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 3oc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDALVDYAGP AATGGPVARL TLNSPHNRNA LSTALVSQLH QGLRDASSDP DATA SEQUENCE AVRVVVLAHT GGTFCAGADX XXXXXXXXXX SAYDMAVERA REMAALMRAI DATA SEQUENCE VESRLPVIAA IDGHVRAGGF GLVGACDIAV AGPRSSFALT EARIGVAPAI DATA SEQUENCE ISLTLLPKLS ARAAARYYLT GEKFDARRAE EIGLITMAAE DLDAAIDQLV DATA SEQUENCE TDVGRGSPQG LAASKALTTA AVLERFDRDA ERLAEESARL FVSDEAREGM DATA SEQUENCE LAFLEKRSPN WT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 D N 2.532 122.947 120.400 0.026 0.000 2.329 2 D HA 0.718 5.348 4.640 -0.015 0.000 0.246 2 D C -0.615 175.701 176.300 0.025 0.000 1.111 2 D CA 0.136 54.152 54.000 0.026 0.000 0.941 2 D CB 1.697 42.518 40.800 0.036 0.000 1.169 2 D HN 0.695 nan 8.370 nan 0.000 0.441 3 A N 0.879 123.713 122.820 0.022 0.000 2.374 3 A HA 0.493 4.804 4.320 -0.015 0.000 0.317 3 A C 0.559 178.159 177.584 0.026 0.000 1.094 3 A CA -0.597 51.456 52.037 0.026 0.000 0.765 3 A CB 0.830 19.844 19.000 0.023 0.000 1.268 3 A HN 0.559 nan 8.150 nan 0.000 0.438 4 L N 1.115 122.358 121.223 0.033 0.000 2.567 4 L HA 0.176 4.506 4.340 -0.015 0.000 0.225 4 L C -0.471 176.415 176.870 0.027 0.000 1.119 4 L CA 0.443 55.307 54.840 0.039 0.000 0.871 4 L CB 0.180 42.269 42.059 0.051 0.000 1.036 4 L HN 0.421 nan 8.230 nan 0.000 0.459 5 V N -0.505 119.428 119.914 0.031 0.000 2.531 5 V HA 0.257 4.368 4.120 -0.015 0.000 0.301 5 V C -1.065 175.061 176.094 0.054 0.000 1.034 5 V CA -0.852 61.469 62.300 0.035 0.000 0.865 5 V CB 2.280 34.127 31.823 0.039 0.000 0.995 5 V HN -0.013 nan 8.190 nan 0.000 0.424 6 D N 2.355 122.785 120.400 0.051 0.000 2.175 6 D HA 0.422 5.053 4.640 -0.015 0.000 0.248 6 D C -1.249 175.112 176.300 0.101 0.000 1.047 6 D CA -0.206 53.834 54.000 0.068 0.000 0.883 6 D CB 1.258 42.080 40.800 0.037 0.000 1.180 6 D HN 0.513 nan 8.370 nan 0.000 0.438 7 Y N 2.706 123.008 120.300 0.003 0.000 2.335 7 Y HA 0.592 5.133 4.550 -0.015 0.000 0.338 7 Y C -1.173 174.729 175.900 0.003 0.000 0.977 7 Y CA -0.937 57.166 58.100 0.004 0.000 1.114 7 Y CB 1.451 39.914 38.460 0.005 0.000 1.182 7 Y HN 0.460 nan 8.280 nan 0.000 0.463 8 A N 4.742 127.358 122.820 -0.341 0.000 2.332 8 A HA 0.727 5.038 4.320 -0.015 0.000 0.300 8 A C -0.124 177.234 177.584 -0.376 0.000 1.153 8 A CA -0.084 51.829 52.037 -0.207 0.000 0.764 8 A CB 0.394 19.323 19.000 -0.117 0.000 1.174 8 A HN 1.000 nan 8.150 nan 0.000 0.467 9 G N 1.567 110.293 108.800 -0.123 0.000 2.557 9 G HA2 0.549 4.500 3.960 -0.015 0.000 0.302 9 G HA3 0.549 4.500 3.960 -0.015 0.000 0.302 9 G C -1.685 173.205 174.900 -0.016 0.000 1.311 9 G CA -1.575 43.503 45.100 -0.037 0.000 1.030 9 G HN 0.355 nan 8.290 nan 0.000 0.509 10 P HA -0.164 nan 4.420 nan 0.000 0.217 10 P C 1.995 179.299 177.300 0.007 0.000 1.151 10 P CA 2.288 65.390 63.100 0.004 0.000 0.849 10 P CB 0.130 31.841 31.700 0.018 0.000 0.787 11 A N -0.926 121.907 122.820 0.021 0.000 2.067 11 A HA 0.021 4.332 4.320 -0.015 0.000 0.219 11 A C 2.142 179.732 177.584 0.011 0.000 1.158 11 A CA 1.847 53.895 52.037 0.018 0.000 0.661 11 A CB -1.131 17.885 19.000 0.026 0.000 0.801 11 A HN 0.240 nan 8.150 nan 0.000 0.452 12 A N -1.029 121.794 122.820 0.006 0.000 2.035 12 A HA 0.149 4.460 4.320 -0.015 0.000 0.208 12 A C 2.224 179.798 177.584 -0.017 0.000 1.206 12 A CA 1.558 53.594 52.037 -0.003 0.000 0.773 12 A CB -0.649 18.351 19.000 -0.000 0.000 0.878 12 A HN 0.617 nan 8.150 nan 0.000 0.469 13 T N -4.023 110.515 114.554 -0.027 0.000 3.014 13 T HA 0.339 4.680 4.350 -0.015 0.000 0.263 13 T C 1.486 176.173 174.700 -0.022 0.000 1.078 13 T CA 1.264 63.344 62.100 -0.033 0.000 1.135 13 T CB -0.249 68.589 68.868 -0.051 0.000 0.895 13 T HN 1.667 nan 8.240 nan 0.000 0.480 14 G N 0.460 109.252 108.800 -0.014 0.000 2.160 14 G HA2 0.204 4.155 3.960 -0.015 0.000 0.244 14 G HA3 0.204 4.155 3.960 -0.015 0.000 0.244 14 G C 0.324 175.218 174.900 -0.009 0.000 1.022 14 G CA -0.108 44.987 45.100 -0.009 0.000 0.741 14 G HN 1.312 nan 8.290 nan 0.000 0.508 15 G N -1.434 107.359 108.800 -0.011 0.000 2.600 15 G HA2 0.756 4.707 3.960 -0.015 0.000 0.293 15 G HA3 0.756 4.707 3.960 -0.015 0.000 0.293 15 G C -2.921 171.974 174.900 -0.009 0.000 1.408 15 G CA -0.044 45.050 45.100 -0.010 0.000 0.782 15 G HN 0.252 nan 8.290 nan 0.000 0.482 16 P HA 0.308 nan 4.420 nan 0.000 0.228 16 P C -0.507 176.788 177.300 -0.009 0.000 1.748 16 P CA 0.034 63.132 63.100 -0.003 0.000 0.909 16 P CB 0.426 32.126 31.700 -0.000 0.000 1.882 17 V N 0.123 120.025 119.914 -0.020 0.000 2.808 17 V HA 0.765 4.876 4.120 -0.015 0.000 0.308 17 V C -1.354 174.696 176.094 -0.074 0.000 1.099 17 V CA -1.034 61.244 62.300 -0.037 0.000 0.920 17 V CB 2.372 34.173 31.823 -0.037 0.000 1.014 17 V HN 0.244 nan 8.190 nan 0.000 0.425 18 A N 6.220 128.977 122.820 -0.105 0.000 2.318 18 A HA 0.853 5.164 4.320 -0.015 0.000 0.324 18 A C -0.362 177.085 177.584 -0.228 0.000 1.170 18 A CA -0.768 51.124 52.037 -0.241 0.000 0.810 18 A CB 1.013 19.845 19.000 -0.281 0.000 1.198 18 A HN 0.913 nan 8.150 nan 0.000 0.484 19 R N 2.933 123.264 120.500 -0.283 0.000 2.295 19 R HA 0.580 4.910 4.340 -0.015 0.000 0.324 19 R C -1.568 174.615 176.300 -0.196 0.000 0.968 19 R CA -0.428 55.564 56.100 -0.179 0.000 0.837 19 R CB 0.533 30.759 30.300 -0.123 0.000 1.133 19 R HN 0.721 nan 8.270 nan 0.000 0.450 20 L N 4.535 125.700 121.223 -0.098 0.000 2.276 20 L HA 0.377 4.708 4.340 -0.015 0.000 0.286 20 L C -0.432 176.436 176.870 -0.003 0.000 1.024 20 L CA -0.595 54.225 54.840 -0.034 0.000 0.826 20 L CB 1.910 43.975 42.059 0.010 0.000 1.211 20 L HN 0.639 nan 8.230 nan 0.000 0.422 21 T N 4.333 118.887 114.554 -0.000 0.000 2.756 21 T HA 0.448 4.789 4.350 -0.015 0.000 0.290 21 T C 0.187 174.890 174.700 0.005 0.000 0.985 21 T CA -0.542 61.562 62.100 0.007 0.000 0.955 21 T CB 0.961 69.826 68.868 -0.005 0.000 0.930 21 T HN 0.301 nan 8.240 nan 0.000 0.451 22 L N 3.961 125.179 121.223 -0.007 0.000 2.477 22 L HA 0.274 4.605 4.340 -0.015 0.000 0.272 22 L C 0.798 177.662 176.870 -0.010 0.000 1.157 22 L CA -0.165 54.649 54.840 -0.042 0.000 0.889 22 L CB -0.087 41.884 42.059 -0.148 0.000 1.158 22 L HN 0.582 nan 8.230 nan 0.000 0.473 23 N N 1.519 120.218 118.700 -0.002 0.000 2.687 23 N HA 0.073 4.804 4.740 -0.015 0.000 0.275 23 N C -0.831 174.701 175.510 0.037 0.000 1.789 23 N CA -0.038 53.023 53.050 0.017 0.000 0.806 23 N CB 0.979 39.477 38.487 0.018 0.000 1.256 23 N HN 0.396 nan 8.380 nan 0.000 0.500 24 S N 1.411 117.130 115.700 0.030 0.000 2.062 24 S HA 0.358 4.819 4.470 -0.015 0.000 0.163 24 S C -1.698 172.928 174.600 0.043 0.000 1.612 24 S CA -1.364 56.881 58.200 0.075 0.000 1.251 24 S CB 0.438 63.650 63.200 0.020 0.000 1.174 24 S HN 0.282 nan 8.310 nan 0.000 0.428 25 P HA -0.175 nan 4.420 nan 0.000 0.220 25 P C 1.462 178.793 177.300 0.052 0.000 1.148 25 P CA 1.115 64.248 63.100 0.054 0.000 0.803 25 P CB -0.327 31.411 31.700 0.064 0.000 0.782 26 H N 1.719 120.790 119.070 0.002 0.000 2.422 26 H HA -0.089 4.459 4.556 -0.015 0.000 0.298 26 H C 0.701 176.032 175.328 0.005 0.000 1.098 26 H CA 1.596 57.647 56.048 0.004 0.000 1.315 26 H CB -1.330 28.434 29.762 0.003 0.000 1.382 26 H HN 0.356 nan 8.280 nan 0.000 0.523 27 N N -0.046 118.333 118.700 -0.534 0.000 2.365 27 N HA 0.162 4.893 4.740 -0.015 0.000 0.257 27 N C -0.569 174.822 175.510 -0.198 0.000 1.287 27 N CA -0.486 52.352 53.050 -0.353 0.000 0.882 27 N CB 0.612 38.829 38.487 -0.450 0.000 1.250 27 N HN 0.007 nan 8.380 nan 0.000 0.507 28 R N 1.045 121.466 120.500 -0.132 0.000 3.422 28 R HA -0.174 4.157 4.340 -0.015 0.000 0.267 28 R C -0.682 175.550 176.300 -0.113 0.000 1.074 28 R CA 0.487 56.538 56.100 -0.082 0.000 0.718 28 R CB -2.066 28.205 30.300 -0.048 0.000 1.157 28 R HN 0.489 nan 8.270 nan 0.000 0.440 29 N N -2.906 115.714 118.700 -0.132 0.000 2.735 29 N HA -0.200 4.531 4.740 -0.015 0.000 0.248 29 N C 0.010 175.424 175.510 -0.160 0.000 1.083 29 N CA 1.363 54.323 53.050 -0.151 0.000 0.703 29 N CB -1.057 37.316 38.487 -0.191 0.000 1.005 29 N HN 0.656 nan 8.380 nan 0.000 0.550 30 A N -0.139 122.593 122.820 -0.147 0.000 2.406 30 A HA 0.418 4.729 4.320 -0.015 0.000 0.243 30 A C 1.052 178.582 177.584 -0.091 0.000 1.082 30 A CA -0.210 51.759 52.037 -0.113 0.000 0.786 30 A CB 0.297 19.233 19.000 -0.106 0.000 1.029 30 A HN 0.322 nan 8.150 nan 0.000 0.495 31 L N 2.735 123.917 121.223 -0.068 0.000 2.437 31 L HA 0.115 4.446 4.340 -0.015 0.000 0.243 31 L C 1.037 177.890 176.870 -0.029 0.000 1.346 31 L CA -0.207 54.605 54.840 -0.047 0.000 1.233 31 L CB -1.087 40.951 42.059 -0.036 0.000 1.436 31 L HN 0.754 nan 8.230 nan 0.000 0.416 32 S N -1.936 113.751 115.700 -0.022 0.000 2.600 32 S HA 0.109 4.570 4.470 -0.015 0.000 0.265 32 S C 1.562 176.167 174.600 0.008 0.000 1.325 32 S CA -0.125 58.073 58.200 -0.002 0.000 1.002 32 S CB 1.053 64.264 63.200 0.018 0.000 0.921 32 S HN 0.562 nan 8.310 nan 0.000 0.554 33 T N -0.425 114.136 114.554 0.011 0.000 2.720 33 T HA -0.105 4.236 4.350 -0.015 0.000 0.268 33 T C 2.000 176.717 174.700 0.027 0.000 1.037 33 T CA 1.146 63.256 62.100 0.017 0.000 1.144 33 T CB -1.106 67.768 68.868 0.009 0.000 0.864 33 T HN 0.882 nan 8.240 nan 0.000 0.444 34 A N 1.516 124.353 122.820 0.028 0.000 1.877 34 A HA 0.151 4.462 4.320 -0.015 0.000 0.216 34 A C 2.373 179.978 177.584 0.035 0.000 1.186 34 A CA 1.437 53.493 52.037 0.031 0.000 0.620 34 A CB -0.973 18.046 19.000 0.032 0.000 0.822 34 A HN 0.507 nan 8.150 nan 0.000 0.443 35 L N -0.207 121.034 121.223 0.030 0.000 2.046 35 L HA -0.143 4.188 4.340 -0.015 0.000 0.208 35 L C 2.387 179.271 176.870 0.023 0.000 1.077 35 L CA 1.562 56.414 54.840 0.019 0.000 0.747 35 L CB -0.213 41.844 42.059 -0.003 0.000 0.896 35 L HN 0.201 nan 8.230 nan 0.000 0.432 36 V N -0.740 119.194 119.914 0.035 0.000 2.295 36 V HA -0.291 3.820 4.120 -0.015 0.000 0.246 36 V C 2.598 178.786 176.094 0.157 0.000 1.049 36 V CA 2.032 64.374 62.300 0.071 0.000 1.024 36 V CB -0.554 31.319 31.823 0.084 0.000 0.648 36 V HN 0.484 nan 8.190 nan 0.000 0.447 37 S N -0.630 115.147 115.700 0.129 0.000 2.370 37 S HA -0.294 4.166 4.470 -0.015 0.000 0.226 37 S C 1.984 176.652 174.600 0.113 0.000 1.033 37 S CA 1.711 59.986 58.200 0.125 0.000 1.011 37 S CB -0.345 62.888 63.200 0.054 0.000 0.852 37 S HN 0.674 nan 8.310 nan 0.000 0.457 38 Q N 0.349 120.192 119.800 0.072 0.000 2.167 38 Q HA 0.046 4.377 4.340 -0.015 0.000 0.202 38 Q C 2.150 178.187 176.000 0.060 0.000 0.970 38 Q CA 0.796 56.633 55.803 0.057 0.000 0.855 38 Q CB -0.240 28.523 28.738 0.042 0.000 0.911 38 Q HN 0.459 nan 8.270 nan 0.000 0.438 39 L N -0.123 121.126 121.223 0.042 0.000 2.056 39 L HA -0.204 4.126 4.340 -0.015 0.000 0.207 39 L C 2.394 179.262 176.870 -0.004 0.000 1.078 39 L CA 1.129 55.970 54.840 0.001 0.000 0.749 39 L CB -0.589 41.432 42.059 -0.062 0.000 0.901 39 L HN 0.418 nan 8.230 nan 0.000 0.433 40 H N -0.731 118.353 119.070 0.024 0.000 2.319 40 H HA -0.255 4.292 4.556 -0.015 0.000 0.297 40 H C 2.245 177.584 175.328 0.018 0.000 1.097 40 H CA 2.086 58.145 56.048 0.019 0.000 1.285 40 H CB 0.019 29.788 29.762 0.011 0.000 1.368 40 H HN 0.285 nan 8.280 nan 0.000 0.495 41 Q N 0.613 120.493 119.800 0.134 0.000 2.119 41 Q HA -0.047 4.284 4.340 -0.015 0.000 0.201 41 Q C 2.545 178.571 176.000 0.043 0.000 0.972 41 Q CA 1.514 57.354 55.803 0.062 0.000 0.847 41 Q CB -0.648 28.108 28.738 0.030 0.000 0.903 41 Q HN 0.480 nan 8.270 nan 0.000 0.433 42 G N 0.275 109.120 108.800 0.076 0.000 2.418 42 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.217 42 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.217 42 G C 1.329 176.331 174.900 0.171 0.000 1.158 42 G CA 0.906 46.096 45.100 0.151 0.000 0.771 42 G HN 0.390 nan 8.290 nan 0.000 0.545 43 L N -0.334 120.951 121.223 0.103 0.000 2.083 43 L HA -0.024 4.307 4.340 -0.015 0.000 0.209 43 L C 2.918 179.836 176.870 0.079 0.000 1.083 43 L CA 1.251 56.140 54.840 0.082 0.000 0.752 43 L CB -0.324 41.756 42.059 0.035 0.000 0.899 43 L HN 0.169 nan 8.230 nan 0.000 0.433 44 R N 0.081 120.621 120.500 0.066 0.000 2.075 44 R HA -0.165 4.166 4.340 -0.015 0.000 0.232 44 R C 1.914 178.231 176.300 0.028 0.000 1.126 44 R CA 1.702 57.828 56.100 0.043 0.000 0.963 44 R CB -0.088 30.232 30.300 0.034 0.000 0.858 44 R HN 0.297 nan 8.270 nan 0.000 0.435 45 D N 0.283 120.685 120.400 0.004 0.000 2.117 45 D HA -0.142 4.489 4.640 -0.015 0.000 0.197 45 D C 1.718 178.059 176.300 0.070 0.000 0.987 45 D CA 1.526 55.487 54.000 -0.065 0.000 0.829 45 D CB -0.293 40.302 40.800 -0.342 0.000 0.961 45 D HN 0.378 nan 8.370 nan 0.000 0.460 46 A N 0.435 123.387 122.820 0.220 0.000 1.877 46 A HA -0.186 4.125 4.320 -0.015 0.000 0.216 46 A C 2.353 180.003 177.584 0.111 0.000 1.186 46 A CA 2.158 54.331 52.037 0.226 0.000 0.620 46 A CB -0.855 18.260 19.000 0.191 0.000 0.822 46 A HN 0.228 nan 8.150 nan 0.000 0.443 47 S N 0.014 115.760 115.700 0.076 0.000 2.399 47 S HA -0.150 4.311 4.470 -0.015 0.000 0.231 47 S C 2.223 176.845 174.600 0.037 0.000 1.022 47 S CA 1.977 60.205 58.200 0.047 0.000 0.983 47 S CB -0.498 62.724 63.200 0.036 0.000 0.803 47 S HN 0.878 nan 8.310 nan 0.000 0.480 48 S N 0.020 115.740 115.700 0.034 0.000 2.481 48 S HA -0.006 4.455 4.470 -0.015 0.000 0.231 48 S C 0.480 175.095 174.600 0.024 0.000 0.996 48 S CA 0.354 58.566 58.200 0.020 0.000 0.942 48 S CB -0.357 62.846 63.200 0.005 0.000 0.768 48 S HN 0.499 nan 8.310 nan 0.000 0.520 49 D N 2.612 123.037 120.400 0.042 0.000 2.347 49 D HA 0.354 4.985 4.640 -0.015 0.000 0.235 49 D C -1.923 174.400 176.300 0.038 0.000 1.149 49 D CA -2.461 51.566 54.000 0.045 0.000 0.850 49 D CB 1.705 42.552 40.800 0.078 0.000 1.061 49 D HN 0.032 nan 8.370 nan 0.000 0.487 50 P HA -0.021 nan 4.420 nan 0.000 0.225 50 P C 0.772 178.084 177.300 0.021 0.000 1.148 50 P CA 0.623 63.735 63.100 0.021 0.000 0.779 50 P CB 0.254 31.963 31.700 0.015 0.000 0.780 51 A N -0.859 121.976 122.820 0.025 0.000 2.167 51 A HA 0.052 4.363 4.320 -0.015 0.000 0.214 51 A C 0.968 178.566 177.584 0.022 0.000 1.151 51 A CA 0.471 52.521 52.037 0.022 0.000 0.735 51 A CB -0.696 18.318 19.000 0.024 0.000 0.802 51 A HN 0.051 nan 8.150 nan 0.000 0.467 52 V N 0.552 120.483 119.914 0.029 0.000 2.432 52 V HA 0.234 4.345 4.120 -0.015 0.000 0.275 52 V C 1.020 177.125 176.094 0.018 0.000 1.043 52 V CA -0.194 62.121 62.300 0.025 0.000 0.925 52 V CB 0.945 32.794 31.823 0.043 0.000 0.985 52 V HN 0.490 nan 8.190 nan 0.000 0.466 53 R N 2.958 123.464 120.500 0.010 0.000 2.446 53 R HA 0.446 4.777 4.340 -0.015 0.000 0.254 53 R C -0.358 175.945 176.300 0.005 0.000 0.918 53 R CA 0.177 56.281 56.100 0.007 0.000 1.069 53 R CB 1.564 31.867 30.300 0.005 0.000 1.194 53 R HN 0.496 nan 8.270 nan 0.000 0.534 54 V N 0.352 120.267 119.914 0.001 0.000 3.077 54 V HA 0.380 4.491 4.120 -0.015 0.000 0.299 54 V C -1.617 174.471 176.094 -0.009 0.000 1.276 54 V CA -0.785 61.514 62.300 -0.002 0.000 0.993 54 V CB 2.642 34.463 31.823 -0.004 0.000 1.076 54 V HN -0.240 nan 8.190 nan 0.000 0.434 55 V N 5.615 125.525 119.914 -0.006 0.000 2.513 55 V HA 0.611 4.722 4.120 -0.015 0.000 0.299 55 V C -0.376 175.712 176.094 -0.011 0.000 1.035 55 V CA -0.591 61.700 62.300 -0.015 0.000 0.889 55 V CB 1.964 33.787 31.823 0.000 0.000 0.988 55 V HN 0.683 nan 8.190 nan 0.000 0.440 56 V N 5.464 125.365 119.914 -0.022 0.000 2.398 56 V HA 0.403 4.514 4.120 -0.015 0.000 0.286 56 V C -0.349 175.754 176.094 0.015 0.000 1.026 56 V CA -0.560 61.739 62.300 -0.002 0.000 0.868 56 V CB 1.569 33.385 31.823 -0.013 0.000 0.982 56 V HN 0.640 nan 8.190 nan 0.000 0.443 57 L N 5.935 127.194 121.223 0.059 0.000 2.259 57 L HA 0.810 5.141 4.340 -0.015 0.000 0.288 57 L C 0.265 177.246 176.870 0.185 0.000 1.051 57 L CA 0.298 55.203 54.840 0.109 0.000 0.824 57 L CB 0.399 42.545 42.059 0.145 0.000 1.206 57 L HN 0.768 nan 8.230 nan 0.000 0.429 58 A N 3.897 126.803 122.820 0.144 0.000 2.312 58 A HA 0.899 5.209 4.320 -0.015 0.000 0.310 58 A C -1.238 176.468 177.584 0.204 0.000 1.139 58 A CA -0.261 51.875 52.037 0.164 0.000 0.886 58 A CB 0.933 19.956 19.000 0.039 0.000 1.350 58 A HN 0.943 nan 8.150 nan 0.000 0.479 59 H N -2.254 116.857 119.070 0.069 0.000 3.012 59 H HA 0.694 5.241 4.556 -0.015 0.000 0.367 59 H C -0.418 174.911 175.328 0.001 0.000 1.211 59 H CA -0.114 55.939 56.048 0.007 0.000 1.139 59 H CB 1.032 30.794 29.762 -0.001 0.000 1.838 59 H HN 0.706 nan 8.280 nan 0.000 0.550 60 T N -0.025 114.530 114.554 0.002 0.000 2.881 60 T HA 0.646 4.986 4.350 -0.015 0.000 0.278 60 T C 0.895 175.647 174.700 0.086 0.000 0.982 60 T CA -0.040 62.041 62.100 -0.032 0.000 0.989 60 T CB 0.892 69.755 68.868 -0.007 0.000 1.058 60 T HN 1.752 nan 8.240 nan 0.000 0.529 61 G N -0.007 108.816 108.800 0.039 0.000 2.796 61 G HA2 0.103 4.054 3.960 -0.015 0.000 0.226 61 G HA3 0.103 4.054 3.960 -0.015 0.000 0.226 61 G C 0.665 175.640 174.900 0.125 0.000 1.381 61 G CA -0.115 45.029 45.100 0.074 0.000 0.867 61 G HN 1.586 nan 8.290 nan 0.000 0.552 62 G N -1.259 107.587 108.800 0.077 0.000 2.985 62 G HA2 0.426 4.377 3.960 -0.015 0.000 0.209 62 G HA3 0.426 4.377 3.960 -0.015 0.000 0.209 62 G C 0.615 175.507 174.900 -0.014 0.000 1.165 62 G CA 1.596 46.715 45.100 0.033 0.000 0.776 62 G HN 1.071 nan 8.290 nan 0.000 0.541 63 T N 0.090 114.658 114.554 0.023 0.000 2.812 63 T HA 0.287 4.628 4.350 -0.015 0.000 0.282 63 T C 0.248 174.801 174.700 -0.244 0.000 0.990 63 T CA -0.670 61.394 62.100 -0.060 0.000 0.960 63 T CB 1.948 70.819 68.868 0.005 0.000 0.948 63 T HN 0.103 nan 8.240 nan 0.000 0.438 64 F N 2.573 122.142 119.950 -0.634 0.000 2.051 64 F HA 0.158 4.678 4.527 -0.013 0.000 0.296 64 F C 0.928 176.509 175.800 -0.365 0.000 1.122 64 F CA 0.870 58.362 58.000 -0.848 0.000 1.201 64 F CB 0.302 38.887 39.000 -0.692 0.000 0.978 64 F HN 0.593 nan 8.300 nan 0.000 0.472 65 C N 0.185 119.320 119.300 -0.275 0.000 3.178 65 C HA 0.611 5.062 4.460 -0.015 0.000 0.428 65 C C 0.381 175.318 174.990 -0.088 0.000 0.967 65 C CA -0.397 58.468 59.018 -0.255 0.000 1.205 65 C CB 0.380 27.895 27.740 -0.374 0.000 1.584 65 C HN 0.595 nan 8.230 nan 0.000 0.591 66 A N 3.541 126.315 122.820 -0.076 0.000 2.430 66 A HA 0.736 5.047 4.320 -0.015 0.000 0.243 66 A C 1.199 178.774 177.584 -0.014 0.000 1.254 66 A CA 1.271 53.288 52.037 -0.033 0.000 0.914 66 A CB -0.531 18.449 19.000 -0.033 0.000 0.998 66 A HN 2.747 nan 8.150 nan 0.000 0.515 67 G N -0.954 107.834 108.800 -0.020 0.000 2.378 67 G HA2 0.412 4.363 3.960 -0.015 0.000 0.198 67 G HA3 0.412 4.363 3.960 -0.015 0.000 0.198 67 G C 0.200 175.086 174.900 -0.023 0.000 1.223 67 G CA -0.338 44.760 45.100 -0.002 0.000 1.088 67 G HN 1.523 nan 8.290 nan 0.000 0.530 68 A N -0.030 122.779 122.820 -0.018 0.000 2.445 68 A HA 0.544 4.854 4.320 -0.015 0.000 0.242 68 A C 0.567 178.134 177.584 -0.027 0.000 1.075 68 A CA 1.096 53.114 52.037 -0.030 0.000 0.777 68 A CB 0.349 19.323 19.000 -0.044 0.000 1.013 68 A HN 0.983 nan 8.150 nan 0.000 0.493 82 A N 0.023 122.925 122.820 0.137 0.000 1.933 82 A HA 0.161 4.472 4.320 -0.015 0.000 0.218 82 A C 1.946 179.627 177.584 0.163 0.000 1.175 82 A CA 2.362 54.498 52.037 0.165 0.000 0.628 82 A CB -1.012 18.124 19.000 0.225 0.000 0.814 82 A HN 1.109 nan 8.150 nan 0.000 0.444 83 Y N 1.087 121.435 120.300 0.080 0.000 2.145 83 Y HA -0.239 4.302 4.550 -0.015 0.000 0.286 83 Y C 1.954 177.864 175.900 0.017 0.000 1.145 83 Y CA 2.112 60.247 58.100 0.058 0.000 1.148 83 Y CB -0.081 38.408 38.460 0.050 0.000 0.981 83 Y HN 0.350 nan 8.280 nan 0.000 0.507 84 D N -0.038 120.456 120.400 0.156 0.000 2.117 84 D HA -0.213 4.418 4.640 -0.015 0.000 0.197 84 D C 2.204 178.468 176.300 -0.058 0.000 0.987 84 D CA 1.817 55.853 54.000 0.060 0.000 0.829 84 D CB -0.340 40.517 40.800 0.095 0.000 0.961 84 D HN 0.461 nan 8.370 nan 0.000 0.460 85 M N 0.498 120.064 119.600 -0.056 0.000 2.132 85 M HA -0.103 4.368 4.480 -0.015 0.000 0.263 85 M C 2.302 178.481 176.300 -0.202 0.000 1.065 85 M CA 1.251 56.491 55.300 -0.100 0.000 1.122 85 M CB -0.066 32.492 32.600 -0.070 0.000 1.365 85 M HN -0.035 nan 8.290 nan 0.000 0.411 86 A N -0.600 122.049 122.820 -0.285 0.000 1.898 86 A HA -0.120 4.191 4.320 -0.015 0.000 0.216 86 A C 2.249 179.626 177.584 -0.344 0.000 1.181 86 A CA 1.596 53.382 52.037 -0.419 0.000 0.620 86 A CB -1.057 17.663 19.000 -0.467 0.000 0.819 86 A HN 0.316 nan 8.150 nan 0.000 0.442 87 V N 0.125 119.806 119.914 -0.388 0.000 2.407 87 V HA -0.187 3.924 4.120 -0.015 0.000 0.248 87 V C 2.357 178.347 176.094 -0.173 0.000 1.055 87 V CA 2.463 64.574 62.300 -0.316 0.000 1.049 87 V CB -0.500 31.086 31.823 -0.394 0.000 0.662 87 V HN 0.579 nan 8.190 nan 0.000 0.455 88 E N -0.303 119.811 120.200 -0.143 0.000 2.152 88 E HA -0.151 4.190 4.350 -0.015 0.000 0.192 88 E C 2.368 178.917 176.600 -0.085 0.000 0.983 88 E CA 0.768 57.116 56.400 -0.087 0.000 0.818 88 E CB -0.204 29.459 29.700 -0.061 0.000 0.758 88 E HN 0.591 nan 8.360 nan 0.000 0.467 89 R N 0.536 120.961 120.500 -0.124 0.000 2.091 89 R HA -0.112 4.219 4.340 -0.015 0.000 0.238 89 R C 2.340 178.586 176.300 -0.090 0.000 1.136 89 R CA 1.286 57.316 56.100 -0.115 0.000 0.959 89 R CB -0.308 29.886 30.300 -0.177 0.000 0.856 89 R HN 0.075 nan 8.270 nan 0.000 0.437 90 A N 1.253 124.007 122.820 -0.111 0.000 1.873 90 A HA -0.161 4.150 4.320 -0.015 0.000 0.215 90 A C 2.116 179.678 177.584 -0.037 0.000 1.186 90 A CA 1.148 53.138 52.037 -0.078 0.000 0.616 90 A CB -0.362 18.579 19.000 -0.098 0.000 0.823 90 A HN 0.229 nan 8.150 nan 0.000 0.442 91 R N -0.314 120.165 120.500 -0.035 0.000 2.081 91 R HA -0.151 4.180 4.340 -0.015 0.000 0.235 91 R C 2.086 178.406 176.300 0.032 0.000 1.131 91 R CA 1.639 57.740 56.100 0.002 0.000 0.960 91 R CB -0.355 29.943 30.300 -0.004 0.000 0.856 91 R HN 0.682 nan 8.270 nan 0.000 0.436 92 E N 0.235 120.446 120.200 0.019 0.000 2.110 92 E HA -0.216 4.125 4.350 -0.015 0.000 0.193 92 E C 1.877 178.526 176.600 0.081 0.000 0.988 92 E CA 1.210 57.639 56.400 0.049 0.000 0.804 92 E CB -0.064 29.650 29.700 0.024 0.000 0.745 92 E HN 0.109 nan 8.360 nan 0.000 0.458 93 M N 0.901 120.531 119.600 0.049 0.000 2.086 93 M HA -0.101 4.370 4.480 -0.015 0.000 0.261 93 M C 2.099 178.465 176.300 0.110 0.000 1.067 93 M CA 1.746 57.083 55.300 0.061 0.000 1.116 93 M CB -0.390 32.226 32.600 0.027 0.000 1.348 93 M HN 0.076 nan 8.290 nan 0.000 0.407 94 A N -0.328 122.560 122.820 0.113 0.000 1.908 94 A HA -0.015 4.296 4.320 -0.015 0.000 0.218 94 A C 2.361 180.128 177.584 0.304 0.000 1.181 94 A CA 2.213 54.379 52.037 0.215 0.000 0.627 94 A CB -1.461 17.622 19.000 0.138 0.000 0.818 94 A HN 0.645 nan 8.150 nan 0.000 0.445 95 A N -0.784 122.159 122.820 0.205 0.000 1.969 95 A HA 0.030 4.341 4.320 -0.015 0.000 0.218 95 A C 2.113 179.839 177.584 0.236 0.000 1.169 95 A CA 1.647 53.805 52.037 0.202 0.000 0.635 95 A CB -0.516 18.578 19.000 0.157 0.000 0.810 95 A HN 0.668 nan 8.150 nan 0.000 0.445 96 L N -0.520 120.820 121.223 0.195 0.000 2.027 96 L HA -0.092 4.239 4.340 -0.015 0.000 0.206 96 L C 2.474 179.349 176.870 0.009 0.000 1.074 96 L CA 2.059 56.900 54.840 0.002 0.000 0.745 96 L CB -0.532 41.508 42.059 -0.031 0.000 0.898 96 L HN 0.426 nan 8.230 nan 0.000 0.433 97 M N -0.968 118.702 119.600 0.116 0.000 2.108 97 M HA -0.253 4.218 4.480 -0.015 0.000 0.261 97 M C 2.502 178.826 176.300 0.039 0.000 1.066 97 M CA 1.940 57.336 55.300 0.159 0.000 1.107 97 M CB -0.502 32.308 32.600 0.349 0.000 1.356 97 M HN 0.242 nan 8.290 nan 0.000 0.406 98 R N 0.438 120.920 120.500 -0.031 0.000 2.096 98 R HA -0.118 4.212 4.340 -0.015 0.000 0.235 98 R C 2.191 178.395 176.300 -0.159 0.000 1.127 98 R CA 1.511 57.410 56.100 -0.334 0.000 0.968 98 R CB -0.229 29.881 30.300 -0.317 0.000 0.861 98 R HN 0.377 nan 8.270 nan 0.000 0.440 99 A N 0.889 123.686 122.820 -0.039 0.000 1.902 99 A HA -0.152 4.159 4.320 -0.015 0.000 0.217 99 A C 2.099 179.659 177.584 -0.041 0.000 1.181 99 A CA 1.407 53.437 52.037 -0.012 0.000 0.623 99 A CB -0.461 18.554 19.000 0.026 0.000 0.818 99 A HN 0.346 nan 8.150 nan 0.000 0.443 100 I N -0.490 120.050 120.570 -0.051 0.000 2.179 100 I HA -0.204 3.957 4.170 -0.015 0.000 0.242 100 I C 2.312 178.408 176.117 -0.036 0.000 1.088 100 I CA 1.172 62.455 61.300 -0.030 0.000 1.357 100 I CB -0.339 37.658 38.000 -0.004 0.000 1.051 100 I HN 0.148 nan 8.210 nan 0.000 0.409 101 V N 0.582 120.453 119.914 -0.072 0.000 2.407 101 V HA -0.254 3.857 4.120 -0.015 0.000 0.248 101 V C 2.169 178.210 176.094 -0.088 0.000 1.055 101 V CA 1.806 64.051 62.300 -0.091 0.000 1.049 101 V CB -0.675 31.044 31.823 -0.174 0.000 0.662 101 V HN 0.442 nan 8.190 nan 0.000 0.455 102 E N -0.218 119.924 120.200 -0.097 0.000 2.358 102 E HA -0.000 4.341 4.350 -0.015 0.000 0.195 102 E C 1.246 177.825 176.600 -0.034 0.000 1.010 102 E CA 0.153 56.512 56.400 -0.069 0.000 0.856 102 E CB 0.109 29.767 29.700 -0.071 0.000 0.795 102 E HN 0.457 nan 8.360 nan 0.000 0.504 103 S N 0.818 116.503 115.700 -0.024 0.000 2.560 103 S HA -0.050 4.411 4.470 -0.015 0.000 0.284 103 S C 1.296 175.894 174.600 -0.004 0.000 1.327 103 S CA -0.310 57.886 58.200 -0.007 0.000 1.055 103 S CB 0.708 63.909 63.200 0.000 0.000 0.868 103 S HN 0.322 nan 8.310 nan 0.000 0.506 104 R N 3.705 124.206 120.500 0.002 0.000 2.193 104 R HA 0.017 4.348 4.340 -0.015 0.000 0.229 104 R C 0.058 176.361 176.300 0.005 0.000 1.110 104 R CA 0.984 57.085 56.100 0.003 0.000 0.988 104 R CB -0.514 29.790 30.300 0.006 0.000 0.871 104 R HN 0.537 nan 8.270 nan 0.000 0.458 105 L N 2.449 123.677 121.223 0.008 0.000 2.289 105 L HA 0.425 4.756 4.340 -0.015 0.000 0.285 105 L C -2.210 174.664 176.870 0.007 0.000 1.049 105 L CA -2.826 52.019 54.840 0.009 0.000 0.804 105 L CB 1.401 43.469 42.059 0.015 0.000 1.195 105 L HN -0.104 nan 8.230 nan 0.000 0.428 106 P HA 0.017 nan 4.420 nan 0.000 0.265 106 P C -0.943 176.361 177.300 0.007 0.000 1.193 106 P CA -0.001 63.102 63.100 0.005 0.000 0.765 106 P CB 0.648 32.350 31.700 0.004 0.000 0.823 107 V N 5.535 125.455 119.914 0.011 0.000 2.409 107 V HA 0.398 4.509 4.120 -0.015 0.000 0.291 107 V C 0.229 176.333 176.094 0.018 0.000 1.020 107 V CA -0.412 61.898 62.300 0.016 0.000 0.848 107 V CB 1.406 33.241 31.823 0.021 0.000 0.990 107 V HN 0.368 nan 8.190 nan 0.000 0.430 108 I N 4.084 124.664 120.570 0.017 0.000 2.355 108 I HA 0.653 4.814 4.170 -0.015 0.000 0.288 108 I C 0.550 176.682 176.117 0.025 0.000 0.999 108 I CA -0.556 60.753 61.300 0.014 0.000 1.163 108 I CB 1.754 39.757 38.000 0.005 0.000 1.316 108 I HN 0.668 nan 8.210 nan 0.000 0.454 109 A N 5.202 128.031 122.820 0.015 0.000 2.363 109 A HA 0.750 5.061 4.320 -0.015 0.000 0.270 109 A C 0.167 177.744 177.584 -0.012 0.000 1.121 109 A CA -0.358 51.687 52.037 0.013 0.000 0.800 109 A CB 0.558 19.515 19.000 -0.072 0.000 1.052 109 A HN 0.831 nan 8.150 nan 0.000 0.493 110 A N 3.488 126.332 122.820 0.040 0.000 2.399 110 A HA 0.619 4.930 4.320 -0.015 0.000 0.327 110 A C -0.460 177.178 177.584 0.090 0.000 1.367 110 A CA -0.304 51.756 52.037 0.038 0.000 0.842 110 A CB -0.198 18.826 19.000 0.041 0.000 1.142 110 A HN 0.704 nan 8.150 nan 0.000 0.495 111 I N 1.657 122.218 120.570 -0.016 0.000 2.354 111 I HA 0.364 4.525 4.170 -0.015 0.000 0.292 111 I C -0.475 175.684 176.117 0.070 0.000 0.989 111 I CA -0.186 61.091 61.300 -0.038 0.000 1.188 111 I CB 1.942 39.741 38.000 -0.334 0.000 1.342 111 I HN 0.501 nan 8.210 nan 0.000 0.457 112 D N 4.966 125.540 120.400 0.289 0.000 2.735 112 D HA 0.553 5.184 4.640 -0.015 0.000 0.291 112 D C -0.295 176.047 176.300 0.070 0.000 1.205 112 D CA 0.075 54.130 54.000 0.092 0.000 0.777 112 D CB 0.756 41.568 40.800 0.020 0.000 1.234 112 D HN 0.770 nan 8.370 nan 0.000 0.520 113 G N 0.095 108.819 108.800 -0.127 0.000 2.321 113 G HA2 0.151 4.102 3.960 -0.015 0.000 0.296 113 G HA3 0.151 4.102 3.960 -0.015 0.000 0.296 113 G C -1.283 173.326 174.900 -0.485 0.000 1.287 113 G CA -0.912 43.997 45.100 -0.317 0.000 0.846 113 G HN 0.152 nan 8.290 nan 0.000 0.508 114 H N -0.719 118.205 119.070 -0.243 0.000 2.652 114 H HA 0.476 5.022 4.556 -0.016 0.000 0.349 114 H C -0.275 174.846 175.328 -0.345 0.000 1.099 114 H CA 0.127 55.983 56.048 -0.320 0.000 1.417 114 H CB 1.520 31.164 29.762 -0.196 0.000 1.457 114 H HN 0.261 nan 8.280 nan 0.000 0.568 115 V N 5.408 125.095 119.914 -0.377 0.000 2.444 115 V HA 0.391 4.502 4.120 -0.015 0.000 0.294 115 V C 0.116 176.038 176.094 -0.286 0.000 1.022 115 V CA -0.766 61.306 62.300 -0.382 0.000 0.850 115 V CB 1.481 32.907 31.823 -0.662 0.000 0.992 115 V HN 0.665 nan 8.190 nan 0.000 0.426 116 R N 2.746 123.205 120.500 -0.067 0.000 2.808 116 R HA 0.870 5.201 4.340 -0.015 0.000 0.272 116 R C 0.449 176.903 176.300 0.256 0.000 0.995 116 R CA 0.081 56.278 56.100 0.162 0.000 0.917 116 R CB 1.785 32.125 30.300 0.067 0.000 1.217 116 R HN 0.996 nan 8.270 nan 0.000 0.471 117 A N 0.866 123.884 122.820 0.330 0.000 5.395 117 A HA -0.331 3.980 4.320 -0.015 0.000 0.324 117 A C 1.560 179.278 177.584 0.223 0.000 1.813 117 A CA 1.887 54.033 52.037 0.182 0.000 0.714 117 A CB -2.001 17.037 19.000 0.064 0.000 1.374 117 A HN 1.000 nan 8.150 nan 0.000 0.390 118 G N -1.107 107.763 108.800 0.116 0.000 2.485 118 G HA2 0.100 4.051 3.960 -0.015 0.000 0.221 118 G HA3 0.100 4.051 3.960 -0.015 0.000 0.221 118 G C 1.805 176.792 174.900 0.145 0.000 1.115 118 G CA 1.943 47.106 45.100 0.105 0.000 0.751 118 G HN 2.052 nan 8.290 nan 0.000 0.567 119 G N 0.444 109.328 108.800 0.140 0.000 2.475 119 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.220 119 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.220 119 G C 1.539 176.561 174.900 0.204 0.000 1.125 119 G CA 0.755 45.945 45.100 0.149 0.000 0.755 119 G HN 0.398 nan 8.290 nan 0.000 0.565 120 F N 1.481 121.511 119.950 0.134 0.000 2.161 120 F HA 0.008 4.523 4.527 -0.019 0.000 0.300 120 F C 2.856 178.730 175.800 0.123 0.000 1.089 120 F CA 1.104 59.185 58.000 0.135 0.000 1.282 120 F CB -0.345 38.721 39.000 0.111 0.000 1.010 120 F HN 0.198 nan 8.300 nan 0.000 0.485 121 G N -0.081 108.893 108.800 0.290 0.000 2.408 121 G HA2 -0.175 3.775 3.960 -0.015 0.000 0.217 121 G HA3 -0.175 3.775 3.960 -0.015 0.000 0.217 121 G C 1.727 176.739 174.900 0.186 0.000 1.150 121 G CA 0.656 45.878 45.100 0.204 0.000 0.776 121 G HN 0.288 nan 8.290 nan 0.000 0.542 122 L N 0.267 121.605 121.223 0.191 0.000 2.017 122 L HA -0.106 4.225 4.340 -0.015 0.000 0.208 122 L C 3.015 179.999 176.870 0.190 0.000 1.073 122 L CA 0.686 55.645 54.840 0.199 0.000 0.745 122 L CB -0.687 41.524 42.059 0.254 0.000 0.894 122 L HN 0.089 nan 8.230 nan 0.000 0.432 123 V N 0.417 120.433 119.914 0.169 0.000 2.287 123 V HA -0.244 3.867 4.120 -0.015 0.000 0.248 123 V C 2.660 178.802 176.094 0.081 0.000 1.053 123 V CA 2.111 64.440 62.300 0.048 0.000 1.027 123 V CB -1.404 30.394 31.823 -0.043 0.000 0.646 123 V HN 0.590 nan 8.190 nan 0.000 0.447 124 G N -0.542 108.339 108.800 0.135 0.000 2.442 124 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.219 124 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.219 124 G C 1.708 176.681 174.900 0.122 0.000 1.141 124 G CA 1.040 46.221 45.100 0.134 0.000 0.763 124 G HN 0.634 nan 8.290 nan 0.000 0.554 125 A N -0.407 122.492 122.820 0.133 0.000 1.968 125 A HA 0.125 4.436 4.320 -0.015 0.000 0.217 125 A C 1.488 179.118 177.584 0.076 0.000 1.169 125 A CA 0.580 52.689 52.037 0.120 0.000 0.638 125 A CB -0.641 18.435 19.000 0.126 0.000 0.812 125 A HN 0.367 nan 8.150 nan 0.000 0.446 126 C N 1.203 120.544 119.300 0.070 0.000 2.679 126 C HA 0.078 4.529 4.460 -0.015 0.000 0.417 126 C C 1.450 176.460 174.990 0.034 0.000 1.302 126 C CA -0.268 58.778 59.018 0.047 0.000 1.973 126 C CB -0.184 27.582 27.740 0.043 0.000 2.715 126 C HN 0.601 nan 8.230 nan 0.000 0.628 127 D N 0.846 121.260 120.400 0.024 0.000 2.149 127 D HA 0.028 4.659 4.640 -0.015 0.000 0.201 127 D C 0.342 176.650 176.300 0.012 0.000 0.972 127 D CA 1.501 55.511 54.000 0.018 0.000 0.835 127 D CB 0.267 41.075 40.800 0.012 0.000 0.966 127 D HN 0.536 nan 8.370 nan 0.000 0.476 128 I N -0.052 120.524 120.570 0.008 0.000 2.647 128 I HA 0.479 4.640 4.170 -0.015 0.000 0.295 128 I C -0.919 175.194 176.117 -0.006 0.000 1.078 128 I CA -0.920 60.380 61.300 0.001 0.000 1.048 128 I CB 2.519 40.519 38.000 -0.000 0.000 1.239 128 I HN -0.218 nan 8.210 nan 0.000 0.421 129 A N 5.268 128.078 122.820 -0.017 0.000 2.427 129 A HA 0.839 5.150 4.320 -0.015 0.000 0.298 129 A C -1.327 176.236 177.584 -0.034 0.000 1.036 129 A CA -0.515 51.500 52.037 -0.036 0.000 0.701 129 A CB 1.663 20.630 19.000 -0.054 0.000 1.250 129 A HN 0.381 nan 8.150 nan 0.000 0.412 130 V N 1.028 120.920 119.914 -0.035 0.000 2.540 130 V HA 0.839 4.950 4.120 -0.015 0.000 0.302 130 V C 0.284 176.366 176.094 -0.020 0.000 1.035 130 V CA -0.257 62.031 62.300 -0.021 0.000 0.873 130 V CB 1.511 33.326 31.823 -0.013 0.000 0.992 130 V HN 1.431 nan 8.190 nan 0.000 0.428 131 A N 2.926 125.750 122.820 0.007 0.000 2.371 131 A HA 0.935 5.246 4.320 -0.015 0.000 0.311 131 A C 0.163 177.763 177.584 0.027 0.000 1.068 131 A CA -0.048 52.006 52.037 0.028 0.000 0.744 131 A CB 1.673 20.750 19.000 0.129 0.000 1.239 131 A HN 1.083 nan 8.150 nan 0.000 0.435 132 G N 0.580 109.385 108.800 0.008 0.000 2.557 132 G HA2 0.599 4.550 3.960 -0.015 0.000 0.302 132 G HA3 0.599 4.550 3.960 -0.015 0.000 0.302 132 G C -1.560 173.338 174.900 -0.003 0.000 1.311 132 G CA -1.231 43.870 45.100 0.001 0.000 1.030 132 G HN 0.436 nan 8.290 nan 0.000 0.509 133 P HA -0.003 nan 4.420 nan 0.000 0.233 133 P C 1.101 178.384 177.300 -0.027 0.000 1.167 133 P CA 0.581 63.678 63.100 -0.005 0.000 0.770 133 P CB 0.324 32.023 31.700 -0.002 0.000 0.837 134 R N -0.399 120.065 120.500 -0.059 0.000 2.310 134 R HA 0.183 4.514 4.340 -0.015 0.000 0.202 134 R C 0.673 176.852 176.300 -0.201 0.000 0.933 134 R CA 0.073 56.106 56.100 -0.112 0.000 1.054 134 R CB -0.092 30.134 30.300 -0.124 0.000 0.985 134 R HN 0.131 nan 8.270 nan 0.000 0.489 135 S N 1.103 116.699 115.700 -0.174 0.000 2.564 135 S HA 0.198 4.659 4.470 -0.015 0.000 0.278 135 S C 0.270 174.673 174.600 -0.328 0.000 1.333 135 S CA -0.449 57.561 58.200 -0.317 0.000 1.048 135 S CB 1.426 64.481 63.200 -0.240 0.000 0.900 135 S HN 0.328 nan 8.310 nan 0.000 0.505 136 S N 1.485 116.855 115.700 -0.550 0.000 2.588 136 S HA 0.830 5.291 4.470 -0.015 0.000 0.275 136 S C -1.472 172.599 174.600 -0.881 0.000 1.130 136 S CA -0.896 57.050 58.200 -0.423 0.000 0.855 136 S CB 0.784 63.967 63.200 -0.028 0.000 1.116 136 S HN 0.419 nan 8.310 nan 0.000 0.472 137 F N 0.352 120.030 119.950 -0.454 0.000 2.561 137 F HA 0.858 5.382 4.527 -0.005 0.000 0.313 137 F C 0.117 175.629 175.800 -0.479 0.000 1.126 137 F CA -0.484 57.148 58.000 -0.614 0.000 0.918 137 F CB 2.417 40.754 39.000 -1.105 0.000 1.199 137 F HN 1.058 nan 8.300 nan 0.000 0.444 138 A N 3.125 126.048 122.820 0.172 0.000 2.488 138 A HA 0.769 5.080 4.320 -0.015 0.000 0.295 138 A C -1.749 175.984 177.584 0.247 0.000 1.045 138 A CA -0.586 51.574 52.037 0.204 0.000 0.703 138 A CB 1.117 20.183 19.000 0.109 0.000 1.271 138 A HN 0.776 nan 8.150 nan 0.000 0.400 139 L N 3.054 124.350 121.223 0.121 0.000 2.407 139 L HA 0.315 4.646 4.340 -0.015 0.000 0.261 139 L C 1.206 178.066 176.870 -0.016 0.000 1.108 139 L CA -0.029 54.756 54.840 -0.091 0.000 0.995 139 L CB 0.863 42.777 42.059 -0.242 0.000 1.349 139 L HN 0.875 nan 8.230 nan 0.000 0.423 140 T N -3.951 110.600 114.554 -0.005 0.000 3.206 140 T HA 0.103 4.444 4.350 -0.015 0.000 0.253 140 T C 1.196 175.880 174.700 -0.027 0.000 1.042 140 T CA -0.265 61.839 62.100 0.006 0.000 0.931 140 T CB 0.082 68.958 68.868 0.014 0.000 1.029 140 T HN 0.324 nan 8.240 nan 0.000 0.564 141 E N 2.454 122.612 120.200 -0.071 0.000 2.086 141 E HA -0.098 4.243 4.350 -0.015 0.000 0.200 141 E C 2.393 178.963 176.600 -0.050 0.000 1.012 141 E CA 1.745 58.097 56.400 -0.080 0.000 0.812 141 E CB -0.752 28.866 29.700 -0.136 0.000 0.743 141 E HN 0.709 nan 8.360 nan 0.000 0.453 142 A N 0.679 123.471 122.820 -0.046 0.000 1.972 142 A HA -0.187 4.124 4.320 -0.015 0.000 0.219 142 A C 1.941 179.534 177.584 0.014 0.000 1.169 142 A CA 1.425 53.436 52.037 -0.043 0.000 0.635 142 A CB -0.374 18.602 19.000 -0.039 0.000 0.810 142 A HN 0.106 nan 8.150 nan 0.000 0.446 143 R N -0.234 120.317 120.500 0.085 0.000 2.189 143 R HA -0.029 4.302 4.340 -0.015 0.000 0.223 143 R C 1.427 177.907 176.300 0.301 0.000 1.092 143 R CA 1.454 57.682 56.100 0.213 0.000 0.989 143 R CB -0.464 29.928 30.300 0.153 0.000 0.876 143 R HN 0.836 nan 8.270 nan 0.000 0.457 144 I N -4.213 116.454 120.570 0.163 0.000 3.974 144 I HA 0.431 4.592 4.170 -0.015 0.000 0.334 144 I C 0.606 176.808 176.117 0.142 0.000 1.437 144 I CA 0.168 61.571 61.300 0.171 0.000 1.113 144 I CB 0.921 38.931 38.000 0.016 0.000 1.063 144 I HN 0.121 nan 8.210 nan 0.000 0.400 145 G N 1.665 110.491 108.800 0.044 0.000 2.157 145 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.248 145 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.248 145 G C 0.158 175.002 174.900 -0.092 0.000 0.979 145 G CA 0.208 45.241 45.100 -0.111 0.000 0.650 145 G HN 0.789 nan 8.290 nan 0.000 0.529 146 V N -3.324 116.554 119.914 -0.061 0.000 3.344 146 V HA 1.067 5.178 4.120 -0.015 0.000 0.301 146 V C 0.281 176.332 176.094 -0.071 0.000 1.286 146 V CA -0.260 62.011 62.300 -0.049 0.000 1.028 146 V CB 1.458 33.276 31.823 -0.007 0.000 1.223 146 V HN 1.996 nan 8.190 nan 0.000 0.478 147 A N -0.388 122.387 122.820 -0.075 0.000 2.587 147 A HA 0.909 5.220 4.320 -0.015 0.000 0.293 147 A C -3.024 174.462 177.584 -0.163 0.000 1.087 147 A CA -1.448 50.518 52.037 -0.118 0.000 0.692 147 A CB 1.450 20.404 19.000 -0.077 0.000 1.291 147 A HN 0.743 nan 8.150 nan 0.000 0.407 148 P HA 0.349 nan 4.420 nan 0.000 0.226 148 P C 0.751 177.937 177.300 -0.189 0.000 1.783 148 P CA 0.479 63.375 63.100 -0.339 0.000 0.980 148 P CB 0.386 31.651 31.700 -0.725 0.000 1.967 149 A N 2.184 124.942 122.820 -0.103 0.000 1.825 149 A HA -0.127 4.184 4.320 -0.015 0.000 0.214 149 A C 1.986 179.536 177.584 -0.055 0.000 1.206 149 A CA 1.116 53.121 52.037 -0.054 0.000 0.609 149 A CB -1.109 17.866 19.000 -0.041 0.000 0.851 149 A HN 0.212 nan 8.150 nan 0.000 0.445 150 I N 1.098 121.631 120.570 -0.062 0.000 2.208 150 I HA -0.245 3.916 4.170 -0.015 0.000 0.245 150 I C 2.521 178.597 176.117 -0.068 0.000 1.097 150 I CA 1.877 63.133 61.300 -0.074 0.000 1.363 150 I CB -1.021 36.946 38.000 -0.056 0.000 1.051 150 I HN 0.620 nan 8.210 nan 0.000 0.413 151 I N -2.035 118.515 120.570 -0.033 0.000 2.756 151 I HA -0.123 4.037 4.170 -0.015 0.000 0.262 151 I C 2.328 178.465 176.117 0.034 0.000 1.225 151 I CA 0.802 62.112 61.300 0.016 0.000 1.472 151 I CB -0.569 37.460 38.000 0.049 0.000 1.094 151 I HN -0.078 nan 8.210 nan 0.000 0.454 152 S N 1.904 117.620 115.700 0.026 0.000 2.419 152 S HA -0.068 4.393 4.470 -0.015 0.000 0.235 152 S C 1.948 176.545 174.600 -0.006 0.000 1.019 152 S CA 1.351 59.597 58.200 0.076 0.000 0.982 152 S CB -0.506 62.753 63.200 0.098 0.000 0.789 152 S HN 0.502 nan 8.310 nan 0.000 0.490 153 L N 1.052 122.203 121.223 -0.119 0.000 2.079 153 L HA -0.159 4.172 4.340 -0.015 0.000 0.210 153 L C 2.721 179.559 176.870 -0.054 0.000 1.081 153 L CA 1.661 56.339 54.840 -0.270 0.000 0.752 153 L CB -0.850 40.734 42.059 -0.790 0.000 0.896 153 L HN 0.507 nan 8.230 nan 0.000 0.433 154 T N -4.810 109.776 114.554 0.052 0.000 2.990 154 T HA 0.156 4.497 4.350 -0.015 0.000 0.249 154 T C 1.720 176.493 174.700 0.121 0.000 1.039 154 T CA -0.164 62.023 62.100 0.145 0.000 1.036 154 T CB -0.029 68.957 68.868 0.197 0.000 0.994 154 T HN 0.118 nan 8.240 nan 0.000 0.489 155 L N 0.551 121.847 121.223 0.121 0.000 2.072 155 L HA 0.205 4.536 4.340 -0.015 0.000 0.205 155 L C 2.608 179.523 176.870 0.076 0.000 1.079 155 L CA 1.002 55.921 54.840 0.133 0.000 0.752 155 L CB -0.542 41.637 42.059 0.200 0.000 0.906 155 L HN 0.218 nan 8.230 nan 0.000 0.436 156 L N -0.143 121.110 121.223 0.051 0.000 2.141 156 L HA -0.115 4.216 4.340 -0.015 0.000 0.209 156 L C -0.149 176.722 176.870 0.001 0.000 1.094 156 L CA 0.875 55.712 54.840 -0.006 0.000 0.763 156 L CB -1.726 40.318 42.059 -0.025 0.000 0.908 156 L HN 0.273 nan 8.230 nan 0.000 0.437 157 P HA -0.094 nan 4.420 nan 0.000 0.226 157 P C 1.070 178.386 177.300 0.027 0.000 1.153 157 P CA 1.194 64.313 63.100 0.031 0.000 0.777 157 P CB 0.124 31.859 31.700 0.058 0.000 0.794 158 K N -1.724 118.695 120.400 0.032 0.000 2.399 158 K HA 0.211 4.522 4.320 -0.015 0.000 0.196 158 K C 0.667 177.275 176.600 0.013 0.000 1.117 158 K CA -0.043 56.260 56.287 0.027 0.000 0.965 158 K CB 0.276 32.802 32.500 0.043 0.000 0.983 158 K HN 0.115 nan 8.250 nan 0.000 0.531 159 L N 2.742 123.971 121.223 0.010 0.000 2.395 159 L HA 0.110 4.441 4.340 -0.015 0.000 0.269 159 L C 0.732 177.584 176.870 -0.029 0.000 1.133 159 L CA -0.548 54.288 54.840 -0.006 0.000 0.812 159 L CB 1.125 43.182 42.059 -0.004 0.000 1.125 159 L HN 0.145 nan 8.230 nan 0.000 0.452 160 S N 1.693 117.373 115.700 -0.033 0.000 2.563 160 S HA 0.100 4.561 4.470 -0.015 0.000 0.284 160 S C 1.146 175.707 174.600 -0.065 0.000 1.331 160 S CA -0.109 58.066 58.200 -0.043 0.000 1.047 160 S CB 1.337 64.513 63.200 -0.039 0.000 0.859 160 S HN 0.726 nan 8.310 nan 0.000 0.514 161 A N 3.684 126.463 122.820 -0.069 0.000 1.883 161 A HA -0.136 4.175 4.320 -0.015 0.000 0.217 161 A C 2.413 179.933 177.584 -0.106 0.000 1.186 161 A CA 1.296 53.279 52.037 -0.091 0.000 0.624 161 A CB -0.694 18.262 19.000 -0.074 0.000 0.822 161 A HN 0.820 nan 8.150 nan 0.000 0.444 162 R N -0.389 120.058 120.500 -0.088 0.000 2.096 162 R HA -0.067 4.264 4.340 -0.015 0.000 0.235 162 R C 2.377 178.604 176.300 -0.122 0.000 1.127 162 R CA 1.458 57.499 56.100 -0.100 0.000 0.968 162 R CB -1.316 28.934 30.300 -0.084 0.000 0.861 162 R HN 0.560 nan 8.270 nan 0.000 0.440 163 A N 1.027 123.792 122.820 -0.091 0.000 1.898 163 A HA 0.003 4.314 4.320 -0.015 0.000 0.216 163 A C 2.396 179.962 177.584 -0.030 0.000 1.181 163 A CA 1.614 53.622 52.037 -0.049 0.000 0.620 163 A CB -0.570 18.442 19.000 0.019 0.000 0.819 163 A HN 0.316 nan 8.150 nan 0.000 0.442 164 A N 0.080 122.832 122.820 -0.114 0.000 1.883 164 A HA 0.096 4.407 4.320 -0.015 0.000 0.217 164 A C 2.530 179.912 177.584 -0.336 0.000 1.186 164 A CA 2.353 54.221 52.037 -0.282 0.000 0.624 164 A CB -1.121 17.621 19.000 -0.431 0.000 0.822 164 A HN 1.078 nan 8.150 nan 0.000 0.444 165 A N -0.452 122.218 122.820 -0.250 0.000 1.902 165 A HA -0.169 4.142 4.320 -0.015 0.000 0.217 165 A C 2.267 179.783 177.584 -0.113 0.000 1.181 165 A CA 1.816 53.749 52.037 -0.173 0.000 0.623 165 A CB -0.536 18.380 19.000 -0.139 0.000 0.818 165 A HN 0.588 nan 8.150 nan 0.000 0.443 166 R N -1.696 118.697 120.500 -0.178 0.000 2.082 166 R HA -0.192 4.139 4.340 -0.015 0.000 0.234 166 R C 1.959 178.126 176.300 -0.222 0.000 1.136 166 R CA 2.199 58.130 56.100 -0.282 0.000 0.935 166 R CB -0.512 29.471 30.300 -0.529 0.000 0.842 166 R HN 0.533 nan 8.270 nan 0.000 0.430 167 Y N -0.727 119.588 120.300 0.024 0.000 2.314 167 Y HA -0.134 4.402 4.550 -0.023 0.000 0.293 167 Y C 2.081 178.093 175.900 0.188 0.000 1.129 167 Y CA 0.843 59.005 58.100 0.103 0.000 1.201 167 Y CB -0.454 38.055 38.460 0.082 0.000 0.999 167 Y HN 0.144 nan 8.280 nan 0.000 0.541 168 Y N -0.390 119.953 120.300 0.070 0.000 2.256 168 Y HA -0.200 4.350 4.550 -0.001 0.000 0.288 168 Y C 2.055 177.956 175.900 0.002 0.000 1.155 168 Y CA 1.106 59.211 58.100 0.009 0.000 1.203 168 Y CB -0.652 37.795 38.460 -0.021 0.000 0.980 168 Y HN 0.109 nan 8.280 nan 0.000 0.530 169 L N -1.676 119.634 121.223 0.145 0.000 2.357 169 L HA -0.003 4.328 4.340 -0.015 0.000 0.211 169 L C 2.273 179.174 176.870 0.052 0.000 1.075 169 L CA 1.230 56.110 54.840 0.067 0.000 0.830 169 L CB -0.502 41.574 42.059 0.029 0.000 0.996 169 L HN 0.164 nan 8.230 nan 0.000 0.467 170 T N -3.667 110.922 114.554 0.058 0.000 3.035 170 T HA 0.109 4.450 4.350 -0.015 0.000 0.259 170 T C 1.623 176.396 174.700 0.122 0.000 1.078 170 T CA 0.672 62.812 62.100 0.067 0.000 1.132 170 T CB 0.197 69.083 68.868 0.029 0.000 0.900 170 T HN 0.377 nan 8.240 nan 0.000 0.480 171 G N 1.607 110.507 108.800 0.165 0.000 2.166 171 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.260 171 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.260 171 G C -0.205 174.839 174.900 0.240 0.000 0.986 171 G CA 0.336 45.544 45.100 0.180 0.000 0.683 171 G HN 0.710 nan 8.290 nan 0.000 0.527 172 E N 0.185 120.583 120.200 0.330 0.000 2.413 172 E HA 0.289 4.629 4.350 -0.015 0.000 0.263 172 E C 0.668 177.523 176.600 0.425 0.000 1.015 172 E CA 0.057 56.677 56.400 0.367 0.000 0.916 172 E CB 0.661 30.624 29.700 0.438 0.000 0.947 172 E HN 0.350 nan 8.360 nan 0.000 0.440 173 K N 3.131 123.705 120.400 0.291 0.000 2.218 173 K HA 0.282 4.592 4.320 -0.015 0.000 0.276 173 K C -0.962 175.821 176.600 0.304 0.000 1.022 173 K CA -0.250 56.161 56.287 0.206 0.000 0.946 173 K CB 0.383 32.949 32.500 0.110 0.000 1.000 173 K HN 0.369 nan 8.250 nan 0.000 0.468 174 F N 0.442 120.461 119.950 0.115 0.000 2.664 174 F HA 0.453 4.974 4.527 -0.010 0.000 0.317 174 F C -0.856 175.063 175.800 0.199 0.000 1.108 174 F CA -1.360 56.694 58.000 0.090 0.000 0.957 174 F CB 0.640 39.586 39.000 -0.091 0.000 1.365 174 F HN 0.524 nan 8.300 nan 0.000 0.475 175 D N 0.680 121.288 120.400 0.347 0.000 2.549 175 D HA 0.566 5.197 4.640 -0.015 0.000 0.270 175 D C 0.978 177.480 176.300 0.336 0.000 1.181 175 D CA -0.295 53.874 54.000 0.282 0.000 1.070 175 D CB 0.742 41.646 40.800 0.173 0.000 1.154 175 D HN 0.786 nan 8.370 nan 0.000 0.602 176 A N -0.609 122.382 122.820 0.285 0.000 1.902 176 A HA -0.053 4.258 4.320 -0.015 0.000 0.217 176 A C 2.448 180.088 177.584 0.093 0.000 1.181 176 A CA 3.226 55.393 52.037 0.216 0.000 0.623 176 A CB -1.434 17.663 19.000 0.162 0.000 0.818 176 A HN 0.681 nan 8.150 nan 0.000 0.443 177 R N -0.163 120.391 120.500 0.090 0.000 2.083 177 R HA -0.158 4.173 4.340 -0.015 0.000 0.237 177 R C 2.249 178.575 176.300 0.043 0.000 1.137 177 R CA 2.281 58.415 56.100 0.056 0.000 0.951 177 R CB -1.035 29.299 30.300 0.057 0.000 0.851 177 R HN 0.558 nan 8.270 nan 0.000 0.434 178 R N 0.381 120.928 120.500 0.079 0.000 2.081 178 R HA 0.112 4.443 4.340 -0.015 0.000 0.235 178 R C 2.496 178.770 176.300 -0.042 0.000 1.131 178 R CA 1.819 57.940 56.100 0.034 0.000 0.960 178 R CB -0.939 29.405 30.300 0.073 0.000 0.856 178 R HN 0.509 nan 8.270 nan 0.000 0.436 179 A N 0.500 123.318 122.820 -0.004 0.000 1.940 179 A HA -0.209 4.101 4.320 -0.015 0.000 0.219 179 A C 2.134 179.642 177.584 -0.127 0.000 1.176 179 A CA 1.769 53.712 52.037 -0.158 0.000 0.631 179 A CB -0.639 18.008 19.000 -0.588 0.000 0.814 179 A HN 0.604 nan 8.150 nan 0.000 0.446 180 E N -0.115 120.041 120.200 -0.073 0.000 2.047 180 E HA -0.227 4.114 4.350 -0.015 0.000 0.191 180 E C 1.886 178.462 176.600 -0.040 0.000 0.987 180 E CA 1.316 57.687 56.400 -0.047 0.000 0.799 180 E CB -0.177 29.510 29.700 -0.022 0.000 0.752 180 E HN 0.736 nan 8.360 nan 0.000 0.449 181 E N 0.446 120.625 120.200 -0.035 0.000 2.097 181 E HA -0.208 4.133 4.350 -0.015 0.000 0.196 181 E C 2.231 178.807 176.600 -0.039 0.000 1.000 181 E CA 1.718 58.101 56.400 -0.030 0.000 0.804 181 E CB -0.332 29.356 29.700 -0.021 0.000 0.740 181 E HN 0.580 nan 8.360 nan 0.000 0.454 182 I N -4.424 116.109 120.570 -0.061 0.000 3.728 182 I HA 0.324 4.485 4.170 -0.015 0.000 0.307 182 I C 1.361 177.453 176.117 -0.042 0.000 1.276 182 I CA 0.635 61.900 61.300 -0.058 0.000 1.285 182 I CB 0.557 38.502 38.000 -0.091 0.000 1.038 182 I HN 0.148 nan 8.210 nan 0.000 0.445 183 G N 1.887 110.661 108.800 -0.042 0.000 2.176 183 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.232 183 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.232 183 G C 0.585 175.473 174.900 -0.020 0.000 0.986 183 G CA 0.325 45.410 45.100 -0.025 0.000 0.643 183 G HN 0.382 nan 8.290 nan 0.000 0.522 184 L N 1.160 122.359 121.223 -0.039 0.000 2.093 184 L HA 0.454 4.784 4.340 -0.015 0.000 0.208 184 L C 1.478 178.305 176.870 -0.072 0.000 1.085 184 L CA 2.170 56.991 54.840 -0.031 0.000 0.755 184 L CB -0.106 41.922 42.059 -0.052 0.000 0.904 184 L HN 0.689 nan 8.230 nan 0.000 0.435 185 I N -6.719 113.788 120.570 -0.104 0.000 3.108 185 I HA 0.340 4.501 4.170 -0.015 0.000 0.312 185 I C 0.811 176.900 176.117 -0.046 0.000 1.095 185 I CA -0.550 60.703 61.300 -0.077 0.000 1.000 185 I CB 1.489 39.433 38.000 -0.094 0.000 1.229 185 I HN -0.270 nan 8.210 nan 0.000 0.454 186 T N 2.288 116.824 114.554 -0.031 0.000 2.851 186 T HA 0.185 4.526 4.350 -0.015 0.000 0.262 186 T C 0.461 175.150 174.700 -0.018 0.000 1.043 186 T CA 1.232 63.320 62.100 -0.020 0.000 1.140 186 T CB -0.214 68.647 68.868 -0.013 0.000 0.872 186 T HN 0.699 nan 8.240 nan 0.000 0.446 187 M N -0.489 119.101 119.600 -0.017 0.000 2.414 187 M HA 0.769 5.240 4.480 -0.015 0.000 0.287 187 M C -1.780 174.519 176.300 -0.003 0.000 1.181 187 M CA -1.355 53.939 55.300 -0.009 0.000 0.933 187 M CB 1.970 34.566 32.600 -0.006 0.000 1.732 187 M HN -0.092 nan 8.290 nan 0.000 0.486 188 A N 2.129 124.952 122.820 0.005 0.000 2.331 188 A HA 0.914 5.225 4.320 -0.015 0.000 0.283 188 A C -0.258 177.334 177.584 0.013 0.000 1.142 188 A CA -0.132 51.916 52.037 0.018 0.000 0.812 188 A CB 0.432 19.449 19.000 0.028 0.000 1.074 188 A HN 1.284 nan 8.150 nan 0.000 0.497 189 A N 1.518 124.346 122.820 0.013 0.000 2.398 189 A HA 0.581 4.892 4.320 -0.015 0.000 0.301 189 A C 0.465 178.053 177.584 0.006 0.000 1.041 189 A CA -0.159 51.882 52.037 0.007 0.000 0.711 189 A CB 1.016 20.017 19.000 0.001 0.000 1.240 189 A HN 0.954 nan 8.150 nan 0.000 0.420 190 E N 1.133 121.336 120.200 0.005 0.000 2.106 190 E HA -0.157 4.184 4.350 -0.015 0.000 0.192 190 E C -0.264 176.335 176.600 -0.003 0.000 0.984 190 E CA 1.005 57.406 56.400 0.003 0.000 0.806 190 E CB 0.204 29.906 29.700 0.004 0.000 0.750 190 E HN 0.629 nan 8.360 nan 0.000 0.458 191 D N 0.536 120.934 120.400 -0.004 0.000 2.485 191 D HA 0.010 4.641 4.640 -0.015 0.000 0.229 191 D C 0.800 177.094 176.300 -0.009 0.000 1.101 191 D CA -0.251 53.744 54.000 -0.008 0.000 0.906 191 D CB 1.144 41.940 40.800 -0.007 0.000 1.019 191 D HN 0.108 nan 8.370 nan 0.000 0.516 192 L N 3.803 125.019 121.223 -0.012 0.000 2.012 192 L HA -0.138 4.193 4.340 -0.015 0.000 0.210 192 L C 1.307 178.168 176.870 -0.015 0.000 1.073 192 L CA 1.968 56.800 54.840 -0.013 0.000 0.748 192 L CB -0.203 41.847 42.059 -0.016 0.000 0.891 192 L HN 0.251 nan 8.230 nan 0.000 0.431 193 D N -0.104 120.285 120.400 -0.019 0.000 2.117 193 D HA -0.162 4.469 4.640 -0.015 0.000 0.197 193 D C 2.209 178.500 176.300 -0.015 0.000 0.987 193 D CA 1.585 55.573 54.000 -0.020 0.000 0.829 193 D CB -0.299 40.487 40.800 -0.023 0.000 0.961 193 D HN 0.519 nan 8.370 nan 0.000 0.460 194 A N 0.933 123.746 122.820 -0.013 0.000 1.902 194 A HA -0.033 4.278 4.320 -0.015 0.000 0.217 194 A C 2.298 179.877 177.584 -0.009 0.000 1.181 194 A CA 2.197 54.228 52.037 -0.010 0.000 0.623 194 A CB -0.654 18.341 19.000 -0.008 0.000 0.818 194 A HN 0.241 nan 8.150 nan 0.000 0.443 195 A N -0.014 122.801 122.820 -0.008 0.000 1.873 195 A HA -0.017 4.294 4.320 -0.015 0.000 0.215 195 A C 2.026 179.605 177.584 -0.008 0.000 1.186 195 A CA 1.481 53.513 52.037 -0.007 0.000 0.616 195 A CB -0.467 18.530 19.000 -0.006 0.000 0.823 195 A HN 0.396 nan 8.150 nan 0.000 0.442 196 I N 0.612 121.177 120.570 -0.009 0.000 2.163 196 I HA -0.218 3.943 4.170 -0.015 0.000 0.243 196 I C 1.829 177.940 176.117 -0.011 0.000 1.085 196 I CA 1.722 63.016 61.300 -0.010 0.000 1.347 196 I CB -1.494 36.499 38.000 -0.011 0.000 1.044 196 I HN 0.281 nan 8.210 nan 0.000 0.408 197 D N 0.304 120.697 120.400 -0.012 0.000 2.123 197 D HA -0.228 4.403 4.640 -0.015 0.000 0.196 197 D C 2.159 178.453 176.300 -0.009 0.000 0.992 197 D CA 1.199 55.193 54.000 -0.012 0.000 0.833 197 D CB -0.162 40.631 40.800 -0.012 0.000 0.954 197 D HN 0.268 nan 8.370 nan 0.000 0.455 198 Q N 0.267 120.062 119.800 -0.008 0.000 2.079 198 Q HA -0.019 4.312 4.340 -0.015 0.000 0.200 198 Q C 2.215 178.212 176.000 -0.006 0.000 0.974 198 Q CA 0.968 56.767 55.803 -0.006 0.000 0.840 198 Q CB -0.367 28.367 28.738 -0.005 0.000 0.898 198 Q HN 0.293 nan 8.270 nan 0.000 0.430 199 L N -0.952 120.268 121.223 -0.006 0.000 2.046 199 L HA -0.167 4.164 4.340 -0.015 0.000 0.208 199 L C 2.276 179.142 176.870 -0.006 0.000 1.077 199 L CA 0.892 55.728 54.840 -0.005 0.000 0.747 199 L CB -0.547 41.508 42.059 -0.005 0.000 0.896 199 L HN 0.096 nan 8.230 nan 0.000 0.432 200 V N -0.559 119.351 119.914 -0.007 0.000 2.343 200 V HA -0.295 3.816 4.120 -0.015 0.000 0.247 200 V C 2.562 178.651 176.094 -0.007 0.000 1.051 200 V CA 2.347 64.642 62.300 -0.008 0.000 1.036 200 V CB -0.744 31.071 31.823 -0.012 0.000 0.654 200 V HN 0.496 nan 8.190 nan 0.000 0.451 201 T N -0.257 114.293 114.554 -0.007 0.000 2.684 201 T HA -0.214 4.127 4.350 -0.015 0.000 0.267 201 T C 1.652 176.350 174.700 -0.004 0.000 1.036 201 T CA 1.857 63.954 62.100 -0.005 0.000 1.148 201 T CB -0.376 68.489 68.868 -0.005 0.000 0.863 201 T HN 0.488 nan 8.240 nan 0.000 0.436 202 D N 0.623 121.021 120.400 -0.004 0.000 2.097 202 D HA -0.027 4.604 4.640 -0.015 0.000 0.197 202 D C 2.334 178.633 176.300 -0.002 0.000 0.984 202 D CA 0.603 54.602 54.000 -0.003 0.000 0.826 202 D CB -0.609 40.189 40.800 -0.002 0.000 0.973 202 D HN 0.193 nan 8.370 nan 0.000 0.460 203 V N 1.137 121.049 119.914 -0.002 0.000 2.343 203 V HA -0.167 3.944 4.120 -0.015 0.000 0.247 203 V C 2.511 178.604 176.094 -0.001 0.000 1.051 203 V CA 1.996 64.295 62.300 -0.001 0.000 1.036 203 V CB -1.044 30.778 31.823 -0.002 0.000 0.654 203 V HN 0.254 nan 8.190 nan 0.000 0.451 204 G N -0.306 108.493 108.800 -0.002 0.000 2.498 204 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.219 204 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.219 204 G C 1.672 176.571 174.900 -0.001 0.000 1.119 204 G CA 0.371 45.470 45.100 -0.002 0.000 0.766 204 G HN 0.470 nan 8.290 nan 0.000 0.552 205 R N 0.212 120.711 120.500 -0.001 0.000 2.189 205 R HA 0.027 4.358 4.340 -0.015 0.000 0.223 205 R C 1.706 178.006 176.300 0.001 0.000 1.092 205 R CA 0.311 56.411 56.100 -0.000 0.000 0.989 205 R CB -0.143 30.157 30.300 -0.001 0.000 0.876 205 R HN 0.288 nan 8.270 nan 0.000 0.457 206 G N 0.609 109.410 108.800 0.001 0.000 2.503 206 G HA2 0.157 4.107 3.960 -0.015 0.000 0.257 206 G HA3 0.157 4.107 3.960 -0.015 0.000 0.257 206 G C -0.175 174.726 174.900 0.002 0.000 1.214 206 G CA -0.465 44.636 45.100 0.001 0.000 0.839 206 G HN 0.205 nan 8.290 nan 0.000 0.559 207 S N 1.922 117.623 115.700 0.002 0.000 2.603 207 S HA 0.323 4.784 4.470 -0.015 0.000 0.268 207 S C -1.234 173.368 174.600 0.004 0.000 1.317 207 S CA -0.894 57.308 58.200 0.003 0.000 1.012 207 S CB 1.828 65.030 63.200 0.003 0.000 0.926 207 S HN 0.245 nan 8.310 nan 0.000 0.539 208 P HA -0.151 nan 4.420 nan 0.000 0.215 208 P C 1.641 178.943 177.300 0.004 0.000 1.153 208 P CA 1.281 64.384 63.100 0.005 0.000 0.853 208 P CB -0.021 31.683 31.700 0.007 0.000 0.788 209 Q N -0.319 119.483 119.800 0.004 0.000 2.079 209 Q HA -0.098 4.233 4.340 -0.015 0.000 0.200 209 Q C 2.176 178.178 176.000 0.002 0.000 0.974 209 Q CA 1.980 57.785 55.803 0.003 0.000 0.840 209 Q CB -1.054 27.686 28.738 0.003 0.000 0.898 209 Q HN 0.158 nan 8.270 nan 0.000 0.430 210 G N 1.354 110.155 108.800 0.002 0.000 2.418 210 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.217 210 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.217 210 G C 1.440 176.341 174.900 0.002 0.000 1.158 210 G CA 0.823 45.924 45.100 0.002 0.000 0.771 210 G HN 0.312 nan 8.290 nan 0.000 0.545 211 L N 0.673 121.898 121.223 0.002 0.000 2.046 211 L HA -0.047 4.284 4.340 -0.015 0.000 0.208 211 L C 3.426 180.297 176.870 0.002 0.000 1.077 211 L CA 1.051 55.892 54.840 0.002 0.000 0.747 211 L CB -0.456 41.605 42.059 0.003 0.000 0.896 211 L HN 0.299 nan 8.230 nan 0.000 0.432 212 A N 0.065 122.887 122.820 0.002 0.000 1.877 212 A HA -0.178 4.133 4.320 -0.015 0.000 0.216 212 A C 2.508 180.092 177.584 0.000 0.000 1.186 212 A CA 1.869 53.907 52.037 0.001 0.000 0.620 212 A CB -0.732 18.270 19.000 0.002 0.000 0.822 212 A HN 0.406 nan 8.150 nan 0.000 0.443 213 A N -0.806 122.015 122.820 0.001 0.000 1.929 213 A HA 0.009 4.320 4.320 -0.015 0.000 0.216 213 A C 2.418 180.003 177.584 0.001 0.000 1.176 213 A CA 1.873 53.910 52.037 0.001 0.000 0.628 213 A CB -0.709 18.292 19.000 0.001 0.000 0.816 213 A HN 0.446 nan 8.150 nan 0.000 0.444 214 S N -0.329 115.371 115.700 0.001 0.000 2.368 214 S HA -0.149 4.312 4.470 -0.015 0.000 0.224 214 S C 1.991 176.592 174.600 0.002 0.000 1.029 214 S CA 1.578 59.779 58.200 0.002 0.000 0.988 214 S CB -0.236 62.965 63.200 0.002 0.000 0.838 214 S HN 0.699 nan 8.310 nan 0.000 0.462 215 K N 1.701 122.101 120.400 0.001 0.000 2.032 215 K HA -0.099 4.212 4.320 -0.015 0.000 0.209 215 K C 2.199 178.799 176.600 -0.000 0.000 1.048 215 K CA 1.335 57.622 56.287 0.001 0.000 0.927 215 K CB -0.432 32.068 32.500 -0.000 0.000 0.712 215 K HN 0.276 nan 8.250 nan 0.000 0.441 216 A N 1.253 124.072 122.820 -0.002 0.000 1.978 216 A HA -0.137 4.174 4.320 -0.015 0.000 0.220 216 A C 2.112 179.696 177.584 -0.000 0.000 1.170 216 A CA 1.455 53.490 52.037 -0.004 0.000 0.636 216 A CB -0.644 18.353 19.000 -0.004 0.000 0.810 216 A HN 0.364 nan 8.150 nan 0.000 0.448 217 L N -0.219 121.005 121.223 0.002 0.000 2.079 217 L HA -0.183 4.148 4.340 -0.015 0.000 0.210 217 L C 2.919 179.793 176.870 0.006 0.000 1.081 217 L CA 1.880 56.722 54.840 0.004 0.000 0.752 217 L CB -0.795 41.266 42.059 0.004 0.000 0.896 217 L HN 0.659 nan 8.230 nan 0.000 0.433 218 T N -5.090 109.468 114.554 0.007 0.000 3.067 218 T HA -0.065 4.276 4.350 -0.015 0.000 0.261 218 T C 1.606 176.314 174.700 0.014 0.000 1.110 218 T CA 1.009 63.116 62.100 0.011 0.000 1.113 218 T CB -0.345 68.529 68.868 0.010 0.000 0.917 218 T HN 0.437 nan 8.240 nan 0.000 0.499 219 T N -1.884 112.675 114.554 0.009 0.000 3.022 219 T HA 0.569 4.910 4.350 -0.015 0.000 0.250 219 T C 2.197 176.903 174.700 0.010 0.000 1.060 219 T CA 0.382 62.486 62.100 0.008 0.000 1.013 219 T CB -0.206 68.655 68.868 -0.012 0.000 0.982 219 T HN 0.373 nan 8.240 nan 0.000 0.508 220 A N 2.100 124.927 122.820 0.011 0.000 1.892 220 A HA 0.203 4.514 4.320 -0.015 0.000 0.218 220 A C 2.759 180.360 177.584 0.029 0.000 1.188 220 A CA 1.988 54.033 52.037 0.013 0.000 0.631 220 A CB -1.433 17.573 19.000 0.011 0.000 0.822 220 A HN 0.760 nan 8.150 nan 0.000 0.447 221 A N -0.784 122.056 122.820 0.034 0.000 1.930 221 A HA 0.060 4.370 4.320 -0.015 0.000 0.217 221 A C 2.219 179.849 177.584 0.077 0.000 1.175 221 A CA 1.667 53.732 52.037 0.047 0.000 0.627 221 A CB -0.840 18.183 19.000 0.037 0.000 0.815 221 A HN 0.401 nan 8.150 nan 0.000 0.443 222 V N 0.161 120.129 119.914 0.090 0.000 2.295 222 V HA -0.260 3.851 4.120 -0.015 0.000 0.246 222 V C 2.531 178.763 176.094 0.231 0.000 1.049 222 V CA 1.981 64.379 62.300 0.163 0.000 1.024 222 V CB -0.808 31.105 31.823 0.149 0.000 0.648 222 V HN 0.574 nan 8.190 nan 0.000 0.447 223 L N -0.317 120.962 121.223 0.094 0.000 2.131 223 L HA -0.188 4.143 4.340 -0.015 0.000 0.210 223 L C 2.545 179.493 176.870 0.130 0.000 1.092 223 L CA 1.613 56.482 54.840 0.047 0.000 0.759 223 L CB -0.540 41.492 42.059 -0.046 0.000 0.903 223 L HN 0.400 nan 8.230 nan 0.000 0.435 224 E N 0.306 120.569 120.200 0.105 0.000 2.110 224 E HA -0.269 4.071 4.350 -0.015 0.000 0.193 224 E C 2.368 179.037 176.600 0.115 0.000 0.988 224 E CA 1.040 57.495 56.400 0.091 0.000 0.804 224 E CB 0.076 29.813 29.700 0.062 0.000 0.745 224 E HN 0.273 nan 8.360 nan 0.000 0.458 225 R N -0.538 120.048 120.500 0.144 0.000 2.075 225 R HA -0.142 4.189 4.340 -0.015 0.000 0.232 225 R C 2.062 178.433 176.300 0.118 0.000 1.126 225 R CA 1.355 57.520 56.100 0.109 0.000 0.963 225 R CB -0.264 30.088 30.300 0.087 0.000 0.858 225 R HN 0.154 nan 8.270 nan 0.000 0.435 226 F N 1.702 121.665 119.950 0.022 0.000 2.095 226 F HA -0.245 4.270 4.527 -0.021 0.000 0.298 226 F C 2.210 178.022 175.800 0.020 0.000 1.104 226 F CA 1.779 59.793 58.000 0.023 0.000 1.232 226 F CB -0.456 38.559 39.000 0.025 0.000 0.987 226 F HN 0.098 nan 8.300 nan 0.000 0.475 227 D N -0.232 120.297 120.400 0.215 0.000 2.104 227 D HA -0.159 4.471 4.640 -0.015 0.000 0.194 227 D C 2.381 178.729 176.300 0.079 0.000 0.994 227 D CA 1.288 55.361 54.000 0.120 0.000 0.830 227 D CB -0.347 40.505 40.800 0.087 0.000 0.959 227 D HN 0.275 nan 8.370 nan 0.000 0.452 228 R N -0.007 120.532 120.500 0.066 0.000 2.090 228 R HA -0.048 4.282 4.340 -0.015 0.000 0.228 228 R C 0.910 177.223 176.300 0.021 0.000 1.110 228 R CA 1.073 57.195 56.100 0.037 0.000 0.973 228 R CB 0.137 30.455 30.300 0.030 0.000 0.869 228 R HN 0.141 nan 8.270 nan 0.000 0.440 229 D N -0.943 119.461 120.400 0.007 0.000 2.489 229 D HA 0.168 4.799 4.640 -0.015 0.000 0.231 229 D C 1.382 177.654 176.300 -0.048 0.000 1.114 229 D CA 0.330 54.315 54.000 -0.026 0.000 0.842 229 D CB 0.313 41.084 40.800 -0.049 0.000 1.133 229 D HN 0.073 nan 8.370 nan 0.000 0.506 230 A N 1.174 123.965 122.820 -0.047 0.000 1.883 230 A HA -0.233 4.078 4.320 -0.015 0.000 0.217 230 A C 2.121 179.691 177.584 -0.023 0.000 1.186 230 A CA 1.938 53.938 52.037 -0.061 0.000 0.624 230 A CB -0.353 18.651 19.000 0.008 0.000 0.822 230 A HN 0.134 nan 8.150 nan 0.000 0.444 231 E N -0.083 120.120 120.200 0.005 0.000 2.047 231 E HA -0.173 4.168 4.350 -0.015 0.000 0.191 231 E C 2.178 178.781 176.600 0.005 0.000 0.987 231 E CA 1.503 57.909 56.400 0.010 0.000 0.799 231 E CB -0.303 29.411 29.700 0.023 0.000 0.752 231 E HN 0.534 nan 8.360 nan 0.000 0.449 232 R N -0.177 120.325 120.500 0.004 0.000 2.091 232 R HA -0.125 4.206 4.340 -0.015 0.000 0.238 232 R C 2.405 178.702 176.300 -0.004 0.000 1.136 232 R CA 1.682 57.785 56.100 0.005 0.000 0.959 232 R CB -0.369 29.933 30.300 0.003 0.000 0.856 232 R HN 0.281 nan 8.270 nan 0.000 0.437 233 L N -0.157 121.052 121.223 -0.023 0.000 2.093 233 L HA -0.094 4.237 4.340 -0.015 0.000 0.208 233 L C 2.672 179.520 176.870 -0.037 0.000 1.085 233 L CA 1.101 55.920 54.840 -0.034 0.000 0.755 233 L CB -0.483 41.539 42.059 -0.061 0.000 0.904 233 L HN 0.302 nan 8.230 nan 0.000 0.435 234 A N 0.100 122.897 122.820 -0.039 0.000 1.902 234 A HA -0.211 4.100 4.320 -0.015 0.000 0.217 234 A C 2.177 179.726 177.584 -0.059 0.000 1.181 234 A CA 1.599 53.604 52.037 -0.053 0.000 0.623 234 A CB -0.385 18.588 19.000 -0.046 0.000 0.818 234 A HN 0.444 nan 8.150 nan 0.000 0.443 235 E N -0.633 119.558 120.200 -0.015 0.000 2.077 235 E HA -0.218 4.123 4.350 -0.015 0.000 0.193 235 E C 2.064 178.694 176.600 0.049 0.000 0.989 235 E CA 1.194 57.616 56.400 0.036 0.000 0.800 235 E CB -0.160 29.594 29.700 0.090 0.000 0.746 235 E HN 0.826 nan 8.360 nan 0.000 0.452 236 E N 0.911 121.128 120.200 0.028 0.000 2.058 236 E HA -0.208 4.133 4.350 -0.015 0.000 0.194 236 E C 2.133 178.745 176.600 0.020 0.000 0.997 236 E CA 1.741 58.158 56.400 0.029 0.000 0.801 236 E CB 0.035 29.741 29.700 0.011 0.000 0.746 236 E HN 0.211 nan 8.360 nan 0.000 0.450 237 S N 0.641 116.333 115.700 -0.012 0.000 2.370 237 S HA -0.153 4.308 4.470 -0.015 0.000 0.226 237 S C 2.224 176.822 174.600 -0.003 0.000 1.033 237 S CA 1.115 59.306 58.200 -0.016 0.000 1.011 237 S CB -0.455 62.714 63.200 -0.051 0.000 0.852 237 S HN 0.411 nan 8.310 nan 0.000 0.457 238 A N 2.418 125.189 122.820 -0.082 0.000 1.898 238 A HA 0.009 4.320 4.320 -0.015 0.000 0.216 238 A C 2.400 180.037 177.584 0.088 0.000 1.181 238 A CA 1.148 53.091 52.037 -0.157 0.000 0.620 238 A CB -0.586 18.013 19.000 -0.669 0.000 0.819 238 A HN 0.522 nan 8.150 nan 0.000 0.442 239 R N -0.555 120.055 120.500 0.183 0.000 2.091 239 R HA -0.106 4.225 4.340 -0.015 0.000 0.238 239 R C 2.045 178.432 176.300 0.144 0.000 1.136 239 R CA 1.604 57.840 56.100 0.227 0.000 0.959 239 R CB -0.593 29.809 30.300 0.171 0.000 0.856 239 R HN 0.519 nan 8.270 nan 0.000 0.437 240 L N -0.641 120.645 121.223 0.104 0.000 2.056 240 L HA -0.165 4.166 4.340 -0.015 0.000 0.207 240 L C 2.320 179.246 176.870 0.094 0.000 1.078 240 L CA 1.021 55.903 54.840 0.071 0.000 0.749 240 L CB -0.453 41.630 42.059 0.040 0.000 0.901 240 L HN 0.091 nan 8.230 nan 0.000 0.433 241 F N 0.831 120.780 119.950 -0.001 0.000 2.126 241 F HA -0.207 4.310 4.527 -0.016 0.000 0.299 241 F C 2.137 177.953 175.800 0.027 0.000 1.096 241 F CA 1.805 59.805 58.000 0.000 0.000 1.255 241 F CB -0.019 38.967 39.000 -0.024 0.000 0.997 241 F HN -0.046 nan 8.300 nan 0.000 0.479 242 V N -1.257 118.745 119.914 0.146 0.000 3.649 242 V HA 0.201 4.311 4.120 -0.015 0.000 0.275 242 V C 0.827 176.937 176.094 0.027 0.000 1.281 242 V CA 0.257 62.609 62.300 0.087 0.000 1.143 242 V CB -1.534 30.417 31.823 0.214 0.000 0.892 242 V HN 0.328 nan 8.190 nan 0.000 0.441 243 S N 0.267 115.972 115.700 0.009 0.000 2.600 243 S HA 0.173 4.634 4.470 -0.015 0.000 0.265 243 S C 0.722 175.314 174.600 -0.012 0.000 1.325 243 S CA 0.211 58.413 58.200 0.004 0.000 1.002 243 S CB 1.023 64.224 63.200 0.001 0.000 0.921 243 S HN 0.397 nan 8.310 nan 0.000 0.554 244 D N 0.946 121.348 120.400 0.004 0.000 2.117 244 D HA -0.082 4.549 4.640 -0.015 0.000 0.197 244 D C 1.801 178.128 176.300 0.045 0.000 0.987 244 D CA 1.560 55.571 54.000 0.019 0.000 0.829 244 D CB -0.323 40.492 40.800 0.026 0.000 0.961 244 D HN 0.792 nan 8.370 nan 0.000 0.460 245 E N 0.366 120.588 120.200 0.037 0.000 2.150 245 E HA -0.063 4.278 4.350 -0.015 0.000 0.193 245 E C 2.053 178.718 176.600 0.109 0.000 0.985 245 E CA 0.752 57.201 56.400 0.082 0.000 0.814 245 E CB 0.027 29.676 29.700 -0.085 0.000 0.752 245 E HN 0.178 nan 8.360 nan 0.000 0.466 246 A N 1.321 124.147 122.820 0.011 0.000 1.930 246 A HA -0.186 4.124 4.320 -0.015 0.000 0.217 246 A C 2.063 179.620 177.584 -0.045 0.000 1.175 246 A CA 1.317 53.337 52.037 -0.029 0.000 0.627 246 A CB -0.355 18.575 19.000 -0.116 0.000 0.815 246 A HN 0.068 nan 8.150 nan 0.000 0.443 247 R N -0.335 120.137 120.500 -0.048 0.000 2.075 247 R HA -0.190 4.141 4.340 -0.015 0.000 0.232 247 R C 2.164 178.471 176.300 0.013 0.000 1.126 247 R CA 1.851 57.923 56.100 -0.048 0.000 0.963 247 R CB -0.213 30.063 30.300 -0.040 0.000 0.858 247 R HN 0.524 nan 8.270 nan 0.000 0.435 248 E N -0.245 119.997 120.200 0.071 0.000 2.110 248 E HA -0.093 4.248 4.350 -0.015 0.000 0.193 248 E C 1.747 178.387 176.600 0.066 0.000 0.988 248 E CA 1.807 58.253 56.400 0.075 0.000 0.804 248 E CB -0.600 29.180 29.700 0.134 0.000 0.745 248 E HN 0.439 nan 8.360 nan 0.000 0.458 249 G N 0.373 109.288 108.800 0.193 0.000 2.440 249 G HA2 -0.289 3.662 3.960 -0.015 0.000 0.218 249 G HA3 -0.289 3.662 3.960 -0.015 0.000 0.218 249 G C 1.581 176.546 174.900 0.108 0.000 1.154 249 G CA 1.256 46.482 45.100 0.210 0.000 0.767 249 G HN 0.354 nan 8.290 nan 0.000 0.552 250 M N 0.899 120.539 119.600 0.067 0.000 2.200 250 M HA 0.253 4.724 4.480 -0.015 0.000 0.265 250 M C 2.716 179.081 176.300 0.109 0.000 1.066 250 M CA 1.482 56.826 55.300 0.074 0.000 1.127 250 M CB -0.650 31.953 32.600 0.005 0.000 1.379 250 M HN 0.179 nan 8.290 nan 0.000 0.420 251 L N -0.940 120.314 121.223 0.052 0.000 2.046 251 L HA 0.093 4.424 4.340 -0.015 0.000 0.208 251 L C 2.562 179.444 176.870 0.020 0.000 1.077 251 L CA 2.303 57.161 54.840 0.030 0.000 0.747 251 L CB -2.698 39.364 42.059 0.004 0.000 0.896 251 L HN 0.571 nan 8.230 nan 0.000 0.432 252 A N -1.365 121.459 122.820 0.006 0.000 1.933 252 A HA -0.138 4.173 4.320 -0.015 0.000 0.218 252 A C 2.307 179.906 177.584 0.025 0.000 1.175 252 A CA 1.561 53.581 52.037 -0.030 0.000 0.628 252 A CB -0.744 18.188 19.000 -0.114 0.000 0.814 252 A HN 0.858 nan 8.150 nan 0.000 0.444 253 F N 0.675 120.595 119.950 -0.050 0.000 2.102 253 F HA -0.116 4.403 4.527 -0.014 0.000 0.298 253 F C 1.844 177.629 175.800 -0.026 0.000 1.105 253 F CA 1.761 59.743 58.000 -0.030 0.000 1.239 253 F CB -0.262 38.732 39.000 -0.010 0.000 0.991 253 F HN 0.131 nan 8.300 nan 0.000 0.474 254 L N -0.215 121.003 121.223 -0.010 0.000 2.201 254 L HA -0.137 4.194 4.340 -0.015 0.000 0.212 254 L C 1.920 178.709 176.870 -0.136 0.000 1.105 254 L CA 1.332 56.114 54.840 -0.097 0.000 0.775 254 L CB -0.619 41.459 42.059 0.032 0.000 0.913 254 L HN 0.197 nan 8.230 nan 0.000 0.440 255 E N -0.035 120.103 120.200 -0.104 0.000 2.447 255 E HA 0.005 4.345 4.350 -0.015 0.000 0.195 255 E C 1.169 177.697 176.600 -0.121 0.000 1.028 255 E CA 0.624 56.968 56.400 -0.094 0.000 0.876 255 E CB 0.267 29.929 29.700 -0.063 0.000 0.885 255 E HN 0.377 nan 8.360 nan 0.000 0.500 256 K N 1.098 121.397 120.400 -0.167 0.000 3.391 256 K HA -0.254 4.057 4.320 -0.015 0.000 0.307 256 K C 0.252 176.788 176.600 -0.106 0.000 1.304 256 K CA 1.735 57.921 56.287 -0.169 0.000 0.904 256 K CB -2.820 29.582 32.500 -0.163 0.000 1.293 256 K HN 0.494 nan 8.250 nan 0.000 0.470 257 R N 0.026 120.470 120.500 -0.092 0.000 2.553 257 R HA 0.729 5.060 4.340 -0.015 0.000 0.263 257 R C 0.603 176.846 176.300 -0.095 0.000 1.066 257 R CA -0.036 56.014 56.100 -0.084 0.000 1.135 257 R CB 1.114 31.365 30.300 -0.081 0.000 1.148 257 R HN 0.585 nan 8.270 nan 0.000 0.558 258 S N 0.758 116.392 115.700 -0.110 0.000 2.580 258 S HA 0.349 4.810 4.470 -0.015 0.000 0.274 258 S C -1.947 172.497 174.600 -0.261 0.000 1.329 258 S CA -1.248 56.857 58.200 -0.157 0.000 1.036 258 S CB 0.709 63.829 63.200 -0.134 0.000 0.919 258 S HN 0.600 nan 8.310 nan 0.000 0.515 259 P HA 0.206 nan 4.420 nan 0.000 0.274 259 P C 0.244 177.125 177.300 -0.698 0.000 1.237 259 P CA -0.512 62.144 63.100 -0.740 0.000 0.793 259 P CB 0.464 31.273 31.700 -1.484 0.000 0.977 260 N N 1.189 119.592 118.700 -0.495 0.000 2.453 260 N HA -0.181 4.550 4.740 -0.015 0.000 0.183 260 N C 1.345 176.793 175.510 -0.103 0.000 1.041 260 N CA 1.039 53.958 53.050 -0.219 0.000 0.900 260 N CB -1.305 37.134 38.487 -0.080 0.000 0.961 260 N HN 0.615 nan 8.380 nan 0.000 0.443 261 W N 1.306 122.608 121.300 0.005 0.000 2.595 261 W HA 0.185 4.837 4.660 -0.014 0.000 0.257 261 W C 0.512 177.035 176.519 0.006 0.000 1.267 261 W CA 0.353 57.701 57.345 0.004 0.000 1.300 261 W CB -1.270 28.192 29.460 0.003 0.000 1.120 261 W HN 0.022 nan 8.180 nan 0.000 0.618 262 T N 0.000 114.495 114.554 -0.098 0.000 3.816 262 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 262 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 262 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658