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 1ogu_1_B DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITXXTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.975 175.900 0.125 0.000 1.272 178 Y CA 0.000 58.167 58.100 0.112 0.000 1.940 178 Y CB 0.000 38.496 38.460 0.059 0.000 1.050 179 H N 0.771 119.915 119.070 0.122 0.000 2.353 179 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 179 H C 1.720 177.129 175.328 0.136 0.000 1.090 179 H CA 2.104 58.220 56.048 0.113 0.000 1.327 179 H CB -0.180 29.624 29.762 0.070 0.000 1.383 179 H HN 0.611 nan 8.280 nan 0.000 0.508 180 E N 0.883 120.708 120.200 -0.626 0.000 2.076 180 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 180 E C 1.492 178.078 176.600 -0.023 0.000 0.979 180 E CA 0.827 57.016 56.400 -0.352 0.000 0.807 180 E CB 0.159 29.599 29.700 -0.433 0.000 0.761 180 E HN 0.337 nan 8.360 nan 0.000 0.454 181 D N 0.938 121.351 120.400 0.022 0.000 2.123 181 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 181 D C 2.070 178.456 176.300 0.143 0.000 0.992 181 D CA 1.194 55.255 54.000 0.102 0.000 0.833 181 D CB -0.207 40.688 40.800 0.158 0.000 0.954 181 D HN 0.354 nan 8.370 nan 0.000 0.455 182 I N 0.355 121.018 120.570 0.155 0.000 2.252 182 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 182 I C 2.522 178.727 176.117 0.146 0.000 1.102 182 I CA 0.968 62.363 61.300 0.158 0.000 1.385 182 I CB -0.351 37.726 38.000 0.128 0.000 1.064 182 I HN 0.160 nan 8.210 nan 0.000 0.414 183 H N 1.017 120.121 119.070 0.056 0.000 2.321 183 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 183 H C 2.172 177.576 175.328 0.126 0.000 1.087 183 H CA 2.126 58.217 56.048 0.072 0.000 1.319 183 H CB 0.077 29.892 29.762 0.088 0.000 1.379 183 H HN 0.190 nan 8.280 nan 0.000 0.501 184 T N 0.657 115.273 114.554 0.103 0.000 2.665 184 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 184 T C 1.732 176.478 174.700 0.076 0.000 1.035 184 T CA 1.699 63.837 62.100 0.062 0.000 1.151 184 T CB -0.734 68.197 68.868 0.106 0.000 0.862 184 T HN 0.416 nan 8.240 nan 0.000 0.438 185 Y N 1.451 121.747 120.300 -0.007 0.000 2.224 185 Y HA 0.005 4.555 4.550 -0.000 0.000 0.289 185 Y C 1.933 177.827 175.900 -0.009 0.000 1.146 185 Y CA 0.848 58.946 58.100 -0.003 0.000 1.182 185 Y CB -0.487 37.973 38.460 0.001 0.000 0.983 185 Y HN 0.175 nan 8.280 nan 0.000 0.524 186 L N -0.732 120.422 121.223 -0.115 0.000 2.179 186 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 186 L C 2.544 179.420 176.870 0.009 0.000 1.096 186 L CA 0.649 55.374 54.840 -0.193 0.000 0.779 186 L CB -0.428 41.432 42.059 -0.333 0.000 0.922 186 L HN 0.018 nan 8.230 nan 0.000 0.443 187 R N 0.361 120.871 120.500 0.016 0.000 2.096 187 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 187 R C 2.016 178.306 176.300 -0.016 0.000 1.127 187 R CA 1.376 57.493 56.100 0.028 0.000 0.968 187 R CB -0.398 29.852 30.300 -0.083 0.000 0.861 187 R HN 0.532 nan 8.270 nan 0.000 0.440 188 E N 0.087 120.247 120.200 -0.067 0.000 2.028 188 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 188 E C 1.750 178.278 176.600 -0.120 0.000 0.988 188 E CA 0.861 57.218 56.400 -0.072 0.000 0.799 188 E CB 0.071 29.745 29.700 -0.043 0.000 0.755 188 E HN 0.016 nan 8.360 nan 0.000 0.447 189 M N 1.471 120.914 119.600 -0.261 0.000 2.149 189 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 189 M C 2.258 178.507 176.300 -0.085 0.000 1.064 189 M CA 1.930 57.090 55.300 -0.232 0.000 1.102 189 M CB -1.280 31.080 32.600 -0.401 0.000 1.369 189 M HN 0.346 nan 8.290 nan 0.000 0.408 190 E N 0.116 120.302 120.200 -0.022 0.000 2.204 190 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 190 E C 1.785 178.398 176.600 0.020 0.000 0.990 190 E CA 1.417 57.843 56.400 0.043 0.000 0.821 190 E CB -0.436 29.342 29.700 0.129 0.000 0.750 190 E HN 0.302 nan 8.360 nan 0.000 0.477 191 V N 1.548 121.464 119.914 0.003 0.000 2.323 191 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 191 V C 2.240 178.335 176.094 0.002 0.000 1.041 191 V CA 2.072 64.375 62.300 0.005 0.000 1.025 191 V CB -0.432 31.393 31.823 0.004 0.000 0.656 191 V HN 0.232 nan 8.190 nan 0.000 0.451 192 K N -0.823 119.571 120.400 -0.011 0.000 2.362 192 K HA -0.076 4.244 4.320 -0.000 0.000 0.200 192 K C 1.702 178.301 176.600 -0.001 0.000 1.046 192 K CA 1.260 57.543 56.287 -0.007 0.000 0.952 192 K CB -0.231 32.260 32.500 -0.015 0.000 0.753 192 K HN 0.438 nan 8.250 nan 0.000 0.466 193 C N 0.788 120.090 119.300 0.003 0.000 3.038 193 C HA 0.164 4.624 4.460 -0.000 0.000 0.279 193 C C 0.731 175.740 174.990 0.033 0.000 1.276 193 C CA -0.766 58.262 59.018 0.017 0.000 1.697 193 C CB -0.455 27.293 27.740 0.014 0.000 2.032 193 C HN 0.257 nan 8.230 nan 0.000 0.636 194 K N 2.714 123.131 120.400 0.030 0.000 2.379 194 K HA 0.187 4.507 4.320 -0.000 0.000 0.284 194 K C -2.158 174.468 176.600 0.043 0.000 1.044 194 K CA -0.808 55.503 56.287 0.040 0.000 0.974 194 K CB 0.589 33.108 32.500 0.031 0.000 0.962 194 K HN 0.149 nan 8.250 nan 0.000 0.474 195 P HA 0.008 nan 4.420 nan 0.000 0.271 195 P C -1.016 176.340 177.300 0.093 0.000 1.233 195 P CA -0.063 63.084 63.100 0.079 0.000 0.789 195 P CB 0.406 32.190 31.700 0.140 0.000 0.951 196 K N 1.050 121.516 120.400 0.110 0.000 2.363 196 K HA 0.072 4.392 4.320 -0.000 0.000 0.289 196 K C 1.235 177.925 176.600 0.150 0.000 1.063 196 K CA -0.249 56.105 56.287 0.113 0.000 0.967 196 K CB 0.139 32.699 32.500 0.099 0.000 0.987 196 K HN 0.141 nan 8.250 nan 0.000 0.473 197 V N 2.800 122.748 119.914 0.057 0.000 2.363 197 V HA -0.281 3.839 4.120 -0.000 0.000 0.254 197 V C 2.062 178.132 176.094 -0.039 0.000 1.074 197 V CA 2.385 64.683 62.300 -0.004 0.000 1.069 197 V CB -0.635 31.156 31.823 -0.054 0.000 0.659 197 V HN 1.028 nan 8.190 nan 0.000 0.455 198 G N -0.943 107.852 108.800 -0.009 0.000 2.813 198 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 198 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 198 G C 1.241 176.111 174.900 -0.050 0.000 1.150 198 G CA 0.528 45.605 45.100 -0.039 0.000 0.785 198 G HN 0.738 nan 8.290 nan 0.000 0.535 199 Y N 0.136 120.427 120.300 -0.015 0.000 2.241 199 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 199 Y C 2.306 178.204 175.900 -0.004 0.000 1.166 199 Y CA 1.519 59.614 58.100 -0.009 0.000 1.203 199 Y CB -0.484 37.975 38.460 -0.002 0.000 0.977 199 Y HN 0.176 nan 8.280 nan 0.000 0.529 200 M N 1.162 120.503 119.600 -0.432 0.000 2.175 200 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 200 M C 2.262 178.514 176.300 -0.081 0.000 1.063 200 M CA 1.646 56.780 55.300 -0.276 0.000 1.119 200 M CB -0.489 31.881 32.600 -0.383 0.000 1.377 200 M HN 0.321 nan 8.290 nan 0.000 0.415 201 K N -0.300 120.051 120.400 -0.081 0.000 2.211 201 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 201 K C 1.234 177.832 176.600 -0.003 0.000 1.047 201 K CA 1.057 57.321 56.287 -0.039 0.000 0.935 201 K CB 0.063 32.536 32.500 -0.044 0.000 0.728 201 K HN 0.294 nan 8.250 nan 0.000 0.452 202 K N 0.458 120.873 120.400 0.025 0.000 2.444 202 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 202 K C 0.179 176.813 176.600 0.056 0.000 1.024 202 K CA 0.274 56.586 56.287 0.041 0.000 1.077 202 K CB 0.488 33.020 32.500 0.054 0.000 0.833 202 K HN 0.183 nan 8.250 nan 0.000 0.517 203 Q N 1.660 121.504 119.800 0.074 0.000 2.322 203 Q HA 0.112 4.452 4.340 -0.000 0.000 0.256 203 Q C -1.631 174.397 176.000 0.048 0.000 0.960 203 Q CA -1.562 54.291 55.803 0.082 0.000 0.934 203 Q CB 1.346 30.163 28.738 0.132 0.000 1.200 203 Q HN -0.005 nan 8.270 nan 0.000 0.435 204 P HA -0.160 nan 4.420 nan 0.000 0.215 204 P C 0.477 177.792 177.300 0.026 0.000 1.153 204 P CA 1.337 64.452 63.100 0.025 0.000 0.853 204 P CB 0.546 32.258 31.700 0.021 0.000 0.788 205 D N -0.935 119.486 120.400 0.035 0.000 2.407 205 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 205 D C 0.822 177.146 176.300 0.039 0.000 1.083 205 D CA -0.181 53.839 54.000 0.033 0.000 0.844 205 D CB 0.184 41.004 40.800 0.033 0.000 0.967 205 D HN 0.207 nan 8.370 nan 0.000 0.506 206 I N -1.449 119.153 120.570 0.052 0.000 2.846 206 I HA 0.643 4.813 4.170 -0.000 0.000 0.307 206 I C -0.715 175.429 176.117 0.045 0.000 1.053 206 I CA -0.736 60.599 61.300 0.059 0.000 1.050 206 I CB 2.226 40.280 38.000 0.091 0.000 1.239 206 I HN -0.186 nan 8.210 nan 0.000 0.439 207 T N -0.499 114.076 114.554 0.035 0.000 2.916 207 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 207 T C 0.618 175.323 174.700 0.009 0.000 1.055 207 T CA -0.838 61.267 62.100 0.010 0.000 1.009 207 T CB 1.535 70.406 68.868 0.005 0.000 1.118 207 T HN 0.637 nan 8.240 nan 0.000 0.497 208 N N 1.133 119.819 118.700 -0.023 0.000 2.133 208 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 208 N C 2.007 177.533 175.510 0.026 0.000 1.012 208 N CA 1.915 54.955 53.050 -0.018 0.000 0.871 208 N CB -0.466 37.998 38.487 -0.038 0.000 1.011 208 N HN 0.757 nan 8.380 nan 0.000 0.435 209 S N 0.539 116.253 115.700 0.024 0.000 2.395 209 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 209 S C 1.950 176.583 174.600 0.055 0.000 1.027 209 S CA 0.496 58.720 58.200 0.040 0.000 0.965 209 S CB -0.027 63.184 63.200 0.017 0.000 0.812 209 S HN 0.251 nan 8.310 nan 0.000 0.482 210 M N 0.987 120.616 119.600 0.048 0.000 2.229 210 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 210 M C 2.509 178.856 176.300 0.079 0.000 1.063 210 M CA 1.352 56.686 55.300 0.056 0.000 1.114 210 M CB -0.526 32.102 32.600 0.047 0.000 1.387 210 M HN 0.335 nan 8.290 nan 0.000 0.420 211 R N 1.322 121.876 120.500 0.089 0.000 2.092 211 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 211 R C 2.213 178.581 176.300 0.114 0.000 1.119 211 R CA 1.474 57.642 56.100 0.113 0.000 0.970 211 R CB -0.233 30.143 30.300 0.127 0.000 0.864 211 R HN 0.348 nan 8.270 nan 0.000 0.440 212 A N 1.465 124.350 122.820 0.109 0.000 1.877 212 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 212 A C 2.162 179.825 177.584 0.130 0.000 1.186 212 A CA 1.549 53.661 52.037 0.124 0.000 0.620 212 A CB -0.564 18.533 19.000 0.161 0.000 0.822 212 A HN 0.352 nan 8.150 nan 0.000 0.443 213 I N -0.822 119.823 120.570 0.124 0.000 2.118 213 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 213 I C 2.447 178.667 176.117 0.172 0.000 1.070 213 I CA 1.667 63.043 61.300 0.128 0.000 1.327 213 I CB -0.382 37.668 38.000 0.084 0.000 1.034 213 I HN 0.437 nan 8.210 nan 0.000 0.405 214 L N 0.283 121.602 121.223 0.161 0.000 2.012 214 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 214 L C 2.417 179.455 176.870 0.280 0.000 1.073 214 L CA 1.856 56.835 54.840 0.232 0.000 0.748 214 L CB -0.504 41.660 42.059 0.175 0.000 0.891 214 L HN 0.023 nan 8.230 nan 0.000 0.431 215 V N -0.199 119.820 119.914 0.174 0.000 2.343 215 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 215 V C 2.310 178.467 176.094 0.105 0.000 1.051 215 V CA 1.982 64.350 62.300 0.114 0.000 1.036 215 V CB -0.826 31.032 31.823 0.058 0.000 0.654 215 V HN 0.608 nan 8.190 nan 0.000 0.451 216 D N -1.201 119.276 120.400 0.127 0.000 2.104 216 D HA -0.286 4.354 4.640 -0.000 0.000 0.194 216 D C 1.891 178.289 176.300 0.165 0.000 0.994 216 D CA 1.659 55.729 54.000 0.117 0.000 0.830 216 D CB -0.240 40.634 40.800 0.124 0.000 0.959 216 D HN 0.528 nan 8.370 nan 0.000 0.452 217 W N 0.841 122.170 121.300 0.050 0.000 2.342 217 W HA -0.140 4.520 4.660 -0.000 0.000 0.297 217 W C 1.739 178.301 176.519 0.072 0.000 1.213 217 W CA 1.285 58.666 57.345 0.060 0.000 1.251 217 W CB -0.377 29.121 29.460 0.064 0.000 1.136 217 W HN 0.071 nan 8.180 nan 0.000 0.526 218 L N -0.557 120.652 121.223 -0.023 0.000 2.056 218 L HA -0.244 4.096 4.340 -0.000 0.000 0.207 218 L C 2.344 179.114 176.870 -0.167 0.000 1.078 218 L CA 1.234 55.961 54.840 -0.188 0.000 0.749 218 L CB -1.245 40.800 42.059 -0.023 0.000 0.901 218 L HN -0.169 nan 8.230 nan 0.000 0.433 219 V N 0.043 119.911 119.914 -0.076 0.000 2.282 219 V HA -0.332 3.787 4.120 -0.000 0.000 0.249 219 V C 2.402 178.454 176.094 -0.071 0.000 1.057 219 V CA 2.073 64.344 62.300 -0.048 0.000 1.032 219 V CB -0.640 31.181 31.823 -0.003 0.000 0.645 219 V HN 0.497 nan 8.190 nan 0.000 0.447 220 E N 0.065 120.206 120.200 -0.099 0.000 2.038 220 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 220 E C 2.263 178.761 176.600 -0.170 0.000 1.000 220 E CA 1.751 58.083 56.400 -0.114 0.000 0.803 220 E CB -0.421 29.227 29.700 -0.087 0.000 0.750 220 E HN 0.500 nan 8.360 nan 0.000 0.448 221 V N 1.238 120.950 119.914 -0.337 0.000 2.317 221 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 221 V C 2.428 178.518 176.094 -0.006 0.000 1.065 221 V CA 2.111 64.279 62.300 -0.220 0.000 1.049 221 V CB -1.224 30.330 31.823 -0.448 0.000 0.651 221 V HN 0.441 nan 8.190 nan 0.000 0.450 222 G N -0.972 107.807 108.800 -0.035 0.000 2.422 222 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 222 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 222 G C 1.543 176.466 174.900 0.038 0.000 1.146 222 G CA 0.606 45.726 45.100 0.033 0.000 0.769 222 G HN 0.483 nan 8.290 nan 0.000 0.547 223 E N 0.322 120.518 120.200 -0.007 0.000 2.051 223 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 223 E C 2.354 178.914 176.600 -0.067 0.000 0.979 223 E CA 0.918 57.308 56.400 -0.015 0.000 0.803 223 E CB -0.218 29.469 29.700 -0.021 0.000 0.761 223 E HN 0.452 nan 8.360 nan 0.000 0.451 224 E N 0.323 120.446 120.200 -0.127 0.000 2.065 224 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 224 E C 1.265 177.588 176.600 -0.461 0.000 1.016 224 E CA 1.472 57.691 56.400 -0.302 0.000 0.818 224 E CB -0.337 29.137 29.700 -0.377 0.000 0.749 224 E HN 0.318 nan 8.360 nan 0.000 0.453 225 Y N -0.109 120.152 120.300 -0.067 0.000 2.468 225 Y HA 0.290 4.840 4.550 -0.000 0.000 0.268 225 Y C 0.018 175.905 175.900 -0.022 0.000 1.177 225 Y CA 0.098 58.160 58.100 -0.062 0.000 1.265 225 Y CB 0.266 38.661 38.460 -0.108 0.000 1.103 225 Y HN -0.111 nan 8.280 nan 0.000 0.522 226 K N 0.768 121.206 120.400 0.063 0.000 3.148 226 K HA -0.204 4.116 4.320 -0.000 0.000 0.267 226 K C -0.727 175.935 176.600 0.103 0.000 0.996 226 K CA 0.154 56.478 56.287 0.063 0.000 0.737 226 K CB -1.754 30.765 32.500 0.033 0.000 1.308 226 K HN 0.357 nan 8.250 nan 0.000 0.470 227 L N 0.912 122.206 121.223 0.119 0.000 2.439 227 L HA 0.164 4.504 4.340 -0.000 0.000 0.261 227 L C 1.280 178.222 176.870 0.120 0.000 1.153 227 L CA -0.820 54.095 54.840 0.125 0.000 0.808 227 L CB 0.533 42.667 42.059 0.126 0.000 1.126 227 L HN 0.155 nan 8.230 nan 0.000 0.460 228 Q N 1.065 120.937 119.800 0.121 0.000 2.421 228 Q HA 0.013 4.353 4.340 -0.000 0.000 0.255 228 Q C 0.640 176.725 176.000 0.143 0.000 1.013 228 Q CA 0.040 55.919 55.803 0.128 0.000 0.895 228 Q CB 0.477 29.283 28.738 0.113 0.000 1.271 228 Q HN 0.445 nan 8.270 nan 0.000 0.460 229 N N 1.414 120.219 118.700 0.175 0.000 2.223 229 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 229 N C 1.383 177.040 175.510 0.245 0.000 1.016 229 N CA 0.923 54.103 53.050 0.217 0.000 0.863 229 N CB 0.093 38.740 38.487 0.266 0.000 0.983 229 N HN 0.540 nan 8.380 nan 0.000 0.429 230 E N 0.676 120.971 120.200 0.159 0.000 2.058 230 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 230 E C 1.522 178.194 176.600 0.120 0.000 0.997 230 E CA 1.692 58.162 56.400 0.118 0.000 0.801 230 E CB -0.560 29.188 29.700 0.080 0.000 0.746 230 E HN 0.238 nan 8.360 nan 0.000 0.450 231 T N 1.639 116.259 114.554 0.109 0.000 2.653 231 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 231 T C 1.773 176.484 174.700 0.019 0.000 1.035 231 T CA 1.454 63.599 62.100 0.076 0.000 1.154 231 T CB -0.440 68.489 68.868 0.102 0.000 0.862 231 T HN 0.209 nan 8.240 nan 0.000 0.441 232 L N 0.295 121.542 121.223 0.041 0.000 1.994 232 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 232 L C 2.652 179.460 176.870 -0.104 0.000 1.071 232 L CA 1.825 56.645 54.840 -0.033 0.000 0.745 232 L CB -0.579 41.458 42.059 -0.036 0.000 0.892 232 L HN 0.418 nan 8.230 nan 0.000 0.431 233 H N 0.051 119.083 119.070 -0.062 0.000 2.357 233 H HA -0.233 4.323 4.556 -0.000 0.000 0.296 233 H C 2.376 177.593 175.328 -0.185 0.000 1.108 233 H CA 2.100 58.096 56.048 -0.087 0.000 1.273 233 H CB -0.148 29.583 29.762 -0.052 0.000 1.367 233 H HN 0.406 nan 8.280 nan 0.000 0.498 234 L N -0.030 121.100 121.223 -0.155 0.000 2.056 234 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 234 L C 2.999 179.330 176.870 -0.899 0.000 1.078 234 L CA 0.810 55.336 54.840 -0.522 0.000 0.749 234 L CB -0.459 41.294 42.059 -0.510 0.000 0.901 234 L HN 0.202 nan 8.230 nan 0.000 0.433 235 A N -0.251 122.252 122.820 -0.529 0.000 1.908 235 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 235 A C 2.327 179.783 177.584 -0.214 0.000 1.181 235 A CA 1.917 53.739 52.037 -0.358 0.000 0.627 235 A CB -0.835 18.086 19.000 -0.131 0.000 0.818 235 A HN 0.204 nan 8.150 nan 0.000 0.445 236 V N 1.304 121.117 119.914 -0.168 0.000 2.358 236 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 236 V C 2.532 178.606 176.094 -0.034 0.000 1.047 236 V CA 2.008 64.268 62.300 -0.068 0.000 1.035 236 V CB -0.994 30.784 31.823 -0.075 0.000 0.658 236 V HN 0.798 nan 8.190 nan 0.000 0.452 237 N N 0.028 118.671 118.700 -0.094 0.000 2.104 237 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 237 N C 1.954 177.532 175.510 0.113 0.000 1.024 237 N CA 1.897 54.941 53.050 -0.010 0.000 0.853 237 N CB -0.208 38.256 38.487 -0.037 0.000 1.008 237 N HN 0.483 nan 8.380 nan 0.000 0.424 238 Y N 1.224 121.508 120.300 -0.027 0.000 2.224 238 Y HA -0.013 4.537 4.550 -0.000 0.000 0.289 238 Y C 2.455 178.349 175.900 -0.010 0.000 1.146 238 Y CA 0.284 58.360 58.100 -0.039 0.000 1.182 238 Y CB -0.694 37.718 38.460 -0.081 0.000 0.983 238 Y HN 0.084 nan 8.280 nan 0.000 0.524 239 I N -0.387 120.263 120.570 0.133 0.000 2.333 239 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 239 I C 1.841 177.995 176.117 0.062 0.000 1.106 239 I CA 1.182 62.532 61.300 0.084 0.000 1.411 239 I CB -0.262 37.779 38.000 0.068 0.000 1.082 239 I HN 0.023 nan 8.210 nan 0.000 0.420 240 D N 0.836 121.272 120.400 0.060 0.000 2.144 240 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 240 D C 2.331 178.524 176.300 -0.179 0.000 0.984 240 D CA 1.157 55.151 54.000 -0.010 0.000 0.834 240 D CB -0.118 40.785 40.800 0.171 0.000 0.955 240 D HN 0.243 nan 8.370 nan 0.000 0.465 241 R N -0.735 119.748 120.500 -0.029 0.000 2.073 241 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 241 R C 2.192 178.452 176.300 -0.067 0.000 1.120 241 R CA 0.449 56.527 56.100 -0.038 0.000 0.967 241 R CB -0.331 29.990 30.300 0.036 0.000 0.862 241 R HN 0.154 nan 8.270 nan 0.000 0.436 242 F N 1.053 120.916 119.950 -0.145 0.000 2.146 242 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 242 F C 1.660 177.332 175.800 -0.213 0.000 1.096 242 F CA 1.315 59.227 58.000 -0.146 0.000 1.275 242 F CB 0.082 39.019 39.000 -0.105 0.000 1.008 242 F HN -0.077 nan 8.300 nan 0.000 0.480 243 L N -0.773 120.366 121.223 -0.141 0.000 2.478 243 L HA -0.090 4.250 4.340 -0.000 0.000 0.223 243 L C 2.180 178.640 176.870 -0.684 0.000 1.140 243 L CA 0.519 55.127 54.840 -0.388 0.000 0.842 243 L CB -0.583 41.160 42.059 -0.526 0.000 0.953 243 L HN 0.093 nan 8.230 nan 0.000 0.452 244 S N -0.511 114.827 115.700 -0.603 0.000 2.453 244 S HA -0.086 4.383 4.470 -0.000 0.000 0.231 244 S C 1.882 176.369 174.600 -0.188 0.000 1.005 244 S CA 1.377 59.374 58.200 -0.340 0.000 0.949 244 S CB 0.123 63.214 63.200 -0.182 0.000 0.774 244 S HN 0.616 nan 8.310 nan 0.000 0.510 245 S N -0.931 114.619 115.700 -0.250 0.000 2.649 245 S HA 0.391 4.861 4.470 -0.000 0.000 0.246 245 S C 0.239 174.676 174.600 -0.272 0.000 1.057 245 S CA -0.446 57.625 58.200 -0.215 0.000 1.051 245 S CB 0.237 63.319 63.200 -0.196 0.000 1.018 245 S HN 0.102 nan 8.310 nan 0.000 0.569 246 M N 2.570 121.931 119.600 -0.398 0.000 2.294 246 M HA 0.502 4.981 4.480 -0.000 0.000 0.335 246 M C -0.302 175.897 176.300 -0.168 0.000 1.079 246 M CA -0.312 54.760 55.300 -0.379 0.000 0.982 246 M CB 1.369 33.499 32.600 -0.782 0.000 1.651 246 M HN 0.224 nan 8.290 nan 0.000 0.437 247 S N 2.878 118.528 115.700 -0.083 0.000 2.513 247 S HA 0.654 5.124 4.470 -0.000 0.000 0.276 247 S C -0.692 173.928 174.600 0.033 0.000 1.254 247 S CA -0.486 57.709 58.200 -0.008 0.000 1.053 247 S CB 0.394 63.589 63.200 -0.007 0.000 0.958 247 S HN 0.507 nan 8.310 nan 0.000 0.491 248 V N 6.066 126.022 119.914 0.070 0.000 2.709 248 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 248 V C -0.182 175.956 176.094 0.073 0.000 1.062 248 V CA -0.945 61.411 62.300 0.093 0.000 0.901 248 V CB 1.815 33.723 31.823 0.141 0.000 1.003 248 V HN 0.853 nan 8.190 nan 0.000 0.425 249 L N 4.178 125.438 121.223 0.062 0.000 2.397 249 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 249 L C 2.009 178.912 176.870 0.056 0.000 1.148 249 L CA -0.386 54.485 54.840 0.052 0.000 0.825 249 L CB 0.818 42.904 42.059 0.044 0.000 1.117 249 L HN 0.872 nan 8.230 nan 0.000 0.456 250 R N 2.176 122.704 120.500 0.047 0.000 2.139 250 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 250 R C 1.576 177.904 176.300 0.045 0.000 1.145 250 R CA 1.672 57.797 56.100 0.043 0.000 0.976 250 R CB -0.787 29.531 30.300 0.030 0.000 0.866 250 R HN 0.835 nan 8.270 nan 0.000 0.449 251 G N 0.811 109.640 108.800 0.049 0.000 2.498 251 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 251 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 251 G C 1.193 176.186 174.900 0.156 0.000 1.119 251 G CA 0.371 45.513 45.100 0.069 0.000 0.766 251 G HN 0.194 nan 8.290 nan 0.000 0.552 252 K N -0.482 119.987 120.400 0.115 0.000 2.355 252 K HA 0.265 4.585 4.320 -0.000 0.000 0.198 252 K C 1.908 178.520 176.600 0.021 0.000 1.039 252 K CA -0.375 55.960 56.287 0.080 0.000 1.075 252 K CB 0.120 32.640 32.500 0.033 0.000 0.870 252 K HN 0.295 nan 8.250 nan 0.000 0.540 253 L N 1.908 123.162 121.223 0.052 0.000 2.083 253 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 253 L C 2.256 179.133 176.870 0.012 0.000 1.083 253 L CA 1.919 56.780 54.840 0.036 0.000 0.752 253 L CB -0.347 41.747 42.059 0.057 0.000 0.899 253 L HN 0.227 nan 8.230 nan 0.000 0.433 254 Q N -1.365 118.454 119.800 0.031 0.000 2.172 254 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 254 Q C 2.181 178.162 176.000 -0.031 0.000 0.964 254 Q CA 1.342 57.153 55.803 0.015 0.000 0.855 254 Q CB -0.134 28.581 28.738 -0.037 0.000 0.918 254 Q HN 0.505 nan 8.270 nan 0.000 0.444 255 L N -0.031 121.023 121.223 -0.281 0.000 2.046 255 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 255 L C 2.085 178.759 176.870 -0.327 0.000 1.077 255 L CA 1.482 55.948 54.840 -0.623 0.000 0.747 255 L CB -0.590 40.921 42.059 -0.914 0.000 0.896 255 L HN 0.092 nan 8.230 nan 0.000 0.432 256 V N -0.082 119.671 119.914 -0.268 0.000 2.295 256 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 256 V C 2.604 178.579 176.094 -0.198 0.000 1.049 256 V CA 1.803 63.904 62.300 -0.332 0.000 1.024 256 V CB -1.662 29.949 31.823 -0.353 0.000 0.648 256 V HN 0.619 nan 8.190 nan 0.000 0.447 257 G N -0.419 108.353 108.800 -0.047 0.000 2.418 257 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 257 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 257 G C 1.688 176.659 174.900 0.119 0.000 1.158 257 G CA 1.517 46.667 45.100 0.083 0.000 0.771 257 G HN 0.473 nan 8.290 nan 0.000 0.545 258 T N 1.778 116.423 114.554 0.152 0.000 2.684 258 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 258 T C 2.815 177.446 174.700 -0.115 0.000 1.036 258 T CA 1.676 63.868 62.100 0.154 0.000 1.148 258 T CB -0.429 68.566 68.868 0.211 0.000 0.863 258 T HN 0.373 nan 8.240 nan 0.000 0.436 259 A N 1.445 124.164 122.820 -0.169 0.000 1.902 259 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 259 A C 2.669 180.130 177.584 -0.204 0.000 1.181 259 A CA 1.826 53.722 52.037 -0.234 0.000 0.623 259 A CB -1.148 17.709 19.000 -0.238 0.000 0.818 259 A HN 0.510 nan 8.150 nan 0.000 0.443 260 A N -0.994 121.745 122.820 -0.134 0.000 1.883 260 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 260 A C 2.181 179.771 177.584 0.010 0.000 1.186 260 A CA 2.346 54.381 52.037 -0.004 0.000 0.624 260 A CB -0.492 18.525 19.000 0.028 0.000 0.822 260 A HN 0.525 nan 8.150 nan 0.000 0.444 261 M N -0.911 118.652 119.600 -0.062 0.000 2.229 261 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 261 M C 1.809 177.981 176.300 -0.215 0.000 1.063 261 M CA 1.298 56.566 55.300 -0.054 0.000 1.114 261 M CB -0.578 32.053 32.600 0.050 0.000 1.387 261 M HN 0.385 nan 8.290 nan 0.000 0.420 262 L N -0.217 120.664 121.223 -0.571 0.000 1.994 262 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 262 L C 2.023 178.746 176.870 -0.246 0.000 1.071 262 L CA 1.946 56.321 54.840 -0.776 0.000 0.745 262 L CB -0.976 40.580 42.059 -0.838 0.000 0.892 262 L HN 0.393 nan 8.230 nan 0.000 0.431 263 L N -0.451 120.689 121.223 -0.138 0.000 2.012 263 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 263 L C 2.702 179.669 176.870 0.162 0.000 1.073 263 L CA 1.342 56.176 54.840 -0.010 0.000 0.748 263 L CB -1.002 41.009 42.059 -0.081 0.000 0.891 263 L HN 0.412 nan 8.230 nan 0.000 0.431 264 A N -0.583 122.373 122.820 0.226 0.000 1.908 264 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 264 A C 2.503 180.209 177.584 0.203 0.000 1.181 264 A CA 2.225 54.396 52.037 0.224 0.000 0.627 264 A CB -0.666 18.351 19.000 0.030 0.000 0.818 264 A HN 0.409 nan 8.150 nan 0.000 0.445 265 S N -0.242 115.545 115.700 0.145 0.000 2.356 265 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 265 S C 1.933 176.623 174.600 0.151 0.000 1.032 265 S CA 1.664 59.964 58.200 0.165 0.000 1.005 265 S CB -0.275 63.060 63.200 0.226 0.000 0.867 265 S HN 0.626 nan 8.310 nan 0.000 0.449 266 K N 0.008 120.485 120.400 0.128 0.000 2.152 266 K HA -0.082 4.237 4.320 -0.000 0.000 0.206 266 K C 1.805 178.492 176.600 0.146 0.000 1.048 266 K CA 1.295 57.649 56.287 0.111 0.000 0.933 266 K CB -0.214 32.334 32.500 0.080 0.000 0.721 266 K HN 0.363 nan 8.250 nan 0.000 0.447 267 F N 1.205 121.187 119.950 0.055 0.000 2.149 267 F HA -0.104 4.423 4.527 -0.000 0.000 0.294 267 F C 2.274 178.101 175.800 0.046 0.000 1.095 267 F CA 1.308 59.345 58.000 0.060 0.000 1.276 267 F CB 0.218 39.283 39.000 0.109 0.000 1.023 267 F HN -0.111 nan 8.300 nan 0.000 0.480 268 E N 0.238 120.591 120.200 0.255 0.000 2.166 268 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 268 E C 0.267 176.897 176.600 0.050 0.000 0.967 268 E CA 0.313 56.812 56.400 0.164 0.000 0.840 268 E CB -0.101 29.753 29.700 0.256 0.000 0.795 268 E HN 0.242 nan 8.360 nan 0.000 0.470 269 E N 0.387 120.624 120.200 0.061 0.000 2.313 269 E HA 0.108 4.458 4.350 -0.000 0.000 0.272 269 E C 1.318 177.884 176.600 -0.056 0.000 1.038 269 E CA -0.171 56.249 56.400 0.034 0.000 0.863 269 E CB 1.180 30.935 29.700 0.091 0.000 1.060 269 E HN 0.182 nan 8.360 nan 0.000 0.402 270 I N 0.814 121.302 120.570 -0.137 0.000 2.252 270 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 270 I C 0.278 176.096 176.117 -0.498 0.000 1.102 270 I CA 1.271 62.343 61.300 -0.381 0.000 1.385 270 I CB -0.001 37.672 38.000 -0.545 0.000 1.064 270 I HN 0.363 nan 8.210 nan 0.000 0.414 271 Y N 1.742 122.062 120.300 0.033 0.000 2.787 271 Y HA 0.360 4.910 4.550 -0.000 0.000 0.352 271 Y C -2.271 173.660 175.900 0.051 0.000 1.027 271 Y CA -3.439 54.683 58.100 0.036 0.000 1.219 271 Y CB -0.216 38.263 38.460 0.032 0.000 1.110 271 Y HN -0.037 nan 8.280 nan 0.000 0.614 272 P HA 0.134 nan 4.420 nan 0.000 0.268 272 P C -2.474 174.912 177.300 0.144 0.000 1.204 272 P CA -1.151 62.047 63.100 0.163 0.000 0.768 272 P CB 0.618 32.407 31.700 0.148 0.000 0.842 273 P HA 0.024 nan 4.420 nan 0.000 0.267 273 P C 0.127 177.473 177.300 0.077 0.000 1.195 273 P CA 0.528 63.567 63.100 -0.102 0.000 0.773 273 P CB 0.420 31.741 31.700 -0.632 0.000 0.837 274 E N 0.237 120.447 120.200 0.017 0.000 2.318 274 E HA 0.074 4.424 4.350 -0.000 0.000 0.265 274 E C 1.256 177.972 176.600 0.194 0.000 1.069 274 E CA -0.740 55.722 56.400 0.104 0.000 0.893 274 E CB 0.693 30.427 29.700 0.056 0.000 1.076 274 E HN 0.075 nan 8.360 nan 0.000 0.414 275 V N 2.025 122.061 119.914 0.203 0.000 2.313 275 V HA -0.376 3.744 4.120 -0.000 0.000 0.253 275 V C 2.090 178.322 176.094 0.230 0.000 1.070 275 V CA 2.491 64.932 62.300 0.235 0.000 1.057 275 V CB -0.956 30.942 31.823 0.126 0.000 0.653 275 V HN 0.866 nan 8.190 nan 0.000 0.450 276 A N -0.310 122.594 122.820 0.140 0.000 1.892 276 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 276 A C 2.178 179.836 177.584 0.124 0.000 1.188 276 A CA 2.245 54.353 52.037 0.118 0.000 0.631 276 A CB -0.599 18.442 19.000 0.069 0.000 0.822 276 A HN 0.650 nan 8.150 nan 0.000 0.447 277 E N -1.255 118.958 120.200 0.022 0.000 2.118 277 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 277 E C 1.653 178.202 176.600 -0.085 0.000 0.992 277 E CA 1.427 57.775 56.400 -0.088 0.000 0.804 277 E CB -0.306 29.181 29.700 -0.354 0.000 0.741 277 E HN 0.715 nan 8.360 nan 0.000 0.458 278 F N 0.104 120.068 119.950 0.023 0.000 2.146 278 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 278 F C 2.296 178.205 175.800 0.181 0.000 1.096 278 F CA 0.697 58.744 58.000 0.079 0.000 1.275 278 F CB -0.627 38.393 39.000 0.033 0.000 1.008 278 F HN -0.119 nan 8.300 nan 0.000 0.480 279 V N -0.482 119.638 119.914 0.343 0.000 2.324 279 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 279 V C 2.092 178.349 176.094 0.272 0.000 1.060 279 V CA 2.214 64.681 62.300 0.278 0.000 1.042 279 V CB -1.084 30.869 31.823 0.217 0.000 0.650 279 V HN 0.469 nan 8.190 nan 0.000 0.450 280 Y N 1.785 122.174 120.300 0.147 0.000 2.163 280 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 280 Y C 2.316 178.319 175.900 0.172 0.000 1.136 280 Y CA 2.122 60.300 58.100 0.130 0.000 1.147 280 Y CB -0.295 38.227 38.460 0.102 0.000 0.987 280 Y HN 0.374 nan 8.280 nan 0.000 0.509 281 I N -0.316 120.393 120.570 0.231 0.000 2.567 281 I HA -0.052 4.118 4.170 -0.000 0.000 0.257 281 I C 1.088 177.397 176.117 0.320 0.000 1.184 281 I CA 0.892 62.326 61.300 0.224 0.000 1.451 281 I CB -1.208 37.020 38.000 0.380 0.000 1.089 281 I HN 0.253 nan 8.210 nan 0.000 0.441 286 Y N 0.767 121.070 120.300 0.005 0.000 2.576 286 Y HA 0.682 5.232 4.550 -0.000 0.000 0.346 286 Y C 0.925 176.841 175.900 0.028 0.000 1.018 286 Y CA -1.054 57.053 58.100 0.010 0.000 1.050 286 Y CB 1.703 40.170 38.460 0.011 0.000 1.280 286 Y HN 0.858 nan 8.280 nan 0.000 0.474 287 T N -2.128 112.545 114.554 0.198 0.000 2.849 287 T HA 0.224 4.574 4.350 -0.000 0.000 0.284 287 T C 1.182 175.955 174.700 0.121 0.000 1.004 287 T CA -0.765 61.413 62.100 0.129 0.000 1.021 287 T CB 1.275 70.195 68.868 0.087 0.000 1.013 287 T HN 0.763 nan 8.240 nan 0.000 0.527 288 K N 0.614 121.076 120.400 0.104 0.000 2.089 288 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 288 K C 2.253 178.886 176.600 0.055 0.000 1.048 288 K CA 1.899 58.238 56.287 0.086 0.000 0.926 288 K CB -0.241 32.308 32.500 0.081 0.000 0.714 288 K HN 0.751 nan 8.250 nan 0.000 0.448 289 K N 0.722 121.151 120.400 0.047 0.000 2.063 289 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 289 K C 2.025 178.632 176.600 0.012 0.000 1.048 289 K CA 1.742 58.045 56.287 0.027 0.000 0.928 289 K CB -0.027 32.489 32.500 0.025 0.000 0.713 289 K HN 0.293 nan 8.250 nan 0.000 0.442 290 Q N 0.082 119.895 119.800 0.021 0.000 2.124 290 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 290 Q C 2.140 178.101 176.000 -0.065 0.000 0.977 290 Q CA 1.549 57.343 55.803 -0.014 0.000 0.850 290 Q CB 0.063 28.814 28.738 0.021 0.000 0.901 290 Q HN 0.178 nan 8.270 nan 0.000 0.429 291 V N 0.456 120.348 119.914 -0.036 0.000 2.379 291 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 291 V C 2.011 178.064 176.094 -0.068 0.000 1.044 291 V CA 1.127 63.388 62.300 -0.065 0.000 1.036 291 V CB -0.276 31.551 31.823 0.007 0.000 0.664 291 V HN 0.265 nan 8.190 nan 0.000 0.453 292 L N -0.444 120.762 121.223 -0.028 0.000 2.109 292 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 292 L C 2.532 179.398 176.870 -0.008 0.000 1.086 292 L CA 1.667 56.499 54.840 -0.014 0.000 0.760 292 L CB -1.004 41.062 42.059 0.011 0.000 0.910 292 L HN 0.201 nan 8.230 nan 0.000 0.437 293 R N -1.395 119.089 120.500 -0.028 0.000 2.096 293 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 293 R C 2.106 178.381 176.300 -0.042 0.000 1.127 293 R CA 1.437 57.510 56.100 -0.046 0.000 0.968 293 R CB -0.442 29.825 30.300 -0.056 0.000 0.861 293 R HN 0.266 nan 8.270 nan 0.000 0.440 294 M N 1.303 120.856 119.600 -0.078 0.000 2.175 294 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 294 M C 1.953 178.180 176.300 -0.122 0.000 1.063 294 M CA 1.655 56.882 55.300 -0.121 0.000 1.119 294 M CB -0.286 32.193 32.600 -0.203 0.000 1.377 294 M HN 0.075 nan 8.290 nan 0.000 0.415 295 E N -1.408 118.730 120.200 -0.105 0.000 2.058 295 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 295 E C 2.059 178.607 176.600 -0.086 0.000 0.997 295 E CA 1.862 58.188 56.400 -0.122 0.000 0.801 295 E CB -0.390 29.247 29.700 -0.104 0.000 0.746 295 E HN 0.814 nan 8.360 nan 0.000 0.450 296 H N -0.624 118.370 119.070 -0.127 0.000 2.357 296 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 296 H C 2.216 177.483 175.328 -0.102 0.000 1.082 296 H CA 1.209 57.189 56.048 -0.112 0.000 1.342 296 H CB 0.051 29.783 29.762 -0.050 0.000 1.389 296 H HN 0.201 nan 8.280 nan 0.000 0.511 297 L N 0.360 121.671 121.223 0.146 0.000 2.012 297 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 297 L C 2.270 179.216 176.870 0.126 0.000 1.073 297 L CA 1.335 56.255 54.840 0.134 0.000 0.748 297 L CB -0.717 41.418 42.059 0.127 0.000 0.891 297 L HN 0.246 nan 8.230 nan 0.000 0.431 298 V N -0.585 119.337 119.914 0.014 0.000 2.407 298 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 298 V C 2.553 178.554 176.094 -0.154 0.000 1.055 298 V CA 1.801 64.092 62.300 -0.016 0.000 1.049 298 V CB -0.510 31.173 31.823 -0.233 0.000 0.662 298 V HN 0.429 nan 8.190 nan 0.000 0.455 299 L N -0.511 120.513 121.223 -0.332 0.000 2.042 299 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 299 L C 2.588 179.168 176.870 -0.483 0.000 1.076 299 L CA 1.789 56.229 54.840 -0.666 0.000 0.749 299 L CB -0.594 40.772 42.059 -1.155 0.000 0.893 299 L HN 0.291 nan 8.230 nan 0.000 0.432 300 K N -0.569 119.708 120.400 -0.205 0.000 2.025 300 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 300 K C 2.036 178.628 176.600 -0.014 0.000 1.049 300 K CA 1.099 57.377 56.287 -0.016 0.000 0.933 300 K CB -0.235 32.311 32.500 0.077 0.000 0.714 300 K HN 0.073 nan 8.250 nan 0.000 0.438 301 V N 1.796 121.703 119.914 -0.012 0.000 2.515 301 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 301 V C 1.892 177.955 176.094 -0.052 0.000 1.058 301 V CA 1.425 63.699 62.300 -0.043 0.000 1.064 301 V CB -0.300 31.475 31.823 -0.080 0.000 0.675 301 V HN 0.294 nan 8.190 nan 0.000 0.461 302 L N 0.653 121.837 121.223 -0.066 0.000 2.591 302 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 302 L C 1.400 178.238 176.870 -0.053 0.000 1.133 302 L CA 0.760 55.545 54.840 -0.090 0.000 0.880 302 L CB -1.031 40.915 42.059 -0.188 0.000 1.033 302 L HN 0.656 nan 8.230 nan 0.000 0.450 303 T N -3.146 111.406 114.554 -0.003 0.000 3.669 303 T HA -0.335 4.015 4.350 -0.000 0.000 0.371 303 T C 0.443 175.307 174.700 0.273 0.000 0.763 303 T CA 0.810 62.991 62.100 0.135 0.000 1.877 303 T CB -2.687 66.235 68.868 0.091 0.000 1.799 303 T HN 0.428 nan 8.240 nan 0.000 0.720 304 F N -1.383 118.508 119.950 -0.098 0.000 2.973 304 F HA -0.172 4.355 4.527 0.000 0.000 0.299 304 F C 0.553 176.287 175.800 -0.110 0.000 0.737 304 F CA 0.974 58.909 58.000 -0.109 0.000 1.151 304 F CB -1.596 37.360 39.000 -0.073 0.000 1.440 304 F HN 0.473 nan 8.300 nan 0.000 0.367 305 D N 2.252 122.658 120.400 0.009 0.000 2.508 305 D HA 0.267 4.907 4.640 -0.000 0.000 0.224 305 D C 1.200 177.426 176.300 -0.123 0.000 1.171 305 D CA 0.012 54.003 54.000 -0.015 0.000 1.006 305 D CB 0.267 41.068 40.800 0.003 0.000 1.073 305 D HN 0.370 nan 8.370 nan 0.000 0.513 306 L N 0.231 121.342 121.223 -0.187 0.000 2.554 306 L HA 0.158 4.497 4.340 -0.000 0.000 0.225 306 L C 1.453 178.067 176.870 -0.427 0.000 1.104 306 L CA 0.090 54.692 54.840 -0.397 0.000 0.866 306 L CB 0.196 41.919 42.059 -0.561 0.000 1.047 306 L HN 0.140 nan 8.230 nan 0.000 0.468 307 A N 1.342 124.009 122.820 -0.255 0.000 3.118 307 A HA 0.573 4.893 4.320 -0.000 0.000 0.256 307 A C 0.709 178.274 177.584 -0.031 0.000 1.667 307 A CA -0.232 51.723 52.037 -0.138 0.000 1.338 307 A CB -0.676 18.455 19.000 0.219 0.000 1.127 307 A HN 0.204 nan 8.150 nan 0.000 0.634 308 A N 2.045 124.836 122.820 -0.048 0.000 2.363 308 A HA 0.635 4.955 4.320 -0.000 0.000 0.270 308 A C -2.436 175.140 177.584 -0.013 0.000 1.121 308 A CA -1.464 50.571 52.037 -0.004 0.000 0.800 308 A CB -0.073 18.955 19.000 0.048 0.000 1.052 308 A HN 0.438 nan 8.150 nan 0.000 0.493 309 P HA 0.258 nan 4.420 nan 0.000 0.269 309 P C 0.071 177.399 177.300 0.048 0.000 1.209 309 P CA 0.263 63.356 63.100 -0.011 0.000 0.776 309 P CB 0.755 32.487 31.700 0.053 0.000 0.876 310 T N -2.341 112.226 114.554 0.022 0.000 2.887 310 T HA 0.312 4.662 4.350 -0.000 0.000 0.292 310 T C 0.944 175.665 174.700 0.035 0.000 1.087 310 T CA -0.744 61.374 62.100 0.029 0.000 1.009 310 T CB 0.570 69.405 68.868 -0.055 0.000 1.203 310 T HN -0.038 nan 8.240 nan 0.000 0.518 311 V N 1.356 121.246 119.914 -0.040 0.000 2.343 311 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 311 V C 2.793 178.748 176.094 -0.232 0.000 1.051 311 V CA 2.449 64.707 62.300 -0.069 0.000 1.036 311 V CB -1.304 30.500 31.823 -0.031 0.000 0.654 311 V HN 1.002 nan 8.190 nan 0.000 0.451 312 N N 0.485 118.875 118.700 -0.516 0.000 2.036 312 N HA -0.257 4.483 4.740 -0.000 0.000 0.195 312 N C 1.913 177.244 175.510 -0.298 0.000 1.037 312 N CA 2.078 54.872 53.050 -0.427 0.000 0.855 312 N CB -0.233 37.939 38.487 -0.525 0.000 1.033 312 N HN 0.604 nan 8.380 nan 0.000 0.423 313 Q N -1.311 118.331 119.800 -0.262 0.000 2.135 313 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 313 Q C 1.763 177.509 176.000 -0.424 0.000 0.981 313 Q CA 1.339 56.961 55.803 -0.302 0.000 0.856 313 Q CB -0.272 28.272 28.738 -0.324 0.000 0.902 313 Q HN 0.444 nan 8.270 nan 0.000 0.425 314 F N 0.705 120.454 119.950 -0.335 0.000 2.113 314 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 314 F C 2.096 177.357 175.800 -0.898 0.000 1.103 314 F CA 0.921 58.595 58.000 -0.543 0.000 1.248 314 F CB -0.338 38.349 39.000 -0.521 0.000 0.999 314 F HN -0.012 nan 8.300 nan 0.000 0.475 315 L N -0.796 120.061 121.223 -0.611 0.000 2.012 315 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 315 L C 2.507 178.669 176.870 -1.179 0.000 1.073 315 L CA 1.793 56.131 54.840 -0.837 0.000 0.748 315 L CB -1.022 40.635 42.059 -0.669 0.000 0.891 315 L HN 0.131 nan 8.230 nan 0.000 0.431 316 T N -0.993 113.061 114.554 -0.834 0.000 2.685 316 T HA -0.293 4.056 4.350 -0.000 0.000 0.268 316 T C 1.875 176.442 174.700 -0.220 0.000 1.034 316 T CA 1.623 63.438 62.100 -0.473 0.000 1.149 316 T CB -0.093 68.640 68.868 -0.225 0.000 0.860 316 T HN 0.394 nan 8.240 nan 0.000 0.449 317 Q N -0.936 118.736 119.800 -0.214 0.000 2.083 317 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 317 Q C 2.153 178.209 176.000 0.094 0.000 0.969 317 Q CA 1.151 56.945 55.803 -0.015 0.000 0.838 317 Q CB -0.133 28.616 28.738 0.019 0.000 0.900 317 Q HN 0.553 nan 8.270 nan 0.000 0.436 318 Y N -0.546 119.603 120.300 -0.252 0.000 2.224 318 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 318 Y C 2.034 177.714 175.900 -0.366 0.000 1.146 318 Y CA 0.392 58.215 58.100 -0.463 0.000 1.182 318 Y CB -0.699 37.361 38.460 -0.667 0.000 0.983 318 Y HN 0.121 nan 8.280 nan 0.000 0.524 319 F N -0.187 119.676 119.950 -0.146 0.000 2.192 319 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 319 F C 2.180 178.027 175.800 0.077 0.000 1.079 319 F CA 0.580 58.574 58.000 -0.010 0.000 1.303 319 F CB -1.490 37.555 39.000 0.074 0.000 1.024 319 F HN 0.045 nan 8.300 nan 0.000 0.494 320 L N -0.968 120.430 121.223 0.291 0.000 2.549 320 L HA -0.187 4.153 4.340 -0.000 0.000 0.230 320 L C 1.560 178.500 176.870 0.115 0.000 1.162 320 L CA 0.837 55.786 54.840 0.182 0.000 0.834 320 L CB -0.648 41.487 42.059 0.127 0.000 0.947 320 L HN 0.269 nan 8.230 nan 0.000 0.452 321 H N -0.806 118.291 119.070 0.044 0.000 2.505 321 H HA 0.196 4.752 4.556 -0.000 0.000 0.289 321 H C 0.197 175.586 175.328 0.102 0.000 1.052 321 H CA -0.222 55.839 56.048 0.022 0.000 1.156 321 H CB 0.462 30.181 29.762 -0.071 0.000 1.507 321 H HN 0.447 nan 8.280 nan 0.000 0.548 322 Q N 1.281 121.229 119.800 0.246 0.000 2.261 322 Q HA 0.141 4.481 4.340 -0.000 0.000 0.252 322 Q C -0.208 175.853 176.000 0.102 0.000 0.915 322 Q CA -0.242 55.692 55.803 0.219 0.000 0.915 322 Q CB 1.433 30.300 28.738 0.215 0.000 1.204 322 Q HN 0.047 nan 8.270 nan 0.000 0.421 323 Q N 3.562 123.407 119.800 0.075 0.000 2.454 323 Q HA 0.340 4.680 4.340 -0.000 0.000 0.255 323 Q C -2.311 173.701 176.000 0.020 0.000 1.034 323 Q CA -1.753 54.070 55.803 0.033 0.000 0.736 323 Q CB 0.868 29.618 28.738 0.020 0.000 1.210 323 Q HN 0.504 nan 8.270 nan 0.000 0.500 324 P HA 0.606 nan 4.420 nan 0.000 0.310 324 P C -0.916 176.394 177.300 0.016 0.000 1.309 324 P CA -0.749 62.358 63.100 0.012 0.000 0.769 324 P CB 0.622 32.322 31.700 0.000 0.000 1.327 325 A N 1.044 123.871 122.820 0.012 0.000 2.511 325 A HA 0.220 4.540 4.320 -0.000 0.000 0.242 325 A C 0.398 177.962 177.584 -0.034 0.000 1.069 325 A CA -0.018 52.018 52.037 -0.001 0.000 0.763 325 A CB -0.728 18.271 19.000 -0.002 0.000 1.001 325 A HN 0.640 nan 8.150 nan 0.000 0.498 326 N N 1.686 120.346 118.700 -0.066 0.000 2.410 326 N HA 0.158 4.898 4.740 -0.000 0.000 0.287 326 N C 0.375 175.780 175.510 -0.175 0.000 1.044 326 N CA -0.543 52.448 53.050 -0.098 0.000 0.881 326 N CB 1.542 39.983 38.487 -0.077 0.000 1.405 326 N HN 0.459 nan 8.380 nan 0.000 0.490 327 C N 2.831 121.997 119.300 -0.224 0.000 2.435 327 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 327 C C 2.266 176.975 174.990 -0.468 0.000 1.321 327 C CA 0.573 59.355 59.018 -0.394 0.000 1.752 327 C CB -0.379 27.038 27.740 -0.537 0.000 1.959 327 C HN 0.707 nan 8.230 nan 0.000 0.500 328 K N 0.519 120.731 120.400 -0.314 0.000 2.103 328 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 328 K C 1.901 178.444 176.600 -0.096 0.000 1.052 328 K CA 1.074 57.260 56.287 -0.169 0.000 0.945 328 K CB -0.290 32.160 32.500 -0.082 0.000 0.722 328 K HN 0.355 nan 8.250 nan 0.000 0.443 329 V N 2.415 122.257 119.914 -0.121 0.000 2.287 329 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 329 V C 2.119 178.149 176.094 -0.106 0.000 1.053 329 V CA 1.869 64.111 62.300 -0.097 0.000 1.027 329 V CB -0.582 31.173 31.823 -0.113 0.000 0.646 329 V HN 0.350 nan 8.190 nan 0.000 0.447 330 E N 0.576 120.587 120.200 -0.314 0.000 2.023 330 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 330 E C 2.397 179.028 176.600 0.052 0.000 1.003 330 E CA 1.783 57.849 56.400 -0.555 0.000 0.809 330 E CB -0.395 28.832 29.700 -0.789 0.000 0.755 330 E HN 0.535 nan 8.360 nan 0.000 0.449 331 S N 1.199 116.958 115.700 0.099 0.000 2.383 331 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 331 S C 1.951 176.717 174.600 0.278 0.000 1.030 331 S CA 0.799 59.199 58.200 0.334 0.000 1.002 331 S CB -0.243 63.221 63.200 0.440 0.000 0.829 331 S HN 0.117 nan 8.310 nan 0.000 0.467 332 L N 2.002 123.322 121.223 0.162 0.000 2.027 332 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 332 L C 2.403 179.354 176.870 0.135 0.000 1.074 332 L CA 1.823 56.747 54.840 0.139 0.000 0.745 332 L CB -1.253 40.859 42.059 0.089 0.000 0.898 332 L HN 0.238 nan 8.230 nan 0.000 0.433 333 A N -0.650 122.286 122.820 0.193 0.000 1.873 333 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 333 A C 2.349 180.060 177.584 0.211 0.000 1.193 333 A CA 2.513 54.712 52.037 0.270 0.000 0.629 333 A CB -0.683 18.674 19.000 0.596 0.000 0.826 333 A HN 0.525 nan 8.150 nan 0.000 0.447 334 M N -2.116 117.666 119.600 0.304 0.000 2.108 334 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 334 M C 2.051 178.346 176.300 -0.010 0.000 1.066 334 M CA 1.944 57.382 55.300 0.230 0.000 1.107 334 M CB -0.398 32.441 32.600 0.398 0.000 1.356 334 M HN 0.587 nan 8.290 nan 0.000 0.406 335 F N 1.109 120.787 119.950 -0.453 0.000 2.069 335 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 335 F C 1.741 177.254 175.800 -0.478 0.000 1.113 335 F CA 1.782 59.218 58.000 -0.940 0.000 1.214 335 F CB -0.563 37.882 39.000 -0.925 0.000 0.978 335 F HN -0.012 nan 8.300 nan 0.000 0.474 336 L N 0.010 120.890 121.223 -0.571 0.000 2.056 336 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 336 L C 2.888 179.505 176.870 -0.423 0.000 1.078 336 L CA 1.283 55.746 54.840 -0.628 0.000 0.749 336 L CB -1.709 40.090 42.059 -0.433 0.000 0.901 336 L HN 0.339 nan 8.230 nan 0.000 0.433 337 G N -0.293 108.376 108.800 -0.218 0.000 2.514 337 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 337 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 337 G C 1.449 176.286 174.900 -0.105 0.000 1.198 337 G CA 1.062 46.099 45.100 -0.105 0.000 0.780 337 G HN 0.399 nan 8.290 nan 0.000 0.565 338 E N -0.237 119.907 120.200 -0.095 0.000 2.097 338 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 338 E C 2.623 179.046 176.600 -0.295 0.000 1.000 338 E CA 0.698 57.001 56.400 -0.161 0.000 0.804 338 E CB -0.203 29.447 29.700 -0.084 0.000 0.740 338 E HN 0.464 nan 8.360 nan 0.000 0.454 339 L N 0.471 121.423 121.223 -0.453 0.000 2.012 339 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 339 L C 2.703 179.343 176.870 -0.382 0.000 1.073 339 L CA 1.495 56.058 54.840 -0.462 0.000 0.748 339 L CB -0.664 41.023 42.059 -0.618 0.000 0.891 339 L HN 0.274 nan 8.230 nan 0.000 0.431 340 S N 0.210 115.601 115.700 -0.515 0.000 2.423 340 S HA -0.228 4.242 4.470 -0.000 0.000 0.238 340 S C 1.886 176.327 174.600 -0.266 0.000 1.028 340 S CA 1.241 59.022 58.200 -0.698 0.000 1.000 340 S CB -0.788 61.866 63.200 -0.911 0.000 0.797 340 S HN 0.432 nan 8.310 nan 0.000 0.487 341 L N 0.361 121.465 121.223 -0.199 0.000 2.191 341 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 341 L C 2.476 179.324 176.870 -0.038 0.000 1.103 341 L CA 0.846 55.618 54.840 -0.112 0.000 0.769 341 L CB -0.609 41.331 42.059 -0.197 0.000 0.908 341 L HN 0.355 nan 8.230 nan 0.000 0.438 342 I N -0.641 119.894 120.570 -0.059 0.000 2.353 342 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 342 I C 0.315 176.484 176.117 0.087 0.000 1.119 342 I CA 1.097 62.392 61.300 -0.009 0.000 1.417 342 I CB -0.505 37.431 38.000 -0.105 0.000 1.078 342 I HN 0.186 nan 8.210 nan 0.000 0.421 343 D N 1.549 122.043 120.400 0.156 0.000 2.473 343 D HA 0.348 4.988 4.640 -0.000 0.000 0.226 343 D C 1.232 177.655 176.300 0.205 0.000 1.089 343 D CA -0.001 54.132 54.000 0.222 0.000 0.883 343 D CB 1.805 42.788 40.800 0.305 0.000 1.029 343 D HN 0.003 nan 8.370 nan 0.000 0.517 344 A N 2.483 125.364 122.820 0.101 0.000 1.927 344 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 344 A C 1.072 178.641 177.584 -0.025 0.000 1.185 344 A CA 1.324 53.381 52.037 0.033 0.000 0.639 344 A CB -0.022 18.944 19.000 -0.057 0.000 0.820 344 A HN 0.418 nan 8.150 nan 0.000 0.451 345 D N -1.372 119.001 120.400 -0.045 0.000 2.349 345 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 345 D C -2.064 174.163 176.300 -0.122 0.000 1.071 345 D CA -2.127 51.810 54.000 -0.106 0.000 0.832 345 D CB 1.576 42.317 40.800 -0.098 0.000 1.086 345 D HN 0.106 nan 8.370 nan 0.000 0.504 346 P HA 0.060 nan 4.420 nan 0.000 0.267 346 P C 0.470 177.558 177.300 -0.353 0.000 1.289 346 P CA 0.053 62.936 63.100 -0.361 0.000 0.866 346 P CB 0.113 31.555 31.700 -0.430 0.000 1.309 347 Y N -0.533 119.788 120.300 0.035 0.000 2.516 347 Y HA 0.011 4.560 4.550 -0.000 0.000 0.291 347 Y C 2.137 178.055 175.900 0.030 0.000 1.131 347 Y CA 0.233 58.400 58.100 0.112 0.000 1.281 347 Y CB -0.879 37.658 38.460 0.129 0.000 1.013 347 Y HN -0.173 nan 8.280 nan 0.000 0.554 348 L N 1.088 122.351 121.223 0.067 0.000 2.129 348 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 348 L C 2.348 179.181 176.870 -0.062 0.000 1.087 348 L CA 1.699 56.555 54.840 0.026 0.000 0.757 348 L CB -0.802 41.252 42.059 -0.009 0.000 0.896 348 L HN 0.305 nan 8.230 nan 0.000 0.434 349 K N -1.972 118.286 120.400 -0.237 0.000 2.439 349 K HA -0.118 4.202 4.320 -0.000 0.000 0.197 349 K C -0.384 175.970 176.600 -0.411 0.000 1.041 349 K CA 0.466 56.524 56.287 -0.382 0.000 0.970 349 K CB -0.157 32.036 32.500 -0.512 0.000 0.773 349 K HN 0.131 nan 8.250 nan 0.000 0.479 350 Y N 1.149 121.452 120.300 0.006 0.000 2.446 350 Y HA 0.400 4.950 4.550 -0.000 0.000 0.338 350 Y C 0.265 176.162 175.900 -0.006 0.000 1.055 350 Y CA -1.353 56.741 58.100 -0.010 0.000 1.101 350 Y CB 1.253 39.719 38.460 0.010 0.000 1.221 350 Y HN -0.212 nan 8.280 nan 0.000 0.460 351 L N 4.099 125.399 121.223 0.128 0.000 2.418 351 L HA 0.256 4.596 4.340 -0.000 0.000 0.265 351 L C -1.472 175.395 176.870 -0.006 0.000 1.143 351 L CA -1.695 53.167 54.840 0.037 0.000 0.809 351 L CB 1.023 43.076 42.059 -0.010 0.000 1.124 351 L HN 0.444 nan 8.230 nan 0.000 0.456 352 P HA -0.203 nan 4.420 nan 0.000 0.216 352 P C 1.484 178.653 177.300 -0.219 0.000 1.153 352 P CA 1.523 64.611 63.100 -0.019 0.000 0.858 352 P CB 0.150 31.926 31.700 0.126 0.000 0.789 353 S N -1.909 113.448 115.700 -0.572 0.000 2.428 353 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 353 S C 1.917 176.423 174.600 -0.155 0.000 1.014 353 S CA 1.012 58.726 58.200 -0.809 0.000 0.957 353 S CB -1.476 61.065 63.200 -1.099 0.000 0.784 353 S HN -0.039 nan 8.310 nan 0.000 0.499 354 V N 1.951 121.730 119.914 -0.225 0.000 2.302 354 V HA 0.001 4.121 4.120 -0.000 0.000 0.243 354 V C 2.399 178.348 176.094 -0.243 0.000 1.036 354 V CA 1.432 63.516 62.300 -0.359 0.000 1.020 354 V CB -0.686 30.903 31.823 -0.389 0.000 0.657 354 V HN 0.429 nan 8.190 nan 0.000 0.453 355 I N 1.015 121.498 120.570 -0.145 0.000 2.151 355 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 355 I C 2.675 178.764 176.117 -0.047 0.000 1.080 355 I CA 1.784 63.017 61.300 -0.111 0.000 1.339 355 I CB -0.668 37.305 38.000 -0.046 0.000 1.039 355 I HN 0.280 nan 8.210 nan 0.000 0.409 356 A N 0.793 123.616 122.820 0.005 0.000 1.940 356 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 356 A C 2.432 180.240 177.584 0.373 0.000 1.176 356 A CA 2.048 54.146 52.037 0.102 0.000 0.631 356 A CB -1.430 17.543 19.000 -0.044 0.000 0.814 356 A HN 0.499 nan 8.150 nan 0.000 0.446 357 G N -0.781 108.227 108.800 0.347 0.000 2.394 357 G HA2 0.087 4.047 3.960 -0.000 0.000 0.214 357 G HA3 0.087 4.047 3.960 -0.000 0.000 0.214 357 G C 1.769 176.652 174.900 -0.029 0.000 1.176 357 G CA 1.268 46.458 45.100 0.150 0.000 0.786 357 G HN 0.765 nan 8.290 nan 0.000 0.533 358 A N 1.400 124.146 122.820 -0.123 0.000 1.883 358 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 358 A C 2.843 180.470 177.584 0.071 0.000 1.186 358 A CA 2.512 54.499 52.037 -0.084 0.000 0.624 358 A CB -0.980 17.922 19.000 -0.164 0.000 0.822 358 A HN 0.830 nan 8.150 nan 0.000 0.444 359 A N -1.231 121.640 122.820 0.085 0.000 1.883 359 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 359 A C 2.080 179.822 177.584 0.264 0.000 1.186 359 A CA 1.845 53.949 52.037 0.111 0.000 0.624 359 A CB -0.792 18.256 19.000 0.079 0.000 0.822 359 A HN 0.691 nan 8.150 nan 0.000 0.444 360 F N 0.171 120.295 119.950 0.289 0.000 2.102 360 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 360 F C 2.216 178.241 175.800 0.373 0.000 1.105 360 F CA 2.196 60.449 58.000 0.421 0.000 1.239 360 F CB -0.734 38.654 39.000 0.647 0.000 0.991 360 F HN 0.535 nan 8.300 nan 0.000 0.474 361 H N -0.427 118.795 119.070 0.253 0.000 2.299 361 H HA -0.145 4.411 4.556 -0.000 0.000 0.302 361 H C 2.153 177.504 175.328 0.037 0.000 1.078 361 H CA 2.206 58.324 56.048 0.118 0.000 1.323 361 H CB -0.701 29.137 29.762 0.128 0.000 1.381 361 H HN 0.239 nan 8.280 nan 0.000 0.498 362 L N 0.706 121.911 121.223 -0.029 0.000 2.043 362 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 362 L C 2.457 179.311 176.870 -0.028 0.000 1.075 362 L CA 2.131 56.947 54.840 -0.039 0.000 0.752 362 L CB -1.573 40.514 42.059 0.047 0.000 0.891 362 L HN 0.506 nan 8.230 nan 0.000 0.432 363 A N -1.146 121.650 122.820 -0.039 0.000 1.898 363 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 363 A C 2.259 179.787 177.584 -0.093 0.000 1.181 363 A CA 1.693 53.714 52.037 -0.027 0.000 0.620 363 A CB -0.854 18.160 19.000 0.024 0.000 0.819 363 A HN 0.466 nan 8.150 nan 0.000 0.442 364 L N -1.938 119.148 121.223 -0.229 0.000 2.093 364 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 364 L C 2.286 179.061 176.870 -0.159 0.000 1.085 364 L CA 2.021 56.706 54.840 -0.259 0.000 0.755 364 L CB -0.613 41.168 42.059 -0.464 0.000 0.904 364 L HN 0.481 nan 8.230 nan 0.000 0.435 365 Y N 0.404 120.504 120.300 -0.332 0.000 2.089 365 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 365 Y C 2.489 178.312 175.900 -0.128 0.000 1.139 365 Y CA 2.415 60.357 58.100 -0.264 0.000 1.123 365 Y CB -0.858 37.347 38.460 -0.425 0.000 0.980 365 Y HN 0.202 nan 8.280 nan 0.000 0.493 366 T N -0.533 113.983 114.554 -0.062 0.000 2.685 366 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 366 T C 1.945 176.584 174.700 -0.102 0.000 1.034 366 T CA 1.932 64.004 62.100 -0.046 0.000 1.149 366 T CB -0.735 68.225 68.868 0.154 0.000 0.860 366 T HN 0.237 nan 8.240 nan 0.000 0.449 367 V N 1.009 120.869 119.914 -0.090 0.000 2.575 367 V HA 0.001 4.121 4.120 -0.000 0.000 0.242 367 V C 2.630 178.661 176.094 -0.106 0.000 1.045 367 V CA 1.797 64.051 62.300 -0.076 0.000 1.065 367 V CB -0.112 31.678 31.823 -0.055 0.000 0.717 367 V HN 0.716 nan 8.190 nan 0.000 0.467 368 T N -4.376 110.099 114.554 -0.131 0.000 2.975 368 T HA 0.357 4.707 4.350 -0.000 0.000 0.257 368 T C 1.555 176.171 174.700 -0.140 0.000 1.003 368 T CA 1.014 63.046 62.100 -0.112 0.000 0.932 368 T CB 1.054 69.873 68.868 -0.081 0.000 1.087 368 T HN 0.834 nan 8.240 nan 0.000 0.512 369 G N 1.495 110.150 108.800 -0.243 0.000 2.205 369 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.261 369 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.261 369 G C 0.038 174.919 174.900 -0.032 0.000 0.980 369 G CA 0.369 45.298 45.100 -0.285 0.000 0.632 369 G HN 0.710 nan 8.290 nan 0.000 0.533 370 Q N 0.021 119.818 119.800 -0.006 0.000 2.407 370 Q HA 0.664 5.004 4.340 -0.000 0.000 0.214 370 Q C 0.071 176.156 176.000 0.141 0.000 1.043 370 Q CA 0.200 56.042 55.803 0.066 0.000 0.983 370 Q CB 1.001 29.750 28.738 0.018 0.000 1.211 370 Q HN 0.200 nan 8.270 nan 0.000 0.564 371 S N -0.667 115.140 115.700 0.178 0.000 2.600 371 S HA 0.225 4.695 4.470 -0.000 0.000 0.300 371 S C -1.429 173.394 174.600 0.371 0.000 1.087 371 S CA -0.755 57.651 58.200 0.342 0.000 0.965 371 S CB 0.704 64.089 63.200 0.308 0.000 1.089 371 S HN 0.617 nan 8.310 nan 0.000 0.496 372 W N 6.030 127.574 121.300 0.408 0.000 2.574 372 W HA -0.041 4.619 4.660 -0.000 0.000 0.375 372 W C -2.449 174.155 176.519 0.141 0.000 1.010 372 W CA -0.520 56.959 57.345 0.223 0.000 1.062 372 W CB 0.033 29.527 29.460 0.057 0.000 1.129 372 W HN 0.387 nan 8.180 nan 0.000 0.596 373 P HA -0.058 nan 4.420 nan 0.000 0.274 373 P C 0.444 177.559 177.300 -0.308 0.000 1.237 373 P CA 0.267 63.249 63.100 -0.197 0.000 0.793 373 P CB 0.980 32.619 31.700 -0.103 0.000 0.977 374 E N 2.154 122.283 120.200 -0.118 0.000 2.070 374 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 374 E C 1.808 178.347 176.600 -0.101 0.000 1.004 374 E CA 2.680 59.035 56.400 -0.074 0.000 0.805 374 E CB -0.997 28.692 29.700 -0.019 0.000 0.744 374 E HN 0.433 nan 8.360 nan 0.000 0.451 375 S N -0.108 115.548 115.700 -0.074 0.000 2.399 375 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 375 S C 2.088 176.606 174.600 -0.137 0.000 1.022 375 S CA 1.212 59.415 58.200 0.006 0.000 0.983 375 S CB -0.515 62.784 63.200 0.164 0.000 0.803 375 S HN 0.377 nan 8.310 nan 0.000 0.480 376 L N 0.439 121.393 121.223 -0.448 0.000 2.313 376 L HA 0.173 4.513 4.340 -0.000 0.000 0.214 376 L C 2.339 178.985 176.870 -0.374 0.000 1.119 376 L CA 0.565 54.955 54.840 -0.751 0.000 0.809 376 L CB -0.411 40.747 42.059 -1.502 0.000 0.933 376 L HN 0.344 nan 8.230 nan 0.000 0.449 377 I N -0.527 119.913 120.570 -0.216 0.000 2.252 377 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 377 I C 2.629 178.748 176.117 0.003 0.000 1.102 377 I CA 1.144 62.481 61.300 0.062 0.000 1.385 377 I CB -0.338 37.724 38.000 0.103 0.000 1.064 377 I HN 0.197 nan 8.210 nan 0.000 0.414 378 R N 0.884 121.362 120.500 -0.037 0.000 2.105 378 R HA -0.202 4.137 4.340 -0.000 0.000 0.239 378 R C 2.372 178.647 176.300 -0.043 0.000 1.135 378 R CA 1.451 57.538 56.100 -0.023 0.000 0.967 378 R CB -0.236 30.060 30.300 -0.006 0.000 0.861 378 R HN 0.325 nan 8.270 nan 0.000 0.442 379 K N 0.109 120.449 120.400 -0.099 0.000 2.062 379 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 379 K C 1.774 178.296 176.600 -0.130 0.000 1.051 379 K CA 1.818 58.018 56.287 -0.146 0.000 0.941 379 K CB 0.163 32.500 32.500 -0.272 0.000 0.719 379 K HN 0.257 nan 8.250 nan 0.000 0.440 380 T N -4.594 109.878 114.554 -0.136 0.000 3.018 380 T HA 0.245 4.595 4.350 -0.000 0.000 0.246 380 T C 1.439 175.920 174.700 -0.365 0.000 1.026 380 T CA 0.635 62.612 62.100 -0.206 0.000 1.081 380 T CB 0.550 69.286 68.868 -0.219 0.000 0.970 380 T HN 0.360 nan 8.240 nan 0.000 0.475 381 G N 0.756 109.460 108.800 -0.160 0.000 2.199 381 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 381 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 381 G C -0.198 174.721 174.900 0.032 0.000 0.982 381 G CA 0.134 45.183 45.100 -0.084 0.000 0.632 381 G HN 0.596 nan 8.290 nan 0.000 0.529 382 Y N 1.905 122.277 120.300 0.120 0.000 2.301 382 Y HA 0.598 5.148 4.550 -0.000 0.000 0.325 382 Y C 1.199 177.157 175.900 0.097 0.000 1.203 382 Y CA -0.529 57.590 58.100 0.031 0.000 1.255 382 Y CB 1.122 39.522 38.460 -0.101 0.000 1.232 382 Y HN 0.356 nan 8.280 nan 0.000 0.501 383 T N -1.224 113.399 114.554 0.115 0.000 2.926 383 T HA 0.338 4.688 4.350 -0.000 0.000 0.289 383 T C 0.703 175.273 174.700 -0.217 0.000 1.054 383 T CA -0.856 61.268 62.100 0.041 0.000 1.015 383 T CB 1.115 70.016 68.868 0.055 0.000 1.167 383 T HN 0.302 nan 8.240 nan 0.000 0.526 384 L N 0.881 121.987 121.223 -0.195 0.000 2.081 384 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 384 L C 2.605 179.343 176.870 -0.220 0.000 1.080 384 L CA 1.751 56.413 54.840 -0.295 0.000 0.754 384 L CB -1.479 40.438 42.059 -0.237 0.000 0.893 384 L HN 0.819 nan 8.230 nan 0.000 0.433 385 E N -1.009 119.114 120.200 -0.127 0.000 2.077 385 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 385 E C 2.135 178.668 176.600 -0.110 0.000 0.989 385 E CA 1.625 57.968 56.400 -0.096 0.000 0.800 385 E CB -0.171 29.501 29.700 -0.047 0.000 0.746 385 E HN 0.620 nan 8.360 nan 0.000 0.452 386 S N 0.966 116.597 115.700 -0.116 0.000 2.414 386 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 386 S C 2.097 176.553 174.600 -0.239 0.000 1.022 386 S CA 0.392 58.516 58.200 -0.127 0.000 0.958 386 S CB -0.302 62.864 63.200 -0.057 0.000 0.797 386 S HN 0.125 nan 8.310 nan 0.000 0.493 387 L N 1.205 122.231 121.223 -0.329 0.000 2.156 387 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 387 L C 2.724 179.402 176.870 -0.321 0.000 1.095 387 L CA 1.026 55.610 54.840 -0.426 0.000 0.770 387 L CB -0.495 41.216 42.059 -0.579 0.000 0.914 387 L HN 0.352 nan 8.230 nan 0.000 0.439 388 K N 0.717 120.970 120.400 -0.245 0.000 2.030 388 K HA -0.258 4.062 4.320 -0.000 0.000 0.222 388 K C -0.403 176.114 176.600 -0.137 0.000 1.056 388 K CA 2.464 58.647 56.287 -0.174 0.000 0.957 388 K CB -1.014 31.409 32.500 -0.127 0.000 0.727 388 K HN 0.114 nan 8.250 nan 0.000 0.452 389 P HA -0.255 nan 4.420 nan 0.000 0.217 389 P C 1.647 178.882 177.300 -0.107 0.000 1.162 389 P CA 1.582 64.660 63.100 -0.036 0.000 0.901 389 P CB -0.140 31.594 31.700 0.056 0.000 0.793 390 C N -1.380 117.683 119.300 -0.394 0.000 2.462 390 C HA -0.093 4.367 4.460 -0.000 0.000 0.278 390 C C 2.515 177.337 174.990 -0.280 0.000 1.253 390 C CA 0.496 59.060 59.018 -0.756 0.000 1.713 390 C CB -1.989 25.087 27.740 -1.108 0.000 2.049 390 C HN 0.096 nan 8.230 nan 0.000 0.477 391 L N 1.282 122.371 121.223 -0.223 0.000 2.064 391 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 391 L C 2.462 179.343 176.870 0.018 0.000 1.077 391 L CA 2.262 57.047 54.840 -0.090 0.000 0.766 391 L CB -0.907 41.071 42.059 -0.135 0.000 0.890 391 L HN 0.383 nan 8.230 nan 0.000 0.435 392 M N -1.686 117.917 119.600 0.006 0.000 2.175 392 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 392 M C 1.849 178.202 176.300 0.089 0.000 1.063 392 M CA 1.365 56.706 55.300 0.069 0.000 1.119 392 M CB -1.170 31.451 32.600 0.034 0.000 1.377 392 M HN 0.231 nan 8.290 nan 0.000 0.415 393 D N 0.685 121.121 120.400 0.060 0.000 2.117 393 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 393 D C 2.126 178.549 176.300 0.205 0.000 0.982 393 D CA 0.911 54.960 54.000 0.081 0.000 0.828 393 D CB -0.191 40.607 40.800 -0.003 0.000 0.967 393 D HN 0.157 nan 8.370 nan 0.000 0.464 394 L N 0.870 122.229 121.223 0.225 0.000 2.017 394 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 394 L C 2.295 179.312 176.870 0.244 0.000 1.073 394 L CA 1.740 56.708 54.840 0.212 0.000 0.745 394 L CB -0.900 41.206 42.059 0.078 0.000 0.894 394 L HN 0.099 nan 8.230 nan 0.000 0.432 395 H N -1.105 118.043 119.070 0.130 0.000 2.352 395 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 395 H C 2.137 177.560 175.328 0.159 0.000 1.097 395 H CA 1.798 57.946 56.048 0.168 0.000 1.311 395 H CB 0.116 29.945 29.762 0.111 0.000 1.377 395 H HN 0.331 nan 8.280 nan 0.000 0.504 396 Q N -0.179 119.649 119.800 0.046 0.000 1.993 396 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 396 Q C 2.458 178.508 176.000 0.084 0.000 0.984 396 Q CA 2.017 57.812 55.803 -0.013 0.000 0.837 396 Q CB -1.043 27.700 28.738 0.009 0.000 0.902 396 Q HN 0.508 nan 8.270 nan 0.000 0.423 397 T N 1.201 115.851 114.554 0.160 0.000 2.685 397 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 397 T C 1.561 176.376 174.700 0.191 0.000 1.034 397 T CA 1.642 63.849 62.100 0.179 0.000 1.149 397 T CB -0.444 68.545 68.868 0.203 0.000 0.860 397 T HN 0.245 nan 8.240 nan 0.000 0.449 398 Y N 1.652 121.980 120.300 0.046 0.000 2.089 398 Y HA -0.016 4.534 4.550 -0.000 0.000 0.282 398 Y C 2.127 178.075 175.900 0.079 0.000 1.139 398 Y CA 0.737 58.877 58.100 0.067 0.000 1.123 398 Y CB -0.957 37.585 38.460 0.136 0.000 0.980 398 Y HN 0.176 nan 8.280 nan 0.000 0.493 399 L N -0.067 121.205 121.223 0.082 0.000 2.131 399 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 399 L C 2.055 178.935 176.870 0.016 0.000 1.092 399 L CA 1.504 56.311 54.840 -0.055 0.000 0.759 399 L CB -0.404 41.570 42.059 -0.142 0.000 0.903 399 L HN 0.040 nan 8.230 nan 0.000 0.435 400 K N -0.261 120.179 120.400 0.067 0.000 2.404 400 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 400 K C 1.950 178.633 176.600 0.139 0.000 1.023 400 K CA 0.420 56.757 56.287 0.084 0.000 1.094 400 K CB 0.256 32.805 32.500 0.081 0.000 0.841 400 K HN 0.209 nan 8.250 nan 0.000 0.523 401 A N 2.424 125.345 122.820 0.169 0.000 1.902 401 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 401 A C -0.643 177.054 177.584 0.188 0.000 1.181 401 A CA 0.994 53.151 52.037 0.200 0.000 0.623 401 A CB -1.139 18.024 19.000 0.272 0.000 0.818 401 A HN 0.122 nan 8.150 nan 0.000 0.443 402 P HA -0.117 nan 4.420 nan 0.000 0.221 402 P C 1.049 178.418 177.300 0.114 0.000 1.145 402 P CA 1.200 64.375 63.100 0.125 0.000 0.795 402 P CB 0.035 31.789 31.700 0.090 0.000 0.775 403 Q N -2.672 117.197 119.800 0.115 0.000 2.402 403 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 403 Q C 0.868 176.939 176.000 0.117 0.000 0.919 403 Q CA 0.240 56.099 55.803 0.092 0.000 0.923 403 Q CB -0.614 28.160 28.738 0.060 0.000 1.048 403 Q HN 0.373 nan 8.270 nan 0.000 0.515 404 H N -0.338 118.767 119.070 0.058 0.000 2.815 404 H HA 0.111 4.667 4.556 -0.000 0.000 0.350 404 H C 0.822 176.182 175.328 0.053 0.000 1.080 404 H CA 0.644 56.724 56.048 0.054 0.000 1.433 404 H CB 1.194 30.993 29.762 0.061 0.000 1.432 404 H HN 0.218 nan 8.280 nan 0.000 0.592 405 A N 4.584 127.473 122.820 0.114 0.000 2.076 405 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 405 A C 0.916 178.655 177.584 0.258 0.000 1.160 405 A CA 1.103 53.228 52.037 0.147 0.000 0.653 405 A CB -0.015 19.011 19.000 0.044 0.000 0.801 405 A HN 0.679 nan 8.150 nan 0.000 0.455 406 Q N -0.923 119.162 119.800 0.474 0.000 2.293 406 Q HA 0.516 4.856 4.340 -0.000 0.000 0.261 406 Q C 0.119 176.181 176.000 0.103 0.000 0.960 406 Q CA -0.155 55.774 55.803 0.210 0.000 0.882 406 Q CB 1.609 30.426 28.738 0.132 0.000 1.275 406 Q HN 0.328 nan 8.270 nan 0.000 0.445 407 Q N 0.428 120.286 119.800 0.097 0.000 2.113 407 Q HA 0.193 4.533 4.340 -0.000 0.000 0.225 407 Q C 0.627 176.687 176.000 0.101 0.000 0.786 407 Q CA 0.082 55.944 55.803 0.100 0.000 0.989 407 Q CB 0.972 29.774 28.738 0.107 0.000 1.174 407 Q HN 0.556 nan 8.270 nan 0.000 0.470 408 S N 1.115 116.868 115.700 0.088 0.000 2.400 408 S HA -0.078 4.392 4.470 -0.000 0.000 0.232 408 S C 1.928 176.597 174.600 0.114 0.000 1.025 408 S CA 1.026 59.277 58.200 0.086 0.000 0.993 408 S CB -0.038 63.204 63.200 0.070 0.000 0.808 408 S HN 0.318 nan 8.310 nan 0.000 0.478 409 I N 0.943 121.596 120.570 0.138 0.000 2.233 409 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 409 I C 2.687 179.053 176.117 0.415 0.000 1.093 409 I CA 1.068 62.523 61.300 0.259 0.000 1.380 409 I CB -0.280 37.807 38.000 0.145 0.000 1.067 409 I HN 0.133 nan 8.210 nan 0.000 0.413 410 R N 0.611 121.324 120.500 0.355 0.000 2.096 410 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 410 R C 2.322 178.720 176.300 0.164 0.000 1.139 410 R CA 1.506 57.784 56.100 0.297 0.000 0.952 410 R CB -0.325 30.118 30.300 0.238 0.000 0.854 410 R HN 0.340 nan 8.270 nan 0.000 0.436 411 E N 0.765 121.046 120.200 0.135 0.000 2.049 411 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 411 E C 1.823 178.468 176.600 0.075 0.000 1.007 411 E CA 1.281 57.733 56.400 0.087 0.000 0.809 411 E CB -0.300 29.443 29.700 0.071 0.000 0.749 411 E HN 0.297 nan 8.360 nan 0.000 0.450 412 K N -0.048 120.400 120.400 0.080 0.000 2.074 412 K HA -0.185 4.134 4.320 -0.000 0.000 0.209 412 K C 1.540 178.091 176.600 -0.082 0.000 1.048 412 K CA 1.359 57.639 56.287 -0.013 0.000 0.926 412 K CB -0.216 32.244 32.500 -0.067 0.000 0.713 412 K HN 0.115 nan 8.250 nan 0.000 0.444 413 Y N 0.447 120.717 120.300 -0.050 0.000 2.470 413 Y HA 0.128 4.678 4.550 -0.000 0.000 0.284 413 Y C 1.358 177.218 175.900 -0.067 0.000 1.188 413 Y CA 0.186 58.225 58.100 -0.103 0.000 1.269 413 Y CB 0.504 38.770 38.460 -0.323 0.000 1.094 413 Y HN 0.013 nan 8.280 nan 0.000 0.518 414 K N -0.056 120.387 120.400 0.071 0.000 2.305 414 K HA -0.055 4.265 4.320 -0.000 0.000 0.199 414 K C 0.787 177.415 176.600 0.046 0.000 1.047 414 K CA 0.005 56.317 56.287 0.042 0.000 0.976 414 K CB 0.086 32.604 32.500 0.030 0.000 0.765 414 K HN 0.183 nan 8.250 nan 0.000 0.474 415 N N 0.948 119.689 118.700 0.068 0.000 2.345 415 N HA -0.091 4.649 4.740 -0.000 0.000 0.243 415 N C 0.888 176.377 175.510 -0.036 0.000 1.246 415 N CA 0.322 53.385 53.050 0.022 0.000 0.863 415 N CB 0.999 39.509 38.487 0.038 0.000 1.096 415 N HN 0.108 nan 8.380 nan 0.000 0.446 416 S N 3.093 118.731 115.700 -0.104 0.000 2.419 416 S HA -0.219 4.251 4.470 -0.000 0.000 0.235 416 S C 1.713 176.104 174.600 -0.347 0.000 1.019 416 S CA 1.228 59.322 58.200 -0.176 0.000 0.982 416 S CB -0.122 62.986 63.200 -0.152 0.000 0.789 416 S HN 0.772 nan 8.310 nan 0.000 0.490 417 K N 0.698 120.858 120.400 -0.400 0.000 2.147 417 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 417 K C 0.573 176.708 176.600 -0.777 0.000 1.049 417 K CA 1.322 57.232 56.287 -0.628 0.000 0.936 417 K CB -0.273 31.777 32.500 -0.749 0.000 0.722 417 K HN 0.563 nan 8.250 nan 0.000 0.446 418 Y N -0.001 120.208 120.300 -0.152 0.000 2.658 418 Y HA 0.213 4.763 4.550 -0.000 0.000 0.276 418 Y C -0.579 175.456 175.900 0.225 0.000 1.167 418 Y CA -0.351 57.803 58.100 0.089 0.000 1.230 418 Y CB -0.272 38.195 38.460 0.012 0.000 1.144 418 Y HN 0.210 nan 8.280 nan 0.000 0.529 419 H N -1.766 117.350 119.070 0.076 0.000 2.899 419 H HA -0.168 4.388 4.556 -0.000 0.000 0.282 419 H C 1.704 177.067 175.328 0.058 0.000 1.198 419 H CA 0.395 56.475 56.048 0.053 0.000 1.140 419 H CB -1.667 28.126 29.762 0.052 0.000 1.317 419 H HN 0.550 nan 8.280 nan 0.000 0.375 420 G N -0.065 108.806 108.800 0.119 0.000 2.416 420 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.301 420 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.301 420 G C 1.331 176.265 174.900 0.056 0.000 0.985 420 G CA 1.313 46.459 45.100 0.077 0.000 0.934 420 G HN 1.190 nan 8.290 nan 0.000 0.513 421 V N -1.806 118.160 119.914 0.086 0.000 2.594 421 V HA -0.115 4.005 4.120 -0.000 0.000 0.253 421 V C 2.678 178.670 176.094 -0.169 0.000 1.069 421 V CA 2.566 64.870 62.300 0.006 0.000 1.082 421 V CB -0.635 31.219 31.823 0.052 0.000 0.680 421 V HN 1.237 nan 8.190 nan 0.000 0.469 422 S N 0.104 115.592 115.700 -0.354 0.000 2.603 422 S HA 0.117 4.587 4.470 -0.000 0.000 0.229 422 S C 1.551 176.058 174.600 -0.154 0.000 0.972 422 S CA 1.116 58.966 58.200 -0.584 0.000 0.935 422 S CB -0.627 62.102 63.200 -0.787 0.000 0.769 422 S HN 0.625 nan 8.310 nan 0.000 0.536 423 L N 0.508 121.693 121.223 -0.063 0.000 2.477 423 L HA 0.368 4.708 4.340 -0.000 0.000 0.220 423 L C 0.778 177.663 176.870 0.025 0.000 1.106 423 L CA -0.054 54.786 54.840 -0.000 0.000 0.851 423 L CB -0.408 41.655 42.059 0.007 0.000 0.994 423 L HN 0.243 nan 8.230 nan 0.000 0.462 424 L N 0.600 121.847 121.223 0.040 0.000 2.516 424 L HA -0.106 4.234 4.340 -0.000 0.000 0.288 424 L C 0.050 176.957 176.870 0.062 0.000 1.246 424 L CA 0.355 55.233 54.840 0.064 0.000 0.844 424 L CB -0.162 41.957 42.059 0.101 0.000 1.106 424 L HN 0.221 nan 8.230 nan 0.000 0.509 425 N N 2.316 121.027 118.700 0.018 0.000 2.455 425 N HA 0.280 5.020 4.740 -0.000 0.000 0.280 425 N C -2.401 173.037 175.510 -0.121 0.000 1.055 425 N CA -1.203 51.820 53.050 -0.046 0.000 0.961 425 N CB 0.610 39.075 38.487 -0.037 0.000 1.121 425 N HN 0.423 nan 8.380 nan 0.000 0.476 426 P HA 0.074 nan 4.420 nan 0.000 0.266 426 P C -2.506 174.715 177.300 -0.131 0.000 1.195 426 P CA -0.811 61.940 63.100 -0.581 0.000 0.768 426 P CB -0.104 31.027 31.700 -0.949 0.000 0.838 427 P HA 0.147 nan 4.420 nan 0.000 0.272 427 P C 0.469 177.878 177.300 0.181 0.000 1.230 427 P CA 0.016 63.172 63.100 0.093 0.000 0.788 427 P CB 1.142 32.942 31.700 0.166 0.000 0.949 428 E N -0.476 119.813 120.200 0.148 0.000 2.190 428 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 428 E C 0.525 177.282 176.600 0.262 0.000 0.978 428 E CA 0.863 57.356 56.400 0.156 0.000 0.839 428 E CB 0.094 29.842 29.700 0.080 0.000 0.787 428 E HN 0.636 nan 8.360 nan 0.000 0.473 429 T N -2.943 111.748 114.554 0.229 0.000 2.896 429 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 429 T C 0.473 175.217 174.700 0.072 0.000 1.108 429 T CA -0.786 61.436 62.100 0.204 0.000 1.004 429 T CB 1.417 70.362 68.868 0.129 0.000 1.159 429 T HN -0.073 nan 8.240 nan 0.000 0.499 430 L N 0.874 122.059 121.223 -0.063 0.000 2.556 430 L HA 0.218 4.558 4.340 -0.000 0.000 0.226 430 L C 0.718 177.440 176.870 -0.247 0.000 1.089 430 L CA 0.271 54.945 54.840 -0.277 0.000 0.864 430 L CB -0.353 41.514 42.059 -0.320 0.000 1.067 430 L HN 1.059 nan 8.230 nan 0.000 0.477 431 N N 0.744 119.400 118.700 -0.073 0.000 2.681 431 N HA -0.228 4.512 4.740 -0.000 0.000 0.259 431 N C -1.054 174.411 175.510 -0.075 0.000 1.066 431 N CA 0.640 53.667 53.050 -0.038 0.000 0.717 431 N CB -1.875 36.628 38.487 0.026 0.000 0.885 431 N HN 0.302 nan 8.380 nan 0.000 0.547 432 L N 0.000 121.180 121.223 -0.072 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 432 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502