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 2hpc_1_K DATA FIRST_RESID 153 DATA SEQUENCE IDETVNSNIP TNLRVLRSIL ENLRSKIQKL ESDVSAQMEY CRTPCTVScN DATA SEQUENCE IPVVSGKEcE EIIRKGGETS EMYLIQPDSS VKPYRVYcDM NTENGGWTVI DATA SEQUENCE QNRQDGSVDF GRKWDPYKQG FGNVATNTDG KNYcGLPGEY WLGNDKISQL DATA SEQUENCE TRMGPTELLI EMEDWKGDKV KAHYGGFTVQ NEANKYQISV NKYRGTAGNA DATA SEQUENCE LMDGASQLMG ENRTMTIHNG MFFSTYDRDN DGWLTSDPRK QcSKEDGGGW DATA SEQUENCE WYNRcHAANP NGRYYWGGQY TWDMAKHGTD DGVVWMNWKG SWYSMRKMSM DATA SEQUENCE KIRPF 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 153 I HA 0.000 nan 4.170 nan 0.000 0.288 153 I C 0.000 176.116 176.117 -0.001 0.000 1.063 153 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 153 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 154 D N 1.811 122.210 120.400 -0.001 0.000 2.188 154 D HA -0.085 4.555 4.640 -0.000 0.000 0.239 154 D C 1.750 178.049 176.300 -0.001 0.000 1.059 154 D CA 1.137 55.136 54.000 -0.001 0.000 0.931 154 D CB 0.055 40.855 40.800 -0.001 0.000 1.011 154 D HN 0.548 nan 8.370 nan 0.000 0.424 155 E N 0.409 120.608 120.200 -0.001 0.000 2.110 155 E HA -0.353 3.997 4.350 -0.000 0.000 0.225 155 E C 1.154 177.753 176.600 -0.002 0.000 1.063 155 E CA 2.848 59.248 56.400 -0.002 0.000 0.906 155 E CB -0.271 29.428 29.700 -0.002 0.000 0.795 155 E HN 0.135 nan 8.360 nan 0.000 0.479 156 T N 0.301 114.854 114.554 -0.002 0.000 8.228 156 T HA -0.361 3.989 4.350 -0.000 0.000 0.287 156 T C 1.692 176.391 174.700 -0.002 0.000 1.560 156 T CA 3.433 65.532 62.100 -0.002 0.000 1.794 156 T CB -1.699 67.168 68.868 -0.002 0.000 2.097 156 T HN 0.491 nan 8.240 nan 0.000 0.780 157 V N 0.392 120.304 119.914 -0.002 0.000 3.025 157 V HA -0.163 3.957 4.120 -0.000 0.000 0.269 157 V C 1.358 177.451 176.094 -0.002 0.000 1.159 157 V CA 2.508 64.807 62.300 -0.002 0.000 1.171 157 V CB -0.878 30.944 31.823 -0.002 0.000 0.762 157 V HN 0.545 nan 8.190 nan 0.000 0.530 158 N N -1.612 117.087 118.700 -0.002 0.000 2.113 158 N HA 0.219 4.959 4.740 -0.000 0.000 0.223 158 N C 1.139 176.647 175.510 -0.002 0.000 1.310 158 N CA 0.713 53.762 53.050 -0.002 0.000 0.896 158 N CB 1.206 39.691 38.487 -0.002 0.000 1.097 158 N HN 0.356 nan 8.380 nan 0.000 0.507 159 S N -1.321 114.377 115.700 -0.002 0.000 2.817 159 S HA 0.336 4.806 4.470 -0.000 0.000 0.262 159 S C 0.532 175.130 174.600 -0.002 0.000 1.051 159 S CA -0.381 57.818 58.200 -0.002 0.000 1.185 159 S CB 0.635 63.833 63.200 -0.002 0.000 1.152 159 S HN 0.247 nan 8.310 nan 0.000 0.653 160 N N 1.080 119.779 118.700 -0.002 0.000 2.690 160 N HA 0.372 5.112 4.740 -0.000 0.000 0.187 160 N C 1.012 176.520 175.510 -0.003 0.000 1.295 160 N CA -0.204 52.845 53.050 -0.002 0.000 1.100 160 N CB 0.002 38.487 38.487 -0.002 0.000 1.336 160 N HN -0.069 nan 8.380 nan 0.000 0.458 161 I N 2.164 122.732 120.570 -0.002 0.000 2.322 161 I HA -0.341 3.828 4.170 -0.000 0.000 0.235 161 I C -1.077 175.039 176.117 -0.003 0.000 0.967 161 I CA 2.117 63.416 61.300 -0.003 0.000 1.260 161 I CB -1.554 36.445 38.000 -0.002 0.000 0.968 161 I HN 0.266 nan 8.210 nan 0.000 0.398 162 P HA -0.155 nan 4.420 nan 0.000 0.211 162 P C 0.776 178.074 177.300 -0.004 0.000 1.181 162 P CA 1.702 64.800 63.100 -0.003 0.000 0.929 162 P CB -0.221 31.477 31.700 -0.003 0.000 0.789 163 T N 0.568 115.120 114.554 -0.003 0.000 4.578 163 T HA 0.049 4.399 4.350 -0.000 0.000 0.236 163 T C 0.710 175.408 174.700 -0.004 0.000 1.038 163 T CA 0.326 62.424 62.100 -0.004 0.000 1.067 163 T CB -1.136 67.730 68.868 -0.003 0.000 1.390 163 T HN 0.247 nan 8.240 nan 0.000 1.076 164 N N 0.914 119.612 118.700 -0.004 0.000 2.532 164 N HA -0.063 4.676 4.740 -0.000 0.000 0.324 164 N C 1.027 176.534 175.510 -0.004 0.000 0.609 164 N CA -0.087 52.960 53.050 -0.004 0.000 1.102 164 N CB -0.565 37.920 38.487 -0.003 0.000 2.059 164 N HN 0.422 nan 8.380 nan 0.000 1.570 165 L N 0.973 122.194 121.223 -0.004 0.000 2.749 165 L HA 0.229 4.569 4.340 -0.000 0.000 0.245 165 L C 1.444 178.311 176.870 -0.005 0.000 1.156 165 L CA 0.748 55.585 54.840 -0.004 0.000 0.890 165 L CB 0.012 42.069 42.059 -0.004 0.000 1.036 165 L HN 0.095 nan 8.230 nan 0.000 0.441 166 R N -0.745 119.752 120.500 -0.005 0.000 2.167 166 R HA 0.119 4.458 4.340 -0.000 0.000 0.201 166 R C 2.027 178.323 176.300 -0.006 0.000 1.024 166 R CA 0.944 57.041 56.100 -0.006 0.000 1.053 166 R CB -0.532 29.765 30.300 -0.005 0.000 0.987 166 R HN 0.335 nan 8.270 nan 0.000 0.493 167 V N 1.781 121.691 119.914 -0.006 0.000 2.407 167 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 167 V C 2.213 178.302 176.094 -0.008 0.000 1.055 167 V CA 1.361 63.657 62.300 -0.007 0.000 1.049 167 V CB -0.243 31.576 31.823 -0.006 0.000 0.662 167 V HN 0.151 nan 8.190 nan 0.000 0.455 168 L N 0.083 121.302 121.223 -0.007 0.000 2.042 168 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 168 L C 2.586 179.451 176.870 -0.008 0.000 1.076 168 L CA 2.593 57.429 54.840 -0.007 0.000 0.749 168 L CB -1.645 40.410 42.059 -0.006 0.000 0.893 168 L HN 0.444 nan 8.230 nan 0.000 0.432 169 R N -0.223 120.273 120.500 -0.008 0.000 2.080 169 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 169 R C 2.606 178.901 176.300 -0.009 0.000 1.137 169 R CA 2.097 58.193 56.100 -0.008 0.000 0.943 169 R CB -0.304 29.991 30.300 -0.007 0.000 0.846 169 R HN 0.262 nan 8.270 nan 0.000 0.431 170 S N 0.321 116.015 115.700 -0.009 0.000 2.398 170 S HA -0.196 4.273 4.470 -0.000 0.000 0.220 170 S C 2.043 176.635 174.600 -0.012 0.000 1.038 170 S CA 1.876 60.070 58.200 -0.011 0.000 1.080 170 S CB -0.463 62.731 63.200 -0.010 0.000 1.039 170 S HN 0.422 nan 8.310 nan 0.000 0.419 171 I N 1.198 121.760 120.570 -0.013 0.000 2.147 171 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 171 I C 2.335 178.443 176.117 -0.015 0.000 1.059 171 I CA 1.708 63.000 61.300 -0.015 0.000 1.320 171 I CB -0.420 37.572 38.000 -0.014 0.000 1.021 171 I HN 0.359 nan 8.210 nan 0.000 0.415 172 L N -0.191 121.024 121.223 -0.013 0.000 2.291 172 L HA -0.148 4.192 4.340 -0.000 0.000 0.214 172 L C 2.240 179.102 176.870 -0.014 0.000 1.120 172 L CA 1.091 55.923 54.840 -0.013 0.000 0.799 172 L CB -0.321 41.731 42.059 -0.011 0.000 0.925 172 L HN 0.262 nan 8.230 nan 0.000 0.446 173 E N -0.920 119.272 120.200 -0.013 0.000 2.318 173 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 173 E C 1.518 178.109 176.600 -0.015 0.000 0.998 173 E CA 0.085 56.478 56.400 -0.013 0.000 0.859 173 E CB 0.096 29.789 29.700 -0.012 0.000 0.812 173 E HN 0.347 nan 8.360 nan 0.000 0.492 174 N N 1.453 120.143 118.700 -0.016 0.000 2.173 174 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 174 N C 1.834 177.331 175.510 -0.020 0.000 1.025 174 N CA 0.789 53.828 53.050 -0.018 0.000 0.852 174 N CB -0.046 38.430 38.487 -0.019 0.000 0.998 174 N HN 0.126 nan 8.380 nan 0.000 0.427 175 L N 0.708 121.919 121.223 -0.021 0.000 2.127 175 L HA -0.124 4.215 4.340 -0.000 0.000 0.211 175 L C 2.719 179.575 176.870 -0.022 0.000 1.089 175 L CA 0.999 55.826 54.840 -0.023 0.000 0.757 175 L CB -0.358 41.688 42.059 -0.023 0.000 0.899 175 L HN 0.271 nan 8.230 nan 0.000 0.434 176 R N 0.102 120.590 120.500 -0.020 0.000 2.062 176 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 176 R C 1.929 178.217 176.300 -0.020 0.000 1.128 176 R CA 1.404 57.493 56.100 -0.019 0.000 0.960 176 R CB -0.027 30.263 30.300 -0.016 0.000 0.855 176 R HN 0.149 nan 8.270 nan 0.000 0.432 177 S N 0.355 116.043 115.700 -0.020 0.000 2.803 177 S HA 0.057 4.527 4.470 -0.000 0.000 0.226 177 S C 0.834 175.420 174.600 -0.023 0.000 0.962 177 S CA 0.462 58.650 58.200 -0.020 0.000 0.968 177 S CB 0.151 63.340 63.200 -0.019 0.000 0.786 177 S HN 0.321 nan 8.310 nan 0.000 0.527 178 K N 0.047 120.432 120.400 -0.025 0.000 2.462 178 K HA 0.356 4.676 4.320 -0.000 0.000 0.201 178 K C 1.463 178.046 176.600 -0.029 0.000 1.268 178 K CA 0.067 56.337 56.287 -0.028 0.000 0.933 178 K CB 0.208 32.690 32.500 -0.029 0.000 1.162 178 K HN 0.236 nan 8.250 nan 0.000 0.527 179 I N 2.334 122.888 120.570 -0.028 0.000 2.353 179 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 179 I C 2.478 178.578 176.117 -0.028 0.000 1.119 179 I CA 1.304 62.587 61.300 -0.028 0.000 1.417 179 I CB -0.200 37.785 38.000 -0.025 0.000 1.078 179 I HN 0.209 nan 8.210 nan 0.000 0.421 180 Q N 1.665 121.449 119.800 -0.027 0.000 2.084 180 Q HA -0.263 4.076 4.340 -0.000 0.000 0.202 180 Q C 2.126 178.107 176.000 -0.032 0.000 0.978 180 Q CA 1.705 57.492 55.803 -0.027 0.000 0.844 180 Q CB -0.435 28.289 28.738 -0.024 0.000 0.898 180 Q HN 0.370 nan 8.270 nan 0.000 0.426 181 K N 0.762 121.143 120.400 -0.032 0.000 2.026 181 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 181 K C 2.110 178.686 176.600 -0.041 0.000 1.048 181 K CA 1.331 57.597 56.287 -0.036 0.000 0.929 181 K CB -0.104 32.375 32.500 -0.034 0.000 0.713 181 K HN 0.309 nan 8.250 nan 0.000 0.439 182 L N 0.872 122.072 121.223 -0.038 0.000 2.046 182 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 182 L C 2.226 179.071 176.870 -0.042 0.000 1.077 182 L CA 1.443 56.259 54.840 -0.041 0.000 0.747 182 L CB -0.523 41.514 42.059 -0.037 0.000 0.896 182 L HN 0.311 nan 8.230 nan 0.000 0.432 183 E N -0.416 119.761 120.200 -0.039 0.000 2.160 183 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 183 E C 2.284 178.856 176.600 -0.047 0.000 0.991 183 E CA 1.408 57.785 56.400 -0.038 0.000 0.810 183 E CB -0.060 29.620 29.700 -0.032 0.000 0.742 183 E HN 0.380 nan 8.360 nan 0.000 0.466 184 S N 1.174 116.844 115.700 -0.050 0.000 2.329 184 S HA -0.155 4.314 4.470 -0.000 0.000 0.215 184 S C 1.590 176.140 174.600 -0.084 0.000 1.031 184 S CA 1.313 59.476 58.200 -0.062 0.000 0.985 184 S CB -0.212 62.955 63.200 -0.054 0.000 0.917 184 S HN 0.056 nan 8.310 nan 0.000 0.441 185 D N 0.718 121.070 120.400 -0.079 0.000 2.228 185 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 185 D C 1.924 178.162 176.300 -0.103 0.000 0.988 185 D CA 1.013 54.956 54.000 -0.095 0.000 0.864 185 D CB -0.347 40.411 40.800 -0.070 0.000 0.928 185 D HN 0.329 nan 8.370 nan 0.000 0.469 186 V N -0.216 119.649 119.914 -0.080 0.000 2.446 186 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 186 V C 2.463 178.505 176.094 -0.086 0.000 1.039 186 V CA 1.323 63.581 62.300 -0.071 0.000 1.045 186 V CB -0.389 31.404 31.823 -0.050 0.000 0.681 186 V HN 0.168 nan 8.190 nan 0.000 0.459 187 S N 0.048 115.697 115.700 -0.085 0.000 2.383 187 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 187 S C 2.111 176.629 174.600 -0.137 0.000 1.030 187 S CA 1.737 59.885 58.200 -0.087 0.000 1.002 187 S CB -0.277 62.879 63.200 -0.073 0.000 0.829 187 S HN 0.612 nan 8.310 nan 0.000 0.467 188 A N 0.796 123.498 122.820 -0.196 0.000 1.841 188 A HA -0.101 4.218 4.320 -0.000 0.000 0.214 188 A C 2.116 179.405 177.584 -0.491 0.000 1.195 188 A CA 1.923 53.738 52.037 -0.370 0.000 0.611 188 A CB -1.193 17.575 19.000 -0.386 0.000 0.835 188 A HN 0.540 nan 8.150 nan 0.000 0.443 189 Q N -0.532 119.078 119.800 -0.317 0.000 2.248 189 Q HA -0.138 4.202 4.340 -0.000 0.000 0.208 189 Q C 1.915 177.872 176.000 -0.072 0.000 0.984 189 Q CA 1.896 57.595 55.803 -0.174 0.000 0.875 189 Q CB -0.527 28.172 28.738 -0.063 0.000 0.910 189 Q HN 0.723 nan 8.270 nan 0.000 0.433 190 M N -0.629 118.920 119.600 -0.085 0.000 2.067 190 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 190 M C 1.984 178.289 176.300 0.008 0.000 1.069 190 M CA 1.584 56.868 55.300 -0.028 0.000 1.117 190 M CB -0.230 32.349 32.600 -0.034 0.000 1.334 190 M HN 0.155 nan 8.290 nan 0.000 0.407 191 E N -0.323 119.867 120.200 -0.017 0.000 2.333 191 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 191 E C 1.452 178.176 176.600 0.206 0.000 1.007 191 E CA 1.009 57.445 56.400 0.060 0.000 0.845 191 E CB -0.006 29.717 29.700 0.039 0.000 0.766 191 E HN 0.649 nan 8.360 nan 0.000 0.507 192 Y N -1.346 118.951 120.300 -0.004 0.000 2.578 192 Y HA -0.093 4.457 4.550 -0.000 0.000 0.297 192 Y C 1.645 177.544 175.900 -0.002 0.000 1.176 192 Y CA -0.332 57.766 58.100 -0.004 0.000 1.315 192 Y CB 0.276 38.733 38.460 -0.005 0.000 1.031 192 Y HN 0.132 nan 8.280 nan 0.000 0.524 193 C N -1.113 118.275 119.300 0.147 0.000 3.000 193 C HA 0.221 4.681 4.460 -0.000 0.000 0.286 193 C C 2.036 177.058 174.990 0.055 0.000 1.343 193 C CA -0.716 58.352 59.018 0.082 0.000 1.742 193 C CB -0.892 26.886 27.740 0.062 0.000 2.200 193 C HN 0.387 nan 8.230 nan 0.000 0.621 194 R N 2.199 122.734 120.500 0.058 0.000 2.092 194 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 194 R C 1.520 177.837 176.300 0.029 0.000 1.140 194 R CA 1.720 57.843 56.100 0.039 0.000 0.910 194 R CB -0.838 29.486 30.300 0.040 0.000 0.822 194 R HN 0.509 nan 8.270 nan 0.000 0.433 195 T N 1.614 116.183 114.554 0.025 0.000 2.910 195 T HA 0.359 4.708 4.350 -0.000 0.000 0.293 195 T C -2.204 172.503 174.700 0.013 0.000 1.015 195 T CA -1.751 60.357 62.100 0.013 0.000 1.094 195 T CB 1.143 70.013 68.868 0.003 0.000 0.968 195 T HN 0.066 nan 8.240 nan 0.000 0.521 196 P HA 0.454 nan 4.420 nan 0.000 0.304 196 P C -0.278 177.024 177.300 0.003 0.000 1.310 196 P CA -0.746 62.361 63.100 0.011 0.000 0.796 196 P CB 0.540 32.248 31.700 0.013 0.000 1.297 197 C N -1.374 117.929 119.300 0.006 0.000 2.422 197 C HA 0.838 5.298 4.460 -0.000 0.000 0.364 197 C C 0.846 175.838 174.990 0.004 0.000 1.251 197 C CA -0.096 58.922 59.018 0.001 0.000 2.441 197 C CB 0.018 27.761 27.740 0.006 0.000 2.393 197 C HN 0.768 nan 8.230 nan 0.000 0.606 198 T N -1.239 113.315 114.554 0.001 0.000 2.742 198 T HA 0.868 5.218 4.350 -0.000 0.000 0.282 198 T C -0.539 174.164 174.700 0.005 0.000 1.025 198 T CA -0.078 62.023 62.100 0.003 0.000 1.020 198 T CB 1.104 69.972 68.868 -0.001 0.000 1.317 198 T HN 2.231 nan 8.240 nan 0.000 0.538 199 V N -2.767 117.150 119.914 0.006 0.000 3.167 199 V HA 0.783 4.903 4.120 -0.000 0.000 0.293 199 V C -0.958 175.140 176.094 0.007 0.000 1.379 199 V CA -0.957 61.347 62.300 0.007 0.000 1.019 199 V CB 1.677 33.508 31.823 0.015 0.000 1.115 199 V HN 1.009 nan 8.190 nan 0.000 0.442 200 S N 1.241 116.945 115.700 0.007 0.000 2.252 200 S HA 0.371 4.841 4.470 -0.000 0.000 0.187 200 S C -0.387 174.224 174.600 0.018 0.000 1.587 200 S CA -0.343 57.863 58.200 0.009 0.000 1.215 200 S CB 0.545 63.748 63.200 0.004 0.000 1.085 200 S HN 0.904 nan 8.310 nan 0.000 0.466 201 c N 3.583 122.197 118.600 0.024 0.000 2.136 201 c HA 0.336 4.906 4.570 -0.000 0.000 0.381 201 c C 0.650 174.758 174.090 0.030 0.000 1.039 201 c CA -1.538 54.814 56.329 0.038 0.000 1.491 201 c CB -2.076 40.458 42.510 0.040 0.000 1.663 201 c HN 0.644 nan 8.230 nan 0.000 0.470 202 N N 1.859 120.582 118.700 0.037 0.000 2.357 202 N HA 0.094 4.834 4.740 -0.000 0.000 0.257 202 N C -0.241 175.265 175.510 -0.007 0.000 1.250 202 N CA 0.145 53.207 53.050 0.019 0.000 0.862 202 N CB 0.294 38.800 38.487 0.031 0.000 1.066 202 N HN 0.401 nan 8.380 nan 0.000 0.468 203 I N 3.833 124.390 120.570 -0.022 0.000 2.436 203 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 203 I C -1.734 174.333 176.117 -0.083 0.000 1.083 203 I CA -1.814 59.458 61.300 -0.047 0.000 1.372 203 I CB -0.140 37.844 38.000 -0.027 0.000 1.408 203 I HN 0.356 nan 8.210 nan 0.000 0.516 204 P HA 0.104 nan 4.420 nan 0.000 0.269 204 P C 1.014 178.251 177.300 -0.104 0.000 1.252 204 P CA -0.103 62.867 63.100 -0.216 0.000 0.780 204 P CB 0.510 31.921 31.700 -0.483 0.000 0.829 205 V N 4.468 124.340 119.914 -0.070 0.000 2.307 205 V HA -0.280 3.840 4.120 -0.000 0.000 0.236 205 V C 1.534 177.629 176.094 0.002 0.000 0.980 205 V CA 1.897 64.178 62.300 -0.031 0.000 1.041 205 V CB -1.094 30.711 31.823 -0.030 0.000 0.692 205 V HN 0.510 nan 8.190 nan 0.000 0.510 206 V N 1.527 121.450 119.914 0.015 0.000 3.084 206 V HA -0.094 4.026 4.120 -0.000 0.000 0.286 206 V C 0.353 176.494 176.094 0.080 0.000 1.236 206 V CA 1.444 63.770 62.300 0.043 0.000 1.329 206 V CB -0.198 31.665 31.823 0.067 0.000 0.795 206 V HN 0.837 nan 8.190 nan 0.000 0.435 207 S N 4.161 119.874 115.700 0.023 0.000 2.806 207 S HA 1.051 5.521 4.470 -0.000 0.000 0.315 207 S C -0.124 174.447 174.600 -0.047 0.000 1.127 207 S CA 0.149 58.351 58.200 0.003 0.000 0.918 207 S CB 2.070 65.261 63.200 -0.015 0.000 1.240 207 S HN 2.129 nan 8.310 nan 0.000 0.552 208 G N 0.439 109.192 108.800 -0.079 0.000 2.342 208 G HA2 0.261 4.221 3.960 -0.000 0.000 0.297 208 G HA3 0.261 4.221 3.960 -0.000 0.000 0.297 208 G C -0.373 174.461 174.900 -0.111 0.000 1.313 208 G CA -0.520 44.525 45.100 -0.092 0.000 0.830 208 G HN 0.585 nan 8.290 nan 0.000 0.506 209 K N -0.014 120.328 120.400 -0.097 0.000 1.978 209 K HA -0.020 4.300 4.320 -0.000 0.000 0.214 209 K C 0.526 177.063 176.600 -0.105 0.000 1.049 209 K CA 2.021 58.252 56.287 -0.094 0.000 0.939 209 K CB -0.170 32.290 32.500 -0.066 0.000 0.721 209 K HN 0.627 nan 8.250 nan 0.000 0.441 210 E N -1.698 118.443 120.200 -0.099 0.000 2.410 210 E HA 0.209 4.559 4.350 -0.000 0.000 0.269 210 E C 0.490 177.008 176.600 -0.138 0.000 0.937 210 E CA -0.654 55.692 56.400 -0.090 0.000 0.793 210 E CB 0.654 30.325 29.700 -0.048 0.000 1.314 210 E HN -0.058 nan 8.360 nan 0.000 0.447 211 c N 0.232 118.753 118.600 -0.132 0.000 2.398 211 c HA -0.177 4.392 4.570 -0.000 0.000 0.279 211 c C 2.384 176.338 174.090 -0.226 0.000 1.250 211 c CA 1.733 57.931 56.329 -0.219 0.000 1.786 211 c CB -0.800 41.638 42.510 -0.120 0.000 2.018 211 c HN 0.978 nan 8.230 nan 0.000 0.494 212 E N 1.468 121.562 120.200 -0.177 0.000 2.007 212 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 212 E C 2.090 178.590 176.600 -0.167 0.000 0.999 212 E CA 1.879 58.167 56.400 -0.188 0.000 0.811 212 E CB -0.562 29.029 29.700 -0.183 0.000 0.762 212 E HN 0.649 nan 8.360 nan 0.000 0.450 213 E N -0.144 119.972 120.200 -0.141 0.000 2.171 213 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 213 E C 2.089 178.604 176.600 -0.141 0.000 0.997 213 E CA 1.531 57.858 56.400 -0.121 0.000 0.810 213 E CB -0.209 29.432 29.700 -0.099 0.000 0.738 213 E HN 0.472 nan 8.360 nan 0.000 0.467 214 I N 0.670 121.122 120.570 -0.195 0.000 2.286 214 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 214 I C 2.574 178.556 176.117 -0.224 0.000 1.104 214 I CA 0.571 61.726 61.300 -0.242 0.000 1.397 214 I CB -0.174 37.563 38.000 -0.438 0.000 1.072 214 I HN 0.247 nan 8.210 nan 0.000 0.417 215 I N 1.083 121.514 120.570 -0.232 0.000 2.194 215 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 215 I C 2.416 178.467 176.117 -0.110 0.000 1.093 215 I CA 1.683 62.885 61.300 -0.163 0.000 1.355 215 I CB -0.123 37.789 38.000 -0.146 0.000 1.046 215 I HN 0.203 nan 8.210 nan 0.000 0.413 216 R N 0.431 120.865 120.500 -0.111 0.000 2.339 216 R HA -0.056 4.283 4.340 -0.000 0.000 0.199 216 R C 1.100 177.358 176.300 -0.071 0.000 1.018 216 R CA 0.462 56.510 56.100 -0.086 0.000 1.036 216 R CB -0.048 30.198 30.300 -0.090 0.000 0.899 216 R HN 0.373 nan 8.270 nan 0.000 0.473 217 K N -0.344 120.011 120.400 -0.075 0.000 2.440 217 K HA 0.154 4.474 4.320 -0.000 0.000 0.206 217 K C 0.479 177.055 176.600 -0.039 0.000 1.025 217 K CA 0.333 56.587 56.287 -0.056 0.000 1.135 217 K CB 1.333 33.797 32.500 -0.059 0.000 0.856 217 K HN 0.270 nan 8.250 nan 0.000 0.502 218 G N 0.735 109.512 108.800 -0.038 0.000 2.163 218 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.213 218 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.213 218 G C 0.315 175.216 174.900 0.002 0.000 0.991 218 G CA -0.360 44.729 45.100 -0.018 0.000 0.653 218 G HN 0.399 nan 8.290 nan 0.000 0.518 219 G N 0.831 109.620 108.800 -0.018 0.000 2.741 219 G HA2 0.530 4.490 3.960 -0.000 0.000 0.301 219 G HA3 0.530 4.490 3.960 -0.000 0.000 0.301 219 G C 0.764 175.670 174.900 0.010 0.000 0.834 219 G CA 0.545 45.654 45.100 0.016 0.000 1.683 219 G HN 0.726 nan 8.290 nan 0.000 0.506 220 E N 0.929 121.160 120.200 0.052 0.000 2.415 220 E HA 0.013 4.363 4.350 -0.000 0.000 0.197 220 E C 0.995 177.636 176.600 0.069 0.000 1.007 220 E CA -0.038 56.385 56.400 0.039 0.000 0.890 220 E CB 0.300 30.013 29.700 0.022 0.000 0.891 220 E HN 0.323 nan 8.360 nan 0.000 0.496 221 T N 0.399 115.015 114.554 0.103 0.000 2.867 221 T HA 0.300 4.650 4.350 -0.000 0.000 0.282 221 T C -0.365 174.426 174.700 0.152 0.000 1.000 221 T CA -0.616 61.538 62.100 0.090 0.000 1.042 221 T CB 1.624 70.492 68.868 -0.000 0.000 0.973 221 T HN -0.034 nan 8.240 nan 0.000 0.465 222 S N 3.686 119.463 115.700 0.130 0.000 2.489 222 S HA 0.575 5.045 4.470 -0.000 0.000 0.277 222 S C -0.216 174.408 174.600 0.040 0.000 1.230 222 S CA -0.577 57.695 58.200 0.120 0.000 1.053 222 S CB 0.381 63.702 63.200 0.202 0.000 0.955 222 S HN 0.920 nan 8.310 nan 0.000 0.488 223 E N 1.858 121.902 120.200 -0.261 0.000 1.975 223 E HA 0.137 4.487 4.350 -0.000 0.000 0.240 223 E C -1.237 175.043 176.600 -0.535 0.000 1.652 223 E CA -0.932 55.289 56.400 -0.298 0.000 0.996 223 E CB 0.372 30.053 29.700 -0.032 0.000 1.487 223 E HN 0.437 nan 8.360 nan 0.000 0.533 224 M N 2.493 121.960 119.600 -0.221 0.000 2.108 224 M HA 0.302 4.782 4.480 -0.000 0.000 0.347 224 M C -1.508 174.695 176.300 -0.162 0.000 1.326 224 M CA -0.244 54.992 55.300 -0.108 0.000 1.126 224 M CB -0.161 32.465 32.600 0.044 0.000 1.606 224 M HN 0.620 nan 8.290 nan 0.000 0.462 225 Y N 4.466 124.695 120.300 -0.117 0.000 2.803 225 Y HA 0.586 5.136 4.550 -0.000 0.000 0.427 225 Y C -0.441 175.422 175.900 -0.062 0.000 1.339 225 Y CA -0.388 57.655 58.100 -0.094 0.000 1.702 225 Y CB 0.523 38.920 38.460 -0.105 0.000 1.659 225 Y HN 0.614 nan 8.280 nan 0.000 0.721 226 L N 1.279 122.592 121.223 0.150 0.000 2.676 226 L HA 0.396 4.736 4.340 -0.000 0.000 0.262 226 L C -0.974 175.870 176.870 -0.044 0.000 0.965 226 L CA -0.277 54.580 54.840 0.029 0.000 0.920 226 L CB 0.721 42.786 42.059 0.010 0.000 1.260 226 L HN 0.471 nan 8.230 nan 0.000 0.422 227 I N 0.599 121.072 120.570 -0.163 0.000 3.501 227 I HA 0.721 4.891 4.170 -0.000 0.000 0.297 227 I C -0.567 175.321 176.117 -0.381 0.000 1.199 227 I CA -0.626 60.523 61.300 -0.251 0.000 0.987 227 I CB 1.804 39.649 38.000 -0.259 0.000 1.365 227 I HN 0.782 nan 8.210 nan 0.000 0.574 228 Q N 1.656 121.268 119.800 -0.313 0.000 3.793 228 Q HA 0.277 4.617 4.340 -0.000 0.000 0.167 228 Q C -2.713 173.192 176.000 -0.158 0.000 0.828 228 Q CA -1.123 54.521 55.803 -0.264 0.000 0.847 228 Q CB 1.482 30.123 28.738 -0.161 0.000 1.498 228 Q HN 0.550 nan 8.270 nan 0.000 0.471 229 P HA -0.099 nan 4.420 nan 0.000 0.211 229 P C 0.013 177.292 177.300 -0.035 0.000 1.158 229 P CA 0.386 63.450 63.100 -0.061 0.000 0.704 229 P CB -0.078 31.611 31.700 -0.018 0.000 0.618 230 D N -0.453 119.944 120.400 -0.005 0.000 2.570 230 D HA -0.042 4.598 4.640 -0.000 0.000 0.243 230 D C 1.220 177.519 176.300 -0.002 0.000 1.171 230 D CA 0.446 54.448 54.000 0.003 0.000 0.879 230 D CB 0.061 40.874 40.800 0.022 0.000 1.143 230 D HN -0.027 nan 8.370 nan 0.000 0.511 231 S N 2.164 117.859 115.700 -0.008 0.000 2.603 231 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 231 S C 0.636 175.237 174.600 0.002 0.000 0.972 231 S CA -0.004 58.190 58.200 -0.010 0.000 0.935 231 S CB -0.062 63.130 63.200 -0.013 0.000 0.769 231 S HN 0.419 nan 8.310 nan 0.000 0.536 232 S N 1.495 117.201 115.700 0.010 0.000 3.697 232 S HA 0.451 4.921 4.470 -0.000 0.000 0.207 232 S C -0.542 174.074 174.600 0.027 0.000 1.459 232 S CA -0.205 58.005 58.200 0.016 0.000 1.122 232 S CB 0.122 63.332 63.200 0.017 0.000 1.311 232 S HN 0.413 nan 8.310 nan 0.000 0.487 233 V N 1.471 121.402 119.914 0.028 0.000 2.925 233 V HA 0.120 4.240 4.120 -0.000 0.000 0.244 233 V C -0.816 175.304 176.094 0.043 0.000 1.801 233 V CA -0.933 61.394 62.300 0.045 0.000 0.828 233 V CB 1.008 32.874 31.823 0.073 0.000 1.220 233 V HN 0.410 nan 8.190 nan 0.000 0.506 234 K N 6.967 127.392 120.400 0.042 0.000 2.550 234 K HA 0.129 4.449 4.320 -0.000 0.000 0.280 234 K C -2.038 174.592 176.600 0.050 0.000 0.987 234 K CA -0.065 56.243 56.287 0.035 0.000 1.048 234 K CB 0.588 33.111 32.500 0.038 0.000 0.879 234 K HN 0.624 nan 8.250 nan 0.000 0.491 235 P HA -0.103 nan 4.420 nan 0.000 0.274 235 P C -1.233 176.116 177.300 0.081 0.000 1.248 235 P CA 0.647 63.715 63.100 -0.054 0.000 0.827 235 P CB 0.030 31.693 31.700 -0.061 0.000 0.972 236 Y N -4.005 116.293 120.300 -0.004 0.000 2.521 236 Y HA 0.493 5.043 4.550 -0.000 0.000 0.326 236 Y C -0.721 175.171 175.900 -0.013 0.000 1.176 236 Y CA -1.488 56.605 58.100 -0.012 0.000 1.079 236 Y CB 0.671 39.121 38.460 -0.016 0.000 1.341 236 Y HN 0.142 nan 8.280 nan 0.000 0.456 237 R N 1.965 122.606 120.500 0.235 0.000 2.594 237 R HA 0.710 5.050 4.340 -0.000 0.000 0.272 237 R C -0.997 175.401 176.300 0.164 0.000 1.074 237 R CA -0.704 55.479 56.100 0.138 0.000 1.105 237 R CB 1.585 31.913 30.300 0.046 0.000 1.008 237 R HN 0.671 nan 8.270 nan 0.000 0.472 238 V N 2.177 122.168 119.914 0.128 0.000 3.258 238 V HA 0.251 4.371 4.120 -0.000 0.000 0.299 238 V C -1.912 174.285 176.094 0.171 0.000 1.376 238 V CA -0.844 61.537 62.300 0.135 0.000 1.063 238 V CB 2.313 34.294 31.823 0.264 0.000 1.103 238 V HN 0.688 nan 8.190 nan 0.000 0.451 239 Y N 2.229 122.644 120.300 0.192 0.000 2.328 239 Y HA 0.634 5.184 4.550 -0.000 0.000 0.337 239 Y C 0.002 176.053 175.900 0.251 0.000 1.008 239 Y CA -0.180 58.068 58.100 0.247 0.000 1.129 239 Y CB 1.233 39.891 38.460 0.329 0.000 1.185 239 Y HN 0.728 nan 8.280 nan 0.000 0.476 240 c N 5.072 123.522 118.600 -0.250 0.000 2.355 240 c HA 0.294 4.864 4.570 -0.000 0.000 0.332 240 c C -0.491 173.620 174.090 0.035 0.000 1.255 240 c CA -0.819 55.498 56.329 -0.021 0.000 1.792 240 c CB 0.673 43.133 42.510 -0.083 0.000 2.300 240 c HN 0.743 nan 8.230 nan 0.000 0.515 241 D N 3.736 124.276 120.400 0.234 0.000 2.472 241 D HA 0.282 4.922 4.640 -0.000 0.000 0.234 241 D C 0.266 176.722 176.300 0.260 0.000 1.088 241 D CA -0.334 53.838 54.000 0.288 0.000 0.882 241 D CB 0.688 41.664 40.800 0.293 0.000 1.037 241 D HN 0.366 nan 8.370 nan 0.000 0.520 242 M N 2.730 122.435 119.600 0.175 0.000 2.631 242 M HA 0.188 4.668 4.480 -0.000 0.000 0.241 242 M C -0.110 176.272 176.300 0.136 0.000 1.255 242 M CA 0.044 55.422 55.300 0.130 0.000 0.983 242 M CB -0.924 31.723 32.600 0.078 0.000 1.580 242 M HN 0.221 nan 8.290 nan 0.000 0.464 243 N N -0.227 118.574 118.700 0.168 0.000 3.326 243 N HA 0.060 4.800 4.740 -0.000 0.000 0.234 243 N C -0.098 175.496 175.510 0.140 0.000 1.050 243 N CA 0.127 53.252 53.050 0.126 0.000 1.141 243 N CB -0.223 38.322 38.487 0.098 0.000 1.551 243 N HN 0.053 nan 8.380 nan 0.000 0.630 244 T N 2.664 117.281 114.554 0.105 0.000 2.830 244 T HA -0.095 4.255 4.350 -0.000 0.000 0.282 244 T C -0.215 174.598 174.700 0.189 0.000 1.024 244 T CA 0.713 62.835 62.100 0.036 0.000 1.144 244 T CB -0.198 68.582 68.868 -0.147 0.000 1.035 244 T HN 0.229 nan 8.240 nan 0.000 0.507 245 E N 3.014 123.305 120.200 0.152 0.000 2.024 245 E HA -0.333 4.017 4.350 -0.000 0.000 0.171 245 E C 0.437 177.243 176.600 0.343 0.000 1.417 245 E CA 0.540 57.090 56.400 0.251 0.000 0.650 245 E CB -1.536 28.352 29.700 0.312 0.000 1.044 245 E HN 0.838 nan 8.360 nan 0.000 0.308 246 N N -1.860 116.962 118.700 0.203 0.000 2.882 246 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 246 N C 0.492 176.073 175.510 0.119 0.000 1.079 246 N CA 0.429 53.552 53.050 0.123 0.000 0.800 246 N CB -1.097 37.425 38.487 0.057 0.000 1.124 246 N HN 0.742 nan 8.380 nan 0.000 0.557 247 G N -0.370 108.578 108.800 0.247 0.000 2.625 247 G HA2 0.162 4.122 3.960 -0.000 0.000 0.311 247 G HA3 0.162 4.122 3.960 -0.000 0.000 0.311 247 G C 0.912 175.829 174.900 0.028 0.000 1.324 247 G CA 0.548 45.794 45.100 0.242 0.000 0.918 247 G HN 1.572 nan 8.290 nan 0.000 0.556 248 G N -2.852 105.946 108.800 -0.003 0.000 2.212 248 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.255 248 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.255 248 G C 0.076 174.845 174.900 -0.220 0.000 1.062 248 G CA 0.950 45.956 45.100 -0.156 0.000 0.815 248 G HN 1.381 nan 8.290 nan 0.000 0.497 249 W N 0.104 121.400 121.300 -0.007 0.000 2.478 249 W HA 0.608 5.268 4.660 -0.000 0.000 0.318 249 W C 0.500 177.043 176.519 0.039 0.000 1.062 249 W CA -0.634 56.726 57.345 0.024 0.000 1.210 249 W CB 1.478 30.959 29.460 0.036 0.000 1.325 249 W HN 0.113 nan 8.180 nan 0.000 0.496 250 T N 2.764 117.481 114.554 0.271 0.000 2.728 250 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 250 T C -0.127 174.733 174.700 0.266 0.000 0.940 250 T CA -0.615 61.617 62.100 0.220 0.000 1.013 250 T CB 0.623 69.589 68.868 0.164 0.000 0.912 250 T HN 0.096 nan 8.240 nan 0.000 0.484 251 V N 5.589 125.691 119.914 0.313 0.000 2.508 251 V HA 0.084 4.203 4.120 -0.000 0.000 0.281 251 V C 0.990 177.189 176.094 0.176 0.000 1.041 251 V CA -0.231 62.218 62.300 0.247 0.000 1.016 251 V CB 0.421 32.422 31.823 0.298 0.000 0.984 251 V HN 0.791 nan 8.190 nan 0.000 0.478 252 I N 2.445 123.009 120.570 -0.010 0.000 2.364 252 I HA 0.113 4.283 4.170 -0.000 0.000 0.241 252 I C 0.955 176.812 176.117 -0.434 0.000 1.082 252 I CA 1.246 62.442 61.300 -0.173 0.000 1.401 252 I CB -0.277 37.622 38.000 -0.169 0.000 1.126 252 I HN 0.602 nan 8.210 nan 0.000 0.429 253 Q N 1.302 120.897 119.800 -0.341 0.000 2.423 253 Q HA 0.372 4.711 4.340 -0.000 0.000 0.278 253 Q C -1.710 174.154 176.000 -0.227 0.000 1.097 253 Q CA -0.399 55.289 55.803 -0.192 0.000 0.809 253 Q CB 2.918 31.818 28.738 0.271 0.000 1.391 253 Q HN 0.237 nan 8.270 nan 0.000 0.428 254 N N 1.259 119.850 118.700 -0.180 0.000 2.452 254 N HA 0.397 5.137 4.740 -0.000 0.000 0.277 254 N C -1.895 173.562 175.510 -0.088 0.000 1.078 254 N CA -0.364 52.583 53.050 -0.172 0.000 0.947 254 N CB 1.170 39.493 38.487 -0.272 0.000 1.655 254 N HN 0.430 nan 8.380 nan 0.000 0.490 255 R N 1.978 122.395 120.500 -0.138 0.000 2.686 255 R HA 0.464 4.804 4.340 -0.000 0.000 0.286 255 R C -0.163 176.041 176.300 -0.159 0.000 0.969 255 R CA -0.441 55.547 56.100 -0.187 0.000 0.898 255 R CB 1.532 31.718 30.300 -0.190 0.000 1.183 255 R HN 0.875 nan 8.270 nan 0.000 0.456 256 Q N -0.787 118.865 119.800 -0.246 0.000 1.617 256 Q HA 0.131 4.471 4.340 -0.000 0.000 0.159 256 Q C -1.139 174.682 176.000 -0.298 0.000 0.720 256 Q CA -0.194 55.483 55.803 -0.210 0.000 0.740 256 Q CB 0.684 29.334 28.738 -0.146 0.000 1.194 256 Q HN 0.586 nan 8.270 nan 0.000 0.367 257 D N -0.665 119.371 120.400 -0.606 0.000 2.653 257 D HA 0.353 4.993 4.640 -0.000 0.000 0.258 257 D C 0.091 175.851 176.300 -0.899 0.000 1.252 257 D CA -0.307 53.374 54.000 -0.531 0.000 0.777 257 D CB 0.258 41.018 40.800 -0.067 0.000 1.339 257 D HN 0.020 nan 8.370 nan 0.000 0.422 258 G N -0.496 108.035 108.800 -0.448 0.000 3.279 258 G HA2 0.062 4.022 3.960 -0.000 0.000 0.230 258 G HA3 0.062 4.022 3.960 -0.000 0.000 0.230 258 G C 0.767 175.650 174.900 -0.027 0.000 1.230 258 G CA 0.053 45.041 45.100 -0.187 0.000 0.891 258 G HN 0.332 nan 8.290 nan 0.000 0.518 259 S N -0.687 114.988 115.700 -0.041 0.000 2.400 259 S HA -0.120 4.350 4.470 -0.000 0.000 0.234 259 S C 1.037 175.691 174.600 0.091 0.000 1.049 259 S CA 0.811 59.034 58.200 0.038 0.000 1.039 259 S CB -0.014 63.209 63.200 0.038 0.000 0.856 259 S HN 0.204 nan 8.310 nan 0.000 0.465 260 V N 1.681 121.690 119.914 0.159 0.000 2.604 260 V HA 0.367 4.487 4.120 -0.000 0.000 0.305 260 V C -0.534 175.732 176.094 0.288 0.000 1.043 260 V CA -1.238 61.199 62.300 0.228 0.000 0.888 260 V CB 1.879 33.915 31.823 0.355 0.000 0.995 260 V HN 0.130 nan 8.190 nan 0.000 0.429 261 D N 1.873 122.334 120.400 0.101 0.000 2.348 261 D HA 0.245 4.885 4.640 -0.000 0.000 0.253 261 D C 0.011 176.284 176.300 -0.045 0.000 1.161 261 D CA 0.256 54.294 54.000 0.062 0.000 0.876 261 D CB 0.710 41.482 40.800 -0.047 0.000 1.160 261 D HN 0.364 nan 8.370 nan 0.000 0.459 262 F N 1.628 121.525 119.950 -0.089 0.000 2.678 262 F HA 0.322 4.848 4.527 -0.000 0.000 0.305 262 F C 1.927 177.746 175.800 0.032 0.000 1.090 262 F CA -0.326 57.638 58.000 -0.060 0.000 1.272 262 F CB 0.814 39.925 39.000 0.186 0.000 1.060 262 F HN 0.513 nan 8.300 nan 0.000 0.576 263 G N 1.142 110.036 108.800 0.157 0.000 3.581 263 G HA2 0.268 4.228 3.960 -0.000 0.000 0.255 263 G HA3 0.268 4.228 3.960 -0.000 0.000 0.255 263 G C 0.363 175.348 174.900 0.141 0.000 1.121 263 G CA -0.328 44.916 45.100 0.241 0.000 1.739 263 G HN 0.093 nan 8.290 nan 0.000 0.646 264 R N -0.045 120.405 120.500 -0.084 0.000 2.607 264 R HA 0.511 4.851 4.340 -0.000 0.000 0.261 264 R C 0.465 176.652 176.300 -0.188 0.000 1.051 264 R CA -0.636 55.310 56.100 -0.257 0.000 1.110 264 R CB 1.247 31.166 30.300 -0.634 0.000 1.158 264 R HN 0.153 nan 8.270 nan 0.000 0.543 265 K N 0.249 120.462 120.400 -0.312 0.000 2.118 265 K HA -0.023 4.297 4.320 -0.000 0.000 0.240 265 K C 0.743 177.386 176.600 0.072 0.000 1.035 265 K CA -0.454 55.682 56.287 -0.252 0.000 0.899 265 K CB 0.371 32.746 32.500 -0.209 0.000 1.085 265 K HN 0.535 nan 8.250 nan 0.000 0.498 266 W N 1.974 123.253 121.300 -0.034 0.000 2.318 266 W HA -0.309 4.350 4.660 -0.000 0.000 0.313 266 W C 1.339 177.870 176.519 0.020 0.000 1.221 266 W CA 2.482 59.837 57.345 0.017 0.000 1.266 266 W CB -0.313 29.160 29.460 0.021 0.000 1.150 266 W HN 0.806 nan 8.180 nan 0.000 0.496 267 D N -0.549 119.976 120.400 0.207 0.000 2.104 267 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 267 D C -0.692 175.601 176.300 -0.012 0.000 0.994 267 D CA 2.267 56.329 54.000 0.102 0.000 0.830 267 D CB -1.098 39.773 40.800 0.119 0.000 0.959 267 D HN 0.029 nan 8.370 nan 0.000 0.452 268 P HA -0.121 nan 4.420 nan 0.000 0.215 268 P C 0.834 178.181 177.300 0.078 0.000 1.157 268 P CA 1.086 64.214 63.100 0.046 0.000 0.863 268 P CB -0.137 31.540 31.700 -0.038 0.000 0.787 269 Y N 0.228 120.499 120.300 -0.048 0.000 2.403 269 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 269 Y C 2.323 177.893 175.900 -0.550 0.000 1.143 269 Y CA 1.300 59.212 58.100 -0.313 0.000 1.257 269 Y CB -0.533 37.577 38.460 -0.584 0.000 0.984 269 Y HN -0.076 nan 8.280 nan 0.000 0.550 270 K N -0.059 120.084 120.400 -0.428 0.000 2.305 270 K HA -0.076 4.244 4.320 -0.000 0.000 0.199 270 K C 0.987 177.458 176.600 -0.215 0.000 1.047 270 K CA 1.066 57.074 56.287 -0.465 0.000 0.976 270 K CB 0.138 32.403 32.500 -0.392 0.000 0.765 270 K HN 0.348 nan 8.250 nan 0.000 0.474 271 Q N 0.012 119.730 119.800 -0.137 0.000 2.164 271 Q HA 0.175 4.514 4.340 -0.000 0.000 0.226 271 Q C -0.331 175.595 176.000 -0.122 0.000 0.813 271 Q CA 0.278 56.020 55.803 -0.101 0.000 0.978 271 Q CB 1.788 30.496 28.738 -0.050 0.000 1.149 271 Q HN 0.414 nan 8.270 nan 0.000 0.489 272 G N 2.297 111.007 108.800 -0.150 0.000 2.879 272 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 272 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 272 G C -0.734 174.069 174.900 -0.162 0.000 1.115 272 G CA -0.478 44.478 45.100 -0.240 0.000 0.770 272 G HN 0.206 nan 8.290 nan 0.000 0.601 273 F N 0.146 120.051 119.950 -0.075 0.000 2.662 273 F HA 0.966 5.493 4.527 -0.000 0.000 0.312 273 F C 0.825 176.585 175.800 -0.067 0.000 1.113 273 F CA -0.562 57.361 58.000 -0.128 0.000 0.951 273 F CB 1.067 39.912 39.000 -0.258 0.000 1.344 273 F HN 2.439 nan 8.300 nan 0.000 0.462 274 G N 1.393 110.363 108.800 0.283 0.000 2.545 274 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 274 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 274 G C -1.839 173.150 174.900 0.148 0.000 1.314 274 G CA -0.618 44.627 45.100 0.242 0.000 0.906 274 G HN 1.030 nan 8.290 nan 0.000 0.563 275 N N 0.408 119.217 118.700 0.182 0.000 2.443 275 N HA 0.401 5.141 4.740 -0.000 0.000 0.269 275 N C 1.262 176.786 175.510 0.024 0.000 0.985 275 N CA -0.105 52.994 53.050 0.083 0.000 0.921 275 N CB 2.063 40.606 38.487 0.094 0.000 1.195 275 N HN 0.405 nan 8.380 nan 0.000 0.492 276 V N 0.727 120.480 119.914 -0.269 0.000 2.490 276 V HA -0.031 4.089 4.120 -0.000 0.000 0.250 276 V C 0.976 177.055 176.094 -0.024 0.000 1.061 276 V CA 1.615 63.558 62.300 -0.596 0.000 1.064 276 V CB -0.603 30.954 31.823 -0.443 0.000 0.670 276 V HN 0.864 nan 8.190 nan 0.000 0.461 277 A N -0.900 121.957 122.820 0.062 0.000 2.599 277 A HA 0.629 4.949 4.320 -0.000 0.000 0.294 277 A C -0.358 177.282 177.584 0.093 0.000 1.055 277 A CA 0.057 52.185 52.037 0.151 0.000 0.683 277 A CB 1.133 20.303 19.000 0.284 0.000 1.278 277 A HN 0.209 nan 8.150 nan 0.000 0.412 278 T N -0.417 114.187 114.554 0.084 0.000 2.885 278 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 278 T C -0.514 174.207 174.700 0.035 0.000 1.019 278 T CA -0.891 61.237 62.100 0.047 0.000 1.010 278 T CB 1.118 70.004 68.868 0.031 0.000 1.022 278 T HN 0.807 nan 8.240 nan 0.000 0.466 279 N N 0.919 119.621 118.700 0.005 0.000 2.442 279 N HA 0.250 4.990 4.740 -0.000 0.000 0.265 279 N C -0.401 175.071 175.510 -0.064 0.000 1.138 279 N CA -0.616 52.410 53.050 -0.040 0.000 0.956 279 N CB 0.099 38.558 38.487 -0.046 0.000 1.067 279 N HN 0.602 nan 8.380 nan 0.000 0.474 280 T N 2.558 117.047 114.554 -0.109 0.000 2.825 280 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 280 T C -0.012 174.622 174.700 -0.111 0.000 0.919 280 T CA -0.465 61.577 62.100 -0.098 0.000 1.159 280 T CB -0.812 67.984 68.868 -0.119 0.000 0.889 280 T HN 0.587 nan 8.240 nan 0.000 0.565 281 D N 2.030 122.388 120.400 -0.069 0.000 2.795 281 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 281 D C 1.187 177.446 176.300 -0.068 0.000 1.108 281 D CA 0.950 54.914 54.000 -0.060 0.000 0.832 281 D CB 0.138 40.916 40.800 -0.037 0.000 1.183 281 D HN 0.784 nan 8.370 nan 0.000 0.503 282 G N 0.893 109.654 108.800 -0.065 0.000 2.179 282 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 282 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 282 G C 0.204 175.056 174.900 -0.082 0.000 0.990 282 G CA 0.475 45.541 45.100 -0.058 0.000 0.646 282 G HN 0.768 nan 8.290 nan 0.000 0.517 283 K N 0.043 120.365 120.400 -0.130 0.000 2.433 283 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 283 K C 1.004 177.525 176.600 -0.132 0.000 1.015 283 K CA -0.408 55.764 56.287 -0.192 0.000 0.860 283 K CB 0.707 32.914 32.500 -0.488 0.000 1.359 283 K HN 0.078 nan 8.250 nan 0.000 0.452 284 N N 0.343 119.007 118.700 -0.059 0.000 2.236 284 N HA 0.017 4.757 4.740 -0.000 0.000 0.196 284 N C -0.227 175.329 175.510 0.075 0.000 1.114 284 N CA 0.075 53.136 53.050 0.019 0.000 0.859 284 N CB 0.390 38.914 38.487 0.062 0.000 0.982 284 N HN 0.500 nan 8.380 nan 0.000 0.493 285 Y N -1.034 119.253 120.300 -0.022 0.000 2.698 285 Y HA 0.685 5.234 4.550 -0.000 0.000 0.332 285 Y C -1.006 174.887 175.900 -0.011 0.000 1.119 285 Y CA -1.637 56.444 58.100 -0.032 0.000 1.109 285 Y CB 0.807 39.228 38.460 -0.064 0.000 1.308 285 Y HN -0.167 nan 8.280 nan 0.000 0.499 286 c N 2.008 120.744 118.600 0.228 0.000 2.258 286 c HA 0.583 5.153 4.570 -0.000 0.000 0.321 286 c C 1.181 175.456 174.090 0.309 0.000 1.168 286 c CA 0.006 56.424 56.329 0.149 0.000 1.531 286 c CB -0.220 42.370 42.510 0.132 0.000 2.095 286 c HN 1.082 nan 8.230 nan 0.000 0.449 287 G N 2.418 111.357 108.800 0.232 0.000 3.233 287 G HA2 0.281 4.241 3.960 -0.000 0.000 0.234 287 G HA3 0.281 4.241 3.960 -0.000 0.000 0.234 287 G C 0.187 175.321 174.900 0.390 0.000 1.137 287 G CA 0.090 45.421 45.100 0.385 0.000 0.763 287 G HN 0.652 nan 8.290 nan 0.000 0.549 288 L N 2.625 124.010 121.223 0.270 0.000 2.298 288 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 288 L C -2.083 174.793 176.870 0.010 0.000 1.013 288 L CA -2.129 52.776 54.840 0.110 0.000 0.824 288 L CB 2.497 44.580 42.059 0.039 0.000 1.221 288 L HN -0.042 nan 8.230 nan 0.000 0.418 289 P HA 0.154 nan 4.420 nan 0.000 0.273 289 P C -0.300 176.936 177.300 -0.107 0.000 1.250 289 P CA -0.105 62.663 63.100 -0.555 0.000 0.793 289 P CB 1.553 32.585 31.700 -1.114 0.000 1.011 290 G N 0.101 108.957 108.800 0.092 0.000 3.122 290 G HA2 0.344 4.304 3.960 -0.000 0.000 0.180 290 G HA3 0.344 4.304 3.960 -0.000 0.000 0.180 290 G C -0.981 174.031 174.900 0.187 0.000 1.279 290 G CA -0.478 44.700 45.100 0.129 0.000 0.987 290 G HN 0.462 nan 8.290 nan 0.000 0.589 291 E N 0.129 120.473 120.200 0.239 0.000 2.145 291 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 291 E C -1.517 175.371 176.600 0.480 0.000 0.906 291 E CA -0.326 56.242 56.400 0.281 0.000 0.761 291 E CB 1.778 31.635 29.700 0.262 0.000 1.116 291 E HN 0.521 nan 8.360 nan 0.000 0.408 292 Y N 0.113 120.620 120.300 0.345 0.000 2.764 292 Y HA 0.549 5.098 4.550 -0.000 0.000 0.331 292 Y C -1.852 174.163 175.900 0.191 0.000 1.280 292 Y CA -1.390 56.825 58.100 0.192 0.000 1.065 292 Y CB 1.321 39.809 38.460 0.046 0.000 1.319 292 Y HN 0.520 nan 8.280 nan 0.000 0.453 293 W N 3.969 125.104 121.300 -0.275 0.000 2.631 293 W HA 0.527 5.187 4.660 -0.000 0.000 0.321 293 W C -1.884 174.488 176.519 -0.246 0.000 1.004 293 W CA -0.990 56.127 57.345 -0.381 0.000 1.291 293 W CB 1.881 30.813 29.460 -0.879 0.000 1.300 293 W HN 0.784 nan 8.180 nan 0.000 0.422 294 L N 5.303 126.350 121.223 -0.294 0.000 2.490 294 L HA 0.329 4.668 4.340 -0.000 0.000 0.274 294 L C 1.275 177.904 176.870 -0.402 0.000 1.201 294 L CA 1.069 55.771 54.840 -0.230 0.000 0.869 294 L CB 0.423 42.392 42.059 -0.150 0.000 1.123 294 L HN 0.550 nan 8.230 nan 0.000 0.484 295 G N 3.789 112.418 108.800 -0.284 0.000 2.349 295 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.232 295 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.232 295 G C 0.802 175.573 174.900 -0.214 0.000 1.240 295 G CA 0.401 45.375 45.100 -0.210 0.000 0.870 295 G HN 0.986 nan 8.290 nan 0.000 0.528 296 N N 1.016 119.585 118.700 -0.219 0.000 2.061 296 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 296 N C 1.524 176.854 175.510 -0.301 0.000 1.030 296 N CA 1.336 54.118 53.050 -0.446 0.000 0.856 296 N CB 0.018 37.698 38.487 -1.345 0.000 1.023 296 N HN 0.563 nan 8.380 nan 0.000 0.424 297 D N 0.928 121.245 120.400 -0.139 0.000 2.088 297 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 297 D C 1.746 178.053 176.300 0.012 0.000 0.992 297 D CA 1.183 55.234 54.000 0.085 0.000 0.831 297 D CB -0.217 40.633 40.800 0.082 0.000 0.973 297 D HN 0.156 nan 8.370 nan 0.000 0.447 298 K N 0.019 120.366 120.400 -0.089 0.000 2.127 298 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 298 K C 2.224 178.795 176.600 -0.048 0.000 1.047 298 K CA 0.855 57.059 56.287 -0.139 0.000 0.927 298 K CB -0.117 32.127 32.500 -0.427 0.000 0.716 298 K HN 0.203 nan 8.250 nan 0.000 0.450 299 I N -0.563 119.961 120.570 -0.076 0.000 2.130 299 I HA -0.277 3.893 4.170 -0.000 0.000 0.232 299 I C 2.492 178.632 176.117 0.038 0.000 1.064 299 I CA 0.876 62.165 61.300 -0.019 0.000 1.338 299 I CB -0.555 37.417 38.000 -0.046 0.000 1.084 299 I HN 0.133 nan 8.210 nan 0.000 0.404 300 S N 0.334 116.071 115.700 0.061 0.000 2.393 300 S HA -0.363 4.106 4.470 -0.000 0.000 0.234 300 S C 2.070 176.706 174.600 0.060 0.000 1.064 300 S CA 2.202 60.457 58.200 0.090 0.000 1.088 300 S CB -0.485 62.863 63.200 0.246 0.000 0.939 300 S HN 0.405 nan 8.310 nan 0.000 0.448 301 Q N 0.597 120.445 119.800 0.080 0.000 1.895 301 Q HA -0.180 4.160 4.340 -0.000 0.000 0.217 301 Q C 2.275 178.308 176.000 0.055 0.000 1.003 301 Q CA 2.269 58.115 55.803 0.072 0.000 0.871 301 Q CB -0.866 27.929 28.738 0.095 0.000 0.941 301 Q HN 0.669 nan 8.270 nan 0.000 0.421 302 L N 0.476 121.745 121.223 0.077 0.000 2.095 302 L HA -0.360 3.980 4.340 -0.000 0.000 0.229 302 L C 2.855 179.748 176.870 0.039 0.000 1.097 302 L CA 2.578 57.461 54.840 0.071 0.000 0.813 302 L CB -1.295 40.828 42.059 0.106 0.000 0.907 302 L HN 0.585 nan 8.230 nan 0.000 0.445 303 T N -2.173 112.384 114.554 0.005 0.000 2.684 303 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 303 T C 1.890 176.556 174.700 -0.056 0.000 1.036 303 T CA 1.403 63.462 62.100 -0.067 0.000 1.148 303 T CB -0.358 68.343 68.868 -0.280 0.000 0.863 303 T HN 0.332 nan 8.240 nan 0.000 0.436 304 R N 0.182 120.659 120.500 -0.039 0.000 2.235 304 R HA 0.254 4.594 4.340 -0.000 0.000 0.213 304 R C 2.385 178.681 176.300 -0.005 0.000 1.059 304 R CA 0.860 56.946 56.100 -0.024 0.000 0.997 304 R CB -0.477 29.819 30.300 -0.008 0.000 0.884 304 R HN 0.471 nan 8.270 nan 0.000 0.462 305 M N 0.311 119.915 119.600 0.006 0.000 2.706 305 M HA -0.069 4.410 4.480 -0.000 0.000 0.253 305 M C 0.164 176.469 176.300 0.009 0.000 1.063 305 M CA 0.966 56.272 55.300 0.011 0.000 1.067 305 M CB 0.197 32.808 32.600 0.018 0.000 1.423 305 M HN 0.239 nan 8.290 nan 0.000 0.530 306 G N -0.265 108.537 108.800 0.004 0.000 2.361 306 G HA2 0.033 3.993 3.960 -0.000 0.000 0.331 306 G HA3 0.033 3.993 3.960 -0.000 0.000 0.331 306 G C -3.254 171.649 174.900 0.005 0.000 1.324 306 G CA -1.036 44.066 45.100 0.004 0.000 0.984 306 G HN 0.106 nan 8.290 nan 0.000 0.586 307 P HA 0.386 nan 4.420 nan 0.000 0.265 307 P C 0.008 177.341 177.300 0.056 0.000 1.193 307 P CA 0.777 63.874 63.100 -0.005 0.000 0.765 307 P CB 0.979 32.628 31.700 -0.085 0.000 0.823 308 T N -0.887 113.724 114.554 0.095 0.000 2.868 308 T HA 0.534 4.884 4.350 -0.000 0.000 0.306 308 T C -0.663 174.192 174.700 0.258 0.000 1.224 308 T CA -0.955 61.244 62.100 0.165 0.000 1.012 308 T CB 2.030 71.003 68.868 0.175 0.000 1.221 308 T HN 0.530 nan 8.240 nan 0.000 0.499 309 E N 1.338 121.711 120.200 0.289 0.000 2.207 309 E HA 0.703 5.053 4.350 -0.000 0.000 0.270 309 E C -1.295 175.572 176.600 0.445 0.000 0.927 309 E CA -1.219 55.422 56.400 0.401 0.000 0.799 309 E CB 2.006 31.988 29.700 0.470 0.000 1.172 309 E HN 0.553 nan 8.360 nan 0.000 0.404 310 L N 2.941 124.363 121.223 0.331 0.000 2.329 310 L HA 0.445 4.785 4.340 -0.000 0.000 0.279 310 L C -1.618 175.167 176.870 -0.142 0.000 1.014 310 L CA -0.987 53.880 54.840 0.046 0.000 0.814 310 L CB 1.684 43.510 42.059 -0.388 0.000 1.257 310 L HN 0.650 nan 8.230 nan 0.000 0.424 311 L N 6.719 127.734 121.223 -0.348 0.000 2.388 311 L HA 0.572 4.912 4.340 -0.000 0.000 0.267 311 L C -1.239 175.364 176.870 -0.445 0.000 0.995 311 L CA -0.082 54.332 54.840 -0.710 0.000 0.864 311 L CB 0.937 42.186 42.059 -1.350 0.000 1.216 311 L HN 0.527 nan 8.230 nan 0.000 0.430 312 I N 4.902 125.297 120.570 -0.292 0.000 2.307 312 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 312 I C -0.026 175.855 176.117 -0.393 0.000 1.021 312 I CA -0.269 60.871 61.300 -0.267 0.000 1.224 312 I CB 0.772 38.670 38.000 -0.170 0.000 1.376 312 I HN 0.556 nan 8.210 nan 0.000 0.470 313 E N 8.169 128.146 120.200 -0.371 0.000 2.212 313 E HA 0.736 5.086 4.350 -0.000 0.000 0.270 313 E C -0.616 175.773 176.600 -0.351 0.000 0.956 313 E CA -0.935 55.235 56.400 -0.382 0.000 0.825 313 E CB 2.655 32.156 29.700 -0.332 0.000 1.167 313 E HN 0.538 nan 8.360 nan 0.000 0.400 314 M N -0.347 119.033 119.600 -0.368 0.000 2.683 314 M HA 0.605 5.085 4.480 -0.000 0.000 0.274 314 M C -1.450 174.745 176.300 -0.175 0.000 1.272 314 M CA -0.826 54.324 55.300 -0.249 0.000 0.833 314 M CB 3.004 35.462 32.600 -0.238 0.000 1.708 314 M HN 0.510 nan 8.290 nan 0.000 0.463 315 E N 1.567 121.763 120.200 -0.006 0.000 2.335 315 E HA 0.258 4.607 4.350 -0.000 0.000 0.280 315 E C -1.926 174.774 176.600 0.166 0.000 0.918 315 E CA -0.551 55.901 56.400 0.087 0.000 0.765 315 E CB 2.337 32.004 29.700 -0.056 0.000 1.218 315 E HN 0.824 nan 8.360 nan 0.000 0.425 316 D N 1.861 122.442 120.400 0.301 0.000 2.411 316 D HA 0.038 4.678 4.640 -0.000 0.000 0.251 316 D C 0.266 176.613 176.300 0.078 0.000 1.201 316 D CA -0.378 53.749 54.000 0.210 0.000 0.996 316 D CB 0.382 41.178 40.800 -0.006 0.000 1.101 316 D HN 0.529 nan 8.370 nan 0.000 0.504 317 W N -0.479 120.907 121.300 0.143 0.000 3.446 317 W HA 0.213 4.873 4.660 -0.000 0.000 0.298 317 W C 1.119 177.668 176.519 0.049 0.000 1.299 317 W CA -0.248 57.114 57.345 0.029 0.000 1.686 317 W CB -0.019 29.401 29.460 -0.068 0.000 1.046 317 W HN 0.271 nan 8.180 nan 0.000 0.746 318 K N -0.683 119.840 120.400 0.206 0.000 2.483 318 K HA 0.288 4.607 4.320 -0.000 0.000 0.206 318 K C 1.450 178.110 176.600 0.099 0.000 1.086 318 K CA 0.453 56.826 56.287 0.143 0.000 1.052 318 K CB 1.097 33.665 32.500 0.113 0.000 0.904 318 K HN 0.039 nan 8.250 nan 0.000 0.557 319 G N 1.335 110.183 108.800 0.080 0.000 2.253 319 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 319 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 319 G C -0.238 174.705 174.900 0.072 0.000 0.998 319 G CA 0.138 45.269 45.100 0.052 0.000 0.621 319 G HN 0.332 nan 8.290 nan 0.000 0.524 320 D N 1.433 121.913 120.400 0.134 0.000 2.414 320 D HA 0.436 5.076 4.640 -0.000 0.000 0.242 320 D C 0.490 176.918 176.300 0.214 0.000 1.129 320 D CA 0.592 54.704 54.000 0.187 0.000 0.885 320 D CB 0.796 41.769 40.800 0.288 0.000 1.198 320 D HN 0.435 nan 8.370 nan 0.000 0.437 321 K N 0.398 120.818 120.400 0.033 0.000 2.426 321 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 321 K C -0.695 175.670 176.600 -0.393 0.000 0.941 321 K CA -1.008 55.178 56.287 -0.168 0.000 0.808 321 K CB 2.696 35.112 32.500 -0.140 0.000 1.265 321 K HN 0.303 nan 8.250 nan 0.000 0.432 322 V N -1.350 118.170 119.914 -0.657 0.000 3.087 322 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 322 V C -1.435 174.308 176.094 -0.586 0.000 1.187 322 V CA -1.091 60.792 62.300 -0.695 0.000 0.999 322 V CB 1.992 33.127 31.823 -1.146 0.000 1.049 322 V HN 0.640 nan 8.190 nan 0.000 0.431 323 K N 1.443 121.578 120.400 -0.441 0.000 2.385 323 K HA 0.943 5.263 4.320 -0.000 0.000 0.248 323 K C -0.680 175.741 176.600 -0.297 0.000 0.955 323 K CA 0.048 56.105 56.287 -0.383 0.000 0.816 323 K CB 2.355 34.676 32.500 -0.299 0.000 1.250 323 K HN 1.298 nan 8.250 nan 0.000 0.434 324 A N 2.103 124.770 122.820 -0.256 0.000 2.409 324 A HA 0.351 4.671 4.320 -0.000 0.000 0.300 324 A C -1.334 176.221 177.584 -0.048 0.000 1.273 324 A CA -0.511 51.528 52.037 0.002 0.000 0.774 324 A CB 0.194 19.322 19.000 0.213 0.000 1.144 324 A HN 0.641 nan 8.150 nan 0.000 0.472 325 H N 1.428 120.331 119.070 -0.279 0.000 2.487 325 H HA 0.483 5.038 4.556 -0.000 0.000 0.333 325 H C -1.586 173.539 175.328 -0.338 0.000 1.114 325 H CA 0.177 56.102 56.048 -0.205 0.000 1.310 325 H CB 0.849 30.491 29.762 -0.200 0.000 1.462 325 H HN 0.587 nan 8.280 nan 0.000 0.516 326 Y N 1.932 122.420 120.300 0.314 0.000 2.326 326 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 326 Y C 1.357 177.446 175.900 0.314 0.000 0.962 326 Y CA -0.211 58.052 58.100 0.272 0.000 1.167 326 Y CB 2.104 40.661 38.460 0.162 0.000 1.148 326 Y HN 0.856 nan 8.280 nan 0.000 0.463 327 G N 2.398 111.376 108.800 0.297 0.000 2.440 327 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 327 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 327 G C 0.621 175.659 174.900 0.230 0.000 1.154 327 G CA 0.848 46.075 45.100 0.212 0.000 0.767 327 G HN 0.821 nan 8.290 nan 0.000 0.552 328 G N -1.389 107.570 108.800 0.265 0.000 2.542 328 G HA2 0.527 4.487 3.960 -0.000 0.000 0.311 328 G HA3 0.527 4.487 3.960 -0.000 0.000 0.311 328 G C -1.990 173.105 174.900 0.326 0.000 1.298 328 G CA -0.691 44.543 45.100 0.223 0.000 0.973 328 G HN 0.214 nan 8.290 nan 0.000 0.487 329 F N 2.101 122.094 119.950 0.072 0.000 2.607 329 F HA 0.698 5.225 4.527 -0.000 0.000 0.322 329 F C -0.436 175.359 175.800 -0.008 0.000 1.176 329 F CA -0.821 57.191 58.000 0.019 0.000 0.977 329 F CB 2.099 41.132 39.000 0.056 0.000 1.242 329 F HN 0.712 nan 8.300 nan 0.000 0.465 330 T N 2.814 117.024 114.554 -0.574 0.000 2.933 330 T HA 0.813 5.163 4.350 -0.000 0.000 0.305 330 T C -1.778 172.577 174.700 -0.574 0.000 1.092 330 T CA -0.827 60.935 62.100 -0.563 0.000 1.008 330 T CB 1.559 70.295 68.868 -0.221 0.000 1.102 330 T HN 0.483 nan 8.240 nan 0.000 0.469 331 V N 2.813 122.483 119.914 -0.406 0.000 2.577 331 V HA 0.472 4.592 4.120 -0.000 0.000 0.303 331 V C -0.287 175.838 176.094 0.051 0.000 1.042 331 V CA -0.962 61.266 62.300 -0.120 0.000 0.872 331 V CB 1.728 33.565 31.823 0.024 0.000 0.998 331 V HN 0.886 nan 8.190 nan 0.000 0.423 332 Q N 2.006 121.891 119.800 0.141 0.000 2.526 332 Q HA 0.250 4.590 4.340 -0.000 0.000 0.207 332 Q C 0.252 176.352 176.000 0.166 0.000 1.078 332 Q CA -0.199 55.679 55.803 0.125 0.000 1.041 332 Q CB 0.361 29.161 28.738 0.103 0.000 1.228 332 Q HN 0.806 nan 8.270 nan 0.000 0.603 333 N N 0.314 119.040 118.700 0.043 0.000 2.415 333 N HA -0.097 4.643 4.740 -0.000 0.000 0.248 333 N C 0.823 176.128 175.510 -0.341 0.000 1.271 333 N CA 0.396 53.424 53.050 -0.036 0.000 0.913 333 N CB 0.577 39.045 38.487 -0.033 0.000 1.129 333 N HN 0.587 nan 8.380 nan 0.000 0.444 334 E N 1.737 121.612 120.200 -0.542 0.000 2.187 334 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 334 E C 1.270 177.597 176.600 -0.454 0.000 1.004 334 E CA 1.482 57.277 56.400 -1.008 0.000 0.813 334 E CB -0.171 29.333 29.700 -0.327 0.000 0.736 334 E HN 0.691 nan 8.360 nan 0.000 0.468 335 A N 1.034 123.710 122.820 -0.240 0.000 1.968 335 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 335 A C 1.665 179.147 177.584 -0.170 0.000 1.169 335 A CA 1.078 53.022 52.037 -0.156 0.000 0.638 335 A CB -0.228 18.716 19.000 -0.094 0.000 0.812 335 A HN 0.261 nan 8.150 nan 0.000 0.446 336 N N 0.111 118.716 118.700 -0.159 0.000 2.421 336 N HA 0.028 4.768 4.740 -0.000 0.000 0.201 336 N C -0.435 174.987 175.510 -0.147 0.000 1.198 336 N CA 0.543 53.527 53.050 -0.110 0.000 0.838 336 N CB 0.047 38.521 38.487 -0.020 0.000 1.011 336 N HN 0.492 nan 8.380 nan 0.000 0.463 337 K N -0.678 119.594 120.400 -0.213 0.000 3.209 337 K HA -0.246 4.074 4.320 -0.000 0.000 0.289 337 K C -0.763 176.025 176.600 0.312 0.000 1.191 337 K CA 0.443 56.691 56.287 -0.065 0.000 0.851 337 K CB -2.067 30.136 32.500 -0.495 0.000 1.242 337 K HN 0.206 nan 8.250 nan 0.000 0.480 338 Y N -1.815 118.652 120.300 0.279 0.000 4.177 338 Y HA -0.321 4.229 4.550 -0.000 0.000 0.227 338 Y C 0.861 177.040 175.900 0.465 0.000 1.154 338 Y CA 1.341 59.654 58.100 0.356 0.000 1.887 338 Y CB -2.382 36.321 38.460 0.405 0.000 1.594 338 Y HN 0.545 nan 8.280 nan 0.000 0.668 339 Q N 1.161 121.263 119.800 0.504 0.000 2.485 339 Q HA 0.013 4.353 4.340 -0.000 0.000 0.348 339 Q C 0.201 176.281 176.000 0.134 0.000 1.097 339 Q CA 0.414 56.483 55.803 0.444 0.000 1.079 339 Q CB 0.289 29.264 28.738 0.395 0.000 1.108 339 Q HN 0.565 nan 8.270 nan 0.000 0.400 340 I N 2.765 123.235 120.570 -0.167 0.000 2.525 340 I HA 0.406 4.576 4.170 -0.000 0.000 0.301 340 I C -1.020 174.896 176.117 -0.334 0.000 0.992 340 I CA -0.195 60.784 61.300 -0.535 0.000 1.162 340 I CB 1.921 38.938 38.000 -1.639 0.000 1.332 340 I HN 0.648 nan 8.210 nan 0.000 0.458 341 S N 6.207 121.751 115.700 -0.260 0.000 2.547 341 S HA 0.740 5.210 4.470 -0.000 0.000 0.281 341 S C -1.231 173.351 174.600 -0.030 0.000 1.118 341 S CA -0.506 57.619 58.200 -0.125 0.000 0.947 341 S CB 1.500 64.654 63.200 -0.076 0.000 1.053 341 S HN 0.564 nan 8.310 nan 0.000 0.482 342 V N 2.615 122.533 119.914 0.007 0.000 2.668 342 V HA 0.852 4.972 4.120 -0.000 0.000 0.304 342 V C -1.104 175.124 176.094 0.222 0.000 1.071 342 V CA -1.016 61.346 62.300 0.104 0.000 0.894 342 V CB 1.311 33.006 31.823 -0.213 0.000 1.008 342 V HN 0.941 nan 8.190 nan 0.000 0.425 343 N N 1.867 120.744 118.700 0.296 0.000 2.405 343 N HA 0.629 5.369 4.740 -0.000 0.000 0.285 343 N C -0.897 174.784 175.510 0.285 0.000 1.262 343 N CA -0.916 52.285 53.050 0.252 0.000 0.773 343 N CB 1.467 40.039 38.487 0.142 0.000 1.490 343 N HN 0.784 nan 8.380 nan 0.000 0.486 344 K N -0.695 119.819 120.400 0.189 0.000 4.361 344 K HA -0.257 4.063 4.320 -0.000 0.000 0.294 344 K C -1.399 175.230 176.600 0.048 0.000 0.970 344 K CA 0.213 56.567 56.287 0.112 0.000 0.913 344 K CB -1.439 31.110 32.500 0.082 0.000 1.583 344 K HN 0.618 nan 8.250 nan 0.000 0.438 345 Y N 1.943 122.175 120.300 -0.113 0.000 2.336 345 Y HA 0.382 4.932 4.550 -0.000 0.000 0.331 345 Y C 0.179 175.950 175.900 -0.215 0.000 1.211 345 Y CA -0.356 57.516 58.100 -0.380 0.000 1.346 345 Y CB 0.913 39.198 38.460 -0.292 0.000 1.271 345 Y HN 0.408 nan 8.280 nan 0.000 0.538 346 R N 3.611 123.309 120.500 -1.336 0.000 2.536 346 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 346 R C -1.160 174.514 176.300 -1.045 0.000 1.113 346 R CA 0.153 55.679 56.100 -0.957 0.000 0.948 346 R CB 1.160 31.194 30.300 -0.443 0.000 1.237 346 R HN 1.130 nan 8.270 nan 0.000 0.441 347 G N 0.434 108.780 108.800 -0.757 0.000 2.368 347 G HA2 0.092 4.052 3.960 -0.000 0.000 0.269 347 G HA3 0.092 4.052 3.960 -0.000 0.000 0.269 347 G C -0.200 174.608 174.900 -0.154 0.000 1.291 347 G CA 0.028 44.894 45.100 -0.391 0.000 0.903 347 G HN 0.576 nan 8.290 nan 0.000 0.483 348 T N -2.274 112.214 114.554 -0.111 0.000 2.992 348 T HA 0.518 4.868 4.350 -0.000 0.000 0.255 348 T C 2.232 176.836 174.700 -0.159 0.000 0.938 348 T CA 1.447 63.479 62.100 -0.113 0.000 0.895 348 T CB 0.527 69.270 68.868 -0.207 0.000 1.221 348 T HN 1.582 nan 8.240 nan 0.000 0.512 349 A N 1.813 124.502 122.820 -0.219 0.000 1.969 349 A HA 0.552 4.872 4.320 -0.000 0.000 0.218 349 A C 1.532 179.229 177.584 0.190 0.000 1.169 349 A CA 1.026 52.890 52.037 -0.288 0.000 0.635 349 A CB -1.023 17.609 19.000 -0.613 0.000 0.810 349 A HN 1.593 nan 8.150 nan 0.000 0.445 350 G N -1.289 107.691 108.800 0.301 0.000 2.742 350 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 350 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 350 G C -0.493 174.416 174.900 0.015 0.000 1.220 350 G CA -0.181 45.047 45.100 0.212 0.000 0.783 350 G HN 0.599 nan 8.290 nan 0.000 0.646 351 N N 1.178 119.499 118.700 -0.632 0.000 2.671 351 N HA 0.415 5.155 4.740 -0.000 0.000 0.274 351 N C 1.591 176.979 175.510 -0.203 0.000 1.188 351 N CA 0.489 53.029 53.050 -0.850 0.000 1.065 351 N CB 0.185 38.015 38.487 -1.095 0.000 1.415 351 N HN 0.881 nan 8.380 nan 0.000 0.511 352 A N 3.895 126.674 122.820 -0.068 0.000 1.897 352 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 352 A C 1.997 179.497 177.584 -0.141 0.000 1.181 352 A CA 0.688 52.537 52.037 -0.314 0.000 0.620 352 A CB -0.283 18.038 19.000 -1.132 0.000 0.821 352 A HN 0.645 nan 8.150 nan 0.000 0.443 353 L N -1.379 119.829 121.223 -0.026 0.000 1.989 353 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 353 L C 2.773 179.704 176.870 0.101 0.000 1.071 353 L CA 1.804 56.676 54.840 0.053 0.000 0.749 353 L CB -0.588 41.432 42.059 -0.066 0.000 0.890 353 L HN 0.389 nan 8.230 nan 0.000 0.431 354 M N -1.532 118.148 119.600 0.134 0.000 2.447 354 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 354 M C 0.470 176.794 176.300 0.041 0.000 1.095 354 M CA 1.087 56.450 55.300 0.105 0.000 1.125 354 M CB 0.251 32.962 32.600 0.185 0.000 1.389 354 M HN 0.141 nan 8.290 nan 0.000 0.459 355 D N -0.122 120.280 120.400 0.004 0.000 2.594 355 D HA 0.258 4.897 4.640 -0.000 0.000 0.256 355 D C 0.552 176.831 176.300 -0.035 0.000 1.393 355 D CA 0.382 54.372 54.000 -0.018 0.000 0.797 355 D CB 1.065 41.850 40.800 -0.024 0.000 1.110 355 D HN 0.359 nan 8.370 nan 0.000 0.495 356 G N 1.660 110.440 108.800 -0.033 0.000 2.645 356 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.239 356 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.239 356 G C 0.070 174.921 174.900 -0.081 0.000 1.331 356 G CA -0.321 44.747 45.100 -0.053 0.000 0.890 356 G HN 0.429 nan 8.290 nan 0.000 0.572 357 A N -0.079 122.686 122.820 -0.092 0.000 2.376 357 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 357 A C 1.633 179.180 177.584 -0.061 0.000 1.271 357 A CA 1.173 53.154 52.037 -0.093 0.000 0.926 357 A CB 0.159 19.088 19.000 -0.118 0.000 1.141 357 A HN 2.321 nan 8.150 nan 0.000 0.539 358 S N 2.083 117.759 115.700 -0.041 0.000 2.520 358 S HA -0.201 4.269 4.470 -0.000 0.000 0.249 358 S C 1.210 175.799 174.600 -0.017 0.000 0.983 358 S CA 1.396 59.585 58.200 -0.019 0.000 0.958 358 S CB -0.200 63.003 63.200 0.004 0.000 0.750 358 S HN 0.856 nan 8.310 nan 0.000 0.527 359 Q N 0.332 120.115 119.800 -0.029 0.000 2.219 359 Q HA 0.386 4.726 4.340 -0.000 0.000 0.209 359 Q C 0.100 176.079 176.000 -0.036 0.000 0.854 359 Q CA -0.118 55.669 55.803 -0.027 0.000 0.960 359 Q CB -0.085 28.636 28.738 -0.029 0.000 1.116 359 Q HN 0.516 nan 8.270 nan 0.000 0.500 360 L N 1.683 122.880 121.223 -0.044 0.000 2.334 360 L HA 0.502 4.842 4.340 -0.000 0.000 0.276 360 L C -0.242 176.606 176.870 -0.037 0.000 1.014 360 L CA -0.984 53.828 54.840 -0.047 0.000 0.815 360 L CB 1.674 43.693 42.059 -0.067 0.000 1.268 360 L HN 0.014 nan 8.230 nan 0.000 0.428 361 M N 1.988 121.569 119.600 -0.032 0.000 2.108 361 M HA 0.294 4.774 4.480 -0.000 0.000 0.354 361 M C 1.012 177.297 176.300 -0.026 0.000 1.229 361 M CA -0.085 55.200 55.300 -0.025 0.000 1.081 361 M CB 0.149 32.737 32.600 -0.019 0.000 1.606 361 M HN 0.885 nan 8.290 nan 0.000 0.467 362 G N 3.622 112.408 108.800 -0.023 0.000 2.692 362 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.339 362 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.339 362 G C 0.997 175.881 174.900 -0.027 0.000 1.226 362 G CA 1.153 46.240 45.100 -0.021 0.000 0.979 362 G HN 0.714 nan 8.290 nan 0.000 0.549 363 E N 0.251 120.437 120.200 -0.024 0.000 2.086 363 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 363 E C 2.529 179.105 176.600 -0.040 0.000 1.012 363 E CA 1.822 58.207 56.400 -0.026 0.000 0.812 363 E CB -0.183 29.507 29.700 -0.017 0.000 0.743 363 E HN 0.492 nan 8.360 nan 0.000 0.453 364 N N 0.115 118.789 118.700 -0.044 0.000 2.043 364 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 364 N C 1.890 177.355 175.510 -0.076 0.000 1.037 364 N CA 1.302 54.315 53.050 -0.062 0.000 0.851 364 N CB -0.410 38.043 38.487 -0.056 0.000 1.027 364 N HN 0.182 nan 8.380 nan 0.000 0.422 365 R N 0.833 121.295 120.500 -0.063 0.000 2.081 365 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 365 R C 1.973 178.231 176.300 -0.071 0.000 1.131 365 R CA 2.005 58.064 56.100 -0.068 0.000 0.960 365 R CB -0.359 29.910 30.300 -0.052 0.000 0.856 365 R HN 0.345 nan 8.270 nan 0.000 0.436 366 T N 0.063 114.582 114.554 -0.059 0.000 2.915 366 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 366 T C 1.962 176.616 174.700 -0.077 0.000 1.071 366 T CA 1.435 63.500 62.100 -0.058 0.000 1.132 366 T CB -0.308 68.535 68.868 -0.042 0.000 0.878 366 T HN 0.468 nan 8.240 nan 0.000 0.479 367 M N 2.117 121.665 119.600 -0.087 0.000 2.319 367 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 367 M C 2.279 178.489 176.300 -0.149 0.000 1.068 367 M CA 1.822 57.059 55.300 -0.105 0.000 1.118 367 M CB -1.339 31.198 32.600 -0.106 0.000 1.395 367 M HN 0.279 nan 8.290 nan 0.000 0.435 368 T N -0.515 113.947 114.554 -0.154 0.000 3.160 368 T HA 0.264 4.614 4.350 -0.000 0.000 0.257 368 T C 0.740 175.327 174.700 -0.189 0.000 1.147 368 T CA -0.223 61.770 62.100 -0.179 0.000 1.064 368 T CB -0.682 68.091 68.868 -0.160 0.000 0.949 368 T HN 0.375 nan 8.240 nan 0.000 0.526 369 I N 1.727 122.198 120.570 -0.165 0.000 2.634 369 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 369 I C 1.487 177.448 176.117 -0.259 0.000 1.124 369 I CA -0.303 60.928 61.300 -0.115 0.000 1.417 369 I CB 0.712 38.670 38.000 -0.069 0.000 1.396 369 I HN 0.314 nan 8.210 nan 0.000 0.571 370 H N 2.865 121.921 119.070 -0.023 0.000 2.604 370 H HA 0.083 4.639 4.556 -0.000 0.000 0.273 370 H C 0.440 175.708 175.328 -0.100 0.000 0.971 370 H CA -0.046 55.986 56.048 -0.026 0.000 1.249 370 H CB 0.319 30.091 29.762 0.017 0.000 1.449 370 H HN 0.518 nan 8.280 nan 0.000 0.512 371 N N 0.558 119.251 118.700 -0.013 0.000 2.412 371 N HA 0.022 4.761 4.740 -0.000 0.000 0.258 371 N C 1.057 176.512 175.510 -0.093 0.000 1.236 371 N CA 1.463 54.471 53.050 -0.071 0.000 0.882 371 N CB 0.302 38.773 38.487 -0.027 0.000 1.066 371 N HN 0.561 nan 8.380 nan 0.000 0.465 372 G N 2.056 110.783 108.800 -0.121 0.000 2.143 372 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 372 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 372 G C -0.047 174.754 174.900 -0.165 0.000 0.981 372 G CA 0.012 45.044 45.100 -0.115 0.000 0.665 372 G HN 0.472 nan 8.290 nan 0.000 0.528 373 M N -0.386 119.137 119.600 -0.128 0.000 2.444 373 M HA 0.718 5.197 4.480 -0.000 0.000 0.319 373 M C 0.536 176.953 176.300 0.196 0.000 1.183 373 M CA -1.268 53.980 55.300 -0.087 0.000 1.032 373 M CB 0.554 33.155 32.600 0.001 0.000 1.569 373 M HN -0.028 nan 8.290 nan 0.000 0.468 374 F N 0.498 120.622 119.950 0.290 0.000 2.368 374 F HA 0.412 4.939 4.527 -0.000 0.000 0.315 374 F C 0.102 176.203 175.800 0.502 0.000 1.145 374 F CA -0.899 57.352 58.000 0.420 0.000 1.095 374 F CB 0.178 39.368 39.000 0.317 0.000 1.286 374 F HN 0.280 nan 8.300 nan 0.000 0.530 375 F N 0.948 121.252 119.950 0.591 0.000 2.394 375 F HA 0.568 5.095 4.527 -0.000 0.000 0.340 375 F C -0.220 175.793 175.800 0.354 0.000 1.105 375 F CA -0.718 57.326 58.000 0.073 0.000 1.124 375 F CB 0.693 39.601 39.000 -0.153 0.000 1.145 375 F HN 0.364 nan 8.300 nan 0.000 0.505 376 S N 2.358 118.380 115.700 0.537 0.000 2.595 376 S HA 0.828 5.298 4.470 -0.000 0.000 0.281 376 S C -0.545 174.373 174.600 0.530 0.000 1.117 376 S CA -0.769 57.804 58.200 0.622 0.000 0.873 376 S CB 1.831 65.295 63.200 0.441 0.000 1.108 376 S HN 0.774 nan 8.310 nan 0.000 0.477 377 T N -1.420 113.438 114.554 0.508 0.000 2.742 377 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 377 T C 0.407 175.294 174.700 0.311 0.000 1.025 377 T CA -0.766 61.551 62.100 0.362 0.000 1.020 377 T CB 0.230 69.301 68.868 0.339 0.000 1.317 377 T HN 0.730 nan 8.240 nan 0.000 0.538 378 Y N 0.457 120.904 120.300 0.244 0.000 2.616 378 Y HA 0.202 4.752 4.550 -0.000 0.000 0.296 378 Y C 0.984 176.971 175.900 0.145 0.000 1.154 378 Y CA 0.492 58.692 58.100 0.167 0.000 1.325 378 Y CB -0.715 37.825 38.460 0.134 0.000 1.007 378 Y HN 0.643 nan 8.280 nan 0.000 0.542 379 D N -0.132 120.401 120.400 0.221 0.000 2.501 379 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 379 D C 0.120 176.491 176.300 0.119 0.000 1.202 379 D CA -0.243 53.872 54.000 0.191 0.000 0.829 379 D CB 0.059 40.917 40.800 0.096 0.000 1.023 379 D HN 0.235 nan 8.370 nan 0.000 0.499 380 R N 1.180 121.771 120.500 0.152 0.000 2.797 380 R HA 0.122 4.462 4.340 -0.000 0.000 0.230 380 R C -1.423 174.951 176.300 0.123 0.000 1.591 380 R CA -0.439 55.687 56.100 0.043 0.000 1.501 380 R CB -0.514 29.752 30.300 -0.057 0.000 1.524 380 R HN -0.159 nan 8.270 nan 0.000 0.711 381 D N 0.851 121.322 120.400 0.118 0.000 2.451 381 D HA 0.007 4.647 4.640 -0.000 0.000 0.254 381 D C -0.368 176.032 176.300 0.166 0.000 1.204 381 D CA 0.731 54.825 54.000 0.157 0.000 0.896 381 D CB 0.734 41.603 40.800 0.115 0.000 1.136 381 D HN 0.422 nan 8.370 nan 0.000 0.499 382 N N 1.980 120.839 118.700 0.265 0.000 2.081 382 N HA 0.027 4.766 4.740 -0.000 0.000 0.230 382 N C -0.759 174.992 175.510 0.401 0.000 1.351 382 N CA -0.355 52.910 53.050 0.358 0.000 0.840 382 N CB 0.373 39.107 38.487 0.412 0.000 1.189 382 N HN 0.497 nan 8.380 nan 0.000 0.503 383 D N -0.919 119.677 120.400 0.328 0.000 2.312 383 D HA 0.187 4.827 4.640 -0.000 0.000 0.244 383 D C 1.293 177.733 176.300 0.233 0.000 1.328 383 D CA -0.064 54.118 54.000 0.304 0.000 0.965 383 D CB 0.227 41.217 40.800 0.316 0.000 1.140 383 D HN 0.018 nan 8.370 nan 0.000 0.523 384 G N -1.861 107.052 108.800 0.189 0.000 3.820 384 G HA2 0.119 4.079 3.960 -0.000 0.000 0.293 384 G HA3 0.119 4.079 3.960 -0.000 0.000 0.293 384 G C -0.924 174.113 174.900 0.228 0.000 1.152 384 G CA -0.682 44.498 45.100 0.135 0.000 0.921 384 G HN 0.422 nan 8.290 nan 0.000 0.544 385 W N 1.964 123.286 121.300 0.036 0.000 1.788 385 W HA 0.478 5.138 4.660 -0.000 0.000 0.318 385 W C -0.210 176.324 176.519 0.026 0.000 0.785 385 W CA -2.180 55.178 57.345 0.022 0.000 2.625 385 W CB -0.077 29.392 29.460 0.015 0.000 2.210 385 W HN -0.104 nan 8.180 nan 0.000 0.591 386 L N 4.354 125.667 121.223 0.150 0.000 2.628 386 L HA 0.087 4.427 4.340 -0.000 0.000 0.274 386 L C 0.555 177.371 176.870 -0.090 0.000 1.209 386 L CA 1.917 56.775 54.840 0.031 0.000 0.930 386 L CB -0.546 41.543 42.059 0.050 0.000 1.183 386 L HN 0.447 nan 8.230 nan 0.000 0.492 387 T N 0.188 114.648 114.554 -0.155 0.000 2.671 387 T HA 0.382 4.732 4.350 -0.000 0.000 0.300 387 T C 0.786 175.395 174.700 -0.152 0.000 1.238 387 T CA -0.045 61.924 62.100 -0.217 0.000 1.020 387 T CB 1.158 69.757 68.868 -0.448 0.000 1.503 387 T HN 0.471 nan 8.240 nan 0.000 0.497 388 S N -0.544 115.067 115.700 -0.149 0.000 2.398 388 S HA 0.142 4.612 4.470 -0.000 0.000 0.220 388 S C 0.603 175.138 174.600 -0.108 0.000 1.046 388 S CA 0.460 58.599 58.200 -0.101 0.000 0.953 388 S CB -0.667 62.485 63.200 -0.080 0.000 0.856 388 S HN 0.811 nan 8.310 nan 0.000 0.506 389 D N 4.192 124.506 120.400 -0.143 0.000 2.382 389 D HA 0.199 4.839 4.640 -0.000 0.000 0.259 389 D C -1.425 174.793 176.300 -0.136 0.000 1.224 389 D CA -1.929 51.994 54.000 -0.128 0.000 0.894 389 D CB 1.448 42.164 40.800 -0.140 0.000 1.127 389 D HN 0.141 nan 8.370 nan 0.000 0.487 390 P HA -0.056 nan 4.420 nan 0.000 0.233 390 P C 1.342 178.612 177.300 -0.050 0.000 1.167 390 P CA 0.217 63.286 63.100 -0.053 0.000 0.770 390 P CB 0.556 32.243 31.700 -0.021 0.000 0.837 391 R N 1.100 121.562 120.500 -0.063 0.000 2.070 391 R HA -0.007 4.333 4.340 -0.000 0.000 0.233 391 R C 0.806 177.061 176.300 -0.074 0.000 1.137 391 R CA 1.041 57.111 56.100 -0.050 0.000 0.945 391 R CB -0.228 30.054 30.300 -0.031 0.000 0.845 391 R HN 0.174 nan 8.270 nan 0.000 0.430 392 K N 2.156 122.467 120.400 -0.149 0.000 2.228 392 K HA 0.061 4.381 4.320 -0.000 0.000 0.284 392 K C -0.449 176.037 176.600 -0.190 0.000 1.088 392 K CA 0.406 56.542 56.287 -0.251 0.000 0.941 392 K CB 0.694 32.762 32.500 -0.720 0.000 1.158 392 K HN 0.190 nan 8.250 nan 0.000 0.438 393 Q N 1.047 120.940 119.800 0.155 0.000 2.345 393 Q HA 0.165 4.505 4.340 -0.000 0.000 0.275 393 Q C 0.175 176.333 176.000 0.263 0.000 1.063 393 Q CA -0.717 55.230 55.803 0.239 0.000 0.819 393 Q CB 1.929 30.735 28.738 0.113 0.000 1.356 393 Q HN 0.614 nan 8.270 nan 0.000 0.418 394 c N 0.290 118.997 118.600 0.179 0.000 2.435 394 c HA -0.084 4.486 4.570 -0.000 0.000 0.279 394 c C 2.545 176.312 174.090 -0.539 0.000 1.321 394 c CA 0.895 57.073 56.329 -0.252 0.000 1.752 394 c CB -0.286 41.971 42.510 -0.422 0.000 1.959 394 c HN 0.837 nan 8.230 nan 0.000 0.500 395 S N 0.345 115.887 115.700 -0.265 0.000 2.368 395 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 395 S C 2.054 176.691 174.600 0.062 0.000 1.029 395 S CA 1.125 59.295 58.200 -0.050 0.000 0.988 395 S CB -0.101 63.245 63.200 0.242 0.000 0.838 395 S HN 0.559 nan 8.310 nan 0.000 0.462 396 K N 1.468 121.897 120.400 0.049 0.000 1.987 396 K HA -0.059 4.261 4.320 -0.000 0.000 0.216 396 K C 0.967 177.506 176.600 -0.101 0.000 1.051 396 K CA 1.267 57.537 56.287 -0.028 0.000 0.942 396 K CB -0.678 31.732 32.500 -0.150 0.000 0.722 396 K HN 0.538 nan 8.250 nan 0.000 0.444 397 E N 0.563 120.662 120.200 -0.169 0.000 2.622 397 E HA 0.022 4.372 4.350 -0.000 0.000 0.255 397 E C -0.114 176.499 176.600 0.022 0.000 1.313 397 E CA -0.253 56.124 56.400 -0.038 0.000 1.011 397 E CB 0.239 29.938 29.700 -0.002 0.000 1.173 397 E HN 0.082 nan 8.360 nan 0.000 0.601 398 D N -0.574 119.887 120.400 0.102 0.000 3.061 398 D HA -0.198 4.441 4.640 -0.000 0.000 0.220 398 D C 0.322 176.679 176.300 0.095 0.000 1.184 398 D CA 1.456 55.498 54.000 0.072 0.000 0.922 398 D CB -1.545 39.240 40.800 -0.025 0.000 1.119 398 D HN 0.730 nan 8.370 nan 0.000 0.400 399 G N -0.464 108.422 108.800 0.143 0.000 3.674 399 G HA2 0.322 4.282 3.960 -0.000 0.000 0.325 399 G HA3 0.322 4.282 3.960 -0.000 0.000 0.325 399 G C 0.725 175.782 174.900 0.262 0.000 0.648 399 G CA 0.693 45.914 45.100 0.201 0.000 1.284 399 G HN 1.399 nan 8.290 nan 0.000 0.529 400 G N 0.001 108.996 108.800 0.326 0.000 2.733 400 G HA2 0.469 4.429 3.960 -0.000 0.000 0.686 400 G HA3 0.469 4.429 3.960 -0.000 0.000 0.686 400 G C 0.606 175.703 174.900 0.329 0.000 1.373 400 G CA 0.310 45.642 45.100 0.388 0.000 0.838 400 G HN 2.451 nan 8.290 nan 0.000 0.588 401 G N -0.229 108.590 108.800 0.033 0.000 2.390 401 G HA2 0.609 4.569 3.960 -0.000 0.000 0.270 401 G HA3 0.609 4.569 3.960 -0.000 0.000 0.270 401 G C -0.071 174.210 174.900 -1.031 0.000 1.211 401 G CA 0.439 45.221 45.100 -0.529 0.000 0.842 401 G HN 1.455 nan 8.290 nan 0.000 0.519 402 W N 2.605 122.902 121.300 -1.670 0.000 2.881 402 W HA 0.280 4.939 4.660 -0.000 0.000 0.380 402 W C -1.345 174.227 176.519 -1.579 0.000 1.170 402 W CA -1.183 55.011 57.345 -1.918 0.000 1.171 402 W CB 0.923 29.516 29.460 -1.445 0.000 1.464 402 W HN 0.429 nan 8.180 nan 0.000 0.574 403 W N 4.352 124.755 121.300 -1.496 0.000 1.664 403 W HA 0.182 4.842 4.660 -0.000 0.000 0.428 403 W C -0.549 175.773 176.519 -0.328 0.000 0.726 403 W CA -0.428 56.468 57.345 -0.747 0.000 1.774 403 W CB -1.162 27.884 29.460 -0.689 0.000 1.801 403 W HN 0.076 nan 8.180 nan 0.000 0.243 404 Y N 1.470 121.843 120.300 0.121 0.000 2.279 404 Y HA 0.048 4.598 4.550 -0.000 0.000 0.350 404 Y C 1.251 177.166 175.900 0.025 0.000 1.288 404 Y CA 0.606 58.809 58.100 0.172 0.000 1.547 404 Y CB 0.421 38.981 38.460 0.167 0.000 1.381 404 Y HN 0.172 nan 8.280 nan 0.000 0.630 405 N N 0.620 119.420 118.700 0.167 0.000 4.190 405 N HA 0.001 4.740 4.740 -0.000 0.000 0.184 405 N C -0.816 174.663 175.510 -0.052 0.000 1.230 405 N CA -0.629 52.426 53.050 0.009 0.000 0.927 405 N CB 0.311 38.719 38.487 -0.133 0.000 1.653 405 N HN 0.623 nan 8.380 nan 0.000 0.832 406 R N 2.866 123.333 120.500 -0.056 0.000 3.460 406 R HA -0.297 4.043 4.340 -0.000 0.000 0.254 406 R C 0.389 176.497 176.300 -0.320 0.000 1.028 406 R CA 1.727 57.658 56.100 -0.282 0.000 0.688 406 R CB -2.253 27.929 30.300 -0.197 0.000 1.062 406 R HN 0.873 nan 8.270 nan 0.000 0.463 407 c N -4.758 113.739 118.600 -0.172 0.000 5.882 407 c HA -0.252 4.318 4.570 -0.000 0.000 0.328 407 c C 0.281 174.558 174.090 0.312 0.000 2.432 407 c CA 0.856 57.202 56.329 0.029 0.000 2.196 407 c CB -1.387 41.045 42.510 -0.130 0.000 3.236 407 c HN 1.038 nan 8.230 nan 0.000 0.262 408 H N -0.125 119.017 119.070 0.119 0.000 2.950 408 H HA 0.596 5.152 4.556 -0.000 0.000 0.307 408 H C -0.284 175.171 175.328 0.212 0.000 1.403 408 H CA 0.113 56.360 56.048 0.331 0.000 1.145 408 H CB 1.082 31.156 29.762 0.519 0.000 1.844 408 H HN 1.320 nan 8.280 nan 0.000 0.515 409 A N 0.439 123.420 122.820 0.267 0.000 2.226 409 A HA 0.674 4.994 4.320 -0.000 0.000 0.207 409 A C 0.435 177.929 177.584 -0.149 0.000 1.293 409 A CA 0.603 52.577 52.037 -0.106 0.000 0.968 409 A CB 0.301 19.263 19.000 -0.064 0.000 1.044 409 A HN 1.085 nan 8.150 nan 0.000 0.493 410 A N 0.263 123.032 122.820 -0.085 0.000 2.375 410 A HA 0.626 4.946 4.320 -0.000 0.000 0.295 410 A C -0.967 176.384 177.584 -0.389 0.000 1.066 410 A CA -0.477 51.297 52.037 -0.438 0.000 0.722 410 A CB 0.588 18.883 19.000 -1.174 0.000 1.206 410 A HN 0.033 nan 8.150 nan 0.000 0.435 411 N N 2.741 121.200 118.700 -0.402 0.000 2.806 411 N HA 0.367 5.107 4.740 -0.000 0.000 0.315 411 N C -3.028 172.091 175.510 -0.653 0.000 1.738 411 N CA -1.835 50.751 53.050 -0.773 0.000 0.993 411 N CB 0.743 38.728 38.487 -0.837 0.000 1.324 411 N HN 0.299 nan 8.380 nan 0.000 0.493 412 P HA 0.309 nan 4.420 nan 0.000 0.272 412 P C -0.045 176.933 177.300 -0.535 0.000 1.230 412 P CA 0.063 62.863 63.100 -0.501 0.000 0.788 412 P CB 0.597 32.045 31.700 -0.420 0.000 0.949 413 N N -2.170 116.375 118.700 -0.259 0.000 2.984 413 N HA -0.130 4.609 4.740 -0.000 0.000 0.227 413 N C 0.862 176.375 175.510 0.005 0.000 0.903 413 N CA 1.657 54.694 53.050 -0.022 0.000 0.995 413 N CB -2.113 36.443 38.487 0.115 0.000 1.065 413 N HN 0.600 nan 8.380 nan 0.000 0.585 414 G N -0.065 108.663 108.800 -0.121 0.000 2.467 414 G HA2 0.291 4.251 3.960 -0.000 0.000 0.243 414 G HA3 0.291 4.251 3.960 -0.000 0.000 0.243 414 G C -0.042 174.878 174.900 0.032 0.000 1.521 414 G CA -0.208 44.872 45.100 -0.033 0.000 1.055 414 G HN 0.141 nan 8.290 nan 0.000 0.553 415 R N -0.762 119.762 120.500 0.041 0.000 2.338 415 R HA 0.156 4.496 4.340 -0.000 0.000 0.317 415 R C -1.356 174.912 176.300 -0.053 0.000 0.968 415 R CA -0.609 55.483 56.100 -0.014 0.000 0.849 415 R CB 1.559 31.799 30.300 -0.099 0.000 1.128 415 R HN 0.502 nan 8.270 nan 0.000 0.448 416 Y N 3.663 123.881 120.300 -0.136 0.000 2.730 416 Y HA -0.007 4.542 4.550 -0.000 0.000 0.357 416 Y C -0.730 175.104 175.900 -0.111 0.000 1.167 416 Y CA 0.201 58.259 58.100 -0.070 0.000 1.579 416 Y CB -0.123 38.325 38.460 -0.020 0.000 1.262 416 Y HN 0.391 nan 8.280 nan 0.000 0.510 417 Y N 4.878 124.925 120.300 -0.421 0.000 2.327 417 Y HA 0.063 4.612 4.550 -0.000 0.000 0.336 417 Y C 0.188 175.835 175.900 -0.421 0.000 1.035 417 Y CA -0.736 57.157 58.100 -0.344 0.000 1.165 417 Y CB 0.439 38.610 38.460 -0.482 0.000 1.181 417 Y HN 0.585 nan 8.280 nan 0.000 0.494 418 W N 4.116 125.300 121.300 -0.193 0.000 2.253 418 W HA 0.333 4.992 4.660 -0.000 0.000 0.322 418 W C 0.752 176.803 176.519 -0.781 0.000 1.342 418 W CA 1.150 58.283 57.345 -0.352 0.000 1.218 418 W CB 0.877 30.246 29.460 -0.152 0.000 1.205 418 W HN 0.847 nan 8.180 nan 0.000 0.551 419 G N 2.962 110.317 108.800 -2.408 0.000 2.175 419 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.244 419 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.244 419 G C 0.899 174.773 174.900 -1.709 0.000 0.982 419 G CA 0.630 44.588 45.100 -1.904 0.000 0.641 419 G HN 1.781 nan 8.290 nan 0.000 0.527 420 G N -0.486 107.367 108.800 -1.577 0.000 5.347 420 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.299 420 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.299 420 G C 0.369 174.811 174.900 -0.763 0.000 1.492 420 G CA 0.864 45.303 45.100 -1.102 0.000 0.991 420 G HN 1.260 nan 8.290 nan 0.000 0.749 421 Q N 1.785 121.268 119.800 -0.528 0.000 2.337 421 Q HA 0.511 4.850 4.340 -0.000 0.000 0.270 421 Q C 0.015 176.000 176.000 -0.025 0.000 1.002 421 Q CA 0.703 56.404 55.803 -0.171 0.000 0.888 421 Q CB 0.928 29.620 28.738 -0.077 0.000 1.222 421 Q HN 0.822 nan 8.270 nan 0.000 0.400 422 Y N -1.474 118.718 120.300 -0.179 0.000 2.876 422 Y HA 0.784 5.334 4.550 -0.000 0.000 0.317 422 Y C -0.375 175.457 175.900 -0.113 0.000 1.369 422 Y CA -1.133 56.839 58.100 -0.215 0.000 1.101 422 Y CB 0.749 38.841 38.460 -0.613 0.000 1.346 422 Y HN 0.523 nan 8.280 nan 0.000 0.505 423 T N -3.053 111.395 114.554 -0.175 0.000 2.816 423 T HA 0.202 4.552 4.350 -0.000 0.000 0.299 423 T C 0.184 174.594 174.700 -0.483 0.000 1.230 423 T CA -0.454 61.365 62.100 -0.468 0.000 1.007 423 T CB 0.962 69.612 68.868 -0.364 0.000 1.289 423 T HN 1.260 nan 8.240 nan 0.000 0.508 424 W N 1.907 122.679 121.300 -0.881 0.000 2.342 424 W HA -0.105 4.555 4.660 -0.000 0.000 0.297 424 W C 0.441 176.857 176.519 -0.171 0.000 1.213 424 W CA 2.136 59.151 57.345 -0.549 0.000 1.251 424 W CB -1.245 27.885 29.460 -0.551 0.000 1.136 424 W HN 0.766 nan 8.180 nan 0.000 0.526 425 D N 0.207 119.830 120.400 -1.296 0.000 2.349 425 D HA -0.077 4.563 4.640 -0.000 0.000 0.224 425 D C 1.967 177.997 176.300 -0.449 0.000 1.029 425 D CA 0.688 54.019 54.000 -1.115 0.000 0.879 425 D CB -0.894 39.128 40.800 -1.297 0.000 0.906 425 D HN 0.250 nan 8.370 nan 0.000 0.528 426 M N 0.293 119.751 119.600 -0.237 0.000 2.394 426 M HA 0.192 4.672 4.480 -0.000 0.000 0.266 426 M C 0.932 177.320 176.300 0.147 0.000 1.098 426 M CA 0.174 55.474 55.300 -0.000 0.000 1.149 426 M CB 0.302 32.980 32.600 0.130 0.000 1.369 426 M HN -0.025 nan 8.290 nan 0.000 0.450 427 A N 0.830 123.775 122.820 0.209 0.000 2.440 427 A HA 0.069 4.389 4.320 -0.000 0.000 0.251 427 A C 1.114 178.783 177.584 0.142 0.000 1.089 427 A CA -0.117 52.106 52.037 0.310 0.000 0.779 427 A CB 0.317 19.581 19.000 0.440 0.000 1.022 427 A HN 0.368 nan 8.150 nan 0.000 0.492 428 K N 0.608 121.059 120.400 0.085 0.000 2.074 428 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 428 K C 0.377 176.838 176.600 -0.232 0.000 1.048 428 K CA 1.745 57.965 56.287 -0.113 0.000 0.926 428 K CB -0.144 32.246 32.500 -0.184 0.000 0.713 428 K HN 0.875 nan 8.250 nan 0.000 0.444 429 H N -1.383 117.775 119.070 0.146 0.000 2.488 429 H HA 0.154 4.710 4.556 -0.000 0.000 0.294 429 H C 0.837 176.287 175.328 0.204 0.000 1.088 429 H CA 0.498 56.638 56.048 0.153 0.000 1.086 429 H CB 0.816 30.665 29.762 0.145 0.000 1.569 429 H HN 0.553 nan 8.280 nan 0.000 0.548 430 G N 1.976 110.945 108.800 0.282 0.000 2.216 430 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.269 430 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.269 430 G C 0.879 176.039 174.900 0.433 0.000 0.981 430 G CA 1.322 46.637 45.100 0.359 0.000 0.658 430 G HN 0.604 nan 8.290 nan 0.000 0.539 431 T N -1.764 113.039 114.554 0.416 0.000 2.944 431 T HA 0.512 4.862 4.350 -0.000 0.000 0.284 431 T C 0.261 175.255 174.700 0.489 0.000 1.010 431 T CA 0.185 62.530 62.100 0.408 0.000 1.025 431 T CB 1.747 70.769 68.868 0.258 0.000 1.079 431 T HN 0.324 nan 8.240 nan 0.000 0.516 432 D N 1.426 122.031 120.400 0.342 0.000 2.671 432 D HA 0.123 4.763 4.640 -0.000 0.000 0.228 432 D C -0.350 176.128 176.300 0.296 0.000 1.102 432 D CA -0.511 53.610 54.000 0.201 0.000 1.044 432 D CB -0.934 39.484 40.800 -0.637 0.000 1.113 432 D HN 0.668 nan 8.370 nan 0.000 0.480 433 D N -0.075 120.539 120.400 0.357 0.000 2.371 433 D HA 0.509 5.149 4.640 -0.000 0.000 0.242 433 D C 0.975 177.399 176.300 0.207 0.000 1.218 433 D CA -0.394 53.745 54.000 0.231 0.000 0.945 433 D CB 0.659 41.615 40.800 0.259 0.000 1.137 433 D HN 0.476 nan 8.370 nan 0.000 0.464 434 G N -1.656 107.200 108.800 0.095 0.000 2.453 434 G HA2 0.169 4.129 3.960 -0.000 0.000 0.665 434 G HA3 0.169 4.129 3.960 -0.000 0.000 0.665 434 G C -0.835 174.063 174.900 -0.004 0.000 1.411 434 G CA -0.705 44.418 45.100 0.040 0.000 0.889 434 G HN 0.666 nan 8.290 nan 0.000 0.651 435 V N 1.290 121.203 119.914 -0.002 0.000 2.415 435 V HA 0.331 4.451 4.120 -0.000 0.000 0.252 435 V C 1.282 177.436 176.094 0.100 0.000 1.043 435 V CA 0.638 62.941 62.300 0.005 0.000 1.149 435 V CB -0.530 31.308 31.823 0.026 0.000 1.143 435 V HN 1.650 nan 8.190 nan 0.000 0.478 436 V N 1.483 121.453 119.914 0.092 0.000 2.914 436 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 436 V C -0.871 175.391 176.094 0.279 0.000 1.084 436 V CA -0.875 61.551 62.300 0.210 0.000 0.963 436 V CB 2.691 34.629 31.823 0.192 0.000 1.025 436 V HN 0.775 nan 8.190 nan 0.000 0.432 437 W N 5.618 126.984 121.300 0.111 0.000 2.162 437 W HA 0.388 5.048 4.660 -0.000 0.000 0.292 437 W C 0.607 177.191 176.519 0.108 0.000 0.998 437 W CA -0.693 56.717 57.345 0.109 0.000 1.570 437 W CB 1.775 31.321 29.460 0.143 0.000 1.644 437 W HN 0.807 nan 8.180 nan 0.000 0.360 438 M N 1.021 120.636 119.600 0.026 0.000 2.153 438 M HA -0.365 4.115 4.480 -0.000 0.000 0.253 438 M C 1.639 177.970 176.300 0.052 0.000 1.081 438 M CA 1.985 57.277 55.300 -0.013 0.000 1.076 438 M CB -0.437 32.089 32.600 -0.123 0.000 1.350 438 M HN 0.243 nan 8.290 nan 0.000 0.401 439 N N -0.934 117.820 118.700 0.089 0.000 2.223 439 N HA -0.189 4.550 4.740 -0.000 0.000 0.185 439 N C 1.383 177.087 175.510 0.322 0.000 1.016 439 N CA 1.481 54.638 53.050 0.178 0.000 0.863 439 N CB -0.173 38.427 38.487 0.189 0.000 0.983 439 N HN 0.523 nan 8.380 nan 0.000 0.429 440 W N 1.659 123.077 121.300 0.197 0.000 2.633 440 W HA 0.163 4.823 4.660 -0.000 0.000 0.295 440 W C 1.070 177.580 176.519 -0.014 0.000 1.133 440 W CA 0.928 58.327 57.345 0.091 0.000 1.490 440 W CB 0.110 29.621 29.460 0.084 0.000 1.127 440 W HN -0.252 nan 8.180 nan 0.000 0.538 441 K N 0.450 120.803 120.400 -0.080 0.000 2.478 441 K HA 0.392 4.711 4.320 -0.000 0.000 0.205 441 K C 0.555 177.066 176.600 -0.149 0.000 1.033 441 K CA 0.608 56.659 56.287 -0.393 0.000 1.091 441 K CB 0.491 32.459 32.500 -0.887 0.000 0.844 441 K HN 0.223 nan 8.250 nan 0.000 0.507 442 G N 1.240 110.011 108.800 -0.047 0.000 2.796 442 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.226 442 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.226 442 G C 0.706 175.532 174.900 -0.123 0.000 1.381 442 G CA -0.030 45.024 45.100 -0.077 0.000 0.867 442 G HN 0.077 nan 8.290 nan 0.000 0.552 443 S N -0.661 114.832 115.700 -0.345 0.000 2.345 443 S HA -0.048 4.422 4.470 -0.000 0.000 0.220 443 S C 1.409 175.529 174.600 -0.800 0.000 1.031 443 S CA 2.190 59.997 58.200 -0.656 0.000 0.996 443 S CB -0.224 62.282 63.200 -1.157 0.000 0.882 443 S HN 0.505 nan 8.310 nan 0.000 0.445 444 W N 1.052 122.211 121.300 -0.236 0.000 3.310 444 W HA 0.345 5.005 4.660 -0.000 0.000 0.395 444 W C -0.276 176.044 176.519 -0.332 0.000 1.059 444 W CA -0.592 56.336 57.345 -0.694 0.000 1.845 444 W CB -0.391 28.751 29.460 -0.530 0.000 0.908 444 W HN 0.194 nan 8.180 nan 0.000 0.798 445 Y N 0.913 121.236 120.300 0.037 0.000 2.332 445 Y HA 0.382 4.932 4.550 -0.000 0.000 0.325 445 Y C -0.457 175.604 175.900 0.269 0.000 1.054 445 Y CA -1.557 56.650 58.100 0.178 0.000 1.119 445 Y CB 1.358 39.836 38.460 0.030 0.000 1.168 445 Y HN -0.230 nan 8.280 nan 0.000 0.439 446 S N 7.212 122.961 115.700 0.082 0.000 2.457 446 S HA 0.561 5.031 4.470 -0.000 0.000 0.289 446 S C -0.159 174.507 174.600 0.109 0.000 1.163 446 S CA -0.851 57.385 58.200 0.060 0.000 1.078 446 S CB 0.180 63.300 63.200 -0.132 0.000 0.987 446 S HN 0.644 nan 8.310 nan 0.000 0.482 447 M N 3.748 123.469 119.600 0.201 0.000 2.207 447 M HA 0.238 4.718 4.480 -0.000 0.000 0.311 447 M C 1.551 177.813 176.300 -0.063 0.000 1.127 447 M CA 0.280 55.689 55.300 0.182 0.000 1.181 447 M CB -0.040 32.661 32.600 0.169 0.000 1.409 447 M HN 0.829 nan 8.290 nan 0.000 0.461 448 R N 0.279 120.551 120.500 -0.380 0.000 2.237 448 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 448 R C -0.279 175.873 176.300 -0.247 0.000 0.956 448 R CA 0.737 56.389 56.100 -0.747 0.000 1.029 448 R CB 0.720 29.961 30.300 -1.765 0.000 0.972 448 R HN 0.541 nan 8.270 nan 0.000 0.493 449 K N 0.712 121.010 120.400 -0.170 0.000 2.553 449 K HA 0.276 4.596 4.320 -0.000 0.000 0.250 449 K C -1.719 174.829 176.600 -0.087 0.000 0.953 449 K CA -0.701 55.517 56.287 -0.116 0.000 0.800 449 K CB 2.250 34.655 32.500 -0.159 0.000 1.243 449 K HN -0.108 nan 8.250 nan 0.000 0.435 450 M N 1.868 121.416 119.600 -0.086 0.000 2.322 450 M HA 0.357 4.837 4.480 -0.000 0.000 0.286 450 M C -1.803 174.431 176.300 -0.109 0.000 1.111 450 M CA -0.107 55.134 55.300 -0.098 0.000 0.941 450 M CB 2.184 34.754 32.600 -0.050 0.000 1.671 450 M HN 0.599 nan 8.290 nan 0.000 0.470 451 S N 4.384 120.004 115.700 -0.132 0.000 2.556 451 S HA 0.869 5.339 4.470 -0.000 0.000 0.271 451 S C -1.202 173.326 174.600 -0.121 0.000 1.135 451 S CA -0.960 57.165 58.200 -0.124 0.000 0.858 451 S CB 1.660 64.766 63.200 -0.157 0.000 1.114 451 S HN 0.799 nan 8.310 nan 0.000 0.468 452 M N 2.326 121.875 119.600 -0.086 0.000 2.134 452 M HA 0.465 4.945 4.480 -0.000 0.000 0.310 452 M C -0.962 175.289 176.300 -0.082 0.000 0.966 452 M CA -0.299 54.953 55.300 -0.079 0.000 0.922 452 M CB 1.972 34.585 32.600 0.022 0.000 1.537 452 M HN 0.651 nan 8.290 nan 0.000 0.424 453 K N 4.365 124.701 120.400 -0.106 0.000 2.208 453 K HA 0.864 5.184 4.320 -0.000 0.000 0.247 453 K C -0.880 175.864 176.600 0.241 0.000 0.953 453 K CA -0.862 55.452 56.287 0.046 0.000 0.837 453 K CB 2.359 34.827 32.500 -0.054 0.000 1.131 453 K HN 0.687 nan 8.250 nan 0.000 0.431 454 I N -1.846 118.982 120.570 0.430 0.000 2.689 454 I HA 0.662 4.832 4.170 -0.000 0.000 0.299 454 I C -0.991 175.329 176.117 0.338 0.000 1.059 454 I CA -1.036 60.542 61.300 0.463 0.000 1.055 454 I CB 2.307 40.504 38.000 0.329 0.000 1.243 454 I HN 0.595 nan 8.210 nan 0.000 0.425 455 R N 4.826 125.377 120.500 0.085 0.000 2.626 455 R HA 0.569 4.909 4.340 -0.000 0.000 0.274 455 R C -3.080 173.160 176.300 -0.100 0.000 1.031 455 R CA -1.544 54.388 56.100 -0.281 0.000 0.898 455 R CB 2.953 32.583 30.300 -1.117 0.000 1.222 455 R HN 0.503 nan 8.270 nan 0.000 0.455 456 P HA 0.106 nan 4.420 nan 0.000 0.286 456 P C -0.107 177.253 177.300 0.100 0.000 1.269 456 P CA 0.052 63.176 63.100 0.040 0.000 0.787 456 P CB 0.531 32.247 31.700 0.027 0.000 0.920 457 F N 0.000 119.931 119.950 -0.032 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 457 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574