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 3kr0_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.709 177.584 0.209 0.000 1.274 24 A CA 0.000 52.145 52.037 0.180 0.000 0.836 24 A CB 0.000 19.051 19.000 0.085 0.000 0.831 25 S N 1.349 117.134 115.700 0.142 0.000 2.441 25 S HA -0.088 4.383 4.470 0.001 0.000 0.242 25 S C 2.004 176.674 174.600 0.117 0.000 1.018 25 S CA 1.720 60.004 58.200 0.139 0.000 0.988 25 S CB -0.445 62.809 63.200 0.090 0.000 0.778 25 S HN 1.245 nan 8.310 nan 0.000 0.498 26 A N 0.303 123.158 122.820 0.059 0.000 1.978 26 A HA -0.130 4.191 4.320 0.001 0.000 0.220 26 A C 1.685 179.254 177.584 -0.025 0.000 1.170 26 A CA 1.270 53.288 52.037 -0.032 0.000 0.636 26 A CB -0.870 18.045 19.000 -0.142 0.000 0.810 26 A HN 0.607 nan 8.150 nan 0.000 0.448 27 Y N -0.145 120.224 120.300 0.115 0.000 2.680 27 Y HA -0.116 4.435 4.550 0.001 0.000 0.303 27 Y C 2.451 178.471 175.900 0.200 0.000 1.166 27 Y CA 0.946 59.139 58.100 0.155 0.000 1.344 27 Y CB 0.171 38.690 38.460 0.097 0.000 1.002 27 Y HN 0.326 nan 8.280 nan 0.000 0.537 28 Q N -0.224 119.740 119.800 0.274 0.000 2.311 28 Q HA -0.022 4.318 4.340 0.001 0.000 0.203 28 Q C 1.700 177.808 176.000 0.179 0.000 0.954 28 Q CA 0.963 56.891 55.803 0.209 0.000 0.885 28 Q CB -0.021 28.809 28.738 0.153 0.000 0.963 28 Q HN 0.493 nan 8.270 nan 0.000 0.471 29 R N -0.675 119.922 120.500 0.161 0.000 2.317 29 R HA 0.107 4.448 4.340 0.001 0.000 0.208 29 R C 0.101 176.497 176.300 0.159 0.000 0.914 29 R CA -0.408 55.765 56.100 0.121 0.000 1.060 29 R CB 0.074 30.411 30.300 0.060 0.000 1.015 29 R HN 0.035 nan 8.270 nan 0.000 0.498 30 F N 3.186 123.179 119.950 0.072 0.000 2.546 30 F HA -0.069 4.459 4.527 0.001 0.000 0.388 30 F C -0.025 175.840 175.800 0.108 0.000 1.051 30 F CA 0.354 58.412 58.000 0.097 0.000 1.130 30 F CB 0.295 39.411 39.000 0.194 0.000 1.044 30 F HN -0.055 nan 8.300 nan 0.000 0.553 31 E N 8.658 128.700 120.200 -0.263 0.000 2.046 31 E HA 0.126 4.476 4.350 0.001 0.000 0.279 31 E C -1.869 174.554 176.600 -0.295 0.000 0.989 31 E CA -1.689 54.614 56.400 -0.162 0.000 0.798 31 E CB 0.951 30.602 29.700 -0.083 0.000 1.086 31 E HN 0.472 nan 8.360 nan 0.000 0.399 32 P HA -0.187 nan 4.420 nan 0.000 0.215 32 P C 1.144 178.479 177.300 0.058 0.000 1.153 32 P CA 0.958 64.106 63.100 0.081 0.000 0.853 32 P CB 0.302 32.139 31.700 0.229 0.000 0.788 33 R N -0.154 120.370 120.500 0.041 0.000 2.091 33 R HA -0.044 4.297 4.340 0.001 0.000 0.238 33 R C 2.214 178.517 176.300 0.005 0.000 1.136 33 R CA 1.799 57.920 56.100 0.035 0.000 0.959 33 R CB -1.884 28.449 30.300 0.055 0.000 0.856 33 R HN 0.187 nan 8.270 nan 0.000 0.437 34 A N 0.063 122.872 122.820 -0.018 0.000 2.014 34 A HA -0.160 4.161 4.320 0.001 0.000 0.218 34 A C 2.024 179.596 177.584 -0.021 0.000 1.163 34 A CA 0.862 52.883 52.037 -0.026 0.000 0.652 34 A CB -0.548 18.430 19.000 -0.038 0.000 0.808 34 A HN 0.390 nan 8.150 nan 0.000 0.449 35 Y N 0.483 120.682 120.300 -0.169 0.000 2.184 35 Y HA -0.090 4.461 4.550 0.001 0.000 0.290 35 Y C 1.866 177.745 175.900 -0.035 0.000 1.129 35 Y CA 1.670 59.704 58.100 -0.110 0.000 1.144 35 Y CB -0.356 38.026 38.460 -0.130 0.000 0.995 35 Y HN 0.205 nan 8.280 nan 0.000 0.513 36 L N 0.201 121.363 121.223 -0.102 0.000 1.989 36 L HA -0.258 4.082 4.340 0.001 0.000 0.211 36 L C 2.748 179.509 176.870 -0.181 0.000 1.071 36 L CA 2.040 56.730 54.840 -0.251 0.000 0.749 36 L CB -0.697 41.019 42.059 -0.572 0.000 0.890 36 L HN 0.130 nan 8.230 nan 0.000 0.431 37 R N 0.181 120.627 120.500 -0.089 0.000 2.117 37 R HA -0.208 4.133 4.340 0.001 0.000 0.243 37 R C 1.921 178.159 176.300 -0.104 0.000 1.143 37 R CA 1.908 57.986 56.100 -0.036 0.000 0.968 37 R CB -0.160 30.134 30.300 -0.010 0.000 0.863 37 R HN 0.390 nan 8.270 nan 0.000 0.444 38 N N -0.122 118.473 118.700 -0.175 0.000 2.416 38 N HA -0.038 4.703 4.740 0.001 0.000 0.177 38 N C 0.504 175.810 175.510 -0.341 0.000 1.036 38 N CA 0.840 53.769 53.050 -0.201 0.000 0.901 38 N CB 0.157 38.552 38.487 -0.154 0.000 0.976 38 N HN 0.358 nan 8.380 nan 0.000 0.444 39 N N -1.279 117.105 118.700 -0.527 0.000 2.266 39 N HA 0.091 4.831 4.740 0.001 0.000 0.217 39 N C -0.036 174.874 175.510 -0.999 0.000 1.211 39 N CA 0.193 52.717 53.050 -0.877 0.000 0.881 39 N CB 0.561 38.236 38.487 -1.354 0.000 1.153 39 N HN 0.223 nan 8.380 nan 0.000 0.489 40 Y N 0.483 120.643 120.300 -0.233 0.000 2.675 40 Y HA 0.571 5.122 4.550 0.001 0.000 0.248 40 Y C 0.516 176.457 175.900 0.068 0.000 1.161 40 Y CA -0.551 57.501 58.100 -0.080 0.000 1.203 40 Y CB 0.923 39.225 38.460 -0.264 0.000 1.262 40 Y HN -0.079 nan 8.280 nan 0.000 0.544 41 A N 0.224 123.086 122.820 0.070 0.000 2.346 41 A HA 0.765 5.086 4.320 0.001 0.000 0.313 41 A C -2.794 174.782 177.584 -0.014 0.000 1.140 41 A CA -2.150 49.920 52.037 0.056 0.000 0.826 41 A CB 0.754 19.781 19.000 0.044 0.000 1.332 41 A HN -0.131 nan 8.150 nan 0.000 0.457 42 P HA 0.109 nan 4.420 nan 0.000 0.267 42 P C -1.701 175.575 177.300 -0.039 0.000 1.200 42 P CA -0.567 62.512 63.100 -0.035 0.000 0.772 42 P CB 0.319 32.000 31.700 -0.031 0.000 0.855 43 P HA 0.063 nan 4.420 nan 0.000 0.226 43 P C 1.087 178.363 177.300 -0.041 0.000 1.161 43 P CA 1.088 64.179 63.100 -0.016 0.000 0.804 43 P CB 0.400 32.114 31.700 0.023 0.000 0.829 44 R N -0.047 120.396 120.500 -0.094 0.000 2.148 44 R HA 0.015 4.356 4.340 0.001 0.000 0.227 44 R C 2.417 178.654 176.300 -0.106 0.000 1.103 44 R CA 1.358 57.376 56.100 -0.137 0.000 0.983 44 R CB -0.835 29.320 30.300 -0.242 0.000 0.874 44 R HN 0.232 nan 8.270 nan 0.000 0.451 45 G N 0.451 109.213 108.800 -0.063 0.000 2.813 45 G HA2 -0.155 3.806 3.960 0.001 0.000 0.209 45 G HA3 -0.155 3.806 3.960 0.001 0.000 0.209 45 G C -0.147 174.691 174.900 -0.104 0.000 1.150 45 G CA -0.233 44.878 45.100 0.018 0.000 0.785 45 G HN 0.179 nan 8.290 nan 0.000 0.535 46 D N 0.600 120.938 120.400 -0.103 0.000 2.344 46 D HA 0.175 4.816 4.640 0.001 0.000 0.253 46 D C 1.500 177.682 176.300 -0.197 0.000 1.255 46 D CA -0.178 53.745 54.000 -0.128 0.000 0.894 46 D CB 0.439 41.199 40.800 -0.067 0.000 1.067 46 D HN 0.042 nan 8.370 nan 0.000 0.492 47 L N 3.103 124.128 121.223 -0.331 0.000 2.591 47 L HA 0.042 4.383 4.340 0.001 0.000 0.228 47 L C 2.029 178.693 176.870 -0.344 0.000 1.133 47 L CA -0.301 54.218 54.840 -0.536 0.000 0.880 47 L CB -0.195 41.209 42.059 -1.091 0.000 1.033 47 L HN 0.547 nan 8.230 nan 0.000 0.450 48 C N -0.013 119.217 119.300 -0.117 0.000 2.432 48 C HA -0.122 4.338 4.460 0.001 0.000 0.277 48 C C 1.633 176.641 174.990 0.029 0.000 1.249 48 C CA 0.376 59.406 59.018 0.020 0.000 1.725 48 C CB -0.892 26.853 27.740 0.009 0.000 2.028 48 C HN 0.503 nan 8.230 nan 0.000 0.477 49 N N 1.084 119.784 118.700 -0.001 0.000 2.452 49 N HA 0.083 4.824 4.740 0.001 0.000 0.266 49 N C -1.796 173.737 175.510 0.038 0.000 1.175 49 N CA -1.164 51.901 53.050 0.025 0.000 0.945 49 N CB 1.261 39.767 38.487 0.032 0.000 1.063 49 N HN 0.248 nan 8.380 nan 0.000 0.472 50 P HA 0.075 nan 4.420 nan 0.000 0.241 50 P C 0.162 177.527 177.300 0.110 0.000 1.191 50 P CA 0.560 63.707 63.100 0.078 0.000 0.771 50 P CB 0.421 32.170 31.700 0.081 0.000 0.929 51 N N -0.237 118.538 118.700 0.124 0.000 2.322 51 N HA 0.076 4.816 4.740 0.001 0.000 0.194 51 N C 1.090 176.740 175.510 0.233 0.000 1.126 51 N CA 0.248 53.411 53.050 0.188 0.000 0.845 51 N CB 0.031 38.616 38.487 0.164 0.000 0.976 51 N HN 0.125 nan 8.380 nan 0.000 0.475 52 G N -0.406 108.475 108.800 0.136 0.000 2.580 52 G HA2 0.214 4.175 3.960 0.001 0.000 0.278 52 G HA3 0.214 4.175 3.960 0.001 0.000 0.278 52 G C 1.145 175.979 174.900 -0.110 0.000 1.212 52 G CA -0.494 44.652 45.100 0.076 0.000 0.939 52 G HN 0.040 nan 8.290 nan 0.000 0.513 53 V N 1.319 121.084 119.914 -0.248 0.000 2.307 53 V HA -0.023 4.098 4.120 0.001 0.000 0.245 53 V C 2.693 178.659 176.094 -0.214 0.000 1.045 53 V CA 3.044 65.005 62.300 -0.564 0.000 1.024 53 V CB -0.906 30.699 31.823 -0.363 0.000 0.651 53 V HN 0.844 nan 8.190 nan 0.000 0.449 54 G N 0.170 108.901 108.800 -0.115 0.000 2.514 54 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 54 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 54 G C -0.123 174.762 174.900 -0.025 0.000 1.198 54 G CA 1.228 46.308 45.100 -0.033 0.000 0.780 54 G HN 0.541 nan 8.290 nan 0.000 0.565 55 P HA -0.164 nan 4.420 nan 0.000 0.216 55 P C 1.348 178.663 177.300 0.026 0.000 1.153 55 P CA 1.269 64.348 63.100 -0.033 0.000 0.858 55 P CB -0.140 31.548 31.700 -0.020 0.000 0.789 56 W N 1.308 122.507 121.300 -0.169 0.000 2.335 56 W HA -0.165 4.496 4.660 0.001 0.000 0.311 56 W C 2.118 178.549 176.519 -0.146 0.000 1.213 56 W CA 1.779 59.018 57.345 -0.177 0.000 1.274 56 W CB -0.469 28.768 29.460 -0.371 0.000 1.148 56 W HN -0.188 nan 8.180 nan 0.000 0.498 57 K N -0.030 120.476 120.400 0.177 0.000 2.009 57 K HA -0.206 4.115 4.320 0.001 0.000 0.210 57 K C 1.986 178.555 176.600 -0.052 0.000 1.049 57 K CA 2.014 58.364 56.287 0.105 0.000 0.929 57 K CB -0.897 31.791 32.500 0.314 0.000 0.714 57 K HN 0.267 nan 8.250 nan 0.000 0.440 58 L N 0.534 121.780 121.223 0.037 0.000 2.127 58 L HA -0.171 4.169 4.340 0.001 0.000 0.211 58 L C 2.676 179.494 176.870 -0.087 0.000 1.089 58 L CA 1.061 55.929 54.840 0.048 0.000 0.757 58 L CB -0.340 41.784 42.059 0.109 0.000 0.899 58 L HN 0.185 nan 8.230 nan 0.000 0.434 59 R N -0.730 119.653 120.500 -0.195 0.000 2.090 59 R HA -0.123 4.218 4.340 0.001 0.000 0.228 59 R C 2.441 178.482 176.300 -0.431 0.000 1.110 59 R CA 1.566 57.511 56.100 -0.259 0.000 0.973 59 R CB -0.264 29.875 30.300 -0.267 0.000 0.869 59 R HN 0.403 nan 8.270 nan 0.000 0.440 60 C N 0.454 119.311 119.300 -0.739 0.000 2.446 60 C HA -0.039 4.422 4.460 0.001 0.000 0.277 60 C C 2.546 177.021 174.990 -0.859 0.000 1.275 60 C CA 0.408 58.736 59.018 -1.151 0.000 1.727 60 C CB -0.900 25.593 27.740 -2.078 0.000 2.010 60 C HN 0.466 nan 8.230 nan 0.000 0.486 61 L N 1.281 122.216 121.223 -0.480 0.000 1.955 61 L HA -0.191 4.150 4.340 0.001 0.000 0.213 61 L C 2.973 179.894 176.870 0.084 0.000 1.072 61 L CA 1.891 56.699 54.840 -0.053 0.000 0.755 61 L CB -1.109 41.008 42.059 0.098 0.000 0.888 61 L HN 0.333 nan 8.230 nan 0.000 0.432 62 A N -0.404 122.422 122.820 0.011 0.000 1.873 62 A HA -0.315 4.005 4.320 0.001 0.000 0.218 62 A C 2.196 179.769 177.584 -0.017 0.000 1.193 62 A CA 2.129 54.188 52.037 0.036 0.000 0.629 62 A CB -0.766 18.230 19.000 -0.007 0.000 0.826 62 A HN 0.519 nan 8.150 nan 0.000 0.447 63 Q N -1.130 118.592 119.800 -0.130 0.000 2.077 63 Q HA -0.163 4.178 4.340 0.001 0.000 0.206 63 Q C 2.299 178.184 176.000 -0.192 0.000 0.989 63 Q CA 2.206 57.922 55.803 -0.146 0.000 0.853 63 Q CB -0.486 28.137 28.738 -0.192 0.000 0.907 63 Q HN 0.730 nan 8.270 nan 0.000 0.418 64 T N 0.499 114.867 114.554 -0.310 0.000 2.674 64 T HA -0.146 4.205 4.350 0.001 0.000 0.265 64 T C 1.453 175.760 174.700 -0.655 0.000 1.039 64 T CA 1.383 63.129 62.100 -0.591 0.000 1.150 64 T CB -0.444 67.985 68.868 -0.732 0.000 0.864 64 T HN 0.199 nan 8.240 nan 0.000 0.427 65 F N 1.621 121.312 119.950 -0.432 0.000 2.216 65 F HA 0.025 4.553 4.527 0.001 0.000 0.300 65 F C 2.642 178.237 175.800 -0.342 0.000 1.085 65 F CA 0.667 58.364 58.000 -0.505 0.000 1.326 65 F CB -0.545 38.155 39.000 -0.500 0.000 1.027 65 F HN 0.126 nan 8.300 nan 0.000 0.497 66 A N -0.041 122.774 122.820 -0.008 0.000 2.125 66 A HA -0.175 4.146 4.320 0.001 0.000 0.219 66 A C 2.215 179.794 177.584 -0.008 0.000 1.156 66 A CA 1.831 53.886 52.037 0.030 0.000 0.671 66 A CB -1.339 17.670 19.000 0.016 0.000 0.794 66 A HN 0.443 nan 8.150 nan 0.000 0.459 67 T N -4.123 110.378 114.554 -0.089 0.000 2.951 67 T HA 0.265 4.616 4.350 0.001 0.000 0.268 67 T C 1.684 176.370 174.700 -0.024 0.000 1.073 67 T CA 1.349 63.414 62.100 -0.058 0.000 1.134 67 T CB -0.424 68.388 68.868 -0.094 0.000 0.884 67 T HN 1.660 nan 8.240 nan 0.000 0.479 68 G N 1.193 109.964 108.800 -0.048 0.000 2.179 68 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 68 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 68 G C 0.656 175.547 174.900 -0.015 0.000 0.977 68 G CA 0.420 45.526 45.100 0.010 0.000 0.641 68 G HN 0.604 nan 8.290 nan 0.000 0.533 69 E N -0.654 119.511 120.200 -0.059 0.000 2.442 69 E HA 0.234 4.584 4.350 0.001 0.000 0.195 69 E C 0.512 177.029 176.600 -0.138 0.000 1.030 69 E CA 0.487 56.891 56.400 0.007 0.000 0.869 69 E CB 0.627 30.435 29.700 0.179 0.000 0.857 69 E HN 0.346 nan 8.360 nan 0.000 0.505 70 V N 2.404 122.135 119.914 -0.305 0.000 2.239 70 V HA 0.160 4.280 4.120 0.001 0.000 0.267 70 V C -0.361 175.758 176.094 0.042 0.000 1.056 70 V CA -0.397 61.714 62.300 -0.314 0.000 0.830 70 V CB 0.396 31.835 31.823 -0.640 0.000 1.090 70 V HN 0.101 nan 8.190 nan 0.000 0.459 71 S N 1.908 117.673 115.700 0.108 0.000 2.595 71 S HA 1.029 5.500 4.470 0.001 0.000 0.281 71 S C -0.175 174.397 174.600 -0.047 0.000 1.117 71 S CA -0.237 57.860 58.200 -0.172 0.000 0.873 71 S CB 2.752 65.893 63.200 -0.098 0.000 1.108 71 S HN 1.094 nan 8.310 nan 0.000 0.477 72 G N 0.308 108.884 108.800 -0.373 0.000 2.323 72 G HA2 0.388 4.349 3.960 0.001 0.000 0.291 72 G HA3 0.388 4.349 3.960 0.001 0.000 0.291 72 G C -0.427 174.509 174.900 0.059 0.000 1.278 72 G CA -0.446 44.704 45.100 0.084 0.000 0.860 72 G HN 0.731 nan 8.290 nan 0.000 0.504 73 R N -1.002 119.650 120.500 0.254 0.000 2.167 73 R HA 0.296 4.637 4.340 0.001 0.000 0.201 73 R C 0.947 177.429 176.300 0.304 0.000 1.024 73 R CA 1.517 57.738 56.100 0.202 0.000 1.053 73 R CB 0.251 30.620 30.300 0.116 0.000 0.987 73 R HN 0.760 nan 8.270 nan 0.000 0.493 74 T N -1.309 113.438 114.554 0.321 0.000 2.887 74 T HA 0.594 4.945 4.350 0.001 0.000 0.288 74 T C -0.677 174.050 174.700 0.047 0.000 1.021 74 T CA -0.795 61.414 62.100 0.181 0.000 1.000 74 T CB 2.136 71.059 68.868 0.092 0.000 1.034 74 T HN 0.114 nan 8.240 nan 0.000 0.467 75 L N 1.870 123.043 121.223 -0.084 0.000 2.506 75 L HA 0.780 5.121 4.340 0.001 0.000 0.257 75 L C -2.030 174.751 176.870 -0.149 0.000 0.964 75 L CA -1.202 53.472 54.840 -0.277 0.000 0.836 75 L CB 1.819 43.511 42.059 -0.612 0.000 1.384 75 L HN 0.830 nan 8.230 nan 0.000 0.410 76 I N 2.496 122.981 120.570 -0.143 0.000 2.498 76 I HA 0.365 4.536 4.170 0.001 0.000 0.290 76 I C -1.352 174.701 176.117 -0.106 0.000 1.032 76 I CA -0.478 60.764 61.300 -0.097 0.000 1.073 76 I CB 1.997 39.958 38.000 -0.066 0.000 1.251 76 I HN 0.516 nan 8.210 nan 0.000 0.426 77 D N 6.856 127.195 120.400 -0.101 0.000 2.329 77 D HA 0.366 5.007 4.640 0.001 0.000 0.232 77 D C -0.730 175.510 176.300 -0.099 0.000 1.088 77 D CA -0.315 53.617 54.000 -0.114 0.000 0.835 77 D CB 0.991 41.709 40.800 -0.137 0.000 1.078 77 D HN 0.147 nan 8.370 nan 0.000 0.495 78 I N 3.735 124.246 120.570 -0.097 0.000 2.301 78 I HA 0.342 4.513 4.170 0.001 0.000 0.292 78 I C 1.254 177.315 176.117 -0.094 0.000 1.046 78 I CA -0.395 60.851 61.300 -0.090 0.000 1.282 78 I CB 0.248 38.195 38.000 -0.089 0.000 1.409 78 I HN 0.778 nan 8.210 nan 0.000 0.484 79 G N 4.610 113.355 108.800 -0.093 0.000 2.385 79 G HA2 -0.238 3.723 3.960 0.001 0.000 0.294 79 G HA3 -0.238 3.723 3.960 0.001 0.000 0.294 79 G C 0.809 175.658 174.900 -0.085 0.000 1.070 79 G CA 0.350 45.390 45.100 -0.100 0.000 1.172 79 G HN 0.601 nan 8.290 nan 0.000 0.516 80 S N -0.248 115.398 115.700 -0.089 0.000 2.423 80 S HA 0.290 4.761 4.470 0.001 0.000 0.231 80 S C 2.411 176.974 174.600 -0.061 0.000 1.014 80 S CA 1.378 59.517 58.200 -0.101 0.000 0.965 80 S CB -0.347 62.782 63.200 -0.118 0.000 0.785 80 S HN 2.424 nan 8.310 nan 0.000 0.495 81 G N 2.211 110.978 108.800 -0.056 0.000 2.574 81 G HA2 -0.260 3.701 3.960 0.001 0.000 0.282 81 G HA3 -0.260 3.701 3.960 0.001 0.000 0.282 81 G C -2.513 172.411 174.900 0.040 0.000 1.257 81 G CA 0.129 45.220 45.100 -0.015 0.000 0.956 81 G HN 0.349 nan 8.290 nan 0.000 0.560 82 P HA 0.275 nan 4.420 nan 0.000 0.241 82 P C 0.101 177.452 177.300 0.085 0.000 1.783 82 P CA 0.966 64.145 63.100 0.133 0.000 1.052 82 P CB 0.078 31.906 31.700 0.213 0.000 1.594 83 T N -3.218 111.285 114.554 -0.085 0.000 2.916 83 T HA 0.501 4.852 4.350 0.001 0.000 0.292 83 T C 0.628 174.854 174.700 -0.791 0.000 1.055 83 T CA -0.555 61.293 62.100 -0.420 0.000 1.009 83 T CB 2.007 70.693 68.868 -0.303 0.000 1.118 83 T HN -0.153 nan 8.240 nan 0.000 0.497 84 V N -0.631 118.413 119.914 -1.450 0.000 3.426 84 V HA 0.213 4.333 4.120 0.001 0.000 0.271 84 V C 1.863 177.362 176.094 -0.992 0.000 1.530 84 V CA 0.507 62.108 62.300 -1.164 0.000 1.021 84 V CB -1.619 29.377 31.823 -1.378 0.000 0.824 84 V HN 0.953 nan 8.190 nan 0.000 0.432 85 Y N 3.155 122.778 120.300 -1.129 0.000 2.181 85 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 85 Y C 2.393 178.125 175.900 -0.280 0.000 1.179 85 Y CA 2.120 59.887 58.100 -0.556 0.000 1.179 85 Y CB -0.951 37.256 38.460 -0.421 0.000 0.973 85 Y HN 0.453 nan 8.280 nan 0.000 0.519 86 Q N 1.203 120.210 119.800 -1.322 0.000 2.500 86 Q HA -0.075 4.265 4.340 0.001 0.000 0.213 86 Q C 1.310 177.086 176.000 -0.372 0.000 0.974 86 Q CA 1.459 56.751 55.803 -0.851 0.000 0.918 86 Q CB -0.410 27.792 28.738 -0.894 0.000 0.980 86 Q HN 0.746 nan 8.270 nan 0.000 0.505 87 L N -0.210 120.801 121.223 -0.354 0.000 2.731 87 L HA 0.171 4.512 4.340 0.001 0.000 0.240 87 L C 1.999 178.758 176.870 -0.184 0.000 1.120 87 L CA -0.175 54.527 54.840 -0.231 0.000 0.913 87 L CB 0.047 41.975 42.059 -0.219 0.000 1.213 87 L HN 0.048 nan 8.230 nan 0.000 0.515 88 L N -0.222 120.914 121.223 -0.145 0.000 1.971 88 L HA -0.235 4.105 4.340 0.001 0.000 0.215 88 L C 2.546 179.358 176.870 -0.097 0.000 1.072 88 L CA 1.766 56.570 54.840 -0.060 0.000 0.758 88 L CB -0.631 41.447 42.059 0.033 0.000 0.889 88 L HN 0.234 nan 8.230 nan 0.000 0.433 89 S N -0.279 115.336 115.700 -0.141 0.000 2.447 89 S HA -0.057 4.414 4.470 0.001 0.000 0.233 89 S C 2.056 176.306 174.600 -0.585 0.000 1.006 89 S CA 0.894 58.957 58.200 -0.228 0.000 0.957 89 S CB -0.214 62.907 63.200 -0.132 0.000 0.773 89 S HN 0.482 nan 8.310 nan 0.000 0.507 90 A N 1.326 123.690 122.820 -0.761 0.000 1.897 90 A HA -0.104 4.217 4.320 0.001 0.000 0.215 90 A C 2.453 179.880 177.584 -0.260 0.000 1.181 90 A CA 1.292 52.693 52.037 -1.059 0.000 0.620 90 A CB -1.356 17.334 19.000 -0.517 0.000 0.821 90 A HN 0.796 nan 8.150 nan 0.000 0.443 91 C N 0.297 119.515 119.300 -0.137 0.000 2.409 91 C HA -0.012 4.449 4.460 0.001 0.000 0.288 91 C C 2.647 177.635 174.990 -0.002 0.000 1.395 91 C CA 0.947 59.959 59.018 -0.010 0.000 1.792 91 C CB -1.895 25.839 27.740 -0.010 0.000 1.847 91 C HN 0.663 nan 8.230 nan 0.000 0.534 92 S N -0.880 114.786 115.700 -0.057 0.000 2.562 92 S HA 0.034 4.505 4.470 0.001 0.000 0.221 92 S C 1.006 175.424 174.600 -0.304 0.000 0.975 92 S CA 0.742 58.844 58.200 -0.163 0.000 0.918 92 S CB -0.833 62.234 63.200 -0.221 0.000 0.772 92 S HN 0.832 nan 8.310 nan 0.000 0.531 93 H N -0.544 118.455 119.070 -0.118 0.000 2.827 93 H HA 0.484 5.041 4.556 0.001 0.000 0.269 93 H C -0.957 174.008 175.328 -0.605 0.000 1.031 93 H CA -0.165 55.711 56.048 -0.288 0.000 1.202 93 H CB 0.381 29.996 29.762 -0.245 0.000 1.511 93 H HN 0.377 nan 8.280 nan 0.000 0.517 94 F N 0.443 120.442 119.950 0.081 0.000 2.585 94 F HA 0.185 4.713 4.527 0.001 0.000 0.319 94 F C 0.800 176.614 175.800 0.023 0.000 1.165 94 F CA -0.959 57.079 58.000 0.063 0.000 0.949 94 F CB 1.783 40.829 39.000 0.077 0.000 1.218 94 F HN 0.110 nan 8.300 nan 0.000 0.453 95 E N 0.009 120.299 120.200 0.151 0.000 2.299 95 E HA -0.061 4.290 4.350 0.001 0.000 0.193 95 E C -0.163 176.491 176.600 0.089 0.000 0.998 95 E CA 0.555 57.005 56.400 0.084 0.000 0.851 95 E CB 0.540 30.265 29.700 0.042 0.000 0.795 95 E HN 0.391 nan 8.360 nan 0.000 0.492 96 D N 1.178 121.650 120.400 0.121 0.000 2.453 96 D HA 0.268 4.909 4.640 0.001 0.000 0.238 96 D C -0.956 175.389 176.300 0.076 0.000 1.088 96 D CA -0.490 53.560 54.000 0.083 0.000 0.854 96 D CB 0.798 41.640 40.800 0.070 0.000 1.076 96 D HN 0.098 nan 8.370 nan 0.000 0.533 97 I N 2.526 123.125 120.570 0.048 0.000 2.404 97 I HA 0.225 4.396 4.170 0.001 0.000 0.293 97 I C 0.037 176.153 176.117 -0.003 0.000 0.992 97 I CA -0.547 60.761 61.300 0.015 0.000 1.149 97 I CB 2.184 40.192 38.000 0.014 0.000 1.315 97 I HN 0.122 nan 8.210 nan 0.000 0.446 98 T N 7.060 121.599 114.554 -0.025 0.000 2.792 98 T HA 0.588 4.939 4.350 0.001 0.000 0.280 98 T C -0.193 174.481 174.700 -0.044 0.000 0.990 98 T CA -0.576 61.509 62.100 -0.026 0.000 0.960 98 T CB 1.395 70.249 68.868 -0.024 0.000 0.939 98 T HN 0.386 nan 8.240 nan 0.000 0.439 99 M N 2.686 122.262 119.600 -0.039 0.000 2.578 99 M HA 0.603 5.084 4.480 0.001 0.000 0.321 99 M C 0.215 176.487 176.300 -0.047 0.000 1.182 99 M CA -0.793 54.474 55.300 -0.056 0.000 0.965 99 M CB 2.247 34.814 32.600 -0.056 0.000 1.694 99 M HN 0.766 nan 8.290 nan 0.000 0.461 100 T N -1.756 112.763 114.554 -0.058 0.000 2.896 100 T HA 0.802 5.153 4.350 0.001 0.000 0.297 100 T C -1.530 173.137 174.700 -0.056 0.000 1.108 100 T CA -0.749 61.321 62.100 -0.051 0.000 1.004 100 T CB 2.573 71.411 68.868 -0.051 0.000 1.159 100 T HN 0.724 nan 8.240 nan 0.000 0.499 101 D N -0.817 119.554 120.400 -0.048 0.000 2.683 101 D HA 0.348 4.988 4.640 0.001 0.000 0.246 101 D C -0.316 175.968 176.300 -0.027 0.000 1.238 101 D CA -0.690 53.279 54.000 -0.051 0.000 0.759 101 D CB 1.346 42.105 40.800 -0.068 0.000 1.349 101 D HN 0.426 nan 8.370 nan 0.000 0.426 102 F N 1.521 121.357 119.950 -0.190 0.000 2.325 102 F HA 0.346 4.873 4.527 0.001 0.000 0.299 102 F C -0.113 175.607 175.800 -0.134 0.000 1.090 102 F CA 0.760 58.654 58.000 -0.176 0.000 1.392 102 F CB 0.214 39.060 39.000 -0.256 0.000 1.053 102 F HN 0.240 nan 8.300 nan 0.000 0.521 103 L N 0.818 121.946 121.223 -0.158 0.000 2.295 103 L HA 0.212 4.553 4.340 0.001 0.000 0.285 103 L C 1.373 178.176 176.870 -0.111 0.000 1.035 103 L CA -0.498 54.241 54.840 -0.168 0.000 0.806 103 L CB 1.594 43.621 42.059 -0.053 0.000 1.214 103 L HN -0.071 nan 8.230 nan 0.000 0.426 104 E N 2.589 122.723 120.200 -0.110 0.000 2.038 104 E HA -0.204 4.147 4.350 0.001 0.000 0.195 104 E C 1.657 178.262 176.600 0.009 0.000 1.000 104 E CA 2.221 58.591 56.400 -0.051 0.000 0.803 104 E CB -0.091 29.581 29.700 -0.047 0.000 0.750 104 E HN 0.519 nan 8.360 nan 0.000 0.448 105 V N -0.046 119.894 119.914 0.043 0.000 2.278 105 V HA -0.386 3.735 4.120 0.001 0.000 0.251 105 V C 1.968 178.130 176.094 0.113 0.000 1.062 105 V CA 2.508 64.865 62.300 0.095 0.000 1.038 105 V CB -1.313 30.599 31.823 0.148 0.000 0.646 105 V HN 0.269 nan 8.190 nan 0.000 0.447 106 N N 0.273 119.040 118.700 0.113 0.000 2.084 106 N HA -0.148 4.592 4.740 0.001 0.000 0.190 106 N C 2.093 177.647 175.510 0.073 0.000 1.030 106 N CA 1.589 54.706 53.050 0.111 0.000 0.849 106 N CB -0.256 38.270 38.487 0.065 0.000 1.012 106 N HN 0.492 nan 8.380 nan 0.000 0.423 107 R N 1.037 121.559 120.500 0.035 0.000 2.105 107 R HA -0.146 4.195 4.340 0.001 0.000 0.239 107 R C 2.079 178.412 176.300 0.056 0.000 1.135 107 R CA 1.209 57.326 56.100 0.029 0.000 0.967 107 R CB -0.229 30.072 30.300 0.001 0.000 0.861 107 R HN 0.449 nan 8.270 nan 0.000 0.442 108 Q N -0.083 119.754 119.800 0.063 0.000 2.167 108 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 108 Q C 1.854 177.920 176.000 0.109 0.000 0.970 108 Q CA 1.263 57.112 55.803 0.076 0.000 0.855 108 Q CB 0.090 28.870 28.738 0.070 0.000 0.911 108 Q HN 0.265 nan 8.270 nan 0.000 0.438 109 E N 0.843 121.119 120.200 0.127 0.000 2.076 109 E HA -0.091 4.260 4.350 0.001 0.000 0.190 109 E C 1.774 178.497 176.600 0.205 0.000 0.979 109 E CA 0.572 57.072 56.400 0.168 0.000 0.807 109 E CB -0.088 29.715 29.700 0.172 0.000 0.761 109 E HN 0.245 nan 8.360 nan 0.000 0.454 110 L N -0.144 121.176 121.223 0.161 0.000 2.081 110 L HA -0.138 4.202 4.340 0.001 0.000 0.212 110 L C 2.436 179.441 176.870 0.225 0.000 1.080 110 L CA 1.375 56.317 54.840 0.170 0.000 0.754 110 L CB -0.695 41.414 42.059 0.084 0.000 0.893 110 L HN 0.350 nan 8.230 nan 0.000 0.433 111 G N -0.775 108.124 108.800 0.165 0.000 2.421 111 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 111 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 111 G C 1.739 176.737 174.900 0.162 0.000 1.143 111 G CA 0.096 45.281 45.100 0.142 0.000 0.784 111 G HN 0.244 nan 8.290 nan 0.000 0.541 112 R N -1.200 119.413 120.500 0.189 0.000 2.120 112 R HA -0.115 4.226 4.340 0.001 0.000 0.234 112 R C 2.187 178.638 176.300 0.251 0.000 1.123 112 R CA 1.387 57.602 56.100 0.192 0.000 0.975 112 R CB -0.275 30.144 30.300 0.198 0.000 0.866 112 R HN 0.580 nan 8.270 nan 0.000 0.446 113 W N 0.557 121.946 121.300 0.148 0.000 2.539 113 W HA 0.052 4.713 4.660 0.001 0.000 0.281 113 W C 1.447 178.041 176.519 0.124 0.000 1.220 113 W CA 0.504 57.956 57.345 0.179 0.000 1.332 113 W CB 0.005 29.628 29.460 0.273 0.000 1.095 113 W HN -0.084 nan 8.180 nan 0.000 0.571 114 L N 0.501 121.916 121.223 0.320 0.000 2.093 114 L HA -0.195 4.145 4.340 0.001 0.000 0.208 114 L C 2.066 178.904 176.870 -0.053 0.000 1.085 114 L CA 1.024 55.933 54.840 0.115 0.000 0.755 114 L CB -0.689 41.483 42.059 0.188 0.000 0.904 114 L HN -0.025 nan 8.230 nan 0.000 0.435 115 Q N 0.000 119.799 119.800 -0.002 0.000 2.320 115 Q HA 0.016 4.357 4.340 0.001 0.000 0.201 115 Q C 0.120 176.089 176.000 -0.052 0.000 0.910 115 Q CA 0.050 55.839 55.803 -0.023 0.000 0.946 115 Q CB 0.346 29.094 28.738 0.016 0.000 1.062 115 Q HN 0.452 nan 8.270 nan 0.000 0.503 116 E N 0.411 120.547 120.200 -0.106 0.000 2.805 116 E HA -0.239 4.111 4.350 0.001 0.000 0.266 116 E C -0.566 176.021 176.600 -0.021 0.000 1.092 116 E CA 0.611 56.944 56.400 -0.111 0.000 0.781 116 E CB -1.116 28.502 29.700 -0.137 0.000 1.379 116 E HN 0.531 nan 8.360 nan 0.000 0.433 117 E N 0.565 120.777 120.200 0.019 0.000 2.435 117 E HA 0.079 4.430 4.350 0.001 0.000 0.256 117 E C -2.178 174.456 176.600 0.056 0.000 1.245 117 E CA -1.215 55.209 56.400 0.040 0.000 0.989 117 E CB 0.175 29.909 29.700 0.056 0.000 0.983 117 E HN -0.027 nan 8.360 nan 0.000 0.480 118 P HA 0.065 nan 4.420 nan 0.000 0.271 118 P C 0.160 177.509 177.300 0.081 0.000 1.216 118 P CA 0.561 63.696 63.100 0.057 0.000 0.776 118 P CB 0.583 32.310 31.700 0.045 0.000 0.881 119 G N 1.093 109.943 108.800 0.084 0.000 2.143 119 G HA2 -0.149 3.812 3.960 0.001 0.000 0.248 119 G HA3 -0.149 3.812 3.960 0.001 0.000 0.248 119 G C 0.521 175.514 174.900 0.154 0.000 0.991 119 G CA 0.016 45.177 45.100 0.101 0.000 0.689 119 G HN 0.838 nan 8.290 nan 0.000 0.522 120 A N -0.636 122.294 122.820 0.183 0.000 2.409 120 A HA 0.587 4.908 4.320 0.001 0.000 0.246 120 A C 0.270 178.047 177.584 0.321 0.000 1.099 120 A CA 0.295 52.513 52.037 0.302 0.000 0.789 120 A CB 0.291 19.502 19.000 0.350 0.000 1.053 120 A HN 1.325 nan 8.150 nan 0.000 0.503 121 F N 0.511 120.611 119.950 0.250 0.000 2.389 121 F HA 0.358 4.885 4.527 0.001 0.000 0.337 121 F C 0.598 176.421 175.800 0.037 0.000 1.112 121 F CA -0.667 57.346 58.000 0.022 0.000 1.192 121 F CB 0.713 39.623 39.000 -0.149 0.000 1.185 121 F HN 0.576 nan 8.300 nan 0.000 0.552 122 N N 4.849 123.019 118.700 -0.884 0.000 2.482 122 N HA 0.047 4.788 4.740 0.001 0.000 0.242 122 N C -0.475 174.663 175.510 -0.621 0.000 1.100 122 N CA -0.175 52.558 53.050 -0.529 0.000 0.946 122 N CB -0.116 38.101 38.487 -0.450 0.000 1.227 122 N HN 0.651 nan 8.380 nan 0.000 0.508 123 W N 1.697 123.041 121.300 0.074 0.000 3.345 123 W HA 0.074 4.734 4.660 0.001 0.000 0.282 123 W C 2.106 178.728 176.519 0.171 0.000 1.302 123 W CA -0.142 57.278 57.345 0.124 0.000 1.724 123 W CB 0.047 29.477 29.460 -0.050 0.000 1.104 123 W HN 0.590 nan 8.180 nan 0.000 0.694 124 S N 0.132 115.921 115.700 0.149 0.000 2.382 124 S HA -0.256 4.215 4.470 0.001 0.000 0.228 124 S C 1.900 176.355 174.600 -0.242 0.000 1.027 124 S CA 1.162 59.248 58.200 -0.190 0.000 0.991 124 S CB -0.425 62.400 63.200 -0.626 0.000 0.823 124 S HN 0.066 nan 8.310 nan 0.000 0.469 125 M N 0.527 120.051 119.600 -0.126 0.000 2.144 125 M HA -0.066 4.415 4.480 0.001 0.000 0.260 125 M C 2.040 178.350 176.300 0.017 0.000 1.067 125 M CA 1.493 56.737 55.300 -0.094 0.000 1.095 125 M CB -1.765 30.741 32.600 -0.157 0.000 1.365 125 M HN 0.390 nan 8.290 nan 0.000 0.406 126 Y N 0.537 120.919 120.300 0.136 0.000 2.220 126 Y HA -0.092 4.459 4.550 0.001 0.000 0.291 126 Y C 2.794 178.824 175.900 0.216 0.000 1.129 126 Y CA 1.496 59.727 58.100 0.218 0.000 1.161 126 Y CB -0.848 37.840 38.460 0.380 0.000 0.997 126 Y HN 0.238 nan 8.280 nan 0.000 0.522 127 S N 0.137 116.062 115.700 0.374 0.000 2.359 127 S HA -0.314 4.157 4.470 0.001 0.000 0.223 127 S C 1.903 176.669 174.600 0.277 0.000 1.039 127 S CA 1.833 60.237 58.200 0.339 0.000 1.042 127 S CB -0.574 62.905 63.200 0.464 0.000 0.915 127 S HN 0.511 nan 8.310 nan 0.000 0.439 128 Q N 0.281 120.178 119.800 0.161 0.000 2.030 128 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 128 Q C 2.183 178.230 176.000 0.079 0.000 0.986 128 Q CA 1.584 57.450 55.803 0.104 0.000 0.843 128 Q CB -0.339 28.341 28.738 -0.098 0.000 0.904 128 Q HN 0.625 nan 8.270 nan 0.000 0.420 129 H N -0.427 118.656 119.070 0.022 0.000 2.421 129 H HA -0.069 4.488 4.556 0.001 0.000 0.298 129 H C 2.043 177.400 175.328 0.047 0.000 1.087 129 H CA 1.198 57.253 56.048 0.011 0.000 1.330 129 H CB 0.083 29.819 29.762 -0.043 0.000 1.388 129 H HN 0.350 nan 8.280 nan 0.000 0.526 130 A N 0.446 123.388 122.820 0.202 0.000 1.902 130 A HA -0.173 4.148 4.320 0.001 0.000 0.217 130 A C 2.816 180.461 177.584 0.101 0.000 1.181 130 A CA 1.458 53.582 52.037 0.145 0.000 0.623 130 A CB -1.067 18.025 19.000 0.152 0.000 0.818 130 A HN 0.486 nan 8.150 nan 0.000 0.443 131 C N -1.334 118.034 119.300 0.114 0.000 2.413 131 C HA -0.083 4.378 4.460 0.001 0.000 0.276 131 C C 2.509 177.526 174.990 0.044 0.000 1.236 131 C CA 1.038 60.108 59.018 0.087 0.000 1.735 131 C CB -1.482 26.336 27.740 0.129 0.000 2.031 131 C HN 0.586 nan 8.230 nan 0.000 0.474 132 L N 0.731 121.961 121.223 0.012 0.000 1.971 132 L HA -0.162 4.179 4.340 0.001 0.000 0.215 132 L C 2.275 179.142 176.870 -0.004 0.000 1.072 132 L CA 1.888 56.706 54.840 -0.035 0.000 0.758 132 L CB -0.890 41.078 42.059 -0.152 0.000 0.889 132 L HN 0.329 nan 8.230 nan 0.000 0.433 133 I N -1.056 119.528 120.570 0.022 0.000 2.179 133 I HA -0.308 3.863 4.170 0.001 0.000 0.242 133 I C 2.375 178.502 176.117 0.017 0.000 1.088 133 I CA 1.282 62.597 61.300 0.025 0.000 1.357 133 I CB -0.334 37.688 38.000 0.038 0.000 1.051 133 I HN 0.352 nan 8.210 nan 0.000 0.409 134 E N 0.638 120.853 120.200 0.026 0.000 2.077 134 E HA -0.129 4.222 4.350 0.001 0.000 0.193 134 E C 1.344 177.954 176.600 0.018 0.000 0.989 134 E CA 0.842 57.257 56.400 0.025 0.000 0.800 134 E CB -0.196 29.523 29.700 0.032 0.000 0.746 134 E HN 0.605 nan 8.360 nan 0.000 0.452 135 G N 1.450 110.259 108.800 0.015 0.000 2.298 135 G HA2 -0.310 3.650 3.960 0.001 0.000 0.287 135 G HA3 -0.310 3.650 3.960 0.001 0.000 0.287 135 G C 0.231 175.135 174.900 0.008 0.000 1.075 135 G CA 0.670 45.776 45.100 0.009 0.000 0.960 135 G HN 0.224 nan 8.290 nan 0.000 0.502 136 K N -0.263 120.142 120.400 0.008 0.000 2.455 136 K HA 0.442 4.763 4.320 0.001 0.000 0.206 136 K C 1.680 178.281 176.600 0.000 0.000 1.027 136 K CA -0.019 56.269 56.287 0.002 0.000 1.113 136 K CB 0.720 33.218 32.500 -0.003 0.000 0.850 136 K HN 1.261 nan 8.250 nan 0.000 0.503 137 G N 2.543 111.346 108.800 0.005 0.000 2.258 137 G HA2 -0.343 3.618 3.960 0.001 0.000 0.274 137 G HA3 -0.343 3.618 3.960 0.001 0.000 0.274 137 G C -0.169 174.734 174.900 0.005 0.000 1.021 137 G CA 0.634 45.737 45.100 0.005 0.000 0.798 137 G HN 0.518 nan 8.290 nan 0.000 0.507 138 E N -0.248 119.959 120.200 0.013 0.000 2.343 138 E HA 0.455 4.806 4.350 0.001 0.000 0.269 138 E C 1.216 177.832 176.600 0.027 0.000 1.047 138 E CA -0.434 55.971 56.400 0.009 0.000 0.874 138 E CB 0.548 30.256 29.700 0.012 0.000 1.033 138 E HN 0.622 nan 8.360 nan 0.000 0.409 139 C N 4.604 123.898 119.300 -0.010 0.000 2.466 139 C HA 0.353 4.814 4.460 0.001 0.000 0.379 139 C C 1.811 176.794 174.990 -0.012 0.000 1.251 139 C CA -0.838 58.159 59.018 -0.035 0.000 2.263 139 C CB -0.399 27.246 27.740 -0.158 0.000 2.511 139 C HN 1.064 nan 8.230 nan 0.000 0.573 140 W N 1.615 122.939 121.300 0.040 0.000 2.364 140 W HA -0.112 4.549 4.660 0.001 0.000 0.281 140 W C 1.294 177.860 176.519 0.079 0.000 1.219 140 W CA 1.342 58.731 57.345 0.073 0.000 1.220 140 W CB -1.090 28.427 29.460 0.094 0.000 1.127 140 W HN 0.787 nan 8.180 nan 0.000 0.556 141 Q N 1.092 120.459 119.800 -0.721 0.000 2.167 141 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 141 Q C 1.699 177.574 176.000 -0.209 0.000 0.970 141 Q CA 2.150 57.596 55.803 -0.595 0.000 0.855 141 Q CB -0.499 27.762 28.738 -0.795 0.000 0.911 141 Q HN 0.124 nan 8.270 nan 0.000 0.438 142 D N -0.040 120.264 120.400 -0.160 0.000 2.178 142 D HA -0.123 4.517 4.640 0.001 0.000 0.202 142 D C 1.638 177.933 176.300 -0.008 0.000 0.974 142 D CA 0.930 54.882 54.000 -0.080 0.000 0.841 142 D CB 0.021 40.778 40.800 -0.071 0.000 0.953 142 D HN 0.033 nan 8.370 nan 0.000 0.478 143 K N 1.253 121.683 120.400 0.050 0.000 2.025 143 K HA -0.073 4.247 4.320 0.001 0.000 0.207 143 K C 1.715 178.409 176.600 0.156 0.000 1.049 143 K CA 1.232 57.584 56.287 0.108 0.000 0.933 143 K CB -0.058 32.545 32.500 0.172 0.000 0.714 143 K HN 0.076 nan 8.250 nan 0.000 0.438 144 E N -0.106 120.226 120.200 0.220 0.000 2.150 144 E HA -0.157 4.194 4.350 0.001 0.000 0.193 144 E C 2.149 178.807 176.600 0.096 0.000 0.985 144 E CA 0.648 57.216 56.400 0.279 0.000 0.814 144 E CB -0.095 29.820 29.700 0.359 0.000 0.752 144 E HN 0.262 nan 8.360 nan 0.000 0.466 145 R N 1.243 121.755 120.500 0.020 0.000 2.081 145 R HA -0.202 4.139 4.340 0.001 0.000 0.235 145 R C 2.349 178.648 176.300 -0.002 0.000 1.131 145 R CA 1.700 57.782 56.100 -0.030 0.000 0.960 145 R CB -0.035 30.232 30.300 -0.056 0.000 0.856 145 R HN 0.166 nan 8.270 nan 0.000 0.436 146 Q N 0.172 119.984 119.800 0.021 0.000 2.083 146 Q HA -0.157 4.184 4.340 0.001 0.000 0.198 146 Q C 2.132 178.158 176.000 0.044 0.000 0.969 146 Q CA 1.188 57.002 55.803 0.018 0.000 0.838 146 Q CB -0.065 28.677 28.738 0.007 0.000 0.900 146 Q HN 0.279 nan 8.270 nan 0.000 0.436 147 L N 1.303 122.579 121.223 0.088 0.000 1.956 147 L HA -0.229 4.112 4.340 0.001 0.000 0.216 147 L C 2.260 179.207 176.870 0.127 0.000 1.073 147 L CA 1.972 56.887 54.840 0.125 0.000 0.762 147 L CB -0.569 41.626 42.059 0.227 0.000 0.889 147 L HN 0.159 nan 8.230 nan 0.000 0.433 148 R N -0.650 119.928 120.500 0.130 0.000 2.170 148 R HA -0.184 4.156 4.340 0.001 0.000 0.242 148 R C 2.034 178.351 176.300 0.030 0.000 1.145 148 R CA 1.207 57.343 56.100 0.059 0.000 0.984 148 R CB -0.645 29.599 30.300 -0.093 0.000 0.869 148 R HN 0.592 nan 8.270 nan 0.000 0.455 149 A N 0.811 123.644 122.820 0.022 0.000 1.935 149 A HA -0.038 4.283 4.320 0.001 0.000 0.214 149 A C 1.964 179.560 177.584 0.021 0.000 1.178 149 A CA 0.592 52.635 52.037 0.010 0.000 0.640 149 A CB -0.008 18.992 19.000 -0.001 0.000 0.825 149 A HN 0.166 nan 8.150 nan 0.000 0.447 150 R N -0.635 119.885 120.500 0.034 0.000 2.210 150 R HA 0.124 4.465 4.340 0.001 0.000 0.203 150 R C -0.159 176.166 176.300 0.041 0.000 1.010 150 R CA 0.160 56.284 56.100 0.039 0.000 1.008 150 R CB -0.089 30.239 30.300 0.046 0.000 0.923 150 R HN 0.261 nan 8.270 nan 0.000 0.469 151 V N 3.599 123.540 119.914 0.045 0.000 2.409 151 V HA -0.039 4.082 4.120 0.001 0.000 0.270 151 V C 1.003 177.117 176.094 0.033 0.000 1.019 151 V CA 0.615 62.938 62.300 0.039 0.000 1.066 151 V CB 0.781 32.639 31.823 0.058 0.000 1.021 151 V HN 0.167 nan 8.190 nan 0.000 0.476 152 K N 4.968 125.383 120.400 0.025 0.000 2.166 152 K HA 0.118 4.439 4.320 0.001 0.000 0.201 152 K C 0.784 177.394 176.600 0.017 0.000 1.052 152 K CA 0.805 57.104 56.287 0.020 0.000 0.969 152 K CB 0.172 32.683 32.500 0.019 0.000 0.761 152 K HN 0.779 nan 8.250 nan 0.000 0.459 153 R N -0.789 119.720 120.500 0.014 0.000 2.643 153 R HA 0.476 4.817 4.340 0.001 0.000 0.269 153 R C -1.320 174.983 176.300 0.005 0.000 1.037 153 R CA -0.710 55.396 56.100 0.009 0.000 0.894 153 R CB 1.344 31.647 30.300 0.004 0.000 1.238 153 R HN -0.262 nan 8.270 nan 0.000 0.459 154 V N 3.868 123.785 119.914 0.006 0.000 2.326 154 V HA 0.383 4.504 4.120 0.001 0.000 0.281 154 V C -0.257 175.831 176.094 -0.010 0.000 1.015 154 V CA -0.622 61.677 62.300 -0.001 0.000 0.823 154 V CB 1.137 32.967 31.823 0.012 0.000 1.009 154 V HN 0.529 nan 8.190 nan 0.000 0.436 155 L N 7.470 128.682 121.223 -0.019 0.000 2.325 155 L HA 0.602 4.943 4.340 0.001 0.000 0.278 155 L C -2.211 174.639 176.870 -0.033 0.000 1.023 155 L CA -2.008 52.818 54.840 -0.024 0.000 0.811 155 L CB 2.409 44.455 42.059 -0.022 0.000 1.249 155 L HN 0.352 nan 8.230 nan 0.000 0.431 156 P HA 0.247 nan 4.420 nan 0.000 0.272 156 P C -0.888 176.394 177.300 -0.030 0.000 1.223 156 P CA 0.000 63.067 63.100 -0.055 0.000 0.784 156 P CB 1.968 33.621 31.700 -0.079 0.000 0.923 157 I N 0.335 120.903 120.570 -0.002 0.000 2.828 157 I HA 0.347 4.518 4.170 0.001 0.000 0.295 157 I C -2.080 174.104 176.117 0.111 0.000 1.459 157 I CA -0.622 60.691 61.300 0.021 0.000 1.015 157 I CB 2.674 40.666 38.000 -0.014 0.000 1.345 157 I HN 0.185 nan 8.210 nan 0.000 0.449 158 D N 5.423 125.865 120.400 0.071 0.000 2.575 158 D HA 0.251 4.892 4.640 0.001 0.000 0.250 158 D C 0.615 176.865 176.300 -0.083 0.000 1.279 158 D CA -0.386 53.641 54.000 0.045 0.000 0.925 158 D CB 2.127 43.019 40.800 0.154 0.000 1.261 158 D HN 0.372 nan 8.370 nan 0.000 0.567 159 V N 2.404 122.185 119.914 -0.222 0.000 2.913 159 V HA -0.096 4.025 4.120 0.001 0.000 0.260 159 V C 1.652 177.742 176.094 -0.007 0.000 1.098 159 V CA 1.032 63.237 62.300 -0.159 0.000 1.121 159 V CB -0.815 30.862 31.823 -0.243 0.000 0.714 159 V HN 0.528 nan 8.190 nan 0.000 0.487 160 H N -0.039 119.045 119.070 0.023 0.000 2.524 160 H HA 0.176 4.733 4.556 0.001 0.000 0.282 160 H C 0.810 176.059 175.328 -0.132 0.000 1.016 160 H CA 0.599 56.679 56.048 0.053 0.000 1.270 160 H CB 0.018 29.771 29.762 -0.014 0.000 1.394 160 H HN 0.503 nan 8.280 nan 0.000 0.568 161 Q N 0.866 120.602 119.800 -0.106 0.000 2.267 161 Q HA 0.131 4.472 4.340 0.001 0.000 0.255 161 Q C -1.666 174.016 176.000 -0.530 0.000 0.923 161 Q CA -2.198 53.461 55.803 -0.240 0.000 0.925 161 Q CB 1.097 29.778 28.738 -0.095 0.000 1.195 161 Q HN 0.118 nan 8.270 nan 0.000 0.417 162 P HA -0.112 nan 4.420 nan 0.000 0.225 162 P C -0.259 176.938 177.300 -0.171 0.000 1.148 162 P CA 1.246 64.074 63.100 -0.454 0.000 0.779 162 P CB 0.464 32.037 31.700 -0.211 0.000 0.780 163 Q N -1.048 118.670 119.800 -0.136 0.000 2.700 163 Q HA 0.189 4.529 4.340 0.001 0.000 0.249 163 Q C -1.984 173.980 176.000 -0.060 0.000 1.033 163 Q CA -1.750 54.012 55.803 -0.068 0.000 0.804 163 Q CB 1.182 29.893 28.738 -0.045 0.000 1.164 163 Q HN 0.116 nan 8.270 nan 0.000 0.500 164 P HA -0.161 nan 4.420 nan 0.000 0.219 164 P C 0.807 178.093 177.300 -0.024 0.000 1.146 164 P CA 1.061 64.136 63.100 -0.041 0.000 0.808 164 P CB 0.381 32.065 31.700 -0.028 0.000 0.779 165 L N -2.871 118.338 121.223 -0.023 0.000 2.446 165 L HA 0.219 4.560 4.340 0.001 0.000 0.219 165 L C 1.316 178.176 176.870 -0.017 0.000 1.116 165 L CA 0.561 55.390 54.840 -0.019 0.000 0.844 165 L CB -0.664 41.385 42.059 -0.018 0.000 0.970 165 L HN 0.149 nan 8.230 nan 0.000 0.457 166 G N -0.954 107.835 108.800 -0.019 0.000 2.472 166 G HA2 -0.139 3.822 3.960 0.001 0.000 0.205 166 G HA3 -0.139 3.822 3.960 0.001 0.000 0.205 166 G C 0.249 175.139 174.900 -0.016 0.000 1.270 166 G CA -0.134 44.956 45.100 -0.017 0.000 0.974 166 G HN 0.125 nan 8.290 nan 0.000 0.542 167 A N -0.735 122.076 122.820 -0.014 0.000 1.878 167 A HA 0.601 4.921 4.320 0.001 0.000 0.215 167 A C 2.128 179.707 177.584 -0.009 0.000 1.310 167 A CA 2.059 54.089 52.037 -0.012 0.000 0.612 167 A CB -0.648 18.346 19.000 -0.010 0.000 0.989 167 A HN 2.345 nan 8.150 nan 0.000 0.472 168 G N 1.286 110.081 108.800 -0.008 0.000 4.126 168 G HA2 0.416 4.377 3.960 0.001 0.000 0.282 168 G HA3 0.416 4.377 3.960 0.001 0.000 0.282 168 G C 0.223 175.119 174.900 -0.007 0.000 1.221 168 G CA 0.503 45.600 45.100 -0.006 0.000 1.527 168 G HN 0.660 nan 8.290 nan 0.000 0.612 169 S N 0.797 116.492 115.700 -0.008 0.000 2.549 169 S HA 0.299 4.770 4.470 0.001 0.000 0.279 169 S C -1.143 173.454 174.600 -0.005 0.000 1.321 169 S CA -0.924 57.271 58.200 -0.008 0.000 1.054 169 S CB 1.910 65.104 63.200 -0.010 0.000 0.899 169 S HN 0.088 nan 8.310 nan 0.000 0.497 170 P HA 0.125 nan 4.420 nan 0.000 0.225 170 P C 0.280 177.581 177.300 0.000 0.000 1.148 170 P CA 0.755 63.855 63.100 -0.001 0.000 0.779 170 P CB -0.213 31.486 31.700 -0.002 0.000 0.780 171 A N 1.323 124.142 122.820 -0.002 0.000 2.524 171 A HA 0.283 4.603 4.320 0.001 0.000 0.250 171 A C -2.110 175.475 177.584 0.003 0.000 1.078 171 A CA -0.964 51.073 52.037 -0.001 0.000 0.761 171 A CB -0.872 18.123 19.000 -0.008 0.000 1.012 171 A HN 0.056 nan 8.150 nan 0.000 0.500 172 P HA 0.261 nan 4.420 nan 0.000 0.265 172 P C -0.828 176.480 177.300 0.013 0.000 1.222 172 P CA 0.540 63.648 63.100 0.015 0.000 0.767 172 P CB 0.288 32.003 31.700 0.025 0.000 0.801 173 L N 5.586 126.816 121.223 0.011 0.000 2.354 173 L HA 0.593 4.934 4.340 0.001 0.000 0.269 173 L C -1.635 175.242 176.870 0.012 0.000 1.005 173 L CA -1.999 52.846 54.840 0.009 0.000 0.819 173 L CB 1.802 43.863 42.059 0.003 0.000 1.311 173 L HN 0.285 nan 8.230 nan 0.000 0.423 174 P HA 0.388 nan 4.420 nan 0.000 0.281 174 P C -0.914 176.400 177.300 0.022 0.000 1.249 174 P CA -0.480 62.627 63.100 0.012 0.000 0.810 174 P CB 1.484 33.189 31.700 0.009 0.000 1.008 175 A N 1.447 124.277 122.820 0.017 0.000 2.386 175 A HA 0.120 4.441 4.320 0.001 0.000 0.248 175 A C 1.059 178.669 177.584 0.044 0.000 1.082 175 A CA -0.293 51.755 52.037 0.019 0.000 0.789 175 A CB -0.072 18.918 19.000 -0.015 0.000 1.025 175 A HN 0.590 nan 8.150 nan 0.000 0.490 176 D N 0.132 120.581 120.400 0.083 0.000 2.269 176 D HA 0.253 4.894 4.640 0.001 0.000 0.208 176 D C 0.633 177.019 176.300 0.144 0.000 0.963 176 D CA 1.874 55.973 54.000 0.165 0.000 0.864 176 D CB 0.202 41.201 40.800 0.332 0.000 0.936 176 D HN 0.749 nan 8.370 nan 0.000 0.505 177 A N -0.386 122.425 122.820 -0.015 0.000 2.601 177 A HA 0.635 4.956 4.320 0.001 0.000 0.291 177 A C -1.723 175.784 177.584 -0.128 0.000 1.075 177 A CA -0.633 51.373 52.037 -0.052 0.000 0.671 177 A CB 0.926 19.859 19.000 -0.113 0.000 1.277 177 A HN 0.032 nan 8.150 nan 0.000 0.417 178 L N 0.485 121.667 121.223 -0.068 0.000 2.370 178 L HA 0.774 5.115 4.340 0.001 0.000 0.266 178 L C -1.072 175.745 176.870 -0.089 0.000 1.002 178 L CA -1.112 53.681 54.840 -0.079 0.000 0.818 178 L CB 2.234 44.273 42.059 -0.033 0.000 1.325 178 L HN 0.483 nan 8.230 nan 0.000 0.418 179 V N 1.097 120.950 119.914 -0.101 0.000 2.588 179 V HA 0.609 4.729 4.120 0.001 0.000 0.304 179 V C -0.550 175.479 176.094 -0.108 0.000 1.042 179 V CA -0.407 61.835 62.300 -0.097 0.000 0.877 179 V CB 1.934 33.707 31.823 -0.083 0.000 0.996 179 V HN 0.766 nan 8.190 nan 0.000 0.425 180 S N 2.949 118.581 115.700 -0.114 0.000 2.548 180 S HA 0.884 5.355 4.470 0.001 0.000 0.276 180 S C -0.884 173.638 174.600 -0.130 0.000 1.129 180 S CA 0.046 58.179 58.200 -0.111 0.000 0.931 180 S CB 1.683 64.821 63.200 -0.102 0.000 1.068 180 S HN 1.325 nan 8.310 nan 0.000 0.480 181 A N 2.757 125.514 122.820 -0.105 0.000 2.359 181 A HA 0.768 5.088 4.320 0.001 0.000 0.303 181 A C -0.314 177.284 177.584 0.024 0.000 1.066 181 A CA -0.606 51.338 52.037 -0.155 0.000 0.730 181 A CB -0.083 18.901 19.000 -0.026 0.000 1.211 181 A HN 1.403 nan 8.150 nan 0.000 0.439 182 F N 0.294 120.281 119.950 0.062 0.000 3.100 182 F HA -0.311 4.216 4.527 0.001 0.000 0.283 182 F C 1.440 177.292 175.800 0.086 0.000 0.900 182 F CA 0.856 58.912 58.000 0.094 0.000 1.010 182 F CB -1.738 37.337 39.000 0.126 0.000 1.029 182 F HN 0.711 nan 8.300 nan 0.000 0.637 183 C N -0.155 119.229 119.300 0.141 0.000 3.814 183 C HA 0.193 4.653 4.460 0.001 0.000 0.247 183 C C 2.622 177.655 174.990 0.072 0.000 1.881 183 C CA 0.763 59.818 59.018 0.061 0.000 1.457 183 C CB -1.056 26.660 27.740 -0.040 0.000 1.670 183 C HN 0.466 nan 8.230 nan 0.000 0.727 184 L N 2.405 123.630 121.223 0.005 0.000 1.987 184 L HA -0.229 4.111 4.340 0.001 0.000 0.230 184 L C 2.745 179.752 176.870 0.229 0.000 1.089 184 L CA 2.704 57.507 54.840 -0.061 0.000 0.802 184 L CB -1.494 40.301 42.059 -0.440 0.000 0.905 184 L HN 0.635 nan 8.230 nan 0.000 0.441 185 E N 1.086 121.608 120.200 0.537 0.000 2.331 185 E HA -0.220 4.130 4.350 0.001 0.000 0.199 185 E C 1.800 178.629 176.600 0.381 0.000 1.008 185 E CA 1.559 58.291 56.400 0.553 0.000 0.843 185 E CB -0.115 29.850 29.700 0.442 0.000 0.761 185 E HN 0.542 nan 8.360 nan 0.000 0.507 186 A N 1.273 124.307 122.820 0.356 0.000 2.147 186 A HA 0.128 4.449 4.320 0.001 0.000 0.211 186 A C 2.068 179.906 177.584 0.422 0.000 1.160 186 A CA 0.670 52.968 52.037 0.434 0.000 0.781 186 A CB 0.141 19.433 19.000 0.486 0.000 0.842 186 A HN 0.280 nan 8.150 nan 0.000 0.475 187 V N -3.768 116.304 119.914 0.264 0.000 3.319 187 V HA 0.418 4.539 4.120 0.001 0.000 0.317 187 V C 0.093 176.356 176.094 0.281 0.000 1.411 187 V CA 0.027 62.451 62.300 0.206 0.000 1.112 187 V CB -0.102 31.644 31.823 -0.129 0.000 1.031 187 V HN 0.122 nan 8.190 nan 0.000 0.448 188 S N 2.955 118.823 115.700 0.281 0.000 2.552 188 S HA 0.552 5.023 4.470 0.001 0.000 0.314 188 S C -1.722 173.002 174.600 0.207 0.000 1.099 188 S CA -0.699 57.664 58.200 0.272 0.000 1.070 188 S CB 2.266 65.660 63.200 0.323 0.000 0.998 188 S HN 0.347 nan 8.310 nan 0.000 0.474 189 P HA -0.039 nan 4.420 nan 0.000 0.220 189 P C -0.195 177.159 177.300 0.090 0.000 1.148 189 P CA 1.187 64.346 63.100 0.098 0.000 0.803 189 P CB -0.135 31.597 31.700 0.054 0.000 0.782 190 D N -3.626 116.834 120.400 0.099 0.000 2.713 190 D HA 0.094 4.735 4.640 0.001 0.000 0.306 190 D C 0.874 177.230 176.300 0.092 0.000 1.299 190 D CA -0.869 53.175 54.000 0.073 0.000 0.823 190 D CB 0.031 40.860 40.800 0.048 0.000 1.353 190 D HN -0.286 nan 8.370 nan 0.000 0.447 191 L N -0.230 121.019 121.223 0.045 0.000 2.043 191 L HA -0.183 4.157 4.340 0.001 0.000 0.212 191 L C 2.221 179.160 176.870 0.114 0.000 1.075 191 L CA 2.267 57.127 54.840 0.035 0.000 0.752 191 L CB -0.540 41.506 42.059 -0.022 0.000 0.891 191 L HN 0.716 nan 8.230 nan 0.000 0.432 192 A N -0.668 122.201 122.820 0.082 0.000 1.929 192 A HA -0.155 4.165 4.320 0.001 0.000 0.216 192 A C 2.382 180.018 177.584 0.088 0.000 1.176 192 A CA 1.498 53.579 52.037 0.074 0.000 0.628 192 A CB -0.470 18.554 19.000 0.041 0.000 0.816 192 A HN 0.576 nan 8.150 nan 0.000 0.444 193 S N -0.792 114.970 115.700 0.102 0.000 2.402 193 S HA -0.156 4.315 4.470 0.001 0.000 0.229 193 S C 1.758 176.439 174.600 0.135 0.000 1.021 193 S CA 1.220 59.481 58.200 0.102 0.000 0.974 193 S CB -0.765 62.491 63.200 0.093 0.000 0.800 193 S HN 0.519 nan 8.310 nan 0.000 0.484 194 F N 2.701 122.670 119.950 0.031 0.000 2.069 194 F HA -0.169 4.359 4.527 0.001 0.000 0.298 194 F C 2.781 178.569 175.800 -0.020 0.000 1.113 194 F CA 2.056 60.068 58.000 0.020 0.000 1.214 194 F CB -0.609 38.401 39.000 0.018 0.000 0.978 194 F HN 0.217 nan 8.300 nan 0.000 0.474 195 Q N 0.576 120.504 119.800 0.214 0.000 2.135 195 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 195 Q C 2.250 178.193 176.000 -0.095 0.000 0.981 195 Q CA 1.823 57.674 55.803 0.080 0.000 0.856 195 Q CB -0.246 28.549 28.738 0.095 0.000 0.902 195 Q HN 0.395 nan 8.270 nan 0.000 0.425 196 R N -0.618 119.799 120.500 -0.139 0.000 2.062 196 R HA -0.001 4.340 4.340 0.001 0.000 0.229 196 R C 2.337 178.234 176.300 -0.672 0.000 1.128 196 R CA 1.042 56.928 56.100 -0.357 0.000 0.960 196 R CB -0.564 29.585 30.300 -0.251 0.000 0.855 196 R HN 0.357 nan 8.270 nan 0.000 0.432 197 A N 1.521 124.107 122.820 -0.391 0.000 1.917 197 A HA -0.214 4.107 4.320 0.001 0.000 0.219 197 A C 2.092 179.509 177.584 -0.280 0.000 1.182 197 A CA 1.438 53.313 52.037 -0.269 0.000 0.633 197 A CB -0.600 18.291 19.000 -0.182 0.000 0.819 197 A HN 0.272 nan 8.150 nan 0.000 0.448 198 L N 0.025 121.050 121.223 -0.329 0.000 2.046 198 L HA -0.169 4.172 4.340 0.001 0.000 0.208 198 L C 1.637 178.445 176.870 -0.103 0.000 1.077 198 L CA 2.595 57.300 54.840 -0.224 0.000 0.747 198 L CB -0.730 41.194 42.059 -0.225 0.000 0.896 198 L HN 0.343 nan 8.230 nan 0.000 0.432 199 D N -1.100 119.202 120.400 -0.163 0.000 2.117 199 D HA -0.194 4.446 4.640 0.001 0.000 0.197 199 D C 2.008 178.284 176.300 -0.041 0.000 0.987 199 D CA 1.806 55.739 54.000 -0.112 0.000 0.829 199 D CB -0.259 40.448 40.800 -0.155 0.000 0.961 199 D HN 0.602 nan 8.370 nan 0.000 0.460 200 H N 0.558 119.611 119.070 -0.029 0.000 2.293 200 H HA -0.069 4.488 4.556 0.001 0.000 0.300 200 H C 2.443 177.751 175.328 -0.033 0.000 1.082 200 H CA 1.254 57.285 56.048 -0.029 0.000 1.308 200 H CB -0.125 29.618 29.762 -0.032 0.000 1.375 200 H HN 0.230 nan 8.280 nan 0.000 0.495 201 I N -0.877 119.741 120.570 0.079 0.000 2.252 201 I HA -0.165 4.006 4.170 0.001 0.000 0.245 201 I C 1.851 177.993 176.117 0.041 0.000 1.102 201 I CA 1.553 62.871 61.300 0.031 0.000 1.385 201 I CB -0.647 37.344 38.000 -0.016 0.000 1.064 201 I HN 0.037 nan 8.210 nan 0.000 0.414 202 T N 1.230 115.817 114.554 0.056 0.000 2.869 202 T HA -0.188 4.162 4.350 0.001 0.000 0.270 202 T C 1.904 176.604 174.700 0.001 0.000 1.082 202 T CA 2.205 64.341 62.100 0.060 0.000 1.123 202 T CB -0.819 68.054 68.868 0.008 0.000 0.856 202 T HN 0.760 nan 8.240 nan 0.000 0.499 203 T N 0.740 115.300 114.554 0.010 0.000 2.951 203 T HA 0.083 4.434 4.350 0.001 0.000 0.268 203 T C 1.889 176.589 174.700 -0.001 0.000 1.073 203 T CA 0.527 62.627 62.100 -0.001 0.000 1.134 203 T CB -0.604 68.274 68.868 0.017 0.000 0.884 203 T HN 0.361 nan 8.240 nan 0.000 0.479 204 L N -0.122 121.106 121.223 0.008 0.000 2.376 204 L HA 0.275 4.616 4.340 0.001 0.000 0.219 204 L C 0.876 177.749 176.870 0.006 0.000 1.133 204 L CA 0.056 54.898 54.840 0.004 0.000 0.816 204 L CB -0.401 41.658 42.059 0.000 0.000 0.933 204 L HN 0.275 nan 8.230 nan 0.000 0.449 205 L N 1.138 122.368 121.223 0.011 0.000 2.257 205 L HA 0.251 4.592 4.340 0.001 0.000 0.290 205 L C 0.642 177.511 176.870 -0.002 0.000 1.044 205 L CA -0.279 54.572 54.840 0.019 0.000 0.810 205 L CB 0.652 42.747 42.059 0.060 0.000 1.193 205 L HN 0.079 nan 8.230 nan 0.000 0.425 206 R N 6.329 126.834 120.500 0.008 0.000 2.583 206 R HA 0.077 4.418 4.340 0.001 0.000 0.274 206 R C -2.285 174.004 176.300 -0.020 0.000 0.998 206 R CA -0.846 55.254 56.100 0.001 0.000 1.081 206 R CB 0.102 30.416 30.300 0.024 0.000 0.940 206 R HN 0.462 nan 8.270 nan 0.000 0.413 207 P HA 0.031 nan 4.420 nan 0.000 0.265 207 P C 0.347 177.615 177.300 -0.053 0.000 1.193 207 P CA 1.131 64.194 63.100 -0.061 0.000 0.765 207 P CB 0.765 32.432 31.700 -0.055 0.000 0.823 208 G N 1.711 110.460 108.800 -0.085 0.000 2.258 208 G HA2 -0.186 3.774 3.960 0.001 0.000 0.233 208 G HA3 -0.186 3.774 3.960 0.001 0.000 0.233 208 G C 0.724 175.517 174.900 -0.179 0.000 1.006 208 G CA -0.082 44.957 45.100 -0.101 0.000 0.620 208 G HN 0.883 nan 8.290 nan 0.000 0.511 209 G N -0.246 108.496 108.800 -0.098 0.000 2.744 209 G HA2 0.444 4.404 3.960 0.001 0.000 0.257 209 G HA3 0.444 4.404 3.960 0.001 0.000 0.257 209 G C -0.237 174.562 174.900 -0.170 0.000 1.244 209 G CA 0.216 45.286 45.100 -0.050 0.000 0.916 209 G HN 0.574 nan 8.290 nan 0.000 0.564 210 H N -1.238 117.931 119.070 0.166 0.000 2.622 210 H HA 0.481 5.038 4.556 0.001 0.000 0.363 210 H C -1.002 174.393 175.328 0.112 0.000 1.151 210 H CA -0.536 55.631 56.048 0.198 0.000 1.184 210 H CB 2.253 32.173 29.762 0.263 0.000 1.643 210 H HN 0.348 nan 8.280 nan 0.000 0.531 211 L N 3.032 124.377 121.223 0.202 0.000 2.381 211 L HA 0.397 4.738 4.340 0.001 0.000 0.274 211 L C -1.557 175.284 176.870 -0.049 0.000 0.988 211 L CA -0.452 54.383 54.840 -0.008 0.000 0.824 211 L CB 1.171 43.089 42.059 -0.235 0.000 1.263 211 L HN 0.452 nan 8.230 nan 0.000 0.410 212 L N 6.316 127.471 121.223 -0.114 0.000 2.294 212 L HA 0.537 4.878 4.340 0.001 0.000 0.283 212 L C -1.018 175.717 176.870 -0.226 0.000 1.015 212 L CA -0.577 54.134 54.840 -0.215 0.000 0.831 212 L CB 1.606 43.568 42.059 -0.162 0.000 1.217 212 L HN 0.552 nan 8.230 nan 0.000 0.420 213 L N 5.109 126.153 121.223 -0.299 0.000 2.362 213 L HA 0.679 5.019 4.340 0.001 0.000 0.275 213 L C -0.910 175.794 176.870 -0.277 0.000 0.998 213 L CA 0.003 54.731 54.840 -0.186 0.000 0.820 213 L CB 1.756 43.785 42.059 -0.049 0.000 1.270 213 L HN 0.407 nan 8.230 nan 0.000 0.415 214 I N 4.259 124.586 120.570 -0.406 0.000 2.545 214 I HA 0.874 5.045 4.170 0.001 0.000 0.292 214 I C 0.183 175.577 176.117 -1.205 0.000 1.040 214 I CA -0.421 60.411 61.300 -0.780 0.000 1.068 214 I CB 2.093 39.848 38.000 -0.409 0.000 1.251 214 I HN 0.767 nan 8.210 nan 0.000 0.424 215 G N 3.070 110.786 108.800 -1.807 0.000 2.550 215 G HA2 0.655 4.616 3.960 0.001 0.000 0.293 215 G HA3 0.655 4.616 3.960 0.001 0.000 0.293 215 G C -1.734 173.015 174.900 -0.252 0.000 1.402 215 G CA -0.503 44.010 45.100 -0.979 0.000 0.784 215 G HN 0.749 nan 8.290 nan 0.000 0.482 216 A N -0.562 122.444 122.820 0.310 0.000 2.371 216 A HA 0.704 5.025 4.320 0.001 0.000 0.257 216 A C -0.086 177.702 177.584 0.340 0.000 1.089 216 A CA -0.084 52.174 52.037 0.368 0.000 0.794 216 A CB 0.252 19.441 19.000 0.314 0.000 1.029 216 A HN 0.684 nan 8.150 nan 0.000 0.488 217 L N 1.787 123.152 121.223 0.237 0.000 2.296 217 L HA 0.378 4.719 4.340 0.001 0.000 0.286 217 L C -0.012 176.895 176.870 0.062 0.000 1.023 217 L CA -0.460 54.469 54.840 0.148 0.000 0.812 217 L CB 1.257 43.393 42.059 0.129 0.000 1.223 217 L HN 0.861 nan 8.230 nan 0.000 0.421 218 E N 0.857 121.072 120.200 0.025 0.000 2.476 218 E HA -0.239 4.112 4.350 0.001 0.000 0.251 218 E C -0.135 176.471 176.600 0.011 0.000 1.130 218 E CA 0.835 57.239 56.400 0.006 0.000 0.736 218 E CB -1.063 28.634 29.700 -0.005 0.000 1.298 218 E HN 0.734 nan 8.360 nan 0.000 0.400 219 E N 0.024 120.243 120.200 0.031 0.000 2.231 219 E HA 0.403 4.754 4.350 0.001 0.000 0.277 219 E C 0.879 177.512 176.600 0.054 0.000 0.999 219 E CA 0.499 56.904 56.400 0.008 0.000 0.827 219 E CB 0.861 30.582 29.700 0.034 0.000 1.101 219 E HN 0.102 nan 8.360 nan 0.000 0.393 220 S N 4.048 119.775 115.700 0.046 0.000 2.619 220 S HA 0.194 4.664 4.470 0.001 0.000 0.238 220 S C 0.008 174.780 174.600 0.286 0.000 1.068 220 S CA -0.705 57.597 58.200 0.170 0.000 0.926 220 S CB 0.158 63.492 63.200 0.223 0.000 0.864 220 S HN 0.634 nan 8.310 nan 0.000 0.493 221 W N 0.479 121.851 121.300 0.120 0.000 3.042 221 W HA 0.722 5.382 4.660 0.001 0.000 0.342 221 W C -1.961 174.681 176.519 0.205 0.000 1.240 221 W CA -1.591 55.814 57.345 0.099 0.000 1.166 221 W CB 0.417 29.894 29.460 0.028 0.000 1.469 221 W HN 0.233 nan 8.180 nan 0.000 0.579 222 Y N -0.250 120.239 120.300 0.314 0.000 2.521 222 Y HA 0.661 5.212 4.550 0.001 0.000 0.326 222 Y C -1.890 174.192 175.900 0.302 0.000 1.176 222 Y CA -1.705 56.481 58.100 0.143 0.000 1.079 222 Y CB 0.499 38.962 38.460 0.006 0.000 1.341 222 Y HN 0.431 nan 8.280 nan 0.000 0.456 223 L N 3.473 124.931 121.223 0.391 0.000 2.379 223 L HA 0.893 5.234 4.340 0.001 0.000 0.269 223 L C 0.167 177.173 176.870 0.228 0.000 1.084 223 L CA -0.920 54.050 54.840 0.217 0.000 0.802 223 L CB 1.794 43.987 42.059 0.224 0.000 1.175 223 L HN 0.967 nan 8.230 nan 0.000 0.448 224 A N 1.648 124.507 122.820 0.065 0.000 3.453 224 A HA 0.623 4.944 4.320 0.001 0.000 0.262 224 A C 0.313 177.831 177.584 -0.110 0.000 1.026 224 A CA 0.172 52.184 52.037 -0.042 0.000 0.938 224 A CB 0.103 18.933 19.000 -0.282 0.000 1.246 224 A HN 1.031 nan 8.150 nan 0.000 0.546 225 G N 0.664 109.443 108.800 -0.035 0.000 2.554 225 G HA2 -0.237 3.724 3.960 0.001 0.000 0.253 225 G HA3 -0.237 3.724 3.960 0.001 0.000 0.253 225 G C 0.645 175.535 174.900 -0.017 0.000 1.172 225 G CA 0.298 45.380 45.100 -0.030 0.000 0.950 225 G HN 0.358 nan 8.290 nan 0.000 0.557 226 E N 1.552 121.742 120.200 -0.016 0.000 2.358 226 E HA 0.317 4.668 4.350 0.001 0.000 0.195 226 E C 1.657 178.247 176.600 -0.017 0.000 1.010 226 E CA 0.920 57.314 56.400 -0.010 0.000 0.856 226 E CB -0.214 29.486 29.700 0.000 0.000 0.795 226 E HN 0.975 nan 8.360 nan 0.000 0.504 227 A N 1.683 124.490 122.820 -0.022 0.000 2.351 227 A HA 0.333 4.653 4.320 0.001 0.000 0.257 227 A C 0.455 177.995 177.584 -0.073 0.000 1.087 227 A CA -0.191 51.822 52.037 -0.039 0.000 0.798 227 A CB 0.553 19.547 19.000 -0.008 0.000 1.033 227 A HN -0.025 nan 8.150 nan 0.000 0.488 228 R N 3.081 123.514 120.500 -0.112 0.000 2.680 228 R HA 0.273 4.614 4.340 0.001 0.000 0.278 228 R C -1.623 174.568 176.300 -0.183 0.000 1.582 228 R CA -0.456 55.576 56.100 -0.113 0.000 1.177 228 R CB 0.295 30.545 30.300 -0.084 0.000 1.232 228 R HN 0.624 nan 8.270 nan 0.000 0.528 229 L N 2.397 123.406 121.223 -0.356 0.000 2.395 229 L HA 0.437 4.778 4.340 0.001 0.000 0.269 229 L C 0.963 177.736 176.870 -0.161 0.000 1.133 229 L CA -0.120 54.458 54.840 -0.437 0.000 0.812 229 L CB 1.029 42.574 42.059 -0.858 0.000 1.125 229 L HN 0.365 nan 8.230 nan 0.000 0.452 230 T N 1.813 116.340 114.554 -0.045 0.000 2.928 230 T HA 0.670 5.020 4.350 0.001 0.000 0.284 230 T C -0.129 174.669 174.700 0.164 0.000 1.008 230 T CA -0.295 61.861 62.100 0.093 0.000 1.057 230 T CB 1.843 70.756 68.868 0.075 0.000 1.018 230 T HN 0.329 nan 8.240 nan 0.000 0.493 231 V N 2.090 122.128 119.914 0.207 0.000 2.925 231 V HA 0.497 4.618 4.120 0.001 0.000 0.311 231 V C -0.360 175.838 176.094 0.173 0.000 1.104 231 V CA -0.975 61.465 62.300 0.234 0.000 0.954 231 V CB 2.169 34.158 31.823 0.277 0.000 1.022 231 V HN 0.652 nan 8.190 nan 0.000 0.427 232 V N 5.497 125.508 119.914 0.161 0.000 2.368 232 V HA 0.453 4.574 4.120 0.001 0.000 0.266 232 V C -2.287 173.832 176.094 0.042 0.000 1.045 232 V CA -2.027 60.328 62.300 0.091 0.000 0.899 232 V CB 1.423 33.292 31.823 0.077 0.000 1.006 232 V HN 0.831 nan 8.190 nan 0.000 0.470 233 P HA 0.120 nan 4.420 nan 0.000 0.264 233 P C -0.272 176.988 177.300 -0.068 0.000 1.236 233 P CA 0.477 63.578 63.100 0.002 0.000 0.811 233 P CB 0.417 32.126 31.700 0.014 0.000 0.840 234 V N 1.531 121.377 119.914 -0.113 0.000 3.211 234 V HA 0.875 4.995 4.120 0.001 0.000 0.319 234 V C 0.081 176.078 176.094 -0.162 0.000 1.096 234 V CA -0.757 61.411 62.300 -0.220 0.000 1.029 234 V CB 1.875 33.431 31.823 -0.445 0.000 1.137 234 V HN 0.487 nan 8.190 nan 0.000 0.453 235 S N -0.913 114.668 115.700 -0.200 0.000 2.671 235 S HA 0.453 4.923 4.470 0.001 0.000 0.299 235 S C 0.713 175.197 174.600 -0.193 0.000 1.116 235 S CA 0.153 58.267 58.200 -0.143 0.000 0.912 235 S CB 1.693 64.833 63.200 -0.101 0.000 1.130 235 S HN 1.014 nan 8.310 nan 0.000 0.501 236 E N 0.710 120.836 120.200 -0.123 0.000 2.038 236 E HA -0.221 4.130 4.350 0.001 0.000 0.195 236 E C 1.611 178.133 176.600 -0.131 0.000 1.000 236 E CA 1.736 58.063 56.400 -0.123 0.000 0.803 236 E CB -0.260 29.426 29.700 -0.024 0.000 0.750 236 E HN 0.806 nan 8.360 nan 0.000 0.448 237 E N 0.106 120.251 120.200 -0.091 0.000 2.058 237 E HA -0.234 4.117 4.350 0.001 0.000 0.194 237 E C 2.100 178.637 176.600 -0.105 0.000 0.997 237 E CA 1.445 57.798 56.400 -0.078 0.000 0.801 237 E CB -0.019 29.647 29.700 -0.056 0.000 0.746 237 E HN 0.342 nan 8.360 nan 0.000 0.450 238 E N -0.060 120.059 120.200 -0.136 0.000 2.097 238 E HA -0.203 4.148 4.350 0.001 0.000 0.196 238 E C 2.170 178.654 176.600 -0.193 0.000 1.000 238 E CA 1.340 57.644 56.400 -0.161 0.000 0.804 238 E CB 0.012 29.592 29.700 -0.200 0.000 0.740 238 E HN 0.100 nan 8.360 nan 0.000 0.454 239 V N 1.033 120.779 119.914 -0.280 0.000 2.358 239 V HA -0.257 3.864 4.120 0.001 0.000 0.246 239 V C 2.421 178.422 176.094 -0.156 0.000 1.047 239 V CA 1.833 63.949 62.300 -0.306 0.000 1.035 239 V CB -0.503 30.930 31.823 -0.650 0.000 0.658 239 V HN 0.225 nan 8.190 nan 0.000 0.452 240 R N 0.294 120.714 120.500 -0.134 0.000 2.088 240 R HA -0.240 4.101 4.340 0.001 0.000 0.232 240 R C 2.352 178.631 176.300 -0.036 0.000 1.136 240 R CA 2.402 58.460 56.100 -0.070 0.000 0.926 240 R CB -0.362 29.907 30.300 -0.053 0.000 0.837 240 R HN 0.619 nan 8.270 nan 0.000 0.429 241 E N -0.031 120.147 120.200 -0.038 0.000 2.086 241 E HA -0.259 4.092 4.350 0.001 0.000 0.200 241 E C 1.970 178.576 176.600 0.011 0.000 1.012 241 E CA 1.596 57.987 56.400 -0.016 0.000 0.812 241 E CB -0.261 29.424 29.700 -0.026 0.000 0.743 241 E HN 0.524 nan 8.360 nan 0.000 0.453 242 A N 0.990 123.823 122.820 0.023 0.000 1.908 242 A HA -0.199 4.121 4.320 0.001 0.000 0.218 242 A C 2.207 179.851 177.584 0.100 0.000 1.181 242 A CA 1.321 53.410 52.037 0.086 0.000 0.627 242 A CB -0.662 18.453 19.000 0.191 0.000 0.818 242 A HN 0.155 nan 8.150 nan 0.000 0.445 243 L N -0.799 120.473 121.223 0.082 0.000 2.056 243 L HA -0.141 4.200 4.340 0.001 0.000 0.207 243 L C 2.552 179.535 176.870 0.189 0.000 1.078 243 L CA 0.970 55.891 54.840 0.135 0.000 0.749 243 L CB -0.570 41.490 42.059 0.002 0.000 0.901 243 L HN 0.247 nan 8.230 nan 0.000 0.433 244 V N -0.036 119.930 119.914 0.087 0.000 2.255 244 V HA -0.313 3.807 4.120 0.001 0.000 0.247 244 V C 2.614 178.731 176.094 0.037 0.000 1.051 244 V CA 1.847 64.180 62.300 0.054 0.000 1.018 244 V CB -0.655 31.179 31.823 0.018 0.000 0.641 244 V HN 0.412 nan 8.190 nan 0.000 0.445 245 R N 0.046 120.567 120.500 0.035 0.000 2.117 245 R HA -0.148 4.193 4.340 0.001 0.000 0.243 245 R C 2.304 178.609 176.300 0.008 0.000 1.143 245 R CA 1.727 57.837 56.100 0.017 0.000 0.968 245 R CB -0.463 29.849 30.300 0.021 0.000 0.863 245 R HN 0.436 nan 8.270 nan 0.000 0.444 246 S N -0.890 114.837 115.700 0.044 0.000 2.607 246 S HA 0.087 4.558 4.470 0.001 0.000 0.224 246 S C 1.003 175.518 174.600 -0.142 0.000 0.969 246 S CA 0.748 58.950 58.200 0.004 0.000 0.927 246 S CB 0.829 64.103 63.200 0.123 0.000 0.772 246 S HN 0.685 nan 8.310 nan 0.000 0.533 247 G N 0.519 109.248 108.800 -0.118 0.000 2.141 247 G HA2 -0.218 3.743 3.960 0.001 0.000 0.195 247 G HA3 -0.218 3.743 3.960 0.001 0.000 0.195 247 G C -0.372 174.347 174.900 -0.302 0.000 1.012 247 G CA -0.563 44.413 45.100 -0.207 0.000 0.696 247 G HN 0.440 nan 8.290 nan 0.000 0.508 248 Y N -0.032 120.235 120.300 -0.056 0.000 2.387 248 Y HA 0.590 5.141 4.550 0.001 0.000 0.336 248 Y C 0.729 176.580 175.900 -0.081 0.000 1.067 248 Y CA -0.874 57.184 58.100 -0.071 0.000 1.114 248 Y CB 1.377 39.798 38.460 -0.065 0.000 1.208 248 Y HN 0.091 nan 8.280 nan 0.000 0.458 249 K N 2.473 122.912 120.400 0.066 0.000 2.276 249 K HA 0.393 4.714 4.320 0.001 0.000 0.285 249 K C -1.261 175.303 176.600 -0.060 0.000 1.062 249 K CA -0.359 55.917 56.287 -0.019 0.000 0.918 249 K CB 0.562 33.022 32.500 -0.068 0.000 1.055 249 K HN 0.528 nan 8.250 nan 0.000 0.477 250 V N 7.209 127.080 119.914 -0.072 0.000 2.387 250 V HA 0.100 4.221 4.120 0.001 0.000 0.260 250 V C 1.307 177.289 176.094 -0.188 0.000 1.054 250 V CA -0.308 61.923 62.300 -0.116 0.000 0.967 250 V CB 0.675 32.460 31.823 -0.064 0.000 1.036 250 V HN 0.805 nan 8.190 nan 0.000 0.481 251 R N 2.567 122.849 120.500 -0.363 0.000 2.100 251 R HA 0.145 4.485 4.340 0.001 0.000 0.220 251 R C 0.179 176.345 176.300 -0.223 0.000 1.091 251 R CA 0.523 56.311 56.100 -0.520 0.000 0.986 251 R CB 0.190 29.658 30.300 -1.387 0.000 0.888 251 R HN 0.740 nan 8.270 nan 0.000 0.444 252 D N -0.775 119.602 120.400 -0.039 0.000 2.837 252 D HA 0.387 5.028 4.640 0.001 0.000 0.220 252 D C -1.982 174.423 176.300 0.175 0.000 1.236 252 D CA -0.584 53.524 54.000 0.180 0.000 0.838 252 D CB 1.545 42.615 40.800 0.450 0.000 1.647 252 D HN -0.152 nan 8.370 nan 0.000 0.486 253 L N 3.048 124.392 121.223 0.200 0.000 2.596 253 L HA 0.568 4.909 4.340 0.001 0.000 0.265 253 L C -1.555 175.489 176.870 0.291 0.000 0.962 253 L CA -0.117 54.854 54.840 0.219 0.000 0.891 253 L CB 1.315 43.443 42.059 0.115 0.000 1.248 253 L HN 0.486 nan 8.230 nan 0.000 0.410 254 R N 2.471 123.237 120.500 0.443 0.000 2.807 254 R HA 0.873 5.214 4.340 0.001 0.000 0.276 254 R C -0.993 175.663 176.300 0.593 0.000 0.979 254 R CA -0.954 55.440 56.100 0.489 0.000 0.928 254 R CB 2.459 33.077 30.300 0.529 0.000 1.191 254 R HN 0.500 nan 8.270 nan 0.000 0.471 255 T N 1.325 116.151 114.554 0.452 0.000 2.861 255 T HA 0.279 4.630 4.350 0.001 0.000 0.287 255 T C -1.762 172.953 174.700 0.024 0.000 1.003 255 T CA -0.555 61.695 62.100 0.250 0.000 0.977 255 T CB 0.978 69.931 68.868 0.141 0.000 0.996 255 T HN 0.420 nan 8.240 nan 0.000 0.448 256 Y N 4.032 124.004 120.300 -0.547 0.000 2.328 256 Y HA 0.652 5.203 4.550 0.002 0.000 0.337 256 Y C -0.787 174.855 175.900 -0.430 0.000 0.966 256 Y CA -1.176 56.419 58.100 -0.842 0.000 1.136 256 Y CB 0.504 37.832 38.460 -1.886 0.000 1.170 256 Y HN 0.561 nan 8.280 nan 0.000 0.470 257 I N 7.478 127.570 120.570 -0.796 0.000 2.371 257 I HA 0.159 4.329 4.170 0.001 0.000 0.290 257 I C -0.093 175.545 176.117 -0.798 0.000 1.028 257 I CA -0.649 60.307 61.300 -0.573 0.000 1.345 257 I CB 1.144 38.935 38.000 -0.348 0.000 1.407 257 I HN 0.650 nan 8.210 nan 0.000 0.501 258 M N 9.975 129.314 119.600 -0.435 0.000 2.251 258 M HA 0.265 4.746 4.480 0.001 0.000 0.346 258 M C -2.316 173.822 176.300 -0.271 0.000 1.499 258 M CA -1.464 53.661 55.300 -0.291 0.000 1.128 258 M CB 0.013 32.536 32.600 -0.128 0.000 1.809 258 M HN 0.184 nan 8.290 nan 0.000 0.464 259 P HA 0.195 nan 4.420 nan 0.000 0.272 259 P C -0.113 177.060 177.300 -0.213 0.000 1.230 259 P CA -0.139 62.824 63.100 -0.229 0.000 0.788 259 P CB 0.474 32.034 31.700 -0.234 0.000 0.949 260 A N 2.541 125.304 122.820 -0.096 0.000 1.869 260 A HA -0.287 4.034 4.320 0.001 0.000 0.218 260 A C 1.904 179.451 177.584 -0.060 0.000 1.203 260 A CA 2.608 54.615 52.037 -0.049 0.000 0.638 260 A CB -2.287 16.722 19.000 0.014 0.000 0.831 260 A HN 0.861 nan 8.150 nan 0.000 0.450 261 H N -1.261 117.792 119.070 -0.028 0.000 2.543 261 H HA 0.171 4.728 4.556 0.001 0.000 0.286 261 H C 1.197 176.507 175.328 -0.030 0.000 1.037 261 H CA 1.219 57.252 56.048 -0.025 0.000 1.250 261 H CB -0.404 29.346 29.762 -0.020 0.000 1.373 261 H HN 0.399 nan 8.280 nan 0.000 0.580 262 L N 0.303 121.264 121.223 -0.438 0.000 2.607 262 L HA 0.145 4.486 4.340 0.001 0.000 0.228 262 L C 0.088 176.856 176.870 -0.170 0.000 1.123 262 L CA 0.013 54.685 54.840 -0.280 0.000 0.890 262 L CB 0.029 41.906 42.059 -0.304 0.000 1.103 262 L HN 0.334 nan 8.230 nan 0.000 0.468 263 Q N 0.461 120.182 119.800 -0.131 0.000 2.361 263 Q HA 0.102 4.443 4.340 0.001 0.000 0.250 263 Q C 0.818 176.783 176.000 -0.058 0.000 1.023 263 Q CA -0.039 55.708 55.803 -0.093 0.000 0.915 263 Q CB 0.878 29.575 28.738 -0.069 0.000 1.238 263 Q HN 0.149 nan 8.270 nan 0.000 0.451 264 T N -1.853 112.663 114.554 -0.063 0.000 3.043 264 T HA 0.301 4.651 4.350 0.001 0.000 0.272 264 T C 1.201 175.904 174.700 0.004 0.000 0.990 264 T CA 0.082 62.162 62.100 -0.035 0.000 0.897 264 T CB 0.566 69.398 68.868 -0.060 0.000 1.111 264 T HN 0.765 nan 8.240 nan 0.000 0.529 265 G N 1.695 110.511 108.800 0.028 0.000 2.155 265 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 265 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 265 G C 0.848 175.855 174.900 0.179 0.000 0.983 265 G CA 0.601 45.781 45.100 0.132 0.000 0.676 265 G HN 1.346 nan 8.290 nan 0.000 0.528 266 V N -2.311 117.638 119.914 0.059 0.000 3.649 266 V HA 0.518 4.639 4.120 0.001 0.000 0.275 266 V C 0.512 176.593 176.094 -0.022 0.000 1.281 266 V CA 1.243 63.593 62.300 0.084 0.000 1.143 266 V CB -0.295 31.525 31.823 -0.005 0.000 0.892 266 V HN 0.885 nan 8.190 nan 0.000 0.441 267 D N -0.508 119.680 120.400 -0.353 0.000 3.010 267 D HA 0.196 4.836 4.640 0.001 0.000 0.353 267 D C -0.667 175.013 176.300 -1.034 0.000 1.415 267 D CA 0.341 53.746 54.000 -0.993 0.000 0.864 267 D CB -0.001 40.526 40.800 -0.456 0.000 1.445 267 D HN 0.131 nan 8.370 nan 0.000 0.516 268 D N -0.363 119.463 120.400 -0.956 0.000 2.651 268 D HA 0.143 4.783 4.640 0.001 0.000 0.280 268 D C -0.026 176.109 176.300 -0.276 0.000 1.496 268 D CA -0.266 53.438 54.000 -0.494 0.000 0.792 268 D CB -0.251 40.315 40.800 -0.390 0.000 1.144 268 D HN 0.331 nan 8.370 nan 0.000 0.470 269 V N 1.370 121.131 119.914 -0.254 0.000 2.814 269 V HA -0.018 4.102 4.120 0.001 0.000 0.307 269 V C 0.904 176.944 176.094 -0.091 0.000 1.089 269 V CA 0.598 62.824 62.300 -0.122 0.000 1.212 269 V CB 0.926 32.692 31.823 -0.095 0.000 0.912 269 V HN 0.082 nan 8.190 nan 0.000 0.497 270 K N 4.750 125.119 120.400 -0.050 0.000 2.348 270 K HA 0.370 4.691 4.320 0.001 0.000 0.194 270 K C 0.488 177.047 176.600 -0.069 0.000 1.052 270 K CA 0.949 57.200 56.287 -0.058 0.000 1.004 270 K CB 0.913 33.387 32.500 -0.043 0.000 0.873 270 K HN 0.890 nan 8.250 nan 0.000 0.523 271 G N 0.035 108.819 108.800 -0.026 0.000 2.608 271 G HA2 0.494 4.454 3.960 0.001 0.000 0.291 271 G HA3 0.494 4.454 3.960 0.001 0.000 0.291 271 G C -1.665 173.276 174.900 0.069 0.000 1.425 271 G CA -0.482 44.600 45.100 -0.030 0.000 0.787 271 G HN -0.148 nan 8.290 nan 0.000 0.484 272 V N 0.118 120.068 119.914 0.060 0.000 2.925 272 V HA 0.766 4.886 4.120 0.001 0.000 0.311 272 V C -0.963 175.188 176.094 0.094 0.000 1.104 272 V CA -0.719 61.637 62.300 0.093 0.000 0.954 272 V CB 1.641 33.510 31.823 0.077 0.000 1.022 272 V HN 0.964 nan 8.190 nan 0.000 0.427 273 F N 2.607 122.646 119.950 0.149 0.000 2.561 273 F HA 0.890 5.418 4.527 0.001 0.000 0.321 273 F C -1.379 174.676 175.800 0.425 0.000 1.065 273 F CA -1.496 56.655 58.000 0.252 0.000 0.934 273 F CB 1.664 40.740 39.000 0.126 0.000 1.215 273 F HN 0.405 nan 8.300 nan 0.000 0.471 274 F N 2.503 122.746 119.950 0.488 0.000 2.518 274 F HA 0.838 5.365 4.527 0.001 0.000 0.323 274 F C -1.310 174.682 175.800 0.320 0.000 1.129 274 F CA -0.925 57.228 58.000 0.254 0.000 0.920 274 F CB 1.546 40.618 39.000 0.121 0.000 1.160 274 F HN 0.952 nan 8.300 nan 0.000 0.440 275 A N 5.273 127.797 122.820 -0.494 0.000 2.356 275 A HA 0.588 4.909 4.320 0.001 0.000 0.310 275 A C -2.400 174.826 177.584 -0.597 0.000 1.075 275 A CA -0.464 51.366 52.037 -0.346 0.000 0.746 275 A CB 0.692 19.673 19.000 -0.031 0.000 1.221 275 A HN 0.840 nan 8.150 nan 0.000 0.443 276 W N 3.318 124.323 121.300 -0.491 0.000 2.318 276 W HA 0.688 5.349 4.660 0.001 0.000 0.315 276 W C -0.575 175.847 176.519 -0.161 0.000 1.033 276 W CA -1.237 55.917 57.345 -0.319 0.000 1.275 276 W CB 0.931 30.320 29.460 -0.118 0.000 1.250 276 W HN 0.953 nan 8.180 nan 0.000 0.421 277 A N 5.210 128.025 122.820 -0.009 0.000 2.365 277 A HA 0.665 4.986 4.320 0.001 0.000 0.318 277 A C -1.342 176.254 177.584 0.021 0.000 1.091 277 A CA -0.749 51.186 52.037 -0.169 0.000 0.763 277 A CB 1.803 20.535 19.000 -0.447 0.000 1.248 277 A HN 0.610 nan 8.150 nan 0.000 0.442 278 Q N 1.492 121.327 119.800 0.059 0.000 2.341 278 Q HA 0.367 4.708 4.340 0.001 0.000 0.268 278 Q C -0.615 175.465 176.000 0.133 0.000 1.013 278 Q CA -0.585 55.245 55.803 0.045 0.000 0.798 278 Q CB 1.097 29.750 28.738 -0.141 0.000 1.253 278 Q HN 0.692 nan 8.270 nan 0.000 0.457 279 K N 2.962 123.415 120.400 0.089 0.000 2.436 279 K HA 0.143 4.464 4.320 0.001 0.000 0.282 279 K C -0.809 175.696 176.600 -0.158 0.000 1.044 279 K CA -0.051 56.121 56.287 -0.192 0.000 1.028 279 K CB 0.553 32.925 32.500 -0.213 0.000 0.919 279 K HN 0.462 nan 8.250 nan 0.000 0.474 280 V N 0.000 119.814 119.914 -0.166 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.231 62.300 -0.114 0.000 1.235 280 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556