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 3e00_1_A DATA FIRST_RESID 132 DATA SEQUENCE KHICAICGDR SSGKHYGVYS CEGCKGFFKR TVRKDLTYTC RDNKDCLIDK DATA SEQUENCE RQRNRCQYCR YQKCLAMGMK REAVQEERQR XXXXXXXXXX XXXXANEDMP DATA SEQUENCE VERILEAELA VEXXXXXXXX XXXXXXXXXX XXXVTNICQA ADKQLFTLVE DATA SEQUENCE WAKRIPHFSE LPLDDQVILL RAGWNELLIA SFSHRSIAVK DGILLATGLH DATA SEQUENCE VHRNSAHSAG VGAIFDRVLT ELVSKMRDMQ MDKTELGCLR AIVLFNPDSK DATA SEQUENCE GLSNPAEVEA LREKVYASLE AYCKHKYPEQ PGRFAKLLLR LPALRSIGLK DATA SEQUENCE CLEHLFFFKL IGDTPIDTFL MEML 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 132 K HA 0.000 nan 4.320 nan 0.000 0.191 132 K C 0.000 176.569 176.600 -0.052 0.000 0.988 132 K CA 0.000 56.306 56.287 0.031 0.000 0.838 132 K CB 0.000 32.581 32.500 0.135 0.000 1.064 133 H N -0.692 118.276 119.070 -0.170 0.000 2.995 133 H HA 0.607 5.161 4.556 -0.003 0.000 0.305 133 H C -0.769 174.470 175.328 -0.149 0.000 1.510 133 H CA -0.594 55.299 56.048 -0.258 0.000 1.376 133 H CB 1.001 30.405 29.762 -0.596 0.000 1.918 133 H HN -0.060 nan 8.280 nan 0.000 0.709 134 I N 1.271 121.845 120.570 0.007 0.000 2.362 134 I HA 0.073 4.241 4.170 -0.003 0.000 0.289 134 I C 0.109 176.259 176.117 0.056 0.000 0.994 134 I CA -0.774 60.535 61.300 0.015 0.000 1.158 134 I CB 0.861 38.854 38.000 -0.012 0.000 1.315 134 I HN 0.623 nan 8.210 nan 0.000 0.451 135 C N 6.642 125.983 119.300 0.067 0.000 2.519 135 C HA 0.201 4.659 4.460 -0.003 0.000 0.402 135 C C 1.632 176.659 174.990 0.062 0.000 1.475 135 C CA -0.348 58.720 59.018 0.083 0.000 1.504 135 C CB -0.760 27.024 27.740 0.072 0.000 2.454 135 C HN 0.895 nan 8.230 nan 0.000 0.615 136 A N 5.062 127.927 122.820 0.075 0.000 2.236 136 A HA 0.213 4.531 4.320 -0.003 0.000 0.214 136 A C 1.303 178.898 177.584 0.017 0.000 1.287 136 A CA 0.691 52.756 52.037 0.047 0.000 0.909 136 A CB -0.492 18.543 19.000 0.058 0.000 0.839 136 A HN 0.960 nan 8.150 nan 0.000 0.486 137 I N -2.304 118.275 120.570 0.015 0.000 4.197 137 I HA -0.029 4.139 4.170 -0.003 0.000 0.307 137 I C 1.715 177.827 176.117 -0.008 0.000 1.236 137 I CA 0.783 62.082 61.300 -0.002 0.000 1.321 137 I CB 0.744 38.744 38.000 -0.001 0.000 1.309 137 I HN 0.532 nan 8.210 nan 0.000 0.450 138 C N -1.535 117.765 119.300 -0.001 0.000 3.919 138 C HA 0.714 5.172 4.460 -0.003 0.000 0.422 138 C C 1.663 176.651 174.990 -0.003 0.000 1.533 138 C CA 0.045 59.057 59.018 -0.010 0.000 2.014 138 C CB 0.430 28.159 27.740 -0.019 0.000 2.967 138 C HN 0.619 nan 8.230 nan 0.000 0.692 139 G N 1.083 109.887 108.800 0.007 0.000 2.232 139 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.226 139 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.226 139 G C -0.104 174.800 174.900 0.007 0.000 0.996 139 G CA 0.430 45.533 45.100 0.005 0.000 0.626 139 G HN 0.619 nan 8.290 nan 0.000 0.509 140 D N 0.619 121.026 120.400 0.012 0.000 2.278 140 D HA 0.154 4.792 4.640 -0.003 0.000 0.240 140 D C 0.801 177.115 176.300 0.024 0.000 1.347 140 D CA 0.023 54.033 54.000 0.017 0.000 0.945 140 D CB 0.254 41.067 40.800 0.023 0.000 1.175 140 D HN 0.325 nan 8.370 nan 0.000 0.519 141 R N 0.520 121.035 120.500 0.026 0.000 2.340 141 R HA 0.060 4.398 4.340 -0.003 0.000 0.300 141 R C 1.088 177.422 176.300 0.056 0.000 1.069 141 R CA -0.262 55.856 56.100 0.030 0.000 0.984 141 R CB 1.145 31.459 30.300 0.023 0.000 1.003 141 R HN 0.327 nan 8.270 nan 0.000 0.459 142 S N 1.699 117.437 115.700 0.064 0.000 2.336 142 S HA -0.130 4.338 4.470 -0.003 0.000 0.214 142 S C 0.347 175.009 174.600 0.104 0.000 1.032 142 S CA 1.653 59.909 58.200 0.092 0.000 1.001 142 S CB 0.020 63.276 63.200 0.095 0.000 0.953 142 S HN 0.754 nan 8.310 nan 0.000 0.430 143 S N 0.385 116.133 115.700 0.080 0.000 3.812 143 S HA 0.095 4.563 4.470 -0.003 0.000 0.341 143 S C 0.085 174.724 174.600 0.066 0.000 1.057 143 S CA 0.724 58.974 58.200 0.082 0.000 1.015 143 S CB -1.970 61.291 63.200 0.100 0.000 0.893 143 S HN 1.552 nan 8.310 nan 0.000 0.476 144 G N -0.063 108.722 108.800 -0.024 0.000 2.355 144 G HA2 0.243 4.201 3.960 -0.003 0.000 0.619 144 G HA3 0.243 4.201 3.960 -0.003 0.000 0.619 144 G C -1.310 173.326 174.900 -0.440 0.000 1.337 144 G CA -0.395 44.578 45.100 -0.211 0.000 0.993 144 G HN 0.419 nan 8.290 nan 0.000 0.599 145 K N 0.322 120.393 120.400 -0.549 0.000 2.244 145 K HA 0.651 4.968 4.320 -0.003 0.000 0.260 145 K C -1.063 175.113 176.600 -0.707 0.000 0.951 145 K CA -0.913 55.036 56.287 -0.564 0.000 0.826 145 K CB 0.741 32.962 32.500 -0.466 0.000 1.108 145 K HN 0.630 nan 8.250 nan 0.000 0.433 146 H N 3.191 122.135 119.070 -0.210 0.000 2.667 146 H HA 0.157 4.711 4.556 -0.003 0.000 0.353 146 H C -0.819 174.341 175.328 -0.280 0.000 1.072 146 H CA -0.548 55.292 56.048 -0.346 0.000 1.214 146 H CB 0.890 30.456 29.762 -0.327 0.000 1.600 146 H HN 0.623 nan 8.280 nan 0.000 0.527 147 Y N 0.778 121.109 120.300 0.051 0.000 3.305 147 Y HA -0.211 4.337 4.550 -0.003 0.000 0.212 147 Y C 1.557 177.393 175.900 -0.107 0.000 1.248 147 Y CA 1.248 59.344 58.100 -0.007 0.000 1.359 147 Y CB -2.074 36.383 38.460 -0.005 0.000 1.407 147 Y HN 1.155 nan 8.280 nan 0.000 0.572 148 G N -1.929 106.844 108.800 -0.045 0.000 2.153 148 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.252 148 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.252 148 G C -0.272 174.499 174.900 -0.214 0.000 0.994 148 G CA 0.009 45.035 45.100 -0.124 0.000 0.698 148 G HN 0.929 nan 8.290 nan 0.000 0.521 149 V N -0.568 119.195 119.914 -0.251 0.000 2.969 149 V HA 0.468 4.586 4.120 -0.003 0.000 0.304 149 V C -0.449 175.466 176.094 -0.297 0.000 1.192 149 V CA -1.662 60.468 62.300 -0.285 0.000 0.962 149 V CB 1.709 33.429 31.823 -0.171 0.000 1.045 149 V HN 0.200 nan 8.190 nan 0.000 0.428 150 Y N 2.939 123.149 120.300 -0.149 0.000 2.605 150 Y HA 0.455 5.003 4.550 -0.003 0.000 0.336 150 Y C 0.957 176.808 175.900 -0.081 0.000 1.111 150 Y CA 0.154 58.155 58.100 -0.165 0.000 1.422 150 Y CB 0.577 38.955 38.460 -0.136 0.000 1.193 150 Y HN 0.724 nan 8.280 nan 0.000 0.526 151 S N 1.646 117.400 115.700 0.090 0.000 2.541 151 S HA 0.567 5.035 4.470 -0.003 0.000 0.271 151 S C -0.341 174.392 174.600 0.222 0.000 1.133 151 S CA -1.352 56.937 58.200 0.148 0.000 0.876 151 S CB 0.470 63.762 63.200 0.153 0.000 1.105 151 S HN 0.886 nan 8.310 nan 0.000 0.470 152 C N 1.560 120.955 119.300 0.159 0.000 2.700 152 C HA 0.484 4.942 4.460 -0.003 0.000 0.397 152 C C 1.894 176.975 174.990 0.150 0.000 1.301 152 C CA -0.202 58.900 59.018 0.141 0.000 2.219 152 C CB -0.328 27.463 27.740 0.086 0.000 2.699 152 C HN 0.942 nan 8.230 nan 0.000 0.669 153 E N 1.762 122.025 120.200 0.106 0.000 2.085 153 E HA -0.064 4.284 4.350 -0.003 0.000 0.194 153 E C 2.272 178.908 176.600 0.060 0.000 0.994 153 E CA 1.997 58.420 56.400 0.038 0.000 0.801 153 E CB -0.940 28.777 29.700 0.028 0.000 0.743 153 E HN 1.025 nan 8.360 nan 0.000 0.453 154 G N 0.875 109.721 108.800 0.077 0.000 2.480 154 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.216 154 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.216 154 G C 1.985 176.981 174.900 0.159 0.000 1.200 154 G CA 1.247 46.404 45.100 0.095 0.000 0.782 154 G HN 0.341 nan 8.290 nan 0.000 0.554 155 C N 0.455 119.845 119.300 0.151 0.000 2.413 155 C HA -0.013 4.445 4.460 -0.003 0.000 0.276 155 C C 2.804 177.991 174.990 0.329 0.000 1.248 155 C CA 1.258 60.412 59.018 0.227 0.000 1.742 155 C CB -0.678 27.150 27.740 0.146 0.000 2.017 155 C HN 0.632 nan 8.230 nan 0.000 0.481 156 K N 0.789 121.333 120.400 0.241 0.000 2.059 156 K HA -0.185 4.133 4.320 -0.003 0.000 0.212 156 K C 2.009 178.824 176.600 0.357 0.000 1.050 156 K CA 2.211 58.655 56.287 0.261 0.000 0.927 156 K CB -0.645 31.800 32.500 -0.092 0.000 0.714 156 K HN 0.525 nan 8.250 nan 0.000 0.447 157 G N 0.148 109.092 108.800 0.240 0.000 2.448 157 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 157 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 157 G C 1.248 176.310 174.900 0.271 0.000 1.135 157 G CA 0.338 45.570 45.100 0.221 0.000 0.784 157 G HN 0.398 nan 8.290 nan 0.000 0.543 158 F N 1.017 121.083 119.950 0.192 0.000 2.031 158 F HA 0.046 4.571 4.527 -0.003 0.000 0.295 158 F C 2.188 178.155 175.800 0.277 0.000 1.133 158 F CA 1.233 59.354 58.000 0.202 0.000 1.188 158 F CB -0.647 38.468 39.000 0.192 0.000 0.974 158 F HN 0.123 nan 8.300 nan 0.000 0.473 159 F N 1.702 121.772 119.950 0.200 0.000 2.043 159 F HA -0.316 4.209 4.527 -0.004 0.000 0.297 159 F C 2.696 178.463 175.800 -0.055 0.000 1.118 159 F CA 2.735 60.798 58.000 0.106 0.000 1.202 159 F CB -0.900 38.206 39.000 0.178 0.000 0.965 159 F HN 0.091 nan 8.300 nan 0.000 0.482 160 K N 0.105 120.568 120.400 0.105 0.000 2.034 160 K HA -0.278 4.040 4.320 -0.003 0.000 0.214 160 K C 2.297 178.806 176.600 -0.152 0.000 1.051 160 K CA 2.226 58.480 56.287 -0.055 0.000 0.931 160 K CB -0.299 32.321 32.500 0.201 0.000 0.715 160 K HN 0.295 nan 8.250 nan 0.000 0.446 161 R N -0.283 120.155 120.500 -0.104 0.000 2.075 161 R HA -0.058 4.280 4.340 -0.003 0.000 0.232 161 R C 2.465 178.612 176.300 -0.253 0.000 1.126 161 R CA 1.858 57.877 56.100 -0.134 0.000 0.963 161 R CB -0.518 29.741 30.300 -0.068 0.000 0.858 161 R HN 0.327 nan 8.270 nan 0.000 0.435 162 T N 0.982 115.309 114.554 -0.378 0.000 2.665 162 T HA -0.140 4.208 4.350 -0.003 0.000 0.268 162 T C 2.027 176.401 174.700 -0.543 0.000 1.035 162 T CA 1.591 63.368 62.100 -0.539 0.000 1.151 162 T CB -0.277 68.154 68.868 -0.728 0.000 0.862 162 T HN 0.004 nan 8.240 nan 0.000 0.438 163 V N 1.268 120.863 119.914 -0.532 0.000 2.295 163 V HA -0.166 3.952 4.120 -0.003 0.000 0.246 163 V C 2.649 178.559 176.094 -0.308 0.000 1.049 163 V CA 1.633 63.657 62.300 -0.461 0.000 1.024 163 V CB -0.562 30.931 31.823 -0.551 0.000 0.648 163 V HN 0.381 nan 8.190 nan 0.000 0.447 164 R N 0.169 120.519 120.500 -0.249 0.000 2.061 164 R HA -0.051 4.287 4.340 -0.003 0.000 0.230 164 R C 2.037 178.242 176.300 -0.158 0.000 1.140 164 R CA 0.902 56.902 56.100 -0.167 0.000 0.940 164 R CB -0.301 29.929 30.300 -0.117 0.000 0.839 164 R HN 0.293 nan 8.270 nan 0.000 0.429 165 K N 1.306 121.605 120.400 -0.168 0.000 2.611 165 K HA -0.052 4.266 4.320 -0.003 0.000 0.193 165 K C -0.496 175.990 176.600 -0.190 0.000 1.026 165 K CA 0.261 56.458 56.287 -0.151 0.000 1.063 165 K CB -0.682 31.740 32.500 -0.129 0.000 0.839 165 K HN 0.201 nan 8.250 nan 0.000 0.505 166 D N 1.063 121.323 120.400 -0.232 0.000 2.886 166 D HA -0.188 4.450 4.640 -0.003 0.000 0.221 166 D C -0.996 175.127 176.300 -0.295 0.000 1.227 166 D CA 0.419 54.267 54.000 -0.253 0.000 0.746 166 D CB -0.691 40.004 40.800 -0.176 0.000 0.935 166 D HN 0.173 nan 8.370 nan 0.000 0.399 167 L N 0.940 121.900 121.223 -0.439 0.000 2.343 167 L HA 0.523 4.861 4.340 -0.003 0.000 0.275 167 L C 0.711 177.180 176.870 -0.669 0.000 1.056 167 L CA -0.673 53.847 54.840 -0.534 0.000 0.804 167 L CB 1.827 43.469 42.059 -0.695 0.000 1.203 167 L HN 0.029 nan 8.230 nan 0.000 0.440 168 T N 1.359 115.628 114.554 -0.476 0.000 2.977 168 T HA 0.414 4.762 4.350 -0.003 0.000 0.346 168 T C -0.401 174.192 174.700 -0.177 0.000 1.140 168 T CA -0.402 61.499 62.100 -0.332 0.000 1.040 168 T CB -0.064 68.711 68.868 -0.155 0.000 1.046 168 T HN 0.190 nan 8.240 nan 0.000 0.494 169 Y N 1.463 121.786 120.300 0.039 0.000 2.299 169 Y HA 0.476 5.024 4.550 -0.003 0.000 0.335 169 Y C 1.266 177.262 175.900 0.160 0.000 1.287 169 Y CA -0.673 57.505 58.100 0.130 0.000 1.424 169 Y CB 0.874 39.471 38.460 0.227 0.000 1.326 169 Y HN 0.355 nan 8.280 nan 0.000 0.567 170 T N 0.729 115.443 114.554 0.267 0.000 2.971 170 T HA 0.179 4.527 4.350 -0.003 0.000 0.304 170 T C -1.325 173.347 174.700 -0.046 0.000 1.038 170 T CA -0.720 61.377 62.100 -0.005 0.000 1.007 170 T CB 1.140 69.995 68.868 -0.022 0.000 1.055 170 T HN 0.789 nan 8.240 nan 0.000 0.451 171 C N 3.529 122.650 119.300 -0.299 0.000 2.499 171 C HA 0.323 4.781 4.460 -0.003 0.000 0.386 171 C C 1.821 176.763 174.990 -0.079 0.000 1.293 171 C CA -0.333 58.612 59.018 -0.121 0.000 1.884 171 C CB -0.706 26.942 27.740 -0.154 0.000 2.509 171 C HN 0.971 nan 8.230 nan 0.000 0.566 172 R N 2.298 122.788 120.500 -0.016 0.000 2.200 172 R HA 0.083 4.421 4.340 -0.003 0.000 0.208 172 R C 0.229 176.524 176.300 -0.008 0.000 1.033 172 R CA 0.726 56.819 56.100 -0.012 0.000 1.000 172 R CB 0.129 30.432 30.300 0.004 0.000 0.906 172 R HN 0.740 nan 8.270 nan 0.000 0.462 173 D N -0.218 120.183 120.400 0.002 0.000 2.384 173 D HA 0.119 4.757 4.640 -0.003 0.000 0.257 173 D C 0.538 176.843 176.300 0.008 0.000 1.226 173 D CA -0.258 53.747 54.000 0.009 0.000 1.129 173 D CB 0.204 41.017 40.800 0.022 0.000 1.197 173 D HN -0.131 nan 8.370 nan 0.000 0.571 174 N N 0.490 119.205 118.700 0.025 0.000 2.279 174 N HA 0.072 4.810 4.740 -0.003 0.000 0.226 174 N C -0.584 174.963 175.510 0.061 0.000 1.126 174 N CA 0.109 53.177 53.050 0.031 0.000 0.846 174 N CB 0.571 39.075 38.487 0.029 0.000 1.050 174 N HN 0.298 nan 8.380 nan 0.000 0.502 175 K N 0.088 120.543 120.400 0.093 0.000 3.088 175 K HA -0.208 4.110 4.320 -0.003 0.000 0.273 175 K C -0.455 176.238 176.600 0.156 0.000 1.111 175 K CA 0.883 57.294 56.287 0.207 0.000 0.803 175 K CB -1.154 31.491 32.500 0.241 0.000 1.226 175 K HN 0.179 nan 8.250 nan 0.000 0.485 176 D N -0.128 120.332 120.400 0.101 0.000 2.599 176 D HA 0.140 4.778 4.640 -0.003 0.000 0.249 176 D C -0.530 175.802 176.300 0.053 0.000 1.313 176 D CA -0.344 53.696 54.000 0.068 0.000 0.815 176 D CB 0.471 41.301 40.800 0.050 0.000 1.077 176 D HN 0.284 nan 8.370 nan 0.000 0.492 177 C N 1.626 120.964 119.300 0.063 0.000 2.632 177 C HA 0.288 4.746 4.460 -0.003 0.000 0.415 177 C C 0.863 175.866 174.990 0.022 0.000 1.332 177 C CA -0.835 58.208 59.018 0.041 0.000 1.874 177 C CB -0.811 26.958 27.740 0.048 0.000 2.596 177 C HN 0.316 nan 8.230 nan 0.000 0.590 178 L N 4.197 125.426 121.223 0.010 0.000 2.452 178 L HA 0.432 4.770 4.340 -0.003 0.000 0.267 178 L C 0.077 176.939 176.870 -0.014 0.000 1.188 178 L CA 0.164 55.004 54.840 -0.001 0.000 0.821 178 L CB 0.257 42.315 42.059 -0.002 0.000 1.102 178 L HN 0.555 nan 8.230 nan 0.000 0.470 179 I N 1.149 121.706 120.570 -0.021 0.000 2.466 179 I HA 0.253 4.421 4.170 -0.003 0.000 0.279 179 I C -0.753 175.345 176.117 -0.032 0.000 1.033 179 I CA -0.406 60.870 61.300 -0.039 0.000 1.123 179 I CB 1.592 39.561 38.000 -0.051 0.000 1.237 179 I HN 0.554 nan 8.210 nan 0.000 0.460 180 D N 3.995 124.376 120.400 -0.032 0.000 2.449 180 D HA 0.230 4.868 4.640 -0.003 0.000 0.250 180 D C 1.133 177.417 176.300 -0.027 0.000 1.050 180 D CA -0.666 53.320 54.000 -0.023 0.000 1.024 180 D CB 1.787 42.577 40.800 -0.018 0.000 1.218 180 D HN 0.399 nan 8.370 nan 0.000 0.566 181 K N -0.187 120.203 120.400 -0.017 0.000 2.211 181 K HA -0.140 4.178 4.320 -0.003 0.000 0.204 181 K C 0.358 176.947 176.600 -0.019 0.000 1.047 181 K CA 0.903 57.181 56.287 -0.014 0.000 0.935 181 K CB 0.059 32.555 32.500 -0.007 0.000 0.728 181 K HN 0.439 nan 8.250 nan 0.000 0.452 182 R N -0.176 120.312 120.500 -0.020 0.000 2.711 182 R HA 0.106 4.444 4.340 -0.003 0.000 0.284 182 R C -0.718 175.565 176.300 -0.028 0.000 0.968 182 R CA -0.185 55.903 56.100 -0.021 0.000 0.924 182 R CB 0.899 31.191 30.300 -0.014 0.000 1.162 182 R HN 0.284 nan 8.270 nan 0.000 0.465 183 Q N 0.730 120.511 119.800 -0.031 0.000 2.494 183 Q HA -0.278 4.060 4.340 -0.003 0.000 0.272 183 Q C -0.394 175.573 176.000 -0.055 0.000 1.145 183 Q CA 1.828 57.610 55.803 -0.036 0.000 0.943 183 Q CB -1.433 27.291 28.738 -0.024 0.000 1.338 183 Q HN 1.000 nan 8.270 nan 0.000 0.492 184 R N -0.837 119.616 120.500 -0.077 0.000 2.175 184 R HA 0.169 4.507 4.340 -0.003 0.000 0.202 184 R C 1.170 177.363 176.300 -0.179 0.000 1.018 184 R CA 0.479 56.506 56.100 -0.122 0.000 1.029 184 R CB -0.165 30.060 30.300 -0.124 0.000 0.959 184 R HN 0.154 nan 8.270 nan 0.000 0.480 185 N N 1.269 119.885 118.700 -0.140 0.000 2.571 185 N HA -0.053 4.685 4.740 -0.003 0.000 0.189 185 N C 1.313 176.762 175.510 -0.101 0.000 1.154 185 N CA 0.342 53.308 53.050 -0.141 0.000 0.907 185 N CB 0.083 38.524 38.487 -0.077 0.000 0.977 185 N HN 0.172 nan 8.380 nan 0.000 0.449 186 R N 0.894 121.344 120.500 -0.083 0.000 2.080 186 R HA -0.051 4.287 4.340 -0.003 0.000 0.236 186 R C 0.644 176.918 176.300 -0.043 0.000 1.137 186 R CA 1.151 57.222 56.100 -0.049 0.000 0.943 186 R CB -0.342 29.937 30.300 -0.035 0.000 0.846 186 R HN 0.292 nan 8.270 nan 0.000 0.431 187 C N -0.497 118.768 119.300 -0.058 0.000 2.446 187 C HA 0.427 4.885 4.460 -0.003 0.000 0.329 187 C C 0.904 175.850 174.990 -0.074 0.000 1.166 187 C CA -0.841 58.161 59.018 -0.027 0.000 1.341 187 C CB 1.755 29.517 27.740 0.037 0.000 1.970 187 C HN 0.641 nan 8.230 nan 0.000 0.452 188 Q N 2.025 121.753 119.800 -0.119 0.000 2.119 188 Q HA -0.132 4.206 4.340 -0.003 0.000 0.201 188 Q C 1.334 177.368 176.000 0.057 0.000 0.972 188 Q CA 1.928 57.593 55.803 -0.230 0.000 0.847 188 Q CB -0.088 28.140 28.738 -0.850 0.000 0.903 188 Q HN 0.957 nan 8.270 nan 0.000 0.433 189 Y N 0.848 121.197 120.300 0.082 0.000 2.097 189 Y HA -0.325 4.223 4.550 -0.004 0.000 0.282 189 Y C 2.243 178.291 175.900 0.246 0.000 1.152 189 Y CA 1.533 59.801 58.100 0.280 0.000 1.136 189 Y CB -0.519 38.068 38.460 0.211 0.000 0.975 189 Y HN 0.115 nan 8.280 nan 0.000 0.498 190 C N 0.674 120.087 119.300 0.188 0.000 2.425 190 C HA -0.114 4.344 4.460 -0.003 0.000 0.277 190 C C 2.799 177.788 174.990 -0.002 0.000 1.280 190 C CA 1.337 60.387 59.018 0.054 0.000 1.744 190 C CB -1.382 26.428 27.740 0.116 0.000 1.989 190 C HN 0.613 nan 8.230 nan 0.000 0.491 191 R N -0.331 120.168 120.500 -0.003 0.000 2.070 191 R HA -0.186 4.152 4.340 -0.003 0.000 0.233 191 R C 2.312 178.709 176.300 0.161 0.000 1.137 191 R CA 1.900 57.961 56.100 -0.065 0.000 0.945 191 R CB -0.708 29.331 30.300 -0.436 0.000 0.845 191 R HN 0.578 nan 8.270 nan 0.000 0.430 192 Y N 1.483 121.992 120.300 0.349 0.000 2.145 192 Y HA -0.228 4.320 4.550 -0.004 0.000 0.286 192 Y C 2.291 178.304 175.900 0.188 0.000 1.145 192 Y CA 1.799 60.189 58.100 0.484 0.000 1.148 192 Y CB -0.077 38.685 38.460 0.503 0.000 0.981 192 Y HN 0.169 nan 8.280 nan 0.000 0.507 193 Q N 0.211 120.015 119.800 0.007 0.000 2.170 193 Q HA -0.216 4.122 4.340 -0.003 0.000 0.203 193 Q C 2.154 178.087 176.000 -0.112 0.000 0.976 193 Q CA 1.633 57.354 55.803 -0.137 0.000 0.858 193 Q CB -0.336 28.247 28.738 -0.259 0.000 0.907 193 Q HN 0.338 nan 8.270 nan 0.000 0.433 194 K N 0.374 120.734 120.400 -0.067 0.000 2.148 194 K HA -0.063 4.255 4.320 -0.003 0.000 0.204 194 K C 2.005 178.558 176.600 -0.079 0.000 1.050 194 K CA 0.943 57.197 56.287 -0.054 0.000 0.942 194 K CB -0.307 32.173 32.500 -0.033 0.000 0.724 194 K HN 0.149 nan 8.250 nan 0.000 0.446 195 C N -0.002 119.235 119.300 -0.104 0.000 2.462 195 C HA 0.003 4.461 4.460 -0.003 0.000 0.278 195 C C 2.394 177.240 174.990 -0.239 0.000 1.253 195 C CA 0.488 59.396 59.018 -0.183 0.000 1.713 195 C CB -0.937 26.695 27.740 -0.180 0.000 2.049 195 C HN 0.476 nan 8.230 nan 0.000 0.477 196 L N 1.227 122.300 121.223 -0.251 0.000 2.013 196 L HA -0.220 4.118 4.340 -0.003 0.000 0.212 196 L C 2.906 179.711 176.870 -0.108 0.000 1.073 196 L CA 1.867 56.605 54.840 -0.170 0.000 0.753 196 L CB -0.939 41.032 42.059 -0.147 0.000 0.890 196 L HN 0.372 nan 8.230 nan 0.000 0.432 197 A N -0.421 122.344 122.820 -0.092 0.000 1.883 197 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 197 A C 2.086 179.634 177.584 -0.060 0.000 1.186 197 A CA 1.572 53.574 52.037 -0.059 0.000 0.624 197 A CB -0.401 18.572 19.000 -0.045 0.000 0.822 197 A HN 0.335 nan 8.150 nan 0.000 0.444 198 M N -0.653 118.901 119.600 -0.076 0.000 2.740 198 M HA 0.111 4.589 4.480 -0.003 0.000 0.230 198 M C 1.330 177.574 176.300 -0.093 0.000 1.100 198 M CA 0.765 56.023 55.300 -0.070 0.000 1.047 198 M CB -1.339 31.222 32.600 -0.065 0.000 1.652 198 M HN 0.798 nan 8.290 nan 0.000 0.528 199 G N 1.562 110.302 108.800 -0.100 0.000 2.160 199 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.244 199 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.244 199 G C 0.146 174.961 174.900 -0.141 0.000 1.022 199 G CA 0.114 45.154 45.100 -0.100 0.000 0.741 199 G HN 0.501 nan 8.290 nan 0.000 0.508 200 M N 0.828 120.284 119.600 -0.239 0.000 2.251 200 M HA 0.340 4.818 4.480 -0.003 0.000 0.346 200 M C 0.640 176.810 176.300 -0.218 0.000 1.499 200 M CA 0.236 55.282 55.300 -0.423 0.000 1.128 200 M CB 0.155 32.180 32.600 -0.959 0.000 1.809 200 M HN 0.169 nan 8.290 nan 0.000 0.464 201 K N 4.090 124.463 120.400 -0.045 0.000 2.297 201 K HA 0.123 4.441 4.320 -0.003 0.000 0.286 201 K C 0.797 177.581 176.600 0.307 0.000 1.053 201 K CA -0.339 56.022 56.287 0.123 0.000 0.940 201 K CB 1.042 33.594 32.500 0.086 0.000 1.019 201 K HN 0.653 nan 8.250 nan 0.000 0.475 202 R N 2.776 123.446 120.500 0.282 0.000 2.075 202 R HA -0.102 4.236 4.340 -0.003 0.000 0.226 202 R C 0.693 177.011 176.300 0.029 0.000 1.114 202 R CA 1.196 57.375 56.100 0.132 0.000 0.972 202 R CB 0.227 30.555 30.300 0.047 0.000 0.869 202 R HN 0.570 nan 8.270 nan 0.000 0.437 203 E N 0.790 121.020 120.200 0.049 0.000 2.401 203 E HA -0.122 4.226 4.350 -0.003 0.000 0.199 203 E C 1.647 178.284 176.600 0.061 0.000 1.023 203 E CA 0.927 57.346 56.400 0.032 0.000 0.859 203 E CB -0.045 29.675 29.700 0.032 0.000 0.780 203 E HN 0.508 nan 8.360 nan 0.000 0.523 204 A N 1.164 124.050 122.820 0.110 0.000 1.968 204 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 204 A C 1.483 179.204 177.584 0.227 0.000 1.169 204 A CA 0.216 52.370 52.037 0.195 0.000 0.638 204 A CB -0.072 19.117 19.000 0.316 0.000 0.812 204 A HN 0.081 nan 8.150 nan 0.000 0.446 205 V N 2.278 122.231 119.914 0.064 0.000 2.450 205 V HA -0.003 4.115 4.120 -0.003 0.000 0.281 205 V C 0.556 176.680 176.094 0.050 0.000 1.019 205 V CA 0.088 62.392 62.300 0.007 0.000 1.062 205 V CB 0.081 31.750 31.823 -0.257 0.000 0.979 205 V HN 0.600 nan 8.190 nan 0.000 0.477 206 Q N 2.858 122.723 119.800 0.110 0.000 2.526 206 Q HA 0.245 4.583 4.340 -0.003 0.000 0.207 206 Q C 0.355 176.371 176.000 0.027 0.000 1.078 206 Q CA -0.320 55.521 55.803 0.063 0.000 1.041 206 Q CB 0.825 29.607 28.738 0.074 0.000 1.228 206 Q HN 0.809 nan 8.270 nan 0.000 0.603 207 E N 1.416 121.625 120.200 0.015 0.000 2.115 207 E HA 0.007 4.355 4.350 -0.003 0.000 0.282 207 E C -0.827 175.774 176.600 0.002 0.000 0.987 207 E CA -0.257 56.141 56.400 -0.002 0.000 0.797 207 E CB 0.685 30.381 29.700 -0.007 0.000 1.086 207 E HN 0.479 nan 8.360 nan 0.000 0.397 208 E N 5.016 125.214 120.200 -0.004 0.000 3.417 208 E HA -0.221 4.127 4.350 -0.003 0.000 0.279 208 E C -0.788 175.813 176.600 0.001 0.000 0.851 208 E CA 0.575 56.974 56.400 -0.001 0.000 0.980 208 E CB 0.482 30.175 29.700 -0.012 0.000 0.934 208 E HN 0.475 nan 8.360 nan 0.000 0.541 209 R N 4.219 124.723 120.500 0.007 0.000 2.272 209 R HA 0.155 4.493 4.340 -0.003 0.000 0.334 209 R C -0.218 176.083 176.300 0.002 0.000 1.117 209 R CA -0.262 55.842 56.100 0.006 0.000 0.966 209 R CB 0.614 30.920 30.300 0.010 0.000 1.049 209 R HN 0.503 nan 8.270 nan 0.000 0.477 210 Q N 1.709 121.508 119.800 -0.001 0.000 2.590 210 Q HA 0.426 4.764 4.340 -0.003 0.000 0.295 210 Q C -0.532 175.465 176.000 -0.004 0.000 0.973 210 Q CA -0.934 54.868 55.803 -0.003 0.000 0.768 210 Q CB 1.682 30.416 28.738 -0.006 0.000 1.479 210 Q HN 0.384 nan 8.270 nan 0.000 0.419 227 N N 1.317 120.038 118.700 0.035 0.000 2.458 227 N HA 0.248 4.986 4.740 -0.003 0.000 0.274 227 N C -0.914 174.616 175.510 0.033 0.000 1.242 227 N CA 0.023 53.089 53.050 0.027 0.000 0.904 227 N CB 1.223 39.725 38.487 0.025 0.000 1.206 227 N HN 0.432 nan 8.380 nan 0.000 0.510 228 E N 0.559 120.783 120.200 0.040 0.000 3.351 228 E HA 0.131 4.479 4.350 -0.003 0.000 0.220 228 E C -0.334 176.297 176.600 0.051 0.000 1.150 228 E CA -0.087 56.344 56.400 0.051 0.000 1.359 228 E CB 0.365 30.105 29.700 0.067 0.000 1.365 228 E HN 0.228 nan 8.360 nan 0.000 0.434 229 D N 0.297 120.711 120.400 0.023 0.000 2.317 229 D HA -0.060 4.578 4.640 -0.003 0.000 0.211 229 D C 0.523 176.828 176.300 0.009 0.000 0.966 229 D CA 0.671 54.677 54.000 0.010 0.000 0.876 229 D CB 0.238 40.997 40.800 -0.069 0.000 0.927 229 D HN 0.060 nan 8.370 nan 0.000 0.519 230 M N 1.053 120.663 119.600 0.017 0.000 2.389 230 M HA 0.267 4.745 4.480 -0.003 0.000 0.206 230 M C -2.707 173.637 176.300 0.074 0.000 0.976 230 M CA -2.642 52.687 55.300 0.048 0.000 0.648 230 M CB 1.234 33.845 32.600 0.019 0.000 1.474 230 M HN -0.314 nan 8.290 nan 0.000 0.398 231 P HA -0.016 nan 4.420 nan 0.000 0.264 231 P C 0.747 178.099 177.300 0.087 0.000 1.193 231 P CA 0.117 63.271 63.100 0.089 0.000 0.763 231 P CB 0.834 32.587 31.700 0.087 0.000 0.810 232 V N 2.763 122.739 119.914 0.104 0.000 2.720 232 V HA -0.208 3.910 4.120 -0.003 0.000 0.256 232 V C 2.194 178.348 176.094 0.099 0.000 1.082 232 V CA 1.818 64.179 62.300 0.101 0.000 1.101 232 V CB -1.313 30.625 31.823 0.191 0.000 0.693 232 V HN 0.432 nan 8.190 nan 0.000 0.479 233 E N 0.483 120.746 120.200 0.104 0.000 2.008 233 E HA -0.092 4.256 4.350 -0.003 0.000 0.191 233 E C 2.404 179.046 176.600 0.070 0.000 0.986 233 E CA 0.936 57.392 56.400 0.093 0.000 0.807 233 E CB -0.384 29.367 29.700 0.085 0.000 0.766 233 E HN 0.410 nan 8.360 nan 0.000 0.450 234 R N 0.374 120.909 120.500 0.058 0.000 2.134 234 R HA -0.205 4.133 4.340 -0.003 0.000 0.248 234 R C 2.386 178.699 176.300 0.023 0.000 1.143 234 R CA 1.604 57.726 56.100 0.037 0.000 0.957 234 R CB -0.757 29.564 30.300 0.035 0.000 0.867 234 R HN 0.225 nan 8.270 nan 0.000 0.441 235 I N 0.470 121.056 120.570 0.026 0.000 2.058 235 I HA -0.342 3.826 4.170 -0.003 0.000 0.235 235 I C 2.477 178.636 176.117 0.070 0.000 1.053 235 I CA 1.139 62.451 61.300 0.021 0.000 1.313 235 I CB -0.519 37.496 38.000 0.025 0.000 1.039 235 I HN 0.158 nan 8.210 nan 0.000 0.396 236 L N 1.295 122.561 121.223 0.073 0.000 2.010 236 L HA -0.309 4.029 4.340 -0.003 0.000 0.219 236 L C 2.541 179.472 176.870 0.102 0.000 1.077 236 L CA 2.396 57.291 54.840 0.092 0.000 0.773 236 L CB -0.961 41.158 42.059 0.100 0.000 0.892 236 L HN 0.421 nan 8.230 nan 0.000 0.436 237 E N -0.714 119.537 120.200 0.085 0.000 2.160 237 E HA -0.256 4.092 4.350 -0.003 0.000 0.195 237 E C 1.914 178.569 176.600 0.091 0.000 0.991 237 E CA 1.304 57.752 56.400 0.079 0.000 0.810 237 E CB -0.190 29.547 29.700 0.062 0.000 0.742 237 E HN 0.666 nan 8.360 nan 0.000 0.466 238 A N 0.941 123.815 122.820 0.090 0.000 1.930 238 A HA -0.114 4.204 4.320 -0.003 0.000 0.215 238 A C 1.951 179.710 177.584 0.291 0.000 1.176 238 A CA 1.278 53.385 52.037 0.116 0.000 0.632 238 A CB -0.295 18.673 19.000 -0.053 0.000 0.819 238 A HN 0.246 nan 8.150 nan 0.000 0.445 239 E N -0.502 119.873 120.200 0.292 0.000 2.526 239 E HA 0.105 4.453 4.350 -0.003 0.000 0.198 239 E C 1.254 177.952 176.600 0.163 0.000 1.091 239 E CA 0.287 56.852 56.400 0.275 0.000 0.880 239 E CB -0.273 29.551 29.700 0.207 0.000 0.873 239 E HN 0.648 nan 8.360 nan 0.000 0.527 240 L N -1.477 119.835 121.223 0.149 0.000 2.541 240 L HA 0.309 4.647 4.340 -0.003 0.000 0.187 240 L C 1.813 178.743 176.870 0.100 0.000 1.098 240 L CA 0.645 55.550 54.840 0.107 0.000 0.846 240 L CB -0.268 41.847 42.059 0.093 0.000 1.151 240 L HN 0.072 nan 8.230 nan 0.000 0.492 241 A N -0.531 122.354 122.820 0.108 0.000 2.258 241 A HA 0.066 4.384 4.320 -0.003 0.000 0.206 241 A C 1.007 178.647 177.584 0.094 0.000 1.222 241 A CA 0.718 52.809 52.037 0.089 0.000 0.822 241 A CB -0.282 18.767 19.000 0.082 0.000 0.804 241 A HN 0.189 nan 8.150 nan 0.000 0.483 242 V N 0.741 120.719 119.914 0.106 0.000 2.724 242 V HA 0.296 4.414 4.120 -0.003 0.000 0.341 242 V C -0.469 175.676 176.094 0.085 0.000 1.254 242 V CA 0.012 62.380 62.300 0.112 0.000 1.261 242 V CB -0.445 31.476 31.823 0.163 0.000 1.445 242 V HN 0.698 nan 8.190 nan 0.000 0.652 266 T N 1.262 115.778 114.554 -0.062 0.000 3.023 266 T HA -0.043 4.305 4.350 -0.003 0.000 0.266 266 T C 1.497 176.186 174.700 -0.017 0.000 1.093 266 T CA 1.524 63.590 62.100 -0.057 0.000 1.129 266 T CB -0.240 68.581 68.868 -0.078 0.000 0.899 266 T HN 0.416 nan 8.240 nan 0.000 0.491 267 N N 1.168 119.861 118.700 -0.012 0.000 2.331 267 N HA 0.107 4.845 4.740 -0.003 0.000 0.180 267 N C 1.700 177.218 175.510 0.013 0.000 1.019 267 N CA 0.732 53.781 53.050 -0.002 0.000 0.881 267 N CB 0.026 38.507 38.487 -0.009 0.000 0.972 267 N HN 0.415 nan 8.380 nan 0.000 0.435 268 I N 0.456 121.045 120.570 0.031 0.000 2.584 268 I HA -0.127 4.041 4.170 -0.003 0.000 0.255 268 I C 1.638 177.802 176.117 0.078 0.000 1.145 268 I CA 0.521 61.851 61.300 0.050 0.000 1.462 268 I CB -0.079 37.976 38.000 0.091 0.000 1.102 268 I HN 0.075 nan 8.210 nan 0.000 0.433 269 C N 0.441 119.786 119.300 0.075 0.000 2.472 269 C HA -0.048 4.410 4.460 -0.003 0.000 0.278 269 C C 2.605 177.626 174.990 0.051 0.000 1.447 269 C CA 0.376 59.440 59.018 0.076 0.000 1.773 269 C CB -1.256 26.520 27.740 0.061 0.000 1.793 269 C HN 0.524 nan 8.230 nan 0.000 0.544 270 Q N 0.818 120.645 119.800 0.045 0.000 2.123 270 Q HA 0.021 4.359 4.340 -0.003 0.000 0.196 270 Q C 2.584 178.621 176.000 0.062 0.000 0.958 270 Q CA 1.380 57.212 55.803 0.048 0.000 0.841 270 Q CB -0.230 28.529 28.738 0.035 0.000 0.915 270 Q HN 0.690 nan 8.270 nan 0.000 0.455 271 A N 1.197 124.051 122.820 0.056 0.000 1.930 271 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 271 A C 2.231 179.865 177.584 0.084 0.000 1.175 271 A CA 1.387 53.462 52.037 0.063 0.000 0.627 271 A CB -0.618 18.405 19.000 0.038 0.000 0.815 271 A HN 0.364 nan 8.150 nan 0.000 0.443 272 A N 0.326 123.202 122.820 0.093 0.000 1.834 272 A HA -0.273 4.045 4.320 -0.003 0.000 0.216 272 A C 2.008 179.596 177.584 0.007 0.000 1.203 272 A CA 1.986 54.087 52.037 0.107 0.000 0.621 272 A CB -0.926 18.164 19.000 0.150 0.000 0.841 272 A HN 0.575 nan 8.150 nan 0.000 0.446 273 D N -0.387 119.995 120.400 -0.030 0.000 2.116 273 D HA -0.248 4.390 4.640 -0.003 0.000 0.193 273 D C 1.961 178.247 176.300 -0.024 0.000 0.998 273 D CA 1.973 55.910 54.000 -0.105 0.000 0.836 273 D CB -0.220 40.572 40.800 -0.014 0.000 0.951 273 D HN 0.526 nan 8.370 nan 0.000 0.449 274 K N -0.120 120.359 120.400 0.132 0.000 2.001 274 K HA -0.191 4.127 4.320 -0.003 0.000 0.214 274 K C 2.218 178.952 176.600 0.224 0.000 1.050 274 K CA 1.326 57.772 56.287 0.265 0.000 0.934 274 K CB -0.049 32.556 32.500 0.176 0.000 0.718 274 K HN 0.058 nan 8.250 nan 0.000 0.443 275 Q N 0.604 120.473 119.800 0.114 0.000 2.443 275 Q HA -0.115 4.223 4.340 -0.003 0.000 0.213 275 Q C 2.045 178.064 176.000 0.032 0.000 0.982 275 Q CA 0.838 56.691 55.803 0.084 0.000 0.894 275 Q CB -0.032 28.746 28.738 0.067 0.000 0.947 275 Q HN 0.465 nan 8.270 nan 0.000 0.480 276 L N -1.150 120.019 121.223 -0.089 0.000 2.044 276 L HA -0.128 4.210 4.340 -0.003 0.000 0.205 276 L C 2.040 178.893 176.870 -0.029 0.000 1.075 276 L CA 0.971 55.617 54.840 -0.323 0.000 0.747 276 L CB -0.453 41.056 42.059 -0.917 0.000 0.903 276 L HN 0.170 nan 8.230 nan 0.000 0.435 277 F N 0.234 120.386 119.950 0.337 0.000 2.161 277 F HA -0.246 4.279 4.527 -0.003 0.000 0.300 277 F C 2.798 178.734 175.800 0.228 0.000 1.089 277 F CA 1.692 59.914 58.000 0.371 0.000 1.282 277 F CB -0.815 38.313 39.000 0.214 0.000 1.010 277 F HN 0.204 nan 8.300 nan 0.000 0.485 278 T N -1.735 113.025 114.554 0.342 0.000 3.085 278 T HA -0.066 4.282 4.350 -0.003 0.000 0.263 278 T C 1.842 176.673 174.700 0.218 0.000 1.127 278 T CA 0.481 62.724 62.100 0.238 0.000 1.103 278 T CB -0.475 68.500 68.868 0.178 0.000 0.921 278 T HN 0.361 nan 8.240 nan 0.000 0.510 279 L N 0.806 122.142 121.223 0.189 0.000 2.156 279 L HA 0.064 4.402 4.340 -0.003 0.000 0.208 279 L C 2.452 179.490 176.870 0.280 0.000 1.095 279 L CA 0.673 55.626 54.840 0.189 0.000 0.770 279 L CB -0.144 41.956 42.059 0.069 0.000 0.914 279 L HN 0.150 nan 8.230 nan 0.000 0.439 280 V N -0.322 119.753 119.914 0.268 0.000 2.626 280 V HA -0.242 3.876 4.120 -0.003 0.000 0.252 280 V C 2.299 178.538 176.094 0.242 0.000 1.067 280 V CA 1.711 64.177 62.300 0.277 0.000 1.081 280 V CB -0.335 31.675 31.823 0.312 0.000 0.686 280 V HN 0.453 nan 8.190 nan 0.000 0.468 281 E N -0.365 119.976 120.200 0.235 0.000 2.028 281 E HA -0.229 4.119 4.350 -0.003 0.000 0.190 281 E C 1.862 178.571 176.600 0.182 0.000 0.984 281 E CA 1.604 58.118 56.400 0.190 0.000 0.800 281 E CB -0.405 29.404 29.700 0.182 0.000 0.758 281 E HN 0.603 nan 8.360 nan 0.000 0.448 282 W N 1.381 122.701 121.300 0.033 0.000 2.315 282 W HA -0.287 4.371 4.660 -0.003 0.000 0.323 282 W C 2.199 178.688 176.519 -0.050 0.000 1.233 282 W CA 3.047 60.385 57.345 -0.011 0.000 1.267 282 W CB -0.923 28.513 29.460 -0.039 0.000 1.160 282 W HN 0.152 nan 8.180 nan 0.000 0.474 283 A N 0.581 123.312 122.820 -0.150 0.000 1.917 283 A HA -0.292 4.026 4.320 -0.003 0.000 0.219 283 A C 2.004 179.448 177.584 -0.235 0.000 1.182 283 A CA 2.378 54.037 52.037 -0.629 0.000 0.633 283 A CB -0.934 17.770 19.000 -0.493 0.000 0.819 283 A HN 0.464 nan 8.150 nan 0.000 0.448 284 K N -0.785 119.660 120.400 0.076 0.000 2.063 284 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 284 K C 2.208 178.840 176.600 0.053 0.000 1.048 284 K CA 1.623 58.016 56.287 0.177 0.000 0.928 284 K CB -0.193 32.388 32.500 0.135 0.000 0.713 284 K HN 0.462 nan 8.250 nan 0.000 0.442 285 R N 0.466 120.929 120.500 -0.062 0.000 2.189 285 R HA 0.017 4.355 4.340 -0.003 0.000 0.218 285 R C 0.457 176.671 176.300 -0.143 0.000 1.074 285 R CA 0.357 56.406 56.100 -0.085 0.000 0.991 285 R CB -0.080 30.174 30.300 -0.076 0.000 0.883 285 R HN 0.100 nan 8.270 nan 0.000 0.457 286 I N 3.403 123.793 120.570 -0.301 0.000 2.505 286 I HA 0.118 4.286 4.170 -0.003 0.000 0.287 286 I C -2.118 174.021 176.117 0.036 0.000 1.104 286 I CA -3.272 57.860 61.300 -0.279 0.000 1.387 286 I CB -0.212 37.391 38.000 -0.661 0.000 1.404 286 I HN -0.289 nan 8.210 nan 0.000 0.528 287 P HA -0.127 nan 4.420 nan 0.000 0.264 287 P C 0.127 177.696 177.300 0.448 0.000 1.156 287 P CA 0.901 64.157 63.100 0.262 0.000 0.756 287 P CB 0.050 31.960 31.700 0.349 0.000 0.764 288 H N -0.750 118.376 119.070 0.093 0.000 3.580 288 H HA -0.262 4.293 4.556 -0.003 0.000 0.224 288 H C 0.915 176.314 175.328 0.118 0.000 1.047 288 H CA 1.361 57.441 56.048 0.053 0.000 1.204 288 H CB -2.393 27.348 29.762 -0.036 0.000 1.193 288 H HN 0.434 nan 8.280 nan 0.000 0.319 289 F N 1.977 122.058 119.950 0.218 0.000 2.039 289 F HA -0.162 4.363 4.527 -0.003 0.000 0.294 289 F C 2.359 178.220 175.800 0.103 0.000 1.130 289 F CA 1.874 60.009 58.000 0.226 0.000 1.189 289 F CB -0.620 38.463 39.000 0.137 0.000 0.983 289 F HN 0.175 nan 8.300 nan 0.000 0.471 290 S N -0.367 115.249 115.700 -0.140 0.000 2.595 290 S HA -0.128 4.340 4.470 -0.003 0.000 0.235 290 S C 1.387 175.875 174.600 -0.187 0.000 0.974 290 S CA 1.024 59.069 58.200 -0.260 0.000 0.942 290 S CB -0.810 62.360 63.200 -0.049 0.000 0.766 290 S HN 0.637 nan 8.310 nan 0.000 0.536 291 E N 0.485 120.608 120.200 -0.128 0.000 2.481 291 E HA 0.148 4.496 4.350 -0.003 0.000 0.195 291 E C 0.038 176.579 176.600 -0.097 0.000 1.047 291 E CA 0.022 56.364 56.400 -0.096 0.000 0.867 291 E CB -0.144 29.507 29.700 -0.081 0.000 0.858 291 E HN 0.651 nan 8.360 nan 0.000 0.513 292 L N -2.767 118.369 121.223 -0.144 0.000 2.319 292 L HA 0.630 4.968 4.340 -0.003 0.000 0.267 292 L C -2.820 173.959 176.870 -0.151 0.000 1.011 292 L CA -3.197 51.569 54.840 -0.123 0.000 0.818 292 L CB 0.086 42.085 42.059 -0.099 0.000 1.316 292 L HN -0.364 nan 8.230 nan 0.000 0.432 293 P HA 0.006 nan 4.420 nan 0.000 0.266 293 P C 0.931 178.175 177.300 -0.094 0.000 1.186 293 P CA 0.056 63.109 63.100 -0.078 0.000 0.767 293 P CB 0.569 32.242 31.700 -0.046 0.000 0.820 294 L N 1.981 123.160 121.223 -0.072 0.000 2.079 294 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 294 L C 1.480 178.337 176.870 -0.021 0.000 1.081 294 L CA 1.775 56.580 54.840 -0.059 0.000 0.752 294 L CB -0.358 41.683 42.059 -0.031 0.000 0.896 294 L HN 0.362 nan 8.230 nan 0.000 0.433 295 D N -0.032 120.363 120.400 -0.008 0.000 2.123 295 D HA -0.206 4.432 4.640 -0.003 0.000 0.196 295 D C 1.581 177.903 176.300 0.036 0.000 0.992 295 D CA 1.527 55.537 54.000 0.018 0.000 0.833 295 D CB -0.198 40.610 40.800 0.013 0.000 0.954 295 D HN 0.463 nan 8.370 nan 0.000 0.455 296 D N 0.583 120.995 120.400 0.020 0.000 2.183 296 D HA -0.074 4.564 4.640 -0.003 0.000 0.203 296 D C 2.098 178.461 176.300 0.104 0.000 0.969 296 D CA 0.475 54.508 54.000 0.054 0.000 0.842 296 D CB -0.271 40.546 40.800 0.029 0.000 0.957 296 D HN 0.282 nan 8.370 nan 0.000 0.484 297 Q N 0.193 120.003 119.800 0.017 0.000 2.124 297 Q HA -0.093 4.245 4.340 -0.003 0.000 0.202 297 Q C 2.168 178.328 176.000 0.267 0.000 0.977 297 Q CA 0.781 56.620 55.803 0.059 0.000 0.850 297 Q CB 0.212 28.825 28.738 -0.208 0.000 0.901 297 Q HN 0.160 nan 8.270 nan 0.000 0.429 298 V N 0.926 120.936 119.914 0.160 0.000 2.221 298 V HA -0.279 3.839 4.120 -0.003 0.000 0.242 298 V C 2.184 178.383 176.094 0.175 0.000 1.041 298 V CA 1.620 64.020 62.300 0.166 0.000 0.995 298 V CB -0.610 31.280 31.823 0.113 0.000 0.635 298 V HN 0.353 nan 8.190 nan 0.000 0.448 299 I N -0.046 120.609 120.570 0.141 0.000 2.103 299 I HA -0.389 3.779 4.170 -0.003 0.000 0.241 299 I C 2.468 178.680 176.117 0.160 0.000 1.036 299 I CA 2.081 63.460 61.300 0.132 0.000 1.300 299 I CB -0.581 37.481 38.000 0.103 0.000 1.010 299 I HN 0.282 nan 8.210 nan 0.000 0.406 300 L N -0.087 121.258 121.223 0.203 0.000 2.081 300 L HA -0.257 4.081 4.340 -0.003 0.000 0.212 300 L C 2.498 179.480 176.870 0.186 0.000 1.080 300 L CA 1.459 56.431 54.840 0.220 0.000 0.754 300 L CB -0.483 41.791 42.059 0.358 0.000 0.893 300 L HN 0.334 nan 8.230 nan 0.000 0.433 301 L N -1.434 119.924 121.223 0.226 0.000 2.270 301 L HA -0.048 4.290 4.340 -0.003 0.000 0.210 301 L C 2.777 179.780 176.870 0.222 0.000 1.104 301 L CA 0.267 55.224 54.840 0.196 0.000 0.804 301 L CB -0.296 41.897 42.059 0.223 0.000 0.937 301 L HN 0.150 nan 8.230 nan 0.000 0.450 302 R N 0.234 120.861 120.500 0.212 0.000 2.057 302 R HA 0.007 4.345 4.340 -0.003 0.000 0.229 302 R C 2.335 178.794 176.300 0.266 0.000 1.136 302 R CA 1.441 57.692 56.100 0.251 0.000 0.952 302 R CB -0.965 29.442 30.300 0.178 0.000 0.848 302 R HN 0.282 nan 8.270 nan 0.000 0.430 303 A N 0.120 123.031 122.820 0.152 0.000 1.978 303 A HA -0.073 4.245 4.320 -0.003 0.000 0.220 303 A C 1.760 179.337 177.584 -0.012 0.000 1.170 303 A CA 1.898 53.978 52.037 0.071 0.000 0.636 303 A CB -0.488 18.547 19.000 0.057 0.000 0.810 303 A HN 0.436 nan 8.150 nan 0.000 0.448 304 G N -1.669 107.132 108.800 0.002 0.000 4.100 304 G HA2 0.261 4.219 3.960 -0.003 0.000 0.294 304 G HA3 0.261 4.219 3.960 -0.003 0.000 0.294 304 G C 0.906 175.723 174.900 -0.138 0.000 1.040 304 G CA 0.361 45.395 45.100 -0.109 0.000 0.829 304 G HN 0.665 nan 8.290 nan 0.000 0.505 305 W N 1.939 123.181 121.300 -0.097 0.000 2.355 305 W HA -0.187 4.472 4.660 -0.002 0.000 0.309 305 W C 1.554 177.978 176.519 -0.158 0.000 1.206 305 W CA 1.205 58.463 57.345 -0.145 0.000 1.284 305 W CB -1.005 28.346 29.460 -0.181 0.000 1.145 305 W HN 0.294 nan 8.180 nan 0.000 0.502 306 N N 1.545 119.461 118.700 -1.308 0.000 2.069 306 N HA -0.270 4.468 4.740 -0.003 0.000 0.191 306 N C 1.512 176.685 175.510 -0.562 0.000 1.031 306 N CA 2.087 54.450 53.050 -1.145 0.000 0.852 306 N CB -1.154 36.475 38.487 -1.429 0.000 1.018 306 N HN 0.398 nan 8.380 nan 0.000 0.423 307 E N 0.677 120.587 120.200 -0.483 0.000 2.077 307 E HA -0.017 4.331 4.350 -0.003 0.000 0.193 307 E C 2.262 178.660 176.600 -0.336 0.000 0.989 307 E CA 0.808 56.994 56.400 -0.357 0.000 0.800 307 E CB -0.033 29.496 29.700 -0.284 0.000 0.746 307 E HN 0.311 nan 8.360 nan 0.000 0.452 308 L N 0.521 121.558 121.223 -0.309 0.000 1.943 308 L HA -0.266 4.072 4.340 -0.003 0.000 0.215 308 L C 2.551 179.200 176.870 -0.368 0.000 1.074 308 L CA 1.217 55.846 54.840 -0.352 0.000 0.759 308 L CB -0.717 41.130 42.059 -0.353 0.000 0.888 308 L HN 0.223 nan 8.230 nan 0.000 0.433 309 L N -0.320 120.740 121.223 -0.272 0.000 2.064 309 L HA -0.318 4.020 4.340 -0.003 0.000 0.216 309 L C 2.526 179.170 176.870 -0.376 0.000 1.077 309 L CA 1.619 56.334 54.840 -0.208 0.000 0.766 309 L CB -0.514 41.538 42.059 -0.011 0.000 0.890 309 L HN 0.309 nan 8.230 nan 0.000 0.435 310 I N -0.591 119.668 120.570 -0.517 0.000 2.252 310 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 310 I C 2.713 178.300 176.117 -0.884 0.000 1.102 310 I CA 1.038 61.761 61.300 -0.961 0.000 1.385 310 I CB -0.415 37.209 38.000 -0.628 0.000 1.064 310 I HN 0.199 nan 8.210 nan 0.000 0.414 311 A N -0.388 122.114 122.820 -0.530 0.000 2.070 311 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 311 A C 2.441 179.829 177.584 -0.326 0.000 1.159 311 A CA 1.992 53.792 52.037 -0.396 0.000 0.656 311 A CB -0.420 18.383 19.000 -0.329 0.000 0.800 311 A HN 0.368 nan 8.150 nan 0.000 0.453 312 S N -1.101 114.399 115.700 -0.333 0.000 2.387 312 S HA 0.038 4.506 4.470 -0.003 0.000 0.221 312 S C 1.622 176.207 174.600 -0.025 0.000 1.041 312 S CA 0.890 58.988 58.200 -0.171 0.000 0.959 312 S CB -0.476 62.603 63.200 -0.200 0.000 0.843 312 S HN 0.820 nan 8.310 nan 0.000 0.488 313 F N 2.576 122.485 119.950 -0.067 0.000 2.293 313 F HA -0.038 4.487 4.527 -0.004 0.000 0.300 313 F C 2.213 177.985 175.800 -0.047 0.000 1.086 313 F CA 0.883 58.852 58.000 -0.052 0.000 1.375 313 F CB -0.715 38.255 39.000 -0.051 0.000 1.045 313 F HN 0.241 nan 8.300 nan 0.000 0.516 314 S N -0.576 115.201 115.700 0.127 0.000 2.402 314 S HA -0.272 4.196 4.470 -0.003 0.000 0.229 314 S C 1.965 176.647 174.600 0.137 0.000 1.021 314 S CA 1.316 59.598 58.200 0.136 0.000 0.974 314 S CB -1.382 61.707 63.200 -0.184 0.000 0.800 314 S HN 0.750 nan 8.310 nan 0.000 0.484 315 H N 1.261 120.316 119.070 -0.025 0.000 2.403 315 H HA 0.130 4.684 4.556 -0.003 0.000 0.298 315 H C 2.560 177.901 175.328 0.021 0.000 1.059 315 H CA 0.918 56.954 56.048 -0.020 0.000 1.363 315 H CB 0.026 29.757 29.762 -0.051 0.000 1.410 315 H HN 0.411 nan 8.280 nan 0.000 0.528 316 R N 0.526 121.050 120.500 0.041 0.000 2.073 316 R HA -0.062 4.276 4.340 -0.003 0.000 0.234 316 R C 1.688 177.985 176.300 -0.005 0.000 1.134 316 R CA 1.621 57.702 56.100 -0.033 0.000 0.952 316 R CB -0.069 30.248 30.300 0.028 0.000 0.850 316 R HN 0.101 nan 8.270 nan 0.000 0.433 317 S N 0.857 116.596 115.700 0.065 0.000 2.894 317 S HA -0.027 4.441 4.470 -0.003 0.000 0.231 317 S C 1.378 176.013 174.600 0.058 0.000 0.971 317 S CA 0.238 58.476 58.200 0.063 0.000 1.005 317 S CB -0.343 62.906 63.200 0.080 0.000 0.799 317 S HN 0.381 nan 8.310 nan 0.000 0.527 318 I N 1.518 122.105 120.570 0.029 0.000 2.193 318 I HA -0.186 3.982 4.170 -0.003 0.000 0.240 318 I C 2.289 178.425 176.117 0.032 0.000 1.084 318 I CA 1.203 62.523 61.300 0.033 0.000 1.365 318 I CB -0.322 37.685 38.000 0.011 0.000 1.064 318 I HN 0.386 nan 8.210 nan 0.000 0.410 319 A N 0.204 123.033 122.820 0.016 0.000 2.067 319 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 319 A C 1.107 178.724 177.584 0.055 0.000 1.156 319 A CA 0.242 52.297 52.037 0.030 0.000 0.683 319 A CB -0.577 18.434 19.000 0.019 0.000 0.808 319 A HN 0.233 nan 8.150 nan 0.000 0.455 320 V N 1.725 121.685 119.914 0.076 0.000 2.775 320 V HA 0.253 4.371 4.120 -0.003 0.000 0.299 320 V C 0.264 176.421 176.094 0.105 0.000 1.062 320 V CA -0.475 61.897 62.300 0.120 0.000 1.063 320 V CB 1.047 32.977 31.823 0.179 0.000 0.994 320 V HN 0.683 nan 8.190 nan 0.000 0.483 321 K N 2.426 122.892 120.400 0.110 0.000 2.144 321 K HA 0.315 4.633 4.320 -0.003 0.000 0.270 321 K C 0.040 176.708 176.600 0.113 0.000 1.005 321 K CA -0.524 55.824 56.287 0.100 0.000 0.932 321 K CB 0.121 32.677 32.500 0.094 0.000 1.021 321 K HN 0.513 nan 8.250 nan 0.000 0.462 322 D N 0.493 120.925 120.400 0.052 0.000 2.855 322 D HA -0.181 4.457 4.640 -0.003 0.000 0.218 322 D C 0.130 176.369 176.300 -0.102 0.000 1.201 322 D CA 1.912 55.883 54.000 -0.049 0.000 0.600 322 D CB -1.109 39.602 40.800 -0.149 0.000 1.027 322 D HN 0.824 nan 8.370 nan 0.000 0.405 323 G N -1.029 107.831 108.800 0.101 0.000 2.489 323 G HA2 0.491 4.449 3.960 -0.003 0.000 0.291 323 G HA3 0.491 4.449 3.960 -0.003 0.000 0.291 323 G C -0.560 174.474 174.900 0.223 0.000 1.487 323 G CA -0.632 44.611 45.100 0.239 0.000 0.795 323 G HN 0.234 nan 8.290 nan 0.000 0.513 324 I N -1.748 118.971 120.570 0.248 0.000 2.822 324 I HA 0.847 5.015 4.170 -0.003 0.000 0.312 324 I C -0.740 175.354 176.117 -0.038 0.000 1.011 324 I CA -1.334 59.985 61.300 0.031 0.000 1.105 324 I CB 2.281 40.141 38.000 -0.233 0.000 1.291 324 I HN 0.496 nan 8.210 nan 0.000 0.474 325 L N 5.309 126.451 121.223 -0.135 0.000 2.301 325 L HA 0.464 4.802 4.340 -0.003 0.000 0.278 325 L C -0.541 176.212 176.870 -0.195 0.000 1.022 325 L CA -0.719 53.969 54.840 -0.253 0.000 0.854 325 L CB 0.869 42.770 42.059 -0.263 0.000 1.226 325 L HN 0.623 nan 8.230 nan 0.000 0.429 326 L N 4.003 125.112 121.223 -0.190 0.000 2.483 326 L HA 0.080 4.418 4.340 -0.003 0.000 0.276 326 L C 1.303 178.129 176.870 -0.073 0.000 1.213 326 L CA -0.039 54.716 54.840 -0.141 0.000 0.843 326 L CB 0.690 42.688 42.059 -0.101 0.000 1.107 326 L HN 0.749 nan 8.230 nan 0.000 0.487 327 A N 1.931 124.742 122.820 -0.015 0.000 2.711 327 A HA 0.184 4.502 4.320 -0.003 0.000 0.242 327 A C 1.015 178.605 177.584 0.011 0.000 1.607 327 A CA 0.638 52.682 52.037 0.012 0.000 1.370 327 A CB -1.034 17.995 19.000 0.048 0.000 0.934 327 A HN 0.945 nan 8.150 nan 0.000 0.628 328 T N -5.810 108.737 114.554 -0.012 0.000 3.333 328 T HA 0.397 4.745 4.350 -0.003 0.000 0.289 328 T C 0.893 175.581 174.700 -0.020 0.000 0.866 328 T CA 0.710 62.808 62.100 -0.003 0.000 0.872 328 T CB -0.311 68.562 68.868 0.008 0.000 1.227 328 T HN 1.880 nan 8.240 nan 0.000 0.676 329 G N 1.831 110.599 108.800 -0.053 0.000 2.356 329 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.233 329 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.233 329 G C -0.298 174.560 174.900 -0.071 0.000 1.105 329 G CA -0.198 44.859 45.100 -0.072 0.000 0.861 329 G HN 0.650 nan 8.290 nan 0.000 0.493 330 L N 2.153 123.314 121.223 -0.103 0.000 2.457 330 L HA 0.306 4.644 4.340 -0.003 0.000 0.252 330 L C 0.430 177.270 176.870 -0.051 0.000 1.132 330 L CA -1.051 53.760 54.840 -0.049 0.000 0.938 330 L CB 0.587 42.630 42.059 -0.026 0.000 1.246 330 L HN 0.247 nan 8.230 nan 0.000 0.476 331 H N 2.417 121.491 119.070 0.008 0.000 3.257 331 H HA -0.013 4.541 4.556 -0.004 0.000 0.256 331 H C -0.019 175.329 175.328 0.033 0.000 0.885 331 H CA 0.298 56.363 56.048 0.029 0.000 1.406 331 H CB 0.785 30.568 29.762 0.035 0.000 1.506 331 H HN 0.178 nan 8.280 nan 0.000 0.527 332 V N 5.897 125.887 119.914 0.127 0.000 2.174 332 V HA -0.025 4.093 4.120 -0.003 0.000 0.259 332 V C 0.641 176.747 176.094 0.020 0.000 1.261 332 V CA -0.478 61.851 62.300 0.048 0.000 1.137 332 V CB -0.757 31.085 31.823 0.033 0.000 1.290 332 V HN 0.695 nan 8.190 nan 0.000 0.486 333 H N 2.561 121.604 119.070 -0.045 0.000 3.016 333 H HA 0.009 4.564 4.556 -0.003 0.000 0.345 333 H C 1.531 176.710 175.328 -0.249 0.000 1.066 333 H CA 1.180 57.188 56.048 -0.066 0.000 1.390 333 H CB 0.562 30.285 29.762 -0.065 0.000 1.344 333 H HN 0.562 nan 8.280 nan 0.000 0.605 334 R N 3.112 123.260 120.500 -0.586 0.000 2.264 334 R HA -0.378 3.960 4.340 -0.003 0.000 0.223 334 R C 1.495 177.471 176.300 -0.540 0.000 1.090 334 R CA 2.287 58.052 56.100 -0.559 0.000 0.857 334 R CB -0.484 29.498 30.300 -0.530 0.000 0.835 334 R HN 0.858 nan 8.270 nan 0.000 0.428 335 N N 0.195 118.660 118.700 -0.392 0.000 2.204 335 N HA -0.351 4.387 4.740 -0.003 0.000 0.192 335 N C 1.764 177.179 175.510 -0.158 0.000 0.938 335 N CA 2.193 55.114 53.050 -0.215 0.000 0.904 335 N CB -1.059 37.415 38.487 -0.021 0.000 1.069 335 N HN 0.410 nan 8.380 nan 0.000 0.711 336 S N 0.398 116.017 115.700 -0.135 0.000 2.422 336 S HA -0.253 4.215 4.470 -0.003 0.000 0.241 336 S C 1.878 176.385 174.600 -0.155 0.000 1.076 336 S CA 2.042 60.166 58.200 -0.127 0.000 1.066 336 S CB -0.255 62.864 63.200 -0.135 0.000 0.890 336 S HN 0.564 nan 8.310 nan 0.000 0.465 337 A N 0.269 122.924 122.820 -0.274 0.000 1.850 337 A HA 0.077 4.395 4.320 -0.003 0.000 0.212 337 A C 1.717 179.331 177.584 0.050 0.000 1.208 337 A CA 1.150 53.072 52.037 -0.191 0.000 0.609 337 A CB -1.171 17.534 19.000 -0.493 0.000 0.860 337 A HN 0.785 nan 8.150 nan 0.000 0.448 338 H N 0.439 119.464 119.070 -0.075 0.000 2.501 338 H HA -0.169 4.385 4.556 -0.003 0.000 0.296 338 H C 2.419 177.749 175.328 0.003 0.000 1.115 338 H CA 1.324 57.369 56.048 -0.004 0.000 1.242 338 H CB 0.146 29.908 29.762 -0.000 0.000 1.363 338 H HN 0.692 nan 8.280 nan 0.000 0.537 339 S N -0.131 115.634 115.700 0.109 0.000 2.468 339 S HA 0.155 4.623 4.470 -0.003 0.000 0.226 339 S C 2.237 176.862 174.600 0.041 0.000 1.051 339 S CA 0.174 58.409 58.200 0.059 0.000 0.943 339 S CB 0.127 63.345 63.200 0.030 0.000 0.810 339 S HN 0.357 nan 8.310 nan 0.000 0.509 340 A N 1.313 124.148 122.820 0.024 0.000 2.272 340 A HA 0.405 4.723 4.320 -0.003 0.000 0.213 340 A C 1.953 179.571 177.584 0.057 0.000 1.183 340 A CA 1.322 53.369 52.037 0.016 0.000 0.719 340 A CB -1.468 17.527 19.000 -0.009 0.000 0.771 340 A HN 1.570 nan 8.150 nan 0.000 0.484 341 G N -2.148 106.701 108.800 0.081 0.000 2.317 341 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.227 341 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.227 341 G C 0.681 175.661 174.900 0.133 0.000 1.042 341 G CA 0.504 45.671 45.100 0.111 0.000 0.623 341 G HN 1.736 nan 8.290 nan 0.000 0.509 342 V N -0.533 119.480 119.914 0.165 0.000 2.169 342 V HA 0.795 4.913 4.120 -0.003 0.000 0.271 342 V C 1.193 177.441 176.094 0.256 0.000 1.372 342 V CA 0.828 63.260 62.300 0.221 0.000 1.348 342 V CB 0.138 32.142 31.823 0.302 0.000 1.379 342 V HN 1.023 nan 8.190 nan 0.000 0.491 343 G N 1.169 110.085 108.800 0.194 0.000 2.850 343 G HA2 0.275 4.233 3.960 -0.003 0.000 0.211 343 G HA3 0.275 4.233 3.960 -0.003 0.000 0.211 343 G C 1.313 176.262 174.900 0.082 0.000 1.124 343 G CA 0.755 45.997 45.100 0.236 0.000 0.769 343 G HN 0.848 nan 8.290 nan 0.000 0.535 344 A N 0.913 123.778 122.820 0.075 0.000 1.877 344 A HA 0.049 4.367 4.320 -0.003 0.000 0.216 344 A C 2.217 179.862 177.584 0.101 0.000 1.186 344 A CA 1.394 53.462 52.037 0.051 0.000 0.620 344 A CB -0.321 18.731 19.000 0.087 0.000 0.822 344 A HN 0.375 nan 8.150 nan 0.000 0.443 345 I N -2.722 117.959 120.570 0.185 0.000 2.585 345 I HA -0.013 4.155 4.170 -0.003 0.000 0.254 345 I C 2.064 178.278 176.117 0.161 0.000 1.129 345 I CA 0.620 62.003 61.300 0.137 0.000 1.455 345 I CB -0.015 38.059 38.000 0.124 0.000 1.111 345 I HN 0.332 nan 8.210 nan 0.000 0.433 346 F N 1.753 121.784 119.950 0.136 0.000 2.307 346 F HA -0.283 4.241 4.527 -0.004 0.000 0.301 346 F C 1.799 177.676 175.800 0.129 0.000 1.076 346 F CA 1.957 60.040 58.000 0.138 0.000 1.383 346 F CB -0.176 38.916 39.000 0.153 0.000 1.055 346 F HN 0.195 nan 8.300 nan 0.000 0.526 347 D N -0.799 119.782 120.400 0.300 0.000 2.149 347 D HA -0.054 4.584 4.640 -0.003 0.000 0.206 347 D C 2.339 178.688 176.300 0.082 0.000 0.967 347 D CA 0.946 55.085 54.000 0.231 0.000 0.848 347 D CB 0.042 40.966 40.800 0.207 0.000 0.998 347 D HN 0.098 nan 8.370 nan 0.000 0.474 348 R N -0.117 120.409 120.500 0.043 0.000 2.096 348 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 348 R C 2.260 178.535 176.300 -0.043 0.000 1.127 348 R CA 0.906 57.002 56.100 -0.007 0.000 0.968 348 R CB -0.343 29.943 30.300 -0.022 0.000 0.861 348 R HN 0.160 nan 8.270 nan 0.000 0.440 349 V N 1.494 121.365 119.914 -0.072 0.000 2.343 349 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 349 V C 2.299 178.336 176.094 -0.096 0.000 1.051 349 V CA 1.641 63.874 62.300 -0.110 0.000 1.036 349 V CB -0.443 31.282 31.823 -0.163 0.000 0.654 349 V HN 0.264 nan 8.190 nan 0.000 0.451 350 L N 0.415 121.579 121.223 -0.097 0.000 2.005 350 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 350 L C 2.810 179.672 176.870 -0.014 0.000 1.072 350 L CA 2.205 57.018 54.840 -0.044 0.000 0.744 350 L CB -1.011 41.048 42.059 0.001 0.000 0.895 350 L HN 0.547 nan 8.230 nan 0.000 0.433 351 T N -3.688 110.863 114.554 -0.004 0.000 2.942 351 T HA -0.084 4.264 4.350 -0.003 0.000 0.265 351 T C 1.474 176.162 174.700 -0.021 0.000 1.062 351 T CA 0.787 62.885 62.100 -0.003 0.000 1.139 351 T CB -0.161 68.712 68.868 0.009 0.000 0.883 351 T HN 0.343 nan 8.240 nan 0.000 0.468 352 E N 0.302 120.480 120.200 -0.036 0.000 2.472 352 E HA 0.318 4.666 4.350 -0.003 0.000 0.196 352 E C 1.342 177.901 176.600 -0.067 0.000 1.033 352 E CA 0.096 56.465 56.400 -0.052 0.000 0.886 352 E CB 0.225 29.889 29.700 -0.060 0.000 0.944 352 E HN 0.504 nan 8.360 nan 0.000 0.492 353 L N -1.370 119.814 121.223 -0.065 0.000 2.920 353 L HA 0.089 4.427 4.340 -0.003 0.000 0.168 353 L C 2.038 178.883 176.870 -0.042 0.000 1.141 353 L CA 0.047 54.841 54.840 -0.077 0.000 0.859 353 L CB -0.454 41.539 42.059 -0.110 0.000 1.398 353 L HN -0.106 nan 8.230 nan 0.000 0.517 354 V N 0.377 120.279 119.914 -0.020 0.000 2.214 354 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 354 V C 2.588 178.694 176.094 0.020 0.000 1.051 354 V CA 2.456 64.767 62.300 0.018 0.000 1.003 354 V CB -0.734 31.104 31.823 0.025 0.000 0.635 354 V HN 0.366 nan 8.190 nan 0.000 0.447 355 S N -0.329 115.377 115.700 0.011 0.000 2.392 355 S HA -0.283 4.185 4.470 -0.003 0.000 0.225 355 S C 2.041 176.645 174.600 0.006 0.000 1.041 355 S CA 1.785 59.992 58.200 0.012 0.000 1.100 355 S CB -0.510 62.694 63.200 0.007 0.000 1.029 355 S HN 0.443 nan 8.310 nan 0.000 0.424 356 K N 0.822 121.216 120.400 -0.011 0.000 2.127 356 K HA -0.160 4.158 4.320 -0.003 0.000 0.212 356 K C 2.048 178.636 176.600 -0.020 0.000 1.050 356 K CA 1.603 57.877 56.287 -0.023 0.000 0.929 356 K CB -0.662 31.812 32.500 -0.043 0.000 0.715 356 K HN 0.468 nan 8.250 nan 0.000 0.457 357 M N -0.510 119.083 119.600 -0.012 0.000 2.156 357 M HA -0.112 4.366 4.480 -0.003 0.000 0.264 357 M C 2.406 178.734 176.300 0.046 0.000 1.067 357 M CA 1.249 56.550 55.300 0.001 0.000 1.131 357 M CB -0.253 32.360 32.600 0.022 0.000 1.368 357 M HN 0.121 nan 8.290 nan 0.000 0.416 358 R N 0.849 121.382 120.500 0.054 0.000 2.062 358 R HA -0.151 4.187 4.340 -0.003 0.000 0.231 358 R C 1.101 177.429 176.300 0.046 0.000 1.136 358 R CA 1.983 58.119 56.100 0.060 0.000 0.948 358 R CB -0.128 30.203 30.300 0.051 0.000 0.845 358 R HN 0.200 nan 8.270 nan 0.000 0.430 359 D N -0.140 120.278 120.400 0.030 0.000 2.384 359 D HA -0.138 4.500 4.640 -0.003 0.000 0.222 359 D C 1.379 177.694 176.300 0.024 0.000 0.976 359 D CA 0.965 54.979 54.000 0.025 0.000 0.915 359 D CB 0.169 40.978 40.800 0.014 0.000 0.896 359 D HN 0.341 nan 8.370 nan 0.000 0.523 360 M N -0.565 119.049 119.600 0.022 0.000 2.308 360 M HA 0.064 4.542 4.480 -0.003 0.000 0.269 360 M C -0.647 175.677 176.300 0.040 0.000 1.040 360 M CA 0.184 55.492 55.300 0.014 0.000 1.024 360 M CB 0.492 33.079 32.600 -0.022 0.000 1.465 360 M HN -0.263 nan 8.290 nan 0.000 0.517 361 Q N 1.819 121.659 119.800 0.066 0.000 2.453 361 Q HA -0.185 4.153 4.340 -0.003 0.000 0.330 361 Q C -0.246 175.822 176.000 0.114 0.000 1.417 361 Q CA 0.597 56.465 55.803 0.107 0.000 0.902 361 Q CB -1.493 27.321 28.738 0.126 0.000 1.154 361 Q HN 0.641 nan 8.270 nan 0.000 0.395 362 M N 2.488 122.139 119.600 0.084 0.000 2.350 362 M HA 0.063 4.541 4.480 -0.003 0.000 0.338 362 M C 0.469 176.836 176.300 0.112 0.000 1.559 362 M CA -0.176 55.128 55.300 0.007 0.000 1.217 362 M CB 0.249 32.769 32.600 -0.133 0.000 1.808 362 M HN 0.272 nan 8.290 nan 0.000 0.458 363 D N 4.668 125.150 120.400 0.136 0.000 2.354 363 D HA -0.044 4.594 4.640 -0.003 0.000 0.238 363 D C 0.387 176.780 176.300 0.155 0.000 1.250 363 D CA -0.021 54.106 54.000 0.212 0.000 0.911 363 D CB 0.541 41.513 40.800 0.287 0.000 1.163 363 D HN 0.688 nan 8.370 nan 0.000 0.456 364 K N -0.960 119.574 120.400 0.222 0.000 2.437 364 K HA 0.069 4.387 4.320 -0.003 0.000 0.198 364 K C 0.486 177.131 176.600 0.074 0.000 1.024 364 K CA -0.105 56.295 56.287 0.188 0.000 1.148 364 K CB -0.024 32.625 32.500 0.248 0.000 0.860 364 K HN 0.333 nan 8.250 nan 0.000 0.515 365 T N 1.428 116.002 114.554 0.032 0.000 3.033 365 T HA 0.017 4.365 4.350 -0.003 0.000 0.248 365 T C 1.288 175.863 174.700 -0.207 0.000 1.040 365 T CA 0.605 62.667 62.100 -0.063 0.000 1.133 365 T CB 0.176 68.996 68.868 -0.080 0.000 0.895 365 T HN 0.357 nan 8.240 nan 0.000 0.465 366 E N 1.291 121.359 120.200 -0.220 0.000 2.015 366 E HA -0.062 4.286 4.350 -0.003 0.000 0.191 366 E C 2.185 178.679 176.600 -0.176 0.000 0.991 366 E CA 0.944 57.203 56.400 -0.236 0.000 0.802 366 E CB -0.309 29.277 29.700 -0.190 0.000 0.759 366 E HN 0.284 nan 8.360 nan 0.000 0.447 367 L N 0.788 121.887 121.223 -0.205 0.000 2.189 367 L HA -0.122 4.216 4.340 -0.003 0.000 0.214 367 L C 2.089 178.885 176.870 -0.125 0.000 1.097 367 L CA 2.043 56.740 54.840 -0.238 0.000 0.764 367 L CB -0.406 41.411 42.059 -0.403 0.000 0.900 367 L HN 0.118 nan 8.230 nan 0.000 0.436 368 G N -1.160 107.611 108.800 -0.048 0.000 2.394 368 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.215 368 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.215 368 G C 1.447 176.396 174.900 0.081 0.000 1.165 368 G CA 0.767 45.913 45.100 0.076 0.000 0.784 368 G HN 0.538 nan 8.290 nan 0.000 0.535 369 C N 0.407 119.702 119.300 -0.008 0.000 2.435 369 C HA 0.145 4.603 4.460 -0.003 0.000 0.279 369 C C 2.847 177.848 174.990 0.018 0.000 1.321 369 C CA 0.195 59.216 59.018 0.005 0.000 1.752 369 C CB -0.959 26.761 27.740 -0.034 0.000 1.959 369 C HN 0.393 nan 8.230 nan 0.000 0.500 370 L N 0.143 121.348 121.223 -0.030 0.000 2.056 370 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 370 L C 2.856 179.697 176.870 -0.048 0.000 1.078 370 L CA 1.474 56.284 54.840 -0.050 0.000 0.749 370 L CB -0.701 41.289 42.059 -0.116 0.000 0.901 370 L HN 0.317 nan 8.230 nan 0.000 0.433 371 R N -0.167 120.303 120.500 -0.051 0.000 2.096 371 R HA -0.128 4.210 4.340 -0.003 0.000 0.235 371 R C 2.416 178.792 176.300 0.127 0.000 1.127 371 R CA 1.304 57.363 56.100 -0.068 0.000 0.968 371 R CB -0.309 29.835 30.300 -0.259 0.000 0.861 371 R HN 0.355 nan 8.270 nan 0.000 0.440 372 A N 0.943 123.855 122.820 0.154 0.000 1.873 372 A HA -0.138 4.180 4.320 -0.003 0.000 0.215 372 A C 2.091 179.585 177.584 -0.150 0.000 1.186 372 A CA 1.157 53.149 52.037 -0.076 0.000 0.616 372 A CB -0.452 18.487 19.000 -0.102 0.000 0.823 372 A HN 0.203 nan 8.150 nan 0.000 0.442 373 I N -0.403 120.162 120.570 -0.010 0.000 2.208 373 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 373 I C 2.316 178.438 176.117 0.008 0.000 1.097 373 I CA 1.165 62.489 61.300 0.040 0.000 1.363 373 I CB -0.256 37.819 38.000 0.125 0.000 1.051 373 I HN 0.159 nan 8.210 nan 0.000 0.413 374 V N 0.664 120.562 119.914 -0.026 0.000 2.427 374 V HA -0.253 3.864 4.120 -0.003 0.000 0.248 374 V C 2.303 178.369 176.094 -0.046 0.000 1.051 374 V CA 1.272 63.544 62.300 -0.046 0.000 1.048 374 V CB -0.428 31.339 31.823 -0.094 0.000 0.666 374 V HN 0.398 nan 8.190 nan 0.000 0.456 375 L N -0.221 120.950 121.223 -0.087 0.000 1.976 375 L HA -0.082 4.256 4.340 -0.003 0.000 0.209 375 L C 1.309 178.131 176.870 -0.081 0.000 1.071 375 L CA 2.040 56.784 54.840 -0.160 0.000 0.746 375 L CB -0.710 41.111 42.059 -0.396 0.000 0.890 375 L HN 0.301 nan 8.230 nan 0.000 0.432 376 F N 1.807 121.766 119.950 0.015 0.000 2.678 376 F HA 0.050 4.575 4.527 -0.004 0.000 0.358 376 F C 0.750 176.541 175.800 -0.014 0.000 1.256 376 F CA -0.500 57.504 58.000 0.007 0.000 1.278 376 F CB -0.508 38.472 39.000 -0.034 0.000 1.681 376 F HN 0.199 nan 8.300 nan 0.000 0.661 377 N N 4.418 123.222 118.700 0.173 0.000 2.527 377 N HA 0.134 4.872 4.740 -0.003 0.000 0.236 377 N C -1.627 173.932 175.510 0.081 0.000 0.999 377 N CA -2.302 50.802 53.050 0.091 0.000 0.935 377 N CB 1.232 39.752 38.487 0.055 0.000 1.132 377 N HN 0.090 nan 8.380 nan 0.000 0.511 378 P HA -0.033 nan 4.420 nan 0.000 0.226 378 P C 0.077 177.390 177.300 0.021 0.000 1.153 378 P CA 0.795 63.913 63.100 0.029 0.000 0.777 378 P CB 0.715 32.417 31.700 0.004 0.000 0.794 379 D N -0.025 120.388 120.400 0.021 0.000 2.183 379 D HA -0.025 4.613 4.640 -0.003 0.000 0.205 379 D C 0.579 176.890 176.300 0.017 0.000 0.962 379 D CA 0.527 54.534 54.000 0.012 0.000 0.849 379 D CB -0.811 39.992 40.800 0.005 0.000 0.978 379 D HN 0.023 nan 8.370 nan 0.000 0.488 380 S N 2.119 117.836 115.700 0.029 0.000 3.897 380 S HA -0.140 4.328 4.470 -0.003 0.000 0.466 380 S C 0.233 174.854 174.600 0.035 0.000 1.095 380 S CA 0.388 58.610 58.200 0.037 0.000 1.179 380 S CB -0.299 62.938 63.200 0.062 0.000 0.777 380 S HN 0.132 nan 8.310 nan 0.000 0.521 381 K N 2.423 122.839 120.400 0.027 0.000 2.466 381 K HA 0.187 4.505 4.320 -0.003 0.000 0.278 381 K C 1.414 178.032 176.600 0.030 0.000 1.048 381 K CA 0.622 56.923 56.287 0.023 0.000 1.088 381 K CB -0.155 32.357 32.500 0.020 0.000 0.884 381 K HN 0.903 nan 8.250 nan 0.000 0.478 382 G N 2.476 111.289 108.800 0.022 0.000 2.195 382 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.224 382 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.224 382 G C 0.128 175.042 174.900 0.023 0.000 0.990 382 G CA -0.625 44.489 45.100 0.023 0.000 0.639 382 G HN 0.506 nan 8.290 nan 0.000 0.514 383 L N 2.514 123.753 121.223 0.027 0.000 2.654 383 L HA 0.094 4.432 4.340 -0.003 0.000 0.271 383 L C 2.099 178.974 176.870 0.009 0.000 1.169 383 L CA 0.399 55.255 54.840 0.026 0.000 0.947 383 L CB 0.430 42.507 42.059 0.031 0.000 1.232 383 L HN 0.288 nan 8.230 nan 0.000 0.486 384 S N 2.561 118.264 115.700 0.006 0.000 2.422 384 S HA -0.263 4.205 4.470 -0.003 0.000 0.248 384 S C 1.063 175.656 174.600 -0.011 0.000 1.069 384 S CA 1.774 59.971 58.200 -0.004 0.000 1.214 384 S CB -0.224 62.971 63.200 -0.008 0.000 1.122 384 S HN 0.758 nan 8.310 nan 0.000 0.432 385 N N 1.277 119.967 118.700 -0.015 0.000 2.696 385 N HA 0.239 4.977 4.740 -0.003 0.000 0.246 385 N C -2.241 173.254 175.510 -0.024 0.000 1.057 385 N CA -2.054 50.981 53.050 -0.024 0.000 0.867 385 N CB 1.465 39.934 38.487 -0.031 0.000 1.141 385 N HN 0.090 nan 8.380 nan 0.000 0.517 386 P HA -0.064 nan 4.420 nan 0.000 0.221 386 P C 1.027 178.308 177.300 -0.032 0.000 1.150 386 P CA 0.596 63.686 63.100 -0.016 0.000 0.800 386 P CB 0.416 32.110 31.700 -0.010 0.000 0.787 387 A N 0.822 123.618 122.820 -0.039 0.000 1.940 387 A HA -0.223 4.095 4.320 -0.003 0.000 0.219 387 A C 2.391 179.934 177.584 -0.068 0.000 1.176 387 A CA 2.073 54.081 52.037 -0.048 0.000 0.631 387 A CB -1.251 17.723 19.000 -0.044 0.000 0.814 387 A HN 0.239 nan 8.150 nan 0.000 0.446 388 E N 0.079 120.237 120.200 -0.071 0.000 2.017 388 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 388 E C 1.754 178.266 176.600 -0.146 0.000 0.997 388 E CA 1.985 58.325 56.400 -0.100 0.000 0.804 388 E CB -0.593 29.057 29.700 -0.083 0.000 0.757 388 E HN 0.197 nan 8.360 nan 0.000 0.448 389 V N 1.154 121.002 119.914 -0.110 0.000 2.287 389 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 389 V C 2.493 178.514 176.094 -0.121 0.000 1.053 389 V CA 2.285 64.516 62.300 -0.115 0.000 1.027 389 V CB -0.721 31.107 31.823 0.009 0.000 0.646 389 V HN 0.458 nan 8.190 nan 0.000 0.447 390 E N -0.329 119.822 120.200 -0.083 0.000 2.396 390 E HA -0.192 4.156 4.350 -0.003 0.000 0.200 390 E C 1.991 178.509 176.600 -0.137 0.000 1.023 390 E CA 0.995 57.343 56.400 -0.085 0.000 0.857 390 E CB -0.048 29.620 29.700 -0.053 0.000 0.775 390 E HN 0.635 nan 8.360 nan 0.000 0.525 391 A N 0.223 122.944 122.820 -0.165 0.000 1.862 391 A HA -0.032 4.286 4.320 -0.003 0.000 0.211 391 A C 1.877 179.303 177.584 -0.264 0.000 1.220 391 A CA 0.345 52.271 52.037 -0.186 0.000 0.616 391 A CB -0.447 18.452 19.000 -0.167 0.000 0.878 391 A HN 0.237 nan 8.150 nan 0.000 0.453 392 L N 0.420 121.404 121.223 -0.398 0.000 2.129 392 L HA -0.183 4.155 4.340 -0.003 0.000 0.212 392 L C 2.540 179.226 176.870 -0.307 0.000 1.087 392 L CA 2.123 56.622 54.840 -0.569 0.000 0.757 392 L CB -0.775 40.498 42.059 -1.310 0.000 0.896 392 L HN 0.523 nan 8.230 nan 0.000 0.434 393 R N -0.042 120.322 120.500 -0.226 0.000 2.062 393 R HA -0.157 4.181 4.340 -0.003 0.000 0.231 393 R C 2.108 178.108 176.300 -0.499 0.000 1.136 393 R CA 1.557 57.547 56.100 -0.185 0.000 0.948 393 R CB -0.175 29.993 30.300 -0.220 0.000 0.845 393 R HN 0.423 nan 8.270 nan 0.000 0.430 394 E N 0.190 120.118 120.200 -0.454 0.000 2.209 394 E HA -0.176 4.172 4.350 -0.003 0.000 0.196 394 E C 1.966 178.496 176.600 -0.116 0.000 0.993 394 E CA 0.890 57.086 56.400 -0.340 0.000 0.819 394 E CB 0.138 29.771 29.700 -0.112 0.000 0.745 394 E HN 0.248 nan 8.360 nan 0.000 0.477 395 K N 0.442 120.765 120.400 -0.129 0.000 2.002 395 K HA -0.118 4.200 4.320 -0.003 0.000 0.209 395 K C 2.231 178.835 176.600 0.007 0.000 1.048 395 K CA 0.957 57.203 56.287 -0.069 0.000 0.930 395 K CB -0.553 31.866 32.500 -0.134 0.000 0.714 395 K HN 0.078 nan 8.250 nan 0.000 0.438 396 V N 1.165 121.096 119.914 0.028 0.000 2.568 396 V HA -0.243 3.875 4.120 -0.003 0.000 0.253 396 V C 2.248 178.474 176.094 0.219 0.000 1.072 396 V CA 1.455 63.820 62.300 0.109 0.000 1.084 396 V CB -0.711 31.192 31.823 0.133 0.000 0.676 396 V HN 0.138 nan 8.190 nan 0.000 0.469 397 Y N 0.890 121.251 120.300 0.103 0.000 2.070 397 Y HA -0.174 4.374 4.550 -0.003 0.000 0.279 397 Y C 2.653 178.562 175.900 0.015 0.000 1.134 397 Y CA 0.972 59.169 58.100 0.161 0.000 1.113 397 Y CB -1.535 37.021 38.460 0.159 0.000 0.981 397 Y HN 0.209 nan 8.280 nan 0.000 0.487 398 A N -0.476 122.441 122.820 0.162 0.000 1.869 398 A HA -0.285 4.033 4.320 -0.003 0.000 0.218 398 A C 2.659 180.214 177.584 -0.047 0.000 1.203 398 A CA 2.694 54.734 52.037 0.005 0.000 0.638 398 A CB -1.431 17.577 19.000 0.014 0.000 0.831 398 A HN 0.448 nan 8.150 nan 0.000 0.450 399 S N -0.720 114.986 115.700 0.010 0.000 2.378 399 S HA -0.215 4.253 4.470 -0.003 0.000 0.221 399 S C 1.979 176.582 174.600 0.004 0.000 1.037 399 S CA 1.880 60.089 58.200 0.015 0.000 1.069 399 S CB -0.623 62.605 63.200 0.047 0.000 1.006 399 S HN 0.665 nan 8.310 nan 0.000 0.423 400 L N 2.093 123.337 121.223 0.036 0.000 2.081 400 L HA -0.097 4.241 4.340 -0.003 0.000 0.212 400 L C 2.388 179.233 176.870 -0.042 0.000 1.080 400 L CA 2.694 57.562 54.840 0.048 0.000 0.754 400 L CB -0.957 41.191 42.059 0.149 0.000 0.893 400 L HN 0.604 nan 8.230 nan 0.000 0.433 401 E N -0.574 119.399 120.200 -0.379 0.000 2.038 401 E HA -0.276 4.072 4.350 -0.003 0.000 0.195 401 E C 2.101 178.475 176.600 -0.378 0.000 1.000 401 E CA 1.362 57.243 56.400 -0.864 0.000 0.803 401 E CB -0.259 28.734 29.700 -1.178 0.000 0.750 401 E HN 0.619 nan 8.360 nan 0.000 0.448 402 A N 0.435 123.082 122.820 -0.289 0.000 1.883 402 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 402 A C 2.107 179.401 177.584 -0.483 0.000 1.186 402 A CA 1.678 53.504 52.037 -0.351 0.000 0.624 402 A CB -1.162 17.659 19.000 -0.299 0.000 0.822 402 A HN 0.625 nan 8.150 nan 0.000 0.444 403 Y N 0.594 120.676 120.300 -0.364 0.000 2.069 403 Y HA -0.359 4.189 4.550 -0.004 0.000 0.278 403 Y C 2.546 178.418 175.900 -0.048 0.000 1.175 403 Y CA 1.770 59.753 58.100 -0.194 0.000 1.134 403 Y CB -1.028 37.414 38.460 -0.031 0.000 0.965 403 Y HN 0.377 nan 8.280 nan 0.000 0.498 404 C N 1.077 120.571 119.300 0.324 0.000 2.409 404 C HA -0.160 4.298 4.460 -0.003 0.000 0.284 404 C C 2.722 177.806 174.990 0.158 0.000 1.354 404 C CA 1.448 60.638 59.018 0.288 0.000 1.787 404 C CB -1.324 26.528 27.740 0.186 0.000 1.900 404 C HN 0.595 nan 8.230 nan 0.000 0.520 405 K N -0.017 120.384 120.400 0.001 0.000 2.155 405 K HA -0.095 4.223 4.320 -0.003 0.000 0.203 405 K C 1.624 178.299 176.600 0.124 0.000 1.052 405 K CA 1.206 57.505 56.287 0.019 0.000 0.948 405 K CB -0.177 32.288 32.500 -0.058 0.000 0.728 405 K HN 0.699 nan 8.250 nan 0.000 0.448 406 H N -0.316 118.730 119.070 -0.040 0.000 2.287 406 H HA 0.069 4.623 4.556 -0.003 0.000 0.309 406 H C 1.555 176.795 175.328 -0.147 0.000 1.059 406 H CA 0.656 56.644 56.048 -0.099 0.000 1.357 406 H CB 0.272 29.950 29.762 -0.140 0.000 1.409 406 H HN 0.007 nan 8.280 nan 0.000 0.515 407 K N 0.440 120.771 120.400 -0.114 0.000 2.525 407 K HA -0.029 4.289 4.320 -0.003 0.000 0.192 407 K C -0.437 175.917 176.600 -0.410 0.000 1.029 407 K CA 0.634 56.752 56.287 -0.281 0.000 1.029 407 K CB 0.475 32.712 32.500 -0.438 0.000 0.814 407 K HN 0.386 nan 8.250 nan 0.000 0.503 408 Y N -1.017 119.267 120.300 -0.027 0.000 2.624 408 Y HA 0.189 4.737 4.550 -0.003 0.000 0.302 408 Y C -2.165 173.749 175.900 0.023 0.000 0.939 408 Y CA -1.664 56.447 58.100 0.017 0.000 1.116 408 Y CB 1.146 39.639 38.460 0.054 0.000 1.173 408 Y HN -0.002 nan 8.280 nan 0.000 0.631 409 P HA -0.180 nan 4.420 nan 0.000 0.218 409 P C 1.584 178.928 177.300 0.073 0.000 1.148 409 P CA 1.515 64.660 63.100 0.074 0.000 0.822 409 P CB 0.494 32.215 31.700 0.034 0.000 0.784 410 E N -0.158 120.086 120.200 0.072 0.000 2.077 410 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 410 E C 0.599 177.247 176.600 0.080 0.000 0.989 410 E CA 1.074 57.513 56.400 0.065 0.000 0.800 410 E CB -0.257 29.479 29.700 0.059 0.000 0.746 410 E HN 0.499 nan 8.360 nan 0.000 0.452 411 Q N 0.551 120.422 119.800 0.119 0.000 2.456 411 Q HA 0.147 4.485 4.340 -0.003 0.000 0.234 411 Q C -1.953 174.102 176.000 0.092 0.000 1.061 411 Q CA -1.524 54.340 55.803 0.102 0.000 0.896 411 Q CB 1.403 30.211 28.738 0.117 0.000 1.233 411 Q HN -0.019 nan 8.270 nan 0.000 0.506 412 P HA -0.091 nan 4.420 nan 0.000 0.214 412 P C 0.988 178.327 177.300 0.067 0.000 1.162 412 P CA 0.715 63.853 63.100 0.064 0.000 0.871 412 P CB 0.222 31.950 31.700 0.047 0.000 0.783 413 G N -0.231 108.597 108.800 0.047 0.000 3.262 413 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.222 413 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.222 413 G C 1.347 176.259 174.900 0.019 0.000 1.269 413 G CA -0.156 44.964 45.100 0.033 0.000 1.032 413 G HN 0.158 nan 8.290 nan 0.000 0.502 414 R N -0.641 119.883 120.500 0.040 0.000 2.055 414 R HA 0.004 4.342 4.340 -0.003 0.000 0.226 414 R C 2.036 178.344 176.300 0.014 0.000 1.135 414 R CA 0.568 56.667 56.100 -0.002 0.000 0.959 414 R CB -0.329 29.951 30.300 -0.033 0.000 0.854 414 R HN 0.325 nan 8.270 nan 0.000 0.431 415 F N 1.604 121.511 119.950 -0.071 0.000 2.115 415 F HA -0.265 4.260 4.527 -0.003 0.000 0.300 415 F C 1.951 177.694 175.800 -0.094 0.000 1.092 415 F CA 1.647 59.601 58.000 -0.077 0.000 1.245 415 F CB -0.664 38.301 39.000 -0.058 0.000 0.995 415 F HN 0.134 nan 8.300 nan 0.000 0.481 416 A N -0.032 122.676 122.820 -0.186 0.000 1.858 416 A HA -0.230 4.088 4.320 -0.003 0.000 0.216 416 A C 2.301 179.734 177.584 -0.252 0.000 1.190 416 A CA 1.845 53.709 52.037 -0.289 0.000 0.617 416 A CB -0.922 18.003 19.000 -0.126 0.000 0.827 416 A HN 0.417 nan 8.150 nan 0.000 0.443 417 K N -0.740 119.567 120.400 -0.155 0.000 2.281 417 K HA -0.022 4.296 4.320 -0.003 0.000 0.203 417 K C 1.712 178.216 176.600 -0.160 0.000 1.046 417 K CA 0.877 57.084 56.287 -0.133 0.000 0.938 417 K CB -0.263 32.184 32.500 -0.089 0.000 0.737 417 K HN 0.511 nan 8.250 nan 0.000 0.458 418 L N -0.087 121.017 121.223 -0.199 0.000 2.102 418 L HA -0.089 4.249 4.340 -0.003 0.000 0.202 418 L C 2.011 178.740 176.870 -0.236 0.000 1.076 418 L CA 0.673 55.394 54.840 -0.199 0.000 0.761 418 L CB -0.149 41.806 42.059 -0.174 0.000 0.921 418 L HN 0.155 nan 8.230 nan 0.000 0.444 419 L N -0.369 120.645 121.223 -0.348 0.000 2.191 419 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 419 L C 2.010 178.734 176.870 -0.242 0.000 1.103 419 L CA 0.931 55.563 54.840 -0.346 0.000 0.769 419 L CB -0.174 41.548 42.059 -0.562 0.000 0.908 419 L HN 0.293 nan 8.230 nan 0.000 0.438 420 L N -0.441 120.648 121.223 -0.222 0.000 2.645 420 L HA -0.009 4.329 4.340 -0.003 0.000 0.235 420 L C 1.907 178.694 176.870 -0.138 0.000 1.150 420 L CA -0.048 54.693 54.840 -0.164 0.000 0.911 420 L CB -0.268 41.704 42.059 -0.146 0.000 1.077 420 L HN 0.203 nan 8.230 nan 0.000 0.438 421 R N -0.581 119.831 120.500 -0.147 0.000 2.290 421 R HA 0.162 4.500 4.340 -0.003 0.000 0.197 421 R C 1.874 178.093 176.300 -0.136 0.000 0.913 421 R CA 0.316 56.335 56.100 -0.134 0.000 1.040 421 R CB 0.105 30.320 30.300 -0.143 0.000 0.992 421 R HN 0.383 nan 8.270 nan 0.000 0.500 422 L N 0.751 121.892 121.223 -0.137 0.000 2.109 422 L HA -0.031 4.307 4.340 -0.003 0.000 0.207 422 L C -0.681 176.119 176.870 -0.118 0.000 1.086 422 L CA 1.071 55.835 54.840 -0.127 0.000 0.760 422 L CB -1.356 40.635 42.059 -0.114 0.000 0.910 422 L HN 0.036 nan 8.230 nan 0.000 0.437 423 P HA -0.219 nan 4.420 nan 0.000 0.213 423 P C 1.565 178.802 177.300 -0.106 0.000 1.170 423 P CA 1.934 64.974 63.100 -0.099 0.000 0.902 423 P CB -0.019 31.627 31.700 -0.091 0.000 0.789 424 A N -0.841 121.915 122.820 -0.106 0.000 1.940 424 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 424 A C 2.179 179.685 177.584 -0.130 0.000 1.176 424 A CA 1.640 53.612 52.037 -0.109 0.000 0.631 424 A CB -1.751 17.189 19.000 -0.101 0.000 0.814 424 A HN 0.160 nan 8.150 nan 0.000 0.446 425 L N -0.511 120.626 121.223 -0.143 0.000 2.079 425 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 425 L C 2.453 179.218 176.870 -0.176 0.000 1.081 425 L CA 2.236 56.972 54.840 -0.173 0.000 0.752 425 L CB -0.419 41.531 42.059 -0.182 0.000 0.896 425 L HN 0.435 nan 8.230 nan 0.000 0.433 426 R N -1.667 118.742 120.500 -0.151 0.000 2.100 426 R HA -0.064 4.274 4.340 -0.003 0.000 0.220 426 R C 2.423 178.635 176.300 -0.145 0.000 1.091 426 R CA 0.988 56.998 56.100 -0.150 0.000 0.986 426 R CB -0.143 30.082 30.300 -0.125 0.000 0.888 426 R HN 0.459 nan 8.270 nan 0.000 0.444 427 S N 1.019 116.642 115.700 -0.128 0.000 2.363 427 S HA -0.165 4.303 4.470 -0.003 0.000 0.218 427 S C 2.030 176.546 174.600 -0.139 0.000 1.035 427 S CA 1.600 59.727 58.200 -0.121 0.000 1.043 427 S CB -0.321 62.817 63.200 -0.103 0.000 0.986 427 S HN 0.311 nan 8.310 nan 0.000 0.423 428 I N 1.380 121.866 120.570 -0.140 0.000 2.087 428 I HA -0.231 3.937 4.170 -0.003 0.000 0.240 428 I C 2.720 178.729 176.117 -0.180 0.000 1.054 428 I CA 1.460 62.670 61.300 -0.150 0.000 1.311 428 I CB -1.215 36.698 38.000 -0.146 0.000 1.024 428 I HN 0.536 nan 8.210 nan 0.000 0.402 429 G N 1.069 109.748 108.800 -0.201 0.000 2.513 429 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.219 429 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.219 429 G C 1.686 176.444 174.900 -0.236 0.000 1.160 429 G CA 0.970 45.925 45.100 -0.241 0.000 0.767 429 G HN 0.319 nan 8.290 nan 0.000 0.571 430 L N -0.344 120.754 121.223 -0.208 0.000 2.046 430 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 430 L C 2.840 179.581 176.870 -0.214 0.000 1.077 430 L CA 1.447 56.167 54.840 -0.201 0.000 0.747 430 L CB -0.294 41.663 42.059 -0.170 0.000 0.896 430 L HN 0.134 nan 8.230 nan 0.000 0.432 431 K N -0.210 120.057 120.400 -0.223 0.000 2.057 431 K HA -0.145 4.173 4.320 -0.003 0.000 0.207 431 K C 2.131 178.499 176.600 -0.388 0.000 1.049 431 K CA 1.578 57.687 56.287 -0.296 0.000 0.931 431 K CB -0.652 31.680 32.500 -0.279 0.000 0.714 431 K HN 0.282 nan 8.250 nan 0.000 0.440 432 C N 0.175 119.310 119.300 -0.274 0.000 2.418 432 C HA -0.117 4.341 4.460 -0.003 0.000 0.280 432 C C 2.507 177.453 174.990 -0.073 0.000 1.223 432 C CA 0.860 59.776 59.018 -0.169 0.000 1.736 432 C CB -1.110 26.571 27.740 -0.098 0.000 2.056 432 C HN 0.489 nan 8.230 nan 0.000 0.459 433 L N 0.580 121.746 121.223 -0.095 0.000 2.051 433 L HA -0.267 4.071 4.340 -0.003 0.000 0.214 433 L C 2.723 179.604 176.870 0.018 0.000 1.076 433 L CA 2.002 56.850 54.840 0.013 0.000 0.758 433 L CB -0.876 41.116 42.059 -0.112 0.000 0.890 433 L HN 0.553 nan 8.230 nan 0.000 0.433 434 E N -0.444 119.680 120.200 -0.127 0.000 2.097 434 E HA -0.266 4.081 4.350 -0.003 0.000 0.196 434 E C 1.992 178.697 176.600 0.175 0.000 1.000 434 E CA 1.681 58.023 56.400 -0.097 0.000 0.804 434 E CB -0.066 29.548 29.700 -0.143 0.000 0.740 434 E HN 0.642 nan 8.360 nan 0.000 0.454 435 H N -0.039 119.061 119.070 0.051 0.000 2.299 435 H HA -0.033 4.521 4.556 -0.004 0.000 0.302 435 H C 2.360 177.577 175.328 -0.184 0.000 1.078 435 H CA 0.867 56.889 56.048 -0.042 0.000 1.323 435 H CB 0.027 29.697 29.762 -0.154 0.000 1.381 435 H HN 0.160 nan 8.280 nan 0.000 0.498 436 L N 0.516 121.874 121.223 0.224 0.000 2.450 436 L HA -0.226 4.112 4.340 -0.003 0.000 0.225 436 L C 1.560 178.605 176.870 0.292 0.000 1.145 436 L CA 0.637 55.654 54.840 0.295 0.000 0.801 436 L CB -0.232 42.046 42.059 0.365 0.000 0.924 436 L HN 0.246 nan 8.230 nan 0.000 0.447 437 F N -0.572 119.443 119.950 0.109 0.000 2.164 437 F HA -0.113 4.412 4.527 -0.003 0.000 0.287 437 F C 1.953 177.857 175.800 0.173 0.000 1.086 437 F CA 0.638 58.722 58.000 0.139 0.000 1.249 437 F CB -0.823 38.255 39.000 0.132 0.000 1.059 437 F HN 0.062 nan 8.300 nan 0.000 0.490 438 F N -1.749 118.310 119.950 0.182 0.000 2.772 438 F HA 0.112 4.638 4.527 -0.003 0.000 0.302 438 F C 0.916 176.877 175.800 0.269 0.000 1.225 438 F CA 0.430 58.511 58.000 0.134 0.000 1.429 438 F CB -1.409 37.621 39.000 0.050 0.000 1.104 438 F HN 0.035 nan 8.300 nan 0.000 0.550 439 F N -0.467 119.353 119.950 -0.216 0.000 2.711 439 F HA 0.154 4.680 4.527 -0.003 0.000 0.296 439 F C 2.263 177.985 175.800 -0.130 0.000 1.096 439 F CA -0.419 57.405 58.000 -0.294 0.000 1.280 439 F CB 0.200 39.042 39.000 -0.264 0.000 1.060 439 F HN -0.027 nan 8.300 nan 0.000 0.608 440 K N 1.489 121.952 120.400 0.105 0.000 2.005 440 K HA 0.025 4.343 4.320 -0.003 0.000 0.214 440 K C 1.048 177.646 176.600 -0.003 0.000 1.030 440 K CA 0.635 56.920 56.287 -0.003 0.000 0.955 440 K CB -0.396 32.018 32.500 -0.143 0.000 0.767 440 K HN 0.075 nan 8.250 nan 0.000 0.446 441 L N 2.893 124.115 121.223 -0.001 0.000 2.697 441 L HA 0.013 4.351 4.340 -0.003 0.000 0.239 441 L C 0.438 177.338 176.870 0.050 0.000 1.430 441 L CA -0.282 54.569 54.840 0.018 0.000 1.193 441 L CB -0.131 41.941 42.059 0.023 0.000 1.516 441 L HN 0.449 nan 8.230 nan 0.000 0.439 442 I N -0.935 119.661 120.570 0.043 0.000 3.990 442 I HA 0.216 4.384 4.170 -0.003 0.000 0.275 442 I C 1.615 177.741 176.117 0.015 0.000 1.157 442 I CA 0.855 62.185 61.300 0.050 0.000 1.338 442 I CB -0.853 37.189 38.000 0.070 0.000 1.588 442 I HN 0.335 nan 8.210 nan 0.000 0.441 443 G N 3.075 111.871 108.800 -0.007 0.000 2.137 443 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.237 443 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.237 443 G C 0.396 175.269 174.900 -0.045 0.000 1.002 443 G CA 0.645 45.730 45.100 -0.025 0.000 0.702 443 G HN 0.518 nan 8.290 nan 0.000 0.515 444 D N -0.185 120.172 120.400 -0.072 0.000 2.333 444 D HA 0.067 4.705 4.640 -0.003 0.000 0.208 444 D C 1.097 177.317 176.300 -0.134 0.000 0.984 444 D CA 1.361 55.303 54.000 -0.097 0.000 0.873 444 D CB -0.059 40.675 40.800 -0.111 0.000 0.935 444 D HN 0.781 nan 8.370 nan 0.000 0.521 445 T N -1.373 113.085 114.554 -0.159 0.000 2.903 445 T HA 0.494 4.842 4.350 -0.003 0.000 0.299 445 T C -2.954 171.682 174.700 -0.107 0.000 1.093 445 T CA -1.601 60.402 62.100 -0.161 0.000 1.002 445 T CB 2.175 70.884 68.868 -0.264 0.000 1.127 445 T HN -0.195 nan 8.240 nan 0.000 0.488 446 P HA 0.490 nan 4.420 nan 0.000 0.271 446 P C -1.072 176.208 177.300 -0.033 0.000 1.220 446 P CA -0.333 62.740 63.100 -0.045 0.000 0.768 446 P CB 0.558 32.238 31.700 -0.033 0.000 0.848 447 I N 2.397 122.955 120.570 -0.021 0.000 2.512 447 I HA 0.206 4.374 4.170 -0.003 0.000 0.287 447 I C 0.560 176.673 176.117 -0.008 0.000 1.069 447 I CA -0.751 60.542 61.300 -0.013 0.000 1.056 447 I CB 2.079 40.069 38.000 -0.016 0.000 1.229 447 I HN 0.216 nan 8.210 nan 0.000 0.429 448 D N 2.803 123.206 120.400 0.004 0.000 2.346 448 D HA 0.049 4.687 4.640 -0.003 0.000 0.249 448 D C 1.366 177.679 176.300 0.020 0.000 1.308 448 D CA 0.388 54.406 54.000 0.029 0.000 0.987 448 D CB 0.965 41.806 40.800 0.070 0.000 1.114 448 D HN 0.659 nan 8.370 nan 0.000 0.529 449 T N -1.981 112.608 114.554 0.058 0.000 2.668 449 T HA -0.159 4.189 4.350 -0.003 0.000 0.262 449 T C 2.129 176.869 174.700 0.065 0.000 1.045 449 T CA 0.687 62.819 62.100 0.054 0.000 1.152 449 T CB -0.894 68.017 68.868 0.072 0.000 0.864 449 T HN 0.443 nan 8.240 nan 0.000 0.419 450 F N 1.196 121.052 119.950 -0.156 0.000 2.192 450 F HA -0.053 4.472 4.527 -0.003 0.000 0.301 450 F C 2.252 177.824 175.800 -0.379 0.000 1.079 450 F CA 0.559 58.359 58.000 -0.333 0.000 1.303 450 F CB -0.089 38.468 39.000 -0.738 0.000 1.024 450 F HN 0.125 nan 8.300 nan 0.000 0.494 451 L N -0.300 120.815 121.223 -0.180 0.000 2.275 451 L HA -0.243 4.095 4.340 -0.003 0.000 0.215 451 L C 2.135 178.872 176.870 -0.222 0.000 1.119 451 L CA 0.412 55.048 54.840 -0.341 0.000 0.790 451 L CB -0.191 41.735 42.059 -0.223 0.000 0.919 451 L HN 0.209 nan 8.230 nan 0.000 0.443 452 M N -1.234 118.303 119.600 -0.105 0.000 2.236 452 M HA -0.160 4.318 4.480 -0.003 0.000 0.266 452 M C 2.015 178.281 176.300 -0.056 0.000 1.070 452 M CA 1.293 56.549 55.300 -0.075 0.000 1.137 452 M CB -0.876 31.701 32.600 -0.038 0.000 1.378 452 M HN 0.245 nan 8.290 nan 0.000 0.426 453 E N 0.151 120.338 120.200 -0.021 0.000 2.150 453 E HA -0.128 4.220 4.350 -0.003 0.000 0.193 453 E C 1.901 178.487 176.600 -0.024 0.000 0.985 453 E CA 0.806 57.215 56.400 0.015 0.000 0.814 453 E CB 0.256 30.013 29.700 0.095 0.000 0.752 453 E HN 0.277 nan 8.360 nan 0.000 0.466 454 M N 0.336 119.841 119.600 -0.157 0.000 2.394 454 M HA 0.066 4.544 4.480 -0.003 0.000 0.264 454 M C 0.978 177.285 176.300 0.012 0.000 1.073 454 M CA 0.825 55.980 55.300 -0.241 0.000 1.111 454 M CB -0.269 31.767 32.600 -0.940 0.000 1.401 454 M HN 0.066 nan 8.290 nan 0.000 0.448 455 L N 0.000 121.208 121.223 -0.026 0.000 2.949 455 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 455 L CA 0.000 54.847 54.840 0.012 0.000 0.813 455 L CB 0.000 41.969 42.059 -0.150 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502