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 1mxx_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.022 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 5 T N 1.791 116.361 114.554 0.027 0.000 2.870 5 T HA 0.398 4.748 4.350 -0.000 0.000 0.300 5 T C 0.306 175.021 174.700 0.025 0.000 0.989 5 T CA -0.247 61.884 62.100 0.052 0.000 1.139 5 T CB 0.658 69.549 68.868 0.039 0.000 0.920 5 T HN 0.545 nan 8.240 nan 0.000 0.537 6 V N 5.040 124.976 119.914 0.038 0.000 2.470 6 V HA 0.104 4.223 4.120 -0.000 0.000 0.276 6 V C 0.451 176.557 176.094 0.020 0.000 1.040 6 V CA -0.473 61.782 62.300 -0.075 0.000 1.008 6 V CB 1.047 32.645 31.823 -0.375 0.000 0.990 6 V HN 0.659 nan 8.190 nan 0.000 0.477 7 V N 6.901 126.801 119.914 -0.023 0.000 2.389 7 V HA 0.185 4.304 4.120 -0.000 0.000 0.264 7 V C 0.193 176.285 176.094 -0.004 0.000 1.049 7 V CA -0.210 62.093 62.300 0.005 0.000 0.932 7 V CB 1.237 33.051 31.823 -0.015 0.000 1.011 7 V HN 0.606 nan 8.190 nan 0.000 0.475 8 V N 4.583 124.525 119.914 0.046 0.000 2.407 8 V HA 0.356 4.476 4.120 -0.000 0.000 0.278 8 V C 0.479 176.562 176.094 -0.019 0.000 1.037 8 V CA -0.152 62.160 62.300 0.021 0.000 0.900 8 V CB 1.766 33.642 31.823 0.088 0.000 0.983 8 V HN 0.897 nan 8.190 nan 0.000 0.459 9 T N 3.777 118.300 114.554 -0.052 0.000 2.829 9 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 9 T C -0.283 174.357 174.700 -0.100 0.000 0.990 9 T CA 0.002 62.057 62.100 -0.075 0.000 1.028 9 T CB 1.367 70.191 68.868 -0.072 0.000 0.951 9 T HN 0.923 nan 8.240 nan 0.000 0.460 10 T N 3.435 117.906 114.554 -0.139 0.000 2.681 10 T HA 0.696 5.046 4.350 -0.000 0.000 0.296 10 T C -1.699 172.875 174.700 -0.210 0.000 1.157 10 T CA -0.667 61.332 62.100 -0.168 0.000 1.025 10 T CB 1.200 69.963 68.868 -0.175 0.000 1.441 10 T HN 0.686 nan 8.240 nan 0.000 0.504 11 I N 1.278 121.709 120.570 -0.232 0.000 2.730 11 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 11 I C -1.096 174.913 176.117 -0.180 0.000 1.089 11 I CA -1.319 59.831 61.300 -0.250 0.000 1.041 11 I CB 1.774 39.520 38.000 -0.424 0.000 1.235 11 I HN 0.580 nan 8.210 nan 0.000 0.423 12 L N 5.879 127.021 121.223 -0.136 0.000 2.462 12 L HA 0.270 4.610 4.340 -0.000 0.000 0.283 12 L C -0.649 176.204 176.870 -0.029 0.000 1.166 12 L CA 0.320 55.116 54.840 -0.075 0.000 0.964 12 L CB -0.313 41.720 42.059 -0.043 0.000 1.294 12 L HN 0.480 nan 8.230 nan 0.000 0.449 13 E N 1.959 122.158 120.200 -0.003 0.000 2.302 13 E HA 0.268 4.617 4.350 -0.000 0.000 0.263 13 E C -0.945 175.681 176.600 0.043 0.000 0.897 13 E CA -0.365 56.079 56.400 0.073 0.000 0.809 13 E CB 1.381 31.169 29.700 0.146 0.000 1.270 13 E HN 0.330 nan 8.360 nan 0.000 0.410 14 S N 5.736 121.405 115.700 -0.051 0.000 2.564 14 S HA 0.229 4.699 4.470 -0.000 0.000 0.278 14 S C -1.832 172.359 174.600 -0.682 0.000 1.333 14 S CA -0.799 57.235 58.200 -0.276 0.000 1.048 14 S CB 0.907 64.032 63.200 -0.126 0.000 0.900 14 S HN 0.533 nan 8.310 nan 0.000 0.505 15 P HA 0.181 nan 4.420 nan 0.000 0.259 15 P C -0.074 176.720 177.300 -0.844 0.000 1.530 15 P CA -0.022 62.482 63.100 -0.994 0.000 1.022 15 P CB -0.009 30.962 31.700 -1.215 0.000 1.514 16 Y N 0.199 120.253 120.300 -0.409 0.000 2.153 16 Y HA -0.007 4.543 4.550 -0.000 0.000 0.289 16 Y C 1.479 177.210 175.900 -0.281 0.000 1.127 16 Y CA 1.120 59.076 58.100 -0.241 0.000 1.131 16 Y CB -0.322 38.069 38.460 -0.115 0.000 0.995 16 Y HN -0.244 nan 8.280 nan 0.000 0.505 17 V N 1.184 121.047 119.914 -0.085 0.000 2.623 17 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 17 V C -0.669 175.374 176.094 -0.086 0.000 1.054 17 V CA -0.885 61.343 62.300 -0.121 0.000 0.882 17 V CB 1.791 33.532 31.823 -0.136 0.000 1.002 17 V HN 0.096 nan 8.190 nan 0.000 0.424 18 M N 4.610 124.189 119.600 -0.036 0.000 2.520 18 M HA 0.625 5.105 4.480 -0.000 0.000 0.283 18 M C -1.015 175.358 176.300 0.121 0.000 1.237 18 M CA -0.723 54.593 55.300 0.026 0.000 0.885 18 M CB 2.476 35.069 32.600 -0.011 0.000 1.727 18 M HN 0.327 nan 8.290 nan 0.000 0.468 19 M N 1.858 121.509 119.600 0.084 0.000 2.217 19 M HA 0.310 4.790 4.480 -0.000 0.000 0.354 19 M C -0.214 176.126 176.300 0.067 0.000 1.225 19 M CA 0.211 55.512 55.300 0.001 0.000 1.137 19 M CB -0.021 32.470 32.600 -0.183 0.000 1.576 19 M HN 0.560 nan 8.290 nan 0.000 0.461 20 K N 2.028 122.471 120.400 0.072 0.000 2.355 20 K HA 0.145 4.465 4.320 -0.000 0.000 0.270 20 K C 1.432 178.120 176.600 0.146 0.000 1.003 20 K CA 0.174 56.525 56.287 0.107 0.000 0.957 20 K CB 0.515 33.062 32.500 0.078 0.000 0.939 20 K HN 0.702 nan 8.250 nan 0.000 0.482 21 K N 1.269 121.733 120.400 0.107 0.000 2.059 21 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 21 K C 1.518 178.138 176.600 0.034 0.000 1.050 21 K CA 2.554 58.891 56.287 0.083 0.000 0.927 21 K CB -1.651 nan 32.500 nan 0.000 0.714 21 K HN 0.839 nan 8.250 nan 0.000 0.447 22 N N 1.268 119.972 118.700 0.007 0.000 2.546 22 N HA 0.319 5.059 4.740 -0.000 0.000 0.286 22 N C 1.053 176.506 175.510 -0.094 0.000 1.259 22 N CA 0.539 53.548 53.050 -0.067 0.000 0.939 22 N CB -0.819 nan 38.487 nan 0.000 1.243 22 N HN 0.909 nan 8.380 nan 0.000 0.511 23 H N -3.026 116.014 119.070 -0.051 0.000 2.456 23 H HA 0.011 4.567 4.556 -0.000 0.000 0.296 23 H C 1.947 177.225 175.328 -0.083 0.000 1.079 23 H CA 1.991 57.981 56.048 -0.095 0.000 1.322 23 H CB -0.294 29.385 29.762 -0.139 0.000 1.388 23 H HN 0.488 nan 8.280 nan 0.000 0.538 24 E N 1.940 121.776 120.200 -0.606 0.000 2.267 24 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 24 E C 1.967 178.481 176.600 -0.143 0.000 0.998 24 E CA 1.623 57.822 56.400 -0.334 0.000 0.830 24 E CB -0.528 nan 29.700 nan 0.000 0.751 24 E HN 0.593 nan 8.360 nan 0.000 0.491 25 M N -0.671 118.856 119.600 -0.122 0.000 2.509 25 M HA 0.329 4.809 4.480 -0.000 0.000 0.250 25 M C 0.701 176.974 176.300 -0.045 0.000 1.132 25 M CA 0.365 55.623 55.300 -0.069 0.000 1.080 25 M CB -0.294 32.271 32.600 -0.059 0.000 1.408 25 M HN 0.196 nan 8.290 nan 0.000 0.484 26 L N -0.095 121.103 121.223 -0.043 0.000 2.376 26 L HA 0.420 4.760 4.340 -0.000 0.000 0.267 26 L C 0.023 176.871 176.870 -0.037 0.000 1.035 26 L CA -0.703 54.116 54.840 -0.034 0.000 0.800 26 L CB 1.182 43.221 42.059 -0.034 0.000 1.290 26 L HN 0.048 nan 8.230 nan 0.000 0.462 27 E N -0.725 119.453 120.200 -0.038 0.000 2.343 27 E HA 0.509 4.858 4.350 -0.000 0.000 0.270 27 E C -0.087 176.490 176.600 -0.039 0.000 0.895 27 E CA -0.304 56.075 56.400 -0.035 0.000 0.767 27 E CB 2.139 31.825 29.700 -0.023 0.000 1.248 27 E HN 0.761 nan 8.360 nan 0.000 0.440 28 G N 2.534 111.318 108.800 -0.027 0.000 2.614 28 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.303 28 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.303 28 G C 0.666 175.577 174.900 0.017 0.000 1.270 28 G CA 0.593 45.691 45.100 -0.004 0.000 0.988 28 G HN 0.625 nan 8.290 nan 0.000 0.551 29 N N 1.495 120.210 118.700 0.025 0.000 2.272 29 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 29 N C 1.923 177.484 175.510 0.085 0.000 1.014 29 N CA 1.559 54.669 53.050 0.100 0.000 0.870 29 N CB -0.275 38.200 38.487 -0.019 0.000 0.975 29 N HN 0.606 nan 8.380 nan 0.000 0.433 30 E N 0.716 120.919 120.200 0.005 0.000 2.401 30 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 30 E C 1.613 178.178 176.600 -0.060 0.000 1.023 30 E CA 0.325 56.723 56.400 -0.003 0.000 0.859 30 E CB -0.133 29.560 29.700 -0.011 0.000 0.780 30 E HN 0.453 nan 8.360 nan 0.000 0.523 31 R N -0.356 120.023 120.500 -0.202 0.000 2.189 31 R HA -0.041 4.299 4.340 -0.000 0.000 0.223 31 R C 0.275 176.278 176.300 -0.493 0.000 1.092 31 R CA 0.684 56.544 56.100 -0.399 0.000 0.989 31 R CB 0.048 29.931 30.300 -0.695 0.000 0.876 31 R HN 0.141 nan 8.270 nan 0.000 0.457 32 Y N 0.319 120.633 120.300 0.024 0.000 2.567 32 Y HA 0.321 4.871 4.550 -0.000 0.000 0.333 32 Y C 0.061 175.972 175.900 0.017 0.000 1.106 32 Y CA -1.412 56.690 58.100 0.003 0.000 1.157 32 Y CB 1.260 39.708 38.460 -0.019 0.000 1.277 32 Y HN -0.018 nan 8.280 nan 0.000 0.490 33 E N -0.232 120.061 120.200 0.155 0.000 2.392 33 E HA 0.808 5.157 4.350 -0.000 0.000 0.279 33 E C -0.803 175.650 176.600 -0.246 0.000 0.964 33 E CA -1.251 55.189 56.400 0.067 0.000 0.777 33 E CB 2.584 32.405 29.700 0.201 0.000 1.249 33 E HN 0.921 nan 8.360 nan 0.000 0.449 34 G N 0.194 108.601 108.800 -0.654 0.000 2.369 34 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.307 34 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.307 34 G C -0.663 173.522 174.900 -1.191 0.000 1.327 34 G CA -0.337 43.899 45.100 -1.439 0.000 0.963 34 G HN 0.598 nan 8.290 nan 0.000 0.590 35 Y N -0.066 119.434 120.300 -1.333 0.000 2.097 35 Y HA -0.149 4.401 4.550 -0.000 0.000 0.282 35 Y C 2.983 178.776 175.900 -0.178 0.000 1.152 35 Y CA 3.165 60.953 58.100 -0.521 0.000 1.136 35 Y CB -0.396 37.978 38.460 -0.142 0.000 0.975 35 Y HN 0.545 nan 8.280 nan 0.000 0.498 36 C N -1.055 118.301 119.300 0.093 0.000 2.446 36 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 36 C C 2.761 177.689 174.990 -0.104 0.000 1.366 36 C CA 0.789 59.813 59.018 0.010 0.000 1.763 36 C CB -1.116 26.672 27.740 0.080 0.000 1.929 36 C HN 0.508 nan 8.230 nan 0.000 0.509 37 V N 1.111 120.960 119.914 -0.108 0.000 2.358 37 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 37 V C 2.107 178.188 176.094 -0.022 0.000 1.047 37 V CA 2.150 64.430 62.300 -0.034 0.000 1.035 37 V CB -0.615 31.210 31.823 0.004 0.000 0.658 37 V HN 0.433 nan 8.190 nan 0.000 0.452 38 D N -0.113 120.258 120.400 -0.048 0.000 2.117 38 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 38 D C 1.922 178.153 176.300 -0.114 0.000 0.987 38 D CA 1.025 55.017 54.000 -0.014 0.000 0.829 38 D CB -0.299 40.545 40.800 0.073 0.000 0.961 38 D HN 0.308 nan 8.370 nan 0.000 0.460 39 L N 0.896 121.976 121.223 -0.239 0.000 2.046 39 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 39 L C 2.083 178.814 176.870 -0.232 0.000 1.077 39 L CA 1.682 56.349 54.840 -0.288 0.000 0.747 39 L CB -0.913 40.884 42.059 -0.436 0.000 0.896 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.389 122.297 122.820 -0.224 0.000 1.908 40 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 40 A C 2.478 179.807 177.584 -0.425 0.000 1.181 40 A CA 2.049 53.896 52.037 -0.317 0.000 0.627 40 A CB -1.247 17.584 19.000 -0.281 0.000 0.818 40 A HN 0.582 nan 8.150 nan 0.000 0.445 41 A N -0.607 122.097 122.820 -0.194 0.000 1.908 41 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 41 A C 2.001 179.518 177.584 -0.112 0.000 1.181 41 A CA 1.829 53.832 52.037 -0.056 0.000 0.627 41 A CB -0.444 18.602 19.000 0.075 0.000 0.818 41 A HN 0.485 nan 8.150 nan 0.000 0.445 42 E N -0.242 119.903 120.200 -0.092 0.000 2.072 42 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 42 E C 2.020 178.611 176.600 -0.015 0.000 0.985 42 E CA 0.972 57.366 56.400 -0.010 0.000 0.801 42 E CB -0.371 29.327 29.700 -0.003 0.000 0.750 42 E HN 0.723 nan 8.360 nan 0.000 0.452 43 I N 1.148 121.631 120.570 -0.144 0.000 2.226 43 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 43 I C 2.485 178.390 176.117 -0.353 0.000 1.100 43 I CA 1.127 62.335 61.300 -0.153 0.000 1.374 43 I CB -0.299 37.625 38.000 -0.126 0.000 1.057 43 I HN 0.002 nan 8.210 nan 0.000 0.413 44 A N 0.604 123.036 122.820 -0.646 0.000 1.877 44 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 44 A C 2.346 179.531 177.584 -0.666 0.000 1.186 44 A CA 1.621 52.924 52.037 -1.223 0.000 0.620 44 A CB -0.450 18.013 19.000 -0.895 0.000 0.822 44 A HN 0.292 nan 8.150 nan 0.000 0.443 45 K N -1.149 119.054 120.400 -0.329 0.000 2.026 45 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 45 K C 1.983 178.429 176.600 -0.256 0.000 1.048 45 K CA 1.529 57.672 56.287 -0.241 0.000 0.929 45 K CB -0.389 31.984 32.500 -0.211 0.000 0.713 45 K HN 0.631 nan 8.250 nan 0.000 0.439 46 H N -0.668 118.302 119.070 -0.166 0.000 2.457 46 H HA -0.047 4.508 4.556 -0.000 0.000 0.294 46 H C 1.964 177.240 175.328 -0.086 0.000 1.064 46 H CA 0.988 56.975 56.048 -0.103 0.000 1.330 46 H CB 0.144 29.857 29.762 -0.080 0.000 1.395 46 H HN 0.264 nan 8.280 nan 0.000 0.541 47 C N -0.506 118.769 119.300 -0.041 0.000 2.780 47 C HA 0.265 4.725 4.460 -0.000 0.000 0.267 47 C C 1.588 176.599 174.990 0.035 0.000 1.266 47 C CA 0.547 59.589 59.018 0.039 0.000 1.709 47 C CB -0.272 27.575 27.740 0.179 0.000 1.975 47 C HN 0.778 nan 8.230 nan 0.000 0.582 48 G N 1.825 110.559 108.800 -0.109 0.000 2.289 48 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.280 48 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.280 48 G C -0.367 174.575 174.900 0.071 0.000 1.089 48 G CA 0.465 45.540 45.100 -0.042 0.000 0.939 48 G HN 0.756 nan 8.290 nan 0.000 0.499 49 F N -1.802 118.177 119.950 0.049 0.000 2.588 49 F HA 0.896 5.422 4.527 -0.000 0.000 0.314 49 F C -0.228 175.654 175.800 0.137 0.000 1.069 49 F CA -2.111 55.931 58.000 0.069 0.000 0.931 49 F CB 1.031 40.063 39.000 0.054 0.000 1.260 49 F HN 0.078 nan 8.300 nan 0.000 0.465 50 K N 1.370 122.030 120.400 0.434 0.000 2.118 50 K HA 0.645 4.965 4.320 -0.000 0.000 0.267 50 K C -1.317 175.584 176.600 0.503 0.000 0.991 50 K CA -0.488 55.996 56.287 0.329 0.000 0.916 50 K CB 1.377 33.961 32.500 0.139 0.000 1.041 50 K HN 0.823 nan 8.250 nan 0.000 0.455 51 Y N -1.661 118.770 120.300 0.218 0.000 2.615 51 Y HA 0.668 5.217 4.550 -0.000 0.000 0.341 51 Y C -0.760 175.204 175.900 0.105 0.000 1.089 51 Y CA -1.562 56.654 58.100 0.194 0.000 1.049 51 Y CB 1.597 40.245 38.460 0.313 0.000 1.296 51 Y HN 0.516 nan 8.280 nan 0.000 0.470 52 K N 3.016 123.490 120.400 0.122 0.000 2.502 52 K HA 0.544 4.864 4.320 -0.000 0.000 0.254 52 K C -1.822 174.858 176.600 0.132 0.000 0.947 52 K CA -0.569 55.739 56.287 0.033 0.000 0.834 52 K CB 1.140 33.656 32.500 0.025 0.000 1.112 52 K HN 0.909 nan 8.250 nan 0.000 0.427 53 L N 3.826 125.132 121.223 0.138 0.000 2.367 53 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 53 L C 0.272 177.150 176.870 0.013 0.000 1.129 53 L CA -0.224 54.672 54.840 0.094 0.000 0.839 53 L CB 1.152 43.256 42.059 0.076 0.000 1.133 53 L HN 0.771 nan 8.230 nan 0.000 0.453 54 T N 0.662 115.183 114.554 -0.055 0.000 2.916 54 T HA 0.562 4.912 4.350 -0.000 0.000 0.298 54 T C -0.440 174.180 174.700 -0.132 0.000 1.031 54 T CA -0.862 61.203 62.100 -0.059 0.000 0.993 54 T CB 1.714 70.571 68.868 -0.018 0.000 1.045 54 T HN 0.157 nan 8.240 nan 0.000 0.454 55 I N 3.211 123.701 120.570 -0.132 0.000 2.371 55 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 55 I C 1.129 177.190 176.117 -0.093 0.000 1.028 55 I CA -1.003 60.207 61.300 -0.150 0.000 1.345 55 I CB 1.161 39.085 38.000 -0.126 0.000 1.407 55 I HN 0.675 nan 8.210 nan 0.000 0.501 56 V N 7.685 127.534 119.914 -0.108 0.000 2.681 56 V HA 0.003 4.123 4.120 -0.000 0.000 0.306 56 V C 1.642 177.705 176.094 -0.052 0.000 1.077 56 V CA 0.999 63.251 62.300 -0.079 0.000 1.224 56 V CB 0.942 32.702 31.823 -0.105 0.000 0.879 56 V HN 1.046 nan 8.190 nan 0.000 0.494 57 G N 5.091 113.876 108.800 -0.026 0.000 2.491 57 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.218 57 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.218 57 G C 0.900 175.795 174.900 -0.008 0.000 1.180 57 G CA 0.994 46.087 45.100 -0.011 0.000 0.774 57 G HN 1.027 nan 8.290 nan 0.000 0.562 58 D N -0.423 119.975 120.400 -0.003 0.000 2.340 58 D HA 0.218 4.858 4.640 -0.000 0.000 0.220 58 D C 1.716 178.014 176.300 -0.003 0.000 1.039 58 D CA 0.592 54.596 54.000 0.005 0.000 0.866 58 D CB -0.716 40.098 40.800 0.023 0.000 0.913 58 D HN 0.569 nan 8.370 nan 0.000 0.523 59 G N 0.273 109.053 108.800 -0.033 0.000 2.203 59 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 59 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 59 G C 0.066 174.929 174.900 -0.061 0.000 1.012 59 G CA 0.628 45.694 45.100 -0.057 0.000 0.749 59 G HN 0.510 nan 8.290 nan 0.000 0.512 60 K N -1.757 118.617 120.400 -0.044 0.000 2.238 60 K HA 0.620 4.939 4.320 -0.000 0.000 0.239 60 K C 0.608 177.179 176.600 -0.048 0.000 0.987 60 K CA -1.073 55.227 56.287 0.020 0.000 0.857 60 K CB 1.093 33.646 32.500 0.088 0.000 1.154 60 K HN -0.005 nan 8.250 nan 0.000 0.439 61 Y N 0.324 120.655 120.300 0.051 0.000 2.231 61 Y HA 0.116 4.666 4.550 -0.000 0.000 0.294 61 Y C 1.085 177.038 175.900 0.087 0.000 1.120 61 Y CA 0.928 59.056 58.100 0.048 0.000 1.141 61 Y CB 0.564 39.050 38.460 0.043 0.000 1.022 61 Y HN 0.784 nan 8.280 nan 0.000 0.523 62 G N -0.672 108.307 108.800 0.298 0.000 2.026 62 G HA2 0.495 4.455 3.960 -0.000 0.000 0.208 62 G HA3 0.495 4.455 3.960 -0.000 0.000 0.208 62 G C -1.755 173.384 174.900 0.398 0.000 1.640 62 G CA -0.413 44.881 45.100 0.323 0.000 0.946 62 G HN 0.406 nan 8.290 nan 0.000 0.709 63 A N 2.343 125.372 122.820 0.348 0.000 2.549 63 A HA 0.933 5.253 4.320 -0.000 0.000 0.297 63 A C -0.291 177.132 177.584 -0.267 0.000 1.061 63 A CA -0.787 51.310 52.037 0.100 0.000 0.690 63 A CB 1.828 20.847 19.000 0.032 0.000 1.287 63 A HN 1.096 nan 8.150 nan 0.000 0.402 64 R N 1.234 121.210 120.500 -0.874 0.000 2.368 64 R HA 0.322 4.662 4.340 -0.000 0.000 0.302 64 R C -1.104 174.901 176.300 -0.491 0.000 1.002 64 R CA -0.441 54.985 56.100 -1.123 0.000 0.929 64 R CB 0.852 30.145 30.300 -1.679 0.000 1.073 64 R HN 0.775 nan 8.270 nan 0.000 0.464 65 D N 3.513 123.716 120.400 -0.328 0.000 2.339 65 D HA 0.135 4.774 4.640 -0.000 0.000 0.241 65 D C -0.814 175.391 176.300 -0.158 0.000 1.183 65 D CA -0.134 53.758 54.000 -0.179 0.000 0.859 65 D CB 1.159 41.896 40.800 -0.105 0.000 1.067 65 D HN 0.650 nan 8.370 nan 0.000 0.484 66 A N 3.384 126.126 122.820 -0.131 0.000 2.522 66 A HA 0.457 4.776 4.320 -0.000 0.000 0.256 66 A C 1.111 178.657 177.584 -0.064 0.000 1.086 66 A CA 1.109 53.090 52.037 -0.095 0.000 0.763 66 A CB -0.265 18.692 19.000 -0.071 0.000 1.024 66 A HN 0.916 nan 8.150 nan 0.000 0.502 67 D N 0.651 121.019 120.400 -0.053 0.000 2.309 67 D HA -0.230 4.410 4.640 -0.000 0.000 0.250 67 D C 1.449 177.729 176.300 -0.032 0.000 0.813 67 D CA 1.442 55.421 54.000 -0.035 0.000 1.614 67 D CB -1.722 nan 40.800 nan 0.000 1.373 67 D HN 0.986 nan 8.370 nan 0.000 0.708 68 T N -0.498 114.032 114.554 -0.041 0.000 3.054 68 T HA 0.355 4.705 4.350 -0.000 0.000 0.259 68 T C 2.083 176.765 174.700 -0.030 0.000 1.092 68 T CA 3.779 65.860 62.100 -0.032 0.000 1.121 68 T CB -0.496 68.352 68.868 -0.034 0.000 0.912 68 T HN 2.000 nan 8.240 nan 0.000 0.489 69 K N 0.337 120.701 120.400 -0.061 0.000 3.274 69 K HA -0.178 4.141 4.320 -0.000 0.000 0.300 69 K C 0.174 176.751 176.600 -0.038 0.000 1.230 69 K CA 1.551 57.794 56.287 -0.072 0.000 0.884 69 K CB -3.021 29.472 32.500 -0.011 0.000 1.242 69 K HN 0.684 nan 8.250 nan 0.000 0.467 70 I N -0.376 120.178 120.570 -0.027 0.000 2.365 70 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 70 I C 0.733 176.904 176.117 0.090 0.000 1.004 70 I CA -1.018 60.344 61.300 0.104 0.000 1.311 70 I CB 1.148 39.171 38.000 0.039 0.000 1.401 70 I HN 0.340 nan 8.210 nan 0.000 0.491 71 W N 6.069 127.536 121.300 0.280 0.000 2.315 71 W HA 0.226 4.885 4.660 -0.000 0.000 0.316 71 W C 0.418 177.061 176.519 0.207 0.000 1.211 71 W CA -0.055 57.398 57.345 0.180 0.000 1.201 71 W CB 0.744 30.242 29.460 0.063 0.000 1.184 71 W HN 0.531 nan 8.180 nan 0.000 0.544 72 N N 1.431 120.343 118.700 0.354 0.000 2.813 72 N HA 0.787 5.527 4.740 -0.000 0.000 0.320 72 N C 0.544 176.184 175.510 0.217 0.000 1.315 72 N CA -0.004 53.187 53.050 0.235 0.000 0.871 72 N CB -0.084 38.484 38.487 0.134 0.000 1.241 72 N HN 0.688 nan 8.380 nan 0.000 0.602 73 G N -0.676 108.204 108.800 0.132 0.000 2.641 73 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 73 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 73 G C 0.672 175.603 174.900 0.051 0.000 1.315 73 G CA 0.576 45.724 45.100 0.081 0.000 0.907 73 G HN 0.678 nan 8.290 nan 0.000 0.572 74 M N -0.622 118.978 119.600 -0.001 0.000 2.159 74 M HA -0.112 4.367 4.480 -0.000 0.000 0.263 74 M C 2.790 179.066 176.300 -0.040 0.000 1.063 74 M CA 2.010 57.288 55.300 -0.037 0.000 1.110 74 M CB -0.567 31.990 32.600 -0.071 0.000 1.374 74 M HN 0.383 nan 8.290 nan 0.000 0.411 75 V N 0.299 120.206 119.914 -0.011 0.000 2.287 75 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 75 V C 2.592 178.595 176.094 -0.152 0.000 1.053 75 V CA 2.253 64.477 62.300 -0.127 0.000 1.027 75 V CB -1.680 30.078 31.823 -0.108 0.000 0.646 75 V HN 0.632 nan 8.190 nan 0.000 0.447 76 G N -0.547 108.282 108.800 0.048 0.000 2.422 76 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.218 76 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.218 76 G C 1.435 176.382 174.900 0.078 0.000 1.146 76 G CA 0.780 45.956 45.100 0.127 0.000 0.769 76 G HN 0.586 nan 8.290 nan 0.000 0.547 77 E N 0.121 120.350 120.200 0.048 0.000 2.153 77 E HA -0.050 4.299 4.350 -0.000 0.000 0.194 77 E C 2.537 179.108 176.600 -0.049 0.000 0.988 77 E CA 0.517 56.935 56.400 0.030 0.000 0.811 77 E CB -0.150 29.549 29.700 -0.001 0.000 0.746 77 E HN 0.436 nan 8.360 nan 0.000 0.466 78 L N 0.418 121.561 121.223 -0.133 0.000 2.095 78 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 78 L C 2.523 179.241 176.870 -0.252 0.000 1.080 78 L CA 0.495 55.222 54.840 -0.188 0.000 0.759 78 L CB -0.366 41.548 42.059 -0.242 0.000 0.914 78 L HN -0.008 nan 8.230 nan 0.000 0.439 79 V N -0.900 118.780 119.914 -0.390 0.000 2.343 79 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 79 V C 1.837 177.599 176.094 -0.554 0.000 1.051 79 V CA 1.772 63.725 62.300 -0.578 0.000 1.036 79 V CB -0.640 30.647 31.823 -0.894 0.000 0.654 79 V HN 0.363 nan 8.190 nan 0.000 0.451 80 Y N 0.285 120.561 120.300 -0.041 0.000 2.461 80 Y HA 0.459 5.008 4.550 -0.000 0.000 0.277 80 Y C 1.820 177.703 175.900 -0.029 0.000 1.182 80 Y CA 0.020 58.109 58.100 -0.018 0.000 1.276 80 Y CB -0.341 38.123 38.460 0.007 0.000 1.087 80 Y HN 0.315 nan 8.280 nan 0.000 0.519 81 G N 0.216 109.026 108.800 0.016 0.000 2.160 81 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 81 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 81 G C 1.234 176.140 174.900 0.011 0.000 1.022 81 G CA 0.369 45.468 45.100 -0.002 0.000 0.741 81 G HN 0.234 nan 8.290 nan 0.000 0.508 82 K N -0.472 119.943 120.400 0.024 0.000 2.314 82 K HA 0.526 4.846 4.320 -0.000 0.000 0.198 82 K C 1.188 177.782 176.600 -0.010 0.000 1.045 82 K CA 1.204 57.502 56.287 0.018 0.000 0.988 82 K CB 0.472 32.997 32.500 0.041 0.000 0.783 82 K HN 1.119 nan 8.250 nan 0.000 0.484 83 A N 0.645 123.445 122.820 -0.033 0.000 2.515 83 A HA 0.449 4.769 4.320 -0.000 0.000 0.296 83 A C -0.453 177.083 177.584 -0.080 0.000 1.094 83 A CA -0.641 51.365 52.037 -0.052 0.000 0.718 83 A CB 1.224 20.190 19.000 -0.056 0.000 1.307 83 A HN -0.059 nan 8.150 nan 0.000 0.408 84 D N -0.025 120.319 120.400 -0.094 0.000 2.355 84 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 84 D C 0.049 176.259 176.300 -0.149 0.000 1.010 84 D CA 1.077 55.000 54.000 -0.129 0.000 0.875 84 D CB 0.837 41.544 40.800 -0.156 0.000 0.966 84 D HN 0.473 nan 8.370 nan 0.000 0.512 85 I N -0.268 120.224 120.570 -0.129 0.000 2.882 85 I HA 0.432 4.602 4.170 -0.000 0.000 0.298 85 I C -2.075 173.988 176.117 -0.090 0.000 1.462 85 I CA -0.804 60.424 61.300 -0.120 0.000 1.000 85 I CB 2.162 40.088 38.000 -0.124 0.000 1.340 85 I HN -0.201 nan 8.210 nan 0.000 0.462 86 A N 7.678 130.449 122.820 -0.082 0.000 2.330 86 A HA 0.809 5.128 4.320 -0.000 0.000 0.313 86 A C -1.155 176.419 177.584 -0.018 0.000 1.124 86 A CA -0.424 51.577 52.037 -0.061 0.000 0.774 86 A CB 0.828 19.784 19.000 -0.073 0.000 1.198 86 A HN 0.550 nan 8.150 nan 0.000 0.465 87 I N 2.466 123.017 120.570 -0.031 0.000 2.437 87 I HA 0.617 4.787 4.170 -0.000 0.000 0.279 87 I C 0.201 176.300 176.117 -0.031 0.000 1.028 87 I CA 0.038 61.321 61.300 -0.029 0.000 1.142 87 I CB 1.262 39.210 38.000 -0.087 0.000 1.266 87 I HN 0.833 nan 8.210 nan 0.000 0.461 88 A N 7.665 130.505 122.820 0.034 0.000 2.511 88 A HA 0.689 5.008 4.320 -0.000 0.000 0.293 88 A C -2.818 174.720 177.584 -0.077 0.000 1.098 88 A CA -0.850 51.159 52.037 -0.047 0.000 0.643 88 A CB 1.228 20.161 19.000 -0.112 0.000 1.302 88 A HN 0.351 nan 8.150 nan 0.000 0.446 89 P HA 0.293 nan 4.420 nan 0.000 0.230 89 P C -0.850 175.967 177.300 -0.804 0.000 1.791 89 P CA 0.179 62.505 63.100 -1.289 0.000 1.020 89 P CB -0.383 30.280 31.700 -1.728 0.000 1.977 90 L N 2.163 123.236 121.223 -0.249 0.000 2.257 90 L HA 0.319 4.658 4.340 -0.000 0.000 0.290 90 L C 0.109 177.066 176.870 0.145 0.000 1.044 90 L CA 0.093 54.993 54.840 0.101 0.000 0.810 90 L CB 0.773 42.990 42.059 0.264 0.000 1.193 90 L HN -0.038 nan 8.230 nan 0.000 0.425 91 T N 6.379 121.004 114.554 0.119 0.000 2.888 91 T HA 0.298 4.648 4.350 -0.000 0.000 0.301 91 T C 0.536 175.081 174.700 -0.258 0.000 1.001 91 T CA 0.091 62.201 62.100 0.016 0.000 1.147 91 T CB -0.026 68.830 68.868 -0.020 0.000 0.931 91 T HN 0.402 nan 8.240 nan 0.000 0.541 92 I N 4.461 124.697 120.570 -0.556 0.000 2.436 92 I HA 0.219 4.388 4.170 -0.000 0.000 0.289 92 I C 1.113 176.949 176.117 -0.467 0.000 1.083 92 I CA -0.033 60.646 61.300 -1.034 0.000 1.372 92 I CB 0.185 37.658 38.000 -0.878 0.000 1.408 92 I HN 0.713 nan 8.210 nan 0.000 0.516 93 T N 2.903 117.286 114.554 -0.285 0.000 2.906 93 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 93 T C 0.491 175.196 174.700 0.008 0.000 1.075 93 T CA -0.894 61.157 62.100 -0.082 0.000 1.005 93 T CB 1.777 70.647 68.868 0.005 0.000 1.136 93 T HN 0.357 nan 8.240 nan 0.000 0.498 94 L N 2.703 123.934 121.223 0.014 0.000 2.012 94 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 94 L C 2.678 179.601 176.870 0.089 0.000 1.073 94 L CA 2.680 57.545 54.840 0.041 0.000 0.748 94 L CB -1.104 40.968 42.059 0.022 0.000 0.891 94 L HN 0.795 nan 8.230 nan 0.000 0.431 95 V N -2.265 117.721 119.914 0.122 0.000 2.407 95 V HA -0.242 3.877 4.120 -0.000 0.000 0.248 95 V C 2.585 178.823 176.094 0.240 0.000 1.055 95 V CA 1.993 64.417 62.300 0.206 0.000 1.049 95 V CB -1.103 30.874 31.823 0.256 0.000 0.662 95 V HN 0.478 nan 8.190 nan 0.000 0.455 96 R N 0.288 120.909 120.500 0.202 0.000 2.075 96 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 96 R C 2.412 178.748 176.300 0.060 0.000 1.114 96 R CA 1.398 57.541 56.100 0.072 0.000 0.972 96 R CB -0.359 30.102 30.300 0.270 0.000 0.869 96 R HN 0.582 nan 8.270 nan 0.000 0.437 97 E N 1.276 121.601 120.200 0.208 0.000 2.267 97 E HA -0.188 4.161 4.350 -0.000 0.000 0.197 97 E C 1.216 177.840 176.600 0.040 0.000 0.998 97 E CA 1.261 57.770 56.400 0.181 0.000 0.830 97 E CB 0.106 29.908 29.700 0.170 0.000 0.751 97 E HN 0.317 nan 8.360 nan 0.000 0.491 98 E N -0.950 119.268 120.200 0.030 0.000 2.274 98 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 98 E C 1.652 178.220 176.600 -0.053 0.000 0.996 98 E CA 1.180 57.587 56.400 0.012 0.000 0.840 98 E CB 0.355 30.093 29.700 0.064 0.000 0.772 98 E HN 0.372 nan 8.360 nan 0.000 0.491 99 V N -1.748 118.069 119.914 -0.160 0.000 3.604 99 V HA 0.287 4.407 4.120 -0.000 0.000 0.277 99 V C 0.620 176.508 176.094 -0.344 0.000 1.399 99 V CA -0.359 61.774 62.300 -0.278 0.000 1.034 99 V CB -0.235 31.298 31.823 -0.484 0.000 0.824 99 V HN 0.106 nan 8.190 nan 0.000 0.439 100 I N -2.832 117.532 120.570 -0.343 0.000 3.174 100 I HA 0.752 4.922 4.170 -0.000 0.000 0.313 100 I C -1.599 174.324 176.117 -0.323 0.000 1.155 100 I CA -0.817 60.253 61.300 -0.383 0.000 0.977 100 I CB 2.244 39.918 38.000 -0.544 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.836 122.045 120.400 -0.318 0.000 2.181 101 D HA 0.576 5.215 4.640 -0.000 0.000 0.248 101 D C -1.334 174.796 176.300 -0.283 0.000 1.020 101 D CA 0.239 54.123 54.000 -0.194 0.000 0.891 101 D CB 2.002 42.734 40.800 -0.113 0.000 1.187 101 D HN 0.293 nan 8.370 nan 0.000 0.443 102 F N 0.405 120.335 119.950 -0.033 0.000 2.532 102 F HA 0.256 4.783 4.527 -0.000 0.000 0.321 102 F C 1.006 176.811 175.800 0.008 0.000 1.089 102 F CA -0.792 57.203 58.000 -0.009 0.000 0.926 102 F CB 1.597 40.589 39.000 -0.013 0.000 1.168 102 F HN 0.143 nan 8.300 nan 0.000 0.459 103 S N 2.217 118.073 115.700 0.261 0.000 2.655 103 S HA 0.436 4.905 4.470 -0.000 0.000 0.265 103 S C -0.056 174.634 174.600 0.150 0.000 1.240 103 S CA -1.019 57.282 58.200 0.169 0.000 0.986 103 S CB 0.673 63.977 63.200 0.174 0.000 0.985 103 S HN 0.384 nan 8.310 nan 0.000 0.562 104 K N 1.808 122.267 120.400 0.098 0.000 2.336 104 K HA 0.263 4.582 4.320 -0.000 0.000 0.262 104 K C -2.288 174.351 176.600 0.065 0.000 0.992 104 K CA -1.771 54.549 56.287 0.054 0.000 0.927 104 K CB -0.472 32.052 32.500 0.039 0.000 0.956 104 K HN 0.552 nan 8.250 nan 0.000 0.495 105 P HA -0.027 nan 4.420 nan 0.000 0.268 105 P C 0.117 177.433 177.300 0.027 0.000 1.204 105 P CA 0.146 63.199 63.100 -0.079 0.000 0.768 105 P CB 0.144 31.739 31.700 -0.175 0.000 0.842 106 F N 0.986 120.986 119.950 0.083 0.000 2.721 106 F HA 0.513 5.039 4.527 -0.000 0.000 0.301 106 F C 0.547 176.419 175.800 0.119 0.000 1.096 106 F CA -0.493 57.576 58.000 0.115 0.000 1.308 106 F CB 0.156 39.260 39.000 0.174 0.000 1.086 106 F HN 0.122 nan 8.300 nan 0.000 0.587 107 M N 0.632 120.116 119.600 -0.193 0.000 2.365 107 M HA 0.475 4.955 4.480 -0.000 0.000 0.288 107 M C -1.607 174.487 176.300 -0.344 0.000 1.152 107 M CA -0.275 54.928 55.300 -0.162 0.000 0.948 107 M CB 2.029 34.591 32.600 -0.063 0.000 1.729 107 M HN -0.110 nan 8.290 nan 0.000 0.487 108 S N 5.363 120.906 115.700 -0.262 0.000 2.525 108 S HA 0.889 5.359 4.470 -0.000 0.000 0.290 108 S C -0.920 173.486 174.600 -0.323 0.000 1.152 108 S CA -0.783 57.244 58.200 -0.288 0.000 1.072 108 S CB 1.371 64.459 63.200 -0.186 0.000 1.027 108 S HN 0.594 nan 8.310 nan 0.000 0.500 109 L N -0.288 120.714 121.223 -0.370 0.000 2.947 109 L HA 1.034 5.373 4.340 -0.000 0.000 0.272 109 L C -0.415 176.276 176.870 -0.299 0.000 1.071 109 L CA -0.797 53.845 54.840 -0.330 0.000 0.987 109 L CB 0.894 42.696 42.059 -0.428 0.000 1.577 109 L HN 0.780 nan 8.230 nan 0.000 0.373 110 G N -0.321 108.324 108.800 -0.259 0.000 2.660 110 G HA2 0.590 4.550 3.960 -0.000 0.000 0.290 110 G HA3 0.590 4.550 3.960 -0.000 0.000 0.290 110 G C -1.345 173.394 174.900 -0.269 0.000 1.432 110 G CA -0.826 44.108 45.100 -0.278 0.000 0.807 110 G HN 0.634 nan 8.290 nan 0.000 0.485 111 I N 1.445 121.792 120.570 -0.371 0.000 2.634 111 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 111 I C 0.858 176.842 176.117 -0.223 0.000 1.124 111 I CA 0.263 61.360 61.300 -0.338 0.000 1.417 111 I CB 1.237 38.894 38.000 -0.572 0.000 1.396 111 I HN 0.622 nan 8.210 nan 0.000 0.571 112 S N 6.056 121.676 115.700 -0.134 0.000 2.685 112 S HA 0.691 5.161 4.470 -0.000 0.000 0.282 112 S C -0.803 173.767 174.600 -0.050 0.000 1.159 112 S CA -0.971 57.185 58.200 -0.074 0.000 0.833 112 S CB 1.802 64.979 63.200 -0.038 0.000 1.151 112 S HN 0.402 nan 8.310 nan 0.000 0.485 113 I N 1.623 122.178 120.570 -0.024 0.000 2.354 113 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 113 I C -0.297 175.829 176.117 0.016 0.000 0.989 113 I CA -0.476 60.813 61.300 -0.019 0.000 1.188 113 I CB 1.663 39.647 38.000 -0.026 0.000 1.342 113 I HN 0.629 nan 8.210 nan 0.000 0.457 114 M N 8.639 128.265 119.600 0.044 0.000 2.205 114 M HA 0.615 5.095 4.480 -0.000 0.000 0.344 114 M C -1.117 175.235 176.300 0.086 0.000 1.085 114 M CA -0.515 54.843 55.300 0.097 0.000 1.001 114 M CB 1.267 33.979 32.600 0.187 0.000 1.626 114 M HN 0.615 nan 8.290 nan 0.000 0.442 115 I N 1.127 121.739 120.570 0.069 0.000 2.957 115 I HA 0.659 4.829 4.170 -0.000 0.000 0.310 115 I C -1.014 175.144 176.117 0.068 0.000 1.063 115 I CA -1.212 60.123 61.300 0.058 0.000 1.033 115 I CB 1.792 39.811 38.000 0.032 0.000 1.230 115 I HN 0.608 nan 8.210 nan 0.000 0.447 116 K N 2.906 123.347 120.400 0.068 0.000 2.249 116 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 116 K C -0.491 176.136 176.600 0.046 0.000 1.033 116 K CA -0.112 56.212 56.287 0.062 0.000 0.946 116 K CB 0.751 33.290 32.500 0.066 0.000 1.005 116 K HN 0.562 nan 8.250 nan 0.000 0.469 117 K N 2.485 122.909 120.400 0.040 0.000 2.530 117 K HA 0.021 4.341 4.320 -0.000 0.000 0.280 117 K C 0.759 177.376 176.600 0.028 0.000 1.004 117 K CA 1.347 57.654 56.287 0.032 0.000 1.071 117 K CB 0.111 32.628 32.500 0.028 0.000 0.876 117 K HN 0.940 nan 8.250 nan 0.000 0.487 118 G N 2.153 110.967 108.800 0.024 0.000 2.213 118 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 118 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 118 G C 0.209 175.121 174.900 0.020 0.000 0.991 118 G CA 0.006 45.118 45.100 0.020 0.000 0.629 118 G HN 0.582 nan 8.290 nan 0.000 0.517 119 T N 4.030 118.598 114.554 0.023 0.000 2.853 119 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 119 T C -1.412 173.295 174.700 0.012 0.000 0.978 119 T CA 0.198 62.311 62.100 0.021 0.000 1.152 119 T CB 1.571 70.454 68.868 0.025 0.000 0.914 119 T HN 0.222 nan 8.240 nan 0.000 0.539 120 P HA 0.235 nan 4.420 nan 0.000 0.232 120 P C -0.856 176.440 177.300 -0.006 0.000 1.738 120 P CA -0.022 63.079 63.100 0.002 0.000 0.948 120 P CB -0.262 31.440 31.700 0.003 0.000 1.943 121 I N 0.856 121.422 120.570 -0.008 0.000 2.569 121 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 121 I C 0.990 177.098 176.117 -0.015 0.000 1.088 121 I CA -0.686 60.602 61.300 -0.021 0.000 1.047 121 I CB 1.815 39.794 38.000 -0.035 0.000 1.237 121 I HN 0.073 nan 8.210 nan 0.000 0.421 122 E N 3.411 123.601 120.200 -0.017 0.000 2.676 122 E HA 0.411 4.761 4.350 -0.000 0.000 0.225 122 E C 0.308 176.903 176.600 -0.007 0.000 0.944 122 E CA 0.554 56.949 56.400 -0.009 0.000 1.156 122 E CB 0.768 30.465 29.700 -0.004 0.000 1.117 122 E HN 0.717 nan 8.360 nan 0.000 0.523 123 S N -3.014 112.677 115.700 -0.015 0.000 2.611 123 S HA 0.689 5.158 4.470 -0.000 0.000 0.268 123 S C 1.280 175.874 174.600 -0.011 0.000 1.156 123 S CA 0.118 58.318 58.200 -0.001 0.000 0.817 123 S CB 1.028 64.234 63.200 0.009 0.000 1.122 123 S HN 0.911 nan 8.310 nan 0.000 0.466 124 A N 0.555 123.403 122.820 0.046 0.000 1.969 124 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 124 A C 2.233 179.832 177.584 0.026 0.000 1.169 124 A CA 2.118 54.199 52.037 0.074 0.000 0.635 124 A CB -1.881 17.318 19.000 0.331 0.000 0.810 124 A HN 1.382 nan 8.150 nan 0.000 0.445 125 E N 0.376 120.590 120.200 0.024 0.000 2.110 125 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 125 E C 1.628 178.210 176.600 -0.030 0.000 0.988 125 E CA 1.604 57.999 56.400 -0.008 0.000 0.804 125 E CB -0.848 28.843 29.700 -0.015 0.000 0.745 125 E HN 0.641 nan 8.360 nan 0.000 0.458 126 D N 0.242 120.619 120.400 -0.038 0.000 2.097 126 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 126 D C 2.125 178.374 176.300 -0.085 0.000 0.989 126 D CA 1.022 54.992 54.000 -0.049 0.000 0.827 126 D CB -0.308 40.466 40.800 -0.043 0.000 0.966 126 D HN 0.417 nan 8.370 nan 0.000 0.456 127 L N 0.931 122.060 121.223 -0.156 0.000 2.012 127 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 127 L C 2.573 179.320 176.870 -0.205 0.000 1.073 127 L CA 1.564 56.224 54.840 -0.300 0.000 0.748 127 L CB -0.598 41.045 42.059 -0.693 0.000 0.891 127 L HN 0.104 nan 8.230 nan 0.000 0.431 128 S N -0.531 115.093 115.700 -0.126 0.000 2.419 128 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 128 S C 1.740 176.344 174.600 0.006 0.000 1.016 128 S CA 0.897 59.098 58.200 0.003 0.000 0.974 128 S CB -0.267 62.961 63.200 0.048 0.000 0.786 128 S HN 0.383 nan 8.310 nan 0.000 0.492 129 K N 1.018 121.408 120.400 -0.017 0.000 2.458 129 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 129 K C 0.332 176.920 176.600 -0.019 0.000 1.024 129 K CA 0.007 56.287 56.287 -0.012 0.000 1.108 129 K CB 0.188 32.679 32.500 -0.014 0.000 0.846 129 K HN 0.719 nan 8.250 nan 0.000 0.518 130 Q N -2.745 117.038 119.800 -0.029 0.000 2.687 130 Q HA 0.506 4.846 4.340 -0.000 0.000 0.305 130 Q C 0.264 176.228 176.000 -0.061 0.000 1.006 130 Q CA -0.634 55.150 55.803 -0.033 0.000 0.763 130 Q CB 0.867 29.589 28.738 -0.027 0.000 1.506 130 Q HN -0.045 nan 8.270 nan 0.000 0.459 131 T N -2.204 112.315 114.554 -0.059 0.000 3.131 131 T HA 0.407 4.756 4.350 -0.000 0.000 0.283 131 T C 1.317 175.984 174.700 -0.054 0.000 0.906 131 T CA 0.680 62.721 62.100 -0.099 0.000 0.882 131 T CB -0.344 nan 68.868 nan 0.000 1.208 131 T HN 0.638 nan 8.240 nan 0.000 0.561 132 E N 1.032 121.220 120.200 -0.021 0.000 2.110 132 E HA 0.237 4.587 4.350 -0.000 0.000 0.193 132 E C 0.895 177.507 176.600 0.020 0.000 0.988 132 E CA 0.808 57.210 56.400 0.003 0.000 0.804 132 E CB -0.531 29.173 29.700 0.007 0.000 0.745 132 E HN 0.791 nan 8.360 nan 0.000 0.458 133 I N 0.880 121.463 120.570 0.022 0.000 2.304 133 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 133 I C 0.464 176.632 176.117 0.086 0.000 1.018 133 I CA -0.883 60.453 61.300 0.060 0.000 1.260 133 I CB 1.581 39.611 38.000 0.049 0.000 1.390 133 I HN 0.332 nan 8.210 nan 0.000 0.475 134 A N 7.042 129.937 122.820 0.125 0.000 2.304 134 A HA 0.723 5.043 4.320 -0.000 0.000 0.271 134 A C -0.907 176.749 177.584 0.120 0.000 1.091 134 A CA -0.047 52.074 52.037 0.141 0.000 0.812 134 A CB 0.484 19.647 19.000 0.272 0.000 1.056 134 A HN 0.715 nan 8.150 nan 0.000 0.489 135 Y N -2.335 117.994 120.300 0.048 0.000 2.581 135 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 135 Y C -0.053 175.810 175.900 -0.061 0.000 1.108 135 Y CA -0.561 57.397 58.100 -0.238 0.000 1.033 135 Y CB 0.723 39.072 38.460 -0.185 0.000 1.318 135 Y HN 1.125 nan 8.280 nan 0.000 0.459 136 G N 0.048 108.868 108.800 0.033 0.000 2.682 136 G HA2 0.660 4.620 3.960 -0.000 0.000 0.303 136 G HA3 0.660 4.620 3.960 -0.000 0.000 0.303 136 G C -1.287 173.770 174.900 0.262 0.000 1.341 136 G CA -0.411 44.725 45.100 0.059 0.000 0.784 136 G HN 1.206 nan 8.290 nan 0.000 0.497 137 T N -2.626 112.177 114.554 0.414 0.000 2.804 137 T HA 0.669 5.018 4.350 -0.000 0.000 0.290 137 T C -0.621 174.441 174.700 0.603 0.000 1.099 137 T CA -0.649 61.696 62.100 0.408 0.000 1.011 137 T CB 1.462 70.555 68.868 0.374 0.000 1.291 137 T HN 1.052 nan 8.240 nan 0.000 0.523 138 L N 1.611 123.090 121.223 0.426 0.000 2.461 138 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 138 L C -0.060 176.997 176.870 0.310 0.000 1.197 138 L CA 0.176 55.256 54.840 0.400 0.000 0.836 138 L CB 0.144 42.370 42.059 0.278 0.000 1.105 138 L HN 0.768 nan 8.230 nan 0.000 0.477 139 D N 1.772 122.326 120.400 0.257 0.000 2.225 139 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 139 D C 0.340 176.695 176.300 0.092 0.000 1.052 139 D CA 0.655 54.725 54.000 0.117 0.000 0.909 139 D CB 1.370 42.240 40.800 0.116 0.000 1.186 139 D HN 0.711 nan 8.370 nan 0.000 0.431 140 S N -0.017 115.700 115.700 0.028 0.000 3.018 140 S HA -0.092 4.378 4.470 -0.000 0.000 0.274 140 S C 0.521 175.172 174.600 0.085 0.000 1.300 140 S CA 0.842 59.075 58.200 0.056 0.000 1.179 140 S CB -1.598 61.657 63.200 0.092 0.000 1.427 140 S HN 0.761 nan 8.310 nan 0.000 0.668 141 G N 0.932 109.768 108.800 0.060 0.000 2.932 141 G HA2 0.623 4.583 3.960 -0.000 0.000 0.283 141 G HA3 0.623 4.583 3.960 -0.000 0.000 0.283 141 G C 0.732 175.635 174.900 0.005 0.000 1.336 141 G CA 0.206 45.316 45.100 0.018 0.000 1.056 141 G HN 0.723 nan 8.290 nan 0.000 0.522 142 S N -1.350 114.332 115.700 -0.031 0.000 2.423 142 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 142 S C 1.999 176.599 174.600 -0.001 0.000 1.014 142 S CA 2.100 60.290 58.200 -0.017 0.000 0.965 142 S CB -0.473 62.701 63.200 -0.043 0.000 0.785 142 S HN 0.432 nan 8.310 nan 0.000 0.495 143 T N 2.119 116.675 114.554 0.003 0.000 2.737 143 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 143 T C 1.753 176.605 174.700 0.252 0.000 1.038 143 T CA 1.546 63.687 62.100 0.069 0.000 1.144 143 T CB -0.280 68.625 68.868 0.063 0.000 0.866 143 T HN 0.574 nan 8.240 nan 0.000 0.434 144 K N 0.799 121.321 120.400 0.203 0.000 2.026 144 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 144 K C 2.326 178.938 176.600 0.020 0.000 1.048 144 K CA 1.490 57.906 56.287 0.215 0.000 0.929 144 K CB -0.074 32.467 32.500 0.069 0.000 0.713 144 K HN 0.077 nan 8.250 nan 0.000 0.439 145 E N 0.221 120.395 120.200 -0.043 0.000 2.153 145 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 145 E C 1.604 178.094 176.600 -0.183 0.000 0.988 145 E CA 1.128 57.441 56.400 -0.146 0.000 0.811 145 E CB -0.360 29.296 29.700 -0.073 0.000 0.746 145 E HN 0.392 nan 8.360 nan 0.000 0.466 146 F N -0.286 119.521 119.950 -0.238 0.000 2.095 146 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 146 F C 1.664 177.203 175.800 -0.435 0.000 1.104 146 F CA 1.622 59.404 58.000 -0.364 0.000 1.232 146 F CB -0.469 38.227 39.000 -0.508 0.000 0.987 146 F HN 0.047 nan 8.300 nan 0.000 0.475 147 F N 0.434 120.223 119.950 -0.268 0.000 2.146 147 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 147 F C 2.732 178.084 175.800 -0.746 0.000 1.096 147 F CA 1.614 59.423 58.000 -0.317 0.000 1.275 147 F CB -0.886 38.193 39.000 0.132 0.000 1.008 147 F HN -0.117 nan 8.300 nan 0.000 0.480 148 R N 0.457 120.314 120.500 -1.072 0.000 2.096 148 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 148 R C 1.845 177.707 176.300 -0.731 0.000 1.127 148 R CA 1.217 56.331 56.100 -1.644 0.000 0.968 148 R CB -0.005 29.563 30.300 -1.220 0.000 0.861 148 R HN 0.083 nan 8.270 nan 0.000 0.440 149 R N 0.141 120.338 120.500 -0.506 0.000 2.300 149 R HA 0.122 4.461 4.340 -0.000 0.000 0.199 149 R C 0.623 176.740 176.300 -0.305 0.000 0.920 149 R CA 0.052 55.959 56.100 -0.322 0.000 1.046 149 R CB -0.023 30.125 30.300 -0.254 0.000 0.984 149 R HN 0.012 nan 8.270 nan 0.000 0.493 150 S N 1.159 116.615 115.700 -0.406 0.000 2.549 150 S HA 0.079 4.549 4.470 -0.000 0.000 0.283 150 S C 0.765 175.296 174.600 -0.115 0.000 1.320 150 S CA 0.031 58.031 58.200 -0.332 0.000 1.058 150 S CB 0.659 63.609 63.200 -0.418 0.000 0.882 150 S HN 0.151 nan 8.310 nan 0.000 0.498 151 K N 3.004 123.358 120.400 -0.076 0.000 2.387 151 K HA 0.270 4.589 4.320 -0.000 0.000 0.203 151 K C 0.426 177.018 176.600 -0.013 0.000 1.030 151 K CA 0.076 56.348 56.287 -0.026 0.000 1.099 151 K CB 0.368 32.850 32.500 -0.030 0.000 0.863 151 K HN 0.695 nan 8.250 nan 0.000 0.529 152 I N 0.923 121.486 120.570 -0.011 0.000 2.441 152 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 152 I C 1.654 177.724 176.117 -0.078 0.000 1.049 152 I CA -0.168 61.094 61.300 -0.064 0.000 1.381 152 I CB 0.012 37.944 38.000 -0.114 0.000 1.409 152 I HN 0.262 nan 8.210 nan 0.000 0.523 153 A N 4.535 127.301 122.820 -0.091 0.000 1.870 153 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 153 A C 2.221 179.776 177.584 -0.048 0.000 1.224 153 A CA 2.661 54.666 52.037 -0.054 0.000 0.650 153 A CB -1.162 17.802 19.000 -0.061 0.000 0.836 153 A HN 1.417 nan 8.150 nan 0.000 0.454 154 V N -0.980 118.827 119.914 -0.178 0.000 2.287 154 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 154 V C 2.407 178.565 176.094 0.106 0.000 1.053 154 V CA 2.349 64.571 62.300 -0.129 0.000 1.027 154 V CB -1.102 30.532 31.823 -0.314 0.000 0.646 154 V HN 0.556 nan 8.190 nan 0.000 0.447 155 F N 0.345 120.416 119.950 0.202 0.000 2.234 155 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 155 F C 2.379 178.394 175.800 0.358 0.000 1.087 155 F CA 1.055 59.259 58.000 0.340 0.000 1.340 155 F CB -1.047 38.058 39.000 0.174 0.000 1.031 155 F HN 0.293 nan 8.300 nan 0.000 0.500 156 D N 0.798 121.415 120.400 0.363 0.000 2.144 156 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 156 D C 2.164 178.671 176.300 0.346 0.000 0.978 156 D CA 1.020 55.219 54.000 0.333 0.000 0.833 156 D CB 0.023 40.938 40.800 0.192 0.000 0.961 156 D HN 0.305 nan 8.370 nan 0.000 0.470 157 K N -0.129 120.431 120.400 0.266 0.000 2.097 157 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 157 K C 2.433 179.222 176.600 0.314 0.000 1.049 157 K CA 0.872 57.296 56.287 0.228 0.000 0.933 157 K CB 0.025 32.618 32.500 0.155 0.000 0.717 157 K HN 0.136 nan 8.250 nan 0.000 0.442 158 M N -0.439 119.411 119.600 0.416 0.000 2.132 158 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 158 M C 2.070 178.668 176.300 0.496 0.000 1.065 158 M CA 1.502 57.113 55.300 0.518 0.000 1.122 158 M CB -0.431 32.477 32.600 0.514 0.000 1.365 158 M HN 0.412 nan 8.290 nan 0.000 0.411 159 W N 1.146 122.629 121.300 0.304 0.000 2.358 159 W HA -0.186 4.474 4.660 -0.000 0.000 0.303 159 W C 1.623 178.238 176.519 0.160 0.000 1.208 159 W CA 1.686 59.171 57.345 0.234 0.000 1.274 159 W CB -0.307 29.317 29.460 0.274 0.000 1.138 159 W HN 0.162 nan 8.180 nan 0.000 0.515 160 T N 0.562 115.172 114.554 0.092 0.000 2.720 160 T HA -0.328 4.021 4.350 -0.000 0.000 0.268 160 T C 1.322 175.941 174.700 -0.136 0.000 1.037 160 T CA 2.150 64.201 62.100 -0.082 0.000 1.144 160 T CB -0.939 67.969 68.868 0.067 0.000 0.864 160 T HN 0.399 nan 8.240 nan 0.000 0.444 161 Y N 1.600 121.837 120.300 -0.105 0.000 2.109 161 Y HA -0.058 4.491 4.550 -0.000 0.000 0.285 161 Y C 2.318 178.048 175.900 -0.284 0.000 1.131 161 Y CA 1.246 59.247 58.100 -0.164 0.000 1.121 161 Y CB -0.554 37.830 38.460 -0.127 0.000 0.987 161 Y HN 0.090 nan 8.280 nan 0.000 0.495 162 M N 0.870 120.047 119.600 -0.704 0.000 2.108 162 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 162 M C 2.351 178.262 176.300 -0.648 0.000 1.066 162 M CA 2.395 57.190 55.300 -0.843 0.000 1.107 162 M CB -0.517 31.870 32.600 -0.355 0.000 1.356 162 M HN 0.387 nan 8.290 nan 0.000 0.406 163 R N -0.499 119.586 120.500 -0.691 0.000 2.152 163 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 163 R C 1.236 177.313 176.300 -0.372 0.000 1.117 163 R CA 1.720 57.436 56.100 -0.640 0.000 0.981 163 R CB -0.440 29.115 30.300 -1.242 0.000 0.870 163 R HN 0.161 nan 8.270 nan 0.000 0.451 164 S N 0.075 115.531 115.700 -0.407 0.000 2.539 164 S HA 0.339 4.808 4.470 -0.000 0.000 0.221 164 S C 0.420 174.842 174.600 -0.298 0.000 0.987 164 S CA -0.109 57.922 58.200 -0.281 0.000 0.929 164 S CB 0.975 64.044 63.200 -0.218 0.000 0.832 164 S HN 0.520 nan 8.310 nan 0.000 0.492 165 A N 2.042 124.575 122.820 -0.478 0.000 2.498 165 A HA 0.413 4.733 4.320 -0.000 0.000 0.239 165 A C 0.117 177.546 177.584 -0.258 0.000 1.068 165 A CA 0.230 51.991 52.037 -0.460 0.000 0.766 165 A CB 0.222 18.745 19.000 -0.795 0.000 1.003 165 A HN 0.415 nan 8.150 nan 0.000 0.497 166 E N 1.847 121.948 120.200 -0.164 0.000 2.278 166 E HA 0.412 4.762 4.350 -0.000 0.000 0.272 166 E C -2.323 174.234 176.600 -0.072 0.000 0.890 166 E CA -1.480 54.859 56.400 -0.102 0.000 0.770 166 E CB 1.427 31.083 29.700 -0.074 0.000 1.212 166 E HN 0.770 nan 8.360 nan 0.000 0.415 167 P HA 0.029 nan 4.420 nan 0.000 0.272 167 P C -0.079 177.165 177.300 -0.094 0.000 1.254 167 P CA -0.493 62.568 63.100 -0.065 0.000 0.795 167 P CB 0.684 32.352 31.700 -0.054 0.000 1.022 168 S N -0.608 115.051 115.700 -0.067 0.000 2.558 168 S HA 0.023 4.493 4.470 -0.000 0.000 0.293 168 S C 1.159 175.674 174.600 -0.141 0.000 1.292 168 S CA -0.245 57.913 58.200 -0.071 0.000 1.063 168 S CB -0.170 63.065 63.200 0.058 0.000 0.831 168 S HN 0.350 nan 8.310 nan 0.000 0.499 169 V N 3.366 123.085 119.914 -0.326 0.000 3.647 169 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 169 V C 0.214 176.186 176.094 -0.204 0.000 1.314 169 V CA -0.147 62.001 62.300 -0.254 0.000 1.125 169 V CB -1.076 30.535 31.823 -0.352 0.000 0.907 169 V HN 0.607 nan 8.190 nan 0.000 0.434 170 F N 1.659 121.675 119.950 0.110 0.000 2.370 170 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 170 F C 0.364 176.242 175.800 0.131 0.000 1.116 170 F CA -0.694 57.403 58.000 0.163 0.000 1.123 170 F CB 1.451 40.529 39.000 0.130 0.000 1.238 170 F HN 0.041 nan 8.300 nan 0.000 0.536 171 V N -1.288 118.851 119.914 0.376 0.000 3.001 171 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 171 V C 0.421 176.639 176.094 0.207 0.000 1.099 171 V CA -0.787 61.640 62.300 0.212 0.000 0.989 171 V CB 1.024 32.922 31.823 0.124 0.000 1.040 171 V HN 0.807 nan 8.190 nan 0.000 0.434 172 R N 0.998 121.579 120.500 0.136 0.000 2.093 172 R HA 0.361 4.701 4.340 -0.000 0.000 0.224 172 R C 1.153 177.540 176.300 0.144 0.000 1.101 172 R CA 1.695 57.870 56.100 0.125 0.000 0.979 172 R CB -1.008 29.342 30.300 0.083 0.000 0.877 172 R HN 1.404 nan 8.270 nan 0.000 0.441 173 T N -5.923 108.711 114.554 0.134 0.000 2.864 173 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 173 T C 0.850 175.644 174.700 0.157 0.000 1.166 173 T CA 0.173 62.365 62.100 0.152 0.000 1.007 173 T CB 1.659 70.592 68.868 0.107 0.000 1.219 173 T HN 0.018 nan 8.240 nan 0.000 0.506 174 T N 1.393 116.073 114.554 0.210 0.000 2.665 174 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 174 T C 2.394 177.158 174.700 0.107 0.000 1.035 174 T CA 2.012 64.257 62.100 0.242 0.000 1.151 174 T CB -0.908 68.125 68.868 0.275 0.000 0.862 174 T HN 0.882 nan 8.240 nan 0.000 0.438 175 A N 1.113 123.989 122.820 0.094 0.000 1.940 175 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 175 A C 2.196 179.777 177.584 -0.006 0.000 1.176 175 A CA 2.046 54.115 52.037 0.053 0.000 0.631 175 A CB -0.615 18.419 19.000 0.058 0.000 0.814 175 A HN 0.639 nan 8.150 nan 0.000 0.446 176 E N -0.758 119.431 120.200 -0.018 0.000 2.106 176 E HA -0.083 4.266 4.350 -0.000 0.000 0.192 176 E C 2.078 178.577 176.600 -0.167 0.000 0.984 176 E CA 0.839 57.202 56.400 -0.061 0.000 0.806 176 E CB -0.350 29.335 29.700 -0.025 0.000 0.750 176 E HN 0.540 nan 8.360 nan 0.000 0.458 177 G N 0.433 109.051 108.800 -0.303 0.000 2.404 177 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.215 177 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.215 177 G C 1.630 176.235 174.900 -0.493 0.000 1.174 177 G CA 0.886 45.512 45.100 -0.790 0.000 0.780 177 G HN 0.209 nan 8.290 nan 0.000 0.537 178 V N 1.599 121.368 119.914 -0.242 0.000 2.358 178 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 178 V C 3.321 179.404 176.094 -0.019 0.000 1.047 178 V CA 1.922 64.200 62.300 -0.037 0.000 1.035 178 V CB -0.870 30.980 31.823 0.045 0.000 0.658 178 V HN 0.462 nan 8.190 nan 0.000 0.452 179 A N 0.103 122.897 122.820 -0.043 0.000 1.933 179 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 179 A C 2.403 179.960 177.584 -0.046 0.000 1.175 179 A CA 2.121 54.139 52.037 -0.032 0.000 0.628 179 A CB -0.571 18.407 19.000 -0.037 0.000 0.814 179 A HN 0.497 nan 8.150 nan 0.000 0.444 180 R N -0.500 119.941 120.500 -0.098 0.000 2.096 180 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 180 R C 1.885 178.192 176.300 0.012 0.000 1.127 180 R CA 1.644 57.651 56.100 -0.156 0.000 0.968 180 R CB -0.354 29.689 30.300 -0.428 0.000 0.861 180 R HN 0.307 nan 8.270 nan 0.000 0.440 181 V N 0.837 120.842 119.914 0.151 0.000 2.307 181 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 181 V C 2.339 178.505 176.094 0.120 0.000 1.045 181 V CA 1.950 64.390 62.300 0.233 0.000 1.024 181 V CB -0.494 31.453 31.823 0.207 0.000 0.651 181 V HN 0.370 nan 8.190 nan 0.000 0.449 182 R N 0.526 121.068 120.500 0.070 0.000 2.120 182 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 182 R C 2.241 178.561 176.300 0.034 0.000 1.123 182 R CA 1.767 57.895 56.100 0.046 0.000 0.975 182 R CB -0.330 29.988 30.300 0.030 0.000 0.866 182 R HN 0.560 nan 8.270 nan 0.000 0.446 183 K N 0.506 120.919 120.400 0.021 0.000 2.374 183 K HA 0.065 4.385 4.320 -0.000 0.000 0.196 183 K C 1.447 178.057 176.600 0.016 0.000 1.023 183 K CA 0.763 57.055 56.287 0.009 0.000 1.103 183 K CB 0.191 32.684 32.500 -0.012 0.000 0.848 183 K HN 0.326 nan 8.250 nan 0.000 0.528 184 S N 0.283 116.010 115.700 0.044 0.000 2.527 184 S HA 0.033 4.503 4.470 -0.000 0.000 0.222 184 S C 0.883 175.521 174.600 0.063 0.000 0.985 184 S CA 0.624 58.864 58.200 0.066 0.000 0.921 184 S CB -0.299 62.993 63.200 0.153 0.000 0.772 184 S HN 0.545 nan 8.310 nan 0.000 0.529 185 K N 0.371 120.802 120.400 0.052 0.000 3.088 185 K HA -0.175 4.145 4.320 -0.000 0.000 0.273 185 K C 0.818 177.449 176.600 0.051 0.000 1.111 185 K CA 0.329 56.642 56.287 0.043 0.000 0.803 185 K CB -2.152 30.367 32.500 0.032 0.000 1.226 185 K HN 0.991 nan 8.250 nan 0.000 0.485 186 G N -0.029 108.813 108.800 0.069 0.000 2.157 186 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 186 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 186 G C 0.482 175.430 174.900 0.080 0.000 0.979 186 G CA 0.493 45.634 45.100 0.069 0.000 0.650 186 G HN 0.183 nan 8.290 nan 0.000 0.529 187 K N -0.728 119.734 120.400 0.103 0.000 2.417 187 K HA 0.306 4.625 4.320 -0.000 0.000 0.196 187 K C -0.216 176.502 176.600 0.197 0.000 1.023 187 K CA -0.157 56.198 56.287 0.114 0.000 1.122 187 K CB 0.299 32.853 32.500 0.090 0.000 0.850 187 K HN 0.585 nan 8.250 nan 0.000 0.521 188 Y N 0.078 120.415 120.300 0.062 0.000 2.396 188 Y HA 0.476 5.026 4.550 -0.000 0.000 0.332 188 Y C -1.537 174.434 175.900 0.119 0.000 1.034 188 Y CA -1.330 56.824 58.100 0.089 0.000 1.057 188 Y CB 1.518 40.014 38.460 0.060 0.000 1.220 188 Y HN -0.023 nan 8.280 nan 0.000 0.440 189 A N 5.035 127.621 122.820 -0.389 0.000 2.350 189 A HA 0.642 4.961 4.320 -0.000 0.000 0.324 189 A C -2.389 174.966 177.584 -0.382 0.000 1.118 189 A CA -0.566 51.335 52.037 -0.227 0.000 0.783 189 A CB 0.812 19.751 19.000 -0.101 0.000 1.236 189 A HN 0.683 nan 8.150 nan 0.000 0.457 190 Y N 1.935 122.093 120.300 -0.237 0.000 2.335 190 Y HA 0.597 5.146 4.550 -0.000 0.000 0.338 190 Y C -0.920 174.980 175.900 -0.001 0.000 0.977 190 Y CA -1.211 56.825 58.100 -0.105 0.000 1.114 190 Y CB 1.327 39.842 38.460 0.091 0.000 1.182 190 Y HN 0.549 nan 8.280 nan 0.000 0.463 191 L N 8.210 129.235 121.223 -0.330 0.000 2.257 191 L HA 0.541 4.881 4.340 -0.000 0.000 0.290 191 L C -0.610 175.958 176.870 -0.503 0.000 1.044 191 L CA -0.372 54.309 54.840 -0.266 0.000 0.810 191 L CB 0.424 42.457 42.059 -0.044 0.000 1.193 191 L HN 0.643 nan 8.230 nan 0.000 0.425 192 L N -0.169 120.845 121.223 -0.347 0.000 2.491 192 L HA 0.623 4.962 4.340 -0.000 0.000 0.254 192 L C -0.821 175.986 176.870 -0.105 0.000 1.048 192 L CA -1.126 53.551 54.840 -0.270 0.000 0.855 192 L CB 1.823 43.720 42.059 -0.270 0.000 1.466 192 L HN 0.345 nan 8.230 nan 0.000 0.409 193 E N 0.885 121.059 120.200 -0.043 0.000 2.414 193 E HA 0.034 4.383 4.350 -0.000 0.000 0.263 193 E C 0.951 177.574 176.600 0.039 0.000 1.000 193 E CA 0.483 56.869 56.400 -0.023 0.000 0.914 193 E CB 1.248 30.973 29.700 0.042 0.000 0.948 193 E HN 0.771 nan 8.360 nan 0.000 0.444 194 S N 2.392 118.084 115.700 -0.014 0.000 2.372 194 S HA -0.311 4.159 4.470 -0.000 0.000 0.227 194 S C 2.018 176.698 174.600 0.133 0.000 1.044 194 S CA 2.120 60.337 58.200 0.028 0.000 1.050 194 S CB -1.047 62.131 63.200 -0.038 0.000 0.901 194 S HN 0.750 nan 8.310 nan 0.000 0.447 195 T N -0.327 114.322 114.554 0.159 0.000 2.720 195 T HA -0.132 4.217 4.350 -0.000 0.000 0.268 195 T C 1.713 176.751 174.700 0.563 0.000 1.037 195 T CA 1.653 63.958 62.100 0.341 0.000 1.144 195 T CB -0.596 68.511 68.868 0.398 0.000 0.864 195 T HN 0.331 nan 8.240 nan 0.000 0.444 196 M N 2.190 122.049 119.600 0.432 0.000 2.132 196 M HA 0.093 4.573 4.480 -0.000 0.000 0.263 196 M C 2.035 178.544 176.300 0.348 0.000 1.065 196 M CA 1.211 56.746 55.300 0.391 0.000 1.122 196 M CB -1.106 31.691 32.600 0.327 0.000 1.365 196 M HN 0.193 nan 8.290 nan 0.000 0.411 197 N N 0.485 119.346 118.700 0.269 0.000 2.069 197 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 197 N C 1.536 177.184 175.510 0.230 0.000 1.031 197 N CA 1.964 55.142 53.050 0.214 0.000 0.852 197 N CB -0.212 38.362 38.487 0.145 0.000 1.018 197 N HN 0.559 nan 8.380 nan 0.000 0.423 198 E N -1.221 119.152 120.200 0.290 0.000 2.110 198 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 198 E C 1.702 178.520 176.600 0.363 0.000 0.988 198 E CA 0.953 57.555 56.400 0.338 0.000 0.804 198 E CB -0.236 29.699 29.700 0.392 0.000 0.745 198 E HN 0.494 nan 8.360 nan 0.000 0.458 199 Y N 1.332 121.767 120.300 0.226 0.000 2.133 199 Y HA -0.200 4.349 4.550 -0.000 0.000 0.287 199 Y C 1.953 177.818 175.900 -0.059 0.000 1.134 199 Y CA 1.243 59.264 58.100 -0.132 0.000 1.133 199 Y CB -0.097 38.069 38.460 -0.490 0.000 0.987 199 Y HN -0.056 nan 8.280 nan 0.000 0.502 200 I N 0.999 121.518 120.570 -0.086 0.000 2.361 200 I HA -0.266 3.903 4.170 -0.000 0.000 0.251 200 I C 2.338 178.391 176.117 -0.107 0.000 1.133 200 I CA 1.653 62.860 61.300 -0.156 0.000 1.413 200 I CB -1.401 36.637 38.000 0.063 0.000 1.073 200 I HN 0.436 nan 8.210 nan 0.000 0.424 201 E N 0.532 120.729 120.200 -0.004 0.000 2.265 201 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 201 E C 1.174 177.774 176.600 0.001 0.000 0.996 201 E CA 0.742 57.160 56.400 0.029 0.000 0.832 201 E CB 0.267 30.022 29.700 0.092 0.000 0.756 201 E HN 0.406 nan 8.360 nan 0.000 0.491 202 Q N 0.465 120.228 119.800 -0.061 0.000 2.201 202 Q HA 0.134 4.474 4.340 -0.000 0.000 0.217 202 Q C -0.525 175.381 176.000 -0.157 0.000 0.860 202 Q CA 0.122 55.891 55.803 -0.057 0.000 0.984 202 Q CB 0.689 29.428 28.738 0.003 0.000 1.095 202 Q HN 0.023 nan 8.270 nan 0.000 0.477 203 R N 0.462 120.844 120.500 -0.196 0.000 2.670 203 R HA 0.434 4.774 4.340 -0.000 0.000 0.289 203 R C 0.078 176.322 176.300 -0.094 0.000 0.965 203 R CA -0.689 55.294 56.100 -0.195 0.000 0.899 203 R CB 1.432 31.545 30.300 -0.312 0.000 1.173 203 R HN -0.047 nan 8.270 nan 0.000 0.456 204 K N 2.651 123.015 120.400 -0.061 0.000 2.380 204 K HA 0.065 4.385 4.320 -0.000 0.000 0.267 204 K C -1.307 175.278 176.600 -0.024 0.000 0.990 204 K CA -0.968 55.301 56.287 -0.029 0.000 0.946 204 K CB 0.472 32.962 32.500 -0.017 0.000 0.937 204 K HN 0.336 nan 8.250 nan 0.000 0.491 205 P HA 0.050 nan 4.420 nan 0.000 0.256 205 P C -0.699 176.601 177.300 -0.000 0.000 1.335 205 P CA 0.051 63.149 63.100 -0.002 0.000 0.808 205 P CB -0.423 31.279 31.700 0.004 0.000 1.305 206 c N 1.182 119.778 118.600 -0.006 0.000 4.167 206 c HA -0.113 4.457 4.570 -0.000 0.000 0.302 206 c C 1.090 175.187 174.090 0.013 0.000 1.384 206 c CA 0.927 57.257 56.329 0.001 0.000 2.041 206 c CB -3.124 39.389 42.510 0.005 0.000 1.303 206 c HN 0.523 nan 8.230 nan 0.000 0.718 207 D N -0.567 119.843 120.400 0.017 0.000 2.431 207 D HA 0.169 4.809 4.640 -0.000 0.000 0.213 207 D C 0.548 176.870 176.300 0.036 0.000 1.130 207 D CA 0.779 54.794 54.000 0.025 0.000 0.834 207 D CB 0.079 40.894 40.800 0.024 0.000 0.985 207 D HN 0.700 nan 8.370 nan 0.000 0.504 208 T N -1.756 112.822 114.554 0.039 0.000 2.942 208 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 208 T C -0.023 174.709 174.700 0.054 0.000 1.044 208 T CA -0.966 61.167 62.100 0.055 0.000 1.023 208 T CB 2.329 71.240 68.868 0.071 0.000 1.123 208 T HN 0.247 nan 8.240 nan 0.000 0.512 209 M N 0.078 119.714 119.600 0.061 0.000 2.534 209 M HA 0.571 5.050 4.480 -0.000 0.000 0.280 209 M C -1.566 174.771 176.300 0.062 0.000 1.217 209 M CA -0.984 54.351 55.300 0.059 0.000 0.893 209 M CB 2.373 35.001 32.600 0.045 0.000 1.730 209 M HN 0.725 nan 8.290 nan 0.000 0.483 210 K N 2.885 123.323 120.400 0.065 0.000 2.258 210 K HA 0.623 4.943 4.320 -0.000 0.000 0.284 210 K C -1.163 175.460 176.600 0.038 0.000 1.051 210 K CA -0.600 55.721 56.287 0.057 0.000 0.923 210 K CB 1.086 33.628 32.500 0.070 0.000 1.046 210 K HN 0.700 nan 8.250 nan 0.000 0.474 211 V N 0.678 120.607 119.914 0.025 0.000 2.769 211 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 211 V C 0.112 176.211 176.094 0.008 0.000 1.061 211 V CA 0.083 62.393 62.300 0.015 0.000 0.931 211 V CB 0.781 32.610 31.823 0.010 0.000 1.010 211 V HN 1.092 nan 8.190 nan 0.000 0.433 212 G N 1.997 110.802 108.800 0.007 0.000 2.829 212 G HA2 0.353 4.313 3.960 -0.000 0.000 0.628 212 G HA3 0.353 4.313 3.960 -0.000 0.000 0.628 212 G C 0.172 175.074 174.900 0.003 0.000 1.412 212 G CA -0.088 45.016 45.100 0.007 0.000 0.864 212 G HN 2.070 nan 8.290 nan 0.000 0.544 213 G N -0.345 108.457 108.800 0.004 0.000 2.580 213 G HA2 0.533 4.493 3.960 -0.000 0.000 0.278 213 G HA3 0.533 4.493 3.960 -0.000 0.000 0.278 213 G C 0.155 175.043 174.900 -0.020 0.000 1.212 213 G CA -0.210 44.886 45.100 -0.007 0.000 0.939 213 G HN 0.857 nan 8.290 nan 0.000 0.513 214 N N -0.743 117.929 118.700 -0.047 0.000 2.508 214 N HA 0.106 4.845 4.740 -0.000 0.000 0.264 214 N C 1.117 176.568 175.510 -0.098 0.000 1.216 214 N CA -0.575 52.419 53.050 -0.094 0.000 0.943 214 N CB 1.536 39.947 38.487 -0.127 0.000 1.113 214 N HN 0.142 nan 8.380 nan 0.000 0.447 215 L N 0.415 121.525 121.223 -0.188 0.000 2.313 215 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 215 L C 0.739 177.441 176.870 -0.280 0.000 1.119 215 L CA 1.257 55.967 54.840 -0.218 0.000 0.809 215 L CB -0.620 41.120 42.059 -0.532 0.000 0.933 215 L HN 0.690 nan 8.230 nan 0.000 0.449 216 D N -3.794 116.377 120.400 -0.381 0.000 2.759 216 D HA 0.404 5.044 4.640 -0.000 0.000 0.321 216 D C -0.898 175.249 176.300 -0.255 0.000 1.267 216 D CA -0.697 53.115 54.000 -0.314 0.000 0.933 216 D CB 1.095 41.579 40.800 -0.527 0.000 1.431 216 D HN -0.245 nan 8.370 nan 0.000 0.504 217 S N -1.059 114.516 115.700 -0.208 0.000 2.571 217 S HA 0.730 5.199 4.470 -0.000 0.000 0.284 217 S C -0.730 173.748 174.600 -0.204 0.000 1.128 217 S CA -0.924 57.160 58.200 -0.194 0.000 0.970 217 S CB 1.641 64.759 63.200 -0.138 0.000 1.039 217 S HN 0.719 nan 8.310 nan 0.000 0.485 218 K N 0.633 120.884 120.400 -0.249 0.000 2.491 218 K HA 0.825 5.145 4.320 -0.000 0.000 0.275 218 K C -0.632 175.765 176.600 -0.339 0.000 0.982 218 K CA -1.273 54.855 56.287 -0.264 0.000 0.794 218 K CB 0.750 33.092 32.500 -0.264 0.000 1.488 218 K HN 0.695 nan 8.250 nan 0.000 0.360 219 G N -0.414 108.163 108.800 -0.371 0.000 2.684 219 G HA2 0.579 4.539 3.960 -0.000 0.000 0.290 219 G HA3 0.579 4.539 3.960 -0.000 0.000 0.290 219 G C -2.045 172.582 174.900 -0.456 0.000 1.425 219 G CA -0.635 44.184 45.100 -0.469 0.000 0.822 219 G HN 0.283 nan 8.290 nan 0.000 0.482 220 Y N -0.432 119.548 120.300 -0.534 0.000 2.361 220 Y HA 0.730 5.280 4.550 -0.000 0.000 0.332 220 Y C 0.868 176.339 175.900 -0.714 0.000 1.101 220 Y CA -0.906 56.805 58.100 -0.649 0.000 1.137 220 Y CB 2.094 40.001 38.460 -0.923 0.000 1.207 220 Y HN 0.756 nan 8.280 nan 0.000 0.463 221 G N 2.156 110.912 108.800 -0.074 0.000 2.642 221 G HA2 0.593 4.553 3.960 -0.000 0.000 0.293 221 G HA3 0.593 4.553 3.960 -0.000 0.000 0.293 221 G C -1.560 173.683 174.900 0.570 0.000 1.341 221 G CA -0.854 44.390 45.100 0.239 0.000 0.916 221 G HN 0.354 nan 8.290 nan 0.000 0.474 222 I N 1.245 122.127 120.570 0.520 0.000 2.395 222 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 222 I C 0.765 176.992 176.117 0.183 0.000 1.023 222 I CA -0.613 60.881 61.300 0.322 0.000 1.350 222 I CB 0.839 38.955 38.000 0.194 0.000 1.409 222 I HN 0.540 nan 8.210 nan 0.000 0.507 223 A N 5.581 128.406 122.820 0.008 0.000 2.340 223 A HA 0.881 5.201 4.320 -0.000 0.000 0.331 223 A C 0.023 177.475 177.584 -0.220 0.000 1.140 223 A CA -0.353 51.518 52.037 -0.276 0.000 0.801 223 A CB 1.257 19.909 19.000 -0.580 0.000 1.234 223 A HN 0.785 nan 8.150 nan 0.000 0.469 224 T N -0.683 113.717 114.554 -0.257 0.000 2.883 224 T HA 0.748 5.098 4.350 -0.000 0.000 0.296 224 T C -3.228 171.334 174.700 -0.231 0.000 1.117 224 T CA -2.015 59.965 62.100 -0.201 0.000 1.006 224 T CB 1.463 70.246 68.868 -0.142 0.000 1.191 224 T HN 0.302 nan 8.240 nan 0.000 0.508 225 P HA 0.234 nan 4.420 nan 0.000 0.271 225 P C -0.328 176.870 177.300 -0.169 0.000 1.218 225 P CA -0.501 62.479 63.100 -0.200 0.000 0.780 225 P CB 0.384 31.987 31.700 -0.162 0.000 0.901 226 K N 1.545 121.843 120.400 -0.171 0.000 2.448 226 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 226 K C 1.267 177.810 176.600 -0.096 0.000 1.009 226 K CA 1.138 57.348 56.287 -0.128 0.000 0.995 226 K CB -0.388 32.039 32.500 -0.120 0.000 0.917 226 K HN 0.854 nan 8.250 nan 0.000 0.481 227 G N 1.514 110.269 108.800 -0.075 0.000 2.162 227 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 227 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 227 G C 0.217 175.081 174.900 -0.059 0.000 0.976 227 G CA 0.550 45.616 45.100 -0.057 0.000 0.655 227 G HN 0.612 nan 8.290 nan 0.000 0.533 228 S N -0.269 115.386 115.700 -0.074 0.000 2.568 228 S HA 0.467 4.936 4.470 -0.000 0.000 0.282 228 S C 1.794 176.359 174.600 -0.059 0.000 1.338 228 S CA 0.992 59.146 58.200 -0.077 0.000 1.045 228 S CB 1.291 64.432 63.200 -0.099 0.000 0.873 228 S HN 1.191 nan 8.310 nan 0.000 0.516 229 S N 3.390 119.055 115.700 -0.058 0.000 2.453 229 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 229 S C 1.554 176.133 174.600 -0.035 0.000 1.005 229 S CA 0.729 58.905 58.200 -0.040 0.000 0.949 229 S CB -0.476 62.700 63.200 -0.039 0.000 0.774 229 S HN 0.734 nan 8.310 nan 0.000 0.510 230 L N 0.707 121.894 121.223 -0.059 0.000 2.341 230 L HA 0.210 4.549 4.340 -0.000 0.000 0.214 230 L C 2.769 179.630 176.870 -0.015 0.000 1.115 230 L CA 0.565 55.377 54.840 -0.047 0.000 0.820 230 L CB -0.971 41.011 42.059 -0.129 0.000 0.944 230 L HN 0.434 nan 8.230 nan 0.000 0.452 231 G N 1.036 109.818 108.800 -0.031 0.000 2.574 231 G HA2 -0.430 3.529 3.960 -0.000 0.000 0.220 231 G HA3 -0.430 3.529 3.960 -0.000 0.000 0.220 231 G C 1.312 176.218 174.900 0.010 0.000 1.173 231 G CA 1.592 46.682 45.100 -0.016 0.000 0.772 231 G HN 0.403 nan 8.290 nan 0.000 0.585 232 N N 1.020 119.726 118.700 0.011 0.000 2.043 232 N HA -0.020 4.720 4.740 -0.000 0.000 0.193 232 N C 2.435 177.965 175.510 0.033 0.000 1.037 232 N CA 2.162 55.225 53.050 0.020 0.000 0.851 232 N CB -0.496 38.001 38.487 0.016 0.000 1.027 232 N HN 0.294 nan 8.380 nan 0.000 0.422 233 A N -0.089 122.757 122.820 0.044 0.000 1.902 233 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 233 A C 2.452 180.079 177.584 0.072 0.000 1.181 233 A CA 1.613 53.688 52.037 0.063 0.000 0.623 233 A CB -0.947 18.106 19.000 0.088 0.000 0.818 233 A HN 0.210 nan 8.150 nan 0.000 0.443 234 V N 0.798 120.760 119.914 0.080 0.000 2.343 234 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 234 V C 2.446 178.577 176.094 0.063 0.000 1.051 234 V CA 2.371 64.721 62.300 0.084 0.000 1.036 234 V CB -1.074 30.798 31.823 0.081 0.000 0.654 234 V HN 0.770 nan 8.190 nan 0.000 0.451 235 N N 0.253 118.988 118.700 0.057 0.000 2.084 235 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 235 N C 1.670 177.205 175.510 0.041 0.000 1.030 235 N CA 1.610 54.694 53.050 0.058 0.000 0.849 235 N CB -0.284 38.233 38.487 0.050 0.000 1.012 235 N HN 0.438 nan 8.380 nan 0.000 0.423 236 L N -0.361 120.881 121.223 0.032 0.000 2.131 236 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 236 L C 2.392 179.260 176.870 -0.002 0.000 1.092 236 L CA 1.050 55.901 54.840 0.018 0.000 0.759 236 L CB -0.617 41.455 42.059 0.022 0.000 0.903 236 L HN 0.251 nan 8.230 nan 0.000 0.435 237 A N -0.119 122.699 122.820 -0.004 0.000 1.873 237 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 237 A C 2.338 179.875 177.584 -0.079 0.000 1.186 237 A CA 1.603 53.603 52.037 -0.063 0.000 0.616 237 A CB -0.756 18.225 19.000 -0.032 0.000 0.823 237 A HN 0.171 nan 8.150 nan 0.000 0.442 238 V N 0.299 120.206 119.914 -0.011 0.000 2.287 238 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 238 V C 2.580 178.686 176.094 0.019 0.000 1.053 238 V CA 2.016 64.331 62.300 0.026 0.000 1.027 238 V CB -0.819 31.068 31.823 0.106 0.000 0.646 238 V HN 0.563 nan 8.190 nan 0.000 0.447 239 L N -0.295 120.936 121.223 0.015 0.000 2.017 239 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 239 L C 2.605 179.465 176.870 -0.016 0.000 1.073 239 L CA 2.040 56.886 54.840 0.009 0.000 0.745 239 L CB -0.638 41.427 42.059 0.010 0.000 0.894 239 L HN 0.318 nan 8.230 nan 0.000 0.432 240 K N 0.683 121.056 120.400 -0.045 0.000 2.057 240 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 240 K C 2.123 178.666 176.600 -0.096 0.000 1.049 240 K CA 1.248 57.492 56.287 -0.072 0.000 0.931 240 K CB -0.058 32.378 32.500 -0.106 0.000 0.714 240 K HN 0.226 nan 8.250 nan 0.000 0.440 241 L N 0.869 122.013 121.223 -0.132 0.000 2.201 241 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 241 L C 2.230 179.079 176.870 -0.034 0.000 1.105 241 L CA 0.927 55.696 54.840 -0.118 0.000 0.775 241 L CB -0.480 41.494 42.059 -0.142 0.000 0.913 241 L HN 0.329 nan 8.230 nan 0.000 0.440 242 N N 0.446 119.143 118.700 -0.005 0.000 2.207 242 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 242 N C 1.722 177.240 175.510 0.013 0.000 1.020 242 N CA 1.195 54.261 53.050 0.026 0.000 0.858 242 N CB 0.119 38.631 38.487 0.043 0.000 0.991 242 N HN 0.229 nan 8.380 nan 0.000 0.427 243 E N -0.674 119.526 120.200 0.000 0.000 2.204 243 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 243 E C 1.101 177.701 176.600 -0.000 0.000 0.989 243 E CA 0.634 57.034 56.400 -0.000 0.000 0.824 243 E CB 0.104 29.802 29.700 -0.004 0.000 0.756 243 E HN 0.402 nan 8.360 nan 0.000 0.477 244 Q N -0.906 118.890 119.800 -0.007 0.000 2.403 244 Q HA 0.062 4.401 4.340 -0.000 0.000 0.203 244 Q C 1.176 177.182 176.000 0.009 0.000 0.932 244 Q CA 0.716 56.518 55.803 -0.001 0.000 0.945 244 Q CB 1.259 29.991 28.738 -0.009 0.000 1.045 244 Q HN 0.421 nan 8.270 nan 0.000 0.511 245 G N 1.236 110.044 108.800 0.014 0.000 2.179 245 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 245 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 245 G C 0.790 175.710 174.900 0.034 0.000 0.977 245 G CA 0.617 45.733 45.100 0.026 0.000 0.641 245 G HN 0.418 nan 8.290 nan 0.000 0.533 246 L N 0.679 121.915 121.223 0.021 0.000 2.013 246 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 246 L C 2.787 179.682 176.870 0.042 0.000 1.073 246 L CA 2.775 57.627 54.840 0.020 0.000 0.753 246 L CB -0.460 41.591 42.059 -0.013 0.000 0.890 246 L HN 0.420 nan 8.230 nan 0.000 0.432 247 L N -0.602 120.658 121.223 0.061 0.000 2.042 247 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 247 L C 2.317 179.297 176.870 0.183 0.000 1.076 247 L CA 1.553 56.477 54.840 0.141 0.000 0.749 247 L CB -1.080 41.088 42.059 0.182 0.000 0.893 247 L HN 0.349 nan 8.230 nan 0.000 0.432 248 D N 0.171 120.643 120.400 0.120 0.000 2.117 248 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 248 D C 2.197 178.574 176.300 0.129 0.000 0.982 248 D CA 1.066 55.131 54.000 0.108 0.000 0.828 248 D CB -0.061 40.780 40.800 0.068 0.000 0.967 248 D HN 0.297 nan 8.370 nan 0.000 0.464 249 K N 0.457 120.922 120.400 0.108 0.000 2.032 249 K HA -0.076 4.243 4.320 -0.000 0.000 0.209 249 K C 2.379 179.074 176.600 0.158 0.000 1.048 249 K CA 0.636 56.986 56.287 0.107 0.000 0.927 249 K CB -0.227 32.316 32.500 0.071 0.000 0.712 249 K HN 0.140 nan 8.250 nan 0.000 0.441 250 L N 1.003 122.337 121.223 0.185 0.000 2.042 250 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 250 L C 2.637 179.853 176.870 0.578 0.000 1.076 250 L CA 1.343 56.363 54.840 0.302 0.000 0.749 250 L CB -0.389 41.691 42.059 0.036 0.000 0.893 250 L HN 0.226 nan 8.230 nan 0.000 0.432 251 K N 0.127 120.824 120.400 0.494 0.000 2.057 251 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 251 K C 1.936 178.758 176.600 0.370 0.000 1.050 251 K CA 1.291 57.775 56.287 0.329 0.000 0.935 251 K CB 0.064 32.500 32.500 -0.108 0.000 0.715 251 K HN 0.280 nan 8.250 nan 0.000 0.439 252 N N 1.382 120.261 118.700 0.299 0.000 2.120 252 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 252 N C 1.620 177.281 175.510 0.251 0.000 1.024 252 N CA 1.173 54.418 53.050 0.324 0.000 0.852 252 N CB -0.181 38.443 38.487 0.228 0.000 1.003 252 N HN 0.304 nan 8.380 nan 0.000 0.424 253 K N -0.020 120.482 120.400 0.169 0.000 2.032 253 K HA -0.151 4.168 4.320 -0.000 0.000 0.209 253 K C 1.544 178.031 176.600 -0.190 0.000 1.048 253 K CA 1.427 57.674 56.287 -0.067 0.000 0.927 253 K CB -0.166 32.220 32.500 -0.190 0.000 0.712 253 K HN 0.187 nan 8.250 nan 0.000 0.441 254 W N -1.004 120.469 121.300 0.288 0.000 2.863 254 W HA 0.089 4.749 4.660 -0.000 0.000 0.258 254 W C 1.873 178.430 176.519 0.063 0.000 1.298 254 W CA -0.564 56.882 57.345 0.169 0.000 1.451 254 W CB 0.092 29.632 29.460 0.133 0.000 1.107 254 W HN 0.196 nan 8.180 nan 0.000 0.641 255 W N -1.923 119.391 121.300 0.024 0.000 2.726 255 W HA -0.041 4.619 4.660 -0.000 0.000 0.285 255 W C 1.532 177.794 176.519 -0.428 0.000 1.110 255 W CA 0.865 58.044 57.345 -0.277 0.000 1.579 255 W CB -0.821 28.172 29.460 -0.779 0.000 1.118 255 W HN -0.136 nan 8.180 nan 0.000 0.556 256 Y N 0.318 120.833 120.300 0.358 0.000 2.441 256 Y HA 0.008 4.558 4.550 -0.000 0.000 0.288 256 Y C 1.867 177.830 175.900 0.105 0.000 1.118 256 Y CA 0.377 58.592 58.100 0.192 0.000 1.215 256 Y CB -1.093 37.464 38.460 0.162 0.000 1.118 256 Y HN -0.194 nan 8.280 nan 0.000 0.547 257 D N 0.666 121.183 120.400 0.195 0.000 2.221 257 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 257 D C 0.950 177.270 176.300 0.033 0.000 0.982 257 D CA 1.482 55.531 54.000 0.082 0.000 0.857 257 D CB -0.126 40.679 40.800 0.008 0.000 0.934 257 D HN 0.294 nan 8.370 nan 0.000 0.475 258 K N 0.035 120.450 120.400 0.026 0.000 2.498 258 K HA 0.274 4.593 4.320 -0.000 0.000 0.207 258 K C 0.653 177.266 176.600 0.023 0.000 1.033 258 K CA -0.313 55.977 56.287 0.004 0.000 1.138 258 K CB 1.304 33.791 32.500 -0.022 0.000 0.860 258 K HN -0.030 nan 8.250 nan 0.000 0.490 259 G N 1.198 110.033 108.800 0.057 0.000 2.432 259 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.239 259 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.239 259 G C 0.055 174.968 174.900 0.022 0.000 1.291 259 G CA -0.182 44.948 45.100 0.050 0.000 0.863 259 G HN 0.298 nan 8.290 nan 0.000 0.560 260 E N 0.044 120.240 120.200 -0.006 0.000 2.526 260 E HA 0.134 4.483 4.350 -0.000 0.000 0.208 260 E C 0.233 176.834 176.600 0.001 0.000 0.997 260 E CA -0.309 56.087 56.400 -0.007 0.000 0.961 260 E CB 0.557 30.240 29.700 -0.028 0.000 1.030 260 E HN 0.426 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.607 118.600 0.012 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.340 56.329 0.018 0.000 1.963 261 c CB 0.000 42.521 42.510 0.018 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568