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 3o4x_1_B DATA FIRST_RESID 134 DATA SEQUENCE RSAMMYIQEL RSGLRDMHLL SCLESLRVSL NNNPVSWVQT FGAEGLASLL DATA SEQUENCE DILKRLHDXK EETSGNYDSR NQHEIIRCLK AFMNNKFGIK TMLETEEGIL DATA SEQUENCE LLVRAMDPAV PNMMIDAAKL LSALCILPQP EDMNERVLEA MTERAEMDEV DATA SEQUENCE ERFQPLLDGL KSGTSIALKV GCLQLINALI TPAEELDFRV HIRSELMRLG DATA SEQUENCE LHQVLQELRE IENEDMKVQL CVFDEQGDED FFDLKGRLDD IRMEMDDFGE DATA SEQUENCE VFQIILNTVK DSKAEPHFLS ILQHLLLVRN DYEARPQYYK LIEECVSQIV DATA SEQUENCE LHKNGTDPDF KCRHLQIDI 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 134 R HA 0.000 nan 4.340 nan 0.000 0.208 134 R C 0.000 176.356 176.300 0.093 0.000 0.893 134 R CA 0.000 56.165 56.100 0.108 0.000 0.921 134 R CB 0.000 30.488 30.300 0.313 0.000 0.687 135 S N 0.258 116.092 115.700 0.223 0.000 2.603 135 S HA 0.005 4.478 4.470 0.004 0.000 0.229 135 S C 1.527 176.247 174.600 0.200 0.000 0.972 135 S CA 0.762 59.065 58.200 0.170 0.000 0.935 135 S CB 0.153 63.452 63.200 0.164 0.000 0.769 135 S HN 0.581 nan 8.310 nan 0.000 0.536 136 A N 1.973 124.834 122.820 0.069 0.000 1.940 136 A HA -0.042 4.281 4.320 0.004 0.000 0.219 136 A C 2.154 179.815 177.584 0.129 0.000 1.176 136 A CA 1.811 53.786 52.037 -0.104 0.000 0.631 136 A CB -0.720 17.755 19.000 -0.876 0.000 0.814 136 A HN 0.550 nan 8.150 nan 0.000 0.446 137 M N -1.288 118.323 119.600 0.019 0.000 2.229 137 M HA -0.047 4.435 4.480 0.004 0.000 0.264 137 M C 1.957 178.288 176.300 0.052 0.000 1.063 137 M CA 1.310 56.620 55.300 0.017 0.000 1.114 137 M CB -0.299 32.291 32.600 -0.017 0.000 1.387 137 M HN 0.308 nan 8.290 nan 0.000 0.420 138 M N -1.598 118.030 119.600 0.047 0.000 2.132 138 M HA -0.179 4.304 4.480 0.004 0.000 0.263 138 M C 2.038 178.368 176.300 0.050 0.000 1.065 138 M CA 1.747 57.049 55.300 0.002 0.000 1.122 138 M CB -1.235 31.318 32.600 -0.080 0.000 1.365 138 M HN 0.246 nan 8.290 nan 0.000 0.411 139 Y N 0.773 121.177 120.300 0.173 0.000 2.165 139 Y HA -0.202 4.350 4.550 0.004 0.000 0.286 139 Y C 2.335 178.348 175.900 0.188 0.000 1.155 139 Y CA 1.562 59.800 58.100 0.229 0.000 1.164 139 Y CB -0.976 37.717 38.460 0.387 0.000 0.978 139 Y HN 0.203 nan 8.280 nan 0.000 0.513 140 I N -0.551 120.194 120.570 0.292 0.000 2.286 140 I HA -0.334 3.838 4.170 0.004 0.000 0.248 140 I C 2.498 178.653 176.117 0.063 0.000 1.115 140 I CA 1.553 62.906 61.300 0.088 0.000 1.392 140 I CB -0.493 37.467 38.000 -0.067 0.000 1.065 140 I HN 0.263 nan 8.210 nan 0.000 0.418 141 Q N 0.959 120.797 119.800 0.063 0.000 2.083 141 Q HA -0.206 4.137 4.340 0.004 0.000 0.198 141 Q C 2.149 178.180 176.000 0.051 0.000 0.969 141 Q CA 1.321 57.146 55.803 0.037 0.000 0.838 141 Q CB 0.088 28.838 28.738 0.019 0.000 0.900 141 Q HN 0.479 nan 8.270 nan 0.000 0.436 142 E N 0.114 120.363 120.200 0.082 0.000 2.097 142 E HA -0.223 4.129 4.350 0.004 0.000 0.196 142 E C 2.050 178.709 176.600 0.098 0.000 1.000 142 E CA 1.288 57.743 56.400 0.092 0.000 0.804 142 E CB -0.063 29.719 29.700 0.137 0.000 0.740 142 E HN 0.378 nan 8.360 nan 0.000 0.454 143 L N 0.125 121.421 121.223 0.122 0.000 2.027 143 L HA -0.135 4.207 4.340 0.004 0.000 0.206 143 L C 2.326 179.227 176.870 0.052 0.000 1.074 143 L CA 1.033 55.930 54.840 0.095 0.000 0.745 143 L CB -0.310 41.813 42.059 0.107 0.000 0.898 143 L HN -0.004 nan 8.230 nan 0.000 0.433 144 R N 0.039 120.561 120.500 0.036 0.000 2.339 144 R HA -0.037 4.306 4.340 0.004 0.000 0.199 144 R C 2.048 178.357 176.300 0.015 0.000 1.018 144 R CA 0.888 56.998 56.100 0.015 0.000 1.036 144 R CB -0.188 30.112 30.300 0.001 0.000 0.899 144 R HN 0.427 nan 8.270 nan 0.000 0.473 145 S N -0.530 115.183 115.700 0.023 0.000 2.593 145 S HA 0.057 4.530 4.470 0.004 0.000 0.217 145 S C 1.168 175.776 174.600 0.014 0.000 0.966 145 S CA 0.273 58.481 58.200 0.015 0.000 0.914 145 S CB 0.408 63.617 63.200 0.014 0.000 0.776 145 S HN 0.394 nan 8.310 nan 0.000 0.523 146 G N 1.829 110.641 108.800 0.021 0.000 2.359 146 G HA2 -0.215 3.748 3.960 0.004 0.000 0.298 146 G HA3 -0.215 3.748 3.960 0.004 0.000 0.298 146 G C -0.248 174.668 174.900 0.026 0.000 1.030 146 G CA 0.213 45.326 45.100 0.022 0.000 1.149 146 G HN 0.594 nan 8.290 nan 0.000 0.512 147 L N -0.103 121.143 121.223 0.039 0.000 2.397 147 L HA 0.506 4.848 4.340 0.004 0.000 0.271 147 L C 1.350 178.266 176.870 0.077 0.000 1.148 147 L CA -0.312 54.560 54.840 0.054 0.000 0.825 147 L CB 0.560 42.666 42.059 0.079 0.000 1.117 147 L HN 0.372 nan 8.230 nan 0.000 0.456 148 R N 1.022 121.586 120.500 0.107 0.000 2.875 148 R HA 0.389 4.731 4.340 0.004 0.000 0.251 148 R C -0.415 175.975 176.300 0.151 0.000 1.123 148 R CA -1.034 55.132 56.100 0.111 0.000 1.064 148 R CB 0.847 31.204 30.300 0.095 0.000 1.205 148 R HN 0.620 nan 8.270 nan 0.000 0.503 149 D N 0.148 120.613 120.400 0.109 0.000 3.584 149 D HA -0.268 4.374 4.640 0.004 0.000 0.153 149 D C 1.337 177.675 176.300 0.064 0.000 0.949 149 D CA 1.881 55.939 54.000 0.096 0.000 1.011 149 D CB -0.339 40.512 40.800 0.085 0.000 0.476 149 D HN 0.423 nan 8.370 nan 0.000 0.460 150 M N -0.546 119.047 119.600 -0.013 0.000 2.419 150 M HA 0.003 4.486 4.480 0.004 0.000 0.264 150 M C 2.059 178.311 176.300 -0.080 0.000 1.082 150 M CA 1.423 56.690 55.300 -0.056 0.000 1.119 150 M CB -1.407 31.134 32.600 -0.099 0.000 1.398 150 M HN 0.363 nan 8.290 nan 0.000 0.453 151 H N 0.340 119.437 119.070 0.046 0.000 2.290 151 H HA -0.155 4.403 4.556 0.004 0.000 0.298 151 H C 2.038 177.394 175.328 0.046 0.000 1.087 151 H CA 1.690 57.764 56.048 0.043 0.000 1.291 151 H CB -0.260 29.524 29.762 0.038 0.000 1.369 151 H HN 0.188 nan 8.280 nan 0.000 0.492 152 L N 0.240 121.562 121.223 0.164 0.000 2.083 152 L HA -0.127 4.215 4.340 0.004 0.000 0.209 152 L C 2.098 179.007 176.870 0.066 0.000 1.083 152 L CA 1.192 56.094 54.840 0.103 0.000 0.752 152 L CB -0.472 41.633 42.059 0.077 0.000 0.899 152 L HN 0.253 nan 8.230 nan 0.000 0.433 153 L N -1.546 119.702 121.223 0.041 0.000 2.093 153 L HA -0.122 4.221 4.340 0.004 0.000 0.208 153 L C 2.611 179.493 176.870 0.021 0.000 1.085 153 L CA 1.924 56.771 54.840 0.011 0.000 0.755 153 L CB -0.735 41.319 42.059 -0.007 0.000 0.904 153 L HN 0.342 nan 8.230 nan 0.000 0.435 154 S N -1.868 113.855 115.700 0.038 0.000 2.383 154 S HA -0.231 4.241 4.470 0.004 0.000 0.227 154 S C 2.277 176.925 174.600 0.079 0.000 1.026 154 S CA 1.252 59.480 58.200 0.048 0.000 0.981 154 S CB -0.720 62.510 63.200 0.051 0.000 0.818 154 S HN 0.741 nan 8.310 nan 0.000 0.472 155 C N 1.034 120.398 119.300 0.107 0.000 2.453 155 C HA 0.078 4.540 4.460 0.004 0.000 0.277 155 C C 2.437 177.506 174.990 0.132 0.000 1.262 155 C CA 0.771 59.886 59.018 0.161 0.000 1.718 155 C CB -1.591 26.252 27.740 0.172 0.000 2.031 155 C HN 0.646 nan 8.230 nan 0.000 0.480 156 L N 0.530 121.793 121.223 0.066 0.000 2.093 156 L HA -0.117 4.225 4.340 0.004 0.000 0.208 156 L C 2.709 179.559 176.870 -0.033 0.000 1.085 156 L CA 1.990 56.834 54.840 0.007 0.000 0.755 156 L CB -0.830 41.227 42.059 -0.004 0.000 0.904 156 L HN 0.461 nan 8.230 nan 0.000 0.435 157 E N -0.424 119.766 120.200 -0.016 0.000 2.058 157 E HA -0.255 4.097 4.350 0.004 0.000 0.194 157 E C 2.370 178.955 176.600 -0.026 0.000 0.997 157 E CA 1.507 57.887 56.400 -0.032 0.000 0.801 157 E CB -0.005 29.684 29.700 -0.019 0.000 0.746 157 E HN 0.273 nan 8.360 nan 0.000 0.450 158 S N -0.094 115.623 115.700 0.029 0.000 2.402 158 S HA -0.127 4.345 4.470 0.004 0.000 0.229 158 S C 1.854 176.455 174.600 0.001 0.000 1.021 158 S CA 0.683 58.928 58.200 0.076 0.000 0.974 158 S CB -0.142 63.174 63.200 0.194 0.000 0.800 158 S HN 0.257 nan 8.310 nan 0.000 0.484 159 L N 1.895 123.032 121.223 -0.143 0.000 2.156 159 L HA 0.187 4.530 4.340 0.004 0.000 0.208 159 L C 2.328 178.987 176.870 -0.351 0.000 1.095 159 L CA 1.665 56.192 54.840 -0.521 0.000 0.770 159 L CB -0.699 41.063 42.059 -0.495 0.000 0.914 159 L HN 0.242 nan 8.230 nan 0.000 0.439 160 R N -1.095 119.284 120.500 -0.200 0.000 2.075 160 R HA -0.109 4.233 4.340 0.004 0.000 0.232 160 R C 2.077 178.279 176.300 -0.165 0.000 1.126 160 R CA 1.692 57.696 56.100 -0.159 0.000 0.963 160 R CB -0.268 29.963 30.300 -0.115 0.000 0.858 160 R HN 0.325 nan 8.270 nan 0.000 0.435 161 V N 0.561 120.387 119.914 -0.147 0.000 2.287 161 V HA -0.282 3.840 4.120 0.004 0.000 0.248 161 V C 2.266 178.230 176.094 -0.217 0.000 1.053 161 V CA 2.238 64.454 62.300 -0.141 0.000 1.027 161 V CB -0.479 31.287 31.823 -0.095 0.000 0.646 161 V HN 0.399 nan 8.190 nan 0.000 0.447 162 S N 0.167 115.687 115.700 -0.300 0.000 2.359 162 S HA -0.182 4.291 4.470 0.004 0.000 0.224 162 S C 1.887 176.122 174.600 -0.608 0.000 1.035 162 S CA 1.730 59.601 58.200 -0.549 0.000 1.018 162 S CB -0.474 62.307 63.200 -0.698 0.000 0.876 162 S HN 0.476 nan 8.310 nan 0.000 0.448 163 L N 1.653 122.624 121.223 -0.420 0.000 2.191 163 L HA -0.087 4.255 4.340 0.004 0.000 0.212 163 L C 2.085 178.864 176.870 -0.152 0.000 1.103 163 L CA 0.748 55.454 54.840 -0.224 0.000 0.769 163 L CB -0.515 41.470 42.059 -0.123 0.000 0.908 163 L HN 0.280 nan 8.230 nan 0.000 0.438 164 N N -0.317 118.286 118.700 -0.162 0.000 2.333 164 N HA -0.066 4.677 4.740 0.004 0.000 0.178 164 N C 1.236 176.672 175.510 -0.122 0.000 1.018 164 N CA 0.861 53.843 53.050 -0.113 0.000 0.882 164 N CB -0.043 38.386 38.487 -0.096 0.000 0.984 164 N HN 0.374 nan 8.380 nan 0.000 0.434 165 N N 0.376 118.970 118.700 -0.178 0.000 2.250 165 N HA 0.068 4.811 4.740 0.004 0.000 0.190 165 N C -0.206 175.191 175.510 -0.187 0.000 1.116 165 N CA -0.011 52.943 53.050 -0.161 0.000 0.881 165 N CB 0.306 38.700 38.487 -0.155 0.000 1.006 165 N HN 0.155 nan 8.380 nan 0.000 0.491 166 N N 2.120 120.655 118.700 -0.275 0.000 2.493 166 N HA 0.271 5.013 4.740 0.004 0.000 0.275 166 N C -2.159 173.309 175.510 -0.071 0.000 1.186 166 N CA -0.775 52.127 53.050 -0.246 0.000 0.978 166 N CB 0.547 38.707 38.487 -0.545 0.000 1.184 166 N HN 0.084 nan 8.380 nan 0.000 0.487 167 P HA 0.088 nan 4.420 nan 0.000 0.274 167 P C 0.924 178.279 177.300 0.092 0.000 1.256 167 P CA -0.373 62.751 63.100 0.041 0.000 0.795 167 P CB 0.738 32.467 31.700 0.048 0.000 1.038 168 V N -0.024 119.926 119.914 0.061 0.000 2.453 168 V HA -0.261 3.861 4.120 0.004 0.000 0.252 168 V C 2.826 178.967 176.094 0.078 0.000 1.068 168 V CA 2.485 64.822 62.300 0.062 0.000 1.070 168 V CB -1.730 30.110 31.823 0.029 0.000 0.664 168 V HN 0.786 nan 8.190 nan 0.000 0.461 169 S N -0.646 115.101 115.700 0.077 0.000 2.365 169 S HA -0.336 4.137 4.470 0.004 0.000 0.225 169 S C 1.681 176.356 174.600 0.125 0.000 1.039 169 S CA 2.217 60.457 58.200 0.067 0.000 1.033 169 S CB -0.633 62.609 63.200 0.070 0.000 0.887 169 S HN 0.764 nan 8.310 nan 0.000 0.447 170 W N 1.506 122.816 121.300 0.016 0.000 2.363 170 W HA -0.075 4.588 4.660 0.004 0.000 0.296 170 W C 2.052 178.629 176.519 0.097 0.000 1.212 170 W CA 1.550 58.926 57.345 0.051 0.000 1.260 170 W CB -0.343 29.139 29.460 0.036 0.000 1.131 170 W HN 0.172 nan 8.180 nan 0.000 0.530 171 V N 0.431 120.563 119.914 0.363 0.000 2.515 171 V HA -0.303 3.820 4.120 0.004 0.000 0.250 171 V C 2.148 178.390 176.094 0.245 0.000 1.058 171 V CA 2.041 64.522 62.300 0.301 0.000 1.064 171 V CB -1.008 30.916 31.823 0.169 0.000 0.675 171 V HN 0.254 nan 8.190 nan 0.000 0.461 172 Q N 0.539 120.398 119.800 0.098 0.000 2.124 172 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 172 Q C 2.314 178.322 176.000 0.013 0.000 0.977 172 Q CA 2.122 57.896 55.803 -0.047 0.000 0.850 172 Q CB -0.313 28.265 28.738 -0.266 0.000 0.901 172 Q HN 0.842 nan 8.270 nan 0.000 0.429 173 T N -2.031 112.506 114.554 -0.029 0.000 3.081 173 T HA -0.012 4.341 4.350 0.004 0.000 0.255 173 T C 1.311 175.984 174.700 -0.045 0.000 1.113 173 T CA 0.045 62.106 62.100 -0.065 0.000 1.082 173 T CB -0.150 68.642 68.868 -0.127 0.000 0.939 173 T HN 0.157 nan 8.240 nan 0.000 0.506 174 F N 2.823 122.670 119.950 -0.172 0.000 2.118 174 F HA 0.330 4.859 4.527 0.004 0.000 0.293 174 F C 1.796 177.671 175.800 0.124 0.000 1.102 174 F CA 0.829 58.780 58.000 -0.082 0.000 1.247 174 F CB -0.876 38.076 39.000 -0.080 0.000 1.017 174 F HN 0.435 nan 8.300 nan 0.000 0.475 175 G N 0.444 109.497 108.800 0.422 0.000 2.578 175 G HA2 -0.392 3.570 3.960 0.004 0.000 0.313 175 G HA3 -0.392 3.570 3.960 0.004 0.000 0.313 175 G C 1.186 176.241 174.900 0.258 0.000 1.324 175 G CA 0.904 46.279 45.100 0.459 0.000 0.955 175 G HN 1.013 nan 8.290 nan 0.000 0.541 176 A N -1.304 121.631 122.820 0.192 0.000 1.902 176 A HA 0.016 4.339 4.320 0.004 0.000 0.217 176 A C 2.262 179.810 177.584 -0.060 0.000 1.181 176 A CA 2.468 54.545 52.037 0.067 0.000 0.623 176 A CB -0.486 18.563 19.000 0.081 0.000 0.818 176 A HN 0.809 nan 8.150 nan 0.000 0.443 177 E N -1.003 119.139 120.200 -0.097 0.000 2.107 177 E HA -0.062 4.290 4.350 0.004 0.000 0.191 177 E C 2.078 178.504 176.600 -0.290 0.000 0.982 177 E CA 0.716 57.024 56.400 -0.153 0.000 0.809 177 E CB -0.265 29.360 29.700 -0.126 0.000 0.756 177 E HN 0.580 nan 8.360 nan 0.000 0.459 178 G N 0.857 109.338 108.800 -0.532 0.000 2.421 178 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 178 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 178 G C 1.480 175.943 174.900 -0.729 0.000 1.143 178 G CA 0.446 44.878 45.100 -1.113 0.000 0.784 178 G HN 0.210 nan 8.290 nan 0.000 0.541 179 L N 1.231 122.177 121.223 -0.461 0.000 2.072 179 L HA 0.287 4.630 4.340 0.004 0.000 0.205 179 L C 3.046 179.772 176.870 -0.240 0.000 1.079 179 L CA 1.956 56.561 54.840 -0.392 0.000 0.752 179 L CB -0.660 41.069 42.059 -0.551 0.000 0.906 179 L HN 0.202 nan 8.230 nan 0.000 0.436 180 A N -0.435 122.271 122.820 -0.189 0.000 1.927 180 A HA -0.307 4.015 4.320 0.004 0.000 0.220 180 A C 2.454 179.979 177.584 -0.098 0.000 1.185 180 A CA 2.692 54.656 52.037 -0.121 0.000 0.639 180 A CB -1.263 17.678 19.000 -0.098 0.000 0.820 180 A HN 0.694 nan 8.150 nan 0.000 0.451 181 S N -0.393 115.241 115.700 -0.110 0.000 2.387 181 S HA 0.022 4.495 4.470 0.004 0.000 0.226 181 S C 1.867 176.444 174.600 -0.037 0.000 1.026 181 S CA 1.126 59.288 58.200 -0.064 0.000 0.972 181 S CB -0.628 62.535 63.200 -0.060 0.000 0.814 181 S HN 0.432 nan 8.310 nan 0.000 0.477 182 L N 0.742 121.937 121.223 -0.047 0.000 2.083 182 L HA -0.031 4.311 4.340 0.004 0.000 0.209 182 L C 2.477 179.329 176.870 -0.031 0.000 1.083 182 L CA 1.226 56.053 54.840 -0.020 0.000 0.752 182 L CB -0.485 41.559 42.059 -0.025 0.000 0.899 182 L HN 0.340 nan 8.230 nan 0.000 0.433 183 L N -1.076 120.115 121.223 -0.053 0.000 2.109 183 L HA -0.182 4.161 4.340 0.004 0.000 0.207 183 L C 2.016 178.884 176.870 -0.005 0.000 1.086 183 L CA 0.853 55.676 54.840 -0.028 0.000 0.760 183 L CB -0.461 41.571 42.059 -0.046 0.000 0.910 183 L HN 0.198 nan 8.230 nan 0.000 0.437 184 D N 0.325 120.716 120.400 -0.015 0.000 2.178 184 D HA -0.107 4.535 4.640 0.004 0.000 0.202 184 D C 2.184 178.488 176.300 0.007 0.000 0.974 184 D CA 0.968 54.965 54.000 -0.005 0.000 0.841 184 D CB 0.137 40.928 40.800 -0.015 0.000 0.953 184 D HN 0.224 nan 8.370 nan 0.000 0.478 185 I N -0.283 120.290 120.570 0.004 0.000 2.286 185 I HA -0.169 4.004 4.170 0.004 0.000 0.245 185 I C 2.128 178.245 176.117 0.001 0.000 1.104 185 I CA 0.334 61.637 61.300 0.006 0.000 1.397 185 I CB -0.046 37.960 38.000 0.009 0.000 1.072 185 I HN 0.047 nan 8.210 nan 0.000 0.417 186 L N 0.793 122.020 121.223 0.006 0.000 2.131 186 L HA -0.197 4.145 4.340 0.004 0.000 0.210 186 L C 2.381 179.312 176.870 0.102 0.000 1.092 186 L CA 1.799 56.644 54.840 0.010 0.000 0.759 186 L CB -0.567 41.522 42.059 0.050 0.000 0.903 186 L HN 0.044 nan 8.230 nan 0.000 0.435 187 K N -0.239 120.220 120.400 0.098 0.000 2.057 187 K HA -0.192 4.130 4.320 0.004 0.000 0.206 187 K C 2.327 178.979 176.600 0.087 0.000 1.050 187 K CA 1.438 57.791 56.287 0.110 0.000 0.935 187 K CB -0.195 32.336 32.500 0.051 0.000 0.715 187 K HN 0.358 nan 8.250 nan 0.000 0.439 188 R N 0.603 121.129 120.500 0.044 0.000 2.066 188 R HA -0.044 4.298 4.340 0.004 0.000 0.232 188 R C 2.487 178.798 176.300 0.019 0.000 1.131 188 R CA 1.008 57.126 56.100 0.029 0.000 0.955 188 R CB -0.304 30.006 30.300 0.017 0.000 0.851 188 R HN 0.091 nan 8.270 nan 0.000 0.432 189 L N 0.187 121.398 121.223 -0.021 0.000 2.013 189 L HA -0.231 4.111 4.340 0.004 0.000 0.212 189 L C 2.278 179.100 176.870 -0.079 0.000 1.073 189 L CA 1.274 56.068 54.840 -0.077 0.000 0.753 189 L CB -0.805 41.161 42.059 -0.156 0.000 0.890 189 L HN 0.384 nan 8.230 nan 0.000 0.432 190 H N 0.055 119.126 119.070 0.002 0.000 2.566 190 H HA -0.011 4.547 4.556 0.004 0.000 0.285 190 H C -0.103 175.226 175.328 0.002 0.000 1.041 190 H CA 0.561 56.609 56.048 -0.000 0.000 1.207 190 H CB -0.423 29.337 29.762 -0.004 0.000 1.353 190 H HN 0.428 nan 8.280 nan 0.000 0.604 194 E N 0.906 121.130 120.200 0.040 0.000 3.649 194 E HA -0.247 4.105 4.350 0.004 0.000 0.305 194 E C -0.485 176.131 176.600 0.026 0.000 0.760 194 E CA 2.145 58.564 56.400 0.031 0.000 1.038 194 E CB -0.578 29.141 29.700 0.032 0.000 1.531 194 E HN 0.480 nan 8.360 nan 0.000 0.459 195 E N -1.328 118.889 120.200 0.027 0.000 2.754 195 E HA 0.647 4.999 4.350 0.004 0.000 0.224 195 E C 0.083 176.698 176.600 0.025 0.000 0.851 195 E CA -0.101 56.314 56.400 0.025 0.000 1.047 195 E CB 1.121 30.837 29.700 0.027 0.000 1.584 195 E HN 0.202 nan 8.360 nan 0.000 0.429 196 T N -2.601 111.967 114.554 0.024 0.000 2.887 196 T HA 0.387 4.739 4.350 0.004 0.000 0.292 196 T C 0.246 174.960 174.700 0.024 0.000 1.087 196 T CA -0.339 61.774 62.100 0.022 0.000 1.009 196 T CB 1.518 70.395 68.868 0.016 0.000 1.203 196 T HN 0.457 nan 8.240 nan 0.000 0.518 197 S N -0.464 115.248 115.700 0.021 0.000 3.450 197 S HA 0.051 4.524 4.470 0.004 0.000 0.288 197 S C 0.656 175.275 174.600 0.031 0.000 1.256 197 S CA 1.249 59.461 58.200 0.020 0.000 0.910 197 S CB -1.695 61.512 63.200 0.012 0.000 1.090 197 S HN 2.830 nan 8.310 nan 0.000 0.630 198 G N 0.987 109.809 108.800 0.038 0.000 3.295 198 G HA2 -0.232 3.731 3.960 0.004 0.000 0.686 198 G HA3 -0.232 3.731 3.960 0.004 0.000 0.686 198 G C 0.167 175.114 174.900 0.077 0.000 0.958 198 G CA 0.362 45.493 45.100 0.053 0.000 0.787 198 G HN 0.507 nan 8.290 nan 0.000 0.523 199 N N 1.575 120.316 118.700 0.067 0.000 2.149 199 N HA -0.208 4.535 4.740 0.004 0.000 0.188 199 N C 1.832 177.426 175.510 0.140 0.000 1.019 199 N CA 2.518 55.610 53.050 0.070 0.000 0.857 199 N CB -0.163 38.338 38.487 0.023 0.000 0.997 199 N HN 1.497 nan 8.380 nan 0.000 0.426 200 Y N 0.641 120.938 120.300 -0.004 0.000 2.843 200 Y HA -0.410 4.142 4.550 0.004 0.000 0.492 200 Y C 0.794 176.692 175.900 -0.002 0.000 1.055 200 Y CA 2.388 60.487 58.100 -0.002 0.000 2.997 200 Y CB -1.711 36.748 38.460 -0.002 0.000 0.837 200 Y HN 0.131 nan 8.280 nan 0.000 0.553 201 D N 0.842 121.147 120.400 -0.159 0.000 2.420 201 D HA -0.061 4.581 4.640 0.004 0.000 0.233 201 D C 1.995 178.163 176.300 -0.221 0.000 1.017 201 D CA 1.089 54.953 54.000 -0.227 0.000 0.951 201 D CB -0.373 40.388 40.800 -0.064 0.000 0.877 201 D HN 0.671 nan 8.370 nan 0.000 0.528 202 S N -0.402 115.171 115.700 -0.212 0.000 2.420 202 S HA -0.240 4.233 4.470 0.004 0.000 0.237 202 S C 1.864 176.380 174.600 -0.139 0.000 1.023 202 S CA 0.624 58.734 58.200 -0.149 0.000 0.991 202 S CB -0.086 63.050 63.200 -0.106 0.000 0.792 202 S HN 0.312 nan 8.310 nan 0.000 0.488 203 R N 1.449 121.779 120.500 -0.283 0.000 2.062 203 R HA 0.051 4.394 4.340 0.004 0.000 0.231 203 R C 2.401 178.619 176.300 -0.135 0.000 1.136 203 R CA 1.370 57.347 56.100 -0.204 0.000 0.948 203 R CB -0.570 29.518 30.300 -0.353 0.000 0.845 203 R HN 0.475 nan 8.270 nan 0.000 0.430 204 N N 1.054 119.651 118.700 -0.172 0.000 2.069 204 N HA -0.195 4.548 4.740 0.004 0.000 0.191 204 N C 1.869 177.333 175.510 -0.078 0.000 1.031 204 N CA 1.446 54.434 53.050 -0.103 0.000 0.852 204 N CB -0.127 38.307 38.487 -0.089 0.000 1.018 204 N HN 0.378 nan 8.380 nan 0.000 0.423 205 Q N -0.022 119.721 119.800 -0.095 0.000 2.002 205 Q HA -0.190 4.152 4.340 0.004 0.000 0.204 205 Q C 2.045 178.051 176.000 0.010 0.000 0.988 205 Q CA 1.350 57.102 55.803 -0.085 0.000 0.843 205 Q CB -0.485 28.165 28.738 -0.147 0.000 0.908 205 Q HN 0.617 nan 8.270 nan 0.000 0.420 206 H N -0.067 118.948 119.070 -0.091 0.000 2.390 206 H HA -0.178 4.380 4.556 0.004 0.000 0.298 206 H C 1.946 177.244 175.328 -0.049 0.000 1.106 206 H CA 1.253 57.264 56.048 -0.060 0.000 1.297 206 H CB 0.396 30.119 29.762 -0.065 0.000 1.375 206 H HN 0.157 nan 8.280 nan 0.000 0.509 207 E N 0.693 120.845 120.200 -0.081 0.000 2.150 207 E HA -0.085 4.268 4.350 0.004 0.000 0.193 207 E C 2.268 178.821 176.600 -0.080 0.000 0.985 207 E CA 0.741 57.056 56.400 -0.141 0.000 0.814 207 E CB -0.138 29.497 29.700 -0.110 0.000 0.752 207 E HN 0.559 nan 8.360 nan 0.000 0.466 208 I N -0.222 120.324 120.570 -0.039 0.000 2.226 208 I HA -0.254 3.918 4.170 0.004 0.000 0.245 208 I C 1.679 177.794 176.117 -0.004 0.000 1.100 208 I CA 0.620 61.908 61.300 -0.020 0.000 1.374 208 I CB -0.106 37.885 38.000 -0.015 0.000 1.057 208 I HN 0.150 nan 8.210 nan 0.000 0.413 209 I N 0.360 120.943 120.570 0.022 0.000 2.315 209 I HA -0.225 3.947 4.170 0.004 0.000 0.248 209 I C 2.549 178.685 176.117 0.033 0.000 1.117 209 I CA 1.457 62.789 61.300 0.054 0.000 1.404 209 I CB -0.499 37.572 38.000 0.118 0.000 1.071 209 I HN 0.061 nan 8.210 nan 0.000 0.419 210 R N -0.837 119.648 120.500 -0.026 0.000 2.092 210 R HA -0.138 4.204 4.340 0.004 0.000 0.231 210 R C 2.401 178.679 176.300 -0.037 0.000 1.119 210 R CA 1.589 57.650 56.100 -0.066 0.000 0.970 210 R CB -0.920 29.269 30.300 -0.185 0.000 0.864 210 R HN 0.369 nan 8.270 nan 0.000 0.440 211 C N 0.886 120.163 119.300 -0.039 0.000 2.425 211 C HA -0.064 4.398 4.460 0.004 0.000 0.277 211 C C 2.657 177.677 174.990 0.050 0.000 1.280 211 C CA 0.609 59.614 59.018 -0.021 0.000 1.744 211 C CB -0.879 26.837 27.740 -0.041 0.000 1.989 211 C HN 0.431 nan 8.230 nan 0.000 0.491 212 L N 0.701 121.951 121.223 0.046 0.000 2.017 212 L HA -0.160 4.182 4.340 0.004 0.000 0.208 212 L C 2.823 179.782 176.870 0.149 0.000 1.073 212 L CA 1.471 56.364 54.840 0.088 0.000 0.745 212 L CB -0.776 41.308 42.059 0.042 0.000 0.894 212 L HN 0.322 nan 8.230 nan 0.000 0.432 213 K N 0.817 121.271 120.400 0.090 0.000 2.032 213 K HA -0.217 4.105 4.320 0.004 0.000 0.209 213 K C 2.053 178.700 176.600 0.078 0.000 1.048 213 K CA 1.812 58.145 56.287 0.077 0.000 0.927 213 K CB -0.197 32.331 32.500 0.047 0.000 0.712 213 K HN 0.263 nan 8.250 nan 0.000 0.441 214 A N 0.877 123.734 122.820 0.061 0.000 1.883 214 A HA -0.196 4.126 4.320 0.004 0.000 0.217 214 A C 2.164 179.799 177.584 0.086 0.000 1.186 214 A CA 1.656 53.717 52.037 0.040 0.000 0.624 214 A CB -0.995 18.003 19.000 -0.004 0.000 0.822 214 A HN 0.495 nan 8.150 nan 0.000 0.444 215 F N 0.038 119.984 119.950 -0.006 0.000 2.154 215 F HA -0.140 4.390 4.527 0.004 0.000 0.301 215 F C 2.006 177.833 175.800 0.046 0.000 1.087 215 F CA 1.987 60.009 58.000 0.036 0.000 1.274 215 F CB -0.113 38.924 39.000 0.062 0.000 1.009 215 F HN 0.145 nan 8.300 nan 0.000 0.485 216 M N -0.156 119.539 119.600 0.158 0.000 2.505 216 M HA 0.015 4.497 4.480 0.004 0.000 0.230 216 M C 1.079 177.384 176.300 0.009 0.000 1.153 216 M CA 0.038 55.377 55.300 0.065 0.000 0.997 216 M CB -0.284 32.402 32.600 0.144 0.000 1.606 216 M HN 0.041 nan 8.290 nan 0.000 0.481 217 N N 2.256 120.955 118.700 -0.003 0.000 2.550 217 N HA -0.047 4.695 4.740 0.004 0.000 0.186 217 N C -0.280 175.223 175.510 -0.012 0.000 1.110 217 N CA 0.432 53.481 53.050 -0.003 0.000 0.912 217 N CB -0.016 38.469 38.487 -0.004 0.000 0.968 217 N HN 0.554 nan 8.380 nan 0.000 0.448 218 N N -1.754 116.928 118.700 -0.031 0.000 2.453 218 N HA 0.231 4.973 4.740 0.004 0.000 0.290 218 N C 0.185 175.696 175.510 0.002 0.000 1.250 218 N CA -0.721 52.323 53.050 -0.010 0.000 0.815 218 N CB 1.057 39.542 38.487 -0.004 0.000 1.381 218 N HN -0.302 nan 8.380 nan 0.000 0.510 219 K N -0.822 119.599 120.400 0.036 0.000 2.442 219 K HA -0.038 4.285 4.320 0.004 0.000 0.198 219 K C 0.453 177.111 176.600 0.097 0.000 1.042 219 K CA 0.785 57.103 56.287 0.053 0.000 0.958 219 K CB -0.287 32.246 32.500 0.055 0.000 0.766 219 K HN 0.528 nan 8.250 nan 0.000 0.474 220 F N 0.210 120.122 119.950 -0.064 0.000 2.374 220 F HA 0.135 4.665 4.527 0.004 0.000 0.291 220 F C 1.984 177.725 175.800 -0.100 0.000 1.084 220 F CA 0.873 58.832 58.000 -0.067 0.000 1.413 220 F CB -0.524 38.431 39.000 -0.076 0.000 1.099 220 F HN -0.077 nan 8.300 nan 0.000 0.534 221 G N 1.674 110.266 108.800 -0.347 0.000 2.476 221 G HA2 -0.281 3.681 3.960 0.004 0.000 0.218 221 G HA3 -0.281 3.681 3.960 0.004 0.000 0.218 221 G C 1.830 176.656 174.900 -0.123 0.000 1.164 221 G CA 1.523 46.318 45.100 -0.508 0.000 0.768 221 G HN 0.459 nan 8.290 nan 0.000 0.560 222 I N 0.323 120.848 120.570 -0.076 0.000 2.127 222 I HA -0.198 3.975 4.170 0.004 0.000 0.241 222 I C 2.724 178.816 176.117 -0.041 0.000 1.075 222 I CA 1.734 63.024 61.300 -0.017 0.000 1.334 222 I CB -0.262 37.737 38.000 -0.001 0.000 1.040 222 I HN 0.152 nan 8.210 nan 0.000 0.405 223 K N 0.426 120.774 120.400 -0.088 0.000 2.097 223 K HA -0.138 4.184 4.320 0.004 0.000 0.205 223 K C 2.072 178.595 176.600 -0.128 0.000 1.050 223 K CA 1.752 57.993 56.287 -0.076 0.000 0.938 223 K CB 0.001 32.486 32.500 -0.024 0.000 0.718 223 K HN 0.274 nan 8.250 nan 0.000 0.442 224 T N 1.130 115.512 114.554 -0.286 0.000 2.777 224 T HA -0.174 4.178 4.350 0.004 0.000 0.266 224 T C 1.668 176.337 174.700 -0.051 0.000 1.040 224 T CA 1.517 63.473 62.100 -0.240 0.000 1.141 224 T CB -0.155 68.467 68.868 -0.409 0.000 0.868 224 T HN 0.239 nan 8.240 nan 0.000 0.444 225 M N 1.108 120.720 119.600 0.022 0.000 2.086 225 M HA 0.044 4.526 4.480 0.004 0.000 0.261 225 M C 1.835 178.135 176.300 -0.001 0.000 1.067 225 M CA 1.574 56.890 55.300 0.027 0.000 1.116 225 M CB -0.632 32.010 32.600 0.071 0.000 1.348 225 M HN 0.136 nan 8.290 nan 0.000 0.407 226 L N -0.314 120.906 121.223 -0.004 0.000 2.353 226 L HA -0.183 4.159 4.340 0.004 0.000 0.220 226 L C 1.765 178.631 176.870 -0.006 0.000 1.133 226 L CA 1.106 55.944 54.840 -0.002 0.000 0.798 226 L CB -0.602 41.457 42.059 -0.000 0.000 0.922 226 L HN 0.443 nan 8.230 nan 0.000 0.445 227 E N -1.048 119.144 120.200 -0.013 0.000 2.340 227 E HA -0.017 4.336 4.350 0.004 0.000 0.194 227 E C 0.837 177.430 176.600 -0.011 0.000 0.996 227 E CA 0.285 56.680 56.400 -0.009 0.000 0.869 227 E CB 0.260 29.956 29.700 -0.006 0.000 0.835 227 E HN 0.441 nan 8.360 nan 0.000 0.493 228 T N -0.823 113.720 114.554 -0.017 0.000 2.926 228 T HA 0.054 4.406 4.350 0.004 0.000 0.307 228 T C 0.918 175.607 174.700 -0.018 0.000 1.059 228 T CA -0.327 61.760 62.100 -0.023 0.000 1.122 228 T CB 1.741 70.588 68.868 -0.035 0.000 0.972 228 T HN -0.032 nan 8.240 nan 0.000 0.545 229 E N 0.326 120.515 120.200 -0.018 0.000 2.216 229 E HA -0.085 4.267 4.350 0.004 0.000 0.192 229 E C 1.306 177.895 176.600 -0.018 0.000 0.988 229 E CA 0.749 57.139 56.400 -0.016 0.000 0.834 229 E CB 0.215 29.906 29.700 -0.014 0.000 0.772 229 E HN 0.778 nan 8.360 nan 0.000 0.479 230 E N -1.414 118.774 120.200 -0.021 0.000 2.511 230 E HA 0.129 4.481 4.350 0.004 0.000 0.209 230 E C 1.252 177.838 176.600 -0.023 0.000 0.986 230 E CA 0.417 56.804 56.400 -0.023 0.000 0.974 230 E CB 0.544 30.231 29.700 -0.022 0.000 1.030 230 E HN 0.301 nan 8.360 nan 0.000 0.490 231 G N 2.298 111.085 108.800 -0.022 0.000 2.681 231 G HA2 -0.313 3.649 3.960 0.004 0.000 0.220 231 G HA3 -0.313 3.649 3.960 0.004 0.000 0.220 231 G C 1.446 176.340 174.900 -0.011 0.000 1.210 231 G CA 1.334 46.422 45.100 -0.019 0.000 0.783 231 G HN 0.219 nan 8.290 nan 0.000 0.609 232 I N 0.636 121.201 120.570 -0.008 0.000 2.127 232 I HA -0.128 4.044 4.170 0.004 0.000 0.241 232 I C 2.756 178.863 176.117 -0.016 0.000 1.075 232 I CA 1.102 62.399 61.300 -0.005 0.000 1.334 232 I CB -1.337 36.661 38.000 -0.002 0.000 1.040 232 I HN 0.214 nan 8.210 nan 0.000 0.405 233 L N 1.143 122.349 121.223 -0.028 0.000 2.013 233 L HA -0.195 4.147 4.340 0.004 0.000 0.212 233 L C 2.360 179.187 176.870 -0.073 0.000 1.073 233 L CA 1.864 56.674 54.840 -0.050 0.000 0.753 233 L CB -0.711 41.317 42.059 -0.052 0.000 0.890 233 L HN 0.127 nan 8.230 nan 0.000 0.432 234 L N -1.435 119.754 121.223 -0.058 0.000 2.275 234 L HA -0.152 4.190 4.340 0.004 0.000 0.215 234 L C 2.191 179.059 176.870 -0.004 0.000 1.119 234 L CA 0.215 55.018 54.840 -0.060 0.000 0.790 234 L CB -0.409 41.655 42.059 0.009 0.000 0.919 234 L HN 0.307 nan 8.230 nan 0.000 0.443 235 L N -1.278 119.947 121.223 0.003 0.000 2.240 235 L HA -0.049 4.293 4.340 0.004 0.000 0.211 235 L C 2.195 179.071 176.870 0.010 0.000 1.106 235 L CA 1.283 56.138 54.840 0.026 0.000 0.793 235 L CB -0.122 41.952 42.059 0.025 0.000 0.927 235 L HN -0.050 nan 8.230 nan 0.000 0.446 236 V N -0.645 119.256 119.914 -0.022 0.000 2.407 236 V HA -0.183 3.940 4.120 0.004 0.000 0.245 236 V C 2.462 178.522 176.094 -0.057 0.000 1.041 236 V CA 1.297 63.576 62.300 -0.035 0.000 1.040 236 V CB -0.530 31.263 31.823 -0.050 0.000 0.671 236 V HN 0.384 nan 8.190 nan 0.000 0.455 237 R N 0.485 120.912 120.500 -0.121 0.000 2.241 237 R HA -0.051 4.291 4.340 0.004 0.000 0.224 237 R C 2.125 178.390 176.300 -0.059 0.000 1.101 237 R CA 1.156 57.131 56.100 -0.208 0.000 0.995 237 R CB -0.402 29.581 30.300 -0.529 0.000 0.870 237 R HN 0.532 nan 8.270 nan 0.000 0.463 238 A N 0.660 123.509 122.820 0.048 0.000 2.123 238 A HA 0.071 4.393 4.320 0.004 0.000 0.214 238 A C 1.102 178.724 177.584 0.063 0.000 1.152 238 A CA 0.169 52.293 52.037 0.145 0.000 0.728 238 A CB 0.021 19.100 19.000 0.133 0.000 0.814 238 A HN 0.131 nan 8.150 nan 0.000 0.464 239 M N 1.768 121.385 119.600 0.028 0.000 2.341 239 M HA 0.114 4.597 4.480 0.004 0.000 0.336 239 M C -0.952 175.354 176.300 0.010 0.000 1.489 239 M CA 0.240 55.547 55.300 0.012 0.000 1.278 239 M CB -0.044 32.561 32.600 0.009 0.000 1.657 239 M HN 0.096 nan 8.290 nan 0.000 0.455 240 D N 5.445 125.848 120.400 0.005 0.000 2.402 240 D HA 0.310 4.953 4.640 0.004 0.000 0.252 240 D C -2.125 174.170 176.300 -0.009 0.000 1.294 240 D CA -1.845 52.157 54.000 0.004 0.000 0.948 240 D CB 2.006 42.816 40.800 0.015 0.000 1.202 240 D HN 0.120 nan 8.370 nan 0.000 0.561 241 P HA -0.122 nan 4.420 nan 0.000 0.220 241 P C 1.032 178.325 177.300 -0.012 0.000 1.144 241 P CA 1.045 64.140 63.100 -0.009 0.000 0.800 241 P CB 0.353 32.052 31.700 -0.002 0.000 0.772 242 A N -0.728 122.087 122.820 -0.008 0.000 1.930 242 A HA -0.068 4.255 4.320 0.004 0.000 0.217 242 A C 1.297 178.872 177.584 -0.016 0.000 1.175 242 A CA 1.259 53.293 52.037 -0.006 0.000 0.627 242 A CB -0.836 18.165 19.000 0.002 0.000 0.815 242 A HN 0.226 nan 8.150 nan 0.000 0.443 243 V N 0.678 120.574 119.914 -0.029 0.000 2.266 243 V HA 0.369 4.491 4.120 0.004 0.000 0.271 243 V C -2.257 173.784 176.094 -0.088 0.000 1.032 243 V CA -1.783 60.483 62.300 -0.057 0.000 0.806 243 V CB 1.506 33.289 31.823 -0.066 0.000 1.052 243 V HN 0.184 nan 8.190 nan 0.000 0.449 244 P HA -0.037 nan 4.420 nan 0.000 0.215 244 P C 1.342 178.576 177.300 -0.109 0.000 1.157 244 P CA 1.188 64.246 63.100 -0.071 0.000 0.859 244 P CB 0.207 31.880 31.700 -0.045 0.000 0.786 245 N N -0.533 118.073 118.700 -0.156 0.000 2.104 245 N HA -0.170 4.572 4.740 0.004 0.000 0.190 245 N C 1.763 177.042 175.510 -0.386 0.000 1.024 245 N CA 1.229 54.155 53.050 -0.206 0.000 0.853 245 N CB -0.827 37.554 38.487 -0.177 0.000 1.008 245 N HN 0.204 nan 8.380 nan 0.000 0.424 246 M N 0.587 119.821 119.600 -0.610 0.000 2.065 246 M HA -0.157 4.325 4.480 0.004 0.000 0.259 246 M C 2.319 178.527 176.300 -0.153 0.000 1.071 246 M CA 1.473 56.469 55.300 -0.507 0.000 1.109 246 M CB -0.103 32.289 32.600 -0.347 0.000 1.313 246 M HN 0.085 nan 8.290 nan 0.000 0.408 247 M N 0.461 119.997 119.600 -0.107 0.000 2.082 247 M HA -0.269 4.214 4.480 0.004 0.000 0.258 247 M C 1.977 178.264 176.300 -0.022 0.000 1.069 247 M CA 2.037 57.313 55.300 -0.040 0.000 1.102 247 M CB -0.394 32.188 32.600 -0.030 0.000 1.336 247 M HN 0.451 nan 8.290 nan 0.000 0.404 248 I N 0.502 121.050 120.570 -0.036 0.000 2.145 248 I HA -0.378 3.794 4.170 0.004 0.000 0.244 248 I C 1.622 177.751 176.117 0.020 0.000 1.075 248 I CA 1.872 63.168 61.300 -0.007 0.000 1.332 248 I CB -0.645 37.348 38.000 -0.011 0.000 1.033 248 I HN 0.370 nan 8.210 nan 0.000 0.410 249 D N 0.600 121.022 120.400 0.036 0.000 2.149 249 D HA -0.085 4.558 4.640 0.004 0.000 0.201 249 D C 2.153 178.490 176.300 0.063 0.000 0.972 249 D CA 1.349 55.395 54.000 0.076 0.000 0.835 249 D CB -0.132 40.764 40.800 0.159 0.000 0.966 249 D HN 0.357 nan 8.370 nan 0.000 0.476 250 A N 0.730 123.581 122.820 0.051 0.000 1.898 250 A HA 0.161 4.484 4.320 0.004 0.000 0.214 250 A C 2.243 179.852 177.584 0.041 0.000 1.183 250 A CA 1.570 53.637 52.037 0.049 0.000 0.622 250 A CB -0.734 18.294 19.000 0.047 0.000 0.824 250 A HN 0.197 nan 8.150 nan 0.000 0.444 251 A N -0.085 122.755 122.820 0.035 0.000 1.940 251 A HA -0.191 4.131 4.320 0.004 0.000 0.219 251 A C 2.096 179.705 177.584 0.042 0.000 1.176 251 A CA 2.036 54.095 52.037 0.038 0.000 0.631 251 A CB -0.473 18.548 19.000 0.034 0.000 0.814 251 A HN 0.512 nan 8.150 nan 0.000 0.446 252 K N -0.572 119.852 120.400 0.040 0.000 2.063 252 K HA -0.113 4.210 4.320 0.004 0.000 0.208 252 K C 1.842 178.468 176.600 0.043 0.000 1.048 252 K CA 1.511 57.822 56.287 0.041 0.000 0.928 252 K CB -0.321 32.203 32.500 0.040 0.000 0.713 252 K HN 0.529 nan 8.250 nan 0.000 0.442 253 L N 0.366 121.616 121.223 0.046 0.000 2.005 253 L HA -0.194 4.149 4.340 0.004 0.000 0.207 253 L C 2.260 179.157 176.870 0.045 0.000 1.072 253 L CA 1.048 55.916 54.840 0.047 0.000 0.744 253 L CB -0.452 41.638 42.059 0.051 0.000 0.895 253 L HN 0.157 nan 8.230 nan 0.000 0.433 254 L N -0.701 120.549 121.223 0.045 0.000 2.079 254 L HA -0.228 4.114 4.340 0.004 0.000 0.210 254 L C 2.689 179.591 176.870 0.053 0.000 1.081 254 L CA 1.267 56.135 54.840 0.046 0.000 0.752 254 L CB -0.617 41.469 42.059 0.045 0.000 0.896 254 L HN 0.207 nan 8.230 nan 0.000 0.433 255 S N -0.140 115.592 115.700 0.054 0.000 2.368 255 S HA -0.145 4.328 4.470 0.004 0.000 0.225 255 S C 2.210 176.840 174.600 0.050 0.000 1.030 255 S CA 1.123 59.357 58.200 0.057 0.000 0.999 255 S CB -0.372 62.860 63.200 0.053 0.000 0.844 255 S HN 0.505 nan 8.310 nan 0.000 0.459 256 A N 1.283 124.129 122.820 0.044 0.000 1.969 256 A HA 0.096 4.418 4.320 0.004 0.000 0.218 256 A C 2.102 179.710 177.584 0.039 0.000 1.169 256 A CA 0.886 52.947 52.037 0.040 0.000 0.635 256 A CB -0.606 18.416 19.000 0.037 0.000 0.810 256 A HN 0.432 nan 8.150 nan 0.000 0.445 257 L N -0.912 120.336 121.223 0.041 0.000 2.056 257 L HA -0.227 4.115 4.340 0.004 0.000 0.207 257 L C 2.695 179.589 176.870 0.040 0.000 1.078 257 L CA 1.185 56.048 54.840 0.038 0.000 0.749 257 L CB -0.656 41.426 42.059 0.037 0.000 0.901 257 L HN 0.470 nan 8.230 nan 0.000 0.433 258 C N 0.387 119.717 119.300 0.050 0.000 2.401 258 C HA -0.176 4.286 4.460 0.004 0.000 0.276 258 C C 2.344 177.364 174.990 0.050 0.000 1.233 258 C CA 0.965 60.018 59.018 0.058 0.000 1.753 258 C CB -0.887 26.897 27.740 0.075 0.000 2.029 258 C HN 0.621 nan 8.230 nan 0.000 0.478 259 I N -1.656 118.941 120.570 0.045 0.000 3.806 259 I HA 0.270 4.442 4.170 0.004 0.000 0.321 259 I C 0.092 176.228 176.117 0.031 0.000 1.315 259 I CA 0.013 61.336 61.300 0.039 0.000 1.148 259 I CB -0.478 37.545 38.000 0.039 0.000 1.028 259 I HN -0.035 nan 8.210 nan 0.000 0.415 260 L N 2.489 123.729 121.223 0.029 0.000 2.380 260 L HA 0.334 4.676 4.340 0.004 0.000 0.273 260 L C -1.129 175.753 176.870 0.020 0.000 1.138 260 L CA -1.230 53.624 54.840 0.024 0.000 0.832 260 L CB 0.304 42.377 42.059 0.023 0.000 1.124 260 L HN -0.002 nan 8.230 nan 0.000 0.454 261 P HA -0.064 nan 4.420 nan 0.000 0.215 261 P C -0.618 176.689 177.300 0.012 0.000 1.157 261 P CA 1.067 64.176 63.100 0.014 0.000 0.859 261 P CB 0.296 32.004 31.700 0.014 0.000 0.786 262 Q N -0.138 119.670 119.800 0.013 0.000 2.337 262 Q HA 0.455 4.798 4.340 0.004 0.000 0.266 262 Q C -2.569 173.439 176.000 0.013 0.000 1.023 262 Q CA -2.270 53.540 55.803 0.012 0.000 0.829 262 Q CB 0.935 29.681 28.738 0.013 0.000 1.306 262 Q HN 0.127 nan 8.270 nan 0.000 0.449 263 P HA 0.254 nan 4.420 nan 0.000 0.298 263 P C 0.272 177.573 177.300 0.001 0.000 1.314 263 P CA -0.353 62.750 63.100 0.006 0.000 0.854 263 P CB 1.392 33.095 31.700 0.006 0.000 1.019 264 E N 1.130 121.329 120.200 -0.003 0.000 3.534 264 E HA -0.244 4.109 4.350 0.004 0.000 0.444 264 E C -0.246 176.345 176.600 -0.015 0.000 1.628 264 E CA 1.543 57.937 56.400 -0.011 0.000 1.458 264 E CB -1.374 28.316 29.700 -0.016 0.000 1.419 264 E HN 0.599 nan 8.360 nan 0.000 0.418 265 D N 1.382 121.766 120.400 -0.026 0.000 2.524 265 D HA 0.101 4.743 4.640 0.004 0.000 0.222 265 D C 1.166 177.456 176.300 -0.017 0.000 1.142 265 D CA -0.157 53.820 54.000 -0.038 0.000 0.973 265 D CB 0.418 41.171 40.800 -0.078 0.000 1.025 265 D HN 0.148 nan 8.370 nan 0.000 0.519 266 M N 1.675 121.277 119.600 0.003 0.000 2.156 266 M HA -0.128 4.354 4.480 0.004 0.000 0.264 266 M C 1.898 178.221 176.300 0.038 0.000 1.067 266 M CA 0.993 56.305 55.300 0.019 0.000 1.131 266 M CB -0.612 32.002 32.600 0.024 0.000 1.368 266 M HN 0.307 nan 8.290 nan 0.000 0.416 267 N N 0.733 119.465 118.700 0.053 0.000 2.094 267 N HA -0.229 4.513 4.740 0.004 0.000 0.191 267 N C 1.317 176.897 175.510 0.117 0.000 1.023 267 N CA 1.709 54.820 53.050 0.102 0.000 0.857 267 N CB -0.889 37.686 38.487 0.146 0.000 1.013 267 N HN 0.518 nan 8.380 nan 0.000 0.426 268 E N 0.241 120.477 120.200 0.060 0.000 2.106 268 E HA -0.053 4.300 4.350 0.004 0.000 0.192 268 E C 2.145 178.775 176.600 0.050 0.000 0.984 268 E CA 0.354 56.786 56.400 0.052 0.000 0.806 268 E CB -0.037 29.620 29.700 -0.073 0.000 0.750 268 E HN 0.321 nan 8.360 nan 0.000 0.458 269 R N 0.835 121.352 120.500 0.027 0.000 2.080 269 R HA -0.129 4.213 4.340 0.004 0.000 0.236 269 R C 2.503 178.820 176.300 0.029 0.000 1.137 269 R CA 1.000 57.112 56.100 0.021 0.000 0.943 269 R CB -0.957 29.352 30.300 0.014 0.000 0.846 269 R HN 0.115 nan 8.270 nan 0.000 0.431 270 V N 1.708 121.647 119.914 0.042 0.000 2.324 270 V HA -0.262 3.860 4.120 0.004 0.000 0.250 270 V C 2.461 178.577 176.094 0.037 0.000 1.060 270 V CA 1.694 64.019 62.300 0.042 0.000 1.042 270 V CB -0.585 31.276 31.823 0.062 0.000 0.650 270 V HN 0.196 nan 8.190 nan 0.000 0.450 271 L N -0.096 121.169 121.223 0.071 0.000 2.046 271 L HA -0.135 4.207 4.340 0.004 0.000 0.208 271 L C 2.483 179.359 176.870 0.009 0.000 1.077 271 L CA 1.913 56.792 54.840 0.064 0.000 0.747 271 L CB -0.800 41.368 42.059 0.182 0.000 0.896 271 L HN 0.277 nan 8.230 nan 0.000 0.432 272 E N -0.400 119.815 120.200 0.026 0.000 2.160 272 E HA -0.212 4.140 4.350 0.004 0.000 0.195 272 E C 2.098 178.686 176.600 -0.021 0.000 0.991 272 E CA 1.218 57.621 56.400 0.006 0.000 0.810 272 E CB -0.145 29.563 29.700 0.013 0.000 0.742 272 E HN 0.627 nan 8.360 nan 0.000 0.466 273 A N 0.863 123.670 122.820 -0.023 0.000 1.873 273 A HA -0.150 4.172 4.320 0.004 0.000 0.215 273 A C 2.252 179.796 177.584 -0.065 0.000 1.186 273 A CA 1.468 53.482 52.037 -0.038 0.000 0.616 273 A CB -0.493 18.490 19.000 -0.028 0.000 0.823 273 A HN 0.175 nan 8.150 nan 0.000 0.442 274 M N -0.635 118.913 119.600 -0.087 0.000 2.213 274 M HA -0.121 4.362 4.480 0.004 0.000 0.263 274 M C 2.073 178.273 176.300 -0.166 0.000 1.062 274 M CA 1.833 57.045 55.300 -0.147 0.000 1.105 274 M CB -0.632 31.831 32.600 -0.229 0.000 1.385 274 M HN 0.417 nan 8.290 nan 0.000 0.417 275 T N -0.330 114.143 114.554 -0.134 0.000 2.857 275 T HA -0.133 4.219 4.350 0.004 0.000 0.266 275 T C 1.665 176.323 174.700 -0.071 0.000 1.048 275 T CA 1.205 63.241 62.100 -0.107 0.000 1.139 275 T CB -0.144 68.688 68.868 -0.061 0.000 0.874 275 T HN 0.468 nan 8.240 nan 0.000 0.455 276 E N 0.975 121.140 120.200 -0.058 0.000 2.106 276 E HA -0.140 4.213 4.350 0.004 0.000 0.192 276 E C 2.503 179.070 176.600 -0.056 0.000 0.984 276 E CA 0.579 56.951 56.400 -0.047 0.000 0.806 276 E CB 0.033 29.709 29.700 -0.040 0.000 0.750 276 E HN 0.140 nan 8.360 nan 0.000 0.458 277 R N 0.517 120.974 120.500 -0.071 0.000 2.073 277 R HA -0.111 4.231 4.340 0.004 0.000 0.234 277 R C 2.034 178.293 176.300 -0.068 0.000 1.134 277 R CA 1.444 57.498 56.100 -0.076 0.000 0.952 277 R CB -0.460 29.787 30.300 -0.088 0.000 0.850 277 R HN 0.205 nan 8.270 nan 0.000 0.433 278 A N 1.120 123.894 122.820 -0.077 0.000 1.972 278 A HA -0.135 4.188 4.320 0.004 0.000 0.219 278 A C 1.990 179.547 177.584 -0.044 0.000 1.169 278 A CA 1.331 53.328 52.037 -0.066 0.000 0.635 278 A CB -0.307 18.641 19.000 -0.087 0.000 0.810 278 A HN 0.500 nan 8.150 nan 0.000 0.446 279 E N -0.184 119.992 120.200 -0.041 0.000 2.047 279 E HA -0.218 4.135 4.350 0.004 0.000 0.191 279 E C 2.211 178.797 176.600 -0.023 0.000 0.987 279 E CA 1.677 58.061 56.400 -0.027 0.000 0.799 279 E CB -0.360 29.326 29.700 -0.023 0.000 0.752 279 E HN 0.917 nan 8.360 nan 0.000 0.449 280 M N -0.032 119.551 119.600 -0.028 0.000 2.254 280 M HA -0.030 4.452 4.480 0.004 0.000 0.265 280 M C 0.693 176.981 176.300 -0.021 0.000 1.066 280 M CA 1.626 56.911 55.300 -0.024 0.000 1.123 280 M CB -0.149 32.434 32.600 -0.029 0.000 1.388 280 M HN -0.220 nan 8.290 nan 0.000 0.425 281 D N 1.128 121.513 120.400 -0.025 0.000 2.347 281 D HA 0.022 4.664 4.640 0.004 0.000 0.213 281 D C -0.031 176.261 176.300 -0.013 0.000 0.985 281 D CA 0.531 54.520 54.000 -0.019 0.000 0.879 281 D CB 0.064 40.850 40.800 -0.024 0.000 0.919 281 D HN 0.495 nan 8.370 nan 0.000 0.526 282 E N -1.002 119.190 120.200 -0.014 0.000 2.637 282 E HA -0.164 4.188 4.350 0.004 0.000 0.265 282 E C -0.598 175.998 176.600 -0.007 0.000 1.073 282 E CA -0.139 56.256 56.400 -0.009 0.000 0.778 282 E CB -1.282 28.415 29.700 -0.004 0.000 1.362 282 E HN 0.129 nan 8.360 nan 0.000 0.413 283 V N -0.120 119.786 119.914 -0.013 0.000 3.284 283 V HA 0.327 4.449 4.120 0.004 0.000 0.309 283 V C 0.707 176.794 176.094 -0.012 0.000 1.190 283 V CA -0.792 61.502 62.300 -0.009 0.000 1.038 283 V CB 1.694 33.510 31.823 -0.012 0.000 1.198 283 V HN 0.013 nan 8.190 nan 0.000 0.465 284 E N 1.074 121.273 120.200 -0.002 0.000 2.283 284 E HA 0.175 4.528 4.350 0.004 0.000 0.278 284 E C 0.891 177.470 176.600 -0.034 0.000 1.027 284 E CA -0.268 56.133 56.400 0.002 0.000 0.843 284 E CB 1.351 31.074 29.700 0.039 0.000 1.062 284 E HN 0.635 nan 8.360 nan 0.000 0.401 285 R N 1.733 122.171 120.500 -0.105 0.000 2.237 285 R HA -0.048 4.294 4.340 0.004 0.000 0.219 285 R C 0.714 176.785 176.300 -0.381 0.000 1.080 285 R CA 1.254 57.192 56.100 -0.270 0.000 0.995 285 R CB -0.065 29.992 30.300 -0.406 0.000 0.875 285 R HN 0.259 nan 8.270 nan 0.000 0.462 286 F N 0.302 120.245 119.950 -0.013 0.000 2.653 286 F HA 0.274 4.803 4.527 0.004 0.000 0.304 286 F C 1.939 177.731 175.800 -0.013 0.000 1.092 286 F CA -0.435 57.557 58.000 -0.014 0.000 1.279 286 F CB 0.465 39.453 39.000 -0.020 0.000 1.044 286 F HN -0.012 nan 8.300 nan 0.000 0.564 287 Q N 1.385 121.252 119.800 0.112 0.000 2.119 287 Q HA -0.066 4.276 4.340 0.004 0.000 0.201 287 Q C -0.754 175.277 176.000 0.051 0.000 0.972 287 Q CA 1.752 57.596 55.803 0.070 0.000 0.847 287 Q CB -1.229 27.532 28.738 0.038 0.000 0.903 287 Q HN 0.116 nan 8.270 nan 0.000 0.433 288 P HA -0.179 nan 4.420 nan 0.000 0.215 288 P C 0.927 178.255 177.300 0.046 0.000 1.157 288 P CA 1.292 64.409 63.100 0.028 0.000 0.874 288 P CB -0.093 31.614 31.700 0.011 0.000 0.790 289 L N -1.665 119.610 121.223 0.087 0.000 2.109 289 L HA -0.090 4.253 4.340 0.004 0.000 0.207 289 L C 2.471 179.370 176.870 0.048 0.000 1.086 289 L CA 0.845 55.737 54.840 0.086 0.000 0.760 289 L CB -0.719 41.437 42.059 0.161 0.000 0.910 289 L HN -0.022 nan 8.230 nan 0.000 0.437 290 L N -0.388 120.870 121.223 0.058 0.000 2.156 290 L HA -0.159 4.184 4.340 0.004 0.000 0.208 290 L C 2.057 178.932 176.870 0.009 0.000 1.095 290 L CA 1.530 56.383 54.840 0.022 0.000 0.770 290 L CB -0.901 41.178 42.059 0.033 0.000 0.914 290 L HN 0.277 nan 8.230 nan 0.000 0.439 291 D N -0.130 120.280 120.400 0.016 0.000 2.117 291 D HA -0.120 4.522 4.640 0.004 0.000 0.197 291 D C 2.089 178.388 176.300 -0.001 0.000 0.987 291 D CA 1.354 55.358 54.000 0.007 0.000 0.829 291 D CB -0.191 40.614 40.800 0.010 0.000 0.961 291 D HN 0.308 nan 8.370 nan 0.000 0.460 292 G N 0.226 109.027 108.800 0.002 0.000 2.470 292 G HA2 -0.163 3.799 3.960 0.004 0.000 0.220 292 G HA3 -0.163 3.799 3.960 0.004 0.000 0.220 292 G C 1.559 176.450 174.900 -0.016 0.000 1.121 292 G CA 0.239 45.336 45.100 -0.005 0.000 0.766 292 G HN 0.278 nan 8.290 nan 0.000 0.553 293 L N -0.259 120.951 121.223 -0.022 0.000 2.509 293 L HA 0.185 4.527 4.340 0.004 0.000 0.222 293 L C 1.104 177.950 176.870 -0.039 0.000 1.123 293 L CA -0.050 54.766 54.840 -0.040 0.000 0.856 293 L CB -0.012 42.011 42.059 -0.060 0.000 0.985 293 L HN 0.032 nan 8.230 nan 0.000 0.456 294 K N 0.619 121.002 120.400 -0.028 0.000 2.440 294 K HA -0.037 4.285 4.320 0.004 0.000 0.270 294 K C 1.448 178.032 176.600 -0.026 0.000 0.980 294 K CA 0.523 56.795 56.287 -0.025 0.000 0.953 294 K CB 0.728 33.219 32.500 -0.016 0.000 0.925 294 K HN 0.074 nan 8.250 nan 0.000 0.497 295 S N 1.026 116.711 115.700 -0.026 0.000 2.447 295 S HA -0.091 4.382 4.470 0.004 0.000 0.233 295 S C 1.901 176.489 174.600 -0.020 0.000 1.006 295 S CA 0.866 59.051 58.200 -0.026 0.000 0.957 295 S CB -0.275 62.909 63.200 -0.026 0.000 0.773 295 S HN 0.786 nan 8.310 nan 0.000 0.507 296 G N 2.028 110.818 108.800 -0.016 0.000 2.443 296 G HA2 0.037 3.999 3.960 0.004 0.000 0.219 296 G HA3 0.037 3.999 3.960 0.004 0.000 0.219 296 G C 0.893 175.786 174.900 -0.013 0.000 1.131 296 G CA 0.987 46.080 45.100 -0.013 0.000 0.775 296 G HN 0.725 nan 8.290 nan 0.000 0.547 297 T N -0.624 113.922 114.554 -0.015 0.000 2.766 297 T HA 0.438 4.790 4.350 0.004 0.000 0.295 297 T C 0.857 175.548 174.700 -0.015 0.000 1.024 297 T CA 0.062 62.153 62.100 -0.015 0.000 1.018 297 T CB 1.293 70.151 68.868 -0.016 0.000 1.002 297 T HN 0.381 nan 8.240 nan 0.000 0.532 298 S N 0.178 115.869 115.700 -0.014 0.000 2.589 298 S HA 0.151 4.624 4.470 0.004 0.000 0.265 298 S C 1.189 175.779 174.600 -0.015 0.000 1.342 298 S CA -0.771 57.421 58.200 -0.013 0.000 1.005 298 S CB -0.030 63.163 63.200 -0.012 0.000 0.909 298 S HN 0.710 nan 8.310 nan 0.000 0.555 299 I N 1.226 121.787 120.570 -0.014 0.000 2.439 299 I HA -0.008 4.164 4.170 0.004 0.000 0.251 299 I C 2.460 178.569 176.117 -0.013 0.000 1.139 299 I CA 1.206 62.496 61.300 -0.016 0.000 1.438 299 I CB -0.578 37.414 38.000 -0.014 0.000 1.085 299 I HN 0.894 nan 8.210 nan 0.000 0.427 300 A N 0.069 122.883 122.820 -0.010 0.000 2.066 300 A HA -0.138 4.184 4.320 0.004 0.000 0.218 300 A C 2.069 179.649 177.584 -0.006 0.000 1.157 300 A CA 1.025 53.059 52.037 -0.006 0.000 0.670 300 A CB -0.505 18.494 19.000 -0.002 0.000 0.804 300 A HN 0.458 nan 8.150 nan 0.000 0.453 301 L N -0.206 121.011 121.223 -0.011 0.000 2.068 301 L HA 0.012 4.354 4.340 0.004 0.000 0.204 301 L C 2.045 178.907 176.870 -0.013 0.000 1.076 301 L CA 2.063 56.896 54.840 -0.012 0.000 0.753 301 L CB -0.611 41.439 42.059 -0.016 0.000 0.910 301 L HN 0.278 nan 8.230 nan 0.000 0.439 302 K N -0.836 119.552 120.400 -0.019 0.000 2.113 302 K HA -0.168 4.154 4.320 0.004 0.000 0.208 302 K C 1.897 178.481 176.600 -0.026 0.000 1.047 302 K CA 1.776 58.046 56.287 -0.028 0.000 0.928 302 K CB -0.378 32.101 32.500 -0.035 0.000 0.716 302 K HN 0.292 nan 8.250 nan 0.000 0.446 303 V N 0.319 120.223 119.914 -0.017 0.000 2.453 303 V HA -0.133 3.989 4.120 0.004 0.000 0.247 303 V C 2.319 178.414 176.094 0.001 0.000 1.048 303 V CA 2.081 64.375 62.300 -0.010 0.000 1.049 303 V CB -0.752 31.068 31.823 -0.005 0.000 0.672 303 V HN 0.495 nan 8.190 nan 0.000 0.457 304 G N -1.277 107.525 108.800 0.004 0.000 2.422 304 G HA2 -0.241 3.721 3.960 0.004 0.000 0.218 304 G HA3 -0.241 3.721 3.960 0.004 0.000 0.218 304 G C 1.697 176.608 174.900 0.018 0.000 1.146 304 G CA 1.320 46.428 45.100 0.013 0.000 0.769 304 G HN 0.518 nan 8.290 nan 0.000 0.547 305 C N -0.384 118.921 119.300 0.009 0.000 2.508 305 C HA 0.091 4.553 4.460 0.004 0.000 0.280 305 C C 2.660 177.657 174.990 0.012 0.000 1.262 305 C CA 0.697 59.724 59.018 0.014 0.000 1.706 305 C CB -0.925 26.816 27.740 0.001 0.000 2.078 305 C HN 0.430 nan 8.230 nan 0.000 0.480 306 L N 1.087 122.300 121.223 -0.016 0.000 2.127 306 L HA -0.195 4.147 4.340 0.004 0.000 0.211 306 L C 2.487 179.376 176.870 0.033 0.000 1.089 306 L CA 1.783 56.607 54.840 -0.026 0.000 0.757 306 L CB -0.936 41.082 42.059 -0.069 0.000 0.899 306 L HN 0.447 nan 8.230 nan 0.000 0.434 307 Q N -1.217 118.604 119.800 0.034 0.000 2.050 307 Q HA -0.225 4.117 4.340 0.004 0.000 0.202 307 Q C 2.194 178.233 176.000 0.066 0.000 0.980 307 Q CA 1.892 57.725 55.803 0.050 0.000 0.840 307 Q CB -0.205 28.556 28.738 0.038 0.000 0.898 307 Q HN 0.513 nan 8.270 nan 0.000 0.424 308 L N 0.619 121.881 121.223 0.065 0.000 2.141 308 L HA -0.101 4.241 4.340 0.004 0.000 0.209 308 L C 1.929 178.864 176.870 0.108 0.000 1.094 308 L CA 1.305 56.196 54.840 0.084 0.000 0.763 308 L CB -0.376 41.733 42.059 0.083 0.000 0.908 308 L HN 0.257 nan 8.230 nan 0.000 0.437 309 I N -0.188 120.440 120.570 0.097 0.000 2.099 309 I HA -0.343 3.829 4.170 0.004 0.000 0.239 309 I C 2.124 178.321 176.117 0.133 0.000 1.066 309 I CA 1.461 62.821 61.300 0.100 0.000 1.324 309 I CB -0.499 37.536 38.000 0.059 0.000 1.037 309 I HN 0.346 nan 8.210 nan 0.000 0.401 310 N N 0.786 119.578 118.700 0.152 0.000 2.272 310 N HA -0.139 4.603 4.740 0.004 0.000 0.185 310 N C 1.691 177.256 175.510 0.093 0.000 1.014 310 N CA 1.473 54.602 53.050 0.133 0.000 0.870 310 N CB -0.180 38.385 38.487 0.131 0.000 0.975 310 N HN 0.397 nan 8.380 nan 0.000 0.433 311 A N 0.116 122.993 122.820 0.095 0.000 2.067 311 A HA 0.066 4.389 4.320 0.004 0.000 0.217 311 A C 2.211 179.862 177.584 0.110 0.000 1.156 311 A CA 0.506 52.597 52.037 0.090 0.000 0.683 311 A CB -0.204 18.846 19.000 0.083 0.000 0.808 311 A HN 0.199 nan 8.150 nan 0.000 0.455 312 L N -1.003 120.298 121.223 0.131 0.000 2.307 312 L HA 0.105 4.448 4.340 0.004 0.000 0.211 312 L C 2.013 178.990 176.870 0.178 0.000 1.099 312 L CA 0.569 55.513 54.840 0.174 0.000 0.816 312 L CB -0.159 42.025 42.059 0.208 0.000 0.952 312 L HN 0.329 nan 8.230 nan 0.000 0.455 313 I N -1.514 119.117 120.570 0.102 0.000 2.927 313 I HA -0.066 4.106 4.170 0.004 0.000 0.268 313 I C 2.240 178.400 176.117 0.071 0.000 1.153 313 I CA 0.629 61.962 61.300 0.055 0.000 1.459 313 I CB -0.294 37.674 38.000 -0.053 0.000 1.149 313 I HN 0.063 nan 8.210 nan 0.000 0.443 314 T N 1.723 116.311 114.554 0.058 0.000 2.770 314 T HA -0.021 4.331 4.350 0.004 0.000 0.263 314 T C -0.464 174.274 174.700 0.064 0.000 1.039 314 T CA 1.302 63.428 62.100 0.045 0.000 1.142 314 T CB -1.279 67.609 68.868 0.034 0.000 0.868 314 T HN 0.206 nan 8.240 nan 0.000 0.435 315 P HA 0.184 nan 4.420 nan 0.000 0.225 315 P C 0.211 177.552 177.300 0.068 0.000 1.148 315 P CA 0.362 63.500 63.100 0.063 0.000 0.779 315 P CB -0.198 31.540 31.700 0.062 0.000 0.780 316 A N 0.408 123.299 122.820 0.117 0.000 2.466 316 A HA 0.023 4.346 4.320 0.004 0.000 0.238 316 A C 1.301 178.944 177.584 0.098 0.000 1.074 316 A CA 0.360 52.480 52.037 0.138 0.000 0.774 316 A CB 0.220 19.448 19.000 0.381 0.000 1.015 316 A HN 0.101 nan 8.150 nan 0.000 0.498 317 E N 0.836 121.071 120.200 0.060 0.000 2.279 317 E HA 0.016 4.369 4.350 0.004 0.000 0.199 317 E C -0.235 176.401 176.600 0.062 0.000 0.893 317 E CA 0.043 56.470 56.400 0.045 0.000 0.978 317 E CB -0.003 29.704 29.700 0.011 0.000 0.964 317 E HN 0.856 nan 8.360 nan 0.000 0.486 318 E N 1.969 122.208 120.200 0.066 0.000 2.376 318 E HA -0.040 4.312 4.350 0.004 0.000 0.266 318 E C 0.695 177.370 176.600 0.126 0.000 1.009 318 E CA -0.332 56.116 56.400 0.080 0.000 0.902 318 E CB 0.944 30.689 29.700 0.075 0.000 0.972 318 E HN 0.009 nan 8.360 nan 0.000 0.439 319 L N 4.262 125.535 121.223 0.084 0.000 1.989 319 L HA -0.240 4.103 4.340 0.004 0.000 0.211 319 L C 1.224 178.155 176.870 0.103 0.000 1.071 319 L CA 2.022 56.909 54.840 0.077 0.000 0.749 319 L CB -0.472 41.610 42.059 0.038 0.000 0.890 319 L HN 0.596 nan 8.230 nan 0.000 0.431 320 D N -0.870 119.591 120.400 0.101 0.000 2.149 320 D HA -0.292 4.350 4.640 0.004 0.000 0.194 320 D C 2.066 178.474 176.300 0.180 0.000 1.001 320 D CA 1.830 55.896 54.000 0.110 0.000 0.849 320 D CB -0.398 40.450 40.800 0.080 0.000 0.939 320 D HN 0.459 nan 8.370 nan 0.000 0.449 321 F N 2.082 122.077 119.950 0.075 0.000 2.113 321 F HA -0.124 4.405 4.527 0.004 0.000 0.297 321 F C 2.297 178.164 175.800 0.111 0.000 1.103 321 F CA 1.332 59.401 58.000 0.115 0.000 1.248 321 F CB 0.026 39.076 39.000 0.083 0.000 0.999 321 F HN -0.168 nan 8.300 nan 0.000 0.475 322 R N -0.139 120.409 120.500 0.080 0.000 2.081 322 R HA -0.098 4.244 4.340 0.004 0.000 0.235 322 R C 2.118 178.363 176.300 -0.092 0.000 1.131 322 R CA 1.668 57.737 56.100 -0.051 0.000 0.960 322 R CB -1.238 29.085 30.300 0.039 0.000 0.856 322 R HN 0.287 nan 8.270 nan 0.000 0.436 323 V N 0.831 120.741 119.914 -0.007 0.000 2.379 323 V HA -0.219 3.903 4.120 0.004 0.000 0.245 323 V C 2.318 178.429 176.094 0.028 0.000 1.044 323 V CA 1.993 64.301 62.300 0.014 0.000 1.036 323 V CB -0.752 31.104 31.823 0.054 0.000 0.664 323 V HN 0.327 nan 8.190 nan 0.000 0.453 324 H N 0.235 119.256 119.070 -0.081 0.000 2.319 324 H HA -0.148 4.410 4.556 0.004 0.000 0.299 324 H C 2.065 177.315 175.328 -0.130 0.000 1.092 324 H CA 2.267 58.268 56.048 -0.078 0.000 1.302 324 H CB -0.232 29.494 29.762 -0.061 0.000 1.373 324 H HN 0.362 nan 8.280 nan 0.000 0.497 325 I N -0.294 120.060 120.570 -0.360 0.000 2.233 325 I HA -0.191 3.981 4.170 0.004 0.000 0.243 325 I C 2.876 178.807 176.117 -0.310 0.000 1.093 325 I CA 1.022 62.066 61.300 -0.426 0.000 1.380 325 I CB -0.254 37.438 38.000 -0.513 0.000 1.067 325 I HN 0.207 nan 8.210 nan 0.000 0.413 326 R N 0.295 120.670 120.500 -0.208 0.000 2.105 326 R HA -0.175 4.168 4.340 0.004 0.000 0.239 326 R C 2.285 178.548 176.300 -0.062 0.000 1.135 326 R CA 1.886 57.925 56.100 -0.102 0.000 0.967 326 R CB -0.094 30.152 30.300 -0.089 0.000 0.861 326 R HN 0.257 nan 8.270 nan 0.000 0.442 327 S N 0.228 115.891 115.700 -0.061 0.000 2.423 327 S HA -0.132 4.340 4.470 0.004 0.000 0.231 327 S C 1.579 176.151 174.600 -0.047 0.000 1.014 327 S CA 1.075 59.261 58.200 -0.025 0.000 0.965 327 S CB -0.052 63.165 63.200 0.028 0.000 0.785 327 S HN 0.441 nan 8.310 nan 0.000 0.495 328 E N 0.820 120.946 120.200 -0.122 0.000 2.072 328 E HA -0.105 4.248 4.350 0.004 0.000 0.191 328 E C 1.607 178.143 176.600 -0.107 0.000 0.985 328 E CA 0.744 57.081 56.400 -0.104 0.000 0.801 328 E CB 0.001 29.618 29.700 -0.138 0.000 0.750 328 E HN 0.221 nan 8.360 nan 0.000 0.452 329 L N 0.547 121.638 121.223 -0.220 0.000 2.131 329 L HA -0.164 4.178 4.340 0.004 0.000 0.210 329 L C 2.306 179.129 176.870 -0.079 0.000 1.092 329 L CA 1.412 56.126 54.840 -0.209 0.000 0.759 329 L CB -0.993 40.913 42.059 -0.255 0.000 0.903 329 L HN 0.375 nan 8.230 nan 0.000 0.435 330 M N -1.118 118.460 119.600 -0.037 0.000 2.200 330 M HA -0.092 4.390 4.480 0.004 0.000 0.265 330 M C 2.239 178.539 176.300 -0.000 0.000 1.066 330 M CA 1.111 56.412 55.300 0.001 0.000 1.127 330 M CB -0.975 31.634 32.600 0.014 0.000 1.379 330 M HN 0.207 nan 8.290 nan 0.000 0.420 331 R N 0.075 120.575 120.500 0.001 0.000 2.159 331 R HA -0.058 4.284 4.340 0.004 0.000 0.237 331 R C 1.836 178.152 176.300 0.026 0.000 1.131 331 R CA 0.781 56.895 56.100 0.023 0.000 0.982 331 R CB -0.158 30.171 30.300 0.047 0.000 0.868 331 R HN 0.284 nan 8.270 nan 0.000 0.453 332 L N -0.540 120.694 121.223 0.019 0.000 2.558 332 L HA 0.104 4.446 4.340 0.004 0.000 0.225 332 L C 0.914 177.793 176.870 0.015 0.000 1.128 332 L CA 1.113 55.969 54.840 0.026 0.000 0.868 332 L CB -0.057 42.026 42.059 0.039 0.000 1.006 332 L HN 0.492 nan 8.230 nan 0.000 0.454 333 G N -0.273 108.534 108.800 0.011 0.000 2.141 333 G HA2 -0.234 3.728 3.960 0.004 0.000 0.195 333 G HA3 -0.234 3.728 3.960 0.004 0.000 0.195 333 G C 1.002 175.902 174.900 0.000 0.000 1.012 333 G CA 0.289 45.398 45.100 0.015 0.000 0.696 333 G HN 0.291 nan 8.290 nan 0.000 0.508 334 L N -0.095 121.118 121.223 -0.017 0.000 2.191 334 L HA -0.061 4.282 4.340 0.004 0.000 0.212 334 L C 2.431 179.267 176.870 -0.057 0.000 1.103 334 L CA 2.057 56.855 54.840 -0.069 0.000 0.769 334 L CB -0.285 41.706 42.059 -0.114 0.000 0.908 334 L HN 0.613 nan 8.230 nan 0.000 0.438 335 H N 0.026 119.053 119.070 -0.072 0.000 2.389 335 H HA -0.178 4.380 4.556 0.004 0.000 0.299 335 H C 1.923 177.217 175.328 -0.055 0.000 1.081 335 H CA 1.650 57.664 56.048 -0.058 0.000 1.345 335 H CB 0.341 30.087 29.762 -0.028 0.000 1.393 335 H HN 0.433 nan 8.280 nan 0.000 0.520 336 Q N -0.107 119.702 119.800 0.016 0.000 2.224 336 Q HA -0.048 4.294 4.340 0.004 0.000 0.203 336 Q C 2.526 178.466 176.000 -0.101 0.000 0.970 336 Q CA 1.173 56.958 55.803 -0.030 0.000 0.865 336 Q CB 0.229 28.976 28.738 0.014 0.000 0.922 336 Q HN 0.259 nan 8.270 nan 0.000 0.445 337 V N -0.203 119.644 119.914 -0.111 0.000 2.500 337 V HA -0.099 4.024 4.120 0.004 0.000 0.243 337 V C 1.903 177.899 176.094 -0.163 0.000 1.039 337 V CA 0.870 63.100 62.300 -0.117 0.000 1.053 337 V CB -0.354 31.406 31.823 -0.104 0.000 0.695 337 V HN 0.329 nan 8.190 nan 0.000 0.463 338 L N 0.138 121.229 121.223 -0.220 0.000 2.261 338 L HA -0.207 4.135 4.340 0.004 0.000 0.216 338 L C 2.725 179.460 176.870 -0.225 0.000 1.114 338 L CA 1.121 55.812 54.840 -0.249 0.000 0.777 338 L CB -0.421 41.462 42.059 -0.293 0.000 0.910 338 L HN 0.406 nan 8.230 nan 0.000 0.440 339 Q N -0.135 119.514 119.800 -0.252 0.000 2.083 339 Q HA -0.166 4.176 4.340 0.004 0.000 0.198 339 Q C 1.998 177.921 176.000 -0.127 0.000 0.969 339 Q CA 1.285 56.969 55.803 -0.198 0.000 0.838 339 Q CB -0.137 28.476 28.738 -0.208 0.000 0.900 339 Q HN 0.540 nan 8.270 nan 0.000 0.436 340 E N 0.275 120.407 120.200 -0.114 0.000 2.204 340 E HA -0.060 4.293 4.350 0.004 0.000 0.194 340 E C 2.001 178.555 176.600 -0.077 0.000 0.989 340 E CA 0.413 56.764 56.400 -0.082 0.000 0.824 340 E CB 0.043 29.701 29.700 -0.070 0.000 0.756 340 E HN 0.232 nan 8.360 nan 0.000 0.477 341 L N 0.279 121.445 121.223 -0.094 0.000 2.217 341 L HA -0.055 4.287 4.340 0.004 0.000 0.211 341 L C 2.257 179.084 176.870 -0.072 0.000 1.107 341 L CA 0.697 55.486 54.840 -0.084 0.000 0.783 341 L CB -0.208 41.788 42.059 -0.106 0.000 0.919 341 L HN 0.028 nan 8.230 nan 0.000 0.442 342 R N -0.018 120.436 120.500 -0.078 0.000 2.280 342 R HA -0.074 4.269 4.340 0.004 0.000 0.207 342 R C 1.827 178.098 176.300 -0.048 0.000 1.043 342 R CA 0.494 56.558 56.100 -0.061 0.000 1.006 342 R CB 0.001 30.261 30.300 -0.066 0.000 0.885 342 R HN 0.447 nan 8.270 nan 0.000 0.467 343 E N 0.885 121.056 120.200 -0.049 0.000 2.107 343 E HA -0.049 4.304 4.350 0.004 0.000 0.191 343 E C 0.808 177.389 176.600 -0.032 0.000 0.982 343 E CA 0.500 56.876 56.400 -0.039 0.000 0.809 343 E CB -0.001 29.676 29.700 -0.039 0.000 0.756 343 E HN 0.284 nan 8.360 nan 0.000 0.459 344 I N 3.246 123.795 120.570 -0.035 0.000 2.668 344 I HA -0.107 4.065 4.170 0.004 0.000 0.285 344 I C 1.002 177.105 176.117 -0.024 0.000 1.168 344 I CA 0.556 61.838 61.300 -0.029 0.000 1.424 344 I CB 0.229 38.209 38.000 -0.032 0.000 1.377 344 I HN 0.050 nan 8.210 nan 0.000 0.560 345 E N 5.862 126.050 120.200 -0.019 0.000 2.663 345 E HA 0.143 4.495 4.350 0.004 0.000 0.240 345 E C -0.444 176.149 176.600 -0.013 0.000 1.227 345 E CA -0.497 55.894 56.400 -0.016 0.000 1.528 345 E CB 0.086 29.778 29.700 -0.014 0.000 1.472 345 E HN 0.532 nan 8.360 nan 0.000 0.433 346 N N 1.839 120.531 118.700 -0.014 0.000 2.456 346 N HA -0.002 4.740 4.740 0.004 0.000 0.288 346 N C 0.604 176.109 175.510 -0.009 0.000 1.059 346 N CA -0.152 52.891 53.050 -0.011 0.000 0.946 346 N CB 1.452 39.932 38.487 -0.012 0.000 1.150 346 N HN 0.106 nan 8.380 nan 0.000 0.479 347 E N 2.389 122.586 120.200 -0.006 0.000 2.051 347 E HA -0.164 4.188 4.350 0.004 0.000 0.192 347 E C 0.594 177.194 176.600 -0.001 0.000 0.991 347 E CA 1.445 57.843 56.400 -0.003 0.000 0.799 347 E CB 0.062 29.761 29.700 -0.002 0.000 0.748 347 E HN 0.650 nan 8.360 nan 0.000 0.449 348 D N 0.097 120.496 120.400 -0.000 0.000 2.144 348 D HA -0.154 4.488 4.640 0.004 0.000 0.199 348 D C 1.944 178.245 176.300 0.001 0.000 0.984 348 D CA 0.838 54.840 54.000 0.002 0.000 0.834 348 D CB -0.266 40.536 40.800 0.003 0.000 0.955 348 D HN 0.118 nan 8.370 nan 0.000 0.465 349 M N 1.098 120.695 119.600 -0.006 0.000 2.117 349 M HA -0.102 4.381 4.480 0.004 0.000 0.262 349 M C 1.686 177.980 176.300 -0.010 0.000 1.065 349 M CA 1.511 56.803 55.300 -0.012 0.000 1.114 349 M CB -0.101 32.486 32.600 -0.021 0.000 1.361 349 M HN -0.228 nan 8.290 nan 0.000 0.408 350 K N -0.779 119.617 120.400 -0.008 0.000 2.103 350 K HA -0.145 4.177 4.320 0.004 0.000 0.207 350 K C 1.812 178.415 176.600 0.005 0.000 1.048 350 K CA 1.725 58.010 56.287 -0.005 0.000 0.930 350 K CB -0.432 32.065 32.500 -0.005 0.000 0.716 350 K HN 0.297 nan 8.250 nan 0.000 0.444 351 V N 1.367 121.286 119.914 0.008 0.000 2.307 351 V HA -0.229 3.894 4.120 0.004 0.000 0.245 351 V C 2.348 178.459 176.094 0.028 0.000 1.045 351 V CA 1.573 63.882 62.300 0.016 0.000 1.024 351 V CB -0.370 31.462 31.823 0.015 0.000 0.651 351 V HN 0.316 nan 8.190 nan 0.000 0.449 352 Q N -0.379 119.437 119.800 0.027 0.000 2.167 352 Q HA -0.059 4.284 4.340 0.004 0.000 0.202 352 Q C 2.234 178.275 176.000 0.069 0.000 0.970 352 Q CA 1.391 57.221 55.803 0.044 0.000 0.855 352 Q CB -0.399 28.355 28.738 0.026 0.000 0.911 352 Q HN 0.556 nan 8.270 nan 0.000 0.438 353 L N -0.342 120.904 121.223 0.038 0.000 2.027 353 L HA -0.176 4.166 4.340 0.004 0.000 0.206 353 L C 2.756 179.681 176.870 0.092 0.000 1.074 353 L CA 1.034 55.904 54.840 0.049 0.000 0.745 353 L CB -0.627 41.431 42.059 -0.001 0.000 0.898 353 L HN 0.306 nan 8.230 nan 0.000 0.433 354 C N -0.536 118.797 119.300 0.056 0.000 2.403 354 C HA -0.145 4.318 4.460 0.004 0.000 0.277 354 C C 2.735 177.760 174.990 0.058 0.000 1.248 354 C CA 0.953 59.999 59.018 0.047 0.000 1.762 354 C CB -0.482 27.273 27.740 0.026 0.000 2.014 354 C HN 0.368 nan 8.230 nan 0.000 0.486 355 V N -0.156 119.801 119.914 0.072 0.000 2.407 355 V HA -0.071 4.052 4.120 0.004 0.000 0.245 355 V C 2.085 178.227 176.094 0.079 0.000 1.041 355 V CA 2.165 64.504 62.300 0.064 0.000 1.040 355 V CB -0.963 30.898 31.823 0.063 0.000 0.671 355 V HN 0.623 nan 8.190 nan 0.000 0.455 356 F N 1.282 121.228 119.950 -0.006 0.000 2.102 356 F HA -0.210 4.319 4.527 0.004 0.000 0.298 356 F C 2.296 178.093 175.800 -0.006 0.000 1.105 356 F CA 2.114 60.108 58.000 -0.010 0.000 1.239 356 F CB -0.236 38.751 39.000 -0.022 0.000 0.991 356 F HN 0.195 nan 8.300 nan 0.000 0.474 357 D N 0.415 120.937 120.400 0.203 0.000 2.087 357 D HA -0.207 4.435 4.640 0.004 0.000 0.192 357 D C 2.192 178.496 176.300 0.006 0.000 0.993 357 D CA 1.811 55.874 54.000 0.104 0.000 0.828 357 D CB -0.571 40.283 40.800 0.090 0.000 0.968 357 D HN 0.449 nan 8.370 nan 0.000 0.448 358 E N 0.125 120.329 120.200 0.007 0.000 2.086 358 E HA -0.260 4.092 4.350 0.004 0.000 0.200 358 E C 2.099 178.681 176.600 -0.030 0.000 1.012 358 E CA 1.177 57.572 56.400 -0.008 0.000 0.812 358 E CB -0.080 29.618 29.700 -0.003 0.000 0.743 358 E HN 0.108 nan 8.360 nan 0.000 0.453 359 Q N -0.138 119.617 119.800 -0.074 0.000 2.224 359 Q HA -0.081 4.262 4.340 0.004 0.000 0.203 359 Q C 1.838 177.759 176.000 -0.132 0.000 0.970 359 Q CA 1.470 57.209 55.803 -0.106 0.000 0.865 359 Q CB -0.337 28.303 28.738 -0.162 0.000 0.922 359 Q HN 0.322 nan 8.270 nan 0.000 0.445 360 G N -0.028 108.668 108.800 -0.174 0.000 2.424 360 G HA2 -0.230 3.733 3.960 0.004 0.000 0.214 360 G HA3 -0.230 3.733 3.960 0.004 0.000 0.214 360 G C 1.081 175.994 174.900 0.022 0.000 1.202 360 G CA 0.700 45.732 45.100 -0.113 0.000 0.793 360 G HN 0.302 nan 8.290 nan 0.000 0.534 361 D N 0.299 120.718 120.400 0.033 0.000 2.172 361 D HA -0.146 4.496 4.640 0.004 0.000 0.196 361 D C 2.166 178.577 176.300 0.185 0.000 0.999 361 D CA 1.228 55.293 54.000 0.109 0.000 0.856 361 D CB -0.158 40.674 40.800 0.052 0.000 0.934 361 D HN 0.566 nan 8.370 nan 0.000 0.453 362 E N 0.155 120.421 120.200 0.110 0.000 2.072 362 E HA -0.161 4.191 4.350 0.004 0.000 0.191 362 E C 1.301 178.005 176.600 0.175 0.000 0.985 362 E CA 1.008 57.488 56.400 0.133 0.000 0.801 362 E CB 0.241 29.980 29.700 0.065 0.000 0.750 362 E HN 0.141 nan 8.360 nan 0.000 0.452 363 D N -0.105 120.369 120.400 0.123 0.000 2.149 363 D HA -0.134 4.509 4.640 0.004 0.000 0.201 363 D C 1.621 178.003 176.300 0.136 0.000 0.972 363 D CA 0.555 54.616 54.000 0.103 0.000 0.835 363 D CB -0.342 40.493 40.800 0.060 0.000 0.966 363 D HN 0.205 nan 8.370 nan 0.000 0.476 364 F N 0.899 120.882 119.950 0.054 0.000 2.102 364 F HA -0.201 4.328 4.527 0.005 0.000 0.298 364 F C 2.042 177.892 175.800 0.083 0.000 1.105 364 F CA 1.013 59.047 58.000 0.057 0.000 1.239 364 F CB -0.474 38.557 39.000 0.051 0.000 0.991 364 F HN -0.109 nan 8.300 nan 0.000 0.474 365 F N 1.308 121.215 119.950 -0.072 0.000 2.171 365 F HA -0.148 4.382 4.527 0.005 0.000 0.300 365 F C 2.041 177.748 175.800 -0.154 0.000 1.090 365 F CA 1.927 59.832 58.000 -0.158 0.000 1.293 365 F CB -0.683 38.311 39.000 -0.010 0.000 1.013 365 F HN -0.060 nan 8.300 nan 0.000 0.486 366 D N 0.259 120.565 120.400 -0.158 0.000 2.117 366 D HA -0.150 4.492 4.640 0.004 0.000 0.198 366 D C 2.472 178.620 176.300 -0.254 0.000 0.982 366 D CA 0.844 54.711 54.000 -0.221 0.000 0.828 366 D CB -0.476 40.298 40.800 -0.044 0.000 0.967 366 D HN 0.252 nan 8.370 nan 0.000 0.464 367 L N 0.832 121.929 121.223 -0.209 0.000 2.156 367 L HA -0.084 4.258 4.340 0.004 0.000 0.208 367 L C 2.055 178.753 176.870 -0.287 0.000 1.095 367 L CA 1.281 56.008 54.840 -0.188 0.000 0.770 367 L CB -0.320 41.678 42.059 -0.102 0.000 0.914 367 L HN -0.012 nan 8.230 nan 0.000 0.439 368 K N -0.638 119.477 120.400 -0.475 0.000 2.097 368 K HA -0.130 4.192 4.320 0.004 0.000 0.206 368 K C 1.926 178.292 176.600 -0.390 0.000 1.049 368 K CA 1.247 57.237 56.287 -0.495 0.000 0.933 368 K CB -0.163 31.935 32.500 -0.671 0.000 0.717 368 K HN 0.427 nan 8.250 nan 0.000 0.442 369 G N 0.643 109.157 108.800 -0.476 0.000 2.402 369 G HA2 -0.245 3.717 3.960 0.004 0.000 0.216 369 G HA3 -0.245 3.717 3.960 0.004 0.000 0.216 369 G C 1.491 176.246 174.900 -0.241 0.000 1.162 369 G CA 0.337 45.193 45.100 -0.406 0.000 0.777 369 G HN 0.225 nan 8.290 nan 0.000 0.539 370 R N -0.157 120.221 120.500 -0.202 0.000 2.081 370 R HA 0.034 4.377 4.340 0.004 0.000 0.235 370 R C 2.390 178.623 176.300 -0.111 0.000 1.131 370 R CA 0.911 56.933 56.100 -0.131 0.000 0.960 370 R CB -0.382 29.857 30.300 -0.101 0.000 0.856 370 R HN 0.359 nan 8.270 nan 0.000 0.436 371 L N 1.334 122.483 121.223 -0.123 0.000 2.079 371 L HA -0.204 4.139 4.340 0.004 0.000 0.210 371 L C 0.954 177.772 176.870 -0.087 0.000 1.081 371 L CA 2.033 56.816 54.840 -0.094 0.000 0.752 371 L CB -0.825 41.176 42.059 -0.096 0.000 0.896 371 L HN 0.207 nan 8.230 nan 0.000 0.433 372 D N 0.139 120.474 120.400 -0.108 0.000 2.144 372 D HA -0.173 4.469 4.640 0.004 0.000 0.200 372 D C 1.765 178.020 176.300 -0.075 0.000 0.978 372 D CA 1.180 55.127 54.000 -0.090 0.000 0.833 372 D CB -0.101 40.636 40.800 -0.105 0.000 0.961 372 D HN 0.415 nan 8.370 nan 0.000 0.470 373 D N 0.092 120.444 120.400 -0.080 0.000 2.219 373 D HA -0.082 4.561 4.640 0.004 0.000 0.205 373 D C 2.011 178.278 176.300 -0.055 0.000 0.970 373 D CA 0.325 54.286 54.000 -0.064 0.000 0.851 373 D CB 0.156 40.917 40.800 -0.065 0.000 0.943 373 D HN 0.185 nan 8.370 nan 0.000 0.488 374 I N 0.884 121.420 120.570 -0.057 0.000 2.277 374 I HA -0.095 4.078 4.170 0.004 0.000 0.243 374 I C 2.405 178.492 176.117 -0.050 0.000 1.094 374 I CA 0.687 61.957 61.300 -0.049 0.000 1.393 374 I CB -0.509 37.463 38.000 -0.046 0.000 1.078 374 I HN -0.153 nan 8.210 nan 0.000 0.417 375 R N -0.128 120.341 120.500 -0.052 0.000 2.133 375 R HA -0.238 4.104 4.340 0.004 0.000 0.247 375 R C 2.267 178.536 176.300 -0.052 0.000 1.151 375 R CA 2.011 58.080 56.100 -0.051 0.000 0.971 375 R CB -0.543 29.728 30.300 -0.048 0.000 0.866 375 R HN 0.415 nan 8.270 nan 0.000 0.447 376 M N 0.445 120.016 119.600 -0.048 0.000 2.160 376 M HA -0.114 4.368 4.480 0.004 0.000 0.264 376 M C 1.438 177.713 176.300 -0.042 0.000 1.073 376 M CA 1.736 57.011 55.300 -0.042 0.000 1.142 376 M CB 0.196 32.773 32.600 -0.039 0.000 1.358 376 M HN 0.009 nan 8.290 nan 0.000 0.422 377 E N -0.122 120.053 120.200 -0.041 0.000 2.190 377 E HA 0.036 4.389 4.350 0.004 0.000 0.191 377 E C 0.285 176.861 176.600 -0.040 0.000 0.978 377 E CA 0.343 56.721 56.400 -0.036 0.000 0.839 377 E CB 0.237 29.919 29.700 -0.031 0.000 0.787 377 E HN 0.481 nan 8.360 nan 0.000 0.473 378 M N 2.565 122.137 119.600 -0.048 0.000 3.347 378 M HA 0.070 4.552 4.480 0.004 0.000 0.260 378 M C -0.101 176.143 176.300 -0.093 0.000 1.362 378 M CA 0.303 55.570 55.300 -0.055 0.000 1.497 378 M CB -0.214 32.359 32.600 -0.045 0.000 1.080 378 M HN 0.002 nan 8.290 nan 0.000 0.592 379 D N -0.596 119.745 120.400 -0.098 0.000 2.402 379 D HA 0.085 4.728 4.640 0.004 0.000 0.216 379 D C -0.473 175.716 176.300 -0.186 0.000 1.128 379 D CA -0.079 53.835 54.000 -0.143 0.000 0.833 379 D CB 0.423 41.166 40.800 -0.095 0.000 0.971 379 D HN 0.346 nan 8.370 nan 0.000 0.503 380 D N -0.518 119.794 120.400 -0.147 0.000 2.505 380 D HA 0.189 4.831 4.640 0.004 0.000 0.250 380 D C 0.516 176.795 176.300 -0.035 0.000 1.164 380 D CA -0.722 53.229 54.000 -0.082 0.000 0.870 380 D CB 0.663 41.460 40.800 -0.005 0.000 1.160 380 D HN -0.295 nan 8.370 nan 0.000 0.549 381 F N 2.679 122.652 119.950 0.038 0.000 2.032 381 F HA -0.094 4.434 4.527 0.002 0.000 0.297 381 F C 2.606 178.465 175.800 0.098 0.000 1.125 381 F CA 2.125 60.157 58.000 0.055 0.000 1.202 381 F CB -0.921 38.086 39.000 0.011 0.000 0.958 381 F HN 0.594 nan 8.300 nan 0.000 0.491 382 G N -1.154 107.821 108.800 0.292 0.000 2.547 382 G HA2 -0.356 3.606 3.960 0.004 0.000 0.221 382 G HA3 -0.356 3.606 3.960 0.004 0.000 0.221 382 G C 1.569 176.597 174.900 0.214 0.000 1.140 382 G CA 1.291 46.527 45.100 0.226 0.000 0.760 382 G HN 0.449 nan 8.290 nan 0.000 0.583 383 E N -0.345 119.943 120.200 0.147 0.000 2.072 383 E HA -0.078 4.274 4.350 0.004 0.000 0.191 383 E C 2.774 179.433 176.600 0.099 0.000 0.985 383 E CA 1.074 57.532 56.400 0.097 0.000 0.801 383 E CB 0.010 29.741 29.700 0.051 0.000 0.750 383 E HN 0.326 nan 8.360 nan 0.000 0.452 384 V N 0.758 120.743 119.914 0.117 0.000 2.358 384 V HA -0.209 3.913 4.120 0.004 0.000 0.246 384 V C 2.120 178.311 176.094 0.162 0.000 1.047 384 V CA 1.596 63.958 62.300 0.103 0.000 1.035 384 V CB -0.716 31.162 31.823 0.092 0.000 0.658 384 V HN 0.280 nan 8.190 nan 0.000 0.452 385 F N 1.172 121.188 119.950 0.112 0.000 2.134 385 F HA -0.198 4.329 4.527 0.001 0.000 0.299 385 F C 2.531 178.390 175.800 0.098 0.000 1.097 385 F CA 2.153 60.243 58.000 0.150 0.000 1.264 385 F CB -0.347 38.769 39.000 0.195 0.000 1.001 385 F HN 0.112 nan 8.300 nan 0.000 0.479 386 Q N 0.576 120.437 119.800 0.102 0.000 2.124 386 Q HA -0.141 4.202 4.340 0.004 0.000 0.202 386 Q C 2.091 178.043 176.000 -0.081 0.000 0.977 386 Q CA 2.010 57.805 55.803 -0.013 0.000 0.850 386 Q CB -0.427 28.346 28.738 0.059 0.000 0.901 386 Q HN 0.602 nan 8.270 nan 0.000 0.429 387 I N -0.687 119.850 120.570 -0.056 0.000 2.233 387 I HA -0.233 3.940 4.170 0.004 0.000 0.243 387 I C 1.852 177.885 176.117 -0.140 0.000 1.093 387 I CA 0.860 62.114 61.300 -0.076 0.000 1.380 387 I CB -0.248 37.725 38.000 -0.045 0.000 1.067 387 I HN 0.183 nan 8.210 nan 0.000 0.413 388 I N 0.552 121.000 120.570 -0.202 0.000 2.226 388 I HA -0.298 3.874 4.170 0.004 0.000 0.245 388 I C 2.496 178.384 176.117 -0.382 0.000 1.100 388 I CA 1.387 62.483 61.300 -0.340 0.000 1.374 388 I CB -0.407 37.275 38.000 -0.529 0.000 1.057 388 I HN 0.177 nan 8.210 nan 0.000 0.413 389 L N 0.682 121.672 121.223 -0.388 0.000 2.013 389 L HA -0.285 4.057 4.340 0.004 0.000 0.212 389 L C 2.440 179.207 176.870 -0.171 0.000 1.073 389 L CA 1.531 56.200 54.840 -0.284 0.000 0.753 389 L CB -0.796 41.079 42.059 -0.307 0.000 0.890 389 L HN 0.367 nan 8.230 nan 0.000 0.432 390 N N -0.622 117.993 118.700 -0.142 0.000 2.104 390 N HA -0.156 4.587 4.740 0.004 0.000 0.190 390 N C 1.778 177.230 175.510 -0.096 0.000 1.024 390 N CA 2.008 55.001 53.050 -0.095 0.000 0.853 390 N CB -0.653 37.790 38.487 -0.073 0.000 1.008 390 N HN 0.355 nan 8.380 nan 0.000 0.424 391 T N -0.071 114.409 114.554 -0.124 0.000 2.857 391 T HA 0.015 4.367 4.350 0.004 0.000 0.266 391 T C 1.955 176.590 174.700 -0.110 0.000 1.048 391 T CA 0.591 62.624 62.100 -0.112 0.000 1.139 391 T CB -0.069 68.721 68.868 -0.130 0.000 0.874 391 T HN 0.000 nan 8.240 nan 0.000 0.455 392 V N 0.381 120.211 119.914 -0.139 0.000 3.590 392 V HA 0.205 4.328 4.120 0.004 0.000 0.265 392 V C 0.840 176.895 176.094 -0.065 0.000 1.239 392 V CA -0.059 62.175 62.300 -0.110 0.000 1.117 392 V CB 0.034 31.756 31.823 -0.167 0.000 0.818 392 V HN 0.244 nan 8.190 nan 0.000 0.451 393 K N 1.378 121.737 120.400 -0.067 0.000 2.491 393 K HA -0.095 4.227 4.320 0.004 0.000 0.279 393 K C 0.545 177.124 176.600 -0.036 0.000 1.026 393 K CA 0.837 57.097 56.287 -0.045 0.000 1.070 393 K CB -0.223 32.249 32.500 -0.047 0.000 0.887 393 K HN 0.297 nan 8.250 nan 0.000 0.481 394 D N 1.159 121.542 120.400 -0.028 0.000 3.039 394 D HA -0.204 4.439 4.640 0.004 0.000 0.222 394 D C -0.526 175.756 176.300 -0.030 0.000 1.179 394 D CA 1.615 55.599 54.000 -0.027 0.000 0.880 394 D CB -1.614 39.172 40.800 -0.023 0.000 1.115 394 D HN 0.577 nan 8.370 nan 0.000 0.416 395 S N -1.375 114.305 115.700 -0.034 0.000 2.747 395 S HA 0.502 4.974 4.470 0.004 0.000 0.300 395 S C 1.095 175.670 174.600 -0.041 0.000 1.121 395 S CA -0.888 57.292 58.200 -0.034 0.000 0.995 395 S CB 2.520 65.700 63.200 -0.034 0.000 1.113 395 S HN -0.009 nan 8.310 nan 0.000 0.547 396 K N 0.204 120.580 120.400 -0.040 0.000 2.280 396 K HA -0.007 4.315 4.320 0.004 0.000 0.202 396 K C 2.032 178.582 176.600 -0.084 0.000 1.047 396 K CA 1.018 57.268 56.287 -0.062 0.000 0.942 396 K CB -0.548 31.934 32.500 -0.029 0.000 0.739 396 K HN 0.711 nan 8.250 nan 0.000 0.457 397 A N 1.278 124.092 122.820 -0.010 0.000 2.121 397 A HA -0.183 4.139 4.320 0.004 0.000 0.218 397 A C 1.952 179.561 177.584 0.042 0.000 1.154 397 A CA 1.155 53.230 52.037 0.062 0.000 0.679 397 A CB -0.267 18.757 19.000 0.039 0.000 0.795 397 A HN 0.368 nan 8.150 nan 0.000 0.458 398 E N 0.083 120.275 120.200 -0.012 0.000 2.017 398 E HA -0.157 4.195 4.350 0.004 0.000 0.193 398 E C -0.775 175.842 176.600 0.027 0.000 0.997 398 E CA 1.446 57.864 56.400 0.030 0.000 0.804 398 E CB -0.576 29.125 29.700 0.000 0.000 0.757 398 E HN 0.403 nan 8.360 nan 0.000 0.448 399 P HA -0.154 nan 4.420 nan 0.000 0.219 399 P C 0.691 177.957 177.300 -0.057 0.000 1.146 399 P CA 1.177 64.209 63.100 -0.114 0.000 0.808 399 P CB -0.038 31.534 31.700 -0.214 0.000 0.779 400 H N -2.271 116.849 119.070 0.084 0.000 2.363 400 H HA -0.040 4.518 4.556 0.004 0.000 0.301 400 H C 1.854 177.277 175.328 0.159 0.000 1.074 400 H CA 0.896 57.003 56.048 0.099 0.000 1.354 400 H CB -1.187 28.621 29.762 0.077 0.000 1.397 400 H HN 0.131 nan 8.280 nan 0.000 0.516 401 F N 1.695 121.729 119.950 0.140 0.000 2.134 401 F HA -0.160 4.369 4.527 0.003 0.000 0.299 401 F C 2.343 178.211 175.800 0.113 0.000 1.097 401 F CA 0.692 58.757 58.000 0.108 0.000 1.264 401 F CB -0.637 38.399 39.000 0.060 0.000 1.001 401 F HN 0.055 nan 8.300 nan 0.000 0.479 402 L N -0.346 120.859 121.223 -0.030 0.000 2.046 402 L HA -0.161 4.182 4.340 0.004 0.000 0.208 402 L C 2.626 179.449 176.870 -0.077 0.000 1.077 402 L CA 2.277 57.044 54.840 -0.122 0.000 0.747 402 L CB -1.379 40.665 42.059 -0.025 0.000 0.896 402 L HN 0.229 nan 8.230 nan 0.000 0.432 403 S N -0.718 115.000 115.700 0.031 0.000 2.368 403 S HA -0.151 4.321 4.470 0.004 0.000 0.225 403 S C 2.033 176.749 174.600 0.194 0.000 1.030 403 S CA 1.377 59.640 58.200 0.105 0.000 0.999 403 S CB -0.350 62.965 63.200 0.192 0.000 0.844 403 S HN 0.440 nan 8.310 nan 0.000 0.459 404 I N 1.670 122.316 120.570 0.127 0.000 2.127 404 I HA -0.201 3.971 4.170 0.004 0.000 0.241 404 I C 2.314 178.443 176.117 0.019 0.000 1.075 404 I CA 1.461 62.820 61.300 0.098 0.000 1.334 404 I CB -1.430 36.637 38.000 0.112 0.000 1.040 404 I HN 0.361 nan 8.210 nan 0.000 0.405 405 L N -0.045 121.094 121.223 -0.139 0.000 2.079 405 L HA -0.253 4.090 4.340 0.004 0.000 0.210 405 L C 2.681 179.500 176.870 -0.085 0.000 1.081 405 L CA 1.352 56.103 54.840 -0.148 0.000 0.752 405 L CB -0.580 41.313 42.059 -0.275 0.000 0.896 405 L HN 0.344 nan 8.230 nan 0.000 0.433 406 Q N -0.925 118.822 119.800 -0.088 0.000 2.046 406 Q HA -0.200 4.142 4.340 0.004 0.000 0.200 406 Q C 2.135 178.046 176.000 -0.149 0.000 0.975 406 Q CA 1.535 57.261 55.803 -0.128 0.000 0.836 406 Q CB -0.106 28.530 28.738 -0.170 0.000 0.896 406 Q HN 0.557 nan 8.270 nan 0.000 0.428 407 H N -0.443 118.584 119.070 -0.072 0.000 2.456 407 H HA -0.125 4.433 4.556 0.004 0.000 0.296 407 H C 1.599 176.852 175.328 -0.125 0.000 1.079 407 H CA 0.875 56.872 56.048 -0.085 0.000 1.322 407 H CB 0.191 29.912 29.762 -0.068 0.000 1.388 407 H HN 0.086 nan 8.280 nan 0.000 0.538 408 L N -0.311 120.904 121.223 -0.014 0.000 2.131 408 L HA -0.142 4.200 4.340 0.004 0.000 0.210 408 L C 1.589 178.427 176.870 -0.053 0.000 1.092 408 L CA 1.070 55.858 54.840 -0.085 0.000 0.759 408 L CB -0.505 41.551 42.059 -0.005 0.000 0.903 408 L HN 0.298 nan 8.230 nan 0.000 0.435 409 L N -1.346 119.846 121.223 -0.052 0.000 2.549 409 L HA -0.108 4.234 4.340 0.004 0.000 0.229 409 L C 2.056 178.880 176.870 -0.076 0.000 1.158 409 L CA 1.249 56.057 54.840 -0.054 0.000 0.842 409 L CB -0.705 41.313 42.059 -0.068 0.000 0.952 409 L HN 0.236 nan 8.230 nan 0.000 0.452 410 L N -0.820 120.340 121.223 -0.104 0.000 2.477 410 L HA 0.108 4.451 4.340 0.004 0.000 0.220 410 L C 0.740 177.491 176.870 -0.198 0.000 1.106 410 L CA -0.141 54.625 54.840 -0.123 0.000 0.851 410 L CB 0.254 42.252 42.059 -0.103 0.000 0.994 410 L HN 0.086 nan 8.230 nan 0.000 0.462 411 V N 0.121 119.879 119.914 -0.260 0.000 2.486 411 V HA -0.036 4.086 4.120 0.004 0.000 0.290 411 V C 0.887 176.818 176.094 -0.272 0.000 0.991 411 V CA -0.369 61.663 62.300 -0.446 0.000 1.142 411 V CB -0.343 31.260 31.823 -0.367 0.000 0.926 411 V HN 0.303 nan 8.190 nan 0.000 0.472 412 R N 4.084 124.382 120.500 -0.335 0.000 2.566 412 R HA -0.085 4.258 4.340 0.004 0.000 0.273 412 R C 0.498 176.783 176.300 -0.024 0.000 0.981 412 R CA 0.397 56.425 56.100 -0.121 0.000 1.091 412 R CB 0.034 30.303 30.300 -0.051 0.000 0.924 412 R HN 0.995 nan 8.270 nan 0.000 0.411 413 N N 3.070 121.770 118.700 0.001 0.000 2.819 413 N HA -0.038 4.704 4.740 0.004 0.000 0.284 413 N C -1.547 174.000 175.510 0.061 0.000 1.196 413 N CA 0.072 53.141 53.050 0.031 0.000 1.114 413 N CB 0.083 38.582 38.487 0.020 0.000 1.437 413 N HN 0.378 nan 8.380 nan 0.000 0.518 414 D N 1.163 121.615 120.400 0.087 0.000 2.757 414 D HA 0.070 4.712 4.640 0.004 0.000 0.249 414 D C 0.627 177.011 176.300 0.139 0.000 1.168 414 D CA -0.679 53.392 54.000 0.117 0.000 0.870 414 D CB 0.599 41.471 40.800 0.121 0.000 1.411 414 D HN 0.278 nan 8.370 nan 0.000 0.525 415 Y N 3.716 124.043 120.300 0.044 0.000 2.181 415 Y HA -0.235 4.317 4.550 0.004 0.000 0.284 415 Y C 1.394 177.324 175.900 0.049 0.000 1.179 415 Y CA 2.607 60.729 58.100 0.037 0.000 1.179 415 Y CB 0.425 38.900 38.460 0.024 0.000 0.973 415 Y HN 0.624 nan 8.280 nan 0.000 0.519 416 E N -1.832 118.411 120.200 0.071 0.000 2.511 416 E HA 0.293 4.645 4.350 0.004 0.000 0.209 416 E C 1.782 178.402 176.600 0.033 0.000 0.986 416 E CA 0.498 56.894 56.400 -0.007 0.000 0.974 416 E CB 0.059 29.830 29.700 0.117 0.000 1.030 416 E HN 0.350 nan 8.360 nan 0.000 0.490 417 A N 2.073 124.947 122.820 0.091 0.000 1.943 417 A HA 0.023 4.346 4.320 0.004 0.000 0.213 417 A C 2.269 180.009 177.584 0.260 0.000 1.181 417 A CA 0.656 52.778 52.037 0.143 0.000 0.653 417 A CB -0.335 18.782 19.000 0.195 0.000 0.833 417 A HN 0.086 nan 8.150 nan 0.000 0.451 418 R N 0.160 120.797 120.500 0.229 0.000 2.094 418 R HA -0.133 4.210 4.340 0.004 0.000 0.239 418 R C -0.975 175.523 176.300 0.329 0.000 1.137 418 R CA 2.146 58.418 56.100 0.287 0.000 0.943 418 R CB -1.252 29.146 30.300 0.163 0.000 0.850 418 R HN 0.338 nan 8.270 nan 0.000 0.433 419 P HA -0.097 nan 4.420 nan 0.000 0.220 419 P C 0.758 178.146 177.300 0.145 0.000 1.148 419 P CA 1.252 64.415 63.100 0.106 0.000 0.803 419 P CB -0.050 31.626 31.700 -0.040 0.000 0.782 420 Q N -2.131 117.733 119.800 0.107 0.000 2.172 420 Q HA -0.147 4.196 4.340 0.004 0.000 0.200 420 Q C 1.849 177.863 176.000 0.023 0.000 0.964 420 Q CA 1.159 56.983 55.803 0.034 0.000 0.855 420 Q CB -0.483 28.231 28.738 -0.040 0.000 0.918 420 Q HN 0.330 nan 8.270 nan 0.000 0.444 421 Y N -0.541 119.789 120.300 0.050 0.000 2.114 421 Y HA -0.264 4.289 4.550 0.004 0.000 0.284 421 Y C 1.966 177.844 175.900 -0.036 0.000 1.143 421 Y CA 1.535 59.626 58.100 -0.015 0.000 1.135 421 Y CB -0.448 37.975 38.460 -0.062 0.000 0.980 421 Y HN 0.118 nan 8.280 nan 0.000 0.499 422 Y N 0.094 120.503 120.300 0.180 0.000 2.207 422 Y HA -0.282 4.271 4.550 0.004 0.000 0.287 422 Y C 2.526 178.472 175.900 0.077 0.000 1.156 422 Y CA 1.842 60.007 58.100 0.107 0.000 1.182 422 Y CB -0.346 38.159 38.460 0.075 0.000 0.979 422 Y HN 0.045 nan 8.280 nan 0.000 0.521 423 K N 0.131 120.651 120.400 0.200 0.000 2.002 423 K HA -0.228 4.094 4.320 0.004 0.000 0.209 423 K C 2.037 178.680 176.600 0.072 0.000 1.048 423 K CA 1.557 57.911 56.287 0.111 0.000 0.930 423 K CB -0.499 32.042 32.500 0.069 0.000 0.714 423 K HN 0.209 nan 8.250 nan 0.000 0.438 424 L N 1.520 122.768 121.223 0.042 0.000 2.042 424 L HA -0.203 4.139 4.340 0.004 0.000 0.210 424 L C 2.111 178.996 176.870 0.025 0.000 1.076 424 L CA 1.404 56.250 54.840 0.011 0.000 0.749 424 L CB -0.294 41.743 42.059 -0.037 0.000 0.893 424 L HN 0.287 nan 8.230 nan 0.000 0.432 425 I N -0.956 119.636 120.570 0.036 0.000 2.142 425 I HA -0.272 3.900 4.170 0.004 0.000 0.240 425 I C 2.475 178.626 176.117 0.056 0.000 1.078 425 I CA 1.359 62.676 61.300 0.028 0.000 1.343 425 I CB -1.262 36.734 38.000 -0.008 0.000 1.046 425 I HN 0.412 nan 8.210 nan 0.000 0.405 426 E N 1.270 121.522 120.200 0.086 0.000 2.086 426 E HA -0.311 4.041 4.350 0.004 0.000 0.205 426 E C 2.046 178.686 176.600 0.067 0.000 1.027 426 E CA 2.164 58.619 56.400 0.092 0.000 0.830 426 E CB -0.032 29.731 29.700 0.106 0.000 0.751 426 E HN 0.413 nan 8.360 nan 0.000 0.456 427 E N -0.088 120.145 120.200 0.055 0.000 2.058 427 E HA -0.188 4.164 4.350 0.004 0.000 0.194 427 E C 2.269 178.894 176.600 0.041 0.000 0.997 427 E CA 1.559 57.984 56.400 0.043 0.000 0.801 427 E CB -0.490 29.228 29.700 0.030 0.000 0.746 427 E HN 0.367 nan 8.360 nan 0.000 0.450 428 C N -0.775 118.545 119.300 0.034 0.000 2.453 428 C HA -0.069 4.393 4.460 0.004 0.000 0.277 428 C C 2.570 177.585 174.990 0.041 0.000 1.262 428 C CA 0.809 59.843 59.018 0.028 0.000 1.718 428 C CB -0.932 26.814 27.740 0.011 0.000 2.031 428 C HN 0.286 nan 8.230 nan 0.000 0.480 429 V N 0.876 120.820 119.914 0.050 0.000 2.255 429 V HA -0.208 3.915 4.120 0.004 0.000 0.247 429 V C 2.823 178.957 176.094 0.068 0.000 1.051 429 V CA 2.524 64.861 62.300 0.062 0.000 1.018 429 V CB -1.303 30.566 31.823 0.076 0.000 0.641 429 V HN 0.742 nan 8.190 nan 0.000 0.445 430 S N -0.709 115.031 115.700 0.067 0.000 2.378 430 S HA -0.353 4.119 4.470 0.004 0.000 0.229 430 S C 2.068 176.720 174.600 0.087 0.000 1.052 430 S CA 2.272 60.514 58.200 0.070 0.000 1.084 430 S CB -0.370 62.868 63.200 0.063 0.000 0.950 430 S HN 0.662 nan 8.310 nan 0.000 0.440 431 Q N 0.145 119.993 119.800 0.081 0.000 2.124 431 Q HA -0.064 4.278 4.340 0.004 0.000 0.202 431 Q C 2.329 178.415 176.000 0.145 0.000 0.977 431 Q CA 1.169 57.030 55.803 0.097 0.000 0.850 431 Q CB -0.442 28.337 28.738 0.068 0.000 0.901 431 Q HN 0.567 nan 8.270 nan 0.000 0.429 432 I N 0.046 120.678 120.570 0.104 0.000 2.202 432 I HA -0.168 4.004 4.170 0.004 0.000 0.242 432 I C 2.425 178.595 176.117 0.088 0.000 1.091 432 I CA 0.889 62.237 61.300 0.079 0.000 1.368 432 I CB -1.167 36.863 38.000 0.050 0.000 1.058 432 I HN -0.031 nan 8.210 nan 0.000 0.410 433 V N 0.536 120.507 119.914 0.095 0.000 2.273 433 V HA -0.078 4.044 4.120 0.004 0.000 0.242 433 V C 1.674 177.841 176.094 0.122 0.000 1.035 433 V CA 0.744 63.097 62.300 0.089 0.000 1.013 433 V CB -0.349 31.514 31.823 0.066 0.000 0.652 433 V HN 0.231 nan 8.190 nan 0.000 0.452 434 L N 1.176 122.480 121.223 0.135 0.000 2.533 434 L HA 0.180 4.522 4.340 0.004 0.000 0.239 434 L C 0.145 177.189 176.870 0.291 0.000 1.376 434 L CA -0.217 54.734 54.840 0.185 0.000 1.240 434 L CB -0.733 41.411 42.059 0.143 0.000 1.487 434 L HN 0.373 nan 8.230 nan 0.000 0.419 435 H N 3.272 122.429 119.070 0.144 0.000 2.878 435 H HA 0.100 4.658 4.556 0.004 0.000 0.290 435 H C 0.136 175.551 175.328 0.144 0.000 1.065 435 H CA -0.484 55.618 56.048 0.091 0.000 1.477 435 H CB 0.451 30.225 29.762 0.021 0.000 1.484 435 H HN 0.258 nan 8.280 nan 0.000 0.504 436 K N 3.253 123.540 120.400 -0.189 0.000 2.230 436 K HA -0.003 4.320 4.320 0.004 0.000 0.253 436 K C 0.112 176.583 176.600 -0.215 0.000 1.008 436 K CA -0.130 55.896 56.287 -0.435 0.000 0.910 436 K CB 0.481 32.406 32.500 -0.958 0.000 0.994 436 K HN 0.913 nan 8.250 nan 0.000 0.495 437 N N -1.119 117.494 118.700 -0.146 0.000 2.962 437 N HA -0.142 4.600 4.740 0.004 0.000 0.206 437 N C 0.326 175.859 175.510 0.039 0.000 0.907 437 N CA 1.828 54.861 53.050 -0.028 0.000 1.029 437 N CB -1.518 36.965 38.487 -0.007 0.000 1.009 437 N HN 1.116 nan 8.380 nan 0.000 0.587 438 G N 0.016 108.877 108.800 0.101 0.000 2.324 438 G HA2 -0.123 3.839 3.960 0.004 0.000 0.292 438 G HA3 -0.123 3.839 3.960 0.004 0.000 0.292 438 G C -0.104 174.839 174.900 0.072 0.000 1.079 438 G CA 1.154 46.310 45.100 0.093 0.000 1.026 438 G HN 1.252 nan 8.290 nan 0.000 0.506 439 T N -2.092 112.534 114.554 0.121 0.000 2.923 439 T HA 0.588 4.940 4.350 0.004 0.000 0.311 439 T C -0.538 174.184 174.700 0.036 0.000 1.183 439 T CA -0.810 61.340 62.100 0.082 0.000 1.020 439 T CB 2.322 71.245 68.868 0.091 0.000 1.165 439 T HN 0.050 nan 8.240 nan 0.000 0.482 440 D N 2.456 122.816 120.400 -0.067 0.000 2.362 440 D HA 0.252 4.894 4.640 0.004 0.000 0.238 440 D C -2.026 173.908 176.300 -0.609 0.000 1.212 440 D CA -0.831 53.025 54.000 -0.240 0.000 0.902 440 D CB 0.186 40.904 40.800 -0.137 0.000 1.180 440 D HN 0.376 nan 8.370 nan 0.000 0.445 441 P HA -0.014 nan 4.420 nan 0.000 0.272 441 P C -0.134 176.581 177.300 -0.975 0.000 1.223 441 P CA -0.156 62.334 63.100 -1.016 0.000 0.784 441 P CB 0.641 31.866 31.700 -0.791 0.000 0.923 442 D N 1.665 121.718 120.400 -0.578 0.000 2.342 442 D HA 0.020 4.662 4.640 0.004 0.000 0.260 442 D C 0.476 176.569 176.300 -0.346 0.000 1.278 442 D CA -0.119 53.643 54.000 -0.397 0.000 0.910 442 D CB 0.126 40.805 40.800 -0.201 0.000 1.079 442 D HN 0.135 nan 8.370 nan 0.000 0.496 443 F N 2.746 122.662 119.950 -0.057 0.000 2.502 443 F HA -0.030 4.499 4.527 0.004 0.000 0.298 443 F C 2.259 178.040 175.800 -0.031 0.000 1.111 443 F CA 0.333 58.305 58.000 -0.047 0.000 1.445 443 F CB 0.061 39.037 39.000 -0.040 0.000 1.081 443 F HN 0.263 nan 8.300 nan 0.000 0.558 444 K N -0.316 120.147 120.400 0.105 0.000 2.305 444 K HA 0.013 4.335 4.320 0.004 0.000 0.199 444 K C 0.705 177.327 176.600 0.035 0.000 1.047 444 K CA 0.260 56.586 56.287 0.065 0.000 0.976 444 K CB -0.819 31.710 32.500 0.049 0.000 0.765 444 K HN 0.245 nan 8.250 nan 0.000 0.474 445 C N 3.359 122.663 119.300 0.007 0.000 2.627 445 C HA 0.197 4.660 4.460 0.004 0.000 0.404 445 C C 1.181 176.185 174.990 0.022 0.000 1.340 445 C CA -0.448 58.573 59.018 0.004 0.000 1.758 445 C CB -0.426 27.297 27.740 -0.028 0.000 2.501 445 C HN 0.268 nan 8.230 nan 0.000 0.588 446 R N 3.479 124.005 120.500 0.044 0.000 2.507 446 R HA 0.214 4.556 4.340 0.004 0.000 0.298 446 R C 0.071 176.412 176.300 0.069 0.000 0.999 446 R CA 0.052 56.178 56.100 0.043 0.000 1.082 446 R CB -0.468 29.857 30.300 0.041 0.000 1.246 446 R HN 0.803 nan 8.270 nan 0.000 0.553 447 H N 0.113 119.177 119.070 -0.011 0.000 2.679 447 H HA 0.396 4.954 4.556 0.004 0.000 0.360 447 H C -1.547 173.773 175.328 -0.014 0.000 1.105 447 H CA -0.855 55.187 56.048 -0.010 0.000 1.196 447 H CB 1.964 31.721 29.762 -0.009 0.000 1.636 447 H HN -0.097 nan 8.280 nan 0.000 0.531 448 L N 4.343 125.416 121.223 -0.251 0.000 2.439 448 L HA 0.287 4.630 4.340 0.004 0.000 0.270 448 L C -0.704 176.136 176.870 -0.049 0.000 0.972 448 L CA -0.360 54.435 54.840 -0.076 0.000 0.836 448 L CB 1.873 43.873 42.059 -0.099 0.000 1.255 448 L HN 0.729 nan 8.230 nan 0.000 0.404 449 Q N 4.627 124.461 119.800 0.058 0.000 2.293 449 Q HA 0.640 4.982 4.340 0.004 0.000 0.261 449 Q C -1.477 174.538 176.000 0.025 0.000 0.960 449 Q CA -0.590 55.248 55.803 0.058 0.000 0.882 449 Q CB 1.414 30.203 28.738 0.085 0.000 1.275 449 Q HN 0.565 nan 8.270 nan 0.000 0.445 450 I N 3.811 124.389 120.570 0.013 0.000 2.355 450 I HA 0.281 4.453 4.170 0.004 0.000 0.288 450 I C -0.914 175.209 176.117 0.009 0.000 0.999 450 I CA -0.772 60.533 61.300 0.010 0.000 1.163 450 I CB 1.368 39.368 38.000 0.001 0.000 1.316 450 I HN 0.692 nan 8.210 nan 0.000 0.454 451 D N 7.026 127.431 120.400 0.009 0.000 2.347 451 D HA 0.415 5.057 4.640 0.004 0.000 0.235 451 D C 0.366 176.672 176.300 0.009 0.000 1.149 451 D CA -0.082 53.922 54.000 0.007 0.000 0.850 451 D CB 1.226 42.027 40.800 0.002 0.000 1.061 451 D HN 0.441 nan 8.370 nan 0.000 0.487 452 I N 0.000 120.574 120.570 0.007 0.000 2.984 452 I HA 0.000 4.172 4.170 0.004 0.000 0.288 452 I CA 0.000 61.305 61.300 0.008 0.000 1.566 452 I CB 0.000 38.001 38.000 0.001 0.000 1.214 452 I HN 0.000 nan 8.210 nan 0.000 0.494