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 3e4c_1_B DATA FIRST_RESID 128 DATA SEQUENCE GSEGNVKLCS LEEAQRIWKQ KSAEIYPIMD KSSRTRLALI ICNEEFDSIP DATA SEQUENCE RRTGAEVDIT GMTMLLQNLG YSVDVKKNLT ASDMTTELEA FAHRPEHKTS DATA SEQUENCE DSTFLVFMSH GIREGICGKK HSEQVPDILQ LNAIFNMLNT KNCPSLKDKP DATA SEQUENCE KVIIIQAARG DSPGVVWFKD SXXXXXXXXL PTTEEFEDDA IKKAHIEKDF DATA SEQUENCE IAFCSSTPDN VSWRHPTMGS VFIGRLIEHM QEYACSCDVE EIFRKVRFSF DATA SEQUENCE EQPDGRAQMP TTERVTLTRC FYLFPGH 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 4.114 3.960 0.257 0.000 0.244 128 G C 0.000 174.888 174.900 -0.021 0.000 0.946 128 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 129 S N -0.962 114.725 115.700 -0.021 0.000 2.515 129 S HA 0.023 4.647 4.470 0.257 0.000 0.231 129 S C 1.340 175.932 174.600 -0.014 0.000 0.987 129 S CA 1.952 60.142 58.200 -0.017 0.000 0.936 129 S CB 0.014 63.204 63.200 -0.017 0.000 0.766 129 S HN 0.530 nan 8.310 nan 0.000 0.528 130 E N 1.074 121.263 120.200 -0.018 0.000 2.290 130 E HA 0.426 4.930 4.350 0.257 0.000 0.197 130 E C 1.755 178.343 176.600 -0.020 0.000 0.948 130 E CA 0.415 56.806 56.400 -0.016 0.000 0.895 130 E CB -0.767 28.922 29.700 -0.018 0.000 0.865 130 E HN 0.416 nan 8.360 nan 0.000 0.486 131 G N 1.995 110.781 108.800 -0.023 0.000 3.099 131 G HA2 -0.464 3.650 3.960 0.257 0.000 0.331 131 G HA3 -0.464 3.650 3.960 0.257 0.000 0.331 131 G C 1.076 175.957 174.900 -0.031 0.000 1.216 131 G CA 0.761 45.846 45.100 -0.026 0.000 0.977 131 G HN 0.295 nan 8.290 nan 0.000 0.600 132 N N 0.874 119.554 118.700 -0.033 0.000 2.416 132 N HA 0.068 4.962 4.740 0.257 0.000 0.177 132 N C 0.907 176.389 175.510 -0.048 0.000 1.036 132 N CA 1.001 54.026 53.050 -0.042 0.000 0.901 132 N CB 0.426 38.888 38.487 -0.043 0.000 0.976 132 N HN 0.401 nan 8.380 nan 0.000 0.444 133 V N 2.716 122.606 119.914 -0.039 0.000 2.470 133 V HA 0.046 4.320 4.120 0.257 0.000 0.276 133 V C 0.729 176.801 176.094 -0.036 0.000 1.040 133 V CA -0.429 61.848 62.300 -0.038 0.000 1.008 133 V CB 0.741 32.550 31.823 -0.023 0.000 0.990 133 V HN 0.025 nan 8.190 nan 0.000 0.477 134 K N 4.160 124.531 120.400 -0.048 0.000 2.451 134 K HA 0.170 4.644 4.320 0.257 0.000 0.280 134 K C -0.524 176.069 176.600 -0.012 0.000 1.020 134 K CA -0.458 55.805 56.287 -0.041 0.000 1.008 134 K CB 0.411 32.872 32.500 -0.065 0.000 0.917 134 K HN 0.328 nan 8.250 nan 0.000 0.478 135 L N 3.217 124.437 121.223 -0.005 0.000 2.380 135 L HA 0.046 4.540 4.340 0.257 0.000 0.273 135 L C 0.243 177.145 176.870 0.054 0.000 1.138 135 L CA 0.112 54.961 54.840 0.016 0.000 0.832 135 L CB 0.721 42.774 42.059 -0.011 0.000 1.124 135 L HN 0.709 nan 8.230 nan 0.000 0.454 136 C N 3.302 122.672 119.300 0.116 0.000 2.593 136 C HA 0.499 5.113 4.460 0.257 0.000 0.409 136 C C 0.866 176.007 174.990 0.253 0.000 1.304 136 C CA -0.639 58.492 59.018 0.189 0.000 2.007 136 C CB -0.595 27.313 27.740 0.280 0.000 2.614 136 C HN 0.921 nan 8.230 nan 0.000 0.585 137 S N 5.397 121.220 115.700 0.205 0.000 2.617 137 S HA 0.321 4.945 4.470 0.257 0.000 0.283 137 S C 0.905 175.650 174.600 0.242 0.000 1.189 137 S CA -0.765 57.554 58.200 0.198 0.000 1.036 137 S CB 1.016 64.274 63.200 0.097 0.000 1.014 137 S HN 0.888 nan 8.310 nan 0.000 0.522 138 L N 0.981 122.347 121.223 0.238 0.000 2.137 138 L HA -0.198 4.296 4.340 0.257 0.000 0.213 138 L C 2.512 179.412 176.870 0.050 0.000 1.085 138 L CA 1.865 56.795 54.840 0.150 0.000 0.760 138 L CB -0.386 41.749 42.059 0.126 0.000 0.893 138 L HN 0.863 nan 8.230 nan 0.000 0.434 139 E N -0.782 119.453 120.200 0.059 0.000 2.051 139 E HA -0.185 4.319 4.350 0.257 0.000 0.189 139 E C 1.893 178.517 176.600 0.041 0.000 0.979 139 E CA 0.929 57.352 56.400 0.039 0.000 0.803 139 E CB -0.059 29.662 29.700 0.035 0.000 0.761 139 E HN 0.571 nan 8.360 nan 0.000 0.451 140 E N 1.526 121.760 120.200 0.057 0.000 2.000 140 E HA -0.224 4.280 4.350 0.257 0.000 0.199 140 E C 2.179 178.818 176.600 0.066 0.000 1.011 140 E CA 1.270 57.705 56.400 0.058 0.000 0.836 140 E CB -0.270 29.474 29.700 0.073 0.000 0.778 140 E HN 0.224 nan 8.360 nan 0.000 0.462 141 A N 1.214 124.089 122.820 0.091 0.000 1.915 141 A HA -0.314 4.160 4.320 0.257 0.000 0.220 141 A C 2.133 179.747 177.584 0.049 0.000 1.198 141 A CA 1.812 53.912 52.037 0.106 0.000 0.647 141 A CB -0.672 18.243 19.000 -0.143 0.000 0.825 141 A HN 0.203 nan 8.150 nan 0.000 0.456 142 Q N -1.027 118.769 119.800 -0.006 0.000 2.226 142 Q HA -0.158 4.336 4.340 0.257 0.000 0.204 142 Q C 2.172 178.218 176.000 0.078 0.000 0.975 142 Q CA 1.470 57.295 55.803 0.037 0.000 0.866 142 Q CB -0.319 28.429 28.738 0.016 0.000 0.915 142 Q HN 0.795 nan 8.270 nan 0.000 0.440 143 R N 0.281 120.813 120.500 0.053 0.000 2.061 143 R HA -0.103 4.391 4.340 0.257 0.000 0.230 143 R C 2.310 178.623 176.300 0.022 0.000 1.140 143 R CA 1.099 57.218 56.100 0.031 0.000 0.940 143 R CB -0.278 30.032 30.300 0.017 0.000 0.839 143 R HN 0.138 nan 8.270 nan 0.000 0.429 144 I N -0.383 120.191 120.570 0.005 0.000 2.091 144 I HA -0.346 3.978 4.170 0.257 0.000 0.239 144 I C 2.179 178.312 176.117 0.027 0.000 1.061 144 I CA 1.829 63.078 61.300 -0.085 0.000 1.317 144 I CB -0.447 37.388 38.000 -0.274 0.000 1.031 144 I HN 0.380 nan 8.210 nan 0.000 0.401 145 W N 1.809 123.081 121.300 -0.047 0.000 2.338 145 W HA -0.204 4.609 4.660 0.256 0.000 0.304 145 W C 2.594 179.086 176.519 -0.044 0.000 1.212 145 W CA 1.588 58.911 57.345 -0.036 0.000 1.264 145 W CB -0.204 29.204 29.460 -0.087 0.000 1.142 145 W HN -0.033 nan 8.180 nan 0.000 0.512 146 K N -0.542 119.900 120.400 0.071 0.000 2.097 146 K HA -0.208 4.266 4.320 0.257 0.000 0.206 146 K C 1.977 178.518 176.600 -0.099 0.000 1.049 146 K CA 1.545 57.812 56.287 -0.034 0.000 0.933 146 K CB -0.399 32.111 32.500 0.016 0.000 0.717 146 K HN 0.273 nan 8.250 nan 0.000 0.442 147 Q N 0.038 119.793 119.800 -0.074 0.000 2.224 147 Q HA -0.078 4.416 4.340 0.257 0.000 0.203 147 Q C 1.148 177.083 176.000 -0.108 0.000 0.970 147 Q CA 1.080 56.836 55.803 -0.077 0.000 0.865 147 Q CB 0.271 28.978 28.738 -0.052 0.000 0.922 147 Q HN 0.072 nan 8.270 nan 0.000 0.445 148 K N -0.855 119.446 120.400 -0.164 0.000 2.722 148 K HA 0.056 4.530 4.320 0.257 0.000 0.174 148 K C 0.982 177.424 176.600 -0.263 0.000 1.173 148 K CA 0.339 56.535 56.287 -0.153 0.000 1.143 148 K CB 0.485 32.955 32.500 -0.050 0.000 0.850 148 K HN 0.083 nan 8.250 nan 0.000 0.477 149 S N -0.182 115.197 115.700 -0.535 0.000 2.387 149 S HA -0.197 4.427 4.470 0.257 0.000 0.230 149 S C 1.972 176.264 174.600 -0.514 0.000 1.035 149 S CA 1.217 58.834 58.200 -0.972 0.000 1.014 149 S CB -0.265 61.892 63.200 -1.739 0.000 0.836 149 S HN 0.342 nan 8.310 nan 0.000 0.466 150 A N 1.330 123.941 122.820 -0.348 0.000 2.172 150 A HA 0.030 4.504 4.320 0.257 0.000 0.216 150 A C 1.596 179.089 177.584 -0.153 0.000 1.154 150 A CA 1.000 52.912 52.037 -0.207 0.000 0.701 150 A CB -0.252 18.652 19.000 -0.161 0.000 0.789 150 A HN 0.691 nan 8.150 nan 0.000 0.465 151 E N -0.976 119.136 120.200 -0.147 0.000 2.968 151 E HA 0.351 4.855 4.350 0.257 0.000 0.202 151 E C -1.058 175.491 176.600 -0.085 0.000 0.979 151 E CA -0.160 56.167 56.400 -0.121 0.000 1.192 151 E CB 0.563 30.209 29.700 -0.090 0.000 1.059 151 E HN 0.518 nan 8.360 nan 0.000 0.470 152 I N 0.905 121.455 120.570 -0.034 0.000 2.530 152 I HA 0.262 4.586 4.170 0.257 0.000 0.297 152 I C -0.529 175.672 176.117 0.139 0.000 1.011 152 I CA -1.170 60.219 61.300 0.149 0.000 1.107 152 I CB 1.225 39.451 38.000 0.377 0.000 1.285 152 I HN -0.024 nan 8.210 nan 0.000 0.436 153 Y N 6.410 126.879 120.300 0.281 0.000 2.569 153 Y HA 0.099 4.802 4.550 0.255 0.000 0.332 153 Y C -1.753 174.330 175.900 0.306 0.000 1.120 153 Y CA -1.616 56.611 58.100 0.211 0.000 1.416 153 Y CB -0.305 38.219 38.460 0.107 0.000 1.210 153 Y HN 0.275 nan 8.280 nan 0.000 0.528 154 P HA 0.123 nan 4.420 nan 0.000 0.271 154 P C -0.472 176.960 177.300 0.221 0.000 1.216 154 P CA -0.042 63.250 63.100 0.320 0.000 0.776 154 P CB 0.914 32.762 31.700 0.246 0.000 0.881 155 I N -0.837 119.799 120.570 0.110 0.000 2.607 155 I HA 0.527 4.851 4.170 0.257 0.000 0.305 155 I C 0.214 176.317 176.117 -0.023 0.000 0.995 155 I CA -1.490 59.856 61.300 0.077 0.000 1.148 155 I CB 1.323 39.387 38.000 0.108 0.000 1.323 155 I HN 0.110 nan 8.210 nan 0.000 0.461 156 M N 2.551 122.149 119.600 -0.004 0.000 2.288 156 M HA 0.219 4.853 4.480 0.257 0.000 0.334 156 M C -0.200 176.068 176.300 -0.054 0.000 1.150 156 M CA -0.332 54.950 55.300 -0.030 0.000 1.118 156 M CB 0.847 33.439 32.600 -0.014 0.000 1.501 156 M HN 0.702 nan 8.290 nan 0.000 0.462 157 D N 1.682 122.046 120.400 -0.061 0.000 2.583 157 D HA -0.096 4.698 4.640 0.257 0.000 0.232 157 D C 0.855 177.129 176.300 -0.044 0.000 1.128 157 D CA 0.865 54.828 54.000 -0.061 0.000 0.859 157 D CB 0.762 41.531 40.800 -0.052 0.000 1.169 157 D HN 0.534 nan 8.370 nan 0.000 0.481 158 K N 1.796 122.172 120.400 -0.040 0.000 2.057 158 K HA -0.171 4.303 4.320 0.257 0.000 0.207 158 K C 1.796 178.376 176.600 -0.034 0.000 1.049 158 K CA 1.429 57.696 56.287 -0.033 0.000 0.931 158 K CB -0.075 32.409 32.500 -0.027 0.000 0.714 158 K HN 0.551 nan 8.250 nan 0.000 0.440 159 S N -0.320 115.361 115.700 -0.033 0.000 2.428 159 S HA -0.077 4.547 4.470 0.257 0.000 0.230 159 S C 1.755 176.338 174.600 -0.028 0.000 1.014 159 S CA 1.239 59.421 58.200 -0.029 0.000 0.957 159 S CB 0.021 63.204 63.200 -0.028 0.000 0.784 159 S HN 0.382 nan 8.310 nan 0.000 0.499 160 S N 1.134 116.816 115.700 -0.029 0.000 2.520 160 S HA 0.230 4.854 4.470 0.257 0.000 0.219 160 S C 0.670 175.253 174.600 -0.027 0.000 1.028 160 S CA -0.821 57.363 58.200 -0.026 0.000 0.921 160 S CB -0.331 62.855 63.200 -0.024 0.000 0.844 160 S HN 0.739 nan 8.310 nan 0.000 0.495 161 R N 2.224 122.705 120.500 -0.032 0.000 2.594 161 R HA 0.438 4.932 4.340 0.257 0.000 0.272 161 R C -0.712 175.564 176.300 -0.041 0.000 1.074 161 R CA 0.208 56.287 56.100 -0.034 0.000 1.105 161 R CB -0.250 30.027 30.300 -0.039 0.000 1.008 161 R HN 0.129 nan 8.270 nan 0.000 0.472 162 T N 0.382 114.914 114.554 -0.037 0.000 3.150 162 T HA 0.348 4.852 4.350 0.257 0.000 0.383 162 T C -0.190 174.489 174.700 -0.034 0.000 1.313 162 T CA -1.004 61.072 62.100 -0.039 0.000 1.235 162 T CB 0.399 69.244 68.868 -0.037 0.000 1.088 162 T HN 0.559 nan 8.240 nan 0.000 0.556 163 R N 1.509 121.967 120.500 -0.069 0.000 2.441 163 R HA 0.626 5.120 4.340 0.257 0.000 0.284 163 R C -0.811 175.550 176.300 0.101 0.000 1.070 163 R CA -0.732 55.330 56.100 -0.063 0.000 1.047 163 R CB 0.731 30.747 30.300 -0.473 0.000 1.016 163 R HN 0.424 nan 8.270 nan 0.000 0.477 164 L N 1.738 123.140 121.223 0.298 0.000 2.386 164 L HA 0.659 5.153 4.340 0.257 0.000 0.271 164 L C -1.028 176.261 176.870 0.699 0.000 0.993 164 L CA -0.163 54.911 54.840 0.389 0.000 0.819 164 L CB 2.052 44.189 42.059 0.131 0.000 1.294 164 L HN 0.814 nan 8.230 nan 0.000 0.414 165 A N 3.540 126.704 122.820 0.574 0.000 2.469 165 A HA 0.873 5.347 4.320 0.257 0.000 0.299 165 A C -1.968 175.670 177.584 0.091 0.000 1.098 165 A CA -0.520 51.751 52.037 0.389 0.000 0.737 165 A CB 1.703 20.814 19.000 0.184 0.000 1.312 165 A HN 0.590 nan 8.150 nan 0.000 0.414 166 L N 1.331 122.373 121.223 -0.302 0.000 2.381 166 L HA 0.724 5.218 4.340 0.257 0.000 0.274 166 L C -1.334 175.301 176.870 -0.391 0.000 0.988 166 L CA -0.238 54.282 54.840 -0.534 0.000 0.824 166 L CB 1.350 42.685 42.059 -1.207 0.000 1.263 166 L HN 0.593 nan 8.230 nan 0.000 0.410 167 I N 6.087 126.485 120.570 -0.287 0.000 2.378 167 I HA 0.436 4.760 4.170 0.257 0.000 0.291 167 I C -0.641 175.303 176.117 -0.287 0.000 0.992 167 I CA -0.359 60.780 61.300 -0.267 0.000 1.154 167 I CB 1.596 39.506 38.000 -0.149 0.000 1.315 167 I HN 0.477 nan 8.210 nan 0.000 0.448 168 I N 6.227 126.573 120.570 -0.373 0.000 2.382 168 I HA 0.327 4.651 4.170 0.257 0.000 0.286 168 I C -0.773 175.270 176.117 -0.123 0.000 1.002 168 I CA -0.417 60.735 61.300 -0.248 0.000 1.135 168 I CB 1.771 39.605 38.000 -0.275 0.000 1.288 168 I HN 0.548 nan 8.210 nan 0.000 0.448 169 C N 6.271 125.523 119.300 -0.079 0.000 2.364 169 C HA 0.492 5.106 4.460 0.257 0.000 0.324 169 C C -0.577 174.370 174.990 -0.072 0.000 1.234 169 C CA -0.617 58.375 59.018 -0.044 0.000 1.417 169 C CB 0.317 28.027 27.740 -0.049 0.000 2.101 169 C HN 0.827 nan 8.230 nan 0.000 0.466 170 N N 3.731 122.398 118.700 -0.055 0.000 2.424 170 N HA 0.305 5.199 4.740 0.257 0.000 0.271 170 N C 0.505 175.879 175.510 -0.228 0.000 0.985 170 N CA -0.255 52.648 53.050 -0.245 0.000 0.921 170 N CB 1.301 39.657 38.487 -0.219 0.000 1.149 170 N HN 0.863 nan 8.380 nan 0.000 0.492 171 E N 2.348 122.333 120.200 -0.358 0.000 2.467 171 E HA 0.010 4.514 4.350 0.257 0.000 0.213 171 E C -0.527 176.021 176.600 -0.087 0.000 0.823 171 E CA 0.462 56.813 56.400 -0.082 0.000 1.233 171 E CB 0.533 30.202 29.700 -0.051 0.000 1.233 171 E HN 0.539 nan 8.360 nan 0.000 0.585 172 E N 0.291 120.272 120.200 -0.366 0.000 2.129 172 E HA 0.440 4.944 4.350 0.257 0.000 0.268 172 E C -1.671 174.705 176.600 -0.375 0.000 0.900 172 E CA -0.384 55.906 56.400 -0.185 0.000 0.755 172 E CB 0.624 30.250 29.700 -0.124 0.000 1.117 172 E HN -0.023 nan 8.360 nan 0.000 0.410 173 F N 2.462 122.450 119.950 0.062 0.000 2.577 173 F HA 0.303 4.984 4.527 0.257 0.000 0.318 173 F C 1.044 176.881 175.800 0.061 0.000 1.065 173 F CA -0.868 57.178 58.000 0.078 0.000 0.929 173 F CB 1.790 40.866 39.000 0.127 0.000 1.237 173 F HN 0.414 nan 8.300 nan 0.000 0.468 174 D N 0.317 120.858 120.400 0.235 0.000 2.092 174 D HA -0.123 4.671 4.640 0.257 0.000 0.193 174 D C 1.620 177.998 176.300 0.131 0.000 0.994 174 D CA 1.848 55.932 54.000 0.141 0.000 0.828 174 D CB 0.031 40.895 40.800 0.107 0.000 0.963 174 D HN 0.392 nan 8.370 nan 0.000 0.450 175 S N -0.787 114.998 115.700 0.141 0.000 2.575 175 S HA 0.217 4.841 4.470 0.257 0.000 0.230 175 S C 1.035 175.664 174.600 0.049 0.000 1.062 175 S CA -0.445 57.798 58.200 0.072 0.000 0.913 175 S CB 0.941 64.159 63.200 0.029 0.000 0.837 175 S HN 0.283 nan 8.310 nan 0.000 0.487 176 I N 0.134 120.740 120.570 0.060 0.000 2.793 176 I HA 0.585 4.909 4.170 0.257 0.000 0.313 176 I C -3.004 173.101 176.117 -0.020 0.000 0.998 176 I CA -2.947 58.305 61.300 -0.081 0.000 1.140 176 I CB 0.207 38.049 38.000 -0.262 0.000 1.327 176 I HN -0.231 nan 8.210 nan 0.000 0.491 177 P HA 0.062 nan 4.420 nan 0.000 0.265 177 P C -0.844 176.616 177.300 0.267 0.000 1.187 177 P CA -0.066 63.083 63.100 0.081 0.000 0.766 177 P CB 0.385 32.104 31.700 0.031 0.000 0.820 178 R N 2.883 123.523 120.500 0.233 0.000 2.442 178 R HA 0.114 4.608 4.340 0.257 0.000 0.291 178 R C 0.108 176.519 176.300 0.185 0.000 1.069 178 R CA -0.134 56.118 56.100 0.253 0.000 1.022 178 R CB 0.287 30.680 30.300 0.155 0.000 0.976 178 R HN 0.399 nan 8.270 nan 0.000 0.443 179 R N 3.034 123.639 120.500 0.176 0.000 2.408 179 R HA 0.115 4.609 4.340 0.257 0.000 0.308 179 R C -0.292 176.021 176.300 0.022 0.000 1.210 179 R CA -0.224 55.908 56.100 0.053 0.000 1.115 179 R CB 0.839 31.130 30.300 -0.014 0.000 1.127 179 R HN 0.592 nan 8.270 nan 0.000 0.523 180 T N 0.658 115.206 114.554 -0.009 0.000 2.903 180 T HA 0.140 4.644 4.350 0.257 0.000 0.314 180 T C 1.461 176.136 174.700 -0.042 0.000 1.078 180 T CA 0.893 62.968 62.100 -0.042 0.000 1.114 180 T CB 0.991 69.794 68.868 -0.109 0.000 0.987 180 T HN 0.876 nan 8.240 nan 0.000 0.548 181 G N 0.689 109.467 108.800 -0.036 0.000 2.162 181 G HA2 -0.226 3.888 3.960 0.257 0.000 0.260 181 G HA3 -0.226 3.888 3.960 0.257 0.000 0.260 181 G C 1.096 175.988 174.900 -0.013 0.000 0.976 181 G CA 0.400 45.484 45.100 -0.026 0.000 0.655 181 G HN 1.071 nan 8.290 nan 0.000 0.533 182 A N -0.048 122.765 122.820 -0.011 0.000 1.902 182 A HA 0.121 4.595 4.320 0.257 0.000 0.217 182 A C 2.016 179.593 177.584 -0.012 0.000 1.181 182 A CA 2.352 54.384 52.037 -0.008 0.000 0.623 182 A CB -0.330 18.664 19.000 -0.011 0.000 0.818 182 A HN 0.659 nan 8.150 nan 0.000 0.443 183 E N -0.189 120.002 120.200 -0.015 0.000 2.153 183 E HA -0.098 4.406 4.350 0.257 0.000 0.194 183 E C 1.830 178.422 176.600 -0.014 0.000 0.988 183 E CA 1.254 57.644 56.400 -0.017 0.000 0.811 183 E CB -0.338 29.352 29.700 -0.015 0.000 0.746 183 E HN 0.280 nan 8.360 nan 0.000 0.466 184 V N 1.131 121.039 119.914 -0.011 0.000 2.358 184 V HA -0.235 4.039 4.120 0.257 0.000 0.246 184 V C 1.637 177.725 176.094 -0.011 0.000 1.047 184 V CA 2.048 64.342 62.300 -0.010 0.000 1.035 184 V CB -0.542 31.276 31.823 -0.007 0.000 0.658 184 V HN 0.256 nan 8.190 nan 0.000 0.452 185 D N 0.165 120.562 120.400 -0.006 0.000 2.104 185 D HA -0.154 4.640 4.640 0.257 0.000 0.194 185 D C 2.073 178.364 176.300 -0.014 0.000 0.994 185 D CA 1.459 55.457 54.000 -0.003 0.000 0.830 185 D CB -0.278 40.530 40.800 0.013 0.000 0.959 185 D HN 0.376 nan 8.370 nan 0.000 0.452 186 I N 0.824 121.383 120.570 -0.018 0.000 2.127 186 I HA -0.285 4.039 4.170 0.257 0.000 0.241 186 I C 2.310 178.409 176.117 -0.030 0.000 1.075 186 I CA 1.302 62.585 61.300 -0.028 0.000 1.334 186 I CB -0.418 37.563 38.000 -0.031 0.000 1.040 186 I HN 0.016 nan 8.210 nan 0.000 0.405 187 T N 0.328 114.867 114.554 -0.024 0.000 2.746 187 T HA -0.135 4.369 4.350 0.257 0.000 0.267 187 T C 1.862 176.546 174.700 -0.026 0.000 1.039 187 T CA 1.490 63.576 62.100 -0.023 0.000 1.142 187 T CB -0.769 68.088 68.868 -0.019 0.000 0.866 187 T HN 0.599 nan 8.240 nan 0.000 0.444 188 G N 1.461 110.246 108.800 -0.026 0.000 2.421 188 G HA2 -0.179 3.935 3.960 0.257 0.000 0.216 188 G HA3 -0.179 3.935 3.960 0.257 0.000 0.216 188 G C 1.521 176.395 174.900 -0.042 0.000 1.171 188 G CA 0.655 45.736 45.100 -0.031 0.000 0.775 188 G HN 0.280 nan 8.290 nan 0.000 0.543 189 M N 0.875 120.448 119.600 -0.044 0.000 2.229 189 M HA -0.000 4.634 4.480 0.257 0.000 0.264 189 M C 2.650 178.907 176.300 -0.071 0.000 1.063 189 M CA 1.156 56.419 55.300 -0.062 0.000 1.114 189 M CB -1.438 31.131 32.600 -0.052 0.000 1.387 189 M HN 0.156 nan 8.290 nan 0.000 0.420 190 T N 0.693 115.217 114.554 -0.052 0.000 2.701 190 T HA -0.087 4.417 4.350 0.257 0.000 0.263 190 T C 2.002 176.682 174.700 -0.034 0.000 1.040 190 T CA 1.161 63.236 62.100 -0.041 0.000 1.147 190 T CB -0.084 68.766 68.868 -0.029 0.000 0.865 190 T HN 0.293 nan 8.240 nan 0.000 0.426 191 M N 0.378 119.959 119.600 -0.032 0.000 2.082 191 M HA -0.110 4.524 4.480 0.257 0.000 0.258 191 M C 2.395 178.674 176.300 -0.036 0.000 1.069 191 M CA 1.490 56.773 55.300 -0.027 0.000 1.102 191 M CB -0.674 31.909 32.600 -0.027 0.000 1.336 191 M HN 0.214 nan 8.290 nan 0.000 0.404 192 L N 0.932 122.121 121.223 -0.055 0.000 1.990 192 L HA -0.224 4.270 4.340 0.257 0.000 0.213 192 L C 2.130 178.943 176.870 -0.095 0.000 1.072 192 L CA 1.969 56.762 54.840 -0.078 0.000 0.755 192 L CB -0.837 41.160 42.059 -0.103 0.000 0.889 192 L HN 0.258 nan 8.230 nan 0.000 0.432 193 L N -1.130 120.019 121.223 -0.124 0.000 2.083 193 L HA -0.222 4.272 4.340 0.257 0.000 0.209 193 L C 2.671 179.583 176.870 0.069 0.000 1.083 193 L CA 1.339 56.103 54.840 -0.126 0.000 0.752 193 L CB -0.601 41.347 42.059 -0.185 0.000 0.899 193 L HN 0.421 nan 8.230 nan 0.000 0.433 194 Q N -0.191 119.633 119.800 0.040 0.000 2.084 194 Q HA -0.194 4.300 4.340 0.257 0.000 0.202 194 Q C 2.016 178.042 176.000 0.044 0.000 0.978 194 Q CA 1.467 57.302 55.803 0.053 0.000 0.844 194 Q CB -0.141 28.610 28.738 0.022 0.000 0.898 194 Q HN 0.487 nan 8.270 nan 0.000 0.426 195 N N 0.559 119.271 118.700 0.019 0.000 2.223 195 N HA -0.108 4.786 4.740 0.257 0.000 0.185 195 N C 1.507 177.039 175.510 0.036 0.000 1.016 195 N CA 0.954 54.011 53.050 0.011 0.000 0.863 195 N CB -0.071 38.410 38.487 -0.010 0.000 0.983 195 N HN 0.239 nan 8.380 nan 0.000 0.429 196 L N -0.809 120.457 121.223 0.071 0.000 2.599 196 L HA 0.144 4.638 4.340 0.257 0.000 0.230 196 L C 1.148 178.120 176.870 0.170 0.000 1.141 196 L CA 0.385 55.312 54.840 0.145 0.000 0.877 196 L CB -0.154 41.998 42.059 0.156 0.000 1.009 196 L HN 0.244 nan 8.230 nan 0.000 0.447 197 G N -1.498 107.361 108.800 0.098 0.000 2.148 197 G HA2 -0.262 3.852 3.960 0.257 0.000 0.203 197 G HA3 -0.262 3.852 3.960 0.257 0.000 0.203 197 G C -0.241 174.558 174.900 -0.168 0.000 0.993 197 G CA -0.674 44.394 45.100 -0.053 0.000 0.661 197 G HN 0.190 nan 8.290 nan 0.000 0.518 198 Y N 1.743 122.072 120.300 0.047 0.000 2.330 198 Y HA 0.613 5.319 4.550 0.259 0.000 0.336 198 Y C 0.948 176.879 175.900 0.051 0.000 1.036 198 Y CA -0.544 57.601 58.100 0.076 0.000 1.125 198 Y CB 1.725 40.241 38.460 0.093 0.000 1.194 198 Y HN 0.107 nan 8.280 nan 0.000 0.469 199 S N 2.687 118.488 115.700 0.167 0.000 2.528 199 S HA 0.376 5.000 4.470 0.257 0.000 0.277 199 S C -0.358 174.340 174.600 0.163 0.000 1.297 199 S CA -0.729 57.545 58.200 0.124 0.000 1.052 199 S CB 0.405 63.653 63.200 0.080 0.000 0.917 199 S HN 0.375 nan 8.310 nan 0.000 0.492 200 V N 3.865 123.843 119.914 0.107 0.000 2.384 200 V HA 0.328 4.602 4.120 0.257 0.000 0.287 200 V C -0.388 175.736 176.094 0.050 0.000 1.020 200 V CA -0.912 61.435 62.300 0.079 0.000 0.850 200 V CB 1.579 33.421 31.823 0.032 0.000 0.987 200 V HN 0.715 nan 8.190 nan 0.000 0.436 201 D N 3.471 123.900 120.400 0.049 0.000 2.198 201 D HA 0.496 5.290 4.640 0.257 0.000 0.245 201 D C -0.458 175.815 176.300 -0.044 0.000 1.079 201 D CA -0.077 53.933 54.000 0.017 0.000 0.854 201 D CB 2.339 43.173 40.800 0.057 0.000 1.148 201 D HN 0.270 nan 8.370 nan 0.000 0.456 202 V N 3.554 123.443 119.914 -0.043 0.000 2.459 202 V HA 0.352 4.626 4.120 0.257 0.000 0.295 202 V C 0.105 176.161 176.094 -0.062 0.000 1.029 202 V CA -0.722 61.538 62.300 -0.068 0.000 0.874 202 V CB 1.692 33.483 31.823 -0.053 0.000 0.985 202 V HN 0.276 nan 8.190 nan 0.000 0.438 203 K N 4.090 124.440 120.400 -0.084 0.000 2.345 203 K HA 0.643 5.117 4.320 0.257 0.000 0.255 203 K C -0.962 175.594 176.600 -0.073 0.000 0.934 203 K CA -0.698 55.549 56.287 -0.067 0.000 0.801 203 K CB 2.806 35.266 32.500 -0.066 0.000 1.137 203 K HN 0.550 nan 8.250 nan 0.000 0.424 204 K N 1.718 122.079 120.400 -0.066 0.000 2.371 204 K HA 0.312 4.786 4.320 0.257 0.000 0.251 204 K C -0.684 175.857 176.600 -0.099 0.000 0.934 204 K CA -0.844 55.394 56.287 -0.083 0.000 0.798 204 K CB 1.342 33.796 32.500 -0.077 0.000 1.204 204 K HN 0.536 nan 8.250 nan 0.000 0.427 205 N N 1.930 120.540 118.700 -0.151 0.000 2.642 205 N HA -0.210 4.684 4.740 0.257 0.000 0.269 205 N C -1.213 174.225 175.510 -0.120 0.000 1.073 205 N CA 0.892 53.818 53.050 -0.207 0.000 0.748 205 N CB -1.043 37.319 38.487 -0.210 0.000 0.894 205 N HN 0.472 nan 8.380 nan 0.000 0.548 206 L N 0.080 121.255 121.223 -0.079 0.000 2.342 206 L HA 0.480 4.974 4.340 0.257 0.000 0.271 206 L C 1.326 178.202 176.870 0.010 0.000 1.008 206 L CA -0.956 53.870 54.840 -0.023 0.000 0.818 206 L CB 1.803 43.860 42.059 -0.003 0.000 1.296 206 L HN 0.260 nan 8.230 nan 0.000 0.427 207 T N -1.299 113.270 114.554 0.026 0.000 2.748 207 T HA 0.221 4.725 4.350 0.257 0.000 0.304 207 T C 1.285 176.018 174.700 0.056 0.000 1.041 207 T CA 0.007 62.137 62.100 0.051 0.000 1.033 207 T CB 1.214 70.109 68.868 0.046 0.000 0.995 207 T HN 0.677 nan 8.240 nan 0.000 0.536 208 A N 0.932 123.790 122.820 0.064 0.000 1.917 208 A HA -0.091 4.383 4.320 0.257 0.000 0.219 208 A C 2.722 180.335 177.584 0.048 0.000 1.182 208 A CA 2.276 54.346 52.037 0.055 0.000 0.633 208 A CB -1.516 17.513 19.000 0.047 0.000 0.819 208 A HN 0.854 nan 8.150 nan 0.000 0.448 209 S N -0.463 115.263 115.700 0.043 0.000 2.353 209 S HA -0.189 4.435 4.470 0.257 0.000 0.222 209 S C 1.694 176.317 174.600 0.038 0.000 1.035 209 S CA 1.753 59.974 58.200 0.037 0.000 1.025 209 S CB -0.487 62.732 63.200 0.031 0.000 0.902 209 S HN 0.615 nan 8.310 nan 0.000 0.440 210 D N 0.731 121.153 120.400 0.036 0.000 2.178 210 D HA -0.016 4.778 4.640 0.257 0.000 0.202 210 D C 1.963 178.289 176.300 0.043 0.000 0.974 210 D CA 0.862 54.882 54.000 0.033 0.000 0.841 210 D CB -0.298 40.515 40.800 0.022 0.000 0.953 210 D HN 0.433 nan 8.370 nan 0.000 0.478 211 M N 0.248 119.881 119.600 0.056 0.000 2.086 211 M HA -0.135 4.499 4.480 0.257 0.000 0.261 211 M C 2.146 178.506 176.300 0.101 0.000 1.067 211 M CA 1.266 56.617 55.300 0.084 0.000 1.116 211 M CB -0.446 32.222 32.600 0.113 0.000 1.348 211 M HN -0.031 nan 8.290 nan 0.000 0.407 212 T N 0.112 114.715 114.554 0.083 0.000 2.684 212 T HA -0.153 4.351 4.350 0.257 0.000 0.267 212 T C 1.761 176.507 174.700 0.077 0.000 1.036 212 T CA 2.048 64.195 62.100 0.079 0.000 1.148 212 T CB -0.521 68.380 68.868 0.056 0.000 0.863 212 T HN 0.412 nan 8.240 nan 0.000 0.436 213 T N 1.429 116.018 114.554 0.058 0.000 2.684 213 T HA -0.112 4.392 4.350 0.257 0.000 0.267 213 T C 2.030 176.768 174.700 0.064 0.000 1.036 213 T CA 1.361 63.488 62.100 0.045 0.000 1.148 213 T CB -0.293 68.593 68.868 0.030 0.000 0.863 213 T HN 0.266 nan 8.240 nan 0.000 0.436 214 E N 0.552 120.796 120.200 0.073 0.000 2.072 214 E HA -0.019 4.485 4.350 0.257 0.000 0.191 214 E C 1.950 178.642 176.600 0.153 0.000 0.985 214 E CA 0.431 56.885 56.400 0.089 0.000 0.801 214 E CB -0.508 29.223 29.700 0.052 0.000 0.750 214 E HN 0.170 nan 8.360 nan 0.000 0.452 215 L N 0.996 122.317 121.223 0.162 0.000 2.046 215 L HA -0.114 4.380 4.340 0.257 0.000 0.208 215 L C 2.123 179.162 176.870 0.281 0.000 1.077 215 L CA 1.824 56.807 54.840 0.238 0.000 0.747 215 L CB -0.736 41.457 42.059 0.222 0.000 0.896 215 L HN 0.214 nan 8.230 nan 0.000 0.432 216 E N -1.142 119.174 120.200 0.194 0.000 2.072 216 E HA -0.195 4.309 4.350 0.257 0.000 0.191 216 E C 2.166 178.867 176.600 0.167 0.000 0.985 216 E CA 1.044 57.550 56.400 0.175 0.000 0.801 216 E CB -0.006 29.729 29.700 0.058 0.000 0.750 216 E HN 0.516 nan 8.360 nan 0.000 0.452 217 A N 0.661 123.550 122.820 0.115 0.000 1.877 217 A HA -0.205 4.269 4.320 0.257 0.000 0.216 217 A C 2.002 179.718 177.584 0.221 0.000 1.186 217 A CA 1.365 53.468 52.037 0.110 0.000 0.620 217 A CB -0.937 18.116 19.000 0.089 0.000 0.822 217 A HN 0.480 nan 8.150 nan 0.000 0.443 218 F N 1.120 121.152 119.950 0.137 0.000 2.095 218 F HA -0.158 4.523 4.527 0.257 0.000 0.298 218 F C 2.515 178.495 175.800 0.300 0.000 1.104 218 F CA 1.289 59.396 58.000 0.178 0.000 1.232 218 F CB -0.504 38.594 39.000 0.164 0.000 0.987 218 F HN 0.243 nan 8.300 nan 0.000 0.475 219 A N -1.115 121.895 122.820 0.315 0.000 2.019 219 A HA -0.230 4.244 4.320 0.257 0.000 0.219 219 A C 1.524 179.198 177.584 0.150 0.000 1.164 219 A CA 1.964 54.126 52.037 0.209 0.000 0.644 219 A CB -1.121 18.033 19.000 0.258 0.000 0.805 219 A HN 0.618 nan 8.150 nan 0.000 0.449 220 H N -0.713 118.391 119.070 0.056 0.000 2.539 220 H HA 0.198 4.908 4.556 0.256 0.000 0.269 220 H C 0.386 175.703 175.328 -0.018 0.000 0.980 220 H CA -0.122 55.945 56.048 0.033 0.000 1.152 220 H CB 0.104 29.888 29.762 0.036 0.000 1.407 220 H HN 0.340 nan 8.280 nan 0.000 0.564 221 R N 1.997 122.490 120.500 -0.012 0.000 2.489 221 R HA 0.008 4.502 4.340 0.257 0.000 0.287 221 R C -1.567 174.629 176.300 -0.172 0.000 1.053 221 R CA -1.117 54.888 56.100 -0.159 0.000 1.036 221 R CB 0.379 30.455 30.300 -0.373 0.000 0.966 221 R HN 0.224 nan 8.270 nan 0.000 0.432 222 P HA -0.113 nan 4.420 nan 0.000 0.221 222 P C 0.353 177.597 177.300 -0.093 0.000 1.150 222 P CA 1.053 64.112 63.100 -0.068 0.000 0.800 222 P CB 0.338 32.014 31.700 -0.040 0.000 0.787 223 E N -0.616 119.487 120.200 -0.161 0.000 2.114 223 E HA -0.236 4.268 4.350 0.257 0.000 0.199 223 E C 2.094 178.633 176.600 -0.101 0.000 1.008 223 E CA 1.295 57.603 56.400 -0.154 0.000 0.810 223 E CB -0.801 28.770 29.700 -0.214 0.000 0.739 223 E HN 0.419 nan 8.360 nan 0.000 0.456 224 H N 0.115 119.126 119.070 -0.098 0.000 2.422 224 H HA -0.076 4.634 4.556 0.258 0.000 0.298 224 H C 1.942 177.227 175.328 -0.072 0.000 1.098 224 H CA 1.298 57.285 56.048 -0.102 0.000 1.315 224 H CB -0.092 29.577 29.762 -0.154 0.000 1.382 224 H HN 0.129 nan 8.280 nan 0.000 0.523 225 K N 0.632 121.066 120.400 0.057 0.000 2.103 225 K HA -0.098 4.376 4.320 0.257 0.000 0.207 225 K C 0.842 177.448 176.600 0.010 0.000 1.048 225 K CA 1.710 58.008 56.287 0.018 0.000 0.930 225 K CB 0.173 32.674 32.500 0.001 0.000 0.716 225 K HN 0.374 nan 8.250 nan 0.000 0.444 226 T N -1.851 112.706 114.554 0.004 0.000 3.275 226 T HA 0.238 4.742 4.350 0.257 0.000 0.265 226 T C -0.114 174.586 174.700 0.001 0.000 0.978 226 T CA -0.716 61.382 62.100 -0.003 0.000 0.923 226 T CB 0.649 69.508 68.868 -0.014 0.000 1.126 226 T HN -0.024 nan 8.240 nan 0.000 0.538 227 S N 0.873 116.585 115.700 0.020 0.000 2.667 227 S HA 0.545 5.169 4.470 0.257 0.000 0.292 227 S C -0.520 174.092 174.600 0.020 0.000 1.126 227 S CA -0.569 57.648 58.200 0.029 0.000 0.881 227 S CB 1.656 64.907 63.200 0.087 0.000 1.132 227 S HN 0.433 nan 8.310 nan 0.000 0.492 228 D N 0.101 120.514 120.400 0.022 0.000 2.469 228 D HA 0.280 5.074 4.640 0.257 0.000 0.213 228 D C 0.227 176.497 176.300 -0.049 0.000 1.135 228 D CA 0.199 54.204 54.000 0.008 0.000 0.834 228 D CB 0.169 40.999 40.800 0.049 0.000 1.009 228 D HN 0.522 nan 8.370 nan 0.000 0.507 229 S N -2.415 113.287 115.700 0.002 0.000 2.656 229 S HA 0.600 5.224 4.470 0.257 0.000 0.265 229 S C -0.952 173.775 174.600 0.211 0.000 1.110 229 S CA -0.677 57.503 58.200 -0.034 0.000 0.821 229 S CB 1.847 65.077 63.200 0.050 0.000 1.099 229 S HN 0.103 nan 8.310 nan 0.000 0.471 230 T N -0.228 114.420 114.554 0.156 0.000 2.792 230 T HA 0.722 5.226 4.350 0.257 0.000 0.303 230 T C -2.249 172.516 174.700 0.109 0.000 1.310 230 T CA -0.502 61.807 62.100 0.349 0.000 1.007 230 T CB 1.054 70.092 68.868 0.282 0.000 1.335 230 T HN 0.557 nan 8.240 nan 0.000 0.504 231 F N 1.922 121.881 119.950 0.015 0.000 2.540 231 F HA 0.717 5.398 4.527 0.257 0.000 0.317 231 F C -0.574 175.209 175.800 -0.029 0.000 1.104 231 F CA -0.909 57.062 58.000 -0.048 0.000 0.913 231 F CB 1.942 40.796 39.000 -0.243 0.000 1.170 231 F HN 0.266 nan 8.300 nan 0.000 0.450 232 L N 4.303 125.608 121.223 0.136 0.000 2.365 232 L HA 0.688 5.182 4.340 0.257 0.000 0.273 232 L C -0.985 175.886 176.870 0.002 0.000 1.000 232 L CA -0.933 53.880 54.840 -0.044 0.000 0.819 232 L CB 1.857 43.939 42.059 0.039 0.000 1.284 232 L HN 0.263 nan 8.230 nan 0.000 0.418 233 V N 3.214 122.996 119.914 -0.219 0.000 2.540 233 V HA 0.516 4.790 4.120 0.257 0.000 0.302 233 V C -0.826 175.064 176.094 -0.340 0.000 1.035 233 V CA -0.467 61.779 62.300 -0.090 0.000 0.873 233 V CB 2.021 33.824 31.823 -0.034 0.000 0.992 233 V HN 0.418 nan 8.190 nan 0.000 0.428 234 F N 4.474 124.453 119.950 0.048 0.000 2.493 234 F HA 0.731 5.416 4.527 0.263 0.000 0.329 234 F C 0.071 175.897 175.800 0.043 0.000 1.126 234 F CA -0.565 57.452 58.000 0.027 0.000 0.937 234 F CB 2.015 41.027 39.000 0.020 0.000 1.146 234 F HN 0.229 nan 8.300 nan 0.000 0.442 235 M N 3.533 123.230 119.600 0.162 0.000 2.151 235 M HA 0.524 5.158 4.480 0.257 0.000 0.290 235 M C -0.558 175.802 176.300 0.100 0.000 0.965 235 M CA -0.186 55.182 55.300 0.113 0.000 0.930 235 M CB 2.136 34.777 32.600 0.069 0.000 1.560 235 M HN 0.634 nan 8.290 nan 0.000 0.438 236 S N 0.132 115.884 115.700 0.086 0.000 2.703 236 S HA 0.494 5.118 4.470 0.257 0.000 0.273 236 S C -1.474 173.114 174.600 -0.020 0.000 1.178 236 S CA -0.812 57.454 58.200 0.109 0.000 0.838 236 S CB 1.250 64.565 63.200 0.190 0.000 1.178 236 S HN 0.727 nan 8.310 nan 0.000 0.494 237 H N 0.334 119.414 119.070 0.017 0.000 2.707 237 H HA 0.466 5.174 4.556 0.254 0.000 0.359 237 H C 0.559 175.813 175.328 -0.123 0.000 1.113 237 H CA 0.657 56.624 56.048 -0.135 0.000 1.422 237 H CB 0.692 30.259 29.762 -0.325 0.000 1.443 237 H HN 0.719 nan 8.280 nan 0.000 0.591 238 G N 1.558 110.364 108.800 0.010 0.000 2.542 238 G HA2 0.565 4.679 3.960 0.257 0.000 0.311 238 G HA3 0.565 4.679 3.960 0.257 0.000 0.311 238 G C -0.429 174.418 174.900 -0.089 0.000 1.298 238 G CA -0.657 44.405 45.100 -0.063 0.000 0.973 238 G HN 0.648 nan 8.290 nan 0.000 0.487 239 I N -1.551 118.946 120.570 -0.120 0.000 3.294 239 I HA 0.566 4.890 4.170 0.257 0.000 0.311 239 I C 1.387 177.451 176.117 -0.088 0.000 1.111 239 I CA -1.500 59.742 61.300 -0.097 0.000 0.976 239 I CB 1.841 39.783 38.000 -0.097 0.000 1.260 239 I HN 0.476 nan 8.210 nan 0.000 0.474 240 R N 0.712 121.175 120.500 -0.061 0.000 2.168 240 R HA -0.231 4.263 4.340 0.257 0.000 0.242 240 R C 1.684 177.935 176.300 -0.083 0.000 1.123 240 R CA 2.834 58.900 56.100 -0.056 0.000 0.928 240 R CB -0.521 29.758 30.300 -0.034 0.000 0.873 240 R HN 0.722 nan 8.270 nan 0.000 0.434 241 E N -0.848 119.308 120.200 -0.074 0.000 2.333 241 E HA 0.013 4.517 4.350 0.257 0.000 0.198 241 E C 0.784 177.309 176.600 -0.126 0.000 1.007 241 E CA 0.836 57.187 56.400 -0.082 0.000 0.845 241 E CB 0.265 29.937 29.700 -0.047 0.000 0.766 241 E HN 0.576 nan 8.360 nan 0.000 0.507 242 G N -0.489 108.220 108.800 -0.153 0.000 2.302 242 G HA2 -0.030 4.084 3.960 0.257 0.000 0.264 242 G HA3 -0.030 4.084 3.960 0.257 0.000 0.264 242 G C -1.327 173.471 174.900 -0.170 0.000 1.335 242 G CA -0.948 44.036 45.100 -0.193 0.000 0.982 242 G HN 0.014 nan 8.290 nan 0.000 0.473 243 I N 1.143 121.617 120.570 -0.160 0.000 2.352 243 I HA 0.306 4.630 4.170 0.257 0.000 0.290 243 I C 0.855 176.931 176.117 -0.070 0.000 1.036 243 I CA -0.390 60.849 61.300 -0.102 0.000 1.336 243 I CB 0.888 38.835 38.000 -0.088 0.000 1.407 243 I HN 0.549 nan 8.210 nan 0.000 0.497 244 C N 5.626 124.883 119.300 -0.072 0.000 2.653 244 C HA 0.387 5.001 4.460 0.257 0.000 0.421 244 C C 1.224 176.306 174.990 0.153 0.000 1.334 244 C CA -0.368 58.602 59.018 -0.079 0.000 1.885 244 C CB -0.657 26.997 27.740 -0.144 0.000 2.645 244 C HN 0.938 nan 8.230 nan 0.000 0.601 245 G N 2.041 110.945 108.800 0.173 0.000 2.531 245 G HA2 0.391 4.505 3.960 0.257 0.000 0.313 245 G HA3 0.391 4.505 3.960 0.257 0.000 0.313 245 G C 0.781 175.877 174.900 0.328 0.000 1.238 245 G CA -0.431 44.794 45.100 0.209 0.000 0.994 245 G HN 0.871 nan 8.290 nan 0.000 0.493 246 K N -0.558 119.944 120.400 0.170 0.000 2.097 246 K HA -0.031 4.443 4.320 0.257 0.000 0.206 246 K C 1.328 178.074 176.600 0.244 0.000 1.049 246 K CA 1.136 57.495 56.287 0.119 0.000 0.933 246 K CB -0.049 32.418 32.500 -0.055 0.000 0.717 246 K HN 0.320 nan 8.250 nan 0.000 0.442 247 K N 0.997 121.507 120.400 0.184 0.000 2.437 247 K HA 0.005 4.479 4.320 0.257 0.000 0.198 247 K C -0.381 176.317 176.600 0.163 0.000 1.024 247 K CA -0.186 56.190 56.287 0.147 0.000 1.148 247 K CB -0.090 32.463 32.500 0.088 0.000 0.860 247 K HN 0.289 nan 8.250 nan 0.000 0.515 248 H N 1.464 120.612 119.070 0.132 0.000 2.929 248 H HA 0.054 4.765 4.556 0.259 0.000 0.317 248 H C -0.350 175.000 175.328 0.037 0.000 1.031 248 H CA -0.039 56.054 56.048 0.075 0.000 1.466 248 H CB 0.492 30.298 29.762 0.073 0.000 1.482 248 H HN 0.059 nan 8.280 nan 0.000 0.561 249 S N 2.566 117.949 115.700 -0.529 0.000 2.569 249 S HA 0.156 4.780 4.470 0.257 0.000 0.280 249 S C 0.652 174.903 174.600 -0.582 0.000 1.111 249 S CA -1.047 56.866 58.200 -0.477 0.000 0.887 249 S CB 1.744 64.832 63.200 -0.188 0.000 1.095 249 S HN 0.837 nan 8.310 nan 0.000 0.476 250 E N -0.174 119.810 120.200 -0.361 0.000 2.472 250 E HA -0.134 4.370 4.350 0.257 0.000 0.200 250 E C 0.795 177.315 176.600 -0.134 0.000 1.046 250 E CA 0.831 57.109 56.400 -0.204 0.000 0.871 250 E CB 0.057 29.698 29.700 -0.097 0.000 0.806 250 E HN 0.622 nan 8.360 nan 0.000 0.533 251 Q N -1.173 118.546 119.800 -0.135 0.000 2.339 251 Q HA 0.090 4.585 4.340 0.257 0.000 0.205 251 Q C -0.025 175.931 176.000 -0.074 0.000 0.925 251 Q CA 0.426 56.179 55.803 -0.083 0.000 0.898 251 Q CB 1.354 30.052 28.738 -0.068 0.000 1.013 251 Q HN -0.035 nan 8.270 nan 0.000 0.504 252 V N 1.636 121.490 119.914 -0.101 0.000 2.944 252 V HA 0.269 4.543 4.120 0.257 0.000 0.259 252 V C -2.576 173.470 176.094 -0.079 0.000 0.849 252 V CA -1.473 60.788 62.300 -0.065 0.000 0.976 252 V CB 1.049 32.848 31.823 -0.041 0.000 0.997 252 V HN 0.020 nan 8.190 nan 0.000 0.498 253 P HA 0.311 nan 4.420 nan 0.000 0.270 253 P C -0.672 176.706 177.300 0.131 0.000 1.227 253 P CA 0.201 63.309 63.100 0.014 0.000 0.788 253 P CB 0.619 32.382 31.700 0.105 0.000 0.926 254 D N 1.267 121.857 120.400 0.318 0.000 2.319 254 D HA 0.319 5.113 4.640 0.257 0.000 0.237 254 D C -1.615 174.788 176.300 0.173 0.000 1.353 254 D CA -0.099 54.021 54.000 0.200 0.000 0.992 254 D CB 0.068 40.975 40.800 0.180 0.000 1.368 254 D HN 0.012 nan 8.370 nan 0.000 0.564 255 I N 2.913 123.533 120.570 0.084 0.000 2.619 255 I HA 0.365 4.689 4.170 0.257 0.000 0.292 255 I C -0.881 175.230 176.117 -0.010 0.000 1.100 255 I CA -0.893 60.409 61.300 0.002 0.000 1.043 255 I CB 1.914 39.902 38.000 -0.020 0.000 1.239 255 I HN 0.359 nan 8.210 nan 0.000 0.420 256 L N 6.419 127.620 121.223 -0.036 0.000 2.272 256 L HA 0.396 4.890 4.340 0.257 0.000 0.289 256 L C 0.027 176.827 176.870 -0.117 0.000 1.032 256 L CA -0.100 54.706 54.840 -0.055 0.000 0.810 256 L CB 0.857 42.891 42.059 -0.043 0.000 1.205 256 L HN 0.417 nan 8.230 nan 0.000 0.422 257 Q N 4.717 124.451 119.800 -0.110 0.000 2.332 257 Q HA 0.122 4.616 4.340 0.257 0.000 0.263 257 Q C 1.058 176.935 176.000 -0.206 0.000 0.979 257 Q CA 0.073 55.787 55.803 -0.148 0.000 0.885 257 Q CB 1.307 29.982 28.738 -0.105 0.000 1.218 257 Q HN 0.807 nan 8.270 nan 0.000 0.405 258 L N 1.775 122.818 121.223 -0.299 0.000 2.131 258 L HA -0.231 4.263 4.340 0.257 0.000 0.210 258 L C 2.162 178.942 176.870 -0.149 0.000 1.092 258 L CA 1.012 55.639 54.840 -0.355 0.000 0.759 258 L CB -0.360 41.286 42.059 -0.687 0.000 0.903 258 L HN 0.733 nan 8.230 nan 0.000 0.435 259 N N 0.331 118.940 118.700 -0.152 0.000 2.094 259 N HA -0.249 4.645 4.740 0.257 0.000 0.191 259 N C 1.855 177.365 175.510 0.000 0.000 1.023 259 N CA 1.456 54.467 53.050 -0.067 0.000 0.857 259 N CB 0.089 38.524 38.487 -0.087 0.000 1.013 259 N HN 0.365 nan 8.380 nan 0.000 0.426 260 A N 1.138 123.936 122.820 -0.036 0.000 1.933 260 A HA -0.091 4.383 4.320 0.257 0.000 0.218 260 A C 2.188 179.774 177.584 0.003 0.000 1.175 260 A CA 0.839 52.870 52.037 -0.011 0.000 0.628 260 A CB -0.514 18.472 19.000 -0.025 0.000 0.814 260 A HN 0.345 nan 8.150 nan 0.000 0.444 261 I N -1.837 118.700 120.570 -0.055 0.000 2.127 261 I HA -0.268 4.056 4.170 0.257 0.000 0.241 261 I C 2.268 178.332 176.117 -0.089 0.000 1.075 261 I CA 1.544 62.785 61.300 -0.099 0.000 1.334 261 I CB -0.424 37.381 38.000 -0.326 0.000 1.040 261 I HN 0.315 nan 8.210 nan 0.000 0.405 262 F N 1.094 120.955 119.950 -0.148 0.000 2.146 262 F HA -0.175 4.514 4.527 0.270 0.000 0.298 262 F C 2.282 178.009 175.800 -0.121 0.000 1.096 262 F CA 1.745 59.551 58.000 -0.323 0.000 1.275 262 F CB -0.894 37.796 39.000 -0.517 0.000 1.008 262 F HN 0.101 nan 8.300 nan 0.000 0.480 263 N N -0.056 118.708 118.700 0.106 0.000 2.104 263 N HA -0.215 4.679 4.740 0.257 0.000 0.190 263 N C 1.784 177.368 175.510 0.123 0.000 1.024 263 N CA 1.417 54.526 53.050 0.097 0.000 0.853 263 N CB -0.277 38.248 38.487 0.064 0.000 1.008 263 N HN 0.257 nan 8.380 nan 0.000 0.424 264 M N 0.149 119.822 119.600 0.123 0.000 2.374 264 M HA -0.032 4.602 4.480 0.257 0.000 0.264 264 M C 0.775 177.181 176.300 0.177 0.000 1.067 264 M CA 0.792 56.182 55.300 0.150 0.000 1.103 264 M CB 0.256 32.950 32.600 0.156 0.000 1.402 264 M HN 0.161 nan 8.290 nan 0.000 0.444 265 L N -0.071 121.285 121.223 0.221 0.000 2.693 265 L HA 0.153 4.647 4.340 0.257 0.000 0.235 265 L C 0.836 177.890 176.870 0.307 0.000 1.127 265 L CA 0.239 55.228 54.840 0.248 0.000 0.914 265 L CB -1.625 40.623 42.059 0.316 0.000 1.193 265 L HN 0.437 nan 8.230 nan 0.000 0.502 266 N N -1.397 117.492 118.700 0.315 0.000 2.285 266 N HA -0.030 4.864 4.740 0.257 0.000 0.262 266 N C 0.706 176.313 175.510 0.162 0.000 1.299 266 N CA 0.073 53.312 53.050 0.315 0.000 0.930 266 N CB 0.747 39.383 38.487 0.247 0.000 1.157 266 N HN -0.197 nan 8.380 nan 0.000 0.532 267 T N -0.712 113.927 114.554 0.143 0.000 2.867 267 T HA -0.136 4.368 4.350 0.257 0.000 0.268 267 T C 1.688 176.419 174.700 0.052 0.000 1.057 267 T CA 0.914 63.062 62.100 0.080 0.000 1.136 267 T CB -0.232 68.690 68.868 0.091 0.000 0.874 267 T HN 0.537 nan 8.240 nan 0.000 0.466 268 K N 1.414 121.851 120.400 0.061 0.000 2.001 268 K HA -0.082 4.392 4.320 0.257 0.000 0.208 268 K C 1.684 178.302 176.600 0.030 0.000 1.048 268 K CA 1.706 58.018 56.287 0.042 0.000 0.932 268 K CB -0.194 32.333 32.500 0.045 0.000 0.715 268 K HN 0.339 nan 8.250 nan 0.000 0.437 269 N N -1.053 117.675 118.700 0.046 0.000 2.424 269 N HA -0.019 4.875 4.740 0.257 0.000 0.178 269 N C 0.045 175.537 175.510 -0.030 0.000 1.060 269 N CA 0.178 53.251 53.050 0.038 0.000 0.901 269 N CB 0.525 39.068 38.487 0.093 0.000 0.979 269 N HN 0.099 nan 8.380 nan 0.000 0.451 270 C N 1.689 120.974 119.300 -0.025 0.000 3.465 270 C HA 0.382 4.996 4.460 0.257 0.000 0.193 270 C C -1.665 173.277 174.990 -0.080 0.000 1.515 270 C CA -1.717 57.253 59.018 -0.081 0.000 1.340 270 C CB -0.123 27.586 27.740 -0.052 0.000 1.928 270 C HN 0.222 nan 8.230 nan 0.000 0.510 271 P HA -0.071 nan 4.420 nan 0.000 0.222 271 P C 1.411 178.680 177.300 -0.052 0.000 1.147 271 P CA 1.277 64.350 63.100 -0.045 0.000 0.790 271 P CB 0.164 31.844 31.700 -0.033 0.000 0.780 272 S N -0.309 115.351 115.700 -0.068 0.000 2.453 272 S HA 0.037 4.661 4.470 0.257 0.000 0.231 272 S C 1.505 176.055 174.600 -0.082 0.000 1.005 272 S CA 0.688 58.858 58.200 -0.049 0.000 0.949 272 S CB -0.524 62.670 63.200 -0.009 0.000 0.774 272 S HN 0.205 nan 8.310 nan 0.000 0.510 273 L N 1.060 122.196 121.223 -0.145 0.000 2.872 273 L HA 0.275 4.769 4.340 0.257 0.000 0.245 273 L C 0.525 177.297 176.870 -0.163 0.000 1.211 273 L CA -0.195 54.528 54.840 -0.195 0.000 1.013 273 L CB 0.011 41.879 42.059 -0.318 0.000 1.326 273 L HN 0.060 nan 8.230 nan 0.000 0.525 274 K N 1.339 121.684 120.400 -0.092 0.000 2.451 274 K HA -0.047 4.427 4.320 0.257 0.000 0.280 274 K C -0.057 176.518 176.600 -0.042 0.000 1.020 274 K CA 0.283 56.541 56.287 -0.050 0.000 1.008 274 K CB 0.422 32.915 32.500 -0.011 0.000 0.917 274 K HN 0.136 nan 8.250 nan 0.000 0.478 275 D N 1.588 121.976 120.400 -0.021 0.000 3.076 275 D HA -0.163 4.631 4.640 0.257 0.000 0.218 275 D C -0.997 175.310 176.300 0.011 0.000 1.156 275 D CA 1.255 55.276 54.000 0.036 0.000 0.921 275 D CB -0.687 40.151 40.800 0.063 0.000 1.113 275 D HN 0.597 nan 8.370 nan 0.000 0.418 276 K N 0.363 120.667 120.400 -0.161 0.000 2.316 276 K HA 0.468 4.942 4.320 0.257 0.000 0.251 276 K C -2.603 173.624 176.600 -0.621 0.000 0.934 276 K CA -1.767 54.318 56.287 -0.338 0.000 0.802 276 K CB 2.600 34.952 32.500 -0.248 0.000 1.171 276 K HN -0.177 nan 8.250 nan 0.000 0.426 277 P HA 0.078 nan 4.420 nan 0.000 0.271 277 P C -1.253 175.593 177.300 -0.757 0.000 1.216 277 P CA -0.210 62.211 63.100 -1.132 0.000 0.771 277 P CB 0.534 31.110 31.700 -1.873 0.000 0.864 278 K N 2.057 122.101 120.400 -0.593 0.000 2.575 278 K HA 0.363 4.837 4.320 0.257 0.000 0.236 278 K C -0.932 175.527 176.600 -0.234 0.000 0.976 278 K CA -0.732 55.283 56.287 -0.453 0.000 0.985 278 K CB 1.466 33.515 32.500 -0.751 0.000 1.198 278 K HN 0.174 nan 8.250 nan 0.000 0.464 279 V N 5.010 124.766 119.914 -0.263 0.000 2.406 279 V HA 0.371 4.645 4.120 0.257 0.000 0.272 279 V C 0.089 176.199 176.094 0.028 0.000 1.043 279 V CA -0.503 61.703 62.300 -0.156 0.000 0.915 279 V CB 0.762 32.236 31.823 -0.581 0.000 0.988 279 V HN 0.614 nan 8.190 nan 0.000 0.466 280 I N 6.258 126.947 120.570 0.198 0.000 2.382 280 I HA 0.488 4.812 4.170 0.257 0.000 0.286 280 I C -0.611 175.707 176.117 0.336 0.000 1.002 280 I CA -0.319 61.141 61.300 0.267 0.000 1.135 280 I CB 1.784 39.911 38.000 0.212 0.000 1.288 280 I HN 0.449 nan 8.210 nan 0.000 0.448 281 I N 7.390 128.175 120.570 0.359 0.000 2.378 281 I HA 0.404 4.728 4.170 0.257 0.000 0.291 281 I C -0.533 175.809 176.117 0.376 0.000 0.992 281 I CA -0.317 61.201 61.300 0.365 0.000 1.154 281 I CB 1.657 39.870 38.000 0.354 0.000 1.315 281 I HN 0.393 nan 8.210 nan 0.000 0.448 282 I N 6.148 126.910 120.570 0.320 0.000 2.420 282 I HA 0.249 4.573 4.170 0.257 0.000 0.282 282 I C -0.190 176.003 176.117 0.127 0.000 1.019 282 I CA -0.296 61.157 61.300 0.254 0.000 1.130 282 I CB 1.395 39.524 38.000 0.214 0.000 1.262 282 I HN 0.541 nan 8.210 nan 0.000 0.454 283 Q N 5.951 125.846 119.800 0.159 0.000 2.377 283 Q HA 0.668 5.162 4.340 0.257 0.000 0.249 283 Q C -0.687 175.323 176.000 0.018 0.000 1.005 283 Q CA -0.490 55.338 55.803 0.042 0.000 0.912 283 Q CB 1.109 29.946 28.738 0.165 0.000 1.223 283 Q HN 0.784 nan 8.270 nan 0.000 0.459 284 A N 3.561 126.353 122.820 -0.046 0.000 2.943 284 A HA 0.622 5.096 4.320 0.257 0.000 0.327 284 A C -0.369 177.187 177.584 -0.046 0.000 1.141 284 A CA -0.408 51.612 52.037 -0.029 0.000 0.773 284 A CB 0.564 19.545 19.000 -0.031 0.000 1.143 284 A HN 0.773 nan 8.150 nan 0.000 0.463 285 A N 1.869 124.671 122.820 -0.030 0.000 2.511 285 A HA 0.466 4.940 4.320 0.257 0.000 0.242 285 A C 0.665 178.253 177.584 0.007 0.000 1.069 285 A CA 0.058 52.084 52.037 -0.018 0.000 0.763 285 A CB 0.032 19.040 19.000 0.013 0.000 1.001 285 A HN 0.795 nan 8.150 nan 0.000 0.498 286 R N 1.231 121.715 120.500 -0.026 0.000 2.543 286 R HA 0.390 4.884 4.340 0.257 0.000 0.277 286 R C 1.051 177.334 176.300 -0.029 0.000 1.074 286 R CA 0.777 56.857 56.100 -0.032 0.000 1.076 286 R CB 0.914 31.189 30.300 -0.042 0.000 0.993 286 R HN 0.877 nan 8.270 nan 0.000 0.459 287 G N -0.032 108.738 108.800 -0.050 0.000 2.736 287 G HA2 -0.054 4.060 3.960 0.257 0.000 0.229 287 G HA3 -0.054 4.060 3.960 0.257 0.000 0.229 287 G C -0.470 174.403 174.900 -0.045 0.000 1.380 287 G CA -0.380 44.682 45.100 -0.063 0.000 1.040 287 G HN 0.596 nan 8.290 nan 0.000 0.568 288 D N 0.360 120.734 120.400 -0.044 0.000 2.817 288 D HA 0.195 4.989 4.640 0.257 0.000 0.226 288 D C -0.150 176.132 176.300 -0.030 0.000 1.080 288 D CA 0.283 54.264 54.000 -0.032 0.000 1.114 288 D CB -0.852 39.931 40.800 -0.030 0.000 1.159 288 D HN 0.127 nan 8.370 nan 0.000 0.449 289 S N 0.752 116.433 115.700 -0.031 0.000 2.541 289 S HA 0.323 4.947 4.470 0.257 0.000 0.271 289 S C -1.798 172.786 174.600 -0.026 0.000 1.133 289 S CA -0.916 57.267 58.200 -0.029 0.000 0.876 289 S CB 2.208 65.387 63.200 -0.034 0.000 1.105 289 S HN 0.067 nan 8.310 nan 0.000 0.470 290 P HA 0.145 nan 4.420 nan 0.000 0.225 290 P C 0.665 177.956 177.300 -0.015 0.000 1.148 290 P CA 1.044 64.134 63.100 -0.017 0.000 0.779 290 P CB -0.080 31.612 31.700 -0.013 0.000 0.780 291 G N -1.645 107.144 108.800 -0.019 0.000 2.369 291 G HA2 0.053 4.167 3.960 0.257 0.000 0.295 291 G HA3 0.053 4.167 3.960 0.257 0.000 0.295 291 G C -1.560 173.329 174.900 -0.018 0.000 1.298 291 G CA -0.576 44.515 45.100 -0.016 0.000 0.940 291 G HN -0.129 nan 8.290 nan 0.000 0.536 292 V N 1.364 121.272 119.914 -0.009 0.000 2.184 292 V HA 0.411 4.685 4.120 0.257 0.000 0.262 292 V C 0.809 176.912 176.094 0.015 0.000 1.209 292 V CA -0.518 61.760 62.300 -0.037 0.000 1.070 292 V CB 0.346 32.136 31.823 -0.055 0.000 1.244 292 V HN 0.686 nan 8.190 nan 0.000 0.477 293 V N 2.548 122.472 119.914 0.016 0.000 2.775 293 V HA 0.325 4.599 4.120 0.257 0.000 0.299 293 V C 0.139 176.284 176.094 0.085 0.000 1.062 293 V CA -0.249 62.123 62.300 0.120 0.000 1.063 293 V CB 1.091 32.962 31.823 0.080 0.000 0.994 293 V HN 0.755 nan 8.190 nan 0.000 0.483 294 W N 1.649 122.959 121.300 0.016 0.000 3.139 294 W HA 0.766 5.539 4.660 0.189 0.000 0.399 294 W C 0.182 176.776 176.519 0.125 0.000 1.484 294 W CA -0.582 56.770 57.345 0.011 0.000 1.287 294 W CB 0.044 29.476 29.460 -0.048 0.000 1.948 294 W HN 0.551 nan 8.180 nan 0.000 0.668 295 F N 0.345 120.429 119.950 0.223 0.000 2.183 295 F HA -0.259 4.286 4.527 0.029 0.000 0.318 295 F C -0.204 175.611 175.800 0.024 0.000 0.649 295 F CA 0.890 58.945 58.000 0.092 0.000 0.912 295 F CB -0.438 38.607 39.000 0.074 0.000 4.135 295 F HN 0.332 nan 8.300 nan 0.000 0.137 296 K N 0.547 121.233 120.400 0.476 0.000 9.000 296 K HA -0.004 4.470 4.320 0.257 0.000 0.961 296 K C -2.081 174.637 176.600 0.198 0.000 2.175 296 K CA 0.413 56.804 56.287 0.174 0.000 1.406 296 K CB -0.565 31.997 32.500 0.104 0.000 2.217 296 K HN 0.638 nan 8.250 nan 0.000 0.374 297 D N 1.080 121.528 120.400 0.080 0.000 2.432 297 D HA 0.513 5.307 4.640 0.257 0.000 0.265 297 D C 0.046 176.371 176.300 0.042 0.000 1.160 297 D CA 0.117 54.164 54.000 0.078 0.000 0.911 297 D CB 0.563 41.390 40.800 0.045 0.000 1.052 297 D HN 0.821 nan 8.370 nan 0.000 0.508 308 P HA 0.271 nan 4.420 nan 0.000 0.271 308 P C -0.613 176.680 177.300 -0.012 0.000 1.220 308 P CA 0.224 63.319 63.100 -0.008 0.000 0.768 308 P CB 0.778 32.472 31.700 -0.009 0.000 0.848 309 T N 0.260 114.804 114.554 -0.016 0.000 2.860 309 T HA 0.169 4.673 4.350 0.257 0.000 0.299 309 T C 0.412 175.091 174.700 -0.036 0.000 1.045 309 T CA -0.630 61.459 62.100 -0.019 0.000 1.071 309 T CB 0.137 68.994 68.868 -0.019 0.000 0.985 309 T HN 0.313 nan 8.240 nan 0.000 0.537 310 T N 2.174 116.707 114.554 -0.035 0.000 2.901 310 T HA 0.160 4.664 4.350 0.257 0.000 0.301 310 T C 0.353 174.982 174.700 -0.117 0.000 1.012 310 T CA -0.213 61.853 62.100 -0.056 0.000 1.135 310 T CB 0.490 69.343 68.868 -0.026 0.000 0.936 310 T HN 0.684 nan 8.240 nan 0.000 0.539 311 E N 2.466 122.545 120.200 -0.202 0.000 2.223 311 E HA 0.081 4.585 4.350 0.257 0.000 0.282 311 E C 0.415 176.666 176.600 -0.582 0.000 1.046 311 E CA 0.111 56.266 56.400 -0.408 0.000 0.857 311 E CB 0.405 29.800 29.700 -0.509 0.000 1.055 311 E HN 0.610 nan 8.360 nan 0.000 0.409 312 E N 4.175 124.110 120.200 -0.442 0.000 2.583 312 E HA 0.099 4.603 4.350 0.257 0.000 0.213 312 E C -0.552 176.035 176.600 -0.021 0.000 0.989 312 E CA -0.297 55.990 56.400 -0.188 0.000 0.991 312 E CB -0.093 29.591 29.700 -0.026 0.000 1.040 312 E HN 0.688 nan 8.360 nan 0.000 0.481 313 F N 1.255 121.218 119.950 0.020 0.000 2.985 313 F HA -0.197 4.484 4.527 0.258 0.000 0.303 313 F C 0.257 176.067 175.800 0.016 0.000 0.976 313 F CA 0.135 58.145 58.000 0.017 0.000 1.013 313 F CB -2.142 36.868 39.000 0.016 0.000 1.060 313 F HN -0.019 nan 8.300 nan 0.000 0.780 314 E N 0.901 121.158 120.200 0.095 0.000 2.404 314 E HA 0.125 4.629 4.350 0.257 0.000 0.261 314 E C 0.470 177.113 176.600 0.072 0.000 1.074 314 E CA -0.202 56.241 56.400 0.071 0.000 0.917 314 E CB 0.407 30.127 29.700 0.034 0.000 0.965 314 E HN 0.111 nan 8.360 nan 0.000 0.433 315 D N 2.003 122.437 120.400 0.056 0.000 2.478 315 D HA -0.119 4.675 4.640 0.257 0.000 0.234 315 D C 0.863 177.183 176.300 0.034 0.000 1.154 315 D CA 0.293 54.319 54.000 0.044 0.000 0.874 315 D CB 0.587 41.406 40.800 0.032 0.000 1.198 315 D HN 0.582 nan 8.370 nan 0.000 0.455 316 D N 1.077 121.495 120.400 0.030 0.000 2.224 316 D HA -0.144 4.650 4.640 0.257 0.000 0.205 316 D C 1.529 177.837 176.300 0.013 0.000 0.965 316 D CA 0.918 54.931 54.000 0.022 0.000 0.852 316 D CB -0.064 40.748 40.800 0.020 0.000 0.947 316 D HN 0.329 nan 8.370 nan 0.000 0.494 317 A N 1.236 124.064 122.820 0.014 0.000 1.933 317 A HA -0.102 4.372 4.320 0.257 0.000 0.218 317 A C 2.436 180.027 177.584 0.011 0.000 1.175 317 A CA 1.096 53.139 52.037 0.010 0.000 0.628 317 A CB -0.545 18.463 19.000 0.013 0.000 0.814 317 A HN 0.283 nan 8.150 nan 0.000 0.444 318 I N -0.198 120.382 120.570 0.016 0.000 2.252 318 I HA -0.194 4.130 4.170 0.257 0.000 0.245 318 I C 2.198 178.324 176.117 0.014 0.000 1.102 318 I CA 1.512 62.823 61.300 0.018 0.000 1.385 318 I CB -1.088 36.925 38.000 0.021 0.000 1.064 318 I HN 0.388 nan 8.210 nan 0.000 0.414 319 K N 0.869 121.275 120.400 0.011 0.000 2.097 319 K HA -0.134 4.340 4.320 0.257 0.000 0.205 319 K C 1.938 178.533 176.600 -0.008 0.000 1.050 319 K CA 1.073 57.362 56.287 0.004 0.000 0.938 319 K CB -0.038 32.465 32.500 0.006 0.000 0.718 319 K HN 0.297 nan 8.250 nan 0.000 0.442 320 K N 0.473 120.864 120.400 -0.015 0.000 2.418 320 K HA 0.105 4.579 4.320 0.257 0.000 0.195 320 K C 0.618 177.175 176.600 -0.072 0.000 1.035 320 K CA -0.080 56.184 56.287 -0.039 0.000 1.003 320 K CB 0.370 32.852 32.500 -0.031 0.000 0.793 320 K HN 0.065 nan 8.250 nan 0.000 0.494 321 A N 1.771 124.568 122.820 -0.039 0.000 2.425 321 A HA 0.039 4.513 4.320 0.257 0.000 0.242 321 A C -0.233 177.327 177.584 -0.039 0.000 1.077 321 A CA -0.253 51.767 52.037 -0.029 0.000 0.781 321 A CB 0.015 19.035 19.000 0.033 0.000 1.020 321 A HN 0.230 nan 8.150 nan 0.000 0.494 322 H N 1.159 120.255 119.070 0.043 0.000 3.034 322 H HA -0.038 4.673 4.556 0.258 0.000 0.324 322 H C 1.273 176.641 175.328 0.068 0.000 1.015 322 H CA 1.173 57.254 56.048 0.054 0.000 1.429 322 H CB 0.736 30.536 29.762 0.063 0.000 1.429 322 H HN 0.705 nan 8.280 nan 0.000 0.585 323 I N 1.910 122.588 120.570 0.180 0.000 2.252 323 I HA -0.108 4.216 4.170 0.257 0.000 0.245 323 I C 0.691 176.924 176.117 0.194 0.000 1.102 323 I CA 1.265 62.652 61.300 0.144 0.000 1.385 323 I CB 0.323 38.384 38.000 0.102 0.000 1.064 323 I HN 0.552 nan 8.210 nan 0.000 0.414 324 E N 1.726 122.054 120.200 0.213 0.000 2.182 324 E HA 0.355 4.859 4.350 0.257 0.000 0.258 324 E C -0.915 175.849 176.600 0.275 0.000 0.879 324 E CA -0.667 55.901 56.400 0.281 0.000 0.754 324 E CB 0.791 30.587 29.700 0.160 0.000 1.162 324 E HN 0.138 nan 8.360 nan 0.000 0.419 325 K N 3.398 123.997 120.400 0.332 0.000 2.556 325 K HA 0.201 4.675 4.320 0.257 0.000 0.274 325 K C -1.162 175.520 176.600 0.137 0.000 0.966 325 K CA -0.416 55.987 56.287 0.195 0.000 0.865 325 K CB 1.197 33.746 32.500 0.082 0.000 1.444 325 K HN 0.531 nan 8.250 nan 0.000 0.433 326 D N 1.042 121.503 120.400 0.101 0.000 2.907 326 D HA -0.194 4.600 4.640 0.257 0.000 0.226 326 D C -0.738 175.457 176.300 -0.175 0.000 1.141 326 D CA 1.154 55.142 54.000 -0.020 0.000 0.779 326 D CB -1.340 39.384 40.800 -0.126 0.000 1.095 326 D HN 0.200 nan 8.370 nan 0.000 0.430 327 F N 0.202 120.195 119.950 0.072 0.000 2.440 327 F HA 0.682 5.367 4.527 0.263 0.000 0.328 327 F C 0.713 176.607 175.800 0.157 0.000 1.070 327 F CA -0.863 57.216 58.000 0.132 0.000 1.011 327 F CB 1.734 40.955 39.000 0.369 0.000 1.226 327 F HN -0.102 nan 8.300 nan 0.000 0.491 328 I N 1.710 122.520 120.570 0.400 0.000 2.627 328 I HA 0.616 4.940 4.170 0.257 0.000 0.288 328 I C -1.438 174.914 176.117 0.391 0.000 1.202 328 I CA -0.367 61.134 61.300 0.335 0.000 1.050 328 I CB 1.108 39.274 38.000 0.276 0.000 1.264 328 I HN 0.660 nan 8.210 nan 0.000 0.429 329 A N 6.591 129.627 122.820 0.360 0.000 2.312 329 A HA 0.738 5.212 4.320 0.257 0.000 0.326 329 A C -1.496 176.208 177.584 0.200 0.000 1.172 329 A CA -0.309 51.931 52.037 0.339 0.000 0.821 329 A CB 0.905 20.206 19.000 0.502 0.000 1.166 329 A HN 0.572 nan 8.150 nan 0.000 0.493 330 F N 2.092 121.999 119.950 -0.071 0.000 2.477 330 F HA 0.544 5.222 4.527 0.251 0.000 0.335 330 F C -0.449 175.331 175.800 -0.034 0.000 1.130 330 F CA -1.602 56.244 58.000 -0.256 0.000 0.948 330 F CB 1.386 39.989 39.000 -0.662 0.000 1.154 330 F HN 0.641 nan 8.300 nan 0.000 0.439 331 C N 4.844 124.029 119.300 -0.191 0.000 2.408 331 C HA 0.768 5.382 4.460 0.257 0.000 0.321 331 C C -0.574 174.066 174.990 -0.583 0.000 1.245 331 C CA -0.305 58.591 59.018 -0.203 0.000 1.523 331 C CB 0.469 28.254 27.740 0.075 0.000 2.178 331 C HN 0.845 nan 8.230 nan 0.000 0.488 332 S N 3.196 118.416 115.700 -0.799 0.000 2.449 332 S HA 0.497 5.121 4.470 0.257 0.000 0.310 332 S C 0.317 174.633 174.600 -0.474 0.000 1.096 332 S CA -0.173 57.456 58.200 -0.952 0.000 1.095 332 S CB 1.452 63.504 63.200 -1.915 0.000 1.007 332 S HN 0.881 nan 8.310 nan 0.000 0.474 333 S N 3.457 118.964 115.700 -0.322 0.000 2.593 333 S HA 0.260 4.884 4.470 0.257 0.000 0.236 333 S C 0.235 174.739 174.600 -0.160 0.000 0.991 333 S CA -0.332 57.761 58.200 -0.179 0.000 0.963 333 S CB -0.067 63.073 63.200 -0.100 0.000 0.865 333 S HN 0.802 nan 8.310 nan 0.000 0.488 334 T N 4.892 119.319 114.554 -0.212 0.000 2.916 334 T HA 0.244 4.748 4.350 0.257 0.000 0.303 334 T C -2.492 172.150 174.700 -0.095 0.000 1.025 334 T CA -0.549 61.455 62.100 -0.159 0.000 1.142 334 T CB 0.802 69.551 68.868 -0.198 0.000 0.947 334 T HN 0.263 nan 8.240 nan 0.000 0.544 335 P HA 0.186 nan 4.420 nan 0.000 0.272 335 P C -0.697 176.596 177.300 -0.013 0.000 1.240 335 P CA -0.522 62.562 63.100 -0.025 0.000 0.791 335 P CB 0.415 32.105 31.700 -0.018 0.000 0.978 336 D N 1.218 121.625 120.400 0.012 0.000 2.339 336 D HA 0.150 4.944 4.640 0.257 0.000 0.241 336 D C -0.010 176.299 176.300 0.015 0.000 1.183 336 D CA 0.206 54.212 54.000 0.011 0.000 0.859 336 D CB -0.239 40.576 40.800 0.024 0.000 1.067 336 D HN 0.224 nan 8.370 nan 0.000 0.484 337 N N 0.988 119.692 118.700 0.007 0.000 2.487 337 N HA 0.423 5.317 4.740 0.257 0.000 0.292 337 N C -0.626 174.861 175.510 -0.039 0.000 1.108 337 N CA -0.573 52.489 53.050 0.021 0.000 0.956 337 N CB 2.296 40.804 38.487 0.035 0.000 1.176 337 N HN 0.055 nan 8.380 nan 0.000 0.484 338 V N 0.920 120.780 119.914 -0.091 0.000 2.540 338 V HA 0.243 4.517 4.120 0.257 0.000 0.302 338 V C 0.157 175.957 176.094 -0.490 0.000 1.035 338 V CA -0.877 61.205 62.300 -0.364 0.000 0.873 338 V CB 1.723 33.158 31.823 -0.646 0.000 0.992 338 V HN 0.804 nan 8.190 nan 0.000 0.428 339 S N 2.447 117.921 115.700 -0.377 0.000 2.545 339 S HA 0.371 4.995 4.470 0.257 0.000 0.275 339 S C -0.096 174.285 174.600 -0.365 0.000 1.299 339 S CA -0.355 57.712 58.200 -0.222 0.000 1.048 339 S CB 0.826 63.994 63.200 -0.054 0.000 0.938 339 S HN 0.763 nan 8.310 nan 0.000 0.496 340 W N 1.055 122.376 121.300 0.036 0.000 3.178 340 W HA 0.343 5.156 4.660 0.256 0.000 0.241 340 W C 2.591 179.095 176.519 -0.025 0.000 1.122 340 W CA -0.526 56.825 57.345 0.010 0.000 1.595 340 W CB 0.038 29.503 29.460 0.008 0.000 0.918 340 W HN 0.542 nan 8.180 nan 0.000 0.700 341 R N -0.187 120.425 120.500 0.187 0.000 2.092 341 R HA -0.047 4.447 4.340 0.257 0.000 0.231 341 R C -0.160 175.964 176.300 -0.294 0.000 1.119 341 R CA 1.035 57.122 56.100 -0.022 0.000 0.970 341 R CB -0.323 29.994 30.300 0.027 0.000 0.864 341 R HN 0.099 nan 8.270 nan 0.000 0.440 342 H N 0.126 119.231 119.070 0.059 0.000 2.854 342 H HA 0.289 4.999 4.556 0.256 0.000 0.275 342 H C -2.311 173.006 175.328 -0.018 0.000 1.198 342 H CA -1.990 54.072 56.048 0.022 0.000 1.489 342 H CB 1.783 31.556 29.762 0.018 0.000 1.519 342 H HN 0.131 nan 8.280 nan 0.000 0.503 343 P HA 0.145 nan 4.420 nan 0.000 0.280 343 P C 0.033 177.315 177.300 -0.029 0.000 1.272 343 P CA -0.253 62.812 63.100 -0.058 0.000 0.819 343 P CB 1.256 32.908 31.700 -0.081 0.000 1.122 344 T N -2.377 112.139 114.554 -0.063 0.000 4.458 344 T HA -0.113 4.391 4.350 0.257 0.000 0.317 344 T C 0.331 175.020 174.700 -0.018 0.000 0.916 344 T CA 0.605 62.683 62.100 -0.037 0.000 2.068 344 T CB -1.938 66.919 68.868 -0.018 0.000 1.908 344 T HN 0.396 nan 8.240 nan 0.000 0.934 345 M N 1.418 121.006 119.600 -0.020 0.000 2.209 345 M HA 0.518 5.152 4.480 0.257 0.000 0.355 345 M C 1.341 177.636 176.300 -0.009 0.000 1.171 345 M CA -0.923 54.374 55.300 -0.006 0.000 1.069 345 M CB 0.627 33.230 32.600 0.006 0.000 1.622 345 M HN 0.321 nan 8.290 nan 0.000 0.459 346 G N 2.128 110.928 108.800 0.000 0.000 2.771 346 G HA2 0.176 4.290 3.960 0.257 0.000 0.242 346 G HA3 0.176 4.290 3.960 0.257 0.000 0.242 346 G C 0.218 175.133 174.900 0.024 0.000 1.233 346 G CA -0.394 44.711 45.100 0.009 0.000 0.858 346 G HN 0.847 nan 8.290 nan 0.000 0.591 347 S N -0.912 114.813 115.700 0.042 0.000 2.576 347 S HA 0.107 4.731 4.470 0.257 0.000 0.276 347 S C 1.380 176.048 174.600 0.113 0.000 1.339 347 S CA -0.072 58.174 58.200 0.076 0.000 1.039 347 S CB 1.659 64.921 63.200 0.102 0.000 0.902 347 S HN 1.282 nan 8.310 nan 0.000 0.516 348 V N 3.677 123.681 119.914 0.150 0.000 2.427 348 V HA -0.022 4.252 4.120 0.257 0.000 0.248 348 V C 1.715 178.008 176.094 0.333 0.000 1.051 348 V CA 2.027 64.457 62.300 0.218 0.000 1.048 348 V CB -1.193 30.776 31.823 0.243 0.000 0.666 348 V HN 0.914 nan 8.190 nan 0.000 0.456 349 F N 1.002 121.062 119.950 0.184 0.000 2.065 349 F HA -0.189 4.497 4.527 0.266 0.000 0.298 349 F C 2.098 178.002 175.800 0.173 0.000 1.112 349 F CA 2.442 60.562 58.000 0.200 0.000 1.212 349 F CB -0.463 38.552 39.000 0.024 0.000 0.975 349 F HN 0.156 nan 8.300 nan 0.000 0.476 350 I N 0.811 121.318 120.570 -0.106 0.000 2.252 350 I HA -0.171 4.153 4.170 0.257 0.000 0.245 350 I C 2.842 178.894 176.117 -0.109 0.000 1.102 350 I CA 1.483 62.652 61.300 -0.218 0.000 1.385 350 I CB -2.275 35.705 38.000 -0.033 0.000 1.064 350 I HN 0.334 nan 8.210 nan 0.000 0.414 351 G N 0.702 109.497 108.800 -0.009 0.000 2.446 351 G HA2 -0.330 3.784 3.960 0.257 0.000 0.217 351 G HA3 -0.330 3.784 3.960 0.257 0.000 0.217 351 G C 1.891 176.802 174.900 0.019 0.000 1.168 351 G CA 1.059 46.165 45.100 0.009 0.000 0.771 351 G HN 0.231 nan 8.290 nan 0.000 0.551 352 R N -0.096 120.436 120.500 0.052 0.000 2.075 352 R HA 0.033 4.527 4.340 0.257 0.000 0.232 352 R C 2.429 178.825 176.300 0.160 0.000 1.126 352 R CA 1.187 57.340 56.100 0.088 0.000 0.963 352 R CB -0.834 29.464 30.300 -0.003 0.000 0.858 352 R HN 0.349 nan 8.270 nan 0.000 0.435 353 L N 0.351 121.574 121.223 0.000 0.000 2.012 353 L HA -0.098 4.396 4.340 0.257 0.000 0.210 353 L C 1.948 178.862 176.870 0.074 0.000 1.073 353 L CA 1.831 56.688 54.840 0.027 0.000 0.748 353 L CB -0.505 41.441 42.059 -0.188 0.000 0.891 353 L HN 0.308 nan 8.230 nan 0.000 0.431 354 I N -0.461 120.111 120.570 0.004 0.000 2.179 354 I HA -0.298 4.026 4.170 0.257 0.000 0.242 354 I C 2.434 178.555 176.117 0.007 0.000 1.088 354 I CA 1.574 62.871 61.300 -0.005 0.000 1.357 354 I CB -0.393 37.588 38.000 -0.031 0.000 1.051 354 I HN 0.357 nan 8.210 nan 0.000 0.409 355 E N -0.133 120.070 120.200 0.007 0.000 2.058 355 E HA -0.260 4.244 4.350 0.257 0.000 0.194 355 E C 2.137 178.686 176.600 -0.084 0.000 0.997 355 E CA 1.560 57.923 56.400 -0.062 0.000 0.801 355 E CB -0.199 29.440 29.700 -0.102 0.000 0.746 355 E HN 0.577 nan 8.360 nan 0.000 0.450 356 H N -0.472 118.623 119.070 0.042 0.000 2.387 356 H HA -0.044 4.668 4.556 0.260 0.000 0.299 356 H C 1.997 177.406 175.328 0.136 0.000 1.090 356 H CA 1.220 57.361 56.048 0.155 0.000 1.332 356 H CB 0.102 29.981 29.762 0.196 0.000 1.386 356 H HN 0.085 nan 8.280 nan 0.000 0.516 357 M N 0.299 120.000 119.600 0.169 0.000 2.117 357 M HA -0.184 4.450 4.480 0.257 0.000 0.262 357 M C 2.006 178.315 176.300 0.015 0.000 1.065 357 M CA 1.567 56.915 55.300 0.078 0.000 1.114 357 M CB -0.735 31.884 32.600 0.033 0.000 1.361 357 M HN 0.421 nan 8.290 nan 0.000 0.408 358 Q N -0.343 119.443 119.800 -0.023 0.000 2.050 358 Q HA -0.235 4.259 4.340 0.257 0.000 0.202 358 Q C 1.998 177.930 176.000 -0.112 0.000 0.980 358 Q CA 1.714 57.478 55.803 -0.064 0.000 0.840 358 Q CB -0.166 28.526 28.738 -0.077 0.000 0.898 358 Q HN 0.416 nan 8.270 nan 0.000 0.424 359 E N -0.406 119.677 120.200 -0.194 0.000 2.106 359 E HA -0.155 4.349 4.350 0.257 0.000 0.192 359 E C 0.533 176.883 176.600 -0.417 0.000 0.984 359 E CA 1.226 57.379 56.400 -0.411 0.000 0.806 359 E CB 0.166 29.426 29.700 -0.734 0.000 0.750 359 E HN 0.379 nan 8.360 nan 0.000 0.458 360 Y N -1.757 118.526 120.300 -0.029 0.000 2.527 360 Y HA 0.494 5.199 4.550 0.258 0.000 0.247 360 Y C 1.459 177.330 175.900 -0.048 0.000 1.138 360 Y CA 0.089 58.172 58.100 -0.028 0.000 1.228 360 Y CB 0.212 38.667 38.460 -0.008 0.000 1.252 360 Y HN 0.115 nan 8.280 nan 0.000 0.531 361 A N -0.235 122.626 122.820 0.068 0.000 2.067 361 A HA -0.185 4.289 4.320 0.257 0.000 0.219 361 A C 1.978 179.566 177.584 0.006 0.000 1.158 361 A CA 1.583 53.620 52.037 -0.000 0.000 0.661 361 A CB -1.252 17.738 19.000 -0.017 0.000 0.801 361 A HN 0.638 nan 8.150 nan 0.000 0.452 362 C N -1.259 118.062 119.300 0.035 0.000 2.576 362 C HA 0.356 4.970 4.460 0.257 0.000 0.267 362 C C 1.908 176.933 174.990 0.058 0.000 1.364 362 C CA 0.562 59.609 59.018 0.047 0.000 1.723 362 C CB -1.255 26.511 27.740 0.044 0.000 1.778 362 C HN 0.688 nan 8.230 nan 0.000 0.572 363 S N -2.514 113.237 115.700 0.085 0.000 2.615 363 S HA 0.299 4.923 4.470 0.257 0.000 0.277 363 S C -0.040 174.654 174.600 0.157 0.000 1.068 363 S CA -0.047 58.221 58.200 0.114 0.000 1.315 363 S CB -0.402 62.868 63.200 0.117 0.000 1.193 363 S HN 0.556 nan 8.310 nan 0.000 0.656 364 C N 4.048 123.394 119.300 0.076 0.000 2.626 364 C HA 0.695 5.309 4.460 0.257 0.000 0.310 364 C C -0.377 174.399 174.990 -0.358 0.000 1.191 364 C CA -1.277 57.692 59.018 -0.081 0.000 1.517 364 C CB 1.499 29.161 27.740 -0.130 0.000 2.102 364 C HN 0.648 nan 8.230 nan 0.000 0.479 365 D N 1.642 121.631 120.400 -0.686 0.000 2.360 365 D HA 0.112 4.906 4.640 0.257 0.000 0.242 365 D C 1.346 177.305 176.300 -0.568 0.000 1.184 365 D CA -0.298 53.193 54.000 -0.848 0.000 0.930 365 D CB 0.934 41.218 40.800 -0.859 0.000 1.161 365 D HN 0.430 nan 8.370 nan 0.000 0.447 366 V N -1.405 118.151 119.914 -0.596 0.000 2.332 366 V HA -0.256 4.018 4.120 0.257 0.000 0.248 366 V C 2.226 177.700 176.094 -1.034 0.000 1.055 366 V CA 1.733 63.544 62.300 -0.814 0.000 1.038 366 V CB -0.895 30.427 31.823 -0.835 0.000 0.651 366 V HN 0.634 nan 8.190 nan 0.000 0.450 367 E N 0.621 120.435 120.200 -0.643 0.000 2.108 367 E HA -0.287 4.217 4.350 0.257 0.000 0.203 367 E C 2.285 178.701 176.600 -0.307 0.000 1.022 367 E CA 2.392 58.550 56.400 -0.404 0.000 0.823 367 E CB -0.250 29.339 29.700 -0.184 0.000 0.744 367 E HN 0.776 nan 8.360 nan 0.000 0.456 368 E N 0.139 120.155 120.200 -0.307 0.000 2.072 368 E HA -0.100 4.404 4.350 0.257 0.000 0.190 368 E C 2.475 178.919 176.600 -0.261 0.000 0.982 368 E CA 0.495 56.748 56.400 -0.245 0.000 0.803 368 E CB -0.345 29.206 29.700 -0.249 0.000 0.755 368 E HN 0.396 nan 8.360 nan 0.000 0.453 369 I N 0.872 121.251 120.570 -0.319 0.000 2.151 369 I HA -0.295 4.029 4.170 0.257 0.000 0.243 369 I C 2.237 178.283 176.117 -0.120 0.000 1.080 369 I CA 1.152 62.319 61.300 -0.221 0.000 1.339 369 I CB -0.347 37.534 38.000 -0.199 0.000 1.039 369 I HN -0.008 nan 8.210 nan 0.000 0.409 370 F N 0.745 120.481 119.950 -0.358 0.000 2.216 370 F HA -0.151 4.532 4.527 0.259 0.000 0.300 370 F C 2.633 178.253 175.800 -0.301 0.000 1.085 370 F CA 1.137 58.765 58.000 -0.620 0.000 1.326 370 F CB -1.165 37.333 39.000 -0.836 0.000 1.027 370 F HN 0.054 nan 8.300 nan 0.000 0.497 371 R N 0.940 121.436 120.500 -0.008 0.000 2.073 371 R HA -0.159 4.335 4.340 0.257 0.000 0.234 371 R C 2.169 178.486 176.300 0.028 0.000 1.134 371 R CA 1.565 57.677 56.100 0.020 0.000 0.952 371 R CB -0.143 30.136 30.300 -0.035 0.000 0.850 371 R HN 0.172 nan 8.270 nan 0.000 0.433 372 K N -0.069 120.282 120.400 -0.083 0.000 2.103 372 K HA -0.105 4.369 4.320 0.257 0.000 0.207 372 K C 2.013 178.500 176.600 -0.189 0.000 1.048 372 K CA 1.535 57.761 56.287 -0.102 0.000 0.930 372 K CB -0.079 32.278 32.500 -0.239 0.000 0.716 372 K HN 0.066 nan 8.250 nan 0.000 0.444 373 V N 1.465 121.166 119.914 -0.356 0.000 2.332 373 V HA -0.279 3.995 4.120 0.257 0.000 0.248 373 V C 2.288 178.407 176.094 0.042 0.000 1.055 373 V CA 1.718 63.791 62.300 -0.377 0.000 1.038 373 V CB -0.520 31.325 31.823 0.037 0.000 0.651 373 V HN 0.303 nan 8.190 nan 0.000 0.450 374 R N -1.106 119.534 120.500 0.232 0.000 2.073 374 R HA -0.166 4.328 4.340 0.257 0.000 0.234 374 R C 2.271 178.712 176.300 0.235 0.000 1.134 374 R CA 2.005 58.286 56.100 0.303 0.000 0.952 374 R CB -0.525 29.933 30.300 0.264 0.000 0.850 374 R HN 0.546 nan 8.270 nan 0.000 0.433 375 F N 1.666 121.641 119.950 0.042 0.000 2.126 375 F HA -0.262 4.417 4.527 0.254 0.000 0.299 375 F C 2.563 178.388 175.800 0.043 0.000 1.096 375 F CA 1.882 59.904 58.000 0.036 0.000 1.255 375 F CB -0.304 38.698 39.000 0.003 0.000 0.997 375 F HN 0.012 nan 8.300 nan 0.000 0.479 376 S N -0.702 115.062 115.700 0.107 0.000 2.442 376 S HA -0.196 4.428 4.470 0.257 0.000 0.236 376 S C 1.510 176.038 174.600 -0.120 0.000 1.007 376 S CA 0.957 59.149 58.200 -0.014 0.000 0.965 376 S CB -1.062 62.143 63.200 0.009 0.000 0.773 376 S HN 0.309 nan 8.310 nan 0.000 0.504 377 F N 1.483 121.446 119.950 0.023 0.000 2.664 377 F HA 0.462 5.144 4.527 0.259 0.000 0.303 377 F C 1.938 177.716 175.800 -0.036 0.000 1.092 377 F CA -0.978 57.031 58.000 0.015 0.000 1.305 377 F CB -0.215 38.813 39.000 0.047 0.000 1.054 377 F HN 0.289 nan 8.300 nan 0.000 0.565 378 E N 0.132 120.359 120.200 0.045 0.000 2.077 378 E HA -0.152 4.352 4.350 0.257 0.000 0.193 378 E C 0.507 177.096 176.600 -0.019 0.000 0.989 378 E CA 0.903 57.282 56.400 -0.035 0.000 0.800 378 E CB 0.162 29.733 29.700 -0.215 0.000 0.746 378 E HN 0.140 nan 8.360 nan 0.000 0.452 379 Q N 1.806 121.591 119.800 -0.026 0.000 2.377 379 Q HA 0.268 4.762 4.340 0.257 0.000 0.249 379 Q C -2.269 173.755 176.000 0.040 0.000 1.005 379 Q CA -1.961 53.839 55.803 -0.004 0.000 0.912 379 Q CB 0.871 29.597 28.738 -0.020 0.000 1.223 379 Q HN 0.150 nan 8.270 nan 0.000 0.459 380 P HA -0.013 nan 4.420 nan 0.000 0.269 380 P C -0.103 177.230 177.300 0.055 0.000 1.209 380 P CA -0.156 62.975 63.100 0.050 0.000 0.776 380 P CB 0.716 32.426 31.700 0.018 0.000 0.876 381 D N 0.994 121.441 120.400 0.078 0.000 2.398 381 D HA 0.026 4.821 4.640 0.257 0.000 0.264 381 D C 1.635 177.960 176.300 0.041 0.000 1.263 381 D CA -0.199 53.841 54.000 0.067 0.000 1.037 381 D CB -0.389 40.468 40.800 0.094 0.000 1.101 381 D HN 0.379 nan 8.370 nan 0.000 0.551 382 G N -0.148 108.675 108.800 0.038 0.000 2.599 382 G HA2 -0.269 3.845 3.960 0.257 0.000 0.219 382 G HA3 -0.269 3.845 3.960 0.257 0.000 0.219 382 G C 0.699 175.606 174.900 0.012 0.000 1.193 382 G CA 0.826 45.941 45.100 0.026 0.000 0.778 382 G HN 0.540 nan 8.290 nan 0.000 0.589 383 R N 1.006 121.511 120.500 0.007 0.000 2.230 383 R HA 0.622 5.116 4.340 0.257 0.000 0.337 383 R C -0.097 176.170 176.300 -0.056 0.000 1.063 383 R CA -0.443 55.644 56.100 -0.021 0.000 0.935 383 R CB 0.024 30.312 30.300 -0.020 0.000 1.121 383 R HN 0.205 nan 8.270 nan 0.000 0.486 384 A N 4.058 126.840 122.820 -0.062 0.000 2.546 384 A HA 0.074 4.548 4.320 0.257 0.000 0.243 384 A C -0.028 177.440 177.584 -0.192 0.000 1.063 384 A CA 0.219 52.199 52.037 -0.095 0.000 0.757 384 A CB 0.237 19.198 19.000 -0.066 0.000 0.991 384 A HN 0.718 nan 8.150 nan 0.000 0.503 385 Q N 1.146 120.751 119.800 -0.325 0.000 2.323 385 Q HA 0.602 5.096 4.340 0.257 0.000 0.271 385 Q C -1.421 174.309 176.000 -0.451 0.000 1.048 385 Q CA -0.639 54.841 55.803 -0.538 0.000 0.792 385 Q CB 2.170 30.270 28.738 -1.064 0.000 1.280 385 Q HN 0.663 nan 8.270 nan 0.000 0.441 386 M N 3.798 123.226 119.600 -0.286 0.000 2.032 386 M HA 0.283 4.917 4.480 0.257 0.000 0.221 386 M C -2.742 173.480 176.300 -0.131 0.000 0.941 386 M CA -1.784 53.449 55.300 -0.113 0.000 0.895 386 M CB 1.194 33.761 32.600 -0.054 0.000 2.146 386 M HN 0.254 nan 8.290 nan 0.000 0.366 387 P HA 0.370 nan 4.420 nan 0.000 0.275 387 P C -0.946 176.293 177.300 -0.102 0.000 1.228 387 P CA -0.053 62.851 63.100 -0.328 0.000 0.786 387 P CB 0.765 32.072 31.700 -0.655 0.000 0.927 388 T N 1.208 115.670 114.554 -0.154 0.000 2.824 388 T HA 0.323 4.827 4.350 0.257 0.000 0.280 388 T C 0.090 174.824 174.700 0.057 0.000 0.995 388 T CA -0.314 61.761 62.100 -0.042 0.000 1.009 388 T CB 0.686 69.455 68.868 -0.164 0.000 0.955 388 T HN 0.279 nan 8.240 nan 0.000 0.452 389 T N 4.310 118.936 114.554 0.121 0.000 2.832 389 T HA 0.352 4.856 4.350 0.257 0.000 0.296 389 T C -0.031 174.567 174.700 -0.170 0.000 0.968 389 T CA -0.567 61.573 62.100 0.068 0.000 1.107 389 T CB 0.500 69.440 68.868 0.119 0.000 0.916 389 T HN 0.469 nan 8.240 nan 0.000 0.517 390 E N 1.641 121.655 120.200 -0.311 0.000 2.367 390 E HA 0.357 4.861 4.350 0.257 0.000 0.273 390 E C -0.261 176.111 176.600 -0.381 0.000 0.903 390 E CA -1.003 55.030 56.400 -0.612 0.000 0.764 390 E CB 1.770 30.555 29.700 -1.526 0.000 1.252 390 E HN 0.503 nan 8.360 nan 0.000 0.446 391 R N 0.132 120.400 120.500 -0.388 0.000 3.188 391 R HA -0.139 4.355 4.340 0.257 0.000 0.247 391 R C -0.640 175.629 176.300 -0.051 0.000 0.918 391 R CA 0.167 56.105 56.100 -0.268 0.000 0.629 391 R CB -1.647 28.405 30.300 -0.413 0.000 1.087 391 R HN 0.194 nan 8.270 nan 0.000 0.462 392 V N 1.367 121.257 119.914 -0.040 0.000 2.389 392 V HA 0.107 4.381 4.120 0.257 0.000 0.264 392 V C 1.457 177.586 176.094 0.057 0.000 1.049 392 V CA 0.636 62.971 62.300 0.059 0.000 0.932 392 V CB 1.393 33.239 31.823 0.039 0.000 1.011 392 V HN 0.473 nan 8.190 nan 0.000 0.475 393 T N 2.049 116.681 114.554 0.130 0.000 3.215 393 T HA 0.381 4.885 4.350 0.257 0.000 0.271 393 T C 0.251 175.023 174.700 0.119 0.000 1.012 393 T CA -0.317 61.847 62.100 0.106 0.000 0.899 393 T CB -0.189 68.767 68.868 0.147 0.000 1.089 393 T HN 0.290 nan 8.240 nan 0.000 0.552 394 L N 2.855 124.160 121.223 0.137 0.000 2.499 394 L HA 0.195 4.689 4.340 0.257 0.000 0.273 394 L C 1.821 178.753 176.870 0.102 0.000 1.195 394 L CA 0.215 55.163 54.840 0.180 0.000 0.882 394 L CB 0.678 42.854 42.059 0.196 0.000 1.133 394 L HN 0.470 nan 8.230 nan 0.000 0.483 395 T N -0.509 114.094 114.554 0.080 0.000 3.001 395 T HA 0.224 4.728 4.350 0.257 0.000 0.251 395 T C 0.805 175.409 174.700 -0.161 0.000 1.040 395 T CA -0.256 61.817 62.100 -0.045 0.000 0.985 395 T CB 0.403 69.238 68.868 -0.055 0.000 1.011 395 T HN 0.527 nan 8.240 nan 0.000 0.509 396 R N -0.630 119.666 120.500 -0.339 0.000 2.930 396 R HA 0.708 5.202 4.340 0.257 0.000 0.257 396 R C -1.035 175.151 176.300 -0.190 0.000 1.107 396 R CA -0.945 54.886 56.100 -0.449 0.000 0.999 396 R CB 1.031 30.766 30.300 -0.942 0.000 1.209 396 R HN 0.089 nan 8.270 nan 0.000 0.486 397 C N 1.491 120.752 119.300 -0.065 0.000 2.452 397 C HA 0.309 4.923 4.460 0.257 0.000 0.379 397 C C -0.345 174.811 174.990 0.277 0.000 1.275 397 C CA -0.324 58.728 59.018 0.058 0.000 2.056 397 C CB -0.507 27.260 27.740 0.046 0.000 2.506 397 C HN 0.520 nan 8.230 nan 0.000 0.560 398 F N 4.677 124.650 119.950 0.038 0.000 2.291 398 F HA 0.443 5.123 4.527 0.254 0.000 0.368 398 F C -0.685 175.024 175.800 -0.153 0.000 1.085 398 F CA -1.593 56.486 58.000 0.132 0.000 1.165 398 F CB -0.414 38.620 39.000 0.057 0.000 1.429 398 F HN 0.588 nan 8.300 nan 0.000 0.503 399 Y N 5.745 126.114 120.300 0.115 0.000 2.336 399 Y HA 0.167 4.873 4.550 0.259 0.000 0.335 399 Y C 1.020 176.770 175.900 -0.251 0.000 1.046 399 Y CA -0.651 57.248 58.100 -0.335 0.000 1.198 399 Y CB 1.037 38.962 38.460 -0.892 0.000 1.182 399 Y HN 0.359 nan 8.280 nan 0.000 0.502 400 L N 3.256 124.368 121.223 -0.184 0.000 2.291 400 L HA -0.039 4.455 4.340 0.257 0.000 0.214 400 L C 0.468 177.500 176.870 0.269 0.000 1.120 400 L CA 0.609 55.478 54.840 0.048 0.000 0.799 400 L CB -1.351 40.694 42.059 -0.023 0.000 0.925 400 L HN 0.730 nan 8.230 nan 0.000 0.446 401 F N 0.127 120.186 119.950 0.181 0.000 2.738 401 F HA -0.191 4.491 4.527 0.258 0.000 0.232 401 F C -1.567 174.344 175.800 0.185 0.000 1.025 401 F CA -0.794 57.312 58.000 0.176 0.000 0.895 401 F CB -1.854 37.224 39.000 0.130 0.000 0.839 401 F HN 0.175 nan 8.300 nan 0.000 0.850 402 P HA 0.232 nan 4.420 nan 0.000 0.268 402 P C 1.097 178.471 177.300 0.124 0.000 1.205 402 P CA 1.431 64.622 63.100 0.152 0.000 0.771 402 P CB 1.425 33.173 31.700 0.080 0.000 0.858 403 G N 1.896 110.711 108.800 0.026 0.000 2.284 403 G HA2 -0.186 3.928 3.960 0.257 0.000 0.230 403 G HA3 -0.186 3.928 3.960 0.257 0.000 0.230 403 G C 0.051 174.786 174.900 -0.275 0.000 1.021 403 G CA 0.092 45.109 45.100 -0.138 0.000 0.619 403 G HN 0.699 nan 8.290 nan 0.000 0.510 404 H N 0.000 119.102 119.070 0.053 0.000 2.539 404 H HA 0.000 4.710 4.556 0.256 0.000 0.296 404 H CA 0.000 56.051 56.048 0.006 0.000 1.023 404 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496