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 1jgu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESRGG LVKPGGSLQL ScAASGFTFS GYAMSWFRLT PEKRLEWVAS DATA SEQUENCE IYNGFRIHYL DSVKGRFTIS SDYARNILYL QLRSEDTAMY YcSRGDAYSF DATA SEQUENCE DVWGAGTTVT VSAAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.632 176.600 0.054 0.000 1.382 1 E CA 0.000 56.421 56.400 0.036 0.000 0.976 1 E CB 0.000 29.716 29.700 0.028 0.000 0.812 2 V N 1.556 121.494 119.914 0.041 0.000 2.384 2 V HA 0.657 5.204 4.120 0.712 0.000 0.287 2 V C -0.037 176.079 176.094 0.037 0.000 1.020 2 V CA -0.095 62.235 62.300 0.050 0.000 0.850 2 V CB 0.860 32.656 31.823 -0.045 0.000 0.987 2 V HN 0.753 nan 8.190 nan 0.000 0.436 3 K N 4.585 125.061 120.400 0.126 0.000 2.617 3 K HA 0.724 5.471 4.320 0.712 0.000 0.293 3 K C -2.063 174.676 176.600 0.233 0.000 1.034 3 K CA -1.084 55.275 56.287 0.120 0.000 0.884 3 K CB 2.050 34.604 32.500 0.091 0.000 1.541 3 K HN 0.369 nan 8.250 nan 0.000 0.409 4 L N 1.756 123.083 121.223 0.174 0.000 2.349 4 L HA 0.415 5.183 4.340 0.712 0.000 0.278 4 L C -1.010 175.929 176.870 0.116 0.000 0.996 4 L CA -1.253 53.690 54.840 0.173 0.000 0.825 4 L CB 2.145 44.286 42.059 0.136 0.000 1.243 4 L HN 0.383 nan 8.230 nan 0.000 0.412 5 V N 3.762 123.729 119.914 0.090 0.000 2.368 5 V HA 0.170 4.717 4.120 0.712 0.000 0.266 5 V C 0.352 176.491 176.094 0.075 0.000 1.045 5 V CA -0.698 61.646 62.300 0.072 0.000 0.899 5 V CB 0.887 32.738 31.823 0.047 0.000 1.006 5 V HN 0.699 nan 8.190 nan 0.000 0.470 6 E N 4.582 124.840 120.200 0.097 0.000 2.349 6 E HA 0.346 5.123 4.350 0.712 0.000 0.265 6 E C 0.118 176.781 176.600 0.105 0.000 1.064 6 E CA -0.431 56.044 56.400 0.124 0.000 0.886 6 E CB 1.590 31.388 29.700 0.163 0.000 1.036 6 E HN 0.570 nan 8.360 nan 0.000 0.413 7 S N 1.909 117.682 115.700 0.122 0.000 2.681 7 S HA 0.531 5.428 4.470 0.712 0.000 0.270 7 S C 0.142 174.781 174.600 0.065 0.000 1.209 7 S CA -0.865 57.385 58.200 0.084 0.000 0.988 7 S CB 0.687 63.939 63.200 0.086 0.000 1.006 7 S HN 0.418 nan 8.310 nan 0.000 0.558 8 R N 0.105 120.627 120.500 0.037 0.000 2.582 8 R HA 0.591 5.358 4.340 0.712 0.000 0.271 8 R C 1.161 177.460 176.300 -0.002 0.000 1.078 8 R CA 0.551 56.662 56.100 0.019 0.000 1.127 8 R CB -0.005 30.299 30.300 0.008 0.000 1.038 8 R HN 0.873 nan 8.270 nan 0.000 0.500 9 G N -0.683 108.112 108.800 -0.008 0.000 2.783 9 G HA2 0.598 4.985 3.960 0.712 0.000 0.182 9 G HA3 0.598 4.985 3.960 0.712 0.000 0.182 9 G C -0.310 174.565 174.900 -0.043 0.000 1.516 9 G CA -0.098 44.979 45.100 -0.038 0.000 1.079 9 G HN 0.720 nan 8.290 nan 0.000 0.573 10 G N -2.282 106.495 108.800 -0.039 0.000 2.316 10 G HA2 0.507 4.894 3.960 0.712 0.000 0.296 10 G HA3 0.507 4.894 3.960 0.712 0.000 0.296 10 G C -2.156 172.742 174.900 -0.004 0.000 1.399 10 G CA -0.362 44.723 45.100 -0.026 0.000 0.833 10 G HN 1.151 nan 8.290 nan 0.000 0.565 11 L N 0.557 121.793 121.223 0.023 0.000 2.307 11 L HA 0.917 5.684 4.340 0.712 0.000 0.284 11 L C -0.495 176.407 176.870 0.054 0.000 1.023 11 L CA -0.999 53.886 54.840 0.075 0.000 0.810 11 L CB 1.515 43.656 42.059 0.135 0.000 1.231 11 L HN 1.042 nan 8.230 nan 0.000 0.423 12 V N 5.022 124.967 119.914 0.053 0.000 3.049 12 V HA 0.552 5.099 4.120 0.712 0.000 0.309 12 V C -0.638 175.472 176.094 0.027 0.000 1.148 12 V CA -0.837 61.475 62.300 0.020 0.000 0.990 12 V CB 2.413 34.223 31.823 -0.022 0.000 1.039 12 V HN 0.875 nan 8.190 nan 0.000 0.430 13 K N 4.661 125.065 120.400 0.008 0.000 2.126 13 K HA 0.438 5.185 4.320 0.712 0.000 0.257 13 K C -2.582 174.015 176.600 -0.005 0.000 1.007 13 K CA -1.521 54.763 56.287 -0.004 0.000 0.928 13 K CB 0.673 33.163 32.500 -0.016 0.000 1.013 13 K HN 0.456 nan 8.250 nan 0.000 0.473 14 P HA -0.087 nan 4.420 nan 0.000 0.264 14 P C 0.527 177.823 177.300 -0.008 0.000 1.183 14 P CA 1.017 64.115 63.100 -0.003 0.000 0.763 14 P CB 0.432 32.126 31.700 -0.011 0.000 0.807 15 G N 1.701 110.500 108.800 -0.002 0.000 2.199 15 G HA2 -0.179 4.208 3.960 0.712 0.000 0.254 15 G HA3 -0.179 4.208 3.960 0.712 0.000 0.254 15 G C 0.682 175.573 174.900 -0.015 0.000 0.982 15 G CA -0.084 45.011 45.100 -0.008 0.000 0.632 15 G HN 0.880 nan 8.290 nan 0.000 0.529 16 G N -0.454 108.335 108.800 -0.018 0.000 2.588 16 G HA2 0.597 4.984 3.960 0.712 0.000 0.278 16 G HA3 0.597 4.984 3.960 0.712 0.000 0.278 16 G C 0.019 174.889 174.900 -0.050 0.000 1.307 16 G CA 0.766 45.847 45.100 -0.031 0.000 1.016 16 G HN 1.010 nan 8.290 nan 0.000 0.503 17 S N -1.460 114.198 115.700 -0.070 0.000 2.570 17 S HA 0.706 5.603 4.470 0.712 0.000 0.286 17 S C -1.327 173.192 174.600 -0.135 0.000 1.099 17 S CA -0.410 57.725 58.200 -0.109 0.000 0.913 17 S CB 1.902 65.043 63.200 -0.098 0.000 1.085 17 S HN 0.781 nan 8.310 nan 0.000 0.480 18 L N 1.849 122.952 121.223 -0.201 0.000 2.591 18 L HA 0.518 5.285 4.340 0.712 0.000 0.257 18 L C -1.603 175.099 176.870 -0.280 0.000 0.935 18 L CA -0.122 54.590 54.840 -0.213 0.000 0.873 18 L CB 2.095 44.020 42.059 -0.223 0.000 1.397 18 L HN 0.773 nan 8.230 nan 0.000 0.414 19 Q N 3.751 123.421 119.800 -0.216 0.000 2.330 19 Q HA 0.715 5.482 4.340 0.712 0.000 0.269 19 Q C -1.816 174.077 176.000 -0.179 0.000 1.022 19 Q CA -0.666 55.009 55.803 -0.213 0.000 0.796 19 Q CB 1.643 30.310 28.738 -0.119 0.000 1.271 19 Q HN 0.798 nan 8.270 nan 0.000 0.450 20 L N 1.819 122.877 121.223 -0.276 0.000 2.332 20 L HA 0.725 5.492 4.340 0.712 0.000 0.269 20 L C -0.253 176.637 176.870 0.034 0.000 1.016 20 L CA -0.685 54.037 54.840 -0.197 0.000 0.809 20 L CB 2.001 43.779 42.059 -0.468 0.000 1.280 20 L HN 0.806 nan 8.230 nan 0.000 0.447 21 S N -0.332 115.511 115.700 0.238 0.000 2.565 21 S HA 0.682 5.580 4.470 0.712 0.000 0.269 21 S C -1.441 173.304 174.600 0.241 0.000 1.153 21 S CA -0.779 57.582 58.200 0.268 0.000 0.835 21 S CB 1.784 65.018 63.200 0.057 0.000 1.122 21 S HN 0.587 nan 8.310 nan 0.000 0.462 22 c N 1.656 120.302 118.600 0.076 0.000 2.608 22 c HA 0.905 5.902 4.570 0.712 0.000 0.325 22 c C 0.283 174.372 174.090 -0.003 0.000 1.147 22 c CA -0.241 56.100 56.329 0.019 0.000 1.359 22 c CB 0.750 43.210 42.510 -0.084 0.000 1.912 22 c HN 1.226 nan 8.230 nan 0.000 0.466 23 A N 2.319 125.141 122.820 0.004 0.000 2.292 23 A HA 0.827 5.575 4.320 0.712 0.000 0.319 23 A C 0.181 177.741 177.584 -0.039 0.000 1.206 23 A CA -0.129 51.882 52.037 -0.043 0.000 0.835 23 A CB 0.649 19.613 19.000 -0.060 0.000 1.164 23 A HN 1.410 nan 8.150 nan 0.000 0.505 24 A N 1.639 124.334 122.820 -0.207 0.000 2.407 24 A HA 0.566 5.313 4.320 0.712 0.000 0.248 24 A C 0.508 177.950 177.584 -0.236 0.000 1.082 24 A CA 0.308 52.125 52.037 -0.368 0.000 0.785 24 A CB 0.267 18.541 19.000 -1.211 0.000 1.020 24 A HN 1.495 nan 8.150 nan 0.000 0.489 25 S N 0.996 116.687 115.700 -0.014 0.000 2.746 25 S HA 0.541 5.438 4.470 0.712 0.000 0.273 25 S C 0.459 175.150 174.600 0.152 0.000 1.172 25 S CA 0.574 58.795 58.200 0.035 0.000 1.116 25 S CB -0.027 63.209 63.200 0.060 0.000 1.057 25 S HN 2.515 nan 8.310 nan 0.000 0.483 26 G N 3.249 112.105 108.800 0.093 0.000 2.179 26 G HA2 -0.107 4.280 3.960 0.712 0.000 0.220 26 G HA3 -0.107 4.280 3.960 0.712 0.000 0.220 26 G C -0.238 174.817 174.900 0.258 0.000 0.990 26 G CA 0.346 45.537 45.100 0.152 0.000 0.646 26 G HN 1.609 nan 8.290 nan 0.000 0.517 27 F N -1.094 118.831 119.950 -0.043 0.000 2.779 27 F HA 0.839 5.793 4.527 0.712 0.000 0.316 27 F C -0.637 175.130 175.800 -0.055 0.000 1.164 27 F CA -0.843 57.142 58.000 -0.025 0.000 0.924 27 F CB 0.829 39.800 39.000 -0.048 0.000 1.348 27 F HN 0.105 nan 8.300 nan 0.000 0.467 28 T N 1.824 116.340 114.554 -0.063 0.000 2.887 28 T HA 0.395 5.172 4.350 0.712 0.000 0.288 28 T C 0.226 175.040 174.700 0.189 0.000 1.021 28 T CA -0.248 61.739 62.100 -0.189 0.000 1.000 28 T CB 1.232 70.103 68.868 0.003 0.000 1.034 28 T HN 0.485 nan 8.240 nan 0.000 0.467 29 F N 0.958 120.927 119.950 0.032 0.000 2.365 29 F HA 0.073 5.027 4.527 0.712 0.000 0.300 29 F C 2.025 178.103 175.800 0.463 0.000 1.090 29 F CA -0.054 58.105 58.000 0.265 0.000 1.408 29 F CB -0.920 38.142 39.000 0.102 0.000 1.060 29 F HN 0.408 nan 8.300 nan 0.000 0.534 30 S N 0.003 116.013 115.700 0.517 0.000 2.629 30 S HA 0.306 5.203 4.470 0.712 0.000 0.302 30 S C 1.282 176.043 174.600 0.268 0.000 1.244 30 S CA 0.883 59.282 58.200 0.331 0.000 1.098 30 S CB -0.378 62.939 63.200 0.194 0.000 0.858 30 S HN 0.817 nan 8.310 nan 0.000 0.502 31 G N 3.844 112.764 108.800 0.200 0.000 2.213 31 G HA2 -0.229 4.158 3.960 0.712 0.000 0.236 31 G HA3 -0.229 4.158 3.960 0.712 0.000 0.236 31 G C -0.187 174.648 174.900 -0.108 0.000 0.991 31 G CA 0.189 45.305 45.100 0.026 0.000 0.629 31 G HN 0.689 nan 8.290 nan 0.000 0.517 32 Y N 0.390 120.854 120.300 0.272 0.000 2.487 32 Y HA 0.674 5.651 4.550 0.712 0.000 0.337 32 Y C 0.607 176.615 175.900 0.179 0.000 1.076 32 Y CA -0.386 57.779 58.100 0.108 0.000 1.115 32 Y CB 2.015 40.551 38.460 0.127 0.000 1.235 32 Y HN 0.386 nan 8.280 nan 0.000 0.468 33 A N 4.012 126.898 122.820 0.109 0.000 2.774 33 A HA 0.413 5.161 4.320 0.712 0.000 0.326 33 A C -0.478 177.172 177.584 0.110 0.000 1.478 33 A CA -0.690 51.413 52.037 0.110 0.000 1.099 33 A CB -0.658 18.291 19.000 -0.084 0.000 1.148 33 A HN 0.563 nan 8.150 nan 0.000 0.519 34 M N 1.765 121.390 119.600 0.042 0.000 2.238 34 M HA 0.251 5.158 4.480 0.712 0.000 0.350 34 M C 0.277 176.516 176.300 -0.101 0.000 1.321 34 M CA 0.707 55.898 55.300 -0.182 0.000 1.097 34 M CB -0.162 32.098 32.600 -0.566 0.000 1.713 34 M HN 0.550 nan 8.290 nan 0.000 0.455 35 S N 2.006 117.617 115.700 -0.148 0.000 2.697 35 S HA 0.732 5.630 4.470 0.712 0.000 0.289 35 S C -1.610 172.734 174.600 -0.427 0.000 1.149 35 S CA -0.848 57.261 58.200 -0.151 0.000 0.850 35 S CB 1.589 64.816 63.200 0.046 0.000 1.151 35 S HN 0.672 nan 8.310 nan 0.000 0.491 36 W N 0.631 121.768 121.300 -0.271 0.000 2.736 36 W HA 0.756 5.843 4.660 0.712 0.000 0.335 36 W C -1.204 175.080 176.519 -0.392 0.000 1.059 36 W CA -0.412 56.850 57.345 -0.138 0.000 1.226 36 W CB 1.030 30.475 29.460 -0.024 0.000 1.416 36 W HN 0.473 nan 8.180 nan 0.000 0.505 37 F N 1.390 121.541 119.950 0.335 0.000 2.640 37 F HA 0.702 5.656 4.527 0.712 0.000 0.324 37 F C -0.044 175.934 175.800 0.295 0.000 1.077 37 F CA -1.482 56.683 58.000 0.275 0.000 0.965 37 F CB 2.086 41.299 39.000 0.354 0.000 1.351 37 F HN 0.233 nan 8.300 nan 0.000 0.487 38 R N 0.901 121.613 120.500 0.353 0.000 2.604 38 R HA 0.735 5.502 4.340 0.712 0.000 0.270 38 R C -2.459 173.922 176.300 0.135 0.000 1.052 38 R CA -0.963 55.138 56.100 0.002 0.000 0.902 38 R CB 1.868 31.777 30.300 -0.651 0.000 1.233 38 R HN 0.596 nan 8.270 nan 0.000 0.455 39 L N 2.693 124.003 121.223 0.145 0.000 2.265 39 L HA 0.375 5.142 4.340 0.712 0.000 0.289 39 L C -0.029 176.863 176.870 0.037 0.000 1.033 39 L CA 0.175 55.107 54.840 0.152 0.000 0.814 39 L CB 1.677 43.890 42.059 0.256 0.000 1.203 39 L HN 0.914 nan 8.230 nan 0.000 0.423 40 T N 2.344 116.919 114.554 0.034 0.000 2.766 40 T HA 0.347 5.124 4.350 0.712 0.000 0.295 40 T C -1.787 172.940 174.700 0.044 0.000 1.024 40 T CA -1.251 60.864 62.100 0.026 0.000 1.018 40 T CB 0.686 69.573 68.868 0.032 0.000 1.002 40 T HN 0.509 nan 8.240 nan 0.000 0.532 41 P HA -0.034 nan 4.420 nan 0.000 0.219 41 P C 0.895 178.229 177.300 0.057 0.000 1.146 41 P CA 0.899 64.038 63.100 0.065 0.000 0.808 41 P CB -0.010 31.736 31.700 0.076 0.000 0.779 42 E N -0.756 119.473 120.200 0.048 0.000 2.511 42 E HA -0.013 4.764 4.350 0.712 0.000 0.196 42 E C 0.290 176.914 176.600 0.040 0.000 1.066 42 E CA 0.274 56.699 56.400 0.042 0.000 0.871 42 E CB -0.456 29.266 29.700 0.037 0.000 0.863 42 E HN -0.023 nan 8.360 nan 0.000 0.520 43 K N -0.022 120.405 120.400 0.044 0.000 3.251 43 K HA -0.188 4.559 4.320 0.712 0.000 0.282 43 K C -0.660 175.962 176.600 0.037 0.000 1.201 43 K CA 0.456 56.767 56.287 0.041 0.000 0.827 43 K CB -1.970 30.550 32.500 0.033 0.000 1.286 43 K HN 0.226 nan 8.250 nan 0.000 0.503 44 R N 0.445 120.972 120.500 0.045 0.000 2.346 44 R HA 0.395 5.162 4.340 0.712 0.000 0.311 44 R C 0.046 176.387 176.300 0.068 0.000 0.983 44 R CA -1.076 55.054 56.100 0.049 0.000 0.880 44 R CB 0.970 31.300 30.300 0.050 0.000 1.100 44 R HN -0.011 nan 8.270 nan 0.000 0.453 45 L N 3.009 124.275 121.223 0.071 0.000 2.281 45 L HA 0.234 5.001 4.340 0.712 0.000 0.285 45 L C -0.513 176.461 176.870 0.173 0.000 1.074 45 L CA 0.462 55.368 54.840 0.110 0.000 0.817 45 L CB 0.739 42.823 42.059 0.043 0.000 1.168 45 L HN 0.570 nan 8.230 nan 0.000 0.434 46 E N 3.788 124.124 120.200 0.227 0.000 2.238 46 E HA 0.183 4.960 4.350 0.712 0.000 0.267 46 E C -1.785 175.039 176.600 0.373 0.000 0.887 46 E CA -0.724 55.828 56.400 0.255 0.000 0.769 46 E CB 1.569 31.354 29.700 0.141 0.000 1.187 46 E HN 0.625 nan 8.360 nan 0.000 0.416 47 W N 3.769 125.173 121.300 0.174 0.000 2.272 47 W HA 0.264 5.351 4.660 0.712 0.000 0.318 47 W C -0.383 176.093 176.519 -0.072 0.000 1.255 47 W CA -0.148 57.155 57.345 -0.071 0.000 1.200 47 W CB 0.729 30.127 29.460 -0.102 0.000 1.170 47 W HN 0.315 nan 8.180 nan 0.000 0.549 48 V N 4.426 123.727 119.914 -1.022 0.000 2.806 48 V HA 0.520 5.067 4.120 0.712 0.000 0.239 48 V C 0.695 176.028 176.094 -1.268 0.000 1.113 48 V CA 0.865 62.693 62.300 -0.787 0.000 1.137 48 V CB -0.519 31.214 31.823 -0.151 0.000 0.865 48 V HN 0.769 nan 8.190 nan 0.000 0.482 49 A N -1.047 120.995 122.820 -1.296 0.000 2.586 49 A HA 0.760 5.507 4.320 0.712 0.000 0.291 49 A C -1.044 176.478 177.584 -0.103 0.000 1.062 49 A CA -0.245 51.364 52.037 -0.714 0.000 0.666 49 A CB 1.467 20.362 19.000 -0.175 0.000 1.281 49 A HN 0.087 nan 8.150 nan 0.000 0.421 50 S N -0.333 115.488 115.700 0.201 0.000 2.556 50 S HA 0.779 5.677 4.470 0.712 0.000 0.271 50 S C -1.269 173.438 174.600 0.179 0.000 1.135 50 S CA -0.363 58.003 58.200 0.277 0.000 0.858 50 S CB 1.706 65.179 63.200 0.455 0.000 1.114 50 S HN 1.208 nan 8.310 nan 0.000 0.468 51 I N 2.562 123.237 120.570 0.175 0.000 2.500 51 I HA 0.493 5.090 4.170 0.712 0.000 0.286 51 I C -1.971 174.332 176.117 0.310 0.000 1.063 51 I CA -0.689 60.723 61.300 0.186 0.000 1.062 51 I CB 1.095 39.176 38.000 0.135 0.000 1.223 51 I HN 0.842 nan 8.210 nan 0.000 0.435 52 Y N 7.604 128.010 120.300 0.176 0.000 2.341 52 Y HA 0.341 5.319 4.550 0.712 0.000 0.338 52 Y C 0.671 176.673 175.900 0.170 0.000 0.965 52 Y CA -0.652 57.552 58.100 0.173 0.000 1.108 52 Y CB 0.970 39.508 38.460 0.129 0.000 1.180 52 Y HN 0.782 nan 8.280 nan 0.000 0.458 53 N N 4.363 122.868 118.700 -0.324 0.000 2.689 53 N HA -0.235 4.932 4.740 0.712 0.000 0.263 53 N C 0.837 176.208 175.510 -0.232 0.000 0.987 53 N CA 1.591 54.346 53.050 -0.492 0.000 0.782 53 N CB -0.962 37.047 38.487 -0.797 0.000 0.903 53 N HN 1.252 nan 8.380 nan 0.000 0.547 54 G N -0.647 108.129 108.800 -0.041 0.000 2.934 54 G HA2 -0.412 3.975 3.960 0.712 0.000 0.231 54 G HA3 -0.412 3.975 3.960 0.712 0.000 0.231 54 G C 0.841 175.841 174.900 0.167 0.000 1.235 54 G CA 0.799 45.986 45.100 0.145 0.000 0.812 54 G HN 0.458 nan 8.290 nan 0.000 0.521 55 F N 1.086 121.027 119.950 -0.015 0.000 2.694 55 F HA 0.405 5.359 4.527 0.712 0.000 0.292 55 F C 1.520 177.327 175.800 0.013 0.000 1.121 55 F CA 0.036 58.039 58.000 0.005 0.000 1.352 55 F CB 0.366 39.359 39.000 -0.013 0.000 1.107 55 F HN -0.095 nan 8.300 nan 0.000 0.597 56 R N 2.064 122.677 120.500 0.187 0.000 2.441 56 R HA 0.283 5.050 4.340 0.712 0.000 0.300 56 R C -0.708 175.651 176.300 0.097 0.000 1.284 56 R CA 0.150 56.361 56.100 0.186 0.000 1.069 56 R CB -0.932 29.597 30.300 0.382 0.000 1.087 56 R HN 0.220 nan 8.270 nan 0.000 0.519 57 I N 3.220 123.684 120.570 -0.177 0.000 2.433 57 I HA 0.336 4.933 4.170 0.712 0.000 0.292 57 I C 0.280 176.066 176.117 -0.553 0.000 1.001 57 I CA -0.603 60.550 61.300 -0.245 0.000 1.119 57 I CB 1.658 39.520 38.000 -0.229 0.000 1.289 57 I HN 0.325 nan 8.210 nan 0.000 0.438 58 H N 5.091 124.068 119.070 -0.156 0.000 2.851 58 H HA 0.496 5.479 4.556 0.712 0.000 0.372 58 H C -1.601 173.623 175.328 -0.173 0.000 1.158 58 H CA -0.588 55.468 56.048 0.014 0.000 1.159 58 H CB 2.509 32.438 29.762 0.278 0.000 1.757 58 H HN 0.373 nan 8.280 nan 0.000 0.546 59 Y N 0.289 120.800 120.300 0.351 0.000 2.545 59 Y HA 0.210 5.187 4.550 0.712 0.000 0.348 59 Y C -0.170 175.750 175.900 0.032 0.000 1.002 59 Y CA -0.975 57.134 58.100 0.014 0.000 1.039 59 Y CB 1.707 40.159 38.460 -0.014 0.000 1.271 59 Y HN 0.397 nan 8.280 nan 0.000 0.467 60 L N 2.165 123.330 121.223 -0.097 0.000 2.426 60 L HA 0.221 4.988 4.340 0.712 0.000 0.271 60 L C 0.804 177.706 176.870 0.054 0.000 1.169 60 L CA 0.266 55.127 54.840 0.034 0.000 0.836 60 L CB 0.440 42.419 42.059 -0.133 0.000 1.112 60 L HN 0.673 nan 8.230 nan 0.000 0.465 61 D N 0.997 121.453 120.400 0.094 0.000 2.116 61 D HA -0.219 4.848 4.640 0.712 0.000 0.193 61 D C 2.058 178.334 176.300 -0.041 0.000 0.998 61 D CA 2.014 56.040 54.000 0.043 0.000 0.836 61 D CB -0.101 40.731 40.800 0.054 0.000 0.951 61 D HN 0.822 nan 8.370 nan 0.000 0.449 62 S N -0.085 115.576 115.700 -0.065 0.000 2.465 62 S HA -0.147 4.750 4.470 0.712 0.000 0.241 62 S C 1.870 176.320 174.600 -0.250 0.000 1.000 62 S CA 1.297 59.423 58.200 -0.124 0.000 0.964 62 S CB -0.445 62.692 63.200 -0.105 0.000 0.763 62 S HN 0.285 nan 8.310 nan 0.000 0.512 63 V N -2.955 116.763 119.914 -0.326 0.000 3.477 63 V HA 0.415 4.962 4.120 0.712 0.000 0.297 63 V C 0.171 176.017 176.094 -0.413 0.000 1.433 63 V CA -0.792 61.158 62.300 -0.583 0.000 1.052 63 V CB -0.604 30.632 31.823 -0.978 0.000 0.895 63 V HN 0.178 nan 8.190 nan 0.000 0.438 64 K N 1.883 122.131 120.400 -0.254 0.000 2.484 64 K HA 0.429 5.176 4.320 0.712 0.000 0.280 64 K C 1.301 177.766 176.600 -0.225 0.000 1.013 64 K CA 0.996 57.136 56.287 -0.245 0.000 1.029 64 K CB 0.398 32.849 32.500 -0.082 0.000 0.902 64 K HN 0.690 nan 8.250 nan 0.000 0.481 65 G N 2.502 111.146 108.800 -0.260 0.000 2.179 65 G HA2 -0.319 4.069 3.960 0.712 0.000 0.260 65 G HA3 -0.319 4.069 3.960 0.712 0.000 0.260 65 G C 0.788 175.613 174.900 -0.126 0.000 0.977 65 G CA 0.458 45.460 45.100 -0.162 0.000 0.641 65 G HN 0.697 nan 8.290 nan 0.000 0.533 66 R N -1.673 118.749 120.500 -0.131 0.000 2.320 66 R HA 0.361 5.128 4.340 0.712 0.000 0.193 66 R C 0.072 176.512 176.300 0.234 0.000 0.885 66 R CA 0.127 56.242 56.100 0.025 0.000 1.085 66 R CB 0.431 30.736 30.300 0.009 0.000 1.253 66 R HN 0.232 nan 8.270 nan 0.000 0.636 67 F N 2.009 121.796 119.950 -0.271 0.000 2.421 67 F HA 0.354 5.308 4.527 0.711 0.000 0.337 67 F C 0.592 176.191 175.800 -0.334 0.000 1.105 67 F CA -1.451 56.394 58.000 -0.259 0.000 1.049 67 F CB 1.751 40.630 39.000 -0.202 0.000 1.139 67 F HN -0.156 nan 8.300 nan 0.000 0.479 68 T N 2.081 116.636 114.554 0.002 0.000 2.840 68 T HA 0.653 5.431 4.350 0.712 0.000 0.287 68 T C -0.736 174.086 174.700 0.202 0.000 0.991 68 T CA -0.612 61.541 62.100 0.087 0.000 0.964 68 T CB 1.185 70.062 68.868 0.015 0.000 0.954 68 T HN 0.590 nan 8.240 nan 0.000 0.438 69 I N 3.880 124.698 120.570 0.413 0.000 2.359 69 I HA 0.656 5.253 4.170 0.712 0.000 0.294 69 I C -0.216 176.040 176.117 0.231 0.000 0.987 69 I CA -0.142 61.335 61.300 0.296 0.000 1.225 69 I CB 1.197 39.362 38.000 0.276 0.000 1.366 69 I HN 1.044 nan 8.210 nan 0.000 0.466 70 S N 4.453 120.304 115.700 0.251 0.000 2.618 70 S HA 0.684 5.581 4.470 0.712 0.000 0.277 70 S C -0.880 173.863 174.600 0.238 0.000 1.138 70 S CA -0.722 57.608 58.200 0.216 0.000 0.844 70 S CB 1.864 65.171 63.200 0.179 0.000 1.127 70 S HN 0.637 nan 8.310 nan 0.000 0.474 71 S N 0.415 116.201 115.700 0.143 0.000 2.547 71 S HA 0.468 5.365 4.470 0.712 0.000 0.281 71 S C -2.063 172.515 174.600 -0.037 0.000 1.118 71 S CA -0.520 57.652 58.200 -0.046 0.000 0.947 71 S CB 1.628 64.528 63.200 -0.499 0.000 1.053 71 S HN 0.770 nan 8.310 nan 0.000 0.482 72 D N 3.769 124.196 120.400 0.045 0.000 2.499 72 D HA 0.212 5.279 4.640 0.712 0.000 0.225 72 D C 0.206 176.498 176.300 -0.013 0.000 1.124 72 D CA -0.356 53.703 54.000 0.099 0.000 0.938 72 D CB -0.013 40.901 40.800 0.189 0.000 1.014 72 D HN 0.663 nan 8.370 nan 0.000 0.517 73 Y N 1.449 121.830 120.300 0.135 0.000 2.651 73 Y HA -0.091 4.886 4.550 0.712 0.000 0.296 73 Y C 2.243 178.134 175.900 -0.014 0.000 1.150 73 Y CA 0.803 58.949 58.100 0.077 0.000 1.348 73 Y CB -0.064 38.457 38.460 0.102 0.000 0.983 73 Y HN 0.491 nan 8.280 nan 0.000 0.555 74 A N 0.279 123.164 122.820 0.110 0.000 1.911 74 A HA -0.015 4.733 4.320 0.712 0.000 0.212 74 A C 2.132 179.696 177.584 -0.034 0.000 1.189 74 A CA 0.778 52.841 52.037 0.044 0.000 0.639 74 A CB -0.109 18.925 19.000 0.057 0.000 0.839 74 A HN 0.345 nan 8.150 nan 0.000 0.449 75 R N -0.882 119.586 120.500 -0.053 0.000 2.290 75 R HA 0.126 4.893 4.340 0.712 0.000 0.197 75 R C -0.459 175.689 176.300 -0.254 0.000 0.913 75 R CA 0.222 56.259 56.100 -0.105 0.000 1.040 75 R CB 0.141 30.418 30.300 -0.038 0.000 0.992 75 R HN 0.437 nan 8.270 nan 0.000 0.500 76 N N 1.083 119.558 118.700 -0.375 0.000 2.699 76 N HA -0.164 5.003 4.740 0.712 0.000 0.257 76 N C -1.186 173.884 175.510 -0.733 0.000 1.077 76 N CA 0.995 53.484 53.050 -0.935 0.000 0.702 76 N CB -1.007 36.834 38.487 -1.078 0.000 0.886 76 N HN 0.269 nan 8.380 nan 0.000 0.549 77 I N 0.726 121.180 120.570 -0.195 0.000 2.533 77 I HA 0.328 4.925 4.170 0.712 0.000 0.290 77 I C -0.148 175.922 176.117 -0.078 0.000 1.056 77 I CA -0.912 60.321 61.300 -0.111 0.000 1.057 77 I CB 2.031 39.863 38.000 -0.279 0.000 1.240 77 I HN -0.021 nan 8.210 nan 0.000 0.423 78 L N 7.251 128.402 121.223 -0.119 0.000 2.307 78 L HA 0.561 5.328 4.340 0.712 0.000 0.282 78 L C -1.477 175.307 176.870 -0.143 0.000 1.051 78 L CA 0.038 54.771 54.840 -0.178 0.000 0.804 78 L CB 0.800 42.646 42.059 -0.355 0.000 1.197 78 L HN 0.310 nan 8.230 nan 0.000 0.431 79 Y N 4.593 125.095 120.300 0.336 0.000 2.536 79 Y HA 0.681 5.658 4.550 0.712 0.000 0.347 79 Y C -0.849 175.173 175.900 0.203 0.000 1.000 79 Y CA -0.862 57.406 58.100 0.280 0.000 1.051 79 Y CB 1.958 40.477 38.460 0.099 0.000 1.259 79 Y HN 0.486 nan 8.280 nan 0.000 0.468 80 L N 3.070 124.243 121.223 -0.083 0.000 2.471 80 L HA 0.489 5.256 4.340 0.712 0.000 0.263 80 L C -0.986 175.611 176.870 -0.455 0.000 0.985 80 L CA -0.547 53.953 54.840 -0.566 0.000 0.868 80 L CB 1.222 42.296 42.059 -1.642 0.000 1.203 80 L HN 0.681 nan 8.230 nan 0.000 0.429 81 Q N 4.024 123.652 119.800 -0.287 0.000 2.227 81 Q HA 0.861 5.628 4.340 0.712 0.000 0.245 81 Q C -1.765 173.983 176.000 -0.420 0.000 0.926 81 Q CA -0.071 55.559 55.803 -0.288 0.000 0.895 81 Q CB 1.446 30.085 28.738 -0.165 0.000 1.230 81 Q HN 0.718 nan 8.270 nan 0.000 0.450 82 L N 2.630 123.889 121.223 0.060 0.000 2.666 82 L HA 0.491 5.258 4.340 0.712 0.000 0.259 82 L C -0.925 175.984 176.870 0.065 0.000 0.919 82 L CA -0.516 54.380 54.840 0.093 0.000 0.927 82 L CB 2.181 44.259 42.059 0.032 0.000 1.423 82 L HN 0.671 nan 8.230 nan 0.000 0.426 83 R N 0.589 121.138 120.500 0.082 0.000 2.828 83 R HA 0.534 5.301 4.340 0.712 0.000 0.264 83 R C 0.647 176.983 176.300 0.060 0.000 1.022 83 R CA -0.768 55.361 56.100 0.048 0.000 1.021 83 R CB 1.729 32.045 30.300 0.026 0.000 1.163 83 R HN 0.560 nan 8.270 nan 0.000 0.494 84 S N 1.147 116.870 115.700 0.039 0.000 2.383 84 S HA -0.153 4.744 4.470 0.712 0.000 0.229 84 S C 1.137 175.775 174.600 0.063 0.000 1.030 84 S CA 1.568 59.795 58.200 0.045 0.000 1.002 84 S CB -0.146 63.066 63.200 0.020 0.000 0.829 84 S HN 0.548 nan 8.310 nan 0.000 0.467 85 E N 1.431 121.661 120.200 0.050 0.000 2.463 85 E HA -0.071 4.706 4.350 0.712 0.000 0.201 85 E C 0.990 177.642 176.600 0.087 0.000 1.045 85 E CA 0.671 57.102 56.400 0.052 0.000 0.872 85 E CB -0.186 29.529 29.700 0.025 0.000 0.797 85 E HN 0.405 nan 8.360 nan 0.000 0.538 86 D N 0.208 120.688 120.400 0.133 0.000 2.347 86 D HA -0.019 5.048 4.640 0.712 0.000 0.213 86 D C 0.012 176.486 176.300 0.291 0.000 0.985 86 D CA 0.440 54.589 54.000 0.249 0.000 0.879 86 D CB -0.007 40.993 40.800 0.333 0.000 0.919 86 D HN 0.051 nan 8.370 nan 0.000 0.526 87 T N 1.484 116.154 114.554 0.194 0.000 2.871 87 T HA 0.395 5.172 4.350 0.712 0.000 0.296 87 T C 0.283 175.088 174.700 0.175 0.000 0.998 87 T CA 0.190 62.405 62.100 0.192 0.000 1.162 87 T CB 0.809 69.766 68.868 0.149 0.000 0.947 87 T HN 0.194 nan 8.240 nan 0.000 0.536 88 A N 3.694 126.637 122.820 0.204 0.000 2.415 88 A HA 0.607 5.354 4.320 0.712 0.000 0.294 88 A C -1.413 176.204 177.584 0.056 0.000 1.019 88 A CA -0.974 51.098 52.037 0.058 0.000 0.603 88 A CB 0.716 19.637 19.000 -0.132 0.000 1.382 88 A HN 0.664 nan 8.150 nan 0.000 0.483 89 M N 1.134 120.680 119.600 -0.091 0.000 2.080 89 M HA 0.678 5.585 4.480 0.712 0.000 0.350 89 M C -1.796 174.255 176.300 -0.414 0.000 1.173 89 M CA -0.180 55.020 55.300 -0.165 0.000 1.052 89 M CB -0.139 32.352 32.600 -0.182 0.000 1.577 89 M HN 0.487 nan 8.290 nan 0.000 0.455 90 Y N 4.620 124.756 120.300 -0.274 0.000 2.352 90 Y HA 0.578 5.555 4.550 0.712 0.000 0.326 90 Y C -1.145 174.635 175.900 -0.200 0.000 1.166 90 Y CA -0.030 58.002 58.100 -0.113 0.000 1.182 90 Y CB 1.121 39.605 38.460 0.040 0.000 1.216 90 Y HN 0.578 nan 8.280 nan 0.000 0.474 91 Y N 0.695 121.328 120.300 0.556 0.000 2.492 91 Y HA 0.535 5.512 4.550 0.712 0.000 0.346 91 Y C -0.336 175.798 175.900 0.390 0.000 0.997 91 Y CA -1.608 56.787 58.100 0.492 0.000 1.025 91 Y CB 1.241 40.047 38.460 0.576 0.000 1.263 91 Y HN 0.706 nan 8.280 nan 0.000 0.454 92 c N 0.072 118.776 118.600 0.173 0.000 2.366 92 c HA 0.941 5.938 4.570 0.712 0.000 0.345 92 c C 0.110 174.048 174.090 -0.253 0.000 1.209 92 c CA -0.744 55.299 56.329 -0.477 0.000 2.050 92 c CB 0.998 42.905 42.510 -1.005 0.000 2.359 92 c HN 0.856 nan 8.230 nan 0.000 0.527 93 S N 0.536 116.015 115.700 -0.367 0.000 2.547 93 S HA 0.686 5.583 4.470 0.712 0.000 0.270 93 S C -1.058 173.428 174.600 -0.191 0.000 1.150 93 S CA -0.771 57.162 58.200 -0.445 0.000 0.850 93 S CB 1.207 63.687 63.200 -1.201 0.000 1.118 93 S HN 1.112 nan 8.310 nan 0.000 0.461 94 R N 1.652 122.031 120.500 -0.202 0.000 2.294 94 R HA 0.713 5.480 4.340 0.712 0.000 0.319 94 R C 0.233 176.413 176.300 -0.201 0.000 0.984 94 R CA -0.666 55.338 56.100 -0.160 0.000 0.861 94 R CB 0.864 30.960 30.300 -0.340 0.000 1.104 94 R HN 0.536 nan 8.270 nan 0.000 0.451 95 G N 2.099 110.731 108.800 -0.279 0.000 2.335 95 G HA2 0.075 4.462 3.960 0.712 0.000 0.316 95 G HA3 0.075 4.462 3.960 0.712 0.000 0.316 95 G C -0.890 173.753 174.900 -0.429 0.000 1.129 95 G CA -0.607 43.928 45.100 -0.942 0.000 0.899 95 G HN 0.777 nan 8.290 nan 0.000 0.448 96 D N 2.305 122.456 120.400 -0.416 0.000 2.401 96 D HA 0.164 5.231 4.640 0.712 0.000 0.254 96 D C 1.385 177.426 176.300 -0.432 0.000 1.192 96 D CA 0.080 53.898 54.000 -0.302 0.000 0.885 96 D CB 1.526 42.205 40.800 -0.203 0.000 1.147 96 D HN 0.297 nan 8.370 nan 0.000 0.478 97 A N 4.286 126.743 122.820 -0.604 0.000 2.066 97 A HA -0.142 4.605 4.320 0.712 0.000 0.218 97 A C 1.496 178.860 177.584 -0.367 0.000 1.157 97 A CA 0.868 52.513 52.037 -0.655 0.000 0.670 97 A CB -0.361 18.049 19.000 -0.984 0.000 0.804 97 A HN 0.779 nan 8.150 nan 0.000 0.453 98 Y N -1.107 119.066 120.300 -0.212 0.000 2.301 98 Y HA -0.024 4.953 4.550 0.712 0.000 0.295 98 Y C 2.769 178.596 175.900 -0.123 0.000 1.119 98 Y CA 0.685 58.699 58.100 -0.143 0.000 1.162 98 Y CB 0.088 38.481 38.460 -0.113 0.000 1.046 98 Y HN 0.303 nan 8.280 nan 0.000 0.538 99 S N -0.614 115.095 115.700 0.015 0.000 2.650 99 S HA 0.190 5.087 4.470 0.712 0.000 0.182 99 S C -0.566 173.990 174.600 -0.073 0.000 0.832 99 S CA 0.020 58.208 58.200 -0.020 0.000 0.860 99 S CB -0.153 63.041 63.200 -0.010 0.000 0.818 99 S HN 0.016 nan 8.310 nan 0.000 0.600 100 F N 2.695 122.660 119.950 0.026 0.000 2.382 100 F HA 0.351 5.305 4.527 0.712 0.000 0.361 100 F C 0.597 176.450 175.800 0.087 0.000 1.109 100 F CA -1.198 56.766 58.000 -0.060 0.000 1.031 100 F CB 1.260 40.099 39.000 -0.268 0.000 1.234 100 F HN 0.275 nan 8.300 nan 0.000 0.445 101 D N 0.741 121.185 120.400 0.075 0.000 2.262 101 D HA 0.024 5.091 4.640 0.712 0.000 0.212 101 D C 0.258 176.645 176.300 0.146 0.000 0.964 101 D CA 0.705 54.774 54.000 0.114 0.000 0.875 101 D CB 0.034 40.836 40.800 0.003 0.000 0.996 101 D HN 0.156 nan 8.370 nan 0.000 0.497 102 V N 0.879 120.771 119.914 -0.037 0.000 2.394 102 V HA 0.382 4.929 4.120 0.712 0.000 0.282 102 V C -1.070 175.005 176.094 -0.032 0.000 1.031 102 V CA -0.772 61.508 62.300 -0.033 0.000 0.881 102 V CB 1.136 32.793 31.823 -0.276 0.000 0.982 102 V HN 0.083 nan 8.190 nan 0.000 0.451 103 W N 2.022 123.296 121.300 -0.043 0.000 2.844 103 W HA 0.733 5.821 4.660 0.712 0.000 0.340 103 W C 0.533 177.076 176.519 0.040 0.000 1.093 103 W CA -0.606 56.735 57.345 -0.007 0.000 1.212 103 W CB 1.770 31.191 29.460 -0.066 0.000 1.422 103 W HN 0.762 nan 8.180 nan 0.000 0.515 104 G N 0.745 109.729 108.800 0.305 0.000 2.537 104 G HA2 0.559 4.946 3.960 0.712 0.000 0.273 104 G HA3 0.559 4.946 3.960 0.712 0.000 0.273 104 G C -0.451 174.653 174.900 0.339 0.000 1.189 104 G CA -0.626 44.624 45.100 0.249 0.000 0.881 104 G HN 0.697 nan 8.290 nan 0.000 0.535 105 A N -0.289 122.681 122.820 0.250 0.000 2.425 105 A HA 0.615 5.362 4.320 0.712 0.000 0.242 105 A C 1.129 178.884 177.584 0.285 0.000 1.077 105 A CA 0.339 52.525 52.037 0.249 0.000 0.781 105 A CB -0.007 19.085 19.000 0.152 0.000 1.020 105 A HN 1.460 nan 8.150 nan 0.000 0.494 106 G N 0.425 109.392 108.800 0.278 0.000 2.432 106 G HA2 0.443 4.830 3.960 0.712 0.000 0.239 106 G HA3 0.443 4.830 3.960 0.712 0.000 0.239 106 G C -0.096 174.794 174.900 -0.016 0.000 1.291 106 G CA 0.207 45.284 45.100 -0.037 0.000 0.863 106 G HN 0.721 nan 8.290 nan 0.000 0.560 107 T N 1.758 116.285 114.554 -0.046 0.000 2.791 107 T HA 0.394 5.172 4.350 0.712 0.000 0.288 107 T C 0.307 175.036 174.700 0.047 0.000 0.999 107 T CA -0.236 61.889 62.100 0.042 0.000 0.952 107 T CB 1.264 70.197 68.868 0.108 0.000 0.938 107 T HN 0.444 nan 8.240 nan 0.000 0.444 108 T N 3.428 118.001 114.554 0.032 0.000 2.814 108 T HA 0.407 5.185 4.350 0.712 0.000 0.297 108 T C -0.008 174.724 174.700 0.054 0.000 0.956 108 T CA -0.314 61.815 62.100 0.048 0.000 1.123 108 T CB 0.396 69.275 68.868 0.018 0.000 0.902 108 T HN 0.318 nan 8.240 nan 0.000 0.528 109 V N 4.404 124.386 119.914 0.114 0.000 2.483 109 V HA 0.453 5.000 4.120 0.712 0.000 0.297 109 V C 0.046 176.209 176.094 0.115 0.000 1.027 109 V CA -0.780 61.557 62.300 0.062 0.000 0.855 109 V CB 2.020 33.821 31.823 -0.036 0.000 0.995 109 V HN 0.953 nan 8.190 nan 0.000 0.424 110 T N 4.261 118.870 114.554 0.093 0.000 2.812 110 T HA 0.558 5.335 4.350 0.712 0.000 0.282 110 T C -0.439 174.346 174.700 0.141 0.000 0.990 110 T CA -0.451 61.736 62.100 0.145 0.000 0.960 110 T CB 1.718 70.691 68.868 0.176 0.000 0.948 110 T HN 0.307 nan 8.240 nan 0.000 0.438 111 V N 3.160 123.156 119.914 0.136 0.000 2.334 111 V HA 0.774 5.321 4.120 0.712 0.000 0.281 111 V C 0.039 176.188 176.094 0.093 0.000 1.016 111 V CA -0.403 61.956 62.300 0.097 0.000 0.832 111 V CB 1.048 32.918 31.823 0.077 0.000 0.999 111 V HN 0.943 nan 8.190 nan 0.000 0.439 112 S N 3.364 119.107 115.700 0.071 0.000 2.565 112 S HA 0.702 5.599 4.470 0.712 0.000 0.269 112 S C 0.539 175.078 174.600 -0.102 0.000 1.153 112 S CA 0.283 58.470 58.200 -0.021 0.000 0.835 112 S CB 2.092 65.279 63.200 -0.022 0.000 1.122 112 S HN 0.893 nan 8.310 nan 0.000 0.462 113 A N 1.881 124.602 122.820 -0.165 0.000 2.178 113 A HA 0.681 5.428 4.320 0.712 0.000 0.211 113 A C 1.188 178.620 177.584 -0.255 0.000 1.157 113 A CA 0.739 52.682 52.037 -0.157 0.000 0.780 113 A CB -0.868 18.060 19.000 -0.120 0.000 0.828 113 A HN 1.429 nan 8.150 nan 0.000 0.476 114 A N 1.074 123.602 122.820 -0.487 0.000 2.507 114 A HA 0.400 5.147 4.320 0.712 0.000 0.235 114 A C 0.533 177.800 177.584 -0.529 0.000 1.070 114 A CA 0.373 51.983 52.037 -0.711 0.000 0.768 114 A CB 0.004 18.120 19.000 -1.474 0.000 1.011 114 A HN 0.615 nan 8.150 nan 0.000 0.502 115 K N 0.784 121.037 120.400 -0.245 0.000 2.281 115 K HA 0.536 5.283 4.320 0.712 0.000 0.242 115 K C -0.707 176.014 176.600 0.202 0.000 0.971 115 K CA -0.562 55.730 56.287 0.009 0.000 0.834 115 K CB 0.894 33.399 32.500 0.009 0.000 1.181 115 K HN 0.421 nan 8.250 nan 0.000 0.435 116 T N 2.234 116.959 114.554 0.285 0.000 2.800 116 T HA 0.033 4.811 4.350 0.712 0.000 0.283 116 T C -0.583 174.279 174.700 0.270 0.000 0.999 116 T CA 0.521 62.821 62.100 0.333 0.000 1.176 116 T CB -0.114 68.877 68.868 0.205 0.000 0.973 116 T HN 0.551 nan 8.240 nan 0.000 0.519 117 T N 2.900 117.660 114.554 0.344 0.000 2.937 117 T HA 0.592 5.369 4.350 0.712 0.000 0.297 117 T C 0.062 174.896 174.700 0.224 0.000 0.991 117 T CA -0.740 61.500 62.100 0.234 0.000 0.990 117 T CB 1.483 70.460 68.868 0.183 0.000 0.991 117 T HN 0.736 nan 8.240 nan 0.000 0.440 118 A N 5.200 128.120 122.820 0.165 0.000 2.407 118 A HA 0.661 5.408 4.320 0.712 0.000 0.248 118 A C -2.056 175.524 177.584 -0.007 0.000 1.082 118 A CA -1.200 50.897 52.037 0.099 0.000 0.785 118 A CB -0.217 18.845 19.000 0.103 0.000 1.020 118 A HN 0.552 nan 8.150 nan 0.000 0.489 119 P HA 0.217 nan 4.420 nan 0.000 0.276 119 P C -0.525 176.696 177.300 -0.132 0.000 1.244 119 P CA -0.232 62.818 63.100 -0.083 0.000 0.801 119 P CB 1.025 32.596 31.700 -0.214 0.000 1.006 120 S N 0.465 116.052 115.700 -0.188 0.000 2.457 120 S HA 0.348 5.245 4.470 0.712 0.000 0.289 120 S C -0.079 174.154 174.600 -0.612 0.000 1.163 120 S CA -0.573 57.394 58.200 -0.389 0.000 1.078 120 S CB 0.576 63.519 63.200 -0.429 0.000 0.987 120 S HN 0.194 nan 8.310 nan 0.000 0.482 121 V N 4.979 124.575 119.914 -0.530 0.000 2.357 121 V HA 0.393 4.940 4.120 0.712 0.000 0.284 121 V C -1.316 174.563 176.094 -0.359 0.000 1.018 121 V CA -0.692 61.367 62.300 -0.402 0.000 0.841 121 V CB 0.239 31.928 31.823 -0.224 0.000 0.991 121 V HN 0.749 nan 8.190 nan 0.000 0.437 122 Y N 6.364 126.668 120.300 0.007 0.000 2.352 122 Y HA 0.553 5.526 4.550 0.705 0.000 0.339 122 Y C -2.082 173.836 175.900 0.031 0.000 0.992 122 Y CA -3.406 54.707 58.100 0.021 0.000 1.100 122 Y CB 1.542 40.019 38.460 0.029 0.000 1.192 122 Y HN 0.418 nan 8.280 nan 0.000 0.458 123 P HA 0.247 nan 4.420 nan 0.000 0.279 123 P C -0.943 176.445 177.300 0.146 0.000 1.239 123 P CA -0.191 63.002 63.100 0.155 0.000 0.789 123 P CB 1.539 33.324 31.700 0.142 0.000 0.933 124 L N 2.226 123.529 121.223 0.133 0.000 2.324 124 L HA 0.544 5.311 4.340 0.712 0.000 0.274 124 L C 0.501 177.384 176.870 0.023 0.000 1.012 124 L CA -0.791 54.101 54.840 0.086 0.000 0.859 124 L CB 1.296 43.411 42.059 0.094 0.000 1.224 124 L HN 0.363 nan 8.230 nan 0.000 0.429 125 A N 4.468 127.307 122.820 0.031 0.000 2.306 125 A HA 0.810 5.557 4.320 0.712 0.000 0.314 125 A C -2.256 175.331 177.584 0.005 0.000 1.164 125 A CA -1.315 50.723 52.037 0.002 0.000 0.822 125 A CB 0.198 19.284 19.000 0.144 0.000 1.130 125 A HN 0.446 nan 8.150 nan 0.000 0.496 126 P HA 0.232 nan 4.420 nan 0.000 0.267 126 P C 0.012 177.351 177.300 0.066 0.000 1.201 126 P CA -0.221 62.886 63.100 0.011 0.000 0.775 126 P CB 0.289 32.001 31.700 0.021 0.000 0.854 127 V N -0.023 119.918 119.914 0.046 0.000 3.003 127 V HA 0.164 4.711 4.120 0.712 0.000 0.305 127 V C 0.526 176.656 176.094 0.061 0.000 1.078 127 V CA -1.161 61.168 62.300 0.048 0.000 1.083 127 V CB -0.183 31.657 31.823 0.029 0.000 1.039 127 V HN 0.884 nan 8.190 nan 0.000 0.481 128 C N 2.437 121.770 119.300 0.055 0.000 2.611 128 C HA 0.623 5.510 4.460 0.712 0.000 0.416 128 C C 1.668 176.685 174.990 0.044 0.000 1.366 128 C CA 0.196 59.246 59.018 0.053 0.000 1.761 128 C CB -0.929 26.835 27.740 0.040 0.000 2.619 128 C HN 2.647 nan 8.230 nan 0.000 0.606 129 G N 2.888 111.716 108.800 0.047 0.000 2.176 129 G HA2 -0.193 4.194 3.960 0.712 0.000 0.253 129 G HA3 -0.193 4.194 3.960 0.712 0.000 0.253 129 G C 0.064 174.988 174.900 0.040 0.000 0.979 129 G CA 0.566 45.688 45.100 0.037 0.000 0.641 129 G HN 0.799 nan 8.290 nan 0.000 0.530 130 D N -0.455 119.977 120.400 0.053 0.000 2.500 130 D HA 0.174 5.241 4.640 0.712 0.000 0.217 130 D C 2.272 178.615 176.300 0.073 0.000 1.159 130 D CA 1.015 55.044 54.000 0.049 0.000 0.828 130 D CB 0.051 40.872 40.800 0.036 0.000 1.039 130 D HN 0.492 nan 8.370 nan 0.000 0.512 131 T N -1.884 112.735 114.554 0.109 0.000 3.160 131 T HA -0.006 4.771 4.350 0.712 0.000 0.257 131 T C 1.314 176.089 174.700 0.126 0.000 1.147 131 T CA 0.427 62.634 62.100 0.177 0.000 1.064 131 T CB -0.301 68.711 68.868 0.239 0.000 0.949 131 T HN 0.089 nan 8.240 nan 0.000 0.526 132 T N -0.793 113.807 114.554 0.078 0.000 2.994 132 T HA 0.585 5.362 4.350 0.712 0.000 0.322 132 T C 1.073 175.801 174.700 0.047 0.000 1.199 132 T CA -0.095 62.038 62.100 0.054 0.000 0.945 132 T CB -0.091 68.799 68.868 0.037 0.000 1.754 132 T HN 1.225 nan 8.240 nan 0.000 0.571 133 G N -0.100 108.720 108.800 0.033 0.000 2.814 133 G HA2 -0.149 4.238 3.960 0.712 0.000 0.677 133 G HA3 -0.149 4.238 3.960 0.712 0.000 0.677 133 G C 0.739 175.655 174.900 0.026 0.000 1.429 133 G CA 0.506 45.621 45.100 0.025 0.000 0.868 133 G HN 1.743 nan 8.290 nan 0.000 0.553 134 S N -1.104 114.607 115.700 0.018 0.000 2.447 134 S HA 0.289 5.186 4.470 0.712 0.000 0.233 134 S C 1.243 175.853 174.600 0.017 0.000 1.006 134 S CA 1.785 59.995 58.200 0.016 0.000 0.957 134 S CB -0.293 62.913 63.200 0.010 0.000 0.773 134 S HN 2.427 nan 8.310 nan 0.000 0.507 135 S N -0.664 115.045 115.700 0.016 0.000 2.588 135 S HA 0.766 5.663 4.470 0.712 0.000 0.275 135 S C -1.092 173.515 174.600 0.011 0.000 1.130 135 S CA -0.599 57.606 58.200 0.010 0.000 0.855 135 S CB 1.817 65.013 63.200 -0.006 0.000 1.116 135 S HN 0.593 nan 8.310 nan 0.000 0.472 136 V N 0.971 120.884 119.914 -0.001 0.000 2.823 136 V HA 0.801 5.348 4.120 0.712 0.000 0.312 136 V C -1.021 175.009 176.094 -0.107 0.000 1.072 136 V CA -0.118 62.170 62.300 -0.019 0.000 0.937 136 V CB 2.250 34.105 31.823 0.054 0.000 1.013 136 V HN 1.138 nan 8.190 nan 0.000 0.430 137 T N 7.391 121.867 114.554 -0.131 0.000 2.807 137 T HA 0.652 5.430 4.350 0.712 0.000 0.279 137 T C -0.944 173.599 174.700 -0.260 0.000 0.993 137 T CA -0.377 61.616 62.100 -0.178 0.000 0.970 137 T CB 1.070 69.883 68.868 -0.091 0.000 0.950 137 T HN 0.449 nan 8.240 nan 0.000 0.441 138 L N 2.003 123.005 121.223 -0.368 0.000 2.303 138 L HA 0.935 5.702 4.340 0.712 0.000 0.266 138 L C 0.700 177.451 176.870 -0.199 0.000 1.011 138 L CA -0.610 54.000 54.840 -0.383 0.000 0.818 138 L CB 1.453 43.158 42.059 -0.591 0.000 1.326 138 L HN 0.836 nan 8.230 nan 0.000 0.435 139 G N -0.892 107.927 108.800 0.032 0.000 2.725 139 G HA2 0.568 4.955 3.960 0.712 0.000 0.288 139 G HA3 0.568 4.955 3.960 0.712 0.000 0.288 139 G C -1.983 173.169 174.900 0.419 0.000 1.399 139 G CA -0.373 44.887 45.100 0.266 0.000 0.859 139 G HN 0.633 nan 8.290 nan 0.000 0.479 140 c N 0.460 119.283 118.600 0.371 0.000 2.551 140 c HA 0.712 5.709 4.570 0.712 0.000 0.332 140 c C -1.176 172.996 174.090 0.137 0.000 1.139 140 c CA -0.705 55.727 56.329 0.173 0.000 1.328 140 c CB 0.370 42.834 42.510 -0.075 0.000 1.903 140 c HN 0.809 nan 8.230 nan 0.000 0.459 141 L N 6.908 128.207 121.223 0.127 0.000 2.305 141 L HA 0.744 5.511 4.340 0.712 0.000 0.284 141 L C -0.719 176.185 176.870 0.057 0.000 1.013 141 L CA 0.041 54.966 54.840 0.141 0.000 0.819 141 L CB 1.599 43.795 42.059 0.230 0.000 1.227 141 L HN 0.514 nan 8.230 nan 0.000 0.417 142 V N 5.760 125.704 119.914 0.051 0.000 2.311 142 V HA 0.473 5.020 4.120 0.712 0.000 0.275 142 V C -0.043 176.132 176.094 0.135 0.000 1.022 142 V CA -0.626 61.671 62.300 -0.005 0.000 0.830 142 V CB 0.941 32.733 31.823 -0.053 0.000 1.012 142 V HN 0.746 nan 8.190 nan 0.000 0.452 143 K N 3.138 123.576 120.400 0.063 0.000 2.316 143 K HA 0.646 5.393 4.320 0.712 0.000 0.251 143 K C 0.613 177.286 176.600 0.123 0.000 0.934 143 K CA 0.057 56.425 56.287 0.135 0.000 0.802 143 K CB 1.799 34.406 32.500 0.179 0.000 1.171 143 K HN 0.893 nan 8.250 nan 0.000 0.426 144 G N 3.247 112.106 108.800 0.098 0.000 2.298 144 G HA2 -0.265 4.122 3.960 0.712 0.000 0.287 144 G HA3 -0.265 4.122 3.960 0.712 0.000 0.287 144 G C -0.807 174.154 174.900 0.101 0.000 1.075 144 G CA 0.889 46.022 45.100 0.055 0.000 0.960 144 G HN 0.619 nan 8.290 nan 0.000 0.502 145 Y N -2.074 118.248 120.300 0.037 0.000 2.567 145 Y HA 0.891 5.867 4.550 0.711 0.000 0.333 145 Y C -0.441 175.602 175.900 0.239 0.000 1.106 145 Y CA -3.206 54.882 58.100 -0.019 0.000 1.157 145 Y CB 1.531 39.790 38.460 -0.335 0.000 1.277 145 Y HN 0.474 nan 8.280 nan 0.000 0.490 146 F N 3.182 123.272 119.950 0.233 0.000 2.654 146 F HA 0.601 5.555 4.527 0.711 0.000 0.314 146 F C -3.055 172.991 175.800 0.409 0.000 1.116 146 F CA -1.929 56.257 58.000 0.309 0.000 1.017 146 F CB 2.295 41.397 39.000 0.171 0.000 1.285 146 F HN 0.467 nan 8.300 nan 0.000 0.448 147 P HA 0.301 nan 4.420 nan 0.000 0.310 147 P C -1.137 176.061 177.300 -0.170 0.000 1.309 147 P CA -0.306 62.239 63.100 -0.925 0.000 0.769 147 P CB 1.410 32.510 31.700 -1.000 0.000 1.327 148 E N 0.070 120.028 120.200 -0.403 0.000 2.374 148 E HA 0.292 5.069 4.350 0.712 0.000 0.260 148 E C -1.731 174.799 176.600 -0.117 0.000 1.101 148 E CA -1.177 55.086 56.400 -0.229 0.000 0.907 148 E CB -0.028 29.388 29.700 -0.473 0.000 1.014 148 E HN 0.466 nan 8.360 nan 0.000 0.427 149 P HA 0.358 nan 4.420 nan 0.000 0.321 149 P C -1.200 176.103 177.300 0.006 0.000 1.277 149 P CA -0.561 62.529 63.100 -0.017 0.000 0.839 149 P CB 1.283 32.950 31.700 -0.056 0.000 1.352 150 V N -3.915 115.934 119.914 -0.108 0.000 3.001 150 V HA 0.881 5.428 4.120 0.712 0.000 0.314 150 V C -0.426 175.586 176.094 -0.137 0.000 1.099 150 V CA -0.753 61.436 62.300 -0.185 0.000 0.989 150 V CB 1.184 32.714 31.823 -0.488 0.000 1.040 150 V HN 0.817 nan 8.190 nan 0.000 0.434 151 T N 1.358 115.835 114.554 -0.128 0.000 2.824 151 T HA 0.761 5.538 4.350 0.712 0.000 0.282 151 T C -0.895 173.723 174.700 -0.136 0.000 0.993 151 T CA -0.487 61.549 62.100 -0.107 0.000 0.967 151 T CB 1.417 70.235 68.868 -0.083 0.000 0.960 151 T HN 1.155 nan 8.240 nan 0.000 0.441 152 L N 3.531 124.672 121.223 -0.136 0.000 2.386 152 L HA 0.849 5.616 4.340 0.712 0.000 0.271 152 L C -0.377 176.382 176.870 -0.186 0.000 0.993 152 L CA -0.357 54.365 54.840 -0.197 0.000 0.819 152 L CB 2.159 44.087 42.059 -0.218 0.000 1.294 152 L HN 1.147 nan 8.230 nan 0.000 0.414 153 T N -0.905 113.498 114.554 -0.251 0.000 2.865 153 T HA 0.578 5.355 4.350 0.712 0.000 0.294 153 T C -1.463 173.057 174.700 -0.301 0.000 1.119 153 T CA -0.645 61.356 62.100 -0.166 0.000 1.007 153 T CB 1.267 70.094 68.868 -0.068 0.000 1.225 153 T HN 0.572 nan 8.240 nan 0.000 0.515 154 W N 0.762 122.046 121.300 -0.027 0.000 2.656 154 W HA 0.558 5.636 4.660 0.696 0.000 0.327 154 W C -0.016 176.495 176.519 -0.014 0.000 1.041 154 W CA -0.332 57.000 57.345 -0.022 0.000 1.229 154 W CB 1.122 30.564 29.460 -0.030 0.000 1.397 154 W HN 0.839 nan 8.180 nan 0.000 0.479 155 N N 1.790 120.624 118.700 0.224 0.000 2.727 155 N HA -0.242 4.925 4.740 0.712 0.000 0.249 155 N C 0.174 175.732 175.510 0.080 0.000 1.048 155 N CA 1.668 54.801 53.050 0.139 0.000 0.714 155 N CB -1.646 36.928 38.487 0.145 0.000 0.959 155 N HN 0.505 nan 8.380 nan 0.000 0.544 156 S N -2.924 112.802 115.700 0.043 0.000 3.533 156 S HA -0.143 4.754 4.470 0.712 0.000 0.347 156 S C 1.428 176.042 174.600 0.023 0.000 1.101 156 S CA 1.768 59.977 58.200 0.015 0.000 1.009 156 S CB -1.556 61.652 63.200 0.013 0.000 0.916 156 S HN 1.601 nan 8.310 nan 0.000 0.496 157 G N -0.793 108.034 108.800 0.044 0.000 2.234 157 G HA2 -0.330 4.057 3.960 0.712 0.000 0.235 157 G HA3 -0.330 4.057 3.960 0.712 0.000 0.235 157 G C 0.901 175.829 174.900 0.047 0.000 0.997 157 G CA 0.654 45.779 45.100 0.041 0.000 0.623 157 G HN 0.795 nan 8.290 nan 0.000 0.514 158 S N -0.685 115.047 115.700 0.053 0.000 2.399 158 S HA 0.093 4.990 4.470 0.712 0.000 0.231 158 S C 0.888 175.515 174.600 0.046 0.000 1.022 158 S CA 1.202 59.428 58.200 0.044 0.000 0.983 158 S CB -0.009 63.219 63.200 0.046 0.000 0.803 158 S HN 0.591 nan 8.310 nan 0.000 0.480 159 L N 2.229 123.498 121.223 0.076 0.000 2.287 159 L HA 0.370 5.138 4.340 0.712 0.000 0.280 159 L C 0.819 177.729 176.870 0.066 0.000 1.055 159 L CA -0.096 54.778 54.840 0.057 0.000 0.863 159 L CB 0.596 42.701 42.059 0.076 0.000 1.245 159 L HN 0.092 nan 8.230 nan 0.000 0.432 160 S N 0.460 116.171 115.700 0.019 0.000 2.539 160 S HA 0.211 5.109 4.470 0.712 0.000 0.226 160 S C 0.869 175.445 174.600 -0.039 0.000 1.054 160 S CA 0.043 58.249 58.200 0.010 0.000 0.910 160 S CB 0.049 63.252 63.200 0.005 0.000 0.818 160 S HN 0.506 nan 8.310 nan 0.000 0.490 161 S N 0.575 116.240 115.700 -0.058 0.000 2.586 161 S HA 0.532 5.429 4.470 0.712 0.000 0.274 161 S C 1.104 175.621 174.600 -0.140 0.000 1.281 161 S CA 0.459 58.605 58.200 -0.089 0.000 1.035 161 S CB 0.400 63.562 63.200 -0.065 0.000 0.962 161 S HN 1.499 nan 8.310 nan 0.000 0.512 162 G N 1.808 110.498 108.800 -0.182 0.000 2.160 162 G HA2 -0.187 4.200 3.960 0.712 0.000 0.251 162 G HA3 -0.187 4.200 3.960 0.712 0.000 0.251 162 G C -0.099 174.604 174.900 -0.327 0.000 1.008 162 G CA 0.285 45.248 45.100 -0.230 0.000 0.724 162 G HN 0.894 nan 8.290 nan 0.000 0.514 163 V N -0.281 119.418 119.914 -0.358 0.000 2.630 163 V HA 0.700 5.247 4.120 0.712 0.000 0.305 163 V C 0.016 175.830 176.094 -0.466 0.000 1.046 163 V CA -0.762 61.359 62.300 -0.297 0.000 0.934 163 V CB 1.841 33.622 31.823 -0.070 0.000 1.003 163 V HN 0.404 nan 8.190 nan 0.000 0.451 164 H N 0.872 119.899 119.070 -0.070 0.000 3.078 164 H HA 0.458 5.439 4.556 0.709 0.000 0.319 164 H C -0.609 174.537 175.328 -0.303 0.000 0.995 164 H CA -0.324 55.558 56.048 -0.277 0.000 1.417 164 H CB 1.506 31.054 29.762 -0.356 0.000 1.598 164 H HN 0.625 nan 8.280 nan 0.000 0.515 165 T N 4.459 118.910 114.554 -0.172 0.000 2.756 165 T HA 0.278 5.055 4.350 0.712 0.000 0.290 165 T C -0.231 174.365 174.700 -0.173 0.000 0.985 165 T CA -0.582 61.499 62.100 -0.032 0.000 0.955 165 T CB 0.135 69.025 68.868 0.036 0.000 0.930 165 T HN 0.196 nan 8.240 nan 0.000 0.451 166 F N 3.324 123.343 119.950 0.114 0.000 2.370 166 F HA 0.434 5.385 4.527 0.707 0.000 0.324 166 F C -1.738 174.111 175.800 0.082 0.000 1.116 166 F CA -2.532 55.522 58.000 0.090 0.000 1.123 166 F CB -0.113 38.936 39.000 0.081 0.000 1.238 166 F HN 0.321 nan 8.300 nan 0.000 0.536 167 P HA 0.181 nan 4.420 nan 0.000 0.268 167 P C -0.896 176.519 177.300 0.191 0.000 1.205 167 P CA -0.229 62.971 63.100 0.167 0.000 0.771 167 P CB 0.500 32.282 31.700 0.136 0.000 0.858 168 A N 2.609 125.534 122.820 0.175 0.000 2.425 168 A HA 0.485 5.232 4.320 0.712 0.000 0.242 168 A C 0.130 177.841 177.584 0.212 0.000 1.077 168 A CA -0.064 52.102 52.037 0.216 0.000 0.781 168 A CB -0.080 19.058 19.000 0.230 0.000 1.020 168 A HN 0.468 nan 8.150 nan 0.000 0.494 169 V N -0.142 119.888 119.914 0.194 0.000 2.962 169 V HA 0.717 5.264 4.120 0.712 0.000 0.313 169 V C -0.378 175.748 176.094 0.053 0.000 1.099 169 V CA -1.003 61.374 62.300 0.129 0.000 0.971 169 V CB 1.389 33.256 31.823 0.074 0.000 1.028 169 V HN 0.781 nan 8.190 nan 0.000 0.430 170 L N 3.194 124.394 121.223 -0.039 0.000 2.350 170 L HA 0.701 5.468 4.340 0.712 0.000 0.275 170 L C -0.085 176.708 176.870 -0.128 0.000 1.099 170 L CA -0.060 54.657 54.840 -0.204 0.000 0.808 170 L CB 1.455 43.369 42.059 -0.242 0.000 1.149 170 L HN 1.036 nan 8.230 nan 0.000 0.442 171 Q N 1.317 121.026 119.800 -0.152 0.000 2.380 171 Q HA 0.297 5.064 4.340 0.712 0.000 0.245 171 Q C -0.570 175.368 176.000 -0.103 0.000 0.893 171 Q CA -0.696 55.051 55.803 -0.094 0.000 0.922 171 Q CB 1.544 30.251 28.738 -0.052 0.000 1.432 171 Q HN 0.486 nan 8.270 nan 0.000 0.434 172 S N 2.466 118.111 115.700 -0.091 0.000 3.698 172 S HA -0.191 4.706 4.470 0.712 0.000 0.338 172 S C -0.120 174.404 174.600 -0.125 0.000 1.089 172 S CA 1.257 59.405 58.200 -0.087 0.000 0.991 172 S CB -1.478 61.685 63.200 -0.061 0.000 0.909 172 S HN 1.085 nan 8.310 nan 0.000 0.485 173 D N -1.506 118.798 120.400 -0.161 0.000 3.059 173 D HA -0.199 4.868 4.640 0.712 0.000 0.213 173 D C -0.058 176.077 176.300 -0.275 0.000 1.144 173 D CA 1.905 55.775 54.000 -0.218 0.000 0.975 173 D CB -0.779 39.897 40.800 -0.207 0.000 1.125 173 D HN 0.679 nan 8.370 nan 0.000 0.412 174 L N -0.647 120.426 121.223 -0.250 0.000 2.319 174 L HA 0.582 5.349 4.340 0.712 0.000 0.267 174 L C 0.065 176.698 176.870 -0.395 0.000 1.011 174 L CA -1.207 53.498 54.840 -0.226 0.000 0.818 174 L CB 1.000 43.002 42.059 -0.095 0.000 1.316 174 L HN -0.175 nan 8.230 nan 0.000 0.432 175 Y N -0.361 119.721 120.300 -0.364 0.000 2.307 175 Y HA 0.470 5.446 4.550 0.710 0.000 0.324 175 Y C 0.325 175.909 175.900 -0.525 0.000 1.238 175 Y CA -0.210 57.550 58.100 -0.566 0.000 1.280 175 Y CB 1.695 39.552 38.460 -1.006 0.000 1.248 175 Y HN 0.376 nan 8.280 nan 0.000 0.508 176 T N 4.218 118.760 114.554 -0.020 0.000 2.952 176 T HA 0.579 5.356 4.350 0.712 0.000 0.305 176 T C -1.469 173.365 174.700 0.224 0.000 1.064 176 T CA -0.700 61.481 62.100 0.135 0.000 1.008 176 T CB 1.140 70.059 68.868 0.085 0.000 1.078 176 T HN 0.591 nan 8.240 nan 0.000 0.459 177 L N 2.280 123.677 121.223 0.291 0.000 2.359 177 L HA 0.945 5.712 4.340 0.712 0.000 0.256 177 L C -0.978 176.011 176.870 0.199 0.000 1.026 177 L CA -0.509 54.481 54.840 0.251 0.000 0.828 177 L CB 2.157 44.383 42.059 0.279 0.000 1.406 177 L HN 0.804 nan 8.230 nan 0.000 0.413 178 S N 1.042 116.882 115.700 0.233 0.000 2.618 178 S HA 0.817 5.714 4.470 0.712 0.000 0.277 178 S C -1.042 173.793 174.600 0.392 0.000 1.138 178 S CA -0.582 57.762 58.200 0.240 0.000 0.844 178 S CB 1.782 65.074 63.200 0.154 0.000 1.127 178 S HN 0.815 nan 8.310 nan 0.000 0.474 179 S N 0.562 116.493 115.700 0.385 0.000 2.536 179 S HA 0.784 5.681 4.470 0.712 0.000 0.271 179 S C -1.053 173.881 174.600 0.557 0.000 1.134 179 S CA -0.289 58.201 58.200 0.483 0.000 0.897 179 S CB 1.387 64.820 63.200 0.389 0.000 1.094 179 S HN 1.620 nan 8.310 nan 0.000 0.473 180 S N 2.239 118.220 115.700 0.468 0.000 2.566 180 S HA 0.872 5.769 4.470 0.712 0.000 0.298 180 S C -1.045 173.501 174.600 -0.091 0.000 1.083 180 S CA -0.737 57.598 58.200 0.225 0.000 0.978 180 S CB 1.596 64.949 63.200 0.254 0.000 1.073 180 S HN 1.101 nan 8.310 nan 0.000 0.491 181 V N 1.673 121.297 119.914 -0.484 0.000 2.760 181 V HA 0.727 5.274 4.120 0.712 0.000 0.309 181 V C -1.108 174.710 176.094 -0.460 0.000 1.077 181 V CA -0.106 61.773 62.300 -0.703 0.000 0.910 181 V CB 2.257 33.167 31.823 -1.522 0.000 1.008 181 V HN 1.149 nan 8.190 nan 0.000 0.424 182 T N 6.140 120.511 114.554 -0.305 0.000 2.792 182 T HA 0.734 5.511 4.350 0.712 0.000 0.280 182 T C -0.525 174.072 174.700 -0.171 0.000 0.990 182 T CA -0.316 61.666 62.100 -0.196 0.000 0.960 182 T CB 1.376 70.183 68.868 -0.102 0.000 0.939 182 T HN 1.105 nan 8.240 nan 0.000 0.439 183 V N 0.150 119.984 119.914 -0.134 0.000 3.160 183 V HA 0.858 5.405 4.120 0.712 0.000 0.310 183 V C 0.245 176.324 176.094 -0.025 0.000 1.181 183 V CA -1.368 60.886 62.300 -0.077 0.000 1.047 183 V CB 1.349 33.133 31.823 -0.066 0.000 1.068 183 V HN 0.905 nan 8.190 nan 0.000 0.441 184 T N -0.346 114.207 114.554 -0.001 0.000 2.930 184 T HA 0.184 4.961 4.350 0.712 0.000 0.306 184 T C 1.405 176.135 174.700 0.050 0.000 1.045 184 T CA 0.391 62.502 62.100 0.018 0.000 1.134 184 T CB 0.805 69.683 68.868 0.016 0.000 0.961 184 T HN 1.739 nan 8.240 nan 0.000 0.545 185 S N 2.277 118.009 115.700 0.055 0.000 2.440 185 S HA -0.175 4.722 4.470 0.712 0.000 0.240 185 S C 2.014 176.664 174.600 0.082 0.000 1.014 185 S CA 1.132 59.384 58.200 0.086 0.000 0.980 185 S CB -0.927 62.312 63.200 0.065 0.000 0.775 185 S HN 0.716 nan 8.310 nan 0.000 0.499 186 S N 1.898 117.631 115.700 0.054 0.000 2.355 186 S HA -0.086 4.811 4.470 0.712 0.000 0.222 186 S C 2.090 176.720 174.600 0.049 0.000 1.031 186 S CA 1.518 59.741 58.200 0.038 0.000 0.993 186 S CB -1.055 62.160 63.200 0.025 0.000 0.859 186 S HN 0.722 nan 8.310 nan 0.000 0.453 187 T N 0.796 115.392 114.554 0.071 0.000 2.486 187 T HA -0.188 4.589 4.350 0.712 0.000 0.257 187 T C 0.502 175.285 174.700 0.138 0.000 1.175 187 T CA 1.214 63.369 62.100 0.092 0.000 1.207 187 T CB -0.448 68.479 68.868 0.098 0.000 0.864 187 T HN 0.524 nan 8.240 nan 0.000 0.405 188 W N 2.778 124.071 121.300 -0.012 0.000 2.184 188 W HA 0.311 4.992 4.660 0.035 0.000 0.338 188 W C -2.216 174.302 176.519 -0.002 0.000 1.257 188 W CA -2.165 55.178 57.345 -0.005 0.000 1.243 188 W CB 0.741 30.194 29.460 -0.012 0.000 1.122 188 W HN 0.121 nan 8.180 nan 0.000 0.585 189 P HA -0.085 nan 4.420 nan 0.000 0.234 189 P C 1.791 178.770 177.300 -0.536 0.000 1.175 189 P CA 1.188 63.464 63.100 -1.374 0.000 0.801 189 P CB 0.354 31.100 31.700 -1.590 0.000 0.891 190 S N -0.670 114.855 115.700 -0.292 0.000 2.399 190 S HA -0.213 4.684 4.470 0.712 0.000 0.235 190 S C 0.977 175.528 174.600 -0.081 0.000 1.063 190 S CA 1.452 59.563 58.200 -0.148 0.000 1.070 190 S CB -0.615 62.533 63.200 -0.087 0.000 0.904 190 S HN 0.217 nan 8.310 nan 0.000 0.456 191 Q N 1.061 120.843 119.800 -0.029 0.000 2.214 191 Q HA 0.419 5.186 4.340 0.712 0.000 0.251 191 Q C -0.244 175.827 176.000 0.117 0.000 0.936 191 Q CA -0.443 55.386 55.803 0.045 0.000 0.894 191 Q CB 1.632 30.412 28.738 0.070 0.000 1.252 191 Q HN 0.523 nan 8.270 nan 0.000 0.448 192 S N 1.298 117.075 115.700 0.129 0.000 2.562 192 S HA 0.580 5.477 4.470 0.712 0.000 0.275 192 S C -0.203 174.539 174.600 0.236 0.000 1.281 192 S CA -0.599 57.716 58.200 0.192 0.000 1.045 192 S CB 0.461 63.739 63.200 0.130 0.000 0.962 192 S HN 0.491 nan 8.310 nan 0.000 0.503 193 I N 2.445 123.199 120.570 0.307 0.000 2.478 193 I HA 0.358 4.955 4.170 0.712 0.000 0.287 193 I C -0.577 175.718 176.117 0.296 0.000 1.042 193 I CA -0.340 61.119 61.300 0.264 0.000 1.067 193 I CB 2.371 40.459 38.000 0.147 0.000 1.233 193 I HN 0.675 nan 8.210 nan 0.000 0.431 194 T N 4.131 118.862 114.554 0.295 0.000 2.876 194 T HA 0.244 5.021 4.350 0.712 0.000 0.289 194 T C -0.929 173.823 174.700 0.087 0.000 1.014 194 T CA -0.413 61.802 62.100 0.191 0.000 0.986 194 T CB 1.900 70.828 68.868 0.101 0.000 1.021 194 T HN 0.603 nan 8.240 nan 0.000 0.458 195 c N 4.633 123.131 118.600 -0.171 0.000 2.307 195 c HA 0.552 5.549 4.570 0.712 0.000 0.340 195 c C -0.462 173.407 174.090 -0.369 0.000 1.275 195 c CA -0.778 55.165 56.329 -0.644 0.000 1.811 195 c CB -1.093 40.982 42.510 -0.725 0.000 2.372 195 c HN 0.793 nan 8.230 nan 0.000 0.531 196 N N 5.252 123.728 118.700 -0.372 0.000 2.446 196 N HA 0.450 5.617 4.740 0.712 0.000 0.265 196 N C -1.252 174.115 175.510 -0.237 0.000 0.975 196 N CA -0.292 52.622 53.050 -0.226 0.000 0.928 196 N CB 1.964 40.361 38.487 -0.150 0.000 1.160 196 N HN 0.471 nan 8.380 nan 0.000 0.495 197 V N 1.049 120.845 119.914 -0.198 0.000 2.444 197 V HA 0.647 5.194 4.120 0.712 0.000 0.294 197 V C -0.091 175.919 176.094 -0.141 0.000 1.022 197 V CA -0.890 61.294 62.300 -0.194 0.000 0.850 197 V CB 1.339 33.028 31.823 -0.223 0.000 0.992 197 V HN 0.764 nan 8.190 nan 0.000 0.426 198 A N 3.271 126.016 122.820 -0.125 0.000 2.304 198 A HA 0.693 5.440 4.320 0.712 0.000 0.323 198 A C -0.481 177.074 177.584 -0.049 0.000 1.195 198 A CA -0.460 51.529 52.037 -0.080 0.000 0.826 198 A CB 0.581 19.535 19.000 -0.076 0.000 1.184 198 A HN 0.994 nan 8.150 nan 0.000 0.496 199 H N 5.480 124.463 119.070 -0.145 0.000 2.675 199 H HA 0.249 5.232 4.556 0.713 0.000 0.258 199 H C -2.021 173.254 175.328 -0.089 0.000 1.271 199 H CA -1.937 54.023 56.048 -0.147 0.000 1.462 199 H CB 1.664 31.335 29.762 -0.151 0.000 1.467 199 H HN 0.504 nan 8.280 nan 0.000 0.501 200 P HA -0.216 nan 4.420 nan 0.000 0.216 200 P C 1.419 178.531 177.300 -0.314 0.000 1.154 200 P CA 1.648 64.612 63.100 -0.227 0.000 0.865 200 P CB 0.202 31.806 31.700 -0.161 0.000 0.789 201 A N 0.716 123.212 122.820 -0.541 0.000 1.986 201 A HA -0.180 4.567 4.320 0.712 0.000 0.220 201 A C 2.210 179.629 177.584 -0.274 0.000 1.171 201 A CA 2.586 54.371 52.037 -0.421 0.000 0.640 201 A CB -1.349 17.366 19.000 -0.475 0.000 0.811 201 A HN 0.462 nan 8.150 nan 0.000 0.451 202 S N -2.601 112.913 115.700 -0.310 0.000 2.554 202 S HA 0.321 5.218 4.470 0.712 0.000 0.226 202 S C 0.532 175.115 174.600 -0.028 0.000 0.980 202 S CA 0.705 58.882 58.200 -0.039 0.000 0.939 202 S CB -0.151 63.152 63.200 0.171 0.000 0.832 202 S HN 0.762 nan 8.310 nan 0.000 0.486 203 S N 1.574 117.227 115.700 -0.079 0.000 3.581 203 S HA -0.141 4.756 4.470 0.712 0.000 0.354 203 S C 0.367 174.954 174.600 -0.021 0.000 1.059 203 S CA 1.051 59.222 58.200 -0.049 0.000 1.060 203 S CB -2.519 60.661 63.200 -0.033 0.000 0.908 203 S HN 1.127 nan 8.310 nan 0.000 0.475 204 T N -1.197 113.354 114.554 -0.004 0.000 2.855 204 T HA 0.728 5.505 4.350 0.712 0.000 0.281 204 T C -0.793 173.901 174.700 -0.010 0.000 1.007 204 T CA -0.896 61.209 62.100 0.008 0.000 1.009 204 T CB 2.214 71.106 68.868 0.040 0.000 0.983 204 T HN 0.053 nan 8.240 nan 0.000 0.455 205 K N 2.757 123.142 120.400 -0.024 0.000 2.613 205 K HA 0.512 5.259 4.320 0.712 0.000 0.248 205 K C -1.785 174.786 176.600 -0.048 0.000 0.959 205 K CA -0.680 55.581 56.287 -0.042 0.000 0.855 205 K CB 1.785 34.261 32.500 -0.040 0.000 1.143 205 K HN 0.644 nan 8.250 nan 0.000 0.437 206 V N 3.706 123.578 119.914 -0.069 0.000 2.555 206 V HA 0.457 5.004 4.120 0.712 0.000 0.302 206 V C -0.446 175.596 176.094 -0.088 0.000 1.038 206 V CA -0.842 61.414 62.300 -0.072 0.000 0.887 206 V CB 1.953 33.724 31.823 -0.088 0.000 0.991 206 V HN 0.630 nan 8.190 nan 0.000 0.434 207 D N 3.322 123.683 120.400 -0.065 0.000 2.375 207 D HA 0.532 5.600 4.640 0.712 0.000 0.247 207 D C -0.684 175.590 176.300 -0.044 0.000 1.061 207 D CA -0.636 53.326 54.000 -0.064 0.000 0.834 207 D CB 2.745 43.523 40.800 -0.037 0.000 1.247 207 D HN 0.287 nan 8.370 nan 0.000 0.489 208 K N 1.631 122.000 120.400 -0.052 0.000 2.545 208 K HA 0.275 5.022 4.320 0.712 0.000 0.252 208 K C -0.804 175.821 176.600 0.041 0.000 0.948 208 K CA -0.570 55.714 56.287 -0.005 0.000 0.827 208 K CB 1.344 33.835 32.500 -0.016 0.000 1.128 208 K HN 0.081 nan 8.250 nan 0.000 0.429 209 K N 3.629 124.078 120.400 0.081 0.000 2.249 209 K HA 0.330 5.077 4.320 0.712 0.000 0.280 209 K C -0.117 176.592 176.600 0.181 0.000 1.033 209 K CA -0.630 55.739 56.287 0.137 0.000 0.946 209 K CB 0.738 33.315 32.500 0.129 0.000 1.005 209 K HN 0.378 nan 8.250 nan 0.000 0.469 210 I N 3.728 124.446 120.570 0.247 0.000 2.301 210 I HA 0.151 4.748 4.170 0.712 0.000 0.292 210 I C 0.198 176.593 176.117 0.463 0.000 1.046 210 I CA 0.053 61.508 61.300 0.260 0.000 1.282 210 I CB 0.319 38.389 38.000 0.116 0.000 1.409 210 I HN 0.590 nan 8.210 nan 0.000 0.484 211 E N 7.499 127.932 120.200 0.389 0.000 2.227 211 E HA 0.491 5.268 4.350 0.712 0.000 0.268 211 E C -2.090 174.755 176.600 0.407 0.000 0.907 211 E CA -1.614 55.022 56.400 0.392 0.000 0.786 211 E CB 1.979 31.795 29.700 0.194 0.000 1.191 211 E HN 0.397 nan 8.360 nan 0.000 0.411 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.245 63.100 0.241 0.000 0.800 212 P CB 0.000 31.672 31.700 -0.047 0.000 0.726