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 2zo9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLLAHISDTH FRSRGEKLYG FIDVNAANAD VVSQLNALRE RPDAVVVSGD DATA SEQUENCE IVNCGRPEEY QVARQILGSL NYPLYLIPGN HDDKALFLEY LQPLCPQLGS DATA SEQUENCE DANNMRCAVD DFATRLLFID SSRAGTSKGW LTDETISWLE AQLFEGGDKP DATA SEQUENCE ATIFMHHPPL PLGNAQMDPI ACENGHRLLA LVERFPSLTR IFCGHNHSLT DATA SEQUENCE MTQYRQALIS TLPGTVHQVP YCHADTDPYY DLSPASCLMH RQVGEQWVSY DATA SEQUENCE QHSLAHYAGP WLYDENISCP T 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.094 176.300 -0.344 0.000 1.140 1 M CA 0.000 55.083 55.300 -0.361 0.000 0.988 1 M CB 0.000 32.233 32.600 -0.612 0.000 1.302 2 L N 5.809 126.842 121.223 -0.316 0.000 2.406 2 L HA 0.771 5.112 4.340 0.000 0.000 0.272 2 L C -2.211 174.494 176.870 -0.275 0.000 0.980 2 L CA -0.360 54.327 54.840 -0.254 0.000 0.831 2 L CB 1.783 43.764 42.059 -0.130 0.000 1.253 2 L HN 0.679 nan 8.230 nan 0.000 0.406 3 L N 4.579 125.639 121.223 -0.272 0.000 2.365 3 L HA 0.829 5.170 4.340 0.000 0.000 0.273 3 L C -0.055 176.695 176.870 -0.200 0.000 1.000 3 L CA -0.692 54.037 54.840 -0.185 0.000 0.819 3 L CB 1.659 43.681 42.059 -0.063 0.000 1.284 3 L HN 0.750 nan 8.230 nan 0.000 0.418 4 A N 1.945 124.637 122.820 -0.213 0.000 2.274 4 A HA 0.567 4.887 4.320 0.000 0.000 0.309 4 A C -1.012 176.539 177.584 -0.054 0.000 1.226 4 A CA -0.186 51.720 52.037 -0.218 0.000 0.853 4 A CB -0.031 18.786 19.000 -0.305 0.000 1.146 4 A HN 0.718 nan 8.150 nan 0.000 0.518 5 H N 3.195 122.163 119.070 -0.169 0.000 2.860 5 H HA 0.579 5.135 4.556 0.000 0.000 0.312 5 H C -0.755 174.545 175.328 -0.046 0.000 0.995 5 H CA -1.175 54.846 56.048 -0.045 0.000 1.311 5 H CB 0.448 30.260 29.762 0.083 0.000 1.478 5 H HN 0.680 nan 8.280 nan 0.000 0.508 6 I N 1.987 122.653 120.570 0.161 0.000 2.863 6 I HA 0.833 5.003 4.170 0.000 0.000 0.311 6 I C -0.638 175.534 176.117 0.091 0.000 1.026 6 I CA -0.881 60.435 61.300 0.027 0.000 1.077 6 I CB 2.258 40.269 38.000 0.018 0.000 1.262 6 I HN 0.600 nan 8.210 nan 0.000 0.461 7 S N 0.424 116.124 115.700 0.000 0.000 2.643 7 S HA 0.388 4.858 4.470 0.000 0.000 0.270 7 S C -0.923 173.648 174.600 -0.049 0.000 1.166 7 S CA -0.694 57.535 58.200 0.047 0.000 0.815 7 S CB 1.588 64.861 63.200 0.121 0.000 1.139 7 S HN 0.902 nan 8.310 nan 0.000 0.472 8 D N 0.712 121.105 120.400 -0.012 0.000 2.705 8 D HA -0.145 4.495 4.640 0.000 0.000 0.240 8 D C 1.154 177.468 176.300 0.022 0.000 1.137 8 D CA 1.196 55.174 54.000 -0.036 0.000 0.677 8 D CB -1.559 39.015 40.800 -0.377 0.000 1.049 8 D HN 0.883 nan 8.370 nan 0.000 0.427 9 T N -3.368 111.128 114.554 -0.097 0.000 2.821 9 T HA -0.230 4.120 4.350 0.000 0.000 0.267 9 T C 1.049 175.571 174.700 -0.296 0.000 1.046 9 T CA 1.337 63.256 62.100 -0.302 0.000 1.139 9 T CB -0.167 68.401 68.868 -0.501 0.000 0.871 9 T HN 0.565 nan 8.240 nan 0.000 0.454 10 H N 0.775 119.706 119.070 -0.231 0.000 2.741 10 H HA -0.125 4.431 4.556 0.000 0.000 0.305 10 H C -0.617 174.579 175.328 -0.221 0.000 1.169 10 H CA 0.560 56.498 56.048 -0.184 0.000 1.144 10 H CB -2.352 27.334 29.762 -0.127 0.000 1.397 10 H HN 0.499 nan 8.280 nan 0.000 0.409 11 F N 0.801 120.699 119.950 -0.087 0.000 2.635 11 F HA -0.050 4.477 4.527 -0.000 0.000 0.379 11 F C 1.713 177.424 175.800 -0.148 0.000 1.094 11 F CA 0.860 58.787 58.000 -0.121 0.000 1.300 11 F CB 0.447 39.356 39.000 -0.153 0.000 1.035 11 F HN 0.018 nan 8.300 nan 0.000 0.581 12 R N 1.064 121.607 120.500 0.072 0.000 2.810 12 R HA 0.450 4.791 4.340 0.000 0.000 0.245 12 R C -0.182 176.109 176.300 -0.015 0.000 1.168 12 R CA -0.738 55.352 56.100 -0.015 0.000 1.096 12 R CB 1.490 31.751 30.300 -0.065 0.000 1.259 12 R HN 0.713 nan 8.270 nan 0.000 0.518 13 S N 0.506 116.183 115.700 -0.038 0.000 2.608 13 S HA 0.230 4.700 4.470 0.000 0.000 0.261 13 S C 0.115 174.700 174.600 -0.025 0.000 1.314 13 S CA -0.768 57.407 58.200 -0.042 0.000 0.992 13 S CB 0.490 63.667 63.200 -0.039 0.000 0.935 13 S HN 0.395 nan 8.310 nan 0.000 0.564 14 R N 0.587 121.071 120.500 -0.028 0.000 2.502 14 R HA 0.391 4.732 4.340 0.000 0.000 0.292 14 R C 1.305 177.600 176.300 -0.008 0.000 0.998 14 R CA 0.462 56.552 56.100 -0.016 0.000 1.056 14 R CB -0.784 29.504 30.300 -0.019 0.000 0.939 14 R HN 1.215 nan 8.270 nan 0.000 0.411 15 G N 1.333 110.131 108.800 -0.003 0.000 2.159 15 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 15 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 15 G C -0.144 174.755 174.900 -0.001 0.000 0.977 15 G CA -0.023 45.077 45.100 0.000 0.000 0.652 15 G HN 0.580 nan 8.290 nan 0.000 0.531 16 E N 0.113 120.307 120.200 -0.010 0.000 2.221 16 E HA 0.636 4.986 4.350 0.000 0.000 0.268 16 E C 0.020 176.596 176.600 -0.039 0.000 0.933 16 E CA -0.554 55.835 56.400 -0.018 0.000 0.809 16 E CB 1.610 31.296 29.700 -0.023 0.000 1.190 16 E HN 0.390 nan 8.360 nan 0.000 0.406 17 K N 0.848 121.215 120.400 -0.056 0.000 2.259 17 K HA 0.420 4.740 4.320 0.000 0.000 0.249 17 K C -0.083 176.388 176.600 -0.214 0.000 0.942 17 K CA -0.927 55.290 56.287 -0.117 0.000 0.816 17 K CB 1.960 34.415 32.500 -0.076 0.000 1.155 17 K HN 0.290 nan 8.250 nan 0.000 0.428 18 L N 4.479 125.468 121.223 -0.390 0.000 2.584 18 L HA -0.063 4.277 4.340 0.000 0.000 0.272 18 L C -0.245 176.173 176.870 -0.753 0.000 1.195 18 L CA 0.840 55.250 54.840 -0.716 0.000 0.920 18 L CB -0.458 40.954 42.059 -1.077 0.000 1.173 18 L HN 0.809 nan 8.230 nan 0.000 0.489 19 Y N 2.232 122.378 120.300 -0.257 0.000 4.753 19 Y HA -0.309 4.241 4.550 0.000 0.000 0.232 19 Y C 1.523 177.456 175.900 0.055 0.000 1.029 19 Y CA 0.235 58.257 58.100 -0.131 0.000 1.996 19 Y CB -2.066 36.274 38.460 -0.201 0.000 1.602 19 Y HN 0.902 nan 8.280 nan 0.000 0.621 20 G N -0.244 108.607 108.800 0.086 0.000 2.179 20 G HA2 -0.391 3.569 3.960 0.000 0.000 0.260 20 G HA3 -0.391 3.569 3.960 0.000 0.000 0.260 20 G C 0.247 175.285 174.900 0.229 0.000 0.977 20 G CA 0.729 45.920 45.100 0.151 0.000 0.641 20 G HN 1.077 nan 8.290 nan 0.000 0.533 21 F N -1.652 118.321 119.950 0.038 0.000 2.938 21 F HA 0.557 5.084 4.527 0.000 0.000 0.370 21 F C 0.389 176.199 175.800 0.018 0.000 0.981 21 F CA -1.162 56.863 58.000 0.040 0.000 1.108 21 F CB 0.304 39.349 39.000 0.074 0.000 1.086 21 F HN 0.072 nan 8.300 nan 0.000 0.569 22 I N 3.350 123.597 120.570 -0.539 0.000 2.301 22 I HA 0.160 4.330 4.170 0.000 0.000 0.292 22 I C -0.271 175.695 176.117 -0.250 0.000 1.046 22 I CA -0.364 60.700 61.300 -0.394 0.000 1.282 22 I CB 0.606 38.253 38.000 -0.589 0.000 1.409 22 I HN 0.022 nan 8.210 nan 0.000 0.484 23 D N 6.907 127.240 120.400 -0.112 0.000 2.551 23 D HA 0.054 4.694 4.640 0.000 0.000 0.223 23 D C 1.297 177.545 176.300 -0.086 0.000 1.144 23 D CA -0.162 53.792 54.000 -0.075 0.000 1.025 23 D CB 0.708 41.499 40.800 -0.015 0.000 1.085 23 D HN 0.423 nan 8.370 nan 0.000 0.506 24 V N 1.396 121.221 119.914 -0.147 0.000 2.407 24 V HA -0.212 3.908 4.120 0.000 0.000 0.248 24 V C 1.808 177.834 176.094 -0.113 0.000 1.055 24 V CA 1.105 63.308 62.300 -0.163 0.000 1.049 24 V CB -0.526 31.156 31.823 -0.235 0.000 0.662 24 V HN 0.238 nan 8.190 nan 0.000 0.455 25 N N 1.732 120.423 118.700 -0.015 0.000 2.142 25 N HA -0.031 4.709 4.740 0.000 0.000 0.186 25 N C 1.985 177.554 175.510 0.099 0.000 1.023 25 N CA 2.064 55.188 53.050 0.124 0.000 0.852 25 N CB -0.731 37.834 38.487 0.129 0.000 0.998 25 N HN 0.617 nan 8.380 nan 0.000 0.424 26 A N 1.010 123.858 122.820 0.045 0.000 1.873 26 A HA 0.060 4.380 4.320 0.000 0.000 0.215 26 A C 2.362 179.972 177.584 0.043 0.000 1.186 26 A CA 1.976 54.039 52.037 0.044 0.000 0.616 26 A CB -0.978 18.041 19.000 0.031 0.000 0.823 26 A HN 0.307 nan 8.150 nan 0.000 0.442 27 A N 0.283 123.112 122.820 0.015 0.000 1.908 27 A HA -0.236 4.084 4.320 0.000 0.000 0.218 27 A C 1.878 179.465 177.584 0.005 0.000 1.181 27 A CA 1.907 53.950 52.037 0.011 0.000 0.627 27 A CB -0.893 18.099 19.000 -0.015 0.000 0.818 27 A HN 0.710 nan 8.150 nan 0.000 0.445 28 N N -0.095 118.589 118.700 -0.028 0.000 2.244 28 N HA 0.027 4.767 4.740 0.000 0.000 0.183 28 N C 1.821 177.394 175.510 0.104 0.000 1.016 28 N CA 0.962 54.004 53.050 -0.015 0.000 0.866 28 N CB -0.216 38.155 38.487 -0.193 0.000 0.980 28 N HN 0.499 nan 8.380 nan 0.000 0.430 29 A N 0.826 123.721 122.820 0.125 0.000 1.930 29 A HA -0.181 4.139 4.320 0.000 0.000 0.217 29 A C 1.928 179.565 177.584 0.087 0.000 1.175 29 A CA 1.346 53.451 52.037 0.113 0.000 0.627 29 A CB -0.396 18.661 19.000 0.095 0.000 0.815 29 A HN 0.224 nan 8.150 nan 0.000 0.443 30 D N 0.199 120.649 120.400 0.083 0.000 2.092 30 D HA -0.138 4.502 4.640 0.000 0.000 0.193 30 D C 1.988 178.346 176.300 0.097 0.000 0.994 30 D CA 1.803 55.864 54.000 0.101 0.000 0.828 30 D CB -0.333 40.547 40.800 0.133 0.000 0.963 30 D HN 0.152 nan 8.370 nan 0.000 0.450 31 V N 0.476 120.432 119.914 0.071 0.000 2.282 31 V HA -0.265 3.855 4.120 0.000 0.000 0.249 31 V C 2.872 179.011 176.094 0.074 0.000 1.057 31 V CA 1.549 63.885 62.300 0.059 0.000 1.032 31 V CB -0.588 31.253 31.823 0.030 0.000 0.645 31 V HN 0.116 nan 8.190 nan 0.000 0.447 32 V N -0.476 119.491 119.914 0.088 0.000 2.287 32 V HA -0.285 3.835 4.120 0.000 0.000 0.248 32 V C 2.587 178.739 176.094 0.097 0.000 1.053 32 V CA 2.501 64.861 62.300 0.100 0.000 1.027 32 V CB -0.672 31.215 31.823 0.108 0.000 0.646 32 V HN 0.555 nan 8.190 nan 0.000 0.447 33 S N -1.145 114.605 115.700 0.084 0.000 2.382 33 S HA -0.240 4.230 4.470 0.000 0.000 0.228 33 S C 1.978 176.630 174.600 0.085 0.000 1.027 33 S CA 1.427 59.672 58.200 0.075 0.000 0.991 33 S CB -0.252 62.984 63.200 0.060 0.000 0.823 33 S HN 0.657 nan 8.310 nan 0.000 0.469 34 Q N 0.465 120.323 119.800 0.097 0.000 2.050 34 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 34 Q C 2.178 178.231 176.000 0.088 0.000 0.980 34 Q CA 1.201 57.068 55.803 0.106 0.000 0.840 34 Q CB -0.361 28.452 28.738 0.125 0.000 0.898 34 Q HN 0.490 nan 8.270 nan 0.000 0.424 35 L N 0.525 121.794 121.223 0.076 0.000 2.056 35 L HA -0.203 4.137 4.340 0.000 0.000 0.207 35 L C 1.709 178.713 176.870 0.223 0.000 1.078 35 L CA 1.394 56.270 54.840 0.060 0.000 0.749 35 L CB -0.631 41.432 42.059 0.006 0.000 0.901 35 L HN 0.309 nan 8.230 nan 0.000 0.433 36 N N 0.446 119.287 118.700 0.236 0.000 2.364 36 N HA -0.125 4.615 4.740 0.000 0.000 0.183 36 N C 1.581 177.156 175.510 0.110 0.000 1.022 36 N CA 0.878 54.037 53.050 0.182 0.000 0.883 36 N CB -0.158 38.358 38.487 0.048 0.000 0.965 36 N HN 0.323 nan 8.380 nan 0.000 0.438 37 A N 0.683 123.560 122.820 0.095 0.000 2.275 37 A HA 0.190 4.510 4.320 0.000 0.000 0.212 37 A C 0.637 178.264 177.584 0.071 0.000 1.201 37 A CA -0.277 51.800 52.037 0.067 0.000 0.843 37 A CB -0.101 18.933 19.000 0.056 0.000 0.873 37 A HN 0.131 nan 8.150 nan 0.000 0.492 38 L N 0.416 121.689 121.223 0.083 0.000 2.559 38 L HA 0.004 4.344 4.340 0.000 0.000 0.282 38 L C 1.711 178.619 176.870 0.064 0.000 1.232 38 L CA -0.247 54.627 54.840 0.057 0.000 0.885 38 L CB 0.323 42.385 42.059 0.004 0.000 1.131 38 L HN 0.389 nan 8.230 nan 0.000 0.498 39 R N 1.645 122.178 120.500 0.055 0.000 2.062 39 R HA -0.058 4.282 4.340 0.000 0.000 0.229 39 R C 0.140 176.468 176.300 0.046 0.000 1.128 39 R CA 1.022 57.150 56.100 0.047 0.000 0.960 39 R CB 0.047 30.373 30.300 0.044 0.000 0.855 39 R HN 0.607 nan 8.270 nan 0.000 0.432 40 E N 1.514 121.741 120.200 0.044 0.000 1.941 40 E HA 0.096 4.446 4.350 0.000 0.000 0.275 40 E C -0.769 175.853 176.600 0.037 0.000 1.113 40 E CA -0.127 56.297 56.400 0.040 0.000 0.878 40 E CB 0.769 30.494 29.700 0.041 0.000 1.070 40 E HN 0.068 nan 8.360 nan 0.000 0.399 41 R N 4.400 124.942 120.500 0.069 0.000 2.267 41 R HA 0.181 4.521 4.340 0.000 0.000 0.319 41 R C -2.020 174.334 176.300 0.091 0.000 1.067 41 R CA -1.736 54.445 56.100 0.135 0.000 0.936 41 R CB 0.205 30.628 30.300 0.207 0.000 1.006 41 R HN 0.337 nan 8.270 nan 0.000 0.452 42 P HA -0.022 nan 4.420 nan 0.000 0.270 42 P C -0.337 176.983 177.300 0.032 0.000 1.223 42 P CA -0.163 62.858 63.100 -0.132 0.000 0.785 42 P CB 0.739 32.205 31.700 -0.390 0.000 0.923 43 D N -0.464 119.952 120.400 0.027 0.000 2.277 43 D HA 0.167 4.807 4.640 0.000 0.000 0.208 43 D C 0.690 177.115 176.300 0.208 0.000 0.962 43 D CA 1.058 55.158 54.000 0.167 0.000 0.865 43 D CB 0.322 41.258 40.800 0.227 0.000 0.939 43 D HN 0.490 nan 8.370 nan 0.000 0.510 44 A N -0.368 122.499 122.820 0.078 0.000 2.586 44 A HA 0.501 4.821 4.320 0.000 0.000 0.291 44 A C -1.545 175.996 177.584 -0.071 0.000 1.062 44 A CA -0.622 51.468 52.037 0.087 0.000 0.666 44 A CB 1.309 20.493 19.000 0.307 0.000 1.281 44 A HN -0.119 nan 8.150 nan 0.000 0.421 45 V N 0.945 120.818 119.914 -0.069 0.000 2.448 45 V HA 0.550 4.670 4.120 0.000 0.000 0.295 45 V C -0.277 175.805 176.094 -0.021 0.000 1.025 45 V CA -0.594 61.649 62.300 -0.094 0.000 0.859 45 V CB 1.501 33.255 31.823 -0.115 0.000 0.988 45 V HN 0.733 nan 8.190 nan 0.000 0.431 46 V N 5.374 125.282 119.914 -0.010 0.000 2.472 46 V HA 0.481 4.601 4.120 0.000 0.000 0.290 46 V C -0.199 175.959 176.094 0.106 0.000 1.037 46 V CA -0.488 61.794 62.300 -0.029 0.000 0.908 46 V CB 1.926 33.539 31.823 -0.349 0.000 0.985 46 V HN 0.624 nan 8.190 nan 0.000 0.454 47 V N 3.797 123.791 119.914 0.133 0.000 2.349 47 V HA 0.260 4.380 4.120 0.000 0.000 0.284 47 V C 0.564 176.828 176.094 0.283 0.000 1.014 47 V CA -0.320 62.108 62.300 0.213 0.000 0.826 47 V CB 1.529 33.455 31.823 0.170 0.000 1.009 47 V HN 0.975 nan 8.190 nan 0.000 0.431 48 S N 2.610 118.543 115.700 0.388 0.000 2.994 48 S HA 0.580 5.050 4.470 0.000 0.000 0.247 48 S C 0.761 175.620 174.600 0.432 0.000 1.323 48 S CA 0.139 58.606 58.200 0.445 0.000 1.246 48 S CB -0.230 63.353 63.200 0.638 0.000 0.994 48 S HN 1.858 nan 8.310 nan 0.000 0.484 49 G N 0.875 109.868 108.800 0.323 0.000 2.661 49 G HA2 0.103 4.063 3.960 0.000 0.000 0.685 49 G HA3 0.103 4.063 3.960 0.000 0.000 0.685 49 G C -0.684 174.238 174.900 0.037 0.000 1.298 49 G CA -0.473 44.729 45.100 0.171 0.000 0.855 49 G HN 0.401 nan 8.290 nan 0.000 0.560 50 D N -0.629 119.638 120.400 -0.222 0.000 2.697 50 D HA -0.161 4.479 4.640 0.000 0.000 0.238 50 D C 1.797 177.973 176.300 -0.207 0.000 1.152 50 D CA 1.050 54.902 54.000 -0.246 0.000 0.666 50 D CB -0.598 40.009 40.800 -0.322 0.000 1.037 50 D HN 0.586 nan 8.370 nan 0.000 0.423 51 I N -1.105 119.484 120.570 0.033 0.000 2.142 51 I HA -0.165 4.005 4.170 0.000 0.000 0.240 51 I C 1.758 177.904 176.117 0.047 0.000 1.078 51 I CA 1.297 62.672 61.300 0.126 0.000 1.343 51 I CB -1.035 37.131 38.000 0.276 0.000 1.046 51 I HN 0.207 nan 8.210 nan 0.000 0.405 52 V N -1.483 118.365 119.914 -0.111 0.000 3.093 52 V HA 0.426 4.546 4.120 0.000 0.000 0.320 52 V C 0.883 176.881 176.094 -0.160 0.000 1.093 52 V CA -0.623 61.555 62.300 -0.204 0.000 1.016 52 V CB 1.717 33.190 31.823 -0.584 0.000 1.096 52 V HN 0.107 nan 8.190 nan 0.000 0.452 53 N N 0.201 118.862 118.700 -0.065 0.000 2.402 53 N HA 0.073 4.813 4.740 0.000 0.000 0.174 53 N C 0.985 176.635 175.510 0.234 0.000 1.027 53 N CA 1.582 54.696 53.050 0.106 0.000 0.891 53 N CB 0.138 38.683 38.487 0.096 0.000 1.016 53 N HN 0.806 nan 8.380 nan 0.000 0.439 54 C N -0.897 118.454 119.300 0.085 0.000 3.491 54 C HA 0.561 5.021 4.460 0.000 0.000 0.298 54 C C 1.124 176.150 174.990 0.060 0.000 1.424 54 C CA -0.172 58.896 59.018 0.083 0.000 1.772 54 C CB -0.391 27.380 27.740 0.051 0.000 2.447 54 C HN 0.563 nan 8.230 nan 0.000 0.670 55 G N 2.103 110.929 108.800 0.043 0.000 2.198 55 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 55 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 55 G C -0.102 174.899 174.900 0.169 0.000 1.025 55 G CA -0.016 45.174 45.100 0.150 0.000 0.769 55 G HN 0.647 nan 8.290 nan 0.000 0.507 56 R N -0.338 120.188 120.500 0.042 0.000 2.428 56 R HA 0.419 4.759 4.340 0.000 0.000 0.294 56 R C -1.313 175.022 176.300 0.058 0.000 1.000 56 R CA -1.905 54.226 56.100 0.053 0.000 0.960 56 R CB 1.262 31.564 30.300 0.003 0.000 1.076 56 R HN -0.010 nan 8.270 nan 0.000 0.475 57 P HA -0.259 nan 4.420 nan 0.000 0.216 57 P C 0.757 177.934 177.300 -0.205 0.000 1.153 57 P CA 1.382 64.466 63.100 -0.028 0.000 0.858 57 P CB 0.226 31.978 31.700 0.087 0.000 0.789 58 E N 0.529 120.668 120.200 -0.102 0.000 2.150 58 E HA -0.187 4.163 4.350 0.000 0.000 0.193 58 E C 1.659 178.163 176.600 -0.160 0.000 0.985 58 E CA 1.167 57.500 56.400 -0.110 0.000 0.814 58 E CB -1.028 28.643 29.700 -0.049 0.000 0.752 58 E HN 0.407 nan 8.360 nan 0.000 0.466 59 E N 0.273 120.363 120.200 -0.183 0.000 2.077 59 E HA -0.156 4.194 4.350 0.000 0.000 0.193 59 E C 1.865 178.235 176.600 -0.383 0.000 0.989 59 E CA 1.110 57.363 56.400 -0.245 0.000 0.800 59 E CB -0.364 29.178 29.700 -0.262 0.000 0.746 59 E HN 0.297 nan 8.360 nan 0.000 0.452 60 Y N 1.590 121.668 120.300 -0.370 0.000 2.293 60 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 60 Y C 2.358 177.926 175.900 -0.554 0.000 1.137 60 Y CA 1.176 58.958 58.100 -0.530 0.000 1.202 60 Y CB -0.220 37.769 38.460 -0.784 0.000 0.990 60 Y HN 0.056 nan 8.280 nan 0.000 0.537 61 Q N -0.704 118.851 119.800 -0.407 0.000 2.084 61 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 61 Q C 2.365 178.256 176.000 -0.182 0.000 0.978 61 Q CA 1.914 57.607 55.803 -0.183 0.000 0.844 61 Q CB -0.390 28.290 28.738 -0.096 0.000 0.898 61 Q HN 0.311 nan 8.270 nan 0.000 0.426 62 V N 0.877 120.648 119.914 -0.238 0.000 2.295 62 V HA -0.282 3.838 4.120 0.000 0.000 0.246 62 V C 2.266 178.007 176.094 -0.588 0.000 1.049 62 V CA 1.805 63.928 62.300 -0.295 0.000 1.024 62 V CB -1.037 30.668 31.823 -0.198 0.000 0.648 62 V HN 0.425 nan 8.190 nan 0.000 0.447 63 A N -0.178 122.169 122.820 -0.788 0.000 1.908 63 A HA -0.280 4.040 4.320 0.000 0.000 0.218 63 A C 2.440 179.703 177.584 -0.536 0.000 1.181 63 A CA 2.152 53.534 52.037 -1.092 0.000 0.627 63 A CB -0.611 18.030 19.000 -0.598 0.000 0.818 63 A HN 0.439 nan 8.150 nan 0.000 0.445 64 R N -0.614 119.716 120.500 -0.285 0.000 2.073 64 R HA -0.180 4.160 4.340 0.000 0.000 0.234 64 R C 2.492 178.706 176.300 -0.144 0.000 1.134 64 R CA 1.831 57.845 56.100 -0.143 0.000 0.952 64 R CB -0.373 29.923 30.300 -0.007 0.000 0.850 64 R HN 0.783 nan 8.270 nan 0.000 0.433 65 Q N 0.341 120.047 119.800 -0.157 0.000 2.050 65 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 65 Q C 2.148 178.074 176.000 -0.124 0.000 0.980 65 Q CA 1.782 57.514 55.803 -0.119 0.000 0.840 65 Q CB -0.062 28.614 28.738 -0.102 0.000 0.898 65 Q HN 0.408 nan 8.270 nan 0.000 0.424 66 I N 0.455 120.906 120.570 -0.199 0.000 2.193 66 I HA -0.276 3.894 4.170 0.000 0.000 0.240 66 I C 2.273 178.361 176.117 -0.048 0.000 1.084 66 I CA 0.766 62.001 61.300 -0.109 0.000 1.365 66 I CB -0.178 37.783 38.000 -0.064 0.000 1.064 66 I HN 0.234 nan 8.210 nan 0.000 0.410 67 L N 0.471 121.632 121.223 -0.103 0.000 2.131 67 L HA -0.115 4.225 4.340 0.000 0.000 0.210 67 L C 2.560 179.411 176.870 -0.033 0.000 1.092 67 L CA 1.348 56.176 54.840 -0.019 0.000 0.759 67 L CB -1.108 40.938 42.059 -0.022 0.000 0.903 67 L HN 0.329 nan 8.230 nan 0.000 0.435 68 G N -0.471 108.289 108.800 -0.067 0.000 2.509 68 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 68 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 68 G C 1.687 176.563 174.900 -0.040 0.000 1.124 68 G CA 0.904 45.970 45.100 -0.057 0.000 0.776 68 G HN 0.512 nan 8.290 nan 0.000 0.547 69 S N -0.457 115.227 115.700 -0.027 0.000 2.558 69 S HA 0.291 4.761 4.470 0.000 0.000 0.217 69 S C 0.917 175.516 174.600 -0.000 0.000 0.975 69 S CA -0.534 57.656 58.200 -0.017 0.000 0.912 69 S CB -0.132 63.062 63.200 -0.011 0.000 0.776 69 S HN 0.152 nan 8.310 nan 0.000 0.526 70 L N 2.921 124.162 121.223 0.030 0.000 2.499 70 L HA 0.156 4.496 4.340 0.000 0.000 0.273 70 L C 0.249 177.115 176.870 -0.007 0.000 1.195 70 L CA -0.314 54.579 54.840 0.088 0.000 0.882 70 L CB 0.138 42.299 42.059 0.169 0.000 1.133 70 L HN 0.206 nan 8.230 nan 0.000 0.483 71 N N 3.809 122.405 118.700 -0.172 0.000 3.052 71 N HA 0.185 4.925 4.740 0.000 0.000 0.302 71 N C -1.365 173.704 175.510 -0.735 0.000 1.332 71 N CA 0.147 52.951 53.050 -0.410 0.000 1.129 71 N CB -0.109 38.130 38.487 -0.412 0.000 1.436 71 N HN 0.364 nan 8.380 nan 0.000 0.536 72 Y N -0.880 119.396 120.300 -0.040 0.000 2.581 72 Y HA 0.377 4.927 4.550 -0.000 0.000 0.337 72 Y C -2.218 173.631 175.900 -0.084 0.000 1.108 72 Y CA -2.254 55.819 58.100 -0.044 0.000 1.033 72 Y CB 0.968 39.405 38.460 -0.037 0.000 1.318 72 Y HN -0.014 nan 8.280 nan 0.000 0.459 73 P HA 0.244 nan 4.420 nan 0.000 0.268 73 P C -1.003 176.159 177.300 -0.229 0.000 1.204 73 P CA 0.099 63.132 63.100 -0.112 0.000 0.768 73 P CB 0.572 32.209 31.700 -0.104 0.000 0.842 74 L N 3.139 124.131 121.223 -0.385 0.000 2.334 74 L HA 0.472 4.812 4.340 0.000 0.000 0.276 74 L C -0.570 175.850 176.870 -0.749 0.000 1.014 74 L CA -0.898 53.708 54.840 -0.390 0.000 0.815 74 L CB 1.107 43.048 42.059 -0.198 0.000 1.268 74 L HN 0.323 nan 8.230 nan 0.000 0.428 75 Y N 3.065 123.219 120.300 -0.243 0.000 2.326 75 Y HA 0.582 5.133 4.550 0.001 0.000 0.331 75 Y C -0.348 175.366 175.900 -0.310 0.000 0.962 75 Y CA -0.533 57.266 58.100 -0.501 0.000 1.167 75 Y CB 1.534 39.319 38.460 -1.126 0.000 1.148 75 Y HN 0.287 nan 8.280 nan 0.000 0.463 76 L N 6.000 127.203 121.223 -0.034 0.000 2.362 76 L HA 0.726 5.066 4.340 0.000 0.000 0.275 76 L C -0.475 176.607 176.870 0.353 0.000 0.998 76 L CA -0.980 53.968 54.840 0.180 0.000 0.820 76 L CB 1.935 44.081 42.059 0.145 0.000 1.270 76 L HN 0.581 nan 8.230 nan 0.000 0.415 77 I N 0.259 121.067 120.570 0.396 0.000 2.828 77 I HA 0.733 4.903 4.170 0.000 0.000 0.302 77 I C -2.788 173.344 176.117 0.026 0.000 1.101 77 I CA -2.570 58.856 61.300 0.210 0.000 1.031 77 I CB 2.560 40.702 38.000 0.236 0.000 1.231 77 I HN 0.237 nan 8.210 nan 0.000 0.427 78 P HA 0.429 nan 4.420 nan 0.000 0.278 78 P C -0.378 176.784 177.300 -0.230 0.000 1.258 78 P CA -0.060 62.740 63.100 -0.501 0.000 0.811 78 P CB 1.304 32.522 31.700 -0.803 0.000 1.063 79 G N 0.375 108.980 108.800 -0.326 0.000 3.013 79 G HA2 0.240 4.200 3.960 0.000 0.000 0.278 79 G HA3 0.240 4.200 3.960 0.000 0.000 0.278 79 G C 0.748 175.518 174.900 -0.216 0.000 1.353 79 G CA -0.701 43.949 45.100 -0.749 0.000 1.043 79 G HN 0.520 nan 8.290 nan 0.000 0.523 80 N N -0.757 117.916 118.700 -0.045 0.000 2.289 80 N HA -0.156 4.584 4.740 0.000 0.000 0.184 80 N C 1.164 176.722 175.510 0.080 0.000 1.016 80 N CA 1.217 54.355 53.050 0.146 0.000 0.872 80 N CB -0.381 38.287 38.487 0.302 0.000 0.973 80 N HN 0.635 nan 8.380 nan 0.000 0.433 81 H N 0.105 119.190 119.070 0.024 0.000 2.529 81 H HA 0.102 4.658 4.556 -0.000 0.000 0.277 81 H C -0.151 175.199 175.328 0.037 0.000 0.999 81 H CA 0.257 56.326 56.048 0.035 0.000 1.256 81 H CB 0.290 30.048 29.762 -0.006 0.000 1.402 81 H HN 0.299 nan 8.280 nan 0.000 0.566 82 D N 1.182 121.673 120.400 0.151 0.000 2.357 82 D HA -0.009 4.631 4.640 0.000 0.000 0.242 82 D C 0.149 176.582 176.300 0.222 0.000 1.153 82 D CA 0.298 54.451 54.000 0.254 0.000 0.918 82 D CB 1.348 42.311 40.800 0.273 0.000 1.181 82 D HN 0.237 nan 8.370 nan 0.000 0.435 83 D N 0.978 121.582 120.400 0.340 0.000 2.344 83 D HA 0.074 4.714 4.640 0.000 0.000 0.239 83 D C 0.508 176.897 176.300 0.148 0.000 1.064 83 D CA -0.460 53.663 54.000 0.205 0.000 0.829 83 D CB 1.184 42.118 40.800 0.224 0.000 1.129 83 D HN 0.116 nan 8.370 nan 0.000 0.506 84 K N 2.201 122.637 120.400 0.060 0.000 2.044 84 K HA -0.185 4.135 4.320 0.000 0.000 0.210 84 K C 1.941 178.567 176.600 0.043 0.000 1.049 84 K CA 1.855 58.149 56.287 0.012 0.000 0.927 84 K CB -0.004 32.482 32.500 -0.025 0.000 0.713 84 K HN 0.490 nan 8.250 nan 0.000 0.443 85 A N 0.951 123.788 122.820 0.029 0.000 1.877 85 A HA -0.145 4.175 4.320 0.000 0.000 0.216 85 A C 2.148 179.727 177.584 -0.010 0.000 1.186 85 A CA 1.405 53.450 52.037 0.014 0.000 0.620 85 A CB -0.715 18.294 19.000 0.014 0.000 0.822 85 A HN 0.189 nan 8.150 nan 0.000 0.443 86 L N -2.160 119.042 121.223 -0.035 0.000 2.093 86 L HA -0.118 4.222 4.340 0.000 0.000 0.208 86 L C 2.467 179.045 176.870 -0.488 0.000 1.085 86 L CA 1.353 56.103 54.840 -0.149 0.000 0.755 86 L CB -0.512 41.484 42.059 -0.105 0.000 0.904 86 L HN 0.534 nan 8.230 nan 0.000 0.435 87 F N 0.573 120.120 119.950 -0.671 0.000 2.095 87 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 87 F C 2.314 177.974 175.800 -0.234 0.000 1.104 87 F CA 1.620 59.302 58.000 -0.530 0.000 1.232 87 F CB -0.004 38.913 39.000 -0.138 0.000 0.987 87 F HN -0.071 nan 8.300 nan 0.000 0.475 88 L N 0.730 122.043 121.223 0.150 0.000 2.056 88 L HA -0.190 4.151 4.340 0.000 0.000 0.207 88 L C 2.418 179.249 176.870 -0.064 0.000 1.078 88 L CA 2.074 56.958 54.840 0.072 0.000 0.749 88 L CB -0.916 41.182 42.059 0.066 0.000 0.901 88 L HN 0.307 nan 8.230 nan 0.000 0.433 89 E N -1.562 118.574 120.200 -0.106 0.000 2.085 89 E HA -0.267 4.083 4.350 0.000 0.000 0.194 89 E C 1.934 178.337 176.600 -0.327 0.000 0.994 89 E CA 1.783 58.056 56.400 -0.211 0.000 0.801 89 E CB -0.171 29.385 29.700 -0.239 0.000 0.743 89 E HN 0.651 nan 8.360 nan 0.000 0.453 90 Y N -0.603 119.555 120.300 -0.235 0.000 2.436 90 Y HA 0.111 4.661 4.550 -0.000 0.000 0.288 90 Y C 1.908 177.676 175.900 -0.222 0.000 1.112 90 Y CA 0.500 58.477 58.100 -0.205 0.000 1.220 90 Y CB 0.457 38.804 38.460 -0.188 0.000 1.073 90 Y HN 0.002 nan 8.280 nan 0.000 0.552 91 L N -0.601 120.514 121.223 -0.180 0.000 2.609 91 L HA 0.032 4.372 4.340 0.000 0.000 0.230 91 L C 2.252 179.002 176.870 -0.200 0.000 1.087 91 L CA 0.186 54.862 54.840 -0.273 0.000 0.874 91 L CB -0.198 41.487 42.059 -0.624 0.000 1.114 91 L HN 0.127 nan 8.230 nan 0.000 0.488 92 Q N 1.648 121.366 119.800 -0.136 0.000 2.135 92 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 92 Q C -0.637 175.316 176.000 -0.078 0.000 0.981 92 Q CA 1.817 57.577 55.803 -0.071 0.000 0.856 92 Q CB -0.892 27.823 28.738 -0.039 0.000 0.902 92 Q HN 0.308 nan 8.270 nan 0.000 0.425 93 P HA -0.116 nan 4.420 nan 0.000 0.219 93 P C 1.139 178.387 177.300 -0.087 0.000 1.146 93 P CA 1.089 64.140 63.100 -0.083 0.000 0.808 93 P CB -0.165 31.484 31.700 -0.086 0.000 0.779 94 L N -2.570 118.591 121.223 -0.104 0.000 2.341 94 L HA 0.044 4.385 4.340 0.000 0.000 0.214 94 L C 1.052 177.838 176.870 -0.140 0.000 1.115 94 L CA 0.493 55.263 54.840 -0.116 0.000 0.820 94 L CB -0.089 41.898 42.059 -0.120 0.000 0.944 94 L HN 0.008 nan 8.230 nan 0.000 0.452 95 C N 0.616 119.843 119.300 -0.122 0.000 3.328 95 C HA 0.361 4.821 4.460 0.000 0.000 0.230 95 C C -1.403 173.555 174.990 -0.054 0.000 1.232 95 C CA -1.359 57.586 59.018 -0.121 0.000 1.431 95 C CB -0.052 27.628 27.740 -0.100 0.000 1.818 95 C HN 0.068 nan 8.230 nan 0.000 0.484 96 P HA -0.152 nan 4.420 nan 0.000 0.219 96 P C 1.345 178.652 177.300 0.011 0.000 1.146 96 P CA 1.456 64.544 63.100 -0.021 0.000 0.808 96 P CB 0.033 31.720 31.700 -0.022 0.000 0.779 97 Q N -0.977 118.846 119.800 0.037 0.000 2.436 97 Q HA -0.023 4.317 4.340 0.000 0.000 0.209 97 Q C 1.958 177.993 176.000 0.059 0.000 0.965 97 Q CA 0.595 56.441 55.803 0.072 0.000 0.910 97 Q CB -0.576 28.244 28.738 0.138 0.000 0.980 97 Q HN 0.351 nan 8.270 nan 0.000 0.491 98 L N -0.072 121.180 121.223 0.050 0.000 2.012 98 L HA -0.183 4.157 4.340 0.000 0.000 0.210 98 L C 1.353 178.231 176.870 0.013 0.000 1.073 98 L CA 1.441 56.308 54.840 0.045 0.000 0.748 98 L CB -0.526 41.592 42.059 0.097 0.000 0.891 98 L HN 0.464 nan 8.230 nan 0.000 0.431 99 G N -2.120 106.689 108.800 0.014 0.000 2.295 99 G HA2 -0.182 3.778 3.960 0.000 0.000 0.195 99 G HA3 -0.182 3.778 3.960 0.000 0.000 0.195 99 G C 0.098 174.997 174.900 -0.002 0.000 1.269 99 G CA -0.115 44.987 45.100 0.002 0.000 1.170 99 G HN -0.048 nan 8.290 nan 0.000 0.511 100 S N 0.045 115.741 115.700 -0.008 0.000 2.578 100 S HA 0.334 4.804 4.470 0.000 0.000 0.228 100 S C -0.259 174.334 174.600 -0.012 0.000 1.022 100 S CA 0.734 58.928 58.200 -0.011 0.000 0.967 100 S CB 0.645 63.838 63.200 -0.011 0.000 0.914 100 S HN 0.738 nan 8.310 nan 0.000 0.515 101 D N 1.338 121.729 120.400 -0.015 0.000 2.453 101 D HA 0.595 5.235 4.640 0.000 0.000 0.238 101 D C 0.713 177.001 176.300 -0.020 0.000 1.088 101 D CA -0.416 53.573 54.000 -0.018 0.000 0.854 101 D CB 1.347 42.134 40.800 -0.022 0.000 1.076 101 D HN 0.021 nan 8.370 nan 0.000 0.533 102 A N 3.990 126.803 122.820 -0.012 0.000 2.024 102 A HA -0.190 4.130 4.320 0.000 0.000 0.220 102 A C 1.590 179.157 177.584 -0.028 0.000 1.164 102 A CA 1.274 53.305 52.037 -0.011 0.000 0.643 102 A CB -0.425 18.575 19.000 -0.001 0.000 0.806 102 A HN 0.704 nan 8.150 nan 0.000 0.451 103 N N -0.713 117.972 118.700 -0.026 0.000 2.412 103 N HA 0.019 4.759 4.740 0.000 0.000 0.184 103 N C -0.278 175.209 175.510 -0.039 0.000 1.101 103 N CA 0.537 53.571 53.050 -0.026 0.000 0.881 103 N CB 0.100 38.580 38.487 -0.013 0.000 0.969 103 N HN 0.567 nan 8.380 nan 0.000 0.459 104 N N 0.123 118.789 118.700 -0.058 0.000 2.642 104 N HA 0.223 4.963 4.740 0.000 0.000 0.308 104 N C -1.203 174.224 175.510 -0.139 0.000 1.914 104 N CA -0.150 52.842 53.050 -0.098 0.000 0.893 104 N CB 0.701 39.135 38.487 -0.087 0.000 1.322 104 N HN -0.013 nan 8.380 nan 0.000 0.490 105 M N 2.159 121.688 119.600 -0.119 0.000 2.194 105 M HA 0.289 4.770 4.480 0.000 0.000 0.347 105 M C 0.060 176.261 176.300 -0.165 0.000 1.439 105 M CA 0.351 55.585 55.300 -0.110 0.000 1.131 105 M CB 0.120 32.675 32.600 -0.075 0.000 1.733 105 M HN 0.288 nan 8.290 nan 0.000 0.467 106 R N 2.943 123.309 120.500 -0.224 0.000 2.739 106 R HA 0.746 5.086 4.340 0.000 0.000 0.266 106 R C -1.799 174.342 176.300 -0.264 0.000 1.044 106 R CA -1.072 54.831 56.100 -0.329 0.000 0.885 106 R CB 0.852 30.688 30.300 -0.775 0.000 1.260 106 R HN 0.870 nan 8.270 nan 0.000 0.477 107 C N -0.512 118.786 119.300 -0.003 0.000 3.285 107 C HA 0.952 5.412 4.460 0.000 0.000 0.325 107 C C -0.593 174.743 174.990 0.577 0.000 1.304 107 C CA -0.400 58.773 59.018 0.258 0.000 1.319 107 C CB 1.423 29.291 27.740 0.213 0.000 1.640 107 C HN 1.144 nan 8.230 nan 0.000 0.477 108 A N 1.169 124.320 122.820 0.552 0.000 2.337 108 A HA 0.847 5.167 4.320 0.000 0.000 0.329 108 A C -0.795 176.937 177.584 0.247 0.000 1.146 108 A CA -0.509 51.760 52.037 0.388 0.000 0.800 108 A CB 1.042 20.184 19.000 0.236 0.000 1.220 108 A HN 1.544 nan 8.150 nan 0.000 0.472 109 V N 2.240 122.270 119.914 0.195 0.000 2.448 109 V HA 0.344 4.464 4.120 0.000 0.000 0.295 109 V C -0.316 175.826 176.094 0.081 0.000 1.025 109 V CA -0.379 61.990 62.300 0.116 0.000 0.859 109 V CB 1.703 33.569 31.823 0.070 0.000 0.988 109 V HN 0.980 nan 8.190 nan 0.000 0.431 110 D N 1.818 122.226 120.400 0.013 0.000 2.462 110 D HA 0.086 4.727 4.640 0.000 0.000 0.221 110 D C 0.463 176.698 176.300 -0.109 0.000 1.173 110 D CA -0.014 53.977 54.000 -0.017 0.000 0.831 110 D CB 0.774 41.566 40.800 -0.012 0.000 1.001 110 D HN 0.554 nan 8.370 nan 0.000 0.499 111 D N 0.099 120.323 120.400 -0.294 0.000 2.219 111 D HA -0.063 4.577 4.640 0.000 0.000 0.205 111 D C 0.651 176.606 176.300 -0.575 0.000 0.970 111 D CA 0.920 54.578 54.000 -0.571 0.000 0.851 111 D CB 0.234 40.414 40.800 -1.033 0.000 0.943 111 D HN 0.225 nan 8.370 nan 0.000 0.488 112 F N -0.658 119.335 119.950 0.072 0.000 2.585 112 F HA 0.544 5.071 4.527 -0.000 0.000 0.350 112 F C 1.523 177.365 175.800 0.069 0.000 1.074 112 F CA -1.219 56.822 58.000 0.068 0.000 1.032 112 F CB 0.470 39.517 39.000 0.077 0.000 1.330 112 F HN -0.288 nan 8.300 nan 0.000 0.495 113 A N -0.530 122.461 122.820 0.284 0.000 2.067 113 A HA 0.072 4.392 4.320 0.000 0.000 0.219 113 A C 0.727 178.421 177.584 0.183 0.000 1.158 113 A CA 1.208 53.351 52.037 0.177 0.000 0.661 113 A CB -0.871 18.213 19.000 0.141 0.000 0.801 113 A HN 0.602 nan 8.150 nan 0.000 0.452 114 T N 0.173 114.885 114.554 0.264 0.000 2.807 114 T HA 0.485 4.835 4.350 0.000 0.000 0.279 114 T C -0.027 174.832 174.700 0.266 0.000 0.993 114 T CA -0.665 61.595 62.100 0.266 0.000 0.970 114 T CB 1.372 70.508 68.868 0.447 0.000 0.950 114 T HN 0.599 nan 8.240 nan 0.000 0.441 115 R N 3.261 123.846 120.500 0.141 0.000 2.490 115 R HA 0.567 4.907 4.340 0.000 0.000 0.278 115 R C -1.023 175.336 176.300 0.098 0.000 1.069 115 R CA -0.502 55.663 56.100 0.109 0.000 1.080 115 R CB 0.340 30.648 30.300 0.014 0.000 1.030 115 R HN 0.512 nan 8.270 nan 0.000 0.491 116 L N 4.621 125.922 121.223 0.129 0.000 2.322 116 L HA 0.477 4.817 4.340 0.000 0.000 0.281 116 L C -0.686 176.154 176.870 -0.051 0.000 1.014 116 L CA -0.991 53.883 54.840 0.057 0.000 0.815 116 L CB 1.539 43.712 42.059 0.190 0.000 1.247 116 L HN 0.560 nan 8.230 nan 0.000 0.421 117 L N 3.629 124.737 121.223 -0.191 0.000 2.372 117 L HA 0.507 4.847 4.340 0.000 0.000 0.274 117 L C -1.095 175.713 176.870 -0.103 0.000 0.988 117 L CA -0.230 54.619 54.840 0.015 0.000 0.833 117 L CB 1.618 43.697 42.059 0.033 0.000 1.236 117 L HN 0.372 nan 8.230 nan 0.000 0.410 118 F N 4.837 124.965 119.950 0.297 0.000 2.411 118 F HA 0.632 5.159 4.527 0.000 0.000 0.352 118 F C 0.380 176.247 175.800 0.111 0.000 1.123 118 F CA -0.702 57.430 58.000 0.220 0.000 1.044 118 F CB 1.434 40.524 39.000 0.151 0.000 1.135 118 F HN 0.264 nan 8.300 nan 0.000 0.461 119 I N -1.097 119.616 120.570 0.238 0.000 3.042 119 I HA 0.644 4.814 4.170 0.000 0.000 0.310 119 I C -1.463 174.708 176.117 0.090 0.000 1.117 119 I CA -0.987 60.371 61.300 0.097 0.000 1.003 119 I CB 2.358 40.411 38.000 0.089 0.000 1.228 119 I HN 0.250 nan 8.210 nan 0.000 0.443 120 D N 2.317 122.727 120.400 0.017 0.000 2.412 120 D HA 0.292 4.932 4.640 0.000 0.000 0.224 120 D C 0.636 176.965 176.300 0.047 0.000 1.093 120 D CA -0.315 53.690 54.000 0.008 0.000 0.850 120 D CB 1.405 42.165 40.800 -0.066 0.000 1.046 120 D HN 0.635 nan 8.370 nan 0.000 0.507 121 S N 1.291 117.065 115.700 0.124 0.000 2.575 121 S HA 0.048 4.518 4.470 0.000 0.000 0.215 121 S C 0.855 175.524 174.600 0.116 0.000 0.966 121 S CA -0.461 57.814 58.200 0.125 0.000 0.911 121 S CB -0.311 63.014 63.200 0.207 0.000 0.780 121 S HN 0.371 nan 8.310 nan 0.000 0.514 122 S N 1.568 117.365 115.700 0.161 0.000 2.576 122 S HA 0.463 4.933 4.470 0.000 0.000 0.276 122 S C -0.213 174.429 174.600 0.069 0.000 1.339 122 S CA -0.744 57.552 58.200 0.161 0.000 1.039 122 S CB 0.929 64.191 63.200 0.103 0.000 0.902 122 S HN 0.482 nan 8.310 nan 0.000 0.516 123 R N 1.154 121.685 120.500 0.052 0.000 2.561 123 R HA 0.558 4.898 4.340 0.000 0.000 0.297 123 R C -0.451 175.851 176.300 0.003 0.000 0.969 123 R CA -0.659 55.453 56.100 0.022 0.000 0.879 123 R CB 1.706 32.010 30.300 0.007 0.000 1.178 123 R HN 0.937 nan 8.270 nan 0.000 0.445 124 A N 1.566 124.379 122.820 -0.013 0.000 2.511 124 A HA 0.404 4.724 4.320 0.000 0.000 0.242 124 A C 1.120 178.688 177.584 -0.026 0.000 1.069 124 A CA 0.986 53.016 52.037 -0.012 0.000 0.763 124 A CB 0.001 18.992 19.000 -0.015 0.000 1.001 124 A HN 1.106 nan 8.150 nan 0.000 0.498 125 G N 0.552 109.344 108.800 -0.014 0.000 2.157 125 G HA2 -0.018 3.943 3.960 0.000 0.000 0.248 125 G HA3 -0.018 3.943 3.960 0.000 0.000 0.248 125 G C 0.360 175.250 174.900 -0.016 0.000 0.979 125 G CA 0.945 46.033 45.100 -0.019 0.000 0.650 125 G HN 2.070 nan 8.290 nan 0.000 0.529 126 T N -2.076 112.478 114.554 -0.001 0.000 2.802 126 T HA 0.612 4.963 4.350 0.000 0.000 0.311 126 T C 1.093 175.831 174.700 0.063 0.000 1.405 126 T CA 0.853 62.964 62.100 0.018 0.000 1.016 126 T CB 1.250 70.118 68.868 0.001 0.000 1.352 126 T HN 0.289 nan 8.240 nan 0.000 0.498 127 S N 0.614 116.377 115.700 0.104 0.000 2.478 127 S HA 0.203 4.673 4.470 0.000 0.000 0.222 127 S C 0.644 175.415 174.600 0.286 0.000 1.008 127 S CA 0.205 58.535 58.200 0.217 0.000 0.928 127 S CB -0.045 63.293 63.200 0.229 0.000 0.781 127 S HN 0.525 nan 8.310 nan 0.000 0.518 128 K N 1.568 122.047 120.400 0.132 0.000 2.319 128 K HA 0.356 4.676 4.320 0.000 0.000 0.265 128 K C 0.620 177.054 176.600 -0.275 0.000 1.000 128 K CA -0.147 56.157 56.287 0.027 0.000 0.943 128 K CB 0.301 32.827 32.500 0.044 0.000 0.950 128 K HN 0.213 nan 8.250 nan 0.000 0.485 129 G N 0.925 109.346 108.800 -0.631 0.000 2.476 129 G HA2 0.252 4.212 3.960 0.000 0.000 0.286 129 G HA3 0.252 4.212 3.960 0.000 0.000 0.286 129 G C -1.486 173.319 174.900 -0.160 0.000 1.177 129 G CA -0.531 44.022 45.100 -0.911 0.000 0.870 129 G HN 0.644 nan 8.290 nan 0.000 0.528 130 W N 2.270 123.396 121.300 -0.290 0.000 3.439 130 W HA 0.454 5.115 4.660 0.001 0.000 0.323 130 W C -2.008 174.441 176.519 -0.117 0.000 1.174 130 W CA -0.786 56.462 57.345 -0.162 0.000 1.224 130 W CB 1.396 30.786 29.460 -0.117 0.000 1.348 130 W HN 0.310 nan 8.180 nan 0.000 0.498 131 L N 5.949 126.758 121.223 -0.690 0.000 2.262 131 L HA 0.227 4.568 4.340 0.000 0.000 0.288 131 L C 1.194 177.714 176.870 -0.583 0.000 1.035 131 L CA -0.309 54.243 54.840 -0.480 0.000 0.820 131 L CB 1.471 43.282 42.059 -0.414 0.000 1.204 131 L HN 0.365 nan 8.230 nan 0.000 0.424 132 T N -2.389 112.088 114.554 -0.129 0.000 2.900 132 T HA -0.007 4.343 4.350 0.000 0.000 0.307 132 T C 0.837 175.536 174.700 -0.002 0.000 1.065 132 T CA -0.532 61.618 62.100 0.082 0.000 1.105 132 T CB 1.290 70.257 68.868 0.166 0.000 0.979 132 T HN 0.604 nan 8.240 nan 0.000 0.544 133 D N 0.658 121.092 120.400 0.057 0.000 2.149 133 D HA -0.172 4.468 4.640 0.000 0.000 0.198 133 D C 2.096 178.428 176.300 0.053 0.000 0.990 133 D CA 1.463 55.485 54.000 0.037 0.000 0.839 133 D CB 0.081 40.918 40.800 0.062 0.000 0.948 133 D HN 0.778 nan 8.370 nan 0.000 0.460 134 E N -0.466 119.774 120.200 0.066 0.000 2.153 134 E HA -0.148 4.202 4.350 0.000 0.000 0.194 134 E C 1.951 178.611 176.600 0.101 0.000 0.988 134 E CA 1.133 57.579 56.400 0.077 0.000 0.811 134 E CB -0.870 28.863 29.700 0.056 0.000 0.746 134 E HN 0.265 nan 8.360 nan 0.000 0.466 135 T N 2.105 116.699 114.554 0.067 0.000 2.737 135 T HA -0.056 4.294 4.350 0.000 0.000 0.265 135 T C 1.992 176.784 174.700 0.153 0.000 1.038 135 T CA 1.019 63.174 62.100 0.091 0.000 1.144 135 T CB -0.050 68.829 68.868 0.019 0.000 0.866 135 T HN 0.075 nan 8.240 nan 0.000 0.434 136 I N 2.389 122.998 120.570 0.065 0.000 2.179 136 I HA -0.129 4.041 4.170 0.000 0.000 0.242 136 I C 2.837 179.003 176.117 0.081 0.000 1.088 136 I CA 1.619 62.945 61.300 0.044 0.000 1.357 136 I CB -1.591 36.396 38.000 -0.022 0.000 1.051 136 I HN 0.348 nan 8.210 nan 0.000 0.409 137 S N -0.301 115.456 115.700 0.095 0.000 2.406 137 S HA -0.229 4.241 4.470 0.000 0.000 0.228 137 S C 1.911 176.585 174.600 0.123 0.000 1.020 137 S CA 0.526 58.781 58.200 0.091 0.000 0.965 137 S CB -1.075 62.170 63.200 0.076 0.000 0.798 137 S HN 0.588 nan 8.310 nan 0.000 0.488 138 W N 1.749 123.045 121.300 -0.007 0.000 2.358 138 W HA -0.006 4.656 4.660 0.004 0.000 0.303 138 W C 1.757 178.257 176.519 -0.032 0.000 1.208 138 W CA 0.805 58.145 57.345 -0.008 0.000 1.274 138 W CB -0.441 29.019 29.460 0.001 0.000 1.138 138 W HN 0.217 nan 8.180 nan 0.000 0.515 139 L N 1.176 122.454 121.223 0.092 0.000 2.012 139 L HA -0.208 4.132 4.340 0.000 0.000 0.210 139 L C 2.316 179.015 176.870 -0.284 0.000 1.073 139 L CA 2.145 56.897 54.840 -0.147 0.000 0.748 139 L CB -1.619 40.450 42.059 0.016 0.000 0.891 139 L HN 0.148 nan 8.230 nan 0.000 0.431 140 E N -0.853 119.273 120.200 -0.123 0.000 2.070 140 E HA -0.255 4.095 4.350 0.000 0.000 0.197 140 E C 2.192 178.705 176.600 -0.145 0.000 1.004 140 E CA 1.397 57.758 56.400 -0.066 0.000 0.805 140 E CB -0.249 29.507 29.700 0.094 0.000 0.744 140 E HN 0.524 nan 8.360 nan 0.000 0.451 141 A N 1.043 123.776 122.820 -0.144 0.000 1.930 141 A HA -0.207 4.113 4.320 0.000 0.000 0.217 141 A C 2.118 179.559 177.584 -0.239 0.000 1.175 141 A CA 1.123 53.087 52.037 -0.122 0.000 0.627 141 A CB -0.251 18.684 19.000 -0.109 0.000 0.815 141 A HN 0.106 nan 8.150 nan 0.000 0.443 142 Q N -0.295 119.214 119.800 -0.485 0.000 2.079 142 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 142 Q C 2.167 177.902 176.000 -0.442 0.000 0.974 142 Q CA 1.286 56.759 55.803 -0.549 0.000 0.840 142 Q CB -0.412 27.815 28.738 -0.852 0.000 0.898 142 Q HN 0.722 nan 8.270 nan 0.000 0.430 143 L N -0.777 120.096 121.223 -0.582 0.000 2.109 143 L HA -0.100 4.240 4.340 0.000 0.000 0.207 143 L C 2.281 178.824 176.870 -0.546 0.000 1.086 143 L CA 0.685 55.058 54.840 -0.779 0.000 0.760 143 L CB -0.416 40.713 42.059 -1.551 0.000 0.910 143 L HN 0.106 nan 8.230 nan 0.000 0.437 144 F N 1.578 121.253 119.950 -0.460 0.000 2.113 144 F HA -0.274 4.254 4.527 0.002 0.000 0.297 144 F C 2.599 178.354 175.800 -0.074 0.000 1.103 144 F CA 1.916 59.886 58.000 -0.051 0.000 1.248 144 F CB 0.059 39.101 39.000 0.070 0.000 0.999 144 F HN 0.150 nan 8.300 nan 0.000 0.475 145 E N 0.187 120.302 120.200 -0.142 0.000 2.106 145 E HA -0.079 4.271 4.350 0.000 0.000 0.192 145 E C 2.271 178.733 176.600 -0.231 0.000 0.984 145 E CA 1.556 57.832 56.400 -0.206 0.000 0.806 145 E CB -1.202 28.438 29.700 -0.100 0.000 0.750 145 E HN 0.353 nan 8.360 nan 0.000 0.458 146 G N -0.074 108.595 108.800 -0.218 0.000 2.462 146 G HA2 0.007 3.967 3.960 0.000 0.000 0.220 146 G HA3 0.007 3.967 3.960 0.000 0.000 0.220 146 G C 1.172 175.980 174.900 -0.154 0.000 1.121 146 G CA 0.772 45.766 45.100 -0.176 0.000 0.758 146 G HN 0.738 nan 8.290 nan 0.000 0.559 147 G N 0.677 109.365 108.800 -0.188 0.000 2.622 147 G HA2 -0.368 3.592 3.960 0.000 0.000 0.307 147 G HA3 -0.368 3.592 3.960 0.000 0.000 0.307 147 G C 0.810 175.669 174.900 -0.068 0.000 1.226 147 G CA 0.619 45.631 45.100 -0.145 0.000 0.997 147 G HN 0.280 nan 8.290 nan 0.000 0.551 148 D N 1.329 121.698 120.400 -0.051 0.000 2.347 148 D HA 0.027 4.667 4.640 0.000 0.000 0.215 148 D C 1.378 177.669 176.300 -0.016 0.000 0.976 148 D CA 0.707 54.694 54.000 -0.022 0.000 0.884 148 D CB 0.050 40.840 40.800 -0.017 0.000 0.915 148 D HN 0.477 nan 8.370 nan 0.000 0.526 149 K N 2.630 123.013 120.400 -0.028 0.000 2.412 149 K HA 0.067 4.387 4.320 0.000 0.000 0.284 149 K C -2.363 174.228 176.600 -0.015 0.000 1.046 149 K CA -1.328 54.952 56.287 -0.012 0.000 0.999 149 K CB 0.872 33.361 32.500 -0.018 0.000 0.941 149 K HN -0.108 nan 8.250 nan 0.000 0.474 150 P HA 0.011 nan 4.420 nan 0.000 0.270 150 P C -1.363 175.920 177.300 -0.028 0.000 1.223 150 P CA -0.215 62.881 63.100 -0.006 0.000 0.785 150 P CB 0.989 32.709 31.700 0.033 0.000 0.923 151 A N 0.999 123.762 122.820 -0.095 0.000 2.393 151 A HA 0.649 4.969 4.320 0.000 0.000 0.306 151 A C -0.292 177.129 177.584 -0.271 0.000 1.050 151 A CA -0.474 51.475 52.037 -0.147 0.000 0.724 151 A CB 1.468 20.363 19.000 -0.175 0.000 1.248 151 A HN 0.572 nan 8.150 nan 0.000 0.424 152 T N 1.079 115.429 114.554 -0.341 0.000 2.856 152 T HA 0.704 5.054 4.350 0.000 0.000 0.283 152 T C -0.636 173.737 174.700 -0.544 0.000 1.008 152 T CA -0.455 61.289 62.100 -0.594 0.000 0.997 152 T CB 0.365 68.590 68.868 -1.072 0.000 0.992 152 T HN 0.466 nan 8.240 nan 0.000 0.454 153 I N 3.750 123.973 120.570 -0.578 0.000 2.412 153 I HA 0.448 4.618 4.170 0.000 0.000 0.296 153 I C -0.856 174.912 176.117 -0.581 0.000 0.987 153 I CA -0.986 60.054 61.300 -0.433 0.000 1.180 153 I CB 1.306 39.156 38.000 -0.251 0.000 1.340 153 I HN 0.607 nan 8.210 nan 0.000 0.455 154 F N 7.104 126.917 119.950 -0.228 0.000 2.444 154 F HA 0.610 5.137 4.527 -0.000 0.000 0.342 154 F C 0.264 176.101 175.800 0.061 0.000 1.121 154 F CA -0.614 57.349 58.000 -0.062 0.000 0.997 154 F CB 1.399 40.320 39.000 -0.132 0.000 1.130 154 F HN 0.296 nan 8.300 nan 0.000 0.454 155 M N 0.701 120.457 119.600 0.261 0.000 2.622 155 M HA 0.464 4.944 4.480 0.000 0.000 0.276 155 M C -0.520 175.939 176.300 0.264 0.000 1.265 155 M CA -0.796 54.641 55.300 0.228 0.000 0.850 155 M CB 2.189 34.864 32.600 0.126 0.000 1.720 155 M HN 0.556 nan 8.290 nan 0.000 0.465 156 H N 0.122 119.290 119.070 0.163 0.000 2.343 156 H HA 0.223 4.779 4.556 -0.000 0.000 0.303 156 H C -0.378 174.956 175.328 0.010 0.000 1.068 156 H CA 1.937 58.037 56.048 0.087 0.000 1.359 156 H CB 0.173 29.934 29.762 -0.003 0.000 1.402 156 H HN 0.712 nan 8.280 nan 0.000 0.515 157 H N 1.344 120.394 119.070 -0.034 0.000 2.527 157 H HA 0.245 4.801 4.556 -0.000 0.000 0.321 157 H C -2.204 173.088 175.328 -0.060 0.000 1.087 157 H CA -2.531 53.423 56.048 -0.157 0.000 1.337 157 H CB 0.794 30.449 29.762 -0.178 0.000 1.440 157 H HN 0.315 nan 8.280 nan 0.000 0.490 158 P HA -0.034 nan 4.420 nan 0.000 0.265 158 P C -2.138 175.175 177.300 0.022 0.000 1.193 158 P CA -1.324 61.808 63.100 0.052 0.000 0.765 158 P CB 0.818 32.566 31.700 0.080 0.000 0.823 159 P HA 0.091 nan 4.420 nan 0.000 0.253 159 P C -0.065 177.181 177.300 -0.089 0.000 1.260 159 P CA 0.614 63.662 63.100 -0.087 0.000 0.800 159 P CB 0.121 31.738 31.700 -0.138 0.000 1.162 160 L N -3.876 117.321 121.223 -0.042 0.000 2.540 160 L HA 0.759 5.099 4.340 0.000 0.000 0.256 160 L C -3.085 173.803 176.870 0.029 0.000 1.001 160 L CA -2.849 51.977 54.840 -0.025 0.000 0.843 160 L CB 1.675 43.699 42.059 -0.057 0.000 1.436 160 L HN -0.440 nan 8.230 nan 0.000 0.410 161 P HA 0.172 nan 4.420 nan 0.000 0.267 161 P C -0.029 177.327 177.300 0.093 0.000 1.205 161 P CA -0.035 63.106 63.100 0.068 0.000 0.765 161 P CB 1.217 32.956 31.700 0.065 0.000 0.828 162 L N 1.477 122.768 121.223 0.113 0.000 2.693 162 L HA 0.270 4.610 4.340 0.000 0.000 0.235 162 L C 1.617 178.644 176.870 0.262 0.000 1.127 162 L CA 0.492 55.440 54.840 0.179 0.000 0.914 162 L CB -0.226 41.954 42.059 0.202 0.000 1.193 162 L HN 0.700 nan 8.230 nan 0.000 0.502 163 G N 0.823 109.727 108.800 0.174 0.000 2.157 163 G HA2 -0.341 3.619 3.960 0.000 0.000 0.248 163 G HA3 -0.341 3.619 3.960 0.000 0.000 0.248 163 G C 0.143 175.020 174.900 -0.037 0.000 0.979 163 G CA 0.186 45.433 45.100 0.246 0.000 0.650 163 G HN 0.507 nan 8.290 nan 0.000 0.529 164 N N 0.556 119.042 118.700 -0.357 0.000 2.399 164 N HA 0.546 5.286 4.740 0.000 0.000 0.259 164 N C 1.687 177.026 175.510 -0.286 0.000 1.160 164 N CA 0.637 53.291 53.050 -0.660 0.000 0.946 164 N CB 0.457 38.641 38.487 -0.505 0.000 1.156 164 N HN 0.418 nan 8.380 nan 0.000 0.489 165 A N 3.218 125.886 122.820 -0.254 0.000 1.940 165 A HA -0.232 4.088 4.320 0.000 0.000 0.219 165 A C 2.008 179.535 177.584 -0.096 0.000 1.176 165 A CA 1.300 53.245 52.037 -0.155 0.000 0.631 165 A CB -0.420 18.497 19.000 -0.138 0.000 0.814 165 A HN 0.848 nan 8.150 nan 0.000 0.446 166 Q N -1.706 118.042 119.800 -0.088 0.000 2.083 166 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 166 Q C 1.837 177.820 176.000 -0.029 0.000 0.969 166 Q CA 1.282 57.054 55.803 -0.051 0.000 0.838 166 Q CB -0.060 28.657 28.738 -0.035 0.000 0.900 166 Q HN 0.575 nan 8.270 nan 0.000 0.436 167 M N -0.031 119.543 119.600 -0.042 0.000 2.486 167 M HA 0.000 4.480 4.480 0.000 0.000 0.264 167 M C 1.151 177.498 176.300 0.078 0.000 1.125 167 M CA 0.662 55.969 55.300 0.012 0.000 1.144 167 M CB -0.398 32.193 32.600 -0.015 0.000 1.353 167 M HN 0.070 nan 8.290 nan 0.000 0.466 168 D N 1.295 121.710 120.400 0.025 0.000 2.116 168 D HA -0.126 4.514 4.640 0.000 0.000 0.193 168 D C -0.754 175.590 176.300 0.074 0.000 0.998 168 D CA 1.551 55.580 54.000 0.048 0.000 0.836 168 D CB -1.663 39.143 40.800 0.010 0.000 0.951 168 D HN 0.236 nan 8.370 nan 0.000 0.449 169 P HA -0.046 nan 4.420 nan 0.000 0.222 169 P C 1.185 178.550 177.300 0.108 0.000 1.147 169 P CA 0.872 64.011 63.100 0.066 0.000 0.790 169 P CB -0.225 31.500 31.700 0.043 0.000 0.780 170 I N -5.623 115.049 120.570 0.170 0.000 3.856 170 I HA 0.517 4.687 4.170 0.000 0.000 0.333 170 I C 0.700 177.020 176.117 0.339 0.000 1.525 170 I CA -0.918 60.539 61.300 0.262 0.000 1.173 170 I CB -0.218 37.986 38.000 0.340 0.000 1.175 170 I HN -0.259 nan 8.210 nan 0.000 0.424 171 A N 0.783 123.739 122.820 0.227 0.000 2.256 171 A HA 0.213 4.533 4.320 0.000 0.000 0.276 171 A C 0.352 177.974 177.584 0.063 0.000 1.259 171 A CA -0.242 51.903 52.037 0.180 0.000 0.813 171 A CB 0.021 19.097 19.000 0.127 0.000 1.200 171 A HN 0.586 nan 8.150 nan 0.000 0.506 172 C N 0.191 119.502 119.300 0.018 0.000 2.663 172 C HA 0.154 4.614 4.460 0.000 0.000 0.398 172 C C 1.734 176.693 174.990 -0.052 0.000 1.356 172 C CA 0.315 59.279 59.018 -0.090 0.000 1.629 172 C CB -1.900 25.785 27.740 -0.091 0.000 2.402 172 C HN 1.006 nan 8.230 nan 0.000 0.598 173 E N 3.235 123.431 120.200 -0.006 0.000 2.110 173 E HA -0.186 4.164 4.350 0.000 0.000 0.193 173 E C 1.196 177.828 176.600 0.054 0.000 0.988 173 E CA 1.586 58.039 56.400 0.088 0.000 0.804 173 E CB 0.027 29.859 29.700 0.220 0.000 0.745 173 E HN 0.966 nan 8.360 nan 0.000 0.458 174 N N -1.440 117.163 118.700 -0.161 0.000 2.538 174 N HA 0.157 4.897 4.740 0.000 0.000 0.291 174 N C 1.148 176.241 175.510 -0.696 0.000 1.323 174 N CA 0.091 52.869 53.050 -0.453 0.000 0.934 174 N CB 1.049 39.041 38.487 -0.825 0.000 1.255 174 N HN 0.045 nan 8.380 nan 0.000 0.509 175 G N 1.408 110.004 108.800 -0.340 0.000 2.470 175 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 175 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 175 G C 1.391 176.105 174.900 -0.310 0.000 1.121 175 G CA 0.954 45.882 45.100 -0.287 0.000 0.766 175 G HN 0.754 nan 8.290 nan 0.000 0.553 176 H N 0.606 119.580 119.070 -0.159 0.000 2.466 176 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 176 H C 2.222 177.461 175.328 -0.148 0.000 1.113 176 H CA 1.190 57.148 56.048 -0.151 0.000 1.273 176 H CB -0.370 29.329 29.762 -0.105 0.000 1.371 176 H HN 0.326 nan 8.280 nan 0.000 0.528 177 R N 0.028 120.173 120.500 -0.591 0.000 2.092 177 R HA -0.060 4.280 4.340 0.000 0.000 0.231 177 R C 2.484 178.663 176.300 -0.202 0.000 1.119 177 R CA 1.116 57.005 56.100 -0.350 0.000 0.970 177 R CB -0.183 29.838 30.300 -0.465 0.000 0.864 177 R HN 0.265 nan 8.270 nan 0.000 0.440 178 L N 0.617 121.704 121.223 -0.227 0.000 2.095 178 L HA -0.056 4.284 4.340 0.000 0.000 0.204 178 L C 1.932 178.715 176.870 -0.145 0.000 1.080 178 L CA 1.318 56.063 54.840 -0.158 0.000 0.759 178 L CB -0.484 41.475 42.059 -0.167 0.000 0.914 178 L HN 0.003 nan 8.230 nan 0.000 0.439 179 L N 0.200 121.290 121.223 -0.221 0.000 2.051 179 L HA -0.218 4.122 4.340 0.000 0.000 0.214 179 L C 2.703 179.511 176.870 -0.103 0.000 1.076 179 L CA 2.068 56.720 54.840 -0.314 0.000 0.758 179 L CB -1.809 39.934 42.059 -0.527 0.000 0.890 179 L HN 0.377 nan 8.230 nan 0.000 0.433 180 A N -1.455 121.335 122.820 -0.050 0.000 1.933 180 A HA -0.161 4.159 4.320 0.000 0.000 0.218 180 A C 2.190 179.790 177.584 0.025 0.000 1.175 180 A CA 1.343 53.386 52.037 0.010 0.000 0.628 180 A CB -0.564 18.445 19.000 0.014 0.000 0.814 180 A HN 0.318 nan 8.150 nan 0.000 0.444 181 L N -0.291 120.957 121.223 0.041 0.000 2.093 181 L HA -0.111 4.229 4.340 0.000 0.000 0.208 181 L C 2.746 179.717 176.870 0.169 0.000 1.085 181 L CA 1.841 56.770 54.840 0.148 0.000 0.755 181 L CB -0.733 41.409 42.059 0.139 0.000 0.904 181 L HN 0.408 nan 8.230 nan 0.000 0.435 182 V N -2.088 117.879 119.914 0.088 0.000 2.427 182 V HA -0.216 3.904 4.120 0.000 0.000 0.248 182 V C 2.111 178.268 176.094 0.106 0.000 1.051 182 V CA 1.542 63.903 62.300 0.103 0.000 1.048 182 V CB -0.453 31.427 31.823 0.095 0.000 0.666 182 V HN 0.541 nan 8.190 nan 0.000 0.456 183 E N 0.009 120.276 120.200 0.111 0.000 2.077 183 E HA -0.206 4.144 4.350 0.000 0.000 0.193 183 E C 2.443 179.018 176.600 -0.043 0.000 0.989 183 E CA 1.315 57.749 56.400 0.055 0.000 0.800 183 E CB -0.299 29.447 29.700 0.077 0.000 0.746 183 E HN 0.422 nan 8.360 nan 0.000 0.452 184 R N 0.549 120.983 120.500 -0.109 0.000 2.066 184 R HA -0.028 4.312 4.340 0.000 0.000 0.232 184 R C 0.110 176.119 176.300 -0.484 0.000 1.131 184 R CA 1.092 56.965 56.100 -0.378 0.000 0.955 184 R CB -0.163 29.784 30.300 -0.589 0.000 0.851 184 R HN 0.063 nan 8.270 nan 0.000 0.432 185 F N 0.969 120.917 119.950 -0.004 0.000 2.325 185 F HA 0.340 4.865 4.527 -0.003 0.000 0.369 185 F C -1.499 174.285 175.800 -0.027 0.000 1.095 185 F CA -2.312 55.680 58.000 -0.013 0.000 1.082 185 F CB 1.949 40.934 39.000 -0.025 0.000 1.289 185 F HN -0.021 nan 8.300 nan 0.000 0.462 186 P HA -0.121 nan 4.420 nan 0.000 0.225 186 P C 1.710 179.035 177.300 0.042 0.000 1.148 186 P CA 0.963 64.091 63.100 0.047 0.000 0.779 186 P CB 0.318 32.031 31.700 0.021 0.000 0.780 187 S N -0.791 114.952 115.700 0.071 0.000 2.402 187 S HA -0.065 4.405 4.470 0.000 0.000 0.229 187 S C 0.838 175.420 174.600 -0.030 0.000 1.021 187 S CA 0.113 58.326 58.200 0.021 0.000 0.974 187 S CB -0.795 62.418 63.200 0.022 0.000 0.800 187 S HN 0.024 nan 8.310 nan 0.000 0.484 188 L N 3.073 124.286 121.223 -0.016 0.000 2.407 188 L HA 0.283 4.623 4.340 0.000 0.000 0.282 188 L C 0.929 177.728 176.870 -0.119 0.000 1.110 188 L CA 0.679 55.465 54.840 -0.089 0.000 0.863 188 L CB 0.580 42.606 42.059 -0.055 0.000 1.207 188 L HN 0.167 nan 8.230 nan 0.000 0.454 189 T N 1.166 115.603 114.554 -0.195 0.000 2.975 189 T HA 0.393 4.743 4.350 0.000 0.000 0.257 189 T C 0.674 175.161 174.700 -0.355 0.000 1.003 189 T CA -0.379 61.595 62.100 -0.210 0.000 0.932 189 T CB 0.184 68.966 68.868 -0.144 0.000 1.087 189 T HN 0.430 nan 8.240 nan 0.000 0.512 190 R N 0.715 120.897 120.500 -0.531 0.000 2.628 190 R HA 0.677 5.017 4.340 0.000 0.000 0.288 190 R C -1.558 174.263 176.300 -0.799 0.000 0.980 190 R CA -0.671 54.936 56.100 -0.821 0.000 0.891 190 R CB 2.125 31.696 30.300 -1.214 0.000 1.188 190 R HN 0.270 nan 8.270 nan 0.000 0.450 191 I N 3.014 123.085 120.570 -0.832 0.000 2.439 191 I HA 0.390 4.560 4.170 0.000 0.000 0.285 191 I C -0.802 174.874 176.117 -0.736 0.000 1.021 191 I CA -0.462 60.449 61.300 -0.649 0.000 1.091 191 I CB 1.235 39.019 38.000 -0.361 0.000 1.242 191 I HN 0.354 nan 8.210 nan 0.000 0.439 192 F N 4.676 124.435 119.950 -0.318 0.000 2.469 192 F HA 0.626 5.153 4.527 -0.000 0.000 0.332 192 F C 0.060 175.927 175.800 0.111 0.000 1.103 192 F CA -0.526 57.441 58.000 -0.054 0.000 0.979 192 F CB 1.581 40.610 39.000 0.048 0.000 1.137 192 F HN 0.357 nan 8.300 nan 0.000 0.463 193 C N 1.246 120.747 119.300 0.335 0.000 2.889 193 C HA 0.842 5.302 4.460 0.000 0.000 0.307 193 C C 0.886 175.979 174.990 0.171 0.000 1.251 193 C CA -0.734 58.407 59.018 0.205 0.000 1.593 193 C CB 1.204 28.997 27.740 0.089 0.000 2.104 193 C HN 1.035 nan 8.230 nan 0.000 0.476 194 G N -0.613 108.217 108.800 0.050 0.000 3.227 194 G HA2 0.454 4.414 3.960 0.000 0.000 0.171 194 G HA3 0.454 4.414 3.960 0.000 0.000 0.171 194 G C 0.444 175.231 174.900 -0.188 0.000 1.463 194 G CA 1.221 46.287 45.100 -0.057 0.000 1.016 194 G HN 1.116 nan 8.290 nan 0.000 0.594 195 H N -1.292 117.485 119.070 -0.489 0.000 4.919 195 H HA -0.223 4.333 4.556 0.000 0.000 0.068 195 H C 1.811 177.187 175.328 0.081 0.000 0.578 195 H CA 2.366 58.210 56.048 -0.339 0.000 1.013 195 H CB -1.273 28.110 29.762 -0.633 0.000 0.454 195 H HN 0.379 nan 8.280 nan 0.000 0.774 196 N N 1.172 119.884 118.700 0.020 0.000 2.457 196 N HA -0.004 4.736 4.740 0.000 0.000 0.180 196 N C -0.311 175.290 175.510 0.150 0.000 1.050 196 N CA 1.117 54.195 53.050 0.047 0.000 0.906 196 N CB -0.108 38.429 38.487 0.083 0.000 0.968 196 N HN 0.663 nan 8.380 nan 0.000 0.445 197 H N -0.868 118.165 119.070 -0.062 0.000 2.677 197 H HA -0.159 4.398 4.556 0.000 0.000 0.321 197 H C -0.543 174.767 175.328 -0.030 0.000 1.171 197 H CA 0.826 56.827 56.048 -0.079 0.000 1.139 197 H CB -1.468 28.198 29.762 -0.160 0.000 1.515 197 H HN 0.167 nan 8.280 nan 0.000 0.423 198 S N 0.369 116.116 115.700 0.079 0.000 2.578 198 S HA 0.278 4.748 4.470 0.000 0.000 0.285 198 S C -0.783 173.858 174.600 0.068 0.000 1.126 198 S CA -0.903 57.349 58.200 0.087 0.000 0.878 198 S CB 1.656 64.937 63.200 0.135 0.000 1.091 198 S HN 0.368 nan 8.310 nan 0.000 0.450 199 L N 4.680 125.937 121.223 0.055 0.000 2.363 199 L HA 0.572 4.912 4.340 0.000 0.000 0.286 199 L C -0.101 176.812 176.870 0.071 0.000 1.106 199 L CA 0.378 55.252 54.840 0.058 0.000 0.859 199 L CB 0.511 42.594 42.059 0.039 0.000 1.223 199 L HN 0.814 nan 8.230 nan 0.000 0.446 200 T N 5.627 120.237 114.554 0.094 0.000 2.937 200 T HA 0.598 4.949 4.350 0.000 0.000 0.297 200 T C -0.538 174.216 174.700 0.090 0.000 0.991 200 T CA -0.824 61.332 62.100 0.093 0.000 0.990 200 T CB 1.062 70.022 68.868 0.154 0.000 0.991 200 T HN 0.578 nan 8.240 nan 0.000 0.440 201 M N 2.846 122.485 119.600 0.065 0.000 2.535 201 M HA 0.830 5.310 4.480 0.000 0.000 0.314 201 M C -0.682 175.641 176.300 0.039 0.000 1.153 201 M CA -0.721 54.613 55.300 0.057 0.000 0.924 201 M CB 2.314 34.955 32.600 0.068 0.000 1.710 201 M HN 0.577 nan 8.290 nan 0.000 0.451 202 T N 0.155 114.724 114.554 0.025 0.000 2.731 202 T HA 0.400 4.750 4.350 0.000 0.000 0.300 202 T C -2.175 172.531 174.700 0.011 0.000 1.283 202 T CA -0.500 61.616 62.100 0.027 0.000 1.005 202 T CB 2.260 71.159 68.868 0.051 0.000 1.420 202 T HN 0.846 nan 8.240 nan 0.000 0.503 203 Q N 1.797 121.613 119.800 0.027 0.000 2.305 203 Q HA 0.388 4.728 4.340 0.000 0.000 0.271 203 Q C -2.307 173.736 176.000 0.071 0.000 1.046 203 Q CA -0.633 55.181 55.803 0.017 0.000 0.798 203 Q CB 1.877 30.609 28.738 -0.010 0.000 1.286 203 Q HN 0.819 nan 8.270 nan 0.000 0.435 204 Y N 6.072 126.335 120.300 -0.061 0.000 2.332 204 Y HA 0.386 4.936 4.550 -0.000 0.000 0.326 204 Y C 0.274 176.143 175.900 -0.053 0.000 0.978 204 Y CA -0.166 57.905 58.100 -0.049 0.000 1.205 204 Y CB 0.610 39.040 38.460 -0.050 0.000 1.131 204 Y HN 0.898 nan 8.280 nan 0.000 0.462 205 R N 1.214 121.512 120.500 -0.337 0.000 3.869 205 R HA -0.322 4.018 4.340 0.000 0.000 0.424 205 R C 1.390 177.639 176.300 -0.085 0.000 0.241 205 R CA 1.681 57.664 56.100 -0.194 0.000 1.351 205 R CB -1.307 28.906 30.300 -0.145 0.000 0.979 205 R HN 0.821 nan 8.270 nan 0.000 0.572 206 Q N 2.376 122.147 119.800 -0.049 0.000 2.425 206 Q HA 0.280 4.620 4.340 0.000 0.000 0.204 206 Q C 0.160 176.127 176.000 -0.055 0.000 0.933 206 Q CA 1.177 56.954 55.803 -0.043 0.000 0.939 206 Q CB 0.474 29.193 28.738 -0.032 0.000 1.044 206 Q HN 0.515 nan 8.270 nan 0.000 0.513 207 A N 2.436 125.229 122.820 -0.045 0.000 2.276 207 A HA 0.458 4.778 4.320 0.000 0.000 0.300 207 A C -0.387 177.130 177.584 -0.111 0.000 1.235 207 A CA -0.711 51.268 52.037 -0.097 0.000 0.867 207 A CB 0.409 19.360 19.000 -0.082 0.000 1.137 207 A HN 0.353 nan 8.150 nan 0.000 0.527 208 L N 4.578 125.688 121.223 -0.190 0.000 2.319 208 L HA 0.533 4.873 4.340 0.000 0.000 0.280 208 L C -0.556 176.107 176.870 -0.346 0.000 1.099 208 L CA -0.159 54.557 54.840 -0.206 0.000 0.828 208 L CB -0.259 41.698 42.059 -0.170 0.000 1.150 208 L HN 0.544 nan 8.230 nan 0.000 0.442 209 I N 4.494 124.926 120.570 -0.230 0.000 2.418 209 I HA 0.377 4.548 4.170 0.000 0.000 0.287 209 I C -0.123 175.911 176.117 -0.137 0.000 1.008 209 I CA -0.312 60.840 61.300 -0.247 0.000 1.104 209 I CB 1.697 39.614 38.000 -0.139 0.000 1.264 209 I HN 0.659 nan 8.210 nan 0.000 0.438 210 S N 3.725 119.347 115.700 -0.131 0.000 2.547 210 S HA 0.614 5.084 4.470 0.000 0.000 0.281 210 S C -0.294 174.411 174.600 0.174 0.000 1.118 210 S CA -0.509 57.747 58.200 0.093 0.000 0.947 210 S CB 1.626 64.988 63.200 0.270 0.000 1.053 210 S HN 0.726 nan 8.310 nan 0.000 0.482 211 T N 2.218 116.857 114.554 0.142 0.000 2.918 211 T HA 0.729 5.079 4.350 0.000 0.000 0.283 211 T C -0.374 174.393 174.700 0.111 0.000 1.001 211 T CA -0.617 61.561 62.100 0.129 0.000 1.041 211 T CB 0.634 69.561 68.868 0.099 0.000 1.028 211 T HN 0.335 nan 8.240 nan 0.000 0.511 212 L N 2.526 123.777 121.223 0.046 0.000 2.334 212 L HA 0.550 4.890 4.340 0.000 0.000 0.272 212 L C -2.246 174.588 176.870 -0.060 0.000 1.020 212 L CA -2.349 52.466 54.840 -0.042 0.000 0.812 212 L CB 1.514 43.463 42.059 -0.183 0.000 1.264 212 L HN 0.529 nan 8.230 nan 0.000 0.439 213 P HA 0.108 nan 4.420 nan 0.000 0.269 213 P C -0.250 176.961 177.300 -0.148 0.000 1.217 213 P CA -0.203 62.856 63.100 -0.068 0.000 0.783 213 P CB 0.428 32.100 31.700 -0.047 0.000 0.898 214 G N -0.026 108.655 108.800 -0.197 0.000 2.572 214 G HA2 0.277 4.237 3.960 0.000 0.000 0.261 214 G HA3 0.277 4.237 3.960 0.000 0.000 0.261 214 G C 1.061 175.880 174.900 -0.134 0.000 1.197 214 G CA -0.136 44.795 45.100 -0.281 0.000 0.870 214 G HN 0.520 nan 8.290 nan 0.000 0.548 215 T N -2.309 112.176 114.554 -0.115 0.000 3.035 215 T HA 0.001 4.351 4.350 0.000 0.000 0.268 215 T C 1.464 176.136 174.700 -0.045 0.000 1.109 215 T CA 1.381 63.436 62.100 -0.074 0.000 1.119 215 T CB -0.038 68.778 68.868 -0.086 0.000 0.900 215 T HN 0.186 nan 8.240 nan 0.000 0.503 216 V N 0.764 120.668 119.914 -0.016 0.000 4.791 216 V HA 0.269 4.389 4.120 0.000 0.000 0.158 216 V C 0.735 176.899 176.094 0.117 0.000 1.013 216 V CA -0.333 61.996 62.300 0.049 0.000 1.393 216 V CB -0.480 31.375 31.823 0.053 0.000 2.056 216 V HN 0.647 nan 8.190 nan 0.000 0.477 217 H N 1.968 121.045 119.070 0.012 0.000 2.511 217 H HA 0.625 5.181 4.556 0.000 0.000 0.346 217 H C -1.101 174.345 175.328 0.197 0.000 1.128 217 H CA -0.533 55.567 56.048 0.088 0.000 1.342 217 H CB 0.927 30.722 29.762 0.055 0.000 1.470 217 H HN 0.352 nan 8.280 nan 0.000 0.546 218 Q N 1.496 121.365 119.800 0.116 0.000 2.297 218 Q HA 0.453 4.793 4.340 0.000 0.000 0.269 218 Q C -0.354 175.699 176.000 0.088 0.000 1.051 218 Q CA -1.213 54.645 55.803 0.091 0.000 0.869 218 Q CB 2.978 31.770 28.738 0.089 0.000 1.346 218 Q HN 0.583 nan 8.270 nan 0.000 0.457 219 V N 0.424 120.386 119.914 0.079 0.000 2.487 219 V HA 0.609 4.729 4.120 0.000 0.000 0.298 219 V C -2.534 173.626 176.094 0.110 0.000 1.028 219 V CA -2.149 60.201 62.300 0.083 0.000 0.860 219 V CB 1.915 33.746 31.823 0.012 0.000 0.991 219 V HN 0.593 nan 8.190 nan 0.000 0.427 220 P HA 0.159 nan 4.420 nan 0.000 0.274 220 P C -1.272 176.132 177.300 0.175 0.000 1.231 220 P CA -0.078 63.093 63.100 0.118 0.000 0.790 220 P CB 0.560 32.287 31.700 0.046 0.000 0.951 221 Y N 2.094 122.429 120.300 0.060 0.000 2.404 221 Y HA 0.318 4.868 4.550 -0.000 0.000 0.344 221 Y C -0.510 175.442 175.900 0.087 0.000 0.995 221 Y CA -0.253 57.892 58.100 0.076 0.000 1.201 221 Y CB 0.292 38.792 38.460 0.067 0.000 1.151 221 Y HN 0.341 nan 8.280 nan 0.000 0.517 222 C N 6.145 125.508 119.300 0.106 0.000 2.417 222 C HA 0.190 4.650 4.460 0.000 0.000 0.324 222 C C 1.315 176.342 174.990 0.062 0.000 1.240 222 C CA -0.568 58.546 59.018 0.160 0.000 1.632 222 C CB 1.024 28.854 27.740 0.150 0.000 2.241 222 C HN 0.977 nan 8.230 nan 0.000 0.499 223 H N 0.947 120.081 119.070 0.108 0.000 2.465 223 H HA 0.082 4.638 4.556 -0.000 0.000 0.289 223 H C 1.609 176.959 175.328 0.036 0.000 1.022 223 H CA 1.584 57.678 56.048 0.077 0.000 1.340 223 H CB 0.561 30.434 29.762 0.185 0.000 1.437 223 H HN 0.779 nan 8.280 nan 0.000 0.539 224 A N -0.225 122.609 122.820 0.022 0.000 2.226 224 A HA 0.089 4.409 4.320 0.000 0.000 0.207 224 A C 0.245 177.828 177.584 -0.001 0.000 1.293 224 A CA -0.150 51.871 52.037 -0.026 0.000 0.968 224 A CB 0.549 19.579 19.000 0.049 0.000 1.044 224 A HN 0.232 nan 8.150 nan 0.000 0.493 225 D N -0.155 120.273 120.400 0.046 0.000 2.277 225 D HA 0.369 5.009 4.640 0.000 0.000 0.249 225 D C 0.568 176.879 176.300 0.019 0.000 1.134 225 D CA 0.419 54.458 54.000 0.065 0.000 0.863 225 D CB 1.516 42.420 40.800 0.173 0.000 1.143 225 D HN 0.007 nan 8.370 nan 0.000 0.458 226 T N 2.141 116.675 114.554 -0.033 0.000 3.037 226 T HA -0.001 4.349 4.350 0.000 0.000 0.251 226 T C -0.206 174.409 174.700 -0.141 0.000 1.079 226 T CA -0.232 61.825 62.100 -0.072 0.000 1.067 226 T CB -0.009 68.824 68.868 -0.059 0.000 0.948 226 T HN 0.398 nan 8.240 nan 0.000 0.496 227 D N 3.675 123.931 120.400 -0.238 0.000 2.658 227 D HA -0.015 4.625 4.640 0.000 0.000 0.230 227 D C -2.095 173.877 176.300 -0.546 0.000 1.118 227 D CA -0.908 52.801 54.000 -0.484 0.000 0.848 227 D CB 0.841 41.105 40.800 -0.894 0.000 1.160 227 D HN 0.206 nan 8.370 nan 0.000 0.497 228 P HA 0.009 nan 4.420 nan 0.000 0.235 228 P C -0.671 176.548 177.300 -0.136 0.000 1.765 228 P CA -0.267 62.723 63.100 -0.183 0.000 1.034 228 P CB -0.598 31.050 31.700 -0.087 0.000 1.984 229 Y N 2.372 122.675 120.300 0.005 0.000 2.480 229 Y HA 0.189 4.739 4.550 -0.000 0.000 0.338 229 Y C 1.130 177.069 175.900 0.064 0.000 1.220 229 Y CA 0.307 58.390 58.100 -0.028 0.000 1.430 229 Y CB 0.046 38.482 38.460 -0.040 0.000 1.311 229 Y HN 0.328 nan 8.280 nan 0.000 0.575 230 Y N -0.530 119.880 120.300 0.183 0.000 2.588 230 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 230 Y C -1.451 174.543 175.900 0.156 0.000 1.065 230 Y CA -1.859 56.324 58.100 0.139 0.000 1.038 230 Y CB 1.623 40.185 38.460 0.171 0.000 1.297 230 Y HN 0.556 nan 8.280 nan 0.000 0.467 231 D N 0.569 121.098 120.400 0.216 0.000 2.652 231 D HA 0.407 5.047 4.640 0.000 0.000 0.285 231 D C -1.165 175.275 176.300 0.235 0.000 1.173 231 D CA -0.809 53.268 54.000 0.129 0.000 0.981 231 D CB 1.477 42.300 40.800 0.038 0.000 1.440 231 D HN 0.657 nan 8.370 nan 0.000 0.485 232 L N 0.978 122.305 121.223 0.173 0.000 3.073 232 L HA 0.292 4.632 4.340 0.000 0.000 0.242 232 L C 0.280 177.212 176.870 0.104 0.000 1.317 232 L CA -0.476 54.461 54.840 0.162 0.000 1.081 232 L CB -0.248 41.911 42.059 0.168 0.000 1.456 232 L HN 0.505 nan 8.230 nan 0.000 0.525 233 S N -0.862 114.889 115.700 0.085 0.000 2.580 233 S HA 0.255 4.726 4.470 0.000 0.000 0.266 233 S C -2.326 172.304 174.600 0.050 0.000 1.354 233 S CA -1.065 57.169 58.200 0.056 0.000 1.008 233 S CB -0.087 63.139 63.200 0.042 0.000 0.898 233 S HN 0.028 nan 8.310 nan 0.000 0.555 234 P HA 0.245 nan 4.420 nan 0.000 0.262 234 P C -0.671 176.635 177.300 0.009 0.000 1.182 234 P CA 0.265 63.377 63.100 0.020 0.000 0.761 234 P CB 0.128 31.834 31.700 0.010 0.000 0.795 235 A N 3.258 126.078 122.820 0.000 0.000 2.316 235 A HA 0.659 4.979 4.320 0.000 0.000 0.284 235 A C 0.311 177.880 177.584 -0.026 0.000 1.115 235 A CA 0.126 52.155 52.037 -0.014 0.000 0.812 235 A CB 0.277 19.267 19.000 -0.017 0.000 1.064 235 A HN 0.590 nan 8.150 nan 0.000 0.489 236 S N -0.566 115.115 115.700 -0.032 0.000 2.688 236 S HA 0.733 5.203 4.470 0.000 0.000 0.275 236 S C -0.292 174.284 174.600 -0.040 0.000 1.175 236 S CA -0.140 58.044 58.200 -0.027 0.000 0.818 236 S CB 0.674 63.854 63.200 -0.033 0.000 1.157 236 S HN 2.116 nan 8.310 nan 0.000 0.482 237 C N -0.014 119.270 119.300 -0.028 0.000 3.161 237 C HA 0.926 5.386 4.460 0.000 0.000 0.330 237 C C -1.255 173.647 174.990 -0.147 0.000 1.396 237 C CA -0.865 58.098 59.018 -0.092 0.000 1.536 237 C CB 0.194 27.889 27.740 -0.074 0.000 1.978 237 C HN 0.846 nan 8.230 nan 0.000 0.454 238 L N 2.009 123.070 121.223 -0.270 0.000 2.322 238 L HA 0.658 4.998 4.340 0.000 0.000 0.281 238 L C -0.132 176.378 176.870 -0.600 0.000 1.014 238 L CA -0.510 54.075 54.840 -0.424 0.000 0.815 238 L CB 1.596 43.353 42.059 -0.503 0.000 1.247 238 L HN 0.693 nan 8.230 nan 0.000 0.421 239 M N 3.618 122.750 119.600 -0.781 0.000 2.209 239 M HA 0.335 4.816 4.480 0.000 0.000 0.355 239 M C -0.748 175.017 176.300 -0.891 0.000 1.171 239 M CA -0.281 54.479 55.300 -0.900 0.000 1.069 239 M CB 0.813 32.622 32.600 -1.319 0.000 1.622 239 M HN 0.510 nan 8.290 nan 0.000 0.459 240 H N 1.525 120.356 119.070 -0.398 0.000 2.481 240 H HA 0.592 5.149 4.556 0.001 0.000 0.333 240 H C -0.503 174.485 175.328 -0.567 0.000 1.066 240 H CA -0.632 55.149 56.048 -0.446 0.000 1.209 240 H CB 1.866 31.417 29.762 -0.352 0.000 1.445 240 H HN 0.484 nan 8.280 nan 0.000 0.488 241 R N 2.656 122.906 120.500 -0.417 0.000 2.575 241 R HA 0.208 4.548 4.340 0.000 0.000 0.293 241 R C -1.163 174.925 176.300 -0.352 0.000 0.983 241 R CA -1.060 54.859 56.100 -0.302 0.000 0.887 241 R CB 1.448 31.735 30.300 -0.021 0.000 1.184 241 R HN 0.546 nan 8.270 nan 0.000 0.445 242 Q N 2.845 122.455 119.800 -0.316 0.000 2.296 242 Q HA 0.248 4.588 4.340 0.000 0.000 0.263 242 Q C -1.388 174.581 176.000 -0.052 0.000 1.026 242 Q CA 0.001 55.709 55.803 -0.159 0.000 0.912 242 Q CB 1.302 29.978 28.738 -0.104 0.000 1.198 242 Q HN 0.372 nan 8.270 nan 0.000 0.407 243 V N 5.698 125.611 119.914 -0.001 0.000 2.325 243 V HA 0.618 4.738 4.120 0.000 0.000 0.280 243 V C 0.878 176.994 176.094 0.037 0.000 1.016 243 V CA 0.125 62.436 62.300 0.018 0.000 0.818 243 V CB 0.296 32.134 31.823 0.025 0.000 1.019 243 V HN 1.053 nan 8.190 nan 0.000 0.434 244 G N 5.066 113.886 108.800 0.034 0.000 2.622 244 G HA2 -0.331 3.629 3.960 0.000 0.000 0.307 244 G HA3 -0.331 3.629 3.960 0.000 0.000 0.307 244 G C 0.759 175.692 174.900 0.056 0.000 1.226 244 G CA 0.811 45.935 45.100 0.040 0.000 0.997 244 G HN 1.013 nan 8.290 nan 0.000 0.551 245 E N 0.561 120.797 120.200 0.060 0.000 2.465 245 E HA 0.221 4.571 4.350 0.000 0.000 0.191 245 E C 0.271 176.933 176.600 0.103 0.000 1.053 245 E CA 0.152 56.597 56.400 0.075 0.000 0.869 245 E CB 0.132 29.867 29.700 0.059 0.000 0.977 245 E HN 0.404 nan 8.360 nan 0.000 0.483 246 Q N 1.261 121.125 119.800 0.106 0.000 2.278 246 Q HA 0.095 4.435 4.340 0.000 0.000 0.257 246 Q C -1.076 175.047 176.000 0.204 0.000 0.928 246 Q CA -0.412 55.479 55.803 0.147 0.000 0.932 246 Q CB 0.928 29.735 28.738 0.115 0.000 1.221 246 Q HN 0.355 nan 8.270 nan 0.000 0.434 247 W N 5.546 126.888 121.300 0.071 0.000 2.437 247 W HA 0.345 5.004 4.660 -0.001 0.000 0.312 247 W C -0.987 175.613 176.519 0.135 0.000 1.242 247 W CA -0.629 56.775 57.345 0.098 0.000 1.340 247 W CB 0.449 29.965 29.460 0.093 0.000 1.327 247 W HN 0.321 nan 8.180 nan 0.000 0.476 248 V N 6.031 126.066 119.914 0.202 0.000 2.459 248 V HA 0.632 4.752 4.120 0.000 0.000 0.295 248 V C -0.606 175.653 176.094 0.274 0.000 1.029 248 V CA -0.403 62.064 62.300 0.277 0.000 0.874 248 V CB 1.856 33.795 31.823 0.193 0.000 0.985 248 V HN 0.425 nan 8.190 nan 0.000 0.438 249 S N 6.555 122.484 115.700 0.382 0.000 2.449 249 S HA 0.752 5.222 4.470 0.000 0.000 0.310 249 S C -1.063 173.650 174.600 0.188 0.000 1.096 249 S CA -0.379 57.972 58.200 0.252 0.000 1.095 249 S CB 1.051 64.506 63.200 0.424 0.000 1.007 249 S HN 0.993 nan 8.310 nan 0.000 0.474 250 Y N 0.495 120.787 120.300 -0.014 0.000 2.499 250 Y HA 0.630 5.180 4.550 -0.000 0.000 0.347 250 Y C -0.329 175.555 175.900 -0.027 0.000 0.987 250 Y CA -1.344 56.752 58.100 -0.005 0.000 1.044 250 Y CB 0.858 39.319 38.460 0.001 0.000 1.245 250 Y HN 0.520 nan 8.280 nan 0.000 0.461 251 Q N 3.511 123.385 119.800 0.124 0.000 2.296 251 Q HA 0.104 4.444 4.340 0.000 0.000 0.262 251 Q C -1.204 174.868 176.000 0.119 0.000 0.981 251 Q CA -0.311 55.519 55.803 0.044 0.000 0.905 251 Q CB 0.459 29.214 28.738 0.029 0.000 1.186 251 Q HN 0.901 nan 8.270 nan 0.000 0.399 252 H N 3.318 122.367 119.070 -0.036 0.000 2.595 252 H HA 0.189 4.746 4.556 0.000 0.000 0.313 252 H C -1.079 174.251 175.328 0.003 0.000 1.023 252 H CA -0.330 55.728 56.048 0.017 0.000 1.218 252 H CB 1.511 31.259 29.762 -0.024 0.000 1.403 252 H HN 0.690 nan 8.280 nan 0.000 0.477 253 S N 4.285 119.799 115.700 -0.311 0.000 2.549 253 S HA 0.059 4.529 4.470 0.000 0.000 0.286 253 S C 1.194 175.714 174.600 -0.134 0.000 1.314 253 S CA -0.451 57.646 58.200 -0.171 0.000 1.062 253 S CB 0.198 63.308 63.200 -0.150 0.000 0.865 253 S HN 0.731 nan 8.310 nan 0.000 0.498 254 L N 3.829 125.024 121.223 -0.046 0.000 2.667 254 L HA 0.354 4.694 4.340 0.000 0.000 0.232 254 L C 1.152 177.912 176.870 -0.184 0.000 1.138 254 L CA -0.266 54.541 54.840 -0.057 0.000 0.921 254 L CB -0.401 41.643 42.059 -0.024 0.000 1.180 254 L HN 0.692 nan 8.230 nan 0.000 0.487 255 A N -0.866 121.892 122.820 -0.103 0.000 2.287 255 A HA 0.367 4.687 4.320 0.000 0.000 0.273 255 A C -0.472 176.959 177.584 -0.255 0.000 1.091 255 A CA -0.260 51.699 52.037 -0.131 0.000 0.817 255 A CB 0.156 19.198 19.000 0.071 0.000 1.069 255 A HN 0.200 nan 8.150 nan 0.000 0.492 256 H N 0.577 119.659 119.070 0.020 0.000 2.556 256 H HA 0.474 5.030 4.556 0.000 0.000 0.310 256 H C -1.182 174.093 175.328 -0.089 0.000 1.057 256 H CA 0.244 56.200 56.048 -0.153 0.000 1.264 256 H CB 0.384 30.082 29.762 -0.105 0.000 1.404 256 H HN 0.640 nan 8.280 nan 0.000 0.462 257 Y N -0.137 120.207 120.300 0.074 0.000 2.638 257 Y HA 0.711 5.261 4.550 0.000 0.000 0.339 257 Y C -0.354 175.552 175.900 0.009 0.000 1.084 257 Y CA -1.804 56.322 58.100 0.044 0.000 1.068 257 Y CB 0.465 38.940 38.460 0.024 0.000 1.294 257 Y HN 0.545 nan 8.280 nan 0.000 0.480 258 A N 1.173 124.149 122.820 0.260 0.000 2.440 258 A HA 0.668 4.988 4.320 0.000 0.000 0.251 258 A C 0.726 178.241 177.584 -0.116 0.000 1.089 258 A CA 0.607 52.710 52.037 0.109 0.000 0.779 258 A CB -0.937 18.274 19.000 0.351 0.000 1.022 258 A HN 2.177 nan 8.150 nan 0.000 0.492 259 G N 1.914 110.276 108.800 -0.730 0.000 2.498 259 G HA2 0.186 4.146 3.960 0.000 0.000 0.651 259 G HA3 0.186 4.146 3.960 0.000 0.000 0.651 259 G C -2.749 171.880 174.900 -0.452 0.000 1.284 259 G CA -0.333 44.090 45.100 -1.129 0.000 0.950 259 G HN 1.042 nan 8.290 nan 0.000 0.511 260 P HA 0.588 nan 4.420 nan 0.000 0.278 260 P C -0.318 176.762 177.300 -0.366 0.000 1.258 260 P CA -0.468 62.498 63.100 -0.224 0.000 0.811 260 P CB 0.820 32.524 31.700 0.006 0.000 1.063 261 W N -0.228 121.113 121.300 0.068 0.000 2.758 261 W HA 0.505 5.165 4.660 -0.000 0.000 0.355 261 W C -0.407 176.148 176.519 0.059 0.000 1.223 261 W CA -0.779 56.598 57.345 0.052 0.000 1.182 261 W CB 0.970 30.456 29.460 0.042 0.000 1.464 261 W HN 0.076 nan 8.180 nan 0.000 0.630 262 L N 1.114 122.516 121.223 0.298 0.000 2.317 262 L HA 0.284 4.624 4.340 0.000 0.000 0.281 262 L C -0.376 176.608 176.870 0.190 0.000 1.024 262 L CA -1.161 53.802 54.840 0.206 0.000 0.810 262 L CB 1.160 43.303 42.059 0.140 0.000 1.240 262 L HN 0.284 nan 8.230 nan 0.000 0.427 263 Y N 3.333 123.682 120.300 0.082 0.000 2.511 263 Y HA 0.095 4.646 4.550 0.000 0.000 0.332 263 Y C -0.208 175.713 175.900 0.035 0.000 1.177 263 Y CA 0.300 58.429 58.100 0.049 0.000 1.422 263 Y CB 0.618 39.099 38.460 0.036 0.000 1.271 263 Y HN 0.527 nan 8.280 nan 0.000 0.550 264 D N 5.191 125.174 120.400 -0.695 0.000 2.936 264 D HA 0.085 4.725 4.640 0.000 0.000 0.238 264 D C -0.080 175.786 176.300 -0.723 0.000 1.248 264 D CA -0.345 53.375 54.000 -0.466 0.000 0.903 264 D CB 1.854 42.527 40.800 -0.211 0.000 1.544 264 D HN 0.892 nan 8.370 nan 0.000 0.543 265 E N 2.228 122.160 120.200 -0.446 0.000 2.150 265 E HA -0.186 4.164 4.350 0.000 0.000 0.193 265 E C 1.443 177.941 176.600 -0.171 0.000 0.985 265 E CA 0.920 57.165 56.400 -0.257 0.000 0.814 265 E CB 0.240 29.944 29.700 0.007 0.000 0.752 265 E HN 0.445 nan 8.360 nan 0.000 0.466 266 N N 0.191 118.805 118.700 -0.144 0.000 2.216 266 N HA -0.088 4.652 4.740 0.000 0.000 0.183 266 N C 1.587 177.030 175.510 -0.113 0.000 1.017 266 N CA 0.914 53.906 53.050 -0.096 0.000 0.861 266 N CB 0.053 38.499 38.487 -0.068 0.000 0.986 266 N HN 0.104 nan 8.380 nan 0.000 0.428 267 I N -0.669 119.805 120.570 -0.161 0.000 2.353 267 I HA -0.152 4.018 4.170 0.000 0.000 0.248 267 I C 2.329 178.349 176.117 -0.162 0.000 1.119 267 I CA 0.504 61.712 61.300 -0.153 0.000 1.417 267 I CB -0.363 37.538 38.000 -0.165 0.000 1.078 267 I HN 0.214 nan 8.210 nan 0.000 0.421 268 S N -0.154 115.406 115.700 -0.233 0.000 2.353 268 S HA -0.140 4.330 4.470 0.000 0.000 0.222 268 S C 1.009 175.575 174.600 -0.058 0.000 1.035 268 S CA 1.065 59.178 58.200 -0.145 0.000 1.025 268 S CB -0.060 63.047 63.200 -0.154 0.000 0.902 268 S HN 0.484 nan 8.310 nan 0.000 0.440 269 C N 3.171 122.440 119.300 -0.051 0.000 2.816 269 C HA 0.534 4.995 4.460 0.000 0.000 0.255 269 C C -2.519 172.452 174.990 -0.032 0.000 1.141 269 C CA -1.676 57.328 59.018 -0.024 0.000 1.554 269 C CB 0.074 27.815 27.740 0.002 0.000 1.778 269 C HN 0.453 nan 8.230 nan 0.000 0.429 270 P HA 0.328 nan 4.420 nan 0.000 0.272 270 P C 0.365 177.651 177.300 -0.023 0.000 1.223 270 P CA 0.411 63.491 63.100 -0.034 0.000 0.784 270 P CB 0.700 32.377 31.700 -0.037 0.000 0.923 271 T N 0.000 114.542 114.554 -0.020 0.000 3.816 271 T HA 0.000 4.350 4.350 0.000 0.000 0.228 271 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 271 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658