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 1mu7_1_B DATA FIRST_RESID 158 DATA SEQUENCE LDKGNPFQFY LTRVSGVKPK YNSGALHIKD ILSPLFGTLV SSAQFNYCFD DATA SEQUENCE VDWLVKQYPP EFRKKPILLV HGDKREAKAH LHAQAKPYEN ISLCQAKLDI DATA SEQUENCE AFGTHHTKMM LLLYEEGLRV VIHTSNLIHA DWHQKTQGIW LSPLYPRIAD DATA SEQUENCE GTHKSGESPT HFKANLISYL TAYNAPSLKE WIDVIHKHDL SETNVYLIGS DATA SEQUENCE TPGRFQGSQK DNWGHFRLKK LLKDHASSMP NAESWPVVGQ FSSVGSLGAD DATA SEQUENCE ESKWLCSEFK ESMLTLGXXX XXXXXXSVPL YLIYPSVENV RTSLEGYPAG DATA SEQUENCE GSLPYSIQTA EKQNWLHSYF HKWSAETSGR SNAMPHIKTY MRPSPDFSKI DATA SEQUENCE AWFLVTSANL SKAAWGALEK NGTQLMIRSY ELGVLFLPSA LGLDSFKVKQ DATA SEQUENCE KFXXXXXXXX ATFPVPYDLP PELYGSKDRP WIWNIPYVKA PDTHGNMWVP DATA SEQUENCE S 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 158 L HA 0.000 nan 4.340 nan 0.000 0.249 158 L C 0.000 176.915 176.870 0.075 0.000 1.165 158 L CA 0.000 54.845 54.840 0.008 0.000 0.813 158 L CB 0.000 41.970 42.059 -0.148 0.000 0.961 159 D N 1.244 121.732 120.400 0.148 0.000 2.460 159 D HA 0.448 5.089 4.640 0.002 0.000 0.232 159 D C 0.771 177.071 176.300 -0.000 0.000 1.079 159 D CA 0.380 54.411 54.000 0.051 0.000 0.864 159 D CB 1.823 42.638 40.800 0.024 0.000 1.048 159 D HN 0.590 nan 8.370 nan 0.000 0.523 160 K N 2.791 123.174 120.400 -0.028 0.000 2.007 160 K HA -0.177 4.144 4.320 0.002 0.000 0.231 160 K C 1.618 178.186 176.600 -0.053 0.000 1.044 160 K CA 2.054 58.313 56.287 -0.048 0.000 0.996 160 K CB -1.610 30.862 32.500 -0.048 0.000 0.738 160 K HN 0.564 nan 8.250 nan 0.000 0.447 161 G N 0.721 109.485 108.800 -0.060 0.000 3.605 161 G HA2 0.247 4.208 3.960 0.002 0.000 0.277 161 G HA3 0.247 4.208 3.960 0.002 0.000 0.277 161 G C 0.163 175.000 174.900 -0.105 0.000 1.093 161 G CA 0.457 45.514 45.100 -0.071 0.000 0.821 161 G HN 0.754 nan 8.290 nan 0.000 0.532 162 N N 1.571 120.203 118.700 -0.113 0.000 2.452 162 N HA 0.162 4.903 4.740 0.002 0.000 0.266 162 N C -0.756 174.620 175.510 -0.223 0.000 1.175 162 N CA -1.702 51.239 53.050 -0.181 0.000 0.945 162 N CB 1.765 40.158 38.487 -0.157 0.000 1.063 162 N HN -0.043 nan 8.380 nan 0.000 0.472 163 P HA -0.033 nan 4.420 nan 0.000 0.225 163 P C 0.553 177.667 177.300 -0.310 0.000 1.156 163 P CA 0.940 63.789 63.100 -0.417 0.000 0.787 163 P CB 0.046 31.359 31.700 -0.645 0.000 0.802 164 F N -0.126 119.805 119.950 -0.031 0.000 2.262 164 F HA 0.120 4.648 4.527 0.002 0.000 0.292 164 F C 1.335 177.281 175.800 0.243 0.000 1.081 164 F CA 0.338 58.358 58.000 0.032 0.000 1.355 164 F CB -1.298 37.423 39.000 -0.466 0.000 1.069 164 F HN -0.176 nan 8.300 nan 0.000 0.506 165 Q N -0.364 119.528 119.800 0.154 0.000 2.475 165 Q HA -0.255 4.086 4.340 0.002 0.000 0.280 165 Q C -0.533 175.608 176.000 0.235 0.000 1.234 165 Q CA 0.664 56.536 55.803 0.115 0.000 0.873 165 Q CB -2.418 26.435 28.738 0.192 0.000 1.256 165 Q HN 0.540 nan 8.270 nan 0.000 0.475 166 F N 0.584 120.432 119.950 -0.171 0.000 2.404 166 F HA 0.523 5.052 4.527 0.002 0.000 0.354 166 F C -0.387 175.284 175.800 -0.215 0.000 1.122 166 F CA -0.777 57.235 58.000 0.021 0.000 1.080 166 F CB 0.703 39.596 39.000 -0.178 0.000 1.131 166 F HN -0.029 nan 8.300 nan 0.000 0.471 167 Y N 5.096 125.265 120.300 -0.219 0.000 2.605 167 Y HA 0.608 5.159 4.550 0.002 0.000 0.343 167 Y C -0.732 174.982 175.900 -0.309 0.000 1.036 167 Y CA -1.099 56.885 58.100 -0.193 0.000 1.065 167 Y CB 1.720 40.183 38.460 0.006 0.000 1.288 167 Y HN 0.378 nan 8.280 nan 0.000 0.481 168 L N 1.036 122.256 121.223 -0.005 0.000 2.334 168 L HA 0.617 4.958 4.340 0.002 0.000 0.270 168 L C 0.139 177.030 176.870 0.034 0.000 1.018 168 L CA -1.086 53.703 54.840 -0.086 0.000 0.811 168 L CB 1.873 43.792 42.059 -0.234 0.000 1.271 168 L HN 0.745 nan 8.230 nan 0.000 0.443 169 T N -1.436 113.121 114.554 0.005 0.000 2.882 169 T HA 0.252 4.603 4.350 0.002 0.000 0.287 169 T C 0.112 174.873 174.700 0.101 0.000 1.014 169 T CA -0.777 61.368 62.100 0.077 0.000 1.049 169 T CB 1.178 70.030 68.868 -0.027 0.000 1.001 169 T HN 0.573 nan 8.240 nan 0.000 0.525 170 R N 0.606 121.221 120.500 0.191 0.000 2.590 170 R HA 0.379 4.720 4.340 0.002 0.000 0.274 170 R C -1.228 175.128 176.300 0.093 0.000 1.061 170 R CA -0.368 55.816 56.100 0.140 0.000 1.081 170 R CB 0.174 30.569 30.300 0.158 0.000 0.984 170 R HN 0.553 nan 8.270 nan 0.000 0.448 171 V N 3.661 123.595 119.914 0.033 0.000 2.409 171 V HA 0.171 4.292 4.120 0.002 0.000 0.291 171 V C -0.347 175.716 176.094 -0.052 0.000 1.020 171 V CA -0.631 61.651 62.300 -0.030 0.000 0.848 171 V CB 1.894 33.687 31.823 -0.049 0.000 0.990 171 V HN 0.854 nan 8.190 nan 0.000 0.430 172 S N 3.505 119.126 115.700 -0.131 0.000 2.510 172 S HA 0.505 4.976 4.470 0.002 0.000 0.279 172 S C 1.156 175.695 174.600 -0.102 0.000 1.284 172 S CA 0.619 58.755 58.200 -0.106 0.000 1.059 172 S CB 0.842 63.965 63.200 -0.128 0.000 0.901 172 S HN 1.451 nan 8.310 nan 0.000 0.491 173 G N 1.398 110.180 108.800 -0.030 0.000 2.231 173 G HA2 -0.227 3.734 3.960 0.002 0.000 0.206 173 G HA3 -0.227 3.734 3.960 0.002 0.000 0.206 173 G C 0.146 175.047 174.900 0.002 0.000 0.996 173 G CA -0.154 44.935 45.100 -0.017 0.000 0.645 173 G HN 1.240 nan 8.290 nan 0.000 0.498 174 V N -1.295 118.630 119.914 0.018 0.000 2.997 174 V HA 0.781 4.902 4.120 0.002 0.000 0.311 174 V C 0.708 176.870 176.094 0.114 0.000 1.066 174 V CA -1.211 61.135 62.300 0.077 0.000 1.039 174 V CB 1.252 33.131 31.823 0.093 0.000 1.081 174 V HN 0.279 nan 8.190 nan 0.000 0.467 175 K N 3.317 123.828 120.400 0.186 0.000 2.436 175 K HA 0.222 4.544 4.320 0.002 0.000 0.275 175 K C -1.429 175.189 176.600 0.031 0.000 0.999 175 K CA -0.772 55.567 56.287 0.086 0.000 0.980 175 K CB 0.643 33.166 32.500 0.039 0.000 0.919 175 K HN 0.606 nan 8.250 nan 0.000 0.484 176 P HA -0.316 nan 4.420 nan 0.000 0.218 176 P C 0.581 177.841 177.300 -0.067 0.000 1.152 176 P CA 1.778 64.863 63.100 -0.025 0.000 0.857 176 P CB 0.069 31.749 31.700 -0.033 0.000 0.787 177 K N -1.218 119.070 120.400 -0.187 0.000 2.280 177 K HA -0.144 4.177 4.320 0.002 0.000 0.202 177 K C 1.409 177.845 176.600 -0.273 0.000 1.047 177 K CA 1.250 57.370 56.287 -0.279 0.000 0.942 177 K CB -0.761 31.480 32.500 -0.433 0.000 0.739 177 K HN 0.148 nan 8.250 nan 0.000 0.457 178 Y N 0.838 121.145 120.300 0.012 0.000 2.482 178 Y HA 0.169 4.720 4.550 0.002 0.000 0.270 178 Y C 1.225 177.136 175.900 0.018 0.000 1.152 178 Y CA -0.052 58.054 58.100 0.011 0.000 1.292 178 Y CB 0.201 38.654 38.460 -0.011 0.000 1.070 178 Y HN 0.168 nan 8.280 nan 0.000 0.528 179 N N -1.331 117.446 118.700 0.128 0.000 2.227 179 N HA -0.034 4.707 4.740 0.002 0.000 0.196 179 N C 1.852 177.411 175.510 0.083 0.000 1.142 179 N CA 0.848 53.958 53.050 0.098 0.000 0.887 179 N CB 0.081 38.611 38.487 0.072 0.000 1.022 179 N HN 0.268 nan 8.380 nan 0.000 0.500 180 S N -0.263 115.473 115.700 0.060 0.000 2.359 180 S HA -0.071 4.400 4.470 0.002 0.000 0.224 180 S C 1.770 176.419 174.600 0.082 0.000 1.035 180 S CA 1.389 59.618 58.200 0.049 0.000 1.018 180 S CB -0.771 62.439 63.200 0.015 0.000 0.876 180 S HN 0.217 nan 8.310 nan 0.000 0.448 181 G N 0.803 109.672 108.800 0.116 0.000 3.371 181 G HA2 0.614 4.575 3.960 0.002 0.000 0.248 181 G HA3 0.614 4.575 3.960 0.002 0.000 0.248 181 G C 0.131 175.180 174.900 0.248 0.000 1.161 181 G CA 0.128 45.330 45.100 0.171 0.000 0.796 181 G HN 0.819 nan 8.290 nan 0.000 0.539 182 A N -0.079 122.852 122.820 0.186 0.000 2.269 182 A HA 0.886 5.208 4.320 0.002 0.000 0.327 182 A C -0.739 176.926 177.584 0.136 0.000 1.112 182 A CA -0.563 51.583 52.037 0.182 0.000 0.865 182 A CB 1.143 20.222 19.000 0.132 0.000 1.227 182 A HN 0.225 nan 8.150 nan 0.000 0.498 183 L N 0.639 121.941 121.223 0.130 0.000 2.385 183 L HA 0.410 4.751 4.340 0.002 0.000 0.273 183 L C -0.452 176.555 176.870 0.228 0.000 0.990 183 L CA -0.702 54.198 54.840 0.101 0.000 0.821 183 L CB 2.008 44.056 42.059 -0.018 0.000 1.279 183 L HN 0.956 nan 8.230 nan 0.000 0.412 184 H N 1.433 120.556 119.070 0.087 0.000 2.508 184 H HA 0.302 4.860 4.556 0.002 0.000 0.344 184 H C 0.673 175.964 175.328 -0.062 0.000 1.192 184 H CA -0.171 55.961 56.048 0.139 0.000 1.290 184 H CB 1.595 31.387 29.762 0.050 0.000 1.571 184 H HN 0.620 nan 8.280 nan 0.000 0.555 185 I N 1.563 121.490 120.570 -1.071 0.000 2.286 185 I HA -0.222 3.950 4.170 0.002 0.000 0.248 185 I C 1.680 177.327 176.117 -0.784 0.000 1.115 185 I CA 1.371 61.940 61.300 -1.219 0.000 1.392 185 I CB -0.120 36.692 38.000 -1.980 0.000 1.065 185 I HN 0.614 nan 8.210 nan 0.000 0.418 186 K N 0.575 120.623 120.400 -0.588 0.000 2.103 186 K HA -0.199 4.122 4.320 0.002 0.000 0.207 186 K C 1.673 178.111 176.600 -0.269 0.000 1.048 186 K CA 1.822 57.929 56.287 -0.301 0.000 0.930 186 K CB -0.228 32.251 32.500 -0.035 0.000 0.716 186 K HN 0.478 nan 8.250 nan 0.000 0.444 187 D N 0.875 121.144 120.400 -0.219 0.000 2.117 187 D HA -0.136 4.505 4.640 0.002 0.000 0.198 187 D C 1.949 177.850 176.300 -0.665 0.000 0.982 187 D CA 1.070 54.917 54.000 -0.255 0.000 0.828 187 D CB -0.188 40.542 40.800 -0.116 0.000 0.967 187 D HN 0.212 nan 8.370 nan 0.000 0.464 188 I N 0.786 120.922 120.570 -0.724 0.000 2.286 188 I HA -0.207 3.964 4.170 0.002 0.000 0.248 188 I C 2.101 177.685 176.117 -0.890 0.000 1.115 188 I CA 0.803 61.478 61.300 -1.041 0.000 1.392 188 I CB -0.091 37.572 38.000 -0.562 0.000 1.065 188 I HN -0.067 nan 8.210 nan 0.000 0.418 189 L N 0.054 120.927 121.223 -0.584 0.000 2.591 189 L HA 0.068 4.409 4.340 0.002 0.000 0.228 189 L C 1.295 178.092 176.870 -0.122 0.000 1.133 189 L CA -0.255 54.361 54.840 -0.373 0.000 0.880 189 L CB -0.366 41.349 42.059 -0.572 0.000 1.033 189 L HN 0.167 nan 8.230 nan 0.000 0.450 190 S N 0.692 116.278 115.700 -0.189 0.000 2.568 190 S HA 0.105 4.576 4.470 0.002 0.000 0.282 190 S C -1.294 173.424 174.600 0.196 0.000 1.338 190 S CA -1.043 57.155 58.200 -0.003 0.000 1.045 190 S CB 1.001 64.192 63.200 -0.015 0.000 0.873 190 S HN -0.053 nan 8.310 nan 0.000 0.516 191 P HA -0.079 nan 4.420 nan 0.000 0.218 191 P C 1.276 178.674 177.300 0.163 0.000 1.146 191 P CA 1.066 64.346 63.100 0.300 0.000 0.813 191 P CB -0.062 31.713 31.700 0.125 0.000 0.778 192 L N -3.035 118.276 121.223 0.147 0.000 2.191 192 L HA -0.141 4.200 4.340 0.002 0.000 0.212 192 L C 2.005 178.914 176.870 0.064 0.000 1.103 192 L CA 1.173 56.072 54.840 0.099 0.000 0.769 192 L CB -0.730 41.397 42.059 0.114 0.000 0.908 192 L HN -0.061 nan 8.230 nan 0.000 0.438 193 F N -0.328 119.543 119.950 -0.131 0.000 2.615 193 F HA 0.256 4.784 4.527 0.003 0.000 0.297 193 F C 1.335 176.792 175.800 -0.572 0.000 1.124 193 F CA 0.400 58.263 58.000 -0.229 0.000 1.451 193 F CB 0.151 39.083 39.000 -0.113 0.000 1.103 193 F HN 0.034 nan 8.300 nan 0.000 0.569 194 G N -1.179 107.383 108.800 -0.396 0.000 2.339 194 G HA2 0.211 4.173 3.960 0.002 0.000 0.302 194 G HA3 0.211 4.173 3.960 0.002 0.000 0.302 194 G C -1.220 173.499 174.900 -0.303 0.000 1.425 194 G CA -1.068 43.519 45.100 -0.855 0.000 0.899 194 G HN -0.241 nan 8.290 nan 0.000 0.619 195 T N 1.619 116.097 114.554 -0.126 0.000 2.794 195 T HA 0.408 4.760 4.350 0.002 0.000 0.304 195 T C 0.416 175.077 174.700 -0.064 0.000 0.973 195 T CA -0.206 61.891 62.100 -0.006 0.000 0.972 195 T CB 0.860 69.772 68.868 0.072 0.000 0.952 195 T HN 0.594 nan 8.240 nan 0.000 0.509 196 L N 5.146 126.015 121.223 -0.589 0.000 2.513 196 L HA 0.119 4.460 4.340 0.002 0.000 0.272 196 L C 0.973 177.651 176.870 -0.319 0.000 1.187 196 L CA 0.705 55.285 54.840 -0.435 0.000 0.895 196 L CB 0.541 42.171 42.059 -0.715 0.000 1.147 196 L HN 0.470 nan 8.230 nan 0.000 0.483 197 V N 2.682 122.531 119.914 -0.108 0.000 2.908 197 V HA 0.300 4.421 4.120 0.002 0.000 0.240 197 V C 0.622 176.702 176.094 -0.022 0.000 1.117 197 V CA 0.969 63.240 62.300 -0.049 0.000 1.133 197 V CB 0.659 32.478 31.823 -0.008 0.000 0.857 197 V HN 0.850 nan 8.190 nan 0.000 0.478 198 S N -0.807 114.905 115.700 0.020 0.000 2.587 198 S HA 0.637 5.108 4.470 0.002 0.000 0.269 198 S C -1.204 173.555 174.600 0.266 0.000 1.154 198 S CA 0.196 58.464 58.200 0.113 0.000 0.824 198 S CB 2.007 65.253 63.200 0.077 0.000 1.118 198 S HN 0.620 nan 8.310 nan 0.000 0.462 199 S N 1.145 117.044 115.700 0.332 0.000 2.570 199 S HA 0.887 5.358 4.470 0.002 0.000 0.270 199 S C -0.973 173.702 174.600 0.126 0.000 1.149 199 S CA -0.406 57.935 58.200 0.235 0.000 0.837 199 S CB 1.255 64.570 63.200 0.193 0.000 1.124 199 S HN 1.652 nan 8.310 nan 0.000 0.465 200 A N 1.592 124.270 122.820 -0.237 0.000 2.371 200 A HA 0.799 5.121 4.320 0.002 0.000 0.311 200 A C -0.965 176.611 177.584 -0.013 0.000 1.068 200 A CA -0.687 51.190 52.037 -0.267 0.000 0.744 200 A CB 1.476 19.983 19.000 -0.822 0.000 1.239 200 A HN 0.668 nan 8.150 nan 0.000 0.435 201 Q N 1.947 121.792 119.800 0.076 0.000 2.363 201 Q HA 0.376 4.717 4.340 0.002 0.000 0.265 201 Q C -1.674 174.537 176.000 0.352 0.000 1.032 201 Q CA 0.007 55.984 55.803 0.289 0.000 0.746 201 Q CB 1.352 30.302 28.738 0.353 0.000 1.237 201 Q HN 0.608 nan 8.270 nan 0.000 0.475 202 F N 2.108 122.201 119.950 0.239 0.000 2.411 202 F HA 0.429 4.958 4.527 0.002 0.000 0.350 202 F C 0.931 176.939 175.800 0.346 0.000 1.114 202 F CA -0.171 58.038 58.000 0.348 0.000 1.135 202 F CB 0.837 40.021 39.000 0.307 0.000 1.120 202 F HN 0.370 nan 8.300 nan 0.000 0.495 203 N N 1.274 120.326 118.700 0.587 0.000 3.308 203 N HA 0.084 4.825 4.740 0.002 0.000 0.276 203 N C -0.595 175.108 175.510 0.321 0.000 1.533 203 N CA -0.352 52.798 53.050 0.166 0.000 0.878 203 N CB 1.110 39.351 38.487 -0.410 0.000 1.566 203 N HN 0.437 nan 8.380 nan 0.000 0.546 204 Y N 0.598 120.863 120.300 -0.057 0.000 2.351 204 Y HA 0.475 5.027 4.550 0.003 0.000 0.291 204 Y C 0.274 176.235 175.900 0.103 0.000 1.153 204 Y CA 0.506 58.689 58.100 0.139 0.000 1.193 204 Y CB -0.144 38.386 38.460 0.116 0.000 1.187 204 Y HN 0.459 nan 8.280 nan 0.000 0.524 205 C N 2.033 121.141 119.300 -0.320 0.000 2.382 205 C HA 0.600 5.062 4.460 0.002 0.000 0.327 205 C C -1.161 173.634 174.990 -0.326 0.000 1.250 205 C CA -0.728 58.116 59.018 -0.290 0.000 1.707 205 C CB -0.350 27.220 27.740 -0.284 0.000 2.272 205 C HN 0.270 nan 8.230 nan 0.000 0.506 206 F N 1.593 121.549 119.950 0.009 0.000 2.556 206 F HA 0.422 4.949 4.527 0.001 0.000 0.314 206 F C -0.037 175.787 175.800 0.041 0.000 1.106 206 F CA -0.603 57.430 58.000 0.055 0.000 0.911 206 F CB 1.225 40.242 39.000 0.028 0.000 1.190 206 F HN 0.433 nan 8.300 nan 0.000 0.448 207 D N 2.542 123.105 120.400 0.272 0.000 2.461 207 D HA 0.296 4.938 4.640 0.002 0.000 0.240 207 D C 0.600 177.068 176.300 0.280 0.000 1.094 207 D CA -0.186 53.945 54.000 0.218 0.000 0.868 207 D CB 1.692 42.587 40.800 0.158 0.000 1.062 207 D HN 0.290 nan 8.370 nan 0.000 0.530 208 V N 3.462 123.478 119.914 0.168 0.000 2.295 208 V HA -0.197 3.924 4.120 0.002 0.000 0.246 208 V C 1.776 177.878 176.094 0.014 0.000 1.049 208 V CA 1.499 63.839 62.300 0.067 0.000 1.024 208 V CB -0.277 31.531 31.823 -0.026 0.000 0.648 208 V HN 0.513 nan 8.190 nan 0.000 0.447 209 D N -1.021 119.455 120.400 0.127 0.000 2.116 209 D HA -0.248 4.394 4.640 0.002 0.000 0.193 209 D C 1.716 178.106 176.300 0.149 0.000 0.998 209 D CA 1.733 55.831 54.000 0.165 0.000 0.836 209 D CB -0.350 40.577 40.800 0.211 0.000 0.951 209 D HN 0.670 nan 8.370 nan 0.000 0.449 210 W N 1.352 122.669 121.300 0.028 0.000 2.355 210 W HA -0.180 4.480 4.660 -0.000 0.000 0.309 210 W C 2.143 178.659 176.519 -0.005 0.000 1.206 210 W CA 1.017 58.377 57.345 0.025 0.000 1.284 210 W CB -0.513 28.978 29.460 0.052 0.000 1.145 210 W HN -0.006 nan 8.180 nan 0.000 0.502 211 L N 0.603 121.918 121.223 0.153 0.000 2.012 211 L HA -0.200 4.142 4.340 0.002 0.000 0.210 211 L C 2.252 179.039 176.870 -0.139 0.000 1.073 211 L CA 2.303 57.106 54.840 -0.061 0.000 0.748 211 L CB -1.377 40.804 42.059 0.203 0.000 0.891 211 L HN -0.016 nan 8.230 nan 0.000 0.431 212 V N -0.255 119.564 119.914 -0.158 0.000 2.407 212 V HA -0.307 3.814 4.120 0.002 0.000 0.248 212 V C 2.581 178.616 176.094 -0.099 0.000 1.055 212 V CA 2.071 64.261 62.300 -0.183 0.000 1.049 212 V CB -0.778 30.775 31.823 -0.450 0.000 0.662 212 V HN 0.478 nan 8.190 nan 0.000 0.455 213 K N -0.320 119.977 120.400 -0.171 0.000 2.209 213 K HA -0.173 4.148 4.320 0.002 0.000 0.204 213 K C 2.208 178.641 176.600 -0.278 0.000 1.048 213 K CA 1.008 57.185 56.287 -0.183 0.000 0.940 213 K CB -0.143 32.255 32.500 -0.171 0.000 0.729 213 K HN 0.442 nan 8.250 nan 0.000 0.451 214 Q N -0.290 119.226 119.800 -0.473 0.000 2.297 214 Q HA -0.057 4.285 4.340 0.002 0.000 0.204 214 Q C 0.187 175.970 176.000 -0.362 0.000 0.962 214 Q CA 1.008 56.473 55.803 -0.563 0.000 0.879 214 Q CB -0.264 27.892 28.738 -0.970 0.000 0.947 214 Q HN 0.320 nan 8.270 nan 0.000 0.462 215 Y N 1.465 121.603 120.300 -0.270 0.000 2.397 215 Y HA 0.124 4.675 4.550 0.001 0.000 0.335 215 Y C -1.702 174.126 175.900 -0.119 0.000 1.213 215 Y CA -2.295 55.724 58.100 -0.134 0.000 1.391 215 Y CB -0.126 38.299 38.460 -0.059 0.000 1.293 215 Y HN -0.018 nan 8.280 nan 0.000 0.557 216 P HA 0.034 nan 4.420 nan 0.000 0.268 216 P C -2.096 175.134 177.300 -0.115 0.000 1.205 216 P CA -1.117 61.909 63.100 -0.124 0.000 0.771 216 P CB 0.491 31.998 31.700 -0.321 0.000 0.858 217 P HA -0.256 nan 4.420 nan 0.000 0.218 217 P C 1.330 178.574 177.300 -0.093 0.000 1.154 217 P CA 1.725 64.776 63.100 -0.081 0.000 0.872 217 P CB -0.286 31.365 31.700 -0.082 0.000 0.790 218 E N -1.295 118.774 120.200 -0.217 0.000 2.409 218 E HA -0.125 4.226 4.350 0.002 0.000 0.198 218 E C 0.891 177.496 176.600 0.009 0.000 1.024 218 E CA 1.085 57.377 56.400 -0.180 0.000 0.861 218 E CB -0.808 28.716 29.700 -0.293 0.000 0.788 218 E HN 0.274 nan 8.360 nan 0.000 0.521 219 F N 0.763 120.742 119.950 0.050 0.000 2.678 219 F HA 0.371 4.899 4.527 0.002 0.000 0.305 219 F C 1.894 177.691 175.800 -0.004 0.000 1.090 219 F CA -0.792 57.245 58.000 0.063 0.000 1.272 219 F CB -0.028 39.061 39.000 0.148 0.000 1.060 219 F HN -0.097 nan 8.300 nan 0.000 0.576 220 R N 0.475 121.048 120.500 0.121 0.000 2.285 220 R HA -0.046 4.296 4.340 0.002 0.000 0.213 220 R C 1.336 177.609 176.300 -0.045 0.000 1.068 220 R CA 0.831 56.923 56.100 -0.014 0.000 1.004 220 R CB -0.079 30.222 30.300 0.002 0.000 0.873 220 R HN 0.222 nan 8.270 nan 0.000 0.467 221 K N -0.007 120.401 120.400 0.015 0.000 2.358 221 K HA 0.100 4.421 4.320 0.002 0.000 0.200 221 K C -0.051 176.548 176.600 -0.002 0.000 1.030 221 K CA -0.095 56.198 56.287 0.009 0.000 1.097 221 K CB 0.582 33.101 32.500 0.032 0.000 0.862 221 K HN -0.101 nan 8.250 nan 0.000 0.534 222 K N 1.877 122.277 120.400 -0.000 0.000 2.319 222 K HA 0.132 4.454 4.320 0.002 0.000 0.265 222 K C -2.582 173.985 176.600 -0.054 0.000 1.000 222 K CA -2.110 54.170 56.287 -0.010 0.000 0.943 222 K CB -0.247 32.254 32.500 0.002 0.000 0.950 222 K HN -0.130 nan 8.250 nan 0.000 0.485 223 P HA 0.128 nan 4.420 nan 0.000 0.265 223 P C -0.408 176.885 177.300 -0.013 0.000 1.193 223 P CA 0.377 63.468 63.100 -0.014 0.000 0.765 223 P CB 0.341 32.050 31.700 0.015 0.000 0.823 224 I N 3.278 123.820 120.570 -0.046 0.000 2.466 224 I HA 0.327 4.498 4.170 0.002 0.000 0.289 224 I C -0.427 175.684 176.117 -0.010 0.000 1.026 224 I CA -1.046 60.227 61.300 -0.044 0.000 1.078 224 I CB 1.881 39.779 38.000 -0.170 0.000 1.249 224 I HN 0.138 nan 8.210 nan 0.000 0.429 225 L N 7.735 128.978 121.223 0.033 0.000 2.296 225 L HA 0.541 4.882 4.340 0.002 0.000 0.286 225 L C -1.060 175.747 176.870 -0.104 0.000 1.023 225 L CA -0.113 54.715 54.840 -0.021 0.000 0.812 225 L CB 1.052 43.144 42.059 0.053 0.000 1.223 225 L HN 0.435 nan 8.230 nan 0.000 0.421 226 L N 6.356 127.481 121.223 -0.164 0.000 2.265 226 L HA 0.494 4.835 4.340 0.002 0.000 0.289 226 L C -0.690 176.043 176.870 -0.228 0.000 1.033 226 L CA -0.854 53.853 54.840 -0.223 0.000 0.814 226 L CB 1.487 43.235 42.059 -0.518 0.000 1.203 226 L HN 0.321 nan 8.230 nan 0.000 0.423 227 V N 3.787 123.564 119.914 -0.230 0.000 2.350 227 V HA 0.395 4.517 4.120 0.002 0.000 0.276 227 V C 0.010 175.999 176.094 -0.176 0.000 1.028 227 V CA -0.515 61.537 62.300 -0.413 0.000 0.860 227 V CB 0.667 31.890 31.823 -1.001 0.000 0.990 227 V HN 0.768 nan 8.190 nan 0.000 0.453 228 H N 2.650 121.537 119.070 -0.305 0.000 2.931 228 H HA 0.634 5.191 4.556 0.003 0.000 0.331 228 H C 0.309 175.560 175.328 -0.129 0.000 1.273 228 H CA -0.577 55.452 56.048 -0.032 0.000 1.171 228 H CB 2.398 32.180 29.762 0.035 0.000 1.898 228 H HN 0.482 nan 8.280 nan 0.000 0.562 229 G N 0.049 108.949 108.800 0.166 0.000 3.519 229 G HA2 0.069 4.030 3.960 0.002 0.000 0.269 229 G HA3 0.069 4.030 3.960 0.002 0.000 0.269 229 G C -0.531 174.529 174.900 0.266 0.000 1.028 229 G CA -0.246 44.923 45.100 0.115 0.000 0.809 229 G HN 0.500 nan 8.290 nan 0.000 0.521 230 D N 1.339 122.060 120.400 0.536 0.000 2.423 230 D HA 0.323 4.964 4.640 0.002 0.000 0.238 230 D C 0.446 176.919 176.300 0.289 0.000 1.142 230 D CA 0.765 55.007 54.000 0.405 0.000 0.884 230 D CB 1.243 42.241 40.800 0.331 0.000 1.199 230 D HN 0.186 nan 8.370 nan 0.000 0.438 231 K N 1.347 121.868 120.400 0.202 0.000 2.433 231 K HA 0.543 4.864 4.320 0.002 0.000 0.252 231 K C 0.567 177.237 176.600 0.116 0.000 1.015 231 K CA -0.866 55.506 56.287 0.142 0.000 0.860 231 K CB 2.516 35.076 32.500 0.100 0.000 1.359 231 K HN 0.307 nan 8.250 nan 0.000 0.452 232 R N 0.433 120.983 120.500 0.083 0.000 3.772 232 R HA -0.330 4.012 4.340 0.002 0.000 0.480 232 R C 1.301 177.645 176.300 0.074 0.000 0.241 232 R CA 1.701 57.839 56.100 0.063 0.000 1.508 232 R CB -1.242 29.090 30.300 0.052 0.000 0.956 232 R HN 0.726 nan 8.270 nan 0.000 0.583 233 E N 0.242 120.484 120.200 0.069 0.000 2.085 233 E HA -0.107 4.245 4.350 0.002 0.000 0.194 233 E C 1.991 178.656 176.600 0.107 0.000 0.994 233 E CA 1.901 58.344 56.400 0.072 0.000 0.801 233 E CB -0.246 29.485 29.700 0.053 0.000 0.743 233 E HN 0.518 nan 8.360 nan 0.000 0.453 234 A N 0.793 123.685 122.820 0.119 0.000 1.902 234 A HA -0.260 4.061 4.320 0.002 0.000 0.217 234 A C 2.089 179.767 177.584 0.156 0.000 1.181 234 A CA 1.900 54.029 52.037 0.153 0.000 0.623 234 A CB -0.475 18.620 19.000 0.158 0.000 0.818 234 A HN 0.176 nan 8.150 nan 0.000 0.443 235 K N -0.290 120.200 120.400 0.150 0.000 2.057 235 K HA -0.083 4.238 4.320 0.002 0.000 0.207 235 K C 2.148 178.855 176.600 0.178 0.000 1.049 235 K CA 1.242 57.627 56.287 0.164 0.000 0.931 235 K CB -0.355 32.268 32.500 0.206 0.000 0.714 235 K HN 0.346 nan 8.250 nan 0.000 0.440 236 A N 0.906 123.806 122.820 0.134 0.000 1.940 236 A HA -0.237 4.084 4.320 0.002 0.000 0.219 236 A C 2.118 179.796 177.584 0.156 0.000 1.176 236 A CA 1.729 53.834 52.037 0.114 0.000 0.631 236 A CB -0.981 18.063 19.000 0.072 0.000 0.814 236 A HN 0.603 nan 8.150 nan 0.000 0.446 237 H N -1.053 118.049 119.070 0.053 0.000 2.357 237 H HA -0.104 4.453 4.556 0.001 0.000 0.301 237 H C 2.026 177.366 175.328 0.019 0.000 1.082 237 H CA 1.633 57.704 56.048 0.039 0.000 1.342 237 H CB 0.011 29.796 29.762 0.037 0.000 1.389 237 H HN 0.387 nan 8.280 nan 0.000 0.511 238 L N 0.650 121.806 121.223 -0.112 0.000 2.056 238 L HA -0.160 4.181 4.340 0.002 0.000 0.207 238 L C 2.403 179.110 176.870 -0.272 0.000 1.078 238 L CA 1.561 56.229 54.840 -0.287 0.000 0.749 238 L CB -0.847 40.980 42.059 -0.386 0.000 0.901 238 L HN 0.331 nan 8.230 nan 0.000 0.433 239 H N -0.643 118.323 119.070 -0.173 0.000 2.353 239 H HA -0.075 4.482 4.556 0.002 0.000 0.300 239 H C 2.078 177.355 175.328 -0.085 0.000 1.090 239 H CA 1.439 57.418 56.048 -0.115 0.000 1.327 239 H CB -0.021 29.702 29.762 -0.064 0.000 1.383 239 H HN 0.524 nan 8.280 nan 0.000 0.508 240 A N 1.010 123.850 122.820 0.034 0.000 1.933 240 A HA -0.177 4.144 4.320 0.002 0.000 0.218 240 A C 2.359 179.917 177.584 -0.043 0.000 1.175 240 A CA 1.256 53.299 52.037 0.010 0.000 0.628 240 A CB -0.397 18.636 19.000 0.054 0.000 0.814 240 A HN 0.446 nan 8.150 nan 0.000 0.444 241 Q N -0.920 118.795 119.800 -0.143 0.000 2.084 241 Q HA -0.094 4.248 4.340 0.002 0.000 0.202 241 Q C 2.267 178.284 176.000 0.028 0.000 0.978 241 Q CA 1.409 57.153 55.803 -0.099 0.000 0.844 241 Q CB -0.275 28.345 28.738 -0.196 0.000 0.898 241 Q HN 0.684 nan 8.270 nan 0.000 0.426 242 A N 0.704 123.505 122.820 -0.030 0.000 2.123 242 A HA -0.069 4.252 4.320 0.002 0.000 0.214 242 A C 1.862 179.503 177.584 0.096 0.000 1.152 242 A CA 0.439 52.503 52.037 0.045 0.000 0.728 242 A CB -0.147 18.776 19.000 -0.127 0.000 0.814 242 A HN 0.135 nan 8.150 nan 0.000 0.464 243 K N 0.312 120.730 120.400 0.030 0.000 2.074 243 K HA -0.155 4.166 4.320 0.002 0.000 0.209 243 K C -0.976 175.597 176.600 -0.044 0.000 1.048 243 K CA 1.817 58.108 56.287 0.007 0.000 0.926 243 K CB -0.807 31.696 32.500 0.005 0.000 0.713 243 K HN 0.351 nan 8.250 nan 0.000 0.444 244 P HA -0.107 nan 4.420 nan 0.000 0.225 244 P C -0.624 176.429 177.300 -0.412 0.000 1.148 244 P CA 1.042 63.943 63.100 -0.333 0.000 0.779 244 P CB 0.070 31.430 31.700 -0.566 0.000 0.780 245 Y N -0.944 119.331 120.300 -0.041 0.000 2.593 245 Y HA 0.397 4.948 4.550 0.002 0.000 0.331 245 Y C 1.861 177.731 175.900 -0.049 0.000 0.986 245 Y CA -0.416 57.655 58.100 -0.049 0.000 1.262 245 Y CB -0.392 38.030 38.460 -0.063 0.000 1.098 245 Y HN -0.143 nan 8.280 nan 0.000 0.506 246 E N 1.864 122.100 120.200 0.060 0.000 2.219 246 E HA -0.259 4.092 4.350 0.002 0.000 0.198 246 E C 1.459 178.077 176.600 0.029 0.000 0.998 246 E CA 1.819 58.237 56.400 0.030 0.000 0.818 246 E CB -0.528 29.177 29.700 0.009 0.000 0.741 246 E HN 0.760 nan 8.360 nan 0.000 0.477 247 N N 0.118 118.840 118.700 0.037 0.000 2.515 247 N HA 0.025 4.767 4.740 0.002 0.000 0.185 247 N C 0.524 176.023 175.510 -0.019 0.000 1.109 247 N CA 0.312 53.364 53.050 0.003 0.000 0.903 247 N CB -0.073 38.406 38.487 -0.014 0.000 0.969 247 N HN 0.478 nan 8.380 nan 0.000 0.450 248 I N 1.176 121.740 120.570 -0.010 0.000 2.331 248 I HA 0.152 4.323 4.170 0.002 0.000 0.292 248 I C -0.040 176.046 176.117 -0.051 0.000 0.998 248 I CA -0.389 60.880 61.300 -0.052 0.000 1.267 248 I CB 1.382 39.337 38.000 -0.074 0.000 1.386 248 I HN -0.090 nan 8.210 nan 0.000 0.476 249 S N 6.307 121.971 115.700 -0.060 0.000 2.607 249 S HA 0.793 5.265 4.470 0.002 0.000 0.303 249 S C -0.623 173.913 174.600 -0.106 0.000 1.086 249 S CA -0.647 57.521 58.200 -0.054 0.000 0.995 249 S CB 2.154 65.345 63.200 -0.014 0.000 1.084 249 S HN 0.281 nan 8.310 nan 0.000 0.507 250 L N 1.084 122.247 121.223 -0.100 0.000 2.381 250 L HA 0.638 4.979 4.340 0.002 0.000 0.268 250 L C -0.793 176.055 176.870 -0.036 0.000 0.997 250 L CA -0.398 54.369 54.840 -0.123 0.000 0.818 250 L CB 1.835 43.729 42.059 -0.276 0.000 1.310 250 L HN 0.782 nan 8.230 nan 0.000 0.416 251 C N 2.640 121.896 119.300 -0.074 0.000 2.346 251 C HA 0.452 4.913 4.460 0.002 0.000 0.326 251 C C -0.279 174.504 174.990 -0.344 0.000 1.224 251 C CA -0.542 58.387 59.018 -0.148 0.000 1.408 251 C CB 0.930 28.539 27.740 -0.218 0.000 2.089 251 C HN 0.907 nan 8.230 nan 0.000 0.456 252 Q N 4.647 124.261 119.800 -0.309 0.000 2.349 252 Q HA 0.553 4.894 4.340 0.002 0.000 0.254 252 Q C 0.111 175.927 176.000 -0.307 0.000 0.980 252 Q CA -0.164 55.318 55.803 -0.535 0.000 0.924 252 Q CB 1.159 29.787 28.738 -0.184 0.000 1.209 252 Q HN 0.955 nan 8.270 nan 0.000 0.445 253 A N 4.966 127.554 122.820 -0.386 0.000 2.440 253 A HA 0.178 4.499 4.320 0.002 0.000 0.251 253 A C -0.142 177.403 177.584 -0.065 0.000 1.089 253 A CA -0.443 51.465 52.037 -0.214 0.000 0.779 253 A CB 0.212 18.877 19.000 -0.559 0.000 1.022 253 A HN 0.814 nan 8.150 nan 0.000 0.492 254 K N 2.354 122.784 120.400 0.050 0.000 2.350 254 K HA 0.356 4.678 4.320 0.002 0.000 0.279 254 K C -1.229 175.464 176.600 0.156 0.000 1.027 254 K CA 0.055 56.388 56.287 0.077 0.000 0.969 254 K CB 0.487 33.019 32.500 0.054 0.000 0.954 254 K HN 0.514 nan 8.250 nan 0.000 0.474 255 L N 3.674 124.958 121.223 0.100 0.000 2.445 255 L HA 0.149 4.491 4.340 0.002 0.000 0.252 255 L C -0.277 176.602 176.870 0.014 0.000 1.105 255 L CA -0.476 54.417 54.840 0.089 0.000 0.943 255 L CB 1.086 43.215 42.059 0.116 0.000 1.277 255 L HN 0.725 nan 8.230 nan 0.000 0.465 256 D N 1.631 122.020 120.400 -0.018 0.000 2.340 256 D HA 0.227 4.868 4.640 0.002 0.000 0.220 256 D C 0.576 176.846 176.300 -0.051 0.000 1.039 256 D CA 0.701 54.680 54.000 -0.036 0.000 0.866 256 D CB 0.705 41.480 40.800 -0.042 0.000 0.913 256 D HN 0.328 nan 8.370 nan 0.000 0.523 257 I N 0.902 121.441 120.570 -0.053 0.000 2.412 257 I HA 0.319 4.490 4.170 0.002 0.000 0.296 257 I C 0.416 176.513 176.117 -0.034 0.000 0.987 257 I CA -1.139 60.133 61.300 -0.046 0.000 1.180 257 I CB 1.815 39.781 38.000 -0.056 0.000 1.340 257 I HN -0.186 nan 8.210 nan 0.000 0.455 258 A N 4.931 127.729 122.820 -0.037 0.000 2.531 258 A HA 0.236 4.557 4.320 0.002 0.000 0.236 258 A C 0.204 177.803 177.584 0.025 0.000 1.062 258 A CA 0.283 52.244 52.037 -0.127 0.000 0.760 258 A CB -0.485 18.432 19.000 -0.139 0.000 0.995 258 A HN 0.782 nan 8.150 nan 0.000 0.501 259 F N -0.869 119.087 119.950 0.011 0.000 2.988 259 F HA -0.202 4.326 4.527 0.002 0.000 0.287 259 F C 1.261 177.056 175.800 -0.009 0.000 0.781 259 F CA 0.842 58.846 58.000 0.008 0.000 1.221 259 F CB -1.769 37.227 39.000 -0.006 0.000 1.392 259 F HN 0.917 nan 8.300 nan 0.000 0.425 260 G N -0.185 108.672 108.800 0.095 0.000 2.504 260 G HA2 0.546 4.507 3.960 0.002 0.000 0.288 260 G HA3 0.546 4.507 3.960 0.002 0.000 0.288 260 G C -0.320 174.629 174.900 0.082 0.000 1.182 260 G CA 0.297 45.433 45.100 0.061 0.000 0.894 260 G HN 0.316 nan 8.290 nan 0.000 0.521 261 T N -2.129 112.465 114.554 0.067 0.000 2.916 261 T HA 0.322 4.673 4.350 0.002 0.000 0.305 261 T C -1.061 173.761 174.700 0.205 0.000 1.119 261 T CA -0.741 61.407 62.100 0.080 0.000 1.008 261 T CB 1.467 70.237 68.868 -0.163 0.000 1.129 261 T HN 0.596 nan 8.240 nan 0.000 0.480 262 H N 3.773 122.966 119.070 0.206 0.000 2.908 262 H HA 0.222 4.779 4.556 0.002 0.000 0.269 262 H C 0.406 175.883 175.328 0.248 0.000 1.303 262 H CA 0.112 56.305 56.048 0.242 0.000 1.341 262 H CB 0.090 29.915 29.762 0.104 0.000 1.519 262 H HN 0.791 nan 8.280 nan 0.000 0.505 263 H N 3.468 122.438 119.070 -0.167 0.000 2.648 263 H HA 0.067 4.624 4.556 0.002 0.000 0.265 263 H C -0.111 175.148 175.328 -0.114 0.000 0.961 263 H CA 0.030 55.986 56.048 -0.154 0.000 1.185 263 H CB 0.860 30.501 29.762 -0.202 0.000 1.449 263 H HN 0.459 nan 8.280 nan 0.000 0.523 264 T N 2.274 116.709 114.554 -0.198 0.000 2.905 264 T HA -0.041 4.310 4.350 0.002 0.000 0.299 264 T C 0.032 174.694 174.700 -0.063 0.000 1.024 264 T CA 0.643 62.672 62.100 -0.119 0.000 1.151 264 T CB 0.340 69.212 68.868 0.008 0.000 0.987 264 T HN 0.204 nan 8.240 nan 0.000 0.535 265 K N 3.532 123.856 120.400 -0.126 0.000 2.464 265 K HA 0.565 4.886 4.320 0.002 0.000 0.252 265 K C -0.459 176.096 176.600 -0.074 0.000 1.000 265 K CA -0.168 55.990 56.287 -0.215 0.000 0.951 265 K CB 1.210 33.325 32.500 -0.641 0.000 1.183 265 K HN 0.535 nan 8.250 nan 0.000 0.445 266 M N 3.397 123.119 119.600 0.204 0.000 2.421 266 M HA 0.493 4.975 4.480 0.002 0.000 0.287 266 M C -1.899 174.588 176.300 0.312 0.000 1.183 266 M CA -0.538 54.895 55.300 0.222 0.000 0.916 266 M CB 1.719 34.242 32.600 -0.128 0.000 1.701 266 M HN 0.479 nan 8.290 nan 0.000 0.470 267 M N 5.211 124.953 119.600 0.237 0.000 2.383 267 M HA 0.532 5.013 4.480 0.002 0.000 0.325 267 M C -1.486 174.824 176.300 0.017 0.000 1.092 267 M CA -0.672 54.712 55.300 0.140 0.000 0.961 267 M CB 1.967 34.610 32.600 0.072 0.000 1.672 267 M HN 0.566 nan 8.290 nan 0.000 0.438 268 L N 4.854 126.006 121.223 -0.118 0.000 2.287 268 L HA 0.608 4.949 4.340 0.002 0.000 0.287 268 L C -1.088 175.626 176.870 -0.259 0.000 1.022 268 L CA -0.580 54.099 54.840 -0.268 0.000 0.814 268 L CB 1.165 42.819 42.059 -0.676 0.000 1.217 268 L HN 0.651 nan 8.230 nan 0.000 0.420 269 L N 5.140 126.264 121.223 -0.165 0.000 2.345 269 L HA 0.409 4.750 4.340 0.002 0.000 0.274 269 L C -0.695 175.897 176.870 -0.464 0.000 0.999 269 L CA -0.564 54.097 54.840 -0.298 0.000 0.849 269 L CB 1.952 43.779 42.059 -0.386 0.000 1.220 269 L HN 0.396 nan 8.230 nan 0.000 0.422 270 L N 4.186 125.315 121.223 -0.158 0.000 2.276 270 L HA 0.508 4.849 4.340 0.002 0.000 0.286 270 L C -0.898 175.825 176.870 -0.244 0.000 1.061 270 L CA 0.254 55.021 54.840 -0.122 0.000 0.807 270 L CB 0.348 42.455 42.059 0.080 0.000 1.177 270 L HN 0.227 nan 8.230 nan 0.000 0.429 271 Y N 2.123 122.468 120.300 0.075 0.000 2.650 271 Y HA 0.391 4.942 4.550 0.002 0.000 0.331 271 Y C 1.283 177.214 175.900 0.051 0.000 1.082 271 Y CA -0.837 57.278 58.100 0.025 0.000 1.171 271 Y CB 0.891 39.371 38.460 0.033 0.000 1.326 271 Y HN 0.615 nan 8.280 nan 0.000 0.513 272 E N 0.064 120.395 120.200 0.219 0.000 2.106 272 E HA -0.169 4.183 4.350 0.002 0.000 0.192 272 E C 0.834 177.522 176.600 0.146 0.000 0.984 272 E CA 1.582 58.063 56.400 0.136 0.000 0.806 272 E CB 0.145 29.898 29.700 0.089 0.000 0.750 272 E HN 0.673 nan 8.360 nan 0.000 0.458 273 E N -0.660 119.639 120.200 0.165 0.000 2.385 273 E HA 0.135 4.486 4.350 0.002 0.000 0.194 273 E C 0.567 177.288 176.600 0.202 0.000 1.013 273 E CA 0.490 56.966 56.400 0.128 0.000 0.866 273 E CB 1.014 30.738 29.700 0.040 0.000 0.832 273 E HN 0.244 nan 8.360 nan 0.000 0.500 274 G N -0.411 108.588 108.800 0.332 0.000 2.399 274 G HA2 0.324 4.286 3.960 0.002 0.000 0.256 274 G HA3 0.324 4.286 3.960 0.002 0.000 0.256 274 G C -2.093 173.046 174.900 0.399 0.000 1.236 274 G CA -0.716 44.638 45.100 0.423 0.000 0.914 274 G HN 0.049 nan 8.290 nan 0.000 0.482 275 L N 0.067 121.466 121.223 0.294 0.000 2.408 275 L HA 0.933 5.275 4.340 0.002 0.000 0.268 275 L C -0.279 176.686 176.870 0.159 0.000 0.986 275 L CA -0.688 54.184 54.840 0.053 0.000 0.820 275 L CB 2.160 44.040 42.059 -0.297 0.000 1.303 275 L HN 0.816 nan 8.230 nan 0.000 0.411 276 R N 3.159 123.686 120.500 0.045 0.000 2.670 276 R HA 0.864 5.205 4.340 0.002 0.000 0.289 276 R C -1.832 174.502 176.300 0.057 0.000 0.965 276 R CA -0.714 55.407 56.100 0.035 0.000 0.899 276 R CB 2.113 32.517 30.300 0.173 0.000 1.173 276 R HN 0.564 nan 8.270 nan 0.000 0.456 277 V N 4.214 124.179 119.914 0.085 0.000 2.495 277 V HA 0.437 4.559 4.120 0.002 0.000 0.298 277 V C -0.701 175.456 176.094 0.105 0.000 1.031 277 V CA -0.735 61.678 62.300 0.188 0.000 0.871 277 V CB 1.921 34.027 31.823 0.471 0.000 0.988 277 V HN 0.486 nan 8.190 nan 0.000 0.432 278 V N 6.415 126.422 119.914 0.155 0.000 2.444 278 V HA 0.536 4.657 4.120 0.002 0.000 0.294 278 V C -0.356 175.961 176.094 0.372 0.000 1.022 278 V CA -0.369 62.044 62.300 0.187 0.000 0.850 278 V CB 1.713 33.593 31.823 0.096 0.000 0.992 278 V HN 0.689 nan 8.190 nan 0.000 0.426 279 I N 5.916 126.807 120.570 0.535 0.000 2.362 279 I HA 0.630 4.801 4.170 0.002 0.000 0.289 279 I C 0.062 176.511 176.117 0.554 0.000 0.994 279 I CA -0.232 61.372 61.300 0.506 0.000 1.158 279 I CB 1.307 39.590 38.000 0.473 0.000 1.315 279 I HN 0.972 nan 8.210 nan 0.000 0.451 280 H N 1.575 120.800 119.070 0.259 0.000 3.448 280 H HA 0.560 5.118 4.556 0.002 0.000 0.311 280 H C 0.026 175.447 175.328 0.156 0.000 1.666 280 H CA -0.320 55.868 56.048 0.233 0.000 1.221 280 H CB 1.328 31.203 29.762 0.188 0.000 1.749 280 H HN 0.331 nan 8.280 nan 0.000 0.659 281 T N -2.178 112.391 114.554 0.025 0.000 3.058 281 T HA 0.341 4.692 4.350 0.002 0.000 0.278 281 T C -0.240 174.457 174.700 -0.004 0.000 0.974 281 T CA -0.210 61.875 62.100 -0.025 0.000 0.893 281 T CB -0.239 68.691 68.868 0.103 0.000 1.138 281 T HN 0.406 nan 8.240 nan 0.000 0.529 282 S N 2.699 118.347 115.700 -0.087 0.000 2.508 282 S HA 0.450 4.921 4.470 0.002 0.000 0.284 282 S C 0.098 174.696 174.600 -0.004 0.000 1.192 282 S CA -0.858 57.241 58.200 -0.169 0.000 1.070 282 S CB 0.806 63.560 63.200 -0.743 0.000 1.004 282 S HN 0.372 nan 8.310 nan 0.000 0.493 283 N N 1.471 120.132 118.700 -0.066 0.000 2.371 283 N HA 0.124 4.866 4.740 0.002 0.000 0.243 283 N C -0.343 175.271 175.510 0.174 0.000 1.287 283 N CA -0.001 53.039 53.050 -0.015 0.000 0.911 283 N CB 0.446 38.877 38.487 -0.093 0.000 1.142 283 N HN 0.499 nan 8.380 nan 0.000 0.451 284 L N 2.723 123.991 121.223 0.075 0.000 2.648 284 L HA 0.347 4.689 4.340 0.002 0.000 0.238 284 L C 0.179 177.058 176.870 0.014 0.000 1.316 284 L CA -0.121 54.886 54.840 0.278 0.000 1.241 284 L CB -0.856 41.361 42.059 0.263 0.000 1.499 284 L HN 0.322 nan 8.230 nan 0.000 0.411 285 I N -5.116 115.247 120.570 -0.345 0.000 2.865 285 I HA 0.293 4.465 4.170 0.002 0.000 0.302 285 I C 1.221 176.693 176.117 -1.075 0.000 1.140 285 I CA -0.876 60.013 61.300 -0.685 0.000 1.021 285 I CB 1.747 39.579 38.000 -0.280 0.000 1.233 285 I HN 0.139 nan 8.210 nan 0.000 0.427 286 H N 4.242 122.457 119.070 -1.425 0.000 2.319 286 H HA -0.204 4.355 4.556 0.005 0.000 0.297 286 H C 1.793 176.978 175.328 -0.239 0.000 1.097 286 H CA 2.958 58.468 56.048 -0.896 0.000 1.285 286 H CB 0.380 29.826 29.762 -0.527 0.000 1.368 286 H HN 0.874 nan 8.280 nan 0.000 0.495 287 A N 0.571 123.314 122.820 -0.128 0.000 1.978 287 A HA -0.176 4.145 4.320 0.002 0.000 0.220 287 A C 1.998 179.528 177.584 -0.089 0.000 1.170 287 A CA 1.849 53.862 52.037 -0.038 0.000 0.636 287 A CB -0.415 18.586 19.000 0.002 0.000 0.810 287 A HN 0.475 nan 8.150 nan 0.000 0.448 288 D N -2.370 117.945 120.400 -0.141 0.000 2.348 288 D HA -0.048 4.593 4.640 0.002 0.000 0.216 288 D C 0.679 176.820 176.300 -0.265 0.000 0.970 288 D CA 0.745 54.592 54.000 -0.255 0.000 0.889 288 D CB -0.104 40.489 40.800 -0.346 0.000 0.912 288 D HN 0.751 nan 8.370 nan 0.000 0.524 289 W N -1.453 119.787 121.300 -0.100 0.000 2.862 289 W HA 0.217 4.878 4.660 0.002 0.000 0.376 289 W C 1.617 178.183 176.519 0.079 0.000 1.028 289 W CA -0.440 56.932 57.345 0.046 0.000 1.757 289 W CB -0.010 29.552 29.460 0.169 0.000 1.128 289 W HN 0.016 nan 8.180 nan 0.000 0.566 290 H N 0.375 119.441 119.070 -0.006 0.000 2.315 290 H HA 0.174 4.732 4.556 0.003 0.000 0.318 290 H C 1.103 176.417 175.328 -0.024 0.000 1.068 290 H CA 1.687 57.687 56.048 -0.081 0.000 1.465 290 H CB 0.287 29.901 29.762 -0.247 0.000 1.475 290 H HN -0.002 nan 8.280 nan 0.000 0.597 291 Q N 0.250 119.939 119.800 -0.184 0.000 2.089 291 Q HA 0.253 4.595 4.340 0.002 0.000 0.248 291 Q C -0.717 175.193 176.000 -0.150 0.000 0.828 291 Q CA -0.174 55.490 55.803 -0.231 0.000 1.102 291 Q CB 1.485 30.048 28.738 -0.292 0.000 1.221 291 Q HN 0.237 nan 8.270 nan 0.000 0.455 292 K N 0.430 120.751 120.400 -0.133 0.000 2.185 292 K HA 0.460 4.781 4.320 0.002 0.000 0.240 292 K C -0.342 176.178 176.600 -0.133 0.000 0.983 292 K CA -0.614 55.578 56.287 -0.158 0.000 0.873 292 K CB 1.649 34.044 32.500 -0.176 0.000 1.118 292 K HN -0.177 nan 8.250 nan 0.000 0.441 293 T N 2.985 117.448 114.554 -0.152 0.000 2.727 293 T HA 0.157 4.508 4.350 0.002 0.000 0.298 293 T C -0.442 174.216 174.700 -0.071 0.000 0.942 293 T CA -0.487 61.567 62.100 -0.077 0.000 0.997 293 T CB 0.418 69.299 68.868 0.021 0.000 0.917 293 T HN 0.264 nan 8.240 nan 0.000 0.487 294 Q N 1.537 121.302 119.800 -0.058 0.000 2.387 294 Q HA 0.647 4.989 4.340 0.002 0.000 0.273 294 Q C -0.014 176.010 176.000 0.040 0.000 1.089 294 Q CA -0.895 54.889 55.803 -0.032 0.000 0.824 294 Q CB 2.668 31.288 28.738 -0.197 0.000 1.367 294 Q HN 0.757 nan 8.270 nan 0.000 0.443 295 G N 0.720 109.624 108.800 0.173 0.000 2.420 295 G HA2 0.754 4.716 3.960 0.002 0.000 0.331 295 G HA3 0.754 4.716 3.960 0.002 0.000 0.331 295 G C -0.775 174.349 174.900 0.374 0.000 1.168 295 G CA -0.444 44.848 45.100 0.320 0.000 0.936 295 G HN 0.431 nan 8.290 nan 0.000 0.479 296 I N 0.359 121.178 120.570 0.415 0.000 2.534 296 I HA 0.315 4.486 4.170 0.002 0.000 0.288 296 I C -1.435 175.101 176.117 0.698 0.000 1.077 296 I CA -0.607 60.983 61.300 0.483 0.000 1.051 296 I CB 2.707 40.895 38.000 0.314 0.000 1.234 296 I HN 0.595 nan 8.210 nan 0.000 0.425 297 W N 8.152 129.774 121.300 0.536 0.000 2.429 297 W HA 0.692 5.354 4.660 0.002 0.000 0.314 297 W C -1.811 174.946 176.519 0.398 0.000 1.062 297 W CA -0.718 56.952 57.345 0.542 0.000 1.211 297 W CB 0.988 30.732 29.460 0.474 0.000 1.305 297 W HN 0.270 nan 8.180 nan 0.000 0.476 298 L N 7.198 128.147 121.223 -0.456 0.000 2.298 298 L HA 0.319 4.660 4.340 0.002 0.000 0.284 298 L C 0.863 177.015 176.870 -1.197 0.000 1.013 298 L CA -0.889 53.596 54.840 -0.591 0.000 0.824 298 L CB 1.315 43.297 42.059 -0.128 0.000 1.221 298 L HN 0.616 nan 8.230 nan 0.000 0.418 299 S N 3.797 118.704 115.700 -1.322 0.000 2.589 299 S HA 0.409 4.880 4.470 0.002 0.000 0.265 299 S C -2.347 171.881 174.600 -0.620 0.000 1.342 299 S CA -1.004 56.565 58.200 -1.052 0.000 1.005 299 S CB 0.469 63.269 63.200 -0.666 0.000 0.909 299 S HN 0.317 nan 8.310 nan 0.000 0.555 300 P HA 0.202 nan 4.420 nan 0.000 0.273 300 P C -0.500 176.474 177.300 -0.542 0.000 1.250 300 P CA -0.700 62.159 63.100 -0.402 0.000 0.793 300 P CB 0.168 31.722 31.700 -0.243 0.000 1.011 301 L N 2.122 123.178 121.223 -0.278 0.000 2.433 301 L HA 0.184 4.525 4.340 0.002 0.000 0.275 301 L C -0.990 175.849 176.870 -0.052 0.000 1.128 301 L CA -0.014 54.740 54.840 -0.143 0.000 0.875 301 L CB -1.208 40.816 42.059 -0.059 0.000 1.171 301 L HN 0.132 nan 8.230 nan 0.000 0.463 302 Y N 7.105 127.495 120.300 0.150 0.000 2.365 302 Y HA 0.462 5.013 4.550 0.002 0.000 0.340 302 Y C -1.948 174.108 175.900 0.260 0.000 1.016 302 Y CA -2.912 55.298 58.100 0.183 0.000 1.196 302 Y CB 0.089 38.671 38.460 0.203 0.000 1.167 302 Y HN 0.568 nan 8.280 nan 0.000 0.509 303 P HA 0.203 nan 4.420 nan 0.000 0.276 303 P C -0.355 177.036 177.300 0.152 0.000 1.244 303 P CA -0.770 62.468 63.100 0.229 0.000 0.801 303 P CB 0.986 32.765 31.700 0.131 0.000 1.006 304 R N 1.516 121.996 120.500 -0.033 0.000 2.543 304 R HA 0.279 4.620 4.340 0.002 0.000 0.277 304 R C 0.122 176.342 176.300 -0.133 0.000 1.074 304 R CA -0.502 55.403 56.100 -0.326 0.000 1.076 304 R CB -0.153 29.974 30.300 -0.289 0.000 0.993 304 R HN 0.456 nan 8.270 nan 0.000 0.459 305 I N 3.356 123.849 120.570 -0.129 0.000 2.556 305 I HA 0.033 4.205 4.170 0.002 0.000 0.284 305 I C 0.607 176.689 176.117 -0.058 0.000 1.114 305 I CA -0.020 61.249 61.300 -0.051 0.000 1.418 305 I CB 1.259 39.245 38.000 -0.023 0.000 1.394 305 I HN 0.680 nan 8.210 nan 0.000 0.552 306 A N 4.854 127.650 122.820 -0.040 0.000 2.515 306 A HA 0.289 4.611 4.320 0.002 0.000 0.263 306 A C 0.514 178.058 177.584 -0.065 0.000 1.096 306 A CA 0.114 52.124 52.037 -0.044 0.000 0.769 306 A CB -0.692 18.291 19.000 -0.029 0.000 1.040 306 A HN 0.874 nan 8.150 nan 0.000 0.505 307 D N 1.205 121.568 120.400 -0.063 0.000 2.506 307 D HA 0.473 5.114 4.640 0.002 0.000 0.234 307 D C 1.530 177.770 176.300 -0.100 0.000 1.143 307 D CA 0.791 54.746 54.000 -0.075 0.000 0.871 307 D CB 0.256 41.024 40.800 -0.054 0.000 1.190 307 D HN 2.145 nan 8.370 nan 0.000 0.459 308 G N 0.452 109.159 108.800 -0.155 0.000 2.399 308 G HA2 -0.186 3.776 3.960 0.002 0.000 0.216 308 G HA3 -0.186 3.776 3.960 0.002 0.000 0.216 308 G C 1.092 175.717 174.900 -0.458 0.000 1.096 308 G CA 0.809 45.782 45.100 -0.212 0.000 0.650 308 G HN 1.270 nan 8.290 nan 0.000 0.512 309 T N 2.200 116.566 114.554 -0.313 0.000 2.856 309 T HA 0.500 4.852 4.350 0.002 0.000 0.306 309 T C 0.034 174.461 174.700 -0.455 0.000 1.062 309 T CA 0.272 62.190 62.100 -0.303 0.000 1.083 309 T CB 0.066 68.884 68.868 -0.083 0.000 0.984 309 T HN 0.391 nan 8.240 nan 0.000 0.542 310 H N 4.024 123.104 119.070 0.016 0.000 2.418 310 H HA 0.335 4.893 4.556 0.002 0.000 0.238 310 H C -0.256 175.087 175.328 0.024 0.000 1.403 310 H CA -0.712 55.347 56.048 0.018 0.000 1.419 310 H CB 0.220 29.991 29.762 0.015 0.000 1.463 310 H HN 0.505 nan 8.280 nan 0.000 0.515 311 K N -0.494 119.961 120.400 0.092 0.000 2.385 311 K HA 0.400 4.722 4.320 0.002 0.000 0.248 311 K C 0.787 177.432 176.600 0.076 0.000 0.955 311 K CA -0.858 55.480 56.287 0.084 0.000 0.816 311 K CB 1.987 34.527 32.500 0.068 0.000 1.250 311 K HN 0.146 nan 8.250 nan 0.000 0.434 312 S N 0.803 116.550 115.700 0.078 0.000 2.406 312 S HA 0.021 4.492 4.470 0.002 0.000 0.228 312 S C 1.567 176.217 174.600 0.083 0.000 1.020 312 S CA 0.647 58.896 58.200 0.082 0.000 0.965 312 S CB -0.775 62.471 63.200 0.078 0.000 0.798 312 S HN 1.275 nan 8.310 nan 0.000 0.488 313 G N 0.764 109.607 108.800 0.072 0.000 2.168 313 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 313 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 313 G C -0.138 174.798 174.900 0.059 0.000 0.997 313 G CA 0.518 45.657 45.100 0.064 0.000 0.708 313 G HN 0.767 nan 8.290 nan 0.000 0.520 314 E N 0.658 120.903 120.200 0.075 0.000 2.319 314 E HA 0.662 5.013 4.350 0.002 0.000 0.268 314 E C 0.655 177.310 176.600 0.092 0.000 1.050 314 E CA 0.144 56.599 56.400 0.092 0.000 0.878 314 E CB 0.986 30.754 29.700 0.115 0.000 1.066 314 E HN 0.551 nan 8.360 nan 0.000 0.406 315 S N 3.172 118.930 115.700 0.097 0.000 2.690 315 S HA 0.490 4.961 4.470 0.002 0.000 0.291 315 S C -1.803 172.798 174.600 0.000 0.000 1.138 315 S CA -1.262 56.965 58.200 0.046 0.000 1.013 315 S CB 1.218 64.432 63.200 0.024 0.000 1.053 315 S HN 0.459 nan 8.310 nan 0.000 0.539 316 P HA -0.052 nan 4.420 nan 0.000 0.221 316 P C 1.244 178.301 177.300 -0.406 0.000 1.145 316 P CA 1.442 64.441 63.100 -0.169 0.000 0.795 316 P CB -0.600 31.029 31.700 -0.119 0.000 0.775 317 T N -5.770 108.529 114.554 -0.425 0.000 3.129 317 T HA 0.026 4.377 4.350 0.002 0.000 0.251 317 T C 0.554 175.073 174.700 -0.302 0.000 1.117 317 T CA -0.040 61.632 62.100 -0.714 0.000 1.034 317 T CB -1.266 66.898 68.868 -1.172 0.000 0.968 317 T HN 0.275 nan 8.240 nan 0.000 0.526 318 H N -1.534 117.513 119.070 -0.038 0.000 2.936 318 H HA -0.191 4.366 4.556 0.002 0.000 0.276 318 H C 0.618 175.972 175.328 0.043 0.000 1.216 318 H CA 0.348 56.410 56.048 0.024 0.000 1.132 318 H CB -2.242 27.543 29.762 0.039 0.000 1.303 318 H HN 0.443 nan 8.280 nan 0.000 0.370 319 F N 1.779 121.728 119.950 -0.002 0.000 2.161 319 F HA -0.205 4.324 4.527 0.002 0.000 0.300 319 F C 2.410 178.216 175.800 0.011 0.000 1.089 319 F CA 2.278 60.268 58.000 -0.018 0.000 1.282 319 F CB -0.039 38.934 39.000 -0.044 0.000 1.010 319 F HN 0.184 nan 8.300 nan 0.000 0.485 320 K N 0.206 120.697 120.400 0.150 0.000 2.001 320 K HA -0.141 4.180 4.320 0.002 0.000 0.208 320 K C 2.274 178.849 176.600 -0.041 0.000 1.048 320 K CA 1.274 57.583 56.287 0.037 0.000 0.932 320 K CB -0.494 32.034 32.500 0.045 0.000 0.715 320 K HN 0.264 nan 8.250 nan 0.000 0.437 321 A N 1.399 124.216 122.820 -0.005 0.000 1.908 321 A HA -0.212 4.110 4.320 0.002 0.000 0.218 321 A C 1.739 179.305 177.584 -0.031 0.000 1.181 321 A CA 1.998 54.024 52.037 -0.018 0.000 0.627 321 A CB -0.897 18.087 19.000 -0.026 0.000 0.818 321 A HN 0.571 nan 8.150 nan 0.000 0.445 322 N N -0.665 118.002 118.700 -0.056 0.000 2.166 322 N HA -0.126 4.615 4.740 0.002 0.000 0.186 322 N C 1.636 177.103 175.510 -0.071 0.000 1.019 322 N CA 1.183 54.189 53.050 -0.074 0.000 0.856 322 N CB -0.185 38.243 38.487 -0.098 0.000 0.993 322 N HN 0.398 nan 8.380 nan 0.000 0.426 323 L N 1.373 122.458 121.223 -0.229 0.000 2.109 323 L HA 0.024 4.365 4.340 0.002 0.000 0.207 323 L C 1.772 178.667 176.870 0.042 0.000 1.086 323 L CA 1.247 55.980 54.840 -0.177 0.000 0.760 323 L CB -0.310 41.531 42.059 -0.364 0.000 0.910 323 L HN 0.172 nan 8.230 nan 0.000 0.437 324 I N -1.185 119.385 120.570 0.000 0.000 2.286 324 I HA -0.278 3.894 4.170 0.002 0.000 0.248 324 I C 2.344 178.541 176.117 0.133 0.000 1.115 324 I CA 1.228 62.550 61.300 0.037 0.000 1.392 324 I CB -0.365 37.588 38.000 -0.078 0.000 1.065 324 I HN 0.212 nan 8.210 nan 0.000 0.418 325 S N 0.040 115.830 115.700 0.151 0.000 2.356 325 S HA -0.244 4.227 4.470 0.002 0.000 0.223 325 S C 1.953 176.795 174.600 0.403 0.000 1.032 325 S CA 1.338 59.681 58.200 0.238 0.000 1.005 325 S CB -0.493 62.809 63.200 0.171 0.000 0.867 325 S HN 0.447 nan 8.310 nan 0.000 0.449 326 Y N 2.372 122.883 120.300 0.351 0.000 2.114 326 Y HA -0.171 4.380 4.550 0.002 0.000 0.282 326 Y C 1.880 177.996 175.900 0.359 0.000 1.165 326 Y CA 1.477 59.791 58.100 0.357 0.000 1.148 326 Y CB -0.468 38.139 38.460 0.245 0.000 0.972 326 Y HN 0.154 nan 8.280 nan 0.000 0.504 327 L N -1.127 120.265 121.223 0.280 0.000 2.093 327 L HA -0.207 4.135 4.340 0.002 0.000 0.208 327 L C 2.302 179.315 176.870 0.238 0.000 1.085 327 L CA 1.678 56.654 54.840 0.228 0.000 0.755 327 L CB -0.982 41.203 42.059 0.210 0.000 0.904 327 L HN 0.191 nan 8.230 nan 0.000 0.435 328 T N 0.237 114.915 114.554 0.207 0.000 2.803 328 T HA -0.177 4.174 4.350 0.002 0.000 0.269 328 T C 1.932 176.740 174.700 0.181 0.000 1.052 328 T CA 1.293 63.505 62.100 0.187 0.000 1.136 328 T CB -0.206 68.766 68.868 0.174 0.000 0.864 328 T HN 0.454 nan 8.240 nan 0.000 0.467 329 A N -0.007 122.904 122.820 0.152 0.000 2.178 329 A HA -0.032 4.289 4.320 0.002 0.000 0.218 329 A C 1.768 179.389 177.584 0.062 0.000 1.157 329 A CA 0.969 53.037 52.037 0.052 0.000 0.689 329 A CB -0.780 18.131 19.000 -0.149 0.000 0.787 329 A HN 0.577 nan 8.150 nan 0.000 0.465 330 Y N -1.314 118.999 120.300 0.023 0.000 2.457 330 Y HA 0.015 4.566 4.550 0.002 0.000 0.292 330 Y C 1.152 177.083 175.900 0.051 0.000 1.125 330 Y CA 0.631 58.773 58.100 0.071 0.000 1.254 330 Y CB -0.366 38.115 38.460 0.036 0.000 1.012 330 Y HN 0.495 nan 8.280 nan 0.000 0.555 331 N N -0.586 118.237 118.700 0.206 0.000 2.740 331 N HA -0.181 4.560 4.740 0.002 0.000 0.248 331 N C -1.020 174.561 175.510 0.118 0.000 1.062 331 N CA 0.496 53.626 53.050 0.134 0.000 0.704 331 N CB -0.798 37.746 38.487 0.096 0.000 0.968 331 N HN 0.315 nan 8.380 nan 0.000 0.547 332 A N -0.066 122.830 122.820 0.127 0.000 2.331 332 A HA 0.651 4.972 4.320 0.002 0.000 0.320 332 A C -1.227 176.398 177.584 0.068 0.000 1.138 332 A CA -1.325 50.761 52.037 0.082 0.000 0.790 332 A CB 1.191 20.227 19.000 0.060 0.000 1.206 332 A HN 0.090 nan 8.150 nan 0.000 0.470 333 P HA -0.221 nan 4.420 nan 0.000 0.215 333 P C 1.673 179.004 177.300 0.050 0.000 1.157 333 P CA 2.353 65.481 63.100 0.046 0.000 0.874 333 P CB -0.033 31.686 31.700 0.033 0.000 0.790 334 S N -0.760 114.968 115.700 0.046 0.000 2.423 334 S HA -0.072 4.399 4.470 0.002 0.000 0.231 334 S C 1.995 176.683 174.600 0.146 0.000 1.014 334 S CA 0.884 59.126 58.200 0.068 0.000 0.965 334 S CB -1.458 61.768 63.200 0.045 0.000 0.785 334 S HN 0.093 nan 8.310 nan 0.000 0.495 335 L N 0.110 121.403 121.223 0.117 0.000 2.375 335 L HA 0.210 4.551 4.340 0.002 0.000 0.215 335 L C 2.646 179.639 176.870 0.205 0.000 1.108 335 L CA 0.625 55.579 54.840 0.190 0.000 0.830 335 L CB -0.362 41.726 42.059 0.047 0.000 0.959 335 L HN 0.233 nan 8.230 nan 0.000 0.457 336 K N 0.896 121.378 120.400 0.136 0.000 2.103 336 K HA -0.193 4.128 4.320 0.002 0.000 0.207 336 K C 1.923 178.586 176.600 0.105 0.000 1.048 336 K CA 1.447 57.808 56.287 0.124 0.000 0.930 336 K CB -0.065 32.489 32.500 0.090 0.000 0.716 336 K HN 0.179 nan 8.250 nan 0.000 0.444 337 E N -0.893 119.340 120.200 0.055 0.000 2.110 337 E HA -0.195 4.157 4.350 0.002 0.000 0.193 337 E C 2.082 178.606 176.600 -0.127 0.000 0.988 337 E CA 1.258 57.620 56.400 -0.064 0.000 0.804 337 E CB -0.407 29.204 29.700 -0.148 0.000 0.745 337 E HN 0.486 nan 8.360 nan 0.000 0.458 338 W N 0.916 122.254 121.300 0.063 0.000 2.436 338 W HA 0.054 4.715 4.660 0.002 0.000 0.284 338 W C 2.270 178.837 176.519 0.080 0.000 1.225 338 W CA 0.152 57.542 57.345 0.075 0.000 1.271 338 W CB -0.274 29.245 29.460 0.099 0.000 1.114 338 W HN -0.023 nan 8.180 nan 0.000 0.559 339 I N 0.238 120.976 120.570 0.281 0.000 2.226 339 I HA -0.324 3.848 4.170 0.002 0.000 0.245 339 I C 1.877 178.114 176.117 0.201 0.000 1.100 339 I CA 1.438 62.849 61.300 0.185 0.000 1.374 339 I CB -0.444 37.664 38.000 0.179 0.000 1.057 339 I HN -0.115 nan 8.210 nan 0.000 0.413 340 D N 0.256 120.784 120.400 0.213 0.000 2.144 340 D HA -0.133 4.509 4.640 0.002 0.000 0.199 340 D C 2.356 178.768 176.300 0.186 0.000 0.984 340 D CA 1.033 55.168 54.000 0.225 0.000 0.834 340 D CB -0.312 40.552 40.800 0.106 0.000 0.955 340 D HN 0.138 nan 8.370 nan 0.000 0.465 341 V N 1.160 121.140 119.914 0.111 0.000 2.255 341 V HA -0.237 3.885 4.120 0.002 0.000 0.247 341 V C 2.516 178.771 176.094 0.269 0.000 1.051 341 V CA 1.248 63.629 62.300 0.136 0.000 1.018 341 V CB -0.378 31.424 31.823 -0.034 0.000 0.641 341 V HN 0.172 nan 8.190 nan 0.000 0.445 342 I N -0.988 119.706 120.570 0.206 0.000 2.226 342 I HA -0.259 3.913 4.170 0.002 0.000 0.245 342 I C 2.517 178.724 176.117 0.150 0.000 1.100 342 I CA 1.418 62.810 61.300 0.153 0.000 1.374 342 I CB -0.647 37.398 38.000 0.075 0.000 1.057 342 I HN 0.382 nan 8.210 nan 0.000 0.413 343 H N 1.394 120.554 119.070 0.150 0.000 2.390 343 H HA -0.131 4.426 4.556 0.002 0.000 0.298 343 H C 1.846 177.237 175.328 0.104 0.000 1.106 343 H CA 1.160 57.272 56.048 0.108 0.000 1.297 343 H CB -0.022 29.788 29.762 0.080 0.000 1.375 343 H HN 0.197 nan 8.280 nan 0.000 0.509 344 K N 0.843 121.402 120.400 0.264 0.000 2.486 344 K HA 0.015 4.336 4.320 0.002 0.000 0.194 344 K C 0.121 176.709 176.600 -0.019 0.000 1.033 344 K CA 0.271 56.626 56.287 0.113 0.000 1.004 344 K CB -0.068 32.468 32.500 0.060 0.000 0.798 344 K HN 0.423 nan 8.250 nan 0.000 0.495 345 H N -0.468 118.655 119.070 0.088 0.000 2.567 345 H HA 0.216 4.773 4.556 0.002 0.000 0.345 345 H C -0.674 174.679 175.328 0.042 0.000 1.169 345 H CA -0.947 55.151 56.048 0.084 0.000 1.227 345 H CB 1.185 31.022 29.762 0.126 0.000 1.607 345 H HN -0.178 nan 8.280 nan 0.000 0.534 346 D N 1.768 122.265 120.400 0.161 0.000 2.396 346 D HA 0.106 4.747 4.640 0.002 0.000 0.225 346 D C -0.386 175.939 176.300 0.042 0.000 1.121 346 D CA -0.260 53.798 54.000 0.097 0.000 0.853 346 D CB 0.572 41.437 40.800 0.109 0.000 1.043 346 D HN 0.307 nan 8.370 nan 0.000 0.500 347 L N 3.047 124.197 121.223 -0.122 0.000 2.818 347 L HA 0.086 4.427 4.340 0.002 0.000 0.243 347 L C 2.164 179.021 176.870 -0.022 0.000 1.185 347 L CA 0.076 54.681 54.840 -0.392 0.000 0.988 347 L CB -0.140 41.599 42.059 -0.532 0.000 1.292 347 L HN 0.407 nan 8.230 nan 0.000 0.519 348 S N -1.368 114.369 115.700 0.061 0.000 2.440 348 S HA -0.141 4.330 4.470 0.002 0.000 0.238 348 S C 1.576 176.231 174.600 0.092 0.000 1.010 348 S CA 0.944 59.190 58.200 0.076 0.000 0.972 348 S CB -0.137 63.106 63.200 0.073 0.000 0.774 348 S HN 0.412 nan 8.310 nan 0.000 0.501 349 E N 1.546 121.835 120.200 0.147 0.000 2.482 349 E HA 0.074 4.425 4.350 0.002 0.000 0.196 349 E C 0.091 176.768 176.600 0.128 0.000 1.047 349 E CA 0.236 56.715 56.400 0.132 0.000 0.869 349 E CB -0.473 29.313 29.700 0.144 0.000 0.836 349 E HN 0.514 nan 8.360 nan 0.000 0.520 350 T N 3.380 118.022 114.554 0.147 0.000 2.871 350 T HA -0.015 4.336 4.350 0.002 0.000 0.296 350 T C 0.945 175.631 174.700 -0.023 0.000 0.998 350 T CA 0.117 62.258 62.100 0.069 0.000 1.162 350 T CB 0.095 68.910 68.868 -0.089 0.000 0.947 350 T HN 0.217 nan 8.240 nan 0.000 0.536 351 N N 1.335 120.043 118.700 0.013 0.000 2.234 351 N HA 0.158 4.899 4.740 0.002 0.000 0.227 351 N C -0.085 175.383 175.510 -0.070 0.000 1.151 351 N CA -0.464 52.578 53.050 -0.014 0.000 0.865 351 N CB 0.009 38.551 38.487 0.091 0.000 1.066 351 N HN 0.463 nan 8.380 nan 0.000 0.515 352 V N -3.190 116.579 119.914 -0.242 0.000 3.019 352 V HA 0.662 4.783 4.120 0.002 0.000 0.317 352 V C -1.017 174.854 176.094 -0.372 0.000 1.094 352 V CA -1.230 60.859 62.300 -0.352 0.000 1.000 352 V CB 1.098 32.468 31.823 -0.754 0.000 1.060 352 V HN -0.022 nan 8.190 nan 0.000 0.443 353 Y N 1.690 121.897 120.300 -0.154 0.000 2.330 353 Y HA 0.651 5.202 4.550 0.002 0.000 0.336 353 Y C 0.010 175.881 175.900 -0.047 0.000 1.036 353 Y CA -0.596 57.475 58.100 -0.048 0.000 1.125 353 Y CB 1.788 40.198 38.460 -0.084 0.000 1.194 353 Y HN 0.689 nan 8.280 nan 0.000 0.469 354 L N 5.203 126.517 121.223 0.153 0.000 2.360 354 L HA 0.354 4.695 4.340 0.002 0.000 0.276 354 L C -0.734 176.139 176.870 0.006 0.000 1.121 354 L CA 0.237 55.078 54.840 0.001 0.000 0.845 354 L CB -0.080 41.838 42.059 -0.235 0.000 1.143 354 L HN 0.489 nan 8.230 nan 0.000 0.452 355 I N 5.538 126.104 120.570 -0.007 0.000 2.390 355 I HA 0.432 4.603 4.170 0.002 0.000 0.283 355 I C 0.447 176.577 176.117 0.021 0.000 1.016 355 I CA -0.388 60.928 61.300 0.026 0.000 1.151 355 I CB 1.294 39.323 38.000 0.048 0.000 1.293 355 I HN 0.726 nan 8.210 nan 0.000 0.458 356 G N 3.558 112.444 108.800 0.143 0.000 2.473 356 G HA2 0.683 4.644 3.960 0.002 0.000 0.321 356 G HA3 0.683 4.644 3.960 0.002 0.000 0.321 356 G C -1.059 174.006 174.900 0.274 0.000 1.200 356 G CA -0.389 44.824 45.100 0.188 0.000 0.963 356 G HN 0.478 nan 8.290 nan 0.000 0.483 357 S N -0.744 115.001 115.700 0.075 0.000 2.521 357 S HA 0.777 5.248 4.470 0.002 0.000 0.295 357 S C -0.445 173.982 174.600 -0.288 0.000 1.098 357 S CA -0.560 57.600 58.200 -0.067 0.000 0.999 357 S CB 1.996 65.119 63.200 -0.128 0.000 1.034 357 S HN 0.761 nan 8.310 nan 0.000 0.483 358 T N 2.603 116.751 114.554 -0.678 0.000 2.903 358 T HA 0.608 4.959 4.350 0.002 0.000 0.299 358 T C -3.077 171.256 174.700 -0.612 0.000 1.093 358 T CA -2.237 59.308 62.100 -0.925 0.000 1.002 358 T CB 1.308 69.414 68.868 -1.271 0.000 1.127 358 T HN 0.176 nan 8.240 nan 0.000 0.488 359 P HA 0.522 nan 4.420 nan 0.000 0.267 359 P C -0.071 177.104 177.300 -0.208 0.000 1.205 359 P CA 0.509 63.394 63.100 -0.359 0.000 0.765 359 P CB 0.673 32.135 31.700 -0.398 0.000 0.828 360 G N 2.281 110.942 108.800 -0.232 0.000 2.327 360 G HA2 0.292 4.254 3.960 0.002 0.000 0.291 360 G HA3 0.292 4.254 3.960 0.002 0.000 0.291 360 G C -1.748 172.661 174.900 -0.818 0.000 1.290 360 G CA -0.898 43.820 45.100 -0.636 0.000 0.857 360 G HN 0.384 nan 8.290 nan 0.000 0.520 361 R N -0.204 119.705 120.500 -0.985 0.000 2.435 361 R HA 0.509 4.851 4.340 0.002 0.000 0.308 361 R C -1.445 174.430 176.300 -0.709 0.000 0.975 361 R CA -0.413 55.318 56.100 -0.615 0.000 0.867 361 R CB 1.213 31.330 30.300 -0.305 0.000 1.171 361 R HN 0.261 nan 8.270 nan 0.000 0.470 362 F N 2.138 122.079 119.950 -0.014 0.000 2.411 362 F HA 0.382 4.910 4.527 0.002 0.000 0.352 362 F C 0.577 176.336 175.800 -0.069 0.000 1.123 362 F CA -0.614 57.382 58.000 -0.006 0.000 1.044 362 F CB 1.486 40.525 39.000 0.064 0.000 1.135 362 F HN 0.224 nan 8.300 nan 0.000 0.461 363 Q N 1.162 121.010 119.800 0.080 0.000 2.445 363 Q HA 0.742 5.084 4.340 0.002 0.000 0.281 363 Q C 0.569 176.578 176.000 0.016 0.000 1.101 363 Q CA -0.826 54.982 55.803 0.009 0.000 0.833 363 Q CB 2.330 31.061 28.738 -0.011 0.000 1.416 363 Q HN 0.843 nan 8.270 nan 0.000 0.451 364 G N 1.041 109.836 108.800 -0.008 0.000 2.583 364 G HA2 -0.411 3.550 3.960 0.002 0.000 0.292 364 G HA3 -0.411 3.550 3.960 0.002 0.000 0.292 364 G C 0.871 175.767 174.900 -0.008 0.000 1.203 364 G CA 0.593 45.691 45.100 -0.004 0.000 0.987 364 G HN 0.907 nan 8.290 nan 0.000 0.554 365 S N -0.435 115.262 115.700 -0.005 0.000 2.406 365 S HA -0.049 4.422 4.470 0.002 0.000 0.228 365 S C 2.070 176.645 174.600 -0.040 0.000 1.020 365 S CA 1.835 60.022 58.200 -0.020 0.000 0.965 365 S CB -0.260 62.928 63.200 -0.021 0.000 0.798 365 S HN 0.742 nan 8.310 nan 0.000 0.488 366 Q N 1.015 120.810 119.800 -0.009 0.000 2.364 366 Q HA -0.009 4.332 4.340 0.002 0.000 0.209 366 Q C 2.048 178.021 176.000 -0.046 0.000 0.977 366 Q CA 0.795 56.591 55.803 -0.011 0.000 0.885 366 Q CB -0.231 28.605 28.738 0.163 0.000 0.941 366 Q HN 0.597 nan 8.270 nan 0.000 0.464 367 K N 0.720 121.102 120.400 -0.031 0.000 2.152 367 K HA -0.178 4.144 4.320 0.002 0.000 0.206 367 K C 0.755 177.275 176.600 -0.133 0.000 1.048 367 K CA 1.314 57.534 56.287 -0.111 0.000 0.933 367 K CB 0.214 32.596 32.500 -0.196 0.000 0.721 367 K HN 0.169 nan 8.250 nan 0.000 0.447 368 D N 0.084 120.430 120.400 -0.091 0.000 2.340 368 D HA -0.035 4.606 4.640 0.002 0.000 0.220 368 D C 1.104 177.252 176.300 -0.253 0.000 1.039 368 D CA 0.270 54.229 54.000 -0.069 0.000 0.866 368 D CB 0.010 40.781 40.800 -0.049 0.000 0.913 368 D HN 0.164 nan 8.370 nan 0.000 0.523 369 N N -0.029 118.373 118.700 -0.497 0.000 2.188 369 N HA -0.089 4.652 4.740 0.002 0.000 0.184 369 N C 0.190 174.984 175.510 -1.193 0.000 1.018 369 N CA 0.789 53.214 53.050 -1.042 0.000 0.858 369 N CB 0.194 37.758 38.487 -1.538 0.000 0.989 369 N HN 0.312 nan 8.380 nan 0.000 0.426 370 W N -1.045 120.098 121.300 -0.261 0.000 3.017 370 W HA 0.599 5.260 4.660 0.003 0.000 0.341 370 W C 1.013 177.490 176.519 -0.071 0.000 1.180 370 W CA -0.715 56.497 57.345 -0.221 0.000 1.097 370 W CB 0.092 29.290 29.460 -0.437 0.000 1.468 370 W HN 0.132 nan 8.180 nan 0.000 0.584 371 G N 0.780 109.752 108.800 0.287 0.000 2.574 371 G HA2 -0.467 3.494 3.960 0.002 0.000 0.282 371 G HA3 -0.467 3.494 3.960 0.002 0.000 0.282 371 G C 0.549 175.755 174.900 0.510 0.000 1.257 371 G CA 1.316 46.621 45.100 0.342 0.000 0.956 371 G HN 1.284 nan 8.290 nan 0.000 0.560 372 H N -1.358 118.118 119.070 0.676 0.000 2.491 372 H HA 0.272 4.829 4.556 0.002 0.000 0.290 372 H C 2.252 177.653 175.328 0.123 0.000 1.050 372 H CA 1.842 58.118 56.048 0.380 0.000 1.309 372 H CB -0.251 29.636 29.762 0.209 0.000 1.392 372 H HN 0.356 nan 8.280 nan 0.000 0.554 373 F N 1.004 120.789 119.950 -0.274 0.000 2.234 373 F HA 0.010 4.539 4.527 0.002 0.000 0.299 373 F C 2.690 178.407 175.800 -0.137 0.000 1.087 373 F CA 1.168 59.052 58.000 -0.194 0.000 1.340 373 F CB -0.208 38.667 39.000 -0.209 0.000 1.031 373 F HN 0.162 nan 8.300 nan 0.000 0.500 374 R N 0.836 121.371 120.500 0.058 0.000 2.070 374 R HA -0.174 4.167 4.340 0.002 0.000 0.233 374 R C 2.089 178.336 176.300 -0.087 0.000 1.137 374 R CA 1.615 57.692 56.100 -0.039 0.000 0.945 374 R CB -1.234 29.051 30.300 -0.025 0.000 0.845 374 R HN 0.280 nan 8.270 nan 0.000 0.430 375 L N 1.171 122.361 121.223 -0.056 0.000 2.012 375 L HA -0.160 4.181 4.340 0.002 0.000 0.210 375 L C 2.254 178.934 176.870 -0.318 0.000 1.073 375 L CA 2.243 56.960 54.840 -0.206 0.000 0.748 375 L CB -0.766 41.167 42.059 -0.211 0.000 0.891 375 L HN 0.334 nan 8.230 nan 0.000 0.431 376 K N -0.542 119.684 120.400 -0.290 0.000 2.044 376 K HA -0.305 4.017 4.320 0.002 0.000 0.210 376 K C 2.309 178.735 176.600 -0.289 0.000 1.049 376 K CA 2.032 58.117 56.287 -0.337 0.000 0.927 376 K CB -0.171 32.079 32.500 -0.418 0.000 0.713 376 K HN 0.194 nan 8.250 nan 0.000 0.443 377 K N 1.103 121.368 120.400 -0.225 0.000 2.057 377 K HA -0.103 4.218 4.320 0.002 0.000 0.207 377 K C 1.967 178.421 176.600 -0.244 0.000 1.049 377 K CA 1.419 57.588 56.287 -0.196 0.000 0.931 377 K CB -0.344 32.077 32.500 -0.131 0.000 0.714 377 K HN 0.203 nan 8.250 nan 0.000 0.440 378 L N 0.199 121.267 121.223 -0.258 0.000 2.046 378 L HA -0.149 4.192 4.340 0.002 0.000 0.208 378 L C 2.333 178.991 176.870 -0.354 0.000 1.077 378 L CA 1.100 55.761 54.840 -0.298 0.000 0.747 378 L CB -0.402 41.427 42.059 -0.383 0.000 0.896 378 L HN 0.180 nan 8.230 nan 0.000 0.432 379 L N -0.256 120.729 121.223 -0.396 0.000 2.093 379 L HA -0.218 4.123 4.340 0.002 0.000 0.208 379 L C 2.684 179.376 176.870 -0.297 0.000 1.085 379 L CA 1.240 55.845 54.840 -0.392 0.000 0.755 379 L CB -0.511 41.268 42.059 -0.467 0.000 0.904 379 L HN 0.277 nan 8.230 nan 0.000 0.435 380 K N 0.258 120.485 120.400 -0.287 0.000 2.025 380 K HA -0.195 4.126 4.320 0.002 0.000 0.207 380 K C 1.552 177.983 176.600 -0.281 0.000 1.049 380 K CA 1.852 57.990 56.287 -0.248 0.000 0.933 380 K CB 0.066 32.433 32.500 -0.221 0.000 0.714 380 K HN 0.178 nan 8.250 nan 0.000 0.438 381 D N -0.526 119.640 120.400 -0.391 0.000 2.194 381 D HA -0.069 4.572 4.640 0.002 0.000 0.204 381 D C 1.015 176.887 176.300 -0.714 0.000 0.964 381 D CA 1.042 54.683 54.000 -0.598 0.000 0.846 381 D CB 0.185 40.465 40.800 -0.866 0.000 0.962 381 D HN 0.377 nan 8.370 nan 0.000 0.490 382 H N -1.399 117.555 119.070 -0.193 0.000 3.078 382 H HA 0.607 5.165 4.556 0.002 0.000 0.263 382 H C -0.128 175.113 175.328 -0.145 0.000 1.177 382 H CA -0.132 55.819 56.048 -0.162 0.000 1.128 382 H CB 0.818 30.442 29.762 -0.229 0.000 1.623 382 H HN -0.027 nan 8.280 nan 0.000 0.592 383 A N 1.229 123.989 122.820 -0.100 0.000 2.413 383 A HA 0.659 4.980 4.320 0.002 0.000 0.307 383 A C 0.088 177.600 177.584 -0.119 0.000 1.087 383 A CA -0.458 51.523 52.037 -0.094 0.000 0.750 383 A CB 1.650 20.585 19.000 -0.108 0.000 1.296 383 A HN 0.205 nan 8.150 nan 0.000 0.423 384 S N 0.179 115.807 115.700 -0.121 0.000 2.677 384 S HA 0.836 5.307 4.470 0.002 0.000 0.304 384 S C 0.174 174.667 174.600 -0.179 0.000 1.108 384 S CA 0.047 58.166 58.200 -0.135 0.000 0.944 384 S CB 1.264 64.399 63.200 -0.108 0.000 1.127 384 S HN 1.500 nan 8.310 nan 0.000 0.511 385 S N 0.889 116.483 115.700 -0.177 0.000 2.713 385 S HA 0.829 5.301 4.470 0.002 0.000 0.277 385 S C -0.011 174.450 174.600 -0.232 0.000 1.168 385 S CA -0.807 57.259 58.200 -0.224 0.000 0.994 385 S CB 0.538 63.630 63.200 -0.180 0.000 1.054 385 S HN 1.139 nan 8.310 nan 0.000 0.555 386 M N -1.772 117.668 119.600 -0.267 0.000 2.843 386 M HA 0.679 5.160 4.480 0.002 0.000 0.273 386 M C -3.476 172.737 176.300 -0.146 0.000 1.286 386 M CA -1.897 53.274 55.300 -0.216 0.000 0.807 386 M CB -0.144 32.269 32.600 -0.312 0.000 1.684 386 M HN 0.376 nan 8.290 nan 0.000 0.458 387 P HA 0.497 nan 4.420 nan 0.000 0.279 387 P C -0.720 176.600 177.300 0.033 0.000 1.252 387 P CA 0.076 63.164 63.100 -0.020 0.000 0.811 387 P CB 0.475 32.176 31.700 0.003 0.000 1.035 388 N N -0.721 118.007 118.700 0.045 0.000 2.753 388 N HA -0.245 4.496 4.740 0.002 0.000 0.251 388 N C 1.044 176.673 175.510 0.197 0.000 1.097 388 N CA 1.192 54.309 53.050 0.111 0.000 0.786 388 N CB -1.701 36.866 38.487 0.133 0.000 1.137 388 N HN 0.565 nan 8.380 nan 0.000 0.566 389 A N 0.394 123.222 122.820 0.014 0.000 1.940 389 A HA -0.083 4.238 4.320 0.002 0.000 0.219 389 A C 2.272 179.876 177.584 0.032 0.000 1.176 389 A CA 2.652 54.599 52.037 -0.150 0.000 0.631 389 A CB -0.767 18.061 19.000 -0.288 0.000 0.814 389 A HN 0.646 nan 8.150 nan 0.000 0.446 390 E N -0.525 119.688 120.200 0.022 0.000 2.401 390 E HA -0.068 4.283 4.350 0.002 0.000 0.199 390 E C 1.813 178.448 176.600 0.059 0.000 1.023 390 E CA 1.532 57.943 56.400 0.020 0.000 0.859 390 E CB -0.873 28.826 29.700 -0.002 0.000 0.780 390 E HN 0.624 nan 8.360 nan 0.000 0.523 391 S N -1.029 114.751 115.700 0.134 0.000 2.517 391 S HA 0.139 4.610 4.470 0.002 0.000 0.214 391 S C -0.209 174.443 174.600 0.085 0.000 0.991 391 S CA -0.600 57.657 58.200 0.096 0.000 0.906 391 S CB -0.115 63.128 63.200 0.071 0.000 0.789 391 S HN 0.679 nan 8.310 nan 0.000 0.513 392 W N 3.702 124.922 121.300 -0.133 0.000 2.485 392 W HA 0.344 5.005 4.660 0.002 0.000 0.315 392 W C -2.729 173.668 176.519 -0.203 0.000 1.304 392 W CA -2.535 54.699 57.345 -0.184 0.000 1.345 392 W CB -0.591 28.770 29.460 -0.165 0.000 1.368 392 W HN 0.051 nan 8.180 nan 0.000 0.497 393 P HA 0.093 nan 4.420 nan 0.000 0.273 393 P C -0.574 176.650 177.300 -0.126 0.000 1.250 393 P CA -0.253 62.743 63.100 -0.173 0.000 0.793 393 P CB 0.728 32.331 31.700 -0.162 0.000 1.011 394 V N 1.374 121.193 119.914 -0.158 0.000 2.513 394 V HA 0.367 4.489 4.120 0.002 0.000 0.299 394 V C -0.112 175.966 176.094 -0.027 0.000 1.035 394 V CA -0.510 61.727 62.300 -0.106 0.000 0.889 394 V CB 2.038 33.807 31.823 -0.090 0.000 0.988 394 V HN 0.184 nan 8.190 nan 0.000 0.440 395 V N 3.281 123.214 119.914 0.032 0.000 2.531 395 V HA 0.830 4.951 4.120 0.002 0.000 0.301 395 V C 0.401 176.570 176.094 0.124 0.000 1.034 395 V CA -0.342 62.040 62.300 0.136 0.000 0.865 395 V CB 1.890 33.832 31.823 0.199 0.000 0.995 395 V HN 0.975 nan 8.190 nan 0.000 0.424 396 G N 3.069 111.970 108.800 0.169 0.000 2.513 396 G HA2 0.643 4.604 3.960 0.002 0.000 0.317 396 G HA3 0.643 4.604 3.960 0.002 0.000 0.317 396 G C -1.315 173.582 174.900 -0.006 0.000 1.277 396 G CA -0.356 44.825 45.100 0.135 0.000 0.955 396 G HN 0.476 nan 8.290 nan 0.000 0.484 397 Q N 1.552 121.195 119.800 -0.263 0.000 2.285 397 Q HA 0.625 4.966 4.340 0.002 0.000 0.269 397 Q C -1.804 174.029 176.000 -0.278 0.000 1.030 397 Q CA -0.653 54.904 55.803 -0.410 0.000 0.788 397 Q CB 1.964 30.482 28.738 -0.366 0.000 1.266 397 Q HN 0.603 nan 8.270 nan 0.000 0.438 398 F N -0.090 119.781 119.950 -0.132 0.000 2.831 398 F HA 0.565 5.094 4.527 0.002 0.000 0.318 398 F C 0.326 176.103 175.800 -0.039 0.000 1.174 398 F CA -0.513 57.446 58.000 -0.068 0.000 0.918 398 F CB 0.938 39.947 39.000 0.015 0.000 1.364 398 F HN 0.297 nan 8.300 nan 0.000 0.475 399 S N -1.147 114.679 115.700 0.211 0.000 2.666 399 S HA 0.507 4.978 4.470 0.002 0.000 0.239 399 S C -0.159 174.616 174.600 0.291 0.000 1.031 399 S CA 0.247 58.508 58.200 0.103 0.000 1.015 399 S CB 0.080 63.203 63.200 -0.129 0.000 0.981 399 S HN 0.850 nan 8.310 nan 0.000 0.547 400 S N 0.285 116.167 115.700 0.304 0.000 2.537 400 S HA 0.703 5.174 4.470 0.002 0.000 0.270 400 S C -1.693 172.832 174.600 -0.126 0.000 1.142 400 S CA -0.443 57.806 58.200 0.083 0.000 0.870 400 S CB 1.769 64.947 63.200 -0.037 0.000 1.112 400 S HN 0.308 nan 8.310 nan 0.000 0.466 401 V N 2.694 122.395 119.914 -0.356 0.000 2.638 401 V HA 0.798 4.920 4.120 0.002 0.000 0.306 401 V C 0.893 176.773 176.094 -0.357 0.000 1.052 401 V CA -0.402 61.573 62.300 -0.540 0.000 0.885 401 V CB 1.473 32.700 31.823 -0.993 0.000 0.999 401 V HN 0.988 nan 8.190 nan 0.000 0.424 402 G N 1.595 110.210 108.800 -0.308 0.000 2.557 402 G HA2 0.477 4.438 3.960 0.002 0.000 0.302 402 G HA3 0.477 4.438 3.960 0.002 0.000 0.302 402 G C -0.226 174.568 174.900 -0.176 0.000 1.311 402 G CA -0.562 44.405 45.100 -0.222 0.000 1.030 402 G HN 0.619 nan 8.290 nan 0.000 0.509 403 S N 0.053 115.666 115.700 -0.145 0.000 2.443 403 S HA 0.126 4.597 4.470 0.002 0.000 0.284 403 S C 1.269 175.789 174.600 -0.134 0.000 1.206 403 S CA -0.318 57.824 58.200 -0.097 0.000 1.074 403 S CB 0.333 63.482 63.200 -0.084 0.000 0.963 403 S HN 0.391 nan 8.310 nan 0.000 0.501 404 L N 3.009 124.205 121.223 -0.046 0.000 2.585 404 L HA 0.337 4.678 4.340 0.002 0.000 0.226 404 L C 1.175 178.181 176.870 0.226 0.000 1.113 404 L CA -0.051 54.815 54.840 0.044 0.000 0.876 404 L CB -0.663 41.508 42.059 0.186 0.000 1.072 404 L HN 0.850 nan 8.230 nan 0.000 0.468 405 G N -0.840 108.094 108.800 0.223 0.000 2.440 405 G HA2 0.011 3.972 3.960 0.002 0.000 0.684 405 G HA3 0.011 3.972 3.960 0.002 0.000 0.684 405 G C 0.331 175.454 174.900 0.372 0.000 1.309 405 G CA -0.379 44.858 45.100 0.228 0.000 0.931 405 G HN -0.045 nan 8.290 nan 0.000 0.612 406 A N -0.328 122.608 122.820 0.194 0.000 2.019 406 A HA 0.410 4.731 4.320 0.002 0.000 0.219 406 A C 1.112 178.709 177.584 0.022 0.000 1.164 406 A CA 2.776 54.918 52.037 0.175 0.000 0.644 406 A CB -0.533 18.502 19.000 0.060 0.000 0.805 406 A HN 2.050 nan 8.150 nan 0.000 0.449 407 D N -4.143 116.049 120.400 -0.347 0.000 2.643 407 D HA 0.222 4.864 4.640 0.002 0.000 0.283 407 D C 0.460 175.960 176.300 -1.335 0.000 1.242 407 D CA -0.033 53.275 54.000 -1.154 0.000 0.863 407 D CB 0.038 40.495 40.800 -0.571 0.000 1.382 407 D HN 0.036 nan 8.370 nan 0.000 0.444 408 E N 0.031 119.296 120.200 -1.558 0.000 2.274 408 E HA -0.184 4.167 4.350 0.002 0.000 0.194 408 E C 1.175 177.552 176.600 -0.370 0.000 0.996 408 E CA 1.413 57.222 56.400 -0.985 0.000 0.840 408 E CB -0.097 29.270 29.700 -0.554 0.000 0.772 408 E HN 0.396 nan 8.360 nan 0.000 0.491 409 S N 0.555 116.070 115.700 -0.309 0.000 2.453 409 S HA -0.051 4.420 4.470 0.002 0.000 0.231 409 S C 1.749 176.298 174.600 -0.086 0.000 1.005 409 S CA 0.292 58.396 58.200 -0.159 0.000 0.949 409 S CB 0.014 63.135 63.200 -0.132 0.000 0.774 409 S HN 0.089 nan 8.310 nan 0.000 0.510 410 K N -0.262 120.093 120.400 -0.076 0.000 2.057 410 K HA -0.031 4.290 4.320 0.002 0.000 0.207 410 K C 1.407 178.121 176.600 0.189 0.000 1.049 410 K CA 1.429 57.743 56.287 0.045 0.000 0.931 410 K CB -0.299 32.235 32.500 0.057 0.000 0.714 410 K HN 0.767 nan 8.250 nan 0.000 0.440 411 W N -1.400 119.878 121.300 -0.038 0.000 4.862 411 W HA 0.092 4.754 4.660 0.002 0.000 0.164 411 W C 1.483 177.994 176.519 -0.013 0.000 1.072 411 W CA -0.379 56.960 57.345 -0.010 0.000 1.730 411 W CB -0.409 29.055 29.460 0.006 0.000 0.542 411 W HN -0.144 nan 8.180 nan 0.000 1.046 412 L N 1.611 122.938 121.223 0.173 0.000 1.956 412 L HA -0.202 4.139 4.340 0.002 0.000 0.216 412 L C 1.992 178.753 176.870 -0.182 0.000 1.073 412 L CA 3.025 57.857 54.840 -0.013 0.000 0.762 412 L CB -1.290 40.886 42.059 0.195 0.000 0.889 412 L HN 0.274 nan 8.230 nan 0.000 0.433 413 C N -0.963 118.255 119.300 -0.137 0.000 2.467 413 C HA -0.015 4.446 4.460 0.002 0.000 0.279 413 C C 3.016 177.896 174.990 -0.182 0.000 1.347 413 C CA 0.678 59.609 59.018 -0.145 0.000 1.748 413 C CB -1.041 26.648 27.740 -0.085 0.000 1.977 413 C HN 0.825 nan 8.230 nan 0.000 0.501 414 S N 2.575 118.169 115.700 -0.176 0.000 2.326 414 S HA -0.187 4.284 4.470 0.002 0.000 0.211 414 S C 1.686 176.148 174.600 -0.229 0.000 1.031 414 S CA 1.631 59.737 58.200 -0.157 0.000 0.985 414 S CB -0.745 62.403 63.200 -0.087 0.000 0.961 414 S HN 0.844 nan 8.310 nan 0.000 0.436 415 E N -0.301 119.702 120.200 -0.329 0.000 2.127 415 E HA 0.062 4.413 4.350 0.002 0.000 0.191 415 E C 1.993 178.163 176.600 -0.716 0.000 0.964 415 E CA 0.223 56.397 56.400 -0.377 0.000 0.832 415 E CB -0.601 29.028 29.700 -0.117 0.000 0.790 415 E HN 0.457 nan 8.360 nan 0.000 0.465 416 F N 2.640 121.824 119.950 -1.277 0.000 2.051 416 F HA -0.047 4.482 4.527 0.002 0.000 0.296 416 F C 2.363 177.694 175.800 -0.783 0.000 1.122 416 F CA 1.867 59.056 58.000 -1.352 0.000 1.201 416 F CB -0.102 37.786 39.000 -1.853 0.000 0.978 416 F HN -0.140 nan 8.300 nan 0.000 0.472 417 K N -0.067 119.972 120.400 -0.601 0.000 2.097 417 K HA -0.199 4.123 4.320 0.002 0.000 0.206 417 K C 2.119 178.464 176.600 -0.424 0.000 1.049 417 K CA 1.366 57.363 56.287 -0.483 0.000 0.933 417 K CB -0.178 32.169 32.500 -0.256 0.000 0.717 417 K HN 0.122 nan 8.250 nan 0.000 0.442 418 E N 0.607 120.577 120.200 -0.384 0.000 2.070 418 E HA -0.161 4.190 4.350 0.002 0.000 0.197 418 E C 2.033 178.420 176.600 -0.354 0.000 1.004 418 E CA 1.282 57.497 56.400 -0.310 0.000 0.805 418 E CB -0.287 29.250 29.700 -0.271 0.000 0.744 418 E HN 0.197 nan 8.360 nan 0.000 0.451 419 S N 0.048 115.473 115.700 -0.458 0.000 2.355 419 S HA -0.065 4.406 4.470 0.002 0.000 0.222 419 S C 1.951 176.285 174.600 -0.444 0.000 1.031 419 S CA 1.114 59.046 58.200 -0.446 0.000 0.993 419 S CB -0.133 62.833 63.200 -0.389 0.000 0.859 419 S HN 0.292 nan 8.310 nan 0.000 0.453 420 M N 1.025 120.300 119.600 -0.542 0.000 2.374 420 M HA -0.035 4.446 4.480 0.002 0.000 0.264 420 M C 1.344 177.599 176.300 -0.076 0.000 1.067 420 M CA 0.907 56.008 55.300 -0.331 0.000 1.103 420 M CB -0.553 31.784 32.600 -0.438 0.000 1.402 420 M HN 0.319 nan 8.290 nan 0.000 0.444 421 L N -2.689 118.436 121.223 -0.162 0.000 2.592 421 L HA 0.276 4.617 4.340 0.002 0.000 0.227 421 L C 0.584 177.393 176.870 -0.102 0.000 1.127 421 L CA 0.106 54.893 54.840 -0.089 0.000 0.884 421 L CB -1.495 40.495 42.059 -0.116 0.000 1.065 421 L HN -0.204 nan 8.230 nan 0.000 0.457 422 T N 2.594 117.054 114.554 -0.157 0.000 2.928 422 T HA 0.478 4.829 4.350 0.002 0.000 0.305 422 T C -0.140 174.471 174.700 -0.148 0.000 1.035 422 T CA 0.563 62.556 62.100 -0.179 0.000 1.145 422 T CB 0.483 69.205 68.868 -0.243 0.000 0.963 422 T HN 0.180 nan 8.240 nan 0.000 0.545 423 L N 2.639 123.769 121.223 -0.154 0.000 2.580 423 L HA 0.545 4.886 4.340 0.002 0.000 0.266 423 L C 0.655 177.427 176.870 -0.163 0.000 0.955 423 L CA -0.727 54.020 54.840 -0.156 0.000 0.886 423 L CB 1.570 43.530 42.059 -0.164 0.000 1.263 423 L HN 0.992 nan 8.230 nan 0.000 0.406 435 V N 3.793 123.689 119.914 -0.031 0.000 2.485 435 V HA 0.296 4.417 4.120 0.002 0.000 0.287 435 V C -2.156 173.892 176.094 -0.075 0.000 1.022 435 V CA -0.805 61.465 62.300 -0.050 0.000 1.067 435 V CB 0.005 31.790 31.823 -0.063 0.000 0.967 435 V HN 0.286 nan 8.190 nan 0.000 0.479 436 P HA 0.298 nan 4.420 nan 0.000 0.271 436 P C -0.802 176.252 177.300 -0.410 0.000 1.216 436 P CA -0.360 62.588 63.100 -0.253 0.000 0.771 436 P CB 0.705 32.199 31.700 -0.343 0.000 0.864 437 L N 4.842 125.907 121.223 -0.264 0.000 2.349 437 L HA 0.452 4.793 4.340 0.002 0.000 0.278 437 L C -1.514 175.372 176.870 0.027 0.000 0.996 437 L CA -0.565 54.200 54.840 -0.124 0.000 0.825 437 L CB 0.546 42.663 42.059 0.098 0.000 1.243 437 L HN 0.302 nan 8.230 nan 0.000 0.412 438 Y N 5.735 126.152 120.300 0.195 0.000 2.335 438 Y HA 0.603 5.155 4.550 0.002 0.000 0.338 438 Y C -0.513 175.469 175.900 0.137 0.000 0.977 438 Y CA -1.055 57.086 58.100 0.068 0.000 1.114 438 Y CB 1.524 39.840 38.460 -0.241 0.000 1.182 438 Y HN 0.350 nan 8.280 nan 0.000 0.463 439 L N 5.458 126.965 121.223 0.474 0.000 2.333 439 L HA 0.558 4.899 4.340 0.002 0.000 0.280 439 L C -0.699 176.231 176.870 0.099 0.000 1.004 439 L CA -0.716 54.341 54.840 0.362 0.000 0.820 439 L CB 1.846 44.272 42.059 0.613 0.000 1.247 439 L HN 0.597 nan 8.230 nan 0.000 0.416 440 I N 3.635 124.064 120.570 -0.236 0.000 2.339 440 I HA 0.375 4.547 4.170 0.002 0.000 0.290 440 I C -1.128 174.606 176.117 -0.639 0.000 0.994 440 I CA -0.549 60.562 61.300 -0.315 0.000 1.191 440 I CB 1.202 39.008 38.000 -0.322 0.000 1.343 440 I HN 0.485 nan 8.210 nan 0.000 0.458 441 Y N 8.341 128.275 120.300 -0.610 0.000 2.436 441 Y HA 0.422 4.974 4.550 0.002 0.000 0.327 441 Y C -2.843 172.980 175.900 -0.128 0.000 1.138 441 Y CA -2.147 55.575 58.100 -0.630 0.000 1.042 441 Y CB 2.328 40.160 38.460 -1.047 0.000 1.302 441 Y HN 0.355 nan 8.280 nan 0.000 0.439 442 P HA 0.093 nan 4.420 nan 0.000 0.265 442 P C -0.744 176.492 177.300 -0.107 0.000 1.193 442 P CA 0.294 63.184 63.100 -0.350 0.000 0.765 442 P CB 0.791 32.161 31.700 -0.551 0.000 0.823 443 S N 1.564 117.218 115.700 -0.076 0.000 2.645 443 S HA 0.140 4.612 4.470 0.002 0.000 0.266 443 S C 1.359 175.933 174.600 -0.043 0.000 1.258 443 S CA -0.637 57.452 58.200 -0.185 0.000 0.990 443 S CB 0.217 63.096 63.200 -0.535 0.000 0.967 443 S HN 0.162 nan 8.310 nan 0.000 0.556 444 V N 0.964 120.877 119.914 -0.001 0.000 2.332 444 V HA -0.156 3.965 4.120 0.002 0.000 0.248 444 V C 2.815 178.888 176.094 -0.036 0.000 1.055 444 V CA 2.494 64.818 62.300 0.040 0.000 1.038 444 V CB -1.336 30.407 31.823 -0.134 0.000 0.651 444 V HN 1.008 nan 8.190 nan 0.000 0.450 445 E N 0.816 120.964 120.200 -0.087 0.000 2.106 445 E HA -0.191 4.160 4.350 0.002 0.000 0.192 445 E C 1.907 178.426 176.600 -0.136 0.000 0.984 445 E CA 1.825 58.165 56.400 -0.100 0.000 0.806 445 E CB -0.439 29.206 29.700 -0.093 0.000 0.750 445 E HN 0.738 nan 8.360 nan 0.000 0.458 446 N N -0.794 117.824 118.700 -0.137 0.000 2.104 446 N HA -0.176 4.565 4.740 0.002 0.000 0.190 446 N C 1.703 177.082 175.510 -0.218 0.000 1.024 446 N CA 1.472 54.441 53.050 -0.134 0.000 0.853 446 N CB 0.017 38.444 38.487 -0.100 0.000 1.008 446 N HN 0.019 nan 8.380 nan 0.000 0.424 447 V N 1.153 120.896 119.914 -0.285 0.000 2.307 447 V HA -0.188 3.933 4.120 0.002 0.000 0.245 447 V C 2.352 178.162 176.094 -0.474 0.000 1.045 447 V CA 1.403 63.427 62.300 -0.460 0.000 1.024 447 V CB -0.546 30.820 31.823 -0.762 0.000 0.651 447 V HN 0.287 nan 8.190 nan 0.000 0.449 448 R N 0.792 121.025 120.500 -0.445 0.000 2.096 448 R HA -0.204 4.137 4.340 0.002 0.000 0.240 448 R C 2.162 178.193 176.300 -0.447 0.000 1.139 448 R CA 2.247 57.943 56.100 -0.673 0.000 0.952 448 R CB -0.509 29.546 30.300 -0.408 0.000 0.854 448 R HN 0.667 nan 8.270 nan 0.000 0.436 449 T N -1.194 113.188 114.554 -0.287 0.000 3.169 449 T HA 0.073 4.424 4.350 0.002 0.000 0.250 449 T C 0.748 175.326 174.700 -0.202 0.000 1.111 449 T CA 0.107 62.077 62.100 -0.217 0.000 1.010 449 T CB -0.129 68.647 68.868 -0.152 0.000 0.984 449 T HN 0.291 nan 8.240 nan 0.000 0.537 450 S N 0.596 116.156 115.700 -0.233 0.000 2.624 450 S HA 0.396 4.867 4.470 0.002 0.000 0.263 450 S C 1.345 175.845 174.600 -0.167 0.000 1.287 450 S CA -0.906 57.179 58.200 -0.191 0.000 0.990 450 S CB 0.501 63.561 63.200 -0.233 0.000 0.950 450 S HN 0.255 nan 8.310 nan 0.000 0.561 451 L N 0.435 121.583 121.223 -0.126 0.000 2.042 451 L HA -0.141 4.200 4.340 0.002 0.000 0.210 451 L C 2.741 179.625 176.870 0.022 0.000 1.076 451 L CA 1.779 56.568 54.840 -0.085 0.000 0.749 451 L CB -0.636 41.373 42.059 -0.085 0.000 0.893 451 L HN 0.785 nan 8.230 nan 0.000 0.432 452 E N -0.609 119.595 120.200 0.007 0.000 2.299 452 E HA 0.101 4.452 4.350 0.002 0.000 0.193 452 E C 1.160 177.848 176.600 0.146 0.000 0.998 452 E CA 0.374 56.837 56.400 0.105 0.000 0.851 452 E CB 0.145 29.833 29.700 -0.020 0.000 0.795 452 E HN 0.503 nan 8.360 nan 0.000 0.492 453 G N 0.396 109.176 108.800 -0.034 0.000 2.642 453 G HA2 -0.353 3.608 3.960 0.002 0.000 0.231 453 G HA3 -0.353 3.608 3.960 0.002 0.000 0.231 453 G C 0.248 175.006 174.900 -0.236 0.000 1.338 453 G CA 0.064 45.087 45.100 -0.129 0.000 0.883 453 G HN 0.160 nan 8.290 nan 0.000 0.570 454 Y N 1.332 121.567 120.300 -0.107 0.000 2.193 454 Y HA -0.050 4.501 4.550 0.001 0.000 0.285 454 Y C 0.814 176.386 175.900 -0.548 0.000 1.166 454 Y CA 2.535 60.425 58.100 -0.350 0.000 1.181 454 Y CB -1.616 36.858 38.460 0.023 0.000 0.976 454 Y HN 0.362 nan 8.280 nan 0.000 0.520 455 P HA -0.189 nan 4.420 nan 0.000 0.220 455 P C 1.367 178.602 177.300 -0.108 0.000 1.144 455 P CA 1.964 65.111 63.100 0.078 0.000 0.800 455 P CB -0.162 31.642 31.700 0.173 0.000 0.772 456 A N -0.056 122.615 122.820 -0.249 0.000 1.978 456 A HA -0.111 4.210 4.320 0.002 0.000 0.220 456 A C 2.414 179.736 177.584 -0.436 0.000 1.170 456 A CA 1.907 53.759 52.037 -0.308 0.000 0.636 456 A CB -1.813 16.959 19.000 -0.379 0.000 0.810 456 A HN 0.302 nan 8.150 nan 0.000 0.448 457 G N -0.701 107.644 108.800 -0.759 0.000 2.498 457 G HA2 0.075 4.036 3.960 0.002 0.000 0.219 457 G HA3 0.075 4.036 3.960 0.002 0.000 0.219 457 G C 1.323 176.273 174.900 0.083 0.000 1.119 457 G CA 1.004 45.542 45.100 -0.936 0.000 0.766 457 G HN 0.702 nan 8.290 nan 0.000 0.552 458 G N 0.038 108.952 108.800 0.189 0.000 2.559 458 G HA2 0.035 3.997 3.960 0.002 0.000 0.216 458 G HA3 0.035 3.997 3.960 0.002 0.000 0.216 458 G C 1.349 176.488 174.900 0.398 0.000 1.126 458 G CA 1.023 46.439 45.100 0.527 0.000 0.778 458 G HN 0.394 nan 8.290 nan 0.000 0.543 459 S N -0.369 115.432 115.700 0.168 0.000 2.664 459 S HA 0.387 4.859 4.470 0.002 0.000 0.245 459 S C 0.092 174.753 174.600 0.102 0.000 1.019 459 S CA -0.356 57.925 58.200 0.136 0.000 0.996 459 S CB 0.307 63.545 63.200 0.064 0.000 0.878 459 S HN 0.173 nan 8.310 nan 0.000 0.493 460 L N 2.957 124.231 121.223 0.085 0.000 2.556 460 L HA 0.339 4.680 4.340 0.002 0.000 0.243 460 L C -2.417 174.560 176.870 0.179 0.000 1.331 460 L CA -1.570 53.352 54.840 0.136 0.000 0.927 460 L CB 1.330 43.404 42.059 0.025 0.000 1.219 460 L HN -0.111 nan 8.230 nan 0.000 0.490 461 P HA -0.075 nan 4.420 nan 0.000 0.237 461 P C -0.555 176.351 177.300 -0.657 0.000 1.723 461 P CA -0.088 62.377 63.100 -1.059 0.000 0.882 461 P CB -0.341 30.691 31.700 -1.114 0.000 1.810 462 Y N 2.372 122.520 120.300 -0.254 0.000 2.393 462 Y HA 0.247 4.798 4.550 0.002 0.000 0.338 462 Y C 0.676 176.622 175.900 0.076 0.000 1.029 462 Y CA -1.424 56.645 58.100 -0.052 0.000 1.239 462 Y CB 0.442 38.959 38.460 0.094 0.000 1.170 462 Y HN 0.057 nan 8.280 nan 0.000 0.515 463 S N 4.993 120.836 115.700 0.238 0.000 2.617 463 S HA 0.241 4.713 4.470 0.002 0.000 0.283 463 S C 0.976 175.562 174.600 -0.024 0.000 1.189 463 S CA -0.785 57.586 58.200 0.284 0.000 1.036 463 S CB 1.280 64.693 63.200 0.355 0.000 1.014 463 S HN 0.704 nan 8.310 nan 0.000 0.522 464 I N 1.927 122.495 120.570 -0.004 0.000 2.361 464 I HA -0.093 4.078 4.170 0.002 0.000 0.251 464 I C 2.251 178.325 176.117 -0.072 0.000 1.133 464 I CA 1.660 62.902 61.300 -0.097 0.000 1.413 464 I CB -0.633 37.323 38.000 -0.074 0.000 1.073 464 I HN 0.814 nan 8.210 nan 0.000 0.424 465 Q N -0.311 119.480 119.800 -0.014 0.000 2.084 465 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 465 Q C 2.193 178.188 176.000 -0.009 0.000 0.978 465 Q CA 2.552 58.353 55.803 -0.003 0.000 0.844 465 Q CB -0.653 28.099 28.738 0.024 0.000 0.898 465 Q HN 0.467 nan 8.270 nan 0.000 0.426 466 T N 0.018 114.574 114.554 0.003 0.000 2.851 466 T HA 0.008 4.359 4.350 0.002 0.000 0.262 466 T C 1.841 176.544 174.700 0.004 0.000 1.043 466 T CA 0.977 63.097 62.100 0.033 0.000 1.140 466 T CB -0.347 68.604 68.868 0.138 0.000 0.872 466 T HN 0.377 nan 8.240 nan 0.000 0.446 467 A N 2.371 125.103 122.820 -0.147 0.000 1.933 467 A HA -0.153 4.168 4.320 0.002 0.000 0.218 467 A C 2.184 179.736 177.584 -0.054 0.000 1.175 467 A CA 1.775 53.700 52.037 -0.187 0.000 0.628 467 A CB -0.581 18.075 19.000 -0.573 0.000 0.814 467 A HN 0.758 nan 8.150 nan 0.000 0.444 468 E N 0.014 120.179 120.200 -0.057 0.000 2.338 468 E HA -0.155 4.196 4.350 0.002 0.000 0.197 468 E C 1.365 177.953 176.600 -0.019 0.000 1.007 468 E CA 1.160 57.544 56.400 -0.027 0.000 0.849 468 E CB -0.229 29.457 29.700 -0.024 0.000 0.774 468 E HN 0.575 nan 8.360 nan 0.000 0.506 469 K N 0.617 121.005 120.400 -0.020 0.000 2.444 469 K HA -0.002 4.319 4.320 0.002 0.000 0.193 469 K C 0.799 177.406 176.600 0.011 0.000 1.024 469 K CA 0.460 56.754 56.287 0.010 0.000 1.077 469 K CB 0.283 32.795 32.500 0.021 0.000 0.833 469 K HN 0.327 nan 8.250 nan 0.000 0.517 470 Q N -0.841 118.879 119.800 -0.134 0.000 2.706 470 Q HA 0.218 4.559 4.340 0.002 0.000 0.335 470 Q C -0.362 175.140 176.000 -0.830 0.000 0.796 470 Q CA -0.288 55.247 55.803 -0.447 0.000 1.046 470 Q CB 0.103 28.515 28.738 -0.543 0.000 1.448 470 Q HN -0.093 nan 8.270 nan 0.000 0.385 471 N N 1.432 119.874 118.700 -0.430 0.000 2.348 471 N HA -0.131 4.610 4.740 0.002 0.000 0.185 471 N C 1.349 176.580 175.510 -0.465 0.000 1.019 471 N CA 1.626 54.404 53.050 -0.453 0.000 0.880 471 N CB -0.126 38.317 38.487 -0.074 0.000 0.965 471 N HN 0.716 nan 8.380 nan 0.000 0.437 472 W N 0.721 121.902 121.300 -0.198 0.000 2.364 472 W HA -0.124 4.537 4.660 0.003 0.000 0.281 472 W C 1.451 177.912 176.519 -0.096 0.000 1.219 472 W CA 0.044 57.327 57.345 -0.103 0.000 1.220 472 W CB -1.006 28.437 29.460 -0.028 0.000 1.127 472 W HN -0.008 nan 8.180 nan 0.000 0.556 473 L N 1.784 122.363 121.223 -1.072 0.000 2.201 473 L HA -0.104 4.237 4.340 0.002 0.000 0.212 473 L C 2.476 179.039 176.870 -0.513 0.000 1.105 473 L CA 2.055 56.341 54.840 -0.923 0.000 0.775 473 L CB -1.060 40.172 42.059 -1.379 0.000 0.913 473 L HN 0.024 nan 8.230 nan 0.000 0.440 474 H N -1.683 117.064 119.070 -0.539 0.000 2.521 474 H HA -0.023 4.534 4.556 0.002 0.000 0.286 474 H C 2.186 177.320 175.328 -0.322 0.000 1.034 474 H CA 0.739 56.389 56.048 -0.664 0.000 1.278 474 H CB -0.059 29.469 29.762 -0.390 0.000 1.386 474 H HN 0.522 nan 8.280 nan 0.000 0.567 475 S N -0.006 115.657 115.700 -0.062 0.000 2.555 475 S HA -0.130 4.341 4.470 0.002 0.000 0.230 475 S C 1.194 175.729 174.600 -0.109 0.000 0.978 475 S CA 0.539 58.691 58.200 -0.080 0.000 0.934 475 S CB -0.295 62.848 63.200 -0.095 0.000 0.766 475 S HN 0.424 nan 8.310 nan 0.000 0.533 476 Y N 0.501 120.844 120.300 0.071 0.000 2.500 476 Y HA 0.414 4.965 4.550 0.002 0.000 0.270 476 Y C 0.662 176.824 175.900 0.437 0.000 1.134 476 Y CA -0.841 57.432 58.100 0.290 0.000 1.293 476 Y CB 0.036 38.710 38.460 0.356 0.000 1.063 476 Y HN 0.241 nan 8.280 nan 0.000 0.534 477 F N 0.447 120.389 119.950 -0.014 0.000 2.443 477 F HA 0.202 4.730 4.527 0.002 0.000 0.353 477 F C 0.079 175.525 175.800 -0.591 0.000 1.101 477 F CA -0.441 57.377 58.000 -0.304 0.000 1.226 477 F CB 0.473 39.016 39.000 -0.762 0.000 1.140 477 F HN 0.031 nan 8.300 nan 0.000 0.557 478 H N 1.393 120.425 119.070 -0.065 0.000 2.679 478 H HA 0.326 4.883 4.556 0.002 0.000 0.367 478 H C -0.663 174.796 175.328 0.219 0.000 1.162 478 H CA -1.092 54.996 56.048 0.068 0.000 1.181 478 H CB 1.386 31.154 29.762 0.010 0.000 1.693 478 H HN 0.417 nan 8.280 nan 0.000 0.538 479 K N 0.896 121.529 120.400 0.387 0.000 2.219 479 K HA 0.009 4.330 4.320 0.002 0.000 0.258 479 K C -0.303 176.380 176.600 0.138 0.000 1.008 479 K CA -0.431 56.016 56.287 0.268 0.000 0.928 479 K CB 1.187 33.759 32.500 0.121 0.000 0.983 479 K HN 0.513 nan 8.250 nan 0.000 0.484 480 W N 1.915 123.159 121.300 -0.093 0.000 2.322 480 W HA 0.215 4.877 4.660 0.003 0.000 0.307 480 W C -0.867 175.580 176.519 -0.119 0.000 1.220 480 W CA -0.063 57.186 57.345 -0.160 0.000 1.210 480 W CB 1.278 30.609 29.460 -0.214 0.000 1.223 480 W HN 0.434 nan 8.180 nan 0.000 0.511 481 S N 4.372 119.589 115.700 -0.804 0.000 2.614 481 S HA 0.679 5.150 4.470 0.002 0.000 0.275 481 S C -0.706 173.397 174.600 -0.828 0.000 1.161 481 S CA -0.184 57.633 58.200 -0.639 0.000 0.969 481 S CB 1.217 64.220 63.200 -0.328 0.000 1.059 481 S HN 0.732 nan 8.310 nan 0.000 0.482 482 A N 4.067 126.479 122.820 -0.680 0.000 3.106 482 A HA 0.399 4.720 4.320 0.002 0.000 0.227 482 A C 0.869 178.253 177.584 -0.334 0.000 0.920 482 A CA -0.312 51.404 52.037 -0.535 0.000 1.088 482 A CB 0.117 18.745 19.000 -0.621 0.000 1.233 482 A HN 0.701 nan 8.150 nan 0.000 0.503 483 E N -0.182 119.857 120.200 -0.270 0.000 2.118 483 E HA -0.175 4.176 4.350 0.002 0.000 0.195 483 E C 1.892 178.386 176.600 -0.177 0.000 0.992 483 E CA 1.807 58.078 56.400 -0.214 0.000 0.804 483 E CB -0.388 29.225 29.700 -0.144 0.000 0.741 483 E HN 0.603 nan 8.360 nan 0.000 0.458 484 T N 0.674 115.151 114.554 -0.128 0.000 2.778 484 T HA -0.140 4.211 4.350 0.002 0.000 0.269 484 T C 1.607 176.311 174.700 0.006 0.000 1.050 484 T CA 1.895 63.974 62.100 -0.034 0.000 1.137 484 T CB -0.061 68.797 68.868 -0.016 0.000 0.860 484 T HN 0.236 nan 8.240 nan 0.000 0.468 485 S N -1.188 114.424 115.700 -0.147 0.000 2.663 485 S HA 0.486 4.958 4.470 0.002 0.000 0.243 485 S C 1.412 175.712 174.600 -0.500 0.000 1.009 485 S CA 0.411 58.497 58.200 -0.191 0.000 0.988 485 S CB 0.194 63.147 63.200 -0.413 0.000 0.896 485 S HN 0.858 nan 8.310 nan 0.000 0.502 486 G N 1.973 110.274 108.800 -0.830 0.000 2.225 486 G HA2 -0.306 3.655 3.960 0.002 0.000 0.267 486 G HA3 -0.306 3.655 3.960 0.002 0.000 0.267 486 G C 0.429 174.980 174.900 -0.582 0.000 1.024 486 G CA 0.405 44.745 45.100 -1.267 0.000 0.784 486 G HN 0.577 nan 8.290 nan 0.000 0.507 487 R N -0.378 119.920 120.500 -0.336 0.000 2.629 487 R HA 0.319 4.660 4.340 0.002 0.000 0.386 487 R C 1.957 178.286 176.300 0.049 0.000 1.071 487 R CA 0.406 56.440 56.100 -0.111 0.000 1.104 487 R CB 0.272 30.559 30.300 -0.021 0.000 1.370 487 R HN 0.239 nan 8.270 nan 0.000 0.574 488 S N 1.099 116.739 115.700 -0.100 0.000 2.419 488 S HA -0.057 4.414 4.470 0.002 0.000 0.233 488 S C 1.196 175.854 174.600 0.097 0.000 1.016 488 S CA 0.975 59.131 58.200 -0.073 0.000 0.974 488 S CB -0.014 63.086 63.200 -0.167 0.000 0.786 488 S HN 0.426 nan 8.310 nan 0.000 0.492 489 N N 1.011 119.720 118.700 0.016 0.000 2.230 489 N HA 0.219 4.960 4.740 0.002 0.000 0.202 489 N C -0.214 175.269 175.510 -0.044 0.000 1.119 489 N CA 0.081 53.117 53.050 -0.024 0.000 0.851 489 N CB 0.552 38.994 38.487 -0.074 0.000 0.990 489 N HN 0.212 nan 8.380 nan 0.000 0.497 490 A N 1.679 124.506 122.820 0.011 0.000 2.412 490 A HA 0.411 4.732 4.320 0.002 0.000 0.334 490 A C 0.528 178.015 177.584 -0.163 0.000 1.419 490 A CA -0.533 51.464 52.037 -0.067 0.000 0.930 490 A CB 0.326 19.299 19.000 -0.044 0.000 1.149 490 A HN -0.021 nan 8.150 nan 0.000 0.515 491 M N 3.937 123.352 119.600 -0.307 0.000 2.250 491 M HA 0.138 4.619 4.480 0.002 0.000 0.337 491 M C -2.161 173.725 176.300 -0.690 0.000 1.161 491 M CA -2.076 52.881 55.300 -0.572 0.000 1.088 491 M CB -0.280 32.032 32.600 -0.479 0.000 1.639 491 M HN 0.393 nan 8.290 nan 0.000 0.447 492 P HA 0.054 nan 4.420 nan 0.000 0.276 492 P C -0.124 176.895 177.300 -0.468 0.000 1.243 492 P CA 0.330 62.832 63.100 -0.997 0.000 0.768 492 P CB 0.644 31.390 31.700 -1.590 0.000 0.856 493 H N 3.212 122.075 119.070 -0.345 0.000 3.046 493 H HA 0.287 4.845 4.556 0.003 0.000 0.262 493 H C 0.669 175.942 175.328 -0.092 0.000 1.044 493 H CA -0.424 55.508 56.048 -0.194 0.000 1.209 493 H CB 0.758 30.419 29.762 -0.168 0.000 1.507 493 H HN 0.349 nan 8.280 nan 0.000 0.507 494 I N 2.243 122.784 120.570 -0.047 0.000 2.938 494 I HA 0.041 4.212 4.170 0.002 0.000 0.285 494 I C -0.745 175.396 176.117 0.041 0.000 1.182 494 I CA 0.118 61.459 61.300 0.069 0.000 1.388 494 I CB 0.406 38.531 38.000 0.209 0.000 1.390 494 I HN 0.058 nan 8.210 nan 0.000 0.600 495 K N 4.134 124.621 120.400 0.144 0.000 2.443 495 K HA 0.524 4.846 4.320 0.002 0.000 0.252 495 K C -1.139 175.571 176.600 0.183 0.000 0.933 495 K CA -0.609 55.763 56.287 0.141 0.000 0.792 495 K CB 2.178 34.830 32.500 0.254 0.000 1.185 495 K HN 0.669 nan 8.250 nan 0.000 0.425 496 T N -1.294 113.239 114.554 -0.035 0.000 2.900 496 T HA 0.676 5.027 4.350 0.002 0.000 0.303 496 T C -1.264 173.174 174.700 -0.437 0.000 1.142 496 T CA -0.871 61.177 62.100 -0.088 0.000 1.007 496 T CB 0.701 69.573 68.868 0.006 0.000 1.156 496 T HN 0.380 nan 8.240 nan 0.000 0.490 497 Y N 1.184 121.434 120.300 -0.083 0.000 2.457 497 Y HA 0.737 5.288 4.550 0.002 0.000 0.343 497 Y C -0.007 175.741 175.900 -0.253 0.000 0.994 497 Y CA -1.152 56.961 58.100 0.022 0.000 1.031 497 Y CB 2.396 41.028 38.460 0.287 0.000 1.246 497 Y HN 1.103 nan 8.280 nan 0.000 0.449 498 M N 1.095 120.490 119.600 -0.343 0.000 2.773 498 M HA 0.756 5.237 4.480 0.002 0.000 0.270 498 M C -1.881 173.868 176.300 -0.917 0.000 1.238 498 M CA -0.997 53.813 55.300 -0.816 0.000 0.832 498 M CB 2.674 35.086 32.600 -0.314 0.000 1.672 498 M HN 0.455 nan 8.290 nan 0.000 0.480 499 R N 1.463 121.340 120.500 -1.038 0.000 2.494 499 R HA 0.611 4.952 4.340 0.002 0.000 0.284 499 R C -2.936 173.254 176.300 -0.184 0.000 1.525 499 R CA -1.399 54.329 56.100 -0.619 0.000 1.460 499 R CB 0.923 30.704 30.300 -0.865 0.000 1.134 499 R HN 0.425 nan 8.270 nan 0.000 0.592 500 P HA 0.181 nan 4.420 nan 0.000 0.276 500 P C -0.537 176.475 177.300 -0.479 0.000 1.252 500 P CA -0.402 62.575 63.100 -0.204 0.000 0.802 500 P CB 1.131 32.718 31.700 -0.188 0.000 1.035 501 S N 0.797 115.900 115.700 -0.995 0.000 2.634 501 S HA 0.238 4.709 4.470 0.002 0.000 0.261 501 S C -1.702 172.192 174.600 -1.177 0.000 1.271 501 S CA -0.854 56.211 58.200 -1.891 0.000 0.985 501 S CB -0.622 61.518 63.200 -1.766 0.000 0.968 501 S HN 0.241 nan 8.310 nan 0.000 0.568 502 P HA -0.095 nan 4.420 nan 0.000 0.217 502 P C 0.484 177.520 177.300 -0.441 0.000 1.148 502 P CA 1.485 64.236 63.100 -0.582 0.000 0.828 502 P CB -0.175 31.313 31.700 -0.354 0.000 0.783 503 D N -2.331 117.853 120.400 -0.360 0.000 2.388 503 D HA 0.007 4.648 4.640 0.002 0.000 0.221 503 D C 0.123 176.463 176.300 0.067 0.000 1.133 503 D CA -0.797 53.154 54.000 -0.080 0.000 0.831 503 D CB -1.208 39.557 40.800 -0.059 0.000 0.962 503 D HN 0.096 nan 8.370 nan 0.000 0.502 504 F N 0.439 120.275 119.950 -0.190 0.000 3.100 504 F HA -0.301 4.227 4.527 0.002 0.000 0.284 504 F C 1.679 177.406 175.800 -0.122 0.000 0.875 504 F CA 0.840 58.753 58.000 -0.144 0.000 1.039 504 F CB -2.477 36.471 39.000 -0.087 0.000 1.111 504 F HN 0.224 nan 8.300 nan 0.000 0.575 505 S N -1.083 114.593 115.700 -0.040 0.000 2.501 505 S HA 0.113 4.584 4.470 0.002 0.000 0.220 505 S C 0.609 175.195 174.600 -0.024 0.000 0.997 505 S CA 0.561 58.749 58.200 -0.021 0.000 0.919 505 S CB 0.347 63.524 63.200 -0.039 0.000 0.778 505 S HN 0.613 nan 8.310 nan 0.000 0.523 506 K N 0.691 121.039 120.400 -0.087 0.000 2.522 506 K HA 0.717 5.038 4.320 0.002 0.000 0.275 506 K C -1.183 175.407 176.600 -0.016 0.000 1.006 506 K CA -1.259 55.022 56.287 -0.009 0.000 0.890 506 K CB 1.503 34.023 32.500 0.033 0.000 1.475 506 K HN 0.291 nan 8.250 nan 0.000 0.441 507 I N -2.854 117.783 120.570 0.111 0.000 2.730 507 I HA 0.588 4.759 4.170 0.002 0.000 0.298 507 I C 0.184 176.392 176.117 0.152 0.000 1.089 507 I CA -1.049 60.323 61.300 0.121 0.000 1.041 507 I CB 2.405 40.433 38.000 0.047 0.000 1.235 507 I HN 0.801 nan 8.210 nan 0.000 0.423 508 A N 4.804 127.699 122.820 0.126 0.000 2.123 508 A HA 0.277 4.598 4.320 0.002 0.000 0.214 508 A C 0.271 177.925 177.584 0.116 0.000 1.152 508 A CA 0.621 52.677 52.037 0.031 0.000 0.728 508 A CB -0.039 18.939 19.000 -0.038 0.000 0.814 508 A HN 0.937 nan 8.150 nan 0.000 0.464 509 W N -4.673 116.646 121.300 0.033 0.000 3.079 509 W HA 0.535 5.196 4.660 0.002 0.000 0.329 509 W C -2.453 174.147 176.519 0.135 0.000 1.181 509 W CA -1.630 55.767 57.345 0.087 0.000 1.160 509 W CB -0.044 29.436 29.460 0.035 0.000 1.423 509 W HN 0.020 nan 8.180 nan 0.000 0.566 510 F N 2.744 122.896 119.950 0.336 0.000 2.608 510 F HA 0.695 5.223 4.527 0.002 0.000 0.309 510 F C -1.877 174.196 175.800 0.455 0.000 1.103 510 F CA -0.994 57.069 58.000 0.105 0.000 0.954 510 F CB 1.886 40.473 39.000 -0.689 0.000 1.267 510 F HN 0.354 nan 8.300 nan 0.000 0.444 511 L N 7.137 128.459 121.223 0.165 0.000 2.381 511 L HA 0.793 5.135 4.340 0.002 0.000 0.274 511 L C -1.963 175.032 176.870 0.208 0.000 0.988 511 L CA -0.787 54.244 54.840 0.318 0.000 0.824 511 L CB 1.710 44.026 42.059 0.428 0.000 1.263 511 L HN 0.492 nan 8.230 nan 0.000 0.410 512 V N 5.244 125.393 119.914 0.391 0.000 2.459 512 V HA 0.871 4.992 4.120 0.002 0.000 0.295 512 V C -0.465 175.844 176.094 0.358 0.000 1.029 512 V CA 0.487 63.047 62.300 0.433 0.000 0.874 512 V CB 1.687 33.876 31.823 0.610 0.000 0.985 512 V HN 1.067 nan 8.190 nan 0.000 0.438 513 T N 2.548 117.311 114.554 0.348 0.000 2.792 513 T HA 0.321 4.672 4.350 0.002 0.000 0.303 513 T C 0.771 175.591 174.700 0.200 0.000 1.310 513 T CA 0.204 62.451 62.100 0.245 0.000 1.007 513 T CB 1.756 70.764 68.868 0.233 0.000 1.335 513 T HN 1.003 nan 8.240 nan 0.000 0.504 514 S N 0.882 116.641 115.700 0.100 0.000 2.558 514 S HA 0.387 4.858 4.470 0.002 0.000 0.217 514 S C 1.026 175.730 174.600 0.173 0.000 0.975 514 S CA 0.225 58.478 58.200 0.089 0.000 0.912 514 S CB -0.281 62.903 63.200 -0.027 0.000 0.776 514 S HN 1.042 nan 8.310 nan 0.000 0.526 515 A N 2.699 125.550 122.820 0.052 0.000 2.444 515 A HA 0.393 4.714 4.320 0.002 0.000 0.273 515 A C 0.491 178.179 177.584 0.173 0.000 1.136 515 A CA -0.558 51.406 52.037 -0.122 0.000 0.799 515 A CB -0.037 18.507 19.000 -0.760 0.000 1.081 515 A HN 0.438 nan 8.150 nan 0.000 0.509 516 N N 0.676 119.410 118.700 0.058 0.000 2.374 516 N HA 0.159 4.900 4.740 0.002 0.000 0.284 516 N C -0.332 175.264 175.510 0.142 0.000 1.280 516 N CA -0.436 52.697 53.050 0.138 0.000 0.963 516 N CB 0.330 38.791 38.487 -0.045 0.000 1.141 516 N HN 0.538 nan 8.380 nan 0.000 0.565 517 L N 1.265 122.357 121.223 -0.218 0.000 2.395 517 L HA 0.170 4.511 4.340 0.002 0.000 0.268 517 L C -0.331 176.330 176.870 -0.348 0.000 1.223 517 L CA 0.279 54.871 54.840 -0.414 0.000 1.093 517 L CB -1.270 40.071 42.059 -1.196 0.000 1.349 517 L HN 0.542 nan 8.230 nan 0.000 0.427 518 S N 0.989 116.560 115.700 -0.216 0.000 2.547 518 S HA 0.436 4.907 4.470 0.002 0.000 0.270 518 S C 0.527 174.858 174.600 -0.448 0.000 1.150 518 S CA -0.928 57.039 58.200 -0.389 0.000 0.850 518 S CB 1.325 64.346 63.200 -0.300 0.000 1.118 518 S HN 0.403 nan 8.310 nan 0.000 0.461 519 K N 1.043 120.980 120.400 -0.772 0.000 2.209 519 K HA 0.021 4.343 4.320 0.002 0.000 0.204 519 K C 2.243 178.719 176.600 -0.207 0.000 1.048 519 K CA 1.379 57.271 56.287 -0.657 0.000 0.940 519 K CB -0.503 31.523 32.500 -0.789 0.000 0.729 519 K HN 0.694 nan 8.250 nan 0.000 0.451 520 A N 1.548 124.243 122.820 -0.209 0.000 1.902 520 A HA -0.137 4.185 4.320 0.002 0.000 0.217 520 A C 2.363 179.880 177.584 -0.112 0.000 1.181 520 A CA 1.967 53.926 52.037 -0.129 0.000 0.623 520 A CB -0.643 18.274 19.000 -0.138 0.000 0.818 520 A HN 0.334 nan 8.150 nan 0.000 0.443 521 A N -2.175 120.551 122.820 -0.158 0.000 1.878 521 A HA 0.021 4.342 4.320 0.002 0.000 0.213 521 A C 1.895 179.339 177.584 -0.233 0.000 1.192 521 A CA 1.066 52.951 52.037 -0.254 0.000 0.619 521 A CB -0.635 18.140 19.000 -0.376 0.000 0.837 521 A HN 0.710 nan 8.150 nan 0.000 0.446 522 W N -0.860 120.511 121.300 0.119 0.000 2.942 522 W HA 0.410 5.071 4.660 0.002 0.000 0.263 522 W C 1.082 177.881 176.519 0.466 0.000 1.296 522 W CA 1.017 58.565 57.345 0.339 0.000 1.504 522 W CB 0.336 30.118 29.460 0.536 0.000 1.096 522 W HN 0.641 nan 8.180 nan 0.000 0.639 523 G N 0.779 109.893 108.800 0.524 0.000 2.712 523 G HA2 0.288 4.249 3.960 0.002 0.000 0.686 523 G HA3 0.288 4.249 3.960 0.002 0.000 0.686 523 G C -1.154 174.118 174.900 0.620 0.000 1.181 523 G CA -0.766 44.604 45.100 0.449 0.000 0.762 523 G HN 0.533 nan 8.290 nan 0.000 0.641 524 A N 1.911 124.969 122.820 0.396 0.000 2.374 524 A HA 0.827 5.148 4.320 0.002 0.000 0.305 524 A C 0.223 177.991 177.584 0.306 0.000 1.053 524 A CA -0.626 51.683 52.037 0.454 0.000 0.726 524 A CB 1.223 20.330 19.000 0.179 0.000 1.229 524 A HN 1.422 nan 8.150 nan 0.000 0.431 525 L N 1.865 123.294 121.223 0.344 0.000 2.485 525 L HA 0.226 4.567 4.340 0.002 0.000 0.275 525 L C 0.661 177.606 176.870 0.125 0.000 1.207 525 L CA 0.635 55.588 54.840 0.189 0.000 0.855 525 L CB 0.430 42.616 42.059 0.211 0.000 1.114 525 L HN 0.826 nan 8.230 nan 0.000 0.485 526 E N 1.633 121.871 120.200 0.062 0.000 2.450 526 E HA 0.293 4.644 4.350 0.002 0.000 0.272 526 E C -0.887 175.724 176.600 0.019 0.000 0.967 526 E CA -1.041 55.382 56.400 0.038 0.000 0.818 526 E CB 1.547 31.257 29.700 0.016 0.000 1.401 526 E HN 0.296 nan 8.360 nan 0.000 0.450 527 K N 1.912 122.319 120.400 0.012 0.000 3.490 527 K HA -0.271 4.050 4.320 0.002 0.000 0.273 527 K C -0.522 176.084 176.600 0.010 0.000 0.916 527 K CA 0.684 56.974 56.287 0.004 0.000 0.718 527 K CB -1.385 31.110 32.500 -0.008 0.000 1.477 527 K HN 0.704 nan 8.250 nan 0.000 0.452 528 N N -0.503 118.209 118.700 0.020 0.000 2.727 528 N HA -0.202 4.539 4.740 0.002 0.000 0.251 528 N C 0.602 176.130 175.510 0.029 0.000 1.040 528 N CA 2.185 55.249 53.050 0.024 0.000 0.712 528 N CB -1.223 37.273 38.487 0.015 0.000 0.912 528 N HN 0.915 nan 8.380 nan 0.000 0.545 529 G N -1.638 107.187 108.800 0.042 0.000 2.166 529 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 529 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 529 G C 0.841 175.754 174.900 0.021 0.000 0.986 529 G CA 1.493 46.626 45.100 0.055 0.000 0.683 529 G HN 1.308 nan 8.290 nan 0.000 0.527 530 T N -3.615 110.936 114.554 -0.005 0.000 3.001 530 T HA 0.469 4.820 4.350 0.002 0.000 0.251 530 T C 0.645 175.307 174.700 -0.063 0.000 1.040 530 T CA 1.018 63.101 62.100 -0.028 0.000 0.985 530 T CB 0.644 69.503 68.868 -0.015 0.000 1.011 530 T HN 0.696 nan 8.240 nan 0.000 0.509 531 Q N 0.558 120.320 119.800 -0.063 0.000 2.323 531 Q HA 0.610 4.951 4.340 0.002 0.000 0.271 531 Q C -2.053 173.903 176.000 -0.073 0.000 1.048 531 Q CA -1.108 54.653 55.803 -0.069 0.000 0.792 531 Q CB 1.965 30.674 28.738 -0.049 0.000 1.280 531 Q HN 0.292 nan 8.270 nan 0.000 0.441 532 L N 4.520 125.697 121.223 -0.077 0.000 2.272 532 L HA 0.479 4.820 4.340 0.002 0.000 0.289 532 L C -1.051 175.883 176.870 0.106 0.000 1.032 532 L CA -0.169 54.660 54.840 -0.019 0.000 0.810 532 L CB 1.469 43.440 42.059 -0.147 0.000 1.205 532 L HN 0.753 nan 8.230 nan 0.000 0.422 533 M N 6.816 126.472 119.600 0.093 0.000 2.180 533 M HA 0.463 4.944 4.480 0.002 0.000 0.350 533 M C -1.399 174.964 176.300 0.105 0.000 1.125 533 M CA -0.273 55.057 55.300 0.051 0.000 1.031 533 M CB 0.917 33.519 32.600 0.003 0.000 1.623 533 M HN 0.560 nan 8.290 nan 0.000 0.451 534 I N 5.167 125.798 120.570 0.102 0.000 2.509 534 I HA 0.368 4.539 4.170 0.002 0.000 0.293 534 I C 0.827 176.932 176.117 -0.021 0.000 1.020 534 I CA -0.474 60.875 61.300 0.083 0.000 1.088 534 I CB 2.212 40.304 38.000 0.154 0.000 1.267 534 I HN 0.729 nan 8.210 nan 0.000 0.430 535 R N 1.965 122.439 120.500 -0.043 0.000 2.237 535 R HA 0.247 4.588 4.340 0.002 0.000 0.195 535 R C 0.208 176.451 176.300 -0.095 0.000 0.956 535 R CA 0.261 56.325 56.100 -0.059 0.000 1.029 535 R CB 0.397 30.688 30.300 -0.015 0.000 0.972 535 R HN 0.506 nan 8.270 nan 0.000 0.493 536 S N -0.548 115.079 115.700 -0.121 0.000 2.677 536 S HA 0.448 4.919 4.470 0.002 0.000 0.304 536 S C -1.177 173.302 174.600 -0.202 0.000 1.108 536 S CA -0.670 57.466 58.200 -0.106 0.000 0.944 536 S CB 1.106 64.255 63.200 -0.085 0.000 1.127 536 S HN 0.010 nan 8.310 nan 0.000 0.511 537 Y N 1.445 121.685 120.300 -0.099 0.000 2.326 537 Y HA 0.516 5.068 4.550 0.002 0.000 0.337 537 Y C 0.798 176.650 175.900 -0.080 0.000 1.023 537 Y CA -0.270 57.774 58.100 -0.094 0.000 1.143 537 Y CB 0.812 39.212 38.460 -0.100 0.000 1.183 537 Y HN 0.451 nan 8.280 nan 0.000 0.485 538 E N 2.580 122.821 120.200 0.069 0.000 2.429 538 E HA 0.639 4.990 4.350 0.002 0.000 0.276 538 E C -1.799 174.759 176.600 -0.070 0.000 0.953 538 E CA -1.038 55.347 56.400 -0.024 0.000 0.787 538 E CB 3.275 32.878 29.700 -0.162 0.000 1.307 538 E HN 0.438 nan 8.360 nan 0.000 0.458 539 L N -0.063 121.093 121.223 -0.112 0.000 2.549 539 L HA 0.702 5.044 4.340 0.002 0.000 0.259 539 L C -0.767 176.063 176.870 -0.067 0.000 0.934 539 L CA -0.002 54.734 54.840 -0.172 0.000 0.865 539 L CB 2.096 43.969 42.059 -0.310 0.000 1.352 539 L HN 0.663 nan 8.230 nan 0.000 0.410 540 G N 1.862 110.637 108.800 -0.042 0.000 2.687 540 G HA2 0.692 4.654 3.960 0.002 0.000 0.291 540 G HA3 0.692 4.654 3.960 0.002 0.000 0.291 540 G C -1.768 173.127 174.900 -0.009 0.000 1.420 540 G CA -0.074 45.052 45.100 0.043 0.000 0.796 540 G HN 1.074 nan 8.290 nan 0.000 0.485 541 V N -1.847 118.040 119.914 -0.046 0.000 2.656 541 V HA 0.840 4.961 4.120 0.002 0.000 0.307 541 V C -0.962 174.957 176.094 -0.291 0.000 1.051 541 V CA -1.120 61.011 62.300 -0.282 0.000 0.893 541 V CB 1.401 32.785 31.823 -0.731 0.000 0.999 541 V HN 0.913 nan 8.190 nan 0.000 0.426 542 L N 5.069 126.155 121.223 -0.228 0.000 2.296 542 L HA 0.739 5.080 4.340 0.002 0.000 0.286 542 L C -1.031 175.794 176.870 -0.074 0.000 1.023 542 L CA -0.185 54.624 54.840 -0.051 0.000 0.812 542 L CB 1.103 43.161 42.059 -0.002 0.000 1.223 542 L HN 0.634 nan 8.230 nan 0.000 0.421 543 F N 6.186 126.316 119.950 0.299 0.000 2.361 543 F HA 0.488 5.016 4.527 0.002 0.000 0.364 543 F C -0.204 175.898 175.800 0.504 0.000 1.120 543 F CA -0.406 57.835 58.000 0.403 0.000 1.102 543 F CB 0.799 40.006 39.000 0.345 0.000 1.183 543 F HN 0.233 nan 8.300 nan 0.000 0.476 544 L N 5.837 127.421 121.223 0.601 0.000 2.322 544 L HA 0.373 4.714 4.340 0.002 0.000 0.281 544 L C -1.650 175.409 176.870 0.316 0.000 1.014 544 L CA -1.902 53.163 54.840 0.374 0.000 0.815 544 L CB 2.156 44.354 42.059 0.231 0.000 1.247 544 L HN 0.298 nan 8.230 nan 0.000 0.421 545 P HA -0.197 nan 4.420 nan 0.000 0.216 545 P C 1.565 178.889 177.300 0.039 0.000 1.150 545 P CA 1.300 64.183 63.100 -0.361 0.000 0.843 545 P CB 0.229 31.560 31.700 -0.615 0.000 0.787 546 S N -0.643 115.092 115.700 0.058 0.000 2.419 546 S HA -0.116 4.356 4.470 0.002 0.000 0.233 546 S C 2.005 176.685 174.600 0.133 0.000 1.016 546 S CA 1.115 59.368 58.200 0.088 0.000 0.974 546 S CB -1.314 61.940 63.200 0.090 0.000 0.786 546 S HN 0.129 nan 8.310 nan 0.000 0.492 547 A N 1.145 124.086 122.820 0.202 0.000 2.119 547 A HA 0.368 4.689 4.320 0.002 0.000 0.217 547 A C 1.932 179.614 177.584 0.163 0.000 1.153 547 A CA 0.695 52.833 52.037 0.169 0.000 0.692 547 A CB -0.458 18.658 19.000 0.193 0.000 0.799 547 A HN 0.594 nan 8.150 nan 0.000 0.458 548 L N -1.630 119.727 121.223 0.224 0.000 2.728 548 L HA 0.293 4.634 4.340 0.002 0.000 0.238 548 L C 1.404 178.357 176.870 0.138 0.000 1.143 548 L CA 0.406 55.361 54.840 0.191 0.000 0.937 548 L CB 0.005 42.236 42.059 0.286 0.000 1.225 548 L HN 0.492 nan 8.230 nan 0.000 0.507 549 G N 0.957 109.825 108.800 0.113 0.000 2.143 549 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 549 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 549 G C 0.051 174.997 174.900 0.076 0.000 0.991 549 G CA 0.201 45.349 45.100 0.079 0.000 0.689 549 G HN 0.259 nan 8.290 nan 0.000 0.522 550 L N -0.863 120.412 121.223 0.088 0.000 2.335 550 L HA 0.620 4.961 4.340 0.002 0.000 0.268 550 L C 0.852 177.713 176.870 -0.015 0.000 1.016 550 L CA -1.063 53.810 54.840 0.056 0.000 0.805 550 L CB 0.801 42.925 42.059 0.108 0.000 1.311 550 L HN -0.084 nan 8.230 nan 0.000 0.456 551 D N -0.939 119.442 120.400 -0.031 0.000 2.422 551 D HA 0.084 4.726 4.640 0.002 0.000 0.218 551 D C 0.168 176.402 176.300 -0.110 0.000 1.047 551 D CA 0.611 54.575 54.000 -0.059 0.000 0.885 551 D CB 1.016 41.802 40.800 -0.024 0.000 1.035 551 D HN 0.559 nan 8.370 nan 0.000 0.502 552 S N -0.772 114.857 115.700 -0.118 0.000 2.615 552 S HA 0.567 5.038 4.470 0.002 0.000 0.269 552 S C -1.234 173.289 174.600 -0.129 0.000 1.161 552 S CA -0.953 57.161 58.200 -0.144 0.000 0.817 552 S CB 1.229 64.482 63.200 0.088 0.000 1.131 552 S HN -0.038 nan 8.310 nan 0.000 0.467 553 F N 1.064 121.101 119.950 0.144 0.000 2.469 553 F HA 0.551 5.079 4.527 0.002 0.000 0.332 553 F C 0.673 176.533 175.800 0.099 0.000 1.103 553 F CA -0.986 57.101 58.000 0.145 0.000 0.979 553 F CB 1.756 40.831 39.000 0.125 0.000 1.137 553 F HN 0.517 nan 8.300 nan 0.000 0.463 554 K N 1.739 122.316 120.400 0.295 0.000 2.295 554 K HA 0.331 4.653 4.320 0.002 0.000 0.270 554 K C -0.746 175.935 176.600 0.135 0.000 1.011 554 K CA -0.356 56.029 56.287 0.162 0.000 0.953 554 K CB 1.052 33.621 32.500 0.116 0.000 0.956 554 K HN 0.401 nan 8.250 nan 0.000 0.477 555 V N 4.862 124.824 119.914 0.079 0.000 2.530 555 V HA 0.064 4.185 4.120 0.002 0.000 0.282 555 V C 0.392 176.487 176.094 0.002 0.000 1.048 555 V CA -0.287 62.039 62.300 0.043 0.000 0.997 555 V CB 1.122 32.968 31.823 0.038 0.000 0.987 555 V HN 0.683 nan 8.190 nan 0.000 0.477 556 K N 3.971 124.341 120.400 -0.050 0.000 2.379 556 K HA 0.265 4.586 4.320 0.002 0.000 0.284 556 K C 1.305 177.871 176.600 -0.056 0.000 1.044 556 K CA 0.512 56.751 56.287 -0.080 0.000 0.974 556 K CB 1.289 33.681 32.500 -0.181 0.000 0.962 556 K HN 0.842 nan 8.250 nan 0.000 0.474 557 Q N 2.913 122.691 119.800 -0.036 0.000 2.050 557 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 557 Q C 0.928 176.922 176.000 -0.008 0.000 0.980 557 Q CA 2.343 58.133 55.803 -0.020 0.000 0.840 557 Q CB -0.655 28.074 28.738 -0.015 0.000 0.898 557 Q HN 0.715 nan 8.270 nan 0.000 0.424 558 K N -0.305 120.092 120.400 -0.004 0.000 2.463 558 K HA 0.638 4.959 4.320 0.002 0.000 0.255 558 K C -0.539 176.092 176.600 0.052 0.000 0.942 558 K CA -0.681 55.632 56.287 0.043 0.000 0.814 558 K CB 0.646 33.176 32.500 0.050 0.000 1.122 558 K HN 0.496 nan 8.250 nan 0.000 0.425 569 T N -1.665 113.003 114.554 0.190 0.000 2.795 569 T HA 0.656 5.007 4.350 0.002 0.000 0.282 569 T C -0.437 174.256 174.700 -0.011 0.000 0.980 569 T CA -0.491 61.681 62.100 0.122 0.000 1.012 569 T CB 1.006 69.895 68.868 0.035 0.000 0.936 569 T HN 0.444 nan 8.240 nan 0.000 0.457 570 F N 5.806 125.555 119.950 -0.336 0.000 2.438 570 F HA 0.384 4.913 4.527 0.002 0.000 0.356 570 F C -1.791 173.649 175.800 -0.601 0.000 1.099 570 F CA -2.404 55.095 58.000 -0.836 0.000 1.185 570 F CB 1.313 39.718 39.000 -0.992 0.000 1.115 570 F HN 0.429 nan 8.300 nan 0.000 0.526 571 P HA 0.038 nan 4.420 nan 0.000 0.244 571 P C -0.643 176.446 177.300 -0.352 0.000 1.769 571 P CA 0.099 62.692 63.100 -0.845 0.000 1.102 571 P CB 0.161 31.057 31.700 -1.340 0.000 1.937 572 V N 6.387 126.227 119.914 -0.123 0.000 2.485 572 V HA 0.013 4.135 4.120 0.002 0.000 0.287 572 V C -0.687 175.458 176.094 0.084 0.000 1.022 572 V CA -0.603 61.649 62.300 -0.081 0.000 1.067 572 V CB 0.531 32.263 31.823 -0.152 0.000 0.967 572 V HN 0.375 nan 8.190 nan 0.000 0.479 573 P HA 0.041 nan 4.420 nan 0.000 0.241 573 P C -0.310 176.926 177.300 -0.108 0.000 1.191 573 P CA 0.685 63.786 63.100 0.002 0.000 0.771 573 P CB 0.095 31.818 31.700 0.039 0.000 0.929 574 Y N -2.084 118.192 120.300 -0.039 0.000 2.630 574 Y HA 0.665 5.216 4.550 0.002 0.000 0.337 574 Y C -0.019 175.751 175.900 -0.216 0.000 1.051 574 Y CA -1.953 55.958 58.100 -0.316 0.000 1.121 574 Y CB -0.096 38.047 38.460 -0.528 0.000 1.299 574 Y HN -0.369 nan 8.280 nan 0.000 0.498 575 D N 1.420 121.764 120.400 -0.094 0.000 2.341 575 D HA 0.401 5.042 4.640 0.002 0.000 0.245 575 D C -0.669 175.579 176.300 -0.088 0.000 1.106 575 D CA 0.165 54.096 54.000 -0.116 0.000 0.905 575 D CB 1.369 42.064 40.800 -0.174 0.000 1.202 575 D HN 0.497 nan 8.370 nan 0.000 0.426 576 L N 2.146 123.280 121.223 -0.148 0.000 2.362 576 L HA 0.444 4.786 4.340 0.002 0.000 0.271 576 L C -2.146 174.517 176.870 -0.345 0.000 1.002 576 L CA -1.790 52.874 54.840 -0.294 0.000 0.818 576 L CB 1.672 43.611 42.059 -0.202 0.000 1.298 576 L HN 0.177 nan 8.230 nan 0.000 0.420 577 P HA 0.423 nan 4.420 nan 0.000 0.276 577 P C -2.661 174.294 177.300 -0.576 0.000 1.252 577 P CA -1.589 60.904 63.100 -1.011 0.000 0.802 577 P CB -0.248 30.829 31.700 -1.038 0.000 1.035 578 P HA 0.154 nan 4.420 nan 0.000 0.269 578 P C -0.490 176.714 177.300 -0.159 0.000 1.209 578 P CA 0.005 62.913 63.100 -0.320 0.000 0.776 578 P CB 0.446 31.880 31.700 -0.442 0.000 0.876 579 E N 2.246 122.446 120.200 0.001 0.000 2.134 579 E HA 0.268 4.620 4.350 0.002 0.000 0.278 579 E C -0.674 176.016 176.600 0.150 0.000 0.959 579 E CA -0.957 55.476 56.400 0.055 0.000 0.783 579 E CB 0.555 30.249 29.700 -0.011 0.000 1.095 579 E HN 0.248 nan 8.360 nan 0.000 0.399 580 L N 5.123 126.379 121.223 0.055 0.000 2.483 580 L HA 0.047 4.389 4.340 0.002 0.000 0.276 580 L C -0.599 176.303 176.870 0.053 0.000 1.213 580 L CA 0.117 54.832 54.840 -0.208 0.000 0.843 580 L CB 0.132 42.086 42.059 -0.176 0.000 1.107 580 L HN 0.519 nan 8.230 nan 0.000 0.487 581 Y N 2.717 122.955 120.300 -0.103 0.000 2.683 581 Y HA 0.255 4.806 4.550 0.002 0.000 0.340 581 Y C 1.061 176.955 175.900 -0.010 0.000 1.245 581 Y CA -0.065 58.032 58.100 -0.004 0.000 1.485 581 Y CB 0.016 38.511 38.460 0.058 0.000 1.328 581 Y HN 0.722 nan 8.280 nan 0.000 0.603 582 G N 0.599 109.477 108.800 0.129 0.000 2.580 582 G HA2 0.292 4.253 3.960 0.002 0.000 0.278 582 G HA3 0.292 4.253 3.960 0.002 0.000 0.278 582 G C 0.797 175.747 174.900 0.083 0.000 1.212 582 G CA -0.021 45.121 45.100 0.069 0.000 0.939 582 G HN 0.697 nan 8.290 nan 0.000 0.513 583 S N -0.625 115.110 115.700 0.059 0.000 2.419 583 S HA -0.111 4.361 4.470 0.002 0.000 0.233 583 S C 1.776 176.411 174.600 0.058 0.000 1.016 583 S CA 1.413 59.650 58.200 0.061 0.000 0.974 583 S CB -0.121 63.105 63.200 0.043 0.000 0.786 583 S HN 0.564 nan 8.310 nan 0.000 0.492 584 K N 0.963 121.386 120.400 0.039 0.000 2.400 584 K HA 0.181 4.502 4.320 0.002 0.000 0.194 584 K C -0.138 176.472 176.600 0.016 0.000 1.033 584 K CA 0.140 56.445 56.287 0.030 0.000 1.021 584 K CB 0.064 32.575 32.500 0.019 0.000 0.808 584 K HN 0.409 nan 8.250 nan 0.000 0.505 585 D N 1.427 121.823 120.400 -0.006 0.000 2.382 585 D HA 0.103 4.745 4.640 0.002 0.000 0.240 585 D C 0.112 176.391 176.300 -0.035 0.000 1.146 585 D CA 0.545 54.475 54.000 -0.116 0.000 0.897 585 D CB 0.794 41.409 40.800 -0.308 0.000 1.197 585 D HN -0.115 nan 8.370 nan 0.000 0.432 586 R N 1.395 121.837 120.500 -0.096 0.000 2.698 586 R HA 0.403 4.744 4.340 0.002 0.000 0.275 586 R C -2.600 173.779 176.300 0.131 0.000 1.001 586 R CA -1.781 54.367 56.100 0.080 0.000 0.896 586 R CB 1.771 32.122 30.300 0.085 0.000 1.218 586 R HN 0.249 nan 8.270 nan 0.000 0.462 587 P HA -0.026 nan 4.420 nan 0.000 0.271 587 P C -0.062 177.537 177.300 0.498 0.000 1.218 587 P CA -0.331 63.177 63.100 0.680 0.000 0.780 587 P CB 0.893 32.991 31.700 0.663 0.000 0.901 588 W N 5.179 126.747 121.300 0.446 0.000 2.322 588 W HA 0.223 4.884 4.660 0.002 0.000 0.328 588 W C -1.441 175.363 176.519 0.476 0.000 1.395 588 W CA 0.151 57.657 57.345 0.268 0.000 1.267 588 W CB 0.025 29.509 29.460 0.039 0.000 1.259 588 W HN 0.246 nan 8.180 nan 0.000 0.560 589 I N 9.588 129.837 120.570 -0.535 0.000 2.439 589 I HA 0.069 4.240 4.170 0.002 0.000 0.285 589 I C 0.715 176.580 176.117 -0.421 0.000 1.021 589 I CA -0.785 60.358 61.300 -0.262 0.000 1.091 589 I CB 1.246 39.154 38.000 -0.155 0.000 1.242 589 I HN 0.603 nan 8.210 nan 0.000 0.439 590 W N 6.615 127.775 121.300 -0.234 0.000 2.584 590 W HA -0.006 4.655 4.660 0.002 0.000 0.264 590 W C 0.848 177.563 176.519 0.327 0.000 1.264 590 W CA 0.675 58.131 57.345 0.186 0.000 1.306 590 W CB -1.059 28.779 29.460 0.631 0.000 1.110 590 W HN 0.596 nan 8.180 nan 0.000 0.606 591 N N 2.007 120.795 118.700 0.146 0.000 2.320 591 N HA 0.123 4.864 4.740 0.002 0.000 0.237 591 N C 0.049 175.479 175.510 -0.133 0.000 1.129 591 N CA -0.059 52.902 53.050 -0.148 0.000 0.854 591 N CB -0.967 37.344 38.487 -0.292 0.000 1.083 591 N HN 0.464 nan 8.380 nan 0.000 0.504 592 I N -4.239 116.232 120.570 -0.165 0.000 3.002 592 I HA 0.740 4.911 4.170 0.002 0.000 0.310 592 I C -2.982 172.834 176.117 -0.502 0.000 1.087 592 I CA -2.856 58.250 61.300 -0.323 0.000 1.017 592 I CB 2.335 40.126 38.000 -0.349 0.000 1.226 592 I HN -0.321 nan 8.210 nan 0.000 0.443 593 P HA 0.316 nan 4.420 nan 0.000 0.282 593 P C -1.740 175.159 177.300 -0.668 0.000 1.249 593 P CA -0.001 62.842 63.100 -0.429 0.000 0.806 593 P CB 0.242 31.784 31.700 -0.263 0.000 0.984 594 Y N 0.706 121.003 120.300 -0.006 0.000 2.426 594 Y HA 0.317 4.868 4.550 0.001 0.000 0.325 594 Y C 0.838 176.706 175.900 -0.053 0.000 0.989 594 Y CA -0.636 57.430 58.100 -0.056 0.000 1.284 594 Y CB 1.300 39.661 38.460 -0.165 0.000 1.104 594 Y HN 0.117 nan 8.280 nan 0.000 0.481 595 V N -1.916 118.061 119.914 0.106 0.000 3.330 595 V HA 0.355 4.476 4.120 0.002 0.000 0.309 595 V C 1.223 177.388 176.094 0.118 0.000 1.481 595 V CA 0.525 62.881 62.300 0.094 0.000 1.068 595 V CB -0.037 31.805 31.823 0.032 0.000 0.935 595 V HN 0.497 nan 8.190 nan 0.000 0.453 596 K N 1.096 121.586 120.400 0.150 0.000 2.137 596 K HA 0.755 5.077 4.320 0.002 0.000 0.202 596 K C 1.018 177.702 176.600 0.140 0.000 1.052 596 K CA 1.216 57.578 56.287 0.126 0.000 0.961 596 K CB -0.057 32.516 32.500 0.121 0.000 0.741 596 K HN 1.338 nan 8.250 nan 0.000 0.452 597 A N 0.681 123.622 122.820 0.203 0.000 2.515 597 A HA 0.702 5.024 4.320 0.002 0.000 0.298 597 A C -3.161 174.599 177.584 0.294 0.000 1.059 597 A CA -1.710 50.442 52.037 0.191 0.000 0.698 597 A CB 1.917 21.000 19.000 0.139 0.000 1.289 597 A HN 0.117 nan 8.150 nan 0.000 0.404 598 P HA 0.456 nan 4.420 nan 0.000 0.281 598 P C -1.118 176.239 177.300 0.095 0.000 1.264 598 P CA -0.170 63.081 63.100 0.252 0.000 0.824 598 P CB 0.897 32.691 31.700 0.158 0.000 1.092 599 D N -1.785 118.633 120.400 0.029 0.000 2.529 599 D HA 0.089 4.730 4.640 0.002 0.000 0.273 599 D C 0.952 177.168 176.300 -0.141 0.000 1.197 599 D CA -0.335 53.520 54.000 -0.242 0.000 1.070 599 D CB -0.952 39.568 40.800 -0.468 0.000 1.134 599 D HN 0.350 nan 8.370 nan 0.000 0.590 600 T N -3.595 110.817 114.554 -0.237 0.000 3.025 600 T HA -0.152 4.199 4.350 0.002 0.000 0.270 600 T C 0.934 175.397 174.700 -0.394 0.000 1.126 600 T CA 0.981 62.894 62.100 -0.312 0.000 1.105 600 T CB -0.511 68.106 68.868 -0.417 0.000 0.884 600 T HN 0.462 nan 8.240 nan 0.000 0.522 601 H N 0.203 119.268 119.070 -0.008 0.000 2.652 601 H HA 0.391 4.949 4.556 0.003 0.000 0.274 601 H C 1.927 177.286 175.328 0.051 0.000 1.021 601 H CA 0.232 56.297 56.048 0.029 0.000 1.187 601 H CB 0.578 30.368 29.762 0.048 0.000 1.505 601 H HN 0.573 nan 8.280 nan 0.000 0.530 602 G N 1.380 110.253 108.800 0.121 0.000 2.175 602 G HA2 -0.244 3.717 3.960 0.002 0.000 0.244 602 G HA3 -0.244 3.717 3.960 0.002 0.000 0.244 602 G C 0.003 175.001 174.900 0.163 0.000 0.982 602 G CA -0.216 44.955 45.100 0.118 0.000 0.641 602 G HN 0.284 nan 8.290 nan 0.000 0.527 603 N N 0.155 118.992 118.700 0.229 0.000 2.472 603 N HA 0.755 5.496 4.740 0.002 0.000 0.289 603 N C 0.528 176.298 175.510 0.433 0.000 1.156 603 N CA -0.366 52.857 53.050 0.288 0.000 0.940 603 N CB 0.886 39.556 38.487 0.306 0.000 1.200 603 N HN 0.067 nan 8.380 nan 0.000 0.511 604 M N -0.126 119.684 119.600 0.350 0.000 2.679 604 M HA 0.370 4.851 4.480 0.002 0.000 0.287 604 M C -0.255 176.204 176.300 0.265 0.000 1.202 604 M CA -0.537 54.948 55.300 0.310 0.000 0.911 604 M CB 1.215 33.912 32.600 0.162 0.000 1.556 604 M HN 0.494 nan 8.290 nan 0.000 0.511 605 W N 1.410 122.572 121.300 -0.229 0.000 2.475 605 W HA 0.615 5.276 4.660 0.002 0.000 0.320 605 W C -2.158 174.292 176.519 -0.115 0.000 1.022 605 W CA -0.524 56.721 57.345 -0.166 0.000 1.240 605 W CB 1.284 30.564 29.460 -0.300 0.000 1.328 605 W HN 0.242 nan 8.180 nan 0.000 0.439 606 V N 7.927 127.548 119.914 -0.489 0.000 2.380 606 V HA 0.185 4.307 4.120 0.002 0.000 0.268 606 V C -1.872 173.868 176.094 -0.589 0.000 1.008 606 V CA -1.223 60.816 62.300 -0.434 0.000 0.823 606 V CB 1.131 32.811 31.823 -0.238 0.000 1.053 606 V HN 0.436 nan 8.190 nan 0.000 0.446 607 P HA 0.641 nan 4.420 nan 0.000 0.274 607 P C 0.060 177.142 177.300 -0.363 0.000 1.237 607 P CA 0.282 63.030 63.100 -0.587 0.000 0.793 607 P CB 0.978 32.401 31.700 -0.462 0.000 0.977 608 S N 0.000 115.515 115.700 -0.308 0.000 2.498 608 S HA 0.000 4.471 4.470 0.002 0.000 0.327 608 S CA 0.000 58.071 58.200 -0.215 0.000 1.107 608 S CB 0.000 63.090 63.200 -0.184 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517