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 3dvc_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNT 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 0.000 175.366 175.328 0.063 0.000 0.993 3 H CA 0.000 56.061 56.048 0.022 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 4 H N 1.498 120.655 119.070 0.145 0.000 2.790 4 H HA 0.171 4.718 4.556 -0.014 0.000 0.358 4 H C 0.069 175.420 175.328 0.037 0.000 1.103 4 H CA 0.243 56.317 56.048 0.043 0.000 1.426 4 H CB 0.553 30.247 29.762 -0.113 0.000 1.424 4 H HN 0.671 nan 8.280 nan 0.000 0.599 5 W N 4.191 125.166 121.300 -0.542 0.000 2.150 5 W HA 0.514 5.181 4.660 0.013 0.000 0.341 5 W C -0.378 175.935 176.519 -0.343 0.000 1.276 5 W CA -0.233 56.893 57.345 -0.366 0.000 1.238 5 W CB -0.128 28.967 29.460 -0.609 0.000 1.128 5 W HN 0.747 nan 8.180 nan 0.000 0.581 6 G N 1.043 109.860 108.800 0.027 0.000 2.604 6 G HA2 0.377 4.322 3.960 -0.025 0.000 0.242 6 G HA3 0.377 4.322 3.960 -0.025 0.000 0.242 6 G C -1.893 172.885 174.900 -0.203 0.000 1.208 6 G CA -0.707 44.225 45.100 -0.280 0.000 0.912 6 G HN 0.440 nan 8.290 nan 0.000 0.502 7 Y N 0.863 121.104 120.300 -0.099 0.000 2.707 7 Y HA 0.475 5.002 4.550 -0.038 0.000 0.249 7 Y C 1.434 177.251 175.900 -0.138 0.000 1.166 7 Y CA -0.226 57.831 58.100 -0.072 0.000 1.184 7 Y CB 0.991 39.410 38.460 -0.068 0.000 1.240 7 Y HN 0.668 nan 8.280 nan 0.000 0.547 8 G N 0.035 108.805 108.800 -0.052 0.000 2.543 8 G HA2 0.160 4.104 3.960 -0.025 0.000 0.290 8 G HA3 0.160 4.104 3.960 -0.025 0.000 0.290 8 G C 0.842 175.727 174.900 -0.025 0.000 1.310 8 G CA -0.327 44.751 45.100 -0.037 0.000 1.025 8 G HN 0.097 nan 8.290 nan 0.000 0.502 9 K N -1.078 119.313 120.400 -0.016 0.000 2.148 9 K HA -0.057 4.248 4.320 -0.025 0.000 0.204 9 K C 1.824 178.298 176.600 -0.209 0.000 1.050 9 K CA 1.625 57.853 56.287 -0.097 0.000 0.942 9 K CB -0.283 32.139 32.500 -0.129 0.000 0.724 9 K HN 0.586 nan 8.250 nan 0.000 0.446 10 H N -1.088 117.906 119.070 -0.127 0.000 2.586 10 H HA 0.210 4.750 4.556 -0.027 0.000 0.273 10 H C 0.029 175.007 175.328 -0.583 0.000 0.997 10 H CA 0.637 56.496 56.048 -0.315 0.000 1.177 10 H CB 0.296 29.915 29.762 -0.238 0.000 1.471 10 H HN 0.367 nan 8.280 nan 0.000 0.538 11 N N -0.592 117.968 118.700 -0.233 0.000 2.232 11 N HA 0.102 4.827 4.740 -0.025 0.000 0.240 11 N C 0.656 176.274 175.510 0.180 0.000 1.307 11 N CA 0.161 53.161 53.050 -0.083 0.000 0.859 11 N CB -0.079 38.300 38.487 -0.180 0.000 1.260 11 N HN 0.143 nan 8.380 nan 0.000 0.501 12 G N 1.409 110.287 108.800 0.129 0.000 2.611 12 G HA2 0.282 4.227 3.960 -0.025 0.000 0.273 12 G HA3 0.282 4.227 3.960 -0.025 0.000 0.273 12 G C -1.451 173.159 174.900 -0.484 0.000 1.305 12 G CA -1.034 44.043 45.100 -0.039 0.000 1.010 12 G HN -0.068 nan 8.290 nan 0.000 0.509 13 P HA -0.148 nan 4.420 nan 0.000 0.218 13 P C 1.577 178.380 177.300 -0.828 0.000 1.152 13 P CA 1.185 63.225 63.100 -1.767 0.000 0.857 13 P CB 0.237 31.249 31.700 -1.147 0.000 0.787 14 E N -1.921 118.003 120.200 -0.460 0.000 2.409 14 E HA -0.150 4.185 4.350 -0.025 0.000 0.198 14 E C 1.561 178.041 176.600 -0.200 0.000 1.024 14 E CA 0.947 57.169 56.400 -0.296 0.000 0.861 14 E CB -0.544 28.959 29.700 -0.328 0.000 0.788 14 E HN 0.558 nan 8.360 nan 0.000 0.521 15 H N -2.077 116.974 119.070 -0.031 0.000 2.654 15 H HA 0.009 4.550 4.556 -0.024 0.000 0.264 15 H C 1.354 176.776 175.328 0.156 0.000 0.954 15 H CA -0.032 56.063 56.048 0.078 0.000 1.199 15 H CB 0.118 29.954 29.762 0.123 0.000 1.446 15 H HN 0.201 nan 8.280 nan 0.000 0.516 16 W N 2.014 123.390 121.300 0.127 0.000 2.325 16 W HA -0.185 4.461 4.660 -0.024 0.000 0.299 16 W C 2.465 179.043 176.519 0.100 0.000 1.215 16 W CA 1.533 58.947 57.345 0.115 0.000 1.244 16 W CB -1.326 28.152 29.460 0.030 0.000 1.140 16 W HN 0.579 nan 8.180 nan 0.000 0.523 17 H N -0.773 118.464 119.070 0.280 0.000 2.489 17 H HA -0.049 4.492 4.556 -0.024 0.000 0.295 17 H C 1.806 177.192 175.328 0.095 0.000 1.082 17 H CA 1.903 58.048 56.048 0.162 0.000 1.295 17 H CB -0.675 29.137 29.762 0.084 0.000 1.380 17 H HN 0.053 nan 8.280 nan 0.000 0.548 18 K N -0.001 120.073 120.400 -0.542 0.000 2.097 18 K HA -0.099 4.206 4.320 -0.025 0.000 0.205 18 K C 1.099 177.565 176.600 -0.222 0.000 1.050 18 K CA 1.460 57.529 56.287 -0.364 0.000 0.938 18 K CB 0.185 32.493 32.500 -0.320 0.000 0.718 18 K HN 0.468 nan 8.250 nan 0.000 0.442 19 D N -0.910 119.333 120.400 -0.261 0.000 2.355 19 D HA 0.041 4.666 4.640 -0.025 0.000 0.206 19 D C -0.331 175.427 176.300 -0.903 0.000 1.010 19 D CA 0.621 54.274 54.000 -0.579 0.000 0.875 19 D CB 0.522 40.882 40.800 -0.734 0.000 0.966 19 D HN 0.024 nan 8.370 nan 0.000 0.512 20 F N 0.247 120.167 119.950 -0.050 0.000 2.686 20 F HA 0.313 4.823 4.527 -0.027 0.000 0.365 20 F C -1.901 173.910 175.800 0.018 0.000 1.196 20 F CA -2.033 55.938 58.000 -0.049 0.000 1.198 20 F CB 1.863 40.787 39.000 -0.126 0.000 1.454 20 F HN -0.260 nan 8.300 nan 0.000 0.539 21 P HA -0.201 nan 4.420 nan 0.000 0.218 21 P C 1.993 179.368 177.300 0.125 0.000 1.146 21 P CA 1.288 64.460 63.100 0.119 0.000 0.813 21 P CB 0.377 32.115 31.700 0.063 0.000 0.778 22 I N -1.231 119.413 120.570 0.123 0.000 3.083 22 I HA -0.188 3.967 4.170 -0.025 0.000 0.273 22 I C 1.730 177.911 176.117 0.106 0.000 1.297 22 I CA 0.485 61.843 61.300 0.096 0.000 1.452 22 I CB -0.154 37.892 38.000 0.076 0.000 1.078 22 I HN -0.092 nan 8.210 nan 0.000 0.484 23 A N 0.481 123.393 122.820 0.153 0.000 2.076 23 A HA -0.189 4.116 4.320 -0.025 0.000 0.220 23 A C 1.940 179.588 177.584 0.106 0.000 1.160 23 A CA 1.312 53.446 52.037 0.163 0.000 0.653 23 A CB -0.294 18.864 19.000 0.263 0.000 0.801 23 A HN 0.458 nan 8.150 nan 0.000 0.455 24 K N 0.086 120.537 120.400 0.085 0.000 2.570 24 K HA 0.235 4.540 4.320 -0.025 0.000 0.210 24 K C 0.902 177.522 176.600 0.034 0.000 1.048 24 K CA 0.052 56.359 56.287 0.034 0.000 1.167 24 K CB 0.475 32.976 32.500 0.002 0.000 0.892 24 K HN 0.392 nan 8.250 nan 0.000 0.480 25 G N 0.952 109.782 108.800 0.051 0.000 2.631 25 G HA2 -0.056 3.889 3.960 -0.025 0.000 0.271 25 G HA3 -0.056 3.889 3.960 -0.025 0.000 0.271 25 G C 0.583 175.510 174.900 0.044 0.000 1.302 25 G CA -0.324 44.804 45.100 0.048 0.000 1.002 25 G HN 0.114 nan 8.290 nan 0.000 0.519 26 E N -0.540 119.688 120.200 0.047 0.000 2.385 26 E HA -0.023 4.312 4.350 -0.025 0.000 0.194 26 E C 1.354 177.996 176.600 0.070 0.000 1.013 26 E CA 0.417 56.846 56.400 0.048 0.000 0.866 26 E CB 0.266 29.992 29.700 0.043 0.000 0.832 26 E HN 0.657 nan 8.360 nan 0.000 0.500 27 R N 0.661 121.214 120.500 0.087 0.000 2.701 27 R HA 0.279 4.604 4.340 -0.025 0.000 0.281 27 R C -0.092 176.300 176.300 0.154 0.000 1.367 27 R CA -0.402 55.777 56.100 0.130 0.000 1.510 27 R CB 0.389 30.769 30.300 0.133 0.000 1.306 27 R HN -0.225 nan 8.270 nan 0.000 0.682 28 Q N 0.861 120.736 119.800 0.126 0.000 2.260 28 Q HA 0.405 4.730 4.340 -0.025 0.000 0.242 28 Q C -0.416 175.666 176.000 0.136 0.000 0.932 28 Q CA -0.141 55.736 55.803 0.122 0.000 0.891 28 Q CB 2.086 30.872 28.738 0.080 0.000 1.222 28 Q HN 0.352 nan 8.270 nan 0.000 0.453 29 S N 1.669 117.439 115.700 0.117 0.000 2.599 29 S HA 0.656 5.111 4.470 -0.025 0.000 0.294 29 S C -2.368 172.189 174.600 -0.073 0.000 1.094 29 S CA -1.109 57.094 58.200 0.006 0.000 0.931 29 S CB 2.129 65.310 63.200 -0.032 0.000 1.093 29 S HN 0.451 nan 8.310 nan 0.000 0.488 30 P HA 0.513 nan 4.420 nan 0.000 0.293 30 P C -0.974 176.119 177.300 -0.345 0.000 1.304 30 P CA -0.406 62.324 63.100 -0.617 0.000 0.767 30 P CB 0.562 31.744 31.700 -0.863 0.000 1.247 31 V N -4.520 115.176 119.914 -0.364 0.000 3.181 31 V HA 0.561 4.666 4.120 -0.025 0.000 0.308 31 V C -1.006 174.993 176.094 -0.157 0.000 1.214 31 V CA -1.086 61.072 62.300 -0.237 0.000 1.053 31 V CB 1.485 33.086 31.823 -0.369 0.000 1.069 31 V HN 0.451 nan 8.190 nan 0.000 0.441 32 D N 0.814 121.124 120.400 -0.149 0.000 2.264 32 D HA 0.477 5.102 4.640 -0.025 0.000 0.250 32 D C -0.391 175.796 176.300 -0.188 0.000 1.113 32 D CA -0.235 53.689 54.000 -0.126 0.000 0.871 32 D CB 1.031 41.766 40.800 -0.108 0.000 1.167 32 D HN 0.662 nan 8.370 nan 0.000 0.447 33 I N 3.564 123.999 120.570 -0.225 0.000 2.291 33 I HA 0.124 4.279 4.170 -0.025 0.000 0.290 33 I C 0.164 176.074 176.117 -0.344 0.000 1.050 33 I CA -0.500 60.571 61.300 -0.381 0.000 1.245 33 I CB 0.912 38.515 38.000 -0.663 0.000 1.405 33 I HN 0.367 nan 8.210 nan 0.000 0.478 34 D N 5.746 125.996 120.400 -0.251 0.000 2.365 34 D HA 0.024 4.649 4.640 -0.025 0.000 0.237 34 D C 1.437 177.628 176.300 -0.182 0.000 1.190 34 D CA -0.124 53.779 54.000 -0.162 0.000 0.867 34 D CB 1.340 42.092 40.800 -0.080 0.000 1.050 34 D HN 0.675 nan 8.370 nan 0.000 0.491 35 T N 1.417 115.837 114.554 -0.224 0.000 2.881 35 T HA -0.188 4.147 4.350 -0.025 0.000 0.270 35 T C 1.381 175.965 174.700 -0.193 0.000 1.068 35 T CA 1.041 63.031 62.100 -0.183 0.000 1.131 35 T CB -0.192 68.577 68.868 -0.164 0.000 0.871 35 T HN 0.477 nan 8.240 nan 0.000 0.479 36 H N 0.363 119.447 119.070 0.023 0.000 2.551 36 H HA 0.217 4.758 4.556 -0.025 0.000 0.266 36 H C 1.668 177.002 175.328 0.010 0.000 0.964 36 H CA 1.149 57.210 56.048 0.022 0.000 1.180 36 H CB 0.138 29.907 29.762 0.012 0.000 1.408 36 H HN 0.450 nan 8.280 nan 0.000 0.563 37 T N -0.057 114.542 114.554 0.075 0.000 3.014 37 T HA 0.266 4.601 4.350 -0.025 0.000 0.250 37 T C 1.092 175.807 174.700 0.024 0.000 1.060 37 T CA 0.110 62.234 62.100 0.041 0.000 1.040 37 T CB 0.248 69.124 68.868 0.013 0.000 0.971 37 T HN 0.293 nan 8.240 nan 0.000 0.497 38 A N 1.991 124.820 122.820 0.015 0.000 2.477 38 A HA 0.481 4.786 4.320 -0.025 0.000 0.246 38 A C 0.229 177.849 177.584 0.060 0.000 1.078 38 A CA -0.137 51.926 52.037 0.043 0.000 0.770 38 A CB 0.147 19.203 19.000 0.094 0.000 1.011 38 A HN 0.158 nan 8.150 nan 0.000 0.494 39 K N 2.030 122.467 120.400 0.060 0.000 2.234 39 K HA 0.321 4.626 4.320 -0.025 0.000 0.277 39 K C -0.910 175.717 176.600 0.044 0.000 1.038 39 K CA -0.412 55.906 56.287 0.051 0.000 0.888 39 K CB 0.250 32.770 32.500 0.033 0.000 1.091 39 K HN 0.556 nan 8.250 nan 0.000 0.467 40 Y N 3.545 123.796 120.300 -0.081 0.000 2.465 40 Y HA 0.202 4.737 4.550 -0.025 0.000 0.331 40 Y C -0.553 175.301 175.900 -0.077 0.000 1.102 40 Y CA -0.142 57.879 58.100 -0.131 0.000 1.358 40 Y CB 0.574 38.951 38.460 -0.137 0.000 1.213 40 Y HN 0.620 nan 8.280 nan 0.000 0.525 41 D N 9.291 129.307 120.400 -0.641 0.000 2.461 41 D HA 0.241 4.866 4.640 -0.025 0.000 0.240 41 D C -2.021 173.822 176.300 -0.762 0.000 1.094 41 D CA -2.250 51.422 54.000 -0.546 0.000 0.868 41 D CB 1.757 42.416 40.800 -0.235 0.000 1.062 41 D HN 0.409 nan 8.370 nan 0.000 0.530 42 P HA -0.102 nan 4.420 nan 0.000 0.230 42 P C 0.974 178.146 177.300 -0.214 0.000 1.158 42 P CA 0.512 63.318 63.100 -0.490 0.000 0.769 42 P CB 0.279 31.828 31.700 -0.251 0.000 0.807 43 S N -1.095 114.494 115.700 -0.184 0.000 2.528 43 S HA 0.048 4.503 4.470 -0.025 0.000 0.219 43 S C 1.003 175.567 174.600 -0.060 0.000 0.985 43 S CA -0.247 57.898 58.200 -0.091 0.000 0.914 43 S CB -1.024 62.136 63.200 -0.068 0.000 0.776 43 S HN 0.050 nan 8.310 nan 0.000 0.526 44 L N 2.537 123.712 121.223 -0.081 0.000 2.462 44 L HA 0.219 4.544 4.340 -0.025 0.000 0.272 44 L C 0.411 177.301 176.870 0.032 0.000 1.166 44 L CA -0.052 54.788 54.840 -0.000 0.000 0.880 44 L CB 0.463 42.520 42.059 -0.004 0.000 1.142 44 L HN 0.194 nan 8.230 nan 0.000 0.473 45 K N 4.320 124.761 120.400 0.069 0.000 2.107 45 K HA 0.370 4.675 4.320 -0.025 0.000 0.251 45 K C -2.276 174.396 176.600 0.120 0.000 1.012 45 K CA -1.655 54.669 56.287 0.061 0.000 0.920 45 K CB 0.377 32.894 32.500 0.029 0.000 1.033 45 K HN 0.278 nan 8.250 nan 0.000 0.478 46 P HA 0.049 nan 4.420 nan 0.000 0.272 46 P C -0.611 176.726 177.300 0.061 0.000 1.223 46 P CA -0.138 63.026 63.100 0.106 0.000 0.784 46 P CB 0.475 32.201 31.700 0.043 0.000 0.923 47 L N 1.075 122.326 121.223 0.047 0.000 2.417 47 L HA 0.252 4.577 4.340 -0.025 0.000 0.268 47 L C 0.821 177.622 176.870 -0.115 0.000 1.158 47 L CA 0.278 55.053 54.840 -0.109 0.000 0.819 47 L CB 0.582 42.526 42.059 -0.193 0.000 1.112 47 L HN 0.348 nan 8.230 nan 0.000 0.458 48 S N 2.254 117.860 115.700 -0.156 0.000 2.669 48 S HA 0.490 4.945 4.470 -0.025 0.000 0.315 48 S C -0.773 173.697 174.600 -0.217 0.000 1.106 48 S CA -0.632 57.479 58.200 -0.148 0.000 1.107 48 S CB 0.760 63.895 63.200 -0.108 0.000 0.990 48 S HN 0.272 nan 8.310 nan 0.000 0.471 49 V N 5.004 124.756 119.914 -0.270 0.000 2.328 49 V HA 0.461 4.566 4.120 -0.025 0.000 0.278 49 V C -0.044 175.818 176.094 -0.386 0.000 1.021 49 V CA -0.550 61.477 62.300 -0.455 0.000 0.838 49 V CB 1.398 32.856 31.823 -0.607 0.000 0.999 49 V HN 0.844 nan 8.190 nan 0.000 0.447 50 S N 4.970 120.499 115.700 -0.286 0.000 2.505 50 S HA 0.449 4.904 4.470 -0.025 0.000 0.280 50 S C -0.252 174.404 174.600 0.092 0.000 1.197 50 S CA -0.351 57.791 58.200 -0.096 0.000 1.138 50 S CB 0.120 63.298 63.200 -0.037 0.000 1.010 50 S HN 0.657 nan 8.310 nan 0.000 0.480 51 Y N 1.541 121.825 120.300 -0.026 0.000 2.531 51 Y HA 0.116 4.652 4.550 -0.023 0.000 0.249 51 Y C 1.842 177.739 175.900 -0.006 0.000 1.168 51 Y CA -1.414 56.672 58.100 -0.023 0.000 1.226 51 Y CB -0.244 38.196 38.460 -0.034 0.000 1.177 51 Y HN 0.568 nan 8.280 nan 0.000 0.527 52 D N -0.586 119.895 120.400 0.135 0.000 2.218 52 D HA -0.173 4.452 4.640 -0.025 0.000 0.204 52 D C 0.825 177.168 176.300 0.072 0.000 0.976 52 D CA 1.113 55.160 54.000 0.078 0.000 0.853 52 D CB 0.080 40.904 40.800 0.042 0.000 0.939 52 D HN 0.243 nan 8.370 nan 0.000 0.481 53 Q N 0.291 120.140 119.800 0.081 0.000 2.204 53 Q HA 0.369 4.694 4.340 -0.025 0.000 0.209 53 Q C 0.138 176.195 176.000 0.094 0.000 0.861 53 Q CA -0.255 55.591 55.803 0.072 0.000 0.971 53 Q CB 0.845 29.617 28.738 0.057 0.000 1.095 53 Q HN 0.336 nan 8.270 nan 0.000 0.486 54 A N 1.058 123.946 122.820 0.114 0.000 2.540 54 A HA 0.252 4.556 4.320 -0.025 0.000 0.239 54 A C 0.067 177.790 177.584 0.232 0.000 1.061 54 A CA 0.528 52.663 52.037 0.163 0.000 0.758 54 A CB 0.239 19.307 19.000 0.112 0.000 0.991 54 A HN 0.085 nan 8.150 nan 0.000 0.502 55 T N 2.624 117.360 114.554 0.304 0.000 2.912 55 T HA 0.431 4.766 4.350 -0.025 0.000 0.326 55 T C 0.235 175.010 174.700 0.126 0.000 1.080 55 T CA -0.071 62.140 62.100 0.185 0.000 1.000 55 T CB 0.431 69.369 68.868 0.115 0.000 1.008 55 T HN 0.930 nan 8.240 nan 0.000 0.473 56 S N 3.164 118.810 115.700 -0.090 0.000 2.592 56 S HA 0.539 4.994 4.470 -0.025 0.000 0.271 56 S C 0.789 175.240 174.600 -0.248 0.000 1.326 56 S CA -0.770 57.093 58.200 -0.561 0.000 1.024 56 S CB 0.921 63.815 63.200 -0.511 0.000 0.921 56 S HN 0.589 nan 8.310 nan 0.000 0.527 57 L N 0.349 121.429 121.223 -0.240 0.000 2.713 57 L HA 0.495 4.820 4.340 -0.025 0.000 0.223 57 L C 1.070 177.910 176.870 -0.049 0.000 1.040 57 L CA -0.065 54.715 54.840 -0.100 0.000 0.894 57 L CB 0.257 42.277 42.059 -0.065 0.000 1.361 57 L HN 0.747 nan 8.230 nan 0.000 0.490 58 R N -0.019 120.441 120.500 -0.068 0.000 2.716 58 R HA 0.538 4.863 4.340 -0.025 0.000 0.271 58 R C -2.111 174.124 176.300 -0.109 0.000 1.028 58 R CA -0.590 55.489 56.100 -0.035 0.000 0.883 58 R CB 2.708 32.976 30.300 -0.053 0.000 1.250 58 R HN -0.016 nan 8.270 nan 0.000 0.465 59 I N 3.394 123.871 120.570 -0.155 0.000 2.465 59 I HA 0.480 4.635 4.170 -0.025 0.000 0.291 59 I C -1.773 174.237 176.117 -0.178 0.000 1.014 59 I CA -1.068 60.062 61.300 -0.283 0.000 1.093 59 I CB 1.742 39.384 38.000 -0.596 0.000 1.267 59 I HN 0.590 nan 8.210 nan 0.000 0.431 60 L N 7.957 129.103 121.223 -0.127 0.000 2.408 60 L HA 0.541 4.866 4.340 -0.025 0.000 0.268 60 L C -1.238 175.604 176.870 -0.046 0.000 0.986 60 L CA -0.315 54.473 54.840 -0.086 0.000 0.820 60 L CB 1.816 43.826 42.059 -0.081 0.000 1.303 60 L HN 0.600 nan 8.230 nan 0.000 0.411 61 N N 1.784 120.456 118.700 -0.046 0.000 2.437 61 N HA 0.140 4.865 4.740 -0.025 0.000 0.243 61 N C 0.599 176.070 175.510 -0.065 0.000 1.041 61 N CA 0.482 53.521 53.050 -0.019 0.000 0.940 61 N CB 1.296 39.772 38.487 -0.019 0.000 1.133 61 N HN 0.846 nan 8.380 nan 0.000 0.506 62 T N 0.363 114.838 114.554 -0.132 0.000 3.113 62 T HA 0.197 4.532 4.350 -0.025 0.000 0.256 62 T C 1.236 175.799 174.700 -0.228 0.000 1.131 62 T CA 0.645 62.605 62.100 -0.232 0.000 1.074 62 T CB -0.074 68.517 68.868 -0.462 0.000 0.944 62 T HN 0.598 nan 8.240 nan 0.000 0.516 63 G N 1.914 110.649 108.800 -0.109 0.000 2.213 63 G HA2 -0.268 3.677 3.960 -0.025 0.000 0.236 63 G HA3 -0.268 3.677 3.960 -0.025 0.000 0.236 63 G C 0.545 175.580 174.900 0.225 0.000 0.991 63 G CA 0.680 45.805 45.100 0.041 0.000 0.629 63 G HN 0.890 nan 8.290 nan 0.000 0.517 64 H N -1.454 117.743 119.070 0.212 0.000 3.535 64 H HA 0.804 5.360 4.556 0.001 0.000 0.260 64 H C 0.758 176.230 175.328 0.241 0.000 1.173 64 H CA 0.767 57.040 56.048 0.375 0.000 1.168 64 H CB 0.015 29.971 29.762 0.325 0.000 1.568 64 H HN 1.304 nan 8.280 nan 0.000 0.602 65 A N 0.618 123.440 122.820 0.004 0.000 2.588 65 A HA 0.559 4.864 4.320 -0.025 0.000 0.309 65 A C -1.867 175.757 177.584 0.067 0.000 1.173 65 A CA -0.639 51.414 52.037 0.027 0.000 0.631 65 A CB 0.430 19.386 19.000 -0.072 0.000 1.364 65 A HN 0.393 nan 8.150 nan 0.000 0.526 66 F N 0.273 120.283 119.950 0.100 0.000 2.493 66 F HA 0.732 5.231 4.527 -0.045 0.000 0.329 66 F C -0.616 175.171 175.800 -0.020 0.000 1.126 66 F CA -0.769 57.212 58.000 -0.032 0.000 0.937 66 F CB 1.169 40.099 39.000 -0.115 0.000 1.146 66 F HN 0.474 nan 8.300 nan 0.000 0.442 67 N N 2.585 121.287 118.700 0.002 0.000 2.399 67 N HA 0.550 5.275 4.740 -0.025 0.000 0.295 67 N C -1.516 173.883 175.510 -0.183 0.000 1.048 67 N CA -1.020 51.979 53.050 -0.084 0.000 0.886 67 N CB 2.633 41.075 38.487 -0.076 0.000 1.185 67 N HN 0.431 nan 8.380 nan 0.000 0.487 68 V N 2.414 122.070 119.914 -0.429 0.000 2.350 68 V HA 0.169 4.274 4.120 -0.025 0.000 0.276 68 V C -0.059 175.805 176.094 -0.383 0.000 1.028 68 V CA -0.451 61.499 62.300 -0.583 0.000 0.860 68 V CB 0.848 31.972 31.823 -1.164 0.000 0.990 68 V HN 0.656 nan 8.190 nan 0.000 0.453 69 E N 4.230 124.263 120.200 -0.278 0.000 2.242 69 E HA 0.607 4.942 4.350 -0.025 0.000 0.275 69 E C -1.350 175.095 176.600 -0.258 0.000 1.002 69 E CA -0.387 55.935 56.400 -0.131 0.000 0.841 69 E CB 1.757 31.404 29.700 -0.089 0.000 1.109 69 E HN 0.475 nan 8.360 nan 0.000 0.394 70 F N 0.483 120.424 119.950 -0.015 0.000 2.579 70 F HA 0.169 4.681 4.527 -0.025 0.000 0.324 70 F C 0.204 176.027 175.800 0.038 0.000 1.058 70 F CA -1.138 56.874 58.000 0.021 0.000 0.944 70 F CB 1.299 40.307 39.000 0.013 0.000 1.245 70 F HN 0.319 nan 8.300 nan 0.000 0.477 71 D N 1.374 121.907 120.400 0.222 0.000 2.339 71 D HA 0.094 4.719 4.640 -0.025 0.000 0.256 71 D C -0.173 176.243 176.300 0.193 0.000 1.214 71 D CA -0.110 53.986 54.000 0.161 0.000 0.877 71 D CB 0.452 41.322 40.800 0.116 0.000 1.111 71 D HN 0.527 nan 8.370 nan 0.000 0.478 72 D N 1.219 121.747 120.400 0.213 0.000 2.670 72 D HA -0.025 4.599 4.640 -0.025 0.000 0.255 72 D C 0.641 177.109 176.300 0.279 0.000 1.286 72 D CA -0.245 53.911 54.000 0.259 0.000 0.830 72 D CB -0.366 40.699 40.800 0.442 0.000 1.065 72 D HN 0.213 nan 8.370 nan 0.000 0.486 73 S N -1.109 114.705 115.700 0.189 0.000 2.527 73 S HA 0.063 4.518 4.470 -0.025 0.000 0.222 73 S C 0.748 175.424 174.600 0.126 0.000 0.985 73 S CA 0.065 58.365 58.200 0.166 0.000 0.921 73 S CB 0.107 63.376 63.200 0.115 0.000 0.772 73 S HN 0.280 nan 8.310 nan 0.000 0.529 74 Q N 0.059 119.918 119.800 0.097 0.000 2.565 74 Q HA 0.388 4.713 4.340 -0.025 0.000 0.294 74 Q C -1.982 174.033 176.000 0.025 0.000 1.005 74 Q CA -0.924 54.912 55.803 0.054 0.000 0.771 74 Q CB 1.370 30.137 28.738 0.048 0.000 1.486 74 Q HN 0.169 nan 8.270 nan 0.000 0.422 75 D N 1.574 121.970 120.400 -0.008 0.000 2.396 75 D HA 0.201 4.826 4.640 -0.025 0.000 0.225 75 D C 0.021 176.327 176.300 0.009 0.000 1.121 75 D CA 0.074 54.055 54.000 -0.031 0.000 0.853 75 D CB 1.340 42.120 40.800 -0.034 0.000 1.043 75 D HN 0.336 nan 8.370 nan 0.000 0.500 76 K N 0.515 120.934 120.400 0.032 0.000 2.403 76 K HA 0.254 4.559 4.320 -0.025 0.000 0.199 76 K C 0.168 176.811 176.600 0.071 0.000 1.199 76 K CA 0.021 56.339 56.287 0.052 0.000 0.924 76 K CB 1.053 33.595 32.500 0.070 0.000 1.137 76 K HN 0.299 nan 8.250 nan 0.000 0.510 77 A N 2.170 125.029 122.820 0.065 0.000 2.360 77 A HA 0.497 4.802 4.320 -0.025 0.000 0.309 77 A C -0.508 177.173 177.584 0.160 0.000 1.311 77 A CA -0.609 51.503 52.037 0.124 0.000 0.805 77 A CB 0.514 19.460 19.000 -0.089 0.000 1.144 77 A HN 0.023 nan 8.150 nan 0.000 0.486 78 V N 0.521 120.548 119.914 0.189 0.000 3.001 78 V HA 0.913 5.018 4.120 -0.025 0.000 0.314 78 V C -0.985 175.149 176.094 0.066 0.000 1.099 78 V CA -1.060 61.315 62.300 0.126 0.000 0.989 78 V CB 1.738 33.571 31.823 0.016 0.000 1.040 78 V HN 0.909 nan 8.190 nan 0.000 0.434 79 L N 3.173 124.388 121.223 -0.015 0.000 2.362 79 L HA 0.880 5.205 4.340 -0.025 0.000 0.275 79 L C -0.345 176.437 176.870 -0.146 0.000 0.998 79 L CA -0.055 54.656 54.840 -0.215 0.000 0.820 79 L CB 1.471 43.183 42.059 -0.578 0.000 1.270 79 L HN 1.098 nan 8.230 nan 0.000 0.415 80 K N 3.042 123.345 120.400 -0.162 0.000 2.507 80 K HA 0.915 5.220 4.320 -0.025 0.000 0.284 80 K C -0.112 176.407 176.600 -0.134 0.000 1.038 80 K CA -0.576 55.650 56.287 -0.102 0.000 0.903 80 K CB 0.999 33.469 32.500 -0.050 0.000 1.531 80 K HN 0.996 nan 8.250 nan 0.000 0.430 81 G N -0.477 108.269 108.800 -0.090 0.000 2.593 81 G HA2 0.142 4.087 3.960 -0.025 0.000 0.237 81 G HA3 0.142 4.087 3.960 -0.025 0.000 0.237 81 G C 0.581 175.415 174.900 -0.110 0.000 1.312 81 G CA 0.558 45.610 45.100 -0.079 0.000 0.896 81 G HN 1.774 nan 8.290 nan 0.000 0.574 82 G N -0.738 108.022 108.800 -0.066 0.000 2.596 82 G HA2 -0.039 3.906 3.960 -0.025 0.000 0.295 82 G HA3 -0.039 3.906 3.960 -0.025 0.000 0.295 82 G C -0.414 174.480 174.900 -0.009 0.000 1.240 82 G CA 1.654 46.722 45.100 -0.054 0.000 0.985 82 G HN 1.604 nan 8.290 nan 0.000 0.555 83 P HA 0.276 nan 4.420 nan 0.000 0.257 83 P C 0.574 177.843 177.300 -0.051 0.000 1.281 83 P CA 0.180 63.275 63.100 -0.008 0.000 0.826 83 P CB 0.001 31.716 31.700 0.024 0.000 1.237 84 L N 1.226 122.387 121.223 -0.104 0.000 2.357 84 L HA 0.338 4.663 4.340 -0.025 0.000 0.273 84 L C 0.052 176.933 176.870 0.019 0.000 1.080 84 L CA -0.640 54.153 54.840 -0.077 0.000 0.803 84 L CB 0.569 42.495 42.059 -0.222 0.000 1.174 84 L HN -0.113 nan 8.230 nan 0.000 0.443 85 D N 0.807 121.265 120.400 0.097 0.000 2.471 85 D HA 0.679 5.304 4.640 -0.025 0.000 0.245 85 D C 0.026 176.386 176.300 0.099 0.000 1.116 85 D CA -0.338 53.704 54.000 0.070 0.000 0.853 85 D CB 1.833 42.660 40.800 0.045 0.000 1.123 85 D HN 0.838 nan 8.370 nan 0.000 0.540 86 G N 1.172 110.004 108.800 0.054 0.000 2.422 86 G HA2 0.178 4.123 3.960 -0.025 0.000 0.607 86 G HA3 0.178 4.123 3.960 -0.025 0.000 0.607 86 G C -0.847 174.073 174.900 0.034 0.000 1.270 86 G CA -0.777 44.319 45.100 -0.007 0.000 0.992 86 G HN 0.628 nan 8.290 nan 0.000 0.499 87 T N 0.732 115.236 114.554 -0.083 0.000 2.797 87 T HA 0.638 4.973 4.350 -0.025 0.000 0.279 87 T C -1.202 173.396 174.700 -0.170 0.000 0.991 87 T CA -0.024 62.042 62.100 -0.058 0.000 0.979 87 T CB 1.188 69.991 68.868 -0.108 0.000 0.943 87 T HN 0.485 nan 8.240 nan 0.000 0.444 88 Y N 1.862 122.062 120.300 -0.167 0.000 2.341 88 Y HA 0.468 5.002 4.550 -0.026 0.000 0.338 88 Y C 0.792 176.590 175.900 -0.170 0.000 0.965 88 Y CA -1.106 56.890 58.100 -0.174 0.000 1.108 88 Y CB 1.207 39.599 38.460 -0.112 0.000 1.180 88 Y HN 0.354 nan 8.280 nan 0.000 0.458 89 R N 2.676 122.992 120.500 -0.307 0.000 2.349 89 R HA 0.376 4.701 4.340 -0.025 0.000 0.299 89 R C -0.901 175.327 176.300 -0.120 0.000 1.027 89 R CA -1.110 54.811 56.100 -0.299 0.000 0.958 89 R CB 1.173 31.078 30.300 -0.658 0.000 1.047 89 R HN 0.539 nan 8.270 nan 0.000 0.468 90 L N 4.209 125.404 121.223 -0.046 0.000 2.410 90 L HA 0.092 4.417 4.340 -0.025 0.000 0.273 90 L C 0.535 177.344 176.870 -0.103 0.000 1.144 90 L CA 0.819 55.472 54.840 -0.311 0.000 0.863 90 L CB 0.525 42.253 42.059 -0.552 0.000 1.140 90 L HN 0.806 nan 8.230 nan 0.000 0.463 91 I N 2.413 122.986 120.570 0.005 0.000 3.718 91 I HA 0.198 4.353 4.170 -0.025 0.000 0.297 91 I C -0.392 175.819 176.117 0.156 0.000 1.220 91 I CA 0.029 61.430 61.300 0.168 0.000 1.381 91 I CB 0.295 38.439 38.000 0.240 0.000 1.238 91 I HN 0.892 nan 8.210 nan 0.000 0.448 92 Q N 0.558 120.416 119.800 0.097 0.000 2.702 92 Q HA 0.394 4.718 4.340 -0.025 0.000 0.289 92 Q C -1.292 174.808 176.000 0.166 0.000 0.923 92 Q CA -0.794 55.102 55.803 0.155 0.000 0.787 92 Q CB 1.362 30.132 28.738 0.053 0.000 1.476 92 Q HN 0.161 nan 8.270 nan 0.000 0.402 93 F N -1.063 118.972 119.950 0.141 0.000 2.599 93 F HA 0.924 5.439 4.527 -0.018 0.000 0.311 93 F C -0.954 174.813 175.800 -0.056 0.000 1.076 93 F CA -0.587 57.394 58.000 -0.031 0.000 0.937 93 F CB 1.929 40.884 39.000 -0.075 0.000 1.282 93 F HN 0.884 nan 8.300 nan 0.000 0.460 94 H N -0.342 118.791 119.070 0.104 0.000 2.960 94 H HA 0.648 5.193 4.556 -0.019 0.000 0.323 94 H C -2.245 172.890 175.328 -0.321 0.000 1.326 94 H CA -1.089 54.849 56.048 -0.184 0.000 1.124 94 H CB 1.780 31.438 29.762 -0.174 0.000 1.853 94 H HN 0.650 nan 8.280 nan 0.000 0.536 95 F N -0.335 119.497 119.950 -0.198 0.000 2.631 95 F HA 0.510 5.017 4.527 -0.032 0.000 0.328 95 F C 0.126 175.952 175.800 0.044 0.000 1.067 95 F CA -0.666 57.358 58.000 0.041 0.000 0.969 95 F CB 1.819 40.987 39.000 0.280 0.000 1.332 95 F HN 0.423 nan 8.300 nan 0.000 0.490 96 H N -0.145 119.289 119.070 0.607 0.000 2.679 96 H HA 0.362 4.906 4.556 -0.020 0.000 0.360 96 H C -1.557 174.119 175.328 0.580 0.000 1.105 96 H CA -0.909 55.363 56.048 0.372 0.000 1.196 96 H CB 2.175 32.106 29.762 0.282 0.000 1.636 96 H HN 0.806 nan 8.280 nan 0.000 0.531 97 W N 1.523 123.081 121.300 0.430 0.000 3.042 97 W HA 0.688 5.322 4.660 -0.043 0.000 0.342 97 W C -0.795 175.946 176.519 0.369 0.000 1.240 97 W CA -1.297 56.264 57.345 0.359 0.000 1.166 97 W CB 0.511 30.204 29.460 0.387 0.000 1.469 97 W HN 0.695 nan 8.180 nan 0.000 0.579 98 G N -0.256 108.837 108.800 0.487 0.000 2.705 98 G HA2 0.433 4.378 3.960 -0.025 0.000 0.299 98 G HA3 0.433 4.378 3.960 -0.025 0.000 0.299 98 G C 0.174 175.308 174.900 0.391 0.000 1.315 98 G CA -0.428 44.918 45.100 0.410 0.000 1.045 98 G HN 0.934 nan 8.290 nan 0.000 0.517 99 S N -1.541 114.344 115.700 0.307 0.000 2.528 99 S HA 0.315 4.770 4.470 -0.025 0.000 0.219 99 S C 0.605 175.315 174.600 0.183 0.000 0.985 99 S CA -0.004 58.340 58.200 0.239 0.000 0.914 99 S CB -0.279 63.040 63.200 0.198 0.000 0.776 99 S HN 0.303 nan 8.310 nan 0.000 0.526 100 L N 0.830 122.156 121.223 0.172 0.000 2.376 100 L HA 0.492 4.817 4.340 -0.025 0.000 0.258 100 L C -0.132 176.795 176.870 0.096 0.000 1.013 100 L CA -0.920 53.988 54.840 0.113 0.000 0.822 100 L CB 1.631 43.746 42.059 0.094 0.000 1.388 100 L HN -0.171 nan 8.230 nan 0.000 0.413 101 D N 1.313 121.748 120.400 0.060 0.000 2.309 101 D HA -0.083 4.542 4.640 -0.025 0.000 0.212 101 D C 1.706 178.015 176.300 0.016 0.000 0.968 101 D CA 1.212 55.237 54.000 0.042 0.000 0.882 101 D CB 0.109 40.923 40.800 0.022 0.000 0.918 101 D HN 0.834 nan 8.370 nan 0.000 0.503 102 G N 0.042 108.845 108.800 0.004 0.000 2.920 102 G HA2 -0.039 3.906 3.960 -0.025 0.000 0.208 102 G HA3 -0.039 3.906 3.960 -0.025 0.000 0.208 102 G C 0.533 175.385 174.900 -0.079 0.000 1.159 102 G CA 0.043 45.119 45.100 -0.039 0.000 0.784 102 G HN 0.373 nan 8.290 nan 0.000 0.535 103 Q N -3.377 116.384 119.800 -0.065 0.000 2.534 103 Q HA 0.603 4.928 4.340 -0.025 0.000 0.290 103 Q C 0.085 175.960 176.000 -0.208 0.000 0.991 103 Q CA -0.489 55.187 55.803 -0.212 0.000 0.783 103 Q CB 1.513 30.172 28.738 -0.132 0.000 1.470 103 Q HN 0.359 nan 8.270 nan 0.000 0.406 104 G N 0.557 108.998 108.800 -0.598 0.000 3.505 104 G HA2 -0.156 3.789 3.960 -0.025 0.000 0.210 104 G HA3 -0.156 3.789 3.960 -0.025 0.000 0.210 104 G C 0.054 174.824 174.900 -0.216 0.000 1.047 104 G CA 0.091 45.005 45.100 -0.310 0.000 0.884 104 G HN 1.136 nan 8.290 nan 0.000 0.434 105 S N 0.522 116.140 115.700 -0.137 0.000 2.603 105 S HA 0.591 5.046 4.470 -0.025 0.000 0.268 105 S C 0.835 175.434 174.600 -0.001 0.000 1.317 105 S CA 0.624 58.900 58.200 0.125 0.000 1.012 105 S CB 2.057 65.480 63.200 0.372 0.000 0.926 105 S HN 0.376 nan 8.310 nan 0.000 0.539 106 E N 0.655 120.955 120.200 0.166 0.000 2.079 106 E HA 0.040 4.375 4.350 -0.025 0.000 0.191 106 E C -0.071 176.530 176.600 0.001 0.000 0.961 106 E CA 0.488 56.936 56.400 0.080 0.000 0.823 106 E CB -0.166 29.539 29.700 0.008 0.000 0.789 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.559 119.745 119.070 0.193 0.000 2.607 107 H HA 0.164 4.705 4.556 -0.026 0.000 0.367 107 H C 0.078 175.550 175.328 0.241 0.000 1.181 107 H CA 0.434 56.595 56.048 0.189 0.000 1.402 107 H CB 1.016 30.935 29.762 0.262 0.000 1.474 107 H HN 0.019 nan 8.280 nan 0.000 0.596 108 T N -1.310 113.358 114.554 0.190 0.000 2.906 108 T HA 0.600 4.935 4.350 -0.025 0.000 0.295 108 T C -0.971 173.697 174.700 -0.054 0.000 1.075 108 T CA -1.012 61.090 62.100 0.004 0.000 1.005 108 T CB 1.186 70.007 68.868 -0.078 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.395 122.220 119.914 -0.149 0.000 2.350 109 V HA 0.367 4.471 4.120 -0.025 0.000 0.285 109 V C -0.483 175.520 176.094 -0.151 0.000 1.014 109 V CA -0.588 61.607 62.300 -0.175 0.000 0.831 109 V CB 0.729 32.492 31.823 -0.101 0.000 1.000 109 V HN 1.122 nan 8.190 nan 0.000 0.433 110 D N 4.864 125.175 120.400 -0.149 0.000 2.708 110 D HA -0.172 4.453 4.640 -0.025 0.000 0.236 110 D C 1.043 177.287 176.300 -0.094 0.000 1.146 110 D CA 0.886 54.828 54.000 -0.098 0.000 0.662 110 D CB -0.432 40.330 40.800 -0.063 0.000 1.059 110 D HN 0.809 nan 8.370 nan 0.000 0.428 111 K N -2.644 117.692 120.400 -0.107 0.000 3.547 111 K HA -0.261 4.044 4.320 -0.025 0.000 0.309 111 K C 0.555 177.070 176.600 -0.143 0.000 1.324 111 K CA 1.341 57.565 56.287 -0.104 0.000 0.988 111 K CB -1.358 31.097 32.500 -0.076 0.000 1.261 111 K HN 0.600 nan 8.250 nan 0.000 0.444 112 K N 2.316 122.603 120.400 -0.188 0.000 2.322 112 K HA 0.145 4.450 4.320 -0.025 0.000 0.283 112 K C -0.340 176.037 176.600 -0.372 0.000 1.042 112 K CA 0.044 56.158 56.287 -0.289 0.000 0.958 112 K CB 0.563 32.848 32.500 -0.359 0.000 0.984 112 K HN -0.018 nan 8.250 nan 0.000 0.473 113 K N 3.149 123.326 120.400 -0.372 0.000 2.138 113 K HA 0.231 4.536 4.320 -0.025 0.000 0.263 113 K C -0.961 175.375 176.600 -0.440 0.000 0.965 113 K CA -0.683 55.399 56.287 -0.341 0.000 0.868 113 K CB 1.004 33.322 32.500 -0.303 0.000 1.083 113 K HN 0.392 nan 8.250 nan 0.000 0.443 114 Y N -0.388 119.805 120.300 -0.178 0.000 2.568 114 Y HA 0.240 4.774 4.550 -0.026 0.000 0.327 114 Y C 1.247 177.135 175.900 -0.019 0.000 1.163 114 Y CA -0.323 57.727 58.100 -0.083 0.000 1.219 114 Y CB 1.385 39.830 38.460 -0.024 0.000 1.308 114 Y HN 0.748 nan 8.280 nan 0.000 0.503 115 A N 0.921 123.871 122.820 0.216 0.000 2.015 115 A HA 0.352 4.657 4.320 -0.025 0.000 0.219 115 A C 0.750 178.478 177.584 0.240 0.000 1.163 115 A CA 1.706 53.840 52.037 0.160 0.000 0.646 115 A CB -0.524 18.550 19.000 0.124 0.000 0.806 115 A HN 0.783 nan 8.150 nan 0.000 0.448 116 A N -1.854 121.159 122.820 0.322 0.000 2.540 116 A HA 0.655 4.960 4.320 -0.025 0.000 0.291 116 A C -1.062 176.793 177.584 0.452 0.000 1.083 116 A CA -0.210 52.086 52.037 0.432 0.000 0.650 116 A CB 0.646 19.945 19.000 0.497 0.000 1.292 116 A HN 0.218 nan 8.150 nan 0.000 0.435 117 E N -0.047 120.436 120.200 0.471 0.000 2.290 117 E HA 0.512 4.847 4.350 -0.025 0.000 0.274 117 E C -2.009 174.694 176.600 0.172 0.000 0.889 117 E CA -0.649 55.937 56.400 0.311 0.000 0.760 117 E CB 1.781 31.639 29.700 0.263 0.000 1.206 117 E HN 0.775 nan 8.360 nan 0.000 0.419 118 L N 4.623 125.871 121.223 0.041 0.000 2.289 118 L HA 0.420 4.745 4.340 -0.025 0.000 0.285 118 L C -1.465 175.323 176.870 -0.137 0.000 1.049 118 L CA -0.063 54.605 54.840 -0.286 0.000 0.804 118 L CB 0.937 42.804 42.059 -0.320 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.585 124.492 119.070 -0.273 0.000 2.708 119 H HA 0.454 4.994 4.556 -0.026 0.000 0.320 119 H C -1.041 174.164 175.328 -0.205 0.000 0.991 119 H CA -0.839 55.108 56.048 -0.168 0.000 1.243 119 H CB 1.380 31.051 29.762 -0.151 0.000 1.446 119 H HN 0.499 nan 8.280 nan 0.000 0.502 120 L N 4.697 125.955 121.223 0.058 0.000 2.262 120 L HA 0.246 4.571 4.340 -0.025 0.000 0.288 120 L C -0.414 176.462 176.870 0.010 0.000 1.035 120 L CA -0.662 54.198 54.840 0.033 0.000 0.820 120 L CB 1.090 43.212 42.059 0.104 0.000 1.204 120 L HN 0.370 nan 8.230 nan 0.000 0.424 121 V N 3.002 122.886 119.914 -0.050 0.000 2.432 121 V HA 0.330 4.435 4.120 -0.025 0.000 0.275 121 V C -0.415 175.637 176.094 -0.070 0.000 1.043 121 V CA -0.587 61.738 62.300 0.041 0.000 0.925 121 V CB 0.728 32.656 31.823 0.175 0.000 0.985 121 V HN 0.623 nan 8.190 nan 0.000 0.466 122 H N 3.451 122.621 119.070 0.167 0.000 2.690 122 H HA 0.654 5.196 4.556 -0.023 0.000 0.368 122 H C -0.703 174.877 175.328 0.419 0.000 1.150 122 H CA -0.722 55.457 56.048 0.219 0.000 1.174 122 H CB 1.588 31.426 29.762 0.126 0.000 1.684 122 H HN 0.782 nan 8.280 nan 0.000 0.538 123 W N 1.062 122.603 121.300 0.401 0.000 2.761 123 W HA 0.431 5.075 4.660 -0.025 0.000 0.340 123 W C -0.715 175.825 176.519 0.035 0.000 1.072 123 W CA -0.918 56.600 57.345 0.288 0.000 1.215 123 W CB 0.982 30.617 29.460 0.290 0.000 1.420 123 W HN 0.449 nan 8.180 nan 0.000 0.519 124 N N 3.201 121.882 118.700 -0.031 0.000 2.427 124 N HA -0.010 4.715 4.740 -0.025 0.000 0.269 124 N C 0.670 176.089 175.510 -0.152 0.000 1.235 124 N CA 0.595 53.286 53.050 -0.598 0.000 0.934 124 N CB 0.849 39.068 38.487 -0.446 0.000 1.121 124 N HN 0.537 nan 8.380 nan 0.000 0.480 128 Y N 1.908 122.266 120.300 0.095 0.000 2.466 128 Y HA 0.325 4.860 4.550 -0.025 0.000 0.272 128 Y C 1.850 177.808 175.900 0.097 0.000 1.169 128 Y CA 0.719 58.866 58.100 0.078 0.000 1.285 128 Y CB 0.884 39.371 38.460 0.045 0.000 1.078 128 Y HN 0.487 nan 8.280 nan 0.000 0.523 129 G N 0.699 109.678 108.800 0.298 0.000 2.708 129 G HA2 -0.364 3.581 3.960 -0.025 0.000 0.229 129 G HA3 -0.364 3.581 3.960 -0.025 0.000 0.229 129 G C -0.039 174.929 174.900 0.113 0.000 1.236 129 G CA 0.760 45.999 45.100 0.232 0.000 0.749 129 G HN 0.524 nan 8.290 nan 0.000 0.515 130 D N -2.093 118.183 120.400 -0.207 0.000 2.599 130 D HA 0.566 5.191 4.640 -0.025 0.000 0.252 130 D C 0.548 176.321 176.300 -0.878 0.000 1.232 130 D CA -0.286 53.284 54.000 -0.717 0.000 0.819 130 D CB 0.066 40.685 40.800 -0.302 0.000 1.401 130 D HN 0.266 nan 8.370 nan 0.000 0.429 131 F N 1.158 120.351 119.950 -1.261 0.000 2.126 131 F HA 0.034 4.548 4.527 -0.022 0.000 0.299 131 F C 2.168 177.749 175.800 -0.364 0.000 1.096 131 F CA 2.498 59.994 58.000 -0.839 0.000 1.255 131 F CB -0.449 38.156 39.000 -0.658 0.000 0.997 131 F HN 0.539 nan 8.300 nan 0.000 0.479 132 G N 0.337 109.003 108.800 -0.223 0.000 2.442 132 G HA2 -0.244 3.701 3.960 -0.025 0.000 0.219 132 G HA3 -0.244 3.701 3.960 -0.025 0.000 0.219 132 G C 1.751 176.499 174.900 -0.252 0.000 1.141 132 G CA 0.797 45.779 45.100 -0.196 0.000 0.763 132 G HN 0.218 nan 8.290 nan 0.000 0.554 133 K N 0.787 121.051 120.400 -0.227 0.000 2.116 133 K HA 0.194 4.499 4.320 -0.025 0.000 0.203 133 K C 2.869 179.295 176.600 -0.291 0.000 1.052 133 K CA 0.958 57.133 56.287 -0.187 0.000 0.952 133 K CB -0.696 31.761 32.500 -0.071 0.000 0.729 133 K HN 0.246 nan 8.250 nan 0.000 0.446 134 A N 1.725 124.375 122.820 -0.283 0.000 1.940 134 A HA -0.139 4.166 4.320 -0.025 0.000 0.219 134 A C 2.269 179.626 177.584 -0.379 0.000 1.176 134 A CA 2.006 53.877 52.037 -0.278 0.000 0.631 134 A CB -0.865 18.127 19.000 -0.013 0.000 0.814 134 A HN 0.161 nan 8.150 nan 0.000 0.446 135 V N -3.114 116.516 119.914 -0.475 0.000 3.241 135 V HA -0.124 3.980 4.120 -0.025 0.000 0.269 135 V C 1.628 177.563 176.094 -0.266 0.000 1.151 135 V CA 2.035 64.102 62.300 -0.389 0.000 1.158 135 V CB -0.874 30.670 31.823 -0.465 0.000 0.764 135 V HN 0.477 nan 8.190 nan 0.000 0.508 136 Q N 0.174 119.804 119.800 -0.283 0.000 2.360 136 Q HA 0.244 4.569 4.340 -0.025 0.000 0.202 136 Q C 0.390 176.244 176.000 -0.243 0.000 0.915 136 Q CA 0.337 56.008 55.803 -0.219 0.000 0.943 136 Q CB 0.265 28.888 28.738 -0.192 0.000 1.064 136 Q HN 0.687 nan 8.270 nan 0.000 0.511 137 Q N -0.251 119.350 119.800 -0.331 0.000 2.345 137 Q HA 0.257 4.582 4.340 -0.025 0.000 0.268 137 Q C -1.918 173.988 176.000 -0.156 0.000 1.054 137 Q CA -2.115 53.492 55.803 -0.326 0.000 0.835 137 Q CB 1.215 29.502 28.738 -0.752 0.000 1.339 137 Q HN -0.043 nan 8.270 nan 0.000 0.447 138 P HA -0.134 nan 4.420 nan 0.000 0.222 138 P C 0.119 177.441 177.300 0.036 0.000 1.147 138 P CA 1.308 64.404 63.100 -0.005 0.000 0.790 138 P CB 0.411 32.121 31.700 0.017 0.000 0.780 139 D N -1.501 118.948 120.400 0.082 0.000 2.696 139 D HA 0.139 4.764 4.640 -0.025 0.000 0.269 139 D C 1.533 178.004 176.300 0.285 0.000 1.319 139 D CA -0.473 53.636 54.000 0.182 0.000 0.826 139 D CB -0.841 40.089 40.800 0.216 0.000 1.086 139 D HN 0.008 nan 8.370 nan 0.000 0.481 140 G N 0.320 109.203 108.800 0.137 0.000 2.403 140 G HA2 0.118 4.063 3.960 -0.025 0.000 0.216 140 G HA3 0.118 4.063 3.960 -0.025 0.000 0.216 140 G C 0.677 175.744 174.900 0.278 0.000 1.154 140 G CA 0.329 45.513 45.100 0.140 0.000 0.784 140 G HN 0.285 nan 8.290 nan 0.000 0.538 141 L N -0.295 121.065 121.223 0.228 0.000 2.323 141 L HA 0.754 5.079 4.340 -0.025 0.000 0.265 141 L C -0.610 176.317 176.870 0.095 0.000 1.012 141 L CA -1.159 53.835 54.840 0.257 0.000 0.820 141 L CB 2.446 44.562 42.059 0.095 0.000 1.334 141 L HN 0.043 nan 8.230 nan 0.000 0.427 142 A N 1.807 124.626 122.820 -0.001 0.000 2.353 142 A HA 0.738 5.043 4.320 -0.025 0.000 0.299 142 A C -1.128 176.312 177.584 -0.240 0.000 1.089 142 A CA -0.433 51.387 52.037 -0.363 0.000 0.736 142 A CB 1.524 20.029 19.000 -0.824 0.000 1.195 142 A HN 0.339 nan 8.150 nan 0.000 0.447 143 V N 3.287 122.909 119.914 -0.487 0.000 2.448 143 V HA 0.404 4.509 4.120 -0.025 0.000 0.295 143 V C -0.564 175.340 176.094 -0.317 0.000 1.025 143 V CA -0.558 61.463 62.300 -0.466 0.000 0.859 143 V CB 1.446 32.606 31.823 -1.106 0.000 0.988 143 V HN 0.808 nan 8.190 nan 0.000 0.431 144 L N 4.916 126.102 121.223 -0.062 0.000 2.260 144 L HA 0.784 5.109 4.340 -0.025 0.000 0.289 144 L C 0.582 177.513 176.870 0.102 0.000 1.057 144 L CA 0.400 55.237 54.840 -0.005 0.000 0.811 144 L CB 0.870 42.953 42.059 0.040 0.000 1.184 144 L HN 0.728 nan 8.230 nan 0.000 0.429 145 G N 6.357 115.244 108.800 0.146 0.000 2.372 145 G HA2 0.639 4.584 3.960 -0.025 0.000 0.323 145 G HA3 0.639 4.584 3.960 -0.025 0.000 0.323 145 G C -0.935 173.922 174.900 -0.072 0.000 1.152 145 G CA -0.405 44.813 45.100 0.197 0.000 0.906 145 G HN 0.575 nan 8.290 nan 0.000 0.460 146 I N 1.619 122.131 120.570 -0.095 0.000 2.466 146 I HA 0.335 4.490 4.170 -0.025 0.000 0.289 146 I C -0.826 175.204 176.117 -0.146 0.000 1.026 146 I CA -0.687 60.523 61.300 -0.150 0.000 1.078 146 I CB 2.126 40.106 38.000 -0.033 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.873 125.801 119.950 -0.037 0.000 2.389 147 F HA 0.429 4.941 4.527 -0.026 0.000 0.337 147 F C -0.090 175.646 175.800 -0.107 0.000 1.112 147 F CA -0.466 57.430 58.000 -0.173 0.000 1.192 147 F CB 0.700 39.248 39.000 -0.753 0.000 1.185 147 F HN 0.137 nan 8.300 nan 0.000 0.552 148 L N 3.021 124.385 121.223 0.234 0.000 2.333 148 L HA 0.446 4.770 4.340 -0.025 0.000 0.280 148 L C -0.457 176.551 176.870 0.230 0.000 1.004 148 L CA -0.732 54.229 54.840 0.202 0.000 0.820 148 L CB 1.734 43.932 42.059 0.232 0.000 1.247 148 L HN 0.591 nan 8.230 nan 0.000 0.416 149 K N 1.970 122.483 120.400 0.189 0.000 2.208 149 K HA 0.808 5.113 4.320 -0.025 0.000 0.247 149 K C -1.110 175.553 176.600 0.105 0.000 0.953 149 K CA -0.884 55.531 56.287 0.213 0.000 0.837 149 K CB 1.930 34.570 32.500 0.233 0.000 1.131 149 K HN 0.157 nan 8.250 nan 0.000 0.431 150 V N 2.120 122.078 119.914 0.073 0.000 2.461 150 V HA 0.530 4.635 4.120 -0.025 0.000 0.275 150 V C 0.561 176.669 176.094 0.023 0.000 1.047 150 V CA 0.689 63.004 62.300 0.025 0.000 0.955 150 V CB 0.355 32.182 31.823 0.007 0.000 0.988 150 V HN 1.106 nan 8.190 nan 0.000 0.471 151 G N 3.635 112.442 108.800 0.011 0.000 3.183 151 G HA2 0.182 4.127 3.960 -0.025 0.000 0.140 151 G HA3 0.182 4.127 3.960 -0.025 0.000 0.140 151 G C -0.255 174.647 174.900 0.004 0.000 1.209 151 G CA -0.094 45.014 45.100 0.012 0.000 1.438 151 G HN 0.548 nan 8.290 nan 0.000 0.700 152 S N 0.910 116.615 115.700 0.009 0.000 2.592 152 S HA 0.625 5.080 4.470 -0.025 0.000 0.271 152 S C 0.653 175.255 174.600 0.003 0.000 1.326 152 S CA 0.208 58.411 58.200 0.006 0.000 1.024 152 S CB 1.325 64.531 63.200 0.011 0.000 0.921 152 S HN 1.171 nan 8.310 nan 0.000 0.527 153 A N 1.855 124.674 122.820 -0.001 0.000 2.425 153 A HA 0.425 4.730 4.320 -0.025 0.000 0.242 153 A C 0.161 177.755 177.584 0.015 0.000 1.077 153 A CA -0.166 51.870 52.037 -0.003 0.000 0.781 153 A CB 0.052 19.049 19.000 -0.005 0.000 1.020 153 A HN 0.577 nan 8.150 nan 0.000 0.494 154 K N 2.477 122.892 120.400 0.025 0.000 2.334 154 K HA 0.457 4.762 4.320 -0.025 0.000 0.265 154 K C -2.292 174.349 176.600 0.068 0.000 1.039 154 K CA -2.187 54.132 56.287 0.053 0.000 0.920 154 K CB 1.108 33.654 32.500 0.076 0.000 1.160 154 K HN 0.283 nan 8.250 nan 0.000 0.451 155 P HA -0.147 nan 4.420 nan 0.000 0.215 155 P C 0.885 178.249 177.300 0.107 0.000 1.157 155 P CA 1.330 64.471 63.100 0.067 0.000 0.874 155 P CB 0.226 31.954 31.700 0.047 0.000 0.790 156 G N -0.949 107.921 108.800 0.116 0.000 2.586 156 G HA2 -0.180 3.765 3.960 -0.025 0.000 0.215 156 G HA3 -0.180 3.765 3.960 -0.025 0.000 0.215 156 G C 1.271 176.371 174.900 0.335 0.000 1.128 156 G CA 0.204 45.403 45.100 0.165 0.000 0.774 156 G HN 0.248 nan 8.290 nan 0.000 0.543 157 L N -0.608 120.784 121.223 0.282 0.000 2.513 157 L HA 0.332 4.657 4.340 -0.025 0.000 0.222 157 L C 2.448 179.469 176.870 0.252 0.000 1.096 157 L CA 0.898 55.935 54.840 0.328 0.000 0.857 157 L CB 0.096 42.295 42.059 0.233 0.000 1.026 157 L HN 0.147 nan 8.230 nan 0.000 0.469 158 Q N 0.424 120.337 119.800 0.188 0.000 2.135 158 Q HA -0.230 4.095 4.340 -0.025 0.000 0.204 158 Q C 2.032 178.126 176.000 0.158 0.000 0.981 158 Q CA 1.887 57.768 55.803 0.130 0.000 0.856 158 Q CB -0.103 28.691 28.738 0.093 0.000 0.902 158 Q HN 0.452 nan 8.270 nan 0.000 0.425 159 K N -0.889 119.664 120.400 0.255 0.000 2.147 159 K HA -0.100 4.205 4.320 -0.025 0.000 0.205 159 K C 1.955 178.738 176.600 0.304 0.000 1.049 159 K CA 1.372 57.833 56.287 0.290 0.000 0.936 159 K CB -0.080 32.649 32.500 0.381 0.000 0.722 159 K HN 0.118 nan 8.250 nan 0.000 0.446 160 V N 0.963 121.015 119.914 0.229 0.000 2.323 160 V HA -0.190 3.915 4.120 -0.025 0.000 0.244 160 V C 2.325 178.312 176.094 -0.179 0.000 1.041 160 V CA 1.297 63.562 62.300 -0.059 0.000 1.025 160 V CB -0.256 31.554 31.823 -0.022 0.000 0.656 160 V HN 0.038 nan 8.190 nan 0.000 0.451 161 V N 0.264 120.148 119.914 -0.049 0.000 2.343 161 V HA -0.260 3.845 4.120 -0.025 0.000 0.247 161 V C 2.214 178.249 176.094 -0.097 0.000 1.051 161 V CA 2.170 64.424 62.300 -0.077 0.000 1.036 161 V CB -0.682 31.134 31.823 -0.012 0.000 0.654 161 V HN 0.566 nan 8.190 nan 0.000 0.451 162 D N -0.601 119.778 120.400 -0.035 0.000 2.264 162 D HA -0.092 4.533 4.640 -0.025 0.000 0.208 162 D C 1.875 178.144 176.300 -0.051 0.000 0.966 162 D CA 0.998 54.983 54.000 -0.026 0.000 0.864 162 D CB 0.185 40.998 40.800 0.021 0.000 0.933 162 D HN 0.386 nan 8.370 nan 0.000 0.499 163 V N 0.580 120.440 119.914 -0.089 0.000 3.608 163 V HA 0.018 4.123 4.120 -0.025 0.000 0.269 163 V C 2.050 178.013 176.094 -0.218 0.000 1.245 163 V CA 0.262 62.489 62.300 -0.122 0.000 1.138 163 V CB -0.133 31.619 31.823 -0.117 0.000 0.841 163 V HN 0.117 nan 8.190 nan 0.000 0.451 164 L N -0.298 120.755 121.223 -0.282 0.000 2.127 164 L HA -0.168 4.157 4.340 -0.025 0.000 0.211 164 L C 2.251 179.000 176.870 -0.202 0.000 1.089 164 L CA 1.770 56.413 54.840 -0.327 0.000 0.757 164 L CB -0.742 41.083 42.059 -0.389 0.000 0.899 164 L HN 0.373 nan 8.230 nan 0.000 0.434 165 D N -0.056 120.259 120.400 -0.141 0.000 2.182 165 D HA -0.155 4.470 4.640 -0.025 0.000 0.201 165 D C 2.276 178.525 176.300 -0.086 0.000 0.986 165 D CA 1.847 55.790 54.000 -0.095 0.000 0.847 165 D CB 0.043 40.803 40.800 -0.068 0.000 0.942 165 D HN 0.430 nan 8.370 nan 0.000 0.467 166 S N 0.586 116.230 115.700 -0.095 0.000 2.522 166 S HA -0.053 4.402 4.470 -0.025 0.000 0.227 166 S C 1.613 176.161 174.600 -0.087 0.000 0.986 166 S CA 0.012 58.165 58.200 -0.078 0.000 0.929 166 S CB -0.442 62.718 63.200 -0.068 0.000 0.769 166 S HN 0.449 nan 8.310 nan 0.000 0.529 167 I N -2.254 118.246 120.570 -0.117 0.000 3.176 167 I HA 0.496 4.651 4.170 -0.025 0.000 0.339 167 I C 1.049 177.110 176.117 -0.094 0.000 1.505 167 I CA -0.760 60.475 61.300 -0.108 0.000 0.969 167 I CB 0.446 38.360 38.000 -0.143 0.000 1.636 167 I HN -0.048 nan 8.210 nan 0.000 0.523 168 K N 1.812 122.166 120.400 -0.076 0.000 2.103 168 K HA -0.080 4.225 4.320 -0.025 0.000 0.207 168 K C 0.796 177.377 176.600 -0.032 0.000 1.048 168 K CA 1.950 58.203 56.287 -0.057 0.000 0.930 168 K CB 0.060 32.533 32.500 -0.044 0.000 0.716 168 K HN 0.706 nan 8.250 nan 0.000 0.444 169 T N -1.533 113.006 114.554 -0.026 0.000 2.940 169 T HA 0.236 4.571 4.350 -0.025 0.000 0.288 169 T C -0.563 174.130 174.700 -0.011 0.000 1.033 169 T CA -1.098 60.996 62.100 -0.009 0.000 1.033 169 T CB 1.870 70.734 68.868 -0.006 0.000 1.079 169 T HN 0.088 nan 8.240 nan 0.000 0.496 170 K N 0.180 120.582 120.400 0.003 0.000 2.511 170 K HA 0.290 4.595 4.320 -0.025 0.000 0.280 170 K C 1.412 177.995 176.600 -0.028 0.000 1.008 170 K CA 1.320 57.601 56.287 -0.009 0.000 1.050 170 K CB -0.654 31.846 32.500 0.000 0.000 0.889 170 K HN 1.119 nan 8.250 nan 0.000 0.484 171 G N 3.060 111.836 108.800 -0.040 0.000 2.234 171 G HA2 -0.203 3.742 3.960 -0.025 0.000 0.235 171 G HA3 -0.203 3.742 3.960 -0.025 0.000 0.235 171 G C -0.302 174.573 174.900 -0.042 0.000 0.997 171 G CA -0.152 44.923 45.100 -0.042 0.000 0.623 171 G HN 0.547 nan 8.290 nan 0.000 0.514 172 K N 1.576 121.951 120.400 -0.043 0.000 2.326 172 K HA 0.576 4.881 4.320 -0.025 0.000 0.275 172 K C 0.524 177.088 176.600 -0.059 0.000 1.018 172 K CA 0.677 56.936 56.287 -0.047 0.000 0.962 172 K CB 1.419 33.889 32.500 -0.049 0.000 0.953 172 K HN 0.849 nan 8.250 nan 0.000 0.475 173 S N -0.122 115.543 115.700 -0.058 0.000 2.595 173 S HA 0.870 5.325 4.470 -0.025 0.000 0.281 173 S C -1.200 173.363 174.600 -0.061 0.000 1.117 173 S CA -0.940 57.219 58.200 -0.067 0.000 0.873 173 S CB 2.240 65.406 63.200 -0.057 0.000 1.108 173 S HN 0.607 nan 8.310 nan 0.000 0.477 174 A N 1.051 123.832 122.820 -0.066 0.000 2.549 174 A HA 0.675 4.980 4.320 -0.025 0.000 0.297 174 A C -1.348 176.237 177.584 0.002 0.000 1.061 174 A CA -0.846 51.170 52.037 -0.036 0.000 0.690 174 A CB 0.964 19.936 19.000 -0.047 0.000 1.287 174 A HN 0.810 nan 8.150 nan 0.000 0.402 175 D N 0.549 120.964 120.400 0.025 0.000 2.455 175 D HA 0.293 4.917 4.640 -0.025 0.000 0.241 175 D C -1.198 175.188 176.300 0.144 0.000 1.138 175 D CA 1.356 55.384 54.000 0.047 0.000 0.877 175 D CB 0.654 41.467 40.800 0.022 0.000 1.187 175 D HN 0.327 nan 8.370 nan 0.000 0.451 176 F N 1.957 121.851 119.950 -0.094 0.000 2.971 176 F HA 0.093 4.612 4.527 -0.013 0.000 0.373 176 F C -0.185 175.564 175.800 -0.084 0.000 1.288 176 F CA -0.583 57.358 58.000 -0.099 0.000 1.204 176 F CB 0.590 39.492 39.000 -0.164 0.000 1.852 176 F HN 0.101 nan 8.300 nan 0.000 0.624 177 T N -0.725 113.716 114.554 -0.189 0.000 2.927 177 T HA 0.382 4.717 4.350 -0.025 0.000 0.281 177 T C 0.321 174.898 174.700 -0.205 0.000 0.998 177 T CA -0.396 61.606 62.100 -0.164 0.000 1.019 177 T CB 1.337 70.155 68.868 -0.083 0.000 1.061 177 T HN 0.489 nan 8.240 nan 0.000 0.518 178 N N -1.147 117.486 118.700 -0.111 0.000 2.725 178 N HA -0.181 4.544 4.740 -0.025 0.000 0.249 178 N C -1.069 174.398 175.510 -0.072 0.000 1.103 178 N CA 0.508 53.514 53.050 -0.073 0.000 0.707 178 N CB -1.751 36.695 38.487 -0.070 0.000 1.043 178 N HN 0.639 nan 8.380 nan 0.000 0.553 179 F N 1.389 121.214 119.950 -0.210 0.000 2.404 179 F HA 0.357 4.874 4.527 -0.017 0.000 0.345 179 F C 0.177 176.042 175.800 0.108 0.000 1.110 179 F CA -1.142 56.785 58.000 -0.121 0.000 1.130 179 F CB 0.826 39.722 39.000 -0.173 0.000 1.129 179 F HN -0.039 nan 8.300 nan 0.000 0.500 180 D N 8.543 128.514 120.400 -0.716 0.000 2.412 180 D HA 0.249 4.874 4.640 -0.025 0.000 0.224 180 D C -1.719 174.267 176.300 -0.525 0.000 1.093 180 D CA -2.279 51.482 54.000 -0.398 0.000 0.850 180 D CB 1.743 42.392 40.800 -0.252 0.000 1.046 180 D HN 0.323 nan 8.370 nan 0.000 0.507 181 P HA -0.076 nan 4.420 nan 0.000 0.228 181 P C 1.024 178.361 177.300 0.063 0.000 1.151 181 P CA 0.366 63.490 63.100 0.039 0.000 0.770 181 P CB 0.464 32.137 31.700 -0.045 0.000 0.786 182 R N -0.144 120.402 120.500 0.076 0.000 2.193 182 R HA -0.012 4.313 4.340 -0.025 0.000 0.229 182 R C 2.425 178.742 176.300 0.028 0.000 1.110 182 R CA 1.231 57.390 56.100 0.097 0.000 0.988 182 R CB -0.938 29.402 30.300 0.067 0.000 0.871 182 R HN 0.239 nan 8.270 nan 0.000 0.458 183 G N 0.162 108.946 108.800 -0.026 0.000 2.776 183 G HA2 -0.077 3.868 3.960 -0.025 0.000 0.209 183 G HA3 -0.077 3.868 3.960 -0.025 0.000 0.209 183 G C 1.098 176.036 174.900 0.063 0.000 1.145 183 G CA 0.099 45.199 45.100 -0.000 0.000 0.791 183 G HN 0.179 nan 8.290 nan 0.000 0.530 184 L N -0.159 121.107 121.223 0.073 0.000 2.693 184 L HA 0.396 4.721 4.340 -0.025 0.000 0.235 184 L C 0.449 177.353 176.870 0.056 0.000 1.127 184 L CA -0.187 54.707 54.840 0.090 0.000 0.914 184 L CB 0.194 42.286 42.059 0.056 0.000 1.193 184 L HN 0.050 nan 8.230 nan 0.000 0.502 185 L N 1.653 122.903 121.223 0.044 0.000 2.375 185 L HA 0.358 4.683 4.340 -0.025 0.000 0.271 185 L C -1.816 175.062 176.870 0.013 0.000 1.107 185 L CA -1.751 53.103 54.840 0.023 0.000 0.806 185 L CB 0.561 42.625 42.059 0.009 0.000 1.146 185 L HN -0.142 nan 8.230 nan 0.000 0.447 186 P HA 0.062 nan 4.420 nan 0.000 0.277 186 P C 0.124 177.412 177.300 -0.020 0.000 1.271 186 P CA -0.460 62.637 63.100 -0.005 0.000 0.795 186 P CB 1.048 32.741 31.700 -0.012 0.000 1.101 187 E N -0.081 120.104 120.200 -0.024 0.000 2.047 187 E HA -0.082 4.253 4.350 -0.025 0.000 0.191 187 E C 0.584 177.156 176.600 -0.046 0.000 0.987 187 E CA 0.696 57.077 56.400 -0.031 0.000 0.799 187 E CB -0.039 29.643 29.700 -0.029 0.000 0.752 187 E HN 0.387 nan 8.360 nan 0.000 0.449 188 S N -0.557 115.106 115.700 -0.062 0.000 2.578 188 S HA 0.286 4.741 4.470 -0.025 0.000 0.283 188 S C 0.380 174.932 174.600 -0.079 0.000 1.195 188 S CA -0.685 57.465 58.200 -0.084 0.000 1.050 188 S CB 1.068 64.190 63.200 -0.130 0.000 1.012 188 S HN 0.304 nan 8.310 nan 0.000 0.511 189 L N 2.638 123.825 121.223 -0.061 0.000 2.910 189 L HA 0.326 4.651 4.340 -0.025 0.000 0.252 189 L C -0.192 176.706 176.870 0.048 0.000 1.195 189 L CA -0.320 54.511 54.840 -0.016 0.000 1.003 189 L CB 0.035 42.088 42.059 -0.009 0.000 1.328 189 L HN 0.546 nan 8.230 nan 0.000 0.540 190 D N 1.245 121.586 120.400 -0.098 0.000 2.423 190 D HA 0.207 4.832 4.640 -0.025 0.000 0.238 190 D C -0.436 175.783 176.300 -0.134 0.000 1.142 190 D CA 0.786 54.667 54.000 -0.197 0.000 0.884 190 D CB 0.783 41.244 40.800 -0.564 0.000 1.199 190 D HN 0.118 nan 8.370 nan 0.000 0.438 191 Y N -1.694 118.565 120.300 -0.068 0.000 2.670 191 Y HA 0.614 5.149 4.550 -0.024 0.000 0.334 191 Y C -1.473 174.436 175.900 0.014 0.000 1.185 191 Y CA -1.449 56.613 58.100 -0.065 0.000 1.053 191 Y CB 1.068 39.530 38.460 0.003 0.000 1.298 191 Y HN 0.237 nan 8.280 nan 0.000 0.459 192 W N 0.631 122.208 121.300 0.461 0.000 2.706 192 W HA 0.649 5.293 4.660 -0.026 0.000 0.346 192 W C -0.803 175.976 176.519 0.433 0.000 1.071 192 W CA -0.745 56.801 57.345 0.334 0.000 1.206 192 W CB 2.327 31.948 29.460 0.269 0.000 1.413 192 W HN 0.718 nan 8.180 nan 0.000 0.542 193 T N 2.298 117.214 114.554 0.604 0.000 2.956 193 T HA 0.643 4.978 4.350 -0.025 0.000 0.312 193 T C -1.750 173.218 174.700 0.447 0.000 1.151 193 T CA -0.224 62.151 62.100 0.460 0.000 1.024 193 T CB 1.315 70.394 68.868 0.352 0.000 1.140 193 T HN 0.326 nan 8.240 nan 0.000 0.473 194 Y N 1.905 122.346 120.300 0.234 0.000 2.624 194 Y HA 0.774 5.309 4.550 -0.026 0.000 0.334 194 Y C -3.276 172.758 175.900 0.225 0.000 1.155 194 Y CA -2.536 55.679 58.100 0.191 0.000 1.046 194 Y CB 0.686 39.242 38.460 0.160 0.000 1.316 194 Y HN 0.397 nan 8.280 nan 0.000 0.457 195 P HA 0.487 nan 4.420 nan 0.000 0.287 195 P C -0.481 176.882 177.300 0.104 0.000 1.281 195 P CA 0.426 63.556 63.100 0.050 0.000 0.781 195 P CB 1.868 33.635 31.700 0.111 0.000 0.903 196 G N 1.960 110.822 108.800 0.104 0.000 3.107 196 G HA2 0.661 4.606 3.960 -0.025 0.000 0.233 196 G HA3 0.661 4.606 3.960 -0.025 0.000 0.233 196 G C -0.898 174.177 174.900 0.292 0.000 1.168 196 G CA -0.384 44.889 45.100 0.289 0.000 0.801 196 G HN 0.640 nan 8.290 nan 0.000 0.605 197 S N -1.573 114.379 115.700 0.419 0.000 2.732 197 S HA 0.725 5.180 4.470 -0.025 0.000 0.293 197 S C -0.634 174.204 174.600 0.396 0.000 1.159 197 S CA -0.756 57.619 58.200 0.291 0.000 0.847 197 S CB 1.056 64.365 63.200 0.181 0.000 1.169 197 S HN 0.580 nan 8.310 nan 0.000 0.501 198 L N 1.453 122.803 121.223 0.213 0.000 2.439 198 L HA 0.300 4.625 4.340 -0.025 0.000 0.269 198 L C 1.670 178.675 176.870 0.224 0.000 1.179 198 L CA 0.025 54.996 54.840 0.219 0.000 0.828 198 L CB 0.933 43.037 42.059 0.075 0.000 1.106 198 L HN 1.098 nan 8.230 nan 0.000 0.467 199 T N -3.523 111.211 114.554 0.300 0.000 3.086 199 T HA 0.082 4.417 4.350 -0.025 0.000 0.250 199 T C 0.488 175.306 174.700 0.198 0.000 1.074 199 T CA 0.073 62.327 62.100 0.256 0.000 0.988 199 T CB -0.320 68.713 68.868 0.275 0.000 0.988 199 T HN 0.714 nan 8.240 nan 0.000 0.530 200 T N -1.038 113.485 114.554 -0.051 0.000 2.906 200 T HA 0.639 4.974 4.350 -0.025 0.000 0.295 200 T C -3.387 170.757 174.700 -0.927 0.000 1.075 200 T CA -2.461 59.287 62.100 -0.587 0.000 1.005 200 T CB 1.754 70.361 68.868 -0.435 0.000 1.136 200 T HN -0.240 nan 8.240 nan 0.000 0.498 201 P HA 0.134 nan 4.420 nan 0.000 0.266 201 P C -1.528 175.171 177.300 -1.000 0.000 1.193 201 P CA -1.063 60.971 63.100 -1.777 0.000 0.770 201 P CB 0.093 30.030 31.700 -2.937 0.000 0.836 202 P HA 0.009 nan 4.420 nan 0.000 0.247 202 P C 0.242 177.287 177.300 -0.425 0.000 1.225 202 P CA 0.424 63.147 63.100 -0.629 0.000 0.768 202 P CB -0.126 31.450 31.700 -0.207 0.000 1.020 203 L N -2.830 118.158 121.223 -0.392 0.000 3.976 203 L HA -0.208 4.117 4.340 -0.025 0.000 0.418 203 L C 0.437 177.271 176.870 -0.059 0.000 1.177 203 L CA 0.034 54.767 54.840 -0.179 0.000 0.968 203 L CB -2.298 39.670 42.059 -0.152 0.000 1.933 203 L HN 0.086 nan 8.230 nan 0.000 0.976 204 L N 0.812 121.996 121.223 -0.066 0.000 2.514 204 L HA -0.003 4.322 4.340 -0.025 0.000 0.280 204 L C 1.234 178.107 176.870 0.005 0.000 1.223 204 L CA 0.476 55.296 54.840 -0.034 0.000 0.864 204 L CB 0.149 42.168 42.059 -0.066 0.000 1.118 204 L HN 0.166 nan 8.230 nan 0.000 0.494 205 E N 2.631 122.840 120.200 0.015 0.000 2.028 205 E HA 0.094 4.429 4.350 -0.025 0.000 0.275 205 E C 0.162 176.772 176.600 0.015 0.000 1.171 205 E CA -0.242 56.184 56.400 0.043 0.000 1.186 205 E CB 0.115 29.846 29.700 0.053 0.000 1.256 205 E HN 0.724 nan 8.360 nan 0.000 0.474 206 C N -1.167 118.132 119.300 -0.002 0.000 3.386 206 C HA 0.407 4.852 4.460 -0.025 0.000 0.279 206 C C 0.402 175.372 174.990 -0.033 0.000 1.508 206 C CA -0.638 58.361 59.018 -0.033 0.000 1.801 206 C CB -0.994 26.695 27.740 -0.086 0.000 2.798 206 C HN 0.165 nan 8.230 nan 0.000 0.605 207 V N 1.833 121.721 119.914 -0.044 0.000 2.459 207 V HA 0.485 4.590 4.120 -0.025 0.000 0.295 207 V C 0.093 176.063 176.094 -0.207 0.000 1.029 207 V CA 0.318 62.509 62.300 -0.181 0.000 0.874 207 V CB 1.771 33.368 31.823 -0.377 0.000 0.985 207 V HN 0.429 nan 8.190 nan 0.000 0.438 208 T N 4.457 118.849 114.554 -0.269 0.000 2.738 208 T HA 0.323 4.658 4.350 -0.025 0.000 0.298 208 T C -0.594 173.879 174.700 -0.378 0.000 0.962 208 T CA -0.058 61.900 62.100 -0.236 0.000 0.972 208 T CB 0.120 68.864 68.868 -0.206 0.000 0.928 208 T HN 0.559 nan 8.240 nan 0.000 0.474 209 W N 3.714 124.800 121.300 -0.356 0.000 2.315 209 W HA 0.566 5.208 4.660 -0.029 0.000 0.316 209 W C 0.014 176.413 176.519 -0.200 0.000 1.211 209 W CA -0.735 56.411 57.345 -0.332 0.000 1.201 209 W CB 0.553 29.677 29.460 -0.560 0.000 1.184 209 W HN 0.444 nan 8.180 nan 0.000 0.544 210 I N 4.641 125.246 120.570 0.058 0.000 2.466 210 I HA 0.198 4.353 4.170 -0.025 0.000 0.279 210 I C -0.837 175.351 176.117 0.119 0.000 1.033 210 I CA -0.873 60.431 61.300 0.007 0.000 1.123 210 I CB 0.880 38.711 38.000 -0.282 0.000 1.237 210 I HN -0.085 nan 8.210 nan 0.000 0.460 211 V N 6.935 127.002 119.914 0.254 0.000 2.347 211 V HA 0.367 4.471 4.120 -0.025 0.000 0.280 211 V C 0.374 176.630 176.094 0.271 0.000 1.021 211 V CA -0.601 61.815 62.300 0.194 0.000 0.847 211 V CB 1.593 33.520 31.823 0.173 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.444 212 L N 5.143 126.423 121.223 0.094 0.000 2.416 212 L HA 0.218 4.543 4.340 -0.025 0.000 0.272 212 L C 1.577 178.501 176.870 0.090 0.000 1.161 212 L CA -0.382 54.493 54.840 0.059 0.000 0.845 212 L CB 0.716 42.772 42.059 -0.005 0.000 1.119 212 L HN 0.797 nan 8.230 nan 0.000 0.464 213 K N 1.610 121.917 120.400 -0.157 0.000 2.155 213 K HA -0.070 4.235 4.320 -0.025 0.000 0.203 213 K C 0.686 177.287 176.600 0.001 0.000 1.052 213 K CA 0.807 56.958 56.287 -0.227 0.000 0.948 213 K CB 0.094 32.050 32.500 -0.906 0.000 0.728 213 K HN 0.539 nan 8.250 nan 0.000 0.448 214 E N 2.166 122.324 120.200 -0.070 0.000 2.194 214 E HA 0.180 4.515 4.350 -0.025 0.000 0.284 214 E C -2.309 174.308 176.600 0.028 0.000 1.035 214 E CA -2.863 53.521 56.400 -0.026 0.000 0.836 214 E CB 0.745 30.403 29.700 -0.071 0.000 1.070 214 E HN 0.109 nan 8.360 nan 0.000 0.401 215 P HA 0.217 nan 4.420 nan 0.000 0.278 215 P C -0.625 176.697 177.300 0.038 0.000 1.258 215 P CA -0.328 62.783 63.100 0.019 0.000 0.811 215 P CB 0.612 32.263 31.700 -0.081 0.000 1.063 216 I N -2.852 117.752 120.570 0.056 0.000 2.607 216 I HA 0.618 4.773 4.170 -0.025 0.000 0.305 216 I C -0.472 175.689 176.117 0.074 0.000 0.995 216 I CA -0.658 60.680 61.300 0.063 0.000 1.148 216 I CB 1.991 40.038 38.000 0.078 0.000 1.323 216 I HN 0.023 nan 8.210 nan 0.000 0.461 217 S N 3.264 119.000 115.700 0.061 0.000 2.525 217 S HA 0.717 5.172 4.470 -0.025 0.000 0.290 217 S C -0.275 174.348 174.600 0.038 0.000 1.152 217 S CA -0.645 57.587 58.200 0.053 0.000 1.072 217 S CB 1.779 65.004 63.200 0.042 0.000 1.027 217 S HN 0.660 nan 8.310 nan 0.000 0.500 218 V N 0.380 120.304 119.914 0.015 0.000 3.040 218 V HA 0.883 4.988 4.120 -0.025 0.000 0.312 218 V C 0.001 176.066 176.094 -0.049 0.000 1.115 218 V CA -1.112 61.171 62.300 -0.028 0.000 0.998 218 V CB 1.588 33.360 31.823 -0.085 0.000 1.042 218 V HN 0.859 nan 8.190 nan 0.000 0.433 219 S N 1.104 116.763 115.700 -0.067 0.000 2.632 219 S HA 0.327 4.782 4.470 -0.025 0.000 0.267 219 S C 1.341 175.885 174.600 -0.094 0.000 1.276 219 S CA 0.395 58.557 58.200 -0.062 0.000 0.998 219 S CB 1.283 64.453 63.200 -0.050 0.000 0.953 219 S HN 1.435 nan 8.310 nan 0.000 0.547 220 S N 0.623 116.282 115.700 -0.068 0.000 2.383 220 S HA -0.153 4.302 4.470 -0.025 0.000 0.229 220 S C 1.550 176.092 174.600 -0.097 0.000 1.030 220 S CA 1.759 59.916 58.200 -0.072 0.000 1.002 220 S CB -0.831 62.344 63.200 -0.041 0.000 0.829 220 S HN 0.798 nan 8.310 nan 0.000 0.467 221 E N 1.027 121.176 120.200 -0.085 0.000 2.106 221 E HA -0.106 4.229 4.350 -0.025 0.000 0.192 221 E C 2.364 178.882 176.600 -0.136 0.000 0.984 221 E CA 1.205 57.552 56.400 -0.087 0.000 0.806 221 E CB -0.203 29.461 29.700 -0.060 0.000 0.750 221 E HN 0.629 nan 8.360 nan 0.000 0.458 222 Q N 0.001 119.696 119.800 -0.175 0.000 2.046 222 Q HA -0.100 4.225 4.340 -0.025 0.000 0.200 222 Q C 2.262 177.956 176.000 -0.509 0.000 0.975 222 Q CA 1.472 57.115 55.803 -0.267 0.000 0.836 222 Q CB -0.018 28.573 28.738 -0.245 0.000 0.896 222 Q HN 0.191 nan 8.270 nan 0.000 0.428 223 V N 1.214 120.810 119.914 -0.530 0.000 2.515 223 V HA -0.222 3.883 4.120 -0.025 0.000 0.250 223 V C 2.181 178.038 176.094 -0.395 0.000 1.058 223 V CA 1.250 63.132 62.300 -0.697 0.000 1.064 223 V CB -0.512 31.071 31.823 -0.400 0.000 0.675 223 V HN 0.334 nan 8.190 nan 0.000 0.461 224 L N -0.299 120.793 121.223 -0.218 0.000 2.079 224 L HA -0.213 4.112 4.340 -0.025 0.000 0.210 224 L C 2.578 179.396 176.870 -0.087 0.000 1.081 224 L CA 1.692 56.470 54.840 -0.104 0.000 0.752 224 L CB -0.559 41.459 42.059 -0.069 0.000 0.896 224 L HN 0.308 nan 8.230 nan 0.000 0.433 225 K N -0.923 119.406 120.400 -0.118 0.000 2.211 225 K HA -0.114 4.191 4.320 -0.025 0.000 0.203 225 K C 2.023 178.604 176.600 -0.032 0.000 1.050 225 K CA 0.922 57.168 56.287 -0.069 0.000 0.945 225 K CB -0.090 32.366 32.500 -0.073 0.000 0.732 225 K HN 0.105 nan 8.250 nan 0.000 0.451 226 F N 1.622 121.309 119.950 -0.438 0.000 2.146 226 F HA -0.078 4.441 4.527 -0.012 0.000 0.298 226 F C 1.909 177.487 175.800 -0.370 0.000 1.096 226 F CA 1.080 58.636 58.000 -0.740 0.000 1.275 226 F CB -0.475 37.672 39.000 -1.421 0.000 1.008 226 F HN -0.081 nan 8.300 nan 0.000 0.480 227 R N -0.267 120.264 120.500 0.052 0.000 2.339 227 R HA -0.090 4.235 4.340 -0.025 0.000 0.199 227 R C 1.466 177.845 176.300 0.131 0.000 1.018 227 R CA 0.433 56.673 56.100 0.233 0.000 1.036 227 R CB -0.188 30.227 30.300 0.192 0.000 0.899 227 R HN 0.040 nan 8.270 nan 0.000 0.473 228 K N 0.111 120.544 120.400 0.054 0.000 2.367 228 K HA 0.167 4.472 4.320 -0.025 0.000 0.194 228 K C 0.182 176.787 176.600 0.009 0.000 1.027 228 K CA 0.082 56.382 56.287 0.021 0.000 1.075 228 K CB 0.381 32.873 32.500 -0.013 0.000 0.845 228 K HN 0.011 nan 8.250 nan 0.000 0.529 229 L N 0.703 121.941 121.223 0.025 0.000 2.476 229 L HA 0.117 4.442 4.340 -0.025 0.000 0.255 229 L C 0.014 176.871 176.870 -0.021 0.000 1.218 229 L CA -0.012 54.832 54.840 0.007 0.000 0.819 229 L CB 0.487 42.585 42.059 0.065 0.000 1.119 229 L HN 0.156 nan 8.230 nan 0.000 0.485 230 N N -0.552 118.129 118.700 -0.031 0.000 2.314 230 N HA 0.270 4.995 4.740 -0.025 0.000 0.304 230 N C -0.085 175.425 175.510 -0.001 0.000 1.073 230 N CA -0.696 52.339 53.050 -0.026 0.000 0.822 230 N CB 1.729 40.229 38.487 0.021 0.000 1.280 230 N HN 0.359 nan 8.380 nan 0.000 0.489 231 F N 0.605 120.593 119.950 0.064 0.000 2.293 231 F HA -0.025 4.464 4.527 -0.063 0.000 0.297 231 F C 1.643 177.450 175.800 0.012 0.000 1.089 231 F CA 0.317 58.345 58.000 0.047 0.000 1.377 231 F CB -0.207 38.827 39.000 0.056 0.000 1.051 231 F HN 0.502 nan 8.300 nan 0.000 0.511 232 N N 0.671 119.495 118.700 0.207 0.000 2.381 232 N HA 0.191 4.916 4.740 -0.025 0.000 0.254 232 N C 0.406 175.947 175.510 0.051 0.000 1.264 232 N CA 0.283 53.393 53.050 0.099 0.000 0.942 232 N CB 0.729 39.264 38.487 0.079 0.000 1.190 232 N HN 0.096 nan 8.380 nan 0.000 0.495 233 G N -0.838 107.974 108.800 0.020 0.000 2.502 233 G HA2 0.175 4.120 3.960 -0.025 0.000 0.305 233 G HA3 0.175 4.120 3.960 -0.025 0.000 0.305 233 G C -0.494 174.407 174.900 0.002 0.000 1.190 233 G CA -0.611 44.490 45.100 0.002 0.000 0.933 233 G HN 0.767 nan 8.290 nan 0.000 0.503 234 E N -0.732 119.465 120.200 -0.005 0.000 2.442 234 E HA 0.340 4.675 4.350 -0.025 0.000 0.262 234 E C 1.364 177.961 176.600 -0.004 0.000 1.004 234 E CA 0.946 57.343 56.400 -0.005 0.000 0.928 234 E CB 0.098 29.792 29.700 -0.010 0.000 0.937 234 E HN 1.095 nan 8.360 nan 0.000 0.446 235 G N 3.310 112.109 108.800 -0.002 0.000 2.199 235 G HA2 -0.281 3.664 3.960 -0.025 0.000 0.254 235 G HA3 -0.281 3.664 3.960 -0.025 0.000 0.254 235 G C -0.068 174.833 174.900 0.001 0.000 0.982 235 G CA 0.452 45.551 45.100 -0.002 0.000 0.632 235 G HN 0.596 nan 8.290 nan 0.000 0.529 236 E N 0.689 120.891 120.200 0.004 0.000 2.232 236 E HA 0.498 4.833 4.350 -0.025 0.000 0.265 236 E C -2.574 174.035 176.600 0.016 0.000 1.001 236 E CA -2.217 54.188 56.400 0.007 0.000 0.870 236 E CB 0.965 30.669 29.700 0.007 0.000 1.175 236 E HN 0.069 nan 8.360 nan 0.000 0.407 237 P HA -0.071 nan 4.420 nan 0.000 0.264 237 P C -0.766 176.558 177.300 0.040 0.000 1.193 237 P CA 0.353 63.468 63.100 0.025 0.000 0.763 237 P CB 0.336 32.048 31.700 0.021 0.000 0.810 238 E N 3.165 123.390 120.200 0.041 0.000 2.366 238 E HA 0.006 4.341 4.350 -0.025 0.000 0.266 238 E C -0.621 176.026 176.600 0.079 0.000 1.015 238 E CA 0.022 56.455 56.400 0.054 0.000 0.906 238 E CB 0.268 29.993 29.700 0.041 0.000 0.979 238 E HN 0.380 nan 8.360 nan 0.000 0.443 239 E N 4.948 125.217 120.200 0.115 0.000 2.220 239 E HA 0.225 4.560 4.350 -0.025 0.000 0.256 239 E C -0.632 176.068 176.600 0.167 0.000 0.881 239 E CA -0.523 55.987 56.400 0.183 0.000 0.766 239 E CB 1.363 31.227 29.700 0.272 0.000 1.187 239 E HN 0.512 nan 8.360 nan 0.000 0.419 240 L N 3.009 124.300 121.223 0.113 0.000 2.490 240 L HA 0.145 4.470 4.340 -0.025 0.000 0.274 240 L C 0.617 177.385 176.870 -0.169 0.000 1.201 240 L CA 0.279 55.132 54.840 0.023 0.000 0.869 240 L CB 0.277 42.376 42.059 0.067 0.000 1.123 240 L HN 0.532 nan 8.230 nan 0.000 0.484 241 M N 6.055 125.414 119.600 -0.401 0.000 2.557 241 M HA 0.334 4.799 4.480 -0.025 0.000 0.328 241 M C -0.801 175.299 176.300 -0.334 0.000 1.423 241 M CA -0.336 54.355 55.300 -1.015 0.000 1.418 241 M CB -0.080 32.132 32.600 -0.647 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 0.928 120.686 119.914 -0.259 0.000 3.114 242 V HA 0.564 4.669 4.120 -0.025 0.000 0.308 242 V C -0.416 175.671 176.094 -0.013 0.000 1.168 242 V CA -0.954 61.325 62.300 -0.034 0.000 1.015 242 V CB 1.949 33.877 31.823 0.175 0.000 1.050 242 V HN 0.744 nan 8.190 nan 0.000 0.433 243 D N 2.284 122.696 120.400 0.021 0.000 2.689 243 D HA -0.152 4.473 4.640 -0.025 0.000 0.237 243 D C 0.235 176.334 176.300 -0.335 0.000 1.148 243 D CA 1.361 55.398 54.000 0.062 0.000 0.656 243 D CB -0.865 39.964 40.800 0.049 0.000 1.050 243 D HN 1.065 nan 8.370 nan 0.000 0.426 244 N N 0.368 118.807 118.700 -0.435 0.000 2.802 244 N HA 0.060 4.785 4.740 -0.025 0.000 0.288 244 N C -0.076 175.098 175.510 -0.561 0.000 1.268 244 N CA -0.564 51.828 53.050 -1.097 0.000 1.035 244 N CB -0.420 37.642 38.487 -0.709 0.000 1.353 244 N HN 0.438 nan 8.380 nan 0.000 0.522 245 W N -0.479 120.646 121.300 -0.291 0.000 2.761 245 W HA 0.546 5.191 4.660 -0.026 0.000 0.340 245 W C -0.514 176.101 176.519 0.161 0.000 1.072 245 W CA -1.087 56.280 57.345 0.037 0.000 1.215 245 W CB 0.776 30.264 29.460 0.047 0.000 1.420 245 W HN -0.131 nan 8.180 nan 0.000 0.519 246 R N 4.040 124.772 120.500 0.387 0.000 2.368 246 R HA 0.402 4.727 4.340 -0.025 0.000 0.302 246 R C -2.114 174.337 176.300 0.252 0.000 1.002 246 R CA -1.518 54.689 56.100 0.178 0.000 0.929 246 R CB 1.513 31.917 30.300 0.174 0.000 1.073 246 R HN 0.189 nan 8.270 nan 0.000 0.464 247 P HA 0.064 nan 4.420 nan 0.000 0.274 247 P C -0.921 176.419 177.300 0.067 0.000 1.246 247 P CA -0.296 62.935 63.100 0.220 0.000 0.795 247 P CB 0.706 32.471 31.700 0.109 0.000 1.006 248 A N 2.277 125.121 122.820 0.039 0.000 2.531 248 A HA 0.101 4.406 4.320 -0.025 0.000 0.236 248 A C 0.507 178.063 177.584 -0.048 0.000 1.062 248 A CA 0.246 52.257 52.037 -0.043 0.000 0.760 248 A CB -0.407 18.561 19.000 -0.053 0.000 0.995 248 A HN 0.460 nan 8.150 nan 0.000 0.501 249 Q N 0.828 120.588 119.800 -0.066 0.000 2.241 249 Q HA 0.479 4.804 4.340 -0.025 0.000 0.262 249 Q C -2.530 173.440 176.000 -0.052 0.000 1.014 249 Q CA -2.083 53.692 55.803 -0.047 0.000 0.885 249 Q CB 0.281 29.005 28.738 -0.024 0.000 1.311 249 Q HN 0.481 nan 8.270 nan 0.000 0.461 250 P HA -0.022 nan 4.420 nan 0.000 0.264 250 P C 0.481 177.761 177.300 -0.034 0.000 1.193 250 P CA -0.078 63.000 63.100 -0.036 0.000 0.763 250 P CB 0.485 32.170 31.700 -0.025 0.000 0.810 251 L N 3.943 125.137 121.223 -0.049 0.000 2.156 251 L HA -0.074 4.251 4.340 -0.025 0.000 0.208 251 L C 1.049 177.914 176.870 -0.008 0.000 1.095 251 L CA 1.527 56.337 54.840 -0.051 0.000 0.770 251 L CB -0.731 41.280 42.059 -0.080 0.000 0.914 251 L HN 0.417 nan 8.230 nan 0.000 0.439 252 K N -1.073 119.323 120.400 -0.007 0.000 1.882 252 K HA -0.371 3.934 4.320 -0.025 0.000 0.199 252 K C 0.440 177.048 176.600 0.014 0.000 1.562 252 K CA 1.598 57.889 56.287 0.006 0.000 0.515 252 K CB -1.388 31.123 32.500 0.018 0.000 0.682 252 K HN 0.310 nan 8.250 nan 0.000 0.843 253 N N 2.257 120.973 118.700 0.026 0.000 3.091 253 N HA 0.059 4.784 4.740 -0.025 0.000 0.301 253 N C -0.961 174.577 175.510 0.047 0.000 1.325 253 N CA 0.221 53.290 53.050 0.031 0.000 1.143 253 N CB 0.068 38.573 38.487 0.030 0.000 1.450 253 N HN 0.192 nan 8.380 nan 0.000 0.542 254 R N 0.039 120.568 120.500 0.048 0.000 2.807 254 R HA 0.362 4.686 4.340 -0.025 0.000 0.276 254 R C -1.130 175.203 176.300 0.057 0.000 0.979 254 R CA -0.923 55.222 56.100 0.075 0.000 0.928 254 R CB 1.539 31.912 30.300 0.121 0.000 1.191 254 R HN 0.155 nan 8.270 nan 0.000 0.471 255 Q N 2.133 121.981 119.800 0.080 0.000 2.333 255 Q HA 0.429 4.754 4.340 -0.025 0.000 0.267 255 Q C -1.303 174.760 176.000 0.106 0.000 1.012 255 Q CA -0.386 55.457 55.803 0.066 0.000 0.824 255 Q CB 1.445 30.219 28.738 0.060 0.000 1.290 255 Q HN 0.549 nan 8.270 nan 0.000 0.449 256 I N 3.748 124.364 120.570 0.076 0.000 2.342 256 I HA 0.350 4.505 4.170 -0.025 0.000 0.291 256 I C 0.090 176.297 176.117 0.151 0.000 1.010 256 I CA -0.564 60.813 61.300 0.129 0.000 1.308 256 I CB 1.177 39.183 38.000 0.011 0.000 1.400 256 I HN 0.436 nan 8.210 nan 0.000 0.488 257 K N 4.804 125.329 120.400 0.207 0.000 2.156 257 K HA 0.807 5.112 4.320 -0.025 0.000 0.250 257 K C -0.761 175.953 176.600 0.190 0.000 0.955 257 K CA -0.734 55.642 56.287 0.149 0.000 0.855 257 K CB 2.285 34.844 32.500 0.099 0.000 1.101 257 K HN 0.668 nan 8.250 nan 0.000 0.434 258 A N 0.568 123.412 122.820 0.039 0.000 2.350 258 A HA 0.315 4.620 4.320 -0.025 0.000 0.324 258 A C 0.514 177.934 177.584 -0.273 0.000 1.118 258 A CA -0.638 51.290 52.037 -0.183 0.000 0.783 258 A CB 1.137 19.862 19.000 -0.458 0.000 1.236 258 A HN 0.754 nan 8.150 nan 0.000 0.457 259 S N 0.437 115.883 115.700 -0.423 0.000 2.575 259 S HA 0.349 4.804 4.470 -0.025 0.000 0.215 259 S C 0.111 174.754 174.600 0.071 0.000 0.966 259 S CA 0.188 58.178 58.200 -0.349 0.000 0.911 259 S CB -0.763 61.870 63.200 -0.944 0.000 0.780 259 S HN 1.147 nan 8.310 nan 0.000 0.514 260 F N 0.585 120.517 119.950 -0.031 0.000 2.620 260 F HA 0.886 5.398 4.527 -0.025 0.000 0.320 260 F C -0.710 174.968 175.800 -0.204 0.000 1.069 260 F CA -1.463 56.485 58.000 -0.086 0.000 0.953 260 F CB 1.208 40.084 39.000 -0.207 0.000 1.322 260 F HN 0.069 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.177 120.400 -0.372 0.000 2.780 261 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 261 K CA 0.000 55.992 56.287 -0.492 0.000 0.838 261 K CB 0.000 31.913 32.500 -0.978 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543