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 3gyv_1_A DATA FIRST_RESID 36 DATA SEQUENCE TEEQKETLKK LKLYQKEYYD YESKFEYELF LLRQKYHDLY GPIYDKRREA DATA SEQUENCE LVGXXXAKIG TPNLPEFWLR ALRNNNTVSH VIEDHDEEIL VYLNDIRCDY DATA SEQUENCE XXXXXXXXXG FILSFYFATN PFFSNSVLTK TYHMXXXXXX XXXXXLHTEA DATA SEQUENCE TVIDWYDNKN ILKXXXXXXX XXXXXXXXXX XXXXXXRDSF FHFFTSHKXX DATA SEQUENCE XXXXXXXXXX XEVAQLEMII EGDYEVALTI KERIIPYAVD YYLGII 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.697 174.700 -0.005 0.000 1.109 36 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 36 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 37 E N 0.961 121.158 120.200 -0.004 0.000 2.150 37 E HA -0.064 4.336 4.350 0.085 0.000 0.193 37 E C 1.627 178.224 176.600 -0.006 0.000 0.985 37 E CA 1.169 57.566 56.400 -0.006 0.000 0.814 37 E CB -0.116 29.581 29.700 -0.005 0.000 0.752 37 E HN 0.851 nan 8.360 nan 0.000 0.466 38 E N 0.897 121.095 120.200 -0.004 0.000 2.072 38 E HA -0.161 4.240 4.350 0.085 0.000 0.191 38 E C 2.041 178.638 176.600 -0.004 0.000 0.985 38 E CA 0.727 57.125 56.400 -0.003 0.000 0.801 38 E CB 0.129 29.829 29.700 -0.001 0.000 0.750 38 E HN 0.294 nan 8.360 nan 0.000 0.452 39 Q N 0.385 120.183 119.800 -0.004 0.000 2.096 39 Q HA -0.183 4.208 4.340 0.085 0.000 0.204 39 Q C 2.136 178.130 176.000 -0.011 0.000 0.982 39 Q CA 1.437 57.237 55.803 -0.006 0.000 0.850 39 Q CB -0.043 28.693 28.738 -0.005 0.000 0.901 39 Q HN 0.106 nan 8.270 nan 0.000 0.422 40 K N 0.380 120.773 120.400 -0.012 0.000 2.063 40 K HA -0.176 4.195 4.320 0.085 0.000 0.208 40 K C 2.072 178.658 176.600 -0.024 0.000 1.048 40 K CA 1.004 57.281 56.287 -0.017 0.000 0.928 40 K CB 0.027 32.519 32.500 -0.013 0.000 0.713 40 K HN 0.118 nan 8.250 nan 0.000 0.442 41 E N 0.277 120.465 120.200 -0.020 0.000 2.110 41 E HA -0.133 4.268 4.350 0.085 0.000 0.193 41 E C 2.040 178.619 176.600 -0.035 0.000 0.988 41 E CA 1.235 57.619 56.400 -0.026 0.000 0.804 41 E CB -0.193 29.498 29.700 -0.015 0.000 0.745 41 E HN 0.247 nan 8.360 nan 0.000 0.458 42 T N 1.647 116.186 114.554 -0.024 0.000 2.684 42 T HA -0.178 4.223 4.350 0.085 0.000 0.267 42 T C 1.873 176.542 174.700 -0.051 0.000 1.036 42 T CA 1.150 63.236 62.100 -0.023 0.000 1.148 42 T CB -0.294 68.572 68.868 -0.004 0.000 0.863 42 T HN 0.057 nan 8.240 nan 0.000 0.436 43 L N 1.115 122.311 121.223 -0.045 0.000 2.131 43 L HA -0.011 4.379 4.340 0.085 0.000 0.210 43 L C 2.212 179.032 176.870 -0.084 0.000 1.092 43 L CA 1.711 56.520 54.840 -0.053 0.000 0.759 43 L CB -0.422 41.617 42.059 -0.033 0.000 0.903 43 L HN 0.089 nan 8.230 nan 0.000 0.435 44 K N -0.227 120.120 120.400 -0.088 0.000 2.026 44 K HA -0.199 4.172 4.320 0.085 0.000 0.208 44 K C 2.039 178.519 176.600 -0.200 0.000 1.048 44 K CA 1.769 57.990 56.287 -0.109 0.000 0.929 44 K CB -0.245 32.206 32.500 -0.082 0.000 0.713 44 K HN 0.394 nan 8.250 nan 0.000 0.439 45 K N 0.740 120.987 120.400 -0.256 0.000 2.032 45 K HA -0.159 4.211 4.320 0.085 0.000 0.209 45 K C 2.176 178.277 176.600 -0.831 0.000 1.048 45 K CA 1.213 57.171 56.287 -0.549 0.000 0.927 45 K CB -0.254 32.025 32.500 -0.370 0.000 0.712 45 K HN -0.045 nan 8.250 nan 0.000 0.441 46 L N 1.723 122.719 121.223 -0.379 0.000 2.083 46 L HA -0.165 4.226 4.340 0.085 0.000 0.209 46 L C 2.061 178.843 176.870 -0.147 0.000 1.083 46 L CA 1.712 56.441 54.840 -0.185 0.000 0.752 46 L CB -0.333 41.696 42.059 -0.050 0.000 0.899 46 L HN 0.078 nan 8.230 nan 0.000 0.433 47 K N -0.888 119.428 120.400 -0.141 0.000 2.057 47 K HA -0.192 4.179 4.320 0.085 0.000 0.207 47 K C 2.085 178.631 176.600 -0.090 0.000 1.049 47 K CA 1.249 57.487 56.287 -0.082 0.000 0.931 47 K CB -0.375 32.091 32.500 -0.056 0.000 0.714 47 K HN 0.139 nan 8.250 nan 0.000 0.440 48 L N 0.191 121.299 121.223 -0.193 0.000 1.994 48 L HA -0.218 4.173 4.340 0.085 0.000 0.208 48 L C 1.985 178.844 176.870 -0.019 0.000 1.071 48 L CA 1.589 56.338 54.840 -0.152 0.000 0.745 48 L CB -0.284 41.618 42.059 -0.262 0.000 0.892 48 L HN 0.153 nan 8.230 nan 0.000 0.431 49 Y N -1.063 119.241 120.300 0.006 0.000 2.421 49 Y HA -0.179 4.421 4.550 0.084 0.000 0.292 49 Y C 2.631 178.533 175.900 0.004 0.000 1.136 49 Y CA 1.033 59.142 58.100 0.016 0.000 1.255 49 Y CB -0.924 37.542 38.460 0.009 0.000 0.991 49 Y HN 0.354 nan 8.280 nan 0.000 0.552 50 Q N 0.776 120.614 119.800 0.064 0.000 2.187 50 Q HA -0.065 4.326 4.340 0.085 0.000 0.199 50 Q C 1.815 177.732 176.000 -0.137 0.000 0.957 50 Q CA 1.366 57.107 55.803 -0.104 0.000 0.857 50 Q CB 0.032 28.677 28.738 -0.157 0.000 0.929 50 Q HN 0.341 nan 8.270 nan 0.000 0.453 51 K N 0.222 120.641 120.400 0.032 0.000 2.002 51 K HA -0.187 4.184 4.320 0.085 0.000 0.209 51 K C 2.051 178.718 176.600 0.112 0.000 1.048 51 K CA 1.508 57.876 56.287 0.135 0.000 0.930 51 K CB -0.190 32.370 32.500 0.100 0.000 0.714 51 K HN 0.290 nan 8.250 nan 0.000 0.438 52 E N 0.196 120.452 120.200 0.094 0.000 2.070 52 E HA -0.284 4.117 4.350 0.085 0.000 0.197 52 E C 1.967 178.624 176.600 0.094 0.000 1.004 52 E CA 1.502 57.945 56.400 0.072 0.000 0.805 52 E CB -0.190 29.600 29.700 0.149 0.000 0.744 52 E HN 0.341 nan 8.360 nan 0.000 0.451 53 Y N 0.075 120.396 120.300 0.034 0.000 2.069 53 Y HA -0.341 4.257 4.550 0.080 0.000 0.278 53 Y C 2.031 177.967 175.900 0.060 0.000 1.175 53 Y CA 2.294 60.408 58.100 0.024 0.000 1.134 53 Y CB -0.547 37.810 38.460 -0.172 0.000 0.965 53 Y HN 0.173 nan 8.280 nan 0.000 0.498 54 Y N 0.913 121.351 120.300 0.230 0.000 2.315 54 Y HA -0.240 4.359 4.550 0.082 0.000 0.288 54 Y C 2.279 178.167 175.900 -0.019 0.000 1.154 54 Y CA 1.259 59.431 58.100 0.120 0.000 1.229 54 Y CB -0.883 37.661 38.460 0.139 0.000 0.980 54 Y HN 0.309 nan 8.280 nan 0.000 0.540 55 D N -1.428 119.008 120.400 0.059 0.000 2.117 55 D HA -0.187 4.504 4.640 0.085 0.000 0.198 55 D C 1.912 178.121 176.300 -0.151 0.000 0.982 55 D CA 1.370 55.309 54.000 -0.101 0.000 0.828 55 D CB -0.475 40.178 40.800 -0.245 0.000 0.967 55 D HN 0.327 nan 8.370 nan 0.000 0.464 56 Y N 1.206 121.453 120.300 -0.088 0.000 2.220 56 Y HA -0.052 4.548 4.550 0.083 0.000 0.291 56 Y C 2.433 178.263 175.900 -0.118 0.000 1.129 56 Y CA 0.746 58.771 58.100 -0.124 0.000 1.161 56 Y CB -0.442 37.893 38.460 -0.208 0.000 0.997 56 Y HN -0.005 nan 8.280 nan 0.000 0.522 57 E N -0.460 119.695 120.200 -0.076 0.000 2.209 57 E HA -0.198 4.203 4.350 0.085 0.000 0.196 57 E C 2.196 178.878 176.600 0.138 0.000 0.993 57 E CA 1.312 57.714 56.400 0.003 0.000 0.819 57 E CB -0.077 29.625 29.700 0.003 0.000 0.745 57 E HN 0.297 nan 8.360 nan 0.000 0.477 58 S N 0.201 115.954 115.700 0.088 0.000 2.343 58 S HA -0.132 4.388 4.470 0.085 0.000 0.219 58 S C 1.728 176.360 174.600 0.053 0.000 1.033 58 S CA 1.369 59.600 58.200 0.052 0.000 1.014 58 S CB -0.087 63.122 63.200 0.015 0.000 0.915 58 S HN 0.232 nan 8.310 nan 0.000 0.435 59 K N -0.059 120.386 120.400 0.074 0.000 2.103 59 K HA -0.131 4.240 4.320 0.085 0.000 0.207 59 K C 1.777 178.469 176.600 0.153 0.000 1.048 59 K CA 1.421 57.775 56.287 0.112 0.000 0.930 59 K CB -0.312 32.265 32.500 0.129 0.000 0.716 59 K HN 0.303 nan 8.250 nan 0.000 0.444 60 F N 2.377 122.330 119.950 0.005 0.000 1.997 60 F HA -0.248 4.323 4.527 0.072 0.000 0.296 60 F C 1.976 177.706 175.800 -0.115 0.000 1.160 60 F CA 1.773 59.752 58.000 -0.034 0.000 1.176 60 F CB -0.497 38.478 39.000 -0.041 0.000 0.964 60 F HN 0.007 nan 8.300 nan 0.000 0.484 61 E N -1.192 118.862 120.200 -0.244 0.000 2.169 61 E HA -0.346 4.055 4.350 0.085 0.000 0.202 61 E C 2.060 178.056 176.600 -1.008 0.000 1.016 61 E CA 1.935 57.958 56.400 -0.629 0.000 0.817 61 E CB -0.628 28.811 29.700 -0.434 0.000 0.736 61 E HN 0.644 nan 8.360 nan 0.000 0.462 62 Y N 1.751 121.643 120.300 -0.680 0.000 2.114 62 Y HA -0.211 4.390 4.550 0.085 0.000 0.284 62 Y C 2.002 177.727 175.900 -0.291 0.000 1.143 62 Y CA 1.773 59.595 58.100 -0.462 0.000 1.135 62 Y CB 0.012 38.366 38.460 -0.176 0.000 0.980 62 Y HN -0.032 nan 8.280 nan 0.000 0.499 63 E N -0.309 119.760 120.200 -0.220 0.000 2.204 63 E HA -0.208 4.193 4.350 0.085 0.000 0.195 63 E C 2.052 178.461 176.600 -0.319 0.000 0.990 63 E CA 1.184 57.445 56.400 -0.231 0.000 0.821 63 E CB -0.318 29.332 29.700 -0.083 0.000 0.750 63 E HN 0.432 nan 8.360 nan 0.000 0.477 64 L N 0.444 121.366 121.223 -0.501 0.000 2.072 64 L HA -0.116 4.275 4.340 0.085 0.000 0.205 64 L C 1.989 178.767 176.870 -0.154 0.000 1.079 64 L CA 1.468 56.047 54.840 -0.436 0.000 0.752 64 L CB -0.475 41.171 42.059 -0.689 0.000 0.906 64 L HN -0.076 nan 8.230 nan 0.000 0.436 65 F N -0.242 119.566 119.950 -0.237 0.000 2.069 65 F HA -0.230 4.342 4.527 0.076 0.000 0.298 65 F C 2.485 178.171 175.800 -0.191 0.000 1.113 65 F CA 1.232 59.113 58.000 -0.199 0.000 1.214 65 F CB -1.453 37.424 39.000 -0.206 0.000 0.978 65 F HN 0.033 nan 8.300 nan 0.000 0.474 66 L N -0.784 120.386 121.223 -0.088 0.000 1.997 66 L HA -0.274 4.117 4.340 0.085 0.000 0.216 66 L C 2.540 179.403 176.870 -0.012 0.000 1.074 66 L CA 1.042 55.808 54.840 -0.123 0.000 0.763 66 L CB -0.684 41.230 42.059 -0.240 0.000 0.890 66 L HN 0.145 nan 8.230 nan 0.000 0.434 67 L N -0.363 120.855 121.223 -0.008 0.000 2.046 67 L HA -0.207 4.184 4.340 0.085 0.000 0.208 67 L C 2.703 179.673 176.870 0.165 0.000 1.077 67 L CA 1.712 56.601 54.840 0.081 0.000 0.747 67 L CB -0.590 41.472 42.059 0.004 0.000 0.896 67 L HN 0.118 nan 8.230 nan 0.000 0.432 68 R N -1.284 119.291 120.500 0.125 0.000 2.066 68 R HA -0.140 4.250 4.340 0.085 0.000 0.232 68 R C 2.159 178.612 176.300 0.255 0.000 1.131 68 R CA 1.265 57.485 56.100 0.200 0.000 0.955 68 R CB -0.315 30.089 30.300 0.172 0.000 0.851 68 R HN 0.459 nan 8.270 nan 0.000 0.432 69 Q N 0.893 120.798 119.800 0.174 0.000 2.050 69 Q HA -0.180 4.210 4.340 0.085 0.000 0.202 69 Q C 1.943 178.010 176.000 0.111 0.000 0.980 69 Q CA 1.306 57.204 55.803 0.157 0.000 0.840 69 Q CB -0.361 28.421 28.738 0.074 0.000 0.898 69 Q HN 0.289 nan 8.270 nan 0.000 0.424 70 K N -0.076 120.363 120.400 0.064 0.000 2.059 70 K HA -0.219 4.152 4.320 0.085 0.000 0.212 70 K C 1.903 178.369 176.600 -0.223 0.000 1.050 70 K CA 1.672 57.926 56.287 -0.056 0.000 0.927 70 K CB -0.162 32.327 32.500 -0.019 0.000 0.714 70 K HN 0.189 nan 8.250 nan 0.000 0.447 71 Y N -1.167 119.042 120.300 -0.152 0.000 2.365 71 Y HA -0.095 4.508 4.550 0.089 0.000 0.293 71 Y C 2.326 177.838 175.900 -0.646 0.000 1.119 71 Y CA 1.313 59.143 58.100 -0.450 0.000 1.203 71 Y CB -0.244 37.994 38.460 -0.370 0.000 1.026 71 Y HN 0.315 nan 8.280 nan 0.000 0.549 72 H N 0.225 119.239 119.070 -0.093 0.000 2.390 72 H HA -0.191 4.415 4.556 0.083 0.000 0.298 72 H C 1.236 176.517 175.328 -0.079 0.000 1.106 72 H CA 2.357 58.419 56.048 0.022 0.000 1.297 72 H CB -0.112 29.710 29.762 0.101 0.000 1.375 72 H HN 0.268 nan 8.280 nan 0.000 0.509 73 D N -0.876 119.493 120.400 -0.051 0.000 2.317 73 D HA -0.019 4.671 4.640 0.085 0.000 0.211 73 D C 1.865 178.021 176.300 -0.239 0.000 0.966 73 D CA 0.509 54.441 54.000 -0.112 0.000 0.876 73 D CB 0.186 40.951 40.800 -0.059 0.000 0.927 73 D HN 0.390 nan 8.370 nan 0.000 0.519 74 L N -0.396 120.582 121.223 -0.408 0.000 2.209 74 L HA -0.075 4.316 4.340 0.085 0.000 0.207 74 L C 1.603 178.263 176.870 -0.351 0.000 1.094 74 L CA 0.531 55.110 54.840 -0.435 0.000 0.790 74 L CB -0.171 41.515 42.059 -0.622 0.000 0.932 74 L HN 0.116 nan 8.230 nan 0.000 0.447 75 Y N 0.301 120.433 120.300 -0.279 0.000 2.133 75 Y HA -0.076 4.523 4.550 0.082 0.000 0.287 75 Y C 2.582 178.069 175.900 -0.688 0.000 1.134 75 Y CA 0.477 58.242 58.100 -0.558 0.000 1.133 75 Y CB -1.634 36.456 38.460 -0.617 0.000 0.987 75 Y HN 0.116 nan 8.280 nan 0.000 0.502 76 G N 1.468 110.080 108.800 -0.314 0.000 2.878 76 G HA2 -0.364 3.647 3.960 0.085 0.000 0.267 76 G HA3 -0.364 3.647 3.960 0.085 0.000 0.267 76 G C -0.483 174.346 174.900 -0.119 0.000 1.104 76 G CA 1.932 46.935 45.100 -0.161 0.000 0.746 76 G HN 0.298 nan 8.290 nan 0.000 0.696 77 P HA -0.078 nan 4.420 nan 0.000 0.216 77 P C 2.023 179.277 177.300 -0.077 0.000 1.153 77 P CA 1.274 64.325 63.100 -0.082 0.000 0.858 77 P CB -0.172 31.475 31.700 -0.087 0.000 0.789 78 I N -2.797 117.691 120.570 -0.138 0.000 2.252 78 I HA -0.264 3.957 4.170 0.085 0.000 0.245 78 I C 2.184 178.296 176.117 -0.007 0.000 1.102 78 I CA 1.364 62.601 61.300 -0.105 0.000 1.385 78 I CB -0.773 37.138 38.000 -0.148 0.000 1.064 78 I HN -0.074 nan 8.210 nan 0.000 0.414 79 Y N 0.850 121.156 120.300 0.010 0.000 2.181 79 Y HA -0.246 4.353 4.550 0.082 0.000 0.288 79 Y C 2.416 178.318 175.900 0.004 0.000 1.146 79 Y CA 0.777 58.886 58.100 0.015 0.000 1.164 79 Y CB -1.045 37.413 38.460 -0.003 0.000 0.982 79 Y HN 0.201 nan 8.280 nan 0.000 0.515 80 D N -0.015 120.464 120.400 0.132 0.000 2.144 80 D HA -0.133 4.558 4.640 0.085 0.000 0.199 80 D C 2.025 178.337 176.300 0.020 0.000 0.984 80 D CA 1.117 55.147 54.000 0.050 0.000 0.834 80 D CB -0.059 40.749 40.800 0.013 0.000 0.955 80 D HN 0.331 nan 8.370 nan 0.000 0.465 81 K N 0.475 120.881 120.400 0.010 0.000 2.026 81 K HA -0.100 4.271 4.320 0.085 0.000 0.208 81 K C 2.203 178.785 176.600 -0.029 0.000 1.048 81 K CA 0.512 56.789 56.287 -0.017 0.000 0.929 81 K CB -0.041 32.444 32.500 -0.025 0.000 0.713 81 K HN 0.008 nan 8.250 nan 0.000 0.439 82 R N 1.471 121.965 120.500 -0.010 0.000 2.096 82 R HA -0.186 4.205 4.340 0.085 0.000 0.240 82 R C 2.288 178.547 176.300 -0.068 0.000 1.139 82 R CA 1.559 57.625 56.100 -0.056 0.000 0.952 82 R CB -0.171 30.140 30.300 0.018 0.000 0.854 82 R HN 0.107 nan 8.270 nan 0.000 0.436 83 R N 0.275 120.788 120.500 0.020 0.000 2.075 83 R HA -0.165 4.226 4.340 0.085 0.000 0.232 83 R C 2.088 178.374 176.300 -0.022 0.000 1.126 83 R CA 1.825 57.942 56.100 0.029 0.000 0.963 83 R CB -0.231 30.089 30.300 0.034 0.000 0.858 83 R HN 0.196 nan 8.270 nan 0.000 0.435 84 E N 0.599 120.779 120.200 -0.032 0.000 2.049 84 E HA -0.181 4.219 4.350 0.085 0.000 0.198 84 E C 1.699 178.264 176.600 -0.058 0.000 1.007 84 E CA 2.085 58.461 56.400 -0.041 0.000 0.809 84 E CB -0.347 29.331 29.700 -0.037 0.000 0.749 84 E HN 0.391 nan 8.360 nan 0.000 0.450 85 A N 0.090 122.860 122.820 -0.083 0.000 1.908 85 A HA -0.155 4.216 4.320 0.085 0.000 0.218 85 A C 2.390 179.889 177.584 -0.141 0.000 1.181 85 A CA 1.727 53.696 52.037 -0.114 0.000 0.627 85 A CB -0.719 18.195 19.000 -0.144 0.000 0.818 85 A HN 0.337 nan 8.150 nan 0.000 0.445 86 L N -0.915 120.203 121.223 -0.175 0.000 2.068 86 L HA -0.063 4.327 4.340 0.085 0.000 0.204 86 L C 2.239 179.058 176.870 -0.084 0.000 1.076 86 L CA 0.815 55.532 54.840 -0.204 0.000 0.753 86 L CB -0.283 41.593 42.059 -0.304 0.000 0.910 86 L HN 0.222 nan 8.230 nan 0.000 0.439 87 V N -0.387 119.507 119.914 -0.033 0.000 3.306 87 V HA 0.206 4.377 4.120 0.085 0.000 0.264 87 V C 1.261 177.354 176.094 -0.003 0.000 1.149 87 V CA 0.559 62.864 62.300 0.009 0.000 1.143 87 V CB -1.221 30.619 31.823 0.029 0.000 0.767 87 V HN 0.600 nan 8.190 nan 0.000 0.476 93 K N 0.445 120.922 120.400 0.128 0.000 2.618 93 K HA 0.373 4.744 4.320 0.085 0.000 0.207 93 K C -0.891 175.890 176.600 0.302 0.000 1.058 93 K CA 0.060 56.464 56.287 0.194 0.000 1.086 93 K CB 0.500 33.088 32.500 0.147 0.000 0.827 93 K HN 0.532 nan 8.250 nan 0.000 0.481 94 I N -0.607 120.090 120.570 0.211 0.000 2.769 94 I HA 0.330 4.551 4.170 0.085 0.000 0.298 94 I C -0.399 175.804 176.117 0.143 0.000 1.128 94 I CA -0.638 60.731 61.300 0.115 0.000 1.031 94 I CB 1.824 39.818 38.000 -0.010 0.000 1.235 94 I HN 0.093 nan 8.210 nan 0.000 0.423 95 G N 3.091 111.972 108.800 0.134 0.000 2.467 95 G HA2 0.460 4.471 3.960 0.085 0.000 0.257 95 G HA3 0.460 4.471 3.960 0.085 0.000 0.257 95 G C 0.019 175.008 174.900 0.149 0.000 1.227 95 G CA 0.395 45.611 45.100 0.193 0.000 0.835 95 G HN 1.428 nan 8.290 nan 0.000 0.556 96 T N -0.165 114.487 114.554 0.163 0.000 3.287 96 T HA -0.150 4.251 4.350 0.085 0.000 0.428 96 T C -1.359 173.363 174.700 0.036 0.000 0.770 96 T CA 0.530 62.686 62.100 0.094 0.000 2.165 96 T CB -1.321 67.609 68.868 0.105 0.000 1.677 96 T HN 0.456 nan 8.240 nan 0.000 0.633 97 P HA -0.011 nan 4.420 nan 0.000 0.219 97 P C 1.402 178.697 177.300 -0.009 0.000 1.150 97 P CA 0.830 63.941 63.100 0.019 0.000 0.814 97 P CB 0.038 31.754 31.700 0.026 0.000 0.787 98 N N -0.903 117.774 118.700 -0.037 0.000 2.571 98 N HA 0.018 4.809 4.740 0.085 0.000 0.189 98 N C 0.274 175.731 175.510 -0.088 0.000 1.154 98 N CA 0.585 53.598 53.050 -0.063 0.000 0.907 98 N CB -0.090 38.348 38.487 -0.082 0.000 0.977 98 N HN 0.141 nan 8.380 nan 0.000 0.449 99 L N -0.169 121.002 121.223 -0.087 0.000 2.409 99 L HA 0.324 4.714 4.340 0.085 0.000 0.262 99 L C -2.770 174.109 176.870 0.015 0.000 1.346 99 L CA -1.207 53.589 54.840 -0.073 0.000 0.848 99 L CB 1.450 43.373 42.059 -0.227 0.000 1.006 99 L HN -0.240 nan 8.230 nan 0.000 0.505 100 P HA 0.094 nan 4.420 nan 0.000 0.266 100 P C -0.088 177.293 177.300 0.136 0.000 1.186 100 P CA 0.649 63.794 63.100 0.075 0.000 0.767 100 P CB 0.339 32.069 31.700 0.050 0.000 0.820 101 E N -1.185 119.093 120.200 0.130 0.000 3.286 101 E HA -0.311 4.090 4.350 0.085 0.000 0.292 101 E C 0.544 177.269 176.600 0.208 0.000 0.928 101 E CA 0.120 56.607 56.400 0.144 0.000 0.982 101 E CB -2.197 27.563 29.700 0.100 0.000 1.500 101 E HN 0.395 nan 8.360 nan 0.000 0.441 102 F N 0.434 120.404 119.950 0.034 0.000 1.993 102 F HA -0.231 4.347 4.527 0.085 0.000 0.297 102 F C 2.173 177.936 175.800 -0.061 0.000 1.177 102 F CA 2.622 60.552 58.000 -0.117 0.000 1.182 102 F CB -0.647 38.039 39.000 -0.523 0.000 0.958 102 F HN 0.145 nan 8.300 nan 0.000 0.496 103 W N 0.200 121.479 121.300 -0.036 0.000 2.325 103 W HA -0.234 4.475 4.660 0.082 0.000 0.299 103 W C 2.270 178.689 176.519 -0.167 0.000 1.215 103 W CA 0.924 58.168 57.345 -0.168 0.000 1.244 103 W CB -1.044 28.407 29.460 -0.016 0.000 1.140 103 W HN 0.221 nan 8.180 nan 0.000 0.523 104 L N 1.294 122.589 121.223 0.120 0.000 1.970 104 L HA -0.214 4.177 4.340 0.085 0.000 0.212 104 L C 2.389 179.225 176.870 -0.056 0.000 1.071 104 L CA 2.002 56.856 54.840 0.022 0.000 0.751 104 L CB -1.038 41.051 42.059 0.049 0.000 0.889 104 L HN -0.050 nan 8.230 nan 0.000 0.432 105 R N -0.377 120.088 120.500 -0.059 0.000 2.073 105 R HA -0.121 4.270 4.340 0.085 0.000 0.234 105 R C 2.284 178.499 176.300 -0.141 0.000 1.134 105 R CA 1.336 57.362 56.100 -0.124 0.000 0.952 105 R CB -0.911 29.262 30.300 -0.211 0.000 0.850 105 R HN 0.569 nan 8.270 nan 0.000 0.433 106 A N 1.713 124.423 122.820 -0.184 0.000 1.881 106 A HA -0.237 4.134 4.320 0.085 0.000 0.219 106 A C 2.225 179.713 177.584 -0.161 0.000 1.215 106 A CA 1.734 53.663 52.037 -0.181 0.000 0.648 106 A CB -0.870 17.891 19.000 -0.398 0.000 0.832 106 A HN 0.210 nan 8.150 nan 0.000 0.455 107 L N -1.834 119.290 121.223 -0.165 0.000 1.994 107 L HA -0.197 4.194 4.340 0.085 0.000 0.208 107 L C 2.866 179.614 176.870 -0.203 0.000 1.071 107 L CA 1.410 56.119 54.840 -0.218 0.000 0.745 107 L CB -0.616 41.296 42.059 -0.245 0.000 0.892 107 L HN 0.251 nan 8.230 nan 0.000 0.431 108 R N 0.636 121.041 120.500 -0.160 0.000 2.119 108 R HA -0.167 4.224 4.340 0.085 0.000 0.246 108 R C 1.615 177.849 176.300 -0.109 0.000 1.146 108 R CA 1.399 57.420 56.100 -0.132 0.000 0.962 108 R CB -1.097 29.139 30.300 -0.106 0.000 0.863 108 R HN 0.421 nan 8.270 nan 0.000 0.442 109 N N 0.953 119.609 118.700 -0.073 0.000 2.501 109 N HA -0.065 4.726 4.740 0.085 0.000 0.195 109 N C -0.053 175.519 175.510 0.102 0.000 1.213 109 N CA 0.167 53.224 53.050 0.012 0.000 0.864 109 N CB -0.209 38.308 38.487 0.050 0.000 0.999 109 N HN 0.178 nan 8.380 nan 0.000 0.454 110 N N 0.916 119.578 118.700 -0.064 0.000 2.424 110 N HA 0.135 4.926 4.740 0.085 0.000 0.271 110 N C 0.377 175.801 175.510 -0.143 0.000 0.985 110 N CA -0.274 52.710 53.050 -0.109 0.000 0.921 110 N CB 0.896 39.155 38.487 -0.380 0.000 1.149 110 N HN -0.170 nan 8.380 nan 0.000 0.492 111 N N 1.792 120.442 118.700 -0.083 0.000 2.018 111 N HA -0.153 4.638 4.740 0.085 0.000 0.196 111 N C 1.229 176.532 175.510 -0.345 0.000 1.043 111 N CA 2.014 54.958 53.050 -0.176 0.000 0.856 111 N CB -0.444 38.034 38.487 -0.016 0.000 1.042 111 N HN 0.574 nan 8.380 nan 0.000 0.423 112 T N 0.170 114.660 114.554 -0.108 0.000 2.746 112 T HA -0.034 4.367 4.350 0.085 0.000 0.267 112 T C 2.021 176.708 174.700 -0.021 0.000 1.039 112 T CA 1.060 63.176 62.100 0.027 0.000 1.142 112 T CB -0.256 68.634 68.868 0.035 0.000 0.866 112 T HN 0.008 nan 8.240 nan 0.000 0.444 113 V N 0.725 120.560 119.914 -0.131 0.000 2.446 113 V HA -0.037 4.134 4.120 0.085 0.000 0.244 113 V C 2.631 178.634 176.094 -0.152 0.000 1.039 113 V CA 1.248 63.474 62.300 -0.123 0.000 1.045 113 V CB -0.749 30.958 31.823 -0.193 0.000 0.681 113 V HN 0.417 nan 8.190 nan 0.000 0.459 114 S N -0.468 115.088 115.700 -0.240 0.000 2.407 114 S HA -0.300 4.221 4.470 0.085 0.000 0.235 114 S C 1.842 176.359 174.600 -0.139 0.000 1.036 114 S CA 2.204 60.270 58.200 -0.223 0.000 1.013 114 S CB -0.413 62.631 63.200 -0.260 0.000 0.820 114 S HN 0.801 nan 8.310 nan 0.000 0.476 115 H N -0.203 118.865 119.070 -0.004 0.000 2.353 115 H HA -0.055 4.550 4.556 0.082 0.000 0.300 115 H C 2.171 177.526 175.328 0.044 0.000 1.090 115 H CA 1.682 57.743 56.048 0.022 0.000 1.327 115 H CB -0.134 29.645 29.762 0.029 0.000 1.383 115 H HN 0.469 nan 8.280 nan 0.000 0.508 116 V N -0.559 119.458 119.914 0.172 0.000 3.306 116 V HA 0.093 4.264 4.120 0.085 0.000 0.264 116 V C 0.743 176.933 176.094 0.160 0.000 1.149 116 V CA 0.567 62.979 62.300 0.186 0.000 1.143 116 V CB -0.487 31.479 31.823 0.238 0.000 0.767 116 V HN 0.159 nan 8.190 nan 0.000 0.476 117 I N 2.753 123.352 120.570 0.048 0.000 2.297 117 I HA 0.373 4.594 4.170 0.085 0.000 0.291 117 I C 0.092 176.188 176.117 -0.036 0.000 1.033 117 I CA -0.219 61.059 61.300 -0.037 0.000 1.253 117 I CB 0.764 38.655 38.000 -0.182 0.000 1.396 117 I HN 0.263 nan 8.210 nan 0.000 0.476 118 E N 4.957 125.107 120.200 -0.083 0.000 2.280 118 E HA 0.156 4.556 4.350 0.085 0.000 0.264 118 E C 0.174 176.661 176.600 -0.189 0.000 1.064 118 E CA -0.619 55.689 56.400 -0.153 0.000 0.900 118 E CB 1.037 30.551 29.700 -0.310 0.000 1.123 118 E HN 0.422 nan 8.360 nan 0.000 0.418 119 D N 0.758 121.128 120.400 -0.050 0.000 2.158 119 D HA -0.184 4.507 4.640 0.085 0.000 0.197 119 D C 1.608 177.935 176.300 0.045 0.000 0.995 119 D CA 1.397 55.413 54.000 0.027 0.000 0.846 119 D CB -0.123 40.736 40.800 0.099 0.000 0.941 119 D HN 0.553 nan 8.370 nan 0.000 0.456 120 H N -0.511 118.619 119.070 0.100 0.000 2.548 120 H HA 0.065 4.672 4.556 0.085 0.000 0.268 120 H C 0.717 176.116 175.328 0.118 0.000 0.975 120 H CA 0.549 56.658 56.048 0.101 0.000 1.195 120 H CB 0.094 29.909 29.762 0.088 0.000 1.397 120 H HN 0.027 nan 8.280 nan 0.000 0.572 121 D N 1.731 122.055 120.400 -0.126 0.000 2.194 121 D HA -0.092 4.599 4.640 0.085 0.000 0.204 121 D C 1.874 178.272 176.300 0.163 0.000 0.964 121 D CA 0.576 54.673 54.000 0.162 0.000 0.846 121 D CB 0.024 40.943 40.800 0.199 0.000 0.962 121 D HN 0.567 nan 8.370 nan 0.000 0.490 122 E N 0.900 121.145 120.200 0.075 0.000 2.130 122 E HA -0.224 4.177 4.350 0.085 0.000 0.196 122 E C 1.807 178.470 176.600 0.105 0.000 0.998 122 E CA 1.209 57.656 56.400 0.078 0.000 0.806 122 E CB -0.181 29.547 29.700 0.046 0.000 0.738 122 E HN 0.566 nan 8.360 nan 0.000 0.459 123 E N 0.502 120.764 120.200 0.103 0.000 2.478 123 E HA -0.101 4.300 4.350 0.085 0.000 0.198 123 E C 1.708 178.392 176.600 0.141 0.000 1.046 123 E CA 0.571 57.068 56.400 0.163 0.000 0.870 123 E CB -0.087 29.779 29.700 0.277 0.000 0.818 123 E HN 0.360 nan 8.360 nan 0.000 0.527 124 I N 0.350 120.876 120.570 -0.072 0.000 2.810 124 I HA -0.080 4.141 4.170 0.085 0.000 0.262 124 I C 2.173 178.573 176.117 0.471 0.000 1.131 124 I CA 0.253 61.509 61.300 -0.073 0.000 1.453 124 I CB -0.074 37.626 38.000 -0.499 0.000 1.161 124 I HN 0.076 nan 8.210 nan 0.000 0.444 125 L N 1.167 122.658 121.223 0.447 0.000 2.201 125 L HA -0.120 4.271 4.340 0.085 0.000 0.212 125 L C 2.567 179.632 176.870 0.325 0.000 1.105 125 L CA 0.822 55.940 54.840 0.463 0.000 0.775 125 L CB -0.570 41.642 42.059 0.254 0.000 0.913 125 L HN 0.234 nan 8.230 nan 0.000 0.440 126 V N -4.394 115.644 119.914 0.206 0.000 2.982 126 V HA -0.267 3.904 4.120 0.085 0.000 0.265 126 V C 1.644 177.741 176.094 0.006 0.000 1.122 126 V CA 1.397 63.734 62.300 0.062 0.000 1.143 126 V CB -1.312 30.468 31.823 -0.072 0.000 0.726 126 V HN 0.350 nan 8.190 nan 0.000 0.507 127 Y N -0.536 119.939 120.300 0.292 0.000 2.462 127 Y HA 0.510 5.110 4.550 0.084 0.000 0.261 127 Y C 1.024 177.094 175.900 0.283 0.000 1.146 127 Y CA -1.159 57.129 58.100 0.313 0.000 1.283 127 Y CB 0.382 39.068 38.460 0.376 0.000 1.090 127 Y HN 0.247 nan 8.280 nan 0.000 0.526 128 L N 1.456 122.848 121.223 0.282 0.000 2.418 128 L HA 0.080 4.471 4.340 0.085 0.000 0.274 128 L C 0.831 177.770 176.870 0.115 0.000 1.135 128 L CA 0.359 55.123 54.840 -0.128 0.000 0.870 128 L CB 0.304 42.276 42.059 -0.145 0.000 1.154 128 L HN 0.117 nan 8.230 nan 0.000 0.462 129 N N 2.065 120.792 118.700 0.044 0.000 2.305 129 N HA 0.019 4.810 4.740 0.085 0.000 0.179 129 N C -0.414 175.224 175.510 0.213 0.000 1.019 129 N CA 0.514 53.672 53.050 0.179 0.000 0.869 129 N CB 0.243 38.814 38.487 0.140 0.000 1.000 129 N HN 0.708 nan 8.380 nan 0.000 0.431 130 D N -1.144 119.180 120.400 -0.126 0.000 2.654 130 D HA 0.426 5.117 4.640 0.085 0.000 0.231 130 D C -1.498 174.385 176.300 -0.695 0.000 1.239 130 D CA -0.471 53.330 54.000 -0.332 0.000 0.790 130 D CB 1.868 42.621 40.800 -0.079 0.000 1.480 130 D HN -0.142 nan 8.370 nan 0.000 0.442 131 I N 2.433 122.276 120.570 -1.212 0.000 2.389 131 I HA 0.523 4.744 4.170 0.085 0.000 0.288 131 I C 0.246 175.999 176.117 -0.606 0.000 0.999 131 I CA -0.651 60.060 61.300 -0.981 0.000 1.129 131 I CB 1.685 38.935 38.000 -1.249 0.000 1.288 131 I HN 0.096 nan 8.210 nan 0.000 0.444 132 R N 3.753 124.038 120.500 -0.358 0.000 2.919 132 R HA 0.785 5.176 4.340 0.085 0.000 0.260 132 R C -1.515 174.666 176.300 -0.198 0.000 1.067 132 R CA -0.689 55.287 56.100 -0.207 0.000 1.003 132 R CB 2.418 32.755 30.300 0.061 0.000 1.192 132 R HN 0.636 nan 8.270 nan 0.000 0.488 133 C N 1.356 120.574 119.300 -0.138 0.000 2.516 133 C HA 0.472 4.983 4.460 0.085 0.000 0.338 133 C C -1.645 173.365 174.990 0.034 0.000 1.132 133 C CA -0.496 58.482 59.018 -0.067 0.000 1.310 133 C CB 0.666 28.303 27.740 -0.172 0.000 1.898 133 C HN 0.756 nan 8.230 nan 0.000 0.452 134 D N 3.759 124.204 120.400 0.075 0.000 2.433 134 D HA 0.359 5.049 4.640 0.085 0.000 0.236 134 D C -0.866 175.466 176.300 0.052 0.000 1.026 134 D CA -0.223 53.823 54.000 0.075 0.000 0.884 134 D CB 1.496 42.361 40.800 0.110 0.000 1.384 134 D HN 0.451 nan 8.370 nan 0.000 0.477 146 F N 0.367 120.380 119.950 0.104 0.000 2.579 146 F HA 0.878 5.450 4.527 0.076 0.000 0.324 146 F C -0.725 175.122 175.800 0.078 0.000 1.058 146 F CA -1.813 56.273 58.000 0.143 0.000 0.944 146 F CB 2.048 41.169 39.000 0.201 0.000 1.245 146 F HN 0.304 nan 8.300 nan 0.000 0.477 147 I N 4.532 125.261 120.570 0.266 0.000 2.420 147 I HA 0.356 4.577 4.170 0.085 0.000 0.282 147 I C -1.444 174.815 176.117 0.238 0.000 1.019 147 I CA -0.670 60.730 61.300 0.167 0.000 1.130 147 I CB 1.265 39.299 38.000 0.056 0.000 1.262 147 I HN 0.669 nan 8.210 nan 0.000 0.454 148 L N 6.835 128.256 121.223 0.330 0.000 2.360 148 L HA 0.242 4.633 4.340 0.085 0.000 0.276 148 L C 0.101 177.072 176.870 0.168 0.000 1.121 148 L CA 0.074 55.056 54.840 0.235 0.000 0.845 148 L CB 1.120 43.424 42.059 0.409 0.000 1.143 148 L HN 0.603 nan 8.230 nan 0.000 0.452 149 S N 4.099 119.750 115.700 -0.081 0.000 2.519 149 S HA 0.576 5.097 4.470 0.085 0.000 0.309 149 S C -0.758 173.605 174.600 -0.396 0.000 1.100 149 S CA -0.504 57.599 58.200 -0.161 0.000 1.059 149 S CB 1.092 64.118 63.200 -0.291 0.000 1.008 149 S HN 0.268 nan 8.310 nan 0.000 0.478 150 F N 2.230 122.069 119.950 -0.185 0.000 2.375 150 F HA 0.404 4.980 4.527 0.082 0.000 0.361 150 F C -0.579 175.074 175.800 -0.244 0.000 1.117 150 F CA -0.865 57.031 58.000 -0.172 0.000 1.037 150 F CB 0.765 39.850 39.000 0.141 0.000 1.192 150 F HN 0.517 nan 8.300 nan 0.000 0.452 151 Y N 3.302 123.559 120.300 -0.073 0.000 2.350 151 Y HA 0.409 5.009 4.550 0.084 0.000 0.340 151 Y C -0.512 175.335 175.900 -0.089 0.000 1.006 151 Y CA -0.717 57.388 58.100 0.008 0.000 1.166 151 Y CB 0.558 38.999 38.460 -0.031 0.000 1.168 151 Y HN 0.393 nan 8.280 nan 0.000 0.502 152 F N 1.851 121.992 119.950 0.318 0.000 2.436 152 F HA 0.638 5.215 4.527 0.084 0.000 0.340 152 F C 0.589 176.530 175.800 0.235 0.000 1.113 152 F CA -1.180 57.000 58.000 0.300 0.000 1.022 152 F CB 1.126 40.331 39.000 0.341 0.000 1.128 152 F HN 0.571 nan 8.300 nan 0.000 0.466 153 A N 1.946 125.003 122.820 0.395 0.000 2.547 153 A HA 0.224 4.595 4.320 0.085 0.000 0.233 153 A C 0.356 178.069 177.584 0.215 0.000 1.067 153 A CA -0.312 51.910 52.037 0.308 0.000 0.763 153 A CB -0.326 18.894 19.000 0.366 0.000 1.007 153 A HN 0.759 nan 8.150 nan 0.000 0.506 154 T N 2.424 117.054 114.554 0.127 0.000 2.866 154 T HA 0.293 4.694 4.350 0.085 0.000 0.293 154 T C 0.194 174.786 174.700 -0.179 0.000 1.005 154 T CA 1.054 63.159 62.100 0.009 0.000 1.162 154 T CB -0.684 68.203 68.868 0.032 0.000 0.968 154 T HN 0.882 nan 8.240 nan 0.000 0.530 155 N N 2.248 120.726 118.700 -0.370 0.000 2.357 155 N HA 0.496 5.287 4.740 0.085 0.000 0.284 155 N C -2.495 172.750 175.510 -0.442 0.000 1.236 155 N CA -2.095 50.507 53.050 -0.746 0.000 0.774 155 N CB 1.207 39.007 38.487 -1.145 0.000 1.534 155 N HN 0.085 nan 8.380 nan 0.000 0.478 156 P HA -0.045 nan 4.420 nan 0.000 0.231 156 P C -0.060 176.988 177.300 -0.419 0.000 1.158 156 P CA 0.994 63.782 63.100 -0.520 0.000 0.763 156 P CB -0.075 31.200 31.700 -0.709 0.000 0.805 157 F N -0.156 119.680 119.950 -0.190 0.000 2.383 157 F HA 0.193 4.771 4.527 0.086 0.000 0.287 157 F C 1.281 176.974 175.800 -0.179 0.000 1.069 157 F CA 0.193 58.112 58.000 -0.134 0.000 1.402 157 F CB -0.315 38.517 39.000 -0.281 0.000 1.116 157 F HN -0.190 nan 8.300 nan 0.000 0.549 158 F N -2.485 117.328 119.950 -0.227 0.000 2.645 158 F HA 0.467 5.045 4.527 0.085 0.000 0.310 158 F C 0.849 176.282 175.800 -0.611 0.000 1.102 158 F CA -1.498 56.086 58.000 -0.693 0.000 0.952 158 F CB 0.643 39.145 39.000 -0.829 0.000 1.326 158 F HN -0.196 nan 8.300 nan 0.000 0.456 159 S N -0.520 114.906 115.700 -0.456 0.000 2.461 159 S HA 0.046 4.567 4.470 0.085 0.000 0.228 159 S C 0.142 174.748 174.600 0.010 0.000 1.005 159 S CA 0.264 58.363 58.200 -0.168 0.000 0.942 159 S CB -1.073 62.025 63.200 -0.169 0.000 0.776 159 S HN 0.683 nan 8.310 nan 0.000 0.514 160 N N 2.411 121.137 118.700 0.045 0.000 2.357 160 N HA 0.082 4.873 4.740 0.085 0.000 0.257 160 N C 0.977 176.599 175.510 0.186 0.000 1.250 160 N CA 0.470 53.532 53.050 0.019 0.000 0.862 160 N CB 0.691 39.010 38.487 -0.281 0.000 1.066 160 N HN 0.506 nan 8.380 nan 0.000 0.468 161 S N 0.591 116.382 115.700 0.152 0.000 2.503 161 S HA 0.127 4.648 4.470 0.085 0.000 0.217 161 S C 0.302 175.076 174.600 0.291 0.000 0.999 161 S CA -0.204 58.145 58.200 0.248 0.000 0.914 161 S CB 0.405 63.726 63.200 0.202 0.000 0.782 161 S HN 0.224 nan 8.310 nan 0.000 0.520 162 V N 2.092 122.093 119.914 0.145 0.000 2.623 162 V HA 0.465 4.636 4.120 0.085 0.000 0.304 162 V C -0.934 175.142 176.094 -0.031 0.000 1.054 162 V CA -0.773 61.544 62.300 0.029 0.000 0.882 162 V CB 1.775 33.522 31.823 -0.125 0.000 1.002 162 V HN 0.339 nan 8.190 nan 0.000 0.424 163 L N 4.800 126.042 121.223 0.031 0.000 2.276 163 L HA 0.592 4.982 4.340 0.085 0.000 0.286 163 L C 0.601 177.619 176.870 0.247 0.000 1.024 163 L CA -0.223 54.571 54.840 -0.077 0.000 0.826 163 L CB 1.799 43.533 42.059 -0.541 0.000 1.211 163 L HN 0.863 nan 8.230 nan 0.000 0.422 164 T N 0.090 114.755 114.554 0.184 0.000 2.928 164 T HA 0.556 4.956 4.350 0.085 0.000 0.284 164 T C -0.399 174.485 174.700 0.306 0.000 1.008 164 T CA -0.820 61.422 62.100 0.237 0.000 1.057 164 T CB 2.342 71.261 68.868 0.084 0.000 1.018 164 T HN 0.423 nan 8.240 nan 0.000 0.493 165 K N 1.390 121.957 120.400 0.278 0.000 2.578 165 K HA 0.473 4.844 4.320 0.085 0.000 0.250 165 K C -1.093 175.518 176.600 0.018 0.000 0.955 165 K CA -0.376 55.967 56.287 0.094 0.000 0.825 165 K CB 1.520 34.074 32.500 0.089 0.000 1.151 165 K HN 0.771 nan 8.250 nan 0.000 0.432 166 T N 4.051 118.510 114.554 -0.158 0.000 2.767 166 T HA 0.318 4.719 4.350 0.085 0.000 0.288 166 T C -0.962 173.438 174.700 -0.501 0.000 0.963 166 T CA -0.144 61.799 62.100 -0.262 0.000 1.019 166 T CB 0.196 68.909 68.868 -0.258 0.000 0.923 166 T HN 0.334 nan 8.240 nan 0.000 0.468 167 Y N 2.831 122.796 120.300 -0.559 0.000 2.369 167 Y HA 0.266 4.874 4.550 0.097 0.000 0.337 167 Y C 1.000 176.542 175.900 -0.596 0.000 0.961 167 Y CA -0.872 56.891 58.100 -0.562 0.000 1.186 167 Y CB 0.700 38.731 38.460 -0.714 0.000 1.139 167 Y HN 0.602 nan 8.280 nan 0.000 0.494 168 H N 4.936 123.814 119.070 -0.321 0.000 2.527 168 H HA 0.413 5.020 4.556 0.085 0.000 0.321 168 H C -0.378 174.871 175.328 -0.133 0.000 1.087 168 H CA 0.058 55.955 56.048 -0.252 0.000 1.337 168 H CB 1.430 30.952 29.762 -0.399 0.000 1.440 168 H HN 0.700 nan 8.280 nan 0.000 0.490 182 H N -0.392 118.676 119.070 -0.003 0.000 3.046 182 H HA 0.594 5.202 4.556 0.087 0.000 0.363 182 H C -1.114 174.190 175.328 -0.039 0.000 1.203 182 H CA -0.149 55.884 56.048 -0.025 0.000 1.169 182 H CB 1.615 31.346 29.762 -0.052 0.000 1.851 182 H HN 0.075 nan 8.280 nan 0.000 0.546 183 T N 0.559 115.014 114.554 -0.166 0.000 2.859 183 T HA 0.526 4.927 4.350 0.085 0.000 0.281 183 T C -0.389 174.175 174.700 -0.227 0.000 1.005 183 T CA -1.060 60.793 62.100 -0.411 0.000 1.025 183 T CB 1.690 70.196 68.868 -0.603 0.000 0.977 183 T HN 0.743 nan 8.240 nan 0.000 0.458 184 E N 1.168 121.217 120.200 -0.250 0.000 2.267 184 E HA 0.565 4.966 4.350 0.085 0.000 0.248 184 E C -0.876 175.640 176.600 -0.141 0.000 0.899 184 E CA -0.883 55.449 56.400 -0.114 0.000 0.764 184 E CB 1.699 31.409 29.700 0.018 0.000 1.227 184 E HN 0.883 nan 8.360 nan 0.000 0.421 185 A N 2.229 124.968 122.820 -0.136 0.000 2.324 185 A HA 0.532 4.903 4.320 0.085 0.000 0.330 185 A C 0.260 177.842 177.584 -0.003 0.000 1.165 185 A CA -0.720 51.287 52.037 -0.051 0.000 0.813 185 A CB 1.079 20.026 19.000 -0.087 0.000 1.197 185 A HN 0.513 nan 8.150 nan 0.000 0.484 186 T N 0.311 114.885 114.554 0.033 0.000 2.870 186 T HA 0.320 4.721 4.350 0.085 0.000 0.300 186 T C 0.199 174.838 174.700 -0.102 0.000 0.989 186 T CA -0.090 61.981 62.100 -0.048 0.000 1.139 186 T CB 0.377 69.193 68.868 -0.086 0.000 0.920 186 T HN 1.461 nan 8.240 nan 0.000 0.537 187 V N 6.486 126.327 119.914 -0.123 0.000 2.585 187 V HA 0.291 4.461 4.120 0.085 0.000 0.296 187 V C 0.478 176.376 176.094 -0.326 0.000 1.035 187 V CA -0.417 61.791 62.300 -0.153 0.000 1.084 187 V CB -0.461 31.307 31.823 -0.092 0.000 0.953 187 V HN 0.884 nan 8.190 nan 0.000 0.483 188 I N 6.056 126.336 120.570 -0.483 0.000 2.696 188 I HA 0.179 4.400 4.170 0.085 0.000 0.284 188 I C 0.473 176.104 176.117 -0.810 0.000 1.129 188 I CA 0.169 60.888 61.300 -0.969 0.000 1.410 188 I CB 0.443 37.468 38.000 -1.624 0.000 1.399 188 I HN 0.580 nan 8.210 nan 0.000 0.579 189 D N 5.708 125.645 120.400 -0.772 0.000 3.139 189 D HA 0.120 4.811 4.640 0.085 0.000 0.268 189 D C -0.710 175.332 176.300 -0.430 0.000 1.322 189 D CA -0.232 53.486 54.000 -0.470 0.000 0.940 189 D CB -0.065 40.516 40.800 -0.365 0.000 1.050 189 D HN 0.263 nan 8.370 nan 0.000 0.503 190 W N 0.890 122.092 121.300 -0.164 0.000 2.435 190 W HA -0.088 4.622 4.660 0.083 0.000 0.337 190 W C 0.820 177.276 176.519 -0.106 0.000 1.300 190 W CA -0.361 56.928 57.345 -0.093 0.000 1.298 190 W CB -0.024 29.411 29.460 -0.042 0.000 1.217 190 W HN 0.171 nan 8.180 nan 0.000 0.565 191 Y N 1.747 122.183 120.300 0.226 0.000 2.299 191 Y HA -0.001 4.600 4.550 0.085 0.000 0.335 191 Y C 0.880 176.837 175.900 0.095 0.000 1.287 191 Y CA -0.828 57.329 58.100 0.096 0.000 1.424 191 Y CB 0.092 38.556 38.460 0.005 0.000 1.326 191 Y HN 0.295 nan 8.280 nan 0.000 0.567 192 D N 1.162 121.711 120.400 0.248 0.000 2.455 192 D HA -0.026 4.665 4.640 0.085 0.000 0.241 192 D C 0.164 176.516 176.300 0.086 0.000 1.138 192 D CA 0.640 54.716 54.000 0.126 0.000 0.877 192 D CB 0.166 41.012 40.800 0.076 0.000 1.187 192 D HN 0.541 nan 8.370 nan 0.000 0.451 193 N N 1.791 120.524 118.700 0.055 0.000 2.753 193 N HA -0.215 4.575 4.740 0.085 0.000 0.251 193 N C -0.099 175.435 175.510 0.041 0.000 1.097 193 N CA 0.864 53.930 53.050 0.027 0.000 0.786 193 N CB -0.538 37.955 38.487 0.010 0.000 1.137 193 N HN 0.365 nan 8.380 nan 0.000 0.566 194 K N -0.241 120.214 120.400 0.092 0.000 2.413 194 K HA 0.276 4.647 4.320 0.085 0.000 0.204 194 K C -0.157 176.532 176.600 0.148 0.000 1.041 194 K CA -0.135 56.254 56.287 0.168 0.000 1.082 194 K CB 0.246 32.884 32.500 0.231 0.000 0.871 194 K HN 0.165 nan 8.250 nan 0.000 0.535 195 N N 1.937 120.574 118.700 -0.105 0.000 2.508 195 N HA 0.010 4.801 4.740 0.085 0.000 0.253 195 N C 0.877 176.025 175.510 -0.603 0.000 1.145 195 N CA 0.006 52.663 53.050 -0.655 0.000 0.973 195 N CB 0.230 38.343 38.487 -0.624 0.000 1.305 195 N HN 0.235 nan 8.380 nan 0.000 0.506 196 I N 0.709 120.911 120.570 -0.614 0.000 2.567 196 I HA -0.195 4.026 4.170 0.085 0.000 0.257 196 I C 1.442 177.381 176.117 -0.297 0.000 1.184 196 I CA 0.891 62.018 61.300 -0.288 0.000 1.451 196 I CB -0.112 37.863 38.000 -0.042 0.000 1.089 196 I HN 0.284 nan 8.210 nan 0.000 0.441 197 L N 0.349 121.268 121.223 -0.507 0.000 2.263 197 L HA -0.106 4.285 4.340 0.085 0.000 0.216 197 L C 1.301 178.063 176.870 -0.180 0.000 1.111 197 L CA 1.305 55.941 54.840 -0.340 0.000 0.773 197 L CB -0.720 41.074 42.059 -0.443 0.000 0.906 197 L HN 0.303 nan 8.230 nan 0.000 0.439 223 D N 0.703 121.263 120.400 0.266 0.000 2.304 223 D HA 0.423 5.113 4.640 0.085 0.000 0.247 223 D C -0.657 175.935 176.300 0.487 0.000 1.089 223 D CA 0.231 54.459 54.000 0.380 0.000 0.910 223 D CB 1.814 42.764 40.800 0.251 0.000 1.199 223 D HN 0.446 nan 8.370 nan 0.000 0.426 224 S N 0.857 116.858 115.700 0.502 0.000 2.537 224 S HA 0.152 4.673 4.470 0.085 0.000 0.270 224 S C 0.274 175.078 174.600 0.340 0.000 1.142 224 S CA -0.762 57.678 58.200 0.399 0.000 0.870 224 S CB 0.701 64.129 63.200 0.379 0.000 1.112 224 S HN 0.330 nan 8.310 nan 0.000 0.466 225 F N 3.632 123.640 119.950 0.096 0.000 2.192 225 F HA 0.010 4.586 4.527 0.081 0.000 0.301 225 F C 0.891 176.673 175.800 -0.031 0.000 1.079 225 F CA 1.673 59.621 58.000 -0.086 0.000 1.303 225 F CB -0.326 38.450 39.000 -0.374 0.000 1.024 225 F HN 0.640 nan 8.300 nan 0.000 0.494 226 F N -0.801 119.200 119.950 0.086 0.000 2.802 226 F HA 0.010 4.590 4.527 0.088 0.000 0.300 226 F C 2.063 177.988 175.800 0.208 0.000 1.168 226 F CA 0.782 58.871 58.000 0.149 0.000 1.433 226 F CB -1.087 38.078 39.000 0.275 0.000 1.115 226 F HN 0.084 nan 8.300 nan 0.000 0.582 227 H N -1.581 117.659 119.070 0.283 0.000 2.545 227 H HA -0.167 4.439 4.556 0.084 0.000 0.282 227 H C 1.941 177.327 175.328 0.097 0.000 1.020 227 H CA 0.709 56.876 56.048 0.198 0.000 1.243 227 H CB -0.170 29.685 29.762 0.155 0.000 1.377 227 H HN 0.274 nan 8.280 nan 0.000 0.581 228 F N 0.177 120.057 119.950 -0.118 0.000 2.307 228 F HA -0.170 4.405 4.527 0.079 0.000 0.301 228 F C 0.363 175.849 175.800 -0.522 0.000 1.076 228 F CA 0.959 58.688 58.000 -0.451 0.000 1.383 228 F CB -0.180 38.201 39.000 -1.031 0.000 1.055 228 F HN -0.003 nan 8.300 nan 0.000 0.526 229 F N 0.790 120.689 119.950 -0.086 0.000 2.980 229 F HA 0.236 4.816 4.527 0.089 0.000 0.299 229 F C 0.394 176.119 175.800 -0.124 0.000 1.211 229 F CA -0.310 57.607 58.000 -0.139 0.000 1.328 229 F CB -0.680 38.256 39.000 -0.108 0.000 1.154 229 F HN -0.323 nan 8.300 nan 0.000 0.528 230 T N -1.235 113.274 114.554 -0.076 0.000 2.940 230 T HA 0.487 4.888 4.350 0.085 0.000 0.288 230 T C 0.034 174.564 174.700 -0.284 0.000 1.033 230 T CA -0.808 61.213 62.100 -0.132 0.000 1.033 230 T CB 1.712 70.552 68.868 -0.048 0.000 1.079 230 T HN -0.013 nan 8.240 nan 0.000 0.496 231 S N 1.378 116.839 115.700 -0.397 0.000 2.525 231 S HA 0.596 5.116 4.470 0.085 0.000 0.290 231 S C -0.687 173.551 174.600 -0.603 0.000 1.152 231 S CA -0.848 57.142 58.200 -0.349 0.000 1.072 231 S CB 0.521 63.606 63.200 -0.191 0.000 1.027 231 S HN 0.636 nan 8.310 nan 0.000 0.500 232 H N 0.827 119.843 119.070 -0.088 0.000 2.960 232 H HA 0.541 5.149 4.556 0.086 0.000 0.338 232 H C -0.761 174.556 175.328 -0.018 0.000 1.261 232 H CA -0.833 55.180 56.048 -0.058 0.000 1.136 232 H CB 1.652 31.371 29.762 -0.072 0.000 1.875 232 H HN 0.459 nan 8.280 nan 0.000 0.550 248 V N 2.038 121.950 119.914 -0.003 0.000 3.284 248 V HA -0.151 4.020 4.120 0.085 0.000 0.273 248 V C 2.381 178.471 176.094 -0.006 0.000 1.178 248 V CA 1.654 63.952 62.300 -0.004 0.000 1.177 248 V CB -0.679 31.142 31.823 -0.003 0.000 0.793 248 V HN 0.400 nan 8.190 nan 0.000 0.536 249 A N -0.466 122.351 122.820 -0.005 0.000 2.084 249 A HA -0.309 4.062 4.320 0.085 0.000 0.221 249 A C 2.155 179.733 177.584 -0.011 0.000 1.161 249 A CA 1.920 53.953 52.037 -0.006 0.000 0.653 249 A CB -0.310 18.688 19.000 -0.004 0.000 0.802 249 A HN 0.640 nan 8.150 nan 0.000 0.457 250 Q N -0.780 119.013 119.800 -0.012 0.000 2.123 250 Q HA 0.119 4.510 4.340 0.085 0.000 0.199 250 Q C 1.832 177.815 176.000 -0.029 0.000 0.966 250 Q CA 0.920 56.712 55.803 -0.017 0.000 0.845 250 Q CB -0.176 28.555 28.738 -0.012 0.000 0.907 250 Q HN 0.629 nan 8.270 nan 0.000 0.439 251 L N 0.456 121.666 121.223 -0.022 0.000 2.478 251 L HA -0.088 4.303 4.340 0.085 0.000 0.223 251 L C 2.116 178.962 176.870 -0.039 0.000 1.140 251 L CA 0.738 55.561 54.840 -0.028 0.000 0.842 251 L CB 0.003 42.059 42.059 -0.007 0.000 0.953 251 L HN 0.358 nan 8.230 nan 0.000 0.452 252 E N -0.161 120.022 120.200 -0.029 0.000 2.079 252 E HA -0.160 4.241 4.350 0.085 0.000 0.191 252 E C 2.229 178.814 176.600 -0.025 0.000 0.961 252 E CA 0.182 56.567 56.400 -0.025 0.000 0.823 252 E CB 0.097 29.790 29.700 -0.012 0.000 0.789 252 E HN 0.230 nan 8.360 nan 0.000 0.459 253 M N 1.236 120.824 119.600 -0.020 0.000 2.073 253 M HA -0.222 4.308 4.480 0.085 0.000 0.258 253 M C 2.122 178.407 176.300 -0.025 0.000 1.070 253 M CA 1.565 56.858 55.300 -0.013 0.000 1.103 253 M CB -0.485 32.108 32.600 -0.011 0.000 1.321 253 M HN 0.186 nan 8.290 nan 0.000 0.405 254 I N 0.202 120.733 120.570 -0.065 0.000 2.163 254 I HA -0.331 3.890 4.170 0.085 0.000 0.243 254 I C 2.069 178.102 176.117 -0.138 0.000 1.085 254 I CA 1.243 62.471 61.300 -0.120 0.000 1.347 254 I CB -0.403 37.474 38.000 -0.205 0.000 1.044 254 I HN 0.261 nan 8.210 nan 0.000 0.408 255 I N 0.165 120.653 120.570 -0.136 0.000 2.928 255 I HA -0.161 4.059 4.170 0.085 0.000 0.266 255 I C 2.335 178.487 176.117 0.058 0.000 1.234 255 I CA 1.144 62.401 61.300 -0.070 0.000 1.483 255 I CB -0.435 37.516 38.000 -0.081 0.000 1.097 255 I HN 0.194 nan 8.210 nan 0.000 0.455 256 E N 0.352 120.579 120.200 0.046 0.000 2.060 256 E HA -0.072 4.329 4.350 0.085 0.000 0.189 256 E C 2.378 179.058 176.600 0.134 0.000 0.974 256 E CA 0.970 57.428 56.400 0.097 0.000 0.808 256 E CB -0.273 29.461 29.700 0.056 0.000 0.768 256 E HN 0.414 nan 8.360 nan 0.000 0.453 257 G N 0.665 109.520 108.800 0.091 0.000 2.464 257 G HA2 -0.222 3.789 3.960 0.085 0.000 0.217 257 G HA3 -0.222 3.789 3.960 0.085 0.000 0.217 257 G C 1.361 176.343 174.900 0.137 0.000 1.138 257 G CA 0.780 45.939 45.100 0.099 0.000 0.793 257 G HN 0.338 nan 8.290 nan 0.000 0.539 258 D N -0.307 120.178 120.400 0.142 0.000 2.194 258 D HA -0.133 4.558 4.640 0.085 0.000 0.204 258 D C 1.864 178.338 176.300 0.290 0.000 0.964 258 D CA 0.399 54.518 54.000 0.199 0.000 0.846 258 D CB -0.185 40.644 40.800 0.049 0.000 0.962 258 D HN 0.326 nan 8.370 nan 0.000 0.490 259 Y N 1.415 121.792 120.300 0.128 0.000 2.314 259 Y HA 0.026 4.608 4.550 0.053 0.000 0.293 259 Y C 2.246 178.159 175.900 0.021 0.000 1.129 259 Y CA 1.524 59.647 58.100 0.039 0.000 1.201 259 Y CB -0.114 38.371 38.460 0.041 0.000 0.999 259 Y HN -0.048 nan 8.280 nan 0.000 0.541 260 E N -0.637 119.564 120.200 0.002 0.000 2.072 260 E HA -0.153 4.248 4.350 0.085 0.000 0.191 260 E C 2.114 178.666 176.600 -0.079 0.000 0.985 260 E CA 1.405 57.765 56.400 -0.066 0.000 0.801 260 E CB -0.059 29.670 29.700 0.050 0.000 0.750 260 E HN 0.359 nan 8.360 nan 0.000 0.452 261 V N 1.386 121.317 119.914 0.028 0.000 2.255 261 V HA -0.307 3.864 4.120 0.085 0.000 0.247 261 V C 2.493 178.586 176.094 -0.002 0.000 1.051 261 V CA 1.927 64.254 62.300 0.045 0.000 1.018 261 V CB -0.947 30.968 31.823 0.153 0.000 0.641 261 V HN 0.409 nan 8.190 nan 0.000 0.445 262 A N -0.466 122.399 122.820 0.074 0.000 1.948 262 A HA -0.249 4.122 4.320 0.085 0.000 0.220 262 A C 2.191 179.675 177.584 -0.167 0.000 1.177 262 A CA 2.358 54.428 52.037 0.056 0.000 0.636 262 A CB -0.595 18.334 19.000 -0.118 0.000 0.815 262 A HN 0.450 nan 8.150 nan 0.000 0.449 263 L N -0.432 120.579 121.223 -0.354 0.000 2.044 263 L HA -0.086 4.305 4.340 0.085 0.000 0.205 263 L C 2.645 179.364 176.870 -0.252 0.000 1.075 263 L CA 2.604 57.221 54.840 -0.373 0.000 0.747 263 L CB -0.922 40.880 42.059 -0.428 0.000 0.903 263 L HN 0.439 nan 8.230 nan 0.000 0.435 264 T N 0.188 114.630 114.554 -0.186 0.000 2.570 264 T HA -0.291 4.109 4.350 0.085 0.000 0.266 264 T C 1.920 176.503 174.700 -0.194 0.000 1.071 264 T CA 2.401 64.410 62.100 -0.152 0.000 1.172 264 T CB -0.638 68.155 68.868 -0.125 0.000 0.864 264 T HN 0.305 nan 8.240 nan 0.000 0.421 265 I N 1.025 121.482 120.570 -0.188 0.000 2.145 265 I HA -0.269 3.952 4.170 0.085 0.000 0.244 265 I C 2.778 178.739 176.117 -0.261 0.000 1.075 265 I CA 1.594 62.771 61.300 -0.206 0.000 1.332 265 I CB -0.459 37.460 38.000 -0.135 0.000 1.033 265 I HN 0.211 nan 8.210 nan 0.000 0.410 266 K N 0.697 120.922 120.400 -0.292 0.000 2.032 266 K HA -0.201 4.170 4.320 0.085 0.000 0.209 266 K C 1.799 178.194 176.600 -0.342 0.000 1.048 266 K CA 1.863 57.912 56.287 -0.397 0.000 0.927 266 K CB 0.065 32.156 32.500 -0.683 0.000 0.712 266 K HN 0.427 nan 8.250 nan 0.000 0.441 267 E N -1.449 118.580 120.200 -0.285 0.000 2.399 267 E HA 0.046 4.447 4.350 0.085 0.000 0.205 267 E C 2.010 178.468 176.600 -0.238 0.000 0.906 267 E CA -0.201 56.060 56.400 -0.232 0.000 0.998 267 E CB 0.612 30.220 29.700 -0.153 0.000 1.002 267 E HN 0.059 nan 8.360 nan 0.000 0.501 268 R N 0.450 120.843 120.500 -0.178 0.000 2.084 268 R HA 0.165 4.556 4.340 0.085 0.000 0.209 268 R C 2.232 178.473 176.300 -0.098 0.000 1.173 268 R CA 0.418 56.493 56.100 -0.042 0.000 1.053 268 R CB -0.278 30.061 30.300 0.066 0.000 0.948 268 R HN 0.095 nan 8.270 nan 0.000 0.460 269 I N 1.238 121.676 120.570 -0.221 0.000 2.133 269 I HA -0.189 4.032 4.170 0.085 0.000 0.238 269 I C 2.531 178.600 176.117 -0.079 0.000 1.074 269 I CA 1.255 62.431 61.300 -0.206 0.000 1.342 269 I CB -0.996 36.855 38.000 -0.248 0.000 1.053 269 I HN 0.039 nan 8.210 nan 0.000 0.404 270 I N 1.197 121.654 120.570 -0.188 0.000 2.118 270 I HA -0.238 3.982 4.170 0.085 0.000 0.241 270 I C -0.276 175.688 176.117 -0.255 0.000 1.070 270 I CA 1.963 63.111 61.300 -0.252 0.000 1.327 270 I CB -1.720 36.011 38.000 -0.449 0.000 1.034 270 I HN 0.162 nan 8.210 nan 0.000 0.405 271 P HA -0.154 nan 4.420 nan 0.000 0.217 271 P C 0.307 177.470 177.300 -0.229 0.000 1.150 271 P CA 1.589 64.431 63.100 -0.429 0.000 0.832 271 P CB -0.009 31.059 31.700 -1.054 0.000 0.787 272 Y N -2.659 117.721 120.300 0.133 0.000 2.716 272 Y HA 0.586 5.183 4.550 0.078 0.000 0.260 272 Y C 1.812 177.844 175.900 0.220 0.000 1.141 272 Y CA -1.139 57.048 58.100 0.146 0.000 1.168 272 Y CB -1.186 37.339 38.460 0.109 0.000 1.189 272 Y HN -0.142 nan 8.280 nan 0.000 0.549 273 A N 0.341 123.322 122.820 0.269 0.000 1.881 273 A HA -0.256 4.115 4.320 0.085 0.000 0.219 273 A C 2.330 179.985 177.584 0.118 0.000 1.215 273 A CA 2.674 54.809 52.037 0.162 0.000 0.648 273 A CB -1.046 18.003 19.000 0.081 0.000 0.832 273 A HN 0.349 nan 8.150 nan 0.000 0.455 274 V N 0.004 120.055 119.914 0.228 0.000 2.594 274 V HA -0.188 3.983 4.120 0.085 0.000 0.253 274 V C 1.773 177.983 176.094 0.194 0.000 1.069 274 V CA 2.694 65.145 62.300 0.251 0.000 1.082 274 V CB -0.709 31.221 31.823 0.179 0.000 0.680 274 V HN 0.564 nan 8.190 nan 0.000 0.469 275 D N -1.326 119.152 120.400 0.129 0.000 2.194 275 D HA -0.084 4.607 4.640 0.085 0.000 0.204 275 D C 1.883 178.134 176.300 -0.081 0.000 0.964 275 D CA 1.180 55.179 54.000 -0.000 0.000 0.846 275 D CB -0.134 40.610 40.800 -0.093 0.000 0.962 275 D HN 0.587 nan 8.370 nan 0.000 0.490 276 Y N -0.359 119.954 120.300 0.022 0.000 2.163 276 Y HA -0.189 4.409 4.550 0.080 0.000 0.288 276 Y C 2.258 178.119 175.900 -0.065 0.000 1.136 276 Y CA 1.005 59.086 58.100 -0.032 0.000 1.147 276 Y CB -0.712 37.718 38.460 -0.050 0.000 0.987 276 Y HN 0.027 nan 8.280 nan 0.000 0.509 277 Y N 0.393 120.653 120.300 -0.066 0.000 2.114 277 Y HA -0.301 4.299 4.550 0.083 0.000 0.282 277 Y C 1.923 177.780 175.900 -0.071 0.000 1.165 277 Y CA 1.726 59.724 58.100 -0.170 0.000 1.148 277 Y CB -0.632 37.636 38.460 -0.320 0.000 0.972 277 Y HN 0.060 nan 8.280 nan 0.000 0.504 278 L N -0.086 121.190 121.223 0.089 0.000 2.362 278 L HA -0.002 4.389 4.340 0.085 0.000 0.219 278 L C 1.857 178.671 176.870 -0.093 0.000 1.134 278 L CA 0.996 55.836 54.840 0.000 0.000 0.807 278 L CB -0.811 41.292 42.059 0.074 0.000 0.927 278 L HN 0.577 nan 8.230 nan 0.000 0.447 279 G N 0.882 109.623 108.800 -0.097 0.000 2.160 279 G HA2 -0.308 3.703 3.960 0.085 0.000 0.251 279 G HA3 -0.308 3.703 3.960 0.085 0.000 0.251 279 G C 0.700 175.542 174.900 -0.097 0.000 1.008 279 G CA 0.512 45.556 45.100 -0.094 0.000 0.724 279 G HN 0.604 nan 8.290 nan 0.000 0.514 280 I N -2.490 118.013 120.570 -0.113 0.000 3.861 280 I HA 0.638 4.859 4.170 0.085 0.000 0.329 280 I C 0.750 176.754 176.117 -0.189 0.000 1.321 280 I CA -0.413 60.813 61.300 -0.123 0.000 1.126 280 I CB 0.024 37.969 38.000 -0.091 0.000 1.018 280 I HN 0.171 nan 8.210 nan 0.000 0.407 281 I N 0.000 120.404 120.570 -0.277 0.000 2.984 281 I HA 0.000 4.221 4.170 0.085 0.000 0.288 281 I CA 0.000 61.086 61.300 -0.357 0.000 1.566 281 I CB 0.000 37.572 38.000 -0.714 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494