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 1eui_1_A DATA FIRST_RESID 6 DATA SEQUENCE TWHDVLAEEK QQPYFLNTLQ TVASERQSGV TIYPPQKDVF NAFRFTELGD DATA SEQUENCE VKVVILGQDP YHGPGQAHGL AFSVRPGIAI PPSLLNMYKE LENTIPGFTR DATA SEQUENCE PNHGYLESWA RQGVLLLNTV LTVRAGQAHS HASLGWETFT DKVISLINQH DATA SEQUENCE REGVVFLLWG SHAQKKGAII DKQRHHVLKA PHPSPLSAHR GFFGCNHFVL DATA SEQUENCE ANQWLEQRGE TPIDWMPVLP A 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.704 174.700 0.006 0.000 1.109 6 T CA 0.000 62.026 62.100 -0.123 0.000 1.349 6 T CB 0.000 68.803 68.868 -0.108 0.000 0.612 7 W N 0.787 122.112 121.300 0.042 0.000 2.062 7 W HA -0.225 4.434 4.660 -0.001 0.000 0.257 7 W C 0.172 176.745 176.519 0.092 0.000 1.024 7 W CA 0.253 57.603 57.345 0.009 0.000 0.471 7 W CB -1.093 28.368 29.460 0.003 0.000 2.039 7 W HN 0.673 nan 8.180 nan 0.000 1.321 8 H N -0.145 119.013 119.070 0.148 0.000 2.528 8 H HA 0.410 4.965 4.556 -0.002 0.000 0.256 8 H C 0.538 175.899 175.328 0.055 0.000 1.204 8 H CA 1.118 57.209 56.048 0.071 0.000 0.955 8 H CB -0.432 29.362 29.762 0.054 0.000 1.817 8 H HN 0.347 nan 8.280 nan 0.000 0.579 9 D N -1.234 119.258 120.400 0.154 0.000 2.880 9 D HA 0.087 4.726 4.640 -0.002 0.000 0.168 9 D C 0.369 176.708 176.300 0.066 0.000 1.452 9 D CA 0.382 54.431 54.000 0.082 0.000 1.553 9 D CB 0.030 40.859 40.800 0.048 0.000 1.386 9 D HN 0.087 nan 8.370 nan 0.000 0.208 10 V N 1.043 121.016 119.914 0.098 0.000 2.054 10 V HA 0.567 4.686 4.120 -0.002 0.000 0.243 10 V C 0.960 177.090 176.094 0.061 0.000 1.480 10 V CA 1.716 64.063 62.300 0.078 0.000 1.440 10 V CB -0.830 31.060 31.823 0.112 0.000 1.489 10 V HN 1.607 nan 8.190 nan 0.000 0.502 11 L N 4.140 125.374 121.223 0.018 0.000 1.355 11 L HA 0.393 4.732 4.340 -0.002 0.000 0.124 11 L C 2.088 178.908 176.870 -0.083 0.000 1.354 11 L CA 1.068 55.873 54.840 -0.059 0.000 1.228 11 L CB -1.433 40.604 42.059 -0.037 0.000 2.529 11 L HN 0.697 nan 8.230 nan 0.000 0.476 12 A N 1.267 124.046 122.820 -0.068 0.000 1.903 12 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 12 A C 1.913 179.453 177.584 -0.074 0.000 1.191 12 A CA 2.710 54.675 52.037 -0.120 0.000 0.638 12 A CB -0.579 18.340 19.000 -0.136 0.000 0.823 12 A HN 1.139 nan 8.150 nan 0.000 0.451 13 E N -1.918 118.263 120.200 -0.033 0.000 2.340 13 E HA 0.035 4.384 4.350 -0.002 0.000 0.198 13 E C 1.595 178.206 176.600 0.018 0.000 0.961 13 E CA 0.263 56.660 56.400 -0.005 0.000 0.905 13 E CB -0.153 29.555 29.700 0.013 0.000 0.884 13 E HN 0.414 nan 8.360 nan 0.000 0.491 14 E N 2.141 122.352 120.200 0.018 0.000 2.051 14 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 14 E C 1.641 178.183 176.600 -0.097 0.000 0.991 14 E CA 1.027 57.464 56.400 0.061 0.000 0.799 14 E CB -0.106 29.655 29.700 0.102 0.000 0.748 14 E HN 0.276 nan 8.360 nan 0.000 0.449 15 K N 0.512 120.784 120.400 -0.213 0.000 2.585 15 K HA -0.139 4.180 4.320 -0.002 0.000 0.194 15 K C 1.967 178.582 176.600 0.025 0.000 1.037 15 K CA 0.596 56.776 56.287 -0.179 0.000 0.964 15 K CB 0.053 32.442 32.500 -0.185 0.000 0.787 15 K HN 0.113 nan 8.250 nan 0.000 0.488 16 Q N 0.247 120.051 119.800 0.006 0.000 2.353 16 Q HA 0.012 4.351 4.340 -0.002 0.000 0.240 16 Q C 0.049 176.066 176.000 0.029 0.000 0.868 16 Q CA -0.103 55.709 55.803 0.014 0.000 0.944 16 Q CB 0.575 29.313 28.738 -0.000 0.000 1.104 16 Q HN 0.047 nan 8.270 nan 0.000 0.531 17 Q N 1.269 121.106 119.800 0.061 0.000 2.330 17 Q HA 0.027 4.366 4.340 -0.002 0.000 0.279 17 Q C -1.938 174.091 176.000 0.048 0.000 1.024 17 Q CA -0.983 54.889 55.803 0.116 0.000 0.900 17 Q CB 1.198 30.113 28.738 0.295 0.000 1.221 17 Q HN 0.092 nan 8.270 nan 0.000 0.396 18 P HA -0.272 nan 4.420 nan 0.000 0.215 18 P C 0.512 177.786 177.300 -0.044 0.000 1.163 18 P CA 1.820 64.926 63.100 0.009 0.000 0.894 18 P CB -0.283 31.443 31.700 0.043 0.000 0.791 19 Y N -1.268 119.033 120.300 0.001 0.000 2.139 19 Y HA -0.247 4.302 4.550 -0.002 0.000 0.282 19 Y C 2.102 177.973 175.900 -0.047 0.000 1.179 19 Y CA 1.365 59.455 58.100 -0.017 0.000 1.161 19 Y CB -1.720 36.754 38.460 0.024 0.000 0.970 19 Y HN -0.043 nan 8.280 nan 0.000 0.511 20 F N -0.239 118.894 119.950 -1.361 0.000 2.473 20 F HA 0.077 4.603 4.527 -0.001 0.000 0.294 20 F C 1.846 177.288 175.800 -0.597 0.000 1.103 20 F CA 0.417 57.761 58.000 -1.093 0.000 1.442 20 F CB -0.325 37.980 39.000 -1.158 0.000 1.097 20 F HN 0.161 nan 8.300 nan 0.000 0.547 21 L N 1.117 122.109 121.223 -0.386 0.000 2.046 21 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 21 L C 1.840 178.494 176.870 -0.359 0.000 1.077 21 L CA 2.046 56.702 54.840 -0.306 0.000 0.747 21 L CB -1.203 40.770 42.059 -0.143 0.000 0.896 21 L HN 0.186 nan 8.230 nan 0.000 0.432 22 N N -2.065 116.442 118.700 -0.321 0.000 2.106 22 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 22 N C 1.492 176.773 175.510 -0.381 0.000 1.029 22 N CA 1.494 54.376 53.050 -0.279 0.000 0.848 22 N CB -0.183 38.188 38.487 -0.195 0.000 1.007 22 N HN 0.274 nan 8.380 nan 0.000 0.423 23 T N 1.432 115.661 114.554 -0.542 0.000 2.778 23 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 23 T C 1.718 176.008 174.700 -0.684 0.000 1.050 23 T CA 0.778 62.446 62.100 -0.721 0.000 1.137 23 T CB -0.152 68.035 68.868 -1.135 0.000 0.860 23 T HN 0.058 nan 8.240 nan 0.000 0.468 24 L N 0.968 121.784 121.223 -0.678 0.000 2.023 24 L HA 0.034 4.373 4.340 -0.002 0.000 0.205 24 L C 2.540 179.275 176.870 -0.226 0.000 1.073 24 L CA 1.694 56.278 54.840 -0.427 0.000 0.745 24 L CB -1.062 40.719 42.059 -0.463 0.000 0.900 24 L HN 0.282 nan 8.230 nan 0.000 0.435 25 Q N -1.921 117.744 119.800 -0.224 0.000 2.167 25 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 25 Q C 2.097 178.023 176.000 -0.123 0.000 0.970 25 Q CA 1.745 57.463 55.803 -0.141 0.000 0.855 25 Q CB -0.223 28.438 28.738 -0.129 0.000 0.911 25 Q HN 0.435 nan 8.270 nan 0.000 0.438 26 T N -0.223 114.230 114.554 -0.167 0.000 2.881 26 T HA -0.084 4.265 4.350 -0.002 0.000 0.270 26 T C 1.736 176.368 174.700 -0.114 0.000 1.068 26 T CA 0.745 62.755 62.100 -0.151 0.000 1.131 26 T CB 0.026 68.771 68.868 -0.205 0.000 0.871 26 T HN 0.044 nan 8.240 nan 0.000 0.479 27 V N 1.156 121.014 119.914 -0.094 0.000 2.346 27 V HA 0.058 4.178 4.120 -0.002 0.000 0.244 27 V C 2.911 179.031 176.094 0.043 0.000 1.037 27 V CA 1.471 63.796 62.300 0.043 0.000 1.029 27 V CB -1.099 30.809 31.823 0.142 0.000 0.663 27 V HN 0.546 nan 8.190 nan 0.000 0.454 28 A N -0.437 122.384 122.820 0.001 0.000 1.883 28 A HA -0.279 4.040 4.320 -0.002 0.000 0.217 28 A C 2.570 180.151 177.584 -0.004 0.000 1.186 28 A CA 2.535 54.573 52.037 0.002 0.000 0.624 28 A CB -0.973 18.017 19.000 -0.018 0.000 0.822 28 A HN 0.486 nan 8.150 nan 0.000 0.444 29 S N -0.668 115.020 115.700 -0.020 0.000 2.353 29 S HA -0.236 4.233 4.470 -0.002 0.000 0.222 29 S C 1.945 176.541 174.600 -0.007 0.000 1.035 29 S CA 1.761 59.949 58.200 -0.020 0.000 1.025 29 S CB -0.494 62.686 63.200 -0.033 0.000 0.902 29 S HN 0.621 nan 8.310 nan 0.000 0.440 30 E N 0.530 120.733 120.200 0.004 0.000 2.086 30 E HA -0.225 4.125 4.350 -0.002 0.000 0.200 30 E C 2.511 179.120 176.600 0.015 0.000 1.012 30 E CA 1.339 57.754 56.400 0.024 0.000 0.812 30 E CB -0.210 29.538 29.700 0.080 0.000 0.743 30 E HN 0.491 nan 8.360 nan 0.000 0.453 31 R N 0.366 120.875 120.500 0.016 0.000 2.103 31 R HA -0.231 4.108 4.340 -0.002 0.000 0.234 31 R C 2.637 178.931 176.300 -0.009 0.000 1.132 31 R CA 2.165 58.264 56.100 -0.001 0.000 0.925 31 R CB -0.533 29.771 30.300 0.006 0.000 0.842 31 R HN 0.351 nan 8.270 nan 0.000 0.430 32 Q N -0.127 119.670 119.800 -0.006 0.000 2.291 32 Q HA -0.060 4.279 4.340 -0.002 0.000 0.205 32 Q C 1.828 177.822 176.000 -0.009 0.000 0.970 32 Q CA 1.776 57.574 55.803 -0.008 0.000 0.876 32 Q CB -0.158 28.576 28.738 -0.007 0.000 0.935 32 Q HN 0.066 nan 8.270 nan 0.000 0.455 33 S N -0.810 114.885 115.700 -0.009 0.000 2.474 33 S HA 0.084 4.553 4.470 -0.002 0.000 0.235 33 S C 1.290 175.884 174.600 -0.010 0.000 0.997 33 S CA 1.199 59.393 58.200 -0.009 0.000 0.949 33 S CB -0.318 62.877 63.200 -0.008 0.000 0.766 33 S HN 0.825 nan 8.310 nan 0.000 0.517 34 G N -0.625 108.167 108.800 -0.013 0.000 2.705 34 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.193 34 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.193 34 G C 0.146 175.030 174.900 -0.026 0.000 1.015 34 G CA -0.042 45.048 45.100 -0.017 0.000 0.743 34 G HN 0.749 nan 8.290 nan 0.000 0.476 35 V N 2.676 122.575 119.914 -0.025 0.000 2.614 35 V HA 0.659 4.778 4.120 -0.002 0.000 0.291 35 V C 0.825 176.876 176.094 -0.073 0.000 1.049 35 V CA 0.924 63.200 62.300 -0.041 0.000 1.038 35 V CB 1.467 33.277 31.823 -0.022 0.000 0.980 35 V HN 0.732 nan 8.190 nan 0.000 0.481 36 T N 8.264 122.745 114.554 -0.121 0.000 2.739 36 T HA 0.413 4.762 4.350 -0.002 0.000 0.298 36 T C -0.200 174.316 174.700 -0.307 0.000 0.929 36 T CA -0.352 61.625 62.100 -0.205 0.000 1.014 36 T CB -0.633 68.091 68.868 -0.240 0.000 0.914 36 T HN 0.540 nan 8.240 nan 0.000 0.509 37 I N 5.273 125.697 120.570 -0.243 0.000 2.577 37 I HA 0.273 4.442 4.170 -0.002 0.000 0.300 37 I C 0.694 176.633 176.117 -0.297 0.000 0.990 37 I CA -0.981 60.175 61.300 -0.239 0.000 1.283 37 I CB 1.055 38.997 38.000 -0.096 0.000 1.411 37 I HN 0.596 nan 8.210 nan 0.000 0.515 38 Y N 4.481 124.738 120.300 -0.071 0.000 2.540 38 Y HA 0.025 4.574 4.550 -0.002 0.000 0.240 38 Y C -1.385 174.495 175.900 -0.034 0.000 1.003 38 Y CA 0.032 58.108 58.100 -0.041 0.000 1.018 38 Y CB -1.622 36.826 38.460 -0.020 0.000 1.043 38 Y HN 0.356 nan 8.280 nan 0.000 0.471 39 P HA -0.055 nan 4.420 nan 0.000 0.245 39 P C -2.528 174.805 177.300 0.055 0.000 1.123 39 P CA -0.327 62.814 63.100 0.068 0.000 0.853 39 P CB -0.349 31.309 31.700 -0.070 0.000 0.786 40 P HA -0.141 nan 4.420 nan 0.000 0.261 40 P C 1.004 178.334 177.300 0.049 0.000 1.165 40 P CA 0.374 63.516 63.100 0.071 0.000 0.759 40 P CB 0.466 32.220 31.700 0.089 0.000 0.772 41 Q N 3.951 123.779 119.800 0.047 0.000 2.389 41 Q HA -0.261 4.078 4.340 -0.002 0.000 0.213 41 Q C 2.167 178.219 176.000 0.087 0.000 0.989 41 Q CA 2.497 58.337 55.803 0.062 0.000 0.891 41 Q CB -0.758 28.025 28.738 0.074 0.000 0.923 41 Q HN 0.493 nan 8.270 nan 0.000 0.455 42 K N -0.297 120.151 120.400 0.079 0.000 2.167 42 K HA -0.044 4.275 4.320 -0.002 0.000 0.203 42 K C 1.445 178.102 176.600 0.095 0.000 1.052 42 K CA 1.441 57.782 56.287 0.091 0.000 0.956 42 K CB -0.201 32.347 32.500 0.080 0.000 0.735 42 K HN 0.330 nan 8.250 nan 0.000 0.451 43 D N -0.072 120.374 120.400 0.077 0.000 2.346 43 D HA 0.030 4.669 4.640 -0.002 0.000 0.206 43 D C 1.855 178.142 176.300 -0.022 0.000 1.001 43 D CA 0.587 54.628 54.000 0.069 0.000 0.871 43 D CB 0.330 41.193 40.800 0.105 0.000 0.943 43 D HN 0.099 nan 8.370 nan 0.000 0.518 44 V N 0.755 120.607 119.914 -0.104 0.000 2.311 44 V HA -0.281 3.838 4.120 -0.002 0.000 0.256 44 V C 1.517 177.266 176.094 -0.576 0.000 1.077 44 V CA 1.587 63.651 62.300 -0.393 0.000 1.067 44 V CB -0.505 31.003 31.823 -0.525 0.000 0.659 44 V HN 0.163 nan 8.190 nan 0.000 0.451 45 F N -0.264 119.711 119.950 0.041 0.000 2.639 45 F HA 0.260 4.786 4.527 -0.002 0.000 0.300 45 F C 1.679 177.498 175.800 0.032 0.000 1.109 45 F CA -0.323 57.754 58.000 0.128 0.000 1.335 45 F CB -1.089 38.011 39.000 0.167 0.000 1.014 45 F HN 0.141 nan 8.300 nan 0.000 0.537 46 N N 0.801 119.505 118.700 0.007 0.000 2.132 46 N HA -0.275 4.464 4.740 -0.002 0.000 0.191 46 N C 2.220 177.624 175.510 -0.176 0.000 1.015 46 N CA 1.061 54.008 53.050 -0.171 0.000 0.864 46 N CB -0.065 38.437 38.487 0.025 0.000 1.006 46 N HN 0.350 nan 8.380 nan 0.000 0.430 47 A N 1.086 123.803 122.820 -0.171 0.000 1.892 47 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 47 A C 1.655 179.061 177.584 -0.297 0.000 1.188 47 A CA 1.510 53.378 52.037 -0.281 0.000 0.631 47 A CB -0.969 17.666 19.000 -0.609 0.000 0.822 47 A HN 0.293 nan 8.150 nan 0.000 0.447 48 F N -1.077 118.806 119.950 -0.111 0.000 2.604 48 F HA 0.103 4.629 4.527 -0.002 0.000 0.298 48 F C 2.287 178.067 175.800 -0.034 0.000 1.131 48 F CA 1.128 58.974 58.000 -0.257 0.000 1.457 48 F CB -0.254 38.365 39.000 -0.635 0.000 1.095 48 F HN 0.112 nan 8.300 nan 0.000 0.574 49 R N -0.248 120.273 120.500 0.036 0.000 2.064 49 R HA 0.059 4.398 4.340 -0.002 0.000 0.221 49 R C 1.812 178.098 176.300 -0.024 0.000 1.136 49 R CA 1.191 57.245 56.100 -0.077 0.000 0.980 49 R CB -0.580 29.495 30.300 -0.375 0.000 0.876 49 R HN 0.089 nan 8.270 nan 0.000 0.437 50 F N -0.357 119.679 119.950 0.144 0.000 2.365 50 F HA 0.068 4.594 4.527 -0.002 0.000 0.300 50 F C 0.952 176.837 175.800 0.142 0.000 1.090 50 F CA 0.980 59.056 58.000 0.127 0.000 1.408 50 F CB -0.278 38.782 39.000 0.098 0.000 1.060 50 F HN -0.028 nan 8.300 nan 0.000 0.534 51 T N -0.699 114.052 114.554 0.328 0.000 2.937 51 T HA 0.418 4.767 4.350 -0.002 0.000 0.297 51 T C -0.834 174.127 174.700 0.436 0.000 0.991 51 T CA -0.692 61.589 62.100 0.301 0.000 0.990 51 T CB 1.227 70.244 68.868 0.249 0.000 0.991 51 T HN -0.042 nan 8.240 nan 0.000 0.440 52 E N 2.786 123.180 120.200 0.324 0.000 2.314 52 E HA 0.399 4.748 4.350 -0.002 0.000 0.262 52 E C 1.182 177.743 176.600 -0.064 0.000 1.093 52 E CA -0.754 55.800 56.400 0.256 0.000 0.908 52 E CB 0.855 30.601 29.700 0.077 0.000 1.091 52 E HN 0.526 nan 8.360 nan 0.000 0.425 53 L N 2.560 123.280 121.223 -0.838 0.000 2.013 53 L HA -0.040 4.299 4.340 -0.002 0.000 0.212 53 L C 1.773 178.422 176.870 -0.369 0.000 1.073 53 L CA 2.842 57.093 54.840 -0.983 0.000 0.753 53 L CB -1.100 40.146 42.059 -1.354 0.000 0.890 53 L HN 0.720 nan 8.230 nan 0.000 0.432 54 G N -1.606 107.041 108.800 -0.255 0.000 2.509 54 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 54 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 54 G C 1.077 175.950 174.900 -0.046 0.000 1.124 54 G CA 0.771 45.804 45.100 -0.111 0.000 0.776 54 G HN 0.520 nan 8.290 nan 0.000 0.547 55 D N 0.115 120.499 120.400 -0.027 0.000 2.354 55 D HA 0.028 4.667 4.640 -0.002 0.000 0.209 55 D C 1.050 177.366 176.300 0.026 0.000 1.015 55 D CA -0.041 53.968 54.000 0.016 0.000 0.867 55 D CB 0.428 41.255 40.800 0.046 0.000 0.933 55 D HN 0.052 nan 8.370 nan 0.000 0.520 56 V N 2.436 122.363 119.914 0.022 0.000 2.500 56 V HA -0.124 3.995 4.120 -0.002 0.000 0.267 56 V C 1.542 177.638 176.094 0.004 0.000 0.977 56 V CA 0.786 63.101 62.300 0.025 0.000 1.151 56 V CB -0.219 31.616 31.823 0.019 0.000 1.013 56 V HN 0.012 nan 8.190 nan 0.000 0.467 57 K N 3.185 123.587 120.400 0.003 0.000 2.168 57 K HA 0.200 4.519 4.320 -0.002 0.000 0.201 57 K C 0.251 176.841 176.600 -0.017 0.000 1.049 57 K CA 0.617 56.910 56.287 0.011 0.000 0.974 57 K CB 0.541 33.040 32.500 -0.002 0.000 0.792 57 K HN 0.502 nan 8.250 nan 0.000 0.463 58 V N 1.134 121.022 119.914 -0.043 0.000 2.823 58 V HA 0.313 4.432 4.120 -0.002 0.000 0.312 58 V C -0.948 175.073 176.094 -0.122 0.000 1.072 58 V CA -0.925 61.337 62.300 -0.064 0.000 0.937 58 V CB 2.362 34.225 31.823 0.066 0.000 1.013 58 V HN -0.222 nan 8.190 nan 0.000 0.430 59 V N 5.094 124.852 119.914 -0.259 0.000 2.409 59 V HA 0.495 4.614 4.120 -0.002 0.000 0.290 59 V C -0.451 175.525 176.094 -0.196 0.000 1.017 59 V CA -0.247 61.888 62.300 -0.276 0.000 0.841 59 V CB 1.532 32.994 31.823 -0.602 0.000 1.003 59 V HN 0.647 nan 8.190 nan 0.000 0.426 60 I N 5.765 126.276 120.570 -0.098 0.000 2.339 60 I HA 0.369 4.538 4.170 -0.002 0.000 0.290 60 I C -0.699 175.383 176.117 -0.059 0.000 0.994 60 I CA -0.721 60.481 61.300 -0.163 0.000 1.191 60 I CB 1.721 39.673 38.000 -0.081 0.000 1.343 60 I HN 0.321 nan 8.210 nan 0.000 0.458 61 L N 5.811 126.980 121.223 -0.089 0.000 2.292 61 L HA 0.651 4.990 4.340 -0.002 0.000 0.284 61 L C 0.476 177.381 176.870 0.058 0.000 1.065 61 L CA 0.276 55.113 54.840 -0.006 0.000 0.806 61 L CB 1.345 43.406 42.059 0.003 0.000 1.175 61 L HN 0.663 nan 8.230 nan 0.000 0.431 62 G N 2.415 111.201 108.800 -0.024 0.000 2.630 62 G HA2 0.515 4.474 3.960 -0.002 0.000 0.296 62 G HA3 0.515 4.474 3.960 -0.002 0.000 0.296 62 G C -0.331 174.500 174.900 -0.115 0.000 1.285 62 G CA -0.376 44.614 45.100 -0.183 0.000 0.958 62 G HN 0.561 nan 8.290 nan 0.000 0.479 63 Q N -0.724 118.985 119.800 -0.152 0.000 1.506 63 Q HA 0.136 4.475 4.340 -0.002 0.000 0.553 63 Q C -0.048 175.899 176.000 -0.089 0.000 0.912 63 Q CA 0.465 56.233 55.803 -0.058 0.000 0.898 63 Q CB -0.010 28.665 28.738 -0.105 0.000 1.064 63 Q HN 0.723 nan 8.270 nan 0.000 0.369 64 D N 0.585 120.915 120.400 -0.117 0.000 2.350 64 D HA 0.320 4.959 4.640 -0.002 0.000 0.238 64 D C -2.518 173.641 176.300 -0.234 0.000 0.989 64 D CA -2.046 51.882 54.000 -0.121 0.000 0.921 64 D CB 0.970 41.764 40.800 -0.010 0.000 1.297 64 D HN -0.027 nan 8.370 nan 0.000 0.490 65 P HA 0.005 nan 4.420 nan 0.000 0.270 65 P C -0.494 176.667 177.300 -0.232 0.000 1.227 65 P CA -0.041 62.899 63.100 -0.266 0.000 0.788 65 P CB 0.183 31.785 31.700 -0.163 0.000 0.926 66 Y N 0.727 120.917 120.300 -0.183 0.000 2.511 66 Y HA 0.014 4.563 4.550 -0.002 0.000 0.332 66 Y C 1.921 177.657 175.900 -0.274 0.000 1.177 66 Y CA 0.669 58.601 58.100 -0.279 0.000 1.422 66 Y CB -0.101 38.192 38.460 -0.279 0.000 1.271 66 Y HN 0.504 nan 8.280 nan 0.000 0.550 67 H N -0.397 118.703 119.070 0.049 0.000 2.529 67 H HA 0.398 4.953 4.556 -0.002 0.000 0.277 67 H C 0.677 176.014 175.328 0.013 0.000 1.004 67 H CA -0.336 55.759 56.048 0.077 0.000 1.167 67 H CB -0.096 29.734 29.762 0.113 0.000 1.445 67 H HN 0.592 nan 8.280 nan 0.000 0.554 68 G N 1.054 109.733 108.800 -0.201 0.000 2.488 68 G HA2 0.405 4.364 3.960 -0.002 0.000 0.318 68 G HA3 0.405 4.364 3.960 -0.002 0.000 0.318 68 G C -2.559 172.101 174.900 -0.400 0.000 1.188 68 G CA -2.236 42.796 45.100 -0.113 0.000 0.944 68 G HN 0.115 nan 8.290 nan 0.000 0.495 69 P HA 0.142 nan 4.420 nan 0.000 0.271 69 P C 0.835 178.048 177.300 -0.145 0.000 1.220 69 P CA 1.107 64.157 63.100 -0.082 0.000 0.768 69 P CB 1.075 32.826 31.700 0.086 0.000 0.848 70 G N 3.160 111.885 108.800 -0.125 0.000 2.166 70 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 70 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 70 G C 0.816 175.653 174.900 -0.105 0.000 0.986 70 G CA 0.631 45.686 45.100 -0.074 0.000 0.683 70 G HN 0.566 nan 8.290 nan 0.000 0.527 71 Q N -0.034 119.649 119.800 -0.194 0.000 1.967 71 Q HA 0.471 4.810 4.340 -0.002 0.000 0.196 71 Q C 1.979 177.983 176.000 0.006 0.000 0.978 71 Q CA 0.691 56.383 55.803 -0.185 0.000 0.833 71 Q CB -0.022 28.494 28.738 -0.369 0.000 0.898 71 Q HN 0.852 nan 8.270 nan 0.000 0.446 72 A N 1.427 124.275 122.820 0.047 0.000 2.445 72 A HA 0.121 4.440 4.320 -0.002 0.000 0.242 72 A C -0.155 177.525 177.584 0.160 0.000 1.075 72 A CA 0.330 52.451 52.037 0.140 0.000 0.777 72 A CB -0.210 18.818 19.000 0.047 0.000 1.013 72 A HN 0.686 nan 8.150 nan 0.000 0.493 73 H N -0.959 118.168 119.070 0.094 0.000 2.985 73 H HA 0.485 5.040 4.556 -0.002 0.000 0.246 73 H C 0.668 176.066 175.328 0.117 0.000 1.181 73 H CA 0.332 56.451 56.048 0.118 0.000 0.972 73 H CB -0.027 29.847 29.762 0.187 0.000 2.016 73 H HN 1.470 nan 8.280 nan 0.000 0.672 74 G N 0.558 109.241 108.800 -0.195 0.000 2.284 74 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.216 74 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.216 74 G C -0.126 174.625 174.900 -0.248 0.000 1.009 74 G CA -0.025 44.965 45.100 -0.184 0.000 0.625 74 G HN 0.287 nan 8.290 nan 0.000 0.501 75 L N 1.582 122.564 121.223 -0.402 0.000 2.325 75 L HA 0.758 5.097 4.340 -0.002 0.000 0.279 75 L C 1.057 177.797 176.870 -0.217 0.000 1.054 75 L CA -0.531 54.157 54.840 -0.254 0.000 0.804 75 L CB 1.632 43.562 42.059 -0.215 0.000 1.200 75 L HN 0.342 nan 8.230 nan 0.000 0.436 76 A N 2.025 124.760 122.820 -0.141 0.000 2.462 76 A HA 0.392 4.711 4.320 -0.002 0.000 0.243 76 A C 0.467 178.061 177.584 0.016 0.000 1.076 76 A CA 0.131 52.056 52.037 -0.186 0.000 0.773 76 A CB -0.270 18.637 19.000 -0.155 0.000 1.010 76 A HN 0.806 nan 8.150 nan 0.000 0.493 77 F N 0.335 120.232 119.950 -0.087 0.000 2.563 77 F HA -0.255 4.271 4.527 -0.002 0.000 0.667 77 F C 1.510 177.412 175.800 0.170 0.000 0.490 77 F CA 1.806 59.835 58.000 0.047 0.000 0.776 77 F CB -1.682 37.355 39.000 0.061 0.000 1.646 77 F HN 0.664 nan 8.300 nan 0.000 0.262 78 S N 1.287 117.130 115.700 0.238 0.000 2.537 78 S HA 0.453 4.922 4.470 -0.002 0.000 0.286 78 S C 0.028 174.831 174.600 0.338 0.000 1.299 78 S CA -0.027 58.290 58.200 0.195 0.000 1.067 78 S CB 0.455 63.721 63.200 0.109 0.000 0.864 78 S HN 0.665 nan 8.310 nan 0.000 0.494 79 V N 3.749 123.834 119.914 0.285 0.000 3.234 79 V HA 0.700 4.819 4.120 -0.002 0.000 0.317 79 V C 0.234 176.497 176.094 0.281 0.000 1.147 79 V CA -1.347 61.078 62.300 0.207 0.000 1.037 79 V CB 0.960 32.745 31.823 -0.062 0.000 1.148 79 V HN 0.891 nan 8.190 nan 0.000 0.455 80 R N 0.599 121.168 120.500 0.116 0.000 2.637 80 R HA 0.318 4.657 4.340 -0.002 0.000 0.269 80 R C -1.898 174.351 176.300 -0.085 0.000 1.089 80 R CA -1.412 54.656 56.100 -0.054 0.000 1.177 80 R CB -0.128 30.111 30.300 -0.101 0.000 1.091 80 R HN 0.494 nan 8.270 nan 0.000 0.540 81 P HA -0.146 nan 4.420 nan 0.000 0.229 81 P C 0.450 177.682 177.300 -0.112 0.000 1.147 81 P CA 1.253 64.209 63.100 -0.240 0.000 0.766 81 P CB 0.094 31.558 31.700 -0.394 0.000 0.775 82 G N -3.093 105.665 108.800 -0.070 0.000 3.531 82 G HA2 0.109 4.068 3.960 -0.002 0.000 0.212 82 G HA3 0.109 4.068 3.960 -0.002 0.000 0.212 82 G C 0.102 174.983 174.900 -0.031 0.000 1.146 82 G CA -0.064 45.011 45.100 -0.041 0.000 0.916 82 G HN 0.029 nan 8.290 nan 0.000 0.637 83 I N 2.469 123.013 120.570 -0.043 0.000 2.836 83 I HA 0.445 4.614 4.170 -0.002 0.000 0.285 83 I C 1.193 177.275 176.117 -0.058 0.000 1.174 83 I CA -0.655 60.605 61.300 -0.068 0.000 1.405 83 I CB 1.195 39.130 38.000 -0.109 0.000 1.385 83 I HN 0.156 nan 8.210 nan 0.000 0.594 84 A N 6.826 129.602 122.820 -0.074 0.000 2.511 84 A HA 0.261 4.580 4.320 -0.002 0.000 0.242 84 A C 0.210 177.744 177.584 -0.083 0.000 1.069 84 A CA -0.229 51.772 52.037 -0.060 0.000 0.763 84 A CB -0.476 18.488 19.000 -0.060 0.000 1.001 84 A HN 0.594 nan 8.150 nan 0.000 0.498 85 I N 4.109 124.650 120.570 -0.047 0.000 2.581 85 I HA 0.079 4.248 4.170 -0.002 0.000 0.285 85 I C -1.845 174.226 176.117 -0.076 0.000 1.129 85 I CA -1.181 60.078 61.300 -0.068 0.000 1.397 85 I CB 0.419 38.394 38.000 -0.042 0.000 1.399 85 I HN 0.460 nan 8.210 nan 0.000 0.537 86 P HA 0.087 nan 4.420 nan 0.000 0.269 86 P C -1.991 175.319 177.300 0.017 0.000 1.215 86 P CA -0.943 62.134 63.100 -0.039 0.000 0.780 86 P CB 0.164 31.871 31.700 0.012 0.000 0.898 87 P HA -0.218 nan 4.420 nan 0.000 0.217 87 P C 1.427 178.767 177.300 0.066 0.000 1.158 87 P CA 1.893 65.029 63.100 0.060 0.000 0.887 87 P CB -0.077 31.664 31.700 0.069 0.000 0.792 88 S N -1.329 114.437 115.700 0.110 0.000 2.387 88 S HA -0.089 4.380 4.470 -0.002 0.000 0.226 88 S C 1.712 176.283 174.600 -0.049 0.000 1.026 88 S CA 0.640 58.882 58.200 0.070 0.000 0.972 88 S CB -0.923 62.434 63.200 0.262 0.000 0.814 88 S HN 0.030 nan 8.310 nan 0.000 0.477 89 L N 1.319 122.527 121.223 -0.026 0.000 2.109 89 L HA 0.126 4.465 4.340 -0.002 0.000 0.207 89 L C 1.922 178.535 176.870 -0.427 0.000 1.086 89 L CA 1.271 55.959 54.840 -0.253 0.000 0.760 89 L CB -0.650 41.282 42.059 -0.212 0.000 0.910 89 L HN 0.243 nan 8.230 nan 0.000 0.437 90 L N -0.358 120.738 121.223 -0.212 0.000 2.083 90 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 90 L C 2.200 179.098 176.870 0.047 0.000 1.083 90 L CA 1.837 56.621 54.840 -0.094 0.000 0.752 90 L CB -0.719 41.347 42.059 0.010 0.000 0.899 90 L HN 0.413 nan 8.230 nan 0.000 0.433 91 N N -1.199 117.552 118.700 0.085 0.000 2.106 91 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 91 N C 1.867 177.546 175.510 0.282 0.000 1.029 91 N CA 1.452 54.672 53.050 0.284 0.000 0.848 91 N CB -0.161 38.476 38.487 0.249 0.000 1.007 91 N HN 0.336 nan 8.380 nan 0.000 0.423 92 M N 0.100 119.736 119.600 0.060 0.000 2.144 92 M HA -0.231 4.248 4.480 -0.002 0.000 0.260 92 M C 1.561 177.930 176.300 0.115 0.000 1.067 92 M CA 1.485 56.814 55.300 0.049 0.000 1.095 92 M CB -0.235 32.322 32.600 -0.071 0.000 1.365 92 M HN 0.228 nan 8.290 nan 0.000 0.406 93 Y N 0.576 120.876 120.300 0.001 0.000 2.163 93 Y HA -0.154 4.395 4.550 -0.002 0.000 0.288 93 Y C 2.277 178.145 175.900 -0.054 0.000 1.136 93 Y CA 1.035 59.139 58.100 0.007 0.000 1.147 93 Y CB -0.926 37.580 38.460 0.077 0.000 0.987 93 Y HN 0.215 nan 8.280 nan 0.000 0.509 94 K N -0.083 120.397 120.400 0.134 0.000 2.044 94 K HA -0.217 4.102 4.320 -0.002 0.000 0.210 94 K C 2.035 178.518 176.600 -0.195 0.000 1.049 94 K CA 1.552 57.793 56.287 -0.077 0.000 0.927 94 K CB -0.172 32.189 32.500 -0.231 0.000 0.713 94 K HN 0.205 nan 8.250 nan 0.000 0.443 95 E N 0.697 120.830 120.200 -0.111 0.000 2.058 95 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 95 E C 2.063 178.517 176.600 -0.244 0.000 0.997 95 E CA 0.983 57.296 56.400 -0.145 0.000 0.801 95 E CB -0.032 29.675 29.700 0.012 0.000 0.746 95 E HN 0.101 nan 8.360 nan 0.000 0.450 96 L N 1.423 122.409 121.223 -0.394 0.000 1.976 96 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 96 L C 2.444 178.838 176.870 -0.794 0.000 1.071 96 L CA 2.154 56.511 54.840 -0.806 0.000 0.746 96 L CB -1.403 39.901 42.059 -1.259 0.000 0.890 96 L HN 0.303 nan 8.230 nan 0.000 0.432 97 E N -1.649 118.254 120.200 -0.496 0.000 2.401 97 E HA -0.209 4.140 4.350 -0.002 0.000 0.199 97 E C 1.356 177.886 176.600 -0.116 0.000 1.023 97 E CA 1.206 57.539 56.400 -0.112 0.000 0.859 97 E CB -0.100 29.679 29.700 0.130 0.000 0.780 97 E HN 0.446 nan 8.360 nan 0.000 0.523 98 N N -0.089 118.499 118.700 -0.187 0.000 2.508 98 N HA -0.047 4.692 4.740 -0.002 0.000 0.186 98 N C 1.641 177.071 175.510 -0.133 0.000 1.034 98 N CA 1.509 54.470 53.050 -0.149 0.000 0.885 98 N CB -0.307 38.066 38.487 -0.189 0.000 1.135 98 N HN 0.160 nan 8.380 nan 0.000 0.435 99 T N 0.533 114.989 114.554 -0.163 0.000 2.809 99 T HA 0.124 4.473 4.350 -0.002 0.000 0.260 99 T C 0.804 175.454 174.700 -0.085 0.000 1.039 99 T CA 0.260 62.294 62.100 -0.110 0.000 1.141 99 T CB -0.113 68.706 68.868 -0.081 0.000 0.869 99 T HN 0.139 nan 8.240 nan 0.000 0.437 100 I N 3.974 124.456 120.570 -0.145 0.000 2.287 100 I HA 0.326 4.495 4.170 -0.002 0.000 0.290 100 I C -1.741 174.375 176.117 -0.002 0.000 1.069 100 I CA -2.570 58.695 61.300 -0.057 0.000 1.237 100 I CB 1.790 39.761 38.000 -0.048 0.000 1.418 100 I HN 0.066 nan 8.210 nan 0.000 0.481 101 P HA -0.000 nan 4.420 nan 0.000 0.239 101 P C 1.133 178.482 177.300 0.082 0.000 1.184 101 P CA 0.641 63.769 63.100 0.046 0.000 0.760 101 P CB 0.180 31.896 31.700 0.027 0.000 0.884 102 G N -0.284 108.587 108.800 0.117 0.000 2.395 102 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.214 102 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.214 102 G C 0.540 175.534 174.900 0.157 0.000 1.177 102 G CA -0.153 45.020 45.100 0.122 0.000 0.794 102 G HN 0.138 nan 8.290 nan 0.000 0.532 103 F N 0.970 120.919 119.950 -0.001 0.000 2.743 103 F HA 0.334 4.860 4.527 -0.002 0.000 0.287 103 F C 0.995 176.770 175.800 -0.042 0.000 1.181 103 F CA 1.805 59.791 58.000 -0.023 0.000 1.305 103 F CB 0.433 39.408 39.000 -0.041 0.000 1.115 103 F HN 0.222 nan 8.300 nan 0.000 0.598 104 T N -0.544 113.925 114.554 -0.142 0.000 2.737 104 T HA 0.324 4.673 4.350 -0.002 0.000 0.312 104 T C -1.579 172.791 174.700 -0.549 0.000 1.857 104 T CA -0.886 61.121 62.100 -0.155 0.000 0.999 104 T CB 0.537 69.314 68.868 -0.152 0.000 1.854 104 T HN 0.841 nan 8.240 nan 0.000 0.513 105 R N 2.113 122.417 120.500 -0.327 0.000 2.536 105 R HA 0.705 5.044 4.340 -0.002 0.000 0.279 105 R C -1.745 174.291 176.300 -0.441 0.000 1.001 105 R CA -1.358 54.463 56.100 -0.466 0.000 1.027 105 R CB 0.656 30.819 30.300 -0.229 0.000 1.096 105 R HN 0.371 nan 8.270 nan 0.000 0.502 106 P HA -0.083 nan 4.420 nan 0.000 0.197 106 P C -0.206 176.960 177.300 -0.224 0.000 1.076 106 P CA 1.124 63.981 63.100 -0.405 0.000 0.876 106 P CB -0.029 31.261 31.700 -0.682 0.000 0.705 107 N N -3.566 114.990 118.700 -0.240 0.000 3.405 107 N HA -0.034 4.705 4.740 -0.002 0.000 0.133 107 N C -0.972 174.609 175.510 0.119 0.000 1.158 107 N CA 0.170 53.231 53.050 0.018 0.000 3.146 107 N CB -0.888 37.687 38.487 0.146 0.000 1.253 107 N HN 0.620 nan 8.380 nan 0.000 0.897 108 H N -4.459 114.671 119.070 0.099 0.000 2.935 108 H HA 0.573 5.128 4.556 -0.002 0.000 0.297 108 H C 0.430 175.851 175.328 0.155 0.000 1.423 108 H CA -0.612 55.491 56.048 0.092 0.000 1.161 108 H CB 0.623 30.418 29.762 0.055 0.000 1.841 108 H HN -0.058 nan 8.280 nan 0.000 0.506 109 G N -0.316 108.605 108.800 0.202 0.000 3.605 109 G HA2 0.060 4.019 3.960 -0.002 0.000 0.277 109 G HA3 0.060 4.019 3.960 -0.002 0.000 0.277 109 G C -0.985 174.041 174.900 0.210 0.000 1.093 109 G CA -0.123 45.047 45.100 0.117 0.000 0.821 109 G HN 0.467 nan 8.290 nan 0.000 0.532 110 Y N 1.476 121.920 120.300 0.240 0.000 2.486 110 Y HA 0.388 4.937 4.550 -0.002 0.000 0.348 110 Y C 0.827 176.749 175.900 0.038 0.000 1.000 110 Y CA -0.885 57.280 58.100 0.109 0.000 1.253 110 Y CB 0.759 39.219 38.460 0.001 0.000 1.140 110 Y HN -0.001 nan 8.280 nan 0.000 0.526 111 L N 5.475 126.450 121.223 -0.414 0.000 2.872 111 L HA 0.179 4.518 4.340 -0.002 0.000 0.245 111 L C 1.767 178.338 176.870 -0.499 0.000 1.211 111 L CA 0.082 54.594 54.840 -0.546 0.000 1.013 111 L CB 0.029 41.690 42.059 -0.664 0.000 1.326 111 L HN 0.640 nan 8.230 nan 0.000 0.525 112 E N 0.857 120.561 120.200 -0.826 0.000 2.209 112 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 112 E C 1.739 178.162 176.600 -0.295 0.000 0.993 112 E CA 1.433 57.408 56.400 -0.708 0.000 0.819 112 E CB 0.333 29.445 29.700 -0.979 0.000 0.745 112 E HN 0.554 nan 8.360 nan 0.000 0.477 113 S N 0.477 116.095 115.700 -0.136 0.000 2.348 113 S HA -0.177 4.292 4.470 -0.002 0.000 0.221 113 S C 1.413 176.140 174.600 0.213 0.000 1.033 113 S CA 1.284 59.524 58.200 0.068 0.000 1.010 113 S CB -0.661 62.631 63.200 0.153 0.000 0.891 113 S HN 0.427 nan 8.310 nan 0.000 0.442 114 W N 2.084 123.388 121.300 0.008 0.000 2.321 114 W HA -0.012 4.647 4.660 -0.001 0.000 0.306 114 W C 2.921 179.449 176.519 0.014 0.000 1.217 114 W CA 0.077 57.446 57.345 0.039 0.000 1.257 114 W CB -1.572 27.992 29.460 0.173 0.000 1.145 114 W HN 0.383 nan 8.180 nan 0.000 0.509 115 A N 0.808 123.764 122.820 0.228 0.000 1.892 115 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 115 A C 2.043 179.727 177.584 0.167 0.000 1.188 115 A CA 2.014 54.147 52.037 0.160 0.000 0.631 115 A CB -0.801 18.222 19.000 0.039 0.000 0.822 115 A HN 0.374 nan 8.150 nan 0.000 0.447 116 R N -0.537 120.032 120.500 0.115 0.000 2.313 116 R HA 0.064 4.403 4.340 -0.002 0.000 0.199 116 R C 0.755 177.111 176.300 0.094 0.000 0.958 116 R CA 0.491 56.670 56.100 0.131 0.000 1.047 116 R CB -0.019 30.346 30.300 0.109 0.000 0.955 116 R HN 0.637 nan 8.270 nan 0.000 0.481 117 Q N -0.063 119.783 119.800 0.076 0.000 2.201 117 Q HA 0.150 4.489 4.340 -0.002 0.000 0.217 117 Q C 0.397 176.395 176.000 -0.003 0.000 0.860 117 Q CA 0.156 55.967 55.803 0.013 0.000 0.984 117 Q CB 1.289 30.001 28.738 -0.044 0.000 1.095 117 Q HN 0.512 nan 8.270 nan 0.000 0.477 118 G N 0.363 109.194 108.800 0.053 0.000 2.159 118 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.256 118 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.256 118 G C 0.140 175.071 174.900 0.052 0.000 0.977 118 G CA 0.021 45.152 45.100 0.051 0.000 0.652 118 G HN 0.247 nan 8.290 nan 0.000 0.531 119 V N 1.459 121.423 119.914 0.084 0.000 2.372 119 V HA 0.515 4.634 4.120 -0.002 0.000 0.261 119 V C 0.712 176.902 176.094 0.160 0.000 1.055 119 V CA -0.464 61.915 62.300 0.132 0.000 0.930 119 V CB 1.337 33.312 31.823 0.254 0.000 1.031 119 V HN 0.416 nan 8.190 nan 0.000 0.479 120 L N 7.008 128.290 121.223 0.098 0.000 2.325 120 L HA 0.381 4.720 4.340 -0.002 0.000 0.284 120 L C -0.073 176.829 176.870 0.053 0.000 1.089 120 L CA 0.365 55.247 54.840 0.070 0.000 0.836 120 L CB 0.429 42.518 42.059 0.050 0.000 1.184 120 L HN 0.549 nan 8.230 nan 0.000 0.444 121 L N 6.741 128.000 121.223 0.059 0.000 2.397 121 L HA 0.300 4.639 4.340 -0.002 0.000 0.263 121 L C -0.526 176.310 176.870 -0.057 0.000 1.136 121 L CA -0.378 54.502 54.840 0.067 0.000 1.019 121 L CB 0.600 42.735 42.059 0.126 0.000 1.352 121 L HN 0.502 nan 8.230 nan 0.000 0.420 122 L N 2.870 124.046 121.223 -0.078 0.000 2.276 122 L HA 0.417 4.756 4.340 -0.002 0.000 0.286 122 L C -0.042 176.761 176.870 -0.111 0.000 1.061 122 L CA 0.153 54.911 54.840 -0.137 0.000 0.807 122 L CB 0.748 42.741 42.059 -0.110 0.000 1.177 122 L HN 0.351 nan 8.230 nan 0.000 0.429 123 N N 1.925 120.536 118.700 -0.149 0.000 2.509 123 N HA 0.250 4.989 4.740 -0.002 0.000 0.287 123 N C 0.789 176.270 175.510 -0.048 0.000 1.121 123 N CA 0.394 53.362 53.050 -0.138 0.000 0.977 123 N CB 1.805 40.167 38.487 -0.207 0.000 1.167 123 N HN 0.761 nan 8.380 nan 0.000 0.476 124 T N -2.353 112.214 114.554 0.020 0.000 3.023 124 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 124 T C 0.944 175.741 174.700 0.162 0.000 1.093 124 T CA 0.321 62.484 62.100 0.105 0.000 1.129 124 T CB 0.028 68.983 68.868 0.145 0.000 0.899 124 T HN 0.287 nan 8.240 nan 0.000 0.491 125 V N 1.880 121.845 119.914 0.085 0.000 2.443 125 V HA 0.481 4.600 4.120 -0.002 0.000 0.293 125 V C 0.495 176.460 176.094 -0.214 0.000 1.021 125 V CA -1.077 61.276 62.300 0.088 0.000 0.848 125 V CB 1.131 33.025 31.823 0.119 0.000 0.998 125 V HN 0.383 nan 8.190 nan 0.000 0.424 126 L N 4.895 125.716 121.223 -0.671 0.000 2.478 126 L HA 0.186 4.525 4.340 -0.002 0.000 0.223 126 L C 1.079 177.495 176.870 -0.756 0.000 1.140 126 L CA 1.110 55.388 54.840 -0.937 0.000 0.842 126 L CB -0.420 40.782 42.059 -1.429 0.000 0.953 126 L HN 0.927 nan 8.230 nan 0.000 0.452 127 T N -3.643 110.596 114.554 -0.525 0.000 2.883 127 T HA 0.679 5.028 4.350 -0.002 0.000 0.296 127 T C -0.817 173.820 174.700 -0.105 0.000 1.117 127 T CA -0.719 61.273 62.100 -0.181 0.000 1.006 127 T CB 2.837 71.747 68.868 0.071 0.000 1.191 127 T HN -0.212 nan 8.240 nan 0.000 0.508 128 V N 0.056 119.866 119.914 -0.174 0.000 3.120 128 V HA 0.633 4.752 4.120 -0.002 0.000 0.303 128 V C -1.268 174.686 176.094 -0.232 0.000 1.238 128 V CA -1.105 61.086 62.300 -0.182 0.000 1.008 128 V CB 2.435 34.264 31.823 0.011 0.000 1.064 128 V HN 1.032 nan 8.190 nan 0.000 0.434 129 R N 2.867 123.230 120.500 -0.228 0.000 2.297 129 R HA 0.697 5.036 4.340 -0.002 0.000 0.308 129 R C 0.197 176.499 176.300 0.003 0.000 1.029 129 R CA 0.162 56.165 56.100 -0.161 0.000 0.929 129 R CB 1.494 31.721 30.300 -0.121 0.000 1.046 129 R HN 0.987 nan 8.270 nan 0.000 0.461 130 A N 2.104 124.911 122.820 -0.022 0.000 2.580 130 A HA 0.235 4.554 4.320 -0.002 0.000 0.244 130 A C 1.377 179.032 177.584 0.117 0.000 1.045 130 A CA 1.104 53.240 52.037 0.165 0.000 0.761 130 A CB -0.568 18.403 19.000 -0.048 0.000 0.962 130 A HN 1.013 nan 8.150 nan 0.000 0.512 131 G N 1.612 110.509 108.800 0.162 0.000 2.284 131 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.261 131 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.261 131 G C 0.204 174.932 174.900 -0.287 0.000 0.997 131 G CA 0.719 45.782 45.100 -0.063 0.000 0.621 131 G HN 1.084 nan 8.290 nan 0.000 0.534 132 Q N 0.765 120.452 119.800 -0.189 0.000 2.462 132 Q HA 0.677 5.016 4.340 -0.002 0.000 0.247 132 Q C 0.195 176.121 176.000 -0.124 0.000 1.044 132 Q CA 0.002 55.710 55.803 -0.158 0.000 0.803 132 Q CB 1.700 30.402 28.738 -0.059 0.000 1.190 132 Q HN 0.713 nan 8.270 nan 0.000 0.507 133 A N 2.165 124.874 122.820 -0.186 0.000 2.488 133 A HA 0.029 4.348 4.320 -0.002 0.000 0.249 133 A C 0.514 178.173 177.584 0.125 0.000 1.083 133 A CA 0.332 52.381 52.037 0.020 0.000 0.768 133 A CB -0.142 18.888 19.000 0.050 0.000 1.017 133 A HN 0.963 nan 8.150 nan 0.000 0.496 134 H N 1.417 120.494 119.070 0.011 0.000 2.862 134 H HA -0.217 4.338 4.556 -0.002 0.000 0.290 134 H C 1.321 176.679 175.328 0.050 0.000 1.211 134 H CA 0.833 56.892 56.048 0.019 0.000 1.140 134 H CB -1.071 28.681 29.762 -0.016 0.000 1.341 134 H HN 0.960 nan 8.280 nan 0.000 0.392 135 S N -1.418 114.324 115.700 0.070 0.000 2.414 135 S HA -0.044 4.425 4.470 -0.002 0.000 0.227 135 S C 1.226 175.924 174.600 0.164 0.000 1.022 135 S CA 0.828 59.079 58.200 0.085 0.000 0.958 135 S CB -0.162 63.077 63.200 0.065 0.000 0.797 135 S HN 0.705 nan 8.310 nan 0.000 0.493 136 H N 1.116 120.177 119.070 -0.016 0.000 2.610 136 H HA 0.473 5.028 4.556 -0.002 0.000 0.302 136 H C 0.623 175.954 175.328 0.005 0.000 1.063 136 H CA -0.069 55.997 56.048 0.031 0.000 1.159 136 H CB 0.041 29.885 29.762 0.136 0.000 1.427 136 H HN 0.504 nan 8.280 nan 0.000 0.553 137 A N 0.589 123.376 122.820 -0.056 0.000 3.019 137 A HA 0.195 4.514 4.320 -0.002 0.000 0.262 137 A C 0.689 178.238 177.584 -0.058 0.000 1.509 137 A CA 0.048 51.979 52.037 -0.177 0.000 1.159 137 A CB -0.055 18.492 19.000 -0.755 0.000 1.042 137 A HN 0.241 nan 8.150 nan 0.000 0.641 138 S N -1.308 114.376 115.700 -0.027 0.000 2.857 138 S HA 0.093 4.562 4.470 -0.002 0.000 0.238 138 S C 0.544 175.104 174.600 -0.068 0.000 0.875 138 S CA -0.218 57.965 58.200 -0.027 0.000 1.368 138 S CB -0.068 63.116 63.200 -0.026 0.000 1.238 138 S HN 0.314 nan 8.310 nan 0.000 0.635 139 L N 1.109 122.262 121.223 -0.116 0.000 2.168 139 L HA 0.485 4.824 4.340 -0.002 0.000 0.203 139 L C 1.834 178.564 176.870 -0.233 0.000 1.078 139 L CA 1.955 56.652 54.840 -0.238 0.000 0.780 139 L CB -0.478 41.337 42.059 -0.406 0.000 0.939 139 L HN 0.535 nan 8.230 nan 0.000 0.451 140 G N -3.706 104.995 108.800 -0.165 0.000 2.789 140 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 140 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 140 G C 0.602 175.583 174.900 0.135 0.000 0.980 140 G CA -0.198 44.901 45.100 -0.001 0.000 0.848 140 G HN 0.235 nan 8.290 nan 0.000 0.591 141 W N 0.831 122.261 121.300 0.216 0.000 2.425 141 W HA 0.173 4.832 4.660 -0.002 0.000 0.277 141 W C 2.231 178.947 176.519 0.328 0.000 1.231 141 W CA 1.243 58.766 57.345 0.298 0.000 1.248 141 W CB 0.293 29.866 29.460 0.189 0.000 1.117 141 W HN 0.354 nan 8.180 nan 0.000 0.568 142 E N -0.477 119.989 120.200 0.445 0.000 2.072 142 E HA -0.205 4.144 4.350 -0.002 0.000 0.190 142 E C 2.278 179.034 176.600 0.260 0.000 0.982 142 E CA 1.694 58.276 56.400 0.304 0.000 0.803 142 E CB -0.368 29.456 29.700 0.207 0.000 0.755 142 E HN 0.129 nan 8.360 nan 0.000 0.453 143 T N -0.317 114.391 114.554 0.257 0.000 2.962 143 T HA -0.159 4.190 4.350 -0.002 0.000 0.270 143 T C 1.582 176.435 174.700 0.254 0.000 1.088 143 T CA 0.821 63.002 62.100 0.135 0.000 1.127 143 T CB -0.226 68.607 68.868 -0.059 0.000 0.883 143 T HN 0.153 nan 8.240 nan 0.000 0.493 144 F N 1.714 121.917 119.950 0.421 0.000 2.118 144 F HA 0.176 4.702 4.527 -0.002 0.000 0.293 144 F C 2.453 178.430 175.800 0.295 0.000 1.102 144 F CA 1.488 59.762 58.000 0.456 0.000 1.247 144 F CB -0.814 38.550 39.000 0.607 0.000 1.017 144 F HN 0.082 nan 8.300 nan 0.000 0.475 145 T N 0.312 114.949 114.554 0.139 0.000 2.881 145 T HA -0.164 4.185 4.350 -0.002 0.000 0.270 145 T C 1.364 176.056 174.700 -0.012 0.000 1.068 145 T CA 1.739 63.837 62.100 -0.004 0.000 1.131 145 T CB -0.386 68.593 68.868 0.184 0.000 0.871 145 T HN 0.244 nan 8.240 nan 0.000 0.479 146 D N 0.527 120.948 120.400 0.035 0.000 2.149 146 D HA -0.016 4.623 4.640 -0.002 0.000 0.201 146 D C 2.156 178.444 176.300 -0.020 0.000 0.972 146 D CA 0.880 54.886 54.000 0.011 0.000 0.835 146 D CB -0.163 40.645 40.800 0.013 0.000 0.966 146 D HN 0.201 nan 8.370 nan 0.000 0.476 147 K N 0.749 121.124 120.400 -0.042 0.000 1.991 147 K HA -0.118 4.201 4.320 -0.002 0.000 0.212 147 K C 1.954 178.519 176.600 -0.058 0.000 1.049 147 K CA 1.019 57.276 56.287 -0.051 0.000 0.932 147 K CB -0.718 31.759 32.500 -0.039 0.000 0.717 147 K HN -0.068 nan 8.250 nan 0.000 0.441 148 V N 1.199 121.030 119.914 -0.137 0.000 2.277 148 V HA -0.325 3.794 4.120 -0.002 0.000 0.253 148 V C 2.315 178.468 176.094 0.098 0.000 1.067 148 V CA 2.362 64.652 62.300 -0.017 0.000 1.047 148 V CB -0.475 31.304 31.823 -0.073 0.000 0.649 148 V HN 0.339 nan 8.190 nan 0.000 0.447 149 I N -0.376 120.235 120.570 0.069 0.000 2.179 149 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 149 I C 2.730 178.889 176.117 0.070 0.000 1.088 149 I CA 1.810 63.176 61.300 0.111 0.000 1.357 149 I CB -0.554 37.495 38.000 0.081 0.000 1.051 149 I HN 0.333 nan 8.210 nan 0.000 0.409 150 S N 1.119 116.835 115.700 0.027 0.000 2.359 150 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 150 S C 2.058 176.680 174.600 0.037 0.000 1.039 150 S CA 1.632 59.843 58.200 0.019 0.000 1.042 150 S CB -0.367 62.838 63.200 0.008 0.000 0.915 150 S HN 0.256 nan 8.310 nan 0.000 0.439 151 L N 1.243 122.472 121.223 0.010 0.000 2.079 151 L HA -0.061 4.278 4.340 -0.002 0.000 0.210 151 L C 2.300 179.160 176.870 -0.017 0.000 1.081 151 L CA 1.397 56.190 54.840 -0.078 0.000 0.752 151 L CB -0.507 41.475 42.059 -0.128 0.000 0.896 151 L HN 0.393 nan 8.230 nan 0.000 0.433 152 I N -0.536 120.075 120.570 0.069 0.000 2.315 152 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 152 I C 2.326 178.504 176.117 0.103 0.000 1.117 152 I CA 1.383 62.738 61.300 0.091 0.000 1.404 152 I CB -0.489 37.593 38.000 0.137 0.000 1.071 152 I HN 0.467 nan 8.210 nan 0.000 0.419 153 N N 0.622 119.369 118.700 0.078 0.000 2.459 153 N HA -0.194 4.545 4.740 -0.002 0.000 0.181 153 N C 1.823 177.520 175.510 0.311 0.000 1.046 153 N CA 1.019 54.134 53.050 0.109 0.000 0.904 153 N CB 0.308 38.794 38.487 -0.000 0.000 0.964 153 N HN 0.381 nan 8.380 nan 0.000 0.444 154 Q N -0.360 119.589 119.800 0.248 0.000 2.159 154 Q HA 0.040 4.379 4.340 -0.002 0.000 0.194 154 Q C 0.859 177.086 176.000 0.379 0.000 0.968 154 Q CA 1.180 57.170 55.803 0.311 0.000 0.837 154 Q CB 0.047 29.003 28.738 0.362 0.000 0.920 154 Q HN 0.402 nan 8.270 nan 0.000 0.485 155 H N -0.397 118.727 119.070 0.089 0.000 2.533 155 H HA 0.310 4.866 4.556 -0.001 0.000 0.271 155 H C -0.325 175.050 175.328 0.079 0.000 1.000 155 H CA 0.214 56.298 56.048 0.059 0.000 1.149 155 H CB 0.303 30.074 29.762 0.015 0.000 1.375 155 H HN -0.109 nan 8.280 nan 0.000 0.582 156 R N 0.238 120.908 120.500 0.283 0.000 2.837 156 R HA 0.397 4.736 4.340 -0.002 0.000 0.271 156 R C -0.363 176.147 176.300 0.350 0.000 0.993 156 R CA -0.612 55.654 56.100 0.276 0.000 0.931 156 R CB 2.546 32.997 30.300 0.251 0.000 1.206 156 R HN 0.157 nan 8.270 nan 0.000 0.474 157 E N -0.310 120.014 120.200 0.207 0.000 2.288 157 E HA 0.374 4.723 4.350 -0.002 0.000 0.268 157 E C -0.058 176.655 176.600 0.188 0.000 0.885 157 E CA -0.168 56.277 56.400 0.075 0.000 0.767 157 E CB 1.780 31.497 29.700 0.029 0.000 1.220 157 E HN 0.720 nan 8.360 nan 0.000 0.427 158 G N 2.171 111.102 108.800 0.219 0.000 2.249 158 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.273 158 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.273 158 G C 0.096 175.324 174.900 0.547 0.000 1.036 158 G CA 0.574 45.977 45.100 0.505 0.000 0.824 158 G HN 0.274 nan 8.290 nan 0.000 0.504 159 V N -0.123 120.113 119.914 0.537 0.000 2.567 159 V HA 0.533 4.652 4.120 -0.002 0.000 0.289 159 V C 0.914 177.071 176.094 0.106 0.000 1.049 159 V CA -0.751 61.693 62.300 0.239 0.000 0.969 159 V CB 1.882 33.736 31.823 0.051 0.000 0.995 159 V HN 0.323 nan 8.190 nan 0.000 0.471 160 V N 4.243 124.096 119.914 -0.102 0.000 2.407 160 V HA 0.405 4.524 4.120 -0.002 0.000 0.278 160 V C -0.528 175.427 176.094 -0.231 0.000 1.037 160 V CA -0.354 61.865 62.300 -0.134 0.000 0.900 160 V CB 0.798 32.540 31.823 -0.135 0.000 0.983 160 V HN 0.624 nan 8.190 nan 0.000 0.459 161 F N 4.961 124.834 119.950 -0.128 0.000 2.313 161 F HA 0.457 4.983 4.527 -0.002 0.000 0.369 161 F C -0.030 175.660 175.800 -0.184 0.000 1.109 161 F CA -0.732 57.183 58.000 -0.140 0.000 1.132 161 F CB 1.292 40.213 39.000 -0.133 0.000 1.291 161 F HN 0.225 nan 8.300 nan 0.000 0.496 162 L N 5.628 126.758 121.223 -0.156 0.000 2.356 162 L HA 0.251 4.590 4.340 -0.002 0.000 0.282 162 L C -0.291 176.230 176.870 -0.582 0.000 1.132 162 L CA -0.153 54.500 54.840 -0.313 0.000 0.923 162 L CB -0.235 41.531 42.059 -0.489 0.000 1.278 162 L HN 0.425 nan 8.230 nan 0.000 0.436 163 L N 3.486 124.547 121.223 -0.270 0.000 2.259 163 L HA 0.304 4.643 4.340 -0.002 0.000 0.288 163 L C -0.742 176.105 176.870 -0.038 0.000 1.051 163 L CA -0.410 54.322 54.840 -0.181 0.000 0.824 163 L CB 0.535 42.582 42.059 -0.019 0.000 1.206 163 L HN 0.419 nan 8.230 nan 0.000 0.429 164 W N 2.821 124.132 121.300 0.019 0.000 2.478 164 W HA 0.636 5.295 4.660 -0.002 0.000 0.318 164 W C 0.613 177.164 176.519 0.054 0.000 1.062 164 W CA -1.113 56.194 57.345 -0.063 0.000 1.210 164 W CB 1.448 30.752 29.460 -0.260 0.000 1.325 164 W HN 0.647 nan 8.180 nan 0.000 0.496 165 G N 1.242 110.197 108.800 0.258 0.000 2.999 165 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.686 165 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.686 165 G C 0.703 175.701 174.900 0.163 0.000 1.057 165 G CA -0.169 45.064 45.100 0.222 0.000 0.784 165 G HN 0.639 nan 8.290 nan 0.000 0.575 166 S N 0.631 116.400 115.700 0.115 0.000 2.441 166 S HA -0.254 4.215 4.470 -0.002 0.000 0.242 166 S C 1.821 176.475 174.600 0.090 0.000 1.018 166 S CA 2.548 60.799 58.200 0.084 0.000 0.988 166 S CB -0.194 63.043 63.200 0.063 0.000 0.778 166 S HN 1.183 nan 8.310 nan 0.000 0.498 167 H N 0.244 119.335 119.070 0.034 0.000 2.317 167 H HA 0.317 4.872 4.556 -0.002 0.000 0.304 167 H C 2.099 177.452 175.328 0.041 0.000 1.067 167 H CA 1.620 57.684 56.048 0.027 0.000 1.352 167 H CB -0.635 29.131 29.762 0.007 0.000 1.398 167 H HN 0.346 nan 8.280 nan 0.000 0.510 168 A N 1.083 123.943 122.820 0.067 0.000 1.843 168 A HA -0.022 4.297 4.320 -0.002 0.000 0.213 168 A C 1.321 178.894 177.584 -0.018 0.000 1.202 168 A CA 0.790 52.833 52.037 0.010 0.000 0.607 168 A CB -0.782 18.285 19.000 0.110 0.000 0.847 168 A HN 0.745 nan 8.150 nan 0.000 0.445 169 Q N -0.840 118.978 119.800 0.029 0.000 2.584 169 Q HA 0.309 4.648 4.340 -0.002 0.000 0.235 169 Q C 0.119 176.109 176.000 -0.017 0.000 1.079 169 Q CA 0.176 55.986 55.803 0.012 0.000 0.977 169 Q CB 0.455 29.225 28.738 0.054 0.000 1.293 169 Q HN 0.436 nan 8.270 nan 0.000 0.553 170 K N -0.142 120.241 120.400 -0.029 0.000 1.692 170 K HA -0.406 3.913 4.320 -0.002 0.000 0.132 170 K C 1.196 177.760 176.600 -0.059 0.000 1.028 170 K CA 1.811 58.076 56.287 -0.037 0.000 0.304 170 K CB -1.354 31.138 32.500 -0.014 0.000 0.686 170 K HN 0.660 nan 8.250 nan 0.000 0.815 171 K N -0.383 119.982 120.400 -0.058 0.000 2.170 171 K HA -0.252 4.067 4.320 -0.002 0.000 0.217 171 K C 1.435 177.971 176.600 -0.108 0.000 0.877 171 K CA 2.482 58.719 56.287 -0.083 0.000 0.997 171 K CB -0.912 31.524 32.500 -0.106 0.000 0.964 171 K HN 0.670 nan 8.250 nan 0.000 0.519 172 G N -1.988 106.716 108.800 -0.160 0.000 4.084 172 G HA2 0.503 4.462 3.960 -0.002 0.000 0.293 172 G HA3 0.503 4.462 3.960 -0.002 0.000 0.293 172 G C -0.766 174.080 174.900 -0.091 0.000 1.303 172 G CA 0.276 45.297 45.100 -0.131 0.000 1.289 172 G HN 0.446 nan 8.290 nan 0.000 0.609 173 A N 1.019 123.783 122.820 -0.092 0.000 3.068 173 A HA 0.411 4.730 4.320 -0.002 0.000 0.269 173 A C -0.735 176.761 177.584 -0.148 0.000 1.259 173 A CA -0.401 51.567 52.037 -0.115 0.000 0.938 173 A CB 0.067 19.012 19.000 -0.093 0.000 1.433 173 A HN 0.183 nan 8.150 nan 0.000 0.664 174 I N 2.471 122.959 120.570 -0.138 0.000 2.377 174 I HA 0.364 4.533 4.170 -0.002 0.000 0.282 174 I C -0.296 175.719 176.117 -0.169 0.000 1.091 174 I CA -0.455 60.768 61.300 -0.129 0.000 1.207 174 I CB -0.164 37.788 38.000 -0.080 0.000 1.429 174 I HN 0.385 nan 8.210 nan 0.000 0.491 175 I N 3.443 123.854 120.570 -0.265 0.000 2.664 175 I HA 0.207 4.376 4.170 -0.002 0.000 0.308 175 I C 0.976 177.005 176.117 -0.148 0.000 0.984 175 I CA -0.454 60.645 61.300 -0.335 0.000 1.213 175 I CB 0.814 38.303 38.000 -0.851 0.000 1.379 175 I HN 0.288 nan 8.210 nan 0.000 0.501 176 D N 4.131 124.526 120.400 -0.008 0.000 2.357 176 D HA 0.017 4.656 4.640 -0.002 0.000 0.265 176 D C 1.155 177.486 176.300 0.052 0.000 1.334 176 D CA 0.251 54.281 54.000 0.050 0.000 0.984 176 D CB 0.799 41.660 40.800 0.102 0.000 1.077 176 D HN 0.651 nan 8.370 nan 0.000 0.514 177 K N 3.471 123.873 120.400 0.003 0.000 2.228 177 K HA -0.240 4.079 4.320 -0.002 0.000 0.205 177 K C 1.711 178.348 176.600 0.062 0.000 1.045 177 K CA 1.856 58.148 56.287 0.008 0.000 0.931 177 K CB -0.449 32.044 32.500 -0.011 0.000 0.727 177 K HN 0.534 nan 8.250 nan 0.000 0.458 178 Q N -1.141 118.696 119.800 0.061 0.000 2.182 178 Q HA 0.237 4.576 4.340 -0.002 0.000 0.270 178 Q C 1.195 177.227 176.000 0.052 0.000 0.861 178 Q CA -0.243 55.612 55.803 0.087 0.000 1.098 178 Q CB 0.679 29.457 28.738 0.067 0.000 1.188 178 Q HN 0.325 nan 8.270 nan 0.000 0.464 179 R N -1.128 119.369 120.500 -0.005 0.000 2.576 179 R HA 0.269 4.608 4.340 -0.002 0.000 0.237 179 R C -0.774 175.255 176.300 -0.451 0.000 0.917 179 R CA 0.592 56.562 56.100 -0.217 0.000 1.002 179 R CB 0.673 30.813 30.300 -0.267 0.000 1.428 179 R HN 0.325 nan 8.270 nan 0.000 0.603 180 H N -1.443 117.753 119.070 0.209 0.000 2.961 180 H HA 0.328 4.883 4.556 -0.001 0.000 0.371 180 H C -1.287 174.117 175.328 0.126 0.000 1.190 180 H CA -0.760 55.440 56.048 0.253 0.000 1.138 180 H CB 1.626 31.598 29.762 0.350 0.000 1.816 180 H HN -0.067 nan 8.280 nan 0.000 0.551 181 H N 1.134 120.134 119.070 -0.116 0.000 2.646 181 H HA 0.401 4.956 4.556 -0.001 0.000 0.325 181 H C -0.912 174.337 175.328 -0.130 0.000 1.075 181 H CA -0.305 55.472 56.048 -0.451 0.000 1.421 181 H CB 0.542 29.522 29.762 -1.303 0.000 1.461 181 H HN 0.302 nan 8.280 nan 0.000 0.525 182 V N 8.101 127.820 119.914 -0.325 0.000 2.327 182 V HA 0.174 4.293 4.120 -0.002 0.000 0.272 182 V C -0.320 175.597 176.094 -0.294 0.000 1.019 182 V CA -0.611 61.567 62.300 -0.203 0.000 0.814 182 V CB 0.522 32.254 31.823 -0.151 0.000 1.040 182 V HN 0.606 nan 8.190 nan 0.000 0.440 183 L N 4.596 125.637 121.223 -0.302 0.000 2.305 183 L HA 0.557 4.896 4.340 -0.002 0.000 0.281 183 L C 0.222 177.109 176.870 0.028 0.000 1.085 183 L CA -0.243 54.418 54.840 -0.297 0.000 0.813 183 L CB 1.033 42.721 42.059 -0.618 0.000 1.157 183 L HN 0.475 nan 8.230 nan 0.000 0.436 184 K N 2.307 122.778 120.400 0.118 0.000 2.281 184 K HA 0.944 5.263 4.320 -0.002 0.000 0.242 184 K C -0.947 175.870 176.600 0.361 0.000 0.971 184 K CA -0.705 55.722 56.287 0.233 0.000 0.834 184 K CB 2.483 35.042 32.500 0.099 0.000 1.181 184 K HN 0.708 nan 8.250 nan 0.000 0.435 185 A N 1.599 124.603 122.820 0.306 0.000 2.549 185 A HA 0.457 4.776 4.320 -0.002 0.000 0.291 185 A C -3.066 174.602 177.584 0.140 0.000 1.034 185 A CA -1.180 50.989 52.037 0.219 0.000 0.655 185 A CB 0.863 19.950 19.000 0.144 0.000 1.299 185 A HN 0.391 nan 8.150 nan 0.000 0.427 186 P HA 0.190 nan 4.420 nan 0.000 0.272 186 P C -0.505 176.614 177.300 -0.300 0.000 1.223 186 P CA 0.013 63.095 63.100 -0.029 0.000 0.784 186 P CB 0.258 31.958 31.700 0.000 0.000 0.923 187 H N 4.790 123.693 119.070 -0.278 0.000 2.928 187 H HA -0.005 4.550 4.556 -0.002 0.000 0.338 187 H C -1.192 173.664 175.328 -0.786 0.000 1.047 187 H CA -0.937 54.891 56.048 -0.368 0.000 1.435 187 H CB 0.603 30.288 29.762 -0.128 0.000 1.428 187 H HN 0.291 nan 8.280 nan 0.000 0.590 188 P HA -0.126 nan 4.420 nan 0.000 0.229 188 P C 0.619 177.661 177.300 -0.430 0.000 1.150 188 P CA 0.411 62.757 63.100 -1.256 0.000 0.765 188 P CB 0.081 31.131 31.700 -1.083 0.000 0.783 189 S N 1.772 117.477 115.700 0.008 0.000 2.573 189 S HA 0.008 4.477 4.470 -0.002 0.000 0.297 189 S C -0.802 173.793 174.600 -0.009 0.000 1.280 189 S CA -0.912 57.349 58.200 0.102 0.000 1.061 189 S CB 0.120 63.403 63.200 0.139 0.000 0.812 189 S HN 0.075 nan 8.310 nan 0.000 0.500 190 P HA -0.131 nan 4.420 nan 0.000 0.218 190 P C 1.061 178.386 177.300 0.043 0.000 1.148 190 P CA 0.683 63.818 63.100 0.058 0.000 0.822 190 P CB 0.002 31.746 31.700 0.074 0.000 0.784 191 L N -0.669 120.566 121.223 0.019 0.000 2.747 191 L HA 0.145 4.484 4.340 -0.002 0.000 0.248 191 L C 1.293 178.165 176.870 0.004 0.000 1.191 191 L CA 1.030 55.876 54.840 0.010 0.000 1.003 191 L CB -1.095 40.961 42.059 -0.005 0.000 1.235 191 L HN 0.019 nan 8.230 nan 0.000 0.426 192 S N -3.065 112.634 115.700 -0.002 0.000 2.323 192 S HA 0.136 4.605 4.470 -0.002 0.000 0.233 192 S C 1.767 176.331 174.600 -0.060 0.000 0.898 192 S CA 0.390 58.576 58.200 -0.023 0.000 1.321 192 S CB -0.796 62.381 63.200 -0.039 0.000 0.921 192 S HN 0.303 nan 8.310 nan 0.000 0.398 193 A N 2.631 125.358 122.820 -0.155 0.000 1.927 193 A HA -0.062 4.257 4.320 -0.002 0.000 0.220 193 A C 1.328 178.762 177.584 -0.249 0.000 1.185 193 A CA 1.505 53.335 52.037 -0.345 0.000 0.639 193 A CB -1.345 17.247 19.000 -0.680 0.000 0.820 193 A HN 0.803 nan 8.150 nan 0.000 0.451 194 H N -2.747 116.301 119.070 -0.035 0.000 2.309 194 H HA 0.386 4.942 4.556 -0.002 0.000 0.341 194 H C 1.495 176.858 175.328 0.058 0.000 1.677 194 H CA 0.603 56.721 56.048 0.116 0.000 1.440 194 H CB 0.148 30.001 29.762 0.151 0.000 1.693 194 H HN 0.530 nan 8.280 nan 0.000 0.608 195 R N -0.196 120.424 120.500 0.200 0.000 3.211 195 R HA -0.191 4.148 4.340 -0.002 0.000 0.240 195 R C 0.972 177.313 176.300 0.068 0.000 0.915 195 R CA 1.913 58.078 56.100 0.109 0.000 0.621 195 R CB -2.780 27.575 30.300 0.092 0.000 1.008 195 R HN 1.173 nan 8.270 nan 0.000 0.471 196 G N -3.454 105.378 108.800 0.055 0.000 2.559 196 G HA2 0.155 4.114 3.960 -0.002 0.000 0.202 196 G HA3 0.155 4.114 3.960 -0.002 0.000 0.202 196 G C 0.440 175.370 174.900 0.050 0.000 0.992 196 G CA 0.563 45.688 45.100 0.042 0.000 0.764 196 G HN 1.564 nan 8.290 nan 0.000 0.525 197 F N 0.208 120.053 119.950 -0.174 0.000 2.532 197 F HA 0.510 5.036 4.527 -0.002 0.000 0.276 197 F C 1.768 177.434 175.800 -0.225 0.000 0.911 197 F CA 0.050 57.883 58.000 -0.279 0.000 1.196 197 F CB -0.246 38.470 39.000 -0.474 0.000 1.087 197 F HN -0.085 nan 8.300 nan 0.000 0.775 198 F N 2.051 121.560 119.950 -0.736 0.000 2.380 198 F HA -0.043 4.483 4.527 -0.002 0.000 0.299 198 F C 2.437 177.902 175.800 -0.559 0.000 1.064 198 F CA 1.254 58.761 58.000 -0.822 0.000 1.432 198 F CB -1.423 37.259 39.000 -0.530 0.000 1.089 198 F HN 0.234 nan 8.300 nan 0.000 0.562 199 G N -1.127 107.543 108.800 -0.217 0.000 2.603 199 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.214 199 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.214 199 G C 0.704 175.518 174.900 -0.142 0.000 1.140 199 G CA 0.446 45.460 45.100 -0.143 0.000 0.800 199 G HN 0.452 nan 8.290 nan 0.000 0.533 200 C N -0.484 118.697 119.300 -0.198 0.000 2.745 200 C HA 0.461 4.920 4.460 -0.002 0.000 0.387 200 C C 0.697 175.655 174.990 -0.054 0.000 1.312 200 C CA -0.864 58.115 59.018 -0.066 0.000 2.204 200 C CB -0.016 27.731 27.740 0.013 0.000 2.686 200 C HN 0.335 nan 8.230 nan 0.000 0.705 201 N N -0.496 118.233 118.700 0.049 0.000 2.480 201 N HA 0.206 4.945 4.740 -0.002 0.000 0.281 201 N C 1.029 176.562 175.510 0.038 0.000 1.381 201 N CA -0.337 52.725 53.050 0.020 0.000 0.903 201 N CB -0.178 38.317 38.487 0.012 0.000 1.274 201 N HN 0.702 nan 8.380 nan 0.000 0.505 202 H N -0.038 118.920 119.070 -0.187 0.000 2.325 202 H HA -0.206 4.349 4.556 -0.001 0.000 0.293 202 H C 0.905 176.047 175.328 -0.310 0.000 1.106 202 H CA 1.687 57.584 56.048 -0.252 0.000 1.247 202 H CB 0.027 29.603 29.762 -0.309 0.000 1.359 202 H HN 0.357 nan 8.280 nan 0.000 0.488 203 F N -0.253 119.657 119.950 -0.066 0.000 2.134 203 F HA -0.158 4.368 4.527 -0.002 0.000 0.299 203 F C 2.691 178.551 175.800 0.101 0.000 1.097 203 F CA 0.765 58.572 58.000 -0.323 0.000 1.264 203 F CB -0.848 37.583 39.000 -0.949 0.000 1.001 203 F HN -0.044 nan 8.300 nan 0.000 0.479 204 V N -0.249 119.783 119.914 0.197 0.000 2.379 204 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 204 V C 2.248 178.444 176.094 0.169 0.000 1.044 204 V CA 1.379 63.792 62.300 0.188 0.000 1.036 204 V CB -0.329 31.556 31.823 0.104 0.000 0.664 204 V HN 0.168 nan 8.190 nan 0.000 0.453 205 L N 0.761 122.054 121.223 0.117 0.000 2.017 205 L HA -0.056 4.284 4.340 -0.002 0.000 0.208 205 L C 2.692 179.649 176.870 0.145 0.000 1.073 205 L CA 2.458 57.363 54.840 0.107 0.000 0.745 205 L CB -1.469 40.616 42.059 0.044 0.000 0.894 205 L HN 0.371 nan 8.230 nan 0.000 0.432 206 A N -1.133 121.781 122.820 0.156 0.000 2.070 206 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 206 A C 2.107 179.835 177.584 0.240 0.000 1.159 206 A CA 1.744 53.894 52.037 0.188 0.000 0.656 206 A CB -0.477 18.687 19.000 0.274 0.000 0.800 206 A HN 0.492 nan 8.150 nan 0.000 0.453 207 N N -1.131 117.727 118.700 0.264 0.000 2.402 207 N HA -0.027 4.712 4.740 -0.002 0.000 0.174 207 N C 1.775 177.379 175.510 0.157 0.000 1.027 207 N CA 0.823 53.987 53.050 0.190 0.000 0.891 207 N CB -0.254 38.349 38.487 0.194 0.000 1.016 207 N HN 0.662 nan 8.380 nan 0.000 0.439 208 Q N -0.564 119.334 119.800 0.163 0.000 2.124 208 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 208 Q C 1.622 177.707 176.000 0.142 0.000 0.977 208 Q CA 1.152 57.032 55.803 0.129 0.000 0.850 208 Q CB -0.125 28.684 28.738 0.119 0.000 0.901 208 Q HN 0.508 nan 8.270 nan 0.000 0.429 209 W N 0.515 121.779 121.300 -0.060 0.000 2.678 209 W HA -0.025 4.634 4.660 -0.001 0.000 0.256 209 W C 0.781 177.248 176.519 -0.086 0.000 1.280 209 W CA 0.416 57.684 57.345 -0.128 0.000 1.345 209 W CB -0.401 28.869 29.460 -0.317 0.000 1.118 209 W HN 0.150 nan 8.180 nan 0.000 0.629 210 L N 0.821 122.173 121.223 0.214 0.000 2.049 210 L HA -0.113 4.226 4.340 -0.002 0.000 0.203 210 L C 2.637 179.492 176.870 -0.025 0.000 1.074 210 L CA 1.618 56.513 54.840 0.092 0.000 0.749 210 L CB -0.710 41.414 42.059 0.110 0.000 0.907 210 L HN -0.141 nan 8.230 nan 0.000 0.439 211 E N -0.203 119.994 120.200 -0.004 0.000 2.118 211 E HA -0.329 4.020 4.350 -0.002 0.000 0.195 211 E C 2.095 178.656 176.600 -0.065 0.000 0.992 211 E CA 1.267 57.651 56.400 -0.026 0.000 0.804 211 E CB -0.120 29.577 29.700 -0.005 0.000 0.741 211 E HN 0.431 nan 8.360 nan 0.000 0.458 212 Q N 0.847 120.592 119.800 -0.092 0.000 2.112 212 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 212 Q C 1.695 177.574 176.000 -0.201 0.000 0.987 212 Q CA 1.606 57.320 55.803 -0.148 0.000 0.858 212 Q CB 0.047 28.668 28.738 -0.194 0.000 0.905 212 Q HN 0.209 nan 8.270 nan 0.000 0.420 213 R N -1.394 118.953 120.500 -0.254 0.000 2.310 213 R HA 0.157 4.496 4.340 -0.002 0.000 0.202 213 R C 1.301 177.521 176.300 -0.134 0.000 0.933 213 R CA 0.515 56.472 56.100 -0.239 0.000 1.054 213 R CB 0.339 30.461 30.300 -0.296 0.000 0.985 213 R HN 0.436 nan 8.270 nan 0.000 0.489 214 G N 1.181 109.920 108.800 -0.102 0.000 2.225 214 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.254 214 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.254 214 G C -0.011 174.860 174.900 -0.048 0.000 0.988 214 G CA -0.019 45.042 45.100 -0.065 0.000 0.625 214 G HN 0.431 nan 8.290 nan 0.000 0.527 215 E N 1.150 121.321 120.200 -0.049 0.000 2.437 215 E HA 0.305 4.654 4.350 -0.002 0.000 0.263 215 E C 0.645 177.232 176.600 -0.021 0.000 1.030 215 E CA 0.656 57.041 56.400 -0.025 0.000 0.934 215 E CB 0.521 30.218 29.700 -0.006 0.000 0.943 215 E HN 0.169 nan 8.360 nan 0.000 0.444 216 T N 3.938 118.479 114.554 -0.021 0.000 2.888 216 T HA 0.124 4.473 4.350 -0.002 0.000 0.301 216 T C -2.006 172.671 174.700 -0.039 0.000 1.001 216 T CA -1.580 60.504 62.100 -0.027 0.000 1.147 216 T CB 0.534 69.387 68.868 -0.026 0.000 0.931 216 T HN 0.253 nan 8.240 nan 0.000 0.541 217 P HA 0.325 nan 4.420 nan 0.000 0.275 217 P C -0.450 176.756 177.300 -0.157 0.000 1.266 217 P CA -0.446 62.610 63.100 -0.073 0.000 0.793 217 P CB 0.770 32.446 31.700 -0.041 0.000 1.074 218 I N 0.052 120.445 120.570 -0.295 0.000 2.437 218 I HA 0.220 4.389 4.170 -0.002 0.000 0.298 218 I C 0.398 176.168 176.117 -0.578 0.000 0.984 218 I CA -0.458 60.526 61.300 -0.527 0.000 1.214 218 I CB 1.100 38.537 38.000 -0.938 0.000 1.365 218 I HN 0.198 nan 8.210 nan 0.000 0.469 219 D N 5.020 125.168 120.400 -0.419 0.000 2.428 219 D HA 0.178 4.817 4.640 -0.002 0.000 0.221 219 D C 0.049 176.220 176.300 -0.215 0.000 1.123 219 D CA -0.272 53.602 54.000 -0.210 0.000 0.869 219 D CB 0.428 41.189 40.800 -0.064 0.000 1.032 219 D HN 0.325 nan 8.370 nan 0.000 0.506 220 W N 2.994 124.236 121.300 -0.097 0.000 3.310 220 W HA 0.123 4.782 4.660 -0.001 0.000 0.259 220 W C 0.780 177.525 176.519 0.377 0.000 1.324 220 W CA -0.772 56.438 57.345 -0.225 0.000 1.636 220 W CB -0.164 29.080 29.460 -0.360 0.000 1.104 220 W HN 0.290 nan 8.180 nan 0.000 0.722 221 M N 1.948 121.833 119.600 0.476 0.000 2.084 221 M HA 0.347 4.826 4.480 -0.002 0.000 0.351 221 M C -2.204 174.268 176.300 0.287 0.000 1.240 221 M CA -2.265 53.182 55.300 0.245 0.000 1.083 221 M CB 0.533 33.144 32.600 0.019 0.000 1.593 221 M HN -0.319 nan 8.290 nan 0.000 0.463 222 P HA 0.140 nan 4.420 nan 0.000 0.282 222 P C -0.602 176.804 177.300 0.176 0.000 1.273 222 P CA -0.385 62.850 63.100 0.224 0.000 0.809 222 P CB 0.535 32.268 31.700 0.054 0.000 1.246 223 V N -2.071 117.990 119.914 0.245 0.000 5.814 223 V HA 0.474 4.593 4.120 -0.002 0.000 0.316 223 V C -1.684 174.496 176.094 0.142 0.000 1.698 223 V CA -0.361 62.039 62.300 0.168 0.000 0.748 223 V CB 0.822 32.711 31.823 0.110 0.000 1.374 223 V HN 0.317 nan 8.190 nan 0.000 0.419 224 L N 2.974 124.223 121.223 0.044 0.000 3.566 224 L HA 0.316 4.655 4.340 -0.002 0.000 0.217 224 L C -2.261 174.569 176.870 -0.066 0.000 1.098 224 L CA -0.508 54.280 54.840 -0.086 0.000 1.274 224 L CB -0.692 41.175 42.059 -0.320 0.000 1.491 224 L HN 0.679 nan 8.230 nan 0.000 0.707 225 P HA 0.802 nan 4.420 nan 0.000 0.285 225 P C -0.251 177.015 177.300 -0.056 0.000 1.282 225 P CA 0.328 63.422 63.100 -0.009 0.000 0.778 225 P CB 1.138 32.865 31.700 0.044 0.000 1.222 226 A N 0.000 122.804 122.820 -0.027 0.000 2.254 226 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 226 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 226 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486