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 1fp1_1_D DATA FIRST_RESID 19 DATA SEQUENCE QTEDSACLSA MVLTTNLVYP AVLNAAIDLN LFEIIAKATP PGAFMSPSEI DATA SEQUENCE ASKLPASTQH SDLPNRLDRM LRLLASYSVL TSTTRTIEDG GAERVYGLSM DATA SEQUENCE VGKYLVPDES RGYLASFTTF LCYPALLQVW MNFKEAVVDE DXXXXXXXXX DATA SEQUENCE XXXXXFMGKD KKMNQIFNKS MVDVCATEMK RMLEIYTGFE GISTLVDVGG DATA SEQUENCE GSGRNLELII SKYPLIKGIN FDLPQVIENA PPLSGIEHVG GDMFASVPQG DATA SEQUENCE DAMILKAVCH NWSDEKCIEF LSNCHKALSP NGKVIIVEFI LPEEPNTSEE DATA SEQUENCE SKLVSTLDNL MFITVGGRER TEKQYEKLSK LSGFSKFQVA CRAFNSLGVM DATA SEQUENCE EFYK 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 175.997 176.000 -0.006 0.000 1.003 19 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 19 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 20 T N -0.959 113.591 114.554 -0.006 0.000 2.897 20 T HA 0.182 4.531 4.350 -0.002 0.000 0.294 20 T C 0.869 175.566 174.700 -0.005 0.000 1.004 20 T CA -0.121 61.976 62.100 -0.005 0.000 1.106 20 T CB 1.546 70.411 68.868 -0.006 0.000 0.949 20 T HN 0.751 nan 8.240 nan 0.000 0.520 21 E N 1.256 121.453 120.200 -0.004 0.000 2.097 21 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 21 E C 1.598 178.195 176.600 -0.004 0.000 1.000 21 E CA 1.680 58.078 56.400 -0.004 0.000 0.804 21 E CB -0.395 29.303 29.700 -0.003 0.000 0.740 21 E HN 0.755 nan 8.360 nan 0.000 0.454 22 D N -0.836 119.561 120.400 -0.004 0.000 2.117 22 D HA -0.094 4.545 4.640 -0.002 0.000 0.197 22 D C 1.981 178.277 176.300 -0.006 0.000 0.987 22 D CA 1.271 55.269 54.000 -0.004 0.000 0.829 22 D CB -0.171 40.627 40.800 -0.004 0.000 0.961 22 D HN 0.120 nan 8.370 nan 0.000 0.460 23 S N 0.416 116.111 115.700 -0.008 0.000 2.368 23 S HA -0.079 4.390 4.470 -0.002 0.000 0.224 23 S C 2.102 176.695 174.600 -0.011 0.000 1.029 23 S CA 0.950 59.143 58.200 -0.011 0.000 0.988 23 S CB -0.052 63.140 63.200 -0.012 0.000 0.838 23 S HN 0.337 nan 8.310 nan 0.000 0.462 24 A N 0.191 123.006 122.820 -0.009 0.000 1.902 24 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 24 A C 2.423 180.003 177.584 -0.006 0.000 1.181 24 A CA 1.629 53.661 52.037 -0.008 0.000 0.623 24 A CB -1.339 17.657 19.000 -0.006 0.000 0.818 24 A HN 0.614 nan 8.150 nan 0.000 0.443 25 C N -0.990 118.307 119.300 -0.005 0.000 2.446 25 C HA -0.016 4.443 4.460 -0.002 0.000 0.277 25 C C 2.520 177.508 174.990 -0.003 0.000 1.275 25 C CA 1.126 60.143 59.018 -0.003 0.000 1.727 25 C CB -1.424 26.315 27.740 -0.001 0.000 2.010 25 C HN 0.628 nan 8.230 nan 0.000 0.486 26 L N 1.274 122.494 121.223 -0.005 0.000 2.042 26 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 26 L C 2.542 179.407 176.870 -0.008 0.000 1.076 26 L CA 2.585 57.421 54.840 -0.006 0.000 0.749 26 L CB -1.055 40.998 42.059 -0.010 0.000 0.893 26 L HN 0.312 nan 8.230 nan 0.000 0.432 27 S N -0.254 115.439 115.700 -0.012 0.000 2.382 27 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 27 S C 2.074 176.670 174.600 -0.007 0.000 1.027 27 S CA 1.076 59.267 58.200 -0.015 0.000 0.991 27 S CB -0.581 62.608 63.200 -0.018 0.000 0.823 27 S HN 0.705 nan 8.310 nan 0.000 0.469 28 A N 1.217 124.035 122.820 -0.004 0.000 1.972 28 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 28 A C 2.094 179.681 177.584 0.005 0.000 1.169 28 A CA 1.295 53.332 52.037 -0.000 0.000 0.635 28 A CB -0.534 18.466 19.000 -0.000 0.000 0.810 28 A HN 0.490 nan 8.150 nan 0.000 0.446 29 M N -0.969 118.635 119.600 0.007 0.000 2.200 29 M HA -0.090 4.389 4.480 -0.002 0.000 0.265 29 M C 2.054 178.367 176.300 0.022 0.000 1.066 29 M CA 1.121 56.429 55.300 0.013 0.000 1.127 29 M CB -0.335 32.272 32.600 0.012 0.000 1.379 29 M HN 0.235 nan 8.290 nan 0.000 0.420 30 V N 0.808 120.733 119.914 0.019 0.000 2.358 30 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 30 V C 2.124 178.244 176.094 0.043 0.000 1.047 30 V CA 1.507 63.827 62.300 0.033 0.000 1.035 30 V CB -0.551 31.276 31.823 0.006 0.000 0.658 30 V HN 0.467 nan 8.190 nan 0.000 0.452 31 L N 0.573 121.810 121.223 0.023 0.000 2.610 31 L HA -0.041 4.298 4.340 -0.002 0.000 0.232 31 L C 2.071 178.952 176.870 0.018 0.000 1.149 31 L CA 1.412 56.264 54.840 0.020 0.000 0.872 31 L CB -0.563 41.499 42.059 0.004 0.000 0.992 31 L HN 0.571 nan 8.230 nan 0.000 0.447 32 T N -6.893 107.674 114.554 0.021 0.000 3.010 32 T HA 0.025 4.374 4.350 -0.002 0.000 0.257 32 T C 1.334 176.049 174.700 0.024 0.000 1.020 32 T CA 0.555 62.665 62.100 0.017 0.000 0.938 32 T CB 0.133 69.009 68.868 0.013 0.000 1.049 32 T HN 0.252 nan 8.240 nan 0.000 0.522 33 T N -0.177 114.399 114.554 0.037 0.000 3.043 33 T HA 0.118 4.467 4.350 -0.002 0.000 0.272 33 T C 1.262 176.000 174.700 0.063 0.000 0.990 33 T CA -0.065 62.061 62.100 0.044 0.000 0.897 33 T CB -0.462 68.434 68.868 0.046 0.000 1.111 33 T HN 0.339 nan 8.240 nan 0.000 0.529 34 N N 1.565 120.310 118.700 0.076 0.000 2.567 34 N HA 0.024 4.763 4.740 -0.002 0.000 0.195 34 N C 1.323 176.879 175.510 0.077 0.000 1.242 34 N CA 0.027 53.142 53.050 0.108 0.000 0.884 34 N CB -0.404 38.169 38.487 0.144 0.000 1.007 34 N HN 0.394 nan 8.380 nan 0.000 0.450 35 L N -0.303 120.947 121.223 0.044 0.000 2.275 35 L HA 0.042 4.381 4.340 -0.002 0.000 0.215 35 L C 1.650 178.525 176.870 0.008 0.000 1.119 35 L CA 0.878 55.730 54.840 0.020 0.000 0.790 35 L CB -0.283 41.784 42.059 0.013 0.000 0.919 35 L HN 0.031 nan 8.230 nan 0.000 0.443 36 V N -0.815 119.114 119.914 0.026 0.000 2.407 36 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 36 V C 2.261 178.338 176.094 -0.027 0.000 1.055 36 V CA 1.930 64.236 62.300 0.010 0.000 1.049 36 V CB -1.099 30.748 31.823 0.039 0.000 0.662 36 V HN 0.635 nan 8.190 nan 0.000 0.455 37 Y N 2.302 122.515 120.300 -0.146 0.000 2.097 37 Y HA -0.166 4.383 4.550 -0.002 0.000 0.282 37 Y C -0.024 175.754 175.900 -0.203 0.000 1.152 37 Y CA 2.065 59.987 58.100 -0.297 0.000 1.136 37 Y CB -1.752 36.297 38.460 -0.684 0.000 0.975 37 Y HN 0.315 nan 8.280 nan 0.000 0.498 38 P HA -0.151 nan 4.420 nan 0.000 0.218 38 P C 1.406 178.539 177.300 -0.278 0.000 1.149 38 P CA 2.370 65.225 63.100 -0.409 0.000 0.817 38 P CB -0.317 31.287 31.700 -0.160 0.000 0.785 39 A N -0.633 122.077 122.820 -0.183 0.000 1.873 39 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 39 A C 2.313 179.821 177.584 -0.128 0.000 1.186 39 A CA 1.764 53.732 52.037 -0.114 0.000 0.616 39 A CB -1.641 17.319 19.000 -0.067 0.000 0.823 39 A HN 0.021 nan 8.150 nan 0.000 0.442 40 V N -0.192 119.624 119.914 -0.163 0.000 2.358 40 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 40 V C 2.501 178.503 176.094 -0.154 0.000 1.047 40 V CA 1.874 64.094 62.300 -0.133 0.000 1.035 40 V CB -0.796 30.968 31.823 -0.099 0.000 0.658 40 V HN 0.603 nan 8.190 nan 0.000 0.452 41 L N 0.996 122.037 121.223 -0.304 0.000 2.012 41 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 41 L C 2.226 179.068 176.870 -0.046 0.000 1.073 41 L CA 2.355 57.075 54.840 -0.200 0.000 0.748 41 L CB -1.156 40.613 42.059 -0.483 0.000 0.891 41 L HN 0.436 nan 8.230 nan 0.000 0.431 42 N N -0.636 118.008 118.700 -0.094 0.000 2.104 42 N HA -0.235 4.504 4.740 -0.002 0.000 0.190 42 N C 1.760 177.273 175.510 0.005 0.000 1.024 42 N CA 1.412 54.447 53.050 -0.026 0.000 0.853 42 N CB -0.008 38.453 38.487 -0.043 0.000 1.008 42 N HN 0.539 nan 8.380 nan 0.000 0.424 43 A N 0.883 123.689 122.820 -0.023 0.000 1.898 43 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 43 A C 2.388 179.961 177.584 -0.020 0.000 1.181 43 A CA 1.581 53.606 52.037 -0.020 0.000 0.620 43 A CB -0.859 18.119 19.000 -0.037 0.000 0.819 43 A HN 0.476 nan 8.150 nan 0.000 0.442 44 A N -0.036 122.766 122.820 -0.030 0.000 1.933 44 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 44 A C 2.106 179.685 177.584 -0.009 0.000 1.175 44 A CA 1.559 53.530 52.037 -0.109 0.000 0.628 44 A CB -0.600 18.284 19.000 -0.193 0.000 0.814 44 A HN 0.503 nan 8.150 nan 0.000 0.444 45 I N -0.170 120.514 120.570 0.190 0.000 2.202 45 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 45 I C 1.677 177.886 176.117 0.154 0.000 1.091 45 I CA 1.486 62.951 61.300 0.275 0.000 1.368 45 I CB -0.418 37.730 38.000 0.247 0.000 1.058 45 I HN 0.199 nan 8.210 nan 0.000 0.410 46 D N 0.644 121.100 120.400 0.093 0.000 2.264 46 D HA -0.074 4.565 4.640 -0.002 0.000 0.208 46 D C 1.971 178.294 176.300 0.039 0.000 0.966 46 D CA 1.096 55.136 54.000 0.066 0.000 0.864 46 D CB -0.043 40.784 40.800 0.046 0.000 0.933 46 D HN 0.323 nan 8.370 nan 0.000 0.499 47 L N 0.005 121.235 121.223 0.012 0.000 2.592 47 L HA 0.075 4.414 4.340 -0.002 0.000 0.227 47 L C -0.247 176.607 176.870 -0.026 0.000 1.127 47 L CA -0.052 54.777 54.840 -0.017 0.000 0.884 47 L CB -0.421 41.608 42.059 -0.050 0.000 1.065 47 L HN -0.044 nan 8.230 nan 0.000 0.457 48 N N -0.906 117.799 118.700 0.009 0.000 2.708 48 N HA -0.240 4.499 4.740 -0.002 0.000 0.249 48 N C 0.858 176.343 175.510 -0.042 0.000 1.097 48 N CA 0.516 53.583 53.050 0.028 0.000 0.710 48 N CB -1.766 36.737 38.487 0.025 0.000 1.032 48 N HN 0.312 nan 8.380 nan 0.000 0.551 49 L N -1.382 119.731 121.223 -0.185 0.000 2.083 49 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 49 L C 1.700 178.384 176.870 -0.309 0.000 1.083 49 L CA 1.506 56.153 54.840 -0.323 0.000 0.752 49 L CB -0.401 41.336 42.059 -0.536 0.000 0.899 49 L HN 0.238 nan 8.230 nan 0.000 0.433 50 F N 0.123 120.097 119.950 0.041 0.000 2.163 50 F HA -0.166 4.360 4.527 -0.002 0.000 0.297 50 F C 2.684 178.512 175.800 0.046 0.000 1.094 50 F CA 1.211 59.247 58.000 0.059 0.000 1.290 50 F CB -0.350 38.708 39.000 0.097 0.000 1.017 50 F HN 0.078 nan 8.300 nan 0.000 0.483 51 E N 1.111 121.424 120.200 0.187 0.000 2.077 51 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 51 E C 2.244 178.877 176.600 0.055 0.000 0.989 51 E CA 1.357 57.813 56.400 0.093 0.000 0.800 51 E CB -0.211 29.518 29.700 0.048 0.000 0.746 51 E HN 0.411 nan 8.360 nan 0.000 0.452 52 I N 0.949 121.536 120.570 0.029 0.000 2.127 52 I HA -0.320 3.849 4.170 -0.002 0.000 0.241 52 I C 2.427 178.561 176.117 0.030 0.000 1.075 52 I CA 1.161 62.467 61.300 0.011 0.000 1.334 52 I CB -0.269 37.719 38.000 -0.020 0.000 1.040 52 I HN 0.233 nan 8.210 nan 0.000 0.405 53 I N 0.765 121.360 120.570 0.042 0.000 2.286 53 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 53 I C 2.726 178.899 176.117 0.093 0.000 1.115 53 I CA 1.275 62.623 61.300 0.080 0.000 1.392 53 I CB -0.518 37.547 38.000 0.109 0.000 1.065 53 I HN 0.193 nan 8.210 nan 0.000 0.418 54 A N 0.577 123.455 122.820 0.096 0.000 2.070 54 A HA -0.164 4.154 4.320 -0.002 0.000 0.220 54 A C 2.052 179.662 177.584 0.044 0.000 1.159 54 A CA 1.309 53.392 52.037 0.076 0.000 0.656 54 A CB -0.364 18.680 19.000 0.074 0.000 0.800 54 A HN 0.367 nan 8.150 nan 0.000 0.453 55 K N 0.162 120.584 120.400 0.037 0.000 2.437 55 K HA 0.344 4.663 4.320 -0.002 0.000 0.198 55 K C 0.432 177.042 176.600 0.018 0.000 1.024 55 K CA 0.163 56.462 56.287 0.020 0.000 1.148 55 K CB 0.065 32.573 32.500 0.013 0.000 0.860 55 K HN 0.417 nan 8.250 nan 0.000 0.515 56 A N 1.480 124.316 122.820 0.027 0.000 2.580 56 A HA -0.053 4.266 4.320 -0.002 0.000 0.244 56 A C 1.222 178.807 177.584 0.002 0.000 1.045 56 A CA 0.339 52.389 52.037 0.021 0.000 0.761 56 A CB -0.062 18.956 19.000 0.031 0.000 0.962 56 A HN 0.288 nan 8.150 nan 0.000 0.512 57 T N 4.020 118.574 114.554 -0.001 0.000 2.493 57 T HA -0.134 4.215 4.350 -0.002 0.000 0.256 57 T C -1.166 173.523 174.700 -0.019 0.000 1.195 57 T CA 2.027 64.122 62.100 -0.008 0.000 1.183 57 T CB -1.593 67.271 68.868 -0.007 0.000 0.863 57 T HN 0.677 nan 8.240 nan 0.000 0.418 58 P HA 0.263 nan 4.420 nan 0.000 0.270 58 P C -2.529 174.739 177.300 -0.053 0.000 1.242 58 P CA -1.334 61.739 63.100 -0.045 0.000 0.768 58 P CB 0.103 31.766 31.700 -0.061 0.000 0.820 59 P HA -0.058 nan 4.420 nan 0.000 0.259 59 P C 1.156 178.417 177.300 -0.065 0.000 1.163 59 P CA 1.575 64.651 63.100 -0.039 0.000 0.760 59 P CB 0.004 31.686 31.700 -0.030 0.000 0.762 60 G N 2.225 110.993 108.800 -0.053 0.000 2.179 60 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 60 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 60 G C 0.503 175.266 174.900 -0.228 0.000 0.977 60 G CA 0.012 45.061 45.100 -0.084 0.000 0.641 60 G HN 0.861 nan 8.290 nan 0.000 0.533 61 A N 0.072 122.769 122.820 -0.205 0.000 2.498 61 A HA 0.597 4.916 4.320 -0.002 0.000 0.239 61 A C 0.392 177.877 177.584 -0.165 0.000 1.068 61 A CA 0.169 52.031 52.037 -0.292 0.000 0.766 61 A CB 0.086 19.005 19.000 -0.135 0.000 1.003 61 A HN 0.649 nan 8.150 nan 0.000 0.497 62 F N 0.328 120.299 119.950 0.035 0.000 2.378 62 F HA 0.597 5.123 4.527 -0.002 0.000 0.319 62 F C 0.797 176.629 175.800 0.054 0.000 1.155 62 F CA -0.479 57.551 58.000 0.050 0.000 1.157 62 F CB 0.655 39.675 39.000 0.033 0.000 1.252 62 F HN 0.386 nan 8.300 nan 0.000 0.550 63 M N 0.774 120.553 119.600 0.297 0.000 2.393 63 M HA 0.338 4.817 4.480 -0.002 0.000 0.299 63 M C -0.471 175.949 176.300 0.201 0.000 1.103 63 M CA -0.769 54.645 55.300 0.189 0.000 0.910 63 M CB 2.539 35.222 32.600 0.139 0.000 1.659 63 M HN 0.685 nan 8.290 nan 0.000 0.445 64 S N 1.414 117.200 115.700 0.143 0.000 2.652 64 S HA 0.467 4.936 4.470 -0.002 0.000 0.270 64 S C -2.301 172.376 174.600 0.128 0.000 1.243 64 S CA -1.103 57.182 58.200 0.141 0.000 0.999 64 S CB 0.883 64.133 63.200 0.083 0.000 0.973 64 S HN 0.428 nan 8.310 nan 0.000 0.544 65 P HA -0.058 nan 4.420 nan 0.000 0.216 65 P C 1.417 178.727 177.300 0.016 0.000 1.150 65 P CA 1.331 64.467 63.100 0.059 0.000 0.837 65 P CB -0.108 31.633 31.700 0.067 0.000 0.786 66 S N -0.352 115.361 115.700 0.023 0.000 2.368 66 S HA -0.180 4.289 4.470 -0.002 0.000 0.225 66 S C 1.773 176.374 174.600 0.003 0.000 1.030 66 S CA 1.278 59.480 58.200 0.002 0.000 0.999 66 S CB -0.828 62.377 63.200 0.008 0.000 0.844 66 S HN 0.369 nan 8.310 nan 0.000 0.459 67 E N 0.962 121.175 120.200 0.021 0.000 2.051 67 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 67 E C 2.036 178.641 176.600 0.008 0.000 0.991 67 E CA 1.166 57.578 56.400 0.020 0.000 0.799 67 E CB -0.374 29.349 29.700 0.038 0.000 0.748 67 E HN 0.479 nan 8.360 nan 0.000 0.449 68 I N 1.386 121.960 120.570 0.007 0.000 2.226 68 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 68 I C 2.610 178.707 176.117 -0.033 0.000 1.100 68 I CA 1.001 62.291 61.300 -0.017 0.000 1.374 68 I CB -0.378 37.599 38.000 -0.039 0.000 1.057 68 I HN 0.072 nan 8.210 nan 0.000 0.413 69 A N 0.812 123.610 122.820 -0.037 0.000 1.933 69 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 69 A C 2.462 180.023 177.584 -0.037 0.000 1.175 69 A CA 2.102 54.109 52.037 -0.051 0.000 0.628 69 A CB -0.849 18.110 19.000 -0.068 0.000 0.814 69 A HN 0.536 nan 8.150 nan 0.000 0.444 70 S N -0.913 114.772 115.700 -0.025 0.000 2.507 70 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 70 S C 1.465 176.058 174.600 -0.012 0.000 0.988 70 S CA 1.162 59.352 58.200 -0.016 0.000 0.944 70 S CB -0.109 63.086 63.200 -0.009 0.000 0.762 70 S HN 0.429 nan 8.310 nan 0.000 0.526 71 K N 0.584 120.976 120.400 -0.014 0.000 2.393 71 K HA 0.391 4.710 4.320 -0.002 0.000 0.193 71 K C 0.578 177.170 176.600 -0.013 0.000 1.026 71 K CA -0.062 56.218 56.287 -0.011 0.000 1.064 71 K CB -0.150 32.344 32.500 -0.010 0.000 0.833 71 K HN 0.448 nan 8.250 nan 0.000 0.521 72 L N 1.749 122.961 121.223 -0.018 0.000 2.468 72 L HA 0.196 4.535 4.340 -0.002 0.000 0.254 72 L C -2.033 174.834 176.870 -0.005 0.000 1.171 72 L CA -2.055 52.776 54.840 -0.014 0.000 0.809 72 L CB -0.058 41.990 42.059 -0.020 0.000 1.155 72 L HN -0.191 nan 8.230 nan 0.000 0.473 73 P HA -0.051 nan 4.420 nan 0.000 0.264 73 P C -0.029 177.277 177.300 0.010 0.000 1.183 73 P CA 0.178 63.282 63.100 0.007 0.000 0.763 73 P CB 0.723 32.429 31.700 0.010 0.000 0.807 74 A N 3.408 126.233 122.820 0.009 0.000 1.927 74 A HA -0.239 4.080 4.320 -0.002 0.000 0.220 74 A C 2.068 179.665 177.584 0.021 0.000 1.185 74 A CA 2.456 54.499 52.037 0.011 0.000 0.639 74 A CB -1.730 17.275 19.000 0.009 0.000 0.820 74 A HN 0.619 nan 8.150 nan 0.000 0.451 75 S N -0.759 114.953 115.700 0.022 0.000 2.537 75 S HA -0.085 4.384 4.470 -0.002 0.000 0.240 75 S C 1.400 176.029 174.600 0.048 0.000 0.981 75 S CA 1.617 59.833 58.200 0.028 0.000 0.948 75 S CB -0.938 62.273 63.200 0.018 0.000 0.759 75 S HN 0.877 nan 8.310 nan 0.000 0.531 76 T N -2.094 112.494 114.554 0.057 0.000 3.054 76 T HA 0.240 4.589 4.350 -0.002 0.000 0.255 76 T C 0.475 175.260 174.700 0.141 0.000 1.035 76 T CA -0.423 61.738 62.100 0.102 0.000 0.941 76 T CB -0.291 68.617 68.868 0.065 0.000 1.026 76 T HN 0.403 nan 8.240 nan 0.000 0.533 77 Q N 3.389 123.230 119.800 0.068 0.000 2.678 77 Q HA 0.170 4.509 4.340 -0.002 0.000 0.222 77 Q C -0.062 175.950 176.000 0.020 0.000 1.281 77 Q CA -0.459 55.342 55.803 -0.003 0.000 0.994 77 Q CB 0.053 28.780 28.738 -0.018 0.000 1.452 77 Q HN 0.711 nan 8.270 nan 0.000 0.570 78 H N -1.105 117.963 119.070 -0.004 0.000 2.500 78 H HA 0.210 4.765 4.556 -0.002 0.000 0.351 78 H C 1.042 176.369 175.328 -0.001 0.000 1.281 78 H CA -0.307 55.740 56.048 -0.002 0.000 1.368 78 H CB 0.722 30.482 29.762 -0.003 0.000 1.616 78 H HN 0.349 nan 8.280 nan 0.000 0.591 79 S N -0.609 115.132 115.700 0.068 0.000 2.402 79 S HA -0.264 4.205 4.470 -0.002 0.000 0.233 79 S C 1.105 175.681 174.600 -0.040 0.000 1.030 79 S CA 1.738 59.942 58.200 0.006 0.000 1.003 79 S CB -0.367 62.859 63.200 0.043 0.000 0.813 79 S HN 0.729 nan 8.310 nan 0.000 0.477 80 D N -0.015 120.382 120.400 -0.004 0.000 2.340 80 D HA 0.220 4.859 4.640 -0.002 0.000 0.217 80 D C 1.358 177.550 176.300 -0.180 0.000 1.081 80 D CA -0.151 53.843 54.000 -0.011 0.000 0.842 80 D CB -0.142 40.742 40.800 0.141 0.000 0.934 80 D HN 0.271 nan 8.370 nan 0.000 0.511 81 L N 1.022 121.914 121.223 -0.552 0.000 1.989 81 L HA 0.003 4.342 4.340 -0.002 0.000 0.211 81 L C -0.933 175.823 176.870 -0.189 0.000 1.071 81 L CA 2.089 56.633 54.840 -0.493 0.000 0.749 81 L CB -1.260 40.468 42.059 -0.553 0.000 0.890 81 L HN 0.014 nan 8.230 nan 0.000 0.431 82 P HA -0.139 nan 4.420 nan 0.000 0.216 82 P C 1.147 178.426 177.300 -0.034 0.000 1.153 82 P CA 1.654 64.715 63.100 -0.066 0.000 0.858 82 P CB -0.242 31.432 31.700 -0.044 0.000 0.789 83 N N -0.515 118.168 118.700 -0.029 0.000 2.084 83 N HA -0.142 4.597 4.740 -0.002 0.000 0.190 83 N C 1.777 177.289 175.510 0.002 0.000 1.030 83 N CA 1.213 54.263 53.050 -0.000 0.000 0.849 83 N CB -0.462 38.029 38.487 0.007 0.000 1.012 83 N HN 0.240 nan 8.380 nan 0.000 0.423 84 R N 0.843 121.340 120.500 -0.005 0.000 2.075 84 R HA 0.045 4.384 4.340 -0.002 0.000 0.232 84 R C 2.451 178.738 176.300 -0.021 0.000 1.126 84 R CA 0.690 56.793 56.100 0.005 0.000 0.963 84 R CB -0.360 29.960 30.300 0.034 0.000 0.858 84 R HN 0.206 nan 8.270 nan 0.000 0.435 85 L N 0.491 121.686 121.223 -0.047 0.000 2.046 85 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 85 L C 2.143 178.953 176.870 -0.101 0.000 1.077 85 L CA 1.320 56.110 54.840 -0.084 0.000 0.747 85 L CB -0.493 41.508 42.059 -0.098 0.000 0.896 85 L HN 0.171 nan 8.230 nan 0.000 0.432 86 D N 0.272 120.646 120.400 -0.044 0.000 2.149 86 D HA -0.191 4.448 4.640 -0.002 0.000 0.198 86 D C 2.279 178.589 176.300 0.016 0.000 0.990 86 D CA 1.343 55.348 54.000 0.009 0.000 0.839 86 D CB 0.135 40.989 40.800 0.088 0.000 0.948 86 D HN 0.122 nan 8.370 nan 0.000 0.460 87 R N -0.770 119.738 120.500 0.012 0.000 2.096 87 R HA -0.036 4.302 4.340 -0.002 0.000 0.235 87 R C 2.476 178.783 176.300 0.011 0.000 1.127 87 R CA 1.252 57.368 56.100 0.026 0.000 0.968 87 R CB -0.198 30.116 30.300 0.024 0.000 0.861 87 R HN 0.339 nan 8.270 nan 0.000 0.440 88 M N 0.238 119.819 119.600 -0.032 0.000 2.160 88 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 88 M C 2.155 178.410 176.300 -0.076 0.000 1.073 88 M CA 1.465 56.738 55.300 -0.046 0.000 1.142 88 M CB -0.194 32.357 32.600 -0.082 0.000 1.358 88 M HN 0.080 nan 8.290 nan 0.000 0.422 89 L N -0.402 120.698 121.223 -0.207 0.000 2.079 89 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 89 L C 2.642 179.419 176.870 -0.155 0.000 1.081 89 L CA 1.356 55.934 54.840 -0.436 0.000 0.752 89 L CB -0.676 40.708 42.059 -1.124 0.000 0.896 89 L HN 0.278 nan 8.230 nan 0.000 0.433 90 R N -0.177 120.354 120.500 0.051 0.000 2.083 90 R HA -0.182 4.157 4.340 -0.002 0.000 0.237 90 R C 2.358 178.765 176.300 0.179 0.000 1.137 90 R CA 1.403 57.626 56.100 0.205 0.000 0.951 90 R CB -0.350 30.045 30.300 0.159 0.000 0.851 90 R HN 0.336 nan 8.270 nan 0.000 0.434 91 L N 0.792 122.109 121.223 0.156 0.000 2.017 91 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 91 L C 2.194 179.266 176.870 0.336 0.000 1.073 91 L CA 1.449 56.434 54.840 0.242 0.000 0.745 91 L CB -0.253 41.930 42.059 0.207 0.000 0.894 91 L HN 0.301 nan 8.230 nan 0.000 0.432 92 L N -0.586 120.791 121.223 0.257 0.000 2.083 92 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 92 L C 2.785 179.833 176.870 0.297 0.000 1.083 92 L CA 1.145 56.178 54.840 0.320 0.000 0.752 92 L CB -0.732 41.474 42.059 0.244 0.000 0.899 92 L HN 0.271 nan 8.230 nan 0.000 0.433 93 A N -0.692 122.276 122.820 0.247 0.000 1.930 93 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 93 A C 2.480 180.159 177.584 0.158 0.000 1.175 93 A CA 1.793 53.967 52.037 0.228 0.000 0.627 93 A CB -0.494 18.683 19.000 0.294 0.000 0.815 93 A HN 0.357 nan 8.150 nan 0.000 0.443 94 S N -1.541 114.254 115.700 0.159 0.000 2.419 94 S HA -0.101 4.368 4.470 -0.002 0.000 0.233 94 S C 1.095 175.649 174.600 -0.076 0.000 1.016 94 S CA 0.947 59.174 58.200 0.046 0.000 0.974 94 S CB -0.421 62.814 63.200 0.059 0.000 0.786 94 S HN 0.658 nan 8.310 nan 0.000 0.492 95 Y N 1.475 121.771 120.300 -0.006 0.000 2.532 95 Y HA 0.227 4.776 4.550 -0.002 0.000 0.283 95 Y C 1.182 177.056 175.900 -0.043 0.000 1.181 95 Y CA -0.471 57.563 58.100 -0.110 0.000 1.256 95 Y CB -0.270 38.004 38.460 -0.310 0.000 1.112 95 Y HN 0.085 nan 8.280 nan 0.000 0.521 96 S N -1.866 113.888 115.700 0.090 0.000 3.127 96 S HA -0.217 4.252 4.470 -0.002 0.000 0.281 96 S C 1.363 176.040 174.600 0.128 0.000 1.293 96 S CA 0.854 59.104 58.200 0.083 0.000 1.156 96 S CB -1.678 61.544 63.200 0.036 0.000 1.389 96 S HN 0.326 nan 8.310 nan 0.000 0.672 97 V N 0.061 120.087 119.914 0.187 0.000 2.788 97 V HA 0.160 4.279 4.120 -0.002 0.000 0.251 97 V C 0.880 177.107 176.094 0.221 0.000 1.068 97 V CA 1.378 63.796 62.300 0.196 0.000 1.090 97 V CB -0.197 31.774 31.823 0.246 0.000 0.710 97 V HN 0.454 nan 8.190 nan 0.000 0.467 98 L N -0.374 120.988 121.223 0.231 0.000 2.323 98 L HA 0.548 4.887 4.340 -0.002 0.000 0.265 98 L C 0.075 177.050 176.870 0.175 0.000 1.012 98 L CA -0.475 54.506 54.840 0.234 0.000 0.820 98 L CB 2.229 44.452 42.059 0.274 0.000 1.334 98 L HN 0.118 nan 8.230 nan 0.000 0.427 99 T N -1.926 112.704 114.554 0.127 0.000 2.943 99 T HA 0.643 4.992 4.350 -0.002 0.000 0.284 99 T C -0.372 174.265 174.700 -0.105 0.000 1.015 99 T CA -0.691 61.407 62.100 -0.002 0.000 1.042 99 T CB 1.988 70.824 68.868 -0.054 0.000 1.055 99 T HN 0.500 nan 8.240 nan 0.000 0.500 100 S N -0.036 115.525 115.700 -0.232 0.000 2.564 100 S HA 0.785 5.254 4.470 -0.002 0.000 0.274 100 S C -0.865 173.490 174.600 -0.409 0.000 1.124 100 S CA -0.394 57.561 58.200 -0.407 0.000 0.869 100 S CB 1.890 64.871 63.200 -0.365 0.000 1.105 100 S HN 1.235 nan 8.310 nan 0.000 0.472 101 T N 0.684 114.966 114.554 -0.454 0.000 2.658 101 T HA 0.672 5.021 4.350 -0.002 0.000 0.306 101 T C -1.764 172.797 174.700 -0.232 0.000 1.544 101 T CA 0.046 61.968 62.100 -0.295 0.000 0.991 101 T CB 1.015 69.717 68.868 -0.277 0.000 1.774 101 T HN 1.046 nan 8.240 nan 0.000 0.479 102 T N 0.368 114.850 114.554 -0.120 0.000 2.893 102 T HA 0.798 5.147 4.350 -0.002 0.000 0.293 102 T C -0.735 173.959 174.700 -0.011 0.000 1.027 102 T CA -0.985 61.071 62.100 -0.072 0.000 0.988 102 T CB 1.432 70.264 68.868 -0.060 0.000 1.043 102 T HN 0.899 nan 8.240 nan 0.000 0.461 103 R N 0.703 121.209 120.500 0.011 0.000 2.740 103 R HA 0.703 5.042 4.340 -0.002 0.000 0.282 103 R C -1.033 175.280 176.300 0.021 0.000 0.969 103 R CA -0.720 55.402 56.100 0.036 0.000 0.918 103 R CB 1.285 31.625 30.300 0.067 0.000 1.175 103 R HN 0.543 nan 8.270 nan 0.000 0.464 104 T N 3.828 118.394 114.554 0.020 0.000 2.889 104 T HA 0.300 4.649 4.350 -0.002 0.000 0.291 104 T C 0.677 175.385 174.700 0.014 0.000 0.995 104 T CA -0.549 61.559 62.100 0.013 0.000 1.092 104 T CB 0.538 69.412 68.868 0.011 0.000 0.954 104 T HN 0.337 nan 8.240 nan 0.000 0.506 105 I N 2.011 122.588 120.570 0.011 0.000 2.970 105 I HA 0.221 4.390 4.170 -0.002 0.000 0.310 105 I C 1.952 178.074 176.117 0.008 0.000 1.010 105 I CA -0.658 60.648 61.300 0.010 0.000 1.228 105 I CB 0.239 38.245 38.000 0.009 0.000 1.433 105 I HN 0.822 nan 8.210 nan 0.000 0.573 106 E N 1.756 121.960 120.200 0.007 0.000 2.130 106 E HA -0.263 4.086 4.350 -0.002 0.000 0.196 106 E C 0.614 177.217 176.600 0.005 0.000 0.998 106 E CA 1.830 58.234 56.400 0.006 0.000 0.806 106 E CB 0.112 29.815 29.700 0.005 0.000 0.738 106 E HN 0.747 nan 8.360 nan 0.000 0.459 107 D N -1.542 118.861 120.400 0.005 0.000 2.336 107 D HA 0.103 4.742 4.640 -0.002 0.000 0.228 107 D C 1.114 177.416 176.300 0.004 0.000 1.120 107 D CA 0.610 54.612 54.000 0.004 0.000 0.839 107 D CB 0.315 41.117 40.800 0.004 0.000 0.932 107 D HN 0.323 nan 8.370 nan 0.000 0.509 108 G N -0.888 107.915 108.800 0.005 0.000 2.176 108 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.253 108 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.253 108 G C 0.692 175.595 174.900 0.004 0.000 0.979 108 G CA -0.036 45.067 45.100 0.004 0.000 0.641 108 G HN 0.800 nan 8.290 nan 0.000 0.530 109 G N -0.199 108.604 108.800 0.005 0.000 2.606 109 G HA2 0.697 4.656 3.960 -0.002 0.000 0.252 109 G HA3 0.697 4.656 3.960 -0.002 0.000 0.252 109 G C 0.169 175.071 174.900 0.004 0.000 1.206 109 G CA 0.575 45.677 45.100 0.004 0.000 0.861 109 G HN 1.610 nan 8.290 nan 0.000 0.561 110 A N 0.372 123.193 122.820 0.002 0.000 2.374 110 A HA 0.807 5.126 4.320 -0.002 0.000 0.317 110 A C -0.299 177.283 177.584 -0.003 0.000 1.094 110 A CA -0.680 51.356 52.037 -0.001 0.000 0.765 110 A CB 1.443 20.439 19.000 -0.006 0.000 1.268 110 A HN 0.903 nan 8.150 nan 0.000 0.438 111 E N 1.308 121.505 120.200 -0.005 0.000 2.331 111 E HA 0.542 4.891 4.350 -0.002 0.000 0.275 111 E C -0.738 175.845 176.600 -0.029 0.000 0.895 111 E CA -0.956 55.441 56.400 -0.006 0.000 0.753 111 E CB 1.692 31.398 29.700 0.010 0.000 1.216 111 E HN 0.653 nan 8.360 nan 0.000 0.434 112 R N 1.840 122.310 120.500 -0.049 0.000 2.438 112 R HA 0.379 4.718 4.340 -0.002 0.000 0.287 112 R C -0.389 175.821 176.300 -0.150 0.000 1.077 112 R CA -0.342 55.671 56.100 -0.144 0.000 1.034 112 R CB 0.916 31.112 30.300 -0.172 0.000 0.993 112 R HN 0.512 nan 8.270 nan 0.000 0.459 113 V N 1.403 121.160 119.914 -0.262 0.000 3.040 113 V HA 0.634 4.753 4.120 -0.002 0.000 0.312 113 V C -1.456 174.420 176.094 -0.363 0.000 1.115 113 V CA -1.045 61.179 62.300 -0.126 0.000 0.998 113 V CB 1.679 33.539 31.823 0.062 0.000 1.042 113 V HN 0.739 nan 8.190 nan 0.000 0.433 114 Y N 0.607 120.902 120.300 -0.008 0.000 2.570 114 Y HA 0.955 5.504 4.550 -0.002 0.000 0.345 114 Y C 0.682 176.622 175.900 0.067 0.000 1.014 114 Y CA -0.038 58.035 58.100 -0.046 0.000 1.063 114 Y CB 2.673 41.134 38.460 0.001 0.000 1.272 114 Y HN 1.148 nan 8.280 nan 0.000 0.477 115 G N 0.608 109.538 108.800 0.217 0.000 2.725 115 G HA2 0.646 4.605 3.960 -0.002 0.000 0.288 115 G HA3 0.646 4.605 3.960 -0.002 0.000 0.288 115 G C -2.026 173.029 174.900 0.258 0.000 1.399 115 G CA -1.083 44.223 45.100 0.343 0.000 0.859 115 G HN 0.519 nan 8.290 nan 0.000 0.479 116 L N 1.560 122.934 121.223 0.252 0.000 2.312 116 L HA 0.447 4.786 4.340 -0.002 0.000 0.281 116 L C 1.161 178.135 176.870 0.173 0.000 1.070 116 L CA -0.666 54.302 54.840 0.213 0.000 0.805 116 L CB 1.581 43.753 42.059 0.188 0.000 1.174 116 L HN 0.694 nan 8.230 nan 0.000 0.434 117 S N 2.491 118.284 115.700 0.154 0.000 2.686 117 S HA 0.231 4.700 4.470 -0.002 0.000 0.270 117 S C 0.982 175.647 174.600 0.110 0.000 1.194 117 S CA -0.647 57.628 58.200 0.125 0.000 0.990 117 S CB 1.004 64.274 63.200 0.116 0.000 1.029 117 S HN 0.788 nan 8.310 nan 0.000 0.560 118 M N 0.377 120.039 119.600 0.103 0.000 2.213 118 M HA -0.074 4.404 4.480 -0.002 0.000 0.263 118 M C 1.483 177.876 176.300 0.155 0.000 1.062 118 M CA 1.450 56.811 55.300 0.101 0.000 1.105 118 M CB -0.428 32.236 32.600 0.106 0.000 1.385 118 M HN 0.648 nan 8.290 nan 0.000 0.417 119 V N -0.576 119.436 119.914 0.164 0.000 2.407 119 V HA -0.096 4.023 4.120 -0.002 0.000 0.245 119 V C 2.504 178.716 176.094 0.195 0.000 1.041 119 V CA 1.883 64.307 62.300 0.207 0.000 1.040 119 V CB -1.404 30.492 31.823 0.123 0.000 0.671 119 V HN 0.652 nan 8.190 nan 0.000 0.455 120 G N 1.211 110.088 108.800 0.128 0.000 2.448 120 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.219 120 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.219 120 G C 1.494 176.426 174.900 0.053 0.000 1.127 120 G CA 1.088 46.236 45.100 0.081 0.000 0.766 120 G HN 0.687 nan 8.290 nan 0.000 0.552 121 K N -0.581 119.840 120.400 0.036 0.000 2.209 121 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 121 K C 1.712 178.259 176.600 -0.088 0.000 1.048 121 K CA 1.042 57.299 56.287 -0.050 0.000 0.940 121 K CB -0.505 31.905 32.500 -0.150 0.000 0.729 121 K HN 0.376 nan 8.250 nan 0.000 0.451 122 Y N 1.356 121.664 120.300 0.014 0.000 2.632 122 Y HA 0.065 4.614 4.550 -0.002 0.000 0.301 122 Y C 1.342 177.251 175.900 0.016 0.000 1.172 122 Y CA 0.384 58.491 58.100 0.011 0.000 1.328 122 Y CB 0.123 38.551 38.460 -0.052 0.000 1.016 122 Y HN -0.010 nan 8.280 nan 0.000 0.529 123 L N -0.474 120.788 121.223 0.065 0.000 2.700 123 L HA 0.179 4.518 4.340 -0.002 0.000 0.234 123 L C -0.268 176.762 176.870 0.266 0.000 1.156 123 L CA -0.126 54.687 54.840 -0.045 0.000 0.946 123 L CB 0.134 41.763 42.059 -0.715 0.000 1.216 123 L HN -0.152 nan 8.230 nan 0.000 0.493 124 V N 0.850 120.921 119.914 0.262 0.000 2.370 124 V HA 0.204 4.322 4.120 -0.002 0.000 0.279 124 V C -1.318 174.721 176.094 -0.092 0.000 1.029 124 V CA -1.158 61.226 62.300 0.139 0.000 0.870 124 V CB 1.495 33.367 31.823 0.081 0.000 0.984 124 V HN -0.030 nan 8.190 nan 0.000 0.451 125 P HA -0.221 nan 4.420 nan 0.000 0.218 125 P C 0.897 177.948 177.300 -0.415 0.000 1.154 125 P CA 1.779 64.283 63.100 -0.994 0.000 0.872 125 P CB 0.138 31.462 31.700 -0.626 0.000 0.790 126 D N -2.262 118.019 120.400 -0.198 0.000 2.339 126 D HA -0.009 4.630 4.640 -0.002 0.000 0.217 126 D C 0.405 176.676 176.300 -0.048 0.000 1.050 126 D CA -0.123 53.818 54.000 -0.097 0.000 0.856 126 D CB -0.841 39.919 40.800 -0.067 0.000 0.922 126 D HN 0.053 nan 8.370 nan 0.000 0.518 127 E N 1.028 121.206 120.200 -0.035 0.000 2.585 127 E HA -0.058 4.291 4.350 -0.002 0.000 0.252 127 E C 1.200 177.794 176.600 -0.010 0.000 0.981 127 E CA 0.223 56.605 56.400 -0.031 0.000 0.943 127 E CB 0.647 30.323 29.700 -0.041 0.000 0.923 127 E HN 0.172 nan 8.360 nan 0.000 0.486 128 S N 5.516 121.203 115.700 -0.021 0.000 2.399 128 S HA -0.170 4.299 4.470 -0.002 0.000 0.231 128 S C 1.546 176.164 174.600 0.030 0.000 1.022 128 S CA 0.641 58.844 58.200 0.004 0.000 0.983 128 S CB -0.119 63.081 63.200 -0.001 0.000 0.803 128 S HN 0.555 nan 8.310 nan 0.000 0.480 129 R N 2.088 122.589 120.500 0.001 0.000 2.237 129 R HA 0.213 4.552 4.340 -0.002 0.000 0.219 129 R C 1.192 177.615 176.300 0.205 0.000 1.080 129 R CA 0.801 56.949 56.100 0.080 0.000 0.995 129 R CB -0.894 29.377 30.300 -0.049 0.000 0.875 129 R HN 0.652 nan 8.270 nan 0.000 0.462 130 G N -0.186 108.710 108.800 0.160 0.000 2.375 130 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.663 130 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.663 130 G C -2.095 172.991 174.900 0.310 0.000 1.391 130 G CA -0.861 44.379 45.100 0.233 0.000 0.949 130 G HN 0.112 nan 8.290 nan 0.000 0.646 131 Y N 1.224 121.590 120.300 0.111 0.000 2.335 131 Y HA 0.740 5.289 4.550 -0.002 0.000 0.338 131 Y C 0.772 176.721 175.900 0.082 0.000 0.977 131 Y CA -1.443 56.712 58.100 0.093 0.000 1.114 131 Y CB 1.414 39.910 38.460 0.060 0.000 1.182 131 Y HN 0.447 nan 8.280 nan 0.000 0.463 132 L N 4.647 125.699 121.223 -0.285 0.000 2.781 132 L HA 0.304 4.643 4.340 -0.002 0.000 0.245 132 L C 1.898 178.514 176.870 -0.424 0.000 1.118 132 L CA 0.633 55.294 54.840 -0.298 0.000 0.918 132 L CB 0.150 42.100 42.059 -0.181 0.000 1.246 132 L HN 0.783 nan 8.230 nan 0.000 0.526 133 A N 0.573 122.898 122.820 -0.825 0.000 2.015 133 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 133 A C 2.423 179.814 177.584 -0.321 0.000 1.163 133 A CA 1.664 53.392 52.037 -0.515 0.000 0.646 133 A CB -0.401 18.389 19.000 -0.350 0.000 0.806 133 A HN 0.462 nan 8.150 nan 0.000 0.448 134 S N -1.348 114.080 115.700 -0.453 0.000 2.442 134 S HA -0.134 4.335 4.470 -0.002 0.000 0.236 134 S C 1.614 176.256 174.600 0.069 0.000 1.007 134 S CA 1.196 59.379 58.200 -0.029 0.000 0.965 134 S CB -0.644 62.618 63.200 0.104 0.000 0.773 134 S HN 0.489 nan 8.310 nan 0.000 0.504 135 F N 2.878 122.793 119.950 -0.059 0.000 2.367 135 F HA 0.064 4.590 4.527 -0.002 0.000 0.298 135 F C 2.321 178.210 175.800 0.148 0.000 1.094 135 F CA 1.198 59.242 58.000 0.074 0.000 1.409 135 F CB -0.675 38.336 39.000 0.019 0.000 1.064 135 F HN 0.152 nan 8.300 nan 0.000 0.528 136 T N -0.668 113.932 114.554 0.077 0.000 2.746 136 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 136 T C 1.889 176.586 174.700 -0.005 0.000 1.039 136 T CA 2.003 64.113 62.100 0.017 0.000 1.142 136 T CB -0.548 68.319 68.868 -0.001 0.000 0.866 136 T HN 0.252 nan 8.240 nan 0.000 0.444 137 T N 1.986 116.563 114.554 0.039 0.000 2.759 137 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 137 T C 1.538 176.303 174.700 0.109 0.000 1.042 137 T CA 1.101 63.253 62.100 0.085 0.000 1.140 137 T CB -0.490 68.451 68.868 0.122 0.000 0.864 137 T HN 0.398 nan 8.240 nan 0.000 0.455 138 F N 1.900 121.792 119.950 -0.098 0.000 2.084 138 F HA 0.026 4.552 4.527 -0.002 0.000 0.296 138 F C 1.921 177.700 175.800 -0.035 0.000 1.111 138 F CA 0.985 58.914 58.000 -0.119 0.000 1.224 138 F CB -0.676 38.136 39.000 -0.314 0.000 0.991 138 F HN 0.028 nan 8.300 nan 0.000 0.471 139 L N -0.407 120.601 121.223 -0.358 0.000 2.079 139 L HA -0.293 4.046 4.340 -0.002 0.000 0.210 139 L C 2.237 179.172 176.870 0.109 0.000 1.081 139 L CA 1.272 56.023 54.840 -0.147 0.000 0.752 139 L CB -0.975 41.018 42.059 -0.111 0.000 0.896 139 L HN 0.269 nan 8.230 nan 0.000 0.433 140 C N -1.562 117.754 119.300 0.027 0.000 2.613 140 C HA 0.033 4.491 4.460 -0.002 0.000 0.273 140 C C 1.114 176.121 174.990 0.030 0.000 1.304 140 C CA -1.027 58.022 59.018 0.050 0.000 1.702 140 C CB -1.619 26.133 27.740 0.020 0.000 1.792 140 C HN 0.247 nan 8.230 nan 0.000 0.588 141 Y N 2.613 122.833 120.300 -0.133 0.000 2.610 141 Y HA 0.130 4.678 4.550 -0.002 0.000 0.332 141 Y C -1.174 174.638 175.900 -0.146 0.000 1.201 141 Y CA -1.454 56.572 58.100 -0.123 0.000 1.465 141 Y CB 0.451 38.822 38.460 -0.149 0.000 1.283 141 Y HN 0.134 nan 8.280 nan 0.000 0.563 142 P HA -0.356 nan 4.420 nan 0.000 0.218 142 P C 1.179 178.303 177.300 -0.293 0.000 1.165 142 P CA 3.340 66.199 63.100 -0.402 0.000 0.922 142 P CB -0.012 31.393 31.700 -0.491 0.000 0.794 143 A N -0.967 121.712 122.820 -0.235 0.000 1.917 143 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 143 A C 2.242 179.636 177.584 -0.317 0.000 1.182 143 A CA 1.875 53.816 52.037 -0.159 0.000 0.633 143 A CB -1.735 17.299 19.000 0.058 0.000 0.819 143 A HN 0.141 nan 8.150 nan 0.000 0.448 144 L N -0.820 120.173 121.223 -0.384 0.000 2.141 144 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 144 L C 2.492 178.724 176.870 -1.064 0.000 1.094 144 L CA 0.624 54.930 54.840 -0.889 0.000 0.763 144 L CB -0.587 40.919 42.059 -0.923 0.000 0.908 144 L HN 0.361 nan 8.230 nan 0.000 0.437 145 L N -0.617 120.303 121.223 -0.505 0.000 2.012 145 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 145 L C 2.864 179.614 176.870 -0.201 0.000 1.073 145 L CA 1.236 55.937 54.840 -0.233 0.000 0.748 145 L CB -0.555 41.441 42.059 -0.106 0.000 0.891 145 L HN 0.340 nan 8.230 nan 0.000 0.431 146 Q N -0.507 119.154 119.800 -0.233 0.000 2.170 146 Q HA -0.131 4.208 4.340 -0.002 0.000 0.203 146 Q C 2.353 178.244 176.000 -0.181 0.000 0.976 146 Q CA 1.262 56.965 55.803 -0.167 0.000 0.858 146 Q CB -0.315 28.321 28.738 -0.170 0.000 0.907 146 Q HN 0.425 nan 8.270 nan 0.000 0.433 147 V N -0.636 119.068 119.914 -0.350 0.000 2.244 147 V HA -0.240 3.879 4.120 -0.002 0.000 0.244 147 V C 1.992 178.058 176.094 -0.046 0.000 1.042 147 V CA 1.736 63.835 62.300 -0.335 0.000 1.006 147 V CB -0.948 30.476 31.823 -0.664 0.000 0.641 147 V HN 0.411 nan 8.190 nan 0.000 0.446 148 W N -0.843 120.470 121.300 0.023 0.000 2.302 148 W HA -0.251 4.407 4.660 -0.002 0.000 0.320 148 W C 2.410 178.998 176.519 0.115 0.000 1.241 148 W CA 0.576 57.976 57.345 0.092 0.000 1.264 148 W CB -0.532 28.942 29.460 0.022 0.000 1.154 148 W HN 0.175 nan 8.180 nan 0.000 0.483 149 M N 0.172 119.936 119.600 0.273 0.000 2.686 149 M HA -0.043 4.436 4.480 -0.002 0.000 0.246 149 M C 0.366 176.752 176.300 0.143 0.000 1.096 149 M CA 1.115 56.518 55.300 0.171 0.000 1.076 149 M CB -1.095 31.563 32.600 0.096 0.000 1.504 149 M HN 0.073 nan 8.290 nan 0.000 0.524 150 N N -1.120 117.672 118.700 0.153 0.000 2.291 150 N HA 0.084 4.823 4.740 -0.002 0.000 0.244 150 N C 0.963 176.567 175.510 0.158 0.000 1.216 150 N CA -0.070 53.043 53.050 0.104 0.000 0.879 150 N CB 0.163 38.660 38.487 0.017 0.000 1.167 150 N HN 0.170 nan 8.380 nan 0.000 0.515 151 F N 3.291 123.304 119.950 0.106 0.000 2.085 151 F HA -0.341 4.185 4.527 -0.002 0.000 0.299 151 F C 2.298 178.184 175.800 0.143 0.000 1.096 151 F CA 2.009 60.100 58.000 0.151 0.000 1.227 151 F CB 0.148 39.251 39.000 0.172 0.000 0.983 151 F HN 0.102 nan 8.300 nan 0.000 0.482 152 K N 0.079 120.656 120.400 0.297 0.000 2.089 152 K HA -0.316 4.002 4.320 -0.002 0.000 0.210 152 K C 1.987 178.636 176.600 0.081 0.000 1.048 152 K CA 2.111 58.510 56.287 0.186 0.000 0.926 152 K CB -0.992 31.593 32.500 0.143 0.000 0.714 152 K HN 0.492 nan 8.250 nan 0.000 0.448 153 E N 0.829 121.054 120.200 0.042 0.000 2.118 153 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 153 E C 1.935 178.526 176.600 -0.015 0.000 0.992 153 E CA 1.155 57.557 56.400 0.004 0.000 0.804 153 E CB -0.142 29.547 29.700 -0.017 0.000 0.741 153 E HN 0.523 nan 8.360 nan 0.000 0.458 154 A N 0.044 122.828 122.820 -0.060 0.000 2.066 154 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 154 A C 2.215 179.910 177.584 0.184 0.000 1.157 154 A CA 0.765 52.761 52.037 -0.069 0.000 0.670 154 A CB -0.061 18.717 19.000 -0.370 0.000 0.804 154 A HN 0.207 nan 8.150 nan 0.000 0.453 155 V N -0.015 119.984 119.914 0.142 0.000 2.302 155 V HA -0.175 3.944 4.120 -0.002 0.000 0.243 155 V C 2.708 178.841 176.094 0.066 0.000 1.036 155 V CA 1.948 64.319 62.300 0.117 0.000 1.020 155 V CB -0.453 31.418 31.823 0.080 0.000 0.657 155 V HN 0.555 nan 8.190 nan 0.000 0.453 156 V N -1.380 118.565 119.914 0.051 0.000 2.591 156 V HA 0.016 4.135 4.120 -0.002 0.000 0.249 156 V C 0.885 176.995 176.094 0.026 0.000 1.053 156 V CA 1.327 63.647 62.300 0.032 0.000 1.068 156 V CB -0.426 31.414 31.823 0.028 0.000 0.689 156 V HN 0.506 nan 8.190 nan 0.000 0.462 157 D N 0.590 121.004 120.400 0.024 0.000 2.313 157 D HA 0.179 4.818 4.640 -0.002 0.000 0.239 157 D C 1.052 177.365 176.300 0.022 0.000 1.142 157 D CA -0.137 53.871 54.000 0.013 0.000 0.847 157 D CB 1.257 42.055 40.800 -0.003 0.000 1.082 157 D HN 0.425 nan 8.370 nan 0.000 0.480 158 E N 3.407 123.620 120.200 0.022 0.000 2.492 158 E HA -0.208 4.141 4.350 -0.002 0.000 0.204 158 E C 0.536 177.148 176.600 0.020 0.000 1.073 158 E CA 0.166 56.584 56.400 0.030 0.000 0.887 158 E CB 0.069 29.782 29.700 0.021 0.000 0.813 158 E HN 0.652 nan 8.360 nan 0.000 0.562 175 M N 0.912 120.474 119.600 -0.063 0.000 2.139 175 M HA 0.097 4.576 4.480 -0.002 0.000 0.260 175 M C 2.288 178.480 176.300 -0.178 0.000 1.078 175 M CA 2.595 57.826 55.300 -0.114 0.000 1.106 175 M CB -1.511 31.063 32.600 -0.043 0.000 1.275 175 M HN 0.250 nan 8.290 nan 0.000 0.425 176 G N 0.665 109.396 108.800 -0.116 0.000 2.529 176 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 176 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 176 G C 0.831 175.627 174.900 -0.174 0.000 1.177 176 G CA 1.062 46.097 45.100 -0.109 0.000 0.773 176 G HN 0.489 nan 8.290 nan 0.000 0.573 177 K N 1.567 121.826 120.400 -0.235 0.000 2.166 177 K HA 0.195 4.513 4.320 -0.002 0.000 0.273 177 K C -0.446 175.749 176.600 -0.675 0.000 1.095 177 K CA -0.113 55.979 56.287 -0.325 0.000 0.985 177 K CB -0.764 31.620 32.500 -0.194 0.000 1.172 177 K HN 0.251 nan 8.250 nan 0.000 0.401 178 D N 3.585 123.749 120.400 -0.394 0.000 3.373 178 D HA -0.093 4.546 4.640 -0.002 0.000 0.198 178 D C -0.252 175.912 176.300 -0.226 0.000 1.085 178 D CA 0.050 53.854 54.000 -0.327 0.000 0.919 178 D CB -0.135 40.344 40.800 -0.534 0.000 0.734 178 D HN 0.490 nan 8.370 nan 0.000 0.365 179 K N 1.615 121.940 120.400 -0.125 0.000 2.439 179 K HA -0.063 4.256 4.320 -0.002 0.000 0.197 179 K C 1.834 178.402 176.600 -0.054 0.000 1.041 179 K CA 0.352 56.590 56.287 -0.081 0.000 0.970 179 K CB 0.158 32.627 32.500 -0.050 0.000 0.773 179 K HN 0.503 nan 8.250 nan 0.000 0.479 180 K N 0.999 121.378 120.400 -0.036 0.000 1.991 180 K HA -0.031 4.288 4.320 -0.002 0.000 0.207 180 K C 2.163 178.704 176.600 -0.099 0.000 1.045 180 K CA 0.907 57.198 56.287 0.007 0.000 0.937 180 K CB -0.042 32.532 32.500 0.124 0.000 0.720 180 K HN -0.014 nan 8.250 nan 0.000 0.438 181 M N 1.385 120.835 119.600 -0.251 0.000 2.108 181 M HA -0.230 4.249 4.480 -0.002 0.000 0.261 181 M C 2.023 178.218 176.300 -0.175 0.000 1.066 181 M CA 1.776 56.723 55.300 -0.589 0.000 1.107 181 M CB -0.389 31.889 32.600 -0.538 0.000 1.356 181 M HN 0.276 nan 8.290 nan 0.000 0.406 182 N N -0.303 118.345 118.700 -0.087 0.000 2.104 182 N HA -0.251 4.488 4.740 -0.002 0.000 0.190 182 N C 1.814 177.355 175.510 0.052 0.000 1.024 182 N CA 1.472 54.537 53.050 0.026 0.000 0.853 182 N CB -0.248 38.232 38.487 -0.012 0.000 1.008 182 N HN 0.526 nan 8.380 nan 0.000 0.424 183 Q N 1.146 120.946 119.800 0.000 0.000 2.084 183 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 183 Q C 2.245 178.252 176.000 0.011 0.000 0.978 183 Q CA 1.031 56.837 55.803 0.005 0.000 0.844 183 Q CB -0.228 28.513 28.738 0.005 0.000 0.898 183 Q HN 0.521 nan 8.270 nan 0.000 0.426 184 I N 0.180 120.758 120.570 0.013 0.000 2.252 184 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 184 I C 2.280 178.429 176.117 0.052 0.000 1.102 184 I CA 0.963 62.294 61.300 0.050 0.000 1.385 184 I CB -0.419 37.611 38.000 0.050 0.000 1.064 184 I HN 0.137 nan 8.210 nan 0.000 0.414 185 F N 2.427 122.313 119.950 -0.108 0.000 2.075 185 F HA -0.234 4.292 4.527 -0.002 0.000 0.297 185 F C 2.370 178.033 175.800 -0.229 0.000 1.113 185 F CA 1.735 59.516 58.000 -0.365 0.000 1.218 185 F CB -0.577 38.187 39.000 -0.393 0.000 0.984 185 F HN 0.068 nan 8.300 nan 0.000 0.472 186 N N 0.903 119.423 118.700 -0.299 0.000 2.120 186 N HA -0.223 4.516 4.740 -0.002 0.000 0.188 186 N C 1.922 177.285 175.510 -0.245 0.000 1.024 186 N CA 1.548 54.397 53.050 -0.335 0.000 0.852 186 N CB -0.551 37.876 38.487 -0.100 0.000 1.003 186 N HN 0.392 nan 8.380 nan 0.000 0.424 187 K N 1.202 121.526 120.400 -0.126 0.000 2.057 187 K HA -0.101 4.217 4.320 -0.002 0.000 0.207 187 K C 2.206 178.778 176.600 -0.047 0.000 1.049 187 K CA 1.666 57.924 56.287 -0.048 0.000 0.931 187 K CB -0.083 32.428 32.500 0.017 0.000 0.714 187 K HN 0.213 nan 8.250 nan 0.000 0.440 188 S N 0.098 115.752 115.700 -0.077 0.000 2.399 188 S HA -0.140 4.329 4.470 -0.002 0.000 0.231 188 S C 1.985 176.552 174.600 -0.055 0.000 1.022 188 S CA 1.029 59.231 58.200 0.004 0.000 0.983 188 S CB -0.229 63.039 63.200 0.113 0.000 0.803 188 S HN 0.217 nan 8.310 nan 0.000 0.480 189 M N 1.265 120.713 119.600 -0.253 0.000 2.132 189 M HA 0.051 4.530 4.480 -0.002 0.000 0.263 189 M C 2.351 178.574 176.300 -0.128 0.000 1.065 189 M CA 0.907 56.054 55.300 -0.256 0.000 1.122 189 M CB -1.463 30.861 32.600 -0.461 0.000 1.365 189 M HN 0.269 nan 8.290 nan 0.000 0.411 190 V N 1.069 120.920 119.914 -0.105 0.000 2.295 190 V HA -0.276 3.842 4.120 -0.002 0.000 0.246 190 V C 2.005 178.102 176.094 0.005 0.000 1.049 190 V CA 1.939 64.215 62.300 -0.040 0.000 1.024 190 V CB -0.757 31.051 31.823 -0.024 0.000 0.648 190 V HN 0.354 nan 8.190 nan 0.000 0.447 191 D N -0.080 120.338 120.400 0.030 0.000 2.097 191 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 191 D C 2.197 178.525 176.300 0.046 0.000 0.984 191 D CA 1.287 55.336 54.000 0.081 0.000 0.826 191 D CB -0.445 40.441 40.800 0.143 0.000 0.973 191 D HN 0.322 nan 8.370 nan 0.000 0.460 192 V N 0.784 120.696 119.914 -0.004 0.000 2.343 192 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 192 V C 2.754 178.851 176.094 0.004 0.000 1.051 192 V CA 1.338 63.617 62.300 -0.036 0.000 1.036 192 V CB -0.518 31.237 31.823 -0.114 0.000 0.654 192 V HN 0.333 nan 8.190 nan 0.000 0.451 193 C N 0.304 119.603 119.300 -0.001 0.000 2.429 193 C HA -0.123 4.336 4.460 -0.002 0.000 0.277 193 C C 3.086 178.102 174.990 0.044 0.000 1.262 193 C CA 0.941 59.968 59.018 0.015 0.000 1.733 193 C CB -1.211 26.525 27.740 -0.007 0.000 2.010 193 C HN 0.598 nan 8.230 nan 0.000 0.483 194 A N -0.685 122.165 122.820 0.050 0.000 1.933 194 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 194 A C 2.253 179.900 177.584 0.105 0.000 1.175 194 A CA 2.495 54.574 52.037 0.069 0.000 0.628 194 A CB -1.115 17.927 19.000 0.069 0.000 0.814 194 A HN 0.633 nan 8.150 nan 0.000 0.444 195 T N 0.080 114.703 114.554 0.116 0.000 2.777 195 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 195 T C 1.751 176.605 174.700 0.256 0.000 1.040 195 T CA 1.680 63.877 62.100 0.162 0.000 1.141 195 T CB -0.235 68.681 68.868 0.079 0.000 0.868 195 T HN 0.684 nan 8.240 nan 0.000 0.444 196 E N 0.651 120.986 120.200 0.225 0.000 2.072 196 E HA -0.041 4.307 4.350 -0.002 0.000 0.191 196 E C 2.254 178.937 176.600 0.139 0.000 0.985 196 E CA 0.854 57.428 56.400 0.290 0.000 0.801 196 E CB -0.121 29.675 29.700 0.160 0.000 0.750 196 E HN 0.301 nan 8.360 nan 0.000 0.452 197 M N 0.866 120.525 119.600 0.098 0.000 2.175 197 M HA -0.116 4.363 4.480 -0.002 0.000 0.264 197 M C 2.191 178.546 176.300 0.091 0.000 1.063 197 M CA 1.321 56.665 55.300 0.073 0.000 1.119 197 M CB -0.663 31.972 32.600 0.057 0.000 1.377 197 M HN -0.003 nan 8.290 nan 0.000 0.415 198 K N 0.297 120.766 120.400 0.116 0.000 2.026 198 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 198 K C 2.209 178.875 176.600 0.109 0.000 1.048 198 K CA 1.698 58.053 56.287 0.114 0.000 0.929 198 K CB 0.007 32.589 32.500 0.136 0.000 0.713 198 K HN 0.044 nan 8.250 nan 0.000 0.439 199 R N 0.680 121.257 120.500 0.129 0.000 2.075 199 R HA -0.049 4.290 4.340 -0.002 0.000 0.232 199 R C 2.340 178.608 176.300 -0.054 0.000 1.126 199 R CA 1.519 57.641 56.100 0.037 0.000 0.963 199 R CB -0.443 29.837 30.300 -0.034 0.000 0.858 199 R HN 0.252 nan 8.270 nan 0.000 0.435 200 M N 0.268 119.825 119.600 -0.073 0.000 2.108 200 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 200 M C 1.722 178.079 176.300 0.096 0.000 1.066 200 M CA 1.784 57.049 55.300 -0.058 0.000 1.107 200 M CB -0.329 32.233 32.600 -0.064 0.000 1.356 200 M HN 0.354 nan 8.290 nan 0.000 0.406 201 L N -0.233 121.078 121.223 0.146 0.000 2.275 201 L HA -0.172 4.167 4.340 -0.002 0.000 0.215 201 L C 2.007 178.976 176.870 0.165 0.000 1.119 201 L CA 0.896 55.873 54.840 0.227 0.000 0.790 201 L CB -0.407 41.762 42.059 0.183 0.000 0.919 201 L HN 0.370 nan 8.230 nan 0.000 0.443 202 E N 0.193 120.451 120.200 0.097 0.000 2.299 202 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 202 E C 1.987 178.622 176.600 0.058 0.000 0.998 202 E CA 1.045 57.486 56.400 0.067 0.000 0.851 202 E CB 0.208 29.938 29.700 0.050 0.000 0.795 202 E HN 0.672 nan 8.360 nan 0.000 0.492 203 I N -2.950 117.654 120.570 0.056 0.000 4.032 203 I HA 0.147 4.316 4.170 -0.002 0.000 0.313 203 I C 0.472 176.638 176.117 0.082 0.000 1.272 203 I CA -0.429 60.894 61.300 0.038 0.000 1.307 203 I CB 0.292 38.282 38.000 -0.017 0.000 1.155 203 I HN -0.173 nan 8.210 nan 0.000 0.431 204 Y N 3.981 124.250 120.300 -0.051 0.000 2.336 204 Y HA 0.342 4.891 4.550 -0.002 0.000 0.335 204 Y C 1.116 176.981 175.900 -0.059 0.000 1.046 204 Y CA -0.560 57.471 58.100 -0.114 0.000 1.198 204 Y CB 0.978 39.307 38.460 -0.217 0.000 1.182 204 Y HN 0.187 nan 8.280 nan 0.000 0.502 205 T N 0.302 114.560 114.554 -0.492 0.000 3.129 205 T HA 0.207 4.555 4.350 -0.002 0.000 0.267 205 T C 1.433 175.683 174.700 -0.749 0.000 1.018 205 T CA 0.234 62.077 62.100 -0.428 0.000 0.903 205 T CB 0.007 68.766 68.868 -0.180 0.000 1.067 205 T HN 0.753 nan 8.240 nan 0.000 0.549 206 G N 0.142 107.914 108.800 -1.714 0.000 2.920 206 G HA2 0.168 4.127 3.960 -0.002 0.000 0.208 206 G HA3 0.168 4.127 3.960 -0.002 0.000 0.208 206 G C 0.735 175.103 174.900 -0.886 0.000 1.159 206 G CA -0.220 44.115 45.100 -1.275 0.000 0.784 206 G HN 0.565 nan 8.290 nan 0.000 0.535 207 F N 0.045 119.514 119.950 -0.803 0.000 2.512 207 F HA 0.206 4.732 4.527 -0.002 0.000 0.296 207 F C 1.408 176.812 175.800 -0.660 0.000 1.110 207 F CA -0.363 57.205 58.000 -0.720 0.000 1.446 207 F CB 0.381 38.686 39.000 -1.159 0.000 1.092 207 F HN 0.023 nan 8.300 nan 0.000 0.554 208 E N 0.118 120.100 120.200 -0.364 0.000 2.417 208 E HA 0.268 4.617 4.350 -0.002 0.000 0.261 208 E C 0.881 177.433 176.600 -0.080 0.000 1.000 208 E CA 1.100 57.425 56.400 -0.124 0.000 0.919 208 E CB 0.384 30.070 29.700 -0.022 0.000 0.955 208 E HN 0.386 nan 8.360 nan 0.000 0.455 209 G N 4.197 112.981 108.800 -0.027 0.000 2.213 209 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.226 209 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.226 209 G C 0.077 174.970 174.900 -0.012 0.000 0.992 209 G CA -0.048 45.044 45.100 -0.014 0.000 0.632 209 G HN 0.458 nan 8.290 nan 0.000 0.511 210 I N 2.686 123.243 120.570 -0.021 0.000 2.441 210 I HA 0.316 4.485 4.170 -0.002 0.000 0.287 210 I C 1.760 177.876 176.117 -0.003 0.000 1.049 210 I CA 0.804 62.100 61.300 -0.007 0.000 1.381 210 I CB 1.086 39.090 38.000 0.007 0.000 1.409 210 I HN 0.289 nan 8.210 nan 0.000 0.523 211 S N 3.502 119.200 115.700 -0.002 0.000 2.412 211 S HA 0.089 4.558 4.470 -0.002 0.000 0.223 211 S C 0.803 175.398 174.600 -0.009 0.000 1.048 211 S CA 0.106 58.304 58.200 -0.003 0.000 0.954 211 S CB 0.151 63.349 63.200 -0.003 0.000 0.840 211 S HN 0.664 nan 8.310 nan 0.000 0.503 212 T N 2.778 117.325 114.554 -0.011 0.000 2.847 212 T HA 0.628 4.977 4.350 -0.002 0.000 0.291 212 T C -1.529 173.162 174.700 -0.015 0.000 0.998 212 T CA -0.429 61.660 62.100 -0.017 0.000 0.967 212 T CB 1.642 70.498 68.868 -0.021 0.000 0.954 212 T HN 0.247 nan 8.240 nan 0.000 0.441 213 L N 5.480 126.693 121.223 -0.018 0.000 2.305 213 L HA 0.719 5.058 4.340 -0.002 0.000 0.284 213 L C -0.956 175.906 176.870 -0.013 0.000 1.013 213 L CA -0.522 54.314 54.840 -0.007 0.000 0.819 213 L CB 1.234 43.288 42.059 -0.008 0.000 1.227 213 L HN 0.409 nan 8.230 nan 0.000 0.417 214 V N 4.351 124.260 119.914 -0.008 0.000 2.370 214 V HA 0.332 4.451 4.120 -0.002 0.000 0.283 214 V C -0.409 175.698 176.094 0.021 0.000 1.023 214 V CA -0.643 61.654 62.300 -0.005 0.000 0.857 214 V CB 1.304 33.101 31.823 -0.043 0.000 0.985 214 V HN 0.688 nan 8.190 nan 0.000 0.443 215 D N 4.450 124.877 120.400 0.046 0.000 2.441 215 D HA 0.203 4.841 4.640 -0.002 0.000 0.221 215 D C -0.249 176.115 176.300 0.106 0.000 1.156 215 D CA -0.118 53.913 54.000 0.051 0.000 0.896 215 D CB 1.456 42.277 40.800 0.036 0.000 1.028 215 D HN 0.279 nan 8.370 nan 0.000 0.509 216 V N 3.600 123.569 119.914 0.092 0.000 2.415 216 V HA 0.368 4.487 4.120 -0.002 0.000 0.267 216 V C 1.488 177.600 176.094 0.030 0.000 1.042 216 V CA 0.356 62.748 62.300 0.152 0.000 1.000 216 V CB 0.654 32.522 31.823 0.076 0.000 1.015 216 V HN 0.846 nan 8.190 nan 0.000 0.478 217 G N 4.373 113.173 108.800 -0.000 0.000 2.212 217 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.255 217 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.255 217 G C 0.881 175.772 174.900 -0.015 0.000 1.062 217 G CA 0.216 45.278 45.100 -0.063 0.000 0.815 217 G HN 1.209 nan 8.290 nan 0.000 0.497 218 G N -0.672 108.136 108.800 0.012 0.000 2.509 218 G HA2 0.436 4.394 3.960 -0.002 0.000 0.218 218 G HA3 0.436 4.394 3.960 -0.002 0.000 0.218 218 G C 1.870 176.784 174.900 0.023 0.000 1.124 218 G CA 1.674 46.790 45.100 0.027 0.000 0.776 218 G HN 2.192 nan 8.290 nan 0.000 0.547 219 G N -0.068 108.738 108.800 0.010 0.000 2.523 219 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.271 219 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.271 219 G C 1.626 176.535 174.900 0.015 0.000 1.146 219 G CA 1.423 46.527 45.100 0.006 0.000 0.961 219 G HN 1.346 nan 8.290 nan 0.000 0.549 220 S N 0.672 116.382 115.700 0.017 0.000 2.489 220 S HA 0.367 4.836 4.470 -0.002 0.000 0.228 220 S C 2.444 177.111 174.600 0.112 0.000 0.995 220 S CA 1.656 59.869 58.200 0.022 0.000 0.934 220 S CB 0.176 63.381 63.200 0.008 0.000 0.771 220 S HN 2.878 nan 8.310 nan 0.000 0.522 221 G N 1.391 110.256 108.800 0.108 0.000 2.175 221 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.244 221 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.244 221 G C 1.012 175.947 174.900 0.057 0.000 0.982 221 G CA 0.200 45.373 45.100 0.122 0.000 0.641 221 G HN 0.363 nan 8.290 nan 0.000 0.527 222 R N 0.501 121.026 120.500 0.042 0.000 2.115 222 R HA 0.004 4.343 4.340 -0.002 0.000 0.230 222 R C 2.165 178.469 176.300 0.006 0.000 1.111 222 R CA 1.346 57.459 56.100 0.021 0.000 0.976 222 R CB -0.555 29.755 30.300 0.017 0.000 0.870 222 R HN 0.502 nan 8.270 nan 0.000 0.445 223 N N 0.905 119.608 118.700 0.004 0.000 2.188 223 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 223 N C 1.950 177.441 175.510 -0.033 0.000 1.018 223 N CA 0.760 53.806 53.050 -0.007 0.000 0.858 223 N CB -0.243 38.242 38.487 -0.003 0.000 0.989 223 N HN 0.186 nan 8.380 nan 0.000 0.426 224 L N 1.192 122.394 121.223 -0.034 0.000 2.056 224 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 224 L C 2.432 179.260 176.870 -0.070 0.000 1.078 224 L CA 1.082 55.882 54.840 -0.068 0.000 0.749 224 L CB -0.310 41.716 42.059 -0.056 0.000 0.901 224 L HN 0.268 nan 8.230 nan 0.000 0.433 225 E N 0.458 120.633 120.200 -0.042 0.000 2.097 225 E HA -0.262 4.087 4.350 -0.002 0.000 0.196 225 E C 2.311 178.886 176.600 -0.041 0.000 1.000 225 E CA 1.319 57.697 56.400 -0.036 0.000 0.804 225 E CB -0.053 29.639 29.700 -0.014 0.000 0.740 225 E HN 0.467 nan 8.360 nan 0.000 0.454 226 L N 0.515 121.717 121.223 -0.036 0.000 2.056 226 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 226 L C 2.491 179.328 176.870 -0.055 0.000 1.078 226 L CA 0.443 55.264 54.840 -0.032 0.000 0.749 226 L CB -0.359 41.695 42.059 -0.009 0.000 0.901 226 L HN 0.279 nan 8.230 nan 0.000 0.433 227 I N 0.213 120.718 120.570 -0.107 0.000 2.142 227 I HA -0.294 3.875 4.170 -0.002 0.000 0.240 227 I C 2.522 178.588 176.117 -0.085 0.000 1.078 227 I CA 1.834 63.012 61.300 -0.203 0.000 1.343 227 I CB -0.865 36.849 38.000 -0.477 0.000 1.046 227 I HN 0.203 nan 8.210 nan 0.000 0.405 228 I N 0.202 120.718 120.570 -0.090 0.000 2.567 228 I HA -0.257 3.912 4.170 -0.002 0.000 0.257 228 I C 2.709 178.801 176.117 -0.042 0.000 1.184 228 I CA 0.985 62.258 61.300 -0.045 0.000 1.451 228 I CB -0.295 37.672 38.000 -0.055 0.000 1.089 228 I HN 0.212 nan 8.210 nan 0.000 0.441 229 S N 0.849 116.515 115.700 -0.057 0.000 2.382 229 S HA -0.235 4.234 4.470 -0.002 0.000 0.228 229 S C 2.094 176.628 174.600 -0.110 0.000 1.027 229 S CA 1.645 59.806 58.200 -0.065 0.000 0.991 229 S CB -0.052 63.117 63.200 -0.053 0.000 0.823 229 S HN 0.422 nan 8.310 nan 0.000 0.469 230 K N -1.122 119.182 120.400 -0.160 0.000 2.262 230 K HA 0.058 4.377 4.320 -0.002 0.000 0.200 230 K C -0.507 175.726 176.600 -0.611 0.000 1.049 230 K CA 0.500 56.562 56.287 -0.376 0.000 0.979 230 K CB 0.127 32.363 32.500 -0.440 0.000 0.773 230 K HN 0.447 nan 8.250 nan 0.000 0.474 231 Y N 0.215 120.465 120.300 -0.083 0.000 2.658 231 Y HA 0.296 4.846 4.550 -0.001 0.000 0.362 231 Y C -2.191 173.668 175.900 -0.069 0.000 1.017 231 Y CA -2.384 55.674 58.100 -0.070 0.000 1.134 231 Y CB 1.454 39.863 38.460 -0.084 0.000 1.144 231 Y HN 0.096 nan 8.280 nan 0.000 0.655 232 P HA -0.217 nan 4.420 nan 0.000 0.218 232 P C 1.262 178.571 177.300 0.015 0.000 1.146 232 P CA 1.624 64.724 63.100 0.001 0.000 0.820 232 P CB 0.293 31.981 31.700 -0.020 0.000 0.778 233 L N -2.050 119.196 121.223 0.039 0.000 2.395 233 L HA 0.016 4.355 4.340 -0.002 0.000 0.218 233 L C 1.203 178.086 176.870 0.021 0.000 1.130 233 L CA 0.080 54.937 54.840 0.029 0.000 0.826 233 L CB -0.500 41.583 42.059 0.039 0.000 0.941 233 L HN -0.036 nan 8.230 nan 0.000 0.451 234 I N 1.236 121.823 120.570 0.027 0.000 2.496 234 I HA 0.024 4.193 4.170 -0.002 0.000 0.285 234 I C 0.319 176.426 176.117 -0.018 0.000 1.080 234 I CA -0.016 61.284 61.300 -0.000 0.000 1.404 234 I CB 0.543 38.531 38.000 -0.019 0.000 1.403 234 I HN -0.053 nan 8.210 nan 0.000 0.539 235 K N 5.662 126.049 120.400 -0.021 0.000 2.262 235 K HA 0.382 4.701 4.320 -0.002 0.000 0.282 235 K C 0.049 176.626 176.600 -0.038 0.000 1.066 235 K CA -0.252 56.018 56.287 -0.029 0.000 0.901 235 K CB 1.477 33.963 32.500 -0.023 0.000 1.089 235 K HN 0.781 nan 8.250 nan 0.000 0.476 236 G N 2.661 111.430 108.800 -0.051 0.000 2.367 236 G HA2 0.612 4.571 3.960 -0.002 0.000 0.314 236 G HA3 0.612 4.571 3.960 -0.002 0.000 0.314 236 G C -0.446 174.418 174.900 -0.060 0.000 1.130 236 G CA -0.615 44.450 45.100 -0.058 0.000 0.864 236 G HN 0.521 nan 8.290 nan 0.000 0.486 237 I N 2.055 122.602 120.570 -0.038 0.000 2.448 237 I HA 0.173 4.342 4.170 -0.002 0.000 0.281 237 I C -0.218 175.918 176.117 0.031 0.000 1.027 237 I CA -0.604 60.687 61.300 -0.015 0.000 1.111 237 I CB 1.677 39.671 38.000 -0.010 0.000 1.236 237 I HN 0.466 nan 8.210 nan 0.000 0.452 238 N N 6.727 125.445 118.700 0.029 0.000 2.406 238 N HA 0.217 4.956 4.740 -0.002 0.000 0.251 238 N C -1.503 174.143 175.510 0.227 0.000 1.069 238 N CA -0.255 52.861 53.050 0.109 0.000 0.947 238 N CB 0.857 39.413 38.487 0.116 0.000 1.111 238 N HN 0.324 nan 8.380 nan 0.000 0.497 239 F N 4.026 123.993 119.950 0.028 0.000 2.444 239 F HA 0.486 5.012 4.527 -0.002 0.000 0.342 239 F C -0.377 175.429 175.800 0.009 0.000 1.121 239 F CA -0.534 57.477 58.000 0.019 0.000 0.997 239 F CB 0.996 39.992 39.000 -0.007 0.000 1.130 239 F HN 0.443 nan 8.300 nan 0.000 0.454 240 D N 3.728 123.774 120.400 -0.589 0.000 2.779 240 D HA 0.296 4.935 4.640 -0.002 0.000 0.331 240 D C -1.103 174.902 176.300 -0.493 0.000 1.331 240 D CA -0.438 53.259 54.000 -0.505 0.000 0.866 240 D CB 1.825 42.512 40.800 -0.188 0.000 1.409 240 D HN 0.484 nan 8.370 nan 0.000 0.486 241 L N 1.731 122.785 121.223 -0.282 0.000 2.506 241 L HA 0.100 4.439 4.340 -0.002 0.000 0.281 241 L C -1.306 175.495 176.870 -0.116 0.000 1.228 241 L CA -0.949 53.790 54.840 -0.169 0.000 0.850 241 L CB 0.208 42.228 42.059 -0.066 0.000 1.110 241 L HN 0.335 nan 8.230 nan 0.000 0.496 242 P HA -0.245 nan 4.420 nan 0.000 0.216 242 P C 1.230 178.509 177.300 -0.035 0.000 1.154 242 P CA 1.206 64.283 63.100 -0.037 0.000 0.865 242 P CB 0.016 31.711 31.700 -0.009 0.000 0.789 243 Q N -0.787 118.997 119.800 -0.026 0.000 2.291 243 Q HA -0.068 4.271 4.340 -0.002 0.000 0.205 243 Q C 1.814 177.794 176.000 -0.033 0.000 0.970 243 Q CA 1.434 57.224 55.803 -0.021 0.000 0.876 243 Q CB -1.328 27.407 28.738 -0.006 0.000 0.935 243 Q HN 0.182 nan 8.270 nan 0.000 0.455 244 V N 1.208 121.094 119.914 -0.046 0.000 2.426 244 V HA -0.142 3.977 4.120 -0.002 0.000 0.242 244 V C 2.430 178.472 176.094 -0.086 0.000 1.036 244 V CA 0.721 62.988 62.300 -0.055 0.000 1.044 244 V CB -0.339 31.452 31.823 -0.055 0.000 0.688 244 V HN 0.197 nan 8.190 nan 0.000 0.462 245 I N 1.623 122.135 120.570 -0.097 0.000 2.335 245 I HA -0.254 3.915 4.170 -0.002 0.000 0.251 245 I C 2.640 178.668 176.117 -0.149 0.000 1.129 245 I CA 1.984 63.203 61.300 -0.134 0.000 1.402 245 I CB -1.290 36.672 38.000 -0.064 0.000 1.069 245 I HN 0.660 nan 8.210 nan 0.000 0.424 246 E N 0.418 120.565 120.200 -0.087 0.000 2.338 246 E HA -0.181 4.168 4.350 -0.002 0.000 0.197 246 E C 1.118 177.670 176.600 -0.080 0.000 1.007 246 E CA 0.970 57.328 56.400 -0.069 0.000 0.849 246 E CB -0.263 29.414 29.700 -0.038 0.000 0.774 246 E HN 0.494 nan 8.360 nan 0.000 0.506 247 N N 0.630 119.273 118.700 -0.095 0.000 2.205 247 N HA 0.158 4.897 4.740 -0.002 0.000 0.201 247 N C -0.392 175.047 175.510 -0.118 0.000 1.128 247 N CA 0.392 53.393 53.050 -0.083 0.000 0.867 247 N CB 1.091 39.544 38.487 -0.055 0.000 0.996 247 N HN 0.168 nan 8.380 nan 0.000 0.503 248 A N 2.930 125.620 122.820 -0.216 0.000 2.409 248 A HA 0.359 4.678 4.320 -0.002 0.000 0.262 248 A C -1.945 175.483 177.584 -0.259 0.000 1.113 248 A CA -0.947 50.896 52.037 -0.323 0.000 0.790 248 A CB 0.120 18.676 19.000 -0.740 0.000 1.046 248 A HN -0.006 nan 8.150 nan 0.000 0.496 249 P HA 0.313 nan 4.420 nan 0.000 0.274 249 P C -2.833 174.545 177.300 0.130 0.000 1.231 249 P CA -1.378 61.727 63.100 0.009 0.000 0.790 249 P CB 0.014 31.729 31.700 0.024 0.000 0.951 250 P HA 0.287 nan 4.420 nan 0.000 0.271 250 P C -0.669 176.698 177.300 0.111 0.000 1.216 250 P CA 0.363 63.550 63.100 0.145 0.000 0.776 250 P CB 0.415 32.161 31.700 0.076 0.000 0.881 251 L N 1.238 122.506 121.223 0.076 0.000 2.431 251 L HA 0.378 4.717 4.340 -0.002 0.000 0.266 251 L C 0.351 177.206 176.870 -0.025 0.000 0.978 251 L CA -0.910 53.941 54.840 0.018 0.000 0.822 251 L CB 2.199 44.263 42.059 0.007 0.000 1.310 251 L HN 0.250 nan 8.230 nan 0.000 0.409 252 S N 1.311 117.000 115.700 -0.018 0.000 2.537 252 S HA 0.330 4.798 4.470 -0.002 0.000 0.286 252 S C 1.189 175.765 174.600 -0.040 0.000 1.299 252 S CA 0.827 59.012 58.200 -0.025 0.000 1.067 252 S CB 0.371 63.560 63.200 -0.017 0.000 0.864 252 S HN 1.072 nan 8.310 nan 0.000 0.494 253 G N 3.760 112.535 108.800 -0.041 0.000 2.168 253 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.257 253 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.257 253 G C -0.005 174.853 174.900 -0.070 0.000 0.997 253 G CA 0.604 45.675 45.100 -0.047 0.000 0.708 253 G HN 0.773 nan 8.290 nan 0.000 0.520 254 I N -0.144 120.364 120.570 -0.103 0.000 2.533 254 I HA 0.406 4.575 4.170 -0.002 0.000 0.290 254 I C -0.178 175.806 176.117 -0.222 0.000 1.056 254 I CA -0.772 60.428 61.300 -0.166 0.000 1.057 254 I CB 2.195 40.062 38.000 -0.221 0.000 1.240 254 I HN 0.137 nan 8.210 nan 0.000 0.423 255 E N 5.738 125.829 120.200 -0.181 0.000 2.113 255 E HA 0.280 4.629 4.350 -0.002 0.000 0.273 255 E C -0.994 175.528 176.600 -0.129 0.000 0.924 255 E CA -0.692 55.631 56.400 -0.129 0.000 0.764 255 E CB 0.813 30.487 29.700 -0.043 0.000 1.104 255 E HN 0.489 nan 8.360 nan 0.000 0.406 256 H N 2.693 121.785 119.070 0.037 0.000 2.646 256 H HA 0.265 4.820 4.556 -0.002 0.000 0.325 256 H C -0.586 174.786 175.328 0.073 0.000 1.075 256 H CA -0.180 55.897 56.048 0.048 0.000 1.421 256 H CB 1.341 31.120 29.762 0.028 0.000 1.461 256 H HN 0.189 nan 8.280 nan 0.000 0.525 257 V N 2.954 123.017 119.914 0.249 0.000 2.482 257 V HA 0.313 4.432 4.120 -0.002 0.000 0.295 257 V C 0.645 176.889 176.094 0.250 0.000 1.026 257 V CA -0.985 61.469 62.300 0.257 0.000 0.856 257 V CB 1.885 33.893 31.823 0.308 0.000 1.001 257 V HN 0.938 nan 8.190 nan 0.000 0.424 258 G N 2.365 111.249 108.800 0.140 0.000 2.395 258 G HA2 0.726 4.685 3.960 -0.002 0.000 0.283 258 G HA3 0.726 4.685 3.960 -0.002 0.000 0.283 258 G C 0.163 175.111 174.900 0.080 0.000 1.178 258 G CA 0.413 45.524 45.100 0.019 0.000 0.837 258 G HN 1.235 nan 8.290 nan 0.000 0.518 259 G N 0.199 108.933 108.800 -0.110 0.000 2.435 259 G HA2 0.433 4.392 3.960 -0.002 0.000 0.296 259 G HA3 0.433 4.392 3.960 -0.002 0.000 0.296 259 G C -2.085 172.777 174.900 -0.063 0.000 1.240 259 G CA -0.332 44.817 45.100 0.082 0.000 0.872 259 G HN 0.742 nan 8.290 nan 0.000 0.480 260 D N -0.010 120.497 120.400 0.179 0.000 2.602 260 D HA 0.324 4.963 4.640 -0.002 0.000 0.245 260 D C 1.607 178.051 176.300 0.240 0.000 1.325 260 D CA -0.476 53.603 54.000 0.132 0.000 0.952 260 D CB 1.200 42.098 40.800 0.163 0.000 1.317 260 D HN 0.574 nan 8.370 nan 0.000 0.577 261 M N 1.218 120.890 119.600 0.120 0.000 2.435 261 M HA -0.011 4.468 4.480 -0.002 0.000 0.262 261 M C 0.478 176.749 176.300 -0.049 0.000 1.065 261 M CA 1.256 56.602 55.300 0.077 0.000 1.076 261 M CB -0.418 32.055 32.600 -0.211 0.000 1.403 261 M HN 0.181 nan 8.290 nan 0.000 0.454 262 F N 0.982 120.990 119.950 0.097 0.000 2.558 262 F HA 0.173 4.699 4.527 -0.002 0.000 0.298 262 F C 2.576 178.422 175.800 0.078 0.000 1.119 262 F CA 0.711 58.756 58.000 0.075 0.000 1.451 262 F CB -0.171 38.833 39.000 0.006 0.000 1.091 262 F HN 0.278 nan 8.300 nan 0.000 0.563 263 A N -0.740 122.223 122.820 0.239 0.000 1.887 263 A HA 0.285 4.604 4.320 -0.002 0.000 0.210 263 A C 0.753 178.412 177.584 0.124 0.000 1.221 263 A CA 0.929 53.067 52.037 0.167 0.000 0.635 263 A CB -0.347 18.745 19.000 0.153 0.000 0.881 263 A HN 0.218 nan 8.150 nan 0.000 0.456 264 S N -2.427 113.347 115.700 0.123 0.000 2.586 264 S HA 0.535 5.004 4.470 -0.002 0.000 0.277 264 S C -1.323 173.254 174.600 -0.038 0.000 1.131 264 S CA -0.596 57.633 58.200 0.049 0.000 0.848 264 S CB 1.073 64.288 63.200 0.025 0.000 1.091 264 S HN 0.568 nan 8.310 nan 0.000 0.453 265 V N 2.114 121.936 119.914 -0.153 0.000 2.628 265 V HA 0.605 4.724 4.120 -0.002 0.000 0.306 265 V C -2.333 173.503 176.094 -0.431 0.000 1.045 265 V CA -2.055 59.986 62.300 -0.433 0.000 0.905 265 V CB 1.501 33.196 31.823 -0.213 0.000 0.997 265 V HN 0.860 nan 8.190 nan 0.000 0.436 266 P HA 0.101 nan 4.420 nan 0.000 0.267 266 P C -0.521 176.656 177.300 -0.206 0.000 1.200 266 P CA 0.009 62.893 63.100 -0.360 0.000 0.772 266 P CB 0.330 31.809 31.700 -0.369 0.000 0.855 267 Q N 0.746 120.469 119.800 -0.128 0.000 2.373 267 Q HA 0.547 4.886 4.340 -0.002 0.000 0.255 267 Q C 0.426 176.385 176.000 -0.067 0.000 0.980 267 Q CA 0.167 55.921 55.803 -0.082 0.000 0.882 267 Q CB 0.781 29.484 28.738 -0.058 0.000 1.249 267 Q HN 0.669 nan 8.270 nan 0.000 0.438 268 G N 0.572 109.341 108.800 -0.051 0.000 2.466 268 G HA2 0.074 4.033 3.960 -0.002 0.000 0.291 268 G HA3 0.074 4.033 3.960 -0.002 0.000 0.291 268 G C -0.776 174.108 174.900 -0.027 0.000 1.460 268 G CA -0.615 44.463 45.100 -0.037 0.000 0.791 268 G HN 0.702 nan 8.290 nan 0.000 0.505 269 D N -0.670 119.719 120.400 -0.018 0.000 2.350 269 D HA 0.397 5.036 4.640 -0.002 0.000 0.213 269 D C 0.839 177.134 176.300 -0.009 0.000 1.031 269 D CA 0.756 54.749 54.000 -0.012 0.000 0.861 269 D CB 1.043 41.840 40.800 -0.005 0.000 0.926 269 D HN 0.853 nan 8.370 nan 0.000 0.520 270 A N 0.338 123.152 122.820 -0.009 0.000 2.547 270 A HA 0.649 4.968 4.320 -0.002 0.000 0.297 270 A C -1.309 176.272 177.584 -0.005 0.000 1.056 270 A CA -0.784 51.246 52.037 -0.010 0.000 0.688 270 A CB 1.737 20.741 19.000 0.006 0.000 1.282 270 A HN 0.086 nan 8.150 nan 0.000 0.400 271 M N 2.447 122.038 119.600 -0.016 0.000 2.386 271 M HA 0.542 5.021 4.480 -0.002 0.000 0.293 271 M C -0.930 175.343 176.300 -0.044 0.000 1.120 271 M CA -0.173 55.118 55.300 -0.014 0.000 0.909 271 M CB 2.385 34.984 32.600 -0.001 0.000 1.661 271 M HN 0.701 nan 8.290 nan 0.000 0.452 272 I N 3.408 123.964 120.570 -0.022 0.000 2.433 272 I HA 0.577 4.746 4.170 -0.002 0.000 0.292 272 I C -1.873 174.205 176.117 -0.066 0.000 1.001 272 I CA -0.960 60.308 61.300 -0.054 0.000 1.119 272 I CB 1.212 39.232 38.000 0.033 0.000 1.289 272 I HN 0.633 nan 8.210 nan 0.000 0.438 273 L N 8.108 129.258 121.223 -0.123 0.000 2.377 273 L HA 0.456 4.795 4.340 -0.002 0.000 0.270 273 L C -0.502 176.292 176.870 -0.126 0.000 0.991 273 L CA -0.212 54.568 54.840 -0.100 0.000 0.851 273 L CB 1.363 43.373 42.059 -0.082 0.000 1.218 273 L HN 0.454 nan 8.230 nan 0.000 0.420 274 K N 3.307 123.649 120.400 -0.097 0.000 2.307 274 K HA 0.698 5.017 4.320 -0.002 0.000 0.263 274 K C 0.483 177.017 176.600 -0.109 0.000 0.973 274 K CA 0.020 56.233 56.287 -0.124 0.000 0.846 274 K CB 1.187 33.628 32.500 -0.099 0.000 1.100 274 K HN 0.669 nan 8.250 nan 0.000 0.438 275 A N 2.808 125.510 122.820 -0.196 0.000 2.791 275 A HA -0.136 4.183 4.320 -0.002 0.000 0.292 275 A C 0.218 177.791 177.584 -0.018 0.000 1.487 275 A CA 1.064 52.896 52.037 -0.341 0.000 0.760 275 A CB -2.107 16.780 19.000 -0.187 0.000 1.031 275 A HN 0.486 nan 8.150 nan 0.000 0.503 276 V N -2.061 117.899 119.914 0.076 0.000 2.721 276 V HA -0.119 4.000 4.120 -0.002 0.000 0.236 276 V C 2.424 178.809 176.094 0.485 0.000 1.116 276 V CA 1.410 63.843 62.300 0.221 0.000 1.148 276 V CB -0.320 31.516 31.823 0.021 0.000 0.886 276 V HN 0.814 nan 8.190 nan 0.000 0.490 277 C N 1.497 121.085 119.300 0.481 0.000 2.401 277 C HA -0.231 4.228 4.460 -0.002 0.000 0.276 277 C C 2.631 178.005 174.990 0.640 0.000 1.233 277 C CA 1.810 61.243 59.018 0.690 0.000 1.753 277 C CB -1.618 26.492 27.740 0.616 0.000 2.029 277 C HN 0.878 nan 8.230 nan 0.000 0.478 278 H N 0.046 119.331 119.070 0.360 0.000 2.568 278 H HA 0.010 4.565 4.556 -0.002 0.000 0.281 278 H C 1.400 176.822 175.328 0.157 0.000 1.028 278 H CA 0.866 57.071 56.048 0.263 0.000 1.199 278 H CB -0.374 29.537 29.762 0.247 0.000 1.352 278 H HN 0.483 nan 8.280 nan 0.000 0.605 279 N N -0.335 118.504 118.700 0.232 0.000 2.299 279 N HA 0.027 4.766 4.740 -0.002 0.000 0.187 279 N C -0.830 174.394 175.510 -0.477 0.000 1.099 279 N CA 0.254 53.148 53.050 -0.261 0.000 0.867 279 N CB 0.386 38.619 38.487 -0.423 0.000 0.974 279 N HN 0.396 nan 8.380 nan 0.000 0.477 280 W N 0.737 122.206 121.300 0.283 0.000 2.902 280 W HA 0.401 5.060 4.660 -0.002 0.000 0.346 280 W C 0.534 177.174 176.519 0.202 0.000 1.139 280 W CA -0.836 56.681 57.345 0.286 0.000 1.139 280 W CB 0.347 30.087 29.460 0.466 0.000 1.439 280 W HN -0.261 nan 8.180 nan 0.000 0.558 281 S N -0.092 115.871 115.700 0.439 0.000 2.608 281 S HA 0.072 4.541 4.470 -0.002 0.000 0.261 281 S C 0.533 175.253 174.600 0.199 0.000 1.314 281 S CA -0.022 58.327 58.200 0.248 0.000 0.992 281 S CB 0.856 64.175 63.200 0.198 0.000 0.935 281 S HN 0.500 nan 8.310 nan 0.000 0.564 282 D N 0.812 121.275 120.400 0.106 0.000 2.104 282 D HA -0.096 4.543 4.640 -0.002 0.000 0.194 282 D C 1.930 178.247 176.300 0.027 0.000 0.994 282 D CA 1.809 55.838 54.000 0.049 0.000 0.830 282 D CB -0.408 40.401 40.800 0.015 0.000 0.959 282 D HN 0.769 nan 8.370 nan 0.000 0.452 283 E N 0.440 120.666 120.200 0.043 0.000 2.049 283 E HA -0.205 4.144 4.350 -0.002 0.000 0.198 283 E C 2.047 178.656 176.600 0.015 0.000 1.007 283 E CA 1.131 57.546 56.400 0.025 0.000 0.809 283 E CB -0.023 29.699 29.700 0.037 0.000 0.749 283 E HN 0.282 nan 8.360 nan 0.000 0.450 284 K N 0.137 120.588 120.400 0.085 0.000 2.097 284 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 284 K C 2.337 178.798 176.600 -0.232 0.000 1.049 284 K CA 1.243 57.610 56.287 0.133 0.000 0.933 284 K CB -0.217 32.496 32.500 0.356 0.000 0.717 284 K HN 0.186 nan 8.250 nan 0.000 0.442 285 C N 1.035 120.146 119.300 -0.314 0.000 2.413 285 C HA -0.091 4.368 4.460 -0.002 0.000 0.276 285 C C 2.522 177.045 174.990 -0.778 0.000 1.236 285 C CA 0.532 59.015 59.018 -0.891 0.000 1.735 285 C CB -0.706 26.928 27.740 -0.176 0.000 2.031 285 C HN 0.411 nan 8.230 nan 0.000 0.474 286 I N 0.606 120.997 120.570 -0.300 0.000 2.264 286 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 286 I C 2.547 178.580 176.117 -0.140 0.000 1.111 286 I CA 1.507 62.720 61.300 -0.145 0.000 1.382 286 I CB -0.599 37.364 38.000 -0.061 0.000 1.060 286 I HN 0.494 nan 8.210 nan 0.000 0.418 287 E N 0.916 121.022 120.200 -0.157 0.000 2.017 287 E HA -0.230 4.118 4.350 -0.002 0.000 0.193 287 E C 2.145 178.751 176.600 0.010 0.000 0.997 287 E CA 1.882 58.276 56.400 -0.011 0.000 0.804 287 E CB -0.266 29.530 29.700 0.160 0.000 0.757 287 E HN 0.622 nan 8.360 nan 0.000 0.448 288 F N 0.205 120.143 119.950 -0.020 0.000 2.325 288 F HA 0.045 4.572 4.527 -0.001 0.000 0.299 288 F C 1.905 177.723 175.800 0.031 0.000 1.090 288 F CA 0.485 58.416 58.000 -0.116 0.000 1.392 288 F CB -0.675 38.067 39.000 -0.430 0.000 1.053 288 F HN -0.110 nan 8.300 nan 0.000 0.521 289 L N -0.030 121.247 121.223 0.091 0.000 2.093 289 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 289 L C 2.580 179.686 176.870 0.393 0.000 1.085 289 L CA 1.268 56.307 54.840 0.333 0.000 0.755 289 L CB -0.772 41.453 42.059 0.276 0.000 0.904 289 L HN 0.193 nan 8.230 nan 0.000 0.435 290 S N -0.179 115.640 115.700 0.198 0.000 2.383 290 S HA -0.115 4.354 4.470 -0.002 0.000 0.227 290 S C 1.704 176.385 174.600 0.135 0.000 1.026 290 S CA 0.986 59.259 58.200 0.121 0.000 0.981 290 S CB -0.249 62.971 63.200 0.033 0.000 0.818 290 S HN 0.441 nan 8.310 nan 0.000 0.472 291 N N 0.976 119.763 118.700 0.145 0.000 2.244 291 N HA -0.021 4.718 4.740 -0.002 0.000 0.183 291 N C 1.705 177.291 175.510 0.127 0.000 1.016 291 N CA 0.777 53.898 53.050 0.119 0.000 0.866 291 N CB -0.628 37.929 38.487 0.117 0.000 0.980 291 N HN 0.371 nan 8.380 nan 0.000 0.430 292 C N 0.137 119.561 119.300 0.206 0.000 2.446 292 C HA -0.069 4.390 4.460 -0.002 0.000 0.277 292 C C 2.622 177.731 174.990 0.199 0.000 1.275 292 C CA 0.176 59.321 59.018 0.211 0.000 1.727 292 C CB -1.313 26.621 27.740 0.325 0.000 2.010 292 C HN 0.539 nan 8.230 nan 0.000 0.486 293 H N 2.271 121.406 119.070 0.109 0.000 2.319 293 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 293 H C 2.202 177.458 175.328 -0.120 0.000 1.092 293 H CA 2.231 58.165 56.048 -0.189 0.000 1.302 293 H CB -0.234 29.186 29.762 -0.570 0.000 1.373 293 H HN 0.612 nan 8.280 nan 0.000 0.497 294 K N -0.149 120.318 120.400 0.111 0.000 2.365 294 K HA 0.129 4.448 4.320 -0.002 0.000 0.199 294 K C 1.859 178.459 176.600 -0.000 0.000 1.045 294 K CA 0.946 57.271 56.287 0.064 0.000 0.962 294 K CB 0.170 32.707 32.500 0.061 0.000 0.759 294 K HN 0.157 nan 8.250 nan 0.000 0.469 295 A N 1.225 124.040 122.820 -0.009 0.000 2.267 295 A HA 0.267 4.585 4.320 -0.002 0.000 0.213 295 A C 0.745 178.302 177.584 -0.046 0.000 1.192 295 A CA -0.384 51.633 52.037 -0.032 0.000 0.851 295 A CB 0.030 19.002 19.000 -0.047 0.000 0.881 295 A HN 0.206 nan 8.150 nan 0.000 0.494 296 L N 1.052 122.238 121.223 -0.062 0.000 2.417 296 L HA 0.203 4.542 4.340 -0.002 0.000 0.268 296 L C 0.385 177.208 176.870 -0.078 0.000 1.158 296 L CA -0.456 54.343 54.840 -0.069 0.000 0.819 296 L CB 1.377 43.381 42.059 -0.093 0.000 1.112 296 L HN 0.171 nan 8.230 nan 0.000 0.458 297 S N 3.151 118.821 115.700 -0.050 0.000 2.584 297 S HA 0.073 4.542 4.470 -0.002 0.000 0.270 297 S C -1.528 173.045 174.600 -0.045 0.000 1.346 297 S CA -0.983 57.194 58.200 -0.038 0.000 1.018 297 S CB 0.967 64.155 63.200 -0.020 0.000 0.899 297 S HN 0.497 nan 8.310 nan 0.000 0.542 298 P HA -0.146 nan 4.420 nan 0.000 0.217 298 P C 0.112 177.411 177.300 -0.002 0.000 1.158 298 P CA 1.479 64.565 63.100 -0.024 0.000 0.887 298 P CB -0.022 31.672 31.700 -0.009 0.000 0.792 299 N N -1.204 117.507 118.700 0.019 0.000 2.320 299 N HA 0.193 4.932 4.740 -0.002 0.000 0.237 299 N C 0.836 176.398 175.510 0.087 0.000 1.129 299 N CA -0.447 52.638 53.050 0.059 0.000 0.854 299 N CB 0.347 38.864 38.487 0.050 0.000 1.083 299 N HN 0.119 nan 8.380 nan 0.000 0.504 300 G N 1.246 110.075 108.800 0.049 0.000 2.563 300 G HA2 0.415 4.374 3.960 -0.002 0.000 0.283 300 G HA3 0.415 4.374 3.960 -0.002 0.000 0.283 300 G C -0.301 174.622 174.900 0.039 0.000 1.309 300 G CA -0.286 44.836 45.100 0.036 0.000 1.022 300 G HN 0.233 nan 8.290 nan 0.000 0.501 301 K N -2.532 117.841 120.400 -0.045 0.000 2.555 301 K HA 0.629 4.948 4.320 -0.002 0.000 0.279 301 K C -1.991 174.538 176.600 -0.119 0.000 0.986 301 K CA -0.913 55.273 56.287 -0.168 0.000 0.880 301 K CB 1.992 34.105 32.500 -0.646 0.000 1.474 301 K HN 0.304 nan 8.250 nan 0.000 0.433 302 V N 2.363 122.171 119.914 -0.176 0.000 2.459 302 V HA 0.438 4.557 4.120 -0.002 0.000 0.295 302 V C -0.534 175.297 176.094 -0.439 0.000 1.029 302 V CA -0.800 61.346 62.300 -0.257 0.000 0.874 302 V CB 1.424 33.044 31.823 -0.340 0.000 0.985 302 V HN 0.602 nan 8.190 nan 0.000 0.438 303 I N 5.915 126.262 120.570 -0.372 0.000 2.330 303 I HA 0.428 4.597 4.170 -0.002 0.000 0.289 303 I C -0.710 175.126 176.117 -0.469 0.000 1.001 303 I CA -0.445 60.596 61.300 -0.430 0.000 1.193 303 I CB 1.352 39.153 38.000 -0.331 0.000 1.345 303 I HN 0.288 nan 8.210 nan 0.000 0.461 304 I N 7.386 127.600 120.570 -0.593 0.000 2.339 304 I HA 0.298 4.467 4.170 -0.002 0.000 0.290 304 I C -0.071 175.760 176.117 -0.476 0.000 0.994 304 I CA -0.690 60.284 61.300 -0.544 0.000 1.191 304 I CB 1.685 39.259 38.000 -0.711 0.000 1.343 304 I HN 0.173 nan 8.210 nan 0.000 0.458 305 V N 6.778 126.463 119.914 -0.382 0.000 2.293 305 V HA 0.462 4.581 4.120 -0.002 0.000 0.275 305 V C 0.001 175.887 176.094 -0.346 0.000 1.021 305 V CA -0.405 61.672 62.300 -0.371 0.000 0.815 305 V CB 1.005 32.648 31.823 -0.301 0.000 1.025 305 V HN 0.670 nan 8.190 nan 0.000 0.448 306 E N 2.435 122.407 120.200 -0.379 0.000 2.413 306 E HA 0.488 4.837 4.350 -0.002 0.000 0.277 306 E C -1.195 175.273 176.600 -0.219 0.000 0.958 306 E CA -0.735 55.509 56.400 -0.259 0.000 0.779 306 E CB 2.735 32.327 29.700 -0.180 0.000 1.278 306 E HN 0.336 nan 8.360 nan 0.000 0.456 307 F N 0.788 120.741 119.950 0.006 0.000 2.450 307 F HA 0.250 4.776 4.527 -0.002 0.000 0.339 307 F C 0.943 176.821 175.800 0.129 0.000 1.146 307 F CA 0.049 58.082 58.000 0.056 0.000 1.267 307 F CB 0.481 39.529 39.000 0.080 0.000 1.178 307 F HN 0.186 nan 8.300 nan 0.000 0.585 308 I N 4.077 124.822 120.570 0.291 0.000 2.328 308 I HA 0.189 4.358 4.170 -0.002 0.000 0.287 308 I C -0.479 175.779 176.117 0.235 0.000 1.012 308 I CA -0.468 60.995 61.300 0.271 0.000 1.195 308 I CB 1.024 39.138 38.000 0.190 0.000 1.350 308 I HN 0.317 nan 8.210 nan 0.000 0.464 309 L N 8.366 129.721 121.223 0.221 0.000 2.455 309 L HA 0.210 4.549 4.340 -0.002 0.000 0.272 309 L C -2.030 174.910 176.870 0.117 0.000 1.174 309 L CA -1.369 53.559 54.840 0.146 0.000 0.869 309 L CB 0.674 42.802 42.059 0.114 0.000 1.130 309 L HN 0.231 nan 8.230 nan 0.000 0.474 310 P HA -0.029 nan 4.420 nan 0.000 0.268 310 P C 0.255 177.590 177.300 0.059 0.000 1.205 310 P CA -0.081 63.063 63.100 0.073 0.000 0.771 310 P CB 0.715 32.448 31.700 0.056 0.000 0.858 311 E N 2.540 122.773 120.200 0.056 0.000 2.086 311 E HA -0.217 4.132 4.350 -0.002 0.000 0.200 311 E C 0.152 176.770 176.600 0.029 0.000 1.012 311 E CA 1.869 58.294 56.400 0.042 0.000 0.812 311 E CB -0.054 29.670 29.700 0.039 0.000 0.743 311 E HN 0.380 nan 8.360 nan 0.000 0.453 312 E N 0.408 120.625 120.200 0.028 0.000 2.238 312 E HA 0.328 4.677 4.350 -0.002 0.000 0.267 312 E C -2.367 174.245 176.600 0.020 0.000 0.887 312 E CA -2.422 53.990 56.400 0.020 0.000 0.769 312 E CB 1.478 31.188 29.700 0.016 0.000 1.187 312 E HN 0.154 nan 8.360 nan 0.000 0.416 313 P HA 0.112 nan 4.420 nan 0.000 0.271 313 P C -0.603 176.704 177.300 0.011 0.000 1.216 313 P CA -0.044 63.064 63.100 0.013 0.000 0.776 313 P CB 0.984 32.688 31.700 0.006 0.000 0.881 314 N N -0.167 118.539 118.700 0.011 0.000 2.972 314 N HA 0.190 4.929 4.740 -0.002 0.000 0.262 314 N C 0.222 175.735 175.510 0.004 0.000 1.478 314 N CA -0.737 52.318 53.050 0.008 0.000 0.841 314 N CB 0.898 39.392 38.487 0.013 0.000 1.512 314 N HN 0.284 nan 8.380 nan 0.000 0.548 315 T N -2.572 111.983 114.554 0.002 0.000 3.219 315 T HA 0.058 4.407 4.350 -0.002 0.000 0.249 315 T C 0.893 175.592 174.700 -0.002 0.000 1.099 315 T CA -0.219 61.879 62.100 -0.003 0.000 0.988 315 T CB -0.842 68.022 68.868 -0.006 0.000 0.999 315 T HN 0.571 nan 8.240 nan 0.000 0.550 316 S N 0.340 116.044 115.700 0.006 0.000 2.608 316 S HA 0.287 4.756 4.470 -0.002 0.000 0.261 316 S C 1.110 175.714 174.600 0.008 0.000 1.314 316 S CA -0.525 57.681 58.200 0.010 0.000 0.992 316 S CB 1.339 64.551 63.200 0.020 0.000 0.935 316 S HN 0.215 nan 8.310 nan 0.000 0.564 317 E N 1.044 121.250 120.200 0.010 0.000 2.051 317 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 317 E C 2.234 178.841 176.600 0.012 0.000 0.991 317 E CA 1.844 58.247 56.400 0.006 0.000 0.799 317 E CB -0.227 29.479 29.700 0.011 0.000 0.748 317 E HN 0.834 nan 8.360 nan 0.000 0.449 318 E N -0.108 120.113 120.200 0.036 0.000 2.110 318 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 318 E C 2.158 178.782 176.600 0.040 0.000 0.988 318 E CA 1.432 57.867 56.400 0.059 0.000 0.804 318 E CB -0.529 29.225 29.700 0.089 0.000 0.745 318 E HN 0.133 nan 8.360 nan 0.000 0.458 319 S N 0.890 116.608 115.700 0.029 0.000 2.368 319 S HA -0.108 4.361 4.470 -0.002 0.000 0.224 319 S C 1.943 176.543 174.600 -0.001 0.000 1.029 319 S CA 1.246 59.459 58.200 0.021 0.000 0.988 319 S CB -0.067 63.144 63.200 0.018 0.000 0.838 319 S HN 0.233 nan 8.310 nan 0.000 0.462 320 K N 0.302 120.695 120.400 -0.011 0.000 2.032 320 K HA -0.114 4.205 4.320 -0.002 0.000 0.209 320 K C 2.090 178.660 176.600 -0.051 0.000 1.048 320 K CA 1.526 57.796 56.287 -0.028 0.000 0.927 320 K CB -0.412 32.071 32.500 -0.027 0.000 0.712 320 K HN 0.312 nan 8.250 nan 0.000 0.441 321 L N 0.898 122.083 121.223 -0.063 0.000 1.988 321 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 321 L C 2.047 178.816 176.870 -0.168 0.000 1.071 321 L CA 1.531 56.292 54.840 -0.131 0.000 0.744 321 L CB -0.399 41.566 42.059 -0.157 0.000 0.893 321 L HN -0.101 nan 8.230 nan 0.000 0.433 322 V N -1.073 118.776 119.914 -0.107 0.000 2.407 322 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 322 V C 2.601 178.680 176.094 -0.025 0.000 1.055 322 V CA 1.798 64.056 62.300 -0.070 0.000 1.049 322 V CB -0.824 31.038 31.823 0.066 0.000 0.662 322 V HN 0.477 nan 8.190 nan 0.000 0.455 323 S N -0.546 115.145 115.700 -0.015 0.000 2.402 323 S HA -0.164 4.305 4.470 -0.002 0.000 0.229 323 S C 2.119 176.708 174.600 -0.018 0.000 1.021 323 S CA 1.741 59.938 58.200 -0.004 0.000 0.974 323 S CB -0.275 62.920 63.200 -0.008 0.000 0.800 323 S HN 0.685 nan 8.310 nan 0.000 0.484 324 T N 2.635 117.157 114.554 -0.054 0.000 2.737 324 T HA 0.064 4.413 4.350 -0.002 0.000 0.265 324 T C 1.707 176.379 174.700 -0.048 0.000 1.038 324 T CA 0.900 62.959 62.100 -0.069 0.000 1.144 324 T CB -0.309 68.502 68.868 -0.094 0.000 0.866 324 T HN 0.271 nan 8.240 nan 0.000 0.434 325 L N 0.880 122.059 121.223 -0.073 0.000 2.083 325 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 325 L C 2.561 179.463 176.870 0.053 0.000 1.083 325 L CA 1.300 56.115 54.840 -0.041 0.000 0.752 325 L CB -0.580 41.398 42.059 -0.135 0.000 0.899 325 L HN 0.234 nan 8.230 nan 0.000 0.433 326 D N 0.393 120.831 120.400 0.063 0.000 2.104 326 D HA -0.216 4.423 4.640 -0.002 0.000 0.194 326 D C 1.939 178.343 176.300 0.174 0.000 0.994 326 D CA 1.383 55.450 54.000 0.111 0.000 0.830 326 D CB -0.029 40.823 40.800 0.086 0.000 0.959 326 D HN 0.173 nan 8.370 nan 0.000 0.452 327 N N -0.259 118.545 118.700 0.173 0.000 2.244 327 N HA -0.116 4.623 4.740 -0.002 0.000 0.183 327 N C 1.827 177.570 175.510 0.389 0.000 1.016 327 N CA 0.368 53.623 53.050 0.342 0.000 0.866 327 N CB -0.104 38.511 38.487 0.214 0.000 0.980 327 N HN 0.248 nan 8.380 nan 0.000 0.430 328 L N 1.079 122.417 121.223 0.192 0.000 2.056 328 L HA -0.023 4.316 4.340 -0.002 0.000 0.207 328 L C 2.120 179.112 176.870 0.202 0.000 1.078 328 L CA 1.373 56.308 54.840 0.158 0.000 0.749 328 L CB -0.478 41.642 42.059 0.102 0.000 0.901 328 L HN -0.007 nan 8.230 nan 0.000 0.433 329 M N -1.015 118.679 119.600 0.157 0.000 2.086 329 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 329 M C 2.335 178.688 176.300 0.089 0.000 1.067 329 M CA 1.665 57.011 55.300 0.077 0.000 1.116 329 M CB -1.553 31.052 32.600 0.007 0.000 1.348 329 M HN 0.409 nan 8.290 nan 0.000 0.407 330 F N 1.275 121.251 119.950 0.043 0.000 2.025 330 F HA -0.240 4.286 4.527 -0.002 0.000 0.297 330 F C 2.299 178.091 175.800 -0.015 0.000 1.132 330 F CA 1.932 59.939 58.000 0.012 0.000 1.191 330 F CB -0.853 38.165 39.000 0.031 0.000 0.963 330 F HN 0.104 nan 8.300 nan 0.000 0.481 331 I N -0.785 119.440 120.570 -0.575 0.000 2.614 331 I HA -0.225 3.944 4.170 -0.002 0.000 0.258 331 I C 2.212 178.179 176.117 -0.250 0.000 1.189 331 I CA 1.761 62.660 61.300 -0.670 0.000 1.462 331 I CB -0.382 37.497 38.000 -0.202 0.000 1.092 331 I HN 0.471 nan 8.210 nan 0.000 0.442 332 T N -0.623 113.907 114.554 -0.040 0.000 2.814 332 T HA -0.058 4.291 4.350 -0.002 0.000 0.254 332 T C 1.393 176.041 174.700 -0.086 0.000 1.037 332 T CA 1.846 63.960 62.100 0.022 0.000 1.143 332 T CB 0.024 69.000 68.868 0.180 0.000 0.866 332 T HN 0.325 nan 8.240 nan 0.000 0.431 333 V N -2.676 117.172 119.914 -0.110 0.000 3.382 333 V HA 0.652 4.771 4.120 -0.002 0.000 0.296 333 V C 1.142 177.141 176.094 -0.158 0.000 1.529 333 V CA 0.431 62.644 62.300 -0.145 0.000 1.048 333 V CB -0.169 31.559 31.823 -0.157 0.000 0.878 333 V HN 0.590 nan 8.190 nan 0.000 0.442 334 G N 0.132 108.840 108.800 -0.152 0.000 2.176 334 G HA2 -0.101 3.857 3.960 -0.002 0.000 0.252 334 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.252 334 G C 0.600 175.492 174.900 -0.013 0.000 1.024 334 G CA 0.456 45.510 45.100 -0.076 0.000 0.755 334 G HN 1.434 nan 8.290 nan 0.000 0.507 335 G N -0.551 108.224 108.800 -0.042 0.000 2.510 335 G HA2 0.902 4.861 3.960 -0.002 0.000 0.280 335 G HA3 0.902 4.861 3.960 -0.002 0.000 0.280 335 G C 0.100 175.036 174.900 0.061 0.000 1.386 335 G CA -0.112 44.960 45.100 -0.045 0.000 1.047 335 G HN 1.390 nan 8.290 nan 0.000 0.527 336 R N -1.461 119.083 120.500 0.073 0.000 2.687 336 R HA 0.374 4.712 4.340 -0.002 0.000 0.265 336 R C -1.673 174.725 176.300 0.163 0.000 1.048 336 R CA -0.843 55.328 56.100 0.118 0.000 0.884 336 R CB 1.166 31.527 30.300 0.102 0.000 1.258 336 R HN 0.362 nan 8.270 nan 0.000 0.469 337 E N 1.803 122.098 120.200 0.159 0.000 2.250 337 E HA 0.505 4.853 4.350 -0.002 0.000 0.269 337 E C -0.526 176.142 176.600 0.113 0.000 1.018 337 E CA -0.796 55.730 56.400 0.209 0.000 0.873 337 E CB 1.639 31.462 29.700 0.205 0.000 1.134 337 E HN 0.460 nan 8.360 nan 0.000 0.403 338 R N -0.394 120.166 120.500 0.100 0.000 2.837 338 R HA 0.427 4.766 4.340 -0.002 0.000 0.271 338 R C -0.063 176.265 176.300 0.047 0.000 0.993 338 R CA -0.715 55.328 56.100 -0.097 0.000 0.931 338 R CB 1.604 31.541 30.300 -0.605 0.000 1.206 338 R HN 0.617 nan 8.270 nan 0.000 0.474 339 T N -2.558 111.998 114.554 0.005 0.000 2.816 339 T HA 0.070 4.419 4.350 -0.002 0.000 0.282 339 T C 1.103 175.906 174.700 0.171 0.000 0.993 339 T CA -0.625 61.532 62.100 0.094 0.000 0.994 339 T CB 1.332 70.226 68.868 0.044 0.000 1.025 339 T HN 0.746 nan 8.240 nan 0.000 0.529 340 E N 0.534 120.864 120.200 0.216 0.000 2.058 340 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 340 E C 1.951 178.625 176.600 0.122 0.000 0.997 340 E CA 1.253 57.829 56.400 0.293 0.000 0.801 340 E CB -0.093 29.768 29.700 0.270 0.000 0.746 340 E HN 0.680 nan 8.360 nan 0.000 0.450 341 K N 0.026 120.447 120.400 0.035 0.000 2.147 341 K HA -0.172 4.147 4.320 -0.002 0.000 0.205 341 K C 2.337 178.850 176.600 -0.145 0.000 1.049 341 K CA 1.397 57.640 56.287 -0.073 0.000 0.936 341 K CB -0.071 32.409 32.500 -0.033 0.000 0.722 341 K HN 0.245 nan 8.250 nan 0.000 0.446 342 Q N -0.464 119.267 119.800 -0.116 0.000 2.119 342 Q HA -0.139 4.200 4.340 -0.002 0.000 0.201 342 Q C 1.719 177.581 176.000 -0.230 0.000 0.972 342 Q CA 1.446 57.141 55.803 -0.181 0.000 0.847 342 Q CB -0.074 28.538 28.738 -0.210 0.000 0.903 342 Q HN 0.428 nan 8.270 nan 0.000 0.433 343 Y N 0.702 120.941 120.300 -0.101 0.000 2.263 343 Y HA -0.196 4.353 4.550 -0.002 0.000 0.292 343 Y C 2.414 178.031 175.900 -0.471 0.000 1.130 343 Y CA 1.202 59.264 58.100 -0.062 0.000 1.179 343 Y CB 0.137 38.707 38.460 0.183 0.000 0.998 343 Y HN 0.186 nan 8.280 nan 0.000 0.532 344 E N 0.887 120.582 120.200 -0.841 0.000 2.110 344 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 344 E C 2.143 178.393 176.600 -0.584 0.000 0.988 344 E CA 1.302 56.912 56.400 -1.316 0.000 0.804 344 E CB -0.036 28.892 29.700 -1.286 0.000 0.745 344 E HN 0.338 nan 8.360 nan 0.000 0.458 345 K N -0.056 120.128 120.400 -0.359 0.000 2.002 345 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 345 K C 2.094 178.584 176.600 -0.183 0.000 1.048 345 K CA 1.191 57.350 56.287 -0.214 0.000 0.930 345 K CB -0.083 32.326 32.500 -0.151 0.000 0.714 345 K HN 0.099 nan 8.250 nan 0.000 0.438 346 L N 1.000 122.126 121.223 -0.162 0.000 2.079 346 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 346 L C 2.507 179.297 176.870 -0.133 0.000 1.081 346 L CA 1.686 56.479 54.840 -0.077 0.000 0.752 346 L CB -1.036 41.053 42.059 0.049 0.000 0.896 346 L HN 0.251 nan 8.230 nan 0.000 0.433 347 S N -0.782 114.655 115.700 -0.438 0.000 2.348 347 S HA -0.231 4.238 4.470 -0.002 0.000 0.221 347 S C 2.092 176.603 174.600 -0.149 0.000 1.033 347 S CA 1.509 59.273 58.200 -0.727 0.000 1.010 347 S CB -0.033 62.394 63.200 -1.288 0.000 0.891 347 S HN 0.432 nan 8.310 nan 0.000 0.442 348 K N 0.465 120.775 120.400 -0.150 0.000 2.057 348 K HA 0.092 4.411 4.320 -0.002 0.000 0.206 348 K C 2.076 178.659 176.600 -0.028 0.000 1.050 348 K CA 1.271 57.531 56.287 -0.045 0.000 0.935 348 K CB -0.350 32.110 32.500 -0.067 0.000 0.715 348 K HN 0.373 nan 8.250 nan 0.000 0.439 349 L N 0.821 122.018 121.223 -0.044 0.000 2.362 349 L HA -0.108 4.231 4.340 -0.002 0.000 0.219 349 L C 1.738 178.598 176.870 -0.017 0.000 1.134 349 L CA 0.703 55.522 54.840 -0.035 0.000 0.807 349 L CB -0.103 41.932 42.059 -0.039 0.000 0.927 349 L HN 0.077 nan 8.230 nan 0.000 0.447 350 S N -0.842 114.886 115.700 0.047 0.000 2.548 350 S HA 0.202 4.671 4.470 -0.002 0.000 0.215 350 S C 1.461 176.004 174.600 -0.096 0.000 0.976 350 S CA 0.687 58.949 58.200 0.103 0.000 0.908 350 S CB 0.713 64.146 63.200 0.388 0.000 0.781 350 S HN 0.637 nan 8.310 nan 0.000 0.519 351 G N 0.854 109.561 108.800 -0.155 0.000 2.179 351 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.220 351 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.220 351 G C -0.025 174.640 174.900 -0.391 0.000 0.990 351 G CA -0.636 44.178 45.100 -0.477 0.000 0.646 351 G HN 0.392 nan 8.290 nan 0.000 0.517 352 F N 1.825 121.813 119.950 0.063 0.000 2.418 352 F HA 0.463 4.989 4.527 -0.001 0.000 0.341 352 F C 1.888 177.769 175.800 0.135 0.000 1.120 352 F CA 0.442 58.581 58.000 0.233 0.000 1.232 352 F CB 1.508 40.637 39.000 0.216 0.000 1.175 352 F HN 0.132 nan 8.300 nan 0.000 0.569 353 S N 0.789 116.687 115.700 0.329 0.000 2.439 353 S HA 0.056 4.525 4.470 -0.002 0.000 0.224 353 S C 0.426 175.152 174.600 0.209 0.000 1.029 353 S CA 0.164 58.491 58.200 0.211 0.000 0.946 353 S CB 0.035 63.337 63.200 0.170 0.000 0.797 353 S HN 0.614 nan 8.310 nan 0.000 0.504 354 K N -0.294 120.288 120.400 0.303 0.000 2.427 354 K HA 0.530 4.849 4.320 -0.002 0.000 0.252 354 K C -2.112 174.716 176.600 0.381 0.000 0.931 354 K CA -0.962 55.489 56.287 0.273 0.000 0.793 354 K CB 1.653 34.253 32.500 0.166 0.000 1.211 354 K HN 0.219 nan 8.250 nan 0.000 0.426 355 F N 3.643 123.677 119.950 0.140 0.000 2.532 355 F HA 0.417 4.943 4.527 -0.002 0.000 0.321 355 F C -1.415 174.472 175.800 0.144 0.000 1.089 355 F CA -0.166 57.907 58.000 0.123 0.000 0.926 355 F CB 1.692 40.680 39.000 -0.020 0.000 1.168 355 F HN 0.626 nan 8.300 nan 0.000 0.459 356 Q N 3.625 122.861 119.800 -0.939 0.000 2.545 356 Q HA 0.516 4.855 4.340 -0.002 0.000 0.273 356 Q C -2.396 173.180 176.000 -0.707 0.000 0.975 356 Q CA -1.163 54.229 55.803 -0.685 0.000 0.876 356 Q CB 1.808 30.434 28.738 -0.186 0.000 1.472 356 Q HN 0.469 nan 8.270 nan 0.000 0.389 357 V N 2.412 122.054 119.914 -0.452 0.000 2.348 357 V HA 0.398 4.517 4.120 -0.002 0.000 0.270 357 V C 0.985 176.974 176.094 -0.174 0.000 1.037 357 V CA 0.482 62.614 62.300 -0.281 0.000 0.872 357 V CB 0.436 32.176 31.823 -0.138 0.000 1.002 357 V HN 0.996 nan 8.190 nan 0.000 0.464 358 A N 4.384 127.107 122.820 -0.161 0.000 1.930 358 A HA 0.054 4.373 4.320 -0.002 0.000 0.217 358 A C 1.086 178.640 177.584 -0.049 0.000 1.175 358 A CA 1.501 53.505 52.037 -0.055 0.000 0.627 358 A CB -0.217 18.817 19.000 0.058 0.000 0.815 358 A HN 1.139 nan 8.150 nan 0.000 0.443 359 C N -4.764 114.471 119.300 -0.109 0.000 3.211 359 C HA 0.780 5.239 4.460 -0.002 0.000 0.350 359 C C -0.982 173.916 174.990 -0.154 0.000 1.413 359 C CA -1.505 57.454 59.018 -0.098 0.000 1.203 359 C CB 0.861 28.568 27.740 -0.056 0.000 1.506 359 C HN 0.456 nan 8.230 nan 0.000 0.448 360 R N 0.315 120.729 120.500 -0.145 0.000 2.604 360 R HA 0.788 5.127 4.340 -0.002 0.000 0.281 360 R C -0.716 175.442 176.300 -0.235 0.000 1.020 360 R CA -0.056 55.937 56.100 -0.179 0.000 0.899 360 R CB 2.272 32.512 30.300 -0.100 0.000 1.205 360 R HN 1.228 nan 8.270 nan 0.000 0.450 361 A N 1.950 124.539 122.820 -0.386 0.000 2.325 361 A HA 0.626 4.945 4.320 -0.002 0.000 0.333 361 A C -0.132 177.112 177.584 -0.566 0.000 1.155 361 A CA -0.601 51.026 52.037 -0.683 0.000 0.814 361 A CB -0.043 18.282 19.000 -1.127 0.000 1.206 361 A HN 0.901 nan 8.150 nan 0.000 0.482 362 F N -0.069 119.873 119.950 -0.013 0.000 3.084 362 F HA -0.324 4.202 4.527 -0.002 0.000 0.286 362 F C 0.795 176.618 175.800 0.037 0.000 0.855 362 F CA 0.840 58.847 58.000 0.013 0.000 1.091 362 F CB -2.327 36.695 39.000 0.037 0.000 1.177 362 F HN 0.893 nan 8.300 nan 0.000 0.542 363 N N -1.112 117.647 118.700 0.098 0.000 2.693 363 N HA -0.303 4.436 4.740 -0.002 0.000 0.249 363 N C 0.765 176.341 175.510 0.111 0.000 1.119 363 N CA 0.640 53.737 53.050 0.078 0.000 0.717 363 N CB -0.825 37.714 38.487 0.087 0.000 1.071 363 N HN 0.763 nan 8.380 nan 0.000 0.555 364 S N -2.470 113.309 115.700 0.131 0.000 2.221 364 S HA 0.083 4.552 4.470 -0.002 0.000 0.264 364 S C -0.257 174.415 174.600 0.120 0.000 0.971 364 S CA -0.556 57.776 58.200 0.219 0.000 1.397 364 S CB 0.412 63.848 63.200 0.394 0.000 1.050 364 S HN 0.123 nan 8.310 nan 0.000 0.507 365 L N 3.920 125.048 121.223 -0.158 0.000 2.295 365 L HA 0.757 5.096 4.340 -0.002 0.000 0.288 365 L C 0.400 177.020 176.870 -0.416 0.000 1.079 365 L CA 0.139 54.592 54.840 -0.646 0.000 0.830 365 L CB 0.285 41.861 42.059 -0.804 0.000 1.200 365 L HN 0.395 nan 8.230 nan 0.000 0.438 366 G N 4.020 112.618 108.800 -0.336 0.000 2.448 366 G HA2 0.525 4.484 3.960 -0.002 0.000 0.285 366 G HA3 0.525 4.484 3.960 -0.002 0.000 0.285 366 G C -1.134 173.542 174.900 -0.373 0.000 1.176 366 G CA -0.509 44.421 45.100 -0.284 0.000 0.852 366 G HN 0.420 nan 8.290 nan 0.000 0.530 367 V N 2.835 122.516 119.914 -0.388 0.000 2.305 367 V HA 0.309 4.428 4.120 -0.002 0.000 0.275 367 V C 0.120 175.935 176.094 -0.466 0.000 1.020 367 V CA -0.236 61.744 62.300 -0.532 0.000 0.811 367 V CB 0.581 31.954 31.823 -0.750 0.000 1.031 367 V HN 0.683 nan 8.190 nan 0.000 0.439 368 M N 3.322 122.663 119.600 -0.430 0.000 2.409 368 M HA 0.562 5.041 4.480 -0.002 0.000 0.329 368 M C -0.217 175.854 176.300 -0.381 0.000 1.180 368 M CA -0.191 54.899 55.300 -0.350 0.000 1.053 368 M CB 1.733 34.237 32.600 -0.160 0.000 1.586 368 M HN 0.483 nan 8.290 nan 0.000 0.461 369 E N 2.043 122.088 120.200 -0.258 0.000 2.210 369 E HA 0.446 4.795 4.350 -0.002 0.000 0.266 369 E C -1.563 175.096 176.600 0.099 0.000 0.883 369 E CA -0.335 55.918 56.400 -0.244 0.000 0.761 369 E CB 2.109 31.650 29.700 -0.265 0.000 1.156 369 E HN 0.528 nan 8.360 nan 0.000 0.412 370 F N 2.732 122.480 119.950 -0.337 0.000 2.332 370 F HA 0.324 4.850 4.527 -0.001 0.000 0.368 370 F C -0.405 175.341 175.800 -0.089 0.000 1.110 370 F CA -1.089 56.760 58.000 -0.251 0.000 1.087 370 F CB 0.731 39.185 39.000 -0.911 0.000 1.235 370 F HN 0.402 nan 8.300 nan 0.000 0.470 371 Y N 3.141 123.664 120.300 0.372 0.000 2.304 371 Y HA 0.190 4.739 4.550 -0.002 0.000 0.328 371 Y C 0.684 176.854 175.900 0.451 0.000 1.123 371 Y CA -0.439 57.860 58.100 0.332 0.000 1.218 371 Y CB 0.884 39.450 38.460 0.177 0.000 1.207 371 Y HN 0.522 nan 8.280 nan 0.000 0.495 372 K N 0.000 120.648 120.400 0.413 0.000 2.780 372 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 372 K CA 0.000 56.342 56.287 0.091 0.000 0.838 372 K CB 0.000 32.374 32.500 -0.209 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543