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 3kl2_1_H DATA FIRST_RESID 36 DATA SEQUENCE LELDPARTAI VLIEYQNEFT SDGGVLHGAV ADVMQHTGML ANTVAVVDAA DATA SEQUENCE RQAGVPIMHA PITFAEGYGE LTRHPYGILK GVVDGKAFVK GTWGAAIVDE DATA SEQUENCE LAPVNGDIVI EGKRGLDTFA STNLDFILRS KGVDTIVLGG FLTNCCVEST DATA SEQUENCE MRTGYERGFR VITLTDCVAA TSQEEHNNAI SYDFPMFSVP MTSADVIAAL 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.878 176.870 0.013 0.000 1.165 36 L CA 0.000 54.849 54.840 0.014 0.000 0.813 36 L CB 0.000 42.070 42.059 0.018 0.000 0.961 37 E N 4.765 124.973 120.200 0.013 0.000 2.227 37 E HA 0.822 5.179 4.350 0.011 0.000 0.268 37 E C -1.676 174.932 176.600 0.012 0.000 0.907 37 E CA -0.510 55.896 56.400 0.011 0.000 0.786 37 E CB 2.721 32.426 29.700 0.008 0.000 1.191 37 E HN 0.621 nan 8.360 nan 0.000 0.411 38 L N 1.712 122.942 121.223 0.011 0.000 2.322 38 L HA 0.417 4.763 4.340 0.011 0.000 0.281 38 L C -0.575 176.301 176.870 0.010 0.000 1.014 38 L CA -1.183 53.664 54.840 0.012 0.000 0.815 38 L CB 2.113 44.178 42.059 0.009 0.000 1.247 38 L HN 0.627 nan 8.230 nan 0.000 0.421 39 D N 4.566 124.973 120.400 0.012 0.000 2.313 39 D HA 0.209 4.855 4.640 0.011 0.000 0.239 39 D C -1.772 174.534 176.300 0.010 0.000 1.142 39 D CA -1.932 52.074 54.000 0.010 0.000 0.847 39 D CB 2.091 42.898 40.800 0.012 0.000 1.082 39 D HN 0.181 nan 8.370 nan 0.000 0.480 40 P HA -0.093 nan 4.420 nan 0.000 0.215 40 P C 0.858 178.161 177.300 0.005 0.000 1.153 40 P CA 1.154 64.256 63.100 0.003 0.000 0.853 40 P CB 0.183 31.884 31.700 0.001 0.000 0.788 41 A N -0.671 122.153 122.820 0.006 0.000 2.172 41 A HA -0.083 4.244 4.320 0.011 0.000 0.216 41 A C 1.788 179.381 177.584 0.014 0.000 1.154 41 A CA 1.068 53.110 52.037 0.008 0.000 0.701 41 A CB -0.768 18.236 19.000 0.006 0.000 0.789 41 A HN 0.146 nan 8.150 nan 0.000 0.465 42 R N -0.982 119.529 120.500 0.019 0.000 2.600 42 R HA 0.178 4.525 4.340 0.011 0.000 0.392 42 R C -0.722 175.604 176.300 0.043 0.000 1.032 42 R CA 0.088 56.208 56.100 0.033 0.000 1.139 42 R CB 0.825 31.144 30.300 0.031 0.000 1.400 42 R HN 0.278 nan 8.270 nan 0.000 0.566 43 T N 0.283 114.852 114.554 0.025 0.000 2.932 43 T HA 0.782 5.138 4.350 0.011 0.000 0.289 43 T C -0.778 173.920 174.700 -0.003 0.000 1.039 43 T CA -0.680 61.431 62.100 0.017 0.000 1.024 43 T CB 2.162 71.034 68.868 0.007 0.000 1.090 43 T HN 0.164 nan 8.240 nan 0.000 0.496 44 A N 1.732 124.538 122.820 -0.025 0.000 2.515 44 A HA 0.749 5.075 4.320 0.011 0.000 0.298 44 A C -1.350 176.190 177.584 -0.074 0.000 1.059 44 A CA -0.739 51.266 52.037 -0.053 0.000 0.698 44 A CB 1.092 20.051 19.000 -0.068 0.000 1.289 44 A HN 0.666 nan 8.150 nan 0.000 0.404 45 I N 2.241 122.756 120.570 -0.092 0.000 2.315 45 I HA 0.348 4.525 4.170 0.011 0.000 0.291 45 I C -0.383 175.644 176.117 -0.149 0.000 1.006 45 I CA -0.468 60.764 61.300 -0.113 0.000 1.265 45 I CB 0.881 38.805 38.000 -0.127 0.000 1.387 45 I HN 0.267 nan 8.210 nan 0.000 0.475 46 V N 7.830 127.662 119.914 -0.136 0.000 2.357 46 V HA 0.394 4.521 4.120 0.011 0.000 0.284 46 V C 0.157 176.185 176.094 -0.109 0.000 1.018 46 V CA -0.568 61.644 62.300 -0.146 0.000 0.841 46 V CB 1.902 33.633 31.823 -0.153 0.000 0.991 46 V HN 0.427 nan 8.190 nan 0.000 0.437 47 L N 6.561 127.702 121.223 -0.137 0.000 2.276 47 L HA 0.568 4.915 4.340 0.011 0.000 0.286 47 L C -0.455 176.539 176.870 0.208 0.000 1.024 47 L CA -0.308 54.520 54.840 -0.020 0.000 0.826 47 L CB 1.402 43.231 42.059 -0.383 0.000 1.211 47 L HN 0.494 nan 8.230 nan 0.000 0.422 48 I N 3.605 124.351 120.570 0.293 0.000 2.325 48 I HA 0.109 4.286 4.170 0.011 0.000 0.291 48 I C 0.404 176.712 176.117 0.318 0.000 1.019 48 I CA -0.243 61.184 61.300 0.211 0.000 1.302 48 I CB 0.724 38.784 38.000 0.100 0.000 1.401 48 I HN 0.681 nan 8.210 nan 0.000 0.485 49 E N 3.809 124.194 120.200 0.308 0.000 2.297 49 E HA -0.267 4.090 4.350 0.011 0.000 0.228 49 E C -0.964 175.922 176.600 0.477 0.000 1.213 49 E CA 0.422 57.034 56.400 0.353 0.000 0.712 49 E CB -1.318 28.597 29.700 0.358 0.000 1.202 49 E HN 0.509 nan 8.360 nan 0.000 0.376 50 Y N 0.860 121.389 120.300 0.382 0.000 2.623 50 Y HA 0.132 4.682 4.550 -0.000 0.000 0.341 50 Y C 0.960 176.991 175.900 0.218 0.000 1.292 50 Y CA 0.157 58.492 58.100 0.393 0.000 1.840 50 Y CB 0.268 38.921 38.460 0.321 0.000 1.865 50 Y HN 0.144 nan 8.280 nan 0.000 0.440 51 Q N 0.076 120.024 119.800 0.247 0.000 2.413 51 Q HA 0.263 4.609 4.340 0.011 0.000 0.276 51 Q C 0.541 176.469 176.000 -0.121 0.000 1.099 51 Q CA -0.966 54.877 55.803 0.067 0.000 0.814 51 Q CB 1.453 30.282 28.738 0.152 0.000 1.379 51 Q HN 0.410 nan 8.270 nan 0.000 0.436 52 N N 1.053 119.525 118.700 -0.380 0.000 2.137 52 N HA -0.223 4.523 4.740 0.011 0.000 0.190 52 N C 1.159 176.343 175.510 -0.544 0.000 1.017 52 N CA 1.292 53.928 53.050 -0.689 0.000 0.859 52 N CB 0.187 37.647 38.487 -1.711 0.000 1.002 52 N HN 0.595 nan 8.380 nan 0.000 0.428 53 E N -0.314 119.577 120.200 -0.516 0.000 2.187 53 E HA -0.130 4.226 4.350 0.011 0.000 0.199 53 E C 1.228 177.562 176.600 -0.443 0.000 1.004 53 E CA 1.159 57.212 56.400 -0.579 0.000 0.813 53 E CB -0.075 28.949 29.700 -1.127 0.000 0.736 53 E HN 0.285 nan 8.360 nan 0.000 0.468 54 F N -1.122 118.637 119.950 -0.318 0.000 2.343 54 F HA 0.075 4.611 4.527 0.015 0.000 0.286 54 F C 2.516 178.208 175.800 -0.180 0.000 1.057 54 F CA 1.432 59.191 58.000 -0.401 0.000 1.365 54 F CB -0.837 37.558 39.000 -1.007 0.000 1.114 54 F HN 0.075 nan 8.300 nan 0.000 0.545 55 T N -3.097 111.467 114.554 0.017 0.000 3.067 55 T HA 0.116 4.472 4.350 0.011 0.000 0.261 55 T C 0.692 175.337 174.700 -0.092 0.000 1.110 55 T CA 0.465 62.631 62.100 0.110 0.000 1.113 55 T CB -0.268 68.676 68.868 0.126 0.000 0.917 55 T HN -0.013 nan 8.240 nan 0.000 0.499 56 S N 1.327 116.854 115.700 -0.288 0.000 2.526 56 S HA 0.426 4.902 4.470 0.011 0.000 0.293 56 S C -1.180 173.206 174.600 -0.356 0.000 1.092 56 S CA -0.911 57.107 58.200 -0.304 0.000 0.980 56 S CB 1.614 64.823 63.200 0.016 0.000 1.048 56 S HN 0.273 nan 8.310 nan 0.000 0.483 57 D N 1.452 121.675 120.400 -0.294 0.000 2.487 57 D HA 0.360 5.006 4.640 0.011 0.000 0.243 57 D C 1.281 177.637 176.300 0.093 0.000 1.154 57 D CA 1.777 55.726 54.000 -0.085 0.000 0.876 57 D CB 0.707 41.503 40.800 -0.007 0.000 1.161 57 D HN 0.941 nan 8.370 nan 0.000 0.478 58 G N 2.042 110.918 108.800 0.127 0.000 2.234 58 G HA2 -0.198 3.769 3.960 0.011 0.000 0.235 58 G HA3 -0.198 3.769 3.960 0.011 0.000 0.235 58 G C 0.784 175.847 174.900 0.272 0.000 0.997 58 G CA -0.001 45.178 45.100 0.132 0.000 0.623 58 G HN 0.824 nan 8.290 nan 0.000 0.514 59 G N 0.170 109.155 108.800 0.308 0.000 2.265 59 G HA2 0.439 4.406 3.960 0.011 0.000 0.240 59 G HA3 0.439 4.406 3.960 0.011 0.000 0.240 59 G C 1.303 176.223 174.900 0.034 0.000 1.270 59 G CA 0.422 45.587 45.100 0.109 0.000 0.901 59 G HN 0.897 nan 8.290 nan 0.000 0.507 60 V N 2.884 122.752 119.914 -0.076 0.000 2.453 60 V HA -0.185 3.941 4.120 0.011 0.000 0.252 60 V C 2.374 178.408 176.094 -0.101 0.000 1.068 60 V CA 1.704 63.944 62.300 -0.100 0.000 1.070 60 V CB -0.365 31.357 31.823 -0.168 0.000 0.664 60 V HN 0.652 nan 8.190 nan 0.000 0.461 61 L N -1.605 119.521 121.223 -0.162 0.000 2.693 61 L HA 0.191 4.537 4.340 0.011 0.000 0.235 61 L C 2.049 178.976 176.870 0.096 0.000 1.127 61 L CA 0.056 54.859 54.840 -0.063 0.000 0.914 61 L CB -0.341 41.599 42.059 -0.199 0.000 1.193 61 L HN 0.330 nan 8.230 nan 0.000 0.502 62 H N 1.024 120.099 119.070 0.008 0.000 2.387 62 H HA -0.100 4.461 4.556 0.007 0.000 0.299 62 H C 2.072 177.438 175.328 0.063 0.000 1.090 62 H CA 1.712 57.793 56.048 0.055 0.000 1.332 62 H CB 0.055 29.846 29.762 0.049 0.000 1.386 62 H HN 0.211 nan 8.280 nan 0.000 0.516 63 G N -0.314 108.450 108.800 -0.060 0.000 2.462 63 G HA2 -0.243 3.723 3.960 0.011 0.000 0.220 63 G HA3 -0.243 3.723 3.960 0.011 0.000 0.220 63 G C 1.829 176.676 174.900 -0.089 0.000 1.121 63 G CA 0.776 45.817 45.100 -0.099 0.000 0.758 63 G HN 0.611 nan 8.290 nan 0.000 0.559 64 A N 0.218 123.021 122.820 -0.030 0.000 1.968 64 A HA 0.205 4.531 4.320 0.011 0.000 0.217 64 A C 2.337 179.917 177.584 -0.007 0.000 1.169 64 A CA 1.956 53.998 52.037 0.007 0.000 0.638 64 A CB -0.247 18.794 19.000 0.068 0.000 0.812 64 A HN 0.943 nan 8.150 nan 0.000 0.446 65 V N -4.586 115.313 119.914 -0.026 0.000 3.528 65 V HA 0.586 4.712 4.120 0.011 0.000 0.294 65 V C 1.803 177.858 176.094 -0.065 0.000 1.404 65 V CA 0.640 62.930 62.300 -0.016 0.000 1.065 65 V CB -0.441 31.402 31.823 0.034 0.000 0.904 65 V HN 0.376 nan 8.190 nan 0.000 0.435 66 A N 1.067 123.770 122.820 -0.195 0.000 1.898 66 A HA -0.112 4.215 4.320 0.011 0.000 0.216 66 A C 1.900 179.435 177.584 -0.081 0.000 1.181 66 A CA 1.940 53.834 52.037 -0.237 0.000 0.620 66 A CB -0.554 18.196 19.000 -0.416 0.000 0.819 66 A HN 0.561 nan 8.150 nan 0.000 0.442 67 D N -0.015 120.341 120.400 -0.073 0.000 2.097 67 D HA -0.115 4.531 4.640 0.011 0.000 0.195 67 D C 2.048 178.322 176.300 -0.043 0.000 0.989 67 D CA 1.650 55.623 54.000 -0.044 0.000 0.827 67 D CB -0.425 40.343 40.800 -0.054 0.000 0.966 67 D HN 0.254 nan 8.370 nan 0.000 0.456 68 V N 1.260 121.123 119.914 -0.085 0.000 2.453 68 V HA -0.190 3.937 4.120 0.011 0.000 0.247 68 V C 2.593 178.636 176.094 -0.085 0.000 1.048 68 V CA 1.003 63.213 62.300 -0.151 0.000 1.049 68 V CB -0.389 31.273 31.823 -0.268 0.000 0.672 68 V HN 0.162 nan 8.190 nan 0.000 0.457 69 M N -0.578 119.009 119.600 -0.021 0.000 2.082 69 M HA -0.300 4.187 4.480 0.011 0.000 0.258 69 M C 2.390 178.716 176.300 0.043 0.000 1.069 69 M CA 2.103 57.426 55.300 0.040 0.000 1.102 69 M CB -0.428 32.251 32.600 0.132 0.000 1.336 69 M HN 0.378 nan 8.290 nan 0.000 0.404 70 Q N -0.919 118.909 119.800 0.045 0.000 2.083 70 Q HA -0.218 4.128 4.340 0.011 0.000 0.198 70 Q C 1.897 177.924 176.000 0.045 0.000 0.969 70 Q CA 1.590 57.422 55.803 0.048 0.000 0.838 70 Q CB -0.067 28.700 28.738 0.048 0.000 0.900 70 Q HN 0.565 nan 8.270 nan 0.000 0.436 71 H N -0.108 118.931 119.070 -0.051 0.000 2.319 71 H HA -0.131 4.434 4.556 0.015 0.000 0.297 71 H C 2.081 177.378 175.328 -0.052 0.000 1.097 71 H CA 2.816 58.829 56.048 -0.059 0.000 1.285 71 H CB -0.134 29.571 29.762 -0.094 0.000 1.368 71 H HN 0.401 nan 8.280 nan 0.000 0.495 72 T N -3.369 111.197 114.554 0.021 0.000 2.985 72 T HA 0.076 4.432 4.350 0.011 0.000 0.266 72 T C 1.771 176.460 174.700 -0.018 0.000 1.076 72 T CA 0.762 62.855 62.100 -0.012 0.000 1.135 72 T CB -0.608 68.258 68.868 -0.003 0.000 0.890 72 T HN 0.669 nan 8.240 nan 0.000 0.480 73 G N 2.115 110.913 108.800 -0.003 0.000 2.273 73 G HA2 -0.299 3.668 3.960 0.011 0.000 0.280 73 G HA3 -0.299 3.668 3.960 0.011 0.000 0.280 73 G C 0.608 175.528 174.900 0.034 0.000 1.047 73 G CA 0.702 45.811 45.100 0.016 0.000 0.869 73 G HN 0.801 nan 8.290 nan 0.000 0.502 74 M N -1.855 117.764 119.600 0.031 0.000 2.175 74 M HA 0.259 4.746 4.480 0.011 0.000 0.264 74 M C 2.093 178.450 176.300 0.095 0.000 1.063 74 M CA 2.091 57.410 55.300 0.030 0.000 1.119 74 M CB -0.575 31.991 32.600 -0.056 0.000 1.377 74 M HN 0.238 nan 8.290 nan 0.000 0.415 75 L N 1.093 122.393 121.223 0.128 0.000 1.989 75 L HA -0.045 4.302 4.340 0.011 0.000 0.211 75 L C 2.752 179.697 176.870 0.126 0.000 1.071 75 L CA 2.390 57.343 54.840 0.188 0.000 0.749 75 L CB -1.314 40.858 42.059 0.189 0.000 0.890 75 L HN 0.481 nan 8.230 nan 0.000 0.431 76 A N -0.988 121.884 122.820 0.087 0.000 1.930 76 A HA -0.184 4.143 4.320 0.011 0.000 0.217 76 A C 2.047 179.657 177.584 0.043 0.000 1.175 76 A CA 1.635 53.707 52.037 0.058 0.000 0.627 76 A CB -0.679 18.348 19.000 0.045 0.000 0.815 76 A HN 0.571 nan 8.150 nan 0.000 0.443 77 N N 0.074 118.800 118.700 0.044 0.000 2.120 77 N HA -0.110 4.636 4.740 0.011 0.000 0.188 77 N C 1.742 177.267 175.510 0.026 0.000 1.024 77 N CA 1.961 55.029 53.050 0.031 0.000 0.852 77 N CB -0.948 37.558 38.487 0.031 0.000 1.003 77 N HN 0.496 nan 8.380 nan 0.000 0.424 78 T N 1.271 115.852 114.554 0.044 0.000 2.622 78 T HA -0.081 4.275 4.350 0.011 0.000 0.266 78 T C 2.194 176.873 174.700 -0.035 0.000 1.047 78 T CA 1.222 63.324 62.100 0.004 0.000 1.159 78 T CB -0.611 68.285 68.868 0.047 0.000 0.863 78 T HN -0.047 nan 8.240 nan 0.000 0.422 79 V N 1.904 121.816 119.914 -0.004 0.000 2.278 79 V HA -0.284 3.842 4.120 0.011 0.000 0.251 79 V C 2.892 178.980 176.094 -0.010 0.000 1.062 79 V CA 1.993 64.289 62.300 -0.007 0.000 1.038 79 V CB -1.288 30.548 31.823 0.023 0.000 0.646 79 V HN 0.593 nan 8.190 nan 0.000 0.447 80 A N -0.739 122.081 122.820 -0.001 0.000 1.933 80 A HA -0.161 4.166 4.320 0.011 0.000 0.218 80 A C 2.359 179.936 177.584 -0.012 0.000 1.175 80 A CA 2.146 54.182 52.037 -0.002 0.000 0.628 80 A CB -0.596 18.407 19.000 0.004 0.000 0.814 80 A HN 0.370 nan 8.150 nan 0.000 0.444 81 V N -0.596 119.306 119.914 -0.020 0.000 2.379 81 V HA -0.176 3.950 4.120 0.011 0.000 0.245 81 V C 2.560 178.628 176.094 -0.043 0.000 1.044 81 V CA 1.719 64.002 62.300 -0.028 0.000 1.036 81 V CB -0.539 31.265 31.823 -0.031 0.000 0.664 81 V HN 0.366 nan 8.190 nan 0.000 0.453 82 V N 0.277 120.154 119.914 -0.062 0.000 2.295 82 V HA -0.267 3.860 4.120 0.011 0.000 0.246 82 V C 2.313 178.382 176.094 -0.042 0.000 1.049 82 V CA 2.243 64.499 62.300 -0.073 0.000 1.024 82 V CB -0.713 31.052 31.823 -0.097 0.000 0.648 82 V HN 0.538 nan 8.190 nan 0.000 0.447 83 D N 0.498 120.882 120.400 -0.027 0.000 2.104 83 D HA -0.152 4.494 4.640 0.011 0.000 0.194 83 D C 2.204 178.496 176.300 -0.014 0.000 0.994 83 D CA 1.795 55.786 54.000 -0.015 0.000 0.830 83 D CB -0.396 40.400 40.800 -0.007 0.000 0.959 83 D HN 0.449 nan 8.370 nan 0.000 0.452 84 A N 0.679 123.490 122.820 -0.015 0.000 1.930 84 A HA 0.037 4.364 4.320 0.011 0.000 0.217 84 A C 2.253 179.828 177.584 -0.015 0.000 1.175 84 A CA 2.056 54.086 52.037 -0.012 0.000 0.627 84 A CB -0.539 18.455 19.000 -0.010 0.000 0.815 84 A HN 0.241 nan 8.150 nan 0.000 0.443 85 A N -0.424 122.383 122.820 -0.023 0.000 1.854 85 A HA -0.060 4.267 4.320 0.011 0.000 0.214 85 A C 2.220 179.790 177.584 -0.023 0.000 1.192 85 A CA 1.451 53.472 52.037 -0.026 0.000 0.611 85 A CB -0.521 18.456 19.000 -0.039 0.000 0.832 85 A HN 0.498 nan 8.150 nan 0.000 0.442 86 R N -0.814 119.671 120.500 -0.025 0.000 2.094 86 R HA -0.275 4.071 4.340 0.011 0.000 0.239 86 R C 2.426 178.720 176.300 -0.011 0.000 1.137 86 R CA 2.198 58.287 56.100 -0.018 0.000 0.943 86 R CB -0.325 29.966 30.300 -0.015 0.000 0.850 86 R HN 0.530 nan 8.270 nan 0.000 0.433 87 Q N 0.041 119.835 119.800 -0.009 0.000 2.173 87 Q HA -0.153 4.193 4.340 0.011 0.000 0.208 87 Q C 1.634 177.631 176.000 -0.005 0.000 0.989 87 Q CA 2.314 58.113 55.803 -0.005 0.000 0.872 87 Q CB -0.295 28.440 28.738 -0.005 0.000 0.909 87 Q HN 0.487 nan 8.270 nan 0.000 0.420 88 A N -1.650 121.166 122.820 -0.007 0.000 2.167 88 A HA 0.362 4.689 4.320 0.011 0.000 0.214 88 A C 1.591 179.172 177.584 -0.005 0.000 1.151 88 A CA 1.026 53.059 52.037 -0.005 0.000 0.735 88 A CB -0.419 18.577 19.000 -0.006 0.000 0.802 88 A HN 0.705 nan 8.150 nan 0.000 0.467 89 G N -1.911 106.885 108.800 -0.006 0.000 2.176 89 G HA2 -0.184 3.782 3.960 0.011 0.000 0.232 89 G HA3 -0.184 3.782 3.960 0.011 0.000 0.232 89 G C 0.152 175.048 174.900 -0.008 0.000 0.986 89 G CA 0.001 45.098 45.100 -0.005 0.000 0.643 89 G HN 0.755 nan 8.290 nan 0.000 0.522 90 V N 3.496 123.402 119.914 -0.012 0.000 2.521 90 V HA 0.338 4.465 4.120 0.011 0.000 0.286 90 V C -1.053 175.026 176.094 -0.025 0.000 1.034 90 V CA -0.965 61.325 62.300 -0.018 0.000 1.045 90 V CB 0.948 32.758 31.823 -0.023 0.000 0.974 90 V HN 0.258 nan 8.190 nan 0.000 0.480 91 P HA 0.166 nan 4.420 nan 0.000 0.268 91 P C -0.748 176.519 177.300 -0.055 0.000 1.205 91 P CA -0.033 63.050 63.100 -0.029 0.000 0.771 91 P CB 0.654 32.341 31.700 -0.022 0.000 0.858 92 I N 4.155 124.687 120.570 -0.063 0.000 2.336 92 I HA 0.362 4.539 4.170 0.011 0.000 0.292 92 I C 0.666 176.711 176.117 -0.120 0.000 0.991 92 I CA -0.503 60.726 61.300 -0.119 0.000 1.227 92 I CB 0.610 38.541 38.000 -0.115 0.000 1.366 92 I HN 0.267 nan 8.210 nan 0.000 0.466 93 M N 5.769 125.259 119.600 -0.183 0.000 2.190 93 M HA 0.408 4.894 4.480 0.011 0.000 0.312 93 M C -0.579 175.583 176.300 -0.231 0.000 0.990 93 M CA -0.480 54.736 55.300 -0.141 0.000 0.927 93 M CB 1.943 34.475 32.600 -0.113 0.000 1.571 93 M HN 0.397 nan 8.290 nan 0.000 0.427 94 H N 1.629 120.671 119.070 -0.047 0.000 2.467 94 H HA 0.616 5.178 4.556 0.010 0.000 0.331 94 H C -0.637 174.676 175.328 -0.024 0.000 1.120 94 H CA -0.460 55.575 56.048 -0.022 0.000 1.270 94 H CB 1.815 31.572 29.762 -0.009 0.000 1.466 94 H HN 0.806 nan 8.280 nan 0.000 0.504 95 A N 5.087 127.976 122.820 0.116 0.000 3.030 95 A HA 0.302 4.628 4.320 0.011 0.000 0.335 95 A C -2.687 174.926 177.584 0.048 0.000 1.089 95 A CA -1.408 50.646 52.037 0.029 0.000 0.807 95 A CB 0.362 19.341 19.000 -0.036 0.000 1.099 95 A HN 0.335 nan 8.150 nan 0.000 0.474 96 P HA 0.371 nan 4.420 nan 0.000 0.282 96 P C -0.338 176.902 177.300 -0.099 0.000 1.249 96 P CA -0.284 62.823 63.100 0.012 0.000 0.806 96 P CB 1.549 33.262 31.700 0.021 0.000 0.984 97 I N 2.396 122.846 120.570 -0.201 0.000 2.359 97 I HA 0.383 4.560 4.170 0.011 0.000 0.294 97 I C -0.128 175.809 176.117 -0.300 0.000 0.987 97 I CA -0.044 61.041 61.300 -0.359 0.000 1.225 97 I CB 1.321 39.020 38.000 -0.502 0.000 1.366 97 I HN 0.478 nan 8.210 nan 0.000 0.466 98 T N 3.054 117.380 114.554 -0.381 0.000 2.883 98 T HA 0.656 5.013 4.350 0.011 0.000 0.296 98 T C -0.964 173.427 174.700 -0.515 0.000 1.117 98 T CA -0.655 61.333 62.100 -0.188 0.000 1.006 98 T CB 1.747 70.551 68.868 -0.107 0.000 1.191 98 T HN 0.331 nan 8.240 nan 0.000 0.508 99 F N 0.181 120.129 119.950 -0.002 0.000 2.596 99 F HA 0.685 5.218 4.527 0.010 0.000 0.311 99 F C 0.474 176.174 175.800 -0.166 0.000 1.116 99 F CA -1.205 56.759 58.000 -0.061 0.000 0.957 99 F CB 1.904 40.889 39.000 -0.026 0.000 1.250 99 F HN 1.022 nan 8.300 nan 0.000 0.444 100 A N 2.101 124.929 122.820 0.012 0.000 2.531 100 A HA 0.131 4.457 4.320 0.011 0.000 0.236 100 A C 0.397 177.884 177.584 -0.162 0.000 1.062 100 A CA -0.189 51.814 52.037 -0.056 0.000 0.760 100 A CB 0.179 19.160 19.000 -0.032 0.000 0.995 100 A HN 0.744 nan 8.150 nan 0.000 0.501 101 E N 0.745 120.855 120.200 -0.151 0.000 2.465 101 E HA 0.254 4.611 4.350 0.011 0.000 0.260 101 E C 1.248 177.748 176.600 -0.166 0.000 0.980 101 E CA 1.485 57.764 56.400 -0.201 0.000 0.927 101 E CB 0.276 29.915 29.700 -0.101 0.000 0.934 101 E HN 1.402 nan 8.360 nan 0.000 0.459 102 G N 4.377 113.059 108.800 -0.197 0.000 2.238 102 G HA2 -0.330 3.636 3.960 0.011 0.000 0.217 102 G HA3 -0.330 3.636 3.960 0.011 0.000 0.217 102 G C 0.244 175.186 174.900 0.071 0.000 0.996 102 G CA 0.034 45.118 45.100 -0.027 0.000 0.632 102 G HN 0.643 nan 8.290 nan 0.000 0.503 103 Y N -1.133 119.183 120.300 0.026 0.000 4.079 103 Y HA -0.252 4.304 4.550 0.010 0.000 0.223 103 Y C 2.054 177.972 175.900 0.030 0.000 1.155 103 Y CA 1.204 59.318 58.100 0.024 0.000 1.805 103 Y CB -1.801 36.616 38.460 -0.072 0.000 1.571 103 Y HN 0.892 nan 8.280 nan 0.000 0.654 104 G N -0.159 108.699 108.800 0.097 0.000 2.776 104 G HA2 -0.094 3.872 3.960 0.011 0.000 0.209 104 G HA3 -0.094 3.872 3.960 0.011 0.000 0.209 104 G C 1.151 176.093 174.900 0.070 0.000 1.145 104 G CA 0.644 45.783 45.100 0.066 0.000 0.791 104 G HN 0.631 nan 8.290 nan 0.000 0.530 105 E N -0.614 119.649 120.200 0.105 0.000 2.481 105 E HA 0.185 4.541 4.350 0.011 0.000 0.195 105 E C 0.498 177.174 176.600 0.128 0.000 1.047 105 E CA 0.006 56.471 56.400 0.108 0.000 0.867 105 E CB 0.232 30.006 29.700 0.123 0.000 0.858 105 E HN 0.360 nan 8.360 nan 0.000 0.513 106 L N -0.220 121.087 121.223 0.140 0.000 2.301 106 L HA 0.299 4.645 4.340 0.011 0.000 0.264 106 L C 0.512 177.418 176.870 0.060 0.000 1.016 106 L CA -1.044 53.867 54.840 0.118 0.000 0.821 106 L CB 1.635 43.774 42.059 0.133 0.000 1.346 106 L HN -0.161 nan 8.230 nan 0.000 0.429 107 T N -0.226 114.356 114.554 0.047 0.000 2.934 107 T HA -0.057 4.299 4.350 0.011 0.000 0.321 107 T C 1.120 175.785 174.700 -0.058 0.000 1.080 107 T CA 0.459 62.565 62.100 0.010 0.000 1.132 107 T CB 0.390 69.292 68.868 0.056 0.000 1.039 107 T HN 0.606 nan 8.240 nan 0.000 0.543 108 R N 1.278 121.667 120.500 -0.185 0.000 2.235 108 R HA 0.022 4.368 4.340 0.011 0.000 0.213 108 R C 0.372 176.404 176.300 -0.447 0.000 1.059 108 R CA 0.760 56.659 56.100 -0.335 0.000 0.997 108 R CB 0.068 30.105 30.300 -0.438 0.000 0.884 108 R HN 0.645 nan 8.270 nan 0.000 0.462 109 H N 0.296 119.390 119.070 0.039 0.000 2.317 109 H HA 0.252 4.815 4.556 0.011 0.000 0.231 109 H C -2.245 173.130 175.328 0.079 0.000 1.442 109 H CA -2.529 53.544 56.048 0.041 0.000 1.336 109 H CB 0.229 30.012 29.762 0.035 0.000 1.533 109 H HN 0.139 nan 8.280 nan 0.000 0.522 110 P HA 0.032 nan 4.420 nan 0.000 0.269 110 P C -0.347 177.066 177.300 0.188 0.000 1.215 110 P CA 0.040 63.211 63.100 0.118 0.000 0.780 110 P CB 1.090 32.785 31.700 -0.009 0.000 0.898 111 Y N -1.237 119.075 120.300 0.019 0.000 2.605 111 Y HA 0.645 5.202 4.550 0.012 0.000 0.343 111 Y C 0.544 176.452 175.900 0.014 0.000 1.036 111 Y CA -0.300 57.810 58.100 0.016 0.000 1.065 111 Y CB 0.799 39.272 38.460 0.023 0.000 1.288 111 Y HN 0.905 nan 8.280 nan 0.000 0.481 112 G N 1.725 110.513 108.800 -0.020 0.000 2.569 112 G HA2 -0.372 3.595 3.960 0.011 0.000 0.259 112 G HA3 -0.372 3.595 3.960 0.011 0.000 0.259 112 G C 0.375 175.221 174.900 -0.090 0.000 1.263 112 G CA 0.564 45.600 45.100 -0.107 0.000 0.928 112 G HN 1.400 nan 8.290 nan 0.000 0.572 113 I N 0.647 121.166 120.570 -0.084 0.000 2.335 113 I HA -0.037 4.139 4.170 0.011 0.000 0.251 113 I C 2.600 178.690 176.117 -0.045 0.000 1.129 113 I CA 1.951 63.231 61.300 -0.034 0.000 1.402 113 I CB -0.295 37.705 38.000 -0.000 0.000 1.069 113 I HN 0.462 nan 8.210 nan 0.000 0.424 114 L N -0.013 121.160 121.223 -0.084 0.000 2.291 114 L HA -0.166 4.180 4.340 0.011 0.000 0.214 114 L C 2.444 179.225 176.870 -0.148 0.000 1.120 114 L CA 0.855 55.638 54.840 -0.095 0.000 0.799 114 L CB -0.696 41.319 42.059 -0.074 0.000 0.925 114 L HN 0.259 nan 8.230 nan 0.000 0.446 115 K N 0.629 120.963 120.400 -0.111 0.000 2.103 115 K HA -0.179 4.148 4.320 0.011 0.000 0.207 115 K C 1.977 178.499 176.600 -0.131 0.000 1.048 115 K CA 1.534 57.758 56.287 -0.105 0.000 0.930 115 K CB -0.206 32.272 32.500 -0.036 0.000 0.716 115 K HN 0.366 nan 8.250 nan 0.000 0.444 116 G N 0.214 108.958 108.800 -0.093 0.000 2.421 116 G HA2 -0.146 3.821 3.960 0.011 0.000 0.217 116 G HA3 -0.146 3.821 3.960 0.011 0.000 0.217 116 G C 1.457 176.287 174.900 -0.116 0.000 1.143 116 G CA 0.539 45.593 45.100 -0.076 0.000 0.784 116 G HN 0.177 nan 8.290 nan 0.000 0.541 117 V N 0.623 120.450 119.914 -0.145 0.000 2.295 117 V HA -0.169 3.957 4.120 0.011 0.000 0.246 117 V C 2.996 178.814 176.094 -0.460 0.000 1.049 117 V CA 1.589 63.767 62.300 -0.204 0.000 1.024 117 V CB -0.359 31.337 31.823 -0.212 0.000 0.648 117 V HN 0.253 nan 8.190 nan 0.000 0.447 118 V N 0.185 119.729 119.914 -0.617 0.000 2.270 118 V HA -0.207 3.920 4.120 0.011 0.000 0.245 118 V C 2.229 178.011 176.094 -0.520 0.000 1.043 118 V CA 2.114 63.843 62.300 -0.952 0.000 1.014 118 V CB -0.741 30.651 31.823 -0.717 0.000 0.645 118 V HN 0.518 nan 8.190 nan 0.000 0.447 119 D N 0.950 121.178 120.400 -0.287 0.000 2.178 119 D HA -0.079 4.567 4.640 0.011 0.000 0.201 119 D C 2.005 178.233 176.300 -0.120 0.000 0.980 119 D CA 1.524 55.429 54.000 -0.159 0.000 0.842 119 D CB -0.400 40.339 40.800 -0.102 0.000 0.948 119 D HN 0.503 nan 8.370 nan 0.000 0.472 120 G N -0.109 108.612 108.800 -0.133 0.000 3.141 120 G HA2 -0.056 3.911 3.960 0.011 0.000 0.218 120 G HA3 -0.056 3.911 3.960 0.011 0.000 0.218 120 G C 0.353 175.207 174.900 -0.076 0.000 1.170 120 G CA -0.335 44.709 45.100 -0.094 0.000 0.769 120 G HN 0.139 nan 8.290 nan 0.000 0.546 121 K N -0.739 119.619 120.400 -0.069 0.000 3.071 121 K HA -0.200 4.126 4.320 0.011 0.000 0.262 121 K C 0.669 177.324 176.600 0.091 0.000 0.977 121 K CA 0.073 56.423 56.287 0.105 0.000 0.721 121 K CB -1.477 31.080 32.500 0.095 0.000 1.293 121 K HN 0.506 nan 8.250 nan 0.000 0.475 122 A N -0.049 122.784 122.820 0.022 0.000 2.279 122 A HA 0.679 5.005 4.320 0.011 0.000 0.303 122 A C 0.528 178.178 177.584 0.110 0.000 1.108 122 A CA -0.166 51.787 52.037 -0.140 0.000 0.830 122 A CB 0.017 18.810 19.000 -0.344 0.000 1.106 122 A HN 0.442 nan 8.150 nan 0.000 0.493 123 F N -0.709 119.274 119.950 0.055 0.000 3.080 123 F HA -0.172 4.360 4.527 0.008 0.000 0.292 123 F C 0.425 176.328 175.800 0.171 0.000 0.891 123 F CA 0.198 58.271 58.000 0.122 0.000 1.086 123 F CB -2.048 37.110 39.000 0.264 0.000 1.095 123 F HN 0.259 nan 8.300 nan 0.000 0.633 124 V N 1.201 121.215 119.914 0.168 0.000 2.521 124 V HA -0.024 4.103 4.120 0.011 0.000 0.286 124 V C 0.961 177.089 176.094 0.057 0.000 1.034 124 V CA -0.396 61.941 62.300 0.063 0.000 1.045 124 V CB 1.221 33.034 31.823 -0.017 0.000 0.974 124 V HN 0.242 nan 8.190 nan 0.000 0.480 125 K N 4.280 124.701 120.400 0.035 0.000 2.504 125 K HA 0.207 4.533 4.320 0.011 0.000 0.278 125 K C 1.153 177.756 176.600 0.004 0.000 1.025 125 K CA 1.168 57.462 56.287 0.011 0.000 1.093 125 K CB -0.234 32.255 32.500 -0.017 0.000 0.873 125 K HN 1.098 nan 8.250 nan 0.000 0.483 126 G N 2.470 111.276 108.800 0.009 0.000 2.157 126 G HA2 -0.277 3.689 3.960 0.011 0.000 0.248 126 G HA3 -0.277 3.689 3.960 0.011 0.000 0.248 126 G C 0.070 174.991 174.900 0.035 0.000 0.979 126 G CA 0.451 45.560 45.100 0.014 0.000 0.650 126 G HN 0.876 nan 8.290 nan 0.000 0.529 127 T N -3.772 110.809 114.554 0.045 0.000 2.943 127 T HA 0.448 4.804 4.350 0.011 0.000 0.284 127 T C 0.982 175.750 174.700 0.113 0.000 1.015 127 T CA 0.233 62.384 62.100 0.084 0.000 1.042 127 T CB 1.921 70.835 68.868 0.078 0.000 1.055 127 T HN 0.765 nan 8.240 nan 0.000 0.500 128 W N 2.471 123.755 121.300 -0.025 0.000 2.305 128 W HA -0.075 4.592 4.660 0.012 0.000 0.308 128 W C 2.167 178.665 176.519 -0.035 0.000 1.226 128 W CA 2.286 59.614 57.345 -0.028 0.000 1.253 128 W CB -0.958 28.481 29.460 -0.035 0.000 1.146 128 W HN 0.934 nan 8.180 nan 0.000 0.507 129 G N 0.162 108.951 108.800 -0.018 0.000 2.469 129 G HA2 -0.293 3.673 3.960 0.011 0.000 0.219 129 G HA3 -0.293 3.673 3.960 0.011 0.000 0.219 129 G C 1.594 176.323 174.900 -0.285 0.000 1.150 129 G CA 1.753 46.684 45.100 -0.282 0.000 0.763 129 G HN 0.546 nan 8.290 nan 0.000 0.561 130 A N 0.395 123.154 122.820 -0.102 0.000 2.066 130 A HA 0.599 4.926 4.320 0.011 0.000 0.218 130 A C 1.721 179.276 177.584 -0.049 0.000 1.157 130 A CA 1.226 53.270 52.037 0.012 0.000 0.670 130 A CB -0.395 18.639 19.000 0.057 0.000 0.804 130 A HN 0.869 nan 8.150 nan 0.000 0.453 131 A N -0.263 122.467 122.820 -0.150 0.000 2.386 131 A HA 0.528 4.854 4.320 0.011 0.000 0.248 131 A C 0.171 177.664 177.584 -0.151 0.000 1.082 131 A CA -0.474 51.481 52.037 -0.137 0.000 0.789 131 A CB -0.119 18.801 19.000 -0.134 0.000 1.025 131 A HN 0.374 nan 8.150 nan 0.000 0.490 132 I N 1.429 121.937 120.570 -0.103 0.000 2.648 132 I HA 0.013 4.189 4.170 0.011 0.000 0.284 132 I C 0.762 176.831 176.117 -0.080 0.000 1.153 132 I CA 0.177 61.429 61.300 -0.079 0.000 1.426 132 I CB 0.769 38.664 38.000 -0.176 0.000 1.381 132 I HN 0.444 nan 8.210 nan 0.000 0.571 133 V N 7.067 126.971 119.914 -0.017 0.000 2.814 133 V HA -0.130 3.996 4.120 0.011 0.000 0.307 133 V C 1.156 177.259 176.094 0.016 0.000 1.089 133 V CA 0.395 62.693 62.300 -0.003 0.000 1.212 133 V CB 0.740 32.611 31.823 0.080 0.000 0.912 133 V HN 0.796 nan 8.190 nan 0.000 0.497 134 D N 3.321 123.739 120.400 0.029 0.000 2.133 134 D HA -0.191 4.456 4.640 0.011 0.000 0.195 134 D C 1.898 178.217 176.300 0.031 0.000 0.997 134 D CA 2.102 56.122 54.000 0.033 0.000 0.840 134 D CB 0.063 40.898 40.800 0.059 0.000 0.947 134 D HN 0.973 nan 8.370 nan 0.000 0.452 135 E N 0.078 120.307 120.200 0.048 0.000 2.482 135 E HA -0.051 4.306 4.350 0.011 0.000 0.196 135 E C 1.311 177.937 176.600 0.043 0.000 1.047 135 E CA 0.309 56.736 56.400 0.046 0.000 0.869 135 E CB -0.078 29.656 29.700 0.057 0.000 0.836 135 E HN 0.264 nan 8.360 nan 0.000 0.520 136 L N 1.308 122.560 121.223 0.048 0.000 2.965 136 L HA 0.388 4.735 4.340 0.011 0.000 0.254 136 L C 0.528 177.392 176.870 -0.011 0.000 1.220 136 L CA -0.644 54.230 54.840 0.058 0.000 1.023 136 L CB 0.582 42.703 42.059 0.104 0.000 1.355 136 L HN 0.078 nan 8.230 nan 0.000 0.545 137 A N 1.539 124.335 122.820 -0.039 0.000 2.561 137 A HA 0.263 4.590 4.320 0.011 0.000 0.234 137 A C -2.002 175.538 177.584 -0.073 0.000 1.055 137 A CA -0.644 51.338 52.037 -0.092 0.000 0.756 137 A CB -0.590 18.384 19.000 -0.043 0.000 0.986 137 A HN 0.047 nan 8.150 nan 0.000 0.505 138 P HA 0.391 nan 4.420 nan 0.000 0.267 138 P C -0.296 177.006 177.300 0.003 0.000 1.205 138 P CA 0.509 63.593 63.100 -0.027 0.000 0.765 138 P CB 0.398 32.068 31.700 -0.050 0.000 0.828 139 V N 0.837 120.768 119.914 0.028 0.000 3.046 139 V HA 0.628 4.754 4.120 0.011 0.000 0.316 139 V C 0.984 177.088 176.094 0.017 0.000 1.104 139 V CA -0.813 61.497 62.300 0.017 0.000 1.006 139 V CB 0.382 32.214 31.823 0.016 0.000 1.058 139 V HN 0.676 nan 8.190 nan 0.000 0.440 140 N N 1.317 120.024 118.700 0.011 0.000 2.696 140 N HA 0.289 5.036 4.740 0.011 0.000 0.271 140 N C 2.052 177.568 175.510 0.011 0.000 0.997 140 N CA 1.769 54.825 53.050 0.009 0.000 0.801 140 N CB -1.327 37.165 38.487 0.008 0.000 0.913 140 N HN 2.967 nan 8.380 nan 0.000 0.557 141 G N -0.884 107.924 108.800 0.012 0.000 2.187 141 G HA2 -0.239 3.728 3.960 0.011 0.000 0.261 141 G HA3 -0.239 3.728 3.960 0.011 0.000 0.261 141 G C 0.065 174.976 174.900 0.018 0.000 1.000 141 G CA 0.458 45.566 45.100 0.014 0.000 0.718 141 G HN 1.169 nan 8.290 nan 0.000 0.519 142 D N -0.382 120.035 120.400 0.028 0.000 2.515 142 D HA 0.227 4.873 4.640 0.011 0.000 0.232 142 D C 1.102 177.431 176.300 0.049 0.000 1.157 142 D CA 0.480 54.508 54.000 0.047 0.000 0.871 142 D CB 0.570 41.429 40.800 0.099 0.000 1.200 142 D HN 0.356 nan 8.370 nan 0.000 0.466 143 I N 1.160 121.758 120.570 0.047 0.000 2.392 143 I HA 0.145 4.321 4.170 0.011 0.000 0.295 143 I C -0.283 175.873 176.117 0.066 0.000 0.985 143 I CA -0.815 60.507 61.300 0.037 0.000 1.221 143 I CB 1.688 39.696 38.000 0.014 0.000 1.366 143 I HN -0.052 nan 8.210 nan 0.000 0.467 144 V N 7.234 127.176 119.914 0.046 0.000 2.311 144 V HA 0.286 4.412 4.120 0.011 0.000 0.275 144 V C 0.377 176.477 176.094 0.010 0.000 1.022 144 V CA -0.696 61.632 62.300 0.048 0.000 0.830 144 V CB 0.887 32.719 31.823 0.015 0.000 1.012 144 V HN 0.403 nan 8.190 nan 0.000 0.452 145 I N 4.382 124.953 120.570 0.002 0.000 2.692 145 I HA 0.199 4.375 4.170 0.011 0.000 0.284 145 I C 0.697 176.787 176.117 -0.045 0.000 1.159 145 I CA 0.476 61.755 61.300 -0.034 0.000 1.423 145 I CB 0.366 38.326 38.000 -0.066 0.000 1.380 145 I HN 0.687 nan 8.210 nan 0.000 0.580 146 E N 2.481 122.646 120.200 -0.059 0.000 2.244 146 E HA 0.597 4.954 4.350 0.011 0.000 0.266 146 E C 0.509 177.058 176.600 -0.085 0.000 0.914 146 E CA -0.224 56.134 56.400 -0.070 0.000 0.794 146 E CB 2.002 31.663 29.700 -0.064 0.000 1.210 146 E HN 0.795 nan 8.360 nan 0.000 0.414 147 G N 2.086 110.825 108.800 -0.102 0.000 2.278 147 G HA2 -0.252 3.714 3.960 0.011 0.000 0.210 147 G HA3 -0.252 3.714 3.960 0.011 0.000 0.210 147 G C 0.258 175.068 174.900 -0.150 0.000 1.000 147 G CA -0.244 44.790 45.100 -0.111 0.000 0.635 147 G HN 0.387 nan 8.290 nan 0.000 0.495 148 K N 0.999 121.301 120.400 -0.164 0.000 2.466 148 K HA 0.210 4.536 4.320 0.011 0.000 0.278 148 K C 0.998 177.415 176.600 -0.304 0.000 1.048 148 K CA 0.232 56.407 56.287 -0.187 0.000 1.088 148 K CB 0.182 32.580 32.500 -0.169 0.000 0.884 148 K HN 0.188 nan 8.250 nan 0.000 0.478 149 R N 2.181 122.536 120.500 -0.241 0.000 2.521 149 R HA 0.160 4.506 4.340 0.011 0.000 0.289 149 R C 0.529 176.811 176.300 -0.030 0.000 0.936 149 R CA 0.080 56.000 56.100 -0.300 0.000 1.089 149 R CB 1.343 31.549 30.300 -0.157 0.000 1.348 149 R HN 0.741 nan 8.270 nan 0.000 0.536 150 G N -0.335 108.451 108.800 -0.023 0.000 3.209 150 G HA2 0.402 4.369 3.960 0.011 0.000 0.236 150 G HA3 0.402 4.369 3.960 0.011 0.000 0.236 150 G C 0.387 175.297 174.900 0.016 0.000 1.329 150 G CA -0.487 44.632 45.100 0.032 0.000 1.015 150 G HN -0.119 nan 8.290 nan 0.000 0.571 151 L N -0.315 120.922 121.223 0.023 0.000 2.200 151 L HA 0.196 4.543 4.340 0.011 0.000 0.200 151 L C 0.879 177.762 176.870 0.020 0.000 1.072 151 L CA 0.671 55.526 54.840 0.025 0.000 0.787 151 L CB -1.045 41.031 42.059 0.029 0.000 0.957 151 L HN 0.382 nan 8.230 nan 0.000 0.459 152 D N 0.692 121.110 120.400 0.030 0.000 2.358 152 D HA -0.002 4.644 4.640 0.011 0.000 0.258 152 D C 1.084 177.409 176.300 0.040 0.000 1.223 152 D CA 0.277 54.312 54.000 0.058 0.000 0.886 152 D CB 1.370 42.219 40.800 0.083 0.000 1.120 152 D HN 0.071 nan 8.370 nan 0.000 0.482 153 T N 3.557 118.108 114.554 -0.006 0.000 2.759 153 T HA -0.186 4.171 4.350 0.011 0.000 0.269 153 T C 1.628 176.232 174.700 -0.161 0.000 1.042 153 T CA 1.045 63.066 62.100 -0.133 0.000 1.140 153 T CB -0.287 68.427 68.868 -0.256 0.000 0.864 153 T HN 0.443 nan 8.240 nan 0.000 0.455 154 F N 1.292 121.235 119.950 -0.012 0.000 2.502 154 F HA 0.197 4.729 4.527 0.010 0.000 0.298 154 F C 2.468 178.277 175.800 0.016 0.000 1.111 154 F CA 0.348 58.355 58.000 0.012 0.000 1.445 154 F CB -0.457 38.562 39.000 0.031 0.000 1.081 154 F HN 0.145 nan 8.300 nan 0.000 0.558 155 A N -0.651 122.263 122.820 0.157 0.000 1.970 155 A HA -0.049 4.278 4.320 0.011 0.000 0.216 155 A C 1.768 179.385 177.584 0.055 0.000 1.170 155 A CA 1.501 53.597 52.037 0.099 0.000 0.645 155 A CB -0.564 18.479 19.000 0.071 0.000 0.816 155 A HN 0.279 nan 8.150 nan 0.000 0.447 156 S N -1.541 114.171 115.700 0.019 0.000 3.021 156 S HA 0.330 4.807 4.470 0.011 0.000 0.252 156 S C 0.191 174.768 174.600 -0.038 0.000 0.996 156 S CA 0.355 58.549 58.200 -0.010 0.000 1.084 156 S CB -0.647 62.535 63.200 -0.029 0.000 1.021 156 S HN 0.783 nan 8.310 nan 0.000 0.566 157 T N -0.296 114.238 114.554 -0.033 0.000 2.831 157 T HA 0.515 4.872 4.350 0.011 0.000 0.287 157 T C -0.036 174.646 174.700 -0.031 0.000 1.070 157 T CA -0.440 61.625 62.100 -0.059 0.000 1.010 157 T CB 1.103 69.910 68.868 -0.102 0.000 1.264 157 T HN 0.061 nan 8.240 nan 0.000 0.532 158 N N 0.403 119.078 118.700 -0.042 0.000 2.322 158 N HA 0.095 4.841 4.740 0.011 0.000 0.216 158 N C 1.246 176.777 175.510 0.035 0.000 1.144 158 N CA -0.289 52.760 53.050 -0.002 0.000 0.830 158 N CB -0.323 38.132 38.487 -0.054 0.000 1.034 158 N HN 0.477 nan 8.380 nan 0.000 0.484 159 L N 0.478 121.668 121.223 -0.055 0.000 2.017 159 L HA -0.065 4.281 4.340 0.011 0.000 0.208 159 L C 1.658 178.520 176.870 -0.013 0.000 1.073 159 L CA 1.868 56.620 54.840 -0.147 0.000 0.745 159 L CB -0.890 40.898 42.059 -0.452 0.000 0.894 159 L HN 0.095 nan 8.230 nan 0.000 0.432 160 D N -1.279 119.200 120.400 0.131 0.000 2.117 160 D HA -0.287 4.360 4.640 0.011 0.000 0.197 160 D C 2.066 178.537 176.300 0.285 0.000 0.987 160 D CA 1.532 55.749 54.000 0.361 0.000 0.829 160 D CB -0.281 40.793 40.800 0.457 0.000 0.961 160 D HN 0.420 nan 8.370 nan 0.000 0.460 161 F N 0.491 120.504 119.950 0.104 0.000 2.102 161 F HA -0.100 4.432 4.527 0.010 0.000 0.298 161 F C 2.065 177.901 175.800 0.061 0.000 1.105 161 F CA 1.307 59.351 58.000 0.073 0.000 1.239 161 F CB -0.080 38.946 39.000 0.043 0.000 0.991 161 F HN -0.018 nan 8.300 nan 0.000 0.474 162 I N -0.128 120.638 120.570 0.328 0.000 2.252 162 I HA -0.298 3.879 4.170 0.011 0.000 0.245 162 I C 2.326 178.496 176.117 0.088 0.000 1.102 162 I CA 1.021 62.444 61.300 0.205 0.000 1.385 162 I CB -0.519 37.570 38.000 0.148 0.000 1.064 162 I HN 0.193 nan 8.210 nan 0.000 0.414 163 L N 0.151 121.431 121.223 0.095 0.000 2.012 163 L HA -0.213 4.133 4.340 0.011 0.000 0.210 163 L C 2.860 179.817 176.870 0.146 0.000 1.073 163 L CA 1.248 56.157 54.840 0.115 0.000 0.748 163 L CB -0.612 41.532 42.059 0.141 0.000 0.891 163 L HN 0.224 nan 8.230 nan 0.000 0.431 164 R N -0.564 120.017 120.500 0.134 0.000 2.075 164 R HA -0.112 4.235 4.340 0.011 0.000 0.232 164 R C 2.499 178.754 176.300 -0.075 0.000 1.126 164 R CA 1.481 57.598 56.100 0.028 0.000 0.963 164 R CB -1.167 29.116 30.300 -0.028 0.000 0.858 164 R HN 0.261 nan 8.270 nan 0.000 0.435 165 S N 0.889 116.490 115.700 -0.166 0.000 2.368 165 S HA -0.111 4.366 4.470 0.011 0.000 0.225 165 S C 1.605 176.166 174.600 -0.065 0.000 1.030 165 S CA 1.294 59.382 58.200 -0.187 0.000 0.999 165 S CB 0.063 63.112 63.200 -0.252 0.000 0.844 165 S HN 0.285 nan 8.310 nan 0.000 0.459 166 K N -0.126 120.264 120.400 -0.016 0.000 2.432 166 K HA 0.125 4.452 4.320 0.011 0.000 0.196 166 K C 1.142 177.749 176.600 0.011 0.000 1.038 166 K CA 0.547 56.838 56.287 0.006 0.000 0.986 166 K CB -0.178 32.335 32.500 0.021 0.000 0.782 166 K HN 0.522 nan 8.250 nan 0.000 0.485 167 G N 1.392 110.201 108.800 0.016 0.000 2.165 167 G HA2 -0.203 3.764 3.960 0.011 0.000 0.226 167 G HA3 -0.203 3.764 3.960 0.011 0.000 0.226 167 G C -0.084 174.848 174.900 0.054 0.000 1.035 167 G CA -0.228 44.884 45.100 0.021 0.000 0.744 167 G HN 0.089 nan 8.290 nan 0.000 0.501 168 V N 1.092 121.066 119.914 0.101 0.000 2.498 168 V HA 0.459 4.585 4.120 0.011 0.000 0.279 168 V C 1.048 177.296 176.094 0.256 0.000 1.048 168 V CA 0.631 63.015 62.300 0.141 0.000 0.967 168 V CB 1.586 33.477 31.823 0.114 0.000 0.988 168 V HN 0.548 nan 8.190 nan 0.000 0.473 169 D N 1.296 121.818 120.400 0.202 0.000 2.469 169 D HA 0.086 4.732 4.640 0.011 0.000 0.213 169 D C 0.378 176.857 176.300 0.298 0.000 1.135 169 D CA -0.001 54.143 54.000 0.240 0.000 0.834 169 D CB 0.562 41.403 40.800 0.068 0.000 1.009 169 D HN 0.453 nan 8.370 nan 0.000 0.507 170 T N 1.399 116.077 114.554 0.207 0.000 2.840 170 T HA 0.564 4.920 4.350 0.011 0.000 0.287 170 T C -0.216 174.523 174.700 0.065 0.000 0.991 170 T CA -0.768 61.414 62.100 0.138 0.000 0.964 170 T CB 1.424 70.339 68.868 0.078 0.000 0.954 170 T HN 0.218 nan 8.240 nan 0.000 0.438 171 I N 0.167 120.752 120.570 0.026 0.000 2.530 171 I HA 0.886 5.063 4.170 0.011 0.000 0.297 171 I C -1.026 175.072 176.117 -0.032 0.000 1.011 171 I CA -1.278 59.987 61.300 -0.058 0.000 1.107 171 I CB 1.866 39.759 38.000 -0.177 0.000 1.285 171 I HN 0.211 nan 8.210 nan 0.000 0.436 172 V N 6.679 126.565 119.914 -0.047 0.000 2.378 172 V HA 0.460 4.586 4.120 0.011 0.000 0.288 172 V C 0.026 176.089 176.094 -0.051 0.000 1.016 172 V CA -0.421 61.857 62.300 -0.037 0.000 0.840 172 V CB 1.456 33.260 31.823 -0.032 0.000 0.994 172 V HN 0.572 nan 8.190 nan 0.000 0.431 173 L N 4.410 125.607 121.223 -0.044 0.000 2.317 173 L HA 0.956 5.302 4.340 0.011 0.000 0.281 173 L C 0.597 177.466 176.870 -0.001 0.000 1.024 173 L CA -0.214 54.602 54.840 -0.040 0.000 0.810 173 L CB 1.909 43.928 42.059 -0.068 0.000 1.240 173 L HN 0.766 nan 8.230 nan 0.000 0.427 174 G N 0.226 109.052 108.800 0.042 0.000 2.695 174 G HA2 0.756 4.722 3.960 0.011 0.000 0.290 174 G HA3 0.756 4.722 3.960 0.011 0.000 0.290 174 G C -0.596 174.404 174.900 0.167 0.000 1.410 174 G CA -0.042 45.121 45.100 0.106 0.000 0.844 174 G HN 0.970 nan 8.290 nan 0.000 0.478 175 G N -1.321 107.436 108.800 -0.071 0.000 2.301 175 G HA2 0.356 4.323 3.960 0.011 0.000 0.194 175 G HA3 0.356 4.323 3.960 0.011 0.000 0.194 175 G C -1.258 173.197 174.900 -0.742 0.000 1.266 175 G CA -0.445 44.309 45.100 -0.577 0.000 1.210 175 G HN 1.082 nan 8.290 nan 0.000 0.524 176 F N 0.121 119.901 119.950 -0.283 0.000 2.576 176 F HA 0.783 5.324 4.527 0.022 0.000 0.313 176 F C 0.384 176.086 175.800 -0.163 0.000 1.078 176 F CA -0.810 56.979 58.000 -0.351 0.000 0.921 176 F CB 2.126 40.643 39.000 -0.805 0.000 1.232 176 F HN 0.402 nan 8.300 nan 0.000 0.459 177 L N 1.742 123.006 121.223 0.068 0.000 2.322 177 L HA 0.388 4.735 4.340 0.011 0.000 0.279 177 L C 1.141 178.044 176.870 0.055 0.000 1.036 177 L CA -0.414 54.442 54.840 0.027 0.000 0.807 177 L CB 1.733 43.824 42.059 0.053 0.000 1.226 177 L HN 0.754 nan 8.230 nan 0.000 0.433 178 T N 0.483 115.074 114.554 0.062 0.000 2.620 178 T HA -0.204 4.152 4.350 0.011 0.000 0.267 178 T C 1.296 176.092 174.700 0.160 0.000 1.044 178 T CA 2.270 64.443 62.100 0.121 0.000 1.161 178 T CB -0.274 68.637 68.868 0.072 0.000 0.862 178 T HN 0.780 nan 8.240 nan 0.000 0.438 179 N N -0.174 118.585 118.700 0.097 0.000 2.268 179 N HA 0.127 4.874 4.740 0.011 0.000 0.204 179 N C 1.083 176.642 175.510 0.082 0.000 1.124 179 N CA -0.077 53.031 53.050 0.098 0.000 0.838 179 N CB -0.540 37.981 38.487 0.057 0.000 0.994 179 N HN 0.440 nan 8.380 nan 0.000 0.489 180 C N -0.541 118.807 119.300 0.080 0.000 3.186 180 C HA 0.287 4.754 4.460 0.011 0.000 0.130 180 C C 2.481 177.504 174.990 0.056 0.000 2.543 180 C CA 0.325 59.382 59.018 0.066 0.000 0.995 180 C CB -0.116 27.672 27.740 0.080 0.000 1.604 180 C HN 0.538 nan 8.230 nan 0.000 0.645 181 C N 1.346 120.685 119.300 0.065 0.000 2.440 181 C HA 0.012 4.479 4.460 0.011 0.000 0.278 181 C C 2.510 177.521 174.990 0.035 0.000 1.295 181 C CA 1.023 60.071 59.018 0.051 0.000 1.738 181 C CB -1.525 26.256 27.740 0.068 0.000 1.987 181 C HN 0.626 nan 8.230 nan 0.000 0.492 182 V N 1.026 120.967 119.914 0.046 0.000 2.237 182 V HA -0.252 3.874 4.120 0.011 0.000 0.245 182 V C 2.564 178.643 176.094 -0.025 0.000 1.046 182 V CA 2.356 64.668 62.300 0.021 0.000 1.007 182 V CB -0.828 31.038 31.823 0.072 0.000 0.638 182 V HN 0.573 nan 8.190 nan 0.000 0.445 183 E N 0.121 120.344 120.200 0.039 0.000 2.070 183 E HA -0.235 4.121 4.350 0.011 0.000 0.197 183 E C 2.376 178.917 176.600 -0.098 0.000 1.004 183 E CA 1.774 58.163 56.400 -0.017 0.000 0.805 183 E CB -0.167 29.588 29.700 0.093 0.000 0.744 183 E HN 0.557 nan 8.360 nan 0.000 0.451 184 S N -0.384 115.289 115.700 -0.045 0.000 2.370 184 S HA -0.163 4.314 4.470 0.011 0.000 0.226 184 S C 2.001 176.592 174.600 -0.014 0.000 1.033 184 S CA 1.657 59.830 58.200 -0.045 0.000 1.011 184 S CB -0.361 62.839 63.200 -0.001 0.000 0.852 184 S HN 0.375 nan 8.310 nan 0.000 0.457 185 T N 2.063 116.635 114.554 0.030 0.000 2.857 185 T HA 0.035 4.392 4.350 0.011 0.000 0.266 185 T C 1.758 176.527 174.700 0.116 0.000 1.048 185 T CA 1.055 63.242 62.100 0.146 0.000 1.139 185 T CB -0.254 68.659 68.868 0.074 0.000 0.874 185 T HN 0.348 nan 8.240 nan 0.000 0.455 186 M N 1.029 120.604 119.600 -0.041 0.000 2.065 186 M HA -0.168 4.319 4.480 0.011 0.000 0.259 186 M C 2.421 178.666 176.300 -0.092 0.000 1.069 186 M CA 1.740 56.984 55.300 -0.094 0.000 1.110 186 M CB -0.116 32.319 32.600 -0.274 0.000 1.328 186 M HN 0.058 nan 8.290 nan 0.000 0.405 187 R N -0.783 119.547 120.500 -0.282 0.000 2.083 187 R HA -0.139 4.207 4.340 0.011 0.000 0.237 187 R C 2.031 178.250 176.300 -0.135 0.000 1.137 187 R CA 2.241 58.041 56.100 -0.499 0.000 0.951 187 R CB -0.761 29.140 30.300 -0.665 0.000 0.851 187 R HN 0.458 nan 8.270 nan 0.000 0.434 188 T N -0.480 114.009 114.554 -0.108 0.000 2.904 188 T HA -0.046 4.310 4.350 0.011 0.000 0.267 188 T C 1.797 176.300 174.700 -0.328 0.000 1.059 188 T CA 1.172 63.167 62.100 -0.175 0.000 1.137 188 T CB -0.276 68.492 68.868 -0.167 0.000 0.879 188 T HN 0.529 nan 8.240 nan 0.000 0.467 189 G N 0.233 108.912 108.800 -0.202 0.000 2.421 189 G HA2 -0.258 3.708 3.960 0.011 0.000 0.216 189 G HA3 -0.258 3.708 3.960 0.011 0.000 0.216 189 G C 1.333 176.330 174.900 0.162 0.000 1.171 189 G CA 0.667 45.738 45.100 -0.049 0.000 0.775 189 G HN 0.496 nan 8.290 nan 0.000 0.543 190 Y N 1.595 121.933 120.300 0.064 0.000 2.114 190 Y HA -0.154 4.402 4.550 0.010 0.000 0.282 190 Y C 2.842 178.776 175.900 0.057 0.000 1.165 190 Y CA 2.169 60.339 58.100 0.117 0.000 1.148 190 Y CB 0.077 38.705 38.460 0.280 0.000 0.972 190 Y HN 0.194 nan 8.280 nan 0.000 0.504 191 E N 0.068 120.327 120.200 0.098 0.000 2.150 191 E HA -0.143 4.213 4.350 0.011 0.000 0.193 191 E C 1.846 178.371 176.600 -0.126 0.000 0.985 191 E CA 1.002 57.393 56.400 -0.015 0.000 0.814 191 E CB -0.229 29.478 29.700 0.013 0.000 0.752 191 E HN 0.531 nan 8.360 nan 0.000 0.466 192 R N -0.365 120.047 120.500 -0.147 0.000 2.335 192 R HA 0.099 4.446 4.340 0.011 0.000 0.223 192 R C 0.972 177.070 176.300 -0.336 0.000 0.940 192 R CA 0.484 56.456 56.100 -0.213 0.000 1.086 192 R CB 0.272 30.449 30.300 -0.205 0.000 1.073 192 R HN 0.210 nan 8.270 nan 0.000 0.504 193 G N 0.474 109.110 108.800 -0.274 0.000 2.179 193 G HA2 -0.297 3.670 3.960 0.011 0.000 0.260 193 G HA3 -0.297 3.670 3.960 0.011 0.000 0.260 193 G C 0.062 174.797 174.900 -0.275 0.000 0.977 193 G CA -0.259 44.659 45.100 -0.303 0.000 0.641 193 G HN 0.209 nan 8.290 nan 0.000 0.533 194 F N 0.584 120.491 119.950 -0.072 0.000 2.450 194 F HA 0.486 5.021 4.527 0.013 0.000 0.339 194 F C 1.271 177.075 175.800 0.006 0.000 1.146 194 F CA -0.254 57.739 58.000 -0.011 0.000 1.267 194 F CB 0.637 39.659 39.000 0.037 0.000 1.178 194 F HN 0.117 nan 8.300 nan 0.000 0.585 195 R N 2.142 122.781 120.500 0.232 0.000 2.216 195 R HA 0.484 4.831 4.340 0.011 0.000 0.332 195 R C -1.751 174.648 176.300 0.166 0.000 1.056 195 R CA -0.302 55.893 56.100 0.158 0.000 0.901 195 R CB 0.347 30.709 30.300 0.103 0.000 1.039 195 R HN 0.512 nan 8.270 nan 0.000 0.456 196 V N 7.349 127.361 119.914 0.163 0.000 2.370 196 V HA 0.335 4.461 4.120 0.011 0.000 0.279 196 V C 0.235 176.365 176.094 0.061 0.000 1.029 196 V CA -0.599 61.766 62.300 0.109 0.000 0.870 196 V CB 1.280 33.181 31.823 0.130 0.000 0.984 196 V HN 0.711 nan 8.190 nan 0.000 0.451 197 I N 4.588 125.174 120.570 0.028 0.000 2.377 197 I HA 0.442 4.619 4.170 0.011 0.000 0.293 197 I C 0.402 176.508 176.117 -0.018 0.000 0.987 197 I CA -0.122 61.187 61.300 0.015 0.000 1.185 197 I CB 2.140 40.151 38.000 0.019 0.000 1.341 197 I HN 0.703 nan 8.210 nan 0.000 0.455 198 T N 4.853 119.394 114.554 -0.022 0.000 2.771 198 T HA 0.559 4.915 4.350 0.011 0.000 0.281 198 T C -0.292 174.448 174.700 0.067 0.000 0.982 198 T CA -0.772 61.305 62.100 -0.039 0.000 0.978 198 T CB 0.985 69.738 68.868 -0.192 0.000 0.930 198 T HN 0.291 nan 8.240 nan 0.000 0.447 199 L N 4.371 125.634 121.223 0.067 0.000 2.334 199 L HA 0.220 4.566 4.340 0.011 0.000 0.286 199 L C 2.011 178.950 176.870 0.115 0.000 1.108 199 L CA -0.640 54.245 54.840 0.075 0.000 0.875 199 L CB 0.184 42.273 42.059 0.049 0.000 1.246 199 L HN 1.001 nan 8.230 nan 0.000 0.439 200 T N -2.760 111.864 114.554 0.116 0.000 2.962 200 T HA -0.130 4.226 4.350 0.011 0.000 0.270 200 T C 0.937 175.687 174.700 0.083 0.000 1.088 200 T CA 1.010 63.166 62.100 0.094 0.000 1.127 200 T CB -0.187 68.711 68.868 0.049 0.000 0.883 200 T HN 0.651 nan 8.240 nan 0.000 0.493 201 D N -0.612 119.832 120.400 0.073 0.000 2.501 201 D HA 0.165 4.811 4.640 0.011 0.000 0.226 201 D C 0.284 176.617 176.300 0.055 0.000 1.198 201 D CA -0.716 53.324 54.000 0.067 0.000 0.830 201 D CB -0.907 39.918 40.800 0.041 0.000 1.014 201 D HN 0.456 nan 8.370 nan 0.000 0.496 202 C N 0.917 120.254 119.300 0.060 0.000 2.859 202 C HA 0.461 4.928 4.460 0.011 0.000 0.256 202 C C 0.217 175.205 174.990 -0.004 0.000 1.660 202 C CA -0.695 58.352 59.018 0.048 0.000 1.755 202 C CB -0.694 27.090 27.740 0.074 0.000 3.127 202 C HN 0.343 nan 8.230 nan 0.000 0.494 203 V N -1.401 118.505 119.914 -0.014 0.000 3.001 203 V HA 1.060 5.186 4.120 0.011 0.000 0.314 203 V C -0.393 175.632 176.094 -0.116 0.000 1.099 203 V CA -0.520 61.714 62.300 -0.109 0.000 0.989 203 V CB 1.709 33.562 31.823 0.050 0.000 1.040 203 V HN 0.316 nan 8.190 nan 0.000 0.434 204 A N 1.637 124.273 122.820 -0.308 0.000 2.566 204 A HA 1.098 5.425 4.320 0.011 0.000 0.292 204 A C -0.334 177.228 177.584 -0.036 0.000 1.112 204 A CA -0.275 51.660 52.037 -0.169 0.000 0.707 204 A CB 1.695 20.583 19.000 -0.186 0.000 1.302 204 A HN 2.520 nan 8.150 nan 0.000 0.409 205 A N -0.732 122.092 122.820 0.007 0.000 2.524 205 A HA 0.762 5.088 4.320 0.011 0.000 0.286 205 A C 0.759 178.349 177.584 0.010 0.000 1.203 205 A CA 0.395 52.454 52.037 0.036 0.000 0.736 205 A CB 0.291 19.343 19.000 0.087 0.000 1.322 205 A HN 1.867 nan 8.150 nan 0.000 0.424 206 T N -2.072 112.499 114.554 0.029 0.000 3.148 206 T HA 0.329 4.685 4.350 0.011 0.000 0.253 206 T C 0.550 175.250 174.700 0.001 0.000 1.134 206 T CA 0.905 63.020 62.100 0.026 0.000 1.051 206 T CB -0.406 68.496 68.868 0.058 0.000 0.959 206 T HN 1.579 nan 8.240 nan 0.000 0.525 207 S N -0.495 115.202 115.700 -0.006 0.000 2.543 207 S HA 0.413 4.889 4.470 0.011 0.000 0.271 207 S C 0.241 174.821 174.600 -0.033 0.000 1.148 207 S CA -0.651 57.538 58.200 -0.020 0.000 0.914 207 S CB 2.125 65.326 63.200 0.000 0.000 1.096 207 S HN 0.061 nan 8.310 nan 0.000 0.471 208 Q N 2.438 122.191 119.800 -0.079 0.000 2.123 208 Q HA 0.077 4.423 4.340 0.011 0.000 0.199 208 Q C 1.655 177.633 176.000 -0.037 0.000 0.966 208 Q CA 2.240 57.972 55.803 -0.119 0.000 0.845 208 Q CB -0.220 28.384 28.738 -0.223 0.000 0.907 208 Q HN 0.883 nan 8.270 nan 0.000 0.439 209 E N 0.047 120.225 120.200 -0.036 0.000 2.023 209 E HA -0.242 4.114 4.350 0.011 0.000 0.196 209 E C 1.688 178.285 176.600 -0.004 0.000 1.003 209 E CA 1.664 58.051 56.400 -0.022 0.000 0.809 209 E CB 0.005 29.696 29.700 -0.014 0.000 0.755 209 E HN 0.502 nan 8.360 nan 0.000 0.449 210 E N -1.025 119.183 120.200 0.013 0.000 2.106 210 E HA -0.218 4.139 4.350 0.011 0.000 0.192 210 E C 2.024 178.625 176.600 0.000 0.000 0.984 210 E CA 1.055 57.464 56.400 0.016 0.000 0.806 210 E CB -0.225 29.492 29.700 0.029 0.000 0.750 210 E HN 0.379 nan 8.360 nan 0.000 0.458 211 H N 1.549 120.563 119.070 -0.092 0.000 2.265 211 H HA -0.151 4.407 4.556 0.004 0.000 0.295 211 H C 1.890 177.101 175.328 -0.196 0.000 1.084 211 H CA 2.276 58.240 56.048 -0.139 0.000 1.261 211 H CB 0.009 29.698 29.762 -0.123 0.000 1.360 211 H HN -0.003 nan 8.280 nan 0.000 0.487 212 N N 0.208 118.864 118.700 -0.072 0.000 2.104 212 N HA -0.148 4.599 4.740 0.011 0.000 0.190 212 N C 1.507 176.858 175.510 -0.266 0.000 1.024 212 N CA 1.367 54.318 53.050 -0.165 0.000 0.853 212 N CB -0.343 38.094 38.487 -0.083 0.000 1.008 212 N HN 0.467 nan 8.380 nan 0.000 0.424 213 N N 0.412 118.997 118.700 -0.190 0.000 2.250 213 N HA 0.059 4.806 4.740 0.011 0.000 0.181 213 N C 1.579 177.016 175.510 -0.121 0.000 1.017 213 N CA 0.832 53.786 53.050 -0.159 0.000 0.866 213 N CB -0.327 38.166 38.487 0.009 0.000 0.985 213 N HN 0.198 nan 8.380 nan 0.000 0.429 214 A N 1.337 124.048 122.820 -0.181 0.000 1.883 214 A HA -0.085 4.241 4.320 0.011 0.000 0.217 214 A C 2.300 179.552 177.584 -0.552 0.000 1.186 214 A CA 1.036 52.935 52.037 -0.231 0.000 0.624 214 A CB -0.748 18.097 19.000 -0.258 0.000 0.822 214 A HN 0.200 nan 8.150 nan 0.000 0.444 215 I N -0.605 119.463 120.570 -0.837 0.000 2.286 215 I HA -0.197 3.979 4.170 0.011 0.000 0.248 215 I C 2.619 178.502 176.117 -0.389 0.000 1.115 215 I CA 1.447 62.197 61.300 -0.915 0.000 1.392 215 I CB -0.040 37.509 38.000 -0.753 0.000 1.065 215 I HN 0.243 nan 8.210 nan 0.000 0.418 216 S N -0.903 114.601 115.700 -0.327 0.000 2.388 216 S HA -0.040 4.436 4.470 0.011 0.000 0.223 216 S C 1.736 176.253 174.600 -0.139 0.000 1.034 216 S CA 0.842 58.875 58.200 -0.278 0.000 0.963 216 S CB -0.049 62.874 63.200 -0.462 0.000 0.827 216 S HN 0.303 nan 8.310 nan 0.000 0.481 217 Y N 1.399 121.671 120.300 -0.047 0.000 2.441 217 Y HA 0.209 4.767 4.550 0.013 0.000 0.288 217 Y C 1.920 177.850 175.900 0.049 0.000 1.118 217 Y CA 0.070 58.168 58.100 -0.003 0.000 1.215 217 Y CB -0.189 38.268 38.460 -0.004 0.000 1.118 217 Y HN 0.166 nan 8.280 nan 0.000 0.547 218 D N -1.331 119.228 120.400 0.266 0.000 2.431 218 D HA 0.010 4.656 4.640 0.011 0.000 0.235 218 D C 2.104 178.669 176.300 0.441 0.000 0.980 218 D CA 0.614 54.817 54.000 0.338 0.000 0.912 218 D CB -0.548 40.457 40.800 0.341 0.000 1.056 218 D HN 0.214 nan 8.370 nan 0.000 0.494 219 F N 1.115 121.115 119.950 0.083 0.000 2.171 219 F HA -0.074 4.455 4.527 0.003 0.000 0.300 219 F C -0.537 175.282 175.800 0.032 0.000 1.090 219 F CA 0.489 58.526 58.000 0.061 0.000 1.293 219 F CB -0.963 38.040 39.000 0.005 0.000 1.013 219 F HN 0.044 nan 8.300 nan 0.000 0.486 220 P HA -0.149 nan 4.420 nan 0.000 0.225 220 P C 1.371 178.638 177.300 -0.056 0.000 1.148 220 P CA 1.419 64.558 63.100 0.064 0.000 0.779 220 P CB -0.139 31.592 31.700 0.052 0.000 0.780 221 M N -3.030 116.497 119.600 -0.121 0.000 2.334 221 M HA 0.030 4.516 4.480 0.011 0.000 0.266 221 M C 0.637 176.371 176.300 -0.943 0.000 1.082 221 M CA 1.574 56.580 55.300 -0.489 0.000 1.141 221 M CB -0.072 32.175 32.600 -0.588 0.000 1.380 221 M HN -0.106 nan 8.290 nan 0.000 0.440 222 F N -0.909 118.810 119.950 -0.385 0.000 2.781 222 F HA 0.235 4.767 4.527 0.008 0.000 0.322 222 F C 0.680 176.330 175.800 -0.251 0.000 1.108 222 F CA -0.479 57.150 58.000 -0.618 0.000 1.179 222 F CB 0.544 39.307 39.000 -0.394 0.000 1.072 222 F HN -0.037 nan 8.300 nan 0.000 0.545 223 S N -1.215 114.481 115.700 -0.007 0.000 2.636 223 S HA 0.644 5.120 4.470 0.011 0.000 0.268 223 S C -1.332 173.296 174.600 0.047 0.000 1.159 223 S CA -0.862 57.363 58.200 0.042 0.000 0.815 223 S CB 1.564 64.737 63.200 -0.045 0.000 1.130 223 S HN -0.232 nan 8.310 nan 0.000 0.471 224 V N 2.798 122.744 119.914 0.054 0.000 2.304 224 V HA 0.465 4.591 4.120 0.011 0.000 0.269 224 V C -2.343 173.784 176.094 0.056 0.000 1.036 224 V CA -1.675 60.657 62.300 0.052 0.000 0.840 224 V CB 0.555 32.407 31.823 0.050 0.000 1.036 224 V HN 0.747 nan 8.190 nan 0.000 0.466 225 P HA 0.370 nan 4.420 nan 0.000 0.276 225 P C -0.678 176.665 177.300 0.071 0.000 1.235 225 P CA 0.005 63.171 63.100 0.109 0.000 0.772 225 P CB 0.884 32.675 31.700 0.152 0.000 0.871 226 M N 1.318 120.958 119.600 0.066 0.000 2.575 226 M HA 0.346 4.832 4.480 0.011 0.000 0.284 226 M C 0.449 176.776 176.300 0.044 0.000 1.253 226 M CA -0.608 54.719 55.300 0.045 0.000 0.861 226 M CB 2.755 35.375 32.600 0.034 0.000 1.733 226 M HN 0.237 nan 8.290 nan 0.000 0.462 227 T N -1.920 112.654 114.554 0.032 0.000 2.847 227 T HA 0.309 4.665 4.350 0.011 0.000 0.279 227 T C 1.099 175.812 174.700 0.022 0.000 0.984 227 T CA -0.190 61.927 62.100 0.028 0.000 0.988 227 T CB 1.004 69.884 68.868 0.019 0.000 1.040 227 T HN 0.783 nan 8.240 nan 0.000 0.528 228 S N 1.240 116.952 115.700 0.020 0.000 2.356 228 S HA -0.123 4.353 4.470 0.011 0.000 0.223 228 S C 2.481 177.086 174.600 0.009 0.000 1.032 228 S CA 0.769 58.977 58.200 0.013 0.000 1.005 228 S CB -1.385 61.823 63.200 0.013 0.000 0.867 228 S HN 1.063 nan 8.310 nan 0.000 0.449 229 A N 2.630 125.455 122.820 0.009 0.000 1.917 229 A HA -0.218 4.109 4.320 0.011 0.000 0.219 229 A C 1.957 179.545 177.584 0.007 0.000 1.182 229 A CA 2.022 54.062 52.037 0.006 0.000 0.633 229 A CB -0.978 18.025 19.000 0.005 0.000 0.819 229 A HN 0.514 nan 8.150 nan 0.000 0.448 230 D N -0.582 119.824 120.400 0.009 0.000 2.123 230 D HA -0.059 4.587 4.640 0.011 0.000 0.200 230 D C 2.116 178.421 176.300 0.009 0.000 0.976 230 D CA 1.318 55.324 54.000 0.010 0.000 0.831 230 D CB -0.540 40.268 40.800 0.013 0.000 0.974 230 D HN 0.217 nan 8.370 nan 0.000 0.469 231 V N 1.425 121.344 119.914 0.009 0.000 2.295 231 V HA -0.226 3.900 4.120 0.011 0.000 0.246 231 V C 2.554 178.649 176.094 0.001 0.000 1.049 231 V CA 1.147 63.450 62.300 0.005 0.000 1.024 231 V CB -0.404 31.421 31.823 0.003 0.000 0.648 231 V HN 0.178 nan 8.190 nan 0.000 0.447 232 I N 0.449 121.019 120.570 0.000 0.000 2.151 232 I HA -0.312 3.864 4.170 0.011 0.000 0.243 232 I C 2.690 178.807 176.117 0.000 0.000 1.080 232 I CA 1.702 63.001 61.300 -0.001 0.000 1.339 232 I CB -0.655 37.344 38.000 -0.001 0.000 1.039 232 I HN 0.314 nan 8.210 nan 0.000 0.409 233 A N 0.662 123.483 122.820 0.002 0.000 1.883 233 A HA -0.213 4.114 4.320 0.011 0.000 0.217 233 A C 2.527 180.113 177.584 0.003 0.000 1.186 233 A CA 2.128 54.167 52.037 0.003 0.000 0.624 233 A CB -0.895 18.107 19.000 0.004 0.000 0.822 233 A HN 0.465 nan 8.150 nan 0.000 0.444 234 A N -0.529 122.293 122.820 0.004 0.000 1.898 234 A HA 0.231 4.557 4.320 0.011 0.000 0.216 234 A C 1.375 178.961 177.584 0.003 0.000 1.181 234 A CA 0.678 52.718 52.037 0.005 0.000 0.620 234 A CB -0.505 18.499 19.000 0.007 0.000 0.819 234 A HN 0.464 nan 8.150 nan 0.000 0.442 235 L N 0.000 121.223 121.223 0.001 0.000 2.949 235 L HA 0.000 4.346 4.340 0.011 0.000 0.249 235 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 235 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502