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 2viu_1_A DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTLVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGIDcTLID ALLGDPHcDV FQNETWDLFV ERSKAFSNcY PYDVPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVIQNGGSNA cKRGPGSGFF SRLNWLTKSG DATA SEQUENCE STYPVLNVTM PNNDNFDKLY IWGIHHPSTN QEQTSLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGLSS RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEKQT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 0.001 0.000 1.055 9 S CA 0.000 58.200 58.200 0.001 0.000 1.107 9 S CB 0.000 63.200 63.200 0.001 0.000 0.593 10 T N -0.222 114.332 114.554 0.001 0.000 2.838 10 T HA 0.945 5.295 4.350 0.000 0.000 0.292 10 T C -0.651 174.049 174.700 0.001 0.000 1.113 10 T CA -0.362 61.739 62.100 0.001 0.000 1.008 10 T CB 1.556 70.425 68.868 0.001 0.000 1.259 10 T HN 1.367 nan 8.240 nan 0.000 0.520 11 A N 0.285 123.106 122.820 0.001 0.000 2.594 11 A HA 0.845 5.165 4.320 0.000 0.000 0.291 11 A C -0.651 176.933 177.584 0.001 0.000 1.105 11 A CA -0.930 51.108 52.037 0.001 0.000 0.694 11 A CB 1.574 20.574 19.000 0.001 0.000 1.291 11 A HN 0.947 nan 8.150 nan 0.000 0.410 12 T N 1.037 115.591 114.554 0.001 0.000 2.824 12 T HA 0.581 4.931 4.350 0.000 0.000 0.282 12 T C -1.338 173.363 174.700 0.001 0.000 0.993 12 T CA -0.190 61.910 62.100 0.001 0.000 0.967 12 T CB 1.153 70.021 68.868 0.001 0.000 0.960 12 T HN 0.722 nan 8.240 nan 0.000 0.441 13 L N 3.432 124.657 121.223 0.002 0.000 2.372 13 L HA 0.645 4.985 4.340 0.000 0.000 0.274 13 L C -1.167 175.706 176.870 0.004 0.000 0.988 13 L CA -0.394 54.447 54.840 0.003 0.000 0.833 13 L CB 0.650 42.711 42.059 0.003 0.000 1.236 13 L HN 0.795 nan 8.230 nan 0.000 0.410 14 C N 5.137 124.439 119.300 0.003 0.000 2.355 14 C HA 0.621 5.081 4.460 0.000 0.000 0.332 14 C C -0.103 174.892 174.990 0.008 0.000 1.255 14 C CA -1.142 57.879 59.018 0.005 0.000 1.792 14 C CB 1.060 28.800 27.740 0.000 0.000 2.300 14 C HN 0.580 nan 8.230 nan 0.000 0.515 15 L N 2.675 123.907 121.223 0.015 0.000 2.360 15 L HA 0.804 5.144 4.340 0.000 0.000 0.271 15 L C 0.662 177.552 176.870 0.032 0.000 1.057 15 L CA 0.808 55.663 54.840 0.025 0.000 0.803 15 L CB 1.093 43.171 42.059 0.032 0.000 1.207 15 L HN 1.022 nan 8.230 nan 0.000 0.445 16 G N 0.590 109.416 108.800 0.043 0.000 2.554 16 G HA2 0.583 4.543 3.960 0.000 0.000 0.306 16 G HA3 0.583 4.543 3.960 0.000 0.000 0.306 16 G C -1.733 173.230 174.900 0.104 0.000 1.320 16 G CA -0.448 44.673 45.100 0.035 0.000 0.800 16 G HN 0.794 nan 8.290 nan 0.000 0.481 17 H N -2.249 116.852 119.070 0.052 0.000 2.977 17 H HA 0.741 5.297 4.556 0.000 0.000 0.350 17 H C -0.089 175.332 175.328 0.155 0.000 1.238 17 H CA -0.736 55.367 56.048 0.091 0.000 1.124 17 H CB 0.725 30.548 29.762 0.102 0.000 1.866 17 H HN 0.928 nan 8.280 nan 0.000 0.550 18 H N 0.543 119.678 119.070 0.109 0.000 2.597 18 H HA 0.795 5.351 4.556 0.000 0.000 0.370 18 H C -0.833 174.550 175.328 0.091 0.000 1.281 18 H CA -0.712 55.362 56.048 0.043 0.000 1.422 18 H CB 0.925 30.715 29.762 0.048 0.000 1.524 18 H HN 0.872 nan 8.280 nan 0.000 0.607 19 A N 0.901 123.644 122.820 -0.128 0.000 2.606 19 A HA 0.530 4.850 4.320 0.000 0.000 0.293 19 A C -0.897 176.588 177.584 -0.165 0.000 1.082 19 A CA -0.272 51.665 52.037 -0.166 0.000 0.685 19 A CB 1.528 20.487 19.000 -0.069 0.000 1.284 19 A HN 0.971 nan 8.150 nan 0.000 0.408 20 V N -1.114 118.717 119.914 -0.138 0.000 2.769 20 V HA 0.742 4.862 4.120 0.000 0.000 0.312 20 V C -1.960 174.103 176.094 -0.051 0.000 1.061 20 V CA -1.667 60.582 62.300 -0.086 0.000 0.931 20 V CB 1.489 33.263 31.823 -0.082 0.000 1.010 20 V HN 0.690 nan 8.190 nan 0.000 0.433 21 P HA -0.109 nan 4.420 nan 0.000 0.216 21 P C 0.086 177.375 177.300 -0.020 0.000 1.150 21 P CA 1.452 64.539 63.100 -0.022 0.000 0.837 21 P CB -0.018 31.673 31.700 -0.015 0.000 0.786 22 N N -0.053 118.635 118.700 -0.020 0.000 2.504 22 N HA 0.280 5.020 4.740 0.000 0.000 0.280 22 N C -0.106 175.392 175.510 -0.019 0.000 1.052 22 N CA -0.556 52.484 53.050 -0.016 0.000 0.887 22 N CB 1.712 40.192 38.487 -0.010 0.000 1.323 22 N HN -0.128 nan 8.380 nan 0.000 0.509 23 G N 0.600 109.387 108.800 -0.020 0.000 2.532 23 G HA2 0.571 4.531 3.960 0.000 0.000 0.291 23 G HA3 0.571 4.531 3.960 0.000 0.000 0.291 23 G C -0.777 174.117 174.900 -0.011 0.000 1.349 23 G CA -0.302 44.786 45.100 -0.020 0.000 1.038 23 G HN 0.487 nan 8.290 nan 0.000 0.518 24 T N 0.167 114.716 114.554 -0.008 0.000 2.863 24 T HA 0.502 4.852 4.350 0.000 0.000 0.285 24 T C -0.128 174.571 174.700 -0.003 0.000 1.009 24 T CA -0.303 61.795 62.100 -0.003 0.000 0.989 24 T CB 1.547 70.415 68.868 0.000 0.000 1.004 24 T HN 0.267 nan 8.240 nan 0.000 0.455 25 L N 3.092 124.314 121.223 -0.002 0.000 2.326 25 L HA 0.736 5.076 4.340 0.000 0.000 0.278 25 L C 0.059 176.928 176.870 -0.001 0.000 1.092 25 L CA -0.749 54.090 54.840 -0.003 0.000 0.810 25 L CB 1.025 43.083 42.059 -0.003 0.000 1.153 25 L HN 0.477 nan 8.230 nan 0.000 0.439 26 V N 0.045 119.958 119.914 -0.001 0.000 3.078 26 V HA 0.558 4.678 4.120 0.000 0.000 0.311 26 V C -0.680 175.412 176.094 -0.003 0.000 1.138 26 V CA -1.203 61.097 62.300 -0.000 0.000 1.007 26 V CB 2.008 33.832 31.823 0.003 0.000 1.045 26 V HN 0.628 nan 8.190 nan 0.000 0.432 27 K N 1.270 121.668 120.400 -0.004 0.000 2.098 27 K HA 0.773 5.093 4.320 0.000 0.000 0.261 27 K C -0.018 176.580 176.600 -0.005 0.000 0.987 27 K CA -0.043 56.239 56.287 -0.007 0.000 0.916 27 K CB 1.805 34.298 32.500 -0.011 0.000 1.039 27 K HN 1.126 nan 8.250 nan 0.000 0.455 28 T N -2.293 112.258 114.554 -0.006 0.000 2.669 28 T HA 0.322 4.672 4.350 0.000 0.000 0.283 28 T C 1.115 175.811 174.700 -0.006 0.000 1.019 28 T CA -0.890 61.208 62.100 -0.004 0.000 1.039 28 T CB 0.414 69.280 68.868 -0.004 0.000 1.374 28 T HN 0.198 nan 8.240 nan 0.000 0.523 29 I N 1.576 122.143 120.570 -0.005 0.000 2.252 29 I HA -0.066 4.104 4.170 0.000 0.000 0.245 29 I C 2.650 178.764 176.117 -0.006 0.000 1.102 29 I CA 2.297 63.594 61.300 -0.005 0.000 1.385 29 I CB -1.463 36.535 38.000 -0.004 0.000 1.064 29 I HN 0.995 nan 8.210 nan 0.000 0.414 30 T N -3.565 110.986 114.554 -0.005 0.000 3.069 30 T HA 0.167 4.517 4.350 0.000 0.000 0.252 30 T C 0.504 175.201 174.700 -0.005 0.000 1.053 30 T CA -0.175 61.922 62.100 -0.005 0.000 0.964 30 T CB 0.347 69.213 68.868 -0.004 0.000 1.005 30 T HN 0.092 nan 8.240 nan 0.000 0.532 31 D N 0.703 121.100 120.400 -0.006 0.000 2.780 31 D HA 0.246 4.886 4.640 0.000 0.000 0.242 31 D C -0.341 175.955 176.300 -0.007 0.000 1.135 31 D CA -0.341 53.656 54.000 -0.006 0.000 0.859 31 D CB 2.659 43.456 40.800 -0.005 0.000 1.530 31 D HN -0.017 nan 8.370 nan 0.000 0.493 32 D N 1.055 121.451 120.400 -0.007 0.000 2.194 32 D HA -0.042 4.598 4.640 0.000 0.000 0.204 32 D C -0.351 175.944 176.300 -0.008 0.000 0.964 32 D CA 1.310 55.305 54.000 -0.009 0.000 0.846 32 D CB 0.573 41.368 40.800 -0.009 0.000 0.962 32 D HN 0.254 nan 8.370 nan 0.000 0.490 33 Q N 0.117 119.913 119.800 -0.006 0.000 2.263 33 Q HA 0.500 4.840 4.340 0.000 0.000 0.266 33 Q C -1.383 174.614 176.000 -0.004 0.000 1.002 33 Q CA -0.266 55.534 55.803 -0.005 0.000 0.790 33 Q CB 3.000 31.735 28.738 -0.005 0.000 1.272 33 Q HN 0.137 nan 8.270 nan 0.000 0.435 34 I N 0.954 121.522 120.570 -0.004 0.000 2.656 34 I HA 0.354 4.524 4.170 0.000 0.000 0.292 34 I C -1.121 174.994 176.117 -0.004 0.000 1.144 34 I CA -0.626 60.671 61.300 -0.004 0.000 1.038 34 I CB 2.003 40.001 38.000 -0.004 0.000 1.244 34 I HN 0.612 nan 8.210 nan 0.000 0.420 35 E N 6.349 126.547 120.200 -0.004 0.000 2.229 35 E HA 0.461 4.811 4.350 0.000 0.000 0.283 35 E C -1.145 175.451 176.600 -0.007 0.000 1.030 35 E CA -0.503 55.894 56.400 -0.005 0.000 0.836 35 E CB 1.327 31.024 29.700 -0.005 0.000 1.068 35 E HN 0.447 nan 8.360 nan 0.000 0.401 36 V N 1.009 120.918 119.914 -0.008 0.000 3.046 36 V HA 0.383 4.503 4.120 0.000 0.000 0.316 36 V C 1.176 177.260 176.094 -0.017 0.000 1.104 36 V CA -0.061 62.234 62.300 -0.008 0.000 1.006 36 V CB 1.119 32.942 31.823 -0.000 0.000 1.058 36 V HN 0.845 nan 8.190 nan 0.000 0.440 37 T N -0.921 113.618 114.554 -0.024 0.000 2.821 37 T HA 0.040 4.390 4.350 0.000 0.000 0.267 37 T C 0.649 175.339 174.700 -0.017 0.000 1.046 37 T CA 1.619 63.687 62.100 -0.053 0.000 1.139 37 T CB -0.492 68.311 68.868 -0.108 0.000 0.871 37 T HN 0.845 nan 8.240 nan 0.000 0.454 38 N N -0.672 118.033 118.700 0.008 0.000 2.591 38 N HA 0.599 5.339 4.740 0.000 0.000 0.263 38 N C -1.811 173.709 175.510 0.017 0.000 1.308 38 N CA -0.249 52.811 53.050 0.016 0.000 0.837 38 N CB 1.941 40.446 38.487 0.031 0.000 1.548 38 N HN 0.511 nan 8.380 nan 0.000 0.493 39 A N 0.296 123.125 122.820 0.015 0.000 2.602 39 A HA 0.793 5.113 4.320 0.000 0.000 0.290 39 A C -1.379 176.215 177.584 0.017 0.000 1.114 39 A CA -0.557 51.489 52.037 0.016 0.000 0.683 39 A CB 1.635 20.643 19.000 0.012 0.000 1.281 39 A HN 0.451 nan 8.150 nan 0.000 0.416 40 T N -0.257 114.308 114.554 0.019 0.000 2.933 40 T HA 0.531 4.881 4.350 0.000 0.000 0.305 40 T C -1.225 173.489 174.700 0.025 0.000 1.092 40 T CA -0.242 61.869 62.100 0.019 0.000 1.008 40 T CB 1.411 70.289 68.868 0.017 0.000 1.102 40 T HN 0.820 nan 8.240 nan 0.000 0.469 41 E N 3.248 123.463 120.200 0.024 0.000 2.316 41 E HA 0.300 4.650 4.350 0.000 0.000 0.275 41 E C 0.381 177.007 176.600 0.043 0.000 1.029 41 E CA 0.027 56.446 56.400 0.032 0.000 0.871 41 E CB 0.469 30.184 29.700 0.026 0.000 1.022 41 E HN 0.613 nan 8.360 nan 0.000 0.418 42 L N 3.279 124.545 121.223 0.072 0.000 2.638 42 L HA 0.239 4.579 4.340 0.000 0.000 0.232 42 L C -0.140 176.819 176.870 0.147 0.000 1.099 42 L CA -0.121 54.784 54.840 0.108 0.000 0.883 42 L CB 0.574 42.747 42.059 0.190 0.000 1.136 42 L HN 0.304 nan 8.230 nan 0.000 0.492 43 V N 1.010 120.994 119.914 0.118 0.000 2.350 43 V HA 0.185 4.305 4.120 0.000 0.000 0.276 43 V C -0.002 176.130 176.094 0.064 0.000 1.028 43 V CA -0.524 61.840 62.300 0.107 0.000 0.860 43 V CB 1.372 33.226 31.823 0.052 0.000 0.990 43 V HN 0.149 nan 8.190 nan 0.000 0.453 44 Q N 3.774 123.614 119.800 0.066 0.000 2.296 44 Q HA 0.236 4.576 4.340 0.000 0.000 0.263 44 Q C 0.696 176.726 176.000 0.051 0.000 1.026 44 Q CA 0.413 56.247 55.803 0.051 0.000 0.912 44 Q CB 1.168 29.938 28.738 0.053 0.000 1.198 44 Q HN 0.879 nan 8.270 nan 0.000 0.407 45 S N 1.029 116.754 115.700 0.041 0.000 2.701 45 S HA 0.314 4.784 4.470 0.000 0.000 0.242 45 S C -0.109 174.515 174.600 0.041 0.000 1.025 45 S CA 0.001 58.225 58.200 0.041 0.000 1.016 45 S CB 0.101 63.317 63.200 0.027 0.000 0.977 45 S HN 0.507 nan 8.310 nan 0.000 0.546 46 S N 0.560 116.284 115.700 0.040 0.000 2.599 46 S HA 0.824 5.294 4.470 0.000 0.000 0.294 46 S C -0.594 174.030 174.600 0.039 0.000 1.094 46 S CA -0.593 57.629 58.200 0.036 0.000 0.931 46 S CB 1.888 65.105 63.200 0.028 0.000 1.093 46 S HN 0.248 nan 8.310 nan 0.000 0.488 47 S N -0.152 115.569 115.700 0.036 0.000 2.634 47 S HA 0.587 5.057 4.470 0.000 0.000 0.296 47 S C 1.116 175.733 174.600 0.029 0.000 1.104 47 S CA 0.007 58.228 58.200 0.036 0.000 0.920 47 S CB 1.293 64.516 63.200 0.037 0.000 1.111 47 S HN 1.088 nan 8.310 nan 0.000 0.493 48 T N 0.029 114.600 114.554 0.028 0.000 2.985 48 T HA 0.265 4.615 4.350 0.000 0.000 0.266 48 T C 1.535 176.247 174.700 0.020 0.000 1.076 48 T CA 1.161 63.275 62.100 0.023 0.000 1.135 48 T CB -0.665 68.218 68.868 0.024 0.000 0.890 48 T HN 1.862 nan 8.240 nan 0.000 0.480 49 G N 0.839 109.651 108.800 0.020 0.000 2.175 49 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 49 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 49 G C -0.075 174.832 174.900 0.012 0.000 0.982 49 G CA 0.197 45.306 45.100 0.016 0.000 0.641 49 G HN 0.732 nan 8.290 nan 0.000 0.527 50 K N -0.510 119.899 120.400 0.015 0.000 2.435 50 K HA 0.739 5.059 4.320 0.000 0.000 0.251 50 K C -0.457 176.154 176.600 0.018 0.000 0.954 50 K CA -0.956 55.338 56.287 0.012 0.000 0.820 50 K CB 2.199 34.706 32.500 0.012 0.000 1.292 50 K HN 0.107 nan 8.250 nan 0.000 0.436 51 I N 1.966 122.544 120.570 0.014 0.000 2.321 51 I HA 0.205 4.375 4.170 0.000 0.000 0.291 51 I C -0.378 175.756 176.117 0.028 0.000 0.998 51 I CA -0.807 60.506 61.300 0.022 0.000 1.227 51 I CB 1.169 39.171 38.000 0.003 0.000 1.368 51 I HN 0.533 nan 8.210 nan 0.000 0.466 52 c N 5.397 124.025 118.600 0.046 0.000 2.576 52 c HA 0.038 4.608 4.570 0.000 0.000 0.401 52 c C 1.755 175.878 174.090 0.054 0.000 1.314 52 c CA -0.743 55.613 56.329 0.045 0.000 1.855 52 c CB -0.409 42.130 42.510 0.048 0.000 2.537 52 c HN 0.822 nan 8.230 nan 0.000 0.578 53 N N 2.098 120.820 118.700 0.037 0.000 2.571 53 N HA -0.092 4.648 4.740 0.000 0.000 0.189 53 N C -0.300 175.234 175.510 0.040 0.000 1.154 53 N CA 0.628 53.701 53.050 0.039 0.000 0.907 53 N CB -0.449 38.053 38.487 0.024 0.000 0.977 53 N HN 0.707 nan 8.380 nan 0.000 0.449 54 N N -0.584 118.134 118.700 0.029 0.000 2.238 54 N HA 0.358 5.098 4.740 0.000 0.000 0.302 54 N C -2.426 173.065 175.510 -0.032 0.000 1.072 54 N CA -1.705 51.342 53.050 -0.006 0.000 0.792 54 N CB 2.821 41.301 38.487 -0.012 0.000 1.425 54 N HN -0.125 nan 8.380 nan 0.000 0.478 55 P HA 0.055 nan 4.420 nan 0.000 0.261 55 P C -0.734 176.434 177.300 -0.221 0.000 1.268 55 P CA 0.564 63.539 63.100 -0.208 0.000 0.833 55 P CB 0.246 31.788 31.700 -0.263 0.000 1.231 56 H N 0.599 119.726 119.070 0.094 0.000 2.525 56 H HA 0.224 4.780 4.556 0.000 0.000 0.339 56 H C 0.430 175.805 175.328 0.079 0.000 1.109 56 H CA -0.409 55.711 56.048 0.121 0.000 1.352 56 H CB 1.187 31.072 29.762 0.206 0.000 1.461 56 H HN -0.036 nan 8.280 nan 0.000 0.533 57 R N 3.458 124.073 120.500 0.191 0.000 2.357 57 R HA 0.066 4.406 4.340 0.000 0.000 0.330 57 R C -0.467 175.920 176.300 0.146 0.000 1.102 57 R CA -0.486 55.697 56.100 0.138 0.000 0.974 57 R CB -0.367 30.007 30.300 0.124 0.000 1.002 57 R HN 0.362 nan 8.270 nan 0.000 0.463 58 I N 5.614 126.242 120.570 0.096 0.000 2.395 58 I HA 0.154 4.324 4.170 0.000 0.000 0.289 58 I C -0.123 176.005 176.117 0.019 0.000 1.023 58 I CA -0.820 60.502 61.300 0.035 0.000 1.350 58 I CB 1.005 39.007 38.000 0.003 0.000 1.409 58 I HN 0.492 nan 8.210 nan 0.000 0.507 59 L N 6.520 127.709 121.223 -0.055 0.000 2.342 59 L HA 0.439 4.779 4.340 0.000 0.000 0.276 59 L C -0.481 176.123 176.870 -0.443 0.000 0.997 59 L CA -0.281 54.483 54.840 -0.127 0.000 0.838 59 L CB 1.166 43.233 42.059 0.013 0.000 1.224 59 L HN 0.423 nan 8.230 nan 0.000 0.416 60 D N 3.009 123.241 120.400 -0.281 0.000 2.317 60 D HA 0.266 4.906 4.640 0.000 0.000 0.252 60 D C 1.096 177.136 176.300 -0.432 0.000 1.174 60 D CA 0.429 54.229 54.000 -0.333 0.000 0.866 60 D CB 1.974 42.697 40.800 -0.128 0.000 1.127 60 D HN 0.752 nan 8.370 nan 0.000 0.467 61 G N 3.635 111.957 108.800 -0.797 0.000 2.650 61 G HA2 0.001 3.961 3.960 0.000 0.000 0.214 61 G HA3 0.001 3.961 3.960 0.000 0.000 0.214 61 G C 1.411 176.198 174.900 -0.188 0.000 1.136 61 G CA 0.555 45.162 45.100 -0.821 0.000 0.789 61 G HN 0.760 nan 8.290 nan 0.000 0.536 62 I N 0.503 121.029 120.570 -0.074 0.000 4.904 62 I HA -0.385 3.785 4.170 0.000 0.000 0.038 62 I C 0.951 177.093 176.117 0.042 0.000 0.635 62 I CA 2.163 63.489 61.300 0.044 0.000 0.225 62 I CB -0.788 37.303 38.000 0.152 0.000 0.329 62 I HN 0.409 nan 8.210 nan 0.000 0.150 63 D N 1.357 121.808 120.400 0.086 0.000 2.559 63 D HA 0.364 5.004 4.640 0.000 0.000 0.234 63 D C -0.607 175.655 176.300 -0.064 0.000 1.226 63 D CA -0.110 53.917 54.000 0.045 0.000 0.830 63 D CB 0.124 41.004 40.800 0.133 0.000 1.028 63 D HN 0.335 nan 8.370 nan 0.000 0.492 64 c N 1.018 119.573 118.600 -0.075 0.000 2.455 64 c HA 0.750 5.320 4.570 0.000 0.000 0.320 64 c C 0.574 174.591 174.090 -0.121 0.000 1.226 64 c CA -0.692 55.533 56.329 -0.173 0.000 1.569 64 c CB 1.146 43.532 42.510 -0.206 0.000 2.200 64 c HN 0.464 nan 8.230 nan 0.000 0.491 65 T N 0.569 115.062 114.554 -0.103 0.000 2.849 65 T HA 0.299 4.649 4.350 0.000 0.000 0.284 65 T C 1.026 175.561 174.700 -0.275 0.000 1.004 65 T CA -0.578 61.475 62.100 -0.079 0.000 1.021 65 T CB 0.587 69.449 68.868 -0.009 0.000 1.013 65 T HN 0.490 nan 8.240 nan 0.000 0.527 66 L N 0.912 121.815 121.223 -0.533 0.000 2.079 66 L HA -0.032 4.308 4.340 0.000 0.000 0.210 66 L C 2.087 178.583 176.870 -0.625 0.000 1.081 66 L CA 1.555 55.769 54.840 -1.044 0.000 0.752 66 L CB -1.011 40.287 42.059 -1.268 0.000 0.896 66 L HN 0.711 nan 8.230 nan 0.000 0.433 67 I N -0.215 120.096 120.570 -0.431 0.000 2.252 67 I HA -0.232 3.938 4.170 0.000 0.000 0.245 67 I C 2.136 178.089 176.117 -0.274 0.000 1.102 67 I CA 1.194 62.271 61.300 -0.372 0.000 1.385 67 I CB -1.490 36.313 38.000 -0.328 0.000 1.064 67 I HN 0.305 nan 8.210 nan 0.000 0.414 68 D N 0.962 121.268 120.400 -0.157 0.000 2.178 68 D HA -0.068 4.572 4.640 0.000 0.000 0.202 68 D C 2.240 178.456 176.300 -0.139 0.000 0.974 68 D CA 1.371 55.313 54.000 -0.098 0.000 0.841 68 D CB 0.091 40.867 40.800 -0.039 0.000 0.953 68 D HN 0.295 nan 8.370 nan 0.000 0.478 69 A N 0.487 123.184 122.820 -0.205 0.000 1.968 69 A HA -0.071 4.249 4.320 0.000 0.000 0.217 69 A C 2.154 179.675 177.584 -0.105 0.000 1.169 69 A CA 0.680 52.642 52.037 -0.125 0.000 0.638 69 A CB -0.461 18.391 19.000 -0.246 0.000 0.812 69 A HN 0.251 nan 8.150 nan 0.000 0.446 70 L N -0.457 120.623 121.223 -0.238 0.000 2.044 70 L HA 0.004 4.344 4.340 0.000 0.000 0.205 70 L C 2.177 178.942 176.870 -0.175 0.000 1.075 70 L CA 1.518 56.191 54.840 -0.279 0.000 0.747 70 L CB -0.289 41.467 42.059 -0.506 0.000 0.903 70 L HN 0.354 nan 8.230 nan 0.000 0.435 71 L N -0.155 120.914 121.223 -0.258 0.000 2.141 71 L HA 0.103 4.443 4.340 0.000 0.000 0.209 71 L C 1.366 178.209 176.870 -0.045 0.000 1.094 71 L CA 0.788 55.444 54.840 -0.307 0.000 0.763 71 L CB -0.774 40.809 42.059 -0.792 0.000 0.908 71 L HN 0.592 nan 8.230 nan 0.000 0.437 72 G N 0.551 109.373 108.800 0.036 0.000 2.309 72 G HA2 -0.204 3.756 3.960 0.000 0.000 0.183 72 G HA3 -0.204 3.756 3.960 0.000 0.000 0.183 72 G C -0.164 174.806 174.900 0.117 0.000 1.063 72 G CA -0.166 44.977 45.100 0.072 0.000 0.768 72 G HN 0.296 nan 8.290 nan 0.000 0.490 73 D N 0.368 120.846 120.400 0.131 0.000 2.487 73 D HA 0.174 4.814 4.640 0.000 0.000 0.243 73 D C -0.030 176.266 176.300 -0.007 0.000 1.154 73 D CA -1.187 52.834 54.000 0.035 0.000 0.876 73 D CB 1.059 41.893 40.800 0.056 0.000 1.161 73 D HN 0.143 nan 8.370 nan 0.000 0.478 74 P HA -0.234 nan 4.420 nan 0.000 0.220 74 P C 1.135 178.486 177.300 0.084 0.000 1.155 74 P CA 1.657 64.780 63.100 0.039 0.000 0.880 74 P CB -0.222 31.503 31.700 0.041 0.000 0.790 75 H N -2.192 116.885 119.070 0.012 0.000 2.563 75 H HA 0.094 4.650 4.556 0.000 0.000 0.272 75 H C 0.461 175.811 175.328 0.036 0.000 1.005 75 H CA 0.787 56.846 56.048 0.019 0.000 1.171 75 H CB -0.947 28.829 29.762 0.023 0.000 1.351 75 H HN 0.164 nan 8.280 nan 0.000 0.602 76 c N 1.100 119.572 118.600 -0.212 0.000 3.000 76 c HA 0.148 4.718 4.570 0.000 0.000 0.286 76 c C 1.592 175.726 174.090 0.074 0.000 1.343 76 c CA -0.537 55.774 56.329 -0.030 0.000 1.742 76 c CB -0.111 42.343 42.510 -0.093 0.000 2.200 76 c HN 0.411 nan 8.230 nan 0.000 0.621 77 D N 1.119 121.518 120.400 -0.001 0.000 2.265 77 D HA -0.124 4.516 4.640 0.000 0.000 0.208 77 D C 2.116 178.388 176.300 -0.046 0.000 0.977 77 D CA 0.948 54.947 54.000 -0.002 0.000 0.871 77 D CB -0.050 40.749 40.800 -0.003 0.000 0.925 77 D HN 0.367 nan 8.370 nan 0.000 0.485 78 V N -0.195 119.619 119.914 -0.167 0.000 2.759 78 V HA -0.197 3.923 4.120 0.000 0.000 0.256 78 V C 1.213 177.073 176.094 -0.390 0.000 1.080 78 V CA 1.183 63.289 62.300 -0.323 0.000 1.101 78 V CB -0.503 31.029 31.823 -0.485 0.000 0.698 78 V HN 0.034 nan 8.190 nan 0.000 0.477 79 F N 0.076 120.040 119.950 0.024 0.000 2.765 79 F HA 0.313 4.840 4.527 0.000 0.000 0.302 79 F C 1.350 177.205 175.800 0.092 0.000 1.111 79 F CA -0.360 57.682 58.000 0.070 0.000 1.359 79 F CB -0.423 38.627 39.000 0.083 0.000 1.097 79 F HN 0.170 nan 8.300 nan 0.000 0.577 80 Q N 1.367 121.266 119.800 0.166 0.000 2.263 80 Q HA -0.073 4.267 4.340 0.000 0.000 0.289 80 Q C 0.326 176.417 176.000 0.152 0.000 1.061 80 Q CA 0.342 56.230 55.803 0.141 0.000 0.927 80 Q CB 0.068 28.846 28.738 0.067 0.000 1.154 80 Q HN 0.254 nan 8.270 nan 0.000 0.378 81 N N 0.744 119.557 118.700 0.188 0.000 2.828 81 N HA -0.152 4.588 4.740 0.000 0.000 0.248 81 N C -0.785 174.833 175.510 0.180 0.000 1.044 81 N CA 0.920 54.069 53.050 0.164 0.000 0.851 81 N CB -0.505 38.041 38.487 0.098 0.000 1.136 81 N HN 0.555 nan 8.380 nan 0.000 0.572 82 E N 0.372 120.738 120.200 0.276 0.000 2.409 82 E HA 0.338 4.688 4.350 0.000 0.000 0.257 82 E C 0.956 177.746 176.600 0.317 0.000 1.150 82 E CA 0.463 57.062 56.400 0.332 0.000 0.942 82 E CB 0.740 30.738 29.700 0.497 0.000 0.979 82 E HN 0.443 nan 8.360 nan 0.000 0.447 83 T N -1.698 113.010 114.554 0.258 0.000 2.901 83 T HA 0.767 5.117 4.350 0.000 0.000 0.293 83 T C -1.065 173.761 174.700 0.211 0.000 1.084 83 T CA -0.950 61.139 62.100 -0.018 0.000 1.008 83 T CB 1.207 70.010 68.868 -0.109 0.000 1.170 83 T HN 0.622 nan 8.240 nan 0.000 0.509 84 W N -0.101 121.243 121.300 0.073 0.000 3.057 84 W HA 0.686 5.346 4.660 0.000 0.000 0.328 84 W C -0.910 175.638 176.519 0.047 0.000 1.232 84 W CA -0.827 56.556 57.345 0.064 0.000 1.187 84 W CB 0.163 29.679 29.460 0.093 0.000 1.417 84 W HN 0.475 nan 8.180 nan 0.000 0.569 85 D N 0.365 120.912 120.400 0.245 0.000 2.338 85 D HA 0.122 4.762 4.640 0.000 0.000 0.224 85 D C -0.400 175.997 176.300 0.162 0.000 0.967 85 D CA 0.885 54.997 54.000 0.187 0.000 0.896 85 D CB 0.749 41.699 40.800 0.250 0.000 1.028 85 D HN 0.207 nan 8.370 nan 0.000 0.493 86 L N 0.869 122.157 121.223 0.108 0.000 2.406 86 L HA 0.352 4.692 4.340 0.000 0.000 0.270 86 L C -1.464 175.367 176.870 -0.066 0.000 0.982 86 L CA -0.768 53.988 54.840 -0.140 0.000 0.843 86 L CB 1.472 43.197 42.059 -0.555 0.000 1.225 86 L HN -0.250 nan 8.230 nan 0.000 0.412 87 F N 5.415 125.115 119.950 -0.417 0.000 2.427 87 F HA 0.597 5.124 4.527 0.000 0.000 0.352 87 F C -0.394 175.154 175.800 -0.420 0.000 1.100 87 F CA -0.157 57.426 58.000 -0.695 0.000 1.191 87 F CB 1.069 39.274 39.000 -1.325 0.000 1.128 87 F HN 0.212 nan 8.300 nan 0.000 0.533 88 V N 6.136 125.664 119.914 -0.642 0.000 2.334 88 V HA 0.229 4.349 4.120 0.000 0.000 0.281 88 V C -0.378 175.491 176.094 -0.376 0.000 1.016 88 V CA -0.839 61.238 62.300 -0.371 0.000 0.832 88 V CB 1.194 32.838 31.823 -0.298 0.000 0.999 88 V HN 0.672 nan 8.190 nan 0.000 0.439 89 E N 4.939 125.060 120.200 -0.131 0.000 2.194 89 E HA 0.373 4.723 4.350 0.000 0.000 0.284 89 E C -0.410 176.149 176.600 -0.069 0.000 1.035 89 E CA -0.710 55.656 56.400 -0.058 0.000 0.836 89 E CB 1.091 30.805 29.700 0.024 0.000 1.070 89 E HN 0.437 nan 8.360 nan 0.000 0.401 90 R N 1.134 121.594 120.500 -0.067 0.000 2.457 90 R HA 0.095 4.435 4.340 0.000 0.000 0.284 90 R C 1.167 177.465 176.300 -0.004 0.000 1.024 90 R CA -0.212 55.867 56.100 -0.036 0.000 1.025 90 R CB 1.028 31.312 30.300 -0.027 0.000 1.063 90 R HN 0.617 nan 8.270 nan 0.000 0.493 91 S N 1.101 116.804 115.700 0.004 0.000 2.474 91 S HA -0.128 4.342 4.470 0.000 0.000 0.235 91 S C 1.354 175.981 174.600 0.045 0.000 0.997 91 S CA 0.755 58.965 58.200 0.016 0.000 0.949 91 S CB -0.002 63.202 63.200 0.008 0.000 0.766 91 S HN 0.630 nan 8.310 nan 0.000 0.517 92 K N 2.138 122.575 120.400 0.061 0.000 2.525 92 K HA 0.255 4.575 4.320 0.000 0.000 0.192 92 K C 0.635 177.353 176.600 0.197 0.000 1.029 92 K CA 0.507 56.862 56.287 0.114 0.000 1.029 92 K CB -0.574 31.988 32.500 0.103 0.000 0.814 92 K HN 0.396 nan 8.250 nan 0.000 0.503 93 A N 1.555 124.448 122.820 0.121 0.000 2.498 93 A HA 0.359 4.679 4.320 0.000 0.000 0.239 93 A C -0.171 177.514 177.584 0.169 0.000 1.068 93 A CA -0.117 51.971 52.037 0.085 0.000 0.766 93 A CB -0.343 18.667 19.000 0.017 0.000 1.003 93 A HN 0.483 nan 8.150 nan 0.000 0.497 94 F N -0.756 119.279 119.950 0.142 0.000 2.662 94 F HA 0.751 5.278 4.527 0.000 0.000 0.312 94 F C -0.298 175.626 175.800 0.207 0.000 1.113 94 F CA -0.934 57.128 58.000 0.103 0.000 0.951 94 F CB 1.016 40.028 39.000 0.020 0.000 1.344 94 F HN 0.336 nan 8.300 nan 0.000 0.462 95 S N 0.944 116.822 115.700 0.297 0.000 2.549 95 S HA 0.484 4.954 4.470 0.000 0.000 0.297 95 S C -0.679 174.129 174.600 0.346 0.000 1.115 95 S CA -0.585 57.796 58.200 0.302 0.000 1.059 95 S CB 1.289 64.659 63.200 0.283 0.000 1.046 95 S HN 0.698 nan 8.310 nan 0.000 0.506 96 N N 0.615 119.487 118.700 0.286 0.000 2.622 96 N HA 0.295 5.035 4.740 0.000 0.000 0.293 96 N C -1.046 174.518 175.510 0.090 0.000 1.788 96 N CA -0.092 53.075 53.050 0.195 0.000 0.860 96 N CB 0.414 39.019 38.487 0.196 0.000 1.388 96 N HN 0.571 nan 8.380 nan 0.000 0.496 97 c N -0.748 117.879 118.600 0.045 0.000 3.387 97 c HA 0.515 5.085 4.570 0.000 0.000 0.361 97 c C -0.533 173.513 174.090 -0.073 0.000 3.137 97 c CA -0.724 55.504 56.329 -0.168 0.000 1.405 97 c CB -0.062 42.084 42.510 -0.607 0.000 3.576 97 c HN 0.384 nan 8.230 nan 0.000 0.496 98 Y N 3.644 123.763 120.300 -0.300 0.000 2.620 98 Y HA 0.239 4.789 4.550 0.000 0.000 0.330 98 Y C -1.646 174.381 175.900 0.211 0.000 1.186 98 Y CA -0.656 57.428 58.100 -0.027 0.000 1.467 98 Y CB 0.466 38.900 38.460 -0.044 0.000 1.262 98 Y HN 0.418 nan 8.280 nan 0.000 0.550 99 P HA 0.014 nan 4.420 nan 0.000 0.267 99 P C -1.566 175.980 177.300 0.411 0.000 1.209 99 P CA 0.674 63.880 63.100 0.176 0.000 0.763 99 P CB 0.246 31.928 31.700 -0.030 0.000 0.816 100 Y N 0.706 121.115 120.300 0.181 0.000 2.689 100 Y HA 0.730 5.280 4.550 0.000 0.000 0.333 100 Y C -1.370 174.570 175.900 0.067 0.000 1.190 100 Y CA -1.270 56.915 58.100 0.141 0.000 1.063 100 Y CB 1.324 39.837 38.460 0.089 0.000 1.294 100 Y HN 0.364 nan 8.280 nan 0.000 0.466 101 D N -0.156 120.285 120.400 0.069 0.000 2.661 101 D HA 0.484 5.124 4.640 0.000 0.000 0.228 101 D C -1.786 174.575 176.300 0.102 0.000 1.210 101 D CA -0.640 53.334 54.000 -0.044 0.000 0.826 101 D CB 2.490 43.261 40.800 -0.049 0.000 1.542 101 D HN 0.551 nan 8.370 nan 0.000 0.447 102 V N 1.398 121.378 119.914 0.109 0.000 2.325 102 V HA 0.327 4.447 4.120 0.000 0.000 0.280 102 V C -2.422 173.686 176.094 0.023 0.000 1.016 102 V CA -1.460 60.870 62.300 0.050 0.000 0.818 102 V CB 1.189 33.092 31.823 0.133 0.000 1.019 102 V HN 0.434 nan 8.190 nan 0.000 0.434 103 P HA 0.179 nan 4.420 nan 0.000 0.266 103 P C 0.067 177.404 177.300 0.061 0.000 1.215 103 P CA 0.496 63.570 63.100 -0.042 0.000 0.763 103 P CB 0.202 31.843 31.700 -0.098 0.000 0.806 104 D N 2.209 122.681 120.400 0.121 0.000 2.778 104 D HA -0.250 4.390 4.640 0.000 0.000 0.246 104 D C 0.104 176.538 176.300 0.223 0.000 1.107 104 D CA 0.428 54.547 54.000 0.197 0.000 0.732 104 D CB -1.524 39.430 40.800 0.257 0.000 1.055 104 D HN 0.398 nan 8.370 nan 0.000 0.429 105 Y N 0.529 120.841 120.300 0.020 0.000 2.181 105 Y HA -0.057 4.493 4.550 0.000 0.000 0.288 105 Y C 2.230 178.075 175.900 -0.092 0.000 1.146 105 Y CA 2.573 60.643 58.100 -0.050 0.000 1.164 105 Y CB -0.437 37.985 38.460 -0.062 0.000 0.982 105 Y HN 0.305 nan 8.280 nan 0.000 0.515 106 A N -0.963 121.955 122.820 0.163 0.000 1.933 106 A HA -0.186 4.134 4.320 0.000 0.000 0.218 106 A C 2.406 179.957 177.584 -0.055 0.000 1.175 106 A CA 2.080 54.157 52.037 0.067 0.000 0.628 106 A CB -1.064 17.982 19.000 0.077 0.000 0.814 106 A HN 0.486 nan 8.150 nan 0.000 0.444 107 S N -0.671 115.010 115.700 -0.033 0.000 2.357 107 S HA -0.087 4.383 4.470 0.000 0.000 0.221 107 S C 1.857 176.225 174.600 -0.387 0.000 1.031 107 S CA 1.239 59.393 58.200 -0.077 0.000 0.982 107 S CB -0.401 62.897 63.200 0.163 0.000 0.853 107 S HN 0.469 nan 8.310 nan 0.000 0.458 108 L N 2.435 123.242 121.223 -0.693 0.000 2.012 108 L HA -0.021 4.319 4.340 0.000 0.000 0.210 108 L C 2.326 178.786 176.870 -0.684 0.000 1.073 108 L CA 1.801 56.006 54.840 -1.058 0.000 0.748 108 L CB -0.697 40.736 42.059 -1.044 0.000 0.891 108 L HN 0.174 nan 8.230 nan 0.000 0.431 109 R N -1.283 118.869 120.500 -0.579 0.000 2.096 109 R HA -0.171 4.169 4.340 0.000 0.000 0.235 109 R C 2.473 178.589 176.300 -0.307 0.000 1.127 109 R CA 1.609 57.427 56.100 -0.469 0.000 0.968 109 R CB -0.396 29.663 30.300 -0.401 0.000 0.861 109 R HN 0.514 nan 8.270 nan 0.000 0.440 110 S N 0.612 116.169 115.700 -0.238 0.000 2.345 110 S HA -0.128 4.342 4.470 0.000 0.000 0.220 110 S C 1.988 176.509 174.600 -0.132 0.000 1.031 110 S CA 1.415 59.531 58.200 -0.140 0.000 0.996 110 S CB -0.281 62.865 63.200 -0.090 0.000 0.882 110 S HN 0.437 nan 8.310 nan 0.000 0.445 111 L N 0.723 121.829 121.223 -0.196 0.000 2.141 111 L HA 0.155 4.495 4.340 0.000 0.000 0.209 111 L C 2.111 178.886 176.870 -0.159 0.000 1.094 111 L CA 1.376 56.117 54.840 -0.165 0.000 0.763 111 L CB -1.001 40.938 42.059 -0.200 0.000 0.908 111 L HN 0.176 nan 8.230 nan 0.000 0.437 112 V N 0.674 120.451 119.914 -0.228 0.000 2.407 112 V HA -0.095 4.025 4.120 0.000 0.000 0.245 112 V C 3.033 179.157 176.094 0.051 0.000 1.041 112 V CA 1.467 63.671 62.300 -0.160 0.000 1.040 112 V CB -1.050 30.592 31.823 -0.302 0.000 0.671 112 V HN 0.609 nan 8.190 nan 0.000 0.455 113 A N -0.681 122.148 122.820 0.016 0.000 1.908 113 A HA -0.255 4.065 4.320 0.000 0.000 0.218 113 A C 2.541 180.289 177.584 0.274 0.000 1.181 113 A CA 2.389 54.542 52.037 0.194 0.000 0.627 113 A CB -0.753 18.248 19.000 0.002 0.000 0.818 113 A HN 0.463 nan 8.150 nan 0.000 0.445 114 S N -1.017 114.740 115.700 0.095 0.000 2.406 114 S HA -0.105 4.365 4.470 0.000 0.000 0.228 114 S C 2.311 176.911 174.600 0.000 0.000 1.020 114 S CA 1.599 59.834 58.200 0.058 0.000 0.965 114 S CB -0.378 62.834 63.200 0.020 0.000 0.798 114 S HN 0.668 nan 8.310 nan 0.000 0.488 115 S N 0.095 115.774 115.700 -0.035 0.000 2.368 115 S HA 0.094 4.564 4.470 0.000 0.000 0.224 115 S C 1.507 175.964 174.600 -0.238 0.000 1.029 115 S CA 1.765 59.908 58.200 -0.095 0.000 0.988 115 S CB -0.781 62.371 63.200 -0.079 0.000 0.838 115 S HN 1.213 nan 8.310 nan 0.000 0.462 116 G N -0.030 108.533 108.800 -0.394 0.000 2.136 116 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 116 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 116 G C 0.229 174.229 174.900 -1.500 0.000 0.989 116 G CA 0.682 45.094 45.100 -1.146 0.000 0.682 116 G HN 1.001 nan 8.290 nan 0.000 0.522 117 T N -1.120 112.880 114.554 -0.924 0.000 2.923 117 T HA 0.603 4.953 4.350 0.000 0.000 0.311 117 T C 0.380 175.047 174.700 -0.055 0.000 1.183 117 T CA -0.579 61.227 62.100 -0.490 0.000 1.020 117 T CB 1.276 69.994 68.868 -0.249 0.000 1.165 117 T HN 0.386 nan 8.240 nan 0.000 0.482 118 L N 2.473 123.800 121.223 0.173 0.000 2.910 118 L HA 0.366 4.706 4.340 0.000 0.000 0.252 118 L C 0.533 177.631 176.870 0.381 0.000 1.195 118 L CA -0.184 54.877 54.840 0.369 0.000 1.003 118 L CB 0.275 42.570 42.059 0.394 0.000 1.328 118 L HN 0.667 nan 8.230 nan 0.000 0.540 119 E N 1.119 121.442 120.200 0.205 0.000 2.498 119 E HA -0.024 4.326 4.350 0.000 0.000 0.252 119 E C -0.842 175.788 176.600 0.049 0.000 1.025 119 E CA 0.328 56.786 56.400 0.098 0.000 0.938 119 E CB 0.384 30.078 29.700 -0.009 0.000 0.947 119 E HN 0.030 nan 8.360 nan 0.000 0.478 120 F N 4.864 124.668 119.950 -0.244 0.000 2.458 120 F HA 0.342 4.869 4.527 0.000 0.000 0.336 120 F C -0.818 174.709 175.800 -0.454 0.000 1.114 120 F CA -1.108 56.565 58.000 -0.543 0.000 0.987 120 F CB 0.759 39.392 39.000 -0.611 0.000 1.130 120 F HN 0.239 nan 8.300 nan 0.000 0.458 121 I N 5.165 125.042 120.570 -1.155 0.000 2.355 121 I HA 0.194 4.364 4.170 0.000 0.000 0.288 121 I C 0.074 175.612 176.117 -0.967 0.000 0.999 121 I CA -0.463 60.301 61.300 -0.893 0.000 1.163 121 I CB 1.068 38.460 38.000 -1.014 0.000 1.316 121 I HN 0.510 nan 8.210 nan 0.000 0.454 122 T N 6.624 120.925 114.554 -0.423 0.000 2.901 122 T HA 0.238 4.588 4.350 0.000 0.000 0.301 122 T C 0.278 174.924 174.700 -0.091 0.000 1.012 122 T CA -0.197 61.806 62.100 -0.161 0.000 1.135 122 T CB 0.813 69.735 68.868 0.090 0.000 0.936 122 T HN 0.442 nan 8.240 nan 0.000 0.539 123 E N 0.851 121.061 120.200 0.017 0.000 2.227 123 E HA 0.452 4.802 4.350 0.000 0.000 0.268 123 E C 0.430 177.002 176.600 -0.046 0.000 0.907 123 E CA -0.936 55.434 56.400 -0.050 0.000 0.786 123 E CB 1.510 31.122 29.700 -0.145 0.000 1.191 123 E HN 0.709 nan 8.360 nan 0.000 0.411 124 G N 2.685 111.402 108.800 -0.138 0.000 3.090 124 G HA2 0.084 4.044 3.960 0.000 0.000 0.259 124 G HA3 0.084 4.044 3.960 0.000 0.000 0.259 124 G C -0.401 174.392 174.900 -0.178 0.000 0.797 124 G CA -0.153 44.891 45.100 -0.093 0.000 2.032 124 G HN 0.242 nan 8.290 nan 0.000 0.614 125 F N 1.202 121.114 119.950 -0.063 0.000 2.518 125 F HA 0.260 4.787 4.527 0.000 0.000 0.359 125 F C 1.300 176.799 175.800 -0.501 0.000 1.118 125 F CA 0.159 57.953 58.000 -0.344 0.000 1.287 125 F CB 1.082 39.900 39.000 -0.303 0.000 1.132 125 F HN 0.095 nan 8.300 nan 0.000 0.587 126 T N 0.557 114.811 114.554 -0.500 0.000 2.772 126 T HA 0.347 4.697 4.350 0.000 0.000 0.288 126 T C -1.118 173.260 174.700 -0.536 0.000 0.994 126 T CA -0.655 61.226 62.100 -0.365 0.000 0.951 126 T CB 0.290 69.036 68.868 -0.204 0.000 0.933 126 T HN 0.478 nan 8.240 nan 0.000 0.447 127 W N 2.141 123.478 121.300 0.062 0.000 2.406 127 W HA 0.386 5.046 4.660 0.000 0.000 0.308 127 W C 0.052 176.557 176.519 -0.023 0.000 0.965 127 W CA -0.901 56.453 57.345 0.015 0.000 1.589 127 W CB 0.569 30.037 29.460 0.013 0.000 1.417 127 W HN 0.468 nan 8.180 nan 0.000 0.415 128 T N 1.761 116.378 114.554 0.105 0.000 2.814 128 T HA 0.402 4.752 4.350 0.000 0.000 0.297 128 T C 1.091 175.798 174.700 0.011 0.000 0.956 128 T CA 1.055 63.178 62.100 0.039 0.000 1.123 128 T CB 0.949 69.818 68.868 0.003 0.000 0.902 128 T HN 0.843 nan 8.240 nan 0.000 0.528 129 G N 1.994 110.789 108.800 -0.009 0.000 2.157 129 G HA2 -0.179 3.781 3.960 0.000 0.000 0.248 129 G HA3 -0.179 3.781 3.960 0.000 0.000 0.248 129 G C 0.142 174.982 174.900 -0.100 0.000 0.979 129 G CA 0.066 45.139 45.100 -0.046 0.000 0.650 129 G HN 1.245 nan 8.290 nan 0.000 0.529 130 V N -2.294 117.569 119.914 -0.085 0.000 3.074 130 V HA 0.860 4.980 4.120 0.000 0.000 0.314 130 V C 0.328 176.385 176.094 -0.062 0.000 1.117 130 V CA -1.842 60.377 62.300 -0.135 0.000 1.014 130 V CB 2.221 33.906 31.823 -0.230 0.000 1.057 130 V HN 0.274 nan 8.190 nan 0.000 0.438 131 I N 2.368 122.888 120.570 -0.084 0.000 2.331 131 I HA 0.413 4.583 4.170 0.000 0.000 0.292 131 I C 0.430 176.489 176.117 -0.096 0.000 0.998 131 I CA -0.121 61.131 61.300 -0.079 0.000 1.267 131 I CB 1.473 39.410 38.000 -0.105 0.000 1.386 131 I HN 0.793 nan 8.210 nan 0.000 0.476 132 Q N 4.514 124.281 119.800 -0.055 0.000 2.199 132 Q HA 0.361 4.701 4.340 0.000 0.000 0.205 132 Q C 0.106 176.057 176.000 -0.081 0.000 1.001 132 Q CA -0.858 54.911 55.803 -0.055 0.000 1.019 132 Q CB 0.562 29.325 28.738 0.041 0.000 1.132 132 Q HN 0.502 nan 8.270 nan 0.000 0.530 133 N N -0.413 118.255 118.700 -0.053 0.000 2.727 133 N HA -0.145 4.595 4.740 0.000 0.000 0.249 133 N C -0.405 175.032 175.510 -0.123 0.000 1.048 133 N CA 0.880 53.906 53.050 -0.040 0.000 0.714 133 N CB -1.500 36.993 38.487 0.009 0.000 0.959 133 N HN 0.776 nan 8.380 nan 0.000 0.544 134 G N -0.915 107.725 108.800 -0.266 0.000 2.544 134 G HA2 0.508 4.468 3.960 0.000 0.000 0.242 134 G HA3 0.508 4.468 3.960 0.000 0.000 0.242 134 G C 0.635 175.396 174.900 -0.232 0.000 1.247 134 G CA 0.385 45.202 45.100 -0.472 0.000 0.840 134 G HN 0.416 nan 8.290 nan 0.000 0.578 135 G N -1.471 107.246 108.800 -0.139 0.000 2.766 135 G HA2 0.623 4.583 3.960 0.000 0.000 0.288 135 G HA3 0.623 4.583 3.960 0.000 0.000 0.288 135 G C -1.216 173.868 174.900 0.307 0.000 1.408 135 G CA -0.122 45.081 45.100 0.172 0.000 0.852 135 G HN 0.993 nan 8.290 nan 0.000 0.487 136 S N -1.433 114.502 115.700 0.393 0.000 2.564 136 S HA 0.392 4.862 4.470 0.000 0.000 0.274 136 S C 0.085 174.801 174.600 0.192 0.000 1.124 136 S CA -0.773 57.647 58.200 0.368 0.000 0.869 136 S CB 1.678 65.244 63.200 0.609 0.000 1.105 136 S HN 0.423 nan 8.310 nan 0.000 0.472 137 N N 1.748 120.516 118.700 0.113 0.000 2.461 137 N HA 0.084 4.824 4.740 0.000 0.000 0.188 137 N C 1.251 176.771 175.510 0.016 0.000 1.134 137 N CA 0.726 53.807 53.050 0.052 0.000 0.878 137 N CB 0.100 38.604 38.487 0.029 0.000 0.972 137 N HN 0.609 nan 8.380 nan 0.000 0.456 138 A N -0.771 122.052 122.820 0.005 0.000 2.132 138 A HA 0.036 4.356 4.320 0.000 0.000 0.213 138 A C 1.293 178.861 177.584 -0.026 0.000 1.154 138 A CA 0.292 52.290 52.037 -0.065 0.000 0.753 138 A CB 0.068 18.954 19.000 -0.190 0.000 0.826 138 A HN 0.330 nan 8.150 nan 0.000 0.469 139 c N 1.745 120.361 118.600 0.027 0.000 3.276 139 c HA 0.386 4.956 4.570 0.000 0.000 0.226 139 c C 0.032 174.137 174.090 0.025 0.000 1.502 139 c CA -1.125 55.193 56.329 -0.018 0.000 1.488 139 c CB -1.715 40.738 42.510 -0.096 0.000 2.014 139 c HN 0.364 nan 8.230 nan 0.000 0.492 140 K N 1.881 122.299 120.400 0.029 0.000 2.401 140 K HA 0.130 4.450 4.320 0.000 0.000 0.278 140 K C 0.119 176.742 176.600 0.038 0.000 1.018 140 K CA 0.315 56.625 56.287 0.039 0.000 0.981 140 K CB 0.688 33.207 32.500 0.032 0.000 0.933 140 K HN 0.532 nan 8.250 nan 0.000 0.477 141 R N 1.916 122.443 120.500 0.044 0.000 2.352 141 R HA 0.218 4.558 4.340 0.000 0.000 0.304 141 R C 0.219 176.542 176.300 0.039 0.000 1.104 141 R CA 0.431 56.556 56.100 0.042 0.000 0.991 141 R CB 0.407 30.735 30.300 0.047 0.000 1.140 141 R HN 0.922 nan 8.270 nan 0.000 0.540 142 G N 4.545 113.366 108.800 0.036 0.000 2.552 142 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 142 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 142 G C -1.298 173.618 174.900 0.028 0.000 1.174 142 G CA -0.039 45.080 45.100 0.031 0.000 0.955 142 G HN 0.526 nan 8.290 nan 0.000 0.546 143 P HA 0.216 nan 4.420 nan 0.000 0.215 143 P C 1.264 178.578 177.300 0.024 0.000 1.157 143 P CA 2.471 65.584 63.100 0.022 0.000 0.856 143 P CB -0.283 31.428 31.700 0.019 0.000 0.786 144 G N 0.102 108.918 108.800 0.027 0.000 2.795 144 G HA2 0.422 4.382 3.960 0.000 0.000 0.267 144 G HA3 0.422 4.382 3.960 0.000 0.000 0.267 144 G C -0.644 174.280 174.900 0.041 0.000 1.362 144 G CA -0.199 44.919 45.100 0.030 0.000 1.048 144 G HN 0.267 nan 8.290 nan 0.000 0.547 145 S N -1.231 114.497 115.700 0.047 0.000 2.560 145 S HA 0.563 5.033 4.470 0.000 0.000 0.284 145 S C 0.467 175.123 174.600 0.093 0.000 1.327 145 S CA 0.189 58.433 58.200 0.074 0.000 1.055 145 S CB 1.166 64.413 63.200 0.078 0.000 0.868 145 S HN 1.288 nan 8.310 nan 0.000 0.506 146 G N 0.652 109.529 108.800 0.129 0.000 3.135 146 G HA2 0.770 4.730 3.960 0.000 0.000 0.278 146 G HA3 0.770 4.730 3.960 0.000 0.000 0.278 146 G C -1.574 173.497 174.900 0.285 0.000 1.302 146 G CA -0.822 44.370 45.100 0.153 0.000 0.880 146 G HN 0.709 nan 8.290 nan 0.000 0.574 147 F N -2.043 117.902 119.950 -0.008 0.000 2.858 147 F HA 0.613 5.140 4.527 0.000 0.000 0.319 147 F C -1.366 174.360 175.800 -0.123 0.000 1.166 147 F CA -1.731 56.232 58.000 -0.061 0.000 0.899 147 F CB 0.842 39.906 39.000 0.108 0.000 1.332 147 F HN 0.403 nan 8.300 nan 0.000 0.461 148 F N 2.086 121.759 119.950 -0.462 0.000 2.572 148 F HA 0.138 4.665 4.527 0.000 0.000 0.370 148 F C 1.740 177.506 175.800 -0.057 0.000 1.103 148 F CA 0.984 58.808 58.000 -0.294 0.000 1.286 148 F CB 0.530 39.251 39.000 -0.465 0.000 1.105 148 F HN 0.451 nan 8.300 nan 0.000 0.583 149 S N 2.199 117.963 115.700 0.107 0.000 2.419 149 S HA -0.132 4.338 4.470 0.000 0.000 0.233 149 S C 1.643 176.239 174.600 -0.007 0.000 1.016 149 S CA 0.694 58.928 58.200 0.057 0.000 0.974 149 S CB -0.097 63.104 63.200 0.001 0.000 0.786 149 S HN 0.579 nan 8.310 nan 0.000 0.492 150 R N 0.809 121.271 120.500 -0.064 0.000 2.334 150 R HA 0.500 4.841 4.340 0.000 0.000 0.220 150 R C -0.195 176.140 176.300 0.058 0.000 0.917 150 R CA -0.035 55.932 56.100 -0.222 0.000 1.073 150 R CB -0.688 29.387 30.300 -0.376 0.000 1.056 150 R HN 0.454 nan 8.270 nan 0.000 0.506 151 L N 0.319 121.646 121.223 0.174 0.000 2.354 151 L HA 0.437 4.777 4.340 0.000 0.000 0.264 151 L C -0.248 176.831 176.870 0.349 0.000 1.008 151 L CA -0.991 54.009 54.840 0.266 0.000 0.819 151 L CB 1.976 44.190 42.059 0.259 0.000 1.339 151 L HN -0.171 nan 8.230 nan 0.000 0.420 152 N N 1.249 120.083 118.700 0.224 0.000 2.524 152 N HA 0.152 4.892 4.740 0.000 0.000 0.261 152 N C -1.519 173.993 175.510 0.005 0.000 0.998 152 N CA -0.469 52.640 53.050 0.099 0.000 0.915 152 N CB 1.187 39.672 38.487 -0.003 0.000 1.187 152 N HN 0.433 nan 8.380 nan 0.000 0.507 153 W N 6.896 127.980 121.300 -0.360 0.000 2.481 153 W HA 0.345 5.005 4.660 0.000 0.000 0.320 153 W C -0.936 175.397 176.519 -0.310 0.000 1.209 153 W CA -0.949 56.095 57.345 -0.500 0.000 1.400 153 W CB -0.150 28.669 29.460 -1.068 0.000 1.361 153 W HN 0.367 nan 8.180 nan 0.000 0.456 154 L N 7.483 128.772 121.223 0.110 0.000 2.289 154 L HA 0.507 4.847 4.340 0.000 0.000 0.285 154 L C 0.903 177.862 176.870 0.149 0.000 1.049 154 L CA -0.475 54.366 54.840 0.002 0.000 0.804 154 L CB 1.088 43.105 42.059 -0.071 0.000 1.195 154 L HN 0.362 nan 8.230 nan 0.000 0.428 155 T N -1.210 113.323 114.554 -0.035 0.000 2.888 155 T HA 0.391 4.741 4.350 0.000 0.000 0.288 155 T C -0.418 174.310 174.700 0.048 0.000 1.063 155 T CA -1.134 60.957 62.100 -0.015 0.000 1.010 155 T CB 1.930 70.585 68.868 -0.355 0.000 1.214 155 T HN 0.480 nan 8.240 nan 0.000 0.533 156 K N 0.755 121.218 120.400 0.105 0.000 2.382 156 K HA 0.156 4.476 4.320 0.000 0.000 0.275 156 K C -0.237 176.349 176.600 -0.023 0.000 1.009 156 K CA -0.053 56.291 56.287 0.095 0.000 0.970 156 K CB 0.988 33.591 32.500 0.172 0.000 0.934 156 K HN 0.626 nan 8.250 nan 0.000 0.479 157 S N 2.929 118.605 115.700 -0.040 0.000 2.592 157 S HA 0.453 4.923 4.470 0.000 0.000 0.305 157 S C 0.553 175.141 174.600 -0.020 0.000 1.118 157 S CA 0.587 58.761 58.200 -0.042 0.000 1.075 157 S CB -1.063 62.105 63.200 -0.052 0.000 1.107 157 S HN 1.068 nan 8.310 nan 0.000 0.503 158 G N 4.012 112.801 108.800 -0.019 0.000 2.552 158 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 158 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 158 G C 1.010 175.914 174.900 0.007 0.000 1.174 158 G CA 0.562 45.657 45.100 -0.008 0.000 0.955 158 G HN 1.661 nan 8.290 nan 0.000 0.546 159 S N -0.096 115.613 115.700 0.015 0.000 2.548 159 S HA 0.469 4.940 4.470 0.000 0.000 0.215 159 S C 0.816 175.446 174.600 0.049 0.000 0.976 159 S CA 1.458 59.674 58.200 0.027 0.000 0.908 159 S CB 0.019 63.233 63.200 0.022 0.000 0.781 159 S HN 2.042 nan 8.310 nan 0.000 0.519 160 T N -0.762 113.826 114.554 0.057 0.000 2.909 160 T HA 0.563 4.913 4.350 0.000 0.000 0.299 160 T C -1.655 173.123 174.700 0.130 0.000 1.073 160 T CA -0.679 61.477 62.100 0.093 0.000 0.999 160 T CB 1.444 70.355 68.868 0.071 0.000 1.098 160 T HN 0.166 nan 8.240 nan 0.000 0.477 161 Y N 3.981 124.313 120.300 0.055 0.000 2.334 161 Y HA 0.528 5.078 4.550 0.000 0.000 0.336 161 Y C -2.536 173.404 175.900 0.067 0.000 0.960 161 Y CA -2.209 55.936 58.100 0.075 0.000 1.164 161 Y CB 1.651 40.184 38.460 0.121 0.000 1.155 161 Y HN 0.520 nan 8.280 nan 0.000 0.478 162 P HA 0.143 nan 4.420 nan 0.000 0.277 162 P C -0.927 176.478 177.300 0.176 0.000 1.271 162 P CA -0.356 62.800 63.100 0.094 0.000 0.795 162 P CB 1.685 33.388 31.700 0.005 0.000 1.101 163 V N 2.055 122.046 119.914 0.128 0.000 2.370 163 V HA 0.054 4.174 4.120 0.000 0.000 0.257 163 V C 0.822 176.980 176.094 0.107 0.000 1.064 163 V CA -0.055 62.322 62.300 0.128 0.000 0.975 163 V CB -0.776 31.094 31.823 0.079 0.000 1.067 163 V HN 0.305 nan 8.190 nan 0.000 0.485 164 L N 4.653 125.967 121.223 0.153 0.000 2.416 164 L HA 0.313 4.653 4.340 0.000 0.000 0.272 164 L C 0.437 177.378 176.870 0.119 0.000 1.161 164 L CA 0.197 55.133 54.840 0.160 0.000 0.845 164 L CB 0.308 42.532 42.059 0.276 0.000 1.119 164 L HN 0.627 nan 8.230 nan 0.000 0.464 165 N N 2.711 121.457 118.700 0.076 0.000 2.685 165 N HA 0.364 5.104 4.740 0.000 0.000 0.252 165 N C -1.146 174.357 175.510 -0.012 0.000 1.261 165 N CA -0.443 52.623 53.050 0.027 0.000 0.768 165 N CB 1.175 39.667 38.487 0.009 0.000 1.304 165 N HN 0.335 nan 8.380 nan 0.000 0.536 166 V N -0.416 119.486 119.914 -0.021 0.000 3.019 166 V HA 0.893 5.013 4.120 0.000 0.000 0.317 166 V C -0.059 176.004 176.094 -0.051 0.000 1.094 166 V CA -0.468 61.781 62.300 -0.086 0.000 1.000 166 V CB 1.616 33.300 31.823 -0.231 0.000 1.060 166 V HN 0.398 nan 8.190 nan 0.000 0.443 167 T N 2.806 117.318 114.554 -0.070 0.000 2.903 167 T HA 0.751 5.101 4.350 0.000 0.000 0.299 167 T C -1.228 173.414 174.700 -0.097 0.000 1.093 167 T CA -0.505 61.556 62.100 -0.066 0.000 1.002 167 T CB 1.564 70.388 68.868 -0.072 0.000 1.127 167 T HN 1.071 nan 8.240 nan 0.000 0.488 168 M N 4.979 124.524 119.600 -0.092 0.000 2.215 168 M HA 0.497 4.977 4.480 0.000 0.000 0.251 168 M C -2.850 173.401 176.300 -0.082 0.000 0.987 168 M CA -1.730 53.490 55.300 -0.133 0.000 1.025 168 M CB 2.015 34.518 32.600 -0.162 0.000 2.064 168 M HN 0.277 nan 8.290 nan 0.000 0.473 169 P HA 0.316 nan 4.420 nan 0.000 0.278 169 P C -1.016 176.229 177.300 -0.092 0.000 1.238 169 P CA -0.309 62.743 63.100 -0.080 0.000 0.794 169 P CB 0.562 32.212 31.700 -0.084 0.000 0.955 170 N N 2.177 120.814 118.700 -0.104 0.000 2.645 170 N HA 0.101 4.841 4.740 0.000 0.000 0.233 170 N C -0.248 175.143 175.510 -0.199 0.000 1.058 170 N CA 0.022 52.964 53.050 -0.181 0.000 0.942 170 N CB -0.980 37.400 38.487 -0.179 0.000 1.210 170 N HN 0.225 nan 8.380 nan 0.000 0.512 171 N N 1.182 119.765 118.700 -0.196 0.000 2.314 171 N HA 0.066 4.806 4.740 0.000 0.000 0.200 171 N C -0.614 174.771 175.510 -0.207 0.000 1.135 171 N CA -0.091 52.861 53.050 -0.163 0.000 0.835 171 N CB 0.530 38.950 38.487 -0.112 0.000 0.989 171 N HN 0.507 nan 8.380 nan 0.000 0.478 172 D N 0.210 120.392 120.400 -0.364 0.000 2.478 172 D HA 0.092 4.732 4.640 0.000 0.000 0.263 172 D C 0.370 176.415 176.300 -0.425 0.000 1.153 172 D CA -0.246 53.468 54.000 -0.477 0.000 1.038 172 D CB 0.688 40.861 40.800 -1.046 0.000 1.120 172 D HN 0.224 nan 8.370 nan 0.000 0.564 173 N N -0.543 117.974 118.700 -0.306 0.000 2.320 173 N HA 0.129 4.869 4.740 0.000 0.000 0.237 173 N C -0.725 174.777 175.510 -0.014 0.000 1.129 173 N CA -0.378 52.607 53.050 -0.108 0.000 0.854 173 N CB -0.298 38.199 38.487 0.016 0.000 1.083 173 N HN 0.231 nan 8.380 nan 0.000 0.504 174 F N -2.703 117.229 119.950 -0.030 0.000 2.692 174 F HA 0.638 5.165 4.527 0.000 0.000 0.320 174 F C -1.019 174.758 175.800 -0.039 0.000 1.123 174 F CA -1.651 56.336 58.000 -0.022 0.000 0.961 174 F CB 0.552 39.547 39.000 -0.008 0.000 1.383 174 F HN -0.336 nan 8.300 nan 0.000 0.483 175 D N 1.431 121.997 120.400 0.276 0.000 2.304 175 D HA 0.306 4.946 4.640 0.000 0.000 0.250 175 D C -0.772 175.685 176.300 0.262 0.000 1.107 175 D CA -0.136 53.969 54.000 0.175 0.000 0.885 175 D CB 1.454 42.349 40.800 0.158 0.000 1.192 175 D HN 0.458 nan 8.370 nan 0.000 0.436 176 K N 1.380 121.840 120.400 0.099 0.000 2.182 176 K HA 0.436 4.756 4.320 0.000 0.000 0.262 176 K C -0.664 176.033 176.600 0.161 0.000 0.957 176 K CA -1.002 55.298 56.287 0.021 0.000 0.842 176 K CB 1.912 34.181 32.500 -0.385 0.000 1.099 176 K HN 0.180 nan 8.250 nan 0.000 0.438 177 L N 3.888 125.250 121.223 0.231 0.000 2.287 177 L HA 0.372 4.712 4.340 0.000 0.000 0.287 177 L C -1.649 175.444 176.870 0.372 0.000 1.022 177 L CA -0.238 54.797 54.840 0.326 0.000 0.814 177 L CB 0.353 42.581 42.059 0.282 0.000 1.217 177 L HN 0.452 nan 8.230 nan 0.000 0.420 178 Y N 5.659 126.263 120.300 0.507 0.000 2.352 178 Y HA 0.573 5.123 4.550 -0.000 0.000 0.339 178 Y C -0.089 176.163 175.900 0.587 0.000 0.992 178 Y CA -0.786 57.658 58.100 0.573 0.000 1.100 178 Y CB 1.578 40.357 38.460 0.532 0.000 1.192 178 Y HN 0.349 nan 8.280 nan 0.000 0.458 179 I N 4.602 125.590 120.570 0.696 0.000 2.377 179 I HA 0.312 4.482 4.170 0.000 0.000 0.293 179 I C -0.518 175.873 176.117 0.456 0.000 0.987 179 I CA -1.043 60.503 61.300 0.410 0.000 1.185 179 I CB 0.846 39.002 38.000 0.261 0.000 1.341 179 I HN 0.768 nan 8.210 nan 0.000 0.455 180 W N 4.215 125.647 121.300 0.221 0.000 2.961 180 W HA 0.808 5.468 4.660 -0.000 0.000 0.368 180 W C -0.835 175.760 176.519 0.127 0.000 1.213 180 W CA -1.181 56.249 57.345 0.141 0.000 1.173 180 W CB 1.163 30.697 29.460 0.123 0.000 1.487 180 W HN 0.660 nan 8.180 nan 0.000 0.585 181 G N 0.050 109.073 108.800 0.372 0.000 2.682 181 G HA2 0.669 4.629 3.960 0.000 0.000 0.303 181 G HA3 0.669 4.629 3.960 0.000 0.000 0.303 181 G C -2.423 172.646 174.900 0.282 0.000 1.341 181 G CA -0.981 44.245 45.100 0.210 0.000 0.784 181 G HN 0.737 nan 8.290 nan 0.000 0.497 182 I N -0.548 120.103 120.570 0.136 0.000 2.686 182 I HA 0.481 4.651 4.170 0.000 0.000 0.295 182 I C -0.941 175.053 176.117 -0.205 0.000 1.114 182 I CA -0.999 60.291 61.300 -0.017 0.000 1.038 182 I CB 2.397 40.392 38.000 -0.008 0.000 1.238 182 I HN 0.673 nan 8.210 nan 0.000 0.420 183 H N 6.304 125.168 119.070 -0.344 0.000 2.517 183 H HA 0.345 4.901 4.556 0.000 0.000 0.317 183 H C -1.146 174.009 175.328 -0.289 0.000 1.080 183 H CA -0.633 55.233 56.048 -0.303 0.000 1.301 183 H CB 0.748 30.409 29.762 -0.170 0.000 1.425 183 H HN 0.541 nan 8.280 nan 0.000 0.471 184 H N 6.573 125.494 119.070 -0.249 0.000 2.685 184 H HA 0.221 4.777 4.556 0.000 0.000 0.286 184 H C -2.339 172.777 175.328 -0.354 0.000 1.102 184 H CA -2.131 53.796 56.048 -0.202 0.000 1.254 184 H CB 1.045 30.776 29.762 -0.051 0.000 1.397 184 H HN 0.540 nan 8.280 nan 0.000 0.473 185 P HA -0.016 nan 4.420 nan 0.000 0.274 185 P C 0.911 178.235 177.300 0.040 0.000 1.246 185 P CA -0.112 62.939 63.100 -0.082 0.000 0.795 185 P CB 0.964 32.721 31.700 0.094 0.000 1.006 186 S N -1.174 114.579 115.700 0.088 0.000 2.478 186 S HA 0.078 4.548 4.470 0.000 0.000 0.222 186 S C 0.674 175.328 174.600 0.089 0.000 1.008 186 S CA 0.654 58.910 58.200 0.094 0.000 0.928 186 S CB -0.787 62.483 63.200 0.117 0.000 0.781 186 S HN 0.646 nan 8.310 nan 0.000 0.518 187 T N -1.635 112.976 114.554 0.096 0.000 2.843 187 T HA 0.455 4.805 4.350 0.000 0.000 0.302 187 T C 0.048 174.800 174.700 0.087 0.000 1.232 187 T CA -0.920 61.231 62.100 0.084 0.000 1.009 187 T CB 1.126 70.044 68.868 0.083 0.000 1.254 187 T HN -0.069 nan 8.240 nan 0.000 0.504 188 N N 0.168 118.912 118.700 0.072 0.000 2.331 188 N HA -0.129 4.611 4.740 0.000 0.000 0.180 188 N C 1.821 177.375 175.510 0.073 0.000 1.019 188 N CA 1.049 54.142 53.050 0.072 0.000 0.881 188 N CB -0.088 38.433 38.487 0.056 0.000 0.972 188 N HN 0.788 nan 8.380 nan 0.000 0.435 189 Q N 1.598 121.438 119.800 0.067 0.000 2.050 189 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 189 Q C 1.864 177.903 176.000 0.066 0.000 0.980 189 Q CA 1.455 57.294 55.803 0.059 0.000 0.840 189 Q CB -0.075 28.697 28.738 0.055 0.000 0.898 189 Q HN 0.378 nan 8.270 nan 0.000 0.424 190 E N -0.134 120.121 120.200 0.090 0.000 2.077 190 E HA -0.292 4.058 4.350 0.000 0.000 0.193 190 E C 2.105 178.777 176.600 0.121 0.000 0.989 190 E CA 1.392 57.859 56.400 0.113 0.000 0.800 190 E CB -0.051 29.748 29.700 0.164 0.000 0.746 190 E HN 0.363 nan 8.360 nan 0.000 0.452 191 Q N 0.503 120.398 119.800 0.158 0.000 2.045 191 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 191 Q C 2.168 178.268 176.000 0.166 0.000 0.991 191 Q CA 3.234 59.177 55.803 0.234 0.000 0.851 191 Q CB -0.789 28.055 28.738 0.178 0.000 0.911 191 Q HN 0.439 nan 8.270 nan 0.000 0.418 192 T N -2.857 111.752 114.554 0.091 0.000 2.857 192 T HA 0.013 4.363 4.350 0.000 0.000 0.266 192 T C 2.079 176.784 174.700 0.008 0.000 1.048 192 T CA 1.132 63.267 62.100 0.059 0.000 1.139 192 T CB -0.522 68.376 68.868 0.051 0.000 0.874 192 T HN 0.198 nan 8.240 nan 0.000 0.455 193 S N 1.724 117.417 115.700 -0.012 0.000 2.370 193 S HA 0.071 4.541 4.470 0.000 0.000 0.226 193 S C 1.916 176.433 174.600 -0.139 0.000 1.033 193 S CA 1.337 59.506 58.200 -0.050 0.000 1.011 193 S CB -0.448 62.733 63.200 -0.031 0.000 0.852 193 S HN 0.463 nan 8.310 nan 0.000 0.457 194 L N -1.315 119.739 121.223 -0.281 0.000 2.168 194 L HA 0.107 4.447 4.340 0.000 0.000 0.203 194 L C 1.433 177.889 176.870 -0.689 0.000 1.078 194 L CA 0.928 55.392 54.840 -0.626 0.000 0.780 194 L CB -0.249 41.169 42.059 -1.069 0.000 0.939 194 L HN 0.315 nan 8.230 nan 0.000 0.451 195 Y N -2.277 118.053 120.300 0.050 0.000 2.481 195 Y HA 0.316 4.866 4.550 0.000 0.000 0.247 195 Y C 1.533 177.426 175.900 -0.012 0.000 1.151 195 Y CA -0.431 57.638 58.100 -0.053 0.000 1.238 195 Y CB 0.166 38.479 38.460 -0.246 0.000 1.179 195 Y HN -0.210 nan 8.280 nan 0.000 0.524 196 V N -1.773 118.205 119.914 0.106 0.000 0.558 196 V HA -0.475 3.645 4.120 0.000 0.000 0.092 196 V C 0.729 176.875 176.094 0.087 0.000 2.022 196 V CA 1.890 64.248 62.300 0.096 0.000 3.478 196 V CB -1.247 30.652 31.823 0.128 0.000 0.770 196 V HN 0.344 nan 8.190 nan 0.000 0.801 197 Q N -0.120 119.730 119.800 0.083 0.000 2.304 197 Q HA 0.504 4.844 4.340 0.000 0.000 0.301 197 Q C 1.028 177.062 176.000 0.056 0.000 1.063 197 Q CA 0.973 56.808 55.803 0.052 0.000 0.947 197 Q CB 0.659 29.404 28.738 0.012 0.000 1.201 197 Q HN 0.730 nan 8.270 nan 0.000 0.389 198 A N 1.986 124.833 122.820 0.045 0.000 2.119 198 A HA 0.039 4.359 4.320 0.000 0.000 0.217 198 A C 0.688 178.294 177.584 0.038 0.000 1.153 198 A CA 1.036 53.100 52.037 0.046 0.000 0.692 198 A CB 0.379 19.401 19.000 0.037 0.000 0.799 198 A HN 0.435 nan 8.150 nan 0.000 0.458 199 S N -1.507 114.204 115.700 0.018 0.000 2.668 199 S HA 0.550 5.020 4.470 0.000 0.000 0.277 199 S C 0.055 174.632 174.600 -0.038 0.000 1.170 199 S CA -0.092 58.107 58.200 -0.001 0.000 0.994 199 S CB 0.726 63.928 63.200 0.004 0.000 1.051 199 S HN 0.693 nan 8.310 nan 0.000 0.484 200 G N 2.341 111.090 108.800 -0.085 0.000 2.532 200 G HA2 0.804 4.764 3.960 0.000 0.000 0.291 200 G HA3 0.804 4.764 3.960 0.000 0.000 0.291 200 G C -0.678 174.155 174.900 -0.111 0.000 1.349 200 G CA -0.665 44.341 45.100 -0.156 0.000 1.038 200 G HN 0.844 nan 8.290 nan 0.000 0.518 201 R N -2.019 118.407 120.500 -0.123 0.000 2.728 201 R HA 0.398 4.738 4.340 0.000 0.000 0.259 201 R C -2.477 173.770 176.300 -0.089 0.000 1.057 201 R CA -0.501 55.549 56.100 -0.083 0.000 0.908 201 R CB 1.416 31.683 30.300 -0.055 0.000 1.259 201 R HN 0.486 nan 8.270 nan 0.000 0.472 202 V N 2.444 122.305 119.914 -0.088 0.000 2.577 202 V HA 0.500 4.620 4.120 0.000 0.000 0.303 202 V C -0.646 175.348 176.094 -0.166 0.000 1.042 202 V CA -0.600 61.627 62.300 -0.123 0.000 0.872 202 V CB 2.136 33.901 31.823 -0.097 0.000 0.998 202 V HN 0.817 nan 8.190 nan 0.000 0.423 203 T N 4.266 118.702 114.554 -0.196 0.000 2.815 203 T HA 0.601 4.951 4.350 0.000 0.000 0.289 203 T C -0.514 174.006 174.700 -0.301 0.000 1.000 203 T CA -0.404 61.578 62.100 -0.197 0.000 0.958 203 T CB 1.568 70.366 68.868 -0.117 0.000 0.944 203 T HN 0.332 nan 8.240 nan 0.000 0.442 204 V N 3.952 123.633 119.914 -0.389 0.000 2.448 204 V HA 0.809 4.929 4.120 0.000 0.000 0.295 204 V C -0.140 175.826 176.094 -0.214 0.000 1.025 204 V CA -0.599 61.426 62.300 -0.458 0.000 0.859 204 V CB 1.631 32.879 31.823 -0.959 0.000 0.988 204 V HN 1.087 nan 8.190 nan 0.000 0.431 205 S N 2.454 118.057 115.700 -0.161 0.000 2.579 205 S HA 0.869 5.339 4.470 0.000 0.000 0.272 205 S C -0.435 174.127 174.600 -0.064 0.000 1.141 205 S CA -0.383 57.767 58.200 -0.083 0.000 0.843 205 S CB 2.318 65.475 63.200 -0.072 0.000 1.122 205 S HN 0.839 nan 8.310 nan 0.000 0.468 206 T N -1.055 113.481 114.554 -0.030 0.000 2.718 206 T HA 0.555 4.905 4.350 0.000 0.000 0.267 206 T C 0.790 175.479 174.700 -0.019 0.000 0.957 206 T CA -1.059 61.030 62.100 -0.019 0.000 1.025 206 T CB 0.855 69.730 68.868 0.011 0.000 1.355 206 T HN 0.557 nan 8.240 nan 0.000 0.572 207 R N 0.184 120.676 120.500 -0.014 0.000 2.148 207 R HA 0.066 4.406 4.340 0.000 0.000 0.223 207 R C 2.601 178.897 176.300 -0.008 0.000 1.088 207 R CA 1.139 57.230 56.100 -0.014 0.000 0.985 207 R CB -0.100 30.192 30.300 -0.014 0.000 0.880 207 R HN 0.678 nan 8.270 nan 0.000 0.451 208 R N -0.335 120.165 120.500 0.000 0.000 2.195 208 R HA 0.127 4.467 4.340 0.000 0.000 0.197 208 R C 0.779 177.082 176.300 0.006 0.000 0.990 208 R CA 0.464 56.567 56.100 0.005 0.000 1.048 208 R CB 0.185 30.493 30.300 0.013 0.000 0.997 208 R HN -0.034 nan 8.270 nan 0.000 0.502 209 S N -0.323 115.382 115.700 0.008 0.000 2.689 209 S HA 0.405 4.875 4.470 0.000 0.000 0.306 209 S C -0.830 173.766 174.600 -0.006 0.000 1.104 209 S CA -0.787 57.417 58.200 0.006 0.000 0.973 209 S CB 2.074 65.287 63.200 0.021 0.000 1.121 209 S HN 0.297 nan 8.310 nan 0.000 0.523 210 Q N 0.283 120.077 119.800 -0.011 0.000 2.438 210 Q HA 0.324 4.664 4.340 0.000 0.000 0.272 210 Q C -2.339 173.647 176.000 -0.024 0.000 0.994 210 Q CA -0.346 55.440 55.803 -0.027 0.000 0.887 210 Q CB 1.887 30.607 28.738 -0.030 0.000 1.432 210 Q HN 0.898 nan 8.270 nan 0.000 0.392 211 Q N 1.710 121.490 119.800 -0.033 0.000 2.271 211 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 211 Q C -1.549 174.415 176.000 -0.060 0.000 1.021 211 Q CA -0.586 55.204 55.803 -0.022 0.000 0.802 211 Q CB 2.854 31.637 28.738 0.073 0.000 1.282 211 Q HN 0.544 nan 8.270 nan 0.000 0.431 212 T N 3.041 117.556 114.554 -0.065 0.000 2.824 212 T HA 0.597 4.947 4.350 0.000 0.000 0.282 212 T C -0.646 174.007 174.700 -0.079 0.000 0.993 212 T CA -0.519 61.536 62.100 -0.075 0.000 0.967 212 T CB 0.698 69.531 68.868 -0.058 0.000 0.960 212 T HN 0.328 nan 8.240 nan 0.000 0.441 213 I N 3.660 124.181 120.570 -0.082 0.000 2.509 213 I HA 0.515 4.685 4.170 0.000 0.000 0.293 213 I C -0.732 175.369 176.117 -0.026 0.000 1.020 213 I CA -1.029 60.225 61.300 -0.076 0.000 1.088 213 I CB 1.784 39.696 38.000 -0.147 0.000 1.267 213 I HN 0.497 nan 8.210 nan 0.000 0.430 214 I N 7.694 128.272 120.570 0.013 0.000 2.404 214 I HA 0.432 4.602 4.170 0.000 0.000 0.293 214 I C -2.030 174.138 176.117 0.086 0.000 0.992 214 I CA -2.178 59.134 61.300 0.020 0.000 1.149 214 I CB 1.729 39.738 38.000 0.014 0.000 1.315 214 I HN 0.317 nan 8.210 nan 0.000 0.446 215 P HA 0.125 nan 4.420 nan 0.000 0.272 215 P C -1.209 176.227 177.300 0.226 0.000 1.230 215 P CA -0.334 62.874 63.100 0.180 0.000 0.788 215 P CB 0.644 32.344 31.700 0.000 0.000 0.949 216 N N 2.117 121.034 118.700 0.361 0.000 2.479 216 N HA 0.337 5.077 4.740 0.000 0.000 0.261 216 N C -0.030 175.518 175.510 0.064 0.000 0.979 216 N CA -0.448 52.644 53.050 0.071 0.000 0.930 216 N CB 1.135 39.544 38.487 -0.129 0.000 1.172 216 N HN 0.365 nan 8.380 nan 0.000 0.499 217 I N 1.115 121.719 120.570 0.056 0.000 2.519 217 I HA 0.494 4.664 4.170 0.000 0.000 0.287 217 I C 1.046 177.184 176.117 0.035 0.000 1.047 217 I CA 0.117 61.448 61.300 0.053 0.000 1.381 217 I CB 1.087 39.121 38.000 0.057 0.000 1.417 217 I HN 0.518 nan 8.210 nan 0.000 0.540 218 G N 3.041 111.866 108.800 0.042 0.000 2.368 218 G HA2 0.129 4.089 3.960 0.000 0.000 0.303 218 G HA3 0.129 4.089 3.960 0.000 0.000 0.303 218 G C -1.406 173.524 174.900 0.051 0.000 1.590 218 G CA -0.836 44.286 45.100 0.037 0.000 0.938 218 G HN 0.458 nan 8.290 nan 0.000 0.675 219 S N 0.579 116.314 115.700 0.058 0.000 2.499 219 S HA 0.663 5.133 4.470 0.000 0.000 0.275 219 S C 0.553 175.196 174.600 0.071 0.000 1.257 219 S CA -0.347 57.903 58.200 0.082 0.000 1.050 219 S CB 1.301 64.556 63.200 0.091 0.000 0.937 219 S HN 0.635 nan 8.310 nan 0.000 0.490 220 R N 1.937 122.488 120.500 0.086 0.000 2.875 220 R HA 0.606 4.946 4.340 0.000 0.000 0.251 220 R C -2.710 173.660 176.300 0.116 0.000 1.123 220 R CA -1.986 54.157 56.100 0.071 0.000 1.064 220 R CB -0.031 30.301 30.300 0.053 0.000 1.205 220 R HN 0.332 nan 8.270 nan 0.000 0.503 221 P HA 0.016 nan 4.420 nan 0.000 0.272 221 P C -0.961 176.476 177.300 0.228 0.000 1.223 221 P CA -0.286 62.902 63.100 0.147 0.000 0.784 221 P CB 0.367 32.119 31.700 0.086 0.000 0.923 222 W N 2.297 123.592 121.300 -0.008 0.000 2.381 222 W HA 0.273 4.933 4.660 0.000 0.000 0.321 222 W C -0.597 175.910 176.519 -0.019 0.000 1.407 222 W CA 0.765 58.103 57.345 -0.011 0.000 1.274 222 W CB 0.085 29.540 29.460 -0.009 0.000 1.310 222 W HN -0.011 nan 8.180 nan 0.000 0.551 223 V N 6.358 126.247 119.914 -0.042 0.000 2.525 223 V HA 0.301 4.421 4.120 0.000 0.000 0.299 223 V C 0.192 176.167 176.094 -0.197 0.000 1.034 223 V CA -1.521 60.743 62.300 -0.061 0.000 0.863 223 V CB 1.621 33.412 31.823 -0.054 0.000 0.999 223 V HN 0.570 nan 8.190 nan 0.000 0.423 224 R N 3.435 123.857 120.500 -0.130 0.000 3.516 224 R HA -0.226 4.114 4.340 0.000 0.000 0.271 224 R C 1.228 177.322 176.300 -0.343 0.000 1.098 224 R CA 0.933 56.934 56.100 -0.166 0.000 0.732 224 R CB -1.448 28.772 30.300 -0.133 0.000 1.152 224 R HN 1.654 nan 8.270 nan 0.000 0.455 225 G N -1.323 107.119 108.800 -0.598 0.000 2.179 225 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 225 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 225 G C 0.090 174.051 174.900 -1.566 0.000 0.977 225 G CA 0.355 44.671 45.100 -1.305 0.000 0.641 225 G HN 0.270 nan 8.290 nan 0.000 0.533 226 L N 0.477 121.061 121.223 -1.065 0.000 2.354 226 L HA 0.671 5.011 4.340 0.000 0.000 0.269 226 L C 1.287 177.852 176.870 -0.509 0.000 1.005 226 L CA -0.242 54.167 54.840 -0.718 0.000 0.819 226 L CB 2.148 43.899 42.059 -0.514 0.000 1.311 226 L HN 0.229 nan 8.230 nan 0.000 0.423 227 S N -1.863 113.704 115.700 -0.221 0.000 2.540 227 S HA 0.139 4.609 4.470 0.000 0.000 0.222 227 S C 0.553 175.185 174.600 0.055 0.000 1.008 227 S CA -0.323 57.889 58.200 0.021 0.000 0.939 227 S CB 0.187 63.516 63.200 0.215 0.000 0.865 227 S HN 0.611 nan 8.310 nan 0.000 0.499 228 S N 1.684 117.422 115.700 0.063 0.000 2.681 228 S HA 0.772 5.242 4.470 0.000 0.000 0.270 228 S C -0.139 174.595 174.600 0.223 0.000 1.209 228 S CA -0.859 57.432 58.200 0.151 0.000 0.988 228 S CB 0.814 64.163 63.200 0.248 0.000 1.006 228 S HN 0.298 nan 8.310 nan 0.000 0.558 229 R N -0.555 120.131 120.500 0.310 0.000 2.781 229 R HA 0.578 4.918 4.340 0.000 0.000 0.269 229 R C -1.390 175.167 176.300 0.428 0.000 1.025 229 R CA -0.757 55.586 56.100 0.405 0.000 0.914 229 R CB 1.027 31.500 30.300 0.288 0.000 1.236 229 R HN 0.580 nan 8.270 nan 0.000 0.465 230 I N 0.707 121.510 120.570 0.389 0.000 2.545 230 I HA 0.353 4.523 4.170 0.000 0.000 0.292 230 I C -0.275 175.965 176.117 0.205 0.000 1.040 230 I CA -0.539 60.877 61.300 0.193 0.000 1.068 230 I CB 2.139 40.200 38.000 0.102 0.000 1.251 230 I HN 0.365 nan 8.210 nan 0.000 0.424 231 S N 5.949 121.717 115.700 0.113 0.000 2.449 231 S HA 0.617 5.087 4.470 0.000 0.000 0.310 231 S C -0.194 174.314 174.600 -0.154 0.000 1.096 231 S CA -0.562 57.675 58.200 0.062 0.000 1.095 231 S CB 1.621 64.960 63.200 0.231 0.000 1.007 231 S HN 0.258 nan 8.310 nan 0.000 0.474 232 I N 3.462 123.843 120.570 -0.315 0.000 2.396 232 I HA 0.428 4.598 4.170 0.000 0.000 0.292 232 I C -0.532 175.108 176.117 -0.795 0.000 0.999 232 I CA -0.378 60.669 61.300 -0.421 0.000 1.310 232 I CB 0.239 38.060 38.000 -0.297 0.000 1.404 232 I HN 0.615 nan 8.210 nan 0.000 0.496 233 Y N 4.219 124.178 120.300 -0.568 0.000 2.665 233 Y HA 0.610 5.160 4.550 0.000 0.000 0.336 233 Y C -0.372 175.158 175.900 -0.615 0.000 1.085 233 Y CA -0.682 56.962 58.100 -0.761 0.000 1.096 233 Y CB 1.879 39.404 38.460 -1.558 0.000 1.301 233 Y HN 0.672 nan 8.280 nan 0.000 0.493 234 W N -1.277 119.816 121.300 -0.345 0.000 3.118 234 W HA 0.835 5.495 4.660 -0.000 0.000 0.328 234 W C -2.179 174.508 176.519 0.279 0.000 1.239 234 W CA -1.067 56.255 57.345 -0.039 0.000 1.176 234 W CB 1.440 30.887 29.460 -0.022 0.000 1.433 234 W HN 0.371 nan 8.180 nan 0.000 0.562 235 T N 2.977 117.921 114.554 0.650 0.000 3.071 235 T HA 0.471 4.821 4.350 0.000 0.000 0.311 235 T C -1.041 173.977 174.700 0.531 0.000 1.042 235 T CA -0.540 61.862 62.100 0.505 0.000 1.028 235 T CB 1.163 70.330 68.868 0.499 0.000 1.068 235 T HN 0.449 nan 8.240 nan 0.000 0.451 236 I N 2.837 123.652 120.570 0.408 0.000 2.336 236 I HA 0.460 4.630 4.170 0.000 0.000 0.292 236 I C -0.420 175.854 176.117 0.263 0.000 0.991 236 I CA -0.912 60.596 61.300 0.346 0.000 1.227 236 I CB 1.496 39.669 38.000 0.288 0.000 1.366 236 I HN 0.285 nan 8.210 nan 0.000 0.466 237 V N 7.195 127.266 119.914 0.261 0.000 2.357 237 V HA 0.303 4.423 4.120 0.000 0.000 0.284 237 V C 0.181 176.322 176.094 0.078 0.000 1.018 237 V CA -0.895 61.505 62.300 0.168 0.000 0.841 237 V CB 1.240 33.193 31.823 0.217 0.000 0.991 237 V HN 0.638 nan 8.190 nan 0.000 0.437 238 K N 5.086 125.514 120.400 0.045 0.000 2.154 238 K HA 0.379 4.699 4.320 0.000 0.000 0.264 238 K C -2.545 174.026 176.600 -0.050 0.000 1.008 238 K CA -1.660 54.632 56.287 0.009 0.000 0.937 238 K CB 0.691 33.205 32.500 0.023 0.000 1.002 238 K HN 0.353 nan 8.250 nan 0.000 0.469 239 P HA -0.139 nan 4.420 nan 0.000 0.261 239 P C 0.538 177.784 177.300 -0.090 0.000 1.173 239 P CA 1.241 64.258 63.100 -0.137 0.000 0.760 239 P CB 0.378 32.004 31.700 -0.123 0.000 0.783 240 G N 1.603 110.343 108.800 -0.101 0.000 2.253 240 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 240 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 240 G C 0.355 175.221 174.900 -0.056 0.000 0.998 240 G CA 0.062 45.119 45.100 -0.071 0.000 0.621 240 G HN 0.566 nan 8.290 nan 0.000 0.524 241 D N -0.354 120.016 120.400 -0.050 0.000 2.423 241 D HA 0.618 5.258 4.640 0.000 0.000 0.255 241 D C 0.061 176.337 176.300 -0.040 0.000 1.174 241 D CA 0.294 54.275 54.000 -0.033 0.000 1.008 241 D CB 1.766 42.559 40.800 -0.011 0.000 1.101 241 D HN 0.504 nan 8.370 nan 0.000 0.516 242 V N 1.923 121.815 119.914 -0.035 0.000 2.789 242 V HA 0.451 4.571 4.120 0.000 0.000 0.311 242 V C -1.204 174.859 176.094 -0.051 0.000 1.073 242 V CA -0.802 61.470 62.300 -0.047 0.000 0.921 242 V CB 1.939 33.731 31.823 -0.051 0.000 1.009 242 V HN 0.405 nan 8.190 nan 0.000 0.426 243 L N 6.924 128.102 121.223 -0.076 0.000 2.289 243 L HA 0.772 5.112 4.340 0.000 0.000 0.285 243 L C -0.856 175.949 176.870 -0.109 0.000 1.049 243 L CA 0.276 55.039 54.840 -0.128 0.000 0.804 243 L CB 1.611 43.497 42.059 -0.289 0.000 1.195 243 L HN 0.527 nan 8.230 nan 0.000 0.428 244 V N 6.669 126.514 119.914 -0.114 0.000 2.531 244 V HA 0.487 4.607 4.120 0.000 0.000 0.301 244 V C -0.232 175.786 176.094 -0.127 0.000 1.034 244 V CA -0.450 61.794 62.300 -0.093 0.000 0.865 244 V CB 1.805 33.583 31.823 -0.075 0.000 0.995 244 V HN 0.602 nan 8.190 nan 0.000 0.424 245 I N 4.852 125.368 120.570 -0.090 0.000 2.389 245 I HA 0.472 4.642 4.170 0.000 0.000 0.288 245 I C -0.354 175.742 176.117 -0.035 0.000 0.999 245 I CA -0.318 60.916 61.300 -0.109 0.000 1.129 245 I CB 1.652 39.638 38.000 -0.025 0.000 1.288 245 I HN 0.576 nan 8.210 nan 0.000 0.444 246 N N 4.648 123.305 118.700 -0.072 0.000 2.346 246 N HA 0.517 5.257 4.740 0.000 0.000 0.289 246 N C -1.630 173.867 175.510 -0.020 0.000 1.027 246 N CA 0.005 53.041 53.050 -0.023 0.000 0.864 246 N CB 2.219 40.683 38.487 -0.040 0.000 1.370 246 N HN 0.627 nan 8.380 nan 0.000 0.481 247 S N 2.131 117.858 115.700 0.046 0.000 2.558 247 S HA 0.274 4.744 4.470 0.000 0.000 0.277 247 S C -1.118 173.570 174.600 0.146 0.000 1.143 247 S CA -0.696 57.535 58.200 0.051 0.000 0.865 247 S CB 0.614 63.836 63.200 0.037 0.000 1.102 247 S HN 0.718 nan 8.310 nan 0.000 0.454 248 N N 1.826 120.576 118.700 0.083 0.000 2.291 248 N HA 0.419 5.159 4.740 0.000 0.000 0.244 248 N C 0.115 175.527 175.510 -0.163 0.000 1.216 248 N CA 0.254 53.391 53.050 0.144 0.000 0.879 248 N CB 0.871 39.408 38.487 0.083 0.000 1.167 248 N HN 1.102 nan 8.380 nan 0.000 0.515 249 G N 0.243 108.801 108.800 -0.402 0.000 2.352 249 G HA2 0.232 4.192 3.960 0.000 0.000 0.303 249 G HA3 0.232 4.192 3.960 0.000 0.000 0.303 249 G C -0.717 173.781 174.900 -0.670 0.000 1.593 249 G CA -0.504 44.046 45.100 -0.916 0.000 0.963 249 G HN 0.053 nan 8.290 nan 0.000 0.685 250 N N -2.584 115.447 118.700 -1.114 0.000 2.909 250 N HA -0.184 4.556 4.740 0.000 0.000 0.242 250 N C 0.302 175.606 175.510 -0.344 0.000 0.975 250 N CA 1.166 53.666 53.050 -0.917 0.000 0.921 250 N CB -1.043 37.078 38.487 -0.609 0.000 1.112 250 N HN 1.153 nan 8.380 nan 0.000 0.581 251 L N 1.445 122.561 121.223 -0.179 0.000 2.410 251 L HA 0.305 4.645 4.340 0.000 0.000 0.273 251 L C -0.177 176.675 176.870 -0.030 0.000 1.144 251 L CA 0.099 54.903 54.840 -0.061 0.000 0.863 251 L CB 0.318 42.341 42.059 -0.060 0.000 1.140 251 L HN 0.066 nan 8.230 nan 0.000 0.463 252 I N 6.531 127.101 120.570 -0.000 0.000 2.412 252 I HA 0.333 4.503 4.170 0.000 0.000 0.279 252 I C 0.616 176.750 176.117 0.027 0.000 1.063 252 I CA -0.390 60.917 61.300 0.011 0.000 1.193 252 I CB 0.198 38.215 38.000 0.028 0.000 1.370 252 I HN 0.771 nan 8.210 nan 0.000 0.479 253 A N 9.927 132.648 122.820 -0.164 0.000 2.425 253 A HA 0.551 4.871 4.320 0.000 0.000 0.242 253 A C -2.207 175.362 177.584 -0.025 0.000 1.077 253 A CA -0.698 51.165 52.037 -0.289 0.000 0.781 253 A CB -0.287 18.091 19.000 -1.037 0.000 1.020 253 A HN 0.425 nan 8.150 nan 0.000 0.494 254 P HA 0.335 nan 4.420 nan 0.000 0.279 254 P C -0.375 177.082 177.300 0.261 0.000 1.252 254 P CA -0.384 62.868 63.100 0.252 0.000 0.811 254 P CB 1.177 33.105 31.700 0.380 0.000 1.035 255 R N 0.433 121.246 120.500 0.521 0.000 2.334 255 R HA 0.409 4.749 4.340 0.000 0.000 0.212 255 R C 1.063 177.776 176.300 0.689 0.000 0.897 255 R CA 0.211 56.684 56.100 0.623 0.000 1.056 255 R CB 0.526 31.150 30.300 0.539 0.000 1.046 255 R HN 0.726 nan 8.270 nan 0.000 0.513 256 G N 0.007 109.165 108.800 0.597 0.000 2.399 256 G HA2 0.116 4.076 3.960 0.000 0.000 0.256 256 G HA3 0.116 4.076 3.960 0.000 0.000 0.256 256 G C -1.985 172.776 174.900 -0.233 0.000 1.236 256 G CA -0.730 44.384 45.100 0.023 0.000 0.914 256 G HN 0.131 nan 8.290 nan 0.000 0.482 257 Y N -1.150 118.634 120.300 -0.860 0.000 2.605 257 Y HA 0.861 5.411 4.550 0.000 0.000 0.343 257 Y C -1.257 174.269 175.900 -0.624 0.000 1.036 257 Y CA -2.245 55.425 58.100 -0.716 0.000 1.065 257 Y CB 1.301 39.231 38.460 -0.883 0.000 1.288 257 Y HN 0.421 nan 8.280 nan 0.000 0.481 258 F N 1.774 121.740 119.950 0.027 0.000 2.399 258 F HA 0.479 5.006 4.527 -0.000 0.000 0.334 258 F C 0.407 176.304 175.800 0.162 0.000 1.097 258 F CA -0.833 57.209 58.000 0.071 0.000 1.076 258 F CB 1.482 40.563 39.000 0.134 0.000 1.162 258 F HN 0.332 nan 8.300 nan 0.000 0.495 259 K N 3.526 124.047 120.400 0.200 0.000 2.270 259 K HA 0.387 4.707 4.320 0.000 0.000 0.276 259 K C -0.434 176.217 176.600 0.084 0.000 1.023 259 K CA -0.155 56.193 56.287 0.102 0.000 0.955 259 K CB 0.850 33.265 32.500 -0.142 0.000 0.975 259 K HN 0.617 nan 8.250 nan 0.000 0.471 260 M N 2.973 122.620 119.600 0.077 0.000 2.404 260 M HA 0.390 4.870 4.480 0.000 0.000 0.338 260 M C -0.127 176.169 176.300 -0.007 0.000 1.150 260 M CA -0.467 54.862 55.300 0.048 0.000 1.016 260 M CB 1.842 34.500 32.600 0.096 0.000 1.672 260 M HN 0.411 nan 8.290 nan 0.000 0.448 261 R N 0.173 120.650 120.500 -0.039 0.000 2.867 261 R HA 0.702 5.042 4.340 0.000 0.000 0.268 261 R C -0.974 175.304 176.300 -0.037 0.000 1.014 261 R CA -0.915 55.154 56.100 -0.052 0.000 0.946 261 R CB 2.280 32.519 30.300 -0.102 0.000 1.208 261 R HN 0.703 nan 8.270 nan 0.000 0.477 262 T N -1.255 113.284 114.554 -0.026 0.000 2.841 262 T HA 0.843 5.193 4.350 0.000 0.000 0.283 262 T C 0.096 174.785 174.700 -0.019 0.000 1.000 262 T CA -0.636 61.456 62.100 -0.013 0.000 0.977 262 T CB 2.099 70.970 68.868 0.005 0.000 0.979 262 T HN 0.822 nan 8.240 nan 0.000 0.446 263 G N 1.665 110.458 108.800 -0.012 0.000 2.364 263 G HA2 0.351 4.311 3.960 0.000 0.000 0.286 263 G HA3 0.351 4.311 3.960 0.000 0.000 0.286 263 G C -0.408 174.504 174.900 0.021 0.000 1.241 263 G CA -0.410 44.688 45.100 -0.004 0.000 0.887 263 G HN 0.803 nan 8.290 nan 0.000 0.484 264 K N -0.020 120.406 120.400 0.044 0.000 2.417 264 K HA 0.360 4.680 4.320 0.000 0.000 0.196 264 K C 0.431 177.155 176.600 0.208 0.000 1.023 264 K CA 0.216 56.556 56.287 0.088 0.000 1.122 264 K CB 0.224 32.771 32.500 0.079 0.000 0.850 264 K HN 0.187 nan 8.250 nan 0.000 0.521 265 S N 0.869 116.652 115.700 0.138 0.000 2.579 265 S HA 0.161 4.631 4.470 0.000 0.000 0.275 265 S C -0.200 174.559 174.600 0.265 0.000 1.345 265 S CA -0.499 57.807 58.200 0.176 0.000 1.031 265 S CB 1.270 64.435 63.200 -0.058 0.000 0.892 265 S HN 0.433 nan 8.310 nan 0.000 0.529 266 S N 0.365 116.248 115.700 0.305 0.000 2.757 266 S HA 0.742 5.212 4.470 0.000 0.000 0.285 266 S C -1.764 172.918 174.600 0.136 0.000 1.196 266 S CA -0.764 57.568 58.200 0.219 0.000 0.856 266 S CB 0.735 64.090 63.200 0.259 0.000 1.212 266 S HN 0.659 nan 8.310 nan 0.000 0.516 267 I N 1.727 122.316 120.570 0.032 0.000 2.769 267 I HA 0.691 4.861 4.170 0.000 0.000 0.298 267 I C -1.309 174.783 176.117 -0.042 0.000 1.128 267 I CA -0.756 60.522 61.300 -0.037 0.000 1.031 267 I CB 1.882 39.832 38.000 -0.085 0.000 1.235 267 I HN 0.839 nan 8.210 nan 0.000 0.423 268 M N 6.230 125.793 119.600 -0.060 0.000 2.433 268 M HA 0.538 5.018 4.480 0.000 0.000 0.290 268 M C -1.687 174.582 176.300 -0.051 0.000 1.173 268 M CA -0.668 54.600 55.300 -0.053 0.000 0.905 268 M CB 2.395 34.952 32.600 -0.071 0.000 1.692 268 M HN 0.528 nan 8.290 nan 0.000 0.462 269 R N 2.422 122.900 120.500 -0.037 0.000 2.229 269 R HA 0.592 4.932 4.340 0.000 0.000 0.328 269 R C -1.067 175.210 176.300 -0.038 0.000 1.009 269 R CA -0.329 55.750 56.100 -0.035 0.000 0.864 269 R CB 1.573 31.858 30.300 -0.025 0.000 1.085 269 R HN 0.659 nan 8.270 nan 0.000 0.453 270 S N 1.177 116.850 115.700 -0.045 0.000 2.556 270 S HA 0.142 4.612 4.470 0.000 0.000 0.280 270 S C -1.038 173.538 174.600 -0.040 0.000 1.141 270 S CA -0.812 57.365 58.200 -0.039 0.000 0.883 270 S CB 1.389 64.563 63.200 -0.043 0.000 1.103 270 S HN 0.611 nan 8.310 nan 0.000 0.453 271 D N 2.188 122.573 120.400 -0.026 0.000 2.424 271 D HA 0.289 4.929 4.640 0.000 0.000 0.220 271 D C 0.534 176.823 176.300 -0.018 0.000 1.150 271 D CA 0.091 54.078 54.000 -0.021 0.000 0.831 271 D CB 0.974 41.768 40.800 -0.011 0.000 0.981 271 D HN 0.633 nan 8.370 nan 0.000 0.500 272 A N 1.990 124.797 122.820 -0.020 0.000 2.401 272 A HA 0.423 4.743 4.320 0.000 0.000 0.259 272 A C -2.251 175.323 177.584 -0.017 0.000 1.103 272 A CA -0.926 51.103 52.037 -0.013 0.000 0.789 272 A CB 0.212 19.208 19.000 -0.008 0.000 1.035 272 A HN -0.109 nan 8.150 nan 0.000 0.491 273 P HA 0.163 nan 4.420 nan 0.000 0.267 273 P C -0.688 176.606 177.300 -0.010 0.000 1.200 273 P CA 0.307 63.401 63.100 -0.009 0.000 0.772 273 P CB 0.390 32.089 31.700 -0.002 0.000 0.855 274 I N 2.405 122.968 120.570 -0.012 0.000 2.321 274 I HA 0.268 4.438 4.170 0.000 0.000 0.291 274 I C 0.405 176.522 176.117 -0.000 0.000 0.998 274 I CA -0.142 61.153 61.300 -0.009 0.000 1.227 274 I CB 1.118 39.107 38.000 -0.019 0.000 1.368 274 I HN 0.295 nan 8.210 nan 0.000 0.466 275 D N 3.687 124.091 120.400 0.007 0.000 2.374 275 D HA 0.365 5.005 4.640 0.000 0.000 0.239 275 D C -0.777 175.530 176.300 0.012 0.000 0.991 275 D CA -0.304 53.701 54.000 0.009 0.000 0.960 275 D CB 1.883 42.689 40.800 0.010 0.000 1.284 275 D HN 0.292 nan 8.370 nan 0.000 0.512 276 T N 1.458 116.018 114.554 0.010 0.000 2.723 276 T HA 0.547 4.897 4.350 0.000 0.000 0.297 276 T C -0.202 174.505 174.700 0.011 0.000 0.925 276 T CA -0.297 61.810 62.100 0.011 0.000 1.030 276 T CB -0.848 68.025 68.868 0.008 0.000 0.905 276 T HN 0.553 nan 8.240 nan 0.000 0.502 277 c N 2.079 120.688 118.600 0.014 0.000 3.253 277 c HA 0.700 5.270 4.570 0.000 0.000 0.361 277 c C -1.583 172.515 174.090 0.014 0.000 1.498 277 c CA -1.362 54.975 56.329 0.014 0.000 1.163 277 c CB 0.338 42.858 42.510 0.017 0.000 1.687 277 c HN 0.728 nan 8.230 nan 0.000 0.430 278 I N 1.598 122.176 120.570 0.013 0.000 2.499 278 I HA 0.659 4.829 4.170 0.000 0.000 0.288 278 I C -0.393 175.736 176.117 0.020 0.000 1.048 278 I CA -0.003 61.302 61.300 0.008 0.000 1.062 278 I CB 1.780 39.778 38.000 -0.004 0.000 1.238 278 I HN 0.838 nan 8.210 nan 0.000 0.426 279 S N 3.942 119.662 115.700 0.033 0.000 2.605 279 S HA 0.218 4.688 4.470 0.000 0.000 0.279 279 S C 0.396 175.061 174.600 0.109 0.000 1.166 279 S CA -0.538 57.698 58.200 0.061 0.000 0.975 279 S CB 1.307 64.550 63.200 0.072 0.000 1.111 279 S HN 0.624 nan 8.310 nan 0.000 0.465 280 E N 1.178 121.438 120.200 0.101 0.000 2.153 280 E HA -0.047 4.303 4.350 0.000 0.000 0.194 280 E C 0.856 177.628 176.600 0.287 0.000 0.988 280 E CA 0.795 57.306 56.400 0.185 0.000 0.811 280 E CB -0.016 29.744 29.700 0.099 0.000 0.746 280 E HN 0.514 nan 8.360 nan 0.000 0.466 281 c N 1.198 119.899 118.600 0.169 0.000 2.329 281 c HA 0.601 5.171 4.570 0.000 0.000 0.329 281 c C -0.152 174.018 174.090 0.133 0.000 1.275 281 c CA -0.716 55.693 56.329 0.135 0.000 1.726 281 c CB -0.779 41.782 42.510 0.085 0.000 2.291 281 c HN 0.112 nan 8.230 nan 0.000 0.514 282 I N 5.728 126.379 120.570 0.135 0.000 2.545 282 I HA 0.523 4.693 4.170 0.000 0.000 0.292 282 I C 0.347 176.517 176.117 0.087 0.000 1.040 282 I CA 0.060 61.427 61.300 0.112 0.000 1.068 282 I CB 2.463 40.532 38.000 0.115 0.000 1.251 282 I HN 0.788 nan 8.210 nan 0.000 0.424 283 T N 1.349 115.939 114.554 0.059 0.000 2.887 283 T HA 0.477 4.827 4.350 0.000 0.000 0.292 283 T C -2.489 172.224 174.700 0.021 0.000 1.087 283 T CA -2.052 60.073 62.100 0.042 0.000 1.009 283 T CB 2.158 71.054 68.868 0.046 0.000 1.203 283 T HN 0.167 nan 8.240 nan 0.000 0.518 284 P HA 0.026 nan 4.420 nan 0.000 0.222 284 P C 0.739 178.039 177.300 -0.000 0.000 1.147 284 P CA 0.829 63.925 63.100 -0.007 0.000 0.790 284 P CB -0.161 31.531 31.700 -0.014 0.000 0.780 285 N N -1.140 117.567 118.700 0.011 0.000 2.457 285 N HA 0.189 4.929 4.740 0.000 0.000 0.180 285 N C 0.946 176.467 175.510 0.019 0.000 1.050 285 N CA 1.054 54.114 53.050 0.016 0.000 0.906 285 N CB -0.022 38.481 38.487 0.028 0.000 0.968 285 N HN 0.123 nan 8.380 nan 0.000 0.445 286 G N -1.441 107.372 108.800 0.022 0.000 2.353 286 G HA2 -0.031 3.929 3.960 0.000 0.000 0.424 286 G HA3 -0.031 3.929 3.960 0.000 0.000 0.424 286 G C -1.051 173.872 174.900 0.039 0.000 1.320 286 G CA -0.896 44.219 45.100 0.025 0.000 0.995 286 G HN 0.015 nan 8.290 nan 0.000 0.580 287 S N -0.641 115.086 115.700 0.045 0.000 2.585 287 S HA 0.676 5.146 4.470 0.000 0.000 0.273 287 S C 0.575 175.207 174.600 0.054 0.000 1.339 287 S CA 0.554 58.790 58.200 0.059 0.000 1.028 287 S CB 0.507 63.745 63.200 0.064 0.000 0.906 287 S HN 1.353 nan 8.310 nan 0.000 0.528 288 I N -0.938 119.668 120.570 0.060 0.000 2.802 288 I HA 0.619 4.789 4.170 0.000 0.000 0.298 288 I C -2.919 173.229 176.117 0.050 0.000 1.176 288 I CA -2.918 58.414 61.300 0.053 0.000 1.025 288 I CB 2.366 40.401 38.000 0.059 0.000 1.243 288 I HN 0.344 nan 8.210 nan 0.000 0.424 289 P HA 0.139 nan 4.420 nan 0.000 0.272 289 P C -0.757 176.560 177.300 0.028 0.000 1.230 289 P CA -0.155 62.964 63.100 0.032 0.000 0.788 289 P CB 0.455 32.170 31.700 0.024 0.000 0.949 290 N N -0.014 118.698 118.700 0.020 0.000 2.416 290 N HA -0.022 4.718 4.740 0.000 0.000 0.267 290 N C 0.396 175.899 175.510 -0.011 0.000 1.294 290 N CA -0.311 52.743 53.050 0.007 0.000 0.891 290 N CB -0.577 37.917 38.487 0.012 0.000 1.238 290 N HN 0.346 nan 8.380 nan 0.000 0.508 291 D N 0.026 120.420 120.400 -0.009 0.000 2.234 291 D HA -0.086 4.554 4.640 0.000 0.000 0.205 291 D C -0.098 176.181 176.300 -0.035 0.000 0.962 291 D CA 0.560 54.549 54.000 -0.018 0.000 0.855 291 D CB 0.306 41.101 40.800 -0.008 0.000 0.951 291 D HN 0.203 nan 8.370 nan 0.000 0.500 292 K N 1.453 121.833 120.400 -0.033 0.000 2.143 292 K HA 0.190 4.510 4.320 0.000 0.000 0.272 292 K C -1.608 174.917 176.600 -0.125 0.000 1.001 292 K CA -1.730 54.524 56.287 -0.055 0.000 0.915 292 K CB 1.978 34.472 32.500 -0.010 0.000 1.047 292 K HN -0.110 nan 8.250 nan 0.000 0.458 293 P HA -0.087 nan 4.420 nan 0.000 0.225 293 P C -0.396 176.501 177.300 -0.671 0.000 1.156 293 P CA 1.162 63.942 63.100 -0.533 0.000 0.787 293 P CB 0.317 31.540 31.700 -0.795 0.000 0.802 294 F N -0.118 119.829 119.950 -0.006 0.000 2.611 294 F HA 0.541 5.068 4.527 -0.000 0.000 0.324 294 F C 0.283 176.073 175.800 -0.016 0.000 1.061 294 F CA -0.862 57.127 58.000 -0.018 0.000 0.954 294 F CB 1.284 40.258 39.000 -0.044 0.000 1.301 294 F HN -0.234 nan 8.300 nan 0.000 0.482 295 Q N -0.357 119.554 119.800 0.185 0.000 2.482 295 Q HA 0.358 4.698 4.340 0.000 0.000 0.286 295 Q C -1.503 174.504 176.000 0.010 0.000 1.007 295 Q CA -0.830 55.035 55.803 0.105 0.000 0.801 295 Q CB 1.933 30.748 28.738 0.128 0.000 1.455 295 Q HN 0.641 nan 8.270 nan 0.000 0.398 296 N N 0.759 119.472 118.700 0.021 0.000 2.305 296 N HA 0.135 4.875 4.740 0.000 0.000 0.248 296 N C -0.296 175.331 175.510 0.195 0.000 1.290 296 N CA 0.161 53.186 53.050 -0.042 0.000 0.873 296 N CB 0.816 39.252 38.487 -0.086 0.000 1.261 296 N HN 0.430 nan 8.380 nan 0.000 0.504 297 V N 0.541 120.595 119.914 0.234 0.000 2.273 297 V HA 0.107 4.227 4.120 0.000 0.000 0.242 297 V C 0.759 176.970 176.094 0.195 0.000 1.035 297 V CA 1.057 63.467 62.300 0.183 0.000 1.013 297 V CB -0.218 31.679 31.823 0.122 0.000 0.652 297 V HN 0.398 nan 8.190 nan 0.000 0.452 298 N N -0.802 118.012 118.700 0.189 0.000 2.446 298 N HA 0.145 4.885 4.740 0.000 0.000 0.272 298 N C 0.307 175.656 175.510 -0.269 0.000 1.127 298 N CA -0.328 52.698 53.050 -0.040 0.000 0.896 298 N CB 2.000 40.473 38.487 -0.023 0.000 1.658 298 N HN 0.271 nan 8.380 nan 0.000 0.483 299 K N 1.227 121.207 120.400 -0.699 0.000 2.366 299 K HA 0.172 4.492 4.320 0.000 0.000 0.198 299 K C 0.334 176.790 176.600 -0.240 0.000 1.044 299 K CA 0.670 56.528 56.287 -0.716 0.000 0.973 299 K CB 0.192 32.222 32.500 -0.783 0.000 0.767 299 K HN 0.416 nan 8.250 nan 0.000 0.475 300 I N 3.375 123.849 120.570 -0.160 0.000 2.301 300 I HA 0.073 4.243 4.170 0.000 0.000 0.292 300 I C -0.061 176.050 176.117 -0.010 0.000 1.046 300 I CA -0.405 60.857 61.300 -0.062 0.000 1.282 300 I CB 1.258 39.227 38.000 -0.051 0.000 1.409 300 I HN 0.219 nan 8.210 nan 0.000 0.484 301 T N 2.515 117.083 114.554 0.024 0.000 2.865 301 T HA 0.580 4.930 4.350 0.000 0.000 0.294 301 T C -1.196 173.565 174.700 0.102 0.000 1.119 301 T CA -0.888 61.248 62.100 0.059 0.000 1.007 301 T CB 2.180 71.079 68.868 0.052 0.000 1.225 301 T HN 0.369 nan 8.240 nan 0.000 0.515 302 Y N -0.108 120.167 120.300 -0.042 0.000 2.401 302 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 302 Y C 0.167 175.991 175.900 -0.127 0.000 1.071 302 Y CA 0.805 58.852 58.100 -0.089 0.000 1.049 302 Y CB 1.207 39.596 38.460 -0.120 0.000 1.239 302 Y HN 1.548 nan 8.280 nan 0.000 0.437 303 G N 2.604 111.034 108.800 -0.617 0.000 2.500 303 G HA2 0.263 4.223 3.960 0.000 0.000 0.209 303 G HA3 0.263 4.223 3.960 0.000 0.000 0.209 303 G C -1.065 173.762 174.900 -0.122 0.000 1.283 303 G CA -0.490 44.396 45.100 -0.357 0.000 0.960 303 G HN 1.450 nan 8.290 nan 0.000 0.528 304 A N -0.536 122.282 122.820 -0.002 0.000 2.544 304 A HA 0.566 4.886 4.320 0.000 0.000 0.301 304 A C 0.502 178.095 177.584 0.015 0.000 1.368 304 A CA 0.806 52.845 52.037 0.003 0.000 1.045 304 A CB -0.929 18.085 19.000 0.024 0.000 1.129 304 A HN 1.652 nan 8.150 nan 0.000 0.540 305 c N 3.011 121.613 118.600 0.003 0.000 2.614 305 c HA 0.661 5.231 4.570 0.000 0.000 0.320 305 c C -2.235 171.866 174.090 0.018 0.000 1.200 305 c CA -0.952 55.391 56.329 0.023 0.000 1.700 305 c CB 1.576 44.108 42.510 0.037 0.000 2.275 305 c HN 0.712 nan 8.230 nan 0.000 0.492 306 P HA 0.215 nan 4.420 nan 0.000 0.272 306 P C -0.767 176.580 177.300 0.080 0.000 1.223 306 P CA -0.117 62.987 63.100 0.008 0.000 0.784 306 P CB 0.418 32.133 31.700 0.025 0.000 0.923 307 K N 1.261 121.725 120.400 0.106 0.000 2.270 307 K HA 0.136 4.456 4.320 0.000 0.000 0.276 307 K C -0.265 176.508 176.600 0.289 0.000 1.023 307 K CA -0.227 56.195 56.287 0.224 0.000 0.955 307 K CB 0.158 32.830 32.500 0.288 0.000 0.975 307 K HN 0.412 nan 8.250 nan 0.000 0.471 308 Y N 3.336 123.715 120.300 0.131 0.000 2.402 308 Y HA 0.219 4.769 4.550 0.000 0.000 0.333 308 Y C -0.268 175.671 175.900 0.065 0.000 1.076 308 Y CA -0.353 57.803 58.100 0.093 0.000 1.299 308 Y CB 0.414 38.907 38.460 0.055 0.000 1.197 308 Y HN 0.295 nan 8.280 nan 0.000 0.517 309 V N 3.246 122.733 119.914 -0.711 0.000 3.040 309 V HA 0.499 4.619 4.120 0.000 0.000 0.312 309 V C 0.251 175.894 176.094 -0.750 0.000 1.115 309 V CA -1.254 60.709 62.300 -0.561 0.000 0.998 309 V CB 2.271 33.842 31.823 -0.420 0.000 1.042 309 V HN 0.761 nan 8.190 nan 0.000 0.433 310 K N -0.055 120.105 120.400 -0.400 0.000 2.288 310 K HA 0.071 4.391 4.320 0.000 0.000 0.201 310 K C 0.368 176.855 176.600 -0.189 0.000 1.048 310 K CA 0.691 56.832 56.287 -0.243 0.000 0.956 310 K CB -0.024 32.416 32.500 -0.099 0.000 0.746 310 K HN 0.750 nan 8.250 nan 0.000 0.461 311 Q N 0.732 120.412 119.800 -0.201 0.000 2.340 311 Q HA 0.024 4.364 4.340 0.000 0.000 0.249 311 Q C 0.421 176.352 176.000 -0.116 0.000 0.957 311 Q CA 0.098 55.819 55.803 -0.137 0.000 0.882 311 Q CB 0.635 29.289 28.738 -0.140 0.000 1.235 311 Q HN 0.318 nan 8.270 nan 0.000 0.439 312 N N -1.035 117.625 118.700 -0.066 0.000 2.236 312 N HA 0.062 4.802 4.740 0.000 0.000 0.196 312 N C -0.501 174.997 175.510 -0.021 0.000 1.114 312 N CA -0.132 52.896 53.050 -0.038 0.000 0.859 312 N CB 0.957 39.433 38.487 -0.019 0.000 0.982 312 N HN 0.374 nan 8.380 nan 0.000 0.493 313 T N 0.055 114.593 114.554 -0.027 0.000 3.291 313 T HA 0.395 4.745 4.350 0.000 0.000 0.344 313 T C -2.322 172.368 174.700 -0.016 0.000 1.293 313 T CA -0.684 61.410 62.100 -0.010 0.000 1.108 313 T CB 0.833 69.698 68.868 -0.005 0.000 1.231 313 T HN 0.106 nan 8.240 nan 0.000 0.474 314 L N 5.034 126.261 121.223 0.006 0.000 2.568 314 L HA 0.477 4.817 4.340 0.000 0.000 0.262 314 L C -0.605 176.285 176.870 0.033 0.000 0.980 314 L CA -0.998 53.848 54.840 0.009 0.000 0.882 314 L CB 1.776 43.836 42.059 0.002 0.000 1.198 314 L HN 0.422 nan 8.230 nan 0.000 0.425 315 K N 3.328 123.740 120.400 0.021 0.000 2.201 315 K HA 0.479 4.799 4.320 0.000 0.000 0.278 315 K C -0.658 175.958 176.600 0.026 0.000 1.027 315 K CA -0.668 55.633 56.287 0.023 0.000 0.909 315 K CB 2.507 35.015 32.500 0.014 0.000 1.062 315 K HN 0.301 nan 8.250 nan 0.000 0.465 316 L N 2.226 123.468 121.223 0.031 0.000 2.272 316 L HA 0.354 4.694 4.340 0.000 0.000 0.289 316 L C -0.349 176.534 176.870 0.022 0.000 1.032 316 L CA -0.257 54.601 54.840 0.030 0.000 0.810 316 L CB 1.254 43.334 42.059 0.036 0.000 1.205 316 L HN 0.746 nan 8.230 nan 0.000 0.422 317 A N 2.963 125.793 122.820 0.018 0.000 2.524 317 A HA 0.423 4.743 4.320 0.000 0.000 0.250 317 A C 0.798 178.393 177.584 0.018 0.000 1.078 317 A CA 0.501 52.547 52.037 0.016 0.000 0.761 317 A CB -0.281 18.726 19.000 0.012 0.000 1.012 317 A HN 0.870 nan 8.150 nan 0.000 0.500 318 T N -0.012 114.555 114.554 0.022 0.000 3.296 318 T HA 0.566 4.916 4.350 0.000 0.000 0.285 318 T C 0.407 175.129 174.700 0.036 0.000 1.014 318 T CA 0.220 62.335 62.100 0.025 0.000 0.920 318 T CB -0.069 68.813 68.868 0.023 0.000 1.143 318 T HN 1.426 nan 8.240 nan 0.000 0.522 319 G N 1.509 110.332 108.800 0.038 0.000 2.645 319 G HA2 0.615 4.575 3.960 0.000 0.000 0.292 319 G HA3 0.615 4.575 3.960 0.000 0.000 0.292 319 G C -0.667 174.262 174.900 0.047 0.000 1.415 319 G CA -1.242 43.896 45.100 0.063 0.000 0.785 319 G HN 0.519 nan 8.290 nan 0.000 0.483 320 M N -0.649 118.992 119.600 0.069 0.000 2.114 320 M HA 0.755 5.235 4.480 0.000 0.000 0.280 320 M C 0.583 176.883 176.300 -0.000 0.000 1.209 320 M CA -0.695 54.620 55.300 0.025 0.000 1.044 320 M CB 0.624 33.239 32.600 0.024 0.000 1.404 320 M HN 0.383 nan 8.290 nan 0.000 0.499 321 R N 1.914 122.398 120.500 -0.027 0.000 2.502 321 R HA 0.040 4.380 4.340 0.000 0.000 0.292 321 R C -1.045 175.250 176.300 -0.008 0.000 0.998 321 R CA 0.401 56.487 56.100 -0.023 0.000 1.056 321 R CB -0.166 30.112 30.300 -0.037 0.000 0.939 321 R HN 0.810 nan 8.270 nan 0.000 0.411 322 N N 3.111 121.808 118.700 -0.005 0.000 2.408 322 N HA 0.198 4.938 4.740 0.000 0.000 0.257 322 N C -1.595 173.930 175.510 0.025 0.000 1.064 322 N CA -0.358 52.690 53.050 -0.003 0.000 0.952 322 N CB 1.062 39.532 38.487 -0.030 0.000 1.093 322 N HN 0.317 nan 8.380 nan 0.000 0.490 323 V N 5.654 125.610 119.914 0.069 0.000 2.327 323 V HA 0.379 4.499 4.120 0.000 0.000 0.272 323 V C -2.033 174.079 176.094 0.030 0.000 1.019 323 V CA -1.418 60.923 62.300 0.070 0.000 0.814 323 V CB 0.708 32.614 31.823 0.138 0.000 1.040 323 V HN 0.672 nan 8.190 nan 0.000 0.440 324 P HA 0.222 nan 4.420 nan 0.000 0.272 324 P C 0.203 177.492 177.300 -0.018 0.000 1.240 324 P CA -0.322 62.768 63.100 -0.016 0.000 0.791 324 P CB 0.738 32.429 31.700 -0.015 0.000 0.978 325 E N 0.658 120.843 120.200 -0.026 0.000 2.422 325 E HA -0.067 4.283 4.350 0.000 0.000 0.260 325 E C 1.382 177.973 176.600 -0.016 0.000 1.108 325 E CA -0.115 56.270 56.400 -0.026 0.000 0.943 325 E CB 0.420 30.104 29.700 -0.027 0.000 0.961 325 E HN 0.433 nan 8.360 nan 0.000 0.443 326 K N 1.674 122.065 120.400 -0.015 0.000 2.000 326 K HA -0.301 4.019 4.320 0.000 0.000 0.218 326 K C 0.413 177.009 176.600 -0.008 0.000 1.053 326 K CA 1.387 57.668 56.287 -0.010 0.000 0.946 326 K CB 0.006 32.500 32.500 -0.010 0.000 0.723 326 K HN 0.417 nan 8.250 nan 0.000 0.446 327 Q N 1.081 120.876 119.800 -0.009 0.000 2.068 327 Q HA -0.119 4.221 4.340 0.000 0.000 0.276 327 Q C -1.173 174.823 176.000 -0.006 0.000 0.946 327 Q CA 0.991 56.790 55.803 -0.007 0.000 0.508 327 Q CB -1.726 27.008 28.738 -0.006 0.000 0.742 327 Q HN 1.103 nan 8.270 nan 0.000 0.325 328 T N 0.000 114.550 114.554 -0.006 0.000 3.816 328 T HA 0.000 4.350 4.350 0.000 0.000 0.228 328 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 328 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658