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 3egt_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 0.037 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 P HA 0.001 nan 4.420 nan 0.000 0.217 2 P C 1.558 178.873 177.300 0.025 0.000 1.150 2 P CA 1.391 64.491 63.100 -0.000 0.000 0.832 2 P CB -0.250 31.421 31.700 -0.049 0.000 0.787 3 M N -0.638 118.983 119.600 0.035 0.000 2.229 3 M HA -0.145 4.329 4.480 -0.010 0.000 0.264 3 M C 2.161 178.538 176.300 0.129 0.000 1.063 3 M CA 1.726 57.078 55.300 0.086 0.000 1.114 3 M CB -0.891 31.754 32.600 0.076 0.000 1.387 3 M HN -0.151 nan 8.290 nan 0.000 0.420 4 Q N -0.378 119.479 119.800 0.096 0.000 2.083 4 Q HA -0.181 4.153 4.340 -0.010 0.000 0.198 4 Q C 2.123 178.190 176.000 0.111 0.000 0.969 4 Q CA 1.910 57.767 55.803 0.091 0.000 0.838 4 Q CB -0.222 28.556 28.738 0.067 0.000 0.900 4 Q HN 0.764 nan 8.270 nan 0.000 0.436 5 M N -1.392 118.280 119.600 0.120 0.000 2.254 5 M HA -0.058 4.416 4.480 -0.010 0.000 0.265 5 M C 1.565 177.982 176.300 0.195 0.000 1.066 5 M CA 1.161 56.539 55.300 0.131 0.000 1.123 5 M CB -0.295 32.370 32.600 0.107 0.000 1.388 5 M HN 0.116 nan 8.290 nan 0.000 0.425 6 F N 2.001 121.970 119.950 0.032 0.000 2.102 6 F HA -0.109 4.412 4.527 -0.010 0.000 0.298 6 F C 2.104 178.093 175.800 0.314 0.000 1.105 6 F CA 1.640 59.686 58.000 0.075 0.000 1.239 6 F CB -0.274 38.656 39.000 -0.117 0.000 0.991 6 F HN 0.120 nan 8.300 nan 0.000 0.474 7 M N -0.239 119.485 119.600 0.208 0.000 2.229 7 M HA -0.165 4.309 4.480 -0.010 0.000 0.264 7 M C 2.066 178.420 176.300 0.090 0.000 1.063 7 M CA 1.273 56.645 55.300 0.120 0.000 1.114 7 M CB -1.460 31.181 32.600 0.069 0.000 1.387 7 M HN 0.289 nan 8.290 nan 0.000 0.420 8 Q N -0.366 119.487 119.800 0.089 0.000 2.084 8 Q HA -0.118 4.216 4.340 -0.010 0.000 0.202 8 Q C 2.211 178.223 176.000 0.021 0.000 0.978 8 Q CA 1.403 57.241 55.803 0.060 0.000 0.844 8 Q CB -0.134 28.649 28.738 0.076 0.000 0.898 8 Q HN 0.321 nan 8.270 nan 0.000 0.426 9 V N 0.078 120.002 119.914 0.016 0.000 2.427 9 V HA -0.266 3.848 4.120 -0.010 0.000 0.248 9 V C 1.852 177.779 176.094 -0.279 0.000 1.051 9 V CA 1.716 63.951 62.300 -0.108 0.000 1.048 9 V CB -0.685 31.045 31.823 -0.154 0.000 0.666 9 V HN 0.395 nan 8.190 nan 0.000 0.456 10 Y N 1.668 121.686 120.300 -0.469 0.000 2.114 10 Y HA -0.299 4.245 4.550 -0.010 0.000 0.282 10 Y C 2.428 178.011 175.900 -0.527 0.000 1.165 10 Y CA 2.238 59.769 58.100 -0.948 0.000 1.148 10 Y CB -0.322 37.506 38.460 -1.054 0.000 0.972 10 Y HN 0.333 nan 8.280 nan 0.000 0.504 11 D N -0.058 120.207 120.400 -0.224 0.000 2.144 11 D HA -0.184 4.450 4.640 -0.010 0.000 0.199 11 D C 2.026 178.208 176.300 -0.197 0.000 0.984 11 D CA 1.431 55.316 54.000 -0.192 0.000 0.834 11 D CB -0.309 40.465 40.800 -0.043 0.000 0.955 11 D HN 0.587 nan 8.370 nan 0.000 0.465 12 E N 0.431 120.550 120.200 -0.135 0.000 2.038 12 E HA -0.159 4.186 4.350 -0.010 0.000 0.195 12 E C 2.368 178.974 176.600 0.010 0.000 1.000 12 E CA 0.691 57.081 56.400 -0.016 0.000 0.803 12 E CB -0.029 29.699 29.700 0.046 0.000 0.750 12 E HN 0.233 nan 8.360 nan 0.000 0.448 13 I N 0.703 121.147 120.570 -0.210 0.000 2.179 13 I HA -0.311 3.853 4.170 -0.010 0.000 0.242 13 I C 2.832 178.751 176.117 -0.331 0.000 1.088 13 I CA 1.287 62.465 61.300 -0.202 0.000 1.357 13 I CB -0.331 37.333 38.000 -0.561 0.000 1.051 13 I HN 0.233 nan 8.210 nan 0.000 0.409 14 Q N 0.710 120.160 119.800 -0.584 0.000 2.135 14 Q HA -0.273 4.061 4.340 -0.010 0.000 0.204 14 Q C 2.332 178.097 176.000 -0.391 0.000 0.981 14 Q CA 1.910 57.359 55.803 -0.590 0.000 0.856 14 Q CB -0.065 28.260 28.738 -0.690 0.000 0.902 14 Q HN 0.505 nan 8.270 nan 0.000 0.425 15 M N -0.464 118.985 119.600 -0.251 0.000 2.123 15 M HA -0.115 4.359 4.480 -0.010 0.000 0.263 15 M C 1.885 178.083 176.300 -0.170 0.000 1.069 15 M CA 1.349 56.547 55.300 -0.170 0.000 1.133 15 M CB -0.218 32.329 32.600 -0.088 0.000 1.356 15 M HN 0.360 nan 8.290 nan 0.000 0.415 16 F N 1.472 121.266 119.950 -0.259 0.000 2.065 16 F HA -0.270 4.251 4.527 -0.010 0.000 0.298 16 F C 1.644 177.224 175.800 -0.366 0.000 1.112 16 F CA 2.012 59.794 58.000 -0.362 0.000 1.212 16 F CB -0.760 37.908 39.000 -0.553 0.000 0.975 16 F HN 0.137 nan 8.300 nan 0.000 0.476 17 L N -0.103 120.640 121.223 -0.801 0.000 2.017 17 L HA -0.236 4.099 4.340 -0.010 0.000 0.208 17 L C 2.577 179.029 176.870 -0.696 0.000 1.073 17 L CA 1.428 55.688 54.840 -0.968 0.000 0.745 17 L CB -0.791 40.689 42.059 -0.964 0.000 0.894 17 L HN 0.254 nan 8.230 nan 0.000 0.432 18 L N -0.885 120.025 121.223 -0.521 0.000 2.156 18 L HA -0.134 4.200 4.340 -0.010 0.000 0.208 18 L C 2.469 179.192 176.870 -0.245 0.000 1.095 18 L CA 0.961 55.601 54.840 -0.333 0.000 0.770 18 L CB -0.493 41.406 42.059 -0.267 0.000 0.914 18 L HN 0.313 nan 8.230 nan 0.000 0.439 19 E N 0.184 120.226 120.200 -0.264 0.000 2.107 19 E HA -0.248 4.096 4.350 -0.010 0.000 0.191 19 E C 1.963 178.459 176.600 -0.175 0.000 0.982 19 E CA 0.882 57.176 56.400 -0.178 0.000 0.809 19 E CB 0.027 29.642 29.700 -0.141 0.000 0.756 19 E HN 0.463 nan 8.360 nan 0.000 0.459 20 E N 1.080 121.090 120.200 -0.316 0.000 2.085 20 E HA -0.204 4.140 4.350 -0.010 0.000 0.194 20 E C 2.159 178.758 176.600 -0.002 0.000 0.994 20 E CA 0.738 57.006 56.400 -0.219 0.000 0.801 20 E CB 0.015 29.419 29.700 -0.494 0.000 0.743 20 E HN 0.187 nan 8.360 nan 0.000 0.453 21 L N 0.585 121.739 121.223 -0.115 0.000 2.017 21 L HA -0.194 4.140 4.340 -0.010 0.000 0.208 21 L C 2.581 179.506 176.870 0.091 0.000 1.073 21 L CA 1.432 56.265 54.840 -0.011 0.000 0.745 21 L CB -0.370 41.629 42.059 -0.100 0.000 0.894 21 L HN 0.186 nan 8.230 nan 0.000 0.432 22 E N -0.018 120.191 120.200 0.015 0.000 2.051 22 E HA -0.214 4.130 4.350 -0.010 0.000 0.192 22 E C 2.298 178.919 176.600 0.034 0.000 0.991 22 E CA 1.212 57.625 56.400 0.022 0.000 0.799 22 E CB -0.052 29.642 29.700 -0.011 0.000 0.748 22 E HN 0.454 nan 8.360 nan 0.000 0.449 23 L N -0.164 121.075 121.223 0.026 0.000 2.209 23 L HA -0.063 4.271 4.340 -0.010 0.000 0.207 23 L C 1.993 178.877 176.870 0.024 0.000 1.094 23 L CA 0.959 55.809 54.840 0.017 0.000 0.790 23 L CB 0.070 42.128 42.059 -0.001 0.000 0.932 23 L HN -0.056 nan 8.230 nan 0.000 0.447 24 K N -1.613 118.834 120.400 0.077 0.000 2.450 24 K HA 0.202 4.516 4.320 -0.010 0.000 0.206 24 K C 0.473 176.959 176.600 -0.190 0.000 1.148 24 K CA 0.021 56.288 56.287 -0.033 0.000 1.014 24 K CB 0.764 33.240 32.500 -0.039 0.000 0.966 24 K HN 0.035 nan 8.250 nan 0.000 0.566 25 F N 1.369 121.305 119.950 -0.023 0.000 2.698 25 F HA 0.144 4.665 4.527 -0.010 0.000 0.304 25 F C -0.388 175.409 175.800 -0.005 0.000 1.108 25 F CA -0.483 57.511 58.000 -0.009 0.000 1.263 25 F CB 0.660 39.659 39.000 -0.002 0.000 1.013 25 F HN -0.071 nan 8.300 nan 0.000 0.532 26 D N 0.769 121.227 120.400 0.097 0.000 2.811 26 D HA -0.267 4.367 4.640 -0.010 0.000 0.231 26 D C 0.348 176.691 176.300 0.072 0.000 1.157 26 D CA 0.776 54.810 54.000 0.058 0.000 0.716 26 D CB -1.149 39.669 40.800 0.028 0.000 1.077 26 D HN 0.375 nan 8.370 nan 0.000 0.428 27 M N 1.518 121.174 119.600 0.093 0.000 2.235 27 M HA 0.070 4.544 4.480 -0.010 0.000 0.351 27 M C 0.314 176.643 176.300 0.048 0.000 1.178 27 M CA -0.190 55.155 55.300 0.075 0.000 1.143 27 M CB 0.803 33.451 32.600 0.080 0.000 1.530 27 M HN -0.005 nan 8.290 nan 0.000 0.461 28 D N 4.331 124.756 120.400 0.043 0.000 2.253 28 D HA 0.264 4.898 4.640 -0.010 0.000 0.249 28 D C -2.443 173.879 176.300 0.037 0.000 1.049 28 D CA -1.711 52.309 54.000 0.033 0.000 0.929 28 D CB 0.706 41.523 40.800 0.028 0.000 1.176 28 D HN 0.322 nan 8.370 nan 0.000 0.437 29 P HA -0.153 nan 4.420 nan 0.000 0.217 29 P C 1.040 178.369 177.300 0.048 0.000 1.148 29 P CA 1.019 64.138 63.100 0.032 0.000 0.828 29 P CB 0.218 31.933 31.700 0.024 0.000 0.783 30 N N -0.752 117.978 118.700 0.050 0.000 2.142 30 N HA -0.094 4.640 4.740 -0.010 0.000 0.186 30 N C 1.770 177.343 175.510 0.104 0.000 1.023 30 N CA 1.138 54.228 53.050 0.067 0.000 0.852 30 N CB -0.378 38.137 38.487 0.046 0.000 0.998 30 N HN 0.203 nan 8.380 nan 0.000 0.424 31 R N 0.327 120.881 120.500 0.089 0.000 2.119 31 R HA 0.086 4.420 4.340 -0.010 0.000 0.222 31 R C 2.202 178.611 176.300 0.180 0.000 1.088 31 R CA 0.312 56.489 56.100 0.129 0.000 0.984 31 R CB -0.190 30.152 30.300 0.070 0.000 0.884 31 R HN -0.019 nan 8.270 nan 0.000 0.447 32 V N 1.498 121.479 119.914 0.111 0.000 2.282 32 V HA -0.339 3.775 4.120 -0.010 0.000 0.249 32 V C 2.537 178.683 176.094 0.087 0.000 1.057 32 V CA 2.155 64.502 62.300 0.079 0.000 1.032 32 V CB -0.582 31.259 31.823 0.029 0.000 0.645 32 V HN 0.360 nan 8.190 nan 0.000 0.447 33 R N -0.950 119.609 120.500 0.098 0.000 2.073 33 R HA -0.236 4.098 4.340 -0.010 0.000 0.234 33 R C 2.409 178.792 176.300 0.139 0.000 1.134 33 R CA 2.258 58.415 56.100 0.094 0.000 0.952 33 R CB -0.659 29.696 30.300 0.091 0.000 0.850 33 R HN 0.574 nan 8.270 nan 0.000 0.433 34 Y N 1.418 121.769 120.300 0.085 0.000 2.102 34 Y HA -0.281 4.263 4.550 -0.010 0.000 0.280 34 Y C 1.988 177.978 175.900 0.150 0.000 1.178 34 Y CA 2.190 60.368 58.100 0.131 0.000 1.146 34 Y CB -0.273 38.264 38.460 0.128 0.000 0.968 34 Y HN 0.086 nan 8.280 nan 0.000 0.504 35 L N -0.206 121.147 121.223 0.217 0.000 2.109 35 L HA -0.171 4.163 4.340 -0.010 0.000 0.207 35 L C 2.730 179.632 176.870 0.054 0.000 1.086 35 L CA 1.447 56.392 54.840 0.175 0.000 0.760 35 L CB -0.575 41.682 42.059 0.331 0.000 0.910 35 L HN 0.201 nan 8.230 nan 0.000 0.437 36 R N 0.901 121.403 120.500 0.003 0.000 2.091 36 R HA -0.232 4.103 4.340 -0.010 0.000 0.238 36 R C 2.297 178.562 176.300 -0.058 0.000 1.136 36 R CA 1.773 57.839 56.100 -0.057 0.000 0.959 36 R CB -0.034 30.241 30.300 -0.043 0.000 0.856 36 R HN 0.184 nan 8.270 nan 0.000 0.437 37 K N -0.011 120.356 120.400 -0.054 0.000 2.025 37 K HA -0.129 4.185 4.320 -0.010 0.000 0.207 37 K C 2.252 178.747 176.600 -0.176 0.000 1.049 37 K CA 1.438 57.694 56.287 -0.052 0.000 0.933 37 K CB -0.098 32.405 32.500 0.006 0.000 0.714 37 K HN 0.122 nan 8.250 nan 0.000 0.438 38 M N 0.831 120.217 119.600 -0.356 0.000 2.065 38 M HA -0.243 4.231 4.480 -0.010 0.000 0.259 38 M C 2.105 178.049 176.300 -0.593 0.000 1.069 38 M CA 1.760 56.547 55.300 -0.854 0.000 1.110 38 M CB -0.432 31.734 32.600 -0.723 0.000 1.328 38 M HN 0.365 nan 8.290 nan 0.000 0.405 39 M N 0.134 119.598 119.600 -0.226 0.000 2.073 39 M HA -0.284 4.190 4.480 -0.010 0.000 0.258 39 M C 1.362 177.574 176.300 -0.147 0.000 1.070 39 M CA 2.299 57.522 55.300 -0.127 0.000 1.103 39 M CB -0.488 32.062 32.600 -0.082 0.000 1.321 39 M HN 0.200 nan 8.290 nan 0.000 0.405 40 D N -0.324 120.028 120.400 -0.081 0.000 2.097 40 D HA -0.133 4.502 4.640 -0.010 0.000 0.195 40 D C 1.900 178.154 176.300 -0.076 0.000 0.989 40 D CA 2.029 56.004 54.000 -0.041 0.000 0.827 40 D CB -0.649 40.148 40.800 -0.005 0.000 0.966 40 D HN 0.404 nan 8.370 nan 0.000 0.456 41 T N -0.017 114.472 114.554 -0.109 0.000 2.746 41 T HA -0.137 4.207 4.350 -0.010 0.000 0.267 41 T C 2.109 176.747 174.700 -0.104 0.000 1.039 41 T CA 2.181 64.244 62.100 -0.062 0.000 1.142 41 T CB -0.486 68.371 68.868 -0.018 0.000 0.866 41 T HN 0.360 nan 8.240 nan 0.000 0.444 42 T N -0.953 113.445 114.554 -0.261 0.000 2.978 42 T HA -0.002 4.342 4.350 -0.010 0.000 0.262 42 T C 2.175 176.809 174.700 -0.111 0.000 1.063 42 T CA 0.723 62.695 62.100 -0.214 0.000 1.140 42 T CB -0.806 67.836 68.868 -0.378 0.000 0.886 42 T HN 0.432 nan 8.240 nan 0.000 0.470 43 C N 0.779 120.002 119.300 -0.129 0.000 2.590 43 C HA 0.544 4.998 4.460 -0.010 0.000 0.272 43 C C 0.894 175.995 174.990 0.185 0.000 1.338 43 C CA -0.718 58.289 59.018 -0.019 0.000 1.746 43 C CB -0.858 26.745 27.740 -0.228 0.000 2.020 43 C HN 0.497 nan 8.230 nan 0.000 0.531 44 L N 0.005 121.276 121.223 0.080 0.000 2.322 44 L HA 0.723 5.057 4.340 -0.010 0.000 0.269 44 L C 1.110 178.035 176.870 0.092 0.000 1.012 44 L CA 0.482 55.434 54.840 0.187 0.000 0.815 44 L CB 1.139 43.201 42.059 0.005 0.000 1.295 44 L HN 0.322 nan 8.230 nan 0.000 0.438 45 G N 0.515 109.356 108.800 0.068 0.000 2.316 45 G HA2 -0.160 3.794 3.960 -0.010 0.000 0.203 45 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.203 45 G C 0.424 175.220 174.900 -0.172 0.000 0.999 45 G CA -0.267 44.819 45.100 -0.023 0.000 0.649 45 G HN 1.012 nan 8.290 nan 0.000 0.489 46 G N -0.086 108.489 108.800 -0.374 0.000 2.516 46 G HA2 0.494 4.448 3.960 -0.010 0.000 0.276 46 G HA3 0.494 4.448 3.960 -0.010 0.000 0.276 46 G C 0.779 175.305 174.900 -0.624 0.000 1.390 46 G CA 0.472 45.328 45.100 -0.407 0.000 1.050 46 G HN 0.341 nan 8.290 nan 0.000 0.519 47 K N -1.468 118.698 120.400 -0.391 0.000 2.379 47 K HA 0.154 4.468 4.320 -0.010 0.000 0.194 47 K C -0.302 176.211 176.600 -0.145 0.000 1.031 47 K CA -0.045 56.107 56.287 -0.226 0.000 1.037 47 K CB 0.062 32.520 32.500 -0.070 0.000 0.824 47 K HN 0.443 nan 8.250 nan 0.000 0.516 48 Y N -0.322 119.989 120.300 0.017 0.000 3.825 48 Y HA -0.329 4.215 4.550 -0.009 0.000 0.221 48 Y C 0.805 176.625 175.900 -0.132 0.000 1.195 48 Y CA 0.060 58.136 58.100 -0.039 0.000 1.699 48 Y CB -2.950 35.493 38.460 -0.028 0.000 1.531 48 Y HN 0.204 nan 8.280 nan 0.000 0.640 49 N N 0.501 119.191 118.700 -0.018 0.000 2.104 49 N HA -0.142 4.592 4.740 -0.010 0.000 0.190 49 N C 1.912 177.336 175.510 -0.144 0.000 1.024 49 N CA 1.785 54.788 53.050 -0.079 0.000 0.853 49 N CB -0.180 38.268 38.487 -0.066 0.000 1.008 49 N HN 0.621 nan 8.380 nan 0.000 0.424 50 R N 0.134 120.555 120.500 -0.132 0.000 2.080 50 R HA -0.079 4.255 4.340 -0.010 0.000 0.236 50 R C 2.419 178.645 176.300 -0.124 0.000 1.137 50 R CA 1.562 57.580 56.100 -0.136 0.000 0.943 50 R CB -0.730 29.541 30.300 -0.047 0.000 0.846 50 R HN 0.245 nan 8.270 nan 0.000 0.431 51 G N 0.762 109.483 108.800 -0.132 0.000 2.418 51 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.217 51 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.217 51 G C 1.432 175.985 174.900 -0.578 0.000 1.158 51 G CA 0.479 45.395 45.100 -0.307 0.000 0.771 51 G HN 0.129 nan 8.290 nan 0.000 0.545 52 L N 0.508 121.386 121.223 -0.574 0.000 2.131 52 L HA -0.082 4.253 4.340 -0.010 0.000 0.210 52 L C 3.160 179.859 176.870 -0.286 0.000 1.092 52 L CA 1.380 55.922 54.840 -0.496 0.000 0.759 52 L CB -0.644 41.215 42.059 -0.333 0.000 0.903 52 L HN 0.173 nan 8.230 nan 0.000 0.435 53 T N -0.527 113.899 114.554 -0.214 0.000 2.759 53 T HA -0.161 4.183 4.350 -0.010 0.000 0.269 53 T C 2.005 176.639 174.700 -0.110 0.000 1.042 53 T CA 1.388 63.403 62.100 -0.142 0.000 1.140 53 T CB -0.198 68.585 68.868 -0.143 0.000 0.864 53 T HN 0.087 nan 8.240 nan 0.000 0.455 54 V N 1.399 121.239 119.914 -0.124 0.000 2.287 54 V HA -0.170 3.944 4.120 -0.010 0.000 0.248 54 V C 2.360 178.403 176.094 -0.085 0.000 1.053 54 V CA 1.555 63.808 62.300 -0.078 0.000 1.027 54 V CB -0.684 31.103 31.823 -0.059 0.000 0.646 54 V HN 0.486 nan 8.190 nan 0.000 0.447 55 I N 0.460 120.941 120.570 -0.148 0.000 2.163 55 I HA -0.278 3.886 4.170 -0.010 0.000 0.243 55 I C 2.369 178.441 176.117 -0.076 0.000 1.085 55 I CA 2.265 63.493 61.300 -0.121 0.000 1.347 55 I CB -0.466 37.417 38.000 -0.194 0.000 1.044 55 I HN 0.369 nan 8.210 nan 0.000 0.408 56 D N 0.391 120.740 120.400 -0.085 0.000 2.144 56 D HA -0.140 4.494 4.640 -0.010 0.000 0.200 56 D C 2.159 178.450 176.300 -0.014 0.000 0.978 56 D CA 1.001 54.971 54.000 -0.049 0.000 0.833 56 D CB 0.160 40.926 40.800 -0.058 0.000 0.961 56 D HN 0.061 nan 8.370 nan 0.000 0.470 57 V N 0.692 120.606 119.914 0.000 0.000 2.295 57 V HA -0.228 3.886 4.120 -0.010 0.000 0.246 57 V C 2.539 178.666 176.094 0.055 0.000 1.049 57 V CA 1.817 64.156 62.300 0.065 0.000 1.024 57 V CB -0.956 30.936 31.823 0.115 0.000 0.648 57 V HN 0.334 nan 8.190 nan 0.000 0.447 58 A N -0.570 122.259 122.820 0.014 0.000 1.877 58 A HA -0.264 4.050 4.320 -0.010 0.000 0.216 58 A C 2.318 179.909 177.584 0.012 0.000 1.186 58 A CA 1.894 53.933 52.037 0.004 0.000 0.620 58 A CB -0.591 18.403 19.000 -0.009 0.000 0.822 58 A HN 0.575 nan 8.150 nan 0.000 0.443 59 E N 0.011 120.215 120.200 0.007 0.000 2.118 59 E HA -0.163 4.181 4.350 -0.010 0.000 0.195 59 E C 1.994 178.604 176.600 0.017 0.000 0.992 59 E CA 1.402 57.808 56.400 0.010 0.000 0.804 59 E CB -0.081 29.619 29.700 0.001 0.000 0.741 59 E HN 0.557 nan 8.360 nan 0.000 0.458 60 S N 0.119 115.833 115.700 0.024 0.000 2.453 60 S HA -0.016 4.448 4.470 -0.010 0.000 0.231 60 S C 1.688 176.314 174.600 0.044 0.000 1.005 60 S CA 0.492 58.712 58.200 0.034 0.000 0.949 60 S CB 0.080 63.306 63.200 0.042 0.000 0.774 60 S HN 0.260 nan 8.310 nan 0.000 0.510 61 L N 1.043 122.292 121.223 0.043 0.000 2.640 61 L HA 0.241 4.575 4.340 -0.010 0.000 0.230 61 L C -0.459 176.422 176.870 0.018 0.000 1.123 61 L CA -0.098 54.763 54.840 0.035 0.000 0.900 61 L CB -0.088 41.986 42.059 0.026 0.000 1.146 61 L HN 0.240 nan 8.230 nan 0.000 0.484 62 L N -0.800 120.434 121.223 0.018 0.000 2.448 62 L HA 0.338 4.673 4.340 -0.010 0.000 0.278 62 L C 0.751 177.630 176.870 0.015 0.000 1.201 62 L CA 0.647 55.497 54.840 0.016 0.000 1.036 62 L CB -0.424 41.647 42.059 0.019 0.000 1.325 62 L HN 0.165 nan 8.230 nan 0.000 0.441 63 S N 0.893 116.600 115.700 0.012 0.000 2.455 63 S HA 0.061 4.525 4.470 -0.010 0.000 0.110 63 S C -0.137 174.468 174.600 0.008 0.000 0.603 63 S CA -0.312 57.895 58.200 0.011 0.000 1.510 63 S CB -0.612 62.595 63.200 0.012 0.000 0.940 63 S HN 0.419 nan 8.310 nan 0.000 0.267 75 G N 0.802 109.611 108.800 0.015 0.000 2.527 75 G HA2 -0.002 3.952 3.960 -0.010 0.000 0.219 75 G HA3 -0.002 3.952 3.960 -0.010 0.000 0.219 75 G C 1.266 176.179 174.900 0.022 0.000 1.117 75 G CA 1.153 46.264 45.100 0.019 0.000 0.759 75 G HN 0.611 nan 8.290 nan 0.000 0.556 76 A N 0.505 123.336 122.820 0.018 0.000 1.969 76 A HA 0.026 4.340 4.320 -0.010 0.000 0.218 76 A C 2.287 179.887 177.584 0.027 0.000 1.169 76 A CA 1.610 53.658 52.037 0.019 0.000 0.635 76 A CB -0.357 18.650 19.000 0.011 0.000 0.810 76 A HN 0.370 nan 8.150 nan 0.000 0.445 77 R N -0.600 119.916 120.500 0.027 0.000 2.073 77 R HA -0.075 4.259 4.340 -0.010 0.000 0.229 77 R C 2.454 178.781 176.300 0.045 0.000 1.120 77 R CA 1.329 57.450 56.100 0.035 0.000 0.967 77 R CB -0.286 30.031 30.300 0.028 0.000 0.862 77 R HN 0.532 nan 8.270 nan 0.000 0.436 78 R N 0.838 121.361 120.500 0.039 0.000 2.105 78 R HA -0.166 4.168 4.340 -0.010 0.000 0.239 78 R C 2.219 178.554 176.300 0.058 0.000 1.135 78 R CA 1.805 57.931 56.100 0.043 0.000 0.967 78 R CB -0.111 30.209 30.300 0.034 0.000 0.861 78 R HN 0.105 nan 8.270 nan 0.000 0.442 79 K N 0.207 120.641 120.400 0.057 0.000 2.025 79 K HA -0.166 4.148 4.320 -0.010 0.000 0.207 79 K C 2.307 178.970 176.600 0.105 0.000 1.049 79 K CA 1.102 57.433 56.287 0.073 0.000 0.933 79 K CB -0.130 32.401 32.500 0.051 0.000 0.714 79 K HN 0.052 nan 8.250 nan 0.000 0.438 80 R N 0.770 121.324 120.500 0.089 0.000 2.066 80 R HA -0.089 4.245 4.340 -0.010 0.000 0.232 80 R C 2.131 178.529 176.300 0.164 0.000 1.131 80 R CA 1.382 57.553 56.100 0.117 0.000 0.955 80 R CB -0.507 29.841 30.300 0.081 0.000 0.851 80 R HN 0.096 nan 8.270 nan 0.000 0.432 81 V N 1.878 121.864 119.914 0.121 0.000 2.287 81 V HA -0.263 3.851 4.120 -0.010 0.000 0.248 81 V C 2.533 178.693 176.094 0.110 0.000 1.053 81 V CA 1.719 64.084 62.300 0.108 0.000 1.027 81 V CB -0.427 31.435 31.823 0.064 0.000 0.646 81 V HN 0.315 nan 8.190 nan 0.000 0.447 82 L N -0.897 120.389 121.223 0.105 0.000 2.141 82 L HA -0.169 4.165 4.340 -0.010 0.000 0.209 82 L C 2.605 179.550 176.870 0.124 0.000 1.094 82 L CA 1.627 56.523 54.840 0.092 0.000 0.763 82 L CB -0.875 41.228 42.059 0.074 0.000 0.908 82 L HN 0.475 nan 8.230 nan 0.000 0.437 83 H N 0.621 119.744 119.070 0.089 0.000 2.357 83 H HA -0.164 4.386 4.556 -0.010 0.000 0.301 83 H C 1.600 177.012 175.328 0.140 0.000 1.082 83 H CA 1.774 57.878 56.048 0.092 0.000 1.342 83 H CB 0.248 30.054 29.762 0.074 0.000 1.389 83 H HN 0.308 nan 8.280 nan 0.000 0.511 84 D N 0.499 121.104 120.400 0.341 0.000 2.123 84 D HA -0.110 4.524 4.640 -0.010 0.000 0.196 84 D C 2.233 178.700 176.300 0.278 0.000 0.992 84 D CA 1.265 55.546 54.000 0.468 0.000 0.833 84 D CB -0.447 40.584 40.800 0.385 0.000 0.954 84 D HN 0.459 nan 8.370 nan 0.000 0.455 85 A N 0.244 123.140 122.820 0.126 0.000 1.902 85 A HA -0.177 4.137 4.320 -0.010 0.000 0.217 85 A C 2.537 180.161 177.584 0.067 0.000 1.181 85 A CA 1.255 53.325 52.037 0.056 0.000 0.623 85 A CB -0.932 18.073 19.000 0.009 0.000 0.818 85 A HN 0.348 nan 8.150 nan 0.000 0.443 86 C N -1.177 118.158 119.300 0.059 0.000 2.413 86 C HA -0.088 4.366 4.460 -0.010 0.000 0.276 86 C C 2.748 177.826 174.990 0.146 0.000 1.236 86 C CA 1.158 60.260 59.018 0.140 0.000 1.735 86 C CB -1.290 26.476 27.740 0.043 0.000 2.031 86 C HN 0.469 nan 8.230 nan 0.000 0.474 87 V N -0.119 119.782 119.914 -0.021 0.000 2.295 87 V HA -0.276 3.838 4.120 -0.010 0.000 0.246 87 V C 2.506 178.680 176.094 0.134 0.000 1.049 87 V CA 2.259 64.510 62.300 -0.081 0.000 1.024 87 V CB -0.978 30.589 31.823 -0.425 0.000 0.648 87 V HN 0.680 nan 8.190 nan 0.000 0.447 88 C N 0.872 120.331 119.300 0.266 0.000 2.413 88 C HA -0.096 4.359 4.460 -0.010 0.000 0.276 88 C C 2.952 178.063 174.990 0.201 0.000 1.248 88 C CA 0.891 60.050 59.018 0.234 0.000 1.742 88 C CB -1.715 26.118 27.740 0.156 0.000 2.017 88 C HN 0.708 nan 8.230 nan 0.000 0.481 89 G N -0.902 107.998 108.800 0.167 0.000 2.446 89 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.217 89 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.217 89 G C 1.390 176.433 174.900 0.238 0.000 1.168 89 G CA 0.673 45.848 45.100 0.125 0.000 0.771 89 G HN 0.685 nan 8.290 nan 0.000 0.551 90 W N 0.412 121.936 121.300 0.374 0.000 2.388 90 W HA 0.087 4.741 4.660 -0.010 0.000 0.294 90 W C 2.925 179.564 176.519 0.200 0.000 1.212 90 W CA 0.439 57.922 57.345 0.230 0.000 1.271 90 W CB -0.183 29.215 29.460 -0.103 0.000 1.126 90 W HN 0.114 nan 8.180 nan 0.000 0.535 91 M N -0.219 119.560 119.600 0.297 0.000 2.082 91 M HA -0.279 4.195 4.480 -0.010 0.000 0.258 91 M C 1.853 178.474 176.300 0.535 0.000 1.069 91 M CA 1.887 57.340 55.300 0.256 0.000 1.102 91 M CB -0.765 31.842 32.600 0.011 0.000 1.336 91 M HN 0.019 nan 8.290 nan 0.000 0.404 92 I N -0.696 120.176 120.570 0.504 0.000 2.353 92 I HA -0.210 3.954 4.170 -0.010 0.000 0.248 92 I C 2.349 178.713 176.117 0.412 0.000 1.119 92 I CA 0.865 62.440 61.300 0.459 0.000 1.417 92 I CB -0.505 37.693 38.000 0.330 0.000 1.078 92 I HN 0.251 nan 8.210 nan 0.000 0.421 93 E N 0.673 121.152 120.200 0.466 0.000 2.106 93 E HA -0.152 4.192 4.350 -0.010 0.000 0.192 93 E C 2.166 179.099 176.600 0.555 0.000 0.984 93 E CA 1.287 57.989 56.400 0.503 0.000 0.806 93 E CB -0.266 29.781 29.700 0.578 0.000 0.750 93 E HN 0.389 nan 8.360 nan 0.000 0.458 94 F N 0.857 121.057 119.950 0.418 0.000 2.171 94 F HA -0.152 4.370 4.527 -0.009 0.000 0.300 94 F C 2.329 178.246 175.800 0.196 0.000 1.090 94 F CA 0.608 58.804 58.000 0.327 0.000 1.293 94 F CB -0.603 38.602 39.000 0.342 0.000 1.013 94 F HN 0.038 nan 8.300 nan 0.000 0.486 95 L N -0.040 121.393 121.223 0.351 0.000 2.017 95 L HA -0.205 4.129 4.340 -0.010 0.000 0.208 95 L C 2.408 179.060 176.870 -0.363 0.000 1.073 95 L CA 1.848 56.672 54.840 -0.027 0.000 0.745 95 L CB -0.973 41.054 42.059 -0.053 0.000 0.894 95 L HN 0.162 nan 8.230 nan 0.000 0.432 96 Q N -0.871 118.898 119.800 -0.052 0.000 2.119 96 Q HA -0.187 4.147 4.340 -0.010 0.000 0.201 96 Q C 2.137 178.197 176.000 0.100 0.000 0.972 96 Q CA 1.493 57.346 55.803 0.083 0.000 0.847 96 Q CB -0.115 28.832 28.738 0.349 0.000 0.903 96 Q HN 0.668 nan 8.270 nan 0.000 0.433 97 A N 0.398 123.283 122.820 0.107 0.000 1.892 97 A HA -0.295 4.019 4.320 -0.010 0.000 0.218 97 A C 1.799 179.399 177.584 0.026 0.000 1.188 97 A CA 2.185 54.251 52.037 0.049 0.000 0.631 97 A CB -1.164 17.819 19.000 -0.028 0.000 0.822 97 A HN 0.682 nan 8.150 nan 0.000 0.447 98 H N -1.835 117.188 119.070 -0.079 0.000 2.290 98 H HA -0.218 4.332 4.556 -0.009 0.000 0.298 98 H C 1.829 177.168 175.328 0.019 0.000 1.087 98 H CA 2.395 58.394 56.048 -0.082 0.000 1.291 98 H CB -0.473 29.207 29.762 -0.136 0.000 1.369 98 H HN 0.480 nan 8.280 nan 0.000 0.492 99 Y N 0.607 120.776 120.300 -0.219 0.000 2.114 99 Y HA -0.210 4.334 4.550 -0.010 0.000 0.282 99 Y C 2.800 178.615 175.900 -0.142 0.000 1.165 99 Y CA 1.419 59.355 58.100 -0.273 0.000 1.148 99 Y CB -0.977 37.365 38.460 -0.197 0.000 0.972 99 Y HN 0.239 nan 8.280 nan 0.000 0.504 100 L N -1.340 119.962 121.223 0.131 0.000 2.083 100 L HA -0.180 4.154 4.340 -0.010 0.000 0.209 100 L C 2.344 179.269 176.870 0.092 0.000 1.083 100 L CA 0.816 55.728 54.840 0.120 0.000 0.752 100 L CB -0.969 41.174 42.059 0.140 0.000 0.899 100 L HN 0.063 nan 8.230 nan 0.000 0.433 101 V N -0.104 119.844 119.914 0.057 0.000 2.287 101 V HA -0.242 3.873 4.120 -0.010 0.000 0.248 101 V C 2.582 178.710 176.094 0.057 0.000 1.053 101 V CA 1.751 64.110 62.300 0.098 0.000 1.027 101 V CB -0.454 31.407 31.823 0.063 0.000 0.646 101 V HN 0.454 nan 8.190 nan 0.000 0.447 102 E N -0.050 120.126 120.200 -0.040 0.000 2.107 102 E HA -0.222 4.122 4.350 -0.010 0.000 0.191 102 E C 1.961 178.527 176.600 -0.057 0.000 0.982 102 E CA 1.520 57.879 56.400 -0.068 0.000 0.809 102 E CB -0.388 29.229 29.700 -0.137 0.000 0.756 102 E HN 0.765 nan 8.360 nan 0.000 0.459 103 D N 1.059 121.445 120.400 -0.022 0.000 2.144 103 D HA -0.157 4.477 4.640 -0.010 0.000 0.200 103 D C 1.428 177.734 176.300 0.009 0.000 0.978 103 D CA 1.161 55.163 54.000 0.002 0.000 0.833 103 D CB 0.119 40.943 40.800 0.041 0.000 0.961 103 D HN -0.087 nan 8.370 nan 0.000 0.470 104 D N -0.224 120.203 120.400 0.046 0.000 2.144 104 D HA -0.119 4.515 4.640 -0.010 0.000 0.199 104 D C 2.181 178.414 176.300 -0.112 0.000 0.984 104 D CA 0.659 54.721 54.000 0.103 0.000 0.834 104 D CB -0.167 40.795 40.800 0.270 0.000 0.955 104 D HN 0.402 nan 8.370 nan 0.000 0.465 105 I N 0.329 120.678 120.570 -0.369 0.000 2.179 105 I HA -0.253 3.911 4.170 -0.010 0.000 0.242 105 I C 2.484 178.410 176.117 -0.318 0.000 1.088 105 I CA 0.868 61.745 61.300 -0.705 0.000 1.357 105 I CB -0.219 37.479 38.000 -0.503 0.000 1.051 105 I HN -0.040 nan 8.210 nan 0.000 0.409 106 M N -0.008 119.500 119.600 -0.153 0.000 2.213 106 M HA -0.201 4.273 4.480 -0.010 0.000 0.263 106 M C 0.959 177.246 176.300 -0.022 0.000 1.062 106 M CA 1.552 56.814 55.300 -0.064 0.000 1.105 106 M CB -0.395 32.189 32.600 -0.027 0.000 1.385 106 M HN 0.163 nan 8.290 nan 0.000 0.417 107 D N -0.528 119.865 120.400 -0.011 0.000 2.349 107 D HA 0.025 4.659 4.640 -0.010 0.000 0.214 107 D C 0.115 176.445 176.300 0.049 0.000 1.063 107 D CA 0.226 54.245 54.000 0.033 0.000 0.847 107 D CB -0.308 40.525 40.800 0.055 0.000 0.933 107 D HN 0.232 nan 8.370 nan 0.000 0.513 108 N N 0.360 119.085 118.700 0.040 0.000 2.727 108 N HA -0.199 4.535 4.740 -0.010 0.000 0.249 108 N C -0.936 174.688 175.510 0.190 0.000 1.048 108 N CA 0.335 53.460 53.050 0.126 0.000 0.714 108 N CB -1.198 37.339 38.487 0.083 0.000 0.959 108 N HN -0.103 nan 8.380 nan 0.000 0.544 109 S N -1.294 114.547 115.700 0.235 0.000 2.624 109 S HA 0.427 4.891 4.470 -0.010 0.000 0.263 109 S C 1.426 176.139 174.600 0.188 0.000 1.287 109 S CA -0.235 58.079 58.200 0.190 0.000 0.990 109 S CB 1.872 65.173 63.200 0.169 0.000 0.950 109 S HN 0.158 nan 8.310 nan 0.000 0.561 110 V N 0.077 120.043 119.914 0.087 0.000 3.090 110 V HA 0.149 4.263 4.120 -0.010 0.000 0.237 110 V C 0.825 176.918 176.094 -0.002 0.000 1.209 110 V CA 0.925 63.230 62.300 0.009 0.000 1.209 110 V CB 0.404 32.223 31.823 -0.008 0.000 0.971 110 V HN 0.977 nan 8.190 nan 0.000 0.477 111 T N -0.218 114.356 114.554 0.033 0.000 2.916 111 T HA 0.815 5.159 4.350 -0.010 0.000 0.292 111 T C -0.763 173.984 174.700 0.078 0.000 1.064 111 T CA -0.767 61.358 62.100 0.042 0.000 1.011 111 T CB 2.952 71.832 68.868 0.021 0.000 1.152 111 T HN 0.240 nan 8.240 nan 0.000 0.510 112 R N 0.069 120.623 120.500 0.090 0.000 2.536 112 R HA 0.533 4.867 4.340 -0.010 0.000 0.269 112 R C -0.658 175.694 176.300 0.087 0.000 1.113 112 R CA -0.503 55.657 56.100 0.100 0.000 0.948 112 R CB 0.741 31.123 30.300 0.138 0.000 1.237 112 R HN 0.799 nan 8.270 nan 0.000 0.441 113 R N 3.220 123.758 120.500 0.064 0.000 3.502 113 R HA -0.235 4.099 4.340 -0.010 0.000 0.266 113 R C 0.727 177.054 176.300 0.045 0.000 1.077 113 R CA 1.249 57.376 56.100 0.045 0.000 0.718 113 R CB -1.806 28.519 30.300 0.041 0.000 1.120 113 R HN 1.262 nan 8.270 nan 0.000 0.457 114 G N -1.142 107.681 108.800 0.039 0.000 2.205 114 G HA2 -0.383 3.571 3.960 -0.010 0.000 0.261 114 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.261 114 G C 0.132 175.052 174.900 0.032 0.000 0.980 114 G CA 0.990 46.108 45.100 0.030 0.000 0.632 114 G HN 0.428 nan 8.290 nan 0.000 0.533 115 K N 0.382 120.816 120.400 0.057 0.000 2.352 115 K HA 0.609 4.923 4.320 -0.010 0.000 0.240 115 K C -2.731 173.899 176.600 0.049 0.000 1.017 115 K CA -2.397 53.923 56.287 0.056 0.000 0.851 115 K CB 1.666 34.251 32.500 0.141 0.000 1.261 115 K HN -0.076 nan 8.250 nan 0.000 0.451 116 P HA -0.016 nan 4.420 nan 0.000 0.268 116 P C -0.453 176.943 177.300 0.160 0.000 1.208 116 P CA -0.351 62.729 63.100 -0.034 0.000 0.777 116 P CB 0.330 31.890 31.700 -0.234 0.000 0.875 117 C N 2.126 121.492 119.300 0.109 0.000 2.702 117 C HA -0.047 4.407 4.460 -0.010 0.000 0.411 117 C C 2.142 177.320 174.990 0.312 0.000 1.286 117 C CA -0.237 58.911 59.018 0.217 0.000 1.979 117 C CB -0.969 26.903 27.740 0.220 0.000 2.728 117 C HN 0.752 nan 8.230 nan 0.000 0.652 118 W N 1.685 123.079 121.300 0.156 0.000 2.302 118 W HA -0.242 4.412 4.660 -0.010 0.000 0.320 118 W C 2.149 178.745 176.519 0.129 0.000 1.241 118 W CA 2.380 59.747 57.345 0.036 0.000 1.264 118 W CB -0.538 28.913 29.460 -0.015 0.000 1.154 118 W HN 0.999 nan 8.180 nan 0.000 0.483 119 Y N 0.794 121.127 120.300 0.055 0.000 2.483 119 Y HA 0.025 4.569 4.550 -0.011 0.000 0.291 119 Y C 1.992 177.860 175.900 -0.053 0.000 1.143 119 Y CA 1.216 59.292 58.100 -0.041 0.000 1.289 119 Y CB -1.153 37.337 38.460 0.050 0.000 0.983 119 Y HN -0.211 nan 8.280 nan 0.000 0.556 120 R N 0.261 120.426 120.500 -0.559 0.000 2.317 120 R HA 0.080 4.414 4.340 -0.010 0.000 0.208 120 R C -0.274 175.878 176.300 -0.247 0.000 0.914 120 R CA -0.003 55.799 56.100 -0.497 0.000 1.060 120 R CB -0.493 29.499 30.300 -0.514 0.000 1.015 120 R HN 0.517 nan 8.270 nan 0.000 0.498 121 H N 1.568 120.419 119.070 -0.364 0.000 2.964 121 H HA 0.008 4.558 4.556 -0.010 0.000 0.328 121 H C -1.401 173.763 175.328 -0.272 0.000 1.030 121 H CA -1.270 54.575 56.048 -0.338 0.000 1.445 121 H CB 1.255 30.690 29.762 -0.544 0.000 1.449 121 H HN -0.178 nan 8.280 nan 0.000 0.581 122 P HA -0.185 nan 4.420 nan 0.000 0.218 122 P C 0.822 178.081 177.300 -0.067 0.000 1.154 122 P CA 2.212 65.254 63.100 -0.097 0.000 0.872 122 P CB 0.109 31.758 31.700 -0.085 0.000 0.790 123 D N -1.362 119.008 120.400 -0.051 0.000 2.463 123 D HA 0.300 4.934 4.640 -0.010 0.000 0.224 123 D C 0.022 176.308 176.300 -0.024 0.000 1.174 123 D CA -0.121 53.867 54.000 -0.019 0.000 0.829 123 D CB -0.220 40.599 40.800 0.033 0.000 0.993 123 D HN -0.033 nan 8.370 nan 0.000 0.497 124 V N 2.150 121.984 119.914 -0.133 0.000 2.347 124 V HA 0.491 4.605 4.120 -0.010 0.000 0.280 124 V C 0.898 176.936 176.094 -0.093 0.000 1.021 124 V CA -0.624 61.572 62.300 -0.173 0.000 0.847 124 V CB 0.820 32.249 31.823 -0.656 0.000 0.990 124 V HN 0.512 nan 8.190 nan 0.000 0.444 125 T N 1.829 116.374 114.554 -0.015 0.000 2.868 125 T HA 0.323 4.667 4.350 -0.010 0.000 0.292 125 T C 1.274 176.009 174.700 0.059 0.000 1.028 125 T CA -0.493 61.616 62.100 0.015 0.000 1.059 125 T CB 1.558 70.435 68.868 0.016 0.000 0.991 125 T HN 0.191 nan 8.240 nan 0.000 0.531 126 V N 2.452 122.418 119.914 0.088 0.000 2.392 126 V HA -0.212 3.902 4.120 -0.010 0.000 0.249 126 V C 3.111 179.260 176.094 0.092 0.000 1.059 126 V CA 2.088 64.464 62.300 0.127 0.000 1.051 126 V CB -1.100 30.798 31.823 0.125 0.000 0.658 126 V HN 1.017 nan 8.190 nan 0.000 0.455 127 Q N -0.276 119.564 119.800 0.066 0.000 2.124 127 Q HA -0.262 4.072 4.340 -0.010 0.000 0.202 127 Q C 2.350 178.395 176.000 0.075 0.000 0.977 127 Q CA 2.464 58.300 55.803 0.056 0.000 0.850 127 Q CB -1.333 27.426 28.738 0.035 0.000 0.901 127 Q HN 0.597 nan 8.270 nan 0.000 0.429 128 C N 0.952 120.306 119.300 0.090 0.000 2.457 128 C HA 0.194 4.648 4.460 -0.010 0.000 0.278 128 C C 3.008 178.137 174.990 0.233 0.000 1.309 128 C CA 0.893 59.992 59.018 0.135 0.000 1.735 128 C CB -1.180 26.634 27.740 0.124 0.000 1.992 128 C HN 0.680 nan 8.230 nan 0.000 0.493 129 A N 0.570 123.536 122.820 0.242 0.000 1.902 129 A HA -0.111 4.203 4.320 -0.010 0.000 0.217 129 A C 2.006 179.742 177.584 0.253 0.000 1.181 129 A CA 1.948 54.202 52.037 0.363 0.000 0.623 129 A CB -0.691 18.500 19.000 0.317 0.000 0.818 129 A HN 0.636 nan 8.150 nan 0.000 0.443 130 I N -0.363 120.295 120.570 0.148 0.000 2.163 130 I HA -0.308 3.857 4.170 -0.010 0.000 0.243 130 I C 2.440 178.609 176.117 0.086 0.000 1.085 130 I CA 1.911 63.266 61.300 0.091 0.000 1.347 130 I CB -0.479 37.554 38.000 0.055 0.000 1.044 130 I HN 0.408 nan 8.210 nan 0.000 0.408 131 N N 0.729 119.480 118.700 0.085 0.000 2.142 131 N HA -0.192 4.542 4.740 -0.010 0.000 0.186 131 N C 1.463 176.988 175.510 0.025 0.000 1.023 131 N CA 1.409 54.489 53.050 0.050 0.000 0.852 131 N CB -0.034 38.481 38.487 0.047 0.000 0.998 131 N HN 0.204 nan 8.380 nan 0.000 0.424 132 D N -0.619 119.837 120.400 0.094 0.000 2.104 132 D HA -0.110 4.525 4.640 -0.010 0.000 0.194 132 D C 1.883 178.122 176.300 -0.102 0.000 0.994 132 D CA 1.452 55.463 54.000 0.018 0.000 0.830 132 D CB -0.951 39.973 40.800 0.207 0.000 0.959 132 D HN 0.434 nan 8.370 nan 0.000 0.452 133 G N 0.505 109.310 108.800 0.008 0.000 2.442 133 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.219 133 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.219 133 G C 1.781 176.784 174.900 0.171 0.000 1.141 133 G CA 0.381 45.511 45.100 0.049 0.000 0.763 133 G HN 0.256 nan 8.290 nan 0.000 0.554 134 L N -0.248 121.021 121.223 0.077 0.000 2.179 134 L HA 0.161 4.495 4.340 -0.010 0.000 0.208 134 L C 2.804 179.563 176.870 -0.185 0.000 1.096 134 L CA 0.201 55.045 54.840 0.008 0.000 0.779 134 L CB -0.156 41.911 42.059 0.014 0.000 0.922 134 L HN 0.178 nan 8.230 nan 0.000 0.443 135 L N -0.772 120.268 121.223 -0.305 0.000 2.042 135 L HA -0.272 4.062 4.340 -0.010 0.000 0.210 135 L C 2.448 178.787 176.870 -0.885 0.000 1.076 135 L CA 1.290 55.731 54.840 -0.664 0.000 0.749 135 L CB -0.534 41.041 42.059 -0.808 0.000 0.893 135 L HN 0.262 nan 8.230 nan 0.000 0.432 136 L N -0.150 120.740 121.223 -0.555 0.000 2.013 136 L HA -0.286 4.048 4.340 -0.010 0.000 0.212 136 L C 2.708 179.598 176.870 0.034 0.000 1.073 136 L CA 1.601 56.334 54.840 -0.179 0.000 0.753 136 L CB -0.492 41.539 42.059 -0.048 0.000 0.890 136 L HN 0.241 nan 8.230 nan 0.000 0.432 137 K N -0.490 119.818 120.400 -0.154 0.000 2.057 137 K HA -0.128 4.186 4.320 -0.010 0.000 0.206 137 K C 2.281 178.871 176.600 -0.017 0.000 1.050 137 K CA 1.358 57.537 56.287 -0.180 0.000 0.935 137 K CB 0.046 32.161 32.500 -0.641 0.000 0.715 137 K HN 0.099 nan 8.250 nan 0.000 0.439 138 S N 0.247 115.887 115.700 -0.100 0.000 2.370 138 S HA -0.150 4.314 4.470 -0.010 0.000 0.226 138 S C 1.337 176.035 174.600 0.163 0.000 1.033 138 S CA 1.218 59.404 58.200 -0.023 0.000 1.011 138 S CB -0.302 62.815 63.200 -0.138 0.000 0.852 138 S HN 0.428 nan 8.310 nan 0.000 0.457 139 W N 2.081 123.427 121.300 0.077 0.000 2.350 139 W HA -0.098 4.556 4.660 -0.010 0.000 0.289 139 W C 2.826 179.359 176.519 0.023 0.000 1.215 139 W CA 1.473 58.860 57.345 0.071 0.000 1.236 139 W CB -1.950 27.616 29.460 0.177 0.000 1.130 139 W HN 0.502 nan 8.180 nan 0.000 0.541 140 T N -3.099 111.628 114.554 0.287 0.000 2.788 140 T HA -0.273 4.071 4.350 -0.010 0.000 0.268 140 T C 1.803 176.526 174.700 0.040 0.000 1.044 140 T CA 1.845 64.021 62.100 0.127 0.000 1.139 140 T CB -0.785 68.228 68.868 0.240 0.000 0.867 140 T HN 0.236 nan 8.240 nan 0.000 0.454 141 H N 0.707 119.807 119.070 0.051 0.000 2.372 141 H HA 0.093 4.643 4.556 -0.010 0.000 0.301 141 H C 2.112 177.488 175.328 0.080 0.000 1.065 141 H CA 1.321 57.394 56.048 0.042 0.000 1.364 141 H CB -0.123 29.683 29.762 0.074 0.000 1.406 141 H HN 0.221 nan 8.280 nan 0.000 0.521 142 M N 0.991 120.753 119.600 0.269 0.000 2.108 142 M HA -0.201 4.273 4.480 -0.010 0.000 0.261 142 M C 2.716 179.136 176.300 0.200 0.000 1.066 142 M CA 1.496 56.955 55.300 0.265 0.000 1.107 142 M CB -1.118 31.669 32.600 0.312 0.000 1.356 142 M HN 0.489 nan 8.290 nan 0.000 0.406 143 M N -0.613 119.068 119.600 0.135 0.000 2.117 143 M HA -0.023 4.451 4.480 -0.010 0.000 0.262 143 M C 2.255 178.543 176.300 -0.021 0.000 1.065 143 M CA 2.070 57.433 55.300 0.105 0.000 1.114 143 M CB -0.880 31.717 32.600 -0.005 0.000 1.361 143 M HN 0.074 nan 8.290 nan 0.000 0.408 144 A N 0.872 123.626 122.820 -0.110 0.000 1.883 144 A HA -0.161 4.153 4.320 -0.010 0.000 0.217 144 A C 2.157 179.681 177.584 -0.100 0.000 1.186 144 A CA 2.268 54.243 52.037 -0.103 0.000 0.624 144 A CB -0.735 18.234 19.000 -0.050 0.000 0.822 144 A HN 0.593 nan 8.150 nan 0.000 0.444 145 M N -1.141 118.360 119.600 -0.165 0.000 2.159 145 M HA -0.106 4.368 4.480 -0.010 0.000 0.263 145 M C 1.997 178.211 176.300 -0.144 0.000 1.063 145 M CA 1.820 57.037 55.300 -0.139 0.000 1.110 145 M CB -0.726 31.789 32.600 -0.143 0.000 1.374 145 M HN 0.698 nan 8.290 nan 0.000 0.411 146 H N -1.305 117.552 119.070 -0.356 0.000 2.307 146 H HA -0.090 4.460 4.556 -0.010 0.000 0.303 146 H C 1.656 176.575 175.328 -0.682 0.000 1.073 146 H CA 1.832 57.478 56.048 -0.669 0.000 1.338 146 H CB -0.125 28.789 29.762 -1.414 0.000 1.389 146 H HN 0.340 nan 8.280 nan 0.000 0.503 147 F N -0.172 119.424 119.950 -0.590 0.000 2.367 147 F HA -0.032 4.489 4.527 -0.010 0.000 0.298 147 F C 1.242 176.779 175.800 -0.438 0.000 1.094 147 F CA 0.479 58.103 58.000 -0.626 0.000 1.409 147 F CB 0.029 38.622 39.000 -0.679 0.000 1.064 147 F HN 0.099 nan 8.300 nan 0.000 0.528 148 F N -0.860 119.076 119.950 -0.024 0.000 2.708 148 F HA 0.461 4.982 4.527 -0.010 0.000 0.300 148 F C 1.778 177.470 175.800 -0.180 0.000 1.118 148 F CA -0.699 57.250 58.000 -0.085 0.000 1.307 148 F CB -1.347 37.657 39.000 0.007 0.000 0.986 148 F HN -0.092 nan 8.300 nan 0.000 0.522 149 A N 0.137 122.918 122.820 -0.066 0.000 1.927 149 A HA -0.222 4.092 4.320 -0.010 0.000 0.220 149 A C 1.756 179.280 177.584 -0.099 0.000 1.185 149 A CA 2.430 54.406 52.037 -0.102 0.000 0.639 149 A CB -0.442 18.459 19.000 -0.164 0.000 0.820 149 A HN 0.268 nan 8.150 nan 0.000 0.451 150 D N -1.567 118.765 120.400 -0.112 0.000 2.369 150 D HA 0.140 4.775 4.640 -0.010 0.000 0.211 150 D C 0.194 176.389 176.300 -0.175 0.000 1.077 150 D CA 0.038 53.966 54.000 -0.120 0.000 0.842 150 D CB 0.056 40.795 40.800 -0.103 0.000 0.947 150 D HN 0.101 nan 8.370 nan 0.000 0.509 151 R N 1.888 122.225 120.500 -0.271 0.000 2.340 151 R HA 0.172 4.506 4.340 -0.010 0.000 0.300 151 R C -1.262 174.747 176.300 -0.485 0.000 1.069 151 R CA -1.505 54.261 56.100 -0.556 0.000 0.984 151 R CB 0.583 30.159 30.300 -1.206 0.000 1.003 151 R HN -0.062 nan 8.270 nan 0.000 0.459 152 P HA -0.138 nan 4.420 nan 0.000 0.223 152 P C 0.644 177.876 177.300 -0.114 0.000 1.151 152 P CA 0.977 63.969 63.100 -0.179 0.000 0.787 152 P CB -0.017 31.626 31.700 -0.096 0.000 0.788 153 F N -0.859 119.050 119.950 -0.069 0.000 2.748 153 F HA 0.121 4.643 4.527 -0.010 0.000 0.299 153 F C 1.700 177.451 175.800 -0.083 0.000 1.154 153 F CA -0.463 57.486 58.000 -0.086 0.000 1.446 153 F CB -1.801 37.121 39.000 -0.130 0.000 1.112 153 F HN -0.250 nan 8.300 nan 0.000 0.584 154 L N 1.140 122.381 121.223 0.030 0.000 2.013 154 L HA -0.220 4.114 4.340 -0.010 0.000 0.212 154 L C 2.615 179.565 176.870 0.135 0.000 1.073 154 L CA 2.127 57.036 54.840 0.114 0.000 0.753 154 L CB -1.228 40.827 42.059 -0.005 0.000 0.890 154 L HN 0.462 nan 8.230 nan 0.000 0.432 155 Q N -0.990 118.864 119.800 0.089 0.000 2.050 155 Q HA -0.276 4.058 4.340 -0.010 0.000 0.202 155 Q C 1.987 178.051 176.000 0.106 0.000 0.980 155 Q CA 2.162 58.018 55.803 0.089 0.000 0.840 155 Q CB -0.170 28.605 28.738 0.063 0.000 0.898 155 Q HN 0.695 nan 8.270 nan 0.000 0.424 156 D N 0.090 120.555 120.400 0.108 0.000 2.104 156 D HA -0.198 4.436 4.640 -0.010 0.000 0.194 156 D C 2.023 178.387 176.300 0.106 0.000 0.994 156 D CA 1.124 55.182 54.000 0.097 0.000 0.830 156 D CB -0.302 40.548 40.800 0.083 0.000 0.959 156 D HN 0.280 nan 8.370 nan 0.000 0.452 157 L N 0.036 121.329 121.223 0.116 0.000 1.978 157 L HA -0.233 4.101 4.340 -0.010 0.000 0.218 157 L C 2.460 179.428 176.870 0.163 0.000 1.075 157 L CA 1.458 56.356 54.840 0.096 0.000 0.767 157 L CB -0.389 41.724 42.059 0.090 0.000 0.890 157 L HN 0.248 nan 8.230 nan 0.000 0.434 158 L N -0.991 120.328 121.223 0.160 0.000 2.093 158 L HA -0.289 4.045 4.340 -0.010 0.000 0.208 158 L C 2.920 179.928 176.870 0.229 0.000 1.085 158 L CA 1.224 56.181 54.840 0.195 0.000 0.755 158 L CB -0.631 41.523 42.059 0.159 0.000 0.904 158 L HN 0.568 nan 8.230 nan 0.000 0.435 159 C N 0.671 120.074 119.300 0.171 0.000 2.413 159 C HA -0.170 4.284 4.460 -0.010 0.000 0.276 159 C C 3.011 178.100 174.990 0.164 0.000 1.248 159 C CA 1.008 60.115 59.018 0.148 0.000 1.742 159 C CB -0.705 27.100 27.740 0.109 0.000 2.017 159 C HN 0.428 nan 8.230 nan 0.000 0.481 160 R N -1.164 119.441 120.500 0.175 0.000 2.090 160 R HA -0.014 4.320 4.340 -0.010 0.000 0.228 160 R C 2.130 178.567 176.300 0.228 0.000 1.110 160 R CA 1.611 57.815 56.100 0.172 0.000 0.973 160 R CB -0.674 29.713 30.300 0.144 0.000 0.869 160 R HN 0.618 nan 8.270 nan 0.000 0.440 161 F N 2.295 122.318 119.950 0.122 0.000 2.069 161 F HA -0.224 4.298 4.527 -0.010 0.000 0.298 161 F C 1.637 177.531 175.800 0.157 0.000 1.113 161 F CA 1.901 59.989 58.000 0.147 0.000 1.214 161 F CB -0.277 38.813 39.000 0.150 0.000 0.978 161 F HN -0.047 nan 8.300 nan 0.000 0.474 162 N N -0.291 118.613 118.700 0.339 0.000 2.149 162 N HA -0.165 4.569 4.740 -0.010 0.000 0.188 162 N C 1.854 177.458 175.510 0.157 0.000 1.019 162 N CA 1.415 54.597 53.050 0.220 0.000 0.857 162 N CB -0.175 38.435 38.487 0.206 0.000 0.997 162 N HN 0.221 nan 8.380 nan 0.000 0.426 163 R N 0.126 120.716 120.500 0.150 0.000 2.075 163 R HA -0.031 4.303 4.340 -0.010 0.000 0.232 163 R C 1.964 178.326 176.300 0.103 0.000 1.126 163 R CA 0.937 57.127 56.100 0.150 0.000 0.963 163 R CB -0.509 29.858 30.300 0.112 0.000 0.858 163 R HN 0.119 nan 8.270 nan 0.000 0.435 164 V N 1.481 121.434 119.914 0.064 0.000 2.343 164 V HA -0.261 3.853 4.120 -0.010 0.000 0.247 164 V C 1.956 178.088 176.094 0.063 0.000 1.051 164 V CA 2.193 64.519 62.300 0.044 0.000 1.036 164 V CB -0.530 31.345 31.823 0.087 0.000 0.654 164 V HN 0.341 nan 8.190 nan 0.000 0.451 165 D N -0.960 119.464 120.400 0.041 0.000 2.097 165 D HA -0.267 4.367 4.640 -0.010 0.000 0.195 165 D C 2.062 178.467 176.300 0.175 0.000 0.989 165 D CA 1.461 55.533 54.000 0.121 0.000 0.827 165 D CB -0.283 40.551 40.800 0.057 0.000 0.966 165 D HN 0.442 nan 8.370 nan 0.000 0.456 166 Y N 1.200 121.514 120.300 0.023 0.000 2.102 166 Y HA -0.246 4.299 4.550 -0.010 0.000 0.280 166 Y C 2.378 178.265 175.900 -0.022 0.000 1.178 166 Y CA 2.142 60.243 58.100 0.001 0.000 1.146 166 Y CB -0.965 37.494 38.460 -0.001 0.000 0.968 166 Y HN 0.024 nan 8.280 nan 0.000 0.504 167 T N -0.671 113.828 114.554 -0.091 0.000 2.746 167 T HA -0.169 4.175 4.350 -0.010 0.000 0.267 167 T C 1.802 176.477 174.700 -0.042 0.000 1.039 167 T CA 2.084 64.089 62.100 -0.158 0.000 1.142 167 T CB -0.569 68.157 68.868 -0.237 0.000 0.866 167 T HN 0.411 nan 8.240 nan 0.000 0.444 168 T N 1.932 116.471 114.554 -0.024 0.000 2.777 168 T HA 0.030 4.374 4.350 -0.010 0.000 0.266 168 T C 2.433 177.025 174.700 -0.181 0.000 1.040 168 T CA 1.056 63.096 62.100 -0.101 0.000 1.141 168 T CB -0.521 68.144 68.868 -0.339 0.000 0.868 168 T HN 0.424 nan 8.240 nan 0.000 0.444 169 A N 1.088 123.826 122.820 -0.136 0.000 1.902 169 A HA -0.060 4.254 4.320 -0.010 0.000 0.217 169 A C 2.578 180.046 177.584 -0.194 0.000 1.181 169 A CA 1.366 53.338 52.037 -0.107 0.000 0.623 169 A CB -1.051 17.968 19.000 0.030 0.000 0.818 169 A HN 0.354 nan 8.150 nan 0.000 0.443 170 V N -0.109 119.619 119.914 -0.309 0.000 2.343 170 V HA -0.181 3.934 4.120 -0.010 0.000 0.247 170 V C 2.802 178.514 176.094 -0.637 0.000 1.051 170 V CA 1.939 63.916 62.300 -0.538 0.000 1.036 170 V CB -1.420 29.998 31.823 -0.675 0.000 0.654 170 V HN 0.619 nan 8.190 nan 0.000 0.451 171 G N -1.025 107.617 108.800 -0.264 0.000 2.418 171 G HA2 -0.344 3.610 3.960 -0.010 0.000 0.217 171 G HA3 -0.344 3.610 3.960 -0.010 0.000 0.217 171 G C 1.515 176.397 174.900 -0.031 0.000 1.158 171 G CA 1.037 46.136 45.100 -0.001 0.000 0.771 171 G HN 0.495 nan 8.290 nan 0.000 0.545 172 Q N -0.166 119.577 119.800 -0.095 0.000 2.084 172 Q HA -0.055 4.279 4.340 -0.010 0.000 0.202 172 Q C 2.352 178.321 176.000 -0.051 0.000 0.978 172 Q CA 1.305 57.069 55.803 -0.065 0.000 0.844 172 Q CB -0.445 28.231 28.738 -0.103 0.000 0.898 172 Q HN 0.429 nan 8.270 nan 0.000 0.426 173 L N -0.603 120.538 121.223 -0.137 0.000 2.012 173 L HA -0.204 4.130 4.340 -0.010 0.000 0.210 173 L C 1.725 178.591 176.870 -0.007 0.000 1.073 173 L CA 1.873 56.642 54.840 -0.119 0.000 0.748 173 L CB -0.890 41.033 42.059 -0.227 0.000 0.891 173 L HN 0.274 nan 8.230 nan 0.000 0.431 174 Y N 0.261 120.556 120.300 -0.009 0.000 2.207 174 Y HA -0.268 4.276 4.550 -0.010 0.000 0.287 174 Y C 2.687 178.610 175.900 0.038 0.000 1.156 174 Y CA 1.310 59.413 58.100 0.007 0.000 1.182 174 Y CB -1.223 37.229 38.460 -0.014 0.000 0.979 174 Y HN 0.481 nan 8.280 nan 0.000 0.521 175 D N -0.357 120.152 120.400 0.181 0.000 2.097 175 D HA -0.137 4.497 4.640 -0.010 0.000 0.197 175 D C 2.207 178.592 176.300 0.142 0.000 0.984 175 D CA 1.249 55.330 54.000 0.135 0.000 0.826 175 D CB -0.074 40.786 40.800 0.100 0.000 0.973 175 D HN 0.227 nan 8.370 nan 0.000 0.460 176 V N 0.704 120.697 119.914 0.133 0.000 3.041 176 V HA -0.083 4.031 4.120 -0.010 0.000 0.260 176 V C 1.946 178.196 176.094 0.261 0.000 1.105 176 V CA 2.061 64.456 62.300 0.158 0.000 1.125 176 V CB -0.091 31.793 31.823 0.102 0.000 0.730 176 V HN 0.463 nan 8.190 nan 0.000 0.479 177 T N -3.420 111.288 114.554 0.257 0.000 3.134 177 T HA 0.054 4.398 4.350 -0.010 0.000 0.260 177 T C 1.616 176.526 174.700 0.350 0.000 1.027 177 T CA 0.591 62.915 62.100 0.374 0.000 0.913 177 T CB 0.175 69.185 68.868 0.236 0.000 1.046 177 T HN 0.520 nan 8.240 nan 0.000 0.553 178 S N 2.102 117.950 115.700 0.248 0.000 2.481 178 S HA -0.010 4.454 4.470 -0.010 0.000 0.231 178 S C 1.851 176.611 174.600 0.266 0.000 0.996 178 S CA 0.162 58.480 58.200 0.196 0.000 0.942 178 S CB -0.520 62.736 63.200 0.093 0.000 0.768 178 S HN 0.616 nan 8.310 nan 0.000 0.520 179 M N -0.602 119.082 119.600 0.140 0.000 2.419 179 M HA 0.488 4.963 4.480 -0.010 0.000 0.252 179 M C -1.174 174.842 176.300 -0.473 0.000 1.143 179 M CA -0.348 54.933 55.300 -0.031 0.000 0.985 179 M CB -1.323 31.223 32.600 -0.089 0.000 1.489 179 M HN 0.087 nan 8.290 nan 0.000 0.484 180 F N 1.324 121.328 119.950 0.091 0.000 2.495 180 F HA 0.436 4.958 4.527 -0.008 0.000 0.327 180 F C 0.378 176.198 175.800 0.034 0.000 1.103 180 F CA -1.235 56.785 58.000 0.033 0.000 0.949 180 F CB 0.799 39.821 39.000 0.037 0.000 1.142 180 F HN 0.011 nan 8.300 nan 0.000 0.457 181 D N 1.389 121.889 120.400 0.168 0.000 2.389 181 D HA -0.043 4.591 4.640 -0.010 0.000 0.263 181 D C 1.306 177.680 176.300 0.123 0.000 1.255 181 D CA 0.398 54.461 54.000 0.105 0.000 0.914 181 D CB 0.988 41.824 40.800 0.059 0.000 1.116 181 D HN 0.581 nan 8.370 nan 0.000 0.502 182 S N 3.032 118.800 115.700 0.113 0.000 2.447 182 S HA -0.189 4.275 4.470 -0.010 0.000 0.233 182 S C 1.347 175.986 174.600 0.065 0.000 1.006 182 S CA 0.955 59.214 58.200 0.098 0.000 0.957 182 S CB -0.410 62.845 63.200 0.092 0.000 0.773 182 S HN 0.615 nan 8.310 nan 0.000 0.507 183 N N 1.407 120.141 118.700 0.056 0.000 2.309 183 N HA -0.002 4.732 4.740 -0.010 0.000 0.182 183 N C 1.388 176.919 175.510 0.035 0.000 1.018 183 N CA 1.015 54.089 53.050 0.040 0.000 0.876 183 N CB -0.087 38.420 38.487 0.034 0.000 0.972 183 N HN 0.503 nan 8.380 nan 0.000 0.434 184 K N 0.491 120.917 120.400 0.043 0.000 2.372 184 K HA 0.194 4.508 4.320 -0.010 0.000 0.200 184 K C -0.192 176.422 176.600 0.023 0.000 1.022 184 K CA -0.177 56.130 56.287 0.034 0.000 1.125 184 K CB 0.549 33.075 32.500 0.042 0.000 0.855 184 K HN 0.146 nan 8.250 nan 0.000 0.524 185 L N 2.896 124.135 121.223 0.026 0.000 2.597 185 L HA -0.018 4.316 4.340 -0.010 0.000 0.271 185 L C -0.696 176.165 176.870 -0.015 0.000 1.157 185 L CA 0.515 55.353 54.840 -0.002 0.000 0.928 185 L CB 0.119 42.188 42.059 0.018 0.000 1.216 185 L HN 0.141 nan 8.230 nan 0.000 0.481 186 D N 5.464 125.841 120.400 -0.039 0.000 2.688 186 D HA 0.221 4.855 4.640 -0.010 0.000 0.210 186 D C -1.969 174.303 176.300 -0.046 0.000 1.333 186 D CA -1.161 52.820 54.000 -0.031 0.000 0.920 186 D CB 1.931 42.721 40.800 -0.017 0.000 1.554 186 D HN 0.051 nan 8.370 nan 0.000 0.579 187 P HA -0.072 nan 4.420 nan 0.000 0.216 187 P C 0.543 177.819 177.300 -0.039 0.000 1.150 187 P CA 0.894 63.967 63.100 -0.046 0.000 0.843 187 P CB 0.389 32.069 31.700 -0.033 0.000 0.787 188 D N -1.469 118.914 120.400 -0.028 0.000 2.347 188 D HA 0.024 4.658 4.640 -0.010 0.000 0.215 188 D C 0.214 176.501 176.300 -0.021 0.000 0.976 188 D CA 0.659 54.646 54.000 -0.021 0.000 0.884 188 D CB 0.262 41.053 40.800 -0.014 0.000 0.915 188 D HN 0.058 nan 8.370 nan 0.000 0.526 189 V N 1.231 121.129 119.914 -0.027 0.000 2.525 189 V HA 0.200 4.314 4.120 -0.010 0.000 0.299 189 V C 0.165 176.241 176.094 -0.031 0.000 1.034 189 V CA -1.089 61.199 62.300 -0.021 0.000 0.863 189 V CB 1.895 33.710 31.823 -0.013 0.000 0.999 189 V HN 0.023 nan 8.190 nan 0.000 0.423 190 S N 3.435 119.121 115.700 -0.024 0.000 2.584 190 S HA 0.686 5.150 4.470 -0.010 0.000 0.270 190 S C -0.067 174.530 174.600 -0.006 0.000 1.346 190 S CA 0.159 58.343 58.200 -0.026 0.000 1.018 190 S CB 1.213 64.407 63.200 -0.010 0.000 0.899 190 S HN 1.492 nan 8.310 nan 0.000 0.542 191 Q N 0.551 120.355 119.800 0.007 0.000 2.295 191 Q HA 0.694 5.028 4.340 -0.010 0.000 0.268 191 Q C -3.113 172.997 176.000 0.184 0.000 1.010 191 Q CA -1.732 54.116 55.803 0.074 0.000 0.856 191 Q CB 0.380 29.165 28.738 0.077 0.000 1.349 191 Q HN 0.800 nan 8.270 nan 0.000 0.412 192 P HA 0.428 nan 4.420 nan 0.000 0.277 192 P C -0.180 177.213 177.300 0.155 0.000 1.271 192 P CA -0.107 63.088 63.100 0.157 0.000 0.795 192 P CB 0.476 32.214 31.700 0.063 0.000 1.101 193 T N 0.561 115.107 114.554 -0.013 0.000 2.934 193 T HA -0.009 4.336 4.350 -0.010 0.000 0.321 193 T C 0.760 175.310 174.700 -0.250 0.000 1.080 193 T CA 0.539 62.467 62.100 -0.287 0.000 1.132 193 T CB -0.338 68.377 68.868 -0.254 0.000 1.039 193 T HN 0.554 nan 8.240 nan 0.000 0.543 194 T N 1.730 116.052 114.554 -0.387 0.000 2.946 194 T HA 0.073 4.417 4.350 -0.010 0.000 0.312 194 T C 1.550 175.920 174.700 -0.551 0.000 1.066 194 T CA 0.463 62.310 62.100 -0.422 0.000 1.138 194 T CB 0.202 68.758 68.868 -0.521 0.000 1.014 194 T HN 0.822 nan 8.240 nan 0.000 0.544 195 T N 0.300 114.677 114.554 -0.296 0.000 3.000 195 T HA 0.090 4.434 4.350 -0.010 0.000 0.248 195 T C 1.235 175.941 174.700 0.009 0.000 1.034 195 T CA 0.535 62.560 62.100 -0.126 0.000 1.060 195 T CB 0.043 68.899 68.868 -0.020 0.000 0.983 195 T HN 0.712 nan 8.240 nan 0.000 0.482 196 D N 0.684 121.057 120.400 -0.046 0.000 2.354 196 D HA 0.046 4.680 4.640 -0.010 0.000 0.209 196 D C 0.627 177.019 176.300 0.153 0.000 1.015 196 D CA -0.517 53.526 54.000 0.073 0.000 0.867 196 D CB -0.936 39.884 40.800 0.033 0.000 0.933 196 D HN 0.374 nan 8.370 nan 0.000 0.520 197 F N -0.315 119.561 119.950 -0.123 0.000 3.100 197 F HA -0.306 4.216 4.527 -0.008 0.000 0.284 197 F C 1.798 177.566 175.800 -0.055 0.000 0.875 197 F CA 0.275 58.129 58.000 -0.244 0.000 1.039 197 F CB -1.762 36.993 39.000 -0.407 0.000 1.111 197 F HN 0.200 nan 8.300 nan 0.000 0.575 198 A N -0.386 122.493 122.820 0.098 0.000 2.067 198 A HA -0.140 4.175 4.320 -0.010 0.000 0.219 198 A C 1.956 179.624 177.584 0.139 0.000 1.158 198 A CA 1.704 53.801 52.037 0.100 0.000 0.661 198 A CB -0.304 18.731 19.000 0.058 0.000 0.801 198 A HN 0.639 nan 8.150 nan 0.000 0.452 199 E N -1.407 118.911 120.200 0.197 0.000 2.479 199 E HA 0.079 4.423 4.350 -0.010 0.000 0.193 199 E C -0.648 176.155 176.600 0.339 0.000 1.049 199 E CA -0.389 56.144 56.400 0.221 0.000 0.870 199 E CB 0.063 29.876 29.700 0.189 0.000 0.944 199 E HN 0.548 nan 8.360 nan 0.000 0.492 200 F N 2.454 122.472 119.950 0.114 0.000 2.651 200 F HA 0.039 4.560 4.527 -0.010 0.000 0.369 200 F C 0.937 176.758 175.800 0.035 0.000 1.187 200 F CA -0.109 57.961 58.000 0.117 0.000 1.335 200 F CB -0.725 38.382 39.000 0.179 0.000 1.707 200 F HN -0.186 nan 8.300 nan 0.000 0.637 201 T N -2.652 111.984 114.554 0.137 0.000 2.952 201 T HA 0.331 4.675 4.350 -0.010 0.000 0.286 201 T C 0.963 175.693 174.700 0.050 0.000 1.024 201 T CA -0.827 61.311 62.100 0.063 0.000 1.029 201 T CB 1.726 70.628 68.868 0.056 0.000 1.094 201 T HN 0.171 nan 8.240 nan 0.000 0.515 202 L N 1.378 122.615 121.223 0.022 0.000 2.141 202 L HA 0.069 4.403 4.340 -0.010 0.000 0.209 202 L C 2.681 179.628 176.870 0.128 0.000 1.094 202 L CA 2.032 56.911 54.840 0.065 0.000 0.763 202 L CB -1.114 40.958 42.059 0.022 0.000 0.908 202 L HN 0.917 nan 8.230 nan 0.000 0.437 203 S N -0.493 115.253 115.700 0.077 0.000 2.368 203 S HA -0.171 4.294 4.470 -0.010 0.000 0.224 203 S C 1.869 176.498 174.600 0.047 0.000 1.029 203 S CA 1.491 59.729 58.200 0.062 0.000 0.988 203 S CB -0.338 62.884 63.200 0.037 0.000 0.838 203 S HN 0.610 nan 8.310 nan 0.000 0.462 204 N N 0.020 118.745 118.700 0.041 0.000 2.244 204 N HA -0.045 4.689 4.740 -0.010 0.000 0.183 204 N C 1.416 176.937 175.510 0.020 0.000 1.016 204 N CA 1.194 54.245 53.050 0.001 0.000 0.866 204 N CB -0.690 37.806 38.487 0.015 0.000 0.980 204 N HN 0.612 nan 8.380 nan 0.000 0.430 205 Y N 1.946 122.230 120.300 -0.027 0.000 2.145 205 Y HA -0.129 4.416 4.550 -0.009 0.000 0.286 205 Y C 1.946 177.881 175.900 0.059 0.000 1.145 205 Y CA 1.677 59.777 58.100 -0.000 0.000 1.148 205 Y CB -0.048 38.409 38.460 -0.004 0.000 0.981 205 Y HN -0.070 nan 8.280 nan 0.000 0.507 206 K N -0.159 120.268 120.400 0.046 0.000 2.147 206 K HA -0.201 4.113 4.320 -0.010 0.000 0.205 206 K C 2.321 178.908 176.600 -0.023 0.000 1.049 206 K CA 1.476 57.765 56.287 0.004 0.000 0.936 206 K CB -0.186 32.379 32.500 0.108 0.000 0.722 206 K HN 0.289 nan 8.250 nan 0.000 0.446 207 R N 1.317 121.817 120.500 -0.000 0.000 2.062 207 R HA -0.069 4.265 4.340 -0.010 0.000 0.229 207 R C 2.162 178.566 176.300 0.173 0.000 1.128 207 R CA 1.157 57.308 56.100 0.085 0.000 0.960 207 R CB -0.242 29.998 30.300 -0.100 0.000 0.855 207 R HN 0.073 nan 8.270 nan 0.000 0.432 208 I N 0.404 120.986 120.570 0.020 0.000 2.145 208 I HA -0.325 3.839 4.170 -0.010 0.000 0.244 208 I C 2.322 178.502 176.117 0.106 0.000 1.075 208 I CA 1.397 62.766 61.300 0.114 0.000 1.332 208 I CB -0.251 37.742 38.000 -0.012 0.000 1.033 208 I HN 0.085 nan 8.210 nan 0.000 0.410 209 V N 0.612 120.466 119.914 -0.100 0.000 2.488 209 V HA -0.237 3.878 4.120 -0.010 0.000 0.246 209 V C 2.504 178.602 176.094 0.007 0.000 1.046 209 V CA 1.738 63.973 62.300 -0.109 0.000 1.053 209 V CB -0.490 31.092 31.823 -0.401 0.000 0.679 209 V HN 0.409 nan 8.190 nan 0.000 0.458 210 K N -0.790 119.608 120.400 -0.005 0.000 2.063 210 K HA -0.222 4.092 4.320 -0.010 0.000 0.208 210 K C 2.099 178.669 176.600 -0.050 0.000 1.048 210 K CA 2.112 58.339 56.287 -0.100 0.000 0.928 210 K CB -0.291 32.102 32.500 -0.179 0.000 0.713 210 K HN 0.504 nan 8.250 nan 0.000 0.442 211 Y N 0.921 121.355 120.300 0.223 0.000 2.231 211 Y HA -0.074 4.469 4.550 -0.010 0.000 0.294 211 Y C 2.314 178.325 175.900 0.184 0.000 1.120 211 Y CA 1.636 59.891 58.100 0.258 0.000 1.141 211 Y CB -0.066 38.531 38.460 0.228 0.000 1.022 211 Y HN 0.132 nan 8.280 nan 0.000 0.523 212 K N -1.260 119.300 120.400 0.267 0.000 2.228 212 K HA -0.003 4.311 4.320 -0.010 0.000 0.202 212 K C 1.049 177.803 176.600 0.257 0.000 1.051 212 K CA 1.877 58.267 56.287 0.171 0.000 0.960 212 K CB -0.183 32.386 32.500 0.116 0.000 0.743 212 K HN 0.113 nan 8.250 nan 0.000 0.458 213 T N -0.248 114.444 114.554 0.229 0.000 3.125 213 T HA 0.257 4.601 4.350 -0.010 0.000 0.252 213 T C 1.903 176.617 174.700 0.025 0.000 0.981 213 T CA 0.279 62.484 62.100 0.175 0.000 1.069 213 T CB 0.186 69.169 68.868 0.192 0.000 1.091 213 T HN 0.293 nan 8.240 nan 0.000 0.460 214 A N 0.557 123.399 122.820 0.036 0.000 1.930 214 A HA -0.004 4.310 4.320 -0.010 0.000 0.217 214 A C 1.939 179.476 177.584 -0.080 0.000 1.175 214 A CA 1.388 53.391 52.037 -0.057 0.000 0.627 214 A CB -0.914 17.965 19.000 -0.202 0.000 0.815 214 A HN 0.512 nan 8.150 nan 0.000 0.443 215 Y N -1.030 119.287 120.300 0.029 0.000 2.163 215 Y HA -0.221 4.323 4.550 -0.010 0.000 0.288 215 Y C 2.441 178.402 175.900 0.103 0.000 1.136 215 Y CA 2.057 60.192 58.100 0.059 0.000 1.147 215 Y CB -0.780 37.717 38.460 0.061 0.000 0.987 215 Y HN 0.640 nan 8.280 nan 0.000 0.509 216 Y N -1.850 118.571 120.300 0.202 0.000 2.420 216 Y HA 0.058 4.602 4.550 -0.010 0.000 0.292 216 Y C 1.916 177.852 175.900 0.061 0.000 1.119 216 Y CA 1.186 59.370 58.100 0.141 0.000 1.229 216 Y CB -0.945 37.643 38.460 0.214 0.000 1.026 216 Y HN -0.117 nan 8.280 nan 0.000 0.554 217 T N -0.516 113.640 114.554 -0.664 0.000 2.937 217 T HA 0.011 4.355 4.350 -0.010 0.000 0.260 217 T C 0.836 175.141 174.700 -0.658 0.000 1.051 217 T CA 1.591 63.225 62.100 -0.778 0.000 1.141 217 T CB -0.252 68.073 68.868 -0.904 0.000 0.879 217 T HN 0.427 nan 8.240 nan 0.000 0.459 218 Y N -0.298 119.853 120.300 -0.249 0.000 2.576 218 Y HA 0.442 4.986 4.550 -0.010 0.000 0.282 218 Y C 1.977 177.837 175.900 -0.066 0.000 1.139 218 Y CA -0.336 57.672 58.100 -0.153 0.000 1.265 218 Y CB -0.162 38.209 38.460 -0.149 0.000 1.376 218 Y HN -0.034 nan 8.280 nan 0.000 0.511 219 L N -0.310 120.966 121.223 0.088 0.000 2.027 219 L HA -0.201 4.133 4.340 -0.010 0.000 0.206 219 L C 2.237 179.177 176.870 0.116 0.000 1.074 219 L CA 1.323 56.223 54.840 0.100 0.000 0.745 219 L CB -0.381 41.745 42.059 0.111 0.000 0.898 219 L HN 0.303 nan 8.230 nan 0.000 0.433 220 L N 0.619 121.916 121.223 0.123 0.000 2.017 220 L HA -0.096 4.238 4.340 -0.010 0.000 0.208 220 L C -0.593 176.341 176.870 0.108 0.000 1.073 220 L CA 2.042 56.966 54.840 0.140 0.000 0.745 220 L CB -1.685 40.478 42.059 0.173 0.000 0.894 220 L HN 0.071 nan 8.230 nan 0.000 0.432 221 P HA -0.158 nan 4.420 nan 0.000 0.215 221 P C 2.139 179.466 177.300 0.044 0.000 1.153 221 P CA 1.516 64.629 63.100 0.022 0.000 0.853 221 P CB -0.037 31.622 31.700 -0.069 0.000 0.788 222 L N -1.325 119.946 121.223 0.080 0.000 2.017 222 L HA -0.147 4.187 4.340 -0.010 0.000 0.208 222 L C 2.416 179.369 176.870 0.139 0.000 1.073 222 L CA 1.375 56.325 54.840 0.184 0.000 0.745 222 L CB -1.177 41.047 42.059 0.274 0.000 0.894 222 L HN -0.134 nan 8.230 nan 0.000 0.432 223 V N -0.373 119.595 119.914 0.090 0.000 2.358 223 V HA -0.284 3.830 4.120 -0.010 0.000 0.246 223 V C 2.475 178.555 176.094 -0.024 0.000 1.047 223 V CA 1.758 64.073 62.300 0.026 0.000 1.035 223 V CB -0.325 31.533 31.823 0.058 0.000 0.658 223 V HN 0.387 nan 8.190 nan 0.000 0.452 224 M N 0.006 119.608 119.600 0.004 0.000 2.213 224 M HA -0.088 4.386 4.480 -0.010 0.000 0.263 224 M C 2.226 178.462 176.300 -0.108 0.000 1.062 224 M CA 1.946 57.214 55.300 -0.053 0.000 1.105 224 M CB -0.813 31.806 32.600 0.031 0.000 1.385 224 M HN 0.496 nan 8.290 nan 0.000 0.417 225 G N 0.462 109.236 108.800 -0.045 0.000 2.402 225 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.216 225 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.216 225 G C 1.497 176.350 174.900 -0.078 0.000 1.162 225 G CA 0.427 45.503 45.100 -0.040 0.000 0.777 225 G HN 0.328 nan 8.290 nan 0.000 0.539 226 L N 0.024 121.187 121.223 -0.100 0.000 2.083 226 L HA -0.010 4.324 4.340 -0.010 0.000 0.209 226 L C 2.814 179.572 176.870 -0.187 0.000 1.083 226 L CA 0.642 55.379 54.840 -0.171 0.000 0.752 226 L CB -0.260 41.645 42.059 -0.257 0.000 0.899 226 L HN 0.210 nan 8.230 nan 0.000 0.433 227 I N -0.490 119.939 120.570 -0.236 0.000 2.163 227 I HA -0.224 3.940 4.170 -0.010 0.000 0.240 227 I C 2.449 178.252 176.117 -0.523 0.000 1.081 227 I CA 1.369 62.451 61.300 -0.363 0.000 1.353 227 I CB -0.255 37.476 38.000 -0.447 0.000 1.054 227 I HN 0.165 nan 8.210 nan 0.000 0.407 228 V N -2.957 116.629 119.914 -0.547 0.000 2.720 228 V HA -0.152 3.962 4.120 -0.010 0.000 0.256 228 V C 2.057 178.068 176.094 -0.139 0.000 1.082 228 V CA 1.859 63.897 62.300 -0.436 0.000 1.101 228 V CB -0.554 31.102 31.823 -0.279 0.000 0.693 228 V HN 0.261 nan 8.190 nan 0.000 0.479 229 S N -0.418 115.207 115.700 -0.124 0.000 2.528 229 S HA 0.091 4.556 4.470 -0.010 0.000 0.219 229 S C 0.766 175.341 174.600 -0.041 0.000 0.985 229 S CA 0.649 58.815 58.200 -0.056 0.000 0.914 229 S CB -0.413 62.753 63.200 -0.058 0.000 0.776 229 S HN 0.860 nan 8.310 nan 0.000 0.526 230 E N -0.604 119.561 120.200 -0.058 0.000 2.476 230 E HA -0.244 4.101 4.350 -0.010 0.000 0.251 230 E C 0.322 176.894 176.600 -0.046 0.000 1.130 230 E CA 0.442 56.826 56.400 -0.025 0.000 0.736 230 E CB -1.448 28.267 29.700 0.025 0.000 1.298 230 E HN 0.508 nan 8.360 nan 0.000 0.400 231 A N -0.182 122.588 122.820 -0.084 0.000 2.538 231 A HA 0.359 4.673 4.320 -0.010 0.000 0.269 231 A C 1.408 178.902 177.584 -0.150 0.000 1.231 231 A CA 0.009 51.986 52.037 -0.101 0.000 0.948 231 A CB 0.223 19.163 19.000 -0.101 0.000 1.110 231 A HN 0.265 nan 8.150 nan 0.000 0.529 232 L N 0.487 121.626 121.223 -0.140 0.000 2.017 232 L HA -0.018 4.316 4.340 -0.010 0.000 0.208 232 L C -0.880 175.912 176.870 -0.131 0.000 1.073 232 L CA 1.900 56.645 54.840 -0.158 0.000 0.745 232 L CB -0.388 41.600 42.059 -0.117 0.000 0.894 232 L HN 0.221 nan 8.230 nan 0.000 0.432 233 P HA -0.064 nan 4.420 nan 0.000 0.237 233 P C 1.233 178.492 177.300 -0.069 0.000 1.178 233 P CA 1.277 64.339 63.100 -0.064 0.000 0.766 233 P CB -0.261 31.416 31.700 -0.039 0.000 0.876 234 T N -3.720 110.779 114.554 -0.091 0.000 3.088 234 T HA 0.081 4.425 4.350 -0.010 0.000 0.259 234 T C 0.761 175.411 174.700 -0.085 0.000 1.122 234 T CA 0.066 62.120 62.100 -0.076 0.000 1.095 234 T CB -0.937 67.889 68.868 -0.070 0.000 0.930 234 T HN -0.001 nan 8.240 nan 0.000 0.508 235 V N -1.319 118.512 119.914 -0.138 0.000 2.975 235 V HA 0.547 4.661 4.120 -0.010 0.000 0.318 235 V C -0.440 175.619 176.094 -0.058 0.000 1.077 235 V CA -1.308 60.919 62.300 -0.122 0.000 1.000 235 V CB 1.586 33.213 31.823 -0.325 0.000 1.066 235 V HN 0.077 nan 8.190 nan 0.000 0.452 236 D N 2.588 122.988 120.400 -0.000 0.000 2.359 236 D HA 0.146 4.781 4.640 -0.010 0.000 0.250 236 D C 0.608 176.923 176.300 0.025 0.000 1.264 236 D CA -0.145 53.863 54.000 0.013 0.000 0.911 236 D CB 1.241 42.056 40.800 0.025 0.000 1.056 236 D HN 0.698 nan 8.370 nan 0.000 0.499 237 M N 3.329 122.932 119.600 0.005 0.000 2.394 237 M HA 0.089 4.564 4.480 -0.010 0.000 0.264 237 M C 1.771 178.088 176.300 0.029 0.000 1.073 237 M CA 1.030 56.339 55.300 0.016 0.000 1.111 237 M CB -0.348 32.254 32.600 0.003 0.000 1.401 237 M HN 0.400 nan 8.290 nan 0.000 0.448 238 G N -1.002 107.810 108.800 0.020 0.000 2.414 238 G HA2 -0.128 3.826 3.960 -0.010 0.000 0.215 238 G HA3 -0.128 3.826 3.960 -0.010 0.000 0.215 238 G C 1.414 176.318 174.900 0.006 0.000 1.188 238 G CA 1.019 46.128 45.100 0.014 0.000 0.783 238 G HN 0.358 nan 8.290 nan 0.000 0.537 239 V N 1.044 120.963 119.914 0.008 0.000 2.343 239 V HA -0.186 3.928 4.120 -0.010 0.000 0.247 239 V C 3.175 179.274 176.094 0.007 0.000 1.051 239 V CA 2.358 64.656 62.300 -0.003 0.000 1.036 239 V CB -0.964 30.860 31.823 0.002 0.000 0.654 239 V HN 0.386 nan 8.190 nan 0.000 0.451 240 T N -0.436 114.157 114.554 0.064 0.000 2.720 240 T HA -0.230 4.115 4.350 -0.010 0.000 0.268 240 T C 1.823 176.552 174.700 0.047 0.000 1.037 240 T CA 1.826 63.997 62.100 0.119 0.000 1.144 240 T CB -0.243 68.764 68.868 0.232 0.000 0.864 240 T HN 0.592 nan 8.240 nan 0.000 0.444 241 E N 0.676 120.890 120.200 0.023 0.000 2.072 241 E HA -0.122 4.222 4.350 -0.010 0.000 0.191 241 E C 2.406 178.958 176.600 -0.079 0.000 0.985 241 E CA 0.830 57.217 56.400 -0.022 0.000 0.801 241 E CB -0.077 29.627 29.700 0.006 0.000 0.750 241 E HN 0.559 nan 8.360 nan 0.000 0.452 242 E N 0.611 120.771 120.200 -0.067 0.000 2.070 242 E HA -0.232 4.112 4.350 -0.010 0.000 0.197 242 E C 2.201 178.717 176.600 -0.140 0.000 1.004 242 E CA 0.991 57.333 56.400 -0.097 0.000 0.805 242 E CB -0.101 29.549 29.700 -0.083 0.000 0.744 242 E HN 0.212 nan 8.360 nan 0.000 0.451 243 L N 0.280 121.421 121.223 -0.137 0.000 2.017 243 L HA -0.210 4.124 4.340 -0.010 0.000 0.208 243 L C 2.546 179.301 176.870 -0.192 0.000 1.073 243 L CA 1.237 55.963 54.840 -0.191 0.000 0.745 243 L CB -0.399 41.558 42.059 -0.169 0.000 0.894 243 L HN 0.140 nan 8.230 nan 0.000 0.432 244 A N -0.667 122.078 122.820 -0.125 0.000 1.902 244 A HA -0.227 4.087 4.320 -0.010 0.000 0.217 244 A C 2.279 179.733 177.584 -0.215 0.000 1.181 244 A CA 1.685 53.660 52.037 -0.104 0.000 0.623 244 A CB -0.389 18.583 19.000 -0.046 0.000 0.818 244 A HN 0.289 nan 8.150 nan 0.000 0.443 245 M N -1.207 118.249 119.600 -0.241 0.000 2.175 245 M HA -0.054 4.420 4.480 -0.010 0.000 0.264 245 M C 2.120 178.305 176.300 -0.191 0.000 1.063 245 M CA 1.153 56.298 55.300 -0.258 0.000 1.119 245 M CB -1.374 31.081 32.600 -0.241 0.000 1.377 245 M HN 0.450 nan 8.290 nan 0.000 0.415 246 L N 0.319 121.424 121.223 -0.197 0.000 2.044 246 L HA -0.049 4.285 4.340 -0.010 0.000 0.205 246 L C 2.257 179.017 176.870 -0.183 0.000 1.075 246 L CA 1.687 56.420 54.840 -0.179 0.000 0.747 246 L CB -0.636 41.275 42.059 -0.248 0.000 0.903 246 L HN 0.209 nan 8.230 nan 0.000 0.435 247 M N -0.984 118.426 119.600 -0.316 0.000 2.117 247 M HA -0.128 4.346 4.480 -0.010 0.000 0.262 247 M C 2.130 178.112 176.300 -0.530 0.000 1.065 247 M CA 1.740 56.813 55.300 -0.377 0.000 1.114 247 M CB -1.104 31.137 32.600 -0.597 0.000 1.361 247 M HN 0.466 nan 8.290 nan 0.000 0.408 248 G N -0.117 108.328 108.800 -0.592 0.000 2.402 248 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.216 248 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.216 248 G C 1.347 176.267 174.900 0.033 0.000 1.162 248 G CA 0.944 45.884 45.100 -0.266 0.000 0.777 248 G HN 0.560 nan 8.290 nan 0.000 0.539 249 E N -0.629 119.593 120.200 0.036 0.000 2.051 249 E HA -0.215 4.129 4.350 -0.010 0.000 0.192 249 E C 2.099 178.874 176.600 0.292 0.000 0.991 249 E CA 0.961 57.454 56.400 0.154 0.000 0.799 249 E CB -0.346 29.455 29.700 0.168 0.000 0.748 249 E HN 0.478 nan 8.360 nan 0.000 0.449 250 Y N 0.345 120.758 120.300 0.188 0.000 2.181 250 Y HA -0.251 4.293 4.550 -0.010 0.000 0.288 250 Y C 1.922 177.972 175.900 0.249 0.000 1.146 250 Y CA 1.909 60.170 58.100 0.268 0.000 1.164 250 Y CB -0.670 37.904 38.460 0.190 0.000 0.982 250 Y HN 0.189 nan 8.280 nan 0.000 0.515 251 F N 0.958 120.910 119.950 0.003 0.000 2.126 251 F HA -0.257 4.265 4.527 -0.008 0.000 0.299 251 F C 2.400 178.191 175.800 -0.016 0.000 1.096 251 F CA 2.262 60.245 58.000 -0.029 0.000 1.255 251 F CB -0.419 38.694 39.000 0.189 0.000 0.997 251 F HN 0.185 nan 8.300 nan 0.000 0.479 252 Q N 0.131 120.052 119.800 0.201 0.000 2.187 252 Q HA -0.053 4.281 4.340 -0.010 0.000 0.199 252 Q C 2.025 178.082 176.000 0.096 0.000 0.957 252 Q CA 1.520 57.412 55.803 0.149 0.000 0.857 252 Q CB -0.470 28.398 28.738 0.217 0.000 0.929 252 Q HN 0.354 nan 8.270 nan 0.000 0.453 253 V N 0.709 120.668 119.914 0.076 0.000 2.295 253 V HA -0.319 3.795 4.120 -0.010 0.000 0.246 253 V C 2.209 178.198 176.094 -0.176 0.000 1.049 253 V CA 2.191 64.451 62.300 -0.067 0.000 1.024 253 V CB -0.592 31.020 31.823 -0.352 0.000 0.648 253 V HN 0.460 nan 8.190 nan 0.000 0.447 254 Q N -0.418 119.223 119.800 -0.264 0.000 2.077 254 Q HA -0.319 4.015 4.340 -0.010 0.000 0.206 254 Q C 2.116 177.938 176.000 -0.296 0.000 0.989 254 Q CA 2.283 57.879 55.803 -0.346 0.000 0.853 254 Q CB -0.345 28.099 28.738 -0.489 0.000 0.907 254 Q HN 0.705 nan 8.270 nan 0.000 0.418 255 D N 0.357 120.573 120.400 -0.306 0.000 2.104 255 D HA -0.181 4.454 4.640 -0.010 0.000 0.194 255 D C 1.296 177.557 176.300 -0.064 0.000 0.994 255 D CA 1.439 55.316 54.000 -0.204 0.000 0.830 255 D CB -0.015 40.685 40.800 -0.167 0.000 0.959 255 D HN 0.143 nan 8.370 nan 0.000 0.452 256 D N -0.537 119.865 120.400 0.004 0.000 2.117 256 D HA -0.114 4.520 4.640 -0.010 0.000 0.197 256 D C 2.268 178.599 176.300 0.051 0.000 0.987 256 D CA 0.574 54.621 54.000 0.078 0.000 0.829 256 D CB -0.438 40.466 40.800 0.174 0.000 0.961 256 D HN 0.149 nan 8.370 nan 0.000 0.460 257 V N 0.822 120.730 119.914 -0.010 0.000 2.343 257 V HA -0.227 3.887 4.120 -0.010 0.000 0.247 257 V C 2.459 178.581 176.094 0.046 0.000 1.051 257 V CA 1.337 63.644 62.300 0.011 0.000 1.036 257 V CB -0.344 31.313 31.823 -0.278 0.000 0.654 257 V HN 0.218 nan 8.190 nan 0.000 0.451 258 M N -0.523 119.045 119.600 -0.053 0.000 2.213 258 M HA -0.197 4.277 4.480 -0.010 0.000 0.263 258 M C 1.987 178.279 176.300 -0.013 0.000 1.062 258 M CA 2.076 57.355 55.300 -0.034 0.000 1.105 258 M CB -0.595 31.953 32.600 -0.086 0.000 1.385 258 M HN 0.367 nan 8.290 nan 0.000 0.417 259 D N -0.353 120.038 120.400 -0.014 0.000 2.133 259 D HA -0.209 4.425 4.640 -0.010 0.000 0.195 259 D C 2.044 178.310 176.300 -0.056 0.000 0.997 259 D CA 1.329 55.321 54.000 -0.013 0.000 0.840 259 D CB 0.086 40.898 40.800 0.019 0.000 0.947 259 D HN 0.403 nan 8.370 nan 0.000 0.452 260 C N -1.339 117.899 119.300 -0.104 0.000 2.519 260 C HA 0.136 4.590 4.460 -0.010 0.000 0.281 260 C C 1.989 176.692 174.990 -0.479 0.000 1.331 260 C CA 0.107 58.920 59.018 -0.342 0.000 1.725 260 C CB -1.223 26.216 27.740 -0.502 0.000 2.079 260 C HN 0.337 nan 8.230 nan 0.000 0.496 261 F N 0.257 120.210 119.950 0.005 0.000 2.717 261 F HA 0.260 4.779 4.527 -0.013 0.000 0.297 261 F C 1.209 176.992 175.800 -0.029 0.000 1.113 261 F CA 0.284 58.277 58.000 -0.011 0.000 1.319 261 F CB -0.438 38.548 39.000 -0.024 0.000 1.097 261 F HN -0.080 nan 8.300 nan 0.000 0.595 262 T N 4.335 118.944 114.554 0.091 0.000 2.749 262 T HA 0.227 4.571 4.350 -0.010 0.000 0.295 262 T C -2.363 172.347 174.700 0.016 0.000 0.936 262 T CA -1.373 60.751 62.100 0.039 0.000 1.060 262 T CB 0.849 69.719 68.868 0.003 0.000 0.904 262 T HN -0.203 nan 8.240 nan 0.000 0.500 263 P HA 0.085 nan 4.420 nan 0.000 0.262 263 P C -2.140 175.159 177.300 -0.001 0.000 1.182 263 P CA -1.203 61.900 63.100 0.006 0.000 0.761 263 P CB 0.272 31.976 31.700 0.007 0.000 0.795 264 P HA -0.185 nan 4.420 nan 0.000 0.217 264 P C 1.209 178.508 177.300 -0.002 0.000 1.148 264 P CA 1.505 64.602 63.100 -0.004 0.000 0.828 264 P CB 0.040 31.736 31.700 -0.006 0.000 0.783 265 E N -0.858 119.341 120.200 -0.002 0.000 2.160 265 E HA -0.174 4.170 4.350 -0.010 0.000 0.195 265 E C 2.126 178.725 176.600 -0.001 0.000 0.991 265 E CA 1.055 57.454 56.400 -0.001 0.000 0.810 265 E CB -0.521 29.178 29.700 -0.002 0.000 0.742 265 E HN 0.171 nan 8.360 nan 0.000 0.466 266 R N -0.522 119.977 120.500 -0.003 0.000 2.093 266 R HA 0.054 4.388 4.340 -0.010 0.000 0.224 266 R C 1.761 178.057 176.300 -0.007 0.000 1.101 266 R CA 0.521 56.618 56.100 -0.006 0.000 0.979 266 R CB 0.002 30.298 30.300 -0.008 0.000 0.877 266 R HN 0.128 nan 8.270 nan 0.000 0.441 267 L N -1.245 119.974 121.223 -0.006 0.000 2.307 267 L HA 0.269 4.603 4.340 -0.010 0.000 0.211 267 L C 1.256 178.129 176.870 0.004 0.000 1.099 267 L CA 1.558 56.395 54.840 -0.006 0.000 0.816 267 L CB 0.527 42.581 42.059 -0.009 0.000 0.952 267 L HN 0.449 nan 8.230 nan 0.000 0.455 268 G N -0.589 108.215 108.800 0.007 0.000 2.195 268 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.246 268 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.246 268 G C 0.378 175.292 174.900 0.023 0.000 0.984 268 G CA 0.457 45.566 45.100 0.015 0.000 0.633 268 G HN 0.480 nan 8.290 nan 0.000 0.525 269 K N -0.546 119.866 120.400 0.022 0.000 2.477 269 K HA 0.791 5.105 4.320 -0.010 0.000 0.255 269 K C -0.856 175.755 176.600 0.017 0.000 0.952 269 K CA -1.050 55.255 56.287 0.029 0.000 0.826 269 K CB 2.756 35.284 32.500 0.045 0.000 1.331 269 K HN 0.180 nan 8.250 nan 0.000 0.437 270 V N 1.405 121.330 119.914 0.018 0.000 2.439 270 V HA 0.366 4.480 4.120 -0.010 0.000 0.282 270 V C 0.650 176.750 176.094 0.009 0.000 1.039 270 V CA -0.404 61.900 62.300 0.006 0.000 0.913 270 V CB 1.374 33.197 31.823 -0.000 0.000 0.983 270 V HN 0.914 nan 8.190 nan 0.000 0.460 271 G N 2.221 111.018 108.800 -0.006 0.000 2.406 271 G HA2 0.417 4.371 3.960 -0.010 0.000 0.251 271 G HA3 0.417 4.371 3.960 -0.010 0.000 0.251 271 G C 0.712 175.605 174.900 -0.010 0.000 1.271 271 G CA 0.460 45.556 45.100 -0.006 0.000 0.859 271 G HN 0.919 nan 8.290 nan 0.000 0.540 272 T N -1.454 113.103 114.554 0.006 0.000 3.043 272 T HA 0.134 4.478 4.350 -0.010 0.000 0.272 272 T C 0.978 175.671 174.700 -0.013 0.000 0.990 272 T CA 0.123 62.220 62.100 -0.004 0.000 0.897 272 T CB 0.444 69.325 68.868 0.022 0.000 1.111 272 T HN 0.285 nan 8.240 nan 0.000 0.529 273 D N 2.103 122.512 120.400 0.015 0.000 2.097 273 D HA 0.016 4.650 4.640 -0.010 0.000 0.195 273 D C 1.895 178.182 176.300 -0.021 0.000 0.989 273 D CA 0.923 54.956 54.000 0.055 0.000 0.827 273 D CB -0.187 40.690 40.800 0.128 0.000 0.966 273 D HN 0.407 nan 8.370 nan 0.000 0.456 274 I N 0.759 121.281 120.570 -0.079 0.000 2.099 274 I HA -0.346 3.818 4.170 -0.010 0.000 0.239 274 I C 2.423 178.230 176.117 -0.516 0.000 1.066 274 I CA 1.347 62.440 61.300 -0.345 0.000 1.324 274 I CB -0.252 37.621 38.000 -0.211 0.000 1.037 274 I HN -0.077 nan 8.210 nan 0.000 0.401 275 Q N 0.518 120.153 119.800 -0.275 0.000 2.112 275 Q HA -0.238 4.096 4.340 -0.010 0.000 0.206 275 Q C 1.599 177.488 176.000 -0.185 0.000 0.987 275 Q CA 1.718 57.393 55.803 -0.213 0.000 0.858 275 Q CB -0.328 28.339 28.738 -0.117 0.000 0.905 275 Q HN 0.449 nan 8.270 nan 0.000 0.420 276 D N -0.847 119.474 120.400 -0.130 0.000 2.349 276 D HA 0.188 4.822 4.640 -0.010 0.000 0.224 276 D C 0.010 176.280 176.300 -0.050 0.000 1.029 276 D CA 0.803 54.769 54.000 -0.057 0.000 0.879 276 D CB 0.011 40.816 40.800 0.008 0.000 0.906 276 D HN 0.263 nan 8.370 nan 0.000 0.528 277 A N 0.469 123.182 122.820 -0.179 0.000 2.791 277 A HA -0.234 4.080 4.320 -0.010 0.000 0.292 277 A C 0.267 178.135 177.584 0.472 0.000 1.487 277 A CA 0.475 52.520 52.037 0.012 0.000 0.760 277 A CB -1.669 17.401 19.000 0.117 0.000 1.031 277 A HN 0.016 nan 8.150 nan 0.000 0.503 278 K N -0.493 120.115 120.400 0.345 0.000 2.382 278 K HA 0.182 4.496 4.320 -0.010 0.000 0.275 278 K C 0.668 177.465 176.600 0.329 0.000 1.009 278 K CA -0.063 56.410 56.287 0.311 0.000 0.970 278 K CB 0.697 33.323 32.500 0.210 0.000 0.934 278 K HN 0.790 nan 8.250 nan 0.000 0.479 279 C N 4.614 123.859 119.300 -0.091 0.000 3.031 279 C HA 0.067 4.521 4.460 -0.010 0.000 0.489 279 C C 0.964 175.946 174.990 -0.013 0.000 1.020 279 C CA -0.337 58.320 59.018 -0.602 0.000 1.104 279 C CB -2.482 24.819 27.740 -0.732 0.000 1.470 279 C HN 0.688 nan 8.230 nan 0.000 0.583 280 S N 2.801 118.553 115.700 0.087 0.000 2.655 280 S HA 0.238 4.702 4.470 -0.010 0.000 0.265 280 S C 0.626 175.074 174.600 -0.253 0.000 1.240 280 S CA -0.554 57.736 58.200 0.149 0.000 0.986 280 S CB 0.395 63.705 63.200 0.184 0.000 0.985 280 S HN 0.871 nan 8.310 nan 0.000 0.562 281 W N 0.957 121.863 121.300 -0.657 0.000 2.358 281 W HA -0.041 4.612 4.660 -0.011 0.000 0.303 281 W C 1.714 177.924 176.519 -0.515 0.000 1.208 281 W CA 1.240 58.003 57.345 -0.971 0.000 1.274 281 W CB -0.595 28.466 29.460 -0.665 0.000 1.138 281 W HN 0.667 nan 8.180 nan 0.000 0.515 282 L N 0.407 121.483 121.223 -0.244 0.000 2.012 282 L HA -0.239 4.095 4.340 -0.010 0.000 0.210 282 L C 2.734 179.214 176.870 -0.650 0.000 1.073 282 L CA 1.601 56.099 54.840 -0.571 0.000 0.748 282 L CB -1.530 40.124 42.059 -0.675 0.000 0.891 282 L HN 0.092 nan 8.230 nan 0.000 0.431 283 A N 0.145 122.790 122.820 -0.291 0.000 1.877 283 A HA -0.169 4.145 4.320 -0.010 0.000 0.216 283 A C 2.344 179.831 177.584 -0.163 0.000 1.186 283 A CA 2.079 54.080 52.037 -0.060 0.000 0.620 283 A CB -0.976 18.184 19.000 0.266 0.000 0.822 283 A HN 0.328 nan 8.150 nan 0.000 0.443 284 V N -2.666 117.084 119.914 -0.274 0.000 2.427 284 V HA -0.157 3.957 4.120 -0.010 0.000 0.248 284 V C 2.174 178.035 176.094 -0.389 0.000 1.051 284 V CA 2.641 64.780 62.300 -0.269 0.000 1.048 284 V CB -1.794 29.849 31.823 -0.301 0.000 0.666 284 V HN 0.422 nan 8.190 nan 0.000 0.456 285 T N 0.384 114.553 114.554 -0.642 0.000 2.857 285 T HA -0.014 4.330 4.350 -0.010 0.000 0.266 285 T C 1.530 175.979 174.700 -0.419 0.000 1.048 285 T CA 1.759 63.453 62.100 -0.678 0.000 1.139 285 T CB -0.453 67.657 68.868 -1.263 0.000 0.874 285 T HN 0.555 nan 8.240 nan 0.000 0.455 286 F N 2.218 121.872 119.950 -0.494 0.000 2.046 286 F HA -0.059 4.463 4.527 -0.008 0.000 0.297 286 F C 1.864 177.462 175.800 -0.336 0.000 1.123 286 F CA 1.297 59.097 58.000 -0.332 0.000 1.199 286 F CB -0.581 38.288 39.000 -0.219 0.000 0.972 286 F HN 0.008 nan 8.300 nan 0.000 0.474 287 L N 0.078 121.054 121.223 -0.411 0.000 2.131 287 L HA -0.172 4.162 4.340 -0.010 0.000 0.210 287 L C 2.733 179.377 176.870 -0.377 0.000 1.092 287 L CA 1.010 55.557 54.840 -0.488 0.000 0.759 287 L CB -1.202 40.638 42.059 -0.366 0.000 0.903 287 L HN 0.299 nan 8.230 nan 0.000 0.435 288 A N 1.027 123.664 122.820 -0.305 0.000 1.969 288 A HA -0.187 4.127 4.320 -0.010 0.000 0.218 288 A C 2.276 179.719 177.584 -0.236 0.000 1.169 288 A CA 1.849 53.749 52.037 -0.228 0.000 0.635 288 A CB -0.264 18.618 19.000 -0.197 0.000 0.810 288 A HN 0.560 nan 8.150 nan 0.000 0.445 289 K N -1.343 118.876 120.400 -0.302 0.000 2.355 289 K HA 0.542 4.856 4.320 -0.010 0.000 0.198 289 K C 0.619 177.020 176.600 -0.331 0.000 1.039 289 K CA 0.434 56.564 56.287 -0.262 0.000 1.075 289 K CB 0.040 32.412 32.500 -0.214 0.000 0.870 289 K HN 0.229 nan 8.250 nan 0.000 0.540 290 A N 2.163 124.665 122.820 -0.529 0.000 2.407 290 A HA 0.294 4.609 4.320 -0.010 0.000 0.248 290 A C 0.424 177.800 177.584 -0.347 0.000 1.082 290 A CA -0.188 51.471 52.037 -0.629 0.000 0.785 290 A CB 0.363 18.613 19.000 -1.250 0.000 1.020 290 A HN 0.509 nan 8.150 nan 0.000 0.489 291 S N 1.473 117.028 115.700 -0.241 0.000 2.608 291 S HA 0.192 4.656 4.470 -0.010 0.000 0.261 291 S C 1.125 175.651 174.600 -0.124 0.000 1.314 291 S CA 0.182 58.298 58.200 -0.141 0.000 0.992 291 S CB 0.839 63.988 63.200 -0.084 0.000 0.935 291 S HN 0.673 nan 8.310 nan 0.000 0.564 292 S N 0.908 116.562 115.700 -0.077 0.000 2.382 292 S HA -0.033 4.431 4.470 -0.010 0.000 0.228 292 S C 2.218 176.806 174.600 -0.020 0.000 1.027 292 S CA 1.023 59.193 58.200 -0.050 0.000 0.991 292 S CB -1.028 62.153 63.200 -0.033 0.000 0.823 292 S HN 0.868 nan 8.310 nan 0.000 0.469 293 A N 1.333 124.146 122.820 -0.012 0.000 1.873 293 A HA -0.159 4.155 4.320 -0.010 0.000 0.215 293 A C 2.085 179.697 177.584 0.046 0.000 1.186 293 A CA 1.364 53.410 52.037 0.015 0.000 0.616 293 A CB -0.622 18.386 19.000 0.012 0.000 0.823 293 A HN 0.514 nan 8.150 nan 0.000 0.442 294 Q N -0.575 119.252 119.800 0.046 0.000 2.124 294 Q HA -0.103 4.231 4.340 -0.010 0.000 0.202 294 Q C 2.095 178.236 176.000 0.234 0.000 0.977 294 Q CA 1.570 57.465 55.803 0.155 0.000 0.850 294 Q CB -0.291 28.515 28.738 0.112 0.000 0.901 294 Q HN 0.487 nan 8.270 nan 0.000 0.429 295 V N 0.735 120.682 119.914 0.056 0.000 2.427 295 V HA -0.270 3.844 4.120 -0.010 0.000 0.248 295 V C 2.210 178.381 176.094 0.128 0.000 1.051 295 V CA 1.692 64.027 62.300 0.059 0.000 1.048 295 V CB -0.916 30.856 31.823 -0.085 0.000 0.666 295 V HN 0.401 nan 8.190 nan 0.000 0.456 296 A N -0.542 122.329 122.820 0.086 0.000 1.865 296 A HA -0.271 4.043 4.320 -0.010 0.000 0.217 296 A C 2.220 179.860 177.584 0.093 0.000 1.191 296 A CA 2.017 54.103 52.037 0.081 0.000 0.623 296 A CB -0.554 18.476 19.000 0.050 0.000 0.826 296 A HN 0.574 nan 8.150 nan 0.000 0.444 297 E N -1.383 118.877 120.200 0.099 0.000 2.049 297 E HA -0.232 4.112 4.350 -0.010 0.000 0.198 297 E C 1.816 178.456 176.600 0.065 0.000 1.007 297 E CA 1.533 57.977 56.400 0.074 0.000 0.809 297 E CB -0.321 29.425 29.700 0.078 0.000 0.749 297 E HN 0.683 nan 8.360 nan 0.000 0.450 298 F N 1.892 121.811 119.950 -0.053 0.000 2.065 298 F HA -0.267 4.254 4.527 -0.010 0.000 0.298 298 F C 2.183 177.889 175.800 -0.156 0.000 1.112 298 F CA 1.771 59.669 58.000 -0.169 0.000 1.212 298 F CB 0.012 38.916 39.000 -0.159 0.000 0.975 298 F HN -0.158 nan 8.300 nan 0.000 0.476 299 K N -0.025 120.441 120.400 0.109 0.000 2.103 299 K HA -0.136 4.178 4.320 -0.010 0.000 0.207 299 K C 2.063 178.685 176.600 0.037 0.000 1.048 299 K CA 1.192 57.530 56.287 0.084 0.000 0.930 299 K CB -0.460 32.152 32.500 0.186 0.000 0.716 299 K HN 0.389 nan 8.250 nan 0.000 0.444 300 A N 0.806 123.631 122.820 0.008 0.000 2.208 300 A HA -0.004 4.310 4.320 -0.010 0.000 0.209 300 A C 1.306 178.859 177.584 -0.052 0.000 1.161 300 A CA 0.759 52.793 52.037 -0.006 0.000 0.782 300 A CB 0.015 19.017 19.000 0.003 0.000 0.816 300 A HN 0.241 nan 8.150 nan 0.000 0.477 301 N N -2.318 116.313 118.700 -0.115 0.000 2.239 301 N HA 0.088 4.822 4.740 -0.010 0.000 0.208 301 N C -0.723 174.662 175.510 -0.209 0.000 1.200 301 N CA -0.044 52.912 53.050 -0.155 0.000 0.895 301 N CB 0.413 38.799 38.487 -0.168 0.000 1.085 301 N HN 0.453 nan 8.380 nan 0.000 0.500 302 Y N 1.576 121.596 120.300 -0.468 0.000 2.309 302 Y HA 0.376 4.918 4.550 -0.014 0.000 0.327 302 Y C 1.295 177.072 175.900 -0.206 0.000 1.172 302 Y CA 0.718 58.504 58.100 -0.523 0.000 1.280 302 Y CB 0.810 38.625 38.460 -1.074 0.000 1.234 302 Y HN 0.319 nan 8.280 nan 0.000 0.512 303 G N 2.943 111.408 108.800 -0.559 0.000 2.212 303 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.255 303 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.255 303 G C -0.297 174.487 174.900 -0.193 0.000 1.062 303 G CA 0.348 45.250 45.100 -0.331 0.000 0.815 303 G HN 0.884 nan 8.290 nan 0.000 0.497 304 S N -1.561 114.016 115.700 -0.205 0.000 2.536 304 S HA 0.716 5.180 4.470 -0.010 0.000 0.287 304 S C 1.470 175.994 174.600 -0.127 0.000 1.101 304 S CA 0.562 58.683 58.200 -0.131 0.000 0.950 304 S CB 1.487 64.622 63.200 -0.109 0.000 1.056 304 S HN 1.321 nan 8.310 nan 0.000 0.481 305 G N 1.653 110.401 108.800 -0.088 0.000 2.448 305 G HA2 -0.030 3.925 3.960 -0.010 0.000 0.218 305 G HA3 -0.030 3.925 3.960 -0.010 0.000 0.218 305 G C 0.448 175.305 174.900 -0.073 0.000 1.135 305 G CA 0.231 45.286 45.100 -0.074 0.000 0.784 305 G HN 0.781 nan 8.290 nan 0.000 0.543 306 D N 0.828 121.186 120.400 -0.071 0.000 2.502 306 D HA 0.045 4.679 4.640 -0.010 0.000 0.249 306 D C 1.548 177.803 176.300 -0.075 0.000 1.188 306 D CA 0.141 54.102 54.000 -0.065 0.000 0.890 306 D CB 0.794 41.557 40.800 -0.060 0.000 1.140 306 D HN 0.054 nan 8.370 nan 0.000 0.505 307 S N 3.446 119.107 115.700 -0.064 0.000 2.400 307 S HA -0.262 4.202 4.470 -0.010 0.000 0.232 307 S C 1.633 176.190 174.600 -0.072 0.000 1.025 307 S CA 1.631 59.791 58.200 -0.067 0.000 0.993 307 S CB -0.136 63.032 63.200 -0.053 0.000 0.808 307 S HN 0.802 nan 8.310 nan 0.000 0.478 308 E N 1.580 121.742 120.200 -0.064 0.000 2.107 308 E HA -0.072 4.272 4.350 -0.010 0.000 0.191 308 E C 1.812 178.363 176.600 -0.081 0.000 0.982 308 E CA 0.828 57.190 56.400 -0.063 0.000 0.809 308 E CB -0.234 29.437 29.700 -0.049 0.000 0.756 308 E HN 0.338 nan 8.360 nan 0.000 0.459 309 K N 0.862 121.208 120.400 -0.090 0.000 2.057 309 K HA -0.096 4.218 4.320 -0.010 0.000 0.207 309 K C 2.253 178.763 176.600 -0.151 0.000 1.049 309 K CA 1.493 57.712 56.287 -0.114 0.000 0.931 309 K CB -0.165 32.268 32.500 -0.112 0.000 0.714 309 K HN 0.023 nan 8.250 nan 0.000 0.440 310 V N 1.473 121.298 119.914 -0.149 0.000 2.343 310 V HA -0.266 3.848 4.120 -0.010 0.000 0.247 310 V C 2.359 178.347 176.094 -0.175 0.000 1.051 310 V CA 2.077 64.273 62.300 -0.173 0.000 1.036 310 V CB -0.668 31.067 31.823 -0.146 0.000 0.654 310 V HN 0.372 nan 8.190 nan 0.000 0.451 311 A N -0.597 122.144 122.820 -0.133 0.000 1.969 311 A HA -0.197 4.117 4.320 -0.010 0.000 0.218 311 A C 2.379 179.890 177.584 -0.123 0.000 1.169 311 A CA 2.310 54.279 52.037 -0.113 0.000 0.635 311 A CB -0.804 18.151 19.000 -0.075 0.000 0.810 311 A HN 0.506 nan 8.150 nan 0.000 0.445 312 T N -0.362 114.113 114.554 -0.131 0.000 2.777 312 T HA -0.098 4.246 4.350 -0.010 0.000 0.266 312 T C 1.901 176.476 174.700 -0.209 0.000 1.040 312 T CA 1.511 63.532 62.100 -0.132 0.000 1.141 312 T CB -0.377 68.426 68.868 -0.109 0.000 0.868 312 T HN 0.166 nan 8.240 nan 0.000 0.444 313 V N 1.378 121.113 119.914 -0.299 0.000 2.287 313 V HA -0.199 3.915 4.120 -0.010 0.000 0.248 313 V C 2.598 178.283 176.094 -0.682 0.000 1.053 313 V CA 1.868 63.855 62.300 -0.522 0.000 1.027 313 V CB -0.588 30.939 31.823 -0.494 0.000 0.646 313 V HN 0.316 nan 8.190 nan 0.000 0.447 314 R N -0.260 119.976 120.500 -0.441 0.000 2.103 314 R HA -0.189 4.145 4.340 -0.010 0.000 0.242 314 R C 2.605 178.885 176.300 -0.033 0.000 1.142 314 R CA 1.721 57.661 56.100 -0.266 0.000 0.960 314 R CB -0.332 29.842 30.300 -0.210 0.000 0.858 314 R HN 0.331 nan 8.270 nan 0.000 0.439 315 R N 0.415 120.877 120.500 -0.064 0.000 2.083 315 R HA -0.161 4.173 4.340 -0.010 0.000 0.237 315 R C 2.285 178.598 176.300 0.021 0.000 1.137 315 R CA 1.837 57.941 56.100 0.005 0.000 0.951 315 R CB -0.473 29.813 30.300 -0.023 0.000 0.851 315 R HN 0.303 nan 8.270 nan 0.000 0.434 316 L N -0.320 120.850 121.223 -0.088 0.000 2.042 316 L HA -0.249 4.085 4.340 -0.010 0.000 0.210 316 L C 2.499 179.431 176.870 0.104 0.000 1.076 316 L CA 1.334 56.141 54.840 -0.056 0.000 0.749 316 L CB -0.706 41.165 42.059 -0.313 0.000 0.893 316 L HN 0.201 nan 8.230 nan 0.000 0.432 317 Y N 0.893 121.171 120.300 -0.036 0.000 2.128 317 Y HA -0.278 4.271 4.550 -0.002 0.000 0.284 317 Y C 2.678 178.689 175.900 0.185 0.000 1.154 317 Y CA 1.457 59.629 58.100 0.121 0.000 1.149 317 Y CB -0.964 37.654 38.460 0.263 0.000 0.976 317 Y HN 0.460 nan 8.280 nan 0.000 0.505 318 E N -0.387 120.021 120.200 0.346 0.000 2.358 318 E HA -0.102 4.242 4.350 -0.010 0.000 0.195 318 E C 1.528 178.205 176.600 0.130 0.000 1.010 318 E CA 0.959 57.463 56.400 0.174 0.000 0.856 318 E CB -0.292 29.491 29.700 0.139 0.000 0.795 318 E HN 0.504 nan 8.360 nan 0.000 0.504 319 E N 0.833 121.125 120.200 0.155 0.000 2.158 319 E HA 0.013 4.357 4.350 -0.010 0.000 0.191 319 E C 1.649 178.329 176.600 0.135 0.000 0.982 319 E CA 0.702 57.177 56.400 0.125 0.000 0.823 319 E CB 0.098 29.872 29.700 0.122 0.000 0.766 319 E HN 0.379 nan 8.360 nan 0.000 0.468 320 A N 1.378 124.321 122.820 0.204 0.000 2.276 320 A HA -0.020 4.294 4.320 -0.010 0.000 0.212 320 A C 0.177 177.824 177.584 0.104 0.000 1.230 320 A CA 0.321 52.458 52.037 0.166 0.000 0.844 320 A CB -0.089 19.081 19.000 0.283 0.000 0.860 320 A HN 0.221 nan 8.150 nan 0.000 0.486 321 D N -1.060 119.397 120.400 0.096 0.000 2.737 321 D HA -0.152 4.482 4.640 -0.010 0.000 0.238 321 D C 0.542 176.888 176.300 0.077 0.000 1.157 321 D CA 0.380 54.420 54.000 0.067 0.000 0.694 321 D CB -1.288 39.540 40.800 0.047 0.000 1.021 321 D HN 0.271 nan 8.370 nan 0.000 0.420 322 L N 0.546 121.824 121.223 0.091 0.000 2.156 322 L HA -0.147 4.187 4.340 -0.010 0.000 0.208 322 L C 2.583 179.564 176.870 0.185 0.000 1.095 322 L CA 2.133 57.040 54.840 0.112 0.000 0.770 322 L CB -0.820 41.293 42.059 0.091 0.000 0.914 322 L HN 0.623 nan 8.230 nan 0.000 0.439 323 Q N -0.563 119.283 119.800 0.077 0.000 2.226 323 Q HA -0.110 4.224 4.340 -0.010 0.000 0.204 323 Q C 1.979 178.074 176.000 0.158 0.000 0.975 323 Q CA 1.661 57.520 55.803 0.093 0.000 0.866 323 Q CB -0.565 28.154 28.738 -0.033 0.000 0.915 323 Q HN 0.323 nan 8.270 nan 0.000 0.440 324 G N 1.350 110.222 108.800 0.120 0.000 2.433 324 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.216 324 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.216 324 G C 1.051 176.046 174.900 0.159 0.000 1.186 324 G CA 0.981 46.147 45.100 0.110 0.000 0.779 324 G HN 0.371 nan 8.290 nan 0.000 0.543 325 D N -0.586 119.940 120.400 0.210 0.000 2.144 325 D HA -0.113 4.521 4.640 -0.010 0.000 0.199 325 D C 1.934 178.504 176.300 0.450 0.000 0.984 325 D CA 0.821 54.997 54.000 0.293 0.000 0.834 325 D CB -0.234 40.716 40.800 0.249 0.000 0.955 325 D HN 0.424 nan 8.370 nan 0.000 0.465 326 Y N 1.565 122.081 120.300 0.360 0.000 2.220 326 Y HA -0.157 4.388 4.550 -0.009 0.000 0.291 326 Y C 2.204 178.189 175.900 0.141 0.000 1.129 326 Y CA 0.893 59.098 58.100 0.174 0.000 1.161 326 Y CB -0.255 38.216 38.460 0.017 0.000 0.997 326 Y HN -0.245 nan 8.280 nan 0.000 0.522 327 V N 0.521 120.472 119.914 0.062 0.000 2.343 327 V HA -0.336 3.778 4.120 -0.010 0.000 0.247 327 V C 2.634 178.701 176.094 -0.044 0.000 1.051 327 V CA 1.923 64.205 62.300 -0.031 0.000 1.036 327 V CB -1.468 30.387 31.823 0.053 0.000 0.654 327 V HN 0.571 nan 8.190 nan 0.000 0.451 328 A N -1.215 121.628 122.820 0.038 0.000 1.968 328 A HA -0.218 4.096 4.320 -0.010 0.000 0.217 328 A C 2.128 179.743 177.584 0.051 0.000 1.169 328 A CA 1.742 53.808 52.037 0.048 0.000 0.638 328 A CB -0.656 18.396 19.000 0.087 0.000 0.812 328 A HN 0.654 nan 8.150 nan 0.000 0.446 329 Y N 0.666 120.938 120.300 -0.046 0.000 2.163 329 Y HA -0.183 4.361 4.550 -0.009 0.000 0.288 329 Y C 2.257 178.078 175.900 -0.132 0.000 1.136 329 Y CA 2.172 60.241 58.100 -0.053 0.000 1.147 329 Y CB -0.457 37.980 38.460 -0.038 0.000 0.987 329 Y HN 0.483 nan 8.280 nan 0.000 0.509 330 E N 0.042 120.018 120.200 -0.373 0.000 2.118 330 E HA -0.225 4.119 4.350 -0.010 0.000 0.195 330 E C 2.215 178.669 176.600 -0.244 0.000 0.992 330 E CA 1.199 57.370 56.400 -0.382 0.000 0.804 330 E CB -0.334 29.189 29.700 -0.294 0.000 0.741 330 E HN 0.576 nan 8.360 nan 0.000 0.458 331 A N 1.015 123.747 122.820 -0.147 0.000 1.898 331 A HA -0.022 4.293 4.320 -0.010 0.000 0.216 331 A C 2.380 179.877 177.584 -0.144 0.000 1.181 331 A CA 1.563 53.551 52.037 -0.082 0.000 0.620 331 A CB -0.675 18.301 19.000 -0.040 0.000 0.819 331 A HN 0.408 nan 8.150 nan 0.000 0.442 332 A N -0.536 122.177 122.820 -0.177 0.000 1.933 332 A HA 0.034 4.348 4.320 -0.010 0.000 0.218 332 A C 2.219 179.633 177.584 -0.284 0.000 1.175 332 A CA 1.754 53.680 52.037 -0.185 0.000 0.628 332 A CB -0.798 18.127 19.000 -0.124 0.000 0.814 332 A HN 0.346 nan 8.150 nan 0.000 0.444 333 V N -0.179 119.470 119.914 -0.442 0.000 2.270 333 V HA -0.212 3.902 4.120 -0.010 0.000 0.245 333 V C 3.080 178.881 176.094 -0.489 0.000 1.043 333 V CA 1.832 63.816 62.300 -0.525 0.000 1.014 333 V CB -1.355 30.018 31.823 -0.750 0.000 0.645 333 V HN 0.605 nan 8.190 nan 0.000 0.447 334 A N -0.132 122.487 122.820 -0.335 0.000 1.903 334 A HA -0.353 3.961 4.320 -0.010 0.000 0.219 334 A C 2.291 179.683 177.584 -0.319 0.000 1.191 334 A CA 2.445 54.336 52.037 -0.243 0.000 0.638 334 A CB -0.680 18.217 19.000 -0.173 0.000 0.823 334 A HN 0.684 nan 8.150 nan 0.000 0.451 335 E N -0.418 119.633 120.200 -0.248 0.000 2.033 335 E HA -0.307 4.037 4.350 -0.010 0.000 0.199 335 E C 2.169 178.621 176.600 -0.247 0.000 1.011 335 E CA 1.767 58.043 56.400 -0.208 0.000 0.815 335 E CB -0.278 29.329 29.700 -0.155 0.000 0.755 335 E HN 0.784 nan 8.360 nan 0.000 0.451 336 Q N -0.086 119.547 119.800 -0.279 0.000 2.119 336 Q HA -0.104 4.230 4.340 -0.010 0.000 0.201 336 Q C 2.379 178.166 176.000 -0.355 0.000 0.972 336 Q CA 1.326 56.966 55.803 -0.272 0.000 0.847 336 Q CB 0.169 28.760 28.738 -0.246 0.000 0.903 336 Q HN 0.220 nan 8.270 nan 0.000 0.433 337 V N 0.943 120.537 119.914 -0.533 0.000 2.295 337 V HA -0.278 3.836 4.120 -0.010 0.000 0.246 337 V C 2.042 177.808 176.094 -0.547 0.000 1.049 337 V CA 1.846 63.714 62.300 -0.720 0.000 1.024 337 V CB -0.370 30.591 31.823 -1.436 0.000 0.648 337 V HN 0.216 nan 8.190 nan 0.000 0.447 338 K N 0.063 120.189 120.400 -0.456 0.000 2.074 338 K HA -0.225 4.089 4.320 -0.010 0.000 0.209 338 K C 2.132 178.603 176.600 -0.214 0.000 1.048 338 K CA 1.842 57.959 56.287 -0.284 0.000 0.926 338 K CB -0.278 32.099 32.500 -0.205 0.000 0.713 338 K HN 0.542 nan 8.250 nan 0.000 0.444 339 E N -0.152 119.924 120.200 -0.206 0.000 2.051 339 E HA -0.158 4.186 4.350 -0.010 0.000 0.192 339 E C 1.920 178.430 176.600 -0.150 0.000 0.991 339 E CA 1.125 57.432 56.400 -0.155 0.000 0.799 339 E CB -0.033 29.582 29.700 -0.141 0.000 0.748 339 E HN 0.196 nan 8.360 nan 0.000 0.449 340 L N 0.517 121.628 121.223 -0.187 0.000 2.156 340 L HA -0.138 4.196 4.340 -0.010 0.000 0.208 340 L C 2.313 179.095 176.870 -0.146 0.000 1.095 340 L CA 0.618 55.362 54.840 -0.160 0.000 0.770 340 L CB -0.174 41.773 42.059 -0.186 0.000 0.914 340 L HN 0.175 nan 8.230 nan 0.000 0.439 341 I N -0.487 119.973 120.570 -0.183 0.000 2.264 341 I HA -0.258 3.906 4.170 -0.010 0.000 0.248 341 I C 2.513 178.568 176.117 -0.104 0.000 1.111 341 I CA 1.011 62.217 61.300 -0.156 0.000 1.382 341 I CB -0.236 37.657 38.000 -0.178 0.000 1.060 341 I HN 0.279 nan 8.210 nan 0.000 0.418 342 E N 0.929 121.070 120.200 -0.098 0.000 2.077 342 E HA -0.225 4.119 4.350 -0.010 0.000 0.193 342 E C 2.119 178.688 176.600 -0.051 0.000 0.989 342 E CA 1.135 57.494 56.400 -0.069 0.000 0.800 342 E CB -0.259 29.400 29.700 -0.069 0.000 0.746 342 E HN 0.430 nan 8.360 nan 0.000 0.452 343 K N 0.268 120.634 120.400 -0.057 0.000 2.152 343 K HA -0.154 4.160 4.320 -0.010 0.000 0.206 343 K C 2.120 178.709 176.600 -0.019 0.000 1.048 343 K CA 0.700 56.964 56.287 -0.039 0.000 0.933 343 K CB -0.113 32.359 32.500 -0.045 0.000 0.721 343 K HN -0.030 nan 8.250 nan 0.000 0.447 344 L N 0.771 121.983 121.223 -0.019 0.000 2.095 344 L HA -0.048 4.286 4.340 -0.010 0.000 0.204 344 L C 2.192 179.079 176.870 0.027 0.000 1.080 344 L CA 1.402 56.254 54.840 0.021 0.000 0.759 344 L CB -0.273 41.794 42.059 0.014 0.000 0.914 344 L HN 0.019 nan 8.230 nan 0.000 0.439 345 R N -1.019 119.478 120.500 -0.005 0.000 2.117 345 R HA -0.203 4.131 4.340 -0.010 0.000 0.243 345 R C 2.161 178.464 176.300 0.005 0.000 1.143 345 R CA 1.467 57.566 56.100 -0.003 0.000 0.968 345 R CB -0.326 29.961 30.300 -0.022 0.000 0.863 345 R HN 0.255 nan 8.270 nan 0.000 0.444 346 L N -0.545 120.678 121.223 -0.001 0.000 2.043 346 L HA -0.278 4.056 4.340 -0.010 0.000 0.212 346 L C 2.106 178.980 176.870 0.007 0.000 1.075 346 L CA 1.731 56.571 54.840 -0.000 0.000 0.752 346 L CB -0.352 41.704 42.059 -0.006 0.000 0.891 346 L HN 0.322 nan 8.230 nan 0.000 0.432 347 C N -3.080 116.230 119.300 0.016 0.000 3.364 347 C HA 0.279 4.733 4.460 -0.010 0.000 0.340 347 C C 1.071 176.080 174.990 0.031 0.000 1.336 347 C CA -0.305 58.724 59.018 0.018 0.000 1.778 347 C CB -0.052 27.695 27.740 0.013 0.000 2.398 347 C HN 0.342 nan 8.230 nan 0.000 0.667 348 S N 1.712 117.445 115.700 0.056 0.000 2.112 348 S HA 0.182 4.646 4.470 -0.010 0.000 0.151 348 S C -1.864 172.794 174.600 0.097 0.000 1.723 348 S CA -0.395 57.861 58.200 0.093 0.000 1.263 348 S CB 0.706 64.004 63.200 0.163 0.000 1.194 348 S HN 0.351 nan 8.310 nan 0.000 0.419 349 P HA -0.101 nan 4.420 nan 0.000 0.215 349 P C 1.669 178.995 177.300 0.042 0.000 1.153 349 P CA 1.288 64.409 63.100 0.035 0.000 0.853 349 P CB -0.076 31.637 31.700 0.022 0.000 0.788 350 G N -0.780 108.059 108.800 0.064 0.000 2.402 350 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.216 350 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.216 350 G C 1.394 176.360 174.900 0.110 0.000 1.162 350 G CA 0.248 45.390 45.100 0.070 0.000 0.777 350 G HN 0.166 nan 8.290 nan 0.000 0.539 351 F N 2.528 122.469 119.950 -0.014 0.000 2.146 351 F HA 0.151 4.672 4.527 -0.010 0.000 0.298 351 F C 2.747 178.539 175.800 -0.013 0.000 1.096 351 F CA 0.985 58.976 58.000 -0.015 0.000 1.275 351 F CB -0.472 38.518 39.000 -0.018 0.000 1.008 351 F HN 0.221 nan 8.300 nan 0.000 0.480 352 A N 0.570 123.337 122.820 -0.088 0.000 1.908 352 A HA -0.119 4.195 4.320 -0.010 0.000 0.218 352 A C 2.455 179.942 177.584 -0.163 0.000 1.181 352 A CA 2.021 53.948 52.037 -0.183 0.000 0.627 352 A CB -1.608 17.350 19.000 -0.070 0.000 0.818 352 A HN 0.515 nan 8.150 nan 0.000 0.445 353 A N 0.313 123.082 122.820 -0.086 0.000 1.902 353 A HA -0.120 4.194 4.320 -0.010 0.000 0.217 353 A C 2.527 180.066 177.584 -0.075 0.000 1.181 353 A CA 2.469 54.471 52.037 -0.058 0.000 0.623 353 A CB -0.989 17.998 19.000 -0.022 0.000 0.818 353 A HN 1.034 nan 8.150 nan 0.000 0.443 354 S N -0.468 115.169 115.700 -0.105 0.000 2.383 354 S HA -0.099 4.365 4.470 -0.010 0.000 0.227 354 S C 1.739 176.246 174.600 -0.154 0.000 1.026 354 S CA 1.322 59.459 58.200 -0.105 0.000 0.981 354 S CB -0.887 62.277 63.200 -0.060 0.000 0.818 354 S HN 0.248 nan 8.310 nan 0.000 0.472 355 V N 2.255 121.989 119.914 -0.300 0.000 2.343 355 V HA -0.149 3.965 4.120 -0.010 0.000 0.247 355 V C 2.822 178.873 176.094 -0.072 0.000 1.051 355 V CA 2.157 64.301 62.300 -0.261 0.000 1.036 355 V CB -0.878 30.674 31.823 -0.451 0.000 0.654 355 V HN 0.577 nan 8.190 nan 0.000 0.451 356 E N -0.081 120.079 120.200 -0.068 0.000 2.110 356 E HA -0.217 4.127 4.350 -0.010 0.000 0.193 356 E C 2.244 178.891 176.600 0.078 0.000 0.988 356 E CA 1.785 58.204 56.400 0.032 0.000 0.804 356 E CB -0.061 29.636 29.700 -0.005 0.000 0.745 356 E HN 0.625 nan 8.360 nan 0.000 0.458 357 T N 1.272 115.840 114.554 0.023 0.000 2.821 357 T HA -0.151 4.193 4.350 -0.010 0.000 0.267 357 T C 1.737 176.468 174.700 0.052 0.000 1.046 357 T CA 0.950 63.064 62.100 0.024 0.000 1.139 357 T CB -0.183 68.682 68.868 -0.006 0.000 0.871 357 T HN 0.117 nan 8.240 nan 0.000 0.454 358 L N 0.536 121.799 121.223 0.066 0.000 2.056 358 L HA 0.068 4.402 4.340 -0.010 0.000 0.207 358 L C 2.119 179.143 176.870 0.258 0.000 1.078 358 L CA 1.572 56.481 54.840 0.115 0.000 0.749 358 L CB -0.783 41.332 42.059 0.093 0.000 0.901 358 L HN 0.485 nan 8.230 nan 0.000 0.433 359 W N 0.342 121.672 121.300 0.050 0.000 2.338 359 W HA -0.189 4.465 4.660 -0.010 0.000 0.304 359 W C 1.921 178.501 176.519 0.101 0.000 1.212 359 W CA 1.193 58.574 57.345 0.059 0.000 1.264 359 W CB -0.341 29.089 29.460 -0.051 0.000 1.142 359 W HN 0.365 nan 8.180 nan 0.000 0.512 360 G N 0.780 109.583 108.800 0.005 0.000 2.450 360 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.220 360 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.220 360 G C 1.518 176.383 174.900 -0.059 0.000 1.130 360 G CA 0.812 45.859 45.100 -0.087 0.000 0.760 360 G HN 0.248 nan 8.290 nan 0.000 0.557 361 K N -0.235 120.170 120.400 0.010 0.000 2.365 361 K HA 0.018 4.332 4.320 -0.010 0.000 0.199 361 K C 2.225 178.869 176.600 0.073 0.000 1.045 361 K CA 1.199 57.508 56.287 0.036 0.000 0.962 361 K CB 0.134 32.666 32.500 0.053 0.000 0.759 361 K HN 0.288 nan 8.250 nan 0.000 0.469 362 T N -0.702 113.892 114.554 0.066 0.000 3.087 362 T HA -0.036 4.308 4.350 -0.010 0.000 0.237 362 T C 0.055 174.767 174.700 0.020 0.000 0.990 362 T CA -0.167 62.035 62.100 0.170 0.000 1.160 362 T CB -0.283 68.849 68.868 0.441 0.000 0.923 362 T HN 0.061 nan 8.240 nan 0.000 0.442 363 Y N 3.605 123.561 120.300 -0.573 0.000 2.805 363 Y HA 0.054 4.598 4.550 -0.009 0.000 0.331 363 Y C 0.788 176.556 175.900 -0.220 0.000 1.241 363 Y CA -0.323 57.411 58.100 -0.610 0.000 1.546 363 Y CB -0.234 37.520 38.460 -1.175 0.000 1.248 363 Y HN 0.197 nan 8.280 nan 0.000 0.559 364 K N 2.772 122.913 120.400 -0.433 0.000 3.012 364 K HA -0.302 4.012 4.320 -0.010 0.000 0.259 364 K C 0.003 176.491 176.600 -0.188 0.000 0.989 364 K CA 1.085 57.155 56.287 -0.361 0.000 0.728 364 K CB -0.876 31.286 32.500 -0.565 0.000 1.260 364 K HN 0.825 nan 8.250 nan 0.000 0.480 365 R N 0.227 120.651 120.500 -0.126 0.000 2.679 365 R HA 0.019 4.353 4.340 -0.010 0.000 0.268 365 R C 0.499 176.741 176.300 -0.097 0.000 1.044 365 R CA -0.057 55.990 56.100 -0.089 0.000 1.105 365 R CB 0.469 30.737 30.300 -0.053 0.000 0.989 365 R HN 0.116 nan 8.270 nan 0.000 0.447 366 Q N 1.005 120.761 119.800 -0.074 0.000 2.316 366 Q HA 0.102 4.436 4.340 -0.010 0.000 0.235 366 Q C -0.168 175.796 176.000 -0.061 0.000 0.863 366 Q CA -0.234 55.528 55.803 -0.068 0.000 0.939 366 Q CB 0.308 29.015 28.738 -0.052 0.000 1.108 366 Q HN 0.527 nan 8.270 nan 0.000 0.522 367 K N 0.000 120.369 120.400 -0.051 0.000 2.780 367 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 367 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 367 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543