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 2oz4_1_A DATA FIRST_RESID 186 DATA SEQUENCE VLPATPPQLV SPRVLEVDTQ GTVVcSLDGL FPVSEAQVHL ALGDQRLNPT DATA SEQUENCE VTYGNDSFSA KASVSVTAED EGTQRLTcAV ILGNQSQETL QTVTIYSFPA DATA SEQUENCE PNVILTKPEV SEGTEVTVKc EAHPRAKVTL NGVPAQPLGP RAQLLLKATP DATA SEQUENCE EDNGRSFScS ATLEVAGQLI HKNQTRELRV LYGPRLDERD cPGNWTWPEN DATA SEQUENCE SQQTPMcQAW GNPLPELKcL KDGTFPLPIG ESVTVTRDLE GTYLcRARST DATA SEQUENCE QGEVTREVTV NVLSP 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 186 V HA 0.000 nan 4.120 nan 0.000 0.244 186 V C 0.000 175.824 176.094 -0.451 0.000 1.182 186 V CA 0.000 61.998 62.300 -0.504 0.000 1.235 186 V CB 0.000 31.616 31.823 -0.345 0.000 1.184 187 L N 7.869 128.961 121.223 -0.219 0.000 2.282 187 L HA 0.793 5.133 4.340 0.000 0.000 0.288 187 L C -2.144 174.676 176.870 -0.082 0.000 1.033 187 L CA -1.342 53.423 54.840 -0.124 0.000 0.807 187 L CB 1.711 43.735 42.059 -0.059 0.000 1.209 187 L HN 0.622 nan 8.230 nan 0.000 0.423 188 P HA 0.158 nan 4.420 nan 0.000 0.274 188 P C -0.268 177.027 177.300 -0.008 0.000 1.246 188 P CA -0.410 62.676 63.100 -0.023 0.000 0.795 188 P CB 0.949 32.648 31.700 -0.001 0.000 1.006 189 A N 0.936 123.754 122.820 -0.003 0.000 2.168 189 A HA 0.024 4.344 4.320 0.000 0.000 0.215 189 A C 0.884 178.471 177.584 0.005 0.000 1.152 189 A CA 0.831 52.868 52.037 0.001 0.000 0.716 189 A CB -1.208 17.793 19.000 0.002 0.000 0.794 189 A HN 0.582 nan 8.150 nan 0.000 0.465 190 T N 3.171 117.729 114.554 0.006 0.000 2.834 190 T HA 0.390 4.740 4.350 0.000 0.000 0.298 190 T C -2.479 172.227 174.700 0.010 0.000 0.966 190 T CA -0.746 61.358 62.100 0.006 0.000 1.141 190 T CB 0.868 69.738 68.868 0.002 0.000 0.905 190 T HN 0.164 nan 8.240 nan 0.000 0.535 191 P HA 0.280 nan 4.420 nan 0.000 0.272 191 P C -2.529 174.780 177.300 0.014 0.000 1.230 191 P CA -1.628 61.483 63.100 0.019 0.000 0.788 191 P CB -0.443 31.267 31.700 0.016 0.000 0.949 192 P HA 0.099 nan 4.420 nan 0.000 0.271 192 P C -0.531 176.765 177.300 -0.006 0.000 1.218 192 P CA -0.014 63.092 63.100 0.010 0.000 0.780 192 P CB 0.350 32.099 31.700 0.082 0.000 0.901 193 Q N 1.646 121.421 119.800 -0.041 0.000 2.279 193 Q HA 0.402 4.742 4.340 0.000 0.000 0.256 193 Q C -1.321 174.667 176.000 -0.020 0.000 0.937 193 Q CA -0.640 55.144 55.803 -0.031 0.000 0.933 193 Q CB 0.530 29.240 28.738 -0.048 0.000 1.189 193 Q HN 0.300 nan 8.270 nan 0.000 0.417 194 L N 4.895 126.117 121.223 -0.001 0.000 2.333 194 L HA 0.469 4.809 4.340 0.000 0.000 0.280 194 L C -1.519 175.354 176.870 0.006 0.000 1.004 194 L CA -0.539 54.307 54.840 0.010 0.000 0.820 194 L CB 1.963 44.036 42.059 0.023 0.000 1.247 194 L HN 0.389 nan 8.230 nan 0.000 0.416 195 V N 4.287 124.204 119.914 0.005 0.000 2.409 195 V HA 0.827 4.947 4.120 0.000 0.000 0.291 195 V C -0.287 175.814 176.094 0.011 0.000 1.020 195 V CA -0.224 62.079 62.300 0.005 0.000 0.848 195 V CB 1.386 33.208 31.823 -0.002 0.000 0.990 195 V HN 0.852 nan 8.190 nan 0.000 0.430 196 S N 6.514 122.222 115.700 0.013 0.000 2.547 196 S HA 0.702 5.172 4.470 0.000 0.000 0.270 196 S C -3.106 171.506 174.600 0.021 0.000 1.150 196 S CA -0.954 57.257 58.200 0.018 0.000 0.850 196 S CB 2.477 65.689 63.200 0.020 0.000 1.118 196 S HN 0.550 nan 8.310 nan 0.000 0.461 197 P HA 0.364 nan 4.420 nan 0.000 0.271 197 P C 0.178 177.501 177.300 0.037 0.000 1.218 197 P CA -0.414 62.706 63.100 0.034 0.000 0.780 197 P CB 0.515 32.242 31.700 0.045 0.000 0.901 198 R N 0.396 120.916 120.500 0.034 0.000 2.189 198 R HA 0.052 4.392 4.340 0.000 0.000 0.218 198 R C 0.884 177.214 176.300 0.049 0.000 1.074 198 R CA 0.867 56.985 56.100 0.030 0.000 0.991 198 R CB -0.218 30.090 30.300 0.013 0.000 0.883 198 R HN 0.507 nan 8.270 nan 0.000 0.457 199 V N -2.373 117.590 119.914 0.082 0.000 3.078 199 V HA 0.673 4.793 4.120 0.000 0.000 0.311 199 V C -1.257 174.965 176.094 0.213 0.000 1.138 199 V CA -1.353 61.049 62.300 0.170 0.000 1.007 199 V CB 2.278 34.200 31.823 0.165 0.000 1.045 199 V HN -0.109 nan 8.190 nan 0.000 0.432 200 L N 1.332 122.694 121.223 0.231 0.000 2.543 200 L HA 0.568 4.908 4.340 0.000 0.000 0.265 200 L C -0.405 176.282 176.870 -0.305 0.000 0.945 200 L CA -0.050 54.810 54.840 0.033 0.000 0.869 200 L CB 1.925 43.986 42.059 0.004 0.000 1.294 200 L HN 1.048 nan 8.230 nan 0.000 0.405 201 E N 2.439 122.357 120.200 -0.469 0.000 2.366 201 E HA 0.386 4.736 4.350 0.000 0.000 0.266 201 E C -0.758 175.614 176.600 -0.380 0.000 1.051 201 E CA -0.633 55.294 56.400 -0.789 0.000 0.884 201 E CB 1.255 30.676 29.700 -0.465 0.000 1.006 201 E HN 0.514 nan 8.360 nan 0.000 0.417 202 V N 4.060 123.775 119.914 -0.333 0.000 2.872 202 V HA -0.100 4.020 4.120 0.000 0.000 0.307 202 V C 0.116 176.142 176.094 -0.114 0.000 1.072 202 V CA 0.533 62.735 62.300 -0.164 0.000 1.148 202 V CB 0.615 32.373 31.823 -0.109 0.000 0.954 202 V HN 0.955 nan 8.190 nan 0.000 0.490 203 D N 1.349 121.705 120.400 -0.074 0.000 2.772 203 D HA -0.139 4.501 4.640 0.000 0.000 0.233 203 D C 0.399 176.668 176.300 -0.051 0.000 1.143 203 D CA 1.462 55.431 54.000 -0.051 0.000 0.700 203 D CB -1.118 39.657 40.800 -0.042 0.000 1.076 203 D HN 0.969 nan 8.370 nan 0.000 0.430 204 T N -3.553 110.965 114.554 -0.059 0.000 2.896 204 T HA 0.537 4.887 4.350 0.000 0.000 0.297 204 T C -0.428 174.251 174.700 -0.034 0.000 1.108 204 T CA -0.915 61.158 62.100 -0.045 0.000 1.004 204 T CB 3.009 71.844 68.868 -0.055 0.000 1.159 204 T HN 0.044 nan 8.240 nan 0.000 0.499 205 Q N 0.534 120.322 119.800 -0.020 0.000 2.278 205 Q HA 0.589 4.929 4.340 0.000 0.000 0.257 205 Q C 0.203 176.199 176.000 -0.006 0.000 0.928 205 Q CA -0.651 55.145 55.803 -0.012 0.000 0.932 205 Q CB 0.928 29.661 28.738 -0.008 0.000 1.221 205 Q HN 1.006 nan 8.270 nan 0.000 0.434 206 G N 1.451 110.249 108.800 -0.004 0.000 2.531 206 G HA2 0.581 4.541 3.960 0.000 0.000 0.313 206 G HA3 0.581 4.541 3.960 0.000 0.000 0.313 206 G C -1.034 173.870 174.900 0.006 0.000 1.238 206 G CA -0.356 44.746 45.100 0.004 0.000 0.994 206 G HN 0.556 nan 8.290 nan 0.000 0.493 207 T N -0.244 114.316 114.554 0.010 0.000 2.937 207 T HA 0.492 4.842 4.350 0.000 0.000 0.297 207 T C -0.794 173.913 174.700 0.012 0.000 0.991 207 T CA -0.280 61.826 62.100 0.009 0.000 0.990 207 T CB 1.657 70.530 68.868 0.008 0.000 0.991 207 T HN 0.365 nan 8.240 nan 0.000 0.440 208 V N 3.340 123.262 119.914 0.012 0.000 2.495 208 V HA 0.750 4.870 4.120 0.000 0.000 0.298 208 V C -0.479 175.625 176.094 0.016 0.000 1.031 208 V CA -0.807 61.502 62.300 0.016 0.000 0.871 208 V CB 1.992 33.827 31.823 0.020 0.000 0.988 208 V HN 0.687 nan 8.190 nan 0.000 0.432 209 V N 5.263 125.186 119.914 0.015 0.000 2.588 209 V HA 0.685 4.805 4.120 0.000 0.000 0.304 209 V C -0.849 175.255 176.094 0.018 0.000 1.042 209 V CA -0.276 62.032 62.300 0.014 0.000 0.877 209 V CB 1.708 33.530 31.823 -0.001 0.000 0.996 209 V HN 1.077 nan 8.190 nan 0.000 0.425 210 c N 6.259 124.884 118.600 0.042 0.000 2.498 210 c HA 0.957 5.527 4.570 0.000 0.000 0.316 210 c C -0.056 174.018 174.090 -0.028 0.000 1.209 210 c CA 0.321 56.680 56.329 0.051 0.000 1.518 210 c CB 0.849 43.442 42.510 0.139 0.000 2.147 210 c HN 1.226 nan 8.230 nan 0.000 0.483 211 S N 5.211 120.789 115.700 -0.203 0.000 2.564 211 S HA 0.892 5.362 4.470 0.000 0.000 0.274 211 S C -1.479 172.778 174.600 -0.573 0.000 1.124 211 S CA -0.707 57.174 58.200 -0.531 0.000 0.869 211 S CB 1.766 64.786 63.200 -0.301 0.000 1.105 211 S HN 1.165 nan 8.310 nan 0.000 0.472 212 L N 1.499 122.227 121.223 -0.825 0.000 2.549 212 L HA 0.762 5.102 4.340 0.000 0.000 0.259 212 L C -1.988 174.720 176.870 -0.269 0.000 0.934 212 L CA -0.123 54.469 54.840 -0.414 0.000 0.865 212 L CB 2.184 44.100 42.059 -0.238 0.000 1.352 212 L HN 1.023 nan 8.230 nan 0.000 0.410 213 D N 2.357 122.692 120.400 -0.108 0.000 2.457 213 D HA 0.735 5.375 4.640 0.000 0.000 0.240 213 D C 0.528 176.848 176.300 0.033 0.000 1.041 213 D CA 0.736 54.721 54.000 -0.025 0.000 0.861 213 D CB 2.049 42.834 40.800 -0.025 0.000 1.394 213 D HN 1.005 nan 8.370 nan 0.000 0.473 214 G N 1.554 110.409 108.800 0.091 0.000 2.141 214 G HA2 -0.055 3.905 3.960 0.000 0.000 0.195 214 G HA3 -0.055 3.905 3.960 0.000 0.000 0.195 214 G C -0.489 174.501 174.900 0.150 0.000 1.012 214 G CA 0.250 45.434 45.100 0.140 0.000 0.696 214 G HN 0.740 nan 8.290 nan 0.000 0.508 215 L N -1.081 120.241 121.223 0.164 0.000 2.354 215 L HA 1.067 5.407 4.340 0.000 0.000 0.269 215 L C -0.347 176.638 176.870 0.191 0.000 1.005 215 L CA -2.133 52.735 54.840 0.046 0.000 0.819 215 L CB 1.490 43.591 42.059 0.070 0.000 1.311 215 L HN 0.676 nan 8.230 nan 0.000 0.423 216 F N -0.690 119.292 119.950 0.055 0.000 2.688 216 F HA 0.863 5.390 4.527 0.000 0.000 0.308 216 F C -2.969 172.846 175.800 0.025 0.000 1.117 216 F CA -2.131 55.891 58.000 0.038 0.000 0.976 216 F CB 0.588 39.605 39.000 0.027 0.000 1.291 216 F HN 0.316 nan 8.300 nan 0.000 0.439 217 P HA 0.262 nan 4.420 nan 0.000 0.276 217 P C 0.675 178.029 177.300 0.090 0.000 1.235 217 P CA -0.447 62.753 63.100 0.166 0.000 0.772 217 P CB 1.606 33.361 31.700 0.092 0.000 0.871 218 V N 2.223 122.195 119.914 0.097 0.000 2.515 218 V HA -0.224 3.896 4.120 0.000 0.000 0.250 218 V C 2.271 178.326 176.094 -0.066 0.000 1.058 218 V CA 2.429 64.777 62.300 0.080 0.000 1.064 218 V CB -1.446 30.469 31.823 0.153 0.000 0.675 218 V HN 0.657 nan 8.190 nan 0.000 0.461 219 S N 0.536 116.145 115.700 -0.150 0.000 2.399 219 S HA -0.227 4.243 4.470 0.000 0.000 0.231 219 S C 1.690 176.221 174.600 -0.116 0.000 1.022 219 S CA 1.541 59.607 58.200 -0.222 0.000 0.983 219 S CB -0.450 62.644 63.200 -0.176 0.000 0.803 219 S HN 0.746 nan 8.310 nan 0.000 0.480 220 E N 1.513 121.680 120.200 -0.056 0.000 2.435 220 E HA 0.284 4.634 4.350 0.000 0.000 0.195 220 E C 0.698 177.282 176.600 -0.027 0.000 1.029 220 E CA 0.256 56.637 56.400 -0.032 0.000 0.865 220 E CB -0.028 29.664 29.700 -0.013 0.000 0.833 220 E HN 0.679 nan 8.360 nan 0.000 0.510 221 A N 1.777 124.583 122.820 -0.023 0.000 2.440 221 A HA 0.114 4.434 4.320 0.000 0.000 0.251 221 A C -0.162 177.377 177.584 -0.074 0.000 1.089 221 A CA -0.084 51.937 52.037 -0.026 0.000 0.779 221 A CB 0.263 19.267 19.000 0.007 0.000 1.022 221 A HN 0.052 nan 8.150 nan 0.000 0.492 222 Q N 1.262 121.012 119.800 -0.082 0.000 2.307 222 Q HA 0.520 4.860 4.340 0.000 0.000 0.262 222 Q C -1.137 174.721 176.000 -0.236 0.000 0.961 222 Q CA -0.664 55.045 55.803 -0.158 0.000 0.882 222 Q CB 2.231 30.929 28.738 -0.066 0.000 1.264 222 Q HN 0.469 nan 8.270 nan 0.000 0.446 223 V N 3.284 122.962 119.914 -0.393 0.000 2.370 223 V HA 0.237 4.357 4.120 0.000 0.000 0.283 223 V C -0.405 175.462 176.094 -0.377 0.000 1.023 223 V CA -0.736 61.333 62.300 -0.385 0.000 0.857 223 V CB 0.944 32.409 31.823 -0.596 0.000 0.985 223 V HN 0.745 nan 8.190 nan 0.000 0.443 224 H N 5.258 124.286 119.070 -0.069 0.000 2.595 224 H HA 0.451 5.007 4.556 0.000 0.000 0.313 224 H C -0.938 174.383 175.328 -0.011 0.000 1.023 224 H CA -0.591 55.437 56.048 -0.034 0.000 1.218 224 H CB 2.173 31.922 29.762 -0.022 0.000 1.403 224 H HN 0.388 nan 8.280 nan 0.000 0.477 225 L N 3.183 124.447 121.223 0.068 0.000 2.322 225 L HA 0.670 5.010 4.340 0.000 0.000 0.281 225 L C -0.783 176.119 176.870 0.052 0.000 1.014 225 L CA -0.407 54.467 54.840 0.056 0.000 0.815 225 L CB 1.243 43.321 42.059 0.033 0.000 1.247 225 L HN 0.759 nan 8.230 nan 0.000 0.421 226 A N 4.490 127.338 122.820 0.048 0.000 2.566 226 A HA 0.646 4.966 4.320 0.000 0.000 0.297 226 A C -2.142 175.459 177.584 0.028 0.000 1.059 226 A CA -0.521 51.538 52.037 0.037 0.000 0.691 226 A CB 1.336 20.359 19.000 0.039 0.000 1.282 226 A HN 0.645 nan 8.150 nan 0.000 0.401 227 L N 2.894 124.130 121.223 0.022 0.000 2.313 227 L HA 0.648 4.988 4.340 0.000 0.000 0.273 227 L C 0.949 177.828 176.870 0.015 0.000 1.028 227 L CA 1.615 56.466 54.840 0.018 0.000 0.871 227 L CB 0.152 42.220 42.059 0.015 0.000 1.242 227 L HN 2.233 nan 8.230 nan 0.000 0.434 228 G N 4.151 112.960 108.800 0.015 0.000 2.595 228 G HA2 -0.426 3.534 3.960 0.000 0.000 0.297 228 G HA3 -0.426 3.534 3.960 0.000 0.000 0.297 228 G C 0.654 175.560 174.900 0.010 0.000 1.181 228 G CA 0.603 45.709 45.100 0.011 0.000 0.963 228 G HN 0.597 nan 8.290 nan 0.000 0.541 229 D N 0.895 121.300 120.400 0.009 0.000 2.301 229 D HA 0.103 4.743 4.640 0.000 0.000 0.206 229 D C 1.450 177.756 176.300 0.010 0.000 0.979 229 D CA 0.957 54.962 54.000 0.008 0.000 0.874 229 D CB 0.008 40.812 40.800 0.006 0.000 0.968 229 D HN 0.500 nan 8.370 nan 0.000 0.510 230 Q N 1.274 121.080 119.800 0.011 0.000 2.286 230 Q HA 0.082 4.422 4.340 0.000 0.000 0.265 230 Q C -0.540 175.471 176.000 0.017 0.000 1.080 230 Q CA -0.197 55.613 55.803 0.011 0.000 0.906 230 Q CB 0.352 29.095 28.738 0.009 0.000 1.227 230 Q HN 0.044 nan 8.270 nan 0.000 0.409 231 R N 3.958 124.470 120.500 0.020 0.000 2.296 231 R HA 0.198 4.538 4.340 0.000 0.000 0.323 231 R C -0.253 176.060 176.300 0.021 0.000 1.067 231 R CA -0.082 56.035 56.100 0.029 0.000 0.946 231 R CB 0.400 30.722 30.300 0.038 0.000 0.991 231 R HN 0.553 nan 8.270 nan 0.000 0.448 232 L N 2.186 123.422 121.223 0.021 0.000 2.456 232 L HA 0.182 4.522 4.340 0.000 0.000 0.257 232 L C 0.599 177.471 176.870 0.003 0.000 1.162 232 L CA -0.439 54.408 54.840 0.012 0.000 0.808 232 L CB 0.496 42.563 42.059 0.014 0.000 1.136 232 L HN 0.534 nan 8.230 nan 0.000 0.466 233 N N 2.118 120.816 118.700 -0.003 0.000 2.800 233 N HA 0.317 5.057 4.740 0.000 0.000 0.240 233 N C -2.581 172.919 175.510 -0.016 0.000 1.096 233 N CA -1.582 51.461 53.050 -0.012 0.000 0.877 233 N CB 0.721 39.203 38.487 -0.008 0.000 1.138 233 N HN 0.220 nan 8.380 nan 0.000 0.509 234 P HA 0.233 nan 4.420 nan 0.000 0.285 234 P C -0.612 176.666 177.300 -0.037 0.000 1.259 234 P CA -0.341 62.745 63.100 -0.024 0.000 0.794 234 P CB 0.726 32.413 31.700 -0.021 0.000 0.940 235 T N -0.030 114.506 114.554 -0.030 0.000 2.738 235 T HA 0.290 4.640 4.350 0.000 0.000 0.293 235 T C 0.271 174.932 174.700 -0.066 0.000 0.913 235 T CA -0.535 61.542 62.100 -0.038 0.000 1.103 235 T CB -0.287 68.568 68.868 -0.022 0.000 0.880 235 T HN 0.125 nan 8.240 nan 0.000 0.526 236 V N 4.670 124.510 119.914 -0.123 0.000 2.383 236 V HA 0.338 4.458 4.120 0.000 0.000 0.275 236 V C 0.757 176.651 176.094 -0.333 0.000 1.036 236 V CA -0.661 61.487 62.300 -0.253 0.000 0.889 236 V CB 1.263 32.821 31.823 -0.442 0.000 0.985 236 V HN 1.027 nan 8.190 nan 0.000 0.459 237 T N 5.321 119.729 114.554 -0.244 0.000 2.799 237 T HA 0.559 4.909 4.350 0.000 0.000 0.286 237 T C -0.782 173.795 174.700 -0.205 0.000 0.973 237 T CA 0.011 62.015 62.100 -0.160 0.000 1.035 237 T CB 0.398 69.234 68.868 -0.053 0.000 0.932 237 T HN 0.425 nan 8.240 nan 0.000 0.469 238 Y N 0.876 121.224 120.300 0.079 0.000 2.446 238 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 238 Y C 0.845 176.784 175.900 0.065 0.000 1.055 238 Y CA -0.677 57.479 58.100 0.093 0.000 1.101 238 Y CB 1.664 40.169 38.460 0.075 0.000 1.221 238 Y HN 0.815 nan 8.280 nan 0.000 0.460 239 G N 0.726 109.677 108.800 0.252 0.000 2.887 239 G HA2 0.152 4.112 3.960 0.000 0.000 0.277 239 G HA3 0.152 4.112 3.960 0.000 0.000 0.277 239 G C 0.359 175.347 174.900 0.147 0.000 1.346 239 G CA -0.838 44.353 45.100 0.152 0.000 1.058 239 G HN 0.657 nan 8.290 nan 0.000 0.535 240 N N -0.915 117.840 118.700 0.091 0.000 2.396 240 N HA -0.043 4.697 4.740 0.000 0.000 0.180 240 N C 0.488 176.056 175.510 0.096 0.000 1.028 240 N CA 1.436 54.526 53.050 0.067 0.000 0.893 240 N CB 0.361 38.864 38.487 0.026 0.000 0.967 240 N HN 0.432 nan 8.380 nan 0.000 0.440 241 D N -0.873 119.600 120.400 0.122 0.000 2.556 241 D HA 0.143 4.783 4.640 0.000 0.000 0.237 241 D C -0.863 175.542 176.300 0.176 0.000 1.296 241 D CA -0.233 53.864 54.000 0.163 0.000 0.807 241 D CB 0.524 41.393 40.800 0.115 0.000 1.084 241 D HN 0.277 nan 8.370 nan 0.000 0.510 242 S N -1.002 114.811 115.700 0.188 0.000 2.611 242 S HA 0.706 5.176 4.470 0.000 0.000 0.268 242 S C -1.054 173.712 174.600 0.278 0.000 1.156 242 S CA -1.095 57.198 58.200 0.155 0.000 0.817 242 S CB 1.352 64.575 63.200 0.038 0.000 1.122 242 S HN 0.176 nan 8.310 nan 0.000 0.466 243 F N -1.103 118.894 119.950 0.079 0.000 2.613 243 F HA 0.888 5.415 4.527 0.000 0.000 0.310 243 F C -0.775 174.982 175.800 -0.071 0.000 1.085 243 F CA -0.745 57.243 58.000 -0.021 0.000 0.945 243 F CB 1.753 40.732 39.000 -0.035 0.000 1.298 243 F HN 0.716 nan 8.300 nan 0.000 0.455 244 S N 2.083 117.789 115.700 0.010 0.000 2.756 244 S HA 0.794 5.264 4.470 0.000 0.000 0.303 244 S C -1.064 173.578 174.600 0.070 0.000 1.135 244 S CA -0.175 57.998 58.200 -0.045 0.000 1.066 244 S CB 0.556 63.714 63.200 -0.071 0.000 1.008 244 S HN 1.256 nan 8.310 nan 0.000 0.482 245 A N 5.155 128.076 122.820 0.168 0.000 2.273 245 A HA 0.599 4.919 4.320 0.000 0.000 0.320 245 A C -0.175 177.440 177.584 0.051 0.000 1.358 245 A CA -0.630 51.476 52.037 0.115 0.000 0.910 245 A CB 0.393 19.505 19.000 0.185 0.000 1.159 245 A HN 0.714 nan 8.150 nan 0.000 0.526 246 K N 2.049 122.456 120.400 0.012 0.000 2.206 246 K HA 0.718 5.038 4.320 0.000 0.000 0.264 246 K C -0.763 175.838 176.600 0.002 0.000 0.967 246 K CA -0.321 55.969 56.287 0.006 0.000 0.844 246 K CB 1.373 33.871 32.500 -0.003 0.000 1.099 246 K HN 0.816 nan 8.250 nan 0.000 0.441 247 A N 2.625 125.449 122.820 0.006 0.000 2.459 247 A HA 0.450 4.770 4.320 0.000 0.000 0.296 247 A C -0.962 176.625 177.584 0.005 0.000 1.039 247 A CA -0.709 51.330 52.037 0.003 0.000 0.698 247 A CB 1.702 20.705 19.000 0.005 0.000 1.261 247 A HN 0.638 nan 8.150 nan 0.000 0.405 248 S N -0.257 115.444 115.700 0.002 0.000 2.603 248 S HA 0.533 5.003 4.470 0.000 0.000 0.268 248 S C -0.313 174.288 174.600 0.002 0.000 1.317 248 S CA -0.230 57.971 58.200 0.002 0.000 1.012 248 S CB 1.399 64.599 63.200 -0.000 0.000 0.926 248 S HN 1.626 nan 8.310 nan 0.000 0.539 249 V N 2.584 122.499 119.914 0.001 0.000 2.559 249 V HA 0.406 4.526 4.120 0.000 0.000 0.289 249 V C -0.618 175.473 176.094 -0.005 0.000 1.036 249 V CA -0.378 61.923 62.300 0.000 0.000 0.887 249 V CB 1.507 33.333 31.823 0.004 0.000 1.022 249 V HN 0.840 nan 8.190 nan 0.000 0.442 250 S N 5.223 120.919 115.700 -0.007 0.000 2.584 250 S HA 0.772 5.242 4.470 0.000 0.000 0.273 250 S C -0.234 174.357 174.600 -0.015 0.000 1.311 250 S CA -0.180 58.013 58.200 -0.013 0.000 1.034 250 S CB 1.558 64.751 63.200 -0.011 0.000 0.939 250 S HN 1.425 nan 8.310 nan 0.000 0.513 251 V N 0.085 119.984 119.914 -0.025 0.000 2.876 251 V HA 0.941 5.061 4.120 0.000 0.000 0.312 251 V C -0.126 175.947 176.094 -0.035 0.000 1.085 251 V CA -0.802 61.481 62.300 -0.029 0.000 0.945 251 V CB 1.395 33.195 31.823 -0.038 0.000 1.017 251 V HN 0.936 nan 8.190 nan 0.000 0.428 252 T N 0.178 114.716 114.554 -0.027 0.000 2.724 252 T HA 0.784 5.134 4.350 0.000 0.000 0.274 252 T C 1.261 175.948 174.700 -0.022 0.000 0.984 252 T CA -0.107 61.978 62.100 -0.025 0.000 1.024 252 T CB 1.489 70.348 68.868 -0.015 0.000 1.320 252 T HN 1.542 nan 8.240 nan 0.000 0.555 253 A N -0.008 122.803 122.820 -0.014 0.000 2.024 253 A HA -0.043 4.277 4.320 0.000 0.000 0.220 253 A C 2.010 179.594 177.584 0.001 0.000 1.164 253 A CA 1.628 53.662 52.037 -0.005 0.000 0.643 253 A CB -1.143 17.858 19.000 0.002 0.000 0.806 253 A HN 0.905 nan 8.150 nan 0.000 0.451 254 E N -0.375 119.825 120.200 -0.001 0.000 2.338 254 E HA -0.137 4.213 4.350 0.000 0.000 0.197 254 E C 0.475 177.077 176.600 0.003 0.000 1.007 254 E CA 0.938 57.339 56.400 0.002 0.000 0.849 254 E CB -0.086 29.615 29.700 0.001 0.000 0.774 254 E HN 0.562 nan 8.360 nan 0.000 0.506 255 D N 0.532 120.931 120.400 -0.002 0.000 2.360 255 D HA -0.012 4.628 4.640 0.000 0.000 0.210 255 D C 0.280 176.582 176.300 0.003 0.000 1.047 255 D CA 0.120 54.120 54.000 -0.001 0.000 0.854 255 D CB 0.044 40.840 40.800 -0.007 0.000 0.936 255 D HN 0.111 nan 8.370 nan 0.000 0.514 256 E N 0.610 120.813 120.200 0.005 0.000 2.502 256 E HA 0.292 4.642 4.350 0.000 0.000 0.261 256 E C 0.610 177.227 176.600 0.027 0.000 0.974 256 E CA 0.384 56.793 56.400 0.015 0.000 0.936 256 E CB 0.272 29.985 29.700 0.023 0.000 0.926 256 E HN 0.215 nan 8.360 nan 0.000 0.459 257 G N 2.465 111.289 108.800 0.039 0.000 2.373 257 G HA2 -0.161 3.799 3.960 0.000 0.000 0.634 257 G HA3 -0.161 3.799 3.960 0.000 0.000 0.634 257 G C -0.730 174.192 174.900 0.037 0.000 1.267 257 G CA -0.447 44.676 45.100 0.039 0.000 1.008 257 G HN 0.487 nan 8.290 nan 0.000 0.497 258 T N 2.761 117.333 114.554 0.030 0.000 2.782 258 T HA 0.490 4.840 4.350 0.000 0.000 0.298 258 T C 0.300 175.013 174.700 0.021 0.000 0.944 258 T CA -0.041 62.075 62.100 0.027 0.000 1.001 258 T CB 0.809 69.689 68.868 0.020 0.000 0.932 258 T HN 0.507 nan 8.240 nan 0.000 0.524 259 Q N 2.399 122.212 119.800 0.022 0.000 2.193 259 Q HA 0.435 4.775 4.340 0.000 0.000 0.246 259 Q C 0.190 176.201 176.000 0.018 0.000 0.959 259 Q CA -0.600 55.213 55.803 0.018 0.000 0.904 259 Q CB 1.504 30.252 28.738 0.016 0.000 1.238 259 Q HN 0.502 nan 8.270 nan 0.000 0.469 260 R N 1.289 121.798 120.500 0.016 0.000 2.288 260 R HA 0.346 4.686 4.340 0.000 0.000 0.326 260 R C -0.533 175.777 176.300 0.018 0.000 0.959 260 R CA -0.881 55.229 56.100 0.016 0.000 0.834 260 R CB 0.740 31.047 30.300 0.013 0.000 1.157 260 R HN 0.294 nan 8.270 nan 0.000 0.470 261 L N 3.493 124.728 121.223 0.020 0.000 2.319 261 L HA 0.253 4.593 4.340 0.000 0.000 0.280 261 L C -0.158 176.728 176.870 0.027 0.000 1.099 261 L CA 0.511 55.365 54.840 0.024 0.000 0.828 261 L CB 1.185 43.258 42.059 0.024 0.000 1.150 261 L HN 0.693 nan 8.230 nan 0.000 0.442 262 T N 1.166 115.739 114.554 0.031 0.000 2.900 262 T HA 0.478 4.828 4.350 0.000 0.000 0.295 262 T C -0.756 173.975 174.700 0.052 0.000 1.044 262 T CA -0.754 61.368 62.100 0.037 0.000 0.995 262 T CB 1.294 70.180 68.868 0.030 0.000 1.072 262 T HN 0.687 nan 8.240 nan 0.000 0.473 263 c N 3.262 121.900 118.600 0.063 0.000 2.534 263 c HA 0.817 5.387 4.570 0.000 0.000 0.309 263 c C 0.425 174.575 174.090 0.100 0.000 1.072 263 c CA -0.267 56.116 56.329 0.089 0.000 1.441 263 c CB -1.408 41.164 42.510 0.104 0.000 1.906 263 c HN 1.217 nan 8.230 nan 0.000 0.429 264 A N 4.645 127.528 122.820 0.105 0.000 2.310 264 A HA 0.795 5.115 4.320 0.000 0.000 0.299 264 A C -0.697 176.962 177.584 0.125 0.000 1.147 264 A CA -0.289 51.810 52.037 0.103 0.000 0.818 264 A CB 0.856 19.902 19.000 0.078 0.000 1.096 264 A HN 0.923 nan 8.150 nan 0.000 0.495 265 V N 4.275 124.256 119.914 0.111 0.000 2.447 265 V HA 0.372 4.492 4.120 0.000 0.000 0.292 265 V C -0.264 175.876 176.094 0.076 0.000 1.021 265 V CA -0.244 62.112 62.300 0.093 0.000 0.850 265 V CB 1.126 33.044 31.823 0.159 0.000 1.005 265 V HN 0.829 nan 8.190 nan 0.000 0.426 266 I N 3.380 123.994 120.570 0.074 0.000 2.377 266 I HA 0.749 4.919 4.170 0.000 0.000 0.293 266 I C -1.102 175.031 176.117 0.027 0.000 0.987 266 I CA -0.757 60.573 61.300 0.050 0.000 1.185 266 I CB 1.830 39.864 38.000 0.057 0.000 1.341 266 I HN 0.517 nan 8.210 nan 0.000 0.455 267 L N 7.791 129.020 121.223 0.010 0.000 2.470 267 L HA 0.725 5.065 4.340 0.000 0.000 0.253 267 L C 0.353 177.214 176.870 -0.015 0.000 1.163 267 L CA 0.923 55.758 54.840 -0.007 0.000 0.932 267 L CB 0.236 42.282 42.059 -0.021 0.000 1.213 267 L HN 1.128 nan 8.230 nan 0.000 0.485 268 G N 3.735 112.532 108.800 -0.006 0.000 2.595 268 G HA2 -0.406 3.554 3.960 0.000 0.000 0.297 268 G HA3 -0.406 3.554 3.960 0.000 0.000 0.297 268 G C 0.811 175.708 174.900 -0.006 0.000 1.181 268 G CA 0.487 45.583 45.100 -0.007 0.000 0.963 268 G HN 0.513 nan 8.290 nan 0.000 0.541 269 N N 1.590 120.284 118.700 -0.011 0.000 2.395 269 N HA 0.132 4.872 4.740 0.000 0.000 0.175 269 N C 1.359 176.863 175.510 -0.010 0.000 1.029 269 N CA 1.034 54.078 53.050 -0.010 0.000 0.897 269 N CB 0.096 38.577 38.487 -0.010 0.000 0.991 269 N HN 0.716 nan 8.380 nan 0.000 0.441 270 Q N -0.235 119.556 119.800 -0.014 0.000 2.199 270 Q HA 0.508 4.849 4.340 0.000 0.000 0.232 270 Q C -0.568 175.430 176.000 -0.003 0.000 0.969 270 Q CA -0.297 55.499 55.803 -0.012 0.000 0.925 270 Q CB 1.686 30.410 28.738 -0.023 0.000 1.198 270 Q HN -0.039 nan 8.270 nan 0.000 0.494 271 S N 0.397 116.099 115.700 0.003 0.000 2.548 271 S HA 0.258 4.728 4.470 0.000 0.000 0.278 271 S C -1.937 172.675 174.600 0.020 0.000 1.150 271 S CA -0.701 57.508 58.200 0.015 0.000 0.907 271 S CB 1.214 64.420 63.200 0.010 0.000 1.108 271 S HN 0.452 nan 8.310 nan 0.000 0.459 272 Q N 2.712 122.534 119.800 0.037 0.000 2.347 272 Q HA 0.462 4.802 4.340 0.000 0.000 0.271 272 Q C -1.193 174.840 176.000 0.055 0.000 1.064 272 Q CA -0.576 55.251 55.803 0.040 0.000 0.800 272 Q CB 2.193 30.956 28.738 0.043 0.000 1.304 272 Q HN 0.906 nan 8.270 nan 0.000 0.438 273 E N 0.136 120.362 120.200 0.043 0.000 2.314 273 E HA 0.706 5.056 4.350 0.000 0.000 0.272 273 E C -1.080 175.544 176.600 0.040 0.000 0.884 273 E CA -0.779 55.650 56.400 0.048 0.000 0.753 273 E CB 1.937 31.658 29.700 0.035 0.000 1.213 273 E HN 0.188 nan 8.360 nan 0.000 0.432 274 T N 2.486 117.067 114.554 0.046 0.000 2.807 274 T HA 0.411 4.761 4.350 0.000 0.000 0.279 274 T C -1.038 173.681 174.700 0.031 0.000 0.993 274 T CA -0.642 61.478 62.100 0.034 0.000 0.970 274 T CB 0.949 69.838 68.868 0.035 0.000 0.950 274 T HN 0.444 nan 8.240 nan 0.000 0.441 275 L N 3.282 124.519 121.223 0.023 0.000 2.331 275 L HA 0.745 5.085 4.340 0.000 0.000 0.275 275 L C -0.630 176.251 176.870 0.018 0.000 1.022 275 L CA -0.251 54.601 54.840 0.020 0.000 0.812 275 L CB 1.671 43.739 42.059 0.015 0.000 1.257 275 L HN 0.706 nan 8.230 nan 0.000 0.435 276 Q N 1.758 121.569 119.800 0.018 0.000 2.295 276 Q HA 0.420 4.760 4.340 0.000 0.000 0.268 276 Q C -1.368 174.642 176.000 0.017 0.000 1.010 276 Q CA -0.595 55.218 55.803 0.016 0.000 0.856 276 Q CB 1.717 30.466 28.738 0.017 0.000 1.349 276 Q HN 0.841 nan 8.270 nan 0.000 0.412 277 T N -0.548 114.015 114.554 0.015 0.000 2.907 277 T HA 0.601 4.951 4.350 0.000 0.000 0.298 277 T C -0.160 174.552 174.700 0.020 0.000 1.017 277 T CA -0.450 61.659 62.100 0.016 0.000 1.118 277 T CB 1.062 69.938 68.868 0.013 0.000 0.948 277 T HN 0.259 nan 8.240 nan 0.000 0.531 278 V N 2.841 122.769 119.914 0.025 0.000 2.623 278 V HA 0.401 4.521 4.120 0.000 0.000 0.304 278 V C 0.027 176.147 176.094 0.043 0.000 1.054 278 V CA -0.911 61.410 62.300 0.034 0.000 0.882 278 V CB 2.304 34.146 31.823 0.033 0.000 1.002 278 V HN 1.131 nan 8.190 nan 0.000 0.424 279 T N 6.135 120.726 114.554 0.061 0.000 2.733 279 T HA 0.572 4.922 4.350 0.000 0.000 0.294 279 T C -0.186 174.594 174.700 0.133 0.000 0.956 279 T CA -0.081 62.068 62.100 0.081 0.000 0.987 279 T CB 0.459 69.370 68.868 0.070 0.000 0.920 279 T HN 0.322 nan 8.240 nan 0.000 0.470 280 I N 5.218 125.839 120.570 0.086 0.000 2.312 280 I HA 0.278 4.448 4.170 0.000 0.000 0.291 280 I C -0.131 176.029 176.117 0.072 0.000 1.031 280 I CA -0.657 60.666 61.300 0.039 0.000 1.293 280 I CB -0.113 37.882 38.000 -0.008 0.000 1.403 280 I HN 0.573 nan 8.210 nan 0.000 0.484 281 Y N 3.299 123.596 120.300 -0.005 0.000 2.429 281 Y HA 0.771 5.321 4.550 -0.000 0.000 0.342 281 Y C -0.119 175.785 175.900 0.007 0.000 1.004 281 Y CA -1.385 56.704 58.100 -0.019 0.000 1.075 281 Y CB 1.416 39.841 38.460 -0.057 0.000 1.214 281 Y HN 0.407 nan 8.280 nan 0.000 0.455 282 S N 4.903 120.655 115.700 0.088 0.000 2.438 282 S HA 0.519 4.989 4.470 0.000 0.000 0.316 282 S C -1.528 173.188 174.600 0.192 0.000 1.084 282 S CA -0.582 57.659 58.200 0.068 0.000 1.107 282 S CB -0.342 62.900 63.200 0.071 0.000 0.981 282 S HN 0.705 nan 8.310 nan 0.000 0.466 283 F N 7.295 127.264 119.950 0.032 0.000 2.824 283 F HA 0.437 4.964 4.527 -0.000 0.000 0.375 283 F C -2.600 173.233 175.800 0.055 0.000 1.190 283 F CA -2.245 55.776 58.000 0.034 0.000 1.180 283 F CB 1.155 40.235 39.000 0.133 0.000 1.477 283 F HN 0.422 nan 8.300 nan 0.000 0.542 284 P HA 0.113 nan 4.420 nan 0.000 0.269 284 P C -0.583 176.454 177.300 -0.438 0.000 1.217 284 P CA -0.125 62.861 63.100 -0.189 0.000 0.783 284 P CB 0.747 32.423 31.700 -0.040 0.000 0.898 285 A N 3.565 126.204 122.820 -0.303 0.000 2.445 285 A HA 0.375 4.695 4.320 0.000 0.000 0.242 285 A C -2.044 175.433 177.584 -0.178 0.000 1.075 285 A CA -0.978 50.890 52.037 -0.283 0.000 0.777 285 A CB -1.342 17.567 19.000 -0.151 0.000 1.013 285 A HN 0.412 nan 8.150 nan 0.000 0.493 286 P HA 0.068 nan 4.420 nan 0.000 0.268 286 P C -0.675 176.616 177.300 -0.016 0.000 1.205 286 P CA -0.070 63.011 63.100 -0.032 0.000 0.771 286 P CB 0.349 32.057 31.700 0.014 0.000 0.858 287 N N 2.055 120.755 118.700 -0.000 0.000 2.645 287 N HA 0.125 4.865 4.740 0.000 0.000 0.233 287 N C -0.715 174.799 175.510 0.007 0.000 1.058 287 N CA -0.229 52.822 53.050 0.001 0.000 0.942 287 N CB 0.374 38.861 38.487 0.001 0.000 1.210 287 N HN 0.111 nan 8.380 nan 0.000 0.512 288 V N 3.526 123.447 119.914 0.013 0.000 2.446 288 V HA 0.177 4.297 4.120 0.000 0.000 0.276 288 V C 0.751 176.846 176.094 0.002 0.000 1.030 288 V CA -0.159 62.150 62.300 0.015 0.000 1.033 288 V CB 0.310 32.159 31.823 0.043 0.000 0.993 288 V HN 0.459 nan 8.190 nan 0.000 0.477 289 I N 6.477 127.036 120.570 -0.018 0.000 2.466 289 I HA 0.517 4.687 4.170 0.000 0.000 0.289 289 I C -0.819 175.267 176.117 -0.051 0.000 1.026 289 I CA -0.626 60.659 61.300 -0.024 0.000 1.078 289 I CB 1.400 39.388 38.000 -0.019 0.000 1.249 289 I HN 0.479 nan 8.210 nan 0.000 0.429 290 L N 6.447 127.644 121.223 -0.043 0.000 2.322 290 L HA 0.420 4.760 4.340 0.000 0.000 0.279 290 L C 1.513 178.358 176.870 -0.041 0.000 1.036 290 L CA -0.534 54.268 54.840 -0.063 0.000 0.807 290 L CB 1.835 43.868 42.059 -0.043 0.000 1.226 290 L HN 0.703 nan 8.230 nan 0.000 0.433 291 T N -0.494 114.031 114.554 -0.048 0.000 2.684 291 T HA -0.109 4.241 4.350 0.000 0.000 0.267 291 T C 0.553 175.243 174.700 -0.017 0.000 1.036 291 T CA 1.037 63.119 62.100 -0.030 0.000 1.148 291 T CB -0.153 68.696 68.868 -0.032 0.000 0.863 291 T HN 0.517 nan 8.240 nan 0.000 0.436 292 K N 1.239 121.632 120.400 -0.013 0.000 2.468 292 K HA 0.348 4.668 4.320 0.000 0.000 0.252 292 K C -2.313 174.293 176.600 0.009 0.000 0.932 292 K CA -2.209 54.078 56.287 0.000 0.000 0.794 292 K CB 2.654 35.158 32.500 0.005 0.000 1.241 292 K HN -0.108 nan 8.250 nan 0.000 0.428 293 P HA -0.147 nan 4.420 nan 0.000 0.217 293 P C -0.358 176.964 177.300 0.038 0.000 1.151 293 P CA 1.180 64.296 63.100 0.027 0.000 0.828 293 P CB 0.471 32.184 31.700 0.023 0.000 0.788 294 E N 0.198 120.417 120.200 0.032 0.000 2.191 294 E HA 0.447 4.797 4.350 0.000 0.000 0.263 294 E C -1.313 175.310 176.600 0.037 0.000 0.881 294 E CA -0.743 55.680 56.400 0.039 0.000 0.757 294 E CB 1.653 31.371 29.700 0.031 0.000 1.147 294 E HN -0.244 nan 8.360 nan 0.000 0.414 295 V N 2.166 122.109 119.914 0.049 0.000 3.074 295 V HA 0.464 4.584 4.120 0.000 0.000 0.314 295 V C 0.001 176.132 176.094 0.060 0.000 1.117 295 V CA -1.010 61.318 62.300 0.047 0.000 1.014 295 V CB 2.041 33.891 31.823 0.045 0.000 1.057 295 V HN 0.696 nan 8.190 nan 0.000 0.438 296 S N 0.534 116.267 115.700 0.055 0.000 2.652 296 S HA 0.300 4.770 4.470 0.000 0.000 0.270 296 S C -0.042 174.607 174.600 0.082 0.000 1.243 296 S CA -0.473 57.767 58.200 0.067 0.000 0.999 296 S CB 0.927 64.157 63.200 0.051 0.000 0.973 296 S HN 0.823 nan 8.310 nan 0.000 0.544 297 E N 0.090 120.355 120.200 0.108 0.000 2.413 297 E HA 0.287 4.637 4.350 0.000 0.000 0.263 297 E C 1.003 177.644 176.600 0.069 0.000 1.015 297 E CA 0.675 57.138 56.400 0.106 0.000 0.916 297 E CB 0.069 29.856 29.700 0.146 0.000 0.947 297 E HN 0.920 nan 8.360 nan 0.000 0.440 298 G N 3.210 112.042 108.800 0.054 0.000 2.153 298 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 298 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 298 G C 0.135 175.055 174.900 0.033 0.000 0.994 298 G CA 0.489 45.612 45.100 0.039 0.000 0.698 298 G HN 0.570 nan 8.290 nan 0.000 0.521 299 T N 1.167 115.743 114.554 0.036 0.000 2.907 299 T HA 0.491 4.841 4.350 0.000 0.000 0.284 299 T C 0.015 174.727 174.700 0.021 0.000 1.004 299 T CA -0.561 61.555 62.100 0.027 0.000 1.063 299 T CB 1.591 70.477 68.868 0.030 0.000 0.992 299 T HN 0.169 nan 8.240 nan 0.000 0.483 300 E N 2.641 122.848 120.200 0.012 0.000 1.944 300 E HA 0.216 4.566 4.350 0.000 0.000 0.272 300 E C -0.491 176.106 176.600 -0.006 0.000 1.195 300 E CA -0.070 56.332 56.400 0.004 0.000 0.926 300 E CB 0.284 29.985 29.700 0.001 0.000 1.051 300 E HN 0.265 nan 8.360 nan 0.000 0.404 301 V N 2.798 122.705 119.914 -0.011 0.000 2.481 301 V HA 0.296 4.416 4.120 0.000 0.000 0.286 301 V C 0.564 176.614 176.094 -0.073 0.000 1.042 301 V CA -0.499 61.779 62.300 -0.036 0.000 0.928 301 V CB 1.802 33.608 31.823 -0.029 0.000 0.986 301 V HN 0.503 nan 8.190 nan 0.000 0.462 302 T N 4.452 118.950 114.554 -0.093 0.000 2.812 302 T HA 0.599 4.949 4.350 0.000 0.000 0.282 302 T C -0.942 173.655 174.700 -0.172 0.000 0.990 302 T CA -0.359 61.672 62.100 -0.115 0.000 0.960 302 T CB 1.159 69.984 68.868 -0.070 0.000 0.948 302 T HN 0.372 nan 8.240 nan 0.000 0.438 303 V N 6.833 126.596 119.914 -0.252 0.000 2.370 303 V HA 0.520 4.640 4.120 0.000 0.000 0.283 303 V C 0.072 176.062 176.094 -0.173 0.000 1.023 303 V CA -0.711 61.401 62.300 -0.313 0.000 0.857 303 V CB 1.288 32.705 31.823 -0.676 0.000 0.985 303 V HN 0.807 nan 8.190 nan 0.000 0.443 304 K N 3.023 123.355 120.400 -0.113 0.000 2.267 304 K HA 0.753 5.073 4.320 0.000 0.000 0.246 304 K C -1.076 175.504 176.600 -0.033 0.000 0.954 304 K CA -0.576 55.676 56.287 -0.058 0.000 0.824 304 K CB 2.308 34.783 32.500 -0.042 0.000 1.167 304 K HN 0.652 nan 8.250 nan 0.000 0.431 305 c N 2.134 120.729 118.600 -0.008 0.000 2.522 305 c HA 0.326 4.896 4.570 0.000 0.000 0.344 305 c C -0.708 173.395 174.090 0.021 0.000 1.104 305 c CA -0.364 55.972 56.329 0.012 0.000 1.317 305 c CB 0.139 42.667 42.510 0.029 0.000 1.896 305 c HN 0.974 nan 8.230 nan 0.000 0.443 306 E N 3.586 123.798 120.200 0.020 0.000 2.222 306 E HA 0.823 5.173 4.350 0.000 0.000 0.272 306 E C -0.153 176.476 176.600 0.048 0.000 0.982 306 E CA -0.175 56.242 56.400 0.029 0.000 0.842 306 E CB 1.847 31.557 29.700 0.016 0.000 1.144 306 E HN 0.957 nan 8.360 nan 0.000 0.397 307 A N 2.386 125.251 122.820 0.074 0.000 2.733 307 A HA 0.326 4.646 4.320 0.000 0.000 0.299 307 A C -1.338 176.350 177.584 0.173 0.000 1.252 307 A CA -0.662 51.455 52.037 0.133 0.000 0.677 307 A CB 0.316 19.431 19.000 0.191 0.000 1.361 307 A HN 0.830 nan 8.150 nan 0.000 0.528 308 H N 0.692 119.882 119.070 0.200 0.000 2.964 308 H HA 0.250 4.806 4.556 0.000 0.000 0.328 308 H C -1.824 173.564 175.328 0.100 0.000 1.030 308 H CA -0.364 55.794 56.048 0.182 0.000 1.445 308 H CB 0.900 30.847 29.762 0.308 0.000 1.449 308 H HN 0.188 nan 8.280 nan 0.000 0.581 309 P HA -0.238 nan 4.420 nan 0.000 0.217 309 P C 0.985 178.249 177.300 -0.060 0.000 1.158 309 P CA 1.925 64.918 63.100 -0.179 0.000 0.887 309 P CB 0.212 31.756 31.700 -0.260 0.000 0.792 310 R N -1.067 119.435 120.500 0.003 0.000 2.236 310 R HA 0.219 4.559 4.340 0.000 0.000 0.208 310 R C 1.123 177.466 176.300 0.071 0.000 1.036 310 R CA 0.143 56.290 56.100 0.080 0.000 1.001 310 R CB -0.366 30.010 30.300 0.126 0.000 0.896 310 R HN 0.170 nan 8.270 nan 0.000 0.464 311 A N 1.829 124.728 122.820 0.132 0.000 2.346 311 A HA 0.244 4.564 4.320 0.000 0.000 0.252 311 A C -0.316 177.297 177.584 0.047 0.000 1.089 311 A CA 0.002 52.066 52.037 0.044 0.000 0.797 311 A CB 0.420 19.509 19.000 0.148 0.000 1.047 311 A HN 0.096 nan 8.150 nan 0.000 0.494 312 K N 0.310 120.725 120.400 0.024 0.000 2.426 312 K HA 0.528 4.848 4.320 0.000 0.000 0.254 312 K C -0.842 175.794 176.600 0.059 0.000 0.936 312 K CA -0.639 55.667 56.287 0.032 0.000 0.801 312 K CB 1.994 34.497 32.500 0.005 0.000 1.139 312 K HN 0.632 nan 8.250 nan 0.000 0.424 313 V N -0.914 119.040 119.914 0.065 0.000 2.881 313 V HA 0.732 4.852 4.120 0.000 0.000 0.316 313 V C -0.527 175.605 176.094 0.063 0.000 1.070 313 V CA -0.387 61.959 62.300 0.078 0.000 0.976 313 V CB 1.967 33.837 31.823 0.080 0.000 1.038 313 V HN 0.705 nan 8.190 nan 0.000 0.446 314 T N 4.079 118.674 114.554 0.069 0.000 2.991 314 T HA 0.534 4.884 4.350 0.000 0.000 0.303 314 T C -1.143 173.597 174.700 0.067 0.000 1.015 314 T CA -0.147 61.989 62.100 0.061 0.000 1.007 314 T CB 1.356 70.260 68.868 0.061 0.000 1.034 314 T HN 0.876 nan 8.240 nan 0.000 0.446 315 L N 4.477 125.739 121.223 0.065 0.000 2.277 315 L HA 0.514 4.854 4.340 0.000 0.000 0.284 315 L C -0.017 176.912 176.870 0.097 0.000 1.028 315 L CA 0.086 54.976 54.840 0.084 0.000 0.835 315 L CB -0.027 42.076 42.059 0.074 0.000 1.215 315 L HN 0.628 nan 8.230 nan 0.000 0.425 316 N N 4.334 123.093 118.700 0.098 0.000 2.725 316 N HA -0.205 4.535 4.740 0.000 0.000 0.251 316 N C 0.942 176.484 175.510 0.054 0.000 1.031 316 N CA 1.301 54.397 53.050 0.075 0.000 0.720 316 N CB -1.247 37.298 38.487 0.098 0.000 0.930 316 N HN 1.114 nan 8.380 nan 0.000 0.543 317 G N -2.682 106.147 108.800 0.048 0.000 2.160 317 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 317 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 317 G C -0.160 174.763 174.900 0.038 0.000 1.008 317 G CA 0.394 45.517 45.100 0.038 0.000 0.724 317 G HN 0.683 nan 8.290 nan 0.000 0.514 318 V N 1.571 121.513 119.914 0.046 0.000 2.482 318 V HA 0.547 4.667 4.120 0.000 0.000 0.295 318 V C -1.923 174.195 176.094 0.040 0.000 1.026 318 V CA -1.564 60.760 62.300 0.040 0.000 0.856 318 V CB 2.502 34.351 31.823 0.044 0.000 1.001 318 V HN 0.180 nan 8.190 nan 0.000 0.424 319 P HA 0.354 nan 4.420 nan 0.000 0.277 319 P C -0.450 176.867 177.300 0.028 0.000 1.240 319 P CA -0.236 62.880 63.100 0.027 0.000 0.798 319 P CB 1.286 33.000 31.700 0.022 0.000 0.979 320 A N 3.109 125.943 122.820 0.024 0.000 2.454 320 A HA 0.175 4.495 4.320 0.000 0.000 0.260 320 A C 0.012 177.609 177.584 0.021 0.000 1.106 320 A CA 0.184 52.235 52.037 0.023 0.000 0.780 320 A CB -0.807 18.204 19.000 0.018 0.000 1.044 320 A HN 0.655 nan 8.150 nan 0.000 0.498 321 Q N 0.815 120.630 119.800 0.024 0.000 2.867 321 Q HA -0.105 4.236 4.340 0.000 0.000 0.141 321 Q C -2.582 173.433 176.000 0.024 0.000 1.519 321 Q CA 0.268 56.085 55.803 0.023 0.000 0.471 321 Q CB -1.218 27.530 28.738 0.017 0.000 0.652 321 Q HN 0.727 nan 8.270 nan 0.000 0.319 322 P HA 0.245 nan 4.420 nan 0.000 0.271 322 P C -0.572 176.739 177.300 0.018 0.000 1.216 322 P CA 0.224 63.341 63.100 0.029 0.000 0.771 322 P CB 0.649 32.370 31.700 0.034 0.000 0.864 323 L N 2.585 123.819 121.223 0.019 0.000 2.528 323 L HA 0.614 4.955 4.340 0.000 0.000 0.267 323 L C 0.424 177.303 176.870 0.015 0.000 0.961 323 L CA -0.447 54.401 54.840 0.013 0.000 0.866 323 L CB 1.781 43.846 42.059 0.011 0.000 1.248 323 L HN 0.748 nan 8.230 nan 0.000 0.404 324 G N 3.658 112.466 108.800 0.012 0.000 2.755 324 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 324 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 324 G C -2.423 172.491 174.900 0.024 0.000 1.427 324 G CA -0.420 44.688 45.100 0.014 0.000 0.873 324 G HN 0.490 nan 8.290 nan 0.000 0.580 325 P HA 0.099 nan 4.420 nan 0.000 0.249 325 P C 0.520 177.847 177.300 0.045 0.000 1.229 325 P CA 0.821 63.947 63.100 0.044 0.000 0.788 325 P CB 0.108 31.826 31.700 0.031 0.000 1.072 326 R N -0.979 119.539 120.500 0.030 0.000 2.643 326 R HA 0.813 5.153 4.340 0.000 0.000 0.269 326 R C -1.757 174.555 176.300 0.019 0.000 1.037 326 R CA -1.015 55.100 56.100 0.026 0.000 0.894 326 R CB 1.464 31.773 30.300 0.016 0.000 1.238 326 R HN -0.182 nan 8.270 nan 0.000 0.459 327 A N 1.953 124.784 122.820 0.018 0.000 2.498 327 A HA 0.559 4.879 4.320 0.000 0.000 0.298 327 A C -1.123 176.462 177.584 0.002 0.000 1.075 327 A CA -0.789 51.256 52.037 0.014 0.000 0.714 327 A CB 2.362 21.378 19.000 0.025 0.000 1.299 327 A HN 0.737 nan 8.150 nan 0.000 0.407 328 Q N -0.665 119.133 119.800 -0.004 0.000 2.378 328 Q HA 0.760 5.100 4.340 0.000 0.000 0.276 328 Q C -1.915 174.073 176.000 -0.020 0.000 1.083 328 Q CA -0.947 54.844 55.803 -0.021 0.000 0.856 328 Q CB 2.467 31.193 28.738 -0.020 0.000 1.383 328 Q HN 0.647 nan 8.270 nan 0.000 0.458 329 L N 1.561 122.756 121.223 -0.046 0.000 2.737 329 L HA 0.364 4.704 4.340 0.000 0.000 0.261 329 L C -2.041 174.793 176.870 -0.061 0.000 0.949 329 L CA 0.041 54.859 54.840 -0.036 0.000 0.952 329 L CB 1.334 43.381 42.059 -0.021 0.000 1.337 329 L HN 0.525 nan 8.230 nan 0.000 0.430 330 L N 5.323 126.530 121.223 -0.027 0.000 2.334 330 L HA 0.642 4.982 4.340 0.000 0.000 0.277 330 L C -0.639 176.230 176.870 -0.002 0.000 1.075 330 L CA -0.542 54.283 54.840 -0.025 0.000 0.804 330 L CB 1.371 43.423 42.059 -0.012 0.000 1.174 330 L HN 0.539 nan 8.230 nan 0.000 0.438 331 L N 2.457 123.680 121.223 -0.001 0.000 2.513 331 L HA 0.338 4.678 4.340 0.000 0.000 0.261 331 L C -0.698 176.189 176.870 0.028 0.000 0.945 331 L CA -0.838 54.021 54.840 0.033 0.000 0.848 331 L CB 2.676 44.783 42.059 0.079 0.000 1.334 331 L HN 0.422 nan 8.230 nan 0.000 0.407 332 K N 2.816 123.235 120.400 0.031 0.000 2.338 332 K HA 0.481 4.801 4.320 0.000 0.000 0.290 332 K C -0.049 176.574 176.600 0.038 0.000 1.069 332 K CA -0.036 56.268 56.287 0.028 0.000 0.941 332 K CB 1.047 33.560 32.500 0.022 0.000 1.023 332 K HN 0.552 nan 8.250 nan 0.000 0.477 333 A N 4.049 126.895 122.820 0.042 0.000 2.520 333 A HA 0.329 4.649 4.320 0.000 0.000 0.245 333 A C 0.108 177.715 177.584 0.037 0.000 1.072 333 A CA 0.328 52.397 52.037 0.053 0.000 0.761 333 A CB -0.282 18.755 19.000 0.061 0.000 1.004 333 A HN 0.861 nan 8.150 nan 0.000 0.499 334 T N -0.006 114.559 114.554 0.019 0.000 2.883 334 T HA 0.639 4.990 4.350 0.000 0.000 0.296 334 T C -2.471 172.164 174.700 -0.108 0.000 1.117 334 T CA -1.639 60.442 62.100 -0.032 0.000 1.006 334 T CB 1.632 70.475 68.868 -0.041 0.000 1.191 334 T HN 0.168 nan 8.240 nan 0.000 0.508 335 P HA -0.048 nan 4.420 nan 0.000 0.217 335 P C 1.018 178.073 177.300 -0.407 0.000 1.148 335 P CA 1.032 63.694 63.100 -0.730 0.000 0.828 335 P CB 0.046 31.035 31.700 -1.185 0.000 0.783 336 E N -0.784 119.272 120.200 -0.240 0.000 2.338 336 E HA -0.120 4.230 4.350 0.000 0.000 0.197 336 E C 1.247 177.793 176.600 -0.091 0.000 1.007 336 E CA 0.833 57.143 56.400 -0.150 0.000 0.849 336 E CB -0.763 28.869 29.700 -0.112 0.000 0.774 336 E HN 0.324 nan 8.360 nan 0.000 0.506 337 D N 0.013 120.379 120.400 -0.056 0.000 2.355 337 D HA -0.055 4.585 4.640 0.000 0.000 0.218 337 D C 0.162 176.478 176.300 0.027 0.000 1.004 337 D CA 0.177 54.175 54.000 -0.002 0.000 0.880 337 D CB -0.300 40.538 40.800 0.063 0.000 0.911 337 D HN 0.054 nan 8.370 nan 0.000 0.528 338 N N 0.511 119.231 118.700 0.033 0.000 2.438 338 N HA 0.183 4.923 4.740 0.000 0.000 0.267 338 N C 1.129 176.663 175.510 0.040 0.000 1.222 338 N CA 1.006 54.108 53.050 0.087 0.000 0.930 338 N CB 0.438 39.044 38.487 0.197 0.000 1.083 338 N HN 0.151 nan 8.380 nan 0.000 0.476 339 G N 2.760 111.582 108.800 0.037 0.000 2.159 339 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 339 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 339 G C 0.264 175.138 174.900 -0.043 0.000 0.977 339 G CA 0.289 45.393 45.100 0.006 0.000 0.652 339 G HN 0.798 nan 8.290 nan 0.000 0.531 340 R N 1.215 121.671 120.500 -0.073 0.000 2.370 340 R HA 0.453 4.793 4.340 0.000 0.000 0.309 340 R C 1.003 177.115 176.300 -0.313 0.000 1.059 340 R CA 0.448 56.416 56.100 -0.220 0.000 0.981 340 R CB 0.268 30.393 30.300 -0.292 0.000 0.972 340 R HN 0.476 nan 8.270 nan 0.000 0.437 341 S N 4.085 119.604 115.700 -0.301 0.000 2.565 341 S HA 0.290 4.760 4.470 0.000 0.000 0.274 341 S C -0.531 173.819 174.600 -0.417 0.000 1.309 341 S CA -0.594 57.474 58.200 -0.221 0.000 1.043 341 S CB 0.724 63.856 63.200 -0.112 0.000 0.939 341 S HN 0.477 nan 8.310 nan 0.000 0.504 342 F N 1.676 121.630 119.950 0.005 0.000 2.359 342 F HA 0.385 4.912 4.527 0.000 0.000 0.369 342 F C 0.507 176.312 175.800 0.008 0.000 1.084 342 F CA -0.509 57.495 58.000 0.007 0.000 1.096 342 F CB 1.175 40.179 39.000 0.007 0.000 1.335 342 F HN 0.557 nan 8.300 nan 0.000 0.457 343 S N 1.725 117.501 115.700 0.126 0.000 2.562 343 S HA 0.424 4.894 4.470 0.000 0.000 0.275 343 S C -0.580 174.079 174.600 0.099 0.000 1.281 343 S CA -0.600 57.652 58.200 0.087 0.000 1.045 343 S CB 1.454 64.680 63.200 0.043 0.000 0.962 343 S HN 0.698 nan 8.310 nan 0.000 0.503 344 c N 3.332 121.980 118.600 0.080 0.000 2.364 344 c HA 0.667 5.237 4.570 0.000 0.000 0.324 344 c C -0.147 173.988 174.090 0.074 0.000 1.234 344 c CA -0.468 55.907 56.329 0.076 0.000 1.417 344 c CB -0.058 42.492 42.510 0.068 0.000 2.101 344 c HN 0.821 nan 8.230 nan 0.000 0.466 345 S N 3.772 119.523 115.700 0.085 0.000 2.437 345 S HA 0.823 5.293 4.470 0.000 0.000 0.305 345 S C -0.123 174.556 174.600 0.132 0.000 1.109 345 S CA -0.372 57.892 58.200 0.108 0.000 1.099 345 S CB 1.452 64.716 63.200 0.106 0.000 1.004 345 S HN 1.113 nan 8.310 nan 0.000 0.475 346 A N 2.723 125.650 122.820 0.179 0.000 2.380 346 A HA 0.862 5.182 4.320 0.000 0.000 0.315 346 A C -0.370 177.356 177.584 0.238 0.000 1.101 346 A CA -0.705 51.469 52.037 0.229 0.000 0.771 346 A CB 1.313 20.508 19.000 0.325 0.000 1.287 346 A HN 0.599 nan 8.150 nan 0.000 0.436 347 T N 1.687 116.288 114.554 0.078 0.000 2.879 347 T HA 0.523 4.873 4.350 0.000 0.000 0.290 347 T C -1.352 173.155 174.700 -0.322 0.000 0.993 347 T CA -0.212 61.786 62.100 -0.170 0.000 0.975 347 T CB 1.064 69.809 68.868 -0.204 0.000 0.981 347 T HN 0.605 nan 8.240 nan 0.000 0.439 348 L N 3.183 124.030 121.223 -0.627 0.000 2.356 348 L HA 0.670 5.010 4.340 0.000 0.000 0.277 348 L C -0.302 176.247 176.870 -0.534 0.000 0.996 348 L CA -0.822 53.595 54.840 -0.705 0.000 0.822 348 L CB 1.679 42.919 42.059 -1.365 0.000 1.256 348 L HN 0.579 nan 8.230 nan 0.000 0.413 349 E N 3.536 123.523 120.200 -0.355 0.000 2.180 349 E HA 0.492 4.842 4.350 0.000 0.000 0.283 349 E C -1.578 174.852 176.600 -0.283 0.000 1.061 349 E CA -0.088 56.148 56.400 -0.274 0.000 0.861 349 E CB 0.688 30.284 29.700 -0.172 0.000 1.056 349 E HN 0.431 nan 8.360 nan 0.000 0.407 350 V N 4.074 123.798 119.914 -0.316 0.000 2.447 350 V HA 0.552 4.672 4.120 0.000 0.000 0.292 350 V C 0.151 176.130 176.094 -0.191 0.000 1.021 350 V CA -0.390 61.731 62.300 -0.298 0.000 0.850 350 V CB 1.085 32.581 31.823 -0.546 0.000 1.005 350 V HN 0.897 nan 8.190 nan 0.000 0.426 351 A N 3.745 126.496 122.820 -0.114 0.000 2.745 351 A HA 0.088 4.408 4.320 0.000 0.000 0.296 351 A C 1.518 179.061 177.584 -0.068 0.000 1.500 351 A CA 1.302 53.298 52.037 -0.068 0.000 0.766 351 A CB -1.492 17.482 19.000 -0.043 0.000 1.030 351 A HN 2.735 nan 8.150 nan 0.000 0.489 352 G N -1.864 106.889 108.800 -0.079 0.000 2.225 352 G HA2 0.072 4.033 3.960 0.000 0.000 0.264 352 G HA3 0.072 4.033 3.960 0.000 0.000 0.264 352 G C -0.220 174.636 174.900 -0.073 0.000 1.060 352 G CA 1.266 46.326 45.100 -0.066 0.000 0.833 352 G HN 2.575 nan 8.290 nan 0.000 0.498 353 Q N -1.344 118.392 119.800 -0.108 0.000 2.386 353 Q HA 0.691 5.031 4.340 0.000 0.000 0.274 353 Q C -0.744 175.153 176.000 -0.172 0.000 1.011 353 Q CA -1.329 54.410 55.803 -0.107 0.000 0.867 353 Q CB 1.368 30.059 28.738 -0.079 0.000 1.409 353 Q HN 0.227 nan 8.270 nan 0.000 0.395 354 L N 2.826 123.957 121.223 -0.154 0.000 2.278 354 L HA 0.377 4.717 4.340 0.000 0.000 0.287 354 L C -0.441 176.229 176.870 -0.333 0.000 1.072 354 L CA -0.748 53.928 54.840 -0.274 0.000 0.819 354 L CB 0.376 42.292 42.059 -0.238 0.000 1.176 354 L HN 0.548 nan 8.230 nan 0.000 0.435 355 I N 3.033 123.349 120.570 -0.423 0.000 2.385 355 I HA 0.306 4.476 4.170 0.000 0.000 0.294 355 I C 0.306 176.240 176.117 -0.305 0.000 0.988 355 I CA -0.343 60.787 61.300 -0.283 0.000 1.265 355 I CB 0.974 38.775 38.000 -0.332 0.000 1.388 355 I HN 0.496 nan 8.210 nan 0.000 0.480 356 H N 5.303 124.432 119.070 0.099 0.000 2.495 356 H HA 0.572 5.128 4.556 0.000 0.000 0.348 356 H C -0.555 174.917 175.328 0.240 0.000 1.113 356 H CA -0.718 55.425 56.048 0.158 0.000 1.195 356 H CB 2.711 32.523 29.762 0.083 0.000 1.521 356 H HN 0.433 nan 8.280 nan 0.000 0.509 357 K N 2.080 122.699 120.400 0.365 0.000 2.512 357 K HA 0.257 4.577 4.320 0.000 0.000 0.263 357 K C -0.836 175.835 176.600 0.119 0.000 0.966 357 K CA -0.980 55.411 56.287 0.174 0.000 0.851 357 K CB 2.518 34.992 32.500 -0.044 0.000 1.395 357 K HN 0.727 nan 8.250 nan 0.000 0.440 358 N N 0.936 119.669 118.700 0.055 0.000 2.610 358 N HA 0.343 5.083 4.740 0.000 0.000 0.264 358 N C -1.629 173.891 175.510 0.017 0.000 1.348 358 N CA -0.835 52.243 53.050 0.046 0.000 0.819 358 N CB 1.779 40.302 38.487 0.060 0.000 1.521 358 N HN 0.402 nan 8.380 nan 0.000 0.497 359 Q N -0.846 118.968 119.800 0.024 0.000 2.421 359 Q HA 0.754 5.094 4.340 0.000 0.000 0.280 359 Q C -1.706 174.317 176.000 0.038 0.000 1.085 359 Q CA -0.310 55.504 55.803 0.019 0.000 0.807 359 Q CB 2.157 30.900 28.738 0.008 0.000 1.405 359 Q HN 0.742 nan 8.270 nan 0.000 0.419 360 T N 2.747 117.322 114.554 0.036 0.000 2.921 360 T HA 0.693 5.043 4.350 0.000 0.000 0.297 360 T C -1.118 173.616 174.700 0.056 0.000 1.013 360 T CA -0.728 61.402 62.100 0.050 0.000 0.990 360 T CB 1.127 70.012 68.868 0.029 0.000 1.023 360 T HN 0.485 nan 8.240 nan 0.000 0.447 361 R N 1.584 122.140 120.500 0.093 0.000 2.574 361 R HA 0.373 4.713 4.340 0.000 0.000 0.288 361 R C -0.789 175.597 176.300 0.143 0.000 1.004 361 R CA -0.793 55.366 56.100 0.098 0.000 0.895 361 R CB 2.400 32.755 30.300 0.092 0.000 1.191 361 R HN 0.615 nan 8.270 nan 0.000 0.444 362 E N 2.122 122.381 120.200 0.098 0.000 2.301 362 E HA 0.162 4.512 4.350 0.000 0.000 0.275 362 E C -0.741 175.947 176.600 0.146 0.000 1.030 362 E CA -0.756 55.702 56.400 0.096 0.000 0.852 362 E CB 1.502 31.227 29.700 0.042 0.000 1.060 362 E HN 0.099 nan 8.360 nan 0.000 0.401 363 L N 2.888 124.228 121.223 0.195 0.000 2.312 363 L HA 0.268 4.608 4.340 0.000 0.000 0.281 363 L C -0.464 176.478 176.870 0.120 0.000 1.070 363 L CA -0.038 54.919 54.840 0.194 0.000 0.805 363 L CB 0.797 43.054 42.059 0.330 0.000 1.174 363 L HN 0.390 nan 8.230 nan 0.000 0.434 364 R N 4.064 124.622 120.500 0.097 0.000 2.294 364 R HA 0.649 4.989 4.340 0.000 0.000 0.319 364 R C -1.435 174.923 176.300 0.096 0.000 0.984 364 R CA -0.782 55.368 56.100 0.083 0.000 0.861 364 R CB 1.711 32.046 30.300 0.059 0.000 1.104 364 R HN 0.468 nan 8.270 nan 0.000 0.451 365 V N 5.665 125.654 119.914 0.124 0.000 2.409 365 V HA 0.294 4.414 4.120 0.000 0.000 0.290 365 V C -0.046 176.175 176.094 0.211 0.000 1.017 365 V CA -0.768 61.627 62.300 0.157 0.000 0.841 365 V CB 1.649 33.572 31.823 0.166 0.000 1.003 365 V HN 0.598 nan 8.190 nan 0.000 0.426 366 L N 6.236 127.537 121.223 0.130 0.000 2.349 366 L HA 0.538 4.878 4.340 0.000 0.000 0.275 366 L C -0.601 176.360 176.870 0.153 0.000 1.115 366 L CA -0.377 54.496 54.840 0.055 0.000 0.820 366 L CB 0.443 42.508 42.059 0.009 0.000 1.135 366 L HN 0.765 nan 8.230 nan 0.000 0.445 367 Y N 0.452 120.778 120.300 0.043 0.000 2.457 367 Y HA 0.737 5.287 4.550 -0.000 0.000 0.343 367 Y C 0.311 176.246 175.900 0.059 0.000 0.994 367 Y CA -1.338 56.793 58.100 0.051 0.000 1.031 367 Y CB 0.636 39.131 38.460 0.059 0.000 1.246 367 Y HN 0.589 nan 8.280 nan 0.000 0.449 368 G N 2.291 111.183 108.800 0.153 0.000 2.732 368 G HA2 0.370 4.330 3.960 0.000 0.000 0.244 368 G HA3 0.370 4.330 3.960 0.000 0.000 0.244 368 G C -2.746 172.214 174.900 0.101 0.000 1.226 368 G CA -1.237 43.912 45.100 0.081 0.000 0.860 368 G HN 0.528 nan 8.290 nan 0.000 0.583 369 P HA 0.236 nan 4.420 nan 0.000 0.269 369 P C -0.302 177.054 177.300 0.093 0.000 1.215 369 P CA 0.085 63.228 63.100 0.071 0.000 0.780 369 P CB 0.655 32.377 31.700 0.036 0.000 0.898 370 R N 1.795 122.352 120.500 0.095 0.000 2.564 370 R HA 0.442 4.782 4.340 0.000 0.000 0.284 370 R C -0.897 175.310 176.300 -0.155 0.000 1.031 370 R CA -0.802 55.302 56.100 0.006 0.000 0.904 370 R CB 1.495 31.845 30.300 0.083 0.000 1.199 370 R HN 0.432 nan 8.270 nan 0.000 0.443 371 L N 3.101 124.213 121.223 -0.185 0.000 2.417 371 L HA 0.224 4.564 4.340 0.000 0.000 0.258 371 L C 0.065 176.726 176.870 -0.347 0.000 1.088 371 L CA -0.410 54.278 54.840 -0.253 0.000 0.975 371 L CB 0.601 42.582 42.059 -0.131 0.000 1.341 371 L HN 0.452 nan 8.230 nan 0.000 0.431 372 D N 1.770 121.778 120.400 -0.653 0.000 2.382 372 D HA -0.072 4.568 4.640 0.000 0.000 0.245 372 D C 0.976 177.039 176.300 -0.395 0.000 1.120 372 D CA 0.188 53.803 54.000 -0.641 0.000 0.890 372 D CB 1.533 41.544 40.800 -1.315 0.000 1.201 372 D HN 0.530 nan 8.370 nan 0.000 0.433 373 E N 2.792 122.849 120.200 -0.238 0.000 2.118 373 E HA -0.231 4.120 4.350 0.000 0.000 0.195 373 E C 1.633 178.160 176.600 -0.121 0.000 0.992 373 E CA 0.981 57.284 56.400 -0.161 0.000 0.804 373 E CB 0.268 29.895 29.700 -0.122 0.000 0.741 373 E HN 0.365 nan 8.360 nan 0.000 0.458 374 R N 0.352 120.806 120.500 -0.077 0.000 2.120 374 R HA -0.096 4.244 4.340 0.000 0.000 0.234 374 R C 1.105 177.440 176.300 0.059 0.000 1.123 374 R CA 1.587 57.699 56.100 0.019 0.000 0.975 374 R CB 0.088 30.455 30.300 0.113 0.000 0.866 374 R HN 0.139 nan 8.270 nan 0.000 0.446 375 D N -2.131 118.284 120.400 0.025 0.000 2.398 375 D HA 0.117 4.757 4.640 0.000 0.000 0.210 375 D C -0.676 175.639 176.300 0.024 0.000 1.094 375 D CA 0.249 54.302 54.000 0.088 0.000 0.839 375 D CB 0.710 41.650 40.800 0.234 0.000 0.963 375 D HN 0.077 nan 8.370 nan 0.000 0.506 376 c N 2.503 121.073 118.600 -0.050 0.000 3.355 376 c HA 0.290 4.860 4.570 0.000 0.000 0.287 376 c C -2.654 171.378 174.090 -0.096 0.000 1.036 376 c CA -1.442 54.871 56.329 -0.026 0.000 1.246 376 c CB -0.207 42.266 42.510 -0.061 0.000 1.754 376 c HN -0.024 nan 8.230 nan 0.000 0.592 377 P HA 0.261 nan 4.420 nan 0.000 0.274 377 P C 0.614 177.686 177.300 -0.380 0.000 1.231 377 P CA 0.456 63.356 63.100 -0.333 0.000 0.790 377 P CB 1.029 32.395 31.700 -0.558 0.000 0.951 378 G N 0.694 109.298 108.800 -0.326 0.000 3.189 378 G HA2 0.046 4.006 3.960 0.000 0.000 0.225 378 G HA3 0.046 4.006 3.960 0.000 0.000 0.225 378 G C 0.250 174.978 174.900 -0.287 0.000 1.159 378 G CA 0.112 45.071 45.100 -0.236 0.000 0.763 378 G HN 0.553 nan 8.290 nan 0.000 0.549 379 N N -0.429 117.967 118.700 -0.507 0.000 2.542 379 N HA 0.389 5.129 4.740 0.000 0.000 0.288 379 N C -1.794 173.327 175.510 -0.648 0.000 1.115 379 N CA -0.730 52.063 53.050 -0.429 0.000 0.924 379 N CB 1.283 39.606 38.487 -0.272 0.000 1.526 379 N HN 0.128 nan 8.380 nan 0.000 0.515 380 W N 1.441 122.541 121.300 -0.332 0.000 2.689 380 W HA 0.597 5.257 4.660 0.000 0.000 0.340 380 W C -0.346 175.815 176.519 -0.597 0.000 1.060 380 W CA -0.691 56.286 57.345 -0.614 0.000 1.218 380 W CB 2.359 31.107 29.460 -1.187 0.000 1.410 380 W HN 0.170 nan 8.180 nan 0.000 0.528 381 T N 2.307 116.665 114.554 -0.325 0.000 2.985 381 T HA 0.244 4.594 4.350 0.000 0.000 0.315 381 T C -1.358 173.290 174.700 -0.086 0.000 1.001 381 T CA -0.599 61.388 62.100 -0.188 0.000 1.016 381 T CB 0.407 69.242 68.868 -0.055 0.000 0.993 381 T HN 0.168 nan 8.240 nan 0.000 0.454 382 W N 3.394 124.760 121.300 0.111 0.000 2.689 382 W HA 0.459 5.119 4.660 0.000 0.000 0.340 382 W C -2.761 173.786 176.519 0.047 0.000 1.060 382 W CA -3.011 54.374 57.345 0.066 0.000 1.218 382 W CB 0.820 30.299 29.460 0.032 0.000 1.410 382 W HN 0.318 nan 8.180 nan 0.000 0.528 383 P HA 0.064 nan 4.420 nan 0.000 0.275 383 P C -0.125 177.257 177.300 0.136 0.000 1.228 383 P CA -0.120 63.074 63.100 0.156 0.000 0.786 383 P CB 0.943 32.708 31.700 0.108 0.000 0.927 384 E N 2.360 122.620 120.200 0.101 0.000 2.415 384 E HA -0.039 4.311 4.350 0.000 0.000 0.262 384 E C 0.152 176.781 176.600 0.048 0.000 1.038 384 E CA -0.024 56.424 56.400 0.079 0.000 0.921 384 E CB -0.132 29.606 29.700 0.063 0.000 0.950 384 E HN 0.372 nan 8.360 nan 0.000 0.438 385 N N 1.134 119.854 118.700 0.032 0.000 2.741 385 N HA -0.191 4.549 4.740 0.000 0.000 0.250 385 N C -1.007 174.495 175.510 -0.013 0.000 1.115 385 N CA 1.305 54.360 53.050 0.008 0.000 0.724 385 N CB -1.768 36.725 38.487 0.011 0.000 1.090 385 N HN 0.470 nan 8.380 nan 0.000 0.558 386 S N -1.101 114.583 115.700 -0.027 0.000 2.638 386 S HA 0.516 4.986 4.470 0.000 0.000 0.298 386 S C -0.075 174.440 174.600 -0.142 0.000 1.111 386 S CA -0.820 57.342 58.200 -0.064 0.000 1.027 386 S CB 2.692 65.868 63.200 -0.041 0.000 1.064 386 S HN 0.035 nan 8.310 nan 0.000 0.525 387 Q N 2.140 121.847 119.800 -0.155 0.000 2.294 387 Q HA 0.443 4.783 4.340 0.000 0.000 0.257 387 Q C -0.523 175.281 176.000 -0.327 0.000 0.955 387 Q CA -0.067 55.611 55.803 -0.209 0.000 0.936 387 Q CB 1.160 29.811 28.738 -0.145 0.000 1.188 387 Q HN 0.655 nan 8.270 nan 0.000 0.420 388 Q N 1.089 120.591 119.800 -0.498 0.000 2.421 388 Q HA 0.516 4.856 4.340 0.000 0.000 0.280 388 Q C -0.912 174.695 176.000 -0.656 0.000 1.085 388 Q CA -0.560 54.785 55.803 -0.762 0.000 0.807 388 Q CB 2.219 29.966 28.738 -1.651 0.000 1.405 388 Q HN 0.363 nan 8.270 nan 0.000 0.419 389 T N 3.126 117.348 114.554 -0.554 0.000 2.833 389 T HA 0.447 4.797 4.350 0.000 0.000 0.297 389 T C -2.448 171.998 174.700 -0.424 0.000 1.015 389 T CA -1.200 60.665 62.100 -0.391 0.000 0.963 389 T CB 1.179 69.918 68.868 -0.216 0.000 0.955 389 T HN 0.268 nan 8.240 nan 0.000 0.449 390 P HA 0.350 nan 4.420 nan 0.000 0.276 390 P C -0.850 176.372 177.300 -0.131 0.000 1.230 390 P CA -0.511 62.363 63.100 -0.376 0.000 0.776 390 P CB 0.701 32.280 31.700 -0.203 0.000 0.888 391 M N 2.585 122.228 119.600 0.072 0.000 2.321 391 M HA 0.354 4.834 4.480 0.000 0.000 0.315 391 M C -0.716 175.762 176.300 0.296 0.000 1.052 391 M CA -0.492 54.933 55.300 0.209 0.000 0.936 391 M CB 1.660 34.422 32.600 0.270 0.000 1.639 391 M HN 0.483 nan 8.290 nan 0.000 0.433 392 c N 4.059 122.761 118.600 0.169 0.000 3.008 392 c HA 0.431 5.001 4.570 0.000 0.000 0.405 392 c C -1.441 172.700 174.090 0.085 0.000 1.046 392 c CA -0.309 56.096 56.329 0.126 0.000 1.249 392 c CB 1.351 43.930 42.510 0.115 0.000 1.656 392 c HN 0.965 nan 8.230 nan 0.000 0.517 393 Q N 3.296 123.145 119.800 0.082 0.000 2.337 393 Q HA 0.723 5.063 4.340 0.000 0.000 0.266 393 Q C -0.275 175.756 176.000 0.052 0.000 1.023 393 Q CA -0.312 55.555 55.803 0.108 0.000 0.829 393 Q CB 2.321 31.175 28.738 0.194 0.000 1.306 393 Q HN 0.916 nan 8.270 nan 0.000 0.449 394 A N 2.248 125.117 122.820 0.081 0.000 2.303 394 A HA 0.652 4.972 4.320 0.000 0.000 0.317 394 A C -1.369 176.383 177.584 0.280 0.000 1.149 394 A CA -0.457 51.605 52.037 0.042 0.000 0.822 394 A CB 0.585 19.609 19.000 0.039 0.000 1.131 394 A HN 0.583 nan 8.150 nan 0.000 0.493 395 W N 0.333 121.673 121.300 0.067 0.000 2.578 395 W HA 0.707 5.367 4.660 0.000 0.000 0.346 395 W C 0.402 176.972 176.519 0.085 0.000 1.075 395 W CA -0.495 56.912 57.345 0.103 0.000 1.233 395 W CB 1.441 30.995 29.460 0.157 0.000 1.358 395 W HN 1.279 nan 8.180 nan 0.000 0.574 396 G N 1.647 110.592 108.800 0.241 0.000 2.376 396 G HA2 0.184 4.144 3.960 0.000 0.000 0.302 396 G HA3 0.184 4.144 3.960 0.000 0.000 0.302 396 G C -2.111 172.500 174.900 -0.482 0.000 1.586 396 G CA -1.088 43.895 45.100 -0.194 0.000 0.907 396 G HN 0.357 nan 8.290 nan 0.000 0.655 397 N N 1.350 119.472 118.700 -0.963 0.000 2.479 397 N HA 0.705 5.445 4.740 0.000 0.000 0.261 397 N C -2.517 172.802 175.510 -0.319 0.000 0.979 397 N CA -1.712 51.013 53.050 -0.541 0.000 0.930 397 N CB 2.566 40.731 38.487 -0.537 0.000 1.172 397 N HN 0.274 nan 8.380 nan 0.000 0.499 398 P HA 0.179 nan 4.420 nan 0.000 0.274 398 P C -0.101 177.139 177.300 -0.100 0.000 1.256 398 P CA -0.442 62.590 63.100 -0.113 0.000 0.795 398 P CB 0.784 32.447 31.700 -0.061 0.000 1.038 399 L N 2.107 123.298 121.223 -0.054 0.000 2.660 399 L HA 0.041 4.381 4.340 0.000 0.000 0.272 399 L C -1.757 175.111 176.870 -0.003 0.000 1.194 399 L CA -1.085 53.747 54.840 -0.014 0.000 0.945 399 L CB -0.810 41.252 42.059 0.006 0.000 1.212 399 L HN 0.273 nan 8.230 nan 0.000 0.490 400 P HA 0.152 nan 4.420 nan 0.000 0.274 400 P C -0.682 176.632 177.300 0.024 0.000 1.231 400 P CA -0.517 62.593 63.100 0.017 0.000 0.790 400 P CB 0.753 32.471 31.700 0.031 0.000 0.951 401 E N 1.063 121.274 120.200 0.017 0.000 2.266 401 E HA 0.480 4.830 4.350 0.000 0.000 0.277 401 E C -1.326 175.287 176.600 0.022 0.000 1.018 401 E CA -0.483 55.928 56.400 0.019 0.000 0.840 401 E CB 0.380 30.087 29.700 0.013 0.000 1.082 401 E HN 0.189 nan 8.360 nan 0.000 0.395 402 L N 3.710 124.948 121.223 0.024 0.000 2.354 402 L HA 0.637 4.977 4.340 0.000 0.000 0.269 402 L C -1.417 175.469 176.870 0.026 0.000 1.005 402 L CA -0.454 54.402 54.840 0.027 0.000 0.819 402 L CB 1.456 43.533 42.059 0.031 0.000 1.311 402 L HN 0.566 nan 8.230 nan 0.000 0.423 403 K N 3.560 123.980 120.400 0.032 0.000 2.575 403 K HA 0.505 4.825 4.320 0.000 0.000 0.255 403 K C -2.136 174.499 176.600 0.060 0.000 0.953 403 K CA -0.428 55.882 56.287 0.039 0.000 0.840 403 K CB 1.234 33.755 32.500 0.036 0.000 1.303 403 K HN 0.687 nan 8.250 nan 0.000 0.438 404 c N 5.401 124.045 118.600 0.072 0.000 2.322 404 c HA 0.622 5.192 4.570 0.000 0.000 0.324 404 c C -0.724 173.502 174.090 0.227 0.000 1.249 404 c CA -0.779 55.624 56.329 0.125 0.000 1.453 404 c CB -0.377 42.172 42.510 0.065 0.000 2.145 404 c HN 0.646 nan 8.230 nan 0.000 0.466 405 L N 3.926 125.316 121.223 0.278 0.000 2.401 405 L HA 0.680 5.020 4.340 0.000 0.000 0.266 405 L C -0.277 176.746 176.870 0.256 0.000 0.991 405 L CA -0.534 54.488 54.840 0.305 0.000 0.818 405 L CB 1.983 44.143 42.059 0.168 0.000 1.321 405 L HN 0.717 nan 8.230 nan 0.000 0.413 406 K N -0.253 120.244 120.400 0.162 0.000 2.352 406 K HA 0.490 4.810 4.320 0.000 0.000 0.240 406 K C -0.736 175.845 176.600 -0.032 0.000 1.017 406 K CA -0.767 55.452 56.287 -0.113 0.000 0.851 406 K CB 1.515 33.639 32.500 -0.626 0.000 1.261 406 K HN 0.423 nan 8.250 nan 0.000 0.451 407 D N 0.966 121.313 120.400 -0.089 0.000 2.692 407 D HA -0.239 4.401 4.640 0.000 0.000 0.233 407 D C 0.849 177.161 176.300 0.021 0.000 1.172 407 D CA 2.043 56.012 54.000 -0.052 0.000 0.636 407 D CB -1.270 39.468 40.800 -0.103 0.000 1.028 407 D HN 1.037 nan 8.370 nan 0.000 0.419 408 G N -0.244 108.574 108.800 0.031 0.000 4.951 408 G HA2 -0.330 3.630 3.960 0.000 0.000 0.295 408 G HA3 -0.330 3.630 3.960 0.000 0.000 0.295 408 G C 0.546 175.494 174.900 0.080 0.000 1.540 408 G CA 1.040 46.170 45.100 0.049 0.000 1.044 408 G HN 1.087 nan 8.290 nan 0.000 0.731 409 T N -2.522 112.097 114.554 0.108 0.000 3.624 409 T HA 0.595 4.945 4.350 0.000 0.000 0.244 409 T C -0.533 174.260 174.700 0.156 0.000 1.063 409 T CA 0.113 62.279 62.100 0.109 0.000 1.252 409 T CB 0.009 68.916 68.868 0.066 0.000 1.021 409 T HN 0.940 nan 8.240 nan 0.000 0.590 410 F N 4.386 124.373 119.950 0.062 0.000 2.293 410 F HA 0.466 4.993 4.527 0.000 0.000 0.370 410 F C -2.395 173.523 175.800 0.196 0.000 1.090 410 F CA -2.475 55.584 58.000 0.097 0.000 1.133 410 F CB 1.472 40.507 39.000 0.059 0.000 1.360 410 F HN 0.087 nan 8.300 nan 0.000 0.489 411 P HA 0.055 nan 4.420 nan 0.000 0.276 411 P C -0.905 176.422 177.300 0.044 0.000 1.230 411 P CA -0.329 62.788 63.100 0.028 0.000 0.776 411 P CB 1.704 33.360 31.700 -0.072 0.000 0.888 412 L N 6.547 127.790 121.223 0.033 0.000 2.260 412 L HA 0.375 4.715 4.340 0.000 0.000 0.289 412 L C -2.093 174.712 176.870 -0.109 0.000 1.057 412 L CA -2.375 52.366 54.840 -0.165 0.000 0.811 412 L CB 0.440 42.184 42.059 -0.525 0.000 1.184 412 L HN 0.229 nan 8.230 nan 0.000 0.429 413 P HA 0.154 nan 4.420 nan 0.000 0.252 413 P C -0.185 177.061 177.300 -0.091 0.000 1.727 413 P CA -0.079 62.967 63.100 -0.091 0.000 1.134 413 P CB -0.203 31.439 31.700 -0.097 0.000 1.876 414 I N 1.914 122.445 120.570 -0.065 0.000 2.618 414 I HA 0.095 4.265 4.170 0.000 0.000 0.284 414 I C 1.701 177.793 176.117 -0.042 0.000 1.146 414 I CA 1.091 62.364 61.300 -0.044 0.000 1.425 414 I CB -0.117 37.879 38.000 -0.007 0.000 1.383 414 I HN 0.563 nan 8.210 nan 0.000 0.562 415 G N 4.403 113.174 108.800 -0.048 0.000 2.320 415 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 415 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 415 G C 0.179 175.038 174.900 -0.067 0.000 1.033 415 G CA -0.293 44.782 45.100 -0.043 0.000 0.620 415 G HN 0.631 nan 8.290 nan 0.000 0.517 416 E N 0.772 120.921 120.200 -0.085 0.000 2.343 416 E HA 0.503 4.853 4.350 0.000 0.000 0.269 416 E C -0.174 176.343 176.600 -0.138 0.000 1.047 416 E CA 0.138 56.480 56.400 -0.096 0.000 0.874 416 E CB 1.448 31.094 29.700 -0.090 0.000 1.033 416 E HN 0.134 nan 8.360 nan 0.000 0.409 417 S N 2.037 117.658 115.700 -0.132 0.000 2.410 417 S HA 0.326 4.796 4.470 0.000 0.000 0.304 417 S C -0.500 174.001 174.600 -0.164 0.000 1.095 417 S CA -0.788 57.311 58.200 -0.168 0.000 1.089 417 S CB -0.040 63.078 63.200 -0.136 0.000 0.968 417 S HN 0.384 nan 8.310 nan 0.000 0.480 418 V N 3.004 122.790 119.914 -0.214 0.000 2.864 418 V HA 0.699 4.819 4.120 0.000 0.000 0.314 418 V C 0.058 176.040 176.094 -0.186 0.000 1.073 418 V CA -0.817 61.380 62.300 -0.172 0.000 0.956 418 V CB 1.404 33.135 31.823 -0.154 0.000 1.023 418 V HN 0.638 nan 8.190 nan 0.000 0.435 419 T N 3.027 117.510 114.554 -0.118 0.000 2.779 419 T HA 0.371 4.721 4.350 0.000 0.000 0.296 419 T C 0.119 174.775 174.700 -0.073 0.000 0.938 419 T CA -0.035 62.008 62.100 -0.095 0.000 1.119 419 T CB 0.733 69.570 68.868 -0.051 0.000 0.891 419 T HN 0.691 nan 8.240 nan 0.000 0.526 420 V N 5.652 125.513 119.914 -0.087 0.000 2.521 420 V HA 0.352 4.472 4.120 0.000 0.000 0.286 420 V C 1.010 177.137 176.094 0.056 0.000 1.034 420 V CA -0.155 62.143 62.300 -0.003 0.000 1.045 420 V CB 0.329 32.168 31.823 0.027 0.000 0.974 420 V HN 1.139 nan 8.190 nan 0.000 0.480 421 T N 2.188 116.800 114.554 0.097 0.000 2.864 421 T HA 0.471 4.821 4.350 0.000 0.000 0.289 421 T C 0.804 175.568 174.700 0.106 0.000 1.082 421 T CA -0.919 61.234 62.100 0.090 0.000 1.009 421 T CB 1.649 70.567 68.868 0.083 0.000 1.234 421 T HN 0.383 nan 8.240 nan 0.000 0.526 422 R N 0.009 120.553 120.500 0.073 0.000 2.189 422 R HA -0.029 4.311 4.340 0.000 0.000 0.223 422 R C 1.039 177.356 176.300 0.027 0.000 1.092 422 R CA 1.356 57.487 56.100 0.051 0.000 0.989 422 R CB -0.365 29.952 30.300 0.028 0.000 0.876 422 R HN 0.644 nan 8.270 nan 0.000 0.457 423 D N 0.596 121.024 120.400 0.047 0.000 2.219 423 D HA -0.106 4.534 4.640 0.000 0.000 0.205 423 D C 1.534 177.803 176.300 -0.051 0.000 0.970 423 D CA 0.900 54.896 54.000 -0.006 0.000 0.851 423 D CB 0.017 40.903 40.800 0.143 0.000 0.943 423 D HN 0.173 nan 8.370 nan 0.000 0.488 424 L N 0.303 121.626 121.223 0.167 0.000 2.478 424 L HA 0.049 4.389 4.340 0.000 0.000 0.223 424 L C 1.068 178.095 176.870 0.262 0.000 1.140 424 L CA 0.156 55.198 54.840 0.336 0.000 0.842 424 L CB -0.160 42.130 42.059 0.385 0.000 0.953 424 L HN -0.003 nan 8.230 nan 0.000 0.452 425 E N 0.426 120.689 120.200 0.105 0.000 2.384 425 E HA 0.379 4.729 4.350 0.000 0.000 0.266 425 E C 0.174 176.742 176.600 -0.054 0.000 1.012 425 E CA 0.578 57.016 56.400 0.063 0.000 0.901 425 E CB 0.523 30.238 29.700 0.026 0.000 0.967 425 E HN 0.175 nan 8.360 nan 0.000 0.435 426 G N 2.059 110.837 108.800 -0.036 0.000 2.369 426 G HA2 -0.052 3.908 3.960 0.000 0.000 0.307 426 G HA3 -0.052 3.908 3.960 0.000 0.000 0.307 426 G C -1.023 173.806 174.900 -0.119 0.000 1.327 426 G CA -0.677 44.334 45.100 -0.150 0.000 0.963 426 G HN 0.460 nan 8.290 nan 0.000 0.590 427 T N 1.304 115.764 114.554 -0.157 0.000 2.744 427 T HA 0.596 4.946 4.350 0.000 0.000 0.291 427 T C -0.715 173.911 174.700 -0.123 0.000 0.957 427 T CA 0.176 62.244 62.100 -0.055 0.000 1.002 427 T CB 0.439 69.286 68.868 -0.034 0.000 0.919 427 T HN 0.380 nan 8.240 nan 0.000 0.468 428 Y N 1.975 122.306 120.300 0.052 0.000 2.376 428 Y HA 0.553 5.103 4.550 0.000 0.000 0.325 428 Y C 0.088 176.019 175.900 0.052 0.000 1.199 428 Y CA -1.407 56.737 58.100 0.072 0.000 1.206 428 Y CB 0.870 39.398 38.460 0.112 0.000 1.229 428 Y HN 0.381 nan 8.280 nan 0.000 0.480 429 L N 3.178 124.521 121.223 0.200 0.000 2.283 429 L HA 0.483 4.823 4.340 0.000 0.000 0.281 429 L C -1.153 175.792 176.870 0.125 0.000 1.033 429 L CA -0.640 54.273 54.840 0.122 0.000 0.848 429 L CB -0.148 41.956 42.059 0.074 0.000 1.226 429 L HN 0.712 nan 8.230 nan 0.000 0.429 430 c N 4.655 123.318 118.600 0.105 0.000 2.499 430 c HA 0.510 5.080 4.570 0.000 0.000 0.386 430 c C 0.574 174.693 174.090 0.048 0.000 1.293 430 c CA -0.554 55.821 56.329 0.077 0.000 1.884 430 c CB -0.054 42.493 42.510 0.062 0.000 2.509 430 c HN 0.783 nan 8.230 nan 0.000 0.566 431 R N 2.255 122.781 120.500 0.044 0.000 2.439 431 R HA 0.605 4.945 4.340 0.000 0.000 0.310 431 R C -0.649 175.665 176.300 0.024 0.000 0.955 431 R CA -0.127 55.991 56.100 0.031 0.000 0.853 431 R CB 1.071 31.392 30.300 0.033 0.000 1.171 431 R HN 0.863 nan 8.270 nan 0.000 0.449 432 A N 4.393 127.223 122.820 0.017 0.000 2.301 432 A HA 0.557 4.877 4.320 0.000 0.000 0.312 432 A C -0.669 176.925 177.584 0.017 0.000 1.182 432 A CA -0.608 51.439 52.037 0.017 0.000 0.826 432 A CB 0.853 19.860 19.000 0.012 0.000 1.134 432 A HN 0.805 nan 8.150 nan 0.000 0.501 433 R N 1.095 121.605 120.500 0.016 0.000 2.574 433 R HA 0.624 4.964 4.340 0.000 0.000 0.288 433 R C -0.799 175.505 176.300 0.007 0.000 1.004 433 R CA 0.283 56.391 56.100 0.013 0.000 0.895 433 R CB 1.717 32.024 30.300 0.013 0.000 1.191 433 R HN 1.139 nan 8.270 nan 0.000 0.444 434 S N 0.402 116.104 115.700 0.003 0.000 2.661 434 S HA 0.120 4.590 4.470 0.000 0.000 0.268 434 S C 0.620 175.216 174.600 -0.007 0.000 1.162 434 S CA -0.144 58.051 58.200 -0.007 0.000 0.817 434 S CB 1.189 64.376 63.200 -0.021 0.000 1.141 434 S HN 0.648 nan 8.310 nan 0.000 0.477 435 T N -1.042 113.505 114.554 -0.012 0.000 3.051 435 T HA -0.001 4.349 4.350 0.000 0.000 0.269 435 T C 1.032 175.729 174.700 -0.004 0.000 1.127 435 T CA 1.012 63.108 62.100 -0.007 0.000 1.107 435 T CB -0.402 68.460 68.868 -0.009 0.000 0.898 435 T HN 0.498 nan 8.240 nan 0.000 0.517 436 Q N 0.686 120.481 119.800 -0.008 0.000 2.356 436 Q HA 0.452 4.792 4.340 0.000 0.000 0.205 436 Q C 1.189 177.198 176.000 0.015 0.000 0.901 436 Q CA 0.634 56.439 55.803 0.003 0.000 0.938 436 Q CB 0.991 29.725 28.738 -0.007 0.000 1.081 436 Q HN 0.759 nan 8.270 nan 0.000 0.517 437 G N 0.164 108.972 108.800 0.012 0.000 2.368 437 G HA2 0.129 4.089 3.960 0.000 0.000 0.269 437 G HA3 0.129 4.089 3.960 0.000 0.000 0.269 437 G C -1.757 173.152 174.900 0.016 0.000 1.291 437 G CA -0.740 44.371 45.100 0.018 0.000 0.903 437 G HN 0.001 nan 8.290 nan 0.000 0.483 438 E N -1.126 119.085 120.200 0.018 0.000 2.335 438 E HA 0.579 4.929 4.350 0.000 0.000 0.280 438 E C -1.576 175.034 176.600 0.016 0.000 0.918 438 E CA -0.632 55.778 56.400 0.016 0.000 0.765 438 E CB 2.625 32.334 29.700 0.015 0.000 1.218 438 E HN 0.555 nan 8.360 nan 0.000 0.425 439 V N 1.737 121.659 119.914 0.014 0.000 3.007 439 V HA 0.628 4.748 4.120 0.000 0.000 0.311 439 V C -0.344 175.753 176.094 0.005 0.000 1.120 439 V CA -0.691 61.613 62.300 0.008 0.000 0.980 439 V CB 2.164 33.988 31.823 0.002 0.000 1.033 439 V HN 0.868 nan 8.190 nan 0.000 0.429 440 T N 0.681 115.235 114.554 0.001 0.000 2.906 440 T HA 0.842 5.192 4.350 0.000 0.000 0.295 440 T C -0.832 173.865 174.700 -0.005 0.000 1.061 440 T CA -0.885 61.218 62.100 0.005 0.000 1.000 440 T CB 2.387 71.263 68.868 0.012 0.000 1.103 440 T HN 0.869 nan 8.240 nan 0.000 0.486 441 R N 0.978 121.479 120.500 0.001 0.000 2.604 441 R HA 0.387 4.727 4.340 0.000 0.000 0.281 441 R C -1.212 175.098 176.300 0.017 0.000 1.020 441 R CA -0.530 55.566 56.100 -0.008 0.000 0.899 441 R CB 1.798 32.079 30.300 -0.032 0.000 1.205 441 R HN 0.805 nan 8.270 nan 0.000 0.450 442 E N 2.675 122.882 120.200 0.010 0.000 2.259 442 E HA 0.229 4.579 4.350 0.000 0.000 0.281 442 E C -0.889 175.731 176.600 0.032 0.000 1.037 442 E CA -0.508 55.912 56.400 0.032 0.000 0.854 442 E CB 2.005 31.712 29.700 0.013 0.000 1.051 442 E HN 0.212 nan 8.360 nan 0.000 0.409 443 V N 3.733 123.706 119.914 0.099 0.000 2.376 443 V HA 0.167 4.287 4.120 0.000 0.000 0.287 443 V C -0.082 176.128 176.094 0.193 0.000 1.015 443 V CA -0.673 61.691 62.300 0.108 0.000 0.834 443 V CB 1.798 33.718 31.823 0.162 0.000 1.001 443 V HN 0.659 nan 8.190 nan 0.000 0.428 444 T N 4.768 119.375 114.554 0.088 0.000 2.806 444 T HA 0.502 4.852 4.350 0.000 0.000 0.290 444 T C -0.127 174.642 174.700 0.114 0.000 0.966 444 T CA -0.239 61.919 62.100 0.097 0.000 1.060 444 T CB 1.439 70.309 68.868 0.003 0.000 0.927 444 T HN 0.339 nan 8.240 nan 0.000 0.485 445 V N 5.384 125.407 119.914 0.181 0.000 2.370 445 V HA 0.384 4.504 4.120 0.000 0.000 0.283 445 V C -0.093 176.024 176.094 0.038 0.000 1.023 445 V CA -1.000 61.351 62.300 0.084 0.000 0.857 445 V CB 1.201 33.163 31.823 0.231 0.000 0.985 445 V HN 0.792 nan 8.190 nan 0.000 0.443 446 N N 3.739 122.413 118.700 -0.043 0.000 2.446 446 N HA 0.410 5.150 4.740 0.000 0.000 0.265 446 N C -0.826 174.704 175.510 0.033 0.000 0.975 446 N CA -0.340 52.706 53.050 -0.008 0.000 0.928 446 N CB 2.453 40.922 38.487 -0.030 0.000 1.160 446 N HN 0.364 nan 8.380 nan 0.000 0.495 447 V N 3.674 123.633 119.914 0.075 0.000 2.364 447 V HA 0.268 4.388 4.120 0.000 0.000 0.272 447 V C 0.572 176.714 176.094 0.081 0.000 1.036 447 V CA -0.632 61.737 62.300 0.116 0.000 0.880 447 V CB 0.796 32.692 31.823 0.121 0.000 0.991 447 V HN 0.440 nan 8.190 nan 0.000 0.460 448 L N 5.409 126.687 121.223 0.092 0.000 2.313 448 L HA 0.308 4.648 4.340 0.000 0.000 0.282 448 L C 0.941 177.849 176.870 0.064 0.000 1.092 448 L CA 0.059 54.939 54.840 0.068 0.000 0.831 448 L CB 1.169 43.270 42.059 0.071 0.000 1.159 448 L HN 0.814 nan 8.230 nan 0.000 0.442 449 S N 4.158 119.886 115.700 0.046 0.000 2.576 449 S HA 0.449 4.919 4.470 0.000 0.000 0.276 449 S C -1.691 172.931 174.600 0.037 0.000 1.339 449 S CA -1.188 57.036 58.200 0.039 0.000 1.039 449 S CB 0.379 63.596 63.200 0.029 0.000 0.902 449 S HN 0.495 nan 8.310 nan 0.000 0.516 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P CA 0.000 63.118 63.100 0.030 0.000 0.800 450 P CB 0.000 31.716 31.700 0.027 0.000 0.726