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 3gb8_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMEELSQALA SSFSVSQDLN STAAPHPRLS QYKSKYSSLE QSERRRRLLE DATA SEQUENCE LQKSKRLDYV NHARRLAXXX XXXXXXXXXX XXXXXXXXXX XXXXLPKHYA DATA SEQUENCE NQLMLSEWLI DVPSDLGQEW IVVVCPVGKR ALIVASRGST SAYTKSGYCV DATA SEQUENCE NRFSSLLPGG NRRNSTAKDY TILDCIYNEV NQTYYVLDVM CWRGHPFYDC DATA SEQUENCE QTDFRFYWMH SKLPEEEGLG EKTKLNPFKF VGLKNFPCTP ESLCDVLSMD DATA SEQUENCE FPFEVDGLLF YHKQTHYSPG STPLVGWLRP YMVSDVLGVA VPAGP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.598 174.600 -0.003 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 1 M N 2.659 122.261 119.600 0.004 0.000 2.254 1 M HA 0.293 4.773 4.480 -0.000 0.000 0.265 1 M C 1.613 177.922 176.300 0.016 0.000 1.066 1 M CA 1.488 56.792 55.300 0.007 0.000 1.123 1 M CB -0.355 32.252 32.600 0.012 0.000 1.388 1 M HN 0.371 nan 8.290 nan 0.000 0.425 2 E N -0.215 120.002 120.200 0.027 0.000 2.107 2 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 2 E C 1.837 178.452 176.600 0.026 0.000 0.982 2 E CA 0.962 57.394 56.400 0.053 0.000 0.809 2 E CB -0.055 29.685 29.700 0.066 0.000 0.756 2 E HN 0.634 nan 8.360 nan 0.000 0.459 3 E N 0.121 120.324 120.200 0.005 0.000 2.153 3 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 3 E C 2.206 178.773 176.600 -0.054 0.000 0.988 3 E CA 0.601 56.989 56.400 -0.020 0.000 0.811 3 E CB 0.041 29.732 29.700 -0.015 0.000 0.746 3 E HN 0.087 nan 8.360 nan 0.000 0.466 4 L N 0.248 121.443 121.223 -0.046 0.000 2.044 4 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 4 L C 2.244 179.061 176.870 -0.089 0.000 1.075 4 L CA 1.653 56.456 54.840 -0.062 0.000 0.747 4 L CB -0.474 41.560 42.059 -0.042 0.000 0.903 4 L HN -0.035 nan 8.230 nan 0.000 0.435 5 S N -0.669 114.986 115.700 -0.074 0.000 2.359 5 S HA -0.309 4.161 4.470 -0.000 0.000 0.224 5 S C 1.874 176.273 174.600 -0.335 0.000 1.035 5 S CA 1.661 59.798 58.200 -0.106 0.000 1.018 5 S CB -0.480 62.724 63.200 0.007 0.000 0.876 5 S HN 0.590 nan 8.310 nan 0.000 0.448 6 Q N 0.825 120.346 119.800 -0.465 0.000 2.096 6 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 6 Q C 2.212 177.951 176.000 -0.435 0.000 0.982 6 Q CA 1.491 56.797 55.803 -0.828 0.000 0.850 6 Q CB -0.329 28.174 28.738 -0.391 0.000 0.901 6 Q HN 0.573 nan 8.270 nan 0.000 0.422 7 A N 0.600 123.283 122.820 -0.229 0.000 1.930 7 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 7 A C 1.961 179.489 177.584 -0.094 0.000 1.175 7 A CA 1.093 53.050 52.037 -0.133 0.000 0.627 7 A CB -0.544 18.396 19.000 -0.101 0.000 0.815 7 A HN 0.502 nan 8.150 nan 0.000 0.443 8 L N -1.192 119.969 121.223 -0.103 0.000 2.179 8 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 8 L C 2.703 179.635 176.870 0.104 0.000 1.096 8 L CA 1.173 56.012 54.840 -0.001 0.000 0.779 8 L CB -0.243 41.804 42.059 -0.018 0.000 0.922 8 L HN 0.353 nan 8.230 nan 0.000 0.443 9 A N -0.663 122.126 122.820 -0.051 0.000 1.854 9 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 9 A C 2.375 179.991 177.584 0.053 0.000 1.192 9 A CA 1.771 53.809 52.037 0.002 0.000 0.611 9 A CB -0.733 18.202 19.000 -0.109 0.000 0.832 9 A HN 0.548 nan 8.150 nan 0.000 0.442 10 S N -1.979 113.703 115.700 -0.030 0.000 2.517 10 S HA 0.192 4.662 4.470 -0.000 0.000 0.214 10 S C 0.557 175.189 174.600 0.055 0.000 0.991 10 S CA 0.635 58.854 58.200 0.032 0.000 0.906 10 S CB 0.126 63.319 63.200 -0.011 0.000 0.789 10 S HN 0.222 nan 8.310 nan 0.000 0.513 11 S N 1.448 117.203 115.700 0.091 0.000 2.474 11 S HA 0.488 4.958 4.470 -0.000 0.000 0.224 11 S C -1.211 173.572 174.600 0.305 0.000 1.209 11 S CA -0.565 57.717 58.200 0.137 0.000 1.212 11 S CB -0.084 63.137 63.200 0.035 0.000 1.137 11 S HN 0.484 nan 8.310 nan 0.000 0.446 12 F N 2.469 122.508 119.950 0.149 0.000 3.090 12 F HA 0.639 5.166 4.527 -0.000 0.000 0.381 12 F C -0.820 175.047 175.800 0.112 0.000 1.231 12 F CA -0.844 57.220 58.000 0.107 0.000 1.177 12 F CB 0.861 39.892 39.000 0.053 0.000 1.598 12 F HN 0.129 nan 8.300 nan 0.000 0.589 13 S N 3.948 119.717 115.700 0.114 0.000 2.548 13 S HA 0.650 5.120 4.470 -0.000 0.000 0.276 13 S C -0.169 174.357 174.600 -0.124 0.000 1.129 13 S CA -0.433 57.698 58.200 -0.115 0.000 0.931 13 S CB 1.737 64.826 63.200 -0.185 0.000 1.068 13 S HN 0.262 nan 8.310 nan 0.000 0.480 14 V N 3.129 122.946 119.914 -0.162 0.000 2.426 14 V HA 0.158 4.278 4.120 -0.000 0.000 0.242 14 V C 0.937 176.965 176.094 -0.110 0.000 1.036 14 V CA 1.421 63.661 62.300 -0.101 0.000 1.044 14 V CB 0.009 31.778 31.823 -0.090 0.000 0.688 14 V HN 0.933 nan 8.190 nan 0.000 0.462 15 S N 0.092 115.707 115.700 -0.142 0.000 2.530 15 S HA 0.472 4.942 4.470 -0.000 0.000 0.322 15 S C -0.482 173.971 174.600 -0.245 0.000 1.085 15 S CA -0.633 57.480 58.200 -0.145 0.000 1.096 15 S CB 1.272 64.415 63.200 -0.096 0.000 0.988 15 S HN 0.405 nan 8.310 nan 0.000 0.466 16 Q N 2.300 121.904 119.800 -0.326 0.000 3.159 16 Q HA 0.192 4.532 4.340 -0.000 0.000 0.280 16 Q C -0.806 174.980 176.000 -0.356 0.000 1.403 16 Q CA -0.070 55.336 55.803 -0.662 0.000 0.957 16 Q CB -0.214 28.098 28.738 -0.710 0.000 1.729 16 Q HN 0.588 nan 8.270 nan 0.000 0.551 17 D N 1.287 121.555 120.400 -0.221 0.000 2.351 17 D HA 0.099 4.739 4.640 -0.000 0.000 0.251 17 D C 0.078 176.393 176.300 0.025 0.000 1.137 17 D CA -0.048 53.909 54.000 -0.071 0.000 0.879 17 D CB 0.966 41.734 40.800 -0.053 0.000 1.181 17 D HN 0.333 nan 8.370 nan 0.000 0.448 18 L N 2.840 124.107 121.223 0.074 0.000 2.439 18 L HA 0.010 4.350 4.340 -0.000 0.000 0.269 18 L C 0.950 177.903 176.870 0.138 0.000 1.179 18 L CA -0.370 54.553 54.840 0.138 0.000 0.828 18 L CB 0.222 42.350 42.059 0.116 0.000 1.106 18 L HN 0.378 nan 8.230 nan 0.000 0.467 19 N N 0.937 119.749 118.700 0.186 0.000 2.696 19 N HA -0.200 4.540 4.740 -0.000 0.000 0.254 19 N C 0.187 175.861 175.510 0.273 0.000 0.988 19 N CA 0.872 54.068 53.050 0.244 0.000 0.775 19 N CB -0.873 37.749 38.487 0.224 0.000 0.933 19 N HN 0.637 nan 8.380 nan 0.000 0.539 20 S N -0.052 115.770 115.700 0.204 0.000 2.552 20 S HA 0.082 4.552 4.470 -0.000 0.000 0.289 20 S C 1.588 176.297 174.600 0.182 0.000 1.304 20 S CA 0.511 58.781 58.200 0.117 0.000 1.063 20 S CB 0.554 63.795 63.200 0.069 0.000 0.848 20 S HN 0.442 nan 8.310 nan 0.000 0.499 21 T N 2.243 116.706 114.554 -0.152 0.000 3.272 21 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 21 T C 1.220 175.924 174.700 0.007 0.000 1.082 21 T CA 0.221 62.107 62.100 -0.356 0.000 0.968 21 T CB -0.108 68.197 68.868 -0.939 0.000 1.015 21 T HN 0.630 nan 8.240 nan 0.000 0.563 22 A N 0.540 123.406 122.820 0.076 0.000 2.132 22 A HA 0.756 5.076 4.320 -0.000 0.000 0.213 22 A C 1.423 179.112 177.584 0.175 0.000 1.154 22 A CA 0.301 52.387 52.037 0.081 0.000 0.753 22 A CB -0.284 18.731 19.000 0.024 0.000 0.826 22 A HN 0.781 nan 8.150 nan 0.000 0.469 23 A N 0.187 123.170 122.820 0.273 0.000 2.313 23 A HA 0.723 5.043 4.320 -0.000 0.000 0.323 23 A C -2.756 175.081 177.584 0.421 0.000 1.133 23 A CA -2.074 50.130 52.037 0.277 0.000 0.847 23 A CB 0.614 19.751 19.000 0.227 0.000 1.308 23 A HN 0.136 nan 8.150 nan 0.000 0.475 24 P HA 0.038 nan 4.420 nan 0.000 0.272 24 P C -0.525 176.630 177.300 -0.242 0.000 1.230 24 P CA -0.021 63.151 63.100 0.121 0.000 0.788 24 P CB 0.181 31.913 31.700 0.052 0.000 0.949 25 H N 2.860 121.226 119.070 -1.174 0.000 3.167 25 H HA -0.039 4.517 4.556 -0.000 0.000 0.306 25 H C -1.416 173.580 175.328 -0.553 0.000 0.965 25 H CA -1.105 54.060 56.048 -1.472 0.000 1.408 25 H CB -0.310 28.624 29.762 -1.380 0.000 1.406 25 H HN 0.213 nan 8.280 nan 0.000 0.576 26 P HA -0.198 nan 4.420 nan 0.000 0.217 26 P C 1.436 178.648 177.300 -0.146 0.000 1.148 26 P CA 1.836 64.941 63.100 0.008 0.000 0.834 26 P CB 0.024 31.785 31.700 0.102 0.000 0.783 27 R N -0.205 120.042 120.500 -0.421 0.000 2.341 27 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 27 R C 1.090 177.180 176.300 -0.351 0.000 1.082 27 R CA 0.881 56.680 56.100 -0.502 0.000 1.017 27 R CB -0.434 29.323 30.300 -0.906 0.000 0.860 27 R HN 0.240 nan 8.270 nan 0.000 0.473 28 L N -0.349 120.704 121.223 -0.283 0.000 3.086 28 L HA 0.272 4.612 4.340 -0.000 0.000 0.274 28 L C -0.155 176.652 176.870 -0.106 0.000 1.184 28 L CA -0.208 54.530 54.840 -0.171 0.000 1.002 28 L CB 1.131 43.105 42.059 -0.143 0.000 1.383 28 L HN -0.040 nan 8.230 nan 0.000 0.582 29 S N 0.224 115.870 115.700 -0.090 0.000 2.537 29 S HA 0.176 4.646 4.470 -0.000 0.000 0.275 29 S C 0.881 175.434 174.600 -0.078 0.000 1.272 29 S CA -0.478 57.697 58.200 -0.040 0.000 1.050 29 S CB 1.735 64.947 63.200 0.020 0.000 0.961 29 S HN 0.147 nan 8.310 nan 0.000 0.496 30 Q N 1.189 120.906 119.800 -0.137 0.000 2.230 30 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 30 Q C -0.546 175.253 176.000 -0.335 0.000 0.963 30 Q CA 1.194 56.831 55.803 -0.277 0.000 0.866 30 Q CB -0.038 28.470 28.738 -0.383 0.000 0.931 30 Q HN 0.656 nan 8.270 nan 0.000 0.452 31 Y N 1.057 121.360 120.300 0.006 0.000 2.361 31 Y HA 0.233 4.783 4.550 -0.000 0.000 0.332 31 Y C 0.126 176.031 175.900 0.009 0.000 1.101 31 Y CA -1.260 56.846 58.100 0.010 0.000 1.137 31 Y CB 0.793 39.268 38.460 0.025 0.000 1.207 31 Y HN -0.156 nan 8.280 nan 0.000 0.463 32 K N 0.956 121.456 120.400 0.166 0.000 2.285 32 K HA 0.525 4.845 4.320 -0.000 0.000 0.286 32 K C -0.301 176.346 176.600 0.079 0.000 1.072 32 K CA -0.463 55.880 56.287 0.093 0.000 0.913 32 K CB 0.802 33.332 32.500 0.049 0.000 1.067 32 K HN 0.409 nan 8.250 nan 0.000 0.479 33 S N 2.221 117.966 115.700 0.075 0.000 2.593 33 S HA 0.004 4.474 4.470 -0.000 0.000 0.269 33 S C 0.926 175.483 174.600 -0.071 0.000 1.334 33 S CA -0.804 57.413 58.200 0.028 0.000 1.015 33 S CB 0.713 63.975 63.200 0.104 0.000 0.912 33 S HN 0.765 nan 8.310 nan 0.000 0.541 34 K N 0.072 120.321 120.400 -0.252 0.000 2.486 34 K HA -0.018 4.302 4.320 -0.000 0.000 0.194 34 K C 0.106 176.425 176.600 -0.469 0.000 1.033 34 K CA 1.213 57.271 56.287 -0.381 0.000 1.004 34 K CB -0.216 31.978 32.500 -0.510 0.000 0.798 34 K HN 0.546 nan 8.250 nan 0.000 0.495 35 Y N 1.638 121.975 120.300 0.063 0.000 2.468 35 Y HA 0.259 4.809 4.550 -0.000 0.000 0.268 35 Y C 0.315 176.262 175.900 0.080 0.000 1.177 35 Y CA -0.696 57.444 58.100 0.066 0.000 1.265 35 Y CB 0.312 38.810 38.460 0.064 0.000 1.103 35 Y HN -0.084 nan 8.280 nan 0.000 0.522 36 S N -0.024 115.759 115.700 0.139 0.000 2.585 36 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 36 S C -0.039 174.617 174.600 0.093 0.000 1.241 36 S CA -0.669 57.608 58.200 0.128 0.000 1.041 36 S CB 1.460 64.721 63.200 0.101 0.000 0.987 36 S HN 0.149 nan 8.310 nan 0.000 0.512 37 S N 2.428 118.188 115.700 0.099 0.000 2.736 37 S HA 0.347 4.817 4.470 -0.000 0.000 0.285 37 S C 0.380 175.023 174.600 0.071 0.000 1.163 37 S CA -0.740 57.504 58.200 0.073 0.000 1.025 37 S CB 0.320 63.565 63.200 0.076 0.000 1.030 37 S HN 0.647 nan 8.310 nan 0.000 0.486 38 L N 2.919 124.173 121.223 0.052 0.000 2.549 38 L HA 0.157 4.497 4.340 -0.000 0.000 0.229 38 L C 0.662 177.556 176.870 0.039 0.000 1.158 38 L CA 0.843 55.710 54.840 0.045 0.000 0.842 38 L CB -0.168 41.906 42.059 0.026 0.000 0.952 38 L HN 0.657 nan 8.230 nan 0.000 0.452 39 E N -0.444 119.782 120.200 0.042 0.000 2.175 39 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 39 E C -0.061 176.568 176.600 0.048 0.000 0.969 39 E CA -0.127 56.296 56.400 0.039 0.000 0.796 39 E CB 1.581 31.302 29.700 0.034 0.000 1.104 39 E HN 0.148 nan 8.360 nan 0.000 0.395 40 Q N 0.614 120.442 119.800 0.047 0.000 2.330 40 Q HA 0.000 4.340 4.340 -0.000 0.000 0.254 40 Q C 1.702 177.746 176.000 0.074 0.000 0.777 40 Q CA 0.231 56.071 55.803 0.062 0.000 0.972 40 Q CB 0.666 29.442 28.738 0.064 0.000 1.236 40 Q HN 0.500 nan 8.270 nan 0.000 0.508 41 S N 1.548 117.288 115.700 0.067 0.000 2.353 41 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 41 S C 1.728 176.368 174.600 0.066 0.000 1.035 41 S CA 1.194 59.444 58.200 0.084 0.000 1.025 41 S CB -0.344 62.900 63.200 0.073 0.000 0.902 41 S HN 0.193 nan 8.310 nan 0.000 0.440 42 E N 1.804 122.033 120.200 0.048 0.000 2.070 42 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 42 E C 2.231 178.849 176.600 0.031 0.000 1.004 42 E CA 1.270 57.692 56.400 0.036 0.000 0.805 42 E CB -0.276 29.442 29.700 0.029 0.000 0.744 42 E HN 0.528 nan 8.360 nan 0.000 0.451 43 R N -0.274 120.248 120.500 0.036 0.000 2.092 43 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 43 R C 2.597 178.909 176.300 0.020 0.000 1.119 43 R CA 1.081 57.198 56.100 0.029 0.000 0.970 43 R CB -0.126 30.197 30.300 0.037 0.000 0.864 43 R HN 0.107 nan 8.270 nan 0.000 0.440 44 R N 0.113 120.637 120.500 0.040 0.000 2.073 44 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 44 R C 2.407 178.689 176.300 -0.031 0.000 1.134 44 R CA 1.146 57.259 56.100 0.021 0.000 0.952 44 R CB -0.328 30.036 30.300 0.107 0.000 0.850 44 R HN 0.147 nan 8.270 nan 0.000 0.433 45 R N 0.969 121.469 120.500 -0.000 0.000 2.073 45 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 45 R C 2.269 178.549 176.300 -0.033 0.000 1.134 45 R CA 1.636 57.727 56.100 -0.015 0.000 0.952 45 R CB -0.120 30.189 30.300 0.015 0.000 0.850 45 R HN -0.041 nan 8.270 nan 0.000 0.433 46 R N 0.759 121.247 120.500 -0.019 0.000 2.091 46 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 46 R C 2.220 178.495 176.300 -0.042 0.000 1.136 46 R CA 1.499 57.586 56.100 -0.022 0.000 0.959 46 R CB -0.603 29.692 30.300 -0.008 0.000 0.856 46 R HN 0.317 nan 8.270 nan 0.000 0.437 47 L N -0.470 120.721 121.223 -0.054 0.000 2.109 47 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 47 L C 2.164 178.961 176.870 -0.121 0.000 1.086 47 L CA 0.801 55.596 54.840 -0.075 0.000 0.760 47 L CB -0.256 41.761 42.059 -0.071 0.000 0.910 47 L HN 0.201 nan 8.230 nan 0.000 0.437 48 L N -0.618 120.518 121.223 -0.145 0.000 2.093 48 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 48 L C 2.512 179.298 176.870 -0.140 0.000 1.085 48 L CA 0.883 55.611 54.840 -0.187 0.000 0.755 48 L CB -0.347 41.580 42.059 -0.221 0.000 0.904 48 L HN 0.207 nan 8.230 nan 0.000 0.435 49 E N 0.647 120.792 120.200 -0.092 0.000 2.049 49 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 49 E C 2.242 178.800 176.600 -0.071 0.000 1.007 49 E CA 1.532 57.894 56.400 -0.064 0.000 0.809 49 E CB -0.274 29.401 29.700 -0.041 0.000 0.749 49 E HN 0.294 nan 8.360 nan 0.000 0.450 50 L N 0.193 121.373 121.223 -0.072 0.000 2.042 50 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 50 L C 2.625 179.445 176.870 -0.083 0.000 1.076 50 L CA 1.628 56.430 54.840 -0.062 0.000 0.749 50 L CB -0.446 41.582 42.059 -0.051 0.000 0.893 50 L HN 0.345 nan 8.230 nan 0.000 0.432 51 Q N -0.326 119.383 119.800 -0.151 0.000 2.152 51 Q HA -0.312 4.028 4.340 -0.000 0.000 0.206 51 Q C 2.171 178.052 176.000 -0.199 0.000 0.985 51 Q CA 1.817 57.462 55.803 -0.264 0.000 0.863 51 Q CB -0.083 28.320 28.738 -0.559 0.000 0.904 51 Q HN 0.352 nan 8.270 nan 0.000 0.422 52 K N 0.532 120.847 120.400 -0.141 0.000 2.113 52 K HA -0.113 4.206 4.320 -0.000 0.000 0.208 52 K C 0.459 177.055 176.600 -0.007 0.000 1.047 52 K CA 1.404 57.657 56.287 -0.056 0.000 0.928 52 K CB 0.087 32.560 32.500 -0.044 0.000 0.716 52 K HN 0.123 nan 8.250 nan 0.000 0.446 53 S N 1.840 117.532 115.700 -0.014 0.000 2.891 53 S HA 0.175 4.644 4.470 -0.000 0.000 0.186 53 S C -0.804 173.806 174.600 0.016 0.000 1.401 53 S CA -0.969 57.233 58.200 0.004 0.000 1.035 53 S CB 0.249 63.445 63.200 -0.005 0.000 1.293 53 S HN 0.152 nan 8.310 nan 0.000 0.493 54 K N 0.196 120.624 120.400 0.047 0.000 2.361 54 K HA 0.278 4.598 4.320 -0.000 0.000 0.283 54 K C 0.455 177.081 176.600 0.043 0.000 1.078 54 K CA -0.171 56.164 56.287 0.079 0.000 1.041 54 K CB -0.295 32.293 32.500 0.146 0.000 0.932 54 K HN 0.519 nan 8.250 nan 0.000 0.462 55 R N 3.343 123.855 120.500 0.020 0.000 2.903 55 R HA 0.275 4.615 4.340 -0.000 0.000 0.363 55 R C -0.735 175.531 176.300 -0.056 0.000 1.161 55 R CA -0.453 55.638 56.100 -0.016 0.000 1.109 55 R CB -0.381 29.908 30.300 -0.019 0.000 1.399 55 R HN 0.608 nan 8.270 nan 0.000 0.587 56 L N -1.274 119.898 121.223 -0.085 0.000 2.596 56 L HA 0.443 4.783 4.340 -0.000 0.000 0.265 56 L C -0.829 175.849 176.870 -0.320 0.000 0.962 56 L CA -1.915 52.787 54.840 -0.231 0.000 0.891 56 L CB 1.306 43.159 42.059 -0.343 0.000 1.248 56 L HN 0.245 nan 8.230 nan 0.000 0.410 57 D N 1.353 121.613 120.400 -0.235 0.000 2.434 57 D HA 0.076 4.716 4.640 -0.000 0.000 0.252 57 D C 0.046 176.189 176.300 -0.263 0.000 1.185 57 D CA 0.781 54.684 54.000 -0.162 0.000 0.886 57 D CB 0.563 41.303 40.800 -0.101 0.000 1.148 57 D HN 0.553 nan 8.370 nan 0.000 0.483 58 Y N 2.170 122.418 120.300 -0.088 0.000 2.558 58 Y HA 0.034 4.584 4.550 -0.000 0.000 0.273 58 Y C 2.241 178.095 175.900 -0.077 0.000 1.100 58 Y CA -0.199 57.806 58.100 -0.159 0.000 1.276 58 Y CB 0.330 38.670 38.460 -0.200 0.000 1.196 58 Y HN 0.332 nan 8.280 nan 0.000 0.527 59 V N 0.836 120.818 119.914 0.112 0.000 2.313 59 V HA -0.406 3.714 4.120 -0.000 0.000 0.253 59 V C 1.896 178.023 176.094 0.056 0.000 1.070 59 V CA 2.314 64.656 62.300 0.070 0.000 1.057 59 V CB -0.552 31.284 31.823 0.021 0.000 0.653 59 V HN 0.534 nan 8.190 nan 0.000 0.450 60 N N -1.116 117.592 118.700 0.012 0.000 2.300 60 N HA -0.145 4.595 4.740 -0.000 0.000 0.179 60 N C 1.884 177.361 175.510 -0.054 0.000 1.016 60 N CA 1.265 54.298 53.050 -0.028 0.000 0.876 60 N CB -0.080 38.375 38.487 -0.054 0.000 0.979 60 N HN 0.689 nan 8.380 nan 0.000 0.432 61 H N 1.034 120.028 119.070 -0.128 0.000 2.353 61 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 61 H C 2.037 177.290 175.328 -0.125 0.000 1.090 61 H CA 1.982 57.931 56.048 -0.164 0.000 1.327 61 H CB 0.009 29.629 29.762 -0.237 0.000 1.383 61 H HN 0.208 nan 8.280 nan 0.000 0.508 62 A N 1.087 123.978 122.820 0.118 0.000 1.883 62 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 62 A C 2.381 179.886 177.584 -0.133 0.000 1.186 62 A CA 2.145 54.275 52.037 0.154 0.000 0.624 62 A CB -0.628 18.565 19.000 0.321 0.000 0.822 62 A HN 0.710 nan 8.150 nan 0.000 0.444 63 R N -1.110 119.272 120.500 -0.197 0.000 2.073 63 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 63 R C 2.124 178.176 176.300 -0.413 0.000 1.120 63 R CA 1.237 57.024 56.100 -0.522 0.000 0.967 63 R CB -0.436 29.723 30.300 -0.236 0.000 0.862 63 R HN 0.304 nan 8.270 nan 0.000 0.436 64 R N 1.043 121.363 120.500 -0.301 0.000 2.133 64 R HA -0.078 4.262 4.340 -0.000 0.000 0.245 64 R C 2.201 178.303 176.300 -0.331 0.000 1.137 64 R CA 2.128 58.046 56.100 -0.303 0.000 0.947 64 R CB -0.707 29.374 30.300 -0.364 0.000 0.865 64 R HN 0.262 nan 8.270 nan 0.000 0.437 65 L N -0.243 120.734 121.223 -0.410 0.000 2.549 65 L HA -0.039 4.301 4.340 -0.000 0.000 0.230 65 L C 0.914 177.622 176.870 -0.269 0.000 1.162 65 L CA 0.303 54.887 54.840 -0.427 0.000 0.834 65 L CB -0.369 41.440 42.059 -0.416 0.000 0.947 65 L HN 0.240 nan 8.230 nan 0.000 0.452 95 P HA 0.675 nan 4.420 nan 0.000 0.279 95 P C 0.182 177.489 177.300 0.012 0.000 1.252 95 P CA -0.227 62.883 63.100 0.017 0.000 0.811 95 P CB 0.822 32.545 31.700 0.039 0.000 1.035 96 K N 1.117 121.452 120.400 -0.108 0.000 2.011 96 K HA -0.044 4.275 4.320 -0.000 0.000 0.216 96 K C 1.573 178.081 176.600 -0.153 0.000 1.026 96 K CA 2.056 58.231 56.287 -0.187 0.000 0.987 96 K CB -1.811 30.494 32.500 -0.326 0.000 0.907 96 K HN 0.908 nan 8.250 nan 0.000 0.448 97 H N -2.417 116.654 119.070 0.001 0.000 3.186 97 H HA 0.265 4.821 4.556 -0.000 0.000 0.134 97 H C 1.451 176.772 175.328 -0.011 0.000 1.509 97 H CA 1.045 57.120 56.048 0.045 0.000 1.587 97 H CB -0.828 29.012 29.762 0.129 0.000 1.197 97 H HN 0.379 nan 8.280 nan 0.000 0.750 98 Y N -0.097 120.315 120.300 0.186 0.000 2.466 98 Y HA 0.472 5.022 4.550 -0.000 0.000 0.272 98 Y C 0.966 176.916 175.900 0.082 0.000 1.169 98 Y CA -0.092 57.971 58.100 -0.061 0.000 1.285 98 Y CB 0.195 38.404 38.460 -0.419 0.000 1.078 98 Y HN 0.563 nan 8.280 nan 0.000 0.523 99 A N 0.498 123.557 122.820 0.399 0.000 2.302 99 A HA 0.302 4.622 4.320 -0.000 0.000 0.285 99 A C 0.150 177.835 177.584 0.169 0.000 1.105 99 A CA -0.635 51.567 52.037 0.274 0.000 0.816 99 A CB -0.257 18.944 19.000 0.336 0.000 1.067 99 A HN 0.658 nan 8.150 nan 0.000 0.489 100 N N 0.973 119.755 118.700 0.138 0.000 2.726 100 N HA -0.182 4.558 4.740 -0.000 0.000 0.287 100 N C 0.098 175.678 175.510 0.117 0.000 1.052 100 N CA 1.039 54.152 53.050 0.105 0.000 0.805 100 N CB -0.600 37.928 38.487 0.068 0.000 0.944 100 N HN 0.643 nan 8.380 nan 0.000 0.574 101 Q N -0.308 119.582 119.800 0.149 0.000 2.316 101 Q HA 0.275 4.615 4.340 -0.000 0.000 0.235 101 Q C 0.468 176.642 176.000 0.289 0.000 0.863 101 Q CA 0.268 56.190 55.803 0.198 0.000 0.939 101 Q CB 0.708 29.546 28.738 0.166 0.000 1.108 101 Q HN 0.649 nan 8.270 nan 0.000 0.522 102 L N 1.245 122.613 121.223 0.241 0.000 2.371 102 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 102 L C 0.458 177.405 176.870 0.128 0.000 1.124 102 L CA -0.350 54.659 54.840 0.283 0.000 0.816 102 L CB 0.573 42.756 42.059 0.206 0.000 1.129 102 L HN 0.041 nan 8.230 nan 0.000 0.448 103 M N 4.788 124.376 119.600 -0.020 0.000 2.156 103 M HA 0.352 4.832 4.480 -0.000 0.000 0.345 103 M C -1.217 175.009 176.300 -0.123 0.000 1.398 103 M CA -0.187 54.963 55.300 -0.250 0.000 1.148 103 M CB 0.174 32.335 32.600 -0.731 0.000 1.663 103 M HN 0.451 nan 8.290 nan 0.000 0.464 104 L N 4.778 125.938 121.223 -0.104 0.000 2.317 104 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 104 L C 0.368 177.154 176.870 -0.140 0.000 1.024 104 L CA -0.843 53.923 54.840 -0.124 0.000 0.810 104 L CB 1.672 43.662 42.059 -0.115 0.000 1.240 104 L HN 0.726 nan 8.230 nan 0.000 0.427 105 S N 0.813 116.407 115.700 -0.176 0.000 2.592 105 S HA 0.326 4.796 4.470 -0.000 0.000 0.271 105 S C -0.108 174.419 174.600 -0.122 0.000 1.326 105 S CA -0.858 57.268 58.200 -0.124 0.000 1.024 105 S CB 1.068 64.218 63.200 -0.083 0.000 0.921 105 S HN 0.622 nan 8.310 nan 0.000 0.527 106 E N 0.287 120.464 120.200 -0.039 0.000 2.369 106 E HA 0.129 4.479 4.350 -0.000 0.000 0.255 106 E C -0.654 175.945 176.600 -0.002 0.000 1.172 106 E CA -0.447 55.946 56.400 -0.012 0.000 0.932 106 E CB 0.439 30.178 29.700 0.064 0.000 1.040 106 E HN 0.689 nan 8.360 nan 0.000 0.454 107 W N 1.217 122.516 121.300 -0.002 0.000 2.193 107 W HA 0.029 4.689 4.660 -0.000 0.000 0.338 107 W C 0.165 176.590 176.519 -0.157 0.000 1.310 107 W CA -0.370 56.908 57.345 -0.112 0.000 1.243 107 W CB 0.217 29.468 29.460 -0.348 0.000 1.165 107 W HN 0.304 nan 8.180 nan 0.000 0.566 108 L N 6.148 127.425 121.223 0.091 0.000 2.485 108 L HA 0.106 4.446 4.340 -0.000 0.000 0.279 108 L C 0.084 176.929 176.870 -0.041 0.000 1.124 108 L CA 0.914 55.728 54.840 -0.043 0.000 0.888 108 L CB -0.303 41.644 42.059 -0.187 0.000 1.217 108 L HN 0.536 nan 8.230 nan 0.000 0.464 109 I N 1.492 122.064 120.570 0.004 0.000 3.518 109 I HA 0.181 4.351 4.170 -0.000 0.000 0.260 109 I C 0.037 176.160 176.117 0.009 0.000 1.148 109 I CA -0.163 61.188 61.300 0.085 0.000 1.440 109 I CB 0.120 38.211 38.000 0.151 0.000 1.485 109 I HN 0.457 nan 8.210 nan 0.000 0.456 110 D N 2.771 123.162 120.400 -0.014 0.000 2.441 110 D HA 0.201 4.841 4.640 -0.000 0.000 0.221 110 D C -0.323 175.914 176.300 -0.106 0.000 1.156 110 D CA -0.099 53.880 54.000 -0.036 0.000 0.896 110 D CB 0.590 41.388 40.800 -0.003 0.000 1.028 110 D HN -0.176 nan 8.370 nan 0.000 0.509 111 V N 5.646 125.475 119.914 -0.142 0.000 2.529 111 V HA 0.191 4.311 4.120 -0.000 0.000 0.292 111 V C -1.651 174.312 176.094 -0.219 0.000 1.028 111 V CA -1.198 60.958 62.300 -0.241 0.000 1.074 111 V CB 0.425 32.120 31.823 -0.214 0.000 0.958 111 V HN 0.548 nan 8.190 nan 0.000 0.481 112 P HA 0.116 nan 4.420 nan 0.000 0.267 112 P C 0.887 178.122 177.300 -0.109 0.000 1.205 112 P CA -0.032 62.952 63.100 -0.193 0.000 0.765 112 P CB 0.681 32.164 31.700 -0.362 0.000 0.828 113 S N 1.062 116.751 115.700 -0.018 0.000 2.423 113 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 113 S C 0.922 175.539 174.600 0.028 0.000 1.014 113 S CA 1.093 59.292 58.200 -0.001 0.000 0.965 113 S CB -0.662 62.549 63.200 0.018 0.000 0.785 113 S HN 0.573 nan 8.310 nan 0.000 0.495 114 D N 0.800 121.246 120.400 0.077 0.000 2.722 114 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 114 D C 1.104 177.503 176.300 0.164 0.000 1.249 114 D CA -0.499 53.572 54.000 0.120 0.000 0.830 114 D CB -0.032 40.863 40.800 0.160 0.000 1.025 114 D HN 0.334 nan 8.370 nan 0.000 0.486 115 L N 1.022 122.266 121.223 0.035 0.000 2.012 115 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 115 L C 2.166 179.140 176.870 0.173 0.000 1.073 115 L CA 2.390 57.207 54.840 -0.038 0.000 0.748 115 L CB -0.654 41.282 42.059 -0.204 0.000 0.891 115 L HN 0.253 nan 8.230 nan 0.000 0.431 116 G N -1.946 106.928 108.800 0.123 0.000 2.484 116 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 116 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 116 G C 1.331 176.319 174.900 0.147 0.000 1.130 116 G CA 0.707 45.890 45.100 0.138 0.000 0.784 116 G HN 0.571 nan 8.290 nan 0.000 0.543 117 Q N -0.898 118.988 119.800 0.142 0.000 2.391 117 Q HA 0.230 4.570 4.340 -0.000 0.000 0.211 117 Q C 1.711 177.776 176.000 0.108 0.000 0.908 117 Q CA 0.752 56.623 55.803 0.113 0.000 0.920 117 Q CB 0.478 29.270 28.738 0.090 0.000 1.056 117 Q HN 0.380 nan 8.270 nan 0.000 0.523 118 E N -1.180 119.125 120.200 0.174 0.000 2.572 118 E HA 0.133 4.483 4.350 -0.000 0.000 0.220 118 E C -1.164 175.333 176.600 -0.172 0.000 0.945 118 E CA -0.014 56.382 56.400 -0.007 0.000 1.070 118 E CB 0.591 30.293 29.700 0.003 0.000 1.090 118 E HN 0.130 nan 8.360 nan 0.000 0.506 119 W N 0.812 122.087 121.300 -0.042 0.000 2.820 119 W HA 0.567 5.227 4.660 -0.000 0.000 0.350 119 W C -0.205 176.408 176.519 0.157 0.000 1.116 119 W CA -0.894 56.494 57.345 0.071 0.000 1.146 119 W CB 0.974 30.538 29.460 0.173 0.000 1.433 119 W HN -0.187 nan 8.180 nan 0.000 0.561 120 I N 0.157 121.002 120.570 0.458 0.000 2.865 120 I HA 0.761 4.931 4.170 -0.000 0.000 0.302 120 I C -1.654 174.687 176.117 0.374 0.000 1.140 120 I CA -1.316 60.209 61.300 0.375 0.000 1.021 120 I CB 1.511 39.694 38.000 0.305 0.000 1.233 120 I HN 0.226 nan 8.210 nan 0.000 0.427 121 V N 5.003 125.045 119.914 0.213 0.000 2.459 121 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 121 V C -0.564 175.619 176.094 0.148 0.000 1.029 121 V CA -0.334 61.941 62.300 -0.043 0.000 0.874 121 V CB 1.846 33.423 31.823 -0.410 0.000 0.985 121 V HN 0.573 nan 8.190 nan 0.000 0.438 122 V N 7.301 127.298 119.914 0.140 0.000 2.370 122 V HA 0.364 4.484 4.120 -0.000 0.000 0.283 122 V C 0.106 176.274 176.094 0.123 0.000 1.023 122 V CA -0.637 61.755 62.300 0.154 0.000 0.857 122 V CB 1.644 33.556 31.823 0.148 0.000 0.985 122 V HN 0.676 nan 8.190 nan 0.000 0.443 123 V N 4.792 124.810 119.914 0.172 0.000 2.446 123 V HA 0.080 4.200 4.120 -0.000 0.000 0.276 123 V C 0.401 176.499 176.094 0.007 0.000 1.030 123 V CA -0.043 62.241 62.300 -0.027 0.000 1.033 123 V CB 0.489 32.106 31.823 -0.344 0.000 0.993 123 V HN 1.004 nan 8.190 nan 0.000 0.477 124 C N 8.817 128.126 119.300 0.015 0.000 2.401 124 C HA 0.485 4.945 4.460 -0.000 0.000 0.365 124 C C -1.841 173.040 174.990 -0.182 0.000 1.250 124 C CA -1.126 57.874 59.018 -0.030 0.000 2.131 124 C CB 0.976 28.838 27.740 0.204 0.000 2.445 124 C HN 0.655 nan 8.230 nan 0.000 0.550 125 P HA 0.190 nan 4.420 nan 0.000 0.282 125 P C -0.571 176.599 177.300 -0.216 0.000 1.249 125 P CA -0.049 62.608 63.100 -0.739 0.000 0.806 125 P CB 0.671 31.494 31.700 -1.461 0.000 0.984 126 V N 2.427 122.308 119.914 -0.056 0.000 2.599 126 V HA 0.431 4.551 4.120 -0.000 0.000 0.300 126 V C 1.212 177.286 176.094 -0.034 0.000 1.034 126 V CA 1.951 64.258 62.300 0.012 0.000 1.115 126 V CB -0.226 31.632 31.823 0.059 0.000 0.934 126 V HN 1.084 nan 8.190 nan 0.000 0.485 127 G N 5.389 114.177 108.800 -0.020 0.000 2.323 127 G HA2 0.348 4.308 3.960 -0.000 0.000 0.291 127 G HA3 0.348 4.308 3.960 -0.000 0.000 0.291 127 G C -1.589 173.313 174.900 0.002 0.000 1.278 127 G CA -0.906 44.173 45.100 -0.034 0.000 0.860 127 G HN 0.519 nan 8.290 nan 0.000 0.504 128 K N 0.707 121.128 120.400 0.035 0.000 2.376 128 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 128 K C -0.012 176.634 176.600 0.076 0.000 0.939 128 K CA -0.914 55.407 56.287 0.057 0.000 0.809 128 K CB 2.060 34.614 32.500 0.089 0.000 1.121 128 K HN 0.301 nan 8.250 nan 0.000 0.425 129 R N 1.292 121.822 120.500 0.050 0.000 2.679 129 R HA 0.289 4.629 4.340 -0.000 0.000 0.268 129 R C -0.471 175.912 176.300 0.139 0.000 1.044 129 R CA 0.101 56.248 56.100 0.078 0.000 1.105 129 R CB 0.912 31.234 30.300 0.036 0.000 0.989 129 R HN 0.792 nan 8.270 nan 0.000 0.447 130 A N 3.098 126.031 122.820 0.188 0.000 2.465 130 A HA 0.301 4.621 4.320 -0.000 0.000 0.292 130 A C -1.214 176.516 177.584 0.243 0.000 1.041 130 A CA -0.770 51.407 52.037 0.234 0.000 0.718 130 A CB 1.298 20.487 19.000 0.315 0.000 1.266 130 A HN 0.525 nan 8.150 nan 0.000 0.403 131 L N 3.837 125.221 121.223 0.269 0.000 2.360 131 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 131 L C -0.737 176.319 176.870 0.310 0.000 1.121 131 L CA 0.131 55.132 54.840 0.269 0.000 0.845 131 L CB 0.140 42.353 42.059 0.258 0.000 1.143 131 L HN 0.529 nan 8.230 nan 0.000 0.452 132 I N 6.817 127.514 120.570 0.212 0.000 2.389 132 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 132 I C -0.734 175.461 176.117 0.130 0.000 0.999 132 I CA -0.476 60.908 61.300 0.140 0.000 1.129 132 I CB 1.704 39.765 38.000 0.101 0.000 1.288 132 I HN 0.289 nan 8.210 nan 0.000 0.444 133 V N 6.027 126.027 119.914 0.143 0.000 2.349 133 V HA 0.483 4.603 4.120 -0.000 0.000 0.284 133 V C 0.491 176.586 176.094 0.001 0.000 1.014 133 V CA -0.782 61.577 62.300 0.098 0.000 0.826 133 V CB 1.452 33.372 31.823 0.162 0.000 1.009 133 V HN 0.816 nan 8.190 nan 0.000 0.431 134 A N 3.561 126.352 122.820 -0.048 0.000 2.310 134 A HA 0.743 5.063 4.320 -0.000 0.000 0.300 134 A C 0.198 177.757 177.584 -0.043 0.000 1.269 134 A CA -0.082 51.893 52.037 -0.105 0.000 0.909 134 A CB 0.629 19.518 19.000 -0.186 0.000 1.144 134 A HN 0.709 nan 8.150 nan 0.000 0.540 135 S N 1.852 117.528 115.700 -0.040 0.000 2.668 135 S HA 0.511 4.981 4.470 -0.000 0.000 0.277 135 S C -0.531 174.056 174.600 -0.022 0.000 1.170 135 S CA -0.778 57.421 58.200 -0.002 0.000 0.994 135 S CB 0.463 63.657 63.200 -0.009 0.000 1.051 135 S HN 0.825 nan 8.310 nan 0.000 0.484 136 R N 2.692 123.188 120.500 -0.006 0.000 2.607 136 R HA -0.188 4.152 4.340 -0.000 0.000 0.261 136 R C 1.134 177.416 176.300 -0.029 0.000 0.918 136 R CA 0.987 57.078 56.100 -0.015 0.000 0.760 136 R CB -1.909 28.385 30.300 -0.011 0.000 1.899 136 R HN 1.404 nan 8.270 nan 0.000 0.528 137 G N -0.562 108.217 108.800 -0.036 0.000 2.155 137 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 137 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 137 G C 0.016 174.893 174.900 -0.038 0.000 0.983 137 G CA 0.617 45.697 45.100 -0.033 0.000 0.676 137 G HN 1.519 nan 8.290 nan 0.000 0.528 138 S N -1.946 113.717 115.700 -0.062 0.000 2.567 138 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 138 S C -0.885 173.614 174.600 -0.168 0.000 1.152 138 S CA 0.355 58.499 58.200 -0.094 0.000 0.835 138 S CB 2.157 65.306 63.200 -0.085 0.000 1.115 138 S HN 0.879 nan 8.310 nan 0.000 0.459 139 T N 2.462 116.828 114.554 -0.314 0.000 2.930 139 T HA 0.646 4.996 4.350 -0.000 0.000 0.313 139 T C -0.648 173.474 174.700 -0.963 0.000 1.019 139 T CA -0.604 61.181 62.100 -0.525 0.000 1.004 139 T CB 0.955 69.530 68.868 -0.489 0.000 0.987 139 T HN 0.936 nan 8.240 nan 0.000 0.456 140 S N 1.777 117.148 115.700 -0.549 0.000 2.454 140 S HA 0.845 5.314 4.470 -0.000 0.000 0.306 140 S C -0.039 174.265 174.600 -0.492 0.000 1.100 140 S CA -1.023 56.840 58.200 -0.562 0.000 1.087 140 S CB 1.699 64.706 63.200 -0.323 0.000 1.019 140 S HN 0.845 nan 8.310 nan 0.000 0.480 141 A N 2.628 125.103 122.820 -0.575 0.000 2.306 141 A HA 0.771 5.091 4.320 -0.000 0.000 0.314 141 A C -1.181 176.009 177.584 -0.657 0.000 1.164 141 A CA -0.724 51.114 52.037 -0.331 0.000 0.822 141 A CB 0.258 19.244 19.000 -0.023 0.000 1.130 141 A HN 0.836 nan 8.150 nan 0.000 0.496 142 Y N -0.054 120.277 120.300 0.051 0.000 2.512 142 Y HA 0.520 5.070 4.550 -0.000 0.000 0.348 142 Y C 1.035 177.004 175.900 0.115 0.000 0.990 142 Y CA -0.514 57.627 58.100 0.068 0.000 1.033 142 Y CB 2.118 40.661 38.460 0.138 0.000 1.259 142 Y HN 0.795 nan 8.280 nan 0.000 0.461 143 T N -2.113 112.603 114.554 0.270 0.000 2.816 143 T HA 0.244 4.594 4.350 -0.000 0.000 0.282 143 T C 0.861 175.692 174.700 0.219 0.000 0.993 143 T CA -0.909 61.325 62.100 0.224 0.000 0.994 143 T CB 0.973 69.975 68.868 0.223 0.000 1.025 143 T HN 0.689 nan 8.240 nan 0.000 0.529 144 K N 0.368 120.862 120.400 0.156 0.000 2.286 144 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 144 K C 2.272 178.959 176.600 0.144 0.000 1.045 144 K CA 1.273 57.639 56.287 0.133 0.000 0.935 144 K CB -0.289 32.256 32.500 0.075 0.000 0.737 144 K HN 0.465 nan 8.250 nan 0.000 0.460 145 S N -0.743 115.050 115.700 0.155 0.000 2.527 145 S HA 0.054 4.523 4.470 -0.000 0.000 0.222 145 S C 1.326 176.042 174.600 0.194 0.000 0.985 145 S CA 0.747 59.039 58.200 0.155 0.000 0.921 145 S CB 0.493 63.769 63.200 0.126 0.000 0.772 145 S HN 0.633 nan 8.310 nan 0.000 0.529 146 G N 0.748 109.692 108.800 0.241 0.000 2.176 146 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.232 146 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.232 146 G C 0.027 175.075 174.900 0.247 0.000 0.986 146 G CA 0.021 45.271 45.100 0.250 0.000 0.643 146 G HN 0.596 nan 8.290 nan 0.000 0.522 147 Y N 2.117 122.487 120.300 0.116 0.000 2.587 147 Y HA 0.455 5.005 4.550 -0.000 0.000 0.344 147 Y C 1.210 177.144 175.900 0.056 0.000 1.061 147 Y CA -0.490 57.645 58.100 0.058 0.000 1.370 147 Y CB 0.041 38.514 38.460 0.023 0.000 1.163 147 Y HN 0.523 nan 8.280 nan 0.000 0.527 148 C N 6.960 125.943 119.300 -0.527 0.000 2.634 148 C HA 0.106 4.566 4.460 -0.000 0.000 0.418 148 C C 1.266 175.651 174.990 -1.007 0.000 1.373 148 C CA 0.022 58.585 59.018 -0.758 0.000 1.756 148 C CB -0.897 26.465 27.740 -0.631 0.000 2.589 148 C HN 0.969 nan 8.230 nan 0.000 0.602 149 V N 5.671 125.225 119.914 -0.599 0.000 3.379 149 V HA 0.281 4.401 4.120 -0.000 0.000 0.249 149 V C 0.693 176.668 176.094 -0.198 0.000 1.184 149 V CA 0.903 63.028 62.300 -0.292 0.000 1.106 149 V CB -0.165 31.617 31.823 -0.067 0.000 0.826 149 V HN 0.919 nan 8.190 nan 0.000 0.465 150 N N -0.095 118.465 118.700 -0.233 0.000 2.710 150 N HA 0.434 5.173 4.740 -0.000 0.000 0.257 150 N C -1.380 174.028 175.510 -0.169 0.000 1.327 150 N CA -0.516 52.506 53.050 -0.047 0.000 0.861 150 N CB 2.369 40.995 38.487 0.232 0.000 1.532 150 N HN 0.010 nan 8.380 nan 0.000 0.499 151 R N 1.626 122.094 120.500 -0.053 0.000 2.500 151 R HA 0.490 4.830 4.340 -0.000 0.000 0.299 151 R C -0.939 175.361 176.300 -0.000 0.000 1.038 151 R CA -0.375 55.614 56.100 -0.186 0.000 0.903 151 R CB 0.688 30.902 30.300 -0.143 0.000 1.177 151 R HN 0.517 nan 8.270 nan 0.000 0.455 152 F N -1.350 118.614 119.950 0.023 0.000 3.168 152 F HA 0.677 5.204 4.527 -0.000 0.000 0.330 152 F C -0.555 175.287 175.800 0.070 0.000 1.220 152 F CA -1.260 56.793 58.000 0.089 0.000 0.960 152 F CB 1.138 40.284 39.000 0.242 0.000 1.501 152 F HN 0.165 nan 8.300 nan 0.000 0.521 153 S N 0.296 116.299 115.700 0.506 0.000 2.501 153 S HA 0.758 5.228 4.470 -0.000 0.000 0.301 153 S C -1.009 173.800 174.600 0.347 0.000 1.096 153 S CA 0.046 58.408 58.200 0.270 0.000 1.063 153 S CB 0.850 64.148 63.200 0.164 0.000 1.042 153 S HN 1.218 nan 8.310 nan 0.000 0.494 154 S N 4.143 119.925 115.700 0.135 0.000 2.533 154 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 154 S C -0.826 173.734 174.600 -0.067 0.000 1.143 154 S CA -0.894 57.340 58.200 0.056 0.000 0.891 154 S CB 0.534 63.700 63.200 -0.057 0.000 1.105 154 S HN 0.629 nan 8.310 nan 0.000 0.468 155 L N 2.765 123.949 121.223 -0.066 0.000 2.436 155 L HA 0.321 4.661 4.340 -0.000 0.000 0.244 155 L C -0.760 176.006 176.870 -0.174 0.000 1.396 155 L CA 0.252 55.042 54.840 -0.083 0.000 1.217 155 L CB -1.037 41.010 42.059 -0.020 0.000 1.420 155 L HN 0.479 nan 8.230 nan 0.000 0.434 156 L N 1.113 122.184 121.223 -0.254 0.000 2.408 156 L HA 0.383 4.723 4.340 -0.000 0.000 0.268 156 L C -1.452 175.201 176.870 -0.362 0.000 0.986 156 L CA -1.829 52.786 54.840 -0.375 0.000 0.820 156 L CB 2.184 43.960 42.059 -0.471 0.000 1.303 156 L HN -0.038 nan 8.230 nan 0.000 0.411 157 P HA -0.232 nan 4.420 nan 0.000 0.223 157 P C 1.028 178.182 177.300 -0.244 0.000 1.153 157 P CA 1.598 64.475 63.100 -0.371 0.000 0.853 157 P CB 0.266 31.620 31.700 -0.576 0.000 0.777 158 G N -2.650 106.011 108.800 -0.232 0.000 3.324 158 G HA2 0.239 4.199 3.960 -0.000 0.000 0.251 158 G HA3 0.239 4.199 3.960 -0.000 0.000 0.251 158 G C 1.048 175.884 174.900 -0.106 0.000 1.072 158 G CA 0.366 45.391 45.100 -0.126 0.000 0.787 158 G HN 0.369 nan 8.290 nan 0.000 0.537 159 G N 0.276 108.994 108.800 -0.136 0.000 3.523 159 G HA2 0.298 4.258 3.960 -0.000 0.000 0.270 159 G HA3 0.298 4.258 3.960 -0.000 0.000 0.270 159 G C -0.122 174.738 174.900 -0.068 0.000 1.134 159 G CA -0.361 44.669 45.100 -0.117 0.000 0.825 159 G HN 0.151 nan 8.290 nan 0.000 0.534 160 N N -0.519 118.148 118.700 -0.056 0.000 2.277 160 N HA 0.289 5.029 4.740 -0.000 0.000 0.286 160 N C 0.733 176.227 175.510 -0.026 0.000 1.140 160 N CA -0.702 52.330 53.050 -0.030 0.000 0.799 160 N CB 1.934 40.403 38.487 -0.030 0.000 1.596 160 N HN -0.054 nan 8.380 nan 0.000 0.473 161 R N 0.697 121.188 120.500 -0.014 0.000 2.096 161 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 161 R C 1.881 178.172 176.300 -0.014 0.000 1.127 161 R CA 1.630 57.723 56.100 -0.013 0.000 0.968 161 R CB -0.023 30.273 30.300 -0.007 0.000 0.861 161 R HN 0.580 nan 8.270 nan 0.000 0.440 162 R N 0.002 120.495 120.500 -0.013 0.000 2.090 162 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 162 R C 0.781 177.069 176.300 -0.020 0.000 1.110 162 R CA 1.564 57.656 56.100 -0.013 0.000 0.973 162 R CB -0.346 29.948 30.300 -0.009 0.000 0.869 162 R HN 0.110 nan 8.270 nan 0.000 0.440 163 N N 0.883 119.566 118.700 -0.029 0.000 3.131 163 N HA 0.054 4.794 4.740 -0.000 0.000 0.312 163 N C -1.428 174.052 175.510 -0.049 0.000 1.433 163 N CA -0.286 52.738 53.050 -0.043 0.000 1.141 163 N CB 0.691 39.142 38.487 -0.059 0.000 1.431 163 N HN 0.122 nan 8.380 nan 0.000 0.523 164 S N 0.450 116.129 115.700 -0.034 0.000 2.707 164 S HA 0.502 4.972 4.470 -0.000 0.000 0.312 164 S C -0.655 173.933 174.600 -0.020 0.000 1.116 164 S CA -0.291 57.892 58.200 -0.028 0.000 1.078 164 S CB 1.044 64.231 63.200 -0.021 0.000 0.997 164 S HN 0.198 nan 8.310 nan 0.000 0.477 165 T N 2.605 117.148 114.554 -0.018 0.000 2.696 165 T HA 0.634 4.984 4.350 -0.000 0.000 0.291 165 T C -0.385 174.314 174.700 -0.002 0.000 1.095 165 T CA -0.602 61.489 62.100 -0.015 0.000 1.026 165 T CB 1.067 69.920 68.868 -0.025 0.000 1.390 165 T HN 0.797 nan 8.240 nan 0.000 0.513 166 A N 1.059 123.875 122.820 -0.006 0.000 2.618 166 A HA 0.488 4.807 4.320 -0.000 0.000 0.293 166 A C 1.163 178.740 177.584 -0.012 0.000 1.413 166 A CA 0.770 52.808 52.037 0.002 0.000 1.074 166 A CB -1.998 16.998 19.000 -0.007 0.000 1.087 166 A HN 1.840 nan 8.150 nan 0.000 0.553 167 K N 2.186 122.616 120.400 0.050 0.000 3.117 167 K HA -0.155 4.165 4.320 -0.000 0.000 0.269 167 K C -0.026 176.355 176.600 -0.366 0.000 1.098 167 K CA 1.616 57.910 56.287 0.011 0.000 0.785 167 K CB -2.694 29.815 32.500 0.014 0.000 1.242 167 K HN 0.792 nan 8.250 nan 0.000 0.491 168 D N -0.030 120.243 120.400 -0.211 0.000 2.460 168 D HA 0.227 4.867 4.640 -0.000 0.000 0.229 168 D C 0.541 176.682 176.300 -0.266 0.000 1.170 168 D CA 0.102 53.944 54.000 -0.262 0.000 0.827 168 D CB -0.553 40.163 40.800 -0.139 0.000 0.973 168 D HN 0.858 nan 8.370 nan 0.000 0.496 169 Y N 0.141 120.375 120.300 -0.110 0.000 2.397 169 Y HA 0.379 4.929 4.550 -0.000 0.000 0.335 169 Y C 0.966 176.783 175.900 -0.138 0.000 1.213 169 Y CA -0.964 57.064 58.100 -0.120 0.000 1.391 169 Y CB 0.286 38.698 38.460 -0.080 0.000 1.293 169 Y HN -0.203 nan 8.280 nan 0.000 0.557 170 T N 1.959 116.505 114.554 -0.014 0.000 2.907 170 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 170 T C -1.057 173.678 174.700 0.059 0.000 1.043 170 T CA -0.935 61.131 62.100 -0.057 0.000 1.003 170 T CB 1.211 69.845 68.868 -0.391 0.000 1.084 170 T HN 0.725 nan 8.240 nan 0.000 0.483 171 I N 2.988 123.630 120.570 0.121 0.000 2.500 171 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 171 I C -0.543 175.638 176.117 0.106 0.000 1.063 171 I CA -0.816 60.546 61.300 0.103 0.000 1.062 171 I CB 1.708 39.769 38.000 0.101 0.000 1.223 171 I HN 0.501 nan 8.210 nan 0.000 0.435 172 L N 4.298 125.597 121.223 0.126 0.000 2.335 172 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 172 L C -0.678 176.271 176.870 0.132 0.000 1.016 172 L CA -0.746 54.189 54.840 0.158 0.000 0.805 172 L CB 1.716 43.932 42.059 0.261 0.000 1.311 172 L HN 0.504 nan 8.230 nan 0.000 0.456 173 D N 0.471 120.964 120.400 0.156 0.000 2.473 173 D HA 0.390 5.030 4.640 -0.000 0.000 0.253 173 D C -1.504 174.925 176.300 0.215 0.000 1.233 173 D CA -0.133 53.981 54.000 0.190 0.000 0.908 173 D CB 1.351 42.283 40.800 0.220 0.000 1.170 173 D HN 0.417 nan 8.370 nan 0.000 0.558 174 C N 3.484 122.921 119.300 0.229 0.000 2.707 174 C HA 0.628 5.088 4.460 -0.000 0.000 0.313 174 C C 0.252 175.369 174.990 0.211 0.000 1.209 174 C CA -0.866 58.297 59.018 0.241 0.000 1.635 174 C CB 1.206 29.140 27.740 0.322 0.000 2.206 174 C HN 0.553 nan 8.230 nan 0.000 0.485 175 I N 2.013 122.680 120.570 0.162 0.000 2.328 175 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 175 I C -0.772 175.385 176.117 0.067 0.000 1.012 175 I CA -0.294 61.063 61.300 0.095 0.000 1.195 175 I CB 0.474 38.483 38.000 0.015 0.000 1.350 175 I HN 0.652 nan 8.210 nan 0.000 0.464 176 Y N 7.761 127.989 120.300 -0.120 0.000 2.336 176 Y HA 0.236 4.786 4.550 -0.000 0.000 0.335 176 Y C 0.047 175.799 175.900 -0.247 0.000 1.046 176 Y CA -0.210 57.660 58.100 -0.384 0.000 1.198 176 Y CB 0.687 38.723 38.460 -0.707 0.000 1.182 176 Y HN 0.523 nan 8.280 nan 0.000 0.502 177 N N 6.249 124.337 118.700 -1.020 0.000 2.511 177 N HA 0.046 4.786 4.740 -0.000 0.000 0.249 177 N C 0.488 175.434 175.510 -0.940 0.000 0.971 177 N CA -0.155 52.522 53.050 -0.623 0.000 0.938 177 N CB 0.920 39.308 38.487 -0.165 0.000 1.131 177 N HN 0.982 nan 8.380 nan 0.000 0.505 178 E N 2.105 121.943 120.200 -0.604 0.000 2.150 178 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 178 E C 1.563 178.078 176.600 -0.142 0.000 0.985 178 E CA 0.965 57.192 56.400 -0.288 0.000 0.814 178 E CB -0.046 29.682 29.700 0.047 0.000 0.752 178 E HN 0.342 nan 8.360 nan 0.000 0.466 179 V N 1.741 121.589 119.914 -0.111 0.000 2.548 179 V HA -0.131 3.989 4.120 -0.000 0.000 0.249 179 V C 0.783 176.858 176.094 -0.032 0.000 1.055 179 V CA 1.792 64.072 62.300 -0.034 0.000 1.065 179 V CB -0.398 31.427 31.823 0.002 0.000 0.681 179 V HN 0.164 nan 8.190 nan 0.000 0.462 180 N N 0.305 118.964 118.700 -0.068 0.000 2.270 180 N HA 0.131 4.871 4.740 -0.000 0.000 0.198 180 N C 0.553 175.992 175.510 -0.118 0.000 1.117 180 N CA 0.115 53.132 53.050 -0.054 0.000 0.845 180 N CB -0.094 38.397 38.487 0.006 0.000 0.980 180 N HN 0.638 nan 8.380 nan 0.000 0.486 181 Q N 0.210 119.922 119.800 -0.147 0.000 2.372 181 Q HA -0.199 4.141 4.340 -0.000 0.000 0.333 181 Q C -0.530 175.444 176.000 -0.044 0.000 1.285 181 Q CA 0.864 56.649 55.803 -0.029 0.000 0.983 181 Q CB -1.652 27.153 28.738 0.111 0.000 1.229 181 Q HN 0.360 nan 8.270 nan 0.000 0.442 182 T N -1.858 112.437 114.554 -0.432 0.000 2.879 182 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 182 T C -0.594 173.670 174.700 -0.725 0.000 0.993 182 T CA -0.656 61.162 62.100 -0.470 0.000 0.975 182 T CB 0.687 69.225 68.868 -0.549 0.000 0.981 182 T HN 0.190 nan 8.240 nan 0.000 0.439 183 Y N 4.447 124.469 120.300 -0.464 0.000 2.783 183 Y HA 0.175 4.725 4.550 -0.000 0.000 0.359 183 Y C 0.198 175.822 175.900 -0.459 0.000 1.220 183 Y CA -0.098 57.692 58.100 -0.516 0.000 1.649 183 Y CB -0.693 37.066 38.460 -1.168 0.000 1.273 183 Y HN 0.557 nan 8.280 nan 0.000 0.506 184 Y N 1.525 121.772 120.300 -0.089 0.000 2.496 184 Y HA 0.167 4.717 4.550 -0.000 0.000 0.334 184 Y C 0.380 176.301 175.900 0.035 0.000 1.080 184 Y CA -0.545 57.531 58.100 -0.039 0.000 1.355 184 Y CB 0.131 38.497 38.460 -0.156 0.000 1.193 184 Y HN 0.168 nan 8.280 nan 0.000 0.523 185 V N 6.347 126.404 119.914 0.239 0.000 2.488 185 V HA -0.025 4.095 4.120 -0.000 0.000 0.277 185 V C 0.611 176.767 176.094 0.105 0.000 1.046 185 V CA -0.218 62.197 62.300 0.192 0.000 0.986 185 V CB 1.066 33.013 31.823 0.206 0.000 0.989 185 V HN 0.780 nan 8.190 nan 0.000 0.475 186 L N 3.046 124.337 121.223 0.113 0.000 2.445 186 L HA 0.544 4.884 4.340 -0.000 0.000 0.207 186 L C 0.530 177.457 176.870 0.096 0.000 1.053 186 L CA 1.430 56.318 54.840 0.081 0.000 0.841 186 L CB 0.350 42.513 42.059 0.174 0.000 1.074 186 L HN 0.709 nan 8.230 nan 0.000 0.479 187 D N -1.643 118.864 120.400 0.179 0.000 2.626 187 D HA 0.350 4.990 4.640 -0.000 0.000 0.278 187 D C -1.679 174.688 176.300 0.112 0.000 1.211 187 D CA -0.240 53.891 54.000 0.218 0.000 0.903 187 D CB 2.969 43.986 40.800 0.362 0.000 1.408 187 D HN -0.186 nan 8.370 nan 0.000 0.454 188 V N 1.957 121.912 119.914 0.068 0.000 2.531 188 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 188 V C 0.063 176.128 176.094 -0.050 0.000 1.034 188 V CA -0.296 62.054 62.300 0.083 0.000 0.865 188 V CB 1.482 33.423 31.823 0.197 0.000 0.995 188 V HN 0.566 nan 8.190 nan 0.000 0.424 189 M N 5.260 124.741 119.600 -0.197 0.000 2.461 189 M HA 0.449 4.929 4.480 -0.000 0.000 0.255 189 M C 0.274 176.484 176.300 -0.150 0.000 1.137 189 M CA 0.591 55.555 55.300 -0.560 0.000 1.086 189 M CB 0.774 32.703 32.600 -1.118 0.000 1.356 189 M HN 0.578 nan 8.290 nan 0.000 0.487 190 C N 0.542 119.940 119.300 0.164 0.000 3.113 190 C HA 0.564 5.024 4.460 -0.000 0.000 0.376 190 C C -2.342 172.903 174.990 0.425 0.000 1.077 190 C CA -0.758 58.389 59.018 0.216 0.000 1.253 190 C CB 1.055 28.908 27.740 0.188 0.000 1.637 190 C HN 0.655 nan 8.230 nan 0.000 0.535 191 W N 6.340 127.779 121.300 0.232 0.000 2.968 191 W HA 0.461 5.121 4.660 -0.000 0.000 0.337 191 W C 0.175 176.852 176.519 0.263 0.000 1.060 191 W CA -0.480 57.074 57.345 0.349 0.000 1.240 191 W CB 1.174 31.070 29.460 0.727 0.000 1.370 191 W HN 1.079 nan 8.180 nan 0.000 0.459 192 R N 4.009 124.349 120.500 -0.267 0.000 3.225 192 R HA -0.238 4.102 4.340 -0.000 0.000 0.245 192 R C 0.950 177.159 176.300 -0.152 0.000 0.928 192 R CA 1.931 57.931 56.100 -0.167 0.000 0.632 192 R CB -1.348 28.985 30.300 0.056 0.000 1.038 192 R HN 1.323 nan 8.270 nan 0.000 0.461 193 G N -0.688 107.814 108.800 -0.496 0.000 2.189 193 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.267 193 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.267 193 G C -0.284 174.275 174.900 -0.567 0.000 0.975 193 G CA 0.793 45.369 45.100 -0.874 0.000 0.644 193 G HN 0.727 nan 8.290 nan 0.000 0.537 194 H N 1.701 120.623 119.070 -0.248 0.000 2.594 194 H HA 0.492 5.048 4.556 -0.000 0.000 0.304 194 H C -2.131 172.829 175.328 -0.612 0.000 1.068 194 H CA -1.392 54.428 56.048 -0.381 0.000 1.308 194 H CB 1.609 31.131 29.762 -0.401 0.000 1.409 194 H HN 0.196 nan 8.280 nan 0.000 0.460 195 P HA 0.076 nan 4.420 nan 0.000 0.284 195 P C -0.541 176.386 177.300 -0.622 0.000 1.253 195 P CA -0.357 62.554 63.100 -0.314 0.000 0.800 195 P CB 1.053 32.767 31.700 0.022 0.000 0.961 196 F N -0.196 119.691 119.950 -0.105 0.000 2.729 196 F HA 0.261 4.788 4.527 -0.000 0.000 0.315 196 F C 1.819 177.444 175.800 -0.293 0.000 1.102 196 F CA -0.153 57.710 58.000 -0.229 0.000 1.204 196 F CB -0.647 38.238 39.000 -0.191 0.000 1.052 196 F HN 0.183 nan 8.300 nan 0.000 0.551 197 Y N 1.245 121.436 120.300 -0.182 0.000 2.181 197 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 197 Y C 2.052 177.742 175.900 -0.350 0.000 1.179 197 Y CA 1.740 59.622 58.100 -0.363 0.000 1.179 197 Y CB -0.346 37.524 38.460 -0.983 0.000 0.973 197 Y HN 0.146 nan 8.280 nan 0.000 0.519 198 D N -1.953 118.318 120.400 -0.215 0.000 2.358 198 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 198 D C -0.151 175.634 176.300 -0.859 0.000 1.123 198 D CA 0.072 53.819 54.000 -0.423 0.000 0.833 198 D CB -0.838 39.886 40.800 -0.126 0.000 0.946 198 D HN 0.124 nan 8.370 nan 0.000 0.505 199 C N 1.193 120.138 119.300 -0.592 0.000 2.365 199 C HA 0.354 4.814 4.460 -0.000 0.000 0.349 199 C C 0.734 175.500 174.990 -0.374 0.000 1.191 199 C CA -0.896 57.773 59.018 -0.582 0.000 2.114 199 C CB 1.364 28.760 27.740 -0.573 0.000 2.367 199 C HN 0.268 nan 8.230 nan 0.000 0.530 200 Q N 0.828 120.504 119.800 -0.207 0.000 2.474 200 Q HA 0.102 4.442 4.340 -0.000 0.000 0.256 200 Q C 1.039 176.996 176.000 -0.071 0.000 1.048 200 Q CA 0.065 55.855 55.803 -0.021 0.000 0.922 200 Q CB 0.312 29.067 28.738 0.029 0.000 1.288 200 Q HN 0.745 nan 8.270 nan 0.000 0.484 201 T N 1.391 115.849 114.554 -0.159 0.000 2.708 201 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 201 T C 1.275 175.675 174.700 -0.500 0.000 1.037 201 T CA 1.696 63.508 62.100 -0.480 0.000 1.146 201 T CB -0.437 68.080 68.868 -0.584 0.000 0.865 201 T HN 0.810 nan 8.240 nan 0.000 0.435 202 D N 1.174 121.440 120.400 -0.223 0.000 2.133 202 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 202 D C 1.861 178.194 176.300 0.055 0.000 1.001 202 D CA 1.280 55.247 54.000 -0.055 0.000 0.844 202 D CB -1.085 39.712 40.800 -0.004 0.000 0.944 202 D HN 0.473 nan 8.370 nan 0.000 0.447 203 F N 1.167 121.070 119.950 -0.079 0.000 2.031 203 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 203 F C 2.774 178.567 175.800 -0.013 0.000 1.133 203 F CA 1.654 59.640 58.000 -0.023 0.000 1.188 203 F CB -0.095 38.846 39.000 -0.099 0.000 0.974 203 F HN -0.233 nan 8.300 nan 0.000 0.473 204 R N -0.606 120.044 120.500 0.250 0.000 2.119 204 R HA -0.216 4.124 4.340 -0.000 0.000 0.246 204 R C 2.185 178.534 176.300 0.080 0.000 1.146 204 R CA 1.891 58.024 56.100 0.056 0.000 0.962 204 R CB -0.661 29.615 30.300 -0.039 0.000 0.863 204 R HN 0.295 nan 8.270 nan 0.000 0.442 205 F N -0.694 119.211 119.950 -0.076 0.000 2.206 205 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 205 F C 2.196 177.914 175.800 -0.136 0.000 1.090 205 F CA 0.353 58.266 58.000 -0.146 0.000 1.323 205 F CB -1.167 37.790 39.000 -0.072 0.000 1.028 205 F HN 0.078 nan 8.300 nan 0.000 0.492 206 Y N -1.203 119.122 120.300 0.042 0.000 2.181 206 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 206 Y C 2.292 178.077 175.900 -0.191 0.000 1.146 206 Y CA 1.581 59.633 58.100 -0.080 0.000 1.164 206 Y CB -0.829 37.529 38.460 -0.170 0.000 0.982 206 Y HN 0.009 nan 8.280 nan 0.000 0.515 207 W N 1.360 122.255 121.300 -0.675 0.000 2.379 207 W HA -0.238 4.421 4.660 -0.000 0.000 0.307 207 W C 2.628 178.690 176.519 -0.762 0.000 1.200 207 W CA 2.853 59.696 57.345 -0.838 0.000 1.297 207 W CB -0.524 28.452 29.460 -0.806 0.000 1.140 207 W HN 0.359 nan 8.180 nan 0.000 0.507 208 M N -1.718 117.616 119.600 -0.443 0.000 2.108 208 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 208 M C 1.626 177.557 176.300 -0.615 0.000 1.066 208 M CA 1.969 56.940 55.300 -0.548 0.000 1.107 208 M CB -1.445 30.922 32.600 -0.388 0.000 1.356 208 M HN -0.091 nan 8.290 nan 0.000 0.406 209 H N -0.114 118.726 119.070 -0.383 0.000 2.561 209 H HA 0.077 4.633 4.556 -0.000 0.000 0.278 209 H C 2.221 177.278 175.328 -0.451 0.000 1.014 209 H CA 1.368 57.208 56.048 -0.347 0.000 1.211 209 H CB -0.023 29.586 29.762 -0.255 0.000 1.365 209 H HN 0.640 nan 8.280 nan 0.000 0.594 210 S N -0.483 114.845 115.700 -0.619 0.000 2.527 210 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 210 S C 1.796 175.958 174.600 -0.731 0.000 1.059 210 S CA -0.162 57.619 58.200 -0.698 0.000 0.919 210 S CB 0.425 63.011 63.200 -1.024 0.000 0.805 210 S HN 0.044 nan 8.310 nan 0.000 0.500 211 K N 1.630 121.451 120.400 -0.964 0.000 2.186 211 K HA 0.284 4.604 4.320 -0.000 0.000 0.202 211 K C 1.943 178.195 176.600 -0.579 0.000 1.052 211 K CA 0.381 56.053 56.287 -1.025 0.000 0.965 211 K CB -0.643 30.671 32.500 -1.977 0.000 0.746 211 K HN 0.376 nan 8.250 nan 0.000 0.457 212 L N 1.001 121.952 121.223 -0.453 0.000 1.994 212 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 212 L C -0.649 176.192 176.870 -0.049 0.000 1.071 212 L CA 1.597 56.361 54.840 -0.127 0.000 0.745 212 L CB -1.605 40.424 42.059 -0.050 0.000 0.892 212 L HN 0.055 nan 8.230 nan 0.000 0.431 213 P HA -0.113 nan 4.420 nan 0.000 0.230 213 P C 0.642 177.912 177.300 -0.050 0.000 1.158 213 P CA 0.822 63.893 63.100 -0.048 0.000 0.769 213 P CB -0.060 31.601 31.700 -0.065 0.000 0.807 214 E N -0.005 120.144 120.200 -0.084 0.000 2.357 214 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 214 E C -0.219 176.389 176.600 0.014 0.000 1.177 214 E CA 0.300 56.666 56.400 -0.056 0.000 0.998 214 E CB -0.348 29.288 29.700 -0.107 0.000 1.106 214 E HN 0.182 nan 8.360 nan 0.000 0.470 215 E N 0.584 120.803 120.200 0.031 0.000 2.294 215 E HA 0.016 4.366 4.350 -0.000 0.000 0.272 215 E C -1.285 175.339 176.600 0.040 0.000 0.896 215 E CA -0.454 55.978 56.400 0.053 0.000 0.802 215 E CB 0.949 30.708 29.700 0.099 0.000 1.267 215 E HN 0.101 nan 8.360 nan 0.000 0.406 216 E N 3.244 123.461 120.200 0.028 0.000 3.506 216 E HA -0.178 4.172 4.350 -0.000 0.000 0.233 216 E C 0.507 177.128 176.600 0.035 0.000 0.936 216 E CA 1.071 57.486 56.400 0.025 0.000 0.931 216 E CB -0.646 29.064 29.700 0.018 0.000 0.864 216 E HN 0.815 nan 8.360 nan 0.000 0.551 217 G N 4.580 113.403 108.800 0.038 0.000 2.422 217 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.301 217 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.301 217 G C 0.676 175.619 174.900 0.072 0.000 0.981 217 G CA 0.458 45.587 45.100 0.049 0.000 0.994 217 G HN 0.623 nan 8.290 nan 0.000 0.514 218 L N 0.045 121.322 121.223 0.090 0.000 1.956 218 L HA -0.093 4.247 4.340 -0.000 0.000 0.216 218 L C 3.031 180.004 176.870 0.172 0.000 1.073 218 L CA 2.070 56.994 54.840 0.140 0.000 0.762 218 L CB -0.678 41.476 42.059 0.159 0.000 0.889 218 L HN 0.461 nan 8.230 nan 0.000 0.433 219 G N -1.145 107.744 108.800 0.149 0.000 2.601 219 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 219 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 219 G C 0.360 175.317 174.900 0.096 0.000 1.132 219 G CA 0.466 45.644 45.100 0.129 0.000 0.761 219 G HN 0.314 nan 8.290 nan 0.000 0.550 220 E N -0.907 119.346 120.200 0.090 0.000 2.299 220 E HA 0.532 4.882 4.350 -0.000 0.000 0.260 220 E C -0.343 176.291 176.600 0.057 0.000 0.944 220 E CA -0.700 55.737 56.400 0.061 0.000 0.815 220 E CB 1.174 30.900 29.700 0.044 0.000 1.252 220 E HN -0.010 nan 8.360 nan 0.000 0.418 221 K N 1.084 121.500 120.400 0.026 0.000 2.253 221 K HA 0.470 4.790 4.320 -0.000 0.000 0.277 221 K C -0.933 175.663 176.600 -0.007 0.000 1.053 221 K CA -0.266 56.020 56.287 -0.001 0.000 0.892 221 K CB 1.178 33.661 32.500 -0.029 0.000 1.102 221 K HN 0.431 nan 8.250 nan 0.000 0.469 222 T N 0.761 115.311 114.554 -0.007 0.000 2.906 222 T HA 0.247 4.597 4.350 -0.000 0.000 0.295 222 T C 1.342 176.029 174.700 -0.022 0.000 1.075 222 T CA -0.858 61.238 62.100 -0.008 0.000 1.005 222 T CB 1.672 70.545 68.868 0.008 0.000 1.136 222 T HN 0.477 nan 8.240 nan 0.000 0.498 223 K N 0.338 120.726 120.400 -0.019 0.000 2.152 223 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 223 K C 1.924 178.520 176.600 -0.005 0.000 1.048 223 K CA 1.535 57.809 56.287 -0.022 0.000 0.933 223 K CB -1.020 31.472 32.500 -0.014 0.000 0.721 223 K HN 0.490 nan 8.250 nan 0.000 0.447 224 L N 0.221 121.449 121.223 0.008 0.000 2.240 224 L HA 0.187 4.527 4.340 -0.000 0.000 0.211 224 L C 0.353 177.253 176.870 0.049 0.000 1.106 224 L CA 1.206 56.061 54.840 0.025 0.000 0.793 224 L CB -0.123 41.947 42.059 0.018 0.000 0.927 224 L HN 0.501 nan 8.230 nan 0.000 0.446 225 N N -1.210 117.517 118.700 0.044 0.000 2.762 225 N HA 0.262 5.002 4.740 -0.000 0.000 0.252 225 N C -2.141 173.389 175.510 0.032 0.000 1.269 225 N CA -1.541 51.561 53.050 0.087 0.000 0.799 225 N CB 1.190 39.734 38.487 0.094 0.000 1.173 225 N HN -0.148 nan 8.380 nan 0.000 0.516 226 P HA -0.050 nan 4.420 nan 0.000 0.216 226 P C -0.577 176.424 177.300 -0.497 0.000 1.150 226 P CA 1.288 64.154 63.100 -0.391 0.000 0.837 226 P CB 0.144 31.433 31.700 -0.684 0.000 0.786 227 F N -0.418 119.571 119.950 0.065 0.000 2.444 227 F HA 0.310 4.837 4.527 -0.000 0.000 0.342 227 F C 0.954 176.941 175.800 0.312 0.000 1.121 227 F CA -1.186 56.897 58.000 0.138 0.000 0.997 227 F CB 1.145 40.241 39.000 0.160 0.000 1.130 227 F HN -0.473 nan 8.300 nan 0.000 0.454 228 K N 3.365 123.962 120.400 0.328 0.000 2.401 228 K HA 0.230 4.550 4.320 -0.000 0.000 0.278 228 K C -1.140 175.632 176.600 0.287 0.000 1.018 228 K CA 0.261 56.712 56.287 0.273 0.000 0.981 228 K CB 0.564 33.121 32.500 0.095 0.000 0.933 228 K HN 0.502 nan 8.250 nan 0.000 0.477 229 F N 2.628 122.672 119.950 0.157 0.000 2.359 229 F HA 0.195 4.722 4.527 -0.000 0.000 0.369 229 F C -0.164 175.710 175.800 0.123 0.000 1.084 229 F CA -1.051 57.048 58.000 0.166 0.000 1.096 229 F CB 1.138 40.256 39.000 0.196 0.000 1.335 229 F HN 0.088 nan 8.300 nan 0.000 0.457 230 V N 2.442 122.458 119.914 0.169 0.000 2.539 230 V HA 0.602 4.722 4.120 -0.000 0.000 0.292 230 V C 0.633 176.897 176.094 0.282 0.000 1.045 230 V CA -0.766 61.666 62.300 0.221 0.000 0.945 230 V CB 1.543 33.513 31.823 0.246 0.000 0.993 230 V HN 0.749 nan 8.190 nan 0.000 0.464 231 G N 3.313 112.267 108.800 0.257 0.000 2.448 231 G HA2 0.586 4.546 3.960 -0.000 0.000 0.285 231 G HA3 0.586 4.546 3.960 -0.000 0.000 0.285 231 G C -0.797 174.285 174.900 0.303 0.000 1.176 231 G CA -0.672 44.559 45.100 0.219 0.000 0.852 231 G HN 0.596 nan 8.290 nan 0.000 0.530 232 L N 1.374 122.724 121.223 0.212 0.000 2.292 232 L HA 0.293 4.633 4.340 -0.000 0.000 0.284 232 L C 0.731 177.652 176.870 0.085 0.000 1.065 232 L CA -0.635 54.302 54.840 0.161 0.000 0.806 232 L CB 1.300 43.392 42.059 0.053 0.000 1.175 232 L HN 0.425 nan 8.230 nan 0.000 0.431 233 K N 2.596 122.984 120.400 -0.019 0.000 2.414 233 K HA 0.069 4.389 4.320 -0.000 0.000 0.272 233 K C -0.392 175.873 176.600 -0.558 0.000 0.993 233 K CA 0.024 56.075 56.287 -0.394 0.000 0.964 233 K CB 0.291 32.557 32.500 -0.390 0.000 0.925 233 K HN 0.652 nan 8.250 nan 0.000 0.487 234 N N 0.678 118.928 118.700 -0.749 0.000 2.328 234 N HA 0.622 5.362 4.740 -0.000 0.000 0.299 234 N C -1.196 173.815 175.510 -0.831 0.000 1.179 234 N CA -0.820 51.882 53.050 -0.579 0.000 0.793 234 N CB 0.992 39.363 38.487 -0.194 0.000 1.366 234 N HN 0.239 nan 8.380 nan 0.000 0.493 235 F N -2.151 117.844 119.950 0.075 0.000 2.613 235 F HA 0.589 5.116 4.527 -0.000 0.000 0.310 235 F C -2.394 173.466 175.800 0.099 0.000 1.085 235 F CA -2.231 55.812 58.000 0.071 0.000 0.945 235 F CB 1.747 40.783 39.000 0.060 0.000 1.298 235 F HN 0.287 nan 8.300 nan 0.000 0.455 236 P HA 0.093 nan 4.420 nan 0.000 0.271 236 P C -0.313 177.127 177.300 0.233 0.000 1.244 236 P CA -0.222 63.010 63.100 0.221 0.000 0.793 236 P CB 0.547 32.345 31.700 0.164 0.000 0.984 237 C N -0.861 118.577 119.300 0.231 0.000 2.849 237 C HA 0.185 4.645 4.460 -0.000 0.000 0.271 237 C C 0.827 175.919 174.990 0.171 0.000 1.519 237 C CA -0.028 59.138 59.018 0.247 0.000 1.783 237 C CB -1.595 26.352 27.740 0.345 0.000 2.869 237 C HN 0.586 nan 8.230 nan 0.000 0.527 238 T N -0.906 113.727 114.554 0.132 0.000 2.860 238 T HA 0.192 4.542 4.350 -0.000 0.000 0.299 238 T C -1.438 173.309 174.700 0.078 0.000 1.045 238 T CA -0.678 61.477 62.100 0.091 0.000 1.071 238 T CB 0.876 69.790 68.868 0.077 0.000 0.985 238 T HN -0.001 nan 8.240 nan 0.000 0.537 239 P HA -0.132 nan 4.420 nan 0.000 0.215 239 P C 1.252 178.575 177.300 0.038 0.000 1.157 239 P CA 1.239 64.364 63.100 0.041 0.000 0.874 239 P CB 0.018 31.734 31.700 0.026 0.000 0.790 240 E N -0.708 119.512 120.200 0.034 0.000 2.110 240 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 240 E C 2.205 178.822 176.600 0.028 0.000 0.988 240 E CA 1.341 57.757 56.400 0.026 0.000 0.804 240 E CB -1.284 28.430 29.700 0.024 0.000 0.745 240 E HN 0.157 nan 8.360 nan 0.000 0.458 241 S N -0.166 115.563 115.700 0.048 0.000 2.368 241 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 241 S C 1.815 176.437 174.600 0.037 0.000 1.029 241 S CA 0.758 58.992 58.200 0.057 0.000 0.988 241 S CB -0.222 63.038 63.200 0.101 0.000 0.838 241 S HN 0.180 nan 8.310 nan 0.000 0.462 242 L N 0.678 121.935 121.223 0.057 0.000 2.046 242 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 242 L C 2.842 179.716 176.870 0.007 0.000 1.077 242 L CA 1.115 55.984 54.840 0.048 0.000 0.747 242 L CB -0.815 41.304 42.059 0.099 0.000 0.896 242 L HN 0.427 nan 8.230 nan 0.000 0.432 243 C N 0.152 119.458 119.300 0.010 0.000 2.376 243 C HA -0.243 4.217 4.460 -0.000 0.000 0.275 243 C C 2.482 177.455 174.990 -0.028 0.000 1.200 243 C CA 1.282 60.297 59.018 -0.005 0.000 1.756 243 C CB -0.832 26.908 27.740 0.000 0.000 2.050 243 C HN 0.575 nan 8.230 nan 0.000 0.460 244 D N 0.096 120.473 120.400 -0.038 0.000 2.087 244 D HA -0.125 4.514 4.640 -0.000 0.000 0.192 244 D C 2.117 178.341 176.300 -0.127 0.000 0.993 244 D CA 1.336 55.294 54.000 -0.070 0.000 0.828 244 D CB -0.699 40.065 40.800 -0.061 0.000 0.968 244 D HN 0.258 nan 8.370 nan 0.000 0.448 245 V N 0.828 120.634 119.914 -0.181 0.000 2.277 245 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 245 V C 2.551 178.581 176.094 -0.106 0.000 1.067 245 V CA 1.484 63.608 62.300 -0.294 0.000 1.047 245 V CB -0.564 31.061 31.823 -0.330 0.000 0.649 245 V HN 0.261 nan 8.190 nan 0.000 0.447 246 L N -0.246 120.945 121.223 -0.054 0.000 2.275 246 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 246 L C 2.133 179.006 176.870 0.005 0.000 1.119 246 L CA 1.303 56.140 54.840 -0.005 0.000 0.790 246 L CB -0.351 41.706 42.059 -0.004 0.000 0.919 246 L HN 0.310 nan 8.230 nan 0.000 0.443 247 S N -1.035 114.646 115.700 -0.032 0.000 2.575 247 S HA 0.233 4.703 4.470 -0.000 0.000 0.215 247 S C 0.808 175.361 174.600 -0.079 0.000 0.966 247 S CA -0.019 58.156 58.200 -0.041 0.000 0.911 247 S CB 0.054 63.225 63.200 -0.047 0.000 0.780 247 S HN 0.205 nan 8.310 nan 0.000 0.514 248 M N 1.667 121.194 119.600 -0.123 0.000 2.163 248 M HA 0.249 4.729 4.480 -0.000 0.000 0.305 248 M C -0.540 175.580 176.300 -0.300 0.000 1.166 248 M CA 0.022 55.145 55.300 -0.295 0.000 1.132 248 M CB 0.318 32.587 32.600 -0.551 0.000 1.413 248 M HN -0.080 nan 8.290 nan 0.000 0.478 249 D N 0.811 120.941 120.400 -0.449 0.000 2.375 249 D HA 0.488 5.128 4.640 -0.000 0.000 0.247 249 D C -1.330 174.630 176.300 -0.566 0.000 1.061 249 D CA -0.017 53.793 54.000 -0.316 0.000 0.834 249 D CB 1.245 41.928 40.800 -0.196 0.000 1.247 249 D HN 0.249 nan 8.370 nan 0.000 0.489 250 F N 1.606 121.360 119.950 -0.327 0.000 2.492 250 F HA 0.317 4.844 4.527 -0.000 0.000 0.327 250 F C -1.178 174.286 175.800 -0.559 0.000 1.079 250 F CA -1.874 55.766 58.000 -0.599 0.000 0.967 250 F CB 1.575 39.926 39.000 -1.082 0.000 1.169 250 F HN 0.128 nan 8.300 nan 0.000 0.472 251 P HA 0.031 nan 4.420 nan 0.000 0.269 251 P C -1.035 176.317 177.300 0.087 0.000 1.461 251 P CA 0.673 63.734 63.100 -0.065 0.000 0.809 251 P CB -0.665 31.095 31.700 0.099 0.000 1.503 252 F N -3.350 116.664 119.950 0.106 0.000 2.779 252 F HA 0.562 5.089 4.527 -0.000 0.000 0.316 252 F C -0.609 175.212 175.800 0.036 0.000 1.164 252 F CA -1.690 56.343 58.000 0.054 0.000 0.924 252 F CB 1.071 40.048 39.000 -0.038 0.000 1.348 252 F HN -0.370 nan 8.300 nan 0.000 0.467 253 E N 1.671 122.071 120.200 0.332 0.000 2.229 253 E HA 0.398 4.748 4.350 -0.000 0.000 0.283 253 E C -0.938 175.809 176.600 0.246 0.000 1.030 253 E CA -0.654 55.869 56.400 0.205 0.000 0.836 253 E CB 1.726 31.508 29.700 0.136 0.000 1.068 253 E HN 0.582 nan 8.360 nan 0.000 0.401 254 V N 4.515 124.521 119.914 0.153 0.000 2.421 254 V HA -0.041 4.079 4.120 -0.000 0.000 0.271 254 V C 1.028 177.172 176.094 0.084 0.000 1.031 254 V CA -0.126 62.228 62.300 0.091 0.000 1.032 254 V CB 0.769 32.566 31.823 -0.043 0.000 1.009 254 V HN 0.712 nan 8.190 nan 0.000 0.477 255 D N 3.743 124.203 120.400 0.100 0.000 2.214 255 D HA 0.246 4.886 4.640 -0.000 0.000 0.217 255 D C 0.833 177.202 176.300 0.114 0.000 0.973 255 D CA 1.733 55.831 54.000 0.164 0.000 0.880 255 D CB 0.662 41.595 40.800 0.221 0.000 1.031 255 D HN 0.742 nan 8.370 nan 0.000 0.468 256 G N -0.934 107.886 108.800 0.034 0.000 2.554 256 G HA2 0.480 4.440 3.960 -0.000 0.000 0.306 256 G HA3 0.480 4.440 3.960 -0.000 0.000 0.306 256 G C -1.757 172.906 174.900 -0.395 0.000 1.320 256 G CA -0.695 44.089 45.100 -0.528 0.000 0.800 256 G HN 0.099 nan 8.290 nan 0.000 0.481 257 L N 1.063 121.952 121.223 -0.556 0.000 2.294 257 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 257 L C -0.464 176.369 176.870 -0.062 0.000 1.015 257 L CA -0.534 54.154 54.840 -0.252 0.000 0.831 257 L CB 1.456 43.389 42.059 -0.210 0.000 1.217 257 L HN 0.236 nan 8.230 nan 0.000 0.420 258 L N 3.692 124.984 121.223 0.115 0.000 2.276 258 L HA 0.384 4.724 4.340 -0.000 0.000 0.286 258 L C -0.777 176.145 176.870 0.087 0.000 1.061 258 L CA -0.268 54.726 54.840 0.257 0.000 0.807 258 L CB 1.000 43.251 42.059 0.320 0.000 1.177 258 L HN 0.382 nan 8.230 nan 0.000 0.429 259 F N 3.054 123.154 119.950 0.250 0.000 2.332 259 F HA 0.363 4.890 4.527 -0.000 0.000 0.368 259 F C -0.182 175.939 175.800 0.536 0.000 1.110 259 F CA -0.438 57.805 58.000 0.406 0.000 1.087 259 F CB 0.456 39.627 39.000 0.286 0.000 1.235 259 F HN 0.232 nan 8.300 nan 0.000 0.470 260 Y N 1.094 121.739 120.300 0.575 0.000 2.334 260 Y HA 0.254 4.804 4.550 -0.000 0.000 0.328 260 Y C 0.390 176.251 175.900 -0.065 0.000 1.130 260 Y CA -0.767 57.503 58.100 0.283 0.000 1.163 260 Y CB 0.852 39.418 38.460 0.176 0.000 1.207 260 Y HN 0.504 nan 8.280 nan 0.000 0.471 261 H N 2.538 121.150 119.070 -0.763 0.000 2.767 261 H HA 0.121 4.677 4.556 -0.000 0.000 0.316 261 H C 0.840 175.869 175.328 -0.497 0.000 1.059 261 H CA -0.009 55.242 56.048 -1.328 0.000 1.461 261 H CB 0.962 29.870 29.762 -1.423 0.000 1.475 261 H HN 0.697 nan 8.280 nan 0.000 0.531 262 K N 2.478 122.567 120.400 -0.519 0.000 2.113 262 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 262 K C 1.515 178.082 176.600 -0.054 0.000 1.047 262 K CA 2.052 58.213 56.287 -0.210 0.000 0.928 262 K CB 0.152 32.543 32.500 -0.181 0.000 0.716 262 K HN 0.759 nan 8.250 nan 0.000 0.446 263 Q N -0.298 119.608 119.800 0.177 0.000 2.408 263 Q HA 0.009 4.349 4.340 -0.000 0.000 0.205 263 Q C 0.469 176.527 176.000 0.096 0.000 0.919 263 Q CA 0.190 56.088 55.803 0.158 0.000 0.932 263 Q CB 0.470 29.319 28.738 0.186 0.000 1.058 263 Q HN 0.095 nan 8.270 nan 0.000 0.517 264 T N 1.108 115.684 114.554 0.035 0.000 2.902 264 T HA -0.032 4.318 4.350 -0.000 0.000 0.301 264 T C -0.012 174.748 174.700 0.100 0.000 1.012 264 T CA 0.063 62.145 62.100 -0.029 0.000 1.151 264 T CB 0.220 69.046 68.868 -0.069 0.000 0.946 264 T HN 0.201 nan 8.240 nan 0.000 0.542 265 H N 2.485 121.518 119.070 -0.063 0.000 2.639 265 H HA 0.131 4.687 4.556 -0.000 0.000 0.373 265 H C -0.502 174.814 175.328 -0.020 0.000 1.372 265 H CA -0.704 55.321 56.048 -0.038 0.000 1.448 265 H CB 0.436 30.180 29.762 -0.032 0.000 1.544 265 H HN 0.592 nan 8.280 nan 0.000 0.615 266 Y N 1.645 121.965 120.300 0.034 0.000 2.404 266 Y HA 0.103 4.653 4.550 -0.000 0.000 0.344 266 Y C -0.462 175.468 175.900 0.050 0.000 0.995 266 Y CA -0.387 57.711 58.100 -0.002 0.000 1.201 266 Y CB 0.369 38.735 38.460 -0.156 0.000 1.151 266 Y HN 0.467 nan 8.280 nan 0.000 0.517 267 S N 6.685 122.331 115.700 -0.089 0.000 2.677 267 S HA 0.549 5.019 4.470 -0.000 0.000 0.283 267 S C -3.216 171.374 174.600 -0.018 0.000 1.159 267 S CA -1.839 56.407 58.200 0.076 0.000 1.001 267 S CB 2.052 65.301 63.200 0.081 0.000 1.032 267 S HN 0.358 nan 8.310 nan 0.000 0.487 268 P HA 0.567 nan 4.420 nan 0.000 0.271 268 P C 0.623 177.942 177.300 0.033 0.000 1.216 268 P CA 0.892 64.056 63.100 0.107 0.000 0.771 268 P CB 0.513 32.314 31.700 0.168 0.000 0.864 269 G N 0.894 109.697 108.800 0.005 0.000 2.354 269 G HA2 0.046 4.006 3.960 -0.000 0.000 0.582 269 G HA3 0.046 4.006 3.960 -0.000 0.000 0.582 269 G C -0.800 174.075 174.900 -0.042 0.000 1.316 269 G CA -0.702 44.391 45.100 -0.013 0.000 0.995 269 G HN 0.494 nan 8.290 nan 0.000 0.573 270 S N -0.857 114.819 115.700 -0.040 0.000 2.549 270 S HA 0.658 5.128 4.470 -0.000 0.000 0.279 270 S C 0.323 174.899 174.600 -0.039 0.000 1.321 270 S CA 1.036 59.207 58.200 -0.048 0.000 1.054 270 S CB 0.901 64.078 63.200 -0.038 0.000 0.899 270 S HN 1.634 nan 8.310 nan 0.000 0.497 271 T N 4.608 119.137 114.554 -0.043 0.000 2.933 271 T HA 0.583 4.933 4.350 -0.000 0.000 0.305 271 T C -2.344 172.363 174.700 0.011 0.000 1.092 271 T CA -1.699 60.387 62.100 -0.024 0.000 1.008 271 T CB 1.813 70.653 68.868 -0.047 0.000 1.102 271 T HN 0.454 nan 8.240 nan 0.000 0.469 272 P HA 0.157 nan 4.420 nan 0.000 0.241 272 P C 1.450 178.866 177.300 0.193 0.000 1.191 272 P CA 0.291 63.452 63.100 0.102 0.000 0.771 272 P CB 0.115 31.872 31.700 0.095 0.000 0.929 273 L N -0.786 120.504 121.223 0.113 0.000 2.549 273 L HA 0.025 4.365 4.340 -0.000 0.000 0.229 273 L C 0.683 177.623 176.870 0.117 0.000 1.158 273 L CA 0.511 55.402 54.840 0.086 0.000 0.842 273 L CB -0.175 41.833 42.059 -0.086 0.000 0.952 273 L HN -0.181 nan 8.230 nan 0.000 0.452 274 V N -1.155 118.833 119.914 0.123 0.000 2.735 274 V HA 0.730 4.849 4.120 -0.000 0.000 0.310 274 V C 0.174 176.377 176.094 0.181 0.000 1.061 274 V CA -0.695 61.655 62.300 0.084 0.000 0.913 274 V CB 1.759 33.411 31.823 -0.286 0.000 1.005 274 V HN 0.050 nan 8.190 nan 0.000 0.428 275 G N 2.069 111.042 108.800 0.288 0.000 2.542 275 G HA2 0.599 4.559 3.960 -0.000 0.000 0.311 275 G HA3 0.599 4.559 3.960 -0.000 0.000 0.311 275 G C -1.682 173.434 174.900 0.360 0.000 1.298 275 G CA -0.465 44.782 45.100 0.245 0.000 0.973 275 G HN 0.723 nan 8.290 nan 0.000 0.487 276 W N 3.729 125.042 121.300 0.022 0.000 2.689 276 W HA 0.780 5.440 4.660 -0.000 0.000 0.340 276 W C -2.013 174.581 176.519 0.124 0.000 1.060 276 W CA -0.869 56.477 57.345 0.002 0.000 1.218 276 W CB 1.611 30.903 29.460 -0.280 0.000 1.410 276 W HN 0.366 nan 8.180 nan 0.000 0.528 277 L N 5.416 126.350 121.223 -0.483 0.000 2.506 277 L HA 0.469 4.809 4.340 -0.000 0.000 0.257 277 L C -0.003 176.397 176.870 -0.783 0.000 0.964 277 L CA -1.198 53.432 54.840 -0.350 0.000 0.836 277 L CB 2.248 44.250 42.059 -0.094 0.000 1.384 277 L HN 0.394 nan 8.230 nan 0.000 0.410 278 R N 1.462 121.651 120.500 -0.519 0.000 2.528 278 R HA 0.301 4.641 4.340 -0.000 0.000 0.271 278 R C -1.838 174.216 176.300 -0.409 0.000 1.056 278 R CA -1.938 53.870 56.100 -0.487 0.000 1.117 278 R CB 0.689 30.799 30.300 -0.317 0.000 1.085 278 R HN 0.264 nan 8.270 nan 0.000 0.530 279 P HA -0.144 nan 4.420 nan 0.000 0.216 279 P C 1.018 178.278 177.300 -0.066 0.000 1.150 279 P CA 1.373 64.405 63.100 -0.115 0.000 0.837 279 P CB -0.206 31.474 31.700 -0.033 0.000 0.786 280 Y N -1.831 118.459 120.300 -0.017 0.000 2.569 280 Y HA 0.023 4.573 4.550 -0.000 0.000 0.293 280 Y C 1.761 177.654 175.900 -0.011 0.000 1.144 280 Y CA 0.653 58.747 58.100 -0.009 0.000 1.321 280 Y CB -1.559 36.899 38.460 -0.003 0.000 0.982 280 Y HN -0.091 nan 8.280 nan 0.000 0.558 281 M N 0.359 119.725 119.600 -0.390 0.000 2.510 281 M HA 0.013 4.493 4.480 -0.000 0.000 0.256 281 M C 1.989 178.225 176.300 -0.105 0.000 1.132 281 M CA 0.754 55.905 55.300 -0.248 0.000 1.105 281 M CB -0.017 32.405 32.600 -0.296 0.000 1.375 281 M HN 0.321 nan 8.290 nan 0.000 0.477 282 V N -2.470 117.399 119.914 -0.075 0.000 2.343 282 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 282 V C 2.353 178.431 176.094 -0.026 0.000 1.051 282 V CA 2.216 64.498 62.300 -0.030 0.000 1.036 282 V CB -1.429 30.409 31.823 0.025 0.000 0.654 282 V HN 0.479 nan 8.190 nan 0.000 0.451 283 S N 0.493 116.186 115.700 -0.012 0.000 2.377 283 S HA -0.343 4.127 4.470 -0.000 0.000 0.224 283 S C 1.945 176.531 174.600 -0.022 0.000 1.042 283 S CA 2.324 60.519 58.200 -0.008 0.000 1.086 283 S CB -0.833 62.372 63.200 0.007 0.000 0.995 283 S HN 0.742 nan 8.310 nan 0.000 0.428 284 D N 0.159 120.543 120.400 -0.027 0.000 2.087 284 D HA -0.100 4.540 4.640 -0.000 0.000 0.192 284 D C 2.087 178.352 176.300 -0.059 0.000 0.993 284 D CA 1.750 55.725 54.000 -0.042 0.000 0.828 284 D CB -0.713 40.058 40.800 -0.048 0.000 0.968 284 D HN 0.406 nan 8.370 nan 0.000 0.448 285 V N 0.393 120.267 119.914 -0.067 0.000 2.719 285 V HA -0.055 4.065 4.120 -0.000 0.000 0.252 285 V C 1.903 177.942 176.094 -0.092 0.000 1.065 285 V CA 1.008 63.265 62.300 -0.071 0.000 1.086 285 V CB -0.144 31.661 31.823 -0.030 0.000 0.700 285 V HN 0.134 nan 8.190 nan 0.000 0.467 286 L N 0.915 122.082 121.223 -0.093 0.000 2.607 286 L HA 0.429 4.769 4.340 -0.000 0.000 0.228 286 L C 1.708 178.540 176.870 -0.063 0.000 1.123 286 L CA 0.579 55.358 54.840 -0.101 0.000 0.890 286 L CB -0.523 41.475 42.059 -0.102 0.000 1.103 286 L HN 0.533 nan 8.230 nan 0.000 0.468 287 G N 1.849 110.619 108.800 -0.050 0.000 2.379 287 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.297 287 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.297 287 G C 0.203 175.089 174.900 -0.023 0.000 1.004 287 G CA 0.647 45.726 45.100 -0.035 0.000 0.921 287 G HN 0.306 nan 8.290 nan 0.000 0.511 288 V N -3.509 116.395 119.914 -0.017 0.000 2.881 288 V HA 0.964 5.084 4.120 -0.000 0.000 0.316 288 V C 0.924 177.017 176.094 -0.002 0.000 1.070 288 V CA -0.703 61.594 62.300 -0.005 0.000 0.976 288 V CB 1.358 33.185 31.823 0.006 0.000 1.038 288 V HN 1.642 nan 8.190 nan 0.000 0.446 289 A N 2.084 124.905 122.820 0.001 0.000 2.482 289 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 289 A C 0.289 177.876 177.584 0.005 0.000 1.114 289 A CA 0.630 52.668 52.037 0.002 0.000 0.797 289 A CB -0.181 18.820 19.000 0.002 0.000 1.067 289 A HN 2.372 nan 8.150 nan 0.000 0.514 290 V N -2.650 117.266 119.914 0.004 0.000 3.023 290 V HA 0.636 4.756 4.120 -0.000 0.000 0.294 290 V C -2.484 173.612 176.094 0.003 0.000 1.324 290 V CA -1.219 61.085 62.300 0.006 0.000 0.979 290 V CB 0.814 32.644 31.823 0.012 0.000 1.093 290 V HN 1.028 nan 8.190 nan 0.000 0.434 291 P HA 0.683 nan 4.420 nan 0.000 0.323 291 P C 0.067 177.368 177.300 0.002 0.000 1.309 291 P CA -0.137 62.962 63.100 -0.001 0.000 0.739 291 P CB 0.569 32.265 31.700 -0.006 0.000 1.454 292 A N -1.387 121.433 122.820 0.000 0.000 2.425 292 A HA 0.491 4.811 4.320 -0.000 0.000 0.242 292 A C 0.642 178.230 177.584 0.007 0.000 1.077 292 A CA 0.400 52.439 52.037 0.003 0.000 0.781 292 A CB -0.776 18.224 19.000 -0.001 0.000 1.020 292 A HN 0.768 nan 8.150 nan 0.000 0.494 293 G N -0.083 108.723 108.800 0.011 0.000 4.574 293 G HA2 0.656 4.616 3.960 -0.000 0.000 0.236 293 G HA3 0.656 4.616 3.960 -0.000 0.000 0.236 293 G C -1.067 173.844 174.900 0.018 0.000 1.733 293 G CA 0.890 46.001 45.100 0.018 0.000 0.605 293 G HN 1.755 nan 8.290 nan 0.000 0.352 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 nan 63.100 nan 0.000 0.800 294 P CB 0.000 nan 31.700 nan 0.000 0.726