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 3b3f_1_A DATA FIRST_RESID 142 DATA SEQUENCE TEESSAVQYF QFYGYLSQQQ NMMQDYVRTG TYQRAILQNH TDFKDKIVLD DATA SEQUENCE VGCGSGILSF FAAQAGARKI YAVEASTMAQ HAEVLVKSNN LTDRIVVIPG DATA SEQUENCE KVEEVSLPEQ VDIIISEPMG YMLFNERMLE SYLHAKKYLK PSGNMFPTIG DATA SEQUENCE DVHLAPFTDE QLYMEQFTKA NFWYQPSFHG VDLSALRGAA VDEYFRQPVV DATA SEQUENCE DTFDIRILMA KSVKYTVNFL EAKEGDLHRI EIPFKFHMLH SGLVHGLAFW DATA SEQUENCE FDVAFIGSIM TVWLSTAPTE PLTHWYQVRC LFQSPLFAKA GDTLSGTCLL DATA SEQUENCE IANKRQSYDI SIVAQVDQTG SKSSNLLDLK NPFFRYT 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 142 T HA 0.000 nan 4.350 nan 0.000 0.228 142 T C 0.000 174.694 174.700 -0.009 0.000 1.109 142 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 142 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 143 E N 1.793 121.984 120.200 -0.016 0.000 2.028 143 E HA -0.070 4.280 4.350 0.000 0.000 0.190 143 E C 1.736 178.334 176.600 -0.003 0.000 0.984 143 E CA 1.498 57.883 56.400 -0.024 0.000 0.800 143 E CB 0.105 29.784 29.700 -0.034 0.000 0.758 143 E HN 0.520 nan 8.360 nan 0.000 0.448 144 E N 0.230 120.437 120.200 0.011 0.000 2.085 144 E HA -0.227 4.123 4.350 0.000 0.000 0.194 144 E C 2.137 178.765 176.600 0.047 0.000 0.994 144 E CA 1.188 57.608 56.400 0.034 0.000 0.801 144 E CB -0.197 29.521 29.700 0.030 0.000 0.743 144 E HN 0.156 nan 8.360 nan 0.000 0.453 145 S N 0.761 116.481 115.700 0.033 0.000 2.354 145 S HA -0.241 4.229 4.470 0.000 0.000 0.219 145 S C 2.211 176.839 174.600 0.047 0.000 1.035 145 S CA 1.889 60.113 58.200 0.040 0.000 1.037 145 S CB -0.443 62.773 63.200 0.027 0.000 0.956 145 S HN 0.270 nan 8.310 nan 0.000 0.428 146 S N 1.012 116.728 115.700 0.027 0.000 2.392 146 S HA -0.135 4.335 4.470 0.000 0.000 0.232 146 S C 2.008 176.627 174.600 0.032 0.000 1.041 146 S CA 1.773 59.985 58.200 0.020 0.000 1.026 146 S CB -0.934 62.257 63.200 -0.014 0.000 0.845 146 S HN 0.762 nan 8.310 nan 0.000 0.465 147 A N 0.493 123.331 122.820 0.030 0.000 1.930 147 A HA 0.077 4.397 4.320 0.000 0.000 0.217 147 A C 2.378 180.073 177.584 0.186 0.000 1.175 147 A CA 1.500 53.566 52.037 0.047 0.000 0.627 147 A CB -0.941 18.119 19.000 0.100 0.000 0.815 147 A HN 0.465 nan 8.150 nan 0.000 0.443 148 V N 0.001 120.024 119.914 0.180 0.000 2.255 148 V HA -0.349 3.771 4.120 0.000 0.000 0.247 148 V C 2.682 178.895 176.094 0.199 0.000 1.051 148 V CA 2.471 64.892 62.300 0.203 0.000 1.018 148 V CB -0.864 31.039 31.823 0.133 0.000 0.641 148 V HN 0.676 nan 8.190 nan 0.000 0.445 149 Q N -1.590 118.300 119.800 0.149 0.000 2.124 149 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 149 Q C 2.095 178.190 176.000 0.159 0.000 0.977 149 Q CA 2.139 58.027 55.803 0.143 0.000 0.850 149 Q CB -0.343 28.454 28.738 0.099 0.000 0.901 149 Q HN 0.805 nan 8.270 nan 0.000 0.429 150 Y N 0.174 120.461 120.300 -0.022 0.000 2.089 150 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 150 Y C 1.597 177.520 175.900 0.038 0.000 1.139 150 Y CA 1.641 59.676 58.100 -0.108 0.000 1.123 150 Y CB -0.214 38.050 38.460 -0.326 0.000 0.980 150 Y HN 0.014 nan 8.280 nan 0.000 0.493 151 F N 0.699 120.846 119.950 0.329 0.000 2.293 151 F HA -0.171 4.356 4.527 0.000 0.000 0.300 151 F C 2.446 178.337 175.800 0.151 0.000 1.086 151 F CA 1.434 59.573 58.000 0.231 0.000 1.375 151 F CB -0.897 38.238 39.000 0.226 0.000 1.045 151 F HN 0.177 nan 8.300 nan 0.000 0.516 152 Q N -0.836 119.136 119.800 0.288 0.000 2.124 152 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 152 Q C 2.209 178.337 176.000 0.213 0.000 0.977 152 Q CA 1.610 57.522 55.803 0.181 0.000 0.850 152 Q CB -0.549 28.293 28.738 0.173 0.000 0.901 152 Q HN 0.468 nan 8.270 nan 0.000 0.429 153 F N -0.025 119.947 119.950 0.037 0.000 2.126 153 F HA -0.268 4.259 4.527 0.000 0.000 0.299 153 F C 1.389 177.111 175.800 -0.128 0.000 1.096 153 F CA 1.438 59.391 58.000 -0.078 0.000 1.255 153 F CB -0.069 38.703 39.000 -0.380 0.000 0.997 153 F HN 0.033 nan 8.300 nan 0.000 0.479 154 Y N -0.007 120.370 120.300 0.129 0.000 2.546 154 Y HA 0.189 4.739 4.550 0.000 0.000 0.287 154 Y C 2.413 178.321 175.900 0.012 0.000 1.158 154 Y CA 0.563 58.682 58.100 0.031 0.000 1.307 154 Y CB -0.831 37.658 38.460 0.048 0.000 1.036 154 Y HN 0.113 nan 8.280 nan 0.000 0.532 155 G N -1.465 107.395 108.800 0.100 0.000 2.598 155 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 155 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 155 G C -0.114 174.706 174.900 -0.133 0.000 1.131 155 G CA -0.016 45.063 45.100 -0.035 0.000 0.785 155 G HN 0.227 nan 8.290 nan 0.000 0.539 156 Y N 0.197 120.443 120.300 -0.090 0.000 2.359 156 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 156 Y C 1.478 177.303 175.900 -0.125 0.000 1.058 156 Y CA -0.635 57.386 58.100 -0.132 0.000 1.244 156 Y CB 1.414 39.723 38.460 -0.252 0.000 1.187 156 Y HN -0.140 nan 8.280 nan 0.000 0.510 157 L N 1.588 122.834 121.223 0.038 0.000 2.187 157 L HA -0.249 4.091 4.340 0.000 0.000 0.213 157 L C 2.328 179.167 176.870 -0.051 0.000 1.100 157 L CA 1.642 56.464 54.840 -0.031 0.000 0.765 157 L CB -0.383 41.612 42.059 -0.106 0.000 0.904 157 L HN 0.763 nan 8.230 nan 0.000 0.437 158 S N -1.314 114.358 115.700 -0.047 0.000 2.402 158 S HA -0.167 4.303 4.470 0.000 0.000 0.229 158 S C 1.910 176.410 174.600 -0.166 0.000 1.021 158 S CA 0.561 58.699 58.200 -0.103 0.000 0.974 158 S CB -0.150 62.977 63.200 -0.122 0.000 0.800 158 S HN 0.400 nan 8.310 nan 0.000 0.484 159 Q N 0.710 120.374 119.800 -0.226 0.000 2.187 159 Q HA 0.095 4.435 4.340 0.000 0.000 0.199 159 Q C 2.383 178.287 176.000 -0.159 0.000 0.957 159 Q CA 0.924 56.520 55.803 -0.346 0.000 0.857 159 Q CB -0.430 27.823 28.738 -0.807 0.000 0.929 159 Q HN 0.623 nan 8.270 nan 0.000 0.453 160 Q N 0.813 120.569 119.800 -0.074 0.000 2.050 160 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 160 Q C 2.017 177.972 176.000 -0.074 0.000 0.980 160 Q CA 1.324 57.110 55.803 -0.028 0.000 0.840 160 Q CB -0.306 28.433 28.738 0.001 0.000 0.898 160 Q HN 0.512 nan 8.270 nan 0.000 0.424 161 Q N 0.816 120.566 119.800 -0.084 0.000 2.112 161 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 161 Q C 1.844 177.779 176.000 -0.107 0.000 0.987 161 Q CA 1.835 57.586 55.803 -0.085 0.000 0.858 161 Q CB -0.082 28.609 28.738 -0.079 0.000 0.905 161 Q HN 0.318 nan 8.270 nan 0.000 0.420 162 N N -0.385 118.234 118.700 -0.135 0.000 2.069 162 N HA -0.190 4.550 4.740 0.000 0.000 0.191 162 N C 1.726 177.072 175.510 -0.273 0.000 1.031 162 N CA 2.226 55.176 53.050 -0.167 0.000 0.852 162 N CB -0.129 38.260 38.487 -0.163 0.000 1.018 162 N HN 0.291 nan 8.380 nan 0.000 0.423 163 M N -0.681 118.723 119.600 -0.327 0.000 2.132 163 M HA -0.099 4.381 4.480 0.000 0.000 0.263 163 M C 2.176 178.316 176.300 -0.266 0.000 1.065 163 M CA 1.394 56.407 55.300 -0.478 0.000 1.122 163 M CB -0.260 32.136 32.600 -0.339 0.000 1.365 163 M HN 0.229 nan 8.290 nan 0.000 0.411 164 M N -0.285 119.224 119.600 -0.152 0.000 2.117 164 M HA -0.234 4.247 4.480 0.000 0.000 0.262 164 M C 2.089 178.368 176.300 -0.036 0.000 1.065 164 M CA 1.746 57.000 55.300 -0.076 0.000 1.114 164 M CB -0.495 32.071 32.600 -0.057 0.000 1.361 164 M HN 0.276 nan 8.290 nan 0.000 0.408 165 Q N -0.010 119.759 119.800 -0.051 0.000 2.291 165 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 165 Q C 0.393 176.405 176.000 0.020 0.000 0.970 165 Q CA 0.388 56.188 55.803 -0.006 0.000 0.876 165 Q CB -0.263 28.459 28.738 -0.026 0.000 0.935 165 Q HN 0.342 nan 8.270 nan 0.000 0.455 166 D N -0.169 120.205 120.400 -0.042 0.000 2.357 166 D HA -0.109 4.532 4.640 0.000 0.000 0.265 166 D C 0.230 176.580 176.300 0.084 0.000 1.334 166 D CA 0.166 54.168 54.000 0.003 0.000 0.984 166 D CB 0.192 40.946 40.800 -0.077 0.000 1.077 166 D HN 0.174 nan 8.370 nan 0.000 0.514 167 Y N 3.891 124.203 120.300 0.020 0.000 2.242 167 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 167 Y C 1.929 177.870 175.900 0.069 0.000 1.137 167 Y CA 1.197 59.319 58.100 0.038 0.000 1.181 167 Y CB 0.084 38.554 38.460 0.018 0.000 0.989 167 Y HN 0.285 nan 8.280 nan 0.000 0.527 168 V N 1.337 121.352 119.914 0.169 0.000 2.287 168 V HA -0.349 3.771 4.120 0.000 0.000 0.248 168 V C 2.617 178.786 176.094 0.124 0.000 1.053 168 V CA 2.445 64.822 62.300 0.128 0.000 1.027 168 V CB -0.740 31.174 31.823 0.152 0.000 0.646 168 V HN 0.394 nan 8.190 nan 0.000 0.447 169 R N -0.202 120.415 120.500 0.195 0.000 2.062 169 R HA -0.142 4.198 4.340 0.000 0.000 0.231 169 R C 2.332 178.808 176.300 0.294 0.000 1.136 169 R CA 2.201 58.508 56.100 0.345 0.000 0.948 169 R CB -0.623 29.878 30.300 0.336 0.000 0.845 169 R HN 0.532 nan 8.270 nan 0.000 0.430 170 T N -0.170 114.457 114.554 0.121 0.000 2.812 170 T HA -0.033 4.317 4.350 0.000 0.000 0.264 170 T C 1.762 176.467 174.700 0.008 0.000 1.042 170 T CA 1.244 63.420 62.100 0.127 0.000 1.140 170 T CB -0.507 68.412 68.868 0.085 0.000 0.870 170 T HN 0.561 nan 8.240 nan 0.000 0.445 171 G N 1.292 109.911 108.800 -0.301 0.000 2.418 171 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 171 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 171 G C 1.705 176.445 174.900 -0.268 0.000 1.158 171 G CA 1.424 46.227 45.100 -0.496 0.000 0.771 171 G HN 0.450 nan 8.290 nan 0.000 0.545 172 T N 0.060 114.543 114.554 -0.119 0.000 2.788 172 T HA -0.110 4.240 4.350 0.000 0.000 0.268 172 T C 2.066 176.647 174.700 -0.198 0.000 1.044 172 T CA 1.156 63.209 62.100 -0.079 0.000 1.139 172 T CB -0.314 68.586 68.868 0.053 0.000 0.867 172 T HN 0.326 nan 8.240 nan 0.000 0.454 173 Y N 1.442 121.634 120.300 -0.180 0.000 2.145 173 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 173 Y C 2.886 178.615 175.900 -0.284 0.000 1.145 173 Y CA 1.392 59.343 58.100 -0.248 0.000 1.148 173 Y CB -0.369 38.130 38.460 0.065 0.000 0.981 173 Y HN 0.197 nan 8.280 nan 0.000 0.507 174 Q N 0.210 119.832 119.800 -0.296 0.000 2.077 174 Q HA -0.276 4.065 4.340 0.000 0.000 0.206 174 Q C 2.304 178.051 176.000 -0.421 0.000 0.989 174 Q CA 1.971 57.294 55.803 -0.800 0.000 0.853 174 Q CB -0.106 27.851 28.738 -1.301 0.000 0.907 174 Q HN 0.410 nan 8.270 nan 0.000 0.418 175 R N -0.398 119.918 120.500 -0.307 0.000 2.073 175 R HA -0.131 4.209 4.340 0.000 0.000 0.234 175 R C 2.351 178.552 176.300 -0.165 0.000 1.134 175 R CA 1.219 57.203 56.100 -0.192 0.000 0.952 175 R CB -0.416 29.803 30.300 -0.135 0.000 0.850 175 R HN 0.331 nan 8.270 nan 0.000 0.433 176 A N 1.016 123.671 122.820 -0.274 0.000 1.908 176 A HA -0.194 4.126 4.320 0.000 0.000 0.218 176 A C 2.126 179.722 177.584 0.020 0.000 1.181 176 A CA 1.483 53.346 52.037 -0.289 0.000 0.627 176 A CB -0.531 17.880 19.000 -0.981 0.000 0.818 176 A HN 0.216 nan 8.150 nan 0.000 0.445 177 I N -1.095 119.435 120.570 -0.067 0.000 2.162 177 I HA -0.196 3.974 4.170 0.000 0.000 0.238 177 I C 2.211 178.261 176.117 -0.113 0.000 1.076 177 I CA 0.871 62.083 61.300 -0.148 0.000 1.353 177 I CB -0.328 37.423 38.000 -0.415 0.000 1.063 177 I HN 0.203 nan 8.210 nan 0.000 0.408 178 L N 0.175 121.333 121.223 -0.108 0.000 2.083 178 L HA -0.211 4.129 4.340 0.000 0.000 0.209 178 L C 2.430 179.369 176.870 0.114 0.000 1.083 178 L CA 1.767 56.599 54.840 -0.013 0.000 0.752 178 L CB -0.904 41.115 42.059 -0.067 0.000 0.899 178 L HN 0.265 nan 8.230 nan 0.000 0.433 179 Q N -0.856 118.989 119.800 0.075 0.000 2.436 179 Q HA -0.019 4.321 4.340 0.000 0.000 0.209 179 Q C 0.409 176.452 176.000 0.072 0.000 0.965 179 Q CA 0.475 56.337 55.803 0.099 0.000 0.910 179 Q CB 0.088 28.857 28.738 0.053 0.000 0.980 179 Q HN 0.444 nan 8.270 nan 0.000 0.491 180 N N 0.383 119.161 118.700 0.129 0.000 2.635 180 N HA 0.010 4.750 4.740 0.000 0.000 0.307 180 N C 0.447 176.042 175.510 0.142 0.000 1.433 180 N CA 0.012 53.139 53.050 0.129 0.000 0.973 180 N CB 0.335 39.052 38.487 0.383 0.000 1.304 180 N HN 0.440 nan 8.380 nan 0.000 0.507 181 H N -0.709 118.468 119.070 0.179 0.000 2.422 181 H HA -0.105 4.451 4.556 0.000 0.000 0.298 181 H C 1.379 176.811 175.328 0.174 0.000 1.098 181 H CA 1.734 57.885 56.048 0.171 0.000 1.315 181 H CB -0.498 29.317 29.762 0.088 0.000 1.382 181 H HN 0.145 nan 8.280 nan 0.000 0.523 182 T N -0.926 113.605 114.554 -0.037 0.000 2.962 182 T HA -0.111 4.239 4.350 0.000 0.000 0.270 182 T C 1.326 176.013 174.700 -0.020 0.000 1.088 182 T CA 1.053 63.168 62.100 0.025 0.000 1.127 182 T CB -0.154 68.689 68.868 -0.043 0.000 0.883 182 T HN 0.264 nan 8.240 nan 0.000 0.493 183 D N 0.043 120.401 120.400 -0.069 0.000 2.363 183 D HA 0.112 4.752 4.640 0.000 0.000 0.220 183 D C 0.785 176.733 176.300 -0.587 0.000 0.994 183 D CA 0.607 54.410 54.000 -0.329 0.000 0.890 183 D CB -0.041 40.472 40.800 -0.479 0.000 0.906 183 D HN 0.497 nan 8.370 nan 0.000 0.530 184 F N 0.350 120.261 119.950 -0.064 0.000 2.667 184 F HA 0.150 4.677 4.527 0.000 0.000 0.288 184 F C 1.139 176.937 175.800 -0.003 0.000 1.086 184 F CA -0.460 57.516 58.000 -0.039 0.000 1.297 184 F CB 0.350 39.336 39.000 -0.022 0.000 1.059 184 F HN -0.371 nan 8.300 nan 0.000 0.624 185 K N 2.069 122.578 120.400 0.181 0.000 2.453 185 K HA -0.082 4.238 4.320 0.000 0.000 0.280 185 K C -0.300 176.340 176.600 0.066 0.000 1.045 185 K CA 0.654 57.016 56.287 0.125 0.000 1.059 185 K CB -0.011 32.566 32.500 0.128 0.000 0.901 185 K HN 0.231 nan 8.250 nan 0.000 0.475 186 D N 1.707 122.139 120.400 0.053 0.000 3.059 186 D HA -0.168 4.472 4.640 0.000 0.000 0.220 186 D C -0.527 175.781 176.300 0.013 0.000 1.169 186 D CA 1.173 55.190 54.000 0.027 0.000 0.902 186 D CB -0.424 40.390 40.800 0.022 0.000 1.116 186 D HN 0.545 nan 8.370 nan 0.000 0.417 187 K N 0.117 120.524 120.400 0.012 0.000 2.106 187 K HA 0.501 4.821 4.320 0.000 0.000 0.246 187 K C 0.764 177.361 176.600 -0.005 0.000 0.987 187 K CA -0.817 55.459 56.287 -0.018 0.000 0.904 187 K CB 1.497 33.947 32.500 -0.084 0.000 1.071 187 K HN -0.032 nan 8.250 nan 0.000 0.453 188 I N 2.096 122.663 120.570 -0.004 0.000 2.331 188 I HA 0.246 4.416 4.170 0.000 0.000 0.292 188 I C 0.088 176.225 176.117 0.034 0.000 0.998 188 I CA -0.736 60.580 61.300 0.027 0.000 1.267 188 I CB 0.924 38.975 38.000 0.084 0.000 1.386 188 I HN 0.126 nan 8.210 nan 0.000 0.476 189 V N 6.742 126.687 119.914 0.052 0.000 2.769 189 V HA 0.508 4.628 4.120 0.000 0.000 0.312 189 V C -0.496 175.680 176.094 0.137 0.000 1.061 189 V CA -0.860 61.493 62.300 0.089 0.000 0.931 189 V CB 2.765 34.671 31.823 0.138 0.000 1.010 189 V HN 0.538 nan 8.190 nan 0.000 0.433 190 L N 2.757 124.073 121.223 0.155 0.000 2.349 190 L HA 0.714 5.054 4.340 0.000 0.000 0.278 190 L C -0.921 176.048 176.870 0.165 0.000 0.996 190 L CA 0.008 54.945 54.840 0.163 0.000 0.825 190 L CB 1.643 43.789 42.059 0.145 0.000 1.243 190 L HN 0.710 nan 8.230 nan 0.000 0.412 191 D N 4.144 124.618 120.400 0.122 0.000 2.373 191 D HA 0.271 4.911 4.640 0.000 0.000 0.227 191 D C -0.989 175.370 176.300 0.099 0.000 1.091 191 D CA -0.133 53.931 54.000 0.107 0.000 0.840 191 D CB 1.390 42.209 40.800 0.031 0.000 1.060 191 D HN 0.339 nan 8.370 nan 0.000 0.502 192 V N 3.850 123.849 119.914 0.141 0.000 2.389 192 V HA 0.513 4.633 4.120 0.000 0.000 0.264 192 V C 1.151 177.292 176.094 0.079 0.000 1.049 192 V CA 0.111 62.496 62.300 0.141 0.000 0.932 192 V CB 0.619 32.587 31.823 0.240 0.000 1.011 192 V HN 0.869 nan 8.190 nan 0.000 0.475 193 G N 4.003 112.837 108.800 0.056 0.000 2.546 193 G HA2 -0.220 3.740 3.960 0.000 0.000 0.285 193 G HA3 -0.220 3.740 3.960 0.000 0.000 0.285 193 G C 0.665 175.550 174.900 -0.024 0.000 1.105 193 G CA 0.017 45.130 45.100 0.022 0.000 1.189 193 G HN 1.320 nan 8.290 nan 0.000 0.534 194 C N 0.100 119.385 119.300 -0.026 0.000 2.432 194 C HA 0.471 4.931 4.460 0.000 0.000 0.282 194 C C 2.758 177.712 174.990 -0.060 0.000 1.388 194 C CA 0.814 59.798 59.018 -0.057 0.000 1.777 194 C CB -1.248 26.447 27.740 -0.075 0.000 1.882 194 C HN 2.553 nan 8.230 nan 0.000 0.520 195 G N 1.727 110.504 108.800 -0.038 0.000 2.651 195 G HA2 -0.428 3.532 3.960 0.000 0.000 0.315 195 G HA3 -0.428 3.532 3.960 0.000 0.000 0.315 195 G C 1.310 176.215 174.900 0.009 0.000 1.258 195 G CA 2.294 47.387 45.100 -0.010 0.000 1.002 195 G HN 1.501 nan 8.290 nan 0.000 0.551 196 S N 0.307 116.015 115.700 0.014 0.000 2.440 196 S HA 0.257 4.727 4.470 0.000 0.000 0.238 196 S C 2.509 177.161 174.600 0.086 0.000 1.010 196 S CA 1.987 60.215 58.200 0.047 0.000 0.972 196 S CB -0.203 63.009 63.200 0.021 0.000 0.774 196 S HN 2.871 nan 8.310 nan 0.000 0.501 197 G N 0.404 109.207 108.800 0.005 0.000 2.201 197 G HA2 -0.249 3.711 3.960 0.000 0.000 0.212 197 G HA3 -0.249 3.711 3.960 0.000 0.000 0.212 197 G C 0.528 175.367 174.900 -0.102 0.000 0.994 197 G CA 0.160 45.203 45.100 -0.094 0.000 0.644 197 G HN 0.515 nan 8.290 nan 0.000 0.508 198 I N 1.338 121.890 120.570 -0.030 0.000 2.143 198 I HA -0.212 3.958 4.170 0.000 0.000 0.245 198 I C 2.638 178.369 176.117 -0.644 0.000 1.068 198 I CA 2.470 63.626 61.300 -0.240 0.000 1.326 198 I CB -0.234 37.565 38.000 -0.335 0.000 1.028 198 I HN 0.407 nan 8.210 nan 0.000 0.412 199 L N -0.905 120.054 121.223 -0.441 0.000 2.093 199 L HA -0.166 4.174 4.340 0.000 0.000 0.208 199 L C 2.468 179.226 176.870 -0.187 0.000 1.085 199 L CA 1.304 55.964 54.840 -0.300 0.000 0.755 199 L CB -0.773 41.232 42.059 -0.089 0.000 0.904 199 L HN 0.166 nan 8.230 nan 0.000 0.435 200 S N -0.087 115.470 115.700 -0.239 0.000 2.382 200 S HA -0.128 4.342 4.470 0.000 0.000 0.228 200 S C 1.769 176.182 174.600 -0.311 0.000 1.027 200 S CA 1.323 59.359 58.200 -0.274 0.000 0.991 200 S CB -0.322 62.640 63.200 -0.397 0.000 0.823 200 S HN 0.247 nan 8.310 nan 0.000 0.469 201 F N 0.763 120.600 119.950 -0.188 0.000 2.216 201 F HA -0.002 4.525 4.527 0.000 0.000 0.300 201 F C 1.829 177.638 175.800 0.014 0.000 1.085 201 F CA 0.569 58.494 58.000 -0.125 0.000 1.326 201 F CB -0.697 38.201 39.000 -0.170 0.000 1.027 201 F HN 0.170 nan 8.300 nan 0.000 0.497 202 F N 0.124 120.120 119.950 0.076 0.000 2.186 202 F HA -0.027 4.500 4.527 0.000 0.000 0.299 202 F C 2.496 178.206 175.800 -0.150 0.000 1.090 202 F CA 0.430 58.410 58.000 -0.033 0.000 1.307 202 F CB -1.723 37.244 39.000 -0.056 0.000 1.019 202 F HN -0.048 nan 8.300 nan 0.000 0.489 203 A N 0.043 122.860 122.820 -0.005 0.000 1.972 203 A HA 0.018 4.338 4.320 0.000 0.000 0.219 203 A C 2.459 180.039 177.584 -0.008 0.000 1.169 203 A CA 1.630 53.591 52.037 -0.126 0.000 0.635 203 A CB -1.096 17.908 19.000 0.007 0.000 0.810 203 A HN 0.274 nan 8.150 nan 0.000 0.446 204 A N -0.630 122.203 122.820 0.022 0.000 1.898 204 A HA -0.167 4.153 4.320 0.000 0.000 0.216 204 A C 2.084 179.707 177.584 0.065 0.000 1.181 204 A CA 1.491 53.554 52.037 0.044 0.000 0.620 204 A CB -0.538 18.494 19.000 0.053 0.000 0.819 204 A HN 0.624 nan 8.150 nan 0.000 0.442 205 Q N -0.605 119.251 119.800 0.092 0.000 2.135 205 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 205 Q C 2.062 178.081 176.000 0.032 0.000 0.981 205 Q CA 1.412 57.257 55.803 0.071 0.000 0.856 205 Q CB -0.353 28.444 28.738 0.098 0.000 0.902 205 Q HN 0.668 nan 8.270 nan 0.000 0.425 206 A N -0.255 122.571 122.820 0.009 0.000 2.238 206 A HA 0.306 4.626 4.320 0.000 0.000 0.208 206 A C 1.351 178.997 177.584 0.103 0.000 1.177 206 A CA 0.761 52.818 52.037 0.034 0.000 0.804 206 A CB -0.142 18.815 19.000 -0.071 0.000 0.823 206 A HN 0.460 nan 8.150 nan 0.000 0.482 207 G N -2.014 106.834 108.800 0.079 0.000 2.134 207 G HA2 0.153 4.113 3.960 0.000 0.000 0.209 207 G HA3 0.153 4.113 3.960 0.000 0.000 0.209 207 G C 0.372 175.326 174.900 0.090 0.000 0.993 207 G CA 0.097 45.244 45.100 0.078 0.000 0.669 207 G HN 1.533 nan 8.290 nan 0.000 0.519 208 A N -0.010 122.877 122.820 0.112 0.000 2.498 208 A HA 0.613 4.933 4.320 0.000 0.000 0.239 208 A C 1.437 179.041 177.584 0.033 0.000 1.068 208 A CA 1.283 53.382 52.037 0.103 0.000 0.766 208 A CB 0.214 19.302 19.000 0.147 0.000 1.003 208 A HN 0.953 nan 8.150 nan 0.000 0.497 209 R N 0.299 120.807 120.500 0.013 0.000 2.075 209 R HA 0.012 4.352 4.340 0.000 0.000 0.226 209 R C 0.092 176.355 176.300 -0.061 0.000 1.114 209 R CA 1.666 57.757 56.100 -0.015 0.000 0.972 209 R CB -0.001 30.294 30.300 -0.008 0.000 0.869 209 R HN 0.495 nan 8.270 nan 0.000 0.437 210 K N 0.384 120.728 120.400 -0.095 0.000 2.553 210 K HA 0.361 4.681 4.320 0.000 0.000 0.250 210 K C -1.936 174.493 176.600 -0.285 0.000 0.953 210 K CA -0.460 55.691 56.287 -0.227 0.000 0.800 210 K CB 1.430 33.782 32.500 -0.246 0.000 1.243 210 K HN 0.115 nan 8.250 nan 0.000 0.435 211 I N 5.115 125.458 120.570 -0.377 0.000 2.439 211 I HA 0.337 4.507 4.170 0.000 0.000 0.285 211 I C -1.022 174.835 176.117 -0.433 0.000 1.021 211 I CA -0.798 60.327 61.300 -0.292 0.000 1.091 211 I CB 1.224 39.122 38.000 -0.171 0.000 1.242 211 I HN 0.499 nan 8.210 nan 0.000 0.439 212 Y N 5.146 125.411 120.300 -0.059 0.000 2.425 212 Y HA 0.598 5.148 4.550 0.000 0.000 0.347 212 Y C 0.591 176.445 175.900 -0.077 0.000 0.976 212 Y CA -0.756 57.294 58.100 -0.082 0.000 1.190 212 Y CB 1.169 39.563 38.460 -0.111 0.000 1.136 212 Y HN 0.584 nan 8.280 nan 0.000 0.517 213 A N 4.289 127.121 122.820 0.020 0.000 2.273 213 A HA 0.642 4.962 4.320 0.000 0.000 0.320 213 A C -0.828 176.752 177.584 -0.007 0.000 1.358 213 A CA -0.619 51.402 52.037 -0.027 0.000 0.910 213 A CB -0.024 18.909 19.000 -0.111 0.000 1.159 213 A HN 0.540 nan 8.150 nan 0.000 0.526 214 V N 2.516 122.436 119.914 0.010 0.000 2.427 214 V HA 0.597 4.717 4.120 0.000 0.000 0.286 214 V C -0.148 175.944 176.094 -0.004 0.000 1.034 214 V CA -0.251 62.050 62.300 0.003 0.000 0.893 214 V CB 1.347 33.179 31.823 0.015 0.000 0.982 214 V HN 0.974 nan 8.190 nan 0.000 0.452 215 E N 3.578 123.761 120.200 -0.028 0.000 2.291 215 E HA 0.677 5.027 4.350 0.000 0.000 0.276 215 E C 0.032 176.575 176.600 -0.095 0.000 0.896 215 E CA 0.020 56.398 56.400 -0.036 0.000 0.774 215 E CB 1.882 31.564 29.700 -0.029 0.000 1.227 215 E HN 0.551 nan 8.360 nan 0.000 0.413 216 A N 3.121 125.844 122.820 -0.162 0.000 1.997 216 A HA 0.173 4.493 4.320 0.000 0.000 0.212 216 A C 1.083 178.430 177.584 -0.396 0.000 1.178 216 A CA 0.880 52.665 52.037 -0.421 0.000 0.698 216 A CB -0.377 18.056 19.000 -0.945 0.000 0.842 216 A HN 0.665 nan 8.150 nan 0.000 0.458 217 S N -0.319 115.286 115.700 -0.159 0.000 2.617 217 S HA 0.195 4.665 4.470 0.000 0.000 0.259 217 S C 1.202 175.773 174.600 -0.047 0.000 1.301 217 S CA 0.551 58.753 58.200 0.005 0.000 0.984 217 S CB 0.355 63.686 63.200 0.220 0.000 0.954 217 S HN 0.679 nan 8.310 nan 0.000 0.572 218 T N -1.667 112.860 114.554 -0.046 0.000 3.163 218 T HA -0.056 4.294 4.350 0.000 0.000 0.260 218 T C 1.421 176.024 174.700 -0.161 0.000 1.156 218 T CA 0.892 62.922 62.100 -0.116 0.000 1.072 218 T CB -0.546 68.242 68.868 -0.135 0.000 0.937 218 T HN 0.501 nan 8.240 nan 0.000 0.528 219 M N 2.104 121.671 119.600 -0.054 0.000 2.346 219 M HA 0.215 4.695 4.480 0.000 0.000 0.263 219 M C 2.310 178.591 176.300 -0.032 0.000 1.064 219 M CA 0.807 56.111 55.300 0.008 0.000 1.083 219 M CB -1.004 31.646 32.600 0.084 0.000 1.399 219 M HN 0.403 nan 8.290 nan 0.000 0.435 220 A N -0.393 122.389 122.820 -0.064 0.000 1.948 220 A HA -0.264 4.056 4.320 0.000 0.000 0.220 220 A C 2.042 179.580 177.584 -0.076 0.000 1.177 220 A CA 2.034 54.034 52.037 -0.061 0.000 0.636 220 A CB -0.743 18.215 19.000 -0.071 0.000 0.815 220 A HN 0.718 nan 8.150 nan 0.000 0.449 221 Q N -1.382 118.328 119.800 -0.151 0.000 2.119 221 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 221 Q C 1.999 177.931 176.000 -0.112 0.000 0.972 221 Q CA 1.389 57.091 55.803 -0.168 0.000 0.847 221 Q CB -0.300 28.284 28.738 -0.256 0.000 0.903 221 Q HN 0.783 nan 8.270 nan 0.000 0.433 222 H N 0.304 119.366 119.070 -0.014 0.000 2.357 222 H HA 0.021 4.577 4.556 0.000 0.000 0.301 222 H C 2.128 177.465 175.328 0.014 0.000 1.082 222 H CA 1.278 57.323 56.048 -0.005 0.000 1.342 222 H CB -0.385 29.370 29.762 -0.012 0.000 1.389 222 H HN 0.312 nan 8.280 nan 0.000 0.511 223 A N 1.489 124.382 122.820 0.121 0.000 1.908 223 A HA -0.191 4.129 4.320 0.000 0.000 0.218 223 A C 2.362 179.989 177.584 0.071 0.000 1.181 223 A CA 1.662 53.750 52.037 0.086 0.000 0.627 223 A CB -0.253 18.759 19.000 0.019 0.000 0.818 223 A HN 0.284 nan 8.150 nan 0.000 0.445 224 E N -0.227 119.994 120.200 0.034 0.000 2.077 224 E HA -0.120 4.230 4.350 0.000 0.000 0.193 224 E C 2.210 178.841 176.600 0.052 0.000 0.989 224 E CA 1.313 57.728 56.400 0.024 0.000 0.800 224 E CB -0.410 29.289 29.700 -0.001 0.000 0.746 224 E HN 0.385 nan 8.360 nan 0.000 0.452 225 V N 1.604 121.558 119.914 0.067 0.000 2.332 225 V HA -0.265 3.855 4.120 0.000 0.000 0.248 225 V C 2.537 178.679 176.094 0.080 0.000 1.055 225 V CA 1.427 63.769 62.300 0.069 0.000 1.038 225 V CB -0.475 31.399 31.823 0.085 0.000 0.651 225 V HN 0.240 nan 8.190 nan 0.000 0.450 226 L N -0.745 120.550 121.223 0.120 0.000 2.056 226 L HA -0.123 4.217 4.340 0.000 0.000 0.207 226 L C 2.486 179.520 176.870 0.273 0.000 1.078 226 L CA 1.006 55.940 54.840 0.158 0.000 0.749 226 L CB -0.584 41.604 42.059 0.216 0.000 0.901 226 L HN 0.201 nan 8.230 nan 0.000 0.433 227 V N 0.168 120.253 119.914 0.285 0.000 2.332 227 V HA -0.318 3.802 4.120 0.000 0.000 0.248 227 V C 2.509 178.680 176.094 0.127 0.000 1.055 227 V CA 1.814 64.239 62.300 0.208 0.000 1.038 227 V CB -0.531 31.309 31.823 0.029 0.000 0.651 227 V HN 0.441 nan 8.190 nan 0.000 0.450 228 K N 0.715 121.163 120.400 0.080 0.000 2.001 228 K HA -0.141 4.179 4.320 0.000 0.000 0.208 228 K C 2.394 179.020 176.600 0.044 0.000 1.048 228 K CA 1.788 58.104 56.287 0.048 0.000 0.932 228 K CB -0.450 32.069 32.500 0.032 0.000 0.715 228 K HN 0.632 nan 8.250 nan 0.000 0.437 229 S N 1.227 116.952 115.700 0.040 0.000 2.419 229 S HA -0.083 4.387 4.470 0.000 0.000 0.233 229 S C 1.455 176.059 174.600 0.006 0.000 1.016 229 S CA 0.972 59.181 58.200 0.014 0.000 0.974 229 S CB -0.257 62.942 63.200 -0.002 0.000 0.786 229 S HN 0.234 nan 8.310 nan 0.000 0.492 230 N N 1.974 120.692 118.700 0.030 0.000 2.383 230 N HA 0.087 4.827 4.740 0.000 0.000 0.192 230 N C -0.612 174.935 175.510 0.062 0.000 1.141 230 N CA 0.163 53.229 53.050 0.026 0.000 0.851 230 N CB -0.161 38.343 38.487 0.029 0.000 0.976 230 N HN 0.358 nan 8.380 nan 0.000 0.465 231 N N 0.545 119.277 118.700 0.055 0.000 2.738 231 N HA -0.181 4.559 4.740 0.000 0.000 0.249 231 N C -0.138 175.402 175.510 0.050 0.000 1.047 231 N CA 0.444 53.519 53.050 0.041 0.000 0.707 231 N CB -1.393 37.109 38.487 0.025 0.000 0.937 231 N HN 0.378 nan 8.380 nan 0.000 0.545 232 L N -0.612 120.652 121.223 0.068 0.000 3.122 232 L HA 0.133 4.473 4.340 0.000 0.000 0.274 232 L C 1.662 178.534 176.870 0.003 0.000 1.222 232 L CA -0.044 54.826 54.840 0.050 0.000 1.028 232 L CB 0.503 42.623 42.059 0.101 0.000 1.386 232 L HN 0.018 nan 8.230 nan 0.000 0.578 233 T N 0.226 114.783 114.554 0.005 0.000 2.803 233 T HA -0.175 4.175 4.350 0.000 0.000 0.269 233 T C 1.565 176.248 174.700 -0.030 0.000 1.052 233 T CA 1.947 64.039 62.100 -0.013 0.000 1.136 233 T CB -0.142 68.725 68.868 -0.002 0.000 0.864 233 T HN 0.553 nan 8.240 nan 0.000 0.467 234 D N 0.903 121.289 120.400 -0.024 0.000 2.218 234 D HA -0.126 4.514 4.640 0.000 0.000 0.204 234 D C 1.985 178.249 176.300 -0.059 0.000 0.976 234 D CA 1.064 55.045 54.000 -0.031 0.000 0.853 234 D CB -0.192 40.598 40.800 -0.018 0.000 0.939 234 D HN 0.357 nan 8.370 nan 0.000 0.481 235 R N -0.623 119.834 120.500 -0.071 0.000 2.310 235 R HA 0.368 4.708 4.340 0.000 0.000 0.199 235 R C 0.438 176.638 176.300 -0.167 0.000 0.891 235 R CA -0.076 55.962 56.100 -0.102 0.000 1.060 235 R CB 1.201 31.465 30.300 -0.060 0.000 1.188 235 R HN 0.162 nan 8.270 nan 0.000 0.607 236 I N 1.833 122.306 120.570 -0.162 0.000 2.378 236 I HA 0.260 4.430 4.170 0.000 0.000 0.291 236 I C -0.616 175.396 176.117 -0.176 0.000 0.992 236 I CA -0.854 60.315 61.300 -0.218 0.000 1.154 236 I CB 2.357 40.183 38.000 -0.290 0.000 1.315 236 I HN -0.302 nan 8.210 nan 0.000 0.448 237 V N 7.167 126.965 119.914 -0.194 0.000 2.334 237 V HA 0.266 4.387 4.120 0.000 0.000 0.281 237 V C 0.131 176.202 176.094 -0.038 0.000 1.016 237 V CA -0.748 61.499 62.300 -0.088 0.000 0.832 237 V CB 1.589 33.397 31.823 -0.025 0.000 0.999 237 V HN 0.403 nan 8.190 nan 0.000 0.439 238 V N 6.860 126.749 119.914 -0.042 0.000 2.488 238 V HA 0.345 4.465 4.120 0.000 0.000 0.277 238 V C 0.134 176.223 176.094 -0.010 0.000 1.046 238 V CA 0.009 62.289 62.300 -0.035 0.000 0.986 238 V CB 1.049 32.844 31.823 -0.046 0.000 0.989 238 V HN 0.662 nan 8.190 nan 0.000 0.475 239 I N 7.744 128.311 120.570 -0.005 0.000 2.359 239 I HA 0.355 4.525 4.170 0.000 0.000 0.284 239 I C -2.418 173.678 176.117 -0.036 0.000 1.018 239 I CA -1.993 59.298 61.300 -0.015 0.000 1.173 239 I CB 1.852 39.842 38.000 -0.016 0.000 1.326 239 I HN 0.438 nan 8.210 nan 0.000 0.462 240 P HA 0.436 nan 4.420 nan 0.000 0.275 240 P C 0.126 177.382 177.300 -0.074 0.000 1.227 240 P CA 0.209 63.270 63.100 -0.065 0.000 0.781 240 P CB 1.215 32.875 31.700 -0.067 0.000 0.906 241 G N 1.217 109.954 108.800 -0.105 0.000 2.355 241 G HA2 -0.013 3.947 3.960 0.000 0.000 0.619 241 G HA3 -0.013 3.947 3.960 0.000 0.000 0.619 241 G C -1.502 173.323 174.900 -0.124 0.000 1.337 241 G CA -1.006 44.024 45.100 -0.116 0.000 0.993 241 G HN 0.449 nan 8.290 nan 0.000 0.599 242 K N -0.182 120.148 120.400 -0.117 0.000 2.218 242 K HA 0.423 4.743 4.320 0.000 0.000 0.276 242 K C 1.306 177.910 176.600 0.008 0.000 1.022 242 K CA -0.265 55.980 56.287 -0.070 0.000 0.946 242 K CB 2.258 34.725 32.500 -0.056 0.000 1.000 242 K HN 0.441 nan 8.250 nan 0.000 0.468 243 V N 2.822 122.771 119.914 0.059 0.000 2.720 243 V HA -0.217 3.903 4.120 0.000 0.000 0.256 243 V C 1.170 177.373 176.094 0.183 0.000 1.082 243 V CA 1.954 64.340 62.300 0.142 0.000 1.101 243 V CB -0.363 31.579 31.823 0.199 0.000 0.693 243 V HN 0.708 nan 8.190 nan 0.000 0.479 244 E N -0.200 120.003 120.200 0.006 0.000 2.358 244 E HA -0.101 4.249 4.350 0.000 0.000 0.195 244 E C 1.957 178.586 176.600 0.048 0.000 1.010 244 E CA 0.986 57.308 56.400 -0.130 0.000 0.856 244 E CB 0.045 29.504 29.700 -0.402 0.000 0.795 244 E HN 0.726 nan 8.360 nan 0.000 0.504 245 E N -0.393 119.835 120.200 0.047 0.000 2.485 245 E HA 0.067 4.417 4.350 0.000 0.000 0.213 245 E C 0.434 177.068 176.600 0.055 0.000 0.923 245 E CA 0.035 56.461 56.400 0.043 0.000 1.054 245 E CB 0.915 30.618 29.700 0.005 0.000 1.077 245 E HN 0.119 nan 8.360 nan 0.000 0.509 246 V N 0.370 120.322 119.914 0.063 0.000 3.264 246 V HA 0.392 4.512 4.120 0.000 0.000 0.304 246 V C 0.126 176.265 176.094 0.075 0.000 1.086 246 V CA -0.735 61.585 62.300 0.034 0.000 1.090 246 V CB 1.500 33.314 31.823 -0.015 0.000 1.112 246 V HN 0.098 nan 8.190 nan 0.000 0.472 247 S N 1.825 117.529 115.700 0.006 0.000 2.513 247 S HA 0.792 5.262 4.470 0.000 0.000 0.299 247 S C -0.956 173.537 174.600 -0.178 0.000 1.087 247 S CA -0.752 57.452 58.200 0.006 0.000 1.012 247 S CB 1.437 64.650 63.200 0.021 0.000 1.044 247 S HN 0.779 nan 8.310 nan 0.000 0.485 248 L N 2.742 123.764 121.223 -0.334 0.000 2.322 248 L HA 0.540 4.880 4.340 0.000 0.000 0.279 248 L C -1.631 175.001 176.870 -0.398 0.000 1.036 248 L CA -1.946 52.535 54.840 -0.599 0.000 0.807 248 L CB 1.062 42.508 42.059 -1.021 0.000 1.226 248 L HN 0.538 nan 8.230 nan 0.000 0.433 249 P HA -0.020 nan 4.420 nan 0.000 0.234 249 P C -0.938 176.267 177.300 -0.158 0.000 1.167 249 P CA 0.488 63.451 63.100 -0.230 0.000 0.763 249 P CB 0.133 31.748 31.700 -0.141 0.000 0.835 250 E N -3.082 116.985 120.200 -0.221 0.000 2.409 250 E HA 0.242 4.592 4.350 0.000 0.000 0.280 250 E C -1.190 175.387 176.600 -0.038 0.000 1.079 250 E CA -1.045 55.313 56.400 -0.070 0.000 0.840 250 E CB 0.363 30.071 29.700 0.012 0.000 1.309 250 E HN -0.289 nan 8.360 nan 0.000 0.447 251 Q N 0.614 120.434 119.800 0.035 0.000 2.368 251 Q HA 0.414 4.754 4.340 0.000 0.000 0.237 251 Q C 0.230 176.274 176.000 0.072 0.000 0.987 251 Q CA -0.399 55.447 55.803 0.071 0.000 0.896 251 Q CB 1.763 30.535 28.738 0.056 0.000 1.241 251 Q HN 0.516 nan 8.270 nan 0.000 0.485 252 V N -1.833 118.131 119.914 0.084 0.000 2.919 252 V HA 0.372 4.492 4.120 0.000 0.000 0.316 252 V C 0.304 176.417 176.094 0.033 0.000 1.077 252 V CA -0.698 61.649 62.300 0.080 0.000 0.977 252 V CB 1.808 33.697 31.823 0.110 0.000 1.039 252 V HN 0.608 nan 8.190 nan 0.000 0.441 253 D N 1.123 121.521 120.400 -0.002 0.000 2.194 253 D HA 0.225 4.865 4.640 0.000 0.000 0.204 253 D C 0.272 176.514 176.300 -0.096 0.000 0.964 253 D CA 1.762 55.728 54.000 -0.057 0.000 0.846 253 D CB 0.900 41.644 40.800 -0.093 0.000 0.962 253 D HN 0.617 nan 8.370 nan 0.000 0.490 254 I N 0.320 120.837 120.570 -0.089 0.000 2.722 254 I HA 0.229 4.399 4.170 0.000 0.000 0.292 254 I C -1.671 174.464 176.117 0.030 0.000 1.267 254 I CA -0.667 60.563 61.300 -0.116 0.000 1.036 254 I CB 2.339 40.091 38.000 -0.414 0.000 1.281 254 I HN -0.314 nan 8.210 nan 0.000 0.423 255 I N 7.998 128.636 120.570 0.113 0.000 2.354 255 I HA 0.455 4.625 4.170 0.000 0.000 0.292 255 I C -0.273 176.083 176.117 0.399 0.000 0.989 255 I CA -0.750 60.693 61.300 0.238 0.000 1.188 255 I CB 1.462 39.590 38.000 0.214 0.000 1.342 255 I HN 0.430 nan 8.210 nan 0.000 0.457 256 I N 2.589 123.402 120.570 0.406 0.000 2.562 256 I HA 0.835 5.005 4.170 0.000 0.000 0.301 256 I C -0.365 175.954 176.117 0.337 0.000 1.003 256 I CA -0.291 61.295 61.300 0.478 0.000 1.127 256 I CB 2.131 40.418 38.000 0.479 0.000 1.304 256 I HN 0.544 nan 8.210 nan 0.000 0.446 257 S N 2.447 118.293 115.700 0.243 0.000 2.565 257 S HA 0.259 4.729 4.470 0.000 0.000 0.274 257 S C -1.553 173.054 174.600 0.011 0.000 1.144 257 S CA -0.592 57.597 58.200 -0.019 0.000 0.849 257 S CB 1.783 64.766 63.200 -0.360 0.000 1.103 257 S HN 0.830 nan 8.310 nan 0.000 0.455 258 E N 3.289 123.445 120.200 -0.072 0.000 2.489 258 E HA 0.367 4.717 4.350 0.000 0.000 0.232 258 E C -2.267 174.337 176.600 0.007 0.000 0.990 258 E CA -1.826 54.582 56.400 0.013 0.000 0.768 258 E CB 1.297 30.913 29.700 -0.141 0.000 1.270 258 E HN 0.445 nan 8.360 nan 0.000 0.423 259 P HA 0.221 nan 4.420 nan 0.000 0.274 259 P C -0.021 177.265 177.300 -0.022 0.000 1.352 259 P CA -0.237 62.819 63.100 -0.074 0.000 0.947 259 P CB 0.134 31.697 31.700 -0.228 0.000 1.437 260 M N 0.321 119.929 119.600 0.014 0.000 2.211 260 M HA 0.504 4.984 4.480 0.000 0.000 0.356 260 M C 1.028 177.382 176.300 0.090 0.000 1.216 260 M CA 0.172 55.364 55.300 -0.180 0.000 1.134 260 M CB 1.015 33.310 32.600 -0.508 0.000 1.564 260 M HN -0.106 nan 8.290 nan 0.000 0.463 261 G N 0.386 109.141 108.800 -0.075 0.000 3.016 261 G HA2 0.580 4.540 3.960 0.000 0.000 0.270 261 G HA3 0.580 4.540 3.960 0.000 0.000 0.270 261 G C -1.373 173.585 174.900 0.096 0.000 1.352 261 G CA -0.698 44.488 45.100 0.142 0.000 1.060 261 G HN 0.485 nan 8.290 nan 0.000 0.538 262 Y N 0.944 121.455 120.300 0.352 0.000 2.987 262 Y HA -0.020 4.530 4.550 0.000 0.000 0.339 262 Y C 1.874 177.864 175.900 0.151 0.000 1.272 262 Y CA 0.933 59.231 58.100 0.330 0.000 1.562 262 Y CB -0.258 38.378 38.460 0.294 0.000 1.253 262 Y HN 0.677 nan 8.280 nan 0.000 0.604 263 M N 2.116 121.970 119.600 0.423 0.000 2.136 263 M HA -0.365 4.115 4.480 0.000 0.000 0.194 263 M C 0.594 176.833 176.300 -0.102 0.000 0.337 263 M CA 1.115 56.584 55.300 0.281 0.000 0.385 263 M CB -1.861 30.858 32.600 0.199 0.000 1.066 263 M HN 0.797 nan 8.290 nan 0.000 0.943 264 L N -2.159 118.640 121.223 -0.707 0.000 3.530 264 L HA -0.353 3.987 4.340 0.000 0.000 0.357 264 L C 1.094 177.518 176.870 -0.743 0.000 2.051 264 L CA 2.953 57.018 54.840 -1.291 0.000 2.804 264 L CB -1.581 39.710 42.059 -1.280 0.000 1.640 264 L HN 0.599 nan 8.230 nan 0.000 0.757 265 F N -0.206 119.619 119.950 -0.208 0.000 2.698 265 F HA 0.291 4.818 4.527 0.000 0.000 0.295 265 F C 1.373 177.230 175.800 0.095 0.000 1.124 265 F CA 0.299 58.231 58.000 -0.113 0.000 1.426 265 F CB -0.453 38.289 39.000 -0.431 0.000 1.120 265 F HN 0.268 nan 8.300 nan 0.000 0.583 266 N N 1.470 120.318 118.700 0.247 0.000 2.353 266 N HA -0.079 4.661 4.740 0.000 0.000 0.248 266 N C 0.583 176.231 175.510 0.230 0.000 1.240 266 N CA 1.067 54.292 53.050 0.292 0.000 0.862 266 N CB 0.216 38.875 38.487 0.287 0.000 1.086 266 N HN 0.391 nan 8.380 nan 0.000 0.453 267 E N 0.557 120.876 120.200 0.197 0.000 4.201 267 E HA -0.291 4.059 4.350 0.000 0.000 0.387 267 E C -0.225 176.374 176.600 -0.003 0.000 0.566 267 E CA 0.800 57.264 56.400 0.108 0.000 1.404 267 E CB -0.754 29.103 29.700 0.262 0.000 1.860 267 E HN 0.777 nan 8.360 nan 0.000 0.379 268 R N -0.970 119.615 120.500 0.142 0.000 3.863 268 R HA -0.245 4.095 4.340 0.000 0.000 0.313 268 R C 1.191 177.540 176.300 0.082 0.000 1.202 268 R CA 1.291 57.475 56.100 0.140 0.000 0.852 268 R CB -1.912 28.389 30.300 0.003 0.000 1.292 268 R HN 0.436 nan 8.270 nan 0.000 0.519 269 M N 0.130 119.778 119.600 0.081 0.000 2.394 269 M HA -0.068 4.412 4.480 0.000 0.000 0.264 269 M C 1.451 177.820 176.300 0.114 0.000 1.073 269 M CA 1.197 56.545 55.300 0.081 0.000 1.111 269 M CB 0.167 32.829 32.600 0.105 0.000 1.401 269 M HN 0.203 nan 8.290 nan 0.000 0.448 270 L N 0.485 121.785 121.223 0.128 0.000 2.187 270 L HA -0.186 4.154 4.340 0.000 0.000 0.213 270 L C 1.932 178.932 176.870 0.216 0.000 1.100 270 L CA 1.763 56.695 54.840 0.153 0.000 0.765 270 L CB -1.389 40.789 42.059 0.199 0.000 0.904 270 L HN 0.409 nan 8.230 nan 0.000 0.437 271 E N -0.855 119.467 120.200 0.203 0.000 2.072 271 E HA -0.134 4.216 4.350 0.000 0.000 0.191 271 E C 2.257 178.971 176.600 0.189 0.000 0.985 271 E CA 1.280 57.792 56.400 0.188 0.000 0.801 271 E CB 0.122 29.928 29.700 0.177 0.000 0.750 271 E HN 0.358 nan 8.360 nan 0.000 0.452 272 S N 0.160 115.963 115.700 0.172 0.000 2.368 272 S HA -0.174 4.296 4.470 0.000 0.000 0.224 272 S C 1.663 176.421 174.600 0.263 0.000 1.029 272 S CA 0.850 59.161 58.200 0.186 0.000 0.988 272 S CB -0.347 62.945 63.200 0.152 0.000 0.838 272 S HN 0.345 nan 8.310 nan 0.000 0.462 273 Y N 2.455 122.803 120.300 0.080 0.000 2.128 273 Y HA -0.106 4.444 4.550 0.000 0.000 0.284 273 Y C 1.866 177.808 175.900 0.070 0.000 1.154 273 Y CA 1.098 59.224 58.100 0.043 0.000 1.149 273 Y CB -0.663 37.747 38.460 -0.084 0.000 0.976 273 Y HN 0.163 nan 8.280 nan 0.000 0.505 274 L N -1.139 120.115 121.223 0.050 0.000 2.093 274 L HA -0.230 4.110 4.340 0.000 0.000 0.208 274 L C 2.479 179.357 176.870 0.013 0.000 1.085 274 L CA 1.751 56.577 54.840 -0.023 0.000 0.755 274 L CB -0.833 41.268 42.059 0.070 0.000 0.904 274 L HN 0.289 nan 8.230 nan 0.000 0.435 275 H N 0.376 119.456 119.070 0.016 0.000 2.352 275 H HA -0.179 4.377 4.556 0.000 0.000 0.299 275 H C 2.154 177.475 175.328 -0.012 0.000 1.097 275 H CA 1.657 57.710 56.048 0.009 0.000 1.311 275 H CB 0.114 29.904 29.762 0.046 0.000 1.377 275 H HN 0.297 nan 8.280 nan 0.000 0.504 276 A N 0.641 123.554 122.820 0.157 0.000 2.131 276 A HA -0.189 4.131 4.320 0.000 0.000 0.220 276 A C 2.095 179.704 177.584 0.041 0.000 1.158 276 A CA 1.624 53.768 52.037 0.178 0.000 0.665 276 A CB -0.424 18.727 19.000 0.252 0.000 0.795 276 A HN 0.524 nan 8.150 nan 0.000 0.460 277 K N 0.276 120.631 120.400 -0.075 0.000 2.519 277 K HA -0.152 4.168 4.320 0.000 0.000 0.196 277 K C 1.793 178.302 176.600 -0.153 0.000 1.041 277 K CA 1.294 57.524 56.287 -0.096 0.000 0.954 277 K CB -0.078 32.356 32.500 -0.111 0.000 0.774 277 K HN 0.789 nan 8.250 nan 0.000 0.480 278 K N -0.227 119.994 120.400 -0.298 0.000 2.280 278 K HA -0.180 4.140 4.320 0.000 0.000 0.202 278 K C 0.697 177.047 176.600 -0.417 0.000 1.047 278 K CA 1.393 57.427 56.287 -0.422 0.000 0.942 278 K CB -0.118 32.012 32.500 -0.617 0.000 0.739 278 K HN 0.173 nan 8.250 nan 0.000 0.457 279 Y N 0.759 121.024 120.300 -0.060 0.000 2.457 279 Y HA 0.246 4.796 4.550 0.000 0.000 0.263 279 Y C 0.405 176.287 175.900 -0.031 0.000 1.164 279 Y CA -0.899 57.175 58.100 -0.043 0.000 1.274 279 Y CB 0.302 38.744 38.460 -0.030 0.000 1.097 279 Y HN 0.002 nan 8.280 nan 0.000 0.523 280 L N 1.597 122.862 121.223 0.070 0.000 2.276 280 L HA 0.309 4.649 4.340 0.000 0.000 0.286 280 L C 0.018 176.894 176.870 0.010 0.000 1.061 280 L CA -0.779 54.084 54.840 0.038 0.000 0.807 280 L CB 0.525 42.588 42.059 0.007 0.000 1.177 280 L HN -0.057 nan 8.230 nan 0.000 0.429 281 K N 6.000 126.407 120.400 0.012 0.000 2.440 281 K HA 0.066 4.386 4.320 0.000 0.000 0.270 281 K C -1.615 174.977 176.600 -0.012 0.000 0.980 281 K CA -0.931 55.356 56.287 -0.001 0.000 0.953 281 K CB 0.062 32.560 32.500 -0.002 0.000 0.925 281 K HN 0.473 nan 8.250 nan 0.000 0.497 282 P HA -0.176 nan 4.420 nan 0.000 0.218 282 P C 0.690 177.979 177.300 -0.017 0.000 1.148 282 P CA 1.258 64.347 63.100 -0.019 0.000 0.822 282 P CB 0.126 31.815 31.700 -0.018 0.000 0.784 283 S N -1.436 114.254 115.700 -0.017 0.000 2.555 283 S HA 0.111 4.581 4.470 0.000 0.000 0.230 283 S C 1.368 175.953 174.600 -0.024 0.000 0.978 283 S CA 0.210 58.398 58.200 -0.019 0.000 0.934 283 S CB -1.209 61.978 63.200 -0.021 0.000 0.766 283 S HN 0.202 nan 8.310 nan 0.000 0.533 284 G N 1.481 110.267 108.800 -0.023 0.000 2.634 284 G HA2 0.406 4.366 3.960 0.000 0.000 0.255 284 G HA3 0.406 4.366 3.960 0.000 0.000 0.255 284 G C -0.271 174.617 174.900 -0.021 0.000 1.205 284 G CA -0.429 44.653 45.100 -0.030 0.000 0.884 284 G HN 0.293 nan 8.290 nan 0.000 0.549 285 N N -1.074 117.607 118.700 -0.032 0.000 2.453 285 N HA 0.589 5.329 4.740 0.000 0.000 0.290 285 N C -0.559 174.999 175.510 0.081 0.000 1.250 285 N CA -0.643 52.418 53.050 0.018 0.000 0.815 285 N CB 1.592 40.065 38.487 -0.024 0.000 1.381 285 N HN 0.241 nan 8.380 nan 0.000 0.510 286 M N 1.656 121.389 119.600 0.222 0.000 2.327 286 M HA 0.390 4.870 4.480 0.000 0.000 0.298 286 M C -1.487 175.209 176.300 0.661 0.000 1.065 286 M CA -0.502 55.007 55.300 0.348 0.000 0.916 286 M CB 1.696 34.439 32.600 0.239 0.000 1.630 286 M HN 0.339 nan 8.290 nan 0.000 0.442 287 F N 4.941 125.140 119.950 0.415 0.000 2.430 287 F HA 0.501 5.028 4.527 0.000 0.000 0.362 287 F C -2.084 174.032 175.800 0.526 0.000 1.103 287 F CA -2.473 55.839 58.000 0.520 0.000 1.045 287 F CB 1.359 40.722 39.000 0.604 0.000 1.276 287 F HN 0.232 nan 8.300 nan 0.000 0.444 288 P HA 0.212 nan 4.420 nan 0.000 0.274 288 P C 0.188 177.636 177.300 0.248 0.000 1.237 288 P CA -0.121 62.813 63.100 -0.277 0.000 0.793 288 P CB 1.599 32.979 31.700 -0.534 0.000 0.977 289 T N 0.662 115.228 114.554 0.020 0.000 3.010 289 T HA 0.195 4.545 4.350 0.000 0.000 0.252 289 T C 1.033 175.738 174.700 0.009 0.000 1.047 289 T CA 0.759 62.933 62.100 0.123 0.000 1.140 289 T CB -0.347 68.505 68.868 -0.025 0.000 0.885 289 T HN 0.559 nan 8.240 nan 0.000 0.464 290 I N -2.025 118.406 120.570 -0.232 0.000 2.894 290 I HA 0.834 5.004 4.170 0.000 0.000 0.302 290 I C -0.938 174.904 176.117 -0.459 0.000 1.188 290 I CA -1.477 59.487 61.300 -0.561 0.000 1.014 290 I CB 2.326 40.106 38.000 -0.367 0.000 1.242 290 I HN 0.019 nan 8.210 nan 0.000 0.430 291 G N 1.877 110.334 108.800 -0.572 0.000 2.617 291 G HA2 0.612 4.572 3.960 0.000 0.000 0.306 291 G HA3 0.612 4.572 3.960 0.000 0.000 0.306 291 G C -1.954 172.896 174.900 -0.082 0.000 1.360 291 G CA -0.358 44.656 45.100 -0.144 0.000 0.983 291 G HN 0.597 nan 8.290 nan 0.000 0.496 292 D N 1.110 121.561 120.400 0.086 0.000 2.408 292 D HA 0.423 5.063 4.640 0.000 0.000 0.243 292 D C -0.250 176.107 176.300 0.095 0.000 1.075 292 D CA -0.162 53.875 54.000 0.061 0.000 0.832 292 D CB 2.353 43.245 40.800 0.153 0.000 1.162 292 D HN 0.138 nan 8.370 nan 0.000 0.515 293 V N 3.803 123.748 119.914 0.052 0.000 2.427 293 V HA 0.218 4.338 4.120 0.000 0.000 0.286 293 V C 0.204 176.191 176.094 -0.180 0.000 1.034 293 V CA -0.604 61.746 62.300 0.083 0.000 0.893 293 V CB 1.242 33.210 31.823 0.241 0.000 0.982 293 V HN 0.474 nan 8.190 nan 0.000 0.452 294 H N 4.786 123.672 119.070 -0.306 0.000 2.458 294 H HA 0.604 5.160 4.556 0.000 0.000 0.330 294 H C -1.108 173.760 175.328 -0.768 0.000 1.111 294 H CA -0.573 55.078 56.048 -0.663 0.000 1.245 294 H CB 2.192 31.142 29.762 -1.354 0.000 1.456 294 H HN 0.318 nan 8.280 nan 0.000 0.488 295 L N 1.837 122.781 121.223 -0.465 0.000 2.386 295 L HA 0.616 4.956 4.340 0.000 0.000 0.271 295 L C -0.415 176.253 176.870 -0.337 0.000 0.993 295 L CA -0.465 54.034 54.840 -0.569 0.000 0.819 295 L CB 1.994 43.824 42.059 -0.381 0.000 1.294 295 L HN 0.768 nan 8.230 nan 0.000 0.414 296 A N 3.474 126.004 122.820 -0.484 0.000 2.547 296 A HA 0.904 5.224 4.320 0.000 0.000 0.297 296 A C -2.937 174.266 177.584 -0.634 0.000 1.056 296 A CA -1.300 50.402 52.037 -0.558 0.000 0.688 296 A CB 1.880 20.836 19.000 -0.072 0.000 1.282 296 A HN 0.352 nan 8.150 nan 0.000 0.400 297 P HA 0.531 nan 4.420 nan 0.000 0.279 297 P C -0.943 176.181 177.300 -0.293 0.000 1.239 297 P CA 0.103 62.832 63.100 -0.619 0.000 0.789 297 P CB 0.432 31.760 31.700 -0.621 0.000 0.933 298 F N -1.172 118.595 119.950 -0.304 0.000 2.593 298 F HA 0.770 5.297 4.527 0.000 0.000 0.320 298 F C -0.518 175.210 175.800 -0.120 0.000 1.060 298 F CA -1.182 56.682 58.000 -0.227 0.000 0.940 298 F CB 1.408 40.209 39.000 -0.330 0.000 1.268 298 F HN 0.181 nan 8.300 nan 0.000 0.475 299 T N 1.410 116.048 114.554 0.141 0.000 2.792 299 T HA 0.381 4.731 4.350 0.000 0.000 0.280 299 T C -1.743 173.196 174.700 0.399 0.000 0.990 299 T CA -0.266 61.975 62.100 0.235 0.000 0.960 299 T CB 0.397 69.327 68.868 0.102 0.000 0.939 299 T HN 0.785 nan 8.240 nan 0.000 0.439 300 D N 3.778 124.491 120.400 0.522 0.000 2.411 300 D HA 0.194 4.834 4.640 0.000 0.000 0.239 300 D C 0.764 176.984 176.300 -0.133 0.000 1.307 300 D CA -0.358 53.764 54.000 0.203 0.000 0.930 300 D CB 1.534 42.460 40.800 0.210 0.000 1.395 300 D HN 0.586 nan 8.370 nan 0.000 0.536 301 E N 1.574 121.700 120.200 -0.122 0.000 2.070 301 E HA -0.221 4.129 4.350 0.000 0.000 0.197 301 E C 1.593 178.155 176.600 -0.064 0.000 1.004 301 E CA 1.832 58.120 56.400 -0.186 0.000 0.805 301 E CB 0.288 30.007 29.700 0.032 0.000 0.744 301 E HN 0.557 nan 8.360 nan 0.000 0.451 302 Q N -0.415 119.378 119.800 -0.012 0.000 2.084 302 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 302 Q C 2.312 178.311 176.000 -0.002 0.000 0.978 302 Q CA 1.319 57.127 55.803 0.007 0.000 0.844 302 Q CB -0.365 28.377 28.738 0.005 0.000 0.898 302 Q HN 0.280 nan 8.270 nan 0.000 0.426 303 L N 0.196 121.413 121.223 -0.010 0.000 2.012 303 L HA -0.213 4.127 4.340 0.000 0.000 0.210 303 L C 2.306 179.154 176.870 -0.036 0.000 1.073 303 L CA 1.792 56.618 54.840 -0.023 0.000 0.748 303 L CB -0.841 41.223 42.059 0.008 0.000 0.891 303 L HN 0.162 nan 8.230 nan 0.000 0.431 304 Y N -0.377 119.851 120.300 -0.119 0.000 2.097 304 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 304 Y C 2.460 178.433 175.900 0.122 0.000 1.152 304 Y CA 2.470 60.553 58.100 -0.028 0.000 1.136 304 Y CB -0.200 38.195 38.460 -0.108 0.000 0.975 304 Y HN 0.198 nan 8.280 nan 0.000 0.498 305 M N -0.258 119.491 119.600 0.249 0.000 2.175 305 M HA -0.203 4.277 4.480 0.000 0.000 0.264 305 M C 2.202 178.574 176.300 0.120 0.000 1.063 305 M CA 1.876 57.342 55.300 0.276 0.000 1.119 305 M CB -0.427 32.294 32.600 0.201 0.000 1.377 305 M HN 0.341 nan 8.290 nan 0.000 0.415 306 E N 0.386 120.573 120.200 -0.022 0.000 2.187 306 E HA -0.268 4.082 4.350 0.000 0.000 0.199 306 E C 1.979 178.410 176.600 -0.283 0.000 1.004 306 E CA 1.320 57.642 56.400 -0.130 0.000 0.813 306 E CB 0.171 29.777 29.700 -0.156 0.000 0.736 306 E HN 0.428 nan 8.360 nan 0.000 0.468 307 Q N -0.491 119.058 119.800 -0.418 0.000 2.084 307 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 307 Q C 1.981 177.670 176.000 -0.517 0.000 0.978 307 Q CA 1.309 56.711 55.803 -0.668 0.000 0.844 307 Q CB -0.438 27.683 28.738 -1.029 0.000 0.898 307 Q HN 0.401 nan 8.270 nan 0.000 0.426 308 F N 0.292 120.188 119.950 -0.090 0.000 2.293 308 F HA -0.044 4.483 4.527 0.000 0.000 0.297 308 F C 2.420 178.225 175.800 0.009 0.000 1.089 308 F CA 1.066 59.074 58.000 0.013 0.000 1.377 308 F CB -0.596 38.419 39.000 0.025 0.000 1.051 308 F HN -0.010 nan 8.300 nan 0.000 0.511 309 T N 0.126 114.739 114.554 0.098 0.000 2.777 309 T HA -0.149 4.201 4.350 0.000 0.000 0.266 309 T C 1.993 176.710 174.700 0.029 0.000 1.040 309 T CA 1.251 63.390 62.100 0.065 0.000 1.141 309 T CB -0.136 68.742 68.868 0.015 0.000 0.868 309 T HN 0.184 nan 8.240 nan 0.000 0.444 310 K N 1.195 121.528 120.400 -0.112 0.000 2.025 310 K HA 0.081 4.401 4.320 0.000 0.000 0.207 310 K C 2.656 179.338 176.600 0.137 0.000 1.049 310 K CA 1.198 57.390 56.287 -0.158 0.000 0.933 310 K CB -0.287 31.808 32.500 -0.674 0.000 0.714 310 K HN 0.260 nan 8.250 nan 0.000 0.438 311 A N 1.954 124.905 122.820 0.218 0.000 2.015 311 A HA -0.136 4.184 4.320 0.000 0.000 0.219 311 A C 1.603 179.480 177.584 0.489 0.000 1.163 311 A CA 1.322 53.665 52.037 0.509 0.000 0.646 311 A CB -0.359 18.873 19.000 0.387 0.000 0.806 311 A HN 0.230 nan 8.150 nan 0.000 0.448 312 N N -0.934 117.964 118.700 0.329 0.000 2.512 312 N HA -0.082 4.658 4.740 0.000 0.000 0.183 312 N C 1.107 176.759 175.510 0.237 0.000 1.073 312 N CA 0.615 53.841 53.050 0.295 0.000 0.911 312 N CB -0.617 38.006 38.487 0.226 0.000 0.964 312 N HN 0.557 nan 8.380 nan 0.000 0.447 313 F N 0.348 120.339 119.950 0.068 0.000 2.111 313 F HA -0.264 4.263 4.527 0.000 0.000 0.300 313 F C 1.388 177.052 175.800 -0.228 0.000 1.088 313 F CA 1.670 59.580 58.000 -0.150 0.000 1.243 313 F CB -0.520 38.263 39.000 -0.361 0.000 0.996 313 F HN 0.050 nan 8.300 nan 0.000 0.483 314 W N -2.042 119.194 121.300 -0.106 0.000 2.678 314 W HA -0.049 4.611 4.660 0.000 0.000 0.256 314 W C 0.813 177.283 176.519 -0.082 0.000 1.280 314 W CA 0.280 57.502 57.345 -0.205 0.000 1.345 314 W CB -0.836 28.644 29.460 0.033 0.000 1.118 314 W HN -0.030 nan 8.180 nan 0.000 0.629 315 Y N 3.479 123.813 120.300 0.057 0.000 2.830 315 Y HA 0.149 4.699 4.550 0.000 0.000 0.371 315 Y C 0.240 176.133 175.900 -0.012 0.000 1.246 315 Y CA -0.412 57.720 58.100 0.053 0.000 1.890 315 Y CB -1.092 37.425 38.460 0.094 0.000 1.995 315 Y HN 0.102 nan 8.280 nan 0.000 0.430 316 Q N 2.230 121.914 119.800 -0.193 0.000 2.345 316 Q HA 0.412 4.752 4.340 0.000 0.000 0.275 316 Q C -2.839 173.066 176.000 -0.159 0.000 1.063 316 Q CA -2.300 53.390 55.803 -0.188 0.000 0.819 316 Q CB 2.573 31.233 28.738 -0.129 0.000 1.356 316 Q HN 0.047 nan 8.270 nan 0.000 0.418 317 P HA -0.021 nan 4.420 nan 0.000 0.240 317 P C 0.167 177.448 177.300 -0.031 0.000 1.190 317 P CA 0.411 63.455 63.100 -0.095 0.000 0.781 317 P CB 0.498 32.138 31.700 -0.100 0.000 0.931 318 S N -0.596 115.097 115.700 -0.011 0.000 2.605 318 S HA 0.280 4.750 4.470 0.000 0.000 0.142 318 S C -1.049 173.574 174.600 0.038 0.000 1.452 318 S CA -0.687 57.521 58.200 0.013 0.000 1.240 318 S CB -1.121 62.067 63.200 -0.021 0.000 1.538 318 S HN -0.069 nan 8.310 nan 0.000 0.394 319 F N 5.034 124.948 119.950 -0.061 0.000 2.468 319 F HA 0.348 4.875 4.527 0.000 0.000 0.356 319 F C 1.122 176.997 175.800 0.126 0.000 1.167 319 F CA 0.419 58.412 58.000 -0.012 0.000 1.135 319 F CB -0.431 38.527 39.000 -0.069 0.000 1.197 319 F HN 0.696 nan 8.300 nan 0.000 0.569 320 H N 3.733 122.575 119.070 -0.381 0.000 2.820 320 H HA -0.207 4.349 4.556 0.000 0.000 0.295 320 H C 1.474 176.737 175.328 -0.107 0.000 1.187 320 H CA 0.919 56.787 56.048 -0.300 0.000 1.144 320 H CB -1.318 28.179 29.762 -0.442 0.000 1.354 320 H HN 1.132 nan 8.280 nan 0.000 0.395 321 G N -1.315 107.491 108.800 0.010 0.000 2.175 321 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 321 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 321 G C 0.208 175.148 174.900 0.067 0.000 0.982 321 G CA 0.196 45.314 45.100 0.030 0.000 0.641 321 G HN 0.440 nan 8.290 nan 0.000 0.527 322 V N 1.216 121.205 119.914 0.125 0.000 2.435 322 V HA 0.546 4.666 4.120 0.000 0.000 0.290 322 V C -0.129 176.037 176.094 0.120 0.000 1.030 322 V CA -0.882 61.504 62.300 0.142 0.000 0.881 322 V CB 1.872 33.825 31.823 0.216 0.000 0.983 322 V HN 0.275 nan 8.190 nan 0.000 0.445 323 D N 3.913 124.356 120.400 0.072 0.000 2.336 323 D HA 0.230 4.870 4.640 0.000 0.000 0.249 323 D C 0.615 176.951 176.300 0.061 0.000 1.213 323 D CA 0.121 54.143 54.000 0.036 0.000 0.870 323 D CB 1.132 41.938 40.800 0.010 0.000 1.076 323 D HN 0.478 nan 8.370 nan 0.000 0.483 324 L N 2.704 123.957 121.223 0.049 0.000 2.585 324 L HA -0.019 4.321 4.340 0.000 0.000 0.226 324 L C 2.192 179.166 176.870 0.175 0.000 1.113 324 L CA 0.084 55.005 54.840 0.134 0.000 0.876 324 L CB -0.058 42.021 42.059 0.033 0.000 1.072 324 L HN 0.348 nan 8.230 nan 0.000 0.468 325 S N 0.413 116.159 115.700 0.077 0.000 2.423 325 S HA -0.134 4.336 4.470 0.000 0.000 0.231 325 S C 2.125 176.837 174.600 0.186 0.000 1.014 325 S CA 0.769 59.048 58.200 0.132 0.000 0.965 325 S CB -0.247 62.892 63.200 -0.102 0.000 0.785 325 S HN 0.336 nan 8.310 nan 0.000 0.495 326 A N 1.458 124.342 122.820 0.105 0.000 2.131 326 A HA 0.168 4.488 4.320 0.000 0.000 0.220 326 A C 2.002 179.599 177.584 0.021 0.000 1.158 326 A CA 1.071 53.148 52.037 0.067 0.000 0.665 326 A CB -0.666 18.356 19.000 0.038 0.000 0.795 326 A HN 0.609 nan 8.150 nan 0.000 0.460 327 L N -1.482 119.739 121.223 -0.004 0.000 2.640 327 L HA 0.122 4.462 4.340 0.000 0.000 0.230 327 L C 2.361 179.106 176.870 -0.208 0.000 1.123 327 L CA -0.195 54.525 54.840 -0.200 0.000 0.900 327 L CB -0.260 41.500 42.059 -0.497 0.000 1.146 327 L HN 0.323 nan 8.230 nan 0.000 0.484 328 R N 1.366 121.900 120.500 0.056 0.000 2.083 328 R HA -0.128 4.212 4.340 0.000 0.000 0.237 328 R C 2.022 178.353 176.300 0.051 0.000 1.137 328 R CA 1.799 57.988 56.100 0.148 0.000 0.951 328 R CB -0.563 29.912 30.300 0.291 0.000 0.851 328 R HN 0.360 nan 8.270 nan 0.000 0.434 329 G N 0.116 108.930 108.800 0.023 0.000 2.440 329 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 329 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 329 G C 1.596 176.466 174.900 -0.049 0.000 1.154 329 G CA 1.188 46.289 45.100 0.001 0.000 0.767 329 G HN 0.509 nan 8.290 nan 0.000 0.552 330 A N 1.028 123.780 122.820 -0.113 0.000 1.933 330 A HA 0.296 4.616 4.320 0.000 0.000 0.218 330 A C 2.805 180.264 177.584 -0.207 0.000 1.175 330 A CA 2.216 54.155 52.037 -0.164 0.000 0.628 330 A CB -0.710 18.160 19.000 -0.217 0.000 0.814 330 A HN 0.798 nan 8.150 nan 0.000 0.444 331 A N -0.534 122.129 122.820 -0.260 0.000 1.930 331 A HA 0.046 4.366 4.320 0.000 0.000 0.217 331 A C 2.214 179.752 177.584 -0.075 0.000 1.175 331 A CA 1.623 53.516 52.037 -0.241 0.000 0.627 331 A CB -0.904 18.017 19.000 -0.132 0.000 0.815 331 A HN 0.355 nan 8.150 nan 0.000 0.443 332 V N 0.892 120.837 119.914 0.051 0.000 2.255 332 V HA -0.306 3.814 4.120 0.000 0.000 0.247 332 V C 2.245 178.413 176.094 0.124 0.000 1.051 332 V CA 2.434 64.799 62.300 0.108 0.000 1.018 332 V CB -0.891 30.963 31.823 0.052 0.000 0.641 332 V HN 0.516 nan 8.190 nan 0.000 0.445 333 D N -0.461 119.946 120.400 0.012 0.000 2.133 333 D HA -0.227 4.413 4.640 0.000 0.000 0.195 333 D C 2.164 178.481 176.300 0.028 0.000 0.997 333 D CA 1.754 55.763 54.000 0.016 0.000 0.840 333 D CB -0.247 40.534 40.800 -0.031 0.000 0.947 333 D HN 0.651 nan 8.370 nan 0.000 0.452 334 E N -0.526 119.619 120.200 -0.091 0.000 2.051 334 E HA -0.209 4.141 4.350 0.000 0.000 0.192 334 E C 1.989 178.497 176.600 -0.153 0.000 0.991 334 E CA 0.890 57.185 56.400 -0.174 0.000 0.799 334 E CB -0.085 29.418 29.700 -0.330 0.000 0.748 334 E HN 0.296 nan 8.360 nan 0.000 0.449 335 Y N -0.672 119.609 120.300 -0.033 0.000 2.242 335 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 335 Y C 2.001 177.797 175.900 -0.173 0.000 1.137 335 Y CA 0.996 59.003 58.100 -0.155 0.000 1.181 335 Y CB -0.467 37.826 38.460 -0.278 0.000 0.989 335 Y HN 0.116 nan 8.280 nan 0.000 0.527 336 F N -0.314 119.637 119.950 0.002 0.000 2.407 336 F HA -0.073 4.454 4.527 0.000 0.000 0.299 336 F C 2.089 177.913 175.800 0.040 0.000 1.097 336 F CA 1.032 59.033 58.000 0.001 0.000 1.422 336 F CB -0.229 38.761 39.000 -0.016 0.000 1.067 336 F HN -0.120 nan 8.300 nan 0.000 0.539 337 R N -0.029 120.580 120.500 0.180 0.000 2.316 337 R HA -0.011 4.329 4.340 0.000 0.000 0.202 337 R C 0.159 176.517 176.300 0.098 0.000 1.029 337 R CA 0.357 56.532 56.100 0.124 0.000 1.018 337 R CB -0.175 30.171 30.300 0.077 0.000 0.888 337 R HN 0.339 nan 8.270 nan 0.000 0.471 338 Q N 1.097 120.948 119.800 0.086 0.000 2.331 338 Q HA 0.249 4.589 4.340 0.000 0.000 0.257 338 Q C -2.403 173.653 176.000 0.094 0.000 0.957 338 Q CA -2.317 53.544 55.803 0.097 0.000 0.923 338 Q CB 1.514 30.329 28.738 0.128 0.000 1.212 338 Q HN -0.084 nan 8.270 nan 0.000 0.443 339 P HA -0.045 nan 4.420 nan 0.000 0.267 339 P C -0.841 176.506 177.300 0.078 0.000 1.200 339 P CA -0.047 63.096 63.100 0.071 0.000 0.772 339 P CB 0.589 32.309 31.700 0.033 0.000 0.855 340 V N 4.149 124.103 119.914 0.067 0.000 2.333 340 V HA 0.151 4.271 4.120 0.000 0.000 0.274 340 V C 0.209 176.285 176.094 -0.031 0.000 1.028 340 V CA -0.509 61.824 62.300 0.056 0.000 0.851 340 V CB 1.415 33.272 31.823 0.057 0.000 1.000 340 V HN 0.222 nan 8.190 nan 0.000 0.456 341 V N 4.898 124.729 119.914 -0.138 0.000 2.364 341 V HA 0.637 4.757 4.120 0.000 0.000 0.272 341 V C -0.230 175.622 176.094 -0.404 0.000 1.036 341 V CA 0.120 62.272 62.300 -0.247 0.000 0.880 341 V CB 1.243 32.858 31.823 -0.346 0.000 0.991 341 V HN 1.000 nan 8.190 nan 0.000 0.460 342 D N 1.870 122.133 120.400 -0.229 0.000 2.798 342 D HA 0.239 4.879 4.640 0.000 0.000 0.265 342 D C -0.711 175.619 176.300 0.050 0.000 1.223 342 D CA -0.303 53.592 54.000 -0.174 0.000 0.743 342 D CB 2.325 43.066 40.800 -0.098 0.000 1.276 342 D HN 0.500 nan 8.370 nan 0.000 0.421 343 T N -0.176 114.450 114.554 0.120 0.000 2.910 343 T HA 0.890 5.240 4.350 0.000 0.000 0.279 343 T C -0.925 173.783 174.700 0.013 0.000 0.989 343 T CA -0.290 61.781 62.100 -0.048 0.000 0.968 343 T CB 0.372 69.204 68.868 -0.060 0.000 1.135 343 T HN 0.326 nan 8.240 nan 0.000 0.562 344 F N -0.771 119.159 119.950 -0.033 0.000 2.741 344 F HA 0.485 5.012 4.527 0.000 0.000 0.311 344 F C -1.021 174.737 175.800 -0.070 0.000 1.149 344 F CA -1.472 56.490 58.000 -0.063 0.000 0.930 344 F CB 0.452 39.383 39.000 -0.116 0.000 1.312 344 F HN 0.382 nan 8.300 nan 0.000 0.450 345 D N 2.496 123.028 120.400 0.221 0.000 2.390 345 D HA 0.142 4.782 4.640 0.000 0.000 0.249 345 D C 1.524 177.957 176.300 0.221 0.000 1.144 345 D CA 0.075 54.150 54.000 0.124 0.000 0.880 345 D CB 1.187 42.033 40.800 0.077 0.000 1.182 345 D HN 0.775 nan 8.370 nan 0.000 0.451 346 I N 1.491 122.123 120.570 0.103 0.000 2.850 346 I HA -0.159 4.011 4.170 0.000 0.000 0.266 346 I C 1.750 177.923 176.117 0.094 0.000 1.257 346 I CA 0.607 61.972 61.300 0.109 0.000 1.465 346 I CB -0.082 37.906 38.000 -0.020 0.000 1.091 346 I HN 0.170 nan 8.210 nan 0.000 0.467 347 R N 1.519 122.055 120.500 0.061 0.000 2.236 347 R HA 0.086 4.426 4.340 0.000 0.000 0.208 347 R C 2.343 178.644 176.300 0.002 0.000 1.036 347 R CA 1.333 57.442 56.100 0.015 0.000 1.001 347 R CB -0.380 29.912 30.300 -0.013 0.000 0.896 347 R HN 0.661 nan 8.270 nan 0.000 0.464 348 I N -1.388 119.204 120.570 0.037 0.000 2.916 348 I HA -0.041 4.129 4.170 0.000 0.000 0.267 348 I C 0.193 176.335 176.117 0.042 0.000 1.263 348 I CA 0.721 62.036 61.300 0.026 0.000 1.471 348 I CB -0.074 37.921 38.000 -0.008 0.000 1.089 348 I HN -0.089 nan 8.210 nan 0.000 0.468 349 L N 1.577 122.836 121.223 0.060 0.000 2.360 349 L HA 0.243 4.583 4.340 0.000 0.000 0.276 349 L C 0.808 177.746 176.870 0.113 0.000 1.121 349 L CA 0.005 54.892 54.840 0.079 0.000 0.845 349 L CB 1.354 43.492 42.059 0.132 0.000 1.143 349 L HN 0.281 nan 8.230 nan 0.000 0.452 350 M N 3.019 122.647 119.600 0.047 0.000 2.371 350 M HA 0.325 4.805 4.480 0.000 0.000 0.246 350 M C 0.174 176.486 176.300 0.020 0.000 1.103 350 M CA 0.180 55.542 55.300 0.104 0.000 1.010 350 M CB 0.597 33.205 32.600 0.013 0.000 1.457 350 M HN 0.684 nan 8.290 nan 0.000 0.486 351 A N 0.315 123.115 122.820 -0.034 0.000 2.610 351 A HA 0.521 4.841 4.320 0.000 0.000 0.291 351 A C -1.143 176.471 177.584 0.051 0.000 1.086 351 A CA -0.931 51.102 52.037 -0.008 0.000 0.677 351 A CB 1.069 20.065 19.000 -0.007 0.000 1.278 351 A HN 0.158 nan 8.150 nan 0.000 0.414 352 K N 0.983 121.460 120.400 0.128 0.000 2.485 352 K HA 0.294 4.614 4.320 0.000 0.000 0.277 352 K C 0.711 177.464 176.600 0.255 0.000 0.990 352 K CA 0.595 56.987 56.287 0.175 0.000 0.994 352 K CB 0.305 32.902 32.500 0.163 0.000 0.906 352 K HN 0.978 nan 8.250 nan 0.000 0.488 353 S N 2.048 117.904 115.700 0.261 0.000 2.579 353 S HA 0.145 4.615 4.470 0.000 0.000 0.275 353 S C 0.023 174.802 174.600 0.298 0.000 1.345 353 S CA -1.029 57.334 58.200 0.272 0.000 1.031 353 S CB 1.271 64.603 63.200 0.220 0.000 0.892 353 S HN 0.342 nan 8.310 nan 0.000 0.529 354 V N 2.266 122.350 119.914 0.284 0.000 2.532 354 V HA 0.499 4.619 4.120 0.000 0.000 0.295 354 V C 0.205 176.280 176.094 -0.032 0.000 1.041 354 V CA -0.677 61.672 62.300 0.082 0.000 0.926 354 V CB 1.615 33.401 31.823 -0.063 0.000 0.992 354 V HN 0.971 nan 8.190 nan 0.000 0.457 355 K N 3.394 123.738 120.400 -0.092 0.000 2.292 355 K HA 0.467 4.787 4.320 0.000 0.000 0.257 355 K C -1.826 174.733 176.600 -0.068 0.000 0.940 355 K CA -0.652 55.473 56.287 -0.269 0.000 0.811 355 K CB 1.458 33.780 32.500 -0.296 0.000 1.120 355 K HN 0.661 nan 8.250 nan 0.000 0.428 356 Y N 2.228 122.436 120.300 -0.154 0.000 2.328 356 Y HA 0.322 4.872 4.550 0.000 0.000 0.336 356 Y C -1.086 174.793 175.900 -0.035 0.000 0.960 356 Y CA -0.372 57.701 58.100 -0.045 0.000 1.134 356 Y CB 1.809 40.291 38.460 0.037 0.000 1.166 356 Y HN 0.474 nan 8.280 nan 0.000 0.464 357 T N 6.377 120.613 114.554 -0.529 0.000 2.771 357 T HA 0.470 4.820 4.350 0.000 0.000 0.281 357 T C -0.948 173.479 174.700 -0.455 0.000 0.982 357 T CA -0.534 61.348 62.100 -0.364 0.000 0.978 357 T CB 0.894 69.608 68.868 -0.257 0.000 0.930 357 T HN 0.406 nan 8.240 nan 0.000 0.447 358 V N 4.730 124.467 119.914 -0.296 0.000 2.398 358 V HA 0.395 4.515 4.120 0.000 0.000 0.286 358 V C 0.305 176.050 176.094 -0.582 0.000 1.026 358 V CA -1.055 61.063 62.300 -0.303 0.000 0.868 358 V CB 1.389 33.168 31.823 -0.073 0.000 0.982 358 V HN 0.753 nan 8.190 nan 0.000 0.443 359 N N 3.783 122.248 118.700 -0.392 0.000 2.462 359 N HA 0.267 5.007 4.740 0.000 0.000 0.242 359 N C 0.370 175.736 175.510 -0.240 0.000 1.010 359 N CA -0.364 52.470 53.050 -0.359 0.000 0.939 359 N CB 0.942 39.314 38.487 -0.191 0.000 1.127 359 N HN 0.446 nan 8.380 nan 0.000 0.509 360 F N 2.477 122.422 119.950 -0.009 0.000 2.407 360 F HA 0.049 4.576 4.527 0.000 0.000 0.299 360 F C 1.983 177.738 175.800 -0.074 0.000 1.097 360 F CA 0.264 58.250 58.000 -0.024 0.000 1.422 360 F CB -0.200 38.817 39.000 0.029 0.000 1.067 360 F HN 0.438 nan 8.300 nan 0.000 0.539 361 L N -0.383 120.885 121.223 0.076 0.000 2.141 361 L HA -0.156 4.184 4.340 0.000 0.000 0.209 361 L C 2.029 178.898 176.870 -0.001 0.000 1.094 361 L CA 1.493 56.348 54.840 0.024 0.000 0.763 361 L CB -0.386 41.681 42.059 0.014 0.000 0.908 361 L HN 0.178 nan 8.230 nan 0.000 0.437 362 E N -0.236 119.958 120.200 -0.011 0.000 2.251 362 E HA 0.151 4.501 4.350 0.000 0.000 0.194 362 E C 0.842 177.437 176.600 -0.009 0.000 0.964 362 E CA 0.114 56.502 56.400 -0.020 0.000 0.868 362 E CB 0.247 29.924 29.700 -0.037 0.000 0.828 362 E HN 0.352 nan 8.360 nan 0.000 0.481 363 A N 1.844 124.671 122.820 0.012 0.000 2.386 363 A HA 0.199 4.519 4.320 0.000 0.000 0.248 363 A C -0.038 177.564 177.584 0.031 0.000 1.082 363 A CA 0.079 52.136 52.037 0.033 0.000 0.789 363 A CB 0.379 19.430 19.000 0.086 0.000 1.025 363 A HN -0.038 nan 8.150 nan 0.000 0.490 364 K N 0.414 120.824 120.400 0.016 0.000 2.166 364 K HA 0.261 4.581 4.320 0.000 0.000 0.245 364 K C 0.533 177.127 176.600 -0.010 0.000 0.967 364 K CA -0.670 55.614 56.287 -0.005 0.000 0.863 364 K CB 1.615 34.100 32.500 -0.024 0.000 1.107 364 K HN 0.808 nan 8.250 nan 0.000 0.436 365 E N 0.979 121.172 120.200 -0.012 0.000 2.086 365 E HA -0.224 4.126 4.350 0.000 0.000 0.200 365 E C 1.819 178.260 176.600 -0.265 0.000 1.012 365 E CA 1.757 58.141 56.400 -0.025 0.000 0.812 365 E CB -0.173 29.557 29.700 0.050 0.000 0.743 365 E HN 0.912 nan 8.360 nan 0.000 0.453 366 G N 1.067 109.669 108.800 -0.330 0.000 2.501 366 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 366 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 366 G C 0.976 175.633 174.900 -0.405 0.000 1.114 366 G CA 0.771 45.509 45.100 -0.602 0.000 0.757 366 G HN 0.165 nan 8.290 nan 0.000 0.559 367 D N 0.326 120.618 120.400 -0.181 0.000 2.264 367 D HA -0.021 4.619 4.640 0.000 0.000 0.208 367 D C 2.247 178.538 176.300 -0.016 0.000 0.966 367 D CA 0.467 54.438 54.000 -0.049 0.000 0.864 367 D CB 0.065 40.877 40.800 0.020 0.000 0.933 367 D HN 0.359 nan 8.370 nan 0.000 0.499 368 L N -0.547 120.648 121.223 -0.047 0.000 2.607 368 L HA 0.128 4.469 4.340 0.000 0.000 0.228 368 L C 1.626 178.613 176.870 0.194 0.000 1.123 368 L CA 0.071 54.962 54.840 0.084 0.000 0.890 368 L CB -0.166 42.021 42.059 0.213 0.000 1.103 368 L HN 0.077 nan 8.230 nan 0.000 0.468 369 H N -0.071 119.046 119.070 0.079 0.000 2.462 369 H HA 0.076 4.632 4.556 0.000 0.000 0.292 369 H C 1.032 176.388 175.328 0.047 0.000 1.049 369 H CA 0.281 56.349 56.048 0.033 0.000 1.334 369 H CB 0.512 30.277 29.762 0.006 0.000 1.404 369 H HN 0.082 nan 8.280 nan 0.000 0.544 370 R N 1.121 121.709 120.500 0.147 0.000 2.569 370 R HA 0.285 4.625 4.340 0.000 0.000 0.293 370 R C -1.980 174.301 176.300 -0.031 0.000 1.186 370 R CA -0.435 55.705 56.100 0.067 0.000 0.956 370 R CB 0.764 31.097 30.300 0.055 0.000 1.196 370 R HN 0.052 nan 8.270 nan 0.000 0.444 371 I N 3.301 123.789 120.570 -0.136 0.000 2.359 371 I HA 0.250 4.420 4.170 0.000 0.000 0.284 371 I C -0.068 175.868 176.117 -0.303 0.000 1.018 371 I CA -0.328 60.768 61.300 -0.341 0.000 1.173 371 I CB 1.714 39.290 38.000 -0.707 0.000 1.326 371 I HN 0.451 nan 8.210 nan 0.000 0.462 372 E N 7.648 127.707 120.200 -0.235 0.000 2.109 372 E HA 0.457 4.807 4.350 0.000 0.000 0.278 372 E C -0.924 175.573 176.600 -0.172 0.000 0.954 372 E CA -0.547 55.767 56.400 -0.145 0.000 0.779 372 E CB 1.020 30.685 29.700 -0.060 0.000 1.093 372 E HN 0.540 nan 8.360 nan 0.000 0.401 373 I N 7.705 128.201 120.570 -0.124 0.000 2.460 373 I HA 0.269 4.439 4.170 0.000 0.000 0.277 373 I C -2.163 173.977 176.117 0.038 0.000 1.057 373 I CA -2.172 59.113 61.300 -0.025 0.000 1.179 373 I CB 1.050 39.051 38.000 0.002 0.000 1.329 373 I HN 0.285 nan 8.210 nan 0.000 0.478 374 P HA 0.226 nan 4.420 nan 0.000 0.271 374 P C -0.988 176.234 177.300 -0.131 0.000 1.218 374 P CA 0.156 63.154 63.100 -0.170 0.000 0.780 374 P CB 0.635 32.256 31.700 -0.131 0.000 0.901 375 F N -1.394 118.436 119.950 -0.200 0.000 2.613 375 F HA 0.718 5.245 4.527 0.000 0.000 0.310 375 F C -0.716 174.808 175.800 -0.461 0.000 1.085 375 F CA -1.418 56.319 58.000 -0.438 0.000 0.945 375 F CB 2.049 40.640 39.000 -0.682 0.000 1.298 375 F HN 0.095 nan 8.300 nan 0.000 0.455 376 K N 2.911 123.091 120.400 -0.365 0.000 2.664 376 K HA 0.463 4.783 4.320 0.000 0.000 0.234 376 K C -2.085 174.197 176.600 -0.529 0.000 0.980 376 K CA -0.430 55.649 56.287 -0.347 0.000 0.996 376 K CB 0.769 33.104 32.500 -0.274 0.000 1.190 376 K HN 0.584 nan 8.250 nan 0.000 0.479 377 F N 3.067 122.951 119.950 -0.109 0.000 2.404 377 F HA 0.265 4.792 4.527 0.000 0.000 0.345 377 F C 0.814 176.437 175.800 -0.294 0.000 1.110 377 F CA -0.481 57.414 58.000 -0.175 0.000 1.130 377 F CB 0.712 39.664 39.000 -0.080 0.000 1.129 377 F HN 0.298 nan 8.300 nan 0.000 0.500 378 H N 4.729 123.913 119.070 0.190 0.000 2.597 378 H HA 0.246 4.802 4.556 0.000 0.000 0.303 378 H C -0.058 175.305 175.328 0.059 0.000 1.057 378 H CA -0.732 55.369 56.048 0.089 0.000 1.261 378 H CB 0.926 30.716 29.762 0.047 0.000 1.397 378 H HN 0.351 nan 8.280 nan 0.000 0.461 379 M N 4.297 123.962 119.600 0.108 0.000 2.307 379 M HA -0.027 4.453 4.480 0.000 0.000 0.346 379 M C 1.408 177.684 176.300 -0.041 0.000 1.552 379 M CA 0.063 55.373 55.300 0.016 0.000 1.116 379 M CB 0.178 32.761 32.600 -0.029 0.000 1.889 379 M HN 0.594 nan 8.290 nan 0.000 0.460 380 L N 3.109 124.260 121.223 -0.121 0.000 2.291 380 L HA -0.081 4.259 4.340 0.000 0.000 0.214 380 L C 0.150 176.693 176.870 -0.546 0.000 1.120 380 L CA 0.937 55.572 54.840 -0.342 0.000 0.799 380 L CB -0.093 41.681 42.059 -0.475 0.000 0.925 380 L HN 0.711 nan 8.230 nan 0.000 0.446 381 H N -2.892 116.177 119.070 -0.003 0.000 2.961 381 H HA 0.335 4.891 4.556 0.000 0.000 0.371 381 H C -0.544 174.767 175.328 -0.028 0.000 1.190 381 H CA -0.841 55.204 56.048 -0.004 0.000 1.138 381 H CB 1.403 31.166 29.762 0.002 0.000 1.816 381 H HN -0.209 nan 8.280 nan 0.000 0.551 382 S N 0.999 116.771 115.700 0.121 0.000 2.499 382 S HA 0.715 5.185 4.470 0.000 0.000 0.279 382 S C 0.350 175.011 174.600 0.101 0.000 1.219 382 S CA -0.162 58.070 58.200 0.054 0.000 1.062 382 S CB 1.284 64.555 63.200 0.117 0.000 0.978 382 S HN 0.932 nan 8.310 nan 0.000 0.489 383 G N 1.280 110.117 108.800 0.060 0.000 2.341 383 G HA2 0.385 4.345 3.960 0.000 0.000 0.299 383 G HA3 0.385 4.345 3.960 0.000 0.000 0.299 383 G C -1.944 172.998 174.900 0.069 0.000 1.274 383 G CA -1.047 44.122 45.100 0.116 0.000 0.853 383 G HN 0.599 nan 8.290 nan 0.000 0.493 384 L N 1.080 122.298 121.223 -0.007 0.000 2.265 384 L HA 0.479 4.819 4.340 0.000 0.000 0.288 384 L C 0.073 176.675 176.870 -0.446 0.000 1.058 384 L CA -0.950 53.772 54.840 -0.196 0.000 0.809 384 L CB 1.470 43.356 42.059 -0.288 0.000 1.179 384 L HN 0.216 nan 8.230 nan 0.000 0.429 385 V N 3.336 123.039 119.914 -0.352 0.000 2.427 385 V HA 0.039 4.159 4.120 0.000 0.000 0.268 385 V C 0.641 176.459 176.094 -0.459 0.000 1.046 385 V CA -0.104 61.982 62.300 -0.355 0.000 0.970 385 V CB 0.612 32.362 31.823 -0.122 0.000 1.001 385 V HN 0.707 nan 8.190 nan 0.000 0.476 386 H N 2.726 121.533 119.070 -0.438 0.000 2.562 386 H HA 0.486 5.042 4.556 0.000 0.000 0.267 386 H C 1.119 175.979 175.328 -0.780 0.000 0.959 386 H CA 0.735 56.546 56.048 -0.395 0.000 1.204 386 H CB 0.866 30.521 29.762 -0.178 0.000 1.430 386 H HN 0.848 nan 8.280 nan 0.000 0.545 387 G N -0.639 107.241 108.800 -1.535 0.000 2.356 387 G HA2 0.299 4.259 3.960 0.000 0.000 0.281 387 G HA3 0.299 4.259 3.960 0.000 0.000 0.281 387 G C -1.895 172.229 174.900 -1.293 0.000 1.246 387 G CA -0.955 43.097 45.100 -1.747 0.000 0.889 387 G HN 0.009 nan 8.290 nan 0.000 0.486 388 L N 0.632 121.582 121.223 -0.455 0.000 2.346 388 L HA 0.758 5.098 4.340 0.000 0.000 0.276 388 L C 0.400 177.405 176.870 0.225 0.000 1.006 388 L CA -0.982 53.746 54.840 -0.186 0.000 0.817 388 L CB 1.881 43.786 42.059 -0.256 0.000 1.272 388 L HN 0.845 nan 8.230 nan 0.000 0.421 389 A N 2.727 125.585 122.820 0.064 0.000 2.312 389 A HA 0.866 5.186 4.320 0.000 0.000 0.328 389 A C -1.244 176.303 177.584 -0.061 0.000 1.158 389 A CA -0.265 51.870 52.037 0.163 0.000 0.821 389 A CB 0.725 19.807 19.000 0.136 0.000 1.170 389 A HN 0.490 nan 8.150 nan 0.000 0.490 390 F N 0.623 120.767 119.950 0.324 0.000 2.529 390 F HA 0.665 5.192 4.527 0.000 0.000 0.320 390 F C -0.246 175.829 175.800 0.457 0.000 1.118 390 F CA -0.221 57.916 58.000 0.229 0.000 0.915 390 F CB 1.708 40.831 39.000 0.204 0.000 1.161 390 F HN 0.889 nan 8.300 nan 0.000 0.445 391 W N 3.089 124.623 121.300 0.390 0.000 3.003 391 W HA 0.833 5.493 4.660 0.000 0.000 0.362 391 W C -2.245 174.492 176.519 0.363 0.000 1.213 391 W CA -2.026 55.488 57.345 0.282 0.000 1.157 391 W CB 0.947 30.460 29.460 0.089 0.000 1.493 391 W HN 0.451 nan 8.180 nan 0.000 0.589 392 F N -0.207 119.965 119.950 0.371 0.000 2.645 392 F HA 0.757 5.284 4.527 0.000 0.000 0.310 392 F C -1.403 174.548 175.800 0.252 0.000 1.102 392 F CA -1.189 56.938 58.000 0.211 0.000 0.952 392 F CB 1.743 40.740 39.000 -0.005 0.000 1.326 392 F HN 0.260 nan 8.300 nan 0.000 0.456 393 D N 1.616 122.263 120.400 0.411 0.000 2.575 393 D HA 0.580 5.220 4.640 0.000 0.000 0.236 393 D C -0.985 175.547 176.300 0.387 0.000 1.075 393 D CA -0.361 53.860 54.000 0.368 0.000 0.860 393 D CB 2.634 43.732 40.800 0.497 0.000 1.475 393 D HN 0.716 nan 8.370 nan 0.000 0.474 394 V N -2.064 117.992 119.914 0.236 0.000 2.769 394 V HA 0.964 5.084 4.120 0.000 0.000 0.312 394 V C -0.621 175.197 176.094 -0.460 0.000 1.061 394 V CA -0.940 61.314 62.300 -0.078 0.000 0.931 394 V CB 1.581 33.315 31.823 -0.149 0.000 1.010 394 V HN 0.675 nan 8.190 nan 0.000 0.433 395 A N 3.413 125.699 122.820 -0.890 0.000 2.330 395 A HA 0.884 5.204 4.320 0.000 0.000 0.327 395 A C -1.015 175.924 177.584 -1.074 0.000 1.155 395 A CA -0.487 50.768 52.037 -1.304 0.000 0.803 395 A CB 0.844 18.786 19.000 -1.763 0.000 1.208 395 A HN 0.834 nan 8.150 nan 0.000 0.477 396 F N 2.569 122.083 119.950 -0.726 0.000 2.313 396 F HA 0.378 4.905 4.527 0.000 0.000 0.369 396 F C 0.142 175.537 175.800 -0.675 0.000 1.109 396 F CA -0.270 57.164 58.000 -0.943 0.000 1.132 396 F CB 0.863 39.072 39.000 -1.318 0.000 1.291 396 F HN 0.337 nan 8.300 nan 0.000 0.496 397 I N 3.691 124.093 120.570 -0.281 0.000 2.256 397 I HA 0.305 4.475 4.170 0.000 0.000 0.294 397 I C 0.910 177.152 176.117 0.207 0.000 1.127 397 I CA -0.077 61.187 61.300 -0.060 0.000 1.247 397 I CB -0.092 37.868 38.000 -0.066 0.000 1.460 397 I HN 0.667 nan 8.210 nan 0.000 0.511 398 G N 2.837 111.795 108.800 0.263 0.000 2.531 398 G HA2 0.270 4.230 3.960 0.000 0.000 0.313 398 G HA3 0.270 4.230 3.960 0.000 0.000 0.313 398 G C 0.635 175.631 174.900 0.160 0.000 1.238 398 G CA -0.424 44.903 45.100 0.377 0.000 0.994 398 G HN 0.458 nan 8.290 nan 0.000 0.493 399 S N -0.740 115.018 115.700 0.098 0.000 2.402 399 S HA -0.060 4.410 4.470 0.000 0.000 0.229 399 S C 2.122 176.738 174.600 0.026 0.000 1.021 399 S CA 0.803 59.025 58.200 0.036 0.000 0.974 399 S CB -0.174 63.023 63.200 -0.005 0.000 0.800 399 S HN 0.438 nan 8.310 nan 0.000 0.484 400 I N 0.562 121.148 120.570 0.027 0.000 2.927 400 I HA 0.191 4.361 4.170 0.000 0.000 0.268 400 I C 0.710 176.850 176.117 0.038 0.000 1.153 400 I CA 0.428 61.732 61.300 0.008 0.000 1.459 400 I CB 0.226 38.193 38.000 -0.054 0.000 1.149 400 I HN 0.323 nan 8.210 nan 0.000 0.443 401 M N -2.216 117.422 119.600 0.064 0.000 2.833 401 M HA 0.396 4.876 4.480 0.000 0.000 0.270 401 M C -1.304 175.032 176.300 0.059 0.000 1.209 401 M CA -0.737 54.601 55.300 0.063 0.000 0.826 401 M CB 1.842 34.478 32.600 0.060 0.000 1.657 401 M HN -0.420 nan 8.290 nan 0.000 0.492 402 T N 1.804 116.383 114.554 0.042 0.000 2.767 402 T HA 0.631 4.981 4.350 0.000 0.000 0.284 402 T C -0.674 174.023 174.700 -0.006 0.000 0.973 402 T CA -0.468 61.614 62.100 -0.031 0.000 0.996 402 T CB 1.224 70.070 68.868 -0.036 0.000 0.927 402 T HN 0.444 nan 8.240 nan 0.000 0.456 403 V N 3.860 123.731 119.914 -0.072 0.000 2.459 403 V HA 0.482 4.602 4.120 0.000 0.000 0.295 403 V C -0.872 175.214 176.094 -0.012 0.000 1.029 403 V CA -1.074 61.245 62.300 0.031 0.000 0.874 403 V CB 1.468 33.289 31.823 -0.003 0.000 0.985 403 V HN 0.849 nan 8.190 nan 0.000 0.438 404 W N 4.516 125.869 121.300 0.088 0.000 2.520 404 W HA 0.679 5.339 4.660 0.000 0.000 0.323 404 W C -0.470 176.111 176.519 0.105 0.000 1.062 404 W CA -0.578 56.808 57.345 0.069 0.000 1.215 404 W CB 1.595 31.073 29.460 0.031 0.000 1.340 404 W HN 0.363 nan 8.180 nan 0.000 0.516 405 L N 3.803 125.230 121.223 0.340 0.000 2.280 405 L HA 0.586 4.926 4.340 0.000 0.000 0.287 405 L C -0.230 176.769 176.870 0.215 0.000 1.023 405 L CA -0.205 54.802 54.840 0.277 0.000 0.819 405 L CB 1.037 43.290 42.059 0.323 0.000 1.212 405 L HN 0.258 nan 8.230 nan 0.000 0.420 406 S N 1.989 117.771 115.700 0.136 0.000 2.482 406 S HA 0.578 5.048 4.470 0.000 0.000 0.303 406 S C 0.581 175.126 174.600 -0.091 0.000 1.091 406 S CA 0.060 58.279 58.200 0.032 0.000 1.057 406 S CB 1.129 64.337 63.200 0.013 0.000 1.031 406 S HN 0.793 nan 8.310 nan 0.000 0.485 407 T N 1.645 116.058 114.554 -0.234 0.000 3.214 407 T HA 0.553 4.903 4.350 0.000 0.000 0.264 407 T C 0.527 175.077 174.700 -0.249 0.000 1.012 407 T CA -0.103 61.838 62.100 -0.265 0.000 0.901 407 T CB -0.085 68.485 68.868 -0.496 0.000 1.070 407 T HN 0.728 nan 8.240 nan 0.000 0.561 408 A N 3.122 125.742 122.820 -0.332 0.000 2.445 408 A HA 0.513 4.833 4.320 0.000 0.000 0.242 408 A C -0.818 176.331 177.584 -0.726 0.000 1.075 408 A CA -1.464 50.074 52.037 -0.832 0.000 0.777 408 A CB 0.340 18.897 19.000 -0.738 0.000 1.013 408 A HN 0.265 nan 8.150 nan 0.000 0.493 409 P HA -0.080 nan 4.420 nan 0.000 0.234 409 P C 1.024 178.030 177.300 -0.490 0.000 1.167 409 P CA 1.593 64.250 63.100 -0.738 0.000 0.763 409 P CB -0.256 30.869 31.700 -0.959 0.000 0.835 410 T N -4.790 109.488 114.554 -0.459 0.000 3.107 410 T HA 0.118 4.468 4.350 0.000 0.000 0.249 410 T C 0.664 175.228 174.700 -0.227 0.000 1.096 410 T CA 0.044 61.970 62.100 -0.291 0.000 1.012 410 T CB -0.037 68.676 68.868 -0.258 0.000 0.977 410 T HN -0.038 nan 8.240 nan 0.000 0.527 411 E N 1.962 122.010 120.200 -0.252 0.000 2.232 411 E HA 0.476 4.826 4.350 0.000 0.000 0.264 411 E C -2.679 173.832 176.600 -0.147 0.000 0.973 411 E CA -2.638 53.660 56.400 -0.170 0.000 0.849 411 E CB 0.732 30.341 29.700 -0.152 0.000 1.198 411 E HN 0.107 nan 8.360 nan 0.000 0.407 412 P HA -0.043 nan 4.420 nan 0.000 0.265 412 P C -0.233 177.008 177.300 -0.099 0.000 1.187 412 P CA -0.214 62.843 63.100 -0.073 0.000 0.766 412 P CB 0.281 31.968 31.700 -0.021 0.000 0.820 413 L N 3.372 124.519 121.223 -0.127 0.000 2.426 413 L HA 0.304 4.644 4.340 0.000 0.000 0.271 413 L C 0.654 177.407 176.870 -0.195 0.000 1.169 413 L CA 0.885 55.599 54.840 -0.209 0.000 0.836 413 L CB 0.104 42.010 42.059 -0.255 0.000 1.112 413 L HN 0.593 nan 8.230 nan 0.000 0.465 414 T N 0.094 114.501 114.554 -0.246 0.000 2.910 414 T HA 0.320 4.670 4.350 0.000 0.000 0.287 414 T C 1.062 175.530 174.700 -0.386 0.000 1.050 414 T CA 0.070 62.084 62.100 -0.143 0.000 1.011 414 T CB 0.803 69.744 68.868 0.122 0.000 1.195 414 T HN 0.727 nan 8.240 nan 0.000 0.540 415 H N -0.922 117.938 119.070 -0.349 0.000 2.559 415 H HA 0.009 4.565 4.556 0.000 0.000 0.273 415 H C 0.692 175.996 175.328 -0.040 0.000 1.000 415 H CA 0.357 56.218 56.048 -0.312 0.000 1.195 415 H CB -0.135 29.445 29.762 -0.303 0.000 1.368 415 H HN 0.630 nan 8.280 nan 0.000 0.592 416 W N 0.827 121.951 121.300 -0.293 0.000 3.003 416 W HA 0.050 4.710 4.660 0.000 0.000 0.257 416 W C 0.270 177.013 176.519 0.373 0.000 1.308 416 W CA 0.038 57.468 57.345 0.143 0.000 1.529 416 W CB -0.398 29.127 29.460 0.109 0.000 1.115 416 W HN 0.107 nan 8.180 nan 0.000 0.659 417 Y N -0.748 119.685 120.300 0.222 0.000 2.854 417 Y HA -0.402 4.148 4.550 0.000 0.000 0.466 417 Y C 0.783 176.725 175.900 0.069 0.000 1.170 417 Y CA 1.297 59.420 58.100 0.038 0.000 2.593 417 Y CB -1.634 36.803 38.460 -0.038 0.000 1.203 417 Y HN -0.086 nan 8.280 nan 0.000 0.629 418 Q N -1.397 118.555 119.800 0.253 0.000 2.553 418 Q HA 0.767 5.107 4.340 0.000 0.000 0.293 418 Q C -1.666 174.517 176.000 0.306 0.000 1.038 418 Q CA -0.824 55.150 55.803 0.285 0.000 0.777 418 Q CB 2.935 31.777 28.738 0.174 0.000 1.487 418 Q HN 0.359 nan 8.270 nan 0.000 0.426 419 V N 0.867 121.019 119.914 0.396 0.000 2.604 419 V HA 0.669 4.789 4.120 0.000 0.000 0.305 419 V C -0.905 175.411 176.094 0.370 0.000 1.043 419 V CA -0.795 61.676 62.300 0.284 0.000 0.888 419 V CB 1.940 33.900 31.823 0.228 0.000 0.995 419 V HN 0.558 nan 8.190 nan 0.000 0.429 420 R N 2.322 122.946 120.500 0.206 0.000 2.561 420 R HA 0.684 5.024 4.340 0.000 0.000 0.297 420 R C -1.481 174.970 176.300 0.251 0.000 0.969 420 R CA -0.262 55.953 56.100 0.191 0.000 0.879 420 R CB 1.873 32.017 30.300 -0.259 0.000 1.178 420 R HN 0.722 nan 8.270 nan 0.000 0.445 421 C N 4.617 124.160 119.300 0.405 0.000 2.271 421 C HA 0.434 4.894 4.460 0.000 0.000 0.323 421 C C 0.157 175.301 174.990 0.257 0.000 1.245 421 C CA -0.969 58.229 59.018 0.300 0.000 1.548 421 C CB -0.200 27.724 27.740 0.307 0.000 2.214 421 C HN 0.693 nan 8.230 nan 0.000 0.477 422 L N 3.478 124.848 121.223 0.245 0.000 2.439 422 L HA 0.354 4.694 4.340 0.000 0.000 0.269 422 L C 0.005 177.087 176.870 0.353 0.000 1.179 422 L CA -0.083 54.903 54.840 0.243 0.000 0.828 422 L CB 0.215 42.434 42.059 0.268 0.000 1.106 422 L HN 0.443 nan 8.230 nan 0.000 0.467 423 F N 0.947 121.104 119.950 0.346 0.000 2.389 423 F HA 0.147 4.674 4.527 0.000 0.000 0.337 423 F C 1.525 177.596 175.800 0.452 0.000 1.112 423 F CA -0.616 57.569 58.000 0.308 0.000 1.192 423 F CB 0.449 39.553 39.000 0.174 0.000 1.185 423 F HN 0.532 nan 8.300 nan 0.000 0.552 424 Q N 0.325 120.395 119.800 0.449 0.000 2.124 424 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 424 Q C 0.065 176.232 176.000 0.279 0.000 0.977 424 Q CA 1.122 56.996 55.803 0.117 0.000 0.850 424 Q CB -0.046 28.677 28.738 -0.026 0.000 0.901 424 Q HN 0.444 nan 8.270 nan 0.000 0.429 425 S N 0.629 116.507 115.700 0.297 0.000 2.532 425 S HA 0.395 4.865 4.470 0.000 0.000 0.299 425 S C -2.502 172.210 174.600 0.187 0.000 1.105 425 S CA -1.326 57.018 58.200 0.239 0.000 1.018 425 S CB 1.877 65.138 63.200 0.103 0.000 1.021 425 S HN -0.082 nan 8.310 nan 0.000 0.483 426 P HA 0.216 nan 4.420 nan 0.000 0.268 426 P C -1.132 176.153 177.300 -0.026 0.000 1.208 426 P CA -0.168 62.894 63.100 -0.064 0.000 0.777 426 P CB 0.403 31.925 31.700 -0.297 0.000 0.875 427 L N 2.342 123.550 121.223 -0.025 0.000 2.325 427 L HA 0.437 4.777 4.340 0.000 0.000 0.281 427 L C -0.045 176.818 176.870 -0.012 0.000 1.004 427 L CA -0.975 53.856 54.840 -0.015 0.000 0.823 427 L CB 0.908 42.946 42.059 -0.036 0.000 1.236 427 L HN 0.308 nan 8.230 nan 0.000 0.415 428 F N 3.949 123.852 119.950 -0.077 0.000 2.456 428 F HA 0.600 5.127 4.527 0.000 0.000 0.358 428 F C 0.048 175.827 175.800 -0.035 0.000 1.095 428 F CA -0.471 57.490 58.000 -0.064 0.000 1.216 428 F CB 0.830 39.800 39.000 -0.050 0.000 1.125 428 F HN 0.455 nan 8.300 nan 0.000 0.549 429 A N 7.203 129.393 122.820 -1.050 0.000 2.427 429 A HA 0.523 4.843 4.320 0.000 0.000 0.298 429 A C -1.105 175.921 177.584 -0.931 0.000 1.036 429 A CA -1.036 50.496 52.037 -0.842 0.000 0.701 429 A CB 1.027 19.821 19.000 -0.343 0.000 1.250 429 A HN 0.849 nan 8.150 nan 0.000 0.412 430 K N 2.037 122.010 120.400 -0.711 0.000 2.118 430 K HA 0.743 5.063 4.320 0.000 0.000 0.264 430 K C 0.238 176.754 176.600 -0.140 0.000 1.000 430 K CA 0.006 56.113 56.287 -0.299 0.000 0.929 430 K CB 1.440 33.895 32.500 -0.075 0.000 1.021 430 K HN 0.950 nan 8.250 nan 0.000 0.463 431 A N 1.232 124.021 122.820 -0.052 0.000 2.540 431 A HA 0.358 4.678 4.320 0.000 0.000 0.239 431 A C 1.272 178.842 177.584 -0.023 0.000 1.061 431 A CA 0.762 52.779 52.037 -0.033 0.000 0.758 431 A CB -1.051 17.941 19.000 -0.013 0.000 0.991 431 A HN 1.310 nan 8.150 nan 0.000 0.502 432 G N 1.867 110.661 108.800 -0.010 0.000 2.241 432 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 432 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 432 G C 0.121 175.040 174.900 0.031 0.000 0.998 432 G CA 0.394 45.499 45.100 0.009 0.000 0.621 432 G HN 0.834 nan 8.290 nan 0.000 0.519 433 D N 0.824 121.226 120.400 0.004 0.000 2.363 433 D HA 0.509 5.149 4.640 0.000 0.000 0.240 433 D C 0.389 176.733 176.300 0.072 0.000 1.236 433 D CA 0.836 54.840 54.000 0.006 0.000 0.927 433 D CB 0.719 41.471 40.800 -0.080 0.000 1.150 433 D HN 0.097 nan 8.370 nan 0.000 0.458 434 T N 1.352 115.947 114.554 0.070 0.000 2.791 434 T HA 0.362 4.712 4.350 0.000 0.000 0.288 434 T C -0.314 174.411 174.700 0.042 0.000 0.999 434 T CA -0.570 61.574 62.100 0.072 0.000 0.952 434 T CB 0.758 69.685 68.868 0.099 0.000 0.938 434 T HN 0.093 nan 8.240 nan 0.000 0.444 435 L N 4.988 126.263 121.223 0.087 0.000 2.255 435 L HA 0.603 4.943 4.340 0.000 0.000 0.289 435 L C 0.198 177.221 176.870 0.255 0.000 1.046 435 L CA 0.106 55.051 54.840 0.174 0.000 0.816 435 L CB 0.353 42.555 42.059 0.239 0.000 1.197 435 L HN 0.700 nan 8.230 nan 0.000 0.427 436 S N 2.955 118.740 115.700 0.143 0.000 2.607 436 S HA 1.058 5.529 4.470 0.000 0.000 0.303 436 S C -0.132 174.356 174.600 -0.188 0.000 1.086 436 S CA -0.072 58.120 58.200 -0.013 0.000 0.995 436 S CB 2.030 65.167 63.200 -0.104 0.000 1.084 436 S HN 1.122 nan 8.310 nan 0.000 0.507 437 G N 0.219 108.553 108.800 -0.777 0.000 2.367 437 G HA2 0.468 4.428 3.960 0.000 0.000 0.272 437 G HA3 0.468 4.428 3.960 0.000 0.000 0.272 437 G C -1.463 172.615 174.900 -1.371 0.000 1.271 437 G CA -0.381 44.173 45.100 -0.910 0.000 0.893 437 G HN 0.994 nan 8.290 nan 0.000 0.485 438 T N -0.708 113.357 114.554 -0.814 0.000 2.952 438 T HA 0.508 4.858 4.350 0.000 0.000 0.305 438 T C -1.132 173.616 174.700 0.081 0.000 1.064 438 T CA -0.135 61.739 62.100 -0.377 0.000 1.008 438 T CB 1.523 70.275 68.868 -0.192 0.000 1.078 438 T HN 1.276 nan 8.240 nan 0.000 0.459 439 C N 5.094 124.565 119.300 0.284 0.000 2.264 439 C HA 0.811 5.271 4.460 0.000 0.000 0.324 439 C C -0.607 174.460 174.990 0.128 0.000 1.267 439 C CA -0.706 58.512 59.018 0.333 0.000 1.618 439 C CB -1.335 26.697 27.740 0.487 0.000 2.278 439 C HN 0.808 nan 8.230 nan 0.000 0.499 440 L N 7.445 128.721 121.223 0.089 0.000 2.298 440 L HA 0.641 4.981 4.340 0.000 0.000 0.284 440 L C -0.718 176.161 176.870 0.014 0.000 1.013 440 L CA -0.172 54.679 54.840 0.017 0.000 0.824 440 L CB 1.247 43.318 42.059 0.020 0.000 1.221 440 L HN 0.667 nan 8.230 nan 0.000 0.418 441 L N 6.822 128.014 121.223 -0.051 0.000 2.280 441 L HA 0.522 4.862 4.340 0.000 0.000 0.287 441 L C -0.627 176.335 176.870 0.154 0.000 1.023 441 L CA -0.318 54.509 54.840 -0.021 0.000 0.819 441 L CB 1.196 43.052 42.059 -0.339 0.000 1.212 441 L HN 0.511 nan 8.230 nan 0.000 0.420 442 I N 3.245 123.957 120.570 0.238 0.000 2.382 442 I HA 0.407 4.577 4.170 0.000 0.000 0.285 442 I C 0.611 176.748 176.117 0.034 0.000 1.007 442 I CA -0.464 60.919 61.300 0.138 0.000 1.142 442 I CB 1.824 39.855 38.000 0.052 0.000 1.289 442 I HN 0.647 nan 8.210 nan 0.000 0.453 443 A N 5.570 128.282 122.820 -0.180 0.000 2.531 443 A HA 0.302 4.622 4.320 0.000 0.000 0.236 443 A C -0.049 177.328 177.584 -0.344 0.000 1.062 443 A CA 0.034 51.680 52.037 -0.651 0.000 0.760 443 A CB -0.125 18.563 19.000 -0.521 0.000 0.995 443 A HN 0.868 nan 8.150 nan 0.000 0.501 444 N N 0.623 119.120 118.700 -0.338 0.000 2.545 444 N HA 0.391 5.131 4.740 0.000 0.000 0.289 444 N C 0.262 175.662 175.510 -0.183 0.000 1.279 444 N CA -0.730 52.204 53.050 -0.194 0.000 0.824 444 N CB 0.692 39.109 38.487 -0.117 0.000 1.395 444 N HN 0.427 nan 8.380 nan 0.000 0.526 445 K N -0.199 120.124 120.400 -0.128 0.000 2.505 445 K HA 0.102 4.422 4.320 0.000 0.000 0.192 445 K C -0.263 176.283 176.600 -0.090 0.000 1.025 445 K CA 0.369 56.590 56.287 -0.110 0.000 1.086 445 K CB -0.113 32.337 32.500 -0.084 0.000 0.840 445 K HN 0.595 nan 8.250 nan 0.000 0.514 446 R N 1.187 121.635 120.500 -0.088 0.000 2.609 446 R HA 0.154 4.494 4.340 0.000 0.000 0.326 446 R C -0.411 175.840 176.300 -0.082 0.000 1.090 446 R CA -0.136 55.925 56.100 -0.065 0.000 1.072 446 R CB 0.064 30.344 30.300 -0.034 0.000 1.330 446 R HN 0.263 nan 8.270 nan 0.000 0.572 447 Q N -0.231 119.490 119.800 -0.132 0.000 2.453 447 Q HA -0.249 4.091 4.340 0.000 0.000 0.294 447 Q C -0.331 175.613 176.000 -0.093 0.000 1.295 447 Q CA 1.093 56.798 55.803 -0.163 0.000 0.853 447 Q CB -1.105 27.484 28.738 -0.249 0.000 1.193 447 Q HN 0.366 nan 8.270 nan 0.000 0.461 448 S N -1.996 113.636 115.700 -0.113 0.000 3.070 448 S HA 0.793 5.263 4.470 0.000 0.000 0.320 448 S C -2.057 172.438 174.600 -0.174 0.000 1.215 448 S CA -0.670 57.534 58.200 0.006 0.000 0.956 448 S CB 1.163 64.411 63.200 0.079 0.000 1.337 448 S HN 0.242 nan 8.310 nan 0.000 0.639 449 Y N 1.068 121.384 120.300 0.027 0.000 2.504 449 Y HA 0.406 4.957 4.550 0.000 0.000 0.344 449 Y C -0.917 174.988 175.900 0.007 0.000 1.023 449 Y CA -0.862 57.243 58.100 0.007 0.000 1.020 449 Y CB 1.523 39.984 38.460 0.001 0.000 1.282 449 Y HN 0.512 nan 8.280 nan 0.000 0.454 450 D N 3.761 124.239 120.400 0.130 0.000 2.264 450 D HA 0.355 4.995 4.640 0.000 0.000 0.250 450 D C -0.478 175.889 176.300 0.113 0.000 1.113 450 D CA 0.191 54.249 54.000 0.097 0.000 0.871 450 D CB 1.449 42.281 40.800 0.054 0.000 1.167 450 D HN 0.369 nan 8.370 nan 0.000 0.447 451 I N 1.162 121.787 120.570 0.091 0.000 2.339 451 I HA 0.141 4.311 4.170 0.000 0.000 0.290 451 I C 0.296 176.474 176.117 0.103 0.000 0.994 451 I CA -0.468 60.877 61.300 0.075 0.000 1.191 451 I CB 1.586 39.601 38.000 0.024 0.000 1.343 451 I HN 0.100 nan 8.210 nan 0.000 0.458 452 S N 7.670 123.437 115.700 0.111 0.000 2.530 452 S HA 0.688 5.158 4.470 0.000 0.000 0.322 452 S C -0.760 173.946 174.600 0.175 0.000 1.085 452 S CA -0.465 57.809 58.200 0.123 0.000 1.096 452 S CB 0.411 63.660 63.200 0.083 0.000 0.988 452 S HN 0.450 nan 8.310 nan 0.000 0.466 453 I N 5.183 125.892 120.570 0.231 0.000 2.406 453 I HA 0.509 4.679 4.170 0.000 0.000 0.290 453 I C -0.590 175.672 176.117 0.241 0.000 0.999 453 I CA -1.041 60.458 61.300 0.332 0.000 1.124 453 I CB 2.057 40.356 38.000 0.499 0.000 1.289 453 I HN 0.495 nan 8.210 nan 0.000 0.441 454 V N 2.995 123.019 119.914 0.184 0.000 2.588 454 V HA 1.015 5.135 4.120 0.000 0.000 0.304 454 V C -0.455 175.670 176.094 0.051 0.000 1.042 454 V CA -0.378 61.956 62.300 0.056 0.000 0.877 454 V CB 1.409 33.230 31.823 -0.004 0.000 0.996 454 V HN 0.838 nan 8.190 nan 0.000 0.425 455 A N 4.537 127.321 122.820 -0.061 0.000 2.539 455 A HA 0.955 5.275 4.320 0.000 0.000 0.296 455 A C -0.840 176.674 177.584 -0.118 0.000 1.073 455 A CA -0.464 51.562 52.037 -0.019 0.000 0.700 455 A CB 2.281 21.327 19.000 0.077 0.000 1.296 455 A HN 1.534 nan 8.150 nan 0.000 0.405 456 Q N 0.167 119.943 119.800 -0.040 0.000 2.418 456 Q HA 0.668 5.008 4.340 0.000 0.000 0.282 456 Q C -1.937 174.056 176.000 -0.012 0.000 1.044 456 Q CA -0.902 54.870 55.803 -0.052 0.000 0.813 456 Q CB 1.881 30.586 28.738 -0.055 0.000 1.428 456 Q HN 0.526 nan 8.270 nan 0.000 0.402 457 V N 3.303 123.203 119.914 -0.024 0.000 2.385 457 V HA 0.057 4.177 4.120 0.000 0.000 0.269 457 V C 0.256 176.343 176.094 -0.012 0.000 1.043 457 V CA -0.189 62.101 62.300 -0.018 0.000 0.906 457 V CB 0.930 32.727 31.823 -0.043 0.000 0.995 457 V HN 0.848 nan 8.190 nan 0.000 0.467 458 D N 3.159 123.557 120.400 -0.003 0.000 2.123 458 D HA -0.172 4.468 4.640 0.000 0.000 0.196 458 D C 1.936 178.237 176.300 0.001 0.000 0.992 458 D CA 1.417 55.416 54.000 -0.002 0.000 0.833 458 D CB 0.135 40.939 40.800 0.006 0.000 0.954 458 D HN 0.625 nan 8.370 nan 0.000 0.455 459 Q N -0.564 119.239 119.800 0.004 0.000 2.291 459 Q HA -0.062 4.278 4.340 0.000 0.000 0.206 459 Q C 1.932 177.941 176.000 0.015 0.000 0.976 459 Q CA 1.634 57.443 55.803 0.010 0.000 0.875 459 Q CB -0.203 28.541 28.738 0.009 0.000 0.927 459 Q HN 0.485 nan 8.270 nan 0.000 0.450 460 T N -6.829 107.733 114.554 0.013 0.000 2.959 460 T HA 0.386 4.737 4.350 0.000 0.000 0.254 460 T C 1.532 176.239 174.700 0.012 0.000 1.003 460 T CA 0.350 62.465 62.100 0.025 0.000 0.950 460 T CB 0.606 69.504 68.868 0.051 0.000 1.090 460 T HN 0.279 nan 8.240 nan 0.000 0.503 461 G N 1.585 110.385 108.800 -0.000 0.000 2.220 461 G HA2 -0.315 3.645 3.960 0.000 0.000 0.269 461 G HA3 -0.315 3.645 3.960 0.000 0.000 0.269 461 G C 0.326 175.218 174.900 -0.014 0.000 0.977 461 G CA 0.527 45.622 45.100 -0.009 0.000 0.634 461 G HN 1.108 nan 8.290 nan 0.000 0.539 462 S N 0.763 116.458 115.700 -0.007 0.000 2.525 462 S HA 0.482 4.952 4.470 0.000 0.000 0.285 462 S C 0.508 175.084 174.600 -0.042 0.000 1.283 462 S CA 0.581 58.774 58.200 -0.013 0.000 1.072 462 S CB 0.298 63.504 63.200 0.010 0.000 0.867 462 S HN 0.491 nan 8.310 nan 0.000 0.492 463 K N 2.634 123.001 120.400 -0.055 0.000 2.340 463 K HA 0.689 5.009 4.320 0.000 0.000 0.244 463 K C -0.821 175.710 176.600 -0.116 0.000 0.973 463 K CA -0.904 55.330 56.287 -0.087 0.000 0.828 463 K CB 2.000 34.461 32.500 -0.065 0.000 1.226 463 K HN 0.523 nan 8.250 nan 0.000 0.437 464 S N 0.137 115.722 115.700 -0.191 0.000 2.588 464 S HA 0.631 5.101 4.470 0.000 0.000 0.269 464 S C -1.726 172.748 174.600 -0.209 0.000 1.157 464 S CA -0.526 57.555 58.200 -0.199 0.000 0.824 464 S CB 1.507 64.550 63.200 -0.261 0.000 1.126 464 S HN 0.754 nan 8.310 nan 0.000 0.464 465 S N 2.019 117.678 115.700 -0.069 0.000 2.688 465 S HA 0.843 5.313 4.470 0.000 0.000 0.275 465 S C -1.360 173.346 174.600 0.176 0.000 1.175 465 S CA -0.761 57.464 58.200 0.041 0.000 0.818 465 S CB 1.766 64.987 63.200 0.034 0.000 1.157 465 S HN 0.793 nan 8.310 nan 0.000 0.482 466 N N -0.923 117.914 118.700 0.227 0.000 2.745 466 N HA 0.550 5.290 4.740 0.000 0.000 0.256 466 N C -2.368 173.256 175.510 0.190 0.000 1.268 466 N CA -0.491 52.700 53.050 0.236 0.000 0.887 466 N CB 1.799 40.497 38.487 0.350 0.000 1.575 466 N HN 0.840 nan 8.380 nan 0.000 0.496 467 L N 2.139 123.453 121.223 0.152 0.000 2.349 467 L HA 0.670 5.010 4.340 0.000 0.000 0.278 467 L C -1.533 175.411 176.870 0.123 0.000 0.996 467 L CA -0.455 54.458 54.840 0.122 0.000 0.825 467 L CB 0.965 43.074 42.059 0.084 0.000 1.243 467 L HN 0.505 nan 8.230 nan 0.000 0.412 468 L N 3.459 124.752 121.223 0.116 0.000 2.341 468 L HA 0.560 4.900 4.340 0.000 0.000 0.267 468 L C -0.739 176.181 176.870 0.084 0.000 1.009 468 L CA -0.544 54.359 54.840 0.105 0.000 0.819 468 L CB 1.727 43.852 42.059 0.109 0.000 1.323 468 L HN 0.417 nan 8.230 nan 0.000 0.425 469 D N 0.891 121.339 120.400 0.079 0.000 2.454 469 D HA 0.221 4.861 4.640 0.000 0.000 0.225 469 D C 0.550 176.903 176.300 0.089 0.000 1.081 469 D CA -0.376 53.669 54.000 0.075 0.000 0.864 469 D CB 1.185 42.021 40.800 0.060 0.000 1.040 469 D HN 0.413 nan 8.370 nan 0.000 0.517 470 L N 4.311 125.597 121.223 0.106 0.000 2.275 470 L HA 0.007 4.347 4.340 0.000 0.000 0.215 470 L C 1.869 178.833 176.870 0.156 0.000 1.119 470 L CA 1.500 56.419 54.840 0.132 0.000 0.790 470 L CB -0.382 41.774 42.059 0.162 0.000 0.919 470 L HN 0.300 nan 8.230 nan 0.000 0.443 471 K N 0.426 120.901 120.400 0.125 0.000 2.209 471 K HA -0.158 4.162 4.320 0.000 0.000 0.204 471 K C 1.068 177.731 176.600 0.106 0.000 1.048 471 K CA 1.321 57.672 56.287 0.106 0.000 0.940 471 K CB -0.261 32.277 32.500 0.063 0.000 0.729 471 K HN 0.486 nan 8.250 nan 0.000 0.451 472 N N 0.499 119.261 118.700 0.104 0.000 2.818 472 N HA 0.182 4.922 4.740 0.000 0.000 0.301 472 N C -2.778 172.809 175.510 0.128 0.000 1.821 472 N CA -1.594 51.519 53.050 0.104 0.000 0.930 472 N CB 0.770 39.305 38.487 0.079 0.000 1.263 472 N HN 0.033 nan 8.380 nan 0.000 0.487 473 P HA 0.145 nan 4.420 nan 0.000 0.276 473 P C -0.930 176.488 177.300 0.198 0.000 1.252 473 P CA -0.377 62.803 63.100 0.133 0.000 0.802 473 P CB 0.785 32.519 31.700 0.057 0.000 1.035 474 F N 1.866 121.838 119.950 0.036 0.000 2.371 474 F HA 0.368 4.895 4.527 0.000 0.000 0.363 474 F C -0.625 175.201 175.800 0.043 0.000 1.122 474 F CA -1.344 56.685 58.000 0.048 0.000 1.129 474 F CB -0.133 38.875 39.000 0.013 0.000 1.173 474 F HN 0.070 nan 8.300 nan 0.000 0.489 475 F N 7.920 127.511 119.950 -0.598 0.000 2.439 475 F HA 0.321 4.848 4.527 0.000 0.000 0.356 475 F C 1.163 176.451 175.800 -0.853 0.000 1.161 475 F CA 0.132 57.795 58.000 -0.560 0.000 1.151 475 F CB 0.336 39.150 39.000 -0.310 0.000 1.222 475 F HN 0.674 nan 8.300 nan 0.000 0.558 476 R N 4.074 123.980 120.500 -0.990 0.000 2.254 476 R HA 0.016 4.356 4.340 0.000 0.000 0.193 476 R C -0.037 175.922 176.300 -0.567 0.000 0.929 476 R CA -0.244 55.434 56.100 -0.704 0.000 1.038 476 R CB -0.067 30.069 30.300 -0.273 0.000 1.009 476 R HN 0.591 nan 8.270 nan 0.000 0.512 477 Y N 2.539 122.238 120.300 -1.002 0.000 2.881 477 Y HA -0.109 4.441 4.550 0.000 0.000 0.335 477 Y C 0.007 175.670 175.900 -0.395 0.000 1.263 477 Y CA 0.781 58.426 58.100 -0.758 0.000 1.572 477 Y CB 0.415 38.183 38.460 -1.153 0.000 1.237 477 Y HN 0.110 nan 8.280 nan 0.000 0.568 478 T N 0.000 113.957 114.554 -0.995 0.000 3.816 478 T HA 0.000 4.350 4.350 0.000 0.000 0.228 478 T CA 0.000 61.666 62.100 -0.723 0.000 1.349 478 T CB 0.000 68.658 68.868 -0.349 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658