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 2obf_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWALRCLAQ 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 0.000 177.727 177.584 0.239 0.000 1.274 24 A CA 0.000 52.172 52.037 0.226 0.000 0.836 24 A CB 0.000 19.084 19.000 0.140 0.000 0.831 25 S N 1.229 117.023 115.700 0.157 0.000 2.515 25 S HA 0.215 4.685 4.470 0.000 0.000 0.231 25 S C 1.863 176.532 174.600 0.115 0.000 0.987 25 S CA 1.152 59.441 58.200 0.148 0.000 0.936 25 S CB -0.083 63.176 63.200 0.099 0.000 0.766 25 S HN 1.088 nan 8.310 nan 0.000 0.528 26 A N 0.155 123.008 122.820 0.055 0.000 2.014 26 A HA 0.027 4.348 4.320 0.000 0.000 0.218 26 A C 1.506 179.063 177.584 -0.044 0.000 1.163 26 A CA 0.764 52.778 52.037 -0.039 0.000 0.652 26 A CB -0.706 18.208 19.000 -0.143 0.000 0.808 26 A HN 0.564 nan 8.150 nan 0.000 0.449 27 Y N 0.007 120.383 120.300 0.128 0.000 2.632 27 Y HA -0.092 4.458 4.550 0.000 0.000 0.301 27 Y C 2.265 178.283 175.900 0.197 0.000 1.172 27 Y CA 0.717 58.914 58.100 0.162 0.000 1.328 27 Y CB 0.258 38.777 38.460 0.098 0.000 1.016 27 Y HN 0.315 nan 8.280 nan 0.000 0.529 28 Q N -0.331 119.626 119.800 0.261 0.000 2.389 28 Q HA 0.009 4.349 4.340 0.000 0.000 0.204 28 Q C 1.537 177.640 176.000 0.172 0.000 0.944 28 Q CA 0.886 56.811 55.803 0.203 0.000 0.908 28 Q CB 0.078 28.906 28.738 0.149 0.000 1.002 28 Q HN 0.492 nan 8.270 nan 0.000 0.493 29 R N -0.894 119.699 120.500 0.155 0.000 2.334 29 R HA 0.146 4.486 4.340 0.000 0.000 0.216 29 R C 0.061 176.450 176.300 0.148 0.000 0.905 29 R CA -0.399 55.769 56.100 0.113 0.000 1.064 29 R CB 0.155 30.485 30.300 0.051 0.000 1.046 29 R HN -0.002 nan 8.270 nan 0.000 0.508 30 F N 3.131 123.121 119.950 0.067 0.000 2.546 30 F HA -0.063 4.464 4.527 0.000 0.000 0.388 30 F C -0.014 175.851 175.800 0.109 0.000 1.051 30 F CA 0.350 58.409 58.000 0.098 0.000 1.130 30 F CB 0.278 39.404 39.000 0.210 0.000 1.044 30 F HN -0.027 nan 8.300 nan 0.000 0.553 31 E N 8.584 128.663 120.200 -0.202 0.000 2.046 31 E HA 0.138 4.488 4.350 0.000 0.000 0.279 31 E C -1.838 174.657 176.600 -0.174 0.000 0.989 31 E CA -1.692 54.654 56.400 -0.089 0.000 0.798 31 E CB 1.114 30.780 29.700 -0.057 0.000 1.086 31 E HN 0.466 nan 8.360 nan 0.000 0.399 32 P HA -0.224 nan 4.420 nan 0.000 0.216 32 P C 1.113 178.484 177.300 0.119 0.000 1.153 32 P CA 1.083 64.293 63.100 0.183 0.000 0.858 32 P CB 0.308 32.155 31.700 0.245 0.000 0.789 33 R N -0.591 119.957 120.500 0.080 0.000 2.096 33 R HA 0.017 4.357 4.340 0.000 0.000 0.235 33 R C 2.197 178.516 176.300 0.033 0.000 1.127 33 R CA 1.654 57.795 56.100 0.067 0.000 0.968 33 R CB -1.839 28.505 30.300 0.073 0.000 0.861 33 R HN 0.189 nan 8.270 nan 0.000 0.440 34 A N 0.123 122.943 122.820 0.000 0.000 1.929 34 A HA -0.167 4.153 4.320 0.000 0.000 0.216 34 A C 2.081 179.651 177.584 -0.023 0.000 1.176 34 A CA 0.933 52.956 52.037 -0.023 0.000 0.628 34 A CB -0.675 18.294 19.000 -0.052 0.000 0.816 34 A HN 0.353 nan 8.150 nan 0.000 0.444 35 Y N 0.620 120.818 120.300 -0.169 0.000 2.181 35 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 35 Y C 1.921 177.816 175.900 -0.008 0.000 1.146 35 Y CA 1.878 59.915 58.100 -0.105 0.000 1.164 35 Y CB -0.318 38.063 38.460 -0.131 0.000 0.982 35 Y HN 0.219 nan 8.280 nan 0.000 0.515 36 L N 0.479 121.699 121.223 -0.006 0.000 2.046 36 L HA -0.238 4.102 4.340 0.000 0.000 0.208 36 L C 2.717 179.510 176.870 -0.129 0.000 1.077 36 L CA 2.035 56.780 54.840 -0.158 0.000 0.747 36 L CB -0.583 41.235 42.059 -0.401 0.000 0.896 36 L HN 0.263 nan 8.230 nan 0.000 0.432 37 R N -0.678 119.788 120.500 -0.056 0.000 2.193 37 R HA -0.051 4.289 4.340 0.000 0.000 0.213 37 R C 1.659 177.902 176.300 -0.095 0.000 1.055 37 R CA 1.112 57.199 56.100 -0.021 0.000 0.995 37 R CB -0.483 29.824 30.300 0.013 0.000 0.893 37 R HN 0.299 nan 8.270 nan 0.000 0.459 38 N N 0.771 119.377 118.700 -0.156 0.000 2.270 38 N HA -0.059 4.681 4.740 0.000 0.000 0.181 38 N C 0.681 176.000 175.510 -0.318 0.000 1.016 38 N CA 1.088 54.022 53.050 -0.193 0.000 0.870 38 N CB -0.036 38.349 38.487 -0.171 0.000 0.979 38 N HN 0.427 nan 8.380 nan 0.000 0.431 39 N N -1.256 117.157 118.700 -0.478 0.000 2.382 39 N HA 0.070 4.810 4.740 0.000 0.000 0.200 39 N C 0.230 175.199 175.510 -0.902 0.000 1.122 39 N CA 0.221 52.809 53.050 -0.771 0.000 0.870 39 N CB 0.335 38.123 38.487 -1.165 0.000 1.176 39 N HN 0.258 nan 8.380 nan 0.000 0.474 40 Y N 0.731 120.907 120.300 -0.206 0.000 2.557 40 Y HA 0.550 5.100 4.550 0.000 0.000 0.247 40 Y C 0.705 176.665 175.900 0.101 0.000 1.164 40 Y CA -0.535 57.538 58.100 -0.045 0.000 1.218 40 Y CB 0.781 39.112 38.460 -0.214 0.000 1.210 40 Y HN -0.069 nan 8.280 nan 0.000 0.529 41 A N 0.161 123.036 122.820 0.092 0.000 2.322 41 A HA 0.708 5.028 4.320 0.000 0.000 0.327 41 A C -2.718 174.870 177.584 0.006 0.000 1.134 41 A CA -2.144 49.947 52.037 0.091 0.000 0.831 41 A CB 0.559 19.606 19.000 0.078 0.000 1.288 41 A HN -0.117 nan 8.150 nan 0.000 0.472 42 P HA 0.032 nan 4.420 nan 0.000 0.264 42 P C -1.706 175.576 177.300 -0.030 0.000 1.179 42 P CA -0.344 62.744 63.100 -0.019 0.000 0.763 42 P CB 0.328 32.019 31.700 -0.014 0.000 0.806 43 P HA 0.063 nan 4.420 nan 0.000 0.230 43 P C 1.058 178.323 177.300 -0.058 0.000 1.168 43 P CA 0.960 64.053 63.100 -0.011 0.000 0.793 43 P CB 0.426 32.154 31.700 0.047 0.000 0.851 44 R N -0.025 120.402 120.500 -0.122 0.000 2.193 44 R HA -0.005 4.335 4.340 0.000 0.000 0.229 44 R C 2.385 178.598 176.300 -0.145 0.000 1.110 44 R CA 1.413 57.407 56.100 -0.176 0.000 0.988 44 R CB -0.785 29.357 30.300 -0.264 0.000 0.871 44 R HN 0.256 nan 8.270 nan 0.000 0.458 45 G N 0.485 109.237 108.800 -0.080 0.000 2.683 45 G HA2 -0.084 3.877 3.960 0.000 0.000 0.213 45 G HA3 -0.084 3.877 3.960 0.000 0.000 0.213 45 G C 0.023 174.857 174.900 -0.110 0.000 1.142 45 G CA -0.254 44.844 45.100 -0.003 0.000 0.793 45 G HN 0.155 nan 8.290 nan 0.000 0.534 46 D N 0.427 120.769 120.400 -0.097 0.000 2.493 46 D HA 0.061 4.701 4.640 0.000 0.000 0.240 46 D C 1.031 177.210 176.300 -0.202 0.000 1.142 46 D CA 0.356 54.284 54.000 -0.120 0.000 0.872 46 D CB 1.726 42.493 40.800 -0.056 0.000 1.173 46 D HN 0.091 nan 8.370 nan 0.000 0.467 47 L N 1.305 122.366 121.223 -0.270 0.000 2.731 47 L HA 0.073 4.413 4.340 0.000 0.000 0.240 47 L C 2.050 178.751 176.870 -0.282 0.000 1.120 47 L CA -0.191 54.393 54.840 -0.427 0.000 0.913 47 L CB 0.349 42.015 42.059 -0.655 0.000 1.213 47 L HN 0.459 nan 8.230 nan 0.000 0.515 48 C N -0.121 119.100 119.300 -0.131 0.000 2.453 48 C HA -0.077 4.383 4.460 0.000 0.000 0.277 48 C C 1.540 176.523 174.990 -0.011 0.000 1.262 48 C CA 0.289 59.282 59.018 -0.041 0.000 1.718 48 C CB -0.766 26.957 27.740 -0.029 0.000 2.031 48 C HN 0.470 nan 8.230 nan 0.000 0.480 49 N N 1.108 119.795 118.700 -0.021 0.000 2.452 49 N HA 0.067 4.807 4.740 0.000 0.000 0.266 49 N C -1.916 173.608 175.510 0.023 0.000 1.175 49 N CA -0.947 52.109 53.050 0.009 0.000 0.945 49 N CB 1.279 39.776 38.487 0.017 0.000 1.063 49 N HN 0.178 nan 8.380 nan 0.000 0.472 50 P HA 0.004 nan 4.420 nan 0.000 0.225 50 P C 0.388 177.753 177.300 0.108 0.000 1.148 50 P CA 0.826 63.978 63.100 0.085 0.000 0.779 50 P CB 0.346 32.098 31.700 0.088 0.000 0.780 51 N N -0.644 118.121 118.700 0.107 0.000 2.398 51 N HA 0.026 4.767 4.740 0.000 0.000 0.188 51 N C 1.212 176.845 175.510 0.206 0.000 1.122 51 N CA 0.384 53.530 53.050 0.159 0.000 0.866 51 N CB -0.107 38.455 38.487 0.125 0.000 0.970 51 N HN 0.135 nan 8.380 nan 0.000 0.462 52 G N 0.146 109.013 108.800 0.112 0.000 2.634 52 G HA2 0.165 4.125 3.960 0.000 0.000 0.255 52 G HA3 0.165 4.125 3.960 0.000 0.000 0.255 52 G C 1.135 175.948 174.900 -0.144 0.000 1.205 52 G CA -0.492 44.638 45.100 0.049 0.000 0.884 52 G HN 0.035 nan 8.290 nan 0.000 0.549 53 V N 1.390 121.091 119.914 -0.354 0.000 2.548 53 V HA 0.002 4.122 4.120 0.000 0.000 0.249 53 V C 2.578 178.525 176.094 -0.245 0.000 1.055 53 V CA 2.871 64.736 62.300 -0.726 0.000 1.065 53 V CB -0.797 30.703 31.823 -0.538 0.000 0.681 53 V HN 0.832 nan 8.190 nan 0.000 0.462 54 G N 0.125 108.820 108.800 -0.175 0.000 2.480 54 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 54 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 54 G C -0.149 174.686 174.900 -0.108 0.000 1.200 54 G CA 1.140 46.161 45.100 -0.131 0.000 0.782 54 G HN 0.520 nan 8.290 nan 0.000 0.554 55 P HA -0.167 nan 4.420 nan 0.000 0.216 55 P C 1.344 178.678 177.300 0.056 0.000 1.153 55 P CA 1.290 64.364 63.100 -0.044 0.000 0.858 55 P CB -0.126 31.562 31.700 -0.019 0.000 0.789 56 W N 0.700 121.912 121.300 -0.147 0.000 2.338 56 W HA -0.194 4.466 4.660 0.000 0.000 0.304 56 W C 2.310 178.747 176.519 -0.136 0.000 1.212 56 W CA 2.338 59.602 57.345 -0.135 0.000 1.264 56 W CB -0.894 28.417 29.460 -0.248 0.000 1.142 56 W HN -0.135 nan 8.180 nan 0.000 0.512 57 A N 0.265 123.029 122.820 -0.093 0.000 1.898 57 A HA -0.132 4.189 4.320 0.000 0.000 0.216 57 A C 2.088 179.528 177.584 -0.241 0.000 1.181 57 A CA 1.700 53.572 52.037 -0.273 0.000 0.620 57 A CB -1.053 18.009 19.000 0.104 0.000 0.819 57 A HN 0.387 nan 8.150 nan 0.000 0.442 58 L N -1.300 119.887 121.223 -0.059 0.000 2.141 58 L HA -0.144 4.196 4.340 0.000 0.000 0.209 58 L C 2.812 179.621 176.870 -0.100 0.000 1.094 58 L CA 1.316 56.166 54.840 0.016 0.000 0.763 58 L CB -0.474 41.674 42.059 0.148 0.000 0.908 58 L HN 0.390 nan 8.230 nan 0.000 0.437 59 R N -0.561 119.832 120.500 -0.178 0.000 2.073 59 R HA -0.164 4.176 4.340 0.000 0.000 0.234 59 R C 2.505 178.564 176.300 -0.402 0.000 1.134 59 R CA 1.905 57.872 56.100 -0.223 0.000 0.952 59 R CB -0.422 29.759 30.300 -0.199 0.000 0.850 59 R HN 0.397 nan 8.270 nan 0.000 0.433 60 C N 0.526 119.393 119.300 -0.723 0.000 2.413 60 C HA -0.117 4.344 4.460 0.000 0.000 0.276 60 C C 2.599 177.013 174.990 -0.961 0.000 1.236 60 C CA 0.662 59.000 59.018 -1.133 0.000 1.735 60 C CB -0.943 25.627 27.740 -1.949 0.000 2.031 60 C HN 0.472 nan 8.230 nan 0.000 0.474 61 L N 0.899 121.767 121.223 -0.591 0.000 2.005 61 L HA -0.133 4.207 4.340 0.000 0.000 0.207 61 L C 2.913 179.773 176.870 -0.017 0.000 1.072 61 L CA 1.661 56.388 54.840 -0.188 0.000 0.744 61 L CB -0.841 41.244 42.059 0.043 0.000 0.895 61 L HN 0.331 nan 8.230 nan 0.000 0.433 62 A N -0.343 122.462 122.820 -0.025 0.000 1.883 62 A HA -0.269 4.051 4.320 0.000 0.000 0.217 62 A C 2.216 179.786 177.584 -0.023 0.000 1.186 62 A CA 1.770 53.832 52.037 0.041 0.000 0.624 62 A CB -0.575 18.426 19.000 0.000 0.000 0.822 62 A HN 0.507 nan 8.150 nan 0.000 0.444 63 Q N -0.924 118.796 119.800 -0.132 0.000 2.050 63 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 63 Q C 2.234 178.114 176.000 -0.199 0.000 0.980 63 Q CA 1.935 57.657 55.803 -0.137 0.000 0.840 63 Q CB -0.596 28.049 28.738 -0.155 0.000 0.898 63 Q HN 0.670 nan 8.270 nan 0.000 0.424 64 T N 1.003 115.356 114.554 -0.335 0.000 2.652 64 T HA -0.166 4.184 4.350 0.000 0.000 0.267 64 T C 1.489 175.762 174.700 -0.712 0.000 1.039 64 T CA 1.458 63.176 62.100 -0.636 0.000 1.153 64 T CB -0.448 67.958 68.868 -0.769 0.000 0.863 64 T HN 0.209 nan 8.240 nan 0.000 0.428 65 F N 1.369 121.072 119.950 -0.411 0.000 2.293 65 F HA 0.077 4.605 4.527 0.000 0.000 0.300 65 F C 2.572 178.151 175.800 -0.368 0.000 1.086 65 F CA 0.507 58.218 58.000 -0.481 0.000 1.375 65 F CB -0.378 38.385 39.000 -0.395 0.000 1.045 65 F HN 0.127 nan 8.300 nan 0.000 0.516 66 A N -0.157 122.642 122.820 -0.034 0.000 2.172 66 A HA -0.141 4.179 4.320 0.000 0.000 0.216 66 A C 2.131 179.701 177.584 -0.023 0.000 1.154 66 A CA 1.690 53.734 52.037 0.011 0.000 0.701 66 A CB -1.252 17.756 19.000 0.013 0.000 0.789 66 A HN 0.405 nan 8.150 nan 0.000 0.465 67 T N -4.421 110.076 114.554 -0.095 0.000 3.085 67 T HA 0.325 4.675 4.350 0.000 0.000 0.263 67 T C 1.590 176.277 174.700 -0.021 0.000 1.127 67 T CA 1.134 63.210 62.100 -0.040 0.000 1.103 67 T CB -0.254 68.599 68.868 -0.025 0.000 0.921 67 T HN 1.569 nan 8.240 nan 0.000 0.510 68 G N 1.427 110.191 108.800 -0.061 0.000 2.189 68 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 68 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 68 G C 0.689 175.580 174.900 -0.016 0.000 0.975 68 G CA 0.585 45.674 45.100 -0.018 0.000 0.644 68 G HN 0.607 nan 8.290 nan 0.000 0.537 69 E N -0.751 119.426 120.200 -0.039 0.000 2.299 69 E HA 0.178 4.528 4.350 0.000 0.000 0.193 69 E C 0.756 177.337 176.600 -0.032 0.000 0.998 69 E CA 0.594 57.021 56.400 0.045 0.000 0.851 69 E CB 0.397 30.212 29.700 0.191 0.000 0.795 69 E HN 0.366 nan 8.360 nan 0.000 0.492 70 V N 2.571 122.343 119.914 -0.237 0.000 2.284 70 V HA 0.146 4.266 4.120 0.000 0.000 0.260 70 V C -0.158 176.030 176.094 0.156 0.000 1.084 70 V CA -0.303 61.917 62.300 -0.134 0.000 0.894 70 V CB 0.184 31.717 31.823 -0.485 0.000 1.119 70 V HN 0.128 nan 8.190 nan 0.000 0.484 71 S N 2.599 118.415 115.700 0.194 0.000 2.638 71 S HA 1.030 5.501 4.470 0.000 0.000 0.274 71 S C -0.215 174.268 174.600 -0.196 0.000 1.157 71 S CA -0.128 57.973 58.200 -0.165 0.000 0.826 71 S CB 2.629 65.769 63.200 -0.100 0.000 1.139 71 S HN 1.203 nan 8.310 nan 0.000 0.474 72 G N 0.415 108.866 108.800 -0.582 0.000 2.404 72 G HA2 0.344 4.304 3.960 0.000 0.000 0.253 72 G HA3 0.344 4.304 3.960 0.000 0.000 0.253 72 G C -0.377 174.380 174.900 -0.238 0.000 1.253 72 G CA -0.123 44.857 45.100 -0.199 0.000 0.917 72 G HN 0.776 nan 8.290 nan 0.000 0.480 73 R N -0.826 119.720 120.500 0.076 0.000 2.225 73 R HA 0.319 4.659 4.340 0.000 0.000 0.194 73 R C 0.865 177.339 176.300 0.289 0.000 0.949 73 R CA 1.428 57.596 56.100 0.114 0.000 1.088 73 R CB 0.394 30.737 30.300 0.072 0.000 1.106 73 R HN 0.778 nan 8.270 nan 0.000 0.566 74 T N -1.093 113.675 114.554 0.356 0.000 2.885 74 T HA 0.598 4.948 4.350 0.000 0.000 0.285 74 T C -0.650 174.154 174.700 0.174 0.000 1.019 74 T CA -0.743 61.508 62.100 0.251 0.000 1.010 74 T CB 2.100 71.040 68.868 0.120 0.000 1.022 74 T HN 0.091 nan 8.240 nan 0.000 0.466 75 L N 2.281 123.479 121.223 -0.043 0.000 2.434 75 L HA 0.766 5.106 4.340 0.000 0.000 0.260 75 L C -1.780 174.996 176.870 -0.157 0.000 0.983 75 L CA -1.261 53.403 54.840 -0.292 0.000 0.820 75 L CB 1.870 43.493 42.059 -0.727 0.000 1.361 75 L HN 0.793 nan 8.230 nan 0.000 0.410 76 I N 2.470 122.953 120.570 -0.146 0.000 2.498 76 I HA 0.320 4.490 4.170 0.000 0.000 0.290 76 I C -1.374 174.678 176.117 -0.109 0.000 1.032 76 I CA -0.535 60.706 61.300 -0.098 0.000 1.073 76 I CB 2.016 39.980 38.000 -0.061 0.000 1.251 76 I HN 0.499 nan 8.210 nan 0.000 0.426 77 D N 7.149 127.485 120.400 -0.108 0.000 2.329 77 D HA 0.336 4.976 4.640 0.000 0.000 0.232 77 D C -0.505 175.735 176.300 -0.100 0.000 1.088 77 D CA -0.351 53.578 54.000 -0.118 0.000 0.835 77 D CB 0.927 41.641 40.800 -0.144 0.000 1.078 77 D HN 0.148 nan 8.370 nan 0.000 0.495 78 I N 3.472 123.985 120.570 -0.094 0.000 2.352 78 I HA 0.290 4.461 4.170 0.000 0.000 0.290 78 I C 1.459 177.520 176.117 -0.093 0.000 1.036 78 I CA -0.350 60.899 61.300 -0.085 0.000 1.336 78 I CB 0.242 38.194 38.000 -0.079 0.000 1.407 78 I HN 0.776 nan 8.210 nan 0.000 0.497 79 G N 4.769 113.511 108.800 -0.096 0.000 2.350 79 G HA2 -0.265 3.696 3.960 0.000 0.000 0.298 79 G HA3 -0.265 3.696 3.960 0.000 0.000 0.298 79 G C 0.888 175.729 174.900 -0.099 0.000 1.037 79 G CA 0.475 45.508 45.100 -0.112 0.000 1.074 79 G HN 0.659 nan 8.290 nan 0.000 0.511 80 S N -0.273 115.365 115.700 -0.102 0.000 2.442 80 S HA 0.228 4.699 4.470 0.000 0.000 0.236 80 S C 2.480 177.030 174.600 -0.084 0.000 1.007 80 S CA 1.309 59.440 58.200 -0.115 0.000 0.965 80 S CB -0.355 62.768 63.200 -0.127 0.000 0.773 80 S HN 2.410 nan 8.310 nan 0.000 0.504 81 G N 2.264 111.012 108.800 -0.087 0.000 2.566 81 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 81 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 81 G C -2.430 172.476 174.900 0.010 0.000 1.225 81 G CA 0.195 45.253 45.100 -0.071 0.000 0.966 81 G HN 0.377 nan 8.290 nan 0.000 0.560 82 P HA 0.265 nan 4.420 nan 0.000 0.270 82 P C 0.130 177.507 177.300 0.130 0.000 1.754 82 P CA 0.966 64.148 63.100 0.137 0.000 1.202 82 P CB 0.266 32.092 31.700 0.210 0.000 1.592 83 T N -2.961 111.572 114.554 -0.034 0.000 2.932 83 T HA 0.498 4.848 4.350 0.000 0.000 0.289 83 T C 0.789 175.019 174.700 -0.784 0.000 1.039 83 T CA -0.559 61.334 62.100 -0.345 0.000 1.024 83 T CB 1.963 70.677 68.868 -0.255 0.000 1.090 83 T HN -0.149 nan 8.240 nan 0.000 0.496 84 V N -0.967 118.030 119.914 -1.529 0.000 3.485 84 V HA 0.206 4.327 4.120 0.000 0.000 0.280 84 V C 1.863 177.304 176.094 -1.088 0.000 1.495 84 V CA 0.374 61.927 62.300 -1.245 0.000 1.018 84 V CB -1.653 29.276 31.823 -1.490 0.000 0.818 84 V HN 0.943 nan 8.190 nan 0.000 0.436 85 Y N 3.174 122.776 120.300 -1.162 0.000 2.298 85 Y HA -0.206 4.345 4.550 0.000 0.000 0.287 85 Y C 2.273 178.026 175.900 -0.245 0.000 1.164 85 Y CA 1.962 59.743 58.100 -0.532 0.000 1.229 85 Y CB -0.830 37.452 38.460 -0.297 0.000 0.977 85 Y HN 0.464 nan 8.280 nan 0.000 0.538 86 Q N 1.091 120.127 119.800 -1.273 0.000 2.515 86 Q HA 0.000 4.341 4.340 0.000 0.000 0.212 86 Q C 1.033 176.829 176.000 -0.340 0.000 0.970 86 Q CA 1.127 56.492 55.803 -0.730 0.000 0.941 86 Q CB -0.297 27.971 28.738 -0.782 0.000 0.998 86 Q HN 0.743 nan 8.270 nan 0.000 0.518 87 L N -0.272 120.745 121.223 -0.343 0.000 2.966 87 L HA 0.201 4.541 4.340 0.000 0.000 0.262 87 L C 1.830 178.592 176.870 -0.179 0.000 1.165 87 L CA -0.148 54.553 54.840 -0.233 0.000 0.978 87 L CB 0.102 42.017 42.059 -0.240 0.000 1.337 87 L HN 0.031 nan 8.230 nan 0.000 0.563 88 L N -0.268 120.871 121.223 -0.139 0.000 2.013 88 L HA -0.211 4.130 4.340 0.000 0.000 0.212 88 L C 2.440 179.273 176.870 -0.062 0.000 1.073 88 L CA 1.523 56.331 54.840 -0.053 0.000 0.753 88 L CB -0.429 41.649 42.059 0.032 0.000 0.890 88 L HN 0.211 nan 8.230 nan 0.000 0.432 89 S N -0.823 114.830 115.700 -0.079 0.000 2.446 89 S HA 0.064 4.534 4.470 0.000 0.000 0.225 89 S C 2.077 176.405 174.600 -0.453 0.000 1.016 89 S CA 0.727 58.857 58.200 -0.115 0.000 0.943 89 S CB 0.086 63.319 63.200 0.055 0.000 0.786 89 S HN 0.448 nan 8.310 nan 0.000 0.508 90 A N 1.292 123.698 122.820 -0.691 0.000 1.897 90 A HA -0.130 4.191 4.320 0.000 0.000 0.215 90 A C 2.466 179.847 177.584 -0.339 0.000 1.181 90 A CA 1.450 52.848 52.037 -1.065 0.000 0.620 90 A CB -1.475 17.158 19.000 -0.613 0.000 0.821 90 A HN 0.791 nan 8.150 nan 0.000 0.443 91 C N 0.307 119.492 119.300 -0.191 0.000 2.397 91 C HA -0.105 4.355 4.460 0.000 0.000 0.286 91 C C 2.637 177.584 174.990 -0.071 0.000 1.308 91 C CA 1.158 60.133 59.018 -0.071 0.000 1.805 91 C CB -1.984 25.727 27.740 -0.048 0.000 1.952 91 C HN 0.700 nan 8.230 nan 0.000 0.518 92 S N -1.375 114.221 115.700 -0.174 0.000 2.593 92 S HA 0.077 4.547 4.470 0.000 0.000 0.217 92 S C 1.203 175.530 174.600 -0.455 0.000 0.966 92 S CA 0.383 58.411 58.200 -0.287 0.000 0.914 92 S CB -0.848 62.145 63.200 -0.344 0.000 0.776 92 S HN 0.865 nan 8.310 nan 0.000 0.523 93 H N -0.371 118.647 119.070 -0.087 0.000 2.893 93 H HA 0.413 4.969 4.556 0.000 0.000 0.270 93 H C -1.071 173.993 175.328 -0.440 0.000 1.095 93 H CA -0.113 55.826 56.048 -0.183 0.000 1.186 93 H CB 0.436 30.142 29.762 -0.093 0.000 1.562 93 H HN 0.405 nan 8.280 nan 0.000 0.536 94 F N 1.192 121.151 119.950 0.015 0.000 2.585 94 F HA 0.144 4.671 4.527 0.000 0.000 0.319 94 F C 1.147 176.941 175.800 -0.011 0.000 1.165 94 F CA -0.951 57.061 58.000 0.021 0.000 0.949 94 F CB 1.620 40.641 39.000 0.034 0.000 1.218 94 F HN -0.017 nan 8.300 nan 0.000 0.453 95 E N -0.226 120.044 120.200 0.116 0.000 2.285 95 E HA -0.082 4.268 4.350 0.000 0.000 0.194 95 E C -0.340 176.306 176.600 0.075 0.000 0.997 95 E CA 0.734 57.173 56.400 0.064 0.000 0.845 95 E CB 0.290 30.006 29.700 0.025 0.000 0.782 95 E HN 0.558 nan 8.360 nan 0.000 0.491 96 D N 0.664 121.131 120.400 0.113 0.000 2.461 96 D HA 0.315 4.955 4.640 0.000 0.000 0.240 96 D C -1.146 175.197 176.300 0.073 0.000 1.094 96 D CA -0.422 53.625 54.000 0.079 0.000 0.868 96 D CB 0.771 41.614 40.800 0.071 0.000 1.062 96 D HN 0.071 nan 8.370 nan 0.000 0.530 97 I N 2.859 123.451 120.570 0.038 0.000 2.404 97 I HA 0.335 4.506 4.170 0.000 0.000 0.293 97 I C -0.194 175.915 176.117 -0.014 0.000 0.992 97 I CA -0.646 60.653 61.300 -0.002 0.000 1.149 97 I CB 2.195 40.187 38.000 -0.014 0.000 1.315 97 I HN 0.260 nan 8.210 nan 0.000 0.446 98 T N 6.936 121.469 114.554 -0.035 0.000 2.786 98 T HA 0.542 4.892 4.350 0.000 0.000 0.283 98 T C -0.185 174.484 174.700 -0.051 0.000 0.992 98 T CA -0.560 61.520 62.100 -0.033 0.000 0.954 98 T CB 1.103 69.954 68.868 -0.028 0.000 0.934 98 T HN 0.376 nan 8.240 nan 0.000 0.440 99 M N 2.906 122.479 119.600 -0.044 0.000 2.478 99 M HA 0.603 5.084 4.480 0.000 0.000 0.327 99 M C 0.457 176.727 176.300 -0.050 0.000 1.187 99 M CA -0.651 54.613 55.300 -0.059 0.000 1.022 99 M CB 1.941 34.508 32.600 -0.055 0.000 1.629 99 M HN 0.791 nan 8.290 nan 0.000 0.461 100 T N -1.635 112.882 114.554 -0.062 0.000 2.812 100 T HA 0.795 5.145 4.350 0.000 0.000 0.294 100 T C -1.667 172.996 174.700 -0.062 0.000 1.159 100 T CA -0.796 61.272 62.100 -0.054 0.000 1.008 100 T CB 2.555 71.393 68.868 -0.051 0.000 1.289 100 T HN 0.741 nan 8.240 nan 0.000 0.514 101 D N -1.409 118.958 120.400 -0.054 0.000 2.820 101 D HA 0.235 4.876 4.640 0.000 0.000 0.244 101 D C -0.286 175.997 176.300 -0.028 0.000 1.106 101 D CA -0.602 53.361 54.000 -0.060 0.000 0.741 101 D CB 0.835 41.585 40.800 -0.083 0.000 2.042 101 D HN 0.405 nan 8.370 nan 0.000 0.459 102 F N 2.448 122.273 119.950 -0.208 0.000 2.102 102 F HA 0.217 4.744 4.527 0.000 0.000 0.298 102 F C 0.421 176.136 175.800 -0.142 0.000 1.105 102 F CA 1.159 59.044 58.000 -0.191 0.000 1.239 102 F CB 0.110 38.941 39.000 -0.281 0.000 0.991 102 F HN 0.355 nan 8.300 nan 0.000 0.474 103 L N 1.364 122.533 121.223 -0.090 0.000 2.319 103 L HA 0.115 4.455 4.340 0.000 0.000 0.280 103 L C 1.507 178.325 176.870 -0.086 0.000 1.099 103 L CA -0.185 54.587 54.840 -0.114 0.000 0.828 103 L CB 1.125 43.160 42.059 -0.039 0.000 1.150 103 L HN 0.116 nan 8.230 nan 0.000 0.442 104 E N 3.335 123.480 120.200 -0.092 0.000 2.097 104 E HA -0.216 4.135 4.350 0.000 0.000 0.196 104 E C 1.648 178.252 176.600 0.007 0.000 1.000 104 E CA 2.100 58.471 56.400 -0.048 0.000 0.804 104 E CB -0.035 29.638 29.700 -0.046 0.000 0.740 104 E HN 0.571 nan 8.360 nan 0.000 0.454 105 V N -0.389 119.550 119.914 0.040 0.000 2.469 105 V HA -0.247 3.873 4.120 0.000 0.000 0.251 105 V C 1.903 178.061 176.094 0.107 0.000 1.064 105 V CA 2.142 64.496 62.300 0.089 0.000 1.066 105 V CB -0.793 31.113 31.823 0.138 0.000 0.667 105 V HN 0.205 nan 8.190 nan 0.000 0.461 106 N N 0.837 119.588 118.700 0.086 0.000 2.207 106 N HA -0.023 4.717 4.740 0.000 0.000 0.182 106 N C 2.028 177.576 175.510 0.063 0.000 1.020 106 N CA 1.551 54.654 53.050 0.089 0.000 0.858 106 N CB -0.381 38.121 38.487 0.025 0.000 0.991 106 N HN 0.544 nan 8.380 nan 0.000 0.427 107 R N 1.022 121.539 120.500 0.028 0.000 2.127 107 R HA -0.067 4.273 4.340 0.000 0.000 0.238 107 R C 1.948 178.281 176.300 0.054 0.000 1.134 107 R CA 1.035 57.150 56.100 0.025 0.000 0.975 107 R CB -0.147 30.152 30.300 -0.003 0.000 0.865 107 R HN 0.459 nan 8.270 nan 0.000 0.447 108 Q N -0.007 119.830 119.800 0.062 0.000 2.172 108 Q HA -0.151 4.190 4.340 0.000 0.000 0.200 108 Q C 1.794 177.861 176.000 0.112 0.000 0.964 108 Q CA 0.925 56.774 55.803 0.076 0.000 0.855 108 Q CB 0.065 28.844 28.738 0.068 0.000 0.918 108 Q HN 0.199 nan 8.270 nan 0.000 0.444 109 E N 1.264 121.543 120.200 0.132 0.000 2.150 109 E HA -0.105 4.245 4.350 0.000 0.000 0.193 109 E C 1.772 178.506 176.600 0.222 0.000 0.985 109 E CA 0.764 57.270 56.400 0.178 0.000 0.814 109 E CB -0.098 29.712 29.700 0.184 0.000 0.752 109 E HN 0.268 nan 8.360 nan 0.000 0.466 110 L N -0.688 120.643 121.223 0.181 0.000 2.027 110 L HA -0.032 4.308 4.340 0.000 0.000 0.206 110 L C 2.470 179.483 176.870 0.238 0.000 1.074 110 L CA 1.207 56.171 54.840 0.206 0.000 0.745 110 L CB -0.879 41.248 42.059 0.112 0.000 0.898 110 L HN 0.319 nan 8.230 nan 0.000 0.433 111 G N -0.282 108.611 108.800 0.156 0.000 2.476 111 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 111 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 111 G C 1.727 176.709 174.900 0.136 0.000 1.164 111 G CA 0.597 45.770 45.100 0.121 0.000 0.768 111 G HN 0.248 nan 8.290 nan 0.000 0.560 112 R N -1.281 119.317 120.500 0.163 0.000 2.117 112 R HA -0.155 4.185 4.340 0.000 0.000 0.243 112 R C 2.255 178.676 176.300 0.202 0.000 1.143 112 R CA 1.590 57.787 56.100 0.163 0.000 0.968 112 R CB -0.330 30.079 30.300 0.182 0.000 0.863 112 R HN 0.603 nan 8.270 nan 0.000 0.444 113 W N 0.657 122.041 121.300 0.139 0.000 2.481 113 W HA 0.017 4.678 4.660 0.001 0.000 0.293 113 W C 1.590 178.179 176.519 0.118 0.000 1.201 113 W CA 0.680 58.127 57.345 0.170 0.000 1.328 113 W CB -0.210 29.408 29.460 0.265 0.000 1.112 113 W HN -0.082 nan 8.180 nan 0.000 0.546 114 L N 0.566 121.891 121.223 0.170 0.000 2.046 114 L HA -0.234 4.107 4.340 0.000 0.000 0.208 114 L C 2.147 178.928 176.870 -0.148 0.000 1.077 114 L CA 1.134 55.960 54.840 -0.022 0.000 0.747 114 L CB -0.756 41.375 42.059 0.121 0.000 0.896 114 L HN -0.004 nan 8.230 nan 0.000 0.432 115 Q N 0.032 119.791 119.800 -0.068 0.000 2.320 115 Q HA 0.002 4.343 4.340 0.000 0.000 0.201 115 Q C 0.065 176.007 176.000 -0.096 0.000 0.910 115 Q CA 0.071 55.833 55.803 -0.068 0.000 0.946 115 Q CB 0.204 28.934 28.738 -0.015 0.000 1.062 115 Q HN 0.457 nan 8.270 nan 0.000 0.503 116 E N 0.572 120.668 120.200 -0.173 0.000 2.660 116 E HA -0.232 4.118 4.350 0.000 0.000 0.260 116 E C -0.607 175.962 176.600 -0.052 0.000 1.122 116 E CA 0.530 56.834 56.400 -0.159 0.000 0.755 116 E CB -1.051 28.552 29.700 -0.161 0.000 1.345 116 E HN 0.517 nan 8.360 nan 0.000 0.421 117 E N 0.302 120.497 120.200 -0.010 0.000 2.391 117 E HA 0.157 4.507 4.350 0.000 0.000 0.255 117 E C -2.195 174.431 176.600 0.043 0.000 1.187 117 E CA -1.498 54.915 56.400 0.022 0.000 0.941 117 E CB 0.346 30.070 29.700 0.040 0.000 1.010 117 E HN -0.042 nan 8.360 nan 0.000 0.458 118 P HA 0.070 nan 4.420 nan 0.000 0.271 118 P C 0.106 177.448 177.300 0.070 0.000 1.218 118 P CA 0.545 63.675 63.100 0.049 0.000 0.780 118 P CB 0.605 32.327 31.700 0.038 0.000 0.901 119 G N 0.963 109.806 108.800 0.072 0.000 2.155 119 G HA2 -0.173 3.787 3.960 0.000 0.000 0.257 119 G HA3 -0.173 3.787 3.960 0.000 0.000 0.257 119 G C 0.467 175.449 174.900 0.136 0.000 0.983 119 G CA 0.031 45.184 45.100 0.089 0.000 0.676 119 G HN 0.838 nan 8.290 nan 0.000 0.528 120 A N -0.431 122.487 122.820 0.163 0.000 2.386 120 A HA 0.628 4.948 4.320 0.000 0.000 0.248 120 A C 0.231 177.983 177.584 0.280 0.000 1.082 120 A CA -0.113 52.089 52.037 0.275 0.000 0.789 120 A CB 0.366 19.560 19.000 0.322 0.000 1.025 120 A HN 1.310 nan 8.150 nan 0.000 0.490 121 F N 1.712 121.768 119.950 0.177 0.000 2.471 121 F HA 0.262 4.789 4.527 0.000 0.000 0.353 121 F C 0.620 176.382 175.800 -0.063 0.000 1.113 121 F CA -0.083 57.881 58.000 -0.059 0.000 1.262 121 F CB 0.510 39.355 39.000 -0.258 0.000 1.146 121 F HN 0.629 nan 8.300 nan 0.000 0.578 122 N N 5.152 123.294 118.700 -0.930 0.000 2.420 122 N HA 0.098 4.838 4.740 0.000 0.000 0.249 122 N C -0.698 174.417 175.510 -0.658 0.000 1.033 122 N CA -0.343 52.398 53.050 -0.514 0.000 0.944 122 N CB 0.153 38.406 38.487 -0.391 0.000 1.113 122 N HN 0.665 nan 8.380 nan 0.000 0.502 123 W N 1.807 123.090 121.300 -0.029 0.000 3.220 123 W HA 0.128 4.788 4.660 0.000 0.000 0.328 123 W C 2.074 178.661 176.519 0.113 0.000 1.205 123 W CA -0.197 57.149 57.345 0.003 0.000 1.773 123 W CB 0.002 29.333 29.460 -0.215 0.000 1.086 123 W HN 0.643 nan 8.180 nan 0.000 0.622 124 S N 0.544 116.343 115.700 0.166 0.000 2.380 124 S HA -0.321 4.149 4.470 0.000 0.000 0.229 124 S C 1.861 176.331 174.600 -0.217 0.000 1.043 124 S CA 1.452 59.538 58.200 -0.192 0.000 1.038 124 S CB -0.492 62.306 63.200 -0.669 0.000 0.872 124 S HN 0.117 nan 8.310 nan 0.000 0.456 125 M N 0.278 119.837 119.600 -0.068 0.000 2.108 125 M HA -0.044 4.436 4.480 0.000 0.000 0.261 125 M C 2.129 178.464 176.300 0.058 0.000 1.066 125 M CA 1.496 56.759 55.300 -0.061 0.000 1.107 125 M CB -1.563 30.996 32.600 -0.067 0.000 1.356 125 M HN 0.376 nan 8.290 nan 0.000 0.406 126 Y N 0.571 120.946 120.300 0.125 0.000 2.242 126 Y HA -0.100 4.450 4.550 0.001 0.000 0.291 126 Y C 2.824 178.843 175.900 0.199 0.000 1.137 126 Y CA 1.390 59.620 58.100 0.216 0.000 1.181 126 Y CB -1.026 37.656 38.460 0.370 0.000 0.989 126 Y HN 0.245 nan 8.280 nan 0.000 0.527 127 S N -0.040 115.871 115.700 0.352 0.000 2.348 127 S HA -0.259 4.211 4.470 0.000 0.000 0.221 127 S C 1.899 176.659 174.600 0.266 0.000 1.033 127 S CA 1.602 59.992 58.200 0.317 0.000 1.010 127 S CB -0.485 62.977 63.200 0.437 0.000 0.891 127 S HN 0.533 nan 8.310 nan 0.000 0.442 128 Q N -0.037 119.859 119.800 0.161 0.000 2.096 128 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 128 Q C 2.069 178.139 176.000 0.117 0.000 0.982 128 Q CA 1.715 57.594 55.803 0.126 0.000 0.850 128 Q CB -0.279 28.412 28.738 -0.078 0.000 0.901 128 Q HN 0.620 nan 8.270 nan 0.000 0.422 129 H N 0.088 119.177 119.070 0.033 0.000 2.395 129 H HA 0.032 4.588 4.556 0.000 0.000 0.299 129 H C 1.904 177.260 175.328 0.046 0.000 1.070 129 H CA 1.348 57.404 56.048 0.014 0.000 1.356 129 H CB -0.007 29.728 29.762 -0.044 0.000 1.401 129 H HN 0.295 nan 8.280 nan 0.000 0.524 130 A N -0.406 122.504 122.820 0.151 0.000 1.902 130 A HA -0.189 4.132 4.320 0.000 0.000 0.217 130 A C 2.642 180.254 177.584 0.048 0.000 1.181 130 A CA 1.512 53.612 52.037 0.105 0.000 0.623 130 A CB -1.172 17.914 19.000 0.144 0.000 0.818 130 A HN 0.617 nan 8.150 nan 0.000 0.443 131 C N -1.424 117.922 119.300 0.077 0.000 2.429 131 C HA -0.051 4.410 4.460 0.000 0.000 0.277 131 C C 2.520 177.511 174.990 0.002 0.000 1.262 131 C CA 1.035 60.089 59.018 0.060 0.000 1.733 131 C CB -1.472 26.340 27.740 0.119 0.000 2.010 131 C HN 0.656 nan 8.230 nan 0.000 0.483 132 L N 0.988 122.183 121.223 -0.046 0.000 1.989 132 L HA -0.119 4.221 4.340 0.000 0.000 0.211 132 L C 2.258 179.045 176.870 -0.138 0.000 1.071 132 L CA 1.940 56.712 54.840 -0.113 0.000 0.749 132 L CB -0.595 41.331 42.059 -0.222 0.000 0.890 132 L HN 0.325 nan 8.230 nan 0.000 0.431 133 I N -0.927 119.529 120.570 -0.190 0.000 2.315 133 I HA -0.271 3.899 4.170 0.000 0.000 0.248 133 I C 2.271 178.356 176.117 -0.054 0.000 1.117 133 I CA 1.273 62.495 61.300 -0.130 0.000 1.404 133 I CB -0.381 37.554 38.000 -0.107 0.000 1.071 133 I HN 0.360 nan 8.210 nan 0.000 0.419 134 E N 0.746 120.929 120.200 -0.027 0.000 2.204 134 E HA -0.078 4.272 4.350 0.000 0.000 0.194 134 E C 1.389 177.987 176.600 -0.002 0.000 0.989 134 E CA 0.612 57.013 56.400 0.000 0.000 0.824 134 E CB -0.126 29.584 29.700 0.018 0.000 0.756 134 E HN 0.590 nan 8.360 nan 0.000 0.477 135 G N 1.807 110.600 108.800 -0.012 0.000 2.305 135 G HA2 -0.335 3.625 3.960 0.000 0.000 0.287 135 G HA3 -0.335 3.625 3.960 0.000 0.000 0.287 135 G C 0.420 175.320 174.900 0.000 0.000 1.036 135 G CA 0.852 45.948 45.100 -0.007 0.000 0.887 135 G HN 0.251 nan 8.290 nan 0.000 0.505 136 K N -0.459 119.942 120.400 0.002 0.000 2.414 136 K HA 0.410 4.730 4.320 0.000 0.000 0.204 136 K C 1.776 178.376 176.600 0.000 0.000 1.026 136 K CA 0.098 56.385 56.287 0.000 0.000 1.108 136 K CB 0.566 33.063 32.500 -0.004 0.000 0.855 136 K HN 1.160 nan 8.250 nan 0.000 0.517 137 G N 2.568 111.371 108.800 0.005 0.000 2.187 137 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 137 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 137 G C -0.126 174.780 174.900 0.010 0.000 1.000 137 G CA 0.611 45.716 45.100 0.008 0.000 0.718 137 G HN 0.511 nan 8.290 nan 0.000 0.519 138 E N 0.080 120.288 120.200 0.013 0.000 2.354 138 E HA 0.418 4.769 4.350 0.000 0.000 0.269 138 E C 1.298 177.919 176.600 0.035 0.000 1.036 138 E CA -0.378 56.030 56.400 0.012 0.000 0.876 138 E CB 0.419 30.126 29.700 0.011 0.000 1.009 138 E HN 0.682 nan 8.360 nan 0.000 0.416 139 C N 5.396 124.698 119.300 0.004 0.000 2.466 139 C HA 0.331 4.791 4.460 0.000 0.000 0.379 139 C C 1.803 176.803 174.990 0.016 0.000 1.251 139 C CA -0.754 58.258 59.018 -0.011 0.000 2.263 139 C CB -0.312 27.358 27.740 -0.118 0.000 2.511 139 C HN 1.074 nan 8.230 nan 0.000 0.573 140 W N 1.813 123.144 121.300 0.052 0.000 2.392 140 W HA -0.077 4.583 4.660 0.000 0.000 0.279 140 W C 1.356 177.929 176.519 0.091 0.000 1.225 140 W CA 1.272 58.666 57.345 0.082 0.000 1.233 140 W CB -1.076 28.448 29.460 0.106 0.000 1.122 140 W HN 0.790 nan 8.180 nan 0.000 0.561 141 Q N 1.212 120.626 119.800 -0.643 0.000 2.119 141 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 141 Q C 1.685 177.576 176.000 -0.181 0.000 0.972 141 Q CA 2.216 57.690 55.803 -0.548 0.000 0.847 141 Q CB -0.543 27.750 28.738 -0.741 0.000 0.903 141 Q HN 0.123 nan 8.270 nan 0.000 0.433 142 D N -0.052 120.262 120.400 -0.144 0.000 2.178 142 D HA -0.131 4.509 4.640 0.000 0.000 0.202 142 D C 1.617 177.916 176.300 -0.002 0.000 0.974 142 D CA 0.950 54.909 54.000 -0.068 0.000 0.841 142 D CB -0.001 40.760 40.800 -0.065 0.000 0.953 142 D HN 0.051 nan 8.370 nan 0.000 0.478 143 K N 1.304 121.738 120.400 0.056 0.000 2.001 143 K HA -0.086 4.235 4.320 0.000 0.000 0.208 143 K C 1.717 178.409 176.600 0.154 0.000 1.048 143 K CA 1.313 57.664 56.287 0.107 0.000 0.932 143 K CB -0.147 32.456 32.500 0.171 0.000 0.715 143 K HN 0.057 nan 8.250 nan 0.000 0.437 144 E N -0.016 120.328 120.200 0.240 0.000 2.153 144 E HA -0.181 4.169 4.350 0.000 0.000 0.194 144 E C 2.210 178.893 176.600 0.138 0.000 0.988 144 E CA 0.760 57.356 56.400 0.327 0.000 0.811 144 E CB -0.102 29.870 29.700 0.453 0.000 0.746 144 E HN 0.270 nan 8.360 nan 0.000 0.466 145 R N 1.129 121.657 120.500 0.046 0.000 2.073 145 R HA -0.193 4.147 4.340 0.000 0.000 0.234 145 R C 2.401 178.700 176.300 -0.002 0.000 1.134 145 R CA 1.702 57.792 56.100 -0.018 0.000 0.952 145 R CB -0.053 30.220 30.300 -0.046 0.000 0.850 145 R HN 0.155 nan 8.270 nan 0.000 0.433 146 Q N 0.206 120.015 119.800 0.015 0.000 2.079 146 Q HA -0.166 4.175 4.340 0.000 0.000 0.200 146 Q C 2.117 178.135 176.000 0.029 0.000 0.974 146 Q CA 1.292 57.100 55.803 0.008 0.000 0.840 146 Q CB -0.048 28.686 28.738 -0.008 0.000 0.898 146 Q HN 0.292 nan 8.270 nan 0.000 0.430 147 L N 0.913 122.181 121.223 0.074 0.000 2.017 147 L HA -0.158 4.182 4.340 0.000 0.000 0.208 147 L C 2.239 179.175 176.870 0.111 0.000 1.073 147 L CA 1.793 56.694 54.840 0.101 0.000 0.745 147 L CB -0.393 41.776 42.059 0.184 0.000 0.894 147 L HN 0.110 nan 8.230 nan 0.000 0.432 148 R N -0.598 119.965 120.500 0.106 0.000 2.105 148 R HA -0.153 4.187 4.340 0.000 0.000 0.239 148 R C 2.201 178.506 176.300 0.009 0.000 1.135 148 R CA 1.310 57.427 56.100 0.029 0.000 0.967 148 R CB -0.610 29.622 30.300 -0.112 0.000 0.861 148 R HN 0.571 nan 8.270 nan 0.000 0.442 149 A N 1.044 123.865 122.820 0.003 0.000 1.897 149 A HA -0.117 4.203 4.320 0.000 0.000 0.215 149 A C 1.972 179.560 177.584 0.007 0.000 1.181 149 A CA 1.003 53.037 52.037 -0.004 0.000 0.620 149 A CB -0.221 18.772 19.000 -0.012 0.000 0.821 149 A HN 0.207 nan 8.150 nan 0.000 0.443 150 R N -0.626 119.884 120.500 0.016 0.000 2.276 150 R HA 0.084 4.425 4.340 0.000 0.000 0.203 150 R C -0.259 176.055 176.300 0.024 0.000 1.017 150 R CA 0.191 56.305 56.100 0.022 0.000 1.010 150 R CB -0.126 30.190 30.300 0.027 0.000 0.900 150 R HN 0.277 nan 8.270 nan 0.000 0.469 151 V N 3.166 123.096 119.914 0.027 0.000 2.352 151 V HA 0.014 4.134 4.120 0.000 0.000 0.253 151 V C 0.865 176.970 176.094 0.018 0.000 1.083 151 V CA 0.304 62.618 62.300 0.023 0.000 0.993 151 V CB 0.930 32.779 31.823 0.044 0.000 1.111 151 V HN 0.118 nan 8.190 nan 0.000 0.490 152 K N 4.582 124.989 120.400 0.013 0.000 2.296 152 K HA 0.081 4.401 4.320 0.000 0.000 0.200 152 K C 0.777 177.381 176.600 0.007 0.000 1.048 152 K CA 0.680 56.973 56.287 0.009 0.000 0.966 152 K CB 0.085 32.591 32.500 0.010 0.000 0.754 152 K HN 0.788 nan 8.250 nan 0.000 0.466 153 R N -1.658 118.845 120.500 0.005 0.000 2.664 153 R HA 0.396 4.736 4.340 0.000 0.000 0.266 153 R C -1.421 174.878 176.300 -0.002 0.000 1.046 153 R CA -0.731 55.370 56.100 0.002 0.000 0.885 153 R CB 1.076 31.374 30.300 -0.002 0.000 1.254 153 R HN -0.241 nan 8.270 nan 0.000 0.465 154 V N 3.372 123.286 119.914 -0.001 0.000 2.305 154 V HA 0.342 4.462 4.120 0.000 0.000 0.275 154 V C -0.085 176.000 176.094 -0.014 0.000 1.020 154 V CA -0.620 61.677 62.300 -0.006 0.000 0.811 154 V CB 0.912 32.740 31.823 0.009 0.000 1.031 154 V HN 0.506 nan 8.190 nan 0.000 0.439 155 L N 6.755 127.964 121.223 -0.022 0.000 2.343 155 L HA 0.576 4.916 4.340 0.000 0.000 0.275 155 L C -2.054 174.795 176.870 -0.035 0.000 1.056 155 L CA -1.873 52.951 54.840 -0.027 0.000 0.804 155 L CB 1.981 44.026 42.059 -0.024 0.000 1.203 155 L HN 0.324 nan 8.230 nan 0.000 0.440 156 P HA 0.322 nan 4.420 nan 0.000 0.274 156 P C -0.902 176.380 177.300 -0.031 0.000 1.231 156 P CA -0.125 62.940 63.100 -0.058 0.000 0.790 156 P CB 2.239 33.889 31.700 -0.082 0.000 0.951 157 I N 0.351 120.919 120.570 -0.002 0.000 2.984 157 I HA 0.384 4.555 4.170 0.000 0.000 0.303 157 I C -2.025 174.167 176.117 0.125 0.000 1.381 157 I CA -0.648 60.669 61.300 0.028 0.000 0.988 157 I CB 2.769 40.763 38.000 -0.010 0.000 1.307 157 I HN 0.203 nan 8.210 nan 0.000 0.460 158 D N 4.643 125.090 120.400 0.077 0.000 2.375 158 D HA 0.209 4.850 4.640 0.000 0.000 0.241 158 D C 0.549 176.816 176.300 -0.055 0.000 1.361 158 D CA -0.328 53.699 54.000 0.045 0.000 0.995 158 D CB 1.936 42.842 40.800 0.175 0.000 1.312 158 D HN 0.366 nan 8.370 nan 0.000 0.576 159 V N 1.747 121.555 119.914 -0.177 0.000 3.186 159 V HA -0.087 4.033 4.120 0.000 0.000 0.270 159 V C 1.360 177.520 176.094 0.110 0.000 1.149 159 V CA 1.277 63.527 62.300 -0.083 0.000 1.160 159 V CB -1.186 30.540 31.823 -0.162 0.000 0.758 159 V HN 0.531 nan 8.190 nan 0.000 0.516 160 H N -0.722 118.399 119.070 0.085 0.000 2.551 160 H HA 0.199 4.755 4.556 0.000 0.000 0.266 160 H C 0.612 176.032 175.328 0.153 0.000 0.977 160 H CA -0.013 56.127 56.048 0.154 0.000 1.163 160 H CB 0.311 30.093 29.762 0.034 0.000 1.381 160 H HN 0.429 nan 8.280 nan 0.000 0.581 161 Q N 0.561 120.431 119.800 0.117 0.000 2.257 161 Q HA 0.106 4.447 4.340 0.000 0.000 0.255 161 Q C -1.839 173.913 176.000 -0.413 0.000 0.920 161 Q CA -2.430 53.319 55.803 -0.091 0.000 0.927 161 Q CB 1.443 30.166 28.738 -0.025 0.000 1.229 161 Q HN 0.127 nan 8.270 nan 0.000 0.433 162 P HA -0.166 nan 4.420 nan 0.000 0.218 162 P C -0.339 176.792 177.300 -0.282 0.000 1.146 162 P CA 1.485 64.207 63.100 -0.630 0.000 0.813 162 P CB 0.395 31.906 31.700 -0.314 0.000 0.778 163 Q N -1.675 118.019 119.800 -0.176 0.000 2.700 163 Q HA 0.194 4.535 4.340 0.000 0.000 0.249 163 Q C -2.030 173.934 176.000 -0.062 0.000 1.033 163 Q CA -1.871 53.880 55.803 -0.087 0.000 0.804 163 Q CB 1.109 29.812 28.738 -0.060 0.000 1.164 163 Q HN 0.087 nan 8.270 nan 0.000 0.500 164 P HA -0.268 nan 4.420 nan 0.000 0.219 164 P C 1.016 178.309 177.300 -0.012 0.000 1.161 164 P CA 1.216 64.304 63.100 -0.019 0.000 0.909 164 P CB 0.345 32.041 31.700 -0.008 0.000 0.793 165 L N -3.113 118.101 121.223 -0.016 0.000 2.127 165 L HA 0.244 4.584 4.340 0.000 0.000 0.203 165 L C 1.580 178.442 176.870 -0.014 0.000 1.080 165 L CA 1.996 56.828 54.840 -0.014 0.000 0.768 165 L CB -1.455 40.594 42.059 -0.016 0.000 0.924 165 L HN 0.178 nan 8.230 nan 0.000 0.444 166 G N -2.596 106.194 108.800 -0.017 0.000 2.265 166 G HA2 0.139 4.099 3.960 0.000 0.000 0.246 166 G HA3 0.139 4.099 3.960 0.000 0.000 0.246 166 G C 0.314 175.204 174.900 -0.017 0.000 1.299 166 G CA 0.167 45.258 45.100 -0.016 0.000 1.117 166 G HN 0.351 nan 8.290 nan 0.000 0.485 167 A N -0.484 122.328 122.820 -0.014 0.000 1.908 167 A HA 0.599 4.919 4.320 0.000 0.000 0.217 167 A C 2.072 179.649 177.584 -0.010 0.000 1.378 167 A CA 1.999 54.028 52.037 -0.012 0.000 0.613 167 A CB -0.829 18.164 19.000 -0.011 0.000 1.053 167 A HN 2.263 nan 8.150 nan 0.000 0.484 168 G N 1.546 110.340 108.800 -0.009 0.000 3.209 168 G HA2 0.400 4.360 3.960 0.000 0.000 0.274 168 G HA3 0.400 4.360 3.960 0.000 0.000 0.274 168 G C 0.210 175.105 174.900 -0.008 0.000 0.850 168 G CA 0.490 45.586 45.100 -0.008 0.000 1.907 168 G HN 0.669 nan 8.290 nan 0.000 0.591 169 S N 1.639 117.334 115.700 -0.009 0.000 2.481 169 S HA 0.307 4.777 4.470 0.000 0.000 0.276 169 S C -1.387 173.209 174.600 -0.006 0.000 1.247 169 S CA -1.111 57.084 58.200 -0.009 0.000 1.053 169 S CB 1.961 65.155 63.200 -0.010 0.000 0.925 169 S HN 0.132 nan 8.310 nan 0.000 0.491 170 P HA 0.121 nan 4.420 nan 0.000 0.231 170 P C 0.133 177.432 177.300 -0.002 0.000 1.158 170 P CA 0.670 63.768 63.100 -0.004 0.000 0.763 170 P CB -0.062 31.635 31.700 -0.005 0.000 0.805 171 A N 0.706 123.524 122.820 -0.004 0.000 2.328 171 A HA 0.457 4.777 4.320 0.000 0.000 0.284 171 A C -2.361 175.225 177.584 0.003 0.000 1.160 171 A CA -1.615 50.421 52.037 -0.002 0.000 0.818 171 A CB -0.352 18.644 19.000 -0.008 0.000 1.087 171 A HN -0.022 nan 8.150 nan 0.000 0.504 172 P HA 0.321 nan 4.420 nan 0.000 0.267 172 P C -0.996 176.314 177.300 0.015 0.000 1.209 172 P CA 0.531 63.641 63.100 0.016 0.000 0.763 172 P CB 0.338 32.054 31.700 0.027 0.000 0.816 173 L N 5.076 126.306 121.223 0.012 0.000 2.401 173 L HA 0.556 4.896 4.340 0.000 0.000 0.266 173 L C -1.906 174.971 176.870 0.011 0.000 0.991 173 L CA -1.956 52.890 54.840 0.010 0.000 0.818 173 L CB 2.088 44.148 42.059 0.003 0.000 1.321 173 L HN 0.305 nan 8.230 nan 0.000 0.413 174 P HA 0.383 nan 4.420 nan 0.000 0.278 174 P C -0.723 176.594 177.300 0.027 0.000 1.238 174 P CA -0.437 62.671 63.100 0.013 0.000 0.794 174 P CB 1.516 33.220 31.700 0.006 0.000 0.955 175 A N 1.950 124.786 122.820 0.027 0.000 2.425 175 A HA 0.069 4.389 4.320 0.000 0.000 0.242 175 A C 1.070 178.697 177.584 0.072 0.000 1.077 175 A CA -0.133 51.928 52.037 0.041 0.000 0.781 175 A CB -0.068 18.938 19.000 0.010 0.000 1.020 175 A HN 0.604 nan 8.150 nan 0.000 0.494 176 D N -0.020 120.461 120.400 0.135 0.000 2.277 176 D HA 0.296 4.936 4.640 0.000 0.000 0.208 176 D C 0.567 177.000 176.300 0.223 0.000 0.962 176 D CA 1.795 55.926 54.000 0.218 0.000 0.865 176 D CB 0.217 41.246 40.800 0.382 0.000 0.939 176 D HN 0.752 nan 8.370 nan 0.000 0.510 177 A N -0.228 122.645 122.820 0.088 0.000 2.608 177 A HA 0.633 4.953 4.320 0.000 0.000 0.292 177 A C -1.676 175.852 177.584 -0.093 0.000 1.066 177 A CA -0.623 51.421 52.037 0.012 0.000 0.676 177 A CB 0.963 19.943 19.000 -0.034 0.000 1.277 177 A HN 0.031 nan 8.150 nan 0.000 0.413 178 L N 0.606 121.806 121.223 -0.039 0.000 2.370 178 L HA 0.810 5.150 4.340 0.000 0.000 0.266 178 L C -1.050 175.776 176.870 -0.073 0.000 1.002 178 L CA -1.140 53.665 54.840 -0.059 0.000 0.818 178 L CB 2.249 44.303 42.059 -0.009 0.000 1.325 178 L HN 0.493 nan 8.230 nan 0.000 0.418 179 V N 0.934 120.792 119.914 -0.093 0.000 2.638 179 V HA 0.596 4.716 4.120 0.000 0.000 0.306 179 V C -0.688 175.342 176.094 -0.107 0.000 1.052 179 V CA -0.419 61.824 62.300 -0.096 0.000 0.885 179 V CB 2.046 33.813 31.823 -0.093 0.000 0.999 179 V HN 0.754 nan 8.190 nan 0.000 0.424 180 S N 2.908 118.541 115.700 -0.111 0.000 2.614 180 S HA 0.832 5.302 4.470 0.000 0.000 0.275 180 S C -0.854 173.669 174.600 -0.128 0.000 1.161 180 S CA 0.051 58.187 58.200 -0.107 0.000 0.969 180 S CB 1.457 64.604 63.200 -0.089 0.000 1.059 180 S HN 1.300 nan 8.310 nan 0.000 0.482 181 A N 3.177 125.928 122.820 -0.116 0.000 2.335 181 A HA 0.786 5.106 4.320 0.000 0.000 0.304 181 A C -0.036 177.552 177.584 0.007 0.000 1.118 181 A CA -0.577 51.348 52.037 -0.186 0.000 0.757 181 A CB -0.258 18.674 19.000 -0.114 0.000 1.188 181 A HN 1.407 nan 8.150 nan 0.000 0.460 182 F N 0.258 120.229 119.950 0.034 0.000 3.069 182 F HA -0.342 4.185 4.527 0.000 0.000 0.285 182 F C 1.648 177.482 175.800 0.057 0.000 0.827 182 F CA 0.718 58.749 58.000 0.053 0.000 1.108 182 F CB -1.679 37.382 39.000 0.100 0.000 1.252 182 F HN 0.705 nan 8.300 nan 0.000 0.483 183 C N 0.334 119.731 119.300 0.161 0.000 3.096 183 C HA 0.094 4.554 4.460 0.000 0.000 0.284 183 C C 2.638 177.689 174.990 0.102 0.000 1.379 183 C CA 0.987 60.051 59.018 0.076 0.000 1.686 183 C CB -1.118 26.605 27.740 -0.028 0.000 2.129 183 C HN 0.471 nan 8.230 nan 0.000 0.586 184 L N 2.223 123.489 121.223 0.072 0.000 1.997 184 L HA -0.231 4.109 4.340 0.000 0.000 0.227 184 L C 2.851 179.925 176.870 0.339 0.000 1.087 184 L CA 2.719 57.594 54.840 0.059 0.000 0.797 184 L CB -1.359 40.543 42.059 -0.261 0.000 0.902 184 L HN 0.626 nan 8.230 nan 0.000 0.441 185 E N 1.009 121.571 120.200 0.604 0.000 2.265 185 E HA -0.204 4.146 4.350 0.000 0.000 0.196 185 E C 1.871 178.686 176.600 0.359 0.000 0.996 185 E CA 1.478 58.190 56.400 0.521 0.000 0.832 185 E CB -0.198 29.716 29.700 0.357 0.000 0.756 185 E HN 0.504 nan 8.360 nan 0.000 0.491 186 A N 1.358 124.383 122.820 0.342 0.000 2.208 186 A HA 0.123 4.443 4.320 0.000 0.000 0.209 186 A C 1.998 179.841 177.584 0.432 0.000 1.161 186 A CA 0.805 53.087 52.037 0.409 0.000 0.782 186 A CB -0.044 19.210 19.000 0.424 0.000 0.816 186 A HN 0.283 nan 8.150 nan 0.000 0.477 187 V N -4.256 115.838 119.914 0.299 0.000 3.346 187 V HA 0.383 4.504 4.120 0.000 0.000 0.309 187 V C 0.055 176.356 176.094 0.345 0.000 1.457 187 V CA 0.025 62.488 62.300 0.272 0.000 1.069 187 V CB -0.148 31.658 31.823 -0.029 0.000 0.944 187 V HN 0.130 nan 8.190 nan 0.000 0.449 188 S N 3.074 118.953 115.700 0.298 0.000 2.473 188 S HA 0.592 5.062 4.470 0.000 0.000 0.307 188 S C -1.806 172.908 174.600 0.190 0.000 1.094 188 S CA -0.719 57.630 58.200 0.248 0.000 1.070 188 S CB 2.297 65.682 63.200 0.309 0.000 1.019 188 S HN 0.351 nan 8.310 nan 0.000 0.480 189 P HA 0.067 nan 4.420 nan 0.000 0.226 189 P C -0.394 176.956 177.300 0.083 0.000 1.161 189 P CA 0.780 63.937 63.100 0.096 0.000 0.804 189 P CB -0.030 31.704 31.700 0.058 0.000 0.829 190 D N -2.412 118.038 120.400 0.084 0.000 2.610 190 D HA 0.165 4.805 4.640 0.000 0.000 0.271 190 D C 0.980 177.332 176.300 0.087 0.000 1.174 190 D CA -0.917 53.122 54.000 0.065 0.000 0.949 190 D CB 0.395 41.221 40.800 0.045 0.000 1.430 190 D HN -0.257 nan 8.370 nan 0.000 0.467 191 L N 0.012 121.267 121.223 0.052 0.000 2.042 191 L HA -0.136 4.205 4.340 0.000 0.000 0.210 191 L C 2.289 179.233 176.870 0.122 0.000 1.076 191 L CA 1.975 56.851 54.840 0.061 0.000 0.749 191 L CB -0.438 41.626 42.059 0.008 0.000 0.893 191 L HN 0.692 nan 8.230 nan 0.000 0.432 192 A N -1.126 121.739 122.820 0.076 0.000 1.908 192 A HA -0.220 4.101 4.320 0.000 0.000 0.218 192 A C 2.377 179.996 177.584 0.058 0.000 1.181 192 A CA 2.145 54.217 52.037 0.058 0.000 0.627 192 A CB -0.703 18.317 19.000 0.032 0.000 0.818 192 A HN 0.505 nan 8.150 nan 0.000 0.445 193 S N -1.113 114.628 115.700 0.070 0.000 2.368 193 S HA -0.121 4.350 4.470 0.000 0.000 0.225 193 S C 1.650 176.297 174.600 0.079 0.000 1.030 193 S CA 1.325 59.554 58.200 0.048 0.000 0.999 193 S CB -0.548 62.686 63.200 0.056 0.000 0.844 193 S HN 0.600 nan 8.310 nan 0.000 0.459 194 F N 2.573 122.525 119.950 0.003 0.000 2.091 194 F HA -0.244 4.283 4.527 0.001 0.000 0.299 194 F C 2.592 178.378 175.800 -0.023 0.000 1.103 194 F CA 2.050 60.056 58.000 0.011 0.000 1.228 194 F CB -0.642 38.371 39.000 0.021 0.000 0.984 194 F HN 0.124 nan 8.300 nan 0.000 0.477 195 Q N 0.589 120.459 119.800 0.116 0.000 2.096 195 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 195 Q C 2.338 178.261 176.000 -0.129 0.000 0.982 195 Q CA 1.950 57.757 55.803 0.005 0.000 0.850 195 Q CB -0.295 28.478 28.738 0.059 0.000 0.901 195 Q HN 0.381 nan 8.270 nan 0.000 0.422 196 R N -0.544 119.853 120.500 -0.170 0.000 2.073 196 R HA -0.080 4.260 4.340 0.000 0.000 0.234 196 R C 2.296 178.199 176.300 -0.663 0.000 1.134 196 R CA 1.212 57.081 56.100 -0.384 0.000 0.952 196 R CB -0.638 29.448 30.300 -0.357 0.000 0.850 196 R HN 0.374 nan 8.270 nan 0.000 0.433 197 A N 1.299 123.861 122.820 -0.431 0.000 1.940 197 A HA -0.184 4.136 4.320 0.000 0.000 0.219 197 A C 2.097 179.540 177.584 -0.235 0.000 1.176 197 A CA 1.241 53.105 52.037 -0.287 0.000 0.631 197 A CB -0.461 18.443 19.000 -0.160 0.000 0.814 197 A HN 0.257 nan 8.150 nan 0.000 0.446 198 L N -0.174 120.868 121.223 -0.301 0.000 2.056 198 L HA -0.116 4.224 4.340 0.000 0.000 0.207 198 L C 1.640 178.479 176.870 -0.052 0.000 1.078 198 L CA 2.342 57.053 54.840 -0.214 0.000 0.749 198 L CB -0.550 41.344 42.059 -0.274 0.000 0.901 198 L HN 0.320 nan 8.230 nan 0.000 0.433 199 D N -1.180 119.178 120.400 -0.070 0.000 2.117 199 D HA -0.193 4.447 4.640 0.000 0.000 0.197 199 D C 1.977 178.342 176.300 0.108 0.000 0.987 199 D CA 1.639 55.650 54.000 0.018 0.000 0.829 199 D CB -0.228 40.573 40.800 0.003 0.000 0.961 199 D HN 0.591 nan 8.370 nan 0.000 0.460 200 H N 0.709 119.771 119.070 -0.012 0.000 2.267 200 H HA -0.095 4.461 4.556 0.000 0.000 0.297 200 H C 2.465 177.784 175.328 -0.014 0.000 1.080 200 H CA 1.247 57.288 56.048 -0.011 0.000 1.278 200 H CB -0.073 29.684 29.762 -0.010 0.000 1.365 200 H HN 0.217 nan 8.280 nan 0.000 0.489 201 I N -1.051 119.584 120.570 0.110 0.000 2.546 201 I HA -0.115 4.056 4.170 0.000 0.000 0.255 201 I C 1.864 178.018 176.117 0.063 0.000 1.163 201 I CA 1.236 62.566 61.300 0.050 0.000 1.457 201 I CB -0.363 37.639 38.000 0.002 0.000 1.092 201 I HN 0.021 nan 8.210 nan 0.000 0.434 202 T N 1.462 116.071 114.554 0.091 0.000 2.849 202 T HA -0.156 4.194 4.350 0.000 0.000 0.270 202 T C 1.955 176.674 174.700 0.032 0.000 1.066 202 T CA 2.201 64.368 62.100 0.112 0.000 1.130 202 T CB -0.616 68.320 68.868 0.113 0.000 0.864 202 T HN 0.736 nan 8.240 nan 0.000 0.481 203 T N 0.941 115.512 114.554 0.028 0.000 2.962 203 T HA 0.051 4.401 4.350 0.000 0.000 0.270 203 T C 1.802 176.503 174.700 0.001 0.000 1.088 203 T CA 0.660 62.762 62.100 0.005 0.000 1.127 203 T CB -0.607 68.267 68.868 0.008 0.000 0.883 203 T HN 0.374 nan 8.240 nan 0.000 0.493 204 L N -0.362 120.868 121.223 0.012 0.000 2.478 204 L HA 0.354 4.694 4.340 0.000 0.000 0.223 204 L C 0.775 177.651 176.870 0.011 0.000 1.140 204 L CA -0.150 54.694 54.840 0.007 0.000 0.842 204 L CB -0.383 41.680 42.059 0.006 0.000 0.953 204 L HN 0.260 nan 8.230 nan 0.000 0.452 205 L N 0.728 121.960 121.223 0.016 0.000 2.289 205 L HA 0.301 4.641 4.340 0.000 0.000 0.285 205 L C 0.506 177.371 176.870 -0.007 0.000 1.049 205 L CA -0.231 54.621 54.840 0.020 0.000 0.804 205 L CB 0.946 43.038 42.059 0.056 0.000 1.195 205 L HN 0.028 nan 8.230 nan 0.000 0.428 206 R N 5.827 126.329 120.500 0.004 0.000 2.522 206 R HA 0.196 4.536 4.340 0.000 0.000 0.284 206 R C -2.254 174.024 176.300 -0.036 0.000 1.032 206 R CA -1.239 54.857 56.100 -0.007 0.000 1.049 206 R CB 0.433 30.743 30.300 0.017 0.000 0.956 206 R HN 0.478 nan 8.270 nan 0.000 0.422 207 P HA -0.030 nan 4.420 nan 0.000 0.262 207 P C 0.251 177.506 177.300 -0.075 0.000 1.182 207 P CA 1.290 64.344 63.100 -0.077 0.000 0.761 207 P CB 0.616 32.278 31.700 -0.063 0.000 0.795 208 G N 1.863 110.600 108.800 -0.106 0.000 2.225 208 G HA2 -0.188 3.772 3.960 0.000 0.000 0.254 208 G HA3 -0.188 3.772 3.960 0.000 0.000 0.254 208 G C 0.714 175.481 174.900 -0.221 0.000 0.988 208 G CA -0.102 44.923 45.100 -0.124 0.000 0.625 208 G HN 0.883 nan 8.290 nan 0.000 0.527 209 G N -0.560 108.149 108.800 -0.153 0.000 2.683 209 G HA2 0.484 4.444 3.960 0.000 0.000 0.260 209 G HA3 0.484 4.444 3.960 0.000 0.000 0.260 209 G C -0.269 174.499 174.900 -0.220 0.000 1.238 209 G CA -0.072 44.945 45.100 -0.139 0.000 0.934 209 G HN 0.483 nan 8.290 nan 0.000 0.534 210 H N -1.132 118.063 119.070 0.208 0.000 2.569 210 H HA 0.491 5.047 4.556 0.000 0.000 0.357 210 H C -0.880 174.549 175.328 0.168 0.000 1.153 210 H CA -0.535 55.662 56.048 0.249 0.000 1.193 210 H CB 2.139 32.072 29.762 0.286 0.000 1.602 210 H HN 0.339 nan 8.280 nan 0.000 0.523 211 L N 3.018 124.419 121.223 0.296 0.000 2.362 211 L HA 0.410 4.750 4.340 0.000 0.000 0.275 211 L C -1.519 175.342 176.870 -0.015 0.000 0.998 211 L CA -0.463 54.422 54.840 0.075 0.000 0.820 211 L CB 1.175 43.182 42.059 -0.088 0.000 1.270 211 L HN 0.457 nan 8.230 nan 0.000 0.415 212 L N 6.280 127.439 121.223 -0.107 0.000 2.318 212 L HA 0.511 4.851 4.340 0.000 0.000 0.277 212 L C -1.111 175.635 176.870 -0.206 0.000 1.008 212 L CA -0.586 54.121 54.840 -0.222 0.000 0.846 212 L CB 1.621 43.566 42.059 -0.190 0.000 1.220 212 L HN 0.515 nan 8.230 nan 0.000 0.423 213 L N 4.964 126.034 121.223 -0.256 0.000 2.333 213 L HA 0.633 4.973 4.340 0.000 0.000 0.280 213 L C -0.680 176.086 176.870 -0.173 0.000 1.004 213 L CA 0.013 54.773 54.840 -0.134 0.000 0.820 213 L CB 1.574 43.631 42.059 -0.003 0.000 1.247 213 L HN 0.396 nan 8.230 nan 0.000 0.416 214 I N 4.020 124.399 120.570 -0.319 0.000 2.530 214 I HA 0.845 5.015 4.170 0.000 0.000 0.297 214 I C 0.271 175.755 176.117 -1.056 0.000 1.011 214 I CA -0.492 60.419 61.300 -0.649 0.000 1.107 214 I CB 2.064 39.797 38.000 -0.445 0.000 1.285 214 I HN 0.737 nan 8.210 nan 0.000 0.436 215 G N 3.088 110.897 108.800 -1.652 0.000 2.559 215 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 215 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 215 G C -1.859 172.865 174.900 -0.293 0.000 1.424 215 G CA -0.577 43.964 45.100 -0.932 0.000 0.786 215 G HN 0.725 nan 8.290 nan 0.000 0.485 216 A N -0.109 122.898 122.820 0.311 0.000 2.320 216 A HA 0.703 5.024 4.320 0.000 0.000 0.287 216 A C -0.058 177.704 177.584 0.297 0.000 1.181 216 A CA -0.274 51.953 52.037 0.316 0.000 0.831 216 A CB 0.189 19.317 19.000 0.213 0.000 1.102 216 A HN 0.628 nan 8.150 nan 0.000 0.513 217 L N 2.516 123.885 121.223 0.244 0.000 2.275 217 L HA 0.325 4.666 4.340 0.000 0.000 0.288 217 L C 0.145 177.056 176.870 0.067 0.000 1.046 217 L CA -0.352 54.596 54.840 0.181 0.000 0.805 217 L CB 0.806 42.968 42.059 0.171 0.000 1.193 217 L HN 0.826 nan 8.230 nan 0.000 0.426 218 E N 1.080 121.299 120.200 0.032 0.000 2.476 218 E HA -0.244 4.106 4.350 0.000 0.000 0.251 218 E C -0.133 176.465 176.600 -0.003 0.000 1.130 218 E CA 0.812 57.214 56.400 0.004 0.000 0.736 218 E CB -1.061 28.635 29.700 -0.006 0.000 1.298 218 E HN 0.748 nan 8.360 nan 0.000 0.400 219 E N 0.069 120.274 120.200 0.007 0.000 2.214 219 E HA 0.411 4.762 4.350 0.000 0.000 0.274 219 E C 0.760 177.374 176.600 0.023 0.000 0.977 219 E CA 0.399 56.780 56.400 -0.031 0.000 0.827 219 E CB 0.897 30.573 29.700 -0.040 0.000 1.130 219 E HN 0.084 nan 8.360 nan 0.000 0.394 220 S N 3.843 119.554 115.700 0.019 0.000 2.559 220 S HA 0.214 4.684 4.470 0.000 0.000 0.226 220 S C -0.098 174.678 174.600 0.293 0.000 1.030 220 S CA -0.735 57.560 58.200 0.158 0.000 0.956 220 S CB 0.131 63.458 63.200 0.212 0.000 0.900 220 S HN 0.618 nan 8.310 nan 0.000 0.510 221 W N 0.228 121.604 121.300 0.126 0.000 3.059 221 W HA 0.645 5.305 4.660 0.000 0.000 0.329 221 W C -2.260 174.393 176.519 0.223 0.000 1.246 221 W CA -1.613 55.811 57.345 0.131 0.000 1.190 221 W CB 0.190 29.675 29.460 0.042 0.000 1.423 221 W HN 0.183 nan 8.180 nan 0.000 0.571 222 Y N 0.080 120.546 120.300 0.276 0.000 2.558 222 Y HA 0.735 5.285 4.550 0.000 0.000 0.333 222 Y C -1.899 174.187 175.900 0.309 0.000 1.125 222 Y CA -1.665 56.498 58.100 0.105 0.000 1.039 222 Y CB 1.019 39.475 38.460 -0.007 0.000 1.331 222 Y HN 0.413 nan 8.280 nan 0.000 0.456 223 L N 3.382 124.773 121.223 0.279 0.000 2.334 223 L HA 0.895 5.236 4.340 0.000 0.000 0.275 223 L C -0.058 176.852 176.870 0.067 0.000 1.036 223 L CA -1.135 53.768 54.840 0.106 0.000 0.807 223 L CB 1.994 44.158 42.059 0.174 0.000 1.231 223 L HN 0.951 nan 8.230 nan 0.000 0.438 224 A N 2.087 124.862 122.820 -0.076 0.000 3.370 224 A HA 0.645 4.966 4.320 0.000 0.000 0.295 224 A C 0.423 177.897 177.584 -0.183 0.000 1.030 224 A CA 0.146 52.076 52.037 -0.178 0.000 0.883 224 A CB 0.158 18.834 19.000 -0.539 0.000 1.191 224 A HN 1.014 nan 8.150 nan 0.000 0.507 225 G N 0.840 109.588 108.800 -0.086 0.000 2.552 225 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 225 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 225 G C 0.664 175.537 174.900 -0.045 0.000 1.174 225 G CA 0.346 45.411 45.100 -0.058 0.000 0.955 225 G HN 0.427 nan 8.290 nan 0.000 0.546 226 E N 1.716 121.894 120.200 -0.037 0.000 2.435 226 E HA 0.367 4.717 4.350 0.000 0.000 0.195 226 E C 1.443 178.019 176.600 -0.039 0.000 1.029 226 E CA 0.851 57.234 56.400 -0.028 0.000 0.865 226 E CB 0.042 29.736 29.700 -0.011 0.000 0.833 226 E HN 0.946 nan 8.360 nan 0.000 0.510 227 A N 1.767 124.554 122.820 -0.055 0.000 2.331 227 A HA 0.392 4.712 4.320 0.000 0.000 0.283 227 A C 0.239 177.749 177.584 -0.124 0.000 1.142 227 A CA -0.374 51.617 52.037 -0.076 0.000 0.812 227 A CB 0.636 19.609 19.000 -0.045 0.000 1.074 227 A HN -0.086 nan 8.150 nan 0.000 0.497 228 R N 3.758 124.175 120.500 -0.138 0.000 2.412 228 R HA 0.351 4.691 4.340 0.000 0.000 0.304 228 R C -1.591 174.599 176.300 -0.182 0.000 1.066 228 R CA -0.481 55.539 56.100 -0.134 0.000 0.923 228 R CB 0.480 30.712 30.300 -0.112 0.000 1.156 228 R HN 0.632 nan 8.270 nan 0.000 0.513 229 L N 3.017 124.054 121.223 -0.310 0.000 2.325 229 L HA 0.448 4.789 4.340 0.000 0.000 0.279 229 L C 0.695 177.550 176.870 -0.025 0.000 1.054 229 L CA -0.436 54.214 54.840 -0.316 0.000 0.804 229 L CB 1.350 43.019 42.059 -0.649 0.000 1.200 229 L HN 0.410 nan 8.230 nan 0.000 0.436 230 T N 2.483 117.064 114.554 0.045 0.000 2.845 230 T HA 0.588 4.939 4.350 0.000 0.000 0.288 230 T C 0.120 174.948 174.700 0.213 0.000 0.980 230 T CA -0.240 61.948 62.100 0.148 0.000 1.071 230 T CB 1.555 70.484 68.868 0.100 0.000 0.941 230 T HN 0.312 nan 8.240 nan 0.000 0.487 231 V N 2.997 123.055 119.914 0.240 0.000 2.914 231 V HA 0.508 4.628 4.120 0.000 0.000 0.314 231 V C -0.151 176.045 176.094 0.168 0.000 1.084 231 V CA -0.988 61.456 62.300 0.241 0.000 0.963 231 V CB 2.210 34.194 31.823 0.270 0.000 1.025 231 V HN 0.629 nan 8.190 nan 0.000 0.432 232 V N 5.403 125.406 119.914 0.149 0.000 2.432 232 V HA 0.442 4.562 4.120 0.000 0.000 0.271 232 V C -2.305 173.807 176.094 0.030 0.000 1.046 232 V CA -1.954 60.395 62.300 0.081 0.000 0.945 232 V CB 1.678 33.543 31.823 0.069 0.000 0.992 232 V HN 0.840 nan 8.190 nan 0.000 0.471 233 P HA 0.268 nan 4.420 nan 0.000 0.281 233 P C -0.817 176.444 177.300 -0.065 0.000 1.286 233 P CA 0.154 63.251 63.100 -0.005 0.000 0.772 233 P CB 0.873 32.579 31.700 0.011 0.000 0.862 234 V N 1.108 120.964 119.914 -0.098 0.000 2.960 234 V HA 0.889 5.009 4.120 0.000 0.000 0.315 234 V C -0.067 175.952 176.094 -0.126 0.000 1.087 234 V CA -0.958 61.232 62.300 -0.184 0.000 0.982 234 V CB 1.998 33.579 31.823 -0.403 0.000 1.039 234 V HN 0.513 nan 8.190 nan 0.000 0.437 235 S N 0.339 115.950 115.700 -0.150 0.000 2.704 235 S HA 0.479 4.949 4.470 0.000 0.000 0.305 235 S C 0.774 175.275 174.600 -0.166 0.000 1.107 235 S CA 0.147 58.282 58.200 -0.109 0.000 0.993 235 S CB 1.693 64.846 63.200 -0.078 0.000 1.110 235 S HN 1.012 nan 8.310 nan 0.000 0.534 236 E N 0.281 120.413 120.200 -0.114 0.000 2.085 236 E HA -0.199 4.151 4.350 0.000 0.000 0.194 236 E C 1.272 177.787 176.600 -0.141 0.000 0.994 236 E CA 1.384 57.702 56.400 -0.137 0.000 0.801 236 E CB -0.068 29.611 29.700 -0.036 0.000 0.743 236 E HN 0.661 nan 8.360 nan 0.000 0.453 237 E N 0.595 120.737 120.200 -0.096 0.000 2.106 237 E HA -0.161 4.189 4.350 0.000 0.000 0.192 237 E C 1.892 178.436 176.600 -0.094 0.000 0.984 237 E CA 0.847 57.200 56.400 -0.078 0.000 0.806 237 E CB -0.134 29.535 29.700 -0.052 0.000 0.750 237 E HN 0.424 nan 8.360 nan 0.000 0.458 238 E N 0.256 120.383 120.200 -0.121 0.000 2.106 238 E HA -0.101 4.250 4.350 0.000 0.000 0.192 238 E C 2.132 178.642 176.600 -0.149 0.000 0.984 238 E CA 0.792 57.116 56.400 -0.128 0.000 0.806 238 E CB 0.157 29.761 29.700 -0.161 0.000 0.750 238 E HN -0.003 nan 8.360 nan 0.000 0.458 239 V N 0.983 120.750 119.914 -0.244 0.000 2.307 239 V HA -0.236 3.884 4.120 0.000 0.000 0.245 239 V C 2.408 178.409 176.094 -0.155 0.000 1.045 239 V CA 1.711 63.848 62.300 -0.272 0.000 1.024 239 V CB -0.421 30.995 31.823 -0.678 0.000 0.651 239 V HN 0.211 nan 8.190 nan 0.000 0.449 240 R N 0.180 120.590 120.500 -0.150 0.000 2.082 240 R HA -0.238 4.103 4.340 0.000 0.000 0.234 240 R C 2.309 178.582 176.300 -0.044 0.000 1.136 240 R CA 2.347 58.394 56.100 -0.089 0.000 0.935 240 R CB -0.298 29.960 30.300 -0.069 0.000 0.842 240 R HN 0.595 nan 8.270 nan 0.000 0.430 241 E N -0.353 119.825 120.200 -0.037 0.000 2.118 241 E HA -0.195 4.155 4.350 0.000 0.000 0.195 241 E C 1.880 178.490 176.600 0.016 0.000 0.992 241 E CA 1.284 57.677 56.400 -0.011 0.000 0.804 241 E CB -0.101 29.590 29.700 -0.016 0.000 0.741 241 E HN 0.499 nan 8.360 nan 0.000 0.458 242 A N 0.759 123.597 122.820 0.030 0.000 1.930 242 A HA -0.132 4.188 4.320 0.000 0.000 0.217 242 A C 2.136 179.766 177.584 0.076 0.000 1.175 242 A CA 0.900 52.986 52.037 0.083 0.000 0.627 242 A CB -0.504 18.614 19.000 0.196 0.000 0.815 242 A HN 0.135 nan 8.150 nan 0.000 0.443 243 L N -0.577 120.670 121.223 0.040 0.000 2.046 243 L HA -0.166 4.174 4.340 0.000 0.000 0.208 243 L C 2.530 179.496 176.870 0.161 0.000 1.077 243 L CA 1.085 55.953 54.840 0.046 0.000 0.747 243 L CB -0.552 41.459 42.059 -0.079 0.000 0.896 243 L HN 0.241 nan 8.230 nan 0.000 0.432 244 V N -0.171 119.792 119.914 0.082 0.000 2.343 244 V HA -0.288 3.833 4.120 0.000 0.000 0.247 244 V C 2.607 178.740 176.094 0.065 0.000 1.051 244 V CA 1.761 64.103 62.300 0.070 0.000 1.036 244 V CB -0.632 31.208 31.823 0.028 0.000 0.654 244 V HN 0.416 nan 8.190 nan 0.000 0.451 245 R N -0.031 120.504 120.500 0.058 0.000 2.096 245 R HA -0.106 4.234 4.340 0.000 0.000 0.235 245 R C 2.291 178.620 176.300 0.049 0.000 1.127 245 R CA 1.596 57.722 56.100 0.043 0.000 0.968 245 R CB -0.442 29.882 30.300 0.040 0.000 0.861 245 R HN 0.410 nan 8.270 nan 0.000 0.440 246 S N -0.512 115.248 115.700 0.099 0.000 2.607 246 S HA 0.071 4.541 4.470 0.000 0.000 0.224 246 S C 0.959 175.554 174.600 -0.008 0.000 0.969 246 S CA 0.767 59.027 58.200 0.099 0.000 0.927 246 S CB 0.618 63.960 63.200 0.236 0.000 0.772 246 S HN 0.684 nan 8.310 nan 0.000 0.533 247 G N 0.514 109.310 108.800 -0.007 0.000 2.164 247 G HA2 -0.227 3.733 3.960 0.000 0.000 0.212 247 G HA3 -0.227 3.733 3.960 0.000 0.000 0.212 247 G C -0.339 174.432 174.900 -0.215 0.000 1.031 247 G CA -0.463 44.565 45.100 -0.119 0.000 0.730 247 G HN 0.462 nan 8.290 nan 0.000 0.501 248 Y N -0.692 119.588 120.300 -0.034 0.000 2.567 248 Y HA 0.683 5.233 4.550 0.000 0.000 0.333 248 Y C 0.648 176.516 175.900 -0.054 0.000 1.106 248 Y CA -0.988 57.087 58.100 -0.042 0.000 1.157 248 Y CB 1.596 40.035 38.460 -0.036 0.000 1.277 248 Y HN 0.024 nan 8.280 nan 0.000 0.490 249 K N 2.026 122.496 120.400 0.117 0.000 2.414 249 K HA 0.394 4.714 4.320 0.000 0.000 0.251 249 K C -1.546 175.023 176.600 -0.052 0.000 1.037 249 K CA -0.417 55.875 56.287 0.008 0.000 0.980 249 K CB 0.600 33.080 32.500 -0.034 0.000 1.280 249 K HN 0.559 nan 8.250 nan 0.000 0.451 250 V N 6.448 126.329 119.914 -0.055 0.000 2.442 250 V HA -0.039 4.082 4.120 0.000 0.000 0.272 250 V C 1.486 177.465 176.094 -0.191 0.000 0.989 250 V CA 0.160 62.398 62.300 -0.104 0.000 1.123 250 V CB 0.010 31.792 31.823 -0.068 0.000 1.008 250 V HN 0.693 nan 8.190 nan 0.000 0.469 251 R N 2.538 122.816 120.500 -0.371 0.000 2.153 251 R HA 0.108 4.448 4.340 0.000 0.000 0.218 251 R C 0.321 176.417 176.300 -0.339 0.000 1.072 251 R CA 0.507 56.237 56.100 -0.616 0.000 0.990 251 R CB -0.117 29.218 30.300 -1.608 0.000 0.889 251 R HN 0.847 nan 8.270 nan 0.000 0.452 252 D N -1.059 119.273 120.400 -0.113 0.000 2.746 252 D HA 0.240 4.880 4.640 0.000 0.000 0.211 252 D C -2.069 174.311 176.300 0.132 0.000 1.242 252 D CA -0.498 53.567 54.000 0.107 0.000 0.790 252 D CB 0.974 41.982 40.800 0.347 0.000 1.744 252 D HN -0.155 nan 8.370 nan 0.000 0.520 253 L N 3.455 124.771 121.223 0.156 0.000 2.482 253 L HA 0.620 4.960 4.340 0.000 0.000 0.269 253 L C -1.298 175.732 176.870 0.267 0.000 0.967 253 L CA -0.126 54.820 54.840 0.175 0.000 0.851 253 L CB 1.398 43.500 42.059 0.071 0.000 1.242 253 L HN 0.498 nan 8.230 nan 0.000 0.404 254 R N 2.508 123.264 120.500 0.427 0.000 2.854 254 R HA 0.857 5.198 4.340 0.000 0.000 0.271 254 R C -0.937 175.706 176.300 0.573 0.000 0.996 254 R CA -0.964 55.427 56.100 0.485 0.000 0.961 254 R CB 2.304 32.946 30.300 0.570 0.000 1.182 254 R HN 0.516 nan 8.270 nan 0.000 0.479 255 T N 1.343 116.159 114.554 0.437 0.000 2.848 255 T HA 0.256 4.606 4.350 0.000 0.000 0.285 255 T C -1.711 172.973 174.700 -0.025 0.000 0.995 255 T CA -0.539 61.712 62.100 0.251 0.000 0.970 255 T CB 0.884 69.827 68.868 0.126 0.000 0.976 255 T HN 0.412 nan 8.240 nan 0.000 0.441 256 Y N 4.216 124.177 120.300 -0.565 0.000 2.334 256 Y HA 0.617 5.167 4.550 0.001 0.000 0.336 256 Y C -0.649 174.967 175.900 -0.472 0.000 0.960 256 Y CA -1.171 56.354 58.100 -0.958 0.000 1.164 256 Y CB 0.430 37.681 38.460 -2.015 0.000 1.155 256 Y HN 0.575 nan 8.280 nan 0.000 0.478 257 I N 7.395 127.477 120.570 -0.813 0.000 2.371 257 I HA 0.114 4.284 4.170 0.000 0.000 0.290 257 I C -0.020 175.670 176.117 -0.711 0.000 1.028 257 I CA -0.469 60.503 61.300 -0.547 0.000 1.345 257 I CB 0.925 38.706 38.000 -0.365 0.000 1.407 257 I HN 0.642 nan 8.210 nan 0.000 0.501 258 M N 10.543 129.938 119.600 -0.343 0.000 2.307 258 M HA 0.185 4.665 4.480 0.000 0.000 0.346 258 M C -2.082 174.103 176.300 -0.193 0.000 1.552 258 M CA -1.566 53.617 55.300 -0.194 0.000 1.116 258 M CB -0.034 32.510 32.600 -0.093 0.000 1.889 258 M HN 0.252 nan 8.290 nan 0.000 0.460 259 P HA 0.132 nan 4.420 nan 0.000 0.272 259 P C -0.140 177.110 177.300 -0.084 0.000 1.223 259 P CA -0.074 62.965 63.100 -0.102 0.000 0.784 259 P CB 0.562 32.257 31.700 -0.008 0.000 0.923 260 A N 2.574 125.378 122.820 -0.026 0.000 1.915 260 A HA -0.268 4.052 4.320 0.000 0.000 0.220 260 A C 2.031 179.618 177.584 0.005 0.000 1.198 260 A CA 2.530 54.562 52.037 -0.009 0.000 0.647 260 A CB -2.181 16.830 19.000 0.018 0.000 0.825 260 A HN 0.870 nan 8.150 nan 0.000 0.456 261 H N -1.530 117.521 119.070 -0.032 0.000 2.559 261 H HA 0.268 4.825 4.556 0.000 0.000 0.273 261 H C 1.138 176.446 175.328 -0.035 0.000 1.000 261 H CA 1.032 57.062 56.048 -0.029 0.000 1.195 261 H CB -0.283 29.464 29.762 -0.025 0.000 1.368 261 H HN 0.386 nan 8.280 nan 0.000 0.592 262 L N 0.324 121.259 121.223 -0.479 0.000 2.628 262 L HA 0.163 4.503 4.340 0.000 0.000 0.229 262 L C 0.157 176.900 176.870 -0.212 0.000 1.137 262 L CA 0.077 54.681 54.840 -0.394 0.000 0.909 262 L CB 0.083 41.923 42.059 -0.365 0.000 1.137 262 L HN 0.353 nan 8.230 nan 0.000 0.470 263 Q N 0.486 120.197 119.800 -0.148 0.000 2.490 263 Q HA 0.071 4.411 4.340 0.000 0.000 0.226 263 Q C 1.064 177.021 176.000 -0.071 0.000 1.132 263 Q CA -0.139 55.602 55.803 -0.103 0.000 0.928 263 Q CB 0.758 29.454 28.738 -0.070 0.000 1.299 263 Q HN 0.198 nan 8.270 nan 0.000 0.528 264 T N -2.204 112.301 114.554 -0.082 0.000 3.040 264 T HA 0.274 4.624 4.350 0.000 0.000 0.250 264 T C 1.264 175.960 174.700 -0.007 0.000 1.058 264 T CA 0.368 62.439 62.100 -0.048 0.000 0.988 264 T CB 0.486 69.311 68.868 -0.072 0.000 0.993 264 T HN 0.689 nan 8.240 nan 0.000 0.519 265 G N 1.111 109.918 108.800 0.013 0.000 2.179 265 G HA2 -0.301 3.660 3.960 0.000 0.000 0.220 265 G HA3 -0.301 3.660 3.960 0.000 0.000 0.220 265 G C 0.872 175.876 174.900 0.174 0.000 0.990 265 G CA 0.372 45.538 45.100 0.111 0.000 0.646 265 G HN 1.260 nan 8.290 nan 0.000 0.517 266 V N -1.361 118.576 119.914 0.039 0.000 3.541 266 V HA 0.515 4.636 4.120 0.000 0.000 0.267 266 V C 0.421 176.464 176.094 -0.086 0.000 1.213 266 V CA 1.504 63.835 62.300 0.053 0.000 1.149 266 V CB -0.343 31.456 31.823 -0.039 0.000 0.822 266 V HN 0.945 nan 8.190 nan 0.000 0.462 267 D N -0.718 119.389 120.400 -0.488 0.000 2.879 267 D HA 0.192 4.833 4.640 0.000 0.000 0.346 267 D C -0.914 174.712 176.300 -1.123 0.000 1.390 267 D CA 0.235 53.491 54.000 -1.239 0.000 0.838 267 D CB -0.033 40.421 40.800 -0.577 0.000 1.416 267 D HN 0.139 nan 8.370 nan 0.000 0.493 268 D N -0.207 119.543 120.400 -1.085 0.000 2.720 268 D HA 0.192 4.832 4.640 0.000 0.000 0.285 268 D C -0.165 175.954 176.300 -0.301 0.000 1.359 268 D CA -0.406 53.287 54.000 -0.512 0.000 0.818 268 D CB -0.061 40.540 40.800 -0.331 0.000 1.108 268 D HN 0.287 nan 8.370 nan 0.000 0.474 269 V N 1.173 120.913 119.914 -0.291 0.000 2.673 269 V HA 0.015 4.135 4.120 0.000 0.000 0.303 269 V C 0.956 176.982 176.094 -0.115 0.000 1.046 269 V CA 0.337 62.537 62.300 -0.166 0.000 1.126 269 V CB 1.124 32.851 31.823 -0.160 0.000 0.934 269 V HN 0.063 nan 8.190 nan 0.000 0.487 270 K N 4.700 125.059 120.400 -0.067 0.000 2.276 270 K HA 0.369 4.689 4.320 0.000 0.000 0.198 270 K C 0.541 177.103 176.600 -0.063 0.000 1.052 270 K CA 1.013 57.263 56.287 -0.062 0.000 0.984 270 K CB 0.609 33.083 32.500 -0.044 0.000 0.836 270 K HN 0.864 nan 8.250 nan 0.000 0.490 271 G N -0.186 108.601 108.800 -0.022 0.000 2.548 271 G HA2 0.472 4.432 3.960 0.000 0.000 0.301 271 G HA3 0.472 4.432 3.960 0.000 0.000 0.301 271 G C -1.681 173.267 174.900 0.080 0.000 1.349 271 G CA -0.544 44.548 45.100 -0.014 0.000 0.792 271 G HN -0.155 nan 8.290 nan 0.000 0.481 272 V N 0.287 120.253 119.914 0.087 0.000 2.789 272 V HA 0.753 4.873 4.120 0.000 0.000 0.311 272 V C -0.822 175.404 176.094 0.220 0.000 1.073 272 V CA -0.698 61.693 62.300 0.153 0.000 0.921 272 V CB 1.425 33.362 31.823 0.189 0.000 1.009 272 V HN 0.935 nan 8.190 nan 0.000 0.426 273 F N 2.865 122.977 119.950 0.269 0.000 2.538 273 F HA 0.894 5.421 4.527 0.000 0.000 0.325 273 F C -1.335 174.724 175.800 0.431 0.000 1.066 273 F CA -1.754 56.453 58.000 0.344 0.000 0.946 273 F CB 1.632 40.736 39.000 0.175 0.000 1.199 273 F HN 0.403 nan 8.300 nan 0.000 0.473 274 F N 2.467 122.732 119.950 0.525 0.000 2.518 274 F HA 0.828 5.355 4.527 0.000 0.000 0.323 274 F C -1.366 174.625 175.800 0.318 0.000 1.129 274 F CA -1.012 57.135 58.000 0.245 0.000 0.920 274 F CB 1.432 40.434 39.000 0.004 0.000 1.160 274 F HN 0.947 nan 8.300 nan 0.000 0.440 275 A N 5.485 127.985 122.820 -0.533 0.000 2.356 275 A HA 0.590 4.910 4.320 0.000 0.000 0.310 275 A C -2.376 174.844 177.584 -0.605 0.000 1.075 275 A CA -0.456 51.346 52.037 -0.392 0.000 0.746 275 A CB 0.675 19.631 19.000 -0.073 0.000 1.221 275 A HN 0.830 nan 8.150 nan 0.000 0.443 276 W N 3.474 124.445 121.300 -0.548 0.000 2.296 276 W HA 0.695 5.355 4.660 0.000 0.000 0.316 276 W C -0.601 175.815 176.519 -0.172 0.000 1.022 276 W CA -1.284 55.846 57.345 -0.358 0.000 1.324 276 W CB 0.869 30.222 29.460 -0.179 0.000 1.227 276 W HN 0.954 nan 8.180 nan 0.000 0.409 277 A N 5.072 127.966 122.820 0.124 0.000 2.380 277 A HA 0.716 5.036 4.320 0.000 0.000 0.315 277 A C -1.339 176.400 177.584 0.258 0.000 1.101 277 A CA -0.759 51.279 52.037 0.001 0.000 0.771 277 A CB 1.930 20.778 19.000 -0.252 0.000 1.287 277 A HN 0.625 nan 8.150 nan 0.000 0.436 278 Q N 1.114 121.064 119.800 0.251 0.000 2.353 278 Q HA 0.477 4.818 4.340 0.000 0.000 0.268 278 Q C -0.524 175.580 176.000 0.174 0.000 1.045 278 Q CA -0.643 55.297 55.803 0.228 0.000 0.811 278 Q CB 1.539 30.326 28.738 0.082 0.000 1.305 278 Q HN 0.739 nan 8.270 nan 0.000 0.447 279 K N 2.082 122.480 120.400 -0.003 0.000 2.120 279 K HA 0.485 4.805 4.320 0.000 0.000 0.245 279 K C -0.565 175.920 176.600 -0.193 0.000 1.024 279 K CA -0.125 55.988 56.287 -0.291 0.000 0.906 279 K CB 0.832 33.143 32.500 -0.315 0.000 1.051 279 K HN 0.613 nan 8.250 nan 0.000 0.491 280 V N 0.000 119.783 119.914 -0.218 0.000 2.409 280 V HA 0.000 4.120 4.120 0.000 0.000 0.244 280 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 280 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556