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 3efq_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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 P HA -0.056 nan 4.420 nan 0.000 0.216 2 P C 1.559 178.870 177.300 0.017 0.000 1.150 2 P CA 1.492 64.587 63.100 -0.008 0.000 0.837 2 P CB -0.271 31.392 31.700 -0.062 0.000 0.786 3 M N -0.617 118.995 119.600 0.020 0.000 2.202 3 M HA -0.208 4.268 4.480 -0.007 0.000 0.262 3 M C 2.121 178.493 176.300 0.120 0.000 1.063 3 M CA 1.762 57.105 55.300 0.071 0.000 1.097 3 M CB -0.911 31.726 32.600 0.061 0.000 1.382 3 M HN -0.123 nan 8.290 nan 0.000 0.413 4 Q N -0.392 119.463 119.800 0.090 0.000 2.049 4 Q HA -0.177 4.158 4.340 -0.007 0.000 0.198 4 Q C 2.114 178.181 176.000 0.112 0.000 0.971 4 Q CA 2.074 57.930 55.803 0.089 0.000 0.833 4 Q CB -0.231 28.546 28.738 0.065 0.000 0.896 4 Q HN 0.775 nan 8.270 nan 0.000 0.434 5 M N -1.474 118.196 119.600 0.117 0.000 2.175 5 M HA -0.079 4.397 4.480 -0.007 0.000 0.264 5 M C 1.694 178.110 176.300 0.193 0.000 1.063 5 M CA 1.352 56.731 55.300 0.132 0.000 1.119 5 M CB -0.510 32.157 32.600 0.112 0.000 1.377 5 M HN 0.114 nan 8.290 nan 0.000 0.415 6 F N 2.023 121.989 119.950 0.026 0.000 2.095 6 F HA -0.159 4.363 4.527 -0.008 0.000 0.298 6 F C 2.198 178.185 175.800 0.311 0.000 1.104 6 F CA 1.733 59.770 58.000 0.061 0.000 1.232 6 F CB -0.276 38.639 39.000 -0.143 0.000 0.987 6 F HN 0.122 nan 8.300 nan 0.000 0.475 7 M N -0.404 119.326 119.600 0.217 0.000 2.319 7 M HA -0.135 4.341 4.480 -0.007 0.000 0.265 7 M C 2.053 178.416 176.300 0.104 0.000 1.068 7 M CA 1.171 56.552 55.300 0.135 0.000 1.118 7 M CB -1.310 31.340 32.600 0.083 0.000 1.395 7 M HN 0.295 nan 8.290 nan 0.000 0.435 8 Q N -0.357 119.504 119.800 0.100 0.000 2.084 8 Q HA -0.116 4.220 4.340 -0.007 0.000 0.202 8 Q C 2.168 178.190 176.000 0.037 0.000 0.978 8 Q CA 1.405 57.251 55.803 0.070 0.000 0.844 8 Q CB -0.108 28.680 28.738 0.083 0.000 0.898 8 Q HN 0.332 nan 8.270 nan 0.000 0.426 9 V N 0.134 120.070 119.914 0.037 0.000 2.427 9 V HA -0.259 3.857 4.120 -0.007 0.000 0.248 9 V C 1.888 177.848 176.094 -0.224 0.000 1.051 9 V CA 1.639 63.892 62.300 -0.078 0.000 1.048 9 V CB -0.746 30.997 31.823 -0.134 0.000 0.666 9 V HN 0.372 nan 8.190 nan 0.000 0.456 10 Y N 1.750 121.796 120.300 -0.423 0.000 2.114 10 Y HA -0.308 4.238 4.550 -0.007 0.000 0.282 10 Y C 2.372 177.979 175.900 -0.489 0.000 1.165 10 Y CA 2.226 59.779 58.100 -0.913 0.000 1.148 10 Y CB -0.323 37.505 38.460 -1.053 0.000 0.972 10 Y HN 0.322 nan 8.280 nan 0.000 0.504 11 D N -0.009 120.255 120.400 -0.227 0.000 2.117 11 D HA -0.171 4.465 4.640 -0.007 0.000 0.197 11 D C 2.082 178.270 176.300 -0.187 0.000 0.987 11 D CA 1.497 55.379 54.000 -0.197 0.000 0.829 11 D CB -0.342 40.428 40.800 -0.050 0.000 0.961 11 D HN 0.550 nan 8.370 nan 0.000 0.460 12 E N 0.214 120.351 120.200 -0.105 0.000 2.049 12 E HA -0.177 4.169 4.350 -0.007 0.000 0.198 12 E C 2.359 178.987 176.600 0.047 0.000 1.007 12 E CA 0.751 57.164 56.400 0.022 0.000 0.809 12 E CB -0.098 29.657 29.700 0.092 0.000 0.749 12 E HN 0.302 nan 8.360 nan 0.000 0.450 13 I N 0.630 121.101 120.570 -0.165 0.000 2.202 13 I HA -0.298 3.868 4.170 -0.007 0.000 0.242 13 I C 2.819 178.742 176.117 -0.323 0.000 1.091 13 I CA 1.119 62.316 61.300 -0.171 0.000 1.368 13 I CB -0.283 37.422 38.000 -0.491 0.000 1.058 13 I HN 0.157 nan 8.210 nan 0.000 0.410 14 Q N 0.706 120.162 119.800 -0.574 0.000 2.096 14 Q HA -0.287 4.049 4.340 -0.007 0.000 0.204 14 Q C 2.355 178.114 176.000 -0.401 0.000 0.982 14 Q CA 2.084 57.529 55.803 -0.596 0.000 0.850 14 Q CB -0.097 28.223 28.738 -0.697 0.000 0.901 14 Q HN 0.481 nan 8.270 nan 0.000 0.422 15 M N -0.407 119.037 119.600 -0.260 0.000 2.099 15 M HA -0.155 4.321 4.480 -0.007 0.000 0.262 15 M C 1.925 178.120 176.300 -0.175 0.000 1.067 15 M CA 1.542 56.737 55.300 -0.175 0.000 1.124 15 M CB -0.236 32.311 32.600 -0.087 0.000 1.353 15 M HN 0.369 nan 8.290 nan 0.000 0.410 16 F N 1.237 121.036 119.950 -0.251 0.000 2.095 16 F HA -0.235 4.287 4.527 -0.007 0.000 0.298 16 F C 1.568 177.145 175.800 -0.372 0.000 1.104 16 F CA 1.870 59.658 58.000 -0.352 0.000 1.232 16 F CB -0.591 38.099 39.000 -0.515 0.000 0.987 16 F HN 0.137 nan 8.300 nan 0.000 0.475 17 L N -0.256 120.452 121.223 -0.860 0.000 2.072 17 L HA -0.180 4.156 4.340 -0.007 0.000 0.205 17 L C 2.529 178.973 176.870 -0.710 0.000 1.079 17 L CA 1.087 55.326 54.840 -1.003 0.000 0.752 17 L CB -0.728 40.717 42.059 -1.024 0.000 0.906 17 L HN 0.218 nan 8.230 nan 0.000 0.436 18 L N -0.722 120.178 121.223 -0.537 0.000 2.109 18 L HA -0.125 4.211 4.340 -0.007 0.000 0.207 18 L C 2.461 179.181 176.870 -0.251 0.000 1.086 18 L CA 1.040 55.672 54.840 -0.347 0.000 0.760 18 L CB -0.463 41.429 42.059 -0.279 0.000 0.910 18 L HN 0.288 nan 8.230 nan 0.000 0.437 19 E N 0.110 120.154 120.200 -0.260 0.000 2.106 19 E HA -0.249 4.096 4.350 -0.007 0.000 0.192 19 E C 1.972 178.467 176.600 -0.175 0.000 0.984 19 E CA 0.888 57.183 56.400 -0.175 0.000 0.806 19 E CB 0.027 29.644 29.700 -0.137 0.000 0.750 19 E HN 0.457 nan 8.360 nan 0.000 0.458 20 E N 1.072 121.083 120.200 -0.315 0.000 2.077 20 E HA -0.188 4.157 4.350 -0.007 0.000 0.193 20 E C 2.126 178.718 176.600 -0.013 0.000 0.989 20 E CA 0.659 56.923 56.400 -0.226 0.000 0.800 20 E CB 0.043 29.440 29.700 -0.504 0.000 0.746 20 E HN 0.206 nan 8.360 nan 0.000 0.452 21 L N 0.722 121.868 121.223 -0.128 0.000 2.056 21 L HA -0.168 4.168 4.340 -0.007 0.000 0.207 21 L C 2.521 179.445 176.870 0.089 0.000 1.078 21 L CA 1.181 56.008 54.840 -0.022 0.000 0.749 21 L CB -0.340 41.642 42.059 -0.128 0.000 0.901 21 L HN 0.185 nan 8.230 nan 0.000 0.433 22 E N 0.069 120.274 120.200 0.009 0.000 2.058 22 E HA -0.227 4.119 4.350 -0.007 0.000 0.194 22 E C 2.243 178.863 176.600 0.034 0.000 0.997 22 E CA 1.329 57.739 56.400 0.017 0.000 0.801 22 E CB -0.071 29.617 29.700 -0.019 0.000 0.746 22 E HN 0.490 nan 8.360 nan 0.000 0.450 23 L N -0.222 121.018 121.223 0.029 0.000 2.298 23 L HA -0.014 4.322 4.340 -0.007 0.000 0.209 23 L C 2.068 178.951 176.870 0.020 0.000 1.084 23 L CA 0.741 55.591 54.840 0.017 0.000 0.816 23 L CB 0.086 42.145 42.059 -0.000 0.000 0.967 23 L HN -0.076 nan 8.230 nan 0.000 0.460 24 K N -1.247 119.195 120.400 0.070 0.000 2.380 24 K HA 0.198 4.513 4.320 -0.007 0.000 0.198 24 K C 0.683 177.150 176.600 -0.222 0.000 1.070 24 K CA 0.204 56.465 56.287 -0.043 0.000 1.040 24 K CB 0.687 33.169 32.500 -0.031 0.000 0.903 24 K HN 0.074 nan 8.250 nan 0.000 0.549 25 F N 0.601 120.537 119.950 -0.024 0.000 2.729 25 F HA 0.135 4.658 4.527 -0.007 0.000 0.315 25 F C -0.053 175.744 175.800 -0.006 0.000 1.102 25 F CA -0.359 57.635 58.000 -0.010 0.000 1.204 25 F CB 0.729 39.727 39.000 -0.004 0.000 1.052 25 F HN -0.079 nan 8.300 nan 0.000 0.551 26 D N 1.072 121.534 120.400 0.102 0.000 3.012 26 D HA -0.252 4.384 4.640 -0.007 0.000 0.222 26 D C 0.352 176.694 176.300 0.071 0.000 1.167 26 D CA 0.621 54.657 54.000 0.059 0.000 0.854 26 D CB -0.948 39.870 40.800 0.030 0.000 1.107 26 D HN 0.282 nan 8.370 nan 0.000 0.421 27 M N 1.208 120.863 119.600 0.093 0.000 2.217 27 M HA 0.101 4.577 4.480 -0.007 0.000 0.354 27 M C 0.297 176.625 176.300 0.046 0.000 1.225 27 M CA -0.276 55.068 55.300 0.074 0.000 1.137 27 M CB 0.572 33.219 32.600 0.078 0.000 1.576 27 M HN 0.076 nan 8.290 nan 0.000 0.461 28 D N 5.439 125.863 120.400 0.040 0.000 2.344 28 D HA 0.172 4.808 4.640 -0.007 0.000 0.244 28 D C -2.345 173.975 176.300 0.034 0.000 1.134 28 D CA -1.555 52.464 54.000 0.031 0.000 0.930 28 D CB 0.394 41.210 40.800 0.026 0.000 1.175 28 D HN 0.361 nan 8.370 nan 0.000 0.437 29 P HA -0.075 nan 4.420 nan 0.000 0.226 29 P C 0.955 178.282 177.300 0.045 0.000 1.153 29 P CA 0.569 63.686 63.100 0.029 0.000 0.777 29 P CB 0.210 31.922 31.700 0.020 0.000 0.794 30 N N -0.128 118.600 118.700 0.046 0.000 2.106 30 N HA -0.080 4.656 4.740 -0.007 0.000 0.188 30 N C 1.778 177.346 175.510 0.097 0.000 1.029 30 N CA 1.115 54.202 53.050 0.062 0.000 0.848 30 N CB -0.305 38.208 38.487 0.043 0.000 1.007 30 N HN 0.171 nan 8.380 nan 0.000 0.423 31 R N 0.246 120.797 120.500 0.085 0.000 2.093 31 R HA 0.072 4.408 4.340 -0.007 0.000 0.224 31 R C 2.179 178.581 176.300 0.171 0.000 1.101 31 R CA 0.416 56.592 56.100 0.126 0.000 0.979 31 R CB -0.238 30.105 30.300 0.073 0.000 0.877 31 R HN -0.009 nan 8.270 nan 0.000 0.441 32 V N 1.423 121.398 119.914 0.102 0.000 2.324 32 V HA -0.324 3.791 4.120 -0.007 0.000 0.250 32 V C 2.498 178.636 176.094 0.074 0.000 1.060 32 V CA 2.056 64.397 62.300 0.067 0.000 1.042 32 V CB -0.593 31.241 31.823 0.018 0.000 0.650 32 V HN 0.350 nan 8.190 nan 0.000 0.450 33 R N -1.077 119.478 120.500 0.092 0.000 2.075 33 R HA -0.206 4.130 4.340 -0.007 0.000 0.232 33 R C 2.403 178.781 176.300 0.130 0.000 1.126 33 R CA 1.973 58.125 56.100 0.087 0.000 0.963 33 R CB -0.478 29.873 30.300 0.085 0.000 0.858 33 R HN 0.600 nan 8.270 nan 0.000 0.435 34 Y N 1.304 121.651 120.300 0.079 0.000 2.128 34 Y HA -0.209 4.336 4.550 -0.007 0.000 0.284 34 Y C 1.953 177.939 175.900 0.143 0.000 1.154 34 Y CA 1.865 60.041 58.100 0.126 0.000 1.149 34 Y CB -0.268 38.268 38.460 0.126 0.000 0.976 34 Y HN 0.035 nan 8.280 nan 0.000 0.505 35 L N -0.018 121.345 121.223 0.233 0.000 2.083 35 L HA -0.209 4.127 4.340 -0.007 0.000 0.209 35 L C 2.760 179.652 176.870 0.037 0.000 1.083 35 L CA 1.546 56.498 54.840 0.186 0.000 0.752 35 L CB -0.552 41.702 42.059 0.324 0.000 0.899 35 L HN 0.211 nan 8.230 nan 0.000 0.433 36 R N 0.714 121.208 120.500 -0.010 0.000 2.081 36 R HA -0.188 4.148 4.340 -0.007 0.000 0.235 36 R C 2.296 178.552 176.300 -0.074 0.000 1.131 36 R CA 1.528 57.588 56.100 -0.067 0.000 0.960 36 R CB 0.023 30.292 30.300 -0.051 0.000 0.856 36 R HN 0.268 nan 8.270 nan 0.000 0.436 37 K N 0.058 120.416 120.400 -0.070 0.000 2.026 37 K HA -0.167 4.148 4.320 -0.007 0.000 0.208 37 K C 2.199 178.668 176.600 -0.218 0.000 1.048 37 K CA 1.666 57.907 56.287 -0.076 0.000 0.929 37 K CB -0.240 32.254 32.500 -0.010 0.000 0.713 37 K HN 0.173 nan 8.250 nan 0.000 0.439 38 M N 1.031 120.395 119.600 -0.393 0.000 2.073 38 M HA -0.241 4.235 4.480 -0.007 0.000 0.258 38 M C 2.205 178.148 176.300 -0.595 0.000 1.070 38 M CA 1.761 56.540 55.300 -0.869 0.000 1.103 38 M CB -0.363 31.812 32.600 -0.708 0.000 1.321 38 M HN 0.301 nan 8.290 nan 0.000 0.405 39 M N 0.073 119.535 119.600 -0.230 0.000 2.065 39 M HA -0.269 4.207 4.480 -0.007 0.000 0.259 39 M C 1.308 177.520 176.300 -0.146 0.000 1.069 39 M CA 2.227 57.459 55.300 -0.114 0.000 1.110 39 M CB -0.485 32.081 32.600 -0.056 0.000 1.328 39 M HN 0.194 nan 8.290 nan 0.000 0.405 40 D N -0.397 119.950 120.400 -0.089 0.000 2.144 40 D HA -0.126 4.510 4.640 -0.007 0.000 0.199 40 D C 1.869 178.104 176.300 -0.108 0.000 0.984 40 D CA 1.827 55.789 54.000 -0.063 0.000 0.834 40 D CB -0.471 40.315 40.800 -0.023 0.000 0.955 40 D HN 0.403 nan 8.370 nan 0.000 0.465 41 T N -0.277 114.178 114.554 -0.166 0.000 2.857 41 T HA -0.090 4.256 4.350 -0.007 0.000 0.266 41 T C 2.089 176.703 174.700 -0.143 0.000 1.048 41 T CA 1.851 63.881 62.100 -0.117 0.000 1.139 41 T CB -0.230 68.565 68.868 -0.122 0.000 0.874 41 T HN 0.342 nan 8.240 nan 0.000 0.455 42 T N -1.028 113.354 114.554 -0.287 0.000 3.009 42 T HA 0.009 4.355 4.350 -0.007 0.000 0.258 42 T C 2.150 176.770 174.700 -0.133 0.000 1.063 42 T CA 0.539 62.499 62.100 -0.233 0.000 1.139 42 T CB -0.778 67.860 68.868 -0.383 0.000 0.890 42 T HN 0.396 nan 8.240 nan 0.000 0.471 43 C N 0.988 120.190 119.300 -0.164 0.000 2.634 43 C HA 0.546 5.002 4.460 -0.007 0.000 0.268 43 C C 0.884 175.947 174.990 0.123 0.000 1.322 43 C CA -0.727 58.239 59.018 -0.087 0.000 1.737 43 C CB -1.039 26.491 27.740 -0.351 0.000 1.976 43 C HN 0.496 nan 8.230 nan 0.000 0.547 44 L N -0.185 121.059 121.223 0.035 0.000 2.322 44 L HA 0.722 5.058 4.340 -0.007 0.000 0.269 44 L C 1.157 178.064 176.870 0.062 0.000 1.012 44 L CA 0.435 55.366 54.840 0.150 0.000 0.815 44 L CB 1.144 43.194 42.059 -0.014 0.000 1.295 44 L HN 0.295 nan 8.230 nan 0.000 0.438 45 G N 0.357 109.183 108.800 0.043 0.000 2.278 45 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.210 45 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.210 45 G C 0.426 175.215 174.900 -0.184 0.000 1.000 45 G CA -0.251 44.825 45.100 -0.040 0.000 0.635 45 G HN 1.013 nan 8.290 nan 0.000 0.495 46 G N -0.192 108.362 108.800 -0.410 0.000 2.508 46 G HA2 0.511 4.467 3.960 -0.007 0.000 0.278 46 G HA3 0.511 4.467 3.960 -0.007 0.000 0.278 46 G C 0.703 175.200 174.900 -0.671 0.000 1.389 46 G CA 0.390 45.216 45.100 -0.455 0.000 1.050 46 G HN 0.342 nan 8.290 nan 0.000 0.522 47 K N -1.347 118.810 120.400 -0.404 0.000 2.367 47 K HA 0.178 4.494 4.320 -0.007 0.000 0.194 47 K C -0.486 176.061 176.600 -0.089 0.000 1.027 47 K CA -0.180 55.986 56.287 -0.202 0.000 1.075 47 K CB 0.076 32.538 32.500 -0.063 0.000 0.845 47 K HN 0.447 nan 8.250 nan 0.000 0.529 48 Y N -0.398 119.904 120.300 0.003 0.000 3.589 48 Y HA -0.314 4.232 4.550 -0.006 0.000 0.218 48 Y C 0.675 176.485 175.900 -0.150 0.000 1.234 48 Y CA -0.010 58.057 58.100 -0.054 0.000 1.576 48 Y CB -2.911 35.520 38.460 -0.049 0.000 1.487 48 Y HN 0.178 nan 8.280 nan 0.000 0.616 49 N N 0.369 119.048 118.700 -0.033 0.000 2.120 49 N HA -0.119 4.617 4.740 -0.007 0.000 0.188 49 N C 1.894 177.310 175.510 -0.157 0.000 1.024 49 N CA 1.769 54.761 53.050 -0.097 0.000 0.852 49 N CB -0.177 38.249 38.487 -0.102 0.000 1.003 49 N HN 0.608 nan 8.380 nan 0.000 0.424 50 R N -0.199 120.216 120.500 -0.142 0.000 2.070 50 R HA -0.005 4.331 4.340 -0.007 0.000 0.233 50 R C 2.330 178.558 176.300 -0.120 0.000 1.137 50 R CA 1.475 57.489 56.100 -0.142 0.000 0.945 50 R CB -0.687 29.576 30.300 -0.061 0.000 0.845 50 R HN 0.245 nan 8.270 nan 0.000 0.430 51 G N 0.615 109.339 108.800 -0.127 0.000 2.408 51 G HA2 -0.188 3.767 3.960 -0.007 0.000 0.217 51 G HA3 -0.188 3.767 3.960 -0.007 0.000 0.217 51 G C 1.411 175.973 174.900 -0.562 0.000 1.150 51 G CA 0.342 45.274 45.100 -0.280 0.000 0.776 51 G HN 0.113 nan 8.290 nan 0.000 0.542 52 L N 0.570 121.453 121.223 -0.568 0.000 2.141 52 L HA -0.062 4.274 4.340 -0.007 0.000 0.209 52 L C 3.113 179.813 176.870 -0.283 0.000 1.094 52 L CA 1.271 55.811 54.840 -0.501 0.000 0.763 52 L CB -0.649 41.196 42.059 -0.358 0.000 0.908 52 L HN 0.145 nan 8.230 nan 0.000 0.437 53 T N -0.433 113.996 114.554 -0.209 0.000 2.720 53 T HA -0.160 4.185 4.350 -0.007 0.000 0.268 53 T C 2.032 176.670 174.700 -0.104 0.000 1.037 53 T CA 1.370 63.389 62.100 -0.135 0.000 1.144 53 T CB -0.195 68.596 68.868 -0.127 0.000 0.864 53 T HN 0.074 nan 8.240 nan 0.000 0.444 54 V N 1.419 121.264 119.914 -0.114 0.000 2.287 54 V HA -0.178 3.938 4.120 -0.007 0.000 0.248 54 V C 2.367 178.415 176.094 -0.077 0.000 1.053 54 V CA 1.584 63.843 62.300 -0.068 0.000 1.027 54 V CB -0.671 31.126 31.823 -0.045 0.000 0.646 54 V HN 0.485 nan 8.190 nan 0.000 0.447 55 I N 0.368 120.854 120.570 -0.139 0.000 2.127 55 I HA -0.289 3.877 4.170 -0.007 0.000 0.241 55 I C 2.385 178.458 176.117 -0.073 0.000 1.075 55 I CA 2.290 63.521 61.300 -0.115 0.000 1.334 55 I CB -0.498 37.389 38.000 -0.188 0.000 1.040 55 I HN 0.368 nan 8.210 nan 0.000 0.405 56 D N 0.434 120.782 120.400 -0.086 0.000 2.117 56 D HA -0.151 4.485 4.640 -0.007 0.000 0.197 56 D C 2.157 178.448 176.300 -0.015 0.000 0.987 56 D CA 1.065 55.035 54.000 -0.051 0.000 0.829 56 D CB 0.122 40.886 40.800 -0.060 0.000 0.961 56 D HN 0.061 nan 8.370 nan 0.000 0.460 57 V N 0.589 120.503 119.914 0.000 0.000 2.343 57 V HA -0.230 3.886 4.120 -0.007 0.000 0.247 57 V C 2.514 178.643 176.094 0.058 0.000 1.051 57 V CA 1.766 64.105 62.300 0.065 0.000 1.036 57 V CB -0.900 30.995 31.823 0.121 0.000 0.654 57 V HN 0.335 nan 8.190 nan 0.000 0.451 58 A N -0.619 122.213 122.820 0.019 0.000 1.858 58 A HA -0.283 4.033 4.320 -0.007 0.000 0.216 58 A C 2.300 179.895 177.584 0.017 0.000 1.190 58 A CA 2.022 54.066 52.037 0.011 0.000 0.617 58 A CB -0.587 18.412 19.000 -0.002 0.000 0.827 58 A HN 0.576 nan 8.150 nan 0.000 0.443 59 E N -0.204 120.003 120.200 0.010 0.000 2.153 59 E HA -0.132 4.214 4.350 -0.007 0.000 0.194 59 E C 2.029 178.640 176.600 0.019 0.000 0.988 59 E CA 1.174 57.582 56.400 0.012 0.000 0.811 59 E CB -0.048 29.654 29.700 0.003 0.000 0.746 59 E HN 0.571 nan 8.360 nan 0.000 0.466 60 S N 0.153 115.868 115.700 0.026 0.000 2.428 60 S HA -0.016 4.450 4.470 -0.007 0.000 0.230 60 S C 1.648 176.277 174.600 0.049 0.000 1.014 60 S CA 0.524 58.746 58.200 0.037 0.000 0.957 60 S CB 0.100 63.326 63.200 0.045 0.000 0.784 60 S HN 0.253 nan 8.310 nan 0.000 0.499 61 L N 1.192 122.444 121.223 0.049 0.000 2.640 61 L HA 0.232 4.568 4.340 -0.007 0.000 0.230 61 L C -0.468 176.415 176.870 0.022 0.000 1.123 61 L CA -0.127 54.737 54.840 0.041 0.000 0.900 61 L CB -0.135 41.945 42.059 0.035 0.000 1.146 61 L HN 0.235 nan 8.230 nan 0.000 0.484 62 L N -0.764 120.472 121.223 0.022 0.000 2.415 62 L HA 0.303 4.638 4.340 -0.007 0.000 0.269 62 L C 0.763 177.643 176.870 0.016 0.000 1.244 62 L CA 0.638 55.489 54.840 0.018 0.000 1.113 62 L CB -0.791 41.281 42.059 0.021 0.000 1.352 62 L HN 0.181 nan 8.230 nan 0.000 0.433 63 S N 0.265 115.974 115.700 0.014 0.000 5.309 63 S HA 0.064 4.529 4.470 -0.007 0.000 0.106 63 S C 0.114 174.719 174.600 0.008 0.000 1.057 63 S CA -0.422 57.785 58.200 0.011 0.000 1.384 63 S CB -0.507 62.700 63.200 0.013 0.000 1.547 63 S HN 0.372 nan 8.310 nan 0.000 0.431 75 G N 0.972 109.781 108.800 0.015 0.000 2.527 75 G HA2 -0.011 3.945 3.960 -0.007 0.000 0.219 75 G HA3 -0.011 3.945 3.960 -0.007 0.000 0.219 75 G C 1.250 176.163 174.900 0.021 0.000 1.117 75 G CA 1.195 46.306 45.100 0.019 0.000 0.759 75 G HN 0.603 nan 8.290 nan 0.000 0.556 76 A N 0.680 123.510 122.820 0.017 0.000 1.898 76 A HA 0.026 4.341 4.320 -0.007 0.000 0.216 76 A C 2.286 179.885 177.584 0.025 0.000 1.181 76 A CA 1.652 53.699 52.037 0.017 0.000 0.620 76 A CB -0.394 18.612 19.000 0.009 0.000 0.819 76 A HN 0.375 nan 8.150 nan 0.000 0.442 77 R N -0.414 120.101 120.500 0.025 0.000 2.081 77 R HA -0.134 4.202 4.340 -0.007 0.000 0.235 77 R C 2.435 178.761 176.300 0.044 0.000 1.131 77 R CA 1.600 57.720 56.100 0.033 0.000 0.960 77 R CB -0.299 30.017 30.300 0.027 0.000 0.856 77 R HN 0.545 nan 8.270 nan 0.000 0.436 78 R N 0.843 121.366 120.500 0.039 0.000 2.081 78 R HA -0.175 4.160 4.340 -0.007 0.000 0.235 78 R C 2.271 178.606 176.300 0.059 0.000 1.131 78 R CA 2.037 58.163 56.100 0.043 0.000 0.960 78 R CB -0.173 30.148 30.300 0.035 0.000 0.856 78 R HN 0.124 nan 8.270 nan 0.000 0.436 79 K N 0.169 120.603 120.400 0.057 0.000 2.057 79 K HA -0.168 4.147 4.320 -0.007 0.000 0.207 79 K C 2.329 178.991 176.600 0.102 0.000 1.049 79 K CA 1.171 57.502 56.287 0.072 0.000 0.931 79 K CB -0.120 32.409 32.500 0.049 0.000 0.714 79 K HN 0.065 nan 8.250 nan 0.000 0.440 80 R N 0.723 121.275 120.500 0.085 0.000 2.062 80 R HA -0.076 4.259 4.340 -0.007 0.000 0.229 80 R C 2.093 178.491 176.300 0.164 0.000 1.128 80 R CA 1.398 57.564 56.100 0.111 0.000 0.960 80 R CB -0.478 29.866 30.300 0.074 0.000 0.855 80 R HN 0.110 nan 8.270 nan 0.000 0.432 81 V N 1.919 121.906 119.914 0.122 0.000 2.295 81 V HA -0.248 3.867 4.120 -0.007 0.000 0.246 81 V C 2.536 178.699 176.094 0.115 0.000 1.049 81 V CA 1.609 63.977 62.300 0.113 0.000 1.024 81 V CB -0.406 31.458 31.823 0.069 0.000 0.648 81 V HN 0.318 nan 8.190 nan 0.000 0.447 82 L N -0.816 120.473 121.223 0.109 0.000 2.141 82 L HA -0.165 4.170 4.340 -0.007 0.000 0.209 82 L C 2.580 179.529 176.870 0.133 0.000 1.094 82 L CA 1.620 56.518 54.840 0.096 0.000 0.763 82 L CB -0.900 41.206 42.059 0.077 0.000 0.908 82 L HN 0.494 nan 8.230 nan 0.000 0.437 83 H N 0.656 119.781 119.070 0.092 0.000 2.357 83 H HA -0.159 4.393 4.556 -0.007 0.000 0.301 83 H C 1.591 177.009 175.328 0.149 0.000 1.082 83 H CA 1.741 57.848 56.048 0.098 0.000 1.342 83 H CB 0.273 30.086 29.762 0.084 0.000 1.389 83 H HN 0.298 nan 8.280 nan 0.000 0.511 84 D N 0.568 121.179 120.400 0.351 0.000 2.123 84 D HA -0.119 4.516 4.640 -0.007 0.000 0.196 84 D C 2.252 178.716 176.300 0.272 0.000 0.992 84 D CA 1.353 55.626 54.000 0.455 0.000 0.833 84 D CB -0.499 40.513 40.800 0.353 0.000 0.954 84 D HN 0.460 nan 8.370 nan 0.000 0.455 85 A N 0.174 123.067 122.820 0.122 0.000 1.902 85 A HA -0.192 4.123 4.320 -0.007 0.000 0.217 85 A C 2.520 180.145 177.584 0.068 0.000 1.181 85 A CA 1.333 53.403 52.037 0.055 0.000 0.623 85 A CB -0.961 18.047 19.000 0.012 0.000 0.818 85 A HN 0.361 nan 8.150 nan 0.000 0.443 86 C N -1.322 118.014 119.300 0.060 0.000 2.429 86 C HA -0.058 4.397 4.460 -0.007 0.000 0.277 86 C C 2.759 177.816 174.990 0.112 0.000 1.262 86 C CA 1.090 60.182 59.018 0.122 0.000 1.733 86 C CB -1.217 26.547 27.740 0.040 0.000 2.010 86 C HN 0.468 nan 8.230 nan 0.000 0.483 87 V N -0.176 119.725 119.914 -0.022 0.000 2.270 87 V HA -0.254 3.862 4.120 -0.007 0.000 0.245 87 V C 2.527 178.691 176.094 0.116 0.000 1.043 87 V CA 2.233 64.475 62.300 -0.097 0.000 1.014 87 V CB -0.925 30.659 31.823 -0.398 0.000 0.645 87 V HN 0.660 nan 8.190 nan 0.000 0.447 88 C N 0.902 120.360 119.300 0.264 0.000 2.391 88 C HA -0.177 4.278 4.460 -0.007 0.000 0.276 88 C C 2.941 178.045 174.990 0.191 0.000 1.217 88 C CA 1.079 60.228 59.018 0.218 0.000 1.766 88 C CB -1.749 26.072 27.740 0.135 0.000 2.046 88 C HN 0.719 nan 8.230 nan 0.000 0.475 89 G N -1.173 107.725 108.800 0.163 0.000 2.440 89 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.218 89 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.218 89 G C 1.387 176.443 174.900 0.260 0.000 1.154 89 G CA 0.696 45.884 45.100 0.146 0.000 0.767 89 G HN 0.703 nan 8.290 nan 0.000 0.552 90 W N 0.405 121.929 121.300 0.373 0.000 2.402 90 W HA 0.122 4.777 4.660 -0.008 0.000 0.286 90 W C 2.909 179.598 176.519 0.284 0.000 1.221 90 W CA 0.340 57.858 57.345 0.289 0.000 1.257 90 W CB -0.128 29.330 29.460 -0.003 0.000 1.120 90 W HN 0.121 nan 8.180 nan 0.000 0.551 91 M N -0.205 119.591 119.600 0.327 0.000 2.080 91 M HA -0.253 4.223 4.480 -0.007 0.000 0.260 91 M C 1.845 178.461 176.300 0.527 0.000 1.068 91 M CA 1.828 57.290 55.300 0.270 0.000 1.109 91 M CB -0.748 31.847 32.600 -0.008 0.000 1.342 91 M HN 0.006 nan 8.290 nan 0.000 0.405 92 I N -0.665 120.207 120.570 0.503 0.000 2.353 92 I HA -0.203 3.963 4.170 -0.007 0.000 0.248 92 I C 2.337 178.710 176.117 0.427 0.000 1.119 92 I CA 0.840 62.423 61.300 0.472 0.000 1.417 92 I CB -0.620 37.588 38.000 0.347 0.000 1.078 92 I HN 0.246 nan 8.210 nan 0.000 0.421 93 E N 0.872 121.359 120.200 0.478 0.000 2.106 93 E HA -0.165 4.180 4.350 -0.007 0.000 0.192 93 E C 2.160 179.077 176.600 0.527 0.000 0.984 93 E CA 1.388 58.094 56.400 0.510 0.000 0.806 93 E CB -0.279 29.781 29.700 0.601 0.000 0.750 93 E HN 0.404 nan 8.360 nan 0.000 0.458 94 F N 0.681 120.880 119.950 0.415 0.000 2.146 94 F HA -0.146 4.377 4.527 -0.007 0.000 0.298 94 F C 2.356 178.271 175.800 0.192 0.000 1.096 94 F CA 0.577 58.770 58.000 0.321 0.000 1.275 94 F CB -0.715 38.486 39.000 0.333 0.000 1.008 94 F HN 0.031 nan 8.300 nan 0.000 0.480 95 L N 0.103 121.533 121.223 0.346 0.000 1.989 95 L HA -0.251 4.084 4.340 -0.007 0.000 0.211 95 L C 2.458 179.143 176.870 -0.309 0.000 1.071 95 L CA 1.899 56.719 54.840 -0.034 0.000 0.749 95 L CB -0.931 41.099 42.059 -0.049 0.000 0.890 95 L HN 0.201 nan 8.230 nan 0.000 0.431 96 Q N -1.205 118.594 119.800 -0.001 0.000 2.124 96 Q HA -0.209 4.127 4.340 -0.007 0.000 0.202 96 Q C 2.143 178.209 176.000 0.111 0.000 0.977 96 Q CA 1.439 57.318 55.803 0.128 0.000 0.850 96 Q CB -0.145 28.805 28.738 0.354 0.000 0.901 96 Q HN 0.674 nan 8.270 nan 0.000 0.429 97 A N 0.444 123.327 122.820 0.104 0.000 1.873 97 A HA -0.305 4.011 4.320 -0.007 0.000 0.218 97 A C 1.778 179.382 177.584 0.034 0.000 1.193 97 A CA 2.174 54.237 52.037 0.044 0.000 0.629 97 A CB -1.192 17.784 19.000 -0.041 0.000 0.826 97 A HN 0.690 nan 8.150 nan 0.000 0.447 98 H N -1.840 117.185 119.070 -0.075 0.000 2.290 98 H HA -0.210 4.342 4.556 -0.007 0.000 0.298 98 H C 1.827 177.165 175.328 0.016 0.000 1.087 98 H CA 2.362 58.360 56.048 -0.082 0.000 1.291 98 H CB -0.510 29.161 29.762 -0.152 0.000 1.369 98 H HN 0.476 nan 8.280 nan 0.000 0.492 99 Y N 0.542 120.699 120.300 -0.239 0.000 2.114 99 Y HA -0.196 4.349 4.550 -0.007 0.000 0.282 99 Y C 2.763 178.568 175.900 -0.158 0.000 1.165 99 Y CA 1.433 59.350 58.100 -0.305 0.000 1.148 99 Y CB -0.880 37.440 38.460 -0.234 0.000 0.972 99 Y HN 0.242 nan 8.280 nan 0.000 0.504 100 L N -1.520 119.775 121.223 0.121 0.000 2.156 100 L HA -0.145 4.190 4.340 -0.007 0.000 0.208 100 L C 2.293 179.223 176.870 0.099 0.000 1.095 100 L CA 0.569 55.480 54.840 0.118 0.000 0.770 100 L CB -0.875 41.267 42.059 0.139 0.000 0.914 100 L HN 0.035 nan 8.230 nan 0.000 0.439 101 V N -0.112 119.844 119.914 0.070 0.000 2.295 101 V HA -0.226 3.889 4.120 -0.007 0.000 0.246 101 V C 2.549 178.691 176.094 0.080 0.000 1.049 101 V CA 1.703 64.078 62.300 0.124 0.000 1.024 101 V CB -0.430 31.455 31.823 0.103 0.000 0.648 101 V HN 0.444 nan 8.190 nan 0.000 0.447 102 E N -0.083 120.105 120.200 -0.019 0.000 2.107 102 E HA -0.205 4.141 4.350 -0.007 0.000 0.191 102 E C 1.939 178.508 176.600 -0.052 0.000 0.982 102 E CA 1.422 57.789 56.400 -0.055 0.000 0.809 102 E CB -0.321 29.305 29.700 -0.123 0.000 0.756 102 E HN 0.773 nan 8.360 nan 0.000 0.459 103 D N 1.100 121.489 120.400 -0.018 0.000 2.117 103 D HA -0.156 4.479 4.640 -0.007 0.000 0.198 103 D C 1.403 177.714 176.300 0.018 0.000 0.982 103 D CA 1.212 55.216 54.000 0.006 0.000 0.828 103 D CB 0.174 40.999 40.800 0.042 0.000 0.967 103 D HN -0.080 nan 8.370 nan 0.000 0.464 104 D N -0.097 120.339 120.400 0.060 0.000 2.144 104 D HA -0.124 4.511 4.640 -0.007 0.000 0.199 104 D C 2.207 178.464 176.300 -0.071 0.000 0.984 104 D CA 0.627 54.701 54.000 0.123 0.000 0.834 104 D CB -0.153 40.824 40.800 0.295 0.000 0.955 104 D HN 0.418 nan 8.370 nan 0.000 0.465 105 I N 0.615 120.976 120.570 -0.348 0.000 2.113 105 I HA -0.267 3.898 4.170 -0.007 0.000 0.238 105 I C 2.556 178.488 176.117 -0.310 0.000 1.070 105 I CA 0.936 61.817 61.300 -0.698 0.000 1.332 105 I CB -0.280 37.412 38.000 -0.515 0.000 1.044 105 I HN -0.062 nan 8.210 nan 0.000 0.402 106 M N 0.029 119.540 119.600 -0.148 0.000 2.195 106 M HA -0.226 4.250 4.480 -0.007 0.000 0.260 106 M C 0.873 177.163 176.300 -0.018 0.000 1.066 106 M CA 1.584 56.848 55.300 -0.060 0.000 1.089 106 M CB -0.515 32.070 32.600 -0.024 0.000 1.377 106 M HN 0.208 nan 8.290 nan 0.000 0.411 107 D N -0.664 119.732 120.400 -0.006 0.000 2.369 107 D HA 0.045 4.680 4.640 -0.007 0.000 0.211 107 D C 0.050 176.383 176.300 0.055 0.000 1.077 107 D CA 0.160 54.182 54.000 0.036 0.000 0.842 107 D CB -0.274 40.560 40.800 0.057 0.000 0.947 107 D HN 0.216 nan 8.370 nan 0.000 0.509 108 N N 0.469 119.202 118.700 0.055 0.000 2.725 108 N HA -0.196 4.539 4.740 -0.007 0.000 0.251 108 N C -1.000 174.622 175.510 0.186 0.000 1.031 108 N CA 0.294 53.430 53.050 0.143 0.000 0.720 108 N CB -1.087 37.455 38.487 0.092 0.000 0.930 108 N HN -0.108 nan 8.380 nan 0.000 0.543 109 S N -1.180 114.663 115.700 0.238 0.000 2.632 109 S HA 0.413 4.878 4.470 -0.007 0.000 0.267 109 S C 1.493 176.190 174.600 0.163 0.000 1.276 109 S CA -0.374 57.935 58.200 0.183 0.000 0.998 109 S CB 1.921 65.222 63.200 0.168 0.000 0.953 109 S HN 0.163 nan 8.310 nan 0.000 0.547 110 V N 0.566 120.520 119.914 0.067 0.000 2.599 110 V HA 0.114 4.229 4.120 -0.007 0.000 0.237 110 V C 1.091 177.174 176.094 -0.018 0.000 1.081 110 V CA 1.099 63.393 62.300 -0.009 0.000 1.107 110 V CB -0.245 31.567 31.823 -0.018 0.000 0.808 110 V HN 0.970 nan 8.190 nan 0.000 0.486 111 T N -0.188 114.376 114.554 0.017 0.000 2.940 111 T HA 0.778 5.124 4.350 -0.007 0.000 0.288 111 T C -0.658 174.080 174.700 0.063 0.000 1.045 111 T CA -0.771 61.344 62.100 0.025 0.000 1.018 111 T CB 2.714 71.586 68.868 0.008 0.000 1.151 111 T HN 0.302 nan 8.240 nan 0.000 0.529 112 R N 0.117 120.661 120.500 0.074 0.000 2.523 112 R HA 0.493 4.829 4.340 -0.007 0.000 0.278 112 R C -0.626 175.717 176.300 0.072 0.000 1.150 112 R CA -0.467 55.685 56.100 0.086 0.000 0.987 112 R CB 0.640 31.015 30.300 0.125 0.000 1.232 112 R HN 0.811 nan 8.270 nan 0.000 0.424 113 R N 3.475 124.005 120.500 0.049 0.000 3.333 113 R HA -0.205 4.131 4.340 -0.007 0.000 0.256 113 R C 0.561 176.879 176.300 0.031 0.000 1.010 113 R CA 1.035 57.155 56.100 0.033 0.000 0.680 113 R CB -1.868 28.449 30.300 0.029 0.000 1.102 113 R HN 1.266 nan 8.270 nan 0.000 0.440 114 G N -0.435 108.380 108.800 0.024 0.000 2.187 114 G HA2 -0.382 3.574 3.960 -0.007 0.000 0.261 114 G HA3 -0.382 3.574 3.960 -0.007 0.000 0.261 114 G C 0.072 174.980 174.900 0.014 0.000 1.000 114 G CA 1.181 46.290 45.100 0.014 0.000 0.718 114 G HN 0.439 nan 8.290 nan 0.000 0.519 115 K N -0.077 120.341 120.400 0.030 0.000 2.350 115 K HA 0.521 4.837 4.320 -0.007 0.000 0.241 115 K C -2.658 173.947 176.600 0.008 0.000 0.994 115 K CA -2.432 53.868 56.287 0.022 0.000 0.839 115 K CB 2.133 34.687 32.500 0.089 0.000 1.244 115 K HN -0.126 nan 8.250 nan 0.000 0.443 116 P HA -0.035 nan 4.420 nan 0.000 0.266 116 P C -0.442 176.908 177.300 0.083 0.000 1.193 116 P CA -0.249 62.789 63.100 -0.103 0.000 0.770 116 P CB 0.310 31.815 31.700 -0.325 0.000 0.836 117 C N 2.782 122.123 119.300 0.068 0.000 2.702 117 C HA -0.051 4.405 4.460 -0.007 0.000 0.411 117 C C 2.157 177.340 174.990 0.321 0.000 1.286 117 C CA -0.247 58.888 59.018 0.195 0.000 1.979 117 C CB -0.959 26.877 27.740 0.161 0.000 2.728 117 C HN 0.765 nan 8.230 nan 0.000 0.652 118 W N 1.811 123.230 121.300 0.198 0.000 2.302 118 W HA -0.247 4.408 4.660 -0.008 0.000 0.320 118 W C 2.102 178.723 176.519 0.171 0.000 1.241 118 W CA 2.317 59.731 57.345 0.114 0.000 1.264 118 W CB -0.527 28.954 29.460 0.035 0.000 1.154 118 W HN 0.988 nan 8.180 nan 0.000 0.483 119 Y N 0.706 121.038 120.300 0.053 0.000 2.651 119 Y HA 0.061 4.606 4.550 -0.008 0.000 0.296 119 Y C 1.874 177.739 175.900 -0.058 0.000 1.150 119 Y CA 1.054 59.116 58.100 -0.062 0.000 1.348 119 Y CB -1.047 37.435 38.460 0.036 0.000 0.983 119 Y HN -0.201 nan 8.280 nan 0.000 0.555 120 R N 0.113 120.317 120.500 -0.494 0.000 2.362 120 R HA 0.114 4.449 4.340 -0.007 0.000 0.227 120 R C -0.305 175.852 176.300 -0.239 0.000 0.905 120 R CA -0.063 55.750 56.100 -0.478 0.000 1.067 120 R CB -0.336 29.654 30.300 -0.516 0.000 1.078 120 R HN 0.505 nan 8.270 nan 0.000 0.516 121 H N 1.418 120.287 119.070 -0.334 0.000 2.848 121 H HA 0.021 4.573 4.556 -0.007 0.000 0.341 121 H C -1.364 173.822 175.328 -0.237 0.000 1.060 121 H CA -1.263 54.611 56.048 -0.289 0.000 1.444 121 H CB 1.240 30.738 29.762 -0.441 0.000 1.446 121 H HN -0.190 nan 8.280 nan 0.000 0.583 122 P HA -0.185 nan 4.420 nan 0.000 0.217 122 P C 0.776 178.048 177.300 -0.048 0.000 1.158 122 P CA 2.191 65.251 63.100 -0.066 0.000 0.887 122 P CB 0.057 31.727 31.700 -0.051 0.000 0.792 123 D N -1.230 119.150 120.400 -0.033 0.000 2.525 123 D HA 0.332 4.967 4.640 -0.007 0.000 0.229 123 D C -0.065 176.218 176.300 -0.029 0.000 1.202 123 D CA -0.147 53.844 54.000 -0.014 0.000 0.828 123 D CB -0.210 40.613 40.800 0.039 0.000 1.008 123 D HN -0.032 nan 8.370 nan 0.000 0.493 124 V N 2.002 121.832 119.914 -0.141 0.000 2.357 124 V HA 0.523 4.638 4.120 -0.007 0.000 0.284 124 V C 0.847 176.874 176.094 -0.110 0.000 1.018 124 V CA -0.635 61.548 62.300 -0.196 0.000 0.841 124 V CB 0.953 32.371 31.823 -0.676 0.000 0.991 124 V HN 0.517 nan 8.190 nan 0.000 0.437 125 T N 1.808 116.341 114.554 -0.035 0.000 2.882 125 T HA 0.365 4.711 4.350 -0.007 0.000 0.287 125 T C 1.241 175.964 174.700 0.039 0.000 1.014 125 T CA -0.471 61.629 62.100 -0.000 0.000 1.049 125 T CB 1.610 70.480 68.868 0.003 0.000 1.001 125 T HN 0.171 nan 8.240 nan 0.000 0.525 126 V N 2.297 122.254 119.914 0.072 0.000 2.343 126 V HA -0.191 3.925 4.120 -0.007 0.000 0.247 126 V C 3.125 179.265 176.094 0.077 0.000 1.051 126 V CA 2.039 64.404 62.300 0.109 0.000 1.036 126 V CB -1.044 30.842 31.823 0.106 0.000 0.654 126 V HN 1.016 nan 8.190 nan 0.000 0.451 127 Q N -0.258 119.574 119.800 0.053 0.000 2.170 127 Q HA -0.266 4.070 4.340 -0.007 0.000 0.203 127 Q C 2.320 178.358 176.000 0.064 0.000 0.976 127 Q CA 2.513 58.344 55.803 0.046 0.000 0.858 127 Q CB -1.376 27.378 28.738 0.028 0.000 0.907 127 Q HN 0.602 nan 8.270 nan 0.000 0.433 128 C N 0.845 120.189 119.300 0.073 0.000 2.475 128 C HA 0.256 4.711 4.460 -0.007 0.000 0.279 128 C C 3.012 178.130 174.990 0.213 0.000 1.322 128 C CA 0.847 59.934 59.018 0.115 0.000 1.734 128 C CB -1.135 26.658 27.740 0.089 0.000 2.005 128 C HN 0.678 nan 8.230 nan 0.000 0.495 129 A N 0.749 123.695 122.820 0.210 0.000 1.917 129 A HA -0.157 4.159 4.320 -0.007 0.000 0.219 129 A C 2.006 179.746 177.584 0.261 0.000 1.182 129 A CA 2.130 54.364 52.037 0.329 0.000 0.633 129 A CB -0.726 18.433 19.000 0.265 0.000 0.819 129 A HN 0.654 nan 8.150 nan 0.000 0.448 130 I N -0.563 120.097 120.570 0.150 0.000 2.163 130 I HA -0.289 3.876 4.170 -0.007 0.000 0.243 130 I C 2.459 178.636 176.117 0.099 0.000 1.085 130 I CA 1.874 63.233 61.300 0.099 0.000 1.347 130 I CB -0.510 37.525 38.000 0.058 0.000 1.044 130 I HN 0.417 nan 8.210 nan 0.000 0.408 131 N N 0.917 119.673 118.700 0.094 0.000 2.084 131 N HA -0.203 4.533 4.740 -0.007 0.000 0.190 131 N C 1.463 177.001 175.510 0.047 0.000 1.030 131 N CA 1.564 54.651 53.050 0.061 0.000 0.849 131 N CB -0.067 38.451 38.487 0.052 0.000 1.012 131 N HN 0.201 nan 8.380 nan 0.000 0.423 132 D N -0.532 119.946 120.400 0.129 0.000 2.106 132 D HA -0.131 4.505 4.640 -0.007 0.000 0.191 132 D C 1.903 178.176 176.300 -0.046 0.000 0.997 132 D CA 1.495 55.543 54.000 0.080 0.000 0.834 132 D CB -1.025 39.966 40.800 0.319 0.000 0.956 132 D HN 0.451 nan 8.370 nan 0.000 0.448 133 G N 1.188 110.027 108.800 0.065 0.000 2.505 133 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.220 133 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.220 133 G C 1.723 176.740 174.900 0.194 0.000 1.145 133 G CA 1.491 46.652 45.100 0.102 0.000 0.761 133 G HN 0.407 nan 8.290 nan 0.000 0.571 134 L N -1.411 119.861 121.223 0.081 0.000 2.270 134 L HA 0.361 4.696 4.340 -0.007 0.000 0.210 134 L C 2.557 179.286 176.870 -0.235 0.000 1.104 134 L CA 0.455 55.272 54.840 -0.038 0.000 0.804 134 L CB -0.506 41.544 42.059 -0.015 0.000 0.937 134 L HN 0.048 nan 8.230 nan 0.000 0.450 135 L N 0.058 121.084 121.223 -0.328 0.000 2.042 135 L HA -0.202 4.133 4.340 -0.007 0.000 0.210 135 L C 2.671 178.970 176.870 -0.952 0.000 1.076 135 L CA 1.419 55.838 54.840 -0.701 0.000 0.749 135 L CB -0.647 40.918 42.059 -0.823 0.000 0.893 135 L HN 0.305 nan 8.230 nan 0.000 0.432 136 L N -0.084 120.779 121.223 -0.599 0.000 2.043 136 L HA -0.296 4.039 4.340 -0.007 0.000 0.212 136 L C 2.710 179.586 176.870 0.011 0.000 1.075 136 L CA 1.633 56.367 54.840 -0.177 0.000 0.752 136 L CB -0.495 41.549 42.059 -0.025 0.000 0.891 136 L HN 0.266 nan 8.230 nan 0.000 0.432 137 K N -0.526 119.750 120.400 -0.207 0.000 2.103 137 K HA -0.105 4.211 4.320 -0.007 0.000 0.204 137 K C 2.260 178.826 176.600 -0.056 0.000 1.052 137 K CA 1.215 57.368 56.287 -0.224 0.000 0.945 137 K CB 0.092 32.159 32.500 -0.721 0.000 0.722 137 K HN 0.107 nan 8.250 nan 0.000 0.443 138 S N 0.354 115.965 115.700 -0.149 0.000 2.370 138 S HA -0.152 4.314 4.470 -0.007 0.000 0.226 138 S C 1.327 176.004 174.600 0.130 0.000 1.033 138 S CA 1.227 59.389 58.200 -0.063 0.000 1.011 138 S CB -0.307 62.784 63.200 -0.183 0.000 0.852 138 S HN 0.434 nan 8.310 nan 0.000 0.457 139 W N 2.103 123.437 121.300 0.058 0.000 2.392 139 W HA -0.068 4.588 4.660 -0.007 0.000 0.279 139 W C 2.820 179.326 176.519 -0.022 0.000 1.225 139 W CA 1.400 58.761 57.345 0.025 0.000 1.233 139 W CB -1.926 27.587 29.460 0.088 0.000 1.122 139 W HN 0.507 nan 8.180 nan 0.000 0.561 140 T N -3.142 111.567 114.554 0.258 0.000 2.788 140 T HA -0.256 4.089 4.350 -0.007 0.000 0.268 140 T C 1.805 176.541 174.700 0.061 0.000 1.044 140 T CA 1.797 63.980 62.100 0.138 0.000 1.139 140 T CB -0.777 68.273 68.868 0.304 0.000 0.867 140 T HN 0.234 nan 8.240 nan 0.000 0.454 141 H N 0.495 119.606 119.070 0.069 0.000 2.343 141 H HA 0.092 4.644 4.556 -0.007 0.000 0.303 141 H C 2.057 177.436 175.328 0.085 0.000 1.068 141 H CA 1.305 57.389 56.048 0.060 0.000 1.359 141 H CB -0.123 29.694 29.762 0.092 0.000 1.402 141 H HN 0.201 nan 8.280 nan 0.000 0.515 142 M N 1.024 120.767 119.600 0.238 0.000 2.149 142 M HA -0.180 4.296 4.480 -0.007 0.000 0.261 142 M C 2.652 179.069 176.300 0.195 0.000 1.064 142 M CA 1.373 56.819 55.300 0.243 0.000 1.102 142 M CB -0.985 31.797 32.600 0.304 0.000 1.369 142 M HN 0.523 nan 8.290 nan 0.000 0.408 143 M N -1.497 118.175 119.600 0.121 0.000 2.236 143 M HA 0.085 4.561 4.480 -0.007 0.000 0.266 143 M C 2.178 178.464 176.300 -0.024 0.000 1.070 143 M CA 1.737 57.104 55.300 0.110 0.000 1.137 143 M CB -0.788 31.809 32.600 -0.006 0.000 1.378 143 M HN 0.043 nan 8.290 nan 0.000 0.426 144 A N 1.361 124.107 122.820 -0.123 0.000 1.902 144 A HA -0.091 4.225 4.320 -0.007 0.000 0.217 144 A C 2.216 179.735 177.584 -0.108 0.000 1.181 144 A CA 1.880 53.839 52.037 -0.130 0.000 0.623 144 A CB -0.608 18.362 19.000 -0.051 0.000 0.818 144 A HN 0.590 nan 8.150 nan 0.000 0.443 145 M N -1.110 118.392 119.600 -0.162 0.000 2.229 145 M HA -0.080 4.396 4.480 -0.007 0.000 0.264 145 M C 2.030 178.246 176.300 -0.140 0.000 1.063 145 M CA 1.503 56.723 55.300 -0.132 0.000 1.114 145 M CB -1.475 31.044 32.600 -0.136 0.000 1.387 145 M HN 0.713 nan 8.290 nan 0.000 0.420 146 H N -0.409 118.441 119.070 -0.367 0.000 2.317 146 H HA -0.066 4.485 4.556 -0.007 0.000 0.304 146 H C 1.758 176.675 175.328 -0.685 0.000 1.067 146 H CA 1.580 57.211 56.048 -0.694 0.000 1.352 146 H CB 0.023 28.901 29.762 -1.473 0.000 1.398 146 H HN 0.228 nan 8.280 nan 0.000 0.510 147 F N -0.098 119.489 119.950 -0.605 0.000 2.325 147 F HA -0.060 4.463 4.527 -0.007 0.000 0.299 147 F C 1.337 176.919 175.800 -0.363 0.000 1.090 147 F CA 0.507 58.140 58.000 -0.612 0.000 1.392 147 F CB 0.008 38.605 39.000 -0.671 0.000 1.053 147 F HN 0.120 nan 8.300 nan 0.000 0.521 148 F N -0.792 119.148 119.950 -0.017 0.000 2.647 148 F HA 0.445 4.967 4.527 -0.007 0.000 0.300 148 F C 1.844 177.539 175.800 -0.174 0.000 1.106 148 F CA -0.678 57.276 58.000 -0.077 0.000 1.313 148 F CB -1.438 37.587 39.000 0.041 0.000 1.007 148 F HN -0.092 nan 8.300 nan 0.000 0.536 149 A N 0.010 122.798 122.820 -0.052 0.000 1.948 149 A HA -0.195 4.121 4.320 -0.007 0.000 0.220 149 A C 1.668 179.197 177.584 -0.092 0.000 1.177 149 A CA 2.229 54.213 52.037 -0.089 0.000 0.636 149 A CB -0.420 18.493 19.000 -0.144 0.000 0.815 149 A HN 0.239 nan 8.150 nan 0.000 0.449 150 D N -1.644 118.690 120.400 -0.111 0.000 2.368 150 D HA 0.170 4.805 4.640 -0.007 0.000 0.218 150 D C 0.194 176.388 176.300 -0.176 0.000 1.112 150 D CA 0.031 53.958 54.000 -0.120 0.000 0.834 150 D CB 0.156 40.894 40.800 -0.104 0.000 0.953 150 D HN 0.142 nan 8.370 nan 0.000 0.505 151 R N 1.838 122.174 120.500 -0.274 0.000 2.254 151 R HA 0.215 4.551 4.340 -0.007 0.000 0.318 151 R C -1.392 174.601 176.300 -0.512 0.000 1.031 151 R CA -1.510 54.264 56.100 -0.543 0.000 0.905 151 R CB 1.098 30.749 30.300 -1.081 0.000 1.050 151 R HN -0.141 nan 8.270 nan 0.000 0.456 152 P HA -0.170 nan 4.420 nan 0.000 0.219 152 P C 0.620 177.853 177.300 -0.112 0.000 1.146 152 P CA 1.103 64.094 63.100 -0.181 0.000 0.808 152 P CB -0.065 31.575 31.700 -0.100 0.000 0.779 153 F N -0.888 119.020 119.950 -0.070 0.000 2.802 153 F HA 0.131 4.654 4.527 -0.007 0.000 0.300 153 F C 1.707 177.461 175.800 -0.077 0.000 1.168 153 F CA -0.581 57.369 58.000 -0.084 0.000 1.433 153 F CB -1.849 37.073 39.000 -0.130 0.000 1.115 153 F HN -0.241 nan 8.300 nan 0.000 0.582 154 L N 1.067 122.319 121.223 0.048 0.000 1.990 154 L HA -0.217 4.119 4.340 -0.007 0.000 0.213 154 L C 2.573 179.534 176.870 0.152 0.000 1.072 154 L CA 2.087 57.005 54.840 0.129 0.000 0.755 154 L CB -1.187 40.874 42.059 0.004 0.000 0.889 154 L HN 0.387 nan 8.230 nan 0.000 0.432 155 Q N -1.020 118.839 119.800 0.099 0.000 2.050 155 Q HA -0.272 4.063 4.340 -0.007 0.000 0.202 155 Q C 1.992 178.061 176.000 0.115 0.000 0.980 155 Q CA 2.062 57.923 55.803 0.097 0.000 0.840 155 Q CB -0.163 28.616 28.738 0.067 0.000 0.898 155 Q HN 0.681 nan 8.270 nan 0.000 0.424 156 D N -0.085 120.385 120.400 0.116 0.000 2.104 156 D HA -0.190 4.446 4.640 -0.007 0.000 0.194 156 D C 1.870 178.238 176.300 0.114 0.000 0.994 156 D CA 0.764 54.826 54.000 0.103 0.000 0.830 156 D CB -0.255 40.598 40.800 0.089 0.000 0.959 156 D HN 0.190 nan 8.370 nan 0.000 0.452 157 L N 0.424 121.723 121.223 0.127 0.000 1.971 157 L HA -0.202 4.133 4.340 -0.007 0.000 0.215 157 L C 2.399 179.374 176.870 0.174 0.000 1.072 157 L CA 1.559 56.462 54.840 0.105 0.000 0.758 157 L CB -0.870 41.238 42.059 0.083 0.000 0.889 157 L HN 0.251 nan 8.230 nan 0.000 0.433 158 L N -0.684 120.644 121.223 0.175 0.000 2.042 158 L HA -0.325 4.011 4.340 -0.007 0.000 0.210 158 L C 3.031 180.048 176.870 0.246 0.000 1.076 158 L CA 1.582 56.549 54.840 0.213 0.000 0.749 158 L CB -0.891 41.277 42.059 0.182 0.000 0.893 158 L HN 0.520 nan 8.230 nan 0.000 0.432 159 C N 0.649 120.058 119.300 0.182 0.000 2.413 159 C HA -0.180 4.276 4.460 -0.007 0.000 0.278 159 C C 3.066 178.159 174.990 0.171 0.000 1.224 159 C CA 1.080 60.191 59.018 0.154 0.000 1.732 159 C CB -0.728 27.080 27.740 0.114 0.000 2.050 159 C HN 0.424 nan 8.230 nan 0.000 0.463 160 R N -0.961 119.643 120.500 0.172 0.000 2.081 160 R HA -0.125 4.211 4.340 -0.007 0.000 0.235 160 R C 2.151 178.586 176.300 0.226 0.000 1.131 160 R CA 1.983 58.185 56.100 0.170 0.000 0.960 160 R CB -0.772 29.616 30.300 0.147 0.000 0.856 160 R HN 0.666 nan 8.270 nan 0.000 0.436 161 F N 2.100 122.124 119.950 0.123 0.000 2.095 161 F HA -0.208 4.315 4.527 -0.007 0.000 0.298 161 F C 1.633 177.528 175.800 0.158 0.000 1.104 161 F CA 1.813 59.902 58.000 0.149 0.000 1.232 161 F CB -0.212 38.881 39.000 0.155 0.000 0.987 161 F HN -0.037 nan 8.300 nan 0.000 0.475 162 N N -0.215 118.669 118.700 0.306 0.000 2.120 162 N HA -0.120 4.615 4.740 -0.007 0.000 0.188 162 N C 1.826 177.416 175.510 0.133 0.000 1.024 162 N CA 1.216 54.381 53.050 0.192 0.000 0.852 162 N CB -0.177 38.426 38.487 0.192 0.000 1.003 162 N HN 0.192 nan 8.380 nan 0.000 0.424 163 R N 0.125 120.705 120.500 0.134 0.000 2.081 163 R HA -0.052 4.284 4.340 -0.007 0.000 0.235 163 R C 1.863 178.214 176.300 0.085 0.000 1.131 163 R CA 0.981 57.162 56.100 0.135 0.000 0.960 163 R CB -0.544 29.817 30.300 0.102 0.000 0.856 163 R HN 0.135 nan 8.270 nan 0.000 0.436 164 V N 1.296 121.236 119.914 0.044 0.000 2.358 164 V HA -0.227 3.888 4.120 -0.007 0.000 0.246 164 V C 1.936 178.057 176.094 0.044 0.000 1.047 164 V CA 2.058 64.372 62.300 0.023 0.000 1.035 164 V CB -0.490 31.376 31.823 0.072 0.000 0.658 164 V HN 0.304 nan 8.190 nan 0.000 0.452 165 D N -0.760 119.646 120.400 0.010 0.000 2.092 165 D HA -0.271 4.365 4.640 -0.007 0.000 0.193 165 D C 2.056 178.455 176.300 0.165 0.000 0.994 165 D CA 1.649 55.707 54.000 0.097 0.000 0.828 165 D CB -0.277 40.538 40.800 0.024 0.000 0.963 165 D HN 0.441 nan 8.370 nan 0.000 0.450 166 Y N 1.177 121.484 120.300 0.012 0.000 2.114 166 Y HA -0.229 4.317 4.550 -0.007 0.000 0.282 166 Y C 2.425 178.313 175.900 -0.021 0.000 1.165 166 Y CA 2.180 60.279 58.100 -0.001 0.000 1.148 166 Y CB -0.966 37.493 38.460 -0.002 0.000 0.972 166 Y HN 0.006 nan 8.280 nan 0.000 0.504 167 T N -0.510 113.995 114.554 -0.081 0.000 2.699 167 T HA -0.215 4.130 4.350 -0.007 0.000 0.268 167 T C 1.773 176.451 174.700 -0.037 0.000 1.036 167 T CA 2.226 64.246 62.100 -0.134 0.000 1.147 167 T CB -0.616 68.100 68.868 -0.253 0.000 0.862 167 T HN 0.438 nan 8.240 nan 0.000 0.446 168 T N 1.707 116.241 114.554 -0.033 0.000 2.812 168 T HA 0.075 4.420 4.350 -0.007 0.000 0.264 168 T C 2.420 177.001 174.700 -0.199 0.000 1.042 168 T CA 1.009 63.040 62.100 -0.115 0.000 1.140 168 T CB -0.474 68.196 68.868 -0.330 0.000 0.870 168 T HN 0.433 nan 8.240 nan 0.000 0.445 169 A N 1.014 123.746 122.820 -0.146 0.000 1.972 169 A HA -0.016 4.300 4.320 -0.007 0.000 0.219 169 A C 2.549 180.010 177.584 -0.205 0.000 1.169 169 A CA 1.085 53.050 52.037 -0.119 0.000 0.635 169 A CB -0.939 18.074 19.000 0.021 0.000 0.810 169 A HN 0.350 nan 8.150 nan 0.000 0.446 170 V N -0.094 119.629 119.914 -0.318 0.000 2.295 170 V HA -0.183 3.933 4.120 -0.007 0.000 0.246 170 V C 2.829 178.531 176.094 -0.654 0.000 1.049 170 V CA 1.965 63.941 62.300 -0.540 0.000 1.024 170 V CB -1.418 30.008 31.823 -0.662 0.000 0.648 170 V HN 0.601 nan 8.190 nan 0.000 0.447 171 G N -1.022 107.602 108.800 -0.292 0.000 2.442 171 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.219 171 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.219 171 G C 1.519 176.390 174.900 -0.048 0.000 1.141 171 G CA 1.096 46.173 45.100 -0.038 0.000 0.763 171 G HN 0.506 nan 8.290 nan 0.000 0.554 172 Q N -0.198 119.534 119.800 -0.112 0.000 2.119 172 Q HA -0.013 4.323 4.340 -0.007 0.000 0.201 172 Q C 2.336 178.302 176.000 -0.055 0.000 0.972 172 Q CA 1.173 56.933 55.803 -0.072 0.000 0.847 172 Q CB -0.402 28.271 28.738 -0.108 0.000 0.903 172 Q HN 0.439 nan 8.270 nan 0.000 0.433 173 L N -0.641 120.495 121.223 -0.145 0.000 2.042 173 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 173 L C 1.654 178.523 176.870 -0.001 0.000 1.076 173 L CA 1.788 56.558 54.840 -0.117 0.000 0.749 173 L CB -0.757 41.169 42.059 -0.222 0.000 0.893 173 L HN 0.246 nan 8.230 nan 0.000 0.432 174 Y N 0.264 120.559 120.300 -0.009 0.000 2.165 174 Y HA -0.261 4.284 4.550 -0.008 0.000 0.286 174 Y C 2.687 178.609 175.900 0.037 0.000 1.155 174 Y CA 1.284 59.387 58.100 0.005 0.000 1.164 174 Y CB -1.227 37.222 38.460 -0.018 0.000 0.978 174 Y HN 0.467 nan 8.280 nan 0.000 0.513 175 D N -0.250 120.261 120.400 0.185 0.000 2.084 175 D HA -0.141 4.495 4.640 -0.007 0.000 0.196 175 D C 2.212 178.595 176.300 0.137 0.000 0.985 175 D CA 1.300 55.382 54.000 0.135 0.000 0.826 175 D CB -0.114 40.748 40.800 0.103 0.000 0.978 175 D HN 0.216 nan 8.370 nan 0.000 0.456 176 V N 0.683 120.676 119.914 0.130 0.000 2.970 176 V HA -0.101 4.015 4.120 -0.007 0.000 0.260 176 V C 1.992 178.244 176.094 0.263 0.000 1.100 176 V CA 2.099 64.494 62.300 0.158 0.000 1.122 176 V CB -0.141 31.745 31.823 0.105 0.000 0.721 176 V HN 0.485 nan 8.190 nan 0.000 0.483 177 T N -3.567 111.142 114.554 0.259 0.000 3.134 177 T HA 0.058 4.403 4.350 -0.007 0.000 0.260 177 T C 1.583 176.482 174.700 0.332 0.000 1.027 177 T CA 0.574 62.901 62.100 0.378 0.000 0.913 177 T CB 0.203 69.225 68.868 0.256 0.000 1.046 177 T HN 0.513 nan 8.240 nan 0.000 0.553 178 S N 2.023 117.859 115.700 0.226 0.000 2.489 178 S HA 0.001 4.467 4.470 -0.007 0.000 0.228 178 S C 1.869 176.628 174.600 0.264 0.000 0.995 178 S CA 0.112 58.422 58.200 0.184 0.000 0.934 178 S CB -0.475 62.774 63.200 0.081 0.000 0.771 178 S HN 0.599 nan 8.310 nan 0.000 0.522 179 M N -0.595 119.071 119.600 0.110 0.000 2.383 179 M HA 0.484 4.960 4.480 -0.007 0.000 0.247 179 M C -1.094 174.929 176.300 -0.462 0.000 1.117 179 M CA -0.372 54.905 55.300 -0.038 0.000 0.995 179 M CB -1.379 31.161 32.600 -0.100 0.000 1.480 179 M HN 0.086 nan 8.290 nan 0.000 0.485 180 F N 1.444 121.445 119.950 0.085 0.000 2.450 180 F HA 0.457 4.981 4.527 -0.006 0.000 0.332 180 F C 0.450 176.266 175.800 0.027 0.000 1.093 180 F CA -1.243 56.773 58.000 0.025 0.000 1.003 180 F CB 0.628 39.647 39.000 0.031 0.000 1.151 180 F HN -0.005 nan 8.300 nan 0.000 0.474 181 D N 1.206 121.702 120.400 0.160 0.000 2.363 181 D HA -0.014 4.621 4.640 -0.007 0.000 0.263 181 D C 1.243 177.611 176.300 0.113 0.000 1.258 181 D CA 0.289 54.346 54.000 0.095 0.000 0.907 181 D CB 1.005 41.834 40.800 0.049 0.000 1.107 181 D HN 0.574 nan 8.370 nan 0.000 0.495 182 S N 2.929 118.693 115.700 0.107 0.000 2.474 182 S HA -0.174 4.292 4.470 -0.007 0.000 0.235 182 S C 1.329 175.966 174.600 0.062 0.000 0.997 182 S CA 0.814 59.070 58.200 0.094 0.000 0.949 182 S CB -0.389 62.865 63.200 0.090 0.000 0.766 182 S HN 0.585 nan 8.310 nan 0.000 0.517 183 N N 1.580 120.311 118.700 0.052 0.000 2.244 183 N HA -0.001 4.735 4.740 -0.007 0.000 0.183 183 N C 1.447 176.976 175.510 0.032 0.000 1.016 183 N CA 1.051 54.123 53.050 0.037 0.000 0.866 183 N CB -0.103 38.403 38.487 0.031 0.000 0.980 183 N HN 0.488 nan 8.380 nan 0.000 0.430 184 K N 0.570 120.993 120.400 0.039 0.000 2.404 184 K HA 0.155 4.470 4.320 -0.007 0.000 0.194 184 K C -0.137 176.475 176.600 0.019 0.000 1.023 184 K CA -0.105 56.200 56.287 0.029 0.000 1.094 184 K CB 0.353 32.874 32.500 0.036 0.000 0.841 184 K HN 0.187 nan 8.250 nan 0.000 0.523 185 L N 2.879 124.117 121.223 0.025 0.000 2.562 185 L HA -0.025 4.311 4.340 -0.007 0.000 0.271 185 L C -0.503 176.359 176.870 -0.013 0.000 1.167 185 L CA 0.508 55.348 54.840 0.001 0.000 0.917 185 L CB 0.127 42.199 42.059 0.022 0.000 1.187 185 L HN 0.125 nan 8.230 nan 0.000 0.482 186 D N 5.537 125.916 120.400 -0.036 0.000 2.548 186 D HA 0.191 4.827 4.640 -0.007 0.000 0.214 186 D C -1.993 174.280 176.300 -0.046 0.000 1.345 186 D CA -1.107 52.876 54.000 -0.030 0.000 0.945 186 D CB 2.043 42.832 40.800 -0.019 0.000 1.499 186 D HN 0.071 nan 8.370 nan 0.000 0.579 187 P HA -0.074 nan 4.420 nan 0.000 0.217 187 P C 0.586 177.861 177.300 -0.041 0.000 1.148 187 P CA 0.911 63.983 63.100 -0.047 0.000 0.828 187 P CB 0.434 32.115 31.700 -0.032 0.000 0.783 188 D N -1.490 118.892 120.400 -0.030 0.000 2.323 188 D HA 0.021 4.657 4.640 -0.007 0.000 0.209 188 D C 0.324 176.609 176.300 -0.025 0.000 0.973 188 D CA 0.641 54.626 54.000 -0.024 0.000 0.874 188 D CB 0.264 41.055 40.800 -0.016 0.000 0.930 188 D HN 0.060 nan 8.370 nan 0.000 0.521 189 V N 1.389 121.285 119.914 -0.030 0.000 2.487 189 V HA 0.220 4.336 4.120 -0.007 0.000 0.298 189 V C 0.158 176.230 176.094 -0.037 0.000 1.028 189 V CA -1.103 61.181 62.300 -0.026 0.000 0.860 189 V CB 1.852 33.664 31.823 -0.017 0.000 0.991 189 V HN 0.023 nan 8.190 nan 0.000 0.427 190 S N 3.385 119.067 115.700 -0.030 0.000 2.562 190 S HA 0.632 5.098 4.470 -0.007 0.000 0.281 190 S C -0.064 174.526 174.600 -0.016 0.000 1.333 190 S CA -0.037 58.142 58.200 -0.034 0.000 1.052 190 S CB 1.103 64.292 63.200 -0.018 0.000 0.884 190 S HN 1.340 nan 8.310 nan 0.000 0.506 191 Q N 1.427 121.217 119.800 -0.016 0.000 2.285 191 Q HA 0.710 5.046 4.340 -0.007 0.000 0.269 191 Q C -2.929 173.157 176.000 0.143 0.000 1.030 191 Q CA -1.939 53.891 55.803 0.045 0.000 0.788 191 Q CB 0.490 29.253 28.738 0.043 0.000 1.266 191 Q HN 0.790 nan 8.270 nan 0.000 0.438 192 P HA 0.392 nan 4.420 nan 0.000 0.276 192 P C -0.196 177.213 177.300 0.182 0.000 1.261 192 P CA -0.159 63.034 63.100 0.155 0.000 0.800 192 P CB 0.445 32.184 31.700 0.065 0.000 1.066 193 T N 0.574 115.159 114.554 0.051 0.000 2.939 193 T HA -0.020 4.326 4.350 -0.007 0.000 0.312 193 T C 0.747 175.313 174.700 -0.223 0.000 1.064 193 T CA 0.564 62.540 62.100 -0.206 0.000 1.136 193 T CB -0.354 68.394 68.868 -0.200 0.000 1.035 193 T HN 0.534 nan 8.240 nan 0.000 0.538 194 T N 1.744 116.065 114.554 -0.390 0.000 2.946 194 T HA 0.100 4.446 4.350 -0.007 0.000 0.311 194 T C 1.576 175.914 174.700 -0.604 0.000 1.063 194 T CA 0.460 62.280 62.100 -0.468 0.000 1.139 194 T CB 0.219 68.728 68.868 -0.599 0.000 0.994 194 T HN 0.836 nan 8.240 nan 0.000 0.547 195 T N 0.294 114.657 114.554 -0.318 0.000 3.000 195 T HA 0.078 4.424 4.350 -0.007 0.000 0.248 195 T C 1.317 176.032 174.700 0.025 0.000 1.034 195 T CA 0.567 62.593 62.100 -0.123 0.000 1.060 195 T CB 0.037 68.893 68.868 -0.019 0.000 0.983 195 T HN 0.698 nan 8.240 nan 0.000 0.482 196 D N 0.831 121.206 120.400 -0.040 0.000 2.305 196 D HA 0.025 4.660 4.640 -0.007 0.000 0.206 196 D C 0.690 177.094 176.300 0.174 0.000 0.974 196 D CA -0.276 53.772 54.000 0.079 0.000 0.871 196 D CB -0.861 39.959 40.800 0.033 0.000 0.947 196 D HN 0.398 nan 8.370 nan 0.000 0.516 197 F N -0.482 119.396 119.950 -0.120 0.000 3.084 197 F HA -0.280 4.244 4.527 -0.005 0.000 0.286 197 F C 1.688 177.456 175.800 -0.053 0.000 0.855 197 F CA 0.254 58.112 58.000 -0.235 0.000 1.091 197 F CB -1.809 36.973 39.000 -0.363 0.000 1.177 197 F HN 0.188 nan 8.300 nan 0.000 0.542 198 A N -0.462 122.417 122.820 0.098 0.000 2.172 198 A HA -0.112 4.204 4.320 -0.007 0.000 0.216 198 A C 1.937 179.604 177.584 0.137 0.000 1.154 198 A CA 1.699 53.796 52.037 0.101 0.000 0.701 198 A CB -0.300 18.735 19.000 0.059 0.000 0.789 198 A HN 0.658 nan 8.150 nan 0.000 0.465 199 E N -1.568 118.753 120.200 0.201 0.000 2.476 199 E HA 0.101 4.447 4.350 -0.007 0.000 0.199 199 E C -0.662 176.148 176.600 0.351 0.000 1.021 199 E CA -0.384 56.154 56.400 0.230 0.000 0.907 199 E CB 0.142 29.964 29.700 0.203 0.000 0.974 199 E HN 0.539 nan 8.360 nan 0.000 0.489 200 F N 2.696 122.718 119.950 0.121 0.000 2.662 200 F HA 0.044 4.566 4.527 -0.008 0.000 0.365 200 F C 0.897 176.725 175.800 0.047 0.000 1.222 200 F CA -0.065 58.011 58.000 0.126 0.000 1.315 200 F CB -0.712 38.407 39.000 0.198 0.000 1.711 200 F HN -0.192 nan 8.300 nan 0.000 0.651 201 T N -2.414 112.230 114.554 0.151 0.000 2.952 201 T HA 0.348 4.694 4.350 -0.007 0.000 0.286 201 T C 0.983 175.720 174.700 0.061 0.000 1.024 201 T CA -0.848 61.297 62.100 0.075 0.000 1.029 201 T CB 1.773 70.680 68.868 0.066 0.000 1.094 201 T HN 0.177 nan 8.240 nan 0.000 0.515 202 L N 1.648 122.891 121.223 0.033 0.000 2.046 202 L HA 0.011 4.347 4.340 -0.007 0.000 0.208 202 L C 2.768 179.714 176.870 0.127 0.000 1.077 202 L CA 2.414 57.301 54.840 0.078 0.000 0.747 202 L CB -1.196 40.884 42.059 0.035 0.000 0.896 202 L HN 0.952 nan 8.230 nan 0.000 0.432 203 S N -0.558 115.188 115.700 0.077 0.000 2.370 203 S HA -0.203 4.263 4.470 -0.007 0.000 0.226 203 S C 1.899 176.525 174.600 0.043 0.000 1.033 203 S CA 1.646 59.883 58.200 0.060 0.000 1.011 203 S CB -0.428 62.794 63.200 0.037 0.000 0.852 203 S HN 0.628 nan 8.310 nan 0.000 0.457 204 N N -0.007 118.718 118.700 0.043 0.000 2.216 204 N HA -0.029 4.707 4.740 -0.007 0.000 0.183 204 N C 1.447 176.972 175.510 0.024 0.000 1.017 204 N CA 1.330 54.383 53.050 0.005 0.000 0.861 204 N CB -0.823 37.675 38.487 0.018 0.000 0.986 204 N HN 0.618 nan 8.380 nan 0.000 0.428 205 Y N 2.229 122.513 120.300 -0.028 0.000 2.097 205 Y HA -0.193 4.353 4.550 -0.006 0.000 0.282 205 Y C 1.944 177.881 175.900 0.060 0.000 1.152 205 Y CA 1.808 59.908 58.100 -0.001 0.000 1.136 205 Y CB -0.131 38.326 38.460 -0.005 0.000 0.975 205 Y HN -0.046 nan 8.280 nan 0.000 0.498 206 K N -0.203 120.203 120.400 0.010 0.000 2.152 206 K HA -0.228 4.088 4.320 -0.007 0.000 0.206 206 K C 2.334 178.915 176.600 -0.031 0.000 1.048 206 K CA 1.592 57.863 56.287 -0.027 0.000 0.933 206 K CB -0.233 32.322 32.500 0.092 0.000 0.721 206 K HN 0.309 nan 8.250 nan 0.000 0.447 207 R N 1.246 121.742 120.500 -0.006 0.000 2.062 207 R HA -0.065 4.271 4.340 -0.007 0.000 0.229 207 R C 2.197 178.588 176.300 0.152 0.000 1.128 207 R CA 1.088 57.230 56.100 0.071 0.000 0.960 207 R CB -0.189 30.039 30.300 -0.120 0.000 0.855 207 R HN 0.088 nan 8.270 nan 0.000 0.432 208 I N 0.139 120.718 120.570 0.014 0.000 2.118 208 I HA -0.302 3.864 4.170 -0.007 0.000 0.241 208 I C 2.304 178.488 176.117 0.112 0.000 1.070 208 I CA 1.276 62.647 61.300 0.118 0.000 1.327 208 I CB -0.212 37.795 38.000 0.011 0.000 1.034 208 I HN 0.062 nan 8.210 nan 0.000 0.405 209 V N 0.693 120.548 119.914 -0.098 0.000 2.453 209 V HA -0.257 3.859 4.120 -0.007 0.000 0.247 209 V C 2.499 178.612 176.094 0.032 0.000 1.048 209 V CA 1.773 64.017 62.300 -0.093 0.000 1.049 209 V CB -0.492 31.087 31.823 -0.407 0.000 0.672 209 V HN 0.406 nan 8.190 nan 0.000 0.457 210 K N -0.715 119.706 120.400 0.036 0.000 2.009 210 K HA -0.237 4.079 4.320 -0.007 0.000 0.210 210 K C 2.121 178.742 176.600 0.033 0.000 1.049 210 K CA 2.269 58.544 56.287 -0.021 0.000 0.929 210 K CB -0.377 32.086 32.500 -0.062 0.000 0.714 210 K HN 0.486 nan 8.250 nan 0.000 0.440 211 Y N 0.865 121.305 120.300 0.234 0.000 2.206 211 Y HA -0.108 4.437 4.550 -0.008 0.000 0.292 211 Y C 2.290 178.304 175.900 0.191 0.000 1.123 211 Y CA 1.804 60.063 58.100 0.265 0.000 1.142 211 Y CB -0.053 38.544 38.460 0.229 0.000 1.006 211 Y HN 0.182 nan 8.280 nan 0.000 0.518 212 K N -1.462 119.103 120.400 0.276 0.000 2.366 212 K HA 0.018 4.333 4.320 -0.007 0.000 0.198 212 K C 0.967 177.728 176.600 0.268 0.000 1.044 212 K CA 1.777 58.168 56.287 0.172 0.000 0.973 212 K CB -0.036 32.535 32.500 0.118 0.000 0.767 212 K HN 0.104 nan 8.250 nan 0.000 0.475 213 T N -0.446 114.264 114.554 0.260 0.000 3.232 213 T HA 0.255 4.601 4.350 -0.007 0.000 0.259 213 T C 1.824 176.562 174.700 0.064 0.000 0.987 213 T CA 0.253 62.482 62.100 0.215 0.000 1.096 213 T CB 0.065 69.063 68.868 0.216 0.000 1.131 213 T HN 0.264 nan 8.240 nan 0.000 0.445 214 A N 0.787 123.653 122.820 0.076 0.000 1.877 214 A HA -0.059 4.257 4.320 -0.007 0.000 0.216 214 A C 1.945 179.508 177.584 -0.036 0.000 1.186 214 A CA 1.635 53.668 52.037 -0.006 0.000 0.620 214 A CB -1.120 17.788 19.000 -0.152 0.000 0.822 214 A HN 0.532 nan 8.150 nan 0.000 0.443 215 Y N -0.970 119.354 120.300 0.041 0.000 2.128 215 Y HA -0.284 4.261 4.550 -0.007 0.000 0.284 215 Y C 2.474 178.440 175.900 0.111 0.000 1.154 215 Y CA 2.238 60.375 58.100 0.062 0.000 1.149 215 Y CB -0.831 37.659 38.460 0.050 0.000 0.976 215 Y HN 0.665 nan 8.280 nan 0.000 0.505 216 Y N -1.674 118.748 120.300 0.202 0.000 2.420 216 Y HA 0.045 4.590 4.550 -0.008 0.000 0.292 216 Y C 1.960 177.894 175.900 0.056 0.000 1.119 216 Y CA 1.225 59.411 58.100 0.144 0.000 1.229 216 Y CB -0.916 37.673 38.460 0.216 0.000 1.026 216 Y HN -0.110 nan 8.280 nan 0.000 0.554 217 T N -0.524 113.655 114.554 -0.625 0.000 2.978 217 T HA 0.019 4.365 4.350 -0.007 0.000 0.262 217 T C 0.763 175.019 174.700 -0.740 0.000 1.063 217 T CA 1.610 63.223 62.100 -0.811 0.000 1.140 217 T CB -0.229 68.066 68.868 -0.955 0.000 0.886 217 T HN 0.454 nan 8.240 nan 0.000 0.470 218 Y N -0.531 119.637 120.300 -0.219 0.000 2.678 218 Y HA 0.448 4.994 4.550 -0.008 0.000 0.274 218 Y C 1.934 177.803 175.900 -0.052 0.000 1.114 218 Y CA -0.404 57.616 58.100 -0.132 0.000 1.274 218 Y CB -0.063 38.318 38.460 -0.131 0.000 1.438 218 Y HN -0.040 nan 8.280 nan 0.000 0.493 219 L N -0.258 121.025 121.223 0.100 0.000 2.005 219 L HA -0.194 4.142 4.340 -0.007 0.000 0.207 219 L C 2.245 179.193 176.870 0.130 0.000 1.072 219 L CA 1.340 56.246 54.840 0.110 0.000 0.744 219 L CB -0.405 41.725 42.059 0.119 0.000 0.895 219 L HN 0.306 nan 8.230 nan 0.000 0.433 220 L N 0.678 121.986 121.223 0.142 0.000 1.989 220 L HA -0.130 4.206 4.340 -0.007 0.000 0.211 220 L C -0.581 176.364 176.870 0.125 0.000 1.071 220 L CA 2.175 57.110 54.840 0.158 0.000 0.749 220 L CB -1.703 40.473 42.059 0.196 0.000 0.890 220 L HN 0.079 nan 8.230 nan 0.000 0.431 221 P HA -0.158 nan 4.420 nan 0.000 0.215 221 P C 2.124 179.459 177.300 0.059 0.000 1.153 221 P CA 1.509 64.633 63.100 0.039 0.000 0.853 221 P CB -0.037 31.634 31.700 -0.049 0.000 0.788 222 L N -1.387 119.892 121.223 0.094 0.000 2.017 222 L HA -0.145 4.191 4.340 -0.007 0.000 0.208 222 L C 2.427 179.393 176.870 0.161 0.000 1.073 222 L CA 1.330 56.285 54.840 0.193 0.000 0.745 222 L CB -1.191 41.032 42.059 0.274 0.000 0.894 222 L HN -0.130 nan 8.230 nan 0.000 0.432 223 V N -0.272 119.708 119.914 0.110 0.000 2.307 223 V HA -0.300 3.816 4.120 -0.007 0.000 0.245 223 V C 2.502 178.596 176.094 0.001 0.000 1.045 223 V CA 1.844 64.175 62.300 0.050 0.000 1.024 223 V CB -0.276 31.593 31.823 0.077 0.000 0.651 223 V HN 0.375 nan 8.190 nan 0.000 0.449 224 M N -0.192 119.422 119.600 0.024 0.000 2.117 224 M HA -0.098 4.378 4.480 -0.007 0.000 0.262 224 M C 2.272 178.515 176.300 -0.094 0.000 1.065 224 M CA 2.040 57.317 55.300 -0.038 0.000 1.114 224 M CB -0.931 31.692 32.600 0.038 0.000 1.361 224 M HN 0.496 nan 8.290 nan 0.000 0.408 225 G N 0.542 109.326 108.800 -0.026 0.000 2.440 225 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.218 225 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.218 225 G C 1.485 176.353 174.900 -0.053 0.000 1.154 225 G CA 0.692 45.779 45.100 -0.021 0.000 0.767 225 G HN 0.348 nan 8.290 nan 0.000 0.552 226 L N -0.070 121.114 121.223 -0.065 0.000 2.141 226 L HA 0.067 4.403 4.340 -0.007 0.000 0.209 226 L C 2.782 179.555 176.870 -0.161 0.000 1.094 226 L CA 0.415 55.175 54.840 -0.133 0.000 0.763 226 L CB -0.207 41.728 42.059 -0.206 0.000 0.908 226 L HN 0.213 nan 8.230 nan 0.000 0.437 227 I N -0.530 119.913 120.570 -0.212 0.000 2.233 227 I HA -0.215 3.951 4.170 -0.007 0.000 0.243 227 I C 2.398 178.233 176.117 -0.469 0.000 1.093 227 I CA 1.279 62.381 61.300 -0.330 0.000 1.380 227 I CB -0.234 37.510 38.000 -0.426 0.000 1.067 227 I HN 0.154 nan 8.210 nan 0.000 0.413 228 V N -2.774 116.840 119.914 -0.501 0.000 2.913 228 V HA -0.108 4.007 4.120 -0.007 0.000 0.260 228 V C 2.001 178.029 176.094 -0.109 0.000 1.098 228 V CA 1.733 63.795 62.300 -0.398 0.000 1.121 228 V CB -0.584 31.068 31.823 -0.285 0.000 0.714 228 V HN 0.283 nan 8.190 nan 0.000 0.487 229 S N -0.164 115.476 115.700 -0.100 0.000 2.528 229 S HA 0.099 4.565 4.470 -0.007 0.000 0.219 229 S C 0.698 175.282 174.600 -0.027 0.000 0.985 229 S CA 0.584 58.760 58.200 -0.040 0.000 0.914 229 S CB -0.364 62.812 63.200 -0.041 0.000 0.776 229 S HN 0.840 nan 8.310 nan 0.000 0.526 230 E N -0.332 119.845 120.200 -0.038 0.000 2.476 230 E HA -0.238 4.108 4.350 -0.007 0.000 0.251 230 E C 0.402 176.980 176.600 -0.035 0.000 1.130 230 E CA 0.461 56.855 56.400 -0.010 0.000 0.736 230 E CB -1.561 28.158 29.700 0.031 0.000 1.298 230 E HN 0.561 nan 8.360 nan 0.000 0.400 231 A N -0.265 122.513 122.820 -0.071 0.000 2.545 231 A HA 0.356 4.672 4.320 -0.007 0.000 0.263 231 A C 1.434 178.936 177.584 -0.136 0.000 1.202 231 A CA 0.133 52.116 52.037 -0.091 0.000 0.959 231 A CB 0.207 19.152 19.000 -0.092 0.000 1.124 231 A HN 0.268 nan 8.150 nan 0.000 0.543 232 L N 1.016 122.163 121.223 -0.128 0.000 1.989 232 L HA -0.045 4.291 4.340 -0.007 0.000 0.211 232 L C -0.701 176.090 176.870 -0.132 0.000 1.071 232 L CA 2.235 56.986 54.840 -0.148 0.000 0.749 232 L CB -0.412 41.584 42.059 -0.104 0.000 0.890 232 L HN 0.254 nan 8.230 nan 0.000 0.431 233 P HA -0.060 nan 4.420 nan 0.000 0.247 233 P C 1.001 178.258 177.300 -0.070 0.000 1.225 233 P CA 1.315 64.376 63.100 -0.065 0.000 0.768 233 P CB -0.397 31.280 31.700 -0.039 0.000 1.020 234 T N -3.214 111.281 114.554 -0.097 0.000 3.065 234 T HA 0.128 4.473 4.350 -0.007 0.000 0.252 234 T C 0.822 175.461 174.700 -0.101 0.000 1.099 234 T CA -0.037 62.011 62.100 -0.085 0.000 1.063 234 T CB -0.717 68.104 68.868 -0.078 0.000 0.948 234 T HN 0.010 nan 8.240 nan 0.000 0.506 235 V N -0.952 118.867 119.914 -0.159 0.000 2.732 235 V HA 0.533 4.649 4.120 -0.007 0.000 0.310 235 V C -0.437 175.608 176.094 -0.080 0.000 1.053 235 V CA -1.273 60.932 62.300 -0.158 0.000 0.957 235 V CB 1.585 33.162 31.823 -0.410 0.000 1.018 235 V HN 0.092 nan 8.190 nan 0.000 0.452 236 D N 3.248 123.636 120.400 -0.021 0.000 2.348 236 D HA 0.076 4.711 4.640 -0.007 0.000 0.259 236 D C 0.613 176.919 176.300 0.009 0.000 1.296 236 D CA 0.035 54.034 54.000 -0.001 0.000 0.931 236 D CB 1.176 41.984 40.800 0.014 0.000 1.067 236 D HN 0.743 nan 8.370 nan 0.000 0.503 237 M N 3.510 123.106 119.600 -0.006 0.000 2.419 237 M HA 0.111 4.587 4.480 -0.007 0.000 0.264 237 M C 1.775 178.088 176.300 0.021 0.000 1.082 237 M CA 0.983 56.287 55.300 0.007 0.000 1.119 237 M CB -0.222 32.376 32.600 -0.003 0.000 1.398 237 M HN 0.376 nan 8.290 nan 0.000 0.453 238 G N -0.840 107.968 108.800 0.014 0.000 2.421 238 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.216 238 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.216 238 G C 1.379 176.281 174.900 0.002 0.000 1.171 238 G CA 1.106 46.212 45.100 0.009 0.000 0.775 238 G HN 0.372 nan 8.290 nan 0.000 0.543 239 V N 0.839 120.757 119.914 0.006 0.000 2.379 239 V HA -0.134 3.981 4.120 -0.007 0.000 0.245 239 V C 3.155 179.253 176.094 0.007 0.000 1.044 239 V CA 2.235 64.532 62.300 -0.004 0.000 1.036 239 V CB -0.801 31.022 31.823 -0.000 0.000 0.664 239 V HN 0.379 nan 8.190 nan 0.000 0.453 240 T N -0.168 114.425 114.554 0.064 0.000 2.665 240 T HA -0.258 4.088 4.350 -0.007 0.000 0.268 240 T C 1.790 176.513 174.700 0.039 0.000 1.035 240 T CA 1.962 64.130 62.100 0.113 0.000 1.151 240 T CB -0.251 68.739 68.868 0.204 0.000 0.862 240 T HN 0.588 nan 8.240 nan 0.000 0.438 241 E N 0.578 120.787 120.200 0.015 0.000 2.072 241 E HA -0.106 4.240 4.350 -0.007 0.000 0.191 241 E C 2.435 178.985 176.600 -0.084 0.000 0.985 241 E CA 0.723 57.105 56.400 -0.029 0.000 0.801 241 E CB -0.091 29.608 29.700 -0.001 0.000 0.750 241 E HN 0.561 nan 8.360 nan 0.000 0.452 242 E N 0.813 120.972 120.200 -0.069 0.000 2.049 242 E HA -0.225 4.120 4.350 -0.007 0.000 0.198 242 E C 2.255 178.772 176.600 -0.138 0.000 1.007 242 E CA 0.925 57.268 56.400 -0.096 0.000 0.809 242 E CB -0.116 29.536 29.700 -0.081 0.000 0.749 242 E HN 0.205 nan 8.360 nan 0.000 0.450 243 L N 0.267 121.408 121.223 -0.136 0.000 2.012 243 L HA -0.238 4.098 4.340 -0.007 0.000 0.210 243 L C 2.537 179.288 176.870 -0.198 0.000 1.073 243 L CA 1.298 56.023 54.840 -0.191 0.000 0.748 243 L CB -0.365 41.594 42.059 -0.166 0.000 0.891 243 L HN 0.154 nan 8.230 nan 0.000 0.431 244 A N -0.860 121.882 122.820 -0.130 0.000 1.902 244 A HA -0.235 4.081 4.320 -0.007 0.000 0.217 244 A C 2.241 179.703 177.584 -0.203 0.000 1.181 244 A CA 1.669 53.641 52.037 -0.109 0.000 0.623 244 A CB -0.369 18.604 19.000 -0.045 0.000 0.818 244 A HN 0.309 nan 8.150 nan 0.000 0.443 245 M N -1.226 118.238 119.600 -0.227 0.000 2.132 245 M HA -0.056 4.420 4.480 -0.007 0.000 0.263 245 M C 2.135 178.334 176.300 -0.168 0.000 1.065 245 M CA 1.149 56.310 55.300 -0.231 0.000 1.122 245 M CB -1.444 31.026 32.600 -0.216 0.000 1.365 245 M HN 0.423 nan 8.290 nan 0.000 0.411 246 L N 0.404 121.518 121.223 -0.182 0.000 2.017 246 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 246 L C 2.308 179.072 176.870 -0.178 0.000 1.073 246 L CA 1.821 56.557 54.840 -0.173 0.000 0.745 246 L CB -0.644 41.265 42.059 -0.251 0.000 0.894 246 L HN 0.245 nan 8.230 nan 0.000 0.432 247 M N -1.399 118.008 119.600 -0.322 0.000 2.132 247 M HA -0.103 4.373 4.480 -0.007 0.000 0.263 247 M C 2.162 178.186 176.300 -0.461 0.000 1.065 247 M CA 1.635 56.704 55.300 -0.385 0.000 1.122 247 M CB -1.079 31.102 32.600 -0.699 0.000 1.365 247 M HN 0.432 nan 8.290 nan 0.000 0.411 248 G N 0.056 108.539 108.800 -0.528 0.000 2.440 248 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.218 248 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.218 248 G C 1.352 176.318 174.900 0.110 0.000 1.154 248 G CA 1.087 46.116 45.100 -0.119 0.000 0.767 248 G HN 0.549 nan 8.290 nan 0.000 0.552 249 E N -0.623 119.626 120.200 0.081 0.000 2.031 249 E HA -0.222 4.123 4.350 -0.007 0.000 0.193 249 E C 2.118 178.905 176.600 0.312 0.000 0.994 249 E CA 1.093 57.599 56.400 0.177 0.000 0.800 249 E CB -0.353 29.455 29.700 0.180 0.000 0.752 249 E HN 0.512 nan 8.360 nan 0.000 0.447 250 Y N 0.220 120.647 120.300 0.212 0.000 2.181 250 Y HA -0.262 4.284 4.550 -0.007 0.000 0.288 250 Y C 1.946 178.009 175.900 0.271 0.000 1.146 250 Y CA 1.939 60.209 58.100 0.284 0.000 1.164 250 Y CB -0.590 37.987 38.460 0.194 0.000 0.982 250 Y HN 0.181 nan 8.280 nan 0.000 0.515 251 F N 1.050 121.053 119.950 0.088 0.000 2.126 251 F HA -0.260 4.264 4.527 -0.006 0.000 0.299 251 F C 2.419 178.231 175.800 0.020 0.000 1.096 251 F CA 2.282 60.307 58.000 0.042 0.000 1.255 251 F CB -0.464 38.696 39.000 0.266 0.000 0.997 251 F HN 0.191 nan 8.300 nan 0.000 0.479 252 Q N 0.123 120.056 119.800 0.220 0.000 2.187 252 Q HA -0.063 4.272 4.340 -0.007 0.000 0.199 252 Q C 2.045 178.105 176.000 0.101 0.000 0.957 252 Q CA 1.612 57.506 55.803 0.152 0.000 0.857 252 Q CB -0.485 28.387 28.738 0.223 0.000 0.929 252 Q HN 0.347 nan 8.270 nan 0.000 0.453 253 V N 0.705 120.670 119.914 0.085 0.000 2.295 253 V HA -0.326 3.789 4.120 -0.007 0.000 0.246 253 V C 2.268 178.249 176.094 -0.188 0.000 1.049 253 V CA 2.214 64.472 62.300 -0.069 0.000 1.024 253 V CB -0.662 30.954 31.823 -0.345 0.000 0.648 253 V HN 0.459 nan 8.190 nan 0.000 0.447 254 Q N -0.398 119.231 119.800 -0.285 0.000 2.062 254 Q HA -0.336 4.000 4.340 -0.007 0.000 0.209 254 Q C 2.142 177.952 176.000 -0.316 0.000 0.996 254 Q CA 2.388 57.968 55.803 -0.371 0.000 0.859 254 Q CB -0.367 28.066 28.738 -0.509 0.000 0.920 254 Q HN 0.728 nan 8.270 nan 0.000 0.415 255 D N 0.204 120.406 120.400 -0.330 0.000 2.123 255 D HA -0.185 4.451 4.640 -0.007 0.000 0.196 255 D C 1.289 177.541 176.300 -0.080 0.000 0.992 255 D CA 1.506 55.371 54.000 -0.225 0.000 0.833 255 D CB -0.001 40.687 40.800 -0.187 0.000 0.954 255 D HN 0.159 nan 8.370 nan 0.000 0.455 256 D N -0.631 119.763 120.400 -0.011 0.000 2.117 256 D HA -0.108 4.528 4.640 -0.007 0.000 0.197 256 D C 2.280 178.605 176.300 0.043 0.000 0.987 256 D CA 0.598 54.638 54.000 0.066 0.000 0.829 256 D CB -0.379 40.517 40.800 0.159 0.000 0.961 256 D HN 0.160 nan 8.370 nan 0.000 0.460 257 V N 0.854 120.755 119.914 -0.022 0.000 2.295 257 V HA -0.230 3.885 4.120 -0.007 0.000 0.246 257 V C 2.478 178.594 176.094 0.036 0.000 1.049 257 V CA 1.364 63.665 62.300 0.002 0.000 1.024 257 V CB -0.397 31.248 31.823 -0.297 0.000 0.648 257 V HN 0.216 nan 8.190 nan 0.000 0.447 258 M N -0.347 119.213 119.600 -0.067 0.000 2.213 258 M HA -0.213 4.262 4.480 -0.007 0.000 0.263 258 M C 1.964 178.249 176.300 -0.025 0.000 1.062 258 M CA 2.029 57.301 55.300 -0.046 0.000 1.105 258 M CB -0.625 31.915 32.600 -0.100 0.000 1.385 258 M HN 0.378 nan 8.290 nan 0.000 0.417 259 D N -0.437 119.948 120.400 -0.026 0.000 2.149 259 D HA -0.197 4.439 4.640 -0.007 0.000 0.198 259 D C 2.045 178.304 176.300 -0.069 0.000 0.990 259 D CA 1.239 55.225 54.000 -0.024 0.000 0.839 259 D CB 0.134 40.940 40.800 0.009 0.000 0.948 259 D HN 0.408 nan 8.370 nan 0.000 0.460 260 C N -1.376 117.850 119.300 -0.123 0.000 2.524 260 C HA 0.169 4.625 4.460 -0.007 0.000 0.284 260 C C 1.926 176.614 174.990 -0.503 0.000 1.346 260 C CA 0.004 58.798 59.018 -0.374 0.000 1.739 260 C CB -1.167 26.242 27.740 -0.551 0.000 2.119 260 C HN 0.319 nan 8.230 nan 0.000 0.501 261 F N 0.335 120.285 119.950 0.000 0.000 2.717 261 F HA 0.268 4.788 4.527 -0.011 0.000 0.297 261 F C 1.225 177.004 175.800 -0.034 0.000 1.113 261 F CA 0.304 58.295 58.000 -0.016 0.000 1.319 261 F CB -0.438 38.545 39.000 -0.029 0.000 1.097 261 F HN -0.082 nan 8.300 nan 0.000 0.595 262 T N 3.700 118.304 114.554 0.085 0.000 2.749 262 T HA 0.231 4.577 4.350 -0.007 0.000 0.295 262 T C -2.417 172.290 174.700 0.012 0.000 0.936 262 T CA -1.375 60.745 62.100 0.033 0.000 1.060 262 T CB 0.799 69.663 68.868 -0.005 0.000 0.904 262 T HN -0.282 nan 8.240 nan 0.000 0.500 263 P HA -0.007 nan 4.420 nan 0.000 0.257 263 P C -1.911 175.386 177.300 -0.005 0.000 1.153 263 P CA -0.902 62.200 63.100 0.003 0.000 0.762 263 P CB 0.073 31.776 31.700 0.004 0.000 0.743 264 P HA -0.206 nan 4.420 nan 0.000 0.216 264 P C 1.136 178.432 177.300 -0.007 0.000 1.150 264 P CA 1.484 64.578 63.100 -0.009 0.000 0.843 264 P CB 0.056 31.748 31.700 -0.012 0.000 0.787 265 E N -1.076 119.120 120.200 -0.006 0.000 2.153 265 E HA -0.169 4.177 4.350 -0.007 0.000 0.194 265 E C 2.118 178.715 176.600 -0.005 0.000 0.988 265 E CA 0.956 57.353 56.400 -0.005 0.000 0.811 265 E CB -0.473 29.224 29.700 -0.005 0.000 0.746 265 E HN 0.212 nan 8.360 nan 0.000 0.466 266 R N -0.221 120.275 120.500 -0.006 0.000 2.112 266 R HA 0.040 4.376 4.340 -0.007 0.000 0.216 266 R C 1.944 178.237 176.300 -0.011 0.000 1.080 266 R CA 0.349 56.444 56.100 -0.009 0.000 0.996 266 R CB -0.071 30.222 30.300 -0.011 0.000 0.902 266 R HN 0.160 nan 8.270 nan 0.000 0.449 267 L N -0.061 121.155 121.223 -0.011 0.000 2.109 267 L HA 0.176 4.512 4.340 -0.007 0.000 0.207 267 L C 1.291 178.159 176.870 -0.003 0.000 1.086 267 L CA 2.253 57.085 54.840 -0.012 0.000 0.760 267 L CB -0.128 41.922 42.059 -0.014 0.000 0.910 267 L HN 0.521 nan 8.230 nan 0.000 0.437 268 G N -0.817 107.983 108.800 0.000 0.000 2.175 268 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.244 268 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.244 268 G C 0.297 175.206 174.900 0.015 0.000 0.982 268 G CA 0.440 45.544 45.100 0.007 0.000 0.641 268 G HN 0.592 nan 8.290 nan 0.000 0.527 269 K N -0.880 119.527 120.400 0.012 0.000 2.546 269 K HA 0.725 5.040 4.320 -0.007 0.000 0.264 269 K C -0.797 175.809 176.600 0.010 0.000 0.937 269 K CA -1.087 55.212 56.287 0.020 0.000 0.833 269 K CB 2.372 34.893 32.500 0.036 0.000 1.378 269 K HN 0.209 nan 8.250 nan 0.000 0.432 270 V N 1.773 121.693 119.914 0.010 0.000 2.546 270 V HA 0.350 4.466 4.120 -0.007 0.000 0.284 270 V C 0.834 176.930 176.094 0.002 0.000 1.050 270 V CA -0.117 62.182 62.300 -0.001 0.000 0.981 270 V CB 1.273 33.092 31.823 -0.007 0.000 0.990 270 V HN 0.896 nan 8.190 nan 0.000 0.474 271 G N 2.444 111.236 108.800 -0.013 0.000 2.442 271 G HA2 0.415 4.371 3.960 -0.007 0.000 0.249 271 G HA3 0.415 4.371 3.960 -0.007 0.000 0.249 271 G C 0.717 175.607 174.900 -0.017 0.000 1.263 271 G CA 0.468 45.559 45.100 -0.015 0.000 0.846 271 G HN 0.945 nan 8.290 nan 0.000 0.555 272 T N -1.734 112.818 114.554 -0.003 0.000 3.041 272 T HA 0.111 4.457 4.350 -0.007 0.000 0.276 272 T C 1.083 175.771 174.700 -0.021 0.000 0.948 272 T CA 0.259 62.352 62.100 -0.012 0.000 0.885 272 T CB 0.372 69.249 68.868 0.015 0.000 1.175 272 T HN 0.285 nan 8.240 nan 0.000 0.529 273 D N 2.146 122.552 120.400 0.010 0.000 2.133 273 D HA -0.046 4.590 4.640 -0.007 0.000 0.195 273 D C 1.821 178.105 176.300 -0.027 0.000 0.997 273 D CA 1.093 55.121 54.000 0.046 0.000 0.840 273 D CB -0.195 40.675 40.800 0.116 0.000 0.947 273 D HN 0.440 nan 8.370 nan 0.000 0.452 274 I N 0.486 121.000 120.570 -0.093 0.000 2.113 274 I HA -0.310 3.856 4.170 -0.007 0.000 0.238 274 I C 2.397 178.210 176.117 -0.508 0.000 1.070 274 I CA 1.166 62.260 61.300 -0.344 0.000 1.332 274 I CB -0.194 37.681 38.000 -0.208 0.000 1.044 274 I HN -0.095 nan 8.210 nan 0.000 0.402 275 Q N 0.545 120.181 119.800 -0.274 0.000 2.152 275 Q HA -0.232 4.103 4.340 -0.007 0.000 0.206 275 Q C 1.410 177.297 176.000 -0.187 0.000 0.985 275 Q CA 1.602 57.277 55.803 -0.213 0.000 0.863 275 Q CB -0.244 28.422 28.738 -0.120 0.000 0.904 275 Q HN 0.426 nan 8.270 nan 0.000 0.422 276 D N -0.920 119.396 120.400 -0.140 0.000 2.340 276 D HA 0.226 4.862 4.640 -0.007 0.000 0.220 276 D C -0.139 176.119 176.300 -0.070 0.000 1.039 276 D CA 0.710 54.669 54.000 -0.069 0.000 0.866 276 D CB 0.048 40.846 40.800 -0.004 0.000 0.913 276 D HN 0.238 nan 8.370 nan 0.000 0.523 277 A N 0.672 123.363 122.820 -0.215 0.000 2.687 277 A HA -0.244 4.072 4.320 -0.007 0.000 0.299 277 A C 0.314 178.131 177.584 0.388 0.000 1.497 277 A CA 0.562 52.535 52.037 -0.107 0.000 0.751 277 A CB -1.517 17.496 19.000 0.021 0.000 1.048 277 A HN -0.002 nan 8.150 nan 0.000 0.464 278 K N -0.595 119.996 120.400 0.318 0.000 2.237 278 K HA 0.229 4.545 4.320 -0.007 0.000 0.270 278 K C 0.685 177.469 176.600 0.306 0.000 1.015 278 K CA -0.243 56.223 56.287 0.298 0.000 0.949 278 K CB 0.903 33.520 32.500 0.195 0.000 0.976 278 K HN 0.794 nan 8.250 nan 0.000 0.472 279 C N 4.277 123.513 119.300 -0.108 0.000 3.031 279 C HA 0.072 4.527 4.460 -0.007 0.000 0.489 279 C C 0.986 175.946 174.990 -0.050 0.000 1.020 279 C CA -0.345 58.299 59.018 -0.623 0.000 1.104 279 C CB -2.503 24.768 27.740 -0.783 0.000 1.470 279 C HN 0.676 nan 8.230 nan 0.000 0.583 280 S N 2.730 118.462 115.700 0.053 0.000 2.634 280 S HA 0.191 4.657 4.470 -0.007 0.000 0.261 280 S C 0.679 175.071 174.600 -0.346 0.000 1.271 280 S CA -0.465 57.781 58.200 0.077 0.000 0.985 280 S CB 0.366 63.658 63.200 0.154 0.000 0.968 280 S HN 0.879 nan 8.310 nan 0.000 0.568 281 W N 1.162 122.017 121.300 -0.741 0.000 2.335 281 W HA -0.072 4.584 4.660 -0.008 0.000 0.311 281 W C 1.740 177.945 176.519 -0.523 0.000 1.213 281 W CA 1.352 58.106 57.345 -0.985 0.000 1.274 281 W CB -0.582 28.497 29.460 -0.635 0.000 1.148 281 W HN 0.673 nan 8.180 nan 0.000 0.498 282 L N 0.295 121.341 121.223 -0.294 0.000 2.046 282 L HA -0.208 4.127 4.340 -0.007 0.000 0.208 282 L C 2.723 179.198 176.870 -0.659 0.000 1.077 282 L CA 1.475 55.954 54.840 -0.602 0.000 0.747 282 L CB -1.430 40.228 42.059 -0.668 0.000 0.896 282 L HN 0.104 nan 8.230 nan 0.000 0.432 283 A N 0.161 122.813 122.820 -0.281 0.000 1.858 283 A HA -0.170 4.145 4.320 -0.007 0.000 0.216 283 A C 2.356 179.831 177.584 -0.183 0.000 1.190 283 A CA 2.023 54.021 52.037 -0.065 0.000 0.617 283 A CB -0.991 18.154 19.000 0.242 0.000 0.827 283 A HN 0.306 nan 8.150 nan 0.000 0.443 284 V N -2.342 117.404 119.914 -0.280 0.000 2.295 284 V HA -0.196 3.920 4.120 -0.007 0.000 0.246 284 V C 2.190 178.053 176.094 -0.384 0.000 1.049 284 V CA 2.800 64.939 62.300 -0.268 0.000 1.024 284 V CB -1.921 29.732 31.823 -0.284 0.000 0.648 284 V HN 0.434 nan 8.190 nan 0.000 0.447 285 T N 0.453 114.615 114.554 -0.654 0.000 2.821 285 T HA -0.066 4.279 4.350 -0.007 0.000 0.267 285 T C 1.547 175.991 174.700 -0.427 0.000 1.046 285 T CA 1.961 63.654 62.100 -0.679 0.000 1.139 285 T CB -0.499 67.613 68.868 -1.259 0.000 0.871 285 T HN 0.621 nan 8.240 nan 0.000 0.454 286 F N 1.885 121.523 119.950 -0.519 0.000 2.113 286 F HA 0.018 4.541 4.527 -0.007 0.000 0.297 286 F C 1.862 177.447 175.800 -0.358 0.000 1.103 286 F CA 1.135 58.916 58.000 -0.365 0.000 1.248 286 F CB -0.458 38.382 39.000 -0.268 0.000 0.999 286 F HN 0.005 nan 8.300 nan 0.000 0.475 287 L N 0.274 121.275 121.223 -0.370 0.000 2.131 287 L HA -0.178 4.158 4.340 -0.007 0.000 0.210 287 L C 2.796 179.450 176.870 -0.359 0.000 1.092 287 L CA 1.045 55.612 54.840 -0.455 0.000 0.759 287 L CB -1.187 40.664 42.059 -0.346 0.000 0.903 287 L HN 0.294 nan 8.230 nan 0.000 0.435 288 A N 0.892 123.539 122.820 -0.289 0.000 2.019 288 A HA -0.205 4.110 4.320 -0.007 0.000 0.219 288 A C 2.259 179.704 177.584 -0.232 0.000 1.164 288 A CA 1.998 53.903 52.037 -0.219 0.000 0.644 288 A CB -0.295 18.592 19.000 -0.188 0.000 0.805 288 A HN 0.583 nan 8.150 nan 0.000 0.449 289 K N -1.655 118.560 120.400 -0.309 0.000 2.380 289 K HA 0.544 4.859 4.320 -0.007 0.000 0.198 289 K C 0.634 177.030 176.600 -0.340 0.000 1.070 289 K CA 0.439 56.563 56.287 -0.271 0.000 1.040 289 K CB 0.052 32.414 32.500 -0.229 0.000 0.903 289 K HN 0.220 nan 8.250 nan 0.000 0.549 290 A N 2.180 124.678 122.820 -0.536 0.000 2.386 290 A HA 0.298 4.614 4.320 -0.007 0.000 0.248 290 A C 0.366 177.747 177.584 -0.338 0.000 1.082 290 A CA -0.152 51.514 52.037 -0.618 0.000 0.789 290 A CB 0.314 18.624 19.000 -1.151 0.000 1.025 290 A HN 0.504 nan 8.150 nan 0.000 0.490 291 S N 1.604 117.161 115.700 -0.238 0.000 2.600 291 S HA 0.174 4.639 4.470 -0.007 0.000 0.265 291 S C 1.145 175.672 174.600 -0.122 0.000 1.325 291 S CA 0.095 58.211 58.200 -0.139 0.000 1.002 291 S CB 0.917 64.066 63.200 -0.086 0.000 0.921 291 S HN 0.696 nan 8.310 nan 0.000 0.554 292 S N 1.579 117.232 115.700 -0.079 0.000 2.387 292 S HA -0.139 4.327 4.470 -0.007 0.000 0.230 292 S C 2.236 176.821 174.600 -0.025 0.000 1.035 292 S CA 1.314 59.483 58.200 -0.051 0.000 1.014 292 S CB -1.087 62.094 63.200 -0.033 0.000 0.836 292 S HN 0.912 nan 8.310 nan 0.000 0.466 293 A N 1.169 123.978 122.820 -0.018 0.000 1.902 293 A HA -0.181 4.135 4.320 -0.007 0.000 0.217 293 A C 2.113 179.717 177.584 0.034 0.000 1.181 293 A CA 1.481 53.523 52.037 0.008 0.000 0.623 293 A CB -0.612 18.392 19.000 0.006 0.000 0.818 293 A HN 0.544 nan 8.150 nan 0.000 0.443 294 Q N -0.601 119.215 119.800 0.026 0.000 2.119 294 Q HA -0.085 4.251 4.340 -0.007 0.000 0.201 294 Q C 2.120 178.232 176.000 0.187 0.000 0.972 294 Q CA 1.482 57.355 55.803 0.117 0.000 0.847 294 Q CB -0.272 28.502 28.738 0.061 0.000 0.903 294 Q HN 0.496 nan 8.270 nan 0.000 0.433 295 V N 0.907 120.840 119.914 0.031 0.000 2.343 295 V HA -0.285 3.830 4.120 -0.007 0.000 0.247 295 V C 2.258 178.423 176.094 0.117 0.000 1.051 295 V CA 1.788 64.114 62.300 0.043 0.000 1.036 295 V CB -0.987 30.792 31.823 -0.073 0.000 0.654 295 V HN 0.397 nan 8.190 nan 0.000 0.451 296 A N -0.450 122.416 122.820 0.076 0.000 1.883 296 A HA -0.300 4.015 4.320 -0.007 0.000 0.217 296 A C 2.292 179.927 177.584 0.086 0.000 1.186 296 A CA 2.171 54.252 52.037 0.073 0.000 0.624 296 A CB -0.551 18.476 19.000 0.045 0.000 0.822 296 A HN 0.607 nan 8.150 nan 0.000 0.444 297 E N -1.427 118.831 120.200 0.097 0.000 2.077 297 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 297 E C 1.760 178.403 176.600 0.071 0.000 0.989 297 E CA 1.203 57.648 56.400 0.076 0.000 0.800 297 E CB -0.244 29.503 29.700 0.078 0.000 0.746 297 E HN 0.622 nan 8.360 nan 0.000 0.452 298 F N 1.764 121.690 119.950 -0.041 0.000 2.043 298 F HA -0.243 4.279 4.527 -0.009 0.000 0.297 298 F C 2.079 177.792 175.800 -0.145 0.000 1.121 298 F CA 1.894 59.806 58.000 -0.147 0.000 1.199 298 F CB -0.077 38.846 39.000 -0.129 0.000 0.968 298 F HN -0.146 nan 8.300 nan 0.000 0.478 299 K N 0.112 120.540 120.400 0.047 0.000 2.113 299 K HA -0.186 4.129 4.320 -0.007 0.000 0.208 299 K C 2.146 178.745 176.600 -0.001 0.000 1.047 299 K CA 1.275 57.571 56.287 0.016 0.000 0.928 299 K CB -0.549 32.042 32.500 0.153 0.000 0.716 299 K HN 0.414 nan 8.250 nan 0.000 0.446 300 A N 1.021 123.836 122.820 -0.008 0.000 2.119 300 A HA -0.071 4.245 4.320 -0.007 0.000 0.217 300 A C 1.446 178.995 177.584 -0.058 0.000 1.153 300 A CA 1.118 53.146 52.037 -0.016 0.000 0.692 300 A CB -0.027 18.971 19.000 -0.003 0.000 0.799 300 A HN 0.255 nan 8.150 nan 0.000 0.458 301 N N -2.594 116.033 118.700 -0.121 0.000 2.193 301 N HA 0.098 4.834 4.740 -0.007 0.000 0.210 301 N C -0.758 174.631 175.510 -0.203 0.000 1.215 301 N CA -0.066 52.892 53.050 -0.152 0.000 0.901 301 N CB 0.440 38.834 38.487 -0.155 0.000 1.060 301 N HN 0.462 nan 8.380 nan 0.000 0.508 302 Y N 1.426 121.447 120.300 -0.465 0.000 2.304 302 Y HA 0.411 4.954 4.550 -0.011 0.000 0.328 302 Y C 1.264 177.028 175.900 -0.227 0.000 1.123 302 Y CA 0.569 58.352 58.100 -0.528 0.000 1.218 302 Y CB 0.906 38.713 38.460 -1.088 0.000 1.207 302 Y HN 0.303 nan 8.280 nan 0.000 0.495 303 G N 3.004 111.439 108.800 -0.608 0.000 2.171 303 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.238 303 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.238 303 G C -0.300 174.474 174.900 -0.209 0.000 1.039 303 G CA 0.337 45.208 45.100 -0.382 0.000 0.759 303 G HN 0.962 nan 8.290 nan 0.000 0.501 304 S N -1.422 114.152 115.700 -0.210 0.000 2.542 304 S HA 0.723 5.189 4.470 -0.007 0.000 0.293 304 S C 1.443 175.965 174.600 -0.129 0.000 1.089 304 S CA 0.536 58.655 58.200 -0.134 0.000 0.961 304 S CB 1.649 64.784 63.200 -0.108 0.000 1.062 304 S HN 1.355 nan 8.310 nan 0.000 0.483 305 G N 1.469 110.215 108.800 -0.090 0.000 2.534 305 G HA2 0.010 3.966 3.960 -0.007 0.000 0.217 305 G HA3 0.010 3.966 3.960 -0.007 0.000 0.217 305 G C 0.388 175.244 174.900 -0.073 0.000 1.128 305 G CA 0.131 45.185 45.100 -0.076 0.000 0.784 305 G HN 0.778 nan 8.290 nan 0.000 0.542 306 D N 0.549 120.906 120.400 -0.072 0.000 2.472 306 D HA 0.093 4.728 4.640 -0.007 0.000 0.248 306 D C 1.428 177.684 176.300 -0.073 0.000 1.174 306 D CA 0.104 54.065 54.000 -0.064 0.000 0.883 306 D CB 1.021 41.786 40.800 -0.059 0.000 1.149 306 D HN -0.016 nan 8.370 nan 0.000 0.488 307 S N 2.882 118.545 115.700 -0.062 0.000 2.423 307 S HA -0.182 4.283 4.470 -0.007 0.000 0.231 307 S C 1.550 176.109 174.600 -0.069 0.000 1.014 307 S CA 1.267 59.428 58.200 -0.066 0.000 0.965 307 S CB -0.019 63.150 63.200 -0.052 0.000 0.785 307 S HN 0.725 nan 8.310 nan 0.000 0.495 308 E N 1.532 121.696 120.200 -0.061 0.000 2.076 308 E HA -0.040 4.305 4.350 -0.007 0.000 0.190 308 E C 1.815 178.369 176.600 -0.076 0.000 0.979 308 E CA 0.766 57.130 56.400 -0.059 0.000 0.807 308 E CB -0.265 29.407 29.700 -0.046 0.000 0.761 308 E HN 0.272 nan 8.360 nan 0.000 0.454 309 K N 0.959 121.309 120.400 -0.084 0.000 2.044 309 K HA -0.157 4.158 4.320 -0.007 0.000 0.210 309 K C 2.275 178.790 176.600 -0.141 0.000 1.049 309 K CA 1.760 57.983 56.287 -0.107 0.000 0.927 309 K CB -0.363 32.073 32.500 -0.108 0.000 0.713 309 K HN 0.022 nan 8.250 nan 0.000 0.443 310 V N 1.371 121.201 119.914 -0.141 0.000 2.287 310 V HA -0.292 3.824 4.120 -0.007 0.000 0.248 310 V C 2.381 178.376 176.094 -0.164 0.000 1.053 310 V CA 2.138 64.340 62.300 -0.163 0.000 1.027 310 V CB -0.763 30.976 31.823 -0.141 0.000 0.646 310 V HN 0.408 nan 8.190 nan 0.000 0.447 311 A N -0.474 122.272 122.820 -0.123 0.000 1.972 311 A HA -0.202 4.114 4.320 -0.007 0.000 0.219 311 A C 2.368 179.887 177.584 -0.109 0.000 1.169 311 A CA 2.311 54.285 52.037 -0.104 0.000 0.635 311 A CB -0.851 18.109 19.000 -0.067 0.000 0.810 311 A HN 0.534 nan 8.150 nan 0.000 0.446 312 T N -0.120 114.364 114.554 -0.117 0.000 2.674 312 T HA -0.142 4.204 4.350 -0.007 0.000 0.265 312 T C 1.906 176.494 174.700 -0.187 0.000 1.039 312 T CA 1.697 63.727 62.100 -0.116 0.000 1.150 312 T CB -0.594 68.214 68.868 -0.101 0.000 0.864 312 T HN 0.173 nan 8.240 nan 0.000 0.427 313 V N 1.553 121.304 119.914 -0.271 0.000 2.282 313 V HA -0.248 3.867 4.120 -0.007 0.000 0.249 313 V C 2.607 178.318 176.094 -0.639 0.000 1.057 313 V CA 2.110 64.122 62.300 -0.481 0.000 1.032 313 V CB -0.671 30.886 31.823 -0.443 0.000 0.645 313 V HN 0.334 nan 8.190 nan 0.000 0.447 314 R N -0.133 120.128 120.500 -0.399 0.000 2.083 314 R HA -0.196 4.140 4.340 -0.007 0.000 0.237 314 R C 2.572 178.872 176.300 -0.001 0.000 1.137 314 R CA 1.885 57.850 56.100 -0.224 0.000 0.951 314 R CB -0.367 29.831 30.300 -0.170 0.000 0.851 314 R HN 0.372 nan 8.270 nan 0.000 0.434 315 R N 0.253 120.733 120.500 -0.034 0.000 2.083 315 R HA -0.150 4.186 4.340 -0.007 0.000 0.237 315 R C 2.334 178.665 176.300 0.050 0.000 1.137 315 R CA 1.916 58.035 56.100 0.031 0.000 0.951 315 R CB -0.434 29.866 30.300 0.000 0.000 0.851 315 R HN 0.290 nan 8.270 nan 0.000 0.434 316 L N -0.292 120.905 121.223 -0.042 0.000 2.013 316 L HA -0.271 4.064 4.340 -0.007 0.000 0.212 316 L C 2.484 179.443 176.870 0.149 0.000 1.073 316 L CA 1.397 56.237 54.840 -0.001 0.000 0.753 316 L CB -0.713 41.201 42.059 -0.243 0.000 0.890 316 L HN 0.232 nan 8.230 nan 0.000 0.432 317 Y N 0.808 121.077 120.300 -0.050 0.000 2.128 317 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 317 Y C 2.724 178.729 175.900 0.176 0.000 1.154 317 Y CA 1.581 59.741 58.100 0.100 0.000 1.149 317 Y CB -0.998 37.611 38.460 0.247 0.000 0.976 317 Y HN 0.472 nan 8.280 nan 0.000 0.505 318 E N -0.270 120.133 120.200 0.339 0.000 2.216 318 E HA -0.145 4.201 4.350 -0.007 0.000 0.192 318 E C 1.722 178.399 176.600 0.129 0.000 0.988 318 E CA 1.146 57.645 56.400 0.164 0.000 0.834 318 E CB -0.442 29.335 29.700 0.129 0.000 0.772 318 E HN 0.487 nan 8.360 nan 0.000 0.479 319 E N 0.883 121.175 120.200 0.153 0.000 2.110 319 E HA -0.119 4.227 4.350 -0.007 0.000 0.193 319 E C 1.655 178.336 176.600 0.134 0.000 0.988 319 E CA 1.086 57.563 56.400 0.128 0.000 0.804 319 E CB -0.059 29.720 29.700 0.132 0.000 0.745 319 E HN 0.427 nan 8.360 nan 0.000 0.458 320 A N 1.161 124.102 122.820 0.201 0.000 2.302 320 A HA 0.009 4.325 4.320 -0.007 0.000 0.219 320 A C 0.170 177.813 177.584 0.098 0.000 1.243 320 A CA 0.292 52.423 52.037 0.158 0.000 0.856 320 A CB 0.015 19.169 19.000 0.258 0.000 0.893 320 A HN 0.229 nan 8.150 nan 0.000 0.491 321 D N -1.097 119.356 120.400 0.088 0.000 2.697 321 D HA -0.158 4.477 4.640 -0.007 0.000 0.238 321 D C 0.623 176.964 176.300 0.068 0.000 1.152 321 D CA 0.400 54.435 54.000 0.059 0.000 0.666 321 D CB -1.219 39.606 40.800 0.042 0.000 1.037 321 D HN 0.255 nan 8.370 nan 0.000 0.423 322 L N 0.485 121.755 121.223 0.078 0.000 2.056 322 L HA -0.168 4.167 4.340 -0.007 0.000 0.207 322 L C 2.621 179.602 176.870 0.184 0.000 1.078 322 L CA 2.411 57.307 54.840 0.093 0.000 0.749 322 L CB -1.147 40.940 42.059 0.047 0.000 0.901 322 L HN 0.568 nan 8.230 nan 0.000 0.433 323 Q N -0.434 119.403 119.800 0.061 0.000 2.234 323 Q HA -0.109 4.226 4.340 -0.007 0.000 0.206 323 Q C 1.948 178.042 176.000 0.157 0.000 0.980 323 Q CA 1.864 57.708 55.803 0.068 0.000 0.869 323 Q CB -1.048 27.628 28.738 -0.103 0.000 0.912 323 Q HN 0.322 nan 8.270 nan 0.000 0.436 324 G N 0.687 109.558 108.800 0.119 0.000 2.402 324 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.216 324 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.216 324 G C 0.969 175.966 174.900 0.162 0.000 1.162 324 G CA 0.800 45.968 45.100 0.113 0.000 0.777 324 G HN 0.369 nan 8.290 nan 0.000 0.539 325 D N -0.613 119.916 120.400 0.216 0.000 2.178 325 D HA -0.103 4.533 4.640 -0.007 0.000 0.202 325 D C 1.868 178.436 176.300 0.448 0.000 0.974 325 D CA 0.632 54.810 54.000 0.297 0.000 0.841 325 D CB -0.267 40.690 40.800 0.262 0.000 0.953 325 D HN 0.410 nan 8.370 nan 0.000 0.478 326 Y N 1.570 122.081 120.300 0.351 0.000 2.163 326 Y HA -0.195 4.352 4.550 -0.006 0.000 0.288 326 Y C 2.201 178.180 175.900 0.132 0.000 1.136 326 Y CA 1.053 59.230 58.100 0.129 0.000 1.147 326 Y CB -0.374 38.069 38.460 -0.030 0.000 0.987 326 Y HN -0.221 nan 8.280 nan 0.000 0.509 327 V N 0.651 120.602 119.914 0.062 0.000 2.332 327 V HA -0.368 3.748 4.120 -0.007 0.000 0.248 327 V C 2.650 178.722 176.094 -0.037 0.000 1.055 327 V CA 2.007 64.294 62.300 -0.022 0.000 1.038 327 V CB -1.583 30.280 31.823 0.068 0.000 0.651 327 V HN 0.586 nan 8.190 nan 0.000 0.450 328 A N -1.277 121.568 122.820 0.042 0.000 1.968 328 A HA -0.209 4.106 4.320 -0.007 0.000 0.217 328 A C 2.128 179.748 177.584 0.059 0.000 1.169 328 A CA 1.730 53.800 52.037 0.054 0.000 0.638 328 A CB -0.637 18.418 19.000 0.090 0.000 0.812 328 A HN 0.668 nan 8.150 nan 0.000 0.446 329 Y N 0.629 120.902 120.300 -0.046 0.000 2.163 329 Y HA -0.144 4.402 4.550 -0.007 0.000 0.288 329 Y C 2.231 178.063 175.900 -0.112 0.000 1.136 329 Y CA 2.051 60.122 58.100 -0.048 0.000 1.147 329 Y CB -0.396 38.050 38.460 -0.024 0.000 0.987 329 Y HN 0.478 nan 8.280 nan 0.000 0.509 330 E N 0.185 120.180 120.200 -0.342 0.000 2.085 330 E HA -0.239 4.107 4.350 -0.007 0.000 0.194 330 E C 2.200 178.687 176.600 -0.188 0.000 0.994 330 E CA 1.306 57.529 56.400 -0.295 0.000 0.801 330 E CB -0.337 29.210 29.700 -0.254 0.000 0.743 330 E HN 0.577 nan 8.360 nan 0.000 0.453 331 A N 0.963 123.712 122.820 -0.118 0.000 1.929 331 A HA 0.013 4.329 4.320 -0.007 0.000 0.216 331 A C 2.380 179.878 177.584 -0.144 0.000 1.176 331 A CA 1.495 53.487 52.037 -0.075 0.000 0.628 331 A CB -0.662 18.320 19.000 -0.031 0.000 0.816 331 A HN 0.412 nan 8.150 nan 0.000 0.444 332 A N -0.423 122.296 122.820 -0.168 0.000 1.902 332 A HA 0.009 4.325 4.320 -0.007 0.000 0.217 332 A C 2.225 179.641 177.584 -0.280 0.000 1.181 332 A CA 1.777 53.708 52.037 -0.177 0.000 0.623 332 A CB -0.895 18.039 19.000 -0.110 0.000 0.818 332 A HN 0.351 nan 8.150 nan 0.000 0.443 333 V N -0.086 119.567 119.914 -0.435 0.000 2.261 333 V HA -0.262 3.854 4.120 -0.007 0.000 0.246 333 V C 3.092 178.884 176.094 -0.504 0.000 1.047 333 V CA 2.014 64.000 62.300 -0.522 0.000 1.015 333 V CB -1.386 30.001 31.823 -0.727 0.000 0.642 333 V HN 0.620 nan 8.190 nan 0.000 0.446 334 A N -0.169 122.416 122.820 -0.391 0.000 1.892 334 A HA -0.341 3.974 4.320 -0.007 0.000 0.218 334 A C 2.303 179.661 177.584 -0.378 0.000 1.188 334 A CA 2.343 54.162 52.037 -0.363 0.000 0.631 334 A CB -0.700 18.125 19.000 -0.292 0.000 0.822 334 A HN 0.690 nan 8.150 nan 0.000 0.447 335 E N -0.337 119.697 120.200 -0.277 0.000 2.065 335 E HA -0.330 4.016 4.350 -0.007 0.000 0.201 335 E C 2.122 178.568 176.600 -0.257 0.000 1.016 335 E CA 1.908 58.173 56.400 -0.224 0.000 0.818 335 E CB -0.280 29.321 29.700 -0.165 0.000 0.749 335 E HN 0.788 nan 8.360 nan 0.000 0.453 336 Q N -0.140 119.486 119.800 -0.291 0.000 2.123 336 Q HA -0.087 4.249 4.340 -0.007 0.000 0.199 336 Q C 2.388 178.169 176.000 -0.366 0.000 0.966 336 Q CA 1.328 56.963 55.803 -0.281 0.000 0.845 336 Q CB 0.206 28.790 28.738 -0.257 0.000 0.907 336 Q HN 0.210 nan 8.270 nan 0.000 0.439 337 V N 0.915 120.500 119.914 -0.548 0.000 2.295 337 V HA -0.279 3.837 4.120 -0.007 0.000 0.246 337 V C 1.997 177.754 176.094 -0.561 0.000 1.049 337 V CA 1.829 63.688 62.300 -0.736 0.000 1.024 337 V CB -0.349 30.602 31.823 -1.452 0.000 0.648 337 V HN 0.212 nan 8.190 nan 0.000 0.447 338 K N 0.012 120.131 120.400 -0.469 0.000 2.063 338 K HA -0.184 4.132 4.320 -0.007 0.000 0.208 338 K C 2.178 178.643 176.600 -0.224 0.000 1.048 338 K CA 1.595 57.700 56.287 -0.303 0.000 0.928 338 K CB -0.271 32.091 32.500 -0.229 0.000 0.713 338 K HN 0.511 nan 8.250 nan 0.000 0.442 339 E N 0.053 120.126 120.200 -0.212 0.000 2.051 339 E HA -0.185 4.161 4.350 -0.007 0.000 0.192 339 E C 1.937 178.446 176.600 -0.152 0.000 0.991 339 E CA 1.246 57.551 56.400 -0.159 0.000 0.799 339 E CB -0.073 29.540 29.700 -0.146 0.000 0.748 339 E HN 0.200 nan 8.360 nan 0.000 0.449 340 L N 0.594 121.704 121.223 -0.188 0.000 2.093 340 L HA -0.173 4.162 4.340 -0.007 0.000 0.208 340 L C 2.406 179.188 176.870 -0.147 0.000 1.085 340 L CA 0.729 55.472 54.840 -0.161 0.000 0.755 340 L CB -0.251 41.695 42.059 -0.188 0.000 0.904 340 L HN 0.180 nan 8.230 nan 0.000 0.435 341 I N -0.494 119.964 120.570 -0.187 0.000 2.226 341 I HA -0.244 3.921 4.170 -0.007 0.000 0.245 341 I C 2.526 178.580 176.117 -0.105 0.000 1.100 341 I CA 1.036 62.241 61.300 -0.158 0.000 1.374 341 I CB -0.252 37.636 38.000 -0.186 0.000 1.057 341 I HN 0.288 nan 8.210 nan 0.000 0.413 342 E N 1.055 121.194 120.200 -0.103 0.000 2.106 342 E HA -0.174 4.172 4.350 -0.007 0.000 0.192 342 E C 2.072 178.640 176.600 -0.054 0.000 0.984 342 E CA 0.925 57.282 56.400 -0.072 0.000 0.806 342 E CB -0.248 29.408 29.700 -0.073 0.000 0.750 342 E HN 0.485 nan 8.360 nan 0.000 0.458 343 K N 0.436 120.800 120.400 -0.060 0.000 2.152 343 K HA -0.137 4.179 4.320 -0.007 0.000 0.206 343 K C 2.182 178.769 176.600 -0.021 0.000 1.048 343 K CA 0.641 56.903 56.287 -0.041 0.000 0.933 343 K CB -0.186 32.286 32.500 -0.048 0.000 0.721 343 K HN 0.046 nan 8.250 nan 0.000 0.447 344 L N 1.246 122.457 121.223 -0.020 0.000 2.131 344 L HA -0.044 4.292 4.340 -0.007 0.000 0.206 344 L C 2.411 179.299 176.870 0.030 0.000 1.087 344 L CA 1.319 56.173 54.840 0.023 0.000 0.767 344 L CB -0.318 41.753 42.059 0.021 0.000 0.917 344 L HN 0.009 nan 8.230 nan 0.000 0.441 345 R N -1.094 119.404 120.500 -0.003 0.000 2.139 345 R HA -0.203 4.133 4.340 -0.007 0.000 0.243 345 R C 2.151 178.455 176.300 0.006 0.000 1.145 345 R CA 1.438 57.538 56.100 -0.001 0.000 0.976 345 R CB -0.290 29.997 30.300 -0.021 0.000 0.866 345 R HN 0.256 nan 8.270 nan 0.000 0.449 346 L N -0.513 120.710 121.223 0.000 0.000 2.013 346 L HA -0.291 4.045 4.340 -0.007 0.000 0.212 346 L C 2.130 179.004 176.870 0.007 0.000 1.073 346 L CA 1.797 56.636 54.840 -0.000 0.000 0.753 346 L CB -0.460 41.595 42.059 -0.006 0.000 0.890 346 L HN 0.312 nan 8.230 nan 0.000 0.432 347 C N -2.755 116.554 119.300 0.016 0.000 3.230 347 C HA 0.303 4.759 4.460 -0.007 0.000 0.300 347 C C 0.982 175.990 174.990 0.029 0.000 1.292 347 C CA -0.312 58.716 59.018 0.016 0.000 1.707 347 C CB -0.223 27.523 27.740 0.009 0.000 2.181 347 C HN 0.363 nan 8.230 nan 0.000 0.655 348 S N 1.498 117.232 115.700 0.057 0.000 2.359 348 S HA 0.168 4.633 4.470 -0.007 0.000 0.148 348 S C -1.950 172.716 174.600 0.110 0.000 1.610 348 S CA -0.296 57.963 58.200 0.098 0.000 1.274 348 S CB 0.777 64.077 63.200 0.167 0.000 1.380 348 S HN 0.342 nan 8.310 nan 0.000 0.380 349 P HA -0.020 nan 4.420 nan 0.000 0.219 349 P C 1.589 178.915 177.300 0.044 0.000 1.150 349 P CA 0.994 64.118 63.100 0.039 0.000 0.814 349 P CB -0.039 31.675 31.700 0.022 0.000 0.787 350 G N -0.766 108.074 108.800 0.067 0.000 2.403 350 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.216 350 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.216 350 G C 1.348 176.310 174.900 0.104 0.000 1.154 350 G CA 0.107 45.247 45.100 0.067 0.000 0.784 350 G HN 0.158 nan 8.290 nan 0.000 0.538 351 F N 2.491 122.433 119.950 -0.013 0.000 2.113 351 F HA 0.163 4.686 4.527 -0.007 0.000 0.297 351 F C 2.753 178.546 175.800 -0.013 0.000 1.103 351 F CA 1.082 59.074 58.000 -0.014 0.000 1.248 351 F CB -0.457 38.533 39.000 -0.016 0.000 0.999 351 F HN 0.211 nan 8.300 nan 0.000 0.475 352 A N 0.632 123.411 122.820 -0.069 0.000 1.948 352 A HA -0.154 4.162 4.320 -0.007 0.000 0.220 352 A C 2.443 179.930 177.584 -0.161 0.000 1.177 352 A CA 2.097 54.035 52.037 -0.166 0.000 0.636 352 A CB -1.638 17.332 19.000 -0.050 0.000 0.815 352 A HN 0.539 nan 8.150 nan 0.000 0.449 353 A N 0.231 122.999 122.820 -0.088 0.000 1.908 353 A HA -0.126 4.189 4.320 -0.007 0.000 0.218 353 A C 2.536 180.067 177.584 -0.088 0.000 1.181 353 A CA 2.512 54.511 52.037 -0.064 0.000 0.627 353 A CB -0.983 18.001 19.000 -0.026 0.000 0.818 353 A HN 1.092 nan 8.150 nan 0.000 0.445 354 S N -0.644 114.979 115.700 -0.129 0.000 2.406 354 S HA -0.070 4.395 4.470 -0.007 0.000 0.228 354 S C 1.724 176.221 174.600 -0.172 0.000 1.020 354 S CA 1.231 59.354 58.200 -0.127 0.000 0.965 354 S CB -0.720 62.426 63.200 -0.091 0.000 0.798 354 S HN 0.234 nan 8.310 nan 0.000 0.488 355 V N 2.093 121.821 119.914 -0.311 0.000 2.358 355 V HA -0.144 3.972 4.120 -0.007 0.000 0.246 355 V C 2.797 178.854 176.094 -0.061 0.000 1.047 355 V CA 2.173 64.323 62.300 -0.250 0.000 1.035 355 V CB -0.904 30.671 31.823 -0.413 0.000 0.658 355 V HN 0.591 nan 8.190 nan 0.000 0.452 356 E N 0.026 120.190 120.200 -0.060 0.000 2.085 356 E HA -0.231 4.115 4.350 -0.007 0.000 0.194 356 E C 2.233 178.886 176.600 0.088 0.000 0.994 356 E CA 1.930 58.357 56.400 0.045 0.000 0.801 356 E CB -0.125 29.576 29.700 0.002 0.000 0.743 356 E HN 0.626 nan 8.360 nan 0.000 0.453 357 T N 1.228 115.797 114.554 0.024 0.000 2.746 357 T HA -0.163 4.182 4.350 -0.007 0.000 0.267 357 T C 1.720 176.446 174.700 0.044 0.000 1.039 357 T CA 1.094 63.206 62.100 0.020 0.000 1.142 357 T CB -0.234 68.627 68.868 -0.012 0.000 0.866 357 T HN 0.124 nan 8.240 nan 0.000 0.444 358 L N 0.585 121.845 121.223 0.061 0.000 2.056 358 L HA 0.066 4.402 4.340 -0.007 0.000 0.207 358 L C 2.109 179.125 176.870 0.244 0.000 1.078 358 L CA 1.554 56.462 54.840 0.113 0.000 0.749 358 L CB -0.848 41.274 42.059 0.105 0.000 0.901 358 L HN 0.495 nan 8.230 nan 0.000 0.433 359 W N 0.352 121.674 121.300 0.036 0.000 2.358 359 W HA -0.170 4.485 4.660 -0.007 0.000 0.303 359 W C 1.898 178.467 176.519 0.084 0.000 1.208 359 W CA 1.197 58.563 57.345 0.035 0.000 1.274 359 W CB -0.361 29.055 29.460 -0.074 0.000 1.138 359 W HN 0.360 nan 8.180 nan 0.000 0.515 360 G N 0.878 109.652 108.800 -0.043 0.000 2.462 360 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.220 360 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.220 360 G C 1.490 176.336 174.900 -0.090 0.000 1.121 360 G CA 0.824 45.851 45.100 -0.122 0.000 0.758 360 G HN 0.280 nan 8.290 nan 0.000 0.559 361 K N -0.216 120.172 120.400 -0.020 0.000 2.432 361 K HA 0.063 4.379 4.320 -0.007 0.000 0.196 361 K C 2.152 178.781 176.600 0.048 0.000 1.038 361 K CA 1.034 57.328 56.287 0.012 0.000 0.986 361 K CB 0.209 32.728 32.500 0.032 0.000 0.782 361 K HN 0.240 nan 8.250 nan 0.000 0.485 362 T N -0.515 114.051 114.554 0.020 0.000 3.053 362 T HA -0.041 4.304 4.350 -0.007 0.000 0.236 362 T C -0.006 174.684 174.700 -0.016 0.000 0.996 362 T CA -0.116 62.065 62.100 0.133 0.000 1.185 362 T CB -0.278 68.795 68.868 0.343 0.000 0.892 362 T HN 0.077 nan 8.240 nan 0.000 0.432 363 Y N 3.727 123.628 120.300 -0.664 0.000 2.802 363 Y HA 0.067 4.614 4.550 -0.007 0.000 0.333 363 Y C 0.696 176.466 175.900 -0.217 0.000 1.244 363 Y CA -0.333 57.372 58.100 -0.658 0.000 1.558 363 Y CB -0.420 37.302 38.460 -1.230 0.000 1.233 363 Y HN 0.209 nan 8.280 nan 0.000 0.547 364 K N 3.131 123.300 120.400 -0.386 0.000 3.035 364 K HA -0.285 4.030 4.320 -0.007 0.000 0.262 364 K C -0.031 176.457 176.600 -0.186 0.000 1.024 364 K CA 1.004 57.084 56.287 -0.345 0.000 0.748 364 K CB -0.838 31.315 32.500 -0.578 0.000 1.247 364 K HN 0.844 nan 8.250 nan 0.000 0.482 365 R N 0.196 120.625 120.500 -0.117 0.000 2.643 365 R HA 0.062 4.397 4.340 -0.007 0.000 0.270 365 R C 0.521 176.765 176.300 -0.092 0.000 1.061 365 R CA -0.200 55.850 56.100 -0.082 0.000 1.107 365 R CB 0.548 30.826 30.300 -0.036 0.000 0.999 365 R HN 0.115 nan 8.270 nan 0.000 0.460 366 Q N 1.039 120.797 119.800 -0.072 0.000 2.423 366 Q HA 0.106 4.441 4.340 -0.007 0.000 0.231 366 Q C -0.174 175.790 176.000 -0.059 0.000 0.894 366 Q CA -0.085 55.678 55.803 -0.067 0.000 0.938 366 Q CB 0.245 28.952 28.738 -0.052 0.000 1.079 366 Q HN 0.540 nan 8.270 nan 0.000 0.552 367 K N 0.000 120.373 120.400 -0.046 0.000 2.780 367 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 367 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 367 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543