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 2hii_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVVYDDVRVL KDIIQALARL VDEAVLKFKQ DSVELVALDR AHISLISVNL DATA SEQUENCE PREXFKEYDV NDEFKFGFNT QYLXKILKVA KRKEAIEIAS ESPDSVIINI DATA SEQUENCE IGSTNREFNV RNLEVSEQEI PEINLQFDIS ATISSDGFKS AISEVSTVTD DATA SEQUENCE NVVVEGHEDR ILIKAEGESE VEVEFSKDTG GLQDLEFSKE SKNSYSAEYL DATA SEQUENCE DDVLSLTKLS DYVKISFGNQ KPLQLFFNXE GGGKVTYLLA PK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.399 176.600 -0.335 0.000 0.988 2 K CA 0.000 56.086 56.287 -0.335 0.000 0.838 2 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 3 V N 0.112 119.821 119.914 -0.342 0.000 2.815 3 V HA 0.852 4.989 4.120 0.028 0.000 0.314 3 V C -0.892 175.227 176.094 0.042 0.000 1.064 3 V CA -0.637 61.533 62.300 -0.217 0.000 0.952 3 V CB 1.985 33.584 31.823 -0.374 0.000 1.020 3 V HN 0.347 nan 8.190 nan 0.000 0.439 4 V N 3.746 123.798 119.914 0.229 0.000 2.525 4 V HA 0.430 4.567 4.120 0.028 0.000 0.299 4 V C -1.284 175.064 176.094 0.424 0.000 1.034 4 V CA -0.416 62.034 62.300 0.249 0.000 0.863 4 V CB 1.462 33.363 31.823 0.130 0.000 0.999 4 V HN 0.951 nan 8.190 nan 0.000 0.423 5 Y N 4.187 124.608 120.300 0.202 0.000 2.352 5 Y HA 0.421 4.992 4.550 0.035 0.000 0.339 5 Y C 1.203 177.095 175.900 -0.012 0.000 0.992 5 Y CA -1.223 56.887 58.100 0.017 0.000 1.100 5 Y CB 1.752 40.137 38.460 -0.126 0.000 1.192 5 Y HN 0.839 nan 8.280 nan 0.000 0.458 6 D N 1.371 121.331 120.400 -0.734 0.000 2.348 6 D HA -0.091 4.566 4.640 0.028 0.000 0.216 6 D C -0.355 175.697 176.300 -0.414 0.000 0.970 6 D CA 0.885 54.612 54.000 -0.455 0.000 0.889 6 D CB 0.120 40.717 40.800 -0.339 0.000 0.912 6 D HN 0.422 nan 8.370 nan 0.000 0.524 7 D N -0.023 120.021 120.400 -0.593 0.000 2.330 7 D HA 0.032 4.689 4.640 0.028 0.000 0.249 7 D C 0.857 177.201 176.300 0.073 0.000 1.306 7 D CA -0.641 53.238 54.000 -0.201 0.000 0.956 7 D CB 1.293 41.992 40.800 -0.168 0.000 1.261 7 D HN -0.171 nan 8.370 nan 0.000 0.544 8 V N 4.441 124.398 119.914 0.072 0.000 2.527 8 V HA -0.286 3.851 4.120 0.028 0.000 0.255 8 V C 2.087 178.216 176.094 0.058 0.000 1.081 8 V CA 2.073 64.430 62.300 0.095 0.000 1.092 8 V CB -0.161 31.684 31.823 0.036 0.000 0.673 8 V HN 0.421 nan 8.190 nan 0.000 0.470 9 R N -0.672 119.849 120.500 0.035 0.000 2.091 9 R HA -0.136 4.221 4.340 0.028 0.000 0.238 9 R C 2.164 178.471 176.300 0.012 0.000 1.136 9 R CA 1.832 57.938 56.100 0.009 0.000 0.959 9 R CB -0.895 29.403 30.300 -0.003 0.000 0.856 9 R HN 0.485 nan 8.270 nan 0.000 0.437 10 V N 0.735 120.686 119.914 0.061 0.000 2.282 10 V HA -0.261 3.875 4.120 0.028 0.000 0.249 10 V C 2.148 178.223 176.094 -0.033 0.000 1.057 10 V CA 1.854 64.176 62.300 0.036 0.000 1.032 10 V CB -0.377 31.533 31.823 0.145 0.000 0.645 10 V HN 0.259 nan 8.190 nan 0.000 0.447 11 L N -0.233 120.978 121.223 -0.020 0.000 2.109 11 L HA -0.161 4.195 4.340 0.028 0.000 0.207 11 L C 2.533 179.365 176.870 -0.063 0.000 1.086 11 L CA 2.022 56.823 54.840 -0.066 0.000 0.760 11 L CB -0.475 41.563 42.059 -0.035 0.000 0.910 11 L HN 0.344 nan 8.230 nan 0.000 0.437 12 K N -0.147 120.224 120.400 -0.049 0.000 2.020 12 K HA -0.267 4.069 4.320 0.028 0.000 0.212 12 K C 1.661 178.220 176.600 -0.068 0.000 1.050 12 K CA 2.256 58.507 56.287 -0.061 0.000 0.929 12 K CB -0.259 32.211 32.500 -0.050 0.000 0.714 12 K HN 0.253 nan 8.250 nan 0.000 0.443 13 D N 0.516 120.873 120.400 -0.071 0.000 2.149 13 D HA -0.153 4.504 4.640 0.028 0.000 0.198 13 D C 1.999 178.229 176.300 -0.117 0.000 0.990 13 D CA 1.390 55.334 54.000 -0.093 0.000 0.839 13 D CB -0.101 40.639 40.800 -0.099 0.000 0.948 13 D HN 0.389 nan 8.370 nan 0.000 0.460 14 I N 0.613 121.116 120.570 -0.111 0.000 2.193 14 I HA -0.191 3.996 4.170 0.028 0.000 0.240 14 I C 2.152 178.229 176.117 -0.066 0.000 1.084 14 I CA 0.395 61.631 61.300 -0.108 0.000 1.365 14 I CB -0.063 37.882 38.000 -0.092 0.000 1.064 14 I HN -0.077 nan 8.210 nan 0.000 0.410 15 I N 0.766 121.306 120.570 -0.051 0.000 2.335 15 I HA -0.320 3.866 4.170 0.028 0.000 0.251 15 I C 2.544 178.652 176.117 -0.016 0.000 1.129 15 I CA 1.567 62.856 61.300 -0.018 0.000 1.402 15 I CB -1.390 36.577 38.000 -0.054 0.000 1.069 15 I HN 0.441 nan 8.210 nan 0.000 0.424 16 Q N 0.699 120.471 119.800 -0.046 0.000 2.050 16 Q HA -0.195 4.161 4.340 0.028 0.000 0.202 16 Q C 2.365 178.336 176.000 -0.048 0.000 0.980 16 Q CA 2.190 57.966 55.803 -0.045 0.000 0.840 16 Q CB 0.000 28.703 28.738 -0.058 0.000 0.898 16 Q HN 0.502 nan 8.270 nan 0.000 0.424 17 A N 0.937 123.712 122.820 -0.075 0.000 1.908 17 A HA -0.196 4.141 4.320 0.028 0.000 0.218 17 A C 2.038 179.598 177.584 -0.041 0.000 1.181 17 A CA 1.184 53.166 52.037 -0.092 0.000 0.627 17 A CB -0.824 18.084 19.000 -0.155 0.000 0.818 17 A HN 0.537 nan 8.150 nan 0.000 0.445 18 L N -0.788 120.432 121.223 -0.006 0.000 2.017 18 L HA -0.180 4.176 4.340 0.028 0.000 0.208 18 L C 2.926 179.824 176.870 0.047 0.000 1.073 18 L CA 1.564 56.429 54.840 0.043 0.000 0.745 18 L CB -0.558 41.552 42.059 0.085 0.000 0.894 18 L HN 0.441 nan 8.230 nan 0.000 0.432 19 A N -0.322 122.524 122.820 0.043 0.000 1.978 19 A HA -0.235 4.102 4.320 0.028 0.000 0.220 19 A C 2.255 179.851 177.584 0.020 0.000 1.170 19 A CA 1.507 53.569 52.037 0.042 0.000 0.636 19 A CB -0.486 18.535 19.000 0.036 0.000 0.810 19 A HN 0.429 nan 8.150 nan 0.000 0.448 20 R N -1.259 119.243 120.500 0.004 0.000 2.193 20 R HA 0.071 4.428 4.340 0.028 0.000 0.213 20 R C 1.423 177.729 176.300 0.010 0.000 1.055 20 R CA 0.486 56.581 56.100 -0.008 0.000 0.995 20 R CB -0.101 30.180 30.300 -0.031 0.000 0.893 20 R HN 0.347 nan 8.270 nan 0.000 0.459 21 L N -0.459 120.791 121.223 0.045 0.000 2.209 21 L HA 0.153 4.510 4.340 0.028 0.000 0.207 21 L C 0.493 177.410 176.870 0.077 0.000 1.094 21 L CA 0.914 55.816 54.840 0.104 0.000 0.790 21 L CB 0.188 42.343 42.059 0.161 0.000 0.932 21 L HN -0.140 nan 8.230 nan 0.000 0.447 22 V N -1.326 118.614 119.914 0.045 0.000 3.120 22 V HA 0.221 4.357 4.120 0.028 0.000 0.303 22 V C 0.135 176.232 176.094 0.004 0.000 1.238 22 V CA -0.691 61.622 62.300 0.022 0.000 1.008 22 V CB 2.494 34.327 31.823 0.018 0.000 1.064 22 V HN -0.027 nan 8.190 nan 0.000 0.434 23 D N 1.683 122.078 120.400 -0.009 0.000 2.123 23 D HA 0.067 4.724 4.640 0.028 0.000 0.200 23 D C 0.342 176.615 176.300 -0.045 0.000 0.976 23 D CA 1.255 55.248 54.000 -0.011 0.000 0.831 23 D CB 0.497 41.291 40.800 -0.009 0.000 0.974 23 D HN 0.679 nan 8.370 nan 0.000 0.469 24 E N -0.794 119.342 120.200 -0.107 0.000 2.340 24 E HA 0.711 5.078 4.350 0.028 0.000 0.273 24 E C -1.115 175.272 176.600 -0.355 0.000 0.891 24 E CA -0.772 55.486 56.400 -0.236 0.000 0.757 24 E CB 2.963 32.558 29.700 -0.176 0.000 1.231 24 E HN 0.028 nan 8.360 nan 0.000 0.439 25 A N 1.166 123.546 122.820 -0.734 0.000 2.593 25 A HA 0.762 5.099 4.320 0.028 0.000 0.290 25 A C -1.587 175.438 177.584 -0.932 0.000 1.126 25 A CA -0.708 50.894 52.037 -0.725 0.000 0.695 25 A CB 2.012 20.662 19.000 -0.583 0.000 1.290 25 A HN 0.448 nan 8.150 nan 0.000 0.414 26 V N 0.669 120.322 119.914 -0.434 0.000 2.524 26 V HA 0.643 4.780 4.120 0.028 0.000 0.297 26 V C -1.349 174.763 176.094 0.030 0.000 1.035 26 V CA -0.523 61.660 62.300 -0.196 0.000 0.867 26 V CB 1.005 32.759 31.823 -0.114 0.000 1.004 26 V HN 0.792 nan 8.190 nan 0.000 0.426 27 L N 7.131 128.488 121.223 0.224 0.000 2.325 27 L HA 0.445 4.802 4.340 0.028 0.000 0.284 27 L C 0.556 177.439 176.870 0.021 0.000 1.089 27 L CA 0.049 54.938 54.840 0.081 0.000 0.836 27 L CB 0.605 42.693 42.059 0.049 0.000 1.184 27 L HN 0.607 nan 8.230 nan 0.000 0.444 28 K N 4.918 125.292 120.400 -0.044 0.000 2.267 28 K HA 0.307 4.644 4.320 0.028 0.000 0.282 28 K C -0.931 175.653 176.600 -0.026 0.000 1.078 28 K CA -0.319 55.998 56.287 0.049 0.000 0.903 28 K CB 0.622 33.151 32.500 0.049 0.000 1.111 28 K HN 0.225 nan 8.250 nan 0.000 0.475 29 F N 3.416 123.490 119.950 0.207 0.000 2.413 29 F HA 0.214 4.765 4.527 0.039 0.000 0.359 29 F C 0.796 176.678 175.800 0.137 0.000 1.122 29 F CA -0.147 57.937 58.000 0.141 0.000 1.160 29 F CB 0.608 39.659 39.000 0.086 0.000 1.146 29 F HN 0.214 nan 8.300 nan 0.000 0.514 30 K N 2.166 122.724 120.400 0.264 0.000 2.313 30 K HA 0.306 4.643 4.320 0.028 0.000 0.235 30 K C 0.747 177.495 176.600 0.246 0.000 1.035 30 K CA -0.918 55.495 56.287 0.209 0.000 0.868 30 K CB 1.543 34.126 32.500 0.138 0.000 1.232 30 K HN 0.532 nan 8.250 nan 0.000 0.459 31 Q N 0.762 120.667 119.800 0.175 0.000 2.135 31 Q HA -0.206 4.151 4.340 0.028 0.000 0.204 31 Q C 0.165 176.239 176.000 0.122 0.000 0.981 31 Q CA 2.140 58.042 55.803 0.164 0.000 0.856 31 Q CB -0.082 28.714 28.738 0.096 0.000 0.902 31 Q HN 0.587 nan 8.270 nan 0.000 0.425 32 D N -1.905 118.526 120.400 0.052 0.000 2.540 32 D HA 0.192 4.849 4.640 0.028 0.000 0.229 32 D C -0.316 175.930 176.300 -0.090 0.000 1.250 32 D CA -0.252 53.704 54.000 -0.073 0.000 0.817 32 D CB 0.804 41.583 40.800 -0.034 0.000 1.060 32 D HN -0.015 nan 8.370 nan 0.000 0.508 33 S N -0.625 115.090 115.700 0.024 0.000 2.565 33 S HA 0.513 4.999 4.470 0.028 0.000 0.274 33 S C -2.024 172.681 174.600 0.174 0.000 1.144 33 S CA -0.746 57.502 58.200 0.081 0.000 0.849 33 S CB 1.391 64.630 63.200 0.065 0.000 1.103 33 S HN -0.027 nan 8.310 nan 0.000 0.455 34 V N 3.240 123.245 119.914 0.151 0.000 2.357 34 V HA 0.557 4.694 4.120 0.028 0.000 0.284 34 V C -0.336 175.754 176.094 -0.007 0.000 1.018 34 V CA -0.398 61.910 62.300 0.013 0.000 0.841 34 V CB 1.177 32.988 31.823 -0.020 0.000 0.991 34 V HN 0.879 nan 8.190 nan 0.000 0.437 35 E N 4.096 124.273 120.200 -0.038 0.000 2.227 35 E HA 0.774 5.141 4.350 0.028 0.000 0.268 35 E C -1.157 175.434 176.600 -0.015 0.000 0.907 35 E CA -0.749 55.650 56.400 -0.001 0.000 0.786 35 E CB 3.056 32.769 29.700 0.023 0.000 1.191 35 E HN 0.534 nan 8.360 nan 0.000 0.411 36 L N 2.115 123.347 121.223 0.014 0.000 2.464 36 L HA 0.576 4.932 4.340 0.028 0.000 0.266 36 L C -1.909 174.982 176.870 0.036 0.000 0.965 36 L CA -0.736 54.118 54.840 0.024 0.000 0.833 36 L CB 1.769 43.856 42.059 0.046 0.000 1.296 36 L HN 0.378 nan 8.230 nan 0.000 0.405 37 V N 3.747 123.677 119.914 0.025 0.000 2.623 37 V HA 0.904 5.041 4.120 0.028 0.000 0.304 37 V C -0.612 175.495 176.094 0.022 0.000 1.054 37 V CA -0.221 62.099 62.300 0.032 0.000 0.882 37 V CB 1.715 33.553 31.823 0.025 0.000 1.002 37 V HN 0.861 nan 8.190 nan 0.000 0.424 38 A N 5.427 128.271 122.820 0.041 0.000 2.442 38 A HA 0.784 5.121 4.320 0.028 0.000 0.284 38 A C -1.030 176.594 177.584 0.066 0.000 1.058 38 A CA -0.453 51.607 52.037 0.039 0.000 0.738 38 A CB 0.975 19.993 19.000 0.030 0.000 1.242 38 A HN 0.777 nan 8.150 nan 0.000 0.421 39 L N 2.147 123.411 121.223 0.068 0.000 2.426 39 L HA 0.251 4.608 4.340 0.028 0.000 0.271 39 L C 0.788 177.730 176.870 0.120 0.000 1.169 39 L CA -0.379 54.521 54.840 0.100 0.000 0.836 39 L CB 0.785 42.928 42.059 0.139 0.000 1.112 39 L HN 0.961 nan 8.230 nan 0.000 0.465 40 D N 1.115 121.582 120.400 0.112 0.000 2.384 40 D HA 0.056 4.713 4.640 0.028 0.000 0.244 40 D C 1.128 177.427 176.300 -0.001 0.000 1.251 40 D CA -0.476 53.587 54.000 0.106 0.000 0.961 40 D CB 0.664 41.587 40.800 0.204 0.000 1.116 40 D HN 0.344 nan 8.370 nan 0.000 0.484 41 R N 0.124 120.609 120.500 -0.026 0.000 2.159 41 R HA -0.275 4.082 4.340 0.028 0.000 0.249 41 R C 1.896 177.879 176.300 -0.529 0.000 1.136 41 R CA 2.240 58.256 56.100 -0.140 0.000 0.951 41 R CB -0.651 29.613 30.300 -0.059 0.000 0.876 41 R HN 0.663 nan 8.270 nan 0.000 0.440 42 A N -0.870 121.721 122.820 -0.382 0.000 2.275 42 A HA 0.051 4.388 4.320 0.028 0.000 0.212 42 A C -0.356 176.980 177.584 -0.413 0.000 1.201 42 A CA 0.558 52.351 52.037 -0.407 0.000 0.843 42 A CB -0.278 18.709 19.000 -0.022 0.000 0.873 42 A HN 0.703 nan 8.150 nan 0.000 0.492 43 H N -2.261 116.837 119.070 0.047 0.000 2.886 43 H HA -0.138 4.433 4.556 0.025 0.000 0.294 43 H C 0.673 175.980 175.328 -0.035 0.000 1.246 43 H CA 0.727 56.777 56.048 0.004 0.000 1.142 43 H CB -2.291 27.474 29.762 0.005 0.000 1.358 43 H HN 0.519 nan 8.280 nan 0.000 0.406 44 I N -0.587 119.952 120.570 -0.051 0.000 3.172 44 I HA 0.027 4.214 4.170 0.028 0.000 0.278 44 I C 0.898 176.878 176.117 -0.228 0.000 1.174 44 I CA 0.910 62.111 61.300 -0.165 0.000 1.445 44 I CB 0.463 38.254 38.000 -0.347 0.000 1.175 44 I HN 0.381 nan 8.210 nan 0.000 0.447 45 S N 1.051 116.611 115.700 -0.232 0.000 2.526 45 S HA 0.656 5.143 4.470 0.028 0.000 0.293 45 S C -0.991 173.535 174.600 -0.123 0.000 1.092 45 S CA -0.674 57.363 58.200 -0.271 0.000 0.980 45 S CB 2.565 65.599 63.200 -0.277 0.000 1.048 45 S HN 0.061 nan 8.310 nan 0.000 0.483 46 L N 3.231 124.340 121.223 -0.191 0.000 2.333 46 L HA 0.703 5.060 4.340 0.028 0.000 0.280 46 L C -1.011 175.864 176.870 0.008 0.000 1.004 46 L CA -0.912 53.899 54.840 -0.049 0.000 0.820 46 L CB 1.376 43.412 42.059 -0.039 0.000 1.247 46 L HN 0.925 nan 8.230 nan 0.000 0.416 47 I N 3.635 124.295 120.570 0.150 0.000 2.404 47 I HA 0.568 4.755 4.170 0.028 0.000 0.293 47 I C -0.799 175.403 176.117 0.141 0.000 0.992 47 I CA 0.103 61.545 61.300 0.235 0.000 1.149 47 I CB 1.416 39.585 38.000 0.283 0.000 1.315 47 I HN 0.675 nan 8.210 nan 0.000 0.446 48 S N 6.042 121.829 115.700 0.144 0.000 2.532 48 S HA 0.627 5.114 4.470 0.028 0.000 0.299 48 S C -0.889 173.779 174.600 0.113 0.000 1.105 48 S CA -0.587 57.679 58.200 0.110 0.000 1.018 48 S CB 1.911 65.171 63.200 0.099 0.000 1.021 48 S HN 0.395 nan 8.310 nan 0.000 0.483 49 V N 3.089 123.053 119.914 0.082 0.000 2.604 49 V HA 0.612 4.749 4.120 0.028 0.000 0.305 49 V C -0.491 175.641 176.094 0.064 0.000 1.043 49 V CA -0.848 61.493 62.300 0.068 0.000 0.888 49 V CB 1.841 33.687 31.823 0.038 0.000 0.995 49 V HN 0.860 nan 8.190 nan 0.000 0.429 50 N N 3.188 121.931 118.700 0.072 0.000 2.480 50 N HA 0.605 5.362 4.740 0.028 0.000 0.289 50 N C -1.498 174.058 175.510 0.077 0.000 1.073 50 N CA -0.425 52.670 53.050 0.076 0.000 0.885 50 N CB 1.383 39.924 38.487 0.089 0.000 1.421 50 N HN 0.688 nan 8.380 nan 0.000 0.503 51 L N 4.386 125.671 121.223 0.104 0.000 2.366 51 L HA 0.547 4.904 4.340 0.028 0.000 0.266 51 L C -2.253 174.770 176.870 0.254 0.000 1.010 51 L CA -1.856 53.078 54.840 0.156 0.000 0.879 51 L CB 1.480 43.660 42.059 0.202 0.000 1.228 51 L HN 0.360 nan 8.230 nan 0.000 0.439 52 P HA 0.042 nan 4.420 nan 0.000 0.269 52 P C 0.523 177.926 177.300 0.171 0.000 1.215 52 P CA -0.407 62.760 63.100 0.112 0.000 0.780 52 P CB 0.561 32.303 31.700 0.070 0.000 0.898 53 R N 0.953 121.372 120.500 -0.135 0.000 2.193 53 R HA -0.100 4.257 4.340 0.028 0.000 0.229 53 R C 0.060 176.366 176.300 0.010 0.000 1.110 53 R CA 1.052 56.863 56.100 -0.482 0.000 0.988 53 R CB -0.406 29.212 30.300 -1.137 0.000 0.871 53 R HN 0.379 nan 8.270 nan 0.000 0.458 57 K N 0.569 121.146 120.400 0.295 0.000 2.002 57 K HA -0.026 4.311 4.320 0.028 0.000 0.209 57 K C -0.160 176.555 176.600 0.193 0.000 1.048 57 K CA 1.512 57.900 56.287 0.167 0.000 0.930 57 K CB 0.205 32.756 32.500 0.085 0.000 0.714 57 K HN 0.652 nan 8.250 nan 0.000 0.438 58 E N -1.096 119.243 120.200 0.231 0.000 2.212 58 E HA 0.196 4.563 4.350 0.028 0.000 0.268 58 E C -1.654 175.091 176.600 0.241 0.000 0.902 58 E CA -0.605 55.903 56.400 0.180 0.000 0.779 58 E CB 1.846 31.602 29.700 0.093 0.000 1.172 58 E HN 0.067 nan 8.360 nan 0.000 0.409 59 Y N 1.904 122.226 120.300 0.036 0.000 2.294 59 Y HA 0.118 4.684 4.550 0.026 0.000 0.329 59 Y C -1.494 174.377 175.900 -0.049 0.000 1.135 59 Y CA -0.682 57.392 58.100 -0.043 0.000 1.213 59 Y CB 1.047 39.478 38.460 -0.049 0.000 1.141 59 Y HN 0.408 nan 8.280 nan 0.000 0.446 60 D N 4.996 125.324 120.400 -0.119 0.000 2.462 60 D HA 0.450 5.107 4.640 0.028 0.000 0.249 60 D C -1.721 174.481 176.300 -0.164 0.000 1.117 60 D CA -0.098 53.861 54.000 -0.069 0.000 0.900 60 D CB 0.913 41.668 40.800 -0.075 0.000 1.039 60 D HN 0.171 nan 8.370 nan 0.000 0.516 61 V N 4.555 124.441 119.914 -0.047 0.000 2.443 61 V HA 0.296 4.432 4.120 0.028 0.000 0.293 61 V C 0.570 176.710 176.094 0.076 0.000 1.021 61 V CA -0.786 61.500 62.300 -0.023 0.000 0.848 61 V CB 1.617 33.437 31.823 -0.006 0.000 0.998 61 V HN 0.343 nan 8.190 nan 0.000 0.424 62 N N 2.264 120.990 118.700 0.044 0.000 2.402 62 N HA 0.098 4.855 4.740 0.028 0.000 0.174 62 N C 0.066 175.618 175.510 0.070 0.000 1.027 62 N CA 0.593 53.675 53.050 0.053 0.000 0.891 62 N CB 0.338 38.844 38.487 0.032 0.000 1.016 62 N HN 0.799 nan 8.380 nan 0.000 0.439 63 D N -0.703 119.750 120.400 0.088 0.000 2.655 63 D HA 0.073 4.730 4.640 0.028 0.000 0.229 63 D C -1.327 175.060 176.300 0.145 0.000 1.229 63 D CA -0.580 53.480 54.000 0.100 0.000 0.807 63 D CB 1.422 42.277 40.800 0.091 0.000 1.514 63 D HN -0.055 nan 8.370 nan 0.000 0.444 64 E N 1.759 122.041 120.200 0.137 0.000 2.480 64 E HA 0.167 4.534 4.350 0.028 0.000 0.258 64 E C -1.191 175.548 176.600 0.231 0.000 0.984 64 E CA 0.006 56.507 56.400 0.168 0.000 0.930 64 E CB 0.346 30.111 29.700 0.109 0.000 0.936 64 E HN 0.299 nan 8.360 nan 0.000 0.466 65 F N 4.066 124.109 119.950 0.155 0.000 2.493 65 F HA 0.372 4.914 4.527 0.025 0.000 0.329 65 F C -0.779 175.183 175.800 0.270 0.000 1.126 65 F CA -0.905 57.199 58.000 0.172 0.000 0.937 65 F CB 1.204 40.273 39.000 0.114 0.000 1.146 65 F HN 0.259 nan 8.300 nan 0.000 0.442 66 K N 7.286 127.485 120.400 -0.334 0.000 2.253 66 K HA 0.214 4.551 4.320 0.028 0.000 0.277 66 K C -1.131 175.442 176.600 -0.045 0.000 1.053 66 K CA -0.359 55.870 56.287 -0.096 0.000 0.892 66 K CB 1.056 33.485 32.500 -0.118 0.000 1.102 66 K HN 0.659 nan 8.250 nan 0.000 0.469 67 F N 3.020 123.131 119.950 0.269 0.000 2.303 67 F HA 0.349 4.892 4.527 0.027 0.000 0.368 67 F C 0.416 176.438 175.800 0.371 0.000 1.105 67 F CA -0.874 57.393 58.000 0.445 0.000 1.153 67 F CB 0.521 39.974 39.000 0.754 0.000 1.362 67 F HN 0.559 nan 8.300 nan 0.000 0.511 68 G N 5.729 114.626 108.800 0.162 0.000 2.372 68 G HA2 0.429 4.406 3.960 0.028 0.000 0.283 68 G HA3 0.429 4.406 3.960 0.028 0.000 0.283 68 G C -1.484 173.322 174.900 -0.157 0.000 1.177 68 G CA -0.375 44.650 45.100 -0.125 0.000 0.842 68 G HN 0.727 nan 8.290 nan 0.000 0.503 69 F N -0.389 119.360 119.950 -0.336 0.000 2.631 69 F HA 0.515 5.056 4.527 0.023 0.000 0.308 69 F C -0.782 174.960 175.800 -0.098 0.000 1.097 69 F CA -1.909 55.937 58.000 -0.257 0.000 0.952 69 F CB 1.492 40.169 39.000 -0.539 0.000 1.307 69 F HN 0.377 nan 8.300 nan 0.000 0.450 70 N N 1.520 120.339 118.700 0.199 0.000 2.406 70 N HA 0.149 4.905 4.740 0.028 0.000 0.265 70 N C 1.192 176.913 175.510 0.350 0.000 1.203 70 N CA 0.716 53.874 53.050 0.179 0.000 0.945 70 N CB 1.077 39.668 38.487 0.172 0.000 1.165 70 N HN 0.870 nan 8.380 nan 0.000 0.485 71 T N 1.189 115.897 114.554 0.257 0.000 2.653 71 T HA -0.333 4.033 4.350 0.028 0.000 0.268 71 T C 1.581 176.406 174.700 0.208 0.000 1.035 71 T CA 1.482 63.788 62.100 0.343 0.000 1.154 71 T CB -0.482 68.490 68.868 0.174 0.000 0.862 71 T HN 0.559 nan 8.240 nan 0.000 0.441 72 Q N -0.249 119.640 119.800 0.148 0.000 2.181 72 Q HA -0.111 4.246 4.340 0.028 0.000 0.205 72 Q C 1.991 178.062 176.000 0.118 0.000 0.980 72 Q CA 1.630 57.496 55.803 0.104 0.000 0.862 72 Q CB -0.511 28.281 28.738 0.089 0.000 0.905 72 Q HN 0.807 nan 8.270 nan 0.000 0.429 73 Y N -0.181 120.157 120.300 0.063 0.000 2.153 73 Y HA -0.067 4.499 4.550 0.027 0.000 0.289 73 Y C 0.768 176.669 175.900 0.001 0.000 1.127 73 Y CA 0.437 58.565 58.100 0.047 0.000 1.131 73 Y CB -0.362 38.145 38.460 0.080 0.000 0.995 73 Y HN 0.220 nan 8.280 nan 0.000 0.505 77 I N 1.135 121.388 120.570 -0.529 0.000 2.394 77 I HA -0.103 4.084 4.170 0.028 0.000 0.251 77 I C 1.517 177.398 176.117 -0.393 0.000 1.136 77 I CA 1.297 62.186 61.300 -0.684 0.000 1.425 77 I CB -0.049 37.169 38.000 -1.304 0.000 1.079 77 I HN 0.096 nan 8.210 nan 0.000 0.425 78 L N 0.936 121.988 121.223 -0.286 0.000 2.217 78 L HA -0.036 4.320 4.340 0.028 0.000 0.211 78 L C 2.496 179.302 176.870 -0.108 0.000 1.107 78 L CA 0.962 55.702 54.840 -0.167 0.000 0.783 78 L CB -0.558 41.416 42.059 -0.141 0.000 0.919 78 L HN 0.192 nan 8.230 nan 0.000 0.442 79 K N 0.123 120.457 120.400 -0.110 0.000 2.362 79 K HA -0.107 4.230 4.320 0.028 0.000 0.200 79 K C 2.069 178.645 176.600 -0.041 0.000 1.046 79 K CA 1.213 57.460 56.287 -0.066 0.000 0.952 79 K CB -0.108 32.355 32.500 -0.061 0.000 0.753 79 K HN 0.321 nan 8.250 nan 0.000 0.466 80 V N -0.521 119.370 119.914 -0.039 0.000 2.469 80 V HA -0.102 4.034 4.120 0.028 0.000 0.251 80 V C 1.011 177.112 176.094 0.012 0.000 1.064 80 V CA 1.200 63.507 62.300 0.012 0.000 1.066 80 V CB -0.855 31.016 31.823 0.079 0.000 0.667 80 V HN 0.127 nan 8.190 nan 0.000 0.461 81 A N 1.652 124.471 122.820 -0.002 0.000 2.366 81 A HA 0.597 4.934 4.320 0.028 0.000 0.272 81 A C 1.174 178.753 177.584 -0.009 0.000 1.135 81 A CA -0.084 51.952 52.037 -0.001 0.000 0.804 81 A CB 0.643 19.641 19.000 -0.003 0.000 1.064 81 A HN 0.603 nan 8.150 nan 0.000 0.499 82 K N 2.519 122.915 120.400 -0.006 0.000 2.380 82 K HA 0.169 4.506 4.320 0.028 0.000 0.200 82 K C 0.465 177.058 176.600 -0.012 0.000 1.201 82 K CA 0.315 56.596 56.287 -0.010 0.000 0.916 82 K CB -0.127 32.368 32.500 -0.007 0.000 1.187 82 K HN 0.582 nan 8.250 nan 0.000 0.498 83 R N 1.628 122.121 120.500 -0.011 0.000 2.571 83 R HA 0.218 4.575 4.340 0.028 0.000 0.259 83 R C 0.228 176.516 176.300 -0.019 0.000 1.226 83 R CA -0.537 55.554 56.100 -0.015 0.000 1.157 83 R CB 0.240 30.531 30.300 -0.014 0.000 1.220 83 R HN 0.033 nan 8.270 nan 0.000 0.605 84 K N 1.843 122.228 120.400 -0.026 0.000 2.412 84 K HA -0.006 4.331 4.320 0.028 0.000 0.284 84 K C -0.890 175.688 176.600 -0.037 0.000 1.046 84 K CA 0.609 56.874 56.287 -0.036 0.000 0.999 84 K CB 0.265 32.736 32.500 -0.048 0.000 0.941 84 K HN 0.474 nan 8.250 nan 0.000 0.474 85 E N 2.172 122.350 120.200 -0.036 0.000 2.356 85 E HA 0.335 4.701 4.350 0.028 0.000 0.275 85 E C -1.253 175.327 176.600 -0.034 0.000 0.904 85 E CA -1.042 55.342 56.400 -0.028 0.000 0.757 85 E CB 1.883 31.578 29.700 -0.008 0.000 1.232 85 E HN 0.683 nan 8.360 nan 0.000 0.442 86 A N 2.490 125.290 122.820 -0.033 0.000 2.371 86 A HA 0.439 4.776 4.320 0.028 0.000 0.257 86 A C -0.278 177.319 177.584 0.022 0.000 1.089 86 A CA -0.221 51.799 52.037 -0.029 0.000 0.794 86 A CB 0.205 19.187 19.000 -0.029 0.000 1.029 86 A HN 0.651 nan 8.150 nan 0.000 0.488 87 I N 0.679 121.287 120.570 0.064 0.000 2.412 87 I HA 0.475 4.662 4.170 0.028 0.000 0.296 87 I C -0.206 175.973 176.117 0.104 0.000 0.987 87 I CA -0.323 61.031 61.300 0.090 0.000 1.180 87 I CB 1.296 39.368 38.000 0.120 0.000 1.340 87 I HN 0.767 nan 8.210 nan 0.000 0.455 88 E N 7.487 127.723 120.200 0.061 0.000 2.165 88 E HA 0.527 4.893 4.350 0.028 0.000 0.266 88 E C -1.395 175.191 176.600 -0.023 0.000 0.889 88 E CA -0.577 55.839 56.400 0.028 0.000 0.756 88 E CB 1.442 31.146 29.700 0.005 0.000 1.131 88 E HN 0.534 nan 8.360 nan 0.000 0.411 89 I N 3.227 123.751 120.570 -0.077 0.000 2.406 89 I HA 0.661 4.848 4.170 0.028 0.000 0.290 89 I C -0.261 175.641 176.117 -0.359 0.000 0.999 89 I CA -0.642 60.526 61.300 -0.220 0.000 1.124 89 I CB 1.774 39.634 38.000 -0.234 0.000 1.289 89 I HN 0.485 nan 8.210 nan 0.000 0.441 90 A N 4.182 126.778 122.820 -0.374 0.000 2.527 90 A HA 0.904 5.241 4.320 0.028 0.000 0.293 90 A C -0.945 176.348 177.584 -0.484 0.000 1.117 90 A CA -0.620 51.168 52.037 -0.415 0.000 0.723 90 A CB 2.245 21.085 19.000 -0.266 0.000 1.313 90 A HN 0.554 nan 8.150 nan 0.000 0.411 91 S N -0.949 114.439 115.700 -0.520 0.000 2.543 91 S HA 0.484 4.971 4.470 0.028 0.000 0.271 91 S C -0.323 174.078 174.600 -0.332 0.000 1.148 91 S CA -0.321 57.574 58.200 -0.508 0.000 0.914 91 S CB 1.635 64.217 63.200 -1.030 0.000 1.096 91 S HN 0.687 nan 8.310 nan 0.000 0.471 92 E N 1.178 121.267 120.200 -0.186 0.000 2.364 92 E HA 0.166 4.532 4.350 0.028 0.000 0.203 92 E C 0.293 176.873 176.600 -0.033 0.000 0.888 92 E CA 0.290 56.628 56.400 -0.104 0.000 0.989 92 E CB 0.848 30.505 29.700 -0.072 0.000 0.985 92 E HN 0.714 nan 8.360 nan 0.000 0.499 93 S N -0.111 115.596 115.700 0.012 0.000 2.671 93 S HA 0.364 4.851 4.470 0.028 0.000 0.299 93 S C -2.231 172.500 174.600 0.220 0.000 1.116 93 S CA -1.229 57.022 58.200 0.086 0.000 0.912 93 S CB 2.031 65.266 63.200 0.059 0.000 1.130 93 S HN -0.225 nan 8.310 nan 0.000 0.501 94 P HA 0.039 nan 4.420 nan 0.000 0.226 94 P C 0.136 177.546 177.300 0.184 0.000 1.153 94 P CA 0.953 64.190 63.100 0.229 0.000 0.777 94 P CB -0.015 31.734 31.700 0.082 0.000 0.794 95 D N -0.819 119.674 120.400 0.154 0.000 2.350 95 D HA 0.078 4.734 4.640 0.028 0.000 0.213 95 D C 0.172 176.556 176.300 0.140 0.000 1.031 95 D CA 0.597 54.668 54.000 0.118 0.000 0.861 95 D CB 0.388 41.233 40.800 0.076 0.000 0.926 95 D HN 0.078 nan 8.370 nan 0.000 0.520 96 S N -0.108 115.695 115.700 0.171 0.000 2.603 96 S HA 0.450 4.937 4.470 0.028 0.000 0.274 96 S C -1.306 173.335 174.600 0.069 0.000 1.168 96 S CA -0.607 57.661 58.200 0.115 0.000 0.963 96 S CB 1.282 64.517 63.200 0.057 0.000 1.078 96 S HN -0.218 nan 8.310 nan 0.000 0.477 97 V N 6.040 125.965 119.914 0.017 0.000 2.459 97 V HA 0.573 4.710 4.120 0.028 0.000 0.295 97 V C -0.382 175.620 176.094 -0.154 0.000 1.029 97 V CA -0.614 61.567 62.300 -0.198 0.000 0.874 97 V CB 1.579 33.066 31.823 -0.560 0.000 0.985 97 V HN 0.834 nan 8.190 nan 0.000 0.438 98 I N 6.019 126.475 120.570 -0.190 0.000 2.355 98 I HA 0.477 4.664 4.170 0.028 0.000 0.288 98 I C -0.611 175.443 176.117 -0.105 0.000 0.999 98 I CA -0.274 60.968 61.300 -0.096 0.000 1.163 98 I CB 1.460 39.412 38.000 -0.081 0.000 1.316 98 I HN 0.425 nan 8.210 nan 0.000 0.454 99 I N 6.663 127.233 120.570 -0.001 0.000 2.339 99 I HA 0.303 4.489 4.170 0.028 0.000 0.290 99 I C -0.128 176.066 176.117 0.128 0.000 0.994 99 I CA -0.366 60.948 61.300 0.024 0.000 1.191 99 I CB 1.067 39.073 38.000 0.010 0.000 1.343 99 I HN 0.535 nan 8.210 nan 0.000 0.458 100 N N 7.434 126.176 118.700 0.070 0.000 2.417 100 N HA 0.470 5.227 4.740 0.028 0.000 0.274 100 N C -1.021 174.541 175.510 0.087 0.000 0.987 100 N CA -0.558 52.544 53.050 0.087 0.000 0.912 100 N CB 2.262 40.768 38.487 0.031 0.000 1.177 100 N HN 0.344 nan 8.380 nan 0.000 0.490 101 I N 4.418 125.062 120.570 0.123 0.000 2.354 101 I HA 0.316 4.502 4.170 0.028 0.000 0.286 101 I C 0.355 176.510 176.117 0.064 0.000 1.007 101 I CA -0.716 60.638 61.300 0.091 0.000 1.167 101 I CB 0.922 38.992 38.000 0.118 0.000 1.320 101 I HN 0.416 nan 8.210 nan 0.000 0.458 102 I N 3.652 124.243 120.570 0.035 0.000 2.312 102 I HA 0.854 5.041 4.170 0.028 0.000 0.290 102 I C 0.251 176.374 176.117 0.010 0.000 1.008 102 I CA 0.203 61.514 61.300 0.019 0.000 1.226 102 I CB 1.409 39.414 38.000 0.008 0.000 1.371 102 I HN 0.541 nan 8.210 nan 0.000 0.468 103 G N 3.513 112.318 108.800 0.010 0.000 3.183 103 G HA2 0.325 4.302 3.960 0.028 0.000 0.247 103 G HA3 0.325 4.302 3.960 0.028 0.000 0.247 103 G C 0.433 175.333 174.900 -0.000 0.000 1.211 103 G CA -0.020 45.082 45.100 0.003 0.000 0.835 103 G HN 0.608 nan 8.290 nan 0.000 0.604 104 S N -1.243 114.456 115.700 -0.002 0.000 2.440 104 S HA -0.006 4.481 4.470 0.028 0.000 0.238 104 S C 1.174 175.772 174.600 -0.004 0.000 1.010 104 S CA 1.689 59.887 58.200 -0.004 0.000 0.972 104 S CB -0.353 62.845 63.200 -0.004 0.000 0.774 104 S HN 0.835 nan 8.310 nan 0.000 0.501 105 T N 0.993 115.547 114.554 -0.001 0.000 2.887 105 T HA 0.436 4.803 4.350 0.028 0.000 0.288 105 T C -1.257 173.444 174.700 0.001 0.000 1.021 105 T CA -0.987 61.111 62.100 -0.003 0.000 1.000 105 T CB 1.343 70.209 68.868 -0.004 0.000 1.034 105 T HN 0.293 nan 8.240 nan 0.000 0.467 106 N N 2.581 121.278 118.700 -0.006 0.000 2.485 106 N HA 0.422 5.179 4.740 0.028 0.000 0.243 106 N C -0.856 174.646 175.510 -0.014 0.000 0.987 106 N CA -0.770 52.279 53.050 -0.002 0.000 0.940 106 N CB 0.331 38.813 38.487 -0.008 0.000 1.122 106 N HN 0.281 nan 8.380 nan 0.000 0.509 107 R N 2.154 122.661 120.500 0.013 0.000 2.204 107 R HA 0.175 4.532 4.340 0.028 0.000 0.341 107 R C -0.518 175.763 176.300 -0.032 0.000 1.035 107 R CA -0.420 55.661 56.100 -0.033 0.000 0.887 107 R CB 0.608 30.970 30.300 0.104 0.000 1.114 107 R HN 0.589 nan 8.270 nan 0.000 0.473 108 E N 2.947 123.037 120.200 -0.183 0.000 2.216 108 E HA 0.328 4.695 4.350 0.028 0.000 0.279 108 E C -1.134 175.296 176.600 -0.283 0.000 0.997 108 E CA -0.507 55.833 56.400 -0.101 0.000 0.817 108 E CB 0.624 30.275 29.700 -0.081 0.000 1.096 108 E HN 0.297 nan 8.360 nan 0.000 0.393 109 F N 3.413 123.372 119.950 0.015 0.000 2.499 109 F HA 0.263 4.808 4.527 0.030 0.000 0.333 109 F C 0.217 176.044 175.800 0.044 0.000 1.138 109 F CA -1.040 56.993 58.000 0.055 0.000 0.945 109 F CB 1.445 40.500 39.000 0.092 0.000 1.181 109 F HN 0.401 nan 8.300 nan 0.000 0.435 110 N N 3.750 122.552 118.700 0.170 0.000 2.521 110 N HA 0.263 5.020 4.740 0.028 0.000 0.236 110 N C -1.205 174.398 175.510 0.155 0.000 1.067 110 N CA 0.099 53.217 53.050 0.113 0.000 0.939 110 N CB 0.850 39.369 38.487 0.054 0.000 1.201 110 N HN 0.323 nan 8.380 nan 0.000 0.511 111 V N 3.354 123.370 119.914 0.171 0.000 2.472 111 V HA 0.321 4.458 4.120 0.028 0.000 0.290 111 V C 0.694 176.888 176.094 0.167 0.000 1.037 111 V CA -0.909 61.517 62.300 0.210 0.000 0.908 111 V CB 1.391 33.419 31.823 0.342 0.000 0.985 111 V HN 0.489 nan 8.190 nan 0.000 0.454 112 R N 3.673 124.256 120.500 0.138 0.000 2.316 112 R HA 0.168 4.525 4.340 0.028 0.000 0.314 112 R C 0.225 176.640 176.300 0.191 0.000 1.069 112 R CA 0.037 56.213 56.100 0.126 0.000 0.959 112 R CB -0.109 30.234 30.300 0.072 0.000 0.987 112 R HN 0.738 nan 8.270 nan 0.000 0.446 113 N N 3.753 122.585 118.700 0.220 0.000 2.454 113 N HA 0.013 4.769 4.740 0.028 0.000 0.260 113 N C -0.850 174.766 175.510 0.177 0.000 1.218 113 N CA 0.240 53.464 53.050 0.289 0.000 0.904 113 N CB 0.464 39.120 38.487 0.280 0.000 1.065 113 N HN 0.463 nan 8.380 nan 0.000 0.462 114 L N 2.694 124.018 121.223 0.167 0.000 2.312 114 L HA 0.271 4.627 4.340 0.028 0.000 0.281 114 L C 0.571 177.453 176.870 0.022 0.000 1.070 114 L CA -0.496 54.382 54.840 0.062 0.000 0.805 114 L CB 0.906 42.974 42.059 0.015 0.000 1.174 114 L HN 0.394 nan 8.230 nan 0.000 0.434 115 E N 2.829 123.028 120.200 -0.001 0.000 2.044 115 E HA 0.253 4.620 4.350 0.028 0.000 0.282 115 E C -0.991 175.584 176.600 -0.042 0.000 1.031 115 E CA -0.369 56.016 56.400 -0.024 0.000 0.824 115 E CB 1.631 31.319 29.700 -0.019 0.000 1.076 115 E HN 0.239 nan 8.360 nan 0.000 0.395 116 V N 3.238 123.112 119.914 -0.066 0.000 2.370 116 V HA 0.079 4.216 4.120 0.028 0.000 0.279 116 V C 0.161 176.217 176.094 -0.064 0.000 1.029 116 V CA -0.632 61.619 62.300 -0.081 0.000 0.870 116 V CB 1.684 33.423 31.823 -0.139 0.000 0.984 116 V HN 0.628 nan 8.190 nan 0.000 0.451 117 S N 4.832 120.503 115.700 -0.049 0.000 2.506 117 S HA 0.091 4.578 4.470 0.028 0.000 0.291 117 S C 0.090 174.664 174.600 -0.043 0.000 1.230 117 S CA 0.117 58.293 58.200 -0.039 0.000 1.107 117 S CB -0.178 63.004 63.200 -0.030 0.000 0.942 117 S HN 0.729 nan 8.310 nan 0.000 0.502 118 E N 2.653 122.828 120.200 -0.042 0.000 2.145 118 E HA 0.159 4.526 4.350 0.028 0.000 0.270 118 E C -0.134 176.445 176.600 -0.034 0.000 0.906 118 E CA -0.573 55.803 56.400 -0.040 0.000 0.761 118 E CB 0.913 30.588 29.700 -0.041 0.000 1.116 118 E HN 0.670 nan 8.360 nan 0.000 0.408 119 Q N 2.227 122.006 119.800 -0.036 0.000 2.227 119 Q HA 0.329 4.686 4.340 0.028 0.000 0.245 119 Q C -0.601 175.379 176.000 -0.032 0.000 0.926 119 Q CA -0.834 54.945 55.803 -0.040 0.000 0.895 119 Q CB 1.127 29.829 28.738 -0.060 0.000 1.230 119 Q HN 0.165 nan 8.270 nan 0.000 0.450 120 E N 1.828 122.009 120.200 -0.031 0.000 2.081 120 E HA 0.100 4.467 4.350 0.028 0.000 0.270 120 E C -0.814 175.770 176.600 -0.027 0.000 1.180 120 E CA -0.113 56.272 56.400 -0.025 0.000 0.926 120 E CB 0.111 29.797 29.700 -0.023 0.000 1.035 120 E HN 0.497 nan 8.360 nan 0.000 0.418 121 I N 5.267 125.824 120.570 -0.021 0.000 2.452 121 I HA 0.199 4.386 4.170 0.028 0.000 0.287 121 I C -2.167 173.940 176.117 -0.018 0.000 1.079 121 I CA -2.055 59.234 61.300 -0.019 0.000 1.387 121 I CB 0.308 38.303 38.000 -0.009 0.000 1.404 121 I HN 0.320 nan 8.210 nan 0.000 0.522 122 P HA 0.179 nan 4.420 nan 0.000 0.268 122 P C -0.931 176.356 177.300 -0.022 0.000 1.205 122 P CA -0.171 62.916 63.100 -0.023 0.000 0.771 122 P CB 0.444 32.128 31.700 -0.026 0.000 0.858 123 E N 2.256 122.443 120.200 -0.023 0.000 2.343 123 E HA 0.090 4.456 4.350 0.028 0.000 0.269 123 E C 0.948 177.529 176.600 -0.032 0.000 1.047 123 E CA -0.462 55.925 56.400 -0.022 0.000 0.874 123 E CB 0.358 30.046 29.700 -0.020 0.000 1.033 123 E HN 0.307 nan 8.360 nan 0.000 0.409 124 I N 2.034 122.584 120.570 -0.033 0.000 2.402 124 I HA 0.065 4.252 4.170 0.028 0.000 0.221 124 I C 0.356 176.429 176.117 -0.074 0.000 1.059 124 I CA 0.988 62.259 61.300 -0.048 0.000 1.371 124 I CB -1.630 36.352 38.000 -0.030 0.000 1.182 124 I HN 0.745 nan 8.210 nan 0.000 0.403 125 N N 0.612 119.263 118.700 -0.082 0.000 2.671 125 N HA -0.195 4.562 4.740 0.028 0.000 0.261 125 N C -1.399 174.009 175.510 -0.171 0.000 1.053 125 N CA 0.412 53.397 53.050 -0.109 0.000 0.732 125 N CB -1.803 36.634 38.487 -0.083 0.000 0.887 125 N HN 0.518 nan 8.380 nan 0.000 0.546 126 L N 1.214 122.276 121.223 -0.269 0.000 2.295 126 L HA 0.423 4.780 4.340 0.028 0.000 0.285 126 L C 1.003 177.488 176.870 -0.641 0.000 1.035 126 L CA -0.373 54.203 54.840 -0.440 0.000 0.806 126 L CB 1.626 43.355 42.059 -0.550 0.000 1.214 126 L HN 0.276 nan 8.230 nan 0.000 0.426 127 Q N 2.215 121.731 119.800 -0.472 0.000 2.314 127 Q HA 0.366 4.723 4.340 0.028 0.000 0.258 127 Q C -1.282 174.398 176.000 -0.532 0.000 0.954 127 Q CA -0.027 55.538 55.803 -0.397 0.000 0.890 127 Q CB 1.027 29.633 28.738 -0.219 0.000 1.210 127 Q HN 0.391 nan 8.270 nan 0.000 0.410 128 F N 1.187 121.067 119.950 -0.118 0.000 2.443 128 F HA 0.151 4.680 4.527 0.003 0.000 0.335 128 F C 1.150 176.823 175.800 -0.213 0.000 1.104 128 F CA -0.695 57.214 58.000 -0.151 0.000 1.013 128 F CB 1.264 40.179 39.000 -0.142 0.000 1.136 128 F HN 0.538 nan 8.300 nan 0.000 0.470 129 D N 2.258 122.606 120.400 -0.088 0.000 2.178 129 D HA -0.014 4.643 4.640 0.028 0.000 0.202 129 D C 0.354 176.437 176.300 -0.362 0.000 0.974 129 D CA 1.738 55.589 54.000 -0.249 0.000 0.841 129 D CB 0.416 41.056 40.800 -0.266 0.000 0.953 129 D HN 0.266 nan 8.370 nan 0.000 0.478 130 I N -0.433 119.915 120.570 -0.371 0.000 2.656 130 I HA 0.100 4.287 4.170 0.028 0.000 0.292 130 I C -1.014 174.944 176.117 -0.266 0.000 1.144 130 I CA -0.474 60.607 61.300 -0.364 0.000 1.038 130 I CB 2.398 40.081 38.000 -0.529 0.000 1.244 130 I HN -0.248 nan 8.210 nan 0.000 0.420 131 S N 4.335 119.961 115.700 -0.122 0.000 2.575 131 S HA 0.953 5.440 4.470 0.028 0.000 0.278 131 S C -0.965 173.618 174.600 -0.028 0.000 1.139 131 S CA -0.676 57.463 58.200 -0.102 0.000 0.954 131 S CB 2.057 65.171 63.200 -0.142 0.000 1.054 131 S HN 0.821 nan 8.310 nan 0.000 0.483 132 A N 2.077 124.892 122.820 -0.009 0.000 2.435 132 A HA 0.864 5.201 4.320 0.028 0.000 0.304 132 A C -0.391 177.155 177.584 -0.065 0.000 1.064 132 A CA -0.870 51.169 52.037 0.004 0.000 0.727 132 A CB 1.661 20.708 19.000 0.078 0.000 1.284 132 A HN 0.782 nan 8.150 nan 0.000 0.415 133 T N 2.547 117.053 114.554 -0.080 0.000 2.788 133 T HA 0.574 4.940 4.350 0.028 0.000 0.296 133 T C 0.011 174.637 174.700 -0.124 0.000 1.009 133 T CA 0.012 62.037 62.100 -0.126 0.000 0.949 133 T CB -0.139 68.640 68.868 -0.149 0.000 0.946 133 T HN 0.728 nan 8.240 nan 0.000 0.453 134 I N -0.274 120.210 120.570 -0.143 0.000 3.206 134 I HA 0.827 5.013 4.170 0.028 0.000 0.313 134 I C 0.280 176.428 176.117 0.050 0.000 1.103 134 I CA -1.295 59.921 61.300 -0.140 0.000 0.985 134 I CB 1.839 39.461 38.000 -0.630 0.000 1.240 134 I HN 0.483 nan 8.210 nan 0.000 0.464 135 S N 1.549 117.287 115.700 0.062 0.000 2.549 135 S HA 0.192 4.679 4.470 0.028 0.000 0.279 135 S C 0.836 175.417 174.600 -0.032 0.000 1.321 135 S CA 0.012 58.194 58.200 -0.031 0.000 1.054 135 S CB 1.023 64.180 63.200 -0.073 0.000 0.899 135 S HN 0.712 nan 8.310 nan 0.000 0.497 136 S N 3.250 118.928 115.700 -0.037 0.000 2.353 136 S HA -0.148 4.338 4.470 0.028 0.000 0.222 136 S C 1.366 176.052 174.600 0.144 0.000 1.035 136 S CA 1.636 59.892 58.200 0.093 0.000 1.025 136 S CB -0.811 62.453 63.200 0.107 0.000 0.902 136 S HN 0.882 nan 8.310 nan 0.000 0.440 137 D N 1.190 121.627 120.400 0.062 0.000 2.126 137 D HA -0.104 4.552 4.640 0.028 0.000 0.190 137 D C 2.163 178.536 176.300 0.123 0.000 1.001 137 D CA 1.503 55.545 54.000 0.069 0.000 0.841 137 D CB -0.979 39.838 40.800 0.028 0.000 0.949 137 D HN 0.435 nan 8.370 nan 0.000 0.446 138 G N -0.309 108.588 108.800 0.161 0.000 2.476 138 G HA2 -0.311 3.666 3.960 0.028 0.000 0.218 138 G HA3 -0.311 3.666 3.960 0.028 0.000 0.218 138 G C 1.569 176.695 174.900 0.376 0.000 1.164 138 G CA 0.724 46.017 45.100 0.323 0.000 0.768 138 G HN 0.320 nan 8.290 nan 0.000 0.560 139 F N 1.410 121.396 119.950 0.059 0.000 2.216 139 F HA 0.072 4.621 4.527 0.036 0.000 0.300 139 F C 2.476 178.330 175.800 0.091 0.000 1.085 139 F CA 1.861 59.889 58.000 0.047 0.000 1.326 139 F CB -0.049 38.917 39.000 -0.056 0.000 1.027 139 F HN 0.104 nan 8.300 nan 0.000 0.497 140 K N -0.091 120.347 120.400 0.063 0.000 1.984 140 K HA -0.141 4.196 4.320 0.028 0.000 0.209 140 K C 2.285 178.844 176.600 -0.068 0.000 1.046 140 K CA 1.646 57.905 56.287 -0.046 0.000 0.934 140 K CB -0.452 32.074 32.500 0.042 0.000 0.717 140 K HN 0.219 nan 8.250 nan 0.000 0.438 141 S N 1.022 116.730 115.700 0.013 0.000 2.381 141 S HA -0.260 4.226 4.470 0.028 0.000 0.230 141 S C 2.050 176.645 174.600 -0.010 0.000 1.052 141 S CA 1.572 59.780 58.200 0.013 0.000 1.068 141 S CB -0.500 62.731 63.200 0.053 0.000 0.918 141 S HN 0.548 nan 8.310 nan 0.000 0.448 142 A N 1.384 124.219 122.820 0.026 0.000 1.851 142 A HA -0.088 4.248 4.320 0.028 0.000 0.216 142 A C 2.150 179.681 177.584 -0.089 0.000 1.195 142 A CA 1.541 53.588 52.037 0.018 0.000 0.622 142 A CB -0.843 18.271 19.000 0.191 0.000 0.831 142 A HN 0.472 nan 8.150 nan 0.000 0.444 143 I N -0.102 120.324 120.570 -0.240 0.000 2.226 143 I HA -0.239 3.948 4.170 0.028 0.000 0.245 143 I C 2.732 178.769 176.117 -0.133 0.000 1.100 143 I CA 1.472 62.626 61.300 -0.243 0.000 1.374 143 I CB -0.287 37.452 38.000 -0.436 0.000 1.057 143 I HN 0.290 nan 8.210 nan 0.000 0.413 144 S N 0.413 116.043 115.700 -0.117 0.000 2.359 144 S HA -0.264 4.223 4.470 0.028 0.000 0.223 144 S C 1.819 176.390 174.600 -0.049 0.000 1.039 144 S CA 1.593 59.752 58.200 -0.069 0.000 1.042 144 S CB -0.409 62.759 63.200 -0.054 0.000 0.915 144 S HN 0.462 nan 8.310 nan 0.000 0.439 145 E N 0.294 120.467 120.200 -0.045 0.000 2.070 145 E HA -0.148 4.219 4.350 0.028 0.000 0.197 145 E C 2.131 178.713 176.600 -0.030 0.000 1.004 145 E CA 1.510 57.890 56.400 -0.034 0.000 0.805 145 E CB -0.224 29.456 29.700 -0.034 0.000 0.744 145 E HN 0.284 nan 8.360 nan 0.000 0.451 146 V N 0.406 120.300 119.914 -0.033 0.000 2.407 146 V HA -0.179 3.958 4.120 0.028 0.000 0.245 146 V C 2.187 178.271 176.094 -0.016 0.000 1.041 146 V CA 1.572 63.860 62.300 -0.021 0.000 1.040 146 V CB -0.263 31.549 31.823 -0.017 0.000 0.671 146 V HN 0.177 nan 8.190 nan 0.000 0.455 147 S N -0.112 115.574 115.700 -0.023 0.000 2.419 147 S HA -0.205 4.281 4.470 0.028 0.000 0.235 147 S C 2.016 176.608 174.600 -0.014 0.000 1.019 147 S CA 1.804 59.995 58.200 -0.016 0.000 0.982 147 S CB -0.418 62.767 63.200 -0.024 0.000 0.789 147 S HN 0.668 nan 8.310 nan 0.000 0.490 148 T N 1.514 116.058 114.554 -0.018 0.000 2.897 148 T HA -0.064 4.303 4.350 0.028 0.000 0.271 148 T C 1.676 176.369 174.700 -0.011 0.000 1.084 148 T CA 1.469 63.560 62.100 -0.015 0.000 1.123 148 T CB -0.162 68.696 68.868 -0.017 0.000 0.865 148 T HN 0.512 nan 8.240 nan 0.000 0.496 149 V N -3.197 116.712 119.914 -0.008 0.000 3.502 149 V HA 0.485 4.622 4.120 0.028 0.000 0.288 149 V C 0.465 176.558 176.094 -0.001 0.000 1.461 149 V CA -0.187 62.110 62.300 -0.005 0.000 1.029 149 V CB 0.677 32.497 31.823 -0.005 0.000 0.843 149 V HN 0.199 nan 8.190 nan 0.000 0.438 150 T N 1.514 116.069 114.554 0.002 0.000 2.889 150 T HA 0.491 4.858 4.350 0.028 0.000 0.315 150 T C -1.206 173.501 174.700 0.013 0.000 1.291 150 T CA 0.408 62.513 62.100 0.008 0.000 1.028 150 T CB 1.977 70.852 68.868 0.011 0.000 1.235 150 T HN 0.588 nan 8.240 nan 0.000 0.491 151 D N 1.178 121.589 120.400 0.019 0.000 2.501 151 D HA 0.258 4.915 4.640 0.028 0.000 0.226 151 D C -0.277 176.052 176.300 0.049 0.000 1.198 151 D CA -0.418 53.600 54.000 0.030 0.000 0.830 151 D CB 0.052 40.865 40.800 0.022 0.000 1.014 151 D HN 0.187 nan 8.370 nan 0.000 0.496 152 N N 0.674 119.400 118.700 0.043 0.000 2.576 152 N HA 0.203 4.960 4.740 0.028 0.000 0.269 152 N C -1.223 174.316 175.510 0.048 0.000 1.058 152 N CA -0.456 52.622 53.050 0.047 0.000 0.860 152 N CB 2.306 40.808 38.487 0.024 0.000 1.249 152 N HN -0.053 nan 8.380 nan 0.000 0.525 153 V N 2.346 122.309 119.914 0.081 0.000 2.408 153 V HA 0.210 4.347 4.120 0.028 0.000 0.267 153 V C 0.508 176.657 176.094 0.091 0.000 1.047 153 V CA -0.606 61.744 62.300 0.083 0.000 0.937 153 V CB 1.179 33.065 31.823 0.104 0.000 0.999 153 V HN 0.249 nan 8.190 nan 0.000 0.472 154 V N 6.540 126.485 119.914 0.052 0.000 2.498 154 V HA 0.334 4.471 4.120 0.028 0.000 0.279 154 V C 0.103 176.221 176.094 0.040 0.000 1.048 154 V CA -0.324 61.998 62.300 0.036 0.000 0.967 154 V CB 1.635 33.475 31.823 0.028 0.000 0.988 154 V HN 0.596 nan 8.190 nan 0.000 0.473 155 V N 4.806 124.723 119.914 0.005 0.000 2.417 155 V HA 0.475 4.612 4.120 0.028 0.000 0.291 155 V C -0.114 175.921 176.094 -0.098 0.000 1.024 155 V CA -0.561 61.647 62.300 -0.154 0.000 0.861 155 V CB 1.647 33.188 31.823 -0.471 0.000 0.985 155 V HN 0.947 nan 8.190 nan 0.000 0.436 156 E N 2.464 122.705 120.200 0.068 0.000 2.222 156 E HA 0.713 5.080 4.350 0.028 0.000 0.267 156 E C -0.351 176.499 176.600 0.417 0.000 0.884 156 E CA -0.581 55.970 56.400 0.252 0.000 0.764 156 E CB 2.147 31.980 29.700 0.223 0.000 1.169 156 E HN 0.849 nan 8.360 nan 0.000 0.413 157 G N 2.646 111.678 108.800 0.388 0.000 2.609 157 G HA2 0.511 4.488 3.960 0.028 0.000 0.308 157 G HA3 0.511 4.488 3.960 0.028 0.000 0.308 157 G C -1.453 173.453 174.900 0.010 0.000 1.369 157 G CA -0.214 45.081 45.100 0.325 0.000 0.958 157 G HN 0.561 nan 8.290 nan 0.000 0.499 158 H N -0.057 119.186 119.070 0.288 0.000 2.908 158 H HA 0.287 4.860 4.556 0.029 0.000 0.350 158 H C 0.981 176.211 175.328 -0.163 0.000 1.217 158 H CA -0.771 55.359 56.048 0.136 0.000 1.168 158 H CB 2.254 32.053 29.762 0.062 0.000 1.891 158 H HN 0.478 nan 8.280 nan 0.000 0.566 159 E N 0.669 120.587 120.200 -0.470 0.000 2.265 159 E HA -0.176 4.191 4.350 0.028 0.000 0.196 159 E C 0.228 176.656 176.600 -0.287 0.000 0.996 159 E CA 1.691 57.595 56.400 -0.827 0.000 0.832 159 E CB 0.122 29.372 29.700 -0.751 0.000 0.756 159 E HN 0.784 nan 8.360 nan 0.000 0.491 160 D N 0.004 120.342 120.400 -0.103 0.000 2.514 160 D HA 0.028 4.685 4.640 0.028 0.000 0.225 160 D C 0.690 177.018 176.300 0.047 0.000 1.159 160 D CA -0.235 53.748 54.000 -0.029 0.000 0.823 160 D CB 0.310 41.085 40.800 -0.041 0.000 1.097 160 D HN 0.205 nan 8.370 nan 0.000 0.519 161 R N 0.010 120.575 120.500 0.108 0.000 2.692 161 R HA 0.591 4.947 4.340 0.028 0.000 0.269 161 R C -1.846 174.603 176.300 0.249 0.000 1.030 161 R CA -0.804 55.394 56.100 0.164 0.000 0.882 161 R CB 0.595 30.968 30.300 0.121 0.000 1.250 161 R HN -0.112 nan 8.270 nan 0.000 0.465 162 I N 1.503 122.241 120.570 0.280 0.000 2.509 162 I HA 0.467 4.653 4.170 0.028 0.000 0.293 162 I C -0.494 175.809 176.117 0.311 0.000 1.020 162 I CA -0.871 60.625 61.300 0.326 0.000 1.088 162 I CB 1.880 40.080 38.000 0.334 0.000 1.267 162 I HN 0.390 nan 8.210 nan 0.000 0.430 163 L N 5.829 127.208 121.223 0.260 0.000 2.346 163 L HA 0.644 5.000 4.340 0.028 0.000 0.276 163 L C -0.656 176.311 176.870 0.160 0.000 1.006 163 L CA -0.645 54.305 54.840 0.184 0.000 0.817 163 L CB 1.901 44.049 42.059 0.149 0.000 1.272 163 L HN 0.471 nan 8.230 nan 0.000 0.421 164 I N 4.096 124.751 120.570 0.142 0.000 2.362 164 I HA 0.395 4.582 4.170 0.028 0.000 0.289 164 I C -0.408 175.741 176.117 0.053 0.000 0.994 164 I CA -0.469 60.895 61.300 0.106 0.000 1.158 164 I CB 1.457 39.547 38.000 0.151 0.000 1.315 164 I HN 0.667 nan 8.210 nan 0.000 0.451 165 K N 5.234 125.661 120.400 0.045 0.000 2.512 165 K HA 0.901 5.238 4.320 0.028 0.000 0.263 165 K C -1.651 174.964 176.600 0.025 0.000 0.966 165 K CA -0.876 55.429 56.287 0.030 0.000 0.851 165 K CB 2.600 35.123 32.500 0.038 0.000 1.395 165 K HN 0.463 nan 8.250 nan 0.000 0.440 166 A N 0.882 123.712 122.820 0.016 0.000 2.340 166 A HA 0.459 4.796 4.320 0.028 0.000 0.331 166 A C -0.349 177.244 177.584 0.015 0.000 1.140 166 A CA -0.601 51.444 52.037 0.014 0.000 0.801 166 A CB 1.093 20.098 19.000 0.007 0.000 1.234 166 A HN 0.911 nan 8.150 nan 0.000 0.469 167 E N 1.187 121.396 120.200 0.014 0.000 2.715 167 E HA 0.165 4.531 4.350 0.028 0.000 0.224 167 E C 1.097 177.703 176.600 0.011 0.000 0.962 167 E CA 0.131 56.540 56.400 0.014 0.000 1.145 167 E CB 0.982 30.693 29.700 0.018 0.000 1.083 167 E HN 0.848 nan 8.360 nan 0.000 0.506 168 G N 1.132 109.937 108.800 0.009 0.000 2.522 168 G HA2 -0.146 3.830 3.960 0.028 0.000 0.223 168 G HA3 -0.146 3.830 3.960 0.028 0.000 0.223 168 G C 0.793 175.697 174.900 0.006 0.000 1.565 168 G CA -0.187 44.918 45.100 0.007 0.000 1.053 168 G HN 0.109 nan 8.290 nan 0.000 0.547 169 E N -0.651 119.551 120.200 0.004 0.000 2.268 169 E HA -0.009 4.358 4.350 0.028 0.000 0.195 169 E C 0.420 177.021 176.600 0.002 0.000 0.995 169 E CA 0.327 56.729 56.400 0.003 0.000 0.836 169 E CB 0.013 29.714 29.700 0.002 0.000 0.763 169 E HN 0.265 nan 8.360 nan 0.000 0.491 170 S N 0.304 116.004 115.700 0.002 0.000 2.565 170 S HA 0.349 4.835 4.470 0.028 0.000 0.290 170 S C -0.601 174.000 174.600 0.001 0.000 1.150 170 S CA -0.662 57.538 58.200 0.000 0.000 1.058 170 S CB 1.874 65.073 63.200 -0.002 0.000 1.032 170 S HN 0.083 nan 8.310 nan 0.000 0.510 171 E N 1.313 121.513 120.200 0.000 0.000 2.185 171 E HA 0.571 4.937 4.350 0.028 0.000 0.261 171 E C -1.483 175.115 176.600 -0.003 0.000 0.879 171 E CA -0.470 55.931 56.400 0.002 0.000 0.756 171 E CB 1.637 31.339 29.700 0.003 0.000 1.152 171 E HN 0.287 nan 8.360 nan 0.000 0.416 172 V N 3.035 122.948 119.914 -0.002 0.000 2.709 172 V HA 0.420 4.557 4.120 0.028 0.000 0.308 172 V C -0.676 175.414 176.094 -0.007 0.000 1.062 172 V CA -0.733 61.562 62.300 -0.009 0.000 0.901 172 V CB 2.081 33.896 31.823 -0.012 0.000 1.003 172 V HN 0.676 nan 8.190 nan 0.000 0.425 173 E N 3.467 123.657 120.200 -0.017 0.000 2.281 173 E HA 0.542 4.909 4.350 0.028 0.000 0.266 173 E C -2.093 174.477 176.600 -0.051 0.000 0.893 173 E CA -0.448 55.942 56.400 -0.015 0.000 0.798 173 E CB 2.248 31.946 29.700 -0.003 0.000 1.245 173 E HN 0.446 nan 8.360 nan 0.000 0.410 174 V N 4.454 124.328 119.914 -0.067 0.000 2.328 174 V HA 0.305 4.442 4.120 0.028 0.000 0.278 174 V C -0.002 175.945 176.094 -0.246 0.000 1.021 174 V CA -0.601 61.596 62.300 -0.172 0.000 0.838 174 V CB 1.108 32.836 31.823 -0.159 0.000 0.999 174 V HN 0.685 nan 8.190 nan 0.000 0.447 175 E N 4.382 124.398 120.200 -0.307 0.000 2.175 175 E HA 0.559 4.926 4.350 0.028 0.000 0.278 175 E C -1.642 174.719 176.600 -0.399 0.000 0.969 175 E CA -0.625 55.648 56.400 -0.211 0.000 0.796 175 E CB 1.140 30.788 29.700 -0.086 0.000 1.104 175 E HN 0.528 nan 8.360 nan 0.000 0.395 176 F N 2.702 122.697 119.950 0.075 0.000 2.427 176 F HA 0.331 4.877 4.527 0.033 0.000 0.348 176 F C 0.022 175.864 175.800 0.070 0.000 1.125 176 F CA -0.629 57.416 58.000 0.075 0.000 0.989 176 F CB 1.813 40.868 39.000 0.092 0.000 1.165 176 F HN 0.274 nan 8.300 nan 0.000 0.442 177 S N 2.025 117.838 115.700 0.188 0.000 2.704 177 S HA 0.454 4.940 4.470 0.028 0.000 0.305 177 S C 0.838 175.503 174.600 0.107 0.000 1.107 177 S CA -1.155 57.116 58.200 0.119 0.000 0.993 177 S CB 2.316 65.553 63.200 0.062 0.000 1.110 177 S HN 0.601 nan 8.310 nan 0.000 0.534 178 K N 0.972 121.414 120.400 0.069 0.000 2.001 178 K HA -0.128 4.209 4.320 0.028 0.000 0.208 178 K C 1.668 178.294 176.600 0.043 0.000 1.048 178 K CA 1.749 58.066 56.287 0.049 0.000 0.932 178 K CB -0.249 32.267 32.500 0.026 0.000 0.715 178 K HN 0.779 nan 8.250 nan 0.000 0.437 179 D N -0.412 120.007 120.400 0.033 0.000 2.178 179 D HA -0.143 4.514 4.640 0.028 0.000 0.202 179 D C 1.667 177.987 176.300 0.033 0.000 0.974 179 D CA 1.211 55.226 54.000 0.025 0.000 0.841 179 D CB -0.761 40.047 40.800 0.014 0.000 0.953 179 D HN -0.043 nan 8.370 nan 0.000 0.478 180 T N -1.114 113.466 114.554 0.043 0.000 3.051 180 T HA 0.150 4.516 4.350 0.028 0.000 0.269 180 T C 1.528 176.269 174.700 0.069 0.000 1.127 180 T CA 1.622 63.752 62.100 0.049 0.000 1.107 180 T CB -0.713 68.184 68.868 0.049 0.000 0.898 180 T HN 0.578 nan 8.240 nan 0.000 0.517 181 G N -0.310 108.534 108.800 0.074 0.000 2.189 181 G HA2 -0.262 3.715 3.960 0.028 0.000 0.267 181 G HA3 -0.262 3.715 3.960 0.028 0.000 0.267 181 G C 1.011 175.987 174.900 0.126 0.000 0.975 181 G CA 0.493 45.642 45.100 0.083 0.000 0.644 181 G HN 0.694 nan 8.290 nan 0.000 0.537 182 G N -0.730 108.172 108.800 0.170 0.000 2.408 182 G HA2 0.260 4.237 3.960 0.028 0.000 0.215 182 G HA3 0.260 4.237 3.960 0.028 0.000 0.215 182 G C 0.867 175.915 174.900 0.246 0.000 1.156 182 G CA 0.693 45.964 45.100 0.285 0.000 0.793 182 G HN 0.841 nan 8.290 nan 0.000 0.535 183 L N 2.110 123.446 121.223 0.188 0.000 2.282 183 L HA 0.323 4.680 4.340 0.028 0.000 0.287 183 L C 1.435 178.327 176.870 0.036 0.000 1.075 183 L CA -0.023 54.883 54.840 0.110 0.000 0.839 183 L CB 1.150 43.291 42.059 0.136 0.000 1.219 183 L HN 0.384 nan 8.230 nan 0.000 0.434 184 Q N 3.429 123.212 119.800 -0.028 0.000 2.172 184 Q HA -0.019 4.338 4.340 0.028 0.000 0.200 184 Q C -0.109 175.826 176.000 -0.108 0.000 0.964 184 Q CA 1.164 56.899 55.803 -0.113 0.000 0.855 184 Q CB 0.465 29.006 28.738 -0.329 0.000 0.918 184 Q HN 0.744 nan 8.270 nan 0.000 0.444 185 D N -0.588 119.762 120.400 -0.083 0.000 2.886 185 D HA 0.200 4.856 4.640 0.028 0.000 0.216 185 D C -1.953 174.336 176.300 -0.018 0.000 1.256 185 D CA -0.464 53.502 54.000 -0.057 0.000 0.844 185 D CB 1.442 42.189 40.800 -0.088 0.000 1.669 185 D HN 0.150 nan 8.370 nan 0.000 0.513 186 L N 3.388 124.616 121.223 0.010 0.000 2.446 186 L HA 0.393 4.749 4.340 0.028 0.000 0.268 186 L C -1.049 175.861 176.870 0.068 0.000 0.975 186 L CA -0.387 54.483 54.840 0.050 0.000 0.848 186 L CB 1.761 43.860 42.059 0.067 0.000 1.225 186 L HN 0.557 nan 8.230 nan 0.000 0.410 187 E N 4.602 124.841 120.200 0.065 0.000 2.070 187 E HA 0.239 4.606 4.350 0.028 0.000 0.261 187 E C -1.529 175.125 176.600 0.090 0.000 0.926 187 E CA -0.433 56.002 56.400 0.058 0.000 0.760 187 E CB 1.017 30.723 29.700 0.009 0.000 1.133 187 E HN 0.389 nan 8.360 nan 0.000 0.420 188 F N 2.473 122.408 119.950 -0.025 0.000 2.421 188 F HA 0.299 4.844 4.527 0.029 0.000 0.337 188 F C 0.644 176.425 175.800 -0.032 0.000 1.105 188 F CA -0.253 57.728 58.000 -0.031 0.000 1.049 188 F CB 1.473 40.467 39.000 -0.010 0.000 1.139 188 F HN 0.314 nan 8.300 nan 0.000 0.479 189 S N 3.167 118.339 115.700 -0.880 0.000 2.904 189 S HA 0.313 4.800 4.470 0.028 0.000 0.260 189 S C -0.413 173.742 174.600 -0.742 0.000 1.000 189 S CA -0.504 57.342 58.200 -0.591 0.000 1.274 189 S CB -0.173 62.856 63.200 -0.284 0.000 1.196 189 S HN 0.698 nan 8.310 nan 0.000 0.678 190 K N 0.936 120.500 120.400 -1.394 0.000 2.806 190 K HA 0.070 4.407 4.320 0.028 0.000 0.293 190 K C -1.813 174.449 176.600 -0.563 0.000 1.135 190 K CA -0.164 55.706 56.287 -0.695 0.000 0.960 190 K CB 0.993 33.281 32.500 -0.353 0.000 1.374 190 K HN 0.250 nan 8.250 nan 0.000 0.400 191 E N 1.536 121.723 120.200 -0.021 0.000 2.452 191 E HA 0.092 4.458 4.350 0.028 0.000 0.261 191 E C -0.833 175.719 176.600 -0.080 0.000 0.987 191 E CA 0.659 57.087 56.400 0.047 0.000 0.926 191 E CB 0.902 30.649 29.700 0.077 0.000 0.934 191 E HN 0.374 nan 8.360 nan 0.000 0.452 192 S N 2.854 118.503 115.700 -0.084 0.000 2.569 192 S HA 0.538 5.025 4.470 0.028 0.000 0.280 192 S C -0.803 173.915 174.600 0.196 0.000 1.111 192 S CA -0.859 57.343 58.200 0.002 0.000 0.887 192 S CB 2.027 65.108 63.200 -0.199 0.000 1.095 192 S HN 0.362 nan 8.310 nan 0.000 0.476 193 K N 1.746 122.291 120.400 0.241 0.000 2.587 193 K HA 0.371 4.708 4.320 0.028 0.000 0.256 193 K C -1.885 174.811 176.600 0.161 0.000 0.974 193 K CA -0.284 56.131 56.287 0.214 0.000 0.855 193 K CB 1.208 33.778 32.500 0.118 0.000 1.292 193 K HN 0.823 nan 8.250 nan 0.000 0.444 194 N N 0.753 119.523 118.700 0.117 0.000 2.823 194 N HA 0.287 5.044 4.740 0.028 0.000 0.251 194 N C -1.607 173.753 175.510 -0.251 0.000 1.392 194 N CA -0.520 52.486 53.050 -0.073 0.000 0.864 194 N CB 2.005 40.450 38.487 -0.070 0.000 1.481 194 N HN 0.566 nan 8.380 nan 0.000 0.508 195 S N 0.387 115.843 115.700 -0.407 0.000 2.593 195 S HA 0.684 5.170 4.470 0.028 0.000 0.297 195 S C -1.355 172.863 174.600 -0.637 0.000 1.112 195 S CA -0.437 57.559 58.200 -0.339 0.000 1.043 195 S CB 1.252 64.367 63.200 -0.143 0.000 1.054 195 S HN 0.493 nan 8.310 nan 0.000 0.516 196 Y N -0.160 120.165 120.300 0.042 0.000 2.504 196 Y HA 0.510 5.080 4.550 0.033 0.000 0.344 196 Y C 0.418 176.375 175.900 0.096 0.000 1.023 196 Y CA -0.972 57.168 58.100 0.066 0.000 1.020 196 Y CB 2.054 40.556 38.460 0.069 0.000 1.282 196 Y HN 0.818 nan 8.280 nan 0.000 0.454 197 S N 1.496 117.374 115.700 0.298 0.000 2.575 197 S HA 0.163 4.650 4.470 0.028 0.000 0.295 197 S C 1.081 175.835 174.600 0.256 0.000 1.267 197 S CA 0.309 58.678 58.200 0.282 0.000 1.074 197 S CB 0.528 64.005 63.200 0.462 0.000 0.829 197 S HN 0.875 nan 8.310 nan 0.000 0.497 198 A N 4.398 127.310 122.820 0.154 0.000 2.014 198 A HA -0.023 4.314 4.320 0.028 0.000 0.218 198 A C 1.983 179.611 177.584 0.073 0.000 1.163 198 A CA 1.251 53.349 52.037 0.100 0.000 0.652 198 A CB -0.554 18.476 19.000 0.051 0.000 0.808 198 A HN 1.024 nan 8.150 nan 0.000 0.449 199 E N -1.668 118.559 120.200 0.044 0.000 2.158 199 E HA -0.183 4.184 4.350 0.028 0.000 0.191 199 E C 1.671 178.236 176.600 -0.060 0.000 0.982 199 E CA 0.988 57.358 56.400 -0.050 0.000 0.823 199 E CB -0.572 29.048 29.700 -0.133 0.000 0.766 199 E HN 0.683 nan 8.360 nan 0.000 0.468 200 Y N 1.208 121.558 120.300 0.084 0.000 2.242 200 Y HA -0.077 4.491 4.550 0.030 0.000 0.291 200 Y C 2.247 178.212 175.900 0.109 0.000 1.137 200 Y CA 0.995 59.173 58.100 0.130 0.000 1.181 200 Y CB 0.007 38.595 38.460 0.214 0.000 0.989 200 Y HN 0.006 nan 8.280 nan 0.000 0.527 201 L N -0.460 120.925 121.223 0.270 0.000 2.201 201 L HA -0.212 4.145 4.340 0.028 0.000 0.212 201 L C 2.118 179.017 176.870 0.048 0.000 1.105 201 L CA 1.126 56.067 54.840 0.168 0.000 0.775 201 L CB -0.304 41.845 42.059 0.149 0.000 0.913 201 L HN 0.314 nan 8.230 nan 0.000 0.440 202 D N -0.079 120.333 120.400 0.020 0.000 2.162 202 D HA -0.166 4.491 4.640 0.028 0.000 0.203 202 D C 1.370 177.644 176.300 -0.044 0.000 0.967 202 D CA 0.894 54.879 54.000 -0.025 0.000 0.840 202 D CB 0.232 41.013 40.800 -0.032 0.000 0.972 202 D HN 0.290 nan 8.370 nan 0.000 0.482 203 D N 0.311 120.684 120.400 -0.045 0.000 2.190 203 D HA -0.122 4.535 4.640 0.028 0.000 0.200 203 D C 1.946 178.178 176.300 -0.113 0.000 0.992 203 D CA 0.519 54.480 54.000 -0.065 0.000 0.854 203 D CB -0.032 40.747 40.800 -0.034 0.000 0.936 203 D HN 0.166 nan 8.370 nan 0.000 0.462 204 V N 0.701 120.518 119.914 -0.161 0.000 3.608 204 V HA 0.015 4.151 4.120 0.028 0.000 0.269 204 V C 2.182 178.191 176.094 -0.141 0.000 1.245 204 V CA 0.235 62.375 62.300 -0.268 0.000 1.138 204 V CB -0.092 31.390 31.823 -0.567 0.000 0.841 204 V HN 0.174 nan 8.190 nan 0.000 0.451 205 L N 0.469 121.652 121.223 -0.067 0.000 2.275 205 L HA -0.125 4.232 4.340 0.028 0.000 0.215 205 L C 2.595 179.432 176.870 -0.055 0.000 1.119 205 L CA 1.439 56.270 54.840 -0.015 0.000 0.790 205 L CB -0.625 41.422 42.059 -0.021 0.000 0.919 205 L HN 0.507 nan 8.230 nan 0.000 0.443 206 S N 0.434 116.073 115.700 -0.102 0.000 2.400 206 S HA -0.190 4.297 4.470 0.028 0.000 0.232 206 S C 1.863 176.343 174.600 -0.200 0.000 1.025 206 S CA 1.085 59.212 58.200 -0.123 0.000 0.993 206 S CB -0.666 62.463 63.200 -0.118 0.000 0.808 206 S HN 0.416 nan 8.310 nan 0.000 0.478 207 L N 2.150 123.176 121.223 -0.328 0.000 2.265 207 L HA -0.086 4.271 4.340 0.028 0.000 0.215 207 L C 3.006 179.466 176.870 -0.684 0.000 1.117 207 L CA 1.436 55.864 54.840 -0.688 0.000 0.782 207 L CB -1.452 39.916 42.059 -1.151 0.000 0.914 207 L HN 0.575 nan 8.230 nan 0.000 0.441 208 T N -3.201 111.231 114.554 -0.204 0.000 3.007 208 T HA -0.155 4.212 4.350 0.028 0.000 0.270 208 T C 1.639 176.351 174.700 0.020 0.000 1.107 208 T CA 0.788 62.956 62.100 0.113 0.000 1.118 208 T CB -0.190 68.806 68.868 0.214 0.000 0.889 208 T HN 0.332 nan 8.240 nan 0.000 0.506 209 K N 0.563 120.922 120.400 -0.068 0.000 2.432 209 K HA 0.269 4.606 4.320 0.028 0.000 0.196 209 K C 1.848 178.411 176.600 -0.061 0.000 1.038 209 K CA 0.381 56.635 56.287 -0.055 0.000 0.986 209 K CB -0.197 32.266 32.500 -0.062 0.000 0.782 209 K HN 0.373 nan 8.250 nan 0.000 0.485 210 L N 0.528 121.691 121.223 -0.100 0.000 2.240 210 L HA -0.035 4.321 4.340 0.028 0.000 0.211 210 L C 0.725 177.586 176.870 -0.015 0.000 1.106 210 L CA 0.278 55.067 54.840 -0.084 0.000 0.793 210 L CB -0.052 41.904 42.059 -0.171 0.000 0.927 210 L HN 0.072 nan 8.230 nan 0.000 0.446 211 S N -3.336 112.388 115.700 0.041 0.000 2.556 211 S HA 0.282 4.768 4.470 0.028 0.000 0.271 211 S C -0.244 174.352 174.600 -0.006 0.000 1.135 211 S CA -0.869 57.354 58.200 0.038 0.000 0.858 211 S CB 1.837 65.077 63.200 0.067 0.000 1.114 211 S HN -0.044 nan 8.310 nan 0.000 0.468 212 D N -0.206 120.149 120.400 -0.075 0.000 2.178 212 D HA 0.121 4.778 4.640 0.028 0.000 0.202 212 D C -0.547 175.466 176.300 -0.477 0.000 0.974 212 D CA 1.631 55.469 54.000 -0.269 0.000 0.841 212 D CB 0.005 40.610 40.800 -0.326 0.000 0.953 212 D HN 0.549 nan 8.370 nan 0.000 0.478 213 Y N -1.151 119.121 120.300 -0.046 0.000 2.499 213 Y HA 0.492 5.057 4.550 0.025 0.000 0.347 213 Y C -0.540 175.240 175.900 -0.200 0.000 0.987 213 Y CA -1.294 56.743 58.100 -0.104 0.000 1.044 213 Y CB 1.967 40.367 38.460 -0.099 0.000 1.245 213 Y HN -0.387 nan 8.280 nan 0.000 0.461 214 V N 4.009 123.834 119.914 -0.148 0.000 2.448 214 V HA 0.405 4.541 4.120 0.028 0.000 0.295 214 V C -0.851 174.990 176.094 -0.421 0.000 1.025 214 V CA -0.919 61.072 62.300 -0.516 0.000 0.859 214 V CB 1.318 32.645 31.823 -0.826 0.000 0.988 214 V HN 0.760 nan 8.190 nan 0.000 0.431 215 K N 6.922 127.102 120.400 -0.366 0.000 2.312 215 K HA 0.452 4.788 4.320 0.028 0.000 0.287 215 K C -0.807 175.620 176.600 -0.288 0.000 1.062 215 K CA -0.397 55.768 56.287 -0.204 0.000 0.934 215 K CB 0.943 33.459 32.500 0.026 0.000 1.027 215 K HN 0.796 nan 8.250 nan 0.000 0.478 216 I N 2.549 122.956 120.570 -0.271 0.000 2.436 216 I HA 0.304 4.490 4.170 0.028 0.000 0.289 216 I C -1.399 174.624 176.117 -0.156 0.000 1.010 216 I CA -0.162 60.972 61.300 -0.276 0.000 1.098 216 I CB 1.788 39.589 38.000 -0.332 0.000 1.266 216 I HN 0.542 nan 8.210 nan 0.000 0.434 217 S N 7.473 123.018 115.700 -0.259 0.000 2.541 217 S HA 0.837 5.324 4.470 0.028 0.000 0.280 217 S C -0.868 173.548 174.600 -0.308 0.000 1.112 217 S CA -0.580 57.351 58.200 -0.449 0.000 0.925 217 S CB 1.652 64.195 63.200 -1.096 0.000 1.067 217 S HN 0.718 nan 8.310 nan 0.000 0.479 218 F N -1.167 118.632 119.950 -0.251 0.000 3.122 218 F HA 0.923 5.463 4.527 0.023 0.000 0.325 218 F C -0.417 175.513 175.800 0.217 0.000 1.162 218 F CA -0.626 57.425 58.000 0.086 0.000 0.876 218 F CB 0.759 39.813 39.000 0.089 0.000 1.429 218 F HN 0.957 nan 8.300 nan 0.000 0.484 219 G N 0.384 109.284 108.800 0.166 0.000 2.387 219 G HA2 0.309 4.286 3.960 0.028 0.000 0.294 219 G HA3 0.309 4.286 3.960 0.028 0.000 0.294 219 G C -2.332 172.653 174.900 0.141 0.000 1.509 219 G CA -1.305 43.779 45.100 -0.026 0.000 0.806 219 G HN 0.723 nan 8.290 nan 0.000 0.546 220 N N 0.745 119.478 118.700 0.054 0.000 2.365 220 N HA 0.157 4.914 4.740 0.028 0.000 0.265 220 N C 0.599 176.136 175.510 0.045 0.000 1.288 220 N CA 0.726 53.810 53.050 0.057 0.000 0.869 220 N CB 0.758 39.254 38.487 0.015 0.000 1.071 220 N HN 0.676 nan 8.380 nan 0.000 0.480 221 Q N -0.965 118.864 119.800 0.048 0.000 2.481 221 Q HA -0.240 4.116 4.340 0.028 0.000 0.272 221 Q C -0.917 175.117 176.000 0.055 0.000 1.157 221 Q CA 1.342 57.164 55.803 0.033 0.000 0.935 221 Q CB -1.108 27.635 28.738 0.008 0.000 1.338 221 Q HN 0.595 nan 8.270 nan 0.000 0.494 222 K N -0.629 119.846 120.400 0.124 0.000 2.444 222 K HA 0.653 4.990 4.320 0.028 0.000 0.252 222 K C -2.667 174.116 176.600 0.305 0.000 0.993 222 K CA -2.362 54.021 56.287 0.160 0.000 0.847 222 K CB 2.055 34.640 32.500 0.141 0.000 1.340 222 K HN -0.228 nan 8.250 nan 0.000 0.446 223 P HA 0.149 nan 4.420 nan 0.000 0.276 223 P C -1.153 176.317 177.300 0.284 0.000 1.244 223 P CA -0.709 62.577 63.100 0.310 0.000 0.801 223 P CB 0.514 32.311 31.700 0.162 0.000 1.006 224 L N 1.787 122.971 121.223 -0.065 0.000 2.349 224 L HA 0.327 4.683 4.340 0.028 0.000 0.275 224 L C -0.092 176.658 176.870 -0.201 0.000 1.115 224 L CA 0.317 54.943 54.840 -0.357 0.000 0.820 224 L CB 0.264 41.674 42.059 -1.083 0.000 1.135 224 L HN 0.321 nan 8.230 nan 0.000 0.445 225 Q N 4.844 124.509 119.800 -0.225 0.000 2.310 225 Q HA 0.493 4.850 4.340 0.028 0.000 0.270 225 Q C -1.860 174.020 176.000 -0.200 0.000 1.025 225 Q CA -0.615 55.071 55.803 -0.194 0.000 0.772 225 Q CB 1.362 29.941 28.738 -0.265 0.000 1.253 225 Q HN 0.720 nan 8.270 nan 0.000 0.450 226 L N 4.173 125.353 121.223 -0.070 0.000 2.295 226 L HA 0.545 4.902 4.340 0.028 0.000 0.285 226 L C -0.711 176.120 176.870 -0.064 0.000 1.035 226 L CA -0.753 53.975 54.840 -0.186 0.000 0.806 226 L CB 0.805 42.816 42.059 -0.079 0.000 1.214 226 L HN 0.572 nan 8.230 nan 0.000 0.426 227 F N 3.979 123.671 119.950 -0.430 0.000 2.477 227 F HA 0.558 5.105 4.527 0.033 0.000 0.335 227 F C -1.226 174.328 175.800 -0.411 0.000 1.130 227 F CA -1.111 56.737 58.000 -0.253 0.000 0.948 227 F CB 1.091 39.988 39.000 -0.172 0.000 1.154 227 F HN 0.112 nan 8.300 nan 0.000 0.439 228 F N 5.835 125.379 119.950 -0.676 0.000 2.375 228 F HA 0.348 4.883 4.527 0.012 0.000 0.361 228 F C 0.251 175.541 175.800 -0.849 0.000 1.117 228 F CA -0.649 56.994 58.000 -0.595 0.000 1.037 228 F CB 0.885 39.714 39.000 -0.285 0.000 1.192 228 F HN 0.499 nan 8.300 nan 0.000 0.452 232 G N 0.741 109.560 108.800 0.031 0.000 2.299 232 G HA2 -0.224 3.753 3.960 0.028 0.000 0.237 232 G HA3 -0.224 3.753 3.960 0.028 0.000 0.237 232 G C 0.876 175.802 174.900 0.042 0.000 1.027 232 G CA 0.563 45.687 45.100 0.039 0.000 0.619 232 G HN 1.642 nan 8.290 nan 0.000 0.513 233 G N -0.799 108.024 108.800 0.038 0.000 2.205 233 G HA2 0.341 4.318 3.960 0.028 0.000 0.180 233 G HA3 0.341 4.318 3.960 0.028 0.000 0.180 233 G C 1.398 176.332 174.900 0.056 0.000 1.004 233 G CA 0.900 46.031 45.100 0.052 0.000 0.670 233 G HN 2.083 nan 8.290 nan 0.000 0.496 234 G N 0.011 108.829 108.800 0.030 0.000 2.630 234 G HA2 0.441 4.418 3.960 0.028 0.000 0.236 234 G HA3 0.441 4.418 3.960 0.028 0.000 0.236 234 G C -0.163 174.758 174.900 0.035 0.000 1.248 234 G CA 0.436 45.548 45.100 0.021 0.000 0.844 234 G HN 0.480 nan 8.290 nan 0.000 0.588 235 K N -0.178 120.259 120.400 0.062 0.000 2.553 235 K HA 0.455 4.792 4.320 0.028 0.000 0.250 235 K C -1.362 175.312 176.600 0.122 0.000 0.953 235 K CA -0.592 55.766 56.287 0.119 0.000 0.800 235 K CB 2.762 35.425 32.500 0.271 0.000 1.243 235 K HN 0.288 nan 8.250 nan 0.000 0.435 236 V N 2.161 122.145 119.914 0.117 0.000 2.531 236 V HA 0.475 4.612 4.120 0.028 0.000 0.301 236 V C -0.646 175.645 176.094 0.327 0.000 1.034 236 V CA -0.672 61.724 62.300 0.161 0.000 0.865 236 V CB 2.001 33.839 31.823 0.025 0.000 0.995 236 V HN 0.771 nan 8.190 nan 0.000 0.424 237 T N 4.457 119.208 114.554 0.328 0.000 2.824 237 T HA 0.544 4.911 4.350 0.028 0.000 0.282 237 T C -1.405 173.499 174.700 0.340 0.000 0.993 237 T CA -0.399 61.921 62.100 0.367 0.000 0.967 237 T CB 1.321 70.366 68.868 0.295 0.000 0.960 237 T HN 0.527 nan 8.240 nan 0.000 0.441 238 Y N 3.751 124.163 120.300 0.186 0.000 2.341 238 Y HA 0.620 5.184 4.550 0.023 0.000 0.338 238 Y C -1.219 174.725 175.900 0.073 0.000 0.965 238 Y CA -1.662 56.517 58.100 0.132 0.000 1.108 238 Y CB 0.957 39.521 38.460 0.174 0.000 1.180 238 Y HN 0.449 nan 8.280 nan 0.000 0.458 239 L N 8.703 129.613 121.223 -0.522 0.000 2.318 239 L HA 0.418 4.775 4.340 0.028 0.000 0.277 239 L C -1.850 174.684 176.870 -0.561 0.000 1.008 239 L CA -0.884 53.728 54.840 -0.379 0.000 0.846 239 L CB 1.114 43.090 42.059 -0.137 0.000 1.220 239 L HN 0.650 nan 8.230 nan 0.000 0.423 240 L N 4.810 125.758 121.223 -0.457 0.000 2.295 240 L HA 0.689 5.046 4.340 0.028 0.000 0.285 240 L C 0.099 176.925 176.870 -0.073 0.000 1.035 240 L CA -0.190 54.452 54.840 -0.330 0.000 0.806 240 L CB 1.570 43.512 42.059 -0.195 0.000 1.214 240 L HN 0.650 nan 8.230 nan 0.000 0.426 241 A N 6.903 129.690 122.820 -0.056 0.000 2.322 241 A HA 0.803 5.140 4.320 0.028 0.000 0.269 241 A C -2.413 175.270 177.584 0.165 0.000 1.094 241 A CA -1.012 51.060 52.037 0.058 0.000 0.807 241 A CB -0.329 18.663 19.000 -0.013 0.000 1.047 241 A HN 0.691 nan 8.150 nan 0.000 0.487 242 P HA 0.443 nan 4.420 nan 0.000 0.306 242 P C -0.484 176.798 177.300 -0.031 0.000 1.309 242 P CA -0.673 62.424 63.100 -0.005 0.000 0.759 242 P CB 0.425 32.046 31.700 -0.132 0.000 1.314 243 K N 0.000 120.342 120.400 -0.096 0.000 2.780 243 K HA 0.000 4.337 4.320 0.028 0.000 0.191 243 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 243 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543