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 1fzc_1_F DATA FIRST_RESID 97 DATA SEQUENCE EASILTHDSS IRYLQEIYNS NNQKIVNLKE KVAQLEAQCQ EPCKDTVQIH DATA SEQUENCE DITGKDcQDI ANKGAKQSGL YFIKPLKANQ QFLVYcEIDG SGNGWTVFQK DATA SEQUENCE RLDGSVDFKK NWIQYKEGFG HLSPTGTTEF WLGNEKIHLI STQSAIPYAL DATA SEQUENCE RVELEDWNGR TSTADYAMFK VGPEADKYRL TYAYFAGGDA GDAFDGFDFG DATA SEQUENCE DDPSDKFFTS HNGMQFSTWD NDNDKFEGNc AEQDGSGWWM NKcHAGHLNG DATA SEQUENCE VYYQGGTYSK ASTPNGYDNG IIWATWKTRW YSMKKTTMKI IPFNRLTIGE DATA SEQUENCE G 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.578 176.600 -0.037 0.000 1.382 97 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 97 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 98 A N 1.065 123.865 122.820 -0.032 0.000 3.197 98 A HA 0.420 4.740 4.320 0.000 0.000 0.263 98 A C 0.905 178.463 177.584 -0.043 0.000 1.524 98 A CA 0.544 52.560 52.037 -0.036 0.000 1.176 98 A CB -0.067 18.919 19.000 -0.024 0.000 1.096 98 A HN 0.100 nan 8.150 nan 0.000 0.655 99 S N -0.868 114.795 115.700 -0.061 0.000 2.597 99 S HA 0.091 4.561 4.470 0.000 0.000 0.275 99 S C 1.327 175.860 174.600 -0.111 0.000 1.040 99 S CA 0.422 58.581 58.200 -0.068 0.000 1.187 99 S CB -0.412 62.760 63.200 -0.047 0.000 0.988 99 S HN 0.399 nan 8.310 nan 0.000 0.490 100 I N 2.430 122.920 120.570 -0.133 0.000 2.454 100 I HA -0.041 4.129 4.170 0.000 0.000 0.254 100 I C 0.622 176.471 176.117 -0.447 0.000 1.156 100 I CA 1.009 62.171 61.300 -0.230 0.000 1.433 100 I CB -0.154 37.748 38.000 -0.162 0.000 1.082 100 I HN 0.306 nan 8.210 nan 0.000 0.432 101 L N 0.981 122.040 121.223 -0.273 0.000 4.052 101 L HA -0.099 4.241 4.340 0.000 0.000 0.269 101 L C 1.298 178.056 176.870 -0.187 0.000 1.360 101 L CA 0.342 55.047 54.840 -0.225 0.000 1.006 101 L CB -1.232 40.769 42.059 -0.096 0.000 1.461 101 L HN 0.115 nan 8.230 nan 0.000 0.407 102 T N -2.908 111.479 114.554 -0.277 0.000 3.107 102 T HA 0.017 4.367 4.350 0.000 0.000 0.249 102 T C 1.570 176.275 174.700 0.008 0.000 1.096 102 T CA 0.229 62.264 62.100 -0.108 0.000 1.012 102 T CB -0.167 68.649 68.868 -0.086 0.000 0.977 102 T HN 0.534 nan 8.240 nan 0.000 0.527 103 H N 0.957 120.033 119.070 0.009 0.000 2.387 103 H HA -0.084 4.472 4.556 0.000 0.000 0.299 103 H C 2.297 177.638 175.328 0.022 0.000 1.090 103 H CA 1.035 57.093 56.048 0.017 0.000 1.332 103 H CB 0.011 29.782 29.762 0.014 0.000 1.386 103 H HN 0.285 nan 8.280 nan 0.000 0.516 104 D N 0.262 120.731 120.400 0.114 0.000 2.191 104 D HA -0.215 4.425 4.640 0.000 0.000 0.195 104 D C 2.306 178.647 176.300 0.069 0.000 1.003 104 D CA 1.726 55.767 54.000 0.069 0.000 0.867 104 D CB -0.114 40.705 40.800 0.032 0.000 0.926 104 D HN 0.151 nan 8.370 nan 0.000 0.450 105 S N -1.453 114.288 115.700 0.068 0.000 2.336 105 S HA -0.072 4.398 4.470 0.000 0.000 0.216 105 S C 1.832 176.493 174.600 0.103 0.000 1.032 105 S CA 1.085 59.325 58.200 0.066 0.000 0.973 105 S CB -0.596 62.628 63.200 0.039 0.000 0.888 105 S HN 0.291 nan 8.310 nan 0.000 0.455 106 S N 0.424 116.191 115.700 0.113 0.000 2.584 106 S HA 0.053 4.523 4.470 0.000 0.000 0.240 106 S C 1.454 176.155 174.600 0.169 0.000 0.975 106 S CA 0.573 58.860 58.200 0.145 0.000 0.949 106 S CB -0.460 62.811 63.200 0.118 0.000 0.761 106 S HN 0.565 nan 8.310 nan 0.000 0.536 107 I N 0.254 120.901 120.570 0.129 0.000 2.731 107 I HA 0.218 4.388 4.170 0.000 0.000 0.260 107 I C 1.865 178.029 176.117 0.079 0.000 1.138 107 I CA 0.437 61.787 61.300 0.084 0.000 1.461 107 I CB 0.066 38.106 38.000 0.067 0.000 1.128 107 I HN 0.053 nan 8.210 nan 0.000 0.438 108 R N -0.544 120.014 120.500 0.097 0.000 2.328 108 R HA -0.072 4.268 4.340 0.000 0.000 0.206 108 R C 1.126 177.507 176.300 0.134 0.000 0.990 108 R CA 0.451 56.603 56.100 0.088 0.000 1.085 108 R CB -0.040 30.304 30.300 0.074 0.000 0.998 108 R HN 0.480 nan 8.270 nan 0.000 0.484 109 Y N 0.026 120.341 120.300 0.025 0.000 2.464 109 Y HA 0.126 4.676 4.550 0.000 0.000 0.288 109 Y C 1.590 177.509 175.900 0.032 0.000 1.133 109 Y CA 0.464 58.580 58.100 0.027 0.000 1.223 109 Y CB 0.086 38.560 38.460 0.024 0.000 1.187 109 Y HN -0.144 nan 8.280 nan 0.000 0.539 110 L N 0.202 121.340 121.223 -0.141 0.000 2.005 110 L HA -0.230 4.110 4.340 0.000 0.000 0.207 110 L C 2.369 179.178 176.870 -0.102 0.000 1.072 110 L CA 1.736 56.460 54.840 -0.193 0.000 0.744 110 L CB -0.982 41.046 42.059 -0.053 0.000 0.895 110 L HN 0.246 nan 8.230 nan 0.000 0.433 111 Q N 0.350 120.129 119.800 -0.035 0.000 2.156 111 Q HA -0.293 4.047 4.340 0.000 0.000 0.211 111 Q C 2.053 178.081 176.000 0.048 0.000 0.995 111 Q CA 2.203 58.010 55.803 0.007 0.000 0.877 111 Q CB -0.301 28.437 28.738 -0.000 0.000 0.920 111 Q HN 0.611 nan 8.270 nan 0.000 0.416 112 E N 0.489 120.680 120.200 -0.014 0.000 2.051 112 E HA -0.182 4.168 4.350 0.000 0.000 0.192 112 E C 2.040 178.613 176.600 -0.045 0.000 0.991 112 E CA 1.448 57.838 56.400 -0.017 0.000 0.799 112 E CB -0.356 29.329 29.700 -0.025 0.000 0.748 112 E HN 0.587 nan 8.360 nan 0.000 0.449 113 I N -1.561 118.931 120.570 -0.129 0.000 3.291 113 I HA -0.069 4.101 4.170 0.000 0.000 0.279 113 I C 2.260 178.348 176.117 -0.049 0.000 1.294 113 I CA 0.449 61.678 61.300 -0.117 0.000 1.428 113 I CB -0.263 37.623 38.000 -0.191 0.000 1.070 113 I HN -0.018 nan 8.210 nan 0.000 0.478 114 Y N 2.691 122.930 120.300 -0.103 0.000 2.109 114 Y HA -0.151 4.399 4.550 0.000 0.000 0.285 114 Y C 2.072 177.942 175.900 -0.050 0.000 1.131 114 Y CA 1.997 60.056 58.100 -0.069 0.000 1.121 114 Y CB -0.667 37.759 38.460 -0.057 0.000 0.987 114 Y HN 0.178 nan 8.280 nan 0.000 0.495 115 N N -0.697 118.026 118.700 0.038 0.000 2.289 115 N HA -0.159 4.581 4.740 0.000 0.000 0.184 115 N C 1.628 177.070 175.510 -0.114 0.000 1.016 115 N CA 1.167 54.193 53.050 -0.040 0.000 0.872 115 N CB -0.149 38.402 38.487 0.107 0.000 0.973 115 N HN 0.212 nan 8.380 nan 0.000 0.433 116 S N -0.240 115.402 115.700 -0.095 0.000 2.503 116 S HA 0.123 4.593 4.470 0.000 0.000 0.217 116 S C 1.318 175.855 174.600 -0.106 0.000 0.999 116 S CA 0.018 58.169 58.200 -0.082 0.000 0.914 116 S CB 0.037 63.205 63.200 -0.054 0.000 0.782 116 S HN 0.339 nan 8.310 nan 0.000 0.520 117 N N 1.745 120.353 118.700 -0.153 0.000 2.135 117 N HA -0.029 4.711 4.740 0.000 0.000 0.186 117 N C 1.434 176.828 175.510 -0.194 0.000 1.027 117 N CA 0.691 53.645 53.050 -0.159 0.000 0.849 117 N CB -0.095 38.284 38.487 -0.180 0.000 1.002 117 N HN 0.191 nan 8.380 nan 0.000 0.425 118 N N 1.205 119.723 118.700 -0.304 0.000 2.061 118 N HA -0.180 4.560 4.740 0.000 0.000 0.193 118 N C 1.589 177.009 175.510 -0.151 0.000 1.030 118 N CA 1.210 54.092 53.050 -0.282 0.000 0.856 118 N CB -0.287 37.962 38.487 -0.396 0.000 1.023 118 N HN 0.197 nan 8.380 nan 0.000 0.424 119 Q N 0.623 120.351 119.800 -0.119 0.000 2.435 119 Q HA 0.129 4.469 4.340 0.000 0.000 0.207 119 Q C 1.455 177.419 176.000 -0.059 0.000 0.956 119 Q CA 0.922 56.681 55.803 -0.073 0.000 0.917 119 Q CB 0.154 28.860 28.738 -0.053 0.000 0.997 119 Q HN 0.250 nan 8.270 nan 0.000 0.497 120 K N -0.794 119.564 120.400 -0.069 0.000 2.211 120 K HA 0.112 4.432 4.320 0.000 0.000 0.201 120 K C 1.642 178.211 176.600 -0.052 0.000 1.052 120 K CA 0.394 56.649 56.287 -0.054 0.000 0.973 120 K CB 0.174 32.642 32.500 -0.054 0.000 0.766 120 K HN 0.212 nan 8.250 nan 0.000 0.466 121 I N 0.621 121.151 120.570 -0.066 0.000 2.113 121 I HA -0.294 3.876 4.170 0.000 0.000 0.238 121 I C 2.082 178.173 176.117 -0.044 0.000 1.070 121 I CA 1.283 62.548 61.300 -0.057 0.000 1.332 121 I CB -0.394 37.563 38.000 -0.072 0.000 1.044 121 I HN -0.061 nan 8.210 nan 0.000 0.402 122 V N 1.408 121.295 119.914 -0.046 0.000 2.380 122 V HA -0.293 3.827 4.120 0.000 0.000 0.251 122 V C 2.014 178.092 176.094 -0.027 0.000 1.063 122 V CA 2.098 64.378 62.300 -0.034 0.000 1.055 122 V CB -0.955 30.848 31.823 -0.034 0.000 0.657 122 V HN 0.450 nan 8.190 nan 0.000 0.455 123 N N -0.334 118.349 118.700 -0.028 0.000 2.300 123 N HA -0.062 4.678 4.740 0.000 0.000 0.179 123 N C 1.499 176.997 175.510 -0.020 0.000 1.016 123 N CA 0.901 53.937 53.050 -0.022 0.000 0.876 123 N CB -0.302 38.172 38.487 -0.022 0.000 0.979 123 N HN 0.472 nan 8.380 nan 0.000 0.432 124 L N 1.052 122.261 121.223 -0.023 0.000 2.109 124 L HA 0.013 4.353 4.340 0.000 0.000 0.207 124 L C 1.677 178.537 176.870 -0.018 0.000 1.086 124 L CA 1.634 56.462 54.840 -0.020 0.000 0.760 124 L CB -0.218 41.828 42.059 -0.022 0.000 0.910 124 L HN -0.067 nan 8.230 nan 0.000 0.437 125 K N -0.102 120.286 120.400 -0.019 0.000 2.063 125 K HA -0.208 4.112 4.320 0.000 0.000 0.208 125 K C 1.950 178.542 176.600 -0.013 0.000 1.048 125 K CA 2.099 58.376 56.287 -0.016 0.000 0.928 125 K CB -0.189 32.300 32.500 -0.018 0.000 0.713 125 K HN 0.504 nan 8.250 nan 0.000 0.442 126 E N 0.453 120.645 120.200 -0.013 0.000 2.153 126 E HA -0.164 4.186 4.350 0.000 0.000 0.194 126 E C 1.826 178.420 176.600 -0.010 0.000 0.988 126 E CA 0.914 57.307 56.400 -0.011 0.000 0.811 126 E CB 0.085 29.779 29.700 -0.011 0.000 0.746 126 E HN 0.215 nan 8.360 nan 0.000 0.466 127 K N 0.477 120.871 120.400 -0.011 0.000 2.103 127 K HA -0.065 4.255 4.320 0.000 0.000 0.204 127 K C 2.141 178.736 176.600 -0.009 0.000 1.052 127 K CA 0.753 57.034 56.287 -0.009 0.000 0.945 127 K CB 0.136 32.629 32.500 -0.010 0.000 0.722 127 K HN -0.002 nan 8.250 nan 0.000 0.443 128 V N 1.285 121.193 119.914 -0.010 0.000 2.427 128 V HA -0.230 3.890 4.120 0.000 0.000 0.248 128 V C 2.340 178.429 176.094 -0.007 0.000 1.051 128 V CA 1.967 64.262 62.300 -0.009 0.000 1.048 128 V CB -0.654 31.163 31.823 -0.009 0.000 0.666 128 V HN 0.310 nan 8.190 nan 0.000 0.456 129 A N -0.450 122.365 122.820 -0.008 0.000 1.933 129 A HA -0.275 4.045 4.320 0.000 0.000 0.218 129 A C 2.201 179.781 177.584 -0.006 0.000 1.175 129 A CA 1.885 53.918 52.037 -0.007 0.000 0.628 129 A CB -0.431 18.565 19.000 -0.007 0.000 0.814 129 A HN 0.638 nan 8.150 nan 0.000 0.444 130 Q N -1.108 118.688 119.800 -0.006 0.000 2.123 130 Q HA -0.078 4.263 4.340 0.000 0.000 0.199 130 Q C 2.053 178.050 176.000 -0.005 0.000 0.966 130 Q CA 1.265 57.064 55.803 -0.005 0.000 0.845 130 Q CB -0.310 28.425 28.738 -0.006 0.000 0.907 130 Q HN 0.611 nan 8.270 nan 0.000 0.439 131 L N 1.154 122.374 121.223 -0.006 0.000 2.093 131 L HA -0.171 4.169 4.340 0.000 0.000 0.208 131 L C 2.190 179.057 176.870 -0.005 0.000 1.085 131 L CA 1.796 56.633 54.840 -0.005 0.000 0.755 131 L CB -0.307 41.749 42.059 -0.006 0.000 0.904 131 L HN 0.182 nan 8.230 nan 0.000 0.435 132 E N -0.360 119.837 120.200 -0.005 0.000 2.077 132 E HA -0.253 4.097 4.350 0.000 0.000 0.193 132 E C 2.072 178.669 176.600 -0.004 0.000 0.989 132 E CA 1.117 57.514 56.400 -0.005 0.000 0.800 132 E CB -0.184 29.513 29.700 -0.005 0.000 0.746 132 E HN 0.642 nan 8.360 nan 0.000 0.452 133 A N 0.599 123.417 122.820 -0.004 0.000 2.019 133 A HA -0.162 4.159 4.320 0.000 0.000 0.219 133 A C 1.997 179.579 177.584 -0.004 0.000 1.164 133 A CA 1.087 53.122 52.037 -0.004 0.000 0.644 133 A CB -0.182 18.816 19.000 -0.004 0.000 0.805 133 A HN 0.236 nan 8.150 nan 0.000 0.449 134 Q N -1.586 118.212 119.800 -0.004 0.000 2.425 134 Q HA 0.070 4.410 4.340 0.000 0.000 0.204 134 Q C 0.449 176.447 176.000 -0.004 0.000 0.933 134 Q CA 0.397 56.197 55.803 -0.004 0.000 0.939 134 Q CB -0.010 28.726 28.738 -0.004 0.000 1.044 134 Q HN 0.618 nan 8.270 nan 0.000 0.513 135 C N 1.542 120.840 119.300 -0.004 0.000 2.422 135 C HA 0.288 4.748 4.460 0.000 0.000 0.301 135 C C 1.332 176.320 174.990 -0.004 0.000 1.444 135 C CA -0.421 58.595 59.018 -0.004 0.000 1.771 135 C CB -0.324 27.414 27.740 -0.004 0.000 2.834 135 C HN 0.315 nan 8.230 nan 0.000 0.545 136 Q N -0.028 119.769 119.800 -0.004 0.000 2.316 136 Q HA 0.209 4.549 4.340 0.000 0.000 0.235 136 Q C 0.589 176.587 176.000 -0.003 0.000 0.863 136 Q CA 0.419 56.220 55.803 -0.003 0.000 0.939 136 Q CB 0.687 29.424 28.738 -0.003 0.000 1.108 136 Q HN 0.612 nan 8.270 nan 0.000 0.522 137 E N 2.289 122.487 120.200 -0.004 0.000 2.318 137 E HA 0.304 4.654 4.350 0.000 0.000 0.265 137 E C -1.806 174.792 176.600 -0.004 0.000 1.069 137 E CA -1.411 54.987 56.400 -0.004 0.000 0.893 137 E CB 0.845 30.542 29.700 -0.005 0.000 1.076 137 E HN 0.086 nan 8.360 nan 0.000 0.414 138 P HA 0.239 nan 4.420 nan 0.000 0.282 138 P C -0.293 177.004 177.300 -0.005 0.000 1.287 138 P CA -0.489 62.609 63.100 -0.004 0.000 0.792 138 P CB 0.464 32.162 31.700 -0.004 0.000 1.163 139 C N -0.019 119.278 119.300 -0.006 0.000 2.703 139 C HA 0.157 4.617 4.460 0.000 0.000 0.411 139 C C 1.016 176.001 174.990 -0.008 0.000 1.290 139 C CA -0.109 58.905 59.018 -0.007 0.000 2.054 139 C CB -1.228 26.508 27.740 -0.007 0.000 2.732 139 C HN 0.522 nan 8.230 nan 0.000 0.650 140 K N 1.864 122.258 120.400 -0.010 0.000 2.276 140 K HA 0.190 4.510 4.320 0.000 0.000 0.285 140 K C -0.327 176.265 176.600 -0.014 0.000 1.062 140 K CA 0.047 56.327 56.287 -0.012 0.000 0.918 140 K CB 0.361 32.853 32.500 -0.012 0.000 1.055 140 K HN 0.651 nan 8.250 nan 0.000 0.477 141 D N 2.732 123.122 120.400 -0.016 0.000 2.312 141 D HA 0.005 4.645 4.640 0.000 0.000 0.252 141 D C 0.583 176.869 176.300 -0.024 0.000 1.150 141 D CA -0.133 53.856 54.000 -0.019 0.000 0.870 141 D CB 1.422 42.211 40.800 -0.018 0.000 1.153 141 D HN 0.701 nan 8.370 nan 0.000 0.457 142 T N 0.207 114.747 114.554 -0.023 0.000 3.118 142 T HA 0.024 4.374 4.350 0.000 0.000 0.260 142 T C 1.032 175.712 174.700 -0.034 0.000 1.139 142 T CA -0.079 62.006 62.100 -0.026 0.000 1.085 142 T CB -0.242 68.614 68.868 -0.020 0.000 0.934 142 T HN 0.175 nan 8.240 nan 0.000 0.518 143 V N 0.606 120.498 119.914 -0.037 0.000 2.539 143 V HA 0.639 4.759 4.120 0.000 0.000 0.292 143 V C -1.219 174.832 176.094 -0.073 0.000 1.045 143 V CA -0.775 61.496 62.300 -0.048 0.000 0.945 143 V CB 1.493 33.294 31.823 -0.037 0.000 0.993 143 V HN 0.519 nan 8.190 nan 0.000 0.464 144 Q N 4.901 124.632 119.800 -0.115 0.000 2.416 144 Q HA 0.623 4.963 4.340 0.000 0.000 0.281 144 Q C -1.392 174.457 176.000 -0.251 0.000 1.067 144 Q CA -0.775 54.930 55.803 -0.164 0.000 0.809 144 Q CB 3.070 31.696 28.738 -0.187 0.000 1.418 144 Q HN 0.799 nan 8.270 nan 0.000 0.411 145 I N 1.280 121.699 120.570 -0.251 0.000 2.460 145 I HA 0.323 4.493 4.170 0.000 0.000 0.298 145 I C -0.378 175.508 176.117 -0.384 0.000 0.989 145 I CA -0.808 60.310 61.300 -0.303 0.000 1.173 145 I CB 1.081 38.961 38.000 -0.199 0.000 1.338 145 I HN 0.550 nan 8.210 nan 0.000 0.456 146 H N 2.534 121.350 119.070 -0.423 0.000 2.607 146 H HA 0.101 4.658 4.556 0.000 0.000 0.367 146 H C -0.071 175.180 175.328 -0.129 0.000 1.181 146 H CA -0.151 55.678 56.048 -0.365 0.000 1.402 146 H CB 0.690 30.016 29.762 -0.727 0.000 1.474 146 H HN 0.553 nan 8.280 nan 0.000 0.596 147 D N 0.571 121.034 120.400 0.104 0.000 2.333 147 D HA 0.070 4.710 4.640 0.000 0.000 0.208 147 D C -0.021 176.380 176.300 0.168 0.000 0.984 147 D CA 0.153 54.228 54.000 0.125 0.000 0.873 147 D CB 0.215 41.060 40.800 0.075 0.000 0.935 147 D HN 0.348 nan 8.370 nan 0.000 0.521 148 I N 1.629 122.336 120.570 0.229 0.000 2.556 148 I HA 0.102 4.272 4.170 0.000 0.000 0.284 148 I C 0.395 176.646 176.117 0.224 0.000 1.114 148 I CA 0.250 61.671 61.300 0.201 0.000 1.418 148 I CB 0.811 38.923 38.000 0.187 0.000 1.394 148 I HN -0.062 nan 8.210 nan 0.000 0.552 149 T N 3.188 117.813 114.554 0.118 0.000 2.883 149 T HA 0.913 5.263 4.350 0.000 0.000 0.284 149 T C 0.107 174.813 174.700 0.009 0.000 1.041 149 T CA -0.642 61.509 62.100 0.085 0.000 1.007 149 T CB 2.091 71.000 68.868 0.068 0.000 1.220 149 T HN 0.941 nan 8.240 nan 0.000 0.552 150 G N -0.066 108.724 108.800 -0.017 0.000 2.344 150 G HA2 0.321 4.281 3.960 0.000 0.000 0.282 150 G HA3 0.321 4.281 3.960 0.000 0.000 0.282 150 G C -0.572 174.292 174.900 -0.060 0.000 1.281 150 G CA -0.688 44.387 45.100 -0.042 0.000 0.877 150 G HN 0.474 nan 8.290 nan 0.000 0.494 151 K N 0.081 120.451 120.400 -0.050 0.000 2.262 151 K HA 0.304 4.624 4.320 0.000 0.000 0.200 151 K C 0.173 176.751 176.600 -0.035 0.000 1.049 151 K CA 1.521 57.784 56.287 -0.040 0.000 0.979 151 K CB 0.196 32.691 32.500 -0.008 0.000 0.773 151 K HN 0.756 nan 8.250 nan 0.000 0.474 152 D N -3.780 116.601 120.400 -0.032 0.000 2.738 152 D HA 0.053 4.693 4.640 0.000 0.000 0.308 152 D C 0.034 176.302 176.300 -0.054 0.000 1.311 152 D CA -0.748 53.253 54.000 0.002 0.000 0.799 152 D CB 0.070 40.946 40.800 0.127 0.000 1.332 152 D HN -0.181 nan 8.370 nan 0.000 0.441 153 c N -0.848 117.723 118.600 -0.048 0.000 2.446 153 c HA -0.003 4.567 4.570 0.000 0.000 0.279 153 c C 2.229 176.220 174.090 -0.166 0.000 1.366 153 c CA 0.992 57.233 56.329 -0.147 0.000 1.763 153 c CB -0.958 41.491 42.510 -0.101 0.000 1.929 153 c HN 0.611 nan 8.230 nan 0.000 0.509 154 Q N 1.524 121.255 119.800 -0.115 0.000 2.123 154 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 154 Q C 1.672 177.595 176.000 -0.127 0.000 0.966 154 Q CA 1.752 57.466 55.803 -0.148 0.000 0.845 154 Q CB -0.515 28.118 28.738 -0.176 0.000 0.907 154 Q HN 0.572 nan 8.270 nan 0.000 0.439 155 D N -0.618 119.725 120.400 -0.095 0.000 2.178 155 D HA -0.106 4.534 4.640 0.000 0.000 0.201 155 D C 1.626 177.859 176.300 -0.111 0.000 0.980 155 D CA 0.908 54.857 54.000 -0.085 0.000 0.842 155 D CB -0.037 40.729 40.800 -0.058 0.000 0.948 155 D HN 0.377 nan 8.370 nan 0.000 0.472 156 I N 0.061 120.534 120.570 -0.163 0.000 2.286 156 I HA -0.170 4.000 4.170 0.000 0.000 0.245 156 I C 2.369 178.355 176.117 -0.219 0.000 1.104 156 I CA 0.884 62.050 61.300 -0.223 0.000 1.397 156 I CB -0.133 37.622 38.000 -0.408 0.000 1.072 156 I HN -0.014 nan 8.210 nan 0.000 0.417 157 A N 0.749 123.436 122.820 -0.223 0.000 1.933 157 A HA -0.206 4.114 4.320 0.000 0.000 0.218 157 A C 1.937 179.449 177.584 -0.121 0.000 1.175 157 A CA 1.825 53.757 52.037 -0.174 0.000 0.628 157 A CB -0.598 18.305 19.000 -0.162 0.000 0.814 157 A HN 0.402 nan 8.150 nan 0.000 0.444 158 N N -0.248 118.386 118.700 -0.111 0.000 2.459 158 N HA -0.036 4.704 4.740 0.000 0.000 0.181 158 N C 1.191 176.661 175.510 -0.067 0.000 1.046 158 N CA 0.909 53.908 53.050 -0.084 0.000 0.904 158 N CB -0.143 38.296 38.487 -0.080 0.000 0.964 158 N HN 0.560 nan 8.380 nan 0.000 0.444 159 K N -0.791 119.568 120.400 -0.069 0.000 2.404 159 K HA 0.188 4.508 4.320 0.000 0.000 0.194 159 K C 0.857 177.433 176.600 -0.039 0.000 1.023 159 K CA 0.406 56.664 56.287 -0.048 0.000 1.094 159 K CB 0.660 33.135 32.500 -0.041 0.000 0.841 159 K HN 0.211 nan 8.250 nan 0.000 0.523 160 G N 0.599 109.369 108.800 -0.050 0.000 2.624 160 G HA2 -0.176 3.784 3.960 0.000 0.000 0.190 160 G HA3 -0.176 3.784 3.960 0.000 0.000 0.190 160 G C 0.129 175.008 174.900 -0.034 0.000 1.008 160 G CA -0.291 44.789 45.100 -0.033 0.000 0.731 160 G HN 0.338 nan 8.290 nan 0.000 0.478 161 A N 0.655 123.441 122.820 -0.056 0.000 2.567 161 A HA 0.520 4.840 4.320 0.000 0.000 0.240 161 A C 1.305 178.849 177.584 -0.067 0.000 1.053 161 A CA 1.258 53.260 52.037 -0.059 0.000 0.755 161 A CB 0.351 19.244 19.000 -0.177 0.000 0.978 161 A HN 0.214 nan 8.150 nan 0.000 0.507 162 K N 0.827 121.204 120.400 -0.039 0.000 2.435 162 K HA 0.094 4.414 4.320 0.000 0.000 0.199 162 K C 0.169 176.751 176.600 -0.030 0.000 1.153 162 K CA 0.653 56.920 56.287 -0.033 0.000 0.974 162 K CB 0.471 32.965 32.500 -0.009 0.000 0.997 162 K HN 0.893 nan 8.250 nan 0.000 0.547 163 Q N 0.824 120.599 119.800 -0.042 0.000 2.274 163 Q HA 0.357 4.697 4.340 0.000 0.000 0.260 163 Q C -0.529 175.442 176.000 -0.049 0.000 0.974 163 Q CA -0.448 55.336 55.803 -0.031 0.000 0.876 163 Q CB 1.865 30.607 28.738 0.007 0.000 1.297 163 Q HN -0.181 nan 8.270 nan 0.000 0.446 164 S N 0.411 116.104 115.700 -0.012 0.000 2.576 164 S HA 0.653 5.123 4.470 0.000 0.000 0.276 164 S C 0.242 174.815 174.600 -0.046 0.000 1.339 164 S CA 0.377 58.539 58.200 -0.063 0.000 1.039 164 S CB 0.826 64.036 63.200 0.016 0.000 0.902 164 S HN 0.825 nan 8.310 nan 0.000 0.516 165 G N 1.120 109.799 108.800 -0.203 0.000 2.404 165 G HA2 0.216 4.176 3.960 0.000 0.000 0.253 165 G HA3 0.216 4.176 3.960 0.000 0.000 0.253 165 G C -1.984 172.888 174.900 -0.047 0.000 1.253 165 G CA -1.004 44.105 45.100 0.015 0.000 0.917 165 G HN 0.594 nan 8.290 nan 0.000 0.480 166 L N 0.783 121.983 121.223 -0.038 0.000 2.282 166 L HA 0.701 5.041 4.340 0.000 0.000 0.288 166 L C -1.038 175.644 176.870 -0.313 0.000 1.033 166 L CA -0.579 54.197 54.840 -0.107 0.000 0.807 166 L CB 1.174 43.153 42.059 -0.133 0.000 1.209 166 L HN 0.554 nan 8.230 nan 0.000 0.423 167 Y N 1.492 121.704 120.300 -0.147 0.000 2.588 167 Y HA 0.451 5.001 4.550 0.000 0.000 0.343 167 Y C -0.326 175.427 175.900 -0.245 0.000 1.065 167 Y CA -0.652 57.369 58.100 -0.132 0.000 1.038 167 Y CB 2.011 40.421 38.460 -0.084 0.000 1.297 167 Y HN 0.239 nan 8.280 nan 0.000 0.467 168 F N 3.347 123.353 119.950 0.094 0.000 2.384 168 F HA 0.580 5.107 4.527 0.000 0.000 0.338 168 F C 0.342 176.075 175.800 -0.111 0.000 1.103 168 F CA -0.606 57.375 58.000 -0.030 0.000 1.157 168 F CB 0.724 39.706 39.000 -0.031 0.000 1.167 168 F HN 0.232 nan 8.300 nan 0.000 0.529 169 I N -0.256 120.238 120.570 -0.127 0.000 3.042 169 I HA 0.661 4.831 4.170 0.000 0.000 0.310 169 I C -1.226 174.632 176.117 -0.432 0.000 1.117 169 I CA -1.134 60.002 61.300 -0.273 0.000 1.003 169 I CB 2.572 40.381 38.000 -0.318 0.000 1.228 169 I HN 0.516 nan 8.210 nan 0.000 0.443 170 K N 3.761 124.003 120.400 -0.264 0.000 2.834 170 K HA 0.467 4.787 4.320 0.000 0.000 0.259 170 K C -2.834 173.726 176.600 -0.067 0.000 1.158 170 K CA -1.271 54.917 56.287 -0.165 0.000 1.068 170 K CB 1.402 33.854 32.500 -0.080 0.000 1.324 170 K HN 0.391 nan 8.250 nan 0.000 0.552 171 P HA -0.093 nan 4.420 nan 0.000 0.269 171 P C 0.742 178.052 177.300 0.017 0.000 1.211 171 P CA -0.381 62.724 63.100 0.010 0.000 0.781 171 P CB 0.616 32.340 31.700 0.041 0.000 0.877 172 L N 2.512 123.741 121.223 0.011 0.000 2.012 172 L HA -0.176 4.164 4.340 0.000 0.000 0.210 172 L C 1.535 178.417 176.870 0.020 0.000 1.073 172 L CA 2.014 56.861 54.840 0.012 0.000 0.748 172 L CB -0.845 41.219 42.059 0.009 0.000 0.891 172 L HN 0.241 nan 8.230 nan 0.000 0.431 173 K N 0.348 120.758 120.400 0.018 0.000 2.505 173 K HA 0.264 4.584 4.320 0.000 0.000 0.192 173 K C 0.559 177.187 176.600 0.047 0.000 1.025 173 K CA 0.268 56.571 56.287 0.026 0.000 1.086 173 K CB -0.191 32.318 32.500 0.015 0.000 0.840 173 K HN 0.421 nan 8.250 nan 0.000 0.514 174 A N 1.181 124.042 122.820 0.068 0.000 2.316 174 A HA 0.202 4.522 4.320 0.000 0.000 0.284 174 A C 0.425 178.061 177.584 0.087 0.000 1.115 174 A CA -0.663 51.440 52.037 0.109 0.000 0.812 174 A CB 0.433 19.559 19.000 0.210 0.000 1.064 174 A HN 0.071 nan 8.150 nan 0.000 0.489 175 N N -0.097 118.655 118.700 0.087 0.000 2.251 175 N HA -0.007 4.733 4.740 0.000 0.000 0.181 175 N C 0.508 176.058 175.510 0.067 0.000 1.019 175 N CA 0.929 54.018 53.050 0.064 0.000 0.862 175 N CB 0.064 38.585 38.487 0.056 0.000 0.992 175 N HN 0.808 nan 8.380 nan 0.000 0.429 176 Q N 0.655 120.517 119.800 0.103 0.000 2.423 176 Q HA 0.181 4.521 4.340 0.000 0.000 0.278 176 Q C -1.013 175.093 176.000 0.178 0.000 1.097 176 Q CA -0.744 55.120 55.803 0.100 0.000 0.809 176 Q CB 1.995 30.784 28.738 0.084 0.000 1.391 176 Q HN 0.186 nan 8.270 nan 0.000 0.428 177 Q N 1.410 121.268 119.800 0.096 0.000 2.443 177 Q HA 0.444 4.784 4.340 0.000 0.000 0.232 177 Q C -0.944 175.222 176.000 0.278 0.000 1.026 177 Q CA -0.214 55.629 55.803 0.067 0.000 0.924 177 Q CB 0.400 29.106 28.738 -0.053 0.000 1.256 177 Q HN 0.419 nan 8.270 nan 0.000 0.519 178 F N -1.994 118.089 119.950 0.222 0.000 2.645 178 F HA 0.551 5.078 4.527 0.000 0.000 0.310 178 F C -1.566 174.366 175.800 0.220 0.000 1.102 178 F CA -1.770 56.370 58.000 0.233 0.000 0.952 178 F CB 0.638 39.690 39.000 0.087 0.000 1.326 178 F HN 0.478 nan 8.300 nan 0.000 0.456 179 L N 3.074 124.440 121.223 0.239 0.000 2.397 179 L HA 0.747 5.087 4.340 0.000 0.000 0.271 179 L C -0.252 176.615 176.870 -0.004 0.000 1.148 179 L CA -0.275 54.465 54.840 -0.166 0.000 0.825 179 L CB 1.308 43.184 42.059 -0.305 0.000 1.117 179 L HN 0.788 nan 8.230 nan 0.000 0.456 180 V N 1.926 121.805 119.914 -0.058 0.000 3.160 180 V HA 0.497 4.617 4.120 0.000 0.000 0.310 180 V C -1.334 174.782 176.094 0.035 0.000 1.181 180 V CA -1.085 61.228 62.300 0.021 0.000 1.047 180 V CB 1.473 33.355 31.823 0.098 0.000 1.068 180 V HN 0.651 nan 8.190 nan 0.000 0.441 181 Y N 1.123 121.393 120.300 -0.050 0.000 2.341 181 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 181 Y C -0.063 175.917 175.900 0.134 0.000 0.997 181 Y CA -0.604 57.517 58.100 0.035 0.000 1.149 181 Y CB 0.807 39.288 38.460 0.035 0.000 1.171 181 Y HN 0.928 nan 8.280 nan 0.000 0.494 182 c N 6.441 124.794 118.600 -0.412 0.000 2.319 182 c HA 0.333 4.904 4.570 0.000 0.000 0.335 182 c C -0.060 173.744 174.090 -0.477 0.000 1.274 182 c CA -0.799 55.351 56.329 -0.298 0.000 1.806 182 c CB 0.213 42.566 42.510 -0.261 0.000 2.329 182 c HN 0.835 nan 8.230 nan 0.000 0.524 183 E N 3.443 123.568 120.200 -0.125 0.000 2.133 183 E HA 0.566 4.916 4.350 0.000 0.000 0.274 183 E C -1.271 175.377 176.600 0.080 0.000 0.930 183 E CA -0.254 56.148 56.400 0.003 0.000 0.770 183 E CB 0.649 30.442 29.700 0.156 0.000 1.104 183 E HN 0.675 nan 8.360 nan 0.000 0.403 184 I N 4.980 125.562 120.570 0.021 0.000 2.410 184 I HA 0.181 4.351 4.170 0.000 0.000 0.286 184 I C -0.243 175.898 176.117 0.039 0.000 1.009 184 I CA -1.004 60.303 61.300 0.012 0.000 1.111 184 I CB 1.355 39.313 38.000 -0.069 0.000 1.262 184 I HN 0.591 nan 8.210 nan 0.000 0.443 185 D N 4.501 124.942 120.400 0.068 0.000 2.466 185 D HA 0.230 4.870 4.640 0.000 0.000 0.262 185 D C 1.293 177.606 176.300 0.021 0.000 1.177 185 D CA -0.565 53.468 54.000 0.056 0.000 1.035 185 D CB 0.898 41.754 40.800 0.093 0.000 1.105 185 D HN 0.499 nan 8.370 nan 0.000 0.551 186 G N -0.955 107.855 108.800 0.017 0.000 2.422 186 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 186 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 186 G C 1.388 176.286 174.900 -0.004 0.000 1.146 186 G CA 0.953 46.055 45.100 0.004 0.000 0.769 186 G HN 0.512 nan 8.290 nan 0.000 0.547 187 S N -0.107 115.593 115.700 0.001 0.000 2.547 187 S HA 0.245 4.715 4.470 0.000 0.000 0.235 187 S C 1.900 176.482 174.600 -0.030 0.000 0.980 187 S CA 1.328 59.520 58.200 -0.012 0.000 0.941 187 S CB -0.483 62.715 63.200 -0.003 0.000 0.763 187 S HN 1.515 nan 8.310 nan 0.000 0.532 188 G N 0.724 109.504 108.800 -0.033 0.000 2.141 188 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 188 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 188 G C -0.331 174.515 174.900 -0.089 0.000 0.982 188 G CA -0.003 45.061 45.100 -0.060 0.000 0.662 188 G HN 0.616 nan 8.290 nan 0.000 0.527 189 N N 0.528 119.183 118.700 -0.074 0.000 2.434 189 N HA 0.524 5.264 4.740 0.000 0.000 0.272 189 N C 0.385 175.825 175.510 -0.118 0.000 1.040 189 N CA 0.410 53.371 53.050 -0.149 0.000 0.956 189 N CB 1.459 39.857 38.487 -0.148 0.000 1.108 189 N HN 0.395 nan 8.380 nan 0.000 0.481 190 G N 1.819 110.497 108.800 -0.204 0.000 2.468 190 G HA2 0.297 4.257 3.960 0.000 0.000 0.320 190 G HA3 0.297 4.257 3.960 0.000 0.000 0.320 190 G C -1.171 173.655 174.900 -0.124 0.000 1.137 190 G CA -0.564 44.455 45.100 -0.135 0.000 0.984 190 G HN 0.485 nan 8.290 nan 0.000 0.462 191 W N 1.573 122.845 121.300 -0.047 0.000 2.351 191 W HA 0.480 5.140 4.660 0.000 0.000 0.311 191 W C 0.814 177.351 176.519 0.031 0.000 1.168 191 W CA -0.557 56.792 57.345 0.007 0.000 1.200 191 W CB 1.893 31.359 29.460 0.009 0.000 1.221 191 W HN 0.427 nan 8.180 nan 0.000 0.519 192 T N 2.465 117.199 114.554 0.299 0.000 2.728 192 T HA 0.459 4.809 4.350 0.000 0.000 0.296 192 T C -0.535 174.360 174.700 0.324 0.000 0.940 192 T CA -0.566 61.689 62.100 0.257 0.000 1.013 192 T CB 0.204 69.193 68.868 0.202 0.000 0.912 192 T HN 0.187 nan 8.240 nan 0.000 0.484 193 V N 7.241 127.361 119.914 0.342 0.000 2.583 193 V HA 0.328 4.448 4.120 0.000 0.000 0.287 193 V C 0.737 177.049 176.094 0.364 0.000 1.051 193 V CA -0.240 62.244 62.300 0.305 0.000 1.010 193 V CB 0.390 32.470 31.823 0.428 0.000 0.988 193 V HN 0.987 nan 8.190 nan 0.000 0.478 194 F N 1.307 121.344 119.950 0.146 0.000 2.746 194 F HA 0.511 5.038 4.527 0.000 0.000 0.320 194 F C 0.250 175.958 175.800 -0.153 0.000 1.097 194 F CA -0.248 57.781 58.000 0.048 0.000 1.195 194 F CB 0.294 39.222 39.000 -0.120 0.000 1.056 194 F HN 0.432 nan 8.300 nan 0.000 0.562 195 Q N 1.971 121.537 119.800 -0.390 0.000 2.295 195 Q HA 0.404 4.745 4.340 0.000 0.000 0.268 195 Q C -2.032 173.624 176.000 -0.574 0.000 1.010 195 Q CA -0.429 55.151 55.803 -0.371 0.000 0.856 195 Q CB 2.783 31.565 28.738 0.073 0.000 1.349 195 Q HN 0.312 nan 8.270 nan 0.000 0.412 196 K N 2.583 122.563 120.400 -0.699 0.000 2.482 196 K HA 0.540 4.860 4.320 0.000 0.000 0.251 196 K C -1.430 175.033 176.600 -0.228 0.000 0.936 196 K CA -0.453 55.543 56.287 -0.485 0.000 0.791 196 K CB 1.172 33.295 32.500 -0.629 0.000 1.213 196 K HN 0.444 nan 8.250 nan 0.000 0.428 197 R N 3.895 124.298 120.500 -0.161 0.000 2.740 197 R HA 0.552 4.892 4.340 0.000 0.000 0.282 197 R C -0.296 175.973 176.300 -0.051 0.000 0.969 197 R CA -0.829 55.215 56.100 -0.094 0.000 0.918 197 R CB 1.197 31.445 30.300 -0.085 0.000 1.175 197 R HN 0.664 nan 8.270 nan 0.000 0.464 198 L N -1.917 119.274 121.223 -0.054 0.000 4.747 198 L HA 0.320 4.660 4.340 0.000 0.000 0.474 198 L C 0.050 176.845 176.870 -0.124 0.000 0.968 198 L CA 0.136 54.943 54.840 -0.056 0.000 1.822 198 L CB -0.074 41.937 42.059 -0.081 0.000 1.767 198 L HN 0.604 nan 8.230 nan 0.000 0.617 199 D N -1.037 119.132 120.400 -0.384 0.000 2.520 199 D HA 0.282 4.922 4.640 0.000 0.000 0.386 199 D C 1.290 177.045 176.300 -0.909 0.000 1.267 199 D CA 0.592 54.307 54.000 -0.475 0.000 0.958 199 D CB -0.188 40.504 40.800 -0.179 0.000 1.462 199 D HN 0.510 nan 8.370 nan 0.000 0.438 200 G N 0.831 108.927 108.800 -1.173 0.000 2.143 200 G HA2 -0.329 3.631 3.960 0.000 0.000 0.248 200 G HA3 -0.329 3.631 3.960 0.000 0.000 0.248 200 G C 1.097 175.855 174.900 -0.237 0.000 0.991 200 G CA 1.020 45.665 45.100 -0.758 0.000 0.689 200 G HN 0.990 nan 8.290 nan 0.000 0.522 201 S N -1.802 113.806 115.700 -0.153 0.000 2.522 201 S HA 0.428 4.898 4.470 0.000 0.000 0.227 201 S C 0.778 175.405 174.600 0.044 0.000 0.986 201 S CA 0.892 59.069 58.200 -0.039 0.000 0.929 201 S CB 0.588 63.770 63.200 -0.030 0.000 0.769 201 S HN 0.948 nan 8.310 nan 0.000 0.529 202 V N 2.247 122.234 119.914 0.121 0.000 2.540 202 V HA 0.402 4.522 4.120 0.000 0.000 0.302 202 V C -0.835 175.406 176.094 0.244 0.000 1.035 202 V CA -1.000 61.412 62.300 0.187 0.000 0.873 202 V CB 1.694 33.679 31.823 0.271 0.000 0.992 202 V HN 0.287 nan 8.190 nan 0.000 0.428 203 D N 2.759 123.220 120.400 0.103 0.000 2.343 203 D HA 0.223 4.863 4.640 0.000 0.000 0.255 203 D C 0.176 176.476 176.300 0.001 0.000 1.187 203 D CA 0.158 54.203 54.000 0.075 0.000 0.875 203 D CB 0.757 41.538 40.800 -0.032 0.000 1.136 203 D HN 0.353 nan 8.370 nan 0.000 0.469 204 F N 2.132 122.077 119.950 -0.008 0.000 2.727 204 F HA 0.168 4.695 4.527 0.000 0.000 0.302 204 F C 1.437 177.249 175.800 0.021 0.000 1.097 204 F CA -0.137 57.886 58.000 0.039 0.000 1.330 204 F CB 0.038 39.156 39.000 0.197 0.000 1.084 204 F HN 0.276 nan 8.300 nan 0.000 0.578 205 K N 2.304 122.759 120.400 0.090 0.000 2.127 205 K HA 0.118 4.438 4.320 0.000 0.000 0.261 205 K C -0.399 176.222 176.600 0.036 0.000 1.129 205 K CA 0.122 56.475 56.287 0.111 0.000 0.993 205 K CB -0.173 32.357 32.500 0.050 0.000 1.410 205 K HN -0.129 nan 8.250 nan 0.000 0.380 206 K N 1.746 122.202 120.400 0.093 0.000 2.466 206 K HA 0.244 4.564 4.320 0.000 0.000 0.260 206 K C -0.425 176.351 176.600 0.292 0.000 1.011 206 K CA -0.965 55.280 56.287 -0.070 0.000 0.871 206 K CB 1.328 33.337 32.500 -0.819 0.000 1.404 206 K HN 0.643 nan 8.250 nan 0.000 0.450 207 N N -1.159 117.653 118.700 0.186 0.000 2.491 207 N HA 0.118 4.859 4.740 0.000 0.000 0.279 207 N C 0.996 176.624 175.510 0.197 0.000 1.236 207 N CA -0.655 52.481 53.050 0.145 0.000 0.982 207 N CB 0.287 38.817 38.487 0.072 0.000 1.194 207 N HN 0.698 nan 8.380 nan 0.000 0.582 208 W N 0.429 121.717 121.300 -0.020 0.000 2.304 208 W HA -0.193 4.467 4.660 0.000 0.000 0.315 208 W C 1.227 177.807 176.519 0.101 0.000 1.233 208 W CA 1.378 58.763 57.345 0.066 0.000 1.261 208 W CB -0.172 29.273 29.460 -0.025 0.000 1.150 208 W HN 0.528 nan 8.180 nan 0.000 0.494 209 I N 0.595 121.230 120.570 0.109 0.000 2.353 209 I HA -0.333 3.837 4.170 0.000 0.000 0.248 209 I C 2.592 178.698 176.117 -0.019 0.000 1.119 209 I CA 1.371 62.690 61.300 0.032 0.000 1.417 209 I CB -0.560 37.495 38.000 0.093 0.000 1.078 209 I HN 0.041 nan 8.210 nan 0.000 0.421 210 Q N -0.313 119.486 119.800 -0.002 0.000 2.079 210 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 210 Q C 2.134 178.166 176.000 0.054 0.000 0.974 210 Q CA 1.681 57.479 55.803 -0.007 0.000 0.840 210 Q CB -0.254 28.402 28.738 -0.137 0.000 0.898 210 Q HN 0.455 nan 8.270 nan 0.000 0.430 211 Y N 1.208 121.511 120.300 0.005 0.000 2.274 211 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 211 Y C 2.351 178.109 175.900 -0.236 0.000 1.145 211 Y CA 1.408 59.451 58.100 -0.095 0.000 1.203 211 Y CB -0.022 38.262 38.460 -0.293 0.000 0.984 211 Y HN 0.040 nan 8.280 nan 0.000 0.533 212 K N 0.008 120.247 120.400 -0.268 0.000 2.103 212 K HA -0.133 4.187 4.320 0.000 0.000 0.204 212 K C 1.509 177.989 176.600 -0.200 0.000 1.052 212 K CA 1.564 57.636 56.287 -0.359 0.000 0.945 212 K CB 0.106 32.413 32.500 -0.321 0.000 0.722 212 K HN 0.118 nan 8.250 nan 0.000 0.443 213 E N 0.018 120.159 120.200 -0.097 0.000 2.276 213 E HA 0.125 4.475 4.350 0.000 0.000 0.193 213 E C 0.559 177.109 176.600 -0.083 0.000 0.983 213 E CA 0.836 57.184 56.400 -0.086 0.000 0.861 213 E CB 0.809 30.485 29.700 -0.040 0.000 0.817 213 E HN 0.490 nan 8.360 nan 0.000 0.485 214 G N 1.218 110.017 108.800 -0.003 0.000 2.617 214 G HA2 0.048 4.008 3.960 0.000 0.000 0.686 214 G HA3 0.048 4.008 3.960 0.000 0.000 0.686 214 G C -0.689 174.239 174.900 0.047 0.000 1.214 214 G CA -0.484 44.598 45.100 -0.030 0.000 0.796 214 G HN 0.133 nan 8.290 nan 0.000 0.654 215 F N -0.712 119.201 119.950 -0.062 0.000 2.711 215 F HA 0.943 5.470 4.527 0.000 0.000 0.313 215 F C 0.848 176.574 175.800 -0.124 0.000 1.141 215 F CA -0.164 57.739 58.000 -0.161 0.000 0.941 215 F CB 1.093 39.930 39.000 -0.271 0.000 1.349 215 F HN 2.491 nan 8.300 nan 0.000 0.464 216 G N 0.858 109.687 108.800 0.049 0.000 2.568 216 G HA2 0.159 4.119 3.960 0.000 0.000 0.222 216 G HA3 0.159 4.119 3.960 0.000 0.000 0.222 216 G C -1.798 172.929 174.900 -0.288 0.000 1.321 216 G CA -0.198 44.918 45.100 0.026 0.000 0.893 216 G HN 1.326 nan 8.290 nan 0.000 0.569 217 H N -1.527 117.608 119.070 0.108 0.000 2.961 217 H HA 0.734 5.290 4.556 0.000 0.000 0.371 217 H C -0.253 175.050 175.328 -0.042 0.000 1.190 217 H CA -0.723 55.337 56.048 0.019 0.000 1.138 217 H CB 1.641 31.421 29.762 0.029 0.000 1.816 217 H HN 0.536 nan 8.280 nan 0.000 0.551 218 L N 1.954 123.158 121.223 -0.032 0.000 2.322 218 L HA 0.613 4.953 4.340 0.000 0.000 0.281 218 L C -0.514 176.336 176.870 -0.034 0.000 1.014 218 L CA -0.633 54.106 54.840 -0.168 0.000 0.815 218 L CB 1.509 43.418 42.059 -0.250 0.000 1.247 218 L HN 0.708 nan 8.230 nan 0.000 0.421 219 S N 1.241 116.932 115.700 -0.015 0.000 2.548 219 S HA 0.546 5.016 4.470 0.000 0.000 0.286 219 S C -2.362 172.288 174.600 0.084 0.000 1.098 219 S CA -1.422 56.786 58.200 0.015 0.000 0.930 219 S CB 2.076 65.277 63.200 0.001 0.000 1.070 219 S HN 0.311 nan 8.310 nan 0.000 0.480 220 P HA -0.051 nan 4.420 nan 0.000 0.220 220 P C 1.349 178.783 177.300 0.223 0.000 1.148 220 P CA 1.323 64.515 63.100 0.154 0.000 0.803 220 P CB -0.402 31.327 31.700 0.049 0.000 0.782 221 T N -5.247 109.382 114.554 0.125 0.000 3.081 221 T HA 0.304 4.654 4.350 0.000 0.000 0.255 221 T C 1.450 176.174 174.700 0.039 0.000 1.113 221 T CA 0.419 62.579 62.100 0.100 0.000 1.082 221 T CB -0.928 67.963 68.868 0.039 0.000 0.939 221 T HN 0.238 nan 8.240 nan 0.000 0.506 222 G N 2.091 110.820 108.800 -0.119 0.000 2.182 222 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 222 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 222 G C 0.403 175.190 174.900 -0.188 0.000 1.042 222 G CA 0.367 45.201 45.100 -0.444 0.000 0.775 222 G HN 1.100 nan 8.290 nan 0.000 0.501 223 T N -3.005 111.495 114.554 -0.092 0.000 3.355 223 T HA 0.605 4.955 4.350 0.000 0.000 0.276 223 T C 0.196 174.885 174.700 -0.019 0.000 1.003 223 T CA 0.453 62.522 62.100 -0.052 0.000 0.943 223 T CB 1.391 70.239 68.868 -0.033 0.000 1.158 223 T HN 0.387 nan 8.240 nan 0.000 0.513 224 T N 1.517 116.082 114.554 0.019 0.000 2.906 224 T HA 0.423 4.773 4.350 0.000 0.000 0.295 224 T C -1.020 173.788 174.700 0.179 0.000 1.061 224 T CA -0.642 61.518 62.100 0.100 0.000 1.000 224 T CB 2.158 71.092 68.868 0.111 0.000 1.103 224 T HN 0.367 nan 8.240 nan 0.000 0.486 225 E N 1.874 122.193 120.200 0.198 0.000 2.277 225 E HA 0.643 4.993 4.350 0.000 0.000 0.274 225 E C -0.917 175.909 176.600 0.375 0.000 1.022 225 E CA -0.487 56.046 56.400 0.222 0.000 0.853 225 E CB 1.153 31.002 29.700 0.248 0.000 1.086 225 E HN 0.508 nan 8.360 nan 0.000 0.397 226 F N -1.039 119.052 119.950 0.235 0.000 2.770 226 F HA 0.438 4.965 4.527 0.000 0.000 0.313 226 F C -2.113 173.748 175.800 0.102 0.000 1.154 226 F CA -1.282 56.755 58.000 0.062 0.000 0.923 226 F CB 1.076 40.071 39.000 -0.008 0.000 1.301 226 F HN 0.519 nan 8.300 nan 0.000 0.449 227 W N 4.893 126.016 121.300 -0.295 0.000 2.475 227 W HA 0.418 5.078 4.660 0.000 0.000 0.320 227 W C -0.370 176.097 176.519 -0.087 0.000 1.022 227 W CA -0.916 56.228 57.345 -0.334 0.000 1.240 227 W CB 2.122 30.969 29.460 -1.021 0.000 1.328 227 W HN 0.853 nan 8.180 nan 0.000 0.439 228 L N 5.287 126.389 121.223 -0.202 0.000 2.131 228 L HA 0.184 4.524 4.340 0.000 0.000 0.210 228 L C 0.844 177.489 176.870 -0.374 0.000 1.092 228 L CA 2.474 57.210 54.840 -0.174 0.000 0.759 228 L CB -0.614 41.422 42.059 -0.037 0.000 0.903 228 L HN 0.658 nan 8.230 nan 0.000 0.435 229 G N -1.180 107.207 108.800 -0.687 0.000 3.326 229 G HA2 -0.191 3.769 3.960 0.000 0.000 0.681 229 G HA3 -0.191 3.769 3.960 0.000 0.000 0.681 229 G C 0.106 174.715 174.900 -0.485 0.000 1.255 229 G CA -0.042 44.830 45.100 -0.380 0.000 0.976 229 G HN 0.283 nan 8.290 nan 0.000 0.563 230 N N 0.245 118.664 118.700 -0.468 0.000 2.061 230 N HA -0.201 4.539 4.740 0.000 0.000 0.193 230 N C 2.028 177.096 175.510 -0.737 0.000 1.030 230 N CA 1.713 54.267 53.050 -0.826 0.000 0.856 230 N CB -0.003 37.468 38.487 -1.694 0.000 1.023 230 N HN 0.665 nan 8.380 nan 0.000 0.424 231 E N 1.505 121.373 120.200 -0.553 0.000 2.058 231 E HA -0.176 4.174 4.350 0.000 0.000 0.194 231 E C 1.508 178.005 176.600 -0.171 0.000 0.997 231 E CA 1.564 57.865 56.400 -0.165 0.000 0.801 231 E CB 0.070 29.727 29.700 -0.071 0.000 0.746 231 E HN 0.246 nan 8.360 nan 0.000 0.450 232 K N -0.270 119.912 120.400 -0.363 0.000 2.057 232 K HA -0.069 4.251 4.320 0.000 0.000 0.207 232 K C 2.267 178.730 176.600 -0.229 0.000 1.049 232 K CA 1.510 57.529 56.287 -0.446 0.000 0.931 232 K CB -0.233 31.798 32.500 -0.780 0.000 0.714 232 K HN 0.197 nan 8.250 nan 0.000 0.440 233 I N 0.302 120.693 120.570 -0.297 0.000 2.226 233 I HA -0.293 3.877 4.170 0.000 0.000 0.245 233 I C 2.521 178.544 176.117 -0.156 0.000 1.100 233 I CA 1.377 62.501 61.300 -0.295 0.000 1.374 233 I CB -0.356 37.298 38.000 -0.576 0.000 1.057 233 I HN 0.246 nan 8.210 nan 0.000 0.413 234 H N 1.481 120.447 119.070 -0.174 0.000 2.290 234 H HA -0.183 4.373 4.556 0.000 0.000 0.298 234 H C 2.080 177.374 175.328 -0.058 0.000 1.087 234 H CA 1.982 57.987 56.048 -0.071 0.000 1.291 234 H CB -0.378 29.424 29.762 0.067 0.000 1.369 234 H HN 0.184 nan 8.280 nan 0.000 0.492 235 L N -0.242 120.791 121.223 -0.318 0.000 2.083 235 L HA -0.149 4.191 4.340 0.000 0.000 0.209 235 L C 2.581 179.343 176.870 -0.181 0.000 1.083 235 L CA 1.382 56.062 54.840 -0.266 0.000 0.752 235 L CB -0.346 41.692 42.059 -0.035 0.000 0.899 235 L HN 0.371 nan 8.230 nan 0.000 0.433 236 I N -0.854 119.635 120.570 -0.134 0.000 2.353 236 I HA -0.201 3.969 4.170 0.000 0.000 0.248 236 I C 2.521 178.373 176.117 -0.441 0.000 1.119 236 I CA 1.442 62.630 61.300 -0.187 0.000 1.417 236 I CB -0.308 37.616 38.000 -0.127 0.000 1.078 236 I HN 0.312 nan 8.210 nan 0.000 0.421 237 S N -0.626 114.830 115.700 -0.406 0.000 2.524 237 S HA -0.015 4.455 4.470 0.000 0.000 0.216 237 S C 1.469 175.945 174.600 -0.206 0.000 0.987 237 S CA 0.533 58.482 58.200 -0.419 0.000 0.909 237 S CB -0.461 62.629 63.200 -0.182 0.000 0.781 237 S HN 0.490 nan 8.310 nan 0.000 0.521 238 T N -0.780 113.646 114.554 -0.214 0.000 3.266 238 T HA 0.332 4.682 4.350 0.000 0.000 0.278 238 T C -0.013 174.632 174.700 -0.091 0.000 1.010 238 T CA -0.568 61.451 62.100 -0.135 0.000 0.909 238 T CB -0.267 68.503 68.868 -0.164 0.000 1.122 238 T HN 0.321 nan 8.240 nan 0.000 0.536 239 Q N 2.630 122.393 119.800 -0.061 0.000 2.262 239 Q HA 0.208 4.548 4.340 0.000 0.000 0.272 239 Q C 0.593 176.611 176.000 0.031 0.000 1.076 239 Q CA 0.146 55.944 55.803 -0.008 0.000 0.905 239 Q CB 0.568 29.328 28.738 0.036 0.000 1.182 239 Q HN 0.786 nan 8.270 nan 0.000 0.390 240 S N 1.802 117.513 115.700 0.019 0.000 3.228 240 S HA -0.269 4.201 4.470 0.000 0.000 0.352 240 S C 0.440 175.065 174.600 0.041 0.000 0.856 240 S CA 0.158 58.375 58.200 0.028 0.000 1.263 240 S CB -1.688 61.528 63.200 0.027 0.000 0.842 240 S HN 1.261 nan 8.310 nan 0.000 0.446 241 A N -0.991 121.856 122.820 0.046 0.000 2.183 241 A HA -0.050 4.270 4.320 0.000 0.000 0.278 241 A C 0.079 177.708 177.584 0.074 0.000 1.404 241 A CA 1.022 53.094 52.037 0.058 0.000 0.737 241 A CB -2.018 17.009 19.000 0.045 0.000 1.172 241 A HN 1.409 nan 8.150 nan 0.000 0.338 242 I N 2.450 123.087 120.570 0.111 0.000 2.476 242 I HA 0.386 4.556 4.170 0.000 0.000 0.281 242 I C -2.229 173.993 176.117 0.174 0.000 1.040 242 I CA -1.882 59.490 61.300 0.120 0.000 1.094 242 I CB 1.886 39.961 38.000 0.125 0.000 1.219 242 I HN 0.192 nan 8.210 nan 0.000 0.450 243 P HA -0.017 nan 4.420 nan 0.000 0.260 243 P C -1.220 176.174 177.300 0.157 0.000 1.172 243 P CA 0.432 63.634 63.100 0.169 0.000 0.760 243 P CB 0.094 31.910 31.700 0.194 0.000 0.773 244 Y N 1.675 122.036 120.300 0.103 0.000 2.420 244 Y HA 0.586 5.136 4.550 0.000 0.000 0.334 244 Y C 0.555 176.516 175.900 0.102 0.000 1.094 244 Y CA -0.450 57.730 58.100 0.135 0.000 1.126 244 Y CB 1.620 40.200 38.460 0.200 0.000 1.217 244 Y HN 0.388 nan 8.280 nan 0.000 0.462 245 A N 3.161 126.083 122.820 0.169 0.000 2.337 245 A HA 0.719 5.039 4.320 0.000 0.000 0.331 245 A C -1.912 175.792 177.584 0.200 0.000 1.137 245 A CA -0.672 51.438 52.037 0.122 0.000 0.807 245 A CB 1.159 20.240 19.000 0.135 0.000 1.250 245 A HN 0.656 nan 8.150 nan 0.000 0.468 246 L N 1.040 122.342 121.223 0.132 0.000 2.329 246 L HA 0.779 5.119 4.340 0.000 0.000 0.279 246 L C -0.076 176.874 176.870 0.133 0.000 1.014 246 L CA -0.350 54.495 54.840 0.009 0.000 0.814 246 L CB 1.521 43.398 42.059 -0.303 0.000 1.257 246 L HN 0.762 nan 8.230 nan 0.000 0.424 247 R N 3.726 124.282 120.500 0.094 0.000 2.480 247 R HA 0.715 5.055 4.340 0.000 0.000 0.306 247 R C -1.821 174.355 176.300 -0.207 0.000 0.958 247 R CA -0.674 55.385 56.100 -0.068 0.000 0.861 247 R CB 1.747 31.890 30.300 -0.262 0.000 1.171 247 R HN 0.594 nan 8.270 nan 0.000 0.445 248 V N 4.754 124.527 119.914 -0.236 0.000 2.370 248 V HA 0.271 4.391 4.120 0.000 0.000 0.279 248 V C -0.413 175.413 176.094 -0.447 0.000 1.029 248 V CA -0.393 61.690 62.300 -0.362 0.000 0.870 248 V CB 1.440 32.951 31.823 -0.519 0.000 0.984 248 V HN 0.802 nan 8.190 nan 0.000 0.451 249 E N 5.579 125.528 120.200 -0.418 0.000 2.176 249 E HA 0.551 4.901 4.350 0.000 0.000 0.267 249 E C -1.466 174.905 176.600 -0.382 0.000 0.893 249 E CA -0.867 55.289 56.400 -0.407 0.000 0.761 249 E CB 2.284 31.771 29.700 -0.355 0.000 1.133 249 E HN 0.265 nan 8.360 nan 0.000 0.409 250 L N 1.925 122.891 121.223 -0.429 0.000 2.333 250 L HA 0.496 4.836 4.340 0.000 0.000 0.269 250 L C -0.140 176.621 176.870 -0.182 0.000 1.010 250 L CA -0.646 54.007 54.840 -0.312 0.000 0.818 250 L CB 1.397 43.227 42.059 -0.382 0.000 1.306 250 L HN 0.643 nan 8.230 nan 0.000 0.430 251 E N 0.670 120.862 120.200 -0.013 0.000 2.275 251 E HA 0.379 4.729 4.350 0.000 0.000 0.270 251 E C -1.384 175.296 176.600 0.133 0.000 0.882 251 E CA -0.600 55.830 56.400 0.050 0.000 0.758 251 E CB 2.063 31.716 29.700 -0.079 0.000 1.195 251 E HN 0.708 nan 8.360 nan 0.000 0.419 252 D N 1.855 122.398 120.400 0.238 0.000 2.511 252 D HA 0.080 4.720 4.640 0.000 0.000 0.276 252 D C 0.199 176.513 176.300 0.023 0.000 1.220 252 D CA -0.399 53.730 54.000 0.214 0.000 1.077 252 D CB 0.209 41.089 40.800 0.134 0.000 1.126 252 D HN 0.533 nan 8.370 nan 0.000 0.583 253 W N -1.024 120.402 121.300 0.210 0.000 3.405 253 W HA 0.273 4.933 4.660 0.000 0.000 0.300 253 W C 0.767 177.349 176.519 0.105 0.000 1.286 253 W CA -0.354 57.074 57.345 0.138 0.000 1.762 253 W CB -0.099 29.433 29.460 0.120 0.000 1.087 253 W HN 0.221 nan 8.180 nan 0.000 0.703 254 N N -0.545 118.280 118.700 0.209 0.000 2.194 254 N HA 0.132 4.872 4.740 0.000 0.000 0.231 254 N C 1.346 176.907 175.510 0.084 0.000 1.247 254 N CA 0.826 53.958 53.050 0.137 0.000 0.884 254 N CB 1.183 39.731 38.487 0.102 0.000 1.146 254 N HN 0.159 nan 8.380 nan 0.000 0.516 255 G N 1.386 110.222 108.800 0.061 0.000 2.199 255 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 255 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 255 G C 0.160 175.094 174.900 0.057 0.000 0.982 255 G CA -0.190 44.934 45.100 0.039 0.000 0.632 255 G HN 0.310 nan 8.290 nan 0.000 0.529 256 R N 1.148 121.710 120.500 0.103 0.000 2.410 256 R HA 0.575 4.915 4.340 0.000 0.000 0.288 256 R C 0.592 177.025 176.300 0.222 0.000 1.051 256 R CA 0.445 56.643 56.100 0.163 0.000 1.021 256 R CB 1.009 31.443 30.300 0.223 0.000 1.032 256 R HN 0.386 nan 8.270 nan 0.000 0.481 257 T N -1.384 113.236 114.554 0.110 0.000 2.932 257 T HA 0.680 5.030 4.350 0.000 0.000 0.289 257 T C -0.245 174.307 174.700 -0.246 0.000 1.039 257 T CA -0.773 61.295 62.100 -0.053 0.000 1.024 257 T CB 1.795 70.599 68.868 -0.106 0.000 1.090 257 T HN 0.642 nan 8.240 nan 0.000 0.496 258 S N 0.396 115.754 115.700 -0.569 0.000 2.596 258 S HA 0.865 5.335 4.470 0.000 0.000 0.270 258 S C -0.581 173.650 174.600 -0.615 0.000 1.155 258 S CA -0.561 57.209 58.200 -0.717 0.000 0.827 258 S CB 1.484 63.864 63.200 -1.367 0.000 1.130 258 S HN 1.501 nan 8.310 nan 0.000 0.467 259 T N -2.124 112.142 114.554 -0.480 0.000 2.841 259 T HA 0.905 5.255 4.350 0.000 0.000 0.296 259 T C -0.834 173.681 174.700 -0.309 0.000 1.166 259 T CA -0.652 61.203 62.100 -0.407 0.000 1.007 259 T CB 1.361 70.046 68.868 -0.305 0.000 1.253 259 T HN 1.937 nan 8.240 nan 0.000 0.511 260 A N 1.193 123.857 122.820 -0.259 0.000 2.427 260 A HA 0.719 5.039 4.320 0.000 0.000 0.298 260 A C -1.682 175.812 177.584 -0.150 0.000 1.036 260 A CA -0.738 51.255 52.037 -0.072 0.000 0.701 260 A CB 1.448 20.498 19.000 0.083 0.000 1.250 260 A HN 0.774 nan 8.150 nan 0.000 0.412 261 D N 0.321 120.525 120.400 -0.325 0.000 2.342 261 D HA 0.655 5.295 4.640 0.000 0.000 0.243 261 D C -1.495 174.525 176.300 -0.467 0.000 1.019 261 D CA 0.408 54.247 54.000 -0.269 0.000 0.864 261 D CB 1.287 41.973 40.800 -0.191 0.000 1.315 261 D HN 0.395 nan 8.370 nan 0.000 0.468 262 Y N 0.173 120.433 120.300 -0.066 0.000 2.406 262 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 262 Y C 0.186 175.974 175.900 -0.186 0.000 0.975 262 Y CA -1.146 56.883 58.100 -0.119 0.000 1.056 262 Y CB 1.930 40.311 38.460 -0.132 0.000 1.210 262 Y HN 0.377 nan 8.280 nan 0.000 0.448 263 A N 3.106 125.758 122.820 -0.280 0.000 2.327 263 A HA 0.612 4.932 4.320 0.000 0.000 0.283 263 A C 0.108 177.466 177.584 -0.377 0.000 1.127 263 A CA -0.547 51.063 52.037 -0.711 0.000 0.810 263 A CB 0.130 18.275 19.000 -1.426 0.000 1.066 263 A HN 0.961 nan 8.150 nan 0.000 0.492 264 M N 0.663 120.045 119.600 -0.362 0.000 2.353 264 M HA -0.164 4.316 4.480 0.000 0.000 0.202 264 M C -0.333 176.031 176.300 0.106 0.000 0.434 264 M CA 0.448 55.697 55.300 -0.085 0.000 0.477 264 M CB -1.905 30.645 32.600 -0.084 0.000 1.592 264 M HN 0.712 nan 8.290 nan 0.000 0.895 265 F N 1.458 121.436 119.950 0.047 0.000 2.538 265 F HA 0.453 4.980 4.527 0.000 0.000 0.371 265 F C 0.544 176.388 175.800 0.074 0.000 1.087 265 F CA 0.597 58.660 58.000 0.106 0.000 1.250 265 F CB 0.366 39.459 39.000 0.155 0.000 1.110 265 F HN 0.186 nan 8.300 nan 0.000 0.570 266 K N 4.300 124.267 120.400 -0.722 0.000 2.527 266 K HA 0.628 4.949 4.320 0.000 0.000 0.260 266 K C -1.768 174.350 176.600 -0.803 0.000 0.937 266 K CA -1.012 54.905 56.287 -0.616 0.000 0.826 266 K CB 2.621 34.985 32.500 -0.227 0.000 1.359 266 K HN 0.375 nan 8.250 nan 0.000 0.434 267 V N 1.792 121.409 119.914 -0.495 0.000 2.487 267 V HA 0.436 4.556 4.120 0.000 0.000 0.298 267 V C 0.425 176.588 176.094 0.116 0.000 1.028 267 V CA -0.719 61.467 62.300 -0.190 0.000 0.860 267 V CB 1.638 33.409 31.823 -0.087 0.000 0.991 267 V HN 0.936 nan 8.190 nan 0.000 0.427 268 G N 6.113 114.959 108.800 0.076 0.000 2.699 268 G HA2 0.380 4.340 3.960 0.000 0.000 0.246 268 G HA3 0.380 4.340 3.960 0.000 0.000 0.246 268 G C -2.377 172.354 174.900 -0.282 0.000 1.219 268 G CA -0.693 44.408 45.100 0.002 0.000 0.866 268 G HN 0.546 nan 8.290 nan 0.000 0.572 269 P HA 0.106 nan 4.420 nan 0.000 0.274 269 P C 0.484 177.353 177.300 -0.718 0.000 1.246 269 P CA -0.246 62.376 63.100 -0.797 0.000 0.795 269 P CB 1.542 32.996 31.700 -0.409 0.000 1.006 270 E N 1.205 120.918 120.200 -0.812 0.000 2.130 270 E HA -0.245 4.105 4.350 0.000 0.000 0.196 270 E C 1.953 178.339 176.600 -0.358 0.000 0.998 270 E CA 1.750 57.667 56.400 -0.805 0.000 0.806 270 E CB -0.520 29.004 29.700 -0.293 0.000 0.738 270 E HN 0.492 nan 8.360 nan 0.000 0.459 271 A N 1.044 123.723 122.820 -0.235 0.000 1.883 271 A HA -0.221 4.099 4.320 0.000 0.000 0.217 271 A C 1.895 179.396 177.584 -0.138 0.000 1.186 271 A CA 1.897 53.846 52.037 -0.146 0.000 0.624 271 A CB -0.527 18.413 19.000 -0.100 0.000 0.822 271 A HN 0.315 nan 8.150 nan 0.000 0.444 272 D N -0.940 119.371 120.400 -0.150 0.000 2.344 272 D HA 0.154 4.794 4.640 0.000 0.000 0.242 272 D C 0.286 176.540 176.300 -0.076 0.000 1.159 272 D CA 0.061 54.004 54.000 -0.095 0.000 0.859 272 D CB -0.195 40.562 40.800 -0.072 0.000 0.925 272 D HN 0.155 nan 8.370 nan 0.000 0.510 273 K N -0.915 119.413 120.400 -0.119 0.000 1.792 273 K HA -0.294 4.026 4.320 0.000 0.000 0.412 273 K C -0.495 176.122 176.600 0.028 0.000 1.788 273 K CA 0.898 57.209 56.287 0.039 0.000 0.707 273 K CB -1.549 31.044 32.500 0.154 0.000 1.113 273 K HN 0.253 nan 8.250 nan 0.000 0.728 274 Y N 0.991 121.504 120.300 0.355 0.000 2.470 274 Y HA 0.302 4.852 4.550 0.000 0.000 0.352 274 Y C 0.603 176.718 175.900 0.358 0.000 0.967 274 Y CA -0.426 57.812 58.100 0.230 0.000 1.121 274 Y CB 0.809 39.344 38.460 0.124 0.000 1.149 274 Y HN 0.285 nan 8.280 nan 0.000 0.641 275 R N 1.629 122.305 120.500 0.294 0.000 2.523 275 R HA 0.037 4.377 4.340 0.000 0.000 0.281 275 R C -0.421 175.888 176.300 0.015 0.000 0.969 275 R CA -0.028 56.185 56.100 0.188 0.000 1.093 275 R CB 0.276 30.609 30.300 0.054 0.000 0.917 275 R HN 0.504 nan 8.270 nan 0.000 0.408 276 L N 4.056 125.142 121.223 -0.228 0.000 2.326 276 L HA 0.353 4.693 4.340 0.000 0.000 0.278 276 L C -0.380 176.279 176.870 -0.351 0.000 1.092 276 L CA 0.449 54.933 54.840 -0.593 0.000 0.810 276 L CB 1.697 43.051 42.059 -1.174 0.000 1.153 276 L HN 0.771 nan 8.230 nan 0.000 0.439 277 T N 3.285 117.638 114.554 -0.334 0.000 2.916 277 T HA 0.709 5.059 4.350 0.000 0.000 0.298 277 T C -1.090 173.554 174.700 -0.094 0.000 1.031 277 T CA -0.392 61.578 62.100 -0.217 0.000 0.993 277 T CB 1.080 69.849 68.868 -0.164 0.000 1.045 277 T HN 0.711 nan 8.240 nan 0.000 0.454 278 Y N 0.896 121.164 120.300 -0.055 0.000 2.597 278 Y HA 0.835 5.385 4.550 0.000 0.000 0.340 278 Y C 0.567 176.504 175.900 0.061 0.000 1.097 278 Y CA -0.935 57.186 58.100 0.034 0.000 1.037 278 Y CB 0.971 39.534 38.460 0.172 0.000 1.305 278 Y HN 0.658 nan 8.280 nan 0.000 0.463 279 A N 1.275 124.215 122.820 0.200 0.000 1.901 279 A HA 0.373 4.693 4.320 0.000 0.000 0.210 279 A C -0.396 177.421 177.584 0.388 0.000 1.208 279 A CA 1.467 53.606 52.037 0.169 0.000 0.644 279 A CB -0.329 18.745 19.000 0.123 0.000 0.863 279 A HN 1.038 nan 8.150 nan 0.000 0.454 280 Y N -4.779 115.798 120.300 0.462 0.000 2.592 280 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 280 Y C -0.901 175.271 175.900 0.452 0.000 1.136 280 Y CA -2.564 55.816 58.100 0.466 0.000 1.042 280 Y CB 0.133 38.745 38.460 0.254 0.000 1.325 280 Y HN 0.111 nan 8.280 nan 0.000 0.457 281 F N 2.988 123.201 119.950 0.438 0.000 2.504 281 F HA 0.574 5.101 4.527 0.000 0.000 0.369 281 F C 0.545 176.411 175.800 0.111 0.000 1.082 281 F CA -0.232 57.776 58.000 0.014 0.000 1.216 281 F CB 1.219 40.248 39.000 0.048 0.000 1.108 281 F HN 0.795 nan 8.300 nan 0.000 0.554 282 A N 4.630 127.062 122.820 -0.647 0.000 2.423 282 A HA 0.632 4.952 4.320 0.000 0.000 0.246 282 A C 0.777 177.976 177.584 -0.642 0.000 1.278 282 A CA 0.373 52.190 52.037 -0.366 0.000 0.903 282 A CB -1.079 17.855 19.000 -0.111 0.000 0.997 282 A HN 1.722 nan 8.150 nan 0.000 0.510 283 G N -2.409 105.540 108.800 -1.418 0.000 2.392 283 G HA2 0.564 4.524 3.960 0.000 0.000 0.677 283 G HA3 0.564 4.524 3.960 0.000 0.000 0.677 283 G C -0.010 174.582 174.900 -0.514 0.000 1.334 283 G CA -0.177 44.444 45.100 -0.799 0.000 0.961 283 G HN 2.294 nan 8.290 nan 0.000 0.616 284 G N -0.284 108.438 108.800 -0.130 0.000 2.435 284 G HA2 0.532 4.492 3.960 0.000 0.000 0.603 284 G HA3 0.532 4.492 3.960 0.000 0.000 0.603 284 G C 0.205 175.137 174.900 0.054 0.000 1.496 284 G CA 0.620 45.697 45.100 -0.038 0.000 0.896 284 G HN 1.822 nan 8.290 nan 0.000 0.657 285 D N 0.160 120.532 120.400 -0.046 0.000 2.310 285 D HA 0.108 4.748 4.640 0.000 0.000 0.212 285 D C 2.160 178.404 176.300 -0.092 0.000 0.965 285 D CA 1.503 55.482 54.000 -0.035 0.000 0.879 285 D CB -0.228 40.538 40.800 -0.056 0.000 0.921 285 D HN 0.955 nan 8.370 nan 0.000 0.510 286 A N 0.340 123.034 122.820 -0.211 0.000 2.066 286 A HA 0.430 4.750 4.320 0.000 0.000 0.218 286 A C 1.439 179.157 177.584 0.222 0.000 1.157 286 A CA 1.047 52.915 52.037 -0.282 0.000 0.670 286 A CB -0.732 17.937 19.000 -0.551 0.000 0.804 286 A HN 0.689 nan 8.150 nan 0.000 0.453 287 G N -1.009 107.937 108.800 0.243 0.000 2.707 287 G HA2 -0.009 3.951 3.960 0.000 0.000 0.686 287 G HA3 -0.009 3.951 3.960 0.000 0.000 0.686 287 G C -0.773 174.114 174.900 -0.023 0.000 1.315 287 G CA -0.058 45.133 45.100 0.151 0.000 0.832 287 G HN 0.418 nan 8.290 nan 0.000 0.573 288 D N 0.613 120.711 120.400 -0.503 0.000 2.564 288 D HA 0.606 5.246 4.640 0.000 0.000 0.226 288 D C 1.352 177.470 176.300 -0.302 0.000 1.149 288 D CA 0.692 54.242 54.000 -0.750 0.000 0.994 288 D CB 0.325 40.388 40.800 -1.228 0.000 1.029 288 D HN 0.929 nan 8.370 nan 0.000 0.517 289 A N 2.678 125.193 122.820 -0.509 0.000 2.119 289 A HA -0.056 4.264 4.320 0.000 0.000 0.217 289 A C 1.434 178.981 177.584 -0.061 0.000 1.153 289 A CA 0.407 52.077 52.037 -0.611 0.000 0.692 289 A CB -0.517 17.620 19.000 -1.438 0.000 0.799 289 A HN 0.471 nan 8.150 nan 0.000 0.458 290 F N 0.177 120.105 119.950 -0.037 0.000 2.604 290 F HA -0.032 4.495 4.527 0.000 0.000 0.298 290 F C 1.705 177.696 175.800 0.319 0.000 1.131 290 F CA 0.789 58.925 58.000 0.227 0.000 1.457 290 F CB -0.691 38.359 39.000 0.084 0.000 1.095 290 F HN 0.319 nan 8.300 nan 0.000 0.574 291 D N -0.520 120.115 120.400 0.392 0.000 2.347 291 D HA 0.233 4.874 4.640 0.000 0.000 0.213 291 D C 1.016 177.446 176.300 0.217 0.000 0.985 291 D CA 1.125 55.301 54.000 0.294 0.000 0.879 291 D CB 0.194 41.108 40.800 0.191 0.000 0.919 291 D HN 0.273 nan 8.370 nan 0.000 0.526 292 G N -0.742 108.194 108.800 0.226 0.000 2.663 292 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 292 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 292 G C -1.091 173.919 174.900 0.184 0.000 1.246 292 G CA -0.497 44.722 45.100 0.198 0.000 0.795 292 G HN 0.178 nan 8.290 nan 0.000 0.627 293 F N 0.978 120.897 119.950 -0.051 0.000 2.581 293 F HA 0.571 5.098 4.527 0.000 0.000 0.311 293 F C -0.671 174.975 175.800 -0.256 0.000 1.113 293 F CA -1.081 56.752 58.000 -0.278 0.000 0.935 293 F CB 2.214 40.842 39.000 -0.620 0.000 1.232 293 F HN 0.479 nan 8.300 nan 0.000 0.445 294 D N 5.576 125.416 120.400 -0.932 0.000 2.441 294 D HA 0.116 4.756 4.640 0.000 0.000 0.221 294 D C 0.756 176.614 176.300 -0.736 0.000 1.156 294 D CA 0.110 53.775 54.000 -0.558 0.000 0.896 294 D CB 0.379 40.987 40.800 -0.321 0.000 1.028 294 D HN 0.502 nan 8.370 nan 0.000 0.509 295 F N 1.157 120.987 119.950 -0.198 0.000 2.451 295 F HA 0.026 4.553 4.527 0.000 0.000 0.299 295 F C 2.308 178.106 175.800 -0.003 0.000 1.101 295 F CA 0.937 58.961 58.000 0.039 0.000 1.436 295 F CB 0.101 39.171 39.000 0.118 0.000 1.074 295 F HN 0.631 nan 8.300 nan 0.000 0.553 296 G N -0.272 108.581 108.800 0.089 0.000 2.179 296 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 296 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 296 G C 0.858 175.814 174.900 0.094 0.000 0.977 296 G CA 0.593 45.732 45.100 0.064 0.000 0.641 296 G HN 0.321 nan 8.290 nan 0.000 0.533 297 D N 0.233 120.708 120.400 0.124 0.000 2.123 297 D HA 0.138 4.778 4.640 0.000 0.000 0.200 297 D C 0.846 177.189 176.300 0.073 0.000 0.976 297 D CA 1.483 55.539 54.000 0.093 0.000 0.831 297 D CB 0.305 41.152 40.800 0.078 0.000 0.974 297 D HN 0.551 nan 8.370 nan 0.000 0.469 298 D N -2.227 118.219 120.400 0.077 0.000 2.736 298 D HA 0.087 4.727 4.640 0.000 0.000 0.223 298 D C -2.244 174.095 176.300 0.064 0.000 1.231 298 D CA -1.552 52.490 54.000 0.071 0.000 0.818 298 D CB 2.588 43.440 40.800 0.087 0.000 1.587 298 D HN -0.288 nan 8.370 nan 0.000 0.463 299 P HA -0.080 nan 4.420 nan 0.000 0.225 299 P C 1.079 178.399 177.300 0.033 0.000 1.148 299 P CA 0.844 63.960 63.100 0.028 0.000 0.779 299 P CB 0.048 31.758 31.700 0.017 0.000 0.780 300 S N -1.827 113.911 115.700 0.063 0.000 2.562 300 S HA -0.042 4.428 4.470 0.000 0.000 0.221 300 S C 1.398 176.026 174.600 0.047 0.000 0.975 300 S CA 0.210 58.430 58.200 0.034 0.000 0.918 300 S CB -0.827 62.423 63.200 0.084 0.000 0.772 300 S HN 0.018 nan 8.310 nan 0.000 0.531 301 D N 2.743 123.210 120.400 0.112 0.000 2.116 301 D HA -0.172 4.468 4.640 0.000 0.000 0.193 301 D C 1.724 178.119 176.300 0.158 0.000 0.998 301 D CA 1.477 55.580 54.000 0.171 0.000 0.836 301 D CB -0.319 40.627 40.800 0.243 0.000 0.951 301 D HN 0.538 nan 8.370 nan 0.000 0.449 302 K N -0.160 120.292 120.400 0.086 0.000 2.032 302 K HA -0.173 4.147 4.320 0.000 0.000 0.209 302 K C 2.070 178.726 176.600 0.093 0.000 1.048 302 K CA 1.129 57.460 56.287 0.074 0.000 0.927 302 K CB -0.290 32.221 32.500 0.019 0.000 0.712 302 K HN 0.196 nan 8.250 nan 0.000 0.441 303 F N -0.361 119.528 119.950 -0.101 0.000 2.558 303 F HA 0.078 4.605 4.527 0.000 0.000 0.298 303 F C 0.843 176.563 175.800 -0.133 0.000 1.119 303 F CA 0.391 58.293 58.000 -0.163 0.000 1.451 303 F CB 0.101 38.944 39.000 -0.260 0.000 1.091 303 F HN -0.078 nan 8.300 nan 0.000 0.563 304 F N 0.928 120.658 119.950 -0.366 0.000 2.765 304 F HA 0.187 4.714 4.527 0.000 0.000 0.302 304 F C 1.651 177.288 175.800 -0.272 0.000 1.111 304 F CA 0.512 58.230 58.000 -0.470 0.000 1.359 304 F CB -0.759 38.019 39.000 -0.369 0.000 1.097 304 F HN 0.152 nan 8.300 nan 0.000 0.577 305 T N -3.875 110.694 114.554 0.025 0.000 3.231 305 T HA 0.220 4.570 4.350 0.000 0.000 0.292 305 T C 0.467 175.149 174.700 -0.031 0.000 1.001 305 T CA -0.105 62.012 62.100 0.029 0.000 0.920 305 T CB -0.512 68.512 68.868 0.259 0.000 1.140 305 T HN 0.032 nan 8.240 nan 0.000 0.525 306 S N 0.367 116.038 115.700 -0.048 0.000 2.616 306 S HA 0.497 4.967 4.470 0.000 0.000 0.277 306 S C 0.176 174.696 174.600 -0.132 0.000 1.234 306 S CA -0.436 57.782 58.200 0.031 0.000 1.028 306 S CB 1.112 64.379 63.200 0.111 0.000 0.988 306 S HN 0.410 nan 8.310 nan 0.000 0.522 307 H N -0.157 118.979 119.070 0.110 0.000 3.058 307 H HA 0.391 4.947 4.556 0.000 0.000 0.258 307 H C 0.131 175.376 175.328 -0.139 0.000 1.015 307 H CA -0.294 55.725 56.048 -0.048 0.000 1.210 307 H CB 0.092 29.709 29.762 -0.242 0.000 1.481 307 H HN 0.524 nan 8.280 nan 0.000 0.492 308 N N 1.151 119.867 118.700 0.028 0.000 2.411 308 N HA 0.043 4.783 4.740 0.000 0.000 0.261 308 N C 1.149 176.574 175.510 -0.142 0.000 1.248 308 N CA 1.440 54.382 53.050 -0.179 0.000 0.885 308 N CB 0.459 38.696 38.487 -0.417 0.000 1.062 308 N HN 0.705 nan 8.380 nan 0.000 0.471 309 G N 2.632 111.337 108.800 -0.158 0.000 2.179 309 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 309 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 309 G C 0.259 175.144 174.900 -0.025 0.000 0.977 309 G CA 0.073 45.121 45.100 -0.087 0.000 0.641 309 G HN 0.497 nan 8.290 nan 0.000 0.533 310 M N 0.721 120.313 119.600 -0.014 0.000 2.242 310 M HA 0.329 4.809 4.480 0.000 0.000 0.344 310 M C 0.989 177.402 176.300 0.188 0.000 1.140 310 M CA 0.025 55.373 55.300 0.080 0.000 1.160 310 M CB 0.523 33.193 32.600 0.116 0.000 1.491 310 M HN 0.334 nan 8.290 nan 0.000 0.459 311 Q N 0.434 120.359 119.800 0.208 0.000 2.317 311 Q HA 0.337 4.677 4.340 0.000 0.000 0.229 311 Q C -0.984 175.258 176.000 0.402 0.000 0.984 311 Q CA -0.329 55.654 55.803 0.299 0.000 0.911 311 Q CB 0.915 29.765 28.738 0.186 0.000 1.217 311 Q HN 0.490 nan 8.270 nan 0.000 0.501 312 F N 0.336 120.474 119.950 0.314 0.000 2.399 312 F HA 0.232 4.759 4.527 0.000 0.000 0.342 312 F C -0.272 175.662 175.800 0.224 0.000 1.106 312 F CA 0.253 58.295 58.000 0.071 0.000 1.196 312 F CB 1.064 40.013 39.000 -0.084 0.000 1.163 312 F HN 0.274 nan 8.300 nan 0.000 0.547 313 S N 2.194 117.772 115.700 -0.203 0.000 2.548 313 S HA 0.703 5.173 4.470 0.000 0.000 0.286 313 S C -0.677 173.897 174.600 -0.043 0.000 1.098 313 S CA -0.652 57.553 58.200 0.008 0.000 0.930 313 S CB 1.865 65.046 63.200 -0.033 0.000 1.070 313 S HN 0.793 nan 8.310 nan 0.000 0.480 314 T N -0.838 113.818 114.554 0.170 0.000 2.865 314 T HA 0.464 4.814 4.350 0.000 0.000 0.294 314 T C 1.162 175.914 174.700 0.088 0.000 1.119 314 T CA -1.026 61.160 62.100 0.143 0.000 1.007 314 T CB 0.759 69.769 68.868 0.237 0.000 1.225 314 T HN 0.807 nan 8.240 nan 0.000 0.515 315 W N 1.820 123.200 121.300 0.133 0.000 2.331 315 W HA -0.104 4.556 4.660 0.000 0.000 0.291 315 W C 0.324 176.892 176.519 0.082 0.000 1.214 315 W CA 1.915 59.316 57.345 0.094 0.000 1.228 315 W CB -1.038 28.471 29.460 0.083 0.000 1.135 315 W HN 0.765 nan 8.180 nan 0.000 0.537 316 D N -0.398 119.547 120.400 -0.759 0.000 2.342 316 D HA 0.045 4.685 4.640 0.000 0.000 0.221 316 D C -0.481 175.614 176.300 -0.342 0.000 1.101 316 D CA -0.139 53.452 54.000 -0.682 0.000 0.837 316 D CB -0.989 39.117 40.800 -1.157 0.000 0.938 316 D HN 0.315 nan 8.370 nan 0.000 0.508 317 N N 0.470 119.042 118.700 -0.213 0.000 2.839 317 N HA 0.017 4.757 4.740 0.000 0.000 0.230 317 N C -1.874 173.559 175.510 -0.129 0.000 1.388 317 N CA -0.351 52.541 53.050 -0.262 0.000 0.747 317 N CB 0.689 38.844 38.487 -0.552 0.000 1.411 317 N HN -0.122 nan 8.380 nan 0.000 0.556 318 D N 1.338 121.678 120.400 -0.100 0.000 2.339 318 D HA 0.185 4.825 4.640 0.000 0.000 0.241 318 D C -0.447 175.821 176.300 -0.055 0.000 1.183 318 D CA 0.161 54.136 54.000 -0.040 0.000 0.859 318 D CB 0.543 41.328 40.800 -0.026 0.000 1.067 318 D HN 0.543 nan 8.370 nan 0.000 0.484 319 N N 2.616 121.307 118.700 -0.014 0.000 2.365 319 N HA 0.109 4.849 4.740 0.000 0.000 0.257 319 N C -0.914 174.614 175.510 0.029 0.000 1.287 319 N CA -0.616 52.433 53.050 -0.002 0.000 0.882 319 N CB 0.619 39.122 38.487 0.026 0.000 1.250 319 N HN 0.436 nan 8.380 nan 0.000 0.507 320 D N -0.565 119.854 120.400 0.032 0.000 2.466 320 D HA 0.184 4.824 4.640 0.000 0.000 0.262 320 D C 0.551 176.877 176.300 0.043 0.000 1.177 320 D CA -0.460 53.570 54.000 0.050 0.000 1.035 320 D CB 0.858 41.701 40.800 0.073 0.000 1.105 320 D HN -0.305 nan 8.370 nan 0.000 0.551 321 K N -0.531 119.891 120.400 0.036 0.000 2.500 321 K HA 0.198 4.518 4.320 0.000 0.000 0.206 321 K C -0.715 175.896 176.600 0.019 0.000 1.034 321 K CA -0.408 55.893 56.287 0.024 0.000 1.179 321 K CB -0.696 31.812 32.500 0.012 0.000 0.884 321 K HN 0.360 nan 8.250 nan 0.000 0.493 322 F N 2.041 121.894 119.950 -0.163 0.000 2.538 322 F HA 0.204 4.731 4.527 0.000 0.000 0.325 322 F C 1.181 176.900 175.800 -0.135 0.000 1.066 322 F CA -1.727 56.147 58.000 -0.209 0.000 0.946 322 F CB 1.555 40.428 39.000 -0.211 0.000 1.199 322 F HN 0.000 nan 8.300 nan 0.000 0.473 323 E N 1.765 121.677 120.200 -0.480 0.000 2.299 323 E HA 0.159 4.509 4.350 0.000 0.000 0.193 323 E C 0.956 177.062 176.600 -0.823 0.000 0.998 323 E CA 0.556 56.647 56.400 -0.516 0.000 0.851 323 E CB -0.229 29.280 29.700 -0.318 0.000 0.795 323 E HN 0.640 nan 8.360 nan 0.000 0.492 324 G N 1.142 108.826 108.800 -1.861 0.000 2.641 324 G HA2 0.215 4.175 3.960 0.000 0.000 0.239 324 G HA3 0.215 4.175 3.960 0.000 0.000 0.239 324 G C -0.781 173.809 174.900 -0.517 0.000 1.402 324 G CA -0.724 43.688 45.100 -1.146 0.000 1.046 324 G HN 0.214 nan 8.290 nan 0.000 0.565 325 N N -1.246 117.386 118.700 -0.113 0.000 2.626 325 N HA 0.232 4.972 4.740 0.000 0.000 0.242 325 N C 1.041 176.664 175.510 0.189 0.000 1.005 325 N CA -0.734 52.354 53.050 0.063 0.000 0.905 325 N CB 0.711 39.238 38.487 0.067 0.000 1.128 325 N HN 0.311 nan 8.380 nan 0.000 0.512 326 c N 2.022 120.768 118.600 0.243 0.000 2.398 326 c HA -0.189 4.381 4.570 0.000 0.000 0.276 326 c C 2.763 176.936 174.090 0.139 0.000 1.222 326 c CA 1.377 57.802 56.329 0.160 0.000 1.746 326 c CB -1.267 41.304 42.510 0.101 0.000 2.039 326 c HN 0.904 nan 8.230 nan 0.000 0.470 327 A N 0.082 122.989 122.820 0.145 0.000 1.908 327 A HA -0.261 4.059 4.320 0.000 0.000 0.218 327 A C 2.084 179.801 177.584 0.221 0.000 1.181 327 A CA 2.111 54.249 52.037 0.168 0.000 0.627 327 A CB -0.694 18.392 19.000 0.142 0.000 0.818 327 A HN 0.739 nan 8.150 nan 0.000 0.445 328 E N -0.429 119.912 120.200 0.235 0.000 2.072 328 E HA -0.231 4.119 4.350 0.000 0.000 0.191 328 E C 2.161 178.856 176.600 0.157 0.000 0.985 328 E CA 1.363 57.899 56.400 0.227 0.000 0.801 328 E CB -0.138 29.696 29.700 0.223 0.000 0.750 328 E HN 0.777 nan 8.360 nan 0.000 0.452 329 Q N -0.063 119.833 119.800 0.160 0.000 2.083 329 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 329 Q C 1.264 177.366 176.000 0.170 0.000 0.969 329 Q CA 1.342 57.246 55.803 0.168 0.000 0.838 329 Q CB 0.173 29.025 28.738 0.190 0.000 0.900 329 Q HN 0.251 nan 8.270 nan 0.000 0.436 330 D N -0.771 119.722 120.400 0.156 0.000 2.340 330 D HA 0.081 4.721 4.640 0.000 0.000 0.220 330 D C 0.590 177.009 176.300 0.197 0.000 1.039 330 D CA 0.767 54.872 54.000 0.175 0.000 0.866 330 D CB 0.352 41.215 40.800 0.105 0.000 0.913 330 D HN 0.380 nan 8.370 nan 0.000 0.523 331 G N 0.970 109.873 108.800 0.173 0.000 2.246 331 G HA2 -0.231 3.729 3.960 0.000 0.000 0.273 331 G HA3 -0.231 3.729 3.960 0.000 0.000 0.273 331 G C 0.404 175.419 174.900 0.191 0.000 1.055 331 G CA 0.773 45.964 45.100 0.153 0.000 0.851 331 G HN 0.535 nan 8.290 nan 0.000 0.500 332 S N -1.898 113.938 115.700 0.226 0.000 2.880 332 S HA 0.909 5.379 4.470 0.000 0.000 0.308 332 S C -0.055 174.626 174.600 0.135 0.000 1.195 332 S CA -0.056 58.276 58.200 0.220 0.000 0.866 332 S CB 1.837 65.087 63.200 0.084 0.000 1.254 332 S HN 1.767 nan 8.310 nan 0.000 0.571 333 G N -0.006 108.704 108.800 -0.150 0.000 2.626 333 G HA2 0.598 4.558 3.960 0.000 0.000 0.304 333 G HA3 0.598 4.558 3.960 0.000 0.000 0.304 333 G C -1.490 172.859 174.900 -0.918 0.000 1.385 333 G CA -0.622 43.985 45.100 -0.821 0.000 0.957 333 G HN 0.619 nan 8.290 nan 0.000 0.504 334 W N 2.903 123.301 121.300 -1.503 0.000 2.937 334 W HA 0.340 5.000 4.660 0.000 0.000 0.360 334 W C -1.206 174.639 176.519 -1.123 0.000 1.215 334 W CA -1.250 55.368 57.345 -1.210 0.000 1.183 334 W CB 1.365 30.645 29.460 -0.300 0.000 1.458 334 W HN 0.422 nan 8.180 nan 0.000 0.574 335 W N 4.863 125.608 121.300 -0.926 0.000 1.606 335 W HA 0.176 4.836 4.660 0.000 0.000 0.455 335 W C 0.055 176.560 176.519 -0.024 0.000 0.711 335 W CA -0.138 56.950 57.345 -0.428 0.000 1.876 335 W CB -0.407 28.773 29.460 -0.466 0.000 1.776 335 W HN -0.113 nan 8.180 nan 0.000 0.229 336 M N 1.207 120.915 119.600 0.179 0.000 2.241 336 M HA 0.021 4.501 4.480 0.000 0.000 0.335 336 M C 0.965 177.328 176.300 0.104 0.000 1.122 336 M CA 0.537 55.975 55.300 0.230 0.000 1.164 336 M CB 0.861 33.553 32.600 0.154 0.000 1.459 336 M HN 0.212 nan 8.290 nan 0.000 0.461 337 N N 1.602 120.315 118.700 0.022 0.000 2.683 337 N HA 0.245 4.986 4.740 0.000 0.000 0.135 337 N C -0.825 174.618 175.510 -0.112 0.000 1.546 337 N CA 0.196 53.213 53.050 -0.055 0.000 1.140 337 N CB 0.844 39.252 38.487 -0.132 0.000 1.077 337 N HN 0.594 nan 8.380 nan 0.000 0.390 338 K N 0.399 120.674 120.400 -0.208 0.000 3.157 338 K HA 0.425 4.745 4.320 0.000 0.000 0.173 338 K C -0.785 175.530 176.600 -0.476 0.000 1.127 338 K CA -0.275 55.755 56.287 -0.428 0.000 0.849 338 K CB -0.298 31.770 32.500 -0.719 0.000 1.038 338 K HN 0.369 nan 8.250 nan 0.000 0.603 339 c N 0.071 118.403 118.600 -0.447 0.000 2.341 339 c HA 0.340 4.910 4.570 0.000 0.000 0.372 339 c C 0.183 174.248 174.090 -0.043 0.000 1.430 339 c CA 0.071 56.234 56.329 -0.276 0.000 2.316 339 c CB -0.201 42.102 42.510 -0.345 0.000 2.416 339 c HN 0.900 nan 8.230 nan 0.000 0.583 340 H N -2.644 116.380 119.070 -0.075 0.000 3.014 340 H HA 0.688 5.244 4.556 0.000 0.000 0.337 340 H C -0.263 175.226 175.328 0.268 0.000 1.320 340 H CA 0.016 56.179 56.048 0.192 0.000 1.128 340 H CB 0.953 30.935 29.762 0.367 0.000 1.862 340 H HN -0.053 nan 8.280 nan 0.000 0.536 341 A N 1.093 124.347 122.820 0.723 0.000 2.141 341 A HA 0.552 4.872 4.320 0.000 0.000 0.201 341 A C 0.977 178.767 177.584 0.343 0.000 1.344 341 A CA 0.464 52.845 52.037 0.573 0.000 0.971 341 A CB -0.036 19.218 19.000 0.423 0.000 1.035 341 A HN 0.984 nan 8.150 nan 0.000 0.480 342 G N -0.872 108.170 108.800 0.404 0.000 2.470 342 G HA2 0.524 4.484 3.960 0.000 0.000 0.320 342 G HA3 0.524 4.484 3.960 0.000 0.000 0.320 342 G C -1.000 174.027 174.900 0.212 0.000 1.245 342 G CA -0.132 45.091 45.100 0.205 0.000 0.935 342 G HN 0.325 nan 8.290 nan 0.000 0.476 343 H N 3.855 122.801 119.070 -0.208 0.000 2.643 343 H HA 0.122 4.678 4.556 0.000 0.000 0.229 343 H C 0.322 175.126 175.328 -0.874 0.000 1.410 343 H CA -0.376 55.081 56.048 -0.985 0.000 1.458 343 H CB 0.661 29.834 29.762 -0.981 0.000 1.792 343 H HN 0.391 nan 8.280 nan 0.000 0.563 344 L N 0.811 121.393 121.223 -1.070 0.000 2.552 344 L HA 0.014 4.355 4.340 0.000 0.000 0.227 344 L C 0.971 177.491 176.870 -0.585 0.000 1.146 344 L CA 0.341 54.864 54.840 -0.530 0.000 0.858 344 L CB -0.169 41.830 42.059 -0.100 0.000 0.969 344 L HN 0.304 nan 8.230 nan 0.000 0.451 345 N N 0.582 118.798 118.700 -0.806 0.000 2.235 345 N HA 0.108 4.848 4.740 0.000 0.000 0.209 345 N C 0.953 176.127 175.510 -0.560 0.000 1.122 345 N CA 0.162 52.912 53.050 -0.500 0.000 0.845 345 N CB 0.401 38.896 38.487 0.013 0.000 1.004 345 N HN 0.213 nan 8.380 nan 0.000 0.499 346 G N -0.083 108.219 108.800 -0.829 0.000 2.583 346 G HA2 0.208 4.168 3.960 0.000 0.000 0.275 346 G HA3 0.208 4.168 3.960 0.000 0.000 0.275 346 G C -0.001 174.767 174.900 -0.219 0.000 1.342 346 G CA -0.337 44.464 45.100 -0.498 0.000 1.030 346 G HN 0.010 nan 8.290 nan 0.000 0.520 347 V N 0.047 119.882 119.914 -0.132 0.000 2.555 347 V HA 0.108 4.228 4.120 0.000 0.000 0.286 347 V C -0.286 175.598 176.094 -0.350 0.000 1.044 347 V CA -0.292 61.873 62.300 -0.226 0.000 1.026 347 V CB 0.876 32.511 31.823 -0.314 0.000 0.981 347 V HN 0.496 nan 8.190 nan 0.000 0.480 348 Y N 5.662 125.729 120.300 -0.388 0.000 2.365 348 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 348 Y C -0.635 175.016 175.900 -0.415 0.000 1.016 348 Y CA -0.384 57.553 58.100 -0.272 0.000 1.196 348 Y CB 0.467 38.856 38.460 -0.119 0.000 1.167 348 Y HN 0.562 nan 8.280 nan 0.000 0.509 349 Y N 4.112 124.199 120.300 -0.355 0.000 2.341 349 Y HA 0.290 4.840 4.550 0.000 0.000 0.338 349 Y C -0.091 175.601 175.900 -0.347 0.000 0.965 349 Y CA -1.163 56.781 58.100 -0.260 0.000 1.108 349 Y CB 1.182 39.439 38.460 -0.338 0.000 1.180 349 Y HN 0.454 nan 8.280 nan 0.000 0.458 350 Q N 1.344 121.097 119.800 -0.078 0.000 2.330 350 Q HA 0.234 4.574 4.340 0.000 0.000 0.279 350 Q C 1.206 176.650 176.000 -0.927 0.000 1.024 350 Q CA 1.072 56.664 55.803 -0.351 0.000 0.900 350 Q CB 0.654 29.324 28.738 -0.112 0.000 1.221 350 Q HN 1.008 nan 8.270 nan 0.000 0.396 351 G N 1.783 109.365 108.800 -2.029 0.000 2.189 351 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 351 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 351 G C 0.934 174.927 174.900 -1.511 0.000 0.975 351 G CA 0.726 44.887 45.100 -1.565 0.000 0.644 351 G HN 1.403 nan 8.290 nan 0.000 0.537 352 G N -1.516 106.367 108.800 -1.530 0.000 4.655 352 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 352 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 352 G C 0.706 175.235 174.900 -0.620 0.000 1.403 352 G CA 0.996 45.472 45.100 -1.040 0.000 0.931 352 G HN 1.745 nan 8.290 nan 0.000 0.654 353 T N 2.361 116.658 114.554 -0.428 0.000 2.870 353 T HA 0.551 4.901 4.350 0.000 0.000 0.300 353 T C -0.163 174.470 174.700 -0.112 0.000 0.989 353 T CA 1.123 63.130 62.100 -0.155 0.000 1.139 353 T CB 0.597 69.421 68.868 -0.073 0.000 0.920 353 T HN 1.118 nan 8.240 nan 0.000 0.537 354 Y N -0.051 120.082 120.300 -0.278 0.000 2.689 354 Y HA 0.774 5.324 4.550 0.000 0.000 0.333 354 Y C -0.468 175.272 175.900 -0.266 0.000 1.190 354 Y CA -1.545 56.320 58.100 -0.392 0.000 1.063 354 Y CB 0.865 38.726 38.460 -0.998 0.000 1.294 354 Y HN 0.645 nan 8.280 nan 0.000 0.466 355 S N -0.140 115.289 115.700 -0.452 0.000 2.685 355 S HA 0.359 4.829 4.470 0.000 0.000 0.282 355 S C 0.306 174.656 174.600 -0.417 0.000 1.159 355 S CA -0.555 57.199 58.200 -0.743 0.000 0.833 355 S CB 2.111 64.987 63.200 -0.540 0.000 1.151 355 S HN 1.036 nan 8.310 nan 0.000 0.485 356 K N 0.330 120.383 120.400 -0.579 0.000 2.044 356 K HA -0.135 4.185 4.320 0.000 0.000 0.210 356 K C 2.109 178.675 176.600 -0.056 0.000 1.049 356 K CA 1.725 57.913 56.287 -0.164 0.000 0.927 356 K CB -0.958 31.392 32.500 -0.251 0.000 0.713 356 K HN 0.735 nan 8.250 nan 0.000 0.443 357 A N 0.636 123.387 122.820 -0.116 0.000 1.978 357 A HA -0.127 4.193 4.320 0.000 0.000 0.220 357 A C 2.045 179.639 177.584 0.017 0.000 1.170 357 A CA 2.018 54.025 52.037 -0.050 0.000 0.636 357 A CB -0.494 18.462 19.000 -0.072 0.000 0.810 357 A HN 0.424 nan 8.150 nan 0.000 0.448 358 S N -0.331 115.398 115.700 0.049 0.000 2.474 358 S HA -0.032 4.438 4.470 0.000 0.000 0.235 358 S C 1.229 175.953 174.600 0.207 0.000 0.997 358 S CA 1.012 59.295 58.200 0.139 0.000 0.949 358 S CB -0.621 62.698 63.200 0.198 0.000 0.766 358 S HN 0.858 nan 8.310 nan 0.000 0.517 359 T N 0.399 115.079 114.554 0.210 0.000 2.882 359 T HA 0.356 4.706 4.350 0.000 0.000 0.287 359 T C -2.219 172.565 174.700 0.140 0.000 0.992 359 T CA -1.896 60.346 62.100 0.237 0.000 1.076 359 T CB 1.380 70.435 68.868 0.311 0.000 0.961 359 T HN -0.122 nan 8.240 nan 0.000 0.490 360 P HA 0.102 nan 4.420 nan 0.000 0.229 360 P C 0.216 177.559 177.300 0.071 0.000 1.160 360 P CA 0.583 63.733 63.100 0.084 0.000 0.777 360 P CB -0.050 31.696 31.700 0.077 0.000 0.814 361 N N -2.675 116.079 118.700 0.090 0.000 2.118 361 N HA 0.302 5.042 4.740 0.000 0.000 0.226 361 N C 1.033 176.483 175.510 -0.100 0.000 1.305 361 N CA 0.392 53.475 53.050 0.055 0.000 0.890 361 N CB 0.006 38.599 38.487 0.177 0.000 1.118 361 N HN 0.026 nan 8.380 nan 0.000 0.511 362 G N -0.490 108.277 108.800 -0.054 0.000 2.157 362 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 362 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 362 G C -0.707 174.084 174.900 -0.182 0.000 0.979 362 G CA 0.107 45.118 45.100 -0.148 0.000 0.650 362 G HN 0.313 nan 8.290 nan 0.000 0.529 363 Y N 1.227 121.621 120.300 0.157 0.000 2.487 363 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 363 Y C 0.513 176.499 175.900 0.143 0.000 1.076 363 Y CA -1.258 56.899 58.100 0.095 0.000 1.115 363 Y CB 0.943 39.393 38.460 -0.017 0.000 1.235 363 Y HN 0.231 nan 8.280 nan 0.000 0.468 364 D N 0.749 121.214 120.400 0.108 0.000 2.363 364 D HA -0.035 4.605 4.640 0.000 0.000 0.263 364 D C -0.148 176.267 176.300 0.192 0.000 1.258 364 D CA -0.074 53.923 54.000 -0.005 0.000 0.907 364 D CB 0.120 40.513 40.800 -0.678 0.000 1.107 364 D HN 0.926 nan 8.370 nan 0.000 0.495 365 N N 1.328 120.229 118.700 0.335 0.000 2.170 365 N HA 0.153 4.893 4.740 0.000 0.000 0.222 365 N C 0.859 176.533 175.510 0.273 0.000 1.218 365 N CA -0.885 52.330 53.050 0.275 0.000 0.889 365 N CB 0.673 39.316 38.487 0.260 0.000 1.083 365 N HN 0.346 nan 8.380 nan 0.000 0.520 366 G N 0.999 109.928 108.800 0.214 0.000 2.516 366 G HA2 0.352 4.312 3.960 0.000 0.000 0.276 366 G HA3 0.352 4.312 3.960 0.000 0.000 0.276 366 G C -0.082 174.873 174.900 0.091 0.000 1.390 366 G CA -0.769 44.374 45.100 0.073 0.000 1.050 366 G HN 0.213 nan 8.290 nan 0.000 0.519 367 I N 1.538 122.112 120.570 0.007 0.000 2.227 367 I HA 0.194 4.364 4.170 0.000 0.000 0.297 367 I C 0.328 176.514 176.117 0.115 0.000 1.173 367 I CA 0.146 61.424 61.300 -0.036 0.000 1.356 367 I CB -0.605 37.335 38.000 -0.099 0.000 1.485 367 I HN 0.279 nan 8.210 nan 0.000 0.604 368 I N 1.977 122.651 120.570 0.175 0.000 2.822 368 I HA 0.558 4.728 4.170 0.000 0.000 0.312 368 I C -0.902 175.456 176.117 0.401 0.000 1.011 368 I CA -0.561 60.910 61.300 0.286 0.000 1.105 368 I CB 2.572 40.733 38.000 0.270 0.000 1.291 368 I HN 0.532 nan 8.210 nan 0.000 0.474 369 W N 4.551 125.946 121.300 0.159 0.000 2.362 369 W HA 0.445 5.105 4.660 0.000 0.000 0.286 369 W C 0.031 176.583 176.519 0.056 0.000 1.036 369 W CA -0.424 57.001 57.345 0.133 0.000 1.236 369 W CB 1.934 31.487 29.460 0.156 0.000 1.142 369 W HN 0.897 nan 8.180 nan 0.000 0.317 370 A N 1.712 124.409 122.820 -0.205 0.000 2.024 370 A HA -0.236 4.084 4.320 0.000 0.000 0.220 370 A C 1.923 179.027 177.584 -0.801 0.000 1.164 370 A CA 2.703 54.409 52.037 -0.553 0.000 0.643 370 A CB -0.649 17.802 19.000 -0.914 0.000 0.806 370 A HN 0.549 nan 8.150 nan 0.000 0.451 371 T N -5.863 108.367 114.554 -0.539 0.000 3.072 371 T HA -0.102 4.248 4.350 0.000 0.000 0.266 371 T C 1.321 176.086 174.700 0.110 0.000 1.127 371 T CA 1.105 63.064 62.100 -0.235 0.000 1.107 371 T CB -0.187 68.630 68.868 -0.085 0.000 0.910 371 T HN 0.629 nan 8.240 nan 0.000 0.513 372 W N 1.542 122.853 121.300 0.018 0.000 2.850 372 W HA 0.455 5.115 4.660 0.000 0.000 0.260 372 W C 0.054 176.576 176.519 0.005 0.000 1.129 372 W CA 0.009 57.409 57.345 0.091 0.000 1.587 372 W CB 0.671 30.261 29.460 0.218 0.000 1.041 372 W HN -0.151 nan 8.180 nan 0.000 0.614 373 K N -0.251 120.157 120.400 0.013 0.000 2.466 373 K HA 0.254 4.575 4.320 0.000 0.000 0.260 373 K C -0.275 176.300 176.600 -0.041 0.000 1.011 373 K CA -0.648 55.549 56.287 -0.151 0.000 0.871 373 K CB 0.944 33.326 32.500 -0.198 0.000 1.404 373 K HN -0.251 nan 8.250 nan 0.000 0.450 374 T N -0.048 114.504 114.554 -0.003 0.000 2.791 374 T HA -0.016 4.334 4.350 0.000 0.000 0.323 374 T C 1.415 176.175 174.700 0.100 0.000 1.082 374 T CA 0.283 62.424 62.100 0.070 0.000 1.084 374 T CB 0.431 69.375 68.868 0.127 0.000 0.992 374 T HN 0.656 nan 8.240 nan 0.000 0.547 375 R N 1.270 121.804 120.500 0.057 0.000 2.285 375 R HA -0.026 4.314 4.340 0.000 0.000 0.213 375 R C 1.097 177.227 176.300 -0.284 0.000 1.068 375 R CA 0.879 56.914 56.100 -0.108 0.000 1.004 375 R CB -0.042 30.076 30.300 -0.304 0.000 0.873 375 R HN 0.652 nan 8.270 nan 0.000 0.467 376 W N 0.390 121.665 121.300 -0.043 0.000 3.194 376 W HA 0.214 4.874 4.660 0.000 0.000 0.408 376 W C -0.774 175.627 176.519 -0.196 0.000 1.072 376 W CA -0.800 56.287 57.345 -0.430 0.000 1.953 376 W CB -0.081 29.089 29.460 -0.483 0.000 1.091 376 W HN -0.004 nan 8.180 nan 0.000 0.699 377 Y N 0.867 121.260 120.300 0.155 0.000 2.326 377 Y HA 0.370 4.920 4.550 0.000 0.000 0.331 377 Y C -0.202 175.866 175.900 0.280 0.000 0.962 377 Y CA -0.531 57.682 58.100 0.188 0.000 1.167 377 Y CB 1.242 39.748 38.460 0.076 0.000 1.148 377 Y HN -0.276 nan 8.280 nan 0.000 0.463 378 S N 7.212 122.860 115.700 -0.086 0.000 2.451 378 S HA 0.537 5.007 4.470 0.000 0.000 0.301 378 S C -0.352 174.270 174.600 0.036 0.000 1.116 378 S CA -0.945 57.278 58.200 0.037 0.000 1.093 378 S CB 0.230 63.449 63.200 0.032 0.000 1.017 378 S HN 0.651 nan 8.310 nan 0.000 0.482 379 M N 4.129 123.820 119.600 0.153 0.000 2.250 379 M HA 0.183 4.663 4.480 0.000 0.000 0.325 379 M C 1.424 177.737 176.300 0.022 0.000 1.084 379 M CA 0.332 55.741 55.300 0.181 0.000 1.161 379 M CB 0.132 32.815 32.600 0.138 0.000 1.481 379 M HN 0.820 nan 8.290 nan 0.000 0.449 380 K N 1.355 121.586 120.400 -0.283 0.000 2.166 380 K HA 0.044 4.364 4.320 0.000 0.000 0.201 380 K C -0.171 176.267 176.600 -0.270 0.000 1.052 380 K CA 1.089 56.900 56.287 -0.793 0.000 0.969 380 K CB 0.600 32.118 32.500 -1.636 0.000 0.761 380 K HN 0.555 nan 8.250 nan 0.000 0.459 381 K N 0.010 120.302 120.400 -0.180 0.000 2.502 381 K HA 0.310 4.630 4.320 0.000 0.000 0.257 381 K C -1.323 175.213 176.600 -0.106 0.000 0.938 381 K CA -0.744 55.477 56.287 -0.110 0.000 0.819 381 K CB 2.378 34.795 32.500 -0.138 0.000 1.333 381 K HN -0.183 nan 8.250 nan 0.000 0.434 382 T N 0.372 114.853 114.554 -0.122 0.000 2.900 382 T HA 0.537 4.887 4.350 0.000 0.000 0.303 382 T C -1.553 173.028 174.700 -0.198 0.000 1.142 382 T CA -0.581 61.423 62.100 -0.160 0.000 1.007 382 T CB 1.996 70.784 68.868 -0.134 0.000 1.156 382 T HN 0.671 nan 8.240 nan 0.000 0.490 383 T N 2.022 116.433 114.554 -0.238 0.000 3.193 383 T HA 0.646 4.996 4.350 0.000 0.000 0.332 383 T C -1.683 172.829 174.700 -0.313 0.000 1.208 383 T CA -0.660 61.278 62.100 -0.270 0.000 1.080 383 T CB 0.792 69.510 68.868 -0.249 0.000 1.180 383 T HN 0.495 nan 8.240 nan 0.000 0.469 384 M N 5.299 124.662 119.600 -0.395 0.000 2.134 384 M HA 0.536 5.016 4.480 0.000 0.000 0.310 384 M C -0.569 175.310 176.300 -0.702 0.000 0.966 384 M CA -0.757 54.210 55.300 -0.555 0.000 0.922 384 M CB 2.052 34.237 32.600 -0.691 0.000 1.537 384 M HN 0.695 nan 8.290 nan 0.000 0.424 385 K N 3.994 124.151 120.400 -0.406 0.000 2.508 385 K HA 0.883 5.203 4.320 0.000 0.000 0.260 385 K C -1.557 175.184 176.600 0.236 0.000 0.949 385 K CA -0.876 55.359 56.287 -0.087 0.000 0.834 385 K CB 2.576 35.057 32.500 -0.032 0.000 1.365 385 K HN 0.812 nan 8.250 nan 0.000 0.437 386 I N -1.018 119.814 120.570 0.437 0.000 2.892 386 I HA 0.741 4.911 4.170 0.000 0.000 0.306 386 I C -1.073 175.282 176.117 0.397 0.000 1.078 386 I CA -1.288 60.295 61.300 0.470 0.000 1.032 386 I CB 2.115 40.389 38.000 0.456 0.000 1.229 386 I HN 0.812 nan 8.210 nan 0.000 0.435 387 I N 3.136 123.779 120.570 0.122 0.000 2.842 387 I HA 0.462 4.632 4.170 0.000 0.000 0.297 387 I C -2.727 172.972 176.117 -0.697 0.000 1.380 387 I CA -2.085 58.979 61.300 -0.392 0.000 1.018 387 I CB 3.222 40.637 38.000 -0.976 0.000 1.311 387 I HN 0.424 nan 8.210 nan 0.000 0.439 388 P HA -0.012 nan 4.420 nan 0.000 0.262 388 P C 0.283 177.386 177.300 -0.328 0.000 1.182 388 P CA 0.179 62.805 63.100 -0.789 0.000 0.761 388 P CB 0.192 31.567 31.700 -0.542 0.000 0.795 389 F N 4.828 124.579 119.950 -0.331 0.000 2.202 389 F HA -0.220 4.307 4.527 0.000 0.000 0.301 389 F C 1.879 177.583 175.800 -0.159 0.000 1.082 389 F CA 1.626 59.514 58.000 -0.187 0.000 1.313 389 F CB -0.860 38.087 39.000 -0.088 0.000 1.024 389 F HN 0.405 nan 8.300 nan 0.000 0.495 390 N N -0.087 118.486 118.700 -0.212 0.000 2.519 390 N HA -0.174 4.566 4.740 0.000 0.000 0.186 390 N C 1.371 176.716 175.510 -0.275 0.000 1.062 390 N CA 0.240 53.121 53.050 -0.281 0.000 0.910 390 N CB -0.095 38.289 38.487 -0.171 0.000 0.958 390 N HN 0.178 nan 8.380 nan 0.000 0.445 391 R N 0.527 120.864 120.500 -0.271 0.000 2.562 391 R HA 0.295 4.635 4.340 0.000 0.000 0.217 391 R C 1.262 177.420 176.300 -0.238 0.000 1.234 391 R CA -0.787 55.156 56.100 -0.262 0.000 1.027 391 R CB -0.727 29.369 30.300 -0.340 0.000 1.525 391 R HN 0.072 nan 8.270 nan 0.000 0.527 392 L N 0.701 121.801 121.223 -0.205 0.000 2.071 392 L HA -0.107 4.233 4.340 0.000 0.000 0.178 392 L C -0.127 176.724 176.870 -0.031 0.000 0.737 392 L CA 2.021 56.807 54.840 -0.090 0.000 1.673 392 L CB -0.936 41.137 42.059 0.024 0.000 1.497 392 L HN 0.872 nan 8.230 nan 0.000 0.514 393 T N 2.133 116.771 114.554 0.141 0.000 3.433 393 T HA -0.143 4.207 4.350 0.000 0.000 0.412 393 T C 0.367 175.169 174.700 0.171 0.000 0.768 393 T CA 0.553 62.801 62.100 0.247 0.000 2.077 393 T CB -1.708 67.337 68.868 0.294 0.000 1.700 393 T HN 0.669 nan 8.240 nan 0.000 0.666 394 I N -3.515 117.108 120.570 0.088 0.000 5.935 394 I HA -0.218 3.952 4.170 0.000 0.000 0.128 394 I C 1.141 177.257 176.117 -0.001 0.000 1.817 394 I CA 1.210 62.542 61.300 0.054 0.000 2.060 394 I CB -2.678 35.371 38.000 0.082 0.000 3.409 394 I HN 0.792 nan 8.210 nan 0.000 0.176 395 G N 0.658 109.403 108.800 -0.091 0.000 2.528 395 G HA2 0.496 4.456 3.960 0.000 0.000 0.289 395 G HA3 0.496 4.456 3.960 0.000 0.000 0.289 395 G C 0.714 175.463 174.900 -0.251 0.000 1.192 395 G CA 0.061 44.979 45.100 -0.304 0.000 0.921 395 G HN 0.395 nan 8.290 nan 0.000 0.512 396 E N -0.197 119.811 120.200 -0.321 0.000 2.332 396 E HA 0.510 4.860 4.350 0.000 0.000 0.257 396 E C 1.077 177.577 176.600 -0.166 0.000 0.786 396 E CA 0.598 56.871 56.400 -0.211 0.000 1.380 396 E CB -0.169 29.401 29.700 -0.217 0.000 1.300 396 E HN 0.870 nan 8.360 nan 0.000 0.536 397 G N 0.000 108.703 108.800 -0.161 0.000 5.446 397 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 397 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 397 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 397 G HN 0.000 nan 8.290 nan 0.000 0.925