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 3fht_1_A DATA FIRST_RESID 75 DATA SEQUENCE NQVEVLQRDP NSPLYSVKSF EELRLKPQLL QGVYAMGFNR PSKIQENALP DATA SEQUENCE LMLAEPPQNL IAQSQSGTGK TAAFVLAMLS QVEPANKYPQ CLCLSPTYEL DATA SEQUENCE ALQTGKVIEQ MGKFYPELKL AYAVRGNKLE RGQKISEQIV IGTPGTVLDW DATA SEQUENCE CSKLKFIDPK KIKVFVLDEA DVMIATQGHQ DQSIRIQRML PRNCQMLLFS DATA SEQUENCE ATFEDSVWKF AQKVVPDPNV IKLKREEETL DTIKQYYVLC SSRDEKFQAL DATA SEQUENCE CNLYGAITIA QAMIFCHTRK TASWLAAELS KEGHQVALLS GEMMVEQRAA DATA SEQUENCE VIERFREGKE KVLVTTNVCA RGIDVEQVSV VINFDLPVDK DGNPDNETYL DATA SEQUENCE HRIGRTGRFG KRGLAVNMVD SKHSMNILNR IQEHFNKKIE RL 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 75 N HA 0.000 nan 4.740 nan 0.000 0.220 75 N C 0.000 175.536 175.510 0.044 0.000 1.280 75 N CA 0.000 53.076 53.050 0.044 0.000 0.885 75 N CB 0.000 38.507 38.487 0.034 0.000 1.341 76 Q N 1.100 120.927 119.800 0.045 0.000 2.119 76 Q HA 0.193 4.515 4.340 -0.031 0.000 0.201 76 Q C 1.782 177.814 176.000 0.052 0.000 0.972 76 Q CA 1.677 57.505 55.803 0.040 0.000 0.847 76 Q CB -0.411 28.348 28.738 0.035 0.000 0.903 76 Q HN 0.397 nan 8.270 nan 0.000 0.433 77 V N 0.512 120.477 119.914 0.084 0.000 2.261 77 V HA -0.267 3.834 4.120 -0.031 0.000 0.246 77 V C 2.233 178.388 176.094 0.101 0.000 1.047 77 V CA 2.189 64.564 62.300 0.124 0.000 1.015 77 V CB -0.635 31.313 31.823 0.207 0.000 0.642 77 V HN 0.484 nan 8.190 nan 0.000 0.446 78 E N 0.005 120.257 120.200 0.086 0.000 2.070 78 E HA -0.227 4.104 4.350 -0.031 0.000 0.197 78 E C 2.206 178.843 176.600 0.061 0.000 1.004 78 E CA 1.970 58.413 56.400 0.072 0.000 0.805 78 E CB -0.075 29.660 29.700 0.059 0.000 0.744 78 E HN 0.417 nan 8.360 nan 0.000 0.451 79 V N 1.131 121.074 119.914 0.048 0.000 2.295 79 V HA -0.262 3.839 4.120 -0.031 0.000 0.246 79 V C 2.462 178.580 176.094 0.040 0.000 1.049 79 V CA 1.551 63.874 62.300 0.038 0.000 1.024 79 V CB -0.400 31.437 31.823 0.024 0.000 0.648 79 V HN 0.337 nan 8.190 nan 0.000 0.447 80 L N -0.554 120.689 121.223 0.034 0.000 2.141 80 L HA -0.192 4.129 4.340 -0.031 0.000 0.209 80 L C 2.483 179.388 176.870 0.058 0.000 1.094 80 L CA 1.405 56.256 54.840 0.019 0.000 0.763 80 L CB -0.478 41.569 42.059 -0.021 0.000 0.908 80 L HN 0.382 nan 8.230 nan 0.000 0.437 81 Q N -0.516 119.331 119.800 0.077 0.000 2.482 81 Q HA -0.057 4.264 4.340 -0.031 0.000 0.209 81 Q C 1.747 177.868 176.000 0.201 0.000 0.961 81 Q CA 0.380 56.248 55.803 0.108 0.000 0.945 81 Q CB 0.205 28.983 28.738 0.066 0.000 1.012 81 Q HN 0.441 nan 8.270 nan 0.000 0.515 82 R N 0.222 120.829 120.500 0.178 0.000 2.312 82 R HA 0.032 4.353 4.340 -0.031 0.000 0.205 82 R C -0.034 176.362 176.300 0.159 0.000 0.904 82 R CA 0.022 56.248 56.100 0.209 0.000 1.052 82 R CB 0.517 30.879 30.300 0.103 0.000 1.014 82 R HN 0.060 nan 8.270 nan 0.000 0.503 83 D N 1.307 121.754 120.400 0.078 0.000 2.317 83 D HA 0.088 4.709 4.640 -0.031 0.000 0.234 83 D C -1.674 174.402 176.300 -0.374 0.000 1.112 83 D CA -2.449 51.485 54.000 -0.110 0.000 0.840 83 D CB 1.770 42.535 40.800 -0.060 0.000 1.078 83 D HN -0.086 nan 8.370 nan 0.000 0.486 84 P HA -0.069 nan 4.420 nan 0.000 0.226 84 P C 0.513 177.564 177.300 -0.415 0.000 1.153 84 P CA 0.459 62.954 63.100 -1.009 0.000 0.777 84 P CB 0.467 31.741 31.700 -0.710 0.000 0.794 85 N N -0.437 118.118 118.700 -0.243 0.000 2.494 85 N HA -0.032 4.689 4.740 -0.031 0.000 0.182 85 N C 0.852 176.310 175.510 -0.086 0.000 1.076 85 N CA 0.502 53.473 53.050 -0.132 0.000 0.908 85 N CB -0.295 38.132 38.487 -0.100 0.000 0.967 85 N HN 0.123 nan 8.380 nan 0.000 0.449 86 S N 1.581 117.236 115.700 -0.075 0.000 2.562 86 S HA 0.258 4.709 4.470 -0.031 0.000 0.275 86 S C -1.589 173.005 174.600 -0.011 0.000 1.281 86 S CA -1.569 56.607 58.200 -0.040 0.000 1.045 86 S CB 1.310 64.492 63.200 -0.030 0.000 0.962 86 S HN -0.030 nan 8.310 nan 0.000 0.503 87 P HA -0.007 nan 4.420 nan 0.000 0.231 87 P C 0.795 178.045 177.300 -0.085 0.000 1.158 87 P CA 0.749 63.824 63.100 -0.042 0.000 0.763 87 P CB -0.040 31.624 31.700 -0.060 0.000 0.805 88 L N -2.568 118.576 121.223 -0.130 0.000 2.592 88 L HA 0.134 4.455 4.340 -0.031 0.000 0.227 88 L C 1.115 177.958 176.870 -0.046 0.000 1.127 88 L CA -0.357 54.353 54.840 -0.217 0.000 0.884 88 L CB -0.581 41.241 42.059 -0.395 0.000 1.065 88 L HN -0.053 nan 8.230 nan 0.000 0.457 89 Y N 0.938 121.179 120.300 -0.098 0.000 2.304 89 Y HA 0.353 4.881 4.550 -0.036 0.000 0.328 89 Y C 0.231 176.096 175.900 -0.059 0.000 1.123 89 Y CA -0.373 57.689 58.100 -0.064 0.000 1.218 89 Y CB 1.291 39.720 38.460 -0.052 0.000 1.207 89 Y HN -0.107 nan 8.280 nan 0.000 0.495 90 S N 4.490 119.766 115.700 -0.706 0.000 2.538 90 S HA 0.386 4.837 4.470 -0.031 0.000 0.288 90 S C 0.063 174.166 174.600 -0.829 0.000 1.108 90 S CA -0.722 57.121 58.200 -0.595 0.000 0.971 90 S CB 1.348 64.340 63.200 -0.346 0.000 1.041 90 S HN 0.665 nan 8.310 nan 0.000 0.483 91 V N 4.032 123.651 119.914 -0.492 0.000 2.515 91 V HA 0.027 4.128 4.120 -0.031 0.000 0.250 91 V C 1.065 177.039 176.094 -0.200 0.000 1.058 91 V CA 1.496 63.633 62.300 -0.271 0.000 1.064 91 V CB -0.595 31.201 31.823 -0.046 0.000 0.675 91 V HN 0.689 nan 8.190 nan 0.000 0.461 92 K N 0.245 120.531 120.400 -0.191 0.000 2.156 92 K HA 0.491 4.792 4.320 -0.031 0.000 0.250 92 K C 0.179 176.672 176.600 -0.179 0.000 0.955 92 K CA -0.200 56.007 56.287 -0.134 0.000 0.855 92 K CB 1.936 34.380 32.500 -0.093 0.000 1.101 92 K HN 0.352 nan 8.250 nan 0.000 0.434 93 S N 0.319 115.954 115.700 -0.110 0.000 2.681 93 S HA 0.208 4.659 4.470 -0.031 0.000 0.270 93 S C 0.997 175.553 174.600 -0.072 0.000 1.209 93 S CA -0.479 57.665 58.200 -0.093 0.000 0.988 93 S CB 0.193 63.410 63.200 0.029 0.000 1.006 93 S HN 0.476 nan 8.310 nan 0.000 0.558 94 F N 1.149 121.147 119.950 0.080 0.000 2.161 94 F HA -0.049 4.458 4.527 -0.033 0.000 0.300 94 F C 2.647 178.476 175.800 0.048 0.000 1.089 94 F CA 1.594 59.623 58.000 0.049 0.000 1.282 94 F CB -0.594 38.404 39.000 -0.003 0.000 1.010 94 F HN 0.577 nan 8.300 nan 0.000 0.485 95 E N 0.387 120.750 120.200 0.271 0.000 2.118 95 E HA -0.220 4.111 4.350 -0.031 0.000 0.195 95 E C 1.897 178.560 176.600 0.105 0.000 0.992 95 E CA 1.382 57.886 56.400 0.174 0.000 0.804 95 E CB -0.529 29.262 29.700 0.151 0.000 0.741 95 E HN 0.579 nan 8.360 nan 0.000 0.458 96 E N 0.221 120.466 120.200 0.076 0.000 2.427 96 E HA 0.001 4.332 4.350 -0.031 0.000 0.196 96 E C 1.846 178.470 176.600 0.040 0.000 1.028 96 E CA 0.030 56.455 56.400 0.041 0.000 0.864 96 E CB 0.063 29.770 29.700 0.012 0.000 0.813 96 E HN 0.198 nan 8.360 nan 0.000 0.514 97 L N 0.069 121.328 121.223 0.060 0.000 2.554 97 L HA 0.116 4.437 4.340 -0.031 0.000 0.226 97 L C 0.275 177.189 176.870 0.072 0.000 1.137 97 L CA 0.102 54.981 54.840 0.064 0.000 0.863 97 L CB -0.057 42.056 42.059 0.091 0.000 0.985 97 L HN 0.045 nan 8.230 nan 0.000 0.451 98 R N 0.162 120.706 120.500 0.072 0.000 3.423 98 R HA -0.148 4.173 4.340 -0.031 0.000 0.271 98 R C -0.409 175.927 176.300 0.061 0.000 1.093 98 R CA 0.107 56.243 56.100 0.060 0.000 0.730 98 R CB -2.387 27.942 30.300 0.048 0.000 1.190 98 R HN 0.269 nan 8.270 nan 0.000 0.437 99 L N 1.104 122.366 121.223 0.066 0.000 2.439 99 L HA 0.152 4.473 4.340 -0.031 0.000 0.269 99 L C 1.057 177.948 176.870 0.034 0.000 1.179 99 L CA -0.141 54.730 54.840 0.052 0.000 0.828 99 L CB 0.382 42.462 42.059 0.035 0.000 1.106 99 L HN 0.077 nan 8.230 nan 0.000 0.467 100 K N 2.865 123.293 120.400 0.046 0.000 2.527 100 K HA -0.062 4.239 4.320 -0.031 0.000 0.278 100 K C -1.593 175.002 176.600 -0.008 0.000 0.981 100 K CA -0.877 55.437 56.287 0.044 0.000 1.009 100 K CB 0.240 32.805 32.500 0.108 0.000 0.895 100 K HN 0.316 nan 8.250 nan 0.000 0.493 101 P HA -0.190 nan 4.420 nan 0.000 0.215 101 P C 0.695 177.906 177.300 -0.148 0.000 1.157 101 P CA 1.326 64.381 63.100 -0.075 0.000 0.868 101 P CB 0.223 31.885 31.700 -0.064 0.000 0.788 102 Q N -0.771 118.910 119.800 -0.198 0.000 2.197 102 Q HA -0.144 4.177 4.340 -0.031 0.000 0.207 102 Q C 2.078 177.967 176.000 -0.186 0.000 0.984 102 Q CA 1.258 56.876 55.803 -0.307 0.000 0.869 102 Q CB -0.938 27.343 28.738 -0.761 0.000 0.906 102 Q HN 0.290 nan 8.270 nan 0.000 0.426 103 L N -0.691 120.471 121.223 -0.101 0.000 2.131 103 L HA -0.087 4.234 4.340 -0.031 0.000 0.206 103 L C 2.100 178.848 176.870 -0.204 0.000 1.087 103 L CA 0.654 55.451 54.840 -0.072 0.000 0.767 103 L CB -0.427 41.634 42.059 0.003 0.000 0.917 103 L HN 0.240 nan 8.230 nan 0.000 0.441 104 L N -0.361 120.719 121.223 -0.237 0.000 2.083 104 L HA -0.234 4.088 4.340 -0.031 0.000 0.209 104 L C 2.720 179.305 176.870 -0.474 0.000 1.083 104 L CA 1.334 55.912 54.840 -0.437 0.000 0.752 104 L CB -0.470 41.430 42.059 -0.265 0.000 0.899 104 L HN 0.375 nan 8.230 nan 0.000 0.433 105 Q N -0.378 119.232 119.800 -0.317 0.000 2.096 105 Q HA -0.173 4.148 4.340 -0.031 0.000 0.204 105 Q C 2.290 178.133 176.000 -0.263 0.000 0.982 105 Q CA 1.566 57.122 55.803 -0.413 0.000 0.850 105 Q CB -0.423 27.850 28.738 -0.775 0.000 0.901 105 Q HN 0.611 nan 8.270 nan 0.000 0.422 106 G N 0.008 108.779 108.800 -0.048 0.000 2.422 106 G HA2 -0.198 3.743 3.960 -0.031 0.000 0.218 106 G HA3 -0.198 3.743 3.960 -0.031 0.000 0.218 106 G C 1.490 176.267 174.900 -0.205 0.000 1.146 106 G CA 0.729 45.877 45.100 0.079 0.000 0.769 106 G HN 0.192 nan 8.290 nan 0.000 0.547 107 V N 0.056 119.725 119.914 -0.409 0.000 2.270 107 V HA -0.155 3.946 4.120 -0.031 0.000 0.245 107 V C 2.466 178.237 176.094 -0.538 0.000 1.043 107 V CA 1.489 63.406 62.300 -0.639 0.000 1.014 107 V CB -0.678 30.532 31.823 -1.022 0.000 0.645 107 V HN 0.407 nan 8.190 nan 0.000 0.447 108 Y N 0.711 120.825 120.300 -0.309 0.000 2.224 108 Y HA -0.093 4.437 4.550 -0.033 0.000 0.289 108 Y C 2.516 178.307 175.900 -0.183 0.000 1.146 108 Y CA 0.707 58.685 58.100 -0.203 0.000 1.182 108 Y CB -1.398 36.970 38.460 -0.153 0.000 0.983 108 Y HN 0.207 nan 8.280 nan 0.000 0.524 109 A N -0.084 122.726 122.820 -0.016 0.000 1.972 109 A HA -0.185 4.116 4.320 -0.031 0.000 0.219 109 A C 2.209 179.722 177.584 -0.118 0.000 1.169 109 A CA 1.603 53.639 52.037 -0.001 0.000 0.635 109 A CB -0.687 18.427 19.000 0.190 0.000 0.810 109 A HN 0.350 nan 8.150 nan 0.000 0.446 110 M N -1.663 117.748 119.600 -0.314 0.000 2.460 110 M HA 0.011 4.472 4.480 -0.031 0.000 0.263 110 M C 1.580 177.628 176.300 -0.419 0.000 1.071 110 M CA 1.323 56.300 55.300 -0.539 0.000 1.096 110 M CB -0.700 31.142 32.600 -1.263 0.000 1.408 110 M HN 0.788 nan 8.290 nan 0.000 0.463 111 G N 0.354 109.016 108.800 -0.230 0.000 2.144 111 G HA2 -0.203 3.738 3.960 -0.031 0.000 0.218 111 G HA3 -0.203 3.738 3.960 -0.031 0.000 0.218 111 G C -0.174 174.837 174.900 0.185 0.000 0.988 111 G CA -0.558 44.533 45.100 -0.015 0.000 0.659 111 G HN 0.277 nan 8.290 nan 0.000 0.522 112 F N 1.000 120.962 119.950 0.019 0.000 2.399 112 F HA 0.484 4.996 4.527 -0.025 0.000 0.342 112 F C 1.347 177.297 175.800 0.249 0.000 1.106 112 F CA -1.289 56.760 58.000 0.081 0.000 1.196 112 F CB 0.778 39.786 39.000 0.013 0.000 1.163 112 F HN -0.044 nan 8.300 nan 0.000 0.547 113 N N 1.305 120.286 118.700 0.469 0.000 2.545 113 N HA 0.115 4.836 4.740 -0.031 0.000 0.190 113 N C 0.137 175.918 175.510 0.452 0.000 1.043 113 N CA 0.386 53.674 53.050 0.396 0.000 0.879 113 N CB 0.742 39.354 38.487 0.209 0.000 1.210 113 N HN 0.455 nan 8.380 nan 0.000 0.437 114 R N 0.604 121.298 120.500 0.323 0.000 2.725 114 R HA 0.440 4.761 4.340 -0.031 0.000 0.277 114 R C -2.754 173.402 176.300 -0.241 0.000 0.987 114 R CA -1.633 54.466 56.100 -0.002 0.000 0.901 114 R CB 2.306 32.580 30.300 -0.043 0.000 1.207 114 R HN -0.074 nan 8.270 nan 0.000 0.463 115 P HA -0.027 nan 4.420 nan 0.000 0.269 115 P C -0.244 176.935 177.300 -0.202 0.000 1.215 115 P CA -0.043 62.668 63.100 -0.649 0.000 0.780 115 P CB 0.651 31.935 31.700 -0.693 0.000 0.898 116 S N 1.393 117.070 115.700 -0.038 0.000 2.661 116 S HA 0.202 4.653 4.470 -0.031 0.000 0.265 116 S C 1.342 175.915 174.600 -0.046 0.000 1.225 116 S CA -0.455 57.736 58.200 -0.014 0.000 0.986 116 S CB 0.625 63.853 63.200 0.046 0.000 1.008 116 S HN 0.469 nan 8.310 nan 0.000 0.565 117 K N -0.481 119.905 120.400 -0.024 0.000 2.032 117 K HA -0.149 4.153 4.320 -0.031 0.000 0.209 117 K C 1.964 178.586 176.600 0.036 0.000 1.048 117 K CA 1.490 57.781 56.287 0.005 0.000 0.927 117 K CB -0.460 32.063 32.500 0.037 0.000 0.712 117 K HN 0.573 nan 8.250 nan 0.000 0.441 118 I N 2.003 122.614 120.570 0.068 0.000 2.226 118 I HA -0.280 3.871 4.170 -0.031 0.000 0.245 118 I C 2.086 178.291 176.117 0.146 0.000 1.100 118 I CA 1.556 62.934 61.300 0.131 0.000 1.374 118 I CB -0.255 37.859 38.000 0.189 0.000 1.057 118 I HN 0.311 nan 8.210 nan 0.000 0.413 119 Q N 0.093 119.954 119.800 0.102 0.000 2.030 119 Q HA -0.290 4.031 4.340 -0.031 0.000 0.204 119 Q C 2.084 178.116 176.000 0.053 0.000 0.986 119 Q CA 2.229 58.086 55.803 0.089 0.000 0.843 119 Q CB -0.400 28.377 28.738 0.065 0.000 0.904 119 Q HN 0.777 nan 8.270 nan 0.000 0.420 120 E N 0.322 120.514 120.200 -0.013 0.000 2.208 120 E HA -0.161 4.170 4.350 -0.031 0.000 0.193 120 E C 1.192 177.803 176.600 0.018 0.000 0.988 120 E CA 1.392 57.773 56.400 -0.032 0.000 0.828 120 E CB -0.083 29.559 29.700 -0.097 0.000 0.763 120 E HN 0.356 nan 8.360 nan 0.000 0.478 121 N N 0.278 119.005 118.700 0.045 0.000 2.290 121 N HA 0.043 4.764 4.740 -0.031 0.000 0.179 121 N C 1.755 177.317 175.510 0.087 0.000 1.016 121 N CA 0.869 53.955 53.050 0.060 0.000 0.871 121 N CB 0.022 38.545 38.487 0.061 0.000 0.987 121 N HN 0.281 nan 8.380 nan 0.000 0.431 122 A N 0.762 123.661 122.820 0.132 0.000 1.935 122 A HA 0.070 4.371 4.320 -0.031 0.000 0.214 122 A C 2.054 179.739 177.584 0.168 0.000 1.178 122 A CA 0.549 52.695 52.037 0.181 0.000 0.640 122 A CB -0.542 18.663 19.000 0.342 0.000 0.825 122 A HN 0.124 nan 8.150 nan 0.000 0.447 123 L N -0.270 121.042 121.223 0.147 0.000 2.012 123 L HA -0.146 4.175 4.340 -0.031 0.000 0.210 123 L C -0.505 176.427 176.870 0.102 0.000 1.073 123 L CA 1.752 56.670 54.840 0.130 0.000 0.748 123 L CB -1.245 40.885 42.059 0.119 0.000 0.891 123 L HN 0.257 nan 8.230 nan 0.000 0.431 124 P HA -0.158 nan 4.420 nan 0.000 0.216 124 P C 1.873 179.213 177.300 0.066 0.000 1.153 124 P CA 1.269 64.408 63.100 0.065 0.000 0.848 124 P CB 0.048 31.778 31.700 0.049 0.000 0.787 125 L N -1.890 119.375 121.223 0.070 0.000 2.079 125 L HA -0.166 4.155 4.340 -0.031 0.000 0.210 125 L C 2.487 179.402 176.870 0.075 0.000 1.081 125 L CA 1.620 56.499 54.840 0.064 0.000 0.752 125 L CB -0.851 41.244 42.059 0.061 0.000 0.896 125 L HN 0.003 nan 8.230 nan 0.000 0.433 126 M N -0.934 118.728 119.600 0.103 0.000 2.349 126 M HA -0.081 4.380 4.480 -0.031 0.000 0.266 126 M C 1.732 178.087 176.300 0.091 0.000 1.076 126 M CA 1.265 56.634 55.300 0.114 0.000 1.126 126 M CB 0.053 32.752 32.600 0.165 0.000 1.392 126 M HN 0.237 nan 8.290 nan 0.000 0.440 127 L N -0.295 120.977 121.223 0.082 0.000 2.607 127 L HA 0.306 4.627 4.340 -0.031 0.000 0.228 127 L C 0.999 177.902 176.870 0.055 0.000 1.123 127 L CA -0.742 54.139 54.840 0.069 0.000 0.890 127 L CB -0.373 41.728 42.059 0.071 0.000 1.103 127 L HN 0.061 nan 8.230 nan 0.000 0.468 128 A N 1.195 124.046 122.820 0.052 0.000 2.483 128 A HA 0.224 4.526 4.320 -0.031 0.000 0.238 128 A C 0.092 177.699 177.584 0.038 0.000 1.070 128 A CA 0.040 52.102 52.037 0.042 0.000 0.770 128 A CB 0.084 19.106 19.000 0.038 0.000 1.008 128 A HN 0.382 nan 8.150 nan 0.000 0.497 129 E N 2.709 122.928 120.200 0.032 0.000 2.158 129 E HA 0.471 4.802 4.350 -0.031 0.000 0.271 129 E C -2.416 174.198 176.600 0.024 0.000 0.911 129 E CA -1.859 54.559 56.400 0.029 0.000 0.767 129 E CB 0.816 30.532 29.700 0.027 0.000 1.120 129 E HN 0.618 nan 8.360 nan 0.000 0.405 130 P HA 0.198 nan 4.420 nan 0.000 0.272 130 P C -2.608 174.708 177.300 0.028 0.000 1.223 130 P CA -1.425 61.689 63.100 0.023 0.000 0.784 130 P CB -0.248 31.462 31.700 0.018 0.000 0.923 131 P HA 0.190 nan 4.420 nan 0.000 0.268 131 P C -0.549 176.773 177.300 0.035 0.000 1.205 131 P CA 0.180 63.304 63.100 0.040 0.000 0.771 131 P CB 0.422 32.150 31.700 0.045 0.000 0.858 132 Q N 1.457 121.281 119.800 0.039 0.000 2.348 132 Q HA 0.394 4.715 4.340 -0.031 0.000 0.271 132 Q C -0.358 175.660 176.000 0.031 0.000 1.067 132 Q CA -0.795 55.025 55.803 0.028 0.000 0.839 132 Q CB 1.338 30.089 28.738 0.023 0.000 1.354 132 Q HN 0.350 nan 8.270 nan 0.000 0.447 133 N N 1.010 119.717 118.700 0.011 0.000 2.513 133 N HA 0.478 5.199 4.740 -0.031 0.000 0.274 133 N C -1.359 174.136 175.510 -0.025 0.000 1.189 133 N CA -0.237 52.813 53.050 0.000 0.000 0.975 133 N CB 0.794 39.269 38.487 -0.019 0.000 1.157 133 N HN 0.342 nan 8.380 nan 0.000 0.465 134 L N 1.467 122.665 121.223 -0.041 0.000 2.493 134 L HA 0.567 4.888 4.340 -0.031 0.000 0.265 134 L C -1.583 175.182 176.870 -0.175 0.000 0.954 134 L CA -0.359 54.426 54.840 -0.091 0.000 0.844 134 L CB 1.498 43.526 42.059 -0.050 0.000 1.302 134 L HN 0.475 nan 8.230 nan 0.000 0.405 135 I N 4.786 125.216 120.570 -0.234 0.000 2.382 135 I HA 0.788 4.939 4.170 -0.031 0.000 0.285 135 I C -0.268 175.713 176.117 -0.227 0.000 1.007 135 I CA -0.320 60.795 61.300 -0.309 0.000 1.142 135 I CB 1.649 39.305 38.000 -0.572 0.000 1.289 135 I HN 0.752 nan 8.210 nan 0.000 0.453 136 A N 5.908 128.570 122.820 -0.263 0.000 2.414 136 A HA 0.751 5.053 4.320 -0.031 0.000 0.306 136 A C -1.081 176.592 177.584 0.149 0.000 1.054 136 A CA -0.566 51.377 52.037 -0.158 0.000 0.724 136 A CB 2.002 20.738 19.000 -0.440 0.000 1.267 136 A HN 0.661 nan 8.150 nan 0.000 0.418 137 Q N 0.739 120.693 119.800 0.256 0.000 2.353 137 Q HA 0.699 5.020 4.340 -0.031 0.000 0.268 137 Q C -1.125 175.003 176.000 0.214 0.000 1.045 137 Q CA -0.372 55.645 55.803 0.356 0.000 0.811 137 Q CB 1.797 30.758 28.738 0.372 0.000 1.305 137 Q HN 0.849 nan 8.270 nan 0.000 0.447 138 S N 1.992 117.817 115.700 0.209 0.000 2.547 138 S HA 0.312 4.763 4.470 -0.031 0.000 0.270 138 S C -1.536 173.126 174.600 0.104 0.000 1.150 138 S CA -0.645 57.644 58.200 0.149 0.000 0.850 138 S CB 1.629 64.939 63.200 0.183 0.000 1.118 138 S HN 0.693 nan 8.310 nan 0.000 0.461 139 Q N 1.559 121.389 119.800 0.051 0.000 2.540 139 Q HA 0.285 4.607 4.340 -0.031 0.000 0.256 139 Q C 0.231 176.233 176.000 0.004 0.000 1.084 139 Q CA 0.108 55.913 55.803 0.003 0.000 0.956 139 Q CB 0.264 28.987 28.738 -0.025 0.000 1.303 139 Q HN 0.726 nan 8.270 nan 0.000 0.509 140 S N 0.127 115.802 115.700 -0.042 0.000 2.552 140 S HA 0.331 4.782 4.470 -0.031 0.000 0.289 140 S C 0.998 175.607 174.600 0.015 0.000 1.304 140 S CA -0.227 57.963 58.200 -0.016 0.000 1.063 140 S CB 0.252 63.416 63.200 -0.061 0.000 0.848 140 S HN 1.172 nan 8.310 nan 0.000 0.499 141 G N 2.199 111.037 108.800 0.063 0.000 2.176 141 G HA2 -0.285 3.656 3.960 -0.031 0.000 0.252 141 G HA3 -0.285 3.656 3.960 -0.031 0.000 0.252 141 G C 0.467 175.441 174.900 0.124 0.000 1.024 141 G CA 0.429 45.590 45.100 0.102 0.000 0.755 141 G HN 1.566 nan 8.290 nan 0.000 0.507 142 T N -2.656 111.951 114.554 0.089 0.000 3.122 142 T HA 0.477 4.808 4.350 -0.031 0.000 0.250 142 T C 1.914 176.725 174.700 0.184 0.000 1.067 142 T CA 1.055 63.185 62.100 0.050 0.000 0.966 142 T CB 0.622 69.492 68.868 0.002 0.000 1.002 142 T HN 2.114 nan 8.240 nan 0.000 0.542 143 G N 1.906 110.822 108.800 0.193 0.000 2.142 143 G HA2 -0.266 3.675 3.960 -0.031 0.000 0.225 143 G HA3 -0.266 3.675 3.960 -0.031 0.000 0.225 143 G C 0.716 175.620 174.900 0.006 0.000 1.015 143 G CA 0.239 45.391 45.100 0.085 0.000 0.716 143 G HN 0.524 nan 8.290 nan 0.000 0.508 144 K N -0.406 120.018 120.400 0.039 0.000 2.063 144 K HA -0.097 4.204 4.320 -0.031 0.000 0.208 144 K C 2.643 179.007 176.600 -0.393 0.000 1.048 144 K CA 1.866 58.145 56.287 -0.014 0.000 0.928 144 K CB -0.330 32.307 32.500 0.228 0.000 0.713 144 K HN 0.404 nan 8.250 nan 0.000 0.442 145 T N 1.206 115.507 114.554 -0.422 0.000 2.665 145 T HA -0.223 4.108 4.350 -0.031 0.000 0.268 145 T C 2.022 176.197 174.700 -0.874 0.000 1.035 145 T CA 1.715 63.259 62.100 -0.928 0.000 1.151 145 T CB -0.312 68.316 68.868 -0.399 0.000 0.862 145 T HN 0.375 nan 8.240 nan 0.000 0.438 146 A N 0.959 123.554 122.820 -0.374 0.000 2.014 146 A HA 0.396 4.698 4.320 -0.031 0.000 0.218 146 A C 2.591 180.063 177.584 -0.187 0.000 1.163 146 A CA 1.407 53.339 52.037 -0.175 0.000 0.652 146 A CB -0.846 18.221 19.000 0.111 0.000 0.808 146 A HN 0.502 nan 8.150 nan 0.000 0.449 147 A N 0.340 123.021 122.820 -0.232 0.000 1.877 147 A HA 0.015 4.316 4.320 -0.031 0.000 0.216 147 A C 1.987 179.479 177.584 -0.154 0.000 1.186 147 A CA 1.688 53.654 52.037 -0.118 0.000 0.620 147 A CB -0.900 18.073 19.000 -0.045 0.000 0.822 147 A HN 1.006 nan 8.150 nan 0.000 0.443 148 F N 0.064 119.788 119.950 -0.378 0.000 2.146 148 F HA -0.029 4.479 4.527 -0.032 0.000 0.298 148 F C 1.883 177.606 175.800 -0.128 0.000 1.096 148 F CA 1.129 58.940 58.000 -0.315 0.000 1.275 148 F CB -1.318 37.366 39.000 -0.527 0.000 1.008 148 F HN -0.023 nan 8.300 nan 0.000 0.480 149 V N 1.727 121.540 119.914 -0.167 0.000 2.255 149 V HA -0.310 3.792 4.120 -0.031 0.000 0.247 149 V C 2.732 178.827 176.094 0.001 0.000 1.051 149 V CA 2.162 64.433 62.300 -0.048 0.000 1.018 149 V CB -0.911 30.821 31.823 -0.151 0.000 0.641 149 V HN 0.480 nan 8.190 nan 0.000 0.445 150 L N -0.065 121.149 121.223 -0.015 0.000 2.081 150 L HA -0.231 4.090 4.340 -0.031 0.000 0.212 150 L C 2.655 179.562 176.870 0.062 0.000 1.080 150 L CA 1.654 56.513 54.840 0.031 0.000 0.754 150 L CB -0.719 41.366 42.059 0.044 0.000 0.893 150 L HN 0.403 nan 8.230 nan 0.000 0.433 151 A N -0.576 122.292 122.820 0.081 0.000 1.897 151 A HA -0.181 4.120 4.320 -0.031 0.000 0.215 151 A C 2.298 179.934 177.584 0.086 0.000 1.181 151 A CA 1.338 53.436 52.037 0.102 0.000 0.620 151 A CB -0.357 18.730 19.000 0.145 0.000 0.821 151 A HN 0.301 nan 8.150 nan 0.000 0.443 152 M N -0.635 119.019 119.600 0.090 0.000 2.086 152 M HA -0.113 4.348 4.480 -0.031 0.000 0.261 152 M C 2.082 178.399 176.300 0.028 0.000 1.067 152 M CA 1.471 56.810 55.300 0.065 0.000 1.116 152 M CB -0.496 32.148 32.600 0.074 0.000 1.348 152 M HN 0.365 nan 8.290 nan 0.000 0.407 153 L N -0.936 120.305 121.223 0.029 0.000 2.141 153 L HA -0.142 4.179 4.340 -0.031 0.000 0.209 153 L C 2.490 179.358 176.870 -0.004 0.000 1.094 153 L CA 0.731 55.574 54.840 0.005 0.000 0.763 153 L CB -0.476 41.619 42.059 0.059 0.000 0.908 153 L HN 0.232 nan 8.230 nan 0.000 0.437 154 S N -0.756 114.966 115.700 0.037 0.000 2.402 154 S HA -0.206 4.245 4.470 -0.031 0.000 0.229 154 S C 1.915 176.522 174.600 0.012 0.000 1.021 154 S CA 1.065 59.291 58.200 0.044 0.000 0.974 154 S CB -0.048 63.189 63.200 0.062 0.000 0.800 154 S HN 0.368 nan 8.310 nan 0.000 0.484 155 Q N 0.457 120.260 119.800 0.006 0.000 2.302 155 Q HA 0.188 4.509 4.340 -0.031 0.000 0.202 155 Q C 0.244 176.222 176.000 -0.037 0.000 0.936 155 Q CA 0.128 55.932 55.803 0.001 0.000 0.886 155 Q CB 0.129 28.883 28.738 0.026 0.000 0.986 155 Q HN 0.248 nan 8.270 nan 0.000 0.487 156 V N 2.086 121.952 119.914 -0.079 0.000 2.763 156 V HA -0.053 4.048 4.120 -0.031 0.000 0.306 156 V C 0.018 176.010 176.094 -0.169 0.000 1.059 156 V CA 0.508 62.733 62.300 -0.126 0.000 1.138 156 V CB 0.987 32.709 31.823 -0.168 0.000 0.940 156 V HN 0.230 nan 8.190 nan 0.000 0.489 157 E N 5.989 126.093 120.200 -0.160 0.000 2.121 157 E HA 0.255 4.587 4.350 -0.031 0.000 0.255 157 E C -1.945 174.539 176.600 -0.192 0.000 0.906 157 E CA -1.593 54.711 56.400 -0.159 0.000 0.745 157 E CB 1.285 30.918 29.700 -0.112 0.000 1.155 157 E HN 0.486 nan 8.360 nan 0.000 0.424 158 P HA -0.208 nan 4.420 nan 0.000 0.223 158 P C 0.990 178.215 177.300 -0.125 0.000 1.144 158 P CA 0.801 63.795 63.100 -0.178 0.000 0.783 158 P CB 0.292 31.887 31.700 -0.175 0.000 0.771 159 A N -0.902 121.854 122.820 -0.107 0.000 1.969 159 A HA -0.100 4.202 4.320 -0.031 0.000 0.218 159 A C 0.976 178.486 177.584 -0.124 0.000 1.169 159 A CA 1.015 53.002 52.037 -0.082 0.000 0.635 159 A CB -0.990 17.981 19.000 -0.049 0.000 0.810 159 A HN 0.193 nan 8.150 nan 0.000 0.445 160 N N 1.148 119.718 118.700 -0.216 0.000 2.406 160 N HA 0.286 5.007 4.740 -0.031 0.000 0.251 160 N C -0.791 174.417 175.510 -0.503 0.000 1.069 160 N CA 0.096 52.921 53.050 -0.376 0.000 0.947 160 N CB 0.917 39.054 38.487 -0.584 0.000 1.111 160 N HN 0.257 nan 8.380 nan 0.000 0.497 161 K N 2.805 123.044 120.400 -0.270 0.000 2.480 161 K HA 0.133 4.434 4.320 -0.031 0.000 0.241 161 K C -0.833 175.742 176.600 -0.041 0.000 1.261 161 K CA -0.220 55.979 56.287 -0.147 0.000 1.193 161 K CB -0.629 31.851 32.500 -0.033 0.000 1.598 161 K HN 0.584 nan 8.250 nan 0.000 0.278 162 Y N -2.948 117.355 120.300 0.006 0.000 2.656 162 Y HA 0.437 4.968 4.550 -0.031 0.000 0.334 162 Y C -3.247 172.668 175.900 0.025 0.000 1.179 162 Y CA -3.844 54.267 58.100 0.017 0.000 1.050 162 Y CB 0.334 38.805 38.460 0.017 0.000 1.308 162 Y HN -0.036 nan 8.280 nan 0.000 0.456 163 P HA 0.180 nan 4.420 nan 0.000 0.267 163 P C -0.540 176.907 177.300 0.244 0.000 1.205 163 P CA 0.404 63.624 63.100 0.199 0.000 0.765 163 P CB 0.876 32.697 31.700 0.203 0.000 0.828 164 Q N 0.550 120.423 119.800 0.122 0.000 2.288 164 Q HA 0.187 4.508 4.340 -0.031 0.000 0.256 164 Q C -0.360 175.696 176.000 0.093 0.000 0.835 164 Q CA 0.409 56.282 55.803 0.116 0.000 0.958 164 Q CB 0.664 29.419 28.738 0.029 0.000 1.125 164 Q HN 0.425 nan 8.270 nan 0.000 0.513 165 C N 1.249 120.595 119.300 0.078 0.000 2.498 165 C HA 0.702 5.144 4.460 -0.031 0.000 0.316 165 C C -1.116 173.930 174.990 0.093 0.000 1.209 165 C CA -0.994 58.073 59.018 0.082 0.000 1.518 165 C CB 1.227 28.995 27.740 0.047 0.000 2.147 165 C HN 0.313 nan 8.230 nan 0.000 0.483 166 L N 3.376 124.678 121.223 0.132 0.000 2.376 166 L HA 0.746 5.067 4.340 -0.031 0.000 0.275 166 L C -0.706 176.208 176.870 0.073 0.000 0.987 166 L CA -0.159 54.770 54.840 0.148 0.000 0.828 166 L CB 1.165 43.385 42.059 0.268 0.000 1.249 166 L HN 0.911 nan 8.230 nan 0.000 0.409 167 C N 6.634 125.922 119.300 -0.020 0.000 2.340 167 C HA 0.698 5.139 4.460 -0.031 0.000 0.323 167 C C -0.648 174.256 174.990 -0.142 0.000 1.260 167 C CA -0.850 58.085 59.018 -0.138 0.000 1.464 167 C CB 0.015 27.701 27.740 -0.090 0.000 2.156 167 C HN 0.807 nan 8.230 nan 0.000 0.476 168 L N 5.533 126.616 121.223 -0.233 0.000 2.309 168 L HA 0.566 4.887 4.340 -0.031 0.000 0.282 168 L C 0.319 177.081 176.870 -0.181 0.000 1.036 168 L CA 0.040 54.777 54.840 -0.171 0.000 0.806 168 L CB 1.766 43.735 42.059 -0.149 0.000 1.220 168 L HN 0.648 nan 8.230 nan 0.000 0.429 169 S N 2.420 118.037 115.700 -0.138 0.000 2.568 169 S HA 0.446 4.897 4.470 -0.031 0.000 0.302 169 S C -1.825 172.665 174.600 -0.183 0.000 1.082 169 S CA -1.029 57.099 58.200 -0.122 0.000 1.009 169 S CB 2.143 65.306 63.200 -0.061 0.000 1.069 169 S HN 0.472 nan 8.310 nan 0.000 0.500 170 P HA 0.041 nan 4.420 nan 0.000 0.229 170 P C 0.312 177.533 177.300 -0.131 0.000 1.160 170 P CA 0.724 63.627 63.100 -0.329 0.000 0.777 170 P CB -0.126 31.495 31.700 -0.131 0.000 0.814 171 T N -5.919 108.619 114.554 -0.028 0.000 2.900 171 T HA 0.262 4.593 4.350 -0.031 0.000 0.303 171 T C 0.407 175.167 174.700 0.099 0.000 1.142 171 T CA -0.720 61.418 62.100 0.063 0.000 1.007 171 T CB 1.135 70.059 68.868 0.093 0.000 1.156 171 T HN -0.212 nan 8.240 nan 0.000 0.490 172 Y N 2.078 122.385 120.300 0.012 0.000 2.069 172 Y HA -0.211 4.321 4.550 -0.031 0.000 0.278 172 Y C 2.126 178.046 175.900 0.033 0.000 1.175 172 Y CA 2.516 60.626 58.100 0.018 0.000 1.134 172 Y CB -0.412 38.059 38.460 0.017 0.000 0.965 172 Y HN 0.836 nan 8.280 nan 0.000 0.498 173 E N -0.292 119.911 120.200 0.006 0.000 2.204 173 E HA -0.135 4.196 4.350 -0.031 0.000 0.194 173 E C 1.934 178.493 176.600 -0.068 0.000 0.989 173 E CA 1.072 57.413 56.400 -0.099 0.000 0.824 173 E CB -0.506 29.219 29.700 0.041 0.000 0.756 173 E HN 0.469 nan 8.360 nan 0.000 0.477 174 L N 0.419 121.635 121.223 -0.012 0.000 2.072 174 L HA 0.096 4.417 4.340 -0.031 0.000 0.205 174 L C 2.036 178.905 176.870 -0.002 0.000 1.079 174 L CA 1.759 56.606 54.840 0.012 0.000 0.752 174 L CB -0.927 41.152 42.059 0.033 0.000 0.906 174 L HN 0.093 nan 8.230 nan 0.000 0.436 175 A N -0.235 122.569 122.820 -0.027 0.000 1.908 175 A HA -0.205 4.096 4.320 -0.031 0.000 0.218 175 A C 2.271 179.874 177.584 0.030 0.000 1.181 175 A CA 2.170 54.199 52.037 -0.014 0.000 0.627 175 A CB -0.925 18.064 19.000 -0.019 0.000 0.818 175 A HN 0.505 nan 8.150 nan 0.000 0.445 176 L N -0.944 120.231 121.223 -0.080 0.000 2.056 176 L HA -0.244 4.077 4.340 -0.031 0.000 0.207 176 L C 2.948 179.841 176.870 0.037 0.000 1.078 176 L CA 1.910 56.724 54.840 -0.044 0.000 0.749 176 L CB -0.663 41.215 42.059 -0.301 0.000 0.901 176 L HN 0.682 nan 8.230 nan 0.000 0.433 177 Q N -0.006 119.794 119.800 -0.000 0.000 2.020 177 Q HA -0.203 4.118 4.340 -0.031 0.000 0.202 177 Q C 2.022 178.044 176.000 0.038 0.000 0.982 177 Q CA 2.493 58.309 55.803 0.022 0.000 0.838 177 Q CB -0.097 28.657 28.738 0.026 0.000 0.899 177 Q HN 0.367 nan 8.270 nan 0.000 0.423 178 T N 0.082 114.662 114.554 0.043 0.000 2.788 178 T HA -0.115 4.216 4.350 -0.031 0.000 0.268 178 T C 1.657 176.371 174.700 0.022 0.000 1.044 178 T CA 1.151 63.274 62.100 0.039 0.000 1.139 178 T CB -0.726 68.192 68.868 0.083 0.000 0.867 178 T HN 0.625 nan 8.240 nan 0.000 0.454 179 G N 1.470 110.295 108.800 0.041 0.000 2.442 179 G HA2 -0.264 3.677 3.960 -0.031 0.000 0.219 179 G HA3 -0.264 3.677 3.960 -0.031 0.000 0.219 179 G C 1.473 176.413 174.900 0.067 0.000 1.141 179 G CA 1.050 46.141 45.100 -0.015 0.000 0.763 179 G HN 0.468 nan 8.290 nan 0.000 0.554 180 K N 0.126 120.590 120.400 0.107 0.000 2.057 180 K HA -0.037 4.265 4.320 -0.031 0.000 0.207 180 K C 2.546 179.148 176.600 0.002 0.000 1.049 180 K CA 1.212 57.536 56.287 0.063 0.000 0.931 180 K CB -0.209 32.314 32.500 0.038 0.000 0.714 180 K HN 0.207 nan 8.250 nan 0.000 0.440 181 V N 1.665 121.572 119.914 -0.012 0.000 2.343 181 V HA -0.262 3.839 4.120 -0.031 0.000 0.247 181 V C 2.266 178.325 176.094 -0.058 0.000 1.051 181 V CA 1.688 63.961 62.300 -0.045 0.000 1.036 181 V CB -0.356 31.435 31.823 -0.052 0.000 0.654 181 V HN 0.301 nan 8.190 nan 0.000 0.451 182 I N -0.033 120.509 120.570 -0.047 0.000 2.127 182 I HA -0.262 3.889 4.170 -0.031 0.000 0.241 182 I C 2.579 178.667 176.117 -0.048 0.000 1.075 182 I CA 1.793 63.064 61.300 -0.048 0.000 1.334 182 I CB -0.508 37.458 38.000 -0.056 0.000 1.040 182 I HN 0.362 nan 8.210 nan 0.000 0.405 183 E N 0.261 120.437 120.200 -0.041 0.000 2.070 183 E HA -0.291 4.040 4.350 -0.031 0.000 0.197 183 E C 2.249 178.797 176.600 -0.087 0.000 1.004 183 E CA 1.205 57.580 56.400 -0.042 0.000 0.805 183 E CB -0.184 29.514 29.700 -0.004 0.000 0.744 183 E HN 0.457 nan 8.360 nan 0.000 0.451 184 Q N -0.050 119.693 119.800 -0.094 0.000 2.079 184 Q HA -0.036 4.286 4.340 -0.031 0.000 0.200 184 Q C 2.167 178.074 176.000 -0.154 0.000 0.974 184 Q CA 1.288 57.007 55.803 -0.140 0.000 0.840 184 Q CB -0.109 28.552 28.738 -0.129 0.000 0.898 184 Q HN 0.419 nan 8.270 nan 0.000 0.430 185 M N -1.275 118.256 119.600 -0.115 0.000 2.349 185 M HA 0.031 4.492 4.480 -0.031 0.000 0.266 185 M C 1.639 177.923 176.300 -0.027 0.000 1.076 185 M CA 1.309 56.555 55.300 -0.090 0.000 1.126 185 M CB -0.149 32.398 32.600 -0.088 0.000 1.392 185 M HN 0.103 nan 8.290 nan 0.000 0.440 186 G N 1.343 110.132 108.800 -0.019 0.000 3.233 186 G HA2 0.002 3.943 3.960 -0.031 0.000 0.227 186 G HA3 0.002 3.943 3.960 -0.031 0.000 0.227 186 G C 1.303 176.200 174.900 -0.006 0.000 1.175 186 G CA -0.224 44.918 45.100 0.071 0.000 0.781 186 G HN 0.565 nan 8.290 nan 0.000 0.542 187 K N -0.341 119.932 120.400 -0.211 0.000 2.365 187 K HA 0.092 4.393 4.320 -0.031 0.000 0.199 187 K C 0.718 176.995 176.600 -0.538 0.000 1.045 187 K CA 0.456 56.499 56.287 -0.407 0.000 0.962 187 K CB -0.222 31.939 32.500 -0.565 0.000 0.759 187 K HN 0.218 nan 8.250 nan 0.000 0.469 188 F N 0.459 120.346 119.950 -0.106 0.000 2.664 188 F HA 0.212 4.720 4.527 -0.033 0.000 0.301 188 F C -0.386 175.235 175.800 -0.298 0.000 1.126 188 F CA -0.579 57.309 58.000 -0.186 0.000 1.373 188 F CB -0.025 38.839 39.000 -0.226 0.000 1.042 188 F HN -0.090 nan 8.300 nan 0.000 0.535 189 Y N 1.759 122.080 120.300 0.035 0.000 2.919 189 Y HA 0.304 4.835 4.550 -0.032 0.000 0.341 189 Y C -1.474 174.414 175.900 -0.020 0.000 1.045 189 Y CA -3.512 54.596 58.100 0.014 0.000 1.218 189 Y CB 0.274 38.732 38.460 -0.003 0.000 1.137 189 Y HN -0.109 nan 8.280 nan 0.000 0.577 190 P HA -0.261 nan 4.420 nan 0.000 0.217 190 P C 1.079 178.408 177.300 0.048 0.000 1.148 190 P CA 1.543 64.670 63.100 0.045 0.000 0.834 190 P CB 0.594 32.316 31.700 0.037 0.000 0.783 191 E N -1.056 119.188 120.200 0.074 0.000 2.371 191 E HA -0.020 4.311 4.350 -0.031 0.000 0.194 191 E C 0.738 177.343 176.600 0.008 0.000 1.012 191 E CA -0.291 56.129 56.400 0.033 0.000 0.860 191 E CB -0.212 29.503 29.700 0.026 0.000 0.811 191 E HN 0.081 nan 8.360 nan 0.000 0.502 192 L N 1.741 122.979 121.223 0.024 0.000 2.367 192 L HA 0.201 4.523 4.340 -0.031 0.000 0.275 192 L C -0.884 175.978 176.870 -0.013 0.000 1.129 192 L CA 0.412 55.241 54.840 -0.020 0.000 0.839 192 L CB 0.564 42.614 42.059 -0.015 0.000 1.133 192 L HN -0.213 nan 8.230 nan 0.000 0.453 193 K N 5.086 125.472 120.400 -0.024 0.000 2.435 193 K HA 0.577 4.878 4.320 -0.031 0.000 0.251 193 K C -1.703 174.889 176.600 -0.013 0.000 0.954 193 K CA -1.057 55.225 56.287 -0.007 0.000 0.820 193 K CB 2.506 35.009 32.500 0.004 0.000 1.292 193 K HN 0.485 nan 8.250 nan 0.000 0.436 194 L N 1.180 122.400 121.223 -0.006 0.000 2.341 194 L HA 0.583 4.904 4.340 -0.031 0.000 0.278 194 L C -1.137 175.725 176.870 -0.013 0.000 1.005 194 L CA -0.195 54.609 54.840 -0.059 0.000 0.818 194 L CB 1.653 43.623 42.059 -0.149 0.000 1.259 194 L HN 0.803 nan 8.230 nan 0.000 0.418 195 A N 4.122 126.944 122.820 0.004 0.000 2.301 195 A HA 0.586 4.887 4.320 -0.031 0.000 0.312 195 A C -1.509 176.082 177.584 0.012 0.000 1.182 195 A CA -0.250 51.871 52.037 0.139 0.000 0.826 195 A CB 0.240 19.421 19.000 0.301 0.000 1.134 195 A HN 0.648 nan 8.150 nan 0.000 0.501 196 Y N 1.376 121.750 120.300 0.124 0.000 2.434 196 Y HA 0.441 4.972 4.550 -0.033 0.000 0.341 196 Y C 0.860 176.643 175.900 -0.195 0.000 0.965 196 Y CA -0.116 57.982 58.100 -0.002 0.000 1.205 196 Y CB 1.449 39.921 38.460 0.020 0.000 1.121 196 Y HN 0.729 nan 8.280 nan 0.000 0.507 197 A N 4.502 127.081 122.820 -0.401 0.000 3.056 197 A HA 0.531 4.832 4.320 -0.031 0.000 0.274 197 A C -0.232 177.061 177.584 -0.485 0.000 1.661 197 A CA -0.322 51.062 52.037 -1.088 0.000 1.363 197 A CB -1.099 17.216 19.000 -1.141 0.000 1.139 197 A HN 0.535 nan 8.150 nan 0.000 0.598 198 V N -1.686 118.119 119.914 -0.182 0.000 3.074 198 V HA 0.600 4.701 4.120 -0.031 0.000 0.314 198 V C 0.114 176.264 176.094 0.094 0.000 1.117 198 V CA -1.569 60.763 62.300 0.053 0.000 1.014 198 V CB 1.230 33.208 31.823 0.258 0.000 1.057 198 V HN 0.596 nan 8.190 nan 0.000 0.438 199 R N 0.969 121.525 120.500 0.095 0.000 2.698 199 R HA 0.345 4.666 4.340 -0.031 0.000 0.266 199 R C 1.328 177.655 176.300 0.046 0.000 1.026 199 R CA 1.114 57.236 56.100 0.036 0.000 1.102 199 R CB 0.149 30.407 30.300 -0.071 0.000 0.978 199 R HN 1.751 nan 8.270 nan 0.000 0.436 200 G N 1.576 110.410 108.800 0.057 0.000 2.148 200 G HA2 -0.268 3.673 3.960 -0.031 0.000 0.254 200 G HA3 -0.268 3.673 3.960 -0.031 0.000 0.254 200 G C -0.055 174.921 174.900 0.127 0.000 0.981 200 G CA 0.197 45.337 45.100 0.065 0.000 0.670 200 G HN 0.592 nan 8.290 nan 0.000 0.528 201 N N 0.599 119.418 118.700 0.198 0.000 2.800 201 N HA 0.383 5.104 4.740 -0.031 0.000 0.240 201 N C -0.439 175.290 175.510 0.365 0.000 1.096 201 N CA -0.210 53.001 53.050 0.269 0.000 0.877 201 N CB 0.436 39.112 38.487 0.314 0.000 1.138 201 N HN 0.417 nan 8.380 nan 0.000 0.509 202 K N 1.996 122.534 120.400 0.229 0.000 2.182 202 K HA 0.504 4.805 4.320 -0.031 0.000 0.262 202 K C -0.877 175.742 176.600 0.032 0.000 0.957 202 K CA -0.803 55.598 56.287 0.190 0.000 0.842 202 K CB 1.835 34.427 32.500 0.153 0.000 1.099 202 K HN 0.160 nan 8.250 nan 0.000 0.438 203 L N 1.886 123.034 121.223 -0.125 0.000 2.341 203 L HA 0.296 4.617 4.340 -0.031 0.000 0.278 203 L C 0.263 176.953 176.870 -0.300 0.000 1.005 203 L CA -0.507 54.104 54.840 -0.382 0.000 0.818 203 L CB 1.503 43.030 42.059 -0.887 0.000 1.259 203 L HN 0.623 nan 8.230 nan 0.000 0.418 204 E N 2.787 122.876 120.200 -0.185 0.000 2.459 204 E HA -0.018 4.313 4.350 -0.031 0.000 0.264 204 E C 0.075 176.637 176.600 -0.063 0.000 1.055 204 E CA -0.281 56.071 56.400 -0.080 0.000 0.957 204 E CB 0.711 30.372 29.700 -0.065 0.000 0.952 204 E HN 0.475 nan 8.360 nan 0.000 0.448 205 R N 1.685 122.213 120.500 0.047 0.000 2.679 205 R HA 0.098 4.419 4.340 -0.031 0.000 0.268 205 R C 0.683 177.014 176.300 0.051 0.000 1.044 205 R CA 1.182 57.350 56.100 0.114 0.000 1.105 205 R CB 0.156 30.510 30.300 0.090 0.000 0.989 205 R HN 0.802 nan 8.270 nan 0.000 0.447 206 G N 1.972 110.821 108.800 0.082 0.000 2.159 206 G HA2 -0.279 3.662 3.960 -0.031 0.000 0.256 206 G HA3 -0.279 3.662 3.960 -0.031 0.000 0.256 206 G C -0.349 174.543 174.900 -0.012 0.000 0.977 206 G CA 0.177 45.296 45.100 0.032 0.000 0.652 206 G HN 0.596 nan 8.290 nan 0.000 0.531 207 Q N 0.186 119.944 119.800 -0.070 0.000 2.307 207 Q HA 0.568 4.889 4.340 -0.031 0.000 0.262 207 Q C -0.115 175.775 176.000 -0.183 0.000 0.961 207 Q CA -0.443 55.252 55.803 -0.181 0.000 0.882 207 Q CB 1.618 30.157 28.738 -0.332 0.000 1.264 207 Q HN 0.160 nan 8.270 nan 0.000 0.446 208 K N 2.405 122.742 120.400 -0.105 0.000 2.156 208 K HA 0.498 4.799 4.320 -0.031 0.000 0.254 208 K C -0.440 176.110 176.600 -0.082 0.000 0.950 208 K CA -0.744 55.518 56.287 -0.042 0.000 0.849 208 K CB 1.748 34.252 32.500 0.008 0.000 1.100 208 K HN 0.535 nan 8.250 nan 0.000 0.434 209 I N 1.075 121.617 120.570 -0.047 0.000 2.428 209 I HA -0.023 4.128 4.170 -0.031 0.000 0.289 209 I C 1.525 177.664 176.117 0.036 0.000 1.019 209 I CA 0.238 61.512 61.300 -0.044 0.000 1.351 209 I CB 1.643 39.638 38.000 -0.008 0.000 1.412 209 I HN 0.648 nan 8.210 nan 0.000 0.513 210 S N 3.963 119.675 115.700 0.020 0.000 2.470 210 S HA 0.018 4.469 4.470 -0.031 0.000 0.222 210 S C 0.780 175.398 174.600 0.031 0.000 1.024 210 S CA -0.075 58.144 58.200 0.032 0.000 0.931 210 S CB 0.080 63.285 63.200 0.007 0.000 0.791 210 S HN 0.654 nan 8.310 nan 0.000 0.513 211 E N 1.265 121.489 120.200 0.040 0.000 2.404 211 E HA 0.071 4.402 4.350 -0.031 0.000 0.261 211 E C 0.167 176.777 176.600 0.017 0.000 1.074 211 E CA -0.092 56.322 56.400 0.025 0.000 0.917 211 E CB 0.306 30.031 29.700 0.041 0.000 0.965 211 E HN 0.351 nan 8.360 nan 0.000 0.433 212 Q N 0.705 120.486 119.800 -0.031 0.000 2.331 212 Q HA 0.258 4.579 4.340 -0.031 0.000 0.203 212 Q C 0.317 176.305 176.000 -0.020 0.000 0.944 212 Q CA 0.776 56.541 55.803 -0.064 0.000 0.892 212 Q CB 0.251 28.912 28.738 -0.128 0.000 0.983 212 Q HN 0.482 nan 8.270 nan 0.000 0.482 213 I N 0.204 120.767 120.570 -0.011 0.000 2.608 213 I HA 0.426 4.578 4.170 -0.031 0.000 0.295 213 I C -0.993 175.123 176.117 -0.002 0.000 1.049 213 I CA -1.212 60.083 61.300 -0.008 0.000 1.063 213 I CB 2.378 40.354 38.000 -0.039 0.000 1.248 213 I HN -0.282 nan 8.210 nan 0.000 0.424 214 V N 5.924 125.843 119.914 0.009 0.000 2.638 214 V HA 0.484 4.585 4.120 -0.031 0.000 0.306 214 V C -0.693 175.360 176.094 -0.068 0.000 1.052 214 V CA -0.613 61.685 62.300 -0.004 0.000 0.885 214 V CB 2.624 34.508 31.823 0.101 0.000 0.999 214 V HN 0.533 nan 8.190 nan 0.000 0.424 215 I N 3.114 123.583 120.570 -0.168 0.000 2.530 215 I HA 0.975 5.126 4.170 -0.031 0.000 0.297 215 I C 0.184 176.209 176.117 -0.154 0.000 1.011 215 I CA 0.345 61.547 61.300 -0.164 0.000 1.107 215 I CB 1.898 39.762 38.000 -0.228 0.000 1.285 215 I HN 0.787 nan 8.210 nan 0.000 0.436 216 G N 3.433 112.164 108.800 -0.116 0.000 2.559 216 G HA2 0.539 4.480 3.960 -0.031 0.000 0.291 216 G HA3 0.539 4.480 3.960 -0.031 0.000 0.291 216 G C -1.265 173.577 174.900 -0.096 0.000 1.424 216 G CA -0.246 44.775 45.100 -0.132 0.000 0.786 216 G HN 0.672 nan 8.290 nan 0.000 0.485 217 T N -0.991 113.511 114.554 -0.086 0.000 2.929 217 T HA 0.610 4.941 4.350 -0.031 0.000 0.284 217 T C -1.865 172.791 174.700 -0.072 0.000 1.014 217 T CA -1.604 60.453 62.100 -0.073 0.000 1.051 217 T CB 2.420 71.280 68.868 -0.013 0.000 1.028 217 T HN 0.126 nan 8.240 nan 0.000 0.485 218 P HA -0.000 nan 4.420 nan 0.000 0.215 218 P C 1.868 179.177 177.300 0.016 0.000 1.153 218 P CA 1.200 64.297 63.100 -0.006 0.000 0.853 218 P CB -0.370 31.344 31.700 0.023 0.000 0.788 219 G N -0.764 108.051 108.800 0.025 0.000 2.480 219 G HA2 -0.270 3.671 3.960 -0.031 0.000 0.216 219 G HA3 -0.270 3.671 3.960 -0.031 0.000 0.216 219 G C 1.516 176.419 174.900 0.004 0.000 1.200 219 G CA 1.778 46.896 45.100 0.030 0.000 0.782 219 G HN 0.178 nan 8.290 nan 0.000 0.554 220 T N 0.710 115.236 114.554 -0.046 0.000 2.708 220 T HA -0.098 4.233 4.350 -0.031 0.000 0.266 220 T C 2.551 177.130 174.700 -0.202 0.000 1.037 220 T CA 1.232 63.258 62.100 -0.124 0.000 1.146 220 T CB -0.375 68.352 68.868 -0.235 0.000 0.865 220 T HN 0.035 nan 8.240 nan 0.000 0.435 221 V N 1.658 121.450 119.914 -0.203 0.000 2.332 221 V HA -0.147 3.955 4.120 -0.031 0.000 0.248 221 V C 2.412 178.538 176.094 0.052 0.000 1.055 221 V CA 1.478 63.719 62.300 -0.099 0.000 1.038 221 V CB -0.681 31.118 31.823 -0.041 0.000 0.651 221 V HN 0.336 nan 8.190 nan 0.000 0.450 222 L N 0.143 121.389 121.223 0.039 0.000 2.093 222 L HA -0.139 4.182 4.340 -0.031 0.000 0.208 222 L C 1.966 178.874 176.870 0.064 0.000 1.085 222 L CA 2.027 56.899 54.840 0.054 0.000 0.755 222 L CB -0.807 41.279 42.059 0.045 0.000 0.904 222 L HN 0.269 nan 8.230 nan 0.000 0.435 223 D N -1.131 119.317 120.400 0.079 0.000 2.097 223 D HA -0.219 4.402 4.640 -0.031 0.000 0.195 223 D C 1.835 178.194 176.300 0.099 0.000 0.989 223 D CA 1.406 55.458 54.000 0.086 0.000 0.827 223 D CB -0.308 40.570 40.800 0.130 0.000 0.966 223 D HN 0.391 nan 8.370 nan 0.000 0.456 224 W N 0.827 122.054 121.300 -0.121 0.000 2.338 224 W HA -0.155 4.487 4.660 -0.030 0.000 0.304 224 W C 2.670 179.130 176.519 -0.098 0.000 1.212 224 W CA 0.304 57.570 57.345 -0.131 0.000 1.264 224 W CB -1.229 28.288 29.460 0.095 0.000 1.142 224 W HN 0.105 nan 8.180 nan 0.000 0.512 225 C N -0.512 118.895 119.300 0.179 0.000 2.446 225 C HA -0.131 4.310 4.460 -0.031 0.000 0.277 225 C C 2.776 177.774 174.990 0.014 0.000 1.275 225 C CA 1.854 60.925 59.018 0.088 0.000 1.727 225 C CB -1.314 26.467 27.740 0.068 0.000 2.010 225 C HN 0.447 nan 8.230 nan 0.000 0.486 226 S N 0.005 115.697 115.700 -0.012 0.000 3.148 226 S HA 0.028 4.479 4.470 -0.031 0.000 0.246 226 S C 1.678 176.238 174.600 -0.067 0.000 1.041 226 S CA 0.353 58.532 58.200 -0.035 0.000 0.813 226 S CB -0.552 62.636 63.200 -0.019 0.000 0.813 226 S HN 0.558 nan 8.310 nan 0.000 0.546 227 K N 1.446 121.804 120.400 -0.071 0.000 2.026 227 K HA 0.061 4.363 4.320 -0.031 0.000 0.208 227 K C 1.833 178.343 176.600 -0.150 0.000 1.048 227 K CA 1.654 57.890 56.287 -0.084 0.000 0.929 227 K CB -0.407 32.057 32.500 -0.060 0.000 0.713 227 K HN 0.490 nan 8.250 nan 0.000 0.439 228 L N 0.316 121.365 121.223 -0.289 0.000 2.477 228 L HA 0.145 4.467 4.340 -0.031 0.000 0.220 228 L C 0.460 177.023 176.870 -0.511 0.000 1.106 228 L CA 0.121 54.638 54.840 -0.538 0.000 0.851 228 L CB -0.075 41.298 42.059 -1.144 0.000 0.994 228 L HN 0.112 nan 8.230 nan 0.000 0.462 229 K N -0.622 119.590 120.400 -0.313 0.000 3.071 229 K HA -0.222 4.079 4.320 -0.031 0.000 0.265 229 K C 0.373 176.987 176.600 0.025 0.000 1.060 229 K CA 0.297 56.516 56.287 -0.113 0.000 0.767 229 K CB -1.545 30.929 32.500 -0.044 0.000 1.241 229 K HN 0.127 nan 8.250 nan 0.000 0.486 230 F N -0.068 119.813 119.950 -0.115 0.000 2.558 230 F HA 0.199 4.707 4.527 -0.032 0.000 0.298 230 F C 1.070 176.821 175.800 -0.081 0.000 1.119 230 F CA 0.345 58.221 58.000 -0.208 0.000 1.451 230 F CB 0.129 38.788 39.000 -0.567 0.000 1.091 230 F HN 0.045 nan 8.300 nan 0.000 0.563 231 I N -0.181 120.497 120.570 0.180 0.000 2.533 231 I HA 0.164 4.315 4.170 -0.031 0.000 0.290 231 I C -0.773 175.397 176.117 0.088 0.000 1.056 231 I CA -0.955 60.444 61.300 0.165 0.000 1.057 231 I CB 2.123 40.271 38.000 0.246 0.000 1.240 231 I HN -0.341 nan 8.210 nan 0.000 0.423 232 D N 8.453 128.882 120.400 0.048 0.000 2.380 232 D HA 0.232 4.853 4.640 -0.031 0.000 0.230 232 D C -1.672 174.630 176.300 0.004 0.000 1.154 232 D CA -2.195 51.805 54.000 -0.000 0.000 0.859 232 D CB 1.532 42.298 40.800 -0.058 0.000 1.045 232 D HN 0.174 nan 8.370 nan 0.000 0.495 233 P HA -0.080 nan 4.420 nan 0.000 0.221 233 P C 0.993 178.274 177.300 -0.032 0.000 1.150 233 P CA 0.613 63.707 63.100 -0.009 0.000 0.800 233 P CB 0.485 32.166 31.700 -0.031 0.000 0.787 234 K N 0.261 120.638 120.400 -0.040 0.000 2.442 234 K HA -0.071 4.230 4.320 -0.031 0.000 0.198 234 K C 1.671 178.248 176.600 -0.039 0.000 1.044 234 K CA 1.021 57.281 56.287 -0.045 0.000 0.948 234 K CB -0.350 32.120 32.500 -0.049 0.000 0.762 234 K HN 0.165 nan 8.250 nan 0.000 0.472 235 K N -0.233 120.144 120.400 -0.039 0.000 2.404 235 K HA 0.165 4.467 4.320 -0.031 0.000 0.194 235 K C -0.120 176.529 176.600 0.082 0.000 1.023 235 K CA -0.045 56.234 56.287 -0.014 0.000 1.094 235 K CB 0.371 32.785 32.500 -0.144 0.000 0.841 235 K HN 0.050 nan 8.250 nan 0.000 0.523 236 I N 2.831 123.437 120.570 0.060 0.000 2.533 236 I HA -0.077 4.074 4.170 -0.031 0.000 0.284 236 I C 1.373 177.531 176.117 0.068 0.000 1.109 236 I CA 0.359 61.708 61.300 0.081 0.000 1.412 236 I CB 0.749 38.786 38.000 0.061 0.000 1.396 236 I HN 0.139 nan 8.210 nan 0.000 0.543 237 K N 4.716 125.168 120.400 0.087 0.000 2.373 237 K HA 0.323 4.625 4.320 -0.031 0.000 0.200 237 K C -0.441 176.212 176.600 0.087 0.000 1.054 237 K CA 0.023 56.354 56.287 0.074 0.000 1.065 237 K CB 0.730 33.272 32.500 0.069 0.000 0.886 237 K HN 0.370 nan 8.250 nan 0.000 0.546 238 V N 2.133 122.116 119.914 0.114 0.000 2.668 238 V HA 0.413 4.514 4.120 -0.031 0.000 0.304 238 V C -1.845 174.379 176.094 0.217 0.000 1.071 238 V CA -0.858 61.525 62.300 0.138 0.000 0.894 238 V CB 1.493 33.377 31.823 0.101 0.000 1.008 238 V HN 0.240 nan 8.190 nan 0.000 0.425 239 F N 5.845 125.804 119.950 0.015 0.000 2.493 239 F HA 0.819 5.328 4.527 -0.029 0.000 0.329 239 F C -0.754 175.036 175.800 -0.016 0.000 1.126 239 F CA -0.820 57.179 58.000 -0.001 0.000 0.937 239 F CB 1.793 40.793 39.000 0.001 0.000 1.146 239 F HN 0.265 nan 8.300 nan 0.000 0.442 240 V N 7.347 127.002 119.914 -0.431 0.000 2.459 240 V HA 0.421 4.522 4.120 -0.031 0.000 0.295 240 V C -0.347 175.318 176.094 -0.714 0.000 1.029 240 V CA -0.780 61.219 62.300 -0.502 0.000 0.874 240 V CB 1.689 33.234 31.823 -0.463 0.000 0.985 240 V HN 0.653 nan 8.190 nan 0.000 0.438 241 L N 3.996 124.883 121.223 -0.560 0.000 2.295 241 L HA 0.478 4.799 4.340 -0.031 0.000 0.281 241 L C -0.215 176.483 176.870 -0.287 0.000 1.018 241 L CA -0.386 54.199 54.840 -0.426 0.000 0.841 241 L CB 1.345 43.227 42.059 -0.294 0.000 1.218 241 L HN 0.588 nan 8.230 nan 0.000 0.424 242 D N 3.305 123.507 120.400 -0.330 0.000 2.344 242 D HA 0.049 4.671 4.640 -0.031 0.000 0.244 242 D C 0.369 176.635 176.300 -0.057 0.000 1.134 242 D CA 0.256 54.148 54.000 -0.180 0.000 0.930 242 D CB 0.857 41.590 40.800 -0.110 0.000 1.175 242 D HN 0.381 nan 8.370 nan 0.000 0.437 243 E N 0.878 121.093 120.200 0.024 0.000 2.297 243 E HA -0.237 4.094 4.350 -0.031 0.000 0.228 243 E C 0.681 177.259 176.600 -0.038 0.000 1.213 243 E CA 0.760 57.146 56.400 -0.023 0.000 0.712 243 E CB -1.881 27.782 29.700 -0.061 0.000 1.202 243 E HN 0.502 nan 8.360 nan 0.000 0.376 244 A N 0.879 123.696 122.820 -0.005 0.000 2.019 244 A HA -0.238 4.063 4.320 -0.031 0.000 0.219 244 A C 1.903 179.539 177.584 0.086 0.000 1.164 244 A CA 1.844 53.915 52.037 0.057 0.000 0.644 244 A CB -0.144 18.961 19.000 0.175 0.000 0.805 244 A HN 0.451 nan 8.150 nan 0.000 0.449 245 D N -0.331 120.040 120.400 -0.048 0.000 2.149 245 D HA -0.103 4.519 4.640 -0.031 0.000 0.201 245 D C 1.784 178.122 176.300 0.064 0.000 0.972 245 D CA 1.426 55.441 54.000 0.025 0.000 0.835 245 D CB -0.899 39.814 40.800 -0.145 0.000 0.966 245 D HN 0.254 nan 8.370 nan 0.000 0.476 246 V N 0.157 120.085 119.914 0.022 0.000 2.719 246 V HA -0.099 4.002 4.120 -0.031 0.000 0.252 246 V C 2.197 178.389 176.094 0.163 0.000 1.065 246 V CA 0.757 63.098 62.300 0.069 0.000 1.086 246 V CB -0.301 31.550 31.823 0.046 0.000 0.700 246 V HN 0.024 nan 8.190 nan 0.000 0.467 247 M N 0.469 120.148 119.600 0.132 0.000 2.159 247 M HA -0.044 4.417 4.480 -0.031 0.000 0.263 247 M C 2.076 178.488 176.300 0.187 0.000 1.063 247 M CA 2.163 57.553 55.300 0.151 0.000 1.110 247 M CB -0.899 31.723 32.600 0.038 0.000 1.374 247 M HN 0.622 nan 8.290 nan 0.000 0.411 248 I N -2.729 117.955 120.570 0.190 0.000 3.956 248 I HA 0.371 4.522 4.170 -0.031 0.000 0.333 248 I C 0.840 177.057 176.117 0.167 0.000 1.302 248 I CA -0.413 61.041 61.300 0.257 0.000 1.122 248 I CB -0.248 37.986 38.000 0.390 0.000 1.013 248 I HN -0.059 nan 8.210 nan 0.000 0.405 249 A N 1.343 124.220 122.820 0.096 0.000 2.388 249 A HA 0.357 4.658 4.320 -0.031 0.000 0.257 249 A C 1.314 178.866 177.584 -0.053 0.000 1.095 249 A CA 0.116 52.152 52.037 -0.002 0.000 0.791 249 A CB 0.303 19.314 19.000 0.019 0.000 1.029 249 A HN 0.347 nan 8.150 nan 0.000 0.489 250 T N 1.417 115.897 114.554 -0.122 0.000 2.759 250 T HA -0.194 4.137 4.350 -0.031 0.000 0.269 250 T C 1.827 176.480 174.700 -0.077 0.000 1.042 250 T CA 2.259 64.294 62.100 -0.109 0.000 1.140 250 T CB -0.240 68.553 68.868 -0.125 0.000 0.864 250 T HN 0.765 nan 8.240 nan 0.000 0.455 251 Q N 0.232 119.991 119.800 -0.068 0.000 2.124 251 Q HA 0.024 4.345 4.340 -0.031 0.000 0.202 251 Q C 2.162 178.100 176.000 -0.104 0.000 0.977 251 Q CA 1.188 56.951 55.803 -0.066 0.000 0.850 251 Q CB -0.262 28.450 28.738 -0.044 0.000 0.901 251 Q HN 0.585 nan 8.270 nan 0.000 0.429 252 G N -0.319 108.422 108.800 -0.099 0.000 3.311 252 G HA2 -0.041 3.900 3.960 -0.031 0.000 0.169 252 G HA3 -0.041 3.900 3.960 -0.031 0.000 0.169 252 G C 0.356 175.091 174.900 -0.275 0.000 1.852 252 G CA -0.284 44.706 45.100 -0.184 0.000 1.010 252 G HN 0.295 nan 8.290 nan 0.000 0.530 253 H N 0.066 119.148 119.070 0.019 0.000 2.505 253 H HA 0.207 4.743 4.556 -0.032 0.000 0.286 253 H C 2.036 177.394 175.328 0.050 0.000 1.072 253 H CA 0.034 56.100 56.048 0.031 0.000 1.141 253 H CB 0.771 30.552 29.762 0.032 0.000 1.550 253 H HN 0.521 nan 8.280 nan 0.000 0.547 254 Q N 1.111 120.977 119.800 0.109 0.000 2.062 254 Q HA -0.199 4.122 4.340 -0.031 0.000 0.209 254 Q C 0.988 177.059 176.000 0.118 0.000 0.996 254 Q CA 2.061 57.933 55.803 0.115 0.000 0.859 254 Q CB 0.282 29.039 28.738 0.032 0.000 0.920 254 Q HN 0.337 nan 8.270 nan 0.000 0.415 255 D N -0.331 120.115 120.400 0.077 0.000 2.117 255 D HA -0.159 4.462 4.640 -0.031 0.000 0.197 255 D C 1.934 178.284 176.300 0.084 0.000 0.987 255 D CA 1.298 55.339 54.000 0.069 0.000 0.829 255 D CB -0.114 40.710 40.800 0.040 0.000 0.961 255 D HN 0.413 nan 8.370 nan 0.000 0.460 256 Q N -0.121 119.741 119.800 0.103 0.000 2.137 256 Q HA 0.018 4.339 4.340 -0.031 0.000 0.198 256 Q C 2.265 178.337 176.000 0.119 0.000 0.960 256 Q CA 0.856 56.720 55.803 0.102 0.000 0.847 256 Q CB 0.093 28.897 28.738 0.110 0.000 0.915 256 Q HN 0.083 nan 8.270 nan 0.000 0.448 257 S N 0.771 116.564 115.700 0.155 0.000 2.368 257 S HA -0.094 4.357 4.470 -0.031 0.000 0.224 257 S C 1.884 176.597 174.600 0.189 0.000 1.029 257 S CA 0.859 59.179 58.200 0.201 0.000 0.988 257 S CB -0.041 63.288 63.200 0.213 0.000 0.838 257 S HN 0.255 nan 8.310 nan 0.000 0.462 258 I N 1.647 122.312 120.570 0.157 0.000 2.353 258 I HA -0.015 4.136 4.170 -0.031 0.000 0.248 258 I C 2.318 178.472 176.117 0.062 0.000 1.119 258 I CA 1.086 62.459 61.300 0.123 0.000 1.417 258 I CB -1.181 36.911 38.000 0.154 0.000 1.078 258 I HN 0.227 nan 8.210 nan 0.000 0.421 259 R N 0.497 121.033 120.500 0.059 0.000 2.096 259 R HA -0.111 4.210 4.340 -0.031 0.000 0.235 259 R C 2.352 178.650 176.300 -0.003 0.000 1.127 259 R CA 1.245 57.361 56.100 0.027 0.000 0.968 259 R CB -0.253 30.067 30.300 0.032 0.000 0.861 259 R HN 0.296 nan 8.270 nan 0.000 0.440 260 I N 0.558 121.134 120.570 0.009 0.000 2.202 260 I HA -0.308 3.843 4.170 -0.031 0.000 0.242 260 I C 2.843 178.842 176.117 -0.196 0.000 1.091 260 I CA 1.265 62.538 61.300 -0.044 0.000 1.368 260 I CB -0.305 37.722 38.000 0.045 0.000 1.058 260 I HN 0.258 nan 8.210 nan 0.000 0.410 261 Q N 1.169 120.845 119.800 -0.206 0.000 2.096 261 Q HA -0.246 4.075 4.340 -0.031 0.000 0.204 261 Q C 2.345 178.216 176.000 -0.215 0.000 0.982 261 Q CA 1.625 57.224 55.803 -0.339 0.000 0.850 261 Q CB -0.045 28.624 28.738 -0.114 0.000 0.901 261 Q HN 0.418 nan 8.270 nan 0.000 0.422 262 R N -0.370 120.064 120.500 -0.110 0.000 2.159 262 R HA -0.097 4.224 4.340 -0.031 0.000 0.237 262 R C 2.147 178.395 176.300 -0.087 0.000 1.131 262 R CA 1.392 57.446 56.100 -0.077 0.000 0.982 262 R CB -0.168 30.110 30.300 -0.038 0.000 0.868 262 R HN 0.433 nan 8.270 nan 0.000 0.453 263 M N 0.610 120.147 119.600 -0.106 0.000 2.562 263 M HA 0.013 4.474 4.480 -0.031 0.000 0.257 263 M C 0.478 176.710 176.300 -0.114 0.000 1.099 263 M CA 0.576 55.820 55.300 -0.093 0.000 1.099 263 M CB 0.031 32.585 32.600 -0.076 0.000 1.427 263 M HN 0.022 nan 8.290 nan 0.000 0.489 264 L N 1.924 123.045 121.223 -0.171 0.000 2.452 264 L HA 0.177 4.498 4.340 -0.031 0.000 0.267 264 L C -1.770 175.040 176.870 -0.101 0.000 1.188 264 L CA -1.806 52.934 54.840 -0.167 0.000 0.821 264 L CB -0.342 41.559 42.059 -0.264 0.000 1.102 264 L HN -0.066 nan 8.230 nan 0.000 0.470 265 P HA 0.068 nan 4.420 nan 0.000 0.274 265 P C 0.054 177.328 177.300 -0.042 0.000 1.246 265 P CA -0.540 62.532 63.100 -0.046 0.000 0.795 265 P CB 0.842 32.524 31.700 -0.029 0.000 1.006 266 R N 1.468 121.949 120.500 -0.033 0.000 2.103 266 R HA -0.160 4.161 4.340 -0.031 0.000 0.242 266 R C 0.993 177.284 176.300 -0.016 0.000 1.142 266 R CA 1.662 57.746 56.100 -0.026 0.000 0.960 266 R CB -0.367 29.920 30.300 -0.021 0.000 0.858 266 R HN 0.419 nan 8.270 nan 0.000 0.439 267 N N -0.071 118.624 118.700 -0.008 0.000 2.362 267 N HA -0.006 4.715 4.740 -0.031 0.000 0.211 267 N C -0.713 174.806 175.510 0.014 0.000 1.170 267 N CA 0.123 53.175 53.050 0.003 0.000 0.828 267 N CB -0.237 38.255 38.487 0.007 0.000 1.034 267 N HN 0.180 nan 8.380 nan 0.000 0.475 268 C N 1.183 120.489 119.300 0.010 0.000 2.435 268 C HA 0.262 4.703 4.460 -0.031 0.000 0.375 268 C C 0.718 175.742 174.990 0.055 0.000 1.281 268 C CA -0.756 58.281 59.018 0.030 0.000 1.963 268 C CB -0.490 27.253 27.740 0.005 0.000 2.490 268 C HN 0.430 nan 8.230 nan 0.000 0.557 269 Q N 5.113 124.960 119.800 0.077 0.000 2.314 269 Q HA 0.447 4.768 4.340 -0.031 0.000 0.258 269 Q C -0.850 175.230 176.000 0.132 0.000 0.954 269 Q CA 0.288 56.143 55.803 0.087 0.000 0.890 269 Q CB 0.633 29.420 28.738 0.082 0.000 1.210 269 Q HN 0.821 nan 8.270 nan 0.000 0.410 270 M N 4.999 124.668 119.600 0.115 0.000 2.253 270 M HA 0.421 4.882 4.480 -0.031 0.000 0.314 270 M C -1.333 175.012 176.300 0.075 0.000 1.019 270 M CA -0.536 54.850 55.300 0.144 0.000 0.932 270 M CB 1.571 34.263 32.600 0.154 0.000 1.606 270 M HN 0.512 nan 8.290 nan 0.000 0.430 271 L N 4.812 126.069 121.223 0.057 0.000 2.372 271 L HA 0.583 4.904 4.340 -0.031 0.000 0.274 271 L C -1.422 175.485 176.870 0.062 0.000 0.988 271 L CA -0.785 54.118 54.840 0.105 0.000 0.833 271 L CB 1.647 43.853 42.059 0.245 0.000 1.236 271 L HN 0.512 nan 8.230 nan 0.000 0.410 272 L N 4.014 125.251 121.223 0.023 0.000 2.305 272 L HA 0.568 4.889 4.340 -0.031 0.000 0.284 272 L C -0.788 176.134 176.870 0.086 0.000 1.013 272 L CA 0.119 54.998 54.840 0.066 0.000 0.819 272 L CB 1.273 43.365 42.059 0.056 0.000 1.227 272 L HN 0.228 nan 8.230 nan 0.000 0.417 273 F N 1.415 121.440 119.950 0.125 0.000 2.520 273 F HA 0.777 5.283 4.527 -0.035 0.000 0.322 273 F C 0.331 176.235 175.800 0.174 0.000 1.103 273 F CA -0.417 57.721 58.000 0.229 0.000 0.926 273 F CB 2.393 41.540 39.000 0.245 0.000 1.154 273 F HN 0.388 nan 8.300 nan 0.000 0.453 274 S N 0.676 116.563 115.700 0.312 0.000 2.565 274 S HA 0.657 5.108 4.470 -0.031 0.000 0.269 274 S C 0.136 174.819 174.600 0.138 0.000 1.153 274 S CA 0.029 58.279 58.200 0.083 0.000 0.835 274 S CB 1.397 64.353 63.200 -0.407 0.000 1.122 274 S HN 0.785 nan 8.310 nan 0.000 0.462 275 A N 1.460 124.365 122.820 0.142 0.000 2.119 275 A HA 0.330 4.631 4.320 -0.031 0.000 0.217 275 A C 0.907 178.496 177.584 0.008 0.000 1.153 275 A CA 1.457 53.516 52.037 0.037 0.000 0.692 275 A CB -0.692 18.215 19.000 -0.154 0.000 0.799 275 A HN 1.261 nan 8.150 nan 0.000 0.458 276 T N -4.109 110.433 114.554 -0.020 0.000 2.916 276 T HA 0.665 4.996 4.350 -0.031 0.000 0.305 276 T C -1.061 173.502 174.700 -0.228 0.000 1.119 276 T CA -0.569 61.549 62.100 0.030 0.000 1.008 276 T CB 1.316 70.278 68.868 0.157 0.000 1.129 276 T HN 0.097 nan 8.240 nan 0.000 0.480 277 F N 0.643 120.722 119.950 0.215 0.000 2.941 277 F HA 0.394 4.902 4.527 -0.031 0.000 0.359 277 F C 0.408 176.331 175.800 0.206 0.000 1.231 277 F CA -0.895 57.265 58.000 0.267 0.000 1.089 277 F CB 1.739 41.017 39.000 0.464 0.000 1.407 277 F HN 0.753 nan 8.300 nan 0.000 0.538 278 E N 2.193 122.581 120.200 0.313 0.000 2.508 278 E HA -0.102 4.229 4.350 -0.031 0.000 0.266 278 E C 0.371 177.141 176.600 0.282 0.000 1.010 278 E CA 0.199 56.741 56.400 0.238 0.000 0.955 278 E CB 0.744 30.542 29.700 0.165 0.000 0.946 278 E HN 0.596 nan 8.360 nan 0.000 0.454 279 D N 1.508 122.028 120.400 0.199 0.000 2.133 279 D HA -0.224 4.397 4.640 -0.031 0.000 0.192 279 D C 1.928 178.373 176.300 0.242 0.000 1.001 279 D CA 2.215 56.334 54.000 0.197 0.000 0.844 279 D CB -0.348 40.520 40.800 0.114 0.000 0.944 279 D HN 0.494 nan 8.370 nan 0.000 0.447 280 S N -0.212 115.601 115.700 0.187 0.000 2.406 280 S HA -0.074 4.377 4.470 -0.031 0.000 0.228 280 S C 2.189 176.926 174.600 0.228 0.000 1.020 280 S CA 0.770 59.073 58.200 0.171 0.000 0.965 280 S CB -0.490 62.771 63.200 0.102 0.000 0.798 280 S HN 0.120 nan 8.310 nan 0.000 0.488 281 V N 0.860 120.933 119.914 0.264 0.000 2.427 281 V HA -0.115 3.987 4.120 -0.031 0.000 0.248 281 V C 2.231 178.562 176.094 0.394 0.000 1.051 281 V CA 1.677 64.183 62.300 0.344 0.000 1.048 281 V CB -1.151 30.880 31.823 0.346 0.000 0.666 281 V HN 0.701 nan 8.190 nan 0.000 0.456 282 W N 1.523 122.945 121.300 0.204 0.000 2.335 282 W HA -0.210 4.432 4.660 -0.029 0.000 0.311 282 W C 2.359 178.891 176.519 0.022 0.000 1.213 282 W CA 2.060 59.428 57.345 0.039 0.000 1.274 282 W CB -0.131 29.335 29.460 0.011 0.000 1.148 282 W HN 0.245 nan 8.180 nan 0.000 0.498 283 K N -0.550 119.951 120.400 0.168 0.000 2.026 283 K HA -0.238 4.063 4.320 -0.031 0.000 0.208 283 K C 2.012 178.635 176.600 0.039 0.000 1.048 283 K CA 1.899 58.229 56.287 0.071 0.000 0.929 283 K CB -0.993 31.594 32.500 0.144 0.000 0.713 283 K HN 0.050 nan 8.250 nan 0.000 0.439 284 F N 1.866 121.804 119.950 -0.019 0.000 2.095 284 F HA -0.209 4.298 4.527 -0.033 0.000 0.298 284 F C 2.213 177.966 175.800 -0.079 0.000 1.104 284 F CA 1.411 59.397 58.000 -0.023 0.000 1.232 284 F CB -0.516 38.500 39.000 0.026 0.000 0.987 284 F HN -0.007 nan 8.300 nan 0.000 0.475 285 A N 0.146 122.871 122.820 -0.158 0.000 1.986 285 A HA -0.240 4.061 4.320 -0.031 0.000 0.220 285 A C 2.064 179.396 177.584 -0.419 0.000 1.171 285 A CA 1.802 53.645 52.037 -0.324 0.000 0.640 285 A CB -0.741 18.060 19.000 -0.331 0.000 0.811 285 A HN 0.600 nan 8.150 nan 0.000 0.451 286 Q N -0.594 118.945 119.800 -0.436 0.000 2.297 286 Q HA -0.070 4.251 4.340 -0.031 0.000 0.204 286 Q C 1.244 177.084 176.000 -0.267 0.000 0.962 286 Q CA 0.900 56.486 55.803 -0.363 0.000 0.879 286 Q CB -0.193 28.360 28.738 -0.308 0.000 0.947 286 Q HN 0.511 nan 8.270 nan 0.000 0.462 287 K N 0.594 120.821 120.400 -0.290 0.000 2.334 287 K HA 0.043 4.344 4.320 -0.031 0.000 0.195 287 K C 2.020 178.441 176.600 -0.297 0.000 1.045 287 K CA 0.593 56.733 56.287 -0.244 0.000 1.004 287 K CB 0.530 32.917 32.500 -0.189 0.000 0.837 287 K HN 0.211 nan 8.250 nan 0.000 0.510 288 V N -1.927 117.731 119.914 -0.425 0.000 3.471 288 V HA 0.173 4.275 4.120 -0.031 0.000 0.258 288 V C 0.849 176.822 176.094 -0.202 0.000 1.192 288 V CA -0.148 61.944 62.300 -0.346 0.000 1.116 288 V CB 0.200 31.733 31.823 -0.483 0.000 0.792 288 V HN -0.229 nan 8.190 nan 0.000 0.459 289 V N 3.527 123.318 119.914 -0.205 0.000 2.333 289 V HA 0.441 4.542 4.120 -0.031 0.000 0.274 289 V C -2.435 173.584 176.094 -0.125 0.000 1.028 289 V CA -1.825 60.393 62.300 -0.137 0.000 0.851 289 V CB 0.963 32.694 31.823 -0.153 0.000 1.000 289 V HN 0.320 nan 8.190 nan 0.000 0.456 290 P HA 0.169 nan 4.420 nan 0.000 0.267 290 P C -0.219 177.040 177.300 -0.067 0.000 1.209 290 P CA 0.192 63.249 63.100 -0.071 0.000 0.763 290 P CB 0.182 31.853 31.700 -0.048 0.000 0.816 291 D N 0.859 121.218 120.400 -0.070 0.000 2.697 291 D HA -0.134 4.487 4.640 -0.031 0.000 0.235 291 D C -1.940 174.321 176.300 -0.064 0.000 1.167 291 D CA 0.638 54.603 54.000 -0.058 0.000 0.656 291 D CB -1.416 39.361 40.800 -0.037 0.000 1.025 291 D HN 0.370 nan 8.370 nan 0.000 0.419 292 P HA 0.165 nan 4.420 nan 0.000 0.282 292 P C 0.242 177.493 177.300 -0.081 0.000 1.249 292 P CA -0.496 62.543 63.100 -0.102 0.000 0.806 292 P CB 0.933 32.529 31.700 -0.172 0.000 0.984 293 N N 0.656 119.322 118.700 -0.056 0.000 2.479 293 N HA 0.218 4.940 4.740 -0.031 0.000 0.257 293 N C -0.113 175.364 175.510 -0.055 0.000 1.232 293 N CA 0.102 53.130 53.050 -0.036 0.000 0.920 293 N CB 0.767 39.245 38.487 -0.014 0.000 1.105 293 N HN 0.310 nan 8.380 nan 0.000 0.444 294 V N -0.749 119.163 119.914 -0.003 0.000 2.789 294 V HA 0.670 4.772 4.120 -0.031 0.000 0.311 294 V C -0.474 175.677 176.094 0.095 0.000 1.073 294 V CA -0.892 61.440 62.300 0.054 0.000 0.921 294 V CB 1.695 33.620 31.823 0.170 0.000 1.009 294 V HN 0.457 nan 8.190 nan 0.000 0.426 295 I N 3.762 124.401 120.570 0.115 0.000 2.439 295 I HA 0.585 4.736 4.170 -0.031 0.000 0.285 295 I C -0.367 175.804 176.117 0.090 0.000 1.021 295 I CA -0.388 60.962 61.300 0.083 0.000 1.091 295 I CB 1.793 39.823 38.000 0.050 0.000 1.242 295 I HN 0.759 nan 8.210 nan 0.000 0.439 296 K N 7.134 127.529 120.400 -0.010 0.000 2.378 296 K HA 0.657 4.958 4.320 -0.031 0.000 0.252 296 K C -1.306 175.221 176.600 -0.121 0.000 0.931 296 K CA -0.655 55.518 56.287 -0.190 0.000 0.794 296 K CB 1.846 34.062 32.500 -0.474 0.000 1.181 296 K HN 0.515 nan 8.250 nan 0.000 0.425 297 L N 3.542 124.709 121.223 -0.095 0.000 2.375 297 L HA 0.359 4.680 4.340 -0.031 0.000 0.271 297 L C 0.320 177.135 176.870 -0.092 0.000 1.107 297 L CA -0.741 54.065 54.840 -0.057 0.000 0.806 297 L CB 0.916 42.974 42.059 -0.001 0.000 1.146 297 L HN 0.529 nan 8.230 nan 0.000 0.447 298 K N 1.050 121.410 120.400 -0.067 0.000 2.355 298 K HA 0.020 4.322 4.320 -0.031 0.000 0.270 298 K C 0.800 177.376 176.600 -0.039 0.000 1.003 298 K CA -0.385 55.863 56.287 -0.066 0.000 0.957 298 K CB 0.866 33.336 32.500 -0.051 0.000 0.939 298 K HN 0.362 nan 8.250 nan 0.000 0.482 299 R N 2.503 122.969 120.500 -0.057 0.000 2.119 299 R HA -0.222 4.099 4.340 -0.031 0.000 0.246 299 R C 1.025 177.343 176.300 0.029 0.000 1.146 299 R CA 2.054 58.132 56.100 -0.037 0.000 0.962 299 R CB -0.140 30.083 30.300 -0.129 0.000 0.863 299 R HN 0.706 nan 8.270 nan 0.000 0.442 300 E N -0.270 119.932 120.200 0.003 0.000 2.338 300 E HA -0.155 4.176 4.350 -0.031 0.000 0.197 300 E C 1.431 178.044 176.600 0.023 0.000 1.007 300 E CA 1.095 57.506 56.400 0.019 0.000 0.849 300 E CB 0.017 29.714 29.700 -0.006 0.000 0.774 300 E HN 0.569 nan 8.360 nan 0.000 0.506 301 E N 0.503 120.712 120.200 0.016 0.000 2.447 301 E HA -0.051 4.281 4.350 -0.031 0.000 0.195 301 E C 1.399 178.010 176.600 0.019 0.000 1.028 301 E CA 0.080 56.484 56.400 0.008 0.000 0.876 301 E CB 0.252 29.951 29.700 -0.002 0.000 0.885 301 E HN 0.298 nan 8.360 nan 0.000 0.500 302 E N 0.706 120.940 120.200 0.056 0.000 2.152 302 E HA -0.067 4.264 4.350 -0.031 0.000 0.192 302 E C 0.690 177.282 176.600 -0.014 0.000 0.983 302 E CA 0.939 57.377 56.400 0.063 0.000 0.818 302 E CB 0.116 29.928 29.700 0.187 0.000 0.758 302 E HN 0.133 nan 8.360 nan 0.000 0.467 303 T N -0.586 113.953 114.554 -0.025 0.000 2.837 303 T HA 0.466 4.797 4.350 -0.031 0.000 0.285 303 T C 0.088 174.743 174.700 -0.074 0.000 0.984 303 T CA -0.713 61.320 62.100 -0.111 0.000 1.049 303 T CB 1.283 70.082 68.868 -0.115 0.000 0.947 303 T HN -0.078 nan 8.240 nan 0.000 0.472 304 L N 3.129 124.297 121.223 -0.092 0.000 2.305 304 L HA 0.251 4.572 4.340 -0.031 0.000 0.281 304 L C 0.857 177.690 176.870 -0.060 0.000 1.085 304 L CA -0.793 54.004 54.840 -0.070 0.000 0.813 304 L CB 0.694 42.709 42.059 -0.073 0.000 1.157 304 L HN 0.726 nan 8.230 nan 0.000 0.436 305 D N 0.467 120.838 120.400 -0.049 0.000 2.265 305 D HA -0.141 4.480 4.640 -0.031 0.000 0.208 305 D C 1.916 178.192 176.300 -0.039 0.000 0.977 305 D CA 1.597 55.572 54.000 -0.042 0.000 0.871 305 D CB 0.062 40.840 40.800 -0.036 0.000 0.925 305 D HN 0.706 nan 8.370 nan 0.000 0.485 306 T N -1.817 112.714 114.554 -0.039 0.000 3.113 306 T HA 0.099 4.431 4.350 -0.031 0.000 0.256 306 T C 1.056 175.742 174.700 -0.023 0.000 1.131 306 T CA -0.056 62.027 62.100 -0.028 0.000 1.074 306 T CB -0.023 68.829 68.868 -0.027 0.000 0.944 306 T HN 0.025 nan 8.240 nan 0.000 0.516 307 I N 2.012 122.560 120.570 -0.037 0.000 2.307 307 I HA 0.309 4.460 4.170 -0.031 0.000 0.289 307 I C -0.137 175.954 176.117 -0.043 0.000 1.021 307 I CA -0.931 60.350 61.300 -0.033 0.000 1.224 307 I CB 1.208 39.175 38.000 -0.054 0.000 1.376 307 I HN -0.090 nan 8.210 nan 0.000 0.470 308 K N 6.461 126.845 120.400 -0.026 0.000 2.322 308 K HA 0.269 4.570 4.320 -0.031 0.000 0.283 308 K C -0.464 176.061 176.600 -0.126 0.000 1.042 308 K CA -0.270 55.959 56.287 -0.097 0.000 0.958 308 K CB 0.656 33.129 32.500 -0.044 0.000 0.984 308 K HN 0.518 nan 8.250 nan 0.000 0.473 309 Q N 2.629 122.291 119.800 -0.230 0.000 2.325 309 Q HA 0.292 4.613 4.340 -0.031 0.000 0.262 309 Q C -1.190 174.636 176.000 -0.290 0.000 0.968 309 Q CA -0.476 55.258 55.803 -0.116 0.000 0.877 309 Q CB 0.997 29.747 28.738 0.021 0.000 1.253 309 Q HN 0.443 nan 8.270 nan 0.000 0.448 310 Y N 0.944 121.309 120.300 0.108 0.000 2.630 310 Y HA 0.539 5.072 4.550 -0.028 0.000 0.337 310 Y C -0.554 175.452 175.900 0.176 0.000 1.051 310 Y CA -1.035 57.114 58.100 0.081 0.000 1.121 310 Y CB 1.356 39.817 38.460 0.001 0.000 1.299 310 Y HN 0.551 nan 8.280 nan 0.000 0.498 311 Y N -2.316 118.134 120.300 0.249 0.000 2.609 311 Y HA 0.873 5.402 4.550 -0.035 0.000 0.342 311 Y C -1.983 173.988 175.900 0.117 0.000 1.058 311 Y CA -1.735 56.457 58.100 0.153 0.000 1.055 311 Y CB 1.021 39.539 38.460 0.097 0.000 1.292 311 Y HN 0.287 nan 8.280 nan 0.000 0.476 312 V N 3.448 123.473 119.914 0.184 0.000 2.483 312 V HA 0.333 4.434 4.120 -0.031 0.000 0.297 312 V C -1.096 175.116 176.094 0.197 0.000 1.027 312 V CA -0.666 61.680 62.300 0.077 0.000 0.855 312 V CB 1.567 33.425 31.823 0.059 0.000 0.995 312 V HN 0.735 nan 8.190 nan 0.000 0.424 313 L N 5.658 126.986 121.223 0.175 0.000 2.265 313 L HA 0.655 4.976 4.340 -0.031 0.000 0.288 313 L C -0.364 176.562 176.870 0.093 0.000 1.058 313 L CA 0.433 55.381 54.840 0.179 0.000 0.809 313 L CB 0.495 42.672 42.059 0.196 0.000 1.179 313 L HN 0.842 nan 8.230 nan 0.000 0.429 314 C N 1.705 121.046 119.300 0.069 0.000 2.994 314 C HA 0.496 4.937 4.460 -0.031 0.000 0.305 314 C C 0.955 175.963 174.990 0.030 0.000 1.251 314 C CA -0.446 58.599 59.018 0.045 0.000 1.478 314 C CB 2.010 29.772 27.740 0.037 0.000 1.922 314 C HN 0.841 nan 8.230 nan 0.000 0.472 315 S N -0.248 115.469 115.700 0.030 0.000 2.554 315 S HA 0.363 4.814 4.470 -0.031 0.000 0.226 315 S C 0.137 174.746 174.600 0.015 0.000 0.980 315 S CA 0.178 58.391 58.200 0.021 0.000 0.939 315 S CB -0.194 63.020 63.200 0.024 0.000 0.832 315 S HN 1.286 nan 8.310 nan 0.000 0.486 316 S N 0.053 115.764 115.700 0.018 0.000 2.567 316 S HA 0.529 4.980 4.470 -0.031 0.000 0.270 316 S C 0.231 174.847 174.600 0.027 0.000 1.152 316 S CA -0.874 57.337 58.200 0.019 0.000 0.835 316 S CB 1.541 64.765 63.200 0.039 0.000 1.115 316 S HN 0.164 nan 8.310 nan 0.000 0.459 317 R N 0.763 121.274 120.500 0.019 0.000 2.096 317 R HA -0.160 4.161 4.340 -0.031 0.000 0.240 317 R C 0.892 177.335 176.300 0.238 0.000 1.139 317 R CA 2.688 58.829 56.100 0.068 0.000 0.952 317 R CB -0.708 29.581 30.300 -0.019 0.000 0.854 317 R HN 0.763 nan 8.270 nan 0.000 0.436 318 D N -0.107 120.418 120.400 0.209 0.000 2.144 318 D HA -0.163 4.459 4.640 -0.031 0.000 0.199 318 D C 1.677 178.168 176.300 0.319 0.000 0.984 318 D CA 1.207 55.390 54.000 0.304 0.000 0.834 318 D CB -0.191 40.732 40.800 0.205 0.000 0.955 318 D HN 0.455 nan 8.370 nan 0.000 0.465 319 E N 0.704 121.025 120.200 0.201 0.000 2.047 319 E HA -0.151 4.180 4.350 -0.031 0.000 0.191 319 E C 1.874 178.573 176.600 0.165 0.000 0.987 319 E CA 0.847 57.340 56.400 0.155 0.000 0.799 319 E CB 0.206 29.963 29.700 0.094 0.000 0.752 319 E HN 0.139 nan 8.360 nan 0.000 0.449 320 K N -0.036 120.453 120.400 0.149 0.000 2.034 320 K HA -0.227 4.074 4.320 -0.031 0.000 0.214 320 K C 2.108 178.924 176.600 0.360 0.000 1.051 320 K CA 1.698 58.066 56.287 0.135 0.000 0.931 320 K CB -0.471 31.946 32.500 -0.139 0.000 0.715 320 K HN 0.178 nan 8.250 nan 0.000 0.446 321 F N 2.350 122.550 119.950 0.418 0.000 2.134 321 F HA -0.233 4.275 4.527 -0.030 0.000 0.299 321 F C 2.714 178.656 175.800 0.236 0.000 1.097 321 F CA 1.670 59.927 58.000 0.427 0.000 1.264 321 F CB -0.314 38.946 39.000 0.433 0.000 1.001 321 F HN 0.093 nan 8.300 nan 0.000 0.479 322 Q N 0.274 120.184 119.800 0.183 0.000 2.061 322 Q HA -0.213 4.108 4.340 -0.031 0.000 0.204 322 Q C 2.331 178.313 176.000 -0.029 0.000 0.984 322 Q CA 1.801 57.627 55.803 0.040 0.000 0.846 322 Q CB -0.451 28.364 28.738 0.129 0.000 0.902 322 Q HN 0.498 nan 8.270 nan 0.000 0.421 323 A N 0.722 123.564 122.820 0.036 0.000 1.933 323 A HA -0.181 4.120 4.320 -0.031 0.000 0.218 323 A C 1.987 179.575 177.584 0.006 0.000 1.175 323 A CA 1.351 53.403 52.037 0.026 0.000 0.628 323 A CB -0.741 18.291 19.000 0.053 0.000 0.814 323 A HN 0.498 nan 8.150 nan 0.000 0.444 324 L N -0.140 121.090 121.223 0.011 0.000 2.046 324 L HA -0.167 4.154 4.340 -0.031 0.000 0.208 324 L C 2.431 179.243 176.870 -0.097 0.000 1.077 324 L CA 2.148 56.993 54.840 0.008 0.000 0.747 324 L CB -0.847 41.257 42.059 0.075 0.000 0.896 324 L HN 0.480 nan 8.230 nan 0.000 0.432 325 C N -0.159 118.968 119.300 -0.289 0.000 2.429 325 C HA -0.109 4.332 4.460 -0.031 0.000 0.277 325 C C 2.538 177.489 174.990 -0.065 0.000 1.262 325 C CA 0.783 59.649 59.018 -0.254 0.000 1.733 325 C CB -1.491 26.042 27.740 -0.345 0.000 2.010 325 C HN 0.621 nan 8.230 nan 0.000 0.483 326 N N 1.231 119.902 118.700 -0.050 0.000 2.069 326 N HA -0.065 4.657 4.740 -0.031 0.000 0.191 326 N C 1.520 177.034 175.510 0.006 0.000 1.031 326 N CA 1.236 54.279 53.050 -0.011 0.000 0.852 326 N CB -0.570 37.911 38.487 -0.011 0.000 1.018 326 N HN 0.490 nan 8.380 nan 0.000 0.423 327 L N -0.588 120.640 121.223 0.008 0.000 2.465 327 L HA -0.072 4.249 4.340 -0.031 0.000 0.224 327 L C 1.916 178.793 176.870 0.012 0.000 1.145 327 L CA 0.290 55.130 54.840 0.000 0.000 0.834 327 L CB -0.336 41.721 42.059 -0.002 0.000 0.944 327 L HN 0.172 nan 8.230 nan 0.000 0.451 328 Y N 0.913 121.144 120.300 -0.116 0.000 2.224 328 Y HA -0.189 4.345 4.550 -0.027 0.000 0.289 328 Y C 2.341 178.156 175.900 -0.141 0.000 1.146 328 Y CA 1.506 59.501 58.100 -0.175 0.000 1.182 328 Y CB -0.157 38.105 38.460 -0.330 0.000 0.983 328 Y HN 0.117 nan 8.280 nan 0.000 0.524 329 G N -0.412 108.404 108.800 0.027 0.000 2.421 329 G HA2 -0.287 3.654 3.960 -0.031 0.000 0.216 329 G HA3 -0.287 3.654 3.960 -0.031 0.000 0.216 329 G C 1.784 176.634 174.900 -0.083 0.000 1.171 329 G CA 0.844 45.931 45.100 -0.022 0.000 0.775 329 G HN 0.533 nan 8.290 nan 0.000 0.543 330 A N 0.851 123.629 122.820 -0.071 0.000 2.015 330 A HA 0.105 4.406 4.320 -0.031 0.000 0.219 330 A C 2.304 179.828 177.584 -0.100 0.000 1.163 330 A CA 1.435 53.428 52.037 -0.074 0.000 0.646 330 A CB -0.359 18.601 19.000 -0.066 0.000 0.806 330 A HN 0.776 nan 8.150 nan 0.000 0.448 331 I N -5.248 115.234 120.570 -0.147 0.000 3.860 331 I HA 0.204 4.356 4.170 -0.031 0.000 0.319 331 I C 1.490 177.467 176.117 -0.234 0.000 1.279 331 I CA 1.200 62.403 61.300 -0.163 0.000 1.220 331 I CB 0.181 38.092 38.000 -0.148 0.000 1.027 331 I HN 0.024 nan 8.210 nan 0.000 0.428 332 T N 0.172 114.546 114.554 -0.299 0.000 3.145 332 T HA 0.390 4.721 4.350 -0.031 0.000 0.255 332 T C 1.495 176.097 174.700 -0.163 0.000 1.039 332 T CA 0.057 61.964 62.100 -0.321 0.000 0.928 332 T CB -0.325 68.218 68.868 -0.542 0.000 1.029 332 T HN 0.346 nan 8.240 nan 0.000 0.554 333 I N 1.373 121.874 120.570 -0.116 0.000 2.226 333 I HA 0.080 4.231 4.170 -0.031 0.000 0.245 333 I C 1.401 177.480 176.117 -0.062 0.000 1.100 333 I CA 0.568 61.825 61.300 -0.071 0.000 1.374 333 I CB -0.166 37.802 38.000 -0.053 0.000 1.057 333 I HN 0.314 nan 8.210 nan 0.000 0.413 334 A N -0.222 122.558 122.820 -0.067 0.000 2.479 334 A HA 0.522 4.823 4.320 -0.031 0.000 0.296 334 A C -0.567 176.980 177.584 -0.062 0.000 1.121 334 A CA -0.601 51.401 52.037 -0.059 0.000 0.743 334 A CB 0.938 19.913 19.000 -0.042 0.000 1.323 334 A HN 0.133 nan 8.150 nan 0.000 0.415 335 Q N -0.334 119.429 119.800 -0.061 0.000 2.395 335 Q HA 0.431 4.752 4.340 -0.031 0.000 0.271 335 Q C 0.006 176.039 176.000 0.054 0.000 1.026 335 Q CA 0.443 56.233 55.803 -0.022 0.000 0.900 335 Q CB 0.909 29.555 28.738 -0.153 0.000 1.266 335 Q HN 0.878 nan 8.270 nan 0.000 0.430 336 A N 2.345 125.237 122.820 0.121 0.000 2.454 336 A HA 0.758 5.059 4.320 -0.031 0.000 0.302 336 A C -1.039 176.600 177.584 0.092 0.000 1.079 336 A CA -0.756 51.328 52.037 0.078 0.000 0.731 336 A CB 1.485 20.468 19.000 -0.028 0.000 1.299 336 A HN 0.717 nan 8.150 nan 0.000 0.413 337 M N 1.478 121.081 119.600 0.004 0.000 2.393 337 M HA 0.546 5.007 4.480 -0.031 0.000 0.316 337 M C -1.200 174.952 176.300 -0.246 0.000 1.087 337 M CA -0.076 55.092 55.300 -0.220 0.000 0.937 337 M CB 1.931 34.360 32.600 -0.285 0.000 1.668 337 M HN 0.564 nan 8.290 nan 0.000 0.438 338 I N 2.329 122.694 120.570 -0.341 0.000 2.465 338 I HA 0.450 4.601 4.170 -0.031 0.000 0.291 338 I C -1.376 174.579 176.117 -0.269 0.000 1.014 338 I CA -0.523 60.682 61.300 -0.158 0.000 1.093 338 I CB 1.611 39.588 38.000 -0.039 0.000 1.267 338 I HN 0.500 nan 8.210 nan 0.000 0.431 339 F N 4.498 124.529 119.950 0.135 0.000 2.444 339 F HA 0.489 4.993 4.527 -0.037 0.000 0.342 339 F C 0.028 175.960 175.800 0.220 0.000 1.121 339 F CA -0.440 57.645 58.000 0.141 0.000 0.997 339 F CB 1.512 40.589 39.000 0.128 0.000 1.130 339 F HN 0.349 nan 8.300 nan 0.000 0.454 340 C N 1.912 121.439 119.300 0.378 0.000 2.614 340 C HA 0.251 4.692 4.460 -0.031 0.000 0.320 340 C C 1.584 176.773 174.990 0.332 0.000 1.200 340 C CA -0.591 58.643 59.018 0.360 0.000 1.700 340 C CB 1.357 29.246 27.740 0.248 0.000 2.275 340 C HN 0.979 nan 8.230 nan 0.000 0.492 341 H N 1.009 120.209 119.070 0.216 0.000 2.462 341 H HA 0.046 4.582 4.556 -0.032 0.000 0.292 341 H C 1.060 176.460 175.328 0.119 0.000 1.049 341 H CA 2.019 58.158 56.048 0.152 0.000 1.334 341 H CB 0.263 30.101 29.762 0.127 0.000 1.404 341 H HN 0.818 nan 8.280 nan 0.000 0.544 342 T N -3.433 111.173 114.554 0.087 0.000 2.896 342 T HA 0.362 4.693 4.350 -0.031 0.000 0.297 342 T C 0.854 175.582 174.700 0.047 0.000 1.108 342 T CA -0.971 61.128 62.100 -0.002 0.000 1.004 342 T CB 2.081 70.958 68.868 0.014 0.000 1.159 342 T HN 0.167 nan 8.240 nan 0.000 0.499 343 R N 0.465 120.979 120.500 0.023 0.000 2.105 343 R HA -0.030 4.291 4.340 -0.031 0.000 0.239 343 R C 2.246 178.577 176.300 0.052 0.000 1.135 343 R CA 1.611 57.731 56.100 0.034 0.000 0.967 343 R CB -0.241 30.070 30.300 0.018 0.000 0.861 343 R HN 0.643 nan 8.270 nan 0.000 0.442 344 K N -0.453 119.978 120.400 0.053 0.000 2.057 344 K HA -0.058 4.244 4.320 -0.031 0.000 0.206 344 K C 2.085 178.759 176.600 0.123 0.000 1.050 344 K CA 1.694 58.024 56.287 0.072 0.000 0.935 344 K CB -0.068 32.460 32.500 0.047 0.000 0.715 344 K HN 0.099 nan 8.250 nan 0.000 0.439 345 T N 1.073 115.701 114.554 0.123 0.000 2.833 345 T HA -0.149 4.182 4.350 -0.031 0.000 0.269 345 T C 1.911 176.739 174.700 0.213 0.000 1.054 345 T CA 1.295 63.508 62.100 0.187 0.000 1.135 345 T CB -0.219 68.768 68.868 0.198 0.000 0.869 345 T HN 0.324 nan 8.240 nan 0.000 0.466 346 A N 1.893 124.792 122.820 0.132 0.000 1.877 346 A HA -0.111 4.190 4.320 -0.031 0.000 0.216 346 A C 2.602 180.218 177.584 0.052 0.000 1.186 346 A CA 2.176 54.256 52.037 0.072 0.000 0.620 346 A CB -0.862 18.165 19.000 0.045 0.000 0.822 346 A HN 0.611 nan 8.150 nan 0.000 0.443 347 S N -2.105 113.637 115.700 0.071 0.000 2.395 347 S HA -0.186 4.266 4.470 -0.031 0.000 0.225 347 S C 1.770 176.402 174.600 0.054 0.000 1.027 347 S CA 1.163 59.388 58.200 0.041 0.000 0.965 347 S CB -0.839 62.384 63.200 0.040 0.000 0.812 347 S HN 0.764 nan 8.310 nan 0.000 0.482 348 W N 2.036 123.304 121.300 -0.054 0.000 2.335 348 W HA -0.080 4.560 4.660 -0.033 0.000 0.311 348 W C 1.927 178.377 176.519 -0.115 0.000 1.213 348 W CA 1.239 58.540 57.345 -0.074 0.000 1.274 348 W CB -0.572 28.855 29.460 -0.054 0.000 1.148 348 W HN 0.323 nan 8.180 nan 0.000 0.498 349 L N 1.741 122.974 121.223 0.016 0.000 2.017 349 L HA -0.052 4.269 4.340 -0.031 0.000 0.208 349 L C 2.544 179.226 176.870 -0.314 0.000 1.073 349 L CA 2.891 57.542 54.840 -0.316 0.000 0.745 349 L CB -1.508 40.434 42.059 -0.196 0.000 0.894 349 L HN 0.101 nan 8.230 nan 0.000 0.432 350 A N -0.506 122.209 122.820 -0.175 0.000 1.908 350 A HA -0.150 4.151 4.320 -0.031 0.000 0.218 350 A C 2.437 179.920 177.584 -0.169 0.000 1.181 350 A CA 1.939 53.898 52.037 -0.130 0.000 0.627 350 A CB -1.197 17.754 19.000 -0.081 0.000 0.818 350 A HN 0.593 nan 8.150 nan 0.000 0.445 351 A N -0.640 122.043 122.820 -0.227 0.000 1.930 351 A HA -0.112 4.189 4.320 -0.031 0.000 0.217 351 A C 1.969 179.352 177.584 -0.336 0.000 1.175 351 A CA 1.622 53.513 52.037 -0.243 0.000 0.627 351 A CB -0.346 18.523 19.000 -0.218 0.000 0.815 351 A HN 0.463 nan 8.150 nan 0.000 0.443 352 E N 0.229 120.082 120.200 -0.578 0.000 2.047 352 E HA -0.107 4.224 4.350 -0.031 0.000 0.191 352 E C 2.089 178.548 176.600 -0.236 0.000 0.987 352 E CA 0.876 56.878 56.400 -0.663 0.000 0.799 352 E CB -0.527 28.311 29.700 -1.435 0.000 0.752 352 E HN 0.664 nan 8.360 nan 0.000 0.449 353 L N 1.126 122.308 121.223 -0.069 0.000 2.081 353 L HA -0.200 4.121 4.340 -0.031 0.000 0.212 353 L C 2.430 179.279 176.870 -0.033 0.000 1.080 353 L CA 1.203 56.080 54.840 0.062 0.000 0.754 353 L CB -0.433 41.641 42.059 0.026 0.000 0.893 353 L HN 0.031 nan 8.230 nan 0.000 0.433 354 S N -0.442 115.210 115.700 -0.080 0.000 2.402 354 S HA -0.147 4.304 4.470 -0.031 0.000 0.229 354 S C 1.850 176.382 174.600 -0.114 0.000 1.021 354 S CA 1.028 59.177 58.200 -0.085 0.000 0.974 354 S CB -0.120 63.035 63.200 -0.075 0.000 0.800 354 S HN 0.386 nan 8.310 nan 0.000 0.484 355 K N 0.996 121.320 120.400 -0.127 0.000 2.283 355 K HA -0.002 4.300 4.320 -0.031 0.000 0.202 355 K C 1.456 177.981 176.600 -0.124 0.000 1.048 355 K CA 0.768 56.983 56.287 -0.119 0.000 0.948 355 K CB 0.023 32.445 32.500 -0.130 0.000 0.742 355 K HN 0.255 nan 8.250 nan 0.000 0.458 356 E N -0.395 119.714 120.200 -0.153 0.000 2.502 356 E HA 0.000 4.332 4.350 -0.031 0.000 0.194 356 E C 0.951 177.272 176.600 -0.466 0.000 1.062 356 E CA 0.594 56.836 56.400 -0.264 0.000 0.867 356 E CB 0.621 30.151 29.700 -0.283 0.000 0.888 356 E HN 0.477 nan 8.360 nan 0.000 0.510 357 G N 1.940 110.532 108.800 -0.346 0.000 2.141 357 G HA2 -0.197 3.744 3.960 -0.031 0.000 0.242 357 G HA3 -0.197 3.744 3.960 -0.031 0.000 0.242 357 G C -0.022 174.698 174.900 -0.300 0.000 0.982 357 G CA -0.192 44.737 45.100 -0.286 0.000 0.662 357 G HN 0.293 nan 8.290 nan 0.000 0.527 358 H N 0.153 119.149 119.070 -0.123 0.000 2.502 358 H HA 0.447 4.986 4.556 -0.029 0.000 0.327 358 H C 0.396 175.710 175.328 -0.024 0.000 1.099 358 H CA -0.168 55.818 56.048 -0.104 0.000 1.323 358 H CB 1.262 30.811 29.762 -0.354 0.000 1.450 358 H HN 0.417 nan 8.280 nan 0.000 0.502 359 Q N 2.988 122.892 119.800 0.174 0.000 2.337 359 Q HA 0.393 4.714 4.340 -0.031 0.000 0.255 359 Q C -0.697 175.384 176.000 0.136 0.000 0.997 359 Q CA -0.626 55.246 55.803 0.114 0.000 0.925 359 Q CB 0.386 29.180 28.738 0.093 0.000 1.212 359 Q HN 0.546 nan 8.270 nan 0.000 0.436 360 V N 0.274 120.242 119.914 0.090 0.000 3.001 360 V HA 0.999 5.100 4.120 -0.031 0.000 0.314 360 V C -1.013 175.095 176.094 0.024 0.000 1.099 360 V CA -0.945 61.397 62.300 0.071 0.000 0.989 360 V CB 1.713 33.573 31.823 0.063 0.000 1.040 360 V HN 0.741 nan 8.190 nan 0.000 0.434 361 A N 3.009 125.824 122.820 -0.008 0.000 2.330 361 A HA 0.862 5.163 4.320 -0.031 0.000 0.327 361 A C -0.883 176.650 177.584 -0.085 0.000 1.155 361 A CA -0.635 51.382 52.037 -0.033 0.000 0.803 361 A CB 1.351 20.340 19.000 -0.018 0.000 1.208 361 A HN 1.622 nan 8.150 nan 0.000 0.477 362 L N 2.518 123.702 121.223 -0.065 0.000 2.309 362 L HA 0.841 5.163 4.340 -0.031 0.000 0.282 362 L C -1.154 175.675 176.870 -0.068 0.000 1.036 362 L CA -0.527 54.269 54.840 -0.073 0.000 0.806 362 L CB 1.463 43.493 42.059 -0.048 0.000 1.220 362 L HN 0.630 nan 8.230 nan 0.000 0.429 363 L N 5.027 126.202 121.223 -0.080 0.000 2.441 363 L HA 0.818 5.139 4.340 -0.031 0.000 0.270 363 L C -0.836 176.018 176.870 -0.027 0.000 0.973 363 L CA 0.403 55.211 54.840 -0.053 0.000 0.842 363 L CB 1.669 43.681 42.059 -0.079 0.000 1.239 363 L HN 0.902 nan 8.230 nan 0.000 0.406 364 S N 1.886 117.584 115.700 -0.003 0.000 2.656 364 S HA 0.648 5.100 4.470 -0.031 0.000 0.273 364 S C 0.578 175.188 174.600 0.016 0.000 1.168 364 S CA -0.165 58.043 58.200 0.014 0.000 0.817 364 S CB 1.042 64.250 63.200 0.014 0.000 1.146 364 S HN 0.821 nan 8.310 nan 0.000 0.475 365 G N 0.244 109.057 108.800 0.023 0.000 2.776 365 G HA2 0.026 3.967 3.960 -0.031 0.000 0.209 365 G HA3 0.026 3.967 3.960 -0.031 0.000 0.209 365 G C 0.930 175.830 174.900 -0.001 0.000 1.145 365 G CA 0.621 45.731 45.100 0.017 0.000 0.791 365 G HN 0.912 nan 8.290 nan 0.000 0.530 366 E N -0.466 119.734 120.200 -0.001 0.000 2.481 366 E HA 0.138 4.469 4.350 -0.031 0.000 0.195 366 E C 0.911 177.503 176.600 -0.014 0.000 1.047 366 E CA -0.249 56.147 56.400 -0.006 0.000 0.867 366 E CB -0.029 29.671 29.700 -0.001 0.000 0.858 366 E HN 0.328 nan 8.360 nan 0.000 0.513 367 M N 1.267 120.857 119.600 -0.017 0.000 2.288 367 M HA 0.279 4.740 4.480 -0.031 0.000 0.334 367 M C 0.253 176.527 176.300 -0.043 0.000 1.150 367 M CA -0.477 54.809 55.300 -0.022 0.000 1.118 367 M CB 1.396 33.987 32.600 -0.014 0.000 1.501 367 M HN 0.012 nan 8.290 nan 0.000 0.462 368 M N 1.039 120.612 119.600 -0.045 0.000 2.245 368 M HA 0.010 4.471 4.480 -0.031 0.000 0.330 368 M C 1.338 177.572 176.300 -0.110 0.000 1.098 368 M CA -0.345 54.912 55.300 -0.071 0.000 1.172 368 M CB 0.738 33.308 32.600 -0.049 0.000 1.467 368 M HN 0.719 nan 8.290 nan 0.000 0.454 369 V N -0.261 119.531 119.914 -0.203 0.000 2.407 369 V HA -0.216 3.885 4.120 -0.031 0.000 0.248 369 V C 1.468 177.476 176.094 -0.143 0.000 1.055 369 V CA 1.899 63.975 62.300 -0.374 0.000 1.049 369 V CB -0.992 30.385 31.823 -0.743 0.000 0.662 369 V HN 0.900 nan 8.190 nan 0.000 0.455 370 E N 0.795 120.956 120.200 -0.065 0.000 2.110 370 E HA -0.180 4.152 4.350 -0.031 0.000 0.193 370 E C 2.308 178.922 176.600 0.023 0.000 0.988 370 E CA 1.701 58.105 56.400 0.006 0.000 0.804 370 E CB -0.479 29.222 29.700 0.002 0.000 0.745 370 E HN 0.764 nan 8.360 nan 0.000 0.458 371 Q N 0.200 120.002 119.800 0.002 0.000 2.083 371 Q HA -0.024 4.297 4.340 -0.031 0.000 0.198 371 Q C 2.221 178.242 176.000 0.035 0.000 0.969 371 Q CA 0.979 56.790 55.803 0.013 0.000 0.838 371 Q CB -0.069 28.668 28.738 -0.001 0.000 0.900 371 Q HN 0.180 nan 8.270 nan 0.000 0.436 372 R N 0.535 121.058 120.500 0.039 0.000 2.083 372 R HA -0.140 4.181 4.340 -0.031 0.000 0.237 372 R C 2.334 178.730 176.300 0.160 0.000 1.137 372 R CA 1.350 57.506 56.100 0.093 0.000 0.951 372 R CB -0.505 29.861 30.300 0.110 0.000 0.851 372 R HN 0.205 nan 8.270 nan 0.000 0.434 373 A N 1.211 124.171 122.820 0.233 0.000 1.908 373 A HA -0.147 4.155 4.320 -0.031 0.000 0.218 373 A C 2.359 180.003 177.584 0.099 0.000 1.181 373 A CA 1.839 53.996 52.037 0.201 0.000 0.627 373 A CB -0.679 18.454 19.000 0.222 0.000 0.818 373 A HN 0.428 nan 8.150 nan 0.000 0.445 374 A N -0.924 121.943 122.820 0.078 0.000 1.968 374 A HA 0.127 4.428 4.320 -0.031 0.000 0.217 374 A C 2.189 179.807 177.584 0.057 0.000 1.169 374 A CA 1.523 53.592 52.037 0.053 0.000 0.638 374 A CB -0.638 18.385 19.000 0.039 0.000 0.812 374 A HN 0.346 nan 8.150 nan 0.000 0.446 375 V N -0.433 119.516 119.914 0.059 0.000 2.379 375 V HA -0.181 3.920 4.120 -0.031 0.000 0.245 375 V C 2.334 178.480 176.094 0.087 0.000 1.044 375 V CA 1.775 64.109 62.300 0.057 0.000 1.036 375 V CB -0.534 31.305 31.823 0.026 0.000 0.664 375 V HN 0.566 nan 8.190 nan 0.000 0.453 376 I N 0.201 120.824 120.570 0.089 0.000 2.286 376 I HA -0.212 3.939 4.170 -0.031 0.000 0.248 376 I C 2.455 178.653 176.117 0.137 0.000 1.115 376 I CA 1.741 63.115 61.300 0.124 0.000 1.392 376 I CB -0.322 37.736 38.000 0.097 0.000 1.065 376 I HN 0.388 nan 8.210 nan 0.000 0.418 377 E N 0.276 120.528 120.200 0.087 0.000 2.077 377 E HA -0.259 4.072 4.350 -0.031 0.000 0.193 377 E C 2.393 179.034 176.600 0.068 0.000 0.989 377 E CA 1.084 57.521 56.400 0.061 0.000 0.800 377 E CB -0.057 29.664 29.700 0.035 0.000 0.746 377 E HN 0.463 nan 8.360 nan 0.000 0.452 378 R N -0.546 120.004 120.500 0.084 0.000 2.096 378 R HA -0.130 4.191 4.340 -0.031 0.000 0.235 378 R C 2.321 178.695 176.300 0.124 0.000 1.127 378 R CA 1.329 57.478 56.100 0.083 0.000 0.968 378 R CB -0.392 29.954 30.300 0.077 0.000 0.861 378 R HN 0.225 nan 8.270 nan 0.000 0.440 379 F N 1.720 121.670 119.950 -0.000 0.000 2.186 379 F HA -0.115 4.390 4.527 -0.036 0.000 0.299 379 F C 2.168 177.966 175.800 -0.003 0.000 1.090 379 F CA 1.376 59.374 58.000 -0.004 0.000 1.307 379 F CB 0.002 38.998 39.000 -0.007 0.000 1.019 379 F HN -0.192 nan 8.300 nan 0.000 0.489 380 R N 0.226 120.736 120.500 0.016 0.000 2.096 380 R HA -0.144 4.177 4.340 -0.031 0.000 0.235 380 R C 1.824 178.061 176.300 -0.103 0.000 1.127 380 R CA 1.686 57.739 56.100 -0.079 0.000 0.968 380 R CB -0.433 29.867 30.300 0.001 0.000 0.861 380 R HN 0.400 nan 8.270 nan 0.000 0.440 381 E N -0.676 119.490 120.200 -0.057 0.000 2.511 381 E HA 0.013 4.344 4.350 -0.031 0.000 0.196 381 E C 0.842 177.398 176.600 -0.073 0.000 1.066 381 E CA 0.355 56.724 56.400 -0.051 0.000 0.871 381 E CB 0.351 30.040 29.700 -0.018 0.000 0.863 381 E HN 0.540 nan 8.360 nan 0.000 0.520 382 G N 1.730 110.454 108.800 -0.128 0.000 2.168 382 G HA2 -0.387 3.554 3.960 -0.031 0.000 0.263 382 G HA3 -0.387 3.554 3.960 -0.031 0.000 0.263 382 G C 0.891 175.757 174.900 -0.056 0.000 0.977 382 G CA 0.774 45.793 45.100 -0.135 0.000 0.659 382 G HN 0.279 nan 8.290 nan 0.000 0.533 383 K N -0.198 120.192 120.400 -0.016 0.000 2.283 383 K HA 0.027 4.328 4.320 -0.031 0.000 0.202 383 K C 0.563 177.196 176.600 0.055 0.000 1.048 383 K CA 0.964 57.263 56.287 0.020 0.000 0.948 383 K CB 0.049 32.565 32.500 0.027 0.000 0.742 383 K HN 0.441 nan 8.250 nan 0.000 0.458 384 E N 0.094 120.353 120.200 0.098 0.000 2.248 384 E HA 0.150 4.481 4.350 -0.031 0.000 0.267 384 E C -0.021 176.706 176.600 0.210 0.000 0.877 384 E CA -0.410 56.097 56.400 0.179 0.000 0.759 384 E CB 1.898 31.760 29.700 0.270 0.000 1.182 384 E HN -0.198 nan 8.360 nan 0.000 0.418 385 K N 0.271 120.775 120.400 0.173 0.000 2.334 385 K HA 0.217 4.518 4.320 -0.031 0.000 0.195 385 K C 0.427 177.190 176.600 0.273 0.000 1.045 385 K CA 0.245 56.613 56.287 0.135 0.000 1.004 385 K CB 0.673 33.196 32.500 0.039 0.000 0.837 385 K HN 0.191 nan 8.250 nan 0.000 0.510 386 V N 2.133 122.195 119.914 0.246 0.000 2.525 386 V HA 0.312 4.413 4.120 -0.031 0.000 0.299 386 V C -1.266 174.805 176.094 -0.038 0.000 1.034 386 V CA -1.122 61.248 62.300 0.117 0.000 0.863 386 V CB 2.009 33.886 31.823 0.091 0.000 0.999 386 V HN -0.049 nan 8.190 nan 0.000 0.423 387 L N 6.480 127.529 121.223 -0.290 0.000 2.305 387 L HA 0.713 5.034 4.340 -0.031 0.000 0.284 387 L C -0.570 176.085 176.870 -0.360 0.000 1.013 387 L CA -0.076 54.445 54.840 -0.530 0.000 0.819 387 L CB 1.815 43.156 42.059 -1.197 0.000 1.227 387 L HN 0.438 nan 8.230 nan 0.000 0.417 388 V N 4.877 124.640 119.914 -0.252 0.000 2.370 388 V HA 0.702 4.803 4.120 -0.031 0.000 0.283 388 V C 0.172 176.148 176.094 -0.197 0.000 1.023 388 V CA -0.159 62.023 62.300 -0.197 0.000 0.857 388 V CB 1.358 33.111 31.823 -0.116 0.000 0.985 388 V HN 0.916 nan 8.190 nan 0.000 0.443 389 T N 2.988 117.408 114.554 -0.224 0.000 2.787 389 T HA 0.635 4.966 4.350 -0.031 0.000 0.297 389 T C -0.084 174.613 174.700 -0.003 0.000 1.221 389 T CA 0.151 62.155 62.100 -0.160 0.000 1.006 389 T CB 2.070 70.775 68.868 -0.273 0.000 1.328 389 T HN 0.831 nan 8.240 nan 0.000 0.509 390 T N 0.458 115.069 114.554 0.095 0.000 2.893 390 T HA 0.415 4.746 4.350 -0.031 0.000 0.279 390 T C 1.096 176.006 174.700 0.350 0.000 0.991 390 T CA -0.630 61.592 62.100 0.203 0.000 0.950 390 T CB 0.272 69.207 68.868 0.112 0.000 1.223 390 T HN 0.461 nan 8.240 nan 0.000 0.585 391 N N -0.009 118.847 118.700 0.260 0.000 2.513 391 N HA -0.086 4.635 4.740 -0.031 0.000 0.187 391 N C 1.799 177.413 175.510 0.174 0.000 1.056 391 N CA 0.412 53.575 53.050 0.189 0.000 0.907 391 N CB -0.875 37.658 38.487 0.076 0.000 0.954 391 N HN 0.458 nan 8.380 nan 0.000 0.445 392 V N -0.103 119.906 119.914 0.158 0.000 2.439 392 V HA -0.278 3.824 4.120 -0.031 0.000 0.253 392 V C 1.401 177.591 176.094 0.160 0.000 1.074 392 V CA 1.529 63.909 62.300 0.134 0.000 1.076 392 V CB -0.326 31.559 31.823 0.104 0.000 0.664 392 V HN 0.418 nan 8.190 nan 0.000 0.461 393 C N -0.171 119.278 119.300 0.248 0.000 2.780 393 C HA 0.534 4.976 4.460 -0.031 0.000 0.287 393 C C 2.468 177.702 174.990 0.406 0.000 1.288 393 C CA -0.181 59.007 59.018 0.282 0.000 1.713 393 C CB -1.167 26.685 27.740 0.187 0.000 1.955 393 C HN 0.668 nan 8.230 nan 0.000 0.613 394 A N 0.962 123.944 122.820 0.269 0.000 1.968 394 A HA 0.023 4.324 4.320 -0.031 0.000 0.217 394 A C 1.176 178.785 177.584 0.042 0.000 1.169 394 A CA 0.977 53.005 52.037 -0.015 0.000 0.638 394 A CB -0.003 18.897 19.000 -0.166 0.000 0.812 394 A HN 0.656 nan 8.150 nan 0.000 0.446 395 R N -2.286 118.244 120.500 0.049 0.000 2.514 395 R HA 0.474 4.795 4.340 -0.031 0.000 0.301 395 R C 1.090 177.447 176.300 0.094 0.000 0.962 395 R CA 0.217 56.330 56.100 0.022 0.000 0.882 395 R CB 1.211 31.417 30.300 -0.156 0.000 1.143 395 R HN 0.463 nan 8.270 nan 0.000 0.452 396 G N 2.546 111.433 108.800 0.144 0.000 2.480 396 G HA2 -0.293 3.648 3.960 -0.031 0.000 0.246 396 G HA3 -0.293 3.648 3.960 -0.031 0.000 0.246 396 G C 0.417 175.389 174.900 0.120 0.000 1.073 396 G CA -0.054 45.124 45.100 0.131 0.000 0.643 396 G HN 0.474 nan 8.290 nan 0.000 0.525 397 I N 2.124 122.770 120.570 0.127 0.000 2.821 397 I HA 0.235 4.386 4.170 -0.031 0.000 0.294 397 I C 0.280 176.478 176.117 0.136 0.000 1.210 397 I CA 0.057 61.435 61.300 0.130 0.000 1.430 397 I CB 0.461 38.553 38.000 0.154 0.000 1.356 397 I HN 0.364 nan 8.210 nan 0.000 0.563 398 D N 6.546 127.014 120.400 0.113 0.000 2.454 398 D HA 0.491 5.112 4.640 -0.031 0.000 0.247 398 D C -1.227 175.124 176.300 0.085 0.000 1.129 398 D CA -0.258 53.801 54.000 0.099 0.000 0.877 398 D CB 0.963 41.811 40.800 0.079 0.000 1.082 398 D HN 0.161 nan 8.370 nan 0.000 0.537 399 V N 4.847 124.815 119.914 0.090 0.000 2.409 399 V HA 0.189 4.290 4.120 -0.031 0.000 0.290 399 V C 0.913 177.012 176.094 0.009 0.000 1.017 399 V CA -0.574 61.749 62.300 0.037 0.000 0.841 399 V CB 1.537 33.389 31.823 0.049 0.000 1.003 399 V HN 0.570 nan 8.190 nan 0.000 0.426 400 E N 2.185 122.378 120.200 -0.011 0.000 2.268 400 E HA -0.151 4.180 4.350 -0.031 0.000 0.195 400 E C 1.192 177.783 176.600 -0.015 0.000 0.995 400 E CA 0.595 56.998 56.400 0.005 0.000 0.836 400 E CB 0.214 29.918 29.700 0.007 0.000 0.763 400 E HN 0.606 nan 8.360 nan 0.000 0.491 401 Q N 0.416 120.178 119.800 -0.063 0.000 2.444 401 Q HA 0.040 4.361 4.340 -0.031 0.000 0.206 401 Q C 0.166 176.127 176.000 -0.065 0.000 0.948 401 Q CA 0.229 55.984 55.803 -0.081 0.000 0.946 401 Q CB 0.383 29.034 28.738 -0.145 0.000 1.027 401 Q HN 0.099 nan 8.270 nan 0.000 0.513 402 V N 2.558 122.456 119.914 -0.026 0.000 2.415 402 V HA -0.003 4.098 4.120 -0.031 0.000 0.267 402 V C 1.225 177.344 176.094 0.042 0.000 1.042 402 V CA 0.660 62.984 62.300 0.041 0.000 1.000 402 V CB 0.791 32.696 31.823 0.136 0.000 1.015 402 V HN 0.284 nan 8.190 nan 0.000 0.478 403 S N 3.567 119.284 115.700 0.029 0.000 2.540 403 S HA 0.289 4.741 4.470 -0.031 0.000 0.222 403 S C 0.066 174.687 174.600 0.034 0.000 1.008 403 S CA -0.268 57.947 58.200 0.024 0.000 0.939 403 S CB 0.636 63.838 63.200 0.004 0.000 0.865 403 S HN 0.385 nan 8.310 nan 0.000 0.499 404 V N 1.720 121.660 119.914 0.042 0.000 2.686 404 V HA 0.572 4.674 4.120 -0.031 0.000 0.306 404 V C -0.933 175.208 176.094 0.080 0.000 1.065 404 V CA -0.775 61.555 62.300 0.050 0.000 0.894 404 V CB 1.941 33.774 31.823 0.017 0.000 1.004 404 V HN 0.178 nan 8.190 nan 0.000 0.424 405 V N 5.626 125.604 119.914 0.107 0.000 2.459 405 V HA 0.574 4.675 4.120 -0.031 0.000 0.295 405 V C -0.450 175.748 176.094 0.173 0.000 1.029 405 V CA -0.428 61.969 62.300 0.163 0.000 0.874 405 V CB 1.816 33.758 31.823 0.198 0.000 0.985 405 V HN 0.720 nan 8.190 nan 0.000 0.438 406 I N 4.414 125.105 120.570 0.201 0.000 2.406 406 I HA 0.405 4.556 4.170 -0.031 0.000 0.290 406 I C -0.008 176.306 176.117 0.328 0.000 0.999 406 I CA -0.289 61.149 61.300 0.230 0.000 1.124 406 I CB 1.628 39.749 38.000 0.201 0.000 1.289 406 I HN 0.490 nan 8.210 nan 0.000 0.441 407 N N 6.230 125.116 118.700 0.310 0.000 2.521 407 N HA 0.104 4.825 4.740 -0.031 0.000 0.236 407 N C 0.601 176.304 175.510 0.322 0.000 1.067 407 N CA -0.089 53.163 53.050 0.336 0.000 0.939 407 N CB 0.764 39.414 38.487 0.272 0.000 1.201 407 N HN 0.572 nan 8.380 nan 0.000 0.511 408 F N 1.576 121.661 119.950 0.226 0.000 2.113 408 F HA -0.007 4.500 4.527 -0.034 0.000 0.297 408 F C 0.367 176.280 175.800 0.189 0.000 1.103 408 F CA 1.009 59.132 58.000 0.205 0.000 1.248 408 F CB 0.430 39.563 39.000 0.221 0.000 0.999 408 F HN 0.215 nan 8.300 nan 0.000 0.475 409 D N 0.909 121.510 120.400 0.334 0.000 2.163 409 D HA 0.288 4.909 4.640 -0.031 0.000 0.248 409 D C -0.669 175.732 176.300 0.168 0.000 1.035 409 D CA -0.358 53.753 54.000 0.184 0.000 0.872 409 D CB 1.972 42.936 40.800 0.273 0.000 1.183 409 D HN -0.106 nan 8.370 nan 0.000 0.445 410 L N 3.056 124.329 121.223 0.083 0.000 2.417 410 L HA 0.260 4.582 4.340 -0.031 0.000 0.268 410 L C -1.916 175.009 176.870 0.092 0.000 1.158 410 L CA -1.374 53.521 54.840 0.093 0.000 0.819 410 L CB -0.109 41.966 42.059 0.027 0.000 1.112 410 L HN 0.144 nan 8.230 nan 0.000 0.458 411 P HA 0.255 nan 4.420 nan 0.000 0.282 411 P C -1.086 176.261 177.300 0.077 0.000 1.262 411 P CA -0.228 62.949 63.100 0.128 0.000 0.773 411 P CB 1.119 32.897 31.700 0.130 0.000 0.879 412 V N 0.415 120.383 119.914 0.089 0.000 2.914 412 V HA 0.579 4.681 4.120 -0.031 0.000 0.314 412 V C -0.085 176.082 176.094 0.123 0.000 1.084 412 V CA -1.212 61.124 62.300 0.059 0.000 0.963 412 V CB 1.796 33.612 31.823 -0.012 0.000 1.025 412 V HN 0.503 nan 8.190 nan 0.000 0.432 413 D N 2.168 122.613 120.400 0.076 0.000 2.398 413 D HA 0.212 4.833 4.640 -0.031 0.000 0.264 413 D C 1.168 177.521 176.300 0.089 0.000 1.263 413 D CA 0.061 54.102 54.000 0.069 0.000 1.037 413 D CB 0.526 41.345 40.800 0.031 0.000 1.101 413 D HN 0.788 nan 8.370 nan 0.000 0.551 414 K N -0.930 119.503 120.400 0.055 0.000 2.097 414 K HA -0.173 4.128 4.320 -0.031 0.000 0.206 414 K C 1.034 177.665 176.600 0.052 0.000 1.049 414 K CA 1.355 57.673 56.287 0.051 0.000 0.933 414 K CB -0.280 32.231 32.500 0.018 0.000 0.717 414 K HN 0.200 nan 8.250 nan 0.000 0.442 415 D N 0.372 120.794 120.400 0.038 0.000 2.178 415 D HA -0.054 4.567 4.640 -0.031 0.000 0.201 415 D C 1.328 177.653 176.300 0.042 0.000 0.980 415 D CA 1.819 55.838 54.000 0.031 0.000 0.842 415 D CB 0.037 40.849 40.800 0.020 0.000 0.948 415 D HN 0.608 nan 8.370 nan 0.000 0.472 416 G N 0.106 108.939 108.800 0.056 0.000 2.163 416 G HA2 -0.220 3.721 3.960 -0.031 0.000 0.213 416 G HA3 -0.220 3.721 3.960 -0.031 0.000 0.213 416 G C 0.176 175.114 174.900 0.062 0.000 0.991 416 G CA -0.303 44.834 45.100 0.062 0.000 0.653 416 G HN 0.186 nan 8.290 nan 0.000 0.518 417 N N 1.507 120.226 118.700 0.033 0.000 2.444 417 N HA 0.381 5.102 4.740 -0.031 0.000 0.255 417 N C -2.686 172.811 175.510 -0.021 0.000 1.255 417 N CA -0.931 52.120 53.050 0.001 0.000 0.933 417 N CB 0.643 39.126 38.487 -0.008 0.000 1.143 417 N HN 0.067 nan 8.380 nan 0.000 0.453 418 P HA -0.003 nan 4.420 nan 0.000 0.267 418 P C -0.418 176.845 177.300 -0.061 0.000 1.205 418 P CA 0.211 63.266 63.100 -0.076 0.000 0.765 418 P CB 0.349 31.975 31.700 -0.123 0.000 0.828 419 D N 3.329 123.719 120.400 -0.017 0.000 2.518 419 D HA 0.060 4.681 4.640 -0.031 0.000 0.230 419 D C 0.759 177.084 176.300 0.042 0.000 1.138 419 D CA -0.208 53.798 54.000 0.010 0.000 0.964 419 D CB -0.351 40.480 40.800 0.051 0.000 1.011 419 D HN 0.079 nan 8.370 nan 0.000 0.517 420 N N 2.352 121.020 118.700 -0.054 0.000 2.104 420 N HA -0.187 4.534 4.740 -0.031 0.000 0.190 420 N C 1.180 176.856 175.510 0.276 0.000 1.024 420 N CA 1.157 54.212 53.050 0.008 0.000 0.853 420 N CB 0.176 38.285 38.487 -0.630 0.000 1.008 420 N HN 0.474 nan 8.380 nan 0.000 0.424 421 E N 0.248 120.548 120.200 0.166 0.000 2.031 421 E HA -0.072 4.260 4.350 -0.031 0.000 0.193 421 E C 2.075 178.848 176.600 0.289 0.000 0.994 421 E CA 1.416 57.965 56.400 0.248 0.000 0.800 421 E CB -0.644 29.161 29.700 0.174 0.000 0.752 421 E HN 0.296 nan 8.360 nan 0.000 0.447 422 T N 0.248 114.910 114.554 0.180 0.000 2.720 422 T HA -0.219 4.112 4.350 -0.031 0.000 0.268 422 T C 1.574 176.327 174.700 0.089 0.000 1.037 422 T CA 1.466 63.634 62.100 0.113 0.000 1.144 422 T CB -0.561 68.336 68.868 0.048 0.000 0.864 422 T HN 0.249 nan 8.240 nan 0.000 0.444 423 Y N 1.439 121.756 120.300 0.028 0.000 2.114 423 Y HA -0.160 4.373 4.550 -0.028 0.000 0.282 423 Y C 2.124 177.985 175.900 -0.065 0.000 1.165 423 Y CA 1.105 59.200 58.100 -0.008 0.000 1.148 423 Y CB -0.519 37.979 38.460 0.064 0.000 0.972 423 Y HN 0.118 nan 8.280 nan 0.000 0.504 424 L N -0.507 120.728 121.223 0.020 0.000 2.109 424 L HA -0.134 4.187 4.340 -0.031 0.000 0.207 424 L C 2.121 178.824 176.870 -0.277 0.000 1.086 424 L CA 1.923 56.625 54.840 -0.229 0.000 0.760 424 L CB -0.716 41.248 42.059 -0.159 0.000 0.910 424 L HN 0.261 nan 8.230 nan 0.000 0.437 425 H N -1.024 117.972 119.070 -0.122 0.000 2.326 425 H HA -0.025 4.517 4.556 -0.023 0.000 0.301 425 H C 2.358 177.571 175.328 -0.192 0.000 1.081 425 H CA 1.754 57.732 56.048 -0.116 0.000 1.334 425 H CB 0.029 29.745 29.762 -0.076 0.000 1.385 425 H HN 0.193 nan 8.280 nan 0.000 0.504 426 R N 0.442 120.811 120.500 -0.217 0.000 2.094 426 R HA -0.145 4.176 4.340 -0.031 0.000 0.239 426 R C 2.409 178.583 176.300 -0.209 0.000 1.137 426 R CA 1.961 57.787 56.100 -0.456 0.000 0.943 426 R CB -0.509 29.338 30.300 -0.755 0.000 0.850 426 R HN 0.491 nan 8.270 nan 0.000 0.433 427 I N -2.372 118.008 120.570 -0.317 0.000 2.614 427 I HA 0.032 4.183 4.170 -0.031 0.000 0.258 427 I C 1.894 177.939 176.117 -0.120 0.000 1.189 427 I CA 1.593 62.755 61.300 -0.231 0.000 1.462 427 I CB -0.528 37.231 38.000 -0.402 0.000 1.092 427 I HN 0.039 nan 8.210 nan 0.000 0.442 428 G N 1.129 109.853 108.800 -0.126 0.000 2.625 428 G HA2 -0.134 3.807 3.960 -0.031 0.000 0.214 428 G HA3 -0.134 3.807 3.960 -0.031 0.000 0.214 428 G C 1.463 176.379 174.900 0.027 0.000 1.132 428 G CA 0.000 45.062 45.100 -0.064 0.000 0.782 428 G HN 0.240 nan 8.290 nan 0.000 0.538 429 R N -0.125 120.422 120.500 0.078 0.000 2.152 429 R HA 0.055 4.376 4.340 -0.031 0.000 0.232 429 R C 1.544 177.913 176.300 0.114 0.000 1.117 429 R CA 0.387 56.575 56.100 0.146 0.000 0.981 429 R CB -0.994 29.462 30.300 0.260 0.000 0.870 429 R HN 0.318 nan 8.270 nan 0.000 0.451 430 T N -2.031 112.571 114.554 0.079 0.000 2.923 430 T HA 0.476 4.807 4.350 -0.031 0.000 0.281 430 T C 0.260 174.980 174.700 0.034 0.000 0.995 430 T CA -0.088 62.048 62.100 0.060 0.000 0.985 430 T CB 0.982 69.884 68.868 0.058 0.000 1.114 430 T HN 0.423 nan 8.240 nan 0.000 0.548 431 G N 2.963 111.782 108.800 0.032 0.000 2.393 431 G HA2 -0.196 3.745 3.960 -0.031 0.000 0.299 431 G HA3 -0.196 3.745 3.960 -0.031 0.000 0.299 431 G C -0.010 174.908 174.900 0.031 0.000 0.990 431 G CA 0.004 45.117 45.100 0.022 0.000 1.118 431 G HN 0.658 nan 8.290 nan 0.000 0.513 432 R N -0.423 120.113 120.500 0.060 0.000 2.390 432 R HA 0.370 4.692 4.340 -0.031 0.000 0.291 432 R C 0.758 177.151 176.300 0.154 0.000 1.070 432 R CA -1.170 54.987 56.100 0.095 0.000 1.014 432 R CB 0.197 30.562 30.300 0.107 0.000 1.007 432 R HN 0.626 nan 8.270 nan 0.000 0.466 433 F N 1.595 121.541 119.950 -0.007 0.000 2.829 433 F HA -0.313 4.203 4.527 -0.019 0.000 0.237 433 F C 1.122 176.918 175.800 -0.007 0.000 1.017 433 F CA 1.766 59.756 58.000 -0.016 0.000 0.882 433 F CB -0.894 38.086 39.000 -0.033 0.000 0.795 433 F HN 1.005 nan 8.300 nan 0.000 0.848 434 G N 0.394 109.185 108.800 -0.015 0.000 2.195 434 G HA2 -0.315 3.626 3.960 -0.031 0.000 0.246 434 G HA3 -0.315 3.626 3.960 -0.031 0.000 0.246 434 G C 0.606 175.527 174.900 0.035 0.000 0.984 434 G CA 0.121 45.222 45.100 0.001 0.000 0.633 434 G HN 0.597 nan 8.290 nan 0.000 0.525 435 K N 0.586 121.018 120.400 0.053 0.000 2.138 435 K HA 0.516 4.817 4.320 -0.031 0.000 0.251 435 K C 0.971 177.584 176.600 0.021 0.000 1.015 435 K CA -0.238 56.072 56.287 0.040 0.000 0.917 435 K CB 0.496 33.024 32.500 0.047 0.000 1.021 435 K HN 0.587 nan 8.250 nan 0.000 0.485 436 R N -0.732 119.779 120.500 0.019 0.000 2.573 436 R HA 0.675 4.996 4.340 -0.031 0.000 0.272 436 R C -0.079 176.233 176.300 0.021 0.000 1.009 436 R CA -0.939 55.170 56.100 0.015 0.000 1.059 436 R CB 1.193 31.502 30.300 0.015 0.000 1.112 436 R HN 0.645 nan 8.270 nan 0.000 0.517 437 G N 0.405 109.217 108.800 0.021 0.000 2.708 437 G HA2 0.537 4.478 3.960 -0.031 0.000 0.289 437 G HA3 0.537 4.478 3.960 -0.031 0.000 0.289 437 G C -2.117 172.810 174.900 0.046 0.000 1.416 437 G CA -0.904 44.214 45.100 0.031 0.000 0.829 437 G HN 0.516 nan 8.290 nan 0.000 0.480 438 L N 0.039 121.301 121.223 0.065 0.000 2.401 438 L HA 0.931 5.252 4.340 -0.031 0.000 0.266 438 L C -0.353 176.580 176.870 0.105 0.000 0.991 438 L CA -0.706 54.201 54.840 0.111 0.000 0.818 438 L CB 2.024 44.166 42.059 0.138 0.000 1.321 438 L HN 1.112 nan 8.230 nan 0.000 0.413 439 A N 4.210 127.107 122.820 0.127 0.000 2.356 439 A HA 0.820 5.121 4.320 -0.031 0.000 0.310 439 A C -1.544 176.166 177.584 0.211 0.000 1.075 439 A CA -0.545 51.564 52.037 0.121 0.000 0.746 439 A CB 1.699 20.717 19.000 0.031 0.000 1.221 439 A HN 0.564 nan 8.150 nan 0.000 0.443 440 V N 3.878 123.913 119.914 0.201 0.000 2.407 440 V HA 0.310 4.411 4.120 -0.031 0.000 0.291 440 V C -0.566 175.665 176.094 0.227 0.000 1.018 440 V CA -1.009 61.426 62.300 0.224 0.000 0.842 440 V CB 1.513 33.427 31.823 0.151 0.000 0.996 440 V HN 0.873 nan 8.190 nan 0.000 0.426 441 N N 5.285 124.143 118.700 0.264 0.000 2.455 441 N HA 0.426 5.147 4.740 -0.031 0.000 0.280 441 N C -0.611 175.023 175.510 0.206 0.000 1.055 441 N CA -0.529 52.672 53.050 0.251 0.000 0.961 441 N CB 1.675 40.331 38.487 0.282 0.000 1.121 441 N HN 0.438 nan 8.380 nan 0.000 0.476 442 M N 2.432 122.113 119.600 0.135 0.000 2.094 442 M HA 0.250 4.711 4.480 -0.031 0.000 0.348 442 M C -0.385 175.923 176.300 0.013 0.000 1.267 442 M CA -0.712 54.619 55.300 0.050 0.000 1.125 442 M CB 0.220 32.772 32.600 -0.080 0.000 1.527 442 M HN 0.035 nan 8.290 nan 0.000 0.447 443 V N 4.880 124.827 119.914 0.056 0.000 2.370 443 V HA 0.243 4.344 4.120 -0.031 0.000 0.279 443 V C 0.638 176.734 176.094 0.003 0.000 1.029 443 V CA -0.422 61.891 62.300 0.020 0.000 0.870 443 V CB 1.362 33.205 31.823 0.032 0.000 0.984 443 V HN 0.796 nan 8.190 nan 0.000 0.451 444 D N 1.612 121.996 120.400 -0.027 0.000 2.469 444 D HA 0.206 4.827 4.640 -0.031 0.000 0.213 444 D C 0.275 176.570 176.300 -0.008 0.000 1.135 444 D CA -0.064 53.920 54.000 -0.028 0.000 0.834 444 D CB 0.947 41.705 40.800 -0.070 0.000 1.009 444 D HN 0.406 nan 8.370 nan 0.000 0.507 445 S N -1.082 114.618 115.700 -0.000 0.000 2.636 445 S HA 0.249 4.700 4.470 -0.031 0.000 0.268 445 S C 0.357 174.962 174.600 0.007 0.000 1.159 445 S CA -0.836 57.372 58.200 0.013 0.000 0.815 445 S CB 2.146 65.367 63.200 0.034 0.000 1.130 445 S HN -0.113 nan 8.310 nan 0.000 0.471 446 K N 0.403 120.813 120.400 0.017 0.000 2.057 446 K HA -0.146 4.155 4.320 -0.031 0.000 0.206 446 K C 1.861 178.466 176.600 0.008 0.000 1.050 446 K CA 1.612 57.902 56.287 0.005 0.000 0.935 446 K CB -0.346 32.163 32.500 0.015 0.000 0.715 446 K HN 0.645 nan 8.250 nan 0.000 0.439 447 H N 0.836 119.878 119.070 -0.047 0.000 2.319 447 H HA -0.071 4.467 4.556 -0.030 0.000 0.299 447 H C 1.989 177.278 175.328 -0.065 0.000 1.092 447 H CA 2.161 58.177 56.048 -0.053 0.000 1.302 447 H CB -0.024 29.707 29.762 -0.050 0.000 1.373 447 H HN 0.000 nan 8.280 nan 0.000 0.497 448 S N -0.164 115.515 115.700 -0.035 0.000 2.359 448 S HA -0.212 4.239 4.470 -0.031 0.000 0.224 448 S C 2.157 176.667 174.600 -0.150 0.000 1.035 448 S CA 1.443 59.585 58.200 -0.097 0.000 1.018 448 S CB -0.392 62.787 63.200 -0.034 0.000 0.876 448 S HN 0.422 nan 8.310 nan 0.000 0.448 449 M N 2.612 122.137 119.600 -0.125 0.000 2.106 449 M HA -0.162 4.299 4.480 -0.031 0.000 0.259 449 M C 1.618 177.807 176.300 -0.185 0.000 1.068 449 M CA 1.627 56.829 55.300 -0.164 0.000 1.100 449 M CB -0.786 31.741 32.600 -0.122 0.000 1.351 449 M HN 0.303 nan 8.290 nan 0.000 0.404 450 N N -0.117 118.471 118.700 -0.186 0.000 2.120 450 N HA -0.129 4.592 4.740 -0.031 0.000 0.188 450 N C 1.487 176.863 175.510 -0.223 0.000 1.024 450 N CA 1.940 54.873 53.050 -0.195 0.000 0.852 450 N CB -0.300 38.060 38.487 -0.211 0.000 1.003 450 N HN 0.556 nan 8.380 nan 0.000 0.424 451 I N -0.260 120.142 120.570 -0.280 0.000 2.202 451 I HA -0.214 3.937 4.170 -0.031 0.000 0.242 451 I C 2.171 178.164 176.117 -0.207 0.000 1.091 451 I CA 0.641 61.792 61.300 -0.248 0.000 1.368 451 I CB -0.249 37.597 38.000 -0.256 0.000 1.058 451 I HN 0.233 nan 8.210 nan 0.000 0.410 452 L N 0.964 122.062 121.223 -0.207 0.000 2.046 452 L HA -0.221 4.100 4.340 -0.031 0.000 0.208 452 L C 2.225 178.970 176.870 -0.209 0.000 1.077 452 L CA 1.875 56.583 54.840 -0.221 0.000 0.747 452 L CB -0.651 41.261 42.059 -0.245 0.000 0.896 452 L HN 0.239 nan 8.230 nan 0.000 0.432 453 N N -0.249 118.335 118.700 -0.192 0.000 2.188 453 N HA -0.150 4.572 4.740 -0.031 0.000 0.184 453 N C 1.863 177.301 175.510 -0.119 0.000 1.018 453 N CA 1.149 54.111 53.050 -0.147 0.000 0.858 453 N CB -0.271 38.138 38.487 -0.130 0.000 0.989 453 N HN 0.435 nan 8.380 nan 0.000 0.426 454 R N 0.879 121.299 120.500 -0.133 0.000 2.073 454 R HA -0.004 4.317 4.340 -0.031 0.000 0.234 454 R C 2.323 178.559 176.300 -0.105 0.000 1.134 454 R CA 0.799 56.831 56.100 -0.113 0.000 0.952 454 R CB -0.533 29.693 30.300 -0.124 0.000 0.850 454 R HN 0.274 nan 8.270 nan 0.000 0.433 455 I N 1.214 121.695 120.570 -0.149 0.000 2.179 455 I HA -0.309 3.842 4.170 -0.031 0.000 0.242 455 I C 2.529 178.651 176.117 0.008 0.000 1.088 455 I CA 1.471 62.688 61.300 -0.138 0.000 1.357 455 I CB -0.350 37.423 38.000 -0.378 0.000 1.051 455 I HN 0.234 nan 8.210 nan 0.000 0.409 456 Q N 0.424 120.197 119.800 -0.045 0.000 2.135 456 Q HA -0.246 4.076 4.340 -0.031 0.000 0.204 456 Q C 2.082 178.105 176.000 0.038 0.000 0.981 456 Q CA 1.608 57.425 55.803 0.024 0.000 0.856 456 Q CB -0.099 28.625 28.738 -0.024 0.000 0.902 456 Q HN 0.586 nan 8.270 nan 0.000 0.425 457 E N -0.434 119.760 120.200 -0.009 0.000 2.046 457 E HA -0.199 4.132 4.350 -0.031 0.000 0.190 457 E C 1.811 178.383 176.600 -0.047 0.000 0.982 457 E CA 0.857 57.241 56.400 -0.026 0.000 0.800 457 E CB -0.168 29.507 29.700 -0.041 0.000 0.756 457 E HN 0.384 nan 8.360 nan 0.000 0.449 458 H N -0.118 118.839 119.070 -0.189 0.000 2.292 458 H HA -0.206 4.329 4.556 -0.035 0.000 0.292 458 H C 1.420 176.505 175.328 -0.405 0.000 1.100 458 H CA 2.152 57.985 56.048 -0.358 0.000 1.238 458 H CB -0.115 29.320 29.762 -0.545 0.000 1.355 458 H HN 0.099 nan 8.280 nan 0.000 0.484 459 F N -0.675 119.313 119.950 0.064 0.000 2.743 459 F HA 0.093 4.616 4.527 -0.007 0.000 0.297 459 F C 1.241 177.027 175.800 -0.024 0.000 1.131 459 F CA 0.726 58.737 58.000 0.018 0.000 1.426 459 F CB -0.304 38.744 39.000 0.080 0.000 1.116 459 F HN 0.193 nan 8.300 nan 0.000 0.583 460 N N 0.956 119.714 118.700 0.096 0.000 2.727 460 N HA -0.283 4.438 4.740 -0.031 0.000 0.249 460 N C -0.432 175.121 175.510 0.071 0.000 1.048 460 N CA 0.520 53.600 53.050 0.050 0.000 0.714 460 N CB -0.863 37.629 38.487 0.007 0.000 0.959 460 N HN 0.325 nan 8.380 nan 0.000 0.544 461 K N 0.790 121.253 120.400 0.106 0.000 2.463 461 K HA 0.362 4.663 4.320 -0.031 0.000 0.255 461 K C -0.789 175.843 176.600 0.053 0.000 0.942 461 K CA -0.727 55.603 56.287 0.071 0.000 0.814 461 K CB 0.827 33.373 32.500 0.078 0.000 1.122 461 K HN 0.096 nan 8.250 nan 0.000 0.425 462 K N 4.257 124.673 120.400 0.027 0.000 2.298 462 K HA 0.272 4.573 4.320 -0.031 0.000 0.280 462 K C -0.291 176.323 176.600 0.023 0.000 1.032 462 K CA -0.163 56.140 56.287 0.026 0.000 0.958 462 K CB 0.724 33.236 32.500 0.020 0.000 0.978 462 K HN 0.515 nan 8.250 nan 0.000 0.472 463 I N 3.305 123.913 120.570 0.063 0.000 2.312 463 I HA 0.086 4.237 4.170 -0.031 0.000 0.290 463 I C 0.384 176.602 176.117 0.167 0.000 1.008 463 I CA -0.474 60.886 61.300 0.100 0.000 1.226 463 I CB 0.971 39.078 38.000 0.179 0.000 1.371 463 I HN 0.469 nan 8.210 nan 0.000 0.468 464 E N 5.731 125.925 120.200 -0.010 0.000 2.373 464 E HA 0.135 4.467 4.350 -0.031 0.000 0.267 464 E C -0.010 176.581 176.600 -0.016 0.000 1.032 464 E CA -0.492 55.919 56.400 0.017 0.000 0.889 464 E CB 1.062 30.724 29.700 -0.063 0.000 0.984 464 E HN 0.400 nan 8.360 nan 0.000 0.425 465 R N 2.566 122.953 120.500 -0.188 0.000 2.442 465 R HA 0.180 4.501 4.340 -0.031 0.000 0.291 465 R C -0.678 175.486 176.300 -0.228 0.000 1.069 465 R CA -0.058 55.669 56.100 -0.622 0.000 1.022 465 R CB 0.231 30.300 30.300 -0.383 0.000 0.976 465 R HN 0.408 nan 8.270 nan 0.000 0.443 466 L N 0.000 121.054 121.223 -0.282 0.000 2.949 466 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 466 L CA 0.000 54.726 54.840 -0.191 0.000 0.813 466 L CB 0.000 41.886 42.059 -0.289 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502