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 1lwu_1_E DATA FIRST_RESID 163 DATA SEQUENCE AQKEIENRYK EVKIRIESTV AGSLRSMKSV LEHLRAKMQR MEEAIKTQKE DATA SEQUENCE LCSAPCTVNc RVPVVSGMHc EDIYRNGGRT SEAYYIQPDL FSEPYKVFcD DATA SEQUENCE MESHGGGWTV VQNRVDGSSN FARDWNTYKA EFGNIAFGNG KSIcNIPGEY DATA SEQUENCE WLGTKTVHQL TKQHTQQVLF DMSDWEGSSV YAQYASFRPE NEAQGYRLWV DATA SEQUENCE EDYSGNAGNA LLEGATQLMG DNRTMTIHNG MQFSTFDRDN DNWNPGDPTK DATA SEQUENCE HcSREDAGGW WYNRcHAANP NGRYYWGGIY TKEQADYGTD DGVVWMNWKG DATA SEQUENCE SWYSMRQMAM KLRPK 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 163 A HA 0.000 nan 4.320 nan 0.000 0.244 163 A C 0.000 177.586 177.584 0.003 0.000 1.274 163 A CA 0.000 52.039 52.037 0.003 0.000 0.836 163 A CB 0.000 19.002 19.000 0.002 0.000 0.831 164 Q N -0.015 119.786 119.800 0.001 0.000 1.994 164 Q HA -0.061 4.278 4.340 -0.000 0.000 0.198 164 Q C 1.572 177.576 176.000 0.006 0.000 0.976 164 Q CA 1.779 57.581 55.803 -0.002 0.000 0.828 164 Q CB -0.244 28.490 28.738 -0.006 0.000 0.894 164 Q HN 0.613 nan 8.270 nan 0.000 0.432 165 K N 0.529 120.936 120.400 0.011 0.000 2.211 165 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 165 K C 1.992 178.608 176.600 0.027 0.000 1.047 165 K CA 1.386 57.685 56.287 0.020 0.000 0.935 165 K CB -0.117 32.394 32.500 0.017 0.000 0.728 165 K HN 0.399 nan 8.250 nan 0.000 0.452 166 E N 1.213 121.425 120.200 0.020 0.000 2.160 166 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 166 E C 1.830 178.449 176.600 0.033 0.000 0.991 166 E CA 0.972 57.386 56.400 0.022 0.000 0.810 166 E CB 0.034 29.743 29.700 0.015 0.000 0.742 166 E HN 0.300 nan 8.360 nan 0.000 0.466 167 I N 0.653 121.242 120.570 0.032 0.000 2.296 167 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 167 I C 2.159 178.329 176.117 0.088 0.000 1.087 167 I CA 0.840 62.168 61.300 0.046 0.000 1.393 167 I CB -0.223 37.786 38.000 0.015 0.000 1.093 167 I HN 0.108 nan 8.210 nan 0.000 0.421 168 E N 1.004 121.249 120.200 0.074 0.000 2.333 168 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 168 E C 1.546 178.236 176.600 0.150 0.000 1.010 168 E CA 0.817 57.295 56.400 0.130 0.000 0.841 168 E CB -0.087 29.659 29.700 0.077 0.000 0.757 168 E HN 0.525 nan 8.360 nan 0.000 0.508 169 N N 0.426 119.181 118.700 0.092 0.000 2.178 169 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 169 N C 1.726 177.270 175.510 0.057 0.000 1.048 169 N CA 0.399 53.485 53.050 0.059 0.000 0.855 169 N CB -0.288 38.221 38.487 0.036 0.000 1.028 169 N HN 0.039 nan 8.380 nan 0.000 0.441 170 R N 0.932 121.470 120.500 0.063 0.000 2.136 170 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 170 R C 2.231 178.574 176.300 0.070 0.000 1.131 170 R CA 1.488 57.621 56.100 0.056 0.000 0.937 170 R CB -1.223 29.113 30.300 0.061 0.000 0.863 170 R HN 0.436 nan 8.270 nan 0.000 0.435 171 Y N 1.902 122.201 120.300 -0.001 0.000 2.207 171 Y HA -0.238 4.311 4.550 -0.000 0.000 0.287 171 Y C 2.294 178.193 175.900 -0.002 0.000 1.156 171 Y CA 1.607 59.706 58.100 -0.001 0.000 1.182 171 Y CB -0.135 38.324 38.460 -0.001 0.000 0.979 171 Y HN -0.152 nan 8.280 nan 0.000 0.521 172 K N 1.384 121.672 120.400 -0.186 0.000 1.978 172 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 172 K C 1.856 178.301 176.600 -0.260 0.000 1.049 172 K CA 2.289 58.397 56.287 -0.297 0.000 0.939 172 K CB -0.756 31.706 32.500 -0.063 0.000 0.721 172 K HN 0.794 nan 8.250 nan 0.000 0.441 173 E N 0.191 120.311 120.200 -0.133 0.000 2.510 173 E HA -0.086 4.264 4.350 -0.000 0.000 0.202 173 E C 1.569 178.106 176.600 -0.106 0.000 1.072 173 E CA 0.623 56.965 56.400 -0.097 0.000 0.883 173 E CB 0.002 29.671 29.700 -0.051 0.000 0.818 173 E HN 0.008 nan 8.360 nan 0.000 0.548 174 V N 0.969 120.792 119.914 -0.152 0.000 2.581 174 V HA -0.100 4.020 4.120 -0.000 0.000 0.240 174 V C 2.325 178.331 176.094 -0.146 0.000 1.054 174 V CA 1.112 63.343 62.300 -0.115 0.000 1.076 174 V CB -0.259 31.522 31.823 -0.070 0.000 0.748 174 V HN 0.139 nan 8.190 nan 0.000 0.474 175 K N 0.311 120.549 120.400 -0.269 0.000 2.218 175 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 175 K C 1.838 178.354 176.600 -0.141 0.000 1.046 175 K CA 1.480 57.631 56.287 -0.227 0.000 0.933 175 K CB -0.216 32.056 32.500 -0.379 0.000 0.728 175 K HN 0.441 nan 8.250 nan 0.000 0.454 176 I N 0.551 121.036 120.570 -0.141 0.000 2.055 176 I HA -0.323 3.847 4.170 -0.000 0.000 0.228 176 I C 2.344 178.423 176.117 -0.064 0.000 1.050 176 I CA 0.976 62.222 61.300 -0.090 0.000 1.326 176 I CB -0.497 37.454 38.000 -0.081 0.000 1.077 176 I HN 0.117 nan 8.210 nan 0.000 0.392 177 R N 0.940 121.405 120.500 -0.057 0.000 2.159 177 R HA -0.213 4.127 4.340 -0.000 0.000 0.252 177 R C 2.086 178.365 176.300 -0.034 0.000 1.144 177 R CA 1.807 57.883 56.100 -0.040 0.000 0.961 177 R CB -1.292 28.986 30.300 -0.036 0.000 0.877 177 R HN 0.521 nan 8.270 nan 0.000 0.444 178 I N 0.549 121.096 120.570 -0.039 0.000 2.315 178 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 178 I C 1.975 178.078 176.117 -0.024 0.000 1.117 178 I CA 1.340 62.624 61.300 -0.027 0.000 1.404 178 I CB -0.288 37.698 38.000 -0.024 0.000 1.071 178 I HN 0.264 nan 8.210 nan 0.000 0.419 179 E N -0.242 119.939 120.200 -0.031 0.000 2.230 179 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 179 E C 1.867 178.455 176.600 -0.021 0.000 0.987 179 E CA 0.734 57.120 56.400 -0.024 0.000 0.841 179 E CB 0.347 30.029 29.700 -0.029 0.000 0.783 179 E HN 0.343 nan 8.360 nan 0.000 0.481 180 S N -0.461 115.224 115.700 -0.025 0.000 3.226 180 S HA -0.010 4.460 4.470 -0.000 0.000 0.195 180 S C 1.899 176.487 174.600 -0.019 0.000 0.793 180 S CA 0.233 58.420 58.200 -0.021 0.000 0.816 180 S CB -0.178 63.008 63.200 -0.024 0.000 0.847 180 S HN 0.084 nan 8.310 nan 0.000 0.630 181 T N 2.130 116.671 114.554 -0.022 0.000 2.792 181 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 181 T C 1.510 176.200 174.700 -0.016 0.000 1.059 181 T CA 1.401 63.490 62.100 -0.019 0.000 1.136 181 T CB -0.227 68.629 68.868 -0.021 0.000 0.846 181 T HN 0.121 nan 8.240 nan 0.000 0.489 182 V N 0.192 120.097 119.914 -0.015 0.000 2.870 182 V HA 0.293 4.413 4.120 -0.000 0.000 0.232 182 V C 2.564 178.653 176.094 -0.010 0.000 1.161 182 V CA 0.707 63.000 62.300 -0.012 0.000 1.204 182 V CB -0.781 31.035 31.823 -0.011 0.000 1.003 182 V HN 0.393 nan 8.190 nan 0.000 0.499 183 A N 0.468 123.282 122.820 -0.010 0.000 2.186 183 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 183 A C 2.087 179.667 177.584 -0.007 0.000 1.159 183 A CA 1.882 53.914 52.037 -0.007 0.000 0.680 183 A CB -0.837 18.159 19.000 -0.007 0.000 0.787 183 A HN 0.583 nan 8.150 nan 0.000 0.467 184 G N -1.206 107.588 108.800 -0.009 0.000 2.447 184 G HA2 0.014 3.974 3.960 -0.000 0.000 0.211 184 G HA3 0.014 3.974 3.960 -0.000 0.000 0.211 184 G C 1.770 176.665 174.900 -0.008 0.000 1.184 184 G CA 0.955 46.049 45.100 -0.009 0.000 0.813 184 G HN 0.470 nan 8.290 nan 0.000 0.540 185 S N 0.712 116.406 115.700 -0.009 0.000 2.356 185 S HA -0.033 4.437 4.470 -0.000 0.000 0.223 185 S C 2.248 176.844 174.600 -0.007 0.000 1.032 185 S CA 0.524 58.719 58.200 -0.009 0.000 1.005 185 S CB -0.339 62.855 63.200 -0.010 0.000 0.867 185 S HN 0.132 nan 8.310 nan 0.000 0.449 186 L N 1.427 122.646 121.223 -0.006 0.000 1.997 186 L HA -0.161 4.179 4.340 -0.000 0.000 0.216 186 L C 2.570 179.439 176.870 -0.002 0.000 1.074 186 L CA 1.935 56.773 54.840 -0.004 0.000 0.763 186 L CB -0.917 41.140 42.059 -0.003 0.000 0.890 186 L HN 0.210 nan 8.230 nan 0.000 0.434 187 R N -0.270 120.229 120.500 -0.002 0.000 2.061 187 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 187 R C 2.152 178.453 176.300 0.002 0.000 1.140 187 R CA 1.503 57.603 56.100 0.000 0.000 0.940 187 R CB -0.872 29.428 30.300 -0.000 0.000 0.839 187 R HN 0.186 nan 8.270 nan 0.000 0.429 188 S N 0.116 115.816 115.700 -0.001 0.000 2.805 188 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 188 S C 1.224 175.822 174.600 -0.002 0.000 0.968 188 S CA 0.506 58.706 58.200 -0.001 0.000 0.976 188 S CB -0.179 63.018 63.200 -0.005 0.000 0.787 188 S HN 0.264 nan 8.310 nan 0.000 0.533 189 M N -0.263 119.337 119.600 -0.000 0.000 2.838 189 M HA 0.180 4.660 4.480 -0.000 0.000 0.251 189 M C 1.928 178.231 176.300 0.006 0.000 1.393 189 M CA 0.492 55.791 55.300 -0.001 0.000 1.196 189 M CB -0.012 32.586 32.600 -0.003 0.000 1.276 189 M HN 0.026 nan 8.290 nan 0.000 0.541 190 K N -0.159 120.245 120.400 0.007 0.000 2.519 190 K HA -0.068 4.252 4.320 -0.000 0.000 0.196 190 K C 1.645 178.257 176.600 0.020 0.000 1.041 190 K CA 0.910 57.204 56.287 0.011 0.000 0.954 190 K CB 0.149 32.654 32.500 0.008 0.000 0.774 190 K HN 0.116 nan 8.250 nan 0.000 0.480 191 S N -0.650 115.065 115.700 0.024 0.000 2.398 191 S HA -0.018 4.452 4.470 -0.000 0.000 0.220 191 S C 1.717 176.358 174.600 0.069 0.000 1.046 191 S CA 0.490 58.715 58.200 0.042 0.000 0.953 191 S CB 0.014 63.237 63.200 0.037 0.000 0.856 191 S HN 0.156 nan 8.310 nan 0.000 0.506 192 V N 2.743 122.680 119.914 0.038 0.000 2.287 192 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 192 V C 2.346 178.467 176.094 0.045 0.000 1.053 192 V CA 1.880 64.193 62.300 0.021 0.000 1.027 192 V CB -0.703 31.106 31.823 -0.025 0.000 0.646 192 V HN 0.448 nan 8.190 nan 0.000 0.447 193 L N -0.534 120.707 121.223 0.030 0.000 2.079 193 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 193 L C 2.557 179.454 176.870 0.046 0.000 1.081 193 L CA 1.935 56.793 54.840 0.029 0.000 0.752 193 L CB -0.504 41.565 42.059 0.017 0.000 0.896 193 L HN 0.405 nan 8.230 nan 0.000 0.433 194 E N -1.165 119.066 120.200 0.052 0.000 2.072 194 E HA -0.245 4.105 4.350 -0.000 0.000 0.190 194 E C 2.215 178.858 176.600 0.071 0.000 0.982 194 E CA 0.654 57.081 56.400 0.046 0.000 0.803 194 E CB 0.046 29.766 29.700 0.032 0.000 0.755 194 E HN 0.427 nan 8.360 nan 0.000 0.453 195 H N 0.974 120.040 119.070 -0.007 0.000 2.321 195 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 195 H C 2.172 177.496 175.328 -0.008 0.000 1.087 195 H CA 1.404 57.447 56.048 -0.008 0.000 1.319 195 H CB -0.288 29.469 29.762 -0.008 0.000 1.379 195 H HN 0.175 nan 8.280 nan 0.000 0.501 196 L N 0.241 121.601 121.223 0.229 0.000 2.013 196 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 196 L C 3.099 180.021 176.870 0.085 0.000 1.073 196 L CA 1.511 56.434 54.840 0.138 0.000 0.753 196 L CB -0.501 41.593 42.059 0.059 0.000 0.890 196 L HN 0.234 nan 8.230 nan 0.000 0.432 197 R N 0.071 120.604 120.500 0.055 0.000 2.097 197 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 197 R C 2.339 178.646 176.300 0.012 0.000 1.135 197 R CA 1.863 57.978 56.100 0.025 0.000 0.934 197 R CB -0.444 29.865 30.300 0.015 0.000 0.846 197 R HN 0.383 nan 8.270 nan 0.000 0.431 198 A N 1.257 124.073 122.820 -0.008 0.000 1.986 198 A HA -0.259 4.060 4.320 -0.000 0.000 0.220 198 A C 2.077 179.643 177.584 -0.030 0.000 1.171 198 A CA 1.945 53.957 52.037 -0.041 0.000 0.640 198 A CB -0.513 18.426 19.000 -0.101 0.000 0.811 198 A HN 0.440 nan 8.150 nan 0.000 0.451 199 K N -0.709 119.696 120.400 0.009 0.000 2.026 199 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 199 K C 2.069 178.679 176.600 0.018 0.000 1.048 199 K CA 1.698 58.004 56.287 0.032 0.000 0.929 199 K CB -0.276 32.286 32.500 0.103 0.000 0.713 199 K HN 0.502 nan 8.250 nan 0.000 0.439 200 M N 0.566 120.178 119.600 0.020 0.000 2.117 200 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 200 M C 2.270 178.570 176.300 0.001 0.000 1.065 200 M CA 1.723 57.029 55.300 0.011 0.000 1.114 200 M CB -0.505 32.102 32.600 0.012 0.000 1.361 200 M HN 0.260 nan 8.290 nan 0.000 0.408 201 Q N 0.171 119.969 119.800 -0.004 0.000 1.993 201 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 201 Q C 2.156 178.149 176.000 -0.013 0.000 0.984 201 Q CA 1.422 57.219 55.803 -0.010 0.000 0.837 201 Q CB -0.242 28.488 28.738 -0.015 0.000 0.902 201 Q HN 0.450 nan 8.270 nan 0.000 0.423 202 R N -0.047 120.443 120.500 -0.017 0.000 2.154 202 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 202 R C 2.151 178.441 176.300 -0.017 0.000 1.155 202 R CA 1.497 57.584 56.100 -0.020 0.000 0.979 202 R CB -0.227 30.059 30.300 -0.024 0.000 0.869 202 R HN 0.370 nan 8.270 nan 0.000 0.452 203 M N -0.569 119.024 119.600 -0.010 0.000 2.160 203 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 203 M C 2.203 178.497 176.300 -0.009 0.000 1.073 203 M CA 1.360 56.655 55.300 -0.008 0.000 1.142 203 M CB -0.105 32.494 32.600 -0.001 0.000 1.358 203 M HN 0.085 nan 8.290 nan 0.000 0.422 204 E N 0.665 120.860 120.200 -0.007 0.000 2.118 204 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 204 E C 1.663 178.257 176.600 -0.009 0.000 0.992 204 E CA 1.882 58.278 56.400 -0.006 0.000 0.804 204 E CB 0.115 29.812 29.700 -0.005 0.000 0.741 204 E HN 0.579 nan 8.360 nan 0.000 0.458 205 E N 0.354 120.547 120.200 -0.012 0.000 2.046 205 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 205 E C 1.952 178.542 176.600 -0.015 0.000 0.982 205 E CA 1.327 57.719 56.400 -0.014 0.000 0.800 205 E CB -0.525 29.166 29.700 -0.016 0.000 0.756 205 E HN 0.220 nan 8.360 nan 0.000 0.449 206 A N 1.102 123.911 122.820 -0.018 0.000 1.986 206 A HA -0.145 4.174 4.320 -0.000 0.000 0.220 206 A C 2.226 179.799 177.584 -0.018 0.000 1.171 206 A CA 1.634 53.658 52.037 -0.022 0.000 0.640 206 A CB -0.608 18.376 19.000 -0.026 0.000 0.811 206 A HN 0.375 nan 8.150 nan 0.000 0.451 207 I N -0.536 120.026 120.570 -0.014 0.000 2.277 207 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 207 I C 2.094 178.205 176.117 -0.010 0.000 1.094 207 I CA 1.113 62.407 61.300 -0.011 0.000 1.393 207 I CB -1.109 36.887 38.000 -0.007 0.000 1.078 207 I HN 0.208 nan 8.210 nan 0.000 0.417 208 K N 0.596 120.991 120.400 -0.009 0.000 2.063 208 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 208 K C 2.076 178.670 176.600 -0.009 0.000 1.048 208 K CA 1.397 57.679 56.287 -0.008 0.000 0.928 208 K CB -0.964 31.531 32.500 -0.008 0.000 0.713 208 K HN 0.283 nan 8.250 nan 0.000 0.442 209 T N 1.777 116.323 114.554 -0.012 0.000 2.708 209 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 209 T C 1.916 176.608 174.700 -0.013 0.000 1.037 209 T CA 1.184 63.276 62.100 -0.014 0.000 1.146 209 T CB -0.018 68.840 68.868 -0.017 0.000 0.865 209 T HN 0.148 nan 8.240 nan 0.000 0.435 210 Q N 0.838 120.630 119.800 -0.014 0.000 2.079 210 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 210 Q C 2.329 178.324 176.000 -0.009 0.000 0.974 210 Q CA 1.305 57.100 55.803 -0.013 0.000 0.840 210 Q CB -0.337 28.393 28.738 -0.013 0.000 0.898 210 Q HN 0.494 nan 8.270 nan 0.000 0.430 211 K N 0.608 121.003 120.400 -0.008 0.000 2.032 211 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 211 K C 1.882 178.479 176.600 -0.005 0.000 1.048 211 K CA 1.702 57.986 56.287 -0.005 0.000 0.927 211 K CB 0.010 32.507 32.500 -0.004 0.000 0.712 211 K HN -0.027 nan 8.250 nan 0.000 0.441 212 E N 1.033 121.229 120.200 -0.006 0.000 2.085 212 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 212 E C 1.629 178.226 176.600 -0.005 0.000 0.994 212 E CA 1.399 57.796 56.400 -0.005 0.000 0.801 212 E CB -0.214 29.482 29.700 -0.006 0.000 0.743 212 E HN 0.406 nan 8.360 nan 0.000 0.453 213 L N -0.278 120.940 121.223 -0.007 0.000 2.650 213 L HA 0.021 4.361 4.340 -0.000 0.000 0.235 213 L C 0.892 177.759 176.870 -0.005 0.000 1.149 213 L CA -0.121 54.714 54.840 -0.007 0.000 0.887 213 L CB 0.014 42.067 42.059 -0.012 0.000 1.021 213 L HN 0.243 nan 8.230 nan 0.000 0.441 214 C N -1.965 117.334 119.300 -0.003 0.000 2.881 214 C HA 0.108 4.568 4.460 -0.000 0.000 0.290 214 C C 2.582 177.573 174.990 0.002 0.000 1.362 214 C CA -0.117 58.901 59.018 0.000 0.000 1.757 214 C CB -0.465 27.275 27.740 0.000 0.000 2.265 214 C HN 0.506 nan 8.230 nan 0.000 0.600 215 S N 1.309 117.010 115.700 0.001 0.000 2.383 215 S HA 0.040 4.510 4.470 -0.000 0.000 0.229 215 S C 0.891 175.493 174.600 0.004 0.000 1.030 215 S CA 1.547 59.748 58.200 0.002 0.000 1.002 215 S CB 0.013 63.214 63.200 0.001 0.000 0.829 215 S HN 0.700 nan 8.310 nan 0.000 0.467 216 A N 2.010 124.833 122.820 0.004 0.000 2.342 216 A HA 0.732 5.052 4.320 -0.000 0.000 0.323 216 A C -2.332 175.258 177.584 0.011 0.000 1.125 216 A CA -1.701 50.340 52.037 0.007 0.000 0.785 216 A CB 0.941 19.945 19.000 0.007 0.000 1.221 216 A HN 0.430 nan 8.150 nan 0.000 0.463 217 P HA 0.397 nan 4.420 nan 0.000 0.275 217 P C 0.057 177.375 177.300 0.029 0.000 1.266 217 P CA -0.241 62.873 63.100 0.022 0.000 0.793 217 P CB 0.458 32.171 31.700 0.022 0.000 1.074 218 C N -1.480 117.848 119.300 0.045 0.000 2.347 218 C HA 0.911 5.371 4.460 -0.000 0.000 0.366 218 C C 0.345 175.378 174.990 0.072 0.000 1.241 218 C CA -0.226 58.828 59.018 0.060 0.000 2.360 218 C CB 0.375 28.167 27.740 0.087 0.000 2.290 218 C HN 0.785 nan 8.230 nan 0.000 0.587 219 T N -1.367 113.236 114.554 0.082 0.000 2.932 219 T HA 0.624 4.974 4.350 -0.000 0.000 0.318 219 T C -0.888 173.871 174.700 0.099 0.000 1.265 219 T CA -0.500 61.646 62.100 0.076 0.000 1.036 219 T CB 0.869 69.766 68.868 0.049 0.000 1.209 219 T HN 1.937 nan 8.240 nan 0.000 0.484 220 V N 0.870 120.837 119.914 0.087 0.000 2.384 220 V HA 0.608 4.728 4.120 -0.000 0.000 0.287 220 V C -0.053 176.074 176.094 0.054 0.000 1.020 220 V CA -0.821 61.533 62.300 0.090 0.000 0.850 220 V CB 1.205 33.072 31.823 0.075 0.000 0.987 220 V HN 0.944 nan 8.190 nan 0.000 0.436 221 N N 2.138 120.868 118.700 0.050 0.000 2.214 221 N HA 0.131 4.871 4.740 -0.000 0.000 0.214 221 N C 0.728 176.253 175.510 0.025 0.000 1.132 221 N CA 0.212 53.281 53.050 0.032 0.000 0.856 221 N CB 0.792 39.295 38.487 0.027 0.000 1.020 221 N HN 0.945 nan 8.380 nan 0.000 0.509 222 c N 1.067 119.686 118.600 0.030 0.000 2.679 222 c HA 0.336 4.906 4.570 -0.000 0.000 0.417 222 c C 1.304 175.397 174.090 0.005 0.000 1.302 222 c CA -1.293 55.047 56.329 0.017 0.000 1.973 222 c CB -0.080 42.441 42.510 0.020 0.000 2.715 222 c HN 0.270 nan 8.230 nan 0.000 0.628 223 R N 1.100 121.592 120.500 -0.012 0.000 2.896 223 R HA 0.538 4.878 4.340 -0.000 0.000 0.283 223 R C 0.025 176.307 176.300 -0.031 0.000 1.201 223 R CA -0.249 55.835 56.100 -0.026 0.000 1.178 223 R CB 0.061 30.337 30.300 -0.039 0.000 1.152 223 R HN 0.849 nan 8.270 nan 0.000 0.590 224 V N 0.741 120.624 119.914 -0.053 0.000 2.577 224 V HA 0.423 4.543 4.120 -0.000 0.000 0.303 224 V C -2.477 173.559 176.094 -0.097 0.000 1.042 224 V CA -2.271 59.997 62.300 -0.054 0.000 0.872 224 V CB 1.713 33.479 31.823 -0.094 0.000 0.998 224 V HN 0.549 nan 8.190 nan 0.000 0.423 225 P HA 0.194 nan 4.420 nan 0.000 0.265 225 P C 0.830 178.088 177.300 -0.070 0.000 1.193 225 P CA -0.067 62.940 63.100 -0.155 0.000 0.765 225 P CB 1.277 32.767 31.700 -0.349 0.000 0.823 226 V N 3.199 123.082 119.914 -0.051 0.000 2.379 226 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 226 V C 1.371 177.465 176.094 -0.001 0.000 1.044 226 V CA 0.935 63.212 62.300 -0.037 0.000 1.036 226 V CB -0.151 31.651 31.823 -0.035 0.000 0.664 226 V HN 0.413 nan 8.190 nan 0.000 0.453 227 V N 0.209 120.145 119.914 0.037 0.000 2.872 227 V HA 0.387 4.507 4.120 -0.000 0.000 0.307 227 V C 0.204 176.371 176.094 0.122 0.000 1.072 227 V CA 1.195 63.538 62.300 0.072 0.000 1.148 227 V CB 1.462 33.345 31.823 0.101 0.000 0.954 227 V HN 0.528 nan 8.190 nan 0.000 0.490 228 S N 2.885 118.627 115.700 0.070 0.000 2.703 228 S HA 0.909 5.379 4.470 -0.000 0.000 0.273 228 S C -0.463 174.140 174.600 0.005 0.000 1.178 228 S CA 0.145 58.382 58.200 0.062 0.000 0.838 228 S CB 1.346 64.577 63.200 0.051 0.000 1.178 228 S HN 1.708 nan 8.310 nan 0.000 0.494 229 G N 0.322 109.112 108.800 -0.017 0.000 2.428 229 G HA2 0.344 4.304 3.960 -0.000 0.000 0.305 229 G HA3 0.344 4.304 3.960 -0.000 0.000 0.305 229 G C 0.051 174.928 174.900 -0.038 0.000 1.260 229 G CA -0.059 45.025 45.100 -0.026 0.000 0.853 229 G HN 0.619 nan 8.290 nan 0.000 0.480 230 M N -0.699 118.892 119.600 -0.014 0.000 2.155 230 M HA 0.213 4.693 4.480 -0.000 0.000 0.258 230 M C 1.298 177.595 176.300 -0.005 0.000 1.092 230 M CA 1.078 56.377 55.300 -0.001 0.000 1.153 230 M CB -0.210 32.413 32.600 0.039 0.000 1.316 230 M HN 0.580 nan 8.290 nan 0.000 0.431 231 H N -2.000 117.027 119.070 -0.072 0.000 2.669 231 H HA 0.206 4.762 4.556 -0.000 0.000 0.318 231 H C 0.486 175.748 175.328 -0.111 0.000 1.429 231 H CA -0.654 55.347 56.048 -0.078 0.000 1.460 231 H CB 1.356 31.070 29.762 -0.080 0.000 1.784 231 H HN 0.191 nan 8.280 nan 0.000 0.750 232 c N 0.354 118.816 118.600 -0.229 0.000 2.485 232 c HA -0.000 4.570 4.570 -0.000 0.000 0.277 232 c C 2.449 176.539 174.090 -0.000 0.000 1.376 232 c CA 0.834 57.066 56.329 -0.161 0.000 1.759 232 c CB -0.593 41.802 42.510 -0.192 0.000 1.970 232 c HN 0.913 nan 8.230 nan 0.000 0.509 233 E N 2.095 122.439 120.200 0.240 0.000 2.070 233 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 233 E C 1.472 178.088 176.600 0.027 0.000 1.004 233 E CA 2.158 58.573 56.400 0.025 0.000 0.805 233 E CB -0.418 29.172 29.700 -0.182 0.000 0.744 233 E HN 0.552 nan 8.360 nan 0.000 0.451 234 D N -0.552 119.868 120.400 0.033 0.000 2.123 234 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 234 D C 1.911 178.201 176.300 -0.017 0.000 0.992 234 D CA 1.494 55.496 54.000 0.002 0.000 0.833 234 D CB -0.135 40.670 40.800 0.008 0.000 0.954 234 D HN 0.330 nan 8.370 nan 0.000 0.455 235 I N -0.434 120.103 120.570 -0.055 0.000 2.226 235 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 235 I C 1.977 178.041 176.117 -0.089 0.000 1.100 235 I CA 0.856 62.083 61.300 -0.122 0.000 1.374 235 I CB -0.361 37.442 38.000 -0.329 0.000 1.057 235 I HN 0.142 nan 8.210 nan 0.000 0.413 236 Y N 2.233 122.428 120.300 -0.175 0.000 2.097 236 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 236 Y C 2.654 178.500 175.900 -0.090 0.000 1.152 236 Y CA 1.725 59.746 58.100 -0.131 0.000 1.136 236 Y CB -0.299 38.087 38.460 -0.123 0.000 0.975 236 Y HN 0.011 nan 8.280 nan 0.000 0.498 237 R N 0.055 120.584 120.500 0.048 0.000 2.249 237 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 237 R C 0.995 177.248 176.300 -0.078 0.000 1.121 237 R CA 1.529 57.616 56.100 -0.022 0.000 0.997 237 R CB -0.579 29.723 30.300 0.003 0.000 0.867 237 R HN 0.560 nan 8.270 nan 0.000 0.465 238 N N -0.742 117.908 118.700 -0.083 0.000 2.214 238 N HA 0.109 4.849 4.740 -0.000 0.000 0.214 238 N C 0.451 175.911 175.510 -0.085 0.000 1.132 238 N CA 0.207 53.215 53.050 -0.070 0.000 0.856 238 N CB 1.442 39.904 38.487 -0.041 0.000 1.020 238 N HN 0.324 nan 8.380 nan 0.000 0.509 239 G N 0.460 109.170 108.800 -0.150 0.000 2.213 239 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 239 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 239 G C 0.442 175.276 174.900 -0.109 0.000 0.992 239 G CA -0.300 44.715 45.100 -0.142 0.000 0.632 239 G HN 0.395 nan 8.290 nan 0.000 0.511 240 G N 0.215 108.967 108.800 -0.080 0.000 2.428 240 G HA2 0.480 4.440 3.960 -0.000 0.000 0.293 240 G HA3 0.480 4.440 3.960 -0.000 0.000 0.293 240 G C 0.795 175.665 174.900 -0.049 0.000 1.059 240 G CA -0.186 44.926 45.100 0.020 0.000 1.194 240 G HN 0.233 nan 8.290 nan 0.000 0.435 241 R N 1.131 121.632 120.500 0.002 0.000 2.404 241 R HA 0.105 4.445 4.340 -0.000 0.000 0.237 241 R C 1.166 177.538 176.300 0.120 0.000 0.907 241 R CA 0.122 56.231 56.100 0.014 0.000 1.063 241 R CB -0.158 30.090 30.300 -0.085 0.000 1.134 241 R HN 0.604 nan 8.270 nan 0.000 0.529 242 T N -1.113 113.531 114.554 0.151 0.000 2.907 242 T HA 0.458 4.808 4.350 -0.000 0.000 0.284 242 T C 0.300 175.116 174.700 0.193 0.000 1.004 242 T CA -0.475 61.712 62.100 0.145 0.000 1.063 242 T CB 2.153 71.081 68.868 0.099 0.000 0.992 242 T HN -0.196 nan 8.240 nan 0.000 0.483 243 S N 2.773 118.564 115.700 0.152 0.000 2.439 243 S HA 0.467 4.937 4.470 -0.000 0.000 0.282 243 S C 0.065 174.641 174.600 -0.039 0.000 1.170 243 S CA -0.733 57.546 58.200 0.132 0.000 1.054 243 S CB -0.202 63.155 63.200 0.261 0.000 0.956 243 S HN 0.902 nan 8.310 nan 0.000 0.490 244 E N 1.225 121.196 120.200 -0.381 0.000 2.429 244 E HA 0.574 4.923 4.350 -0.000 0.000 0.277 244 E C -1.401 174.723 176.600 -0.793 0.000 1.130 244 E CA -1.376 54.627 56.400 -0.663 0.000 0.875 244 E CB 0.530 30.049 29.700 -0.301 0.000 1.443 244 E HN 0.455 nan 8.360 nan 0.000 0.444 245 A N 0.703 123.187 122.820 -0.561 0.000 2.492 245 A HA 0.483 4.803 4.320 -0.000 0.000 0.254 245 A C -1.379 176.020 177.584 -0.308 0.000 1.091 245 A CA 0.281 52.118 52.037 -0.332 0.000 0.768 245 A CB -0.494 18.392 19.000 -0.191 0.000 1.028 245 A HN 0.434 nan 8.150 nan 0.000 0.498 246 Y N 0.036 120.205 120.300 -0.217 0.000 2.662 246 Y HA 0.561 5.111 4.550 -0.000 0.000 0.335 246 Y C -0.706 175.116 175.900 -0.129 0.000 1.066 246 Y CA -0.590 57.446 58.100 -0.107 0.000 1.116 246 Y CB 1.517 39.910 38.460 -0.111 0.000 1.308 246 Y HN 0.605 nan 8.280 nan 0.000 0.502 247 Y N 2.103 122.426 120.300 0.038 0.000 2.377 247 Y HA 0.627 5.177 4.550 -0.000 0.000 0.339 247 Y C -0.062 175.761 175.900 -0.127 0.000 1.011 247 Y CA -0.986 57.072 58.100 -0.070 0.000 1.093 247 Y CB 1.348 39.766 38.460 -0.069 0.000 1.201 247 Y HN 0.353 nan 8.280 nan 0.000 0.455 248 I N 0.144 120.589 120.570 -0.208 0.000 3.002 248 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 248 I C -1.191 174.694 176.117 -0.387 0.000 1.087 248 I CA -1.197 59.935 61.300 -0.280 0.000 1.017 248 I CB 2.587 40.368 38.000 -0.366 0.000 1.226 248 I HN 0.559 nan 8.210 nan 0.000 0.443 249 Q N 3.938 123.601 119.800 -0.228 0.000 3.412 249 Q HA 0.394 4.734 4.340 -0.000 0.000 0.219 249 Q C -2.404 173.569 176.000 -0.046 0.000 0.913 249 Q CA -1.511 54.206 55.803 -0.142 0.000 0.722 249 Q CB 1.802 30.514 28.738 -0.044 0.000 1.385 249 Q HN 0.572 nan 8.270 nan 0.000 0.461 250 P HA 0.004 nan 4.420 nan 0.000 0.220 250 P C -0.584 176.799 177.300 0.137 0.000 1.152 250 P CA 0.656 63.800 63.100 0.073 0.000 0.812 250 P CB 0.449 32.218 31.700 0.115 0.000 0.792 251 D N -0.052 120.460 120.400 0.187 0.000 2.381 251 D HA 0.170 4.810 4.640 -0.000 0.000 0.235 251 D C 1.180 177.647 176.300 0.278 0.000 1.068 251 D CA -0.455 53.729 54.000 0.307 0.000 0.832 251 D CB 1.021 42.104 40.800 0.472 0.000 1.101 251 D HN -0.233 nan 8.370 nan 0.000 0.515 252 L N 2.225 123.606 121.223 0.264 0.000 2.450 252 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 252 L C 1.291 178.321 176.870 0.268 0.000 1.149 252 L CA 1.176 56.136 54.840 0.200 0.000 0.816 252 L CB -0.603 41.537 42.059 0.136 0.000 0.932 252 L HN 0.544 nan 8.230 nan 0.000 0.449 253 F N -2.260 117.721 119.950 0.052 0.000 2.664 253 F HA 0.393 4.920 4.527 -0.000 0.000 0.303 253 F C 0.493 176.330 175.800 0.061 0.000 1.092 253 F CA -1.146 56.885 58.000 0.051 0.000 1.305 253 F CB -0.618 38.411 39.000 0.050 0.000 1.054 253 F HN -0.191 nan 8.300 nan 0.000 0.565 254 S N 0.978 116.548 115.700 -0.216 0.000 2.526 254 S HA 0.353 4.823 4.470 -0.000 0.000 0.293 254 S C -0.476 174.096 174.600 -0.046 0.000 1.092 254 S CA -0.827 57.203 58.200 -0.283 0.000 0.980 254 S CB 1.864 64.856 63.200 -0.346 0.000 1.048 254 S HN 0.078 nan 8.310 nan 0.000 0.483 255 E N 1.957 122.148 120.200 -0.016 0.000 2.422 255 E HA 0.186 4.536 4.350 -0.000 0.000 0.260 255 E C -2.366 174.294 176.600 0.100 0.000 1.108 255 E CA -1.614 54.813 56.400 0.044 0.000 0.943 255 E CB -0.327 29.403 29.700 0.049 0.000 0.961 255 E HN 0.257 nan 8.360 nan 0.000 0.443 256 P HA 0.126 nan 4.420 nan 0.000 0.275 256 P C -1.080 176.314 177.300 0.156 0.000 1.228 256 P CA 0.067 63.198 63.100 0.052 0.000 0.786 256 P CB 0.228 31.986 31.700 0.097 0.000 0.927 257 Y N -1.175 119.135 120.300 0.016 0.000 2.545 257 Y HA 0.585 5.135 4.550 -0.000 0.000 0.348 257 Y C -0.071 175.569 175.900 -0.433 0.000 1.002 257 Y CA -1.818 56.184 58.100 -0.163 0.000 1.039 257 Y CB 1.213 39.585 38.460 -0.146 0.000 1.271 257 Y HN 0.110 nan 8.280 nan 0.000 0.467 258 K N 1.929 121.989 120.400 -0.567 0.000 2.401 258 K HA 0.536 4.856 4.320 -0.000 0.000 0.278 258 K C -1.427 174.994 176.600 -0.297 0.000 1.018 258 K CA -0.306 55.543 56.287 -0.729 0.000 0.981 258 K CB 0.839 32.909 32.500 -0.717 0.000 0.933 258 K HN 0.747 nan 8.250 nan 0.000 0.477 259 V N 5.252 125.026 119.914 -0.234 0.000 3.120 259 V HA 0.390 4.510 4.120 -0.000 0.000 0.303 259 V C -1.774 174.316 176.094 -0.007 0.000 1.238 259 V CA -0.958 61.280 62.300 -0.103 0.000 1.008 259 V CB 1.736 33.568 31.823 0.014 0.000 1.064 259 V HN 0.740 nan 8.190 nan 0.000 0.434 260 F N 5.121 125.082 119.950 0.019 0.000 2.391 260 F HA 0.574 5.101 4.527 -0.000 0.000 0.359 260 F C 0.222 176.097 175.800 0.125 0.000 1.122 260 F CA -0.217 57.850 58.000 0.113 0.000 1.120 260 F CB 0.530 39.650 39.000 0.200 0.000 1.142 260 F HN 0.543 nan 8.300 nan 0.000 0.483 261 c N 5.261 123.839 118.600 -0.037 0.000 2.388 261 c HA 0.244 4.814 4.570 -0.000 0.000 0.362 261 c C -0.115 174.085 174.090 0.184 0.000 1.266 261 c CA -0.737 55.617 56.329 0.042 0.000 2.028 261 c CB 0.550 42.936 42.510 -0.207 0.000 2.440 261 c HN 0.644 nan 8.230 nan 0.000 0.547 262 D N 3.607 124.177 120.400 0.284 0.000 2.454 262 D HA 0.256 4.896 4.640 -0.000 0.000 0.225 262 D C 0.395 176.830 176.300 0.225 0.000 1.081 262 D CA -0.250 53.936 54.000 0.310 0.000 0.864 262 D CB 0.787 41.756 40.800 0.282 0.000 1.040 262 D HN 0.412 nan 8.370 nan 0.000 0.517 263 M N 2.231 121.936 119.600 0.175 0.000 2.428 263 M HA 0.126 4.606 4.480 -0.000 0.000 0.239 263 M C 0.971 177.355 176.300 0.140 0.000 1.121 263 M CA 0.281 55.672 55.300 0.152 0.000 1.019 263 M CB 0.114 32.841 32.600 0.211 0.000 1.485 263 M HN 0.348 nan 8.290 nan 0.000 0.484 264 E N 0.250 120.527 120.200 0.127 0.000 2.110 264 E HA 0.107 4.457 4.350 -0.000 0.000 0.193 264 E C 0.403 177.011 176.600 0.014 0.000 0.950 264 E CA 0.124 56.570 56.400 0.076 0.000 0.840 264 E CB 0.271 30.013 29.700 0.069 0.000 0.809 264 E HN 0.182 nan 8.360 nan 0.000 0.465 265 S N 1.344 117.045 115.700 0.001 0.000 2.566 265 S HA -0.049 4.421 4.470 -0.000 0.000 0.280 265 S C -0.122 174.451 174.600 -0.044 0.000 1.343 265 S CA -0.177 57.936 58.200 -0.144 0.000 1.036 265 S CB 0.054 63.166 63.200 -0.148 0.000 0.866 265 S HN 0.329 nan 8.310 nan 0.000 0.526 266 H N 0.875 119.881 119.070 -0.107 0.000 2.151 266 H HA -0.250 4.306 4.556 -0.000 0.000 0.329 266 H C 1.464 176.883 175.328 0.152 0.000 0.945 266 H CA 0.908 56.948 56.048 -0.014 0.000 1.093 266 H CB -1.827 27.896 29.762 -0.065 0.000 1.568 266 H HN 1.188 nan 8.280 nan 0.000 0.360 267 G N -1.374 107.459 108.800 0.055 0.000 2.176 267 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.253 267 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.253 267 G C 0.924 175.665 174.900 -0.264 0.000 0.979 267 G CA 0.834 45.890 45.100 -0.073 0.000 0.641 267 G HN 1.610 nan 8.290 nan 0.000 0.530 268 G N -0.932 107.838 108.800 -0.050 0.000 2.806 268 G HA2 0.409 4.369 3.960 -0.000 0.000 0.236 268 G HA3 0.409 4.369 3.960 -0.000 0.000 0.236 268 G C 1.656 176.293 174.900 -0.438 0.000 1.387 268 G CA 1.395 46.405 45.100 -0.150 0.000 0.884 268 G HN 2.530 nan 8.290 nan 0.000 0.560 269 G N -2.541 106.059 108.800 -0.333 0.000 2.143 269 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.249 269 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.249 269 G C 0.344 175.092 174.900 -0.253 0.000 0.981 269 G CA 0.977 45.889 45.100 -0.314 0.000 0.665 269 G HN 1.458 nan 8.290 nan 0.000 0.528 270 W N 1.130 122.418 121.300 -0.021 0.000 2.335 270 W HA 0.562 5.222 4.660 -0.000 0.000 0.306 270 W C 0.519 177.023 176.519 -0.025 0.000 1.216 270 W CA -0.440 56.912 57.345 0.012 0.000 1.237 270 W CB 1.107 30.560 29.460 -0.013 0.000 1.243 270 W HN 0.024 nan 8.180 nan 0.000 0.493 271 T N 3.725 118.367 114.554 0.146 0.000 2.727 271 T HA 0.192 4.542 4.350 -0.000 0.000 0.298 271 T C 0.112 174.857 174.700 0.075 0.000 0.942 271 T CA -0.579 61.503 62.100 -0.029 0.000 0.997 271 T CB 0.269 68.921 68.868 -0.359 0.000 0.917 271 T HN 0.049 nan 8.240 nan 0.000 0.487 272 V N 5.166 125.162 119.914 0.136 0.000 2.479 272 V HA 0.037 4.157 4.120 -0.000 0.000 0.281 272 V C 1.215 177.314 176.094 0.009 0.000 1.031 272 V CA 0.205 62.540 62.300 0.058 0.000 1.038 272 V CB 0.936 32.833 31.823 0.123 0.000 0.981 272 V HN 0.810 nan 8.190 nan 0.000 0.478 273 V N 3.418 123.225 119.914 -0.179 0.000 3.431 273 V HA 0.187 4.307 4.120 -0.000 0.000 0.253 273 V C 0.453 176.239 176.094 -0.513 0.000 1.184 273 V CA 0.719 62.847 62.300 -0.287 0.000 1.104 273 V CB 0.339 31.959 31.823 -0.338 0.000 0.799 273 V HN 0.897 nan 8.190 nan 0.000 0.462 274 Q N 0.850 120.371 119.800 -0.465 0.000 2.391 274 Q HA 0.393 4.732 4.340 -0.000 0.000 0.279 274 Q C -2.166 173.620 176.000 -0.357 0.000 1.028 274 Q CA -0.334 55.278 55.803 -0.319 0.000 0.836 274 Q CB 2.639 31.464 28.738 0.145 0.000 1.414 274 Q HN 0.366 nan 8.270 nan 0.000 0.397 275 N N 1.656 120.162 118.700 -0.323 0.000 2.600 275 N HA 0.372 5.112 4.740 -0.000 0.000 0.272 275 N C -1.828 173.591 175.510 -0.152 0.000 1.095 275 N CA -0.337 52.542 53.050 -0.285 0.000 0.993 275 N CB 1.130 39.348 38.487 -0.448 0.000 1.603 275 N HN 0.451 nan 8.380 nan 0.000 0.526 276 R N 2.437 122.850 120.500 -0.144 0.000 2.664 276 R HA 0.696 5.036 4.340 -0.000 0.000 0.286 276 R C -0.367 175.877 176.300 -0.093 0.000 0.967 276 R CA -0.744 55.276 56.100 -0.133 0.000 0.933 276 R CB 1.363 31.605 30.300 -0.098 0.000 1.146 276 R HN 0.391 nan 8.270 nan 0.000 0.468 277 V N 0.244 120.072 119.914 -0.143 0.000 4.472 277 V HA 0.044 4.163 4.120 -0.000 0.000 0.397 277 V C -1.919 174.058 176.094 -0.196 0.000 1.823 277 V CA 0.479 62.706 62.300 -0.120 0.000 1.781 277 V CB 0.147 31.910 31.823 -0.099 0.000 1.044 277 V HN 1.021 nan 8.190 nan 0.000 0.401 278 D N -1.170 118.910 120.400 -0.534 0.000 2.575 278 D HA 0.291 4.931 4.640 -0.000 0.000 0.214 278 D C 0.291 176.177 176.300 -0.690 0.000 1.100 278 D CA 0.210 53.908 54.000 -0.503 0.000 0.790 278 D CB 0.337 41.116 40.800 -0.035 0.000 2.767 278 D HN 0.152 nan 8.370 nan 0.000 0.474 279 G N 0.487 108.864 108.800 -0.704 0.000 3.211 279 G HA2 0.187 4.147 3.960 -0.000 0.000 0.235 279 G HA3 0.187 4.147 3.960 -0.000 0.000 0.235 279 G C 1.008 175.897 174.900 -0.018 0.000 1.032 279 G CA 0.331 45.269 45.100 -0.270 0.000 1.819 279 G HN 0.650 nan 8.290 nan 0.000 0.590 280 S N -1.051 114.658 115.700 0.014 0.000 2.561 280 S HA 0.198 4.668 4.470 -0.000 0.000 0.225 280 S C 0.931 175.637 174.600 0.177 0.000 0.977 280 S CA 0.156 58.429 58.200 0.123 0.000 0.926 280 S CB 0.261 63.587 63.200 0.209 0.000 0.769 280 S HN 0.150 nan 8.310 nan 0.000 0.533 281 S N 1.880 117.715 115.700 0.226 0.000 2.541 281 S HA 0.487 4.957 4.470 -0.000 0.000 0.280 281 S C -1.047 173.735 174.600 0.304 0.000 1.112 281 S CA -0.879 57.468 58.200 0.246 0.000 0.925 281 S CB 1.493 64.859 63.200 0.278 0.000 1.067 281 S HN 0.435 nan 8.310 nan 0.000 0.479 282 N N 0.729 119.491 118.700 0.103 0.000 2.488 282 N HA 0.323 5.063 4.740 -0.000 0.000 0.274 282 N C -0.621 174.842 175.510 -0.080 0.000 1.111 282 N CA -0.374 52.707 53.050 0.051 0.000 0.974 282 N CB 0.093 38.517 38.487 -0.105 0.000 1.089 282 N HN 0.500 nan 8.380 nan 0.000 0.465 283 F N 1.157 121.082 119.950 -0.042 0.000 2.678 283 F HA 0.377 4.904 4.527 -0.000 0.000 0.305 283 F C 1.378 177.147 175.800 -0.052 0.000 1.090 283 F CA -0.315 57.700 58.000 0.027 0.000 1.272 283 F CB 0.065 39.207 39.000 0.235 0.000 1.060 283 F HN 0.590 nan 8.300 nan 0.000 0.576 284 A N 1.746 124.555 122.820 -0.018 0.000 3.077 284 A HA 0.351 4.671 4.320 -0.000 0.000 0.255 284 A C 0.325 177.695 177.584 -0.357 0.000 1.728 284 A CA -0.258 51.718 52.037 -0.102 0.000 1.383 284 A CB -0.766 18.149 19.000 -0.141 0.000 1.097 284 A HN -0.044 nan 8.150 nan 0.000 0.634 285 R N 1.032 121.361 120.500 -0.285 0.000 2.732 285 R HA 0.393 4.732 4.340 -0.000 0.000 0.278 285 R C -0.580 175.746 176.300 0.043 0.000 0.976 285 R CA -0.809 55.055 56.100 -0.392 0.000 0.963 285 R CB 0.750 30.499 30.300 -0.917 0.000 1.150 285 R HN 0.630 nan 8.270 nan 0.000 0.478 286 D N 0.122 120.581 120.400 0.099 0.000 2.372 286 D HA -0.123 4.517 4.640 -0.000 0.000 0.243 286 D C 0.956 177.501 176.300 0.410 0.000 1.297 286 D CA -0.451 53.782 54.000 0.388 0.000 0.958 286 D CB 0.619 41.643 40.800 0.372 0.000 1.114 286 D HN 0.536 nan 8.370 nan 0.000 0.496 287 W N 0.655 122.117 121.300 0.270 0.000 2.358 287 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 287 W C 1.309 177.947 176.519 0.198 0.000 1.208 287 W CA 1.664 59.155 57.345 0.244 0.000 1.274 287 W CB -0.436 29.143 29.460 0.199 0.000 1.138 287 W HN 0.491 nan 8.180 nan 0.000 0.515 288 N N -0.650 118.248 118.700 0.329 0.000 2.120 288 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 288 N C 1.673 177.225 175.510 0.069 0.000 1.024 288 N CA 2.599 55.761 53.050 0.186 0.000 0.852 288 N CB -0.531 38.065 38.487 0.183 0.000 1.003 288 N HN -0.067 nan 8.380 nan 0.000 0.424 289 T N -0.300 114.291 114.554 0.062 0.000 2.777 289 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 289 T C 1.396 176.134 174.700 0.063 0.000 1.040 289 T CA 0.973 63.073 62.100 0.001 0.000 1.141 289 T CB -0.368 68.406 68.868 -0.157 0.000 0.868 289 T HN 0.263 nan 8.240 nan 0.000 0.444 290 Y N 1.408 121.696 120.300 -0.021 0.000 2.421 290 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 290 Y C 2.427 178.220 175.900 -0.178 0.000 1.136 290 Y CA 0.832 58.883 58.100 -0.082 0.000 1.255 290 Y CB -0.036 38.208 38.460 -0.360 0.000 0.991 290 Y HN 0.093 nan 8.280 nan 0.000 0.552 291 K N -0.275 120.027 120.400 -0.164 0.000 2.076 291 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 291 K C 2.172 178.708 176.600 -0.106 0.000 1.051 291 K CA 1.008 57.145 56.287 -0.250 0.000 0.949 291 K CB -0.128 32.243 32.500 -0.216 0.000 0.726 291 K HN 0.196 nan 8.250 nan 0.000 0.443 292 A N 0.814 123.613 122.820 -0.035 0.000 1.930 292 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 292 A C 0.272 177.824 177.584 -0.053 0.000 1.176 292 A CA 1.169 53.185 52.037 -0.036 0.000 0.632 292 A CB -0.083 18.913 19.000 -0.007 0.000 0.819 292 A HN 0.603 nan 8.150 nan 0.000 0.445 293 E N -2.898 117.318 120.200 0.027 0.000 6.068 293 E HA 0.075 4.425 4.350 -0.000 0.000 0.553 293 E C -1.427 175.218 176.600 0.073 0.000 1.217 293 E CA 0.344 56.734 56.400 -0.016 0.000 3.042 293 E CB -1.005 28.604 29.700 -0.153 0.000 0.783 293 E HN 0.954 nan 8.360 nan 0.000 0.262 294 F N 0.269 120.164 119.950 -0.091 0.000 2.719 294 F HA 0.778 5.305 4.527 0.000 0.000 0.309 294 F C 0.057 175.779 175.800 -0.130 0.000 1.138 294 F CA 0.408 58.310 58.000 -0.163 0.000 0.943 294 F CB 1.107 39.936 39.000 -0.285 0.000 1.304 294 F HN 1.069 nan 8.300 nan 0.000 0.445 295 G N 1.645 110.531 108.800 0.144 0.000 2.549 295 G HA2 0.058 4.018 3.960 -0.000 0.000 0.404 295 G HA3 0.058 4.018 3.960 -0.000 0.000 0.404 295 G C -2.140 172.754 174.900 -0.009 0.000 1.292 295 G CA -0.888 44.264 45.100 0.086 0.000 0.935 295 G HN 0.980 nan 8.290 nan 0.000 0.512 296 N N -0.081 118.602 118.700 -0.029 0.000 2.392 296 N HA 0.495 5.235 4.740 -0.000 0.000 0.283 296 N C 1.173 176.531 175.510 -0.254 0.000 1.003 296 N CA -0.710 52.208 53.050 -0.219 0.000 0.892 296 N CB 1.701 39.933 38.487 -0.425 0.000 1.193 296 N HN 0.333 nan 8.380 nan 0.000 0.487 297 I N 1.514 121.839 120.570 -0.409 0.000 2.202 297 I HA -0.045 4.125 4.170 -0.000 0.000 0.242 297 I C 1.029 177.088 176.117 -0.095 0.000 1.091 297 I CA 1.092 62.106 61.300 -0.476 0.000 1.368 297 I CB -0.247 37.446 38.000 -0.511 0.000 1.058 297 I HN 0.653 nan 8.210 nan 0.000 0.410 298 A N -1.973 120.710 122.820 -0.229 0.000 2.601 298 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 298 A C -1.512 175.870 177.584 -0.336 0.000 1.075 298 A CA -0.563 51.385 52.037 -0.148 0.000 0.671 298 A CB 0.439 19.549 19.000 0.183 0.000 1.277 298 A HN -0.080 nan 8.150 nan 0.000 0.417 299 F N 0.144 120.155 119.950 0.101 0.000 2.556 299 F HA 0.632 5.159 4.527 -0.000 0.000 0.327 299 F C 1.212 177.046 175.800 0.058 0.000 1.059 299 F CA -0.291 57.747 58.000 0.064 0.000 0.953 299 F CB 1.774 40.807 39.000 0.055 0.000 1.227 299 F HN 0.798 nan 8.300 nan 0.000 0.478 300 G N 1.221 110.175 108.800 0.257 0.000 2.313 300 G HA2 0.053 4.013 3.960 -0.000 0.000 0.250 300 G HA3 0.053 4.013 3.960 -0.000 0.000 0.250 300 G C 0.667 175.641 174.900 0.123 0.000 1.281 300 G CA -0.479 44.705 45.100 0.141 0.000 0.917 300 G HN 0.766 nan 8.290 nan 0.000 0.501 301 N N 1.942 120.700 118.700 0.095 0.000 2.521 301 N HA 0.094 4.834 4.740 -0.000 0.000 0.188 301 N C 1.424 176.967 175.510 0.055 0.000 1.146 301 N CA 1.047 54.145 53.050 0.081 0.000 0.893 301 N CB 0.284 38.814 38.487 0.071 0.000 0.975 301 N HN 0.985 nan 8.380 nan 0.000 0.451 302 G N 0.296 109.124 108.800 0.048 0.000 2.561 302 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.203 302 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.203 302 G C 0.924 175.840 174.900 0.025 0.000 1.101 302 G CA 0.237 45.357 45.100 0.033 0.000 0.711 302 G HN 0.327 nan 8.290 nan 0.000 0.511 303 K N 0.522 120.936 120.400 0.024 0.000 2.051 303 K HA 0.470 4.790 4.320 -0.000 0.000 0.212 303 K C 1.232 177.841 176.600 0.015 0.000 1.032 303 K CA 1.457 57.753 56.287 0.015 0.000 0.982 303 K CB -0.661 31.845 32.500 0.010 0.000 1.002 303 K HN 0.429 nan 8.250 nan 0.000 0.452 304 S N -0.020 115.687 115.700 0.011 0.000 2.883 304 S HA 0.212 4.682 4.470 -0.000 0.000 0.227 304 S C -0.310 174.290 174.600 -0.001 0.000 0.779 304 S CA -0.480 57.726 58.200 0.010 0.000 1.232 304 S CB 0.211 63.412 63.200 0.002 0.000 1.314 304 S HN 0.365 nan 8.310 nan 0.000 0.554 305 I N -0.897 119.673 120.570 -0.000 0.000 2.330 305 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 305 I C -0.132 175.986 176.117 0.001 0.000 1.001 305 I CA -0.678 60.608 61.300 -0.023 0.000 1.193 305 I CB 0.986 38.966 38.000 -0.032 0.000 1.345 305 I HN -0.022 nan 8.210 nan 0.000 0.461 306 c N 6.390 124.979 118.600 -0.019 0.000 2.485 306 c HA 0.141 4.711 4.570 -0.000 0.000 0.408 306 c C 1.373 175.481 174.090 0.030 0.000 1.034 306 c CA -0.243 56.099 56.329 0.022 0.000 1.267 306 c CB -2.148 40.357 42.510 -0.009 0.000 1.703 306 c HN 0.911 nan 8.230 nan 0.000 0.530 307 N N 0.858 119.620 118.700 0.103 0.000 2.177 307 N HA 0.181 4.921 4.740 -0.000 0.000 0.218 307 N C -0.278 175.440 175.510 0.348 0.000 1.182 307 N CA -0.015 53.140 53.050 0.174 0.000 0.882 307 N CB -0.029 38.516 38.487 0.098 0.000 1.052 307 N HN 0.538 nan 8.380 nan 0.000 0.519 308 I N 2.623 123.379 120.570 0.310 0.000 2.310 308 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 308 I C -2.141 174.135 176.117 0.264 0.000 1.073 308 I CA -2.361 59.104 61.300 0.276 0.000 1.216 308 I CB 0.996 39.158 38.000 0.269 0.000 1.415 308 I HN -0.108 nan 8.210 nan 0.000 0.480 309 P HA 0.010 nan 4.420 nan 0.000 0.265 309 P C 0.018 177.275 177.300 -0.072 0.000 1.187 309 P CA 0.283 63.210 63.100 -0.289 0.000 0.766 309 P CB 1.120 32.269 31.700 -0.918 0.000 0.820 310 G N 2.066 110.813 108.800 -0.088 0.000 2.820 310 G HA2 0.337 4.297 3.960 -0.000 0.000 0.291 310 G HA3 0.337 4.297 3.960 -0.000 0.000 0.291 310 G C -0.840 174.100 174.900 0.067 0.000 1.323 310 G CA -0.628 44.438 45.100 -0.057 0.000 1.055 310 G HN 0.439 nan 8.290 nan 0.000 0.520 311 E N 0.116 120.400 120.200 0.140 0.000 2.194 311 E HA 0.409 4.759 4.350 -0.000 0.000 0.284 311 E C -1.282 175.485 176.600 0.278 0.000 1.035 311 E CA -0.014 56.516 56.400 0.216 0.000 0.836 311 E CB 1.298 31.191 29.700 0.321 0.000 1.070 311 E HN 0.520 nan 8.360 nan 0.000 0.401 312 Y N 0.158 120.529 120.300 0.118 0.000 2.713 312 Y HA 0.480 5.030 4.550 -0.000 0.000 0.335 312 Y C -1.892 173.903 175.900 -0.176 0.000 1.222 312 Y CA -1.386 56.620 58.100 -0.156 0.000 1.061 312 Y CB 1.297 39.640 38.460 -0.195 0.000 1.314 312 Y HN 0.535 nan 8.280 nan 0.000 0.453 313 W N 5.443 126.372 121.300 -0.618 0.000 2.517 313 W HA 0.503 5.163 4.660 0.000 0.000 0.301 313 W C -1.791 174.551 176.519 -0.295 0.000 1.002 313 W CA -1.081 55.922 57.345 -0.571 0.000 1.415 313 W CB 1.615 30.411 29.460 -1.107 0.000 1.275 313 W HN 0.832 nan 8.180 nan 0.000 0.413 314 L N 5.339 126.400 121.223 -0.269 0.000 2.559 314 L HA 0.256 4.596 4.340 -0.000 0.000 0.282 314 L C 1.210 177.763 176.870 -0.529 0.000 1.232 314 L CA 1.198 55.872 54.840 -0.277 0.000 0.885 314 L CB 0.446 42.391 42.059 -0.191 0.000 1.131 314 L HN 0.528 nan 8.230 nan 0.000 0.498 315 G N 3.465 112.069 108.800 -0.327 0.000 2.321 315 G HA2 0.051 4.011 3.960 -0.000 0.000 0.237 315 G HA3 0.051 4.011 3.960 -0.000 0.000 0.237 315 G C 0.840 175.587 174.900 -0.255 0.000 1.282 315 G CA 0.238 45.215 45.100 -0.206 0.000 0.886 315 G HN 0.886 nan 8.290 nan 0.000 0.528 316 T N 2.052 116.536 114.554 -0.117 0.000 2.665 316 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 316 T C 2.454 176.885 174.700 -0.450 0.000 1.035 316 T CA 1.791 63.690 62.100 -0.335 0.000 1.151 316 T CB -0.140 68.248 68.868 -0.799 0.000 0.862 316 T HN 0.531 nan 8.240 nan 0.000 0.438 317 K N 0.866 121.008 120.400 -0.430 0.000 2.103 317 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 317 K C 2.302 178.907 176.600 0.009 0.000 1.048 317 K CA 1.622 57.828 56.287 -0.135 0.000 0.930 317 K CB -0.848 31.646 32.500 -0.010 0.000 0.716 317 K HN 0.276 nan 8.250 nan 0.000 0.444 318 T N 0.006 114.499 114.554 -0.102 0.000 2.737 318 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 318 T C 1.775 176.477 174.700 0.004 0.000 1.038 318 T CA 1.482 63.523 62.100 -0.099 0.000 1.144 318 T CB -0.255 68.412 68.868 -0.336 0.000 0.866 318 T HN -0.008 nan 8.240 nan 0.000 0.434 319 V N 1.835 121.725 119.914 -0.039 0.000 2.287 319 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 319 V C 2.395 178.585 176.094 0.160 0.000 1.053 319 V CA 2.025 64.361 62.300 0.060 0.000 1.027 319 V CB -0.873 30.976 31.823 0.044 0.000 0.646 319 V HN 0.639 nan 8.190 nan 0.000 0.447 320 H N 0.306 119.421 119.070 0.075 0.000 2.290 320 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 320 H C 2.376 177.801 175.328 0.162 0.000 1.087 320 H CA 2.137 58.281 56.048 0.160 0.000 1.291 320 H CB -0.096 29.833 29.762 0.279 0.000 1.369 320 H HN 0.374 nan 8.280 nan 0.000 0.492 321 Q N 0.848 120.810 119.800 0.270 0.000 2.135 321 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 321 Q C 2.843 178.908 176.000 0.109 0.000 0.981 321 Q CA 0.867 56.791 55.803 0.202 0.000 0.856 321 Q CB -0.611 28.287 28.738 0.267 0.000 0.902 321 Q HN 0.522 nan 8.270 nan 0.000 0.425 322 L N 0.796 122.098 121.223 0.132 0.000 2.013 322 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 322 L C 2.365 179.310 176.870 0.126 0.000 1.073 322 L CA 2.046 56.977 54.840 0.152 0.000 0.753 322 L CB -0.454 41.709 42.059 0.174 0.000 0.890 322 L HN 0.398 nan 8.230 nan 0.000 0.432 323 T N -4.184 110.417 114.554 0.079 0.000 3.067 323 T HA -0.131 4.219 4.350 -0.000 0.000 0.261 323 T C 1.868 176.540 174.700 -0.047 0.000 1.110 323 T CA 0.311 62.442 62.100 0.053 0.000 1.113 323 T CB -0.022 68.875 68.868 0.049 0.000 0.917 323 T HN 0.158 nan 8.240 nan 0.000 0.499 324 K N 1.212 121.529 120.400 -0.139 0.000 2.103 324 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 324 K C 2.416 178.978 176.600 -0.063 0.000 1.052 324 K CA 1.095 57.290 56.287 -0.152 0.000 0.945 324 K CB -0.299 32.074 32.500 -0.212 0.000 0.722 324 K HN 0.545 nan 8.250 nan 0.000 0.443 325 Q N -0.672 119.135 119.800 0.011 0.000 2.096 325 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 325 Q C -0.282 175.762 176.000 0.073 0.000 0.982 325 Q CA 1.355 57.193 55.803 0.059 0.000 0.850 325 Q CB 0.235 29.042 28.738 0.116 0.000 0.901 325 Q HN 0.264 nan 8.270 nan 0.000 0.422 326 H N -0.658 118.423 119.070 0.019 0.000 3.351 326 H HA 0.044 4.600 4.556 -0.000 0.000 0.334 326 H C -1.220 174.121 175.328 0.023 0.000 1.557 326 H CA -0.183 55.872 56.048 0.011 0.000 1.622 326 H CB 0.633 30.396 29.762 0.001 0.000 2.460 326 H HN 0.127 nan 8.280 nan 0.000 0.344 327 T N 4.453 119.071 114.554 0.106 0.000 2.772 327 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 327 T C 0.691 175.484 174.700 0.154 0.000 1.025 327 T CA 0.608 62.779 62.100 0.119 0.000 1.139 327 T CB 0.373 69.298 68.868 0.095 0.000 1.053 327 T HN 0.338 nan 8.240 nan 0.000 0.483 328 Q N 1.631 121.549 119.800 0.198 0.000 2.333 328 Q HA 0.429 4.769 4.340 -0.000 0.000 0.266 328 Q C -0.089 176.067 176.000 0.260 0.000 1.053 328 Q CA -0.920 55.005 55.803 0.203 0.000 0.890 328 Q CB 1.700 30.604 28.738 0.275 0.000 1.337 328 Q HN 0.824 nan 8.270 nan 0.000 0.474 329 Q N -0.805 119.122 119.800 0.212 0.000 2.333 329 Q HA 0.695 5.035 4.340 -0.000 0.000 0.267 329 Q C -0.950 175.244 176.000 0.324 0.000 1.012 329 Q CA -0.707 55.262 55.803 0.275 0.000 0.824 329 Q CB 2.159 31.018 28.738 0.203 0.000 1.290 329 Q HN 0.315 nan 8.270 nan 0.000 0.449 330 V N 3.980 124.060 119.914 0.277 0.000 2.834 330 V HA 0.730 4.850 4.120 -0.000 0.000 0.313 330 V C -1.338 174.829 176.094 0.122 0.000 1.060 330 V CA -0.842 61.476 62.300 0.030 0.000 0.989 330 V CB 1.790 33.390 31.823 -0.372 0.000 1.041 330 V HN 0.808 nan 8.190 nan 0.000 0.459 331 L N 5.408 126.502 121.223 -0.216 0.000 2.516 331 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 331 L C -1.840 174.822 176.870 -0.347 0.000 0.957 331 L CA -0.077 54.552 54.840 -0.352 0.000 0.860 331 L CB 1.778 43.149 42.059 -1.147 0.000 1.265 331 L HN 0.519 nan 8.230 nan 0.000 0.403 332 F N 2.631 122.451 119.950 -0.217 0.000 2.404 332 F HA 0.534 5.061 4.527 -0.000 0.000 0.354 332 F C -0.174 175.445 175.800 -0.301 0.000 1.122 332 F CA -0.347 57.516 58.000 -0.229 0.000 1.080 332 F CB 1.358 40.224 39.000 -0.222 0.000 1.131 332 F HN 0.483 nan 8.300 nan 0.000 0.471 333 D N 4.787 125.112 120.400 -0.125 0.000 2.425 333 D HA 0.498 5.138 4.640 -0.000 0.000 0.240 333 D C -0.378 175.825 176.300 -0.162 0.000 1.080 333 D CA -0.339 53.601 54.000 -0.100 0.000 0.836 333 D CB 1.193 41.948 40.800 -0.074 0.000 1.125 333 D HN 0.407 nan 8.370 nan 0.000 0.525 334 M N -0.567 118.877 119.600 -0.261 0.000 2.591 334 M HA 0.789 5.269 4.480 -0.000 0.000 0.306 334 M C -1.087 175.089 176.300 -0.207 0.000 1.190 334 M CA -0.747 54.420 55.300 -0.222 0.000 0.889 334 M CB 2.300 34.741 32.600 -0.264 0.000 1.728 334 M HN 0.007 nan 8.290 nan 0.000 0.458 335 S N 1.265 116.936 115.700 -0.049 0.000 2.547 335 S HA 0.458 4.928 4.470 -0.000 0.000 0.281 335 S C -1.234 173.462 174.600 0.161 0.000 1.118 335 S CA -0.868 57.349 58.200 0.029 0.000 0.947 335 S CB 1.821 64.982 63.200 -0.066 0.000 1.053 335 S HN 0.841 nan 8.310 nan 0.000 0.482 336 D N 0.309 120.920 120.400 0.351 0.000 2.451 336 D HA 0.152 4.791 4.640 -0.000 0.000 0.259 336 D C -0.289 176.094 176.300 0.138 0.000 1.201 336 D CA -0.783 53.441 54.000 0.373 0.000 1.028 336 D CB 0.370 41.301 40.800 0.219 0.000 1.095 336 D HN 0.582 nan 8.370 nan 0.000 0.539 337 W N -0.621 120.798 121.300 0.198 0.000 3.387 337 W HA 0.250 4.910 4.660 0.000 0.000 0.403 337 W C 0.225 176.782 176.519 0.064 0.000 1.073 337 W CA -0.267 57.104 57.345 0.043 0.000 1.866 337 W CB -0.157 29.265 29.460 -0.064 0.000 0.981 337 W HN 0.388 nan 8.180 nan 0.000 0.802 338 E N -0.670 119.651 120.200 0.203 0.000 3.254 338 E HA 0.239 4.589 4.350 -0.000 0.000 0.184 338 E C 1.275 177.925 176.600 0.084 0.000 0.967 338 E CA 0.169 56.648 56.400 0.131 0.000 1.311 338 E CB 0.723 30.482 29.700 0.098 0.000 1.071 338 E HN 0.132 nan 8.360 nan 0.000 0.456 339 G N 1.091 109.931 108.800 0.068 0.000 2.155 339 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 339 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 339 G C 0.278 175.217 174.900 0.064 0.000 0.983 339 G CA 0.702 45.832 45.100 0.050 0.000 0.676 339 G HN 0.292 nan 8.290 nan 0.000 0.528 340 S N -0.535 115.233 115.700 0.113 0.000 2.578 340 S HA 0.853 5.323 4.470 -0.000 0.000 0.301 340 S C -0.071 174.636 174.600 0.179 0.000 1.091 340 S CA -0.134 58.167 58.200 0.168 0.000 1.032 340 S CB 2.133 65.492 63.200 0.266 0.000 1.064 340 S HN 0.655 nan 8.310 nan 0.000 0.508 341 S N 1.003 116.698 115.700 -0.008 0.000 2.543 341 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 341 S C -0.580 173.611 174.600 -0.683 0.000 1.148 341 S CA -0.834 57.203 58.200 -0.272 0.000 0.914 341 S CB 1.503 64.599 63.200 -0.173 0.000 1.096 341 S HN 0.696 nan 8.310 nan 0.000 0.471 342 V N 0.435 119.726 119.914 -1.039 0.000 3.158 342 V HA 0.826 4.946 4.120 -0.000 0.000 0.315 342 V C -1.483 173.968 176.094 -1.070 0.000 1.148 342 V CA -0.898 60.655 62.300 -1.245 0.000 1.042 342 V CB 0.872 31.854 31.823 -1.401 0.000 1.101 342 V HN 0.911 nan 8.190 nan 0.000 0.448 343 Y N -0.379 119.682 120.300 -0.397 0.000 2.693 343 Y HA 0.936 5.486 4.550 -0.000 0.000 0.331 343 Y C 0.110 175.824 175.900 -0.310 0.000 1.092 343 Y CA -0.801 57.095 58.100 -0.340 0.000 1.131 343 Y CB 2.283 40.564 38.460 -0.298 0.000 1.318 343 Y HN 1.091 nan 8.280 nan 0.000 0.510 344 A N 1.609 124.401 122.820 -0.046 0.000 2.411 344 A HA 0.370 4.690 4.320 -0.000 0.000 0.303 344 A C -1.626 176.037 177.584 0.132 0.000 1.038 344 A CA -0.861 51.206 52.037 0.050 0.000 1.011 344 A CB 0.185 19.321 19.000 0.227 0.000 1.505 344 A HN 0.650 nan 8.150 nan 0.000 0.380 345 Q N 1.263 120.996 119.800 -0.112 0.000 2.387 345 Q HA 0.822 5.162 4.340 -0.000 0.000 0.273 345 Q C -1.574 174.378 176.000 -0.080 0.000 1.089 345 Q CA -0.854 54.977 55.803 0.048 0.000 0.824 345 Q CB 1.983 30.665 28.738 -0.093 0.000 1.367 345 Q HN 0.596 nan 8.270 nan 0.000 0.443 346 Y N -0.035 120.393 120.300 0.214 0.000 2.364 346 Y HA 0.485 5.035 4.550 -0.000 0.000 0.340 346 Y C 0.823 176.844 175.900 0.202 0.000 0.975 346 Y CA -0.756 57.483 58.100 0.231 0.000 1.089 346 Y CB 2.098 40.750 38.460 0.321 0.000 1.192 346 Y HN 0.936 nan 8.280 nan 0.000 0.454 347 A N 1.930 124.893 122.820 0.238 0.000 2.070 347 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 347 A C 0.942 178.654 177.584 0.214 0.000 1.159 347 A CA 1.427 53.572 52.037 0.180 0.000 0.656 347 A CB -0.110 18.955 19.000 0.109 0.000 0.800 347 A HN 0.421 nan 8.150 nan 0.000 0.453 348 S N -1.724 114.145 115.700 0.282 0.000 2.571 348 S HA 0.626 5.096 4.470 -0.000 0.000 0.284 348 S C -1.487 173.327 174.600 0.357 0.000 1.128 348 S CA -0.537 57.819 58.200 0.260 0.000 0.970 348 S CB 0.850 64.156 63.200 0.177 0.000 1.039 348 S HN 0.415 nan 8.310 nan 0.000 0.485 349 F N 5.478 125.516 119.950 0.147 0.000 2.547 349 F HA 0.774 5.300 4.527 -0.000 0.000 0.316 349 F C -0.515 175.340 175.800 0.093 0.000 1.121 349 F CA -0.504 57.566 58.000 0.117 0.000 0.911 349 F CB 1.358 40.436 39.000 0.130 0.000 1.179 349 F HN 0.745 nan 8.300 nan 0.000 0.443 350 R N 7.402 127.596 120.500 -0.510 0.000 2.808 350 R HA 0.453 4.793 4.340 -0.000 0.000 0.254 350 R C -3.738 172.385 176.300 -0.295 0.000 1.145 350 R CA -1.255 54.667 56.100 -0.298 0.000 1.066 350 R CB 2.727 33.005 30.300 -0.037 0.000 1.268 350 R HN 0.393 nan 8.270 nan 0.000 0.447 351 P HA 0.332 nan 4.420 nan 0.000 0.305 351 P C -1.070 176.407 177.300 0.295 0.000 1.390 351 P CA -0.610 62.492 63.100 0.004 0.000 1.054 351 P CB 2.268 34.014 31.700 0.076 0.000 1.335 352 E N 1.503 121.902 120.200 0.332 0.000 2.397 352 E HA 0.097 4.447 4.350 -0.000 0.000 0.254 352 E C 0.358 177.228 176.600 0.450 0.000 1.231 352 E CA 0.117 56.746 56.400 0.383 0.000 0.954 352 E CB 0.396 30.265 29.700 0.282 0.000 1.024 352 E HN 0.550 nan 8.360 nan 0.000 0.481 353 N N -0.490 118.348 118.700 0.230 0.000 2.326 353 N HA -0.109 4.631 4.740 -0.000 0.000 0.239 353 N C 0.838 176.025 175.510 -0.538 0.000 1.301 353 N CA 0.200 53.045 53.050 -0.343 0.000 0.909 353 N CB 0.350 38.737 38.487 -0.166 0.000 1.156 353 N HN 0.567 nan 8.380 nan 0.000 0.462 354 E N -0.180 119.472 120.200 -0.913 0.000 2.097 354 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 354 E C 1.749 178.145 176.600 -0.341 0.000 1.000 354 E CA 1.524 57.311 56.400 -1.021 0.000 0.804 354 E CB -0.481 28.905 29.700 -0.523 0.000 0.740 354 E HN 0.703 nan 8.360 nan 0.000 0.454 355 A N 0.488 123.188 122.820 -0.200 0.000 2.032 355 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 355 A C 1.831 179.374 177.584 -0.068 0.000 1.165 355 A CA 1.446 53.426 52.037 -0.094 0.000 0.645 355 A CB -0.211 18.758 19.000 -0.052 0.000 0.807 355 A HN 0.286 nan 8.150 nan 0.000 0.453 356 Q N -1.384 118.374 119.800 -0.069 0.000 2.189 356 Q HA 0.265 4.605 4.340 -0.000 0.000 0.221 356 Q C 0.899 176.927 176.000 0.047 0.000 0.848 356 Q CA 0.475 56.282 55.803 0.007 0.000 1.007 356 Q CB -0.080 28.694 28.738 0.061 0.000 1.116 356 Q HN 0.880 nan 8.270 nan 0.000 0.481 357 G N 1.207 110.029 108.800 0.036 0.000 2.225 357 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 357 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 357 G C -0.138 175.031 174.900 0.449 0.000 1.024 357 G CA 0.354 45.620 45.100 0.277 0.000 0.784 357 G HN 0.445 nan 8.290 nan 0.000 0.507 358 Y N -2.243 118.254 120.300 0.329 0.000 3.225 358 Y HA -0.262 4.288 4.550 -0.000 0.000 0.211 358 Y C 1.412 177.548 175.900 0.394 0.000 1.223 358 Y CA 1.104 59.404 58.100 0.333 0.000 1.284 358 Y CB -1.655 36.980 38.460 0.292 0.000 1.367 358 Y HN 0.831 nan 8.280 nan 0.000 0.566 359 R N 1.083 121.756 120.500 0.287 0.000 2.494 359 R HA 0.159 4.499 4.340 -0.000 0.000 0.291 359 R C 0.323 176.423 176.300 -0.332 0.000 0.953 359 R CA -0.332 55.771 56.100 0.004 0.000 1.098 359 R CB 0.213 30.415 30.300 -0.163 0.000 0.911 359 R HN 0.337 nan 8.270 nan 0.000 0.407 360 L N 5.940 126.768 121.223 -0.660 0.000 2.417 360 L HA 0.263 4.603 4.340 -0.000 0.000 0.268 360 L C -1.312 174.988 176.870 -0.950 0.000 1.158 360 L CA 0.295 54.521 54.840 -1.023 0.000 0.819 360 L CB 0.545 41.667 42.059 -1.561 0.000 1.112 360 L HN 0.674 nan 8.230 nan 0.000 0.458 361 W N 5.886 126.924 121.300 -0.436 0.000 2.534 361 W HA 0.519 5.179 4.660 0.000 0.000 0.292 361 W C -0.847 175.545 176.519 -0.212 0.000 1.027 361 W CA -0.952 56.245 57.345 -0.248 0.000 1.304 361 W CB 1.596 30.956 29.460 -0.166 0.000 1.187 361 W HN 0.587 nan 8.180 nan 0.000 0.356 362 V N -0.351 119.629 119.914 0.109 0.000 3.093 362 V HA 0.881 5.001 4.120 -0.000 0.000 0.320 362 V C -0.655 175.602 176.094 0.271 0.000 1.093 362 V CA -0.775 61.618 62.300 0.155 0.000 1.016 362 V CB 2.045 33.830 31.823 -0.062 0.000 1.096 362 V HN 0.296 nan 8.190 nan 0.000 0.452 363 E N 0.201 120.633 120.200 0.386 0.000 2.363 363 E HA 0.367 4.717 4.350 -0.000 0.000 0.281 363 E C -1.736 175.073 176.600 0.349 0.000 0.953 363 E CA -0.163 56.441 56.400 0.340 0.000 0.778 363 E CB 1.467 31.287 29.700 0.200 0.000 1.220 363 E HN 0.925 nan 8.360 nan 0.000 0.431 364 D N 2.535 123.094 120.400 0.264 0.000 4.161 364 D HA -0.253 4.387 4.640 -0.000 0.000 0.246 364 D C -1.016 175.294 176.300 0.016 0.000 1.064 364 D CA 0.562 54.647 54.000 0.142 0.000 1.187 364 D CB -1.215 39.644 40.800 0.097 0.000 0.871 364 D HN 0.426 nan 8.370 nan 0.000 0.413 365 Y N 1.351 121.539 120.300 -0.187 0.000 2.281 365 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 365 Y C 0.596 176.342 175.900 -0.258 0.000 1.304 365 Y CA 0.514 58.310 58.100 -0.506 0.000 1.465 365 Y CB 0.930 39.164 38.460 -0.377 0.000 1.350 365 Y HN 0.415 nan 8.280 nan 0.000 0.575 366 S N 1.321 116.087 115.700 -1.558 0.000 2.678 366 S HA 0.646 5.116 4.470 -0.000 0.000 0.290 366 S C -0.660 173.250 174.600 -1.150 0.000 1.047 366 S CA -0.440 57.129 58.200 -1.052 0.000 0.851 366 S CB 0.720 63.649 63.200 -0.451 0.000 1.058 366 S HN 2.037 nan 8.310 nan 0.000 0.451 367 G N 1.868 110.283 108.800 -0.642 0.000 2.331 367 G HA2 0.255 4.215 3.960 -0.000 0.000 0.402 367 G HA3 0.255 4.215 3.960 -0.000 0.000 0.402 367 G C -0.589 174.250 174.900 -0.101 0.000 1.275 367 G CA 0.122 45.040 45.100 -0.303 0.000 1.003 367 G HN 1.742 nan 8.290 nan 0.000 0.500 368 N N -0.857 117.801 118.700 -0.070 0.000 2.177 368 N HA 0.481 5.221 4.740 -0.000 0.000 0.218 368 N C 1.549 176.982 175.510 -0.128 0.000 1.182 368 N CA 1.381 54.394 53.050 -0.062 0.000 0.882 368 N CB 0.737 39.139 38.487 -0.141 0.000 1.052 368 N HN 1.067 nan 8.380 nan 0.000 0.519 369 A N 0.337 123.075 122.820 -0.136 0.000 1.984 369 A HA 0.593 4.913 4.320 -0.000 0.000 0.214 369 A C 1.089 178.844 177.584 0.286 0.000 1.173 369 A CA 0.706 52.596 52.037 -0.245 0.000 0.673 369 A CB -0.515 18.124 19.000 -0.602 0.000 0.830 369 A HN 0.680 nan 8.150 nan 0.000 0.453 370 G N -0.357 108.701 108.800 0.429 0.000 3.326 370 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.681 370 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.681 370 G C -0.559 174.305 174.900 -0.061 0.000 1.255 370 G CA -0.201 45.041 45.100 0.237 0.000 0.976 370 G HN 0.337 nan 8.290 nan 0.000 0.563 371 N N 1.304 119.438 118.700 -0.944 0.000 2.874 371 N HA 0.204 4.944 4.740 -0.000 0.000 0.316 371 N C 1.733 177.109 175.510 -0.224 0.000 1.205 371 N CA 0.851 53.344 53.050 -0.928 0.000 1.180 371 N CB 0.129 38.016 38.487 -0.999 0.000 1.450 371 N HN 0.940 nan 8.380 nan 0.000 0.528 372 A N 2.730 125.474 122.820 -0.127 0.000 1.969 372 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 372 A C 2.274 179.794 177.584 -0.107 0.000 1.169 372 A CA 0.650 52.513 52.037 -0.290 0.000 0.635 372 A CB -0.133 18.313 19.000 -0.923 0.000 0.810 372 A HN 0.583 nan 8.150 nan 0.000 0.445 373 L N -1.018 120.205 121.223 -0.001 0.000 2.005 373 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 373 L C 2.017 178.899 176.870 0.020 0.000 1.072 373 L CA 1.597 56.442 54.840 0.008 0.000 0.744 373 L CB -0.534 41.331 42.059 -0.323 0.000 0.895 373 L HN 0.586 nan 8.230 nan 0.000 0.433 374 L N -4.488 116.793 121.223 0.097 0.000 2.808 374 L HA 0.294 4.634 4.340 -0.000 0.000 0.246 374 L C 1.379 178.277 176.870 0.046 0.000 1.153 374 L CA 0.700 55.593 54.840 0.088 0.000 0.956 374 L CB -0.017 42.150 42.059 0.179 0.000 1.270 374 L HN 0.060 nan 8.230 nan 0.000 0.528 375 E N 0.339 120.537 120.200 -0.003 0.000 2.572 375 E HA 0.402 4.752 4.350 -0.000 0.000 0.220 375 E C 0.819 177.374 176.600 -0.074 0.000 0.945 375 E CA 0.319 56.696 56.400 -0.040 0.000 1.070 375 E CB 0.658 30.314 29.700 -0.073 0.000 1.090 375 E HN 0.474 nan 8.360 nan 0.000 0.506 376 G N 1.137 109.876 108.800 -0.102 0.000 2.877 376 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.279 376 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.279 376 G C -0.040 174.781 174.900 -0.131 0.000 1.431 376 G CA -0.433 44.584 45.100 -0.139 0.000 0.883 376 G HN 0.412 nan 8.290 nan 0.000 0.547 377 A N 0.269 123.007 122.820 -0.137 0.000 2.438 377 A HA 0.593 4.913 4.320 -0.000 0.000 0.280 377 A C 1.874 179.411 177.584 -0.078 0.000 1.160 377 A CA 1.352 53.321 52.037 -0.112 0.000 0.821 377 A CB -0.186 18.742 19.000 -0.120 0.000 1.101 377 A HN 2.364 nan 8.150 nan 0.000 0.515 378 T N 0.523 115.043 114.554 -0.057 0.000 2.897 378 T HA -0.267 4.083 4.350 -0.000 0.000 0.271 378 T C 1.294 175.978 174.700 -0.027 0.000 1.084 378 T CA 1.637 63.715 62.100 -0.036 0.000 1.123 378 T CB -0.530 68.327 68.868 -0.019 0.000 0.865 378 T HN 0.823 nan 8.240 nan 0.000 0.496 379 Q N 0.626 120.410 119.800 -0.027 0.000 2.515 379 Q HA 0.306 4.646 4.340 -0.000 0.000 0.214 379 Q C 0.399 176.379 176.000 -0.034 0.000 0.971 379 Q CA 0.210 55.999 55.803 -0.023 0.000 0.952 379 Q CB -0.417 28.311 28.738 -0.017 0.000 0.999 379 Q HN 0.491 nan 8.270 nan 0.000 0.524 380 L N 0.916 122.111 121.223 -0.046 0.000 2.342 380 L HA 0.555 4.895 4.340 -0.000 0.000 0.271 380 L C -0.374 176.471 176.870 -0.043 0.000 1.008 380 L CA -1.141 53.668 54.840 -0.052 0.000 0.818 380 L CB 1.832 43.845 42.059 -0.076 0.000 1.296 380 L HN 0.158 nan 8.230 nan 0.000 0.427 381 M N 0.780 120.358 119.600 -0.037 0.000 2.598 381 M HA 0.555 5.035 4.480 -0.000 0.000 0.317 381 M C 0.618 176.899 176.300 -0.030 0.000 1.179 381 M CA -0.460 54.822 55.300 -0.029 0.000 0.936 381 M CB 1.170 33.757 32.600 -0.021 0.000 1.713 381 M HN 0.783 nan 8.290 nan 0.000 0.460 382 G N 2.191 110.976 108.800 -0.024 0.000 2.582 382 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.288 382 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.288 382 G C 0.446 175.328 174.900 -0.029 0.000 1.247 382 G CA 0.430 45.517 45.100 -0.022 0.000 0.972 382 G HN 0.691 nan 8.290 nan 0.000 0.557 383 D N 0.686 121.070 120.400 -0.026 0.000 2.221 383 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 383 D C 2.312 178.583 176.300 -0.049 0.000 0.982 383 D CA 1.428 55.410 54.000 -0.031 0.000 0.857 383 D CB -0.283 40.504 40.800 -0.022 0.000 0.934 383 D HN 0.349 nan 8.370 nan 0.000 0.475 384 N N 0.524 119.192 118.700 -0.054 0.000 2.120 384 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 384 N C 1.727 177.183 175.510 -0.089 0.000 1.024 384 N CA 0.644 53.649 53.050 -0.076 0.000 0.852 384 N CB -0.086 38.359 38.487 -0.069 0.000 1.003 384 N HN 0.148 nan 8.380 nan 0.000 0.424 385 R N 0.260 120.716 120.500 -0.073 0.000 2.075 385 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 385 R C 1.967 178.214 176.300 -0.088 0.000 1.140 385 R CA 2.071 58.123 56.100 -0.080 0.000 0.928 385 R CB -0.803 29.462 30.300 -0.059 0.000 0.834 385 R HN 0.454 nan 8.270 nan 0.000 0.429 386 T N -0.050 114.465 114.554 -0.066 0.000 2.802 386 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 386 T C 1.767 176.419 174.700 -0.080 0.000 1.062 386 T CA 1.778 63.841 62.100 -0.061 0.000 1.133 386 T CB -0.477 68.370 68.868 -0.036 0.000 0.852 386 T HN 0.518 nan 8.240 nan 0.000 0.485 387 M N 1.688 121.234 119.600 -0.091 0.000 2.639 387 M HA 0.286 4.766 4.480 -0.000 0.000 0.220 387 M C 1.137 177.347 176.300 -0.150 0.000 1.155 387 M CA 0.752 55.990 55.300 -0.104 0.000 1.003 387 M CB -0.479 32.061 32.600 -0.101 0.000 1.725 387 M HN 0.285 nan 8.290 nan 0.000 0.489 388 T N -2.402 112.042 114.554 -0.183 0.000 3.170 388 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 388 T C 0.142 174.605 174.700 -0.396 0.000 0.992 388 T CA -0.484 61.456 62.100 -0.266 0.000 0.909 388 T CB -0.174 68.557 68.868 -0.229 0.000 1.133 388 T HN 0.398 nan 8.240 nan 0.000 0.530 389 I N 2.656 123.054 120.570 -0.287 0.000 2.371 389 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 389 I C 1.372 177.302 176.117 -0.312 0.000 1.028 389 I CA -0.799 60.351 61.300 -0.251 0.000 1.345 389 I CB 0.872 38.805 38.000 -0.111 0.000 1.407 389 I HN 0.254 nan 8.210 nan 0.000 0.501 390 H N 3.478 122.528 119.070 -0.033 0.000 2.497 390 H HA 0.037 4.593 4.556 -0.000 0.000 0.282 390 H C 0.745 175.967 175.328 -0.176 0.000 1.003 390 H CA 0.124 56.132 56.048 -0.066 0.000 1.307 390 H CB -0.039 29.697 29.762 -0.044 0.000 1.437 390 H HN 0.552 nan 8.280 nan 0.000 0.544 391 N N 0.559 119.217 118.700 -0.071 0.000 2.293 391 N HA -0.047 4.693 4.740 -0.000 0.000 0.253 391 N C 1.276 176.630 175.510 -0.260 0.000 1.248 391 N CA 1.568 54.535 53.050 -0.138 0.000 0.845 391 N CB 0.246 38.745 38.487 0.021 0.000 1.073 391 N HN 0.503 nan 8.380 nan 0.000 0.464 392 G N 1.945 110.328 108.800 -0.695 0.000 2.189 392 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 392 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 392 G C 0.174 174.682 174.900 -0.652 0.000 0.975 392 G CA 0.646 45.002 45.100 -1.240 0.000 0.644 392 G HN 0.516 nan 8.290 nan 0.000 0.537 393 M N -0.024 119.349 119.600 -0.377 0.000 2.197 393 M HA 0.456 4.936 4.480 -0.000 0.000 0.305 393 M C 0.832 177.136 176.300 0.007 0.000 1.162 393 M CA -0.233 54.997 55.300 -0.116 0.000 1.099 393 M CB 0.487 33.100 32.600 0.021 0.000 1.430 393 M HN 0.292 nan 8.290 nan 0.000 0.481 394 Q N -0.279 119.600 119.800 0.131 0.000 2.226 394 Q HA 0.436 4.776 4.340 -0.000 0.000 0.256 394 Q C -1.203 174.979 176.000 0.303 0.000 0.962 394 Q CA -0.621 55.343 55.803 0.268 0.000 0.887 394 Q CB 1.752 30.599 28.738 0.181 0.000 1.282 394 Q HN 0.455 nan 8.270 nan 0.000 0.449 395 F N 0.837 120.914 119.950 0.212 0.000 2.471 395 F HA 0.132 4.659 4.527 -0.000 0.000 0.353 395 F C -0.267 175.665 175.800 0.219 0.000 1.113 395 F CA 0.668 58.595 58.000 -0.120 0.000 1.262 395 F CB 0.759 39.633 39.000 -0.210 0.000 1.146 395 F HN 0.306 nan 8.300 nan 0.000 0.578 396 S N 2.226 117.871 115.700 -0.092 0.000 2.541 396 S HA 0.651 5.121 4.470 -0.000 0.000 0.280 396 S C -0.567 174.179 174.600 0.244 0.000 1.112 396 S CA -0.793 57.559 58.200 0.253 0.000 0.925 396 S CB 1.880 65.243 63.200 0.271 0.000 1.067 396 S HN 0.770 nan 8.310 nan 0.000 0.479 397 T N -0.934 113.903 114.554 0.471 0.000 2.864 397 T HA 0.585 4.934 4.350 -0.000 0.000 0.289 397 T C 0.749 175.730 174.700 0.469 0.000 1.082 397 T CA -0.835 61.531 62.100 0.442 0.000 1.009 397 T CB 0.471 69.683 68.868 0.573 0.000 1.234 397 T HN 0.314 nan 8.240 nan 0.000 0.526 398 F N 2.279 122.348 119.950 0.199 0.000 2.060 398 F HA -0.282 4.245 4.527 -0.000 0.000 0.293 398 F C 1.560 177.461 175.800 0.169 0.000 1.096 398 F CA 2.879 60.931 58.000 0.087 0.000 1.241 398 F CB -0.368 38.703 39.000 0.118 0.000 0.959 398 F HN 0.790 nan 8.300 nan 0.000 0.499 399 D N -0.683 119.846 120.400 0.215 0.000 2.427 399 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 399 D C -0.082 176.296 176.300 0.130 0.000 1.157 399 D CA -0.085 53.952 54.000 0.061 0.000 0.828 399 D CB -0.271 40.563 40.800 0.057 0.000 0.974 399 D HN 0.312 nan 8.370 nan 0.000 0.498 400 R N 0.807 121.442 120.500 0.226 0.000 3.039 400 R HA 0.131 4.471 4.340 -0.000 0.000 0.264 400 R C -1.755 174.563 176.300 0.031 0.000 1.708 400 R CA -0.417 55.706 56.100 0.038 0.000 1.134 400 R CB 0.495 30.757 30.300 -0.064 0.000 1.386 400 R HN -0.149 nan 8.270 nan 0.000 0.477 401 D N 1.596 121.846 120.400 -0.251 0.000 2.343 401 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 401 D C -0.325 175.888 176.300 -0.146 0.000 1.187 401 D CA 0.305 54.097 54.000 -0.347 0.000 0.875 401 D CB 0.920 41.264 40.800 -0.760 0.000 1.136 401 D HN 0.470 nan 8.370 nan 0.000 0.469 402 N N 2.552 121.245 118.700 -0.012 0.000 2.167 402 N HA 0.035 4.775 4.740 -0.000 0.000 0.234 402 N C -0.741 174.811 175.510 0.070 0.000 1.312 402 N CA -0.299 52.760 53.050 0.015 0.000 0.861 402 N CB 0.489 39.011 38.487 0.058 0.000 1.217 402 N HN 0.529 nan 8.380 nan 0.000 0.504 403 D N -0.285 120.179 120.400 0.107 0.000 2.384 403 D HA 0.066 4.706 4.640 -0.000 0.000 0.244 403 D C 0.326 176.707 176.300 0.135 0.000 1.251 403 D CA -0.114 53.987 54.000 0.168 0.000 0.961 403 D CB 0.418 41.376 40.800 0.263 0.000 1.116 403 D HN -0.265 nan 8.370 nan 0.000 0.484 404 N N -0.745 118.048 118.700 0.155 0.000 2.575 404 N HA 0.139 4.879 4.740 -0.000 0.000 0.275 404 N C -1.505 174.135 175.510 0.217 0.000 1.202 404 N CA -0.454 52.674 53.050 0.131 0.000 0.945 404 N CB -0.291 38.247 38.487 0.085 0.000 1.247 404 N HN 0.415 nan 8.380 nan 0.000 0.510 405 W N 1.186 122.481 121.300 -0.008 0.000 2.466 405 W HA 0.347 5.006 4.660 -0.000 0.000 0.303 405 W C -0.563 175.940 176.519 -0.026 0.000 0.999 405 W CA -1.269 56.067 57.345 -0.016 0.000 1.437 405 W CB -0.618 28.833 29.460 -0.014 0.000 1.274 405 W HN 0.080 nan 8.180 nan 0.000 0.417 406 N N 4.869 123.617 118.700 0.082 0.000 2.696 406 N HA -0.224 4.516 4.740 -0.000 0.000 0.256 406 N C -2.023 173.408 175.510 -0.132 0.000 1.031 406 N CA 1.053 54.050 53.050 -0.089 0.000 0.730 406 N CB -1.017 37.312 38.487 -0.264 0.000 0.894 406 N HN 0.311 nan 8.380 nan 0.000 0.544 407 P HA -0.220 nan 4.420 nan 0.000 0.220 407 P C 1.357 178.594 177.300 -0.105 0.000 1.146 407 P CA 1.881 64.935 63.100 -0.077 0.000 0.816 407 P CB 0.004 31.682 31.700 -0.037 0.000 0.764 408 G N -2.224 106.511 108.800 -0.109 0.000 2.651 408 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.207 408 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.207 408 G C 0.300 175.117 174.900 -0.139 0.000 1.131 408 G CA -0.023 45.012 45.100 -0.108 0.000 0.816 408 G HN 0.184 nan 8.290 nan 0.000 0.534 409 D N 1.327 121.623 120.400 -0.172 0.000 2.346 409 D HA 0.187 4.827 4.640 -0.000 0.000 0.260 409 D C -1.650 174.495 176.300 -0.259 0.000 1.252 409 D CA -1.608 52.270 54.000 -0.204 0.000 0.895 409 D CB 1.839 42.497 40.800 -0.237 0.000 1.097 409 D HN 0.037 nan 8.370 nan 0.000 0.489 410 P HA 0.031 nan 4.420 nan 0.000 0.245 410 P C 0.875 178.044 177.300 -0.218 0.000 1.212 410 P CA 0.488 63.459 63.100 -0.215 0.000 0.774 410 P CB 0.462 32.069 31.700 -0.154 0.000 0.999 411 T N -0.963 113.442 114.554 -0.248 0.000 3.043 411 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 411 T C 0.867 175.302 174.700 -0.442 0.000 1.094 411 T CA 0.814 62.768 62.100 -0.243 0.000 1.127 411 T CB -0.134 68.623 68.868 -0.185 0.000 0.905 411 T HN -0.023 nan 8.240 nan 0.000 0.490 412 K N 2.582 122.544 120.400 -0.729 0.000 2.222 412 K HA 0.201 4.521 4.320 -0.000 0.000 0.243 412 K C -0.842 175.182 176.600 -0.960 0.000 1.160 412 K CA -0.069 55.230 56.287 -1.648 0.000 1.090 412 K CB -0.459 30.841 32.500 -1.999 0.000 1.694 412 K HN 0.521 nan 8.250 nan 0.000 0.361 413 H N 0.715 119.462 119.070 -0.538 0.000 2.691 413 H HA 0.099 4.655 4.556 -0.000 0.000 0.281 413 H C 0.490 175.872 175.328 0.090 0.000 1.121 413 H CA -0.614 55.351 56.048 -0.138 0.000 1.254 413 H CB 0.618 30.278 29.762 -0.170 0.000 1.390 413 H HN 0.450 nan 8.280 nan 0.000 0.491 414 c N 2.360 121.220 118.600 0.432 0.000 2.409 414 c HA -0.135 4.435 4.570 -0.000 0.000 0.284 414 c C 2.739 176.553 174.090 -0.461 0.000 1.354 414 c CA 1.609 57.941 56.329 0.004 0.000 1.787 414 c CB -0.778 41.655 42.510 -0.127 0.000 1.900 414 c HN 0.809 nan 8.230 nan 0.000 0.520 415 S N -0.421 115.191 115.700 -0.147 0.000 2.388 415 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 415 S C 2.093 176.510 174.600 -0.305 0.000 1.034 415 S CA 0.565 58.658 58.200 -0.178 0.000 0.963 415 S CB -0.177 63.111 63.200 0.147 0.000 0.827 415 S HN 0.584 nan 8.310 nan 0.000 0.481 416 R N 1.297 121.378 120.500 -0.699 0.000 2.115 416 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 416 R C 0.552 176.641 176.300 -0.352 0.000 1.133 416 R CA 1.458 57.257 56.100 -0.501 0.000 0.935 416 R CB -0.471 29.472 30.300 -0.595 0.000 0.853 416 R HN 0.655 nan 8.270 nan 0.000 0.433 417 E N 0.522 120.483 120.200 -0.398 0.000 2.319 417 E HA 0.140 4.490 4.350 -0.000 0.000 0.268 417 E C -0.486 176.093 176.600 -0.034 0.000 1.050 417 E CA -0.417 55.888 56.400 -0.158 0.000 0.878 417 E CB 0.875 30.519 29.700 -0.093 0.000 1.066 417 E HN 0.059 nan 8.360 nan 0.000 0.406 418 D N 0.022 120.485 120.400 0.105 0.000 2.661 418 D HA -0.185 4.455 4.640 -0.000 0.000 0.183 418 D C 0.416 176.795 176.300 0.131 0.000 0.935 418 D CA 1.117 55.169 54.000 0.087 0.000 1.004 418 D CB -1.382 39.366 40.800 -0.087 0.000 1.053 418 D HN 0.768 nan 8.370 nan 0.000 0.459 419 A N -0.849 122.055 122.820 0.139 0.000 2.642 419 A HA 0.133 4.453 4.320 -0.000 0.000 0.307 419 A C 1.012 178.702 177.584 0.176 0.000 1.512 419 A CA 2.245 54.372 52.037 0.151 0.000 0.861 419 A CB -1.485 17.585 19.000 0.117 0.000 0.991 419 A HN 1.295 nan 8.150 nan 0.000 0.449 420 G N -2.441 106.505 108.800 0.243 0.000 2.692 420 G HA2 0.708 4.668 3.960 -0.000 0.000 0.291 420 G HA3 0.708 4.668 3.960 -0.000 0.000 0.291 420 G C -0.159 174.819 174.900 0.131 0.000 1.423 420 G CA 0.160 45.398 45.100 0.229 0.000 0.843 420 G HN 1.430 nan 8.290 nan 0.000 0.486 421 G N -0.592 108.065 108.800 -0.238 0.000 2.338 421 G HA2 0.558 4.518 3.960 -0.000 0.000 0.298 421 G HA3 0.558 4.518 3.960 -0.000 0.000 0.298 421 G C -0.770 173.417 174.900 -1.188 0.000 1.140 421 G CA -0.453 44.164 45.100 -0.806 0.000 0.860 421 G HN 0.692 nan 8.290 nan 0.000 0.470 422 W N 3.062 123.169 121.300 -1.989 0.000 2.982 422 W HA 0.243 4.903 4.660 -0.000 0.000 0.344 422 W C -1.214 174.276 176.519 -1.716 0.000 1.215 422 W CA -1.279 54.848 57.345 -2.030 0.000 1.182 422 W CB 1.022 29.531 29.460 -1.586 0.000 1.437 422 W HN 0.463 nan 8.180 nan 0.000 0.570 423 W N 4.286 124.546 121.300 -1.733 0.000 1.435 423 W HA 0.078 4.738 4.660 -0.000 0.000 0.471 423 W C -0.461 175.814 176.519 -0.405 0.000 0.590 423 W CA -0.119 56.670 57.345 -0.926 0.000 2.419 423 W CB -1.218 27.738 29.460 -0.840 0.000 1.251 423 W HN 0.059 nan 8.180 nan 0.000 0.338 424 Y N 1.796 122.105 120.300 0.015 0.000 2.610 424 Y HA -0.114 4.436 4.550 0.000 0.000 0.332 424 Y C 0.948 176.950 175.900 0.170 0.000 1.201 424 Y CA 0.619 58.868 58.100 0.249 0.000 1.465 424 Y CB 0.158 38.737 38.460 0.199 0.000 1.283 424 Y HN 0.134 nan 8.280 nan 0.000 0.563 425 N N 2.296 121.191 118.700 0.324 0.000 2.609 425 N HA 0.236 4.976 4.740 -0.000 0.000 0.268 425 N C -0.363 175.195 175.510 0.080 0.000 1.106 425 N CA -0.897 52.235 53.050 0.136 0.000 0.823 425 N CB 0.494 38.989 38.487 0.013 0.000 1.263 425 N HN 0.509 nan 8.380 nan 0.000 0.533 426 R N 2.858 123.424 120.500 0.110 0.000 3.627 426 R HA -0.270 4.070 4.340 -0.000 0.000 0.281 426 R C -0.197 176.014 176.300 -0.147 0.000 1.140 426 R CA 1.383 57.474 56.100 -0.016 0.000 0.761 426 R CB -2.357 27.905 30.300 -0.062 0.000 1.181 426 R HN 0.890 nan 8.270 nan 0.000 0.472 427 c N -4.683 113.934 118.600 0.028 0.000 0.636 427 c HA -0.178 4.392 4.570 -0.000 0.000 0.038 427 c C 0.123 174.455 174.090 0.402 0.000 0.305 427 c CA 0.591 56.991 56.329 0.118 0.000 0.547 427 c CB -1.267 41.140 42.510 -0.172 0.000 3.212 427 c HN 1.061 nan 8.230 nan 0.000 1.112 428 H N -0.126 119.025 119.070 0.135 0.000 2.950 428 H HA 0.611 5.167 4.556 -0.000 0.000 0.307 428 H C -0.173 175.182 175.328 0.045 0.000 1.403 428 H CA 0.147 56.333 56.048 0.229 0.000 1.145 428 H CB 1.085 31.201 29.762 0.590 0.000 1.844 428 H HN 1.253 nan 8.280 nan 0.000 0.515 429 A N 0.904 123.872 122.820 0.247 0.000 1.999 429 A HA 0.663 4.983 4.320 -0.000 0.000 0.200 429 A C 0.799 178.458 177.584 0.125 0.000 1.363 429 A CA 0.751 52.806 52.037 0.029 0.000 0.844 429 A CB -0.099 18.832 19.000 -0.114 0.000 0.954 429 A HN 0.953 nan 8.150 nan 0.000 0.481 430 A N -0.018 122.950 122.820 0.246 0.000 2.337 430 A HA 0.656 4.976 4.320 -0.000 0.000 0.329 430 A C -0.553 176.796 177.584 -0.392 0.000 1.146 430 A CA -0.451 51.431 52.037 -0.257 0.000 0.800 430 A CB 0.542 19.085 19.000 -0.761 0.000 1.220 430 A HN 0.221 nan 8.150 nan 0.000 0.472 431 N N 1.456 119.823 118.700 -0.555 0.000 2.664 431 N HA 0.344 5.084 4.740 -0.000 0.000 0.287 431 N C -3.104 172.004 175.510 -0.669 0.000 1.869 431 N CA -1.269 51.220 53.050 -0.934 0.000 0.832 431 N CB 1.093 38.941 38.487 -1.065 0.000 1.293 431 N HN 0.291 nan 8.380 nan 0.000 0.498 432 P HA 0.300 nan 4.420 nan 0.000 0.274 432 P C -0.096 176.952 177.300 -0.420 0.000 1.260 432 P CA 0.119 63.004 63.100 -0.359 0.000 0.793 432 P CB 0.497 32.088 31.700 -0.182 0.000 1.048 433 N N -3.748 114.781 118.700 -0.285 0.000 2.965 433 N HA -0.128 4.612 4.740 -0.000 0.000 0.232 433 N C 0.647 176.121 175.510 -0.059 0.000 0.913 433 N CA 1.726 54.710 53.050 -0.109 0.000 0.981 433 N CB -2.205 36.348 38.487 0.109 0.000 1.077 433 N HN 0.615 nan 8.380 nan 0.000 0.589 434 G N -0.396 108.309 108.800 -0.159 0.000 2.543 434 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 434 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 434 G C -0.000 174.850 174.900 -0.083 0.000 1.310 434 G CA -0.615 44.438 45.100 -0.079 0.000 1.025 434 G HN 0.209 nan 8.290 nan 0.000 0.502 435 R N -1.120 119.314 120.500 -0.111 0.000 2.585 435 R HA -0.003 4.337 4.340 -0.000 0.000 0.275 435 R C -0.869 175.277 176.300 -0.257 0.000 1.018 435 R CA 0.064 56.019 56.100 -0.242 0.000 1.072 435 R CB 0.289 30.288 30.300 -0.502 0.000 0.953 435 R HN 0.503 nan 8.270 nan 0.000 0.419 436 Y N 4.542 124.682 120.300 -0.266 0.000 2.714 436 Y HA 0.122 4.672 4.550 -0.000 0.000 0.333 436 Y C -0.886 174.950 175.900 -0.106 0.000 1.220 436 Y CA -0.425 57.602 58.100 -0.122 0.000 1.513 436 Y CB -0.158 38.297 38.460 -0.009 0.000 1.435 436 Y HN 0.443 nan 8.280 nan 0.000 0.489 437 Y N 3.442 123.590 120.300 -0.252 0.000 2.425 437 Y HA -0.048 4.502 4.550 -0.000 0.000 0.331 437 Y C 0.430 176.118 175.900 -0.353 0.000 1.157 437 Y CA -0.209 57.753 58.100 -0.231 0.000 1.372 437 Y CB 0.444 38.702 38.460 -0.336 0.000 1.253 437 Y HN 0.537 nan 8.280 nan 0.000 0.536 438 W N 3.444 124.616 121.300 -0.214 0.000 2.272 438 W HA 0.378 5.038 4.660 -0.000 0.000 0.318 438 W C 0.668 176.608 176.519 -0.964 0.000 1.255 438 W CA 0.269 57.298 57.345 -0.527 0.000 1.200 438 W CB 1.201 30.555 29.460 -0.178 0.000 1.170 438 W HN 0.815 nan 8.180 nan 0.000 0.549 439 G N 2.876 110.171 108.800 -2.508 0.000 2.176 439 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.253 439 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.253 439 G C 0.909 174.969 174.900 -1.401 0.000 0.979 439 G CA 0.740 44.879 45.100 -1.602 0.000 0.641 439 G HN 1.831 nan 8.290 nan 0.000 0.530 440 G N -0.298 107.428 108.800 -1.790 0.000 5.353 440 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.283 440 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.283 440 G C 0.750 175.192 174.900 -0.763 0.000 1.457 440 G CA 1.344 45.628 45.100 -1.359 0.000 0.951 440 G HN 2.240 nan 8.290 nan 0.000 0.731 441 I N 1.289 121.665 120.570 -0.323 0.000 2.638 441 I HA 0.733 4.903 4.170 -0.000 0.000 0.286 441 I C -0.076 176.013 176.117 -0.047 0.000 1.088 441 I CA -1.127 60.134 61.300 -0.065 0.000 1.397 441 I CB 0.723 38.729 38.000 0.010 0.000 1.414 441 I HN 1.103 nan 8.210 nan 0.000 0.566 442 Y N 1.823 122.006 120.300 -0.194 0.000 2.609 442 Y HA 0.826 5.376 4.550 -0.000 0.000 0.336 442 Y C -0.627 175.169 175.900 -0.174 0.000 1.129 442 Y CA -0.838 57.069 58.100 -0.322 0.000 1.040 442 Y CB 0.551 38.462 38.460 -0.914 0.000 1.310 442 Y HN 0.846 nan 8.280 nan 0.000 0.460 443 T N -1.654 112.769 114.554 -0.218 0.000 2.932 443 T HA 0.302 4.652 4.350 -0.000 0.000 0.289 443 T C 0.625 175.104 174.700 -0.368 0.000 1.039 443 T CA -0.738 61.097 62.100 -0.442 0.000 1.024 443 T CB 2.062 70.725 68.868 -0.342 0.000 1.090 443 T HN 1.012 nan 8.240 nan 0.000 0.496 444 K N 0.287 120.165 120.400 -0.869 0.000 2.218 444 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 444 K C 1.460 178.003 176.600 -0.095 0.000 1.046 444 K CA 1.819 57.833 56.287 -0.456 0.000 0.933 444 K CB -0.122 32.034 32.500 -0.575 0.000 0.728 444 K HN 0.653 nan 8.250 nan 0.000 0.454 445 E N 0.486 120.596 120.200 -0.150 0.000 2.204 445 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 445 E C 1.823 178.432 176.600 0.014 0.000 0.989 445 E CA 1.193 57.556 56.400 -0.060 0.000 0.824 445 E CB 0.097 29.743 29.700 -0.089 0.000 0.756 445 E HN 0.471 nan 8.360 nan 0.000 0.477 446 Q N 0.040 119.871 119.800 0.052 0.000 2.250 446 Q HA 0.244 4.584 4.340 -0.000 0.000 0.200 446 Q C 0.600 176.749 176.000 0.248 0.000 0.941 446 Q CA 0.436 56.323 55.803 0.139 0.000 0.872 446 Q CB 0.117 28.943 28.738 0.147 0.000 0.965 446 Q HN 0.135 nan 8.270 nan 0.000 0.480 447 A N 2.150 125.164 122.820 0.323 0.000 2.567 447 A HA -0.119 4.201 4.320 -0.000 0.000 0.240 447 A C 0.643 178.366 177.584 0.232 0.000 1.053 447 A CA 0.076 52.359 52.037 0.411 0.000 0.755 447 A CB 0.155 19.471 19.000 0.527 0.000 0.978 447 A HN 0.157 nan 8.150 nan 0.000 0.507 448 D N 0.673 121.175 120.400 0.170 0.000 2.190 448 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 448 D C 0.392 176.530 176.300 -0.269 0.000 0.992 448 D CA 1.959 55.920 54.000 -0.064 0.000 0.854 448 D CB 0.005 40.750 40.800 -0.092 0.000 0.936 448 D HN 0.719 nan 8.370 nan 0.000 0.462 449 Y N -1.743 118.653 120.300 0.159 0.000 2.706 449 Y HA 0.333 4.882 4.550 -0.000 0.000 0.255 449 Y C 1.517 177.516 175.900 0.165 0.000 1.163 449 Y CA 0.045 58.231 58.100 0.142 0.000 1.174 449 Y CB 1.187 39.725 38.460 0.131 0.000 1.200 449 Y HN -0.013 nan 8.280 nan 0.000 0.544 450 G N 1.123 110.090 108.800 0.279 0.000 2.166 450 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 450 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 450 G C 0.403 175.535 174.900 0.387 0.000 0.986 450 G CA 0.825 46.093 45.100 0.280 0.000 0.683 450 G HN 0.460 nan 8.290 nan 0.000 0.527 451 T N -2.178 112.607 114.554 0.386 0.000 2.937 451 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 451 T C 0.310 175.146 174.700 0.226 0.000 1.012 451 T CA 0.153 62.426 62.100 0.288 0.000 0.997 451 T CB 1.701 70.679 68.868 0.183 0.000 1.136 451 T HN 0.304 nan 8.240 nan 0.000 0.551 452 D N 0.858 121.185 120.400 -0.122 0.000 2.801 452 D HA 0.131 4.771 4.640 -0.000 0.000 0.232 452 D C -0.425 175.966 176.300 0.152 0.000 1.128 452 D CA -0.524 53.280 54.000 -0.327 0.000 1.003 452 D CB -0.932 39.394 40.800 -0.791 0.000 1.110 452 D HN 0.684 nan 8.370 nan 0.000 0.477 453 D N -0.448 120.108 120.400 0.261 0.000 2.339 453 D HA 0.511 5.151 4.640 -0.000 0.000 0.245 453 D C 0.875 177.261 176.300 0.143 0.000 1.115 453 D CA -0.369 53.751 54.000 0.199 0.000 0.917 453 D CB 1.284 42.209 40.800 0.209 0.000 1.192 453 D HN 0.393 nan 8.370 nan 0.000 0.428 454 G N -0.935 107.880 108.800 0.023 0.000 2.339 454 G HA2 0.167 4.127 3.960 -0.000 0.000 0.381 454 G HA3 0.167 4.127 3.960 -0.000 0.000 0.381 454 G C -1.060 173.818 174.900 -0.037 0.000 1.400 454 G CA -0.602 44.469 45.100 -0.048 0.000 1.002 454 G HN 0.687 nan 8.290 nan 0.000 0.633 455 V N 1.104 121.002 119.914 -0.027 0.000 2.157 455 V HA 0.316 4.436 4.120 -0.000 0.000 0.241 455 V C 0.905 177.068 176.094 0.115 0.000 1.349 455 V CA -0.241 62.056 62.300 -0.005 0.000 1.319 455 V CB -0.024 31.800 31.823 0.001 0.000 1.421 455 V HN 0.635 nan 8.190 nan 0.000 0.501 456 V N 2.828 122.805 119.914 0.105 0.000 2.644 456 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 456 V C -0.045 176.229 176.094 0.300 0.000 1.053 456 V CA -0.488 61.947 62.300 0.224 0.000 0.987 456 V CB 2.008 33.967 31.823 0.226 0.000 1.006 456 V HN 0.903 nan 8.190 nan 0.000 0.472 457 W N 5.711 127.117 121.300 0.177 0.000 1.504 457 W HA 0.280 4.940 4.660 -0.000 0.000 0.313 457 W C 0.469 177.105 176.519 0.196 0.000 0.936 457 W CA -0.690 56.761 57.345 0.176 0.000 1.471 457 W CB 1.093 30.672 29.460 0.198 0.000 1.627 457 W HN 0.651 nan 8.180 nan 0.000 0.408 458 M N 1.169 120.835 119.600 0.111 0.000 2.190 458 M HA -0.386 4.094 4.480 -0.000 0.000 0.252 458 M C 1.714 178.092 176.300 0.130 0.000 1.076 458 M CA 2.342 57.684 55.300 0.069 0.000 1.079 458 M CB -0.636 31.936 32.600 -0.047 0.000 1.303 458 M HN 0.205 nan 8.290 nan 0.000 0.412 459 N N -1.510 117.240 118.700 0.083 0.000 2.580 459 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 459 N C 1.130 176.890 175.510 0.416 0.000 1.075 459 N CA 1.379 54.544 53.050 0.192 0.000 0.921 459 N CB -0.059 38.515 38.487 0.144 0.000 0.950 459 N HN 0.552 nan 8.380 nan 0.000 0.449 460 W N 0.323 121.784 121.300 0.268 0.000 3.638 460 W HA 0.238 4.898 4.660 -0.000 0.000 0.226 460 W C 0.909 177.469 176.519 0.068 0.000 1.065 460 W CA 0.472 57.920 57.345 0.172 0.000 1.751 460 W CB 0.381 29.954 29.460 0.189 0.000 0.873 460 W HN -0.335 nan 8.180 nan 0.000 0.786 461 K N 0.735 121.186 120.400 0.084 0.000 2.469 461 K HA 0.411 4.731 4.320 -0.000 0.000 0.204 461 K C 0.541 177.128 176.600 -0.021 0.000 1.047 461 K CA 0.627 56.789 56.287 -0.208 0.000 1.072 461 K CB 0.853 33.137 32.500 -0.360 0.000 0.863 461 K HN 0.210 nan 8.250 nan 0.000 0.530 462 G N 1.188 110.018 108.800 0.050 0.000 2.693 462 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.226 462 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.226 462 G C 0.626 175.523 174.900 -0.005 0.000 1.354 462 G CA 0.002 45.114 45.100 0.021 0.000 0.873 462 G HN 0.072 nan 8.290 nan 0.000 0.562 463 S N -0.758 114.851 115.700 -0.151 0.000 2.436 463 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 463 S C 0.974 175.181 174.600 -0.655 0.000 1.014 463 S CA 1.887 59.828 58.200 -0.431 0.000 0.950 463 S CB -0.142 62.617 63.200 -0.736 0.000 0.784 463 S HN 0.471 nan 8.310 nan 0.000 0.504 464 W N 0.846 122.047 121.300 -0.164 0.000 2.817 464 W HA 0.472 5.132 4.660 -0.000 0.000 0.433 464 W C -0.369 175.938 176.519 -0.352 0.000 0.838 464 W CA -0.752 56.227 57.345 -0.611 0.000 2.356 464 W CB -0.128 28.931 29.460 -0.669 0.000 1.216 464 W HN 0.107 nan 8.180 nan 0.000 0.793 465 Y N 0.908 121.260 120.300 0.086 0.000 2.354 465 Y HA 0.497 5.047 4.550 -0.000 0.000 0.330 465 Y C -0.299 175.792 175.900 0.319 0.000 1.011 465 Y CA -1.239 56.969 58.100 0.180 0.000 1.099 465 Y CB 1.549 40.038 38.460 0.048 0.000 1.179 465 Y HN -0.210 nan 8.280 nan 0.000 0.442 466 S N 7.506 123.180 115.700 -0.043 0.000 2.452 466 S HA 0.458 4.928 4.470 -0.000 0.000 0.284 466 S C -0.095 174.486 174.600 -0.032 0.000 1.171 466 S CA -0.892 57.307 58.200 -0.002 0.000 1.064 466 S CB 0.039 63.200 63.200 -0.064 0.000 0.967 466 S HN 0.659 nan 8.310 nan 0.000 0.484 467 M N 3.844 123.540 119.600 0.159 0.000 2.245 467 M HA 0.128 4.608 4.480 -0.000 0.000 0.312 467 M C 1.581 177.877 176.300 -0.006 0.000 1.070 467 M CA 0.469 55.889 55.300 0.199 0.000 1.162 467 M CB -0.201 32.515 32.600 0.193 0.000 1.448 467 M HN 0.815 nan 8.290 nan 0.000 0.446 468 R N 0.239 120.503 120.500 -0.393 0.000 2.189 468 R HA 0.096 4.436 4.340 -0.000 0.000 0.203 468 R C -0.099 175.980 176.300 -0.369 0.000 1.012 468 R CA 0.807 56.273 56.100 -1.056 0.000 1.015 468 R CB 0.733 29.932 30.300 -1.835 0.000 0.938 468 R HN 0.702 nan 8.270 nan 0.000 0.472 469 Q N 0.421 120.105 119.800 -0.194 0.000 2.289 469 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 469 Q C -1.837 174.128 176.000 -0.057 0.000 1.038 469 Q CA -0.686 55.056 55.803 -0.102 0.000 0.812 469 Q CB 2.613 31.267 28.738 -0.140 0.000 1.300 469 Q HN 0.035 nan 8.270 nan 0.000 0.427 470 M N 2.141 121.709 119.600 -0.053 0.000 2.421 470 M HA 0.838 5.318 4.480 -0.000 0.000 0.287 470 M C -2.273 173.975 176.300 -0.087 0.000 1.183 470 M CA -0.154 55.117 55.300 -0.048 0.000 0.916 470 M CB 2.468 35.070 32.600 0.003 0.000 1.701 470 M HN 0.648 nan 8.290 nan 0.000 0.470 471 A N 4.620 127.379 122.820 -0.102 0.000 2.594 471 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 471 A C -1.822 175.604 177.584 -0.262 0.000 1.061 471 A CA -0.716 51.217 52.037 -0.173 0.000 0.689 471 A CB 1.694 20.569 19.000 -0.208 0.000 1.280 471 A HN 0.837 nan 8.150 nan 0.000 0.406 472 M N 1.626 121.026 119.600 -0.333 0.000 2.294 472 M HA 0.436 4.916 4.480 -0.000 0.000 0.335 472 M C -0.744 175.298 176.300 -0.431 0.000 1.079 472 M CA -0.134 54.818 55.300 -0.579 0.000 0.982 472 M CB 1.914 34.236 32.600 -0.462 0.000 1.651 472 M HN 0.699 nan 8.290 nan 0.000 0.437 473 K N 2.702 122.830 120.400 -0.453 0.000 2.422 473 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 473 K C -1.664 174.962 176.600 0.045 0.000 0.933 473 K CA -0.853 55.332 56.287 -0.170 0.000 0.798 473 K CB 2.565 34.934 32.500 -0.218 0.000 1.238 473 K HN 0.348 nan 8.250 nan 0.000 0.428 474 L N 1.913 123.295 121.223 0.264 0.000 2.342 474 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 474 L C -0.621 176.502 176.870 0.421 0.000 1.008 474 L CA -0.370 54.653 54.840 0.305 0.000 0.818 474 L CB 1.685 43.826 42.059 0.137 0.000 1.296 474 L HN 0.621 nan 8.230 nan 0.000 0.427 475 R N 3.491 124.061 120.500 0.117 0.000 2.643 475 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 475 R C -2.508 173.551 176.300 -0.401 0.000 1.037 475 R CA -1.094 54.755 56.100 -0.419 0.000 0.894 475 R CB 2.640 32.162 30.300 -1.296 0.000 1.238 475 R HN 0.349 nan 8.270 nan 0.000 0.459 476 P HA 0.131 nan 4.420 nan 0.000 0.195 476 P C -0.775 176.377 177.300 -0.248 0.000 1.086 476 P CA 0.745 63.638 63.100 -0.346 0.000 0.798 476 P CB 0.533 31.987 31.700 -0.410 0.000 0.679 477 K N 0.000 120.246 120.400 -0.257 0.000 2.780 477 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 477 K CA 0.000 56.175 56.287 -0.187 0.000 0.838 477 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543