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 2odt_1_X DATA FIRST_RESID 6 DATA SEQUENCE KGKRVGYWLS EKKIKKLNFQ AFAELCRKRG XEVVQLNLSR PIEEQGPLDV DATA SEQUENCE IIHKLTDVIL EADQNDSQSL ELVHRFQEYI DAHPETIVLD PLPAIRTLLD DATA SEQUENCE RSKSYELIRK IEAYXEDDRI CSPPFXELTS LCGDDTXRLL EKNGLTFPFI DATA SEQUENCE cKTRVAHGTN SHEXAIVFNQ EGLNAIQPPc VVQNFINHNA VLYKVFVVGE DATA SEQUENCE SYTVVQRPSL KNFSAGTSDR ESIFFNSHNV SKPEXXSVLT ELDKIEGVFE DATA SEQUENCE RPSDEVIREL SRALRQALGV SLFGIDIIIN NQTGQHAVID INAFPGYEGV DATA SEQUENCE SEFFTDLLNH IATVLQG 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.593 176.600 -0.012 0.000 0.988 6 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 6 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 7 G N 1.891 110.685 108.800 -0.010 0.000 2.184 7 G HA2 -0.227 3.770 3.960 0.061 0.000 0.264 7 G HA3 -0.227 3.770 3.960 0.061 0.000 0.264 7 G C -0.349 174.553 174.900 0.004 0.000 0.975 7 G CA 0.467 45.566 45.100 -0.002 0.000 0.642 7 G HN 0.328 nan 8.290 nan 0.000 0.536 8 K N 0.846 121.247 120.400 0.001 0.000 2.249 8 K HA 0.451 4.808 4.320 0.061 0.000 0.280 8 K C 0.599 177.210 176.600 0.018 0.000 1.033 8 K CA -0.267 56.026 56.287 0.010 0.000 0.946 8 K CB 0.762 33.264 32.500 0.004 0.000 1.005 8 K HN 0.319 nan 8.250 nan 0.000 0.469 9 R N 1.703 122.224 120.500 0.034 0.000 2.295 9 R HA 0.401 4.778 4.340 0.061 0.000 0.324 9 R C -0.573 175.772 176.300 0.075 0.000 0.968 9 R CA -0.863 55.266 56.100 0.049 0.000 0.837 9 R CB 1.249 31.578 30.300 0.047 0.000 1.133 9 R HN 0.208 nan 8.270 nan 0.000 0.450 10 V N 1.996 121.971 119.914 0.101 0.000 2.448 10 V HA 0.523 4.679 4.120 0.061 0.000 0.295 10 V C 0.476 176.700 176.094 0.217 0.000 1.025 10 V CA -0.751 61.645 62.300 0.160 0.000 0.859 10 V CB 1.940 33.868 31.823 0.176 0.000 0.988 10 V HN 0.916 nan 8.190 nan 0.000 0.431 11 G N 3.824 112.757 108.800 0.222 0.000 2.388 11 G HA2 0.706 4.702 3.960 0.061 0.000 0.330 11 G HA3 0.706 4.702 3.960 0.061 0.000 0.330 11 G C -1.360 173.740 174.900 0.333 0.000 1.142 11 G CA -0.429 44.792 45.100 0.202 0.000 0.908 11 G HN 0.811 nan 8.290 nan 0.000 0.473 12 Y N -0.929 119.503 120.300 0.220 0.000 2.581 12 Y HA 0.792 5.378 4.550 0.060 0.000 0.345 12 Y C -1.657 174.390 175.900 0.245 0.000 1.036 12 Y CA -2.906 55.338 58.100 0.240 0.000 1.042 12 Y CB 1.854 40.435 38.460 0.203 0.000 1.289 12 Y HN 0.575 nan 8.280 nan 0.000 0.471 13 W N 4.928 126.317 121.300 0.148 0.000 2.884 13 W HA 0.787 5.482 4.660 0.058 0.000 0.336 13 W C -2.659 173.908 176.519 0.080 0.000 1.038 13 W CA -0.723 56.624 57.345 0.002 0.000 1.247 13 W CB 1.463 30.872 29.460 -0.086 0.000 1.351 13 W HN 0.681 nan 8.180 nan 0.000 0.446 14 L N 5.214 126.072 121.223 -0.608 0.000 2.434 14 L HA 0.481 4.858 4.340 0.061 0.000 0.260 14 L C 0.504 176.816 176.870 -0.929 0.000 0.983 14 L CA -1.097 53.414 54.840 -0.548 0.000 0.820 14 L CB 2.317 44.171 42.059 -0.342 0.000 1.361 14 L HN 0.461 nan 8.230 nan 0.000 0.410 15 S N -0.259 115.050 115.700 -0.653 0.000 2.584 15 S HA 0.109 4.616 4.470 0.061 0.000 0.270 15 S C 0.834 175.267 174.600 -0.277 0.000 1.346 15 S CA -0.288 57.640 58.200 -0.454 0.000 1.018 15 S CB 1.007 64.128 63.200 -0.131 0.000 0.899 15 S HN 0.771 nan 8.310 nan 0.000 0.542 16 E N 0.996 121.084 120.200 -0.187 0.000 2.114 16 E HA -0.246 4.141 4.350 0.061 0.000 0.199 16 E C 1.960 178.519 176.600 -0.068 0.000 1.008 16 E CA 1.731 58.072 56.400 -0.098 0.000 0.810 16 E CB -0.126 29.540 29.700 -0.057 0.000 0.739 16 E HN 0.761 nan 8.360 nan 0.000 0.456 17 K N 0.737 121.095 120.400 -0.070 0.000 2.025 17 K HA -0.198 4.159 4.320 0.061 0.000 0.207 17 K C 2.132 178.693 176.600 -0.065 0.000 1.049 17 K CA 1.285 57.540 56.287 -0.053 0.000 0.933 17 K CB 0.051 32.521 32.500 -0.050 0.000 0.714 17 K HN -0.179 nan 8.250 nan 0.000 0.438 18 K N 1.463 121.801 120.400 -0.103 0.000 2.026 18 K HA -0.081 4.276 4.320 0.061 0.000 0.208 18 K C 1.782 178.322 176.600 -0.100 0.000 1.048 18 K CA 1.472 57.673 56.287 -0.142 0.000 0.929 18 K CB -0.420 31.941 32.500 -0.232 0.000 0.713 18 K HN 0.219 nan 8.250 nan 0.000 0.439 19 I N 0.544 121.062 120.570 -0.086 0.000 2.151 19 I HA -0.371 3.836 4.170 0.061 0.000 0.243 19 I C 2.487 178.662 176.117 0.097 0.000 1.080 19 I CA 1.614 62.936 61.300 0.038 0.000 1.339 19 I CB -0.287 37.746 38.000 0.055 0.000 1.039 19 I HN 0.253 nan 8.210 nan 0.000 0.409 20 K N 0.780 121.207 120.400 0.044 0.000 2.025 20 K HA -0.174 4.183 4.320 0.061 0.000 0.207 20 K C 2.271 178.906 176.600 0.058 0.000 1.049 20 K CA 1.173 57.490 56.287 0.050 0.000 0.933 20 K CB 0.079 32.590 32.500 0.019 0.000 0.714 20 K HN 0.055 nan 8.250 nan 0.000 0.438 21 K N 0.722 121.139 120.400 0.028 0.000 2.032 21 K HA -0.131 4.226 4.320 0.061 0.000 0.209 21 K C 2.026 178.673 176.600 0.078 0.000 1.048 21 K CA 1.279 57.581 56.287 0.026 0.000 0.927 21 K CB -0.241 32.247 32.500 -0.019 0.000 0.712 21 K HN 0.246 nan 8.250 nan 0.000 0.441 22 L N 0.425 121.725 121.223 0.128 0.000 2.478 22 L HA 0.003 4.380 4.340 0.061 0.000 0.223 22 L C 0.710 177.812 176.870 0.387 0.000 1.140 22 L CA 0.116 55.119 54.840 0.271 0.000 0.842 22 L CB -0.574 41.690 42.059 0.341 0.000 0.953 22 L HN 0.425 nan 8.230 nan 0.000 0.452 23 N N -0.599 118.269 118.700 0.280 0.000 2.740 23 N HA -0.294 4.483 4.740 0.061 0.000 0.248 23 N C 0.882 176.595 175.510 0.338 0.000 1.062 23 N CA -0.025 53.203 53.050 0.296 0.000 0.704 23 N CB -0.669 38.008 38.487 0.317 0.000 0.968 23 N HN 0.270 nan 8.380 nan 0.000 0.547 24 F N 0.912 120.938 119.950 0.128 0.000 2.216 24 F HA -0.120 4.441 4.527 0.057 0.000 0.300 24 F C 2.414 178.195 175.800 -0.032 0.000 1.085 24 F CA 1.370 59.386 58.000 0.027 0.000 1.326 24 F CB 0.109 39.074 39.000 -0.058 0.000 1.027 24 F HN 0.292 nan 8.300 nan 0.000 0.497 25 Q N 0.140 119.921 119.800 -0.032 0.000 2.167 25 Q HA -0.102 4.274 4.340 0.061 0.000 0.202 25 Q C 2.513 178.405 176.000 -0.179 0.000 0.970 25 Q CA 1.274 57.000 55.803 -0.129 0.000 0.855 25 Q CB -0.924 27.819 28.738 0.007 0.000 0.911 25 Q HN 0.518 nan 8.270 nan 0.000 0.438 26 A N 0.175 122.959 122.820 -0.060 0.000 1.969 26 A HA -0.152 4.204 4.320 0.061 0.000 0.218 26 A C 1.898 179.362 177.584 -0.200 0.000 1.169 26 A CA 0.956 52.991 52.037 -0.004 0.000 0.635 26 A CB -0.702 18.432 19.000 0.225 0.000 0.810 26 A HN 0.340 nan 8.150 nan 0.000 0.445 27 F N 0.974 120.520 119.950 -0.672 0.000 2.146 27 F HA -0.012 4.548 4.527 0.055 0.000 0.298 27 F C 2.490 177.789 175.800 -0.834 0.000 1.096 27 F CA 1.023 58.346 58.000 -1.127 0.000 1.275 27 F CB -0.404 37.702 39.000 -1.490 0.000 1.008 27 F HN 0.245 nan 8.300 nan 0.000 0.480 28 A N -0.159 122.112 122.820 -0.916 0.000 1.908 28 A HA -0.252 4.105 4.320 0.061 0.000 0.218 28 A C 2.072 179.369 177.584 -0.478 0.000 1.181 28 A CA 1.982 53.599 52.037 -0.701 0.000 0.627 28 A CB -0.940 17.738 19.000 -0.537 0.000 0.818 28 A HN 0.459 nan 8.150 nan 0.000 0.445 29 E N -0.558 119.421 120.200 -0.368 0.000 2.106 29 E HA -0.116 4.270 4.350 0.061 0.000 0.192 29 E C 1.740 178.180 176.600 -0.267 0.000 0.984 29 E CA 0.829 57.087 56.400 -0.236 0.000 0.806 29 E CB -0.352 29.262 29.700 -0.144 0.000 0.750 29 E HN 0.380 nan 8.360 nan 0.000 0.458 30 L N 0.292 121.298 121.223 -0.362 0.000 1.971 30 L HA -0.267 4.110 4.340 0.061 0.000 0.215 30 L C 2.278 178.910 176.870 -0.397 0.000 1.072 30 L CA 2.016 56.638 54.840 -0.362 0.000 0.758 30 L CB -1.040 40.740 42.059 -0.465 0.000 0.889 30 L HN 0.326 nan 8.230 nan 0.000 0.433 31 C N -0.535 118.410 119.300 -0.592 0.000 2.391 31 C HA -0.227 4.270 4.460 0.061 0.000 0.276 31 C C 2.761 177.602 174.990 -0.249 0.000 1.217 31 C CA 1.188 59.945 59.018 -0.435 0.000 1.766 31 C CB -1.332 26.120 27.740 -0.481 0.000 2.046 31 C HN 0.496 nan 8.230 nan 0.000 0.475 32 R N 0.694 121.062 120.500 -0.220 0.000 2.120 32 R HA -0.084 4.293 4.340 0.061 0.000 0.234 32 R C 2.125 178.359 176.300 -0.109 0.000 1.123 32 R CA 0.877 56.897 56.100 -0.134 0.000 0.975 32 R CB -0.195 30.039 30.300 -0.111 0.000 0.866 32 R HN 0.572 nan 8.270 nan 0.000 0.446 33 K N 0.266 120.591 120.400 -0.124 0.000 2.365 33 K HA -0.012 4.345 4.320 0.061 0.000 0.199 33 K C 1.485 178.034 176.600 -0.086 0.000 1.045 33 K CA 0.580 56.811 56.287 -0.093 0.000 0.962 33 K CB 0.186 32.632 32.500 -0.091 0.000 0.759 33 K HN 0.041 nan 8.250 nan 0.000 0.469 34 R N 0.446 120.882 120.500 -0.106 0.000 2.317 34 R HA 0.129 4.506 4.340 0.061 0.000 0.208 34 R C 0.840 177.098 176.300 -0.069 0.000 0.914 34 R CA 0.364 56.411 56.100 -0.088 0.000 1.060 34 R CB -0.161 30.074 30.300 -0.109 0.000 1.015 34 R HN 0.313 nan 8.270 nan 0.000 0.498 38 V N 1.805 121.749 119.914 0.051 0.000 2.525 38 V HA 0.492 4.649 4.120 0.061 0.000 0.299 38 V C -0.456 175.741 176.094 0.171 0.000 1.034 38 V CA -0.832 61.543 62.300 0.124 0.000 0.863 38 V CB 1.701 33.571 31.823 0.078 0.000 0.999 38 V HN 0.515 nan 8.190 nan 0.000 0.423 39 V N 2.101 122.134 119.914 0.198 0.000 2.656 39 V HA 0.648 4.805 4.120 0.061 0.000 0.307 39 V C -0.498 175.586 176.094 -0.016 0.000 1.051 39 V CA -0.891 61.474 62.300 0.108 0.000 0.893 39 V CB 1.730 33.576 31.823 0.038 0.000 0.999 39 V HN 0.865 nan 8.190 nan 0.000 0.426 40 Q N 3.013 122.712 119.800 -0.169 0.000 2.307 40 Q HA 0.525 4.901 4.340 0.061 0.000 0.259 40 Q C -0.756 175.065 176.000 -0.298 0.000 0.998 40 Q CA -0.344 55.092 55.803 -0.612 0.000 0.923 40 Q CB 0.954 29.461 28.738 -0.385 0.000 1.196 40 Q HN 0.816 nan 8.270 nan 0.000 0.416 41 L N 3.840 124.915 121.223 -0.248 0.000 2.410 41 L HA 0.147 4.523 4.340 0.061 0.000 0.273 41 L C 0.389 177.292 176.870 0.054 0.000 1.144 41 L CA -0.336 54.478 54.840 -0.044 0.000 0.863 41 L CB 0.170 42.253 42.059 0.040 0.000 1.140 41 L HN 0.563 nan 8.230 nan 0.000 0.463 42 N N 3.790 122.504 118.700 0.024 0.000 2.439 42 N HA 0.090 4.867 4.740 0.061 0.000 0.243 42 N C 0.517 176.047 175.510 0.034 0.000 1.088 42 N CA -0.326 52.759 53.050 0.057 0.000 0.940 42 N CB 0.951 39.453 38.487 0.024 0.000 1.180 42 N HN 0.511 nan 8.380 nan 0.000 0.505 43 L N 2.069 123.316 121.223 0.041 0.000 2.551 43 L HA -0.017 4.360 4.340 0.061 0.000 0.228 43 L C 1.661 178.508 176.870 -0.038 0.000 1.153 43 L CA 0.811 55.621 54.840 -0.050 0.000 0.851 43 L CB -1.236 40.689 42.059 -0.222 0.000 0.959 43 L HN 0.529 nan 8.230 nan 0.000 0.451 44 S N -1.144 114.553 115.700 -0.006 0.000 2.496 44 S HA 0.089 4.596 4.470 0.061 0.000 0.224 44 S C 1.024 175.625 174.600 0.001 0.000 0.996 44 S CA -0.103 58.097 58.200 -0.001 0.000 0.927 44 S CB 0.142 63.350 63.200 0.014 0.000 0.774 44 S HN 0.384 nan 8.310 nan 0.000 0.524 45 R N 1.839 122.338 120.500 -0.002 0.000 2.607 45 R HA 0.475 4.852 4.340 0.061 0.000 0.261 45 R C -2.882 173.407 176.300 -0.018 0.000 1.051 45 R CA -2.419 53.678 56.100 -0.006 0.000 1.110 45 R CB -0.248 30.048 30.300 -0.006 0.000 1.158 45 R HN 0.111 nan 8.270 nan 0.000 0.543 46 P HA 0.059 nan 4.420 nan 0.000 0.271 46 P C 0.180 177.443 177.300 -0.062 0.000 1.216 46 P CA 0.198 63.288 63.100 -0.018 0.000 0.776 46 P CB 0.683 32.389 31.700 0.009 0.000 0.881 47 I N 0.938 121.435 120.570 -0.122 0.000 2.852 47 I HA -0.116 4.091 4.170 0.061 0.000 0.264 47 I C 2.038 177.966 176.117 -0.315 0.000 1.179 47 I CA 0.728 61.826 61.300 -0.337 0.000 1.480 47 I CB -0.360 37.227 38.000 -0.688 0.000 1.111 47 I HN 0.263 nan 8.210 nan 0.000 0.441 48 E N 1.376 121.559 120.200 -0.029 0.000 2.049 48 E HA -0.313 4.074 4.350 0.061 0.000 0.198 48 E C 1.963 178.583 176.600 0.033 0.000 1.007 48 E CA 1.692 58.163 56.400 0.120 0.000 0.809 48 E CB -0.272 29.528 29.700 0.166 0.000 0.749 48 E HN 0.447 nan 8.360 nan 0.000 0.450 49 E N 0.342 120.546 120.200 0.007 0.000 2.273 49 E HA -0.287 4.100 4.350 0.061 0.000 0.198 49 E C 1.213 177.805 176.600 -0.013 0.000 1.002 49 E CA 1.265 57.666 56.400 0.002 0.000 0.828 49 E CB 0.021 29.720 29.700 -0.003 0.000 0.747 49 E HN 0.419 nan 8.360 nan 0.000 0.491 50 Q N -0.293 119.479 119.800 -0.047 0.000 2.247 50 Q HA 0.223 4.599 4.340 0.061 0.000 0.211 50 Q C 0.821 176.792 176.000 -0.048 0.000 0.861 50 Q CA 0.088 55.859 55.803 -0.054 0.000 0.949 50 Q CB 1.277 29.963 28.738 -0.085 0.000 1.115 50 Q HN 0.160 nan 8.270 nan 0.000 0.507 51 G N 2.109 110.888 108.800 -0.034 0.000 2.535 51 G HA2 0.366 4.363 3.960 0.061 0.000 0.282 51 G HA3 0.366 4.363 3.960 0.061 0.000 0.282 51 G C -2.355 172.567 174.900 0.038 0.000 1.350 51 G CA -0.848 44.261 45.100 0.015 0.000 1.039 51 G HN -0.046 nan 8.290 nan 0.000 0.509 52 P HA 0.439 nan 4.420 nan 0.000 0.274 52 P C -0.819 176.526 177.300 0.074 0.000 1.246 52 P CA -0.330 62.820 63.100 0.083 0.000 0.795 52 P CB 0.747 32.493 31.700 0.076 0.000 1.006 53 L N 1.024 122.309 121.223 0.104 0.000 2.409 53 L HA 0.347 4.724 4.340 0.061 0.000 0.272 53 L C 0.720 177.648 176.870 0.096 0.000 0.980 53 L CA -0.350 54.547 54.840 0.094 0.000 0.826 53 L CB 2.136 44.249 42.059 0.091 0.000 1.268 53 L HN 0.315 nan 8.230 nan 0.000 0.407 54 D N 1.224 121.671 120.400 0.078 0.000 2.216 54 D HA 0.072 4.749 4.640 0.061 0.000 0.208 54 D C 0.138 176.482 176.300 0.073 0.000 0.960 54 D CA 1.265 55.304 54.000 0.065 0.000 0.861 54 D CB 1.141 41.969 40.800 0.047 0.000 0.985 54 D HN 0.142 nan 8.370 nan 0.000 0.493 55 V N 1.407 121.378 119.914 0.094 0.000 2.760 55 V HA 0.367 4.523 4.120 0.061 0.000 0.309 55 V C -0.564 175.630 176.094 0.167 0.000 1.077 55 V CA -0.689 61.681 62.300 0.116 0.000 0.910 55 V CB 2.888 34.774 31.823 0.105 0.000 1.008 55 V HN -0.074 nan 8.190 nan 0.000 0.424 56 I N 4.960 125.654 120.570 0.206 0.000 2.389 56 I HA 0.516 4.722 4.170 0.061 0.000 0.288 56 I C -0.540 175.796 176.117 0.366 0.000 0.999 56 I CA -0.374 61.102 61.300 0.294 0.000 1.129 56 I CB 1.795 39.987 38.000 0.320 0.000 1.288 56 I HN 0.509 nan 8.210 nan 0.000 0.444 57 I N 7.608 128.413 120.570 0.391 0.000 2.377 57 I HA 0.454 4.660 4.170 0.061 0.000 0.293 57 I C -0.851 175.551 176.117 0.474 0.000 0.987 57 I CA -0.103 61.418 61.300 0.368 0.000 1.185 57 I CB 0.529 38.707 38.000 0.297 0.000 1.341 57 I HN 0.682 nan 8.210 nan 0.000 0.455 58 H N 5.967 125.269 119.070 0.387 0.000 3.017 58 H HA 0.450 5.042 4.556 0.060 0.000 0.346 58 H C -2.018 173.575 175.328 0.442 0.000 1.286 58 H CA -1.221 55.059 56.048 0.388 0.000 1.120 58 H CB 1.850 31.766 29.762 0.257 0.000 1.860 58 H HN 0.511 nan 8.280 nan 0.000 0.542 59 K N 2.642 123.263 120.400 0.369 0.000 2.701 59 K HA 0.292 4.649 4.320 0.061 0.000 0.212 59 K C -0.480 176.350 176.600 0.383 0.000 1.035 59 K CA -0.372 56.057 56.287 0.237 0.000 1.048 59 K CB 0.608 33.105 32.500 -0.005 0.000 1.234 59 K HN 0.529 nan 8.250 nan 0.000 0.540 60 L N 2.564 124.019 121.223 0.388 0.000 2.653 60 L HA 0.049 4.426 4.340 0.061 0.000 0.232 60 L C 1.382 178.192 176.870 -0.101 0.000 1.169 60 L CA 0.177 54.998 54.840 -0.030 0.000 0.951 60 L CB 0.152 41.982 42.059 -0.382 0.000 1.181 60 L HN 0.587 nan 8.230 nan 0.000 0.460 61 T N -1.213 113.290 114.554 -0.086 0.000 2.685 61 T HA -0.246 4.141 4.350 0.061 0.000 0.268 61 T C 1.421 175.968 174.700 -0.254 0.000 1.034 61 T CA 1.746 63.676 62.100 -0.283 0.000 1.149 61 T CB -0.107 68.353 68.868 -0.680 0.000 0.860 61 T HN 0.405 nan 8.240 nan 0.000 0.449 62 D N 0.551 120.877 120.400 -0.124 0.000 2.117 62 D HA -0.038 4.639 4.640 0.061 0.000 0.198 62 D C 2.343 178.618 176.300 -0.041 0.000 0.982 62 D CA 0.792 54.797 54.000 0.007 0.000 0.828 62 D CB -0.163 40.731 40.800 0.157 0.000 0.967 62 D HN 0.217 nan 8.370 nan 0.000 0.464 63 V N 1.767 121.613 119.914 -0.113 0.000 2.343 63 V HA -0.229 3.928 4.120 0.061 0.000 0.247 63 V C 2.564 178.576 176.094 -0.136 0.000 1.051 63 V CA 1.111 63.309 62.300 -0.169 0.000 1.036 63 V CB -0.349 31.265 31.823 -0.348 0.000 0.654 63 V HN 0.186 nan 8.190 nan 0.000 0.451 64 I N -0.531 119.955 120.570 -0.140 0.000 2.208 64 I HA -0.275 3.932 4.170 0.061 0.000 0.245 64 I C 2.308 178.386 176.117 -0.065 0.000 1.097 64 I CA 1.625 62.868 61.300 -0.095 0.000 1.363 64 I CB -0.280 37.670 38.000 -0.083 0.000 1.051 64 I HN 0.276 nan 8.210 nan 0.000 0.413 65 L N 0.135 121.321 121.223 -0.061 0.000 2.056 65 L HA -0.184 4.192 4.340 0.061 0.000 0.207 65 L C 2.498 179.355 176.870 -0.022 0.000 1.078 65 L CA 1.420 56.241 54.840 -0.031 0.000 0.749 65 L CB -0.574 41.480 42.059 -0.009 0.000 0.901 65 L HN 0.228 nan 8.230 nan 0.000 0.433 66 E N 0.306 120.491 120.200 -0.024 0.000 2.077 66 E HA -0.218 4.169 4.350 0.061 0.000 0.193 66 E C 2.321 178.905 176.600 -0.025 0.000 0.989 66 E CA 1.120 57.509 56.400 -0.019 0.000 0.800 66 E CB -0.224 29.465 29.700 -0.018 0.000 0.746 66 E HN 0.490 nan 8.360 nan 0.000 0.452 67 A N 1.953 124.751 122.820 -0.037 0.000 1.883 67 A HA -0.260 4.097 4.320 0.061 0.000 0.217 67 A C 1.703 179.274 177.584 -0.022 0.000 1.186 67 A CA 2.009 54.027 52.037 -0.031 0.000 0.624 67 A CB -0.547 18.431 19.000 -0.037 0.000 0.822 67 A HN 0.097 nan 8.150 nan 0.000 0.444 68 D N -0.416 119.971 120.400 -0.022 0.000 2.221 68 D HA -0.120 4.556 4.640 0.061 0.000 0.204 68 D C 1.688 177.981 176.300 -0.013 0.000 0.982 68 D CA 1.169 55.160 54.000 -0.016 0.000 0.857 68 D CB -0.315 40.475 40.800 -0.016 0.000 0.934 68 D HN 0.654 nan 8.370 nan 0.000 0.475 69 Q N 0.231 120.024 119.800 -0.012 0.000 2.322 69 Q HA 0.085 4.462 4.340 0.061 0.000 0.203 69 Q C -0.346 175.648 176.000 -0.010 0.000 0.923 69 Q CA -0.165 55.633 55.803 -0.009 0.000 0.949 69 Q CB 0.131 28.866 28.738 -0.006 0.000 1.039 69 Q HN 0.158 nan 8.270 nan 0.000 0.496 70 N N 1.415 120.108 118.700 -0.012 0.000 2.754 70 N HA -0.197 4.579 4.740 0.061 0.000 0.248 70 N C -1.097 174.406 175.510 -0.013 0.000 1.093 70 N CA 1.025 54.067 53.050 -0.013 0.000 0.699 70 N CB -1.374 37.106 38.487 -0.012 0.000 1.016 70 N HN 0.451 nan 8.380 nan 0.000 0.552 71 D N -0.568 119.823 120.400 -0.014 0.000 2.295 71 D HA 0.370 5.047 4.640 0.061 0.000 0.248 71 D C 0.991 177.282 176.300 -0.016 0.000 1.154 71 D CA -0.248 53.744 54.000 -0.013 0.000 0.857 71 D CB 0.798 41.590 40.800 -0.013 0.000 1.117 71 D HN 0.059 nan 8.370 nan 0.000 0.468 72 S N 2.569 118.261 115.700 -0.012 0.000 2.348 72 S HA -0.192 4.314 4.470 0.061 0.000 0.221 72 S C 1.823 176.416 174.600 -0.012 0.000 1.033 72 S CA 0.736 58.929 58.200 -0.012 0.000 1.010 72 S CB -0.149 63.046 63.200 -0.009 0.000 0.891 72 S HN 0.609 nan 8.310 nan 0.000 0.442 73 Q N 1.213 121.006 119.800 -0.011 0.000 2.077 73 Q HA -0.064 4.313 4.340 0.061 0.000 0.206 73 Q C 2.441 178.423 176.000 -0.029 0.000 0.989 73 Q CA 1.462 57.257 55.803 -0.014 0.000 0.853 73 Q CB -0.826 27.905 28.738 -0.010 0.000 0.907 73 Q HN 0.443 nan 8.270 nan 0.000 0.418 74 S N 0.576 116.253 115.700 -0.037 0.000 2.414 74 S HA 0.052 4.558 4.470 0.061 0.000 0.227 74 S C 2.077 176.646 174.600 -0.052 0.000 1.022 74 S CA 0.208 58.370 58.200 -0.064 0.000 0.958 74 S CB -0.027 63.133 63.200 -0.066 0.000 0.797 74 S HN 0.224 nan 8.310 nan 0.000 0.493 75 L N 1.117 122.323 121.223 -0.028 0.000 2.083 75 L HA -0.130 4.246 4.340 0.061 0.000 0.209 75 L C 2.657 179.538 176.870 0.019 0.000 1.083 75 L CA 1.238 56.072 54.840 -0.011 0.000 0.752 75 L CB -0.312 41.737 42.059 -0.016 0.000 0.899 75 L HN 0.229 nan 8.230 nan 0.000 0.433 76 E N 0.339 120.548 120.200 0.015 0.000 2.072 76 E HA -0.168 4.219 4.350 0.061 0.000 0.191 76 E C 2.185 178.814 176.600 0.048 0.000 0.985 76 E CA 1.194 57.626 56.400 0.053 0.000 0.801 76 E CB -0.221 29.498 29.700 0.032 0.000 0.750 76 E HN 0.331 nan 8.360 nan 0.000 0.452 77 L N -0.373 120.838 121.223 -0.020 0.000 1.990 77 L HA -0.219 4.157 4.340 0.061 0.000 0.213 77 L C 2.444 179.282 176.870 -0.053 0.000 1.072 77 L CA 1.392 56.185 54.840 -0.077 0.000 0.755 77 L CB -0.846 41.102 42.059 -0.185 0.000 0.889 77 L HN 0.087 nan 8.230 nan 0.000 0.432 78 V N -0.680 119.204 119.914 -0.049 0.000 2.343 78 V HA -0.341 3.816 4.120 0.061 0.000 0.247 78 V C 2.503 178.656 176.094 0.098 0.000 1.051 78 V CA 2.056 64.352 62.300 -0.007 0.000 1.036 78 V CB -0.949 30.860 31.823 -0.022 0.000 0.654 78 V HN 0.558 nan 8.190 nan 0.000 0.451 79 H N 0.787 119.866 119.070 0.014 0.000 2.321 79 H HA -0.143 4.450 4.556 0.062 0.000 0.300 79 H C 2.608 177.965 175.328 0.050 0.000 1.087 79 H CA 1.987 58.051 56.048 0.027 0.000 1.319 79 H CB 0.210 29.979 29.762 0.011 0.000 1.379 79 H HN 0.344 nan 8.280 nan 0.000 0.501 80 R N -0.611 119.840 120.500 -0.081 0.000 2.092 80 R HA -0.111 4.266 4.340 0.061 0.000 0.231 80 R C 2.377 178.657 176.300 -0.033 0.000 1.119 80 R CA 1.367 57.394 56.100 -0.122 0.000 0.970 80 R CB -0.434 29.854 30.300 -0.019 0.000 0.864 80 R HN 0.277 nan 8.270 nan 0.000 0.440 81 F N 1.664 121.535 119.950 -0.132 0.000 2.113 81 F HA -0.234 4.329 4.527 0.059 0.000 0.297 81 F C 2.620 178.388 175.800 -0.054 0.000 1.103 81 F CA 1.508 59.442 58.000 -0.110 0.000 1.248 81 F CB 0.032 38.924 39.000 -0.181 0.000 0.999 81 F HN -0.074 nan 8.300 nan 0.000 0.475 82 Q N 1.004 120.813 119.800 0.014 0.000 2.079 82 Q HA -0.232 4.145 4.340 0.061 0.000 0.200 82 Q C 2.107 178.043 176.000 -0.106 0.000 0.974 82 Q CA 2.142 57.915 55.803 -0.049 0.000 0.840 82 Q CB -0.507 28.254 28.738 0.038 0.000 0.898 82 Q HN 0.616 nan 8.270 nan 0.000 0.430 83 E N -1.377 118.731 120.200 -0.153 0.000 2.070 83 E HA -0.260 4.127 4.350 0.061 0.000 0.197 83 E C 1.814 178.379 176.600 -0.059 0.000 1.004 83 E CA 1.421 57.730 56.400 -0.151 0.000 0.805 83 E CB -0.380 29.134 29.700 -0.311 0.000 0.744 83 E HN 0.562 nan 8.360 nan 0.000 0.451 84 Y N 0.591 120.793 120.300 -0.163 0.000 2.200 84 Y HA -0.203 4.382 4.550 0.059 0.000 0.290 84 Y C 1.935 177.799 175.900 -0.060 0.000 1.137 84 Y CA 1.420 59.462 58.100 -0.097 0.000 1.163 84 Y CB -0.040 38.288 38.460 -0.220 0.000 0.988 84 Y HN 0.102 nan 8.280 nan 0.000 0.518 85 I N 0.681 121.180 120.570 -0.120 0.000 2.163 85 I HA -0.317 3.890 4.170 0.061 0.000 0.243 85 I C 1.896 177.939 176.117 -0.124 0.000 1.085 85 I CA 1.606 62.803 61.300 -0.171 0.000 1.347 85 I CB -1.398 36.464 38.000 -0.231 0.000 1.044 85 I HN 0.303 nan 8.210 nan 0.000 0.408 86 D N 1.058 121.393 120.400 -0.108 0.000 2.117 86 D HA -0.091 4.586 4.640 0.061 0.000 0.197 86 D C 2.174 178.391 176.300 -0.138 0.000 0.987 86 D CA 1.589 55.531 54.000 -0.096 0.000 0.829 86 D CB -0.140 40.617 40.800 -0.072 0.000 0.961 86 D HN 0.319 nan 8.370 nan 0.000 0.460 87 A N -0.106 122.611 122.820 -0.172 0.000 2.216 87 A HA -0.117 4.239 4.320 0.061 0.000 0.214 87 A C 0.162 177.336 177.584 -0.682 0.000 1.160 87 A CA 0.968 52.796 52.037 -0.348 0.000 0.725 87 A CB -0.448 18.368 19.000 -0.307 0.000 0.784 87 A HN 0.276 nan 8.150 nan 0.000 0.472 88 H N -1.571 117.296 119.070 -0.338 0.000 2.616 88 H HA 0.207 4.799 4.556 0.059 0.000 0.229 88 H C -2.148 173.061 175.328 -0.197 0.000 1.418 88 H CA -1.210 54.644 56.048 -0.322 0.000 1.248 88 H CB 0.436 29.860 29.762 -0.564 0.000 1.822 88 H HN 0.210 nan 8.280 nan 0.000 0.522 89 P HA -0.194 nan 4.420 nan 0.000 0.229 89 P C 1.073 178.360 177.300 -0.022 0.000 1.150 89 P CA 1.087 64.158 63.100 -0.049 0.000 0.765 89 P CB 0.576 32.242 31.700 -0.057 0.000 0.783 90 E N -0.455 119.736 120.200 -0.015 0.000 2.385 90 E HA -0.004 4.382 4.350 0.061 0.000 0.194 90 E C 0.124 176.738 176.600 0.024 0.000 1.013 90 E CA 0.402 56.804 56.400 0.003 0.000 0.866 90 E CB -1.199 28.502 29.700 0.001 0.000 0.832 90 E HN 0.033 nan 8.360 nan 0.000 0.500 91 T N 3.657 118.231 114.554 0.034 0.000 2.834 91 T HA 0.203 4.590 4.350 0.061 0.000 0.298 91 T C 0.481 175.211 174.700 0.050 0.000 0.966 91 T CA -0.222 61.911 62.100 0.055 0.000 1.141 91 T CB 0.535 69.451 68.868 0.081 0.000 0.905 91 T HN 0.085 nan 8.240 nan 0.000 0.535 92 I N 4.222 124.827 120.570 0.059 0.000 2.371 92 I HA 0.217 4.423 4.170 0.061 0.000 0.290 92 I C 0.116 176.296 176.117 0.105 0.000 1.028 92 I CA -0.482 60.856 61.300 0.063 0.000 1.345 92 I CB 0.848 38.872 38.000 0.040 0.000 1.407 92 I HN 0.274 nan 8.210 nan 0.000 0.501 93 V N 7.866 127.854 119.914 0.124 0.000 2.347 93 V HA 0.341 4.497 4.120 0.061 0.000 0.280 93 V C 0.216 176.445 176.094 0.226 0.000 1.021 93 V CA -0.535 61.886 62.300 0.201 0.000 0.847 93 V CB 1.652 33.584 31.823 0.182 0.000 0.990 93 V HN 0.454 nan 8.190 nan 0.000 0.444 94 L N 5.206 126.584 121.223 0.257 0.000 2.297 94 L HA 0.599 4.976 4.340 0.061 0.000 0.277 94 L C -0.644 176.302 176.870 0.127 0.000 1.040 94 L CA -0.117 54.828 54.840 0.174 0.000 0.867 94 L CB 0.800 42.934 42.059 0.126 0.000 1.244 94 L HN 0.563 nan 8.230 nan 0.000 0.433 95 D N 3.014 123.476 120.400 0.103 0.000 2.477 95 D HA 0.452 5.129 4.640 0.061 0.000 0.234 95 D C -2.537 173.948 176.300 0.307 0.000 1.048 95 D CA -1.629 52.478 54.000 0.178 0.000 0.959 95 D CB 2.278 43.135 40.800 0.095 0.000 1.408 95 D HN 0.056 nan 8.370 nan 0.000 0.496 96 P HA 0.058 nan 4.420 nan 0.000 0.266 96 P C 1.289 178.718 177.300 0.215 0.000 1.193 96 P CA -0.007 63.211 63.100 0.197 0.000 0.770 96 P CB 0.739 32.504 31.700 0.109 0.000 0.836 97 L N 4.037 125.387 121.223 0.212 0.000 2.042 97 L HA -0.143 4.234 4.340 0.061 0.000 0.210 97 L C -0.612 176.319 176.870 0.101 0.000 1.076 97 L CA 2.161 57.105 54.840 0.173 0.000 0.749 97 L CB -1.987 40.163 42.059 0.151 0.000 0.893 97 L HN 0.427 nan 8.230 nan 0.000 0.432 98 P HA -0.110 nan 4.420 nan 0.000 0.225 98 P C 1.307 178.623 177.300 0.027 0.000 1.148 98 P CA 1.325 64.448 63.100 0.039 0.000 0.779 98 P CB 0.053 31.768 31.700 0.026 0.000 0.780 99 A N -0.292 122.552 122.820 0.041 0.000 1.874 99 A HA -0.117 4.240 4.320 0.061 0.000 0.214 99 A C 2.002 179.599 177.584 0.022 0.000 1.189 99 A CA 1.110 53.156 52.037 0.015 0.000 0.615 99 A CB -1.359 17.652 19.000 0.019 0.000 0.830 99 A HN -0.015 nan 8.150 nan 0.000 0.443 100 I N 0.712 121.320 120.570 0.063 0.000 2.194 100 I HA -0.260 3.946 4.170 0.061 0.000 0.246 100 I C 2.472 178.600 176.117 0.019 0.000 1.093 100 I CA 1.599 62.934 61.300 0.058 0.000 1.355 100 I CB -1.403 36.658 38.000 0.102 0.000 1.046 100 I HN 0.393 nan 8.210 nan 0.000 0.413 101 R N -0.345 120.165 120.500 0.016 0.000 2.148 101 R HA -0.063 4.314 4.340 0.061 0.000 0.227 101 R C 2.112 178.402 176.300 -0.017 0.000 1.103 101 R CA 1.557 57.654 56.100 -0.004 0.000 0.983 101 R CB -0.726 29.575 30.300 0.002 0.000 0.874 101 R HN 0.330 nan 8.270 nan 0.000 0.451 102 T N 1.541 116.084 114.554 -0.018 0.000 2.851 102 T HA 0.071 4.458 4.350 0.061 0.000 0.262 102 T C 1.854 176.527 174.700 -0.046 0.000 1.043 102 T CA 0.697 62.776 62.100 -0.035 0.000 1.140 102 T CB 0.021 68.866 68.868 -0.038 0.000 0.872 102 T HN 0.098 nan 8.240 nan 0.000 0.446 103 L N 1.351 122.556 121.223 -0.031 0.000 2.291 103 L HA 0.029 4.406 4.340 0.061 0.000 0.214 103 L C 2.284 179.144 176.870 -0.016 0.000 1.120 103 L CA 0.631 55.459 54.840 -0.020 0.000 0.799 103 L CB -0.606 41.457 42.059 0.007 0.000 0.925 103 L HN 0.325 nan 8.230 nan 0.000 0.446 104 L N -2.296 118.916 121.223 -0.019 0.000 2.291 104 L HA 0.082 4.459 4.340 0.061 0.000 0.214 104 L C 0.793 177.633 176.870 -0.050 0.000 1.120 104 L CA 1.280 56.109 54.840 -0.019 0.000 0.799 104 L CB -0.537 41.502 42.059 -0.034 0.000 0.925 104 L HN 0.018 nan 8.230 nan 0.000 0.446 105 D N 0.039 120.391 120.400 -0.079 0.000 2.414 105 D HA 0.202 4.879 4.640 0.061 0.000 0.232 105 D C 0.808 176.982 176.300 -0.209 0.000 1.070 105 D CA -0.372 53.559 54.000 -0.114 0.000 0.839 105 D CB 1.337 42.090 40.800 -0.079 0.000 1.079 105 D HN 0.102 nan 8.370 nan 0.000 0.521 106 R N 1.383 121.695 120.500 -0.313 0.000 2.096 106 R HA -0.112 4.265 4.340 0.061 0.000 0.235 106 R C 2.052 177.920 176.300 -0.721 0.000 1.127 106 R CA 1.576 57.280 56.100 -0.660 0.000 0.968 106 R CB -0.034 29.805 30.300 -0.768 0.000 0.861 106 R HN 0.504 nan 8.270 nan 0.000 0.440 107 S N 0.592 116.072 115.700 -0.366 0.000 2.447 107 S HA -0.077 4.430 4.470 0.061 0.000 0.233 107 S C 1.649 176.169 174.600 -0.132 0.000 1.006 107 S CA 0.788 58.872 58.200 -0.193 0.000 0.957 107 S CB 0.046 63.266 63.200 0.032 0.000 0.773 107 S HN 0.259 nan 8.310 nan 0.000 0.507 108 K N 1.558 121.871 120.400 -0.144 0.000 2.044 108 K HA 0.017 4.374 4.320 0.061 0.000 0.204 108 K C 2.760 179.302 176.600 -0.097 0.000 1.045 108 K CA 1.207 57.449 56.287 -0.076 0.000 0.951 108 K CB -0.377 32.089 32.500 -0.057 0.000 0.738 108 K HN 0.555 nan 8.250 nan 0.000 0.443 109 S N 0.683 116.295 115.700 -0.148 0.000 2.383 109 S HA -0.195 4.311 4.470 0.061 0.000 0.229 109 S C 1.971 176.570 174.600 -0.001 0.000 1.030 109 S CA 1.100 59.251 58.200 -0.082 0.000 1.002 109 S CB -0.584 62.578 63.200 -0.064 0.000 0.829 109 S HN 0.190 nan 8.310 nan 0.000 0.467 110 Y N 1.889 121.971 120.300 -0.364 0.000 2.314 110 Y HA 0.178 4.764 4.550 0.060 0.000 0.293 110 Y C 2.680 178.348 175.900 -0.387 0.000 1.129 110 Y CA 0.642 58.395 58.100 -0.579 0.000 1.201 110 Y CB -1.105 36.546 38.460 -1.349 0.000 0.999 110 Y HN 0.395 nan 8.280 nan 0.000 0.541 111 E N 0.613 120.793 120.200 -0.034 0.000 2.047 111 E HA -0.155 4.232 4.350 0.061 0.000 0.191 111 E C 2.167 178.830 176.600 0.104 0.000 0.987 111 E CA 0.762 57.284 56.400 0.204 0.000 0.799 111 E CB -0.611 29.219 29.700 0.218 0.000 0.752 111 E HN 0.271 nan 8.360 nan 0.000 0.449 112 L N 0.510 121.756 121.223 0.039 0.000 2.013 112 L HA -0.167 4.210 4.340 0.061 0.000 0.212 112 L C 2.251 179.132 176.870 0.018 0.000 1.073 112 L CA 1.875 56.724 54.840 0.014 0.000 0.753 112 L CB -0.670 41.376 42.059 -0.021 0.000 0.890 112 L HN 0.300 nan 8.230 nan 0.000 0.432 113 I N -0.731 119.850 120.570 0.018 0.000 2.163 113 I HA -0.332 3.874 4.170 0.061 0.000 0.243 113 I C 2.792 178.934 176.117 0.041 0.000 1.085 113 I CA 1.613 62.920 61.300 0.012 0.000 1.347 113 I CB -0.372 37.616 38.000 -0.020 0.000 1.044 113 I HN 0.322 nan 8.210 nan 0.000 0.408 114 R N 1.041 121.591 120.500 0.084 0.000 2.105 114 R HA -0.199 4.178 4.340 0.061 0.000 0.239 114 R C 2.203 178.561 176.300 0.097 0.000 1.135 114 R CA 1.573 57.745 56.100 0.121 0.000 0.967 114 R CB -0.005 30.433 30.300 0.228 0.000 0.861 114 R HN 0.346 nan 8.270 nan 0.000 0.442 115 K N -0.080 120.373 120.400 0.088 0.000 2.076 115 K HA -0.017 4.339 4.320 0.061 0.000 0.204 115 K C 2.133 178.788 176.600 0.093 0.000 1.051 115 K CA 1.075 57.410 56.287 0.081 0.000 0.949 115 K CB -0.027 32.510 32.500 0.061 0.000 0.726 115 K HN 0.198 nan 8.250 nan 0.000 0.443 116 I N 1.604 122.210 120.570 0.060 0.000 2.208 116 I HA -0.285 3.921 4.170 0.061 0.000 0.245 116 I C 2.102 178.295 176.117 0.126 0.000 1.097 116 I CA 1.492 62.832 61.300 0.067 0.000 1.363 116 I CB -0.311 37.693 38.000 0.006 0.000 1.051 116 I HN 0.238 nan 8.210 nan 0.000 0.413 117 E N 1.110 121.360 120.200 0.083 0.000 2.031 117 E HA -0.205 4.182 4.350 0.061 0.000 0.193 117 E C 2.316 178.963 176.600 0.078 0.000 0.994 117 E CA 1.350 57.792 56.400 0.070 0.000 0.800 117 E CB -0.260 29.467 29.700 0.046 0.000 0.752 117 E HN 0.492 nan 8.360 nan 0.000 0.447 118 A N 0.750 123.618 122.820 0.080 0.000 2.131 118 A HA -0.155 4.202 4.320 0.061 0.000 0.220 118 A C 1.079 178.709 177.584 0.076 0.000 1.158 118 A CA 0.755 52.830 52.037 0.064 0.000 0.665 118 A CB -0.587 18.450 19.000 0.061 0.000 0.795 118 A HN 0.342 nan 8.150 nan 0.000 0.460 122 D N 1.354 121.738 120.400 -0.026 0.000 2.440 122 D HA 0.036 4.713 4.640 0.061 0.000 0.239 122 D C 0.652 176.950 176.300 -0.004 0.000 1.084 122 D CA -0.398 53.591 54.000 -0.018 0.000 0.843 122 D CB 1.108 41.895 40.800 -0.023 0.000 1.097 122 D HN 0.176 nan 8.370 nan 0.000 0.531 123 D N 3.076 123.476 120.400 -0.000 0.000 2.384 123 D HA -0.175 4.502 4.640 0.061 0.000 0.222 123 D C 1.100 177.417 176.300 0.029 0.000 0.976 123 D CA 0.497 54.503 54.000 0.011 0.000 0.915 123 D CB -0.045 40.760 40.800 0.008 0.000 0.896 123 D HN 0.366 nan 8.370 nan 0.000 0.523 124 R N -0.380 120.140 120.500 0.033 0.000 2.307 124 R HA 0.292 4.669 4.340 0.061 0.000 0.199 124 R C 0.478 176.858 176.300 0.133 0.000 1.000 124 R CA 0.072 56.223 56.100 0.084 0.000 1.023 124 R CB 0.322 30.662 30.300 0.065 0.000 0.908 124 R HN 0.285 nan 8.270 nan 0.000 0.473 125 I N -0.754 119.854 120.570 0.063 0.000 2.534 125 I HA 0.280 4.486 4.170 0.061 0.000 0.288 125 I C -1.753 174.389 176.117 0.041 0.000 1.077 125 I CA -0.742 60.594 61.300 0.060 0.000 1.051 125 I CB 1.877 39.882 38.000 0.009 0.000 1.234 125 I HN -0.040 nan 8.210 nan 0.000 0.425 126 C N 5.905 125.230 119.300 0.040 0.000 2.968 126 C HA 0.498 4.995 4.460 0.061 0.000 0.389 126 C C -0.220 174.778 174.990 0.014 0.000 1.068 126 C CA -0.225 58.808 59.018 0.026 0.000 1.272 126 C CB 0.630 28.385 27.740 0.025 0.000 1.711 126 C HN 0.880 nan 8.230 nan 0.000 0.501 127 S N 5.701 121.403 115.700 0.004 0.000 2.632 127 S HA 0.609 5.116 4.470 0.061 0.000 0.267 127 S C -2.286 172.313 174.600 -0.002 0.000 1.276 127 S CA -0.407 57.778 58.200 -0.026 0.000 0.998 127 S CB 0.979 64.141 63.200 -0.063 0.000 0.953 127 S HN 0.800 nan 8.310 nan 0.000 0.547 128 P HA 0.293 nan 4.420 nan 0.000 0.272 128 P C -2.760 174.598 177.300 0.096 0.000 1.223 128 P CA -1.391 61.722 63.100 0.022 0.000 0.784 128 P CB -0.814 30.888 31.700 0.003 0.000 0.923 129 P HA 0.110 nan 4.420 nan 0.000 0.266 129 P C -0.565 176.820 177.300 0.142 0.000 1.193 129 P CA 0.529 63.661 63.100 0.053 0.000 0.770 129 P CB 0.049 31.735 31.700 -0.024 0.000 0.836 133 L N 5.561 126.792 121.223 0.012 0.000 2.297 133 L HA 0.370 4.747 4.340 0.061 0.000 0.277 133 L C 1.210 178.082 176.870 0.002 0.000 1.040 133 L CA 0.262 55.097 54.840 -0.009 0.000 0.867 133 L CB 0.967 43.014 42.059 -0.022 0.000 1.244 133 L HN 0.746 nan 8.230 nan 0.000 0.433 134 T N 0.013 114.565 114.554 -0.003 0.000 2.951 134 T HA 0.096 4.483 4.350 0.061 0.000 0.268 134 T C 0.800 175.502 174.700 0.004 0.000 1.073 134 T CA 0.871 62.972 62.100 0.001 0.000 1.134 134 T CB -0.069 68.798 68.868 -0.002 0.000 0.884 134 T HN 0.494 nan 8.240 nan 0.000 0.479 135 S N -0.759 114.942 115.700 0.001 0.000 2.542 135 S HA 0.540 5.046 4.470 0.061 0.000 0.276 135 S C -1.420 173.181 174.600 0.003 0.000 1.148 135 S CA -0.927 57.277 58.200 0.006 0.000 0.886 135 S CB 0.939 64.141 63.200 0.003 0.000 1.109 135 S HN 0.291 nan 8.310 nan 0.000 0.458 136 L N 3.056 124.287 121.223 0.013 0.000 2.485 136 L HA 0.209 4.586 4.340 0.061 0.000 0.275 136 L C 1.033 177.907 176.870 0.007 0.000 1.207 136 L CA 0.313 55.161 54.840 0.015 0.000 0.855 136 L CB 0.340 42.418 42.059 0.033 0.000 1.114 136 L HN 0.870 nan 8.230 nan 0.000 0.485 137 C N 1.903 121.203 119.300 0.000 0.000 2.429 137 C HA 0.779 5.276 4.460 0.061 0.000 0.310 137 C C 0.890 175.883 174.990 0.006 0.000 1.446 137 C CA -0.397 58.620 59.018 -0.001 0.000 1.747 137 C CB -1.514 26.219 27.740 -0.012 0.000 2.865 137 C HN 1.202 nan 8.230 nan 0.000 0.554 138 G N 2.132 110.941 108.800 0.015 0.000 2.553 138 G HA2 -0.230 3.767 3.960 0.061 0.000 0.242 138 G HA3 -0.230 3.767 3.960 0.061 0.000 0.242 138 G C 0.186 175.103 174.900 0.028 0.000 1.277 138 G CA 0.570 45.683 45.100 0.021 0.000 0.910 138 G HN 0.358 nan 8.290 nan 0.000 0.576 139 D N 0.520 120.938 120.400 0.029 0.000 2.311 139 D HA 0.040 4.716 4.640 0.061 0.000 0.212 139 D C 1.527 177.848 176.300 0.036 0.000 0.972 139 D CA 1.538 55.561 54.000 0.038 0.000 0.887 139 D CB -0.103 40.717 40.800 0.033 0.000 0.915 139 D HN 0.393 nan 8.370 nan 0.000 0.497 140 D N -0.495 119.917 120.400 0.020 0.000 2.342 140 D HA 0.052 4.729 4.640 0.061 0.000 0.221 140 D C 0.404 176.698 176.300 -0.009 0.000 1.101 140 D CA 0.051 54.056 54.000 0.009 0.000 0.837 140 D CB 0.094 40.895 40.800 0.001 0.000 0.938 140 D HN -0.034 nan 8.370 nan 0.000 0.508 144 L N 1.783 122.953 121.223 -0.089 0.000 2.012 144 L HA 0.007 4.384 4.340 0.061 0.000 0.210 144 L C 1.860 178.644 176.870 -0.144 0.000 1.073 144 L CA 1.817 56.596 54.840 -0.102 0.000 0.748 144 L CB -0.572 41.434 42.059 -0.088 0.000 0.891 144 L HN 0.155 nan 8.230 nan 0.000 0.431 145 L N -0.415 120.686 121.223 -0.203 0.000 2.056 145 L HA -0.181 4.196 4.340 0.061 0.000 0.207 145 L C 2.505 179.243 176.870 -0.219 0.000 1.078 145 L CA 1.676 56.351 54.840 -0.275 0.000 0.749 145 L CB -0.761 41.017 42.059 -0.469 0.000 0.901 145 L HN 0.339 nan 8.230 nan 0.000 0.433 146 E N -0.500 119.588 120.200 -0.186 0.000 2.058 146 E HA -0.307 4.079 4.350 0.061 0.000 0.194 146 E C 2.128 178.667 176.600 -0.102 0.000 0.997 146 E CA 1.265 57.587 56.400 -0.131 0.000 0.801 146 E CB -0.186 29.455 29.700 -0.098 0.000 0.746 146 E HN 0.336 nan 8.360 nan 0.000 0.450 147 K N 0.644 120.986 120.400 -0.096 0.000 2.228 147 K HA -0.177 4.180 4.320 0.061 0.000 0.205 147 K C 1.082 177.625 176.600 -0.094 0.000 1.045 147 K CA 1.232 57.470 56.287 -0.082 0.000 0.931 147 K CB 0.060 32.515 32.500 -0.076 0.000 0.727 147 K HN 0.052 nan 8.250 nan 0.000 0.458 148 N N -0.873 117.754 118.700 -0.121 0.000 2.204 148 N HA 0.061 4.838 4.740 0.061 0.000 0.219 148 N C 0.039 175.465 175.510 -0.140 0.000 1.151 148 N CA 0.748 53.713 53.050 -0.142 0.000 0.867 148 N CB 1.488 39.870 38.487 -0.174 0.000 1.043 148 N HN 0.380 nan 8.380 nan 0.000 0.516 149 G N 1.193 109.926 108.800 -0.112 0.000 2.137 149 G HA2 -0.248 3.749 3.960 0.061 0.000 0.237 149 G HA3 -0.248 3.749 3.960 0.061 0.000 0.237 149 G C -0.351 174.497 174.900 -0.088 0.000 1.002 149 G CA -0.004 45.044 45.100 -0.086 0.000 0.702 149 G HN 0.182 nan 8.290 nan 0.000 0.515 150 L N -0.161 120.982 121.223 -0.134 0.000 2.334 150 L HA 0.947 5.324 4.340 0.061 0.000 0.273 150 L C 0.481 177.233 176.870 -0.198 0.000 1.013 150 L CA -0.045 54.696 54.840 -0.164 0.000 0.816 150 L CB 2.361 44.257 42.059 -0.272 0.000 1.278 150 L HN 0.268 nan 8.230 nan 0.000 0.431 151 T N 0.453 114.923 114.554 -0.139 0.000 2.671 151 T HA 0.560 4.947 4.350 0.061 0.000 0.300 151 T C -0.986 173.715 174.700 0.002 0.000 1.238 151 T CA -0.599 61.391 62.100 -0.182 0.000 1.020 151 T CB 0.443 69.284 68.868 -0.044 0.000 1.503 151 T HN 0.078 nan 8.240 nan 0.000 0.497 152 F N 2.954 123.055 119.950 0.253 0.000 2.563 152 F HA 0.330 4.894 4.527 0.061 0.000 0.363 152 F C -1.558 174.352 175.800 0.184 0.000 1.123 152 F CA -1.352 56.792 58.000 0.240 0.000 1.307 152 F CB -0.120 38.976 39.000 0.159 0.000 1.115 152 F HN 0.266 nan 8.300 nan 0.000 0.592 153 P HA 0.304 nan 4.420 nan 0.000 0.282 153 P C -1.101 176.327 177.300 0.213 0.000 1.249 153 P CA -0.263 62.906 63.100 0.114 0.000 0.806 153 P CB 0.781 32.437 31.700 -0.074 0.000 0.984 154 F N 0.549 120.476 119.950 -0.039 0.000 2.613 154 F HA 0.750 5.313 4.527 0.061 0.000 0.314 154 F C -1.285 174.506 175.800 -0.014 0.000 1.075 154 F CA -1.579 56.431 58.000 0.018 0.000 0.945 154 F CB 1.303 40.284 39.000 -0.032 0.000 1.310 154 F HN 0.047 nan 8.300 nan 0.000 0.467 155 I N 3.003 123.738 120.570 0.275 0.000 2.495 155 I HA 0.347 4.554 4.170 0.061 0.000 0.277 155 I C -0.636 175.615 176.117 0.223 0.000 1.045 155 I CA -0.521 60.892 61.300 0.189 0.000 1.135 155 I CB 0.573 38.779 38.000 0.343 0.000 1.241 155 I HN 1.022 nan 8.210 nan 0.000 0.469 156 c N 7.298 125.949 118.600 0.085 0.000 2.611 156 c HA 0.271 4.877 4.570 0.061 0.000 0.416 156 c C 0.258 174.365 174.090 0.027 0.000 1.366 156 c CA 0.205 56.590 56.329 0.093 0.000 1.761 156 c CB -1.042 41.499 42.510 0.052 0.000 2.619 156 c HN 0.752 nan 8.230 nan 0.000 0.606 157 K N 2.914 123.338 120.400 0.040 0.000 2.482 157 K HA 0.459 4.816 4.320 0.061 0.000 0.257 157 K C -0.320 176.264 176.600 -0.027 0.000 0.969 157 K CA -0.484 55.796 56.287 -0.012 0.000 0.842 157 K CB 1.689 34.199 32.500 0.016 0.000 1.359 157 K HN 0.694 nan 8.250 nan 0.000 0.441 158 T N -1.152 113.364 114.554 -0.063 0.000 2.926 158 T HA 0.099 4.486 4.350 0.061 0.000 0.307 158 T C 1.101 175.750 174.700 -0.085 0.000 1.059 158 T CA -0.427 61.636 62.100 -0.063 0.000 1.122 158 T CB 1.114 69.937 68.868 -0.075 0.000 0.972 158 T HN 0.501 nan 8.240 nan 0.000 0.545 159 R N 0.994 121.453 120.500 -0.068 0.000 2.115 159 R HA 0.035 4.411 4.340 0.061 0.000 0.230 159 R C 0.211 176.450 176.300 -0.102 0.000 1.111 159 R CA 0.595 56.642 56.100 -0.088 0.000 0.976 159 R CB -0.324 29.945 30.300 -0.052 0.000 0.870 159 R HN 0.637 nan 8.270 nan 0.000 0.445 160 V N 1.256 121.128 119.914 -0.070 0.000 2.383 160 V HA 0.231 4.388 4.120 0.061 0.000 0.275 160 V C 0.622 176.683 176.094 -0.056 0.000 1.036 160 V CA -0.260 62.012 62.300 -0.045 0.000 0.889 160 V CB 1.303 33.124 31.823 -0.004 0.000 0.985 160 V HN 0.178 nan 8.190 nan 0.000 0.459 161 A N 4.083 126.873 122.820 -0.050 0.000 2.503 161 A HA 0.302 4.658 4.320 0.061 0.000 0.263 161 A C 0.321 177.934 177.584 0.048 0.000 1.360 161 A CA 0.286 52.277 52.037 -0.077 0.000 0.969 161 A CB -0.737 18.222 19.000 -0.068 0.000 1.000 161 A HN 0.992 nan 8.150 nan 0.000 0.530 162 H N -1.950 117.094 119.070 -0.042 0.000 3.029 162 H HA 0.534 5.127 4.556 0.061 0.000 0.358 162 H C -0.032 175.297 175.328 0.001 0.000 1.129 162 H CA 0.507 56.558 56.048 0.006 0.000 1.230 162 H CB 1.349 31.119 29.762 0.013 0.000 1.827 162 H HN 0.873 nan 8.280 nan 0.000 0.530 163 G N 1.398 109.905 108.800 -0.490 0.000 2.408 163 G HA2 -0.172 3.825 3.960 0.061 0.000 0.682 163 G HA3 -0.172 3.825 3.960 0.061 0.000 0.682 163 G C 0.680 175.488 174.900 -0.152 0.000 1.303 163 G CA -0.158 44.783 45.100 -0.265 0.000 0.966 163 G HN 0.673 nan 8.290 nan 0.000 0.560 164 T N 0.526 115.025 114.554 -0.093 0.000 2.624 164 T HA -0.173 4.214 4.350 0.061 0.000 0.268 164 T C 1.681 176.362 174.700 -0.031 0.000 1.041 164 T CA 2.071 64.137 62.100 -0.056 0.000 1.159 164 T CB -0.236 68.610 68.868 -0.036 0.000 0.863 164 T HN 0.488 nan 8.240 nan 0.000 0.434 165 N N 0.681 119.364 118.700 -0.028 0.000 2.320 165 N HA 0.150 4.926 4.740 0.061 0.000 0.237 165 N C 1.487 176.976 175.510 -0.034 0.000 1.129 165 N CA 0.106 53.146 53.050 -0.017 0.000 0.854 165 N CB 0.219 38.695 38.487 -0.017 0.000 1.083 165 N HN 0.478 nan 8.380 nan 0.000 0.504 166 S N -0.658 115.018 115.700 -0.039 0.000 2.442 166 S HA -0.118 4.388 4.470 0.061 0.000 0.236 166 S C 0.883 175.297 174.600 -0.310 0.000 1.007 166 S CA 1.083 59.207 58.200 -0.128 0.000 0.965 166 S CB -0.237 62.916 63.200 -0.078 0.000 0.773 166 S HN 0.413 nan 8.310 nan 0.000 0.504 167 H N 0.038 119.094 119.070 -0.022 0.000 2.916 167 H HA 0.441 5.034 4.556 0.060 0.000 0.262 167 H C 0.287 175.585 175.328 -0.052 0.000 1.178 167 H CA -0.470 55.576 56.048 -0.005 0.000 1.090 167 H CB 0.390 30.182 29.762 0.050 0.000 1.657 167 H HN 0.240 nan 8.280 nan 0.000 0.601 171 I N 2.366 122.773 120.570 -0.272 0.000 2.404 171 I HA 0.731 4.938 4.170 0.061 0.000 0.293 171 I C -1.215 174.364 176.117 -0.897 0.000 0.992 171 I CA -0.853 60.138 61.300 -0.515 0.000 1.149 171 I CB 1.473 39.186 38.000 -0.479 0.000 1.315 171 I HN 0.442 nan 8.210 nan 0.000 0.446 172 V N 7.915 127.162 119.914 -1.111 0.000 2.495 172 V HA 0.361 4.517 4.120 0.061 0.000 0.298 172 V C -0.254 175.293 176.094 -0.912 0.000 1.031 172 V CA -0.114 61.618 62.300 -0.946 0.000 0.871 172 V CB 1.549 32.765 31.823 -1.012 0.000 0.988 172 V HN 0.764 nan 8.190 nan 0.000 0.432 173 F N 2.390 122.155 119.950 -0.308 0.000 2.746 173 F HA 0.313 4.877 4.527 0.061 0.000 0.313 173 F C 0.818 176.148 175.800 -0.784 0.000 1.095 173 F CA -0.456 57.334 58.000 -0.350 0.000 1.224 173 F CB 0.372 39.169 39.000 -0.338 0.000 1.060 173 F HN 0.704 nan 8.300 nan 0.000 0.584 174 N N -2.157 116.054 118.700 -0.816 0.000 3.020 174 N HA 0.177 4.954 4.740 0.061 0.000 0.248 174 N C 0.254 175.409 175.510 -0.591 0.000 1.480 174 N CA -0.687 51.712 53.050 -1.086 0.000 0.874 174 N CB 0.535 38.763 38.487 -0.431 0.000 1.433 174 N HN -0.244 nan 8.380 nan 0.000 0.530 175 Q N -0.127 119.514 119.800 -0.265 0.000 2.084 175 Q HA -0.081 4.296 4.340 0.061 0.000 0.202 175 Q C 0.749 176.787 176.000 0.062 0.000 0.978 175 Q CA 2.068 57.935 55.803 0.107 0.000 0.844 175 Q CB -0.269 28.535 28.738 0.110 0.000 0.898 175 Q HN 0.712 nan 8.270 nan 0.000 0.426 176 E N -0.977 119.217 120.200 -0.010 0.000 2.265 176 E HA -0.026 4.360 4.350 0.061 0.000 0.196 176 E C 1.526 178.137 176.600 0.019 0.000 0.996 176 E CA 1.134 57.539 56.400 0.008 0.000 0.832 176 E CB -0.526 29.167 29.700 -0.011 0.000 0.756 176 E HN 0.509 nan 8.360 nan 0.000 0.491 177 G N -0.292 108.507 108.800 -0.002 0.000 2.985 177 G HA2 -0.076 3.921 3.960 0.061 0.000 0.209 177 G HA3 -0.076 3.921 3.960 0.061 0.000 0.209 177 G C 1.130 176.048 174.900 0.029 0.000 1.165 177 G CA -0.201 44.898 45.100 -0.002 0.000 0.776 177 G HN 0.126 nan 8.290 nan 0.000 0.541 178 L N 2.175 123.460 121.223 0.103 0.000 2.275 178 L HA -0.041 4.336 4.340 0.061 0.000 0.215 178 L C 2.461 179.398 176.870 0.111 0.000 1.119 178 L CA 1.059 55.989 54.840 0.151 0.000 0.790 178 L CB -0.424 41.756 42.059 0.202 0.000 0.919 178 L HN 0.398 nan 8.230 nan 0.000 0.443 179 N N -0.423 118.334 118.700 0.094 0.000 2.520 179 N HA -0.128 4.649 4.740 0.061 0.000 0.185 179 N C 1.598 177.186 175.510 0.130 0.000 1.068 179 N CA 1.126 54.234 53.050 0.097 0.000 0.911 179 N CB -0.358 38.179 38.487 0.084 0.000 0.961 179 N HN 0.300 nan 8.380 nan 0.000 0.446 180 A N 1.391 124.289 122.820 0.131 0.000 1.968 180 A HA 0.134 4.491 4.320 0.061 0.000 0.217 180 A C 1.315 178.975 177.584 0.126 0.000 1.169 180 A CA -0.087 52.063 52.037 0.188 0.000 0.638 180 A CB -0.407 18.536 19.000 -0.095 0.000 0.812 180 A HN 0.284 nan 8.150 nan 0.000 0.446 181 I N 0.735 121.351 120.570 0.077 0.000 2.845 181 I HA -0.110 4.097 4.170 0.061 0.000 0.296 181 I C 0.107 176.283 176.117 0.098 0.000 1.216 181 I CA 0.743 62.099 61.300 0.094 0.000 1.438 181 I CB 0.286 38.367 38.000 0.134 0.000 1.342 181 I HN 0.413 nan 8.210 nan 0.000 0.577 182 Q N 7.093 126.944 119.800 0.084 0.000 2.700 182 Q HA 0.338 4.715 4.340 0.061 0.000 0.249 182 Q C -2.362 173.667 176.000 0.047 0.000 1.033 182 Q CA -1.776 54.067 55.803 0.066 0.000 0.804 182 Q CB 1.128 29.906 28.738 0.067 0.000 1.164 182 Q HN 0.378 nan 8.270 nan 0.000 0.500 183 P HA 0.138 nan 4.420 nan 0.000 0.274 183 P C -2.326 174.987 177.300 0.021 0.000 1.237 183 P CA -1.083 62.035 63.100 0.032 0.000 0.793 183 P CB 0.037 31.755 31.700 0.030 0.000 0.977 184 P HA 0.202 nan 4.420 nan 0.000 0.278 184 P C -0.767 176.541 177.300 0.013 0.000 1.238 184 P CA -0.105 63.003 63.100 0.013 0.000 0.794 184 P CB 0.500 32.203 31.700 0.006 0.000 0.955 185 c N -0.551 118.060 118.600 0.019 0.000 3.320 185 c HA 0.638 5.244 4.570 0.061 0.000 0.335 185 c C -0.770 173.341 174.090 0.035 0.000 1.430 185 c CA -0.761 55.580 56.329 0.021 0.000 1.271 185 c CB 1.010 43.542 42.510 0.036 0.000 1.609 185 c HN 0.350 nan 8.230 nan 0.000 0.457 186 V N 2.177 122.116 119.914 0.041 0.000 2.398 186 V HA 0.659 4.815 4.120 0.061 0.000 0.286 186 V C 0.260 176.443 176.094 0.148 0.000 1.026 186 V CA -0.129 62.225 62.300 0.090 0.000 0.868 186 V CB 1.366 33.206 31.823 0.029 0.000 0.982 186 V HN 1.095 nan 8.190 nan 0.000 0.443 187 V N 2.985 122.999 119.914 0.165 0.000 2.547 187 V HA 0.766 4.922 4.120 0.061 0.000 0.299 187 V C -0.562 175.671 176.094 0.230 0.000 1.040 187 V CA -0.531 61.878 62.300 0.181 0.000 0.913 187 V CB 1.548 33.375 31.823 0.005 0.000 0.992 187 V HN 0.940 nan 8.190 nan 0.000 0.449 188 Q N 2.561 122.523 119.800 0.270 0.000 2.284 188 Q HA 0.393 4.769 4.340 0.061 0.000 0.269 188 Q C -1.224 174.924 176.000 0.246 0.000 1.026 188 Q CA -0.749 55.208 55.803 0.257 0.000 0.831 188 Q CB 2.086 30.981 28.738 0.262 0.000 1.322 188 Q HN 0.907 nan 8.270 nan 0.000 0.419 189 N N 2.332 121.141 118.700 0.181 0.000 2.412 189 N HA 0.026 4.803 4.740 0.061 0.000 0.254 189 N C -0.851 174.797 175.510 0.230 0.000 1.232 189 N CA 0.423 53.594 53.050 0.203 0.000 0.880 189 N CB 0.205 38.765 38.487 0.122 0.000 1.076 189 N HN 0.437 nan 8.380 nan 0.000 0.458 190 F N 3.676 123.722 119.950 0.160 0.000 2.467 190 F HA 0.274 4.838 4.527 0.062 0.000 0.362 190 F C -0.157 175.752 175.800 0.182 0.000 1.090 190 F CA -0.525 57.576 58.000 0.168 0.000 1.202 190 F CB 0.341 39.436 39.000 0.159 0.000 1.113 190 F HN 0.257 nan 8.300 nan 0.000 0.541 191 I N 6.370 126.642 120.570 -0.498 0.000 2.362 191 I HA 0.176 4.383 4.170 0.061 0.000 0.289 191 I C -0.323 175.553 176.117 -0.402 0.000 0.994 191 I CA -0.866 60.264 61.300 -0.283 0.000 1.158 191 I CB 0.857 38.760 38.000 -0.161 0.000 1.315 191 I HN 0.509 nan 8.210 nan 0.000 0.451 192 N N 6.514 125.138 118.700 -0.127 0.000 2.458 192 N HA 0.086 4.863 4.740 0.061 0.000 0.258 192 N C 0.618 176.142 175.510 0.024 0.000 1.219 192 N CA 0.343 53.371 53.050 -0.037 0.000 0.902 192 N CB 0.369 38.890 38.487 0.058 0.000 1.076 192 N HN 0.562 nan 8.380 nan 0.000 0.455 193 H N -0.582 118.437 119.070 -0.084 0.000 3.192 193 H HA 0.205 4.798 4.556 0.062 0.000 0.247 193 H C -0.606 174.734 175.328 0.021 0.000 1.203 193 H CA -0.495 55.536 56.048 -0.029 0.000 0.973 193 H CB -1.028 28.701 29.762 -0.056 0.000 2.500 193 H HN 0.546 nan 8.280 nan 0.000 0.678 194 N N 1.785 120.368 118.700 -0.195 0.000 2.708 194 N HA -0.196 4.581 4.740 0.061 0.000 0.249 194 N C 0.689 176.071 175.510 -0.214 0.000 1.097 194 N CA 0.860 53.764 53.050 -0.244 0.000 0.710 194 N CB -1.063 37.214 38.487 -0.350 0.000 1.032 194 N HN 0.758 nan 8.380 nan 0.000 0.551 195 A N -2.713 119.884 122.820 -0.372 0.000 2.826 195 A HA -0.219 4.138 4.320 0.061 0.000 0.274 195 A C 0.200 177.750 177.584 -0.056 0.000 1.443 195 A CA 1.263 53.152 52.037 -0.247 0.000 0.833 195 A CB -1.680 17.202 19.000 -0.196 0.000 1.023 195 A HN 0.398 nan 8.150 nan 0.000 0.600 196 V N 0.044 119.989 119.914 0.051 0.000 2.409 196 V HA 0.660 4.816 4.120 0.061 0.000 0.291 196 V C 0.017 176.083 176.094 -0.048 0.000 1.020 196 V CA -0.182 62.111 62.300 -0.013 0.000 0.848 196 V CB 1.551 33.364 31.823 -0.017 0.000 0.990 196 V HN 0.782 nan 8.190 nan 0.000 0.430 197 L N 5.795 126.894 121.223 -0.206 0.000 2.317 197 L HA 0.629 5.005 4.340 0.061 0.000 0.281 197 L C -1.237 175.356 176.870 -0.463 0.000 1.024 197 L CA -0.120 54.588 54.840 -0.220 0.000 0.810 197 L CB 1.456 43.468 42.059 -0.080 0.000 1.240 197 L HN 0.563 nan 8.230 nan 0.000 0.427 198 Y N 4.063 124.359 120.300 -0.007 0.000 2.417 198 Y HA 0.428 5.014 4.550 0.061 0.000 0.336 198 Y C -0.002 175.860 175.900 -0.064 0.000 0.961 198 Y CA -0.565 57.526 58.100 -0.014 0.000 1.215 198 Y CB 0.862 39.323 38.460 0.002 0.000 1.120 198 Y HN 0.377 nan 8.280 nan 0.000 0.499 199 K N 3.382 123.783 120.400 0.001 0.000 2.285 199 K HA 0.437 4.794 4.320 0.061 0.000 0.286 199 K C -0.894 175.557 176.600 -0.249 0.000 1.072 199 K CA -0.532 55.633 56.287 -0.204 0.000 0.913 199 K CB 1.231 33.557 32.500 -0.291 0.000 1.067 199 K HN 0.344 nan 8.250 nan 0.000 0.479 200 V N 5.228 124.965 119.914 -0.295 0.000 2.370 200 V HA 0.301 4.458 4.120 0.061 0.000 0.279 200 V C -0.534 175.324 176.094 -0.394 0.000 1.029 200 V CA -0.673 61.512 62.300 -0.191 0.000 0.870 200 V CB 0.254 32.006 31.823 -0.117 0.000 0.984 200 V HN 0.537 nan 8.190 nan 0.000 0.451 201 F N 3.863 123.813 119.950 -0.001 0.000 2.388 201 F HA 0.540 5.101 4.527 0.057 0.000 0.358 201 F C 0.130 175.950 175.800 0.034 0.000 1.122 201 F CA -0.678 57.305 58.000 -0.029 0.000 1.056 201 F CB 1.722 40.774 39.000 0.085 0.000 1.155 201 F HN 0.190 nan 8.300 nan 0.000 0.461 202 V N 4.876 124.777 119.914 -0.022 0.000 2.398 202 V HA 0.401 4.558 4.120 0.061 0.000 0.286 202 V C -0.381 175.699 176.094 -0.023 0.000 1.026 202 V CA -0.739 61.450 62.300 -0.185 0.000 0.868 202 V CB 1.754 33.048 31.823 -0.881 0.000 0.982 202 V HN 0.446 nan 8.190 nan 0.000 0.443 203 V N 5.298 125.213 119.914 0.002 0.000 2.320 203 V HA 0.680 4.837 4.120 0.061 0.000 0.268 203 V C 0.957 176.847 176.094 -0.341 0.000 1.021 203 V CA 0.495 62.716 62.300 -0.133 0.000 0.813 203 V CB 0.124 31.899 31.823 -0.080 0.000 1.054 203 V HN 1.225 nan 8.190 nan 0.000 0.444 204 G N 4.186 112.676 108.800 -0.516 0.000 2.596 204 G HA2 -0.304 3.693 3.960 0.061 0.000 0.304 204 G HA3 -0.304 3.693 3.960 0.061 0.000 0.304 204 G C 0.754 175.641 174.900 -0.021 0.000 1.189 204 G CA 0.779 45.641 45.100 -0.396 0.000 0.986 204 G HN 0.569 nan 8.290 nan 0.000 0.548 205 E N 1.241 121.479 120.200 0.063 0.000 2.358 205 E HA 0.160 4.547 4.350 0.061 0.000 0.195 205 E C 1.338 178.013 176.600 0.125 0.000 1.010 205 E CA 0.825 57.295 56.400 0.116 0.000 0.856 205 E CB 0.011 29.782 29.700 0.118 0.000 0.795 205 E HN 0.581 nan 8.360 nan 0.000 0.504 206 S N 0.578 116.321 115.700 0.072 0.000 2.617 206 S HA 0.481 4.987 4.470 0.061 0.000 0.283 206 S C -0.453 174.222 174.600 0.125 0.000 1.189 206 S CA -0.937 57.287 58.200 0.039 0.000 1.036 206 S CB 0.642 63.837 63.200 -0.007 0.000 1.014 206 S HN 0.237 nan 8.310 nan 0.000 0.522 207 Y N -1.911 118.406 120.300 0.028 0.000 2.588 207 Y HA 0.817 5.398 4.550 0.051 0.000 0.343 207 Y C -0.927 175.021 175.900 0.081 0.000 1.065 207 Y CA -1.096 57.028 58.100 0.040 0.000 1.038 207 Y CB 1.082 39.539 38.460 -0.005 0.000 1.297 207 Y HN 0.581 nan 8.280 nan 0.000 0.467 208 T N 2.324 117.047 114.554 0.283 0.000 2.861 208 T HA 0.558 4.945 4.350 0.061 0.000 0.287 208 T C -1.256 173.634 174.700 0.317 0.000 1.003 208 T CA -0.745 61.494 62.100 0.232 0.000 0.977 208 T CB 1.662 70.673 68.868 0.239 0.000 0.996 208 T HN 0.599 nan 8.240 nan 0.000 0.448 209 V N 3.566 123.637 119.914 0.261 0.000 2.347 209 V HA 0.430 4.586 4.120 0.061 0.000 0.280 209 V C -0.172 176.059 176.094 0.229 0.000 1.021 209 V CA -0.708 61.735 62.300 0.237 0.000 0.847 209 V CB 1.380 33.333 31.823 0.216 0.000 0.990 209 V HN 0.711 nan 8.190 nan 0.000 0.444 210 V N 5.322 125.377 119.914 0.235 0.000 2.370 210 V HA 0.352 4.509 4.120 0.061 0.000 0.283 210 V C 0.163 176.348 176.094 0.151 0.000 1.023 210 V CA -0.468 61.957 62.300 0.209 0.000 0.857 210 V CB 1.530 33.531 31.823 0.297 0.000 0.985 210 V HN 0.943 nan 8.190 nan 0.000 0.443 211 Q N 5.292 125.164 119.800 0.120 0.000 2.288 211 Q HA 0.444 4.821 4.340 0.061 0.000 0.254 211 Q C -0.822 175.142 176.000 -0.060 0.000 0.932 211 Q CA -0.496 55.289 55.803 -0.030 0.000 0.902 211 Q CB 0.868 29.607 28.738 0.001 0.000 1.203 211 Q HN 0.556 nan 8.270 nan 0.000 0.415 212 R N 3.368 123.789 120.500 -0.133 0.000 2.836 212 R HA 0.579 4.955 4.340 0.061 0.000 0.269 212 R C -2.557 173.695 176.300 -0.080 0.000 1.010 212 R CA -2.302 53.754 56.100 -0.073 0.000 0.930 212 R CB 1.109 31.379 30.300 -0.050 0.000 1.218 212 R HN 0.590 nan 8.270 nan 0.000 0.473 213 P HA 0.263 nan 4.420 nan 0.000 0.274 213 P C -0.672 176.626 177.300 -0.003 0.000 1.260 213 P CA -0.172 62.910 63.100 -0.029 0.000 0.793 213 P CB 0.708 32.395 31.700 -0.022 0.000 1.048 214 S N -1.090 114.619 115.700 0.015 0.000 2.611 214 S HA 0.424 4.931 4.470 0.061 0.000 0.270 214 S C -1.672 172.949 174.600 0.036 0.000 1.131 214 S CA -0.567 57.687 58.200 0.091 0.000 0.826 214 S CB -0.112 63.233 63.200 0.241 0.000 1.095 214 S HN 0.101 nan 8.310 nan 0.000 0.461 215 L N 3.544 124.825 121.223 0.097 0.000 2.456 215 L HA 0.333 4.710 4.340 0.061 0.000 0.272 215 L C 1.014 177.850 176.870 -0.056 0.000 1.189 215 L CA 0.378 55.242 54.840 0.041 0.000 0.846 215 L CB 0.069 42.218 42.059 0.149 0.000 1.111 215 L HN 0.698 nan 8.230 nan 0.000 0.475 216 K N 2.120 122.370 120.400 -0.251 0.000 2.202 216 K HA 0.133 4.490 4.320 0.061 0.000 0.238 216 K C -0.405 175.870 176.600 -0.541 0.000 1.070 216 K CA -0.454 55.580 56.287 -0.422 0.000 0.859 216 K CB 0.154 32.375 32.500 -0.464 0.000 1.140 216 K HN 0.537 nan 8.250 nan 0.000 0.515 217 N N -0.325 118.095 118.700 -0.466 0.000 2.530 217 N HA 0.210 4.987 4.740 0.061 0.000 0.273 217 N C -1.270 173.938 175.510 -0.504 0.000 1.173 217 N CA -0.419 52.453 53.050 -0.298 0.000 0.967 217 N CB 0.349 38.733 38.487 -0.173 0.000 1.109 217 N HN 0.241 nan 8.380 nan 0.000 0.453 218 F N -0.001 120.049 119.950 0.166 0.000 2.561 218 F HA 0.324 4.887 4.527 0.061 0.000 0.321 218 F C 0.786 176.663 175.800 0.128 0.000 1.065 218 F CA -1.113 56.950 58.000 0.105 0.000 0.934 218 F CB 1.292 40.386 39.000 0.155 0.000 1.215 218 F HN 0.348 nan 8.300 nan 0.000 0.471 219 S N 1.334 117.191 115.700 0.262 0.000 2.569 219 S HA 0.529 5.035 4.470 0.061 0.000 0.274 219 S C 0.098 174.835 174.600 0.229 0.000 1.353 219 S CA -0.636 57.674 58.200 0.183 0.000 1.023 219 S CB 0.638 63.905 63.200 0.111 0.000 0.876 219 S HN 0.927 nan 8.310 nan 0.000 0.540 220 A N 2.158 125.085 122.820 0.178 0.000 2.366 220 A HA 0.681 5.037 4.320 0.061 0.000 0.249 220 A C 1.317 179.011 177.584 0.183 0.000 1.084 220 A CA 0.079 52.227 52.037 0.185 0.000 0.794 220 A CB -1.041 18.041 19.000 0.138 0.000 1.034 220 A HN 2.530 nan 8.150 nan 0.000 0.491 221 G N -0.163 108.764 108.800 0.211 0.000 2.641 221 G HA2 -0.103 3.894 3.960 0.061 0.000 0.254 221 G HA3 -0.103 3.894 3.960 0.061 0.000 0.254 221 G C 0.237 175.294 174.900 0.261 0.000 1.315 221 G CA -0.065 45.176 45.100 0.235 0.000 0.907 221 G HN 1.503 nan 8.290 nan 0.000 0.572 222 T N 0.960 115.642 114.554 0.213 0.000 2.933 222 T HA 0.449 4.836 4.350 0.061 0.000 0.306 222 T C 0.537 175.245 174.700 0.014 0.000 1.045 222 T CA 1.075 63.185 62.100 0.017 0.000 1.143 222 T CB 0.499 69.335 68.868 -0.052 0.000 1.003 222 T HN 0.920 nan 8.240 nan 0.000 0.540 223 S N 1.112 116.796 115.700 -0.027 0.000 2.542 223 S HA 0.285 4.792 4.470 0.061 0.000 0.293 223 S C -0.150 174.378 174.600 -0.122 0.000 1.089 223 S CA -0.893 57.271 58.200 -0.061 0.000 0.961 223 S CB 1.700 64.832 63.200 -0.113 0.000 1.062 223 S HN 0.776 nan 8.310 nan 0.000 0.483 224 D N 2.385 122.713 120.400 -0.119 0.000 2.767 224 D HA 0.136 4.813 4.640 0.061 0.000 0.231 224 D C 0.194 176.403 176.300 -0.151 0.000 1.105 224 D CA -0.182 53.749 54.000 -0.116 0.000 1.024 224 D CB -0.361 40.389 40.800 -0.082 0.000 1.123 224 D HN 0.488 nan 8.370 nan 0.000 0.470 225 R N -0.065 120.314 120.500 -0.202 0.000 2.626 225 R HA 0.528 4.905 4.340 0.061 0.000 0.274 225 R C -0.676 175.526 176.300 -0.162 0.000 1.031 225 R CA -0.959 54.982 56.100 -0.265 0.000 0.898 225 R CB 0.977 30.964 30.300 -0.522 0.000 1.222 225 R HN -0.188 nan 8.270 nan 0.000 0.455 226 E N 1.137 121.279 120.200 -0.096 0.000 2.404 226 E HA 0.146 4.532 4.350 0.061 0.000 0.261 226 E C -0.435 176.211 176.600 0.076 0.000 1.074 226 E CA 0.259 56.660 56.400 0.001 0.000 0.917 226 E CB 0.975 30.688 29.700 0.020 0.000 0.965 226 E HN 0.533 nan 8.360 nan 0.000 0.433 227 S N 1.613 117.345 115.700 0.054 0.000 2.558 227 S HA 0.101 4.607 4.470 0.061 0.000 0.288 227 S C 0.205 174.754 174.600 -0.085 0.000 1.318 227 S CA -0.031 58.124 58.200 -0.075 0.000 1.056 227 S CB 0.119 63.156 63.200 -0.272 0.000 0.853 227 S HN 0.301 nan 8.310 nan 0.000 0.505 228 I N 2.779 123.270 120.570 -0.132 0.000 2.378 228 I HA 0.360 4.567 4.170 0.061 0.000 0.291 228 I C -0.936 175.136 176.117 -0.075 0.000 0.992 228 I CA -0.390 60.917 61.300 0.011 0.000 1.154 228 I CB 0.996 39.055 38.000 0.098 0.000 1.315 228 I HN 0.461 nan 8.210 nan 0.000 0.448 229 F N 7.209 127.251 119.950 0.152 0.000 2.410 229 F HA 0.545 5.108 4.527 0.061 0.000 0.349 229 F C 0.011 175.945 175.800 0.222 0.000 1.117 229 F CA -0.431 57.632 58.000 0.105 0.000 1.104 229 F CB 0.922 39.945 39.000 0.039 0.000 1.122 229 F HN 0.288 nan 8.300 nan 0.000 0.483 230 F N 0.856 120.905 119.950 0.165 0.000 2.715 230 F HA 0.519 5.082 4.527 0.060 0.000 0.318 230 F C -1.592 174.290 175.800 0.137 0.000 1.141 230 F CA -1.307 56.772 58.000 0.132 0.000 0.950 230 F CB 1.429 40.490 39.000 0.102 0.000 1.374 230 F HN 0.299 nan 8.300 nan 0.000 0.477 231 N N 0.538 119.402 118.700 0.274 0.000 2.372 231 N HA 0.186 4.963 4.740 0.061 0.000 0.285 231 N C 0.476 176.198 175.510 0.353 0.000 1.008 231 N CA 0.252 53.409 53.050 0.178 0.000 0.880 231 N CB 2.201 40.788 38.487 0.167 0.000 1.239 231 N HN 0.920 nan 8.380 nan 0.000 0.484 232 S N 2.844 118.745 115.700 0.334 0.000 2.382 232 S HA -0.218 4.289 4.470 0.061 0.000 0.228 232 S C 1.715 176.475 174.600 0.266 0.000 1.027 232 S CA 1.339 59.794 58.200 0.425 0.000 0.991 232 S CB -0.557 62.894 63.200 0.418 0.000 0.823 232 S HN 0.807 nan 8.310 nan 0.000 0.469 233 H N 2.522 121.647 119.070 0.091 0.000 2.293 233 H HA 0.003 4.596 4.556 0.060 0.000 0.300 233 H C 2.086 177.443 175.328 0.048 0.000 1.082 233 H CA 2.221 58.261 56.048 -0.014 0.000 1.308 233 H CB -0.434 29.249 29.762 -0.130 0.000 1.375 233 H HN 0.363 nan 8.280 nan 0.000 0.495 234 N N 0.166 118.942 118.700 0.127 0.000 2.069 234 N HA -0.160 4.617 4.740 0.061 0.000 0.191 234 N C 2.199 177.742 175.510 0.054 0.000 1.031 234 N CA 1.364 54.461 53.050 0.078 0.000 0.852 234 N CB -0.827 37.744 38.487 0.139 0.000 1.018 234 N HN 0.223 nan 8.380 nan 0.000 0.423 235 V N 0.708 120.699 119.914 0.128 0.000 2.324 235 V HA -0.179 3.977 4.120 0.061 0.000 0.250 235 V C 1.749 177.862 176.094 0.032 0.000 1.060 235 V CA 1.671 64.028 62.300 0.094 0.000 1.042 235 V CB -0.399 31.509 31.823 0.142 0.000 0.650 235 V HN 0.295 nan 8.190 nan 0.000 0.450 236 S N -1.589 114.118 115.700 0.011 0.000 2.577 236 S HA 0.156 4.663 4.470 0.061 0.000 0.219 236 S C 0.618 175.172 174.600 -0.077 0.000 0.962 236 S CA -0.169 58.017 58.200 -0.022 0.000 0.921 236 S CB -0.118 63.079 63.200 -0.005 0.000 0.789 236 S HN 0.530 nan 8.310 nan 0.000 0.497 237 K N 2.557 122.891 120.400 -0.109 0.000 2.414 237 K HA 0.053 4.410 4.320 0.061 0.000 0.272 237 K C -1.676 174.893 176.600 -0.053 0.000 0.993 237 K CA -1.339 54.880 56.287 -0.114 0.000 0.964 237 K CB 0.279 32.711 32.500 -0.113 0.000 0.925 237 K HN -0.045 nan 8.250 nan 0.000 0.487 238 P HA -0.246 nan 4.420 nan 0.000 0.223 238 P C -0.030 177.259 177.300 -0.017 0.000 1.144 238 P CA 1.041 64.129 63.100 -0.020 0.000 0.783 238 P CB -0.051 31.643 31.700 -0.011 0.000 0.771 243 V N 1.064 120.970 119.914 -0.013 0.000 2.720 243 V HA -0.072 4.085 4.120 0.061 0.000 0.256 243 V C 2.070 178.143 176.094 -0.035 0.000 1.082 243 V CA 2.141 64.426 62.300 -0.025 0.000 1.101 243 V CB -0.576 31.237 31.823 -0.018 0.000 0.693 243 V HN 0.794 nan 8.190 nan 0.000 0.479 244 L N 0.868 122.081 121.223 -0.017 0.000 2.127 244 L HA -0.106 4.271 4.340 0.061 0.000 0.211 244 L C 2.415 179.246 176.870 -0.065 0.000 1.089 244 L CA 2.678 57.508 54.840 -0.016 0.000 0.757 244 L CB -0.684 41.368 42.059 -0.010 0.000 0.899 244 L HN 0.684 nan 8.230 nan 0.000 0.434 245 T N -5.108 109.408 114.554 -0.063 0.000 3.085 245 T HA 0.120 4.507 4.350 0.061 0.000 0.264 245 T C 0.669 175.316 174.700 -0.089 0.000 1.019 245 T CA -0.409 61.646 62.100 -0.075 0.000 0.910 245 T CB -0.160 68.681 68.868 -0.045 0.000 1.059 245 T HN 0.192 nan 8.240 nan 0.000 0.542 246 E N 1.821 121.965 120.200 -0.093 0.000 2.052 246 E HA 0.289 4.676 4.350 0.061 0.000 0.283 246 E C -0.657 175.862 176.600 -0.136 0.000 1.071 246 E CA -0.719 55.625 56.400 -0.094 0.000 0.851 246 E CB 0.486 30.142 29.700 -0.073 0.000 1.066 246 E HN 0.260 nan 8.360 nan 0.000 0.396 247 L N 5.876 127.011 121.223 -0.146 0.000 2.584 247 L HA -0.069 4.308 4.340 0.061 0.000 0.272 247 L C 0.758 177.529 176.870 -0.165 0.000 1.195 247 L CA 0.718 55.446 54.840 -0.186 0.000 0.920 247 L CB 0.449 42.387 42.059 -0.201 0.000 1.173 247 L HN 0.626 nan 8.230 nan 0.000 0.489 248 D N 4.291 124.585 120.400 -0.177 0.000 2.097 248 D HA -0.084 4.593 4.640 0.061 0.000 0.197 248 D C 0.170 176.392 176.300 -0.131 0.000 0.984 248 D CA 1.469 55.385 54.000 -0.139 0.000 0.826 248 D CB 0.186 40.906 40.800 -0.134 0.000 0.973 248 D HN 0.695 nan 8.370 nan 0.000 0.460 249 K N -0.582 119.723 120.400 -0.159 0.000 2.597 249 K HA 0.410 4.767 4.320 0.061 0.000 0.282 249 K C -1.098 175.369 176.600 -0.223 0.000 0.975 249 K CA -0.745 55.447 56.287 -0.159 0.000 0.867 249 K CB 1.193 33.624 32.500 -0.115 0.000 1.465 249 K HN -0.233 nan 8.250 nan 0.000 0.417 250 I N 2.202 122.613 120.570 -0.267 0.000 2.587 250 I HA 0.021 4.227 4.170 0.061 0.000 0.284 250 I C -0.177 175.817 176.117 -0.204 0.000 1.134 250 I CA 0.544 61.625 61.300 -0.364 0.000 1.410 250 I CB 0.338 38.115 38.000 -0.371 0.000 1.392 250 I HN 0.512 nan 8.210 nan 0.000 0.545 251 E N 4.300 124.392 120.200 -0.180 0.000 2.238 251 E HA 0.585 4.972 4.350 0.061 0.000 0.267 251 E C 0.500 177.076 176.600 -0.041 0.000 0.887 251 E CA -0.435 55.913 56.400 -0.086 0.000 0.769 251 E CB 1.944 31.603 29.700 -0.069 0.000 1.187 251 E HN 0.763 nan 8.360 nan 0.000 0.416 252 G N 1.076 109.873 108.800 -0.005 0.000 2.583 252 G HA2 -0.312 3.685 3.960 0.061 0.000 0.292 252 G HA3 -0.312 3.685 3.960 0.061 0.000 0.292 252 G C -0.135 174.801 174.900 0.061 0.000 1.203 252 G CA -0.097 45.018 45.100 0.025 0.000 0.987 252 G HN 0.466 nan 8.290 nan 0.000 0.554 253 V N 0.953 120.912 119.914 0.074 0.000 2.488 253 V HA 0.508 4.665 4.120 0.061 0.000 0.277 253 V C 0.031 176.251 176.094 0.210 0.000 1.046 253 V CA 0.576 62.939 62.300 0.105 0.000 0.986 253 V CB 0.965 32.824 31.823 0.058 0.000 0.989 253 V HN 0.738 nan 8.190 nan 0.000 0.475 254 F N 4.719 124.668 119.950 -0.001 0.000 2.810 254 F HA 0.531 5.096 4.527 0.062 0.000 0.373 254 F C -0.007 175.800 175.800 0.013 0.000 1.174 254 F CA -0.311 57.695 58.000 0.010 0.000 1.141 254 F CB 0.599 39.603 39.000 0.006 0.000 1.420 254 F HN 0.463 nan 8.300 nan 0.000 0.518 255 E N 3.231 123.332 120.200 -0.166 0.000 2.416 255 E HA 0.444 4.831 4.350 0.061 0.000 0.273 255 E C -0.766 175.696 176.600 -0.230 0.000 0.935 255 E CA -1.097 55.179 56.400 -0.207 0.000 0.784 255 E CB 1.753 31.388 29.700 -0.109 0.000 1.301 255 E HN 0.426 nan 8.360 nan 0.000 0.454 256 R N 1.227 121.595 120.500 -0.220 0.000 2.641 256 R HA 0.380 4.757 4.340 0.061 0.000 0.269 256 R C -1.958 174.162 176.300 -0.300 0.000 1.074 256 R CA -1.803 54.141 56.100 -0.260 0.000 1.133 256 R CB -0.893 29.295 30.300 -0.186 0.000 1.029 256 R HN 0.324 nan 8.270 nan 0.000 0.488 257 P HA 0.063 nan 4.420 nan 0.000 0.274 257 P C -0.437 176.869 177.300 0.009 0.000 1.246 257 P CA -0.410 62.555 63.100 -0.224 0.000 0.795 257 P CB 0.615 32.126 31.700 -0.316 0.000 1.006 258 S N 0.071 115.936 115.700 0.275 0.000 2.475 258 S HA 0.118 4.625 4.470 0.061 0.000 0.281 258 S C 0.941 175.535 174.600 -0.009 0.000 1.198 258 S CA -0.338 57.906 58.200 0.072 0.000 1.063 258 S CB 0.036 63.270 63.200 0.057 0.000 0.972 258 S HN 0.328 nan 8.310 nan 0.000 0.486 259 D N 3.103 123.509 120.400 0.010 0.000 2.178 259 D HA -0.134 4.543 4.640 0.061 0.000 0.201 259 D C 1.757 178.061 176.300 0.007 0.000 0.980 259 D CA 1.563 55.591 54.000 0.047 0.000 0.842 259 D CB 0.059 40.922 40.800 0.105 0.000 0.948 259 D HN 0.875 nan 8.370 nan 0.000 0.472 260 E N -0.621 119.567 120.200 -0.020 0.000 2.110 260 E HA -0.148 4.239 4.350 0.061 0.000 0.193 260 E C 1.815 178.350 176.600 -0.107 0.000 0.988 260 E CA 0.893 57.270 56.400 -0.039 0.000 0.804 260 E CB 0.180 29.863 29.700 -0.029 0.000 0.745 260 E HN 0.138 nan 8.360 nan 0.000 0.458 261 V N 0.961 120.755 119.914 -0.200 0.000 2.407 261 V HA -0.206 3.950 4.120 0.061 0.000 0.245 261 V C 2.338 178.263 176.094 -0.281 0.000 1.041 261 V CA 1.418 63.528 62.300 -0.317 0.000 1.040 261 V CB -0.352 31.031 31.823 -0.733 0.000 0.671 261 V HN 0.326 nan 8.190 nan 0.000 0.455 262 I N -0.400 120.002 120.570 -0.281 0.000 2.163 262 I HA -0.268 3.939 4.170 0.061 0.000 0.243 262 I C 2.818 178.694 176.117 -0.402 0.000 1.085 262 I CA 1.655 62.771 61.300 -0.306 0.000 1.347 262 I CB -0.477 37.352 38.000 -0.285 0.000 1.044 262 I HN 0.201 nan 8.210 nan 0.000 0.408 263 R N 0.515 120.799 120.500 -0.361 0.000 2.112 263 R HA -0.205 4.172 4.340 0.061 0.000 0.242 263 R C 2.283 178.513 176.300 -0.116 0.000 1.137 263 R CA 1.670 57.631 56.100 -0.231 0.000 0.944 263 R CB -0.211 30.082 30.300 -0.011 0.000 0.857 263 R HN 0.353 nan 8.270 nan 0.000 0.435 264 E N 0.403 120.551 120.200 -0.087 0.000 2.158 264 E HA -0.132 4.254 4.350 0.061 0.000 0.191 264 E C 1.957 178.538 176.600 -0.033 0.000 0.982 264 E CA 0.479 56.857 56.400 -0.037 0.000 0.823 264 E CB -0.246 29.437 29.700 -0.028 0.000 0.766 264 E HN 0.146 nan 8.360 nan 0.000 0.468 265 L N 1.153 122.334 121.223 -0.070 0.000 1.989 265 L HA -0.171 4.206 4.340 0.061 0.000 0.211 265 L C 2.451 179.322 176.870 0.001 0.000 1.071 265 L CA 2.000 56.814 54.840 -0.042 0.000 0.749 265 L CB -1.005 41.012 42.059 -0.071 0.000 0.890 265 L HN 0.025 nan 8.230 nan 0.000 0.431 266 S N -0.801 114.889 115.700 -0.015 0.000 2.353 266 S HA -0.294 4.213 4.470 0.061 0.000 0.222 266 S C 2.311 176.991 174.600 0.135 0.000 1.035 266 S CA 1.734 60.001 58.200 0.113 0.000 1.025 266 S CB -0.388 62.786 63.200 -0.044 0.000 0.902 266 S HN 0.530 nan 8.310 nan 0.000 0.440 267 R N 0.385 120.919 120.500 0.058 0.000 2.080 267 R HA -0.084 4.293 4.340 0.061 0.000 0.236 267 R C 2.502 178.816 176.300 0.023 0.000 1.137 267 R CA 1.544 57.678 56.100 0.055 0.000 0.943 267 R CB -0.741 29.585 30.300 0.043 0.000 0.846 267 R HN 0.491 nan 8.270 nan 0.000 0.431 268 A N 0.731 123.552 122.820 0.001 0.000 1.940 268 A HA -0.156 4.200 4.320 0.061 0.000 0.219 268 A C 2.173 179.710 177.584 -0.078 0.000 1.176 268 A CA 1.295 53.304 52.037 -0.046 0.000 0.631 268 A CB -0.548 18.432 19.000 -0.034 0.000 0.814 268 A HN 0.334 nan 8.150 nan 0.000 0.446 269 L N -1.091 120.090 121.223 -0.070 0.000 1.994 269 L HA -0.213 4.163 4.340 0.061 0.000 0.208 269 L C 2.893 179.644 176.870 -0.197 0.000 1.071 269 L CA 1.704 56.441 54.840 -0.171 0.000 0.745 269 L CB -0.498 41.401 42.059 -0.267 0.000 0.892 269 L HN 0.347 nan 8.230 nan 0.000 0.431 270 R N -0.425 120.015 120.500 -0.101 0.000 2.105 270 R HA -0.202 4.175 4.340 0.061 0.000 0.239 270 R C 2.304 178.585 176.300 -0.032 0.000 1.135 270 R CA 1.467 57.547 56.100 -0.033 0.000 0.967 270 R CB -0.329 30.035 30.300 0.107 0.000 0.861 270 R HN 0.544 nan 8.270 nan 0.000 0.442 271 Q N -0.119 119.659 119.800 -0.038 0.000 2.049 271 Q HA -0.049 4.328 4.340 0.061 0.000 0.198 271 Q C 2.252 178.207 176.000 -0.075 0.000 0.971 271 Q CA 1.342 57.117 55.803 -0.046 0.000 0.833 271 Q CB -0.096 28.608 28.738 -0.056 0.000 0.896 271 Q HN 0.346 nan 8.270 nan 0.000 0.434 272 A N 0.541 123.296 122.820 -0.107 0.000 1.933 272 A HA -0.110 4.247 4.320 0.061 0.000 0.218 272 A C 1.862 179.393 177.584 -0.088 0.000 1.175 272 A CA 1.173 53.143 52.037 -0.113 0.000 0.628 272 A CB -0.213 18.709 19.000 -0.131 0.000 0.814 272 A HN 0.293 nan 8.150 nan 0.000 0.444 273 L N -2.649 118.516 121.223 -0.096 0.000 2.672 273 L HA 0.269 4.646 4.340 0.061 0.000 0.236 273 L C 1.580 178.423 176.870 -0.045 0.000 1.092 273 L CA 0.500 55.291 54.840 -0.083 0.000 0.887 273 L CB 0.266 42.245 42.059 -0.134 0.000 1.168 273 L HN 0.537 nan 8.230 nan 0.000 0.502 274 G N 1.276 110.056 108.800 -0.034 0.000 2.179 274 G HA2 -0.274 3.723 3.960 0.061 0.000 0.257 274 G HA3 -0.274 3.723 3.960 0.061 0.000 0.257 274 G C 0.194 175.111 174.900 0.029 0.000 1.010 274 G CA 0.544 45.650 45.100 0.010 0.000 0.736 274 G HN 0.171 nan 8.290 nan 0.000 0.513 275 V N 0.620 120.519 119.914 -0.024 0.000 2.732 275 V HA 0.680 4.837 4.120 0.061 0.000 0.297 275 V C 1.364 177.527 176.094 0.115 0.000 1.060 275 V CA 1.191 63.485 62.300 -0.011 0.000 1.038 275 V CB 1.775 33.470 31.823 -0.213 0.000 1.003 275 V HN 1.095 nan 8.190 nan 0.000 0.481 276 S N 4.793 120.620 115.700 0.211 0.000 2.653 276 S HA 0.370 4.877 4.470 0.061 0.000 0.259 276 S C -0.026 174.708 174.600 0.224 0.000 1.076 276 S CA -0.287 58.051 58.200 0.230 0.000 1.051 276 S CB 0.097 63.388 63.200 0.153 0.000 0.994 276 S HN 0.456 nan 8.310 nan 0.000 0.552 277 L N 3.222 124.597 121.223 0.254 0.000 2.324 277 L HA 0.747 5.124 4.340 0.061 0.000 0.274 277 L C -1.026 176.087 176.870 0.405 0.000 1.012 277 L CA -0.819 54.124 54.840 0.173 0.000 0.859 277 L CB 0.941 42.847 42.059 -0.256 0.000 1.224 277 L HN 0.531 nan 8.230 nan 0.000 0.429 278 F N 0.407 120.467 119.950 0.183 0.000 2.773 278 F HA 0.912 5.469 4.527 0.051 0.000 0.314 278 F C -0.408 175.423 175.800 0.050 0.000 1.160 278 F CA -0.959 57.105 58.000 0.106 0.000 0.920 278 F CB 1.411 40.451 39.000 0.066 0.000 1.323 278 F HN 0.242 nan 8.300 nan 0.000 0.457 279 G N 0.841 109.644 108.800 0.005 0.000 2.563 279 G HA2 0.730 4.727 3.960 0.061 0.000 0.302 279 G HA3 0.730 4.727 3.960 0.061 0.000 0.302 279 G C -1.929 172.953 174.900 -0.029 0.000 1.301 279 G CA -1.133 43.837 45.100 -0.217 0.000 0.965 279 G HN 0.809 nan 8.290 nan 0.000 0.480 280 I N 0.875 121.372 120.570 -0.123 0.000 2.498 280 I HA 0.314 4.521 4.170 0.061 0.000 0.290 280 I C -1.295 174.761 176.117 -0.101 0.000 1.032 280 I CA -1.002 60.282 61.300 -0.027 0.000 1.073 280 I CB 2.518 40.535 38.000 0.028 0.000 1.251 280 I HN 0.182 nan 8.210 nan 0.000 0.426 281 D N 7.303 127.672 120.400 -0.052 0.000 2.329 281 D HA 0.530 5.207 4.640 0.061 0.000 0.232 281 D C -0.320 175.959 176.300 -0.034 0.000 1.088 281 D CA 0.041 54.009 54.000 -0.054 0.000 0.835 281 D CB 1.804 42.588 40.800 -0.027 0.000 1.078 281 D HN 0.307 nan 8.370 nan 0.000 0.495 282 I N 3.288 123.859 120.570 0.002 0.000 2.474 282 I HA 0.453 4.660 4.170 0.061 0.000 0.294 282 I C 0.324 176.480 176.117 0.065 0.000 1.005 282 I CA -1.054 60.270 61.300 0.041 0.000 1.113 282 I CB 1.625 39.687 38.000 0.103 0.000 1.289 282 I HN 0.214 nan 8.210 nan 0.000 0.436 283 I N 3.332 123.888 120.570 -0.022 0.000 2.846 283 I HA 0.570 4.776 4.170 0.061 0.000 0.307 283 I C -0.985 175.123 176.117 -0.015 0.000 1.053 283 I CA -0.990 60.282 61.300 -0.045 0.000 1.050 283 I CB 2.387 40.148 38.000 -0.398 0.000 1.239 283 I HN 0.228 nan 8.210 nan 0.000 0.439 284 I N 3.157 123.751 120.570 0.040 0.000 2.297 284 I HA 0.206 4.413 4.170 0.061 0.000 0.291 284 I C 0.227 176.360 176.117 0.026 0.000 1.033 284 I CA -0.195 61.075 61.300 -0.050 0.000 1.253 284 I CB 0.296 38.258 38.000 -0.063 0.000 1.396 284 I HN 0.775 nan 8.210 nan 0.000 0.476 285 N N 4.880 123.573 118.700 -0.012 0.000 2.414 285 N HA -0.090 4.686 4.740 0.061 0.000 0.268 285 N C 1.172 176.700 175.510 0.031 0.000 1.286 285 N CA 0.082 53.137 53.050 0.009 0.000 0.896 285 N CB 0.325 38.808 38.487 -0.006 0.000 1.093 285 N HN 0.699 nan 8.380 nan 0.000 0.480 286 N N 2.370 121.100 118.700 0.051 0.000 2.521 286 N HA -0.084 4.693 4.740 0.061 0.000 0.188 286 N C 0.533 176.066 175.510 0.039 0.000 1.146 286 N CA -0.033 53.050 53.050 0.055 0.000 0.893 286 N CB 0.345 38.863 38.487 0.052 0.000 0.975 286 N HN 0.566 nan 8.380 nan 0.000 0.451 287 Q N -0.322 119.497 119.800 0.032 0.000 2.324 287 Q HA 0.071 4.448 4.340 0.061 0.000 0.207 287 Q C 1.251 177.266 176.000 0.025 0.000 0.928 287 Q CA 1.045 56.866 55.803 0.030 0.000 0.890 287 Q CB 0.149 28.906 28.738 0.032 0.000 1.001 287 Q HN 0.329 nan 8.270 nan 0.000 0.517 288 T N -1.367 113.200 114.554 0.021 0.000 2.971 288 T HA 0.250 4.637 4.350 0.061 0.000 0.252 288 T C 0.976 175.685 174.700 0.014 0.000 1.022 288 T CA 0.831 62.942 62.100 0.018 0.000 0.980 288 T CB 0.234 69.112 68.868 0.017 0.000 1.044 288 T HN 0.486 nan 8.240 nan 0.000 0.501 289 G N 1.789 110.594 108.800 0.008 0.000 2.189 289 G HA2 -0.266 3.731 3.960 0.061 0.000 0.267 289 G HA3 -0.266 3.731 3.960 0.061 0.000 0.267 289 G C 0.045 174.923 174.900 -0.037 0.000 0.975 289 G CA 0.388 45.481 45.100 -0.011 0.000 0.644 289 G HN 0.555 nan 8.290 nan 0.000 0.537 290 Q N 0.036 119.831 119.800 -0.008 0.000 2.394 290 Q HA 0.431 4.808 4.340 0.061 0.000 0.248 290 Q C 0.096 176.080 176.000 -0.025 0.000 0.992 290 Q CA -0.434 55.384 55.803 0.025 0.000 0.888 290 Q CB 0.388 29.152 28.738 0.043 0.000 1.257 290 Q HN 0.637 nan 8.270 nan 0.000 0.462 291 H N 0.052 119.110 119.070 -0.019 0.000 2.803 291 H HA 0.378 4.972 4.556 0.063 0.000 0.330 291 H C -0.663 174.644 175.328 -0.035 0.000 1.057 291 H CA 0.135 56.166 56.048 -0.028 0.000 1.458 291 H CB 0.735 30.473 29.762 -0.041 0.000 1.470 291 H HN 0.592 nan 8.280 nan 0.000 0.560 292 A N 3.210 126.055 122.820 0.042 0.000 2.356 292 A HA 0.504 4.861 4.320 0.061 0.000 0.310 292 A C -0.874 176.682 177.584 -0.047 0.000 1.075 292 A CA -0.776 51.251 52.037 -0.017 0.000 0.746 292 A CB 1.046 20.010 19.000 -0.061 0.000 1.221 292 A HN 0.520 nan 8.150 nan 0.000 0.443 293 V N 4.244 124.116 119.914 -0.070 0.000 2.368 293 V HA 0.168 4.325 4.120 0.061 0.000 0.266 293 V C 1.090 177.073 176.094 -0.186 0.000 1.045 293 V CA 0.355 62.597 62.300 -0.097 0.000 0.899 293 V CB 0.337 32.109 31.823 -0.086 0.000 1.006 293 V HN 0.847 nan 8.190 nan 0.000 0.470 294 I N 0.109 120.584 120.570 -0.158 0.000 3.645 294 I HA 0.502 4.708 4.170 0.061 0.000 0.300 294 I C 0.414 176.447 176.117 -0.139 0.000 1.260 294 I CA 0.584 61.769 61.300 -0.191 0.000 1.365 294 I CB 0.429 38.350 38.000 -0.132 0.000 1.077 294 I HN 0.493 nan 8.210 nan 0.000 0.439 295 D N 0.151 120.531 120.400 -0.034 0.000 2.639 295 D HA 0.593 5.270 4.640 0.061 0.000 0.271 295 D C -1.592 174.781 176.300 0.121 0.000 1.254 295 D CA -0.430 53.647 54.000 0.128 0.000 0.810 295 D CB 3.164 44.073 40.800 0.181 0.000 1.351 295 D HN 0.159 nan 8.370 nan 0.000 0.427 296 I N 1.178 121.860 120.570 0.186 0.000 2.680 296 I HA 0.440 4.647 4.170 0.061 0.000 0.291 296 I C -1.879 174.335 176.117 0.161 0.000 1.244 296 I CA -0.492 60.901 61.300 0.156 0.000 1.042 296 I CB 1.449 39.532 38.000 0.138 0.000 1.277 296 I HN 0.196 nan 8.210 nan 0.000 0.423 297 N N 6.448 125.254 118.700 0.176 0.000 2.410 297 N HA 0.503 5.280 4.740 0.061 0.000 0.287 297 N C -0.754 174.888 175.510 0.220 0.000 1.044 297 N CA -0.545 52.616 53.050 0.185 0.000 0.881 297 N CB 2.384 40.975 38.487 0.174 0.000 1.405 297 N HN 0.656 nan 8.380 nan 0.000 0.490 298 A N 2.042 124.990 122.820 0.213 0.000 2.488 298 A HA 0.258 4.615 4.320 0.061 0.000 0.249 298 A C 0.346 178.139 177.584 0.349 0.000 1.083 298 A CA 0.006 52.200 52.037 0.262 0.000 0.768 298 A CB -0.337 18.776 19.000 0.189 0.000 1.017 298 A HN 0.661 nan 8.150 nan 0.000 0.496 299 F N 2.361 122.427 119.950 0.195 0.000 2.635 299 F HA -0.126 4.445 4.527 0.073 0.000 0.228 299 F C -1.990 173.886 175.800 0.127 0.000 1.029 299 F CA 0.216 58.343 58.000 0.210 0.000 0.907 299 F CB -1.410 37.683 39.000 0.154 0.000 0.893 299 F HN 0.521 nan 8.300 nan 0.000 0.845 300 P HA 0.256 nan 4.420 nan 0.000 0.289 300 P C 0.982 178.266 177.300 -0.028 0.000 1.299 300 P CA 0.548 63.649 63.100 0.002 0.000 0.766 300 P CB 0.532 32.174 31.700 -0.097 0.000 1.226 301 G N -1.779 106.986 108.800 -0.058 0.000 2.534 301 G HA2 -0.163 3.834 3.960 0.061 0.000 0.217 301 G HA3 -0.163 3.834 3.960 0.061 0.000 0.217 301 G C -0.122 174.727 174.900 -0.085 0.000 1.128 301 G CA -0.032 45.043 45.100 -0.041 0.000 0.784 301 G HN 0.499 nan 8.290 nan 0.000 0.542 302 Y N 0.256 120.362 120.300 -0.324 0.000 3.078 302 Y HA -0.174 4.413 4.550 0.061 0.000 0.202 302 Y C -0.035 175.475 175.900 -0.651 0.000 1.322 302 Y CA 0.280 57.895 58.100 -0.808 0.000 1.118 302 Y CB -2.252 35.461 38.460 -1.245 0.000 1.343 302 Y HN 0.322 nan 8.280 nan 0.000 0.499 303 E N -0.005 119.992 120.200 -0.338 0.000 2.229 303 E HA 0.562 4.949 4.350 0.061 0.000 0.283 303 E C 1.222 177.722 176.600 -0.167 0.000 1.030 303 E CA 0.351 56.666 56.400 -0.141 0.000 0.836 303 E CB 1.327 31.046 29.700 0.031 0.000 1.068 303 E HN 0.447 nan 8.360 nan 0.000 0.401 304 G N 1.954 110.681 108.800 -0.121 0.000 3.211 304 G HA2 -0.274 3.723 3.960 0.061 0.000 0.206 304 G HA3 -0.274 3.723 3.960 0.061 0.000 0.206 304 G C 0.022 174.849 174.900 -0.120 0.000 1.418 304 G CA -0.206 44.828 45.100 -0.110 0.000 0.958 304 G HN 0.483 nan 8.290 nan 0.000 0.567 305 V N 2.469 122.268 119.914 -0.192 0.000 2.498 305 V HA 0.600 4.757 4.120 0.061 0.000 0.279 305 V C 1.140 177.206 176.094 -0.047 0.000 1.048 305 V CA 0.443 62.636 62.300 -0.178 0.000 0.967 305 V CB 1.434 33.034 31.823 -0.371 0.000 0.988 305 V HN 0.860 nan 8.190 nan 0.000 0.473 306 S N 3.924 119.617 115.700 -0.011 0.000 2.549 306 S HA 0.128 4.635 4.470 0.061 0.000 0.283 306 S C 0.701 175.328 174.600 0.044 0.000 1.320 306 S CA 0.130 58.336 58.200 0.010 0.000 1.058 306 S CB -0.259 62.947 63.200 0.010 0.000 0.882 306 S HN 0.945 nan 8.310 nan 0.000 0.498 307 E N 1.938 122.160 120.200 0.037 0.000 2.637 307 E HA -0.248 4.138 4.350 0.061 0.000 0.265 307 E C 0.016 176.686 176.600 0.117 0.000 1.073 307 E CA 0.651 57.084 56.400 0.055 0.000 0.778 307 E CB -1.969 27.756 29.700 0.041 0.000 1.362 307 E HN 0.734 nan 8.360 nan 0.000 0.413 308 F N 0.565 120.500 119.950 -0.024 0.000 2.075 308 F HA -0.151 4.413 4.527 0.062 0.000 0.297 308 F C 1.771 177.649 175.800 0.129 0.000 1.113 308 F CA 1.681 59.674 58.000 -0.013 0.000 1.218 308 F CB -0.183 38.790 39.000 -0.046 0.000 0.984 308 F HN 0.087 nan 8.300 nan 0.000 0.472 309 F N 1.056 120.852 119.950 -0.257 0.000 2.091 309 F HA -0.205 4.358 4.527 0.060 0.000 0.299 309 F C 2.685 178.444 175.800 -0.070 0.000 1.103 309 F CA 1.752 59.627 58.000 -0.208 0.000 1.228 309 F CB -1.764 37.281 39.000 0.075 0.000 0.984 309 F HN -0.023 nan 8.300 nan 0.000 0.477 310 T N -0.251 114.394 114.554 0.153 0.000 2.622 310 T HA -0.198 4.189 4.350 0.061 0.000 0.266 310 T C 1.585 176.305 174.700 0.032 0.000 1.047 310 T CA 1.815 63.964 62.100 0.082 0.000 1.159 310 T CB -0.419 68.484 68.868 0.058 0.000 0.863 310 T HN 0.099 nan 8.240 nan 0.000 0.422 311 D N 0.723 121.120 120.400 -0.006 0.000 2.123 311 D HA -0.065 4.612 4.640 0.061 0.000 0.196 311 D C 1.980 178.245 176.300 -0.059 0.000 0.992 311 D CA 0.644 54.632 54.000 -0.020 0.000 0.833 311 D CB -0.439 40.360 40.800 -0.003 0.000 0.954 311 D HN 0.170 nan 8.370 nan 0.000 0.455 312 L N 0.405 121.490 121.223 -0.230 0.000 2.072 312 L HA -0.017 4.359 4.340 0.061 0.000 0.205 312 L C 2.101 178.995 176.870 0.040 0.000 1.079 312 L CA 1.181 55.852 54.840 -0.282 0.000 0.752 312 L CB -0.521 40.957 42.059 -0.967 0.000 0.906 312 L HN 0.052 nan 8.230 nan 0.000 0.436 313 L N -0.422 120.903 121.223 0.171 0.000 1.994 313 L HA -0.290 4.087 4.340 0.061 0.000 0.208 313 L C 2.236 179.150 176.870 0.074 0.000 1.071 313 L CA 2.158 57.096 54.840 0.162 0.000 0.745 313 L CB -0.487 41.618 42.059 0.078 0.000 0.892 313 L HN 0.479 nan 8.230 nan 0.000 0.431 314 N N -1.443 117.293 118.700 0.061 0.000 2.091 314 N HA -0.318 4.459 4.740 0.061 0.000 0.193 314 N C 1.851 177.413 175.510 0.087 0.000 1.021 314 N CA 1.494 54.578 53.050 0.056 0.000 0.862 314 N CB -0.307 38.211 38.487 0.052 0.000 1.018 314 N HN 0.489 nan 8.380 nan 0.000 0.429 315 H N 0.994 120.065 119.070 0.001 0.000 2.357 315 H HA -0.024 4.551 4.556 0.033 0.000 0.301 315 H C 2.212 177.553 175.328 0.022 0.000 1.082 315 H CA 1.061 57.113 56.048 0.007 0.000 1.342 315 H CB 0.078 29.831 29.762 -0.014 0.000 1.389 315 H HN 0.171 nan 8.280 nan 0.000 0.511 316 I N 1.052 121.571 120.570 -0.086 0.000 2.163 316 I HA -0.280 3.927 4.170 0.061 0.000 0.243 316 I C 2.990 179.053 176.117 -0.090 0.000 1.085 316 I CA 1.163 62.395 61.300 -0.113 0.000 1.347 316 I CB -0.363 37.653 38.000 0.025 0.000 1.044 316 I HN 0.310 nan 8.210 nan 0.000 0.408 317 A N -0.075 122.720 122.820 -0.041 0.000 1.908 317 A HA -0.230 4.127 4.320 0.061 0.000 0.218 317 A C 2.377 179.941 177.584 -0.034 0.000 1.181 317 A CA 2.522 54.542 52.037 -0.028 0.000 0.627 317 A CB -1.138 17.856 19.000 -0.011 0.000 0.818 317 A HN 0.396 nan 8.150 nan 0.000 0.445 318 T N -0.170 114.362 114.554 -0.037 0.000 2.746 318 T HA -0.128 4.259 4.350 0.061 0.000 0.267 318 T C 1.982 176.655 174.700 -0.046 0.000 1.039 318 T CA 2.046 64.133 62.100 -0.020 0.000 1.142 318 T CB -0.595 68.292 68.868 0.032 0.000 0.866 318 T HN 0.625 nan 8.240 nan 0.000 0.444 319 V N -0.121 119.721 119.914 -0.120 0.000 2.591 319 V HA 0.100 4.257 4.120 0.061 0.000 0.249 319 V C 2.259 178.323 176.094 -0.050 0.000 1.053 319 V CA 1.127 63.367 62.300 -0.099 0.000 1.068 319 V CB -1.081 30.629 31.823 -0.188 0.000 0.689 319 V HN 0.402 nan 8.190 nan 0.000 0.462 320 L N 0.301 121.494 121.223 -0.050 0.000 2.201 320 L HA -0.149 4.227 4.340 0.061 0.000 0.212 320 L C 2.914 179.777 176.870 -0.013 0.000 1.105 320 L CA 2.085 56.912 54.840 -0.022 0.000 0.775 320 L CB -0.580 41.468 42.059 -0.019 0.000 0.913 320 L HN 0.490 nan 8.230 nan 0.000 0.440 321 Q N 0.543 120.334 119.800 -0.014 0.000 2.167 321 Q HA -0.052 4.325 4.340 0.061 0.000 0.202 321 Q C 1.298 177.298 176.000 0.000 0.000 0.970 321 Q CA 0.933 56.734 55.803 -0.004 0.000 0.855 321 Q CB 0.017 28.755 28.738 -0.001 0.000 0.911 321 Q HN 0.438 nan 8.270 nan 0.000 0.438 322 G N 0.000 108.800 108.800 0.000 0.000 5.446 322 G HA2 0.000 3.997 3.960 0.061 0.000 0.244 322 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 322 G CA 0.000 45.103 45.100 0.006 0.000 0.502 322 G HN 0.000 nan 8.290 nan 0.000 0.925