122.930 122.820 0.043 0.000 1.898 229 A HA -0.066 4.257 4.320 0.005 0.000 0.216 229 A C 2.304 179.928 177.584 0.066 0.000 1.181 229 A CA 1.705 53.786 52.037 0.072 0.000 0.620 229 A CB -0.699 18.363 19.000 0.104 0.000 0.819 229 A HN 0.136 nan 8.150 nan 0.000 0.442 230 V N 0.064 120.016 119.914 0.064 0.000 2.407 230 V HA -0.262 3.861 4.120 0.005 0.000 0.248 230 V C 2.462 178.540 176.094 -0.026 0.000 1.055 230 V CA 2.232 64.569 62.300 0.061 0.000 1.049 230 V CB -0.705 31.186 31.823 0.113 0.000 0.662 230 V HN 0.752 nan 8.190 nan 0.000 0.455 231 E N 0.205 120.399 120.200 -0.010 0.000 2.051 231 E HA -0.217 4.136 4.350 0.005 0.000 0.192 231 E C 2.226 178.801 176.600 -0.040 0.000 0.991 231 E CA 1.670 58.049 56.400 -0.036 0.000 0.799 231 E CB -0.142 29.546 29.700 -0.020 0.000 0.748 231 E HN 0.598 nan 8.360 nan 0.000 0.449 232 I N 0.589 121.154 120.570 -0.009 0.000 2.226 232 I HA -0.256 3.918 4.170 0.005 0.000 0.245 232 I C 2.455 178.586 176.117 0.023 0.000 1.100 232 I CA 1.337 62.655 61.300 0.031 0.000 1.374 232 I CB -0.375 37.654 38.000 0.050 0.000 1.057 232 I HN 0.167 nan 8.210 nan 0.000 0.413 233 T N -0.411 114.123 114.554 -0.034 0.000 2.746 233 T HA -0.198 4.155 4.350 0.005 0.000 0.267 233 T C 2.110 176.661 174.700 -0.249 0.000 1.039 233 T CA 1.845 63.894 62.100 -0.085 0.000 1.142 233 T CB -0.226 68.617 68.868 -0.043 0.000 0.866 233 T HN 0.328 nan 8.240 nan 0.000 0.444 234 S N -0.123 115.289 115.700 -0.480 0.000 2.368 234 S HA -0.138 4.335 4.470 0.005 0.000 0.225 234 S C 1.874 176.330 174.600 -0.240 0.000 1.030 234 S CA 0.947 58.693 58.200 -0.756 0.000 0.999 234 S CB -0.515 62.225 63.200 -0.768 0.000 0.844 234 S HN 0.563 nan 8.310 nan 0.000 0.459 235 Y N 1.801 121.977 120.300 -0.206 0.000 2.200 235 Y HA 0.022 4.576 4.550 0.006 0.000 0.290 235 Y C 1.942 177.796 175.900 -0.077 0.000 1.137 235 Y CA 1.403 59.440 58.100 -0.106 0.000 1.163 235 Y CB -0.393 38.025 38.460 -0.070 0.000 0.988 235 Y HN 0.290 nan 8.280 nan 0.000 0.518 236 I N -0.360 120.193 120.570 -0.028 0.000 2.208 236 I HA -0.348 3.825 4.170 0.005 0.000 0.245 236 I C 2.564 178.614 176.117 -0.112 0.000 1.097 236 I CA 1.775 63.034 61.300 -0.069 0.000 1.363 236 I CB -0.350 37.640 38.000 -0.017 0.000 1.051 236 I HN 0.105 nan 8.210 nan 0.000 0.413 237 R N 1.587 122.029 120.500 -0.097 0.000 2.073 237 R HA -0.234 4.110 4.340 0.005 0.000 0.234 237 R C 2.207 178.454 176.300 -0.089 0.000 1.134 237 R CA 1.801 57.868 56.100 -0.055 0.000 0.952 237 R CB -0.268 30.039 30.300 0.012 0.000 0.850 237 R HN 0.055 nan 8.270 nan 0.000 0.433 238 K N -0.164 120.149 120.400 -0.144 0.000 2.001 238 K HA -0.126 4.198 4.320 0.005 0.000 0.214 238 K C 1.802 178.267 176.600 -0.225 0.000 1.050 238 K CA 2.283 58.465 56.287 -0.176 0.000 0.934 238 K CB -0.594 31.760 32.500 -0.244 0.000 0.718 238 K HN 0.111 nan 8.250 nan 0.000 0.443 239 V N 1.122 120.823 119.914 -0.356 0.000 2.343 239 V HA -0.237 3.886 4.120 0.005 0.000 0.247 239 V C 2.370 178.373 176.094 -0.153 0.000 1.051 239 V CA 1.906 64.033 62.300 -0.288 0.000 1.036 239 V CB -0.492 31.127 31.823 -0.340 0.000 0.654 239 V HN 0.305 nan 8.190 nan 0.000 0.451 240 L N -0.355 120.794 121.223 -0.123 0.000 2.083 240 L HA -0.152 4.192 4.340 0.005 0.000 0.209 240 L C 2.797 179.628 176.870 -0.064 0.000 1.083 240 L CA 1.370 56.163 54.840 -0.078 0.000 0.752 240 L CB -0.602 41.420 42.059 -0.060 0.000 0.899 240 L HN 0.349 nan 8.230 nan 0.000 0.433 241 E N 0.267 120.430 120.200 -0.063 0.000 2.077 241 E HA -0.217 4.136 4.350 0.005 0.000 0.193 241 E C 1.995 178.568 176.600 -0.045 0.000 0.989 241 E CA 1.172 57.546 56.400 -0.043 0.000 0.800 241 E CB -0.182 29.499 29.700 -0.032 0.000 0.746 241 E HN 0.589 nan 8.360 nan 0.000 0.452 242 E N 0.681 120.844 120.200 -0.061 0.000 2.204 242 E HA -0.130 4.223 4.350 0.005 0.000 0.194 242 E C 1.504 178.077 176.600 -0.044 0.000 0.989 242 E CA 0.496 56.864 56.400 -0.052 0.000 0.824 242 E CB 0.060 29.719 29.700 -0.067 0.000 0.756 242 E HN 0.184 nan 8.360 nan 0.000 0.477 243 E N -0.214 119.956 120.200 -0.050 0.000 2.502 243 E HA 0.006 4.359 4.350 0.005 0.000 0.194 243 E C 1.033 177.611 176.600 -0.036 0.000 1.062 243 E CA 0.468 56.844 56.400 -0.041 0.000 0.867 243 E CB 0.623 30.297 29.700 -0.043 0.000 0.888 243 E HN 0.389 nan 8.360 nan 0.000 0.510 244 G N 1.180 109.959 108.800 -0.036 0.000 2.143 244 G HA2 -0.285 3.678 3.960 0.005 0.000 0.248 244 G HA3 -0.285 3.678 3.960 0.005 0.000 0.248 244 G C 0.432 175.309 174.900 -0.039 0.000 0.991 244 G CA 0.421 45.502 45.100 -0.032 0.000 0.689 244 G HN 0.177 nan 8.290 nan 0.000 0.522 245 V N 0.643 120.530 119.914 -0.045 0.000 2.530 245 V HA 0.285 4.408 4.120 0.005 0.000 0.282 245 V C 0.951 177.015 176.094 -0.051 0.000 1.048 245 V CA -0.162 62.104 62.300 -0.056 0.000 0.997 245 V CB 1.419 33.205 31.823 -0.061 0.000 0.987 245 V HN 0.319 nan 8.190 nan 0.000 0.477 246 K N 5.341 125.703 120.400 -0.063 0.000 2.316 246 K HA 0.437 4.760 4.320 0.005 0.000 0.289 246 K C -0.568 176.007 176.600 -0.042 0.000 1.070 246 K CA -0.038 56.222 56.287 -0.046 0.000 0.928 246 K CB 0.668 33.138 32.500 -0.050 0.000 1.039 246 K HN 0.546 nan 8.250 nan 0.000 0.480 247 I N 5.101 125.666 120.570 -0.008 0.000 2.291 247 I HA 0.128 4.301 4.170 0.005 0.000 0.290 247 I C -0.097 176.051 176.117 0.052 0.000 1.050 247 I CA -0.727 60.583 61.300 0.016 0.000 1.245 247 I CB 0.511 38.523 38.000 0.020 0.000 1.405 247 I HN 0.286 nan 8.210 nan 0.000 0.478 248 V N 4.701 124.676 119.914 0.102 0.000 3.114 248 V HA 0.685 4.808 4.120 0.005 0.000 0.308 248 V C -2.785 173.438 176.094 0.216 0.000 1.168 248 V CA -2.356 60.033 62.300 0.148 0.000 1.015 248 V CB 1.972 33.898 31.823 0.171 0.000 1.050 248 V HN 0.370 nan 8.190 nan 0.000 0.433 249 P HA 0.225 nan 4.420 nan 0.000 0.271 249 P C 0.945 178.192 177.300 -0.089 0.000 1.218 249 P CA -0.110 63.013 63.100 0.037 0.000 0.780 249 P CB 0.932 32.641 31.700 0.016 0.000 0.901 250 M N 2.068 121.506 119.600 -0.271 0.000 2.143 250 M HA -0.246 4.237 4.480 0.005 0.000 0.258 250 M C 2.087 178.013 176.300 -0.623 0.000 1.071 250 M CA 2.482 57.364 55.300 -0.696 0.000 1.088 250 M CB -0.858 31.477 32.600 -0.441 0.000 1.360 250 M HN 0.436 nan 8.290 nan 0.000 0.404 251 K N 0.418 120.654 120.400 -0.275 0.000 2.281 251 K HA -0.172 4.151 4.320 0.005 0.000 0.203 251 K C 1.232 177.751 176.600 -0.135 0.000 1.046 251 K CA 1.597 57.787 56.287 -0.162 0.000 0.938 251 K CB -0.383 32.083 32.500 -0.057 0.000 0.737 251 K HN 0.455 nan 8.250 nan 0.000 0.458 252 E N -0.010 120.121 120.200 -0.115 0.000 2.358 252 E HA -0.073 4.280 4.350 0.005 0.000 0.195 252 E C 0.843 177.514 176.600 0.119 0.000 1.010 252 E CA 0.951 57.368 56.400 0.029 0.000 0.856 252 E CB 0.057 29.830 29.700 0.122 0.000 0.795 252 E HN 0.692 nan 8.360 nan 0.000 0.504 253 F N -2.517 117.439 119.950 0.011 0.000 2.925 253 F HA 0.321 4.850 4.527 0.004 0.000 0.359 253 F C 0.470 176.280 175.800 0.016 0.000 1.038 253 F CA -0.644 57.363 58.000 0.011 0.000 1.130 253 F CB 0.239 39.243 39.000 0.007 0.000 1.093 253 F HN -0.273 nan 8.300 nan 0.000 0.561 254 I N 0.000 120.386 120.570 -0.307 0.000 2.984 254 I HA 0.000 4.173 4.170 0.005 0.000 0.288 254 I CA 0.000 61.218 61.300 -0.136 0.000 1.566 254 I CB 0.000 37.854 38.000 -0.244 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494