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 3dyg_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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 P HA -0.061 nan 4.420 nan 0.000 0.215 2 P C 1.598 178.913 177.300 0.026 0.000 1.153 2 P CA 1.683 64.783 63.100 -0.000 0.000 0.853 2 P CB -0.252 31.424 31.700 -0.040 0.000 0.788 3 M N -0.068 119.554 119.600 0.036 0.000 2.296 3 M HA -0.163 4.311 4.480 -0.009 0.000 0.265 3 M C 1.983 178.354 176.300 0.119 0.000 1.064 3 M CA 1.614 56.963 55.300 0.081 0.000 1.109 3 M CB -0.936 31.711 32.600 0.078 0.000 1.396 3 M HN -0.068 nan 8.290 nan 0.000 0.430 4 Q N -0.159 119.696 119.800 0.093 0.000 2.137 4 Q HA -0.140 4.195 4.340 -0.009 0.000 0.198 4 Q C 1.907 177.972 176.000 0.108 0.000 0.960 4 Q CA 1.672 57.529 55.803 0.091 0.000 0.847 4 Q CB -0.842 27.936 28.738 0.068 0.000 0.915 4 Q HN 0.736 nan 8.270 nan 0.000 0.448 5 M N -1.228 118.440 119.600 0.115 0.000 2.200 5 M HA 0.058 4.532 4.480 -0.009 0.000 0.265 5 M C 1.901 178.308 176.300 0.177 0.000 1.066 5 M CA 1.186 56.559 55.300 0.122 0.000 1.127 5 M CB -0.623 32.039 32.600 0.103 0.000 1.379 5 M HN 0.075 nan 8.290 nan 0.000 0.420 6 F N 2.124 122.087 119.950 0.023 0.000 2.161 6 F HA -0.139 4.382 4.527 -0.009 0.000 0.300 6 F C 2.150 178.119 175.800 0.282 0.000 1.089 6 F CA 1.581 59.610 58.000 0.049 0.000 1.282 6 F CB -0.198 38.716 39.000 -0.142 0.000 1.010 6 F HN 0.080 nan 8.300 nan 0.000 0.485 7 M N -0.243 119.462 119.600 0.175 0.000 2.349 7 M HA -0.137 4.338 4.480 -0.009 0.000 0.266 7 M C 2.199 178.559 176.300 0.100 0.000 1.076 7 M CA 1.200 56.567 55.300 0.112 0.000 1.126 7 M CB -1.429 31.217 32.600 0.077 0.000 1.392 7 M HN 0.361 nan 8.290 nan 0.000 0.440 8 Q N 0.236 120.091 119.800 0.092 0.000 2.084 8 Q HA -0.116 4.218 4.340 -0.009 0.000 0.202 8 Q C 1.782 177.799 176.000 0.028 0.000 0.978 8 Q CA 1.613 57.454 55.803 0.064 0.000 0.844 8 Q CB 0.143 28.927 28.738 0.076 0.000 0.898 8 Q HN 0.307 nan 8.270 nan 0.000 0.426 9 V N 0.530 120.457 119.914 0.021 0.000 2.626 9 V HA -0.217 3.898 4.120 -0.009 0.000 0.252 9 V C 1.938 177.909 176.094 -0.206 0.000 1.067 9 V CA 1.642 63.893 62.300 -0.082 0.000 1.081 9 V CB -0.872 30.850 31.823 -0.168 0.000 0.686 9 V HN 0.475 nan 8.190 nan 0.000 0.468 10 Y N 1.782 121.854 120.300 -0.380 0.000 2.181 10 Y HA -0.246 4.299 4.550 -0.009 0.000 0.288 10 Y C 2.342 177.961 175.900 -0.469 0.000 1.146 10 Y CA 2.017 59.618 58.100 -0.831 0.000 1.164 10 Y CB -0.276 37.606 38.460 -0.964 0.000 0.982 10 Y HN 0.332 nan 8.280 nan 0.000 0.515 11 D N -0.021 120.218 120.400 -0.269 0.000 2.144 11 D HA -0.198 4.436 4.640 -0.009 0.000 0.200 11 D C 1.997 178.161 176.300 -0.227 0.000 0.978 11 D CA 1.555 55.410 54.000 -0.243 0.000 0.833 11 D CB -0.324 40.433 40.800 -0.071 0.000 0.961 11 D HN 0.653 nan 8.370 nan 0.000 0.470 12 E N 0.636 120.751 120.200 -0.141 0.000 2.106 12 E HA -0.131 4.214 4.350 -0.009 0.000 0.192 12 E C 2.226 178.812 176.600 -0.023 0.000 0.984 12 E CA 0.614 57.003 56.400 -0.018 0.000 0.806 12 E CB -0.029 29.734 29.700 0.105 0.000 0.750 12 E HN 0.220 nan 8.360 nan 0.000 0.458 13 I N 0.703 121.168 120.570 -0.176 0.000 2.233 13 I HA -0.243 3.922 4.170 -0.009 0.000 0.243 13 I C 2.839 178.731 176.117 -0.375 0.000 1.093 13 I CA 1.191 62.369 61.300 -0.203 0.000 1.380 13 I CB -0.345 37.386 38.000 -0.448 0.000 1.067 13 I HN 0.262 nan 8.210 nan 0.000 0.413 14 Q N 0.814 120.260 119.800 -0.590 0.000 2.135 14 Q HA -0.269 4.065 4.340 -0.009 0.000 0.204 14 Q C 2.342 178.097 176.000 -0.409 0.000 0.981 14 Q CA 1.845 57.294 55.803 -0.590 0.000 0.856 14 Q CB -0.048 28.288 28.738 -0.669 0.000 0.902 14 Q HN 0.450 nan 8.270 nan 0.000 0.425 15 M N -0.435 118.992 119.600 -0.288 0.000 2.086 15 M HA -0.155 4.320 4.480 -0.009 0.000 0.261 15 M C 1.863 178.035 176.300 -0.214 0.000 1.067 15 M CA 1.567 56.746 55.300 -0.201 0.000 1.116 15 M CB -0.221 32.310 32.600 -0.115 0.000 1.348 15 M HN 0.381 nan 8.290 nan 0.000 0.407 16 F N 1.124 120.882 119.950 -0.320 0.000 2.046 16 F HA -0.242 4.280 4.527 -0.009 0.000 0.297 16 F C 1.651 177.215 175.800 -0.393 0.000 1.123 16 F CA 1.915 59.670 58.000 -0.408 0.000 1.199 16 F CB -0.783 37.818 39.000 -0.666 0.000 0.972 16 F HN 0.109 nan 8.300 nan 0.000 0.474 17 L N 0.041 120.747 121.223 -0.863 0.000 1.970 17 L HA -0.273 4.061 4.340 -0.009 0.000 0.212 17 L C 2.659 179.120 176.870 -0.682 0.000 1.071 17 L CA 1.698 55.973 54.840 -0.942 0.000 0.751 17 L CB -1.017 40.484 42.059 -0.931 0.000 0.889 17 L HN 0.257 nan 8.230 nan 0.000 0.432 18 L N -0.629 120.281 121.223 -0.521 0.000 2.046 18 L HA -0.202 4.132 4.340 -0.009 0.000 0.208 18 L C 2.590 179.303 176.870 -0.262 0.000 1.077 18 L CA 1.323 55.960 54.840 -0.337 0.000 0.747 18 L CB -0.596 41.304 42.059 -0.264 0.000 0.896 18 L HN 0.344 nan 8.230 nan 0.000 0.432 19 E N -0.094 119.937 120.200 -0.281 0.000 2.150 19 E HA -0.259 4.086 4.350 -0.009 0.000 0.193 19 E C 2.002 178.483 176.600 -0.198 0.000 0.985 19 E CA 1.011 57.293 56.400 -0.197 0.000 0.814 19 E CB -0.022 29.580 29.700 -0.163 0.000 0.752 19 E HN 0.502 nan 8.360 nan 0.000 0.466 20 E N 1.224 121.215 120.200 -0.349 0.000 2.072 20 E HA -0.176 4.169 4.350 -0.009 0.000 0.191 20 E C 2.151 178.748 176.600 -0.005 0.000 0.985 20 E CA 0.578 56.831 56.400 -0.244 0.000 0.801 20 E CB 0.013 29.402 29.700 -0.518 0.000 0.750 20 E HN 0.204 nan 8.360 nan 0.000 0.452 21 L N 0.611 121.770 121.223 -0.107 0.000 2.083 21 L HA -0.184 4.151 4.340 -0.009 0.000 0.209 21 L C 2.363 179.295 176.870 0.104 0.000 1.083 21 L CA 1.392 56.236 54.840 0.007 0.000 0.752 21 L CB -0.295 41.690 42.059 -0.122 0.000 0.899 21 L HN 0.185 nan 8.230 nan 0.000 0.433 22 E N 0.002 120.212 120.200 0.016 0.000 2.046 22 E HA -0.164 4.181 4.350 -0.009 0.000 0.190 22 E C 2.321 178.940 176.600 0.031 0.000 0.982 22 E CA 0.968 57.380 56.400 0.019 0.000 0.800 22 E CB -0.046 29.644 29.700 -0.017 0.000 0.756 22 E HN 0.409 nan 8.360 nan 0.000 0.449 23 L N 0.538 121.771 121.223 0.018 0.000 2.044 23 L HA -0.112 4.222 4.340 -0.009 0.000 0.205 23 L C 2.180 179.056 176.870 0.010 0.000 1.075 23 L CA 1.228 56.074 54.840 0.009 0.000 0.747 23 L CB -0.107 41.947 42.059 -0.008 0.000 0.903 23 L HN -0.020 nan 8.230 nan 0.000 0.435 24 K N -1.248 119.179 120.400 0.045 0.000 2.348 24 K HA 0.121 4.436 4.320 -0.009 0.000 0.194 24 K C 1.178 177.638 176.600 -0.233 0.000 1.052 24 K CA 0.464 56.705 56.287 -0.077 0.000 1.004 24 K CB 0.401 32.840 32.500 -0.101 0.000 0.873 24 K HN 0.107 nan 8.250 nan 0.000 0.523 25 F N 0.830 120.764 119.950 -0.027 0.000 2.653 25 F HA 0.103 4.625 4.527 -0.009 0.000 0.304 25 F C -0.089 175.707 175.800 -0.006 0.000 1.092 25 F CA -0.409 57.584 58.000 -0.011 0.000 1.279 25 F CB 0.412 39.411 39.000 -0.002 0.000 1.044 25 F HN -0.029 nan 8.300 nan 0.000 0.564 26 D N 1.492 121.956 120.400 0.108 0.000 2.723 26 D HA -0.266 4.369 4.640 -0.009 0.000 0.236 26 D C 0.091 176.438 176.300 0.078 0.000 1.138 26 D CA 0.512 54.550 54.000 0.063 0.000 0.676 26 D CB -0.825 39.995 40.800 0.032 0.000 1.069 26 D HN 0.296 nan 8.370 nan 0.000 0.430 27 M N 1.083 120.739 119.600 0.094 0.000 2.249 27 M HA 0.199 4.674 4.480 -0.009 0.000 0.351 27 M C 0.261 176.590 176.300 0.047 0.000 1.180 27 M CA -0.583 54.761 55.300 0.075 0.000 1.127 27 M CB 0.667 33.313 32.600 0.077 0.000 1.546 27 M HN 0.164 nan 8.290 nan 0.000 0.461 28 D N 4.390 124.815 120.400 0.042 0.000 2.354 28 D HA 0.206 4.841 4.640 -0.009 0.000 0.247 28 D C -2.394 173.927 176.300 0.034 0.000 1.138 28 D CA -1.479 52.540 54.000 0.032 0.000 0.958 28 D CB 0.386 41.202 40.800 0.026 0.000 1.144 28 D HN 0.342 nan 8.370 nan 0.000 0.458 29 P HA -0.122 nan 4.420 nan 0.000 0.216 29 P C 1.081 178.409 177.300 0.046 0.000 1.150 29 P CA 0.995 64.113 63.100 0.030 0.000 0.837 29 P CB 0.185 31.898 31.700 0.022 0.000 0.786 30 N N -0.546 118.183 118.700 0.047 0.000 2.084 30 N HA -0.106 4.628 4.740 -0.009 0.000 0.190 30 N C 1.736 177.307 175.510 0.102 0.000 1.030 30 N CA 1.185 54.273 53.050 0.064 0.000 0.849 30 N CB -0.450 38.062 38.487 0.040 0.000 1.012 30 N HN 0.215 nan 8.380 nan 0.000 0.423 31 R N 0.435 120.987 120.500 0.087 0.000 2.115 31 R HA 0.065 4.400 4.340 -0.009 0.000 0.226 31 R C 2.175 178.580 176.300 0.177 0.000 1.100 31 R CA 0.418 56.597 56.100 0.132 0.000 0.980 31 R CB -0.215 30.131 30.300 0.077 0.000 0.875 31 R HN 0.023 nan 8.270 nan 0.000 0.445 32 V N 1.193 121.171 119.914 0.107 0.000 2.343 32 V HA -0.256 3.859 4.120 -0.009 0.000 0.247 32 V C 2.498 178.641 176.094 0.081 0.000 1.051 32 V CA 1.794 64.138 62.300 0.073 0.000 1.036 32 V CB -0.522 31.314 31.823 0.023 0.000 0.654 32 V HN 0.302 nan 8.190 nan 0.000 0.451 33 R N -0.959 119.599 120.500 0.095 0.000 2.081 33 R HA -0.230 4.104 4.340 -0.009 0.000 0.235 33 R C 2.393 178.777 176.300 0.141 0.000 1.131 33 R CA 2.101 58.256 56.100 0.093 0.000 0.960 33 R CB -0.528 29.827 30.300 0.093 0.000 0.856 33 R HN 0.583 nan 8.270 nan 0.000 0.436 34 Y N 1.176 121.526 120.300 0.083 0.000 2.128 34 Y HA -0.209 4.336 4.550 -0.009 0.000 0.284 34 Y C 1.819 177.810 175.900 0.151 0.000 1.154 34 Y CA 1.848 60.027 58.100 0.131 0.000 1.149 34 Y CB -0.217 38.321 38.460 0.129 0.000 0.976 34 Y HN 0.058 nan 8.280 nan 0.000 0.505 35 L N -0.119 121.214 121.223 0.184 0.000 2.141 35 L HA -0.173 4.162 4.340 -0.009 0.000 0.209 35 L C 2.727 179.608 176.870 0.017 0.000 1.094 35 L CA 1.402 56.320 54.840 0.129 0.000 0.763 35 L CB -0.554 41.673 42.059 0.280 0.000 0.908 35 L HN 0.190 nan 8.230 nan 0.000 0.437 36 R N 1.014 121.504 120.500 -0.015 0.000 2.073 36 R HA -0.174 4.160 4.340 -0.009 0.000 0.234 36 R C 2.223 178.480 176.300 -0.072 0.000 1.134 36 R CA 1.492 57.553 56.100 -0.064 0.000 0.952 36 R CB 0.022 30.294 30.300 -0.047 0.000 0.850 36 R HN 0.298 nan 8.270 nan 0.000 0.433 37 K N 0.012 120.373 120.400 -0.066 0.000 2.148 37 K HA -0.117 4.197 4.320 -0.009 0.000 0.204 37 K C 2.162 178.628 176.600 -0.223 0.000 1.050 37 K CA 1.150 57.400 56.287 -0.063 0.000 0.942 37 K CB -0.175 32.340 32.500 0.025 0.000 0.724 37 K HN 0.209 nan 8.250 nan 0.000 0.446 38 M N 1.161 120.521 119.600 -0.400 0.000 2.086 38 M HA -0.158 4.317 4.480 -0.009 0.000 0.261 38 M C 2.169 178.116 176.300 -0.590 0.000 1.067 38 M CA 1.654 56.416 55.300 -0.895 0.000 1.116 38 M CB -0.285 31.885 32.600 -0.717 0.000 1.348 38 M HN 0.249 nan 8.290 nan 0.000 0.407 39 M N 0.107 119.573 119.600 -0.223 0.000 2.117 39 M HA -0.250 4.224 4.480 -0.009 0.000 0.262 39 M C 1.205 177.425 176.300 -0.133 0.000 1.065 39 M CA 2.095 57.329 55.300 -0.109 0.000 1.114 39 M CB -0.398 32.168 32.600 -0.057 0.000 1.361 39 M HN 0.164 nan 8.290 nan 0.000 0.408 40 D N -0.221 120.131 120.400 -0.081 0.000 2.097 40 D HA -0.126 4.509 4.640 -0.009 0.000 0.197 40 D C 1.903 178.154 176.300 -0.082 0.000 0.984 40 D CA 1.956 55.935 54.000 -0.034 0.000 0.826 40 D CB -0.641 40.160 40.800 0.002 0.000 0.973 40 D HN 0.371 nan 8.370 nan 0.000 0.460 41 T N -0.049 114.425 114.554 -0.134 0.000 2.708 41 T HA -0.129 4.216 4.350 -0.009 0.000 0.266 41 T C 2.088 176.713 174.700 -0.124 0.000 1.037 41 T CA 2.161 64.207 62.100 -0.090 0.000 1.146 41 T CB -0.480 68.339 68.868 -0.081 0.000 0.865 41 T HN 0.353 nan 8.240 nan 0.000 0.435 42 T N -1.202 113.180 114.554 -0.286 0.000 3.043 42 T HA 0.009 4.353 4.350 -0.009 0.000 0.263 42 T C 2.077 176.696 174.700 -0.135 0.000 1.094 42 T CA 0.615 62.577 62.100 -0.229 0.000 1.127 42 T CB -0.710 67.921 68.868 -0.395 0.000 0.905 42 T HN 0.423 nan 8.240 nan 0.000 0.490 43 C N 0.609 119.816 119.300 -0.155 0.000 2.865 43 C HA 0.557 5.012 4.460 -0.009 0.000 0.280 43 C C 0.813 175.875 174.990 0.121 0.000 1.255 43 C CA -0.773 58.199 59.018 -0.078 0.000 1.705 43 C CB -0.709 26.822 27.740 -0.349 0.000 2.080 43 C HN 0.497 nan 8.230 nan 0.000 0.591 44 L N 0.189 121.438 121.223 0.042 0.000 2.322 44 L HA 0.704 5.038 4.340 -0.009 0.000 0.269 44 L C 1.163 178.078 176.870 0.075 0.000 1.012 44 L CA 0.544 55.472 54.840 0.146 0.000 0.815 44 L CB 1.245 43.304 42.059 0.001 0.000 1.295 44 L HN 0.364 nan 8.230 nan 0.000 0.438 45 G N 0.722 109.548 108.800 0.042 0.000 2.391 45 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.204 45 G HA3 -0.179 3.775 3.960 -0.009 0.000 0.204 45 G C 0.497 175.274 174.900 -0.204 0.000 1.012 45 G CA -0.235 44.836 45.100 -0.049 0.000 0.651 45 G HN 0.988 nan 8.290 nan 0.000 0.494 46 G N -0.032 108.557 108.800 -0.351 0.000 2.486 46 G HA2 0.435 4.390 3.960 -0.009 0.000 0.272 46 G HA3 0.435 4.390 3.960 -0.009 0.000 0.272 46 G C 0.928 175.482 174.900 -0.578 0.000 1.426 46 G CA 0.583 45.465 45.100 -0.364 0.000 1.058 46 G HN 0.235 nan 8.290 nan 0.000 0.531 47 K N -1.265 118.925 120.400 -0.350 0.000 2.361 47 K HA 0.026 4.340 4.320 -0.009 0.000 0.196 47 K C 0.040 176.536 176.600 -0.173 0.000 1.039 47 K CA 0.053 56.206 56.287 -0.223 0.000 1.001 47 K CB -0.041 32.416 32.500 -0.071 0.000 0.795 47 K HN 0.509 nan 8.250 nan 0.000 0.495 48 Y N 0.017 120.315 120.300 -0.003 0.000 4.079 48 Y HA -0.303 4.242 4.550 -0.008 0.000 0.223 48 Y C 0.886 176.672 175.900 -0.190 0.000 1.155 48 Y CA 0.468 58.521 58.100 -0.079 0.000 1.805 48 Y CB -3.160 35.254 38.460 -0.075 0.000 1.571 48 Y HN 0.300 nan 8.280 nan 0.000 0.654 49 N N -0.164 118.503 118.700 -0.055 0.000 2.166 49 N HA -0.166 4.569 4.740 -0.009 0.000 0.186 49 N C 1.894 177.289 175.510 -0.192 0.000 1.019 49 N CA 1.116 54.091 53.050 -0.125 0.000 0.856 49 N CB -0.119 38.294 38.487 -0.124 0.000 0.993 49 N HN 0.473 nan 8.380 nan 0.000 0.426 50 R N 0.228 120.626 120.500 -0.170 0.000 2.062 50 R HA -0.044 4.291 4.340 -0.009 0.000 0.231 50 R C 2.456 178.657 176.300 -0.165 0.000 1.136 50 R CA 1.493 57.493 56.100 -0.166 0.000 0.948 50 R CB -0.518 29.748 30.300 -0.056 0.000 0.845 50 R HN 0.215 nan 8.270 nan 0.000 0.430 51 G N 0.396 109.073 108.800 -0.205 0.000 2.402 51 G HA2 -0.204 3.750 3.960 -0.009 0.000 0.216 51 G HA3 -0.204 3.750 3.960 -0.009 0.000 0.216 51 G C 1.378 175.864 174.900 -0.689 0.000 1.162 51 G CA 0.440 45.285 45.100 -0.425 0.000 0.777 51 G HN 0.141 nan 8.290 nan 0.000 0.539 52 L N 0.562 121.373 121.223 -0.687 0.000 2.141 52 L HA -0.069 4.266 4.340 -0.009 0.000 0.209 52 L C 3.113 179.797 176.870 -0.310 0.000 1.094 52 L CA 1.292 55.798 54.840 -0.557 0.000 0.763 52 L CB -0.713 41.118 42.059 -0.379 0.000 0.908 52 L HN 0.163 nan 8.230 nan 0.000 0.437 53 T N -0.330 114.081 114.554 -0.238 0.000 2.746 53 T HA -0.155 4.190 4.350 -0.009 0.000 0.267 53 T C 2.050 176.683 174.700 -0.112 0.000 1.039 53 T CA 1.331 63.342 62.100 -0.148 0.000 1.142 53 T CB -0.193 68.591 68.868 -0.140 0.000 0.866 53 T HN 0.072 nan 8.240 nan 0.000 0.444 54 V N 1.626 121.462 119.914 -0.131 0.000 2.255 54 V HA -0.187 3.927 4.120 -0.009 0.000 0.247 54 V C 2.379 178.423 176.094 -0.084 0.000 1.051 54 V CA 1.661 63.912 62.300 -0.083 0.000 1.018 54 V CB -0.710 31.069 31.823 -0.073 0.000 0.641 54 V HN 0.504 nan 8.190 nan 0.000 0.445 55 I N 0.360 120.849 120.570 -0.136 0.000 2.208 55 I HA -0.279 3.885 4.170 -0.009 0.000 0.245 55 I C 2.304 178.380 176.117 -0.068 0.000 1.097 55 I CA 2.190 63.427 61.300 -0.104 0.000 1.363 55 I CB -0.488 37.419 38.000 -0.155 0.000 1.051 55 I HN 0.368 nan 8.210 nan 0.000 0.413 56 D N 0.393 120.747 120.400 -0.076 0.000 2.149 56 D HA -0.117 4.518 4.640 -0.009 0.000 0.201 56 D C 2.178 178.476 176.300 -0.003 0.000 0.972 56 D CA 0.851 54.826 54.000 -0.041 0.000 0.835 56 D CB 0.220 40.989 40.800 -0.051 0.000 0.966 56 D HN 0.044 nan 8.370 nan 0.000 0.476 57 V N 0.639 120.563 119.914 0.017 0.000 2.358 57 V HA -0.178 3.937 4.120 -0.009 0.000 0.246 57 V C 2.520 178.646 176.094 0.053 0.000 1.047 57 V CA 1.639 63.993 62.300 0.090 0.000 1.035 57 V CB -0.860 31.053 31.823 0.150 0.000 0.658 57 V HN 0.297 nan 8.190 nan 0.000 0.452 58 A N -0.110 122.714 122.820 0.006 0.000 1.865 58 A HA -0.322 3.992 4.320 -0.009 0.000 0.217 58 A C 2.296 179.880 177.584 0.000 0.000 1.191 58 A CA 2.294 54.322 52.037 -0.014 0.000 0.623 58 A CB -0.612 18.371 19.000 -0.028 0.000 0.826 58 A HN 0.638 nan 8.150 nan 0.000 0.444 59 E N 0.317 120.518 120.200 0.002 0.000 2.110 59 E HA -0.163 4.181 4.350 -0.009 0.000 0.193 59 E C 1.923 178.532 176.600 0.015 0.000 0.988 59 E CA 1.498 57.903 56.400 0.007 0.000 0.804 59 E CB -0.139 29.563 29.700 0.002 0.000 0.745 59 E HN 0.714 nan 8.360 nan 0.000 0.458 60 S N -0.294 115.421 115.700 0.025 0.000 2.603 60 S HA 0.011 4.475 4.470 -0.009 0.000 0.229 60 S C 1.564 176.192 174.600 0.046 0.000 0.972 60 S CA 0.279 58.502 58.200 0.037 0.000 0.935 60 S CB 0.056 63.285 63.200 0.048 0.000 0.769 60 S HN 0.296 nan 8.310 nan 0.000 0.536 61 L N 0.077 121.320 121.223 0.034 0.000 2.766 61 L HA 0.378 4.712 4.340 -0.009 0.000 0.242 61 L C 1.706 178.579 176.870 0.004 0.000 1.136 61 L CA 0.002 54.854 54.840 0.019 0.000 0.933 61 L CB -0.106 41.950 42.059 -0.004 0.000 1.241 61 L HN 0.254 nan 8.230 nan 0.000 0.522 62 L N 0.056 121.283 121.223 0.007 0.000 2.081 62 L HA -0.250 4.085 4.340 -0.009 0.000 0.212 62 L C 2.797 179.671 176.870 0.006 0.000 1.080 62 L CA 1.903 56.747 54.840 0.006 0.000 0.754 62 L CB -0.560 41.505 42.059 0.010 0.000 0.893 62 L HN 0.450 nan 8.230 nan 0.000 0.433 63 S N -0.719 114.986 115.700 0.008 0.000 2.357 63 S HA -0.066 4.399 4.470 -0.009 0.000 0.221 63 S C 0.754 175.356 174.600 0.004 0.000 1.031 63 S CA 0.272 58.477 58.200 0.007 0.000 0.982 63 S CB -0.267 62.938 63.200 0.009 0.000 0.853 63 S HN 0.193 nan 8.310 nan 0.000 0.458 75 G N 0.378 109.187 108.800 0.014 0.000 3.215 75 G HA2 0.494 4.449 3.960 -0.009 0.000 0.236 75 G HA3 0.494 4.449 3.960 -0.009 0.000 0.236 75 G C 1.239 176.151 174.900 0.020 0.000 1.029 75 G CA 0.879 45.989 45.100 0.017 0.000 0.909 75 G HN 0.531 nan 8.290 nan 0.000 0.543 76 A N 0.982 123.813 122.820 0.018 0.000 1.975 76 A HA 0.199 4.513 4.320 -0.009 0.000 0.215 76 A C 2.105 179.705 177.584 0.026 0.000 1.170 76 A CA 1.486 53.534 52.037 0.019 0.000 0.656 76 A CB -0.270 18.738 19.000 0.013 0.000 0.821 76 A HN 0.257 nan 8.150 nan 0.000 0.449 77 R N -0.299 120.216 120.500 0.025 0.000 2.081 77 R HA -0.116 4.219 4.340 -0.009 0.000 0.235 77 R C 2.406 178.729 176.300 0.038 0.000 1.131 77 R CA 1.501 57.620 56.100 0.031 0.000 0.960 77 R CB -0.284 30.030 30.300 0.025 0.000 0.856 77 R HN 0.464 nan 8.270 nan 0.000 0.436 78 R N 0.508 121.028 120.500 0.033 0.000 2.096 78 R HA -0.149 4.185 4.340 -0.009 0.000 0.235 78 R C 1.662 177.992 176.300 0.051 0.000 1.127 78 R CA 1.639 57.761 56.100 0.036 0.000 0.968 78 R CB 0.003 30.320 30.300 0.030 0.000 0.861 78 R HN 0.022 nan 8.270 nan 0.000 0.440 79 K N 0.439 120.870 120.400 0.052 0.000 2.002 79 K HA -0.114 4.201 4.320 -0.009 0.000 0.209 79 K C 2.141 178.799 176.600 0.096 0.000 1.048 79 K CA 1.506 57.833 56.287 0.067 0.000 0.930 79 K CB -0.396 32.133 32.500 0.047 0.000 0.714 79 K HN 0.090 nan 8.250 nan 0.000 0.438 80 R N 0.261 120.809 120.500 0.080 0.000 2.080 80 R HA -0.126 4.209 4.340 -0.009 0.000 0.236 80 R C 2.001 178.387 176.300 0.144 0.000 1.137 80 R CA 1.767 57.930 56.100 0.106 0.000 0.943 80 R CB -0.431 29.915 30.300 0.077 0.000 0.846 80 R HN 0.017 nan 8.270 nan 0.000 0.431 81 V N 1.542 121.516 119.914 0.100 0.000 2.332 81 V HA -0.266 3.848 4.120 -0.009 0.000 0.248 81 V C 2.400 178.540 176.094 0.077 0.000 1.055 81 V CA 1.730 64.077 62.300 0.078 0.000 1.038 81 V CB -0.404 31.443 31.823 0.041 0.000 0.651 81 V HN 0.368 nan 8.190 nan 0.000 0.450 82 L N -0.874 120.398 121.223 0.083 0.000 2.156 82 L HA -0.153 4.182 4.340 -0.009 0.000 0.208 82 L C 2.514 179.441 176.870 0.095 0.000 1.095 82 L CA 1.697 56.579 54.840 0.071 0.000 0.770 82 L CB -0.642 41.454 42.059 0.063 0.000 0.914 82 L HN 0.459 nan 8.230 nan 0.000 0.439 83 H N 0.082 119.187 119.070 0.059 0.000 2.363 83 H HA -0.155 4.395 4.556 -0.009 0.000 0.301 83 H C 1.806 177.182 175.328 0.080 0.000 1.074 83 H CA 1.690 57.769 56.048 0.051 0.000 1.354 83 H CB 0.258 30.043 29.762 0.038 0.000 1.397 83 H HN 0.193 nan 8.280 nan 0.000 0.516 84 D N 0.142 120.708 120.400 0.277 0.000 2.178 84 D HA -0.103 4.531 4.640 -0.009 0.000 0.201 84 D C 2.155 178.577 176.300 0.204 0.000 0.980 84 D CA 1.131 55.354 54.000 0.371 0.000 0.842 84 D CB -0.460 40.505 40.800 0.276 0.000 0.948 84 D HN 0.555 nan 8.370 nan 0.000 0.472 85 A N 0.298 123.164 122.820 0.076 0.000 1.898 85 A HA -0.170 4.144 4.320 -0.009 0.000 0.216 85 A C 2.512 180.119 177.584 0.039 0.000 1.181 85 A CA 1.132 53.183 52.037 0.022 0.000 0.620 85 A CB -0.908 18.086 19.000 -0.010 0.000 0.819 85 A HN 0.334 nan 8.150 nan 0.000 0.442 86 C N -1.131 118.186 119.300 0.029 0.000 2.429 86 C HA -0.062 4.393 4.460 -0.009 0.000 0.277 86 C C 2.761 177.820 174.990 0.116 0.000 1.262 86 C CA 1.097 60.182 59.018 0.112 0.000 1.733 86 C CB -1.200 26.562 27.740 0.036 0.000 2.010 86 C HN 0.469 nan 8.230 nan 0.000 0.483 87 V N -0.178 119.714 119.914 -0.037 0.000 2.343 87 V HA -0.265 3.850 4.120 -0.009 0.000 0.247 87 V C 2.443 178.611 176.094 0.124 0.000 1.051 87 V CA 2.192 64.450 62.300 -0.071 0.000 1.036 87 V CB -0.967 30.651 31.823 -0.342 0.000 0.654 87 V HN 0.666 nan 8.190 nan 0.000 0.451 88 C N 0.977 120.407 119.300 0.217 0.000 2.422 88 C HA -0.035 4.420 4.460 -0.009 0.000 0.279 88 C C 2.901 177.985 174.990 0.157 0.000 1.305 88 C CA 0.714 59.845 59.018 0.189 0.000 1.757 88 C CB -1.700 26.114 27.740 0.123 0.000 1.962 88 C HN 0.701 nan 8.230 nan 0.000 0.499 89 G N -0.911 107.971 108.800 0.137 0.000 2.402 89 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.216 89 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.216 89 G C 1.383 176.413 174.900 0.216 0.000 1.162 89 G CA 0.453 45.610 45.100 0.095 0.000 0.777 89 G HN 0.677 nan 8.290 nan 0.000 0.539 90 W N 0.306 121.828 121.300 0.370 0.000 2.436 90 W HA 0.191 4.846 4.660 -0.009 0.000 0.284 90 W C 2.867 179.559 176.519 0.287 0.000 1.225 90 W CA 0.118 57.655 57.345 0.320 0.000 1.271 90 W CB -0.092 29.385 29.460 0.029 0.000 1.114 90 W HN 0.094 nan 8.180 nan 0.000 0.559 91 M N -0.185 119.610 119.600 0.324 0.000 2.108 91 M HA -0.255 4.219 4.480 -0.009 0.000 0.261 91 M C 1.864 178.463 176.300 0.498 0.000 1.066 91 M CA 1.806 57.237 55.300 0.219 0.000 1.107 91 M CB -0.677 31.859 32.600 -0.107 0.000 1.356 91 M HN 0.014 nan 8.290 nan 0.000 0.406 92 I N -0.581 120.273 120.570 0.473 0.000 2.202 92 I HA -0.230 3.935 4.170 -0.009 0.000 0.242 92 I C 2.341 178.744 176.117 0.476 0.000 1.091 92 I CA 0.992 62.584 61.300 0.487 0.000 1.368 92 I CB -0.644 37.561 38.000 0.342 0.000 1.058 92 I HN 0.256 nan 8.210 nan 0.000 0.410 93 E N 0.707 121.210 120.200 0.505 0.000 2.153 93 E HA -0.184 4.161 4.350 -0.009 0.000 0.194 93 E C 2.118 179.076 176.600 0.597 0.000 0.988 93 E CA 1.420 58.148 56.400 0.547 0.000 0.811 93 E CB -0.233 29.853 29.700 0.643 0.000 0.746 93 E HN 0.419 nan 8.360 nan 0.000 0.466 94 F N 0.390 120.616 119.950 0.460 0.000 2.293 94 F HA -0.082 4.440 4.527 -0.008 0.000 0.297 94 F C 2.208 178.198 175.800 0.316 0.000 1.089 94 F CA 0.310 58.542 58.000 0.386 0.000 1.377 94 F CB -0.416 38.812 39.000 0.380 0.000 1.051 94 F HN 0.029 nan 8.300 nan 0.000 0.511 95 L N 0.387 121.923 121.223 0.522 0.000 2.017 95 L HA -0.219 4.116 4.340 -0.009 0.000 0.208 95 L C 2.440 179.492 176.870 0.304 0.000 1.073 95 L CA 1.935 56.999 54.840 0.373 0.000 0.745 95 L CB -1.133 41.131 42.059 0.342 0.000 0.894 95 L HN 0.285 nan 8.230 nan 0.000 0.432 96 Q N -0.752 119.212 119.800 0.273 0.000 2.084 96 Q HA -0.205 4.130 4.340 -0.009 0.000 0.202 96 Q C 2.106 178.216 176.000 0.184 0.000 0.978 96 Q CA 1.840 57.757 55.803 0.189 0.000 0.844 96 Q CB -0.253 28.666 28.738 0.302 0.000 0.898 96 Q HN 0.616 nan 8.270 nan 0.000 0.426 97 A N 1.252 124.179 122.820 0.178 0.000 1.908 97 A HA -0.276 4.039 4.320 -0.009 0.000 0.218 97 A C 2.099 179.710 177.584 0.045 0.000 1.181 97 A CA 1.744 53.826 52.037 0.076 0.000 0.627 97 A CB -1.305 17.681 19.000 -0.023 0.000 0.818 97 A HN 0.760 nan 8.150 nan 0.000 0.445 98 H N -2.049 117.006 119.070 -0.025 0.000 2.290 98 H HA -0.217 4.334 4.556 -0.008 0.000 0.298 98 H C 1.917 177.141 175.328 -0.174 0.000 1.087 98 H CA 2.375 58.344 56.048 -0.131 0.000 1.291 98 H CB -0.350 29.302 29.762 -0.183 0.000 1.369 98 H HN 0.523 nan 8.280 nan 0.000 0.492 99 Y N 0.880 121.052 120.300 -0.214 0.000 2.293 99 Y HA -0.110 4.435 4.550 -0.009 0.000 0.291 99 Y C 2.976 178.787 175.900 -0.148 0.000 1.137 99 Y CA 0.897 58.835 58.100 -0.270 0.000 1.202 99 Y CB -0.207 38.144 38.460 -0.181 0.000 0.990 99 Y HN 0.161 nan 8.280 nan 0.000 0.537 100 L N -1.706 119.559 121.223 0.070 0.000 2.109 100 L HA -0.175 4.159 4.340 -0.009 0.000 0.207 100 L C 2.241 179.146 176.870 0.059 0.000 1.086 100 L CA 0.661 55.553 54.840 0.088 0.000 0.760 100 L CB -0.822 41.304 42.059 0.111 0.000 0.910 100 L HN 0.052 nan 8.230 nan 0.000 0.437 101 V N -0.019 119.900 119.914 0.008 0.000 2.287 101 V HA -0.246 3.869 4.120 -0.009 0.000 0.248 101 V C 2.581 178.676 176.094 0.002 0.000 1.053 101 V CA 1.731 64.061 62.300 0.049 0.000 1.027 101 V CB -0.427 31.398 31.823 0.003 0.000 0.646 101 V HN 0.454 nan 8.190 nan 0.000 0.447 102 E N -0.108 120.024 120.200 -0.113 0.000 2.072 102 E HA -0.237 4.107 4.350 -0.009 0.000 0.191 102 E C 1.945 178.506 176.600 -0.066 0.000 0.985 102 E CA 1.567 57.892 56.400 -0.126 0.000 0.801 102 E CB -0.455 29.107 29.700 -0.230 0.000 0.750 102 E HN 0.754 nan 8.360 nan 0.000 0.452 103 D N 1.135 121.532 120.400 -0.006 0.000 2.104 103 D HA -0.170 4.464 4.640 -0.009 0.000 0.194 103 D C 1.462 177.778 176.300 0.027 0.000 0.994 103 D CA 1.411 55.435 54.000 0.042 0.000 0.830 103 D CB 0.087 40.944 40.800 0.094 0.000 0.959 103 D HN -0.061 nan 8.370 nan 0.000 0.452 104 D N -0.238 120.193 120.400 0.053 0.000 2.149 104 D HA -0.138 4.496 4.640 -0.009 0.000 0.198 104 D C 2.227 178.462 176.300 -0.109 0.000 0.990 104 D CA 0.681 54.743 54.000 0.102 0.000 0.839 104 D CB -0.216 40.748 40.800 0.272 0.000 0.948 104 D HN 0.407 nan 8.370 nan 0.000 0.460 105 I N 0.262 120.599 120.570 -0.389 0.000 2.179 105 I HA -0.254 3.910 4.170 -0.009 0.000 0.242 105 I C 2.450 178.378 176.117 -0.315 0.000 1.088 105 I CA 0.868 61.717 61.300 -0.753 0.000 1.357 105 I CB -0.168 37.499 38.000 -0.555 0.000 1.051 105 I HN -0.060 nan 8.210 nan 0.000 0.409 106 M N -0.009 119.502 119.600 -0.148 0.000 2.213 106 M HA -0.202 4.272 4.480 -0.009 0.000 0.263 106 M C 1.056 177.356 176.300 -0.001 0.000 1.062 106 M CA 1.555 56.826 55.300 -0.048 0.000 1.105 106 M CB -0.275 32.324 32.600 -0.002 0.000 1.385 106 M HN 0.131 nan 8.290 nan 0.000 0.417 107 D N -0.627 119.780 120.400 0.010 0.000 2.339 107 D HA 0.014 4.649 4.640 -0.009 0.000 0.217 107 D C 0.184 176.521 176.300 0.062 0.000 1.050 107 D CA 0.288 54.318 54.000 0.050 0.000 0.856 107 D CB -0.293 40.550 40.800 0.072 0.000 0.922 107 D HN 0.261 nan 8.370 nan 0.000 0.518 108 N N 0.169 118.899 118.700 0.051 0.000 2.735 108 N HA -0.198 4.537 4.740 -0.009 0.000 0.248 108 N C -0.990 174.645 175.510 0.208 0.000 1.083 108 N CA 0.372 53.500 53.050 0.130 0.000 0.703 108 N CB -1.206 37.335 38.487 0.089 0.000 1.005 108 N HN -0.108 nan 8.380 nan 0.000 0.550 109 S N -1.106 114.738 115.700 0.240 0.000 2.585 109 S HA 0.278 4.743 4.470 -0.009 0.000 0.273 109 S C 1.522 176.242 174.600 0.201 0.000 1.339 109 S CA -0.260 58.061 58.200 0.202 0.000 1.028 109 S CB 1.715 65.023 63.200 0.180 0.000 0.906 109 S HN 0.190 nan 8.310 nan 0.000 0.528 110 V N 1.046 121.012 119.914 0.086 0.000 2.672 110 V HA 0.118 4.233 4.120 -0.009 0.000 0.242 110 V C 1.036 177.126 176.094 -0.007 0.000 1.059 110 V CA 1.156 63.457 62.300 0.002 0.000 1.081 110 V CB -0.046 31.771 31.823 -0.011 0.000 0.752 110 V HN 0.986 nan 8.190 nan 0.000 0.472 111 T N -0.748 113.826 114.554 0.033 0.000 2.883 111 T HA 0.740 5.084 4.350 -0.009 0.000 0.296 111 T C -0.796 173.948 174.700 0.073 0.000 1.117 111 T CA -0.779 61.345 62.100 0.040 0.000 1.006 111 T CB 3.052 71.929 68.868 0.015 0.000 1.191 111 T HN 0.271 nan 8.240 nan 0.000 0.508 112 R N 0.145 120.696 120.500 0.085 0.000 2.535 112 R HA 0.520 4.854 4.340 -0.009 0.000 0.274 112 R C -0.499 175.848 176.300 0.078 0.000 1.090 112 R CA -0.644 55.510 56.100 0.090 0.000 0.930 112 R CB 0.995 31.369 30.300 0.122 0.000 1.223 112 R HN 0.876 nan 8.270 nan 0.000 0.441 113 R N 2.386 122.919 120.500 0.054 0.000 3.758 113 R HA -0.224 4.111 4.340 -0.009 0.000 0.299 113 R C 0.619 176.940 176.300 0.036 0.000 1.182 113 R CA 1.167 57.290 56.100 0.038 0.000 0.809 113 R CB -1.656 28.666 30.300 0.038 0.000 1.249 113 R HN 1.162 nan 8.270 nan 0.000 0.497 114 G N -0.561 108.259 108.800 0.033 0.000 2.141 114 G HA2 -0.349 3.606 3.960 -0.009 0.000 0.242 114 G HA3 -0.349 3.606 3.960 -0.009 0.000 0.242 114 G C -0.057 174.856 174.900 0.023 0.000 0.982 114 G CA 0.691 45.805 45.100 0.023 0.000 0.662 114 G HN 0.530 nan 8.290 nan 0.000 0.527 115 K N -1.281 119.142 120.400 0.038 0.000 2.499 115 K HA 0.664 4.979 4.320 -0.009 0.000 0.277 115 K C -3.396 173.215 176.600 0.018 0.000 1.025 115 K CA -2.421 53.878 56.287 0.019 0.000 0.900 115 K CB 1.289 33.820 32.500 0.052 0.000 1.494 115 K HN -0.061 nan 8.250 nan 0.000 0.442 116 P HA 0.045 nan 4.420 nan 0.000 0.266 116 P C -0.347 177.031 177.300 0.131 0.000 1.195 116 P CA -0.371 62.676 63.100 -0.088 0.000 0.768 116 P CB 0.334 31.846 31.700 -0.314 0.000 0.838 117 C N 2.800 122.160 119.300 0.100 0.000 2.741 117 C HA -0.046 4.409 4.460 -0.009 0.000 0.403 117 C C 2.118 177.319 174.990 0.352 0.000 1.282 117 C CA -0.224 58.931 59.018 0.228 0.000 2.053 117 C CB -0.809 27.066 27.740 0.224 0.000 2.731 117 C HN 0.771 nan 8.230 nan 0.000 0.680 118 W N 1.311 122.713 121.300 0.169 0.000 2.317 118 W HA -0.206 4.449 4.660 -0.009 0.000 0.318 118 W C 2.077 178.677 176.519 0.136 0.000 1.227 118 W CA 2.208 59.570 57.345 0.028 0.000 1.269 118 W CB -0.486 28.952 29.460 -0.036 0.000 1.155 118 W HN 0.986 nan 8.180 nan 0.000 0.484 119 Y N 0.670 120.991 120.300 0.035 0.000 2.639 119 Y HA 0.085 4.630 4.550 -0.010 0.000 0.297 119 Y C 1.869 177.732 175.900 -0.063 0.000 1.151 119 Y CA 0.866 58.919 58.100 -0.078 0.000 1.335 119 Y CB -1.128 37.344 38.460 0.021 0.000 0.994 119 Y HN -0.211 nan 8.280 nan 0.000 0.548 120 R N 0.136 120.336 120.500 -0.500 0.000 2.334 120 R HA 0.105 4.440 4.340 -0.009 0.000 0.216 120 R C -0.256 175.910 176.300 -0.224 0.000 0.905 120 R CA 0.007 55.830 56.100 -0.462 0.000 1.064 120 R CB -0.384 29.630 30.300 -0.477 0.000 1.046 120 R HN 0.522 nan 8.270 nan 0.000 0.508 121 H N 1.273 120.137 119.070 -0.344 0.000 2.848 121 H HA 0.023 4.574 4.556 -0.009 0.000 0.341 121 H C -1.428 173.754 175.328 -0.244 0.000 1.060 121 H CA -1.416 54.457 56.048 -0.292 0.000 1.444 121 H CB 1.225 30.727 29.762 -0.434 0.000 1.446 121 H HN -0.192 nan 8.280 nan 0.000 0.583 122 P HA -0.211 nan 4.420 nan 0.000 0.216 122 P C 0.782 178.046 177.300 -0.059 0.000 1.167 122 P CA 1.478 64.532 63.100 -0.077 0.000 0.914 122 P CB 0.232 31.896 31.700 -0.061 0.000 0.793 123 D N -1.189 119.189 120.400 -0.037 0.000 2.434 123 D HA 0.097 4.732 4.640 -0.009 0.000 0.232 123 D C -0.657 175.621 176.300 -0.037 0.000 1.166 123 D CA 0.122 54.110 54.000 -0.020 0.000 0.830 123 D CB -0.260 40.557 40.800 0.029 0.000 0.960 123 D HN -0.095 nan 8.370 nan 0.000 0.497 124 V N 1.768 121.602 119.914 -0.133 0.000 2.304 124 V HA 0.197 4.311 4.120 -0.009 0.000 0.278 124 V C 0.696 176.712 176.094 -0.131 0.000 1.018 124 V CA -0.786 61.385 62.300 -0.214 0.000 0.814 124 V CB 1.131 32.526 31.823 -0.714 0.000 1.021 124 V HN 0.175 nan 8.190 nan 0.000 0.440 125 T N 1.836 116.359 114.554 -0.051 0.000 2.860 125 T HA 0.276 4.621 4.350 -0.009 0.000 0.299 125 T C 1.370 176.088 174.700 0.030 0.000 1.045 125 T CA -0.410 61.683 62.100 -0.012 0.000 1.071 125 T CB 1.543 70.408 68.868 -0.006 0.000 0.985 125 T HN 0.150 nan 8.240 nan 0.000 0.537 126 V N 2.462 122.417 119.914 0.067 0.000 2.343 126 V HA -0.208 3.907 4.120 -0.009 0.000 0.247 126 V C 3.131 179.265 176.094 0.067 0.000 1.051 126 V CA 2.036 64.400 62.300 0.107 0.000 1.036 126 V CB -1.076 30.811 31.823 0.106 0.000 0.654 126 V HN 1.005 nan 8.190 nan 0.000 0.451 127 Q N -0.052 119.774 119.800 0.044 0.000 2.096 127 Q HA -0.289 4.045 4.340 -0.009 0.000 0.204 127 Q C 2.385 178.415 176.000 0.050 0.000 0.982 127 Q CA 2.518 58.342 55.803 0.034 0.000 0.850 127 Q CB -1.523 27.227 28.738 0.019 0.000 0.901 127 Q HN 0.612 nan 8.270 nan 0.000 0.422 128 C N 0.985 120.321 119.300 0.060 0.000 2.450 128 C HA 0.257 4.711 4.460 -0.009 0.000 0.279 128 C C 2.969 178.066 174.990 0.180 0.000 1.335 128 C CA 0.761 59.837 59.018 0.097 0.000 1.749 128 C CB -1.193 26.595 27.740 0.080 0.000 1.963 128 C HN 0.652 nan 8.230 nan 0.000 0.501 129 A N 0.600 123.527 122.820 0.178 0.000 1.933 129 A HA -0.052 4.262 4.320 -0.009 0.000 0.218 129 A C 2.043 179.747 177.584 0.200 0.000 1.175 129 A CA 1.798 54.004 52.037 0.282 0.000 0.628 129 A CB -0.645 18.500 19.000 0.242 0.000 0.814 129 A HN 0.644 nan 8.150 nan 0.000 0.444 130 I N -0.306 120.325 120.570 0.101 0.000 2.163 130 I HA -0.278 3.886 4.170 -0.009 0.000 0.243 130 I C 2.427 178.569 176.117 0.042 0.000 1.085 130 I CA 1.875 63.201 61.300 0.043 0.000 1.347 130 I CB -0.439 37.571 38.000 0.016 0.000 1.044 130 I HN 0.421 nan 8.210 nan 0.000 0.408 131 N N 0.810 119.542 118.700 0.054 0.000 2.188 131 N HA -0.185 4.550 4.740 -0.009 0.000 0.184 131 N C 1.453 176.971 175.510 0.012 0.000 1.018 131 N CA 1.241 54.309 53.050 0.029 0.000 0.858 131 N CB -0.016 38.489 38.487 0.030 0.000 0.989 131 N HN 0.183 nan 8.380 nan 0.000 0.426 132 D N -0.620 119.829 120.400 0.081 0.000 2.144 132 D HA -0.086 4.548 4.640 -0.009 0.000 0.199 132 D C 1.826 178.072 176.300 -0.090 0.000 0.984 132 D CA 1.225 55.243 54.000 0.030 0.000 0.834 132 D CB -0.742 40.201 40.800 0.238 0.000 0.955 132 D HN 0.452 nan 8.370 nan 0.000 0.465 133 G N 1.049 109.842 108.800 -0.013 0.000 2.446 133 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.217 133 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.217 133 G C 1.801 176.754 174.900 0.088 0.000 1.168 133 G CA 0.385 45.474 45.100 -0.018 0.000 0.771 133 G HN 0.267 nan 8.290 nan 0.000 0.551 134 L N -0.097 121.142 121.223 0.027 0.000 2.083 134 L HA -0.035 4.299 4.340 -0.009 0.000 0.209 134 L C 2.921 179.679 176.870 -0.187 0.000 1.083 134 L CA 0.518 55.342 54.840 -0.026 0.000 0.752 134 L CB -0.504 41.533 42.059 -0.037 0.000 0.899 134 L HN 0.184 nan 8.230 nan 0.000 0.433 135 L N -0.409 120.625 121.223 -0.316 0.000 2.046 135 L HA -0.243 4.092 4.340 -0.009 0.000 0.208 135 L C 2.584 178.904 176.870 -0.916 0.000 1.077 135 L CA 1.226 55.658 54.840 -0.679 0.000 0.747 135 L CB -0.464 41.108 42.059 -0.813 0.000 0.896 135 L HN 0.253 nan 8.230 nan 0.000 0.432 136 L N -0.101 120.775 121.223 -0.579 0.000 2.042 136 L HA -0.281 4.054 4.340 -0.009 0.000 0.210 136 L C 2.724 179.627 176.870 0.055 0.000 1.076 136 L CA 1.547 56.275 54.840 -0.187 0.000 0.749 136 L CB -0.505 41.528 42.059 -0.043 0.000 0.893 136 L HN 0.288 nan 8.230 nan 0.000 0.432 137 K N -0.327 120.007 120.400 -0.110 0.000 2.062 137 K HA -0.132 4.183 4.320 -0.009 0.000 0.205 137 K C 2.258 178.904 176.600 0.077 0.000 1.051 137 K CA 1.492 57.694 56.287 -0.141 0.000 0.941 137 K CB 0.029 32.145 32.500 -0.639 0.000 0.719 137 K HN 0.087 nan 8.250 nan 0.000 0.440 138 S N 0.386 116.082 115.700 -0.007 0.000 2.383 138 S HA -0.141 4.324 4.470 -0.009 0.000 0.229 138 S C 1.338 176.091 174.600 0.255 0.000 1.030 138 S CA 1.188 59.451 58.200 0.106 0.000 1.002 138 S CB -0.298 62.867 63.200 -0.058 0.000 0.829 138 S HN 0.440 nan 8.310 nan 0.000 0.467 139 W N 2.134 123.503 121.300 0.115 0.000 2.392 139 W HA -0.059 4.596 4.660 -0.009 0.000 0.279 139 W C 2.752 179.274 176.519 0.005 0.000 1.225 139 W CA 1.345 58.732 57.345 0.070 0.000 1.233 139 W CB -1.868 27.674 29.460 0.137 0.000 1.122 139 W HN 0.504 nan 8.180 nan 0.000 0.561 140 T N -2.864 111.844 114.554 0.257 0.000 2.777 140 T HA -0.228 4.117 4.350 -0.009 0.000 0.266 140 T C 1.507 176.144 174.700 -0.105 0.000 1.040 140 T CA 1.843 63.969 62.100 0.043 0.000 1.141 140 T CB -0.737 68.222 68.868 0.152 0.000 0.868 140 T HN 0.183 nan 8.240 nan 0.000 0.444 141 H N 0.621 119.774 119.070 0.138 0.000 2.357 141 H HA 0.180 4.730 4.556 -0.009 0.000 0.301 141 H C 2.474 177.862 175.328 0.100 0.000 1.082 141 H CA 1.560 57.672 56.048 0.106 0.000 1.342 141 H CB -0.237 29.605 29.762 0.133 0.000 1.389 141 H HN 0.158 nan 8.280 nan 0.000 0.511 142 M N 0.423 120.178 119.600 0.259 0.000 2.080 142 M HA -0.165 4.310 4.480 -0.009 0.000 0.260 142 M C 2.461 178.866 176.300 0.174 0.000 1.068 142 M CA 1.559 57.006 55.300 0.246 0.000 1.109 142 M CB -0.911 31.867 32.600 0.298 0.000 1.342 142 M HN 0.516 nan 8.290 nan 0.000 0.405 143 M N -0.839 118.819 119.600 0.096 0.000 2.175 143 M HA 0.008 4.483 4.480 -0.009 0.000 0.264 143 M C 2.197 178.467 176.300 -0.050 0.000 1.063 143 M CA 1.984 57.297 55.300 0.022 0.000 1.119 143 M CB -0.880 31.702 32.600 -0.030 0.000 1.377 143 M HN 0.072 nan 8.290 nan 0.000 0.415 144 A N 0.828 123.591 122.820 -0.095 0.000 1.902 144 A HA -0.149 4.165 4.320 -0.009 0.000 0.217 144 A C 2.211 179.748 177.584 -0.078 0.000 1.181 144 A CA 2.148 54.094 52.037 -0.152 0.000 0.623 144 A CB -0.690 18.291 19.000 -0.032 0.000 0.818 144 A HN 0.640 nan 8.150 nan 0.000 0.443 145 M N -1.055 118.543 119.600 -0.003 0.000 2.200 145 M HA -0.090 4.385 4.480 -0.009 0.000 0.265 145 M C 1.956 178.179 176.300 -0.128 0.000 1.066 145 M CA 1.962 57.264 55.300 0.003 0.000 1.127 145 M CB -0.734 31.905 32.600 0.065 0.000 1.379 145 M HN 0.656 nan 8.290 nan 0.000 0.420 146 H N -1.017 117.830 119.070 -0.373 0.000 2.387 146 H HA -0.132 4.419 4.556 -0.009 0.000 0.299 146 H C 1.115 175.972 175.328 -0.785 0.000 1.090 146 H CA 1.942 57.539 56.048 -0.751 0.000 1.332 146 H CB 0.015 28.870 29.762 -1.512 0.000 1.386 146 H HN 0.430 nan 8.280 nan 0.000 0.516 147 F N -0.892 118.737 119.950 -0.534 0.000 2.505 147 F HA 0.072 4.594 4.527 -0.009 0.000 0.289 147 F C 1.179 176.852 175.800 -0.211 0.000 1.101 147 F CA 0.045 57.733 58.000 -0.519 0.000 1.446 147 F CB 0.117 38.725 39.000 -0.654 0.000 1.123 147 F HN 0.044 nan 8.300 nan 0.000 0.564 148 F N -0.502 119.484 119.950 0.060 0.000 2.639 148 F HA 0.468 4.990 4.527 -0.009 0.000 0.302 148 F C 1.918 177.653 175.800 -0.108 0.000 1.097 148 F CA -0.647 57.342 58.000 -0.018 0.000 1.294 148 F CB -1.520 37.526 39.000 0.077 0.000 1.027 148 F HN -0.072 nan 8.300 nan 0.000 0.550 149 A N 0.207 123.045 122.820 0.031 0.000 1.958 149 A HA -0.216 4.099 4.320 -0.009 0.000 0.221 149 A C 1.828 179.383 177.584 -0.047 0.000 1.178 149 A CA 2.361 54.384 52.037 -0.023 0.000 0.642 149 A CB -0.483 18.471 19.000 -0.077 0.000 0.816 149 A HN 0.259 nan 8.150 nan 0.000 0.453 150 D N -0.920 119.439 120.400 -0.069 0.000 2.349 150 D HA 0.049 4.683 4.640 -0.009 0.000 0.214 150 D C 0.189 176.389 176.300 -0.166 0.000 1.063 150 D CA 0.021 53.964 54.000 -0.096 0.000 0.847 150 D CB 0.020 40.771 40.800 -0.081 0.000 0.933 150 D HN 0.261 nan 8.370 nan 0.000 0.513 151 R N 1.368 121.703 120.500 -0.274 0.000 2.389 151 R HA 0.163 4.498 4.340 -0.009 0.000 0.295 151 R C -1.623 174.376 176.300 -0.502 0.000 1.075 151 R CA -1.373 54.372 56.100 -0.590 0.000 1.005 151 R CB 0.336 29.830 30.300 -1.343 0.000 0.987 151 R HN -0.087 nan 8.270 nan 0.000 0.452 152 P HA -0.098 nan 4.420 nan 0.000 0.222 152 P C 0.751 177.995 177.300 -0.094 0.000 1.147 152 P CA 0.963 63.963 63.100 -0.166 0.000 0.790 152 P CB 0.008 31.658 31.700 -0.083 0.000 0.780 153 F N -2.187 117.732 119.950 -0.051 0.000 2.797 153 F HA 0.202 4.724 4.527 -0.009 0.000 0.302 153 F C 1.562 177.333 175.800 -0.049 0.000 1.130 153 F CA -0.382 57.581 58.000 -0.062 0.000 1.387 153 F CB -1.552 37.383 39.000 -0.109 0.000 1.107 153 F HN -0.238 nan 8.300 nan 0.000 0.577 154 L N 1.250 122.494 121.223 0.034 0.000 1.997 154 L HA -0.255 4.079 4.340 -0.009 0.000 0.216 154 L C 2.670 179.643 176.870 0.171 0.000 1.074 154 L CA 2.234 57.161 54.840 0.145 0.000 0.763 154 L CB -1.260 40.830 42.059 0.051 0.000 0.890 154 L HN 0.485 nan 8.230 nan 0.000 0.434 155 Q N -1.098 118.771 119.800 0.115 0.000 2.061 155 Q HA -0.290 4.044 4.340 -0.009 0.000 0.204 155 Q C 1.980 178.057 176.000 0.128 0.000 0.984 155 Q CA 2.313 58.183 55.803 0.111 0.000 0.846 155 Q CB -0.214 28.569 28.738 0.076 0.000 0.902 155 Q HN 0.697 nan 8.270 nan 0.000 0.421 156 D N -0.059 120.418 120.400 0.129 0.000 2.144 156 D HA -0.148 4.486 4.640 -0.009 0.000 0.200 156 D C 1.993 178.370 176.300 0.129 0.000 0.978 156 D CA 0.721 54.790 54.000 0.116 0.000 0.833 156 D CB -0.212 40.647 40.800 0.099 0.000 0.961 156 D HN 0.283 nan 8.370 nan 0.000 0.470 157 L N 0.073 121.389 121.223 0.156 0.000 1.976 157 L HA -0.133 4.202 4.340 -0.009 0.000 0.209 157 L C 2.306 179.295 176.870 0.199 0.000 1.071 157 L CA 1.172 56.092 54.840 0.133 0.000 0.746 157 L CB -0.346 41.800 42.059 0.144 0.000 0.890 157 L HN 0.203 nan 8.230 nan 0.000 0.432 158 L N -0.895 120.460 121.223 0.220 0.000 2.201 158 L HA -0.271 4.063 4.340 -0.009 0.000 0.212 158 L C 2.873 179.916 176.870 0.289 0.000 1.105 158 L CA 0.884 55.892 54.840 0.281 0.000 0.775 158 L CB -0.618 41.597 42.059 0.260 0.000 0.913 158 L HN 0.524 nan 8.230 nan 0.000 0.440 159 C N 0.598 120.022 119.300 0.206 0.000 2.446 159 C HA -0.126 4.329 4.460 -0.009 0.000 0.277 159 C C 3.018 178.111 174.990 0.171 0.000 1.275 159 C CA 0.759 59.876 59.018 0.165 0.000 1.727 159 C CB -0.596 27.216 27.740 0.120 0.000 2.010 159 C HN 0.440 nan 8.230 nan 0.000 0.486 160 R N -0.877 119.731 120.500 0.180 0.000 2.073 160 R HA -0.047 4.287 4.340 -0.009 0.000 0.229 160 R C 2.119 178.550 176.300 0.219 0.000 1.120 160 R CA 1.751 57.954 56.100 0.170 0.000 0.967 160 R CB -0.760 29.629 30.300 0.148 0.000 0.862 160 R HN 0.602 nan 8.270 nan 0.000 0.436 161 F N 2.313 122.336 119.950 0.121 0.000 2.065 161 F HA -0.257 4.264 4.527 -0.009 0.000 0.298 161 F C 1.575 177.468 175.800 0.155 0.000 1.112 161 F CA 1.881 59.962 58.000 0.135 0.000 1.212 161 F CB -0.424 38.651 39.000 0.124 0.000 0.975 161 F HN 0.016 nan 8.300 nan 0.000 0.476 162 N N -0.510 118.325 118.700 0.225 0.000 2.166 162 N HA -0.170 4.565 4.740 -0.009 0.000 0.186 162 N C 1.976 177.540 175.510 0.089 0.000 1.019 162 N CA 0.666 53.796 53.050 0.134 0.000 0.856 162 N CB -0.141 38.473 38.487 0.213 0.000 0.993 162 N HN 0.213 nan 8.380 nan 0.000 0.426 163 R N 0.740 121.304 120.500 0.107 0.000 2.083 163 R HA -0.083 4.252 4.340 -0.009 0.000 0.237 163 R C 2.104 178.449 176.300 0.074 0.000 1.137 163 R CA 1.049 57.218 56.100 0.115 0.000 0.951 163 R CB -0.631 29.721 30.300 0.087 0.000 0.851 163 R HN 0.165 nan 8.270 nan 0.000 0.434 164 V N 1.322 121.251 119.914 0.025 0.000 2.548 164 V HA -0.202 3.913 4.120 -0.009 0.000 0.249 164 V C 2.065 178.160 176.094 0.001 0.000 1.055 164 V CA 1.865 64.170 62.300 0.009 0.000 1.065 164 V CB -0.527 31.340 31.823 0.074 0.000 0.681 164 V HN 0.289 nan 8.190 nan 0.000 0.462 165 D N -0.321 120.043 120.400 -0.061 0.000 2.104 165 D HA -0.273 4.362 4.640 -0.009 0.000 0.194 165 D C 2.041 178.445 176.300 0.174 0.000 0.994 165 D CA 1.657 55.670 54.000 0.022 0.000 0.830 165 D CB -0.272 40.493 40.800 -0.059 0.000 0.959 165 D HN 0.455 nan 8.370 nan 0.000 0.452 166 Y N 1.252 121.554 120.300 0.005 0.000 2.128 166 Y HA -0.206 4.339 4.550 -0.009 0.000 0.284 166 Y C 2.547 178.432 175.900 -0.024 0.000 1.154 166 Y CA 2.701 60.804 58.100 0.005 0.000 1.149 166 Y CB -1.149 37.303 38.460 -0.013 0.000 0.976 166 Y HN 0.181 nan 8.280 nan 0.000 0.505 167 T N -3.678 110.820 114.554 -0.093 0.000 2.833 167 T HA -0.167 4.178 4.350 -0.009 0.000 0.269 167 T C 1.836 176.510 174.700 -0.043 0.000 1.054 167 T CA 1.866 63.875 62.100 -0.152 0.000 1.135 167 T CB -1.053 67.711 68.868 -0.173 0.000 0.869 167 T HN 0.342 nan 8.240 nan 0.000 0.466 168 T N 2.238 116.752 114.554 -0.067 0.000 2.737 168 T HA 0.122 4.467 4.350 -0.009 0.000 0.265 168 T C 2.531 177.083 174.700 -0.248 0.000 1.038 168 T CA 1.263 63.230 62.100 -0.222 0.000 1.144 168 T CB -0.905 67.554 68.868 -0.682 0.000 0.866 168 T HN 0.597 nan 8.240 nan 0.000 0.434 169 A N 1.044 123.803 122.820 -0.102 0.000 1.908 169 A HA -0.086 4.228 4.320 -0.009 0.000 0.218 169 A C 2.581 180.102 177.584 -0.105 0.000 1.181 169 A CA 1.504 53.574 52.037 0.055 0.000 0.627 169 A CB -1.094 18.044 19.000 0.230 0.000 0.818 169 A HN 0.362 nan 8.150 nan 0.000 0.445 170 V N -0.262 119.493 119.914 -0.264 0.000 2.427 170 V HA -0.153 3.961 4.120 -0.009 0.000 0.248 170 V C 2.769 178.547 176.094 -0.527 0.000 1.051 170 V CA 1.857 63.859 62.300 -0.497 0.000 1.048 170 V CB -1.315 30.080 31.823 -0.714 0.000 0.666 170 V HN 0.624 nan 8.190 nan 0.000 0.456 171 G N -1.215 107.471 108.800 -0.191 0.000 2.408 171 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.217 171 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.217 171 G C 1.488 176.407 174.900 0.032 0.000 1.150 171 G CA 0.370 45.505 45.100 0.060 0.000 0.776 171 G HN 0.426 nan 8.290 nan 0.000 0.542 172 Q N -0.265 119.519 119.800 -0.026 0.000 2.124 172 Q HA -0.069 4.266 4.340 -0.009 0.000 0.202 172 Q C 2.572 178.585 176.000 0.022 0.000 0.977 172 Q CA 0.963 56.779 55.803 0.022 0.000 0.850 172 Q CB -0.451 28.310 28.738 0.038 0.000 0.901 172 Q HN 0.517 nan 8.270 nan 0.000 0.429 173 L N -0.272 120.909 121.223 -0.070 0.000 2.017 173 L HA -0.184 4.151 4.340 -0.009 0.000 0.208 173 L C 2.018 178.908 176.870 0.032 0.000 1.073 173 L CA 1.727 56.525 54.840 -0.070 0.000 0.745 173 L CB -0.771 41.163 42.059 -0.209 0.000 0.894 173 L HN 0.048 nan 8.230 nan 0.000 0.432 174 Y N 0.239 120.552 120.300 0.022 0.000 2.224 174 Y HA -0.237 4.308 4.550 -0.009 0.000 0.289 174 Y C 2.661 178.592 175.900 0.051 0.000 1.146 174 Y CA 1.293 59.411 58.100 0.030 0.000 1.182 174 Y CB -1.095 37.375 38.460 0.017 0.000 0.983 174 Y HN 0.460 nan 8.280 nan 0.000 0.524 175 D N -0.315 120.214 120.400 0.215 0.000 2.097 175 D HA -0.140 4.494 4.640 -0.009 0.000 0.197 175 D C 2.132 178.523 176.300 0.152 0.000 0.984 175 D CA 1.252 55.344 54.000 0.153 0.000 0.826 175 D CB -0.105 40.773 40.800 0.130 0.000 0.973 175 D HN 0.222 nan 8.370 nan 0.000 0.460 176 V N 0.667 120.675 119.914 0.157 0.000 3.217 176 V HA -0.068 4.046 4.120 -0.009 0.000 0.264 176 V C 1.767 178.031 176.094 0.283 0.000 1.135 176 V CA 2.002 64.413 62.300 0.185 0.000 1.142 176 V CB -0.081 31.829 31.823 0.144 0.000 0.754 176 V HN 0.481 nan 8.190 nan 0.000 0.484 177 T N -3.874 110.846 114.554 0.276 0.000 3.182 177 T HA 0.080 4.425 4.350 -0.009 0.000 0.277 177 T C 1.553 176.452 174.700 0.333 0.000 1.013 177 T CA 0.535 62.868 62.100 0.388 0.000 0.900 177 T CB 0.307 69.327 68.868 0.254 0.000 1.098 177 T HN 0.479 nan 8.240 nan 0.000 0.543 178 S N 1.659 117.492 115.700 0.220 0.000 2.461 178 S HA -0.008 4.457 4.470 -0.009 0.000 0.228 178 S C 1.548 176.254 174.600 0.176 0.000 1.005 178 S CA 0.116 58.397 58.200 0.134 0.000 0.942 178 S CB -0.622 62.585 63.200 0.011 0.000 0.776 178 S HN 0.477 nan 8.310 nan 0.000 0.514 179 M N 0.374 120.039 119.600 0.109 0.000 2.494 179 M HA 0.473 4.947 4.480 -0.009 0.000 0.232 179 M C -0.905 175.211 176.300 -0.307 0.000 1.137 179 M CA -0.013 55.313 55.300 0.043 0.000 1.012 179 M CB -0.713 31.809 32.600 -0.131 0.000 1.567 179 M HN 0.098 nan 8.290 nan 0.000 0.486 180 F N 0.727 120.758 119.950 0.135 0.000 2.467 180 F HA 0.361 4.883 4.527 -0.007 0.000 0.336 180 F C 0.310 176.150 175.800 0.067 0.000 1.123 180 F CA -2.025 56.017 58.000 0.068 0.000 0.964 180 F CB 0.744 39.780 39.000 0.061 0.000 1.136 180 F HN -0.086 nan 8.300 nan 0.000 0.447 181 D N 1.791 122.309 120.400 0.198 0.000 2.455 181 D HA -0.066 4.568 4.640 -0.009 0.000 0.265 181 D C 1.328 177.711 176.300 0.138 0.000 1.284 181 D CA 0.468 54.546 54.000 0.130 0.000 0.944 181 D CB 0.832 41.680 40.800 0.080 0.000 1.121 181 D HN 0.551 nan 8.370 nan 0.000 0.525 182 S N 3.186 118.965 115.700 0.131 0.000 2.440 182 S HA -0.254 4.210 4.470 -0.009 0.000 0.238 182 S C 1.448 176.094 174.600 0.077 0.000 1.010 182 S CA 0.965 59.231 58.200 0.110 0.000 0.972 182 S CB -0.363 62.901 63.200 0.106 0.000 0.774 182 S HN 0.552 nan 8.310 nan 0.000 0.501 183 N N 1.846 120.586 118.700 0.067 0.000 2.364 183 N HA 0.003 4.738 4.740 -0.009 0.000 0.183 183 N C 1.319 176.854 175.510 0.043 0.000 1.022 183 N CA 1.111 54.191 53.050 0.050 0.000 0.883 183 N CB -0.159 38.355 38.487 0.044 0.000 0.965 183 N HN 0.571 nan 8.380 nan 0.000 0.438 184 K N 0.002 120.432 120.400 0.050 0.000 2.373 184 K HA 0.199 4.514 4.320 -0.009 0.000 0.202 184 K C -0.246 176.370 176.600 0.027 0.000 1.025 184 K CA -0.221 56.088 56.287 0.037 0.000 1.115 184 K CB 0.637 33.162 32.500 0.042 0.000 0.858 184 K HN 0.153 nan 8.250 nan 0.000 0.525 185 L N 3.013 124.257 121.223 0.034 0.000 2.597 185 L HA -0.017 4.318 4.340 -0.009 0.000 0.271 185 L C -0.674 176.193 176.870 -0.004 0.000 1.157 185 L CA 0.723 55.569 54.840 0.010 0.000 0.928 185 L CB 0.144 42.223 42.059 0.034 0.000 1.216 185 L HN 0.157 nan 8.230 nan 0.000 0.481 186 D N 6.482 126.866 120.400 -0.027 0.000 2.318 186 D HA 0.213 4.848 4.640 -0.009 0.000 0.233 186 D C -1.809 174.470 176.300 -0.036 0.000 1.348 186 D CA -1.352 52.636 54.000 -0.022 0.000 0.983 186 D CB 1.851 42.644 40.800 -0.012 0.000 1.416 186 D HN 0.125 nan 8.370 nan 0.000 0.558 187 P HA -0.185 nan 4.420 nan 0.000 0.222 187 P C 0.640 177.919 177.300 -0.036 0.000 1.155 187 P CA 1.251 64.327 63.100 -0.040 0.000 0.890 187 P CB 0.349 32.034 31.700 -0.026 0.000 0.790 188 D N -1.630 118.755 120.400 -0.025 0.000 2.355 188 D HA 0.033 4.667 4.640 -0.009 0.000 0.218 188 D C 0.223 176.511 176.300 -0.021 0.000 1.004 188 D CA 0.618 54.606 54.000 -0.020 0.000 0.880 188 D CB 0.308 41.100 40.800 -0.013 0.000 0.911 188 D HN 0.097 nan 8.370 nan 0.000 0.528 189 V N 0.686 120.584 119.914 -0.026 0.000 2.483 189 V HA 0.190 4.304 4.120 -0.009 0.000 0.297 189 V C 0.329 176.402 176.094 -0.035 0.000 1.027 189 V CA -0.978 61.309 62.300 -0.023 0.000 0.855 189 V CB 1.898 33.713 31.823 -0.013 0.000 0.995 189 V HN -0.110 nan 8.190 nan 0.000 0.424 190 S N 3.946 119.629 115.700 -0.030 0.000 2.584 190 S HA 0.443 4.908 4.470 -0.009 0.000 0.270 190 S C -0.500 174.089 174.600 -0.019 0.000 1.346 190 S CA -0.131 58.047 58.200 -0.036 0.000 1.018 190 S CB 0.571 63.760 63.200 -0.018 0.000 0.899 190 S HN 0.736 nan 8.310 nan 0.000 0.542 191 Q N 1.898 121.690 119.800 -0.014 0.000 2.426 191 Q HA 0.486 4.820 4.340 -0.009 0.000 0.278 191 Q C -2.624 173.458 176.000 0.136 0.000 1.007 191 Q CA -1.255 54.576 55.803 0.047 0.000 0.850 191 Q CB 1.786 30.555 28.738 0.052 0.000 1.427 191 Q HN 0.639 nan 8.270 nan 0.000 0.391 192 P HA 0.359 nan 4.420 nan 0.000 0.283 192 P C -0.556 176.873 177.300 0.214 0.000 1.278 192 P CA -0.356 62.855 63.100 0.186 0.000 0.834 192 P CB 0.718 32.466 31.700 0.079 0.000 1.150 193 T N 0.808 115.408 114.554 0.077 0.000 2.946 193 T HA 0.008 4.353 4.350 -0.009 0.000 0.312 193 T C 0.779 175.342 174.700 -0.228 0.000 1.066 193 T CA 0.636 62.595 62.100 -0.236 0.000 1.138 193 T CB -0.313 68.402 68.868 -0.255 0.000 1.014 193 T HN 0.540 nan 8.240 nan 0.000 0.544 194 T N 1.906 116.258 114.554 -0.337 0.000 2.934 194 T HA 0.027 4.371 4.350 -0.009 0.000 0.321 194 T C 1.521 175.845 174.700 -0.628 0.000 1.080 194 T CA 0.700 62.552 62.100 -0.413 0.000 1.132 194 T CB 0.168 68.744 68.868 -0.486 0.000 1.039 194 T HN 0.855 nan 8.240 nan 0.000 0.543 195 T N -0.269 114.050 114.554 -0.392 0.000 2.955 195 T HA 0.123 4.468 4.350 -0.009 0.000 0.251 195 T C 1.215 175.852 174.700 -0.105 0.000 1.002 195 T CA 0.456 62.409 62.100 -0.244 0.000 0.970 195 T CB 0.158 68.980 68.868 -0.077 0.000 1.091 195 T HN 0.700 nan 8.240 nan 0.000 0.495 196 D N 0.744 121.070 120.400 -0.122 0.000 2.366 196 D HA 0.036 4.671 4.640 -0.009 0.000 0.205 196 D C 0.716 177.099 176.300 0.138 0.000 1.022 196 D CA -0.365 53.660 54.000 0.041 0.000 0.868 196 D CB -0.752 40.061 40.800 0.022 0.000 0.953 196 D HN 0.345 nan 8.370 nan 0.000 0.514 197 F N 0.071 119.986 119.950 -0.058 0.000 3.093 197 F HA -0.306 4.216 4.527 -0.008 0.000 0.283 197 F C 1.835 177.643 175.800 0.013 0.000 0.848 197 F CA 0.293 58.214 58.000 -0.132 0.000 1.059 197 F CB -1.869 36.938 39.000 -0.322 0.000 1.191 197 F HN 0.189 nan 8.300 nan 0.000 0.514 198 A N -0.364 122.547 122.820 0.152 0.000 2.076 198 A HA -0.179 4.136 4.320 -0.009 0.000 0.220 198 A C 1.999 179.680 177.584 0.162 0.000 1.160 198 A CA 1.886 53.999 52.037 0.127 0.000 0.653 198 A CB -0.359 18.688 19.000 0.079 0.000 0.801 198 A HN 0.653 nan 8.150 nan 0.000 0.455 199 E N -1.608 118.732 120.200 0.234 0.000 2.479 199 E HA 0.080 4.425 4.350 -0.009 0.000 0.193 199 E C -0.732 176.066 176.600 0.329 0.000 1.049 199 E CA -0.384 56.160 56.400 0.240 0.000 0.870 199 E CB 0.095 29.920 29.700 0.209 0.000 0.944 199 E HN 0.563 nan 8.360 nan 0.000 0.492 200 F N 2.452 122.476 119.950 0.124 0.000 2.661 200 F HA 0.060 4.582 4.527 -0.008 0.000 0.356 200 F C 0.780 176.592 175.800 0.020 0.000 1.244 200 F CA -0.124 57.939 58.000 0.106 0.000 1.290 200 F CB -0.288 38.791 39.000 0.131 0.000 1.677 200 F HN -0.215 nan 8.300 nan 0.000 0.649 201 T N -1.551 113.076 114.554 0.122 0.000 2.912 201 T HA 0.339 4.684 4.350 -0.009 0.000 0.288 201 T C 0.869 175.597 174.700 0.047 0.000 1.030 201 T CA -0.854 61.279 62.100 0.055 0.000 1.020 201 T CB 1.788 70.687 68.868 0.051 0.000 1.056 201 T HN 0.230 nan 8.240 nan 0.000 0.480 202 L N 1.992 123.226 121.223 0.018 0.000 2.127 202 L HA 0.005 4.340 4.340 -0.009 0.000 0.211 202 L C 2.692 179.629 176.870 0.113 0.000 1.089 202 L CA 2.071 56.950 54.840 0.065 0.000 0.757 202 L CB -0.963 41.109 42.059 0.023 0.000 0.899 202 L HN 0.926 nan 8.230 nan 0.000 0.434 203 S N -0.523 115.215 115.700 0.063 0.000 2.356 203 S HA -0.218 4.247 4.470 -0.009 0.000 0.223 203 S C 1.818 176.437 174.600 0.031 0.000 1.032 203 S CA 1.991 60.218 58.200 0.046 0.000 1.005 203 S CB -0.421 62.796 63.200 0.028 0.000 0.867 203 S HN 0.722 nan 8.310 nan 0.000 0.449 204 N N -1.142 117.575 118.700 0.027 0.000 2.270 204 N HA -0.083 4.651 4.740 -0.009 0.000 0.181 204 N C 1.642 177.148 175.510 -0.007 0.000 1.016 204 N CA 1.196 54.236 53.050 -0.017 0.000 0.870 204 N CB -0.256 38.225 38.487 -0.010 0.000 0.979 204 N HN 0.500 nan 8.380 nan 0.000 0.431 205 Y N 2.341 122.612 120.300 -0.049 0.000 2.181 205 Y HA -0.155 4.390 4.550 -0.008 0.000 0.288 205 Y C 1.881 177.797 175.900 0.027 0.000 1.146 205 Y CA 1.517 59.603 58.100 -0.023 0.000 1.164 205 Y CB 0.005 38.455 38.460 -0.016 0.000 0.982 205 Y HN -0.133 nan 8.280 nan 0.000 0.515 206 K N -0.138 120.251 120.400 -0.018 0.000 2.097 206 K HA -0.220 4.094 4.320 -0.009 0.000 0.206 206 K C 2.338 178.881 176.600 -0.095 0.000 1.049 206 K CA 1.598 57.846 56.287 -0.065 0.000 0.933 206 K CB -0.228 32.302 32.500 0.050 0.000 0.717 206 K HN 0.288 nan 8.250 nan 0.000 0.442 207 R N 1.337 121.801 120.500 -0.060 0.000 2.066 207 R HA -0.094 4.240 4.340 -0.009 0.000 0.232 207 R C 2.182 178.546 176.300 0.106 0.000 1.131 207 R CA 1.238 57.349 56.100 0.017 0.000 0.955 207 R CB -0.249 29.962 30.300 -0.149 0.000 0.851 207 R HN 0.095 nan 8.270 nan 0.000 0.432 208 I N 0.360 120.912 120.570 -0.029 0.000 2.091 208 I HA -0.331 3.834 4.170 -0.009 0.000 0.239 208 I C 2.362 178.513 176.117 0.058 0.000 1.061 208 I CA 1.492 62.838 61.300 0.077 0.000 1.317 208 I CB -0.378 37.599 38.000 -0.037 0.000 1.031 208 I HN 0.071 nan 8.210 nan 0.000 0.401 209 V N 0.878 120.691 119.914 -0.168 0.000 2.295 209 V HA -0.323 3.791 4.120 -0.009 0.000 0.246 209 V C 2.555 178.623 176.094 -0.043 0.000 1.049 209 V CA 2.118 64.334 62.300 -0.140 0.000 1.024 209 V CB -0.699 30.924 31.823 -0.333 0.000 0.648 209 V HN 0.429 nan 8.190 nan 0.000 0.447 210 K N -0.842 119.504 120.400 -0.091 0.000 2.044 210 K HA -0.245 4.070 4.320 -0.009 0.000 0.210 210 K C 2.142 178.640 176.600 -0.169 0.000 1.049 210 K CA 2.322 58.481 56.287 -0.213 0.000 0.927 210 K CB -0.320 31.978 32.500 -0.337 0.000 0.713 210 K HN 0.522 nan 8.250 nan 0.000 0.443 211 Y N 0.702 121.122 120.300 0.200 0.000 2.314 211 Y HA -0.061 4.483 4.550 -0.009 0.000 0.294 211 Y C 2.231 178.250 175.900 0.199 0.000 1.119 211 Y CA 1.504 59.777 58.100 0.288 0.000 1.179 211 Y CB -0.034 38.574 38.460 0.247 0.000 1.025 211 Y HN 0.174 nan 8.280 nan 0.000 0.541 212 K N -1.432 119.134 120.400 0.275 0.000 2.296 212 K HA 0.034 4.349 4.320 -0.009 0.000 0.200 212 K C 1.010 177.771 176.600 0.268 0.000 1.048 212 K CA 1.779 58.181 56.287 0.191 0.000 0.966 212 K CB -0.129 32.458 32.500 0.145 0.000 0.754 212 K HN 0.079 nan 8.250 nan 0.000 0.466 213 T N -0.110 114.565 114.554 0.201 0.000 3.174 213 T HA 0.254 4.599 4.350 -0.009 0.000 0.252 213 T C 1.922 176.594 174.700 -0.046 0.000 0.984 213 T CA 0.272 62.433 62.100 0.102 0.000 1.113 213 T CB 0.035 68.993 68.868 0.151 0.000 1.088 213 T HN 0.269 nan 8.240 nan 0.000 0.442 214 A N 1.138 123.952 122.820 -0.011 0.000 1.884 214 A HA -0.171 4.144 4.320 -0.009 0.000 0.219 214 A C 1.960 179.489 177.584 -0.092 0.000 1.197 214 A CA 1.949 53.935 52.037 -0.084 0.000 0.637 214 A CB -1.266 17.580 19.000 -0.258 0.000 0.827 214 A HN 0.520 nan 8.150 nan 0.000 0.450 215 Y N -1.010 119.297 120.300 0.012 0.000 2.070 215 Y HA -0.278 4.266 4.550 -0.009 0.000 0.280 215 Y C 2.535 178.484 175.900 0.082 0.000 1.148 215 Y CA 2.187 60.318 58.100 0.050 0.000 1.125 215 Y CB -1.118 37.383 38.460 0.070 0.000 0.975 215 Y HN 0.658 nan 8.280 nan 0.000 0.492 216 Y N -1.352 119.047 120.300 0.165 0.000 2.457 216 Y HA 0.013 4.558 4.550 -0.009 0.000 0.292 216 Y C 1.927 177.831 175.900 0.007 0.000 1.125 216 Y CA 1.325 59.474 58.100 0.081 0.000 1.254 216 Y CB -1.011 37.477 38.460 0.047 0.000 1.012 216 Y HN -0.063 nan 8.280 nan 0.000 0.555 217 T N -0.669 113.477 114.554 -0.680 0.000 2.976 217 T HA 0.024 4.368 4.350 -0.009 0.000 0.257 217 T C 0.830 175.088 174.700 -0.737 0.000 1.051 217 T CA 1.518 63.120 62.100 -0.829 0.000 1.141 217 T CB -0.238 68.030 68.868 -1.001 0.000 0.881 217 T HN 0.432 nan 8.240 nan 0.000 0.461 218 Y N -0.326 119.827 120.300 -0.245 0.000 2.576 218 Y HA 0.432 4.976 4.550 -0.009 0.000 0.282 218 Y C 1.997 177.867 175.900 -0.049 0.000 1.139 218 Y CA -0.372 57.642 58.100 -0.143 0.000 1.265 218 Y CB -0.135 38.244 38.460 -0.136 0.000 1.376 218 Y HN -0.036 nan 8.280 nan 0.000 0.511 219 L N -0.062 121.228 121.223 0.113 0.000 2.005 219 L HA -0.198 4.136 4.340 -0.009 0.000 0.207 219 L C 2.268 179.219 176.870 0.135 0.000 1.072 219 L CA 1.599 56.515 54.840 0.127 0.000 0.744 219 L CB -0.580 41.568 42.059 0.148 0.000 0.895 219 L HN 0.333 nan 8.230 nan 0.000 0.433 220 L N 0.723 122.035 121.223 0.148 0.000 2.043 220 L HA -0.133 4.202 4.340 -0.009 0.000 0.212 220 L C -0.608 176.333 176.870 0.118 0.000 1.075 220 L CA 2.098 57.035 54.840 0.162 0.000 0.752 220 L CB -1.729 40.457 42.059 0.213 0.000 0.891 220 L HN 0.092 nan 8.230 nan 0.000 0.432 221 P HA -0.167 nan 4.420 nan 0.000 0.214 221 P C 2.126 179.455 177.300 0.049 0.000 1.163 221 P CA 1.592 64.706 63.100 0.023 0.000 0.883 221 P CB -0.049 31.611 31.700 -0.066 0.000 0.788 222 L N -1.331 119.948 121.223 0.093 0.000 2.046 222 L HA -0.153 4.182 4.340 -0.009 0.000 0.208 222 L C 2.421 179.358 176.870 0.111 0.000 1.077 222 L CA 1.344 56.301 54.840 0.194 0.000 0.747 222 L CB -1.275 40.974 42.059 0.316 0.000 0.896 222 L HN -0.126 nan 8.230 nan 0.000 0.432 223 V N -0.143 119.820 119.914 0.081 0.000 2.295 223 V HA -0.309 3.805 4.120 -0.009 0.000 0.246 223 V C 2.506 178.585 176.094 -0.025 0.000 1.049 223 V CA 1.989 64.305 62.300 0.026 0.000 1.024 223 V CB -0.349 31.517 31.823 0.071 0.000 0.648 223 V HN 0.394 nan 8.190 nan 0.000 0.447 224 M N -0.102 119.500 119.600 0.002 0.000 2.229 224 M HA -0.065 4.410 4.480 -0.009 0.000 0.264 224 M C 2.197 178.425 176.300 -0.121 0.000 1.063 224 M CA 1.832 57.097 55.300 -0.057 0.000 1.114 224 M CB -0.772 31.836 32.600 0.013 0.000 1.387 224 M HN 0.496 nan 8.290 nan 0.000 0.420 225 G N 0.537 109.299 108.800 -0.064 0.000 2.402 225 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.216 225 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.216 225 G C 1.500 176.330 174.900 -0.117 0.000 1.162 225 G CA 0.383 45.443 45.100 -0.068 0.000 0.777 225 G HN 0.327 nan 8.290 nan 0.000 0.539 226 L N 0.046 121.185 121.223 -0.141 0.000 2.083 226 L HA -0.010 4.324 4.340 -0.009 0.000 0.209 226 L C 2.830 179.571 176.870 -0.214 0.000 1.083 226 L CA 0.634 55.346 54.840 -0.213 0.000 0.752 226 L CB -0.319 41.564 42.059 -0.293 0.000 0.899 226 L HN 0.205 nan 8.230 nan 0.000 0.433 227 I N -0.237 120.184 120.570 -0.249 0.000 2.202 227 I HA -0.226 3.939 4.170 -0.009 0.000 0.242 227 I C 2.421 178.210 176.117 -0.547 0.000 1.091 227 I CA 1.396 62.479 61.300 -0.361 0.000 1.368 227 I CB -0.265 37.488 38.000 -0.412 0.000 1.058 227 I HN 0.167 nan 8.210 nan 0.000 0.410 228 V N -1.490 118.074 119.914 -0.584 0.000 3.078 228 V HA -0.106 4.009 4.120 -0.009 0.000 0.265 228 V C 1.951 177.913 176.094 -0.220 0.000 1.122 228 V CA 1.716 63.685 62.300 -0.551 0.000 1.141 228 V CB -0.944 30.654 31.823 -0.376 0.000 0.735 228 V HN 0.513 nan 8.190 nan 0.000 0.498 229 S N -0.632 114.963 115.700 -0.174 0.000 2.557 229 S HA 0.215 4.680 4.470 -0.009 0.000 0.223 229 S C 0.511 175.067 174.600 -0.074 0.000 0.969 229 S CA 0.211 58.358 58.200 -0.088 0.000 0.927 229 S CB -0.568 62.588 63.200 -0.073 0.000 0.806 229 S HN 0.754 nan 8.310 nan 0.000 0.489 230 E N 0.270 120.411 120.200 -0.097 0.000 2.252 230 E HA -0.227 4.118 4.350 -0.009 0.000 0.218 230 E C 0.401 176.963 176.600 -0.064 0.000 1.253 230 E CA 0.443 56.811 56.400 -0.054 0.000 0.705 230 E CB -1.775 27.928 29.700 0.005 0.000 1.172 230 E HN 0.750 nan 8.360 nan 0.000 0.369 231 A N 0.048 122.806 122.820 -0.104 0.000 2.671 231 A HA 0.287 4.602 4.320 -0.009 0.000 0.265 231 A C 1.293 178.785 177.584 -0.153 0.000 1.148 231 A CA 0.159 52.128 52.037 -0.113 0.000 0.977 231 A CB 0.222 19.151 19.000 -0.118 0.000 1.242 231 A HN 0.300 nan 8.150 nan 0.000 0.591 232 L N 0.682 121.813 121.223 -0.153 0.000 2.021 232 L HA -0.126 4.209 4.340 -0.009 0.000 0.215 232 L C -0.797 175.996 176.870 -0.128 0.000 1.074 232 L CA 2.535 57.278 54.840 -0.162 0.000 0.760 232 L CB -0.616 41.374 42.059 -0.115 0.000 0.889 232 L HN 0.228 nan 8.230 nan 0.000 0.433 233 P HA -0.158 nan 4.420 nan 0.000 0.218 233 P C 1.540 178.801 177.300 -0.066 0.000 1.148 233 P CA 1.961 65.026 63.100 -0.059 0.000 0.822 233 P CB -0.339 31.338 31.700 -0.038 0.000 0.784 234 T N -3.103 111.402 114.554 -0.082 0.000 3.077 234 T HA -0.013 4.331 4.350 -0.009 0.000 0.269 234 T C 0.711 175.364 174.700 -0.078 0.000 1.146 234 T CA 0.433 62.490 62.100 -0.072 0.000 1.091 234 T CB -1.350 67.475 68.868 -0.071 0.000 0.892 234 T HN 0.009 nan 8.240 nan 0.000 0.533 235 V N -2.068 117.776 119.914 -0.116 0.000 2.881 235 V HA 0.539 4.653 4.120 -0.009 0.000 0.316 235 V C -0.427 175.646 176.094 -0.036 0.000 1.070 235 V CA -1.460 60.785 62.300 -0.093 0.000 0.976 235 V CB 1.851 33.526 31.823 -0.247 0.000 1.038 235 V HN 0.152 nan 8.190 nan 0.000 0.446 236 D N 2.666 123.075 120.400 0.016 0.000 2.374 236 D HA 0.132 4.767 4.640 -0.009 0.000 0.240 236 D C 0.684 177.005 176.300 0.035 0.000 1.229 236 D CA -0.314 53.700 54.000 0.022 0.000 0.895 236 D CB 1.459 42.276 40.800 0.029 0.000 1.046 236 D HN 0.690 nan 8.370 nan 0.000 0.498 237 M N 3.763 123.374 119.600 0.018 0.000 2.229 237 M HA 0.034 4.509 4.480 -0.009 0.000 0.264 237 M C 1.880 178.203 176.300 0.039 0.000 1.063 237 M CA 1.355 56.674 55.300 0.031 0.000 1.114 237 M CB -0.591 32.022 32.600 0.022 0.000 1.387 237 M HN 0.454 nan 8.290 nan 0.000 0.420 238 G N -1.093 107.723 108.800 0.027 0.000 2.421 238 G HA2 -0.155 3.800 3.960 -0.009 0.000 0.216 238 G HA3 -0.155 3.800 3.960 -0.009 0.000 0.216 238 G C 1.421 176.328 174.900 0.011 0.000 1.171 238 G CA 1.170 46.282 45.100 0.020 0.000 0.775 238 G HN 0.395 nan 8.290 nan 0.000 0.543 239 V N 0.899 120.821 119.914 0.013 0.000 2.453 239 V HA -0.137 3.978 4.120 -0.009 0.000 0.247 239 V C 3.129 179.229 176.094 0.010 0.000 1.048 239 V CA 2.205 64.504 62.300 -0.001 0.000 1.049 239 V CB -0.750 31.074 31.823 0.001 0.000 0.672 239 V HN 0.381 nan 8.190 nan 0.000 0.457 240 T N -0.140 114.452 114.554 0.064 0.000 2.708 240 T HA -0.199 4.145 4.350 -0.009 0.000 0.266 240 T C 1.794 176.524 174.700 0.051 0.000 1.037 240 T CA 1.690 63.858 62.100 0.112 0.000 1.146 240 T CB -0.235 68.754 68.868 0.200 0.000 0.865 240 T HN 0.591 nan 8.240 nan 0.000 0.435 241 E N 0.848 121.068 120.200 0.034 0.000 2.106 241 E HA -0.126 4.219 4.350 -0.009 0.000 0.192 241 E C 2.342 178.905 176.600 -0.061 0.000 0.984 241 E CA 0.718 57.116 56.400 -0.003 0.000 0.806 241 E CB -0.108 29.606 29.700 0.024 0.000 0.750 241 E HN 0.562 nan 8.360 nan 0.000 0.458 242 E N 0.778 120.946 120.200 -0.053 0.000 2.058 242 E HA -0.197 4.147 4.350 -0.009 0.000 0.194 242 E C 2.221 178.746 176.600 -0.124 0.000 0.997 242 E CA 0.788 57.138 56.400 -0.084 0.000 0.801 242 E CB -0.027 29.630 29.700 -0.073 0.000 0.746 242 E HN 0.210 nan 8.360 nan 0.000 0.450 243 L N 0.174 121.325 121.223 -0.120 0.000 2.027 243 L HA -0.185 4.149 4.340 -0.009 0.000 0.206 243 L C 2.531 179.298 176.870 -0.172 0.000 1.074 243 L CA 1.170 55.909 54.840 -0.169 0.000 0.745 243 L CB -0.340 41.627 42.059 -0.154 0.000 0.898 243 L HN 0.132 nan 8.230 nan 0.000 0.433 244 A N -0.578 122.180 122.820 -0.103 0.000 1.908 244 A HA -0.242 4.072 4.320 -0.009 0.000 0.218 244 A C 2.248 179.720 177.584 -0.188 0.000 1.181 244 A CA 1.767 53.759 52.037 -0.076 0.000 0.627 244 A CB -0.378 18.620 19.000 -0.004 0.000 0.818 244 A HN 0.332 nan 8.150 nan 0.000 0.445 245 M N -1.269 118.200 119.600 -0.219 0.000 2.200 245 M HA -0.033 4.441 4.480 -0.009 0.000 0.265 245 M C 2.177 178.368 176.300 -0.183 0.000 1.066 245 M CA 1.110 56.259 55.300 -0.251 0.000 1.127 245 M CB -1.395 31.052 32.600 -0.255 0.000 1.379 245 M HN 0.464 nan 8.290 nan 0.000 0.420 246 L N 0.811 121.926 121.223 -0.179 0.000 2.005 246 L HA -0.103 4.231 4.340 -0.009 0.000 0.207 246 L C 2.329 179.111 176.870 -0.146 0.000 1.072 246 L CA 1.820 56.568 54.840 -0.154 0.000 0.744 246 L CB -0.599 41.328 42.059 -0.220 0.000 0.895 246 L HN 0.198 nan 8.230 nan 0.000 0.433 247 M N -0.947 118.485 119.600 -0.279 0.000 2.159 247 M HA -0.120 4.355 4.480 -0.009 0.000 0.263 247 M C 2.118 178.131 176.300 -0.478 0.000 1.063 247 M CA 1.596 56.695 55.300 -0.334 0.000 1.110 247 M CB -1.013 31.194 32.600 -0.654 0.000 1.374 247 M HN 0.505 nan 8.290 nan 0.000 0.411 248 G N -0.014 108.487 108.800 -0.498 0.000 2.418 248 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.217 248 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.217 248 G C 1.341 176.295 174.900 0.091 0.000 1.158 248 G CA 0.960 45.976 45.100 -0.139 0.000 0.771 248 G HN 0.553 nan 8.290 nan 0.000 0.545 249 E N -0.600 119.639 120.200 0.064 0.000 2.051 249 E HA -0.210 4.135 4.350 -0.009 0.000 0.192 249 E C 2.113 178.884 176.600 0.285 0.000 0.991 249 E CA 0.974 57.465 56.400 0.150 0.000 0.799 249 E CB -0.353 29.439 29.700 0.153 0.000 0.748 249 E HN 0.494 nan 8.360 nan 0.000 0.449 250 Y N 0.264 120.689 120.300 0.207 0.000 2.224 250 Y HA -0.245 4.300 4.550 -0.009 0.000 0.289 250 Y C 1.890 177.930 175.900 0.233 0.000 1.146 250 Y CA 1.851 60.111 58.100 0.266 0.000 1.182 250 Y CB -0.578 37.988 38.460 0.176 0.000 0.983 250 Y HN 0.179 nan 8.280 nan 0.000 0.524 251 F N 1.007 120.948 119.950 -0.014 0.000 2.134 251 F HA -0.194 4.329 4.527 -0.007 0.000 0.299 251 F C 2.401 178.172 175.800 -0.050 0.000 1.097 251 F CA 2.154 60.119 58.000 -0.057 0.000 1.264 251 F CB -0.476 38.641 39.000 0.194 0.000 1.001 251 F HN 0.174 nan 8.300 nan 0.000 0.479 252 Q N 0.129 120.005 119.800 0.127 0.000 2.187 252 Q HA -0.064 4.271 4.340 -0.009 0.000 0.199 252 Q C 2.045 178.068 176.000 0.039 0.000 0.957 252 Q CA 1.561 57.412 55.803 0.081 0.000 0.857 252 Q CB -0.505 28.334 28.738 0.169 0.000 0.929 252 Q HN 0.340 nan 8.270 nan 0.000 0.453 253 V N 0.670 120.606 119.914 0.037 0.000 2.343 253 V HA -0.300 3.815 4.120 -0.009 0.000 0.247 253 V C 2.173 178.144 176.094 -0.205 0.000 1.051 253 V CA 2.156 64.422 62.300 -0.056 0.000 1.036 253 V CB -0.518 31.160 31.823 -0.241 0.000 0.654 253 V HN 0.462 nan 8.190 nan 0.000 0.451 254 Q N -0.490 119.111 119.800 -0.332 0.000 2.084 254 Q HA -0.277 4.057 4.340 -0.009 0.000 0.202 254 Q C 2.085 177.876 176.000 -0.348 0.000 0.978 254 Q CA 2.007 57.552 55.803 -0.430 0.000 0.844 254 Q CB -0.273 28.124 28.738 -0.569 0.000 0.898 254 Q HN 0.705 nan 8.270 nan 0.000 0.426 255 D N 0.416 120.610 120.400 -0.344 0.000 2.178 255 D HA -0.167 4.468 4.640 -0.009 0.000 0.201 255 D C 1.185 177.427 176.300 -0.096 0.000 0.980 255 D CA 1.159 55.018 54.000 -0.234 0.000 0.842 255 D CB 0.090 40.773 40.800 -0.195 0.000 0.948 255 D HN 0.115 nan 8.370 nan 0.000 0.472 256 D N -0.611 119.767 120.400 -0.036 0.000 2.103 256 D HA -0.096 4.539 4.640 -0.009 0.000 0.199 256 D C 2.307 178.604 176.300 -0.005 0.000 0.978 256 D CA 0.622 54.647 54.000 0.042 0.000 0.829 256 D CB -0.405 40.487 40.800 0.153 0.000 0.981 256 D HN 0.125 nan 8.370 nan 0.000 0.464 257 V N 1.096 120.976 119.914 -0.057 0.000 2.287 257 V HA -0.271 3.844 4.120 -0.009 0.000 0.248 257 V C 2.525 178.606 176.094 -0.021 0.000 1.053 257 V CA 1.511 63.790 62.300 -0.036 0.000 1.027 257 V CB -0.447 31.202 31.823 -0.290 0.000 0.646 257 V HN 0.219 nan 8.190 nan 0.000 0.447 258 M N -0.367 119.175 119.600 -0.096 0.000 2.202 258 M HA -0.230 4.245 4.480 -0.009 0.000 0.262 258 M C 1.990 178.260 176.300 -0.049 0.000 1.063 258 M CA 2.207 57.467 55.300 -0.066 0.000 1.097 258 M CB -0.641 31.893 32.600 -0.110 0.000 1.382 258 M HN 0.386 nan 8.290 nan 0.000 0.413 259 D N -0.499 119.867 120.400 -0.057 0.000 2.149 259 D HA -0.190 4.444 4.640 -0.009 0.000 0.198 259 D C 2.048 178.293 176.300 -0.091 0.000 0.990 259 D CA 1.222 55.194 54.000 -0.047 0.000 0.839 259 D CB 0.124 40.915 40.800 -0.016 0.000 0.948 259 D HN 0.426 nan 8.370 nan 0.000 0.460 260 C N -1.285 117.905 119.300 -0.183 0.000 2.527 260 C HA 0.193 4.648 4.460 -0.009 0.000 0.280 260 C C 1.745 176.434 174.990 -0.501 0.000 1.353 260 C CA -0.041 58.736 59.018 -0.401 0.000 1.749 260 C CB -1.173 26.195 27.740 -0.619 0.000 2.088 260 C HN 0.315 nan 8.230 nan 0.000 0.508 261 F N 0.541 120.496 119.950 0.009 0.000 2.727 261 F HA 0.280 4.799 4.527 -0.014 0.000 0.302 261 F C 1.205 176.989 175.800 -0.027 0.000 1.107 261 F CA 0.118 58.114 58.000 -0.007 0.000 1.277 261 F CB -0.668 38.322 39.000 -0.017 0.000 1.079 261 F HN -0.098 nan 8.300 nan 0.000 0.594 262 T N 3.367 117.982 114.554 0.101 0.000 2.832 262 T HA 0.265 4.610 4.350 -0.009 0.000 0.296 262 T C -2.425 172.290 174.700 0.025 0.000 0.968 262 T CA -1.239 60.887 62.100 0.044 0.000 1.107 262 T CB 0.990 69.857 68.868 -0.002 0.000 0.916 262 T HN -0.262 nan 8.240 nan 0.000 0.517 263 P HA 0.144 nan 4.420 nan 0.000 0.264 263 P C -1.920 175.382 177.300 0.004 0.000 1.193 263 P CA -1.245 61.863 63.100 0.014 0.000 0.763 263 P CB 0.223 31.930 31.700 0.012 0.000 0.810 264 P HA -0.210 nan 4.420 nan 0.000 0.217 264 P C 1.096 178.396 177.300 -0.001 0.000 1.148 264 P CA 1.399 64.498 63.100 -0.001 0.000 0.828 264 P CB 0.067 31.765 31.700 -0.003 0.000 0.783 265 E N -0.757 119.443 120.200 -0.000 0.000 2.118 265 E HA -0.177 4.168 4.350 -0.009 0.000 0.195 265 E C 2.019 178.618 176.600 -0.001 0.000 0.992 265 E CA 1.270 57.670 56.400 -0.000 0.000 0.804 265 E CB -0.459 29.241 29.700 -0.000 0.000 0.741 265 E HN 0.314 nan 8.360 nan 0.000 0.458 266 R N -0.607 119.892 120.500 -0.003 0.000 2.064 266 R HA 0.078 4.412 4.340 -0.009 0.000 0.221 266 R C 2.227 178.522 176.300 -0.009 0.000 1.136 266 R CA 0.512 56.608 56.100 -0.007 0.000 0.980 266 R CB -0.496 29.798 30.300 -0.009 0.000 0.876 266 R HN 0.094 nan 8.270 nan 0.000 0.437 267 L N 0.343 121.560 121.223 -0.010 0.000 2.131 267 L HA -0.014 4.320 4.340 -0.009 0.000 0.210 267 L C 1.279 178.148 176.870 -0.003 0.000 1.092 267 L CA 2.405 57.237 54.840 -0.013 0.000 0.759 267 L CB -0.481 41.570 42.059 -0.014 0.000 0.903 267 L HN 0.573 nan 8.230 nan 0.000 0.435 268 G N -1.269 107.533 108.800 0.003 0.000 2.194 268 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.236 268 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.236 268 G C 0.329 175.241 174.900 0.021 0.000 0.987 268 G CA 0.416 45.523 45.100 0.012 0.000 0.635 268 G HN 0.608 nan 8.290 nan 0.000 0.520 269 K N -0.805 119.606 120.400 0.018 0.000 2.556 269 K HA 0.723 5.038 4.320 -0.009 0.000 0.274 269 K C -0.940 175.669 176.600 0.015 0.000 0.966 269 K CA -0.982 55.321 56.287 0.026 0.000 0.865 269 K CB 2.212 34.738 32.500 0.042 0.000 1.444 269 K HN 0.277 nan 8.250 nan 0.000 0.433 270 V N 1.376 121.300 119.914 0.017 0.000 2.432 270 V HA 0.323 4.438 4.120 -0.009 0.000 0.275 270 V C 0.846 176.944 176.094 0.008 0.000 1.043 270 V CA -0.286 62.018 62.300 0.006 0.000 0.925 270 V CB 1.065 32.889 31.823 0.002 0.000 0.985 270 V HN 0.882 nan 8.190 nan 0.000 0.466 271 G N 2.899 111.695 108.800 -0.007 0.000 2.380 271 G HA2 0.346 4.301 3.960 -0.009 0.000 0.242 271 G HA3 0.346 4.301 3.960 -0.009 0.000 0.242 271 G C 0.784 175.678 174.900 -0.009 0.000 1.298 271 G CA 0.495 45.590 45.100 -0.009 0.000 0.878 271 G HN 0.957 nan 8.290 nan 0.000 0.542 272 T N -1.411 113.147 114.554 0.006 0.000 3.043 272 T HA 0.127 4.471 4.350 -0.009 0.000 0.272 272 T C 1.109 175.804 174.700 -0.008 0.000 0.990 272 T CA 0.236 62.336 62.100 0.000 0.000 0.897 272 T CB 0.416 69.302 68.868 0.028 0.000 1.111 272 T HN 0.303 nan 8.240 nan 0.000 0.529 273 D N 2.243 122.652 120.400 0.015 0.000 2.116 273 D HA -0.036 4.599 4.640 -0.009 0.000 0.193 273 D C 1.871 178.157 176.300 -0.024 0.000 0.998 273 D CA 1.116 55.146 54.000 0.050 0.000 0.836 273 D CB -0.197 40.669 40.800 0.110 0.000 0.951 273 D HN 0.423 nan 8.370 nan 0.000 0.449 274 I N 0.493 121.007 120.570 -0.094 0.000 2.179 274 I HA -0.296 3.869 4.170 -0.009 0.000 0.242 274 I C 2.357 178.159 176.117 -0.524 0.000 1.088 274 I CA 1.126 62.205 61.300 -0.369 0.000 1.357 274 I CB -0.190 37.680 38.000 -0.216 0.000 1.051 274 I HN -0.079 nan 8.210 nan 0.000 0.409 275 Q N 0.504 120.143 119.800 -0.269 0.000 2.124 275 Q HA -0.204 4.131 4.340 -0.009 0.000 0.202 275 Q C 1.313 177.208 176.000 -0.174 0.000 0.977 275 Q CA 1.385 57.062 55.803 -0.210 0.000 0.850 275 Q CB -0.168 28.502 28.738 -0.114 0.000 0.901 275 Q HN 0.416 nan 8.270 nan 0.000 0.429 276 D N -0.791 119.536 120.400 -0.121 0.000 2.340 276 D HA 0.220 4.855 4.640 -0.009 0.000 0.220 276 D C -0.035 176.244 176.300 -0.035 0.000 1.039 276 D CA 0.687 54.659 54.000 -0.047 0.000 0.866 276 D CB 0.142 40.952 40.800 0.017 0.000 0.913 276 D HN 0.219 nan 8.370 nan 0.000 0.523 277 A N 0.587 123.306 122.820 -0.168 0.000 2.791 277 A HA -0.242 4.073 4.320 -0.009 0.000 0.292 277 A C 0.399 178.276 177.584 0.488 0.000 1.487 277 A CA 0.573 52.613 52.037 0.005 0.000 0.760 277 A CB -1.609 17.462 19.000 0.118 0.000 1.031 277 A HN 0.024 nan 8.150 nan 0.000 0.503 278 K N -0.634 119.981 120.400 0.360 0.000 2.295 278 K HA 0.215 4.530 4.320 -0.009 0.000 0.270 278 K C 0.590 177.407 176.600 0.362 0.000 1.011 278 K CA -0.109 56.376 56.287 0.330 0.000 0.953 278 K CB 0.787 33.416 32.500 0.215 0.000 0.956 278 K HN 0.761 nan 8.250 nan 0.000 0.477 279 C N 4.224 123.504 119.300 -0.032 0.000 2.518 279 C HA 0.120 4.575 4.460 -0.009 0.000 0.456 279 C C 0.883 175.901 174.990 0.047 0.000 1.016 279 C CA -0.350 58.387 59.018 -0.468 0.000 1.210 279 C CB -2.403 24.953 27.740 -0.640 0.000 1.542 279 C HN 0.678 nan 8.230 nan 0.000 0.545 280 S N 3.208 118.988 115.700 0.134 0.000 2.693 280 S HA 0.300 4.764 4.470 -0.009 0.000 0.276 280 S C 0.570 175.021 174.600 -0.248 0.000 1.192 280 S CA -0.629 57.658 58.200 0.145 0.000 0.994 280 S CB 0.489 63.797 63.200 0.179 0.000 1.012 280 S HN 0.875 nan 8.310 nan 0.000 0.550 281 W N 1.246 122.171 121.300 -0.625 0.000 2.358 281 W HA -0.042 4.612 4.660 -0.009 0.000 0.303 281 W C 1.601 177.808 176.519 -0.521 0.000 1.208 281 W CA 1.237 58.004 57.345 -0.963 0.000 1.274 281 W CB -0.622 28.452 29.460 -0.643 0.000 1.138 281 W HN 0.679 nan 8.180 nan 0.000 0.515 282 L N 0.422 121.406 121.223 -0.399 0.000 1.994 282 L HA -0.210 4.125 4.340 -0.009 0.000 0.208 282 L C 2.795 179.248 176.870 -0.694 0.000 1.071 282 L CA 1.557 55.971 54.840 -0.709 0.000 0.745 282 L CB -1.689 39.901 42.059 -0.782 0.000 0.892 282 L HN 0.069 nan 8.230 nan 0.000 0.431 283 A N 0.493 123.114 122.820 -0.331 0.000 1.849 283 A HA -0.243 4.072 4.320 -0.009 0.000 0.217 283 A C 2.377 179.820 177.584 -0.235 0.000 1.202 283 A CA 2.841 54.795 52.037 -0.138 0.000 0.629 283 A CB -1.262 17.862 19.000 0.206 0.000 0.834 283 A HN 0.336 nan 8.150 nan 0.000 0.447 284 V N -2.383 117.379 119.914 -0.254 0.000 2.295 284 V HA -0.213 3.901 4.120 -0.009 0.000 0.246 284 V C 2.213 178.066 176.094 -0.401 0.000 1.049 284 V CA 2.880 65.026 62.300 -0.257 0.000 1.024 284 V CB -1.985 29.686 31.823 -0.252 0.000 0.648 284 V HN 0.474 nan 8.190 nan 0.000 0.447 285 T N 0.636 114.788 114.554 -0.669 0.000 2.684 285 T HA -0.161 4.183 4.350 -0.009 0.000 0.267 285 T C 1.560 175.985 174.700 -0.458 0.000 1.036 285 T CA 2.270 63.946 62.100 -0.707 0.000 1.148 285 T CB -0.567 67.525 68.868 -1.295 0.000 0.863 285 T HN 0.613 nan 8.240 nan 0.000 0.436 286 F N 1.845 121.468 119.950 -0.545 0.000 2.069 286 F HA -0.049 4.474 4.527 -0.007 0.000 0.298 286 F C 1.989 177.571 175.800 -0.363 0.000 1.113 286 F CA 1.208 58.982 58.000 -0.377 0.000 1.214 286 F CB -0.575 38.257 39.000 -0.280 0.000 0.978 286 F HN 0.030 nan 8.300 nan 0.000 0.474 287 L N 0.093 121.052 121.223 -0.441 0.000 2.079 287 L HA -0.230 4.105 4.340 -0.009 0.000 0.210 287 L C 2.758 179.385 176.870 -0.404 0.000 1.081 287 L CA 1.188 55.725 54.840 -0.505 0.000 0.752 287 L CB -1.260 40.556 42.059 -0.405 0.000 0.896 287 L HN 0.309 nan 8.230 nan 0.000 0.433 288 A N 0.817 123.441 122.820 -0.326 0.000 2.015 288 A HA -0.190 4.125 4.320 -0.009 0.000 0.219 288 A C 2.248 179.681 177.584 -0.253 0.000 1.163 288 A CA 1.819 53.710 52.037 -0.242 0.000 0.646 288 A CB -0.275 18.604 19.000 -0.202 0.000 0.806 288 A HN 0.580 nan 8.150 nan 0.000 0.448 289 K N -1.386 118.813 120.400 -0.335 0.000 2.360 289 K HA 0.531 4.845 4.320 -0.009 0.000 0.196 289 K C 0.700 177.078 176.600 -0.369 0.000 1.049 289 K CA 0.452 56.561 56.287 -0.296 0.000 1.049 289 K CB -0.039 32.313 32.500 -0.248 0.000 0.881 289 K HN 0.218 nan 8.250 nan 0.000 0.542 290 A N 2.193 124.659 122.820 -0.590 0.000 2.425 290 A HA 0.275 4.590 4.320 -0.009 0.000 0.242 290 A C 0.398 177.785 177.584 -0.330 0.000 1.077 290 A CA -0.128 51.529 52.037 -0.633 0.000 0.781 290 A CB 0.308 18.627 19.000 -1.136 0.000 1.020 290 A HN 0.517 nan 8.150 nan 0.000 0.494 291 S N 1.221 116.790 115.700 -0.219 0.000 2.645 291 S HA 0.251 4.715 4.470 -0.009 0.000 0.266 291 S C 1.123 175.667 174.600 -0.094 0.000 1.258 291 S CA 0.107 58.234 58.200 -0.121 0.000 0.990 291 S CB 0.975 64.133 63.200 -0.071 0.000 0.967 291 S HN 0.678 nan 8.310 nan 0.000 0.556 292 S N 0.924 116.590 115.700 -0.057 0.000 2.400 292 S HA -0.081 4.384 4.470 -0.009 0.000 0.232 292 S C 2.171 176.768 174.600 -0.004 0.000 1.025 292 S CA 1.177 59.358 58.200 -0.031 0.000 0.993 292 S CB -1.028 62.161 63.200 -0.019 0.000 0.808 292 S HN 0.870 nan 8.310 nan 0.000 0.478 293 A N 1.186 124.007 122.820 0.001 0.000 1.873 293 A HA -0.137 4.178 4.320 -0.009 0.000 0.215 293 A C 2.094 179.711 177.584 0.055 0.000 1.186 293 A CA 1.350 53.401 52.037 0.024 0.000 0.616 293 A CB -0.638 18.373 19.000 0.019 0.000 0.823 293 A HN 0.486 nan 8.150 nan 0.000 0.442 294 Q N -0.583 119.251 119.800 0.056 0.000 2.124 294 Q HA -0.106 4.229 4.340 -0.009 0.000 0.202 294 Q C 2.066 178.205 176.000 0.232 0.000 0.977 294 Q CA 1.662 57.561 55.803 0.159 0.000 0.850 294 Q CB -0.260 28.536 28.738 0.096 0.000 0.901 294 Q HN 0.480 nan 8.270 nan 0.000 0.429 295 V N 0.414 120.379 119.914 0.085 0.000 2.427 295 V HA -0.243 3.871 4.120 -0.009 0.000 0.248 295 V C 2.129 178.320 176.094 0.161 0.000 1.051 295 V CA 1.608 63.965 62.300 0.096 0.000 1.048 295 V CB -0.860 30.947 31.823 -0.027 0.000 0.666 295 V HN 0.409 nan 8.190 nan 0.000 0.456 296 A N -0.356 122.529 122.820 0.108 0.000 1.858 296 A HA -0.287 4.028 4.320 -0.009 0.000 0.216 296 A C 2.259 179.903 177.584 0.099 0.000 1.190 296 A CA 2.101 54.195 52.037 0.095 0.000 0.617 296 A CB -0.596 18.440 19.000 0.060 0.000 0.827 296 A HN 0.574 nan 8.150 nan 0.000 0.443 297 E N -1.286 118.973 120.200 0.098 0.000 2.070 297 E HA -0.237 4.107 4.350 -0.009 0.000 0.197 297 E C 1.787 178.419 176.600 0.053 0.000 1.004 297 E CA 1.545 57.984 56.400 0.064 0.000 0.805 297 E CB -0.287 29.452 29.700 0.065 0.000 0.744 297 E HN 0.621 nan 8.360 nan 0.000 0.451 298 F N 1.630 121.549 119.950 -0.051 0.000 2.091 298 F HA -0.231 4.290 4.527 -0.010 0.000 0.299 298 F C 2.003 177.721 175.800 -0.137 0.000 1.103 298 F CA 1.764 59.670 58.000 -0.158 0.000 1.228 298 F CB -0.026 38.883 39.000 -0.151 0.000 0.984 298 F HN -0.139 nan 8.300 nan 0.000 0.477 299 K N -0.090 120.333 120.400 0.039 0.000 2.209 299 K HA -0.065 4.249 4.320 -0.009 0.000 0.204 299 K C 1.902 178.503 176.600 0.002 0.000 1.048 299 K CA 0.973 57.289 56.287 0.048 0.000 0.940 299 K CB -0.352 32.276 32.500 0.213 0.000 0.729 299 K HN 0.385 nan 8.250 nan 0.000 0.451 300 A N 0.501 123.304 122.820 -0.029 0.000 2.275 300 A HA 0.076 4.390 4.320 -0.009 0.000 0.212 300 A C 1.182 178.720 177.584 -0.077 0.000 1.201 300 A CA 0.338 52.357 52.037 -0.030 0.000 0.843 300 A CB 0.159 19.152 19.000 -0.010 0.000 0.873 300 A HN 0.174 nan 8.150 nan 0.000 0.492 301 N N -2.164 116.447 118.700 -0.148 0.000 2.211 301 N HA 0.094 4.829 4.740 -0.009 0.000 0.216 301 N C -0.754 174.617 175.510 -0.231 0.000 1.240 301 N CA -0.032 52.914 53.050 -0.174 0.000 0.895 301 N CB 0.396 38.777 38.487 -0.176 0.000 1.102 301 N HN 0.447 nan 8.380 nan 0.000 0.498 302 Y N 1.660 121.636 120.300 -0.540 0.000 2.359 302 Y HA 0.379 4.921 4.550 -0.013 0.000 0.330 302 Y C 1.297 177.044 175.900 -0.255 0.000 1.143 302 Y CA 0.796 58.542 58.100 -0.590 0.000 1.318 302 Y CB 0.675 38.360 38.460 -1.292 0.000 1.234 302 Y HN 0.332 nan 8.280 nan 0.000 0.522 303 G N 3.140 111.553 108.800 -0.645 0.000 2.212 303 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.255 303 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.255 303 G C -0.288 174.486 174.900 -0.210 0.000 1.062 303 G CA 0.309 45.181 45.100 -0.380 0.000 0.815 303 G HN 0.823 nan 8.290 nan 0.000 0.497 304 S N -1.389 114.181 115.700 -0.217 0.000 2.521 304 S HA 0.686 5.150 4.470 -0.009 0.000 0.295 304 S C 1.474 175.997 174.600 -0.127 0.000 1.098 304 S CA 0.646 58.763 58.200 -0.137 0.000 0.999 304 S CB 1.400 64.528 63.200 -0.119 0.000 1.034 304 S HN 1.258 nan 8.310 nan 0.000 0.483 305 G N 1.884 110.631 108.800 -0.088 0.000 2.484 305 G HA2 -0.045 3.909 3.960 -0.009 0.000 0.218 305 G HA3 -0.045 3.909 3.960 -0.009 0.000 0.218 305 G C 0.445 175.304 174.900 -0.069 0.000 1.130 305 G CA 0.127 45.184 45.100 -0.072 0.000 0.784 305 G HN 0.751 nan 8.290 nan 0.000 0.543 306 D N 1.359 121.719 120.400 -0.068 0.000 2.455 306 D HA -0.005 4.629 4.640 -0.009 0.000 0.265 306 D C 2.038 178.296 176.300 -0.069 0.000 1.284 306 D CA 0.585 54.549 54.000 -0.061 0.000 0.944 306 D CB 0.676 41.441 40.800 -0.058 0.000 1.121 306 D HN 0.200 nan 8.370 nan 0.000 0.525 307 S N 3.098 118.763 115.700 -0.058 0.000 2.441 307 S HA -0.259 4.206 4.470 -0.009 0.000 0.242 307 S C 1.376 175.939 174.600 -0.062 0.000 1.018 307 S CA 1.226 59.391 58.200 -0.059 0.000 0.988 307 S CB -0.205 62.968 63.200 -0.044 0.000 0.778 307 S HN 0.663 nan 8.310 nan 0.000 0.498 308 E N 1.431 121.596 120.200 -0.058 0.000 2.033 308 E HA -0.016 4.329 4.350 -0.009 0.000 0.189 308 E C 2.263 178.819 176.600 -0.073 0.000 0.979 308 E CA 0.920 57.286 56.400 -0.056 0.000 0.802 308 E CB -0.143 29.530 29.700 -0.045 0.000 0.763 308 E HN 0.559 nan 8.360 nan 0.000 0.449 309 K N 0.768 121.119 120.400 -0.082 0.000 2.063 309 K HA -0.117 4.197 4.320 -0.009 0.000 0.208 309 K C 2.222 178.740 176.600 -0.136 0.000 1.048 309 K CA 0.993 57.217 56.287 -0.104 0.000 0.928 309 K CB -0.165 32.271 32.500 -0.106 0.000 0.713 309 K HN -0.035 nan 8.250 nan 0.000 0.442 310 V N 1.410 121.244 119.914 -0.132 0.000 2.343 310 V HA -0.272 3.843 4.120 -0.009 0.000 0.247 310 V C 2.317 178.322 176.094 -0.148 0.000 1.051 310 V CA 2.079 64.287 62.300 -0.152 0.000 1.036 310 V CB -0.582 31.164 31.823 -0.128 0.000 0.654 310 V HN 0.383 nan 8.190 nan 0.000 0.451 311 A N -1.006 121.749 122.820 -0.110 0.000 2.019 311 A HA -0.211 4.103 4.320 -0.009 0.000 0.219 311 A C 2.362 179.882 177.584 -0.106 0.000 1.164 311 A CA 2.367 54.350 52.037 -0.089 0.000 0.644 311 A CB -0.745 18.220 19.000 -0.058 0.000 0.805 311 A HN 0.512 nan 8.150 nan 0.000 0.449 312 T N -0.562 113.919 114.554 -0.122 0.000 2.770 312 T HA -0.084 4.261 4.350 -0.009 0.000 0.263 312 T C 1.906 176.478 174.700 -0.214 0.000 1.039 312 T CA 1.449 63.472 62.100 -0.130 0.000 1.142 312 T CB -0.345 68.457 68.868 -0.110 0.000 0.868 312 T HN 0.153 nan 8.240 nan 0.000 0.435 313 V N 1.558 121.300 119.914 -0.287 0.000 2.287 313 V HA -0.208 3.906 4.120 -0.009 0.000 0.248 313 V C 2.599 178.261 176.094 -0.719 0.000 1.053 313 V CA 1.859 63.862 62.300 -0.494 0.000 1.027 313 V CB -0.584 30.998 31.823 -0.402 0.000 0.646 313 V HN 0.358 nan 8.190 nan 0.000 0.447 314 R N -0.278 119.961 120.500 -0.434 0.000 2.096 314 R HA -0.176 4.158 4.340 -0.009 0.000 0.235 314 R C 2.589 178.859 176.300 -0.050 0.000 1.127 314 R CA 1.509 57.456 56.100 -0.255 0.000 0.968 314 R CB -0.261 29.968 30.300 -0.119 0.000 0.861 314 R HN 0.339 nan 8.270 nan 0.000 0.440 315 R N 0.818 121.271 120.500 -0.079 0.000 2.090 315 R HA -0.078 4.257 4.340 -0.009 0.000 0.228 315 R C 2.227 178.522 176.300 -0.009 0.000 1.110 315 R CA 1.133 57.232 56.100 -0.003 0.000 0.973 315 R CB -0.389 29.899 30.300 -0.019 0.000 0.869 315 R HN 0.294 nan 8.270 nan 0.000 0.440 316 L N 0.230 121.369 121.223 -0.139 0.000 2.042 316 L HA -0.250 4.084 4.340 -0.009 0.000 0.210 316 L C 2.469 179.340 176.870 0.002 0.000 1.076 316 L CA 1.450 56.205 54.840 -0.143 0.000 0.749 316 L CB -0.691 41.102 42.059 -0.444 0.000 0.893 316 L HN 0.161 nan 8.230 nan 0.000 0.432 317 Y N 0.553 120.780 120.300 -0.122 0.000 2.114 317 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 317 Y C 2.624 178.623 175.900 0.166 0.000 1.143 317 Y CA 1.067 59.200 58.100 0.056 0.000 1.135 317 Y CB -0.944 37.629 38.460 0.188 0.000 0.980 317 Y HN 0.290 nan 8.280 nan 0.000 0.499 318 E N -0.003 120.399 120.200 0.337 0.000 2.077 318 E HA -0.193 4.151 4.350 -0.009 0.000 0.193 318 E C 1.933 178.606 176.600 0.122 0.000 0.989 318 E CA 1.353 57.850 56.400 0.161 0.000 0.800 318 E CB -0.245 29.523 29.700 0.114 0.000 0.746 318 E HN 0.594 nan 8.360 nan 0.000 0.452 319 E N 0.570 120.851 120.200 0.134 0.000 2.204 319 E HA -0.105 4.239 4.350 -0.009 0.000 0.194 319 E C 1.737 178.416 176.600 0.131 0.000 0.989 319 E CA 0.788 57.254 56.400 0.111 0.000 0.824 319 E CB -0.020 29.742 29.700 0.103 0.000 0.756 319 E HN 0.202 nan 8.360 nan 0.000 0.477 320 A N 1.483 124.426 122.820 0.205 0.000 2.238 320 A HA -0.033 4.281 4.320 -0.009 0.000 0.208 320 A C 0.311 177.968 177.584 0.122 0.000 1.177 320 A CA 0.386 52.536 52.037 0.188 0.000 0.804 320 A CB -0.068 19.144 19.000 0.353 0.000 0.823 320 A HN 0.214 nan 8.150 nan 0.000 0.482 321 D N -1.105 119.362 120.400 0.112 0.000 2.737 321 D HA -0.159 4.476 4.640 -0.009 0.000 0.238 321 D C 0.474 176.832 176.300 0.096 0.000 1.157 321 D CA 0.637 54.684 54.000 0.079 0.000 0.694 321 D CB -1.530 39.303 40.800 0.055 0.000 1.021 321 D HN 0.443 nan 8.370 nan 0.000 0.420 322 L N 0.293 121.589 121.223 0.122 0.000 2.313 322 L HA -0.103 4.232 4.340 -0.009 0.000 0.214 322 L C 2.443 179.457 176.870 0.239 0.000 1.119 322 L CA 0.432 55.363 54.840 0.152 0.000 0.809 322 L CB -0.369 41.759 42.059 0.114 0.000 0.933 322 L HN 0.294 nan 8.230 nan 0.000 0.449 323 Q N 0.307 120.171 119.800 0.108 0.000 2.135 323 Q HA -0.157 4.177 4.340 -0.009 0.000 0.204 323 Q C 2.263 178.362 176.000 0.164 0.000 0.981 323 Q CA 1.835 57.684 55.803 0.076 0.000 0.856 323 Q CB -0.603 28.100 28.738 -0.059 0.000 0.902 323 Q HN 0.555 nan 8.270 nan 0.000 0.425 324 G N 1.126 110.003 108.800 0.130 0.000 2.403 324 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.216 324 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.216 324 G C 0.933 175.932 174.900 0.166 0.000 1.154 324 G CA 0.674 45.846 45.100 0.119 0.000 0.784 324 G HN 0.249 nan 8.290 nan 0.000 0.538 325 D N -0.354 120.185 120.400 0.233 0.000 2.117 325 D HA -0.102 4.532 4.640 -0.009 0.000 0.198 325 D C 1.899 178.450 176.300 0.419 0.000 0.982 325 D CA 0.582 54.764 54.000 0.302 0.000 0.828 325 D CB -0.398 40.579 40.800 0.295 0.000 0.967 325 D HN 0.340 nan 8.370 nan 0.000 0.464 326 Y N 2.015 122.550 120.300 0.391 0.000 2.128 326 Y HA -0.260 4.285 4.550 -0.008 0.000 0.284 326 Y C 2.199 178.178 175.900 0.132 0.000 1.154 326 Y CA 1.180 59.367 58.100 0.146 0.000 1.149 326 Y CB -0.498 37.980 38.460 0.030 0.000 0.976 326 Y HN -0.199 nan 8.280 nan 0.000 0.505 327 V N 0.483 120.386 119.914 -0.019 0.000 2.332 327 V HA -0.345 3.770 4.120 -0.009 0.000 0.248 327 V C 2.677 178.717 176.094 -0.090 0.000 1.055 327 V CA 1.880 64.115 62.300 -0.107 0.000 1.038 327 V CB -1.636 30.197 31.823 0.017 0.000 0.651 327 V HN 0.585 nan 8.190 nan 0.000 0.450 328 A N -0.984 121.843 122.820 0.012 0.000 1.930 328 A HA -0.229 4.085 4.320 -0.009 0.000 0.217 328 A C 2.159 179.763 177.584 0.035 0.000 1.175 328 A CA 1.862 53.919 52.037 0.034 0.000 0.627 328 A CB -0.690 18.359 19.000 0.082 0.000 0.815 328 A HN 0.632 nan 8.150 nan 0.000 0.443 329 Y N 0.673 120.933 120.300 -0.067 0.000 2.114 329 Y HA -0.196 4.349 4.550 -0.009 0.000 0.284 329 Y C 2.259 178.073 175.900 -0.144 0.000 1.143 329 Y CA 2.147 60.204 58.100 -0.072 0.000 1.135 329 Y CB -0.621 37.790 38.460 -0.080 0.000 0.980 329 Y HN 0.502 nan 8.280 nan 0.000 0.499 330 E N 0.010 119.947 120.200 -0.440 0.000 2.097 330 E HA -0.267 4.077 4.350 -0.009 0.000 0.196 330 E C 2.226 178.677 176.600 -0.249 0.000 1.000 330 E CA 1.431 57.571 56.400 -0.434 0.000 0.804 330 E CB -0.389 29.052 29.700 -0.432 0.000 0.740 330 E HN 0.575 nan 8.360 nan 0.000 0.454 331 A N 0.772 123.499 122.820 -0.155 0.000 1.930 331 A HA -0.019 4.296 4.320 -0.009 0.000 0.217 331 A C 2.326 179.832 177.584 -0.130 0.000 1.175 331 A CA 1.572 53.563 52.037 -0.077 0.000 0.627 331 A CB -0.573 18.402 19.000 -0.043 0.000 0.815 331 A HN 0.414 nan 8.150 nan 0.000 0.443 332 A N -0.610 122.112 122.820 -0.163 0.000 1.929 332 A HA 0.086 4.400 4.320 -0.009 0.000 0.216 332 A C 2.195 179.630 177.584 -0.248 0.000 1.176 332 A CA 1.577 53.519 52.037 -0.158 0.000 0.628 332 A CB -0.726 18.219 19.000 -0.091 0.000 0.816 332 A HN 0.324 nan 8.150 nan 0.000 0.444 333 V N -0.065 119.618 119.914 -0.386 0.000 2.307 333 V HA -0.223 3.892 4.120 -0.009 0.000 0.245 333 V C 3.078 178.888 176.094 -0.473 0.000 1.045 333 V CA 1.839 63.857 62.300 -0.470 0.000 1.024 333 V CB -1.275 30.152 31.823 -0.660 0.000 0.651 333 V HN 0.593 nan 8.190 nan 0.000 0.449 334 A N -0.341 122.280 122.820 -0.331 0.000 1.917 334 A HA -0.331 3.984 4.320 -0.009 0.000 0.219 334 A C 2.279 179.639 177.584 -0.373 0.000 1.182 334 A CA 2.342 54.196 52.037 -0.304 0.000 0.633 334 A CB -0.584 18.345 19.000 -0.120 0.000 0.819 334 A HN 0.667 nan 8.150 nan 0.000 0.448 335 E N -0.384 119.653 120.200 -0.271 0.000 2.023 335 E HA -0.291 4.054 4.350 -0.009 0.000 0.196 335 E C 2.211 178.651 176.600 -0.268 0.000 1.003 335 E CA 1.633 57.897 56.400 -0.228 0.000 0.809 335 E CB -0.242 29.360 29.700 -0.163 0.000 0.755 335 E HN 0.775 nan 8.360 nan 0.000 0.449 336 Q N 0.076 119.707 119.800 -0.282 0.000 2.030 336 Q HA -0.178 4.156 4.340 -0.009 0.000 0.204 336 Q C 2.412 178.196 176.000 -0.360 0.000 0.986 336 Q CA 1.965 57.602 55.803 -0.277 0.000 0.843 336 Q CB -0.169 28.417 28.738 -0.254 0.000 0.904 336 Q HN 0.209 nan 8.270 nan 0.000 0.420 337 V N 1.134 120.723 119.914 -0.542 0.000 2.278 337 V HA -0.338 3.776 4.120 -0.009 0.000 0.251 337 V C 2.216 177.991 176.094 -0.531 0.000 1.062 337 V CA 2.132 64.015 62.300 -0.696 0.000 1.038 337 V CB -0.540 30.471 31.823 -1.352 0.000 0.646 337 V HN 0.265 nan 8.190 nan 0.000 0.447 338 K N 0.253 120.366 120.400 -0.479 0.000 2.015 338 K HA -0.238 4.077 4.320 -0.009 0.000 0.216 338 K C 2.115 178.570 176.600 -0.241 0.000 1.052 338 K CA 2.149 58.240 56.287 -0.326 0.000 0.937 338 K CB -0.407 31.936 32.500 -0.261 0.000 0.719 338 K HN 0.596 nan 8.250 nan 0.000 0.446 339 E N -0.183 119.888 120.200 -0.216 0.000 2.085 339 E HA -0.188 4.156 4.350 -0.009 0.000 0.194 339 E C 2.040 178.547 176.600 -0.155 0.000 0.994 339 E CA 1.352 57.655 56.400 -0.162 0.000 0.801 339 E CB -0.122 29.492 29.700 -0.143 0.000 0.743 339 E HN 0.227 nan 8.360 nan 0.000 0.453 340 L N 0.608 121.719 121.223 -0.187 0.000 2.141 340 L HA -0.141 4.193 4.340 -0.009 0.000 0.209 340 L C 2.373 179.149 176.870 -0.157 0.000 1.094 340 L CA 0.679 55.422 54.840 -0.162 0.000 0.763 340 L CB -0.209 41.739 42.059 -0.184 0.000 0.908 340 L HN 0.184 nan 8.230 nan 0.000 0.437 341 I N -0.490 119.960 120.570 -0.199 0.000 2.361 341 I HA -0.219 3.946 4.170 -0.009 0.000 0.251 341 I C 2.427 178.467 176.117 -0.128 0.000 1.133 341 I CA 0.914 62.106 61.300 -0.181 0.000 1.413 341 I CB -0.172 37.699 38.000 -0.214 0.000 1.073 341 I HN 0.298 nan 8.210 nan 0.000 0.424 342 E N 0.742 120.872 120.200 -0.118 0.000 2.112 342 E HA -0.184 4.161 4.350 -0.009 0.000 0.190 342 E C 2.032 178.593 176.600 -0.064 0.000 0.979 342 E CA 0.832 57.181 56.400 -0.085 0.000 0.814 342 E CB -0.148 29.502 29.700 -0.084 0.000 0.762 342 E HN 0.381 nan 8.360 nan 0.000 0.460 343 K N 0.418 120.778 120.400 -0.068 0.000 2.147 343 K HA -0.124 4.190 4.320 -0.009 0.000 0.205 343 K C 2.053 178.636 176.600 -0.028 0.000 1.049 343 K CA 0.510 56.768 56.287 -0.047 0.000 0.936 343 K CB -0.014 32.453 32.500 -0.054 0.000 0.722 343 K HN -0.027 nan 8.250 nan 0.000 0.446 344 L N 0.885 122.088 121.223 -0.034 0.000 2.131 344 L HA -0.029 4.306 4.340 -0.009 0.000 0.206 344 L C 2.181 179.059 176.870 0.014 0.000 1.087 344 L CA 1.402 56.245 54.840 0.004 0.000 0.767 344 L CB -0.318 41.730 42.059 -0.019 0.000 0.917 344 L HN 0.030 nan 8.230 nan 0.000 0.441 345 R N -0.956 119.532 120.500 -0.019 0.000 2.096 345 R HA -0.156 4.178 4.340 -0.009 0.000 0.235 345 R C 2.071 178.370 176.300 -0.002 0.000 1.127 345 R CA 1.260 57.352 56.100 -0.013 0.000 0.968 345 R CB -0.186 30.093 30.300 -0.035 0.000 0.861 345 R HN 0.269 nan 8.270 nan 0.000 0.440 346 L N 0.011 121.229 121.223 -0.008 0.000 1.991 346 L HA -0.306 4.029 4.340 -0.009 0.000 0.221 346 L C 2.195 179.067 176.870 0.003 0.000 1.079 346 L CA 1.759 56.595 54.840 -0.006 0.000 0.778 346 L CB -1.191 40.862 42.059 -0.010 0.000 0.893 346 L HN 0.345 nan 8.230 nan 0.000 0.437 347 C N -1.774 117.534 119.300 0.012 0.000 3.038 347 C HA 0.278 4.732 4.460 -0.009 0.000 0.279 347 C C 1.038 176.045 174.990 0.029 0.000 1.276 347 C CA -0.222 58.805 59.018 0.015 0.000 1.697 347 C CB -0.315 27.431 27.740 0.010 0.000 2.032 347 C HN 0.410 nan 8.230 nan 0.000 0.636 348 S N 1.378 117.108 115.700 0.050 0.000 2.440 348 S HA 0.153 4.618 4.470 -0.009 0.000 0.142 348 S C -1.824 172.833 174.600 0.095 0.000 1.578 348 S CA -0.300 57.954 58.200 0.090 0.000 1.260 348 S CB 0.898 64.193 63.200 0.159 0.000 1.407 348 S HN 0.341 nan 8.310 nan 0.000 0.392 349 P HA -0.059 nan 4.420 nan 0.000 0.216 349 P C 1.660 178.983 177.300 0.039 0.000 1.153 349 P CA 1.191 64.309 63.100 0.030 0.000 0.848 349 P CB -0.058 31.651 31.700 0.016 0.000 0.787 350 G N -0.525 108.312 108.800 0.063 0.000 2.402 350 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.216 350 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.216 350 G C 1.380 176.348 174.900 0.114 0.000 1.162 350 G CA 0.298 45.439 45.100 0.069 0.000 0.777 350 G HN 0.179 nan 8.290 nan 0.000 0.539 351 F N 2.459 122.398 119.950 -0.019 0.000 2.206 351 F HA 0.229 4.751 4.527 -0.009 0.000 0.298 351 F C 2.656 178.445 175.800 -0.018 0.000 1.090 351 F CA 0.811 58.800 58.000 -0.020 0.000 1.323 351 F CB -0.338 38.650 39.000 -0.021 0.000 1.028 351 F HN 0.211 nan 8.300 nan 0.000 0.492 352 A N 0.350 123.107 122.820 -0.105 0.000 1.969 352 A HA 0.017 4.332 4.320 -0.009 0.000 0.218 352 A C 2.419 179.896 177.584 -0.179 0.000 1.169 352 A CA 1.543 53.453 52.037 -0.213 0.000 0.635 352 A CB -1.430 17.517 19.000 -0.090 0.000 0.810 352 A HN 0.465 nan 8.150 nan 0.000 0.445 353 A N 0.390 123.152 122.820 -0.097 0.000 1.898 353 A HA -0.080 4.234 4.320 -0.009 0.000 0.216 353 A C 2.526 180.061 177.584 -0.081 0.000 1.181 353 A CA 2.235 54.232 52.037 -0.067 0.000 0.620 353 A CB -0.972 18.012 19.000 -0.027 0.000 0.819 353 A HN 1.001 nan 8.150 nan 0.000 0.442 354 S N -0.515 115.126 115.700 -0.098 0.000 2.402 354 S HA -0.092 4.373 4.470 -0.009 0.000 0.229 354 S C 1.702 176.217 174.600 -0.142 0.000 1.021 354 S CA 1.384 59.530 58.200 -0.089 0.000 0.974 354 S CB -0.710 62.468 63.200 -0.036 0.000 0.800 354 S HN 0.217 nan 8.310 nan 0.000 0.484 355 V N 1.860 121.604 119.914 -0.282 0.000 2.548 355 V HA -0.083 4.032 4.120 -0.009 0.000 0.249 355 V C 2.753 178.798 176.094 -0.081 0.000 1.055 355 V CA 1.992 64.138 62.300 -0.256 0.000 1.065 355 V CB -0.732 30.820 31.823 -0.451 0.000 0.681 355 V HN 0.606 nan 8.190 nan 0.000 0.462 356 E N -0.040 120.112 120.200 -0.080 0.000 2.072 356 E HA -0.198 4.146 4.350 -0.009 0.000 0.191 356 E C 2.231 178.871 176.600 0.065 0.000 0.985 356 E CA 1.758 58.161 56.400 0.005 0.000 0.801 356 E CB -0.076 29.607 29.700 -0.029 0.000 0.750 356 E HN 0.586 nan 8.360 nan 0.000 0.452 357 T N 1.503 116.067 114.554 0.016 0.000 2.746 357 T HA -0.172 4.172 4.350 -0.009 0.000 0.267 357 T C 1.760 176.486 174.700 0.043 0.000 1.039 357 T CA 1.141 63.252 62.100 0.019 0.000 1.142 357 T CB -0.256 68.607 68.868 -0.008 0.000 0.866 357 T HN 0.132 nan 8.240 nan 0.000 0.444 358 L N 0.627 121.883 121.223 0.055 0.000 2.046 358 L HA 0.018 4.353 4.340 -0.009 0.000 0.208 358 L C 2.141 179.143 176.870 0.221 0.000 1.077 358 L CA 1.640 56.540 54.840 0.099 0.000 0.747 358 L CB -0.779 41.337 42.059 0.095 0.000 0.896 358 L HN 0.504 nan 8.230 nan 0.000 0.432 359 W N 0.294 121.615 121.300 0.034 0.000 2.388 359 W HA -0.100 4.555 4.660 -0.009 0.000 0.294 359 W C 1.831 178.400 176.519 0.084 0.000 1.212 359 W CA 1.030 58.403 57.345 0.047 0.000 1.271 359 W CB -0.319 29.101 29.460 -0.065 0.000 1.126 359 W HN 0.367 nan 8.180 nan 0.000 0.535 360 G N 0.960 109.766 108.800 0.010 0.000 2.470 360 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.220 360 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.220 360 G C 1.473 176.330 174.900 -0.072 0.000 1.121 360 G CA 0.609 45.663 45.100 -0.077 0.000 0.766 360 G HN 0.275 nan 8.290 nan 0.000 0.553 361 K N -0.272 120.113 120.400 -0.025 0.000 2.404 361 K HA 0.117 4.432 4.320 -0.009 0.000 0.194 361 K C 1.845 178.460 176.600 0.024 0.000 1.023 361 K CA 0.657 56.944 56.287 -0.000 0.000 1.094 361 K CB 0.449 32.959 32.500 0.016 0.000 0.841 361 K HN 0.183 nan 8.250 nan 0.000 0.523 362 T N -0.497 114.040 114.554 -0.028 0.000 3.087 362 T HA -0.028 4.316 4.350 -0.009 0.000 0.237 362 T C -0.025 174.599 174.700 -0.127 0.000 0.990 362 T CA -0.132 61.993 62.100 0.042 0.000 1.160 362 T CB -0.221 68.778 68.868 0.219 0.000 0.923 362 T HN 0.090 nan 8.240 nan 0.000 0.442 363 Y N 3.913 123.723 120.300 -0.818 0.000 2.804 363 Y HA 0.067 4.612 4.550 -0.008 0.000 0.338 363 Y C 0.724 176.473 175.900 -0.253 0.000 1.252 363 Y CA -0.276 57.355 58.100 -0.782 0.000 1.576 363 Y CB -0.408 37.377 38.460 -1.124 0.000 1.223 363 Y HN 0.184 nan 8.280 nan 0.000 0.536 364 K N 3.366 123.533 120.400 -0.389 0.000 3.016 364 K HA -0.296 4.019 4.320 -0.009 0.000 0.262 364 K C 0.133 176.633 176.600 -0.166 0.000 1.043 364 K CA 0.989 57.085 56.287 -0.319 0.000 0.761 364 K CB -0.946 31.250 32.500 -0.507 0.000 1.230 364 K HN 0.852 nan 8.250 nan 0.000 0.485 365 R N 0.131 120.561 120.500 -0.116 0.000 2.827 365 R HA 0.053 4.387 4.340 -0.009 0.000 0.269 365 R C 0.617 176.862 176.300 -0.091 0.000 1.048 365 R CA -0.131 55.920 56.100 -0.082 0.000 1.173 365 R CB 0.412 30.683 30.300 -0.048 0.000 1.070 365 R HN 0.105 nan 8.270 nan 0.000 0.498 366 Q N 0.792 120.551 119.800 -0.069 0.000 2.548 366 Q HA 0.011 4.345 4.340 -0.009 0.000 0.230 366 Q C -0.020 175.943 176.000 -0.062 0.000 0.899 366 Q CA 0.551 56.315 55.803 -0.066 0.000 0.936 366 Q CB -0.073 28.637 28.738 -0.047 0.000 1.114 366 Q HN 0.733 nan 8.270 nan 0.000 0.606 367 K N 0.000 120.372 120.400 -0.047 0.000 2.780 367 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 367 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 367 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543