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 1th9_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFHVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.145 175.328 -0.305 0.000 0.993 3 H CA 0.000 55.950 56.048 -0.164 0.000 1.023 3 H CB 0.000 29.664 29.762 -0.163 0.000 1.292 4 H N 1.970 120.905 119.070 -0.224 0.000 2.883 4 H HA 0.105 4.649 4.556 -0.021 0.000 0.277 4 H C -0.187 175.043 175.328 -0.164 0.000 1.451 4 H CA -0.059 55.957 56.048 -0.054 0.000 1.157 4 H CB 1.238 30.946 29.762 -0.089 0.000 1.851 4 H HN 0.586 nan 8.280 nan 0.000 0.566 5 W N 1.207 122.573 121.300 0.110 0.000 2.137 5 W HA 0.498 5.168 4.660 0.016 0.000 0.344 5 W C -0.414 176.033 176.519 -0.120 0.000 1.286 5 W CA 0.200 57.528 57.345 -0.027 0.000 1.240 5 W CB -0.268 29.021 29.460 -0.284 0.000 1.141 5 W HN 0.689 nan 8.180 nan 0.000 0.579 6 G N 1.246 110.132 108.800 0.144 0.000 2.588 6 G HA2 0.376 4.323 3.960 -0.021 0.000 0.281 6 G HA3 0.376 4.323 3.960 -0.021 0.000 0.281 6 G C -1.928 172.884 174.900 -0.147 0.000 1.223 6 G CA -0.785 44.188 45.100 -0.210 0.000 0.871 6 G HN 0.460 nan 8.290 nan 0.000 0.492 7 Y N 0.839 121.065 120.300 -0.124 0.000 2.706 7 Y HA 0.472 5.001 4.550 -0.034 0.000 0.255 7 Y C 1.493 177.289 175.900 -0.175 0.000 1.163 7 Y CA -0.143 57.900 58.100 -0.095 0.000 1.174 7 Y CB 0.993 39.398 38.460 -0.092 0.000 1.200 7 Y HN 0.666 nan 8.280 nan 0.000 0.544 8 G N 0.245 108.995 108.800 -0.084 0.000 2.588 8 G HA2 0.091 4.038 3.960 -0.021 0.000 0.281 8 G HA3 0.091 4.038 3.960 -0.021 0.000 0.281 8 G C 0.844 175.703 174.900 -0.069 0.000 1.236 8 G CA -0.470 44.584 45.100 -0.077 0.000 0.969 8 G HN 0.234 nan 8.290 nan 0.000 0.504 9 K N -1.246 119.080 120.400 -0.124 0.000 2.211 9 K HA -0.077 4.230 4.320 -0.021 0.000 0.203 9 K C 1.352 177.786 176.600 -0.276 0.000 1.050 9 K CA 1.020 57.173 56.287 -0.223 0.000 0.945 9 K CB -0.060 32.229 32.500 -0.353 0.000 0.732 9 K HN 0.580 nan 8.250 nan 0.000 0.451 10 H N -0.722 118.322 119.070 -0.042 0.000 2.622 10 H HA 0.083 4.625 4.556 -0.024 0.000 0.269 10 H C 0.320 175.387 175.328 -0.435 0.000 0.977 10 H CA 0.513 56.434 56.048 -0.213 0.000 1.179 10 H CB 0.632 30.317 29.762 -0.129 0.000 1.458 10 H HN 0.410 nan 8.280 nan 0.000 0.531 11 N N -0.234 118.408 118.700 -0.096 0.000 2.232 11 N HA 0.068 4.795 4.740 -0.021 0.000 0.240 11 N C 0.821 176.463 175.510 0.221 0.000 1.307 11 N CA 0.008 53.057 53.050 -0.000 0.000 0.859 11 N CB -0.103 38.319 38.487 -0.109 0.000 1.260 11 N HN 0.027 nan 8.380 nan 0.000 0.501 12 G N 1.354 110.250 108.800 0.161 0.000 2.611 12 G HA2 0.268 4.215 3.960 -0.021 0.000 0.273 12 G HA3 0.268 4.215 3.960 -0.021 0.000 0.273 12 G C -1.451 173.158 174.900 -0.485 0.000 1.305 12 G CA -1.022 44.055 45.100 -0.038 0.000 1.010 12 G HN -0.061 nan 8.290 nan 0.000 0.509 13 P HA -0.167 nan 4.420 nan 0.000 0.217 13 P C 1.811 178.612 177.300 -0.831 0.000 1.151 13 P CA 1.682 63.687 63.100 -1.826 0.000 0.849 13 P CB 0.149 31.116 31.700 -1.221 0.000 0.787 14 E N -1.417 118.504 120.200 -0.465 0.000 2.338 14 E HA -0.215 4.122 4.350 -0.021 0.000 0.197 14 E C 1.307 177.798 176.600 -0.182 0.000 1.007 14 E CA 1.418 57.643 56.400 -0.293 0.000 0.849 14 E CB -1.198 28.304 29.700 -0.331 0.000 0.774 14 E HN 0.480 nan 8.360 nan 0.000 0.506 15 H N -1.436 117.632 119.070 -0.004 0.000 2.654 15 H HA 0.057 4.600 4.556 -0.021 0.000 0.264 15 H C 1.163 176.614 175.328 0.205 0.000 0.954 15 H CA 0.207 56.320 56.048 0.108 0.000 1.199 15 H CB -0.033 29.811 29.762 0.138 0.000 1.446 15 H HN 0.183 nan 8.280 nan 0.000 0.516 16 W N 1.968 123.378 121.300 0.184 0.000 2.331 16 W HA -0.179 4.469 4.660 -0.020 0.000 0.291 16 W C 2.452 179.077 176.519 0.177 0.000 1.214 16 W CA 1.503 58.966 57.345 0.195 0.000 1.228 16 W CB -1.314 28.211 29.460 0.107 0.000 1.135 16 W HN 0.581 nan 8.180 nan 0.000 0.537 17 H N -0.815 118.453 119.070 0.331 0.000 2.489 17 H HA -0.043 4.500 4.556 -0.021 0.000 0.295 17 H C 1.818 177.232 175.328 0.144 0.000 1.082 17 H CA 1.884 58.057 56.048 0.208 0.000 1.295 17 H CB -0.670 29.163 29.762 0.118 0.000 1.380 17 H HN 0.047 nan 8.280 nan 0.000 0.548 18 K N 0.061 120.178 120.400 -0.471 0.000 2.097 18 K HA -0.101 4.206 4.320 -0.021 0.000 0.205 18 K C 1.163 177.667 176.600 -0.159 0.000 1.050 18 K CA 1.487 57.594 56.287 -0.300 0.000 0.938 18 K CB 0.170 32.511 32.500 -0.264 0.000 0.718 18 K HN 0.472 nan 8.250 nan 0.000 0.442 19 D N -0.878 119.418 120.400 -0.174 0.000 2.355 19 D HA 0.035 4.662 4.640 -0.021 0.000 0.206 19 D C -0.323 175.504 176.300 -0.788 0.000 1.010 19 D CA 0.654 54.371 54.000 -0.471 0.000 0.875 19 D CB 0.510 40.961 40.800 -0.582 0.000 0.966 19 D HN 0.033 nan 8.370 nan 0.000 0.512 20 F N 0.168 120.131 119.950 0.022 0.000 2.686 20 F HA 0.307 4.820 4.527 -0.024 0.000 0.365 20 F C -1.904 173.934 175.800 0.064 0.000 1.196 20 F CA -2.009 55.997 58.000 0.011 0.000 1.198 20 F CB 1.846 40.814 39.000 -0.055 0.000 1.454 20 F HN -0.262 nan 8.300 nan 0.000 0.539 21 P HA -0.225 nan 4.420 nan 0.000 0.217 21 P C 2.048 179.440 177.300 0.152 0.000 1.148 21 P CA 1.365 64.554 63.100 0.147 0.000 0.834 21 P CB 0.373 32.124 31.700 0.086 0.000 0.783 22 I N -1.203 119.457 120.570 0.149 0.000 2.850 22 I HA -0.221 3.936 4.170 -0.021 0.000 0.266 22 I C 1.754 177.949 176.117 0.130 0.000 1.257 22 I CA 0.630 62.002 61.300 0.119 0.000 1.465 22 I CB -0.189 37.871 38.000 0.099 0.000 1.091 22 I HN -0.094 nan 8.210 nan 0.000 0.467 23 A N 0.447 123.376 122.820 0.181 0.000 2.076 23 A HA -0.200 4.107 4.320 -0.021 0.000 0.220 23 A C 1.958 179.618 177.584 0.127 0.000 1.160 23 A CA 1.374 53.525 52.037 0.189 0.000 0.653 23 A CB -0.322 18.855 19.000 0.294 0.000 0.801 23 A HN 0.475 nan 8.150 nan 0.000 0.455 24 K N -0.015 120.447 120.400 0.104 0.000 2.498 24 K HA 0.231 4.538 4.320 -0.021 0.000 0.207 24 K C 0.917 177.546 176.600 0.049 0.000 1.033 24 K CA 0.075 56.392 56.287 0.050 0.000 1.138 24 K CB 0.507 33.018 32.500 0.019 0.000 0.860 24 K HN 0.387 nan 8.250 nan 0.000 0.490 25 G N 0.973 109.812 108.800 0.066 0.000 2.631 25 G HA2 -0.055 3.892 3.960 -0.021 0.000 0.271 25 G HA3 -0.055 3.892 3.960 -0.021 0.000 0.271 25 G C 0.572 175.506 174.900 0.056 0.000 1.302 25 G CA -0.332 44.804 45.100 0.061 0.000 1.002 25 G HN 0.107 nan 8.290 nan 0.000 0.519 26 E N -0.506 119.728 120.200 0.058 0.000 2.385 26 E HA -0.031 4.307 4.350 -0.021 0.000 0.194 26 E C 1.315 177.963 176.600 0.081 0.000 1.013 26 E CA 0.418 56.853 56.400 0.059 0.000 0.866 26 E CB 0.266 29.997 29.700 0.052 0.000 0.832 26 E HN 0.641 nan 8.360 nan 0.000 0.500 27 R N 0.672 121.231 120.500 0.099 0.000 2.795 27 R HA 0.271 4.598 4.340 -0.021 0.000 0.320 27 R C -0.082 176.319 176.300 0.168 0.000 1.223 27 R CA -0.397 55.788 56.100 0.143 0.000 1.305 27 R CB 0.388 30.773 30.300 0.142 0.000 1.318 27 R HN -0.221 nan 8.270 nan 0.000 0.636 28 Q N 0.874 120.759 119.800 0.141 0.000 2.306 28 Q HA 0.397 4.724 4.340 -0.021 0.000 0.241 28 Q C -0.421 175.675 176.000 0.159 0.000 0.948 28 Q CA -0.115 55.773 55.803 0.141 0.000 0.886 28 Q CB 2.082 30.879 28.738 0.098 0.000 1.227 28 Q HN 0.348 nan 8.270 nan 0.000 0.457 29 S N 1.721 117.508 115.700 0.146 0.000 2.599 29 S HA 0.658 5.115 4.470 -0.021 0.000 0.294 29 S C -2.376 172.199 174.600 -0.042 0.000 1.094 29 S CA -1.114 57.112 58.200 0.043 0.000 0.931 29 S CB 2.139 65.361 63.200 0.036 0.000 1.093 29 S HN 0.452 nan 8.310 nan 0.000 0.488 30 P HA 0.513 nan 4.420 nan 0.000 0.282 30 P C -0.978 176.129 177.300 -0.322 0.000 1.287 30 P CA -0.422 62.325 63.100 -0.588 0.000 0.792 30 P CB 0.626 31.816 31.700 -0.849 0.000 1.163 31 V N -4.273 115.434 119.914 -0.345 0.000 3.160 31 V HA 0.563 4.670 4.120 -0.021 0.000 0.310 31 V C -0.926 175.081 176.094 -0.146 0.000 1.181 31 V CA -1.095 61.071 62.300 -0.223 0.000 1.047 31 V CB 1.494 33.108 31.823 -0.348 0.000 1.068 31 V HN 0.446 nan 8.190 nan 0.000 0.441 32 D N 0.804 121.124 120.400 -0.133 0.000 2.264 32 D HA 0.459 5.086 4.640 -0.021 0.000 0.250 32 D C -0.375 175.828 176.300 -0.162 0.000 1.113 32 D CA -0.216 53.719 54.000 -0.107 0.000 0.871 32 D CB 0.977 41.722 40.800 -0.092 0.000 1.167 32 D HN 0.654 nan 8.370 nan 0.000 0.447 33 I N 3.564 124.022 120.570 -0.187 0.000 2.301 33 I HA 0.114 4.271 4.170 -0.021 0.000 0.292 33 I C 0.160 176.094 176.117 -0.305 0.000 1.046 33 I CA -0.488 60.619 61.300 -0.321 0.000 1.282 33 I CB 0.873 38.550 38.000 -0.538 0.000 1.409 33 I HN 0.374 nan 8.210 nan 0.000 0.484 34 D N 5.675 125.939 120.400 -0.226 0.000 2.365 34 D HA 0.021 4.649 4.640 -0.021 0.000 0.237 34 D C 1.430 177.618 176.300 -0.186 0.000 1.190 34 D CA -0.168 53.745 54.000 -0.145 0.000 0.867 34 D CB 1.301 42.060 40.800 -0.069 0.000 1.050 34 D HN 0.667 nan 8.370 nan 0.000 0.491 35 T N 1.310 115.718 114.554 -0.244 0.000 2.929 35 T HA -0.180 4.157 4.350 -0.021 0.000 0.271 35 T C 1.223 175.755 174.700 -0.280 0.000 1.085 35 T CA 1.189 63.126 62.100 -0.271 0.000 1.125 35 T CB -0.346 68.361 68.868 -0.267 0.000 0.874 35 T HN 0.492 nan 8.240 nan 0.000 0.494 36 H N -0.137 118.927 119.070 -0.011 0.000 2.563 36 H HA 0.283 4.826 4.556 -0.021 0.000 0.264 36 H C 1.944 177.267 175.328 -0.008 0.000 0.957 36 H CA 0.974 57.022 56.048 0.000 0.000 1.173 36 H CB 0.387 30.147 29.762 -0.002 0.000 1.420 36 H HN 0.341 nan 8.280 nan 0.000 0.551 37 T N -0.350 114.238 114.554 0.057 0.000 3.014 37 T HA 0.296 4.634 4.350 -0.021 0.000 0.250 37 T C 1.081 175.786 174.700 0.008 0.000 1.060 37 T CA 0.273 62.391 62.100 0.029 0.000 1.040 37 T CB 0.108 68.981 68.868 0.008 0.000 0.971 37 T HN 0.353 nan 8.240 nan 0.000 0.497 38 A N 2.006 124.818 122.820 -0.013 0.000 2.462 38 A HA 0.415 4.722 4.320 -0.021 0.000 0.243 38 A C 0.258 177.861 177.584 0.032 0.000 1.076 38 A CA -0.042 52.001 52.037 0.009 0.000 0.773 38 A CB 0.149 19.158 19.000 0.015 0.000 1.010 38 A HN 0.310 nan 8.150 nan 0.000 0.493 39 K N 1.910 122.336 120.400 0.043 0.000 2.235 39 K HA 0.322 4.630 4.320 -0.021 0.000 0.266 39 K C -1.142 175.482 176.600 0.039 0.000 0.980 39 K CA -0.556 55.755 56.287 0.041 0.000 0.849 39 K CB 0.655 33.172 32.500 0.028 0.000 1.098 39 K HN 0.670 nan 8.250 nan 0.000 0.445 40 Y N 3.843 124.092 120.300 -0.085 0.000 2.569 40 Y HA 0.049 4.586 4.550 -0.022 0.000 0.332 40 Y C -0.539 175.318 175.900 -0.072 0.000 1.120 40 Y CA -0.018 58.007 58.100 -0.125 0.000 1.416 40 Y CB 0.567 38.950 38.460 -0.129 0.000 1.210 40 Y HN 0.548 nan 8.280 nan 0.000 0.528 41 D N 8.848 128.880 120.400 -0.614 0.000 2.460 41 D HA 0.274 4.902 4.640 -0.021 0.000 0.232 41 D C -2.192 173.654 176.300 -0.756 0.000 1.079 41 D CA -2.200 51.482 54.000 -0.530 0.000 0.864 41 D CB 1.945 42.608 40.800 -0.229 0.000 1.048 41 D HN 0.365 nan 8.370 nan 0.000 0.523 42 P HA -0.113 nan 4.420 nan 0.000 0.221 42 P C 1.170 178.337 177.300 -0.223 0.000 1.145 42 P CA 0.846 63.650 63.100 -0.494 0.000 0.795 42 P CB 0.244 31.799 31.700 -0.242 0.000 0.775 43 S N -1.892 113.698 115.700 -0.184 0.000 2.603 43 S HA 0.049 4.506 4.470 -0.021 0.000 0.220 43 S C 0.680 175.241 174.600 -0.064 0.000 0.967 43 S CA -0.059 58.085 58.200 -0.093 0.000 0.920 43 S CB -1.021 62.139 63.200 -0.067 0.000 0.773 43 S HN 0.039 nan 8.310 nan 0.000 0.529 44 L N 2.475 123.645 121.223 -0.089 0.000 2.360 44 L HA 0.316 4.643 4.340 -0.021 0.000 0.276 44 L C 0.464 177.349 176.870 0.024 0.000 1.121 44 L CA -0.313 54.521 54.840 -0.011 0.000 0.845 44 L CB 0.784 42.828 42.059 -0.025 0.000 1.143 44 L HN 0.244 nan 8.230 nan 0.000 0.452 45 K N 5.340 125.776 120.400 0.060 0.000 2.154 45 K HA 0.379 4.686 4.320 -0.021 0.000 0.264 45 K C -2.352 174.312 176.600 0.108 0.000 1.008 45 K CA -1.514 54.805 56.287 0.053 0.000 0.937 45 K CB 1.057 33.571 32.500 0.023 0.000 1.002 45 K HN 0.188 nan 8.250 nan 0.000 0.469 46 P HA 0.020 nan 4.420 nan 0.000 0.272 46 P C -0.784 176.550 177.300 0.056 0.000 1.223 46 P CA -0.090 63.068 63.100 0.097 0.000 0.784 46 P CB 0.467 32.188 31.700 0.036 0.000 0.923 47 L N 1.115 122.367 121.223 0.048 0.000 2.439 47 L HA 0.243 4.570 4.340 -0.021 0.000 0.269 47 L C 0.823 177.621 176.870 -0.120 0.000 1.179 47 L CA 0.308 55.083 54.840 -0.108 0.000 0.828 47 L CB 0.558 42.501 42.059 -0.193 0.000 1.106 47 L HN 0.346 nan 8.230 nan 0.000 0.467 48 S N 2.365 117.967 115.700 -0.163 0.000 2.669 48 S HA 0.509 4.966 4.470 -0.021 0.000 0.315 48 S C -0.764 173.699 174.600 -0.229 0.000 1.106 48 S CA -0.636 57.470 58.200 -0.157 0.000 1.107 48 S CB 0.815 63.944 63.200 -0.118 0.000 0.990 48 S HN 0.272 nan 8.310 nan 0.000 0.471 49 V N 4.980 124.726 119.914 -0.279 0.000 2.347 49 V HA 0.488 4.596 4.120 -0.021 0.000 0.280 49 V C -0.116 175.744 176.094 -0.391 0.000 1.021 49 V CA -0.572 61.451 62.300 -0.462 0.000 0.847 49 V CB 1.534 32.991 31.823 -0.610 0.000 0.990 49 V HN 0.862 nan 8.190 nan 0.000 0.444 50 S N 4.970 120.484 115.700 -0.310 0.000 2.516 50 S HA 0.448 4.906 4.470 -0.021 0.000 0.268 50 S C -0.329 174.316 174.600 0.076 0.000 1.251 50 S CA -0.367 57.765 58.200 -0.113 0.000 1.153 50 S CB 0.158 63.328 63.200 -0.050 0.000 1.009 50 S HN 0.661 nan 8.310 nan 0.000 0.479 51 Y N 1.574 121.853 120.300 -0.035 0.000 2.531 51 Y HA 0.113 4.652 4.550 -0.019 0.000 0.249 51 Y C 1.840 177.734 175.900 -0.010 0.000 1.168 51 Y CA -1.444 56.639 58.100 -0.029 0.000 1.226 51 Y CB -0.278 38.159 38.460 -0.038 0.000 1.177 51 Y HN 0.564 nan 8.280 nan 0.000 0.527 52 D N -0.486 119.992 120.400 0.129 0.000 2.221 52 D HA -0.187 4.440 4.640 -0.021 0.000 0.204 52 D C 0.831 177.172 176.300 0.067 0.000 0.982 52 D CA 1.142 55.185 54.000 0.073 0.000 0.857 52 D CB 0.052 40.874 40.800 0.036 0.000 0.934 52 D HN 0.273 nan 8.370 nan 0.000 0.475 53 Q N 0.223 120.070 119.800 0.077 0.000 2.188 53 Q HA 0.366 4.693 4.340 -0.021 0.000 0.212 53 Q C 0.183 176.237 176.000 0.090 0.000 0.846 53 Q CA -0.243 55.601 55.803 0.068 0.000 0.989 53 Q CB 0.982 29.751 28.738 0.053 0.000 1.114 53 Q HN 0.320 nan 8.270 nan 0.000 0.488 54 A N 1.122 124.009 122.820 0.111 0.000 2.540 54 A HA 0.231 4.538 4.320 -0.021 0.000 0.239 54 A C 0.076 177.795 177.584 0.225 0.000 1.061 54 A CA 0.610 52.746 52.037 0.165 0.000 0.758 54 A CB 0.242 19.319 19.000 0.129 0.000 0.991 54 A HN 0.085 nan 8.150 nan 0.000 0.502 55 T N 2.527 117.261 114.554 0.299 0.000 2.991 55 T HA 0.429 4.766 4.350 -0.021 0.000 0.347 55 T C 0.169 174.934 174.700 0.109 0.000 1.122 55 T CA -0.062 62.143 62.100 0.176 0.000 1.062 55 T CB 0.462 69.397 68.868 0.111 0.000 1.043 55 T HN 0.941 nan 8.240 nan 0.000 0.491 56 S N 3.213 118.844 115.700 -0.115 0.000 2.592 56 S HA 0.525 4.982 4.470 -0.021 0.000 0.271 56 S C 0.859 175.313 174.600 -0.243 0.000 1.326 56 S CA -0.776 57.087 58.200 -0.562 0.000 1.024 56 S CB 0.938 63.820 63.200 -0.529 0.000 0.921 56 S HN 0.576 nan 8.310 nan 0.000 0.527 57 L N 0.466 121.552 121.223 -0.229 0.000 2.588 57 L HA 0.492 4.819 4.340 -0.021 0.000 0.194 57 L C 1.176 178.022 176.870 -0.040 0.000 1.070 57 L CA -0.033 54.753 54.840 -0.090 0.000 0.852 57 L CB 0.158 42.185 42.059 -0.054 0.000 1.199 57 L HN 0.750 nan 8.230 nan 0.000 0.486 58 R N -0.104 120.365 120.500 -0.052 0.000 2.734 58 R HA 0.541 4.868 4.340 -0.021 0.000 0.271 58 R C -2.081 174.176 176.300 -0.071 0.000 1.021 58 R CA -0.595 55.498 56.100 -0.012 0.000 0.893 58 R CB 2.715 32.997 30.300 -0.029 0.000 1.244 58 R HN 0.007 nan 8.270 nan 0.000 0.464 59 I N 4.362 124.864 120.570 -0.113 0.000 2.509 59 I HA 0.515 4.672 4.170 -0.021 0.000 0.293 59 I C -1.478 174.557 176.117 -0.137 0.000 1.020 59 I CA -0.982 60.180 61.300 -0.228 0.000 1.088 59 I CB 1.651 39.321 38.000 -0.552 0.000 1.267 59 I HN 0.648 nan 8.210 nan 0.000 0.430 60 L N 4.639 125.817 121.223 -0.075 0.000 2.465 60 L HA 0.657 4.984 4.340 -0.021 0.000 0.257 60 L C -1.614 175.244 176.870 -0.020 0.000 0.988 60 L CA -0.869 53.935 54.840 -0.060 0.000 0.827 60 L CB 1.915 43.933 42.059 -0.068 0.000 1.397 60 L HN 0.497 nan 8.230 nan 0.000 0.410 61 N N 1.974 120.656 118.700 -0.029 0.000 2.457 61 N HA 0.214 4.941 4.740 -0.021 0.000 0.250 61 N C -0.427 175.052 175.510 -0.051 0.000 0.982 61 N CA -0.380 52.672 53.050 0.004 0.000 0.941 61 N CB 1.004 39.497 38.487 0.009 0.000 1.120 61 N HN 0.879 nan 8.380 nan 0.000 0.505 62 N N 3.181 121.818 118.700 -0.104 0.000 2.235 62 N HA 0.139 4.866 4.740 -0.021 0.000 0.209 62 N C 0.978 176.435 175.510 -0.089 0.000 1.122 62 N CA 0.376 53.343 53.050 -0.138 0.000 0.845 62 N CB -0.043 38.286 38.487 -0.264 0.000 1.004 62 N HN 0.682 nan 8.380 nan 0.000 0.499 63 G N -2.001 106.794 108.800 -0.008 0.000 2.199 63 G HA2 -0.390 3.557 3.960 -0.021 0.000 0.254 63 G HA3 -0.390 3.557 3.960 -0.021 0.000 0.254 63 G C 0.730 175.736 174.900 0.176 0.000 0.982 63 G CA 1.017 46.152 45.100 0.058 0.000 0.632 63 G HN 0.870 nan 8.290 nan 0.000 0.529 64 H N -1.493 117.658 119.070 0.136 0.000 2.800 64 H HA 0.924 5.467 4.556 -0.021 0.000 0.257 64 H C 1.347 176.839 175.328 0.274 0.000 0.967 64 H CA 2.150 58.391 56.048 0.321 0.000 1.192 64 H CB 0.459 30.416 29.762 0.325 0.000 1.441 64 H HN 2.115 nan 8.280 nan 0.000 0.461 65 A N -0.688 122.226 122.820 0.155 0.000 2.457 65 A HA 0.551 4.858 4.320 -0.021 0.000 0.305 65 A C -1.747 175.972 177.584 0.224 0.000 1.110 65 A CA -0.140 51.994 52.037 0.162 0.000 0.616 65 A CB -0.299 18.774 19.000 0.121 0.000 1.371 65 A HN 1.068 nan 8.150 nan 0.000 0.525 66 F N -0.364 119.757 119.950 0.285 0.000 2.469 66 F HA 0.856 5.358 4.527 -0.043 0.000 0.332 66 F C -0.377 175.608 175.800 0.308 0.000 1.103 66 F CA -0.433 57.645 58.000 0.131 0.000 0.979 66 F CB 1.050 40.035 39.000 -0.026 0.000 1.137 66 F HN 0.597 nan 8.300 nan 0.000 0.463 67 H N 2.066 121.182 119.070 0.077 0.000 2.495 67 H HA 0.593 5.154 4.556 0.009 0.000 0.348 67 H C -1.132 174.095 175.328 -0.168 0.000 1.113 67 H CA -1.366 54.647 56.048 -0.058 0.000 1.195 67 H CB 2.547 32.273 29.762 -0.060 0.000 1.521 67 H HN 0.557 nan 8.280 nan 0.000 0.509 68 V N 3.954 123.670 119.914 -0.330 0.000 2.364 68 V HA 0.087 4.194 4.120 -0.021 0.000 0.272 68 V C 0.080 175.975 176.094 -0.333 0.000 1.036 68 V CA -0.395 61.592 62.300 -0.522 0.000 0.880 68 V CB 0.942 32.101 31.823 -1.106 0.000 0.991 68 V HN 0.771 nan 8.190 nan 0.000 0.460 69 E N 3.951 124.018 120.200 -0.222 0.000 2.242 69 E HA 0.605 4.942 4.350 -0.021 0.000 0.275 69 E C -1.312 175.168 176.600 -0.200 0.000 1.002 69 E CA -0.408 55.946 56.400 -0.077 0.000 0.841 69 E CB 1.852 31.529 29.700 -0.038 0.000 1.109 69 E HN 0.483 nan 8.360 nan 0.000 0.394 70 F N 0.450 120.393 119.950 -0.011 0.000 2.575 70 F HA 0.175 4.689 4.527 -0.021 0.000 0.330 70 F C 0.263 176.086 175.800 0.038 0.000 1.056 70 F CA -1.088 56.925 58.000 0.021 0.000 0.964 70 F CB 1.139 40.145 39.000 0.010 0.000 1.258 70 F HN 0.304 nan 8.300 nan 0.000 0.484 71 D N 1.133 121.673 120.400 0.232 0.000 2.336 71 D HA 0.109 4.736 4.640 -0.021 0.000 0.249 71 D C -0.261 176.153 176.300 0.189 0.000 1.213 71 D CA -0.230 53.868 54.000 0.164 0.000 0.870 71 D CB 0.406 41.277 40.800 0.118 0.000 1.076 71 D HN 0.507 nan 8.370 nan 0.000 0.483 72 D N 1.270 121.797 120.400 0.210 0.000 2.643 72 D HA -0.020 4.607 4.640 -0.021 0.000 0.244 72 D C 0.592 177.052 176.300 0.268 0.000 1.257 72 D CA -0.280 53.868 54.000 0.246 0.000 0.831 72 D CB -0.337 40.721 40.800 0.431 0.000 1.043 72 D HN 0.193 nan 8.370 nan 0.000 0.488 73 S N -1.184 114.625 115.700 0.181 0.000 2.558 73 S HA 0.098 4.555 4.470 -0.021 0.000 0.217 73 S C 0.653 175.322 174.600 0.115 0.000 0.975 73 S CA -0.081 58.215 58.200 0.160 0.000 0.912 73 S CB 0.067 63.336 63.200 0.114 0.000 0.776 73 S HN 0.293 nan 8.310 nan 0.000 0.526 74 Q N -0.085 119.765 119.800 0.084 0.000 2.590 74 Q HA 0.313 4.640 4.340 -0.021 0.000 0.295 74 Q C -1.824 174.180 176.000 0.007 0.000 0.973 74 Q CA -0.908 54.920 55.803 0.042 0.000 0.768 74 Q CB 1.018 29.780 28.738 0.041 0.000 1.479 74 Q HN 0.066 nan 8.270 nan 0.000 0.419 75 D N 1.675 122.065 120.400 -0.017 0.000 2.671 75 D HA 0.053 4.680 4.640 -0.021 0.000 0.228 75 D C 0.273 176.572 176.300 -0.002 0.000 1.102 75 D CA 0.443 54.421 54.000 -0.038 0.000 1.044 75 D CB 0.379 41.149 40.800 -0.049 0.000 1.113 75 D HN 0.299 nan 8.370 nan 0.000 0.480 76 K N 0.253 120.665 120.400 0.019 0.000 2.098 76 K HA 0.099 4.407 4.320 -0.021 0.000 0.203 76 K C 0.809 177.446 176.600 0.061 0.000 1.051 76 K CA 0.536 56.850 56.287 0.045 0.000 0.957 76 K CB 0.517 33.058 32.500 0.067 0.000 0.738 76 K HN 0.104 nan 8.250 nan 0.000 0.447 77 A N 1.722 124.574 122.820 0.053 0.000 2.410 77 A HA 0.475 4.782 4.320 -0.021 0.000 0.289 77 A C -0.559 177.116 177.584 0.153 0.000 1.200 77 A CA -0.713 51.395 52.037 0.118 0.000 0.751 77 A CB 0.792 19.736 19.000 -0.093 0.000 1.161 77 A HN 0.024 nan 8.150 nan 0.000 0.459 78 V N 0.415 120.438 119.914 0.182 0.000 3.102 78 V HA 0.922 5.030 4.120 -0.021 0.000 0.312 78 V C -1.095 175.016 176.094 0.028 0.000 1.135 78 V CA -1.051 61.313 62.300 0.107 0.000 1.022 78 V CB 1.781 33.603 31.823 -0.002 0.000 1.056 78 V HN 0.991 nan 8.190 nan 0.000 0.436 79 L N 2.209 123.392 121.223 -0.068 0.000 2.362 79 L HA 0.826 5.153 4.340 -0.021 0.000 0.275 79 L C -0.351 176.415 176.870 -0.173 0.000 0.998 79 L CA 0.011 54.694 54.840 -0.261 0.000 0.820 79 L CB 1.428 43.110 42.059 -0.628 0.000 1.270 79 L HN 0.970 nan 8.230 nan 0.000 0.415 80 K N 2.750 123.043 120.400 -0.178 0.000 2.430 80 K HA 0.886 5.194 4.320 -0.021 0.000 0.268 80 K C -0.278 176.234 176.600 -0.146 0.000 1.043 80 K CA -0.639 55.579 56.287 -0.115 0.000 0.899 80 K CB 1.696 34.152 32.500 -0.073 0.000 1.472 80 K HN 0.904 nan 8.250 nan 0.000 0.451 81 G N -0.038 108.702 108.800 -0.100 0.000 2.598 81 G HA2 0.069 4.016 3.960 -0.021 0.000 0.244 81 G HA3 0.069 4.016 3.960 -0.021 0.000 0.244 81 G C 0.491 175.320 174.900 -0.117 0.000 1.302 81 G CA 0.055 45.103 45.100 -0.088 0.000 0.903 81 G HN 1.329 nan 8.290 nan 0.000 0.575 82 G N -0.839 107.921 108.800 -0.067 0.000 2.583 82 G HA2 -0.043 3.904 3.960 -0.021 0.000 0.292 82 G HA3 -0.043 3.904 3.960 -0.021 0.000 0.292 82 G C -0.404 174.490 174.900 -0.010 0.000 1.203 82 G CA 1.655 46.731 45.100 -0.041 0.000 0.987 82 G HN 1.619 nan 8.290 nan 0.000 0.554 83 P HA 0.286 nan 4.420 nan 0.000 0.262 83 P C 0.610 177.873 177.300 -0.061 0.000 1.304 83 P CA 0.124 63.214 63.100 -0.017 0.000 0.859 83 P CB 0.011 31.720 31.700 0.015 0.000 1.310 84 L N 0.463 121.615 121.223 -0.119 0.000 2.375 84 L HA 0.375 4.702 4.340 -0.021 0.000 0.271 84 L C 0.310 177.186 176.870 0.010 0.000 1.107 84 L CA -0.251 54.529 54.840 -0.099 0.000 0.806 84 L CB 0.483 42.387 42.059 -0.257 0.000 1.146 84 L HN -0.230 nan 8.230 nan 0.000 0.447 85 D N 2.401 122.859 120.400 0.097 0.000 2.440 85 D HA 0.545 5.173 4.640 -0.021 0.000 0.239 85 D C 0.330 176.693 176.300 0.105 0.000 1.084 85 D CA 0.327 54.371 54.000 0.074 0.000 0.843 85 D CB 1.888 42.719 40.800 0.052 0.000 1.097 85 D HN 0.782 nan 8.370 nan 0.000 0.531 86 G N 1.905 110.738 108.800 0.054 0.000 2.549 86 G HA2 -0.133 3.814 3.960 -0.021 0.000 0.404 86 G HA3 -0.133 3.814 3.960 -0.021 0.000 0.404 86 G C -0.604 174.324 174.900 0.048 0.000 1.292 86 G CA -0.942 44.158 45.100 0.001 0.000 0.935 86 G HN 0.366 nan 8.290 nan 0.000 0.512 87 T N 0.714 115.230 114.554 -0.064 0.000 2.824 87 T HA 0.633 4.970 4.350 -0.021 0.000 0.280 87 T C -1.108 173.503 174.700 -0.149 0.000 0.995 87 T CA 0.021 62.095 62.100 -0.044 0.000 1.009 87 T CB 1.218 70.025 68.868 -0.101 0.000 0.955 87 T HN 0.493 nan 8.240 nan 0.000 0.452 88 Y N 1.709 121.902 120.300 -0.179 0.000 2.341 88 Y HA 0.469 5.005 4.550 -0.023 0.000 0.338 88 Y C 0.770 176.552 175.900 -0.197 0.000 0.965 88 Y CA -1.107 56.880 58.100 -0.188 0.000 1.108 88 Y CB 1.246 39.627 38.460 -0.131 0.000 1.180 88 Y HN 0.359 nan 8.280 nan 0.000 0.458 89 R N 2.660 122.960 120.500 -0.333 0.000 2.297 89 R HA 0.384 4.711 4.340 -0.021 0.000 0.308 89 R C -0.920 175.280 176.300 -0.168 0.000 1.029 89 R CA -1.127 54.767 56.100 -0.343 0.000 0.929 89 R CB 1.215 31.077 30.300 -0.731 0.000 1.046 89 R HN 0.547 nan 8.270 nan 0.000 0.461 90 L N 4.246 125.434 121.223 -0.058 0.000 2.410 90 L HA 0.094 4.421 4.340 -0.021 0.000 0.273 90 L C 0.525 177.308 176.870 -0.146 0.000 1.144 90 L CA 0.828 55.479 54.840 -0.315 0.000 0.863 90 L CB 0.523 42.259 42.059 -0.539 0.000 1.140 90 L HN 0.808 nan 8.230 nan 0.000 0.463 91 I N 2.416 122.958 120.570 -0.047 0.000 3.718 91 I HA 0.196 4.353 4.170 -0.021 0.000 0.297 91 I C -0.328 175.860 176.117 0.120 0.000 1.220 91 I CA 0.042 61.418 61.300 0.127 0.000 1.381 91 I CB 0.291 38.412 38.000 0.202 0.000 1.238 91 I HN 0.896 nan 8.210 nan 0.000 0.448 92 Q N 0.505 120.325 119.800 0.033 0.000 2.702 92 Q HA 0.404 4.731 4.340 -0.021 0.000 0.289 92 Q C -1.285 174.748 176.000 0.055 0.000 0.923 92 Q CA -0.798 55.057 55.803 0.086 0.000 0.787 92 Q CB 1.435 30.166 28.738 -0.012 0.000 1.476 92 Q HN 0.160 nan 8.270 nan 0.000 0.402 93 F N -1.164 118.804 119.950 0.031 0.000 2.599 93 F HA 0.918 5.436 4.527 -0.014 0.000 0.311 93 F C -1.020 174.658 175.800 -0.204 0.000 1.076 93 F CA -0.593 57.317 58.000 -0.151 0.000 0.937 93 F CB 1.936 40.847 39.000 -0.148 0.000 1.282 93 F HN 0.888 nan 8.300 nan 0.000 0.460 94 H N -0.344 118.667 119.070 -0.098 0.000 2.960 94 H HA 0.647 5.194 4.556 -0.016 0.000 0.323 94 H C -2.264 172.796 175.328 -0.446 0.000 1.326 94 H CA -1.101 54.761 56.048 -0.311 0.000 1.124 94 H CB 1.758 31.226 29.762 -0.491 0.000 1.853 94 H HN 0.651 nan 8.280 nan 0.000 0.536 95 F N -0.275 119.491 119.950 -0.305 0.000 2.631 95 F HA 0.497 5.007 4.527 -0.028 0.000 0.328 95 F C 0.021 175.724 175.800 -0.161 0.000 1.067 95 F CA -0.677 57.225 58.000 -0.163 0.000 0.969 95 F CB 1.734 40.779 39.000 0.076 0.000 1.332 95 F HN 0.432 nan 8.300 nan 0.000 0.490 96 H N 0.176 119.553 119.070 0.512 0.000 2.689 96 H HA 0.320 4.864 4.556 -0.021 0.000 0.346 96 H C -1.508 174.115 175.328 0.491 0.000 1.037 96 H CA -0.992 55.234 56.048 0.297 0.000 1.234 96 H CB 1.661 31.556 29.762 0.223 0.000 1.572 96 H HN 0.805 nan 8.280 nan 0.000 0.524 97 W N 1.931 123.470 121.300 0.399 0.000 3.038 97 W HA 0.736 5.372 4.660 -0.040 0.000 0.347 97 W C -0.582 176.143 176.519 0.344 0.000 1.219 97 W CA -1.378 56.169 57.345 0.336 0.000 1.142 97 W CB 0.548 30.234 29.460 0.375 0.000 1.484 97 W HN 0.666 nan 8.180 nan 0.000 0.586 98 G N -0.291 108.800 108.800 0.484 0.000 2.705 98 G HA2 0.423 4.370 3.960 -0.021 0.000 0.299 98 G HA3 0.423 4.370 3.960 -0.021 0.000 0.299 98 G C 0.201 175.339 174.900 0.397 0.000 1.315 98 G CA -0.418 44.922 45.100 0.400 0.000 1.045 98 G HN 0.893 nan 8.290 nan 0.000 0.517 99 S N -1.522 114.365 115.700 0.312 0.000 2.501 99 S HA 0.298 4.755 4.470 -0.021 0.000 0.220 99 S C 0.651 175.361 174.600 0.183 0.000 0.997 99 S CA 0.062 58.409 58.200 0.244 0.000 0.919 99 S CB -0.293 63.029 63.200 0.204 0.000 0.778 99 S HN 0.312 nan 8.310 nan 0.000 0.523 100 L N 0.649 121.973 121.223 0.168 0.000 2.376 100 L HA 0.495 4.823 4.340 -0.021 0.000 0.258 100 L C -0.112 176.814 176.870 0.093 0.000 1.013 100 L CA -0.941 53.965 54.840 0.110 0.000 0.822 100 L CB 1.504 43.617 42.059 0.089 0.000 1.388 100 L HN -0.185 nan 8.230 nan 0.000 0.413 101 D N 1.157 121.592 120.400 0.058 0.000 2.309 101 D HA -0.082 4.545 4.640 -0.021 0.000 0.212 101 D C 1.718 178.027 176.300 0.015 0.000 0.968 101 D CA 1.236 55.261 54.000 0.042 0.000 0.882 101 D CB 0.088 40.901 40.800 0.022 0.000 0.918 101 D HN 0.827 nan 8.370 nan 0.000 0.503 102 G N -0.009 108.792 108.800 0.002 0.000 2.848 102 G HA2 -0.042 3.905 3.960 -0.021 0.000 0.208 102 G HA3 -0.042 3.905 3.960 -0.021 0.000 0.208 102 G C 0.524 175.375 174.900 -0.082 0.000 1.152 102 G CA 0.066 45.142 45.100 -0.041 0.000 0.789 102 G HN 0.373 nan 8.290 nan 0.000 0.531 103 Q N -3.466 116.293 119.800 -0.070 0.000 2.590 103 Q HA 0.619 4.946 4.340 -0.021 0.000 0.295 103 Q C 0.116 175.985 176.000 -0.218 0.000 0.973 103 Q CA -0.545 55.126 55.803 -0.220 0.000 0.768 103 Q CB 1.566 30.207 28.738 -0.162 0.000 1.479 103 Q HN 0.341 nan 8.270 nan 0.000 0.419 104 G N 0.480 108.916 108.800 -0.606 0.000 3.211 104 G HA2 -0.164 3.784 3.960 -0.021 0.000 0.202 104 G HA3 -0.164 3.784 3.960 -0.021 0.000 0.202 104 G C 0.074 174.836 174.900 -0.231 0.000 1.035 104 G CA 0.078 44.979 45.100 -0.332 0.000 0.846 104 G HN 1.107 nan 8.290 nan 0.000 0.464 105 S N 0.520 116.137 115.700 -0.139 0.000 2.603 105 S HA 0.600 5.057 4.470 -0.021 0.000 0.268 105 S C 0.839 175.452 174.600 0.022 0.000 1.317 105 S CA 0.602 58.883 58.200 0.135 0.000 1.012 105 S CB 2.062 65.494 63.200 0.387 0.000 0.926 105 S HN 0.375 nan 8.310 nan 0.000 0.539 106 E N 0.653 120.975 120.200 0.202 0.000 2.079 106 E HA 0.037 4.374 4.350 -0.021 0.000 0.191 106 E C -0.090 176.531 176.600 0.035 0.000 0.961 106 E CA 0.494 56.962 56.400 0.114 0.000 0.823 106 E CB -0.191 29.546 29.700 0.063 0.000 0.789 106 E HN 0.768 nan 8.360 nan 0.000 0.459 107 H N 0.641 119.844 119.070 0.221 0.000 2.615 107 H HA 0.152 4.694 4.556 -0.022 0.000 0.363 107 H C 0.071 175.554 175.328 0.257 0.000 1.148 107 H CA 0.442 56.618 56.048 0.213 0.000 1.401 107 H CB 0.972 30.906 29.762 0.287 0.000 1.461 107 H HN 0.026 nan 8.280 nan 0.000 0.588 108 T N -1.172 113.502 114.554 0.199 0.000 2.916 108 T HA 0.608 4.945 4.350 -0.021 0.000 0.292 108 T C -0.918 173.758 174.700 -0.039 0.000 1.055 108 T CA -1.018 61.092 62.100 0.016 0.000 1.009 108 T CB 1.213 70.043 68.868 -0.063 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.406 122.239 119.914 -0.135 0.000 2.376 109 V HA 0.362 4.469 4.120 -0.021 0.000 0.287 109 V C -0.478 175.529 176.094 -0.145 0.000 1.015 109 V CA -0.636 61.563 62.300 -0.169 0.000 0.834 109 V CB 0.719 32.471 31.823 -0.119 0.000 1.001 109 V HN 1.119 nan 8.190 nan 0.000 0.428 110 D N 4.891 125.209 120.400 -0.137 0.000 2.708 110 D HA -0.175 4.452 4.640 -0.021 0.000 0.236 110 D C 1.052 177.302 176.300 -0.084 0.000 1.146 110 D CA 0.922 54.872 54.000 -0.083 0.000 0.662 110 D CB -0.429 40.346 40.800 -0.041 0.000 1.059 110 D HN 0.838 nan 8.370 nan 0.000 0.428 111 K N -2.783 117.559 120.400 -0.097 0.000 3.547 111 K HA -0.267 4.040 4.320 -0.021 0.000 0.309 111 K C 0.581 177.100 176.600 -0.135 0.000 1.324 111 K CA 1.386 57.615 56.287 -0.096 0.000 0.988 111 K CB -1.374 31.083 32.500 -0.070 0.000 1.261 111 K HN 0.593 nan 8.250 nan 0.000 0.444 112 K N 2.363 122.654 120.400 -0.181 0.000 2.322 112 K HA 0.153 4.461 4.320 -0.021 0.000 0.283 112 K C -0.367 176.015 176.600 -0.363 0.000 1.042 112 K CA 0.019 56.136 56.287 -0.283 0.000 0.958 112 K CB 0.585 32.872 32.500 -0.354 0.000 0.984 112 K HN -0.016 nan 8.250 nan 0.000 0.473 113 K N 3.150 123.329 120.400 -0.368 0.000 2.138 113 K HA 0.233 4.540 4.320 -0.021 0.000 0.263 113 K C -0.992 175.345 176.600 -0.438 0.000 0.965 113 K CA -0.690 55.397 56.287 -0.334 0.000 0.868 113 K CB 1.022 33.344 32.500 -0.296 0.000 1.083 113 K HN 0.397 nan 8.250 nan 0.000 0.443 114 Y N -0.382 119.812 120.300 -0.177 0.000 2.568 114 Y HA 0.243 4.780 4.550 -0.022 0.000 0.327 114 Y C 1.244 177.134 175.900 -0.018 0.000 1.163 114 Y CA -0.337 57.714 58.100 -0.081 0.000 1.219 114 Y CB 1.390 39.836 38.460 -0.022 0.000 1.308 114 Y HN 0.745 nan 8.280 nan 0.000 0.503 115 A N 0.907 123.858 122.820 0.217 0.000 2.015 115 A HA 0.359 4.666 4.320 -0.021 0.000 0.219 115 A C 0.742 178.474 177.584 0.246 0.000 1.163 115 A CA 1.681 53.816 52.037 0.164 0.000 0.646 115 A CB -0.522 18.557 19.000 0.132 0.000 0.806 115 A HN 0.778 nan 8.150 nan 0.000 0.448 116 A N -1.819 121.198 122.820 0.329 0.000 2.540 116 A HA 0.655 4.962 4.320 -0.021 0.000 0.291 116 A C -1.062 176.789 177.584 0.445 0.000 1.083 116 A CA -0.226 52.071 52.037 0.433 0.000 0.650 116 A CB 0.654 19.965 19.000 0.517 0.000 1.292 116 A HN 0.215 nan 8.150 nan 0.000 0.435 117 E N -0.029 120.436 120.200 0.442 0.000 2.290 117 E HA 0.514 4.851 4.350 -0.021 0.000 0.274 117 E C -2.003 174.642 176.600 0.075 0.000 0.889 117 E CA -0.646 55.919 56.400 0.275 0.000 0.760 117 E CB 1.779 31.642 29.700 0.271 0.000 1.206 117 E HN 0.775 nan 8.360 nan 0.000 0.419 118 L N 4.597 125.785 121.223 -0.058 0.000 2.289 118 L HA 0.431 4.758 4.340 -0.021 0.000 0.285 118 L C -1.481 175.243 176.870 -0.243 0.000 1.049 118 L CA -0.074 54.512 54.840 -0.423 0.000 0.804 118 L CB 0.972 42.768 42.059 -0.440 0.000 1.195 118 L HN 0.628 nan 8.230 nan 0.000 0.428 119 H N 5.517 124.334 119.070 -0.422 0.000 2.646 119 H HA 0.473 5.016 4.556 -0.022 0.000 0.328 119 H C -1.064 174.077 175.328 -0.312 0.000 0.998 119 H CA -0.840 55.035 56.048 -0.288 0.000 1.225 119 H CB 1.479 31.053 29.762 -0.314 0.000 1.457 119 H HN 0.501 nan 8.280 nan 0.000 0.505 120 L N 4.645 125.853 121.223 -0.025 0.000 2.262 120 L HA 0.270 4.597 4.340 -0.021 0.000 0.288 120 L C -0.473 176.335 176.870 -0.103 0.000 1.035 120 L CA -0.716 54.087 54.840 -0.060 0.000 0.820 120 L CB 1.206 43.279 42.059 0.024 0.000 1.204 120 L HN 0.368 nan 8.230 nan 0.000 0.424 121 V N 2.896 122.712 119.914 -0.162 0.000 2.407 121 V HA 0.343 4.450 4.120 -0.021 0.000 0.278 121 V C -0.452 175.546 176.094 -0.162 0.000 1.037 121 V CA -0.603 61.662 62.300 -0.058 0.000 0.900 121 V CB 0.782 32.652 31.823 0.078 0.000 0.983 121 V HN 0.625 nan 8.190 nan 0.000 0.459 122 H N 3.439 122.588 119.070 0.131 0.000 2.690 122 H HA 0.652 5.197 4.556 -0.019 0.000 0.368 122 H C -0.714 174.850 175.328 0.393 0.000 1.150 122 H CA -0.708 55.449 56.048 0.182 0.000 1.174 122 H CB 1.587 31.409 29.762 0.101 0.000 1.684 122 H HN 0.781 nan 8.280 nan 0.000 0.538 123 W N 1.030 122.557 121.300 0.377 0.000 2.761 123 W HA 0.428 5.075 4.660 -0.022 0.000 0.340 123 W C -0.673 175.842 176.519 -0.007 0.000 1.072 123 W CA -0.926 56.579 57.345 0.266 0.000 1.215 123 W CB 0.959 30.588 29.460 0.281 0.000 1.420 123 W HN 0.452 nan 8.180 nan 0.000 0.519 124 N N 3.132 121.794 118.700 -0.063 0.000 2.438 124 N HA -0.010 4.717 4.740 -0.021 0.000 0.267 124 N C 0.651 176.068 175.510 -0.156 0.000 1.222 124 N CA 0.581 53.237 53.050 -0.656 0.000 0.930 124 N CB 0.845 39.013 38.487 -0.532 0.000 1.083 124 N HN 0.536 nan 8.380 nan 0.000 0.476 128 Y N 0.914 121.266 120.300 0.087 0.000 2.466 128 Y HA 0.289 4.826 4.550 -0.022 0.000 0.272 128 Y C 1.647 177.592 175.900 0.075 0.000 1.169 128 Y CA 0.865 59.005 58.100 0.066 0.000 1.285 128 Y CB 0.744 39.220 38.460 0.027 0.000 1.078 128 Y HN 0.443 nan 8.280 nan 0.000 0.523 129 G N 0.676 109.646 108.800 0.283 0.000 2.609 129 G HA2 -0.368 3.579 3.960 -0.021 0.000 0.235 129 G HA3 -0.368 3.579 3.960 -0.021 0.000 0.235 129 G C -0.045 174.887 174.900 0.052 0.000 1.177 129 G CA 0.825 46.054 45.100 0.214 0.000 0.707 129 G HN 0.533 nan 8.290 nan 0.000 0.513 130 D N -2.243 117.979 120.400 -0.297 0.000 2.599 130 D HA 0.547 5.174 4.640 -0.021 0.000 0.252 130 D C 0.512 176.240 176.300 -0.954 0.000 1.232 130 D CA -0.271 53.228 54.000 -0.835 0.000 0.819 130 D CB -0.014 40.576 40.800 -0.351 0.000 1.401 130 D HN 0.258 nan 8.370 nan 0.000 0.429 131 F N 1.234 120.386 119.950 -1.329 0.000 2.091 131 F HA 0.024 4.540 4.527 -0.018 0.000 0.299 131 F C 2.185 177.759 175.800 -0.377 0.000 1.103 131 F CA 2.576 60.068 58.000 -0.846 0.000 1.228 131 F CB -0.506 38.118 39.000 -0.627 0.000 0.984 131 F HN 0.546 nan 8.300 nan 0.000 0.477 132 G N 0.346 108.996 108.800 -0.250 0.000 2.442 132 G HA2 -0.257 3.690 3.960 -0.021 0.000 0.219 132 G HA3 -0.257 3.690 3.960 -0.021 0.000 0.219 132 G C 1.755 176.493 174.900 -0.270 0.000 1.141 132 G CA 0.870 45.836 45.100 -0.223 0.000 0.763 132 G HN 0.221 nan 8.290 nan 0.000 0.554 133 K N 0.803 121.056 120.400 -0.244 0.000 2.116 133 K HA 0.195 4.502 4.320 -0.021 0.000 0.203 133 K C 2.857 179.272 176.600 -0.308 0.000 1.052 133 K CA 0.975 57.138 56.287 -0.207 0.000 0.952 133 K CB -0.730 31.711 32.500 -0.098 0.000 0.729 133 K HN 0.254 nan 8.250 nan 0.000 0.446 134 A N 1.688 124.333 122.820 -0.292 0.000 1.933 134 A HA -0.134 4.173 4.320 -0.021 0.000 0.218 134 A C 2.268 179.634 177.584 -0.363 0.000 1.175 134 A CA 1.950 53.827 52.037 -0.268 0.000 0.628 134 A CB -0.852 18.148 19.000 0.001 0.000 0.814 134 A HN 0.158 nan 8.150 nan 0.000 0.444 135 V N -2.615 117.019 119.914 -0.467 0.000 3.078 135 V HA -0.165 3.943 4.120 -0.021 0.000 0.265 135 V C 1.510 177.444 176.094 -0.267 0.000 1.122 135 V CA 1.917 63.982 62.300 -0.391 0.000 1.141 135 V CB -1.056 30.480 31.823 -0.480 0.000 0.735 135 V HN 0.639 nan 8.190 nan 0.000 0.498 136 Q N -0.054 119.575 119.800 -0.285 0.000 2.320 136 Q HA 0.226 4.553 4.340 -0.021 0.000 0.201 136 Q C 0.013 175.865 176.000 -0.246 0.000 0.910 136 Q CA 0.033 55.702 55.803 -0.223 0.000 0.946 136 Q CB 0.334 28.953 28.738 -0.199 0.000 1.062 136 Q HN 0.632 nan 8.270 nan 0.000 0.503 137 Q N 0.346 119.952 119.800 -0.323 0.000 2.345 137 Q HA 0.211 4.538 4.340 -0.021 0.000 0.268 137 Q C -1.910 174.008 176.000 -0.138 0.000 1.054 137 Q CA -2.226 53.389 55.803 -0.314 0.000 0.835 137 Q CB 1.364 29.672 28.738 -0.716 0.000 1.339 137 Q HN -0.082 nan 8.270 nan 0.000 0.447 138 P HA -0.122 nan 4.420 nan 0.000 0.225 138 P C 0.064 177.391 177.300 0.046 0.000 1.148 138 P CA 1.233 64.336 63.100 0.004 0.000 0.779 138 P CB 0.438 32.151 31.700 0.022 0.000 0.780 139 D N -1.561 118.898 120.400 0.099 0.000 2.696 139 D HA 0.140 4.768 4.640 -0.021 0.000 0.269 139 D C 1.484 177.968 176.300 0.306 0.000 1.319 139 D CA -0.497 53.617 54.000 0.191 0.000 0.826 139 D CB -0.823 40.106 40.800 0.214 0.000 1.086 139 D HN -0.002 nan 8.370 nan 0.000 0.481 140 G N 0.283 109.189 108.800 0.177 0.000 2.430 140 G HA2 0.138 4.085 3.960 -0.021 0.000 0.216 140 G HA3 0.138 4.085 3.960 -0.021 0.000 0.216 140 G C 0.672 175.749 174.900 0.295 0.000 1.146 140 G CA 0.330 45.545 45.100 0.192 0.000 0.793 140 G HN 0.282 nan 8.290 nan 0.000 0.537 141 L N -0.441 120.929 121.223 0.244 0.000 2.323 141 L HA 0.751 5.078 4.340 -0.021 0.000 0.265 141 L C -0.697 176.237 176.870 0.107 0.000 1.012 141 L CA -1.178 53.822 54.840 0.266 0.000 0.820 141 L CB 2.468 44.585 42.059 0.098 0.000 1.334 141 L HN 0.018 nan 8.230 nan 0.000 0.427 142 A N 1.779 124.612 122.820 0.021 0.000 2.457 142 A HA 0.685 4.992 4.320 -0.021 0.000 0.283 142 A C -1.082 176.363 177.584 -0.231 0.000 1.166 142 A CA -0.394 51.447 52.037 -0.328 0.000 0.740 142 A CB 1.246 19.785 19.000 -0.769 0.000 1.181 142 A HN 0.322 nan 8.150 nan 0.000 0.446 143 V N 3.189 122.808 119.914 -0.491 0.000 2.398 143 V HA 0.403 4.510 4.120 -0.021 0.000 0.286 143 V C -0.344 175.552 176.094 -0.329 0.000 1.026 143 V CA -0.582 61.432 62.300 -0.477 0.000 0.868 143 V CB 1.423 32.575 31.823 -1.119 0.000 0.982 143 V HN 0.792 nan 8.190 nan 0.000 0.443 144 L N 5.032 126.209 121.223 -0.077 0.000 2.260 144 L HA 0.774 5.102 4.340 -0.021 0.000 0.289 144 L C 0.556 177.473 176.870 0.078 0.000 1.057 144 L CA 0.367 55.196 54.840 -0.019 0.000 0.811 144 L CB 0.799 42.876 42.059 0.030 0.000 1.184 144 L HN 0.719 nan 8.230 nan 0.000 0.429 145 G N 6.451 115.327 108.800 0.128 0.000 2.372 145 G HA2 0.634 4.581 3.960 -0.021 0.000 0.323 145 G HA3 0.634 4.581 3.960 -0.021 0.000 0.323 145 G C -0.917 173.923 174.900 -0.100 0.000 1.152 145 G CA -0.421 44.783 45.100 0.173 0.000 0.906 145 G HN 0.585 nan 8.290 nan 0.000 0.460 146 I N 1.681 122.172 120.570 -0.130 0.000 2.466 146 I HA 0.336 4.493 4.170 -0.021 0.000 0.289 146 I C -0.809 175.199 176.117 -0.183 0.000 1.026 146 I CA -0.695 60.495 61.300 -0.183 0.000 1.078 146 I CB 2.108 40.069 38.000 -0.067 0.000 1.249 146 I HN 0.243 nan 8.210 nan 0.000 0.429 147 F N 5.847 125.768 119.950 -0.049 0.000 2.389 147 F HA 0.428 4.942 4.527 -0.022 0.000 0.337 147 F C -0.072 175.665 175.800 -0.105 0.000 1.112 147 F CA -0.452 57.441 58.000 -0.179 0.000 1.192 147 F CB 0.708 39.256 39.000 -0.753 0.000 1.185 147 F HN 0.142 nan 8.300 nan 0.000 0.552 148 L N 3.195 124.563 121.223 0.241 0.000 2.341 148 L HA 0.457 4.784 4.340 -0.021 0.000 0.278 148 L C -0.382 176.634 176.870 0.243 0.000 1.005 148 L CA -0.694 54.273 54.840 0.212 0.000 0.818 148 L CB 1.746 43.953 42.059 0.247 0.000 1.259 148 L HN 0.600 nan 8.230 nan 0.000 0.418 149 K N 1.950 122.470 120.400 0.199 0.000 2.267 149 K HA 0.809 5.116 4.320 -0.021 0.000 0.246 149 K C -1.199 175.467 176.600 0.109 0.000 0.954 149 K CA -0.915 55.503 56.287 0.218 0.000 0.824 149 K CB 2.045 34.700 32.500 0.259 0.000 1.167 149 K HN 0.167 nan 8.250 nan 0.000 0.431 150 V N 1.852 121.811 119.914 0.075 0.000 2.461 150 V HA 0.493 4.600 4.120 -0.021 0.000 0.275 150 V C 0.589 176.698 176.094 0.024 0.000 1.047 150 V CA 0.735 63.051 62.300 0.027 0.000 0.955 150 V CB 0.347 32.175 31.823 0.009 0.000 0.988 150 V HN 1.114 nan 8.190 nan 0.000 0.471 151 G N 3.576 112.383 108.800 0.012 0.000 2.927 151 G HA2 0.189 4.136 3.960 -0.021 0.000 0.111 151 G HA3 0.189 4.136 3.960 -0.021 0.000 0.111 151 G C -0.267 174.635 174.900 0.003 0.000 1.198 151 G CA -0.123 44.984 45.100 0.012 0.000 1.382 151 G HN 0.545 nan 8.290 nan 0.000 0.663 152 S N 0.841 116.546 115.700 0.008 0.000 2.592 152 S HA 0.610 5.067 4.470 -0.021 0.000 0.271 152 S C 0.703 175.304 174.600 0.001 0.000 1.326 152 S CA 0.223 58.426 58.200 0.004 0.000 1.024 152 S CB 1.248 64.454 63.200 0.009 0.000 0.921 152 S HN 1.173 nan 8.310 nan 0.000 0.527 153 A N 1.841 124.659 122.820 -0.003 0.000 2.425 153 A HA 0.435 4.742 4.320 -0.021 0.000 0.242 153 A C 0.151 177.742 177.584 0.012 0.000 1.077 153 A CA -0.147 51.887 52.037 -0.006 0.000 0.781 153 A CB 0.069 19.064 19.000 -0.008 0.000 1.020 153 A HN 0.559 nan 8.150 nan 0.000 0.494 154 K N 2.317 122.729 120.400 0.020 0.000 2.347 154 K HA 0.462 4.769 4.320 -0.021 0.000 0.262 154 K C -2.335 174.302 176.600 0.061 0.000 1.052 154 K CA -2.247 54.068 56.287 0.046 0.000 0.946 154 K CB 1.096 33.636 32.500 0.068 0.000 1.220 154 K HN 0.273 nan 8.250 nan 0.000 0.450 155 P HA -0.146 nan 4.420 nan 0.000 0.216 155 P C 0.901 178.259 177.300 0.096 0.000 1.153 155 P CA 1.304 64.440 63.100 0.060 0.000 0.858 155 P CB 0.257 31.982 31.700 0.041 0.000 0.789 156 G N -0.915 107.946 108.800 0.102 0.000 2.535 156 G HA2 -0.184 3.763 3.960 -0.021 0.000 0.218 156 G HA3 -0.184 3.763 3.960 -0.021 0.000 0.218 156 G C 1.268 176.346 174.900 0.297 0.000 1.122 156 G CA 0.226 45.410 45.100 0.141 0.000 0.769 156 G HN 0.260 nan 8.290 nan 0.000 0.549 157 L N -0.641 120.741 121.223 0.265 0.000 2.513 157 L HA 0.345 4.672 4.340 -0.021 0.000 0.222 157 L C 2.431 179.458 176.870 0.262 0.000 1.096 157 L CA 0.824 55.860 54.840 0.326 0.000 0.857 157 L CB 0.140 42.337 42.059 0.231 0.000 1.026 157 L HN 0.137 nan 8.230 nan 0.000 0.469 158 Q N 0.473 120.388 119.800 0.192 0.000 2.152 158 Q HA -0.243 4.084 4.340 -0.021 0.000 0.206 158 Q C 2.044 178.147 176.000 0.172 0.000 0.985 158 Q CA 1.931 57.816 55.803 0.136 0.000 0.863 158 Q CB -0.100 28.695 28.738 0.095 0.000 0.904 158 Q HN 0.472 nan 8.270 nan 0.000 0.422 159 K N -1.071 119.493 120.400 0.274 0.000 2.147 159 K HA -0.102 4.206 4.320 -0.021 0.000 0.205 159 K C 1.925 178.733 176.600 0.346 0.000 1.049 159 K CA 1.329 57.806 56.287 0.317 0.000 0.936 159 K CB -0.021 32.731 32.500 0.419 0.000 0.722 159 K HN 0.089 nan 8.250 nan 0.000 0.446 160 V N 1.153 121.237 119.914 0.283 0.000 2.323 160 V HA -0.200 3.907 4.120 -0.021 0.000 0.244 160 V C 2.349 178.368 176.094 -0.126 0.000 1.041 160 V CA 1.716 64.024 62.300 0.013 0.000 1.025 160 V CB -0.336 31.519 31.823 0.052 0.000 0.656 160 V HN 0.220 nan 8.190 nan 0.000 0.451 161 V N -1.543 118.365 119.914 -0.010 0.000 2.490 161 V HA -0.212 3.895 4.120 -0.021 0.000 0.250 161 V C 1.987 178.031 176.094 -0.082 0.000 1.061 161 V CA 2.263 64.529 62.300 -0.056 0.000 1.064 161 V CB -0.908 30.908 31.823 -0.012 0.000 0.670 161 V HN 0.451 nan 8.190 nan 0.000 0.461 162 D N 0.997 121.383 120.400 -0.022 0.000 2.310 162 D HA -0.055 4.572 4.640 -0.021 0.000 0.212 162 D C 2.038 178.313 176.300 -0.042 0.000 0.965 162 D CA 1.760 55.750 54.000 -0.016 0.000 0.879 162 D CB 0.269 41.088 40.800 0.032 0.000 0.921 162 D HN 0.680 nan 8.370 nan 0.000 0.510 163 V N -2.020 117.845 119.914 -0.082 0.000 3.650 163 V HA 0.124 4.231 4.120 -0.021 0.000 0.271 163 V C 2.107 178.067 176.094 -0.223 0.000 1.281 163 V CA 0.137 62.367 62.300 -0.117 0.000 1.120 163 V CB -0.564 31.200 31.823 -0.099 0.000 0.856 163 V HN 0.023 nan 8.190 nan 0.000 0.443 164 L N 0.211 121.259 121.223 -0.292 0.000 2.127 164 L HA -0.125 4.202 4.340 -0.021 0.000 0.211 164 L C 2.443 179.188 176.870 -0.208 0.000 1.089 164 L CA 1.884 56.516 54.840 -0.347 0.000 0.757 164 L CB -0.803 41.019 42.059 -0.395 0.000 0.899 164 L HN 0.350 nan 8.230 nan 0.000 0.434 165 D N -0.162 120.153 120.400 -0.142 0.000 2.218 165 D HA -0.146 4.481 4.640 -0.021 0.000 0.204 165 D C 2.256 178.506 176.300 -0.083 0.000 0.976 165 D CA 1.774 55.718 54.000 -0.093 0.000 0.853 165 D CB 0.078 40.839 40.800 -0.065 0.000 0.939 165 D HN 0.420 nan 8.370 nan 0.000 0.481 166 S N 0.499 116.142 115.700 -0.095 0.000 2.527 166 S HA -0.034 4.424 4.470 -0.021 0.000 0.222 166 S C 1.513 176.062 174.600 -0.085 0.000 0.985 166 S CA -0.104 58.051 58.200 -0.076 0.000 0.921 166 S CB -0.419 62.742 63.200 -0.065 0.000 0.772 166 S HN 0.434 nan 8.310 nan 0.000 0.529 167 I N -2.341 118.160 120.570 -0.115 0.000 3.083 167 I HA 0.502 4.660 4.170 -0.021 0.000 0.336 167 I C 0.961 177.026 176.117 -0.086 0.000 1.497 167 I CA -0.776 60.463 61.300 -0.103 0.000 0.936 167 I CB 0.480 38.398 38.000 -0.137 0.000 1.671 167 I HN -0.049 nan 8.210 nan 0.000 0.535 168 K N 1.806 122.165 120.400 -0.068 0.000 2.063 168 K HA -0.064 4.243 4.320 -0.021 0.000 0.208 168 K C 0.853 177.441 176.600 -0.021 0.000 1.048 168 K CA 1.970 58.228 56.287 -0.047 0.000 0.928 168 K CB 0.055 32.533 32.500 -0.037 0.000 0.713 168 K HN 0.701 nan 8.250 nan 0.000 0.442 169 T N -1.217 113.328 114.554 -0.016 0.000 2.945 169 T HA 0.226 4.563 4.350 -0.021 0.000 0.286 169 T C -0.492 174.208 174.700 0.000 0.000 1.025 169 T CA -1.076 61.024 62.100 0.001 0.000 1.039 169 T CB 1.776 70.645 68.868 0.002 0.000 1.068 169 T HN 0.108 nan 8.240 nan 0.000 0.497 170 K N 0.231 120.639 120.400 0.014 0.000 2.484 170 K HA 0.309 4.617 4.320 -0.021 0.000 0.280 170 K C 1.391 177.981 176.600 -0.017 0.000 1.013 170 K CA 1.219 57.508 56.287 0.002 0.000 1.029 170 K CB -0.665 31.840 32.500 0.009 0.000 0.902 170 K HN 1.082 nan 8.250 nan 0.000 0.481 171 G N 3.114 111.896 108.800 -0.031 0.000 2.254 171 G HA2 -0.197 3.750 3.960 -0.021 0.000 0.225 171 G HA3 -0.197 3.750 3.960 -0.021 0.000 0.225 171 G C -0.345 174.533 174.900 -0.035 0.000 1.003 171 G CA -0.262 44.816 45.100 -0.035 0.000 0.622 171 G HN 0.544 nan 8.290 nan 0.000 0.507 172 K N 1.644 122.024 120.400 -0.034 0.000 2.326 172 K HA 0.574 4.881 4.320 -0.021 0.000 0.275 172 K C 0.523 177.093 176.600 -0.050 0.000 1.018 172 K CA 0.730 56.993 56.287 -0.039 0.000 0.962 172 K CB 1.391 33.866 32.500 -0.041 0.000 0.953 172 K HN 0.904 nan 8.250 nan 0.000 0.475 173 S N -0.306 115.365 115.700 -0.049 0.000 2.618 173 S HA 0.874 5.331 4.470 -0.021 0.000 0.277 173 S C -1.237 173.333 174.600 -0.050 0.000 1.138 173 S CA -0.883 57.283 58.200 -0.056 0.000 0.844 173 S CB 2.242 65.414 63.200 -0.046 0.000 1.127 173 S HN 0.649 nan 8.310 nan 0.000 0.474 174 A N 0.896 123.685 122.820 -0.051 0.000 2.594 174 A HA 0.684 4.991 4.320 -0.021 0.000 0.295 174 A C -1.513 176.079 177.584 0.012 0.000 1.071 174 A CA -0.841 51.181 52.037 -0.024 0.000 0.685 174 A CB 0.939 19.919 19.000 -0.035 0.000 1.285 174 A HN 0.798 nan 8.150 nan 0.000 0.405 175 D N 0.305 120.726 120.400 0.034 0.000 2.455 175 D HA 0.344 4.971 4.640 -0.021 0.000 0.241 175 D C -1.248 175.147 176.300 0.158 0.000 1.138 175 D CA 1.351 55.386 54.000 0.058 0.000 0.877 175 D CB 0.688 41.507 40.800 0.030 0.000 1.187 175 D HN 0.331 nan 8.370 nan 0.000 0.451 176 F N 1.905 121.806 119.950 -0.082 0.000 2.971 176 F HA 0.086 4.608 4.527 -0.009 0.000 0.373 176 F C -0.201 175.555 175.800 -0.073 0.000 1.288 176 F CA -0.573 57.376 58.000 -0.085 0.000 1.204 176 F CB 0.549 39.462 39.000 -0.145 0.000 1.852 176 F HN 0.095 nan 8.300 nan 0.000 0.624 177 T N -0.820 113.615 114.554 -0.198 0.000 2.927 177 T HA 0.388 4.725 4.350 -0.021 0.000 0.281 177 T C 0.309 174.882 174.700 -0.212 0.000 0.998 177 T CA -0.404 61.593 62.100 -0.171 0.000 1.019 177 T CB 1.352 70.169 68.868 -0.085 0.000 1.061 177 T HN 0.464 nan 8.240 nan 0.000 0.518 178 N N -1.099 117.530 118.700 -0.117 0.000 2.735 178 N HA -0.178 4.550 4.740 -0.021 0.000 0.248 178 N C -1.114 174.346 175.510 -0.084 0.000 1.083 178 N CA 0.522 53.523 53.050 -0.081 0.000 0.703 178 N CB -1.758 36.684 38.487 -0.075 0.000 1.005 178 N HN 0.640 nan 8.380 nan 0.000 0.550 179 F N 1.293 121.114 119.950 -0.215 0.000 2.408 179 F HA 0.369 4.888 4.527 -0.013 0.000 0.344 179 F C 0.143 176.002 175.800 0.098 0.000 1.112 179 F CA -1.173 56.752 58.000 -0.125 0.000 1.096 179 F CB 0.851 39.751 39.000 -0.166 0.000 1.129 179 F HN -0.036 nan 8.300 nan 0.000 0.486 180 D N 8.487 128.450 120.400 -0.727 0.000 2.412 180 D HA 0.253 4.880 4.640 -0.021 0.000 0.224 180 D C -1.746 174.242 176.300 -0.520 0.000 1.093 180 D CA -2.280 51.481 54.000 -0.398 0.000 0.850 180 D CB 1.771 42.416 40.800 -0.259 0.000 1.046 180 D HN 0.323 nan 8.370 nan 0.000 0.507 181 P HA -0.057 nan 4.420 nan 0.000 0.230 181 P C 0.988 178.321 177.300 0.055 0.000 1.158 181 P CA 0.305 63.432 63.100 0.044 0.000 0.769 181 P CB 0.452 32.129 31.700 -0.038 0.000 0.807 182 R N -0.177 120.364 120.500 0.068 0.000 2.237 182 R HA 0.010 4.337 4.340 -0.021 0.000 0.219 182 R C 2.323 178.636 176.300 0.021 0.000 1.080 182 R CA 1.131 57.287 56.100 0.094 0.000 0.995 182 R CB -0.806 29.534 30.300 0.066 0.000 0.875 182 R HN 0.232 nan 8.270 nan 0.000 0.462 183 G N 0.008 108.789 108.800 -0.032 0.000 2.920 183 G HA2 -0.032 3.915 3.960 -0.021 0.000 0.208 183 G HA3 -0.032 3.915 3.960 -0.021 0.000 0.208 183 G C 1.043 175.975 174.900 0.053 0.000 1.159 183 G CA -0.008 45.087 45.100 -0.008 0.000 0.784 183 G HN 0.168 nan 8.290 nan 0.000 0.535 184 L N -0.133 121.126 121.223 0.061 0.000 2.693 184 L HA 0.400 4.727 4.340 -0.021 0.000 0.235 184 L C 0.408 177.303 176.870 0.041 0.000 1.127 184 L CA -0.147 54.737 54.840 0.075 0.000 0.914 184 L CB 0.215 42.295 42.059 0.035 0.000 1.193 184 L HN 0.045 nan 8.230 nan 0.000 0.502 185 L N 1.723 122.964 121.223 0.031 0.000 2.350 185 L HA 0.373 4.700 4.340 -0.021 0.000 0.275 185 L C -1.846 175.024 176.870 -0.000 0.000 1.099 185 L CA -1.761 53.084 54.840 0.008 0.000 0.808 185 L CB 0.515 42.571 42.059 -0.004 0.000 1.149 185 L HN -0.140 nan 8.230 nan 0.000 0.442 186 P HA 0.066 nan 4.420 nan 0.000 0.277 186 P C 0.150 177.431 177.300 -0.031 0.000 1.271 186 P CA -0.499 62.591 63.100 -0.016 0.000 0.795 186 P CB 1.033 32.719 31.700 -0.023 0.000 1.101 187 E N 0.054 120.234 120.200 -0.033 0.000 2.051 187 E HA -0.094 4.243 4.350 -0.021 0.000 0.192 187 E C 0.550 177.116 176.600 -0.057 0.000 0.991 187 E CA 0.720 57.096 56.400 -0.040 0.000 0.799 187 E CB -0.059 29.620 29.700 -0.036 0.000 0.748 187 E HN 0.375 nan 8.360 nan 0.000 0.449 188 S N -0.643 115.012 115.700 -0.075 0.000 2.578 188 S HA 0.300 4.757 4.470 -0.021 0.000 0.283 188 S C 0.371 174.911 174.600 -0.099 0.000 1.195 188 S CA -0.724 57.416 58.200 -0.100 0.000 1.050 188 S CB 1.122 64.234 63.200 -0.146 0.000 1.012 188 S HN 0.324 nan 8.310 nan 0.000 0.511 189 L N 2.611 123.784 121.223 -0.084 0.000 2.818 189 L HA 0.323 4.650 4.340 -0.021 0.000 0.243 189 L C -0.150 176.726 176.870 0.010 0.000 1.185 189 L CA -0.299 54.516 54.840 -0.041 0.000 0.988 189 L CB 0.024 42.067 42.059 -0.027 0.000 1.292 189 L HN 0.544 nan 8.230 nan 0.000 0.519 190 D N 1.259 121.571 120.400 -0.145 0.000 2.443 190 D HA 0.191 4.818 4.640 -0.021 0.000 0.239 190 D C -0.431 175.731 176.300 -0.229 0.000 1.136 190 D CA 0.816 54.653 54.000 -0.271 0.000 0.879 190 D CB 0.778 41.173 40.800 -0.676 0.000 1.195 190 D HN 0.120 nan 8.370 nan 0.000 0.443 191 Y N -1.489 118.717 120.300 -0.157 0.000 2.705 191 Y HA 0.623 5.161 4.550 -0.021 0.000 0.332 191 Y C -1.521 174.317 175.900 -0.103 0.000 1.221 191 Y CA -1.446 56.546 58.100 -0.181 0.000 1.059 191 Y CB 1.054 39.479 38.460 -0.058 0.000 1.298 191 Y HN 0.227 nan 8.280 nan 0.000 0.459 192 W N 0.703 122.288 121.300 0.475 0.000 2.689 192 W HA 0.696 5.342 4.660 -0.023 0.000 0.340 192 W C -1.291 175.489 176.519 0.436 0.000 1.060 192 W CA -0.781 56.772 57.345 0.347 0.000 1.218 192 W CB 2.461 32.086 29.460 0.275 0.000 1.410 192 W HN 0.620 nan 8.180 nan 0.000 0.528 193 T N 2.265 117.174 114.554 0.593 0.000 2.916 193 T HA 0.575 4.912 4.350 -0.021 0.000 0.305 193 T C -1.485 173.489 174.700 0.457 0.000 1.119 193 T CA -0.449 61.929 62.100 0.464 0.000 1.008 193 T CB 2.370 71.442 68.868 0.341 0.000 1.129 193 T HN 0.296 nan 8.240 nan 0.000 0.480 194 Y N 0.100 120.546 120.300 0.243 0.000 2.656 194 Y HA 0.756 5.293 4.550 -0.022 0.000 0.334 194 Y C -3.345 172.693 175.900 0.230 0.000 1.179 194 Y CA -2.820 55.401 58.100 0.201 0.000 1.050 194 Y CB 0.615 39.180 38.460 0.175 0.000 1.308 194 Y HN 0.328 nan 8.280 nan 0.000 0.456 195 P HA 0.510 nan 4.420 nan 0.000 0.293 195 P C -0.555 176.811 177.300 0.110 0.000 1.300 195 P CA 0.324 63.456 63.100 0.053 0.000 0.792 195 P CB 1.942 33.710 31.700 0.114 0.000 0.925 196 G N 1.847 110.711 108.800 0.106 0.000 3.003 196 G HA2 0.658 4.605 3.960 -0.021 0.000 0.243 196 G HA3 0.658 4.605 3.960 -0.021 0.000 0.243 196 G C -0.913 174.163 174.900 0.294 0.000 1.176 196 G CA -0.388 44.891 45.100 0.298 0.000 0.812 196 G HN 0.635 nan 8.290 nan 0.000 0.584 197 S N -1.567 114.386 115.700 0.423 0.000 2.732 197 S HA 0.728 5.186 4.470 -0.021 0.000 0.293 197 S C -0.681 174.158 174.600 0.399 0.000 1.159 197 S CA -0.774 57.603 58.200 0.295 0.000 0.847 197 S CB 1.054 64.370 63.200 0.194 0.000 1.169 197 S HN 0.592 nan 8.310 nan 0.000 0.501 198 L N 1.601 122.957 121.223 0.223 0.000 2.397 198 L HA 0.323 4.651 4.340 -0.021 0.000 0.271 198 L C 1.611 178.626 176.870 0.241 0.000 1.148 198 L CA -0.083 54.897 54.840 0.234 0.000 0.825 198 L CB 1.060 43.179 42.059 0.101 0.000 1.117 198 L HN 1.095 nan 8.230 nan 0.000 0.456 199 T N -3.171 111.583 114.554 0.332 0.000 3.107 199 T HA 0.066 4.403 4.350 -0.021 0.000 0.249 199 T C 0.532 175.373 174.700 0.235 0.000 1.096 199 T CA 0.043 62.317 62.100 0.289 0.000 1.012 199 T CB -0.343 68.713 68.868 0.312 0.000 0.977 199 T HN 0.713 nan 8.240 nan 0.000 0.527 200 T N -1.017 113.543 114.554 0.010 0.000 2.907 200 T HA 0.642 4.979 4.350 -0.021 0.000 0.292 200 T C -3.375 170.828 174.700 -0.829 0.000 1.043 200 T CA -2.450 59.369 62.100 -0.469 0.000 1.003 200 T CB 1.786 70.514 68.868 -0.234 0.000 1.084 200 T HN -0.228 nan 8.240 nan 0.000 0.483 201 P HA 0.128 nan 4.420 nan 0.000 0.266 201 P C -1.497 175.234 177.300 -0.948 0.000 1.193 201 P CA -1.072 61.020 63.100 -1.680 0.000 0.770 201 P CB 0.088 30.091 31.700 -2.829 0.000 0.836 202 P HA -0.007 nan 4.420 nan 0.000 0.239 202 P C 0.238 177.309 177.300 -0.381 0.000 1.184 202 P CA 0.481 63.235 63.100 -0.578 0.000 0.760 202 P CB -0.125 31.468 31.700 -0.177 0.000 0.884 203 L N -2.888 118.126 121.223 -0.348 0.000 3.843 203 L HA -0.205 4.122 4.340 -0.021 0.000 0.411 203 L C 0.428 177.278 176.870 -0.034 0.000 1.205 203 L CA 0.015 54.771 54.840 -0.141 0.000 0.945 203 L CB -2.319 39.676 42.059 -0.107 0.000 1.929 203 L HN 0.081 nan 8.230 nan 0.000 0.934 204 L N 0.784 121.979 121.223 -0.046 0.000 2.485 204 L HA 0.014 4.342 4.340 -0.021 0.000 0.275 204 L C 1.242 178.121 176.870 0.015 0.000 1.207 204 L CA 0.429 55.256 54.840 -0.021 0.000 0.855 204 L CB 0.189 42.212 42.059 -0.060 0.000 1.114 204 L HN 0.164 nan 8.230 nan 0.000 0.485 205 E N 2.594 122.809 120.200 0.024 0.000 2.028 205 E HA 0.096 4.434 4.350 -0.021 0.000 0.275 205 E C 0.113 176.725 176.600 0.020 0.000 1.171 205 E CA -0.236 56.194 56.400 0.050 0.000 1.186 205 E CB 0.101 29.838 29.700 0.061 0.000 1.256 205 E HN 0.717 nan 8.360 nan 0.000 0.474 206 C N -1.265 118.035 119.300 0.001 0.000 3.386 206 C HA 0.409 4.856 4.460 -0.021 0.000 0.279 206 C C 0.435 175.407 174.990 -0.029 0.000 1.508 206 C CA -0.652 58.349 59.018 -0.028 0.000 1.801 206 C CB -1.002 26.689 27.740 -0.082 0.000 2.798 206 C HN 0.164 nan 8.230 nan 0.000 0.605 207 V N 1.790 121.677 119.914 -0.045 0.000 2.513 207 V HA 0.502 4.609 4.120 -0.021 0.000 0.299 207 V C 0.064 176.034 176.094 -0.206 0.000 1.035 207 V CA 0.337 62.526 62.300 -0.186 0.000 0.889 207 V CB 1.891 33.500 31.823 -0.358 0.000 0.988 207 V HN 0.428 nan 8.190 nan 0.000 0.440 208 T N 4.288 118.674 114.554 -0.280 0.000 2.910 208 T HA 0.288 4.625 4.350 -0.021 0.000 0.323 208 T C -0.496 173.983 174.700 -0.369 0.000 1.091 208 T CA -0.146 61.804 62.100 -0.249 0.000 0.960 208 T CB -0.083 68.662 68.868 -0.205 0.000 1.024 208 T HN 0.545 nan 8.240 nan 0.000 0.509 209 W N 3.368 124.452 121.300 -0.360 0.000 2.216 209 W HA 0.460 5.105 4.660 -0.025 0.000 0.326 209 W C 0.237 176.637 176.519 -0.199 0.000 1.319 209 W CA -0.676 56.471 57.345 -0.329 0.000 1.213 209 W CB 0.330 29.465 29.460 -0.541 0.000 1.171 209 W HN 0.455 nan 8.180 nan 0.000 0.557 210 I N 4.718 125.323 120.570 0.058 0.000 2.495 210 I HA 0.161 4.318 4.170 -0.021 0.000 0.277 210 I C -0.803 175.376 176.117 0.104 0.000 1.045 210 I CA -0.789 60.510 61.300 -0.001 0.000 1.135 210 I CB 0.623 38.443 38.000 -0.300 0.000 1.241 210 I HN -0.071 nan 8.210 nan 0.000 0.469 211 V N 6.745 126.806 119.914 0.245 0.000 2.370 211 V HA 0.356 4.463 4.120 -0.021 0.000 0.279 211 V C 0.430 176.668 176.094 0.239 0.000 1.029 211 V CA -0.572 61.840 62.300 0.187 0.000 0.870 211 V CB 1.532 33.473 31.823 0.196 0.000 0.984 211 V HN 0.484 nan 8.190 nan 0.000 0.451 212 L N 4.451 125.708 121.223 0.057 0.000 2.426 212 L HA 0.280 4.607 4.340 -0.021 0.000 0.271 212 L C 1.668 178.548 176.870 0.018 0.000 1.169 212 L CA -0.065 54.774 54.840 -0.001 0.000 0.836 212 L CB 0.559 42.591 42.059 -0.044 0.000 1.112 212 L HN 0.713 nan 8.230 nan 0.000 0.465 213 K N 2.301 122.524 120.400 -0.295 0.000 2.097 213 K HA -0.076 4.231 4.320 -0.021 0.000 0.205 213 K C 0.673 177.266 176.600 -0.012 0.000 1.050 213 K CA 0.948 57.014 56.287 -0.368 0.000 0.938 213 K CB 0.255 32.185 32.500 -0.950 0.000 0.718 213 K HN 0.614 nan 8.250 nan 0.000 0.442 214 E N 2.473 122.621 120.200 -0.087 0.000 2.194 214 E HA 0.160 4.497 4.350 -0.021 0.000 0.284 214 E C -2.366 174.248 176.600 0.023 0.000 1.035 214 E CA -2.566 53.817 56.400 -0.028 0.000 0.836 214 E CB 1.066 30.720 29.700 -0.077 0.000 1.070 214 E HN 0.174 nan 8.360 nan 0.000 0.401 215 P HA 0.197 nan 4.420 nan 0.000 0.278 215 P C -0.249 177.074 177.300 0.038 0.000 1.258 215 P CA -0.350 62.763 63.100 0.022 0.000 0.811 215 P CB 0.944 32.595 31.700 -0.082 0.000 1.063 216 I N -2.503 118.100 120.570 0.055 0.000 2.707 216 I HA 0.550 4.707 4.170 -0.021 0.000 0.309 216 I C -0.243 175.919 176.117 0.074 0.000 1.001 216 I CA -0.795 60.541 61.300 0.061 0.000 1.129 216 I CB 1.743 39.787 38.000 0.073 0.000 1.308 216 I HN 0.066 nan 8.210 nan 0.000 0.466 217 S N 3.229 118.965 115.700 0.061 0.000 2.525 217 S HA 0.721 5.178 4.470 -0.021 0.000 0.290 217 S C -0.262 174.361 174.600 0.038 0.000 1.152 217 S CA -0.653 57.580 58.200 0.054 0.000 1.072 217 S CB 1.795 65.020 63.200 0.042 0.000 1.027 217 S HN 0.651 nan 8.310 nan 0.000 0.500 218 V N 0.251 120.175 119.914 0.017 0.000 3.040 218 V HA 0.883 4.990 4.120 -0.021 0.000 0.312 218 V C -0.010 176.055 176.094 -0.049 0.000 1.115 218 V CA -1.139 61.144 62.300 -0.029 0.000 0.998 218 V CB 1.578 33.350 31.823 -0.084 0.000 1.042 218 V HN 0.859 nan 8.190 nan 0.000 0.433 219 S N 0.893 116.551 115.700 -0.070 0.000 2.652 219 S HA 0.341 4.798 4.470 -0.021 0.000 0.270 219 S C 1.339 175.881 174.600 -0.097 0.000 1.243 219 S CA 0.371 58.533 58.200 -0.065 0.000 0.999 219 S CB 1.320 64.489 63.200 -0.052 0.000 0.973 219 S HN 1.426 nan 8.310 nan 0.000 0.544 220 S N 0.766 116.424 115.700 -0.071 0.000 2.383 220 S HA -0.172 4.286 4.470 -0.021 0.000 0.229 220 S C 1.542 176.081 174.600 -0.101 0.000 1.030 220 S CA 1.859 60.014 58.200 -0.075 0.000 1.002 220 S CB -0.829 62.345 63.200 -0.043 0.000 0.829 220 S HN 0.809 nan 8.310 nan 0.000 0.467 221 E N 0.940 121.087 120.200 -0.089 0.000 2.110 221 E HA -0.116 4.222 4.350 -0.021 0.000 0.193 221 E C 2.387 178.901 176.600 -0.143 0.000 0.988 221 E CA 1.279 57.624 56.400 -0.092 0.000 0.804 221 E CB -0.186 29.475 29.700 -0.064 0.000 0.745 221 E HN 0.639 nan 8.360 nan 0.000 0.458 222 Q N 0.013 119.703 119.800 -0.184 0.000 2.046 222 Q HA -0.112 4.215 4.340 -0.021 0.000 0.200 222 Q C 2.467 178.146 176.000 -0.534 0.000 0.975 222 Q CA 1.779 57.413 55.803 -0.283 0.000 0.836 222 Q CB -0.163 28.421 28.738 -0.256 0.000 0.896 222 Q HN 0.410 nan 8.270 nan 0.000 0.428 223 V N -1.492 118.093 119.914 -0.549 0.000 2.626 223 V HA -0.152 3.955 4.120 -0.021 0.000 0.252 223 V C 2.038 177.882 176.094 -0.417 0.000 1.067 223 V CA 0.980 62.844 62.300 -0.727 0.000 1.081 223 V CB -0.601 30.975 31.823 -0.412 0.000 0.686 223 V HN 0.275 nan 8.190 nan 0.000 0.468 224 L N 0.644 121.723 121.223 -0.240 0.000 2.083 224 L HA -0.095 4.233 4.340 -0.021 0.000 0.209 224 L C 2.594 179.401 176.870 -0.104 0.000 1.083 224 L CA 2.129 56.897 54.840 -0.120 0.000 0.752 224 L CB -0.966 41.045 42.059 -0.080 0.000 0.899 224 L HN 0.442 nan 8.230 nan 0.000 0.433 225 K N -1.510 118.807 120.400 -0.138 0.000 2.211 225 K HA -0.157 4.150 4.320 -0.021 0.000 0.203 225 K C 1.960 178.541 176.600 -0.033 0.000 1.050 225 K CA 0.804 57.042 56.287 -0.080 0.000 0.945 225 K CB -0.120 32.330 32.500 -0.083 0.000 0.732 225 K HN 0.111 nan 8.250 nan 0.000 0.451 226 F N 1.636 121.335 119.950 -0.418 0.000 2.134 226 F HA -0.104 4.418 4.527 -0.009 0.000 0.299 226 F C 1.926 177.474 175.800 -0.419 0.000 1.097 226 F CA 1.153 58.724 58.000 -0.716 0.000 1.264 226 F CB -0.533 37.646 39.000 -1.367 0.000 1.001 226 F HN -0.064 nan 8.300 nan 0.000 0.479 227 R N 0.125 120.626 120.500 0.002 0.000 2.339 227 R HA -0.066 4.261 4.340 -0.021 0.000 0.199 227 R C 1.520 177.890 176.300 0.116 0.000 1.018 227 R CA 0.475 56.686 56.100 0.184 0.000 1.036 227 R CB -0.212 30.185 30.300 0.161 0.000 0.899 227 R HN 0.272 nan 8.270 nan 0.000 0.473 228 K N 0.236 120.664 120.400 0.046 0.000 2.404 228 K HA 0.143 4.450 4.320 -0.021 0.000 0.194 228 K C 0.325 176.934 176.600 0.014 0.000 1.023 228 K CA 0.025 56.325 56.287 0.021 0.000 1.094 228 K CB 0.366 32.860 32.500 -0.010 0.000 0.841 228 K HN 0.078 nan 8.250 nan 0.000 0.523 229 L N 1.181 122.423 121.223 0.033 0.000 2.472 229 L HA 0.078 4.406 4.340 -0.021 0.000 0.260 229 L C 0.091 176.956 176.870 -0.009 0.000 1.209 229 L CA -0.080 54.773 54.840 0.020 0.000 0.817 229 L CB 0.382 42.494 42.059 0.088 0.000 1.106 229 L HN 0.123 nan 8.230 nan 0.000 0.479 230 N N -0.467 118.221 118.700 -0.020 0.000 2.314 230 N HA 0.275 5.003 4.740 -0.021 0.000 0.304 230 N C -0.086 175.424 175.510 0.000 0.000 1.073 230 N CA -0.705 52.335 53.050 -0.017 0.000 0.822 230 N CB 1.769 40.274 38.487 0.030 0.000 1.280 230 N HN 0.359 nan 8.380 nan 0.000 0.489 231 F N 0.604 120.589 119.950 0.060 0.000 2.234 231 F HA -0.023 4.472 4.527 -0.053 0.000 0.296 231 F C 1.654 177.452 175.800 -0.002 0.000 1.089 231 F CA 0.329 58.348 58.000 0.031 0.000 1.343 231 F CB -0.197 38.823 39.000 0.033 0.000 1.040 231 F HN 0.504 nan 8.300 nan 0.000 0.498 232 N N 0.686 119.508 118.700 0.204 0.000 2.381 232 N HA 0.189 4.916 4.740 -0.021 0.000 0.254 232 N C 0.387 175.931 175.510 0.057 0.000 1.264 232 N CA 0.287 53.398 53.050 0.100 0.000 0.942 232 N CB 0.701 39.238 38.487 0.082 0.000 1.190 232 N HN 0.097 nan 8.380 nan 0.000 0.495 233 G N -0.860 107.959 108.800 0.030 0.000 2.502 233 G HA2 0.175 4.123 3.960 -0.021 0.000 0.305 233 G HA3 0.175 4.123 3.960 -0.021 0.000 0.305 233 G C -0.487 174.421 174.900 0.013 0.000 1.190 233 G CA -0.616 44.492 45.100 0.014 0.000 0.933 233 G HN 0.771 nan 8.290 nan 0.000 0.503 234 E N -0.688 119.516 120.200 0.005 0.000 2.442 234 E HA 0.337 4.674 4.350 -0.021 0.000 0.262 234 E C 1.210 177.813 176.600 0.005 0.000 1.004 234 E CA 0.832 57.234 56.400 0.004 0.000 0.928 234 E CB 0.074 29.773 29.700 -0.002 0.000 0.937 234 E HN 1.190 nan 8.360 nan 0.000 0.446 235 G N 3.254 112.058 108.800 0.007 0.000 2.136 235 G HA2 -0.259 3.688 3.960 -0.021 0.000 0.242 235 G HA3 -0.259 3.688 3.960 -0.021 0.000 0.242 235 G C -0.265 174.640 174.900 0.009 0.000 0.989 235 G CA 0.400 45.504 45.100 0.007 0.000 0.682 235 G HN 0.579 nan 8.290 nan 0.000 0.522 236 E N -0.418 119.790 120.200 0.014 0.000 2.392 236 E HA 0.475 4.812 4.350 -0.021 0.000 0.269 236 E C -2.753 173.861 176.600 0.025 0.000 0.924 236 E CA -2.366 54.044 56.400 0.018 0.000 0.784 236 E CB 1.662 31.373 29.700 0.018 0.000 1.292 236 E HN 0.028 nan 8.360 nan 0.000 0.447 237 P HA -0.086 nan 4.420 nan 0.000 0.261 237 P C -0.789 176.540 177.300 0.047 0.000 1.183 237 P CA 0.438 63.558 63.100 0.034 0.000 0.761 237 P CB 0.310 32.030 31.700 0.033 0.000 0.785 238 E N 2.905 123.133 120.200 0.048 0.000 2.351 238 E HA -0.008 4.329 4.350 -0.021 0.000 0.266 238 E C -0.411 176.239 176.600 0.083 0.000 1.031 238 E CA -0.071 56.365 56.400 0.059 0.000 0.911 238 E CB 0.294 30.022 29.700 0.046 0.000 0.986 238 E HN 0.349 nan 8.360 nan 0.000 0.446 239 E N 5.629 125.899 120.200 0.117 0.000 2.220 239 E HA 0.199 4.536 4.350 -0.021 0.000 0.256 239 E C -0.801 175.906 176.600 0.179 0.000 0.881 239 E CA -0.634 55.874 56.400 0.179 0.000 0.766 239 E CB 0.795 30.639 29.700 0.240 0.000 1.187 239 E HN 0.570 nan 8.360 nan 0.000 0.419 240 L N 4.411 125.711 121.223 0.129 0.000 2.490 240 L HA 0.136 4.463 4.340 -0.021 0.000 0.274 240 L C 0.839 177.626 176.870 -0.139 0.000 1.201 240 L CA 0.345 55.210 54.840 0.042 0.000 0.869 240 L CB 0.407 42.514 42.059 0.079 0.000 1.123 240 L HN 0.605 nan 8.230 nan 0.000 0.484 241 M N 6.167 125.531 119.600 -0.394 0.000 2.557 241 M HA 0.331 4.798 4.480 -0.021 0.000 0.328 241 M C -0.787 175.324 176.300 -0.314 0.000 1.423 241 M CA -0.325 54.345 55.300 -1.050 0.000 1.418 241 M CB -0.106 32.096 32.600 -0.663 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 0.898 120.677 119.914 -0.224 0.000 3.114 242 V HA 0.566 4.673 4.120 -0.021 0.000 0.308 242 V C -0.368 175.742 176.094 0.025 0.000 1.168 242 V CA -0.952 61.362 62.300 0.022 0.000 1.015 242 V CB 1.931 33.880 31.823 0.211 0.000 1.050 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 D N 2.206 122.642 120.400 0.060 0.000 2.699 243 D HA -0.152 4.475 4.640 -0.021 0.000 0.239 243 D C 0.233 176.368 176.300 -0.275 0.000 1.136 243 D CA 1.357 55.434 54.000 0.129 0.000 0.668 243 D CB -0.868 39.995 40.800 0.104 0.000 1.060 243 D HN 1.061 nan 8.370 nan 0.000 0.429 244 N N 0.438 118.886 118.700 -0.420 0.000 3.052 244 N HA 0.065 4.793 4.740 -0.021 0.000 0.302 244 N C -0.073 175.081 175.510 -0.593 0.000 1.332 244 N CA -0.531 51.856 53.050 -1.106 0.000 1.129 244 N CB -0.440 37.559 38.487 -0.812 0.000 1.436 244 N HN 0.432 nan 8.380 nan 0.000 0.536 245 W N -0.515 120.600 121.300 -0.308 0.000 2.761 245 W HA 0.546 5.193 4.660 -0.023 0.000 0.340 245 W C -0.534 176.063 176.519 0.130 0.000 1.072 245 W CA -1.091 56.230 57.345 -0.041 0.000 1.215 245 W CB 0.763 30.216 29.460 -0.012 0.000 1.420 245 W HN -0.120 nan 8.180 nan 0.000 0.519 246 R N 2.826 123.515 120.500 0.314 0.000 2.368 246 R HA 0.456 4.784 4.340 -0.021 0.000 0.302 246 R C -2.316 174.113 176.300 0.214 0.000 1.002 246 R CA -1.464 54.708 56.100 0.121 0.000 0.929 246 R CB 1.349 31.730 30.300 0.134 0.000 1.073 246 R HN 0.096 nan 8.270 nan 0.000 0.464 247 P HA 0.053 nan 4.420 nan 0.000 0.272 247 P C -1.130 176.210 177.300 0.068 0.000 1.240 247 P CA -0.186 63.028 63.100 0.190 0.000 0.791 247 P CB 0.733 32.466 31.700 0.056 0.000 0.978 248 A N 2.119 124.969 122.820 0.049 0.000 2.498 248 A HA 0.152 4.459 4.320 -0.021 0.000 0.239 248 A C 0.181 177.743 177.584 -0.038 0.000 1.068 248 A CA 0.240 52.258 52.037 -0.031 0.000 0.766 248 A CB -0.347 18.629 19.000 -0.041 0.000 1.003 248 A HN 0.407 nan 8.150 nan 0.000 0.497 249 Q N 0.762 120.530 119.800 -0.054 0.000 2.241 249 Q HA 0.472 4.800 4.340 -0.021 0.000 0.262 249 Q C -2.527 173.449 176.000 -0.040 0.000 1.014 249 Q CA -2.099 53.683 55.803 -0.035 0.000 0.885 249 Q CB 0.247 28.979 28.738 -0.010 0.000 1.311 249 Q HN 0.472 nan 8.270 nan 0.000 0.461 250 P HA -0.020 nan 4.420 nan 0.000 0.264 250 P C 0.501 177.787 177.300 -0.022 0.000 1.193 250 P CA -0.070 63.014 63.100 -0.026 0.000 0.763 250 P CB 0.480 32.171 31.700 -0.016 0.000 0.810 251 L N 3.584 124.783 121.223 -0.039 0.000 2.141 251 L HA -0.101 4.226 4.340 -0.021 0.000 0.209 251 L C 0.924 177.795 176.870 0.002 0.000 1.094 251 L CA 1.663 56.479 54.840 -0.040 0.000 0.763 251 L CB -0.593 41.425 42.059 -0.068 0.000 0.908 251 L HN 0.332 nan 8.230 nan 0.000 0.437 252 K N -0.784 119.616 120.400 0.001 0.000 1.898 252 K HA -0.308 4.000 4.320 -0.021 0.000 0.256 252 K C 0.319 176.931 176.600 0.020 0.000 1.652 252 K CA 1.651 57.947 56.287 0.014 0.000 0.589 252 K CB -1.734 30.782 32.500 0.027 0.000 0.785 252 K HN 0.320 nan 8.250 nan 0.000 0.824 253 N N 2.518 121.236 118.700 0.031 0.000 3.210 253 N HA 0.098 4.826 4.740 -0.021 0.000 0.314 253 N C -0.393 175.147 175.510 0.051 0.000 1.291 253 N CA 0.290 53.361 53.050 0.035 0.000 1.202 253 N CB 0.022 38.529 38.487 0.034 0.000 1.475 253 N HN 0.149 nan 8.380 nan 0.000 0.554 254 R N 0.103 120.635 120.500 0.053 0.000 2.795 254 R HA 0.381 4.708 4.340 -0.021 0.000 0.275 254 R C -0.815 175.522 176.300 0.062 0.000 0.981 254 R CA -0.812 55.336 56.100 0.080 0.000 0.917 254 R CB 2.100 32.475 30.300 0.125 0.000 1.202 254 R HN 0.237 nan 8.270 nan 0.000 0.469 255 Q N 2.632 122.483 119.800 0.086 0.000 2.337 255 Q HA 0.442 4.769 4.340 -0.021 0.000 0.266 255 Q C -1.141 174.926 176.000 0.111 0.000 1.023 255 Q CA -0.622 55.223 55.803 0.071 0.000 0.829 255 Q CB 1.552 30.327 28.738 0.061 0.000 1.306 255 Q HN 0.547 nan 8.270 nan 0.000 0.449 256 I N 3.819 124.436 120.570 0.079 0.000 2.331 256 I HA 0.316 4.473 4.170 -0.021 0.000 0.292 256 I C -0.256 175.948 176.117 0.145 0.000 0.998 256 I CA -0.470 60.909 61.300 0.132 0.000 1.267 256 I CB 1.243 39.256 38.000 0.022 0.000 1.386 256 I HN 0.458 nan 8.210 nan 0.000 0.476 257 K N 4.935 125.456 120.400 0.202 0.000 2.156 257 K HA 0.814 5.121 4.320 -0.021 0.000 0.254 257 K C -0.704 176.011 176.600 0.192 0.000 0.950 257 K CA -0.700 55.674 56.287 0.146 0.000 0.849 257 K CB 2.185 34.748 32.500 0.105 0.000 1.100 257 K HN 0.662 nan 8.250 nan 0.000 0.434 258 A N 0.564 123.417 122.820 0.055 0.000 2.350 258 A HA 0.320 4.627 4.320 -0.021 0.000 0.324 258 A C 0.496 177.940 177.584 -0.234 0.000 1.118 258 A CA -0.687 51.276 52.037 -0.123 0.000 0.783 258 A CB 1.156 19.944 19.000 -0.352 0.000 1.236 258 A HN 0.759 nan 8.150 nan 0.000 0.457 259 S N 0.434 115.900 115.700 -0.391 0.000 2.593 259 S HA 0.340 4.798 4.470 -0.021 0.000 0.217 259 S C 0.080 174.744 174.600 0.107 0.000 0.966 259 S CA 0.219 58.222 58.200 -0.327 0.000 0.914 259 S CB -0.792 61.843 63.200 -0.942 0.000 0.776 259 S HN 1.195 nan 8.310 nan 0.000 0.523 260 F N 0.417 120.358 119.950 -0.015 0.000 2.613 260 F HA 0.937 5.451 4.527 -0.022 0.000 0.314 260 F C -0.751 174.935 175.800 -0.191 0.000 1.075 260 F CA -1.660 56.288 58.000 -0.086 0.000 0.945 260 F CB 0.900 39.783 39.000 -0.194 0.000 1.310 260 F HN -0.123 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.137 120.400 -0.439 0.000 2.780 261 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 261 K CA 0.000 55.984 56.287 -0.505 0.000 0.838 261 K CB 0.000 32.008 32.500 -0.819 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543