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 1tvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFCI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 L N 3.134 124.444 121.223 0.146 0.000 2.081 2 L HA -0.148 4.193 4.340 0.001 0.000 0.212 2 L C 1.917 178.986 176.870 0.331 0.000 1.080 2 L CA 2.694 57.661 54.840 0.212 0.000 0.754 2 L CB -0.189 41.984 42.059 0.189 0.000 0.893 2 L HN 0.848 nan 8.230 nan 0.000 0.433 3 E N -1.674 118.698 120.200 0.286 0.000 2.445 3 E HA -0.160 4.190 4.350 0.001 0.000 0.189 3 E C 1.681 178.480 176.600 0.330 0.000 1.069 3 E CA 0.031 56.662 56.400 0.385 0.000 0.871 3 E CB -0.050 29.805 29.700 0.260 0.000 0.991 3 E HN 0.473 nan 8.360 nan 0.000 0.481 4 Q N 1.790 121.717 119.800 0.211 0.000 2.077 4 Q HA -0.100 4.240 4.340 0.001 0.000 0.206 4 Q C -0.784 175.285 176.000 0.114 0.000 0.989 4 Q CA 2.059 57.941 55.803 0.131 0.000 0.853 4 Q CB -1.128 27.654 28.738 0.073 0.000 0.907 4 Q HN 0.311 nan 8.270 nan 0.000 0.418 5 P HA -0.199 nan 4.420 nan 0.000 0.216 5 P C 0.793 178.170 177.300 0.128 0.000 1.154 5 P CA 1.458 64.565 63.100 0.012 0.000 0.865 5 P CB -0.340 31.197 31.700 -0.272 0.000 0.789 6 Y N -0.035 120.389 120.300 0.206 0.000 2.181 6 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 6 Y C 1.906 177.860 175.900 0.091 0.000 1.146 6 Y CA 1.340 59.560 58.100 0.201 0.000 1.164 6 Y CB -0.921 37.707 38.460 0.280 0.000 0.982 6 Y HN -0.222 nan 8.280 nan 0.000 0.515 7 L N 0.447 121.667 121.223 -0.005 0.000 2.046 7 L HA -0.210 4.130 4.340 0.001 0.000 0.208 7 L C 2.065 178.841 176.870 -0.158 0.000 1.077 7 L CA 1.804 56.581 54.840 -0.106 0.000 0.747 7 L CB -1.571 40.500 42.059 0.020 0.000 0.896 7 L HN 0.273 nan 8.230 nan 0.000 0.432 8 D N -0.369 119.978 120.400 -0.087 0.000 2.123 8 D HA -0.206 4.434 4.640 0.001 0.000 0.196 8 D C 2.378 178.586 176.300 -0.154 0.000 0.992 8 D CA 0.767 54.719 54.000 -0.080 0.000 0.833 8 D CB -0.121 40.668 40.800 -0.019 0.000 0.954 8 D HN 0.206 nan 8.370 nan 0.000 0.455 9 L N 0.563 121.648 121.223 -0.231 0.000 2.046 9 L HA -0.177 4.164 4.340 0.001 0.000 0.208 9 L C 2.191 178.808 176.870 -0.422 0.000 1.077 9 L CA 1.515 56.089 54.840 -0.443 0.000 0.747 9 L CB -0.286 41.465 42.059 -0.513 0.000 0.896 9 L HN -0.042 nan 8.230 nan 0.000 0.432 10 A N 0.287 122.845 122.820 -0.438 0.000 1.858 10 A HA -0.283 4.037 4.320 0.001 0.000 0.216 10 A C 2.253 179.701 177.584 -0.227 0.000 1.190 10 A CA 2.005 53.828 52.037 -0.357 0.000 0.617 10 A CB -0.527 18.233 19.000 -0.401 0.000 0.827 10 A HN 0.399 nan 8.150 nan 0.000 0.443 11 K N 0.368 120.656 120.400 -0.187 0.000 2.009 11 K HA -0.187 4.134 4.320 0.001 0.000 0.210 11 K C 2.065 178.590 176.600 -0.125 0.000 1.049 11 K CA 2.221 58.430 56.287 -0.129 0.000 0.929 11 K CB -0.326 32.117 32.500 -0.095 0.000 0.714 11 K HN 0.435 nan 8.250 nan 0.000 0.440 12 K N -0.141 120.176 120.400 -0.139 0.000 2.020 12 K HA -0.164 4.156 4.320 0.001 0.000 0.212 12 K C 1.839 178.361 176.600 -0.130 0.000 1.050 12 K CA 1.998 58.212 56.287 -0.121 0.000 0.929 12 K CB -0.317 32.105 32.500 -0.131 0.000 0.714 12 K HN 0.054 nan 8.250 nan 0.000 0.443 13 V N 1.633 121.442 119.914 -0.174 0.000 2.332 13 V HA -0.269 3.851 4.120 0.001 0.000 0.248 13 V C 2.366 178.411 176.094 -0.082 0.000 1.055 13 V CA 1.797 64.018 62.300 -0.131 0.000 1.038 13 V CB -0.389 31.340 31.823 -0.156 0.000 0.651 13 V HN 0.368 nan 8.190 nan 0.000 0.450 14 L N -0.300 120.852 121.223 -0.118 0.000 2.127 14 L HA -0.216 4.125 4.340 0.001 0.000 0.211 14 L C 2.151 178.979 176.870 -0.070 0.000 1.089 14 L CA 1.662 56.426 54.840 -0.127 0.000 0.757 14 L CB -0.437 41.537 42.059 -0.141 0.000 0.899 14 L HN 0.399 nan 8.230 nan 0.000 0.434 15 D N -1.029 119.331 120.400 -0.068 0.000 2.216 15 D HA -0.089 4.551 4.640 0.001 0.000 0.208 15 D C 1.821 178.084 176.300 -0.062 0.000 0.960 15 D CA 0.824 54.793 54.000 -0.051 0.000 0.861 15 D CB 0.222 40.992 40.800 -0.050 0.000 0.985 15 D HN 0.148 nan 8.370 nan 0.000 0.493 16 E N -0.306 119.837 120.200 -0.096 0.000 2.490 16 E HA 0.253 4.603 4.350 0.001 0.000 0.209 16 E C 0.701 177.088 176.600 -0.355 0.000 0.971 16 E CA -0.112 56.181 56.400 -0.178 0.000 0.988 16 E CB 0.781 30.416 29.700 -0.108 0.000 1.029 16 E HN 0.055 nan 8.360 nan 0.000 0.496 17 G N 0.765 109.462 108.800 -0.173 0.000 2.313 17 G HA2 0.056 4.017 3.960 0.001 0.000 0.250 17 G HA3 0.056 4.017 3.960 0.001 0.000 0.250 17 G C -0.726 174.067 174.900 -0.178 0.000 1.281 17 G CA -0.038 44.994 45.100 -0.113 0.000 0.917 17 G HN 0.173 nan 8.290 nan 0.000 0.501 18 H N 0.978 120.057 119.070 0.015 0.000 2.481 18 H HA 0.350 4.907 4.556 0.001 0.000 0.339 18 H C -0.036 175.198 175.328 -0.157 0.000 1.131 18 H CA -0.590 55.438 56.048 -0.032 0.000 1.301 18 H CB 1.314 31.070 29.762 -0.010 0.000 1.476 18 H HN 0.503 nan 8.280 nan 0.000 0.529 19 F N 2.012 121.802 119.950 -0.265 0.000 2.553 19 F HA 0.211 4.738 4.527 0.001 0.000 0.356 19 F C 0.125 175.798 175.800 -0.211 0.000 1.142 19 F CA 0.371 58.106 58.000 -0.441 0.000 1.322 19 F CB 0.283 39.052 39.000 -0.385 0.000 1.126 19 F HN 0.478 nan 8.300 nan 0.000 0.599 20 K N 7.550 127.457 120.400 -0.821 0.000 2.582 20 K HA 0.322 4.643 4.320 0.001 0.000 0.259 20 K C -3.066 173.164 176.600 -0.617 0.000 0.973 20 K CA -1.556 54.471 56.287 -0.433 0.000 0.880 20 K CB 1.835 34.184 32.500 -0.252 0.000 1.310 20 K HN 0.269 nan 8.250 nan 0.000 0.443 21 P HA 0.290 nan 4.420 nan 0.000 0.282 21 P C -1.293 175.914 177.300 -0.156 0.000 1.287 21 P CA 0.005 62.991 63.100 -0.190 0.000 0.792 21 P CB 1.034 32.770 31.700 0.059 0.000 1.163 22 D N -2.234 118.112 120.400 -0.090 0.000 2.768 22 D HA 0.078 4.719 4.640 0.001 0.000 0.327 22 D C 1.180 177.413 176.300 -0.112 0.000 1.302 22 D CA -0.655 53.286 54.000 -0.098 0.000 0.897 22 D CB 0.671 41.381 40.800 -0.149 0.000 1.420 22 D HN 0.337 nan 8.370 nan 0.000 0.494 23 R N -0.333 120.087 120.500 -0.133 0.000 2.133 23 R HA -0.208 4.132 4.340 0.001 0.000 0.245 23 R C 1.721 177.730 176.300 -0.484 0.000 1.137 23 R CA 2.733 58.688 56.100 -0.242 0.000 0.947 23 R CB -1.951 28.280 30.300 -0.115 0.000 0.865 23 R HN 0.565 nan 8.270 nan 0.000 0.437 24 T N -2.970 111.429 114.554 -0.259 0.000 3.155 24 T HA -0.049 4.301 4.350 0.001 0.000 0.264 24 T C 0.097 174.687 174.700 -0.183 0.000 1.160 24 T CA 1.095 63.054 62.100 -0.235 0.000 1.075 24 T CB -0.681 68.132 68.868 -0.091 0.000 0.921 24 T HN 0.755 nan 8.240 nan 0.000 0.533 25 H N -0.626 118.441 119.070 -0.005 0.000 3.631 25 H HA -0.139 4.418 4.556 0.001 0.000 0.202 25 H C -0.227 175.127 175.328 0.043 0.000 1.029 25 H CA 0.912 56.964 56.048 0.007 0.000 1.208 25 H CB -2.387 27.363 29.762 -0.019 0.000 1.124 25 H HN 0.430 nan 8.280 nan 0.000 0.329 26 T N 0.855 115.488 114.554 0.131 0.000 2.856 26 T HA 0.445 4.796 4.350 0.001 0.000 0.292 26 T C 1.231 176.003 174.700 0.119 0.000 0.980 26 T CA -0.001 62.187 62.100 0.146 0.000 1.091 26 T CB 1.560 70.508 68.868 0.133 0.000 0.936 26 T HN 0.468 nan 8.240 nan 0.000 0.503 27 G N 1.726 110.587 108.800 0.102 0.000 2.572 27 G HA2 0.539 4.499 3.960 0.001 0.000 0.261 27 G HA3 0.539 4.499 3.960 0.001 0.000 0.261 27 G C 0.056 174.803 174.900 -0.254 0.000 1.197 27 G CA -0.417 44.571 45.100 -0.186 0.000 0.870 27 G HN 0.886 nan 8.290 nan 0.000 0.548 28 T N -2.768 111.422 114.554 -0.607 0.000 2.812 28 T HA 0.588 4.938 4.350 0.001 0.000 0.294 28 T C -1.602 172.867 174.700 -0.386 0.000 1.159 28 T CA -0.832 61.046 62.100 -0.369 0.000 1.008 28 T CB 1.691 70.236 68.868 -0.540 0.000 1.289 28 T HN 0.351 nan 8.240 nan 0.000 0.514 29 Y N 0.397 120.542 120.300 -0.258 0.000 2.326 29 Y HA 0.702 5.252 4.550 0.001 0.000 0.331 29 Y C 0.292 176.130 175.900 -0.103 0.000 0.962 29 Y CA -0.687 57.325 58.100 -0.148 0.000 1.167 29 Y CB 2.150 40.558 38.460 -0.087 0.000 1.148 29 Y HN 0.819 nan 8.280 nan 0.000 0.463 30 S N 4.386 120.089 115.700 0.005 0.000 2.600 30 S HA 0.847 5.317 4.470 0.001 0.000 0.300 30 S C -0.695 173.964 174.600 0.099 0.000 1.087 30 S CA -0.783 57.448 58.200 0.052 0.000 0.965 30 S CB 1.616 64.829 63.200 0.023 0.000 1.089 30 S HN 0.572 nan 8.310 nan 0.000 0.496 31 I N -1.295 119.338 120.570 0.105 0.000 3.074 31 I HA 0.779 4.950 4.170 0.001 0.000 0.310 31 I C -1.751 174.510 176.117 0.240 0.000 1.153 31 I CA -1.064 60.326 61.300 0.149 0.000 0.993 31 I CB 1.885 39.913 38.000 0.046 0.000 1.237 31 I HN 0.535 nan 8.210 nan 0.000 0.443 32 F N 2.781 122.775 119.950 0.074 0.000 2.499 32 F HA 0.771 5.299 4.527 0.001 0.000 0.333 32 F C 0.242 176.094 175.800 0.088 0.000 1.138 32 F CA -0.298 57.746 58.000 0.074 0.000 0.945 32 F CB 1.453 40.491 39.000 0.062 0.000 1.181 32 F HN 0.973 nan 8.300 nan 0.000 0.435 33 G N 4.059 112.631 108.800 -0.380 0.000 3.405 33 G HA2 0.050 4.011 3.960 0.001 0.000 0.676 33 G HA3 0.050 4.011 3.960 0.001 0.000 0.676 33 G C -1.594 173.290 174.900 -0.026 0.000 1.039 33 G CA -0.244 44.666 45.100 -0.317 0.000 0.855 33 G HN 1.220 nan 8.290 nan 0.000 0.443 34 H N 0.580 119.616 119.070 -0.058 0.000 2.990 34 H HA 0.831 5.388 4.556 0.001 0.000 0.343 34 H C -0.595 174.761 175.328 0.046 0.000 1.270 34 H CA -0.288 55.766 56.048 0.011 0.000 1.118 34 H CB 2.160 31.935 29.762 0.021 0.000 1.861 34 H HN 0.735 nan 8.280 nan 0.000 0.544 35 Q N 3.075 122.683 119.800 -0.320 0.000 2.380 35 Q HA 0.358 4.698 4.340 0.001 0.000 0.245 35 Q C -1.689 174.193 176.000 -0.197 0.000 0.893 35 Q CA -0.581 55.118 55.803 -0.174 0.000 0.922 35 Q CB 1.268 29.886 28.738 -0.202 0.000 1.432 35 Q HN 0.636 nan 8.270 nan 0.000 0.434 36 M N 2.182 121.740 119.600 -0.070 0.000 2.654 36 M HA 0.627 5.108 4.480 0.001 0.000 0.310 36 M C -0.479 175.633 176.300 -0.314 0.000 1.211 36 M CA -0.794 54.399 55.300 -0.178 0.000 0.947 36 M CB 2.124 34.670 32.600 -0.091 0.000 1.647 36 M HN 0.481 nan 8.290 nan 0.000 0.481 37 R N 1.196 121.420 120.500 -0.460 0.000 2.515 37 R HA 0.553 4.893 4.340 0.001 0.000 0.291 37 R C -2.259 173.790 176.300 -0.418 0.000 1.046 37 R CA -0.315 55.587 56.100 -0.330 0.000 0.914 37 R CB 1.369 31.544 30.300 -0.209 0.000 1.191 37 R HN 0.597 nan 8.270 nan 0.000 0.435 38 F N 2.641 122.600 119.950 0.016 0.000 2.445 38 F HA 0.207 4.734 4.527 0.001 0.000 0.348 38 F C 0.112 175.956 175.800 0.074 0.000 1.125 38 F CA -0.909 57.136 58.000 0.074 0.000 0.983 38 F CB 1.567 40.653 39.000 0.144 0.000 1.198 38 F HN 0.373 nan 8.300 nan 0.000 0.436 39 D N 4.342 124.863 120.400 0.202 0.000 2.342 39 D HA 0.067 4.707 4.640 0.001 0.000 0.260 39 D C 0.965 177.367 176.300 0.170 0.000 1.278 39 D CA 0.345 54.433 54.000 0.147 0.000 0.910 39 D CB 0.832 41.692 40.800 0.100 0.000 1.079 39 D HN 0.596 nan 8.370 nan 0.000 0.496 40 L N 2.910 124.228 121.223 0.158 0.000 2.622 40 L HA -0.103 4.237 4.340 0.001 0.000 0.233 40 L C 2.062 179.021 176.870 0.149 0.000 1.156 40 L CA 0.540 55.469 54.840 0.149 0.000 0.866 40 L CB -0.324 41.780 42.059 0.075 0.000 0.980 40 L HN 0.368 nan 8.230 nan 0.000 0.448 41 S N -1.846 113.925 115.700 0.119 0.000 2.548 41 S HA 0.034 4.504 4.470 0.001 0.000 0.215 41 S C 1.685 176.352 174.600 0.111 0.000 0.976 41 S CA -0.151 58.116 58.200 0.112 0.000 0.908 41 S CB 0.122 63.373 63.200 0.086 0.000 0.781 41 S HN 0.209 nan 8.310 nan 0.000 0.519 42 K N 1.331 121.801 120.400 0.116 0.000 2.356 42 K HA 0.409 4.730 4.320 0.001 0.000 0.195 42 K C 1.104 177.771 176.600 0.111 0.000 1.037 42 K CA 0.717 57.067 56.287 0.105 0.000 1.014 42 K CB 0.276 32.839 32.500 0.105 0.000 0.815 42 K HN 0.561 nan 8.250 nan 0.000 0.507 43 G N 0.572 109.452 108.800 0.135 0.000 2.368 43 G HA2 0.068 4.029 3.960 0.001 0.000 0.302 43 G HA3 0.068 4.029 3.960 0.001 0.000 0.302 43 G C -1.947 173.049 174.900 0.159 0.000 1.329 43 G CA -1.074 44.108 45.100 0.136 0.000 0.935 43 G HN -0.018 nan 8.290 nan 0.000 0.590 44 F N 2.008 121.943 119.950 -0.026 0.000 2.411 44 F HA 0.613 5.140 4.527 0.001 0.000 0.355 44 F C -1.695 174.037 175.800 -0.114 0.000 1.117 44 F CA -2.517 55.428 58.000 -0.091 0.000 1.139 44 F CB 2.037 40.889 39.000 -0.247 0.000 1.120 44 F HN 0.114 nan 8.300 nan 0.000 0.493 45 P HA 0.044 nan 4.420 nan 0.000 0.235 45 P C -0.911 176.082 177.300 -0.511 0.000 1.720 45 P CA 0.156 62.928 63.100 -0.547 0.000 1.003 45 P CB -0.171 31.045 31.700 -0.807 0.000 1.968 46 L N 1.751 122.821 121.223 -0.255 0.000 2.272 46 L HA 0.257 4.598 4.340 0.001 0.000 0.289 46 L C -0.119 176.758 176.870 0.011 0.000 1.032 46 L CA -0.805 53.942 54.840 -0.154 0.000 0.810 46 L CB 0.559 42.472 42.059 -0.244 0.000 1.205 46 L HN 0.043 nan 8.230 nan 0.000 0.422 47 L N 4.617 125.835 121.223 -0.009 0.000 2.640 47 L HA -0.014 4.327 4.340 0.001 0.000 0.280 47 L C 1.292 178.286 176.870 0.206 0.000 1.229 47 L CA 0.758 55.635 54.840 0.060 0.000 0.919 47 L CB 0.357 42.392 42.059 -0.039 0.000 1.168 47 L HN 0.877 nan 8.230 nan 0.000 0.496 48 T N -3.678 110.984 114.554 0.179 0.000 3.014 48 T HA -0.061 4.290 4.350 0.001 0.000 0.250 48 T C 1.441 176.281 174.700 0.234 0.000 1.060 48 T CA 0.447 62.651 62.100 0.174 0.000 1.040 48 T CB -0.076 68.890 68.868 0.164 0.000 0.971 48 T HN 0.707 nan 8.240 nan 0.000 0.497 49 T N 0.235 114.872 114.554 0.139 0.000 3.215 49 T HA 0.211 4.561 4.350 0.001 0.000 0.254 49 T C 0.300 175.016 174.700 0.027 0.000 1.149 49 T CA -0.194 61.886 62.100 -0.033 0.000 1.042 49 T CB -0.722 68.096 68.868 -0.083 0.000 0.966 49 T HN 0.815 nan 8.240 nan 0.000 0.534 50 K N -0.266 120.205 120.400 0.118 0.000 2.609 50 K HA 0.237 4.557 4.320 0.001 0.000 0.261 50 K C -1.467 175.190 176.600 0.096 0.000 0.945 50 K CA -0.925 55.429 56.287 0.112 0.000 0.898 50 K CB 0.952 33.509 32.500 0.095 0.000 1.349 50 K HN -0.039 nan 8.250 nan 0.000 0.420 51 K N 3.170 123.620 120.400 0.083 0.000 2.419 51 K HA 0.126 4.447 4.320 0.001 0.000 0.282 51 K C -0.811 175.849 176.600 0.099 0.000 1.056 51 K CA -0.266 56.076 56.287 0.092 0.000 1.035 51 K CB 0.550 33.083 32.500 0.054 0.000 0.921 51 K HN 0.431 nan 8.250 nan 0.000 0.472 52 V N 7.202 127.204 119.914 0.148 0.000 2.513 52 V HA 0.322 4.442 4.120 0.001 0.000 0.299 52 V C -2.030 174.039 176.094 -0.042 0.000 1.035 52 V CA -1.812 60.460 62.300 -0.046 0.000 0.889 52 V CB 1.448 33.169 31.823 -0.169 0.000 0.988 52 V HN 0.831 nan 8.190 nan 0.000 0.440 53 P HA 0.145 nan 4.420 nan 0.000 0.266 53 P C 0.461 177.698 177.300 -0.105 0.000 1.586 53 P CA -0.183 62.881 63.100 -0.060 0.000 1.088 53 P CB 0.374 32.072 31.700 -0.003 0.000 1.584 54 F N 3.851 123.669 119.950 -0.220 0.000 2.250 54 F HA -0.089 4.439 4.527 0.001 0.000 0.301 54 F C 2.120 177.826 175.800 -0.157 0.000 1.077 54 F CA 1.978 59.836 58.000 -0.235 0.000 1.348 54 F CB -0.562 38.262 39.000 -0.294 0.000 1.040 54 F HN 0.292 nan 8.300 nan 0.000 0.509 55 G N 0.533 109.288 108.800 -0.075 0.000 2.421 55 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 55 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 55 G C 1.779 176.593 174.900 -0.144 0.000 1.171 55 G CA 1.034 46.068 45.100 -0.111 0.000 0.775 55 G HN 0.405 nan 8.290 nan 0.000 0.543 56 L N 0.178 121.357 121.223 -0.073 0.000 2.046 56 L HA -0.049 4.291 4.340 0.001 0.000 0.208 56 L C 2.892 179.723 176.870 -0.065 0.000 1.077 56 L CA 0.733 55.570 54.840 -0.005 0.000 0.747 56 L CB -0.527 41.623 42.059 0.152 0.000 0.896 56 L HN 0.204 nan 8.230 nan 0.000 0.432 57 I N 0.103 120.566 120.570 -0.180 0.000 2.208 57 I HA -0.311 3.859 4.170 0.001 0.000 0.245 57 I C 2.589 178.477 176.117 -0.381 0.000 1.097 57 I CA 1.531 62.684 61.300 -0.246 0.000 1.363 57 I CB -0.261 37.536 38.000 -0.337 0.000 1.051 57 I HN 0.247 nan 8.210 nan 0.000 0.413 58 K N 0.560 120.631 120.400 -0.548 0.000 2.001 58 K HA -0.112 4.208 4.320 0.001 0.000 0.208 58 K C 2.288 178.717 176.600 -0.286 0.000 1.048 58 K CA 1.765 57.771 56.287 -0.469 0.000 0.932 58 K CB -0.248 31.967 32.500 -0.475 0.000 0.715 58 K HN 0.144 nan 8.250 nan 0.000 0.437 59 S N 1.207 116.769 115.700 -0.230 0.000 2.368 59 S HA -0.268 4.202 4.470 0.001 0.000 0.226 59 S C 1.985 176.504 174.600 -0.135 0.000 1.044 59 S CA 1.717 59.810 58.200 -0.179 0.000 1.062 59 S CB -0.344 62.772 63.200 -0.140 0.000 0.931 59 S HN 0.380 nan 8.310 nan 0.000 0.440 60 E N 0.448 120.538 120.200 -0.183 0.000 2.051 60 E HA -0.173 4.178 4.350 0.001 0.000 0.192 60 E C 2.135 178.321 176.600 -0.691 0.000 0.991 60 E CA 1.032 57.259 56.400 -0.288 0.000 0.799 60 E CB -0.165 29.443 29.700 -0.154 0.000 0.748 60 E HN 0.325 nan 8.360 nan 0.000 0.449 61 L N 0.633 121.515 121.223 -0.567 0.000 2.046 61 L HA -0.158 4.182 4.340 0.001 0.000 0.208 61 L C 2.109 178.803 176.870 -0.294 0.000 1.077 61 L CA 1.278 55.811 54.840 -0.512 0.000 0.747 61 L CB -0.391 41.494 42.059 -0.290 0.000 0.896 61 L HN 0.192 nan 8.230 nan 0.000 0.432 62 L N -1.662 119.405 121.223 -0.260 0.000 2.093 62 L HA -0.184 4.157 4.340 0.001 0.000 0.208 62 L C 2.157 178.661 176.870 -0.610 0.000 1.085 62 L CA 1.524 56.173 54.840 -0.318 0.000 0.755 62 L CB -1.586 40.336 42.059 -0.229 0.000 0.904 62 L HN 0.548 nan 8.230 nan 0.000 0.435 63 W N -0.080 120.796 121.300 -0.706 0.000 2.335 63 W HA -0.263 4.398 4.660 0.001 0.000 0.311 63 W C 2.371 178.711 176.519 -0.298 0.000 1.213 63 W CA 1.419 58.332 57.345 -0.719 0.000 1.274 63 W CB -0.435 28.784 29.460 -0.402 0.000 1.148 63 W HN 0.075 nan 8.180 nan 0.000 0.498 64 F N -0.016 119.732 119.950 -0.336 0.000 2.102 64 F HA -0.160 4.368 4.527 0.001 0.000 0.298 64 F C 2.182 177.879 175.800 -0.172 0.000 1.105 64 F CA 0.983 58.706 58.000 -0.462 0.000 1.239 64 F CB -1.786 36.889 39.000 -0.542 0.000 0.991 64 F HN -0.190 nan 8.300 nan 0.000 0.474 65 L N -0.599 120.760 121.223 0.227 0.000 2.353 65 L HA -0.188 4.152 4.340 0.001 0.000 0.220 65 L C 2.051 179.166 176.870 0.409 0.000 1.133 65 L CA 1.572 56.653 54.840 0.402 0.000 0.798 65 L CB -1.226 41.052 42.059 0.365 0.000 0.922 65 L HN 0.298 nan 8.230 nan 0.000 0.445 66 H N -1.805 117.267 119.070 0.003 0.000 2.539 66 H HA 0.206 4.763 4.556 0.001 0.000 0.269 66 H C 1.559 176.782 175.328 -0.175 0.000 0.980 66 H CA 0.227 56.215 56.048 -0.099 0.000 1.152 66 H CB 0.321 29.960 29.762 -0.205 0.000 1.407 66 H HN 0.370 nan 8.280 nan 0.000 0.564 67 G N 1.897 110.654 108.800 -0.072 0.000 2.168 67 G HA2 -0.292 3.669 3.960 0.001 0.000 0.257 67 G HA3 -0.292 3.669 3.960 0.001 0.000 0.257 67 G C -0.080 174.656 174.900 -0.272 0.000 0.997 67 G CA 0.548 45.550 45.100 -0.162 0.000 0.708 67 G HN 0.429 nan 8.290 nan 0.000 0.520 68 D N -0.093 120.080 120.400 -0.379 0.000 2.339 68 D HA 0.572 5.213 4.640 0.001 0.000 0.245 68 D C 1.610 177.436 176.300 -0.790 0.000 1.115 68 D CA 0.737 54.473 54.000 -0.440 0.000 0.917 68 D CB 0.946 41.542 40.800 -0.341 0.000 1.192 68 D HN 0.387 nan 8.370 nan 0.000 0.428 69 T N -0.747 113.540 114.554 -0.445 0.000 3.192 69 T HA 0.160 4.511 4.350 0.001 0.000 0.295 69 T C 0.309 175.074 174.700 0.108 0.000 0.947 69 T CA -0.672 61.183 62.100 -0.410 0.000 0.916 69 T CB -0.152 68.527 68.868 -0.314 0.000 1.169 69 T HN 0.245 nan 8.240 nan 0.000 0.540 70 N N 1.365 120.243 118.700 0.297 0.000 2.443 70 N HA 0.322 5.063 4.740 0.001 0.000 0.295 70 N C 0.983 176.784 175.510 0.486 0.000 1.076 70 N CA -0.637 52.615 53.050 0.338 0.000 0.919 70 N CB 1.232 39.836 38.487 0.195 0.000 1.176 70 N HN -0.082 nan 8.380 nan 0.000 0.487 71 I N 2.791 123.534 120.570 0.288 0.000 2.454 71 I HA -0.189 3.982 4.170 0.001 0.000 0.254 71 I C 2.391 178.532 176.117 0.040 0.000 1.156 71 I CA 0.778 62.144 61.300 0.109 0.000 1.433 71 I CB -0.843 37.253 38.000 0.161 0.000 1.082 71 I HN 0.673 nan 8.210 nan 0.000 0.432 72 R N 0.817 121.370 120.500 0.088 0.000 2.134 72 R HA -0.280 4.061 4.340 0.001 0.000 0.248 72 R C 2.476 178.817 176.300 0.068 0.000 1.143 72 R CA 2.104 58.227 56.100 0.040 0.000 0.957 72 R CB -0.628 29.703 30.300 0.052 0.000 0.867 72 R HN 0.262 nan 8.270 nan 0.000 0.441 73 F N 1.018 120.991 119.950 0.039 0.000 2.075 73 F HA -0.168 4.360 4.527 0.001 0.000 0.297 73 F C 1.918 177.711 175.800 -0.010 0.000 1.113 73 F CA 1.610 59.658 58.000 0.080 0.000 1.218 73 F CB -0.269 38.856 39.000 0.207 0.000 0.984 73 F HN 0.003 nan 8.300 nan 0.000 0.472 74 L N -0.166 121.040 121.223 -0.028 0.000 2.046 74 L HA -0.256 4.085 4.340 0.001 0.000 0.208 74 L C 2.551 179.284 176.870 -0.229 0.000 1.077 74 L CA 1.196 55.896 54.840 -0.233 0.000 0.747 74 L CB -0.844 40.906 42.059 -0.517 0.000 0.896 74 L HN 0.270 nan 8.230 nan 0.000 0.432 75 L N -0.569 120.514 121.223 -0.233 0.000 2.012 75 L HA -0.267 4.073 4.340 0.001 0.000 0.210 75 L C 2.679 179.392 176.870 -0.261 0.000 1.073 75 L CA 1.444 56.103 54.840 -0.300 0.000 0.748 75 L CB -0.503 41.414 42.059 -0.237 0.000 0.891 75 L HN 0.380 nan 8.230 nan 0.000 0.431 76 Q N -0.997 118.658 119.800 -0.242 0.000 2.368 76 Q HA -0.205 4.136 4.340 0.001 0.000 0.210 76 Q C 0.823 176.565 176.000 -0.429 0.000 0.982 76 Q CA 1.108 56.725 55.803 -0.310 0.000 0.884 76 Q CB -0.091 28.447 28.738 -0.333 0.000 0.933 76 Q HN 0.607 nan 8.270 nan 0.000 0.460 77 H N -0.570 118.292 119.070 -0.346 0.000 2.524 77 H HA 0.280 4.837 4.556 0.001 0.000 0.299 77 H C -0.297 174.915 175.328 -0.192 0.000 1.074 77 H CA -0.230 55.645 56.048 -0.287 0.000 1.115 77 H CB 0.283 29.831 29.762 -0.357 0.000 1.522 77 H HN 0.090 nan 8.280 nan 0.000 0.543 78 R N -0.343 120.082 120.500 -0.124 0.000 3.847 78 R HA -0.205 4.135 4.340 0.001 0.000 0.304 78 R C -0.321 175.959 176.300 -0.033 0.000 1.203 78 R CA 0.443 56.507 56.100 -0.060 0.000 0.835 78 R CB -1.714 28.590 30.300 0.007 0.000 1.253 78 R HN 0.279 nan 8.270 nan 0.000 0.516 79 N N 0.643 119.258 118.700 -0.140 0.000 2.426 79 N HA 0.101 4.841 4.740 0.001 0.000 0.275 79 N C 0.152 175.548 175.510 -0.189 0.000 1.019 79 N CA -0.050 52.956 53.050 -0.073 0.000 0.941 79 N CB 0.643 39.087 38.487 -0.072 0.000 1.123 79 N HN 0.235 nan 8.380 nan 0.000 0.486 80 H N 3.752 122.838 119.070 0.027 0.000 2.923 80 H HA 0.222 4.779 4.556 0.001 0.000 0.268 80 H C 1.458 176.825 175.328 0.064 0.000 1.148 80 H CA -0.122 55.951 56.048 0.041 0.000 1.146 80 H CB 1.126 30.889 29.762 0.002 0.000 1.607 80 H HN 0.529 nan 8.280 nan 0.000 0.566 81 I N -0.221 120.440 120.570 0.151 0.000 2.315 81 I HA -0.277 3.894 4.170 0.001 0.000 0.251 81 I C 0.980 177.069 176.117 -0.046 0.000 1.125 81 I CA 1.821 63.135 61.300 0.024 0.000 1.392 81 I CB -0.071 37.929 38.000 -0.001 0.000 1.065 81 I HN 0.279 nan 8.210 nan 0.000 0.424 82 W N 0.413 121.819 121.300 0.177 0.000 3.102 82 W HA 0.140 4.800 4.660 0.001 0.000 0.401 82 W C 1.393 178.128 176.519 0.361 0.000 1.070 82 W CA -0.515 57.044 57.345 0.357 0.000 1.921 82 W CB -0.234 29.367 29.460 0.235 0.000 1.118 82 W HN -0.004 nan 8.180 nan 0.000 0.647 83 D N 0.592 121.225 120.400 0.389 0.000 2.097 83 D HA -0.181 4.459 4.640 0.001 0.000 0.197 83 D C 1.738 178.228 176.300 0.317 0.000 0.984 83 D CA 1.523 55.742 54.000 0.365 0.000 0.826 83 D CB -0.094 40.887 40.800 0.301 0.000 0.973 83 D HN 0.242 nan 8.370 nan 0.000 0.460 84 E N -0.363 119.929 120.200 0.152 0.000 2.130 84 E HA -0.208 4.142 4.350 0.001 0.000 0.196 84 E C 1.985 178.652 176.600 0.112 0.000 0.998 84 E CA 0.936 57.403 56.400 0.111 0.000 0.806 84 E CB -0.248 29.377 29.700 -0.126 0.000 0.738 84 E HN 0.500 nan 8.360 nan 0.000 0.459 85 W N 0.749 122.258 121.300 0.349 0.000 2.381 85 W HA -0.103 4.558 4.660 0.001 0.000 0.301 85 W C 2.617 179.316 176.519 0.300 0.000 1.205 85 W CA 0.741 58.283 57.345 0.329 0.000 1.285 85 W CB -0.270 29.424 29.460 0.391 0.000 1.133 85 W HN 0.073 nan 8.180 nan 0.000 0.521 86 A N -0.163 122.966 122.820 0.514 0.000 1.872 86 A HA -0.150 4.170 4.320 0.001 0.000 0.214 86 A C 1.775 179.390 177.584 0.052 0.000 1.187 86 A CA 1.274 53.552 52.037 0.403 0.000 0.614 86 A CB -1.320 18.043 19.000 0.606 0.000 0.826 86 A HN 0.307 nan 8.150 nan 0.000 0.442 87 F N 1.087 120.851 119.950 -0.310 0.000 2.091 87 F HA -0.224 4.304 4.527 0.001 0.000 0.299 87 F C 2.279 177.888 175.800 -0.317 0.000 1.103 87 F CA 2.324 59.917 58.000 -0.677 0.000 1.228 87 F CB -0.128 38.579 39.000 -0.488 0.000 0.984 87 F HN 0.433 nan 8.300 nan 0.000 0.477 88 E N 0.414 120.688 120.200 0.124 0.000 2.160 88 E HA -0.302 4.049 4.350 0.001 0.000 0.195 88 E C 2.188 178.832 176.600 0.073 0.000 0.991 88 E CA 1.429 57.978 56.400 0.249 0.000 0.810 88 E CB -0.242 29.703 29.700 0.409 0.000 0.742 88 E HN 0.490 nan 8.360 nan 0.000 0.466 89 K N 0.049 120.510 120.400 0.101 0.000 2.167 89 K HA -0.108 4.212 4.320 0.001 0.000 0.203 89 K C 2.010 178.692 176.600 0.138 0.000 1.052 89 K CA 0.884 57.260 56.287 0.148 0.000 0.956 89 K CB -0.332 32.304 32.500 0.228 0.000 0.735 89 K HN 0.341 nan 8.250 nan 0.000 0.451 90 W N 0.743 121.868 121.300 -0.291 0.000 2.381 90 W HA -0.171 4.489 4.660 0.001 0.000 0.301 90 W C 1.153 177.321 176.519 -0.585 0.000 1.205 90 W CA 0.812 57.838 57.345 -0.532 0.000 1.285 90 W CB 0.077 28.998 29.460 -0.898 0.000 1.133 90 W HN -0.160 nan 8.180 nan 0.000 0.521 91 V N 2.451 121.830 119.914 -0.891 0.000 2.515 91 V HA -0.294 3.827 4.120 0.001 0.000 0.250 91 V C 2.068 177.956 176.094 -0.343 0.000 1.058 91 V CA 2.488 64.209 62.300 -0.965 0.000 1.064 91 V CB -0.841 30.474 31.823 -0.847 0.000 0.675 91 V HN 0.175 nan 8.190 nan 0.000 0.461 92 K N 1.575 121.876 120.400 -0.165 0.000 2.444 92 K HA 0.107 4.427 4.320 0.001 0.000 0.193 92 K C 0.717 177.315 176.600 -0.003 0.000 1.024 92 K CA 0.440 56.709 56.287 -0.031 0.000 1.077 92 K CB -0.277 32.241 32.500 0.030 0.000 0.833 92 K HN 0.557 nan 8.250 nan 0.000 0.517 93 S N -0.711 114.973 115.700 -0.026 0.000 2.747 93 S HA 0.427 4.898 4.470 0.001 0.000 0.300 93 S C -0.516 174.092 174.600 0.013 0.000 1.121 93 S CA -1.029 57.213 58.200 0.070 0.000 0.995 93 S CB 0.923 64.289 63.200 0.278 0.000 1.113 93 S HN 0.110 nan 8.310 nan 0.000 0.547 94 D N 0.222 120.676 120.400 0.091 0.000 2.352 94 D HA 0.313 4.953 4.640 0.001 0.000 0.238 94 D C 0.960 177.266 176.300 0.009 0.000 1.286 94 D CA 0.908 54.947 54.000 0.065 0.000 0.923 94 D CB 0.032 40.903 40.800 0.119 0.000 1.146 94 D HN 0.859 nan 8.370 nan 0.000 0.471 95 E N -1.190 118.972 120.200 -0.064 0.000 4.976 95 E HA -0.311 4.039 4.350 0.001 0.000 0.222 95 E C -0.239 175.905 176.600 -0.760 0.000 0.944 95 E CA 1.069 57.300 56.400 -0.282 0.000 1.778 95 E CB -1.600 28.197 29.700 0.163 0.000 1.790 95 E HN 0.510 nan 8.360 nan 0.000 0.404 96 Y N 2.716 122.509 120.300 -0.846 0.000 2.828 96 Y HA 0.198 4.749 4.550 0.001 0.000 0.359 96 Y C -0.427 175.160 175.900 -0.521 0.000 1.258 96 Y CA 0.785 58.275 58.100 -1.016 0.000 1.652 96 Y CB -0.473 37.229 38.460 -1.263 0.000 1.232 96 Y HN 0.132 nan 8.280 nan 0.000 0.513 97 H N 4.407 123.191 119.070 -0.477 0.000 2.691 97 H HA 0.649 5.205 4.556 0.001 0.000 0.281 97 H C 0.430 175.452 175.328 -0.510 0.000 1.121 97 H CA -0.274 55.514 56.048 -0.434 0.000 1.254 97 H CB 0.721 30.390 29.762 -0.155 0.000 1.390 97 H HN 0.857 nan 8.280 nan 0.000 0.491 98 G N 2.486 110.883 108.800 -0.672 0.000 2.349 98 G HA2 0.186 4.146 3.960 0.001 0.000 0.294 98 G HA3 0.186 4.146 3.960 0.001 0.000 0.294 98 G C -2.908 171.808 174.900 -0.306 0.000 1.380 98 G CA -1.337 43.529 45.100 -0.390 0.000 0.811 98 G HN 0.188 nan 8.290 nan 0.000 0.519 99 P HA 0.160 nan 4.420 nan 0.000 0.260 99 P C -0.454 176.950 177.300 0.174 0.000 1.172 99 P CA 0.258 63.410 63.100 0.087 0.000 0.760 99 P CB 0.460 32.253 31.700 0.155 0.000 0.773 100 D N 3.477 123.966 120.400 0.149 0.000 2.451 100 D HA -0.051 4.589 4.640 0.001 0.000 0.254 100 D C 0.697 177.203 176.300 0.342 0.000 1.204 100 D CA 0.516 54.636 54.000 0.201 0.000 0.896 100 D CB 0.322 41.195 40.800 0.122 0.000 1.136 100 D HN 0.175 nan 8.370 nan 0.000 0.499 101 M N 2.435 122.272 119.600 0.395 0.000 2.453 101 M HA 0.030 4.510 4.480 0.001 0.000 0.239 101 M C 0.294 176.893 176.300 0.498 0.000 1.151 101 M CA 0.068 55.669 55.300 0.502 0.000 0.989 101 M CB -0.756 32.077 32.600 0.388 0.000 1.548 101 M HN 0.240 nan 8.290 nan 0.000 0.479 102 T N 2.796 117.530 114.554 0.300 0.000 2.704 102 T HA -0.055 4.295 4.350 0.001 0.000 0.271 102 T C 0.538 175.321 174.700 0.139 0.000 1.000 102 T CA 0.802 63.016 62.100 0.189 0.000 1.216 102 T CB -0.361 68.566 68.868 0.099 0.000 0.961 102 T HN 0.502 nan 8.240 nan 0.000 0.515 103 D N 1.175 121.624 120.400 0.080 0.000 2.914 103 D HA -0.188 4.452 4.640 0.001 0.000 0.226 103 D C 0.641 176.933 176.300 -0.013 0.000 1.112 103 D CA 0.830 54.800 54.000 -0.051 0.000 0.778 103 D CB -1.532 39.258 40.800 -0.017 0.000 1.095 103 D HN 0.600 nan 8.370 nan 0.000 0.436 104 F N -1.768 118.238 119.950 0.094 0.000 2.102 104 F HA 0.091 4.618 4.527 0.001 0.000 0.298 104 F C 2.349 178.027 175.800 -0.204 0.000 1.105 104 F CA 1.204 59.217 58.000 0.023 0.000 1.239 104 F CB -1.132 37.709 39.000 -0.266 0.000 0.991 104 F HN 0.058 nan 8.300 nan 0.000 0.474 105 G N -0.085 108.316 108.800 -0.665 0.000 2.446 105 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 105 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 105 G C 1.740 176.555 174.900 -0.142 0.000 1.168 105 G CA 1.239 46.109 45.100 -0.382 0.000 0.771 105 G HN 0.635 nan 8.290 nan 0.000 0.551 106 H N 0.588 119.526 119.070 -0.220 0.000 2.307 106 H HA 0.085 4.642 4.556 0.001 0.000 0.303 106 H C 2.825 178.112 175.328 -0.069 0.000 1.073 106 H CA 0.989 56.961 56.048 -0.126 0.000 1.338 106 H CB 0.073 29.760 29.762 -0.124 0.000 1.389 106 H HN 0.222 nan 8.280 nan 0.000 0.503 107 R N 0.287 120.693 120.500 -0.157 0.000 2.096 107 R HA -0.093 4.248 4.340 0.001 0.000 0.235 107 R C 2.641 178.941 176.300 0.000 0.000 1.127 107 R CA 1.131 57.105 56.100 -0.210 0.000 0.968 107 R CB -0.108 29.960 30.300 -0.386 0.000 0.861 107 R HN 0.256 nan 8.270 nan 0.000 0.440 108 S N 1.438 117.215 115.700 0.128 0.000 2.389 108 S HA -0.260 4.210 4.470 0.001 0.000 0.231 108 S C 1.815 176.450 174.600 0.058 0.000 1.052 108 S CA 1.653 59.926 58.200 0.123 0.000 1.053 108 S CB -0.198 63.032 63.200 0.049 0.000 0.886 108 S HN 0.448 nan 8.310 nan 0.000 0.456 109 Q N 0.052 119.847 119.800 -0.009 0.000 2.167 109 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 109 Q C 2.047 178.024 176.000 -0.038 0.000 0.970 109 Q CA 0.780 56.572 55.803 -0.018 0.000 0.855 109 Q CB 0.019 28.730 28.738 -0.045 0.000 0.911 109 Q HN 0.282 nan 8.270 nan 0.000 0.438 110 K N 0.500 120.848 120.400 -0.087 0.000 2.108 110 K HA 0.028 4.348 4.320 0.001 0.000 0.204 110 K C 0.600 177.179 176.600 -0.035 0.000 1.036 110 K CA 1.238 57.474 56.287 -0.085 0.000 0.965 110 K CB -0.599 31.801 32.500 -0.166 0.000 0.804 110 K HN 0.228 nan 8.250 nan 0.000 0.454 111 D N 3.548 123.939 120.400 -0.014 0.000 2.365 111 D HA 0.213 4.854 4.640 0.001 0.000 0.237 111 D C -2.123 174.243 176.300 0.110 0.000 1.190 111 D CA -1.722 52.303 54.000 0.040 0.000 0.867 111 D CB 0.903 41.709 40.800 0.011 0.000 1.050 111 D HN -0.119 nan 8.370 nan 0.000 0.491 112 P HA -0.203 nan 4.420 nan 0.000 0.213 112 P C 1.536 178.864 177.300 0.047 0.000 1.170 112 P CA 1.780 64.907 63.100 0.046 0.000 0.902 112 P CB 0.277 31.996 31.700 0.032 0.000 0.789 113 E N -0.826 119.413 120.200 0.064 0.000 2.153 113 E HA -0.208 4.142 4.350 0.001 0.000 0.194 113 E C 1.851 178.502 176.600 0.085 0.000 0.988 113 E CA 1.076 57.512 56.400 0.060 0.000 0.811 113 E CB -1.875 27.863 29.700 0.064 0.000 0.746 113 E HN 0.221 nan 8.360 nan 0.000 0.466 114 F N 1.889 121.827 119.950 -0.019 0.000 2.102 114 F HA -0.037 4.491 4.527 0.001 0.000 0.298 114 F C 2.350 178.135 175.800 -0.026 0.000 1.105 114 F CA 1.500 59.497 58.000 -0.005 0.000 1.239 114 F CB -0.772 38.222 39.000 -0.011 0.000 0.991 114 F HN 0.101 nan 8.300 nan 0.000 0.474 115 A N 0.417 123.171 122.820 -0.111 0.000 1.948 115 A HA -0.131 4.189 4.320 0.001 0.000 0.220 115 A C 2.431 179.680 177.584 -0.559 0.000 1.177 115 A CA 2.033 53.834 52.037 -0.394 0.000 0.636 115 A CB -1.580 17.263 19.000 -0.262 0.000 0.815 115 A HN 0.543 nan 8.150 nan 0.000 0.449 116 A N -0.628 122.041 122.820 -0.252 0.000 1.855 116 A HA 0.024 4.344 4.320 0.001 0.000 0.215 116 A C 2.245 179.745 177.584 -0.139 0.000 1.191 116 A CA 1.749 53.698 52.037 -0.147 0.000 0.613 116 A CB -1.017 17.953 19.000 -0.051 0.000 0.829 116 A HN 0.401 nan 8.150 nan 0.000 0.442 117 V N -0.939 118.894 119.914 -0.135 0.000 2.255 117 V HA -0.309 3.812 4.120 0.001 0.000 0.247 117 V C 2.441 178.460 176.094 -0.125 0.000 1.051 117 V CA 2.300 64.544 62.300 -0.092 0.000 1.018 117 V CB -1.170 30.624 31.823 -0.048 0.000 0.641 117 V HN 0.742 nan 8.190 nan 0.000 0.445 118 Y N 1.016 121.053 120.300 -0.438 0.000 2.128 118 Y HA -0.296 4.254 4.550 0.001 0.000 0.284 118 Y C 2.650 178.415 175.900 -0.225 0.000 1.154 118 Y CA 2.154 60.004 58.100 -0.417 0.000 1.149 118 Y CB -0.693 37.352 38.460 -0.692 0.000 0.976 118 Y HN 0.388 nan 8.280 nan 0.000 0.505 119 H N 0.230 118.948 119.070 -0.587 0.000 2.387 119 H HA -0.109 4.448 4.556 0.001 0.000 0.299 119 H C 2.185 177.278 175.328 -0.392 0.000 1.099 119 H CA 1.680 57.365 56.048 -0.605 0.000 1.315 119 H CB -0.201 29.373 29.762 -0.313 0.000 1.380 119 H HN 0.425 nan 8.280 nan 0.000 0.513 120 E N 0.481 120.618 120.200 -0.105 0.000 2.158 120 E HA -0.085 4.266 4.350 0.001 0.000 0.191 120 E C 2.095 178.687 176.600 -0.013 0.000 0.982 120 E CA 0.212 56.582 56.400 -0.050 0.000 0.823 120 E CB 0.258 29.950 29.700 -0.012 0.000 0.766 120 E HN 0.472 nan 8.360 nan 0.000 0.468 121 E N 0.475 120.676 120.200 0.002 0.000 2.085 121 E HA -0.196 4.155 4.350 0.001 0.000 0.194 121 E C 2.005 178.744 176.600 0.233 0.000 0.994 121 E CA 0.907 57.414 56.400 0.178 0.000 0.801 121 E CB -0.218 29.653 29.700 0.285 0.000 0.743 121 E HN 0.168 nan 8.360 nan 0.000 0.453 122 M N 0.983 120.514 119.600 -0.116 0.000 2.067 122 M HA -0.092 4.389 4.480 0.001 0.000 0.260 122 M C 2.142 178.478 176.300 0.060 0.000 1.069 122 M CA 2.061 57.242 55.300 -0.199 0.000 1.117 122 M CB -0.670 31.484 32.600 -0.743 0.000 1.334 122 M HN 0.013 nan 8.290 nan 0.000 0.407 123 A N 0.278 123.072 122.820 -0.042 0.000 1.948 123 A HA -0.208 4.113 4.320 0.001 0.000 0.220 123 A C 2.097 179.716 177.584 0.059 0.000 1.177 123 A CA 1.963 54.000 52.037 -0.000 0.000 0.636 123 A CB -0.704 18.272 19.000 -0.039 0.000 0.815 123 A HN 0.514 nan 8.150 nan 0.000 0.449 124 K N -1.013 119.446 120.400 0.097 0.000 2.007 124 K HA -0.049 4.271 4.320 0.001 0.000 0.206 124 K C 1.743 178.389 176.600 0.078 0.000 1.047 124 K CA 1.323 57.662 56.287 0.087 0.000 0.937 124 K CB -1.088 31.485 32.500 0.122 0.000 0.718 124 K HN 0.544 nan 8.250 nan 0.000 0.438 125 F N 3.274 123.257 119.950 0.054 0.000 2.091 125 F HA -0.264 4.263 4.527 0.001 0.000 0.299 125 F C 1.514 177.348 175.800 0.056 0.000 1.103 125 F CA 1.828 59.830 58.000 0.004 0.000 1.228 125 F CB -0.229 38.868 39.000 0.162 0.000 0.984 125 F HN 0.045 nan 8.300 nan 0.000 0.477 126 D N 0.163 120.547 120.400 -0.026 0.000 2.144 126 D HA -0.200 4.440 4.640 0.001 0.000 0.199 126 D C 1.840 178.041 176.300 -0.165 0.000 0.984 126 D CA 1.712 55.629 54.000 -0.137 0.000 0.834 126 D CB -0.633 40.223 40.800 0.095 0.000 0.955 126 D HN 0.477 nan 8.370 nan 0.000 0.465 127 D N -0.036 120.316 120.400 -0.080 0.000 2.117 127 D HA -0.095 4.545 4.640 0.001 0.000 0.198 127 D C 2.032 178.310 176.300 -0.037 0.000 0.982 127 D CA 0.774 54.774 54.000 0.000 0.000 0.828 127 D CB 0.283 41.108 40.800 0.041 0.000 0.967 127 D HN -0.118 nan 8.370 nan 0.000 0.464 128 R N 0.157 120.526 120.500 -0.217 0.000 2.073 128 R HA -0.081 4.260 4.340 0.001 0.000 0.234 128 R C 2.380 178.585 176.300 -0.159 0.000 1.134 128 R CA 0.634 56.511 56.100 -0.372 0.000 0.952 128 R CB -0.946 28.729 30.300 -1.042 0.000 0.850 128 R HN 0.227 nan 8.270 nan 0.000 0.433 129 V N 1.561 121.380 119.914 -0.158 0.000 2.233 129 V HA -0.255 3.865 4.120 0.001 0.000 0.247 129 V C 2.445 178.468 176.094 -0.119 0.000 1.050 129 V CA 1.700 63.944 62.300 -0.093 0.000 1.010 129 V CB -0.561 31.056 31.823 -0.343 0.000 0.637 129 V HN 0.176 nan 8.190 nan 0.000 0.444 130 L N -0.698 120.390 121.223 -0.224 0.000 2.189 130 L HA -0.212 4.129 4.340 0.001 0.000 0.214 130 L C 2.066 178.635 176.870 -0.502 0.000 1.097 130 L CA 2.244 56.859 54.840 -0.375 0.000 0.764 130 L CB -0.585 41.172 42.059 -0.503 0.000 0.900 130 L HN 0.550 nan 8.230 nan 0.000 0.436 131 H N -3.719 115.314 119.070 -0.061 0.000 2.521 131 H HA 0.196 4.752 4.556 0.001 0.000 0.267 131 H C 0.236 175.547 175.328 -0.029 0.000 0.963 131 H CA 0.129 56.148 56.048 -0.048 0.000 1.175 131 H CB 0.266 29.990 29.762 -0.063 0.000 1.450 131 H HN 0.098 nan 8.280 nan 0.000 0.472 132 D N 1.250 121.694 120.400 0.074 0.000 2.402 132 D HA -0.029 4.611 4.640 0.001 0.000 0.235 132 D C 0.836 177.194 176.300 0.096 0.000 1.226 132 D CA -0.044 53.998 54.000 0.070 0.000 0.918 132 D CB 0.328 41.150 40.800 0.036 0.000 1.043 132 D HN 0.113 nan 8.370 nan 0.000 0.506 133 D N 3.069 123.509 120.400 0.067 0.000 2.228 133 D HA -0.212 4.428 4.640 0.001 0.000 0.203 133 D C 1.592 177.930 176.300 0.063 0.000 0.988 133 D CA 1.194 55.226 54.000 0.054 0.000 0.864 133 D CB 0.259 41.083 40.800 0.040 0.000 0.928 133 D HN 0.520 nan 8.370 nan 0.000 0.469 134 A N -0.433 122.438 122.820 0.085 0.000 1.897 134 A HA -0.105 4.216 4.320 0.001 0.000 0.215 134 A C 2.152 179.807 177.584 0.117 0.000 1.181 134 A CA 0.808 52.896 52.037 0.085 0.000 0.620 134 A CB -0.967 18.090 19.000 0.095 0.000 0.821 134 A HN 0.294 nan 8.150 nan 0.000 0.443 135 F N 1.062 121.016 119.950 0.005 0.000 2.075 135 F HA -0.083 4.444 4.527 0.001 0.000 0.297 135 F C 2.614 178.426 175.800 0.019 0.000 1.113 135 F CA 1.167 59.189 58.000 0.036 0.000 1.218 135 F CB -0.602 38.371 39.000 -0.044 0.000 0.984 135 F HN 0.255 nan 8.300 nan 0.000 0.472 136 A N 0.522 123.399 122.820 0.094 0.000 1.892 136 A HA -0.220 4.101 4.320 0.001 0.000 0.218 136 A C 2.424 179.976 177.584 -0.055 0.000 1.188 136 A CA 2.347 54.378 52.037 -0.010 0.000 0.631 136 A CB -1.719 17.294 19.000 0.021 0.000 0.822 136 A HN 0.542 nan 8.150 nan 0.000 0.447 137 A N 0.159 122.956 122.820 -0.039 0.000 1.986 137 A HA -0.207 4.113 4.320 0.001 0.000 0.220 137 A C 2.057 179.559 177.584 -0.136 0.000 1.171 137 A CA 2.215 54.216 52.037 -0.059 0.000 0.640 137 A CB -0.410 18.569 19.000 -0.036 0.000 0.811 137 A HN 0.780 nan 8.150 nan 0.000 0.451 138 K N -3.666 116.577 120.400 -0.262 0.000 2.380 138 K HA 0.201 4.521 4.320 0.001 0.000 0.198 138 K C 0.677 176.867 176.600 -0.682 0.000 1.070 138 K CA 0.246 56.257 56.287 -0.459 0.000 1.040 138 K CB 0.094 32.269 32.500 -0.542 0.000 0.903 138 K HN 0.370 nan 8.250 nan 0.000 0.549 139 Y N 0.056 120.184 120.300 -0.286 0.000 2.452 139 Y HA 0.348 4.899 4.550 0.001 0.000 0.262 139 Y C 2.166 178.087 175.900 0.036 0.000 1.089 139 Y CA 0.189 58.171 58.100 -0.197 0.000 1.262 139 Y CB 0.922 39.052 38.460 -0.549 0.000 1.236 139 Y HN 0.188 nan 8.280 nan 0.000 0.512 140 G N -0.995 107.849 108.800 0.073 0.000 2.744 140 G HA2 -0.086 3.874 3.960 0.001 0.000 0.211 140 G HA3 -0.086 3.874 3.960 0.001 0.000 0.211 140 G C -0.058 174.942 174.900 0.168 0.000 1.146 140 G CA 0.109 45.300 45.100 0.151 0.000 0.787 140 G HN 0.073 nan 8.290 nan 0.000 0.534 141 D N 0.926 121.382 120.400 0.093 0.000 2.352 141 D HA 0.184 4.825 4.640 0.001 0.000 0.245 141 D C 1.651 178.006 176.300 0.091 0.000 1.224 141 D CA -0.314 53.733 54.000 0.077 0.000 0.879 141 D CB 0.709 41.513 40.800 0.006 0.000 1.057 141 D HN 0.035 nan 8.370 nan 0.000 0.491 142 L N 3.098 124.400 121.223 0.131 0.000 2.456 142 L HA 0.077 4.418 4.340 0.001 0.000 0.224 142 L C 1.876 178.746 176.870 0.000 0.000 1.148 142 L CA 0.597 55.511 54.840 0.123 0.000 0.825 142 L CB -0.722 41.444 42.059 0.178 0.000 0.937 142 L HN 0.712 nan 8.230 nan 0.000 0.450 143 G N 0.197 108.961 108.800 -0.060 0.000 2.866 143 G HA2 -0.292 3.668 3.960 0.001 0.000 0.274 143 G HA3 -0.292 3.668 3.960 0.001 0.000 0.274 143 G C -0.196 174.570 174.900 -0.223 0.000 1.413 143 G CA -0.381 44.647 45.100 -0.120 0.000 0.997 143 G HN -0.010 nan 8.290 nan 0.000 0.559 144 L N 2.074 123.142 121.223 -0.259 0.000 2.356 144 L HA 0.666 5.006 4.340 0.001 0.000 0.282 144 L C 0.626 177.242 176.870 -0.424 0.000 1.132 144 L CA -0.233 54.387 54.840 -0.367 0.000 0.923 144 L CB 0.116 41.953 42.059 -0.370 0.000 1.278 144 L HN 0.490 nan 8.230 nan 0.000 0.436 145 V N 1.975 121.579 119.914 -0.516 0.000 3.141 145 V HA 0.289 4.409 4.120 0.001 0.000 0.312 145 V C 0.846 176.452 176.094 -0.814 0.000 1.157 145 V CA -0.755 61.136 62.300 -0.682 0.000 1.041 145 V CB 1.768 33.160 31.823 -0.717 0.000 1.071 145 V HN 0.463 nan 8.190 nan 0.000 0.441 146 Y N 1.832 121.571 120.300 -0.936 0.000 2.173 146 Y HA -0.254 4.297 4.550 0.001 0.000 0.282 146 Y C 2.381 177.462 175.900 -1.366 0.000 1.192 146 Y CA 2.321 59.628 58.100 -1.323 0.000 1.176 146 Y CB -0.881 36.312 38.460 -2.111 0.000 0.969 146 Y HN 0.833 nan 8.280 nan 0.000 0.519 147 G N -0.899 107.246 108.800 -1.091 0.000 2.440 147 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 147 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 147 G C 1.751 176.387 174.900 -0.440 0.000 1.154 147 G CA 1.527 46.180 45.100 -0.744 0.000 0.767 147 G HN 0.506 nan 8.290 nan 0.000 0.552 148 S N -0.723 114.713 115.700 -0.441 0.000 2.524 148 S HA 0.122 4.593 4.470 0.001 0.000 0.216 148 S C 1.995 176.476 174.600 -0.198 0.000 0.987 148 S CA 0.683 58.716 58.200 -0.278 0.000 0.909 148 S CB 0.171 63.186 63.200 -0.308 0.000 0.781 148 S HN 0.490 nan 8.310 nan 0.000 0.521 149 Q N -0.172 119.501 119.800 -0.212 0.000 2.163 149 Q HA 0.106 4.447 4.340 0.001 0.000 0.198 149 Q C 1.368 177.612 176.000 0.406 0.000 0.954 149 Q CA 1.100 56.909 55.803 0.011 0.000 0.851 149 Q CB -0.079 28.628 28.738 -0.051 0.000 0.928 149 Q HN 0.633 nan 8.270 nan 0.000 0.459 150 W N 0.581 121.954 121.300 0.122 0.000 2.453 150 W HA 0.067 4.727 4.660 0.001 0.000 0.289 150 W C 1.200 177.805 176.519 0.143 0.000 1.215 150 W CA 0.535 57.992 57.345 0.187 0.000 1.297 150 W CB 0.025 29.615 29.460 0.217 0.000 1.113 150 W HN 0.043 nan 8.180 nan 0.000 0.551 151 R N -0.542 120.132 120.500 0.290 0.000 2.596 151 R HA 0.491 4.831 4.340 0.001 0.000 0.369 151 R C 0.192 176.546 176.300 0.089 0.000 1.042 151 R CA 0.332 56.525 56.100 0.155 0.000 1.120 151 R CB 0.571 30.913 30.300 0.069 0.000 1.353 151 R HN -0.094 nan 8.270 nan 0.000 0.564 152 A N 0.547 123.442 122.820 0.124 0.000 3.346 152 A HA 0.054 4.374 4.320 0.001 0.000 0.222 152 A C -1.265 176.422 177.584 0.171 0.000 1.138 152 A CA -0.642 51.468 52.037 0.122 0.000 1.074 152 A CB -0.055 18.976 19.000 0.051 0.000 1.347 152 A HN 0.369 nan 8.150 nan 0.000 0.751 153 W N 2.822 124.150 121.300 0.048 0.000 2.308 153 W HA 0.310 4.971 4.660 0.001 0.000 0.324 153 W C -0.914 175.694 176.519 0.149 0.000 1.387 153 W CA 0.795 58.156 57.345 0.026 0.000 1.250 153 W CB 0.326 29.805 29.460 0.032 0.000 1.257 153 W HN 0.534 nan 8.180 nan 0.000 0.554 154 H N 3.431 122.398 119.070 -0.171 0.000 2.819 154 H HA 0.122 4.679 4.556 0.001 0.000 0.303 154 H C 0.790 176.182 175.328 0.107 0.000 1.058 154 H CA 0.022 56.037 56.048 -0.054 0.000 1.471 154 H CB 0.457 30.124 29.762 -0.157 0.000 1.480 154 H HN 0.167 nan 8.280 nan 0.000 0.517 155 T N -0.682 114.022 114.554 0.250 0.000 2.881 155 T HA 0.189 4.539 4.350 0.001 0.000 0.278 155 T C 1.380 176.152 174.700 0.119 0.000 0.982 155 T CA -0.749 61.477 62.100 0.210 0.000 0.989 155 T CB 0.989 69.946 68.868 0.148 0.000 1.058 155 T HN 0.393 nan 8.240 nan 0.000 0.529 156 S N 0.662 116.423 115.700 0.101 0.000 2.474 156 S HA -0.034 4.436 4.470 0.001 0.000 0.235 156 S C 1.335 175.955 174.600 0.034 0.000 0.997 156 S CA 0.491 58.727 58.200 0.061 0.000 0.949 156 S CB -0.197 63.037 63.200 0.057 0.000 0.766 156 S HN 0.630 nan 8.310 nan 0.000 0.517 157 K N 0.960 121.380 120.400 0.033 0.000 2.469 157 K HA 0.310 4.631 4.320 0.001 0.000 0.201 157 K C 1.037 177.634 176.600 -0.005 0.000 1.028 157 K CA 0.236 56.531 56.287 0.013 0.000 1.170 157 K CB -0.711 31.798 32.500 0.015 0.000 0.874 157 K HN 0.324 nan 8.250 nan 0.000 0.507 158 G N 1.910 110.701 108.800 -0.015 0.000 2.221 158 G HA2 -0.299 3.661 3.960 0.001 0.000 0.265 158 G HA3 -0.299 3.661 3.960 0.001 0.000 0.265 158 G C -0.139 174.716 174.900 -0.074 0.000 1.041 158 G CA 0.797 45.861 45.100 -0.060 0.000 0.807 158 G HN 0.446 nan 8.290 nan 0.000 0.502 159 D N -1.288 119.091 120.400 -0.035 0.000 2.624 159 D HA 0.824 5.465 4.640 0.001 0.000 0.257 159 D C 0.216 176.517 176.300 0.003 0.000 1.167 159 D CA 0.168 54.155 54.000 -0.022 0.000 1.086 159 D CB 1.392 42.197 40.800 0.009 0.000 1.210 159 D HN 0.029 nan 8.370 nan 0.000 0.631 160 T N 0.057 114.639 114.554 0.046 0.000 3.041 160 T HA 0.497 4.847 4.350 0.001 0.000 0.321 160 T C -0.964 173.807 174.700 0.118 0.000 1.184 160 T CA -0.472 61.695 62.100 0.111 0.000 1.050 160 T CB 0.659 69.566 68.868 0.065 0.000 1.159 160 T HN 0.205 nan 8.240 nan 0.000 0.469 161 I N 2.389 123.069 120.570 0.184 0.000 2.404 161 I HA 0.364 4.535 4.170 0.001 0.000 0.293 161 I C -0.334 175.870 176.117 0.146 0.000 0.992 161 I CA -0.746 60.637 61.300 0.138 0.000 1.149 161 I CB 1.787 39.858 38.000 0.118 0.000 1.315 161 I HN 0.503 nan 8.210 nan 0.000 0.446 162 D N 5.561 126.015 120.400 0.091 0.000 2.639 162 D HA 0.128 4.769 4.640 0.001 0.000 0.233 162 D C 1.055 177.419 176.300 0.106 0.000 1.161 162 D CA -0.032 54.022 54.000 0.090 0.000 1.003 162 D CB 0.537 41.355 40.800 0.031 0.000 1.034 162 D HN 0.469 nan 8.370 nan 0.000 0.514 163 Q N 1.291 121.168 119.800 0.128 0.000 2.047 163 Q HA -0.217 4.123 4.340 0.001 0.000 0.211 163 Q C 1.900 177.964 176.000 0.106 0.000 1.005 163 Q CA 1.338 57.191 55.803 0.083 0.000 0.866 163 Q CB 0.035 28.819 28.738 0.076 0.000 0.938 163 Q HN 0.537 nan 8.270 nan 0.000 0.414 164 L N -0.151 121.186 121.223 0.190 0.000 2.012 164 L HA -0.181 4.160 4.340 0.001 0.000 0.210 164 L C 2.279 179.303 176.870 0.256 0.000 1.073 164 L CA 1.613 56.595 54.840 0.237 0.000 0.748 164 L CB -0.899 41.391 42.059 0.386 0.000 0.891 164 L HN 0.414 nan 8.230 nan 0.000 0.431 165 G N -0.553 108.413 108.800 0.277 0.000 2.446 165 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 165 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 165 G C 1.047 176.035 174.900 0.147 0.000 1.168 165 G CA 1.041 46.307 45.100 0.277 0.000 0.771 165 G HN 0.388 nan 8.290 nan 0.000 0.551 166 D N 0.221 120.674 120.400 0.088 0.000 2.097 166 D HA -0.072 4.568 4.640 0.001 0.000 0.197 166 D C 2.781 179.091 176.300 0.016 0.000 0.984 166 D CA 0.751 54.775 54.000 0.039 0.000 0.826 166 D CB -0.741 40.073 40.800 0.023 0.000 0.973 166 D HN 0.195 nan 8.370 nan 0.000 0.460 167 V N 1.301 121.230 119.914 0.024 0.000 2.324 167 V HA -0.244 3.876 4.120 0.001 0.000 0.250 167 V C 2.502 178.556 176.094 -0.066 0.000 1.060 167 V CA 1.210 63.510 62.300 0.001 0.000 1.042 167 V CB -0.453 31.401 31.823 0.051 0.000 0.650 167 V HN 0.197 nan 8.190 nan 0.000 0.450 168 I N -0.140 120.390 120.570 -0.067 0.000 2.163 168 I HA -0.265 3.906 4.170 0.001 0.000 0.243 168 I C 2.631 178.679 176.117 -0.115 0.000 1.085 168 I CA 1.855 63.071 61.300 -0.140 0.000 1.347 168 I CB -0.332 37.607 38.000 -0.101 0.000 1.044 168 I HN 0.326 nan 8.210 nan 0.000 0.408 169 E N 0.544 120.709 120.200 -0.060 0.000 2.118 169 E HA -0.253 4.097 4.350 0.001 0.000 0.195 169 E C 2.181 178.709 176.600 -0.121 0.000 0.992 169 E CA 1.357 57.712 56.400 -0.074 0.000 0.804 169 E CB 0.020 29.695 29.700 -0.041 0.000 0.741 169 E HN 0.328 nan 8.360 nan 0.000 0.458 170 Q N -0.214 119.523 119.800 -0.104 0.000 2.119 170 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 170 Q C 2.404 178.324 176.000 -0.133 0.000 0.972 170 Q CA 0.975 56.708 55.803 -0.116 0.000 0.847 170 Q CB -0.188 28.529 28.738 -0.036 0.000 0.903 170 Q HN 0.447 nan 8.270 nan 0.000 0.433 171 I N 0.737 121.221 120.570 -0.144 0.000 2.286 171 I HA -0.303 3.868 4.170 0.001 0.000 0.248 171 I C 2.079 178.086 176.117 -0.183 0.000 1.115 171 I CA 1.242 62.439 61.300 -0.170 0.000 1.392 171 I CB -0.110 37.747 38.000 -0.239 0.000 1.065 171 I HN 0.172 nan 8.210 nan 0.000 0.418 172 K N 0.135 120.427 120.400 -0.179 0.000 2.062 172 K HA -0.125 4.196 4.320 0.001 0.000 0.205 172 K C 2.136 178.621 176.600 -0.191 0.000 1.051 172 K CA 2.004 58.188 56.287 -0.172 0.000 0.941 172 K CB -0.317 32.093 32.500 -0.149 0.000 0.719 172 K HN 0.464 nan 8.250 nan 0.000 0.440 173 T N -1.597 112.802 114.554 -0.260 0.000 2.976 173 T HA -0.030 4.320 4.350 0.001 0.000 0.257 173 T C 0.687 175.156 174.700 -0.384 0.000 1.051 173 T CA 0.521 62.383 62.100 -0.396 0.000 1.141 173 T CB 0.027 68.515 68.868 -0.633 0.000 0.881 173 T HN 0.071 nan 8.240 nan 0.000 0.461 174 H N 1.373 120.385 119.070 -0.098 0.000 2.429 174 H HA 0.336 4.893 4.556 0.001 0.000 0.231 174 H C -2.110 173.130 175.328 -0.147 0.000 1.416 174 H CA -2.647 53.343 56.048 -0.097 0.000 1.443 174 H CB 1.108 30.840 29.762 -0.049 0.000 1.591 174 H HN 0.256 nan 8.280 nan 0.000 0.507 175 P HA -0.184 nan 4.420 nan 0.000 0.216 175 P C 0.708 177.819 177.300 -0.315 0.000 1.150 175 P CA 1.231 64.134 63.100 -0.329 0.000 0.837 175 P CB 0.236 31.596 31.700 -0.567 0.000 0.786 176 Y N 0.203 120.462 120.300 -0.069 0.000 2.488 176 Y HA 0.180 4.730 4.550 0.001 0.000 0.319 176 Y C 1.717 177.566 175.900 -0.084 0.000 1.212 176 Y CA -0.590 57.436 58.100 -0.123 0.000 1.273 176 Y CB -1.301 37.099 38.460 -0.100 0.000 1.074 176 Y HN -0.054 nan 8.280 nan 0.000 0.503 177 S N 0.601 116.341 115.700 0.066 0.000 2.584 177 S HA 0.184 4.655 4.470 0.001 0.000 0.270 177 S C 1.165 175.807 174.600 0.070 0.000 1.346 177 S CA -0.381 57.857 58.200 0.063 0.000 1.018 177 S CB 0.691 63.935 63.200 0.073 0.000 0.899 177 S HN 0.534 nan 8.310 nan 0.000 0.542 178 R N 1.312 121.853 120.500 0.070 0.000 2.508 178 R HA 0.264 4.604 4.340 0.001 0.000 0.300 178 R C 0.652 176.991 176.300 0.064 0.000 0.970 178 R CA -0.046 56.108 56.100 0.091 0.000 1.102 178 R CB 0.332 30.680 30.300 0.080 0.000 1.246 178 R HN 0.455 nan 8.270 nan 0.000 0.539 179 R N 0.236 120.767 120.500 0.050 0.000 2.507 179 R HA 0.181 4.522 4.340 0.001 0.000 0.298 179 R C -0.488 175.831 176.300 0.031 0.000 0.999 179 R CA -0.176 55.940 56.100 0.026 0.000 1.082 179 R CB 0.500 30.807 30.300 0.012 0.000 1.246 179 R HN -0.107 nan 8.270 nan 0.000 0.553 180 L N 1.820 123.086 121.223 0.072 0.000 2.416 180 L HA 0.249 4.589 4.340 0.001 0.000 0.243 180 L C -0.352 176.567 176.870 0.082 0.000 1.373 180 L CA 0.444 55.353 54.840 0.115 0.000 1.227 180 L CB -0.773 41.412 42.059 0.211 0.000 1.428 180 L HN 0.151 nan 8.230 nan 0.000 0.425 181 I N 0.291 120.847 120.570 -0.023 0.000 2.509 181 I HA 0.468 4.638 4.170 0.001 0.000 0.293 181 I C -0.536 175.441 176.117 -0.232 0.000 1.020 181 I CA -0.852 60.365 61.300 -0.140 0.000 1.088 181 I CB 2.541 40.472 38.000 -0.114 0.000 1.267 181 I HN -0.197 nan 8.210 nan 0.000 0.430 182 V N 4.304 123.940 119.914 -0.464 0.000 2.444 182 V HA 0.358 4.479 4.120 0.001 0.000 0.294 182 V C -0.137 175.754 176.094 -0.338 0.000 1.022 182 V CA -0.417 61.592 62.300 -0.486 0.000 0.850 182 V CB 1.778 33.061 31.823 -0.899 0.000 0.992 182 V HN 0.788 nan 8.190 nan 0.000 0.426 183 S N 3.320 118.958 115.700 -0.103 0.000 2.549 183 S HA 0.755 5.226 4.470 0.001 0.000 0.297 183 S C 0.583 175.435 174.600 0.419 0.000 1.115 183 S CA 0.217 58.480 58.200 0.105 0.000 1.059 183 S CB 1.803 65.015 63.200 0.019 0.000 1.046 183 S HN 1.001 nan 8.310 nan 0.000 0.506 184 A N 4.263 127.422 122.820 0.565 0.000 2.538 184 A HA 0.304 4.625 4.320 0.001 0.000 0.269 184 A C -0.199 177.703 177.584 0.530 0.000 1.231 184 A CA -0.538 51.867 52.037 0.614 0.000 0.948 184 A CB 0.108 19.507 19.000 0.666 0.000 1.110 184 A HN 0.809 nan 8.150 nan 0.000 0.529 185 W N 1.535 123.067 121.300 0.386 0.000 2.294 185 W HA 0.426 5.086 4.660 0.001 0.000 0.314 185 W C -1.240 175.529 176.519 0.417 0.000 1.044 185 W CA -0.655 56.861 57.345 0.285 0.000 1.284 185 W CB 0.944 30.525 29.460 0.201 0.000 1.231 185 W HN 0.188 nan 8.180 nan 0.000 0.419 186 N N 6.965 125.563 118.700 -0.171 0.000 2.479 186 N HA 0.271 5.011 4.740 0.001 0.000 0.261 186 N C -1.967 173.370 175.510 -0.288 0.000 0.979 186 N CA -1.970 51.026 53.050 -0.090 0.000 0.930 186 N CB 2.220 40.427 38.487 -0.467 0.000 1.172 186 N HN 0.084 nan 8.380 nan 0.000 0.499 187 P HA -0.096 nan 4.420 nan 0.000 0.221 187 P C 0.884 178.140 177.300 -0.073 0.000 1.145 187 P CA 0.927 64.009 63.100 -0.031 0.000 0.795 187 P CB 0.535 32.305 31.700 0.116 0.000 0.775 188 E N -0.474 119.680 120.200 -0.077 0.000 2.152 188 E HA -0.164 4.186 4.350 0.001 0.000 0.192 188 E C 0.973 177.483 176.600 -0.149 0.000 0.983 188 E CA 1.059 57.408 56.400 -0.086 0.000 0.818 188 E CB -0.080 29.580 29.700 -0.067 0.000 0.758 188 E HN 0.162 nan 8.360 nan 0.000 0.467 189 D N 0.022 120.276 120.400 -0.243 0.000 2.259 189 D HA -0.104 4.536 4.640 0.001 0.000 0.216 189 D C 2.189 178.317 176.300 -0.287 0.000 0.961 189 D CA 1.343 55.176 54.000 -0.278 0.000 0.878 189 D CB -0.396 40.181 40.800 -0.372 0.000 1.009 189 D HN 0.243 nan 8.370 nan 0.000 0.490 190 V N 0.416 120.088 119.914 -0.405 0.000 2.313 190 V HA -0.188 3.933 4.120 0.001 0.000 0.253 190 V C -0.613 175.368 176.094 -0.189 0.000 1.070 190 V CA 1.611 63.668 62.300 -0.406 0.000 1.057 190 V CB -2.462 28.944 31.823 -0.695 0.000 0.653 190 V HN 0.097 nan 8.190 nan 0.000 0.450 191 P HA -0.122 nan 4.420 nan 0.000 0.217 191 P C 1.121 178.393 177.300 -0.048 0.000 1.148 191 P CA 2.573 65.642 63.100 -0.052 0.000 0.834 191 P CB -0.516 31.161 31.700 -0.037 0.000 0.783 192 T N -4.428 110.082 114.554 -0.074 0.000 3.516 192 T HA 0.501 4.851 4.350 0.001 0.000 0.245 192 T C 0.170 174.829 174.700 -0.068 0.000 1.077 192 T CA -0.491 61.578 62.100 -0.053 0.000 1.222 192 T CB -0.604 68.238 68.868 -0.043 0.000 1.045 192 T HN -0.131 nan 8.240 nan 0.000 0.585 193 M N 0.771 120.322 119.600 -0.082 0.000 2.537 193 M HA 0.653 5.133 4.480 0.001 0.000 0.324 193 M C 1.515 177.795 176.300 -0.034 0.000 1.187 193 M CA -0.965 54.278 55.300 -0.096 0.000 0.993 193 M CB 1.890 34.385 32.600 -0.174 0.000 1.666 193 M HN 0.311 nan 8.290 nan 0.000 0.461 194 A N 2.314 125.125 122.820 -0.014 0.000 1.898 194 A HA 0.075 4.395 4.320 0.001 0.000 0.216 194 A C 0.623 178.233 177.584 0.044 0.000 1.181 194 A CA 1.402 53.493 52.037 0.089 0.000 0.620 194 A CB 0.142 19.258 19.000 0.193 0.000 0.819 194 A HN 0.628 nan 8.150 nan 0.000 0.442 195 L N -0.123 121.028 121.223 -0.120 0.000 2.620 195 L HA 0.424 4.765 4.340 0.001 0.000 0.261 195 L C -2.899 173.904 176.870 -0.111 0.000 0.978 195 L CA -1.540 53.238 54.840 -0.103 0.000 0.897 195 L CB 1.833 43.744 42.059 -0.246 0.000 1.207 195 L HN -0.083 nan 8.230 nan 0.000 0.425 196 P HA 0.193 nan 4.420 nan 0.000 0.267 196 P C -2.536 174.827 177.300 0.105 0.000 1.200 196 P CA -0.703 62.369 63.100 -0.048 0.000 0.772 196 P CB -0.144 31.596 31.700 0.066 0.000 0.855 197 P HA -0.009 nan 4.420 nan 0.000 0.263 197 P C 0.234 177.779 177.300 0.409 0.000 1.195 197 P CA 0.256 63.477 63.100 0.203 0.000 0.762 197 P CB 0.074 31.871 31.700 0.162 0.000 0.799 198 C N 1.582 121.063 119.300 0.303 0.000 2.467 198 C HA -0.050 4.410 4.460 0.001 0.000 0.279 198 C C 1.186 176.398 174.990 0.369 0.000 1.347 198 C CA 0.462 59.635 59.018 0.258 0.000 1.748 198 C CB -1.611 26.202 27.740 0.123 0.000 1.977 198 C HN 0.646 nan 8.230 nan 0.000 0.501 199 H N 0.841 120.227 119.070 0.528 0.000 2.745 199 H HA 0.109 4.666 4.556 0.001 0.000 0.235 199 H C 1.234 176.899 175.328 0.562 0.000 1.815 199 H CA -0.446 55.853 56.048 0.418 0.000 1.321 199 H CB 0.236 30.215 29.762 0.360 0.000 1.716 199 H HN 0.278 nan 8.280 nan 0.000 0.546 200 T N 1.368 116.256 114.554 0.556 0.000 2.684 200 T HA -0.127 4.223 4.350 0.001 0.000 0.267 200 T C 0.677 175.653 174.700 0.460 0.000 1.036 200 T CA 0.979 63.389 62.100 0.517 0.000 1.148 200 T CB 0.250 69.339 68.868 0.367 0.000 0.863 200 T HN 0.366 nan 8.240 nan 0.000 0.436 201 L N 0.416 121.869 121.223 0.383 0.000 2.592 201 L HA 0.511 4.851 4.340 0.001 0.000 0.258 201 L C -2.047 174.955 176.870 0.220 0.000 0.926 201 L CA -1.299 53.687 54.840 0.243 0.000 0.885 201 L CB 1.595 43.712 42.059 0.097 0.000 1.380 201 L HN 0.322 nan 8.230 nan 0.000 0.415 202 Y N 1.800 122.091 120.300 -0.014 0.000 2.545 202 Y HA 0.768 5.318 4.550 0.001 0.000 0.348 202 Y C -1.093 174.705 175.900 -0.170 0.000 1.002 202 Y CA -0.941 57.083 58.100 -0.128 0.000 1.039 202 Y CB 1.448 39.789 38.460 -0.198 0.000 1.271 202 Y HN 0.718 nan 8.280 nan 0.000 0.467 203 Q N 2.137 121.874 119.800 -0.105 0.000 2.331 203 Q HA 0.527 4.867 4.340 0.001 0.000 0.272 203 Q C -2.168 173.763 176.000 -0.114 0.000 1.062 203 Q CA -0.645 55.092 55.803 -0.110 0.000 0.806 203 Q CB 1.920 30.642 28.738 -0.027 0.000 1.312 203 Q HN 0.742 nan 8.270 nan 0.000 0.431 204 F N 1.970 121.992 119.950 0.121 0.000 2.380 204 F HA 0.584 5.111 4.527 0.001 0.000 0.319 204 F C -0.503 175.423 175.800 0.209 0.000 1.113 204 F CA -0.169 57.922 58.000 0.152 0.000 1.056 204 F CB 1.121 40.180 39.000 0.098 0.000 1.289 204 F HN 0.555 nan 8.300 nan 0.000 0.515 205 Y N -0.070 120.399 120.300 0.281 0.000 2.521 205 Y HA 0.629 5.179 4.550 0.001 0.000 0.332 205 Y C -2.010 173.984 175.900 0.157 0.000 1.121 205 Y CA -1.057 57.148 58.100 0.174 0.000 1.037 205 Y CB 1.504 40.037 38.460 0.123 0.000 1.330 205 Y HN 0.317 nan 8.280 nan 0.000 0.452 206 V N 5.292 125.066 119.914 -0.233 0.000 2.623 206 V HA 0.579 4.699 4.120 0.001 0.000 0.304 206 V C -1.223 174.787 176.094 -0.140 0.000 1.054 206 V CA -0.704 61.520 62.300 -0.125 0.000 0.882 206 V CB 1.835 33.546 31.823 -0.186 0.000 1.002 206 V HN 0.753 nan 8.190 nan 0.000 0.424 207 N N 2.237 120.983 118.700 0.078 0.000 2.516 207 N HA 0.338 5.079 4.740 0.001 0.000 0.268 207 N C -0.966 174.650 175.510 0.178 0.000 1.096 207 N CA -0.277 52.898 53.050 0.209 0.000 0.954 207 N CB 1.906 40.504 38.487 0.185 0.000 1.676 207 N HN 0.706 nan 8.380 nan 0.000 0.490 208 D N 2.156 122.661 120.400 0.176 0.000 2.772 208 D HA -0.152 4.488 4.640 0.001 0.000 0.233 208 D C 0.710 177.063 176.300 0.090 0.000 1.143 208 D CA 1.515 55.585 54.000 0.116 0.000 0.700 208 D CB -1.371 39.486 40.800 0.096 0.000 1.076 208 D HN 1.080 nan 8.370 nan 0.000 0.430 209 G N -0.307 108.539 108.800 0.077 0.000 2.180 209 G HA2 -0.382 3.579 3.960 0.001 0.000 0.263 209 G HA3 -0.382 3.579 3.960 0.001 0.000 0.263 209 G C 0.180 175.099 174.900 0.033 0.000 0.989 209 G CA 1.178 46.296 45.100 0.031 0.000 0.692 209 G HN 0.518 nan 8.290 nan 0.000 0.526 210 K N -0.758 119.678 120.400 0.061 0.000 2.270 210 K HA 0.711 5.031 4.320 0.001 0.000 0.255 210 K C -0.530 176.127 176.600 0.095 0.000 0.936 210 K CA -1.085 55.245 56.287 0.072 0.000 0.809 210 K CB 2.381 34.937 32.500 0.093 0.000 1.131 210 K HN 0.094 nan 8.250 nan 0.000 0.427 211 L N 1.441 122.716 121.223 0.087 0.000 2.295 211 L HA 0.430 4.770 4.340 0.001 0.000 0.285 211 L C -0.790 176.198 176.870 0.196 0.000 1.035 211 L CA 0.375 55.298 54.840 0.138 0.000 0.806 211 L CB 1.556 43.670 42.059 0.091 0.000 1.214 211 L HN 0.563 nan 8.230 nan 0.000 0.426 212 S N 4.707 120.577 115.700 0.284 0.000 2.648 212 S HA 0.815 5.286 4.470 0.001 0.000 0.305 212 S C -1.270 173.495 174.600 0.275 0.000 1.094 212 S CA -0.627 57.721 58.200 0.247 0.000 0.983 212 S CB 1.766 65.089 63.200 0.204 0.000 1.101 212 S HN 0.709 nan 8.310 nan 0.000 0.514 213 L N 2.017 123.346 121.223 0.177 0.000 2.493 213 L HA 0.553 4.894 4.340 0.001 0.000 0.265 213 L C -1.357 175.544 176.870 0.051 0.000 0.954 213 L CA -0.343 54.523 54.840 0.043 0.000 0.844 213 L CB 1.936 43.959 42.059 -0.060 0.000 1.302 213 L HN 0.715 nan 8.230 nan 0.000 0.405 214 Q N 4.442 124.221 119.800 -0.035 0.000 2.337 214 Q HA 0.576 4.916 4.340 0.001 0.000 0.266 214 Q C -2.047 173.928 176.000 -0.043 0.000 1.023 214 Q CA -0.699 55.051 55.803 -0.089 0.000 0.829 214 Q CB 2.228 30.913 28.738 -0.089 0.000 1.306 214 Q HN 0.719 nan 8.270 nan 0.000 0.449 215 L N 4.889 126.043 121.223 -0.115 0.000 2.365 215 L HA 0.480 4.820 4.340 0.001 0.000 0.273 215 L C -1.954 174.873 176.870 -0.072 0.000 1.000 215 L CA -0.764 54.003 54.840 -0.121 0.000 0.819 215 L CB 1.564 43.380 42.059 -0.405 0.000 1.284 215 L HN 0.895 nan 8.230 nan 0.000 0.418 216 Y N 4.434 124.691 120.300 -0.071 0.000 2.369 216 Y HA 0.313 4.864 4.550 0.001 0.000 0.337 216 Y C -0.188 175.722 175.900 0.016 0.000 0.961 216 Y CA -0.249 57.819 58.100 -0.054 0.000 1.186 216 Y CB 1.026 39.462 38.460 -0.040 0.000 1.139 216 Y HN 0.639 nan 8.280 nan 0.000 0.494 217 Q N 6.841 126.410 119.800 -0.385 0.000 2.400 217 Q HA 0.240 4.581 4.340 0.001 0.000 0.255 217 Q C 0.944 176.844 176.000 -0.167 0.000 1.008 217 Q CA -0.650 55.105 55.803 -0.081 0.000 0.841 217 Q CB 0.806 29.591 28.738 0.078 0.000 1.220 217 Q HN 0.979 nan 8.270 nan 0.000 0.474 218 R N 1.401 121.929 120.500 0.046 0.000 2.120 218 R HA -0.006 4.335 4.340 0.001 0.000 0.234 218 R C 0.378 176.785 176.300 0.178 0.000 1.123 218 R CA 0.979 57.153 56.100 0.122 0.000 0.975 218 R CB 0.139 30.541 30.300 0.169 0.000 0.866 218 R HN 0.299 nan 8.270 nan 0.000 0.446 219 S N -0.662 115.167 115.700 0.214 0.000 2.546 219 S HA 0.691 5.162 4.470 0.001 0.000 0.272 219 S C -1.688 173.051 174.600 0.232 0.000 1.140 219 S CA -0.325 58.032 58.200 0.261 0.000 0.920 219 S CB 2.043 65.422 63.200 0.299 0.000 1.083 219 S HN 0.466 nan 8.310 nan 0.000 0.476 220 A N 2.822 125.686 122.820 0.073 0.000 2.486 220 A HA 0.647 4.968 4.320 0.001 0.000 0.300 220 A C -1.541 175.749 177.584 -0.490 0.000 1.048 220 A CA -0.605 51.427 52.037 -0.008 0.000 0.696 220 A CB 1.658 20.798 19.000 0.232 0.000 1.278 220 A HN 0.719 nan 8.150 nan 0.000 0.405 221 D N 2.825 123.150 120.400 -0.126 0.000 2.443 221 D HA 0.334 4.974 4.640 0.001 0.000 0.221 221 D C 0.897 177.260 176.300 0.104 0.000 1.097 221 D CA -0.326 53.671 54.000 -0.005 0.000 0.865 221 D CB 0.486 41.471 40.800 0.307 0.000 1.034 221 D HN 0.424 nan 8.370 nan 0.000 0.511 222 I N 2.962 123.550 120.570 0.030 0.000 2.264 222 I HA -0.251 3.919 4.170 0.001 0.000 0.248 222 I C 1.742 178.089 176.117 0.384 0.000 1.111 222 I CA 0.805 62.185 61.300 0.133 0.000 1.382 222 I CB -0.148 37.829 38.000 -0.038 0.000 1.060 222 I HN 0.374 nan 8.210 nan 0.000 0.418 223 F N 1.077 121.186 119.950 0.264 0.000 2.094 223 F HA -0.075 4.453 4.527 0.001 0.000 0.291 223 F C 2.133 178.081 175.800 0.246 0.000 1.109 223 F CA 1.590 59.760 58.000 0.283 0.000 1.221 223 F CB -0.214 38.941 39.000 0.259 0.000 1.014 223 F HN -0.175 nan 8.300 nan 0.000 0.473 224 L N -1.219 120.088 121.223 0.140 0.000 2.168 224 L HA 0.126 4.467 4.340 0.001 0.000 0.203 224 L C 2.591 179.500 176.870 0.066 0.000 1.078 224 L CA 1.069 55.910 54.840 0.002 0.000 0.780 224 L CB -1.547 40.561 42.059 0.081 0.000 0.939 224 L HN 0.259 nan 8.230 nan 0.000 0.451 225 G N 0.151 109.045 108.800 0.157 0.000 2.425 225 G HA2 -0.125 3.835 3.960 0.001 0.000 0.213 225 G HA3 -0.125 3.835 3.960 0.001 0.000 0.213 225 G C 1.596 176.690 174.900 0.324 0.000 1.201 225 G CA 0.667 45.889 45.100 0.203 0.000 0.799 225 G HN 0.069 nan 8.290 nan 0.000 0.534 226 V N 2.375 122.501 119.914 0.354 0.000 2.277 226 V HA -0.194 3.926 4.120 0.001 0.000 0.253 226 V C 0.404 176.671 176.094 0.288 0.000 1.067 226 V CA 2.563 65.129 62.300 0.442 0.000 1.047 226 V CB -1.331 30.793 31.823 0.500 0.000 0.649 226 V HN 0.294 nan 8.190 nan 0.000 0.447 227 P HA -0.140 nan 4.420 nan 0.000 0.216 227 P C 1.565 178.914 177.300 0.081 0.000 1.153 227 P CA 1.576 64.629 63.100 -0.079 0.000 0.858 227 P CB -0.102 31.523 31.700 -0.125 0.000 0.789 228 F N -1.200 118.763 119.950 0.022 0.000 2.074 228 F HA -0.142 4.385 4.527 0.001 0.000 0.293 228 F C 2.696 178.540 175.800 0.073 0.000 1.116 228 F CA 0.875 58.909 58.000 0.057 0.000 1.212 228 F CB -1.596 37.467 39.000 0.104 0.000 0.998 228 F HN -0.002 nan 8.300 nan 0.000 0.471 229 C N 1.104 120.634 119.300 0.383 0.000 2.363 229 C HA -0.272 4.188 4.460 0.001 0.000 0.274 229 C C 2.866 177.906 174.990 0.082 0.000 1.183 229 C CA 1.489 60.656 59.018 0.248 0.000 1.771 229 C CB -1.308 26.629 27.740 0.328 0.000 2.059 229 C HN 0.450 nan 8.230 nan 0.000 0.455 230 I N 1.219 121.845 120.570 0.094 0.000 2.118 230 I HA -0.243 3.927 4.170 0.001 0.000 0.241 230 I C 2.867 178.759 176.117 -0.374 0.000 1.070 230 I CA 2.046 63.299 61.300 -0.079 0.000 1.327 230 I CB -0.854 37.066 38.000 -0.134 0.000 1.034 230 I HN 0.456 nan 8.210 nan 0.000 0.405 231 A N -0.188 122.479 122.820 -0.255 0.000 1.902 231 A HA -0.242 4.078 4.320 0.001 0.000 0.217 231 A C 2.504 180.066 177.584 -0.037 0.000 1.181 231 A CA 2.251 54.173 52.037 -0.192 0.000 0.623 231 A CB -0.841 18.180 19.000 0.036 0.000 0.818 231 A HN 0.424 nan 8.150 nan 0.000 0.443 232 S N -1.563 114.092 115.700 -0.075 0.000 2.353 232 S HA -0.195 4.275 4.470 0.001 0.000 0.222 232 S C 1.916 176.296 174.600 -0.367 0.000 1.035 232 S CA 1.800 59.906 58.200 -0.157 0.000 1.025 232 S CB -0.533 62.615 63.200 -0.086 0.000 0.902 232 S HN 0.609 nan 8.310 nan 0.000 0.440 233 Y N 1.420 121.440 120.300 -0.467 0.000 2.373 233 Y HA 0.195 4.746 4.550 0.001 0.000 0.293 233 Y C 2.587 178.043 175.900 -0.739 0.000 1.129 233 Y CA 0.612 58.302 58.100 -0.684 0.000 1.226 233 Y CB -0.621 37.291 38.460 -0.914 0.000 1.000 233 Y HN 0.376 nan 8.280 nan 0.000 0.549 234 A N -0.395 122.024 122.820 -0.668 0.000 1.930 234 A HA -0.139 4.181 4.320 0.001 0.000 0.217 234 A C 2.119 179.788 177.584 0.142 0.000 1.175 234 A CA 1.269 53.081 52.037 -0.375 0.000 0.627 234 A CB -0.889 17.759 19.000 -0.585 0.000 0.815 234 A HN 0.395 nan 8.150 nan 0.000 0.443 235 L N -0.585 120.761 121.223 0.204 0.000 2.017 235 L HA -0.123 4.217 4.340 0.001 0.000 0.208 235 L C 2.268 179.186 176.870 0.080 0.000 1.073 235 L CA 2.077 57.061 54.840 0.241 0.000 0.745 235 L CB -0.653 41.469 42.059 0.104 0.000 0.894 235 L HN 0.387 nan 8.230 nan 0.000 0.432 236 L N -1.089 120.101 121.223 -0.055 0.000 2.083 236 L HA -0.173 4.167 4.340 0.001 0.000 0.209 236 L C 2.242 179.144 176.870 0.053 0.000 1.083 236 L CA 2.367 57.173 54.840 -0.057 0.000 0.752 236 L CB -1.069 40.879 42.059 -0.185 0.000 0.899 236 L HN 0.320 nan 8.230 nan 0.000 0.433 237 T N -1.743 112.849 114.554 0.063 0.000 2.881 237 T HA -0.189 4.161 4.350 0.001 0.000 0.270 237 T C 1.586 176.320 174.700 0.056 0.000 1.068 237 T CA 1.810 63.989 62.100 0.133 0.000 1.131 237 T CB -0.460 68.456 68.868 0.080 0.000 0.871 237 T HN 0.539 nan 8.240 nan 0.000 0.479 238 H N -0.253 118.848 119.070 0.051 0.000 2.384 238 H HA 0.172 4.728 4.556 0.001 0.000 0.300 238 H C 1.899 177.203 175.328 -0.040 0.000 1.057 238 H CA 0.638 56.702 56.048 0.027 0.000 1.370 238 H CB -0.070 29.711 29.762 0.032 0.000 1.417 238 H HN 0.076 nan 8.280 nan 0.000 0.527 239 L N -0.151 121.083 121.223 0.017 0.000 1.961 239 L HA -0.175 4.165 4.340 0.001 0.000 0.210 239 L C 2.385 179.185 176.870 -0.116 0.000 1.072 239 L CA 1.236 55.981 54.840 -0.159 0.000 0.749 239 L CB -0.908 41.005 42.059 -0.245 0.000 0.889 239 L HN 0.145 nan 8.230 nan 0.000 0.432 240 V N -0.168 119.682 119.914 -0.107 0.000 2.324 240 V HA -0.354 3.767 4.120 0.001 0.000 0.250 240 V C 2.695 178.708 176.094 -0.136 0.000 1.060 240 V CA 1.728 63.922 62.300 -0.177 0.000 1.042 240 V CB -1.377 30.276 31.823 -0.283 0.000 0.650 240 V HN 0.539 nan 8.190 nan 0.000 0.450 241 A N -0.244 122.542 122.820 -0.057 0.000 1.865 241 A HA -0.325 3.996 4.320 0.001 0.000 0.217 241 A C 2.127 179.722 177.584 0.018 0.000 1.191 241 A CA 2.433 54.455 52.037 -0.026 0.000 0.623 241 A CB -0.970 18.030 19.000 -0.000 0.000 0.826 241 A HN 0.750 nan 8.150 nan 0.000 0.444 242 H N 0.100 119.148 119.070 -0.037 0.000 2.289 242 H HA -0.225 4.332 4.556 0.001 0.000 0.296 242 H C 2.007 177.359 175.328 0.040 0.000 1.091 242 H CA 2.534 58.582 56.048 0.001 0.000 1.274 242 H CB -0.308 29.427 29.762 -0.046 0.000 1.364 242 H HN 0.631 nan 8.280 nan 0.000 0.490 243 E N -0.284 119.890 120.200 -0.044 0.000 2.038 243 E HA -0.172 4.179 4.350 0.001 0.000 0.195 243 E C 1.987 178.525 176.600 -0.103 0.000 1.000 243 E CA 1.989 58.341 56.400 -0.080 0.000 0.803 243 E CB -0.714 28.914 29.700 -0.120 0.000 0.750 243 E HN 0.565 nan 8.360 nan 0.000 0.448 244 C N 0.319 119.547 119.300 -0.120 0.000 2.491 244 C HA 0.300 4.760 4.460 0.001 0.000 0.277 244 C C 1.604 176.528 174.990 -0.109 0.000 1.455 244 C CA 0.478 59.419 59.018 -0.130 0.000 1.758 244 C CB -1.415 26.230 27.740 -0.158 0.000 1.745 244 C HN 0.775 nan 8.230 nan 0.000 0.558 245 G N 0.396 109.144 108.800 -0.087 0.000 2.198 245 G HA2 -0.186 3.774 3.960 0.001 0.000 0.257 245 G HA3 -0.186 3.774 3.960 0.001 0.000 0.257 245 G C -0.271 174.606 174.900 -0.039 0.000 1.042 245 G CA -0.010 45.053 45.100 -0.062 0.000 0.791 245 G HN 0.325 nan 8.290 nan 0.000 0.502 246 L N -0.751 120.454 121.223 -0.031 0.000 2.421 246 L HA 0.750 5.090 4.340 0.001 0.000 0.267 246 L C 0.873 177.753 176.870 0.016 0.000 1.036 246 L CA -1.148 53.681 54.840 -0.018 0.000 0.829 246 L CB 0.378 42.416 42.059 -0.034 0.000 1.437 246 L HN 0.339 nan 8.230 nan 0.000 0.488 247 E N -1.034 119.180 120.200 0.023 0.000 2.239 247 E HA 0.469 4.820 4.350 0.001 0.000 0.261 247 E C -1.321 175.290 176.600 0.018 0.000 1.016 247 E CA -0.852 55.569 56.400 0.036 0.000 0.882 247 E CB 2.386 32.113 29.700 0.044 0.000 1.190 247 E HN 0.194 nan 8.360 nan 0.000 0.415 248 V N 1.143 121.054 119.914 -0.005 0.000 2.481 248 V HA 0.451 4.572 4.120 0.001 0.000 0.286 248 V C 0.389 176.485 176.094 0.004 0.000 1.042 248 V CA 0.323 62.584 62.300 -0.065 0.000 0.928 248 V CB 1.205 32.845 31.823 -0.304 0.000 0.986 248 V HN 0.805 nan 8.190 nan 0.000 0.462 249 G N 5.170 113.995 108.800 0.042 0.000 2.992 249 G HA2 0.390 4.350 3.960 0.001 0.000 0.201 249 G HA3 0.390 4.350 3.960 0.001 0.000 0.201 249 G C -0.140 174.814 174.900 0.089 0.000 2.057 249 G CA 0.124 45.272 45.100 0.080 0.000 0.800 249 G HN 0.760 nan 8.290 nan 0.000 0.700 250 E N -1.186 119.082 120.200 0.113 0.000 2.343 250 E HA 0.564 4.914 4.350 0.001 0.000 0.270 250 E C -1.878 174.842 176.600 0.199 0.000 0.895 250 E CA -0.953 55.533 56.400 0.143 0.000 0.767 250 E CB 2.639 32.396 29.700 0.095 0.000 1.248 250 E HN 0.178 nan 8.360 nan 0.000 0.440 251 F N 2.109 122.121 119.950 0.103 0.000 2.420 251 F HA 0.540 5.068 4.527 0.001 0.000 0.342 251 F C -1.173 174.706 175.800 0.131 0.000 1.113 251 F CA -1.337 56.721 58.000 0.096 0.000 1.059 251 F CB 0.781 39.834 39.000 0.088 0.000 1.128 251 F HN 0.422 nan 8.300 nan 0.000 0.475 252 I N 6.299 126.469 120.570 -0.666 0.000 2.410 252 I HA 0.213 4.383 4.170 0.001 0.000 0.286 252 I C -0.941 174.712 176.117 -0.773 0.000 1.009 252 I CA -0.454 60.507 61.300 -0.566 0.000 1.111 252 I CB 1.466 39.295 38.000 -0.285 0.000 1.262 252 I HN 0.606 nan 8.210 nan 0.000 0.443 253 H N 5.167 123.776 119.070 -0.769 0.000 2.623 253 H HA 0.404 4.961 4.556 0.001 0.000 0.299 253 H C -0.759 174.230 175.328 -0.564 0.000 1.052 253 H CA -0.464 55.173 56.048 -0.685 0.000 1.231 253 H CB 0.859 30.360 29.762 -0.434 0.000 1.389 253 H HN 0.503 nan 8.280 nan 0.000 0.469 254 T N 5.586 119.918 114.554 -0.369 0.000 2.837 254 T HA 0.241 4.591 4.350 0.001 0.000 0.285 254 T C -0.634 173.677 174.700 -0.649 0.000 0.984 254 T CA -0.305 61.579 62.100 -0.359 0.000 1.049 254 T CB 0.475 69.236 68.868 -0.179 0.000 0.947 254 T HN 0.278 nan 8.240 nan 0.000 0.472 255 F N 0.572 120.347 119.950 -0.291 0.000 2.492 255 F HA 0.633 5.161 4.527 0.001 0.000 0.327 255 F C 1.136 176.705 175.800 -0.386 0.000 1.079 255 F CA -0.720 57.083 58.000 -0.329 0.000 0.967 255 F CB 1.648 40.529 39.000 -0.199 0.000 1.169 255 F HN 0.697 nan 8.300 nan 0.000 0.472 256 G N -0.077 108.644 108.800 -0.132 0.000 2.593 256 G HA2 -0.004 3.956 3.960 0.001 0.000 0.212 256 G HA3 -0.004 3.956 3.960 0.001 0.000 0.212 256 G C -0.618 174.449 174.900 0.279 0.000 1.934 256 G CA 0.050 45.136 45.100 -0.023 0.000 0.861 256 G HN 0.495 nan 8.290 nan 0.000 0.629 257 D N 1.692 122.306 120.400 0.357 0.000 2.441 257 D HA 0.515 5.155 4.640 0.001 0.000 0.221 257 D C -0.106 176.339 176.300 0.242 0.000 1.156 257 D CA -0.295 53.914 54.000 0.350 0.000 0.896 257 D CB 0.616 41.597 40.800 0.301 0.000 1.028 257 D HN 0.287 nan 8.370 nan 0.000 0.509 258 A N 5.240 128.117 122.820 0.094 0.000 2.274 258 A HA 0.536 4.857 4.320 0.001 0.000 0.309 258 A C -0.179 177.350 177.584 -0.091 0.000 1.226 258 A CA -0.532 51.403 52.037 -0.171 0.000 0.853 258 A CB 0.459 19.183 19.000 -0.460 0.000 1.146 258 A HN 0.741 nan 8.150 nan 0.000 0.518 259 H N 0.660 119.651 119.070 -0.132 0.000 2.949 259 H HA 0.757 5.314 4.556 0.001 0.000 0.356 259 H C -2.014 173.224 175.328 -0.149 0.000 1.212 259 H CA -1.212 54.740 56.048 -0.160 0.000 1.136 259 H CB 1.616 31.231 29.762 -0.245 0.000 1.869 259 H HN 0.576 nan 8.280 nan 0.000 0.556 260 L N 1.793 123.028 121.223 0.020 0.000 2.406 260 L HA 0.313 4.653 4.340 0.001 0.000 0.270 260 L C -1.489 175.374 176.870 -0.012 0.000 0.982 260 L CA -0.578 54.276 54.840 0.022 0.000 0.843 260 L CB 0.939 42.991 42.059 -0.012 0.000 1.225 260 L HN 0.493 nan 8.230 nan 0.000 0.412 261 Y N 3.790 124.104 120.300 0.023 0.000 2.610 261 Y HA 0.024 4.575 4.550 0.001 0.000 0.332 261 Y C 1.634 177.473 175.900 -0.103 0.000 1.201 261 Y CA 0.822 58.845 58.100 -0.128 0.000 1.465 261 Y CB 0.900 39.094 38.460 -0.444 0.000 1.283 261 Y HN 0.575 nan 8.280 nan 0.000 0.563 262 V N 0.280 120.291 119.914 0.161 0.000 2.546 262 V HA -0.326 3.794 4.120 0.001 0.000 0.254 262 V C 1.527 177.673 176.094 0.086 0.000 1.076 262 V CA 2.118 64.513 62.300 0.158 0.000 1.087 262 V CB -0.496 31.498 31.823 0.285 0.000 0.674 262 V HN 0.941 nan 8.190 nan 0.000 0.470 263 N N -0.192 118.550 118.700 0.070 0.000 2.449 263 N HA -0.075 4.665 4.740 0.001 0.000 0.191 263 N C 1.216 176.859 175.510 0.221 0.000 1.161 263 N CA 1.101 54.211 53.050 0.099 0.000 0.863 263 N CB -0.892 37.650 38.487 0.092 0.000 0.980 263 N HN 0.819 nan 8.380 nan 0.000 0.458 264 H N -0.643 118.431 119.070 0.006 0.000 2.893 264 H HA 0.302 4.858 4.556 0.001 0.000 0.270 264 H C 1.524 176.696 175.328 -0.259 0.000 1.095 264 H CA -0.433 55.531 56.048 -0.140 0.000 1.186 264 H CB 0.872 30.601 29.762 -0.054 0.000 1.562 264 H HN -0.005 nan 8.280 nan 0.000 0.536 265 L N 0.799 121.985 121.223 -0.062 0.000 1.978 265 L HA -0.260 4.081 4.340 0.001 0.000 0.218 265 L C 2.060 178.840 176.870 -0.150 0.000 1.075 265 L CA 1.471 56.223 54.840 -0.146 0.000 0.767 265 L CB -0.267 41.699 42.059 -0.156 0.000 0.890 265 L HN 0.317 nan 8.230 nan 0.000 0.434 266 D N -0.462 119.872 120.400 -0.110 0.000 2.092 266 D HA -0.216 4.425 4.640 0.001 0.000 0.193 266 D C 2.300 178.519 176.300 -0.136 0.000 0.994 266 D CA 1.446 55.388 54.000 -0.097 0.000 0.828 266 D CB -0.198 40.568 40.800 -0.057 0.000 0.963 266 D HN 0.368 nan 8.370 nan 0.000 0.450 267 Q N 0.091 119.767 119.800 -0.207 0.000 2.135 267 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 267 Q C 2.126 177.915 176.000 -0.352 0.000 0.981 267 Q CA 0.692 56.323 55.803 -0.287 0.000 0.856 267 Q CB -0.163 28.311 28.738 -0.439 0.000 0.902 267 Q HN 0.256 nan 8.270 nan 0.000 0.425 268 I N 0.618 120.913 120.570 -0.458 0.000 2.353 268 I HA -0.206 3.964 4.170 0.001 0.000 0.248 268 I C 1.477 177.529 176.117 -0.108 0.000 1.119 268 I CA 1.475 62.619 61.300 -0.260 0.000 1.417 268 I CB -0.065 37.810 38.000 -0.207 0.000 1.078 268 I HN 0.040 nan 8.210 nan 0.000 0.421 269 K N 0.066 120.393 120.400 -0.122 0.000 2.057 269 K HA -0.244 4.076 4.320 0.001 0.000 0.207 269 K C 2.083 178.649 176.600 -0.057 0.000 1.049 269 K CA 1.685 57.922 56.287 -0.082 0.000 0.931 269 K CB -0.319 32.132 32.500 -0.082 0.000 0.714 269 K HN 0.454 nan 8.250 nan 0.000 0.440 270 E N 1.393 121.558 120.200 -0.058 0.000 2.097 270 E HA -0.306 4.045 4.350 0.001 0.000 0.196 270 E C 2.145 178.734 176.600 -0.019 0.000 1.000 270 E CA 1.475 57.857 56.400 -0.030 0.000 0.804 270 E CB 0.060 29.748 29.700 -0.021 0.000 0.740 270 E HN 0.300 nan 8.360 nan 0.000 0.454 271 Q N 0.075 119.878 119.800 0.005 0.000 2.172 271 Q HA -0.074 4.267 4.340 0.001 0.000 0.200 271 Q C 2.176 178.160 176.000 -0.025 0.000 0.964 271 Q CA 0.607 56.423 55.803 0.021 0.000 0.855 271 Q CB 0.058 28.890 28.738 0.158 0.000 0.918 271 Q HN 0.379 nan 8.270 nan 0.000 0.444 272 L N 0.941 122.153 121.223 -0.020 0.000 2.633 272 L HA -0.049 4.292 4.340 0.001 0.000 0.235 272 L C 1.807 178.650 176.870 -0.045 0.000 1.163 272 L CA 0.762 55.582 54.840 -0.033 0.000 0.859 272 L CB -0.092 41.943 42.059 -0.040 0.000 0.973 272 L HN 0.247 nan 8.230 nan 0.000 0.451 273 S N -1.645 114.022 115.700 -0.055 0.000 2.597 273 S HA 0.162 4.632 4.470 0.001 0.000 0.224 273 S C 0.715 175.270 174.600 -0.076 0.000 0.955 273 S CA -0.550 57.622 58.200 -0.047 0.000 0.933 273 S CB 0.153 63.337 63.200 -0.028 0.000 0.788 273 S HN 0.229 nan 8.310 nan 0.000 0.488 274 R N 0.954 121.361 120.500 -0.154 0.000 2.643 274 R HA 0.599 4.940 4.340 0.001 0.000 0.272 274 R C -0.788 175.417 176.300 -0.159 0.000 0.995 274 R CA -0.145 55.771 56.100 -0.307 0.000 1.032 274 R CB 1.307 31.164 30.300 -0.737 0.000 1.126 274 R HN 0.102 nan 8.270 nan 0.000 0.505 275 T N 4.246 118.760 114.554 -0.066 0.000 2.893 275 T HA 0.278 4.629 4.350 0.001 0.000 0.324 275 T C -2.378 172.402 174.700 0.134 0.000 1.082 275 T CA -1.434 60.699 62.100 0.055 0.000 0.983 275 T CB 1.037 69.965 68.868 0.099 0.000 1.005 275 T HN 0.443 nan 8.240 nan 0.000 0.475 276 P HA -0.006 nan 4.420 nan 0.000 0.263 276 P C -0.080 177.315 177.300 0.158 0.000 1.168 276 P CA 0.067 63.255 63.100 0.146 0.000 0.759 276 P CB 1.058 32.829 31.700 0.118 0.000 0.782 277 R N 3.020 123.622 120.500 0.170 0.000 2.606 277 R HA 0.512 4.853 4.340 0.001 0.000 0.249 277 R C -2.086 174.271 176.300 0.094 0.000 1.127 277 R CA -1.999 54.168 56.100 0.112 0.000 1.133 277 R CB -0.671 29.674 30.300 0.074 0.000 1.243 277 R HN 0.329 nan 8.270 nan 0.000 0.558 278 P HA -0.012 nan 4.420 nan 0.000 0.265 278 P C -0.945 176.406 177.300 0.084 0.000 1.193 278 P CA 0.308 63.450 63.100 0.070 0.000 0.765 278 P CB 0.598 32.328 31.700 0.051 0.000 0.823 279 A N 5.752 128.628 122.820 0.092 0.000 2.445 279 A HA 0.393 4.714 4.320 0.001 0.000 0.242 279 A C -1.752 175.891 177.584 0.099 0.000 1.075 279 A CA -0.881 51.220 52.037 0.105 0.000 0.777 279 A CB -0.948 18.109 19.000 0.096 0.000 1.013 279 A HN 0.429 nan 8.150 nan 0.000 0.493 280 P HA 0.303 nan 4.420 nan 0.000 0.282 280 P C -0.341 176.969 177.300 0.017 0.000 1.286 280 P CA -0.016 63.121 63.100 0.062 0.000 0.777 280 P CB 0.517 32.228 31.700 0.018 0.000 1.184 281 T N 0.246 114.758 114.554 -0.069 0.000 2.921 281 T HA 0.379 4.730 4.350 0.001 0.000 0.297 281 T C -0.587 173.971 174.700 -0.235 0.000 1.013 281 T CA -0.335 61.714 62.100 -0.085 0.000 0.990 281 T CB 0.861 69.705 68.868 -0.040 0.000 1.023 281 T HN 0.163 nan 8.240 nan 0.000 0.447 282 L N 3.333 124.370 121.223 -0.309 0.000 2.326 282 L HA 0.514 4.854 4.340 0.001 0.000 0.278 282 L C 0.008 176.713 176.870 -0.275 0.000 1.092 282 L CA 0.119 54.675 54.840 -0.473 0.000 0.810 282 L CB 1.070 42.674 42.059 -0.758 0.000 1.153 282 L HN 0.593 nan 8.230 nan 0.000 0.439 283 Q N 5.122 124.784 119.800 -0.230 0.000 2.303 283 Q HA 0.364 4.705 4.340 0.001 0.000 0.267 283 Q C -1.886 174.038 176.000 -0.127 0.000 1.011 283 Q CA -0.778 54.942 55.803 -0.138 0.000 0.740 283 Q CB 1.221 29.898 28.738 -0.101 0.000 1.250 283 Q HN 0.480 nan 8.270 nan 0.000 0.458 284 L N 2.870 124.012 121.223 -0.134 0.000 2.343 284 L HA 0.370 4.710 4.340 0.001 0.000 0.275 284 L C 0.523 177.333 176.870 -0.100 0.000 1.056 284 L CA -0.435 54.325 54.840 -0.134 0.000 0.804 284 L CB 0.958 42.806 42.059 -0.352 0.000 1.203 284 L HN 0.690 nan 8.230 nan 0.000 0.440 285 N N 3.768 122.449 118.700 -0.032 0.000 2.440 285 N HA 0.033 4.773 4.740 0.001 0.000 0.265 285 N C -1.911 173.584 175.510 -0.025 0.000 1.239 285 N CA -0.897 52.109 53.050 -0.074 0.000 0.909 285 N CB 1.285 39.646 38.487 -0.210 0.000 1.066 285 N HN 0.302 nan 8.380 nan 0.000 0.474 286 P HA 0.076 nan 4.420 nan 0.000 0.231 286 P C 0.212 177.514 177.300 0.004 0.000 1.168 286 P CA 0.525 63.670 63.100 0.075 0.000 0.779 286 P CB 0.499 32.241 31.700 0.071 0.000 0.844 287 D N -0.518 119.868 120.400 -0.023 0.000 2.194 287 D HA -0.017 4.623 4.640 0.001 0.000 0.204 287 D C 0.760 177.041 176.300 -0.031 0.000 0.964 287 D CA 1.035 55.028 54.000 -0.012 0.000 0.846 287 D CB -0.056 40.731 40.800 -0.021 0.000 0.962 287 D HN 0.188 nan 8.370 nan 0.000 0.490 288 K N 0.185 120.522 120.400 -0.105 0.000 2.118 288 K HA 0.213 4.533 4.320 0.001 0.000 0.267 288 K C 0.491 177.112 176.600 0.036 0.000 0.991 288 K CA -0.312 55.937 56.287 -0.063 0.000 0.916 288 K CB 1.421 33.695 32.500 -0.377 0.000 1.041 288 K HN 0.123 nan 8.250 nan 0.000 0.455 289 H N -0.309 118.927 119.070 0.276 0.000 3.583 289 H HA -0.006 4.551 4.556 0.001 0.000 0.251 289 H C -0.513 174.920 175.328 0.176 0.000 1.060 289 H CA -0.032 56.127 56.048 0.185 0.000 1.159 289 H CB 0.899 30.655 29.762 -0.009 0.000 1.496 289 H HN 0.606 nan 8.280 nan 0.000 0.540 290 D N 2.549 123.129 120.400 0.300 0.000 2.374 290 D HA 0.032 4.672 4.640 0.001 0.000 0.240 290 D C 1.693 178.159 176.300 0.276 0.000 1.229 290 D CA -0.305 53.815 54.000 0.200 0.000 0.895 290 D CB 0.235 41.153 40.800 0.196 0.000 1.046 290 D HN 0.370 nan 8.370 nan 0.000 0.498 291 I N 0.272 120.847 120.570 0.009 0.000 2.567 291 I HA -0.154 4.016 4.170 0.001 0.000 0.257 291 I C 0.946 177.116 176.117 0.089 0.000 1.184 291 I CA 0.815 62.052 61.300 -0.104 0.000 1.451 291 I CB -0.380 37.369 38.000 -0.418 0.000 1.089 291 I HN 0.115 nan 8.210 nan 0.000 0.441 292 F N 1.313 121.378 119.950 0.192 0.000 2.451 292 F HA -0.054 4.474 4.527 0.001 0.000 0.299 292 F C 1.928 177.821 175.800 0.155 0.000 1.101 292 F CA 0.942 59.046 58.000 0.174 0.000 1.436 292 F CB -0.627 38.434 39.000 0.101 0.000 1.074 292 F HN 0.235 nan 8.300 nan 0.000 0.553 293 D N -1.206 119.403 120.400 0.348 0.000 2.424 293 D HA 0.016 4.657 4.640 0.001 0.000 0.220 293 D C -0.031 176.417 176.300 0.247 0.000 1.150 293 D CA -0.020 54.115 54.000 0.224 0.000 0.831 293 D CB 0.109 40.998 40.800 0.148 0.000 0.981 293 D HN -0.042 nan 8.370 nan 0.000 0.500 294 F N 1.157 121.195 119.950 0.148 0.000 2.450 294 F HA 0.197 4.724 4.527 0.001 0.000 0.339 294 F C 0.904 176.795 175.800 0.152 0.000 1.146 294 F CA 0.023 58.088 58.000 0.108 0.000 1.267 294 F CB 0.862 39.898 39.000 0.059 0.000 1.178 294 F HN -0.161 nan 8.300 nan 0.000 0.585 295 D N 1.010 121.490 120.400 0.134 0.000 2.523 295 D HA 0.278 4.918 4.640 0.001 0.000 0.236 295 D C 0.882 177.242 176.300 0.101 0.000 1.094 295 D CA -0.475 53.613 54.000 0.146 0.000 0.942 295 D CB 1.277 42.131 40.800 0.091 0.000 1.447 295 D HN 0.287 nan 8.370 nan 0.000 0.479 296 M N 0.983 120.644 119.600 0.100 0.000 2.128 296 M HA -0.215 4.266 4.480 0.001 0.000 0.253 296 M C 1.361 177.677 176.300 0.028 0.000 1.079 296 M CA 1.809 57.141 55.300 0.053 0.000 1.082 296 M CB -0.846 31.803 32.600 0.081 0.000 1.335 296 M HN 0.482 nan 8.290 nan 0.000 0.401 297 K N -0.164 120.243 120.400 0.012 0.000 2.439 297 K HA -0.096 4.225 4.320 0.001 0.000 0.197 297 K C 0.977 177.550 176.600 -0.046 0.000 1.041 297 K CA 0.631 56.907 56.287 -0.018 0.000 0.970 297 K CB -0.034 32.449 32.500 -0.029 0.000 0.773 297 K HN 0.338 nan 8.250 nan 0.000 0.479 298 D N 0.403 120.765 120.400 -0.063 0.000 2.340 298 D HA 0.057 4.698 4.640 0.001 0.000 0.220 298 D C 0.092 176.432 176.300 0.067 0.000 1.039 298 D CA 0.631 54.560 54.000 -0.119 0.000 0.866 298 D CB 0.283 40.763 40.800 -0.534 0.000 0.913 298 D HN 0.183 nan 8.370 nan 0.000 0.523 299 I N 0.543 121.150 120.570 0.063 0.000 2.447 299 I HA 0.272 4.442 4.170 0.001 0.000 0.287 299 I C -0.119 176.002 176.117 0.008 0.000 1.023 299 I CA -0.723 60.603 61.300 0.043 0.000 1.083 299 I CB 2.157 40.183 38.000 0.042 0.000 1.245 299 I HN -0.426 nan 8.210 nan 0.000 0.434 300 K N 6.559 126.930 120.400 -0.049 0.000 2.397 300 K HA 0.540 4.860 4.320 0.001 0.000 0.253 300 K C -1.592 174.903 176.600 -0.175 0.000 0.932 300 K CA -0.657 55.587 56.287 -0.072 0.000 0.795 300 K CB 2.145 34.605 32.500 -0.065 0.000 1.159 300 K HN 0.541 nan 8.250 nan 0.000 0.424 301 L N 7.087 128.180 121.223 -0.216 0.000 2.265 301 L HA 0.423 4.764 4.340 0.001 0.000 0.289 301 L C -1.095 175.645 176.870 -0.218 0.000 1.033 301 L CA -0.692 53.911 54.840 -0.396 0.000 0.814 301 L CB 0.655 42.303 42.059 -0.684 0.000 1.203 301 L HN 0.635 nan 8.230 nan 0.000 0.423 302 L N 5.115 126.232 121.223 -0.177 0.000 2.331 302 L HA 0.474 4.815 4.340 0.001 0.000 0.275 302 L C 0.275 177.123 176.870 -0.037 0.000 1.022 302 L CA -0.914 53.876 54.840 -0.083 0.000 0.812 302 L CB 1.194 43.213 42.059 -0.067 0.000 1.257 302 L HN 0.644 nan 8.230 nan 0.000 0.435 303 N N 0.678 119.379 118.700 0.001 0.000 2.758 303 N HA -0.269 4.472 4.740 0.001 0.000 0.248 303 N C -0.928 174.634 175.510 0.088 0.000 1.076 303 N CA 0.668 53.733 53.050 0.026 0.000 0.696 303 N CB -1.575 36.923 38.487 0.018 0.000 0.979 303 N HN 0.556 nan 8.380 nan 0.000 0.550 304 Y N 1.599 121.854 120.300 -0.074 0.000 2.650 304 Y HA 0.346 4.896 4.550 0.001 0.000 0.343 304 Y C -0.064 175.807 175.900 -0.047 0.000 1.078 304 Y CA -1.587 56.471 58.100 -0.070 0.000 1.356 304 Y CB 0.247 38.645 38.460 -0.103 0.000 1.204 304 Y HN 0.052 nan 8.280 nan 0.000 0.508 305 D N 8.612 128.880 120.400 -0.219 0.000 2.479 305 D HA 0.324 4.965 4.640 0.001 0.000 0.247 305 D C -2.943 173.146 176.300 -0.352 0.000 1.119 305 D CA -2.122 51.718 54.000 -0.266 0.000 0.922 305 D CB 1.034 41.752 40.800 -0.135 0.000 1.014 305 D HN 0.244 nan 8.370 nan 0.000 0.510 306 P HA 0.299 nan 4.420 nan 0.000 0.289 306 P C -0.730 176.456 177.300 -0.190 0.000 1.300 306 P CA -0.617 62.277 63.100 -0.344 0.000 0.828 306 P CB 1.156 32.529 31.700 -0.545 0.000 1.235 307 Y N -0.154 120.078 120.300 -0.113 0.000 2.326 307 Y HA 0.279 4.830 4.550 0.001 0.000 0.324 307 Y C -1.260 174.614 175.900 -0.043 0.000 1.291 307 Y CA -1.664 56.405 58.100 -0.052 0.000 1.348 307 Y CB -0.464 37.992 38.460 -0.008 0.000 1.294 307 Y HN 0.290 nan 8.280 nan 0.000 0.525 308 P HA 0.044 nan 4.420 nan 0.000 0.271 308 P C -1.192 176.169 177.300 0.102 0.000 1.238 308 P CA -0.225 62.924 63.100 0.081 0.000 0.794 308 P CB 0.442 32.188 31.700 0.076 0.000 0.959 309 A N 1.939 124.805 122.820 0.077 0.000 2.409 309 A HA 0.364 4.684 4.320 0.001 0.000 0.262 309 A C 0.450 178.097 177.584 0.105 0.000 1.113 309 A CA -0.505 51.583 52.037 0.085 0.000 0.790 309 A CB -0.601 18.441 19.000 0.070 0.000 1.046 309 A HN 0.435 nan 8.150 nan 0.000 0.496 310 I N 3.167 123.820 120.570 0.138 0.000 2.325 310 I HA 0.178 4.349 4.170 0.001 0.000 0.291 310 I C 0.552 176.790 176.117 0.202 0.000 1.019 310 I CA -0.516 60.897 61.300 0.188 0.000 1.302 310 I CB 1.063 39.243 38.000 0.299 0.000 1.401 310 I HN 0.525 nan 8.210 nan 0.000 0.485 311 K N 6.074 126.562 120.400 0.146 0.000 2.276 311 K HA 0.689 5.009 4.320 0.001 0.000 0.283 311 K C -0.978 175.703 176.600 0.136 0.000 1.044 311 K CA -0.144 56.218 56.287 0.126 0.000 0.944 311 K CB 1.392 33.942 32.500 0.082 0.000 1.012 311 K HN 0.761 nan 8.250 nan 0.000 0.472 312 A N 5.885 128.789 122.820 0.140 0.000 2.488 312 A HA 0.534 4.855 4.320 0.001 0.000 0.298 312 A C -2.677 174.937 177.584 0.050 0.000 1.044 312 A CA -1.301 50.775 52.037 0.064 0.000 0.693 312 A CB 1.243 20.254 19.000 0.019 0.000 1.272 312 A HN 0.579 nan 8.150 nan 0.000 0.402 313 P HA 0.302 nan 4.420 nan 0.000 0.271 313 P C 0.086 177.497 177.300 0.186 0.000 1.216 313 P CA -0.006 63.171 63.100 0.127 0.000 0.776 313 P CB 1.002 32.775 31.700 0.121 0.000 0.881 314 V N 0.164 120.137 119.914 0.098 0.000 2.397 314 V HA 0.391 4.511 4.120 0.001 0.000 0.262 314 V C 0.923 177.007 176.094 -0.017 0.000 1.047 314 V CA -0.539 61.794 62.300 0.056 0.000 1.003 314 V CB -0.357 31.478 31.823 0.019 0.000 1.037 314 V HN 0.618 nan 8.190 nan 0.000 0.480 315 A N 5.195 127.935 122.820 -0.135 0.000 3.118 315 A HA 0.619 4.940 4.320 0.001 0.000 0.256 315 A C 0.643 178.085 177.584 -0.238 0.000 1.667 315 A CA -0.064 51.825 52.037 -0.247 0.000 1.338 315 A CB -1.029 17.663 19.000 -0.513 0.000 1.127 315 A HN 1.613 nan 8.150 nan 0.000 0.634 316 V N 0.000 119.839 119.914 -0.125 0.000 2.409 316 V HA 0.000 4.121 4.120 0.001 0.000 0.244 316 V CA 0.000 62.234 62.300 -0.109 0.000 1.235 316 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556