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 3m40_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD 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 0.000 175.214 175.328 -0.189 0.000 0.993 3 H CA 0.000 55.960 56.048 -0.147 0.000 1.023 3 H CB 0.000 29.683 29.762 -0.131 0.000 1.292 4 H N 0.203 119.197 119.070 -0.127 0.000 2.505 4 H HA 0.086 4.611 4.556 -0.051 0.000 0.358 4 H C 0.550 175.809 175.328 -0.115 0.000 1.304 4 H CA 0.206 56.216 56.048 -0.063 0.000 1.393 4 H CB 0.611 30.325 29.762 -0.081 0.000 1.591 4 H HN 0.542 nan 8.280 nan 0.000 0.595 5 W N 0.396 121.740 121.300 0.073 0.000 2.137 5 W HA 0.436 5.086 4.660 -0.016 0.000 0.344 5 W C -0.400 176.079 176.519 -0.067 0.000 1.286 5 W CA -0.156 57.161 57.345 -0.046 0.000 1.240 5 W CB -0.103 29.167 29.460 -0.316 0.000 1.141 5 W HN 0.644 nan 8.180 nan 0.000 0.579 6 G N 1.106 110.009 108.800 0.172 0.000 2.726 6 G HA2 0.304 4.230 3.960 -0.056 0.000 0.198 6 G HA3 0.304 4.230 3.960 -0.056 0.000 0.198 6 G C -1.425 173.462 174.900 -0.021 0.000 1.195 6 G CA -0.567 44.462 45.100 -0.118 0.000 0.951 6 G HN 0.457 nan 8.290 nan 0.000 0.532 7 Y N 0.920 121.214 120.300 -0.011 0.000 2.500 7 Y HA 0.412 4.920 4.550 -0.070 0.000 0.246 7 Y C 1.857 177.704 175.900 -0.088 0.000 1.146 7 Y CA -0.053 58.044 58.100 -0.005 0.000 1.230 7 Y CB 0.844 39.287 38.460 -0.028 0.000 1.214 7 Y HN 0.623 nan 8.280 nan 0.000 0.526 8 G N 0.333 109.126 108.800 -0.011 0.000 2.553 8 G HA2 0.020 3.946 3.960 -0.056 0.000 0.278 8 G HA3 0.020 3.946 3.960 -0.056 0.000 0.278 8 G C 0.997 175.860 174.900 -0.062 0.000 1.349 8 G CA -0.293 44.787 45.100 -0.032 0.000 1.037 8 G HN 0.212 nan 8.290 nan 0.000 0.508 9 K N -1.247 119.046 120.400 -0.179 0.000 2.147 9 K HA -0.122 4.164 4.320 -0.056 0.000 0.205 9 K C 1.687 178.149 176.600 -0.230 0.000 1.049 9 K CA 1.403 57.522 56.287 -0.280 0.000 0.936 9 K CB -0.102 32.069 32.500 -0.549 0.000 0.722 9 K HN 0.596 nan 8.250 nan 0.000 0.446 10 H N -0.860 118.208 119.070 -0.004 0.000 2.654 10 H HA 0.068 4.589 4.556 -0.059 0.000 0.264 10 H C 0.651 175.729 175.328 -0.417 0.000 0.954 10 H CA 0.835 56.789 56.048 -0.157 0.000 1.199 10 H CB 0.513 30.287 29.762 0.020 0.000 1.446 10 H HN 0.438 nan 8.280 nan 0.000 0.516 11 N N 0.123 118.760 118.700 -0.105 0.000 2.167 11 N HA 0.073 4.780 4.740 -0.056 0.000 0.234 11 N C 0.795 176.458 175.510 0.255 0.000 1.312 11 N CA 0.109 53.148 53.050 -0.017 0.000 0.861 11 N CB -0.010 38.371 38.487 -0.177 0.000 1.217 11 N HN 0.055 nan 8.380 nan 0.000 0.504 12 G N 1.292 110.201 108.800 0.183 0.000 2.553 12 G HA2 0.296 4.222 3.960 -0.056 0.000 0.278 12 G HA3 0.296 4.222 3.960 -0.056 0.000 0.278 12 G C -1.469 173.088 174.900 -0.571 0.000 1.349 12 G CA -1.123 43.962 45.100 -0.025 0.000 1.037 12 G HN -0.080 nan 8.290 nan 0.000 0.508 13 P HA -0.186 nan 4.420 nan 0.000 0.218 13 P C 1.742 178.503 177.300 -0.898 0.000 1.152 13 P CA 1.761 63.763 63.100 -1.830 0.000 0.857 13 P CB 0.157 31.180 31.700 -1.127 0.000 0.787 14 E N -1.805 118.097 120.200 -0.497 0.000 2.482 14 E HA -0.181 4.135 4.350 -0.056 0.000 0.196 14 E C 1.190 177.649 176.600 -0.236 0.000 1.047 14 E CA 1.113 57.325 56.400 -0.314 0.000 0.869 14 E CB -0.868 28.646 29.700 -0.310 0.000 0.836 14 E HN 0.467 nan 8.360 nan 0.000 0.520 15 H N -1.258 117.793 119.070 -0.031 0.000 2.654 15 H HA 0.056 4.578 4.556 -0.055 0.000 0.264 15 H C 1.026 176.471 175.328 0.196 0.000 0.954 15 H CA 0.130 56.242 56.048 0.106 0.000 1.199 15 H CB 0.030 29.890 29.762 0.163 0.000 1.446 15 H HN 0.206 nan 8.280 nan 0.000 0.516 16 W N 1.981 123.372 121.300 0.152 0.000 2.350 16 W HA -0.149 4.479 4.660 -0.055 0.000 0.289 16 W C 2.378 178.969 176.519 0.120 0.000 1.215 16 W CA 1.387 58.812 57.345 0.133 0.000 1.236 16 W CB -1.221 28.248 29.460 0.015 0.000 1.130 16 W HN 0.578 nan 8.180 nan 0.000 0.541 17 H N -0.936 118.313 119.070 0.299 0.000 2.489 17 H HA -0.024 4.499 4.556 -0.056 0.000 0.293 17 H C 1.826 177.233 175.328 0.132 0.000 1.066 17 H CA 1.794 57.954 56.048 0.187 0.000 1.305 17 H CB -0.635 29.186 29.762 0.099 0.000 1.386 17 H HN 0.031 nan 8.280 nan 0.000 0.551 18 K N 0.102 120.173 120.400 -0.547 0.000 2.057 18 K HA -0.100 4.186 4.320 -0.056 0.000 0.206 18 K C 1.257 177.754 176.600 -0.173 0.000 1.050 18 K CA 1.420 57.510 56.287 -0.329 0.000 0.935 18 K CB 0.139 32.475 32.500 -0.273 0.000 0.715 18 K HN 0.351 nan 8.250 nan 0.000 0.439 19 D N -0.574 119.725 120.400 -0.167 0.000 2.249 19 D HA -0.002 4.604 4.640 -0.056 0.000 0.205 19 D C -0.181 175.634 176.300 -0.809 0.000 0.962 19 D CA 0.856 54.573 54.000 -0.471 0.000 0.860 19 D CB 0.325 40.775 40.800 -0.583 0.000 0.955 19 D HN 0.033 nan 8.370 nan 0.000 0.505 20 F N 0.365 120.310 119.950 -0.009 0.000 2.550 20 F HA 0.286 4.778 4.527 -0.058 0.000 0.348 20 F C -1.728 174.098 175.800 0.043 0.000 1.219 20 F CA -2.018 55.973 58.000 -0.015 0.000 1.203 20 F CB 1.838 40.783 39.000 -0.091 0.000 1.436 20 F HN -0.212 nan 8.300 nan 0.000 0.541 21 P HA -0.170 nan 4.420 nan 0.000 0.223 21 P C 1.877 179.261 177.300 0.140 0.000 1.144 21 P CA 0.950 64.133 63.100 0.139 0.000 0.783 21 P CB 0.433 32.181 31.700 0.081 0.000 0.771 22 I N -0.066 120.586 120.570 0.136 0.000 3.083 22 I HA -0.098 4.038 4.170 -0.056 0.000 0.273 22 I C 1.957 178.147 176.117 0.122 0.000 1.297 22 I CA 0.185 61.551 61.300 0.110 0.000 1.452 22 I CB -1.032 37.024 38.000 0.093 0.000 1.078 22 I HN -0.152 nan 8.210 nan 0.000 0.484 23 A N -0.013 122.909 122.820 0.170 0.000 2.024 23 A HA -0.191 4.095 4.320 -0.056 0.000 0.220 23 A C 2.027 179.682 177.584 0.118 0.000 1.164 23 A CA 1.433 53.577 52.037 0.178 0.000 0.643 23 A CB -0.457 18.708 19.000 0.275 0.000 0.806 23 A HN 0.499 nan 8.150 nan 0.000 0.451 24 K N 0.098 120.557 120.400 0.098 0.000 2.570 24 K HA 0.240 4.526 4.320 -0.056 0.000 0.210 24 K C 0.843 177.468 176.600 0.041 0.000 1.048 24 K CA 0.070 56.382 56.287 0.042 0.000 1.167 24 K CB 0.446 32.948 32.500 0.003 0.000 0.892 24 K HN 0.389 nan 8.250 nan 0.000 0.480 25 G N 0.864 109.699 108.800 0.059 0.000 2.611 25 G HA2 -0.025 3.901 3.960 -0.056 0.000 0.273 25 G HA3 -0.025 3.901 3.960 -0.056 0.000 0.273 25 G C 0.533 175.464 174.900 0.053 0.000 1.305 25 G CA -0.345 44.788 45.100 0.056 0.000 1.010 25 G HN 0.096 nan 8.290 nan 0.000 0.509 26 E N -0.629 119.604 120.200 0.055 0.000 2.442 26 E HA -0.008 4.308 4.350 -0.056 0.000 0.195 26 E C 1.292 177.940 176.600 0.079 0.000 1.030 26 E CA 0.299 56.733 56.400 0.057 0.000 0.869 26 E CB 0.321 30.051 29.700 0.050 0.000 0.857 26 E HN 0.645 nan 8.360 nan 0.000 0.505 27 R N 0.456 121.016 120.500 0.098 0.000 2.718 27 R HA 0.264 4.571 4.340 -0.056 0.000 0.307 27 R C -0.131 176.272 176.300 0.172 0.000 1.244 27 R CA -0.406 55.781 56.100 0.144 0.000 1.348 27 R CB 0.331 30.719 30.300 0.145 0.000 1.304 27 R HN -0.232 nan 8.270 nan 0.000 0.663 28 Q N 0.892 120.777 119.800 0.141 0.000 2.306 28 Q HA 0.382 4.688 4.340 -0.056 0.000 0.241 28 Q C -0.440 175.655 176.000 0.159 0.000 0.948 28 Q CA -0.089 55.796 55.803 0.138 0.000 0.886 28 Q CB 2.075 30.868 28.738 0.091 0.000 1.227 28 Q HN 0.340 nan 8.270 nan 0.000 0.457 29 S N 1.982 117.768 115.700 0.143 0.000 2.599 29 S HA 0.649 5.085 4.470 -0.056 0.000 0.294 29 S C -2.329 172.230 174.600 -0.068 0.000 1.094 29 S CA -1.120 57.098 58.200 0.030 0.000 0.931 29 S CB 2.076 65.285 63.200 0.015 0.000 1.093 29 S HN 0.451 nan 8.310 nan 0.000 0.488 30 P HA 0.501 nan 4.420 nan 0.000 0.293 30 P C -0.996 176.105 177.300 -0.332 0.000 1.304 30 P CA -0.418 62.294 63.100 -0.647 0.000 0.767 30 P CB 0.520 31.698 31.700 -0.871 0.000 1.247 31 V N -4.548 115.160 119.914 -0.343 0.000 3.114 31 V HA 0.521 4.607 4.120 -0.056 0.000 0.308 31 V C -0.816 175.188 176.094 -0.149 0.000 1.168 31 V CA -1.119 61.040 62.300 -0.234 0.000 1.015 31 V CB 1.436 33.022 31.823 -0.395 0.000 1.050 31 V HN 0.420 nan 8.190 nan 0.000 0.433 32 D N 1.288 121.605 120.400 -0.138 0.000 2.351 32 D HA 0.391 4.997 4.640 -0.056 0.000 0.251 32 D C -0.315 175.875 176.300 -0.183 0.000 1.137 32 D CA 0.070 53.999 54.000 -0.119 0.000 0.879 32 D CB 0.799 41.540 40.800 -0.099 0.000 1.181 32 D HN 0.643 nan 8.370 nan 0.000 0.448 33 I N 3.585 124.026 120.570 -0.215 0.000 2.287 33 I HA 0.109 4.245 4.170 -0.056 0.000 0.290 33 I C -0.005 175.901 176.117 -0.352 0.000 1.069 33 I CA -0.556 60.515 61.300 -0.382 0.000 1.237 33 I CB 0.895 38.502 38.000 -0.656 0.000 1.418 33 I HN 0.368 nan 8.210 nan 0.000 0.481 34 D N 5.358 125.608 120.400 -0.249 0.000 2.365 34 D HA 0.018 4.625 4.640 -0.056 0.000 0.237 34 D C 1.399 177.599 176.300 -0.165 0.000 1.190 34 D CA -0.200 53.709 54.000 -0.153 0.000 0.867 34 D CB 1.285 42.041 40.800 -0.075 0.000 1.050 34 D HN 0.646 nan 8.370 nan 0.000 0.491 35 T N 1.359 115.797 114.554 -0.193 0.000 2.962 35 T HA -0.159 4.157 4.350 -0.056 0.000 0.270 35 T C 1.489 176.084 174.700 -0.176 0.000 1.088 35 T CA 0.918 62.928 62.100 -0.150 0.000 1.127 35 T CB -0.242 68.561 68.868 -0.109 0.000 0.883 35 T HN 0.453 nan 8.240 nan 0.000 0.493 36 H N 0.754 119.847 119.070 0.039 0.000 2.462 36 H HA 0.113 4.635 4.556 -0.056 0.000 0.292 36 H C 2.058 177.400 175.328 0.024 0.000 1.049 36 H CA 1.554 57.623 56.048 0.036 0.000 1.334 36 H CB -0.220 29.556 29.762 0.022 0.000 1.404 36 H HN 0.419 nan 8.280 nan 0.000 0.544 37 T N 0.329 114.934 114.554 0.085 0.000 3.057 37 T HA 0.246 4.563 4.350 -0.056 0.000 0.254 37 T C 0.960 175.678 174.700 0.031 0.000 1.094 37 T CA 0.210 62.339 62.100 0.048 0.000 1.088 37 T CB 0.002 68.885 68.868 0.024 0.000 0.934 37 T HN 0.300 nan 8.240 nan 0.000 0.497 38 A N 2.097 124.933 122.820 0.025 0.000 2.488 38 A HA 0.373 4.660 4.320 -0.056 0.000 0.249 38 A C 0.286 177.906 177.584 0.060 0.000 1.083 38 A CA -0.060 52.011 52.037 0.057 0.000 0.768 38 A CB 0.110 19.183 19.000 0.122 0.000 1.017 38 A HN 0.275 nan 8.150 nan 0.000 0.496 39 K N 2.295 122.726 120.400 0.051 0.000 2.156 39 K HA 0.264 4.550 4.320 -0.056 0.000 0.271 39 K C -0.837 175.777 176.600 0.022 0.000 0.995 39 K CA -0.552 55.756 56.287 0.036 0.000 0.890 39 K CB 0.560 33.072 32.500 0.019 0.000 1.073 39 K HN 0.687 nan 8.250 nan 0.000 0.454 40 Y N 3.309 123.534 120.300 -0.124 0.000 2.620 40 Y HA -0.003 4.512 4.550 -0.057 0.000 0.330 40 Y C -0.545 175.290 175.900 -0.109 0.000 1.186 40 Y CA 0.023 58.013 58.100 -0.182 0.000 1.467 40 Y CB 0.488 38.840 38.460 -0.180 0.000 1.262 40 Y HN 0.524 nan 8.280 nan 0.000 0.550 41 D N 9.022 129.061 120.400 -0.601 0.000 2.454 41 D HA 0.289 4.895 4.640 -0.056 0.000 0.247 41 D C -2.100 173.760 176.300 -0.734 0.000 1.129 41 D CA -2.519 51.150 54.000 -0.552 0.000 0.877 41 D CB 1.616 42.280 40.800 -0.226 0.000 1.082 41 D HN 0.380 nan 8.370 nan 0.000 0.537 42 P HA -0.116 nan 4.420 nan 0.000 0.226 42 P C 1.062 178.229 177.300 -0.220 0.000 1.153 42 P CA 0.583 63.363 63.100 -0.533 0.000 0.777 42 P CB 0.202 31.710 31.700 -0.321 0.000 0.794 43 S N -1.095 114.491 115.700 -0.189 0.000 2.522 43 S HA 0.007 4.443 4.470 -0.056 0.000 0.227 43 S C 1.006 175.574 174.600 -0.053 0.000 0.986 43 S CA -0.150 57.996 58.200 -0.090 0.000 0.929 43 S CB -1.172 61.988 63.200 -0.067 0.000 0.769 43 S HN 0.034 nan 8.310 nan 0.000 0.529 44 L N 1.825 123.009 121.223 -0.066 0.000 2.461 44 L HA 0.262 4.568 4.340 -0.056 0.000 0.272 44 L C 0.499 177.400 176.870 0.052 0.000 1.197 44 L CA -0.036 54.817 54.840 0.020 0.000 0.836 44 L CB 0.446 42.522 42.059 0.030 0.000 1.105 44 L HN 0.185 nan 8.230 nan 0.000 0.477 45 K N 2.486 122.948 120.400 0.104 0.000 2.139 45 K HA 0.450 4.736 4.320 -0.056 0.000 0.243 45 K C -2.369 174.326 176.600 0.157 0.000 0.983 45 K CA -1.807 54.534 56.287 0.089 0.000 0.890 45 K CB 0.696 33.224 32.500 0.047 0.000 1.090 45 K HN 0.292 nan 8.250 nan 0.000 0.445 46 P HA -0.020 nan 4.420 nan 0.000 0.266 46 P C -0.418 176.925 177.300 0.072 0.000 1.195 46 P CA 0.059 63.230 63.100 0.118 0.000 0.768 46 P CB 0.455 32.183 31.700 0.046 0.000 0.838 47 L N 1.902 123.162 121.223 0.061 0.000 2.416 47 L HA 0.119 4.425 4.340 -0.056 0.000 0.272 47 L C 0.850 177.645 176.870 -0.125 0.000 1.161 47 L CA 0.223 54.989 54.840 -0.124 0.000 0.845 47 L CB 0.670 42.590 42.059 -0.232 0.000 1.119 47 L HN 0.410 nan 8.230 nan 0.000 0.464 48 S N 3.594 119.196 115.700 -0.163 0.000 2.461 48 S HA 0.446 4.883 4.470 -0.056 0.000 0.322 48 S C -0.676 173.784 174.600 -0.234 0.000 1.063 48 S CA -0.668 57.435 58.200 -0.161 0.000 1.120 48 S CB 0.663 63.792 63.200 -0.118 0.000 0.968 48 S HN 0.315 nan 8.310 nan 0.000 0.467 49 V N 5.272 125.017 119.914 -0.282 0.000 2.334 49 V HA 0.464 4.550 4.120 -0.056 0.000 0.281 49 V C -0.170 175.678 176.094 -0.411 0.000 1.016 49 V CA -0.594 61.423 62.300 -0.471 0.000 0.832 49 V CB 1.380 32.843 31.823 -0.599 0.000 0.999 49 V HN 0.858 nan 8.190 nan 0.000 0.439 50 S N 4.891 120.401 115.700 -0.316 0.000 2.406 50 S HA 0.456 4.892 4.470 -0.056 0.000 0.224 50 S C -0.309 174.336 174.600 0.075 0.000 1.426 50 S CA -0.369 57.764 58.200 -0.112 0.000 1.179 50 S CB 0.203 63.371 63.200 -0.054 0.000 1.042 50 S HN 0.652 nan 8.310 nan 0.000 0.479 51 Y N 1.395 121.676 120.300 -0.032 0.000 2.531 51 Y HA 0.109 4.627 4.550 -0.054 0.000 0.249 51 Y C 1.723 177.617 175.900 -0.010 0.000 1.168 51 Y CA -1.345 56.738 58.100 -0.028 0.000 1.226 51 Y CB -0.509 37.930 38.460 -0.034 0.000 1.177 51 Y HN 0.572 nan 8.280 nan 0.000 0.527 52 D N -0.446 120.031 120.400 0.129 0.000 2.271 52 D HA -0.198 4.408 4.640 -0.056 0.000 0.207 52 D C 0.965 177.304 176.300 0.066 0.000 0.983 52 D CA 1.562 55.605 54.000 0.071 0.000 0.878 52 D CB 0.050 40.871 40.800 0.036 0.000 0.920 52 D HN 0.192 nan 8.370 nan 0.000 0.479 53 Q N -0.509 119.339 119.800 0.080 0.000 2.139 53 Q HA 0.396 4.703 4.340 -0.056 0.000 0.219 53 Q C -0.044 176.013 176.000 0.095 0.000 0.805 53 Q CA -0.028 55.818 55.803 0.072 0.000 1.024 53 Q CB 1.041 29.813 28.738 0.056 0.000 1.163 53 Q HN 0.379 nan 8.270 nan 0.000 0.485 54 A N 1.393 124.280 122.820 0.110 0.000 2.546 54 A HA 0.243 4.530 4.320 -0.056 0.000 0.243 54 A C 0.115 177.853 177.584 0.257 0.000 1.063 54 A CA 0.643 52.772 52.037 0.154 0.000 0.757 54 A CB 0.096 19.116 19.000 0.034 0.000 0.991 54 A HN 0.076 nan 8.150 nan 0.000 0.503 55 T N 2.891 117.646 114.554 0.336 0.000 2.963 55 T HA 0.426 4.742 4.350 -0.056 0.000 0.343 55 T C 0.346 175.125 174.700 0.132 0.000 1.146 55 T CA -0.034 62.195 62.100 0.215 0.000 1.016 55 T CB 0.337 69.280 68.868 0.125 0.000 1.046 55 T HN 0.917 nan 8.240 nan 0.000 0.496 56 S N 3.154 118.791 115.700 -0.106 0.000 2.580 56 S HA 0.478 4.914 4.470 -0.056 0.000 0.274 56 S C 0.842 175.283 174.600 -0.265 0.000 1.329 56 S CA -0.787 57.039 58.200 -0.622 0.000 1.036 56 S CB 0.826 63.686 63.200 -0.566 0.000 0.919 56 S HN 0.582 nan 8.310 nan 0.000 0.515 57 L N 0.646 121.717 121.223 -0.253 0.000 2.600 57 L HA 0.496 4.802 4.340 -0.056 0.000 0.213 57 L C 1.242 178.082 176.870 -0.050 0.000 1.045 57 L CA 0.021 54.798 54.840 -0.103 0.000 0.863 57 L CB 0.167 42.182 42.059 -0.073 0.000 1.189 57 L HN 0.712 nan 8.230 nan 0.000 0.484 58 R N -0.317 120.143 120.500 -0.066 0.000 2.716 58 R HA 0.556 4.862 4.340 -0.056 0.000 0.271 58 R C -2.061 174.184 176.300 -0.092 0.000 1.028 58 R CA -0.586 55.499 56.100 -0.026 0.000 0.883 58 R CB 2.728 32.997 30.300 -0.052 0.000 1.250 58 R HN -0.044 nan 8.270 nan 0.000 0.465 59 I N 2.973 123.462 120.570 -0.134 0.000 2.582 59 I HA 0.495 4.631 4.170 -0.056 0.000 0.292 59 I C -1.879 174.145 176.117 -0.157 0.000 1.066 59 I CA -1.095 60.050 61.300 -0.259 0.000 1.053 59 I CB 1.892 39.524 38.000 -0.613 0.000 1.241 59 I HN 0.546 nan 8.210 nan 0.000 0.421 60 L N 7.741 128.909 121.223 -0.092 0.000 2.436 60 L HA 0.517 4.823 4.340 -0.056 0.000 0.268 60 L C -1.177 175.704 176.870 0.019 0.000 0.974 60 L CA -0.302 54.512 54.840 -0.045 0.000 0.826 60 L CB 1.711 43.746 42.059 -0.040 0.000 1.291 60 L HN 0.607 nan 8.230 nan 0.000 0.406 61 N N 2.971 121.677 118.700 0.010 0.000 2.406 61 N HA 0.136 4.842 4.740 -0.056 0.000 0.251 61 N C -0.099 175.420 175.510 0.014 0.000 1.069 61 N CA -0.134 52.947 53.050 0.052 0.000 0.947 61 N CB 0.641 39.144 38.487 0.026 0.000 1.111 61 N HN 0.753 nan 8.380 nan 0.000 0.497 62 N N 3.136 121.851 118.700 0.024 0.000 2.268 62 N HA 0.137 4.843 4.740 -0.056 0.000 0.204 62 N C 1.014 176.430 175.510 -0.155 0.000 1.124 62 N CA 0.319 53.355 53.050 -0.024 0.000 0.838 62 N CB -0.054 38.455 38.487 0.036 0.000 0.994 62 N HN 0.647 nan 8.380 nan 0.000 0.489 63 G N -0.398 108.319 108.800 -0.139 0.000 2.176 63 G HA2 -0.331 3.595 3.960 -0.056 0.000 0.253 63 G HA3 -0.331 3.595 3.960 -0.056 0.000 0.253 63 G C 0.544 175.266 174.900 -0.297 0.000 0.979 63 G CA 0.685 45.638 45.100 -0.245 0.000 0.641 63 G HN 0.619 nan 8.290 nan 0.000 0.530 64 H N -0.588 118.574 119.070 0.152 0.000 2.926 64 H HA 0.676 5.232 4.556 -0.000 0.000 0.249 64 H C 1.243 176.705 175.328 0.223 0.000 0.963 64 H CA 0.930 57.147 56.048 0.282 0.000 1.158 64 H CB 0.854 30.743 29.762 0.211 0.000 1.445 64 H HN 0.907 nan 8.280 nan 0.000 0.452 65 A N 0.464 123.409 122.820 0.209 0.000 2.594 65 A HA 0.545 4.831 4.320 -0.056 0.000 0.307 65 A C -1.736 175.952 177.584 0.174 0.000 1.203 65 A CA -0.785 51.311 52.037 0.098 0.000 0.644 65 A CB 0.410 19.379 19.000 -0.052 0.000 1.349 65 A HN 0.183 nan 8.150 nan 0.000 0.510 66 F N -0.106 119.948 119.950 0.175 0.000 2.495 66 F HA 0.740 5.220 4.527 -0.079 0.000 0.327 66 F C -0.493 175.325 175.800 0.030 0.000 1.103 66 F CA -0.875 57.141 58.000 0.027 0.000 0.949 66 F CB 1.182 40.129 39.000 -0.090 0.000 1.142 66 F HN 0.473 nan 8.300 nan 0.000 0.457 67 N N 1.868 120.616 118.700 0.080 0.000 2.400 67 N HA 0.531 5.237 4.740 -0.056 0.000 0.288 67 N C -1.525 173.904 175.510 -0.135 0.000 1.024 67 N CA -1.007 52.024 53.050 -0.032 0.000 0.894 67 N CB 2.481 40.943 38.487 -0.041 0.000 1.173 67 N HN 0.435 nan 8.380 nan 0.000 0.487 68 V N 2.264 121.937 119.914 -0.402 0.000 2.364 68 V HA 0.166 4.252 4.120 -0.056 0.000 0.272 68 V C 0.038 175.889 176.094 -0.406 0.000 1.036 68 V CA -0.334 61.612 62.300 -0.589 0.000 0.880 68 V CB 0.652 31.817 31.823 -1.098 0.000 0.991 68 V HN 0.673 nan 8.190 nan 0.000 0.460 69 E N 4.005 124.020 120.200 -0.308 0.000 2.214 69 E HA 0.621 4.937 4.350 -0.056 0.000 0.274 69 E C -1.317 175.098 176.600 -0.308 0.000 0.977 69 E CA -0.422 55.889 56.400 -0.150 0.000 0.827 69 E CB 1.838 31.473 29.700 -0.108 0.000 1.130 69 E HN 0.492 nan 8.360 nan 0.000 0.394 70 F N 0.650 120.589 119.950 -0.018 0.000 2.538 70 F HA 0.182 4.675 4.527 -0.056 0.000 0.325 70 F C 0.332 176.157 175.800 0.041 0.000 1.066 70 F CA -1.031 56.981 58.000 0.020 0.000 0.946 70 F CB 1.254 40.262 39.000 0.013 0.000 1.199 70 F HN 0.297 nan 8.300 nan 0.000 0.473 71 D N 1.805 122.323 120.400 0.197 0.000 2.338 71 D HA 0.062 4.669 4.640 -0.056 0.000 0.255 71 D C -0.099 176.325 176.300 0.207 0.000 1.237 71 D CA -0.036 54.060 54.000 0.161 0.000 0.883 71 D CB 0.429 41.296 40.800 0.111 0.000 1.087 71 D HN 0.535 nan 8.370 nan 0.000 0.485 72 D N 1.024 121.564 120.400 0.234 0.000 2.559 72 D HA -0.047 4.559 4.640 -0.056 0.000 0.234 72 D C 0.733 177.208 176.300 0.291 0.000 1.226 72 D CA -0.252 53.914 54.000 0.277 0.000 0.830 72 D CB -0.343 40.740 40.800 0.471 0.000 1.028 72 D HN 0.171 nan 8.370 nan 0.000 0.492 73 S N -1.304 114.515 115.700 0.199 0.000 2.593 73 S HA 0.121 4.557 4.470 -0.056 0.000 0.217 73 S C 0.547 175.226 174.600 0.132 0.000 0.966 73 S CA -0.157 58.145 58.200 0.169 0.000 0.914 73 S CB -0.010 63.260 63.200 0.117 0.000 0.776 73 S HN 0.215 nan 8.310 nan 0.000 0.523 74 Q N 0.006 119.873 119.800 0.111 0.000 2.511 74 Q HA 0.412 4.718 4.340 -0.056 0.000 0.289 74 Q C -1.784 174.238 176.000 0.037 0.000 1.021 74 Q CA -0.740 55.105 55.803 0.069 0.000 0.785 74 Q CB 1.121 29.893 28.738 0.057 0.000 1.472 74 Q HN -0.044 nan 8.270 nan 0.000 0.411 75 D N 1.170 121.574 120.400 0.007 0.000 2.600 75 D HA 0.098 4.704 4.640 -0.056 0.000 0.226 75 D C -0.140 176.157 176.300 -0.005 0.000 1.119 75 D CA 0.422 54.404 54.000 -0.029 0.000 1.051 75 D CB 0.302 41.075 40.800 -0.045 0.000 1.106 75 D HN 0.340 nan 8.370 nan 0.000 0.491 76 K N 0.336 120.743 120.400 0.013 0.000 2.165 76 K HA 0.273 4.559 4.320 -0.056 0.000 0.213 76 K C 0.704 177.333 176.600 0.049 0.000 1.036 76 K CA 0.087 56.396 56.287 0.038 0.000 0.981 76 K CB 0.095 32.633 32.500 0.063 0.000 1.059 76 K HN 0.139 nan 8.250 nan 0.000 0.457 77 A N 2.126 124.978 122.820 0.054 0.000 2.376 77 A HA 0.369 4.655 4.320 -0.056 0.000 0.298 77 A C -0.352 177.323 177.584 0.152 0.000 1.271 77 A CA -0.400 51.710 52.037 0.122 0.000 0.926 77 A CB -0.525 18.428 19.000 -0.077 0.000 1.141 77 A HN 0.227 nan 8.150 nan 0.000 0.539 78 V N 1.342 121.357 119.914 0.169 0.000 2.876 78 V HA 0.840 4.926 4.120 -0.056 0.000 0.312 78 V C -0.844 175.251 176.094 0.003 0.000 1.085 78 V CA -1.100 61.249 62.300 0.081 0.000 0.945 78 V CB 1.602 33.416 31.823 -0.015 0.000 1.017 78 V HN 0.770 nan 8.190 nan 0.000 0.428 79 L N 3.664 124.833 121.223 -0.091 0.000 2.329 79 L HA 0.888 5.194 4.340 -0.056 0.000 0.279 79 L C -0.246 176.512 176.870 -0.185 0.000 1.014 79 L CA 0.155 54.823 54.840 -0.286 0.000 0.814 79 L CB 1.346 42.980 42.059 -0.708 0.000 1.257 79 L HN 1.012 nan 8.230 nan 0.000 0.424 80 K N 2.426 122.712 120.400 -0.190 0.000 2.556 80 K HA 0.817 5.103 4.320 -0.056 0.000 0.289 80 K C -0.169 176.346 176.600 -0.143 0.000 1.040 80 K CA -0.627 55.590 56.287 -0.117 0.000 0.894 80 K CB 0.906 33.369 32.500 -0.062 0.000 1.547 80 K HN 0.873 nan 8.250 nan 0.000 0.417 81 G N 0.085 108.831 108.800 -0.091 0.000 2.564 81 G HA2 0.039 3.965 3.960 -0.056 0.000 0.273 81 G HA3 0.039 3.965 3.960 -0.056 0.000 0.273 81 G C 0.624 175.458 174.900 -0.111 0.000 1.242 81 G CA 0.340 45.395 45.100 -0.075 0.000 0.951 81 G HN 1.499 nan 8.290 nan 0.000 0.564 82 G N -0.731 108.028 108.800 -0.068 0.000 2.611 82 G HA2 -0.084 3.843 3.960 -0.056 0.000 0.301 82 G HA3 -0.084 3.843 3.960 -0.056 0.000 0.301 82 G C -0.373 174.538 174.900 0.018 0.000 1.233 82 G CA 1.863 46.929 45.100 -0.058 0.000 0.993 82 G HN 1.527 nan 8.290 nan 0.000 0.553 83 P HA 0.248 nan 4.420 nan 0.000 0.255 83 P C 0.708 177.986 177.300 -0.038 0.000 1.248 83 P CA 0.274 63.380 63.100 0.010 0.000 0.807 83 P CB 0.042 31.759 31.700 0.028 0.000 1.150 84 L N 0.665 121.831 121.223 -0.094 0.000 2.371 84 L HA 0.299 4.605 4.340 -0.056 0.000 0.272 84 L C 0.451 177.337 176.870 0.026 0.000 1.124 84 L CA -0.399 54.404 54.840 -0.061 0.000 0.816 84 L CB 0.278 42.240 42.059 -0.161 0.000 1.129 84 L HN -0.237 nan 8.230 nan 0.000 0.448 85 D N 2.225 122.677 120.400 0.087 0.000 2.198 85 D HA 0.503 5.109 4.640 -0.056 0.000 0.245 85 D C 0.571 176.924 176.300 0.088 0.000 1.079 85 D CA 0.557 54.595 54.000 0.064 0.000 0.854 85 D CB 1.797 42.622 40.800 0.042 0.000 1.148 85 D HN 0.763 nan 8.370 nan 0.000 0.456 86 G N 1.569 110.385 108.800 0.026 0.000 2.642 86 G HA2 -0.143 3.784 3.960 -0.056 0.000 0.231 86 G HA3 -0.143 3.784 3.960 -0.056 0.000 0.231 86 G C -0.244 174.673 174.900 0.028 0.000 1.338 86 G CA -0.121 44.968 45.100 -0.019 0.000 0.883 86 G HN 0.668 nan 8.290 nan 0.000 0.570 87 T N -0.890 113.618 114.554 -0.077 0.000 2.887 87 T HA 0.711 5.027 4.350 -0.056 0.000 0.288 87 T C -1.490 173.126 174.700 -0.140 0.000 1.021 87 T CA -0.433 61.652 62.100 -0.025 0.000 1.000 87 T CB 1.227 70.041 68.868 -0.089 0.000 1.034 87 T HN 0.840 nan 8.240 nan 0.000 0.467 88 Y N 1.744 121.928 120.300 -0.195 0.000 2.406 88 Y HA 0.566 5.082 4.550 -0.058 0.000 0.340 88 Y C 0.320 176.083 175.900 -0.227 0.000 0.975 88 Y CA -1.034 56.941 58.100 -0.208 0.000 1.056 88 Y CB 1.762 40.137 38.460 -0.142 0.000 1.210 88 Y HN 0.538 nan 8.280 nan 0.000 0.448 89 R N 2.923 123.204 120.500 -0.365 0.000 2.346 89 R HA 0.518 4.825 4.340 -0.056 0.000 0.311 89 R C -1.137 175.027 176.300 -0.228 0.000 0.983 89 R CA -1.032 54.822 56.100 -0.409 0.000 0.880 89 R CB 0.893 30.657 30.300 -0.894 0.000 1.100 89 R HN 0.725 nan 8.270 nan 0.000 0.453 90 L N 5.541 126.727 121.223 -0.061 0.000 2.455 90 L HA 0.108 4.414 4.340 -0.056 0.000 0.272 90 L C 0.400 177.209 176.870 -0.102 0.000 1.174 90 L CA 0.871 55.543 54.840 -0.280 0.000 0.869 90 L CB 0.744 42.494 42.059 -0.516 0.000 1.130 90 L HN 0.881 nan 8.230 nan 0.000 0.474 91 I N 2.273 122.851 120.570 0.013 0.000 3.971 91 I HA 0.200 4.336 4.170 -0.056 0.000 0.303 91 I C -0.417 175.816 176.117 0.192 0.000 1.233 91 I CA 0.018 61.443 61.300 0.207 0.000 1.346 91 I CB 0.281 38.479 38.000 0.329 0.000 1.273 91 I HN 0.888 nan 8.210 nan 0.000 0.448 92 Q N 0.464 120.332 119.800 0.113 0.000 2.647 92 Q HA 0.386 4.693 4.340 -0.056 0.000 0.283 92 Q C -1.254 174.847 176.000 0.168 0.000 0.943 92 Q CA -0.824 55.083 55.803 0.174 0.000 0.813 92 Q CB 1.264 30.038 28.738 0.061 0.000 1.477 92 Q HN 0.166 nan 8.270 nan 0.000 0.393 93 F N -1.263 118.789 119.950 0.169 0.000 2.611 93 F HA 0.948 5.445 4.527 -0.050 0.000 0.324 93 F C -0.633 175.151 175.800 -0.025 0.000 1.061 93 F CA -0.637 57.356 58.000 -0.012 0.000 0.954 93 F CB 1.882 40.819 39.000 -0.104 0.000 1.301 93 F HN 0.892 nan 8.300 nan 0.000 0.482 94 H N -1.166 117.974 119.070 0.117 0.000 2.902 94 H HA 0.585 5.110 4.556 -0.052 0.000 0.297 94 H C -2.331 172.814 175.328 -0.304 0.000 1.406 94 H CA -1.246 54.718 56.048 -0.140 0.000 1.134 94 H CB 1.450 31.127 29.762 -0.141 0.000 1.833 94 H HN 0.669 nan 8.280 nan 0.000 0.527 95 F N -0.111 119.750 119.950 -0.148 0.000 2.611 95 F HA 0.493 4.982 4.527 -0.064 0.000 0.324 95 F C 0.207 176.020 175.800 0.022 0.000 1.061 95 F CA -0.671 57.346 58.000 0.029 0.000 0.954 95 F CB 1.890 40.997 39.000 0.179 0.000 1.301 95 F HN 0.405 nan 8.300 nan 0.000 0.482 96 H N 0.023 119.410 119.070 0.528 0.000 2.572 96 H HA 0.422 4.948 4.556 -0.050 0.000 0.359 96 H C -1.460 174.210 175.328 0.570 0.000 1.134 96 H CA -0.915 55.356 56.048 0.373 0.000 1.187 96 H CB 2.222 32.151 29.762 0.279 0.000 1.597 96 H HN 0.822 nan 8.280 nan 0.000 0.524 97 W N 1.037 122.577 121.300 0.398 0.000 3.025 97 W HA 0.638 5.253 4.660 -0.074 0.000 0.343 97 W C -0.917 175.809 176.519 0.344 0.000 1.246 97 W CA -1.356 56.187 57.345 0.330 0.000 1.178 97 W CB 0.488 30.172 29.460 0.374 0.000 1.463 97 W HN 0.712 nan 8.180 nan 0.000 0.578 98 G N 0.094 109.188 108.800 0.490 0.000 2.521 98 G HA2 0.398 4.324 3.960 -0.056 0.000 0.323 98 G HA3 0.398 4.324 3.960 -0.056 0.000 0.323 98 G C -0.065 175.069 174.900 0.390 0.000 1.211 98 G CA -0.462 44.876 45.100 0.396 0.000 0.979 98 G HN 0.608 nan 8.290 nan 0.000 0.490 99 S N -1.184 114.699 115.700 0.305 0.000 2.428 99 S HA 0.130 4.566 4.470 -0.056 0.000 0.230 99 S C 0.750 175.461 174.600 0.185 0.000 1.014 99 S CA 0.612 58.951 58.200 0.233 0.000 0.957 99 S CB -0.365 62.947 63.200 0.188 0.000 0.784 99 S HN 0.302 nan 8.310 nan 0.000 0.499 100 L N 0.089 121.415 121.223 0.171 0.000 2.350 100 L HA 0.441 4.747 4.340 -0.056 0.000 0.260 100 L C 0.055 176.981 176.870 0.094 0.000 1.015 100 L CA -0.773 54.134 54.840 0.112 0.000 0.821 100 L CB 1.266 43.381 42.059 0.092 0.000 1.370 100 L HN -0.223 nan 8.230 nan 0.000 0.416 101 D N 1.074 121.507 120.400 0.056 0.000 2.264 101 D HA -0.073 4.533 4.640 -0.056 0.000 0.208 101 D C 1.783 178.088 176.300 0.009 0.000 0.966 101 D CA 1.200 55.222 54.000 0.037 0.000 0.864 101 D CB 0.066 40.876 40.800 0.016 0.000 0.933 101 D HN 0.819 nan 8.370 nan 0.000 0.499 102 G N 0.026 108.826 108.800 -0.000 0.000 2.776 102 G HA2 -0.079 3.847 3.960 -0.056 0.000 0.209 102 G HA3 -0.079 3.847 3.960 -0.056 0.000 0.209 102 G C 0.504 175.355 174.900 -0.081 0.000 1.145 102 G CA 0.197 45.272 45.100 -0.040 0.000 0.791 102 G HN 0.392 nan 8.290 nan 0.000 0.530 103 Q N -3.707 116.048 119.800 -0.076 0.000 2.575 103 Q HA 0.558 4.864 4.340 -0.056 0.000 0.290 103 Q C 0.032 175.880 176.000 -0.253 0.000 0.963 103 Q CA -0.455 55.205 55.803 -0.239 0.000 0.783 103 Q CB 1.313 29.971 28.738 -0.135 0.000 1.467 103 Q HN 0.425 nan 8.270 nan 0.000 0.402 104 G N 0.592 108.956 108.800 -0.726 0.000 3.211 104 G HA2 -0.160 3.766 3.960 -0.056 0.000 0.202 104 G HA3 -0.160 3.766 3.960 -0.056 0.000 0.202 104 G C 0.089 174.773 174.900 -0.361 0.000 1.035 104 G CA 0.095 44.898 45.100 -0.494 0.000 0.846 104 G HN 1.164 nan 8.290 nan 0.000 0.464 105 S N 0.445 116.012 115.700 -0.221 0.000 2.600 105 S HA 0.592 5.028 4.470 -0.056 0.000 0.265 105 S C 0.837 175.423 174.600 -0.024 0.000 1.325 105 S CA 0.632 58.885 58.200 0.088 0.000 1.002 105 S CB 1.999 65.423 63.200 0.374 0.000 0.921 105 S HN 0.369 nan 8.310 nan 0.000 0.554 106 E N 0.459 120.753 120.200 0.156 0.000 2.094 106 E HA 0.048 4.365 4.350 -0.056 0.000 0.193 106 E C -0.120 176.466 176.600 -0.025 0.000 0.950 106 E CA 0.375 56.823 56.400 0.080 0.000 0.842 106 E CB -0.216 29.475 29.700 -0.016 0.000 0.816 106 E HN 0.765 nan 8.360 nan 0.000 0.465 107 H N 0.857 120.043 119.070 0.195 0.000 2.690 107 H HA 0.110 4.632 4.556 -0.057 0.000 0.365 107 H C 0.199 175.691 175.328 0.274 0.000 1.142 107 H CA 0.501 56.675 56.048 0.209 0.000 1.417 107 H CB 0.826 30.745 29.762 0.262 0.000 1.446 107 H HN 0.052 nan 8.280 nan 0.000 0.599 108 T N -1.158 113.513 114.554 0.194 0.000 2.930 108 T HA 0.656 4.973 4.350 -0.056 0.000 0.290 108 T C -0.774 173.905 174.700 -0.036 0.000 1.052 108 T CA -1.013 61.103 62.100 0.027 0.000 1.017 108 T CB 1.277 70.114 68.868 -0.051 0.000 1.137 108 T HN 0.279 nan 8.240 nan 0.000 0.511 109 V N 2.083 121.918 119.914 -0.132 0.000 2.409 109 V HA 0.339 4.425 4.120 -0.056 0.000 0.290 109 V C -0.631 175.377 176.094 -0.142 0.000 1.017 109 V CA -0.749 61.450 62.300 -0.170 0.000 0.841 109 V CB 0.961 32.722 31.823 -0.103 0.000 1.003 109 V HN 1.103 nan 8.190 nan 0.000 0.426 110 D N 4.844 125.160 120.400 -0.140 0.000 2.702 110 D HA -0.194 4.413 4.640 -0.056 0.000 0.233 110 D C 1.080 177.331 176.300 -0.082 0.000 1.164 110 D CA 1.033 54.983 54.000 -0.085 0.000 0.638 110 D CB -0.435 40.339 40.800 -0.044 0.000 1.041 110 D HN 0.808 nan 8.370 nan 0.000 0.422 111 K N -2.759 117.584 120.400 -0.095 0.000 3.553 111 K HA -0.249 4.037 4.320 -0.056 0.000 0.303 111 K C 0.565 177.090 176.600 -0.124 0.000 1.327 111 K CA 1.248 57.481 56.287 -0.089 0.000 0.983 111 K CB -1.415 31.047 32.500 -0.063 0.000 1.275 111 K HN 0.585 nan 8.250 nan 0.000 0.453 112 K N 2.509 122.809 120.400 -0.167 0.000 2.416 112 K HA 0.083 4.370 4.320 -0.056 0.000 0.283 112 K C -0.459 175.956 176.600 -0.309 0.000 1.037 112 K CA 0.340 56.469 56.287 -0.263 0.000 0.995 112 K CB 0.433 32.719 32.500 -0.357 0.000 0.938 112 K HN -0.006 nan 8.250 nan 0.000 0.475 113 K N 3.839 124.054 120.400 -0.308 0.000 2.213 113 K HA 0.175 4.461 4.320 -0.056 0.000 0.270 113 K C -0.849 175.546 176.600 -0.341 0.000 1.002 113 K CA -0.623 55.495 56.287 -0.281 0.000 0.868 113 K CB 0.913 33.242 32.500 -0.286 0.000 1.093 113 K HN 0.391 nan 8.250 nan 0.000 0.454 114 Y N 0.227 120.399 120.300 -0.214 0.000 2.295 114 Y HA 0.090 4.606 4.550 -0.057 0.000 0.331 114 Y C 1.564 177.438 175.900 -0.042 0.000 1.311 114 Y CA 0.014 58.049 58.100 -0.109 0.000 1.430 114 Y CB 0.816 39.256 38.460 -0.032 0.000 1.339 114 Y HN 0.743 nan 8.280 nan 0.000 0.552 115 A N 0.907 123.847 122.820 0.200 0.000 2.015 115 A HA 0.336 4.622 4.320 -0.056 0.000 0.219 115 A C 0.817 178.533 177.584 0.221 0.000 1.163 115 A CA 1.610 53.731 52.037 0.141 0.000 0.646 115 A CB -0.559 18.509 19.000 0.112 0.000 0.806 115 A HN 0.778 nan 8.150 nan 0.000 0.448 116 A N -1.822 121.182 122.820 0.308 0.000 2.540 116 A HA 0.653 4.939 4.320 -0.056 0.000 0.291 116 A C -1.050 176.796 177.584 0.436 0.000 1.083 116 A CA -0.077 52.211 52.037 0.417 0.000 0.650 116 A CB 0.638 19.929 19.000 0.484 0.000 1.292 116 A HN 0.271 nan 8.150 nan 0.000 0.435 117 E N -0.052 120.420 120.200 0.454 0.000 2.321 117 E HA 0.501 4.817 4.350 -0.056 0.000 0.281 117 E C -2.063 174.616 176.600 0.132 0.000 0.910 117 E CA -0.632 55.934 56.400 0.276 0.000 0.770 117 E CB 1.711 31.544 29.700 0.221 0.000 1.225 117 E HN 0.889 nan 8.360 nan 0.000 0.417 118 L N 4.455 125.683 121.223 0.008 0.000 2.307 118 L HA 0.455 4.761 4.340 -0.056 0.000 0.282 118 L C -1.469 175.299 176.870 -0.170 0.000 1.051 118 L CA -0.055 54.579 54.840 -0.343 0.000 0.804 118 L CB 1.052 42.905 42.059 -0.344 0.000 1.197 118 L HN 0.648 nan 8.230 nan 0.000 0.431 119 H N 5.402 124.292 119.070 -0.299 0.000 2.708 119 H HA 0.453 4.975 4.556 -0.058 0.000 0.320 119 H C -1.062 174.150 175.328 -0.193 0.000 0.991 119 H CA -0.834 55.127 56.048 -0.146 0.000 1.243 119 H CB 1.420 31.099 29.762 -0.139 0.000 1.446 119 H HN 0.507 nan 8.280 nan 0.000 0.502 120 L N 4.713 125.975 121.223 0.065 0.000 2.257 120 L HA 0.270 4.577 4.340 -0.056 0.000 0.290 120 L C -0.460 176.372 176.870 -0.063 0.000 1.044 120 L CA -0.654 54.196 54.840 0.017 0.000 0.810 120 L CB 1.122 43.247 42.059 0.111 0.000 1.193 120 L HN 0.352 nan 8.230 nan 0.000 0.425 121 V N 2.954 122.783 119.914 -0.141 0.000 2.394 121 V HA 0.414 4.500 4.120 -0.056 0.000 0.282 121 V C -0.606 175.398 176.094 -0.149 0.000 1.031 121 V CA -0.678 61.615 62.300 -0.011 0.000 0.881 121 V CB 1.088 33.017 31.823 0.177 0.000 0.982 121 V HN 0.645 nan 8.190 nan 0.000 0.451 122 H N 3.225 122.390 119.070 0.158 0.000 2.768 122 H HA 0.625 5.149 4.556 -0.054 0.000 0.371 122 H C -0.827 174.731 175.328 0.384 0.000 1.151 122 H CA -0.725 55.436 56.048 0.189 0.000 1.165 122 H CB 1.518 31.330 29.762 0.082 0.000 1.722 122 H HN 0.775 nan 8.280 nan 0.000 0.543 123 W N 1.088 122.625 121.300 0.395 0.000 2.689 123 W HA 0.453 5.079 4.660 -0.057 0.000 0.340 123 W C -0.592 175.965 176.519 0.064 0.000 1.060 123 W CA -0.893 56.622 57.345 0.283 0.000 1.218 123 W CB 0.882 30.494 29.460 0.254 0.000 1.410 123 W HN 0.451 nan 8.180 nan 0.000 0.528 124 N N 2.736 121.454 118.700 0.030 0.000 2.452 124 N HA 0.026 4.732 4.740 -0.056 0.000 0.266 124 N C 0.500 175.927 175.510 -0.139 0.000 1.175 124 N CA 0.429 53.109 53.050 -0.617 0.000 0.945 124 N CB 0.974 39.078 38.487 -0.639 0.000 1.063 124 N HN 0.523 nan 8.380 nan 0.000 0.472 128 Y N 1.489 121.832 120.300 0.071 0.000 2.458 128 Y HA 0.388 4.904 4.550 -0.057 0.000 0.256 128 Y C 1.733 177.666 175.900 0.056 0.000 1.159 128 Y CA 0.398 58.528 58.100 0.049 0.000 1.261 128 Y CB 1.273 39.738 38.460 0.009 0.000 1.119 128 Y HN 0.445 nan 8.280 nan 0.000 0.524 129 G N 0.558 109.527 108.800 0.280 0.000 2.498 129 G HA2 -0.318 3.608 3.960 -0.056 0.000 0.229 129 G HA3 -0.318 3.608 3.960 -0.056 0.000 0.229 129 G C -0.036 174.837 174.900 -0.045 0.000 1.156 129 G CA 0.602 45.812 45.100 0.184 0.000 0.680 129 G HN 0.482 nan 8.290 nan 0.000 0.512 130 D N -1.877 118.296 120.400 -0.377 0.000 2.665 130 D HA 0.531 5.137 4.640 -0.056 0.000 0.287 130 D C 0.540 176.274 176.300 -0.945 0.000 1.266 130 D CA -0.234 53.141 54.000 -1.042 0.000 0.830 130 D CB -0.145 40.359 40.800 -0.494 0.000 1.356 130 D HN 0.307 nan 8.370 nan 0.000 0.437 131 F N 0.848 120.058 119.950 -1.232 0.000 2.134 131 F HA 0.125 4.621 4.527 -0.052 0.000 0.299 131 F C 2.175 177.787 175.800 -0.312 0.000 1.097 131 F CA 2.460 60.036 58.000 -0.707 0.000 1.264 131 F CB -0.403 38.278 39.000 -0.532 0.000 1.001 131 F HN 0.507 nan 8.300 nan 0.000 0.479 132 G N 0.457 109.183 108.800 -0.124 0.000 2.442 132 G HA2 -0.239 3.687 3.960 -0.056 0.000 0.219 132 G HA3 -0.239 3.687 3.960 -0.056 0.000 0.219 132 G C 1.773 176.547 174.900 -0.210 0.000 1.141 132 G CA 0.710 45.737 45.100 -0.122 0.000 0.763 132 G HN 0.185 nan 8.290 nan 0.000 0.554 133 K N 0.745 121.026 120.400 -0.199 0.000 2.103 133 K HA 0.164 4.450 4.320 -0.056 0.000 0.204 133 K C 2.881 179.323 176.600 -0.263 0.000 1.052 133 K CA 0.982 57.161 56.287 -0.179 0.000 0.945 133 K CB -0.586 31.859 32.500 -0.092 0.000 0.722 133 K HN 0.253 nan 8.250 nan 0.000 0.443 134 A N 1.508 124.186 122.820 -0.238 0.000 1.933 134 A HA -0.128 4.158 4.320 -0.056 0.000 0.218 134 A C 2.250 179.638 177.584 -0.326 0.000 1.175 134 A CA 1.854 53.774 52.037 -0.196 0.000 0.628 134 A CB -0.782 18.254 19.000 0.060 0.000 0.814 134 A HN 0.165 nan 8.150 nan 0.000 0.444 135 V N -2.400 117.249 119.914 -0.442 0.000 3.078 135 V HA -0.184 3.902 4.120 -0.056 0.000 0.265 135 V C 1.544 177.485 176.094 -0.255 0.000 1.122 135 V CA 1.939 64.006 62.300 -0.388 0.000 1.141 135 V CB -1.091 30.437 31.823 -0.491 0.000 0.735 135 V HN 0.645 nan 8.190 nan 0.000 0.498 136 Q N 0.250 119.890 119.800 -0.267 0.000 2.365 136 Q HA 0.207 4.513 4.340 -0.056 0.000 0.203 136 Q C 0.001 175.852 176.000 -0.248 0.000 0.929 136 Q CA 0.170 55.844 55.803 -0.215 0.000 0.948 136 Q CB 0.193 28.817 28.738 -0.190 0.000 1.043 136 Q HN 0.668 nan 8.270 nan 0.000 0.505 137 Q N -0.155 119.456 119.800 -0.314 0.000 2.377 137 Q HA 0.232 4.538 4.340 -0.056 0.000 0.271 137 Q C -2.066 173.850 176.000 -0.140 0.000 1.077 137 Q CA -2.211 53.398 55.803 -0.323 0.000 0.820 137 Q CB 1.479 29.762 28.738 -0.758 0.000 1.347 137 Q HN -0.130 nan 8.270 nan 0.000 0.444 138 P HA -0.113 nan 4.420 nan 0.000 0.223 138 P C 0.155 177.487 177.300 0.054 0.000 1.151 138 P CA 1.265 64.369 63.100 0.007 0.000 0.787 138 P CB 0.300 32.015 31.700 0.026 0.000 0.788 139 D N -1.710 118.759 120.400 0.115 0.000 2.670 139 D HA 0.161 4.768 4.640 -0.056 0.000 0.255 139 D C 1.507 178.008 176.300 0.335 0.000 1.286 139 D CA -0.486 53.642 54.000 0.214 0.000 0.830 139 D CB -0.911 40.028 40.800 0.232 0.000 1.065 139 D HN 0.016 nan 8.370 nan 0.000 0.486 140 G N 0.087 109.009 108.800 0.203 0.000 2.430 140 G HA2 0.147 4.074 3.960 -0.056 0.000 0.216 140 G HA3 0.147 4.074 3.960 -0.056 0.000 0.216 140 G C 0.579 175.667 174.900 0.314 0.000 1.146 140 G CA 0.193 45.428 45.100 0.226 0.000 0.793 140 G HN 0.281 nan 8.290 nan 0.000 0.537 141 L N -0.110 121.267 121.223 0.257 0.000 2.341 141 L HA 0.738 5.044 4.340 -0.056 0.000 0.267 141 L C -0.732 176.182 176.870 0.072 0.000 1.009 141 L CA -1.126 53.864 54.840 0.250 0.000 0.819 141 L CB 2.446 44.538 42.059 0.055 0.000 1.323 141 L HN 0.041 nan 8.230 nan 0.000 0.425 142 A N 2.095 124.876 122.820 -0.065 0.000 2.335 142 A HA 0.717 5.003 4.320 -0.056 0.000 0.304 142 A C -1.051 176.371 177.584 -0.270 0.000 1.118 142 A CA -0.434 51.327 52.037 -0.459 0.000 0.757 142 A CB 1.494 19.926 19.000 -0.945 0.000 1.188 142 A HN 0.335 nan 8.150 nan 0.000 0.460 143 V N 3.428 123.014 119.914 -0.547 0.000 2.370 143 V HA 0.363 4.449 4.120 -0.056 0.000 0.283 143 V C -0.400 175.493 176.094 -0.334 0.000 1.023 143 V CA -0.529 61.456 62.300 -0.525 0.000 0.857 143 V CB 1.292 32.403 31.823 -1.186 0.000 0.985 143 V HN 0.802 nan 8.190 nan 0.000 0.443 144 L N 5.418 126.615 121.223 -0.044 0.000 2.260 144 L HA 0.782 5.088 4.340 -0.056 0.000 0.289 144 L C 0.554 177.503 176.870 0.133 0.000 1.057 144 L CA 0.389 55.238 54.840 0.015 0.000 0.811 144 L CB 0.715 42.802 42.059 0.046 0.000 1.184 144 L HN 0.695 nan 8.230 nan 0.000 0.429 145 G N 6.256 115.165 108.800 0.181 0.000 2.379 145 G HA2 0.655 4.582 3.960 -0.056 0.000 0.327 145 G HA3 0.655 4.582 3.960 -0.056 0.000 0.327 145 G C -0.975 173.883 174.900 -0.069 0.000 1.145 145 G CA -0.460 44.780 45.100 0.232 0.000 0.905 145 G HN 0.603 nan 8.290 nan 0.000 0.466 146 I N 1.526 122.028 120.570 -0.114 0.000 2.512 146 I HA 0.277 4.413 4.170 -0.056 0.000 0.287 146 I C -0.852 175.153 176.117 -0.187 0.000 1.069 146 I CA -0.627 60.566 61.300 -0.178 0.000 1.056 146 I CB 2.057 40.030 38.000 -0.046 0.000 1.229 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.862 125.773 119.950 -0.066 0.000 2.418 147 F HA 0.338 4.831 4.527 -0.057 0.000 0.341 147 F C 0.031 175.772 175.800 -0.099 0.000 1.120 147 F CA -0.269 57.607 58.000 -0.206 0.000 1.232 147 F CB 0.510 38.982 39.000 -0.880 0.000 1.175 147 F HN 0.150 nan 8.300 nan 0.000 0.569 148 L N 3.221 124.602 121.223 0.262 0.000 2.322 148 L HA 0.445 4.751 4.340 -0.056 0.000 0.281 148 L C -0.226 176.805 176.870 0.268 0.000 1.014 148 L CA -0.773 54.202 54.840 0.224 0.000 0.815 148 L CB 1.593 43.789 42.059 0.228 0.000 1.247 148 L HN 0.595 nan 8.230 nan 0.000 0.421 149 K N 1.653 122.186 120.400 0.221 0.000 2.281 149 K HA 0.801 5.087 4.320 -0.056 0.000 0.242 149 K C -1.190 175.465 176.600 0.092 0.000 0.971 149 K CA -0.923 55.485 56.287 0.203 0.000 0.834 149 K CB 1.936 34.576 32.500 0.233 0.000 1.181 149 K HN 0.163 nan 8.250 nan 0.000 0.435 150 V N 1.662 121.608 119.914 0.054 0.000 2.406 150 V HA 0.480 4.566 4.120 -0.056 0.000 0.272 150 V C 0.481 176.581 176.094 0.010 0.000 1.043 150 V CA 0.676 62.982 62.300 0.009 0.000 0.915 150 V CB 0.349 32.168 31.823 -0.007 0.000 0.988 150 V HN 1.111 nan 8.190 nan 0.000 0.466 151 G N 3.539 112.339 108.800 0.001 0.000 3.183 151 G HA2 0.157 4.083 3.960 -0.056 0.000 0.140 151 G HA3 0.157 4.083 3.960 -0.056 0.000 0.140 151 G C -0.125 174.772 174.900 -0.005 0.000 1.209 151 G CA -0.112 44.989 45.100 0.002 0.000 1.438 151 G HN 0.524 nan 8.290 nan 0.000 0.700 152 S N 1.138 116.839 115.700 0.002 0.000 2.568 152 S HA 0.534 4.970 4.470 -0.056 0.000 0.282 152 S C 0.774 175.371 174.600 -0.006 0.000 1.338 152 S CA 0.219 58.419 58.200 -0.000 0.000 1.045 152 S CB 1.096 64.300 63.200 0.007 0.000 0.873 152 S HN 1.159 nan 8.310 nan 0.000 0.516 153 A N 2.128 124.942 122.820 -0.010 0.000 2.425 153 A HA 0.377 4.663 4.320 -0.056 0.000 0.242 153 A C 0.237 177.823 177.584 0.005 0.000 1.077 153 A CA -0.120 51.908 52.037 -0.014 0.000 0.781 153 A CB 0.065 19.057 19.000 -0.013 0.000 1.020 153 A HN 0.600 nan 8.150 nan 0.000 0.494 154 K N 2.274 122.680 120.400 0.011 0.000 2.292 154 K HA 0.458 4.744 4.320 -0.056 0.000 0.270 154 K C -2.289 174.347 176.600 0.060 0.000 1.062 154 K CA -2.133 54.179 56.287 0.042 0.000 0.916 154 K CB 1.125 33.663 32.500 0.063 0.000 1.166 154 K HN 0.278 nan 8.250 nan 0.000 0.458 155 P HA -0.080 nan 4.420 nan 0.000 0.216 155 P C 0.886 178.246 177.300 0.100 0.000 1.150 155 P CA 0.988 64.124 63.100 0.061 0.000 0.837 155 P CB 0.286 32.011 31.700 0.041 0.000 0.786 156 G N -0.604 108.263 108.800 0.112 0.000 2.559 156 G HA2 -0.171 3.755 3.960 -0.056 0.000 0.216 156 G HA3 -0.171 3.755 3.960 -0.056 0.000 0.216 156 G C 1.272 176.369 174.900 0.330 0.000 1.126 156 G CA 0.123 45.317 45.100 0.157 0.000 0.778 156 G HN 0.236 nan 8.290 nan 0.000 0.543 157 L N -0.222 121.168 121.223 0.279 0.000 2.446 157 L HA 0.266 4.572 4.340 -0.056 0.000 0.219 157 L C 2.502 179.531 176.870 0.264 0.000 1.116 157 L CA 1.090 56.123 54.840 0.322 0.000 0.844 157 L CB 0.016 42.198 42.059 0.206 0.000 0.970 157 L HN 0.192 nan 8.230 nan 0.000 0.457 158 Q N -0.113 119.807 119.800 0.200 0.000 2.124 158 Q HA -0.210 4.097 4.340 -0.056 0.000 0.202 158 Q C 1.937 178.039 176.000 0.171 0.000 0.977 158 Q CA 1.561 57.444 55.803 0.132 0.000 0.850 158 Q CB -0.013 28.779 28.738 0.090 0.000 0.901 158 Q HN 0.209 nan 8.270 nan 0.000 0.429 159 K N -0.738 119.829 120.400 0.279 0.000 2.103 159 K HA -0.073 4.213 4.320 -0.056 0.000 0.207 159 K C 1.938 178.749 176.600 0.351 0.000 1.048 159 K CA 1.198 57.682 56.287 0.328 0.000 0.930 159 K CB -0.822 31.927 32.500 0.414 0.000 0.716 159 K HN 0.117 nan 8.250 nan 0.000 0.444 160 V N 0.160 120.241 119.914 0.279 0.000 2.307 160 V HA -0.189 3.898 4.120 -0.056 0.000 0.245 160 V C 2.243 178.247 176.094 -0.149 0.000 1.045 160 V CA 1.368 63.652 62.300 -0.026 0.000 1.024 160 V CB -0.442 31.389 31.823 0.012 0.000 0.651 160 V HN -0.005 nan 8.190 nan 0.000 0.449 161 V N 0.329 120.229 119.914 -0.023 0.000 2.392 161 V HA -0.284 3.802 4.120 -0.056 0.000 0.249 161 V C 2.229 178.271 176.094 -0.086 0.000 1.059 161 V CA 2.255 64.519 62.300 -0.059 0.000 1.051 161 V CB -0.678 31.133 31.823 -0.020 0.000 0.658 161 V HN 0.568 nan 8.190 nan 0.000 0.455 162 D N -0.782 119.603 120.400 -0.026 0.000 2.269 162 D HA -0.079 4.528 4.640 -0.056 0.000 0.208 162 D C 1.908 178.180 176.300 -0.046 0.000 0.963 162 D CA 0.859 54.848 54.000 -0.019 0.000 0.864 162 D CB 0.129 40.946 40.800 0.028 0.000 0.936 162 D HN 0.347 nan 8.370 nan 0.000 0.505 163 V N 0.608 120.473 119.914 -0.082 0.000 3.406 163 V HA -0.012 4.074 4.120 -0.056 0.000 0.263 163 V C 2.100 178.064 176.094 -0.217 0.000 1.172 163 V CA 0.370 62.599 62.300 -0.117 0.000 1.140 163 V CB -0.129 31.640 31.823 -0.089 0.000 0.784 163 V HN 0.146 nan 8.190 nan 0.000 0.467 164 L N -0.129 120.927 121.223 -0.279 0.000 2.083 164 L HA -0.157 4.149 4.340 -0.056 0.000 0.209 164 L C 2.381 179.139 176.870 -0.186 0.000 1.083 164 L CA 1.928 56.576 54.840 -0.320 0.000 0.752 164 L CB -0.699 41.134 42.059 -0.377 0.000 0.899 164 L HN 0.358 nan 8.230 nan 0.000 0.433 165 D N 0.101 120.424 120.400 -0.127 0.000 2.182 165 D HA -0.180 4.426 4.640 -0.056 0.000 0.201 165 D C 2.277 178.530 176.300 -0.078 0.000 0.986 165 D CA 1.500 55.450 54.000 -0.084 0.000 0.847 165 D CB 0.120 40.886 40.800 -0.058 0.000 0.942 165 D HN 0.320 nan 8.370 nan 0.000 0.467 166 S N -0.301 115.346 115.700 -0.088 0.000 2.515 166 S HA -0.086 4.350 4.470 -0.056 0.000 0.231 166 S C 1.459 176.011 174.600 -0.081 0.000 0.987 166 S CA 0.380 58.537 58.200 -0.072 0.000 0.936 166 S CB -0.631 62.532 63.200 -0.063 0.000 0.766 166 S HN 0.471 nan 8.310 nan 0.000 0.528 167 I N -2.367 118.138 120.570 -0.108 0.000 2.979 167 I HA 0.507 4.643 4.170 -0.056 0.000 0.337 167 I C 0.919 176.989 176.117 -0.078 0.000 1.453 167 I CA -0.800 60.442 61.300 -0.097 0.000 0.891 167 I CB 0.487 38.408 38.000 -0.132 0.000 1.887 167 I HN -0.055 nan 8.210 nan 0.000 0.546 168 K N 1.760 122.123 120.400 -0.062 0.000 2.063 168 K HA -0.073 4.213 4.320 -0.056 0.000 0.208 168 K C 0.738 177.324 176.600 -0.022 0.000 1.048 168 K CA 1.976 58.237 56.287 -0.043 0.000 0.928 168 K CB 0.073 32.553 32.500 -0.033 0.000 0.713 168 K HN 0.708 nan 8.250 nan 0.000 0.442 169 T N -1.483 113.059 114.554 -0.020 0.000 2.932 169 T HA 0.239 4.555 4.350 -0.056 0.000 0.289 169 T C -0.705 173.987 174.700 -0.013 0.000 1.039 169 T CA -1.123 60.971 62.100 -0.009 0.000 1.024 169 T CB 1.865 70.728 68.868 -0.008 0.000 1.090 169 T HN 0.141 nan 8.240 nan 0.000 0.496 170 K N 0.442 120.835 120.400 -0.012 0.000 2.491 170 K HA 0.288 4.575 4.320 -0.056 0.000 0.279 170 K C 1.406 177.981 176.600 -0.041 0.000 1.026 170 K CA 1.277 57.543 56.287 -0.034 0.000 1.070 170 K CB -0.752 31.714 32.500 -0.057 0.000 0.887 170 K HN 1.187 nan 8.250 nan 0.000 0.481 171 G N 2.691 111.465 108.800 -0.044 0.000 2.199 171 G HA2 -0.209 3.717 3.960 -0.056 0.000 0.254 171 G HA3 -0.209 3.717 3.960 -0.056 0.000 0.254 171 G C -0.459 174.420 174.900 -0.035 0.000 0.982 171 G CA 0.123 45.199 45.100 -0.041 0.000 0.632 171 G HN 0.548 nan 8.290 nan 0.000 0.529 172 K N 1.328 121.707 120.400 -0.034 0.000 2.218 172 K HA 0.691 4.978 4.320 -0.056 0.000 0.276 172 K C 0.586 177.159 176.600 -0.046 0.000 1.022 172 K CA 0.278 56.542 56.287 -0.038 0.000 0.946 172 K CB 1.478 33.954 32.500 -0.040 0.000 1.000 172 K HN 0.791 nan 8.250 nan 0.000 0.468 173 S N -0.368 115.304 115.700 -0.047 0.000 2.661 173 S HA 0.911 5.348 4.470 -0.056 0.000 0.285 173 S C -1.135 173.432 174.600 -0.054 0.000 1.138 173 S CA -0.915 57.251 58.200 -0.057 0.000 0.855 173 S CB 2.178 65.349 63.200 -0.047 0.000 1.136 173 S HN 0.612 nan 8.310 nan 0.000 0.484 174 A N 0.668 123.454 122.820 -0.058 0.000 2.549 174 A HA 0.668 4.954 4.320 -0.056 0.000 0.297 174 A C -1.373 176.216 177.584 0.008 0.000 1.061 174 A CA -0.827 51.194 52.037 -0.028 0.000 0.690 174 A CB 0.859 19.839 19.000 -0.033 0.000 1.287 174 A HN 0.793 nan 8.150 nan 0.000 0.402 175 D N 0.425 120.842 120.400 0.027 0.000 2.583 175 D HA 0.217 4.823 4.640 -0.056 0.000 0.232 175 D C -1.091 175.295 176.300 0.143 0.000 1.128 175 D CA 1.704 55.733 54.000 0.049 0.000 0.859 175 D CB 0.265 41.080 40.800 0.025 0.000 1.169 175 D HN 0.369 nan 8.370 nan 0.000 0.481 176 F N 2.019 121.918 119.950 -0.086 0.000 3.065 176 F HA 0.078 4.579 4.527 -0.044 0.000 0.383 176 F C -0.173 175.581 175.800 -0.078 0.000 1.259 176 F CA -0.525 57.423 58.000 -0.088 0.000 1.217 176 F CB 0.469 39.381 39.000 -0.145 0.000 2.042 176 F HN 0.106 nan 8.300 nan 0.000 0.641 177 T N -0.921 113.529 114.554 -0.174 0.000 2.927 177 T HA 0.329 4.646 4.350 -0.056 0.000 0.281 177 T C 0.503 175.077 174.700 -0.210 0.000 0.998 177 T CA -0.472 61.532 62.100 -0.160 0.000 1.019 177 T CB 1.337 70.156 68.868 -0.082 0.000 1.061 177 T HN 0.452 nan 8.240 nan 0.000 0.518 178 N N -0.751 117.881 118.700 -0.113 0.000 2.741 178 N HA -0.177 4.529 4.740 -0.056 0.000 0.250 178 N C -0.840 174.621 175.510 -0.082 0.000 1.115 178 N CA 0.412 53.416 53.050 -0.077 0.000 0.724 178 N CB -1.454 36.989 38.487 -0.074 0.000 1.090 178 N HN 0.722 nan 8.380 nan 0.000 0.558 179 F N 2.027 121.851 119.950 -0.209 0.000 2.410 179 F HA 0.308 4.806 4.527 -0.048 0.000 0.348 179 F C 0.386 176.267 175.800 0.136 0.000 1.106 179 F CA -0.823 57.111 58.000 -0.110 0.000 1.163 179 F CB 0.790 39.711 39.000 -0.131 0.000 1.129 179 F HN -0.124 nan 8.300 nan 0.000 0.516 180 D N 8.512 128.387 120.400 -0.876 0.000 2.412 180 D HA 0.273 4.879 4.640 -0.056 0.000 0.224 180 D C -1.860 174.131 176.300 -0.515 0.000 1.093 180 D CA -2.355 51.380 54.000 -0.442 0.000 0.850 180 D CB 1.645 42.283 40.800 -0.270 0.000 1.046 180 D HN 0.304 nan 8.370 nan 0.000 0.507 181 P HA -0.015 nan 4.420 nan 0.000 0.237 181 P C 1.038 178.410 177.300 0.120 0.000 1.178 181 P CA 0.216 63.377 63.100 0.101 0.000 0.766 181 P CB 0.436 32.165 31.700 0.048 0.000 0.876 182 R N -0.029 120.543 120.500 0.120 0.000 2.159 182 R HA -0.035 4.271 4.340 -0.056 0.000 0.237 182 R C 2.403 178.729 176.300 0.042 0.000 1.131 182 R CA 1.371 57.539 56.100 0.114 0.000 0.982 182 R CB -1.033 29.309 30.300 0.071 0.000 0.868 182 R HN 0.235 nan 8.270 nan 0.000 0.453 183 G N 0.153 108.949 108.800 -0.007 0.000 2.776 183 G HA2 -0.079 3.847 3.960 -0.056 0.000 0.209 183 G HA3 -0.079 3.847 3.960 -0.056 0.000 0.209 183 G C 1.071 176.017 174.900 0.076 0.000 1.145 183 G CA 0.098 45.205 45.100 0.012 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.064 121.214 121.223 0.091 0.000 2.693 184 L HA 0.401 4.707 4.340 -0.056 0.000 0.235 184 L C 0.322 177.231 176.870 0.064 0.000 1.127 184 L CA -0.171 54.730 54.840 0.102 0.000 0.914 184 L CB 0.216 42.308 42.059 0.056 0.000 1.193 184 L HN 0.049 nan 8.230 nan 0.000 0.502 185 L N 1.766 123.019 121.223 0.049 0.000 2.334 185 L HA 0.399 4.705 4.340 -0.056 0.000 0.277 185 L C -1.863 175.014 176.870 0.012 0.000 1.075 185 L CA -1.816 53.037 54.840 0.022 0.000 0.804 185 L CB 0.895 42.955 42.059 0.000 0.000 1.174 185 L HN -0.157 nan 8.230 nan 0.000 0.438 186 P HA 0.026 nan 4.420 nan 0.000 0.277 186 P C 0.103 177.390 177.300 -0.021 0.000 1.276 186 P CA -0.380 62.718 63.100 -0.004 0.000 0.788 186 P CB 0.957 32.653 31.700 -0.008 0.000 1.114 187 E N -0.184 120.001 120.200 -0.025 0.000 2.107 187 E HA -0.072 4.245 4.350 -0.056 0.000 0.191 187 E C 0.465 177.036 176.600 -0.048 0.000 0.982 187 E CA 0.530 56.911 56.400 -0.033 0.000 0.809 187 E CB 0.002 29.685 29.700 -0.030 0.000 0.756 187 E HN 0.356 nan 8.360 nan 0.000 0.459 188 S N -0.295 115.367 115.700 -0.063 0.000 2.541 188 S HA 0.288 4.724 4.470 -0.056 0.000 0.283 188 S C 0.429 174.982 174.600 -0.077 0.000 1.196 188 S CA -0.703 57.447 58.200 -0.084 0.000 1.062 188 S CB 1.120 64.242 63.200 -0.130 0.000 1.009 188 S HN 0.306 nan 8.310 nan 0.000 0.502 189 L N 2.809 123.999 121.223 -0.056 0.000 2.741 189 L HA 0.297 4.604 4.340 -0.056 0.000 0.237 189 L C -0.151 176.751 176.870 0.054 0.000 1.178 189 L CA -0.342 54.491 54.840 -0.012 0.000 0.973 189 L CB -0.233 41.818 42.059 -0.013 0.000 1.255 189 L HN 0.531 nan 8.230 nan 0.000 0.498 190 D N 1.490 121.840 120.400 -0.083 0.000 2.525 190 D HA 0.104 4.710 4.640 -0.056 0.000 0.235 190 D C -0.391 175.825 176.300 -0.140 0.000 1.137 190 D CA 0.915 54.801 54.000 -0.190 0.000 0.868 190 D CB 0.416 40.869 40.800 -0.578 0.000 1.180 190 D HN 0.171 nan 8.370 nan 0.000 0.465 191 Y N -0.969 119.283 120.300 -0.081 0.000 2.625 191 Y HA 0.631 5.147 4.550 -0.056 0.000 0.338 191 Y C -1.386 174.503 175.900 -0.019 0.000 1.123 191 Y CA -1.493 56.554 58.100 -0.088 0.000 1.046 191 Y CB 1.003 39.459 38.460 -0.008 0.000 1.299 191 Y HN 0.220 nan 8.280 nan 0.000 0.464 192 W N 0.985 122.552 121.300 0.445 0.000 2.570 192 W HA 0.634 5.259 4.660 -0.058 0.000 0.337 192 W C -0.649 176.134 176.519 0.440 0.000 1.067 192 W CA -0.718 56.831 57.345 0.341 0.000 1.229 192 W CB 2.273 31.903 29.460 0.284 0.000 1.355 192 W HN 0.723 nan 8.180 nan 0.000 0.555 193 T N 2.417 117.341 114.554 0.617 0.000 2.916 193 T HA 0.673 4.990 4.350 -0.056 0.000 0.305 193 T C -1.726 173.247 174.700 0.455 0.000 1.119 193 T CA -0.228 62.152 62.100 0.467 0.000 1.008 193 T CB 1.427 70.512 68.868 0.362 0.000 1.129 193 T HN 0.324 nan 8.240 nan 0.000 0.480 194 Y N 1.629 122.074 120.300 0.242 0.000 2.641 194 Y HA 0.739 5.255 4.550 -0.057 0.000 0.333 194 Y C -3.295 172.743 175.900 0.231 0.000 1.174 194 Y CA -2.486 55.734 58.100 0.200 0.000 1.057 194 Y CB 0.588 39.152 38.460 0.173 0.000 1.322 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.522 nan 4.420 nan 0.000 0.286 195 P C -0.422 176.963 177.300 0.142 0.000 1.269 195 P CA 0.389 63.527 63.100 0.064 0.000 0.787 195 P CB 1.870 33.643 31.700 0.122 0.000 0.920 196 G N 1.579 110.461 108.800 0.137 0.000 2.976 196 G HA2 0.652 4.578 3.960 -0.056 0.000 0.276 196 G HA3 0.652 4.578 3.960 -0.056 0.000 0.276 196 G C -1.031 174.053 174.900 0.307 0.000 1.207 196 G CA -0.407 44.891 45.100 0.331 0.000 0.803 196 G HN 0.637 nan 8.290 nan 0.000 0.572 197 S N -1.421 114.535 115.700 0.427 0.000 2.697 197 S HA 0.710 5.146 4.470 -0.056 0.000 0.289 197 S C -0.412 174.428 174.600 0.400 0.000 1.149 197 S CA -0.772 57.603 58.200 0.291 0.000 0.850 197 S CB 1.042 64.360 63.200 0.197 0.000 1.151 197 S HN 0.658 nan 8.310 nan 0.000 0.491 198 L N 1.609 122.960 121.223 0.214 0.000 2.514 198 L HA 0.195 4.501 4.340 -0.056 0.000 0.280 198 L C 1.810 178.810 176.870 0.216 0.000 1.223 198 L CA 0.231 55.198 54.840 0.212 0.000 0.864 198 L CB 0.350 42.445 42.059 0.060 0.000 1.118 198 L HN 1.098 nan 8.230 nan 0.000 0.494 199 T N -3.332 111.394 114.554 0.286 0.000 3.086 199 T HA 0.065 4.382 4.350 -0.056 0.000 0.250 199 T C 0.586 175.391 174.700 0.176 0.000 1.074 199 T CA 0.166 62.410 62.100 0.241 0.000 0.988 199 T CB -0.185 68.838 68.868 0.258 0.000 0.988 199 T HN 0.735 nan 8.240 nan 0.000 0.530 200 T N -0.713 113.794 114.554 -0.078 0.000 2.924 200 T HA 0.649 4.965 4.350 -0.056 0.000 0.291 200 T C -3.322 170.765 174.700 -1.022 0.000 1.045 200 T CA -2.520 59.169 62.100 -0.685 0.000 1.015 200 T CB 1.611 70.153 68.868 -0.543 0.000 1.103 200 T HN -0.214 nan 8.240 nan 0.000 0.496 201 P HA 0.100 nan 4.420 nan 0.000 0.264 201 P C -1.648 175.021 177.300 -1.052 0.000 1.179 201 P CA -0.932 61.044 63.100 -1.872 0.000 0.763 201 P CB 0.056 29.941 31.700 -3.024 0.000 0.806 202 P HA 0.082 nan 4.420 nan 0.000 0.249 202 P C 0.209 177.283 177.300 -0.376 0.000 1.241 202 P CA 0.254 62.970 63.100 -0.640 0.000 0.781 202 P CB -0.010 31.599 31.700 -0.152 0.000 1.088 203 L N -2.626 118.384 121.223 -0.355 0.000 4.040 203 L HA -0.201 4.106 4.340 -0.056 0.000 0.410 203 L C 0.352 177.202 176.870 -0.033 0.000 1.187 203 L CA 0.040 54.788 54.840 -0.153 0.000 0.956 203 L CB -2.170 39.821 42.059 -0.114 0.000 2.022 203 L HN 0.090 nan 8.230 nan 0.000 0.897 204 L N 0.626 121.823 121.223 -0.043 0.000 2.456 204 L HA 0.035 4.341 4.340 -0.056 0.000 0.272 204 L C 1.253 178.133 176.870 0.016 0.000 1.189 204 L CA 0.399 55.230 54.840 -0.016 0.000 0.846 204 L CB 0.259 42.287 42.059 -0.052 0.000 1.111 204 L HN 0.139 nan 8.230 nan 0.000 0.475 205 E N 2.096 122.309 120.200 0.022 0.000 2.122 205 E HA 0.084 4.400 4.350 -0.056 0.000 0.288 205 E C 0.128 176.741 176.600 0.023 0.000 1.260 205 E CA -0.236 56.193 56.400 0.049 0.000 1.344 205 E CB 0.114 29.848 29.700 0.058 0.000 1.337 205 E HN 0.719 nan 8.360 nan 0.000 0.484 206 C N -1.349 117.955 119.300 0.007 0.000 3.386 206 C HA 0.412 4.839 4.460 -0.056 0.000 0.279 206 C C 0.356 175.327 174.990 -0.031 0.000 1.508 206 C CA -0.626 58.376 59.018 -0.027 0.000 1.801 206 C CB -0.887 26.804 27.740 -0.081 0.000 2.798 206 C HN 0.120 nan 8.230 nan 0.000 0.605 207 V N 2.171 122.058 119.914 -0.046 0.000 2.459 207 V HA 0.450 4.536 4.120 -0.056 0.000 0.295 207 V C 0.102 176.058 176.094 -0.230 0.000 1.029 207 V CA 0.296 62.474 62.300 -0.203 0.000 0.874 207 V CB 1.779 33.361 31.823 -0.402 0.000 0.985 207 V HN 0.431 nan 8.190 nan 0.000 0.438 208 T N 4.617 119.004 114.554 -0.280 0.000 2.723 208 T HA 0.251 4.567 4.350 -0.056 0.000 0.297 208 T C -0.439 173.996 174.700 -0.441 0.000 0.925 208 T CA 0.009 61.941 62.100 -0.281 0.000 1.030 208 T CB -0.020 68.705 68.868 -0.239 0.000 0.905 208 T HN 0.557 nan 8.240 nan 0.000 0.502 209 W N 3.525 124.594 121.300 -0.384 0.000 2.272 209 W HA 0.534 5.157 4.660 -0.061 0.000 0.318 209 W C 0.040 176.416 176.519 -0.239 0.000 1.255 209 W CA -0.716 56.406 57.345 -0.371 0.000 1.200 209 W CB 0.505 29.583 29.460 -0.635 0.000 1.170 209 W HN 0.464 nan 8.180 nan 0.000 0.549 210 I N 4.515 125.112 120.570 0.045 0.000 2.439 210 I HA 0.220 4.356 4.170 -0.056 0.000 0.283 210 I C -0.862 175.326 176.117 0.118 0.000 1.023 210 I CA -0.894 60.410 61.300 0.007 0.000 1.100 210 I CB 1.060 38.884 38.000 -0.293 0.000 1.238 210 I HN -0.094 nan 8.210 nan 0.000 0.445 211 V N 7.025 127.087 119.914 0.248 0.000 2.357 211 V HA 0.375 4.461 4.120 -0.056 0.000 0.284 211 V C 0.351 176.593 176.094 0.247 0.000 1.018 211 V CA -0.615 61.789 62.300 0.172 0.000 0.841 211 V CB 1.639 33.534 31.823 0.120 0.000 0.991 211 V HN 0.503 nan 8.190 nan 0.000 0.437 212 L N 4.224 125.487 121.223 0.067 0.000 2.456 212 L HA 0.246 4.552 4.340 -0.056 0.000 0.272 212 L C 1.669 178.581 176.870 0.070 0.000 1.189 212 L CA 0.039 54.902 54.840 0.039 0.000 0.846 212 L CB 0.558 42.606 42.059 -0.020 0.000 1.111 212 L HN 0.717 nan 8.230 nan 0.000 0.475 213 K N 2.213 122.505 120.400 -0.179 0.000 2.103 213 K HA -0.072 4.215 4.320 -0.056 0.000 0.204 213 K C 0.674 177.279 176.600 0.009 0.000 1.052 213 K CA 0.755 56.898 56.287 -0.241 0.000 0.945 213 K CB 0.245 32.202 32.500 -0.906 0.000 0.722 213 K HN 0.618 nan 8.250 nan 0.000 0.443 214 E N 2.613 122.773 120.200 -0.068 0.000 2.223 214 E HA 0.138 4.454 4.350 -0.056 0.000 0.282 214 E C -2.354 174.269 176.600 0.038 0.000 1.046 214 E CA -2.634 53.755 56.400 -0.017 0.000 0.857 214 E CB 0.927 30.589 29.700 -0.063 0.000 1.055 214 E HN 0.138 nan 8.360 nan 0.000 0.409 215 P HA 0.134 nan 4.420 nan 0.000 0.276 215 P C -0.198 177.138 177.300 0.060 0.000 1.244 215 P CA -0.256 62.873 63.100 0.048 0.000 0.801 215 P CB 0.780 32.492 31.700 0.021 0.000 1.006 216 I N -2.250 118.363 120.570 0.072 0.000 2.664 216 I HA 0.523 4.659 4.170 -0.056 0.000 0.308 216 I C 0.212 176.379 176.117 0.083 0.000 0.984 216 I CA -0.798 60.545 61.300 0.073 0.000 1.213 216 I CB 1.472 39.522 38.000 0.083 0.000 1.379 216 I HN 0.142 nan 8.210 nan 0.000 0.501 217 S N 3.186 118.924 115.700 0.063 0.000 2.508 217 S HA 0.679 5.116 4.470 -0.056 0.000 0.284 217 S C -0.411 174.206 174.600 0.029 0.000 1.192 217 S CA -0.552 57.678 58.200 0.050 0.000 1.070 217 S CB 0.984 64.206 63.200 0.037 0.000 1.004 217 S HN 0.706 nan 8.310 nan 0.000 0.493 218 V N 2.436 122.350 119.914 0.001 0.000 3.040 218 V HA 0.903 4.989 4.120 -0.056 0.000 0.312 218 V C -0.057 175.995 176.094 -0.070 0.000 1.115 218 V CA -0.872 61.396 62.300 -0.054 0.000 0.998 218 V CB 1.481 33.225 31.823 -0.131 0.000 1.042 218 V HN 0.920 nan 8.190 nan 0.000 0.433 219 S N 1.029 116.674 115.700 -0.092 0.000 2.652 219 S HA 0.357 4.793 4.470 -0.056 0.000 0.270 219 S C 1.287 175.821 174.600 -0.110 0.000 1.243 219 S CA 0.358 58.511 58.200 -0.078 0.000 0.999 219 S CB 1.270 64.432 63.200 -0.064 0.000 0.973 219 S HN 1.341 nan 8.310 nan 0.000 0.544 220 S N 0.745 116.398 115.700 -0.079 0.000 2.370 220 S HA -0.175 4.262 4.470 -0.056 0.000 0.226 220 S C 1.596 176.134 174.600 -0.104 0.000 1.033 220 S CA 1.943 60.095 58.200 -0.081 0.000 1.011 220 S CB -0.860 62.312 63.200 -0.047 0.000 0.852 220 S HN 0.810 nan 8.310 nan 0.000 0.457 221 E N 1.064 121.210 120.200 -0.090 0.000 2.110 221 E HA -0.144 4.172 4.350 -0.056 0.000 0.193 221 E C 2.341 178.855 176.600 -0.143 0.000 0.988 221 E CA 1.338 57.683 56.400 -0.092 0.000 0.804 221 E CB -0.254 29.407 29.700 -0.065 0.000 0.745 221 E HN 0.627 nan 8.360 nan 0.000 0.458 222 Q N 0.016 119.703 119.800 -0.188 0.000 2.020 222 Q HA -0.126 4.180 4.340 -0.056 0.000 0.202 222 Q C 2.375 178.067 176.000 -0.515 0.000 0.982 222 Q CA 1.492 57.118 55.803 -0.296 0.000 0.838 222 Q CB -0.326 28.232 28.738 -0.299 0.000 0.899 222 Q HN 0.220 nan 8.270 nan 0.000 0.423 223 V N 0.879 120.477 119.914 -0.526 0.000 2.626 223 V HA -0.195 3.891 4.120 -0.056 0.000 0.252 223 V C 1.957 177.847 176.094 -0.340 0.000 1.067 223 V CA 1.179 63.088 62.300 -0.651 0.000 1.081 223 V CB -0.253 31.311 31.823 -0.432 0.000 0.686 223 V HN 0.331 nan 8.190 nan 0.000 0.468 224 L N -0.342 120.763 121.223 -0.198 0.000 2.042 224 L HA -0.215 4.091 4.340 -0.056 0.000 0.210 224 L C 2.640 179.469 176.870 -0.068 0.000 1.076 224 L CA 2.043 56.830 54.840 -0.087 0.000 0.749 224 L CB -0.530 41.492 42.059 -0.060 0.000 0.893 224 L HN 0.282 nan 8.230 nan 0.000 0.432 225 K N -0.896 119.443 120.400 -0.102 0.000 2.148 225 K HA -0.140 4.146 4.320 -0.056 0.000 0.204 225 K C 2.059 178.662 176.600 0.004 0.000 1.050 225 K CA 1.064 57.319 56.287 -0.053 0.000 0.942 225 K CB -0.167 32.292 32.500 -0.068 0.000 0.724 225 K HN 0.066 nan 8.250 nan 0.000 0.446 226 F N 1.618 121.338 119.950 -0.382 0.000 2.126 226 F HA -0.143 4.359 4.527 -0.042 0.000 0.299 226 F C 1.990 177.632 175.800 -0.262 0.000 1.096 226 F CA 1.262 58.883 58.000 -0.632 0.000 1.255 226 F CB -0.527 37.633 39.000 -1.400 0.000 0.997 226 F HN -0.046 nan 8.300 nan 0.000 0.479 227 R N -0.042 120.520 120.500 0.104 0.000 2.323 227 R HA -0.050 4.256 4.340 -0.056 0.000 0.198 227 R C 1.658 178.043 176.300 0.142 0.000 0.988 227 R CA 0.411 56.663 56.100 0.253 0.000 1.041 227 R CB -0.167 30.253 30.300 0.200 0.000 0.926 227 R HN 0.276 nan 8.270 nan 0.000 0.476 228 K N 0.283 120.727 120.400 0.074 0.000 2.379 228 K HA 0.129 4.416 4.320 -0.056 0.000 0.194 228 K C 0.453 177.067 176.600 0.023 0.000 1.031 228 K CA -0.030 56.278 56.287 0.034 0.000 1.037 228 K CB 0.272 32.774 32.500 0.003 0.000 0.824 228 K HN 0.047 nan 8.250 nan 0.000 0.516 229 L N 1.428 122.678 121.223 0.045 0.000 2.489 229 L HA -0.072 4.234 4.340 -0.056 0.000 0.285 229 L C 0.152 177.010 176.870 -0.020 0.000 1.259 229 L CA 0.530 55.389 54.840 0.032 0.000 0.828 229 L CB 0.101 42.230 42.059 0.118 0.000 1.094 229 L HN 0.187 nan 8.230 nan 0.000 0.524 230 N N -0.424 118.255 118.700 -0.035 0.000 2.284 230 N HA 0.258 4.964 4.740 -0.056 0.000 0.300 230 N C -0.052 175.441 175.510 -0.029 0.000 1.047 230 N CA -0.715 52.307 53.050 -0.046 0.000 0.821 230 N CB 1.625 40.117 38.487 0.008 0.000 1.337 230 N HN 0.347 nan 8.380 nan 0.000 0.482 231 F N 0.598 120.559 119.950 0.019 0.000 2.293 231 F HA -0.038 4.431 4.527 -0.095 0.000 0.297 231 F C 1.649 177.406 175.800 -0.072 0.000 1.089 231 F CA 0.302 58.279 58.000 -0.038 0.000 1.377 231 F CB -0.264 38.722 39.000 -0.025 0.000 1.051 231 F HN 0.487 nan 8.300 nan 0.000 0.511 232 N N 0.730 119.531 118.700 0.169 0.000 2.424 232 N HA 0.186 4.892 4.740 -0.056 0.000 0.257 232 N C 0.477 176.002 175.510 0.025 0.000 1.250 232 N CA 0.266 53.357 53.050 0.067 0.000 0.946 232 N CB 0.752 39.277 38.487 0.063 0.000 1.175 232 N HN 0.097 nan 8.380 nan 0.000 0.477 233 G N -0.740 108.060 108.800 0.000 0.000 2.528 233 G HA2 0.116 4.042 3.960 -0.056 0.000 0.289 233 G HA3 0.116 4.042 3.960 -0.056 0.000 0.289 233 G C -0.400 174.498 174.900 -0.003 0.000 1.192 233 G CA -0.584 44.510 45.100 -0.009 0.000 0.921 233 G HN 0.750 nan 8.290 nan 0.000 0.512 234 E N -0.568 119.627 120.200 -0.008 0.000 2.502 234 E HA 0.276 4.592 4.350 -0.056 0.000 0.261 234 E C 1.319 177.917 176.600 -0.003 0.000 0.974 234 E CA 0.977 57.373 56.400 -0.006 0.000 0.936 234 E CB 0.001 29.695 29.700 -0.010 0.000 0.926 234 E HN 1.097 nan 8.360 nan 0.000 0.459 235 G N 3.460 112.260 108.800 -0.000 0.000 2.153 235 G HA2 -0.292 3.634 3.960 -0.056 0.000 0.252 235 G HA3 -0.292 3.634 3.960 -0.056 0.000 0.252 235 G C -0.217 174.685 174.900 0.004 0.000 0.994 235 G CA 0.607 45.708 45.100 0.001 0.000 0.698 235 G HN 0.590 nan 8.290 nan 0.000 0.521 236 E N -0.070 120.135 120.200 0.007 0.000 2.281 236 E HA 0.519 4.835 4.350 -0.056 0.000 0.262 236 E C -2.599 174.013 176.600 0.020 0.000 0.933 236 E CA -2.321 54.086 56.400 0.012 0.000 0.809 236 E CB 1.514 31.221 29.700 0.011 0.000 1.242 236 E HN 0.081 nan 8.360 nan 0.000 0.418 237 P HA -0.013 nan 4.420 nan 0.000 0.268 237 P C -0.851 176.475 177.300 0.043 0.000 1.205 237 P CA 0.067 63.185 63.100 0.031 0.000 0.771 237 P CB 0.449 32.168 31.700 0.032 0.000 0.858 238 E N 2.387 122.612 120.200 0.043 0.000 2.316 238 E HA 0.084 4.400 4.350 -0.056 0.000 0.275 238 E C -0.717 175.928 176.600 0.075 0.000 1.029 238 E CA -0.274 56.156 56.400 0.051 0.000 0.871 238 E CB 0.390 30.113 29.700 0.039 0.000 1.022 238 E HN 0.371 nan 8.360 nan 0.000 0.418 239 E N 4.766 125.028 120.200 0.104 0.000 2.255 239 E HA 0.253 4.570 4.350 -0.056 0.000 0.256 239 E C -0.698 175.981 176.600 0.131 0.000 0.887 239 E CA -0.457 56.043 56.400 0.167 0.000 0.782 239 E CB 1.364 31.226 29.700 0.271 0.000 1.214 239 E HN 0.449 nan 8.360 nan 0.000 0.417 240 L N 2.922 124.188 121.223 0.072 0.000 2.453 240 L HA 0.167 4.473 4.340 -0.056 0.000 0.272 240 L C 0.560 177.241 176.870 -0.314 0.000 1.182 240 L CA 0.066 54.884 54.840 -0.037 0.000 0.858 240 L CB 0.355 42.432 42.059 0.030 0.000 1.120 240 L HN 0.569 nan 8.230 nan 0.000 0.474 241 M N 6.070 125.356 119.600 -0.525 0.000 2.557 241 M HA 0.333 4.779 4.480 -0.056 0.000 0.328 241 M C -0.810 175.225 176.300 -0.442 0.000 1.423 241 M CA -0.292 54.303 55.300 -1.176 0.000 1.418 241 M CB -0.107 32.098 32.600 -0.658 0.000 1.381 241 M HN 0.460 nan 8.290 nan 0.000 0.467 242 V N 1.097 120.754 119.914 -0.430 0.000 3.049 242 V HA 0.561 4.647 4.120 -0.056 0.000 0.309 242 V C -0.488 175.582 176.094 -0.039 0.000 1.148 242 V CA -0.919 61.318 62.300 -0.105 0.000 0.990 242 V CB 1.989 33.892 31.823 0.133 0.000 1.039 242 V HN 0.754 nan 8.190 nan 0.000 0.430 243 D N 2.077 122.490 120.400 0.022 0.000 2.746 243 D HA -0.150 4.457 4.640 -0.056 0.000 0.236 243 D C 0.249 176.375 176.300 -0.291 0.000 1.129 243 D CA 1.397 55.452 54.000 0.091 0.000 0.691 243 D CB -0.959 39.898 40.800 0.095 0.000 1.077 243 D HN 1.083 nan 8.370 nan 0.000 0.432 244 N N 0.396 118.831 118.700 -0.442 0.000 2.758 244 N HA 0.071 4.777 4.740 -0.056 0.000 0.293 244 N C -0.085 175.070 175.510 -0.593 0.000 1.273 244 N CA -0.563 51.766 53.050 -1.202 0.000 1.022 244 N CB -0.468 37.514 38.487 -0.843 0.000 1.334 244 N HN 0.423 nan 8.380 nan 0.000 0.519 245 W N -0.587 120.568 121.300 -0.242 0.000 2.761 245 W HA 0.541 5.166 4.660 -0.058 0.000 0.340 245 W C -0.410 176.257 176.519 0.246 0.000 1.072 245 W CA -1.117 56.289 57.345 0.103 0.000 1.215 245 W CB 0.719 30.226 29.460 0.077 0.000 1.420 245 W HN -0.127 nan 8.180 nan 0.000 0.519 246 R N 3.277 124.029 120.500 0.420 0.000 2.308 246 R HA 0.386 4.692 4.340 -0.056 0.000 0.305 246 R C -2.169 174.274 176.300 0.239 0.000 1.053 246 R CA -1.388 54.819 56.100 0.178 0.000 0.957 246 R CB 1.043 31.462 30.300 0.197 0.000 1.022 246 R HN 0.107 nan 8.270 nan 0.000 0.461 247 P HA 0.050 nan 4.420 nan 0.000 0.272 247 P C -1.068 176.281 177.300 0.081 0.000 1.240 247 P CA -0.285 62.954 63.100 0.232 0.000 0.791 247 P CB 0.565 32.325 31.700 0.099 0.000 0.978 248 A N 1.768 124.623 122.820 0.057 0.000 2.540 248 A HA 0.117 4.403 4.320 -0.056 0.000 0.239 248 A C 0.285 177.845 177.584 -0.040 0.000 1.061 248 A CA 0.350 52.367 52.037 -0.033 0.000 0.758 248 A CB -0.483 18.493 19.000 -0.040 0.000 0.991 248 A HN 0.406 nan 8.150 nan 0.000 0.502 249 Q N 0.861 120.625 119.800 -0.059 0.000 2.297 249 Q HA 0.489 4.796 4.340 -0.056 0.000 0.269 249 Q C -2.536 173.437 176.000 -0.045 0.000 1.051 249 Q CA -2.089 53.690 55.803 -0.041 0.000 0.869 249 Q CB 0.364 29.091 28.738 -0.017 0.000 1.346 249 Q HN 0.483 nan 8.270 nan 0.000 0.457 250 P HA -0.011 nan 4.420 nan 0.000 0.264 250 P C 0.478 177.761 177.300 -0.029 0.000 1.193 250 P CA -0.074 63.008 63.100 -0.031 0.000 0.763 250 P CB 0.483 32.171 31.700 -0.020 0.000 0.810 251 L N 3.868 125.064 121.223 -0.045 0.000 2.156 251 L HA -0.074 4.232 4.340 -0.056 0.000 0.208 251 L C 1.070 177.937 176.870 -0.005 0.000 1.095 251 L CA 1.497 56.307 54.840 -0.050 0.000 0.770 251 L CB -0.679 41.333 42.059 -0.078 0.000 0.914 251 L HN 0.409 nan 8.230 nan 0.000 0.439 252 K N -0.809 119.589 120.400 -0.003 0.000 1.939 252 K HA -0.392 3.894 4.320 -0.056 0.000 0.165 252 K C 0.504 177.116 176.600 0.019 0.000 1.508 252 K CA 1.702 57.996 56.287 0.012 0.000 0.525 252 K CB -1.361 31.154 32.500 0.023 0.000 0.615 252 K HN 0.423 nan 8.250 nan 0.000 0.888 253 N N 2.235 120.954 118.700 0.032 0.000 3.331 253 N HA 0.051 4.757 4.740 -0.056 0.000 0.303 253 N C -0.889 174.653 175.510 0.052 0.000 1.326 253 N CA 0.035 53.106 53.050 0.035 0.000 1.207 253 N CB 0.150 38.658 38.487 0.034 0.000 1.477 253 N HN 0.168 nan 8.380 nan 0.000 0.541 254 R N 0.625 121.157 120.500 0.052 0.000 2.795 254 R HA 0.324 4.630 4.340 -0.056 0.000 0.275 254 R C -0.978 175.360 176.300 0.063 0.000 0.981 254 R CA -0.670 55.479 56.100 0.082 0.000 0.917 254 R CB 2.120 32.497 30.300 0.128 0.000 1.202 254 R HN 0.300 nan 8.270 nan 0.000 0.469 255 Q N 1.693 121.546 119.800 0.089 0.000 2.322 255 Q HA 0.444 4.750 4.340 -0.056 0.000 0.265 255 Q C -0.670 175.404 176.000 0.123 0.000 0.985 255 Q CA -0.526 55.322 55.803 0.076 0.000 0.849 255 Q CB 2.355 31.131 28.738 0.065 0.000 1.274 255 Q HN 0.409 nan 8.270 nan 0.000 0.449 256 I N 2.812 123.436 120.570 0.091 0.000 2.395 256 I HA 0.246 4.382 4.170 -0.056 0.000 0.289 256 I C -0.102 176.113 176.117 0.163 0.000 1.023 256 I CA -0.285 61.105 61.300 0.151 0.000 1.350 256 I CB 0.768 38.786 38.000 0.030 0.000 1.409 256 I HN 0.335 nan 8.210 nan 0.000 0.507 257 K N 4.975 125.508 120.400 0.222 0.000 2.207 257 K HA 0.751 5.037 4.320 -0.056 0.000 0.255 257 K C -0.703 176.008 176.600 0.185 0.000 0.941 257 K CA -0.660 55.719 56.287 0.153 0.000 0.825 257 K CB 2.213 34.775 32.500 0.103 0.000 1.119 257 K HN 0.679 nan 8.250 nan 0.000 0.430 258 A N 0.868 123.702 122.820 0.024 0.000 2.317 258 A HA 0.272 4.558 4.320 -0.056 0.000 0.327 258 A C 0.708 178.085 177.584 -0.346 0.000 1.178 258 A CA -0.600 51.274 52.037 -0.273 0.000 0.817 258 A CB 0.849 19.458 19.000 -0.653 0.000 1.189 258 A HN 0.793 nan 8.150 nan 0.000 0.489 259 S N 0.877 116.265 115.700 -0.520 0.000 2.593 259 S HA 0.287 4.723 4.470 -0.056 0.000 0.217 259 S C 0.099 174.701 174.600 0.003 0.000 0.966 259 S CA 0.198 58.146 58.200 -0.421 0.000 0.914 259 S CB -0.772 61.778 63.200 -1.083 0.000 0.776 259 S HN 1.049 nan 8.310 nan 0.000 0.523 260 F N -0.677 119.216 119.950 -0.095 0.000 2.599 260 F HA 0.785 5.277 4.527 -0.057 0.000 0.311 260 F C -0.287 175.253 175.800 -0.434 0.000 1.076 260 F CA -1.668 56.187 58.000 -0.242 0.000 0.937 260 F CB 1.069 39.905 39.000 -0.273 0.000 1.282 260 F HN -0.332 nan 8.300 nan 0.000 0.460 261 K N 0.000 120.065 120.400 -0.559 0.000 2.780 261 K HA 0.000 4.286 4.320 -0.056 0.000 0.191 261 K CA 0.000 55.978 56.287 -0.515 0.000 0.838 261 K CB 0.000 32.185 32.500 -0.525 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543