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 1sxh_1_A DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATXY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNXLGKQVDG IIFXSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE XALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STXVRPQLTS VVQPXYDIGA VAXRLLTKYX DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.694 174.700 -0.010 0.000 1.109 60 T CA 0.000 62.114 62.100 0.023 0.000 1.349 60 T CB 0.000 68.884 68.868 0.026 0.000 0.612 61 T N 2.943 117.486 114.554 -0.018 0.000 2.848 61 T HA 0.733 5.085 4.350 0.004 0.000 0.285 61 T C -0.594 174.026 174.700 -0.135 0.000 0.995 61 T CA -0.691 61.324 62.100 -0.142 0.000 0.970 61 T CB 1.451 70.117 68.868 -0.337 0.000 0.976 61 T HN 0.974 nan 8.240 nan 0.000 0.441 62 T N -0.401 114.066 114.554 -0.144 0.000 2.879 62 T HA 0.711 5.063 4.350 0.004 0.000 0.290 62 T C -0.140 174.492 174.700 -0.113 0.000 0.993 62 T CA -0.872 61.178 62.100 -0.083 0.000 0.975 62 T CB 0.905 69.752 68.868 -0.034 0.000 0.981 62 T HN 0.588 nan 8.240 nan 0.000 0.439 63 V N 0.460 120.323 119.914 -0.085 0.000 2.732 63 V HA 1.014 5.136 4.120 0.004 0.000 0.310 63 V C 0.470 176.551 176.094 -0.022 0.000 1.053 63 V CA -0.801 61.455 62.300 -0.073 0.000 0.957 63 V CB 1.382 33.164 31.823 -0.067 0.000 1.018 63 V HN 1.224 nan 8.190 nan 0.000 0.452 64 G N 1.531 110.321 108.800 -0.017 0.000 2.356 64 G HA2 0.611 4.573 3.960 0.004 0.000 0.322 64 G HA3 0.611 4.573 3.960 0.004 0.000 0.322 64 G C -1.014 173.893 174.900 0.012 0.000 1.125 64 G CA -0.639 44.459 45.100 -0.002 0.000 0.885 64 G HN 1.002 nan 8.290 nan 0.000 0.467 65 V N 3.436 123.355 119.914 0.008 0.000 2.487 65 V HA 0.526 4.648 4.120 0.004 0.000 0.298 65 V C 0.038 176.121 176.094 -0.018 0.000 1.028 65 V CA -0.684 61.618 62.300 0.004 0.000 0.860 65 V CB 1.263 33.090 31.823 0.006 0.000 0.991 65 V HN 0.788 nan 8.190 nan 0.000 0.427 66 I N 4.701 125.245 120.570 -0.044 0.000 2.447 66 I HA 0.721 4.894 4.170 0.004 0.000 0.287 66 I C -0.737 175.255 176.117 -0.209 0.000 1.023 66 I CA -0.632 60.609 61.300 -0.099 0.000 1.083 66 I CB 1.840 39.800 38.000 -0.067 0.000 1.245 66 I HN 0.482 nan 8.210 nan 0.000 0.434 67 I N 4.558 125.011 120.570 -0.195 0.000 2.648 67 I HA 0.614 4.786 4.170 0.004 0.000 0.304 67 I C -2.197 173.701 176.117 -0.365 0.000 1.009 67 I CA -2.602 58.522 61.300 -0.293 0.000 1.114 67 I CB 1.207 39.107 38.000 -0.167 0.000 1.293 67 I HN 0.361 nan 8.210 nan 0.000 0.449 68 P HA -0.120 nan 4.420 nan 0.000 0.208 68 P C 0.001 177.121 177.300 -0.301 0.000 1.200 68 P CA 1.198 64.020 63.100 -0.463 0.000 0.924 68 P CB 0.188 31.508 31.700 -0.633 0.000 0.774 69 D N -0.969 119.246 120.400 -0.309 0.000 2.454 69 D HA 0.136 4.778 4.640 0.004 0.000 0.225 69 D C 1.005 177.288 176.300 -0.029 0.000 1.081 69 D CA -0.606 53.328 54.000 -0.109 0.000 0.864 69 D CB -0.076 40.697 40.800 -0.044 0.000 1.040 69 D HN -0.189 nan 8.370 nan 0.000 0.517 70 I N 3.190 123.742 120.570 -0.030 0.000 2.367 70 I HA -0.248 3.924 4.170 0.004 0.000 0.256 70 I C 1.680 177.813 176.117 0.025 0.000 1.132 70 I CA 1.682 62.981 61.300 -0.001 0.000 1.397 70 I CB -0.209 37.787 38.000 -0.006 0.000 1.074 70 I HN 0.396 nan 8.210 nan 0.000 0.435 71 S N 0.528 116.247 115.700 0.031 0.000 2.348 71 S HA -0.076 4.396 4.470 0.004 0.000 0.219 71 S C 1.157 175.797 174.600 0.068 0.000 1.033 71 S CA 0.176 58.401 58.200 0.042 0.000 0.974 71 S CB -0.592 62.631 63.200 0.039 0.000 0.868 71 S HN 0.659 nan 8.310 nan 0.000 0.459 72 N N 2.004 120.763 118.700 0.099 0.000 2.142 72 N HA -0.093 4.649 4.740 0.004 0.000 0.282 72 N C 0.978 176.571 175.510 0.139 0.000 1.342 72 N CA 0.350 53.489 53.050 0.148 0.000 0.831 72 N CB 0.026 38.688 38.487 0.290 0.000 1.083 72 N HN 0.481 nan 8.380 nan 0.000 0.492 73 I N 3.399 124.031 120.570 0.104 0.000 2.567 73 I HA -0.247 3.925 4.170 0.004 0.000 0.257 73 I C 1.702 177.865 176.117 0.076 0.000 1.184 73 I CA 0.717 62.064 61.300 0.078 0.000 1.451 73 I CB -0.259 37.780 38.000 0.066 0.000 1.089 73 I HN 0.498 nan 8.210 nan 0.000 0.441 74 F N 0.781 120.689 119.950 -0.071 0.000 2.219 74 F HA -0.162 4.367 4.527 0.005 0.000 0.294 74 F C 2.125 177.812 175.800 -0.188 0.000 1.086 74 F CA 1.310 59.212 58.000 -0.165 0.000 1.330 74 F CB -0.218 38.608 39.000 -0.290 0.000 1.047 74 F HN -0.084 nan 8.300 nan 0.000 0.495 75 Y N 0.074 120.399 120.300 0.041 0.000 2.439 75 Y HA 0.056 4.608 4.550 0.003 0.000 0.292 75 Y C 2.398 178.229 175.900 -0.115 0.000 1.130 75 Y CA 0.789 58.849 58.100 -0.068 0.000 1.254 75 Y CB -1.003 37.455 38.460 -0.004 0.000 1.000 75 Y HN 0.167 nan 8.280 nan 0.000 0.554 76 A N 0.091 122.945 122.820 0.056 0.000 1.898 76 A HA -0.103 4.219 4.320 0.004 0.000 0.214 76 A C 2.040 179.597 177.584 -0.045 0.000 1.183 76 A CA 1.218 53.264 52.037 0.014 0.000 0.622 76 A CB -0.361 18.655 19.000 0.027 0.000 0.824 76 A HN 0.406 nan 8.150 nan 0.000 0.444 77 E N -0.260 119.883 120.200 -0.096 0.000 2.150 77 E HA -0.108 4.244 4.350 0.004 0.000 0.193 77 E C 1.942 178.448 176.600 -0.157 0.000 0.985 77 E CA 0.716 57.050 56.400 -0.110 0.000 0.814 77 E CB -0.187 29.442 29.700 -0.118 0.000 0.752 77 E HN 0.605 nan 8.360 nan 0.000 0.466 78 L N 0.574 121.638 121.223 -0.266 0.000 2.044 78 L HA -0.128 4.214 4.340 0.004 0.000 0.205 78 L C 2.477 179.281 176.870 -0.111 0.000 1.075 78 L CA 1.079 55.763 54.840 -0.260 0.000 0.747 78 L CB -0.273 41.544 42.059 -0.405 0.000 0.903 78 L HN 0.091 nan 8.230 nan 0.000 0.435 79 A N -0.373 122.408 122.820 -0.066 0.000 1.933 79 A HA -0.244 4.078 4.320 0.004 0.000 0.218 79 A C 2.390 179.966 177.584 -0.013 0.000 1.175 79 A CA 1.487 53.511 52.037 -0.021 0.000 0.628 79 A CB -0.595 18.403 19.000 -0.003 0.000 0.814 79 A HN 0.345 nan 8.150 nan 0.000 0.444 80 R N -0.252 120.236 120.500 -0.020 0.000 2.066 80 R HA -0.112 4.230 4.340 0.004 0.000 0.232 80 R C 2.349 178.653 176.300 0.007 0.000 1.131 80 R CA 1.750 57.847 56.100 -0.004 0.000 0.955 80 R CB -1.193 29.102 30.300 -0.009 0.000 0.851 80 R HN 0.466 nan 8.270 nan 0.000 0.432 81 G N 1.216 110.014 108.800 -0.003 0.000 2.440 81 G HA2 -0.230 3.732 3.960 0.004 0.000 0.218 81 G HA3 -0.230 3.732 3.960 0.004 0.000 0.218 81 G C 1.670 176.589 174.900 0.032 0.000 1.154 81 G CA 0.846 45.964 45.100 0.029 0.000 0.767 81 G HN 0.340 nan 8.290 nan 0.000 0.552 82 I N 0.135 120.709 120.570 0.006 0.000 2.394 82 I HA -0.097 4.075 4.170 0.004 0.000 0.251 82 I C 2.602 178.750 176.117 0.051 0.000 1.136 82 I CA 0.952 62.264 61.300 0.020 0.000 1.425 82 I CB -0.106 37.901 38.000 0.011 0.000 1.079 82 I HN 0.211 nan 8.210 nan 0.000 0.425 83 E N 0.546 120.772 120.200 0.043 0.000 2.285 83 E HA -0.224 4.128 4.350 0.004 0.000 0.194 83 E C 1.330 177.965 176.600 0.058 0.000 0.997 83 E CA 0.853 57.284 56.400 0.052 0.000 0.845 83 E CB 0.153 29.875 29.700 0.037 0.000 0.782 83 E HN 0.403 nan 8.360 nan 0.000 0.491 84 D N 0.039 120.474 120.400 0.059 0.000 2.162 84 D HA -0.028 4.614 4.640 0.004 0.000 0.203 84 D C 1.874 178.219 176.300 0.075 0.000 0.967 84 D CA 0.630 54.666 54.000 0.061 0.000 0.840 84 D CB 0.149 40.990 40.800 0.069 0.000 0.972 84 D HN 0.145 nan 8.370 nan 0.000 0.482 85 I N 0.188 120.818 120.570 0.100 0.000 2.353 85 I HA -0.134 4.038 4.170 0.004 0.000 0.248 85 I C 2.306 178.517 176.117 0.155 0.000 1.119 85 I CA 0.788 62.160 61.300 0.121 0.000 1.417 85 I CB -0.170 37.905 38.000 0.124 0.000 1.078 85 I HN 0.006 nan 8.210 nan 0.000 0.421 86 A N 0.063 122.972 122.820 0.150 0.000 1.972 86 A HA -0.085 4.237 4.320 0.004 0.000 0.219 86 A C 1.639 179.282 177.584 0.099 0.000 1.169 86 A CA 1.241 53.371 52.037 0.156 0.000 0.635 86 A CB -0.820 18.279 19.000 0.164 0.000 0.810 86 A HN 0.333 nan 8.150 nan 0.000 0.446 90 K N 0.094 120.482 120.400 -0.019 0.000 3.446 90 K HA -0.215 4.107 4.320 0.004 0.000 0.312 90 K C -0.538 176.196 176.600 0.224 0.000 1.329 90 K CA 0.863 57.199 56.287 0.081 0.000 0.935 90 K CB -1.868 30.680 32.500 0.081 0.000 1.281 90 K HN 0.577 nan 8.250 nan 0.000 0.457 91 Y N 0.424 120.789 120.300 0.107 0.000 2.314 91 Y HA 0.142 4.694 4.550 0.002 0.000 0.334 91 Y C 1.297 177.221 175.900 0.040 0.000 1.266 91 Y CA -0.789 57.343 58.100 0.052 0.000 1.391 91 Y CB 0.610 39.081 38.460 0.017 0.000 1.306 91 Y HN 0.037 nan 8.280 nan 0.000 0.558 92 N N 1.353 120.161 118.700 0.179 0.000 2.361 92 N HA 0.421 5.163 4.740 0.004 0.000 0.302 92 N C -1.545 174.009 175.510 0.074 0.000 1.074 92 N CA -0.400 52.712 53.050 0.102 0.000 0.850 92 N CB 0.908 39.433 38.487 0.063 0.000 1.228 92 N HN 0.451 nan 8.380 nan 0.000 0.491 93 I N 3.008 123.614 120.570 0.061 0.000 2.441 93 I HA 0.383 4.556 4.170 0.004 0.000 0.295 93 I C -0.379 175.752 176.117 0.023 0.000 0.994 93 I CA -0.770 60.555 61.300 0.043 0.000 1.144 93 I CB 1.547 39.576 38.000 0.049 0.000 1.314 93 I HN 0.411 nan 8.210 nan 0.000 0.445 94 I N 6.833 127.410 120.570 0.012 0.000 2.359 94 I HA 0.241 4.414 4.170 0.004 0.000 0.284 94 I C -0.797 175.321 176.117 0.001 0.000 1.018 94 I CA -0.597 60.705 61.300 0.004 0.000 1.173 94 I CB 1.490 39.487 38.000 -0.004 0.000 1.326 94 I HN 0.282 nan 8.210 nan 0.000 0.462 95 L N 6.070 127.293 121.223 0.001 0.000 2.295 95 L HA 0.553 4.895 4.340 0.004 0.000 0.285 95 L C -0.228 176.636 176.870 -0.010 0.000 1.035 95 L CA 0.253 55.090 54.840 -0.005 0.000 0.806 95 L CB 1.591 43.649 42.059 -0.001 0.000 1.214 95 L HN 0.469 nan 8.230 nan 0.000 0.426 96 S N 3.455 119.144 115.700 -0.019 0.000 2.668 96 S HA 0.408 4.880 4.470 0.004 0.000 0.277 96 S C -0.727 173.853 174.600 -0.033 0.000 1.170 96 S CA -0.749 57.439 58.200 -0.020 0.000 0.994 96 S CB 0.740 63.928 63.200 -0.019 0.000 1.051 96 S HN 0.740 nan 8.310 nan 0.000 0.484 97 N N 1.664 120.346 118.700 -0.030 0.000 2.381 97 N HA 0.250 4.993 4.740 0.004 0.000 0.241 97 N C 0.797 176.280 175.510 -0.045 0.000 1.279 97 N CA 0.521 53.543 53.050 -0.046 0.000 0.896 97 N CB 0.922 39.390 38.487 -0.031 0.000 1.118 97 N HN 0.392 nan 8.380 nan 0.000 0.438 98 S N 0.227 115.881 115.700 -0.076 0.000 2.524 98 S HA 0.053 4.525 4.470 0.004 0.000 0.222 98 S C -0.269 174.307 174.600 -0.041 0.000 1.040 98 S CA 0.196 58.360 58.200 -0.061 0.000 0.915 98 S CB -0.218 62.906 63.200 -0.126 0.000 0.831 98 S HN 0.823 nan 8.310 nan 0.000 0.492 99 D N 1.307 121.673 120.400 -0.056 0.000 2.983 99 D HA -0.244 4.398 4.640 0.004 0.000 0.225 99 D C 0.488 176.766 176.300 -0.035 0.000 1.174 99 D CA 1.302 55.281 54.000 -0.035 0.000 0.831 99 D CB -1.407 39.388 40.800 -0.009 0.000 1.104 99 D HN 0.502 nan 8.370 nan 0.000 0.421 100 Q N -1.956 117.803 119.800 -0.069 0.000 2.284 100 Q HA -0.383 3.959 4.340 0.004 0.000 0.205 100 Q C -0.574 175.423 176.000 -0.005 0.000 0.682 100 Q CA 1.809 57.579 55.803 -0.055 0.000 1.401 100 Q CB -1.306 27.409 28.738 -0.038 0.000 1.643 100 Q HN 0.819 nan 8.270 nan 0.000 0.717 101 N N -0.613 118.091 118.700 0.007 0.000 2.455 101 N HA 0.099 4.841 4.740 0.004 0.000 0.280 101 N C 0.334 175.873 175.510 0.047 0.000 1.055 101 N CA -0.229 52.835 53.050 0.024 0.000 0.961 101 N CB 1.146 39.642 38.487 0.015 0.000 1.121 101 N HN 0.139 nan 8.380 nan 0.000 0.476 102 Q N 0.649 120.481 119.800 0.054 0.000 2.515 102 Q HA -0.188 4.154 4.340 0.004 0.000 0.215 102 Q C -0.116 175.915 176.000 0.051 0.000 0.983 102 Q CA 1.110 56.955 55.803 0.069 0.000 0.905 102 Q CB 0.080 28.826 28.738 0.014 0.000 0.961 102 Q HN 0.752 nan 8.270 nan 0.000 0.503 103 D N -0.275 120.150 120.400 0.042 0.000 2.216 103 D HA -0.061 4.581 4.640 0.004 0.000 0.208 103 D C 1.502 177.855 176.300 0.088 0.000 0.960 103 D CA 0.707 54.728 54.000 0.035 0.000 0.861 103 D CB 0.307 41.106 40.800 -0.002 0.000 0.985 103 D HN -0.023 nan 8.370 nan 0.000 0.493 104 K N 0.837 121.295 120.400 0.097 0.000 2.296 104 K HA 0.037 4.359 4.320 0.004 0.000 0.200 104 K C 1.634 178.335 176.600 0.169 0.000 1.048 104 K CA 0.704 57.083 56.287 0.154 0.000 0.966 104 K CB 0.160 32.718 32.500 0.097 0.000 0.754 104 K HN 0.130 nan 8.250 nan 0.000 0.466 105 E N 0.126 120.426 120.200 0.167 0.000 1.999 105 E HA -0.153 4.200 4.350 0.004 0.000 0.194 105 E C 1.878 178.631 176.600 0.256 0.000 0.995 105 E CA 1.362 57.898 56.400 0.227 0.000 0.825 105 E CB -0.256 29.658 29.700 0.356 0.000 0.777 105 E HN 0.143 nan 8.360 nan 0.000 0.459 106 L N 0.674 122.059 121.223 0.270 0.000 2.043 106 L HA -0.264 4.078 4.340 0.004 0.000 0.212 106 L C 2.708 179.665 176.870 0.145 0.000 1.075 106 L CA 1.541 56.493 54.840 0.187 0.000 0.752 106 L CB -0.487 41.640 42.059 0.113 0.000 0.891 106 L HN 0.290 nan 8.230 nan 0.000 0.432 107 H N -0.272 118.836 119.070 0.063 0.000 2.421 107 H HA -0.155 4.403 4.556 0.004 0.000 0.298 107 H C 2.039 177.392 175.328 0.041 0.000 1.087 107 H CA 1.588 57.659 56.048 0.039 0.000 1.330 107 H CB 0.047 29.826 29.762 0.028 0.000 1.388 107 H HN 0.235 nan 8.280 nan 0.000 0.526 108 L N -0.475 120.707 121.223 -0.068 0.000 2.209 108 L HA -0.029 4.313 4.340 0.004 0.000 0.207 108 L C 2.344 179.186 176.870 -0.047 0.000 1.094 108 L CA 0.606 55.379 54.840 -0.113 0.000 0.790 108 L CB -0.174 41.879 42.059 -0.010 0.000 0.932 108 L HN 0.332 nan 8.230 nan 0.000 0.447 109 L N 0.184 121.424 121.223 0.029 0.000 2.353 109 L HA -0.217 4.125 4.340 0.004 0.000 0.220 109 L C 1.929 178.787 176.870 -0.019 0.000 1.133 109 L CA 1.286 56.142 54.840 0.027 0.000 0.798 109 L CB -0.111 41.972 42.059 0.040 0.000 0.922 109 L HN 0.334 nan 8.230 nan 0.000 0.445 110 N N -1.034 117.638 118.700 -0.046 0.000 2.436 110 N HA -0.057 4.685 4.740 0.004 0.000 0.178 110 N C 0.852 176.305 175.510 -0.096 0.000 1.026 110 N CA 0.094 53.110 53.050 -0.056 0.000 0.880 110 N CB 0.139 38.608 38.487 -0.030 0.000 1.061 110 N HN 0.217 nan 8.380 nan 0.000 0.434 114 G N 0.780 109.559 108.800 -0.035 0.000 2.956 114 G HA2 -0.019 3.943 3.960 0.004 0.000 0.207 114 G HA3 -0.019 3.943 3.960 0.004 0.000 0.207 114 G C 0.966 175.850 174.900 -0.026 0.000 1.162 114 G CA 0.340 45.423 45.100 -0.029 0.000 0.796 114 G HN 0.229 nan 8.290 nan 0.000 0.527 115 K N -0.406 119.977 120.400 -0.028 0.000 2.469 115 K HA 0.166 4.488 4.320 0.004 0.000 0.204 115 K C 0.268 176.854 176.600 -0.024 0.000 1.047 115 K CA -0.309 55.964 56.287 -0.024 0.000 1.072 115 K CB 0.817 33.302 32.500 -0.025 0.000 0.863 115 K HN 0.032 nan 8.250 nan 0.000 0.530 116 Q N 0.099 119.884 119.800 -0.025 0.000 2.451 116 Q HA -0.151 4.191 4.340 0.004 0.000 0.305 116 Q C -0.164 175.815 176.000 -0.035 0.000 1.345 116 Q CA 0.683 56.469 55.803 -0.027 0.000 0.854 116 Q CB -2.183 26.541 28.738 -0.023 0.000 1.162 116 Q HN 0.397 nan 8.270 nan 0.000 0.440 117 V N -3.490 116.400 119.914 -0.039 0.000 2.953 117 V HA 0.351 4.473 4.120 0.004 0.000 0.304 117 V C 0.820 176.877 176.094 -0.061 0.000 1.073 117 V CA 0.238 62.508 62.300 -0.050 0.000 1.064 117 V CB 1.586 33.383 31.823 -0.043 0.000 1.047 117 V HN 0.282 nan 8.190 nan 0.000 0.478 118 D N 1.119 121.467 120.400 -0.087 0.000 2.417 118 D HA 0.479 5.121 4.640 0.004 0.000 0.207 118 D C 0.635 176.879 176.300 -0.092 0.000 1.075 118 D CA 1.036 54.978 54.000 -0.096 0.000 0.851 118 D CB 0.754 41.472 40.800 -0.136 0.000 0.976 118 D HN 1.091 nan 8.370 nan 0.000 0.505 119 G N -0.023 108.725 108.800 -0.088 0.000 2.547 119 G HA2 0.584 4.546 3.960 0.004 0.000 0.291 119 G HA3 0.584 4.546 3.960 0.004 0.000 0.291 119 G C -1.859 173.017 174.900 -0.040 0.000 1.471 119 G CA -0.734 44.328 45.100 -0.063 0.000 0.798 119 G HN 0.022 nan 8.290 nan 0.000 0.504 120 I N 0.582 121.146 120.570 -0.010 0.000 2.722 120 I HA 0.401 4.573 4.170 0.004 0.000 0.295 120 I C -0.850 175.302 176.117 0.057 0.000 1.161 120 I CA -1.005 60.308 61.300 0.022 0.000 1.032 120 I CB 2.440 40.462 38.000 0.036 0.000 1.244 120 I HN 0.190 nan 8.210 nan 0.000 0.421 121 I N 5.213 125.825 120.570 0.071 0.000 2.312 121 I HA 0.339 4.511 4.170 0.004 0.000 0.290 121 I C -0.451 175.746 176.117 0.134 0.000 1.008 121 I CA -0.127 61.227 61.300 0.091 0.000 1.226 121 I CB 0.984 39.017 38.000 0.055 0.000 1.371 121 I HN 0.415 nan 8.210 nan 0.000 0.468 125 G N 2.231 111.001 108.800 -0.051 0.000 2.403 125 G HA2 0.080 4.042 3.960 0.004 0.000 0.216 125 G HA3 0.080 4.042 3.960 0.004 0.000 0.216 125 G C 0.422 175.336 174.900 0.023 0.000 1.154 125 G CA 0.432 45.537 45.100 0.009 0.000 0.784 125 G HN 0.775 nan 8.290 nan 0.000 0.538 126 N N -0.203 118.533 118.700 0.060 0.000 2.576 126 N HA 0.347 5.089 4.740 0.004 0.000 0.269 126 N C -1.327 174.298 175.510 0.192 0.000 1.058 126 N CA -0.561 52.551 53.050 0.104 0.000 0.860 126 N CB 1.855 40.411 38.487 0.115 0.000 1.249 126 N HN -0.150 nan 8.380 nan 0.000 0.525 127 V N 3.327 123.337 119.914 0.160 0.000 2.299 127 V HA 0.130 4.252 4.120 0.004 0.000 0.255 127 V C 1.141 177.358 176.094 0.207 0.000 1.100 127 V CA -0.526 61.892 62.300 0.196 0.000 0.938 127 V CB -0.148 31.742 31.823 0.112 0.000 1.139 127 V HN 0.693 nan 8.190 nan 0.000 0.490 128 T N 0.906 115.641 114.554 0.302 0.000 2.766 128 T HA 0.179 4.531 4.350 0.004 0.000 0.295 128 T C 1.019 175.788 174.700 0.116 0.000 1.024 128 T CA -0.296 61.895 62.100 0.152 0.000 1.018 128 T CB 1.170 70.072 68.868 0.057 0.000 1.002 128 T HN 0.504 nan 8.240 nan 0.000 0.532 129 E N -0.146 120.091 120.200 0.061 0.000 2.150 129 E HA -0.063 4.289 4.350 0.004 0.000 0.193 129 E C 2.014 178.629 176.600 0.024 0.000 0.985 129 E CA 1.189 57.612 56.400 0.038 0.000 0.814 129 E CB -0.224 29.491 29.700 0.024 0.000 0.752 129 E HN 0.905 nan 8.360 nan 0.000 0.466 130 E N -0.363 119.840 120.200 0.004 0.000 2.150 130 E HA -0.219 4.134 4.350 0.004 0.000 0.193 130 E C 1.611 178.203 176.600 -0.013 0.000 0.985 130 E CA 0.947 57.328 56.400 -0.031 0.000 0.814 130 E CB -0.030 29.621 29.700 -0.081 0.000 0.752 130 E HN 0.512 nan 8.360 nan 0.000 0.466 131 H N -0.942 118.114 119.070 -0.024 0.000 2.333 131 H HA -0.044 4.514 4.556 0.004 0.000 0.302 131 H C 2.180 177.443 175.328 -0.108 0.000 1.075 131 H CA 1.249 57.261 56.048 -0.060 0.000 1.348 131 H CB 0.413 30.161 29.762 -0.022 0.000 1.393 131 H HN 0.025 nan 8.280 nan 0.000 0.509 132 V N 0.892 120.845 119.914 0.065 0.000 2.407 132 V HA -0.245 3.877 4.120 0.004 0.000 0.248 132 V C 2.199 178.274 176.094 -0.032 0.000 1.055 132 V CA 2.097 64.387 62.300 -0.015 0.000 1.049 132 V CB -0.387 31.437 31.823 0.001 0.000 0.662 132 V HN 0.498 nan 8.190 nan 0.000 0.455 133 E N 0.489 120.680 120.200 -0.014 0.000 2.006 133 E HA -0.293 4.059 4.350 0.004 0.000 0.192 133 E C 2.234 178.813 176.600 -0.035 0.000 0.993 133 E CA 1.528 57.913 56.400 -0.024 0.000 0.808 133 E CB -0.154 29.536 29.700 -0.016 0.000 0.764 133 E HN 0.582 nan 8.360 nan 0.000 0.449 134 E N 0.265 120.449 120.200 -0.027 0.000 2.147 134 E HA -0.212 4.141 4.350 0.004 0.000 0.199 134 E C 1.850 178.411 176.600 -0.066 0.000 1.005 134 E CA 1.039 57.419 56.400 -0.033 0.000 0.810 134 E CB -0.242 29.451 29.700 -0.011 0.000 0.736 134 E HN 0.289 nan 8.360 nan 0.000 0.460 135 L N -0.015 121.149 121.223 -0.098 0.000 2.552 135 L HA 0.105 4.447 4.340 0.004 0.000 0.227 135 L C 1.294 178.084 176.870 -0.134 0.000 1.146 135 L CA 1.077 55.818 54.840 -0.165 0.000 0.858 135 L CB 0.015 41.914 42.059 -0.266 0.000 0.969 135 L HN -0.086 nan 8.230 nan 0.000 0.451 136 K N 0.696 121.039 120.400 -0.094 0.000 2.410 136 K HA 0.113 4.435 4.320 0.004 0.000 0.200 136 K C 0.200 176.756 176.600 -0.073 0.000 1.023 136 K CA 0.194 56.431 56.287 -0.083 0.000 1.149 136 K CB -0.008 32.456 32.500 -0.060 0.000 0.859 136 K HN 0.327 nan 8.250 nan 0.000 0.514 137 K N -0.633 119.723 120.400 -0.073 0.000 3.365 137 K HA 0.178 4.501 4.320 0.004 0.000 0.187 137 K C -0.899 175.665 176.600 -0.059 0.000 1.062 137 K CA -0.439 55.812 56.287 -0.059 0.000 0.882 137 K CB 0.331 32.804 32.500 -0.044 0.000 0.750 137 K HN 0.017 nan 8.250 nan 0.000 0.479 138 S N 0.530 116.187 115.700 -0.073 0.000 2.585 138 S HA 0.374 4.846 4.470 0.004 0.000 0.277 138 S C -1.157 173.408 174.600 -0.057 0.000 1.241 138 S CA -1.010 57.151 58.200 -0.066 0.000 1.041 138 S CB 0.977 64.128 63.200 -0.081 0.000 0.987 138 S HN 0.252 nan 8.310 nan 0.000 0.512 139 P HA 0.088 nan 4.420 nan 0.000 0.242 139 P C 0.142 177.418 177.300 -0.040 0.000 1.197 139 P CA 0.305 63.382 63.100 -0.038 0.000 0.765 139 P CB -0.281 31.399 31.700 -0.032 0.000 0.936 140 V N -4.864 115.021 119.914 -0.048 0.000 3.078 140 V HA 0.698 4.820 4.120 0.004 0.000 0.311 140 V C -3.212 172.848 176.094 -0.058 0.000 1.138 140 V CA -3.040 59.232 62.300 -0.047 0.000 1.007 140 V CB 1.598 33.392 31.823 -0.047 0.000 1.045 140 V HN -0.316 nan 8.190 nan 0.000 0.432 141 P HA 0.603 nan 4.420 nan 0.000 0.277 141 P C -1.053 176.208 177.300 -0.065 0.000 1.271 141 P CA -0.358 62.699 63.100 -0.072 0.000 0.795 141 P CB 1.192 32.899 31.700 0.011 0.000 1.101 142 V N 0.504 120.360 119.914 -0.097 0.000 3.000 142 V HA 0.646 4.768 4.120 0.004 0.000 0.300 142 V C -1.713 174.358 176.094 -0.038 0.000 1.251 142 V CA -0.777 61.490 62.300 -0.054 0.000 0.972 142 V CB 2.171 33.937 31.823 -0.094 0.000 1.065 142 V HN 0.381 nan 8.190 nan 0.000 0.431 143 V N 6.959 126.899 119.914 0.042 0.000 2.888 143 V HA 0.645 4.767 4.120 0.004 0.000 0.309 143 V C -1.168 174.999 176.094 0.123 0.000 1.114 143 V CA -0.652 61.696 62.300 0.079 0.000 0.940 143 V CB 2.194 34.096 31.823 0.131 0.000 1.021 143 V HN 0.934 nan 8.190 nan 0.000 0.426 144 L N 5.838 127.141 121.223 0.133 0.000 2.292 144 L HA 0.771 5.114 4.340 0.004 0.000 0.284 144 L C 0.470 177.430 176.870 0.151 0.000 1.065 144 L CA -0.318 54.631 54.840 0.182 0.000 0.806 144 L CB 1.467 43.636 42.059 0.185 0.000 1.175 144 L HN 0.794 nan 8.230 nan 0.000 0.431 145 A N 3.778 126.687 122.820 0.147 0.000 2.280 145 A HA 0.655 4.977 4.320 0.004 0.000 0.320 145 A C 0.788 178.486 177.584 0.190 0.000 1.366 145 A CA 0.017 52.136 52.037 0.137 0.000 0.938 145 A CB 0.621 19.680 19.000 0.098 0.000 1.157 145 A HN 1.177 nan 8.150 nan 0.000 0.536 146 A N 2.406 125.358 122.820 0.221 0.000 2.578 146 A HA 0.031 4.354 4.320 0.004 0.000 0.298 146 A C 0.416 178.166 177.584 0.276 0.000 1.472 146 A CA 1.064 53.290 52.037 0.315 0.000 0.734 146 A CB -2.208 17.032 19.000 0.400 0.000 1.091 146 A HN 1.491 nan 8.150 nan 0.000 0.426 147 S N 0.059 115.881 115.700 0.204 0.000 2.618 147 S HA 0.819 5.292 4.470 0.004 0.000 0.277 147 S C 0.116 174.764 174.600 0.079 0.000 1.138 147 S CA -0.250 58.022 58.200 0.120 0.000 0.844 147 S CB 1.680 64.966 63.200 0.142 0.000 1.127 147 S HN 1.463 nan 8.310 nan 0.000 0.474 148 I N -0.307 120.270 120.570 0.012 0.000 2.918 148 I HA 0.758 4.931 4.170 0.004 0.000 0.316 148 I C -0.192 175.948 176.117 0.037 0.000 1.001 148 I CA -0.351 60.949 61.300 0.001 0.000 1.142 148 I CB 1.069 39.024 38.000 -0.075 0.000 1.356 148 I HN 0.725 nan 8.210 nan 0.000 0.524 149 E N 2.259 122.480 120.200 0.035 0.000 2.345 149 E HA 0.034 4.386 4.350 0.004 0.000 0.271 149 E C -0.527 176.096 176.600 0.038 0.000 1.095 149 E CA 0.035 56.458 56.400 0.038 0.000 0.618 149 E CB 0.043 29.767 29.700 0.040 0.000 1.128 149 E HN 0.737 nan 8.360 nan 0.000 0.420 150 S N -0.324 115.396 115.700 0.033 0.000 2.641 150 S HA -0.080 4.392 4.470 0.004 0.000 0.239 150 S C 1.596 176.218 174.600 0.036 0.000 0.972 150 S CA 1.455 59.677 58.200 0.037 0.000 0.954 150 S CB -0.116 63.104 63.200 0.032 0.000 0.767 150 S HN 0.561 nan 8.310 nan 0.000 0.539 151 T N -1.720 112.854 114.554 0.033 0.000 3.044 151 T HA 0.158 4.511 4.350 0.004 0.000 0.250 151 T C 0.389 175.105 174.700 0.026 0.000 1.081 151 T CA -0.130 61.986 62.100 0.028 0.000 1.040 151 T CB -0.323 68.559 68.868 0.024 0.000 0.962 151 T HN 0.272 nan 8.240 nan 0.000 0.506 152 N N 1.673 120.392 118.700 0.031 0.000 2.725 152 N HA -0.180 4.563 4.740 0.004 0.000 0.251 152 N C 0.549 176.072 175.510 0.022 0.000 1.031 152 N CA 0.904 53.974 53.050 0.033 0.000 0.720 152 N CB -1.468 37.042 38.487 0.038 0.000 0.930 152 N HN 0.651 nan 8.380 nan 0.000 0.543 153 Q N -0.588 119.219 119.800 0.011 0.000 2.259 153 Q HA 0.273 4.615 4.340 0.004 0.000 0.201 153 Q C 0.782 176.768 176.000 -0.022 0.000 0.938 153 Q CA 0.561 56.361 55.803 -0.004 0.000 0.872 153 Q CB 0.640 29.372 28.738 -0.009 0.000 0.971 153 Q HN 0.719 nan 8.270 nan 0.000 0.494 154 I N 0.239 120.793 120.570 -0.026 0.000 2.493 154 I HA 0.401 4.573 4.170 0.004 0.000 0.298 154 I C -2.614 173.491 176.117 -0.020 0.000 0.998 154 I CA -2.896 58.372 61.300 -0.054 0.000 1.137 154 I CB 1.504 39.455 38.000 -0.081 0.000 1.310 154 I HN -0.189 nan 8.210 nan 0.000 0.445 155 P HA -0.036 nan 4.420 nan 0.000 0.257 155 P C -1.378 175.969 177.300 0.078 0.000 1.144 155 P CA 0.562 63.689 63.100 0.047 0.000 0.761 155 P CB 0.023 31.743 31.700 0.033 0.000 0.734 156 S N 2.087 117.847 115.700 0.100 0.000 2.540 156 S HA 0.607 5.079 4.470 0.004 0.000 0.275 156 S C -1.150 173.516 174.600 0.110 0.000 1.123 156 S CA -0.859 57.406 58.200 0.107 0.000 0.907 156 S CB 1.883 65.144 63.200 0.102 0.000 1.081 156 S HN 0.259 nan 8.310 nan 0.000 0.476 157 V N 3.461 123.444 119.914 0.115 0.000 2.419 157 V HA 0.817 4.939 4.120 0.004 0.000 0.287 157 V C -0.319 175.853 176.094 0.129 0.000 1.017 157 V CA 0.862 63.225 62.300 0.105 0.000 0.844 157 V CB 0.691 32.564 31.823 0.083 0.000 1.011 157 V HN 1.521 nan 8.190 nan 0.000 0.429 158 T N 4.285 118.921 114.554 0.137 0.000 2.598 158 T HA 0.760 5.113 4.350 0.004 0.000 0.289 158 T C -0.495 174.264 174.700 0.098 0.000 1.056 158 T CA -0.153 62.051 62.100 0.173 0.000 1.088 158 T CB 1.483 70.529 68.868 0.296 0.000 1.519 158 T HN 1.350 nan 8.240 nan 0.000 0.488 159 I N -1.602 118.971 120.570 0.006 0.000 3.067 159 I HA 0.792 4.964 4.170 0.004 0.000 0.312 159 I C -1.070 175.000 176.117 -0.079 0.000 1.073 159 I CA -0.954 60.307 61.300 -0.064 0.000 1.016 159 I CB 1.486 39.402 38.000 -0.141 0.000 1.227 159 I HN 0.606 nan 8.210 nan 0.000 0.456 160 D N 1.425 121.827 120.400 0.003 0.000 2.435 160 D HA 0.197 4.839 4.640 0.004 0.000 0.230 160 D C 0.392 176.686 176.300 -0.010 0.000 1.215 160 D CA 0.189 54.229 54.000 0.067 0.000 0.947 160 D CB 0.009 40.875 40.800 0.112 0.000 1.048 160 D HN 0.512 nan 8.370 nan 0.000 0.512 161 Y N 1.938 122.264 120.300 0.042 0.000 2.207 161 Y HA -0.181 4.371 4.550 0.003 0.000 0.287 161 Y C 2.185 178.105 175.900 0.034 0.000 1.156 161 Y CA 1.296 59.420 58.100 0.040 0.000 1.182 161 Y CB -0.318 38.124 38.460 -0.030 0.000 0.979 161 Y HN 0.429 nan 8.280 nan 0.000 0.521 162 E N 0.506 120.824 120.200 0.197 0.000 2.019 162 E HA -0.272 4.080 4.350 0.004 0.000 0.208 162 E C 2.104 178.777 176.600 0.122 0.000 1.030 162 E CA 2.121 58.602 56.400 0.135 0.000 0.856 162 E CB -0.469 29.291 29.700 0.099 0.000 0.781 162 E HN 0.284 nan 8.360 nan 0.000 0.471 163 Q N -0.329 119.524 119.800 0.088 0.000 2.124 163 Q HA -0.120 4.222 4.340 0.004 0.000 0.202 163 Q C 2.128 178.193 176.000 0.108 0.000 0.977 163 Q CA 1.521 57.398 55.803 0.123 0.000 0.850 163 Q CB -0.528 28.294 28.738 0.140 0.000 0.901 163 Q HN 0.446 nan 8.270 nan 0.000 0.429 164 A N 1.006 123.709 122.820 -0.195 0.000 1.865 164 A HA -0.176 4.146 4.320 0.004 0.000 0.217 164 A C 2.318 179.899 177.584 -0.004 0.000 1.191 164 A CA 2.191 53.960 52.037 -0.446 0.000 0.623 164 A CB -0.799 17.907 19.000 -0.490 0.000 0.826 164 A HN 0.400 nan 8.150 nan 0.000 0.444 165 A N -1.614 121.286 122.820 0.134 0.000 1.972 165 A HA -0.022 4.301 4.320 0.004 0.000 0.219 165 A C 2.039 179.471 177.584 -0.254 0.000 1.169 165 A CA 1.606 53.640 52.037 -0.006 0.000 0.635 165 A CB -0.655 18.415 19.000 0.117 0.000 0.810 165 A HN 0.726 nan 8.150 nan 0.000 0.446 166 F N 1.241 121.100 119.950 -0.152 0.000 2.113 166 F HA -0.135 4.394 4.527 0.004 0.000 0.297 166 F C 1.840 177.570 175.800 -0.117 0.000 1.103 166 F CA 1.945 59.872 58.000 -0.122 0.000 1.248 166 F CB -0.134 38.842 39.000 -0.040 0.000 0.999 166 F HN 0.238 nan 8.300 nan 0.000 0.475 167 D N 0.851 121.322 120.400 0.117 0.000 2.097 167 D HA -0.191 4.451 4.640 0.004 0.000 0.195 167 D C 2.432 178.664 176.300 -0.112 0.000 0.989 167 D CA 1.482 55.525 54.000 0.072 0.000 0.827 167 D CB -0.810 40.122 40.800 0.220 0.000 0.966 167 D HN 0.405 nan 8.370 nan 0.000 0.456 168 A N 1.155 123.846 122.820 -0.215 0.000 1.859 168 A HA -0.208 4.114 4.320 0.004 0.000 0.217 168 A C 2.630 180.013 177.584 -0.336 0.000 1.198 168 A CA 2.117 53.967 52.037 -0.311 0.000 0.629 168 A CB -0.997 17.653 19.000 -0.584 0.000 0.830 168 A HN 0.164 nan 8.150 nan 0.000 0.446 169 V N -0.071 119.529 119.914 -0.524 0.000 2.343 169 V HA -0.270 3.852 4.120 0.004 0.000 0.247 169 V C 2.697 178.619 176.094 -0.286 0.000 1.051 169 V CA 2.268 64.350 62.300 -0.363 0.000 1.036 169 V CB -0.946 30.658 31.823 -0.366 0.000 0.654 169 V HN 0.708 nan 8.190 nan 0.000 0.451 170 Q N 1.730 121.274 119.800 -0.425 0.000 2.197 170 Q HA -0.220 4.122 4.340 0.004 0.000 0.207 170 Q C 2.281 178.203 176.000 -0.131 0.000 0.984 170 Q CA 2.469 58.048 55.803 -0.374 0.000 0.869 170 Q CB -0.634 27.828 28.738 -0.459 0.000 0.906 170 Q HN 0.815 nan 8.270 nan 0.000 0.426 171 S N -1.132 114.538 115.700 -0.050 0.000 2.436 171 S HA -0.021 4.451 4.470 0.004 0.000 0.228 171 S C 1.911 176.560 174.600 0.082 0.000 1.014 171 S CA 0.814 59.051 58.200 0.061 0.000 0.950 171 S CB -0.398 62.930 63.200 0.214 0.000 0.784 171 S HN 0.440 nan 8.310 nan 0.000 0.504 172 L N 0.772 122.039 121.223 0.073 0.000 2.109 172 L HA 0.002 4.344 4.340 0.004 0.000 0.207 172 L C 2.490 179.458 176.870 0.163 0.000 1.086 172 L CA 0.570 55.519 54.840 0.181 0.000 0.760 172 L CB -0.652 41.475 42.059 0.112 0.000 0.910 172 L HN 0.254 nan 8.230 nan 0.000 0.437 173 I N 0.674 121.275 120.570 0.051 0.000 2.069 173 I HA -0.313 3.859 4.170 0.004 0.000 0.237 173 I C 2.176 178.298 176.117 0.008 0.000 1.053 173 I CA 1.741 63.054 61.300 0.021 0.000 1.311 173 I CB -1.276 36.697 38.000 -0.044 0.000 1.030 173 I HN 0.284 nan 8.210 nan 0.000 0.398 174 D N 0.411 120.808 120.400 -0.004 0.000 2.203 174 D HA -0.181 4.461 4.640 0.004 0.000 0.199 174 D C 2.260 178.547 176.300 -0.021 0.000 0.997 174 D CA 1.509 55.502 54.000 -0.012 0.000 0.863 174 D CB -0.336 40.458 40.800 -0.010 0.000 0.928 174 D HN 0.239 nan 8.370 nan 0.000 0.458 175 S N -1.564 114.132 115.700 -0.007 0.000 2.522 175 S HA 0.145 4.617 4.470 0.004 0.000 0.227 175 S C 1.582 176.096 174.600 -0.145 0.000 0.986 175 S CA 1.248 59.423 58.200 -0.041 0.000 0.929 175 S CB 0.023 63.249 63.200 0.043 0.000 0.769 175 S HN 0.441 nan 8.310 nan 0.000 0.529 176 G N -0.088 108.631 108.800 -0.135 0.000 2.229 176 G HA2 -0.128 3.835 3.960 0.004 0.000 0.189 176 G HA3 -0.128 3.835 3.960 0.004 0.000 0.189 176 G C -0.166 174.624 174.900 -0.184 0.000 1.000 176 G CA -0.238 44.762 45.100 -0.168 0.000 0.663 176 G HN 0.577 nan 8.290 nan 0.000 0.493 177 H N 1.315 120.394 119.070 0.015 0.000 2.975 177 H HA 0.239 4.797 4.556 0.004 0.000 0.303 177 H C 1.270 176.614 175.328 0.028 0.000 1.023 177 H CA 0.885 56.948 56.048 0.025 0.000 1.473 177 H CB 1.870 31.649 29.762 0.029 0.000 1.498 177 H HN 0.235 nan 8.280 nan 0.000 0.549 178 K N 4.170 124.660 120.400 0.150 0.000 2.063 178 K HA -0.050 4.272 4.320 0.004 0.000 0.204 178 K C -0.040 176.649 176.600 0.148 0.000 1.039 178 K CA 0.634 56.987 56.287 0.110 0.000 0.957 178 K CB 0.220 32.770 32.500 0.084 0.000 0.764 178 K HN 0.802 nan 8.250 nan 0.000 0.447 179 N N 1.411 120.229 118.700 0.197 0.000 2.501 179 N HA 0.316 5.059 4.740 0.004 0.000 0.245 179 N C -0.735 174.898 175.510 0.204 0.000 0.974 179 N CA -0.427 52.796 53.050 0.288 0.000 0.941 179 N CB 1.265 40.016 38.487 0.440 0.000 1.122 179 N HN -0.013 nan 8.380 nan 0.000 0.507 180 I N 1.543 122.235 120.570 0.203 0.000 2.437 180 I HA 0.472 4.645 4.170 0.004 0.000 0.298 180 I C 0.436 176.650 176.117 0.162 0.000 0.984 180 I CA -0.886 60.484 61.300 0.117 0.000 1.214 180 I CB 1.709 39.819 38.000 0.183 0.000 1.365 180 I HN 0.607 nan 8.210 nan 0.000 0.469 181 A N 6.341 129.115 122.820 -0.077 0.000 2.261 181 A HA 0.750 5.072 4.320 0.004 0.000 0.323 181 A C -1.116 176.436 177.584 -0.052 0.000 1.107 181 A CA -0.430 51.533 52.037 -0.122 0.000 0.883 181 A CB 1.185 19.977 19.000 -0.347 0.000 1.251 181 A HN 0.706 nan 8.150 nan 0.000 0.502 182 F N 0.614 120.317 119.950 -0.413 0.000 2.573 182 F HA 0.535 5.064 4.527 0.003 0.000 0.316 182 F C -1.423 174.161 175.800 -0.361 0.000 1.148 182 F CA -0.858 56.797 58.000 -0.575 0.000 0.940 182 F CB 1.738 39.941 39.000 -1.327 0.000 1.214 182 F HN 0.342 nan 8.300 nan 0.000 0.448 183 V N 5.660 125.354 119.914 -0.367 0.000 2.328 183 V HA 0.385 4.507 4.120 0.004 0.000 0.278 183 V C -0.141 175.420 176.094 -0.888 0.000 1.021 183 V CA -0.308 61.662 62.300 -0.550 0.000 0.838 183 V CB 1.100 32.737 31.823 -0.310 0.000 0.999 183 V HN 0.773 nan 8.190 nan 0.000 0.447 184 S N 4.073 119.126 115.700 -1.077 0.000 2.759 184 S HA 0.909 5.382 4.470 0.004 0.000 0.310 184 S C 0.218 174.454 174.600 -0.607 0.000 1.123 184 S CA -0.092 57.551 58.200 -0.929 0.000 0.959 184 S CB 1.982 64.529 63.200 -1.088 0.000 1.172 184 S HN 0.842 nan 8.310 nan 0.000 0.539 185 G N -0.101 108.365 108.800 -0.556 0.000 2.568 185 G HA2 0.484 4.446 3.960 0.004 0.000 0.293 185 G HA3 0.484 4.446 3.960 0.004 0.000 0.293 185 G C -0.478 174.159 174.900 -0.438 0.000 1.347 185 G CA -0.701 43.919 45.100 -0.800 0.000 1.039 185 G HN 0.974 nan 8.290 nan 0.000 0.523 186 T N 1.323 115.665 114.554 -0.353 0.000 2.500 186 T HA -0.093 4.259 4.350 0.004 0.000 0.241 186 T C 1.644 176.311 174.700 -0.054 0.000 1.075 186 T CA 0.093 62.115 62.100 -0.129 0.000 1.323 186 T CB -0.109 68.754 68.868 -0.009 0.000 1.061 186 T HN 0.348 nan 8.240 nan 0.000 0.498 187 L N 1.830 123.021 121.223 -0.054 0.000 2.661 187 L HA -0.174 4.168 4.340 0.004 0.000 0.236 187 L C 2.381 179.337 176.870 0.143 0.000 1.176 187 L CA 1.224 56.083 54.840 0.032 0.000 0.836 187 L CB -0.523 41.538 42.059 0.004 0.000 0.960 187 L HN 0.696 nan 8.230 nan 0.000 0.455 188 E N -0.261 120.003 120.200 0.106 0.000 2.112 188 E HA -0.057 4.295 4.350 0.004 0.000 0.190 188 E C 0.352 177.085 176.600 0.222 0.000 0.979 188 E CA 0.251 56.740 56.400 0.148 0.000 0.814 188 E CB 0.129 29.873 29.700 0.074 0.000 0.762 188 E HN 0.515 nan 8.360 nan 0.000 0.460 189 E N 1.631 121.908 120.200 0.130 0.000 2.324 189 E HA -0.005 4.347 4.350 0.004 0.000 0.271 189 E C -1.952 174.591 176.600 -0.093 0.000 1.028 189 E CA -1.507 54.926 56.400 0.056 0.000 0.890 189 E CB 0.815 30.553 29.700 0.063 0.000 1.004 189 E HN -0.010 nan 8.360 nan 0.000 0.431 190 P HA -0.218 nan 4.420 nan 0.000 0.218 190 P C 1.357 178.411 177.300 -0.410 0.000 1.148 190 P CA 1.144 63.915 63.100 -0.549 0.000 0.822 190 P CB -0.137 31.409 31.700 -0.257 0.000 0.784 191 I N -3.086 117.304 120.570 -0.300 0.000 2.300 191 I HA -0.325 3.847 4.170 0.004 0.000 0.252 191 I C 1.365 177.327 176.117 -0.258 0.000 1.119 191 I CA 2.009 63.074 61.300 -0.391 0.000 1.384 191 I CB -1.038 36.696 38.000 -0.445 0.000 1.062 191 I HN -0.032 nan 8.210 nan 0.000 0.426 192 N N 0.616 119.214 118.700 -0.170 0.000 2.349 192 N HA -0.082 4.660 4.740 0.004 0.000 0.202 192 N C 1.868 177.395 175.510 0.027 0.000 1.041 192 N CA 0.924 53.952 53.050 -0.037 0.000 0.970 192 N CB -0.449 38.024 38.487 -0.024 0.000 1.173 192 N HN 0.550 nan 8.380 nan 0.000 0.493 193 H N 0.402 119.499 119.070 0.046 0.000 2.426 193 H HA 0.106 4.664 4.556 0.004 0.000 0.298 193 H C 1.596 176.968 175.328 0.074 0.000 1.107 193 H CA 1.730 57.817 56.048 0.065 0.000 1.298 193 H CB -0.438 29.345 29.762 0.035 0.000 1.377 193 H HN 0.287 nan 8.280 nan 0.000 0.519 194 A N 0.827 123.432 122.820 -0.358 0.000 1.861 194 A HA 0.031 4.353 4.320 0.004 0.000 0.212 194 A C 2.075 179.656 177.584 -0.006 0.000 1.199 194 A CA 1.223 53.186 52.037 -0.123 0.000 0.613 194 A CB 0.049 18.876 19.000 -0.289 0.000 0.846 194 A HN 0.302 nan 8.150 nan 0.000 0.446 195 K N -0.008 120.366 120.400 -0.044 0.000 2.172 195 K HA 0.157 4.480 4.320 0.004 0.000 0.203 195 K C 1.842 178.499 176.600 0.094 0.000 1.040 195 K CA 1.031 57.338 56.287 0.034 0.000 0.974 195 K CB -0.503 32.009 32.500 0.019 0.000 0.857 195 K HN 0.393 nan 8.250 nan 0.000 0.464 196 K N 1.064 121.520 120.400 0.094 0.000 2.025 196 K HA -0.013 4.309 4.320 0.004 0.000 0.207 196 K C 2.177 178.889 176.600 0.187 0.000 1.049 196 K CA 1.040 57.421 56.287 0.156 0.000 0.933 196 K CB -0.255 32.356 32.500 0.185 0.000 0.714 196 K HN -0.168 nan 8.250 nan 0.000 0.438 197 V N 2.286 122.397 119.914 0.329 0.000 2.287 197 V HA -0.277 3.845 4.120 0.004 0.000 0.248 197 V C 2.386 178.652 176.094 0.287 0.000 1.053 197 V CA 1.700 64.267 62.300 0.446 0.000 1.027 197 V CB -0.462 31.629 31.823 0.447 0.000 0.646 197 V HN 0.336 nan 8.190 nan 0.000 0.447 198 K N 0.258 120.780 120.400 0.203 0.000 2.103 198 K HA -0.187 4.135 4.320 0.004 0.000 0.207 198 K C 2.127 178.812 176.600 0.141 0.000 1.048 198 K CA 1.723 58.100 56.287 0.149 0.000 0.930 198 K CB -0.547 32.026 32.500 0.120 0.000 0.716 198 K HN 0.542 nan 8.250 nan 0.000 0.444 199 G N -0.118 108.768 108.800 0.143 0.000 2.408 199 G HA2 -0.281 3.681 3.960 0.004 0.000 0.217 199 G HA3 -0.281 3.681 3.960 0.004 0.000 0.217 199 G C 1.391 176.335 174.900 0.073 0.000 1.150 199 G CA 0.737 45.928 45.100 0.150 0.000 0.776 199 G HN 0.512 nan 8.290 nan 0.000 0.542 200 Y N 1.350 121.567 120.300 -0.138 0.000 2.133 200 Y HA -0.057 4.495 4.550 0.004 0.000 0.287 200 Y C 2.826 178.685 175.900 -0.069 0.000 1.134 200 Y CA 2.003 59.967 58.100 -0.227 0.000 1.133 200 Y CB 0.012 38.268 38.460 -0.340 0.000 0.987 200 Y HN 0.104 nan 8.280 nan 0.000 0.502 201 K N 0.125 120.421 120.400 -0.173 0.000 2.103 201 K HA -0.157 4.165 4.320 0.004 0.000 0.204 201 K C 2.254 178.795 176.600 -0.099 0.000 1.052 201 K CA 1.301 57.444 56.287 -0.240 0.000 0.945 201 K CB -0.232 32.233 32.500 -0.058 0.000 0.722 201 K HN 0.264 nan 8.250 nan 0.000 0.443 202 R N 0.977 121.498 120.500 0.036 0.000 2.193 202 R HA -0.089 4.253 4.340 0.004 0.000 0.229 202 R C 2.008 178.430 176.300 0.203 0.000 1.110 202 R CA 1.112 57.299 56.100 0.145 0.000 0.988 202 R CB -0.069 30.373 30.300 0.235 0.000 0.871 202 R HN 0.182 nan 8.270 nan 0.000 0.458 203 A N 0.715 123.529 122.820 -0.010 0.000 1.897 203 A HA -0.042 4.280 4.320 0.004 0.000 0.215 203 A C 2.050 179.527 177.584 -0.178 0.000 1.181 203 A CA 0.831 52.681 52.037 -0.312 0.000 0.620 203 A CB -0.268 18.395 19.000 -0.562 0.000 0.821 203 A HN 0.307 nan 8.150 nan 0.000 0.443 204 L N -0.252 120.864 121.223 -0.178 0.000 2.049 204 L HA -0.114 4.228 4.340 0.004 0.000 0.203 204 L C 3.056 179.886 176.870 -0.068 0.000 1.074 204 L CA 1.747 56.507 54.840 -0.133 0.000 0.749 204 L CB -1.097 40.843 42.059 -0.198 0.000 0.907 204 L HN 0.605 nan 8.230 nan 0.000 0.439 205 T N -2.598 111.921 114.554 -0.057 0.000 2.720 205 T HA -0.284 4.068 4.350 0.004 0.000 0.268 205 T C 1.671 176.378 174.700 0.013 0.000 1.037 205 T CA 1.663 63.752 62.100 -0.018 0.000 1.144 205 T CB -0.353 68.511 68.868 -0.008 0.000 0.864 205 T HN 0.312 nan 8.240 nan 0.000 0.444 206 E N 0.903 121.131 120.200 0.046 0.000 2.204 206 E HA -0.033 4.319 4.350 0.004 0.000 0.194 206 E C 1.659 178.292 176.600 0.055 0.000 0.989 206 E CA 0.967 57.415 56.400 0.080 0.000 0.824 206 E CB -0.105 29.709 29.700 0.191 0.000 0.756 206 E HN 0.567 nan 8.360 nan 0.000 0.477 207 S N -1.296 114.418 115.700 0.023 0.000 2.556 207 S HA 0.241 4.713 4.470 0.004 0.000 0.216 207 S C 1.149 175.752 174.600 0.005 0.000 0.970 207 S CA 0.332 58.538 58.200 0.010 0.000 0.912 207 S CB 0.998 64.189 63.200 -0.014 0.000 0.790 207 S HN 0.552 nan 8.310 nan 0.000 0.504 208 G N 1.561 110.363 108.800 0.004 0.000 2.336 208 G HA2 -0.251 3.712 3.960 0.004 0.000 0.233 208 G HA3 -0.251 3.712 3.960 0.004 0.000 0.233 208 G C 0.135 175.032 174.900 -0.005 0.000 1.053 208 G CA -0.119 44.982 45.100 0.001 0.000 0.625 208 G HN 0.449 nan 8.290 nan 0.000 0.511 209 L N 3.450 124.669 121.223 -0.008 0.000 2.506 209 L HA 0.293 4.635 4.340 0.004 0.000 0.281 209 L C -1.068 175.790 176.870 -0.020 0.000 1.228 209 L CA -1.167 53.669 54.840 -0.006 0.000 0.850 209 L CB 0.046 42.106 42.059 0.001 0.000 1.110 209 L HN 0.177 nan 8.230 nan 0.000 0.496 210 P HA 0.085 nan 4.420 nan 0.000 0.277 210 P C -0.677 176.598 177.300 -0.042 0.000 1.240 210 P CA -0.337 62.746 63.100 -0.028 0.000 0.798 210 P CB 1.436 33.120 31.700 -0.027 0.000 0.979 211 V N 3.449 123.333 119.914 -0.050 0.000 2.180 211 V HA 0.145 4.267 4.120 0.004 0.000 0.265 211 V C 1.277 177.359 176.094 -0.021 0.000 1.214 211 V CA -0.635 61.633 62.300 -0.053 0.000 1.130 211 V CB -0.889 30.894 31.823 -0.066 0.000 1.266 211 V HN 0.537 nan 8.190 nan 0.000 0.473 212 R N 0.821 121.284 120.500 -0.062 0.000 2.402 212 R HA 0.107 4.449 4.340 0.004 0.000 0.331 212 R C 0.235 176.517 176.300 -0.031 0.000 1.040 212 R CA -0.190 55.837 56.100 -0.120 0.000 0.980 212 R CB 0.386 30.492 30.300 -0.323 0.000 0.967 212 R HN 0.371 nan 8.270 nan 0.000 0.440 213 D N 2.291 122.703 120.400 0.021 0.000 2.357 213 D HA -0.126 4.516 4.640 0.004 0.000 0.216 213 D C 0.959 177.311 176.300 0.086 0.000 0.973 213 D CA 1.687 55.736 54.000 0.082 0.000 0.912 213 D CB 0.295 41.127 40.800 0.053 0.000 0.900 213 D HN 0.713 nan 8.370 nan 0.000 0.501 214 S N -0.804 114.913 115.700 0.028 0.000 2.607 214 S HA -0.093 4.380 4.470 0.004 0.000 0.224 214 S C 1.177 175.921 174.600 0.240 0.000 0.969 214 S CA -0.015 58.220 58.200 0.059 0.000 0.927 214 S CB -0.142 63.046 63.200 -0.020 0.000 0.772 214 S HN 0.172 nan 8.310 nan 0.000 0.533 215 Y N 1.388 121.749 120.300 0.102 0.000 2.658 215 Y HA 0.534 5.086 4.550 0.004 0.000 0.276 215 Y C 0.274 176.249 175.900 0.124 0.000 1.167 215 Y CA -1.755 56.422 58.100 0.129 0.000 1.230 215 Y CB 0.272 38.863 38.460 0.218 0.000 1.144 215 Y HN 0.302 nan 8.280 nan 0.000 0.529 216 I N 1.216 121.916 120.570 0.217 0.000 2.542 216 I HA 0.311 4.483 4.170 0.004 0.000 0.278 216 I C -1.593 174.488 176.117 -0.059 0.000 1.069 216 I CA -0.570 60.762 61.300 0.054 0.000 1.100 216 I CB 1.044 39.158 38.000 0.191 0.000 1.204 216 I HN -0.207 nan 8.210 nan 0.000 0.470 217 V N 7.323 127.142 119.914 -0.158 0.000 2.630 217 V HA 0.532 4.654 4.120 0.004 0.000 0.305 217 V C -0.358 175.577 176.094 -0.264 0.000 1.046 217 V CA -0.372 61.829 62.300 -0.164 0.000 0.934 217 V CB 2.098 33.845 31.823 -0.127 0.000 1.003 217 V HN 0.846 nan 8.190 nan 0.000 0.451 218 E N 3.885 123.956 120.200 -0.216 0.000 2.174 218 E HA 0.657 5.010 4.350 0.004 0.000 0.282 218 E C -0.053 176.403 176.600 -0.239 0.000 0.992 218 E CA -0.177 56.071 56.400 -0.253 0.000 0.803 218 E CB 1.381 30.966 29.700 -0.191 0.000 1.090 218 E HN 0.978 nan 8.360 nan 0.000 0.396 219 G N 2.367 110.983 108.800 -0.306 0.000 2.644 219 G HA2 0.290 4.252 3.960 0.004 0.000 0.307 219 G HA3 0.290 4.252 3.960 0.004 0.000 0.307 219 G C -0.830 173.882 174.900 -0.313 0.000 1.250 219 G CA -0.736 44.203 45.100 -0.269 0.000 0.996 219 G HN 0.712 nan 8.290 nan 0.000 0.489 220 D N -2.195 118.075 120.400 -0.216 0.000 3.035 220 D HA 0.210 4.852 4.640 0.004 0.000 0.290 220 D C -0.352 175.921 176.300 -0.045 0.000 1.360 220 D CA -0.996 52.903 54.000 -0.168 0.000 0.862 220 D CB -0.237 40.529 40.800 -0.056 0.000 1.078 220 D HN 0.325 nan 8.370 nan 0.000 0.487 221 Y N -1.260 119.015 120.300 -0.042 0.000 4.236 221 Y HA -0.298 4.255 4.550 0.004 0.000 0.220 221 Y C 0.069 175.976 175.900 0.012 0.000 1.115 221 Y CA 0.814 58.903 58.100 -0.018 0.000 1.811 221 Y CB -2.521 35.943 38.460 0.006 0.000 1.581 221 Y HN 0.215 nan 8.280 nan 0.000 0.643 222 T N -1.007 113.610 114.554 0.105 0.000 2.888 222 T HA 0.259 4.611 4.350 0.004 0.000 0.284 222 T C 0.794 175.559 174.700 0.110 0.000 1.017 222 T CA -0.206 61.962 62.100 0.114 0.000 1.022 222 T CB 1.352 70.268 68.868 0.080 0.000 1.013 222 T HN 0.217 nan 8.240 nan 0.000 0.465 223 Y N 2.515 122.827 120.300 0.021 0.000 2.165 223 Y HA -0.214 4.339 4.550 0.004 0.000 0.286 223 Y C 1.625 177.525 175.900 0.001 0.000 1.155 223 Y CA 2.066 60.170 58.100 0.007 0.000 1.164 223 Y CB -0.187 38.287 38.460 0.024 0.000 0.978 223 Y HN 0.748 nan 8.280 nan 0.000 0.513 224 D N -0.433 120.004 120.400 0.061 0.000 2.144 224 D HA -0.196 4.446 4.640 0.004 0.000 0.199 224 D C 2.339 178.576 176.300 -0.105 0.000 0.984 224 D CA 1.766 55.736 54.000 -0.050 0.000 0.834 224 D CB -0.369 40.462 40.800 0.051 0.000 0.955 224 D HN 0.439 nan 8.370 nan 0.000 0.465 225 S N -0.222 115.435 115.700 -0.072 0.000 2.507 225 S HA 0.004 4.476 4.470 0.004 0.000 0.235 225 S C 2.051 176.565 174.600 -0.144 0.000 0.988 225 S CA 0.876 59.018 58.200 -0.098 0.000 0.944 225 S CB -0.436 62.710 63.200 -0.090 0.000 0.762 225 S HN 0.298 nan 8.310 nan 0.000 0.526 226 G N 1.841 110.534 108.800 -0.178 0.000 2.396 226 G HA2 0.082 4.044 3.960 0.004 0.000 0.214 226 G HA3 0.082 4.044 3.960 0.004 0.000 0.214 226 G C 1.366 176.126 174.900 -0.234 0.000 1.166 226 G CA 0.604 45.577 45.100 -0.212 0.000 0.793 226 G HN 0.564 nan 8.290 nan 0.000 0.533 227 I N 0.599 120.991 120.570 -0.296 0.000 2.614 227 I HA -0.100 4.072 4.170 0.004 0.000 0.258 227 I C 2.609 178.641 176.117 -0.143 0.000 1.189 227 I CA 0.930 62.090 61.300 -0.233 0.000 1.462 227 I CB -0.100 37.747 38.000 -0.255 0.000 1.092 227 I HN 0.289 nan 8.210 nan 0.000 0.442 228 E N 0.950 121.072 120.200 -0.129 0.000 2.051 228 E HA -0.096 4.256 4.350 0.004 0.000 0.189 228 E C 2.420 178.962 176.600 -0.096 0.000 0.979 228 E CA 0.992 57.335 56.400 -0.094 0.000 0.803 228 E CB -0.147 29.503 29.700 -0.083 0.000 0.761 228 E HN 0.441 nan 8.360 nan 0.000 0.451 229 A N 1.404 124.152 122.820 -0.119 0.000 1.948 229 A HA -0.213 4.110 4.320 0.004 0.000 0.220 229 A C 2.542 180.063 177.584 -0.105 0.000 1.177 229 A CA 1.955 53.919 52.037 -0.123 0.000 0.636 229 A CB -0.973 17.931 19.000 -0.159 0.000 0.815 229 A HN 0.201 nan 8.150 nan 0.000 0.449 230 V N -1.783 118.067 119.914 -0.106 0.000 2.358 230 V HA -0.238 3.884 4.120 0.004 0.000 0.246 230 V C 2.107 178.164 176.094 -0.062 0.000 1.047 230 V CA 2.051 64.299 62.300 -0.087 0.000 1.035 230 V CB -1.271 30.501 31.823 -0.085 0.000 0.658 230 V HN 0.586 nan 8.190 nan 0.000 0.452 231 E N 0.627 120.793 120.200 -0.057 0.000 2.058 231 E HA -0.229 4.124 4.350 0.004 0.000 0.194 231 E C 2.322 178.905 176.600 -0.028 0.000 0.997 231 E CA 1.737 58.114 56.400 -0.038 0.000 0.801 231 E CB -0.189 29.489 29.700 -0.037 0.000 0.746 231 E HN 0.613 nan 8.360 nan 0.000 0.450 232 K N 0.550 120.929 120.400 -0.035 0.000 1.969 232 K HA -0.141 4.181 4.320 0.004 0.000 0.216 232 K C 2.255 178.852 176.600 -0.004 0.000 1.048 232 K CA 1.114 57.389 56.287 -0.020 0.000 0.948 232 K CB -0.394 32.089 32.500 -0.029 0.000 0.726 232 K HN 0.107 nan 8.250 nan 0.000 0.442 233 L N 1.159 122.370 121.223 -0.020 0.000 2.263 233 L HA -0.173 4.169 4.340 0.004 0.000 0.216 233 L C 1.702 178.569 176.870 -0.005 0.000 1.111 233 L CA 0.728 55.560 54.840 -0.013 0.000 0.773 233 L CB -0.197 41.813 42.059 -0.082 0.000 0.906 233 L HN 0.225 nan 8.230 nan 0.000 0.439 234 L N -0.782 120.434 121.223 -0.013 0.000 2.737 234 L HA 0.025 4.367 4.340 0.004 0.000 0.236 234 L C 1.287 178.165 176.870 0.015 0.000 1.219 234 L CA 0.163 55.002 54.840 -0.003 0.000 1.021 234 L CB -0.025 42.026 42.059 -0.014 0.000 1.291 234 L HN 0.237 nan 8.230 nan 0.000 0.470 235 E N -0.992 119.225 120.200 0.028 0.000 2.500 235 E HA 0.040 4.392 4.350 0.004 0.000 0.217 235 E C 0.055 176.684 176.600 0.049 0.000 0.848 235 E CA -0.160 56.259 56.400 0.031 0.000 1.217 235 E CB 0.862 30.573 29.700 0.020 0.000 1.217 235 E HN 0.191 nan 8.360 nan 0.000 0.573 236 E N 2.157 122.406 120.200 0.082 0.000 2.366 236 E HA -0.051 4.301 4.350 0.004 0.000 0.266 236 E C 0.326 176.983 176.600 0.095 0.000 1.015 236 E CA 0.127 56.589 56.400 0.103 0.000 0.906 236 E CB 0.502 30.319 29.700 0.195 0.000 0.979 236 E HN 0.067 nan 8.360 nan 0.000 0.443 237 D N 2.555 122.992 120.400 0.061 0.000 2.242 237 D HA -0.217 4.425 4.640 0.004 0.000 0.190 237 D C -0.020 176.323 176.300 0.072 0.000 1.012 237 D CA 1.434 55.465 54.000 0.051 0.000 0.875 237 D CB 0.183 41.003 40.800 0.032 0.000 0.922 237 D HN 0.433 nan 8.370 nan 0.000 0.448 238 E N 1.659 121.918 120.200 0.099 0.000 2.105 238 E HA 0.103 4.455 4.350 0.004 0.000 0.285 238 E C 0.033 176.767 176.600 0.223 0.000 1.055 238 E CA -0.101 56.386 56.400 0.145 0.000 0.843 238 E CB 0.807 30.591 29.700 0.140 0.000 1.067 238 E HN 0.120 nan 8.360 nan 0.000 0.398 239 K N 4.080 124.566 120.400 0.143 0.000 2.276 239 K HA 0.316 4.638 4.320 0.004 0.000 0.285 239 K C -2.282 174.353 176.600 0.059 0.000 1.062 239 K CA -1.975 54.367 56.287 0.092 0.000 0.918 239 K CB 0.402 32.932 32.500 0.052 0.000 1.055 239 K HN 0.160 nan 8.250 nan 0.000 0.477 240 P HA -0.026 nan 4.420 nan 0.000 0.268 240 P C 0.766 178.017 177.300 -0.081 0.000 1.208 240 P CA 0.152 63.137 63.100 -0.192 0.000 0.777 240 P CB 0.481 31.891 31.700 -0.483 0.000 0.875 241 T N -1.766 112.758 114.554 -0.050 0.000 2.990 241 T HA 0.527 4.879 4.350 0.004 0.000 0.250 241 T C 0.439 174.967 174.700 -0.287 0.000 1.041 241 T CA 0.101 62.195 62.100 -0.011 0.000 1.010 241 T CB 0.157 69.194 68.868 0.280 0.000 1.003 241 T HN 0.511 nan 8.240 nan 0.000 0.499 242 A N 0.718 123.312 122.820 -0.375 0.000 2.549 242 A HA 0.788 5.110 4.320 0.004 0.000 0.297 242 A C -1.561 175.903 177.584 -0.201 0.000 1.061 242 A CA -0.975 50.806 52.037 -0.426 0.000 0.690 242 A CB 1.285 19.830 19.000 -0.759 0.000 1.287 242 A HN 0.407 nan 8.150 nan 0.000 0.402 243 I N 1.283 121.786 120.570 -0.113 0.000 2.569 243 I HA 0.373 4.545 4.170 0.004 0.000 0.290 243 I C -1.416 174.743 176.117 0.071 0.000 1.088 243 I CA -0.357 60.917 61.300 -0.044 0.000 1.047 243 I CB 2.166 40.114 38.000 -0.086 0.000 1.237 243 I HN 0.665 nan 8.210 nan 0.000 0.421 244 F N 7.924 127.850 119.950 -0.039 0.000 2.385 244 F HA 0.652 5.182 4.527 0.004 0.000 0.360 244 F C -0.838 175.045 175.800 0.139 0.000 1.122 244 F CA -0.737 57.263 58.000 0.000 0.000 1.090 244 F CB 1.021 39.960 39.000 -0.103 0.000 1.150 244 F HN 0.058 nan 8.300 nan 0.000 0.472 245 V N 6.060 125.767 119.914 -0.345 0.000 2.547 245 V HA 0.408 4.530 4.120 0.004 0.000 0.299 245 V C 0.973 176.764 176.094 -0.505 0.000 1.040 245 V CA -0.184 61.916 62.300 -0.334 0.000 0.913 245 V CB 1.426 33.145 31.823 -0.173 0.000 0.992 245 V HN 0.935 nan 8.190 nan 0.000 0.449 246 G N 2.317 110.907 108.800 -0.350 0.000 2.920 246 G HA2 0.193 4.155 3.960 0.004 0.000 0.208 246 G HA3 0.193 4.155 3.960 0.004 0.000 0.208 246 G C 0.472 175.331 174.900 -0.069 0.000 1.159 246 G CA 0.403 45.342 45.100 -0.268 0.000 0.784 246 G HN 0.615 nan 8.290 nan 0.000 0.535 247 T N -0.605 113.935 114.554 -0.024 0.000 2.956 247 T HA 0.268 4.620 4.350 0.004 0.000 0.312 247 T C -0.111 174.616 174.700 0.045 0.000 1.151 247 T CA -0.579 61.559 62.100 0.063 0.000 1.024 247 T CB 2.177 71.143 68.868 0.164 0.000 1.140 247 T HN -0.132 nan 8.240 nan 0.000 0.473 248 D N 1.192 121.629 120.400 0.061 0.000 2.117 248 D HA -0.013 4.629 4.640 0.004 0.000 0.198 248 D C 1.112 177.444 176.300 0.053 0.000 0.982 248 D CA 1.106 55.133 54.000 0.045 0.000 0.828 248 D CB 0.173 41.003 40.800 0.050 0.000 0.967 248 D HN 0.624 nan 8.370 nan 0.000 0.464 252 L N 1.237 122.428 121.223 -0.053 0.000 2.093 252 L HA 0.072 4.414 4.340 0.004 0.000 0.208 252 L C 2.558 179.293 176.870 -0.225 0.000 1.085 252 L CA 2.433 57.204 54.840 -0.114 0.000 0.755 252 L CB -0.517 41.573 42.059 0.052 0.000 0.904 252 L HN 0.526 nan 8.230 nan 0.000 0.435 253 G N -1.556 107.100 108.800 -0.241 0.000 2.403 253 G HA2 -0.132 3.830 3.960 0.004 0.000 0.216 253 G HA3 -0.132 3.830 3.960 0.004 0.000 0.216 253 G C 1.594 176.292 174.900 -0.337 0.000 1.154 253 G CA 0.845 45.561 45.100 -0.640 0.000 0.784 253 G HN 0.235 nan 8.290 nan 0.000 0.538 254 V N 1.227 121.009 119.914 -0.221 0.000 2.261 254 V HA -0.153 3.970 4.120 0.004 0.000 0.246 254 V C 2.768 178.791 176.094 -0.119 0.000 1.047 254 V CA 1.531 63.738 62.300 -0.155 0.000 1.015 254 V CB -0.442 31.304 31.823 -0.128 0.000 0.642 254 V HN 0.375 nan 8.190 nan 0.000 0.446 255 I N -0.330 120.162 120.570 -0.131 0.000 2.099 255 I HA -0.333 3.839 4.170 0.004 0.000 0.239 255 I C 2.481 178.609 176.117 0.018 0.000 1.066 255 I CA 2.257 63.510 61.300 -0.077 0.000 1.324 255 I CB -0.663 37.268 38.000 -0.114 0.000 1.037 255 I HN 0.410 nan 8.210 nan 0.000 0.401 256 H N -0.106 118.966 119.070 0.003 0.000 2.387 256 H HA -0.114 4.444 4.556 0.003 0.000 0.299 256 H C 2.373 177.682 175.328 -0.031 0.000 1.090 256 H CA 0.704 56.761 56.048 0.016 0.000 1.332 256 H CB -0.300 29.517 29.762 0.092 0.000 1.386 256 H HN 0.437 nan 8.280 nan 0.000 0.516 257 G N 0.466 109.280 108.800 0.023 0.000 2.422 257 G HA2 -0.259 3.704 3.960 0.004 0.000 0.218 257 G HA3 -0.259 3.704 3.960 0.004 0.000 0.218 257 G C 1.848 176.744 174.900 -0.008 0.000 1.146 257 G CA 0.729 45.813 45.100 -0.026 0.000 0.769 257 G HN 0.479 nan 8.290 nan 0.000 0.547 258 A N 0.033 122.850 122.820 -0.005 0.000 2.016 258 A HA 0.072 4.394 4.320 0.004 0.000 0.217 258 A C 2.299 179.896 177.584 0.021 0.000 1.162 258 A CA 1.517 53.553 52.037 -0.001 0.000 0.662 258 A CB -0.199 18.794 19.000 -0.012 0.000 0.812 258 A HN 0.450 nan 8.150 nan 0.000 0.450 259 Q N -0.288 119.541 119.800 0.049 0.000 2.137 259 Q HA -0.106 4.236 4.340 0.004 0.000 0.198 259 Q C 0.786 176.807 176.000 0.036 0.000 0.960 259 Q CA 1.113 56.948 55.803 0.054 0.000 0.847 259 Q CB -0.107 28.685 28.738 0.090 0.000 0.915 259 Q HN 0.536 nan 8.270 nan 0.000 0.448 260 D N 0.232 120.653 120.400 0.035 0.000 2.378 260 D HA -0.074 4.568 4.640 0.004 0.000 0.222 260 D C 1.189 177.496 176.300 0.012 0.000 0.980 260 D CA 0.642 54.654 54.000 0.020 0.000 0.907 260 D CB 0.159 40.971 40.800 0.019 0.000 0.899 260 D HN 0.036 nan 8.370 nan 0.000 0.527 261 R N -0.436 120.071 120.500 0.011 0.000 2.393 261 R HA 0.197 4.539 4.340 0.004 0.000 0.244 261 R C 1.039 177.345 176.300 0.010 0.000 0.920 261 R CA 0.153 56.257 56.100 0.007 0.000 1.076 261 R CB 0.424 30.725 30.300 0.002 0.000 1.119 261 R HN 0.119 nan 8.270 nan 0.000 0.524 262 G N 1.408 110.216 108.800 0.013 0.000 2.147 262 G HA2 -0.259 3.703 3.960 0.004 0.000 0.244 262 G HA3 -0.259 3.703 3.960 0.004 0.000 0.244 262 G C 0.068 174.978 174.900 0.017 0.000 1.005 262 G CA 0.060 45.169 45.100 0.014 0.000 0.713 262 G HN 0.215 nan 8.290 nan 0.000 0.515 263 L N 0.032 121.265 121.223 0.018 0.000 2.387 263 L HA 0.539 4.882 4.340 0.004 0.000 0.266 263 L C 0.503 177.389 176.870 0.025 0.000 1.059 263 L CA -1.074 53.777 54.840 0.019 0.000 0.801 263 L CB 1.321 43.389 42.059 0.014 0.000 1.223 263 L HN 0.273 nan 8.230 nan 0.000 0.456 264 N N 0.631 119.348 118.700 0.027 0.000 2.321 264 N HA 0.349 5.091 4.740 0.004 0.000 0.299 264 N C -1.537 173.993 175.510 0.034 0.000 1.048 264 N CA -0.367 52.702 53.050 0.032 0.000 0.836 264 N CB 2.120 40.626 38.487 0.032 0.000 1.269 264 N HN 0.207 nan 8.380 nan 0.000 0.486 265 V N 5.279 125.216 119.914 0.038 0.000 2.370 265 V HA 0.438 4.560 4.120 0.004 0.000 0.283 265 V C -1.554 174.567 176.094 0.044 0.000 1.023 265 V CA -1.117 61.206 62.300 0.038 0.000 0.857 265 V CB 1.660 33.504 31.823 0.034 0.000 0.985 265 V HN 0.672 nan 8.190 nan 0.000 0.443 266 P HA 0.173 nan 4.420 nan 0.000 0.290 266 P C 0.530 177.871 177.300 0.067 0.000 1.447 266 P CA -0.128 63.007 63.100 0.058 0.000 1.127 266 P CB 0.519 32.263 31.700 0.073 0.000 1.555 267 N N 0.791 119.524 118.700 0.054 0.000 2.272 267 N HA -0.122 4.620 4.740 0.004 0.000 0.185 267 N C 0.646 176.192 175.510 0.060 0.000 1.014 267 N CA 1.421 54.502 53.050 0.053 0.000 0.870 267 N CB 0.095 38.605 38.487 0.039 0.000 0.975 267 N HN 0.279 nan 8.380 nan 0.000 0.433 268 D N -0.084 120.349 120.400 0.055 0.000 2.999 268 D HA 0.100 4.742 4.640 0.004 0.000 0.273 268 D C 0.213 176.548 176.300 0.057 0.000 1.485 268 D CA -0.080 53.953 54.000 0.055 0.000 1.101 268 D CB -0.348 40.473 40.800 0.036 0.000 1.109 268 D HN -0.060 nan 8.370 nan 0.000 0.368 269 L N 1.985 123.224 121.223 0.026 0.000 2.265 269 L HA 0.264 4.606 4.340 0.004 0.000 0.288 269 L C -0.235 176.629 176.870 -0.010 0.000 1.058 269 L CA -0.125 54.709 54.840 -0.009 0.000 0.809 269 L CB 0.696 42.739 42.059 -0.027 0.000 1.179 269 L HN -0.035 nan 8.230 nan 0.000 0.429 270 E N 5.314 125.486 120.200 -0.045 0.000 2.231 270 E HA 0.542 4.894 4.350 0.004 0.000 0.277 270 E C -0.945 175.627 176.600 -0.047 0.000 0.999 270 E CA -0.400 55.989 56.400 -0.018 0.000 0.827 270 E CB 1.936 31.651 29.700 0.025 0.000 1.101 270 E HN 0.491 nan 8.360 nan 0.000 0.393 271 I N 3.033 123.600 120.570 -0.005 0.000 2.769 271 I HA 0.445 4.617 4.170 0.004 0.000 0.298 271 I C -0.712 175.420 176.117 0.026 0.000 1.128 271 I CA -0.721 60.578 61.300 -0.001 0.000 1.031 271 I CB 1.868 39.856 38.000 -0.020 0.000 1.235 271 I HN 0.341 nan 8.210 nan 0.000 0.423 272 I N 3.091 123.701 120.570 0.067 0.000 2.533 272 I HA 0.557 4.729 4.170 0.004 0.000 0.290 272 I C 0.259 176.431 176.117 0.091 0.000 1.056 272 I CA -0.307 61.047 61.300 0.090 0.000 1.057 272 I CB 2.146 40.250 38.000 0.174 0.000 1.240 272 I HN 0.672 nan 8.210 nan 0.000 0.423 273 G N 4.088 112.908 108.800 0.034 0.000 2.705 273 G HA2 0.700 4.662 3.960 0.004 0.000 0.299 273 G HA3 0.700 4.662 3.960 0.004 0.000 0.299 273 G C -1.714 173.235 174.900 0.082 0.000 1.315 273 G CA -0.328 44.786 45.100 0.024 0.000 1.045 273 G HN 0.341 nan 8.290 nan 0.000 0.517 274 F N -0.872 119.040 119.950 -0.064 0.000 2.565 274 F HA 0.467 4.996 4.527 0.003 0.000 0.313 274 F C 0.140 175.889 175.800 -0.085 0.000 1.091 274 F CA -0.219 57.749 58.000 -0.053 0.000 0.915 274 F CB 2.372 41.333 39.000 -0.065 0.000 1.208 274 F HN 0.568 nan 8.300 nan 0.000 0.453 275 D N 1.176 121.552 120.400 -0.040 0.000 2.413 275 D HA -0.231 4.411 4.640 0.004 0.000 0.171 275 D C 0.221 176.560 176.300 0.064 0.000 0.895 275 D CA 1.207 55.220 54.000 0.021 0.000 0.985 275 D CB -1.277 39.534 40.800 0.019 0.000 1.047 275 D HN 0.662 nan 8.370 nan 0.000 0.486 276 N N 0.419 119.109 118.700 -0.017 0.000 2.707 276 N HA -0.198 4.544 4.740 0.004 0.000 0.253 276 N C -0.944 174.595 175.510 0.049 0.000 0.998 276 N CA 1.569 54.617 53.050 -0.003 0.000 0.751 276 N CB -0.723 37.753 38.487 -0.018 0.000 0.920 276 N HN 0.391 nan 8.380 nan 0.000 0.539 277 T N 0.102 114.698 114.554 0.070 0.000 2.860 277 T HA 0.109 4.462 4.350 0.004 0.000 0.299 277 T C 1.625 176.352 174.700 0.047 0.000 1.045 277 T CA -0.370 61.779 62.100 0.082 0.000 1.071 277 T CB 0.912 69.840 68.868 0.101 0.000 0.985 277 T HN 0.278 nan 8.240 nan 0.000 0.537 278 R N 0.600 121.123 120.500 0.039 0.000 2.185 278 R HA -0.112 4.230 4.340 0.004 0.000 0.247 278 R C 1.972 178.287 176.300 0.023 0.000 1.159 278 R CA 1.247 57.363 56.100 0.025 0.000 0.988 278 R CB -0.442 29.870 30.300 0.019 0.000 0.871 278 R HN 0.555 nan 8.270 nan 0.000 0.458 279 L N -0.346 120.894 121.223 0.028 0.000 2.376 279 L HA -0.079 4.263 4.340 0.004 0.000 0.219 279 L C 2.107 178.990 176.870 0.022 0.000 1.133 279 L CA 0.546 55.401 54.840 0.024 0.000 0.816 279 L CB -0.124 41.952 42.059 0.029 0.000 0.933 279 L HN 0.098 nan 8.230 nan 0.000 0.449 280 S N -0.560 115.152 115.700 0.020 0.000 2.368 280 S HA -0.110 4.362 4.470 0.004 0.000 0.225 280 S C 1.210 175.819 174.600 0.014 0.000 1.030 280 S CA 1.579 59.785 58.200 0.012 0.000 0.999 280 S CB -0.336 62.867 63.200 0.004 0.000 0.844 280 S HN 0.657 nan 8.310 nan 0.000 0.459 284 R N 2.278 122.858 120.500 0.132 0.000 2.473 284 R HA 0.708 5.050 4.340 0.004 0.000 0.303 284 R C -2.847 173.516 176.300 0.106 0.000 1.002 284 R CA -1.522 54.634 56.100 0.094 0.000 0.884 284 R CB 2.138 32.484 30.300 0.077 0.000 1.173 284 R HN 0.736 nan 8.270 nan 0.000 0.464 285 P HA 0.006 nan 4.420 nan 0.000 0.271 285 P C -0.860 176.468 177.300 0.046 0.000 1.218 285 P CA -0.158 62.975 63.100 0.055 0.000 0.780 285 P CB 0.795 32.525 31.700 0.050 0.000 0.901 286 Q N 0.683 120.508 119.800 0.041 0.000 2.349 286 Q HA 0.083 4.426 4.340 0.004 0.000 0.287 286 Q C -0.014 176.000 176.000 0.023 0.000 1.044 286 Q CA -0.219 55.604 55.803 0.032 0.000 0.918 286 Q CB 0.246 29.003 28.738 0.032 0.000 1.242 286 Q HN 0.366 nan 8.270 nan 0.000 0.405 287 L N 2.654 123.883 121.223 0.010 0.000 2.281 287 L HA 0.168 4.511 4.340 0.004 0.000 0.285 287 L C -0.019 176.837 176.870 -0.023 0.000 1.074 287 L CA 0.147 54.984 54.840 -0.005 0.000 0.817 287 L CB 1.125 43.178 42.059 -0.011 0.000 1.168 287 L HN 0.650 nan 8.230 nan 0.000 0.434 288 T N 2.094 116.625 114.554 -0.038 0.000 2.851 288 T HA 0.536 4.888 4.350 0.004 0.000 0.298 288 T C 0.081 174.694 174.700 -0.145 0.000 0.977 288 T CA -0.281 61.750 62.100 -0.116 0.000 1.126 288 T CB 0.746 69.525 68.868 -0.148 0.000 0.916 288 T HN 0.737 nan 8.240 nan 0.000 0.529 289 S N 2.148 117.733 115.700 -0.191 0.000 2.607 289 S HA 0.553 5.025 4.470 0.004 0.000 0.273 289 S C -0.903 173.535 174.600 -0.270 0.000 1.148 289 S CA -0.831 57.264 58.200 -0.175 0.000 0.833 289 S CB 1.667 64.804 63.200 -0.104 0.000 1.130 289 S HN 0.775 nan 8.310 nan 0.000 0.470 290 V N 3.428 123.111 119.914 -0.386 0.000 2.427 290 V HA 0.301 4.423 4.120 0.004 0.000 0.268 290 V C 0.059 175.896 176.094 -0.427 0.000 1.046 290 V CA -0.367 61.613 62.300 -0.533 0.000 0.970 290 V CB 0.954 32.088 31.823 -1.147 0.000 1.001 290 V HN 0.664 nan 8.190 nan 0.000 0.476 291 V N 5.448 125.227 119.914 -0.225 0.000 2.686 291 V HA 0.252 4.375 4.120 0.004 0.000 0.295 291 V C 0.136 176.185 176.094 -0.075 0.000 1.055 291 V CA -0.232 62.002 62.300 -0.110 0.000 1.050 291 V CB 1.284 33.080 31.823 -0.046 0.000 0.984 291 V HN 0.940 nan 8.190 nan 0.000 0.482 292 Q N 5.468 125.272 119.800 0.006 0.000 2.325 292 Q HA 0.442 4.784 4.340 0.004 0.000 0.270 292 Q C -2.219 173.841 176.000 0.101 0.000 1.020 292 Q CA -1.663 54.185 55.803 0.076 0.000 0.785 292 Q CB 2.143 31.001 28.738 0.200 0.000 1.259 292 Q HN 0.655 nan 8.270 nan 0.000 0.452 296 D N 1.589 121.974 120.400 -0.025 0.000 2.144 296 D HA -0.083 4.559 4.640 0.004 0.000 0.199 296 D C 2.119 178.359 176.300 -0.100 0.000 0.984 296 D CA 2.153 56.105 54.000 -0.079 0.000 0.834 296 D CB -0.043 40.788 40.800 0.052 0.000 0.955 296 D HN 0.538 nan 8.370 nan 0.000 0.465 297 I N 0.633 121.174 120.570 -0.048 0.000 2.179 297 I HA -0.182 3.990 4.170 0.004 0.000 0.242 297 I C 2.444 178.525 176.117 -0.060 0.000 1.088 297 I CA 1.412 62.703 61.300 -0.015 0.000 1.357 297 I CB -0.390 37.629 38.000 0.033 0.000 1.051 297 I HN 0.036 nan 8.210 nan 0.000 0.409 298 G N 0.097 108.822 108.800 -0.126 0.000 2.403 298 G HA2 -0.130 3.832 3.960 0.004 0.000 0.216 298 G HA3 -0.130 3.832 3.960 0.004 0.000 0.216 298 G C 1.822 176.621 174.900 -0.168 0.000 1.154 298 G CA 0.746 45.768 45.100 -0.129 0.000 0.784 298 G HN 0.482 nan 8.290 nan 0.000 0.538 299 A N 0.275 122.885 122.820 -0.349 0.000 1.872 299 A HA 0.163 4.485 4.320 0.004 0.000 0.214 299 A C 2.519 180.041 177.584 -0.103 0.000 1.187 299 A CA 1.533 53.387 52.037 -0.306 0.000 0.614 299 A CB -0.621 17.976 19.000 -0.672 0.000 0.826 299 A HN 0.219 nan 8.150 nan 0.000 0.442 300 V N 0.289 120.146 119.914 -0.096 0.000 2.568 300 V HA -0.098 4.024 4.120 0.004 0.000 0.253 300 V C 1.849 177.947 176.094 0.006 0.000 1.072 300 V CA 0.990 63.277 62.300 -0.020 0.000 1.084 300 V CB -1.638 30.181 31.823 -0.006 0.000 0.676 300 V HN 0.628 nan 8.190 nan 0.000 0.469 304 L N 2.030 123.250 121.223 -0.006 0.000 2.017 304 L HA 0.084 4.426 4.340 0.004 0.000 0.208 304 L C 2.032 178.864 176.870 -0.064 0.000 1.073 304 L CA 1.820 56.625 54.840 -0.058 0.000 0.745 304 L CB -0.594 41.477 42.059 0.021 0.000 0.894 304 L HN 0.389 nan 8.230 nan 0.000 0.432 305 L N -0.977 120.267 121.223 0.035 0.000 2.131 305 L HA -0.158 4.184 4.340 0.004 0.000 0.210 305 L C 2.241 179.120 176.870 0.014 0.000 1.092 305 L CA 2.093 56.984 54.840 0.085 0.000 0.759 305 L CB -0.805 41.280 42.059 0.044 0.000 0.903 305 L HN 0.320 nan 8.230 nan 0.000 0.435 306 T N -0.888 113.645 114.554 -0.034 0.000 2.867 306 T HA -0.142 4.210 4.350 0.004 0.000 0.268 306 T C 1.850 176.535 174.700 -0.026 0.000 1.057 306 T CA 1.292 63.380 62.100 -0.020 0.000 1.136 306 T CB -0.029 68.839 68.868 -0.001 0.000 0.874 306 T HN 0.344 nan 8.240 nan 0.000 0.466 307 K N -0.045 120.295 120.400 -0.099 0.000 1.984 307 K HA 0.003 4.325 4.320 0.004 0.000 0.209 307 K C 0.633 177.150 176.600 -0.139 0.000 1.046 307 K CA 0.876 57.064 56.287 -0.165 0.000 0.934 307 K CB -0.236 32.077 32.500 -0.312 0.000 0.717 307 K HN 0.292 nan 8.250 nan 0.000 0.438 311 K N 0.458 120.877 120.400 0.031 0.000 3.349 311 K HA -0.241 4.081 4.320 0.004 0.000 0.310 311 K C -0.316 176.296 176.600 0.019 0.000 1.267 311 K CA 1.544 57.856 56.287 0.043 0.000 0.920 311 K CB -1.412 31.110 32.500 0.036 0.000 1.240 311 K HN 0.609 nan 8.250 nan 0.000 0.453 312 E N 1.469 121.663 120.200 -0.011 0.000 2.528 312 E HA 0.009 4.361 4.350 0.004 0.000 0.237 312 E C 0.141 176.706 176.600 -0.057 0.000 1.408 312 E CA 0.218 56.603 56.400 -0.025 0.000 1.571 312 E CB -0.042 29.643 29.700 -0.024 0.000 1.395 312 E HN 0.195 nan 8.360 nan 0.000 0.438 313 T N 0.156 114.685 114.554 -0.042 0.000 2.704 313 T HA -0.131 4.221 4.350 0.004 0.000 0.251 313 T C -0.011 174.654 174.700 -0.059 0.000 1.019 313 T CA 0.127 62.198 62.100 -0.049 0.000 1.146 313 T CB 0.232 69.131 68.868 0.050 0.000 1.043 313 T HN 0.190 nan 8.240 nan 0.000 0.466 314 V N 4.558 124.419 119.914 -0.089 0.000 2.914 314 V HA 0.342 4.464 4.120 0.004 0.000 0.314 314 V C -0.182 175.911 176.094 -0.002 0.000 1.084 314 V CA -0.924 61.346 62.300 -0.051 0.000 0.963 314 V CB 2.260 34.033 31.823 -0.083 0.000 1.025 314 V HN 0.905 nan 8.190 nan 0.000 0.432 315 D N 2.820 123.225 120.400 0.008 0.000 2.885 315 D HA 0.259 4.902 4.640 0.004 0.000 0.234 315 D C 0.006 176.324 176.300 0.029 0.000 1.129 315 D CA 0.358 54.373 54.000 0.025 0.000 0.991 315 D CB -0.185 40.627 40.800 0.019 0.000 1.137 315 D HN 0.591 nan 8.370 nan 0.000 0.459 316 S N -1.690 114.034 115.700 0.040 0.000 2.705 316 S HA 0.062 4.535 4.470 0.004 0.000 0.163 316 S C 0.316 174.960 174.600 0.073 0.000 0.785 316 S CA -0.795 57.433 58.200 0.047 0.000 0.990 316 S CB 0.290 63.508 63.200 0.030 0.000 1.526 316 S HN -0.010 nan 8.310 nan 0.000 0.434 317 S N 0.951 116.714 115.700 0.105 0.000 2.535 317 S HA 0.362 4.834 4.470 0.004 0.000 0.214 317 S C 0.156 174.827 174.600 0.119 0.000 0.980 317 S CA 0.112 58.408 58.200 0.160 0.000 0.907 317 S CB -0.242 63.070 63.200 0.187 0.000 0.790 317 S HN 0.656 nan 8.310 nan 0.000 0.510 318 I N 2.190 122.813 120.570 0.088 0.000 2.621 318 I HA 0.331 4.503 4.170 0.004 0.000 0.276 318 I C -0.637 175.524 176.117 0.075 0.000 1.118 318 I CA -0.420 60.928 61.300 0.080 0.000 1.159 318 I CB 1.267 39.308 38.000 0.068 0.000 1.357 318 I HN -0.160 nan 8.210 nan 0.000 0.513 319 V N 4.048 124.009 119.914 0.078 0.000 2.508 319 V HA 0.254 4.377 4.120 0.004 0.000 0.281 319 V C 0.296 176.435 176.094 0.075 0.000 1.041 319 V CA -0.345 61.996 62.300 0.069 0.000 1.016 319 V CB 1.028 32.888 31.823 0.062 0.000 0.984 319 V HN 0.653 nan 8.190 nan 0.000 0.478 320 Q N 4.335 124.175 119.800 0.067 0.000 2.339 320 Q HA 0.553 4.896 4.340 0.004 0.000 0.268 320 Q C -1.201 174.835 176.000 0.061 0.000 1.027 320 Q CA -0.458 55.389 55.803 0.072 0.000 0.759 320 Q CB 1.372 30.154 28.738 0.074 0.000 1.244 320 Q HN 0.743 nan 8.270 nan 0.000 0.464 321 L N 5.636 126.896 121.223 0.062 0.000 2.375 321 L HA 0.567 4.910 4.340 0.004 0.000 0.271 321 L C -1.866 175.040 176.870 0.060 0.000 1.107 321 L CA -2.055 52.816 54.840 0.052 0.000 0.806 321 L CB 0.600 42.689 42.059 0.051 0.000 1.146 321 L HN 0.525 nan 8.230 nan 0.000 0.447 322 P HA 0.114 nan 4.420 nan 0.000 0.272 322 P C -1.141 176.175 177.300 0.027 0.000 1.230 322 P CA -0.008 63.096 63.100 0.007 0.000 0.788 322 P CB 0.730 32.405 31.700 -0.041 0.000 0.949 323 H N 0.522 119.579 119.070 -0.022 0.000 2.995 323 H HA 0.790 5.348 4.556 0.004 0.000 0.305 323 H C -0.155 175.151 175.328 -0.037 0.000 1.510 323 H CA -0.919 55.100 56.048 -0.048 0.000 1.376 323 H CB 1.892 31.606 29.762 -0.080 0.000 1.918 323 H HN 0.548 nan 8.280 nan 0.000 0.709 324 R N -0.284 120.244 120.500 0.047 0.000 2.829 324 R HA 0.514 4.856 4.340 0.004 0.000 0.283 324 R C -1.744 174.560 176.300 0.007 0.000 1.013 324 R CA -0.843 55.258 56.100 0.003 0.000 0.848 324 R CB 0.767 31.057 30.300 -0.017 0.000 1.291 324 R HN 0.472 nan 8.270 nan 0.000 0.496 325 I N 0.581 121.143 120.570 -0.014 0.000 2.474 325 I HA 0.306 4.478 4.170 0.004 0.000 0.294 325 I C -0.659 175.347 176.117 -0.186 0.000 1.005 325 I CA -0.949 60.231 61.300 -0.199 0.000 1.113 325 I CB 2.141 39.905 38.000 -0.394 0.000 1.289 325 I HN 0.581 nan 8.210 nan 0.000 0.436 326 E N 5.779 125.837 120.200 -0.237 0.000 2.035 326 E HA 0.354 4.706 4.350 0.004 0.000 0.271 326 E C -1.411 175.080 176.600 -0.181 0.000 0.953 326 E CA -0.422 55.918 56.400 -0.100 0.000 0.777 326 E CB 0.298 29.960 29.700 -0.064 0.000 1.104 326 E HN 0.191 nan 8.360 nan 0.000 0.408 327 F N 4.765 124.716 119.950 0.001 0.000 2.445 327 F HA 0.353 4.883 4.527 0.004 0.000 0.359 327 F C 1.311 177.117 175.800 0.010 0.000 1.101 327 F CA -0.181 57.824 58.000 0.008 0.000 1.177 327 F CB 0.557 39.562 39.000 0.008 0.000 1.110 327 F HN 0.323 nan 8.300 nan 0.000 0.522 328 R N 1.580 122.158 120.500 0.130 0.000 2.769 328 R HA 0.309 4.652 4.340 0.004 0.000 0.117 328 R C 0.819 177.178 176.300 0.098 0.000 1.152 328 R CA -0.404 55.751 56.100 0.091 0.000 0.887 328 R CB -0.337 29.990 30.300 0.044 0.000 1.099 328 R HN 0.308 nan 8.270 nan 0.000 0.398 329 Q N 0.708 120.549 119.800 0.069 0.000 2.384 329 Q HA 0.103 4.446 4.340 0.004 0.000 0.207 329 Q C 1.475 177.513 176.000 0.064 0.000 0.904 329 Q CA 0.690 56.532 55.803 0.065 0.000 0.933 329 Q CB 0.104 28.873 28.738 0.051 0.000 1.077 329 Q HN 0.592 nan 8.270 nan 0.000 0.522 330 S N -0.848 114.886 115.700 0.056 0.000 2.555 330 S HA 0.003 4.475 4.470 0.004 0.000 0.230 330 S C 0.901 175.540 174.600 0.066 0.000 0.978 330 S CA 0.489 58.717 58.200 0.047 0.000 0.934 330 S CB -0.468 62.747 63.200 0.024 0.000 0.766 330 S HN 0.338 nan 8.310 nan 0.000 0.533 331 T N -1.670 112.944 114.554 0.100 0.000 2.901 331 T HA 0.567 4.920 4.350 0.004 0.000 0.293 331 T C -0.693 174.083 174.700 0.126 0.000 1.084 331 T CA -1.169 61.011 62.100 0.134 0.000 1.008 331 T CB 1.769 70.758 68.868 0.201 0.000 1.170 331 T HN 0.107 nan 8.240 nan 0.000 0.509 332 K N 0.000 120.470 120.400 0.117 0.000 2.780 332 K HA 0.000 4.322 4.320 0.004 0.000 0.191 332 K CA 0.000 56.333 56.287 0.076 0.000 0.838 332 K CB 0.000 32.536 32.500 0.061 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543