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 3aae_1_I DATA FIRST_RESID 7 DATA SEQUENCE RVSDEEKVRI AAKFITHAPP GEFNEVFNDV RLLLNNDNLL REGAAHAFAQ DATA SEQUENCE YNMDQFTPVK IEGYDDQVLI TEHGDLGNGR FLDPRNKISF KFDHLRKEAS DATA SEQUENCE DPQPEDTESA LKQWRDACDS ALRAYVKDHY PNGFCTVYGK SIDGQQTIIA DATA SEQUENCE CIESHQFQPK NFWNGRWRSE WKFTITPPTA QVAAVLKIQV HYYEDGNVQL DATA SEQUENCE VSHKDIQDSV QVSSDVQTAK EFIKIIENAE NEYQTAISEN YQTMSDTTFK DATA SEQUENCE ALRRQLPVTR TKIDWNKILS 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.289 176.300 -0.018 0.000 0.893 7 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 7 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 8 V N 1.880 121.781 119.914 -0.021 0.000 2.495 8 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 8 V C 0.309 176.384 176.094 -0.030 0.000 1.031 8 V CA -0.989 61.295 62.300 -0.028 0.000 0.871 8 V CB 1.875 33.679 31.823 -0.033 0.000 0.988 8 V HN 0.335 nan 8.190 nan 0.000 0.432 9 S N 1.921 117.602 115.700 -0.031 0.000 2.552 9 S HA 0.002 4.472 4.470 -0.000 0.000 0.289 9 S C 0.712 175.290 174.600 -0.036 0.000 1.304 9 S CA -0.203 57.979 58.200 -0.030 0.000 1.063 9 S CB 0.504 63.686 63.200 -0.030 0.000 0.848 9 S HN 0.716 nan 8.310 nan 0.000 0.499 10 D N 1.182 121.564 120.400 -0.030 0.000 2.265 10 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 10 D C 1.689 177.967 176.300 -0.037 0.000 0.977 10 D CA 1.314 55.295 54.000 -0.032 0.000 0.871 10 D CB -0.150 40.636 40.800 -0.023 0.000 0.925 10 D HN 0.884 nan 8.370 nan 0.000 0.485 11 E N 0.430 120.608 120.200 -0.037 0.000 2.107 11 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 11 E C 1.773 178.339 176.600 -0.056 0.000 0.982 11 E CA 0.744 57.119 56.400 -0.041 0.000 0.809 11 E CB 0.199 29.878 29.700 -0.035 0.000 0.756 11 E HN 0.164 nan 8.360 nan 0.000 0.459 12 E N 1.091 121.255 120.200 -0.059 0.000 2.047 12 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 12 E C 1.970 178.510 176.600 -0.100 0.000 0.987 12 E CA 1.429 57.784 56.400 -0.076 0.000 0.799 12 E CB 0.050 29.710 29.700 -0.066 0.000 0.752 12 E HN 0.082 nan 8.360 nan 0.000 0.449 13 K N -0.121 120.226 120.400 -0.088 0.000 2.074 13 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 13 K C 2.165 178.691 176.600 -0.124 0.000 1.048 13 K CA 1.418 57.643 56.287 -0.102 0.000 0.926 13 K CB -0.367 32.091 32.500 -0.070 0.000 0.713 13 K HN 0.131 nan 8.250 nan 0.000 0.444 14 V N 1.494 121.350 119.914 -0.096 0.000 2.548 14 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 14 V C 2.418 178.437 176.094 -0.126 0.000 1.055 14 V CA 1.305 63.549 62.300 -0.093 0.000 1.065 14 V CB -0.338 31.453 31.823 -0.052 0.000 0.681 14 V HN 0.283 nan 8.190 nan 0.000 0.462 15 R N -0.076 120.347 120.500 -0.129 0.000 2.073 15 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 15 R C 2.204 178.367 176.300 -0.228 0.000 1.134 15 R CA 2.278 58.291 56.100 -0.145 0.000 0.952 15 R CB -0.421 29.807 30.300 -0.120 0.000 0.850 15 R HN 0.548 nan 8.270 nan 0.000 0.433 16 I N 0.922 121.314 120.570 -0.297 0.000 2.179 16 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 16 I C 2.631 178.338 176.117 -0.683 0.000 1.088 16 I CA 1.389 62.369 61.300 -0.533 0.000 1.357 16 I CB -0.433 37.244 38.000 -0.539 0.000 1.051 16 I HN 0.273 nan 8.210 nan 0.000 0.409 17 A N 0.666 123.240 122.820 -0.410 0.000 1.933 17 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 17 A C 2.517 179.986 177.584 -0.191 0.000 1.175 17 A CA 1.894 53.776 52.037 -0.258 0.000 0.628 17 A CB -0.736 18.178 19.000 -0.142 0.000 0.814 17 A HN 0.450 nan 8.150 nan 0.000 0.444 18 A N -0.282 122.420 122.820 -0.198 0.000 1.872 18 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 18 A C 2.115 179.615 177.584 -0.140 0.000 1.187 18 A CA 1.843 53.786 52.037 -0.157 0.000 0.614 18 A CB -0.488 18.439 19.000 -0.121 0.000 0.826 18 A HN 0.527 nan 8.150 nan 0.000 0.442 19 K N -1.240 119.031 120.400 -0.215 0.000 2.020 19 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 19 K C 1.729 178.207 176.600 -0.204 0.000 1.050 19 K CA 2.005 58.124 56.287 -0.280 0.000 0.929 19 K CB -0.390 31.896 32.500 -0.358 0.000 0.714 19 K HN 0.327 nan 8.250 nan 0.000 0.443 20 F N 1.310 121.130 119.950 -0.217 0.000 2.091 20 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 20 F C 2.221 177.964 175.800 -0.095 0.000 1.103 20 F CA 0.993 58.902 58.000 -0.152 0.000 1.228 20 F CB -0.859 38.066 39.000 -0.125 0.000 0.984 20 F HN 0.054 nan 8.300 nan 0.000 0.477 21 I N -0.149 120.472 120.570 0.085 0.000 2.179 21 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 21 I C 2.392 178.592 176.117 0.139 0.000 1.088 21 I CA 1.908 63.202 61.300 -0.010 0.000 1.357 21 I CB -1.075 36.864 38.000 -0.103 0.000 1.051 21 I HN 0.173 nan 8.210 nan 0.000 0.409 22 T N -2.334 112.341 114.554 0.201 0.000 2.849 22 T HA -0.243 4.107 4.350 -0.000 0.000 0.270 22 T C 1.434 176.466 174.700 0.554 0.000 1.066 22 T CA 1.451 63.790 62.100 0.398 0.000 1.130 22 T CB -0.719 68.321 68.868 0.286 0.000 0.864 22 T HN 0.516 nan 8.240 nan 0.000 0.481 23 H N 0.832 120.028 119.070 0.211 0.000 2.529 23 H HA 0.592 5.148 4.556 -0.000 0.000 0.277 23 H C 1.017 176.432 175.328 0.145 0.000 1.004 23 H CA -0.558 55.583 56.048 0.156 0.000 1.167 23 H CB 0.128 29.957 29.762 0.110 0.000 1.445 23 H HN 0.446 nan 8.280 nan 0.000 0.554 24 A N 3.380 126.392 122.820 0.320 0.000 2.524 24 A HA 0.108 4.428 4.320 -0.000 0.000 0.250 24 A C -1.901 175.845 177.584 0.269 0.000 1.078 24 A CA -1.071 51.081 52.037 0.191 0.000 0.761 24 A CB -0.031 18.996 19.000 0.046 0.000 1.012 24 A HN 0.150 nan 8.150 nan 0.000 0.500 25 P HA 0.144 nan 4.420 nan 0.000 0.268 25 P C -2.682 174.748 177.300 0.217 0.000 1.208 25 P CA -1.100 62.050 63.100 0.084 0.000 0.777 25 P CB -0.535 31.090 31.700 -0.125 0.000 0.875 26 P HA 0.026 nan 4.420 nan 0.000 0.265 26 P C 0.955 178.322 177.300 0.112 0.000 1.193 26 P CA 1.298 64.591 63.100 0.322 0.000 0.765 26 P CB -0.224 31.745 31.700 0.449 0.000 0.823 27 G N 2.432 111.077 108.800 -0.259 0.000 2.198 27 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 27 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 27 G C 0.249 174.902 174.900 -0.411 0.000 1.025 27 G CA 0.034 44.508 45.100 -1.043 0.000 0.769 27 G HN 0.646 nan 8.290 nan 0.000 0.507 28 E N -1.735 118.407 120.200 -0.097 0.000 3.067 28 E HA 0.241 4.591 4.350 -0.000 0.000 0.188 28 E C 1.089 177.687 176.600 -0.004 0.000 0.964 28 E CA -0.604 55.772 56.400 -0.040 0.000 1.286 28 E CB 0.190 29.872 29.700 -0.029 0.000 1.051 28 E HN 0.330 nan 8.360 nan 0.000 0.465 29 F N 1.998 121.877 119.950 -0.117 0.000 2.084 29 F HA -0.171 4.356 4.527 -0.000 0.000 0.296 29 F C 1.688 177.446 175.800 -0.069 0.000 1.111 29 F CA 1.775 59.656 58.000 -0.199 0.000 1.224 29 F CB 0.107 38.904 39.000 -0.340 0.000 0.991 29 F HN 0.008 nan 8.300 nan 0.000 0.471 30 N N 0.955 119.724 118.700 0.116 0.000 2.021 30 N HA -0.230 4.510 4.740 -0.000 0.000 0.198 30 N C 1.623 177.151 175.510 0.031 0.000 1.041 30 N CA 2.085 55.196 53.050 0.102 0.000 0.862 30 N CB -0.845 37.708 38.487 0.109 0.000 1.048 30 N HN 0.349 nan 8.380 nan 0.000 0.427 31 E N 0.301 120.493 120.200 -0.012 0.000 2.070 31 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 31 E C 2.099 178.646 176.600 -0.089 0.000 1.004 31 E CA 0.852 57.229 56.400 -0.039 0.000 0.805 31 E CB -0.479 29.195 29.700 -0.043 0.000 0.744 31 E HN 0.104 nan 8.360 nan 0.000 0.451 32 V N 0.528 120.355 119.914 -0.145 0.000 2.307 32 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 32 V C 1.935 177.916 176.094 -0.189 0.000 1.045 32 V CA 1.780 63.971 62.300 -0.183 0.000 1.024 32 V CB -0.520 31.179 31.823 -0.207 0.000 0.651 32 V HN 0.242 nan 8.190 nan 0.000 0.449 33 F N 1.908 121.603 119.950 -0.426 0.000 2.069 33 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 33 F C 2.149 177.860 175.800 -0.148 0.000 1.113 33 F CA 2.421 60.211 58.000 -0.350 0.000 1.214 33 F CB -0.729 37.992 39.000 -0.465 0.000 0.978 33 F HN 0.222 nan 8.300 nan 0.000 0.474 34 N N 0.141 118.734 118.700 -0.178 0.000 2.061 34 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 34 N C 1.444 176.817 175.510 -0.228 0.000 1.030 34 N CA 1.570 54.486 53.050 -0.223 0.000 0.856 34 N CB -0.331 38.131 38.487 -0.042 0.000 1.023 34 N HN 0.308 nan 8.380 nan 0.000 0.424 35 D N 0.304 120.606 120.400 -0.165 0.000 2.116 35 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 35 D C 2.060 178.274 176.300 -0.144 0.000 0.998 35 D CA 0.833 54.751 54.000 -0.137 0.000 0.836 35 D CB -0.514 40.210 40.800 -0.126 0.000 0.951 35 D HN 0.060 nan 8.370 nan 0.000 0.449 36 V N 0.931 120.742 119.914 -0.171 0.000 2.358 36 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 36 V C 2.571 178.558 176.094 -0.178 0.000 1.047 36 V CA 1.465 63.698 62.300 -0.111 0.000 1.035 36 V CB -0.415 31.364 31.823 -0.074 0.000 0.658 36 V HN 0.162 nan 8.190 nan 0.000 0.452 37 R N -0.106 120.183 120.500 -0.352 0.000 2.082 37 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 37 R C 2.375 178.565 176.300 -0.183 0.000 1.136 37 R CA 2.061 57.957 56.100 -0.340 0.000 0.935 37 R CB -0.513 29.452 30.300 -0.559 0.000 0.842 37 R HN 0.442 nan 8.270 nan 0.000 0.430 38 L N 0.874 121.998 121.223 -0.165 0.000 2.187 38 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 38 L C 2.252 179.081 176.870 -0.069 0.000 1.100 38 L CA 1.026 55.806 54.840 -0.099 0.000 0.765 38 L CB -0.020 41.987 42.059 -0.088 0.000 0.904 38 L HN 0.311 nan 8.230 nan 0.000 0.437 39 L N -1.912 119.270 121.223 -0.067 0.000 2.102 39 L HA -0.162 4.178 4.340 -0.000 0.000 0.202 39 L C 2.290 179.142 176.870 -0.030 0.000 1.076 39 L CA 0.411 55.230 54.840 -0.035 0.000 0.761 39 L CB -0.384 41.669 42.059 -0.009 0.000 0.921 39 L HN 0.210 nan 8.230 nan 0.000 0.444 40 L N 0.601 121.798 121.223 -0.043 0.000 2.046 40 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 40 L C 0.883 177.731 176.870 -0.036 0.000 1.077 40 L CA 1.371 56.186 54.840 -0.041 0.000 0.747 40 L CB -0.522 41.506 42.059 -0.052 0.000 0.896 40 L HN 0.469 nan 8.230 nan 0.000 0.432 41 N N 0.904 119.579 118.700 -0.043 0.000 2.746 41 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 41 N C -0.702 174.795 175.510 -0.022 0.000 1.055 41 N CA 0.874 53.904 53.050 -0.033 0.000 0.699 41 N CB -1.612 36.859 38.487 -0.027 0.000 0.919 41 N HN 0.613 nan 8.380 nan 0.000 0.548 42 N N 0.417 119.105 118.700 -0.019 0.000 2.926 42 N HA 0.116 4.856 4.740 -0.000 0.000 0.201 42 N C -0.462 175.055 175.510 0.010 0.000 1.419 42 N CA -0.269 52.778 53.050 -0.005 0.000 0.838 42 N CB 0.219 38.702 38.487 -0.007 0.000 1.534 42 N HN 0.118 nan 8.380 nan 0.000 0.569 43 D N -0.068 120.342 120.400 0.016 0.000 2.322 43 D HA -0.115 4.525 4.640 -0.000 0.000 0.210 43 D C 1.352 177.687 176.300 0.059 0.000 0.983 43 D CA 0.988 55.015 54.000 0.044 0.000 0.902 43 D CB 0.356 41.182 40.800 0.042 0.000 0.905 43 D HN 0.414 nan 8.370 nan 0.000 0.483 44 N N -0.304 118.421 118.700 0.041 0.000 2.207 44 N HA 0.020 4.760 4.740 -0.000 0.000 0.182 44 N C 1.804 177.343 175.510 0.048 0.000 1.020 44 N CA 0.308 53.384 53.050 0.043 0.000 0.858 44 N CB -0.217 38.286 38.487 0.027 0.000 0.991 44 N HN 0.207 nan 8.380 nan 0.000 0.427 45 L N 0.044 121.289 121.223 0.036 0.000 2.093 45 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 45 L C 2.072 178.977 176.870 0.058 0.000 1.085 45 L CA 0.539 55.399 54.840 0.032 0.000 0.755 45 L CB -0.263 41.800 42.059 0.008 0.000 0.904 45 L HN 0.158 nan 8.230 nan 0.000 0.435 46 L N 0.060 121.331 121.223 0.080 0.000 1.970 46 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 46 L C 2.754 179.767 176.870 0.238 0.000 1.071 46 L CA 1.832 56.762 54.840 0.149 0.000 0.751 46 L CB -0.470 41.695 42.059 0.176 0.000 0.889 46 L HN 0.113 nan 8.230 nan 0.000 0.432 47 R N -1.019 119.611 120.500 0.216 0.000 2.152 47 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 47 R C 1.953 178.371 176.300 0.197 0.000 1.117 47 R CA 1.589 57.826 56.100 0.227 0.000 0.981 47 R CB 0.017 30.400 30.300 0.139 0.000 0.870 47 R HN 0.541 nan 8.270 nan 0.000 0.451 48 E N -1.564 118.718 120.200 0.137 0.000 2.033 48 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 48 E C 1.706 178.365 176.600 0.099 0.000 0.960 48 E CA 0.747 57.209 56.400 0.104 0.000 0.842 48 E CB -0.255 29.483 29.700 0.063 0.000 0.816 48 E HN 0.404 nan 8.360 nan 0.000 0.468 49 G N -0.058 108.780 108.800 0.063 0.000 2.708 49 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.210 49 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.210 49 G C 0.971 175.884 174.900 0.022 0.000 1.141 49 G CA 0.766 45.883 45.100 0.029 0.000 0.788 49 G HN 0.289 nan 8.290 nan 0.000 0.531 50 A N -0.579 122.273 122.820 0.054 0.000 2.456 50 A HA 0.715 5.035 4.320 -0.000 0.000 0.237 50 A C 2.253 179.796 177.584 -0.069 0.000 1.217 50 A CA 1.135 53.129 52.037 -0.072 0.000 0.962 50 A CB 0.016 18.927 19.000 -0.149 0.000 1.079 50 A HN 0.446 nan 8.150 nan 0.000 0.536 51 A N -0.130 122.863 122.820 0.288 0.000 1.948 51 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 51 A C 1.869 179.652 177.584 0.331 0.000 1.177 51 A CA 2.241 54.578 52.037 0.499 0.000 0.636 51 A CB -0.848 18.351 19.000 0.332 0.000 0.815 51 A HN 0.720 nan 8.150 nan 0.000 0.449 52 H N -0.300 118.825 119.070 0.093 0.000 2.387 52 H HA 0.042 4.598 4.556 -0.000 0.000 0.299 52 H C 2.180 177.504 175.328 -0.006 0.000 1.090 52 H CA 1.747 57.817 56.048 0.036 0.000 1.332 52 H CB -0.161 29.607 29.762 0.009 0.000 1.386 52 H HN 0.427 nan 8.280 nan 0.000 0.516 53 A N -0.199 122.584 122.820 -0.061 0.000 1.898 53 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 53 A C 2.060 179.600 177.584 -0.075 0.000 1.181 53 A CA 1.299 53.258 52.037 -0.129 0.000 0.620 53 A CB -0.964 17.905 19.000 -0.219 0.000 0.819 53 A HN 0.426 nan 8.150 nan 0.000 0.442 54 F N 0.511 120.531 119.950 0.117 0.000 2.095 54 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 54 F C 2.808 178.555 175.800 -0.088 0.000 1.104 54 F CA 1.109 59.173 58.000 0.106 0.000 1.232 54 F CB -0.883 38.177 39.000 0.100 0.000 0.987 54 F HN 0.249 nan 8.300 nan 0.000 0.475 55 A N -0.555 122.178 122.820 -0.146 0.000 1.898 55 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 55 A C 2.232 179.661 177.584 -0.259 0.000 1.181 55 A CA 1.568 53.175 52.037 -0.715 0.000 0.620 55 A CB -0.938 17.649 19.000 -0.687 0.000 0.819 55 A HN 0.454 nan 8.150 nan 0.000 0.442 56 Q N -1.731 117.960 119.800 -0.181 0.000 2.096 56 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 56 Q C 1.930 177.946 176.000 0.025 0.000 0.982 56 Q CA 2.100 57.837 55.803 -0.108 0.000 0.850 56 Q CB -0.304 28.348 28.738 -0.143 0.000 0.901 56 Q HN 0.804 nan 8.270 nan 0.000 0.422 57 Y N 1.082 121.377 120.300 -0.009 0.000 2.145 57 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 57 Y C 1.681 177.605 175.900 0.040 0.000 1.145 57 Y CA 2.347 60.484 58.100 0.062 0.000 1.148 57 Y CB -0.293 38.271 38.460 0.174 0.000 0.981 57 Y HN 0.246 nan 8.280 nan 0.000 0.507 58 N N -0.410 118.421 118.700 0.218 0.000 2.166 58 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 58 N C 1.721 177.248 175.510 0.029 0.000 1.019 58 N CA 1.847 54.981 53.050 0.141 0.000 0.856 58 N CB -0.172 38.478 38.487 0.271 0.000 0.993 58 N HN 0.413 nan 8.380 nan 0.000 0.426 59 M N -0.059 119.557 119.600 0.027 0.000 2.200 59 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 59 M C 1.417 177.792 176.300 0.124 0.000 1.066 59 M CA 1.047 56.383 55.300 0.059 0.000 1.127 59 M CB -0.060 32.573 32.600 0.056 0.000 1.379 59 M HN 0.144 nan 8.290 nan 0.000 0.420 60 D N 0.130 120.530 120.400 0.000 0.000 2.144 60 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 60 D C 1.780 177.979 176.300 -0.167 0.000 0.984 60 D CA 1.114 55.063 54.000 -0.085 0.000 0.834 60 D CB 0.176 40.892 40.800 -0.140 0.000 0.955 60 D HN 0.337 nan 8.370 nan 0.000 0.465 61 Q N -0.418 119.277 119.800 -0.175 0.000 2.319 61 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 61 Q C -0.027 176.038 176.000 0.109 0.000 0.896 61 Q CA -0.229 55.468 55.803 -0.177 0.000 0.942 61 Q CB 0.388 28.907 28.738 -0.366 0.000 1.083 61 Q HN 0.221 nan 8.270 nan 0.000 0.510 62 F N 0.876 120.809 119.950 -0.029 0.000 3.027 62 F HA -0.205 4.322 4.527 -0.000 0.000 0.276 62 F C -0.131 175.709 175.800 0.067 0.000 0.967 62 F CA 0.584 58.606 58.000 0.037 0.000 0.929 62 F CB -2.797 36.259 39.000 0.094 0.000 0.873 62 F HN -0.196 nan 8.300 nan 0.000 0.787 63 T N 2.926 117.594 114.554 0.189 0.000 2.792 63 T HA 0.226 4.576 4.350 -0.000 0.000 0.286 63 T C -1.721 173.042 174.700 0.105 0.000 0.970 63 T CA -0.719 61.481 62.100 0.167 0.000 1.187 63 T CB 0.738 69.691 68.868 0.140 0.000 0.915 63 T HN 0.064 nan 8.240 nan 0.000 0.529 64 P HA 0.390 nan 4.420 nan 0.000 0.275 64 P C -0.728 176.555 177.300 -0.028 0.000 1.228 64 P CA -0.438 62.675 63.100 0.022 0.000 0.786 64 P CB 1.052 32.793 31.700 0.069 0.000 0.927 65 V N 2.267 122.093 119.914 -0.146 0.000 2.808 65 V HA 0.361 4.481 4.120 -0.000 0.000 0.308 65 V C -0.646 175.326 176.094 -0.204 0.000 1.099 65 V CA -1.038 61.209 62.300 -0.089 0.000 0.920 65 V CB 2.350 34.214 31.823 0.068 0.000 1.014 65 V HN 0.394 nan 8.190 nan 0.000 0.425 66 K N 5.516 125.828 120.400 -0.147 0.000 2.276 66 K HA 0.562 4.882 4.320 -0.000 0.000 0.283 66 K C -0.817 175.695 176.600 -0.147 0.000 1.044 66 K CA 0.100 56.297 56.287 -0.150 0.000 0.944 66 K CB 0.658 33.107 32.500 -0.085 0.000 1.012 66 K HN 0.624 nan 8.250 nan 0.000 0.472 67 I N 3.068 123.545 120.570 -0.154 0.000 2.412 67 I HA 0.190 4.360 4.170 -0.000 0.000 0.296 67 I C 0.389 176.532 176.117 0.044 0.000 0.987 67 I CA -0.873 60.363 61.300 -0.107 0.000 1.180 67 I CB 1.720 39.591 38.000 -0.216 0.000 1.340 67 I HN 0.619 nan 8.210 nan 0.000 0.455 68 E N 4.272 124.495 120.200 0.038 0.000 2.366 68 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 68 E C 0.967 177.542 176.600 -0.042 0.000 1.015 68 E CA 0.877 57.281 56.400 0.006 0.000 0.906 68 E CB 0.491 30.188 29.700 -0.005 0.000 0.979 68 E HN 0.913 nan 8.360 nan 0.000 0.443 69 G N 3.594 112.333 108.800 -0.102 0.000 2.179 69 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 69 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 69 G C -0.628 174.058 174.900 -0.357 0.000 0.977 69 G CA 0.308 45.262 45.100 -0.243 0.000 0.641 69 G HN 0.508 nan 8.290 nan 0.000 0.533 70 Y N 1.579 121.851 120.300 -0.047 0.000 2.409 70 Y HA 0.545 5.095 4.550 -0.000 0.000 0.343 70 Y C -0.263 175.606 175.900 -0.053 0.000 0.973 70 Y CA -1.155 56.915 58.100 -0.050 0.000 1.064 70 Y CB 1.785 40.204 38.460 -0.069 0.000 1.207 70 Y HN 0.252 nan 8.280 nan 0.000 0.452 71 D N 1.832 122.316 120.400 0.140 0.000 2.629 71 D HA 0.330 4.970 4.640 -0.000 0.000 0.250 71 D C -0.994 175.352 176.300 0.077 0.000 1.126 71 D CA -0.465 53.582 54.000 0.078 0.000 0.852 71 D CB 2.787 43.620 40.800 0.055 0.000 1.335 71 D HN 0.368 nan 8.370 nan 0.000 0.518 72 D N 0.539 120.970 120.400 0.051 0.000 2.658 72 D HA 0.202 4.842 4.640 -0.000 0.000 0.243 72 D C 0.341 176.588 176.300 -0.088 0.000 1.159 72 D CA -0.391 53.621 54.000 0.019 0.000 1.084 72 D CB 1.042 41.906 40.800 0.107 0.000 1.227 72 D HN 0.339 nan 8.370 nan 0.000 0.636 73 Q N -0.047 119.601 119.800 -0.252 0.000 2.535 73 Q HA 0.380 4.720 4.340 -0.000 0.000 0.228 73 Q C -0.513 175.309 176.000 -0.296 0.000 1.062 73 Q CA -0.132 55.424 55.803 -0.411 0.000 0.967 73 Q CB 1.288 29.515 28.738 -0.852 0.000 1.273 73 Q HN 0.132 nan 8.270 nan 0.000 0.554 74 V N 1.217 120.968 119.914 -0.272 0.000 2.914 74 V HA 0.489 4.609 4.120 -0.000 0.000 0.314 74 V C -1.315 174.705 176.094 -0.124 0.000 1.084 74 V CA -0.855 61.348 62.300 -0.161 0.000 0.963 74 V CB 1.888 33.635 31.823 -0.126 0.000 1.025 74 V HN 0.574 nan 8.190 nan 0.000 0.432 75 L N 5.300 126.487 121.223 -0.061 0.000 2.307 75 L HA 0.523 4.863 4.340 -0.000 0.000 0.282 75 L C -0.453 176.366 176.870 -0.085 0.000 1.051 75 L CA -0.761 54.045 54.840 -0.058 0.000 0.804 75 L CB 1.463 43.483 42.059 -0.066 0.000 1.197 75 L HN 0.411 nan 8.230 nan 0.000 0.431 76 I N 2.757 123.200 120.570 -0.210 0.000 2.294 76 I HA 0.164 4.334 4.170 -0.000 0.000 0.295 76 I C 0.694 176.701 176.117 -0.185 0.000 1.098 76 I CA 0.254 61.300 61.300 -0.423 0.000 1.277 76 I CB 0.181 37.696 38.000 -0.809 0.000 1.434 76 I HN 0.685 nan 8.210 nan 0.000 0.498 77 T N 1.806 116.321 114.554 -0.065 0.000 2.883 77 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 77 T C 0.959 175.650 174.700 -0.016 0.000 1.041 77 T CA -0.712 61.336 62.100 -0.086 0.000 1.007 77 T CB 1.793 70.520 68.868 -0.236 0.000 1.220 77 T HN 0.611 nan 8.240 nan 0.000 0.552 78 E N -0.488 119.584 120.200 -0.214 0.000 2.427 78 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 78 E C 1.026 177.412 176.600 -0.357 0.000 1.028 78 E CA 0.768 57.026 56.400 -0.237 0.000 0.864 78 E CB -0.558 28.974 29.700 -0.280 0.000 0.813 78 E HN 0.873 nan 8.360 nan 0.000 0.514 79 H N -0.141 118.738 119.070 -0.319 0.000 2.551 79 H HA 0.188 4.744 4.556 -0.000 0.000 0.266 79 H C 1.885 176.790 175.328 -0.706 0.000 0.964 79 H CA 0.516 56.186 56.048 -0.631 0.000 1.180 79 H CB 0.699 29.828 29.762 -1.055 0.000 1.408 79 H HN 0.311 nan 8.280 nan 0.000 0.563 80 G N -0.429 108.219 108.800 -0.253 0.000 3.020 80 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 80 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 80 G C 0.010 174.851 174.900 -0.099 0.000 1.144 80 G CA -0.253 44.907 45.100 0.100 0.000 0.760 80 G HN 0.174 nan 8.290 nan 0.000 0.548 81 D N 0.670 120.901 120.400 -0.281 0.000 2.417 81 D HA 0.162 4.802 4.640 -0.000 0.000 0.250 81 D C 0.907 176.928 176.300 -0.466 0.000 1.166 81 D CA 0.064 53.632 54.000 -0.720 0.000 0.881 81 D CB 0.828 41.392 40.800 -0.393 0.000 1.164 81 D HN 0.064 nan 8.370 nan 0.000 0.467 82 L N 3.197 124.105 121.223 -0.525 0.000 3.014 82 L HA 0.366 4.706 4.340 -0.000 0.000 0.263 82 L C 1.390 178.127 176.870 -0.222 0.000 1.207 82 L CA -0.197 54.468 54.840 -0.291 0.000 1.017 82 L CB -0.145 41.767 42.059 -0.246 0.000 1.360 82 L HN 0.684 nan 8.230 nan 0.000 0.560 83 G N 1.031 109.691 108.800 -0.234 0.000 2.601 83 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.252 83 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.252 83 G C 0.516 175.334 174.900 -0.136 0.000 1.294 83 G CA -0.036 44.979 45.100 -0.143 0.000 0.912 83 G HN 0.413 nan 8.290 nan 0.000 0.574 84 N N -1.065 117.596 118.700 -0.065 0.000 3.721 84 N HA -0.277 4.463 4.740 -0.000 0.000 0.208 84 N C 1.630 177.140 175.510 -0.002 0.000 0.203 84 N CA 3.962 56.991 53.050 -0.035 0.000 2.712 84 N CB -1.417 37.041 38.487 -0.049 0.000 1.282 84 N HN 2.722 nan 8.380 nan 0.000 0.366 85 G N 0.495 109.280 108.800 -0.025 0.000 3.977 85 G HA2 0.142 4.102 3.960 -0.000 0.000 0.224 85 G HA3 0.142 4.102 3.960 -0.000 0.000 0.224 85 G C -0.539 174.389 174.900 0.047 0.000 0.978 85 G CA -0.241 44.904 45.100 0.075 0.000 1.222 85 G HN 0.455 nan 8.290 nan 0.000 0.696 86 R N -0.337 120.064 120.500 -0.164 0.000 2.637 86 R HA 0.795 5.135 4.340 -0.000 0.000 0.291 86 R C -1.294 174.666 176.300 -0.566 0.000 0.963 86 R CA -0.659 55.301 56.100 -0.234 0.000 0.901 86 R CB 1.706 31.898 30.300 -0.179 0.000 1.160 86 R HN 0.073 nan 8.270 nan 0.000 0.457 87 F N 1.336 120.877 119.950 -0.683 0.000 2.576 87 F HA 0.374 4.901 4.527 -0.000 0.000 0.313 87 F C -0.431 174.963 175.800 -0.676 0.000 1.078 87 F CA -1.209 56.374 58.000 -0.695 0.000 0.921 87 F CB 1.707 40.248 39.000 -0.765 0.000 1.232 87 F HN 0.219 nan 8.300 nan 0.000 0.459 88 L N 2.636 123.841 121.223 -0.029 0.000 2.312 88 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 88 L C -0.590 176.434 176.870 0.257 0.000 1.070 88 L CA -0.067 54.834 54.840 0.101 0.000 0.805 88 L CB 0.945 43.080 42.059 0.127 0.000 1.174 88 L HN 0.519 nan 8.230 nan 0.000 0.434 89 D N 6.569 127.108 120.400 0.230 0.000 2.477 89 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 89 D C -1.966 174.338 176.300 0.007 0.000 1.102 89 D CA -2.042 52.031 54.000 0.122 0.000 0.901 89 D CB 1.538 42.374 40.800 0.061 0.000 1.026 89 D HN 0.413 nan 8.370 nan 0.000 0.515 90 P HA -0.126 nan 4.420 nan 0.000 0.222 90 P C 1.410 178.680 177.300 -0.049 0.000 1.147 90 P CA 0.486 63.563 63.100 -0.039 0.000 0.790 90 P CB 0.583 32.225 31.700 -0.096 0.000 0.780 91 R N 0.377 120.832 120.500 -0.075 0.000 2.057 91 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 91 R C 1.796 178.067 176.300 -0.048 0.000 1.136 91 R CA 1.300 57.367 56.100 -0.055 0.000 0.952 91 R CB -0.294 29.972 30.300 -0.056 0.000 0.848 91 R HN 0.107 nan 8.270 nan 0.000 0.430 92 N N 0.959 119.602 118.700 -0.096 0.000 2.412 92 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 92 N C -0.438 175.034 175.510 -0.064 0.000 1.101 92 N CA 0.383 53.362 53.050 -0.118 0.000 0.881 92 N CB 0.407 38.668 38.487 -0.376 0.000 0.969 92 N HN 0.114 nan 8.380 nan 0.000 0.459 93 K N 0.685 121.064 120.400 -0.035 0.000 3.257 93 K HA -0.167 4.153 4.320 -0.000 0.000 0.270 93 K C -0.468 176.138 176.600 0.009 0.000 0.984 93 K CA 0.420 56.709 56.287 0.003 0.000 0.739 93 K CB -1.855 30.655 32.500 0.018 0.000 1.351 93 K HN 0.487 nan 8.250 nan 0.000 0.463 94 I N -4.358 116.213 120.570 0.002 0.000 2.828 94 I HA 0.629 4.799 4.170 -0.000 0.000 0.302 94 I C -0.194 175.990 176.117 0.112 0.000 1.101 94 I CA -0.906 60.417 61.300 0.038 0.000 1.031 94 I CB 2.463 40.453 38.000 -0.015 0.000 1.231 94 I HN -0.014 nan 8.210 nan 0.000 0.427 95 S N 3.320 119.090 115.700 0.116 0.000 2.593 95 S HA 0.887 5.357 4.470 -0.000 0.000 0.297 95 S C -0.848 173.882 174.600 0.217 0.000 1.112 95 S CA -0.474 57.781 58.200 0.091 0.000 1.043 95 S CB 0.962 64.172 63.200 0.017 0.000 1.054 95 S HN 0.670 nan 8.310 nan 0.000 0.516 96 F N 0.617 120.613 119.950 0.077 0.000 2.668 96 F HA 0.629 5.156 4.527 -0.000 0.000 0.309 96 F C -0.818 175.071 175.800 0.148 0.000 1.117 96 F CA -1.184 56.875 58.000 0.099 0.000 0.951 96 F CB 1.075 40.131 39.000 0.093 0.000 1.323 96 F HN 0.470 nan 8.300 nan 0.000 0.451 97 K N 1.424 121.994 120.400 0.283 0.000 2.118 97 K HA 0.586 4.906 4.320 -0.000 0.000 0.264 97 K C -2.092 174.746 176.600 0.397 0.000 1.000 97 K CA -0.626 55.791 56.287 0.216 0.000 0.929 97 K CB 1.353 33.933 32.500 0.133 0.000 1.021 97 K HN 0.737 nan 8.250 nan 0.000 0.463 98 F N 1.933 121.934 119.950 0.085 0.000 2.573 98 F HA 0.187 4.714 4.527 -0.000 0.000 0.316 98 F C -1.007 174.694 175.800 -0.165 0.000 1.148 98 F CA -1.012 56.985 58.000 -0.005 0.000 0.940 98 F CB 1.558 40.516 39.000 -0.070 0.000 1.214 98 F HN 0.414 nan 8.300 nan 0.000 0.448 99 D N 4.375 124.351 120.400 -0.707 0.000 2.359 99 D HA 0.159 4.799 4.640 -0.000 0.000 0.230 99 D C 1.005 176.815 176.300 -0.817 0.000 1.118 99 D CA 0.117 53.776 54.000 -0.569 0.000 0.844 99 D CB 0.551 41.122 40.800 -0.381 0.000 1.059 99 D HN 0.609 nan 8.370 nan 0.000 0.493 100 H N 3.458 122.355 119.070 -0.289 0.000 2.491 100 H HA -0.038 4.518 4.556 -0.000 0.000 0.290 100 H C 1.514 176.666 175.328 -0.295 0.000 1.050 100 H CA 0.566 56.533 56.048 -0.135 0.000 1.309 100 H CB 0.785 30.613 29.762 0.111 0.000 1.392 100 H HN 0.445 nan 8.280 nan 0.000 0.554 101 L N 0.571 121.619 121.223 -0.291 0.000 2.209 101 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 101 L C 1.671 178.359 176.870 -0.304 0.000 1.094 101 L CA 1.044 55.653 54.840 -0.385 0.000 0.790 101 L CB -0.100 41.650 42.059 -0.515 0.000 0.932 101 L HN 0.325 nan 8.230 nan 0.000 0.447 102 R N -0.465 119.851 120.500 -0.307 0.000 2.577 102 R HA 0.134 4.474 4.340 -0.000 0.000 0.344 102 R C -0.226 175.910 176.300 -0.273 0.000 1.037 102 R CA -0.390 55.567 56.100 -0.239 0.000 1.102 102 R CB 0.328 30.515 30.300 -0.189 0.000 1.313 102 R HN -0.045 nan 8.270 nan 0.000 0.561 103 K N 1.405 121.566 120.400 -0.399 0.000 3.077 103 K HA -0.172 4.148 4.320 -0.000 0.000 0.264 103 K C -0.951 175.418 176.600 -0.384 0.000 1.008 103 K CA 1.049 57.110 56.287 -0.377 0.000 0.740 103 K CB -1.494 30.970 32.500 -0.061 0.000 1.273 103 K HN 0.585 nan 8.250 nan 0.000 0.477 104 E N -0.007 119.834 120.200 -0.598 0.000 2.158 104 E HA 0.467 4.816 4.350 -0.000 0.000 0.271 104 E C -0.471 175.997 176.600 -0.221 0.000 0.911 104 E CA -0.442 55.772 56.400 -0.309 0.000 0.767 104 E CB 1.642 31.208 29.700 -0.224 0.000 1.120 104 E HN 0.324 nan 8.360 nan 0.000 0.405 105 A N 2.737 125.557 122.820 0.000 0.000 2.444 105 A HA 0.369 4.689 4.320 -0.000 0.000 0.332 105 A C 0.018 177.662 177.584 0.101 0.000 1.430 105 A CA -0.570 51.562 52.037 0.158 0.000 0.975 105 A CB 0.139 19.152 19.000 0.021 0.000 1.147 105 A HN 0.510 nan 8.150 nan 0.000 0.524 106 S N 1.408 117.195 115.700 0.145 0.000 2.638 106 S HA 0.667 5.137 4.470 -0.000 0.000 0.298 106 S C -0.287 174.413 174.600 0.167 0.000 1.111 106 S CA -0.174 58.092 58.200 0.109 0.000 1.027 106 S CB 1.400 64.634 63.200 0.057 0.000 1.064 106 S HN 0.827 nan 8.310 nan 0.000 0.525 107 D N 0.768 121.244 120.400 0.128 0.000 2.823 107 D HA -0.070 4.570 4.640 -0.000 0.000 0.248 107 D C -2.715 173.688 176.300 0.172 0.000 1.076 107 D CA -0.111 53.966 54.000 0.130 0.000 0.760 107 D CB -0.861 40.007 40.800 0.113 0.000 1.065 107 D HN 0.478 nan 8.370 nan 0.000 0.432 108 P HA 0.178 nan 4.420 nan 0.000 0.261 108 P C -0.453 176.945 177.300 0.164 0.000 1.203 108 P CA 0.410 63.634 63.100 0.206 0.000 0.767 108 P CB 0.782 32.636 31.700 0.256 0.000 0.785 109 Q N 5.192 125.083 119.800 0.153 0.000 2.337 109 Q HA 0.399 4.739 4.340 -0.000 0.000 0.264 109 Q C -2.593 173.463 176.000 0.093 0.000 1.007 109 Q CA -2.352 53.516 55.803 0.108 0.000 0.727 109 Q CB 1.236 30.026 28.738 0.087 0.000 1.256 109 Q HN 0.248 nan 8.270 nan 0.000 0.467 110 P HA -0.075 nan 4.420 nan 0.000 0.261 110 P C -0.928 176.404 177.300 0.053 0.000 1.165 110 P CA 0.454 63.596 63.100 0.071 0.000 0.759 110 P CB 0.568 32.307 31.700 0.066 0.000 0.772 111 E N 1.901 122.128 120.200 0.045 0.000 2.317 111 E HA 0.348 4.698 4.350 -0.000 0.000 0.270 111 E C -1.572 175.047 176.600 0.032 0.000 0.885 111 E CA -0.715 55.706 56.400 0.036 0.000 0.760 111 E CB 1.111 30.832 29.700 0.036 0.000 1.227 111 E HN 0.146 nan 8.360 nan 0.000 0.434 112 D N 1.889 122.306 120.400 0.027 0.000 2.317 112 D HA 0.269 4.908 4.640 -0.000 0.000 0.234 112 D C -0.978 175.340 176.300 0.029 0.000 1.112 112 D CA -0.272 53.744 54.000 0.027 0.000 0.840 112 D CB 0.853 41.667 40.800 0.023 0.000 1.078 112 D HN 0.411 nan 8.370 nan 0.000 0.486 113 T N 0.845 115.418 114.554 0.033 0.000 2.856 113 T HA 0.288 4.638 4.350 -0.000 0.000 0.292 113 T C 0.375 175.098 174.700 0.037 0.000 0.980 113 T CA -1.031 61.092 62.100 0.039 0.000 1.091 113 T CB 0.794 69.689 68.868 0.044 0.000 0.936 113 T HN 0.435 nan 8.240 nan 0.000 0.503 114 E N 2.162 122.385 120.200 0.039 0.000 2.175 114 E HA 0.088 4.438 4.350 -0.000 0.000 0.247 114 E C 0.341 176.967 176.600 0.044 0.000 1.259 114 E CA -0.298 56.123 56.400 0.036 0.000 0.969 114 E CB -0.190 29.529 29.700 0.033 0.000 1.051 114 E HN 0.476 nan 8.360 nan 0.000 0.448 115 S N 2.797 118.522 115.700 0.042 0.000 2.693 115 S HA -0.133 4.337 4.470 -0.000 0.000 0.243 115 S C 1.622 176.257 174.600 0.058 0.000 0.973 115 S CA 0.521 58.750 58.200 0.048 0.000 0.969 115 S CB -0.169 63.055 63.200 0.040 0.000 0.771 115 S HN 0.712 nan 8.310 nan 0.000 0.542 116 A N 1.253 124.105 122.820 0.053 0.000 1.877 116 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 116 A C 1.853 179.484 177.584 0.080 0.000 1.186 116 A CA 1.146 53.216 52.037 0.054 0.000 0.620 116 A CB -0.277 18.743 19.000 0.034 0.000 0.822 116 A HN 0.539 nan 8.150 nan 0.000 0.443 117 L N -1.527 119.748 121.223 0.087 0.000 2.638 117 L HA 0.068 4.408 4.340 -0.000 0.000 0.232 117 L C 2.158 179.135 176.870 0.177 0.000 1.099 117 L CA 0.270 55.190 54.840 0.134 0.000 0.883 117 L CB -0.089 42.023 42.059 0.087 0.000 1.136 117 L HN 0.454 nan 8.230 nan 0.000 0.492 118 K N 0.800 121.272 120.400 0.120 0.000 2.117 118 K HA -0.352 3.968 4.320 -0.000 0.000 0.215 118 K C 1.900 178.561 176.600 0.102 0.000 1.053 118 K CA 2.191 58.536 56.287 0.096 0.000 0.935 118 K CB -0.072 32.467 32.500 0.066 0.000 0.719 118 K HN 0.367 nan 8.250 nan 0.000 0.460 119 Q N -0.994 118.873 119.800 0.111 0.000 2.079 119 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 119 Q C 1.990 178.007 176.000 0.030 0.000 0.974 119 Q CA 1.847 57.679 55.803 0.048 0.000 0.840 119 Q CB -0.163 28.584 28.738 0.015 0.000 0.898 119 Q HN 0.467 nan 8.270 nan 0.000 0.430 120 W N 0.676 121.965 121.300 -0.017 0.000 2.355 120 W HA -0.118 4.542 4.660 -0.000 0.000 0.309 120 W C 2.529 179.038 176.519 -0.016 0.000 1.206 120 W CA 1.045 58.372 57.345 -0.030 0.000 1.284 120 W CB -0.242 29.212 29.460 -0.010 0.000 1.145 120 W HN 0.128 nan 8.180 nan 0.000 0.502 121 R N 0.522 121.174 120.500 0.253 0.000 2.091 121 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 121 R C 1.491 177.843 176.300 0.086 0.000 1.136 121 R CA 2.045 58.242 56.100 0.160 0.000 0.959 121 R CB -0.609 29.768 30.300 0.127 0.000 0.856 121 R HN 0.117 nan 8.270 nan 0.000 0.437 122 D N 0.001 120.433 120.400 0.054 0.000 2.144 122 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 122 D C 1.619 177.914 176.300 -0.008 0.000 0.978 122 D CA 1.386 55.395 54.000 0.015 0.000 0.833 122 D CB -0.171 40.630 40.800 0.002 0.000 0.961 122 D HN 0.317 nan 8.370 nan 0.000 0.470 123 A N 0.002 122.799 122.820 -0.038 0.000 2.014 123 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 123 A C 2.396 179.945 177.584 -0.057 0.000 1.163 123 A CA 0.790 52.775 52.037 -0.087 0.000 0.652 123 A CB -0.574 18.310 19.000 -0.194 0.000 0.808 123 A HN 0.302 nan 8.150 nan 0.000 0.449 124 C N -1.234 118.066 119.300 0.000 0.000 2.675 124 C HA -0.018 4.442 4.460 -0.000 0.000 0.285 124 C C 2.413 177.432 174.990 0.048 0.000 1.282 124 C CA 1.001 60.041 59.018 0.038 0.000 1.708 124 C CB -1.049 26.763 27.740 0.120 0.000 2.134 124 C HN 0.737 nan 8.230 nan 0.000 0.494 125 D N 0.595 121.027 120.400 0.054 0.000 2.244 125 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 125 D C 2.207 178.529 176.300 0.036 0.000 1.006 125 D CA 1.898 55.922 54.000 0.040 0.000 0.888 125 D CB -0.125 40.685 40.800 0.017 0.000 0.912 125 D HN 0.426 nan 8.370 nan 0.000 0.452 126 S N -1.556 114.157 115.700 0.021 0.000 2.348 126 S HA 0.037 4.507 4.470 -0.000 0.000 0.219 126 S C 1.976 176.592 174.600 0.027 0.000 1.033 126 S CA 1.213 59.422 58.200 0.015 0.000 0.974 126 S CB -0.365 62.830 63.200 -0.008 0.000 0.868 126 S HN 0.362 nan 8.310 nan 0.000 0.459 127 A N 0.756 123.587 122.820 0.018 0.000 2.016 127 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 127 A C 2.055 179.687 177.584 0.081 0.000 1.162 127 A CA 1.041 53.094 52.037 0.027 0.000 0.662 127 A CB -0.587 18.402 19.000 -0.018 0.000 0.812 127 A HN 0.533 nan 8.150 nan 0.000 0.450 128 L N -0.547 120.731 121.223 0.093 0.000 2.109 128 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 128 L C 2.399 179.390 176.870 0.201 0.000 1.086 128 L CA 1.425 56.365 54.840 0.166 0.000 0.760 128 L CB -0.407 41.739 42.059 0.145 0.000 0.910 128 L HN 0.307 nan 8.230 nan 0.000 0.437 129 R N -0.608 119.968 120.500 0.126 0.000 2.096 129 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 129 R C 2.174 178.536 176.300 0.104 0.000 1.139 129 R CA 1.644 57.806 56.100 0.102 0.000 0.952 129 R CB -0.582 29.759 30.300 0.068 0.000 0.854 129 R HN 0.542 nan 8.270 nan 0.000 0.436 130 A N -0.108 122.775 122.820 0.106 0.000 1.902 130 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 130 A C 1.966 179.636 177.584 0.144 0.000 1.181 130 A CA 1.339 53.433 52.037 0.095 0.000 0.623 130 A CB -0.731 18.316 19.000 0.079 0.000 0.818 130 A HN 0.553 nan 8.150 nan 0.000 0.443 131 Y N 0.521 120.875 120.300 0.089 0.000 2.163 131 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 131 Y C 2.284 178.323 175.900 0.231 0.000 1.136 131 Y CA 1.876 60.074 58.100 0.164 0.000 1.147 131 Y CB -0.504 38.036 38.460 0.132 0.000 0.987 131 Y HN 0.042 nan 8.280 nan 0.000 0.509 132 V N 0.811 120.799 119.914 0.124 0.000 2.287 132 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 132 V C 2.388 178.493 176.094 0.017 0.000 1.053 132 V CA 2.423 64.777 62.300 0.090 0.000 1.027 132 V CB -0.731 31.143 31.823 0.085 0.000 0.646 132 V HN 0.267 nan 8.190 nan 0.000 0.447 133 K N -0.005 120.391 120.400 -0.007 0.000 2.113 133 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 133 K C 1.703 178.228 176.600 -0.126 0.000 1.047 133 K CA 1.854 58.108 56.287 -0.054 0.000 0.928 133 K CB -0.368 32.116 32.500 -0.027 0.000 0.716 133 K HN 0.467 nan 8.250 nan 0.000 0.446 134 D N -1.524 118.773 120.400 -0.172 0.000 2.234 134 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 134 D C 1.100 177.021 176.300 -0.632 0.000 0.962 134 D CA 1.026 54.804 54.000 -0.369 0.000 0.855 134 D CB 0.259 40.837 40.800 -0.369 0.000 0.951 134 D HN 0.361 nan 8.370 nan 0.000 0.500 135 H N -2.379 116.455 119.070 -0.394 0.000 3.360 135 H HA 0.134 4.690 4.556 -0.000 0.000 0.262 135 H C -0.364 174.504 175.328 -0.767 0.000 1.149 135 H CA 0.024 55.707 56.048 -0.609 0.000 1.181 135 H CB 0.868 30.104 29.762 -0.876 0.000 1.564 135 H HN 0.093 nan 8.280 nan 0.000 0.565 136 Y N 1.435 121.574 120.300 -0.269 0.000 2.447 136 Y HA 0.252 4.801 4.550 -0.000 0.000 0.325 136 Y C -1.728 174.019 175.900 -0.254 0.000 0.976 136 Y CA -2.227 55.707 58.100 -0.277 0.000 1.280 136 Y CB 1.483 39.770 38.460 -0.288 0.000 1.104 136 Y HN -0.041 nan 8.280 nan 0.000 0.486 137 P HA -0.217 nan 4.420 nan 0.000 0.214 137 P C 0.504 177.699 177.300 -0.176 0.000 1.169 137 P CA 1.613 64.634 63.100 -0.132 0.000 0.908 137 P CB 0.353 31.989 31.700 -0.107 0.000 0.791 138 N N -0.504 118.064 118.700 -0.220 0.000 2.908 138 N HA 0.270 5.010 4.740 -0.000 0.000 0.316 138 N C -0.406 174.733 175.510 -0.618 0.000 1.619 138 N CA -0.292 52.519 53.050 -0.398 0.000 1.045 138 N CB -0.435 37.836 38.487 -0.361 0.000 1.357 138 N HN -0.071 nan 8.380 nan 0.000 0.501 139 G N 0.232 108.713 108.800 -0.532 0.000 2.400 139 G HA2 0.546 4.505 3.960 -0.000 0.000 0.301 139 G HA3 0.546 4.505 3.960 -0.000 0.000 0.301 139 G C -0.993 173.460 174.900 -0.744 0.000 1.154 139 G CA -0.186 44.613 45.100 -0.502 0.000 0.852 139 G HN 0.199 nan 8.290 nan 0.000 0.511 140 F N 0.036 119.951 119.950 -0.058 0.000 2.576 140 F HA 0.607 5.134 4.527 -0.000 0.000 0.313 140 F C 0.467 176.261 175.800 -0.010 0.000 1.078 140 F CA -1.267 56.719 58.000 -0.023 0.000 0.921 140 F CB 2.016 41.014 39.000 -0.003 0.000 1.232 140 F HN 0.740 nan 8.300 nan 0.000 0.459 141 C N -0.538 118.883 119.300 0.202 0.000 2.994 141 C HA 0.959 5.419 4.460 -0.000 0.000 0.305 141 C C -0.865 174.156 174.990 0.052 0.000 1.251 141 C CA -0.591 58.501 59.018 0.123 0.000 1.478 141 C CB 1.382 29.192 27.740 0.118 0.000 1.922 141 C HN 0.868 nan 8.230 nan 0.000 0.472 142 T N 1.999 116.548 114.554 -0.008 0.000 2.921 142 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 142 T C -0.781 173.797 174.700 -0.204 0.000 1.013 142 T CA -0.345 61.658 62.100 -0.162 0.000 0.990 142 T CB 1.609 70.323 68.868 -0.257 0.000 1.023 142 T HN 0.792 nan 8.240 nan 0.000 0.447 143 V N 4.099 123.876 119.914 -0.228 0.000 2.384 143 V HA 0.477 4.597 4.120 -0.000 0.000 0.287 143 V C -1.063 174.896 176.094 -0.224 0.000 1.020 143 V CA -0.933 61.299 62.300 -0.114 0.000 0.850 143 V CB 0.550 32.393 31.823 0.033 0.000 0.987 143 V HN 0.800 nan 8.190 nan 0.000 0.436 144 Y N 1.859 122.195 120.300 0.059 0.000 2.419 144 Y HA 0.730 5.280 4.550 -0.000 0.000 0.328 144 Y C 0.867 176.798 175.900 0.051 0.000 1.162 144 Y CA -0.603 57.522 58.100 0.041 0.000 1.174 144 Y CB 1.886 40.351 38.460 0.008 0.000 1.228 144 Y HN 0.680 nan 8.280 nan 0.000 0.473 145 G N 2.276 111.200 108.800 0.206 0.000 2.728 145 G HA2 0.621 4.581 3.960 -0.000 0.000 0.296 145 G HA3 0.621 4.581 3.960 -0.000 0.000 0.296 145 G C -1.489 173.474 174.900 0.105 0.000 1.401 145 G CA -0.917 44.266 45.100 0.139 0.000 1.007 145 G HN 0.636 nan 8.290 nan 0.000 0.527 146 K N -0.180 120.260 120.400 0.067 0.000 2.536 146 K HA 0.733 5.053 4.320 -0.000 0.000 0.269 146 K C -0.894 175.712 176.600 0.011 0.000 0.965 146 K CA -0.929 55.380 56.287 0.038 0.000 0.860 146 K CB 1.876 34.395 32.500 0.032 0.000 1.423 146 K HN 0.263 nan 8.250 nan 0.000 0.438 147 S N 1.851 117.553 115.700 0.005 0.000 2.465 147 S HA 0.441 4.911 4.470 -0.000 0.000 0.279 147 S C -0.408 174.188 174.600 -0.007 0.000 1.201 147 S CA -0.729 57.468 58.200 -0.005 0.000 1.053 147 S CB -0.193 63.004 63.200 -0.005 0.000 0.953 147 S HN 0.515 nan 8.310 nan 0.000 0.488 148 I N 4.105 124.668 120.570 -0.012 0.000 2.410 148 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 148 I C -0.753 175.357 176.117 -0.012 0.000 1.009 148 I CA -0.539 60.754 61.300 -0.011 0.000 1.111 148 I CB 1.488 39.481 38.000 -0.012 0.000 1.262 148 I HN 0.629 nan 8.210 nan 0.000 0.443 149 D N 5.359 125.753 120.400 -0.010 0.000 2.697 149 D HA -0.184 4.456 4.640 -0.000 0.000 0.238 149 D C 1.128 177.422 176.300 -0.010 0.000 1.152 149 D CA 1.640 55.634 54.000 -0.010 0.000 0.666 149 D CB -1.168 39.626 40.800 -0.010 0.000 1.037 149 D HN 1.088 nan 8.370 nan 0.000 0.423 150 G N -0.735 108.059 108.800 -0.010 0.000 2.189 150 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.267 150 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.267 150 G C 0.218 175.108 174.900 -0.016 0.000 0.975 150 G CA 0.715 45.808 45.100 -0.011 0.000 0.644 150 G HN 0.556 nan 8.290 nan 0.000 0.537 151 Q N 0.224 120.013 119.800 -0.018 0.000 2.293 151 Q HA 0.428 4.768 4.340 -0.000 0.000 0.261 151 Q C -0.282 175.698 176.000 -0.033 0.000 0.960 151 Q CA -0.764 55.023 55.803 -0.026 0.000 0.882 151 Q CB 1.099 29.823 28.738 -0.023 0.000 1.275 151 Q HN 0.239 nan 8.270 nan 0.000 0.445 152 Q N 2.087 121.855 119.800 -0.053 0.000 2.281 152 Q HA 0.150 4.490 4.340 -0.000 0.000 0.267 152 Q C -0.571 175.396 176.000 -0.055 0.000 1.053 152 Q CA 0.467 56.229 55.803 -0.068 0.000 0.905 152 Q CB 0.637 29.297 28.738 -0.130 0.000 1.195 152 Q HN 0.493 nan 8.270 nan 0.000 0.398 153 T N 3.269 117.811 114.554 -0.019 0.000 2.823 153 T HA 0.606 4.956 4.350 -0.000 0.000 0.279 153 T C 0.346 175.082 174.700 0.061 0.000 0.998 153 T CA -0.508 61.600 62.100 0.013 0.000 0.994 153 T CB 1.138 70.001 68.868 -0.008 0.000 0.960 153 T HN 0.367 nan 8.240 nan 0.000 0.448 154 I N 3.524 124.183 120.570 0.148 0.000 2.362 154 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 154 I C -0.604 175.670 176.117 0.262 0.000 0.994 154 I CA -0.777 60.663 61.300 0.234 0.000 1.158 154 I CB 1.284 39.482 38.000 0.331 0.000 1.315 154 I HN 0.492 nan 8.210 nan 0.000 0.451 155 I N 6.474 127.156 120.570 0.187 0.000 2.359 155 I HA 0.430 4.599 4.170 -0.000 0.000 0.284 155 I C 0.278 176.549 176.117 0.255 0.000 1.018 155 I CA -0.412 60.969 61.300 0.134 0.000 1.173 155 I CB 1.497 39.409 38.000 -0.148 0.000 1.326 155 I HN 0.523 nan 8.210 nan 0.000 0.462 156 A N 5.991 129.004 122.820 0.323 0.000 2.274 156 A HA 0.644 4.964 4.320 -0.000 0.000 0.309 156 A C -0.558 177.243 177.584 0.362 0.000 1.226 156 A CA -0.312 51.923 52.037 0.330 0.000 0.853 156 A CB 0.498 19.726 19.000 0.381 0.000 1.146 156 A HN 0.794 nan 8.150 nan 0.000 0.518 157 C N 3.264 122.731 119.300 0.277 0.000 2.345 157 C HA 0.651 5.111 4.460 -0.000 0.000 0.323 157 C C 0.002 175.168 174.990 0.293 0.000 1.276 157 C CA -0.472 58.722 59.018 0.294 0.000 1.543 157 C CB -0.331 27.378 27.740 -0.052 0.000 2.211 157 C HN 0.722 nan 8.230 nan 0.000 0.493 158 I N 2.945 123.772 120.570 0.427 0.000 2.474 158 I HA 0.522 4.692 4.170 -0.000 0.000 0.294 158 I C -0.151 176.187 176.117 0.367 0.000 1.005 158 I CA -0.157 61.310 61.300 0.279 0.000 1.113 158 I CB 1.536 39.634 38.000 0.164 0.000 1.289 158 I HN 0.568 nan 8.210 nan 0.000 0.436 159 E N 4.151 124.490 120.200 0.232 0.000 2.293 159 E HA 0.550 4.900 4.350 -0.000 0.000 0.270 159 E C -1.832 174.831 176.600 0.105 0.000 0.879 159 E CA -0.337 56.240 56.400 0.296 0.000 0.756 159 E CB 2.504 32.445 29.700 0.401 0.000 1.208 159 E HN 0.533 nan 8.360 nan 0.000 0.428 160 S N 3.764 119.565 115.700 0.167 0.000 2.572 160 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 160 S C -1.363 173.312 174.600 0.124 0.000 1.150 160 S CA -0.681 57.540 58.200 0.034 0.000 0.944 160 S CB 0.562 63.811 63.200 0.081 0.000 1.071 160 S HN 0.604 nan 8.310 nan 0.000 0.479 161 H N 2.347 121.395 119.070 -0.038 0.000 2.928 161 H HA 0.631 5.187 4.556 -0.000 0.000 0.371 161 H C -1.688 173.480 175.328 -0.268 0.000 1.186 161 H CA -1.018 54.919 56.048 -0.186 0.000 1.134 161 H CB 1.468 30.931 29.762 -0.497 0.000 1.824 161 H HN 0.427 nan 8.280 nan 0.000 0.554 162 Q N 2.191 121.983 119.800 -0.013 0.000 2.303 162 Q HA 0.274 4.614 4.340 -0.000 0.000 0.267 162 Q C -1.574 174.448 176.000 0.036 0.000 1.011 162 Q CA -0.550 55.283 55.803 0.049 0.000 0.740 162 Q CB 1.911 30.820 28.738 0.286 0.000 1.250 162 Q HN 0.402 nan 8.270 nan 0.000 0.458 163 F N 2.012 122.026 119.950 0.107 0.000 2.411 163 F HA 0.374 4.901 4.527 -0.000 0.000 0.352 163 F C 0.698 176.308 175.800 -0.317 0.000 1.123 163 F CA -0.695 57.254 58.000 -0.084 0.000 1.044 163 F CB 1.286 40.279 39.000 -0.011 0.000 1.135 163 F HN 0.225 nan 8.300 nan 0.000 0.461 164 Q N 5.085 124.622 119.800 -0.438 0.000 3.244 164 Q HA 0.223 4.563 4.340 -0.000 0.000 0.249 164 Q C -2.222 173.441 176.000 -0.560 0.000 0.951 164 Q CA -1.491 53.934 55.803 -0.629 0.000 0.740 164 Q CB 1.852 29.889 28.738 -1.168 0.000 1.334 164 Q HN 0.310 nan 8.270 nan 0.000 0.448 165 P HA -0.094 nan 4.420 nan 0.000 0.221 165 P C 1.016 178.013 177.300 -0.506 0.000 1.150 165 P CA 0.908 63.848 63.100 -0.267 0.000 0.800 165 P CB 0.389 32.018 31.700 -0.118 0.000 0.787 166 K N -0.399 119.727 120.400 -0.457 0.000 2.211 166 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 166 K C 0.997 177.142 176.600 -0.758 0.000 1.047 166 K CA 1.322 57.293 56.287 -0.527 0.000 0.935 166 K CB -0.468 31.858 32.500 -0.290 0.000 0.728 166 K HN 0.258 nan 8.250 nan 0.000 0.452 167 N N -0.460 117.849 118.700 -0.651 0.000 2.214 167 N HA 0.103 4.843 4.740 -0.000 0.000 0.214 167 N C -0.940 174.358 175.510 -0.355 0.000 1.132 167 N CA -0.214 52.596 53.050 -0.400 0.000 0.856 167 N CB 0.403 38.843 38.487 -0.078 0.000 1.020 167 N HN -0.026 nan 8.380 nan 0.000 0.509 168 F N -0.051 119.570 119.950 -0.547 0.000 3.093 168 F HA -0.227 4.299 4.527 -0.000 0.000 0.287 168 F C -0.421 174.661 175.800 -1.198 0.000 0.882 168 F CA 0.269 57.541 58.000 -1.212 0.000 1.063 168 F CB -2.126 36.218 39.000 -1.094 0.000 1.097 168 F HN 0.293 nan 8.300 nan 0.000 0.604 169 W N -0.244 120.781 121.300 -0.459 0.000 3.138 169 W HA 0.734 5.394 4.660 -0.000 0.000 0.331 169 W C -1.184 175.442 176.519 0.178 0.000 1.166 169 W CA -0.838 56.459 57.345 -0.079 0.000 1.212 169 W CB 1.340 30.865 29.460 0.108 0.000 1.399 169 W HN -0.115 nan 8.180 nan 0.000 0.514 170 N N 0.556 119.622 118.700 0.610 0.000 2.284 170 N HA 0.670 5.410 4.740 -0.000 0.000 0.289 170 N C -1.032 174.897 175.510 0.698 0.000 1.179 170 N CA -0.470 52.944 53.050 0.608 0.000 0.774 170 N CB 2.508 41.333 38.487 0.562 0.000 1.548 170 N HN 0.775 nan 8.380 nan 0.000 0.473 171 G N -0.014 109.168 108.800 0.636 0.000 2.696 171 G HA2 0.653 4.612 3.960 -0.000 0.000 0.295 171 G HA3 0.653 4.612 3.960 -0.000 0.000 0.295 171 G C -1.407 173.735 174.900 0.405 0.000 1.398 171 G CA -0.521 44.878 45.100 0.497 0.000 0.920 171 G HN 0.547 nan 8.290 nan 0.000 0.492 172 R N 0.358 121.078 120.500 0.367 0.000 2.604 172 R HA 0.456 4.796 4.340 -0.000 0.000 0.270 172 R C -2.010 174.506 176.300 0.359 0.000 1.052 172 R CA -0.939 55.368 56.100 0.346 0.000 0.902 172 R CB 2.149 32.647 30.300 0.329 0.000 1.233 172 R HN 0.571 nan 8.270 nan 0.000 0.455 173 W N 5.706 127.117 121.300 0.186 0.000 2.529 173 W HA 0.548 5.208 4.660 -0.000 0.000 0.321 173 W C -1.424 175.179 176.519 0.140 0.000 1.047 173 W CA -0.858 56.602 57.345 0.191 0.000 1.216 173 W CB 1.492 31.114 29.460 0.271 0.000 1.357 173 W HN 0.615 nan 8.180 nan 0.000 0.489 174 R N 3.671 124.095 120.500 -0.126 0.000 2.532 174 R HA 0.427 4.766 4.340 -0.000 0.000 0.297 174 R C -0.723 175.460 176.300 -0.195 0.000 0.984 174 R CA -0.582 55.468 56.100 -0.084 0.000 0.884 174 R CB 2.377 32.452 30.300 -0.375 0.000 1.182 174 R HN 0.261 nan 8.270 nan 0.000 0.442 175 S N 1.564 117.405 115.700 0.236 0.000 2.472 175 S HA 0.279 4.749 4.470 -0.000 0.000 0.303 175 S C -0.924 173.913 174.600 0.395 0.000 1.099 175 S CA -0.679 57.709 58.200 0.312 0.000 1.077 175 S CB 1.652 65.305 63.200 0.754 0.000 1.031 175 S HN 0.536 nan 8.310 nan 0.000 0.487 176 E N 2.308 122.593 120.200 0.141 0.000 2.279 176 E HA 0.268 4.618 4.350 -0.000 0.000 0.252 176 E C -1.857 174.696 176.600 -0.079 0.000 0.894 176 E CA -0.497 56.040 56.400 0.228 0.000 0.785 176 E CB 0.819 30.684 29.700 0.275 0.000 1.237 176 E HN 0.586 nan 8.360 nan 0.000 0.418 177 W N 4.049 125.365 121.300 0.027 0.000 2.376 177 W HA 0.396 5.056 4.660 -0.000 0.000 0.312 177 W C -0.072 176.241 176.519 -0.344 0.000 1.060 177 W CA -0.673 56.542 57.345 -0.216 0.000 1.221 177 W CB 1.349 30.690 29.460 -0.198 0.000 1.281 177 W HN 0.190 nan 8.180 nan 0.000 0.456 178 K N 3.438 123.656 120.400 -0.302 0.000 2.265 178 K HA 0.440 4.760 4.320 -0.000 0.000 0.267 178 K C -1.284 175.016 176.600 -0.499 0.000 0.994 178 K CA -0.827 55.292 56.287 -0.280 0.000 0.860 178 K CB 1.077 33.474 32.500 -0.171 0.000 1.099 178 K HN 0.225 nan 8.250 nan 0.000 0.448 179 F N 1.932 121.850 119.950 -0.054 0.000 2.311 179 F HA 0.134 4.661 4.527 -0.000 0.000 0.371 179 F C 0.687 176.448 175.800 -0.064 0.000 1.083 179 F CA -0.980 56.937 58.000 -0.138 0.000 1.113 179 F CB 1.104 39.916 39.000 -0.314 0.000 1.349 179 F HN 0.335 nan 8.300 nan 0.000 0.470 180 T N 1.568 116.160 114.554 0.065 0.000 2.761 180 T HA 0.567 4.917 4.350 -0.000 0.000 0.296 180 T C -0.125 174.597 174.700 0.037 0.000 0.934 180 T CA -0.406 61.712 62.100 0.030 0.000 1.091 180 T CB 0.545 69.411 68.868 -0.003 0.000 0.896 180 T HN 0.413 nan 8.240 nan 0.000 0.515 181 I N 4.620 125.178 120.570 -0.020 0.000 2.330 181 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 181 I C 0.408 176.463 176.117 -0.102 0.000 1.025 181 I CA -0.671 60.578 61.300 -0.085 0.000 1.197 181 I CB 1.167 38.990 38.000 -0.296 0.000 1.358 181 I HN 0.852 nan 8.210 nan 0.000 0.467 182 T N 3.206 117.733 114.554 -0.044 0.000 3.241 182 T HA 0.404 4.754 4.350 -0.000 0.000 0.387 182 T C -2.561 172.133 174.700 -0.009 0.000 1.451 182 T CA -2.199 59.883 62.100 -0.031 0.000 1.363 182 T CB 0.484 69.346 68.868 -0.010 0.000 1.074 182 T HN 0.105 nan 8.240 nan 0.000 0.598 183 P HA 0.145 nan 4.420 nan 0.000 0.266 183 P C -1.415 175.903 177.300 0.029 0.000 1.195 183 P CA -0.976 62.138 63.100 0.023 0.000 0.768 183 P CB 0.217 31.940 31.700 0.038 0.000 0.838 184 P HA 0.028 nan 4.420 nan 0.000 0.255 184 P C -0.231 177.110 177.300 0.068 0.000 1.357 184 P CA 0.409 63.543 63.100 0.057 0.000 0.839 184 P CB -0.005 31.725 31.700 0.050 0.000 1.356 185 T N -2.959 111.632 114.554 0.061 0.000 2.930 185 T HA 0.785 5.135 4.350 -0.000 0.000 0.290 185 T C -0.857 173.900 174.700 0.095 0.000 1.052 185 T CA -0.894 61.254 62.100 0.080 0.000 1.017 185 T CB 2.411 71.316 68.868 0.063 0.000 1.137 185 T HN 0.054 nan 8.240 nan 0.000 0.511 186 A N 1.191 124.095 122.820 0.141 0.000 2.422 186 A HA 0.718 5.037 4.320 -0.000 0.000 0.302 186 A C -1.020 176.643 177.584 0.132 0.000 1.041 186 A CA -0.859 51.279 52.037 0.167 0.000 0.708 186 A CB 1.801 21.000 19.000 0.333 0.000 1.257 186 A HN 0.676 nan 8.150 nan 0.000 0.414 187 Q N 0.840 120.691 119.800 0.086 0.000 2.303 187 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 187 Q C -0.578 175.425 176.000 0.005 0.000 0.941 187 Q CA -0.124 55.704 55.803 0.042 0.000 0.931 187 Q CB 1.644 30.388 28.738 0.010 0.000 1.215 187 Q HN 0.502 nan 8.270 nan 0.000 0.437 188 V N 1.760 121.670 119.914 -0.006 0.000 2.465 188 V HA 0.840 4.960 4.120 -0.000 0.000 0.279 188 V C -0.278 175.728 176.094 -0.146 0.000 1.045 188 V CA -0.660 61.569 62.300 -0.118 0.000 0.938 188 V CB 1.209 33.045 31.823 0.021 0.000 0.986 188 V HN 0.777 nan 8.190 nan 0.000 0.467 189 A N 4.002 126.667 122.820 -0.258 0.000 2.408 189 A HA 0.954 5.274 4.320 -0.000 0.000 0.295 189 A C -0.463 176.881 177.584 -0.400 0.000 1.040 189 A CA -0.088 51.794 52.037 -0.258 0.000 0.707 189 A CB 1.703 20.592 19.000 -0.185 0.000 1.235 189 A HN 1.435 nan 8.150 nan 0.000 0.418 190 A N 0.989 123.488 122.820 -0.534 0.000 2.515 190 A HA 0.877 5.197 4.320 -0.000 0.000 0.296 190 A C -1.445 175.777 177.584 -0.604 0.000 1.094 190 A CA -0.642 50.895 52.037 -0.834 0.000 0.718 190 A CB 1.715 19.572 19.000 -1.904 0.000 1.307 190 A HN 1.907 nan 8.150 nan 0.000 0.408 191 V N 1.716 121.298 119.914 -0.552 0.000 2.638 191 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 191 V C -1.347 174.486 176.094 -0.436 0.000 1.052 191 V CA -0.530 61.531 62.300 -0.400 0.000 0.885 191 V CB 1.528 33.196 31.823 -0.257 0.000 0.999 191 V HN 0.749 nan 8.190 nan 0.000 0.424 192 L N 6.787 127.730 121.223 -0.467 0.000 2.333 192 L HA 0.665 5.005 4.340 -0.000 0.000 0.280 192 L C -0.450 176.133 176.870 -0.478 0.000 1.004 192 L CA -0.653 53.869 54.840 -0.530 0.000 0.820 192 L CB 1.819 43.482 42.059 -0.659 0.000 1.247 192 L HN 0.480 nan 8.230 nan 0.000 0.416 193 K N 4.863 124.977 120.400 -0.475 0.000 2.324 193 K HA 0.732 5.052 4.320 -0.000 0.000 0.253 193 K C -1.167 175.263 176.600 -0.284 0.000 0.932 193 K CA -0.615 55.504 56.287 -0.281 0.000 0.799 193 K CB 2.942 35.291 32.500 -0.252 0.000 1.154 193 K HN 0.427 nan 8.250 nan 0.000 0.425 194 I N 1.603 122.139 120.570 -0.056 0.000 2.569 194 I HA 0.318 4.488 4.170 -0.000 0.000 0.296 194 I C -0.722 175.456 176.117 0.101 0.000 1.028 194 I CA -0.770 60.565 61.300 0.058 0.000 1.082 194 I CB 2.240 40.316 38.000 0.126 0.000 1.264 194 I HN 0.512 nan 8.210 nan 0.000 0.429 195 Q N 4.442 124.338 119.800 0.160 0.000 2.268 195 Q HA 0.596 4.936 4.340 -0.000 0.000 0.266 195 Q C -2.148 174.008 176.000 0.260 0.000 1.006 195 Q CA -0.480 55.428 55.803 0.176 0.000 0.824 195 Q CB 3.033 31.851 28.738 0.133 0.000 1.306 195 Q HN 0.510 nan 8.270 nan 0.000 0.424 196 V N 2.975 123.054 119.914 0.275 0.000 2.638 196 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 196 V C -1.196 175.153 176.094 0.425 0.000 1.052 196 V CA -0.720 61.791 62.300 0.352 0.000 0.885 196 V CB 1.816 33.814 31.823 0.292 0.000 0.999 196 V HN 0.746 nan 8.190 nan 0.000 0.424 197 H N 3.806 123.112 119.070 0.392 0.000 2.658 197 H HA 0.579 5.134 4.556 -0.000 0.000 0.337 197 H C -1.912 173.767 175.328 0.584 0.000 1.009 197 H CA -0.765 55.536 56.048 0.423 0.000 1.231 197 H CB 1.249 31.231 29.762 0.365 0.000 1.508 197 H HN 0.627 nan 8.280 nan 0.000 0.517 198 Y N 6.304 126.726 120.300 0.203 0.000 2.376 198 Y HA 0.345 4.895 4.550 -0.000 0.000 0.340 198 Y C -1.248 174.685 175.900 0.055 0.000 0.965 198 Y CA -0.838 57.328 58.100 0.111 0.000 1.078 198 Y CB 0.878 39.408 38.460 0.118 0.000 1.193 198 Y HN 0.709 nan 8.280 nan 0.000 0.452 199 Y N 2.493 122.436 120.300 -0.594 0.000 2.810 199 Y HA 0.379 4.929 4.550 -0.000 0.000 0.244 199 Y C -0.645 174.994 175.900 -0.435 0.000 1.092 199 Y CA -0.906 56.974 58.100 -0.367 0.000 1.130 199 Y CB -0.323 37.957 38.460 -0.300 0.000 1.219 199 Y HN 0.541 nan 8.280 nan 0.000 0.616 200 E N 2.510 122.246 120.200 -0.774 0.000 2.129 200 E HA 0.106 4.456 4.350 -0.000 0.000 0.283 200 E C -0.323 176.124 176.600 -0.255 0.000 1.080 200 E CA -0.025 55.991 56.400 -0.639 0.000 0.867 200 E CB 0.173 29.631 29.700 -0.403 0.000 1.056 200 E HN 0.428 nan 8.360 nan 0.000 0.404 201 D N 2.886 123.123 120.400 -0.271 0.000 2.751 201 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 201 D C -0.073 176.227 176.300 0.002 0.000 1.149 201 D CA 1.503 55.442 54.000 -0.102 0.000 0.682 201 D CB -1.218 39.549 40.800 -0.055 0.000 1.068 201 D HN 0.718 nan 8.370 nan 0.000 0.429 202 G N -0.510 108.304 108.800 0.023 0.000 2.321 202 G HA2 0.400 4.360 3.960 -0.000 0.000 0.296 202 G HA3 0.400 4.360 3.960 -0.000 0.000 0.296 202 G C -1.768 173.229 174.900 0.162 0.000 1.287 202 G CA -0.523 44.638 45.100 0.101 0.000 0.846 202 G HN 0.146 nan 8.290 nan 0.000 0.508 203 N N -0.517 118.302 118.700 0.198 0.000 2.558 203 N HA 0.566 5.306 4.740 -0.000 0.000 0.285 203 N C -1.447 174.230 175.510 0.278 0.000 1.112 203 N CA -0.281 52.937 53.050 0.281 0.000 0.857 203 N CB 1.854 40.476 38.487 0.226 0.000 1.376 203 N HN 0.505 nan 8.380 nan 0.000 0.526 204 V N 3.231 123.361 119.914 0.360 0.000 2.531 204 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 204 V C -0.448 175.868 176.094 0.370 0.000 1.034 204 V CA -0.589 61.892 62.300 0.301 0.000 0.865 204 V CB 1.769 33.745 31.823 0.255 0.000 0.995 204 V HN 0.569 nan 8.190 nan 0.000 0.424 205 Q N 2.840 122.800 119.800 0.266 0.000 2.372 205 Q HA 0.635 4.975 4.340 -0.000 0.000 0.273 205 Q C -1.556 174.545 176.000 0.168 0.000 1.078 205 Q CA -0.874 55.083 55.803 0.256 0.000 0.806 205 Q CB 3.204 32.059 28.738 0.194 0.000 1.332 205 Q HN 0.655 nan 8.270 nan 0.000 0.435 206 L N 3.335 124.664 121.223 0.177 0.000 2.287 206 L HA 0.618 4.958 4.340 -0.000 0.000 0.287 206 L C -1.178 175.760 176.870 0.114 0.000 1.022 206 L CA -0.621 54.294 54.840 0.125 0.000 0.814 206 L CB 1.532 43.684 42.059 0.155 0.000 1.217 206 L HN 0.453 nan 8.230 nan 0.000 0.420 207 V N 2.380 122.339 119.914 0.075 0.000 2.487 207 V HA 0.929 5.049 4.120 -0.000 0.000 0.298 207 V C -0.582 175.555 176.094 0.072 0.000 1.028 207 V CA -0.044 62.296 62.300 0.067 0.000 0.860 207 V CB 1.417 33.264 31.823 0.039 0.000 0.991 207 V HN 0.920 nan 8.190 nan 0.000 0.427 208 S N 4.183 119.941 115.700 0.096 0.000 2.533 208 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 208 S C -1.205 173.492 174.600 0.163 0.000 1.143 208 S CA -0.482 57.791 58.200 0.121 0.000 0.891 208 S CB 1.342 64.624 63.200 0.136 0.000 1.105 208 S HN 1.599 nan 8.310 nan 0.000 0.468 209 H N 1.921 120.983 119.070 -0.013 0.000 2.961 209 H HA 0.634 5.190 4.556 -0.000 0.000 0.371 209 H C -1.711 173.474 175.328 -0.240 0.000 1.190 209 H CA -0.827 55.129 56.048 -0.154 0.000 1.138 209 H CB 1.713 31.364 29.762 -0.185 0.000 1.816 209 H HN 0.631 nan 8.280 nan 0.000 0.551 210 K N 2.124 122.200 120.400 -0.540 0.000 2.507 210 K HA 0.219 4.539 4.320 -0.000 0.000 0.251 210 K C -1.531 174.828 176.600 -0.402 0.000 0.943 210 K CA -0.660 55.283 56.287 -0.574 0.000 0.794 210 K CB 1.912 33.934 32.500 -0.797 0.000 1.188 210 K HN 0.601 nan 8.250 nan 0.000 0.428 211 D N 3.861 124.096 120.400 -0.276 0.000 2.255 211 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 211 D C -0.162 175.990 176.300 -0.247 0.000 1.078 211 D CA 0.035 53.899 54.000 -0.226 0.000 0.896 211 D CB 1.297 42.016 40.800 -0.135 0.000 1.194 211 D HN 0.432 nan 8.370 nan 0.000 0.429 212 I N 1.601 121.994 120.570 -0.295 0.000 2.569 212 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 212 I C -0.564 175.428 176.117 -0.208 0.000 1.088 212 I CA -0.600 60.553 61.300 -0.246 0.000 1.047 212 I CB 2.346 40.158 38.000 -0.313 0.000 1.237 212 I HN 0.065 nan 8.210 nan 0.000 0.421 213 Q N 5.533 125.271 119.800 -0.104 0.000 2.305 213 Q HA 0.495 4.835 4.340 -0.000 0.000 0.271 213 Q C -2.261 173.732 176.000 -0.012 0.000 1.046 213 Q CA -0.392 55.367 55.803 -0.072 0.000 0.798 213 Q CB 3.090 31.786 28.738 -0.070 0.000 1.286 213 Q HN 0.701 nan 8.270 nan 0.000 0.435 214 D N 0.453 120.859 120.400 0.010 0.000 2.653 214 D HA 0.530 5.170 4.640 -0.000 0.000 0.258 214 D C -1.743 174.591 176.300 0.057 0.000 1.252 214 D CA -0.007 54.024 54.000 0.051 0.000 0.777 214 D CB 2.277 43.138 40.800 0.102 0.000 1.339 214 D HN 0.372 nan 8.370 nan 0.000 0.422 215 S N -0.154 115.589 115.700 0.072 0.000 2.536 215 S HA 0.793 5.263 4.470 -0.000 0.000 0.287 215 S C -1.059 173.606 174.600 0.109 0.000 1.101 215 S CA -0.584 57.666 58.200 0.083 0.000 0.950 215 S CB 1.493 64.729 63.200 0.060 0.000 1.056 215 S HN 0.542 nan 8.310 nan 0.000 0.481 216 V N 0.781 120.780 119.914 0.141 0.000 3.049 216 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 216 V C -0.887 175.300 176.094 0.154 0.000 1.148 216 V CA -0.989 61.406 62.300 0.158 0.000 0.990 216 V CB 1.828 33.781 31.823 0.218 0.000 1.039 216 V HN 0.827 nan 8.190 nan 0.000 0.430 217 Q N 1.339 121.213 119.800 0.123 0.000 2.267 217 Q HA 0.621 4.961 4.340 -0.000 0.000 0.255 217 Q C -0.385 175.683 176.000 0.113 0.000 0.923 217 Q CA -0.402 55.462 55.803 0.102 0.000 0.925 217 Q CB 1.820 30.601 28.738 0.071 0.000 1.195 217 Q HN 1.105 nan 8.270 nan 0.000 0.417 218 V N 0.705 120.689 119.914 0.116 0.000 3.093 218 V HA 0.813 4.933 4.120 -0.000 0.000 0.320 218 V C -0.031 176.119 176.094 0.095 0.000 1.093 218 V CA 0.114 62.490 62.300 0.127 0.000 1.016 218 V CB 1.603 33.548 31.823 0.203 0.000 1.096 218 V HN 0.990 nan 8.190 nan 0.000 0.452 219 S N 0.651 116.399 115.700 0.080 0.000 4.174 219 S HA 0.489 4.959 4.470 -0.000 0.000 0.210 219 S C 0.484 175.087 174.600 0.004 0.000 1.163 219 S CA 0.197 58.416 58.200 0.031 0.000 1.560 219 S CB 0.310 63.498 63.200 -0.020 0.000 1.473 219 S HN 1.998 nan 8.310 nan 0.000 0.742 220 S N 1.821 117.455 115.700 -0.110 0.000 2.592 220 S HA 0.279 4.749 4.470 -0.000 0.000 0.271 220 S C 0.764 175.043 174.600 -0.535 0.000 1.326 220 S CA 0.244 58.302 58.200 -0.238 0.000 1.024 220 S CB 0.572 63.652 63.200 -0.201 0.000 0.921 220 S HN 0.715 nan 8.310 nan 0.000 0.527 221 D N 2.132 121.965 120.400 -0.945 0.000 2.133 221 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 221 D C 1.798 177.577 176.300 -0.869 0.000 1.001 221 D CA 1.613 54.629 54.000 -1.641 0.000 0.844 221 D CB -1.065 38.663 40.800 -1.787 0.000 0.944 221 D HN 0.388 nan 8.370 nan 0.000 0.447 222 V N -0.121 119.470 119.914 -0.538 0.000 2.407 222 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 222 V C 2.554 178.467 176.094 -0.301 0.000 1.055 222 V CA 2.303 64.395 62.300 -0.347 0.000 1.049 222 V CB -0.460 31.219 31.823 -0.239 0.000 0.662 222 V HN 0.137 nan 8.190 nan 0.000 0.455 223 Q N 0.052 119.678 119.800 -0.291 0.000 2.230 223 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 223 Q C 2.050 177.906 176.000 -0.239 0.000 0.963 223 Q CA 2.142 57.816 55.803 -0.214 0.000 0.866 223 Q CB -0.191 28.449 28.738 -0.163 0.000 0.931 223 Q HN 0.850 nan 8.270 nan 0.000 0.452 224 T N -3.641 110.703 114.554 -0.349 0.000 3.037 224 T HA 0.338 4.688 4.350 -0.000 0.000 0.251 224 T C 1.767 176.031 174.700 -0.727 0.000 1.079 224 T CA 0.338 62.174 62.100 -0.440 0.000 1.067 224 T CB -0.051 68.596 68.868 -0.368 0.000 0.948 224 T HN 0.195 nan 8.240 nan 0.000 0.496 225 A N 2.416 124.885 122.820 -0.586 0.000 1.902 225 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 225 A C 2.373 179.797 177.584 -0.266 0.000 1.181 225 A CA 1.751 53.521 52.037 -0.445 0.000 0.623 225 A CB -0.654 18.174 19.000 -0.287 0.000 0.818 225 A HN 0.486 nan 8.150 nan 0.000 0.443 226 K N -0.553 119.715 120.400 -0.220 0.000 2.097 226 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 226 K C 2.052 178.591 176.600 -0.101 0.000 1.050 226 K CA 1.496 57.704 56.287 -0.131 0.000 0.938 226 K CB -0.127 32.306 32.500 -0.111 0.000 0.718 226 K HN 0.636 nan 8.250 nan 0.000 0.442 227 E N -0.435 119.696 120.200 -0.116 0.000 2.107 227 E HA -0.143 4.206 4.350 -0.000 0.000 0.191 227 E C 1.820 178.467 176.600 0.079 0.000 0.982 227 E CA 0.636 57.021 56.400 -0.025 0.000 0.809 227 E CB 0.020 29.713 29.700 -0.011 0.000 0.756 227 E HN 0.180 nan 8.360 nan 0.000 0.459 228 F N 1.210 121.039 119.950 -0.202 0.000 2.065 228 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 228 F C 2.330 177.956 175.800 -0.289 0.000 1.112 228 F CA 0.805 58.613 58.000 -0.320 0.000 1.212 228 F CB -0.842 37.754 39.000 -0.672 0.000 0.975 228 F HN 0.114 nan 8.300 nan 0.000 0.476 229 I N -0.033 120.489 120.570 -0.080 0.000 2.208 229 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 229 I C 2.346 178.276 176.117 -0.311 0.000 1.097 229 I CA 1.316 62.458 61.300 -0.264 0.000 1.363 229 I CB -1.374 36.511 38.000 -0.192 0.000 1.051 229 I HN 0.071 nan 8.210 nan 0.000 0.413 230 K N 1.129 121.439 120.400 -0.151 0.000 2.057 230 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 230 K C 2.030 178.566 176.600 -0.106 0.000 1.049 230 K CA 1.214 57.439 56.287 -0.104 0.000 0.931 230 K CB -0.332 32.147 32.500 -0.034 0.000 0.714 230 K HN 0.249 nan 8.250 nan 0.000 0.440 231 I N 0.159 120.678 120.570 -0.086 0.000 2.226 231 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 231 I C 2.032 178.017 176.117 -0.221 0.000 1.100 231 I CA 1.210 62.472 61.300 -0.063 0.000 1.374 231 I CB -0.233 37.784 38.000 0.029 0.000 1.057 231 I HN 0.132 nan 8.210 nan 0.000 0.413 232 I N 0.398 120.643 120.570 -0.541 0.000 2.179 232 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 232 I C 2.644 178.566 176.117 -0.326 0.000 1.088 232 I CA 1.575 62.358 61.300 -0.860 0.000 1.357 232 I CB -0.414 36.924 38.000 -1.104 0.000 1.051 232 I HN 0.305 nan 8.210 nan 0.000 0.409 233 E N 1.185 121.159 120.200 -0.377 0.000 2.058 233 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 233 E C 1.992 178.602 176.600 0.017 0.000 0.997 233 E CA 1.354 57.676 56.400 -0.130 0.000 0.801 233 E CB 0.014 29.650 29.700 -0.108 0.000 0.746 233 E HN 0.459 nan 8.360 nan 0.000 0.450 234 N N 0.031 118.738 118.700 0.011 0.000 2.120 234 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 234 N C 1.800 177.398 175.510 0.146 0.000 1.024 234 N CA 1.175 54.267 53.050 0.071 0.000 0.852 234 N CB -0.143 38.379 38.487 0.059 0.000 1.003 234 N HN 0.192 nan 8.380 nan 0.000 0.424 235 A N 1.415 124.360 122.820 0.208 0.000 1.930 235 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 235 A C 2.036 179.856 177.584 0.394 0.000 1.175 235 A CA 1.204 53.435 52.037 0.324 0.000 0.627 235 A CB -0.303 19.024 19.000 0.546 0.000 0.815 235 A HN 0.310 nan 8.150 nan 0.000 0.443 236 E N -0.231 120.239 120.200 0.449 0.000 2.112 236 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 236 E C 1.685 178.532 176.600 0.412 0.000 0.979 236 E CA 0.774 57.525 56.400 0.584 0.000 0.814 236 E CB -0.158 29.944 29.700 0.669 0.000 0.762 236 E HN 0.508 nan 8.360 nan 0.000 0.460 237 N N 1.308 120.145 118.700 0.227 0.000 2.104 237 N HA -0.176 4.563 4.740 -0.000 0.000 0.190 237 N C 1.600 177.206 175.510 0.160 0.000 1.024 237 N CA 1.062 54.191 53.050 0.132 0.000 0.853 237 N CB -0.199 38.329 38.487 0.068 0.000 1.008 237 N HN 0.243 nan 8.380 nan 0.000 0.424 238 E N -0.512 119.801 120.200 0.189 0.000 2.077 238 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 238 E C 1.667 178.409 176.600 0.237 0.000 0.989 238 E CA 0.771 57.277 56.400 0.178 0.000 0.800 238 E CB -0.146 29.652 29.700 0.164 0.000 0.746 238 E HN 0.351 nan 8.360 nan 0.000 0.452 239 Y N 1.687 122.086 120.300 0.164 0.000 2.114 239 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 239 Y C 2.326 178.342 175.900 0.194 0.000 1.143 239 Y CA 2.100 60.303 58.100 0.171 0.000 1.135 239 Y CB -0.551 38.040 38.460 0.219 0.000 0.980 239 Y HN -0.015 nan 8.280 nan 0.000 0.499 240 Q N -0.894 118.981 119.800 0.124 0.000 2.135 240 Q HA -0.175 4.164 4.340 -0.000 0.000 0.204 240 Q C 1.920 177.922 176.000 0.004 0.000 0.981 240 Q CA 2.276 58.085 55.803 0.009 0.000 0.856 240 Q CB -0.097 28.679 28.738 0.063 0.000 0.902 240 Q HN 0.525 nan 8.270 nan 0.000 0.425 241 T N 0.272 114.855 114.554 0.048 0.000 2.737 241 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 241 T C 1.790 176.517 174.700 0.044 0.000 1.038 241 T CA 1.179 63.304 62.100 0.042 0.000 1.144 241 T CB -0.422 68.479 68.868 0.055 0.000 0.866 241 T HN 0.464 nan 8.240 nan 0.000 0.434 242 A N 1.740 124.596 122.820 0.060 0.000 1.908 242 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 242 A C 2.247 179.851 177.584 0.034 0.000 1.181 242 A CA 1.199 53.272 52.037 0.060 0.000 0.627 242 A CB -0.763 18.300 19.000 0.105 0.000 0.818 242 A HN 0.384 nan 8.150 nan 0.000 0.445 243 I N 0.057 120.616 120.570 -0.017 0.000 2.099 243 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 243 I C 2.663 178.877 176.117 0.161 0.000 1.066 243 I CA 1.972 63.279 61.300 0.012 0.000 1.324 243 I CB -1.555 36.404 38.000 -0.069 0.000 1.037 243 I HN 0.250 nan 8.210 nan 0.000 0.401 244 S N 0.242 116.009 115.700 0.112 0.000 2.368 244 S HA -0.189 4.280 4.470 -0.000 0.000 0.225 244 S C 1.841 176.509 174.600 0.113 0.000 1.030 244 S CA 1.219 59.484 58.200 0.109 0.000 0.999 244 S CB -0.219 62.990 63.200 0.014 0.000 0.844 244 S HN 0.469 nan 8.310 nan 0.000 0.459 245 E N 1.075 121.319 120.200 0.074 0.000 2.077 245 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 245 E C 1.807 178.443 176.600 0.061 0.000 0.989 245 E CA 1.008 57.443 56.400 0.058 0.000 0.800 245 E CB -0.179 29.546 29.700 0.043 0.000 0.746 245 E HN 0.343 nan 8.360 nan 0.000 0.452 246 N N 0.089 118.820 118.700 0.052 0.000 2.188 246 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 246 N C 1.515 177.020 175.510 -0.008 0.000 1.018 246 N CA 0.874 53.927 53.050 0.004 0.000 0.858 246 N CB -0.403 38.061 38.487 -0.039 0.000 0.989 246 N HN 0.207 nan 8.380 nan 0.000 0.426 247 Y N 1.390 121.675 120.300 -0.025 0.000 2.114 247 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 247 Y C 2.652 178.532 175.900 -0.033 0.000 1.165 247 Y CA 1.668 59.746 58.100 -0.036 0.000 1.148 247 Y CB -0.416 38.015 38.460 -0.049 0.000 0.972 247 Y HN 0.073 nan 8.280 nan 0.000 0.504 248 Q N -0.039 119.850 119.800 0.150 0.000 1.985 248 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 248 Q C 2.209 178.243 176.000 0.057 0.000 0.996 248 Q CA 2.946 58.796 55.803 0.078 0.000 0.851 248 Q CB -0.924 27.845 28.738 0.053 0.000 0.921 248 Q HN 0.448 nan 8.270 nan 0.000 0.418 249 T N 0.655 115.235 114.554 0.044 0.000 2.665 249 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 249 T C 1.879 176.601 174.700 0.037 0.000 1.035 249 T CA 1.897 64.016 62.100 0.033 0.000 1.151 249 T CB -0.339 68.541 68.868 0.020 0.000 0.862 249 T HN 0.284 nan 8.240 nan 0.000 0.438 250 M N 1.011 120.623 119.600 0.020 0.000 2.082 250 M HA -0.163 4.317 4.480 -0.000 0.000 0.258 250 M C 2.744 179.084 176.300 0.068 0.000 1.069 250 M CA 1.779 57.091 55.300 0.019 0.000 1.102 250 M CB -0.444 32.123 32.600 -0.056 0.000 1.336 250 M HN 0.343 nan 8.290 nan 0.000 0.404 251 S N 0.949 116.680 115.700 0.051 0.000 2.335 251 S HA -0.175 4.295 4.470 -0.000 0.000 0.216 251 S C 1.261 175.932 174.600 0.118 0.000 1.032 251 S CA 1.986 60.213 58.200 0.046 0.000 1.000 251 S CB -0.409 62.801 63.200 0.017 0.000 0.928 251 S HN 0.617 nan 8.310 nan 0.000 0.434 252 D N -0.576 119.875 120.400 0.085 0.000 2.339 252 D HA 0.173 4.813 4.640 -0.000 0.000 0.217 252 D C 1.221 177.566 176.300 0.075 0.000 1.050 252 D CA 0.456 54.505 54.000 0.083 0.000 0.856 252 D CB 0.033 40.865 40.800 0.053 0.000 0.922 252 D HN 0.396 nan 8.370 nan 0.000 0.518 253 T N -1.031 113.570 114.554 0.079 0.000 3.447 253 T HA 0.006 4.356 4.350 -0.000 0.000 0.218 253 T C 1.842 176.581 174.700 0.064 0.000 0.972 253 T CA 1.214 63.348 62.100 0.057 0.000 1.264 253 T CB -0.326 68.566 68.868 0.039 0.000 1.284 253 T HN 0.268 nan 8.240 nan 0.000 0.361 254 T N 1.010 115.608 114.554 0.073 0.000 2.904 254 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 254 T C 1.734 176.496 174.700 0.103 0.000 1.059 254 T CA 0.757 62.897 62.100 0.067 0.000 1.137 254 T CB -0.613 68.288 68.868 0.055 0.000 0.879 254 T HN 0.193 nan 8.240 nan 0.000 0.467 255 F N 2.582 122.531 119.950 -0.003 0.000 2.084 255 F HA 0.109 4.636 4.527 -0.000 0.000 0.296 255 F C 2.429 178.230 175.800 0.002 0.000 1.111 255 F CA 1.261 59.261 58.000 0.000 0.000 1.224 255 F CB -0.310 38.692 39.000 0.003 0.000 0.991 255 F HN -0.059 nan 8.300 nan 0.000 0.471 256 K N 0.546 120.960 120.400 0.023 0.000 2.218 256 K HA -0.196 4.123 4.320 -0.000 0.000 0.205 256 K C 1.776 178.305 176.600 -0.117 0.000 1.046 256 K CA 1.347 57.592 56.287 -0.070 0.000 0.933 256 K CB -0.447 32.071 32.500 0.030 0.000 0.728 256 K HN 0.376 nan 8.250 nan 0.000 0.454 257 A N 0.362 123.134 122.820 -0.080 0.000 2.251 257 A HA 0.117 4.436 4.320 -0.000 0.000 0.209 257 A C 1.839 179.367 177.584 -0.095 0.000 1.187 257 A CA 0.123 52.121 52.037 -0.066 0.000 0.823 257 A CB 0.026 19.010 19.000 -0.027 0.000 0.846 257 A HN 0.213 nan 8.150 nan 0.000 0.486 258 L N -1.495 119.630 121.223 -0.164 0.000 2.194 258 L HA 0.219 4.559 4.340 -0.000 0.000 0.197 258 L C 1.420 178.184 176.870 -0.177 0.000 1.106 258 L CA 0.459 55.204 54.840 -0.159 0.000 0.785 258 L CB -0.012 41.941 42.059 -0.177 0.000 0.960 258 L HN 0.279 nan 8.230 nan 0.000 0.465 259 R N 0.322 120.653 120.500 -0.282 0.000 2.480 259 R HA 0.357 4.697 4.340 -0.000 0.000 0.306 259 R C -0.562 175.607 176.300 -0.219 0.000 0.958 259 R CA -0.644 55.328 56.100 -0.214 0.000 0.861 259 R CB 1.416 31.599 30.300 -0.194 0.000 1.171 259 R HN 0.102 nan 8.270 nan 0.000 0.445 260 R N 1.809 122.230 120.500 -0.131 0.000 2.861 260 R HA -0.107 4.233 4.340 -0.000 0.000 0.268 260 R C 1.017 177.269 176.300 -0.081 0.000 1.027 260 R CA 0.268 56.310 56.100 -0.097 0.000 1.163 260 R CB 0.499 30.760 30.300 -0.065 0.000 1.060 260 R HN 0.673 nan 8.270 nan 0.000 0.483 261 Q N 0.649 120.420 119.800 -0.048 0.000 2.163 261 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 261 Q C -0.171 175.823 176.000 -0.010 0.000 0.954 261 Q CA 0.953 56.746 55.803 -0.017 0.000 0.851 261 Q CB 0.428 29.170 28.738 0.007 0.000 0.928 261 Q HN 0.446 nan 8.270 nan 0.000 0.459 262 L N 0.241 121.453 121.223 -0.017 0.000 2.415 262 L HA 0.513 4.853 4.340 -0.000 0.000 0.256 262 L C -2.407 174.444 176.870 -0.032 0.000 1.010 262 L CA -2.592 52.237 54.840 -0.018 0.000 0.826 262 L CB 2.154 44.207 42.059 -0.011 0.000 1.405 262 L HN -0.021 nan 8.230 nan 0.000 0.410 263 P HA 0.003 nan 4.420 nan 0.000 0.271 263 P C 0.646 177.920 177.300 -0.043 0.000 1.244 263 P CA -0.317 62.752 63.100 -0.051 0.000 0.793 263 P CB 0.702 32.359 31.700 -0.071 0.000 0.984 264 V N 0.749 120.637 119.914 -0.043 0.000 2.982 264 V HA -0.168 3.952 4.120 -0.000 0.000 0.265 264 V C 1.620 177.695 176.094 -0.032 0.000 1.122 264 V CA 2.647 64.926 62.300 -0.035 0.000 1.143 264 V CB -1.575 30.228 31.823 -0.034 0.000 0.726 264 V HN 0.806 nan 8.190 nan 0.000 0.507 265 T N -2.820 111.711 114.554 -0.039 0.000 3.219 265 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 265 T C 1.172 175.855 174.700 -0.028 0.000 1.099 265 T CA 0.230 62.309 62.100 -0.035 0.000 0.988 265 T CB -0.489 68.351 68.868 -0.045 0.000 0.999 265 T HN 0.595 nan 8.240 nan 0.000 0.550 266 R N -0.485 120.000 120.500 -0.025 0.000 3.932 266 R HA -0.156 4.184 4.340 -0.000 0.000 0.318 266 R C 0.078 176.369 176.300 -0.015 0.000 1.219 266 R CA 1.291 57.381 56.100 -0.017 0.000 0.889 266 R CB -2.419 27.874 30.300 -0.012 0.000 1.309 266 R HN 0.576 nan 8.270 nan 0.000 0.537 267 T N -0.896 113.645 114.554 -0.022 0.000 2.900 267 T HA 0.440 4.790 4.350 -0.000 0.000 0.303 267 T C -0.654 174.031 174.700 -0.026 0.000 1.142 267 T CA -0.909 61.180 62.100 -0.018 0.000 1.007 267 T CB 1.469 70.326 68.868 -0.017 0.000 1.156 267 T HN 0.129 nan 8.240 nan 0.000 0.490 268 K N 1.844 122.238 120.400 -0.010 0.000 2.402 268 K HA 0.241 4.561 4.320 -0.000 0.000 0.265 268 K C 0.182 176.749 176.600 -0.055 0.000 0.978 268 K CA 0.089 56.372 56.287 -0.007 0.000 0.913 268 K CB 0.208 32.731 32.500 0.038 0.000 0.954 268 K HN 0.467 nan 8.250 nan 0.000 0.511 269 I N 1.726 122.231 120.570 -0.108 0.000 2.496 269 I HA -0.070 4.100 4.170 -0.000 0.000 0.285 269 I C 0.446 176.383 176.117 -0.299 0.000 1.080 269 I CA 0.006 61.114 61.300 -0.320 0.000 1.404 269 I CB 0.553 38.151 38.000 -0.670 0.000 1.403 269 I HN 0.533 nan 8.210 nan 0.000 0.539 270 D N 6.208 126.456 120.400 -0.253 0.000 2.352 270 D HA 0.011 4.651 4.640 -0.000 0.000 0.245 270 D C 0.388 176.585 176.300 -0.172 0.000 1.224 270 D CA -0.130 53.794 54.000 -0.126 0.000 0.879 270 D CB 0.545 41.303 40.800 -0.070 0.000 1.057 270 D HN 0.397 nan 8.370 nan 0.000 0.491 271 W N 3.060 124.359 121.300 -0.001 0.000 2.584 271 W HA -0.000 4.659 4.660 -0.000 0.000 0.264 271 W C 2.015 178.534 176.519 -0.001 0.000 1.264 271 W CA -0.312 57.033 57.345 -0.001 0.000 1.306 271 W CB 0.027 29.487 29.460 -0.000 0.000 1.110 271 W HN 0.405 nan 8.180 nan 0.000 0.606 272 N N 0.833 119.639 118.700 0.176 0.000 2.084 272 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 272 N C 1.458 177.004 175.510 0.059 0.000 1.030 272 N CA 1.451 54.563 53.050 0.104 0.000 0.849 272 N CB -0.495 38.034 38.487 0.071 0.000 1.012 272 N HN 0.289 nan 8.380 nan 0.000 0.423 273 K N 0.913 121.325 120.400 0.019 0.000 2.057 273 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 273 K C 2.148 178.739 176.600 -0.014 0.000 1.049 273 K CA 0.690 56.970 56.287 -0.012 0.000 0.931 273 K CB -0.114 32.359 32.500 -0.045 0.000 0.714 273 K HN 0.164 nan 8.250 nan 0.000 0.440 274 I N 1.038 121.593 120.570 -0.026 0.000 2.286 274 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 274 I C 1.843 177.995 176.117 0.059 0.000 1.115 274 I CA 1.262 62.553 61.300 -0.015 0.000 1.392 274 I CB -0.034 37.925 38.000 -0.068 0.000 1.065 274 I HN 0.143 nan 8.210 nan 0.000 0.418 275 L N -0.305 120.975 121.223 0.095 0.000 2.592 275 L HA 0.076 4.416 4.340 -0.000 0.000 0.227 275 L C 0.685 177.586 176.870 0.052 0.000 1.127 275 L CA -0.101 54.792 54.840 0.089 0.000 0.884 275 L CB -0.195 41.930 42.059 0.110 0.000 1.065 275 L HN 0.247 nan 8.230 nan 0.000 0.457 276 S N 0.000 115.722 115.700 0.037 0.000 2.498 276 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 276 S CA 0.000 58.214 58.200 0.023 0.000 1.107 276 S CB 0.000 63.213 63.200 0.022 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517