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 3dog_1_B DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NV 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.604 174.600 0.006 0.000 1.055 171 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 171 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 172 V N 2.081 122.005 119.914 0.017 0.000 2.720 172 V HA -0.137 4.030 4.120 0.078 0.000 0.256 172 V C 1.568 177.682 176.094 0.034 0.000 1.082 172 V CA 2.152 64.473 62.300 0.035 0.000 1.101 172 V CB -0.852 30.993 31.823 0.037 0.000 0.693 172 V HN 0.705 nan 8.190 nan 0.000 0.479 173 N N 0.624 119.336 118.700 0.019 0.000 2.223 173 N HA -0.143 4.644 4.740 0.078 0.000 0.185 173 N C 1.578 177.100 175.510 0.021 0.000 1.016 173 N CA 1.525 54.586 53.050 0.017 0.000 0.863 173 N CB -0.215 38.279 38.487 0.013 0.000 0.983 173 N HN 0.659 nan 8.380 nan 0.000 0.429 174 E N 0.278 120.486 120.200 0.013 0.000 2.479 174 E HA 0.107 4.503 4.350 0.078 0.000 0.193 174 E C -0.262 176.351 176.600 0.022 0.000 1.049 174 E CA -0.146 56.253 56.400 -0.002 0.000 0.870 174 E CB 0.498 30.171 29.700 -0.045 0.000 0.944 174 E HN -0.112 nan 8.360 nan 0.000 0.492 175 V N 1.820 121.775 119.914 0.068 0.000 5.830 175 V HA -0.235 3.932 4.120 0.078 0.000 0.274 175 V C -1.464 174.744 176.094 0.189 0.000 0.632 175 V CA 0.619 63.013 62.300 0.156 0.000 0.594 175 V CB -1.246 30.687 31.823 0.183 0.000 0.249 175 V HN 0.309 nan 8.190 nan 0.000 0.697 176 P HA -0.139 nan 4.420 nan 0.000 0.216 176 P C 1.081 178.475 177.300 0.156 0.000 1.150 176 P CA 1.764 64.930 63.100 0.109 0.000 0.843 176 P CB 0.228 31.944 31.700 0.026 0.000 0.787 177 D N -2.412 117.996 120.400 0.014 0.000 2.363 177 D HA -0.040 4.646 4.640 0.078 0.000 0.220 177 D C 0.839 176.827 176.300 -0.520 0.000 0.994 177 D CA 0.823 54.652 54.000 -0.284 0.000 0.890 177 D CB -0.271 40.244 40.800 -0.475 0.000 0.906 177 D HN 0.348 nan 8.370 nan 0.000 0.530 178 Y N -2.427 117.923 120.300 0.084 0.000 2.540 178 Y HA 0.108 4.705 4.550 0.079 0.000 0.257 178 Y C 1.702 177.639 175.900 0.060 0.000 1.090 178 Y CA -0.380 57.748 58.100 0.047 0.000 1.242 178 Y CB -0.387 38.093 38.460 0.033 0.000 1.325 178 Y HN 0.091 nan 8.280 nan 0.000 0.544 179 H N -0.201 118.956 119.070 0.145 0.000 2.387 179 H HA -0.136 4.466 4.556 0.077 0.000 0.299 179 H C 1.890 177.300 175.328 0.137 0.000 1.099 179 H CA 2.072 58.193 56.048 0.122 0.000 1.315 179 H CB -0.045 29.767 29.762 0.083 0.000 1.380 179 H HN 0.382 nan 8.280 nan 0.000 0.513 180 E N 0.397 120.293 120.200 -0.507 0.000 2.031 180 E HA -0.203 4.193 4.350 0.078 0.000 0.193 180 E C 1.517 178.125 176.600 0.012 0.000 0.994 180 E CA 1.315 57.558 56.400 -0.261 0.000 0.800 180 E CB 0.005 29.523 29.700 -0.302 0.000 0.752 180 E HN 0.534 nan 8.360 nan 0.000 0.447 181 D N 0.479 120.895 120.400 0.026 0.000 2.116 181 D HA -0.188 4.498 4.640 0.078 0.000 0.193 181 D C 2.015 178.403 176.300 0.146 0.000 0.998 181 D CA 1.077 55.133 54.000 0.093 0.000 0.836 181 D CB -0.260 40.609 40.800 0.115 0.000 0.951 181 D HN 0.283 nan 8.370 nan 0.000 0.449 182 I N 0.275 120.939 120.570 0.157 0.000 2.179 182 I HA -0.270 3.947 4.170 0.078 0.000 0.242 182 I C 2.521 178.740 176.117 0.171 0.000 1.088 182 I CA 1.122 62.523 61.300 0.169 0.000 1.357 182 I CB -0.348 37.733 38.000 0.135 0.000 1.051 182 I HN 0.191 nan 8.210 nan 0.000 0.409 183 H N 0.971 120.091 119.070 0.084 0.000 2.319 183 H HA -0.184 4.418 4.556 0.077 0.000 0.299 183 H C 2.142 177.567 175.328 0.161 0.000 1.092 183 H CA 2.302 58.413 56.048 0.106 0.000 1.302 183 H CB -0.066 29.777 29.762 0.135 0.000 1.373 183 H HN 0.228 nan 8.280 nan 0.000 0.497 184 T N 0.671 115.307 114.554 0.136 0.000 2.720 184 T HA -0.217 4.180 4.350 0.078 0.000 0.268 184 T C 1.735 176.485 174.700 0.084 0.000 1.037 184 T CA 1.629 63.781 62.100 0.086 0.000 1.144 184 T CB -0.755 68.190 68.868 0.129 0.000 0.864 184 T HN 0.420 nan 8.240 nan 0.000 0.444 185 Y N 1.741 122.044 120.300 0.006 0.000 2.128 185 Y HA -0.078 4.518 4.550 0.076 0.000 0.284 185 Y C 2.008 177.909 175.900 0.001 0.000 1.154 185 Y CA 1.017 59.121 58.100 0.007 0.000 1.149 185 Y CB -0.629 37.837 38.460 0.010 0.000 0.976 185 Y HN 0.151 nan 8.280 nan 0.000 0.505 186 L N -0.461 120.687 121.223 -0.126 0.000 2.083 186 L HA -0.219 4.167 4.340 0.078 0.000 0.209 186 L C 2.621 179.501 176.870 0.017 0.000 1.083 186 L CA 1.067 55.795 54.840 -0.185 0.000 0.752 186 L CB -0.521 41.331 42.059 -0.345 0.000 0.899 186 L HN 0.082 nan 8.230 nan 0.000 0.433 187 R N 0.188 120.713 120.500 0.042 0.000 2.096 187 R HA -0.190 4.197 4.340 0.078 0.000 0.235 187 R C 2.051 178.344 176.300 -0.012 0.000 1.127 187 R CA 1.379 57.499 56.100 0.034 0.000 0.968 187 R CB -0.426 29.828 30.300 -0.077 0.000 0.861 187 R HN 0.538 nan 8.270 nan 0.000 0.440 188 E N -0.108 120.054 120.200 -0.063 0.000 2.072 188 E HA -0.123 4.274 4.350 0.078 0.000 0.190 188 E C 1.668 178.199 176.600 -0.116 0.000 0.982 188 E CA 0.736 57.094 56.400 -0.070 0.000 0.803 188 E CB 0.145 29.816 29.700 -0.049 0.000 0.755 188 E HN 0.017 nan 8.360 nan 0.000 0.453 189 M N 1.441 120.895 119.600 -0.243 0.000 2.175 189 M HA -0.125 4.402 4.480 0.078 0.000 0.264 189 M C 2.190 178.440 176.300 -0.083 0.000 1.063 189 M CA 1.708 56.871 55.300 -0.229 0.000 1.119 189 M CB -1.145 31.203 32.600 -0.421 0.000 1.377 189 M HN 0.289 nan 8.290 nan 0.000 0.415 190 E N 0.131 120.319 120.200 -0.019 0.000 2.130 190 E HA -0.153 4.243 4.350 0.078 0.000 0.196 190 E C 1.797 178.412 176.600 0.025 0.000 0.998 190 E CA 1.782 58.210 56.400 0.047 0.000 0.806 190 E CB -0.678 29.100 29.700 0.130 0.000 0.738 190 E HN 0.282 nan 8.360 nan 0.000 0.459 191 V N 1.623 121.542 119.914 0.008 0.000 2.295 191 V HA -0.238 3.929 4.120 0.078 0.000 0.246 191 V C 2.347 178.443 176.094 0.003 0.000 1.049 191 V CA 2.285 64.589 62.300 0.007 0.000 1.024 191 V CB -0.531 31.295 31.823 0.005 0.000 0.648 191 V HN 0.256 nan 8.190 nan 0.000 0.447 192 K N -0.829 119.565 120.400 -0.010 0.000 2.211 192 K HA -0.098 4.268 4.320 0.078 0.000 0.203 192 K C 1.806 178.405 176.600 -0.001 0.000 1.050 192 K CA 1.449 57.731 56.287 -0.008 0.000 0.945 192 K CB -0.284 32.205 32.500 -0.018 0.000 0.732 192 K HN 0.427 nan 8.250 nan 0.000 0.451 193 C N 1.216 120.517 119.300 0.003 0.000 2.791 193 C HA 0.143 4.650 4.460 0.078 0.000 0.270 193 C C 0.802 175.812 174.990 0.033 0.000 1.257 193 C CA -0.785 58.244 59.018 0.018 0.000 1.699 193 C CB -0.769 26.983 27.740 0.019 0.000 1.904 193 C HN 0.274 nan 8.230 nan 0.000 0.603 194 K N 2.393 122.811 120.400 0.030 0.000 2.416 194 K HA 0.172 4.538 4.320 0.078 0.000 0.283 194 K C -2.288 174.338 176.600 0.043 0.000 1.037 194 K CA -0.816 55.496 56.287 0.041 0.000 0.995 194 K CB 0.503 33.023 32.500 0.032 0.000 0.938 194 K HN 0.106 nan 8.250 nan 0.000 0.475 195 P HA -0.037 nan 4.420 nan 0.000 0.270 195 P C -1.276 176.078 177.300 0.091 0.000 1.223 195 P CA -0.136 63.009 63.100 0.075 0.000 0.785 195 P CB 0.383 32.163 31.700 0.133 0.000 0.923 196 K N 1.140 121.602 120.400 0.104 0.000 2.276 196 K HA 0.177 4.544 4.320 0.078 0.000 0.283 196 K C 0.484 177.178 176.600 0.157 0.000 1.044 196 K CA -0.571 55.777 56.287 0.101 0.000 0.944 196 K CB 0.597 33.138 32.500 0.068 0.000 1.012 196 K HN 0.042 nan 8.250 nan 0.000 0.472 197 V N 3.497 123.448 119.914 0.061 0.000 2.343 197 V HA -0.153 4.014 4.120 0.078 0.000 0.247 197 V C 1.807 177.877 176.094 -0.039 0.000 1.051 197 V CA 2.175 64.476 62.300 0.002 0.000 1.036 197 V CB -0.536 31.254 31.823 -0.055 0.000 0.654 197 V HN 1.062 nan 8.190 nan 0.000 0.451 198 G N -1.244 107.546 108.800 -0.017 0.000 3.440 198 G HA2 0.012 4.019 3.960 0.078 0.000 0.263 198 G HA3 0.012 4.019 3.960 0.078 0.000 0.263 198 G C 0.907 175.796 174.900 -0.018 0.000 1.236 198 G CA 0.226 45.297 45.100 -0.048 0.000 0.927 198 G HN 0.680 nan 8.290 nan 0.000 0.530 199 Y N -0.853 119.437 120.300 -0.017 0.000 2.314 199 Y HA 0.068 4.664 4.550 0.077 0.000 0.293 199 Y C 2.190 178.087 175.900 -0.006 0.000 1.129 199 Y CA 1.023 59.116 58.100 -0.012 0.000 1.201 199 Y CB -0.223 38.233 38.460 -0.006 0.000 0.999 199 Y HN 0.194 nan 8.280 nan 0.000 0.541 200 M N 1.264 120.607 119.600 -0.429 0.000 2.229 200 M HA -0.055 4.472 4.480 0.078 0.000 0.264 200 M C 1.758 178.009 176.300 -0.081 0.000 1.063 200 M CA 1.631 56.764 55.300 -0.278 0.000 1.114 200 M CB -0.384 31.985 32.600 -0.385 0.000 1.387 200 M HN 0.230 nan 8.290 nan 0.000 0.420 201 K N -0.571 119.784 120.400 -0.075 0.000 2.211 201 K HA -0.102 4.265 4.320 0.078 0.000 0.203 201 K C 1.303 177.902 176.600 -0.003 0.000 1.050 201 K CA 1.035 57.300 56.287 -0.036 0.000 0.945 201 K CB -0.036 32.440 32.500 -0.041 0.000 0.732 201 K HN 0.325 nan 8.250 nan 0.000 0.451 202 K N 0.572 120.986 120.400 0.023 0.000 2.417 202 K HA 0.069 4.436 4.320 0.078 0.000 0.196 202 K C -0.037 176.594 176.600 0.053 0.000 1.023 202 K CA 0.103 56.412 56.287 0.036 0.000 1.122 202 K CB 0.519 33.046 32.500 0.044 0.000 0.850 202 K HN 0.017 nan 8.250 nan 0.000 0.521 203 Q N 0.668 120.508 119.800 0.066 0.000 2.368 203 Q HA 0.135 4.522 4.340 0.078 0.000 0.256 203 Q C -2.071 173.955 176.000 0.043 0.000 0.980 203 Q CA -1.755 54.093 55.803 0.075 0.000 0.887 203 Q CB 1.515 30.330 28.738 0.129 0.000 1.221 203 Q HN -0.005 nan 8.270 nan 0.000 0.458 204 P HA -0.096 nan 4.420 nan 0.000 0.218 204 P C 0.472 177.785 177.300 0.022 0.000 1.149 204 P CA 1.118 64.231 63.100 0.021 0.000 0.817 204 P CB 0.539 32.249 31.700 0.017 0.000 0.785 205 D N -1.600 118.819 120.400 0.032 0.000 2.479 205 D HA 0.129 4.815 4.640 0.078 0.000 0.216 205 D C 0.408 176.730 176.300 0.037 0.000 1.110 205 D CA -0.122 53.897 54.000 0.030 0.000 0.841 205 D CB 0.365 41.184 40.800 0.031 0.000 1.040 205 D HN 0.147 nan 8.370 nan 0.000 0.505 206 I N -1.077 119.523 120.570 0.050 0.000 2.646 206 I HA 0.648 4.864 4.170 0.078 0.000 0.299 206 I C -0.178 175.966 176.117 0.044 0.000 1.036 206 I CA -0.745 60.589 61.300 0.057 0.000 1.074 206 I CB 2.183 40.237 38.000 0.090 0.000 1.258 206 I HN -0.190 nan 8.210 nan 0.000 0.430 207 T N -0.180 114.394 114.554 0.034 0.000 2.940 207 T HA 0.394 4.791 4.350 0.078 0.000 0.288 207 T C 0.646 175.352 174.700 0.011 0.000 1.045 207 T CA -0.840 61.266 62.100 0.010 0.000 1.018 207 T CB 1.410 70.281 68.868 0.005 0.000 1.151 207 T HN 0.635 nan 8.240 nan 0.000 0.529 208 N N 0.777 119.468 118.700 -0.015 0.000 2.149 208 N HA -0.150 4.637 4.740 0.078 0.000 0.188 208 N C 2.056 177.586 175.510 0.033 0.000 1.019 208 N CA 1.604 54.650 53.050 -0.007 0.000 0.857 208 N CB -0.591 37.880 38.487 -0.027 0.000 0.997 208 N HN 0.702 nan 8.380 nan 0.000 0.426 209 S N 0.999 116.714 115.700 0.026 0.000 2.356 209 S HA -0.066 4.450 4.470 0.078 0.000 0.223 209 S C 2.016 176.648 174.600 0.054 0.000 1.032 209 S CA 0.890 59.113 58.200 0.039 0.000 1.005 209 S CB -0.066 63.145 63.200 0.017 0.000 0.867 209 S HN 0.210 nan 8.310 nan 0.000 0.449 210 M N 0.802 120.430 119.600 0.047 0.000 2.117 210 M HA -0.085 4.441 4.480 0.078 0.000 0.262 210 M C 2.610 178.955 176.300 0.075 0.000 1.065 210 M CA 1.678 57.009 55.300 0.052 0.000 1.114 210 M CB -0.622 32.007 32.600 0.047 0.000 1.361 210 M HN 0.375 nan 8.290 nan 0.000 0.408 211 R N 0.951 121.504 120.500 0.087 0.000 2.081 211 R HA -0.119 4.268 4.340 0.078 0.000 0.235 211 R C 2.214 178.582 176.300 0.113 0.000 1.131 211 R CA 1.602 57.769 56.100 0.112 0.000 0.960 211 R CB -0.270 30.105 30.300 0.126 0.000 0.856 211 R HN 0.355 nan 8.270 nan 0.000 0.436 212 A N 1.293 124.178 122.820 0.108 0.000 1.908 212 A HA -0.167 4.200 4.320 0.078 0.000 0.218 212 A C 2.163 179.825 177.584 0.131 0.000 1.181 212 A CA 1.561 53.674 52.037 0.126 0.000 0.627 212 A CB -0.517 18.581 19.000 0.165 0.000 0.818 212 A HN 0.377 nan 8.150 nan 0.000 0.445 213 I N -0.984 119.658 120.570 0.120 0.000 2.142 213 I HA -0.254 3.962 4.170 0.078 0.000 0.240 213 I C 2.452 178.670 176.117 0.169 0.000 1.078 213 I CA 1.423 62.797 61.300 0.124 0.000 1.343 213 I CB -0.362 37.684 38.000 0.078 0.000 1.046 213 I HN 0.423 nan 8.210 nan 0.000 0.405 214 L N 0.557 121.875 121.223 0.157 0.000 1.990 214 L HA -0.209 4.178 4.340 0.078 0.000 0.213 214 L C 2.431 179.474 176.870 0.287 0.000 1.072 214 L CA 1.908 56.886 54.840 0.231 0.000 0.755 214 L CB -0.492 41.672 42.059 0.175 0.000 0.889 214 L HN -0.005 nan 8.230 nan 0.000 0.432 215 V N -0.262 119.759 119.914 0.178 0.000 2.407 215 V HA -0.305 3.861 4.120 0.078 0.000 0.248 215 V C 2.298 178.455 176.094 0.105 0.000 1.055 215 V CA 1.973 64.342 62.300 0.116 0.000 1.049 215 V CB -0.833 31.026 31.823 0.060 0.000 0.662 215 V HN 0.578 nan 8.190 nan 0.000 0.455 216 D N -1.218 119.260 120.400 0.130 0.000 2.117 216 D HA -0.259 4.428 4.640 0.078 0.000 0.197 216 D C 1.859 178.260 176.300 0.170 0.000 0.987 216 D CA 1.510 55.582 54.000 0.119 0.000 0.829 216 D CB -0.206 40.672 40.800 0.130 0.000 0.961 216 D HN 0.561 nan 8.370 nan 0.000 0.460 217 W N 0.838 122.167 121.300 0.049 0.000 2.358 217 W HA -0.070 4.643 4.660 0.089 0.000 0.303 217 W C 1.721 178.281 176.519 0.069 0.000 1.208 217 W CA 1.125 58.506 57.345 0.059 0.000 1.274 217 W CB -0.410 29.088 29.460 0.063 0.000 1.138 217 W HN 0.009 nan 8.180 nan 0.000 0.515 218 L N -0.099 121.120 121.223 -0.007 0.000 2.079 218 L HA -0.261 4.126 4.340 0.078 0.000 0.210 218 L C 2.285 179.060 176.870 -0.159 0.000 1.081 218 L CA 1.355 56.080 54.840 -0.191 0.000 0.752 218 L CB -1.261 40.791 42.059 -0.012 0.000 0.896 218 L HN -0.126 nan 8.230 nan 0.000 0.433 219 V N -0.206 119.667 119.914 -0.068 0.000 2.287 219 V HA -0.298 3.869 4.120 0.078 0.000 0.248 219 V C 2.374 178.433 176.094 -0.058 0.000 1.053 219 V CA 1.865 64.141 62.300 -0.041 0.000 1.027 219 V CB -0.513 31.309 31.823 -0.001 0.000 0.646 219 V HN 0.465 nan 8.190 nan 0.000 0.447 220 E N -0.152 119.998 120.200 -0.083 0.000 2.051 220 E HA -0.184 4.212 4.350 0.078 0.000 0.192 220 E C 2.294 178.808 176.600 -0.143 0.000 0.991 220 E CA 1.567 57.915 56.400 -0.087 0.000 0.799 220 E CB -0.258 29.410 29.700 -0.053 0.000 0.748 220 E HN 0.446 nan 8.360 nan 0.000 0.449 221 V N 0.952 120.679 119.914 -0.311 0.000 2.252 221 V HA -0.291 3.875 4.120 0.078 0.000 0.249 221 V C 2.399 178.472 176.094 -0.034 0.000 1.056 221 V CA 2.188 64.340 62.300 -0.246 0.000 1.022 221 V CB -1.187 30.337 31.823 -0.499 0.000 0.641 221 V HN 0.460 nan 8.190 nan 0.000 0.445 222 G N -0.744 108.028 108.800 -0.047 0.000 2.469 222 G HA2 -0.274 3.733 3.960 0.078 0.000 0.219 222 G HA3 -0.274 3.733 3.960 0.078 0.000 0.219 222 G C 1.476 176.400 174.900 0.041 0.000 1.150 222 G CA 0.936 46.051 45.100 0.026 0.000 0.763 222 G HN 0.504 nan 8.290 nan 0.000 0.561 223 E N 0.360 120.565 120.200 0.009 0.000 2.038 223 E HA -0.172 4.225 4.350 0.078 0.000 0.195 223 E C 2.395 178.978 176.600 -0.028 0.000 1.000 223 E CA 1.546 57.948 56.400 0.002 0.000 0.803 223 E CB -0.251 29.444 29.700 -0.009 0.000 0.750 223 E HN 0.561 nan 8.360 nan 0.000 0.448 224 E N -0.161 120.007 120.200 -0.054 0.000 2.106 224 E HA -0.153 4.244 4.350 0.078 0.000 0.192 224 E C 1.188 177.580 176.600 -0.347 0.000 0.984 224 E CA 1.091 57.383 56.400 -0.181 0.000 0.806 224 E CB -0.193 29.405 29.700 -0.170 0.000 0.750 224 E HN 0.303 nan 8.360 nan 0.000 0.458 225 Y N 0.012 120.267 120.300 -0.075 0.000 2.458 225 Y HA 0.333 4.880 4.550 -0.005 0.000 0.256 225 Y C -0.123 175.759 175.900 -0.030 0.000 1.159 225 Y CA -0.085 57.972 58.100 -0.072 0.000 1.261 225 Y CB 0.378 38.760 38.460 -0.130 0.000 1.119 225 Y HN -0.163 nan 8.280 nan 0.000 0.524 226 K N 0.806 121.243 120.400 0.061 0.000 3.257 226 K HA -0.198 4.168 4.320 0.078 0.000 0.270 226 K C -0.859 175.794 176.600 0.088 0.000 0.984 226 K CA 0.205 56.524 56.287 0.054 0.000 0.739 226 K CB -1.787 30.726 32.500 0.021 0.000 1.351 226 K HN 0.322 nan 8.250 nan 0.000 0.463 227 L N 0.912 122.198 121.223 0.105 0.000 2.421 227 L HA 0.197 4.584 4.340 0.078 0.000 0.263 227 L C 1.188 178.124 176.870 0.110 0.000 1.122 227 L CA -1.021 53.886 54.840 0.112 0.000 0.804 227 L CB 0.558 42.686 42.059 0.115 0.000 1.150 227 L HN 0.141 nan 8.230 nan 0.000 0.457 228 Q N 1.140 121.006 119.800 0.111 0.000 2.395 228 Q HA 0.000 4.387 4.340 0.078 0.000 0.271 228 Q C 0.598 176.686 176.000 0.146 0.000 1.026 228 Q CA 0.065 55.941 55.803 0.121 0.000 0.900 228 Q CB 0.330 29.132 28.738 0.106 0.000 1.266 228 Q HN 0.454 nan 8.270 nan 0.000 0.430 229 N N 1.640 120.451 118.700 0.186 0.000 2.166 229 N HA -0.191 4.596 4.740 0.078 0.000 0.186 229 N C 1.387 177.060 175.510 0.271 0.000 1.019 229 N CA 1.085 54.282 53.050 0.246 0.000 0.856 229 N CB 0.010 38.681 38.487 0.306 0.000 0.993 229 N HN 0.554 nan 8.380 nan 0.000 0.426 230 E N 0.515 120.818 120.200 0.171 0.000 2.097 230 E HA -0.139 4.257 4.350 0.078 0.000 0.196 230 E C 1.505 178.179 176.600 0.124 0.000 1.000 230 E CA 1.646 58.118 56.400 0.121 0.000 0.804 230 E CB -0.498 29.251 29.700 0.082 0.000 0.740 230 E HN 0.319 nan 8.360 nan 0.000 0.454 231 T N 1.276 115.900 114.554 0.117 0.000 2.684 231 T HA -0.154 4.243 4.350 0.078 0.000 0.267 231 T C 1.836 176.553 174.700 0.029 0.000 1.036 231 T CA 1.207 63.357 62.100 0.083 0.000 1.148 231 T CB -0.428 68.504 68.868 0.106 0.000 0.863 231 T HN 0.180 nan 8.240 nan 0.000 0.436 232 L N 0.545 121.800 121.223 0.055 0.000 1.990 232 L HA -0.228 4.158 4.340 0.078 0.000 0.213 232 L C 2.731 179.551 176.870 -0.083 0.000 1.072 232 L CA 1.901 56.729 54.840 -0.019 0.000 0.755 232 L CB -0.529 41.515 42.059 -0.025 0.000 0.889 232 L HN 0.458 nan 8.230 nan 0.000 0.432 233 H N -0.380 118.657 119.070 -0.055 0.000 2.387 233 H HA -0.185 4.416 4.556 0.075 0.000 0.299 233 H C 2.343 177.564 175.328 -0.177 0.000 1.099 233 H CA 1.772 57.773 56.048 -0.078 0.000 1.315 233 H CB -0.030 29.709 29.762 -0.038 0.000 1.380 233 H HN 0.402 nan 8.280 nan 0.000 0.513 234 L N 0.164 121.295 121.223 -0.153 0.000 2.027 234 L HA -0.121 4.266 4.340 0.078 0.000 0.206 234 L C 3.037 179.338 176.870 -0.947 0.000 1.074 234 L CA 0.863 55.371 54.840 -0.554 0.000 0.745 234 L CB -0.526 41.217 42.059 -0.527 0.000 0.898 234 L HN 0.189 nan 8.230 nan 0.000 0.433 235 A N -0.077 122.413 122.820 -0.551 0.000 1.892 235 A HA -0.203 4.164 4.320 0.078 0.000 0.218 235 A C 2.353 179.815 177.584 -0.204 0.000 1.188 235 A CA 2.251 54.083 52.037 -0.342 0.000 0.631 235 A CB -1.014 17.911 19.000 -0.124 0.000 0.822 235 A HN 0.206 nan 8.150 nan 0.000 0.447 236 V N 1.269 121.088 119.914 -0.158 0.000 2.295 236 V HA -0.297 3.870 4.120 0.078 0.000 0.246 236 V C 2.544 178.621 176.094 -0.029 0.000 1.049 236 V CA 2.164 64.427 62.300 -0.062 0.000 1.024 236 V CB -1.045 30.735 31.823 -0.072 0.000 0.648 236 V HN 0.809 nan 8.190 nan 0.000 0.447 237 N N -0.311 118.338 118.700 -0.085 0.000 2.094 237 N HA -0.243 4.543 4.740 0.078 0.000 0.191 237 N C 1.960 177.541 175.510 0.119 0.000 1.023 237 N CA 1.980 55.028 53.050 -0.003 0.000 0.857 237 N CB -0.182 38.282 38.487 -0.038 0.000 1.013 237 N HN 0.507 nan 8.380 nan 0.000 0.426 238 Y N 1.347 121.635 120.300 -0.021 0.000 2.163 238 Y HA -0.008 4.587 4.550 0.074 0.000 0.288 238 Y C 2.518 178.415 175.900 -0.005 0.000 1.136 238 Y CA 0.257 58.336 58.100 -0.036 0.000 1.147 238 Y CB -0.868 37.542 38.460 -0.083 0.000 0.987 238 Y HN 0.036 nan 8.280 nan 0.000 0.509 239 I N -0.021 120.636 120.570 0.146 0.000 2.127 239 I HA -0.309 3.908 4.170 0.078 0.000 0.241 239 I C 2.084 178.256 176.117 0.091 0.000 1.075 239 I CA 1.735 63.093 61.300 0.096 0.000 1.334 239 I CB -0.391 37.655 38.000 0.077 0.000 1.040 239 I HN 0.095 nan 8.210 nan 0.000 0.405 240 D N 0.588 121.033 120.400 0.074 0.000 2.117 240 D HA -0.141 4.545 4.640 0.078 0.000 0.197 240 D C 2.383 178.597 176.300 -0.143 0.000 0.987 240 D CA 1.198 55.203 54.000 0.008 0.000 0.829 240 D CB -0.178 40.713 40.800 0.151 0.000 0.961 240 D HN 0.247 nan 8.370 nan 0.000 0.460 241 R N -0.631 119.866 120.500 -0.004 0.000 2.092 241 R HA -0.087 4.300 4.340 0.078 0.000 0.231 241 R C 2.238 178.507 176.300 -0.052 0.000 1.119 241 R CA 0.651 56.739 56.100 -0.020 0.000 0.970 241 R CB -0.338 29.992 30.300 0.051 0.000 0.864 241 R HN 0.161 nan 8.270 nan 0.000 0.440 242 F N 1.122 120.989 119.950 -0.139 0.000 2.113 242 F HA -0.121 4.455 4.527 0.082 0.000 0.297 242 F C 1.751 177.427 175.800 -0.208 0.000 1.103 242 F CA 1.383 59.298 58.000 -0.141 0.000 1.248 242 F CB -0.066 38.874 39.000 -0.099 0.000 0.999 242 F HN -0.090 nan 8.300 nan 0.000 0.475 243 L N -0.596 120.536 121.223 -0.152 0.000 2.362 243 L HA -0.170 4.216 4.340 0.078 0.000 0.219 243 L C 2.256 178.752 176.870 -0.624 0.000 1.134 243 L CA 0.893 55.503 54.840 -0.383 0.000 0.807 243 L CB -0.791 40.996 42.059 -0.453 0.000 0.927 243 L HN 0.109 nan 8.230 nan 0.000 0.447 244 S N -0.514 114.815 115.700 -0.618 0.000 2.447 244 S HA -0.104 4.413 4.470 0.078 0.000 0.233 244 S C 2.001 176.482 174.600 -0.198 0.000 1.006 244 S CA 1.420 59.405 58.200 -0.358 0.000 0.957 244 S CB 0.047 63.119 63.200 -0.213 0.000 0.773 244 S HN 0.649 nan 8.310 nan 0.000 0.507 245 S N -0.817 114.729 115.700 -0.258 0.000 2.619 245 S HA 0.360 4.877 4.470 0.078 0.000 0.238 245 S C 0.370 174.807 174.600 -0.272 0.000 1.068 245 S CA -0.339 57.728 58.200 -0.222 0.000 0.926 245 S CB 0.102 63.179 63.200 -0.206 0.000 0.864 245 S HN 0.119 nan 8.310 nan 0.000 0.493 246 M N 2.826 122.170 119.600 -0.426 0.000 2.157 246 M HA 0.487 5.014 4.480 0.078 0.000 0.354 246 M C -0.156 176.017 176.300 -0.213 0.000 1.170 246 M CA -0.347 54.696 55.300 -0.427 0.000 1.060 246 M CB 0.931 32.983 32.600 -0.914 0.000 1.615 246 M HN 0.222 nan 8.290 nan 0.000 0.460 247 S N 3.058 118.691 115.700 -0.112 0.000 2.499 247 S HA 0.583 5.100 4.470 0.078 0.000 0.275 247 S C -0.595 174.010 174.600 0.008 0.000 1.257 247 S CA -0.509 57.673 58.200 -0.030 0.000 1.050 247 S CB 0.245 63.433 63.200 -0.019 0.000 0.937 247 S HN 0.498 nan 8.310 nan 0.000 0.490 248 V N 6.713 126.657 119.914 0.050 0.000 2.638 248 V HA 0.415 4.582 4.120 0.078 0.000 0.306 248 V C -0.101 176.033 176.094 0.068 0.000 1.052 248 V CA -0.873 61.475 62.300 0.081 0.000 0.885 248 V CB 1.745 33.652 31.823 0.139 0.000 0.999 248 V HN 0.821 nan 8.190 nan 0.000 0.424 249 L N 4.381 125.639 121.223 0.058 0.000 2.436 249 L HA 0.381 4.767 4.340 0.078 0.000 0.265 249 L C 2.016 178.920 176.870 0.056 0.000 1.168 249 L CA -0.346 54.525 54.840 0.050 0.000 0.815 249 L CB 0.647 42.731 42.059 0.043 0.000 1.109 249 L HN 0.847 nan 8.230 nan 0.000 0.462 250 R N 1.635 122.163 120.500 0.047 0.000 2.105 250 R HA -0.116 4.271 4.340 0.078 0.000 0.239 250 R C 1.621 177.950 176.300 0.048 0.000 1.135 250 R CA 1.481 57.607 56.100 0.043 0.000 0.967 250 R CB -0.839 29.478 30.300 0.028 0.000 0.861 250 R HN 0.828 nan 8.270 nan 0.000 0.442 251 G N 0.948 109.778 108.800 0.050 0.000 2.498 251 G HA2 -0.168 3.839 3.960 0.078 0.000 0.219 251 G HA3 -0.168 3.839 3.960 0.078 0.000 0.219 251 G C 1.230 176.226 174.900 0.161 0.000 1.119 251 G CA 0.376 45.517 45.100 0.070 0.000 0.766 251 G HN 0.199 nan 8.290 nan 0.000 0.552 252 K N -0.566 119.909 120.400 0.124 0.000 2.373 252 K HA 0.258 4.625 4.320 0.078 0.000 0.200 252 K C 1.895 178.512 176.600 0.028 0.000 1.054 252 K CA -0.425 55.920 56.287 0.096 0.000 1.065 252 K CB 0.166 32.698 32.500 0.053 0.000 0.886 252 K HN 0.268 nan 8.250 nan 0.000 0.546 253 L N 2.222 123.480 121.223 0.059 0.000 2.042 253 L HA -0.168 4.219 4.340 0.078 0.000 0.210 253 L C 2.347 179.228 176.870 0.018 0.000 1.076 253 L CA 1.983 56.850 54.840 0.045 0.000 0.749 253 L CB -0.471 41.625 42.059 0.061 0.000 0.893 253 L HN 0.240 nan 8.230 nan 0.000 0.432 254 Q N -1.377 118.444 119.800 0.035 0.000 2.124 254 Q HA -0.223 4.164 4.340 0.078 0.000 0.202 254 Q C 2.208 178.178 176.000 -0.050 0.000 0.977 254 Q CA 1.700 57.511 55.803 0.013 0.000 0.850 254 Q CB -0.192 28.535 28.738 -0.017 0.000 0.901 254 Q HN 0.506 nan 8.270 nan 0.000 0.429 255 L N -0.080 120.928 121.223 -0.360 0.000 2.017 255 L HA -0.152 4.235 4.340 0.078 0.000 0.208 255 L C 2.132 178.793 176.870 -0.349 0.000 1.073 255 L CA 1.484 55.901 54.840 -0.704 0.000 0.745 255 L CB -0.747 40.642 42.059 -1.116 0.000 0.894 255 L HN 0.094 nan 8.230 nan 0.000 0.432 256 V N 0.365 120.110 119.914 -0.282 0.000 2.231 256 V HA -0.312 3.855 4.120 0.078 0.000 0.248 256 V C 2.649 178.616 176.094 -0.211 0.000 1.054 256 V CA 2.073 64.176 62.300 -0.328 0.000 1.015 256 V CB -1.898 29.758 31.823 -0.278 0.000 0.638 256 V HN 0.636 nan 8.190 nan 0.000 0.444 257 G N -0.638 108.128 108.800 -0.056 0.000 2.476 257 G HA2 -0.279 3.727 3.960 0.078 0.000 0.218 257 G HA3 -0.279 3.727 3.960 0.078 0.000 0.218 257 G C 1.672 176.635 174.900 0.105 0.000 1.164 257 G CA 1.716 46.861 45.100 0.075 0.000 0.768 257 G HN 0.498 nan 8.290 nan 0.000 0.560 258 T N 1.730 116.368 114.554 0.139 0.000 2.674 258 T HA 0.009 4.406 4.350 0.078 0.000 0.265 258 T C 2.842 177.459 174.700 -0.137 0.000 1.039 258 T CA 1.677 63.862 62.100 0.141 0.000 1.150 258 T CB -0.520 68.487 68.868 0.232 0.000 0.864 258 T HN 0.392 nan 8.240 nan 0.000 0.427 259 A N 1.670 124.378 122.820 -0.187 0.000 1.917 259 A HA 0.033 4.400 4.320 0.078 0.000 0.219 259 A C 2.671 180.115 177.584 -0.234 0.000 1.182 259 A CA 2.116 54.000 52.037 -0.255 0.000 0.633 259 A CB -1.261 17.580 19.000 -0.266 0.000 0.819 259 A HN 0.527 nan 8.150 nan 0.000 0.448 260 A N -1.146 121.576 122.820 -0.162 0.000 1.883 260 A HA -0.177 4.190 4.320 0.078 0.000 0.217 260 A C 2.204 179.789 177.584 0.003 0.000 1.186 260 A CA 2.453 54.480 52.037 -0.017 0.000 0.624 260 A CB -0.532 18.483 19.000 0.025 0.000 0.822 260 A HN 0.564 nan 8.150 nan 0.000 0.444 261 M N -0.731 118.823 119.600 -0.077 0.000 2.159 261 M HA -0.081 4.446 4.480 0.078 0.000 0.263 261 M C 1.879 178.039 176.300 -0.234 0.000 1.063 261 M CA 1.646 56.907 55.300 -0.064 0.000 1.110 261 M CB -0.661 31.975 32.600 0.061 0.000 1.374 261 M HN 0.394 nan 8.290 nan 0.000 0.411 262 L N -0.305 120.505 121.223 -0.689 0.000 2.042 262 L HA -0.156 4.231 4.340 0.078 0.000 0.210 262 L C 2.026 178.739 176.870 -0.261 0.000 1.076 262 L CA 1.909 56.236 54.840 -0.855 0.000 0.749 262 L CB -0.774 40.732 42.059 -0.922 0.000 0.893 262 L HN 0.415 nan 8.230 nan 0.000 0.432 263 L N -0.701 120.434 121.223 -0.146 0.000 2.056 263 L HA -0.155 4.231 4.340 0.078 0.000 0.207 263 L C 2.705 179.682 176.870 0.178 0.000 1.078 263 L CA 1.090 55.928 54.840 -0.003 0.000 0.749 263 L CB -0.897 41.118 42.059 -0.073 0.000 0.901 263 L HN 0.409 nan 8.230 nan 0.000 0.433 264 A N -0.251 122.703 122.820 0.223 0.000 1.865 264 A HA -0.240 4.127 4.320 0.078 0.000 0.217 264 A C 2.498 180.205 177.584 0.204 0.000 1.191 264 A CA 2.304 54.467 52.037 0.210 0.000 0.623 264 A CB -0.814 18.202 19.000 0.028 0.000 0.826 264 A HN 0.405 nan 8.150 nan 0.000 0.444 265 S N -0.034 115.756 115.700 0.149 0.000 2.359 265 S HA -0.232 4.285 4.470 0.078 0.000 0.223 265 S C 1.951 176.643 174.600 0.154 0.000 1.039 265 S CA 1.865 60.168 58.200 0.171 0.000 1.042 265 S CB -0.359 62.986 63.200 0.241 0.000 0.915 265 S HN 0.624 nan 8.310 nan 0.000 0.439 266 K N -0.036 120.445 120.400 0.134 0.000 2.103 266 K HA -0.092 4.274 4.320 0.078 0.000 0.207 266 K C 1.884 178.568 176.600 0.139 0.000 1.048 266 K CA 1.431 57.787 56.287 0.115 0.000 0.930 266 K CB -0.284 32.269 32.500 0.088 0.000 0.716 266 K HN 0.317 nan 8.250 nan 0.000 0.444 267 F N 1.552 121.538 119.950 0.060 0.000 2.084 267 F HA -0.175 4.397 4.527 0.075 0.000 0.296 267 F C 2.329 178.158 175.800 0.049 0.000 1.111 267 F CA 1.602 59.642 58.000 0.066 0.000 1.224 267 F CB 0.126 39.195 39.000 0.115 0.000 0.991 267 F HN -0.073 nan 8.300 nan 0.000 0.471 268 E N 0.074 120.418 120.200 0.240 0.000 2.276 268 E HA 0.016 4.413 4.350 0.078 0.000 0.193 268 E C 0.174 176.797 176.600 0.038 0.000 0.983 268 E CA 0.262 56.749 56.400 0.145 0.000 0.861 268 E CB -0.059 29.782 29.700 0.235 0.000 0.817 268 E HN 0.249 nan 8.360 nan 0.000 0.485 269 E N 0.223 120.453 120.200 0.049 0.000 2.266 269 E HA 0.133 4.530 4.350 0.078 0.000 0.277 269 E C 1.206 177.770 176.600 -0.060 0.000 1.018 269 E CA -0.223 56.191 56.400 0.023 0.000 0.840 269 E CB 1.364 31.112 29.700 0.081 0.000 1.082 269 E HN 0.153 nan 8.360 nan 0.000 0.395 270 I N 1.010 121.499 120.570 -0.136 0.000 2.163 270 I HA -0.245 3.972 4.170 0.078 0.000 0.240 270 I C 0.360 176.194 176.117 -0.472 0.000 1.081 270 I CA 1.324 62.410 61.300 -0.358 0.000 1.353 270 I CB -0.057 37.643 38.000 -0.500 0.000 1.054 270 I HN 0.374 nan 8.210 nan 0.000 0.407 271 Y N 2.181 122.500 120.300 0.032 0.000 2.712 271 Y HA 0.368 4.957 4.550 0.066 0.000 0.328 271 Y C -2.200 173.735 175.900 0.058 0.000 0.995 271 Y CA -3.666 54.458 58.100 0.039 0.000 1.283 271 Y CB -0.412 38.068 38.460 0.034 0.000 1.092 271 Y HN -0.002 nan 8.280 nan 0.000 0.519 272 P HA 0.134 nan 4.420 nan 0.000 0.271 272 P C -2.467 174.932 177.300 0.164 0.000 1.216 272 P CA -1.224 61.979 63.100 0.172 0.000 0.776 272 P CB 0.626 32.420 31.700 0.157 0.000 0.881 273 P HA 0.059 nan 4.420 nan 0.000 0.269 273 P C 0.099 177.456 177.300 0.095 0.000 1.215 273 P CA 0.045 63.139 63.100 -0.010 0.000 0.780 273 P CB 0.621 32.061 31.700 -0.435 0.000 0.898 274 E N 0.726 120.962 120.200 0.061 0.000 2.371 274 E HA 0.092 4.489 4.350 0.078 0.000 0.257 274 E C 0.715 177.428 176.600 0.188 0.000 1.134 274 E CA -0.938 55.532 56.400 0.117 0.000 0.919 274 E CB 0.393 30.139 29.700 0.076 0.000 1.025 274 E HN 0.050 nan 8.360 nan 0.000 0.438 275 V N 1.913 121.942 119.914 0.191 0.000 2.278 275 V HA -0.380 3.787 4.120 0.078 0.000 0.251 275 V C 2.458 178.675 176.094 0.205 0.000 1.062 275 V CA 2.728 65.156 62.300 0.213 0.000 1.038 275 V CB -1.235 30.658 31.823 0.117 0.000 0.646 275 V HN 0.897 nan 8.190 nan 0.000 0.447 276 A N -0.621 122.281 122.820 0.136 0.000 1.948 276 A HA -0.320 4.047 4.320 0.078 0.000 0.220 276 A C 2.179 179.844 177.584 0.135 0.000 1.177 276 A CA 2.294 54.405 52.037 0.123 0.000 0.636 276 A CB -0.571 18.479 19.000 0.083 0.000 0.815 276 A HN 0.641 nan 8.150 nan 0.000 0.449 277 E N -1.713 118.528 120.200 0.068 0.000 2.274 277 E HA -0.071 4.325 4.350 0.078 0.000 0.194 277 E C 1.425 177.966 176.600 -0.098 0.000 0.996 277 E CA 0.749 57.139 56.400 -0.016 0.000 0.840 277 E CB -0.172 29.437 29.700 -0.152 0.000 0.772 277 E HN 0.713 nan 8.360 nan 0.000 0.491 278 F N -0.542 119.404 119.950 -0.008 0.000 2.206 278 F HA -0.137 4.444 4.527 0.090 0.000 0.298 278 F C 2.075 177.959 175.800 0.140 0.000 1.090 278 F CA 0.540 58.554 58.000 0.023 0.000 1.323 278 F CB -0.181 38.817 39.000 -0.004 0.000 1.028 278 F HN -0.092 nan 8.300 nan 0.000 0.492 279 V N -0.830 119.272 119.914 0.314 0.000 2.407 279 V HA -0.334 3.833 4.120 0.078 0.000 0.248 279 V C 2.043 178.290 176.094 0.254 0.000 1.055 279 V CA 1.909 64.368 62.300 0.265 0.000 1.049 279 V CB -0.998 30.951 31.823 0.209 0.000 0.662 279 V HN 0.425 nan 8.190 nan 0.000 0.455 280 Y N 1.889 122.273 120.300 0.140 0.000 2.242 280 Y HA -0.183 4.416 4.550 0.082 0.000 0.291 280 Y C 2.089 178.090 175.900 0.168 0.000 1.137 280 Y CA 1.896 60.072 58.100 0.128 0.000 1.181 280 Y CB -0.176 38.347 38.460 0.107 0.000 0.989 280 Y HN 0.403 nan 8.280 nan 0.000 0.527 281 I N -1.049 119.648 120.570 0.211 0.000 3.444 281 I HA 0.019 4.235 4.170 0.078 0.000 0.287 281 I C 1.627 177.977 176.117 0.388 0.000 1.302 281 I CA 1.238 62.678 61.300 0.233 0.000 1.368 281 I CB -1.098 37.084 38.000 0.304 0.000 1.048 281 I HN 0.219 nan 8.210 nan 0.000 0.487 282 T N -3.528 111.196 114.554 0.284 0.000 3.235 282 T HA 0.165 4.562 4.350 0.078 0.000 0.251 282 T C 0.533 175.222 174.700 -0.019 0.000 1.060 282 T CA 0.018 62.229 62.100 0.185 0.000 0.949 282 T CB -0.895 68.144 68.868 0.286 0.000 1.020 282 T HN 0.330 nan 8.240 nan 0.000 0.564 283 D N 2.168 122.521 120.400 -0.078 0.000 2.792 283 D HA -0.167 4.520 4.640 0.078 0.000 0.231 283 D C -0.326 175.904 176.300 -0.118 0.000 1.160 283 D CA 1.205 55.111 54.000 -0.155 0.000 0.697 283 D CB -1.376 39.344 40.800 -0.133 0.000 1.070 283 D HN 0.576 nan 8.370 nan 0.000 0.426 284 D N -2.142 118.218 120.400 -0.067 0.000 2.689 284 D HA -0.202 4.484 4.640 0.078 0.000 0.237 284 D C 0.984 177.215 176.300 -0.116 0.000 1.148 284 D CA 1.251 55.228 54.000 -0.037 0.000 0.656 284 D CB -1.037 39.761 40.800 -0.004 0.000 1.050 284 D HN 0.421 nan 8.370 nan 0.000 0.426 285 T N -1.346 113.069 114.554 -0.232 0.000 2.851 285 T HA -0.099 4.297 4.350 0.078 0.000 0.262 285 T C 0.800 175.183 174.700 -0.528 0.000 1.043 285 T CA 1.102 62.907 62.100 -0.492 0.000 1.140 285 T CB 0.111 68.469 68.868 -0.849 0.000 0.872 285 T HN 0.268 nan 8.240 nan 0.000 0.446 286 Y N 1.051 121.352 120.300 0.002 0.000 2.587 286 Y HA 0.531 5.126 4.550 0.075 0.000 0.337 286 Y C 0.767 176.685 175.900 0.029 0.000 1.065 286 Y CA -1.766 56.341 58.100 0.012 0.000 1.126 286 Y CB 0.659 39.127 38.460 0.014 0.000 1.279 286 Y HN -0.081 nan 8.280 nan 0.000 0.489 287 T N -2.281 112.393 114.554 0.201 0.000 2.927 287 T HA 0.239 4.636 4.350 0.078 0.000 0.281 287 T C 1.042 175.814 174.700 0.120 0.000 0.998 287 T CA -0.900 61.276 62.100 0.126 0.000 1.019 287 T CB 1.489 70.409 68.868 0.087 0.000 1.061 287 T HN 0.677 nan 8.240 nan 0.000 0.518 288 K N 0.565 121.024 120.400 0.098 0.000 2.074 288 K HA -0.200 4.166 4.320 0.078 0.000 0.209 288 K C 2.126 178.761 176.600 0.058 0.000 1.048 288 K CA 2.031 58.368 56.287 0.084 0.000 0.926 288 K CB -0.411 32.136 32.500 0.077 0.000 0.713 288 K HN 0.769 nan 8.250 nan 0.000 0.444 289 K N 1.034 121.464 120.400 0.050 0.000 2.063 289 K HA -0.178 4.189 4.320 0.078 0.000 0.208 289 K C 2.037 178.649 176.600 0.019 0.000 1.048 289 K CA 1.749 58.055 56.287 0.032 0.000 0.928 289 K CB -0.125 32.393 32.500 0.030 0.000 0.713 289 K HN 0.213 nan 8.250 nan 0.000 0.442 290 Q N -0.041 119.779 119.800 0.033 0.000 2.079 290 Q HA -0.095 4.291 4.340 0.078 0.000 0.200 290 Q C 2.166 178.140 176.000 -0.045 0.000 0.974 290 Q CA 1.703 57.510 55.803 0.006 0.000 0.840 290 Q CB -0.003 28.768 28.738 0.055 0.000 0.898 290 Q HN 0.196 nan 8.270 nan 0.000 0.430 291 V N 0.784 120.685 119.914 -0.021 0.000 2.343 291 V HA -0.241 3.926 4.120 0.078 0.000 0.247 291 V C 2.129 178.185 176.094 -0.064 0.000 1.051 291 V CA 1.226 63.491 62.300 -0.058 0.000 1.036 291 V CB -0.418 31.408 31.823 0.004 0.000 0.654 291 V HN 0.272 nan 8.190 nan 0.000 0.451 292 L N -0.336 120.872 121.223 -0.024 0.000 2.046 292 L HA -0.098 4.289 4.340 0.078 0.000 0.208 292 L C 2.541 179.407 176.870 -0.008 0.000 1.077 292 L CA 1.798 56.631 54.840 -0.012 0.000 0.747 292 L CB -0.980 41.087 42.059 0.014 0.000 0.896 292 L HN 0.218 nan 8.230 nan 0.000 0.432 293 R N -1.765 118.720 120.500 -0.026 0.000 2.075 293 R HA -0.181 4.205 4.340 0.078 0.000 0.232 293 R C 2.150 178.423 176.300 -0.045 0.000 1.126 293 R CA 1.531 57.602 56.100 -0.047 0.000 0.963 293 R CB -0.334 29.928 30.300 -0.063 0.000 0.858 293 R HN 0.202 nan 8.270 nan 0.000 0.435 294 M N 1.068 120.620 119.600 -0.079 0.000 2.229 294 M HA -0.143 4.384 4.480 0.078 0.000 0.264 294 M C 1.898 178.113 176.300 -0.141 0.000 1.063 294 M CA 1.654 56.879 55.300 -0.126 0.000 1.114 294 M CB -0.132 32.346 32.600 -0.203 0.000 1.387 294 M HN 0.083 nan 8.290 nan 0.000 0.420 295 E N -1.342 118.788 120.200 -0.117 0.000 2.051 295 E HA -0.311 4.085 4.350 0.078 0.000 0.192 295 E C 2.048 178.588 176.600 -0.099 0.000 0.991 295 E CA 1.769 58.088 56.400 -0.135 0.000 0.799 295 E CB -0.412 29.220 29.700 -0.114 0.000 0.748 295 E HN 0.818 nan 8.360 nan 0.000 0.449 296 H N -0.284 118.706 119.070 -0.132 0.000 2.321 296 H HA -0.156 4.446 4.556 0.077 0.000 0.300 296 H C 2.298 177.555 175.328 -0.118 0.000 1.087 296 H CA 1.564 57.544 56.048 -0.114 0.000 1.319 296 H CB -0.041 29.692 29.762 -0.049 0.000 1.379 296 H HN 0.224 nan 8.280 nan 0.000 0.501 297 L N 0.347 121.683 121.223 0.187 0.000 1.989 297 L HA -0.160 4.227 4.340 0.078 0.000 0.211 297 L C 2.386 179.330 176.870 0.123 0.000 1.071 297 L CA 1.413 56.350 54.840 0.162 0.000 0.749 297 L CB -0.739 41.397 42.059 0.127 0.000 0.890 297 L HN 0.271 nan 8.230 nan 0.000 0.431 298 V N -0.320 119.587 119.914 -0.011 0.000 2.332 298 V HA -0.335 3.832 4.120 0.078 0.000 0.248 298 V C 2.584 178.582 176.094 -0.160 0.000 1.055 298 V CA 2.091 64.350 62.300 -0.070 0.000 1.038 298 V CB -0.597 31.019 31.823 -0.344 0.000 0.651 298 V HN 0.453 nan 8.190 nan 0.000 0.450 299 L N -0.181 120.842 121.223 -0.333 0.000 2.046 299 L HA -0.211 4.175 4.340 0.078 0.000 0.208 299 L C 2.618 179.170 176.870 -0.530 0.000 1.077 299 L CA 2.017 56.459 54.840 -0.663 0.000 0.747 299 L CB -0.609 40.816 42.059 -1.057 0.000 0.896 299 L HN 0.366 nan 8.230 nan 0.000 0.432 300 K N 0.287 120.535 120.400 -0.252 0.000 2.002 300 K HA -0.166 4.201 4.320 0.078 0.000 0.209 300 K C 1.989 178.573 176.600 -0.027 0.000 1.048 300 K CA 1.693 57.945 56.287 -0.059 0.000 0.930 300 K CB -0.068 32.470 32.500 0.063 0.000 0.714 300 K HN 0.082 nan 8.250 nan 0.000 0.438 301 V N 1.928 121.840 119.914 -0.003 0.000 2.343 301 V HA -0.218 3.948 4.120 0.078 0.000 0.247 301 V C 2.190 178.262 176.094 -0.037 0.000 1.051 301 V CA 1.534 63.823 62.300 -0.018 0.000 1.036 301 V CB -0.308 31.510 31.823 -0.008 0.000 0.654 301 V HN 0.344 nan 8.190 nan 0.000 0.451 302 L N 0.092 121.280 121.223 -0.059 0.000 2.599 302 L HA 0.311 4.697 4.340 0.078 0.000 0.230 302 L C 1.444 178.276 176.870 -0.063 0.000 1.141 302 L CA 0.512 55.298 54.840 -0.089 0.000 0.877 302 L CB -0.671 41.275 42.059 -0.188 0.000 1.009 302 L HN 0.390 nan 8.230 nan 0.000 0.447 303 A N -0.015 122.788 122.820 -0.028 0.000 2.704 303 A HA -0.290 4.077 4.320 0.078 0.000 0.299 303 A C 0.706 178.432 177.584 0.238 0.000 1.507 303 A CA 0.859 52.962 52.037 0.110 0.000 0.776 303 A CB -2.462 16.586 19.000 0.081 0.000 1.027 303 A HN 0.562 nan 8.150 nan 0.000 0.475 304 F N -2.440 117.451 119.950 -0.098 0.000 2.987 304 F HA -0.237 4.336 4.527 0.076 0.000 0.309 304 F C 0.470 176.207 175.800 -0.105 0.000 0.724 304 F CA 1.359 59.296 58.000 -0.106 0.000 1.079 304 F CB -1.327 37.633 39.000 -0.068 0.000 1.432 304 F HN 0.558 nan 8.300 nan 0.000 0.351 305 D N 2.118 122.529 120.400 0.019 0.000 2.455 305 D HA 0.255 4.942 4.640 0.078 0.000 0.234 305 D C 1.185 177.418 176.300 -0.112 0.000 1.224 305 D CA 0.134 54.129 54.000 -0.009 0.000 0.999 305 D CB 0.262 41.064 40.800 0.003 0.000 1.072 305 D HN 0.357 nan 8.370 nan 0.000 0.514 306 L N 0.300 121.428 121.223 -0.158 0.000 2.638 306 L HA 0.199 4.585 4.340 0.078 0.000 0.232 306 L C 1.309 177.907 176.870 -0.454 0.000 1.099 306 L CA -0.001 54.630 54.840 -0.349 0.000 0.883 306 L CB 0.352 42.127 42.059 -0.473 0.000 1.136 306 L HN 0.144 nan 8.230 nan 0.000 0.492 307 A N 1.458 124.108 122.820 -0.283 0.000 3.091 307 A HA 0.584 4.951 4.320 0.078 0.000 0.264 307 A C 0.632 178.190 177.584 -0.043 0.000 1.673 307 A CA -0.142 51.796 52.037 -0.165 0.000 1.362 307 A CB -0.641 18.474 19.000 0.192 0.000 1.137 307 A HN 0.205 nan 8.150 nan 0.000 0.617 308 A N 2.126 124.909 122.820 -0.062 0.000 2.309 308 A HA 0.699 5.066 4.320 0.078 0.000 0.298 308 A C -2.573 175.001 177.584 -0.017 0.000 1.165 308 A CA -1.695 50.335 52.037 -0.010 0.000 0.821 308 A CB 0.123 19.147 19.000 0.041 0.000 1.102 308 A HN 0.429 nan 8.150 nan 0.000 0.500 309 P HA 0.232 nan 4.420 nan 0.000 0.267 309 P C 0.065 177.391 177.300 0.044 0.000 1.200 309 P CA 0.344 63.435 63.100 -0.015 0.000 0.772 309 P CB 0.740 32.475 31.700 0.059 0.000 0.855 310 T N -1.404 113.158 114.554 0.014 0.000 2.907 310 T HA 0.458 4.854 4.350 0.078 0.000 0.290 310 T C 1.186 175.921 174.700 0.059 0.000 1.066 310 T CA -0.811 61.309 62.100 0.033 0.000 1.012 310 T CB 0.677 69.517 68.868 -0.047 0.000 1.184 310 T HN 0.104 nan 8.240 nan 0.000 0.522 311 I N 0.958 121.539 120.570 0.018 0.000 2.194 311 I HA -0.212 4.004 4.170 0.078 0.000 0.246 311 I C 2.269 178.303 176.117 -0.138 0.000 1.093 311 I CA 1.437 62.736 61.300 -0.002 0.000 1.355 311 I CB -0.488 37.511 38.000 -0.001 0.000 1.046 311 I HN 0.618 nan 8.210 nan 0.000 0.413 312 N N 0.502 119.000 118.700 -0.337 0.000 2.166 312 N HA -0.184 4.602 4.740 0.078 0.000 0.186 312 N C 1.791 177.147 175.510 -0.255 0.000 1.019 312 N CA 1.046 53.918 53.050 -0.296 0.000 0.856 312 N CB -0.176 38.123 38.487 -0.312 0.000 0.993 312 N HN 0.407 nan 8.380 nan 0.000 0.426 313 Q N -1.134 118.518 119.800 -0.246 0.000 2.170 313 Q HA -0.058 4.329 4.340 0.078 0.000 0.203 313 Q C 1.115 176.835 176.000 -0.468 0.000 0.976 313 Q CA 0.995 56.604 55.803 -0.323 0.000 0.858 313 Q CB -0.086 28.437 28.738 -0.359 0.000 0.907 313 Q HN 0.401 nan 8.270 nan 0.000 0.433 314 F N -0.057 119.688 119.950 -0.342 0.000 2.270 314 F HA -0.046 4.528 4.527 0.078 0.000 0.295 314 F C 1.949 177.127 175.800 -1.037 0.000 1.087 314 F CA 0.539 58.180 58.000 -0.598 0.000 1.365 314 F CB -0.206 38.490 39.000 -0.507 0.000 1.056 314 F HN -0.019 nan 8.300 nan 0.000 0.506 315 L N -0.026 120.826 121.223 -0.619 0.000 1.989 315 L HA -0.273 4.114 4.340 0.078 0.000 0.211 315 L C 2.723 178.854 176.870 -1.232 0.000 1.071 315 L CA 2.148 56.474 54.840 -0.856 0.000 0.749 315 L CB -1.151 40.538 42.059 -0.617 0.000 0.890 315 L HN 0.305 nan 8.230 nan 0.000 0.431 316 T N -3.550 110.544 114.554 -0.767 0.000 2.849 316 T HA -0.253 4.144 4.350 0.078 0.000 0.270 316 T C 1.699 176.265 174.700 -0.224 0.000 1.066 316 T CA 1.246 63.104 62.100 -0.403 0.000 1.130 316 T CB -0.250 68.554 68.868 -0.106 0.000 0.864 316 T HN 0.411 nan 8.240 nan 0.000 0.481 317 Q N -0.514 119.123 119.800 -0.271 0.000 2.096 317 Q HA -0.017 4.370 4.340 0.078 0.000 0.197 317 Q C 2.099 178.129 176.000 0.049 0.000 0.964 317 Q CA 1.148 56.910 55.803 -0.067 0.000 0.838 317 Q CB -0.186 28.540 28.738 -0.020 0.000 0.906 317 Q HN 0.589 nan 8.270 nan 0.000 0.444 318 Y N -0.601 119.535 120.300 -0.273 0.000 2.274 318 Y HA -0.164 4.433 4.550 0.080 0.000 0.290 318 Y C 1.966 177.603 175.900 -0.438 0.000 1.145 318 Y CA 0.235 58.024 58.100 -0.519 0.000 1.203 318 Y CB -0.644 37.341 38.460 -0.792 0.000 0.984 318 Y HN 0.099 nan 8.280 nan 0.000 0.533 319 F N -0.259 119.611 119.950 -0.134 0.000 2.202 319 F HA -0.188 4.384 4.527 0.075 0.000 0.301 319 F C 2.150 177.990 175.800 0.067 0.000 1.082 319 F CA 0.554 58.555 58.000 0.001 0.000 1.313 319 F CB -1.419 37.625 39.000 0.073 0.000 1.024 319 F HN 0.046 nan 8.300 nan 0.000 0.495 320 L N -0.976 120.398 121.223 0.251 0.000 2.353 320 L HA -0.200 4.187 4.340 0.078 0.000 0.220 320 L C 1.707 178.611 176.870 0.057 0.000 1.133 320 L CA 0.960 55.876 54.840 0.126 0.000 0.798 320 L CB -0.684 41.399 42.059 0.039 0.000 0.922 320 L HN 0.269 nan 8.230 nan 0.000 0.445 321 H N -0.543 118.543 119.070 0.026 0.000 2.538 321 H HA 0.163 4.765 4.556 0.077 0.000 0.286 321 H C 0.289 175.677 175.328 0.100 0.000 1.035 321 H CA -0.141 55.915 56.048 0.014 0.000 1.169 321 H CB 0.309 30.026 29.762 -0.074 0.000 1.417 321 H HN 0.458 nan 8.280 nan 0.000 0.567 322 Q N 1.278 121.216 119.800 0.230 0.000 2.259 322 Q HA 0.130 4.516 4.340 0.078 0.000 0.249 322 Q C -0.197 175.865 176.000 0.103 0.000 0.914 322 Q CA -0.324 55.608 55.803 0.215 0.000 0.904 322 Q CB 1.429 30.303 28.738 0.226 0.000 1.213 322 Q HN 0.123 nan 8.270 nan 0.000 0.428 323 Q N 3.451 123.300 119.800 0.082 0.000 2.700 323 Q HA 0.297 4.684 4.340 0.078 0.000 0.249 323 Q C -2.354 173.661 176.000 0.025 0.000 1.033 323 Q CA -1.460 54.367 55.803 0.040 0.000 0.804 323 Q CB 0.655 29.413 28.738 0.034 0.000 1.164 323 Q HN 0.417 nan 8.270 nan 0.000 0.500 324 P HA 0.588 nan 4.420 nan 0.000 0.310 324 P C -0.882 176.433 177.300 0.025 0.000 1.309 324 P CA -0.797 62.313 63.100 0.017 0.000 0.769 324 P CB 0.431 32.132 31.700 0.003 0.000 1.327 325 A N 0.817 123.648 122.820 0.019 0.000 2.531 325 A HA 0.191 4.557 4.320 0.078 0.000 0.236 325 A C 0.408 177.977 177.584 -0.025 0.000 1.062 325 A CA 0.134 52.176 52.037 0.009 0.000 0.760 325 A CB -0.783 18.217 19.000 -0.001 0.000 0.995 325 A HN 0.631 nan 8.150 nan 0.000 0.501 326 N N 1.510 120.178 118.700 -0.053 0.000 2.430 326 N HA 0.168 4.955 4.740 0.078 0.000 0.290 326 N C 0.321 175.730 175.510 -0.169 0.000 1.063 326 N CA -0.540 52.455 53.050 -0.091 0.000 0.883 326 N CB 1.636 40.086 38.487 -0.063 0.000 1.465 326 N HN 0.488 nan 8.380 nan 0.000 0.493 327 C N 2.880 122.037 119.300 -0.238 0.000 2.457 327 C HA 0.006 4.513 4.460 0.078 0.000 0.278 327 C C 2.351 177.058 174.990 -0.472 0.000 1.309 327 C CA 0.625 59.390 59.018 -0.422 0.000 1.735 327 C CB -0.436 26.927 27.740 -0.629 0.000 1.992 327 C HN 0.739 nan 8.230 nan 0.000 0.493 328 K N 0.575 120.773 120.400 -0.337 0.000 2.063 328 K HA -0.134 4.233 4.320 0.078 0.000 0.208 328 K C 1.838 178.400 176.600 -0.065 0.000 1.048 328 K CA 1.337 57.532 56.287 -0.153 0.000 0.928 328 K CB -0.311 32.139 32.500 -0.082 0.000 0.713 328 K HN 0.331 nan 8.250 nan 0.000 0.442 329 V N 1.796 121.660 119.914 -0.084 0.000 2.233 329 V HA -0.288 3.879 4.120 0.078 0.000 0.247 329 V C 2.058 178.142 176.094 -0.017 0.000 1.050 329 V CA 1.889 64.166 62.300 -0.037 0.000 1.010 329 V CB -0.482 31.315 31.823 -0.042 0.000 0.637 329 V HN 0.355 nan 8.190 nan 0.000 0.444 330 E N 0.253 120.318 120.200 -0.225 0.000 2.049 330 E HA -0.227 4.169 4.350 0.078 0.000 0.198 330 E C 2.435 179.042 176.600 0.012 0.000 1.007 330 E CA 1.838 57.909 56.400 -0.549 0.000 0.809 330 E CB -0.340 28.831 29.700 -0.881 0.000 0.749 330 E HN 0.501 nan 8.360 nan 0.000 0.450 331 S N 0.928 116.695 115.700 0.111 0.000 2.368 331 S HA -0.150 4.367 4.470 0.078 0.000 0.225 331 S C 1.924 176.714 174.600 0.316 0.000 1.030 331 S CA 0.764 59.181 58.200 0.362 0.000 0.999 331 S CB -0.233 63.269 63.200 0.502 0.000 0.844 331 S HN 0.129 nan 8.310 nan 0.000 0.459 332 L N 1.832 123.172 121.223 0.195 0.000 2.046 332 L HA 0.008 4.394 4.340 0.078 0.000 0.208 332 L C 2.323 179.296 176.870 0.173 0.000 1.077 332 L CA 1.822 56.760 54.840 0.163 0.000 0.747 332 L CB -1.061 41.066 42.059 0.113 0.000 0.896 332 L HN 0.245 nan 8.230 nan 0.000 0.432 333 A N -0.995 121.966 122.820 0.235 0.000 1.902 333 A HA -0.277 4.089 4.320 0.078 0.000 0.217 333 A C 2.334 180.065 177.584 0.245 0.000 1.181 333 A CA 2.231 54.453 52.037 0.308 0.000 0.623 333 A CB -0.639 18.739 19.000 0.629 0.000 0.818 333 A HN 0.498 nan 8.150 nan 0.000 0.443 334 M N -1.735 118.057 119.600 0.320 0.000 2.117 334 M HA -0.053 4.474 4.480 0.078 0.000 0.262 334 M C 1.828 178.116 176.300 -0.020 0.000 1.065 334 M CA 1.702 57.157 55.300 0.259 0.000 1.114 334 M CB -0.464 32.407 32.600 0.453 0.000 1.361 334 M HN 0.543 nan 8.290 nan 0.000 0.408 335 F N 0.096 119.758 119.950 -0.480 0.000 2.102 335 F HA -0.184 4.388 4.527 0.075 0.000 0.298 335 F C 1.576 177.054 175.800 -0.537 0.000 1.105 335 F CA 1.765 59.151 58.000 -1.023 0.000 1.239 335 F CB -0.516 37.920 39.000 -0.940 0.000 0.991 335 F HN 0.079 nan 8.300 nan 0.000 0.474 336 L N -0.066 120.810 121.223 -0.579 0.000 2.109 336 L HA -0.037 4.350 4.340 0.078 0.000 0.207 336 L C 2.796 179.398 176.870 -0.448 0.000 1.086 336 L CA 1.180 55.629 54.840 -0.651 0.000 0.760 336 L CB -1.444 40.370 42.059 -0.409 0.000 0.910 336 L HN 0.341 nan 8.230 nan 0.000 0.437 337 G N -0.782 107.876 108.800 -0.237 0.000 2.422 337 G HA2 -0.238 3.769 3.960 0.078 0.000 0.218 337 G HA3 -0.238 3.769 3.960 0.078 0.000 0.218 337 G C 1.484 176.318 174.900 -0.110 0.000 1.140 337 G CA 0.458 45.485 45.100 -0.120 0.000 0.775 337 G HN 0.364 nan 8.290 nan 0.000 0.545 338 E N -0.224 119.872 120.200 -0.173 0.000 2.072 338 E HA 0.037 4.434 4.350 0.078 0.000 0.190 338 E C 2.542 178.948 176.600 -0.323 0.000 0.982 338 E CA 0.161 56.443 56.400 -0.197 0.000 0.803 338 E CB -0.131 29.490 29.700 -0.131 0.000 0.755 338 E HN 0.385 nan 8.360 nan 0.000 0.453 339 L N 0.798 121.729 121.223 -0.487 0.000 2.013 339 L HA -0.262 4.125 4.340 0.078 0.000 0.212 339 L C 2.740 179.366 176.870 -0.407 0.000 1.073 339 L CA 1.580 56.133 54.840 -0.479 0.000 0.753 339 L CB -0.755 40.939 42.059 -0.609 0.000 0.890 339 L HN 0.271 nan 8.230 nan 0.000 0.432 340 S N 0.270 115.648 115.700 -0.538 0.000 2.402 340 S HA -0.218 4.299 4.470 0.078 0.000 0.233 340 S C 1.930 176.376 174.600 -0.257 0.000 1.030 340 S CA 1.231 58.998 58.200 -0.722 0.000 1.003 340 S CB -0.673 62.026 63.200 -0.834 0.000 0.813 340 S HN 0.426 nan 8.310 nan 0.000 0.477 341 L N 0.535 121.640 121.223 -0.197 0.000 2.131 341 L HA -0.048 4.339 4.340 0.078 0.000 0.210 341 L C 2.434 179.281 176.870 -0.039 0.000 1.092 341 L CA 0.873 55.648 54.840 -0.109 0.000 0.759 341 L CB -0.617 41.322 42.059 -0.200 0.000 0.903 341 L HN 0.360 nan 8.230 nan 0.000 0.435 342 I N -0.744 119.788 120.570 -0.063 0.000 2.546 342 I HA -0.116 4.101 4.170 0.078 0.000 0.255 342 I C 0.271 176.441 176.117 0.088 0.000 1.163 342 I CA 1.167 62.461 61.300 -0.011 0.000 1.457 342 I CB -0.580 37.349 38.000 -0.119 0.000 1.092 342 I HN 0.192 nan 8.210 nan 0.000 0.434 343 D N 1.054 121.542 120.400 0.147 0.000 2.446 343 D HA 0.381 5.068 4.640 0.078 0.000 0.251 343 D C 1.130 177.550 176.300 0.200 0.000 1.137 343 D CA -0.011 54.117 54.000 0.213 0.000 0.890 343 D CB 1.985 42.969 40.800 0.308 0.000 1.071 343 D HN -0.035 nan 8.370 nan 0.000 0.528 344 A N 2.304 125.185 122.820 0.102 0.000 1.873 344 A HA -0.180 4.186 4.320 0.078 0.000 0.218 344 A C 1.106 178.685 177.584 -0.009 0.000 1.193 344 A CA 1.255 53.317 52.037 0.041 0.000 0.629 344 A CB -0.088 18.879 19.000 -0.055 0.000 0.826 344 A HN 0.406 nan 8.150 nan 0.000 0.447 345 D N -0.850 119.527 120.400 -0.038 0.000 2.316 345 D HA 0.318 5.005 4.640 0.078 0.000 0.245 345 D C -1.634 174.608 176.300 -0.096 0.000 1.171 345 D CA -2.032 51.917 54.000 -0.086 0.000 0.856 345 D CB 1.337 42.088 40.800 -0.082 0.000 1.090 345 D HN 0.132 nan 8.370 nan 0.000 0.476 346 P HA -0.016 nan 4.420 nan 0.000 0.238 346 P C 0.900 178.049 177.300 -0.253 0.000 1.183 346 P CA 0.286 63.203 63.100 -0.304 0.000 0.813 346 P CB 0.137 31.620 31.700 -0.362 0.000 0.944 347 Y N -0.110 120.248 120.300 0.098 0.000 2.556 347 Y HA -0.081 4.517 4.550 0.079 0.000 0.290 347 Y C 2.149 178.097 175.900 0.080 0.000 1.149 347 Y CA 0.370 58.576 58.100 0.177 0.000 1.329 347 Y CB -1.284 37.257 38.460 0.135 0.000 0.975 347 Y HN -0.110 nan 8.280 nan 0.000 0.561 348 L N 1.080 122.359 121.223 0.094 0.000 2.450 348 L HA -0.158 4.229 4.340 0.078 0.000 0.224 348 L C 2.153 179.003 176.870 -0.032 0.000 1.149 348 L CA 1.528 56.398 54.840 0.049 0.000 0.816 348 L CB -0.549 41.513 42.059 0.006 0.000 0.932 348 L HN 0.301 nan 8.230 nan 0.000 0.449 349 K N -2.662 117.630 120.400 -0.179 0.000 2.367 349 K HA 0.000 4.367 4.320 0.078 0.000 0.194 349 K C -0.467 175.897 176.600 -0.394 0.000 1.027 349 K CA -0.089 56.004 56.287 -0.324 0.000 1.075 349 K CB 0.008 32.234 32.500 -0.457 0.000 0.845 349 K HN 0.085 nan 8.250 nan 0.000 0.529 350 Y N 1.626 121.931 120.300 0.007 0.000 2.361 350 Y HA 0.354 4.950 4.550 0.077 0.000 0.332 350 Y C 0.396 176.299 175.900 0.004 0.000 1.101 350 Y CA -1.270 56.826 58.100 -0.007 0.000 1.137 350 Y CB 1.124 39.593 38.460 0.015 0.000 1.207 350 Y HN -0.184 nan 8.280 nan 0.000 0.463 351 L N 4.610 125.909 121.223 0.127 0.000 2.452 351 L HA 0.136 4.522 4.340 0.078 0.000 0.267 351 L C -1.410 175.486 176.870 0.042 0.000 1.188 351 L CA -1.520 53.355 54.840 0.057 0.000 0.821 351 L CB 0.585 42.648 42.059 0.007 0.000 1.102 351 L HN 0.473 nan 8.230 nan 0.000 0.470 352 P HA -0.200 nan 4.420 nan 0.000 0.216 352 P C 1.576 178.835 177.300 -0.068 0.000 1.153 352 P CA 1.545 64.682 63.100 0.061 0.000 0.858 352 P CB 0.126 31.932 31.700 0.177 0.000 0.789 353 S N -1.486 113.975 115.700 -0.397 0.000 2.383 353 S HA -0.106 4.410 4.470 0.078 0.000 0.227 353 S C 1.978 176.553 174.600 -0.041 0.000 1.026 353 S CA 1.350 59.134 58.200 -0.694 0.000 0.981 353 S CB -1.650 60.840 63.200 -1.184 0.000 0.818 353 S HN -0.034 nan 8.310 nan 0.000 0.472 354 V N 2.091 121.944 119.914 -0.101 0.000 2.379 354 V HA -0.045 4.121 4.120 0.078 0.000 0.245 354 V C 2.445 178.439 176.094 -0.165 0.000 1.044 354 V CA 1.617 63.766 62.300 -0.251 0.000 1.036 354 V CB -0.730 30.894 31.823 -0.332 0.000 0.664 354 V HN 0.471 nan 8.190 nan 0.000 0.453 355 I N 0.741 121.269 120.570 -0.071 0.000 2.179 355 I HA -0.235 3.981 4.170 0.078 0.000 0.242 355 I C 2.726 178.858 176.117 0.025 0.000 1.088 355 I CA 1.525 62.795 61.300 -0.050 0.000 1.357 355 I CB -0.717 37.281 38.000 -0.002 0.000 1.051 355 I HN 0.266 nan 8.210 nan 0.000 0.409 356 A N 0.970 123.849 122.820 0.099 0.000 1.892 356 A HA -0.264 4.103 4.320 0.078 0.000 0.218 356 A C 2.569 180.431 177.584 0.465 0.000 1.188 356 A CA 2.302 54.472 52.037 0.222 0.000 0.631 356 A CB -1.033 18.048 19.000 0.135 0.000 0.822 356 A HN 0.457 nan 8.150 nan 0.000 0.447 357 A N -0.251 122.838 122.820 0.448 0.000 1.865 357 A HA 0.100 4.467 4.320 0.078 0.000 0.217 357 A C 2.568 180.153 177.584 0.002 0.000 1.191 357 A CA 2.526 54.652 52.037 0.149 0.000 0.623 357 A CB -1.216 17.576 19.000 -0.348 0.000 0.826 357 A HN 1.180 nan 8.150 nan 0.000 0.444 358 A N -0.143 122.620 122.820 -0.095 0.000 1.865 358 A HA 0.087 4.454 4.320 0.078 0.000 0.217 358 A C 2.571 180.217 177.584 0.103 0.000 1.191 358 A CA 2.593 54.585 52.037 -0.075 0.000 0.623 358 A CB -1.263 17.647 19.000 -0.151 0.000 0.826 358 A HN 1.210 nan 8.150 nan 0.000 0.444 359 A N -1.400 121.494 122.820 0.123 0.000 1.908 359 A HA -0.090 4.277 4.320 0.078 0.000 0.218 359 A C 2.073 179.828 177.584 0.286 0.000 1.181 359 A CA 1.823 53.947 52.037 0.144 0.000 0.627 359 A CB -0.740 18.323 19.000 0.105 0.000 0.818 359 A HN 0.709 nan 8.150 nan 0.000 0.445 360 F N 0.188 120.315 119.950 0.295 0.000 2.075 360 F HA -0.171 4.402 4.527 0.077 0.000 0.297 360 F C 2.233 178.256 175.800 0.373 0.000 1.113 360 F CA 2.260 60.504 58.000 0.407 0.000 1.218 360 F CB -0.840 38.504 39.000 0.573 0.000 0.984 360 F HN 0.518 nan 8.300 nan 0.000 0.472 361 H N -0.358 118.850 119.070 0.231 0.000 2.352 361 H HA -0.197 4.405 4.556 0.077 0.000 0.299 361 H C 2.087 177.442 175.328 0.046 0.000 1.097 361 H CA 2.354 58.465 56.048 0.106 0.000 1.311 361 H CB -0.558 29.289 29.762 0.141 0.000 1.377 361 H HN 0.317 nan 8.280 nan 0.000 0.504 362 L N 0.369 121.646 121.223 0.089 0.000 2.083 362 L HA -0.011 4.376 4.340 0.078 0.000 0.209 362 L C 2.465 179.378 176.870 0.071 0.000 1.083 362 L CA 1.909 56.799 54.840 0.083 0.000 0.752 362 L CB -1.282 40.871 42.059 0.157 0.000 0.899 362 L HN 0.459 nan 8.230 nan 0.000 0.433 363 A N -0.956 121.886 122.820 0.037 0.000 1.873 363 A HA -0.172 4.194 4.320 0.078 0.000 0.215 363 A C 2.238 179.792 177.584 -0.051 0.000 1.186 363 A CA 1.728 53.786 52.037 0.035 0.000 0.616 363 A CB -0.931 18.119 19.000 0.083 0.000 0.823 363 A HN 0.426 nan 8.150 nan 0.000 0.442 364 L N -1.863 119.236 121.223 -0.207 0.000 2.083 364 L HA -0.134 4.252 4.340 0.078 0.000 0.209 364 L C 2.301 179.084 176.870 -0.145 0.000 1.083 364 L CA 2.040 56.731 54.840 -0.248 0.000 0.752 364 L CB -0.660 41.130 42.059 -0.448 0.000 0.899 364 L HN 0.527 nan 8.230 nan 0.000 0.433 365 Y N -0.095 120.027 120.300 -0.298 0.000 2.133 365 Y HA -0.250 4.346 4.550 0.077 0.000 0.287 365 Y C 2.506 178.343 175.900 -0.105 0.000 1.134 365 Y CA 2.298 60.253 58.100 -0.241 0.000 1.133 365 Y CB -0.690 37.551 38.460 -0.363 0.000 0.987 365 Y HN 0.183 nan 8.280 nan 0.000 0.502 366 T N -0.554 114.026 114.554 0.042 0.000 2.699 366 T HA -0.202 4.194 4.350 0.078 0.000 0.268 366 T C 1.955 176.628 174.700 -0.045 0.000 1.036 366 T CA 1.861 63.986 62.100 0.042 0.000 1.147 366 T CB -0.734 68.262 68.868 0.212 0.000 0.862 366 T HN 0.203 nan 8.240 nan 0.000 0.446 367 V N 1.420 121.304 119.914 -0.049 0.000 2.374 367 V HA -0.035 4.131 4.120 0.078 0.000 0.241 367 V C 2.784 178.822 176.094 -0.093 0.000 1.034 367 V CA 1.882 64.150 62.300 -0.054 0.000 1.037 367 V CB -0.613 31.187 31.823 -0.038 0.000 0.682 367 V HN 0.681 nan 8.190 nan 0.000 0.463 368 T N -3.410 111.074 114.554 -0.117 0.000 3.001 368 T HA 0.344 4.740 4.350 0.078 0.000 0.251 368 T C 1.563 176.168 174.700 -0.158 0.000 1.040 368 T CA 0.934 62.968 62.100 -0.111 0.000 0.985 368 T CB 0.872 69.692 68.868 -0.080 0.000 1.011 368 T HN 0.930 nan 8.240 nan 0.000 0.509 369 G N 1.189 109.826 108.800 -0.272 0.000 2.184 369 G HA2 -0.263 3.744 3.960 0.078 0.000 0.264 369 G HA3 -0.263 3.744 3.960 0.078 0.000 0.264 369 G C -0.056 174.723 174.900 -0.202 0.000 0.975 369 G CA 0.338 45.187 45.100 -0.419 0.000 0.642 369 G HN 0.677 nan 8.290 nan 0.000 0.536 370 Q N -0.139 119.609 119.800 -0.086 0.000 2.237 370 Q HA 0.701 5.088 4.340 0.078 0.000 0.219 370 Q C 0.023 176.083 176.000 0.100 0.000 0.999 370 Q CA -0.127 55.690 55.803 0.023 0.000 0.959 370 Q CB 1.205 29.943 28.738 -0.000 0.000 1.173 370 Q HN 0.221 nan 8.270 nan 0.000 0.527 371 S N -0.212 115.582 115.700 0.157 0.000 2.566 371 S HA 0.239 4.756 4.470 0.078 0.000 0.298 371 S C -1.393 173.417 174.600 0.351 0.000 1.083 371 S CA -0.758 57.626 58.200 0.307 0.000 0.978 371 S CB 0.752 64.162 63.200 0.350 0.000 1.073 371 S HN 0.604 nan 8.310 nan 0.000 0.491 372 W N 6.293 127.834 121.300 0.403 0.000 2.639 372 W HA -0.011 4.695 4.660 0.076 0.000 0.361 372 W C -2.614 174.001 176.519 0.161 0.000 1.204 372 W CA -0.534 56.969 57.345 0.264 0.000 1.221 372 W CB -0.078 29.491 29.460 0.183 0.000 1.261 372 W HN 0.348 nan 8.180 nan 0.000 0.586 373 P HA 0.002 nan 4.420 nan 0.000 0.281 373 P C 0.491 177.634 177.300 -0.261 0.000 1.249 373 P CA 0.123 63.133 63.100 -0.150 0.000 0.810 373 P CB 1.209 32.867 31.700 -0.070 0.000 1.008 374 E N 2.655 122.802 120.200 -0.089 0.000 2.164 374 E HA -0.303 4.093 4.350 0.078 0.000 0.206 374 E C 1.637 178.183 176.600 -0.091 0.000 1.032 374 E CA 2.875 59.242 56.400 -0.055 0.000 0.832 374 E CB -0.948 28.749 29.700 -0.005 0.000 0.742 374 E HN 0.437 nan 8.360 nan 0.000 0.460 375 S N -0.213 115.441 115.700 -0.076 0.000 2.399 375 S HA -0.120 4.397 4.470 0.078 0.000 0.231 375 S C 2.087 176.594 174.600 -0.154 0.000 1.022 375 S CA 1.257 59.455 58.200 -0.002 0.000 0.983 375 S CB -0.482 62.819 63.200 0.168 0.000 0.803 375 S HN 0.383 nan 8.310 nan 0.000 0.480 376 L N 0.876 121.803 121.223 -0.494 0.000 2.240 376 L HA 0.056 4.443 4.340 0.078 0.000 0.211 376 L C 2.548 179.162 176.870 -0.427 0.000 1.106 376 L CA 0.381 54.715 54.840 -0.843 0.000 0.793 376 L CB -0.455 40.573 42.059 -1.718 0.000 0.927 376 L HN 0.232 nan 8.230 nan 0.000 0.446 377 V N -0.546 119.231 119.914 -0.229 0.000 2.295 377 V HA -0.286 3.881 4.120 0.078 0.000 0.246 377 V C 2.568 178.660 176.094 -0.003 0.000 1.049 377 V CA 1.519 63.857 62.300 0.063 0.000 1.024 377 V CB -0.559 31.330 31.823 0.110 0.000 0.648 377 V HN 0.464 nan 8.190 nan 0.000 0.447 378 Q N 0.161 119.936 119.800 -0.040 0.000 2.077 378 Q HA -0.268 4.118 4.340 0.078 0.000 0.206 378 Q C 2.316 178.291 176.000 -0.043 0.000 0.989 378 Q CA 2.005 57.794 55.803 -0.023 0.000 0.853 378 Q CB -0.452 28.281 28.738 -0.007 0.000 0.907 378 Q HN 0.629 nan 8.270 nan 0.000 0.418 379 K N -0.008 120.334 120.400 -0.097 0.000 2.025 379 K HA -0.107 4.260 4.320 0.078 0.000 0.207 379 K C 2.082 178.585 176.600 -0.161 0.000 1.049 379 K CA 1.804 58.000 56.287 -0.151 0.000 0.933 379 K CB 0.068 32.420 32.500 -0.247 0.000 0.714 379 K HN 0.372 nan 8.250 nan 0.000 0.438 380 T N -4.107 110.349 114.554 -0.162 0.000 3.040 380 T HA 0.191 4.587 4.350 0.078 0.000 0.252 380 T C 1.427 175.916 174.700 -0.353 0.000 1.064 380 T CA 0.817 62.775 62.100 -0.236 0.000 1.110 380 T CB 0.417 69.109 68.868 -0.293 0.000 0.921 380 T HN 0.406 nan 8.240 nan 0.000 0.480 381 G N 0.654 109.379 108.800 -0.125 0.000 2.199 381 G HA2 -0.225 3.781 3.960 0.078 0.000 0.254 381 G HA3 -0.225 3.781 3.960 0.078 0.000 0.254 381 G C -0.172 174.804 174.900 0.127 0.000 0.982 381 G CA 0.193 45.280 45.100 -0.022 0.000 0.632 381 G HN 0.590 nan 8.290 nan 0.000 0.529 382 Y N 1.910 122.295 120.300 0.141 0.000 2.301 382 Y HA 0.608 5.204 4.550 0.077 0.000 0.325 382 Y C 1.212 177.187 175.900 0.126 0.000 1.203 382 Y CA -0.595 57.535 58.100 0.051 0.000 1.255 382 Y CB 1.087 39.485 38.460 -0.102 0.000 1.232 382 Y HN 0.354 nan 8.280 nan 0.000 0.501 383 T N -1.223 113.411 114.554 0.134 0.000 2.888 383 T HA 0.351 4.748 4.350 0.078 0.000 0.288 383 T C 0.636 175.229 174.700 -0.178 0.000 1.063 383 T CA -0.901 61.241 62.100 0.071 0.000 1.010 383 T CB 1.134 70.047 68.868 0.074 0.000 1.214 383 T HN 0.248 nan 8.240 nan 0.000 0.533 384 L N 0.246 121.372 121.223 -0.163 0.000 2.187 384 L HA -0.001 4.385 4.340 0.078 0.000 0.213 384 L C 2.537 179.278 176.870 -0.216 0.000 1.100 384 L CA 1.691 56.361 54.840 -0.282 0.000 0.765 384 L CB -1.605 40.316 42.059 -0.231 0.000 0.904 384 L HN 0.841 nan 8.230 nan 0.000 0.437 385 E N -0.459 119.665 120.200 -0.127 0.000 2.072 385 E HA -0.162 4.234 4.350 0.078 0.000 0.191 385 E C 2.217 178.747 176.600 -0.117 0.000 0.985 385 E CA 1.727 58.067 56.400 -0.099 0.000 0.801 385 E CB -0.010 29.660 29.700 -0.050 0.000 0.750 385 E HN 0.578 nan 8.360 nan 0.000 0.452 386 T N -1.823 112.655 114.554 -0.127 0.000 2.985 386 T HA 0.003 4.400 4.350 0.078 0.000 0.266 386 T C 1.875 176.423 174.700 -0.252 0.000 1.076 386 T CA 0.648 62.658 62.100 -0.149 0.000 1.135 386 T CB -0.210 68.597 68.868 -0.102 0.000 0.890 386 T HN 0.109 nan 8.240 nan 0.000 0.480 387 L N 0.173 121.195 121.223 -0.335 0.000 2.341 387 L HA 0.190 4.576 4.340 0.078 0.000 0.214 387 L C 2.889 179.566 176.870 -0.322 0.000 1.115 387 L CA 0.577 55.166 54.840 -0.419 0.000 0.820 387 L CB -0.476 41.241 42.059 -0.570 0.000 0.944 387 L HN 0.241 nan 8.230 nan 0.000 0.452 388 K N 0.861 121.112 120.400 -0.249 0.000 2.052 388 K HA -0.236 4.131 4.320 0.078 0.000 0.215 388 K C -0.431 176.082 176.600 -0.145 0.000 1.053 388 K CA 2.183 58.358 56.287 -0.186 0.000 0.934 388 K CB -0.879 31.538 32.500 -0.137 0.000 0.717 388 K HN 0.172 nan 8.250 nan 0.000 0.450 389 P HA -0.187 nan 4.420 nan 0.000 0.215 389 P C 1.614 178.850 177.300 -0.107 0.000 1.157 389 P CA 1.222 64.299 63.100 -0.038 0.000 0.874 389 P CB -0.110 31.624 31.700 0.056 0.000 0.790 390 C N -1.266 117.812 119.300 -0.370 0.000 2.446 390 C HA -0.044 4.462 4.460 0.078 0.000 0.277 390 C C 2.481 177.274 174.990 -0.329 0.000 1.275 390 C CA 0.416 58.961 59.018 -0.789 0.000 1.727 390 C CB -2.012 25.042 27.740 -1.144 0.000 2.010 390 C HN 0.083 nan 8.230 nan 0.000 0.486 391 L N 0.725 121.802 121.223 -0.244 0.000 2.131 391 L HA -0.000 4.386 4.340 0.078 0.000 0.210 391 L C 2.230 179.087 176.870 -0.022 0.000 1.092 391 L CA 1.714 56.478 54.840 -0.127 0.000 0.759 391 L CB -0.884 41.065 42.059 -0.184 0.000 0.903 391 L HN 0.371 nan 8.230 nan 0.000 0.435 392 L N -1.298 119.906 121.223 -0.032 0.000 2.072 392 L HA -0.167 4.220 4.340 0.078 0.000 0.205 392 L C 2.174 179.089 176.870 0.075 0.000 1.079 392 L CA 1.010 55.876 54.840 0.044 0.000 0.752 392 L CB -0.599 41.468 42.059 0.014 0.000 0.906 392 L HN 0.203 nan 8.230 nan 0.000 0.436 393 D N 0.021 120.437 120.400 0.027 0.000 2.117 393 D HA -0.173 4.514 4.640 0.078 0.000 0.197 393 D C 2.129 178.534 176.300 0.175 0.000 0.987 393 D CA 1.099 55.120 54.000 0.034 0.000 0.829 393 D CB -0.056 40.695 40.800 -0.082 0.000 0.961 393 D HN 0.111 nan 8.370 nan 0.000 0.460 394 L N 0.467 121.826 121.223 0.226 0.000 2.056 394 L HA -0.141 4.245 4.340 0.078 0.000 0.207 394 L C 2.326 179.338 176.870 0.236 0.000 1.078 394 L CA 1.629 56.619 54.840 0.250 0.000 0.749 394 L CB -0.540 41.587 42.059 0.114 0.000 0.901 394 L HN 0.200 nan 8.230 nan 0.000 0.433 395 H N -1.454 117.693 119.070 0.128 0.000 2.353 395 H HA -0.188 4.415 4.556 0.077 0.000 0.298 395 H C 1.944 177.363 175.328 0.152 0.000 1.103 395 H CA 1.639 57.781 56.048 0.156 0.000 1.293 395 H CB 0.421 30.238 29.762 0.091 0.000 1.372 395 H HN 0.410 nan 8.280 nan 0.000 0.501 396 Q N -0.025 119.779 119.800 0.005 0.000 2.046 396 Q HA -0.088 4.299 4.340 0.078 0.000 0.200 396 Q C 2.426 178.450 176.000 0.039 0.000 0.975 396 Q CA 1.649 57.416 55.803 -0.060 0.000 0.836 396 Q CB -0.684 28.050 28.738 -0.006 0.000 0.896 396 Q HN 0.485 nan 8.270 nan 0.000 0.428 397 T N 1.225 115.861 114.554 0.137 0.000 2.699 397 T HA -0.195 4.202 4.350 0.078 0.000 0.268 397 T C 1.575 176.376 174.700 0.167 0.000 1.036 397 T CA 1.437 63.638 62.100 0.167 0.000 1.147 397 T CB -0.453 68.546 68.868 0.219 0.000 0.862 397 T HN 0.244 nan 8.240 nan 0.000 0.446 398 Y N 1.745 122.050 120.300 0.008 0.000 2.097 398 Y HA -0.093 4.505 4.550 0.079 0.000 0.282 398 Y C 2.141 178.063 175.900 0.037 0.000 1.152 398 Y CA 0.857 58.976 58.100 0.031 0.000 1.136 398 Y CB -0.988 37.525 38.460 0.088 0.000 0.975 398 Y HN 0.186 nan 8.280 nan 0.000 0.498 399 L N -0.295 120.945 121.223 0.029 0.000 2.131 399 L HA -0.210 4.177 4.340 0.078 0.000 0.210 399 L C 2.382 179.255 176.870 0.004 0.000 1.092 399 L CA 1.290 56.074 54.840 -0.092 0.000 0.759 399 L CB -0.363 41.573 42.059 -0.204 0.000 0.903 399 L HN 0.066 nan 8.230 nan 0.000 0.435 400 R N -0.469 120.064 120.500 0.055 0.000 2.300 400 R HA 0.155 4.542 4.340 0.078 0.000 0.199 400 R C 2.172 178.554 176.300 0.136 0.000 0.920 400 R CA 0.742 56.889 56.100 0.077 0.000 1.046 400 R CB -0.159 30.187 30.300 0.077 0.000 0.984 400 R HN 0.265 nan 8.270 nan 0.000 0.493 401 A N 2.805 125.728 122.820 0.171 0.000 1.873 401 A HA -0.128 4.239 4.320 0.078 0.000 0.218 401 A C -0.493 177.204 177.584 0.188 0.000 1.193 401 A CA 1.290 53.444 52.037 0.194 0.000 0.629 401 A CB -1.432 17.712 19.000 0.241 0.000 0.826 401 A HN 0.136 nan 8.150 nan 0.000 0.447 402 P HA -0.143 nan 4.420 nan 0.000 0.220 402 P C 0.993 178.361 177.300 0.114 0.000 1.144 402 P CA 1.501 64.679 63.100 0.129 0.000 0.800 402 P CB -0.010 31.748 31.700 0.096 0.000 0.772 403 Q N -3.331 116.538 119.800 0.114 0.000 2.352 403 Q HA 0.043 4.429 4.340 0.078 0.000 0.212 403 Q C 0.733 176.796 176.000 0.104 0.000 0.888 403 Q CA 0.004 55.859 55.803 0.087 0.000 0.934 403 Q CB -0.456 28.313 28.738 0.052 0.000 1.093 403 Q HN 0.351 nan 8.270 nan 0.000 0.523 404 H N 0.171 119.272 119.070 0.052 0.000 3.094 404 H HA 0.004 4.608 4.556 0.079 0.000 0.320 404 H C 1.003 176.360 175.328 0.049 0.000 1.000 404 H CA 0.792 56.869 56.048 0.049 0.000 1.413 404 H CB 1.018 30.812 29.762 0.053 0.000 1.405 404 H HN 0.295 nan 8.280 nan 0.000 0.586 405 A N 5.153 128.005 122.820 0.053 0.000 1.927 405 A HA -0.215 4.151 4.320 0.078 0.000 0.220 405 A C 1.096 178.808 177.584 0.214 0.000 1.185 405 A CA 1.308 53.408 52.037 0.106 0.000 0.639 405 A CB -0.117 18.893 19.000 0.016 0.000 0.820 405 A HN 0.718 nan 8.150 nan 0.000 0.451 406 Q N -0.577 119.464 119.800 0.402 0.000 2.256 406 Q HA 0.451 4.837 4.340 0.078 0.000 0.254 406 Q C 0.183 176.268 176.000 0.143 0.000 0.916 406 Q CA 0.089 56.027 55.803 0.225 0.000 0.932 406 Q CB 1.314 30.154 28.738 0.170 0.000 1.207 406 Q HN 0.400 nan 8.270 nan 0.000 0.426 407 Q N 0.541 120.406 119.800 0.109 0.000 2.103 407 Q HA 0.201 4.587 4.340 0.078 0.000 0.219 407 Q C 0.514 176.571 176.000 0.096 0.000 0.784 407 Q CA 0.055 55.918 55.803 0.101 0.000 1.014 407 Q CB 0.982 29.784 28.738 0.107 0.000 1.183 407 Q HN 0.570 nan 8.270 nan 0.000 0.469 408 S N 0.824 116.575 115.700 0.084 0.000 2.399 408 S HA -0.038 4.478 4.470 0.078 0.000 0.231 408 S C 1.904 176.566 174.600 0.102 0.000 1.022 408 S CA 0.863 59.112 58.200 0.083 0.000 0.983 408 S CB 0.033 63.276 63.200 0.072 0.000 0.803 408 S HN 0.337 nan 8.310 nan 0.000 0.480 409 I N 1.092 121.731 120.570 0.115 0.000 2.202 409 I HA -0.163 4.054 4.170 0.078 0.000 0.242 409 I C 2.675 179.009 176.117 0.363 0.000 1.091 409 I CA 1.073 62.500 61.300 0.212 0.000 1.368 409 I CB -0.266 37.786 38.000 0.086 0.000 1.058 409 I HN 0.163 nan 8.210 nan 0.000 0.410 410 R N 0.626 121.315 120.500 0.315 0.000 2.080 410 R HA -0.176 4.211 4.340 0.078 0.000 0.236 410 R C 2.274 178.673 176.300 0.164 0.000 1.137 410 R CA 1.414 57.688 56.100 0.289 0.000 0.943 410 R CB -0.373 30.066 30.300 0.231 0.000 0.846 410 R HN 0.352 nan 8.270 nan 0.000 0.431 411 E N 0.932 121.209 120.200 0.129 0.000 2.070 411 E HA -0.249 4.147 4.350 0.078 0.000 0.197 411 E C 1.841 178.483 176.600 0.069 0.000 1.004 411 E CA 1.249 57.700 56.400 0.084 0.000 0.805 411 E CB -0.265 29.478 29.700 0.071 0.000 0.744 411 E HN 0.329 nan 8.360 nan 0.000 0.451 412 K N 0.144 120.589 120.400 0.076 0.000 2.032 412 K HA -0.175 4.192 4.320 0.078 0.000 0.209 412 K C 1.589 178.124 176.600 -0.108 0.000 1.048 412 K CA 1.300 57.580 56.287 -0.013 0.000 0.927 412 K CB -0.228 32.246 32.500 -0.043 0.000 0.712 412 K HN 0.098 nan 8.250 nan 0.000 0.441 413 Y N 0.850 121.103 120.300 -0.078 0.000 2.462 413 Y HA 0.103 4.701 4.550 0.081 0.000 0.293 413 Y C 1.352 177.199 175.900 -0.089 0.000 1.195 413 Y CA 0.337 58.353 58.100 -0.140 0.000 1.276 413 Y CB 0.398 38.700 38.460 -0.262 0.000 1.082 413 Y HN 0.042 nan 8.280 nan 0.000 0.514 414 K N -0.149 120.282 120.400 0.051 0.000 2.305 414 K HA -0.058 4.308 4.320 0.078 0.000 0.199 414 K C 0.537 177.160 176.600 0.038 0.000 1.047 414 K CA 0.060 56.366 56.287 0.032 0.000 0.976 414 K CB -0.043 32.474 32.500 0.028 0.000 0.765 414 K HN 0.183 nan 8.250 nan 0.000 0.474 415 N N 0.526 119.258 118.700 0.054 0.000 2.454 415 N HA -0.091 4.696 4.740 0.078 0.000 0.254 415 N C 1.034 176.535 175.510 -0.016 0.000 1.228 415 N CA 0.125 53.192 53.050 0.029 0.000 0.900 415 N CB 0.876 39.397 38.487 0.057 0.000 1.089 415 N HN 0.024 nan 8.380 nan 0.000 0.449 416 S N 2.713 118.369 115.700 -0.073 0.000 2.400 416 S HA -0.271 4.246 4.470 0.078 0.000 0.232 416 S C 1.717 176.134 174.600 -0.305 0.000 1.025 416 S CA 1.160 59.279 58.200 -0.135 0.000 0.993 416 S CB -0.324 62.810 63.200 -0.109 0.000 0.808 416 S HN 0.727 nan 8.310 nan 0.000 0.478 417 K N 0.605 120.805 120.400 -0.334 0.000 2.127 417 K HA -0.178 4.188 4.320 0.078 0.000 0.208 417 K C 0.469 176.592 176.600 -0.795 0.000 1.047 417 K CA 1.692 57.636 56.287 -0.573 0.000 0.927 417 K CB -0.238 31.861 32.500 -0.668 0.000 0.716 417 K HN 0.663 nan 8.250 nan 0.000 0.450 418 Y N -0.794 119.315 120.300 -0.317 0.000 2.696 418 Y HA 0.199 4.793 4.550 0.074 0.000 0.260 418 Y C -0.561 175.349 175.900 0.016 0.000 1.165 418 Y CA -0.355 57.662 58.100 -0.138 0.000 1.189 418 Y CB 0.062 38.459 38.460 -0.105 0.000 1.180 418 Y HN 0.213 nan 8.280 nan 0.000 0.538 419 H N -1.832 117.291 119.070 0.088 0.000 2.958 419 H HA -0.165 4.439 4.556 0.079 0.000 0.274 419 H C 1.678 177.038 175.328 0.052 0.000 1.184 419 H CA 0.553 56.633 56.048 0.054 0.000 1.143 419 H CB -1.637 28.154 29.762 0.048 0.000 1.297 419 H HN 0.566 nan 8.280 nan 0.000 0.356 420 G N -0.051 108.818 108.800 0.115 0.000 2.321 420 G HA2 -0.318 3.689 3.960 0.078 0.000 0.287 420 G HA3 -0.318 3.689 3.960 0.078 0.000 0.287 420 G C 1.249 176.171 174.900 0.037 0.000 1.018 420 G CA 1.188 46.327 45.100 0.065 0.000 0.855 420 G HN 1.187 nan 8.290 nan 0.000 0.507 421 V N -1.750 118.197 119.914 0.055 0.000 2.720 421 V HA -0.089 4.077 4.120 0.078 0.000 0.256 421 V C 2.678 178.624 176.094 -0.247 0.000 1.082 421 V CA 2.508 64.788 62.300 -0.034 0.000 1.101 421 V CB -0.601 31.237 31.823 0.025 0.000 0.693 421 V HN 1.244 nan 8.190 nan 0.000 0.479 422 S N 0.195 115.642 115.700 -0.421 0.000 2.555 422 S HA 0.116 4.632 4.470 0.078 0.000 0.230 422 S C 1.593 176.091 174.600 -0.170 0.000 0.978 422 S CA 1.174 58.994 58.200 -0.634 0.000 0.934 422 S CB -0.660 62.183 63.200 -0.596 0.000 0.766 422 S HN 0.645 nan 8.310 nan 0.000 0.533 423 L N 0.331 121.508 121.223 -0.077 0.000 2.477 423 L HA 0.373 4.760 4.340 0.078 0.000 0.220 423 L C 0.589 177.474 176.870 0.024 0.000 1.106 423 L CA -0.090 54.748 54.840 -0.004 0.000 0.851 423 L CB -0.257 41.804 42.059 0.003 0.000 0.994 423 L HN 0.244 nan 8.230 nan 0.000 0.462 424 L N 0.919 122.164 121.223 0.036 0.000 2.456 424 L HA 0.005 4.392 4.340 0.078 0.000 0.272 424 L C 0.032 176.954 176.870 0.088 0.000 1.189 424 L CA 0.115 54.997 54.840 0.071 0.000 0.846 424 L CB 0.094 42.215 42.059 0.104 0.000 1.111 424 L HN 0.205 nan 8.230 nan 0.000 0.475 425 N N 4.038 122.757 118.700 0.032 0.000 2.458 425 N HA 0.203 4.990 4.740 0.078 0.000 0.270 425 N C -2.318 173.123 175.510 -0.113 0.000 1.102 425 N CA -1.142 51.888 53.050 -0.034 0.000 0.967 425 N CB 0.462 38.933 38.487 -0.027 0.000 1.078 425 N HN 0.416 nan 8.380 nan 0.000 0.471 426 P HA 0.099 nan 4.420 nan 0.000 0.269 426 P C -2.429 174.765 177.300 -0.176 0.000 1.209 426 P CA -0.884 61.813 63.100 -0.671 0.000 0.776 426 P CB 0.044 30.992 31.700 -1.253 0.000 0.876 427 P HA 0.117 nan 4.420 nan 0.000 0.274 427 P C 0.811 178.230 177.300 0.198 0.000 1.260 427 P CA -0.036 63.137 63.100 0.121 0.000 0.793 427 P CB 1.171 33.008 31.700 0.228 0.000 1.048 428 E N -0.376 119.922 120.200 0.164 0.000 2.033 428 E HA -0.037 4.360 4.350 0.078 0.000 0.189 428 E C -0.332 176.406 176.600 0.230 0.000 0.979 428 E CA 1.474 57.964 56.400 0.149 0.000 0.802 428 E CB -0.070 29.681 29.700 0.084 0.000 0.763 428 E HN 0.796 nan 8.360 nan 0.000 0.449 429 T N -2.481 112.206 114.554 0.222 0.000 1.707 429 T HA -0.119 4.277 4.350 0.078 0.000 0.639 429 T C 0.142 174.809 174.700 -0.055 0.000 0.934 429 T CA 0.163 62.308 62.100 0.076 0.000 3.388 429 T CB -1.709 67.208 68.868 0.081 0.000 1.984 429 T HN 0.172 nan 8.240 nan 0.000 0.452 430 L N 1.945 123.032 121.223 -0.226 0.000 2.515 430 L HA 0.279 4.666 4.340 0.078 0.000 0.223 430 L C 1.281 177.958 176.870 -0.322 0.000 1.079 430 L CA 0.124 54.725 54.840 -0.398 0.000 0.857 430 L CB -0.248 41.536 42.059 -0.459 0.000 1.050 430 L HN 0.887 nan 8.230 nan 0.000 0.476 431 N N 0.532 119.154 118.700 -0.130 0.000 2.725 431 N HA -0.158 4.628 4.740 0.078 0.000 0.251 431 N C -0.190 175.263 175.510 -0.094 0.000 1.031 431 N CA 0.342 53.355 53.050 -0.062 0.000 0.720 431 N CB -1.431 37.069 38.487 0.021 0.000 0.930 431 N HN 0.086 nan 8.380 nan 0.000 0.543 432 V N 0.000 119.844 119.914 -0.117 0.000 2.409 432 V HA 0.000 4.167 4.120 0.078 0.000 0.244 432 V CA 0.000 62.229 62.300 -0.119 0.000 1.235 432 V CB 0.000 31.726 31.823 -0.163 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556