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 2eim_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.540 177.584 -0.074 0.000 1.274 2 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 2 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 3 Y N -1.150 119.136 120.300 -0.024 0.000 2.630 3 Y HA 0.844 5.394 4.550 -0.000 0.000 0.337 3 Y C -2.704 173.182 175.900 -0.024 0.000 1.051 3 Y CA -3.227 54.857 58.100 -0.026 0.000 1.121 3 Y CB -0.119 38.332 38.460 -0.015 0.000 1.299 3 Y HN 0.415 nan 8.280 nan 0.000 0.498 4 P HA 0.126 nan 4.420 nan 0.000 0.265 4 P C -0.339 176.989 177.300 0.047 0.000 1.193 4 P CA 0.420 63.543 63.100 0.038 0.000 0.765 4 P CB 0.290 32.025 31.700 0.057 0.000 0.823 5 M N -1.358 118.231 119.600 -0.018 0.000 2.872 5 M HA -0.264 4.216 4.480 -0.000 0.000 0.200 5 M C 0.233 176.505 176.300 -0.045 0.000 0.582 5 M CA 0.781 56.072 55.300 -0.014 0.000 0.706 5 M CB -1.330 31.290 32.600 0.033 0.000 2.560 5 M HN 0.524 nan 8.290 nan 0.000 0.476 6 Q N 0.940 120.621 119.800 -0.199 0.000 2.330 6 Q HA 0.200 4.540 4.340 -0.000 0.000 0.279 6 Q C 0.748 176.640 176.000 -0.179 0.000 1.024 6 Q CA 0.137 55.737 55.803 -0.337 0.000 0.900 6 Q CB 0.690 28.942 28.738 -0.810 0.000 1.221 6 Q HN 0.615 nan 8.270 nan 0.000 0.396 7 L N 2.566 123.729 121.223 -0.100 0.000 2.467 7 L HA 0.349 4.689 4.340 -0.000 0.000 0.213 7 L C 1.082 177.882 176.870 -0.117 0.000 1.053 7 L CA 0.393 55.188 54.840 -0.075 0.000 0.847 7 L CB 0.128 42.183 42.059 -0.008 0.000 1.075 7 L HN 0.734 nan 8.230 nan 0.000 0.479 8 G N -0.807 107.931 108.800 -0.103 0.000 3.008 8 G HA2 0.414 4.374 3.960 -0.000 0.000 0.181 8 G HA3 0.414 4.374 3.960 -0.000 0.000 0.181 8 G C -0.897 173.849 174.900 -0.256 0.000 1.309 8 G CA -0.583 44.410 45.100 -0.179 0.000 1.009 8 G HN -0.169 nan 8.290 nan 0.000 0.584 9 F N 0.789 120.706 119.950 -0.055 0.000 2.410 9 F HA 0.267 4.794 4.527 -0.000 0.000 0.334 9 F C 1.276 177.067 175.800 -0.016 0.000 1.134 9 F CA -0.155 57.802 58.000 -0.071 0.000 1.227 9 F CB 0.876 39.820 39.000 -0.093 0.000 1.194 9 F HN 0.197 nan 8.300 nan 0.000 0.571 10 Q N 1.284 121.218 119.800 0.222 0.000 2.364 10 Q HA 0.034 4.374 4.340 -0.000 0.000 0.267 10 Q C -0.901 175.192 176.000 0.156 0.000 0.999 10 Q CA -0.503 55.406 55.803 0.176 0.000 0.886 10 Q CB 0.355 29.171 28.738 0.131 0.000 1.243 10 Q HN 0.459 nan 8.270 nan 0.000 0.415 11 D N 1.552 122.049 120.400 0.161 0.000 2.586 11 D HA 0.044 4.684 4.640 -0.000 0.000 0.234 11 D C -0.405 175.905 176.300 0.017 0.000 1.132 11 D CA 0.411 54.465 54.000 0.090 0.000 0.860 11 D CB 0.384 41.238 40.800 0.090 0.000 1.159 11 D HN 0.546 nan 8.370 nan 0.000 0.490 12 A N 3.071 125.875 122.820 -0.027 0.000 2.561 12 A HA 0.120 4.440 4.320 -0.000 0.000 0.251 12 A C 1.307 178.824 177.584 -0.112 0.000 1.062 12 A CA 0.218 52.202 52.037 -0.089 0.000 0.761 12 A CB 0.191 19.131 19.000 -0.101 0.000 0.986 12 A HN 0.619 nan 8.150 nan 0.000 0.510 13 T N 1.518 115.956 114.554 -0.194 0.000 3.033 13 T HA 0.082 4.432 4.350 -0.000 0.000 0.248 13 T C 1.180 175.752 174.700 -0.213 0.000 1.040 13 T CA 1.036 62.963 62.100 -0.289 0.000 1.133 13 T CB -0.101 68.370 68.868 -0.662 0.000 0.895 13 T HN 0.909 nan 8.240 nan 0.000 0.465 14 S N 1.264 116.856 115.700 -0.179 0.000 2.745 14 S HA 0.421 4.891 4.470 -0.000 0.000 0.292 14 S C -2.261 172.287 174.600 -0.088 0.000 1.133 14 S CA -1.386 56.739 58.200 -0.124 0.000 0.998 14 S CB 1.243 64.371 63.200 -0.120 0.000 1.087 14 S HN -0.108 nan 8.310 nan 0.000 0.551 15 P HA 0.081 nan 4.420 nan 0.000 0.220 15 P C 1.347 178.623 177.300 -0.040 0.000 1.152 15 P CA 0.314 63.393 63.100 -0.036 0.000 0.812 15 P CB 0.008 31.694 31.700 -0.024 0.000 0.792 16 I N -0.869 119.667 120.570 -0.057 0.000 2.142 16 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 16 I C 2.149 178.214 176.117 -0.088 0.000 1.078 16 I CA 1.717 62.979 61.300 -0.064 0.000 1.343 16 I CB -1.205 36.753 38.000 -0.070 0.000 1.046 16 I HN 0.024 nan 8.210 nan 0.000 0.405 17 M N 0.766 120.296 119.600 -0.117 0.000 2.202 17 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 17 M C 2.048 178.249 176.300 -0.164 0.000 1.063 17 M CA 1.689 56.891 55.300 -0.163 0.000 1.097 17 M CB -0.594 31.902 32.600 -0.173 0.000 1.382 17 M HN 0.199 nan 8.290 nan 0.000 0.413 18 E N -0.702 119.427 120.200 -0.118 0.000 2.051 18 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 18 E C 1.902 178.429 176.600 -0.122 0.000 0.991 18 E CA 1.379 57.704 56.400 -0.125 0.000 0.799 18 E CB -0.079 29.604 29.700 -0.029 0.000 0.748 18 E HN 0.484 nan 8.360 nan 0.000 0.449 19 E N 0.730 120.922 120.200 -0.014 0.000 2.065 19 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 19 E C 2.041 178.674 176.600 0.055 0.000 1.016 19 E CA 1.248 57.683 56.400 0.057 0.000 0.818 19 E CB -0.286 29.424 29.700 0.017 0.000 0.749 19 E HN 0.260 nan 8.360 nan 0.000 0.453 20 L N -0.239 120.971 121.223 -0.023 0.000 2.083 20 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 20 L C 2.542 179.394 176.870 -0.030 0.000 1.083 20 L CA 0.795 55.637 54.840 0.004 0.000 0.752 20 L CB -0.493 41.480 42.059 -0.143 0.000 0.899 20 L HN 0.210 nan 8.230 nan 0.000 0.433 21 L N -0.912 120.204 121.223 -0.178 0.000 2.012 21 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 21 L C 2.875 179.705 176.870 -0.067 0.000 1.073 21 L CA 1.189 55.932 54.840 -0.162 0.000 0.748 21 L CB -0.791 41.112 42.059 -0.260 0.000 0.891 21 L HN 0.381 nan 8.230 nan 0.000 0.431 22 H N -1.139 117.998 119.070 0.112 0.000 2.326 22 H HA -0.207 4.349 4.556 -0.000 0.000 0.301 22 H C 2.068 177.492 175.328 0.160 0.000 1.081 22 H CA 1.714 57.834 56.048 0.120 0.000 1.334 22 H CB -0.721 29.096 29.762 0.092 0.000 1.385 22 H HN 0.325 nan 8.280 nan 0.000 0.504 23 F N 1.483 121.521 119.950 0.147 0.000 2.161 23 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 23 F C 2.841 178.751 175.800 0.183 0.000 1.089 23 F CA 1.654 59.729 58.000 0.124 0.000 1.282 23 F CB -0.191 38.847 39.000 0.063 0.000 1.010 23 F HN 0.238 nan 8.300 nan 0.000 0.485 24 H N -0.331 118.639 119.070 -0.167 0.000 2.462 24 H HA -0.118 4.438 4.556 0.000 0.000 0.292 24 H C 1.327 176.586 175.328 -0.116 0.000 1.049 24 H CA 1.531 57.455 56.048 -0.208 0.000 1.334 24 H CB -0.125 29.680 29.762 0.072 0.000 1.404 24 H HN 0.318 nan 8.280 nan 0.000 0.544 25 D N -0.352 120.014 120.400 -0.056 0.000 2.149 25 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 25 D C 2.059 178.306 176.300 -0.089 0.000 0.972 25 D CA 1.026 54.989 54.000 -0.063 0.000 0.835 25 D CB -0.380 40.480 40.800 0.100 0.000 0.966 25 D HN 0.579 nan 8.370 nan 0.000 0.476 26 H N 0.536 119.527 119.070 -0.132 0.000 2.293 26 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 26 H C 1.840 177.045 175.328 -0.206 0.000 1.082 26 H CA 2.469 58.452 56.048 -0.107 0.000 1.308 26 H CB -0.135 29.613 29.762 -0.023 0.000 1.375 26 H HN -0.100 nan 8.280 nan 0.000 0.495 27 T N 0.785 115.129 114.554 -0.350 0.000 2.674 27 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 27 T C 1.998 176.452 174.700 -0.410 0.000 1.039 27 T CA 1.259 63.108 62.100 -0.419 0.000 1.150 27 T CB -0.486 68.037 68.868 -0.574 0.000 0.864 27 T HN 0.239 nan 8.240 nan 0.000 0.427 28 L N 0.984 121.894 121.223 -0.522 0.000 2.187 28 L HA 0.026 4.366 4.340 -0.000 0.000 0.213 28 L C 2.286 178.913 176.870 -0.405 0.000 1.100 28 L CA 1.558 56.052 54.840 -0.577 0.000 0.765 28 L CB -0.573 41.049 42.059 -0.729 0.000 0.904 28 L HN 0.284 nan 8.230 nan 0.000 0.437 29 M N -1.032 118.432 119.600 -0.225 0.000 2.086 29 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 29 M C 2.188 178.443 176.300 -0.076 0.000 1.067 29 M CA 2.053 57.318 55.300 -0.059 0.000 1.116 29 M CB -0.196 32.357 32.600 -0.078 0.000 1.348 29 M HN 0.313 nan 8.290 nan 0.000 0.407 30 I N -0.360 120.103 120.570 -0.177 0.000 2.163 30 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 30 I C 2.344 178.396 176.117 -0.108 0.000 1.085 30 I CA 1.238 62.455 61.300 -0.140 0.000 1.347 30 I CB -0.794 37.098 38.000 -0.179 0.000 1.044 30 I HN 0.163 nan 8.210 nan 0.000 0.408 31 V N 0.856 120.657 119.914 -0.188 0.000 2.324 31 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 31 V C 2.300 178.323 176.094 -0.119 0.000 1.060 31 V CA 2.154 64.332 62.300 -0.202 0.000 1.042 31 V CB -0.656 30.962 31.823 -0.342 0.000 0.650 31 V HN 0.293 nan 8.190 nan 0.000 0.450 32 F N -1.522 118.382 119.950 -0.076 0.000 2.146 32 F HA -0.183 4.344 4.527 0.000 0.000 0.298 32 F C 2.236 178.008 175.800 -0.046 0.000 1.096 32 F CA 0.757 58.722 58.000 -0.058 0.000 1.275 32 F CB -0.212 38.750 39.000 -0.062 0.000 1.008 32 F HN 0.141 nan 8.300 nan 0.000 0.480 33 L N 0.616 121.923 121.223 0.141 0.000 1.955 33 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 33 L C 2.247 179.149 176.870 0.054 0.000 1.072 33 L CA 1.809 56.690 54.840 0.068 0.000 0.755 33 L CB -1.148 40.927 42.059 0.026 0.000 0.888 33 L HN 0.090 nan 8.230 nan 0.000 0.432 34 I N -0.690 119.898 120.570 0.030 0.000 2.163 34 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 34 I C 2.586 178.721 176.117 0.030 0.000 1.085 34 I CA 1.627 62.938 61.300 0.018 0.000 1.347 34 I CB -0.511 37.484 38.000 -0.007 0.000 1.044 34 I HN 0.395 nan 8.210 nan 0.000 0.408 35 S N 0.217 115.944 115.700 0.044 0.000 2.399 35 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 35 S C 2.071 176.713 174.600 0.071 0.000 1.022 35 S CA 1.306 59.540 58.200 0.055 0.000 0.983 35 S CB -0.650 62.598 63.200 0.079 0.000 0.803 35 S HN 0.580 nan 8.310 nan 0.000 0.480 36 S N 1.729 117.479 115.700 0.084 0.000 2.406 36 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 36 S C 1.781 176.439 174.600 0.097 0.000 1.030 36 S CA 0.549 58.794 58.200 0.074 0.000 0.958 36 S CB -0.825 62.403 63.200 0.047 0.000 0.811 36 S HN 0.389 nan 8.310 nan 0.000 0.489 37 L N 2.441 123.717 121.223 0.088 0.000 1.971 37 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 37 L C 2.480 179.423 176.870 0.122 0.000 1.072 37 L CA 1.790 56.702 54.840 0.121 0.000 0.758 37 L CB -1.066 41.040 42.059 0.079 0.000 0.889 37 L HN 0.224 nan 8.230 nan 0.000 0.433 38 V N -0.349 119.599 119.914 0.056 0.000 2.252 38 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 38 V C 2.571 178.678 176.094 0.021 0.000 1.056 38 V CA 2.009 64.317 62.300 0.014 0.000 1.022 38 V CB -0.802 31.012 31.823 -0.015 0.000 0.641 38 V HN 0.582 nan 8.190 nan 0.000 0.445 39 L N -0.786 120.465 121.223 0.047 0.000 2.079 39 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 39 L C 2.233 179.147 176.870 0.074 0.000 1.081 39 L CA 2.123 56.990 54.840 0.047 0.000 0.752 39 L CB -0.891 41.201 42.059 0.055 0.000 0.896 39 L HN 0.505 nan 8.230 nan 0.000 0.433 40 Y N 0.087 120.384 120.300 -0.005 0.000 2.092 40 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 40 Y C 2.416 178.316 175.900 -0.001 0.000 1.126 40 Y CA 1.915 60.014 58.100 -0.002 0.000 1.111 40 Y CB -0.623 37.837 38.460 0.000 0.000 0.987 40 Y HN 0.165 nan 8.280 nan 0.000 0.489 41 I N 0.097 120.524 120.570 -0.238 0.000 2.185 41 I HA -0.407 3.763 4.170 -0.000 0.000 0.246 41 I C 2.470 178.437 176.117 -0.249 0.000 1.088 41 I CA 1.864 62.980 61.300 -0.306 0.000 1.347 41 I CB -0.490 37.453 38.000 -0.095 0.000 1.041 41 I HN 0.333 nan 8.210 nan 0.000 0.415 42 I N 0.513 120.992 120.570 -0.151 0.000 2.099 42 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 42 I C 2.738 178.776 176.117 -0.131 0.000 1.066 42 I CA 1.989 63.223 61.300 -0.110 0.000 1.324 42 I CB -0.463 37.499 38.000 -0.063 0.000 1.037 42 I HN 0.338 nan 8.210 nan 0.000 0.401 43 S N 0.979 116.596 115.700 -0.139 0.000 2.440 43 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 43 S C 1.882 176.374 174.600 -0.181 0.000 1.010 43 S CA 0.982 59.113 58.200 -0.115 0.000 0.972 43 S CB -0.683 62.495 63.200 -0.038 0.000 0.774 43 S HN 0.380 nan 8.310 nan 0.000 0.501 44 L N 1.210 122.226 121.223 -0.345 0.000 2.044 44 L HA 0.154 4.494 4.340 -0.000 0.000 0.205 44 L C 2.393 179.168 176.870 -0.158 0.000 1.075 44 L CA 1.730 56.374 54.840 -0.327 0.000 0.747 44 L CB -0.734 41.007 42.059 -0.529 0.000 0.903 44 L HN 0.200 nan 8.230 nan 0.000 0.435 45 M N -0.875 118.644 119.600 -0.136 0.000 2.279 45 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 45 M C 2.070 178.338 176.300 -0.052 0.000 1.062 45 M CA 1.453 56.708 55.300 -0.074 0.000 1.099 45 M CB -1.005 31.557 32.600 -0.064 0.000 1.394 45 M HN 0.294 nan 8.290 nan 0.000 0.426 46 L N -0.085 121.102 121.223 -0.059 0.000 2.592 46 L HA 0.026 4.366 4.340 -0.000 0.000 0.227 46 L C 1.102 177.955 176.870 -0.028 0.000 1.127 46 L CA 0.381 55.199 54.840 -0.038 0.000 0.884 46 L CB -0.517 41.520 42.059 -0.037 0.000 1.065 46 L HN 0.305 nan 8.230 nan 0.000 0.457 47 T N -3.898 110.637 114.554 -0.032 0.000 3.242 47 T HA 0.224 4.574 4.350 -0.000 0.000 0.253 47 T C 0.218 174.914 174.700 -0.007 0.000 0.946 47 T CA -0.326 61.765 62.100 -0.016 0.000 0.944 47 T CB 0.174 69.034 68.868 -0.013 0.000 1.122 47 T HN 0.027 nan 8.240 nan 0.000 0.546 48 T N 0.185 114.735 114.554 -0.006 0.000 3.097 48 T HA 0.357 4.707 4.350 -0.000 0.000 0.332 48 T C 0.224 174.927 174.700 0.004 0.000 1.269 48 T CA -0.709 61.392 62.100 0.002 0.000 1.076 48 T CB 1.423 70.293 68.868 0.004 0.000 1.209 48 T HN -0.098 nan 8.240 nan 0.000 0.474 49 K N 2.652 123.056 120.400 0.007 0.000 2.305 49 K HA 0.252 4.572 4.320 -0.000 0.000 0.199 49 K C 0.925 177.532 176.600 0.012 0.000 1.047 49 K CA 0.236 56.527 56.287 0.008 0.000 0.976 49 K CB -0.134 32.370 32.500 0.007 0.000 0.765 49 K HN 0.593 nan 8.250 nan 0.000 0.474 50 L N 2.165 123.396 121.223 0.014 0.000 2.485 50 L HA -0.008 4.332 4.340 -0.000 0.000 0.275 50 L C 0.785 177.673 176.870 0.030 0.000 1.207 50 L CA 0.306 55.157 54.840 0.019 0.000 0.855 50 L CB 0.308 42.379 42.059 0.020 0.000 1.114 50 L HN 0.163 nan 8.230 nan 0.000 0.485 51 T N -1.100 113.477 114.554 0.039 0.000 2.883 51 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 51 T C -0.878 173.891 174.700 0.115 0.000 1.117 51 T CA -0.762 61.377 62.100 0.064 0.000 1.006 51 T CB 1.888 70.784 68.868 0.046 0.000 1.191 51 T HN 0.772 nan 8.240 nan 0.000 0.508 52 H N 0.635 119.707 119.070 0.003 0.000 3.139 52 H HA 0.340 4.896 4.556 0.000 0.000 0.322 52 H C 0.142 175.473 175.328 0.005 0.000 1.345 52 H CA -0.474 55.576 56.048 0.004 0.000 1.637 52 H CB 0.918 30.683 29.762 0.005 0.000 1.959 52 H HN 0.890 nan 8.280 nan 0.000 0.586 53 T N 0.664 115.341 114.554 0.205 0.000 3.069 53 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 53 T C 0.999 175.748 174.700 0.081 0.000 1.053 53 T CA 0.185 62.336 62.100 0.084 0.000 0.964 53 T CB 0.162 69.063 68.868 0.054 0.000 1.005 53 T HN 0.415 nan 8.240 nan 0.000 0.532 54 S N 1.273 117.086 115.700 0.188 0.000 2.661 54 S HA 0.368 4.838 4.470 -0.000 0.000 0.265 54 S C 0.190 174.814 174.600 0.040 0.000 1.225 54 S CA -0.539 57.737 58.200 0.125 0.000 0.986 54 S CB 0.169 63.472 63.200 0.171 0.000 1.008 54 S HN 0.246 nan 8.310 nan 0.000 0.565 55 T N 2.642 117.219 114.554 0.038 0.000 2.867 55 T HA 0.216 4.566 4.350 -0.000 0.000 0.297 55 T C 0.008 174.703 174.700 -0.009 0.000 0.989 55 T CA 0.452 62.553 62.100 0.003 0.000 1.159 55 T CB -0.461 68.415 68.868 0.013 0.000 0.928 55 T HN 0.501 nan 8.240 nan 0.000 0.538 56 M N 3.072 122.633 119.600 -0.065 0.000 2.300 56 M HA 0.318 4.798 4.480 -0.000 0.000 0.348 56 M C 0.265 176.543 176.300 -0.037 0.000 1.151 56 M CA -0.792 54.462 55.300 -0.076 0.000 1.046 56 M CB 1.273 33.785 32.600 -0.147 0.000 1.647 56 M HN 0.508 nan 8.290 nan 0.000 0.451 57 D N 1.366 121.750 120.400 -0.028 0.000 2.256 57 D HA 0.412 5.051 4.640 -0.000 0.000 0.250 57 D C -0.083 176.180 176.300 -0.061 0.000 1.093 57 D CA 0.058 54.038 54.000 -0.033 0.000 0.882 57 D CB 1.900 42.684 40.800 -0.026 0.000 1.185 57 D HN 0.779 nan 8.370 nan 0.000 0.437 58 A N 3.495 126.277 122.820 -0.063 0.000 2.035 58 A HA -0.054 4.266 4.320 -0.000 0.000 0.208 58 A C 1.301 178.802 177.584 -0.138 0.000 1.206 58 A CA 0.083 52.057 52.037 -0.105 0.000 0.773 58 A CB -0.024 18.947 19.000 -0.048 0.000 0.878 58 A HN 0.510 nan 8.150 nan 0.000 0.469 59 Q N 1.290 121.037 119.800 -0.089 0.000 2.912 59 Q HA 0.111 4.451 4.340 -0.000 0.000 0.231 59 Q C 0.053 175.989 176.000 -0.105 0.000 1.304 59 Q CA 1.279 57.030 55.803 -0.087 0.000 0.894 59 Q CB -0.771 27.938 28.738 -0.050 0.000 1.757 59 Q HN 0.765 nan 8.270 nan 0.000 0.521 60 E N -1.510 118.592 120.200 -0.163 0.000 2.476 60 E HA -0.028 4.322 4.350 -0.000 0.000 0.267 60 E C 0.752 177.206 176.600 -0.243 0.000 1.111 60 E CA 0.241 56.546 56.400 -0.159 0.000 1.903 60 E CB -0.596 29.029 29.700 -0.125 0.000 3.037 60 E HN 0.062 nan 8.360 nan 0.000 1.041 61 V N 1.832 121.524 119.914 -0.369 0.000 2.809 61 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 61 V C 1.475 176.999 176.094 -0.950 0.000 1.080 61 V CA 2.037 63.978 62.300 -0.597 0.000 1.102 61 V CB -0.180 31.207 31.823 -0.728 0.000 0.705 61 V HN 0.307 nan 8.190 nan 0.000 0.475 62 E N -0.331 119.409 120.200 -0.766 0.000 2.208 62 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 62 E C 2.092 178.530 176.600 -0.269 0.000 0.988 62 E CA 1.580 57.588 56.400 -0.653 0.000 0.828 62 E CB -0.165 29.390 29.700 -0.242 0.000 0.763 62 E HN 0.678 nan 8.360 nan 0.000 0.478 63 T N 1.565 115.994 114.554 -0.208 0.000 2.777 63 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 63 T C 2.099 176.767 174.700 -0.053 0.000 1.040 63 T CA 0.684 62.731 62.100 -0.088 0.000 1.141 63 T CB -0.140 68.683 68.868 -0.077 0.000 0.868 63 T HN 0.092 nan 8.240 nan 0.000 0.444 64 I N 0.662 121.170 120.570 -0.103 0.000 2.076 64 I HA -0.154 4.016 4.170 -0.000 0.000 0.237 64 I C 2.129 178.319 176.117 0.122 0.000 1.059 64 I CA 1.438 62.730 61.300 -0.013 0.000 1.317 64 I CB -0.407 37.568 38.000 -0.041 0.000 1.037 64 I HN 0.512 nan 8.210 nan 0.000 0.398 65 W N 0.765 122.069 121.300 0.008 0.000 3.468 65 W HA 0.242 4.902 4.660 -0.000 0.000 0.327 65 W C 0.894 177.418 176.519 0.007 0.000 1.259 65 W CA -0.200 57.150 57.345 0.008 0.000 1.706 65 W CB -1.378 28.086 29.460 0.006 0.000 1.007 65 W HN -0.162 nan 8.180 nan 0.000 0.764 66 T N -0.160 114.546 114.554 0.254 0.000 3.250 66 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 66 T C 1.745 176.507 174.700 0.103 0.000 0.973 66 T CA 0.264 62.464 62.100 0.168 0.000 1.040 66 T CB 0.120 69.066 68.868 0.130 0.000 1.167 66 T HN -0.068 nan 8.240 nan 0.000 0.471 67 I N 1.776 122.395 120.570 0.082 0.000 2.202 67 I HA -0.008 4.162 4.170 -0.000 0.000 0.242 67 I C 2.236 178.391 176.117 0.064 0.000 1.091 67 I CA 1.096 62.431 61.300 0.058 0.000 1.368 67 I CB -1.100 36.924 38.000 0.039 0.000 1.058 67 I HN 0.193 nan 8.210 nan 0.000 0.410 68 L N 1.150 122.420 121.223 0.079 0.000 1.956 68 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 68 L C -0.239 176.671 176.870 0.067 0.000 1.073 68 L CA 2.685 57.570 54.840 0.075 0.000 0.762 68 L CB -2.107 40.010 42.059 0.097 0.000 0.889 68 L HN 0.115 nan 8.230 nan 0.000 0.433 69 P HA -0.146 nan 4.420 nan 0.000 0.216 69 P C 1.475 178.805 177.300 0.050 0.000 1.150 69 P CA 1.776 64.908 63.100 0.054 0.000 0.837 69 P CB -0.093 31.638 31.700 0.052 0.000 0.786 70 A N -0.695 122.158 122.820 0.055 0.000 1.908 70 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 70 A C 2.196 179.809 177.584 0.048 0.000 1.181 70 A CA 1.500 53.566 52.037 0.049 0.000 0.627 70 A CB -1.605 17.424 19.000 0.047 0.000 0.818 70 A HN 0.112 nan 8.150 nan 0.000 0.445 71 I N -0.317 120.281 120.570 0.048 0.000 2.163 71 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 71 I C 2.271 178.421 176.117 0.054 0.000 1.081 71 I CA 1.407 62.736 61.300 0.048 0.000 1.353 71 I CB -0.368 37.659 38.000 0.045 0.000 1.054 71 I HN 0.297 nan 8.210 nan 0.000 0.407 72 I N 0.676 121.276 120.570 0.050 0.000 2.315 72 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 72 I C 2.396 178.550 176.117 0.062 0.000 1.125 72 I CA 1.459 62.788 61.300 0.048 0.000 1.392 72 I CB -0.351 37.667 38.000 0.029 0.000 1.065 72 I HN 0.257 nan 8.210 nan 0.000 0.424 73 L N 0.232 121.491 121.223 0.059 0.000 2.072 73 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 73 L C 2.466 179.387 176.870 0.084 0.000 1.079 73 L CA 1.267 56.148 54.840 0.069 0.000 0.752 73 L CB -0.439 41.653 42.059 0.055 0.000 0.906 73 L HN 0.185 nan 8.230 nan 0.000 0.436 74 I N -0.496 120.117 120.570 0.072 0.000 2.493 74 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 74 I C 2.018 178.190 176.117 0.092 0.000 1.160 74 I CA 0.766 62.108 61.300 0.069 0.000 1.445 74 I CB -0.146 37.885 38.000 0.051 0.000 1.086 74 I HN 0.192 nan 8.210 nan 0.000 0.433 75 L N 0.023 121.316 121.223 0.117 0.000 2.478 75 L HA -0.005 4.335 4.340 -0.000 0.000 0.223 75 L C 1.985 179.032 176.870 0.295 0.000 1.140 75 L CA 1.572 56.517 54.840 0.174 0.000 0.842 75 L CB -0.360 41.798 42.059 0.165 0.000 0.953 75 L HN 0.217 nan 8.230 nan 0.000 0.452 76 I N -2.238 118.486 120.570 0.257 0.000 3.616 76 I HA 0.044 4.214 4.170 -0.000 0.000 0.296 76 I C 2.346 178.630 176.117 0.279 0.000 1.226 76 I CA 0.647 62.171 61.300 0.373 0.000 1.394 76 I CB -0.272 37.903 38.000 0.292 0.000 1.171 76 I HN 0.067 nan 8.210 nan 0.000 0.442 77 A N 1.298 124.211 122.820 0.155 0.000 1.930 77 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 77 A C 2.143 179.742 177.584 0.024 0.000 1.175 77 A CA 1.299 53.384 52.037 0.079 0.000 0.627 77 A CB -0.471 18.568 19.000 0.064 0.000 0.815 77 A HN 0.230 nan 8.150 nan 0.000 0.443 78 L N 0.278 121.521 121.223 0.032 0.000 1.970 78 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 78 L C -0.133 176.701 176.870 -0.060 0.000 1.071 78 L CA 2.480 57.316 54.840 -0.007 0.000 0.751 78 L CB -1.995 40.066 42.059 0.004 0.000 0.889 78 L HN 0.284 nan 8.230 nan 0.000 0.432 79 P HA -0.106 nan 4.420 nan 0.000 0.221 79 P C 1.876 178.923 177.300 -0.421 0.000 1.150 79 P CA 1.339 64.337 63.100 -0.169 0.000 0.800 79 P CB 0.157 31.797 31.700 -0.098 0.000 0.787 80 S N -0.542 114.819 115.700 -0.565 0.000 2.383 80 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 80 S C 1.973 176.372 174.600 -0.335 0.000 1.026 80 S CA 0.647 58.366 58.200 -0.802 0.000 0.981 80 S CB -0.790 62.082 63.200 -0.546 0.000 0.818 80 S HN 0.024 nan 8.310 nan 0.000 0.472 81 L N 0.912 122.051 121.223 -0.141 0.000 2.179 81 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 81 L C 2.821 179.747 176.870 0.093 0.000 1.096 81 L CA 0.957 55.815 54.840 0.029 0.000 0.779 81 L CB -0.563 41.551 42.059 0.092 0.000 0.922 81 L HN 0.344 nan 8.230 nan 0.000 0.443 82 R N 1.338 121.830 120.500 -0.013 0.000 2.080 82 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 82 R C 2.255 178.552 176.300 -0.005 0.000 1.137 82 R CA 1.809 57.908 56.100 -0.001 0.000 0.943 82 R CB -0.336 29.936 30.300 -0.048 0.000 0.846 82 R HN 0.258 nan 8.270 nan 0.000 0.431 83 I N 1.020 121.533 120.570 -0.096 0.000 2.286 83 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 83 I C 2.404 178.459 176.117 -0.103 0.000 1.115 83 I CA 0.714 61.947 61.300 -0.110 0.000 1.392 83 I CB -0.233 37.651 38.000 -0.193 0.000 1.065 83 I HN 0.287 nan 8.210 nan 0.000 0.418 84 L N -0.050 121.101 121.223 -0.119 0.000 2.056 84 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 84 L C 2.263 178.969 176.870 -0.273 0.000 1.078 84 L CA 1.936 56.660 54.840 -0.193 0.000 0.749 84 L CB -0.642 41.279 42.059 -0.229 0.000 0.901 84 L HN 0.119 nan 8.230 nan 0.000 0.433 85 Y N -1.474 118.784 120.300 -0.070 0.000 2.457 85 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 85 Y C 2.486 178.357 175.900 -0.049 0.000 1.125 85 Y CA 1.379 59.447 58.100 -0.053 0.000 1.254 85 Y CB -0.198 38.232 38.460 -0.049 0.000 1.012 85 Y HN 0.223 nan 8.280 nan 0.000 0.555 86 M N -0.619 119.012 119.600 0.052 0.000 2.099 86 M HA -0.255 4.225 4.480 -0.000 0.000 0.262 86 M C 1.956 178.243 176.300 -0.022 0.000 1.067 86 M CA 1.776 57.085 55.300 0.014 0.000 1.124 86 M CB -0.096 32.500 32.600 -0.007 0.000 1.353 86 M HN 0.279 nan 8.290 nan 0.000 0.410 87 M N -0.571 118.994 119.600 -0.058 0.000 2.202 87 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 87 M C 1.254 177.514 176.300 -0.068 0.000 1.063 87 M CA 1.700 56.959 55.300 -0.069 0.000 1.097 87 M CB -0.699 31.845 32.600 -0.092 0.000 1.382 87 M HN 0.288 nan 8.290 nan 0.000 0.413 88 D N 0.400 120.751 120.400 -0.083 0.000 2.347 88 D HA -0.020 4.620 4.640 -0.000 0.000 0.213 88 D C 0.007 176.293 176.300 -0.024 0.000 0.985 88 D CA 0.175 54.133 54.000 -0.071 0.000 0.879 88 D CB 0.263 40.991 40.800 -0.121 0.000 0.919 88 D HN 0.276 nan 8.370 nan 0.000 0.526 89 E N 0.417 120.614 120.200 -0.006 0.000 2.568 89 E HA -0.046 4.304 4.350 -0.000 0.000 0.262 89 E C 0.175 176.772 176.600 -0.005 0.000 0.961 89 E CA 0.064 56.468 56.400 0.007 0.000 0.945 89 E CB 0.779 30.483 29.700 0.006 0.000 0.924 89 E HN 0.326 nan 8.360 nan 0.000 0.467 90 I N 3.717 124.287 120.570 -0.001 0.000 2.668 90 I HA -0.140 4.030 4.170 -0.000 0.000 0.285 90 I C 1.282 177.394 176.117 -0.008 0.000 1.168 90 I CA 0.481 61.778 61.300 -0.006 0.000 1.424 90 I CB 0.008 38.007 38.000 -0.002 0.000 1.377 90 I HN 0.522 nan 8.210 nan 0.000 0.560 91 N N 4.923 123.615 118.700 -0.013 0.000 2.317 91 N HA 0.019 4.759 4.740 -0.000 0.000 0.199 91 N C -0.293 175.210 175.510 -0.012 0.000 1.145 91 N CA -0.107 52.934 53.050 -0.014 0.000 0.882 91 N CB 0.187 38.662 38.487 -0.021 0.000 1.113 91 N HN 0.577 nan 8.380 nan 0.000 0.486 92 N N 2.545 121.238 118.700 -0.012 0.000 2.527 92 N HA -0.080 4.660 4.740 -0.000 0.000 0.293 92 N C -2.510 172.994 175.510 -0.009 0.000 1.283 92 N CA 0.503 53.548 53.050 -0.009 0.000 0.702 92 N CB -0.093 38.392 38.487 -0.002 0.000 0.937 92 N HN 0.346 nan 8.380 nan 0.000 0.536 93 P HA 0.178 nan 4.420 nan 0.000 0.274 93 P C 0.261 177.558 177.300 -0.005 0.000 1.246 93 P CA -0.291 62.798 63.100 -0.019 0.000 0.795 93 P CB 0.667 32.345 31.700 -0.036 0.000 1.006 94 S N -0.645 115.055 115.700 0.001 0.000 2.523 94 S HA 0.306 4.776 4.470 -0.000 0.000 0.217 94 S C 0.427 175.053 174.600 0.044 0.000 0.996 94 S CA -0.175 58.045 58.200 0.033 0.000 0.921 94 S CB -0.211 63.015 63.200 0.043 0.000 0.829 94 S HN 0.424 nan 8.310 nan 0.000 0.495 95 L N 0.606 121.830 121.223 0.001 0.000 2.506 95 L HA 0.666 5.006 4.340 -0.000 0.000 0.257 95 L C -1.790 175.049 176.870 -0.051 0.000 0.964 95 L CA 0.019 54.860 54.840 0.002 0.000 0.836 95 L CB 1.968 44.030 42.059 0.005 0.000 1.384 95 L HN -0.050 nan 8.230 nan 0.000 0.410 96 T N 3.322 117.839 114.554 -0.063 0.000 2.841 96 T HA 0.771 5.121 4.350 -0.000 0.000 0.285 96 T C -1.241 173.372 174.700 -0.145 0.000 0.991 96 T CA -0.389 61.648 62.100 -0.105 0.000 0.966 96 T CB 1.533 70.344 68.868 -0.094 0.000 0.962 96 T HN 0.430 nan 8.240 nan 0.000 0.438 97 V N 3.947 123.716 119.914 -0.242 0.000 2.656 97 V HA 0.529 4.649 4.120 -0.000 0.000 0.307 97 V C -0.331 175.567 176.094 -0.328 0.000 1.051 97 V CA -1.077 60.990 62.300 -0.388 0.000 0.893 97 V CB 2.157 33.569 31.823 -0.685 0.000 0.999 97 V HN 0.716 nan 8.190 nan 0.000 0.426 98 K N 1.452 121.693 120.400 -0.265 0.000 2.156 98 K HA 0.778 5.098 4.320 -0.000 0.000 0.250 98 K C -0.474 175.979 176.600 -0.245 0.000 0.955 98 K CA -0.494 55.653 56.287 -0.233 0.000 0.855 98 K CB 2.062 34.472 32.500 -0.150 0.000 1.101 98 K HN 0.725 nan 8.250 nan 0.000 0.434 99 T N 1.488 115.849 114.554 -0.321 0.000 2.909 99 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 99 T C -1.480 173.051 174.700 -0.281 0.000 1.073 99 T CA -0.860 60.995 62.100 -0.408 0.000 0.999 99 T CB 0.767 69.217 68.868 -0.696 0.000 1.098 99 T HN 0.316 nan 8.240 nan 0.000 0.477 100 M N 3.122 122.563 119.600 -0.266 0.000 2.327 100 M HA 0.428 4.908 4.480 -0.000 0.000 0.298 100 M C 0.478 176.442 176.300 -0.559 0.000 1.065 100 M CA -0.647 54.453 55.300 -0.334 0.000 0.916 100 M CB 1.240 33.622 32.600 -0.363 0.000 1.630 100 M HN 0.817 nan 8.290 nan 0.000 0.442 101 G N 2.866 111.274 108.800 -0.653 0.000 2.415 101 G HA2 0.556 4.516 3.960 -0.000 0.000 0.269 101 G HA3 0.556 4.516 3.960 -0.000 0.000 0.269 101 G C -0.659 173.324 174.900 -1.528 0.000 1.209 101 G CA -0.068 44.251 45.100 -1.302 0.000 0.835 101 G HN 0.747 nan 8.290 nan 0.000 0.534 102 H N 0.480 118.669 119.070 -1.468 0.000 3.012 102 H HA 0.259 4.815 4.556 -0.000 0.000 0.367 102 H C -0.765 173.934 175.328 -1.048 0.000 1.211 102 H CA -0.570 54.800 56.048 -1.129 0.000 1.139 102 H CB 1.993 30.799 29.762 -1.594 0.000 1.838 102 H HN 0.451 nan 8.280 nan 0.000 0.550 103 Q N 1.451 120.879 119.800 -0.620 0.000 2.377 103 Q HA 0.124 4.464 4.340 -0.000 0.000 0.249 103 Q C -0.719 175.058 176.000 -0.372 0.000 1.005 103 Q CA -0.122 55.023 55.803 -1.096 0.000 0.912 103 Q CB 1.056 28.946 28.738 -1.413 0.000 1.223 103 Q HN 0.389 nan 8.270 nan 0.000 0.459 104 W N 5.697 127.134 121.300 0.228 0.000 2.387 104 W HA 0.207 4.867 4.660 -0.000 0.000 0.285 104 W C -1.153 175.402 176.519 0.060 0.000 1.011 104 W CA -0.507 56.886 57.345 0.080 0.000 1.576 104 W CB 0.583 30.154 29.460 0.186 0.000 1.540 104 W HN 0.577 nan 8.180 nan 0.000 0.383 105 Y N -0.761 119.356 120.300 -0.306 0.000 2.779 105 Y HA 0.623 5.173 4.550 -0.000 0.000 0.340 105 Y C -1.929 173.647 175.900 -0.540 0.000 1.252 105 Y CA -2.559 55.284 58.100 -0.428 0.000 1.072 105 Y CB 0.562 38.482 38.460 -0.901 0.000 1.343 105 Y HN 0.014 nan 8.280 nan 0.000 0.450 106 W N 1.861 123.088 121.300 -0.121 0.000 2.632 106 W HA 0.731 5.391 4.660 0.000 0.000 0.328 106 W C -0.624 175.715 176.519 -0.299 0.000 1.044 106 W CA -0.631 56.531 57.345 -0.306 0.000 1.225 106 W CB 2.426 31.754 29.460 -0.219 0.000 1.396 106 W HN 0.714 nan 8.180 nan 0.000 0.499 107 S N 1.660 117.253 115.700 -0.179 0.000 2.537 107 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 107 S C -1.403 172.854 174.600 -0.572 0.000 1.092 107 S CA -0.750 57.361 58.200 -0.147 0.000 1.048 107 S CB 1.286 64.563 63.200 0.128 0.000 1.053 107 S HN 0.376 nan 8.310 nan 0.000 0.501 108 Y N -0.034 120.110 120.300 -0.260 0.000 2.499 108 Y HA 0.568 5.118 4.550 -0.000 0.000 0.347 108 Y C -0.013 175.762 175.900 -0.208 0.000 0.987 108 Y CA -0.891 57.001 58.100 -0.347 0.000 1.044 108 Y CB 2.101 40.248 38.460 -0.520 0.000 1.245 108 Y HN 0.708 nan 8.280 nan 0.000 0.461 109 E N 2.379 122.610 120.200 0.052 0.000 2.316 109 E HA 0.267 4.617 4.350 -0.000 0.000 0.254 109 E C -1.901 174.818 176.600 0.199 0.000 0.902 109 E CA -0.617 55.872 56.400 0.149 0.000 0.801 109 E CB 1.367 31.097 29.700 0.049 0.000 1.270 109 E HN 0.585 nan 8.360 nan 0.000 0.414 110 Y N 1.508 121.894 120.300 0.145 0.000 2.434 110 Y HA 0.204 4.754 4.550 -0.000 0.000 0.341 110 Y C 1.196 177.160 175.900 0.107 0.000 0.965 110 Y CA -0.728 57.468 58.100 0.161 0.000 1.205 110 Y CB 1.177 39.827 38.460 0.317 0.000 1.121 110 Y HN 0.462 nan 8.280 nan 0.000 0.507 111 T N -2.886 111.767 114.554 0.166 0.000 3.252 111 T HA 0.082 4.432 4.350 -0.000 0.000 0.286 111 T C 0.549 175.247 174.700 -0.003 0.000 1.013 111 T CA -0.379 61.775 62.100 0.089 0.000 0.914 111 T CB -0.005 68.900 68.868 0.062 0.000 1.131 111 T HN 0.383 nan 8.240 nan 0.000 0.529 112 D N 1.637 121.981 120.400 -0.093 0.000 2.092 112 D HA -0.070 4.570 4.640 -0.000 0.000 0.193 112 D C 0.998 177.087 176.300 -0.352 0.000 0.994 112 D CA 1.858 55.651 54.000 -0.346 0.000 0.828 112 D CB 0.003 40.394 40.800 -0.682 0.000 0.963 112 D HN 0.609 nan 8.370 nan 0.000 0.450 113 Y N 0.016 120.369 120.300 0.089 0.000 2.583 113 Y HA 0.254 4.804 4.550 -0.000 0.000 0.270 113 Y C 1.116 177.043 175.900 0.044 0.000 1.113 113 Y CA -0.311 57.824 58.100 0.058 0.000 1.307 113 Y CB -0.271 38.219 38.460 0.051 0.000 1.369 113 Y HN -0.294 nan 8.280 nan 0.000 0.506 114 E N 1.533 121.880 120.200 0.245 0.000 2.318 114 E HA 0.134 4.484 4.350 -0.000 0.000 0.265 114 E C -1.073 175.590 176.600 0.104 0.000 1.069 114 E CA -0.208 56.268 56.400 0.126 0.000 0.893 114 E CB 0.861 30.604 29.700 0.073 0.000 1.076 114 E HN 0.201 nan 8.360 nan 0.000 0.414 115 D N 1.559 122.004 120.400 0.075 0.000 2.741 115 D HA 0.150 4.790 4.640 -0.000 0.000 0.233 115 D C -0.515 175.839 176.300 0.091 0.000 1.160 115 D CA -0.313 53.735 54.000 0.081 0.000 1.003 115 D CB -0.304 40.533 40.800 0.062 0.000 1.064 115 D HN 0.042 nan 8.370 nan 0.000 0.503 116 L N 1.606 122.901 121.223 0.121 0.000 2.326 116 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 116 L C -0.146 176.877 176.870 0.254 0.000 1.092 116 L CA -0.091 54.835 54.840 0.143 0.000 0.810 116 L CB 0.830 42.931 42.059 0.071 0.000 1.153 116 L HN 0.210 nan 8.230 nan 0.000 0.439 117 S N 4.076 119.951 115.700 0.291 0.000 2.558 117 S HA 0.793 5.263 4.470 -0.000 0.000 0.277 117 S C -0.978 173.871 174.600 0.414 0.000 1.143 117 S CA -0.712 57.665 58.200 0.295 0.000 0.865 117 S CB 0.669 63.975 63.200 0.176 0.000 1.102 117 S HN 0.939 nan 8.310 nan 0.000 0.454 118 F N -0.739 119.394 119.950 0.305 0.000 2.741 118 F HA 0.861 5.388 4.527 -0.000 0.000 0.313 118 F C -1.640 174.363 175.800 0.337 0.000 1.153 118 F CA -0.993 57.183 58.000 0.292 0.000 0.931 118 F CB 0.397 39.586 39.000 0.313 0.000 1.335 118 F HN 0.434 nan 8.300 nan 0.000 0.460 119 D N 0.617 121.367 120.400 0.584 0.000 2.198 119 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 119 D C -1.212 175.485 176.300 0.663 0.000 1.010 119 D CA -0.403 53.894 54.000 0.494 0.000 0.880 119 D CB 1.989 42.996 40.800 0.345 0.000 1.209 119 D HN 0.621 nan 8.370 nan 0.000 0.451 120 S N 1.490 117.541 115.700 0.585 0.000 2.640 120 S HA 0.481 4.951 4.470 -0.000 0.000 0.320 120 S C -1.467 173.401 174.600 0.446 0.000 1.097 120 S CA -0.565 58.016 58.200 0.636 0.000 1.092 120 S CB -0.081 63.618 63.200 0.832 0.000 0.988 120 S HN 0.267 nan 8.310 nan 0.000 0.470 121 Y N 2.603 123.120 120.300 0.362 0.000 2.528 121 Y HA 0.475 5.025 4.550 -0.000 0.000 0.335 121 Y C 0.510 176.572 175.900 0.270 0.000 1.093 121 Y CA -1.119 57.160 58.100 0.298 0.000 1.134 121 Y CB 1.523 40.085 38.460 0.170 0.000 1.253 121 Y HN 0.541 nan 8.280 nan 0.000 0.478 122 M N 3.679 123.549 119.600 0.450 0.000 2.188 122 M HA 0.237 4.717 4.480 -0.000 0.000 0.354 122 M C -1.031 175.423 176.300 0.258 0.000 1.342 122 M CA -0.428 55.073 55.300 0.336 0.000 1.117 122 M CB 0.199 32.996 32.600 0.329 0.000 1.670 122 M HN 0.452 nan 8.290 nan 0.000 0.466 123 I N 8.220 128.913 120.570 0.206 0.000 2.505 123 I HA 0.169 4.339 4.170 -0.000 0.000 0.287 123 I C -1.972 174.208 176.117 0.105 0.000 1.104 123 I CA -1.993 59.390 61.300 0.139 0.000 1.387 123 I CB -0.217 37.858 38.000 0.124 0.000 1.404 123 I HN 0.484 nan 8.210 nan 0.000 0.528 124 P HA 0.037 nan 4.420 nan 0.000 0.267 124 P C 1.078 178.392 177.300 0.024 0.000 1.201 124 P CA 0.208 63.323 63.100 0.025 0.000 0.775 124 P CB 0.520 32.220 31.700 -0.001 0.000 0.854 125 T N 0.238 114.796 114.554 0.006 0.000 2.759 125 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 125 T C 1.784 176.487 174.700 0.006 0.000 1.042 125 T CA 2.166 64.272 62.100 0.010 0.000 1.140 125 T CB -0.681 68.184 68.868 -0.004 0.000 0.864 125 T HN 0.608 nan 8.240 nan 0.000 0.455 126 S N 1.707 117.405 115.700 -0.005 0.000 2.402 126 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 126 S C 1.455 176.057 174.600 0.003 0.000 1.021 126 S CA 0.719 58.916 58.200 -0.005 0.000 0.974 126 S CB -0.318 62.874 63.200 -0.013 0.000 0.800 126 S HN 0.597 nan 8.310 nan 0.000 0.484 127 E N 0.855 121.060 120.200 0.008 0.000 2.335 127 E HA 0.331 4.681 4.350 -0.000 0.000 0.191 127 E C -0.701 175.915 176.600 0.026 0.000 1.077 127 E CA -0.264 56.145 56.400 0.015 0.000 1.010 127 E CB 0.069 29.778 29.700 0.014 0.000 1.141 127 E HN 0.517 nan 8.360 nan 0.000 0.452 128 L N 1.756 122.995 121.223 0.027 0.000 2.305 128 L HA 0.237 4.577 4.340 -0.000 0.000 0.281 128 L C 0.236 177.122 176.870 0.027 0.000 1.085 128 L CA -0.392 54.468 54.840 0.034 0.000 0.813 128 L CB 0.865 42.945 42.059 0.035 0.000 1.157 128 L HN -0.081 nan 8.230 nan 0.000 0.436 129 K N 4.102 124.521 120.400 0.030 0.000 2.218 129 K HA 0.293 4.613 4.320 -0.000 0.000 0.276 129 K C -2.319 174.293 176.600 0.021 0.000 1.022 129 K CA -1.668 54.633 56.287 0.024 0.000 0.946 129 K CB 0.258 32.773 32.500 0.026 0.000 1.000 129 K HN 0.257 nan 8.250 nan 0.000 0.468 130 P HA -0.147 nan 4.420 nan 0.000 0.257 130 P C 0.534 177.842 177.300 0.012 0.000 1.162 130 P CA 1.363 64.470 63.100 0.012 0.000 0.762 130 P CB 0.274 31.980 31.700 0.009 0.000 0.753 131 G N 2.030 110.836 108.800 0.010 0.000 2.194 131 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 131 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 131 G C 0.074 174.979 174.900 0.009 0.000 0.987 131 G CA -0.392 44.712 45.100 0.007 0.000 0.635 131 G HN 0.536 nan 8.290 nan 0.000 0.520 132 E N 0.048 120.259 120.200 0.018 0.000 2.343 132 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 132 E C 0.393 177.000 176.600 0.012 0.000 1.047 132 E CA -0.583 55.834 56.400 0.028 0.000 0.874 132 E CB 0.922 30.651 29.700 0.049 0.000 1.033 132 E HN 0.317 nan 8.360 nan 0.000 0.409 133 L N 3.205 124.426 121.223 -0.003 0.000 2.325 133 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 133 L C 0.811 177.683 176.870 0.004 0.000 1.089 133 L CA -0.245 54.569 54.840 -0.043 0.000 0.836 133 L CB 0.101 42.052 42.059 -0.180 0.000 1.184 133 L HN 0.328 nan 8.230 nan 0.000 0.444 134 R N 3.958 124.465 120.500 0.011 0.000 2.537 134 R HA 0.019 4.359 4.340 -0.000 0.000 0.281 134 R C 0.842 177.182 176.300 0.066 0.000 0.988 134 R CA 0.315 56.440 56.100 0.042 0.000 1.077 134 R CB 0.229 30.549 30.300 0.033 0.000 0.932 134 R HN 0.764 nan 8.270 nan 0.000 0.409 135 L N 2.275 123.569 121.223 0.120 0.000 5.198 135 L HA -0.375 3.965 4.340 -0.000 0.000 0.414 135 L C 0.911 177.884 176.870 0.173 0.000 0.922 135 L CA 0.907 55.855 54.840 0.181 0.000 1.585 135 L CB -1.236 40.928 42.059 0.174 0.000 1.671 135 L HN 0.709 nan 8.230 nan 0.000 0.621 136 L N -0.780 120.528 121.223 0.141 0.000 2.425 136 L HA 0.173 4.513 4.340 -0.000 0.000 0.215 136 L C 1.272 178.365 176.870 0.371 0.000 1.065 136 L CA 0.148 55.114 54.840 0.211 0.000 0.842 136 L CB 0.081 42.144 42.059 0.007 0.000 1.033 136 L HN 0.125 nan 8.230 nan 0.000 0.474 137 E N 1.731 122.108 120.200 0.295 0.000 2.373 137 E HA 0.231 4.581 4.350 -0.000 0.000 0.267 137 E C -0.381 176.369 176.600 0.250 0.000 1.032 137 E CA 0.047 56.624 56.400 0.296 0.000 0.889 137 E CB 1.780 31.603 29.700 0.205 0.000 0.984 137 E HN -0.031 nan 8.360 nan 0.000 0.425 138 V N -0.950 119.101 119.914 0.227 0.000 2.960 138 V HA 0.233 4.353 4.120 -0.000 0.000 0.315 138 V C 0.890 177.111 176.094 0.211 0.000 1.087 138 V CA -0.857 61.595 62.300 0.254 0.000 0.982 138 V CB 1.824 33.826 31.823 0.300 0.000 1.039 138 V HN 0.550 nan 8.190 nan 0.000 0.437 139 D N 1.885 122.428 120.400 0.238 0.000 2.084 139 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 139 D C 0.353 176.744 176.300 0.153 0.000 0.990 139 D CA 1.459 55.567 54.000 0.179 0.000 0.826 139 D CB -0.510 40.401 40.800 0.184 0.000 0.971 139 D HN 0.573 nan 8.370 nan 0.000 0.453 140 N N 0.767 119.598 118.700 0.219 0.000 2.476 140 N HA 0.273 5.013 4.740 -0.000 0.000 0.257 140 N C -0.400 175.240 175.510 0.217 0.000 0.970 140 N CA -0.412 52.721 53.050 0.138 0.000 0.938 140 N CB 1.716 40.270 38.487 0.112 0.000 1.144 140 N HN 0.123 nan 8.380 nan 0.000 0.500 141 R N 0.123 120.659 120.500 0.060 0.000 2.637 141 R HA 0.384 4.724 4.340 -0.000 0.000 0.269 141 R C -0.001 176.325 176.300 0.043 0.000 1.089 141 R CA -0.568 55.545 56.100 0.022 0.000 1.177 141 R CB 0.791 31.038 30.300 -0.087 0.000 1.091 141 R HN 0.179 nan 8.270 nan 0.000 0.540 142 V N 3.042 122.922 119.914 -0.057 0.000 2.299 142 V HA 0.096 4.216 4.120 -0.000 0.000 0.255 142 V C -0.008 176.010 176.094 -0.127 0.000 1.100 142 V CA -0.508 61.737 62.300 -0.093 0.000 0.938 142 V CB 0.599 32.223 31.823 -0.332 0.000 1.139 142 V HN 0.423 nan 8.190 nan 0.000 0.490 143 V N 7.103 126.848 119.914 -0.281 0.000 2.521 143 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 143 V C 0.116 176.114 176.094 -0.160 0.000 1.034 143 V CA 0.191 62.224 62.300 -0.445 0.000 1.045 143 V CB 0.632 31.721 31.823 -1.223 0.000 0.974 143 V HN 0.623 nan 8.190 nan 0.000 0.480 144 L N 6.653 127.813 121.223 -0.106 0.000 2.424 144 L HA 0.550 4.890 4.340 -0.000 0.000 0.258 144 L C -2.634 174.093 176.870 -0.237 0.000 0.995 144 L CA -1.901 52.816 54.840 -0.206 0.000 0.821 144 L CB 3.331 45.302 42.059 -0.147 0.000 1.383 144 L HN 0.367 nan 8.230 nan 0.000 0.410 145 P HA 0.145 nan 4.420 nan 0.000 0.280 145 P C -0.635 176.598 177.300 -0.112 0.000 1.300 145 P CA -0.458 62.499 63.100 -0.238 0.000 0.785 145 P CB 0.794 32.275 31.700 -0.365 0.000 0.874 146 M N 1.010 120.591 119.600 -0.030 0.000 2.219 146 M HA 0.135 4.615 4.480 -0.000 0.000 0.307 146 M C 0.403 176.698 176.300 -0.008 0.000 1.116 146 M CA 0.534 55.830 55.300 -0.007 0.000 1.181 146 M CB -0.364 32.251 32.600 0.024 0.000 1.410 146 M HN 0.336 nan 8.290 nan 0.000 0.454 147 E N -0.765 119.431 120.200 -0.008 0.000 2.722 147 E HA -0.176 4.174 4.350 -0.000 0.000 0.265 147 E C -1.030 175.563 176.600 -0.012 0.000 1.081 147 E CA 0.728 57.125 56.400 -0.006 0.000 0.781 147 E CB -1.064 28.642 29.700 0.009 0.000 1.372 147 E HN 0.613 nan 8.360 nan 0.000 0.423 148 M N -0.381 119.201 119.600 -0.030 0.000 2.591 148 M HA 0.278 4.758 4.480 -0.000 0.000 0.306 148 M C 0.140 176.413 176.300 -0.044 0.000 1.190 148 M CA -0.540 54.740 55.300 -0.033 0.000 0.889 148 M CB 1.946 34.515 32.600 -0.051 0.000 1.728 148 M HN -0.250 nan 8.290 nan 0.000 0.458 149 T N 3.493 118.027 114.554 -0.034 0.000 2.782 149 T HA 0.546 4.896 4.350 -0.000 0.000 0.298 149 T C 0.152 174.822 174.700 -0.050 0.000 0.944 149 T CA -0.145 61.932 62.100 -0.039 0.000 1.001 149 T CB -0.454 68.398 68.868 -0.027 0.000 0.932 149 T HN 0.366 nan 8.240 nan 0.000 0.524 150 I N 2.829 123.359 120.570 -0.067 0.000 2.498 150 I HA 0.475 4.645 4.170 -0.000 0.000 0.301 150 I C 0.599 176.664 176.117 -0.086 0.000 0.984 150 I CA -0.960 60.288 61.300 -0.087 0.000 1.204 150 I CB 1.423 39.354 38.000 -0.114 0.000 1.362 150 I HN 0.307 nan 8.210 nan 0.000 0.471 151 R N 6.413 126.854 120.500 -0.099 0.000 2.295 151 R HA 0.506 4.846 4.340 -0.000 0.000 0.324 151 R C -1.225 174.984 176.300 -0.152 0.000 0.968 151 R CA -0.683 55.355 56.100 -0.104 0.000 0.837 151 R CB 0.962 31.210 30.300 -0.087 0.000 1.133 151 R HN 0.515 nan 8.270 nan 0.000 0.450 152 M N 5.678 125.177 119.600 -0.167 0.000 2.300 152 M HA 0.376 4.856 4.480 -0.000 0.000 0.348 152 M C -0.811 175.353 176.300 -0.226 0.000 1.151 152 M CA -0.702 54.441 55.300 -0.263 0.000 1.046 152 M CB 1.499 33.904 32.600 -0.325 0.000 1.647 152 M HN 0.562 nan 8.290 nan 0.000 0.451 153 L N 3.584 124.655 121.223 -0.254 0.000 2.349 153 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 153 L C -0.788 175.945 176.870 -0.229 0.000 0.996 153 L CA -0.850 53.876 54.840 -0.190 0.000 0.825 153 L CB 1.962 43.933 42.059 -0.147 0.000 1.243 153 L HN 0.341 nan 8.230 nan 0.000 0.412 154 V N 1.896 121.703 119.914 -0.177 0.000 2.513 154 V HA 0.743 4.863 4.120 -0.000 0.000 0.299 154 V C -0.078 175.967 176.094 -0.080 0.000 1.035 154 V CA -0.298 61.909 62.300 -0.155 0.000 0.889 154 V CB 1.752 33.519 31.823 -0.095 0.000 0.988 154 V HN 0.840 nan 8.190 nan 0.000 0.440 155 S N 2.043 117.700 115.700 -0.072 0.000 2.727 155 S HA 0.813 5.283 4.470 -0.000 0.000 0.278 155 S C -1.056 173.486 174.600 -0.097 0.000 1.186 155 S CA -0.050 58.108 58.200 -0.069 0.000 0.836 155 S CB 2.053 65.199 63.200 -0.091 0.000 1.186 155 S HN 1.034 nan 8.310 nan 0.000 0.499 156 S N -0.510 115.111 115.700 -0.132 0.000 2.607 156 S HA 0.568 5.038 4.470 -0.000 0.000 0.273 156 S C -1.039 173.424 174.600 -0.229 0.000 1.148 156 S CA -0.402 57.665 58.200 -0.222 0.000 0.833 156 S CB 1.766 64.913 63.200 -0.087 0.000 1.130 156 S HN 0.699 nan 8.310 nan 0.000 0.470 157 E N 0.542 120.549 120.200 -0.322 0.000 2.583 157 E HA 0.180 4.530 4.350 -0.000 0.000 0.213 157 E C -0.667 175.858 176.600 -0.125 0.000 0.989 157 E CA 0.090 56.378 56.400 -0.186 0.000 0.991 157 E CB 0.488 30.114 29.700 -0.123 0.000 1.040 157 E HN 0.712 nan 8.360 nan 0.000 0.481 158 D N -1.191 119.124 120.400 -0.142 0.000 3.171 158 D HA 0.011 4.651 4.640 -0.000 0.000 0.125 158 D C 0.799 177.031 176.300 -0.113 0.000 1.374 158 D CA -0.114 53.818 54.000 -0.113 0.000 1.496 158 D CB -0.257 40.464 40.800 -0.133 0.000 1.853 158 D HN -0.073 nan 8.370 nan 0.000 0.273 159 V N -0.631 119.199 119.914 -0.141 0.000 3.781 159 V HA 0.503 4.623 4.120 -0.000 0.000 0.271 159 V C 0.381 176.326 176.094 -0.248 0.000 0.951 159 V CA -0.875 61.308 62.300 -0.195 0.000 0.896 159 V CB -0.355 31.317 31.823 -0.252 0.000 1.224 159 V HN 0.345 nan 8.190 nan 0.000 0.403 160 L N 1.150 122.175 121.223 -0.330 0.000 2.343 160 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 160 L C 0.057 176.544 176.870 -0.638 0.000 1.056 160 L CA -0.423 54.239 54.840 -0.296 0.000 0.804 160 L CB 0.936 42.893 42.059 -0.171 0.000 1.203 160 L HN 0.761 nan 8.230 nan 0.000 0.440 161 H N 0.323 119.363 119.070 -0.050 0.000 2.942 161 H HA 0.456 5.012 4.556 -0.000 0.000 0.316 161 H C -1.291 174.158 175.328 0.202 0.000 1.323 161 H CA -0.732 55.335 56.048 0.032 0.000 1.144 161 H CB 2.289 31.951 29.762 -0.166 0.000 1.866 161 H HN 0.438 nan 8.280 nan 0.000 0.545 162 S N 0.269 116.276 115.700 0.512 0.000 2.614 162 S HA 0.191 4.661 4.470 -0.000 0.000 0.275 162 S C -1.821 173.086 174.600 0.512 0.000 1.161 162 S CA -0.656 57.798 58.200 0.423 0.000 0.969 162 S CB 0.651 63.991 63.200 0.233 0.000 1.059 162 S HN 0.490 nan 8.310 nan 0.000 0.482 163 W N 5.695 127.085 121.300 0.149 0.000 2.416 163 W HA 0.644 5.304 4.660 0.000 0.000 0.318 163 W C -0.166 176.281 176.519 -0.121 0.000 1.150 163 W CA -0.054 57.159 57.345 -0.220 0.000 1.392 163 W CB 0.414 29.594 29.460 -0.466 0.000 1.311 163 W HN 0.795 nan 8.180 nan 0.000 0.436 164 A N 4.363 126.942 122.820 -0.402 0.000 2.386 164 A HA 0.829 5.149 4.320 -0.000 0.000 0.311 164 A C -1.746 175.520 177.584 -0.530 0.000 1.068 164 A CA -0.730 51.102 52.037 -0.341 0.000 0.743 164 A CB 1.810 20.740 19.000 -0.117 0.000 1.258 164 A HN 0.333 nan 8.150 nan 0.000 0.429 165 V N 4.172 123.847 119.914 -0.398 0.000 2.501 165 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 165 V C -2.058 173.936 176.094 -0.167 0.000 1.004 165 V CA -0.831 61.274 62.300 -0.324 0.000 0.862 165 V CB 1.496 33.068 31.823 -0.418 0.000 1.035 165 V HN 0.756 nan 8.190 nan 0.000 0.448 166 P HA -0.157 nan 4.420 nan 0.000 0.214 166 P C 1.845 179.109 177.300 -0.060 0.000 1.169 166 P CA 1.790 64.865 63.100 -0.042 0.000 0.908 166 P CB 0.268 31.975 31.700 0.012 0.000 0.791 167 S N -0.768 114.904 115.700 -0.047 0.000 2.392 167 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 167 S C 1.675 176.162 174.600 -0.188 0.000 1.041 167 S CA 1.238 59.380 58.200 -0.095 0.000 1.026 167 S CB -1.036 62.110 63.200 -0.090 0.000 0.845 167 S HN 0.146 nan 8.310 nan 0.000 0.465 168 L N 0.282 121.390 121.223 -0.192 0.000 2.607 168 L HA 0.258 4.598 4.340 -0.000 0.000 0.228 168 L C 1.352 178.136 176.870 -0.143 0.000 1.123 168 L CA 0.195 54.922 54.840 -0.187 0.000 0.890 168 L CB -0.346 41.609 42.059 -0.173 0.000 1.103 168 L HN 0.467 nan 8.230 nan 0.000 0.468 169 G N 1.488 110.205 108.800 -0.139 0.000 2.298 169 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 169 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 169 G C -0.291 174.553 174.900 -0.093 0.000 1.075 169 G CA -0.041 44.979 45.100 -0.133 0.000 0.960 169 G HN 0.219 nan 8.290 nan 0.000 0.502 170 L N -0.710 120.460 121.223 -0.087 0.000 2.346 170 L HA 0.875 5.215 4.340 -0.000 0.000 0.274 170 L C 0.222 177.065 176.870 -0.045 0.000 1.007 170 L CA -0.990 53.822 54.840 -0.046 0.000 0.818 170 L CB 2.483 44.528 42.059 -0.024 0.000 1.284 170 L HN 0.207 nan 8.230 nan 0.000 0.424 171 K N 1.648 122.056 120.400 0.015 0.000 2.579 171 K HA 0.353 4.673 4.320 -0.000 0.000 0.283 171 K C -1.822 174.823 176.600 0.075 0.000 1.069 171 K CA -0.265 56.044 56.287 0.038 0.000 0.977 171 K CB 1.609 34.119 32.500 0.017 0.000 1.334 171 K HN 0.603 nan 8.250 nan 0.000 0.462 172 T N 2.579 117.214 114.554 0.134 0.000 2.879 172 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 172 T C -1.181 173.610 174.700 0.152 0.000 0.993 172 T CA -0.754 61.415 62.100 0.115 0.000 0.975 172 T CB 1.353 70.282 68.868 0.101 0.000 0.981 172 T HN 0.400 nan 8.240 nan 0.000 0.439 173 D N 2.457 122.922 120.400 0.108 0.000 2.414 173 D HA 0.406 5.046 4.640 -0.000 0.000 0.242 173 D C 0.003 176.378 176.300 0.125 0.000 1.129 173 D CA -0.051 54.020 54.000 0.119 0.000 0.885 173 D CB 0.850 41.686 40.800 0.060 0.000 1.198 173 D HN 0.652 nan 8.370 nan 0.000 0.437 174 A N 3.299 126.226 122.820 0.178 0.000 2.444 174 A HA 0.458 4.778 4.320 -0.000 0.000 0.332 174 A C -0.118 177.500 177.584 0.057 0.000 1.430 174 A CA -0.540 51.588 52.037 0.152 0.000 0.975 174 A CB -0.375 18.800 19.000 0.293 0.000 1.147 174 A HN 0.479 nan 8.150 nan 0.000 0.524 175 I N 4.678 125.255 120.570 0.011 0.000 2.378 175 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 175 I C -2.123 173.969 176.117 -0.041 0.000 0.992 175 I CA -2.317 58.970 61.300 -0.021 0.000 1.154 175 I CB 2.187 40.175 38.000 -0.020 0.000 1.315 175 I HN 0.398 nan 8.210 nan 0.000 0.448 176 P HA 0.111 nan 4.420 nan 0.000 0.271 176 P C 0.771 178.040 177.300 -0.050 0.000 1.220 176 P CA 0.415 63.477 63.100 -0.063 0.000 0.768 176 P CB 1.055 32.713 31.700 -0.070 0.000 0.848 177 G N 2.034 110.805 108.800 -0.049 0.000 2.175 177 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 177 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 177 G C 0.207 175.085 174.900 -0.037 0.000 0.982 177 G CA -0.059 45.017 45.100 -0.039 0.000 0.641 177 G HN 0.759 nan 8.290 nan 0.000 0.527 178 R N -0.754 119.722 120.500 -0.040 0.000 2.744 178 R HA 0.736 5.076 4.340 -0.000 0.000 0.279 178 R C -1.588 174.686 176.300 -0.044 0.000 0.977 178 R CA -1.047 55.030 56.100 -0.037 0.000 0.906 178 R CB 1.163 31.444 30.300 -0.031 0.000 1.197 178 R HN 0.250 nan 8.270 nan 0.000 0.463 179 L N 3.768 124.965 121.223 -0.044 0.000 2.366 179 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 179 L C -1.403 175.436 176.870 -0.052 0.000 1.010 179 L CA -0.449 54.358 54.840 -0.054 0.000 0.879 179 L CB 1.093 43.119 42.059 -0.054 0.000 1.228 179 L HN 0.536 nan 8.230 nan 0.000 0.439 180 N N 3.389 122.058 118.700 -0.051 0.000 2.444 180 N HA 0.221 4.961 4.740 -0.000 0.000 0.271 180 N C -0.629 174.844 175.510 -0.061 0.000 1.069 180 N CA -0.101 52.922 53.050 -0.044 0.000 0.965 180 N CB 1.428 39.901 38.487 -0.024 0.000 1.092 180 N HN 0.602 nan 8.380 nan 0.000 0.476 181 Q N 1.040 120.807 119.800 -0.056 0.000 2.222 181 Q HA 0.525 4.865 4.340 -0.000 0.000 0.252 181 Q C -0.959 175.009 176.000 -0.053 0.000 0.926 181 Q CA -0.388 55.376 55.803 -0.065 0.000 0.899 181 Q CB 1.081 29.784 28.738 -0.058 0.000 1.250 181 Q HN 0.520 nan 8.270 nan 0.000 0.441 182 T N 1.465 115.984 114.554 -0.059 0.000 3.047 182 T HA 0.357 4.707 4.350 -0.000 0.000 0.340 182 T C -1.284 173.388 174.700 -0.046 0.000 1.421 182 T CA -0.392 61.685 62.100 -0.038 0.000 1.090 182 T CB 1.357 70.223 68.868 -0.003 0.000 1.292 182 T HN 0.755 nan 8.240 nan 0.000 0.480 183 T N 2.837 117.368 114.554 -0.039 0.000 2.902 183 T HA 0.777 5.127 4.350 -0.000 0.000 0.283 183 T C -0.360 174.322 174.700 -0.031 0.000 1.009 183 T CA -0.820 61.254 62.100 -0.043 0.000 1.051 183 T CB 1.297 70.138 68.868 -0.045 0.000 0.999 183 T HN 0.637 nan 8.240 nan 0.000 0.474 184 L N 3.061 124.263 121.223 -0.035 0.000 2.341 184 L HA 0.833 5.173 4.340 -0.000 0.000 0.267 184 L C -1.101 175.741 176.870 -0.047 0.000 1.009 184 L CA -1.141 53.683 54.840 -0.027 0.000 0.819 184 L CB 2.041 44.099 42.059 -0.003 0.000 1.323 184 L HN 0.773 nan 8.230 nan 0.000 0.425 185 M N 4.086 123.653 119.600 -0.055 0.000 2.387 185 M HA 0.154 4.634 4.480 -0.000 0.000 0.215 185 M C -1.790 174.468 176.300 -0.071 0.000 0.973 185 M CA -0.064 55.201 55.300 -0.057 0.000 0.924 185 M CB 1.357 33.928 32.600 -0.048 0.000 2.471 185 M HN 0.559 nan 8.290 nan 0.000 0.445 186 S N 1.646 117.307 115.700 -0.065 0.000 2.457 186 S HA 0.478 4.948 4.470 -0.000 0.000 0.289 186 S C 0.882 175.456 174.600 -0.044 0.000 1.163 186 S CA -0.124 58.028 58.200 -0.080 0.000 1.078 186 S CB 0.991 64.160 63.200 -0.052 0.000 0.987 186 S HN 0.702 nan 8.310 nan 0.000 0.482 187 S N 4.200 119.867 115.700 -0.055 0.000 2.522 187 S HA 0.175 4.645 4.470 -0.000 0.000 0.227 187 S C 0.520 175.123 174.600 0.005 0.000 0.986 187 S CA 0.513 58.699 58.200 -0.023 0.000 0.929 187 S CB -0.011 63.172 63.200 -0.028 0.000 0.769 187 S HN 0.672 nan 8.310 nan 0.000 0.529 188 R N 0.622 121.137 120.500 0.026 0.000 2.774 188 R HA 0.418 4.758 4.340 -0.000 0.000 0.272 188 R C -3.110 173.280 176.300 0.150 0.000 1.000 188 R CA -2.069 54.080 56.100 0.082 0.000 0.906 188 R CB 1.297 31.663 30.300 0.109 0.000 1.227 188 R HN 0.002 nan 8.270 nan 0.000 0.468 189 P HA 0.440 nan 4.420 nan 0.000 0.278 189 P C -0.204 177.115 177.300 0.032 0.000 1.258 189 P CA -0.024 63.111 63.100 0.058 0.000 0.811 189 P CB 1.563 33.261 31.700 -0.004 0.000 1.063 190 G N -0.258 108.479 108.800 -0.104 0.000 2.346 190 G HA2 0.098 4.058 3.960 -0.000 0.000 0.294 190 G HA3 0.098 4.058 3.960 -0.000 0.000 0.294 190 G C -1.866 172.692 174.900 -0.570 0.000 1.294 190 G CA -0.887 44.030 45.100 -0.305 0.000 0.962 190 G HN 0.480 nan 8.290 nan 0.000 0.508 191 L N 0.400 121.226 121.223 -0.662 0.000 2.282 191 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 191 L C -0.858 175.477 176.870 -0.892 0.000 1.033 191 L CA -0.636 53.843 54.840 -0.603 0.000 0.807 191 L CB 1.283 43.203 42.059 -0.232 0.000 1.209 191 L HN 0.574 nan 8.230 nan 0.000 0.423 192 Y N 2.101 122.318 120.300 -0.138 0.000 2.338 192 Y HA 0.429 4.979 4.550 -0.000 0.000 0.333 192 Y C -0.434 175.337 175.900 -0.215 0.000 0.968 192 Y CA -0.739 57.318 58.100 -0.072 0.000 1.123 192 Y CB 1.650 40.062 38.460 -0.079 0.000 1.165 192 Y HN 0.357 nan 8.280 nan 0.000 0.452 193 Y N 1.074 121.412 120.300 0.062 0.000 2.432 193 Y HA 0.822 5.372 4.550 -0.000 0.000 0.322 193 Y C 0.770 176.621 175.900 -0.081 0.000 1.246 193 Y CA -0.676 57.414 58.100 -0.016 0.000 1.268 193 Y CB 2.052 40.511 38.460 -0.001 0.000 1.276 193 Y HN 0.688 nan 8.280 nan 0.000 0.499 194 G N 0.226 109.049 108.800 0.039 0.000 2.576 194 G HA2 0.571 4.531 3.960 -0.000 0.000 0.290 194 G HA3 0.571 4.531 3.960 -0.000 0.000 0.290 194 G C -2.140 172.732 174.900 -0.047 0.000 1.442 194 G CA -0.958 44.081 45.100 -0.101 0.000 0.792 194 G HN 0.451 nan 8.290 nan 0.000 0.491 195 Q N -1.178 118.592 119.800 -0.049 0.000 2.456 195 Q HA 0.465 4.805 4.340 -0.000 0.000 0.283 195 Q C -0.769 175.305 176.000 0.123 0.000 1.084 195 Q CA -0.800 55.031 55.803 0.047 0.000 0.801 195 Q CB 2.956 31.700 28.738 0.010 0.000 1.434 195 Q HN 0.739 nan 8.270 nan 0.000 0.419 196 C N 1.112 120.582 119.300 0.284 0.000 2.638 196 C HA 0.140 4.600 4.460 -0.000 0.000 0.410 196 C C 0.677 175.893 174.990 0.377 0.000 1.404 196 C CA 0.267 59.573 59.018 0.479 0.000 1.651 196 C CB -0.843 27.223 27.740 0.542 0.000 2.495 196 C HN 0.728 nan 8.230 nan 0.000 0.606 197 S N 3.657 119.569 115.700 0.354 0.000 2.506 197 S HA 0.286 4.756 4.470 -0.000 0.000 0.245 197 S C -0.452 174.271 174.600 0.206 0.000 1.088 197 S CA -0.030 58.328 58.200 0.265 0.000 1.099 197 S CB -0.385 62.902 63.200 0.145 0.000 0.805 197 S HN 0.864 nan 8.310 nan 0.000 0.461 198 E N 1.228 121.543 120.200 0.193 0.000 2.406 198 E HA 0.269 4.619 4.350 -0.000 0.000 0.297 198 E C -0.901 175.439 176.600 -0.433 0.000 0.917 198 E CA -0.379 55.976 56.400 -0.075 0.000 0.795 198 E CB 0.805 30.485 29.700 -0.034 0.000 1.285 198 E HN 0.264 nan 8.360 nan 0.000 0.400 199 I N 5.040 125.192 120.570 -0.697 0.000 2.845 199 I HA -0.078 4.092 4.170 -0.000 0.000 0.290 199 I C 0.633 176.519 176.117 -0.385 0.000 1.202 199 I CA 0.610 61.401 61.300 -0.847 0.000 1.406 199 I CB 0.137 37.878 38.000 -0.431 0.000 1.383 199 I HN 0.855 nan 8.210 nan 0.000 0.549 200 C N 4.813 123.995 119.300 -0.196 0.000 3.386 200 C HA 0.796 5.256 4.460 -0.000 0.000 0.279 200 C C 0.645 175.779 174.990 0.240 0.000 1.508 200 C CA 0.052 58.999 59.018 -0.119 0.000 1.801 200 C CB -1.093 26.438 27.740 -0.348 0.000 2.798 200 C HN 1.131 nan 8.230 nan 0.000 0.605 201 G N 0.918 109.932 108.800 0.356 0.000 2.316 201 G HA2 0.127 4.087 3.960 -0.000 0.000 0.349 201 G HA3 0.127 4.087 3.960 -0.000 0.000 0.349 201 G C 0.423 175.551 174.900 0.379 0.000 1.274 201 G CA -0.005 45.420 45.100 0.543 0.000 1.018 201 G HN 0.280 nan 8.290 nan 0.000 0.486 202 S N 0.140 115.926 115.700 0.143 0.000 2.381 202 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 202 S C 1.510 175.890 174.600 -0.367 0.000 1.052 202 S CA 1.925 59.992 58.200 -0.222 0.000 1.068 202 S CB -0.295 62.667 63.200 -0.396 0.000 0.918 202 S HN 0.584 nan 8.310 nan 0.000 0.448 203 N N 0.102 118.183 118.700 -1.033 0.000 2.321 203 N HA 0.080 4.820 4.740 -0.000 0.000 0.242 203 N C 0.841 176.266 175.510 -0.141 0.000 1.141 203 N CA 0.024 52.733 53.050 -0.568 0.000 0.864 203 N CB 0.267 38.287 38.487 -0.779 0.000 1.100 203 N HN 0.453 nan 8.380 nan 0.000 0.510 204 H N 1.318 120.381 119.070 -0.010 0.000 2.426 204 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 204 H C 1.364 176.671 175.328 -0.035 0.000 1.107 204 H CA 1.725 57.867 56.048 0.156 0.000 1.298 204 H CB 0.067 29.901 29.762 0.119 0.000 1.377 204 H HN -0.023 nan 8.280 nan 0.000 0.519 205 S N -0.743 114.581 115.700 -0.627 0.000 2.561 205 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 205 S C -0.008 173.965 174.600 -1.046 0.000 0.977 205 S CA 0.427 58.018 58.200 -1.015 0.000 0.926 205 S CB -0.040 62.349 63.200 -1.352 0.000 0.769 205 S HN 0.458 nan 8.310 nan 0.000 0.533 206 F N 1.430 121.369 119.950 -0.017 0.000 2.818 206 F HA 0.430 4.957 4.527 -0.000 0.000 0.369 206 F C 0.179 176.078 175.800 0.165 0.000 1.327 206 F CA -0.650 57.385 58.000 0.058 0.000 1.211 206 F CB -0.040 38.971 39.000 0.018 0.000 1.036 206 F HN 0.066 nan 8.300 nan 0.000 0.510 207 M N 0.457 120.237 119.600 0.300 0.000 2.720 207 M HA 0.485 4.965 4.480 -0.000 0.000 0.250 207 M C -3.223 173.371 176.300 0.490 0.000 1.280 207 M CA -1.615 53.907 55.300 0.370 0.000 0.579 207 M CB 0.799 33.556 32.600 0.262 0.000 1.469 207 M HN -0.251 nan 8.290 nan 0.000 0.416 208 P HA 0.406 nan 4.420 nan 0.000 0.275 208 P C -0.729 176.765 177.300 0.323 0.000 1.270 208 P CA -0.008 63.286 63.100 0.323 0.000 0.791 208 P CB 1.235 33.095 31.700 0.268 0.000 1.089 209 I N -0.835 119.786 120.570 0.084 0.000 2.582 209 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 209 I C -0.596 175.449 176.117 -0.121 0.000 1.066 209 I CA -0.786 60.482 61.300 -0.053 0.000 1.053 209 I CB 2.280 39.968 38.000 -0.519 0.000 1.241 209 I HN -0.012 nan 8.210 nan 0.000 0.421 210 V N 6.443 126.284 119.914 -0.123 0.000 2.525 210 V HA 0.476 4.596 4.120 -0.000 0.000 0.299 210 V C -0.406 175.537 176.094 -0.252 0.000 1.034 210 V CA -0.618 61.468 62.300 -0.356 0.000 0.863 210 V CB 1.829 33.390 31.823 -0.436 0.000 0.999 210 V HN 0.440 nan 8.190 nan 0.000 0.423 211 L N 3.669 124.734 121.223 -0.264 0.000 2.296 211 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 211 L C 0.037 176.798 176.870 -0.182 0.000 1.023 211 L CA -0.343 54.410 54.840 -0.145 0.000 0.812 211 L CB 1.891 43.939 42.059 -0.018 0.000 1.223 211 L HN 0.733 nan 8.230 nan 0.000 0.421 212 E N 4.115 124.219 120.200 -0.160 0.000 2.073 212 E HA 0.306 4.656 4.350 -0.000 0.000 0.269 212 E C -1.261 175.271 176.600 -0.114 0.000 0.917 212 E CA -0.684 55.614 56.400 -0.169 0.000 0.757 212 E CB 0.924 30.514 29.700 -0.182 0.000 1.111 212 E HN 0.382 nan 8.360 nan 0.000 0.410 213 L N 6.152 127.329 121.223 -0.077 0.000 2.257 213 L HA 0.394 4.734 4.340 -0.000 0.000 0.290 213 L C -0.026 176.826 176.870 -0.030 0.000 1.044 213 L CA -0.508 54.321 54.840 -0.017 0.000 0.810 213 L CB 0.537 42.651 42.059 0.092 0.000 1.193 213 L HN 0.469 nan 8.230 nan 0.000 0.425 214 V N 2.730 122.638 119.914 -0.010 0.000 3.141 214 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 214 V C -2.712 173.428 176.094 0.078 0.000 1.157 214 V CA -2.635 59.665 62.300 -0.001 0.000 1.041 214 V CB 2.102 33.926 31.823 0.003 0.000 1.071 214 V HN 0.445 nan 8.190 nan 0.000 0.441 215 P HA 0.177 nan 4.420 nan 0.000 0.269 215 P C 0.768 178.241 177.300 0.289 0.000 1.209 215 P CA -0.159 63.055 63.100 0.190 0.000 0.776 215 P CB 0.617 32.460 31.700 0.239 0.000 0.876 216 L N 4.236 125.597 121.223 0.231 0.000 2.011 216 L HA -0.297 4.043 4.340 -0.000 0.000 0.225 216 L C 2.020 179.094 176.870 0.340 0.000 1.084 216 L CA 2.129 57.141 54.840 0.287 0.000 0.791 216 L CB -0.993 41.183 42.059 0.195 0.000 0.898 216 L HN 0.349 nan 8.230 nan 0.000 0.440 217 K N -1.182 119.358 120.400 0.233 0.000 2.034 217 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 217 K C 2.154 178.813 176.600 0.099 0.000 1.051 217 K CA 2.496 58.847 56.287 0.107 0.000 0.931 217 K CB -0.730 31.762 32.500 -0.013 0.000 0.715 217 K HN 0.474 nan 8.250 nan 0.000 0.446 218 Y N -0.521 119.868 120.300 0.148 0.000 2.352 218 Y HA -0.201 4.349 4.550 -0.000 0.000 0.292 218 Y C 2.139 178.176 175.900 0.228 0.000 1.136 218 Y CA 0.980 59.170 58.100 0.151 0.000 1.227 218 Y CB -0.339 38.198 38.460 0.128 0.000 0.991 218 Y HN 0.097 nan 8.280 nan 0.000 0.545 219 F N 1.263 121.396 119.950 0.306 0.000 2.146 219 F HA -0.132 4.395 4.527 0.000 0.000 0.298 219 F C 1.872 177.899 175.800 0.377 0.000 1.096 219 F CA 1.565 59.757 58.000 0.320 0.000 1.275 219 F CB -0.417 38.720 39.000 0.228 0.000 1.008 219 F HN 0.000 nan 8.300 nan 0.000 0.480 220 E N 0.424 120.590 120.200 -0.056 0.000 2.051 220 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 220 E C 2.137 178.637 176.600 -0.166 0.000 0.991 220 E CA 1.561 57.854 56.400 -0.178 0.000 0.799 220 E CB -0.163 29.523 29.700 -0.023 0.000 0.748 220 E HN 0.419 nan 8.360 nan 0.000 0.449 221 K N 0.080 120.440 120.400 -0.067 0.000 2.057 221 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 221 K C 1.914 178.445 176.600 -0.115 0.000 1.049 221 K CA 1.421 57.659 56.287 -0.082 0.000 0.931 221 K CB -0.304 32.172 32.500 -0.040 0.000 0.714 221 K HN 0.240 nan 8.250 nan 0.000 0.440 222 W N 2.362 123.582 121.300 -0.133 0.000 2.335 222 W HA -0.244 4.416 4.660 0.000 0.000 0.311 222 W C 1.941 178.325 176.519 -0.225 0.000 1.213 222 W CA 2.018 59.280 57.345 -0.139 0.000 1.274 222 W CB -0.429 28.978 29.460 -0.089 0.000 1.148 222 W HN -0.079 nan 8.180 nan 0.000 0.498 223 S N 1.241 116.460 115.700 -0.803 0.000 2.378 223 S HA -0.314 4.156 4.470 -0.000 0.000 0.221 223 S C 2.137 176.268 174.600 -0.780 0.000 1.037 223 S CA 2.244 59.808 58.200 -1.060 0.000 1.069 223 S CB -1.575 61.287 63.200 -0.562 0.000 1.006 223 S HN 0.512 nan 8.310 nan 0.000 0.423 224 A N 2.257 124.798 122.820 -0.466 0.000 1.859 224 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 224 A C 2.398 179.781 177.584 -0.334 0.000 1.209 224 A CA 2.840 54.686 52.037 -0.318 0.000 0.639 224 A CB -1.446 17.422 19.000 -0.220 0.000 0.835 224 A HN 0.703 nan 8.150 nan 0.000 0.450 225 S N -1.711 113.780 115.700 -0.349 0.000 2.500 225 S HA -0.101 4.369 4.470 -0.000 0.000 0.239 225 S C 1.530 175.919 174.600 -0.351 0.000 0.989 225 S CA 1.701 59.727 58.200 -0.289 0.000 0.951 225 S CB -0.305 62.767 63.200 -0.213 0.000 0.759 225 S HN 0.397 nan 8.310 nan 0.000 0.523 226 M N 0.977 120.234 119.600 -0.571 0.000 2.502 226 M HA 0.444 4.924 4.480 -0.000 0.000 0.243 226 M C 0.426 176.541 176.300 -0.308 0.000 1.130 226 M CA -0.258 54.724 55.300 -0.529 0.000 1.055 226 M CB -0.683 31.338 32.600 -0.966 0.000 1.457 226 M HN 0.265 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.056 121.223 -0.278 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.746 54.840 -0.156 0.000 0.813 227 L CB 0.000 41.975 42.059 -0.139 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502