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 2ogd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPMQMFMQVY DEIQMFLLEE LELKFDMDPN RVRYLRKMMD TTCLGGKYNR DATA SEQUENCE GLTVIDVAES LLSLXXXXXX XXXDGARRKR VLHDACVCGW MIEFLQAHYL DATA SEQUENCE VEDDIMDNSV TRRGKPCWYR HPDVTVQCAI NDGLLLKSWT HMMAMHFFAD DATA SEQUENCE RPFLQDLLCR FNRVDYTTAV GQLYDVTSMF DSNKLDPDVS QPTTTDFAEF DATA SEQUENCE TLSNYKRIVK YKTAYYTYLL PLVMGLIVSE ALPTVDMGVT EELAMLMGEY DATA SEQUENCE FQVQDDVMDC FTPPERLGKV GTDIQDAKCS WLAVTFLAKA SSAQVAEFKA DATA SEQUENCE NYGSGDSEKV ATVRRLYEEA DLQGDYVAYE AAVAEQVKEL IEKLRLCSPG DATA SEQUENCE FAASVETLWG KTYKRQK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 P HA -0.133 nan 4.420 nan 0.000 0.215 2 P C 1.493 178.814 177.300 0.035 0.000 1.157 2 P CA 1.622 64.722 63.100 -0.000 0.000 0.874 2 P CB -0.239 31.431 31.700 -0.050 0.000 0.790 3 M N -0.650 118.972 119.600 0.036 0.000 2.108 3 M HA -0.211 4.264 4.480 -0.008 0.000 0.261 3 M C 2.185 178.558 176.300 0.122 0.000 1.066 3 M CA 1.809 57.158 55.300 0.081 0.000 1.107 3 M CB -1.086 31.555 32.600 0.068 0.000 1.356 3 M HN -0.129 nan 8.290 nan 0.000 0.406 4 Q N -0.449 119.406 119.800 0.091 0.000 2.079 4 Q HA -0.192 4.143 4.340 -0.008 0.000 0.200 4 Q C 2.060 178.122 176.000 0.104 0.000 0.974 4 Q CA 2.091 57.946 55.803 0.086 0.000 0.840 4 Q CB -0.211 28.565 28.738 0.064 0.000 0.898 4 Q HN 0.784 nan 8.270 nan 0.000 0.430 5 M N -1.825 117.842 119.600 0.111 0.000 2.200 5 M HA -0.038 4.438 4.480 -0.008 0.000 0.265 5 M C 1.725 178.130 176.300 0.174 0.000 1.066 5 M CA 1.228 56.597 55.300 0.116 0.000 1.127 5 M CB -0.528 32.129 32.600 0.096 0.000 1.379 5 M HN 0.082 nan 8.290 nan 0.000 0.420 6 F N 2.101 122.066 119.950 0.025 0.000 2.126 6 F HA -0.127 4.395 4.527 -0.008 0.000 0.299 6 F C 2.139 178.125 175.800 0.309 0.000 1.096 6 F CA 1.607 59.648 58.000 0.067 0.000 1.255 6 F CB -0.224 38.703 39.000 -0.122 0.000 0.997 6 F HN 0.103 nan 8.300 nan 0.000 0.479 7 M N -0.341 119.371 119.600 0.187 0.000 2.319 7 M HA -0.133 4.343 4.480 -0.008 0.000 0.265 7 M C 2.047 178.397 176.300 0.084 0.000 1.068 7 M CA 1.190 56.559 55.300 0.116 0.000 1.118 7 M CB -1.364 31.279 32.600 0.073 0.000 1.395 7 M HN 0.283 nan 8.290 nan 0.000 0.435 8 Q N -0.324 119.523 119.800 0.078 0.000 2.084 8 Q HA -0.111 4.225 4.340 -0.008 0.000 0.202 8 Q C 2.142 178.145 176.000 0.006 0.000 0.978 8 Q CA 1.376 57.208 55.803 0.048 0.000 0.844 8 Q CB -0.164 28.611 28.738 0.062 0.000 0.898 8 Q HN 0.328 nan 8.270 nan 0.000 0.426 9 V N 0.113 120.021 119.914 -0.010 0.000 2.626 9 V HA -0.240 3.876 4.120 -0.008 0.000 0.252 9 V C 1.811 177.749 176.094 -0.260 0.000 1.067 9 V CA 1.490 63.716 62.300 -0.123 0.000 1.081 9 V CB -0.666 31.045 31.823 -0.186 0.000 0.686 9 V HN 0.377 nan 8.190 nan 0.000 0.468 10 Y N 1.483 121.503 120.300 -0.466 0.000 2.242 10 Y HA -0.206 4.340 4.550 -0.007 0.000 0.291 10 Y C 2.324 177.925 175.900 -0.498 0.000 1.137 10 Y CA 1.863 59.410 58.100 -0.921 0.000 1.181 10 Y CB -0.168 37.618 38.460 -1.124 0.000 0.989 10 Y HN 0.321 nan 8.280 nan 0.000 0.527 11 D N 0.071 120.315 120.400 -0.260 0.000 2.117 11 D HA -0.201 4.435 4.640 -0.008 0.000 0.198 11 D C 2.000 178.170 176.300 -0.218 0.000 0.982 11 D CA 1.568 55.436 54.000 -0.220 0.000 0.828 11 D CB -0.334 40.428 40.800 -0.063 0.000 0.967 11 D HN 0.627 nan 8.370 nan 0.000 0.464 12 E N 0.710 120.830 120.200 -0.134 0.000 2.077 12 E HA -0.154 4.192 4.350 -0.008 0.000 0.193 12 E C 2.293 178.890 176.600 -0.005 0.000 0.989 12 E CA 0.716 57.108 56.400 -0.013 0.000 0.800 12 E CB -0.073 29.679 29.700 0.086 0.000 0.746 12 E HN 0.218 nan 8.360 nan 0.000 0.452 13 I N 0.748 121.223 120.570 -0.158 0.000 2.202 13 I HA -0.272 3.893 4.170 -0.008 0.000 0.242 13 I C 2.873 178.792 176.117 -0.331 0.000 1.091 13 I CA 1.372 62.573 61.300 -0.165 0.000 1.368 13 I CB -0.372 37.368 38.000 -0.433 0.000 1.058 13 I HN 0.294 nan 8.210 nan 0.000 0.410 14 Q N 0.819 120.280 119.800 -0.566 0.000 2.135 14 Q HA -0.269 4.067 4.340 -0.008 0.000 0.204 14 Q C 2.350 178.120 176.000 -0.383 0.000 0.981 14 Q CA 1.817 57.275 55.803 -0.576 0.000 0.856 14 Q CB -0.057 28.276 28.738 -0.675 0.000 0.902 14 Q HN 0.458 nan 8.270 nan 0.000 0.425 15 M N -0.390 119.054 119.600 -0.259 0.000 2.067 15 M HA -0.159 4.316 4.480 -0.008 0.000 0.260 15 M C 1.913 178.099 176.300 -0.189 0.000 1.069 15 M CA 1.645 56.839 55.300 -0.177 0.000 1.117 15 M CB -0.232 32.311 32.600 -0.094 0.000 1.334 15 M HN 0.399 nan 8.290 nan 0.000 0.407 16 F N 1.166 120.943 119.950 -0.288 0.000 2.095 16 F HA -0.241 4.281 4.527 -0.008 0.000 0.298 16 F C 1.623 177.199 175.800 -0.372 0.000 1.104 16 F CA 1.859 59.630 58.000 -0.382 0.000 1.232 16 F CB -0.611 38.023 39.000 -0.610 0.000 0.987 16 F HN 0.117 nan 8.300 nan 0.000 0.475 17 L N -0.113 120.640 121.223 -0.783 0.000 1.994 17 L HA -0.230 4.106 4.340 -0.008 0.000 0.208 17 L C 2.617 179.121 176.870 -0.611 0.000 1.071 17 L CA 1.386 55.706 54.840 -0.868 0.000 0.745 17 L CB -0.950 40.591 42.059 -0.864 0.000 0.892 17 L HN 0.229 nan 8.230 nan 0.000 0.431 18 L N -0.514 120.430 121.223 -0.464 0.000 2.046 18 L HA -0.189 4.146 4.340 -0.008 0.000 0.208 18 L C 2.603 179.336 176.870 -0.227 0.000 1.077 18 L CA 1.322 55.988 54.840 -0.290 0.000 0.747 18 L CB -0.586 41.334 42.059 -0.230 0.000 0.896 18 L HN 0.322 nan 8.230 nan 0.000 0.432 19 E N -0.089 119.961 120.200 -0.249 0.000 2.153 19 E HA -0.267 4.078 4.350 -0.008 0.000 0.194 19 E C 2.001 178.492 176.600 -0.181 0.000 0.988 19 E CA 1.077 57.371 56.400 -0.177 0.000 0.811 19 E CB -0.019 29.589 29.700 -0.152 0.000 0.746 19 E HN 0.499 nan 8.360 nan 0.000 0.466 20 E N 1.139 121.145 120.200 -0.322 0.000 2.072 20 E HA -0.179 4.167 4.350 -0.008 0.000 0.191 20 E C 2.180 178.784 176.600 0.007 0.000 0.985 20 E CA 0.619 56.877 56.400 -0.237 0.000 0.801 20 E CB 0.013 29.401 29.700 -0.519 0.000 0.750 20 E HN 0.190 nan 8.360 nan 0.000 0.452 21 L N 0.998 122.179 121.223 -0.070 0.000 2.083 21 L HA -0.189 4.147 4.340 -0.008 0.000 0.209 21 L C 2.796 179.734 176.870 0.115 0.000 1.083 21 L CA 1.612 56.480 54.840 0.046 0.000 0.752 21 L CB -0.495 41.517 42.059 -0.079 0.000 0.899 21 L HN 0.317 nan 8.230 nan 0.000 0.433 22 E N 0.636 120.850 120.200 0.022 0.000 2.072 22 E HA -0.207 4.139 4.350 -0.008 0.000 0.191 22 E C 2.220 178.835 176.600 0.026 0.000 0.985 22 E CA 1.163 57.574 56.400 0.019 0.000 0.801 22 E CB 0.052 29.742 29.700 -0.018 0.000 0.750 22 E HN 0.516 nan 8.360 nan 0.000 0.452 23 L N -0.350 120.883 121.223 0.017 0.000 2.298 23 L HA 0.044 4.379 4.340 -0.008 0.000 0.209 23 L C 2.215 179.086 176.870 0.001 0.000 1.084 23 L CA 0.719 55.561 54.840 0.004 0.000 0.816 23 L CB 0.069 42.118 42.059 -0.015 0.000 0.967 23 L HN -0.024 nan 8.230 nan 0.000 0.460 24 K N -1.225 119.196 120.400 0.034 0.000 2.380 24 K HA 0.186 4.502 4.320 -0.008 0.000 0.198 24 K C 0.611 177.037 176.600 -0.289 0.000 1.070 24 K CA 0.165 56.390 56.287 -0.103 0.000 1.040 24 K CB 0.673 33.097 32.500 -0.126 0.000 0.903 24 K HN 0.069 nan 8.250 nan 0.000 0.549 25 F N 1.015 120.947 119.950 -0.030 0.000 2.683 25 F HA 0.112 4.634 4.527 -0.007 0.000 0.306 25 F C -0.047 175.746 175.800 -0.010 0.000 1.102 25 F CA -0.521 57.470 58.000 -0.015 0.000 1.244 25 F CB 0.476 39.472 39.000 -0.007 0.000 1.029 25 F HN -0.037 nan 8.300 nan 0.000 0.545 26 D N 1.539 121.994 120.400 0.093 0.000 2.751 26 D HA -0.280 4.356 4.640 -0.008 0.000 0.233 26 D C 0.178 176.521 176.300 0.072 0.000 1.149 26 D CA 0.587 54.620 54.000 0.055 0.000 0.682 26 D CB -0.737 40.078 40.800 0.025 0.000 1.068 26 D HN 0.314 nan 8.370 nan 0.000 0.429 27 M N 1.057 120.712 119.600 0.093 0.000 2.216 27 M HA 0.156 4.631 4.480 -0.008 0.000 0.356 27 M C 0.306 176.633 176.300 0.046 0.000 1.205 27 M CA -0.542 54.802 55.300 0.073 0.000 1.122 27 M CB 0.620 33.268 32.600 0.080 0.000 1.571 27 M HN 0.165 nan 8.290 nan 0.000 0.464 28 D N 4.602 125.026 120.400 0.039 0.000 2.354 28 D HA 0.188 4.824 4.640 -0.008 0.000 0.247 28 D C -2.397 173.923 176.300 0.034 0.000 1.138 28 D CA -1.473 52.545 54.000 0.030 0.000 0.958 28 D CB 0.483 41.297 40.800 0.024 0.000 1.144 28 D HN 0.341 nan 8.370 nan 0.000 0.458 29 P HA -0.115 nan 4.420 nan 0.000 0.218 29 P C 1.051 178.379 177.300 0.048 0.000 1.149 29 P CA 0.939 64.058 63.100 0.031 0.000 0.817 29 P CB 0.186 31.900 31.700 0.023 0.000 0.785 30 N N -0.623 118.106 118.700 0.047 0.000 2.142 30 N HA -0.088 4.648 4.740 -0.008 0.000 0.186 30 N C 1.706 177.275 175.510 0.099 0.000 1.023 30 N CA 1.104 54.192 53.050 0.064 0.000 0.852 30 N CB -0.372 38.139 38.487 0.041 0.000 0.998 30 N HN 0.218 nan 8.380 nan 0.000 0.424 31 R N 0.277 120.826 120.500 0.082 0.000 2.153 31 R HA 0.104 4.440 4.340 -0.008 0.000 0.218 31 R C 2.088 178.489 176.300 0.169 0.000 1.072 31 R CA 0.283 56.455 56.100 0.120 0.000 0.990 31 R CB -0.060 30.276 30.300 0.061 0.000 0.889 31 R HN 0.007 nan 8.270 nan 0.000 0.452 32 V N 1.145 121.123 119.914 0.107 0.000 2.358 32 V HA -0.235 3.881 4.120 -0.008 0.000 0.246 32 V C 2.482 178.632 176.094 0.093 0.000 1.047 32 V CA 1.683 64.032 62.300 0.081 0.000 1.035 32 V CB -0.504 31.338 31.823 0.032 0.000 0.658 32 V HN 0.293 nan 8.190 nan 0.000 0.452 33 R N -0.923 119.639 120.500 0.104 0.000 2.081 33 R HA -0.222 4.114 4.340 -0.008 0.000 0.235 33 R C 2.404 178.796 176.300 0.154 0.000 1.131 33 R CA 2.121 58.282 56.100 0.103 0.000 0.960 33 R CB -0.493 29.866 30.300 0.098 0.000 0.856 33 R HN 0.604 nan 8.270 nan 0.000 0.436 34 Y N 1.199 121.552 120.300 0.088 0.000 2.145 34 Y HA -0.198 4.347 4.550 -0.008 0.000 0.286 34 Y C 1.894 177.890 175.900 0.160 0.000 1.145 34 Y CA 1.777 59.959 58.100 0.137 0.000 1.148 34 Y CB -0.240 38.299 38.460 0.131 0.000 0.981 34 Y HN 0.043 nan 8.280 nan 0.000 0.507 35 L N 0.062 121.437 121.223 0.253 0.000 2.141 35 L HA -0.202 4.134 4.340 -0.008 0.000 0.209 35 L C 2.752 179.662 176.870 0.067 0.000 1.094 35 L CA 1.552 56.507 54.840 0.193 0.000 0.763 35 L CB -0.575 41.675 42.059 0.319 0.000 0.908 35 L HN 0.219 nan 8.230 nan 0.000 0.437 36 R N 0.848 121.359 120.500 0.019 0.000 2.081 36 R HA -0.176 4.159 4.340 -0.008 0.000 0.235 36 R C 2.258 178.525 176.300 -0.054 0.000 1.131 36 R CA 1.462 57.536 56.100 -0.043 0.000 0.960 36 R CB 0.032 30.312 30.300 -0.033 0.000 0.856 36 R HN 0.287 nan 8.270 nan 0.000 0.436 37 K N -0.003 120.370 120.400 -0.046 0.000 2.097 37 K HA -0.125 4.190 4.320 -0.008 0.000 0.205 37 K C 2.172 178.654 176.600 -0.196 0.000 1.050 37 K CA 1.297 57.556 56.287 -0.047 0.000 0.938 37 K CB -0.175 32.342 32.500 0.029 0.000 0.718 37 K HN 0.187 nan 8.250 nan 0.000 0.442 38 M N 1.076 120.454 119.600 -0.370 0.000 2.080 38 M HA -0.198 4.277 4.480 -0.008 0.000 0.260 38 M C 2.163 178.113 176.300 -0.583 0.000 1.068 38 M CA 1.687 56.441 55.300 -0.910 0.000 1.109 38 M CB -0.306 31.865 32.600 -0.716 0.000 1.342 38 M HN 0.263 nan 8.290 nan 0.000 0.405 39 M N 0.155 119.626 119.600 -0.214 0.000 2.067 39 M HA -0.260 4.215 4.480 -0.008 0.000 0.260 39 M C 1.313 177.540 176.300 -0.122 0.000 1.069 39 M CA 2.190 57.423 55.300 -0.112 0.000 1.117 39 M CB -0.435 32.105 32.600 -0.100 0.000 1.334 39 M HN 0.174 nan 8.290 nan 0.000 0.407 40 D N -0.328 120.034 120.400 -0.062 0.000 2.117 40 D HA -0.134 4.502 4.640 -0.008 0.000 0.197 40 D C 1.902 178.159 176.300 -0.071 0.000 0.987 40 D CA 1.947 55.932 54.000 -0.025 0.000 0.829 40 D CB -0.623 40.182 40.800 0.009 0.000 0.961 40 D HN 0.399 nan 8.370 nan 0.000 0.460 41 T N -0.134 114.347 114.554 -0.122 0.000 2.821 41 T HA -0.108 4.238 4.350 -0.008 0.000 0.267 41 T C 2.069 176.702 174.700 -0.112 0.000 1.046 41 T CA 1.956 64.008 62.100 -0.080 0.000 1.139 41 T CB -0.304 68.528 68.868 -0.060 0.000 0.871 41 T HN 0.352 nan 8.240 nan 0.000 0.454 42 T N -1.539 112.859 114.554 -0.261 0.000 3.051 42 T HA 0.044 4.390 4.350 -0.008 0.000 0.255 42 T C 2.074 176.708 174.700 -0.109 0.000 1.085 42 T CA 0.353 62.329 62.100 -0.207 0.000 1.109 42 T CB -0.653 67.994 68.868 -0.368 0.000 0.921 42 T HN 0.399 nan 8.240 nan 0.000 0.488 43 C N 0.713 119.938 119.300 -0.124 0.000 2.791 43 C HA 0.558 5.014 4.460 -0.008 0.000 0.288 43 C C 0.862 175.956 174.990 0.173 0.000 1.271 43 C CA -0.708 58.293 59.018 -0.028 0.000 1.726 43 C CB -0.729 26.854 27.740 -0.263 0.000 2.145 43 C HN 0.500 nan 8.230 nan 0.000 0.572 44 L N -0.012 121.255 121.223 0.073 0.000 2.313 44 L HA 0.697 5.032 4.340 -0.008 0.000 0.268 44 L C 1.230 178.151 176.870 0.085 0.000 1.010 44 L CA 0.478 55.426 54.840 0.179 0.000 0.814 44 L CB 0.924 42.992 42.059 0.015 0.000 1.304 44 L HN 0.330 nan 8.230 nan 0.000 0.441 45 G N 0.276 109.113 108.800 0.061 0.000 2.213 45 G HA2 -0.183 3.773 3.960 -0.008 0.000 0.226 45 G HA3 -0.183 3.773 3.960 -0.008 0.000 0.226 45 G C 0.420 175.194 174.900 -0.211 0.000 0.992 45 G CA -0.186 44.886 45.100 -0.047 0.000 0.632 45 G HN 1.022 nan 8.290 nan 0.000 0.511 46 G N -0.342 108.200 108.800 -0.431 0.000 2.494 46 G HA2 0.518 4.473 3.960 -0.008 0.000 0.270 46 G HA3 0.518 4.473 3.960 -0.008 0.000 0.270 46 G C 0.857 175.401 174.900 -0.594 0.000 1.423 46 G CA 0.392 45.250 45.100 -0.403 0.000 1.055 46 G HN 0.314 nan 8.290 nan 0.000 0.536 47 K N -1.403 118.789 120.400 -0.347 0.000 2.361 47 K HA 0.080 4.395 4.320 -0.008 0.000 0.196 47 K C -0.156 176.361 176.600 -0.137 0.000 1.039 47 K CA 0.072 56.237 56.287 -0.204 0.000 1.001 47 K CB 0.063 32.526 32.500 -0.061 0.000 0.795 47 K HN 0.417 nan 8.250 nan 0.000 0.495 48 Y N -0.066 120.229 120.300 -0.008 0.000 4.079 48 Y HA -0.301 4.245 4.550 -0.007 0.000 0.223 48 Y C 0.887 176.676 175.900 -0.185 0.000 1.155 48 Y CA 0.142 58.194 58.100 -0.080 0.000 1.805 48 Y CB -2.955 35.462 38.460 -0.072 0.000 1.571 48 Y HN 0.200 nan 8.280 nan 0.000 0.654 49 N N 0.314 118.980 118.700 -0.057 0.000 2.166 49 N HA -0.126 4.609 4.740 -0.008 0.000 0.186 49 N C 1.840 177.228 175.510 -0.204 0.000 1.019 49 N CA 1.785 54.756 53.050 -0.132 0.000 0.856 49 N CB -0.176 38.223 38.487 -0.147 0.000 0.993 49 N HN 0.626 nan 8.380 nan 0.000 0.426 50 R N -0.107 120.280 120.500 -0.189 0.000 2.066 50 R HA 0.020 4.355 4.340 -0.008 0.000 0.232 50 R C 2.383 178.583 176.300 -0.166 0.000 1.131 50 R CA 1.318 57.307 56.100 -0.185 0.000 0.955 50 R CB -0.694 29.551 30.300 -0.092 0.000 0.851 50 R HN 0.202 nan 8.270 nan 0.000 0.432 51 G N 1.409 110.095 108.800 -0.191 0.000 2.421 51 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.216 51 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.216 51 G C 1.462 175.941 174.900 -0.702 0.000 1.171 51 G CA 0.443 45.301 45.100 -0.403 0.000 0.775 51 G HN 0.103 nan 8.290 nan 0.000 0.543 52 L N 0.624 121.419 121.223 -0.712 0.000 2.191 52 L HA -0.062 4.273 4.340 -0.008 0.000 0.212 52 L C 3.060 179.739 176.870 -0.320 0.000 1.103 52 L CA 1.188 55.679 54.840 -0.581 0.000 0.769 52 L CB -0.620 41.201 42.059 -0.397 0.000 0.908 52 L HN 0.178 nan 8.230 nan 0.000 0.438 53 T N -0.462 113.945 114.554 -0.245 0.000 2.777 53 T HA -0.126 4.220 4.350 -0.008 0.000 0.266 53 T C 2.062 176.694 174.700 -0.114 0.000 1.040 53 T CA 1.150 63.159 62.100 -0.152 0.000 1.141 53 T CB -0.103 68.680 68.868 -0.141 0.000 0.868 53 T HN 0.069 nan 8.240 nan 0.000 0.444 54 V N 1.621 121.457 119.914 -0.130 0.000 2.287 54 V HA -0.176 3.940 4.120 -0.008 0.000 0.248 54 V C 2.373 178.419 176.094 -0.079 0.000 1.053 54 V CA 1.548 63.801 62.300 -0.078 0.000 1.027 54 V CB -0.674 31.112 31.823 -0.061 0.000 0.646 54 V HN 0.493 nan 8.190 nan 0.000 0.447 55 I N 0.387 120.878 120.570 -0.132 0.000 2.127 55 I HA -0.286 3.879 4.170 -0.008 0.000 0.241 55 I C 2.393 178.471 176.117 -0.065 0.000 1.075 55 I CA 2.340 63.580 61.300 -0.099 0.000 1.334 55 I CB -0.526 37.382 38.000 -0.153 0.000 1.040 55 I HN 0.375 nan 8.210 nan 0.000 0.405 56 D N 0.451 120.804 120.400 -0.078 0.000 2.144 56 D HA -0.148 4.488 4.640 -0.008 0.000 0.199 56 D C 2.116 178.412 176.300 -0.007 0.000 0.984 56 D CA 1.010 54.984 54.000 -0.043 0.000 0.834 56 D CB 0.190 40.958 40.800 -0.053 0.000 0.955 56 D HN 0.064 nan 8.370 nan 0.000 0.465 57 V N 0.521 120.441 119.914 0.009 0.000 2.307 57 V HA -0.174 3.941 4.120 -0.008 0.000 0.245 57 V C 2.538 178.663 176.094 0.051 0.000 1.045 57 V CA 1.625 63.970 62.300 0.075 0.000 1.024 57 V CB -0.901 30.999 31.823 0.128 0.000 0.651 57 V HN 0.328 nan 8.190 nan 0.000 0.449 58 A N -0.059 122.766 122.820 0.008 0.000 1.873 58 A HA -0.338 3.977 4.320 -0.008 0.000 0.218 58 A C 2.283 179.870 177.584 0.005 0.000 1.193 58 A CA 2.370 54.401 52.037 -0.009 0.000 0.629 58 A CB -0.674 18.314 19.000 -0.020 0.000 0.826 58 A HN 0.648 nan 8.150 nan 0.000 0.447 59 E N -0.220 119.983 120.200 0.006 0.000 2.118 59 E HA -0.157 4.188 4.350 -0.008 0.000 0.195 59 E C 1.962 178.573 176.600 0.018 0.000 0.992 59 E CA 1.393 57.800 56.400 0.011 0.000 0.804 59 E CB -0.130 29.573 29.700 0.005 0.000 0.741 59 E HN 0.544 nan 8.360 nan 0.000 0.458 60 S N 0.012 115.729 115.700 0.027 0.000 2.474 60 S HA -0.008 4.457 4.470 -0.008 0.000 0.235 60 S C 1.548 176.177 174.600 0.047 0.000 0.997 60 S CA 0.579 58.803 58.200 0.039 0.000 0.949 60 S CB 0.062 63.295 63.200 0.055 0.000 0.766 60 S HN 0.296 nan 8.310 nan 0.000 0.517 61 L N 0.949 122.195 121.223 0.039 0.000 2.693 61 L HA 0.214 4.550 4.340 -0.008 0.000 0.235 61 L C 0.724 177.598 176.870 0.006 0.000 1.127 61 L CA -0.041 54.812 54.840 0.023 0.000 0.914 61 L CB -0.112 41.947 42.059 0.001 0.000 1.193 61 L HN 0.278 nan 8.230 nan 0.000 0.502 62 L N -1.975 119.254 121.223 0.009 0.000 2.762 62 L HA 0.099 4.434 4.340 -0.008 0.000 0.250 62 L C 1.390 178.265 176.870 0.009 0.000 1.160 62 L CA 0.958 55.803 54.840 0.008 0.000 0.951 62 L CB -1.347 40.720 42.059 0.013 0.000 1.148 62 L HN 0.188 nan 8.230 nan 0.000 0.424 63 S N -1.795 113.910 115.700 0.009 0.000 2.728 63 S HA 0.564 5.029 4.470 -0.008 0.000 0.257 63 S C 0.055 174.659 174.600 0.006 0.000 1.060 63 S CA 0.068 58.273 58.200 0.008 0.000 1.126 63 S CB 0.074 63.280 63.200 0.010 0.000 1.099 63 S HN 0.459 nan 8.310 nan 0.000 0.617 75 G N -0.443 108.366 108.800 0.015 0.000 3.443 75 G HA2 0.514 4.469 3.960 -0.008 0.000 0.252 75 G HA3 0.514 4.469 3.960 -0.008 0.000 0.252 75 G C 0.873 175.786 174.900 0.022 0.000 1.015 75 G CA 0.884 45.995 45.100 0.018 0.000 0.891 75 G HN 0.523 nan 8.290 nan 0.000 0.510 76 A N 0.915 123.747 122.820 0.020 0.000 1.984 76 A HA 0.242 4.557 4.320 -0.008 0.000 0.214 76 A C 2.076 179.677 177.584 0.029 0.000 1.173 76 A CA 1.346 53.396 52.037 0.022 0.000 0.673 76 A CB -0.231 18.777 19.000 0.014 0.000 0.830 76 A HN 0.241 nan 8.150 nan 0.000 0.453 77 R N 0.137 120.654 120.500 0.028 0.000 2.120 77 R HA -0.132 4.204 4.340 -0.008 0.000 0.234 77 R C 2.321 178.647 176.300 0.043 0.000 1.123 77 R CA 1.620 57.740 56.100 0.035 0.000 0.975 77 R CB -0.284 30.033 30.300 0.028 0.000 0.866 77 R HN 0.542 nan 8.270 nan 0.000 0.446 78 R N 0.672 121.194 120.500 0.037 0.000 2.075 78 R HA -0.136 4.200 4.340 -0.008 0.000 0.232 78 R C 2.064 178.397 176.300 0.055 0.000 1.126 78 R CA 1.728 57.852 56.100 0.040 0.000 0.963 78 R CB -0.137 30.182 30.300 0.033 0.000 0.858 78 R HN 0.122 nan 8.270 nan 0.000 0.435 79 K N 0.325 120.758 120.400 0.056 0.000 2.025 79 K HA -0.154 4.161 4.320 -0.008 0.000 0.207 79 K C 2.378 179.041 176.600 0.105 0.000 1.049 79 K CA 1.284 57.615 56.287 0.073 0.000 0.933 79 K CB -0.148 32.385 32.500 0.054 0.000 0.714 79 K HN 0.087 nan 8.250 nan 0.000 0.438 80 R N 0.818 121.370 120.500 0.087 0.000 2.092 80 R HA -0.091 4.244 4.340 -0.008 0.000 0.231 80 R C 1.971 178.365 176.300 0.157 0.000 1.119 80 R CA 1.237 57.404 56.100 0.112 0.000 0.970 80 R CB -0.335 30.012 30.300 0.077 0.000 0.864 80 R HN 0.074 nan 8.270 nan 0.000 0.440 81 V N 1.674 121.657 119.914 0.115 0.000 2.358 81 V HA -0.228 3.887 4.120 -0.008 0.000 0.246 81 V C 2.519 178.671 176.094 0.097 0.000 1.047 81 V CA 1.535 63.895 62.300 0.099 0.000 1.035 81 V CB -0.380 31.477 31.823 0.057 0.000 0.658 81 V HN 0.296 nan 8.190 nan 0.000 0.452 82 L N -0.786 120.494 121.223 0.095 0.000 2.141 82 L HA -0.159 4.176 4.340 -0.008 0.000 0.209 82 L C 2.620 179.552 176.870 0.105 0.000 1.094 82 L CA 1.563 56.451 54.840 0.080 0.000 0.763 82 L CB -0.808 41.292 42.059 0.068 0.000 0.908 82 L HN 0.471 nan 8.230 nan 0.000 0.437 83 H N 0.491 119.602 119.070 0.068 0.000 2.357 83 H HA -0.157 4.395 4.556 -0.007 0.000 0.301 83 H C 1.601 176.982 175.328 0.089 0.000 1.082 83 H CA 1.696 57.778 56.048 0.058 0.000 1.342 83 H CB 0.242 30.028 29.762 0.040 0.000 1.389 83 H HN 0.290 nan 8.280 nan 0.000 0.511 84 D N 0.605 121.196 120.400 0.320 0.000 2.123 84 D HA -0.110 4.525 4.640 -0.008 0.000 0.196 84 D C 2.267 178.721 176.300 0.256 0.000 0.992 84 D CA 1.316 55.575 54.000 0.432 0.000 0.833 84 D CB -0.504 40.511 40.800 0.359 0.000 0.954 84 D HN 0.458 nan 8.370 nan 0.000 0.455 85 A N 0.381 123.267 122.820 0.111 0.000 1.908 85 A HA -0.225 4.090 4.320 -0.008 0.000 0.218 85 A C 2.581 180.208 177.584 0.071 0.000 1.181 85 A CA 1.550 53.616 52.037 0.049 0.000 0.627 85 A CB -1.039 17.966 19.000 0.007 0.000 0.818 85 A HN 0.365 nan 8.150 nan 0.000 0.445 86 C N -1.388 117.948 119.300 0.059 0.000 2.413 86 C HA -0.087 4.368 4.460 -0.008 0.000 0.276 86 C C 2.743 177.818 174.990 0.141 0.000 1.236 86 C CA 1.104 60.206 59.018 0.141 0.000 1.735 86 C CB -1.335 26.423 27.740 0.030 0.000 2.031 86 C HN 0.471 nan 8.230 nan 0.000 0.474 87 V N -0.060 119.839 119.914 -0.025 0.000 2.332 87 V HA -0.303 3.813 4.120 -0.008 0.000 0.248 87 V C 2.484 178.661 176.094 0.138 0.000 1.055 87 V CA 2.329 64.582 62.300 -0.079 0.000 1.038 87 V CB -0.850 30.747 31.823 -0.377 0.000 0.651 87 V HN 0.705 nan 8.190 nan 0.000 0.450 88 C N 0.531 119.980 119.300 0.249 0.000 2.425 88 C HA -0.046 4.410 4.460 -0.008 0.000 0.277 88 C C 2.913 178.014 174.990 0.185 0.000 1.280 88 C CA 0.684 59.831 59.018 0.215 0.000 1.744 88 C CB -1.687 26.134 27.740 0.135 0.000 1.989 88 C HN 0.704 nan 8.230 nan 0.000 0.491 89 G N -0.763 108.138 108.800 0.169 0.000 2.446 89 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.217 89 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.217 89 G C 1.369 176.414 174.900 0.241 0.000 1.168 89 G CA 0.680 45.868 45.100 0.147 0.000 0.771 89 G HN 0.688 nan 8.290 nan 0.000 0.551 90 W N 0.276 121.788 121.300 0.353 0.000 2.467 90 W HA 0.201 4.856 4.660 -0.008 0.000 0.275 90 W C 2.865 179.524 176.519 0.234 0.000 1.239 90 W CA 0.138 57.645 57.345 0.269 0.000 1.266 90 W CB -0.072 29.366 29.460 -0.037 0.000 1.112 90 W HN 0.120 nan 8.180 nan 0.000 0.576 91 M N -0.349 119.436 119.600 0.309 0.000 2.117 91 M HA -0.216 4.259 4.480 -0.008 0.000 0.262 91 M C 1.867 178.481 176.300 0.523 0.000 1.065 91 M CA 1.730 57.164 55.300 0.224 0.000 1.114 91 M CB -0.593 31.970 32.600 -0.063 0.000 1.361 91 M HN -0.006 nan 8.290 nan 0.000 0.408 92 I N -0.560 120.312 120.570 0.502 0.000 2.252 92 I HA -0.217 3.949 4.170 -0.008 0.000 0.245 92 I C 2.318 178.729 176.117 0.490 0.000 1.102 92 I CA 0.919 62.524 61.300 0.509 0.000 1.385 92 I CB -0.621 37.589 38.000 0.349 0.000 1.064 92 I HN 0.261 nan 8.210 nan 0.000 0.414 93 E N 0.810 121.317 120.200 0.512 0.000 2.110 93 E HA -0.175 4.170 4.350 -0.008 0.000 0.193 93 E C 2.145 179.117 176.600 0.620 0.000 0.988 93 E CA 1.407 58.135 56.400 0.546 0.000 0.804 93 E CB -0.262 29.805 29.700 0.612 0.000 0.745 93 E HN 0.400 nan 8.360 nan 0.000 0.458 94 F N 0.589 120.825 119.950 0.476 0.000 2.234 94 F HA -0.112 4.411 4.527 -0.007 0.000 0.299 94 F C 2.262 178.275 175.800 0.355 0.000 1.087 94 F CA 0.431 58.680 58.000 0.415 0.000 1.340 94 F CB -0.469 38.779 39.000 0.412 0.000 1.031 94 F HN 0.037 nan 8.300 nan 0.000 0.500 95 L N 0.089 121.654 121.223 0.570 0.000 2.056 95 L HA -0.199 4.137 4.340 -0.008 0.000 0.207 95 L C 2.365 179.450 176.870 0.359 0.000 1.078 95 L CA 1.833 56.928 54.840 0.425 0.000 0.749 95 L CB -0.997 41.290 42.059 0.380 0.000 0.901 95 L HN 0.216 nan 8.230 nan 0.000 0.433 96 Q N -0.884 119.123 119.800 0.344 0.000 2.079 96 Q HA -0.186 4.149 4.340 -0.008 0.000 0.200 96 Q C 2.161 178.299 176.000 0.229 0.000 0.974 96 Q CA 1.534 57.502 55.803 0.275 0.000 0.840 96 Q CB -0.178 28.785 28.738 0.375 0.000 0.898 96 Q HN 0.655 nan 8.270 nan 0.000 0.430 97 A N 0.440 123.391 122.820 0.217 0.000 1.892 97 A HA -0.298 4.017 4.320 -0.008 0.000 0.218 97 A C 1.781 179.406 177.584 0.069 0.000 1.188 97 A CA 2.102 54.203 52.037 0.106 0.000 0.631 97 A CB -1.161 17.850 19.000 0.019 0.000 0.822 97 A HN 0.719 nan 8.150 nan 0.000 0.447 98 H N -1.993 117.082 119.070 0.009 0.000 2.267 98 H HA -0.225 4.326 4.556 -0.007 0.000 0.297 98 H C 1.800 177.050 175.328 -0.131 0.000 1.080 98 H CA 2.445 58.433 56.048 -0.100 0.000 1.278 98 H CB -0.594 29.075 29.762 -0.154 0.000 1.365 98 H HN 0.476 nan 8.280 nan 0.000 0.489 99 Y N 0.279 120.414 120.300 -0.275 0.000 2.224 99 Y HA -0.136 4.409 4.550 -0.008 0.000 0.289 99 Y C 2.675 178.479 175.900 -0.160 0.000 1.146 99 Y CA 1.351 59.259 58.100 -0.320 0.000 1.182 99 Y CB -0.290 38.033 38.460 -0.228 0.000 0.983 99 Y HN 0.228 nan 8.280 nan 0.000 0.524 100 L N -1.651 119.622 121.223 0.083 0.000 2.093 100 L HA -0.188 4.147 4.340 -0.008 0.000 0.208 100 L C 2.251 179.165 176.870 0.072 0.000 1.085 100 L CA 0.717 55.617 54.840 0.099 0.000 0.755 100 L CB -0.837 41.294 42.059 0.121 0.000 0.904 100 L HN 0.069 nan 8.230 nan 0.000 0.435 101 V N -0.071 119.856 119.914 0.022 0.000 2.295 101 V HA -0.242 3.873 4.120 -0.008 0.000 0.246 101 V C 2.561 178.668 176.094 0.022 0.000 1.049 101 V CA 1.727 64.065 62.300 0.063 0.000 1.024 101 V CB -0.419 31.412 31.823 0.013 0.000 0.648 101 V HN 0.453 nan 8.190 nan 0.000 0.447 102 E N -0.143 120.002 120.200 -0.092 0.000 2.107 102 E HA -0.222 4.123 4.350 -0.008 0.000 0.191 102 E C 1.939 178.509 176.600 -0.049 0.000 0.982 102 E CA 1.466 57.805 56.400 -0.102 0.000 0.809 102 E CB -0.419 29.163 29.700 -0.197 0.000 0.756 102 E HN 0.732 nan 8.360 nan 0.000 0.459 103 D N 1.212 121.615 120.400 0.005 0.000 2.097 103 D HA -0.165 4.470 4.640 -0.008 0.000 0.195 103 D C 1.458 177.781 176.300 0.038 0.000 0.989 103 D CA 1.304 55.333 54.000 0.048 0.000 0.827 103 D CB 0.081 40.937 40.800 0.093 0.000 0.966 103 D HN -0.064 nan 8.370 nan 0.000 0.456 104 D N -0.247 120.193 120.400 0.067 0.000 2.117 104 D HA -0.126 4.510 4.640 -0.008 0.000 0.197 104 D C 2.257 178.520 176.300 -0.062 0.000 0.987 104 D CA 0.653 54.728 54.000 0.125 0.000 0.829 104 D CB -0.206 40.767 40.800 0.288 0.000 0.961 104 D HN 0.394 nan 8.370 nan 0.000 0.460 105 I N 0.366 120.732 120.570 -0.340 0.000 2.179 105 I HA -0.267 3.898 4.170 -0.008 0.000 0.242 105 I C 2.487 178.413 176.117 -0.318 0.000 1.088 105 I CA 0.899 61.755 61.300 -0.740 0.000 1.357 105 I CB -0.200 37.480 38.000 -0.532 0.000 1.051 105 I HN -0.052 nan 8.210 nan 0.000 0.409 106 M N 0.075 119.588 119.600 -0.144 0.000 2.149 106 M HA -0.214 4.262 4.480 -0.008 0.000 0.261 106 M C 0.990 177.289 176.300 -0.001 0.000 1.064 106 M CA 1.613 56.885 55.300 -0.047 0.000 1.102 106 M CB -0.313 32.286 32.600 -0.001 0.000 1.369 106 M HN 0.147 nan 8.290 nan 0.000 0.408 107 D N -0.653 119.756 120.400 0.015 0.000 2.349 107 D HA 0.027 4.662 4.640 -0.008 0.000 0.214 107 D C 0.107 176.446 176.300 0.065 0.000 1.063 107 D CA 0.227 54.258 54.000 0.052 0.000 0.847 107 D CB -0.357 40.486 40.800 0.072 0.000 0.933 107 D HN 0.252 nan 8.370 nan 0.000 0.513 108 N N 0.299 119.035 118.700 0.060 0.000 2.721 108 N HA -0.200 4.535 4.740 -0.008 0.000 0.249 108 N C -0.939 174.692 175.510 0.202 0.000 1.072 108 N CA 0.348 53.482 53.050 0.140 0.000 0.710 108 N CB -1.210 37.332 38.487 0.093 0.000 0.993 108 N HN -0.092 nan 8.380 nan 0.000 0.547 109 S N -1.239 114.602 115.700 0.235 0.000 2.593 109 S HA 0.327 4.793 4.470 -0.008 0.000 0.269 109 S C 1.511 176.220 174.600 0.182 0.000 1.334 109 S CA -0.234 58.079 58.200 0.189 0.000 1.015 109 S CB 1.751 65.055 63.200 0.174 0.000 0.912 109 S HN 0.179 nan 8.310 nan 0.000 0.541 110 V N 0.548 120.506 119.914 0.073 0.000 2.908 110 V HA 0.127 4.243 4.120 -0.008 0.000 0.240 110 V C 0.993 177.076 176.094 -0.017 0.000 1.117 110 V CA 0.994 63.288 62.300 -0.011 0.000 1.133 110 V CB 0.009 31.820 31.823 -0.020 0.000 0.857 110 V HN 0.967 nan 8.190 nan 0.000 0.478 111 T N -0.251 114.316 114.554 0.022 0.000 2.916 111 T HA 0.802 5.147 4.350 -0.008 0.000 0.292 111 T C -0.773 173.967 174.700 0.067 0.000 1.064 111 T CA -0.781 61.337 62.100 0.030 0.000 1.011 111 T CB 2.961 71.835 68.868 0.010 0.000 1.152 111 T HN 0.237 nan 8.240 nan 0.000 0.510 112 R N 0.158 120.705 120.500 0.079 0.000 2.515 112 R HA 0.550 4.886 4.340 -0.008 0.000 0.278 112 R C -0.557 175.789 176.300 0.076 0.000 1.107 112 R CA -0.457 55.697 56.100 0.090 0.000 0.945 112 R CB 0.658 31.036 30.300 0.131 0.000 1.219 112 R HN 0.821 nan 8.270 nan 0.000 0.434 113 R N 3.225 123.757 120.500 0.053 0.000 3.516 113 R HA -0.195 4.141 4.340 -0.008 0.000 0.271 113 R C 0.510 176.831 176.300 0.035 0.000 1.098 113 R CA 1.201 57.323 56.100 0.035 0.000 0.732 113 R CB -1.788 28.533 30.300 0.034 0.000 1.152 113 R HN 1.283 nan 8.270 nan 0.000 0.455 114 G N -0.539 108.279 108.800 0.030 0.000 2.176 114 G HA2 -0.354 3.601 3.960 -0.008 0.000 0.252 114 G HA3 -0.354 3.601 3.960 -0.008 0.000 0.252 114 G C -0.075 174.840 174.900 0.025 0.000 1.024 114 G CA 0.908 46.021 45.100 0.022 0.000 0.755 114 G HN 0.433 nan 8.290 nan 0.000 0.507 115 K N -1.016 119.406 120.400 0.037 0.000 2.533 115 K HA 0.486 4.802 4.320 -0.008 0.000 0.284 115 K C -3.094 173.518 176.600 0.020 0.000 1.025 115 K CA -2.249 54.055 56.287 0.029 0.000 0.900 115 K CB 2.051 34.603 32.500 0.087 0.000 1.519 115 K HN -0.091 nan 8.250 nan 0.000 0.432 116 P HA 0.101 nan 4.420 nan 0.000 0.271 116 P C -0.487 176.875 177.300 0.102 0.000 1.218 116 P CA -0.377 62.664 63.100 -0.097 0.000 0.780 116 P CB 0.370 31.866 31.700 -0.340 0.000 0.901 117 C N 2.485 121.832 119.300 0.079 0.000 2.727 117 C HA -0.027 4.429 4.460 -0.008 0.000 0.401 117 C C 2.121 177.323 174.990 0.353 0.000 1.294 117 C CA -0.256 58.891 59.018 0.216 0.000 2.134 117 C CB -0.784 27.084 27.740 0.213 0.000 2.724 117 C HN 0.768 nan 8.230 nan 0.000 0.677 118 W N 1.223 122.638 121.300 0.192 0.000 2.317 118 W HA -0.218 4.437 4.660 -0.008 0.000 0.318 118 W C 2.125 178.744 176.519 0.168 0.000 1.227 118 W CA 2.257 59.655 57.345 0.089 0.000 1.269 118 W CB -0.508 28.956 29.460 0.006 0.000 1.155 118 W HN 0.981 nan 8.180 nan 0.000 0.484 119 Y N 0.732 121.081 120.300 0.081 0.000 2.651 119 Y HA 0.070 4.615 4.550 -0.008 0.000 0.296 119 Y C 1.861 177.735 175.900 -0.043 0.000 1.150 119 Y CA 0.958 59.032 58.100 -0.043 0.000 1.348 119 Y CB -1.052 37.434 38.460 0.043 0.000 0.983 119 Y HN -0.220 nan 8.280 nan 0.000 0.555 120 R N 0.139 120.347 120.500 -0.487 0.000 2.334 120 R HA 0.109 4.445 4.340 -0.008 0.000 0.216 120 R C -0.268 175.884 176.300 -0.246 0.000 0.905 120 R CA -0.005 55.806 56.100 -0.481 0.000 1.064 120 R CB -0.415 29.582 30.300 -0.504 0.000 1.046 120 R HN 0.513 nan 8.270 nan 0.000 0.508 121 H N 1.258 120.127 119.070 -0.334 0.000 2.815 121 H HA 0.023 4.575 4.556 -0.007 0.000 0.350 121 H C -1.399 173.784 175.328 -0.242 0.000 1.080 121 H CA -1.313 54.559 56.048 -0.293 0.000 1.433 121 H CB 1.276 30.769 29.762 -0.449 0.000 1.432 121 H HN -0.191 nan 8.280 nan 0.000 0.592 122 P HA -0.198 nan 4.420 nan 0.000 0.217 122 P C 0.863 178.127 177.300 -0.059 0.000 1.162 122 P CA 2.277 65.329 63.100 -0.080 0.000 0.901 122 P CB 0.021 31.683 31.700 -0.064 0.000 0.793 123 D N -1.231 119.144 120.400 -0.042 0.000 2.358 123 D HA 0.262 4.898 4.640 -0.008 0.000 0.224 123 D C 0.145 176.424 176.300 -0.035 0.000 1.123 123 D CA -0.073 53.914 54.000 -0.021 0.000 0.833 123 D CB -0.329 40.488 40.800 0.028 0.000 0.946 123 D HN -0.005 nan 8.370 nan 0.000 0.505 124 V N 2.273 122.104 119.914 -0.138 0.000 2.347 124 V HA 0.444 4.560 4.120 -0.008 0.000 0.280 124 V C 0.820 176.845 176.094 -0.114 0.000 1.021 124 V CA -0.590 61.582 62.300 -0.212 0.000 0.847 124 V CB 0.845 32.232 31.823 -0.726 0.000 0.990 124 V HN 0.519 nan 8.190 nan 0.000 0.444 125 T N 2.027 116.560 114.554 -0.035 0.000 2.904 125 T HA 0.348 4.694 4.350 -0.008 0.000 0.290 125 T C 1.293 176.019 174.700 0.043 0.000 1.018 125 T CA -0.565 61.536 62.100 0.001 0.000 1.075 125 T CB 1.626 70.496 68.868 0.003 0.000 0.986 125 T HN 0.178 nan 8.240 nan 0.000 0.523 126 V N 2.451 122.411 119.914 0.076 0.000 2.332 126 V HA -0.224 3.891 4.120 -0.008 0.000 0.248 126 V C 3.122 179.259 176.094 0.073 0.000 1.055 126 V CA 2.056 64.424 62.300 0.113 0.000 1.038 126 V CB -1.077 30.811 31.823 0.109 0.000 0.651 126 V HN 1.001 nan 8.190 nan 0.000 0.450 127 Q N -0.148 119.682 119.800 0.049 0.000 2.084 127 Q HA -0.271 4.065 4.340 -0.008 0.000 0.202 127 Q C 2.388 178.420 176.000 0.054 0.000 0.978 127 Q CA 2.457 58.283 55.803 0.038 0.000 0.844 127 Q CB -1.470 27.281 28.738 0.022 0.000 0.898 127 Q HN 0.613 nan 8.270 nan 0.000 0.426 128 C N 1.079 120.419 119.300 0.067 0.000 2.457 128 C HA 0.225 4.680 4.460 -0.008 0.000 0.278 128 C C 3.031 178.136 174.990 0.191 0.000 1.309 128 C CA 0.888 59.969 59.018 0.105 0.000 1.735 128 C CB -1.180 26.616 27.740 0.093 0.000 1.992 128 C HN 0.662 nan 8.230 nan 0.000 0.493 129 A N 0.728 123.668 122.820 0.200 0.000 1.908 129 A HA -0.130 4.185 4.320 -0.008 0.000 0.218 129 A C 2.034 179.752 177.584 0.224 0.000 1.181 129 A CA 2.082 54.308 52.037 0.316 0.000 0.627 129 A CB -0.719 18.444 19.000 0.272 0.000 0.818 129 A HN 0.665 nan 8.150 nan 0.000 0.445 130 I N -0.475 120.166 120.570 0.118 0.000 2.163 130 I HA -0.285 3.881 4.170 -0.008 0.000 0.243 130 I C 2.444 178.593 176.117 0.053 0.000 1.085 130 I CA 1.887 63.222 61.300 0.058 0.000 1.347 130 I CB -0.481 37.535 38.000 0.026 0.000 1.044 130 I HN 0.419 nan 8.210 nan 0.000 0.408 131 N N 0.869 119.604 118.700 0.059 0.000 2.188 131 N HA -0.193 4.542 4.740 -0.008 0.000 0.184 131 N C 1.452 176.968 175.510 0.010 0.000 1.018 131 N CA 1.339 54.405 53.050 0.028 0.000 0.858 131 N CB -0.053 38.450 38.487 0.026 0.000 0.989 131 N HN 0.184 nan 8.380 nan 0.000 0.426 132 D N -0.684 119.766 120.400 0.082 0.000 2.149 132 D HA -0.095 4.540 4.640 -0.008 0.000 0.198 132 D C 1.820 178.066 176.300 -0.090 0.000 0.990 132 D CA 1.312 55.330 54.000 0.030 0.000 0.839 132 D CB -0.802 40.145 40.800 0.245 0.000 0.948 132 D HN 0.455 nan 8.370 nan 0.000 0.460 133 G N 0.747 109.545 108.800 -0.004 0.000 2.422 133 G HA2 -0.191 3.765 3.960 -0.008 0.000 0.218 133 G HA3 -0.191 3.765 3.960 -0.008 0.000 0.218 133 G C 1.771 176.737 174.900 0.110 0.000 1.146 133 G CA 0.293 45.401 45.100 0.013 0.000 0.769 133 G HN 0.269 nan 8.290 nan 0.000 0.547 134 L N -0.172 121.064 121.223 0.022 0.000 2.083 134 L HA 0.014 4.349 4.340 -0.008 0.000 0.209 134 L C 2.871 179.626 176.870 -0.193 0.000 1.083 134 L CA 0.467 55.281 54.840 -0.044 0.000 0.752 134 L CB -0.466 41.566 42.059 -0.046 0.000 0.899 134 L HN 0.183 nan 8.230 nan 0.000 0.433 135 L N -0.397 120.639 121.223 -0.310 0.000 2.083 135 L HA -0.218 4.117 4.340 -0.008 0.000 0.209 135 L C 2.561 178.930 176.870 -0.835 0.000 1.083 135 L CA 1.055 55.506 54.840 -0.648 0.000 0.752 135 L CB -0.369 41.206 42.059 -0.807 0.000 0.899 135 L HN 0.257 nan 8.230 nan 0.000 0.433 136 L N -0.081 120.842 121.223 -0.499 0.000 2.042 136 L HA -0.273 4.062 4.340 -0.008 0.000 0.210 136 L C 2.711 179.638 176.870 0.095 0.000 1.076 136 L CA 1.537 56.302 54.840 -0.124 0.000 0.749 136 L CB -0.478 41.581 42.059 -0.001 0.000 0.893 136 L HN 0.274 nan 8.230 nan 0.000 0.432 137 K N -0.382 119.957 120.400 -0.101 0.000 2.057 137 K HA -0.138 4.177 4.320 -0.008 0.000 0.206 137 K C 2.271 178.936 176.600 0.109 0.000 1.050 137 K CA 1.505 57.715 56.287 -0.128 0.000 0.935 137 K CB 0.019 32.138 32.500 -0.635 0.000 0.715 137 K HN 0.062 nan 8.250 nan 0.000 0.439 138 S N 0.307 116.008 115.700 0.002 0.000 2.383 138 S HA -0.137 4.329 4.470 -0.008 0.000 0.229 138 S C 1.338 176.093 174.600 0.258 0.000 1.030 138 S CA 1.166 59.422 58.200 0.094 0.000 1.002 138 S CB -0.301 62.854 63.200 -0.076 0.000 0.829 138 S HN 0.441 nan 8.310 nan 0.000 0.467 139 W N 2.107 123.487 121.300 0.133 0.000 2.392 139 W HA -0.079 4.576 4.660 -0.008 0.000 0.279 139 W C 2.769 179.319 176.519 0.052 0.000 1.225 139 W CA 1.422 58.833 57.345 0.110 0.000 1.233 139 W CB -1.843 27.745 29.460 0.213 0.000 1.122 139 W HN 0.507 nan 8.180 nan 0.000 0.561 140 T N -3.002 111.738 114.554 0.310 0.000 2.777 140 T HA -0.227 4.119 4.350 -0.008 0.000 0.266 140 T C 1.511 176.164 174.700 -0.078 0.000 1.040 140 T CA 1.847 63.994 62.100 0.078 0.000 1.141 140 T CB -0.689 68.281 68.868 0.169 0.000 0.868 140 T HN 0.168 nan 8.240 nan 0.000 0.444 141 H N 0.640 119.778 119.070 0.113 0.000 2.363 141 H HA 0.202 4.753 4.556 -0.008 0.000 0.301 141 H C 2.455 177.841 175.328 0.096 0.000 1.074 141 H CA 1.564 57.664 56.048 0.087 0.000 1.354 141 H CB -0.248 29.581 29.762 0.111 0.000 1.397 141 H HN 0.168 nan 8.280 nan 0.000 0.516 142 M N 0.411 120.171 119.600 0.266 0.000 2.080 142 M HA -0.158 4.318 4.480 -0.008 0.000 0.260 142 M C 2.429 178.843 176.300 0.189 0.000 1.068 142 M CA 1.535 56.989 55.300 0.256 0.000 1.109 142 M CB -0.945 31.842 32.600 0.311 0.000 1.342 142 M HN 0.513 nan 8.290 nan 0.000 0.405 143 M N -0.863 118.807 119.600 0.118 0.000 2.175 143 M HA 0.015 4.491 4.480 -0.008 0.000 0.264 143 M C 2.207 178.491 176.300 -0.027 0.000 1.063 143 M CA 1.969 57.295 55.300 0.044 0.000 1.119 143 M CB -0.904 31.696 32.600 -0.001 0.000 1.377 143 M HN 0.075 nan 8.290 nan 0.000 0.415 144 A N 0.774 123.558 122.820 -0.061 0.000 1.902 144 A HA -0.129 4.186 4.320 -0.008 0.000 0.217 144 A C 2.181 179.745 177.584 -0.032 0.000 1.181 144 A CA 2.081 54.072 52.037 -0.076 0.000 0.623 144 A CB -0.665 18.349 19.000 0.023 0.000 0.818 144 A HN 0.599 nan 8.150 nan 0.000 0.443 145 M N -1.155 118.454 119.600 0.014 0.000 2.229 145 M HA -0.081 4.394 4.480 -0.008 0.000 0.264 145 M C 1.939 178.172 176.300 -0.112 0.000 1.063 145 M CA 1.769 57.078 55.300 0.015 0.000 1.114 145 M CB -0.642 32.003 32.600 0.075 0.000 1.387 145 M HN 0.675 nan 8.290 nan 0.000 0.420 146 H N -1.162 117.684 119.070 -0.373 0.000 2.357 146 H HA -0.118 4.433 4.556 -0.008 0.000 0.301 146 H C 1.328 176.197 175.328 -0.767 0.000 1.082 146 H CA 1.951 57.550 56.048 -0.748 0.000 1.342 146 H CB 0.012 28.838 29.762 -1.559 0.000 1.389 146 H HN 0.392 nan 8.280 nan 0.000 0.511 147 F N -0.481 119.103 119.950 -0.610 0.000 2.446 147 F HA 0.039 4.561 4.527 -0.008 0.000 0.292 147 F C 1.190 176.783 175.800 -0.346 0.000 1.096 147 F CA 0.175 57.801 58.000 -0.623 0.000 1.438 147 F CB 0.034 38.577 39.000 -0.761 0.000 1.107 147 F HN 0.057 nan 8.300 nan 0.000 0.546 148 F N -0.269 119.702 119.950 0.035 0.000 2.684 148 F HA 0.486 5.009 4.527 -0.008 0.000 0.298 148 F C 1.743 177.469 175.800 -0.123 0.000 1.120 148 F CA -0.798 57.174 58.000 -0.047 0.000 1.332 148 F CB -1.557 37.467 39.000 0.041 0.000 0.986 148 F HN -0.074 nan 8.300 nan 0.000 0.524 149 A N 0.545 123.364 122.820 -0.002 0.000 1.849 149 A HA -0.206 4.109 4.320 -0.008 0.000 0.217 149 A C 1.734 179.286 177.584 -0.054 0.000 1.202 149 A CA 2.265 54.276 52.037 -0.045 0.000 0.629 149 A CB -0.608 18.328 19.000 -0.106 0.000 0.834 149 A HN 0.304 nan 8.150 nan 0.000 0.447 150 D N -1.071 119.283 120.400 -0.077 0.000 2.336 150 D HA 0.143 4.779 4.640 -0.008 0.000 0.228 150 D C 0.330 176.543 176.300 -0.144 0.000 1.120 150 D CA 0.057 54.002 54.000 -0.091 0.000 0.839 150 D CB -0.075 40.677 40.800 -0.079 0.000 0.932 150 D HN 0.115 nan 8.370 nan 0.000 0.509 151 R N 2.387 122.757 120.500 -0.216 0.000 2.234 151 R HA 0.162 4.498 4.340 -0.008 0.000 0.324 151 R C -1.314 174.701 176.300 -0.475 0.000 1.054 151 R CA -1.614 54.195 56.100 -0.485 0.000 0.912 151 R CB 0.815 30.595 30.300 -0.868 0.000 1.030 151 R HN -0.112 nan 8.270 nan 0.000 0.455 152 P HA -0.170 nan 4.420 nan 0.000 0.221 152 P C 0.500 177.739 177.300 -0.103 0.000 1.145 152 P CA 1.161 64.156 63.100 -0.175 0.000 0.795 152 P CB -0.054 31.591 31.700 -0.092 0.000 0.775 153 F N -1.758 118.159 119.950 -0.055 0.000 2.797 153 F HA 0.209 4.732 4.527 -0.007 0.000 0.302 153 F C 1.784 177.546 175.800 -0.062 0.000 1.130 153 F CA -0.764 57.194 58.000 -0.070 0.000 1.387 153 F CB -1.794 37.137 39.000 -0.116 0.000 1.107 153 F HN -0.269 nan 8.300 nan 0.000 0.577 154 L N 1.230 122.490 121.223 0.061 0.000 1.997 154 L HA -0.265 4.070 4.340 -0.008 0.000 0.216 154 L C 2.753 179.713 176.870 0.151 0.000 1.074 154 L CA 2.338 57.257 54.840 0.133 0.000 0.763 154 L CB -1.128 40.957 42.059 0.043 0.000 0.890 154 L HN 0.485 nan 8.230 nan 0.000 0.434 155 Q N -1.261 118.602 119.800 0.105 0.000 2.084 155 Q HA -0.277 4.058 4.340 -0.008 0.000 0.202 155 Q C 1.916 177.985 176.000 0.114 0.000 0.978 155 Q CA 2.163 58.027 55.803 0.101 0.000 0.844 155 Q CB -0.172 28.608 28.738 0.072 0.000 0.898 155 Q HN 0.682 nan 8.270 nan 0.000 0.426 156 D N -0.114 120.354 120.400 0.114 0.000 2.149 156 D HA -0.135 4.500 4.640 -0.008 0.000 0.201 156 D C 1.963 178.330 176.300 0.111 0.000 0.972 156 D CA 0.631 54.691 54.000 0.100 0.000 0.835 156 D CB -0.169 40.681 40.800 0.083 0.000 0.966 156 D HN 0.273 nan 8.370 nan 0.000 0.476 157 L N 0.212 121.514 121.223 0.132 0.000 1.970 157 L HA -0.155 4.181 4.340 -0.008 0.000 0.212 157 L C 2.366 179.336 176.870 0.168 0.000 1.071 157 L CA 1.299 56.204 54.840 0.108 0.000 0.751 157 L CB -0.528 41.604 42.059 0.121 0.000 0.889 157 L HN 0.213 nan 8.230 nan 0.000 0.432 158 L N -0.742 120.589 121.223 0.180 0.000 2.131 158 L HA -0.309 4.026 4.340 -0.008 0.000 0.210 158 L C 2.931 179.952 176.870 0.251 0.000 1.092 158 L CA 1.213 56.184 54.840 0.219 0.000 0.759 158 L CB -0.535 41.646 42.059 0.203 0.000 0.903 158 L HN 0.549 nan 8.230 nan 0.000 0.435 159 C N 0.469 119.880 119.300 0.185 0.000 2.432 159 C HA -0.157 4.299 4.460 -0.008 0.000 0.277 159 C C 3.008 178.096 174.990 0.164 0.000 1.249 159 C CA 0.902 60.013 59.018 0.156 0.000 1.725 159 C CB -0.668 27.140 27.740 0.113 0.000 2.028 159 C HN 0.433 nan 8.230 nan 0.000 0.477 160 R N -0.965 119.635 120.500 0.166 0.000 2.075 160 R HA -0.060 4.276 4.340 -0.008 0.000 0.232 160 R C 2.126 178.548 176.300 0.203 0.000 1.126 160 R CA 1.757 57.951 56.100 0.157 0.000 0.963 160 R CB -0.731 29.649 30.300 0.133 0.000 0.858 160 R HN 0.617 nan 8.270 nan 0.000 0.435 161 F N 2.250 122.262 119.950 0.102 0.000 2.095 161 F HA -0.239 4.283 4.527 -0.007 0.000 0.298 161 F C 1.590 177.472 175.800 0.137 0.000 1.104 161 F CA 1.845 59.914 58.000 0.115 0.000 1.232 161 F CB -0.328 38.726 39.000 0.091 0.000 0.987 161 F HN 0.022 nan 8.300 nan 0.000 0.475 162 N N -0.473 118.388 118.700 0.267 0.000 2.166 162 N HA -0.164 4.571 4.740 -0.008 0.000 0.186 162 N C 1.915 177.500 175.510 0.124 0.000 1.019 162 N CA 0.905 54.068 53.050 0.190 0.000 0.856 162 N CB -0.159 38.467 38.487 0.232 0.000 0.993 162 N HN 0.266 nan 8.380 nan 0.000 0.426 163 R N 0.537 121.110 120.500 0.122 0.000 2.081 163 R HA -0.053 4.282 4.340 -0.008 0.000 0.235 163 R C 2.066 178.411 176.300 0.074 0.000 1.131 163 R CA 0.928 57.103 56.100 0.125 0.000 0.960 163 R CB -0.314 30.040 30.300 0.090 0.000 0.856 163 R HN 0.123 nan 8.270 nan 0.000 0.436 164 V N 1.219 121.145 119.914 0.020 0.000 2.548 164 V HA -0.201 3.914 4.120 -0.008 0.000 0.249 164 V C 1.892 177.988 176.094 0.004 0.000 1.055 164 V CA 1.876 64.174 62.300 -0.002 0.000 1.065 164 V CB -0.442 31.407 31.823 0.043 0.000 0.681 164 V HN 0.304 nan 8.190 nan 0.000 0.462 165 D N -0.441 119.939 120.400 -0.034 0.000 2.097 165 D HA -0.261 4.374 4.640 -0.008 0.000 0.195 165 D C 2.041 178.459 176.300 0.198 0.000 0.989 165 D CA 1.551 55.588 54.000 0.061 0.000 0.827 165 D CB -0.255 40.549 40.800 0.006 0.000 0.966 165 D HN 0.450 nan 8.370 nan 0.000 0.456 166 Y N 1.224 121.542 120.300 0.030 0.000 2.128 166 Y HA -0.206 4.339 4.550 -0.007 0.000 0.284 166 Y C 2.528 178.427 175.900 -0.002 0.000 1.154 166 Y CA 2.683 60.797 58.100 0.024 0.000 1.149 166 Y CB -1.187 37.276 38.460 0.004 0.000 0.976 166 Y HN 0.177 nan 8.280 nan 0.000 0.505 167 T N -3.465 111.035 114.554 -0.091 0.000 2.788 167 T HA -0.189 4.157 4.350 -0.008 0.000 0.268 167 T C 1.865 176.544 174.700 -0.035 0.000 1.044 167 T CA 2.041 64.052 62.100 -0.148 0.000 1.139 167 T CB -1.148 67.619 68.868 -0.167 0.000 0.867 167 T HN 0.358 nan 8.240 nan 0.000 0.454 168 T N 2.239 116.770 114.554 -0.039 0.000 2.708 168 T HA 0.093 4.438 4.350 -0.008 0.000 0.266 168 T C 2.504 177.074 174.700 -0.217 0.000 1.037 168 T CA 1.348 63.338 62.100 -0.183 0.000 1.146 168 T CB -0.919 67.606 68.868 -0.572 0.000 0.865 168 T HN 0.619 nan 8.240 nan 0.000 0.435 169 A N 0.972 123.757 122.820 -0.060 0.000 1.940 169 A HA -0.064 4.251 4.320 -0.008 0.000 0.219 169 A C 2.580 180.101 177.584 -0.105 0.000 1.176 169 A CA 1.377 53.448 52.037 0.057 0.000 0.631 169 A CB -1.010 18.118 19.000 0.215 0.000 0.814 169 A HN 0.368 nan 8.150 nan 0.000 0.446 170 V N -0.209 119.551 119.914 -0.257 0.000 2.358 170 V HA -0.160 3.956 4.120 -0.008 0.000 0.246 170 V C 2.811 178.607 176.094 -0.496 0.000 1.047 170 V CA 1.884 63.892 62.300 -0.487 0.000 1.035 170 V CB -1.412 30.000 31.823 -0.685 0.000 0.658 170 V HN 0.608 nan 8.190 nan 0.000 0.452 171 G N -1.062 107.640 108.800 -0.164 0.000 2.418 171 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.217 171 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.217 171 G C 1.496 176.417 174.900 0.035 0.000 1.158 171 G CA 0.494 45.643 45.100 0.081 0.000 0.771 171 G HN 0.430 nan 8.290 nan 0.000 0.545 172 Q N -0.286 119.495 119.800 -0.031 0.000 2.124 172 Q HA -0.064 4.272 4.340 -0.008 0.000 0.202 172 Q C 2.581 178.588 176.000 0.012 0.000 0.977 172 Q CA 0.936 56.745 55.803 0.009 0.000 0.850 172 Q CB -0.518 28.232 28.738 0.020 0.000 0.901 172 Q HN 0.511 nan 8.270 nan 0.000 0.429 173 L N -0.251 120.924 121.223 -0.080 0.000 2.017 173 L HA -0.185 4.150 4.340 -0.008 0.000 0.208 173 L C 2.009 178.889 176.870 0.016 0.000 1.073 173 L CA 1.746 56.535 54.840 -0.085 0.000 0.745 173 L CB -0.797 41.124 42.059 -0.230 0.000 0.894 173 L HN 0.064 nan 8.230 nan 0.000 0.432 174 Y N 0.110 120.419 120.300 0.016 0.000 2.224 174 Y HA -0.229 4.316 4.550 -0.008 0.000 0.289 174 Y C 2.643 178.572 175.900 0.047 0.000 1.146 174 Y CA 1.283 59.398 58.100 0.025 0.000 1.182 174 Y CB -1.015 37.453 38.460 0.012 0.000 0.983 174 Y HN 0.455 nan 8.280 nan 0.000 0.524 175 D N -0.417 120.107 120.400 0.207 0.000 2.103 175 D HA -0.137 4.498 4.640 -0.008 0.000 0.199 175 D C 2.188 178.580 176.300 0.153 0.000 0.978 175 D CA 1.141 55.231 54.000 0.150 0.000 0.829 175 D CB -0.095 40.779 40.800 0.123 0.000 0.981 175 D HN 0.223 nan 8.370 nan 0.000 0.464 176 V N 0.812 120.817 119.914 0.153 0.000 3.217 176 V HA -0.074 4.041 4.120 -0.008 0.000 0.264 176 V C 1.829 178.091 176.094 0.280 0.000 1.135 176 V CA 2.154 64.563 62.300 0.182 0.000 1.142 176 V CB -0.243 31.662 31.823 0.137 0.000 0.754 176 V HN 0.489 nan 8.190 nan 0.000 0.484 177 T N -3.795 110.922 114.554 0.271 0.000 3.132 177 T HA 0.079 4.424 4.350 -0.008 0.000 0.274 177 T C 1.606 176.506 174.700 0.334 0.000 1.011 177 T CA 0.561 62.891 62.100 0.382 0.000 0.899 177 T CB 0.219 69.232 68.868 0.243 0.000 1.089 177 T HN 0.518 nan 8.240 nan 0.000 0.543 178 S N 2.247 118.083 115.700 0.227 0.000 2.453 178 S HA -0.038 4.427 4.470 -0.008 0.000 0.231 178 S C 1.905 176.613 174.600 0.179 0.000 1.005 178 S CA 0.371 58.653 58.200 0.137 0.000 0.949 178 S CB -0.564 62.647 63.200 0.018 0.000 0.774 178 S HN 0.616 nan 8.310 nan 0.000 0.510 179 M N -0.613 119.076 119.600 0.148 0.000 2.453 179 M HA 0.475 4.951 4.480 -0.008 0.000 0.239 179 M C -1.135 174.995 176.300 -0.283 0.000 1.151 179 M CA -0.217 55.135 55.300 0.086 0.000 0.989 179 M CB -1.360 31.237 32.600 -0.005 0.000 1.548 179 M HN 0.102 nan 8.290 nan 0.000 0.479 180 F N 1.516 121.546 119.950 0.135 0.000 2.467 180 F HA 0.390 4.913 4.527 -0.006 0.000 0.336 180 F C 0.380 176.220 175.800 0.067 0.000 1.123 180 F CA -1.281 56.761 58.000 0.070 0.000 0.964 180 F CB 0.847 39.883 39.000 0.061 0.000 1.136 180 F HN 0.027 nan 8.300 nan 0.000 0.447 181 D N 1.896 122.414 120.400 0.197 0.000 2.455 181 D HA -0.087 4.548 4.640 -0.008 0.000 0.265 181 D C 1.394 177.777 176.300 0.139 0.000 1.284 181 D CA 0.474 54.552 54.000 0.130 0.000 0.944 181 D CB 0.845 41.695 40.800 0.084 0.000 1.121 181 D HN 0.633 nan 8.370 nan 0.000 0.525 182 S N 3.048 118.827 115.700 0.131 0.000 2.419 182 S HA -0.233 4.233 4.470 -0.008 0.000 0.235 182 S C 1.471 176.118 174.600 0.079 0.000 1.019 182 S CA 1.150 59.417 58.200 0.112 0.000 0.982 182 S CB -0.348 62.915 63.200 0.105 0.000 0.789 182 S HN 0.609 nan 8.310 nan 0.000 0.490 183 N N 1.381 120.122 118.700 0.069 0.000 2.309 183 N HA 0.007 4.742 4.740 -0.008 0.000 0.182 183 N C 1.399 176.937 175.510 0.045 0.000 1.018 183 N CA 1.010 54.091 53.050 0.051 0.000 0.876 183 N CB -0.078 38.436 38.487 0.045 0.000 0.972 183 N HN 0.506 nan 8.380 nan 0.000 0.434 184 K N 0.446 120.878 120.400 0.054 0.000 2.372 184 K HA 0.182 4.497 4.320 -0.008 0.000 0.200 184 K C -0.195 176.426 176.600 0.034 0.000 1.022 184 K CA -0.170 56.142 56.287 0.043 0.000 1.125 184 K CB 0.546 33.076 32.500 0.050 0.000 0.855 184 K HN 0.160 nan 8.250 nan 0.000 0.524 185 L N 2.861 124.107 121.223 0.039 0.000 2.597 185 L HA 0.002 4.337 4.340 -0.008 0.000 0.271 185 L C -0.686 176.184 176.870 0.000 0.000 1.157 185 L CA 0.609 55.458 54.840 0.015 0.000 0.928 185 L CB 0.162 42.242 42.059 0.035 0.000 1.216 185 L HN 0.152 nan 8.230 nan 0.000 0.481 186 D N 6.110 126.497 120.400 -0.020 0.000 2.613 186 D HA 0.226 4.861 4.640 -0.008 0.000 0.230 186 D C -1.940 174.340 176.300 -0.033 0.000 1.365 186 D CA -1.299 52.691 54.000 -0.017 0.000 0.976 186 D CB 2.188 42.983 40.800 -0.008 0.000 1.415 186 D HN 0.120 nan 8.370 nan 0.000 0.589 187 P HA -0.122 nan 4.420 nan 0.000 0.218 187 P C 0.549 177.829 177.300 -0.034 0.000 1.152 187 P CA 1.038 64.115 63.100 -0.039 0.000 0.857 187 P CB 0.403 32.087 31.700 -0.027 0.000 0.787 188 D N -1.631 118.755 120.400 -0.023 0.000 2.347 188 D HA 0.031 4.666 4.640 -0.008 0.000 0.213 188 D C 0.255 176.544 176.300 -0.018 0.000 0.985 188 D CA 0.586 54.575 54.000 -0.018 0.000 0.879 188 D CB 0.270 41.063 40.800 -0.011 0.000 0.919 188 D HN 0.069 nan 8.370 nan 0.000 0.526 189 V N 1.321 121.222 119.914 -0.022 0.000 2.487 189 V HA 0.234 4.350 4.120 -0.008 0.000 0.298 189 V C 0.365 176.442 176.094 -0.027 0.000 1.028 189 V CA -1.050 61.240 62.300 -0.017 0.000 0.860 189 V CB 1.900 33.718 31.823 -0.008 0.000 0.991 189 V HN 0.012 nan 8.190 nan 0.000 0.427 190 S N 3.359 119.047 115.700 -0.021 0.000 2.600 190 S HA 0.728 5.194 4.470 -0.008 0.000 0.265 190 S C -0.049 174.548 174.600 -0.005 0.000 1.325 190 S CA 0.094 58.279 58.200 -0.025 0.000 1.002 190 S CB 1.181 64.375 63.200 -0.010 0.000 0.921 190 S HN 1.515 nan 8.310 nan 0.000 0.554 191 Q N 0.071 119.876 119.800 0.009 0.000 2.403 191 Q HA 0.682 5.017 4.340 -0.008 0.000 0.267 191 Q C -3.205 172.899 176.000 0.174 0.000 0.991 191 Q CA -1.556 54.291 55.803 0.073 0.000 0.906 191 Q CB 0.152 28.937 28.738 0.078 0.000 1.422 191 Q HN 0.799 nan 8.270 nan 0.000 0.400 192 P HA 0.521 nan 4.420 nan 0.000 0.279 192 P C -0.155 177.257 177.300 0.187 0.000 1.276 192 P CA -0.100 63.104 63.100 0.174 0.000 0.801 192 P CB 0.739 32.483 31.700 0.073 0.000 1.127 193 T N 0.389 114.957 114.554 0.024 0.000 2.855 193 T HA 0.033 4.378 4.350 -0.008 0.000 0.322 193 T C 0.700 175.262 174.700 -0.231 0.000 1.088 193 T CA 0.472 62.412 62.100 -0.267 0.000 1.104 193 T CB -0.139 68.561 68.868 -0.279 0.000 0.996 193 T HN 0.516 nan 8.240 nan 0.000 0.549 194 T N 0.949 115.283 114.554 -0.367 0.000 2.932 194 T HA 0.165 4.510 4.350 -0.008 0.000 0.312 194 T C 1.439 175.767 174.700 -0.619 0.000 1.071 194 T CA 0.306 62.156 62.100 -0.417 0.000 1.128 194 T CB 0.235 68.816 68.868 -0.478 0.000 0.984 194 T HN 0.799 nan 8.240 nan 0.000 0.549 195 T N -0.162 114.164 114.554 -0.381 0.000 2.955 195 T HA 0.114 4.459 4.350 -0.008 0.000 0.251 195 T C 1.211 175.852 174.700 -0.097 0.000 1.002 195 T CA 0.360 62.319 62.100 -0.234 0.000 0.970 195 T CB 0.127 68.952 68.868 -0.072 0.000 1.091 195 T HN 0.697 nan 8.240 nan 0.000 0.495 196 D N 0.809 121.141 120.400 -0.113 0.000 2.367 196 D HA 0.025 4.660 4.640 -0.008 0.000 0.207 196 D C 0.620 176.994 176.300 0.123 0.000 1.034 196 D CA -0.404 53.617 54.000 0.036 0.000 0.861 196 D CB -0.735 40.077 40.800 0.019 0.000 0.943 196 D HN 0.339 nan 8.370 nan 0.000 0.515 197 F N 0.124 120.029 119.950 -0.076 0.000 3.100 197 F HA -0.300 4.223 4.527 -0.007 0.000 0.284 197 F C 1.816 177.618 175.800 0.004 0.000 0.875 197 F CA 0.293 58.194 58.000 -0.164 0.000 1.039 197 F CB -1.854 36.912 39.000 -0.390 0.000 1.111 197 F HN 0.190 nan 8.300 nan 0.000 0.575 198 A N -0.404 122.505 122.820 0.147 0.000 2.125 198 A HA -0.162 4.153 4.320 -0.008 0.000 0.219 198 A C 1.951 179.635 177.584 0.167 0.000 1.156 198 A CA 1.825 53.939 52.037 0.128 0.000 0.671 198 A CB -0.339 18.707 19.000 0.078 0.000 0.794 198 A HN 0.658 nan 8.150 nan 0.000 0.459 199 E N -1.572 118.778 120.200 0.251 0.000 2.474 199 E HA 0.100 4.446 4.350 -0.008 0.000 0.195 199 E C -0.721 176.070 176.600 0.318 0.000 1.039 199 E CA -0.408 56.138 56.400 0.242 0.000 0.881 199 E CB 0.117 29.941 29.700 0.206 0.000 0.970 199 E HN 0.555 nan 8.360 nan 0.000 0.486 200 F N 2.579 122.600 119.950 0.118 0.000 2.659 200 F HA 0.058 4.582 4.527 -0.007 0.000 0.360 200 F C 0.898 176.707 175.800 0.014 0.000 1.218 200 F CA -0.146 57.914 58.000 0.100 0.000 1.317 200 F CB -0.488 38.585 39.000 0.122 0.000 1.697 200 F HN -0.191 nan 8.300 nan 0.000 0.637 201 T N -2.345 112.276 114.554 0.112 0.000 2.952 201 T HA 0.347 4.693 4.350 -0.008 0.000 0.286 201 T C 0.939 175.658 174.700 0.032 0.000 1.024 201 T CA -0.833 61.294 62.100 0.045 0.000 1.029 201 T CB 1.752 70.646 68.868 0.043 0.000 1.094 201 T HN 0.212 nan 8.240 nan 0.000 0.515 202 L N 1.500 122.724 121.223 0.003 0.000 2.083 202 L HA 0.035 4.370 4.340 -0.008 0.000 0.209 202 L C 2.607 179.541 176.870 0.106 0.000 1.083 202 L CA 1.774 56.640 54.840 0.043 0.000 0.752 202 L CB -1.103 40.956 42.059 -0.001 0.000 0.899 202 L HN 0.848 nan 8.230 nan 0.000 0.433 203 S N 0.017 115.753 115.700 0.059 0.000 2.356 203 S HA -0.159 4.306 4.470 -0.008 0.000 0.223 203 S C 1.742 176.361 174.600 0.031 0.000 1.032 203 S CA 1.476 59.704 58.200 0.047 0.000 1.005 203 S CB -0.460 62.756 63.200 0.026 0.000 0.867 203 S HN 0.550 nan 8.310 nan 0.000 0.449 204 N N 0.317 119.032 118.700 0.024 0.000 2.188 204 N HA -0.071 4.665 4.740 -0.008 0.000 0.184 204 N C 1.446 176.948 175.510 -0.012 0.000 1.018 204 N CA 0.903 53.941 53.050 -0.021 0.000 0.858 204 N CB -0.483 37.995 38.487 -0.014 0.000 0.989 204 N HN 0.508 nan 8.380 nan 0.000 0.426 205 Y N 2.040 122.309 120.300 -0.052 0.000 2.145 205 Y HA -0.129 4.417 4.550 -0.007 0.000 0.286 205 Y C 1.977 177.893 175.900 0.026 0.000 1.145 205 Y CA 1.645 59.729 58.100 -0.026 0.000 1.148 205 Y CB -0.068 38.377 38.460 -0.025 0.000 0.981 205 Y HN -0.069 nan 8.280 nan 0.000 0.507 206 K N -0.082 120.324 120.400 0.010 0.000 2.103 206 K HA -0.224 4.092 4.320 -0.008 0.000 0.207 206 K C 2.325 178.876 176.600 -0.081 0.000 1.048 206 K CA 1.644 57.910 56.287 -0.035 0.000 0.930 206 K CB -0.244 32.301 32.500 0.074 0.000 0.716 206 K HN 0.287 nan 8.250 nan 0.000 0.444 207 R N 1.350 121.818 120.500 -0.052 0.000 2.075 207 R HA -0.085 4.250 4.340 -0.008 0.000 0.232 207 R C 2.176 178.533 176.300 0.094 0.000 1.126 207 R CA 1.180 57.290 56.100 0.017 0.000 0.963 207 R CB -0.211 30.012 30.300 -0.128 0.000 0.858 207 R HN 0.111 nan 8.270 nan 0.000 0.435 208 I N 0.363 120.906 120.570 -0.044 0.000 2.127 208 I HA -0.302 3.864 4.170 -0.008 0.000 0.241 208 I C 2.315 178.463 176.117 0.052 0.000 1.075 208 I CA 1.349 62.684 61.300 0.059 0.000 1.334 208 I CB -0.308 37.658 38.000 -0.057 0.000 1.040 208 I HN 0.055 nan 8.210 nan 0.000 0.405 209 V N 0.926 120.739 119.914 -0.168 0.000 2.343 209 V HA -0.306 3.809 4.120 -0.008 0.000 0.247 209 V C 2.535 178.610 176.094 -0.031 0.000 1.051 209 V CA 1.964 64.185 62.300 -0.132 0.000 1.036 209 V CB -0.719 30.916 31.823 -0.314 0.000 0.654 209 V HN 0.425 nan 8.190 nan 0.000 0.451 210 K N -0.714 119.642 120.400 -0.074 0.000 2.032 210 K HA -0.234 4.082 4.320 -0.008 0.000 0.209 210 K C 2.169 178.675 176.600 -0.158 0.000 1.048 210 K CA 2.233 58.399 56.287 -0.201 0.000 0.927 210 K CB -0.305 31.998 32.500 -0.327 0.000 0.712 210 K HN 0.505 nan 8.250 nan 0.000 0.441 211 Y N 0.781 121.204 120.300 0.206 0.000 2.286 211 Y HA -0.071 4.474 4.550 -0.008 0.000 0.293 211 Y C 2.234 178.255 175.900 0.201 0.000 1.124 211 Y CA 1.542 59.818 58.100 0.292 0.000 1.178 211 Y CB -0.051 38.563 38.460 0.256 0.000 1.010 211 Y HN 0.175 nan 8.280 nan 0.000 0.536 212 K N -1.465 119.102 120.400 0.279 0.000 2.296 212 K HA 0.033 4.348 4.320 -0.008 0.000 0.200 212 K C 0.953 177.716 176.600 0.272 0.000 1.048 212 K CA 1.771 58.169 56.287 0.186 0.000 0.966 212 K CB -0.069 32.513 32.500 0.137 0.000 0.754 212 K HN 0.085 nan 8.250 nan 0.000 0.466 213 T N -0.369 114.324 114.554 0.231 0.000 3.176 213 T HA 0.255 4.600 4.350 -0.008 0.000 0.259 213 T C 1.831 176.535 174.700 0.006 0.000 0.978 213 T CA 0.242 62.441 62.100 0.165 0.000 1.050 213 T CB 0.071 69.052 68.868 0.188 0.000 1.136 213 T HN 0.261 nan 8.240 nan 0.000 0.465 214 A N 1.065 123.896 122.820 0.018 0.000 1.873 214 A HA -0.155 4.161 4.320 -0.008 0.000 0.218 214 A C 1.938 179.475 177.584 -0.079 0.000 1.193 214 A CA 1.917 53.914 52.037 -0.066 0.000 0.629 214 A CB -1.208 17.645 19.000 -0.245 0.000 0.826 214 A HN 0.530 nan 8.150 nan 0.000 0.447 215 Y N -1.002 119.313 120.300 0.025 0.000 2.097 215 Y HA -0.261 4.284 4.550 -0.008 0.000 0.282 215 Y C 2.491 178.440 175.900 0.083 0.000 1.152 215 Y CA 2.056 60.188 58.100 0.054 0.000 1.136 215 Y CB -1.009 37.491 38.460 0.067 0.000 0.975 215 Y HN 0.667 nan 8.280 nan 0.000 0.498 216 Y N -1.815 118.573 120.300 0.147 0.000 2.475 216 Y HA 0.068 4.613 4.550 -0.008 0.000 0.289 216 Y C 1.879 177.775 175.900 -0.008 0.000 1.121 216 Y CA 1.190 59.328 58.100 0.062 0.000 1.257 216 Y CB -0.876 37.602 38.460 0.029 0.000 1.026 216 Y HN -0.097 nan 8.280 nan 0.000 0.555 217 T N -0.708 113.438 114.554 -0.679 0.000 2.976 217 T HA 0.041 4.386 4.350 -0.008 0.000 0.257 217 T C 0.768 175.011 174.700 -0.762 0.000 1.051 217 T CA 1.442 63.035 62.100 -0.844 0.000 1.141 217 T CB -0.208 68.063 68.868 -0.995 0.000 0.881 217 T HN 0.435 nan 8.240 nan 0.000 0.461 218 Y N -0.378 119.775 120.300 -0.245 0.000 2.673 218 Y HA 0.427 4.972 4.550 -0.008 0.000 0.278 218 Y C 1.966 177.833 175.900 -0.054 0.000 1.127 218 Y CA -0.361 57.651 58.100 -0.146 0.000 1.261 218 Y CB -0.043 38.334 38.460 -0.138 0.000 1.412 218 Y HN -0.032 nan 8.280 nan 0.000 0.496 219 L N -0.009 121.278 121.223 0.107 0.000 2.005 219 L HA -0.179 4.156 4.340 -0.008 0.000 0.207 219 L C 2.202 179.150 176.870 0.130 0.000 1.072 219 L CA 1.597 56.512 54.840 0.125 0.000 0.744 219 L CB -0.606 41.548 42.059 0.157 0.000 0.895 219 L HN 0.333 nan 8.230 nan 0.000 0.433 220 L N 0.802 122.106 121.223 0.135 0.000 2.013 220 L HA -0.122 4.214 4.340 -0.008 0.000 0.212 220 L C -0.560 176.375 176.870 0.107 0.000 1.073 220 L CA 2.099 57.025 54.840 0.144 0.000 0.753 220 L CB -1.782 40.384 42.059 0.179 0.000 0.890 220 L HN 0.092 nan 8.230 nan 0.000 0.432 221 P HA -0.165 nan 4.420 nan 0.000 0.215 221 P C 2.128 179.454 177.300 0.044 0.000 1.157 221 P CA 1.526 64.637 63.100 0.018 0.000 0.868 221 P CB -0.024 31.631 31.700 -0.074 0.000 0.788 222 L N -1.308 119.966 121.223 0.085 0.000 2.017 222 L HA -0.152 4.183 4.340 -0.008 0.000 0.208 222 L C 2.399 179.339 176.870 0.117 0.000 1.073 222 L CA 1.392 56.341 54.840 0.181 0.000 0.745 222 L CB -1.249 40.977 42.059 0.278 0.000 0.894 222 L HN -0.128 nan 8.230 nan 0.000 0.432 223 V N -0.134 119.828 119.914 0.080 0.000 2.295 223 V HA -0.319 3.797 4.120 -0.008 0.000 0.246 223 V C 2.502 178.576 176.094 -0.033 0.000 1.049 223 V CA 1.989 64.301 62.300 0.019 0.000 1.024 223 V CB -0.398 31.461 31.823 0.060 0.000 0.648 223 V HN 0.404 nan 8.190 nan 0.000 0.447 224 M N 0.019 119.616 119.600 -0.005 0.000 2.229 224 M HA -0.058 4.417 4.480 -0.008 0.000 0.264 224 M C 2.232 178.457 176.300 -0.125 0.000 1.063 224 M CA 1.863 57.123 55.300 -0.066 0.000 1.114 224 M CB -0.806 31.800 32.600 0.010 0.000 1.387 224 M HN 0.487 nan 8.290 nan 0.000 0.420 225 G N 0.543 109.305 108.800 -0.064 0.000 2.408 225 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.217 225 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.217 225 G C 1.541 176.373 174.900 -0.113 0.000 1.150 225 G CA 0.356 45.418 45.100 -0.064 0.000 0.776 225 G HN 0.310 nan 8.290 nan 0.000 0.542 226 L N 0.047 121.186 121.223 -0.139 0.000 2.027 226 L HA -0.006 4.330 4.340 -0.008 0.000 0.206 226 L C 2.869 179.607 176.870 -0.221 0.000 1.074 226 L CA 0.782 55.493 54.840 -0.214 0.000 0.745 226 L CB -0.377 41.510 42.059 -0.287 0.000 0.898 226 L HN 0.189 nan 8.230 nan 0.000 0.433 227 I N -0.014 120.401 120.570 -0.258 0.000 2.179 227 I HA -0.251 3.915 4.170 -0.008 0.000 0.242 227 I C 2.449 178.213 176.117 -0.588 0.000 1.088 227 I CA 1.549 62.621 61.300 -0.380 0.000 1.357 227 I CB -0.325 37.415 38.000 -0.433 0.000 1.051 227 I HN 0.197 nan 8.210 nan 0.000 0.409 228 V N -3.412 116.138 119.914 -0.606 0.000 2.913 228 V HA -0.093 4.023 4.120 -0.008 0.000 0.260 228 V C 1.902 177.868 176.094 -0.214 0.000 1.098 228 V CA 1.591 63.553 62.300 -0.564 0.000 1.121 228 V CB -0.356 31.249 31.823 -0.363 0.000 0.714 228 V HN 0.244 nan 8.190 nan 0.000 0.487 229 S N -0.263 115.334 115.700 -0.172 0.000 2.575 229 S HA 0.174 4.639 4.470 -0.008 0.000 0.215 229 S C 0.446 175.004 174.600 -0.070 0.000 0.966 229 S CA 0.234 58.383 58.200 -0.085 0.000 0.911 229 S CB -0.475 62.680 63.200 -0.075 0.000 0.780 229 S HN 0.864 nan 8.310 nan 0.000 0.514 230 E N 0.098 120.241 120.200 -0.095 0.000 2.230 230 E HA -0.247 4.098 4.350 -0.008 0.000 0.206 230 E C 0.153 176.716 176.600 -0.062 0.000 1.309 230 E CA 0.444 56.814 56.400 -0.049 0.000 0.697 230 E CB -1.470 28.238 29.700 0.014 0.000 1.146 230 E HN 0.473 nan 8.360 nan 0.000 0.363 231 A N 0.237 122.996 122.820 -0.103 0.000 2.538 231 A HA 0.308 4.623 4.320 -0.008 0.000 0.276 231 A C 1.070 178.559 177.584 -0.159 0.000 0.908 231 A CA 0.020 51.990 52.037 -0.112 0.000 1.042 231 A CB 0.221 19.155 19.000 -0.110 0.000 1.218 231 A HN 0.293 nan 8.150 nan 0.000 0.517 232 L N 0.889 122.020 121.223 -0.153 0.000 2.017 232 L HA 0.001 4.336 4.340 -0.008 0.000 0.208 232 L C -0.545 176.245 176.870 -0.135 0.000 1.073 232 L CA 2.260 56.999 54.840 -0.169 0.000 0.745 232 L CB -0.338 41.646 42.059 -0.125 0.000 0.894 232 L HN 0.287 nan 8.230 nan 0.000 0.432 233 P HA -0.109 nan 4.420 nan 0.000 0.234 233 P C 1.175 178.437 177.300 -0.064 0.000 1.167 233 P CA 1.558 64.621 63.100 -0.062 0.000 0.763 233 P CB -0.380 31.297 31.700 -0.038 0.000 0.835 234 T N -2.831 111.670 114.554 -0.087 0.000 3.113 234 T HA 0.117 4.462 4.350 -0.008 0.000 0.256 234 T C 0.871 175.527 174.700 -0.074 0.000 1.131 234 T CA -0.024 62.033 62.100 -0.071 0.000 1.074 234 T CB -0.864 67.961 68.868 -0.071 0.000 0.944 234 T HN 0.026 nan 8.240 nan 0.000 0.516 235 V N -1.332 118.513 119.914 -0.115 0.000 2.769 235 V HA 0.512 4.627 4.120 -0.008 0.000 0.312 235 V C -0.456 175.620 176.094 -0.030 0.000 1.058 235 V CA -1.401 60.849 62.300 -0.084 0.000 0.952 235 V CB 1.770 33.450 31.823 -0.239 0.000 1.019 235 V HN 0.168 nan 8.190 nan 0.000 0.445 236 D N 3.319 123.732 120.400 0.022 0.000 2.342 236 D HA 0.068 4.703 4.640 -0.008 0.000 0.260 236 D C 0.667 176.988 176.300 0.036 0.000 1.278 236 D CA -0.201 53.813 54.000 0.023 0.000 0.910 236 D CB 1.472 42.289 40.800 0.028 0.000 1.079 236 D HN 0.733 nan 8.370 nan 0.000 0.496 237 M N 4.138 123.749 119.600 0.018 0.000 2.200 237 M HA 0.058 4.534 4.480 -0.008 0.000 0.265 237 M C 1.910 178.234 176.300 0.039 0.000 1.066 237 M CA 1.422 56.740 55.300 0.029 0.000 1.127 237 M CB -0.660 31.950 32.600 0.017 0.000 1.379 237 M HN 0.444 nan 8.290 nan 0.000 0.420 238 G N -1.040 107.777 108.800 0.028 0.000 2.450 238 G HA2 -0.137 3.818 3.960 -0.008 0.000 0.220 238 G HA3 -0.137 3.818 3.960 -0.008 0.000 0.220 238 G C 1.393 176.299 174.900 0.011 0.000 1.130 238 G CA 1.170 46.282 45.100 0.021 0.000 0.760 238 G HN 0.410 nan 8.290 nan 0.000 0.557 239 V N 0.647 120.569 119.914 0.014 0.000 2.591 239 V HA -0.091 4.024 4.120 -0.008 0.000 0.249 239 V C 3.069 179.167 176.094 0.008 0.000 1.053 239 V CA 2.081 64.379 62.300 -0.002 0.000 1.068 239 V CB -0.461 31.361 31.823 -0.001 0.000 0.689 239 V HN 0.360 nan 8.190 nan 0.000 0.462 240 T N -0.152 114.440 114.554 0.063 0.000 2.746 240 T HA -0.186 4.159 4.350 -0.008 0.000 0.267 240 T C 1.770 176.499 174.700 0.049 0.000 1.039 240 T CA 1.580 63.746 62.100 0.110 0.000 1.142 240 T CB -0.172 68.824 68.868 0.213 0.000 0.866 240 T HN 0.575 nan 8.240 nan 0.000 0.444 241 E N 0.808 121.027 120.200 0.032 0.000 2.152 241 E HA -0.096 4.249 4.350 -0.008 0.000 0.192 241 E C 2.328 178.890 176.600 -0.062 0.000 0.983 241 E CA 0.701 57.099 56.400 -0.003 0.000 0.818 241 E CB -0.056 29.661 29.700 0.029 0.000 0.758 241 E HN 0.578 nan 8.360 nan 0.000 0.467 242 E N 0.792 120.958 120.200 -0.056 0.000 2.058 242 E HA -0.196 4.149 4.350 -0.008 0.000 0.194 242 E C 2.192 178.715 176.600 -0.129 0.000 0.997 242 E CA 0.846 57.194 56.400 -0.088 0.000 0.801 242 E CB -0.038 29.616 29.700 -0.078 0.000 0.746 242 E HN 0.200 nan 8.360 nan 0.000 0.450 243 L N 0.353 121.498 121.223 -0.129 0.000 2.017 243 L HA -0.194 4.142 4.340 -0.008 0.000 0.208 243 L C 2.552 179.315 176.870 -0.179 0.000 1.073 243 L CA 1.115 55.845 54.840 -0.183 0.000 0.745 243 L CB -0.394 41.561 42.059 -0.172 0.000 0.894 243 L HN 0.145 nan 8.230 nan 0.000 0.432 244 A N -0.461 122.294 122.820 -0.110 0.000 1.883 244 A HA -0.245 4.071 4.320 -0.008 0.000 0.217 244 A C 2.280 179.758 177.584 -0.177 0.000 1.186 244 A CA 1.819 53.808 52.037 -0.081 0.000 0.624 244 A CB -0.397 18.591 19.000 -0.020 0.000 0.822 244 A HN 0.304 nan 8.150 nan 0.000 0.444 245 M N -1.220 118.252 119.600 -0.214 0.000 2.132 245 M HA -0.054 4.421 4.480 -0.008 0.000 0.263 245 M C 2.204 178.400 176.300 -0.174 0.000 1.065 245 M CA 1.208 56.360 55.300 -0.247 0.000 1.122 245 M CB -1.480 30.969 32.600 -0.251 0.000 1.365 245 M HN 0.463 nan 8.290 nan 0.000 0.411 246 L N 0.642 121.763 121.223 -0.170 0.000 2.017 246 L HA -0.126 4.210 4.340 -0.008 0.000 0.208 246 L C 2.319 179.107 176.870 -0.137 0.000 1.073 246 L CA 1.818 56.570 54.840 -0.147 0.000 0.745 246 L CB -0.574 41.356 42.059 -0.215 0.000 0.894 246 L HN 0.213 nan 8.230 nan 0.000 0.432 247 M N -1.001 118.442 119.600 -0.261 0.000 2.159 247 M HA -0.109 4.366 4.480 -0.008 0.000 0.263 247 M C 2.139 178.211 176.300 -0.380 0.000 1.063 247 M CA 1.632 56.748 55.300 -0.307 0.000 1.110 247 M CB -1.012 31.222 32.600 -0.610 0.000 1.374 247 M HN 0.491 nan 8.290 nan 0.000 0.411 248 G N -0.147 108.410 108.800 -0.405 0.000 2.422 248 G HA2 -0.236 3.720 3.960 -0.008 0.000 0.218 248 G HA3 -0.236 3.720 3.960 -0.008 0.000 0.218 248 G C 1.342 176.312 174.900 0.118 0.000 1.146 248 G CA 0.938 45.992 45.100 -0.077 0.000 0.769 248 G HN 0.540 nan 8.290 nan 0.000 0.547 249 E N -0.623 119.629 120.200 0.087 0.000 2.051 249 E HA -0.209 4.137 4.350 -0.008 0.000 0.192 249 E C 2.090 178.877 176.600 0.311 0.000 0.991 249 E CA 0.953 57.458 56.400 0.175 0.000 0.799 249 E CB -0.328 29.484 29.700 0.187 0.000 0.748 249 E HN 0.503 nan 8.360 nan 0.000 0.449 250 Y N 0.135 120.569 120.300 0.224 0.000 2.224 250 Y HA -0.238 4.308 4.550 -0.007 0.000 0.289 250 Y C 1.866 177.912 175.900 0.243 0.000 1.146 250 Y CA 1.772 60.045 58.100 0.288 0.000 1.182 250 Y CB -0.509 38.068 38.460 0.195 0.000 0.983 250 Y HN 0.169 nan 8.280 nan 0.000 0.524 251 F N 0.985 120.951 119.950 0.027 0.000 2.134 251 F HA -0.184 4.339 4.527 -0.006 0.000 0.299 251 F C 2.415 178.198 175.800 -0.027 0.000 1.097 251 F CA 2.151 60.137 58.000 -0.023 0.000 1.264 251 F CB -0.542 38.586 39.000 0.213 0.000 1.001 251 F HN 0.155 nan 8.300 nan 0.000 0.479 252 Q N 0.232 120.107 119.800 0.125 0.000 2.172 252 Q HA -0.075 4.261 4.340 -0.008 0.000 0.200 252 Q C 2.081 178.100 176.000 0.032 0.000 0.964 252 Q CA 1.697 57.542 55.803 0.071 0.000 0.855 252 Q CB -0.591 28.243 28.738 0.160 0.000 0.918 252 Q HN 0.340 nan 8.270 nan 0.000 0.444 253 V N 0.699 120.634 119.914 0.035 0.000 2.343 253 V HA -0.301 3.814 4.120 -0.008 0.000 0.247 253 V C 2.220 178.183 176.094 -0.218 0.000 1.051 253 V CA 2.154 64.406 62.300 -0.081 0.000 1.036 253 V CB -0.559 31.070 31.823 -0.323 0.000 0.654 253 V HN 0.457 nan 8.190 nan 0.000 0.451 254 Q N -0.404 119.206 119.800 -0.318 0.000 2.050 254 Q HA -0.286 4.049 4.340 -0.008 0.000 0.202 254 Q C 2.120 177.913 176.000 -0.346 0.000 0.980 254 Q CA 2.058 57.618 55.803 -0.405 0.000 0.840 254 Q CB -0.323 28.090 28.738 -0.541 0.000 0.898 254 Q HN 0.700 nan 8.270 nan 0.000 0.424 255 D N 0.552 120.735 120.400 -0.362 0.000 2.123 255 D HA -0.188 4.448 4.640 -0.008 0.000 0.196 255 D C 1.228 177.461 176.300 -0.113 0.000 0.992 255 D CA 1.411 55.257 54.000 -0.256 0.000 0.833 255 D CB 0.026 40.695 40.800 -0.219 0.000 0.954 255 D HN 0.133 nan 8.370 nan 0.000 0.455 256 D N -0.599 119.773 120.400 -0.047 0.000 2.097 256 D HA -0.109 4.527 4.640 -0.008 0.000 0.197 256 D C 2.327 178.614 176.300 -0.021 0.000 0.984 256 D CA 0.722 54.741 54.000 0.031 0.000 0.826 256 D CB -0.484 40.404 40.800 0.147 0.000 0.973 256 D HN 0.146 nan 8.370 nan 0.000 0.460 257 V N 1.009 120.874 119.914 -0.082 0.000 2.287 257 V HA -0.270 3.845 4.120 -0.008 0.000 0.248 257 V C 2.520 178.577 176.094 -0.062 0.000 1.053 257 V CA 1.517 63.769 62.300 -0.080 0.000 1.027 257 V CB -0.452 31.176 31.823 -0.325 0.000 0.646 257 V HN 0.225 nan 8.190 nan 0.000 0.447 258 M N -0.380 119.149 119.600 -0.119 0.000 2.213 258 M HA -0.224 4.252 4.480 -0.008 0.000 0.263 258 M C 1.994 178.257 176.300 -0.063 0.000 1.062 258 M CA 2.139 57.389 55.300 -0.084 0.000 1.105 258 M CB -0.636 31.891 32.600 -0.122 0.000 1.385 258 M HN 0.371 nan 8.290 nan 0.000 0.417 259 D N -0.487 119.871 120.400 -0.070 0.000 2.149 259 D HA -0.187 4.448 4.640 -0.008 0.000 0.198 259 D C 2.042 178.282 176.300 -0.100 0.000 0.990 259 D CA 1.159 55.125 54.000 -0.056 0.000 0.839 259 D CB 0.117 40.903 40.800 -0.023 0.000 0.948 259 D HN 0.417 nan 8.370 nan 0.000 0.460 260 C N -1.280 117.904 119.300 -0.193 0.000 2.527 260 C HA 0.183 4.639 4.460 -0.008 0.000 0.280 260 C C 1.722 176.393 174.990 -0.531 0.000 1.353 260 C CA -0.045 58.723 59.018 -0.416 0.000 1.749 260 C CB -1.147 26.213 27.740 -0.634 0.000 2.088 260 C HN 0.290 nan 8.230 nan 0.000 0.508 261 F N 0.538 120.490 119.950 0.003 0.000 2.724 261 F HA 0.291 4.810 4.527 -0.013 0.000 0.306 261 F C 1.129 176.908 175.800 -0.035 0.000 1.100 261 F CA 0.115 58.106 58.000 -0.014 0.000 1.255 261 F CB -0.563 38.421 39.000 -0.027 0.000 1.072 261 F HN -0.079 nan 8.300 nan 0.000 0.589 262 T N 3.391 118.000 114.554 0.090 0.000 2.771 262 T HA 0.299 4.645 4.350 -0.008 0.000 0.291 262 T C -2.446 172.266 174.700 0.021 0.000 0.954 262 T CA -1.335 60.787 62.100 0.037 0.000 1.045 262 T CB 1.175 70.038 68.868 -0.009 0.000 0.917 262 T HN -0.270 nan 8.240 nan 0.000 0.484 263 P HA 0.141 nan 4.420 nan 0.000 0.268 263 P C -1.912 175.389 177.300 0.001 0.000 1.204 263 P CA -1.270 61.837 63.100 0.012 0.000 0.768 263 P CB 0.254 31.961 31.700 0.011 0.000 0.842 264 P HA -0.245 nan 4.420 nan 0.000 0.216 264 P C 1.176 178.474 177.300 -0.003 0.000 1.157 264 P CA 1.578 64.676 63.100 -0.004 0.000 0.880 264 P CB -0.025 31.672 31.700 -0.005 0.000 0.791 265 E N -0.973 119.225 120.200 -0.002 0.000 2.136 265 E HA -0.239 4.106 4.350 -0.008 0.000 0.202 265 E C 2.117 178.716 176.600 -0.002 0.000 1.019 265 E CA 1.488 57.887 56.400 -0.002 0.000 0.819 265 E CB -0.584 29.115 29.700 -0.002 0.000 0.739 265 E HN 0.223 nan 8.360 nan 0.000 0.458 266 R N -0.589 119.909 120.500 -0.004 0.000 2.128 266 R HA 0.079 4.415 4.340 -0.008 0.000 0.211 266 R C 2.104 178.397 176.300 -0.011 0.000 1.067 266 R CA 0.258 56.354 56.100 -0.008 0.000 1.010 266 R CB -0.136 30.158 30.300 -0.010 0.000 0.922 266 R HN 0.173 nan 8.270 nan 0.000 0.457 267 L N -0.031 121.185 121.223 -0.011 0.000 2.141 267 L HA 0.129 4.465 4.340 -0.008 0.000 0.209 267 L C 1.238 178.105 176.870 -0.006 0.000 1.094 267 L CA 2.252 57.084 54.840 -0.015 0.000 0.763 267 L CB -0.134 41.915 42.059 -0.016 0.000 0.908 267 L HN 0.519 nan 8.230 nan 0.000 0.437 268 G N -0.926 107.874 108.800 0.000 0.000 2.176 268 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.253 268 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.253 268 G C 0.304 175.213 174.900 0.016 0.000 0.979 268 G CA 0.472 45.577 45.100 0.008 0.000 0.641 268 G HN 0.621 nan 8.290 nan 0.000 0.530 269 K N -1.176 119.232 120.400 0.013 0.000 2.568 269 K HA 0.711 5.027 4.320 -0.008 0.000 0.273 269 K C -1.090 175.517 176.600 0.011 0.000 0.951 269 K CA -1.063 55.237 56.287 0.021 0.000 0.854 269 K CB 2.074 34.595 32.500 0.035 0.000 1.424 269 K HN 0.251 nan 8.250 nan 0.000 0.427 270 V N 1.637 121.558 119.914 0.012 0.000 2.432 270 V HA 0.356 4.471 4.120 -0.008 0.000 0.275 270 V C 0.744 176.841 176.094 0.004 0.000 1.043 270 V CA -0.123 62.178 62.300 0.002 0.000 0.925 270 V CB 1.211 33.033 31.823 -0.001 0.000 0.985 270 V HN 0.880 nan 8.190 nan 0.000 0.466 271 G N 2.820 111.614 108.800 -0.010 0.000 2.441 271 G HA2 0.381 4.336 3.960 -0.008 0.000 0.243 271 G HA3 0.381 4.336 3.960 -0.008 0.000 0.243 271 G C 0.743 175.636 174.900 -0.013 0.000 1.281 271 G CA 0.484 45.577 45.100 -0.012 0.000 0.854 271 G HN 0.918 nan 8.290 nan 0.000 0.560 272 T N -1.606 112.949 114.554 0.001 0.000 3.058 272 T HA 0.130 4.476 4.350 -0.008 0.000 0.278 272 T C 1.040 175.731 174.700 -0.015 0.000 0.974 272 T CA 0.190 62.286 62.100 -0.006 0.000 0.893 272 T CB 0.412 69.294 68.868 0.023 0.000 1.138 272 T HN 0.294 nan 8.240 nan 0.000 0.529 273 D N 2.326 122.732 120.400 0.009 0.000 2.116 273 D HA -0.049 4.587 4.640 -0.008 0.000 0.193 273 D C 1.869 178.146 176.300 -0.039 0.000 0.998 273 D CA 1.150 55.176 54.000 0.043 0.000 0.836 273 D CB -0.206 40.658 40.800 0.107 0.000 0.951 273 D HN 0.440 nan 8.370 nan 0.000 0.449 274 I N 0.392 120.898 120.570 -0.106 0.000 2.179 274 I HA -0.292 3.873 4.170 -0.008 0.000 0.242 274 I C 2.317 178.132 176.117 -0.503 0.000 1.088 274 I CA 1.106 62.189 61.300 -0.362 0.000 1.357 274 I CB -0.225 37.638 38.000 -0.228 0.000 1.051 274 I HN -0.076 nan 8.210 nan 0.000 0.409 275 Q N 0.569 120.211 119.800 -0.265 0.000 2.124 275 Q HA -0.197 4.139 4.340 -0.008 0.000 0.202 275 Q C 1.375 177.268 176.000 -0.178 0.000 0.977 275 Q CA 1.340 57.018 55.803 -0.208 0.000 0.850 275 Q CB -0.182 28.488 28.738 -0.114 0.000 0.901 275 Q HN 0.408 nan 8.270 nan 0.000 0.429 276 D N -0.708 119.615 120.400 -0.128 0.000 2.349 276 D HA 0.197 4.832 4.640 -0.008 0.000 0.224 276 D C 0.024 176.296 176.300 -0.047 0.000 1.029 276 D CA 0.714 54.682 54.000 -0.053 0.000 0.879 276 D CB 0.086 40.894 40.800 0.013 0.000 0.906 276 D HN 0.222 nan 8.370 nan 0.000 0.528 277 A N 0.536 123.240 122.820 -0.193 0.000 2.783 277 A HA -0.247 4.069 4.320 -0.008 0.000 0.292 277 A C 0.454 178.311 177.584 0.456 0.000 1.495 277 A CA 0.635 52.652 52.037 -0.034 0.000 0.787 277 A CB -1.584 17.466 19.000 0.084 0.000 1.017 277 A HN 0.032 nan 8.150 nan 0.000 0.516 278 K N -0.702 119.904 120.400 0.344 0.000 2.258 278 K HA 0.224 4.540 4.320 -0.008 0.000 0.264 278 K C 0.619 177.472 176.600 0.421 0.000 1.007 278 K CA -0.062 56.429 56.287 0.340 0.000 0.941 278 K CB 0.771 33.404 32.500 0.221 0.000 0.966 278 K HN 0.775 nan 8.250 nan 0.000 0.480 279 C N 3.988 123.301 119.300 0.021 0.000 2.756 279 C HA 0.128 4.584 4.460 -0.008 0.000 0.504 279 C C 0.919 175.956 174.990 0.078 0.000 1.028 279 C CA -0.385 58.378 59.018 -0.424 0.000 1.167 279 C CB -2.388 24.935 27.740 -0.694 0.000 1.444 279 C HN 0.677 nan 8.230 nan 0.000 0.577 280 S N 2.731 118.548 115.700 0.195 0.000 2.645 280 S HA 0.243 4.709 4.470 -0.008 0.000 0.266 280 S C 0.641 175.151 174.600 -0.150 0.000 1.258 280 S CA -0.550 57.775 58.200 0.207 0.000 0.990 280 S CB 0.429 63.762 63.200 0.223 0.000 0.967 280 S HN 0.880 nan 8.310 nan 0.000 0.556 281 W N 1.340 122.321 121.300 -0.533 0.000 2.358 281 W HA -0.056 4.599 4.660 -0.009 0.000 0.303 281 W C 1.627 177.850 176.519 -0.493 0.000 1.208 281 W CA 1.269 58.071 57.345 -0.906 0.000 1.274 281 W CB -0.524 28.564 29.460 -0.619 0.000 1.138 281 W HN 0.682 nan 8.180 nan 0.000 0.515 282 L N 0.375 121.450 121.223 -0.245 0.000 2.017 282 L HA -0.210 4.125 4.340 -0.008 0.000 0.208 282 L C 2.789 179.282 176.870 -0.628 0.000 1.073 282 L CA 1.536 56.034 54.840 -0.571 0.000 0.745 282 L CB -1.577 40.069 42.059 -0.687 0.000 0.894 282 L HN 0.082 nan 8.230 nan 0.000 0.432 283 A N 0.334 122.995 122.820 -0.265 0.000 1.851 283 A HA -0.216 4.099 4.320 -0.008 0.000 0.216 283 A C 2.365 179.837 177.584 -0.188 0.000 1.195 283 A CA 2.500 54.496 52.037 -0.068 0.000 0.622 283 A CB -1.172 17.979 19.000 0.252 0.000 0.831 283 A HN 0.330 nan 8.150 nan 0.000 0.444 284 V N -2.487 117.292 119.914 -0.225 0.000 2.343 284 V HA -0.190 3.926 4.120 -0.008 0.000 0.247 284 V C 2.181 178.039 176.094 -0.394 0.000 1.051 284 V CA 2.827 64.979 62.300 -0.246 0.000 1.036 284 V CB -1.869 29.796 31.823 -0.264 0.000 0.654 284 V HN 0.450 nan 8.190 nan 0.000 0.451 285 T N 0.617 114.779 114.554 -0.652 0.000 2.708 285 T HA -0.103 4.243 4.350 -0.008 0.000 0.266 285 T C 1.524 175.965 174.700 -0.432 0.000 1.037 285 T CA 2.106 63.789 62.100 -0.694 0.000 1.146 285 T CB -0.514 67.596 68.868 -1.263 0.000 0.865 285 T HN 0.627 nan 8.240 nan 0.000 0.435 286 F N 1.940 121.586 119.950 -0.508 0.000 2.046 286 F HA -0.069 4.454 4.527 -0.006 0.000 0.297 286 F C 1.979 177.568 175.800 -0.351 0.000 1.123 286 F CA 1.258 59.050 58.000 -0.347 0.000 1.199 286 F CB -0.619 38.239 39.000 -0.236 0.000 0.972 286 F HN 0.018 nan 8.300 nan 0.000 0.474 287 L N 0.227 121.211 121.223 -0.398 0.000 2.081 287 L HA -0.260 4.076 4.340 -0.008 0.000 0.212 287 L C 2.776 179.406 176.870 -0.400 0.000 1.080 287 L CA 1.278 55.822 54.840 -0.493 0.000 0.754 287 L CB -1.225 40.594 42.059 -0.400 0.000 0.893 287 L HN 0.343 nan 8.230 nan 0.000 0.433 288 A N 0.692 123.320 122.820 -0.319 0.000 2.015 288 A HA -0.191 4.125 4.320 -0.008 0.000 0.219 288 A C 2.214 179.646 177.584 -0.254 0.000 1.163 288 A CA 1.834 53.726 52.037 -0.241 0.000 0.646 288 A CB -0.278 18.598 19.000 -0.207 0.000 0.806 288 A HN 0.587 nan 8.150 nan 0.000 0.448 289 K N -1.421 118.780 120.400 -0.332 0.000 2.360 289 K HA 0.552 4.867 4.320 -0.008 0.000 0.196 289 K C 0.672 177.053 176.600 -0.364 0.000 1.049 289 K CA 0.433 56.545 56.287 -0.292 0.000 1.049 289 K CB 0.027 32.382 32.500 -0.241 0.000 0.881 289 K HN 0.224 nan 8.250 nan 0.000 0.542 290 A N 2.073 124.544 122.820 -0.581 0.000 2.366 290 A HA 0.316 4.631 4.320 -0.008 0.000 0.249 290 A C 0.369 177.749 177.584 -0.341 0.000 1.084 290 A CA -0.206 51.453 52.037 -0.630 0.000 0.794 290 A CB 0.389 18.668 19.000 -1.202 0.000 1.034 290 A HN 0.492 nan 8.150 nan 0.000 0.491 291 S N 0.831 116.391 115.700 -0.232 0.000 2.624 291 S HA 0.232 4.697 4.470 -0.008 0.000 0.263 291 S C 1.047 175.582 174.600 -0.108 0.000 1.287 291 S CA 0.137 58.259 58.200 -0.131 0.000 0.990 291 S CB 0.992 64.145 63.200 -0.077 0.000 0.950 291 S HN 0.661 nan 8.310 nan 0.000 0.561 292 S N 0.904 116.564 115.700 -0.067 0.000 2.419 292 S HA -0.037 4.428 4.470 -0.008 0.000 0.233 292 S C 2.144 176.737 174.600 -0.011 0.000 1.016 292 S CA 0.993 59.169 58.200 -0.040 0.000 0.974 292 S CB -0.951 62.233 63.200 -0.026 0.000 0.786 292 S HN 0.859 nan 8.310 nan 0.000 0.492 293 A N 1.457 124.274 122.820 -0.005 0.000 1.873 293 A HA -0.141 4.174 4.320 -0.008 0.000 0.215 293 A C 2.084 179.700 177.584 0.053 0.000 1.186 293 A CA 1.242 53.291 52.037 0.021 0.000 0.616 293 A CB -0.613 18.397 19.000 0.016 0.000 0.823 293 A HN 0.507 nan 8.150 nan 0.000 0.442 294 Q N -0.531 119.299 119.800 0.050 0.000 2.124 294 Q HA -0.112 4.224 4.340 -0.008 0.000 0.202 294 Q C 2.082 178.227 176.000 0.242 0.000 0.977 294 Q CA 1.585 57.482 55.803 0.156 0.000 0.850 294 Q CB -0.306 28.466 28.738 0.057 0.000 0.901 294 Q HN 0.487 nan 8.270 nan 0.000 0.429 295 V N 0.607 120.568 119.914 0.079 0.000 2.379 295 V HA -0.239 3.876 4.120 -0.008 0.000 0.245 295 V C 2.197 178.383 176.094 0.154 0.000 1.044 295 V CA 1.650 64.004 62.300 0.089 0.000 1.036 295 V CB -0.832 30.967 31.823 -0.040 0.000 0.664 295 V HN 0.395 nan 8.190 nan 0.000 0.453 296 A N -0.132 122.750 122.820 0.104 0.000 1.865 296 A HA -0.305 4.011 4.320 -0.008 0.000 0.217 296 A C 2.261 179.908 177.584 0.105 0.000 1.191 296 A CA 2.184 54.278 52.037 0.095 0.000 0.623 296 A CB -0.602 18.434 19.000 0.059 0.000 0.826 296 A HN 0.618 nan 8.150 nan 0.000 0.444 297 E N -1.373 118.891 120.200 0.106 0.000 2.118 297 E HA -0.222 4.123 4.350 -0.008 0.000 0.195 297 E C 1.748 178.385 176.600 0.062 0.000 0.992 297 E CA 1.401 57.845 56.400 0.073 0.000 0.804 297 E CB -0.290 29.454 29.700 0.072 0.000 0.741 297 E HN 0.608 nan 8.360 nan 0.000 0.458 298 F N 1.508 121.434 119.950 -0.040 0.000 2.095 298 F HA -0.166 4.357 4.527 -0.007 0.000 0.298 298 F C 1.992 177.712 175.800 -0.133 0.000 1.104 298 F CA 1.726 59.630 58.000 -0.160 0.000 1.232 298 F CB -0.013 38.900 39.000 -0.144 0.000 0.987 298 F HN -0.128 nan 8.300 nan 0.000 0.475 299 K N -0.029 120.455 120.400 0.140 0.000 2.152 299 K HA -0.105 4.210 4.320 -0.008 0.000 0.206 299 K C 1.904 178.543 176.600 0.065 0.000 1.048 299 K CA 1.089 57.469 56.287 0.155 0.000 0.933 299 K CB -0.402 32.243 32.500 0.242 0.000 0.721 299 K HN 0.363 nan 8.250 nan 0.000 0.447 300 A N 0.610 123.437 122.820 0.012 0.000 2.251 300 A HA 0.053 4.368 4.320 -0.008 0.000 0.209 300 A C 1.164 178.712 177.584 -0.061 0.000 1.187 300 A CA 0.447 52.478 52.037 -0.009 0.000 0.823 300 A CB 0.096 19.097 19.000 0.001 0.000 0.846 300 A HN 0.194 nan 8.150 nan 0.000 0.486 301 N N -2.294 116.328 118.700 -0.131 0.000 2.266 301 N HA 0.091 4.826 4.740 -0.008 0.000 0.217 301 N C -0.632 174.738 175.510 -0.233 0.000 1.211 301 N CA -0.051 52.894 53.050 -0.175 0.000 0.881 301 N CB 0.309 38.679 38.487 -0.195 0.000 1.153 301 N HN 0.436 nan 8.380 nan 0.000 0.489 302 Y N 1.666 121.650 120.300 -0.527 0.000 2.346 302 Y HA 0.369 4.913 4.550 -0.011 0.000 0.330 302 Y C 1.409 177.172 175.900 -0.227 0.000 1.178 302 Y CA 1.078 58.836 58.100 -0.571 0.000 1.331 302 Y CB 0.629 38.398 38.460 -1.151 0.000 1.253 302 Y HN 0.360 nan 8.280 nan 0.000 0.529 303 G N 2.845 111.288 108.800 -0.594 0.000 2.182 303 G HA2 -0.220 3.736 3.960 -0.008 0.000 0.248 303 G HA3 -0.220 3.736 3.960 -0.008 0.000 0.248 303 G C -0.232 174.549 174.900 -0.199 0.000 1.042 303 G CA 0.325 45.224 45.100 -0.335 0.000 0.775 303 G HN 0.844 nan 8.290 nan 0.000 0.501 304 S N -1.346 114.226 115.700 -0.214 0.000 2.521 304 S HA 0.685 5.151 4.470 -0.008 0.000 0.295 304 S C 1.431 175.954 174.600 -0.129 0.000 1.098 304 S CA 0.649 58.767 58.200 -0.138 0.000 0.999 304 S CB 1.452 64.582 63.200 -0.117 0.000 1.034 304 S HN 1.250 nan 8.310 nan 0.000 0.483 305 G N 1.856 110.603 108.800 -0.089 0.000 2.572 305 G HA2 -0.012 3.943 3.960 -0.008 0.000 0.216 305 G HA3 -0.012 3.943 3.960 -0.008 0.000 0.216 305 G C 0.421 175.279 174.900 -0.069 0.000 1.133 305 G CA 0.039 45.095 45.100 -0.073 0.000 0.791 305 G HN 0.754 nan 8.290 nan 0.000 0.538 306 D N 0.861 121.220 120.400 -0.069 0.000 2.502 306 D HA 0.054 4.689 4.640 -0.008 0.000 0.249 306 D C 1.568 177.826 176.300 -0.069 0.000 1.188 306 D CA 0.128 54.092 54.000 -0.061 0.000 0.890 306 D CB 0.785 41.550 40.800 -0.059 0.000 1.140 306 D HN 0.013 nan 8.370 nan 0.000 0.505 307 S N 3.544 119.210 115.700 -0.057 0.000 2.380 307 S HA -0.279 4.186 4.470 -0.008 0.000 0.229 307 S C 1.658 176.221 174.600 -0.062 0.000 1.043 307 S CA 1.826 59.992 58.200 -0.057 0.000 1.038 307 S CB -0.145 63.029 63.200 -0.043 0.000 0.872 307 S HN 0.800 nan 8.310 nan 0.000 0.456 308 E N 1.155 121.322 120.200 -0.056 0.000 2.072 308 E HA -0.112 4.233 4.350 -0.008 0.000 0.190 308 E C 1.906 178.461 176.600 -0.075 0.000 0.982 308 E CA 0.867 57.234 56.400 -0.056 0.000 0.803 308 E CB -0.301 29.373 29.700 -0.044 0.000 0.755 308 E HN 0.366 nan 8.360 nan 0.000 0.453 309 K N 0.833 121.183 120.400 -0.084 0.000 2.063 309 K HA -0.107 4.209 4.320 -0.008 0.000 0.208 309 K C 2.262 178.775 176.600 -0.145 0.000 1.048 309 K CA 1.472 57.694 56.287 -0.109 0.000 0.928 309 K CB -0.135 32.299 32.500 -0.109 0.000 0.713 309 K HN 0.012 nan 8.250 nan 0.000 0.442 310 V N 1.253 121.084 119.914 -0.138 0.000 2.343 310 V HA -0.261 3.855 4.120 -0.008 0.000 0.247 310 V C 2.306 178.308 176.094 -0.152 0.000 1.051 310 V CA 2.051 64.255 62.300 -0.160 0.000 1.036 310 V CB -0.601 31.144 31.823 -0.131 0.000 0.654 310 V HN 0.374 nan 8.190 nan 0.000 0.451 311 A N -0.719 122.035 122.820 -0.110 0.000 1.972 311 A HA -0.203 4.112 4.320 -0.008 0.000 0.219 311 A C 2.371 179.896 177.584 -0.097 0.000 1.169 311 A CA 2.340 54.327 52.037 -0.084 0.000 0.635 311 A CB -0.765 18.203 19.000 -0.053 0.000 0.810 311 A HN 0.508 nan 8.150 nan 0.000 0.446 312 T N -0.505 113.978 114.554 -0.119 0.000 2.812 312 T HA -0.083 4.262 4.350 -0.008 0.000 0.264 312 T C 1.899 176.476 174.700 -0.205 0.000 1.042 312 T CA 1.434 63.459 62.100 -0.124 0.000 1.140 312 T CB -0.343 68.460 68.868 -0.109 0.000 0.870 312 T HN 0.158 nan 8.240 nan 0.000 0.445 313 V N 1.437 121.171 119.914 -0.301 0.000 2.287 313 V HA -0.205 3.911 4.120 -0.008 0.000 0.248 313 V C 2.595 178.287 176.094 -0.671 0.000 1.053 313 V CA 1.862 63.842 62.300 -0.533 0.000 1.027 313 V CB -0.565 30.946 31.823 -0.519 0.000 0.646 313 V HN 0.310 nan 8.190 nan 0.000 0.447 314 R N -0.231 120.036 120.500 -0.388 0.000 2.105 314 R HA -0.171 4.165 4.340 -0.008 0.000 0.239 314 R C 2.568 178.895 176.300 0.046 0.000 1.135 314 R CA 1.587 57.589 56.100 -0.163 0.000 0.967 314 R CB -0.303 29.963 30.300 -0.056 0.000 0.861 314 R HN 0.344 nan 8.270 nan 0.000 0.442 315 R N 0.430 120.916 120.500 -0.023 0.000 2.073 315 R HA -0.059 4.276 4.340 -0.008 0.000 0.229 315 R C 2.155 178.482 176.300 0.044 0.000 1.120 315 R CA 1.191 57.315 56.100 0.040 0.000 0.967 315 R CB -0.308 29.997 30.300 0.008 0.000 0.862 315 R HN 0.304 nan 8.270 nan 0.000 0.436 316 L N 0.281 121.462 121.223 -0.070 0.000 2.127 316 L HA -0.238 4.097 4.340 -0.008 0.000 0.211 316 L C 2.331 179.274 176.870 0.122 0.000 1.089 316 L CA 1.254 56.070 54.840 -0.040 0.000 0.757 316 L CB -0.542 41.333 42.059 -0.308 0.000 0.899 316 L HN 0.189 nan 8.230 nan 0.000 0.434 317 Y N 0.690 120.976 120.300 -0.023 0.000 2.163 317 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 317 Y C 2.604 178.623 175.900 0.198 0.000 1.136 317 Y CA 1.150 59.322 58.100 0.120 0.000 1.147 317 Y CB -0.828 37.770 38.460 0.229 0.000 0.987 317 Y HN 0.403 nan 8.280 nan 0.000 0.509 318 E N -0.205 120.202 120.200 0.345 0.000 2.482 318 E HA -0.091 4.255 4.350 -0.008 0.000 0.196 318 E C 1.113 177.783 176.600 0.118 0.000 1.047 318 E CA 0.827 57.318 56.400 0.151 0.000 0.869 318 E CB -0.245 29.481 29.700 0.044 0.000 0.836 318 E HN 0.561 nan 8.360 nan 0.000 0.520 319 E N 0.626 120.919 120.200 0.155 0.000 2.452 319 E HA 0.116 4.461 4.350 -0.008 0.000 0.197 319 E C 1.299 177.981 176.600 0.136 0.000 1.022 319 E CA 0.368 56.840 56.400 0.121 0.000 0.890 319 E CB 0.492 30.260 29.700 0.113 0.000 0.918 319 E HN 0.295 nan 8.360 nan 0.000 0.496 320 A N 1.545 124.485 122.820 0.200 0.000 2.379 320 A HA 0.057 4.372 4.320 -0.008 0.000 0.236 320 A C 0.086 177.737 177.584 0.112 0.000 1.272 320 A CA -0.110 52.027 52.037 0.165 0.000 0.886 320 A CB -0.043 19.131 19.000 0.290 0.000 0.962 320 A HN 0.145 nan 8.150 nan 0.000 0.504 321 D N -0.584 119.880 120.400 0.106 0.000 2.904 321 D HA -0.151 4.484 4.640 -0.008 0.000 0.231 321 D C 0.498 176.861 176.300 0.104 0.000 1.185 321 D CA 0.260 54.309 54.000 0.082 0.000 0.783 321 D CB -0.893 39.941 40.800 0.057 0.000 0.961 321 D HN 0.239 nan 8.370 nan 0.000 0.409 322 L N 1.045 122.348 121.223 0.134 0.000 2.418 322 L HA -0.068 4.268 4.340 -0.008 0.000 0.218 322 L C 2.434 179.469 176.870 0.275 0.000 1.125 322 L CA 1.785 56.731 54.840 0.178 0.000 0.835 322 L CB -0.662 41.494 42.059 0.162 0.000 0.953 322 L HN 0.651 nan 8.230 nan 0.000 0.454 323 Q N -0.906 118.989 119.800 0.157 0.000 2.187 323 Q HA -0.058 4.278 4.340 -0.008 0.000 0.199 323 Q C 1.952 178.072 176.000 0.200 0.000 0.957 323 Q CA 1.502 57.399 55.803 0.157 0.000 0.857 323 Q CB -0.496 28.248 28.738 0.011 0.000 0.929 323 Q HN 0.269 nan 8.270 nan 0.000 0.453 324 G N 1.071 109.958 108.800 0.145 0.000 2.408 324 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.217 324 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.217 324 G C 0.990 175.992 174.900 0.169 0.000 1.150 324 G CA 0.926 46.100 45.100 0.124 0.000 0.776 324 G HN 0.335 nan 8.290 nan 0.000 0.542 325 D N -0.508 120.031 120.400 0.233 0.000 2.144 325 D HA -0.102 4.533 4.640 -0.008 0.000 0.200 325 D C 1.912 178.473 176.300 0.434 0.000 0.978 325 D CA 0.650 54.834 54.000 0.307 0.000 0.833 325 D CB -0.293 40.683 40.800 0.294 0.000 0.961 325 D HN 0.362 nan 8.370 nan 0.000 0.470 326 Y N 1.859 122.371 120.300 0.353 0.000 2.145 326 Y HA -0.217 4.329 4.550 -0.007 0.000 0.286 326 Y C 2.238 178.222 175.900 0.141 0.000 1.145 326 Y CA 1.071 59.250 58.100 0.132 0.000 1.148 326 Y CB -0.433 38.022 38.460 -0.007 0.000 0.981 326 Y HN -0.224 nan 8.280 nan 0.000 0.507 327 V N 0.403 120.344 119.914 0.043 0.000 2.407 327 V HA -0.330 3.786 4.120 -0.008 0.000 0.248 327 V C 2.629 178.698 176.094 -0.042 0.000 1.055 327 V CA 1.788 64.063 62.300 -0.042 0.000 1.049 327 V CB -1.548 30.306 31.823 0.052 0.000 0.662 327 V HN 0.570 nan 8.190 nan 0.000 0.455 328 A N -0.965 121.880 122.820 0.042 0.000 1.930 328 A HA -0.224 4.092 4.320 -0.008 0.000 0.217 328 A C 2.148 179.765 177.584 0.056 0.000 1.175 328 A CA 1.827 53.896 52.037 0.054 0.000 0.627 328 A CB -0.681 18.376 19.000 0.094 0.000 0.815 328 A HN 0.625 nan 8.150 nan 0.000 0.443 329 Y N 0.679 120.953 120.300 -0.042 0.000 2.114 329 Y HA -0.211 4.335 4.550 -0.007 0.000 0.284 329 Y C 2.284 178.116 175.900 -0.114 0.000 1.143 329 Y CA 2.229 60.303 58.100 -0.044 0.000 1.135 329 Y CB -0.621 37.820 38.460 -0.032 0.000 0.980 329 Y HN 0.494 nan 8.280 nan 0.000 0.499 330 E N 0.017 119.993 120.200 -0.372 0.000 2.130 330 E HA -0.272 4.073 4.350 -0.008 0.000 0.196 330 E C 2.191 178.657 176.600 -0.223 0.000 0.998 330 E CA 1.359 57.540 56.400 -0.365 0.000 0.806 330 E CB -0.368 29.128 29.700 -0.339 0.000 0.738 330 E HN 0.590 nan 8.360 nan 0.000 0.459 331 A N 0.928 123.664 122.820 -0.139 0.000 1.898 331 A HA -0.012 4.303 4.320 -0.008 0.000 0.216 331 A C 2.383 179.887 177.584 -0.134 0.000 1.181 331 A CA 1.576 53.569 52.037 -0.073 0.000 0.620 331 A CB -0.707 18.272 19.000 -0.036 0.000 0.819 331 A HN 0.416 nan 8.150 nan 0.000 0.442 332 A N -0.433 122.290 122.820 -0.162 0.000 1.877 332 A HA -0.022 4.293 4.320 -0.008 0.000 0.216 332 A C 2.241 179.671 177.584 -0.256 0.000 1.186 332 A CA 1.866 53.805 52.037 -0.163 0.000 0.620 332 A CB -1.012 17.928 19.000 -0.099 0.000 0.822 332 A HN 0.377 nan 8.150 nan 0.000 0.443 333 V N -0.071 119.600 119.914 -0.406 0.000 2.295 333 V HA -0.265 3.850 4.120 -0.008 0.000 0.246 333 V C 3.087 178.893 176.094 -0.481 0.000 1.049 333 V CA 2.003 64.015 62.300 -0.479 0.000 1.024 333 V CB -1.335 30.087 31.823 -0.668 0.000 0.648 333 V HN 0.630 nan 8.190 nan 0.000 0.447 334 A N -0.634 121.967 122.820 -0.366 0.000 1.917 334 A HA -0.310 4.005 4.320 -0.008 0.000 0.219 334 A C 2.332 179.689 177.584 -0.377 0.000 1.182 334 A CA 2.193 54.030 52.037 -0.334 0.000 0.633 334 A CB -0.544 18.367 19.000 -0.147 0.000 0.819 334 A HN 0.608 nan 8.150 nan 0.000 0.448 335 E N -0.173 119.863 120.200 -0.274 0.000 2.051 335 E HA -0.246 4.100 4.350 -0.008 0.000 0.192 335 E C 2.210 178.653 176.600 -0.262 0.000 0.991 335 E CA 1.595 57.858 56.400 -0.228 0.000 0.799 335 E CB -0.221 29.383 29.700 -0.160 0.000 0.748 335 E HN 0.816 nan 8.360 nan 0.000 0.449 336 Q N 0.082 119.714 119.800 -0.280 0.000 2.084 336 Q HA -0.129 4.206 4.340 -0.008 0.000 0.202 336 Q C 2.435 178.225 176.000 -0.349 0.000 0.978 336 Q CA 1.560 57.202 55.803 -0.268 0.000 0.844 336 Q CB -0.119 28.473 28.738 -0.243 0.000 0.898 336 Q HN 0.169 nan 8.270 nan 0.000 0.426 337 V N 1.307 120.909 119.914 -0.519 0.000 2.255 337 V HA -0.300 3.816 4.120 -0.008 0.000 0.247 337 V C 2.217 177.991 176.094 -0.533 0.000 1.051 337 V CA 2.024 63.916 62.300 -0.680 0.000 1.018 337 V CB -0.502 30.541 31.823 -1.300 0.000 0.641 337 V HN 0.229 nan 8.190 nan 0.000 0.445 338 K N 0.253 120.366 120.400 -0.479 0.000 2.015 338 K HA -0.227 4.088 4.320 -0.008 0.000 0.216 338 K C 2.108 178.562 176.600 -0.244 0.000 1.052 338 K CA 2.041 58.130 56.287 -0.330 0.000 0.937 338 K CB -0.422 31.922 32.500 -0.259 0.000 0.719 338 K HN 0.588 nan 8.250 nan 0.000 0.446 339 E N -0.082 119.987 120.200 -0.218 0.000 2.038 339 E HA -0.217 4.128 4.350 -0.008 0.000 0.195 339 E C 2.079 178.584 176.600 -0.160 0.000 1.000 339 E CA 1.589 57.891 56.400 -0.164 0.000 0.803 339 E CB -0.237 29.375 29.700 -0.146 0.000 0.750 339 E HN 0.205 nan 8.360 nan 0.000 0.448 340 L N 0.760 121.869 121.223 -0.190 0.000 2.079 340 L HA -0.221 4.115 4.340 -0.008 0.000 0.210 340 L C 2.479 179.251 176.870 -0.163 0.000 1.081 340 L CA 0.923 55.662 54.840 -0.169 0.000 0.752 340 L CB -0.348 41.593 42.059 -0.196 0.000 0.896 340 L HN 0.203 nan 8.230 nan 0.000 0.433 341 I N -0.702 119.744 120.570 -0.206 0.000 2.394 341 I HA -0.212 3.953 4.170 -0.008 0.000 0.251 341 I C 2.483 178.521 176.117 -0.132 0.000 1.136 341 I CA 0.851 62.038 61.300 -0.188 0.000 1.425 341 I CB -0.182 37.684 38.000 -0.224 0.000 1.079 341 I HN 0.291 nan 8.210 nan 0.000 0.425 342 E N 0.937 121.064 120.200 -0.122 0.000 2.072 342 E HA -0.158 4.187 4.350 -0.008 0.000 0.190 342 E C 2.080 178.640 176.600 -0.067 0.000 0.982 342 E CA 0.896 57.243 56.400 -0.088 0.000 0.803 342 E CB -0.169 29.479 29.700 -0.086 0.000 0.755 342 E HN 0.413 nan 8.360 nan 0.000 0.453 343 K N 0.442 120.800 120.400 -0.070 0.000 2.103 343 K HA -0.153 4.163 4.320 -0.008 0.000 0.207 343 K C 2.161 178.743 176.600 -0.031 0.000 1.048 343 K CA 0.774 57.031 56.287 -0.049 0.000 0.930 343 K CB -0.183 32.285 32.500 -0.053 0.000 0.716 343 K HN -0.003 nan 8.250 nan 0.000 0.444 344 L N 1.215 122.415 121.223 -0.037 0.000 2.109 344 L HA -0.106 4.230 4.340 -0.008 0.000 0.207 344 L C 2.283 179.159 176.870 0.009 0.000 1.086 344 L CA 1.477 56.317 54.840 -0.001 0.000 0.760 344 L CB -0.304 41.740 42.059 -0.025 0.000 0.910 344 L HN 0.021 nan 8.230 nan 0.000 0.437 345 R N -1.078 119.408 120.500 -0.024 0.000 2.096 345 R HA -0.166 4.169 4.340 -0.008 0.000 0.235 345 R C 2.142 178.439 176.300 -0.004 0.000 1.127 345 R CA 1.327 57.417 56.100 -0.017 0.000 0.968 345 R CB -0.235 30.042 30.300 -0.038 0.000 0.861 345 R HN 0.280 nan 8.270 nan 0.000 0.440 346 L N -0.057 121.161 121.223 -0.010 0.000 1.978 346 L HA -0.310 4.026 4.340 -0.008 0.000 0.218 346 L C 2.317 179.189 176.870 0.003 0.000 1.075 346 L CA 1.841 56.677 54.840 -0.007 0.000 0.767 346 L CB -0.872 41.180 42.059 -0.011 0.000 0.890 346 L HN 0.310 nan 8.230 nan 0.000 0.434 347 C N -2.507 116.799 119.300 0.011 0.000 2.865 347 C HA 0.236 4.692 4.460 -0.008 0.000 0.280 347 C C 1.190 176.197 174.990 0.029 0.000 1.255 347 C CA -0.213 58.814 59.018 0.015 0.000 1.705 347 C CB -0.252 27.494 27.740 0.011 0.000 2.080 347 C HN 0.373 nan 8.230 nan 0.000 0.591 348 S N 1.568 117.300 115.700 0.053 0.000 2.112 348 S HA 0.172 4.637 4.470 -0.008 0.000 0.151 348 S C -1.689 172.969 174.600 0.097 0.000 1.723 348 S CA -0.409 57.848 58.200 0.095 0.000 1.263 348 S CB 0.792 64.096 63.200 0.173 0.000 1.194 348 S HN 0.412 nan 8.310 nan 0.000 0.419 349 P HA -0.064 nan 4.420 nan 0.000 0.216 349 P C 1.666 178.989 177.300 0.039 0.000 1.153 349 P CA 1.130 64.248 63.100 0.030 0.000 0.848 349 P CB -0.040 31.670 31.700 0.016 0.000 0.787 350 G N -0.480 108.357 108.800 0.063 0.000 2.418 350 G HA2 -0.277 3.679 3.960 -0.008 0.000 0.217 350 G HA3 -0.277 3.679 3.960 -0.008 0.000 0.217 350 G C 1.398 176.366 174.900 0.113 0.000 1.158 350 G CA 0.366 45.507 45.100 0.069 0.000 0.771 350 G HN 0.182 nan 8.290 nan 0.000 0.545 351 F N 2.467 122.405 119.950 -0.019 0.000 2.163 351 F HA 0.210 4.733 4.527 -0.007 0.000 0.297 351 F C 2.706 178.494 175.800 -0.020 0.000 1.094 351 F CA 0.889 58.877 58.000 -0.020 0.000 1.290 351 F CB -0.436 38.551 39.000 -0.022 0.000 1.017 351 F HN 0.214 nan 8.300 nan 0.000 0.483 352 A N 0.361 123.110 122.820 -0.117 0.000 2.019 352 A HA -0.035 4.281 4.320 -0.008 0.000 0.219 352 A C 2.403 179.871 177.584 -0.193 0.000 1.164 352 A CA 1.685 53.586 52.037 -0.227 0.000 0.644 352 A CB -1.454 17.488 19.000 -0.096 0.000 0.805 352 A HN 0.492 nan 8.150 nan 0.000 0.449 353 A N 0.314 123.068 122.820 -0.109 0.000 1.872 353 A HA -0.052 4.263 4.320 -0.008 0.000 0.214 353 A C 2.513 180.045 177.584 -0.086 0.000 1.187 353 A CA 2.122 54.115 52.037 -0.073 0.000 0.614 353 A CB -0.962 18.020 19.000 -0.030 0.000 0.826 353 A HN 0.996 nan 8.150 nan 0.000 0.442 354 S N -0.368 115.270 115.700 -0.103 0.000 2.402 354 S HA -0.100 4.365 4.470 -0.008 0.000 0.229 354 S C 1.702 176.217 174.600 -0.141 0.000 1.021 354 S CA 1.371 59.517 58.200 -0.090 0.000 0.974 354 S CB -0.777 62.401 63.200 -0.036 0.000 0.800 354 S HN 0.217 nan 8.310 nan 0.000 0.484 355 V N 1.981 121.725 119.914 -0.284 0.000 2.427 355 V HA -0.122 3.993 4.120 -0.008 0.000 0.248 355 V C 2.777 178.824 176.094 -0.079 0.000 1.051 355 V CA 2.072 64.221 62.300 -0.253 0.000 1.048 355 V CB -0.817 30.744 31.823 -0.436 0.000 0.666 355 V HN 0.599 nan 8.190 nan 0.000 0.456 356 E N -0.006 120.147 120.200 -0.078 0.000 2.051 356 E HA -0.216 4.129 4.350 -0.008 0.000 0.192 356 E C 2.247 178.891 176.600 0.074 0.000 0.991 356 E CA 1.852 58.259 56.400 0.012 0.000 0.799 356 E CB -0.116 29.570 29.700 -0.023 0.000 0.748 356 E HN 0.584 nan 8.360 nan 0.000 0.449 357 T N 1.346 115.913 114.554 0.021 0.000 2.788 357 T HA -0.164 4.181 4.350 -0.008 0.000 0.268 357 T C 1.709 176.437 174.700 0.047 0.000 1.044 357 T CA 1.089 63.202 62.100 0.023 0.000 1.139 357 T CB -0.231 68.633 68.868 -0.006 0.000 0.867 357 T HN 0.122 nan 8.240 nan 0.000 0.454 358 L N 0.542 121.802 121.223 0.062 0.000 2.056 358 L HA 0.057 4.393 4.340 -0.008 0.000 0.207 358 L C 2.048 179.055 176.870 0.227 0.000 1.078 358 L CA 1.570 56.476 54.840 0.109 0.000 0.749 358 L CB -0.839 41.285 42.059 0.109 0.000 0.901 358 L HN 0.513 nan 8.230 nan 0.000 0.433 359 W N 0.140 121.456 121.300 0.027 0.000 2.465 359 W HA -0.067 4.588 4.660 -0.008 0.000 0.268 359 W C 1.697 178.261 176.519 0.075 0.000 1.242 359 W CA 0.806 58.169 57.345 0.031 0.000 1.248 359 W CB -0.122 29.290 29.460 -0.080 0.000 1.118 359 W HN 0.372 nan 8.180 nan 0.000 0.587 360 G N 0.829 109.633 108.800 0.006 0.000 2.484 360 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.218 360 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.218 360 G C 1.476 176.336 174.900 -0.068 0.000 1.130 360 G CA 0.423 45.479 45.100 -0.073 0.000 0.784 360 G HN 0.226 nan 8.290 nan 0.000 0.543 361 K N -0.128 120.262 120.400 -0.017 0.000 2.393 361 K HA 0.112 4.428 4.320 -0.008 0.000 0.193 361 K C 1.851 178.476 176.600 0.042 0.000 1.026 361 K CA 0.708 57.001 56.287 0.010 0.000 1.064 361 K CB 0.429 32.943 32.500 0.025 0.000 0.833 361 K HN 0.188 nan 8.250 nan 0.000 0.521 362 T N -0.553 113.998 114.554 -0.005 0.000 3.087 362 T HA -0.033 4.312 4.350 -0.008 0.000 0.237 362 T C -0.022 174.629 174.700 -0.081 0.000 0.990 362 T CA -0.151 61.994 62.100 0.074 0.000 1.160 362 T CB -0.258 68.759 68.868 0.248 0.000 0.923 362 T HN 0.086 nan 8.240 nan 0.000 0.442 363 Y N 4.054 123.885 120.300 -0.780 0.000 2.804 363 Y HA 0.059 4.605 4.550 -0.007 0.000 0.338 363 Y C 0.717 176.473 175.900 -0.240 0.000 1.252 363 Y CA -0.278 57.369 58.100 -0.755 0.000 1.576 363 Y CB -0.537 37.206 38.460 -1.195 0.000 1.223 363 Y HN 0.196 nan 8.280 nan 0.000 0.536 364 K N 3.200 123.396 120.400 -0.340 0.000 3.069 364 K HA -0.286 4.030 4.320 -0.008 0.000 0.267 364 K C 0.013 176.514 176.600 -0.164 0.000 1.082 364 K CA 0.991 57.094 56.287 -0.307 0.000 0.782 364 K CB -1.022 31.163 32.500 -0.525 0.000 1.230 364 K HN 0.873 nan 8.250 nan 0.000 0.488 365 R N 0.347 120.782 120.500 -0.108 0.000 2.734 365 R HA 0.047 4.382 4.340 -0.008 0.000 0.266 365 R C 0.647 176.893 176.300 -0.091 0.000 1.044 365 R CA -0.124 55.930 56.100 -0.077 0.000 1.128 365 R CB 0.395 30.675 30.300 -0.034 0.000 1.010 365 R HN 0.073 nan 8.270 nan 0.000 0.461 366 Q N 0.896 120.654 119.800 -0.070 0.000 2.350 366 Q HA 0.064 4.400 4.340 -0.008 0.000 0.225 366 Q C -0.145 175.816 176.000 -0.065 0.000 0.878 366 Q CA -0.003 55.759 55.803 -0.069 0.000 0.935 366 Q CB 0.180 28.887 28.738 -0.051 0.000 1.099 366 Q HN 0.482 nan 8.270 nan 0.000 0.527 367 K N 0.000 120.367 120.400 -0.055 0.000 2.780 367 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 367 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 367 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543