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 3ei2_1_B DATA FIRST_RESID 101 DATA SEQUENCE GQTSILHYIY KSSLGQSIHA QLRQCLQEPF IRSLKSYKLH RTASPFDRRV DATA SEQUENCE TSLEWHPTHP TTVAVGSKGG DIILWDYDVQ NKTSFIQGMG PGDAITGMKF DATA SEQUENCE NQFNTNQLFV SSIRGATTLR DFSGSVIQVF AKTDSWDYWY CCVDVSVSRQ DATA SEQUENCE MLATGDSTGR LLLLGLDGHE IFKEKLHKAK VTHAEFNPRC DWLMATSSVD DATA SEQUENCE ATVKLWDLRN IKDKNSYIAE MPHEKPVNAA YFNPTDSTKL LTTDQRNEIR DATA SEQUENCE VYSSYDWSKP DQIIIHPHRQ FQHLTPIKAT WHPMYDLIVA GRYPDDQLLL DATA SEQUENCE NDKRTIDIYD ANSGGLVHQL RDPNAAGIIS LNKFSPTGDV LASGMGFNIL DATA SEQUENCE IWNRE 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 101 G C 0.000 174.657 174.900 -0.405 0.000 0.946 101 G CA 0.000 44.982 45.100 -0.196 0.000 0.502 102 Q N 1.028 120.703 119.800 -0.209 0.000 3.180 102 Q HA 0.246 4.585 4.340 -0.001 0.000 0.317 102 Q C 1.248 177.292 176.000 0.072 0.000 0.824 102 Q CA 0.323 56.012 55.803 -0.189 0.000 0.926 102 Q CB 0.441 29.014 28.738 -0.276 0.000 1.487 102 Q HN 0.471 nan 8.270 nan 0.000 0.389 103 T N -3.507 111.194 114.554 0.245 0.000 3.042 103 T HA 0.158 4.508 4.350 -0.001 0.000 0.245 103 T C 0.998 175.844 174.700 0.244 0.000 1.029 103 T CA 0.151 62.379 62.100 0.213 0.000 1.120 103 T CB 0.439 69.391 68.868 0.140 0.000 0.917 103 T HN 0.134 nan 8.240 nan 0.000 0.467 104 S N 0.157 115.987 115.700 0.217 0.000 2.610 104 S HA 0.445 4.915 4.470 -0.001 0.000 0.273 104 S C 1.102 175.790 174.600 0.147 0.000 1.274 104 S CA -0.814 57.417 58.200 0.052 0.000 1.023 104 S CB 0.675 63.759 63.200 -0.193 0.000 0.962 104 S HN 0.408 nan 8.310 nan 0.000 0.523 105 I N 4.262 124.919 120.570 0.145 0.000 2.567 105 I HA -0.126 4.043 4.170 -0.001 0.000 0.257 105 I C 1.513 177.730 176.117 0.167 0.000 1.184 105 I CA 1.131 62.564 61.300 0.222 0.000 1.451 105 I CB -0.054 38.001 38.000 0.091 0.000 1.089 105 I HN 0.724 nan 8.210 nan 0.000 0.441 106 L N -0.146 121.075 121.223 -0.004 0.000 2.083 106 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 106 L C 2.571 179.454 176.870 0.021 0.000 1.083 106 L CA 0.980 55.794 54.840 -0.043 0.000 0.752 106 L CB -1.242 40.717 42.059 -0.166 0.000 0.899 106 L HN 0.361 nan 8.230 nan 0.000 0.433 107 H N -0.937 118.169 119.070 0.061 0.000 2.387 107 H HA -0.167 4.389 4.556 -0.001 0.000 0.299 107 H C 2.182 177.478 175.328 -0.054 0.000 1.099 107 H CA 1.607 57.638 56.048 -0.029 0.000 1.315 107 H CB -0.514 29.137 29.762 -0.185 0.000 1.380 107 H HN 0.388 nan 8.280 nan 0.000 0.513 108 Y N 0.163 120.567 120.300 0.173 0.000 2.263 108 Y HA -0.063 4.486 4.550 -0.001 0.000 0.292 108 Y C 2.749 178.702 175.900 0.088 0.000 1.130 108 Y CA 0.455 58.619 58.100 0.105 0.000 1.179 108 Y CB -0.275 38.224 38.460 0.065 0.000 0.998 108 Y HN 0.022 nan 8.280 nan 0.000 0.532 109 I N -1.264 119.453 120.570 0.244 0.000 2.179 109 I HA -0.346 3.824 4.170 -0.001 0.000 0.242 109 I C 2.223 178.444 176.117 0.174 0.000 1.088 109 I CA 1.545 62.947 61.300 0.171 0.000 1.357 109 I CB -0.469 37.612 38.000 0.134 0.000 1.051 109 I HN 0.192 nan 8.210 nan 0.000 0.409 110 Y N 1.957 122.296 120.300 0.065 0.000 2.181 110 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 110 Y C 2.400 178.327 175.900 0.044 0.000 1.146 110 Y CA 1.582 59.710 58.100 0.048 0.000 1.164 110 Y CB -0.296 38.194 38.460 0.048 0.000 0.982 110 Y HN -0.017 nan 8.280 nan 0.000 0.515 111 K N -0.240 120.123 120.400 -0.061 0.000 2.097 111 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 111 K C 2.426 178.964 176.600 -0.103 0.000 1.049 111 K CA 1.604 57.802 56.287 -0.148 0.000 0.933 111 K CB -0.308 32.164 32.500 -0.047 0.000 0.717 111 K HN 0.452 nan 8.250 nan 0.000 0.442 112 S N 0.439 116.133 115.700 -0.010 0.000 2.402 112 S HA -0.134 4.336 4.470 -0.001 0.000 0.229 112 S C 2.014 176.594 174.600 -0.033 0.000 1.021 112 S CA 1.421 59.627 58.200 0.010 0.000 0.974 112 S CB -0.293 62.948 63.200 0.068 0.000 0.800 112 S HN 0.303 nan 8.310 nan 0.000 0.484 113 S N 1.271 116.933 115.700 -0.063 0.000 2.481 113 S HA 0.200 4.670 4.470 -0.001 0.000 0.231 113 S C 1.578 176.097 174.600 -0.135 0.000 0.996 113 S CA 0.371 58.531 58.200 -0.068 0.000 0.942 113 S CB -0.652 62.540 63.200 -0.013 0.000 0.768 113 S HN 0.577 nan 8.310 nan 0.000 0.520 114 L N 0.822 121.907 121.223 -0.231 0.000 2.607 114 L HA 0.339 4.679 4.340 -0.001 0.000 0.228 114 L C 1.515 178.312 176.870 -0.121 0.000 1.123 114 L CA 0.283 54.992 54.840 -0.218 0.000 0.890 114 L CB -0.502 41.346 42.059 -0.352 0.000 1.103 114 L HN 0.579 nan 8.230 nan 0.000 0.468 115 G N 0.925 109.673 108.800 -0.086 0.000 2.212 115 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.255 115 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.255 115 G C 0.244 175.120 174.900 -0.039 0.000 1.062 115 G CA -0.034 45.037 45.100 -0.048 0.000 0.815 115 G HN 0.388 nan 8.290 nan 0.000 0.497 116 Q N -0.128 119.647 119.800 -0.042 0.000 2.375 116 Q HA 0.570 4.909 4.340 -0.001 0.000 0.316 116 Q C 1.507 177.519 176.000 0.020 0.000 0.927 116 Q CA 0.995 56.786 55.803 -0.020 0.000 1.029 116 Q CB 0.216 28.930 28.738 -0.039 0.000 1.202 116 Q HN 0.885 nan 8.270 nan 0.000 0.431 117 S N 1.148 116.864 115.700 0.026 0.000 4.157 117 S HA -0.390 4.080 4.470 -0.001 0.000 0.538 117 S C 1.131 175.794 174.600 0.104 0.000 1.476 117 S CA 2.774 61.006 58.200 0.053 0.000 3.851 117 S CB -1.253 61.971 63.200 0.040 0.000 1.659 117 S HN 1.147 nan 8.310 nan 0.000 0.454 118 I N -0.403 120.233 120.570 0.111 0.000 4.465 118 I HA -0.287 3.882 4.170 -0.001 0.000 0.286 118 I C 0.690 176.892 176.117 0.140 0.000 1.298 118 I CA 2.668 64.059 61.300 0.153 0.000 1.794 118 I CB -2.546 35.598 38.000 0.240 0.000 2.159 118 I HN 0.697 nan 8.210 nan 0.000 0.440 119 H N 1.413 120.504 119.070 0.035 0.000 2.352 119 H HA 0.040 4.595 4.556 -0.001 0.000 0.299 119 H C 2.167 177.484 175.328 -0.019 0.000 1.097 119 H CA 2.740 58.789 56.048 0.003 0.000 1.311 119 H CB -0.041 29.717 29.762 -0.008 0.000 1.377 119 H HN 0.687 nan 8.280 nan 0.000 0.504 120 A N -0.092 122.738 122.820 0.016 0.000 2.014 120 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 120 A C 2.167 179.706 177.584 -0.075 0.000 1.163 120 A CA 1.281 53.296 52.037 -0.037 0.000 0.652 120 A CB -0.240 18.776 19.000 0.026 0.000 0.808 120 A HN 0.617 nan 8.150 nan 0.000 0.449 121 Q N -1.053 118.718 119.800 -0.049 0.000 2.311 121 Q HA -0.017 4.322 4.340 -0.001 0.000 0.203 121 Q C 1.876 177.649 176.000 -0.379 0.000 0.954 121 Q CA 0.857 56.619 55.803 -0.067 0.000 0.885 121 Q CB -0.171 28.660 28.738 0.156 0.000 0.963 121 Q HN 0.556 nan 8.270 nan 0.000 0.471 122 L N 1.021 121.988 121.223 -0.426 0.000 2.023 122 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 122 L C 2.299 178.947 176.870 -0.370 0.000 1.073 122 L CA 1.782 56.276 54.840 -0.577 0.000 0.745 122 L CB -0.548 41.288 42.059 -0.371 0.000 0.900 122 L HN 0.035 nan 8.230 nan 0.000 0.435 123 R N -0.607 119.719 120.500 -0.290 0.000 2.105 123 R HA -0.242 4.097 4.340 -0.001 0.000 0.239 123 R C 2.327 178.614 176.300 -0.023 0.000 1.135 123 R CA 1.947 57.972 56.100 -0.124 0.000 0.967 123 R CB -0.428 29.787 30.300 -0.141 0.000 0.861 123 R HN 0.701 nan 8.270 nan 0.000 0.442 124 Q N 0.121 119.862 119.800 -0.098 0.000 2.119 124 Q HA -0.204 4.136 4.340 -0.001 0.000 0.201 124 Q C 2.184 178.114 176.000 -0.116 0.000 0.972 124 Q CA 1.772 57.528 55.803 -0.079 0.000 0.847 124 Q CB -0.374 28.328 28.738 -0.061 0.000 0.903 124 Q HN 0.527 nan 8.270 nan 0.000 0.433 125 C N 0.190 119.368 119.300 -0.203 0.000 2.432 125 C HA 0.029 4.488 4.460 -0.001 0.000 0.280 125 C C 2.400 177.320 174.990 -0.117 0.000 1.353 125 C CA 0.369 59.275 59.018 -0.186 0.000 1.766 125 C CB -0.968 26.523 27.740 -0.416 0.000 1.924 125 C HN 0.616 nan 8.230 nan 0.000 0.509 126 L N -0.003 121.160 121.223 -0.099 0.000 2.416 126 L HA 0.031 4.371 4.340 -0.001 0.000 0.216 126 L C 2.727 179.482 176.870 -0.191 0.000 1.098 126 L CA 0.722 55.541 54.840 -0.036 0.000 0.840 126 L CB -0.703 41.414 42.059 0.097 0.000 0.981 126 L HN 0.401 nan 8.230 nan 0.000 0.462 127 Q N 0.518 120.118 119.800 -0.333 0.000 2.079 127 Q HA -0.212 4.128 4.340 -0.001 0.000 0.200 127 Q C 1.879 177.673 176.000 -0.343 0.000 0.974 127 Q CA 1.591 56.991 55.803 -0.671 0.000 0.840 127 Q CB 0.180 28.666 28.738 -0.420 0.000 0.898 127 Q HN 0.538 nan 8.270 nan 0.000 0.430 128 E N 0.225 120.310 120.200 -0.191 0.000 2.047 128 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 128 E C -0.905 175.625 176.600 -0.117 0.000 0.987 128 E CA 1.161 57.483 56.400 -0.129 0.000 0.799 128 E CB -0.701 28.952 29.700 -0.079 0.000 0.752 128 E HN 0.481 nan 8.360 nan 0.000 0.449 129 P HA -0.170 nan 4.420 nan 0.000 0.219 129 P C 1.345 178.609 177.300 -0.059 0.000 1.150 129 P CA 0.998 64.064 63.100 -0.056 0.000 0.814 129 P CB -0.121 31.570 31.700 -0.015 0.000 0.787 130 F N 1.034 120.851 119.950 -0.223 0.000 2.134 130 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 130 F C 2.180 177.825 175.800 -0.258 0.000 1.097 130 F CA 1.293 59.147 58.000 -0.243 0.000 1.264 130 F CB -0.944 37.800 39.000 -0.428 0.000 1.001 130 F HN -0.296 nan 8.300 nan 0.000 0.479 131 I N 0.169 120.496 120.570 -0.406 0.000 2.286 131 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 131 I C 2.497 178.376 176.117 -0.397 0.000 1.115 131 I CA 1.283 62.321 61.300 -0.437 0.000 1.392 131 I CB -0.405 37.450 38.000 -0.243 0.000 1.065 131 I HN 0.106 nan 8.210 nan 0.000 0.418 132 R N 0.271 120.606 120.500 -0.274 0.000 2.090 132 R HA -0.116 4.224 4.340 -0.001 0.000 0.228 132 R C 2.539 178.706 176.300 -0.220 0.000 1.110 132 R CA 1.634 57.606 56.100 -0.212 0.000 0.973 132 R CB -0.370 29.855 30.300 -0.124 0.000 0.869 132 R HN 0.436 nan 8.270 nan 0.000 0.440 133 S N 0.941 116.509 115.700 -0.220 0.000 2.423 133 S HA -0.087 4.382 4.470 -0.001 0.000 0.231 133 S C 2.002 176.530 174.600 -0.120 0.000 1.014 133 S CA 0.664 58.794 58.200 -0.117 0.000 0.965 133 S CB -0.266 62.915 63.200 -0.031 0.000 0.785 133 S HN 0.270 nan 8.310 nan 0.000 0.495 134 L N 0.837 121.767 121.223 -0.489 0.000 2.131 134 L HA -0.053 4.287 4.340 -0.001 0.000 0.210 134 L C 2.469 178.988 176.870 -0.586 0.000 1.092 134 L CA 1.413 55.813 54.840 -0.733 0.000 0.759 134 L CB -0.293 41.240 42.059 -0.878 0.000 0.903 134 L HN 0.367 nan 8.230 nan 0.000 0.435 135 K N -1.155 118.869 120.400 -0.627 0.000 2.362 135 K HA -0.075 4.244 4.320 -0.001 0.000 0.200 135 K C 1.912 178.449 176.600 -0.106 0.000 1.046 135 K CA 0.912 56.851 56.287 -0.581 0.000 0.952 135 K CB 0.032 32.317 32.500 -0.357 0.000 0.753 135 K HN 0.135 nan 8.250 nan 0.000 0.466 136 S N -0.024 115.682 115.700 0.010 0.000 2.562 136 S HA 0.043 4.513 4.470 -0.001 0.000 0.221 136 S C -0.103 174.615 174.600 0.197 0.000 0.975 136 S CA -0.015 58.243 58.200 0.097 0.000 0.918 136 S CB -0.046 63.191 63.200 0.061 0.000 0.772 136 S HN 0.167 nan 8.310 nan 0.000 0.531 137 Y N 2.470 122.792 120.300 0.038 0.000 2.597 137 Y HA 0.316 4.866 4.550 -0.001 0.000 0.336 137 Y C 0.551 176.609 175.900 0.264 0.000 1.216 137 Y CA 0.112 58.305 58.100 0.154 0.000 1.463 137 Y CB 0.297 38.851 38.460 0.158 0.000 1.303 137 Y HN -0.018 nan 8.280 nan 0.000 0.576 138 K N 1.863 122.500 120.400 0.394 0.000 2.532 138 K HA 0.424 4.744 4.320 -0.001 0.000 0.265 138 K C -1.901 174.870 176.600 0.286 0.000 0.948 138 K CA -1.143 55.348 56.287 0.340 0.000 0.842 138 K CB 1.455 34.054 32.500 0.165 0.000 1.392 138 K HN 0.440 nan 8.250 nan 0.000 0.436 139 L N 3.731 124.990 121.223 0.060 0.000 2.500 139 L HA 0.124 4.464 4.340 -0.001 0.000 0.272 139 L C 0.820 177.618 176.870 -0.121 0.000 1.149 139 L CA 0.856 55.495 54.840 -0.333 0.000 0.897 139 L CB 0.251 42.003 42.059 -0.511 0.000 1.178 139 L HN 0.768 nan 8.230 nan 0.000 0.473 140 H N 4.875 123.818 119.070 -0.212 0.000 2.388 140 H HA 0.346 4.902 4.556 -0.001 0.000 0.304 140 H C 0.352 175.608 175.328 -0.119 0.000 1.049 140 H CA 0.844 56.816 56.048 -0.127 0.000 1.371 140 H CB 0.425 30.122 29.762 -0.108 0.000 1.436 140 H HN 0.606 nan 8.280 nan 0.000 0.544 141 R N -0.569 119.749 120.500 -0.305 0.000 2.707 141 R HA 0.377 4.717 4.340 -0.001 0.000 0.272 141 R C -1.360 174.892 176.300 -0.081 0.000 1.011 141 R CA -0.170 55.800 56.100 -0.217 0.000 0.893 141 R CB 2.110 32.295 30.300 -0.191 0.000 1.233 141 R HN 0.403 nan 8.270 nan 0.000 0.464 142 T N -1.038 113.526 114.554 0.016 0.000 2.906 142 T HA 0.907 5.257 4.350 -0.001 0.000 0.295 142 T C -1.072 173.617 174.700 -0.019 0.000 1.075 142 T CA -0.772 61.328 62.100 0.000 0.000 1.005 142 T CB 2.171 70.993 68.868 -0.077 0.000 1.136 142 T HN 0.653 nan 8.240 nan 0.000 0.498 143 A N 1.102 123.807 122.820 -0.191 0.000 2.594 143 A HA 0.805 5.124 4.320 -0.001 0.000 0.295 143 A C -0.408 176.993 177.584 -0.305 0.000 1.071 143 A CA -0.699 51.086 52.037 -0.420 0.000 0.685 143 A CB 1.441 19.767 19.000 -1.123 0.000 1.285 143 A HN 1.749 nan 8.150 nan 0.000 0.405 144 S N 1.357 116.899 115.700 -0.263 0.000 2.279 144 S HA 0.533 5.002 4.470 -0.001 0.000 0.176 144 S C -2.340 172.137 174.600 -0.205 0.000 1.554 144 S CA -0.757 57.351 58.200 -0.153 0.000 1.242 144 S CB 0.881 64.088 63.200 0.011 0.000 1.163 144 S HN 0.575 nan 8.310 nan 0.000 0.449 145 P HA 0.372 nan 4.420 nan 0.000 0.258 145 P C -0.735 176.378 177.300 -0.312 0.000 1.416 145 P CA -0.170 62.657 63.100 -0.456 0.000 0.927 145 P CB -0.239 31.040 31.700 -0.702 0.000 1.444 146 F N -0.094 119.860 119.950 0.006 0.000 2.495 146 F HA 0.186 4.712 4.527 -0.001 0.000 0.327 146 F C 1.728 177.523 175.800 -0.009 0.000 1.103 146 F CA -1.084 56.908 58.000 -0.013 0.000 0.949 146 F CB 1.892 40.820 39.000 -0.120 0.000 1.142 146 F HN -0.250 nan 8.300 nan 0.000 0.457 147 D N 1.701 122.249 120.400 0.247 0.000 2.160 147 D HA -0.179 4.461 4.640 -0.001 0.000 0.189 147 D C 0.725 176.997 176.300 -0.047 0.000 1.003 147 D CA 2.062 56.130 54.000 0.114 0.000 0.846 147 D CB 0.368 41.212 40.800 0.072 0.000 0.949 147 D HN 0.432 nan 8.370 nan 0.000 0.446 148 R N -1.256 119.018 120.500 -0.377 0.000 3.045 148 R HA 0.503 4.843 4.340 -0.001 0.000 0.245 148 R C -0.128 175.428 176.300 -1.239 0.000 1.333 148 R CA -1.011 54.577 56.100 -0.854 0.000 1.036 148 R CB 0.555 30.628 30.300 -0.377 0.000 1.340 148 R HN -0.105 nan 8.270 nan 0.000 0.488 149 R N 0.960 120.869 120.500 -0.984 0.000 2.619 149 R HA -0.010 4.330 4.340 -0.001 0.000 0.268 149 R C 0.360 176.464 176.300 -0.325 0.000 0.990 149 R CA 0.055 55.864 56.100 -0.484 0.000 1.092 149 R CB 0.205 30.412 30.300 -0.155 0.000 0.935 149 R HN 0.410 nan 8.270 nan 0.000 0.415 150 V N 0.769 120.604 119.914 -0.132 0.000 2.686 150 V HA 0.216 4.335 4.120 -0.001 0.000 0.295 150 V C 0.896 176.952 176.094 -0.063 0.000 1.055 150 V CA 0.560 62.812 62.300 -0.080 0.000 1.050 150 V CB 1.590 33.472 31.823 0.099 0.000 0.984 150 V HN 1.035 nan 8.190 nan 0.000 0.482 151 T N 0.219 114.724 114.554 -0.082 0.000 3.087 151 T HA 0.383 4.732 4.350 -0.001 0.000 0.283 151 T C 0.504 175.208 174.700 0.006 0.000 0.956 151 T CA 0.451 62.527 62.100 -0.039 0.000 0.894 151 T CB 0.002 68.827 68.868 -0.071 0.000 1.160 151 T HN 1.122 nan 8.240 nan 0.000 0.532 152 S N 0.153 115.862 115.700 0.016 0.000 2.537 152 S HA 0.741 5.211 4.470 -0.001 0.000 0.271 152 S C -2.495 172.154 174.600 0.082 0.000 1.148 152 S CA -0.700 57.533 58.200 0.055 0.000 0.868 152 S CB 1.780 65.002 63.200 0.037 0.000 1.115 152 S HN 0.543 nan 8.310 nan 0.000 0.461 153 L N 3.177 124.465 121.223 0.109 0.000 2.562 153 L HA 0.701 5.041 4.340 -0.001 0.000 0.266 153 L C -1.660 175.301 176.870 0.151 0.000 0.949 153 L CA 0.042 54.950 54.840 0.114 0.000 0.879 153 L CB 1.790 43.910 42.059 0.102 0.000 1.278 153 L HN 0.653 nan 8.230 nan 0.000 0.404 154 E N 3.692 123.999 120.200 0.179 0.000 2.290 154 E HA 0.233 4.582 4.350 -0.001 0.000 0.274 154 E C -1.704 175.106 176.600 0.350 0.000 0.889 154 E CA -0.352 56.231 56.400 0.305 0.000 0.760 154 E CB 1.564 31.488 29.700 0.373 0.000 1.206 154 E HN 0.534 nan 8.360 nan 0.000 0.419 155 W N 2.022 123.495 121.300 0.287 0.000 2.170 155 W HA 0.052 4.712 4.660 -0.001 0.000 0.336 155 W C 1.358 177.913 176.519 0.061 0.000 1.283 155 W CA 0.186 57.663 57.345 0.219 0.000 1.224 155 W CB 0.334 29.886 29.460 0.153 0.000 1.132 155 W HN 0.383 nan 8.180 nan 0.000 0.571 156 H N 4.186 123.298 119.070 0.069 0.000 2.897 156 H HA -0.014 4.542 4.556 -0.001 0.000 0.347 156 H C -1.454 173.724 175.328 -0.250 0.000 1.068 156 H CA -0.540 55.203 56.048 -0.509 0.000 1.426 156 H CB 1.092 30.733 29.762 -0.201 0.000 1.410 156 H HN 0.132 nan 8.280 nan 0.000 0.597 157 P HA -0.110 nan 4.420 nan 0.000 0.218 157 P C 1.068 178.393 177.300 0.041 0.000 1.149 157 P CA 2.275 65.277 63.100 -0.164 0.000 0.817 157 P CB 0.381 31.941 31.700 -0.233 0.000 0.785 158 T N -7.927 106.782 114.554 0.258 0.000 3.048 158 T HA 0.039 4.388 4.350 -0.001 0.000 0.254 158 T C 0.727 175.496 174.700 0.116 0.000 0.942 158 T CA -0.103 62.097 62.100 0.166 0.000 0.931 158 T CB -0.773 68.172 68.868 0.128 0.000 1.220 158 T HN -0.010 nan 8.240 nan 0.000 0.503 159 H N 4.517 123.601 119.070 0.023 0.000 2.944 159 H HA 0.247 4.802 4.556 -0.001 0.000 0.278 159 H C -1.682 173.622 175.328 -0.040 0.000 1.083 159 H CA -1.521 54.403 56.048 -0.207 0.000 1.479 159 H CB 1.761 31.151 29.762 -0.619 0.000 1.486 159 H HN 0.165 nan 8.280 nan 0.000 0.493 160 P HA -0.067 nan 4.420 nan 0.000 0.230 160 P C 0.708 178.105 177.300 0.163 0.000 1.158 160 P CA 0.828 63.920 63.100 -0.013 0.000 0.769 160 P CB 0.245 31.870 31.700 -0.125 0.000 0.807 161 T N -5.270 109.359 114.554 0.125 0.000 3.288 161 T HA 0.230 4.579 4.350 -0.001 0.000 0.293 161 T C 0.123 174.645 174.700 -0.297 0.000 1.008 161 T CA -0.313 61.627 62.100 -0.265 0.000 0.929 161 T CB -0.614 67.826 68.868 -0.713 0.000 1.152 161 T HN -0.177 nan 8.240 nan 0.000 0.517 162 T N 2.723 117.348 114.554 0.118 0.000 2.792 162 T HA 0.670 5.020 4.350 -0.001 0.000 0.280 162 T C -0.275 174.469 174.700 0.073 0.000 0.990 162 T CA -0.624 61.457 62.100 -0.032 0.000 0.960 162 T CB 1.773 70.515 68.868 -0.210 0.000 0.939 162 T HN 0.462 nan 8.240 nan 0.000 0.439 163 V N 0.306 120.206 119.914 -0.023 0.000 2.680 163 V HA 1.008 5.127 4.120 -0.001 0.000 0.309 163 V C -0.251 175.943 176.094 0.167 0.000 1.052 163 V CA -1.439 60.819 62.300 -0.070 0.000 0.908 163 V CB 1.446 33.054 31.823 -0.358 0.000 1.001 163 V HN 1.013 nan 8.190 nan 0.000 0.431 164 A N 3.558 126.543 122.820 0.274 0.000 2.292 164 A HA 0.889 5.208 4.320 -0.001 0.000 0.319 164 A C -0.490 177.212 177.584 0.198 0.000 1.206 164 A CA -0.598 51.608 52.037 0.282 0.000 0.835 164 A CB 1.213 20.409 19.000 0.327 0.000 1.164 164 A HN 1.414 nan 8.150 nan 0.000 0.505 165 V N 1.454 121.496 119.914 0.214 0.000 2.709 165 V HA 0.782 4.902 4.120 -0.001 0.000 0.308 165 V C 0.573 176.799 176.094 0.219 0.000 1.062 165 V CA -0.216 62.223 62.300 0.231 0.000 0.901 165 V CB 1.967 33.977 31.823 0.311 0.000 1.003 165 V HN 1.215 nan 8.190 nan 0.000 0.425 166 G N 1.613 110.444 108.800 0.052 0.000 2.453 166 G HA2 0.738 4.697 3.960 -0.001 0.000 0.323 166 G HA3 0.738 4.697 3.960 -0.001 0.000 0.323 166 G C -0.468 174.176 174.900 -0.427 0.000 1.198 166 G CA -0.219 44.782 45.100 -0.166 0.000 0.959 166 G HN 0.978 nan 8.290 nan 0.000 0.482 167 S N -0.069 115.219 115.700 -0.686 0.000 2.677 167 S HA 0.431 4.901 4.470 -0.001 0.000 0.304 167 S C 1.061 175.409 174.600 -0.419 0.000 1.108 167 S CA -0.659 57.087 58.200 -0.758 0.000 0.944 167 S CB 2.121 64.524 63.200 -1.329 0.000 1.127 167 S HN 0.574 nan 8.310 nan 0.000 0.511 168 K N 0.822 121.011 120.400 -0.352 0.000 2.280 168 K HA 0.064 4.383 4.320 -0.001 0.000 0.202 168 K C 1.526 178.005 176.600 -0.201 0.000 1.047 168 K CA 1.705 57.854 56.287 -0.231 0.000 0.942 168 K CB -0.966 31.411 32.500 -0.205 0.000 0.739 168 K HN 0.793 nan 8.250 nan 0.000 0.457 169 G N -1.462 107.195 108.800 -0.238 0.000 3.042 169 G HA2 0.213 4.172 3.960 -0.001 0.000 0.212 169 G HA3 0.213 4.172 3.960 -0.001 0.000 0.212 169 G C 0.873 175.685 174.900 -0.147 0.000 1.166 169 G CA 0.160 45.165 45.100 -0.159 0.000 0.767 169 G HN 0.504 nan 8.290 nan 0.000 0.546 170 G N 0.043 108.722 108.800 -0.201 0.000 2.175 170 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 170 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 170 G C -0.033 174.738 174.900 -0.216 0.000 0.982 170 G CA 0.076 45.072 45.100 -0.173 0.000 0.641 170 G HN 0.418 nan 8.290 nan 0.000 0.527 171 D N 0.414 120.641 120.400 -0.287 0.000 2.382 171 D HA 0.513 5.152 4.640 -0.001 0.000 0.245 171 D C 0.757 176.826 176.300 -0.386 0.000 1.120 171 D CA 0.500 54.288 54.000 -0.353 0.000 0.890 171 D CB 1.117 41.826 40.800 -0.151 0.000 1.201 171 D HN 0.367 nan 8.370 nan 0.000 0.433 172 I N 2.210 122.546 120.570 -0.389 0.000 2.478 172 I HA 0.338 4.507 4.170 -0.001 0.000 0.287 172 I C -0.234 175.824 176.117 -0.098 0.000 1.042 172 I CA -0.745 60.480 61.300 -0.124 0.000 1.067 172 I CB 2.107 40.065 38.000 -0.070 0.000 1.233 172 I HN 0.126 nan 8.210 nan 0.000 0.431 173 I N 6.456 127.141 120.570 0.192 0.000 2.412 173 I HA 0.369 4.538 4.170 -0.001 0.000 0.296 173 I C -1.017 175.198 176.117 0.163 0.000 0.987 173 I CA -0.765 60.632 61.300 0.162 0.000 1.180 173 I CB 1.723 39.763 38.000 0.068 0.000 1.340 173 I HN 0.445 nan 8.210 nan 0.000 0.455 174 L N 8.242 129.507 121.223 0.070 0.000 2.265 174 L HA 0.309 4.649 4.340 -0.001 0.000 0.289 174 L C -1.803 175.129 176.870 0.104 0.000 1.033 174 L CA -0.334 54.474 54.840 -0.054 0.000 0.814 174 L CB 1.135 42.843 42.059 -0.585 0.000 1.203 174 L HN 0.718 nan 8.230 nan 0.000 0.423 175 W N 6.291 127.550 121.300 -0.069 0.000 2.554 175 W HA 0.268 4.928 4.660 -0.001 0.000 0.324 175 W C -0.499 175.982 176.519 -0.064 0.000 1.018 175 W CA -1.112 56.200 57.345 -0.056 0.000 1.243 175 W CB 1.113 30.558 29.460 -0.025 0.000 1.345 175 W HN 0.420 nan 8.180 nan 0.000 0.441 176 D N 4.959 125.181 120.400 -0.297 0.000 2.365 176 D HA -0.015 4.625 4.640 -0.001 0.000 0.237 176 D C 0.806 176.584 176.300 -0.871 0.000 1.190 176 D CA -0.195 53.479 54.000 -0.542 0.000 0.867 176 D CB 0.531 41.098 40.800 -0.388 0.000 1.050 176 D HN 0.513 nan 8.370 nan 0.000 0.491 177 Y N 1.603 121.231 120.300 -1.120 0.000 2.583 177 Y HA 0.145 4.695 4.550 -0.001 0.000 0.293 177 Y C 1.064 176.673 175.900 -0.484 0.000 1.157 177 Y CA 0.088 57.361 58.100 -1.379 0.000 1.315 177 Y CB -0.012 37.514 38.460 -1.558 0.000 1.021 177 Y HN 0.147 nan 8.280 nan 0.000 0.536 178 D N 0.264 120.418 120.400 -0.410 0.000 2.327 178 D HA 0.030 4.670 4.640 -0.001 0.000 0.205 178 D C -0.000 176.255 176.300 -0.075 0.000 0.989 178 D CA 0.520 54.442 54.000 -0.130 0.000 0.873 178 D CB 0.652 41.361 40.800 -0.151 0.000 0.955 178 D HN 0.217 nan 8.370 nan 0.000 0.515 179 V N 1.373 121.222 119.914 -0.109 0.000 2.495 179 V HA 0.245 4.364 4.120 -0.001 0.000 0.298 179 V C -0.507 175.592 176.094 0.008 0.000 1.031 179 V CA -0.865 61.410 62.300 -0.042 0.000 0.871 179 V CB 1.692 33.486 31.823 -0.048 0.000 0.988 179 V HN 0.043 nan 8.190 nan 0.000 0.432 180 Q N 5.439 125.259 119.800 0.033 0.000 2.286 180 Q HA -0.003 4.336 4.340 -0.001 0.000 0.290 180 Q C 0.526 176.558 176.000 0.053 0.000 1.049 180 Q CA 0.999 56.837 55.803 0.059 0.000 0.923 180 Q CB 0.110 28.870 28.738 0.037 0.000 1.183 180 Q HN 0.990 nan 8.270 nan 0.000 0.383 181 N N 1.864 120.611 118.700 0.079 0.000 2.778 181 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 181 N C -1.046 174.495 175.510 0.051 0.000 1.069 181 N CA 1.524 54.606 53.050 0.054 0.000 0.831 181 N CB -0.676 37.825 38.487 0.022 0.000 1.142 181 N HN 0.676 nan 8.380 nan 0.000 0.573 182 K N 1.332 121.769 120.400 0.062 0.000 2.187 182 K HA 0.193 4.513 4.320 -0.001 0.000 0.242 182 K C -0.502 176.136 176.600 0.064 0.000 1.179 182 K CA 0.280 56.581 56.287 0.023 0.000 1.097 182 K CB -0.231 32.245 32.500 -0.040 0.000 1.634 182 K HN 0.300 nan 8.250 nan 0.000 0.335 183 T N -1.562 113.034 114.554 0.070 0.000 2.893 183 T HA 0.440 4.789 4.350 -0.001 0.000 0.293 183 T C -0.346 174.391 174.700 0.062 0.000 1.027 183 T CA -0.799 61.356 62.100 0.091 0.000 0.988 183 T CB 1.804 70.741 68.868 0.115 0.000 1.043 183 T HN 0.071 nan 8.240 nan 0.000 0.461 184 S N 1.598 117.319 115.700 0.036 0.000 2.638 184 S HA 0.838 5.307 4.470 -0.001 0.000 0.298 184 S C -1.394 173.350 174.600 0.241 0.000 1.111 184 S CA -0.734 57.522 58.200 0.094 0.000 1.027 184 S CB 0.977 64.162 63.200 -0.025 0.000 1.064 184 S HN 0.735 nan 8.310 nan 0.000 0.525 185 F N 1.509 121.536 119.950 0.129 0.000 2.605 185 F HA 0.552 5.078 4.527 -0.001 0.000 0.320 185 F C -1.661 174.231 175.800 0.154 0.000 1.159 185 F CA -0.650 57.434 58.000 0.140 0.000 0.999 185 F CB 0.792 39.838 39.000 0.077 0.000 1.258 185 F HN 0.429 nan 8.300 nan 0.000 0.464 186 I N 5.750 126.178 120.570 -0.236 0.000 2.339 186 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 186 I C -0.338 175.604 176.117 -0.293 0.000 0.994 186 I CA -0.848 60.364 61.300 -0.145 0.000 1.191 186 I CB 1.375 39.299 38.000 -0.127 0.000 1.343 186 I HN 0.429 nan 8.210 nan 0.000 0.458 187 Q N 4.221 124.026 119.800 0.010 0.000 2.313 187 Q HA 0.266 4.606 4.340 -0.001 0.000 0.266 187 Q C 0.215 176.205 176.000 -0.017 0.000 0.989 187 Q CA 0.021 55.879 55.803 0.090 0.000 0.890 187 Q CB 1.724 30.561 28.738 0.165 0.000 1.200 187 Q HN 0.861 nan 8.270 nan 0.000 0.396 188 G N 2.014 110.797 108.800 -0.028 0.000 2.488 188 G HA2 0.497 4.457 3.960 -0.001 0.000 0.318 188 G HA3 0.497 4.457 3.960 -0.001 0.000 0.318 188 G C 0.051 174.942 174.900 -0.016 0.000 1.188 188 G CA -0.614 44.455 45.100 -0.052 0.000 0.944 188 G HN 0.536 nan 8.290 nan 0.000 0.495 189 M N 0.001 119.585 119.600 -0.027 0.000 1.782 189 M HA 0.292 4.772 4.480 -0.001 0.000 0.199 189 M C 1.731 178.028 176.300 -0.005 0.000 1.314 189 M CA 0.444 55.736 55.300 -0.013 0.000 0.877 189 M CB -0.069 32.518 32.600 -0.021 0.000 1.222 189 M HN 0.602 nan 8.290 nan 0.000 0.419 190 G N 0.071 108.875 108.800 0.007 0.000 2.393 190 G HA2 0.201 4.161 3.960 -0.001 0.000 0.268 190 G HA3 0.201 4.161 3.960 -0.001 0.000 0.268 190 G C -2.414 172.484 174.900 -0.003 0.000 1.472 190 G CA -0.703 44.402 45.100 0.009 0.000 1.059 190 G HN 0.433 nan 8.290 nan 0.000 0.555 191 P HA 0.205 nan 4.420 nan 0.000 0.270 191 P C 0.548 177.841 177.300 -0.012 0.000 1.223 191 P CA 1.161 64.246 63.100 -0.026 0.000 0.785 191 P CB 0.582 32.261 31.700 -0.035 0.000 0.923 192 G N 0.767 109.536 108.800 -0.051 0.000 2.160 192 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 192 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 192 G C 0.181 175.084 174.900 0.006 0.000 1.022 192 G CA 0.385 45.460 45.100 -0.041 0.000 0.741 192 G HN 0.637 nan 8.290 nan 0.000 0.508 193 D N 0.134 120.505 120.400 -0.048 0.000 2.772 193 D HA 0.553 5.193 4.640 -0.001 0.000 0.272 193 D C 1.269 177.510 176.300 -0.099 0.000 1.314 193 D CA 0.581 54.542 54.000 -0.065 0.000 0.835 193 D CB -0.302 40.466 40.800 -0.054 0.000 1.080 193 D HN 0.794 nan 8.370 nan 0.000 0.482 194 A N 0.575 123.327 122.820 -0.113 0.000 2.565 194 A HA 0.187 4.507 4.320 -0.001 0.000 0.237 194 A C 0.338 177.874 177.584 -0.080 0.000 1.053 194 A CA 0.124 52.093 52.037 -0.114 0.000 0.755 194 A CB -0.073 18.867 19.000 -0.100 0.000 0.980 194 A HN 0.392 nan 8.150 nan 0.000 0.506 195 I N 2.357 122.870 120.570 -0.095 0.000 2.496 195 I HA 0.142 4.311 4.170 -0.001 0.000 0.285 195 I C 1.677 177.791 176.117 -0.005 0.000 1.080 195 I CA 1.023 62.291 61.300 -0.054 0.000 1.404 195 I CB 1.344 39.294 38.000 -0.082 0.000 1.403 195 I HN 0.815 nan 8.210 nan 0.000 0.539 196 T N 0.937 115.518 114.554 0.044 0.000 2.985 196 T HA 0.482 4.831 4.350 -0.001 0.000 0.254 196 T C 0.534 175.295 174.700 0.100 0.000 1.021 196 T CA 0.105 62.257 62.100 0.087 0.000 0.957 196 T CB 0.238 69.192 68.868 0.144 0.000 1.047 196 T HN 0.746 nan 8.240 nan 0.000 0.511 197 G N 0.444 109.294 108.800 0.082 0.000 2.667 197 G HA2 0.599 4.558 3.960 -0.001 0.000 0.294 197 G HA3 0.599 4.558 3.960 -0.001 0.000 0.294 197 G C -1.935 173.005 174.900 0.067 0.000 1.467 197 G CA -0.938 44.219 45.100 0.096 0.000 0.852 197 G HN 0.269 nan 8.290 nan 0.000 0.521 198 M N 0.913 120.564 119.600 0.085 0.000 2.322 198 M HA 0.504 4.983 4.480 -0.001 0.000 0.285 198 M C -1.116 175.243 176.300 0.098 0.000 1.119 198 M CA -0.646 54.684 55.300 0.050 0.000 0.953 198 M CB 3.071 35.685 32.600 0.023 0.000 1.701 198 M HN 0.506 nan 8.290 nan 0.000 0.479 199 K N 2.643 123.101 120.400 0.097 0.000 2.553 199 K HA 0.542 4.861 4.320 -0.001 0.000 0.250 199 K C -1.675 175.041 176.600 0.193 0.000 0.953 199 K CA -0.504 55.898 56.287 0.191 0.000 0.800 199 K CB 1.637 34.251 32.500 0.191 0.000 1.243 199 K HN 0.467 nan 8.250 nan 0.000 0.435 200 F N 2.245 122.285 119.950 0.150 0.000 2.518 200 F HA 0.068 4.595 4.527 -0.001 0.000 0.359 200 F C 1.132 177.012 175.800 0.133 0.000 1.118 200 F CA 0.149 58.202 58.000 0.088 0.000 1.287 200 F CB 0.410 39.418 39.000 0.014 0.000 1.132 200 F HN 0.533 nan 8.300 nan 0.000 0.587 201 N N 2.870 121.695 118.700 0.208 0.000 2.442 201 N HA 0.021 4.760 4.740 -0.001 0.000 0.265 201 N C 0.762 176.339 175.510 0.112 0.000 1.138 201 N CA -0.184 52.983 53.050 0.194 0.000 0.956 201 N CB 0.809 39.285 38.487 -0.018 0.000 1.067 201 N HN 0.664 nan 8.380 nan 0.000 0.474 202 Q N 2.912 122.686 119.800 -0.043 0.000 2.167 202 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 202 Q C 0.532 176.463 176.000 -0.113 0.000 0.970 202 Q CA 1.312 57.022 55.803 -0.156 0.000 0.855 202 Q CB -0.256 28.300 28.738 -0.303 0.000 0.911 202 Q HN 0.565 nan 8.270 nan 0.000 0.438 203 F N 0.928 120.937 119.950 0.099 0.000 2.456 203 F HA 0.131 4.657 4.527 -0.001 0.000 0.298 203 F C 0.599 176.445 175.800 0.077 0.000 1.104 203 F CA 0.297 58.344 58.000 0.078 0.000 1.435 203 F CB -0.027 39.017 39.000 0.073 0.000 1.078 203 F HN 0.178 nan 8.300 nan 0.000 0.546 204 N N -0.592 118.248 118.700 0.233 0.000 2.621 204 N HA 0.051 4.790 4.740 -0.001 0.000 0.271 204 N C 0.295 175.905 175.510 0.168 0.000 1.181 204 N CA 0.066 53.221 53.050 0.176 0.000 0.805 204 N CB 0.678 39.251 38.487 0.144 0.000 1.351 204 N HN -0.003 nan 8.380 nan 0.000 0.539 205 T N -0.843 113.828 114.554 0.196 0.000 3.227 205 T HA 0.010 4.359 4.350 -0.001 0.000 0.257 205 T C 1.053 176.015 174.700 0.437 0.000 1.162 205 T CA 0.285 62.545 62.100 0.268 0.000 1.051 205 T CB -0.125 68.780 68.868 0.061 0.000 0.953 205 T HN 0.251 nan 8.240 nan 0.000 0.535 206 N N 1.273 120.171 118.700 0.330 0.000 2.398 206 N HA 0.082 4.822 4.740 -0.001 0.000 0.188 206 N C -0.055 175.572 175.510 0.195 0.000 1.122 206 N CA 0.100 53.391 53.050 0.401 0.000 0.866 206 N CB 0.150 38.795 38.487 0.264 0.000 0.970 206 N HN 0.660 nan 8.380 nan 0.000 0.462 207 Q N -0.005 119.808 119.800 0.021 0.000 2.375 207 Q HA 0.484 4.824 4.340 -0.001 0.000 0.271 207 Q C -1.006 174.752 176.000 -0.404 0.000 1.074 207 Q CA -0.549 55.091 55.803 -0.271 0.000 0.808 207 Q CB 2.887 31.491 28.738 -0.224 0.000 1.327 207 Q HN 0.051 nan 8.270 nan 0.000 0.441 208 L N 2.373 123.237 121.223 -0.599 0.000 2.362 208 L HA 0.525 4.864 4.340 -0.001 0.000 0.275 208 L C -1.048 175.538 176.870 -0.473 0.000 0.998 208 L CA -0.804 53.703 54.840 -0.556 0.000 0.820 208 L CB 1.239 42.924 42.059 -0.624 0.000 1.270 208 L HN 0.587 nan 8.230 nan 0.000 0.415 209 F N 2.903 122.750 119.950 -0.172 0.000 2.472 209 F HA 0.311 4.838 4.527 -0.001 0.000 0.364 209 F C 0.223 175.941 175.800 -0.137 0.000 1.090 209 F CA -0.323 57.594 58.000 -0.139 0.000 1.188 209 F CB 0.984 39.889 39.000 -0.159 0.000 1.105 209 F HN 0.002 nan 8.300 nan 0.000 0.536 210 V N 2.797 122.733 119.914 0.037 0.000 2.531 210 V HA 0.402 4.521 4.120 -0.001 0.000 0.301 210 V C -0.544 175.560 176.094 0.018 0.000 1.034 210 V CA -0.937 61.358 62.300 -0.007 0.000 0.865 210 V CB 1.929 33.709 31.823 -0.072 0.000 0.995 210 V HN 0.752 nan 8.190 nan 0.000 0.424 211 S N 2.948 118.665 115.700 0.029 0.000 2.437 211 S HA 0.793 5.262 4.470 -0.001 0.000 0.305 211 S C -0.411 174.231 174.600 0.070 0.000 1.109 211 S CA -0.502 57.733 58.200 0.058 0.000 1.099 211 S CB 1.645 64.894 63.200 0.082 0.000 1.004 211 S HN 0.759 nan 8.310 nan 0.000 0.475 212 S N 2.719 118.468 115.700 0.081 0.000 2.570 212 S HA 0.568 5.037 4.470 -0.001 0.000 0.286 212 S C 0.944 175.591 174.600 0.078 0.000 1.099 212 S CA -1.032 57.196 58.200 0.046 0.000 0.913 212 S CB 0.897 64.093 63.200 -0.008 0.000 1.085 212 S HN 0.748 nan 8.310 nan 0.000 0.480 213 I N 2.337 122.912 120.570 0.008 0.000 2.113 213 I HA -0.104 4.065 4.170 -0.001 0.000 0.238 213 I C 2.389 178.437 176.117 -0.114 0.000 1.070 213 I CA 1.255 62.514 61.300 -0.068 0.000 1.332 213 I CB -0.173 37.655 38.000 -0.287 0.000 1.044 213 I HN 0.631 nan 8.210 nan 0.000 0.402 214 R N 0.135 120.550 120.500 -0.142 0.000 2.246 214 R HA 0.065 4.404 4.340 -0.001 0.000 0.199 214 R C 1.903 178.126 176.300 -0.128 0.000 0.984 214 R CA 0.722 56.695 56.100 -0.211 0.000 1.015 214 R CB 0.016 30.221 30.300 -0.158 0.000 0.930 214 R HN 0.384 nan 8.270 nan 0.000 0.475 215 G N -0.021 108.742 108.800 -0.061 0.000 3.126 215 G HA2 0.361 4.320 3.960 -0.001 0.000 0.224 215 G HA3 0.361 4.320 3.960 -0.001 0.000 0.224 215 G C 0.534 175.440 174.900 0.010 0.000 1.142 215 G CA 0.367 45.447 45.100 -0.034 0.000 0.759 215 G HN 0.355 nan 8.290 nan 0.000 0.550 216 A N -0.294 122.566 122.820 0.065 0.000 5.798 216 A HA -0.172 4.147 4.320 -0.001 0.000 0.300 216 A C 0.583 178.207 177.584 0.067 0.000 1.909 216 A CA 1.345 53.480 52.037 0.163 0.000 0.724 216 A CB -1.683 17.429 19.000 0.186 0.000 1.265 216 A HN 0.770 nan 8.150 nan 0.000 0.385 217 T N 1.134 115.671 114.554 -0.030 0.000 2.756 217 T HA 0.644 4.994 4.350 -0.001 0.000 0.290 217 T C -0.345 174.427 174.700 0.120 0.000 0.985 217 T CA 0.607 62.686 62.100 -0.035 0.000 0.955 217 T CB 1.043 69.777 68.868 -0.222 0.000 0.930 217 T HN 0.960 nan 8.240 nan 0.000 0.451 218 T N 3.054 117.699 114.554 0.152 0.000 2.900 218 T HA 0.500 4.849 4.350 -0.001 0.000 0.303 218 T C -0.883 173.947 174.700 0.215 0.000 1.142 218 T CA -0.743 61.480 62.100 0.206 0.000 1.007 218 T CB 1.583 70.484 68.868 0.054 0.000 1.156 218 T HN 0.397 nan 8.240 nan 0.000 0.490 219 L N 2.981 124.339 121.223 0.225 0.000 2.255 219 L HA 0.498 4.838 4.340 -0.001 0.000 0.289 219 L C -0.091 176.699 176.870 -0.133 0.000 1.046 219 L CA -0.607 54.219 54.840 -0.025 0.000 0.816 219 L CB 0.271 42.342 42.059 0.020 0.000 1.197 219 L HN 0.421 nan 8.230 nan 0.000 0.427 220 R N 2.662 123.021 120.500 -0.235 0.000 2.797 220 R HA 0.492 4.832 4.340 -0.001 0.000 0.251 220 R C -1.234 174.862 176.300 -0.341 0.000 1.107 220 R CA -0.799 55.151 56.100 -0.250 0.000 1.084 220 R CB 1.466 31.611 30.300 -0.258 0.000 1.205 220 R HN 0.528 nan 8.270 nan 0.000 0.515 221 D N -1.153 119.069 120.400 -0.297 0.000 2.527 221 D HA 0.275 4.914 4.640 -0.001 0.000 0.233 221 D C -0.149 175.997 176.300 -0.258 0.000 1.063 221 D CA -0.548 53.295 54.000 -0.262 0.000 0.880 221 D CB 1.037 41.773 40.800 -0.106 0.000 1.457 221 D HN 0.341 nan 8.370 nan 0.000 0.475 222 F N 0.751 120.697 119.950 -0.007 0.000 2.802 222 F HA 0.033 4.560 4.527 -0.001 0.000 0.300 222 F C 2.074 177.895 175.800 0.035 0.000 1.168 222 F CA 0.118 58.127 58.000 0.015 0.000 1.433 222 F CB 0.320 39.348 39.000 0.046 0.000 1.115 222 F HN 0.245 nan 8.300 nan 0.000 0.582 223 S N -0.764 115.028 115.700 0.152 0.000 2.406 223 S HA 0.188 4.658 4.470 -0.001 0.000 0.224 223 S C 1.883 176.533 174.600 0.084 0.000 1.030 223 S CA 0.923 59.190 58.200 0.112 0.000 0.958 223 S CB 0.159 63.403 63.200 0.073 0.000 0.811 223 S HN 0.506 nan 8.310 nan 0.000 0.489 224 G N 0.799 109.620 108.800 0.036 0.000 2.370 224 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.174 224 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.174 224 G C -0.001 174.887 174.900 -0.019 0.000 1.002 224 G CA -0.223 44.884 45.100 0.011 0.000 0.730 224 G HN 0.377 nan 8.290 nan 0.000 0.497 225 S N 0.134 115.817 115.700 -0.027 0.000 2.564 225 S HA 0.465 4.934 4.470 -0.001 0.000 0.278 225 S C 0.575 175.138 174.600 -0.063 0.000 1.333 225 S CA -0.169 58.009 58.200 -0.036 0.000 1.048 225 S CB 2.067 65.249 63.200 -0.029 0.000 0.900 225 S HN 0.553 nan 8.310 nan 0.000 0.505 226 V N 4.935 124.817 119.914 -0.053 0.000 2.368 226 V HA 0.196 4.316 4.120 -0.001 0.000 0.266 226 V C 0.828 176.886 176.094 -0.061 0.000 1.045 226 V CA -0.069 62.195 62.300 -0.060 0.000 0.899 226 V CB 0.402 32.196 31.823 -0.048 0.000 1.006 226 V HN 0.827 nan 8.190 nan 0.000 0.470 227 I N 2.975 123.501 120.570 -0.073 0.000 2.429 227 I HA 0.093 4.263 4.170 -0.001 0.000 0.247 227 I C 1.061 177.129 176.117 -0.082 0.000 1.099 227 I CA 0.916 62.174 61.300 -0.070 0.000 1.422 227 I CB 0.273 38.227 38.000 -0.076 0.000 1.112 227 I HN 0.605 nan 8.210 nan 0.000 0.430 228 Q N 0.587 120.331 119.800 -0.094 0.000 2.268 228 Q HA 0.416 4.756 4.340 -0.001 0.000 0.266 228 Q C -1.647 174.225 176.000 -0.213 0.000 1.006 228 Q CA -0.436 55.248 55.803 -0.199 0.000 0.824 228 Q CB 2.483 31.049 28.738 -0.287 0.000 1.306 228 Q HN -0.085 nan 8.270 nan 0.000 0.424 229 V N 5.194 124.962 119.914 -0.244 0.000 2.509 229 V HA 0.310 4.430 4.120 -0.001 0.000 0.284 229 V C -0.100 175.816 176.094 -0.297 0.000 1.047 229 V CA 0.163 62.373 62.300 -0.150 0.000 0.952 229 V CB 0.979 32.752 31.823 -0.083 0.000 0.988 229 V HN 0.853 nan 8.190 nan 0.000 0.469 230 F N 2.046 121.975 119.950 -0.035 0.000 2.602 230 F HA 0.643 5.169 4.527 -0.001 0.000 0.284 230 F C 0.984 176.728 175.800 -0.094 0.000 1.111 230 F CA 0.721 58.690 58.000 -0.052 0.000 1.405 230 F CB 0.426 39.393 39.000 -0.055 0.000 1.121 230 F HN 0.584 nan 8.300 nan 0.000 0.603 231 A N -0.177 122.668 122.820 0.042 0.000 2.609 231 A HA 0.681 5.001 4.320 -0.001 0.000 0.291 231 A C -1.228 176.384 177.584 0.046 0.000 1.096 231 A CA -0.643 51.384 52.037 -0.017 0.000 0.684 231 A CB 1.760 20.580 19.000 -0.300 0.000 1.282 231 A HN -0.015 nan 8.150 nan 0.000 0.412 232 K N -0.316 120.165 120.400 0.136 0.000 2.480 232 K HA 0.801 5.121 4.320 -0.001 0.000 0.258 232 K C -1.472 175.200 176.600 0.120 0.000 0.990 232 K CA -0.377 55.972 56.287 0.103 0.000 0.857 232 K CB 2.479 35.004 32.500 0.042 0.000 1.384 232 K HN 0.702 nan 8.250 nan 0.000 0.446 233 T N 1.212 115.752 114.554 -0.023 0.000 2.952 233 T HA 0.254 4.603 4.350 -0.001 0.000 0.305 233 T C -0.967 173.588 174.700 -0.241 0.000 1.064 233 T CA -0.526 61.445 62.100 -0.215 0.000 1.008 233 T CB 1.521 70.200 68.868 -0.314 0.000 1.078 233 T HN 0.627 nan 8.240 nan 0.000 0.459 234 D N 0.599 120.842 120.400 -0.261 0.000 2.504 234 D HA 0.114 4.753 4.640 -0.001 0.000 0.276 234 D C 0.513 176.646 176.300 -0.278 0.000 1.073 234 D CA 0.053 53.918 54.000 -0.225 0.000 0.905 234 D CB 0.557 41.291 40.800 -0.110 0.000 1.350 234 D HN 0.513 nan 8.370 nan 0.000 0.496 235 S N -0.528 115.023 115.700 -0.249 0.000 2.508 235 S HA 0.217 4.687 4.470 -0.001 0.000 0.284 235 S C 0.087 174.588 174.600 -0.165 0.000 1.192 235 S CA -0.838 57.277 58.200 -0.143 0.000 1.070 235 S CB 0.905 64.109 63.200 0.008 0.000 1.004 235 S HN 0.237 nan 8.310 nan 0.000 0.493 236 W N 1.283 122.597 121.300 0.022 0.000 2.848 236 W HA 0.013 4.672 4.660 -0.001 0.000 0.241 236 W C 1.055 177.703 176.519 0.215 0.000 1.289 236 W CA 0.541 57.950 57.345 0.105 0.000 1.396 236 W CB -0.265 29.236 29.460 0.068 0.000 1.138 236 W HN 0.910 nan 8.180 nan 0.000 0.677 237 D N -1.191 119.395 120.400 0.310 0.000 2.349 237 D HA -0.070 4.570 4.640 -0.001 0.000 0.224 237 D C 0.091 176.528 176.300 0.229 0.000 1.029 237 D CA 0.450 54.606 54.000 0.261 0.000 0.879 237 D CB -0.488 40.429 40.800 0.196 0.000 0.906 237 D HN 0.273 nan 8.370 nan 0.000 0.528 238 Y N -2.327 117.992 120.300 0.032 0.000 2.565 238 Y HA 0.529 5.078 4.550 -0.001 0.000 0.330 238 Y C -2.085 173.779 175.900 -0.059 0.000 1.150 238 Y CA -2.336 55.635 58.100 -0.216 0.000 1.055 238 Y CB 0.179 38.466 38.460 -0.288 0.000 1.337 238 Y HN -0.012 nan 8.280 nan 0.000 0.457 239 W N 1.237 122.429 121.300 -0.181 0.000 3.047 239 W HA 0.797 5.457 4.660 -0.001 0.000 0.341 239 W C -2.378 173.981 176.519 -0.268 0.000 1.225 239 W CA -2.009 55.166 57.345 -0.283 0.000 1.150 239 W CB 0.759 30.146 29.460 -0.122 0.000 1.470 239 W HN 0.558 nan 8.180 nan 0.000 0.578 240 Y N 0.621 121.081 120.300 0.266 0.000 2.308 240 Y HA 0.422 4.972 4.550 -0.001 0.000 0.329 240 Y C 0.718 176.741 175.900 0.206 0.000 1.111 240 Y CA -0.487 57.710 58.100 0.161 0.000 1.179 240 Y CB 1.391 39.919 38.460 0.113 0.000 1.201 240 Y HN 0.649 nan 8.280 nan 0.000 0.483 241 C N 0.595 120.056 119.300 0.268 0.000 3.491 241 C HA 0.405 4.865 4.460 -0.001 0.000 0.298 241 C C -0.255 174.823 174.990 0.147 0.000 1.424 241 C CA -0.713 58.427 59.018 0.204 0.000 1.772 241 C CB -1.411 26.400 27.740 0.118 0.000 2.447 241 C HN 0.924 nan 8.230 nan 0.000 0.670 242 C N -0.268 119.108 119.300 0.128 0.000 3.303 242 C HA 0.813 5.272 4.460 -0.001 0.000 0.340 242 C C -1.116 173.888 174.990 0.023 0.000 1.274 242 C CA -0.745 58.319 59.018 0.076 0.000 1.234 242 C CB 0.536 28.295 27.740 0.031 0.000 1.532 242 C HN 0.288 nan 8.230 nan 0.000 0.483 243 V N -1.110 118.804 119.914 0.000 0.000 2.971 243 V HA 0.949 5.068 4.120 -0.001 0.000 0.309 243 V C -1.413 174.647 176.094 -0.057 0.000 1.130 243 V CA -0.103 62.162 62.300 -0.058 0.000 0.964 243 V CB 1.856 33.643 31.823 -0.060 0.000 1.029 243 V HN 1.214 nan 8.190 nan 0.000 0.427 244 D N 0.908 121.260 120.400 -0.079 0.000 2.661 244 D HA 0.741 5.381 4.640 -0.001 0.000 0.228 244 D C -1.217 175.085 176.300 0.004 0.000 1.210 244 D CA -0.115 53.892 54.000 0.011 0.000 0.826 244 D CB 2.533 43.387 40.800 0.090 0.000 1.542 244 D HN 1.156 nan 8.370 nan 0.000 0.447 245 V N -0.360 119.473 119.914 -0.136 0.000 2.789 245 V HA 0.841 4.960 4.120 -0.001 0.000 0.311 245 V C -0.672 175.082 176.094 -0.567 0.000 1.073 245 V CA -0.679 61.357 62.300 -0.439 0.000 0.921 245 V CB 1.653 33.006 31.823 -0.783 0.000 1.009 245 V HN 0.460 nan 8.190 nan 0.000 0.426 246 S N 2.555 117.660 115.700 -0.991 0.000 2.474 246 S HA 0.537 5.007 4.470 -0.001 0.000 0.321 246 S C 0.553 174.885 174.600 -0.446 0.000 1.080 246 S CA -0.325 57.379 58.200 -0.827 0.000 1.106 246 S CB 1.554 63.992 63.200 -1.271 0.000 0.984 246 S HN 0.763 nan 8.310 nan 0.000 0.464 247 V N 5.047 124.801 119.914 -0.267 0.000 2.323 247 V HA -0.107 4.012 4.120 -0.001 0.000 0.244 247 V C 2.573 178.641 176.094 -0.043 0.000 1.041 247 V CA 2.343 64.580 62.300 -0.106 0.000 1.025 247 V CB -0.809 30.945 31.823 -0.115 0.000 0.656 247 V HN 0.987 nan 8.190 nan 0.000 0.451 248 S N 0.477 116.132 115.700 -0.075 0.000 2.399 248 S HA -0.249 4.220 4.470 -0.001 0.000 0.231 248 S C 1.955 176.534 174.600 -0.035 0.000 1.022 248 S CA 1.566 59.746 58.200 -0.033 0.000 0.983 248 S CB -0.395 62.780 63.200 -0.042 0.000 0.803 248 S HN 0.587 nan 8.310 nan 0.000 0.480 249 R N 0.643 121.084 120.500 -0.099 0.000 2.393 249 R HA 0.144 4.484 4.340 -0.001 0.000 0.244 249 R C -0.207 176.055 176.300 -0.064 0.000 0.920 249 R CA -0.077 55.984 56.100 -0.066 0.000 1.076 249 R CB -0.081 30.173 30.300 -0.076 0.000 1.119 249 R HN 0.199 nan 8.270 nan 0.000 0.524 250 Q N 0.805 120.565 119.800 -0.066 0.000 2.423 250 Q HA -0.214 4.125 4.340 -0.001 0.000 0.332 250 Q C -0.666 175.313 176.000 -0.035 0.000 1.355 250 Q CA 1.728 57.522 55.803 -0.016 0.000 0.947 250 Q CB -1.562 27.208 28.738 0.054 0.000 1.189 250 Q HN 0.558 nan 8.270 nan 0.000 0.418 251 M N -2.337 117.167 119.600 -0.160 0.000 2.644 251 M HA 0.749 5.228 4.480 -0.001 0.000 0.273 251 M C -1.430 174.732 176.300 -0.231 0.000 1.253 251 M CA -1.195 54.028 55.300 -0.128 0.000 0.852 251 M CB 2.350 34.936 32.600 -0.023 0.000 1.708 251 M HN 0.079 nan 8.290 nan 0.000 0.471 252 L N 1.361 122.512 121.223 -0.121 0.000 2.319 252 L HA 1.055 5.395 4.340 -0.001 0.000 0.267 252 L C -1.497 175.385 176.870 0.021 0.000 1.011 252 L CA -0.430 54.299 54.840 -0.186 0.000 0.818 252 L CB 2.125 43.871 42.059 -0.523 0.000 1.316 252 L HN 1.030 nan 8.230 nan 0.000 0.432 253 A N 1.597 124.416 122.820 -0.002 0.000 2.427 253 A HA 0.788 5.108 4.320 -0.001 0.000 0.298 253 A C -1.091 176.416 177.584 -0.128 0.000 1.036 253 A CA -0.396 51.593 52.037 -0.079 0.000 0.701 253 A CB 1.679 20.533 19.000 -0.245 0.000 1.250 253 A HN 0.615 nan 8.150 nan 0.000 0.412 254 T N 0.827 115.323 114.554 -0.097 0.000 2.912 254 T HA 0.739 5.088 4.350 -0.001 0.000 0.299 254 T C 0.080 174.823 174.700 0.071 0.000 1.052 254 T CA -0.233 61.843 62.100 -0.040 0.000 0.996 254 T CB 2.000 70.789 68.868 -0.132 0.000 1.070 254 T HN 1.219 nan 8.240 nan 0.000 0.465 255 G N 1.242 110.105 108.800 0.106 0.000 2.420 255 G HA2 0.647 4.606 3.960 -0.001 0.000 0.331 255 G HA3 0.647 4.606 3.960 -0.001 0.000 0.331 255 G C -1.122 173.858 174.900 0.134 0.000 1.168 255 G CA -0.811 44.342 45.100 0.089 0.000 0.936 255 G HN 0.796 nan 8.290 nan 0.000 0.479 256 D N -1.212 119.184 120.400 -0.007 0.000 2.449 256 D HA 0.378 5.018 4.640 -0.001 0.000 0.250 256 D C 1.382 177.516 176.300 -0.276 0.000 1.050 256 D CA -0.118 53.757 54.000 -0.209 0.000 1.024 256 D CB 1.321 41.884 40.800 -0.395 0.000 1.218 256 D HN 0.295 nan 8.370 nan 0.000 0.566 257 S N -1.518 113.878 115.700 -0.506 0.000 2.555 257 S HA -0.123 4.347 4.470 -0.001 0.000 0.230 257 S C 1.574 175.935 174.600 -0.399 0.000 0.978 257 S CA 1.039 58.868 58.200 -0.619 0.000 0.934 257 S CB -1.106 61.227 63.200 -1.444 0.000 0.766 257 S HN 0.708 nan 8.310 nan 0.000 0.533 258 T N -3.168 111.208 114.554 -0.297 0.000 3.037 258 T HA 0.509 4.858 4.350 -0.001 0.000 0.252 258 T C 1.477 176.101 174.700 -0.127 0.000 1.073 258 T CA 0.658 62.639 62.100 -0.197 0.000 1.091 258 T CB 0.034 68.787 68.868 -0.192 0.000 0.935 258 T HN 1.103 nan 8.240 nan 0.000 0.488 259 G N 1.215 109.947 108.800 -0.113 0.000 2.151 259 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.140 259 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.140 259 G C -0.094 174.804 174.900 -0.004 0.000 1.020 259 G CA -0.725 44.363 45.100 -0.021 0.000 0.688 259 G HN 0.588 nan 8.290 nan 0.000 0.500 260 R N -0.364 120.097 120.500 -0.065 0.000 2.428 260 R HA 0.640 4.979 4.340 -0.001 0.000 0.294 260 R C -0.636 175.656 176.300 -0.013 0.000 1.000 260 R CA -0.786 55.279 56.100 -0.058 0.000 0.960 260 R CB 1.786 32.014 30.300 -0.120 0.000 1.076 260 R HN 0.160 nan 8.270 nan 0.000 0.475 261 L N 3.854 125.077 121.223 0.000 0.000 2.282 261 L HA 0.356 4.696 4.340 -0.001 0.000 0.288 261 L C -0.982 175.938 176.870 0.084 0.000 1.033 261 L CA -0.199 54.645 54.840 0.007 0.000 0.807 261 L CB 1.144 43.136 42.059 -0.112 0.000 1.209 261 L HN 0.498 nan 8.230 nan 0.000 0.423 262 L N 5.679 126.953 121.223 0.085 0.000 2.272 262 L HA 0.452 4.792 4.340 -0.001 0.000 0.289 262 L C -1.291 175.610 176.870 0.051 0.000 1.032 262 L CA -0.760 54.135 54.840 0.092 0.000 0.810 262 L CB 1.391 43.521 42.059 0.118 0.000 1.205 262 L HN 0.532 nan 8.230 nan 0.000 0.422 263 L N 5.651 126.932 121.223 0.097 0.000 2.322 263 L HA 0.622 4.961 4.340 -0.001 0.000 0.281 263 L C -0.731 176.155 176.870 0.026 0.000 1.014 263 L CA -0.213 54.662 54.840 0.058 0.000 0.815 263 L CB 1.780 43.886 42.059 0.078 0.000 1.247 263 L HN 0.417 nan 8.230 nan 0.000 0.421 264 L N 1.717 122.936 121.223 -0.007 0.000 2.424 264 L HA 0.800 5.140 4.340 -0.001 0.000 0.258 264 L C 0.471 177.297 176.870 -0.073 0.000 0.995 264 L CA -0.441 54.362 54.840 -0.061 0.000 0.821 264 L CB 1.856 43.950 42.059 0.058 0.000 1.383 264 L HN 0.604 nan 8.230 nan 0.000 0.410 265 G N 0.497 109.168 108.800 -0.215 0.000 2.572 265 G HA2 0.409 4.368 3.960 -0.001 0.000 0.261 265 G HA3 0.409 4.368 3.960 -0.001 0.000 0.261 265 G C 0.703 175.693 174.900 0.149 0.000 1.197 265 G CA -0.523 44.560 45.100 -0.029 0.000 0.870 265 G HN 0.666 nan 8.290 nan 0.000 0.548 266 L N 0.101 121.432 121.223 0.181 0.000 2.362 266 L HA -0.042 4.298 4.340 -0.001 0.000 0.219 266 L C 2.393 179.444 176.870 0.301 0.000 1.134 266 L CA 1.404 56.420 54.840 0.294 0.000 0.807 266 L CB -0.199 41.991 42.059 0.219 0.000 0.927 266 L HN 0.793 nan 8.230 nan 0.000 0.447 267 D N -1.200 119.330 120.400 0.217 0.000 2.277 267 D HA -0.038 4.601 4.640 -0.001 0.000 0.208 267 D C 1.533 177.878 176.300 0.075 0.000 0.962 267 D CA 1.039 55.124 54.000 0.142 0.000 0.865 267 D CB 0.140 41.029 40.800 0.147 0.000 0.939 267 D HN 0.214 nan 8.370 nan 0.000 0.510 268 G N -0.355 108.512 108.800 0.112 0.000 2.296 268 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.188 268 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.188 268 G C 0.127 175.068 174.900 0.069 0.000 1.000 268 G CA -0.076 45.025 45.100 0.001 0.000 0.672 268 G HN 0.820 nan 8.290 nan 0.000 0.483 269 H N 0.761 119.860 119.070 0.050 0.000 2.764 269 H HA 0.696 5.251 4.556 -0.001 0.000 0.341 269 H C 0.204 175.574 175.328 0.069 0.000 1.072 269 H CA 0.136 56.211 56.048 0.046 0.000 1.444 269 H CB 0.862 30.646 29.762 0.037 0.000 1.458 269 H HN 0.233 nan 8.280 nan 0.000 0.572 270 E N 3.274 123.473 120.200 -0.001 0.000 2.344 270 E HA 0.055 4.404 4.350 -0.001 0.000 0.270 270 E C 0.257 176.831 176.600 -0.045 0.000 1.021 270 E CA -0.019 56.360 56.400 -0.035 0.000 0.887 270 E CB 0.644 30.357 29.700 0.021 0.000 0.997 270 E HN 0.795 nan 8.360 nan 0.000 0.429 271 I N 3.644 124.181 120.570 -0.056 0.000 3.565 271 I HA 0.162 4.331 4.170 -0.001 0.000 0.287 271 I C 0.236 176.444 176.117 0.153 0.000 1.193 271 I CA 0.056 61.380 61.300 0.040 0.000 1.402 271 I CB 0.546 38.550 38.000 0.007 0.000 1.284 271 I HN 0.368 nan 8.210 nan 0.000 0.454 272 F N 1.516 121.438 119.950 -0.047 0.000 2.628 272 F HA 0.479 5.005 4.527 -0.001 0.000 0.309 272 F C -0.911 174.850 175.800 -0.065 0.000 1.108 272 F CA -0.732 57.235 58.000 -0.055 0.000 0.971 272 F CB 1.631 40.587 39.000 -0.074 0.000 1.279 272 F HN -0.301 nan 8.300 nan 0.000 0.441 273 K N 4.914 124.961 120.400 -0.589 0.000 2.762 273 K HA 0.387 4.707 4.320 -0.001 0.000 0.272 273 K C -1.946 174.326 176.600 -0.547 0.000 1.093 273 K CA -0.266 55.805 56.287 -0.361 0.000 1.048 273 K CB 1.166 33.565 32.500 -0.170 0.000 1.304 273 K HN 0.748 nan 8.250 nan 0.000 0.511 274 E N 1.811 121.712 120.200 -0.497 0.000 2.356 274 E HA 0.231 4.581 4.350 -0.001 0.000 0.275 274 E C -1.763 174.762 176.600 -0.124 0.000 0.904 274 E CA -0.758 55.433 56.400 -0.349 0.000 0.757 274 E CB 1.869 31.286 29.700 -0.471 0.000 1.232 274 E HN 0.312 nan 8.360 nan 0.000 0.442 275 K N 3.753 124.092 120.400 -0.101 0.000 2.278 275 K HA 0.161 4.481 4.320 -0.001 0.000 0.289 275 K C 0.262 176.853 176.600 -0.015 0.000 1.080 275 K CA 0.184 56.438 56.287 -0.056 0.000 0.934 275 K CB 0.080 32.544 32.500 -0.061 0.000 1.093 275 K HN 0.551 nan 8.250 nan 0.000 0.459 276 L N 3.264 124.477 121.223 -0.017 0.000 2.463 276 L HA 0.119 4.458 4.340 -0.001 0.000 0.219 276 L C 0.669 177.468 176.870 -0.117 0.000 1.088 276 L CA 0.107 54.920 54.840 -0.045 0.000 0.849 276 L CB -0.004 41.895 42.059 -0.267 0.000 1.012 276 L HN 0.593 nan 8.230 nan 0.000 0.468 277 H N -0.355 118.746 119.070 0.051 0.000 2.690 277 H HA 0.270 4.825 4.556 -0.001 0.000 0.368 277 H C -0.036 175.291 175.328 -0.001 0.000 1.150 277 H CA -0.547 55.521 56.048 0.034 0.000 1.174 277 H CB 2.035 31.804 29.762 0.011 0.000 1.684 277 H HN -0.126 nan 8.280 nan 0.000 0.538 278 K N 0.714 121.192 120.400 0.130 0.000 2.504 278 K HA 0.237 4.557 4.320 -0.001 0.000 0.195 278 K C 0.362 176.980 176.600 0.030 0.000 1.036 278 K CA 0.421 56.743 56.287 0.057 0.000 0.984 278 K CB 0.521 33.049 32.500 0.046 0.000 0.788 278 K HN 0.490 nan 8.250 nan 0.000 0.488 279 A N 0.814 123.655 122.820 0.036 0.000 2.557 279 A HA 0.271 4.590 4.320 -0.001 0.000 0.292 279 A C -1.326 176.222 177.584 -0.060 0.000 1.139 279 A CA -0.902 51.120 52.037 -0.025 0.000 0.665 279 A CB 0.603 19.587 19.000 -0.027 0.000 1.285 279 A HN 0.063 nan 8.150 nan 0.000 0.433 280 K N 0.644 120.980 120.400 -0.105 0.000 2.513 280 K HA 0.113 4.433 4.320 -0.001 0.000 0.275 280 K C -0.632 175.881 176.600 -0.145 0.000 1.025 280 K CA 0.315 56.519 56.287 -0.138 0.000 1.125 280 K CB -0.105 32.319 32.500 -0.127 0.000 0.843 280 K HN 0.417 nan 8.250 nan 0.000 0.486 281 V N 6.006 125.840 119.914 -0.134 0.000 2.387 281 V HA -0.027 4.093 4.120 -0.001 0.000 0.260 281 V C 1.590 177.625 176.094 -0.099 0.000 1.054 281 V CA 0.307 62.515 62.300 -0.153 0.000 0.967 281 V CB 0.533 32.308 31.823 -0.079 0.000 1.036 281 V HN 1.044 nan 8.190 nan 0.000 0.481 282 T N 1.110 115.597 114.554 -0.111 0.000 3.014 282 T HA 0.011 4.361 4.350 -0.001 0.000 0.263 282 T C 0.540 175.266 174.700 0.045 0.000 1.078 282 T CA 0.726 62.805 62.100 -0.035 0.000 1.135 282 T CB -0.009 68.821 68.868 -0.063 0.000 0.895 282 T HN 0.686 nan 8.240 nan 0.000 0.480 283 H N -0.257 118.736 119.070 -0.128 0.000 3.079 283 H HA 0.630 5.185 4.556 -0.001 0.000 0.356 283 H C -1.834 173.424 175.328 -0.115 0.000 1.221 283 H CA -0.320 55.659 56.048 -0.115 0.000 1.185 283 H CB 1.746 31.392 29.762 -0.193 0.000 1.882 283 H HN 0.359 nan 8.280 nan 0.000 0.543 284 A N 3.565 126.002 122.820 -0.638 0.000 2.437 284 A HA 0.541 4.861 4.320 -0.001 0.000 0.293 284 A C -1.331 175.916 177.584 -0.563 0.000 1.038 284 A CA -0.592 51.171 52.037 -0.457 0.000 0.708 284 A CB 1.483 20.290 19.000 -0.321 0.000 1.251 284 A HN 0.670 nan 8.150 nan 0.000 0.409 285 E N 2.168 122.172 120.200 -0.327 0.000 2.256 285 E HA 0.592 4.941 4.350 -0.001 0.000 0.268 285 E C -1.546 175.042 176.600 -0.021 0.000 0.877 285 E CA -0.580 55.766 56.400 -0.090 0.000 0.757 285 E CB 1.098 30.927 29.700 0.215 0.000 1.183 285 E HN 0.504 nan 8.360 nan 0.000 0.418 286 F N 2.781 122.766 119.950 0.059 0.000 2.495 286 F HA 0.112 4.638 4.527 -0.001 0.000 0.365 286 F C 1.299 177.103 175.800 0.006 0.000 1.090 286 F CA -0.310 57.700 58.000 0.016 0.000 1.235 286 F CB 0.433 39.403 39.000 -0.049 0.000 1.119 286 F HN 0.359 nan 8.300 nan 0.000 0.562 287 N N 5.448 124.133 118.700 -0.025 0.000 2.438 287 N HA 0.045 4.784 4.740 -0.001 0.000 0.267 287 N C -1.862 173.502 175.510 -0.243 0.000 1.222 287 N CA -1.329 51.438 53.050 -0.472 0.000 0.930 287 N CB 1.202 39.152 38.487 -0.893 0.000 1.083 287 N HN 0.210 nan 8.380 nan 0.000 0.476 288 P HA -0.086 nan 4.420 nan 0.000 0.216 288 P C 0.578 177.793 177.300 -0.142 0.000 1.150 288 P CA 1.457 64.493 63.100 -0.106 0.000 0.837 288 P CB 0.284 31.943 31.700 -0.067 0.000 0.786 289 R N -2.571 117.811 120.500 -0.197 0.000 2.334 289 R HA 0.220 4.560 4.340 -0.001 0.000 0.216 289 R C 0.109 176.281 176.300 -0.213 0.000 0.905 289 R CA 0.097 56.093 56.100 -0.173 0.000 1.064 289 R CB -0.023 30.182 30.300 -0.158 0.000 1.046 289 R HN 0.125 nan 8.270 nan 0.000 0.508 290 C N 1.367 120.481 119.300 -0.309 0.000 3.362 290 C HA 0.178 4.637 4.460 -0.001 0.000 0.276 290 C C 0.959 175.682 174.990 -0.445 0.000 1.102 290 C CA -0.997 57.750 59.018 -0.452 0.000 1.361 290 C CB -0.097 27.238 27.740 -0.675 0.000 1.822 290 C HN 0.442 nan 8.230 nan 0.000 0.538 291 D N 2.197 122.468 120.400 -0.215 0.000 2.339 291 D HA -0.221 4.419 4.640 -0.001 0.000 0.189 291 D C 1.751 178.092 176.300 0.068 0.000 1.022 291 D CA 2.451 56.427 54.000 -0.040 0.000 0.884 291 D CB -0.104 40.722 40.800 0.044 0.000 0.916 291 D HN 0.928 nan 8.370 nan 0.000 0.453 292 W N 0.638 121.977 121.300 0.065 0.000 2.678 292 W HA 0.195 4.854 4.660 -0.001 0.000 0.256 292 W C 0.706 177.262 176.519 0.062 0.000 1.280 292 W CA -0.412 56.973 57.345 0.068 0.000 1.345 292 W CB -0.582 28.904 29.460 0.044 0.000 1.118 292 W HN -0.091 nan 8.180 nan 0.000 0.629 293 L N 2.767 123.816 121.223 -0.289 0.000 2.313 293 L HA 0.286 4.626 4.340 -0.001 0.000 0.282 293 L C -0.314 176.537 176.870 -0.033 0.000 1.092 293 L CA -0.105 54.605 54.840 -0.216 0.000 0.831 293 L CB 0.996 42.733 42.059 -0.538 0.000 1.159 293 L HN -0.047 nan 8.230 nan 0.000 0.442 294 M N 5.501 125.150 119.600 0.082 0.000 2.326 294 M HA 0.635 5.115 4.480 -0.001 0.000 0.306 294 M C -1.268 175.137 176.300 0.174 0.000 1.054 294 M CA -0.278 55.056 55.300 0.055 0.000 0.922 294 M CB 1.940 34.463 32.600 -0.129 0.000 1.632 294 M HN 0.548 nan 8.290 nan 0.000 0.436 295 A N 2.789 125.684 122.820 0.126 0.000 2.304 295 A HA 0.818 5.137 4.320 -0.001 0.000 0.323 295 A C -0.457 177.148 177.584 0.035 0.000 1.195 295 A CA -0.465 51.588 52.037 0.026 0.000 0.826 295 A CB 0.764 19.641 19.000 -0.205 0.000 1.184 295 A HN 0.829 nan 8.150 nan 0.000 0.496 296 T N -0.308 114.334 114.554 0.146 0.000 2.863 296 T HA 0.764 5.114 4.350 -0.001 0.000 0.285 296 T C -0.109 174.603 174.700 0.019 0.000 1.009 296 T CA -0.208 61.971 62.100 0.131 0.000 0.989 296 T CB 1.396 70.500 68.868 0.393 0.000 1.004 296 T HN 1.263 nan 8.240 nan 0.000 0.455 297 S N 1.157 116.784 115.700 -0.122 0.000 2.566 297 S HA 0.867 5.336 4.470 -0.001 0.000 0.298 297 S C -0.521 173.841 174.600 -0.396 0.000 1.083 297 S CA -0.792 57.263 58.200 -0.242 0.000 0.978 297 S CB 1.827 64.899 63.200 -0.213 0.000 1.073 297 S HN 1.159 nan 8.310 nan 0.000 0.491 298 S N -0.000 115.442 115.700 -0.429 0.000 2.570 298 S HA 0.404 4.873 4.470 -0.001 0.000 0.270 298 S C 0.520 174.990 174.600 -0.217 0.000 1.149 298 S CA -0.161 57.788 58.200 -0.418 0.000 0.837 298 S CB 1.282 64.027 63.200 -0.759 0.000 1.124 298 S HN 1.832 nan 8.310 nan 0.000 0.465 299 V N 1.149 120.978 119.914 -0.143 0.000 3.305 299 V HA 0.110 4.229 4.120 -0.001 0.000 0.269 299 V C 1.338 177.404 176.094 -0.046 0.000 1.157 299 V CA 1.988 64.243 62.300 -0.076 0.000 1.157 299 V CB -1.003 30.793 31.823 -0.046 0.000 0.772 299 V HN 0.880 nan 8.190 nan 0.000 0.498 300 D N 0.998 121.373 120.400 -0.042 0.000 2.371 300 D HA 0.173 4.812 4.640 -0.001 0.000 0.234 300 D C 1.144 177.455 176.300 0.019 0.000 1.049 300 D CA 0.654 54.661 54.000 0.012 0.000 0.907 300 D CB -0.162 40.680 40.800 0.070 0.000 0.891 300 D HN 1.221 nan 8.370 nan 0.000 0.531 301 A N -1.034 121.778 122.820 -0.013 0.000 2.969 301 A HA -0.119 4.201 4.320 -0.001 0.000 0.252 301 A C 0.676 178.294 177.584 0.057 0.000 1.377 301 A CA 1.186 53.231 52.037 0.012 0.000 0.859 301 A CB -2.720 16.309 19.000 0.049 0.000 1.077 301 A HN 0.847 nan 8.150 nan 0.000 0.671 302 T N -3.073 111.492 114.554 0.019 0.000 2.916 302 T HA 0.739 5.088 4.350 -0.001 0.000 0.292 302 T C -0.484 174.203 174.700 -0.023 0.000 1.055 302 T CA -0.298 61.840 62.100 0.062 0.000 1.009 302 T CB 2.379 71.274 68.868 0.045 0.000 1.118 302 T HN 1.183 nan 8.240 nan 0.000 0.497 303 V N 1.989 121.887 119.914 -0.026 0.000 2.495 303 V HA 0.602 4.721 4.120 -0.001 0.000 0.298 303 V C -0.245 175.744 176.094 -0.175 0.000 1.031 303 V CA -0.800 61.435 62.300 -0.108 0.000 0.871 303 V CB 1.692 33.410 31.823 -0.176 0.000 0.988 303 V HN 0.905 nan 8.190 nan 0.000 0.432 304 K N 4.396 124.705 120.400 -0.152 0.000 2.316 304 K HA 0.726 5.046 4.320 -0.001 0.000 0.251 304 K C -1.398 174.877 176.600 -0.540 0.000 0.934 304 K CA -0.668 55.344 56.287 -0.457 0.000 0.802 304 K CB 2.510 34.598 32.500 -0.687 0.000 1.171 304 K HN 0.470 nan 8.250 nan 0.000 0.426 305 L N 1.992 122.798 121.223 -0.695 0.000 2.322 305 L HA 0.547 4.886 4.340 -0.001 0.000 0.279 305 L C -1.149 175.339 176.870 -0.637 0.000 1.036 305 L CA -0.735 53.782 54.840 -0.539 0.000 0.807 305 L CB 0.851 42.600 42.059 -0.517 0.000 1.226 305 L HN 0.540 nan 8.230 nan 0.000 0.433 306 W N 0.787 122.063 121.300 -0.040 0.000 2.936 306 W HA 0.338 4.998 4.660 -0.001 0.000 0.338 306 W C -0.603 175.970 176.519 0.091 0.000 1.121 306 W CA -0.551 56.795 57.345 0.001 0.000 1.209 306 W CB 1.278 30.692 29.460 -0.077 0.000 1.420 306 W HN 0.244 nan 8.180 nan 0.000 0.516 307 D N 2.041 122.651 120.400 0.351 0.000 2.454 307 D HA 0.158 4.798 4.640 -0.001 0.000 0.225 307 D C 0.430 176.859 176.300 0.216 0.000 1.081 307 D CA -0.319 53.899 54.000 0.364 0.000 0.864 307 D CB 1.430 42.321 40.800 0.153 0.000 1.040 307 D HN 0.227 nan 8.370 nan 0.000 0.517 308 L N 4.062 125.434 121.223 0.249 0.000 2.549 308 L HA -0.030 4.310 4.340 -0.001 0.000 0.229 308 L C 2.327 179.237 176.870 0.066 0.000 1.158 308 L CA 0.946 55.846 54.840 0.101 0.000 0.842 308 L CB -0.434 41.708 42.059 0.138 0.000 0.952 308 L HN 0.510 nan 8.230 nan 0.000 0.452 309 R N -1.623 118.911 120.500 0.057 0.000 2.265 309 R HA 0.067 4.406 4.340 -0.001 0.000 0.194 309 R C 0.353 176.634 176.300 -0.031 0.000 0.931 309 R CA 0.313 56.409 56.100 -0.007 0.000 1.032 309 R CB -0.103 30.153 30.300 -0.073 0.000 0.980 309 R HN 0.171 nan 8.270 nan 0.000 0.497 310 N N 1.239 119.920 118.700 -0.031 0.000 2.790 310 N HA 0.293 5.032 4.740 -0.001 0.000 0.256 310 N C -1.797 173.727 175.510 0.023 0.000 1.409 310 N CA -0.592 52.449 53.050 -0.015 0.000 0.799 310 N CB 0.657 39.115 38.487 -0.049 0.000 1.170 310 N HN 0.355 nan 8.380 nan 0.000 0.507 311 I N 2.029 122.612 120.570 0.022 0.000 2.569 311 I HA 0.435 4.605 4.170 -0.001 0.000 0.290 311 I C -0.059 176.143 176.117 0.142 0.000 1.088 311 I CA -0.402 60.906 61.300 0.013 0.000 1.047 311 I CB 1.211 39.081 38.000 -0.217 0.000 1.237 311 I HN 0.369 nan 8.210 nan 0.000 0.421 312 K N 3.336 123.895 120.400 0.265 0.000 2.645 312 K HA 0.295 4.614 4.320 -0.001 0.000 0.203 312 K C -0.816 175.978 176.600 0.324 0.000 1.653 312 K CA -0.150 56.371 56.287 0.391 0.000 1.138 312 K CB 0.775 33.384 32.500 0.182 0.000 1.515 312 K HN 0.614 nan 8.250 nan 0.000 0.592 313 D N 0.658 121.216 120.400 0.263 0.000 2.664 313 D HA 0.121 4.760 4.640 -0.001 0.000 0.292 313 D C 0.355 176.810 176.300 0.260 0.000 1.214 313 D CA -0.892 53.225 54.000 0.194 0.000 0.932 313 D CB 1.080 41.941 40.800 0.103 0.000 1.420 313 D HN -0.025 nan 8.370 nan 0.000 0.471 314 K N -0.794 119.732 120.400 0.210 0.000 2.442 314 K HA -0.066 4.253 4.320 -0.001 0.000 0.199 314 K C 0.357 177.189 176.600 0.387 0.000 1.044 314 K CA 1.043 57.507 56.287 0.296 0.000 0.941 314 K CB -0.400 32.201 32.500 0.168 0.000 0.759 314 K HN 0.197 nan 8.250 nan 0.000 0.472 315 N N 0.692 119.520 118.700 0.213 0.000 2.205 315 N HA -0.001 4.738 4.740 -0.001 0.000 0.201 315 N C 0.156 175.545 175.510 -0.201 0.000 1.128 315 N CA 0.562 53.604 53.050 -0.014 0.000 0.867 315 N CB 1.028 39.493 38.487 -0.036 0.000 0.996 315 N HN 0.356 nan 8.380 nan 0.000 0.503 316 S N -0.045 115.699 115.700 0.072 0.000 2.679 316 S HA 0.066 4.535 4.470 -0.001 0.000 0.233 316 S C 0.382 174.998 174.600 0.026 0.000 0.951 316 S CA -0.761 57.469 58.200 0.050 0.000 0.973 316 S CB -1.163 62.139 63.200 0.169 0.000 0.778 316 S HN 0.308 nan 8.310 nan 0.000 0.477 317 Y N -0.672 119.526 120.300 -0.169 0.000 2.346 317 Y HA 0.517 5.067 4.550 -0.001 0.000 0.330 317 Y C 1.122 176.816 175.900 -0.343 0.000 1.178 317 Y CA -1.542 56.187 58.100 -0.619 0.000 1.331 317 Y CB 0.240 37.969 38.460 -1.219 0.000 1.253 317 Y HN -0.096 nan 8.280 nan 0.000 0.529 318 I N 2.089 122.567 120.570 -0.154 0.000 2.286 318 I HA 0.063 4.232 4.170 -0.001 0.000 0.245 318 I C 1.094 177.197 176.117 -0.024 0.000 1.104 318 I CA 0.799 62.063 61.300 -0.059 0.000 1.397 318 I CB -1.329 36.669 38.000 -0.004 0.000 1.072 318 I HN 0.818 nan 8.210 nan 0.000 0.417 319 A N 0.070 122.837 122.820 -0.088 0.000 2.587 319 A HA 0.634 4.954 4.320 -0.001 0.000 0.293 319 A C -0.697 176.767 177.584 -0.201 0.000 1.087 319 A CA -0.503 51.495 52.037 -0.064 0.000 0.692 319 A CB 2.200 21.139 19.000 -0.102 0.000 1.291 319 A HN 0.152 nan 8.150 nan 0.000 0.407 320 E N 0.918 121.015 120.200 -0.171 0.000 2.246 320 E HA 0.610 4.959 4.350 -0.001 0.000 0.266 320 E C -1.802 174.684 176.600 -0.189 0.000 0.880 320 E CA -0.591 55.620 56.400 -0.315 0.000 0.762 320 E CB 1.305 30.764 29.700 -0.401 0.000 1.180 320 E HN 0.542 nan 8.360 nan 0.000 0.416 321 M N 6.216 125.692 119.600 -0.206 0.000 2.027 321 M HA 0.316 4.795 4.480 -0.001 0.000 0.329 321 M C -2.421 173.879 176.300 -0.000 0.000 0.971 321 M CA -2.078 53.129 55.300 -0.155 0.000 0.933 321 M CB 1.499 33.857 32.600 -0.404 0.000 1.392 321 M HN 0.164 nan 8.290 nan 0.000 0.394 322 P HA 0.198 nan 4.420 nan 0.000 0.275 322 P C -0.989 176.297 177.300 -0.025 0.000 1.227 322 P CA 0.058 63.182 63.100 0.040 0.000 0.781 322 P CB 0.727 32.431 31.700 0.007 0.000 0.906 323 H N 0.043 119.125 119.070 0.020 0.000 2.797 323 H HA 0.257 4.813 4.556 -0.001 0.000 0.362 323 H C 1.251 176.593 175.328 0.024 0.000 1.183 323 H CA -0.522 55.547 56.048 0.035 0.000 1.197 323 H CB 1.106 30.886 29.762 0.031 0.000 1.835 323 H HN 0.317 nan 8.280 nan 0.000 0.567 324 E N 0.513 120.800 120.200 0.145 0.000 2.274 324 E HA 0.016 4.366 4.350 -0.001 0.000 0.194 324 E C 0.007 176.653 176.600 0.077 0.000 0.996 324 E CA 1.001 57.449 56.400 0.080 0.000 0.840 324 E CB 0.359 30.090 29.700 0.052 0.000 0.772 324 E HN 0.271 nan 8.360 nan 0.000 0.491 325 K N -0.405 120.056 120.400 0.102 0.000 2.522 325 K HA 0.438 4.758 4.320 -0.001 0.000 0.275 325 K C -2.742 173.883 176.600 0.042 0.000 1.006 325 K CA -2.668 53.657 56.287 0.063 0.000 0.890 325 K CB 1.010 33.545 32.500 0.059 0.000 1.475 325 K HN -0.291 nan 8.250 nan 0.000 0.441 326 P HA -0.004 nan 4.420 nan 0.000 0.267 326 P C -0.629 176.631 177.300 -0.067 0.000 1.195 326 P CA -0.114 62.969 63.100 -0.028 0.000 0.773 326 P CB 0.389 32.081 31.700 -0.013 0.000 0.837 327 V N 3.609 123.434 119.914 -0.147 0.000 2.384 327 V HA 0.199 4.318 4.120 -0.001 0.000 0.287 327 V C 1.145 177.133 176.094 -0.177 0.000 1.020 327 V CA -0.341 61.824 62.300 -0.225 0.000 0.850 327 V CB 1.326 32.900 31.823 -0.415 0.000 0.987 327 V HN 0.477 nan 8.190 nan 0.000 0.436 328 N N 2.775 121.386 118.700 -0.148 0.000 2.354 328 N HA 0.163 4.902 4.740 -0.001 0.000 0.179 328 N C 0.401 175.791 175.510 -0.200 0.000 1.021 328 N CA 1.072 54.047 53.050 -0.125 0.000 0.887 328 N CB 0.531 38.969 38.487 -0.081 0.000 0.974 328 N HN 0.837 nan 8.380 nan 0.000 0.437 329 A N -0.854 121.774 122.820 -0.321 0.000 2.601 329 A HA 0.775 5.094 4.320 -0.001 0.000 0.291 329 A C -1.777 175.448 177.584 -0.599 0.000 1.075 329 A CA -0.319 51.358 52.037 -0.600 0.000 0.671 329 A CB 1.088 19.534 19.000 -0.922 0.000 1.277 329 A HN 0.070 nan 8.150 nan 0.000 0.417 330 A N 0.648 123.034 122.820 -0.724 0.000 2.530 330 A HA 0.666 4.986 4.320 -0.001 0.000 0.279 330 A C -1.828 175.503 177.584 -0.422 0.000 1.109 330 A CA -0.263 51.499 52.037 -0.458 0.000 0.763 330 A CB 0.336 19.168 19.000 -0.280 0.000 1.257 330 A HN 0.996 nan 8.150 nan 0.000 0.424 331 Y N 0.966 121.244 120.300 -0.036 0.000 2.360 331 Y HA 0.610 5.159 4.550 -0.001 0.000 0.337 331 Y C 0.043 176.109 175.900 0.276 0.000 1.039 331 Y CA -1.129 57.065 58.100 0.156 0.000 1.109 331 Y CB 1.080 39.700 38.460 0.268 0.000 1.201 331 Y HN 0.596 nan 8.280 nan 0.000 0.458 332 F N 3.283 123.507 119.950 0.457 0.000 2.429 332 F HA 0.149 4.675 4.527 -0.001 0.000 0.348 332 F C 0.780 176.556 175.800 -0.040 0.000 1.109 332 F CA -0.729 57.414 58.000 0.238 0.000 1.232 332 F CB 0.670 39.745 39.000 0.124 0.000 1.157 332 F HN 0.533 nan 8.300 nan 0.000 0.564 333 N N 3.945 122.429 118.700 -0.360 0.000 2.475 333 N HA 0.091 4.831 4.740 -0.001 0.000 0.267 333 N C -2.423 172.839 175.510 -0.413 0.000 1.169 333 N CA -1.539 50.839 53.050 -1.121 0.000 0.947 333 N CB 1.007 38.466 38.487 -1.714 0.000 1.061 333 N HN 0.206 nan 8.380 nan 0.000 0.466 334 P HA -0.136 nan 4.420 nan 0.000 0.215 334 P C 1.240 178.448 177.300 -0.152 0.000 1.157 334 P CA 1.807 64.826 63.100 -0.134 0.000 0.874 334 P CB 0.102 31.744 31.700 -0.097 0.000 0.790 335 T N -1.474 112.967 114.554 -0.190 0.000 2.665 335 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 335 T C 1.428 176.054 174.700 -0.123 0.000 1.035 335 T CA 2.088 64.097 62.100 -0.152 0.000 1.151 335 T CB -0.547 68.230 68.868 -0.151 0.000 0.862 335 T HN 0.147 nan 8.240 nan 0.000 0.438 336 D N -1.581 118.733 120.400 -0.143 0.000 2.318 336 D HA 0.173 4.813 4.640 -0.001 0.000 0.294 336 D C 0.671 176.913 176.300 -0.098 0.000 1.091 336 D CA 0.448 54.385 54.000 -0.104 0.000 0.883 336 D CB 0.363 41.106 40.800 -0.095 0.000 1.545 336 D HN 0.104 nan 8.370 nan 0.000 0.513 337 S N -0.688 114.949 115.700 -0.104 0.000 3.476 337 S HA -0.204 4.265 4.470 -0.001 0.000 0.309 337 S C 1.169 175.796 174.600 0.045 0.000 1.222 337 S CA 1.204 59.370 58.200 -0.057 0.000 0.922 337 S CB -2.307 60.775 63.200 -0.196 0.000 1.023 337 S HN 0.529 nan 8.310 nan 0.000 0.591 338 T N -2.731 111.852 114.554 0.048 0.000 3.069 338 T HA 0.361 4.711 4.350 -0.001 0.000 0.252 338 T C 0.218 174.984 174.700 0.110 0.000 1.053 338 T CA -0.036 62.102 62.100 0.064 0.000 0.964 338 T CB 0.290 69.144 68.868 -0.023 0.000 1.005 338 T HN 0.393 nan 8.240 nan 0.000 0.532 339 K N 0.539 121.062 120.400 0.206 0.000 2.375 339 K HA 0.679 4.998 4.320 -0.001 0.000 0.249 339 K C -1.870 175.038 176.600 0.513 0.000 0.942 339 K CA -1.011 55.453 56.287 0.295 0.000 0.806 339 K CB 2.424 35.022 32.500 0.164 0.000 1.227 339 K HN 0.015 nan 8.250 nan 0.000 0.430 340 L N 3.084 124.657 121.223 0.584 0.000 2.341 340 L HA 0.464 4.804 4.340 -0.001 0.000 0.278 340 L C -1.641 175.512 176.870 0.472 0.000 1.005 340 L CA -0.872 54.193 54.840 0.375 0.000 0.818 340 L CB 1.524 43.629 42.059 0.076 0.000 1.259 340 L HN 0.508 nan 8.230 nan 0.000 0.418 341 L N 4.302 125.768 121.223 0.406 0.000 2.287 341 L HA 0.660 5.000 4.340 -0.001 0.000 0.287 341 L C -0.465 176.387 176.870 -0.029 0.000 1.022 341 L CA 0.419 55.315 54.840 0.094 0.000 0.814 341 L CB 1.542 43.380 42.059 -0.367 0.000 1.217 341 L HN 0.673 nan 8.230 nan 0.000 0.420 342 T N 3.079 117.630 114.554 -0.007 0.000 2.856 342 T HA 0.646 4.996 4.350 -0.001 0.000 0.283 342 T C -0.696 173.952 174.700 -0.086 0.000 1.008 342 T CA -0.402 61.676 62.100 -0.036 0.000 0.997 342 T CB 1.363 70.347 68.868 0.193 0.000 0.992 342 T HN 0.630 nan 8.240 nan 0.000 0.454 343 T N 3.337 117.794 114.554 -0.161 0.000 2.847 343 T HA 0.420 4.770 4.350 -0.001 0.000 0.291 343 T C -0.290 174.354 174.700 -0.092 0.000 0.998 343 T CA -1.039 60.954 62.100 -0.178 0.000 0.967 343 T CB 1.104 69.799 68.868 -0.287 0.000 0.954 343 T HN 0.734 nan 8.240 nan 0.000 0.441 344 D N 2.012 122.469 120.400 0.095 0.000 2.478 344 D HA 0.137 4.776 4.640 -0.001 0.000 0.274 344 D C 0.578 177.017 176.300 0.232 0.000 1.234 344 D CA -0.655 53.420 54.000 0.126 0.000 1.069 344 D CB 0.797 41.696 40.800 0.166 0.000 1.113 344 D HN 0.392 nan 8.370 nan 0.000 0.571 345 Q N -1.387 118.505 119.800 0.154 0.000 2.220 345 Q HA 0.198 4.538 4.340 -0.001 0.000 0.205 345 Q C 0.999 177.064 176.000 0.109 0.000 0.865 345 Q CA -0.127 55.770 55.803 0.156 0.000 0.960 345 Q CB 1.054 29.846 28.738 0.091 0.000 1.097 345 Q HN 0.418 nan 8.270 nan 0.000 0.493 346 R N 0.382 120.903 120.500 0.035 0.000 4.019 346 R HA 0.044 4.384 4.340 -0.001 0.000 0.140 346 R C 0.039 176.098 176.300 -0.402 0.000 1.486 346 R CA 1.065 57.097 56.100 -0.113 0.000 1.119 346 R CB 0.531 30.788 30.300 -0.071 0.000 1.357 346 R HN 0.203 nan 8.270 nan 0.000 0.449 347 N N 0.186 118.693 118.700 -0.322 0.000 2.301 347 N HA 0.142 4.881 4.740 -0.001 0.000 0.247 347 N C -1.516 173.929 175.510 -0.109 0.000 1.347 347 N CA -0.381 52.442 53.050 -0.379 0.000 0.844 347 N CB 0.738 39.095 38.487 -0.217 0.000 1.332 347 N HN 0.161 nan 8.380 nan 0.000 0.494 348 E N 0.685 120.927 120.200 0.070 0.000 2.210 348 E HA 0.477 4.827 4.350 -0.001 0.000 0.266 348 E C -0.815 175.946 176.600 0.268 0.000 0.883 348 E CA -0.668 55.830 56.400 0.164 0.000 0.761 348 E CB 2.282 32.051 29.700 0.115 0.000 1.156 348 E HN 0.192 nan 8.360 nan 0.000 0.412 349 I N 2.935 123.573 120.570 0.114 0.000 2.404 349 I HA 0.418 4.588 4.170 -0.001 0.000 0.293 349 I C -0.224 175.864 176.117 -0.048 0.000 0.992 349 I CA -0.569 60.714 61.300 -0.028 0.000 1.149 349 I CB 1.458 39.341 38.000 -0.195 0.000 1.315 349 I HN 0.263 nan 8.210 nan 0.000 0.446 350 R N 4.335 124.833 120.500 -0.003 0.000 2.670 350 R HA 0.741 5.081 4.340 -0.001 0.000 0.289 350 R C -1.436 174.870 176.300 0.011 0.000 0.965 350 R CA -0.729 55.364 56.100 -0.013 0.000 0.899 350 R CB 2.659 33.006 30.300 0.079 0.000 1.173 350 R HN 0.311 nan 8.270 nan 0.000 0.456 351 V N 3.508 123.387 119.914 -0.058 0.000 2.417 351 V HA 0.434 4.553 4.120 -0.001 0.000 0.291 351 V C -1.070 175.005 176.094 -0.032 0.000 1.024 351 V CA -0.803 61.544 62.300 0.079 0.000 0.861 351 V CB 1.195 33.094 31.823 0.126 0.000 0.985 351 V HN 0.606 nan 8.190 nan 0.000 0.436 352 Y N 1.474 121.882 120.300 0.180 0.000 2.429 352 Y HA 0.641 5.191 4.550 -0.001 0.000 0.342 352 Y C 0.593 176.526 175.900 0.054 0.000 1.004 352 Y CA -0.407 57.784 58.100 0.152 0.000 1.075 352 Y CB 2.386 41.041 38.460 0.326 0.000 1.214 352 Y HN 0.576 nan 8.280 nan 0.000 0.455 353 S N 0.208 115.787 115.700 -0.201 0.000 2.503 353 S HA 0.155 4.624 4.470 -0.001 0.000 0.301 353 S C 0.745 174.554 174.600 -1.317 0.000 1.087 353 S CA -0.563 57.247 58.200 -0.650 0.000 1.042 353 S CB 1.556 64.294 63.200 -0.770 0.000 1.043 353 S HN 0.815 nan 8.310 nan 0.000 0.489 354 S N 1.943 116.839 115.700 -1.340 0.000 2.419 354 S HA -0.236 4.233 4.470 -0.001 0.000 0.235 354 S C 1.677 175.692 174.600 -0.974 0.000 1.019 354 S CA 1.547 58.785 58.200 -1.604 0.000 0.982 354 S CB -0.951 61.911 63.200 -0.563 0.000 0.789 354 S HN 0.898 nan 8.310 nan 0.000 0.490 355 Y N 0.608 120.624 120.300 -0.473 0.000 2.421 355 Y HA 0.348 4.898 4.550 -0.000 0.000 0.292 355 Y C 0.620 176.392 175.900 -0.214 0.000 1.136 355 Y CA 0.416 58.363 58.100 -0.256 0.000 1.255 355 Y CB -0.200 38.170 38.460 -0.150 0.000 0.991 355 Y HN 0.263 nan 8.280 nan 0.000 0.552 356 D N -0.793 119.350 120.400 -0.428 0.000 2.584 356 D HA 0.074 4.713 4.640 -0.001 0.000 0.238 356 D C -0.560 175.668 176.300 -0.120 0.000 1.302 356 D CA -0.881 53.040 54.000 -0.132 0.000 0.884 356 D CB -0.662 40.200 40.800 0.104 0.000 1.456 356 D HN 0.291 nan 8.370 nan 0.000 0.528 357 W N 1.454 122.769 121.300 0.025 0.000 2.468 357 W HA -0.121 4.539 4.660 -0.000 0.000 0.262 357 W C 2.378 178.955 176.519 0.095 0.000 1.241 357 W CA 0.773 58.150 57.345 0.052 0.000 1.232 357 W CB 0.208 29.671 29.460 0.005 0.000 1.124 357 W HN 0.389 nan 8.180 nan 0.000 0.597 358 S N 0.555 116.428 115.700 0.288 0.000 2.489 358 S HA -0.020 4.450 4.470 -0.001 0.000 0.228 358 S C 0.549 175.281 174.600 0.221 0.000 0.995 358 S CA 0.213 58.539 58.200 0.209 0.000 0.934 358 S CB -0.325 62.962 63.200 0.146 0.000 0.771 358 S HN 0.303 nan 8.310 nan 0.000 0.522 359 K N 0.034 120.579 120.400 0.242 0.000 2.469 359 K HA 0.712 5.031 4.320 -0.001 0.000 0.254 359 K C -3.641 172.973 176.600 0.024 0.000 0.939 359 K CA -2.440 53.939 56.287 0.152 0.000 0.812 359 K CB 1.257 33.799 32.500 0.071 0.000 1.301 359 K HN -0.155 nan 8.250 nan 0.000 0.433 360 P HA 0.032 nan 4.420 nan 0.000 0.275 360 P C -0.413 176.695 177.300 -0.320 0.000 1.227 360 P CA -0.173 62.493 63.100 -0.722 0.000 0.781 360 P CB 0.780 32.083 31.700 -0.661 0.000 0.906 361 D N 1.176 121.404 120.400 -0.286 0.000 2.123 361 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 361 D C 0.122 176.371 176.300 -0.085 0.000 0.976 361 D CA 1.622 55.561 54.000 -0.102 0.000 0.831 361 D CB 0.529 41.300 40.800 -0.048 0.000 0.974 361 D HN 0.290 nan 8.370 nan 0.000 0.469 362 Q N -0.292 119.427 119.800 -0.135 0.000 2.289 362 Q HA 0.482 4.822 4.340 -0.001 0.000 0.270 362 Q C -1.450 174.468 176.000 -0.137 0.000 1.038 362 Q CA -0.328 55.418 55.803 -0.095 0.000 0.812 362 Q CB 2.032 30.744 28.738 -0.043 0.000 1.300 362 Q HN 0.002 nan 8.270 nan 0.000 0.427 363 I N 4.940 125.445 120.570 -0.109 0.000 2.382 363 I HA 0.455 4.624 4.170 -0.001 0.000 0.285 363 I C -0.592 175.471 176.117 -0.090 0.000 1.007 363 I CA -0.609 60.632 61.300 -0.099 0.000 1.142 363 I CB 1.262 39.212 38.000 -0.084 0.000 1.289 363 I HN 0.532 nan 8.210 nan 0.000 0.453 364 I N 6.538 127.036 120.570 -0.121 0.000 2.336 364 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 364 I C -0.153 175.910 176.117 -0.091 0.000 0.991 364 I CA -0.721 60.474 61.300 -0.175 0.000 1.227 364 I CB 1.353 39.100 38.000 -0.422 0.000 1.366 364 I HN 0.312 nan 8.210 nan 0.000 0.466 365 I N 6.582 127.124 120.570 -0.046 0.000 2.322 365 I HA 0.219 4.389 4.170 -0.001 0.000 0.292 365 I C -0.032 176.121 176.117 0.060 0.000 1.060 365 I CA 0.200 61.500 61.300 0.001 0.000 1.309 365 I CB -0.250 37.744 38.000 -0.010 0.000 1.415 365 I HN 0.599 nan 8.210 nan 0.000 0.492 366 H N 8.792 127.837 119.070 -0.042 0.000 3.017 366 H HA 0.390 4.945 4.556 -0.001 0.000 0.340 366 H C -3.003 172.290 175.328 -0.058 0.000 1.014 366 H CA -1.610 54.458 56.048 0.032 0.000 1.341 366 H CB 3.259 33.081 29.762 0.099 0.000 1.739 366 H HN 0.220 nan 8.280 nan 0.000 0.506 367 P HA 0.186 nan 4.420 nan 0.000 0.282 367 P C -0.400 176.791 177.300 -0.182 0.000 1.274 367 P CA 0.177 63.074 63.100 -0.337 0.000 0.770 367 P CB 0.046 31.590 31.700 -0.260 0.000 0.867 368 H N 2.547 121.657 119.070 0.067 0.000 3.407 368 H HA 0.174 4.729 4.556 -0.001 0.000 0.222 368 H C 0.074 175.529 175.328 0.213 0.000 1.357 368 H CA -0.694 55.485 56.048 0.219 0.000 1.145 368 H CB -0.128 29.823 29.762 0.316 0.000 2.622 368 H HN 0.354 nan 8.280 nan 0.000 0.556 369 R N 1.061 121.638 120.500 0.129 0.000 2.734 369 R HA 0.084 4.423 4.340 -0.001 0.000 0.266 369 R C -0.145 176.339 176.300 0.307 0.000 1.044 369 R CA -0.448 55.716 56.100 0.107 0.000 1.128 369 R CB 0.883 31.122 30.300 -0.102 0.000 1.010 369 R HN 0.223 nan 8.270 nan 0.000 0.461 370 Q N 2.475 122.412 119.800 0.228 0.000 2.337 370 Q HA 0.151 4.491 4.340 -0.001 0.000 0.270 370 Q C -1.609 174.596 176.000 0.341 0.000 1.002 370 Q CA 0.345 56.290 55.803 0.237 0.000 0.888 370 Q CB 0.452 29.276 28.738 0.144 0.000 1.222 370 Q HN 0.609 nan 8.270 nan 0.000 0.400 371 F N 3.177 123.211 119.950 0.139 0.000 2.588 371 F HA 0.192 4.719 4.527 -0.001 0.000 0.318 371 F C 0.757 176.565 175.800 0.013 0.000 1.155 371 F CA -0.688 57.375 58.000 0.104 0.000 0.967 371 F CB 1.462 40.578 39.000 0.194 0.000 1.236 371 F HN 0.770 nan 8.300 nan 0.000 0.455 372 Q N 2.918 122.323 119.800 -0.660 0.000 2.142 372 Q HA -0.251 4.089 4.340 -0.001 0.000 0.213 372 Q C 0.464 175.904 176.000 -0.933 0.000 1.004 372 Q CA 2.235 57.562 55.803 -0.794 0.000 0.883 372 Q CB -0.176 28.036 28.738 -0.876 0.000 0.939 372 Q HN 0.736 nan 8.270 nan 0.000 0.413 373 H N -0.949 117.477 119.070 -1.073 0.000 2.519 373 H HA 0.266 4.822 4.556 -0.001 0.000 0.289 373 H C -0.225 174.967 175.328 -0.227 0.000 1.040 373 H CA 0.003 55.737 56.048 -0.523 0.000 1.165 373 H CB 0.138 29.679 29.762 -0.369 0.000 1.462 373 H HN 0.212 nan 8.280 nan 0.000 0.555 374 L N 1.804 122.958 121.223 -0.116 0.000 2.313 374 L HA 0.229 4.568 4.340 -0.001 0.000 0.283 374 L C -0.132 176.759 176.870 0.036 0.000 1.013 374 L CA -0.455 54.431 54.840 0.077 0.000 0.816 374 L CB 1.649 43.829 42.059 0.202 0.000 1.236 374 L HN -0.012 nan 8.230 nan 0.000 0.419 375 T N 5.920 120.502 114.554 0.047 0.000 2.831 375 T HA 0.079 4.428 4.350 -0.001 0.000 0.291 375 T C -2.343 172.398 174.700 0.067 0.000 0.981 375 T CA -0.474 61.652 62.100 0.043 0.000 1.174 375 T CB 0.174 69.069 68.868 0.045 0.000 0.929 375 T HN 0.384 nan 8.240 nan 0.000 0.532 376 P HA 0.125 nan 4.420 nan 0.000 0.264 376 P C -0.073 177.277 177.300 0.083 0.000 1.193 376 P CA -0.120 63.030 63.100 0.084 0.000 0.763 376 P CB 0.198 31.934 31.700 0.060 0.000 0.810 377 I N 4.013 124.648 120.570 0.108 0.000 2.533 377 I HA 0.082 4.251 4.170 -0.001 0.000 0.284 377 I C 0.900 177.012 176.117 -0.009 0.000 1.109 377 I CA 0.452 61.802 61.300 0.083 0.000 1.412 377 I CB 0.153 38.249 38.000 0.159 0.000 1.396 377 I HN 0.139 nan 8.210 nan 0.000 0.543 378 K N 5.848 126.249 120.400 0.001 0.000 2.426 378 K HA 0.677 4.996 4.320 -0.001 0.000 0.254 378 K C -0.788 175.811 176.600 -0.001 0.000 0.936 378 K CA -0.716 55.565 56.287 -0.011 0.000 0.801 378 K CB 2.123 34.675 32.500 0.087 0.000 1.139 378 K HN 0.642 nan 8.250 nan 0.000 0.424 379 A N 1.951 124.725 122.820 -0.077 0.000 2.354 379 A HA 0.488 4.807 4.320 -0.001 0.000 0.269 379 A C 0.180 177.757 177.584 -0.011 0.000 1.109 379 A CA -0.141 51.840 52.037 -0.094 0.000 0.800 379 A CB 0.261 19.129 19.000 -0.220 0.000 1.045 379 A HN 0.749 nan 8.150 nan 0.000 0.489 380 T N -1.092 113.428 114.554 -0.057 0.000 2.901 380 T HA 0.622 4.972 4.350 -0.001 0.000 0.293 380 T C -0.723 173.953 174.700 -0.040 0.000 1.084 380 T CA -0.669 61.375 62.100 -0.093 0.000 1.008 380 T CB 0.759 69.577 68.868 -0.084 0.000 1.170 380 T HN 0.584 nan 8.240 nan 0.000 0.509 381 W N 1.119 122.476 121.300 0.094 0.000 2.316 381 W HA 0.395 5.055 4.660 -0.001 0.000 0.321 381 W C 1.137 177.757 176.519 0.168 0.000 1.203 381 W CA -0.589 56.840 57.345 0.141 0.000 1.214 381 W CB 0.514 30.035 29.460 0.102 0.000 1.169 381 W HN 0.695 nan 8.180 nan 0.000 0.561 382 H N 5.199 124.473 119.070 0.340 0.000 2.732 382 H HA 0.016 4.572 4.556 -0.001 0.000 0.351 382 H C -1.329 174.003 175.328 0.006 0.000 1.090 382 H CA -0.945 55.117 56.048 0.023 0.000 1.431 382 H CB 1.603 31.224 29.762 -0.234 0.000 1.447 382 H HN 0.180 nan 8.280 nan 0.000 0.582 383 P HA -0.046 nan 4.420 nan 0.000 0.229 383 P C 0.782 177.927 177.300 -0.257 0.000 1.160 383 P CA 1.061 63.990 63.100 -0.286 0.000 0.777 383 P CB 0.420 31.912 31.700 -0.347 0.000 0.814 384 M N -3.351 116.104 119.600 -0.242 0.000 2.296 384 M HA 0.199 4.678 4.480 -0.001 0.000 0.291 384 M C -0.143 175.749 176.300 -0.681 0.000 1.013 384 M CA 0.265 55.270 55.300 -0.491 0.000 1.089 384 M CB 0.798 32.959 32.600 -0.731 0.000 1.677 384 M HN -0.234 nan 8.290 nan 0.000 0.584 385 Y N -0.560 119.764 120.300 0.041 0.000 2.536 385 Y HA 0.306 4.856 4.550 -0.001 0.000 0.347 385 Y C -0.247 175.695 175.900 0.070 0.000 1.000 385 Y CA -1.555 56.508 58.100 -0.062 0.000 1.051 385 Y CB 0.930 39.239 38.460 -0.251 0.000 1.259 385 Y HN -0.146 nan 8.280 nan 0.000 0.468 386 D N 3.069 123.621 120.400 0.252 0.000 2.767 386 D HA 0.202 4.841 4.640 -0.001 0.000 0.231 386 D C -0.726 175.819 176.300 0.409 0.000 1.105 386 D CA 0.593 54.803 54.000 0.349 0.000 1.024 386 D CB -0.371 40.582 40.800 0.255 0.000 1.123 386 D HN 0.327 nan 8.370 nan 0.000 0.470 387 L N 0.433 121.897 121.223 0.402 0.000 2.330 387 L HA 0.564 4.904 4.340 -0.001 0.000 0.271 387 L C 0.190 177.238 176.870 0.297 0.000 1.013 387 L CA -0.996 54.017 54.840 0.288 0.000 0.816 387 L CB 2.054 44.218 42.059 0.175 0.000 1.287 387 L HN -0.132 nan 8.230 nan 0.000 0.435 388 I N 1.808 122.486 120.570 0.181 0.000 2.509 388 I HA 0.430 4.600 4.170 -0.001 0.000 0.293 388 I C -0.664 175.552 176.117 0.165 0.000 1.020 388 I CA -0.878 60.458 61.300 0.060 0.000 1.088 388 I CB 2.192 40.145 38.000 -0.077 0.000 1.267 388 I HN 0.193 nan 8.210 nan 0.000 0.430 389 V N 3.208 123.211 119.914 0.149 0.000 2.513 389 V HA 0.973 5.092 4.120 -0.001 0.000 0.299 389 V C -0.152 175.953 176.094 0.018 0.000 1.035 389 V CA -0.629 61.740 62.300 0.114 0.000 0.889 389 V CB 1.280 33.170 31.823 0.111 0.000 0.988 389 V HN 0.833 nan 8.190 nan 0.000 0.440 390 A N 2.602 125.425 122.820 0.005 0.000 2.517 390 A HA 0.856 5.175 4.320 -0.001 0.000 0.297 390 A C -0.052 177.592 177.584 0.099 0.000 1.050 390 A CA -0.065 51.954 52.037 -0.030 0.000 0.694 390 A CB 1.453 20.289 19.000 -0.274 0.000 1.277 390 A HN 1.550 nan 8.150 nan 0.000 0.400 391 G N 0.619 109.505 108.800 0.143 0.000 2.432 391 G HA2 0.501 4.461 3.960 -0.001 0.000 0.257 391 G HA3 0.501 4.461 3.960 -0.001 0.000 0.257 391 G C 0.021 175.129 174.900 0.346 0.000 1.238 391 G CA -0.407 44.810 45.100 0.196 0.000 0.838 391 G HN 0.891 nan 8.290 nan 0.000 0.547 392 R N 1.090 121.749 120.500 0.265 0.000 2.368 392 R HA 0.378 4.717 4.340 -0.001 0.000 0.302 392 R C -1.346 175.081 176.300 0.210 0.000 1.002 392 R CA -0.806 55.403 56.100 0.182 0.000 0.929 392 R CB 0.878 31.210 30.300 0.054 0.000 1.073 392 R HN 0.654 nan 8.270 nan 0.000 0.464 393 Y N 6.614 126.931 120.300 0.028 0.000 2.686 393 Y HA 0.379 4.928 4.550 -0.001 0.000 0.331 393 Y C -2.249 173.631 175.900 -0.034 0.000 0.996 393 Y CA -2.880 55.236 58.100 0.027 0.000 1.293 393 Y CB 1.471 39.976 38.460 0.074 0.000 1.092 393 Y HN 0.562 nan 8.280 nan 0.000 0.524 394 P HA -0.088 nan 4.420 nan 0.000 0.263 394 P C -1.038 176.174 177.300 -0.146 0.000 1.175 394 P CA 0.786 63.883 63.100 -0.006 0.000 0.761 394 P CB 0.520 32.246 31.700 0.044 0.000 0.794 395 D N 2.289 122.587 120.400 -0.170 0.000 2.620 395 D HA 0.098 4.738 4.640 -0.001 0.000 0.252 395 D C 0.251 176.474 176.300 -0.129 0.000 1.207 395 D CA -0.355 53.520 54.000 -0.209 0.000 0.884 395 D CB 0.767 41.419 40.800 -0.247 0.000 1.262 395 D HN 0.091 nan 8.370 nan 0.000 0.552 396 D N 2.222 122.557 120.400 -0.108 0.000 2.218 396 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 396 D C 1.453 177.711 176.300 -0.069 0.000 0.976 396 D CA 1.021 54.977 54.000 -0.073 0.000 0.853 396 D CB 0.374 41.138 40.800 -0.060 0.000 0.939 396 D HN 0.603 nan 8.370 nan 0.000 0.481 397 Q N -0.493 119.258 119.800 -0.082 0.000 2.297 397 Q HA -0.057 4.282 4.340 -0.001 0.000 0.204 397 Q C 1.835 177.795 176.000 -0.066 0.000 0.962 397 Q CA 0.473 56.235 55.803 -0.069 0.000 0.879 397 Q CB 0.230 28.924 28.738 -0.073 0.000 0.947 397 Q HN 0.198 nan 8.270 nan 0.000 0.462 398 L N -0.802 120.373 121.223 -0.079 0.000 2.349 398 L HA 0.261 4.601 4.340 -0.001 0.000 0.200 398 L C -0.322 176.513 176.870 -0.057 0.000 1.064 398 L CA 0.819 55.616 54.840 -0.072 0.000 0.821 398 L CB 0.713 42.715 42.059 -0.095 0.000 1.027 398 L HN 0.111 nan 8.230 nan 0.000 0.476 399 L N 0.368 121.555 121.223 -0.060 0.000 2.639 399 L HA 0.407 4.746 4.340 -0.001 0.000 0.264 399 L C -1.425 175.420 176.870 -0.042 0.000 0.948 399 L CA -0.519 54.295 54.840 -0.044 0.000 0.912 399 L CB 1.361 43.396 42.059 -0.040 0.000 1.294 399 L HN 0.037 nan 8.230 nan 0.000 0.412 400 L N 2.958 124.162 121.223 -0.032 0.000 2.453 400 L HA 0.555 4.894 4.340 -0.001 0.000 0.261 400 L C 0.740 177.598 176.870 -0.020 0.000 1.179 400 L CA -0.411 54.413 54.840 -0.027 0.000 0.813 400 L CB 0.182 42.227 42.059 -0.023 0.000 1.110 400 L HN 0.853 nan 8.230 nan 0.000 0.466 401 N N -1.321 117.370 118.700 -0.015 0.000 2.776 401 N HA -0.205 4.535 4.740 -0.001 0.000 0.250 401 N C -0.656 174.849 175.510 -0.008 0.000 1.112 401 N CA 0.643 53.688 53.050 -0.009 0.000 0.733 401 N CB -1.198 37.285 38.487 -0.007 0.000 1.097 401 N HN 0.748 nan 8.380 nan 0.000 0.558 402 D N 0.569 120.962 120.400 -0.011 0.000 2.329 402 D HA 0.392 5.031 4.640 -0.001 0.000 0.246 402 D C 0.206 176.509 176.300 0.005 0.000 1.111 402 D CA 0.184 54.178 54.000 -0.010 0.000 0.941 402 D CB 0.964 41.749 40.800 -0.024 0.000 1.169 402 D HN -0.030 nan 8.370 nan 0.000 0.441 403 K N 0.432 120.836 120.400 0.006 0.000 2.281 403 K HA 0.426 4.745 4.320 -0.001 0.000 0.242 403 K C -0.302 176.317 176.600 0.033 0.000 0.971 403 K CA -0.569 55.729 56.287 0.019 0.000 0.834 403 K CB 1.186 33.691 32.500 0.009 0.000 1.181 403 K HN 0.140 nan 8.250 nan 0.000 0.435 404 R N 1.159 121.689 120.500 0.049 0.000 3.701 404 R HA 0.140 4.479 4.340 -0.001 0.000 0.210 404 R C -0.285 176.050 176.300 0.057 0.000 1.598 404 R CA -0.238 55.903 56.100 0.068 0.000 1.427 404 R CB -0.655 29.690 30.300 0.075 0.000 1.339 404 R HN 0.670 nan 8.270 nan 0.000 0.720 405 T N -1.870 112.704 114.554 0.035 0.000 2.902 405 T HA 0.460 4.809 4.350 -0.001 0.000 0.280 405 T C 0.560 175.257 174.700 -0.004 0.000 0.992 405 T CA -0.731 61.362 62.100 -0.011 0.000 1.015 405 T CB 1.467 70.305 68.868 -0.049 0.000 1.044 405 T HN 0.150 nan 8.240 nan 0.000 0.520 406 I N 2.021 122.530 120.570 -0.101 0.000 2.315 406 I HA 0.303 4.473 4.170 -0.001 0.000 0.291 406 I C -0.380 175.654 176.117 -0.139 0.000 1.006 406 I CA -0.725 60.505 61.300 -0.116 0.000 1.265 406 I CB 0.943 38.778 38.000 -0.276 0.000 1.387 406 I HN 0.585 nan 8.210 nan 0.000 0.475 407 D N 7.438 127.817 120.400 -0.035 0.000 2.192 407 D HA 0.572 5.212 4.640 -0.001 0.000 0.246 407 D C -0.407 175.806 176.300 -0.145 0.000 1.042 407 D CA -0.118 53.815 54.000 -0.112 0.000 0.847 407 D CB 2.475 43.315 40.800 0.067 0.000 1.186 407 D HN 0.235 nan 8.370 nan 0.000 0.461 408 I N 2.238 122.638 120.570 -0.284 0.000 2.418 408 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 408 I C -0.859 175.080 176.117 -0.296 0.000 1.008 408 I CA -0.683 60.535 61.300 -0.136 0.000 1.104 408 I CB 0.993 38.991 38.000 -0.004 0.000 1.264 408 I HN 0.187 nan 8.210 nan 0.000 0.438 409 Y N 3.139 123.453 120.300 0.023 0.000 2.549 409 Y HA 0.363 4.913 4.550 -0.001 0.000 0.339 409 Y C 0.114 176.035 175.900 0.036 0.000 1.053 409 Y CA -0.807 57.303 58.100 0.017 0.000 1.105 409 Y CB 1.300 39.754 38.460 -0.010 0.000 1.258 409 Y HN 0.414 nan 8.280 nan 0.000 0.478 410 D N 0.973 121.500 120.400 0.211 0.000 2.313 410 D HA 0.267 4.907 4.640 -0.001 0.000 0.239 410 D C 0.473 176.871 176.300 0.164 0.000 1.142 410 D CA 0.128 54.221 54.000 0.154 0.000 0.847 410 D CB 1.869 42.732 40.800 0.104 0.000 1.082 410 D HN 0.784 nan 8.370 nan 0.000 0.480 411 A N 4.497 127.432 122.820 0.191 0.000 2.015 411 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 411 A C 1.762 179.443 177.584 0.162 0.000 1.163 411 A CA 1.276 53.432 52.037 0.198 0.000 0.646 411 A CB -0.316 18.924 19.000 0.400 0.000 0.806 411 A HN 0.713 nan 8.150 nan 0.000 0.448 412 N N -0.116 118.672 118.700 0.147 0.000 2.250 412 N HA -0.095 4.644 4.740 -0.001 0.000 0.181 412 N C 1.878 177.437 175.510 0.082 0.000 1.017 412 N CA 1.510 54.627 53.050 0.112 0.000 0.866 412 N CB -0.034 38.512 38.487 0.100 0.000 0.985 412 N HN 0.591 nan 8.380 nan 0.000 0.429 413 S N -1.298 114.449 115.700 0.079 0.000 2.483 413 S HA 0.283 4.753 4.470 -0.001 0.000 0.221 413 S C 1.616 176.254 174.600 0.064 0.000 1.030 413 S CA 0.324 58.562 58.200 0.063 0.000 0.925 413 S CB 0.426 63.661 63.200 0.059 0.000 0.795 413 S HN 0.374 nan 8.310 nan 0.000 0.511 414 G N 0.885 109.735 108.800 0.084 0.000 2.136 414 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.242 414 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.242 414 G C 0.281 175.277 174.900 0.160 0.000 0.989 414 G CA -0.175 44.970 45.100 0.075 0.000 0.682 414 G HN 1.068 nan 8.290 nan 0.000 0.522 415 G N -0.747 108.162 108.800 0.182 0.000 2.389 415 G HA2 0.678 4.637 3.960 -0.001 0.000 0.317 415 G HA3 0.678 4.637 3.960 -0.001 0.000 0.317 415 G C -0.030 175.006 174.900 0.227 0.000 1.137 415 G CA -0.605 44.612 45.100 0.194 0.000 0.870 415 G HN 0.887 nan 8.290 nan 0.000 0.496 416 L N 2.454 123.752 121.223 0.125 0.000 2.462 416 L HA 0.297 4.637 4.340 -0.001 0.000 0.272 416 L C 1.265 178.064 176.870 -0.118 0.000 1.166 416 L CA 0.359 55.077 54.840 -0.203 0.000 0.880 416 L CB 1.430 43.368 42.059 -0.201 0.000 1.142 416 L HN 0.436 nan 8.230 nan 0.000 0.473 417 V N 1.076 120.901 119.914 -0.148 0.000 3.570 417 V HA 0.413 4.532 4.120 -0.001 0.000 0.257 417 V C 0.204 176.289 176.094 -0.015 0.000 1.272 417 V CA 0.295 62.555 62.300 -0.066 0.000 1.079 417 V CB -0.310 31.483 31.823 -0.051 0.000 0.829 417 V HN 0.927 nan 8.190 nan 0.000 0.454 418 H N -0.183 118.768 119.070 -0.198 0.000 3.037 418 H HA 0.679 5.235 4.556 -0.001 0.000 0.336 418 H C -1.589 173.620 175.328 -0.198 0.000 1.323 418 H CA -0.453 55.485 56.048 -0.183 0.000 1.159 418 H CB 1.908 31.553 29.762 -0.196 0.000 1.882 418 H HN 0.329 nan 8.280 nan 0.000 0.535 419 Q N 2.588 121.818 119.800 -0.950 0.000 2.274 419 Q HA 0.426 4.766 4.340 -0.001 0.000 0.268 419 Q C -1.070 174.449 176.000 -0.802 0.000 1.015 419 Q CA -0.757 54.651 55.803 -0.658 0.000 0.775 419 Q CB 2.861 31.378 28.738 -0.369 0.000 1.256 419 Q HN 0.438 nan 8.270 nan 0.000 0.442 420 L N 2.569 123.475 121.223 -0.527 0.000 2.289 420 L HA 0.650 4.989 4.340 -0.001 0.000 0.285 420 L C -0.202 176.491 176.870 -0.296 0.000 1.049 420 L CA -0.328 54.244 54.840 -0.447 0.000 0.804 420 L CB 1.146 42.756 42.059 -0.749 0.000 1.195 420 L HN 0.464 nan 8.230 nan 0.000 0.428 421 R N 1.801 122.252 120.500 -0.082 0.000 2.629 421 R HA 0.371 4.710 4.340 -0.001 0.000 0.266 421 R C -2.082 174.367 176.300 0.249 0.000 1.051 421 R CA -0.575 55.583 56.100 0.096 0.000 0.895 421 R CB 2.068 32.389 30.300 0.035 0.000 1.246 421 R HN 0.613 nan 8.270 nan 0.000 0.459 422 D N 3.653 124.236 120.400 0.305 0.000 2.990 422 D HA 0.236 4.875 4.640 -0.001 0.000 0.227 422 D C -1.944 174.441 176.300 0.141 0.000 1.249 422 D CA -1.771 52.371 54.000 0.237 0.000 0.891 422 D CB 2.496 43.454 40.800 0.264 0.000 1.647 422 D HN 0.257 nan 8.370 nan 0.000 0.530 423 P HA -0.082 nan 4.420 nan 0.000 0.219 423 P C 0.488 177.813 177.300 0.042 0.000 1.146 423 P CA 0.938 64.074 63.100 0.059 0.000 0.808 423 P CB 0.265 31.992 31.700 0.045 0.000 0.779 424 N N -0.286 118.432 118.700 0.031 0.000 2.571 424 N HA 0.124 4.863 4.740 -0.001 0.000 0.189 424 N C 0.280 175.793 175.510 0.005 0.000 1.154 424 N CA 0.080 53.132 53.050 0.003 0.000 0.907 424 N CB -0.038 38.434 38.487 -0.025 0.000 0.977 424 N HN 0.118 nan 8.380 nan 0.000 0.449 425 A N 0.081 122.929 122.820 0.046 0.000 2.605 425 A HA 0.681 5.000 4.320 -0.001 0.000 0.293 425 A C 0.329 177.970 177.584 0.094 0.000 1.216 425 A CA -0.666 51.414 52.037 0.072 0.000 0.742 425 A CB 0.786 19.854 19.000 0.113 0.000 1.170 425 A HN 0.164 nan 8.150 nan 0.000 0.443 426 A N 1.697 124.554 122.820 0.062 0.000 2.348 426 A HA 0.553 4.873 4.320 -0.001 0.000 0.224 426 A C 1.182 178.797 177.584 0.052 0.000 1.227 426 A CA 0.724 52.794 52.037 0.055 0.000 0.885 426 A CB -0.088 18.931 19.000 0.033 0.000 0.933 426 A HN 1.190 nan 8.150 nan 0.000 0.506 427 G N -0.396 108.439 108.800 0.059 0.000 2.562 427 G HA2 0.481 4.440 3.960 -0.001 0.000 0.275 427 G HA3 0.481 4.440 3.960 -0.001 0.000 0.275 427 G C -0.121 174.812 174.900 0.056 0.000 1.196 427 G CA -0.705 44.425 45.100 0.050 0.000 0.908 427 G HN 0.251 nan 8.290 nan 0.000 0.524 428 I N 0.214 120.796 120.570 0.019 0.000 2.533 428 I HA 0.081 4.250 4.170 -0.001 0.000 0.284 428 I C 0.052 176.206 176.117 0.061 0.000 1.109 428 I CA 0.344 61.648 61.300 0.007 0.000 1.412 428 I CB 0.788 38.704 38.000 -0.139 0.000 1.396 428 I HN 0.144 nan 8.210 nan 0.000 0.543 429 I N 6.315 126.944 120.570 0.099 0.000 2.310 429 I HA 0.137 4.307 4.170 -0.001 0.000 0.287 429 I C 1.019 177.209 176.117 0.122 0.000 1.073 429 I CA 0.096 61.474 61.300 0.130 0.000 1.216 429 I CB 0.988 39.090 38.000 0.170 0.000 1.415 429 I HN 0.639 nan 8.210 nan 0.000 0.480 430 S N 5.541 121.308 115.700 0.112 0.000 2.377 430 S HA 0.192 4.661 4.470 -0.001 0.000 0.223 430 S C 0.720 175.382 174.600 0.103 0.000 1.030 430 S CA 0.641 58.905 58.200 0.106 0.000 0.970 430 S CB 0.093 63.348 63.200 0.092 0.000 0.830 430 S HN 0.413 nan 8.310 nan 0.000 0.473 431 L N 2.322 123.611 121.223 0.109 0.000 2.329 431 L HA 0.537 4.876 4.340 -0.001 0.000 0.279 431 L C -0.646 176.293 176.870 0.116 0.000 1.014 431 L CA -0.542 54.363 54.840 0.108 0.000 0.814 431 L CB 1.139 43.264 42.059 0.110 0.000 1.257 431 L HN 0.097 nan 8.230 nan 0.000 0.424 432 N N 2.949 121.707 118.700 0.096 0.000 2.397 432 N HA 0.401 5.141 4.740 -0.001 0.000 0.291 432 N C -1.408 174.150 175.510 0.080 0.000 1.065 432 N CA -0.666 52.428 53.050 0.074 0.000 0.884 432 N CB 3.143 41.635 38.487 0.008 0.000 1.551 432 N HN 0.505 nan 8.380 nan 0.000 0.487 433 K N 1.881 122.365 120.400 0.141 0.000 2.553 433 K HA 0.387 4.706 4.320 -0.001 0.000 0.250 433 K C -1.298 175.497 176.600 0.326 0.000 0.953 433 K CA -0.463 55.976 56.287 0.253 0.000 0.800 433 K CB 1.664 34.384 32.500 0.367 0.000 1.243 433 K HN 0.217 nan 8.250 nan 0.000 0.435 434 F N 1.321 121.392 119.950 0.202 0.000 2.429 434 F HA 0.187 4.713 4.527 -0.001 0.000 0.348 434 F C 1.299 176.845 175.800 -0.424 0.000 1.109 434 F CA 0.436 58.442 58.000 0.010 0.000 1.232 434 F CB 1.529 40.493 39.000 -0.060 0.000 1.157 434 F HN 0.350 nan 8.300 nan 0.000 0.564 435 S N 3.521 118.827 115.700 -0.657 0.000 2.566 435 S HA 0.038 4.507 4.470 -0.001 0.000 0.280 435 S C -1.387 172.866 174.600 -0.577 0.000 1.343 435 S CA -0.983 56.425 58.200 -1.320 0.000 1.036 435 S CB 0.774 63.317 63.200 -1.094 0.000 0.866 435 S HN 0.358 nan 8.310 nan 0.000 0.526 436 P HA -0.066 nan 4.420 nan 0.000 0.217 436 P C 1.058 178.216 177.300 -0.237 0.000 1.148 436 P CA 1.282 64.239 63.100 -0.238 0.000 0.828 436 P CB -0.063 31.558 31.700 -0.132 0.000 0.783 437 T N -2.800 111.615 114.554 -0.232 0.000 3.055 437 T HA 0.168 4.518 4.350 -0.001 0.000 0.265 437 T C 1.577 176.178 174.700 -0.165 0.000 1.111 437 T CA 0.923 62.923 62.100 -0.167 0.000 1.118 437 T CB -0.720 68.081 68.868 -0.111 0.000 0.909 437 T HN 0.263 nan 8.240 nan 0.000 0.501 438 G N 2.839 111.510 108.800 -0.214 0.000 2.148 438 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.254 438 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.254 438 G C 0.313 175.392 174.900 0.297 0.000 0.981 438 G CA 0.422 45.393 45.100 -0.214 0.000 0.670 438 G HN 0.680 nan 8.290 nan 0.000 0.528 439 D N -0.778 119.801 120.400 0.299 0.000 2.440 439 D HA 0.392 5.032 4.640 -0.001 0.000 0.216 439 D C 0.487 177.085 176.300 0.496 0.000 1.150 439 D CA 0.083 54.385 54.000 0.503 0.000 0.832 439 D CB 0.494 41.480 40.800 0.309 0.000 0.992 439 D HN 0.482 nan 8.370 nan 0.000 0.502 440 V N 0.435 120.616 119.914 0.444 0.000 2.841 440 V HA 0.452 4.571 4.120 -0.001 0.000 0.310 440 V C -1.194 175.182 176.094 0.470 0.000 1.090 440 V CA -1.084 61.473 62.300 0.428 0.000 0.930 440 V CB 2.466 34.469 31.823 0.299 0.000 1.014 440 V HN 0.063 nan 8.190 nan 0.000 0.425 441 L N 3.460 124.975 121.223 0.487 0.000 2.319 441 L HA 0.900 5.239 4.340 -0.001 0.000 0.281 441 L C 0.225 177.422 176.870 0.545 0.000 1.005 441 L CA -0.124 54.874 54.840 0.264 0.000 0.828 441 L CB 1.178 43.171 42.059 -0.110 0.000 1.227 441 L HN 0.866 nan 8.230 nan 0.000 0.415 442 A N 3.521 126.712 122.820 0.618 0.000 2.309 442 A HA 0.829 5.148 4.320 -0.001 0.000 0.298 442 A C -0.316 177.448 177.584 0.300 0.000 1.165 442 A CA -0.322 51.938 52.037 0.372 0.000 0.821 442 A CB 0.602 19.634 19.000 0.054 0.000 1.102 442 A HN 0.700 nan 8.150 nan 0.000 0.500 443 S N -0.003 115.862 115.700 0.275 0.000 2.548 443 S HA 0.750 5.219 4.470 -0.001 0.000 0.286 443 S C -0.014 174.699 174.600 0.188 0.000 1.098 443 S CA -0.230 58.131 58.200 0.269 0.000 0.930 443 S CB 2.015 65.490 63.200 0.459 0.000 1.070 443 S HN 1.243 nan 8.310 nan 0.000 0.480 444 G N 1.601 110.500 108.800 0.165 0.000 2.437 444 G HA2 0.600 4.560 3.960 -0.001 0.000 0.315 444 G HA3 0.600 4.560 3.960 -0.001 0.000 0.315 444 G C -0.890 174.096 174.900 0.143 0.000 1.210 444 G CA -0.445 44.741 45.100 0.142 0.000 0.943 444 G HN 0.594 nan 8.290 nan 0.000 0.471 445 M N 4.725 124.411 119.600 0.144 0.000 2.067 445 M HA 0.480 4.959 4.480 -0.001 0.000 0.286 445 M C 0.961 177.354 176.300 0.156 0.000 0.922 445 M CA 0.396 55.780 55.300 0.140 0.000 0.937 445 M CB 0.801 33.487 32.600 0.143 0.000 1.550 445 M HN 1.038 nan 8.290 nan 0.000 0.433 446 G N 3.858 112.757 108.800 0.164 0.000 2.690 446 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.334 446 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.334 446 G C -0.002 175.092 174.900 0.323 0.000 1.250 446 G CA 1.101 46.356 45.100 0.257 0.000 0.994 446 G HN 0.691 nan 8.290 nan 0.000 0.549 447 F N 3.284 123.271 119.950 0.062 0.000 2.780 447 F HA 0.245 4.771 4.527 -0.001 0.000 0.299 447 F C 1.595 177.444 175.800 0.082 0.000 1.146 447 F CA 0.442 58.495 58.000 0.089 0.000 1.428 447 F CB -0.080 38.957 39.000 0.061 0.000 1.115 447 F HN 0.130 nan 8.300 nan 0.000 0.583 448 N N 0.720 119.553 118.700 0.222 0.000 2.443 448 N HA 0.380 5.119 4.740 -0.001 0.000 0.295 448 N C -0.604 174.955 175.510 0.082 0.000 1.076 448 N CA -0.350 52.762 53.050 0.103 0.000 0.919 448 N CB 2.295 40.822 38.487 0.067 0.000 1.176 448 N HN -0.057 nan 8.380 nan 0.000 0.487 449 I N 2.068 122.648 120.570 0.017 0.000 2.336 449 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 449 I C -0.181 175.968 176.117 0.053 0.000 0.991 449 I CA -0.537 60.796 61.300 0.056 0.000 1.227 449 I CB 0.903 38.931 38.000 0.047 0.000 1.366 449 I HN 0.178 nan 8.210 nan 0.000 0.466 450 L N 6.644 127.899 121.223 0.053 0.000 2.346 450 L HA 0.596 4.936 4.340 -0.001 0.000 0.276 450 L C -0.698 176.107 176.870 -0.108 0.000 1.006 450 L CA -0.847 53.938 54.840 -0.091 0.000 0.817 450 L CB 1.927 43.906 42.059 -0.133 0.000 1.272 450 L HN 0.381 nan 8.230 nan 0.000 0.421 451 I N 1.462 121.864 120.570 -0.279 0.000 2.389 451 I HA 0.311 4.481 4.170 -0.001 0.000 0.288 451 I C -0.939 175.032 176.117 -0.243 0.000 0.999 451 I CA -0.593 60.568 61.300 -0.232 0.000 1.129 451 I CB 1.396 39.074 38.000 -0.536 0.000 1.288 451 I HN 0.558 nan 8.210 nan 0.000 0.444 452 W N 5.574 126.933 121.300 0.098 0.000 2.520 452 W HA 0.553 5.212 4.660 -0.001 0.000 0.323 452 W C 0.157 176.721 176.519 0.075 0.000 1.062 452 W CA -0.329 57.106 57.345 0.149 0.000 1.215 452 W CB 1.245 30.859 29.460 0.257 0.000 1.340 452 W HN 0.415 nan 8.180 nan 0.000 0.516 453 N N 0.643 119.403 118.700 0.100 0.000 2.494 453 N HA 0.397 5.137 4.740 -0.001 0.000 0.270 453 N C -1.479 173.699 175.510 -0.554 0.000 1.285 453 N CA -1.210 51.654 53.050 -0.310 0.000 0.812 453 N CB 2.248 40.598 38.487 -0.229 0.000 1.557 453 N HN 0.373 nan 8.380 nan 0.000 0.487 454 R N 2.059 122.148 120.500 -0.685 0.000 2.207 454 R HA 0.333 4.672 4.340 -0.001 0.000 0.334 454 R C -0.901 175.291 176.300 -0.180 0.000 1.013 454 R CA 0.252 56.140 56.100 -0.354 0.000 0.858 454 R CB 0.483 30.622 30.300 -0.269 0.000 1.094 454 R HN 0.636 nan 8.270 nan 0.000 0.457 455 E N 0.000 120.143 120.200 -0.095 0.000 2.725 455 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 455 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 455 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440