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 3d03_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 0.000 176.084 176.300 -0.361 0.000 1.140 1 M CA 0.000 55.044 55.300 -0.426 0.000 0.988 1 M CB 0.000 32.175 32.600 -0.708 0.000 1.302 2 L N 5.751 126.783 121.223 -0.318 0.000 2.404 2 L HA 0.736 5.076 4.340 0.000 0.000 0.272 2 L C -2.179 174.544 176.870 -0.245 0.000 0.980 2 L CA -0.345 54.354 54.840 -0.235 0.000 0.836 2 L CB 1.739 43.731 42.059 -0.112 0.000 1.238 2 L HN 0.689 nan 8.230 nan 0.000 0.408 3 L N 4.517 125.598 121.223 -0.237 0.000 2.329 3 L HA 0.847 5.187 4.340 0.000 0.000 0.279 3 L C 0.001 176.773 176.870 -0.165 0.000 1.014 3 L CA -0.580 54.178 54.840 -0.137 0.000 0.814 3 L CB 1.652 43.718 42.059 0.012 0.000 1.257 3 L HN 0.748 nan 8.230 nan 0.000 0.424 4 A N 1.949 124.659 122.820 -0.184 0.000 2.292 4 A HA 0.594 4.914 4.320 0.000 0.000 0.319 4 A C -1.129 176.426 177.584 -0.048 0.000 1.206 4 A CA -0.253 51.657 52.037 -0.212 0.000 0.835 4 A CB 0.145 18.957 19.000 -0.314 0.000 1.164 4 A HN 0.725 nan 8.150 nan 0.000 0.505 5 H N 2.948 121.923 119.070 -0.157 0.000 2.800 5 H HA 0.601 5.157 4.556 0.000 0.000 0.322 5 H C -0.798 174.502 175.328 -0.047 0.000 0.979 5 H CA -1.143 54.886 56.048 -0.031 0.000 1.277 5 H CB 0.513 30.348 29.762 0.122 0.000 1.484 5 H HN 0.689 nan 8.280 nan 0.000 0.512 6 I N 1.161 121.816 120.570 0.143 0.000 2.910 6 I HA 0.781 4.951 4.170 0.000 0.000 0.310 6 I C -0.639 175.508 176.117 0.049 0.000 1.043 6 I CA -0.957 60.342 61.300 -0.001 0.000 1.053 6 I CB 2.255 40.252 38.000 -0.005 0.000 1.242 6 I HN 0.444 nan 8.210 nan 0.000 0.452 7 S N 1.050 116.731 115.700 -0.031 0.000 2.550 7 S HA 0.392 4.862 4.470 0.000 0.000 0.270 7 S C -1.351 173.202 174.600 -0.079 0.000 1.145 7 S CA -0.374 57.825 58.200 -0.002 0.000 0.852 7 S CB 1.091 64.270 63.200 -0.035 0.000 1.119 7 S HN 0.928 nan 8.310 nan 0.000 0.465 8 D N 1.259 121.631 120.400 -0.048 0.000 2.746 8 D HA -0.140 4.500 4.640 0.000 0.000 0.241 8 D C 1.139 177.420 176.300 -0.031 0.000 1.140 8 D CA 1.233 55.180 54.000 -0.088 0.000 0.707 8 D CB -1.221 39.340 40.800 -0.398 0.000 1.034 8 D HN 0.618 nan 8.370 nan 0.000 0.423 9 T N -3.657 110.820 114.554 -0.128 0.000 2.821 9 T HA -0.249 4.101 4.350 0.000 0.000 0.267 9 T C 0.991 175.518 174.700 -0.288 0.000 1.046 9 T CA 1.205 63.124 62.100 -0.302 0.000 1.139 9 T CB -0.128 68.440 68.868 -0.500 0.000 0.871 9 T HN 0.603 nan 8.240 nan 0.000 0.454 10 H N 0.907 119.834 119.070 -0.238 0.000 2.692 10 H HA -0.120 4.436 4.556 0.000 0.000 0.316 10 H C -0.736 174.458 175.328 -0.223 0.000 1.176 10 H CA 0.475 56.411 56.048 -0.187 0.000 1.142 10 H CB -2.239 27.457 29.762 -0.110 0.000 1.475 10 H HN 0.434 nan 8.280 nan 0.000 0.423 11 F N 0.688 120.577 119.950 -0.101 0.000 2.602 11 F HA 0.034 4.561 4.527 0.000 0.000 0.367 11 F C 1.619 177.330 175.800 -0.149 0.000 1.126 11 F CA 0.835 58.758 58.000 -0.128 0.000 1.321 11 F CB 0.448 39.351 39.000 -0.162 0.000 1.094 11 F HN 0.035 nan 8.300 nan 0.000 0.594 12 R N 0.752 121.302 120.500 0.082 0.000 2.875 12 R HA 0.460 4.800 4.340 0.000 0.000 0.251 12 R C -0.181 176.113 176.300 -0.009 0.000 1.123 12 R CA -0.784 55.313 56.100 -0.005 0.000 1.064 12 R CB 1.375 31.643 30.300 -0.052 0.000 1.205 12 R HN 0.717 nan 8.270 nan 0.000 0.503 13 S N 0.106 115.785 115.700 -0.034 0.000 2.608 13 S HA 0.205 4.675 4.470 0.000 0.000 0.261 13 S C 0.416 175.002 174.600 -0.024 0.000 1.314 13 S CA -0.629 57.547 58.200 -0.040 0.000 0.992 13 S CB 0.812 63.990 63.200 -0.036 0.000 0.935 13 S HN 0.497 nan 8.310 nan 0.000 0.564 14 R N -0.004 120.480 120.500 -0.026 0.000 2.538 14 R HA 0.352 4.692 4.340 0.000 0.000 0.282 14 R C 1.477 177.773 176.300 -0.007 0.000 1.009 14 R CA 1.263 57.353 56.100 -0.016 0.000 1.063 14 R CB -0.712 29.578 30.300 -0.018 0.000 0.945 14 R HN 1.275 nan 8.270 nan 0.000 0.414 15 G N 2.617 111.416 108.800 -0.001 0.000 2.166 15 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 15 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 15 G C -0.303 174.597 174.900 0.001 0.000 0.986 15 G CA 0.406 45.508 45.100 0.002 0.000 0.683 15 G HN 0.580 nan 8.290 nan 0.000 0.527 16 E N 0.078 120.274 120.200 -0.007 0.000 2.202 16 E HA 0.576 4.926 4.350 0.000 0.000 0.272 16 E C 0.216 176.796 176.600 -0.033 0.000 0.951 16 E CA -0.498 55.894 56.400 -0.014 0.000 0.813 16 E CB 1.399 31.088 29.700 -0.019 0.000 1.151 16 E HN 0.406 nan 8.360 nan 0.000 0.398 17 K N 1.163 121.535 120.400 -0.046 0.000 2.203 17 K HA 0.405 4.725 4.320 0.000 0.000 0.251 17 K C -0.035 176.449 176.600 -0.194 0.000 0.944 17 K CA -0.885 55.342 56.287 -0.100 0.000 0.829 17 K CB 1.889 34.354 32.500 -0.057 0.000 1.125 17 K HN 0.300 nan 8.250 nan 0.000 0.430 18 L N 4.630 125.639 121.223 -0.357 0.000 2.534 18 L HA -0.074 4.266 4.340 0.000 0.000 0.271 18 L C -0.368 176.074 176.870 -0.714 0.000 1.178 18 L CA 0.542 54.986 54.840 -0.661 0.000 0.907 18 L CB -0.285 41.186 42.059 -0.980 0.000 1.164 18 L HN 0.771 nan 8.230 nan 0.000 0.482 19 Y N 2.486 122.628 120.300 -0.264 0.000 4.705 19 Y HA -0.280 4.271 4.550 0.000 0.000 0.226 19 Y C 1.457 177.386 175.900 0.049 0.000 1.039 19 Y CA 0.995 59.010 58.100 -0.142 0.000 1.968 19 Y CB -2.338 35.999 38.460 -0.205 0.000 1.614 19 Y HN 0.873 nan 8.280 nan 0.000 0.619 20 G N -1.171 107.684 108.800 0.091 0.000 2.195 20 G HA2 -0.340 3.620 3.960 0.000 0.000 0.246 20 G HA3 -0.340 3.620 3.960 0.000 0.000 0.246 20 G C 0.513 175.552 174.900 0.233 0.000 0.984 20 G CA 0.415 45.612 45.100 0.163 0.000 0.633 20 G HN 1.100 nan 8.290 nan 0.000 0.525 21 F N -1.080 118.896 119.950 0.043 0.000 2.912 21 F HA 0.589 5.116 4.527 0.001 0.000 0.357 21 F C 0.409 176.223 175.800 0.022 0.000 1.003 21 F CA -1.016 57.010 58.000 0.044 0.000 1.132 21 F CB 0.374 39.420 39.000 0.076 0.000 1.055 21 F HN 0.068 nan 8.300 nan 0.000 0.572 22 I N 3.205 123.471 120.570 -0.506 0.000 2.304 22 I HA 0.168 4.338 4.170 0.000 0.000 0.291 22 I C -0.304 175.671 176.117 -0.237 0.000 1.018 22 I CA -0.406 60.672 61.300 -0.370 0.000 1.260 22 I CB 0.687 38.349 38.000 -0.563 0.000 1.390 22 I HN 0.019 nan 8.210 nan 0.000 0.475 23 D N 6.803 127.140 120.400 -0.105 0.000 2.608 23 D HA 0.054 4.694 4.640 0.000 0.000 0.224 23 D C 1.315 177.569 176.300 -0.076 0.000 1.123 23 D CA -0.119 53.840 54.000 -0.068 0.000 1.030 23 D CB 0.723 41.516 40.800 -0.012 0.000 1.093 23 D HN 0.437 nan 8.370 nan 0.000 0.497 24 V N 1.251 121.084 119.914 -0.135 0.000 2.407 24 V HA -0.209 3.911 4.120 0.000 0.000 0.248 24 V C 1.783 177.818 176.094 -0.098 0.000 1.055 24 V CA 1.094 63.303 62.300 -0.151 0.000 1.049 24 V CB -0.480 31.210 31.823 -0.222 0.000 0.662 24 V HN 0.212 nan 8.190 nan 0.000 0.455 25 N N 1.842 120.540 118.700 -0.003 0.000 2.084 25 N HA -0.046 4.694 4.740 0.000 0.000 0.190 25 N C 1.996 177.571 175.510 0.109 0.000 1.030 25 N CA 2.187 55.319 53.050 0.137 0.000 0.849 25 N CB -0.806 37.761 38.487 0.134 0.000 1.012 25 N HN 0.623 nan 8.380 nan 0.000 0.423 26 A N 0.856 123.707 122.820 0.052 0.000 1.902 26 A HA 0.065 4.385 4.320 0.000 0.000 0.217 26 A C 2.341 179.953 177.584 0.046 0.000 1.181 26 A CA 1.905 53.972 52.037 0.049 0.000 0.623 26 A CB -0.874 18.146 19.000 0.033 0.000 0.818 26 A HN 0.318 nan 8.150 nan 0.000 0.443 27 A N 0.393 123.224 122.820 0.019 0.000 1.902 27 A HA -0.227 4.093 4.320 0.000 0.000 0.217 27 A C 1.884 179.474 177.584 0.010 0.000 1.181 27 A CA 1.828 53.875 52.037 0.017 0.000 0.623 27 A CB -0.888 18.107 19.000 -0.008 0.000 0.818 27 A HN 0.703 nan 8.150 nan 0.000 0.443 28 N N 0.108 118.791 118.700 -0.028 0.000 2.166 28 N HA -0.051 4.689 4.740 0.000 0.000 0.186 28 N C 1.869 177.444 175.510 0.108 0.000 1.019 28 N CA 1.130 54.171 53.050 -0.015 0.000 0.856 28 N CB -0.258 38.101 38.487 -0.214 0.000 0.993 28 N HN 0.500 nan 8.380 nan 0.000 0.426 29 A N 0.860 123.760 122.820 0.134 0.000 1.933 29 A HA -0.202 4.118 4.320 0.000 0.000 0.218 29 A C 1.941 179.578 177.584 0.088 0.000 1.175 29 A CA 1.422 53.528 52.037 0.116 0.000 0.628 29 A CB -0.426 18.631 19.000 0.096 0.000 0.814 29 A HN 0.242 nan 8.150 nan 0.000 0.444 30 D N 0.127 120.578 120.400 0.085 0.000 2.078 30 D HA -0.135 4.505 4.640 0.000 0.000 0.193 30 D C 2.032 178.389 176.300 0.095 0.000 0.990 30 D CA 1.804 55.865 54.000 0.102 0.000 0.827 30 D CB -0.351 40.531 40.800 0.137 0.000 0.975 30 D HN 0.151 nan 8.370 nan 0.000 0.451 31 V N 0.642 120.598 119.914 0.071 0.000 2.250 31 V HA -0.291 3.829 4.120 0.000 0.000 0.250 31 V C 2.878 179.009 176.094 0.062 0.000 1.060 31 V CA 1.681 64.012 62.300 0.051 0.000 1.030 31 V CB -0.676 31.160 31.823 0.021 0.000 0.643 31 V HN 0.115 nan 8.190 nan 0.000 0.445 32 V N -0.451 119.510 119.914 0.079 0.000 2.287 32 V HA -0.290 3.830 4.120 0.000 0.000 0.248 32 V C 2.567 178.716 176.094 0.091 0.000 1.053 32 V CA 2.527 64.881 62.300 0.090 0.000 1.027 32 V CB -0.722 31.162 31.823 0.102 0.000 0.646 32 V HN 0.561 nan 8.190 nan 0.000 0.447 33 S N -1.180 114.568 115.700 0.081 0.000 2.382 33 S HA -0.238 4.233 4.470 0.000 0.000 0.228 33 S C 1.977 176.627 174.600 0.083 0.000 1.027 33 S CA 1.381 59.626 58.200 0.074 0.000 0.991 33 S CB -0.264 62.973 63.200 0.060 0.000 0.823 33 S HN 0.649 nan 8.310 nan 0.000 0.469 34 Q N 0.504 120.357 119.800 0.089 0.000 2.061 34 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 34 Q C 2.174 178.219 176.000 0.075 0.000 0.984 34 Q CA 1.226 57.084 55.803 0.091 0.000 0.846 34 Q CB -0.363 28.431 28.738 0.093 0.000 0.902 34 Q HN 0.488 nan 8.270 nan 0.000 0.421 35 L N 0.391 121.650 121.223 0.060 0.000 2.056 35 L HA -0.202 4.138 4.340 0.000 0.000 0.207 35 L C 1.881 178.882 176.870 0.217 0.000 1.078 35 L CA 1.186 56.049 54.840 0.038 0.000 0.749 35 L CB -0.555 41.489 42.059 -0.026 0.000 0.901 35 L HN 0.312 nan 8.230 nan 0.000 0.433 36 N N -0.123 118.720 118.700 0.240 0.000 2.272 36 N HA -0.158 4.582 4.740 0.000 0.000 0.185 36 N C 1.576 177.155 175.510 0.114 0.000 1.014 36 N CA 0.914 54.077 53.050 0.189 0.000 0.870 36 N CB -0.064 38.472 38.487 0.082 0.000 0.975 36 N HN 0.331 nan 8.380 nan 0.000 0.433 37 A N 0.602 123.482 122.820 0.099 0.000 2.238 37 A HA 0.183 4.503 4.320 0.000 0.000 0.210 37 A C 0.678 178.307 177.584 0.075 0.000 1.179 37 A CA -0.263 51.815 52.037 0.070 0.000 0.827 37 A CB 0.039 19.074 19.000 0.058 0.000 0.856 37 A HN 0.110 nan 8.150 nan 0.000 0.488 38 L N 0.477 121.754 121.223 0.091 0.000 2.593 38 L HA -0.046 4.294 4.340 0.000 0.000 0.287 38 L C 1.737 178.652 176.870 0.075 0.000 1.243 38 L CA -0.154 54.730 54.840 0.073 0.000 0.890 38 L CB 0.264 42.343 42.059 0.034 0.000 1.134 38 L HN 0.403 nan 8.230 nan 0.000 0.502 39 R N 1.711 122.250 120.500 0.065 0.000 2.062 39 R HA -0.027 4.313 4.340 0.000 0.000 0.226 39 R C -0.002 176.331 176.300 0.055 0.000 1.125 39 R CA 0.870 57.002 56.100 0.054 0.000 0.966 39 R CB 0.107 30.435 30.300 0.047 0.000 0.861 39 R HN 0.652 nan 8.270 nan 0.000 0.433 40 E N 2.075 122.309 120.200 0.057 0.000 2.001 40 E HA 0.139 4.490 4.350 0.000 0.000 0.279 40 E C -0.720 175.914 176.600 0.058 0.000 1.045 40 E CA -0.151 56.281 56.400 0.053 0.000 0.833 40 E CB 0.892 30.624 29.700 0.052 0.000 1.077 40 E HN 0.089 nan 8.360 nan 0.000 0.397 41 R N 3.838 124.389 120.500 0.086 0.000 2.308 41 R HA 0.245 4.585 4.340 0.000 0.000 0.305 41 R C -2.190 174.183 176.300 0.122 0.000 1.053 41 R CA -1.863 54.331 56.100 0.158 0.000 0.957 41 R CB 0.114 30.548 30.300 0.224 0.000 1.022 41 R HN 0.304 nan 8.270 nan 0.000 0.461 42 P HA -0.013 nan 4.420 nan 0.000 0.270 42 P C -0.162 177.199 177.300 0.101 0.000 1.223 42 P CA -0.188 62.873 63.100 -0.065 0.000 0.785 42 P CB 0.650 32.163 31.700 -0.312 0.000 0.923 43 D N -0.459 119.986 120.400 0.075 0.000 2.234 43 D HA 0.137 4.777 4.640 0.000 0.000 0.205 43 D C 0.603 177.046 176.300 0.238 0.000 0.962 43 D CA 1.087 55.206 54.000 0.198 0.000 0.855 43 D CB 0.308 41.264 40.800 0.259 0.000 0.951 43 D HN 0.429 nan 8.370 nan 0.000 0.500 44 A N -0.324 122.570 122.820 0.124 0.000 2.601 44 A HA 0.515 4.835 4.320 0.000 0.000 0.291 44 A C -1.540 176.011 177.584 -0.055 0.000 1.075 44 A CA -0.597 51.505 52.037 0.108 0.000 0.671 44 A CB 1.458 20.647 19.000 0.315 0.000 1.277 44 A HN -0.116 nan 8.150 nan 0.000 0.417 45 V N 0.950 120.820 119.914 -0.073 0.000 2.448 45 V HA 0.531 4.651 4.120 0.000 0.000 0.295 45 V C -0.380 175.692 176.094 -0.037 0.000 1.025 45 V CA -0.582 61.654 62.300 -0.106 0.000 0.859 45 V CB 1.520 33.256 31.823 -0.146 0.000 0.988 45 V HN 0.729 nan 8.190 nan 0.000 0.431 46 V N 5.521 125.428 119.914 -0.013 0.000 2.439 46 V HA 0.470 4.590 4.120 0.000 0.000 0.282 46 V C -0.168 175.987 176.094 0.102 0.000 1.039 46 V CA -0.500 61.777 62.300 -0.039 0.000 0.913 46 V CB 1.849 33.471 31.823 -0.334 0.000 0.983 46 V HN 0.618 nan 8.190 nan 0.000 0.460 47 V N 4.007 123.988 119.914 0.111 0.000 2.349 47 V HA 0.287 4.407 4.120 0.000 0.000 0.284 47 V C 0.538 176.786 176.094 0.255 0.000 1.014 47 V CA -0.312 62.102 62.300 0.191 0.000 0.826 47 V CB 1.571 33.480 31.823 0.144 0.000 1.009 47 V HN 0.973 nan 8.190 nan 0.000 0.431 48 S N 2.614 118.530 115.700 0.360 0.000 2.849 48 S HA 0.635 5.105 4.470 0.000 0.000 0.244 48 S C 0.650 175.467 174.600 0.361 0.000 1.297 48 S CA 0.087 58.534 58.200 0.412 0.000 1.241 48 S CB -0.035 63.541 63.200 0.627 0.000 0.958 48 S HN 1.839 nan 8.310 nan 0.000 0.489 49 G N 0.780 109.720 108.800 0.233 0.000 2.555 49 G HA2 0.151 4.111 3.960 0.000 0.000 0.686 49 G HA3 0.151 4.111 3.960 0.000 0.000 0.686 49 G C -0.800 174.047 174.900 -0.087 0.000 1.275 49 G CA -0.497 44.624 45.100 0.035 0.000 0.871 49 G HN 0.370 nan 8.290 nan 0.000 0.603 50 D N -0.576 119.652 120.400 -0.286 0.000 2.735 50 D HA -0.153 4.487 4.640 0.000 0.000 0.235 50 D C 1.737 177.894 176.300 -0.238 0.000 1.175 50 D CA 1.034 54.859 54.000 -0.292 0.000 0.683 50 D CB -0.492 40.046 40.800 -0.436 0.000 1.008 50 D HN 0.548 nan 8.370 nan 0.000 0.416 51 I N -0.936 119.637 120.570 0.005 0.000 2.252 51 I HA -0.129 4.041 4.170 0.000 0.000 0.245 51 I C 1.691 177.805 176.117 -0.005 0.000 1.102 51 I CA 1.205 62.556 61.300 0.085 0.000 1.385 51 I CB -0.910 37.226 38.000 0.227 0.000 1.064 51 I HN 0.226 nan 8.210 nan 0.000 0.414 52 V N -1.797 118.024 119.914 -0.156 0.000 3.096 52 V HA 0.477 4.597 4.120 0.000 0.000 0.319 52 V C 0.892 176.881 176.094 -0.174 0.000 1.103 52 V CA -0.707 61.459 62.300 -0.223 0.000 1.016 52 V CB 1.773 33.261 31.823 -0.559 0.000 1.090 52 V HN 0.046 nan 8.190 nan 0.000 0.449 53 N N 0.319 118.984 118.700 -0.059 0.000 2.290 53 N HA 0.033 4.773 4.740 0.000 0.000 0.179 53 N C 1.056 176.721 175.510 0.257 0.000 1.016 53 N CA 1.914 55.044 53.050 0.133 0.000 0.871 53 N CB 0.060 38.617 38.487 0.116 0.000 0.987 53 N HN 0.812 nan 8.380 nan 0.000 0.431 54 C N -1.228 118.132 119.300 0.100 0.000 3.491 54 C HA 0.553 5.013 4.460 0.000 0.000 0.298 54 C C 1.081 176.115 174.990 0.073 0.000 1.424 54 C CA -0.120 58.955 59.018 0.094 0.000 1.772 54 C CB -0.340 27.435 27.740 0.059 0.000 2.447 54 C HN 0.581 nan 8.230 nan 0.000 0.670 55 G N 2.113 110.948 108.800 0.058 0.000 2.221 55 G HA2 -0.238 3.722 3.960 0.000 0.000 0.265 55 G HA3 -0.238 3.722 3.960 0.000 0.000 0.265 55 G C -0.137 174.869 174.900 0.177 0.000 1.041 55 G CA -0.105 45.088 45.100 0.156 0.000 0.807 55 G HN 0.634 nan 8.290 nan 0.000 0.502 56 R N -0.399 120.139 120.500 0.064 0.000 2.428 56 R HA 0.394 4.734 4.340 0.000 0.000 0.294 56 R C -1.331 175.016 176.300 0.080 0.000 1.000 56 R CA -1.914 54.225 56.100 0.066 0.000 0.960 56 R CB 1.260 31.566 30.300 0.011 0.000 1.076 56 R HN -0.013 nan 8.270 nan 0.000 0.475 57 P HA -0.250 nan 4.420 nan 0.000 0.216 57 P C 0.633 177.823 177.300 -0.182 0.000 1.154 57 P CA 1.362 64.459 63.100 -0.004 0.000 0.865 57 P CB 0.265 32.026 31.700 0.102 0.000 0.789 58 E N 0.016 120.162 120.200 -0.089 0.000 2.347 58 E HA -0.143 4.207 4.350 0.000 0.000 0.196 58 E C 1.581 178.090 176.600 -0.151 0.000 1.008 58 E CA 0.973 57.311 56.400 -0.102 0.000 0.852 58 E CB -0.841 28.833 29.700 -0.043 0.000 0.783 58 E HN 0.428 nan 8.360 nan 0.000 0.505 59 E N 0.180 120.272 120.200 -0.180 0.000 2.076 59 E HA -0.092 4.258 4.350 0.000 0.000 0.190 59 E C 1.682 178.060 176.600 -0.369 0.000 0.979 59 E CA 0.703 56.962 56.400 -0.235 0.000 0.807 59 E CB -0.256 29.296 29.700 -0.246 0.000 0.761 59 E HN 0.244 nan 8.360 nan 0.000 0.454 60 Y N 1.710 121.785 120.300 -0.374 0.000 2.274 60 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 60 Y C 2.362 177.917 175.900 -0.575 0.000 1.145 60 Y CA 1.265 59.042 58.100 -0.538 0.000 1.203 60 Y CB -0.284 37.698 38.460 -0.797 0.000 0.984 60 Y HN 0.055 nan 8.280 nan 0.000 0.533 61 Q N -0.580 118.956 119.800 -0.440 0.000 2.077 61 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 61 Q C 2.366 178.252 176.000 -0.190 0.000 0.989 61 Q CA 2.228 57.915 55.803 -0.193 0.000 0.853 61 Q CB -0.464 28.213 28.738 -0.103 0.000 0.907 61 Q HN 0.321 nan 8.270 nan 0.000 0.418 62 V N 0.589 120.353 119.914 -0.250 0.000 2.307 62 V HA -0.271 3.849 4.120 0.000 0.000 0.245 62 V C 2.204 177.925 176.094 -0.621 0.000 1.045 62 V CA 1.747 63.856 62.300 -0.317 0.000 1.024 62 V CB -0.999 30.691 31.823 -0.223 0.000 0.651 62 V HN 0.437 nan 8.190 nan 0.000 0.449 63 A N -0.007 122.343 122.820 -0.784 0.000 1.908 63 A HA -0.270 4.050 4.320 0.000 0.000 0.218 63 A C 2.425 179.679 177.584 -0.550 0.000 1.181 63 A CA 2.122 53.495 52.037 -1.107 0.000 0.627 63 A CB -0.603 18.051 19.000 -0.578 0.000 0.818 63 A HN 0.473 nan 8.150 nan 0.000 0.445 64 R N -0.526 119.803 120.500 -0.286 0.000 2.081 64 R HA -0.212 4.128 4.340 0.000 0.000 0.235 64 R C 2.451 178.661 176.300 -0.150 0.000 1.131 64 R CA 1.942 57.956 56.100 -0.143 0.000 0.960 64 R CB -0.350 29.946 30.300 -0.007 0.000 0.856 64 R HN 0.749 nan 8.270 nan 0.000 0.436 65 Q N 0.344 120.042 119.800 -0.170 0.000 2.020 65 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 65 Q C 2.122 178.042 176.000 -0.135 0.000 0.982 65 Q CA 2.013 57.739 55.803 -0.129 0.000 0.838 65 Q CB -0.069 28.598 28.738 -0.119 0.000 0.899 65 Q HN 0.447 nan 8.270 nan 0.000 0.423 66 I N 0.308 120.746 120.570 -0.219 0.000 2.233 66 I HA -0.264 3.906 4.170 0.000 0.000 0.243 66 I C 2.235 178.325 176.117 -0.046 0.000 1.093 66 I CA 0.794 62.026 61.300 -0.114 0.000 1.380 66 I CB -0.201 37.760 38.000 -0.065 0.000 1.067 66 I HN 0.260 nan 8.210 nan 0.000 0.413 67 L N 0.569 121.733 121.223 -0.098 0.000 2.141 67 L HA -0.093 4.247 4.340 0.000 0.000 0.209 67 L C 2.598 179.451 176.870 -0.028 0.000 1.094 67 L CA 1.304 56.137 54.840 -0.012 0.000 0.763 67 L CB -1.061 40.990 42.059 -0.015 0.000 0.908 67 L HN 0.326 nan 8.230 nan 0.000 0.437 68 G N -0.423 108.339 108.800 -0.063 0.000 2.498 68 G HA2 -0.240 3.721 3.960 0.000 0.000 0.219 68 G HA3 -0.240 3.721 3.960 0.000 0.000 0.219 68 G C 1.595 176.473 174.900 -0.036 0.000 1.119 68 G CA 0.985 46.053 45.100 -0.054 0.000 0.766 68 G HN 0.522 nan 8.290 nan 0.000 0.552 69 S N -0.648 115.039 115.700 -0.022 0.000 2.575 69 S HA 0.345 4.816 4.470 0.000 0.000 0.215 69 S C 0.748 175.354 174.600 0.009 0.000 0.966 69 S CA -0.565 57.629 58.200 -0.011 0.000 0.911 69 S CB -0.024 63.173 63.200 -0.006 0.000 0.780 69 S HN 0.141 nan 8.310 nan 0.000 0.514 70 L N 2.883 124.127 121.223 0.035 0.000 2.410 70 L HA 0.235 4.575 4.340 0.000 0.000 0.273 70 L C 0.178 177.062 176.870 0.023 0.000 1.152 70 L CA -0.423 54.475 54.840 0.097 0.000 0.855 70 L CB 0.253 42.406 42.059 0.158 0.000 1.129 70 L HN 0.180 nan 8.230 nan 0.000 0.463 71 N N 3.924 122.566 118.700 -0.097 0.000 2.843 71 N HA 0.164 4.904 4.740 0.000 0.000 0.284 71 N C -1.348 173.774 175.510 -0.645 0.000 1.274 71 N CA 0.191 53.039 53.050 -0.336 0.000 1.045 71 N CB -0.167 38.103 38.487 -0.362 0.000 1.370 71 N HN 0.370 nan 8.380 nan 0.000 0.525 72 Y N -0.814 119.459 120.300 -0.045 0.000 2.571 72 Y HA 0.374 4.924 4.550 0.000 0.000 0.341 72 Y C -2.175 173.670 175.900 -0.091 0.000 1.076 72 Y CA -2.287 55.782 58.100 -0.051 0.000 1.029 72 Y CB 1.074 39.507 38.460 -0.045 0.000 1.308 72 Y HN -0.014 nan 8.280 nan 0.000 0.461 73 P HA 0.175 nan 4.420 nan 0.000 0.266 73 P C -0.969 176.187 177.300 -0.240 0.000 1.195 73 P CA 0.236 63.264 63.100 -0.120 0.000 0.768 73 P CB 0.552 32.184 31.700 -0.115 0.000 0.838 74 L N 3.088 124.077 121.223 -0.390 0.000 2.334 74 L HA 0.460 4.800 4.340 0.000 0.000 0.273 74 L C -0.622 175.801 176.870 -0.745 0.000 1.013 74 L CA -0.881 53.720 54.840 -0.398 0.000 0.816 74 L CB 1.254 43.192 42.059 -0.202 0.000 1.278 74 L HN 0.326 nan 8.230 nan 0.000 0.431 75 Y N 3.043 123.197 120.300 -0.243 0.000 2.338 75 Y HA 0.527 5.077 4.550 0.000 0.000 0.328 75 Y C -0.377 175.329 175.900 -0.324 0.000 0.965 75 Y CA -0.533 57.272 58.100 -0.491 0.000 1.208 75 Y CB 1.371 39.181 38.460 -1.083 0.000 1.132 75 Y HN 0.281 nan 8.280 nan 0.000 0.469 76 L N 5.944 127.149 121.223 -0.030 0.000 2.322 76 L HA 0.707 5.047 4.340 0.000 0.000 0.281 76 L C -0.292 176.766 176.870 0.314 0.000 1.014 76 L CA -0.911 54.024 54.840 0.159 0.000 0.815 76 L CB 1.547 43.690 42.059 0.140 0.000 1.247 76 L HN 0.550 nan 8.230 nan 0.000 0.421 77 I N 0.459 121.231 120.570 0.337 0.000 2.785 77 I HA 0.730 4.901 4.170 0.000 0.000 0.302 77 I C -2.729 173.382 176.117 -0.009 0.000 1.069 77 I CA -2.680 58.723 61.300 0.172 0.000 1.045 77 I CB 2.301 40.419 38.000 0.196 0.000 1.236 77 I HN 0.245 nan 8.210 nan 0.000 0.429 78 P HA 0.405 nan 4.420 nan 0.000 0.278 78 P C -0.340 176.796 177.300 -0.274 0.000 1.258 78 P CA -0.081 62.681 63.100 -0.564 0.000 0.811 78 P CB 1.264 32.433 31.700 -0.886 0.000 1.063 79 G N 0.479 109.068 108.800 -0.351 0.000 3.016 79 G HA2 0.226 4.186 3.960 0.000 0.000 0.270 79 G HA3 0.226 4.186 3.960 0.000 0.000 0.270 79 G C 0.750 175.543 174.900 -0.178 0.000 1.352 79 G CA -0.684 43.981 45.100 -0.724 0.000 1.060 79 G HN 0.531 nan 8.290 nan 0.000 0.538 80 N N -0.872 117.838 118.700 0.018 0.000 2.381 80 N HA -0.141 4.600 4.740 0.000 0.000 0.182 80 N C 1.122 176.704 175.510 0.120 0.000 1.025 80 N CA 1.115 54.273 53.050 0.181 0.000 0.888 80 N CB -0.349 38.333 38.487 0.325 0.000 0.965 80 N HN 0.637 nan 8.380 nan 0.000 0.438 81 H N -0.096 119.003 119.070 0.049 0.000 2.548 81 H HA 0.127 4.683 4.556 0.000 0.000 0.268 81 H C -0.219 175.140 175.328 0.053 0.000 0.975 81 H CA 0.170 56.251 56.048 0.054 0.000 1.195 81 H CB 0.395 30.158 29.762 0.002 0.000 1.397 81 H HN 0.290 nan 8.280 nan 0.000 0.572 82 D N 1.061 121.566 120.400 0.175 0.000 2.329 82 D HA 0.018 4.658 4.640 0.000 0.000 0.246 82 D C 0.025 176.476 176.300 0.251 0.000 1.111 82 D CA 0.046 54.219 54.000 0.288 0.000 0.941 82 D CB 1.621 42.616 40.800 0.324 0.000 1.169 82 D HN 0.191 nan 8.370 nan 0.000 0.441 83 D N 1.054 121.673 120.400 0.366 0.000 2.303 83 D HA 0.076 4.716 4.640 0.000 0.000 0.236 83 D C 0.544 176.930 176.300 0.143 0.000 1.068 83 D CA -0.402 53.722 54.000 0.206 0.000 0.830 83 D CB 1.248 42.175 40.800 0.210 0.000 1.109 83 D HN 0.146 nan 8.370 nan 0.000 0.496 84 K N 2.182 122.620 120.400 0.063 0.000 2.032 84 K HA -0.155 4.165 4.320 0.000 0.000 0.209 84 K C 1.877 178.504 176.600 0.044 0.000 1.048 84 K CA 1.652 57.948 56.287 0.014 0.000 0.927 84 K CB 0.052 32.539 32.500 -0.021 0.000 0.712 84 K HN 0.479 nan 8.250 nan 0.000 0.441 85 A N 1.092 123.927 122.820 0.025 0.000 1.898 85 A HA -0.115 4.205 4.320 0.000 0.000 0.216 85 A C 2.107 179.679 177.584 -0.021 0.000 1.181 85 A CA 1.240 53.281 52.037 0.008 0.000 0.620 85 A CB -0.638 18.366 19.000 0.007 0.000 0.819 85 A HN 0.164 nan 8.150 nan 0.000 0.442 86 L N -2.175 119.014 121.223 -0.056 0.000 2.093 86 L HA -0.139 4.201 4.340 0.000 0.000 0.208 86 L C 2.445 179.048 176.870 -0.446 0.000 1.085 86 L CA 1.308 56.041 54.840 -0.178 0.000 0.755 86 L CB -0.593 41.337 42.059 -0.215 0.000 0.904 86 L HN 0.455 nan 8.230 nan 0.000 0.435 87 F N 0.529 120.119 119.950 -0.599 0.000 2.091 87 F HA -0.310 4.217 4.527 0.000 0.000 0.299 87 F C 2.261 177.948 175.800 -0.187 0.000 1.103 87 F CA 1.670 59.425 58.000 -0.409 0.000 1.228 87 F CB -0.119 38.811 39.000 -0.117 0.000 0.984 87 F HN -0.083 nan 8.300 nan 0.000 0.477 88 L N 0.650 121.941 121.223 0.113 0.000 2.027 88 L HA -0.183 4.157 4.340 0.000 0.000 0.206 88 L C 2.418 179.246 176.870 -0.070 0.000 1.074 88 L CA 2.056 56.922 54.840 0.044 0.000 0.745 88 L CB -1.179 40.903 42.059 0.037 0.000 0.898 88 L HN 0.313 nan 8.230 nan 0.000 0.433 89 E N -1.501 118.632 120.200 -0.112 0.000 2.049 89 E HA -0.296 4.054 4.350 0.000 0.000 0.198 89 E C 2.023 178.448 176.600 -0.292 0.000 1.007 89 E CA 2.069 58.337 56.400 -0.220 0.000 0.809 89 E CB -0.253 29.282 29.700 -0.275 0.000 0.749 89 E HN 0.599 nan 8.360 nan 0.000 0.450 90 Y N -0.806 119.359 120.300 -0.226 0.000 2.503 90 Y HA 0.136 4.686 4.550 0.000 0.000 0.278 90 Y C 1.742 177.523 175.900 -0.199 0.000 1.111 90 Y CA 0.372 58.360 58.100 -0.187 0.000 1.270 90 Y CB 0.555 38.920 38.460 -0.158 0.000 1.063 90 Y HN 0.042 nan 8.280 nan 0.000 0.548 91 L N -0.883 120.255 121.223 -0.142 0.000 2.672 91 L HA 0.061 4.401 4.340 0.000 0.000 0.236 91 L C 2.234 179.012 176.870 -0.153 0.000 1.092 91 L CA 0.101 54.811 54.840 -0.216 0.000 0.887 91 L CB -0.169 41.589 42.059 -0.500 0.000 1.168 91 L HN 0.054 nan 8.230 nan 0.000 0.502 92 Q N 1.938 121.676 119.800 -0.103 0.000 2.112 92 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 92 Q C -0.665 175.297 176.000 -0.064 0.000 0.987 92 Q CA 2.011 57.781 55.803 -0.055 0.000 0.858 92 Q CB -0.994 27.724 28.738 -0.033 0.000 0.905 92 Q HN 0.289 nan 8.270 nan 0.000 0.420 93 P HA -0.105 nan 4.420 nan 0.000 0.221 93 P C 1.031 178.286 177.300 -0.075 0.000 1.145 93 P CA 1.074 64.132 63.100 -0.070 0.000 0.795 93 P CB -0.153 31.503 31.700 -0.073 0.000 0.775 94 L N -2.842 118.328 121.223 -0.089 0.000 2.375 94 L HA 0.084 4.424 4.340 0.000 0.000 0.215 94 L C 0.919 177.715 176.870 -0.122 0.000 1.108 94 L CA 0.334 55.113 54.840 -0.101 0.000 0.830 94 L CB 0.037 42.032 42.059 -0.106 0.000 0.959 94 L HN -0.002 nan 8.230 nan 0.000 0.457 95 C N 0.673 119.912 119.300 -0.102 0.000 3.287 95 C HA 0.362 4.822 4.460 0.000 0.000 0.260 95 C C -1.643 173.324 174.990 -0.039 0.000 1.133 95 C CA -1.218 57.741 59.018 -0.098 0.000 1.402 95 C CB 0.248 27.943 27.740 -0.075 0.000 1.832 95 C HN 0.041 nan 8.230 nan 0.000 0.509 96 P HA -0.084 nan 4.420 nan 0.000 0.222 96 P C 1.157 178.466 177.300 0.014 0.000 1.147 96 P CA 1.270 64.362 63.100 -0.013 0.000 0.790 96 P CB 0.168 31.857 31.700 -0.017 0.000 0.780 97 Q N -0.764 119.059 119.800 0.040 0.000 2.437 97 Q HA -0.013 4.327 4.340 0.000 0.000 0.210 97 Q C 1.819 177.847 176.000 0.047 0.000 0.972 97 Q CA 0.769 56.612 55.803 0.065 0.000 0.903 97 Q CB -1.135 27.677 28.738 0.125 0.000 0.967 97 Q HN 0.296 nan 8.270 nan 0.000 0.486 98 L N -0.720 120.529 121.223 0.043 0.000 2.265 98 L HA -0.066 4.274 4.340 0.000 0.000 0.215 98 L C 1.328 178.208 176.870 0.016 0.000 1.117 98 L CA 0.614 55.480 54.840 0.045 0.000 0.782 98 L CB -0.951 41.169 42.059 0.101 0.000 0.914 98 L HN 0.453 nan 8.230 nan 0.000 0.441 99 G N 0.063 108.869 108.800 0.010 0.000 2.539 99 G HA2 -0.344 3.616 3.960 0.000 0.000 0.256 99 G HA3 -0.344 3.616 3.960 0.000 0.000 0.256 99 G C 0.451 175.348 174.900 -0.005 0.000 1.233 99 G CA 0.171 45.270 45.100 -0.001 0.000 0.936 99 G HN 0.384 nan 8.290 nan 0.000 0.571 100 S N -1.033 114.661 115.700 -0.011 0.000 2.787 100 S HA 0.399 4.869 4.470 0.000 0.000 0.255 100 S C -0.185 174.406 174.600 -0.014 0.000 1.051 100 S CA 1.012 59.205 58.200 -0.013 0.000 1.124 100 S CB 0.956 64.147 63.200 -0.015 0.000 1.104 100 S HN 0.877 nan 8.310 nan 0.000 0.623 101 D N 2.084 122.473 120.400 -0.018 0.000 2.427 101 D HA 0.656 5.296 4.640 0.000 0.000 0.226 101 D C 1.134 177.421 176.300 -0.022 0.000 1.076 101 D CA -0.186 53.802 54.000 -0.020 0.000 0.849 101 D CB 1.462 42.247 40.800 -0.025 0.000 1.052 101 D HN 0.121 nan 8.370 nan 0.000 0.515 102 A N 4.240 127.052 122.820 -0.015 0.000 1.986 102 A HA -0.234 4.086 4.320 0.000 0.000 0.220 102 A C 1.619 179.187 177.584 -0.028 0.000 1.171 102 A CA 1.455 53.484 52.037 -0.013 0.000 0.640 102 A CB -0.430 18.567 19.000 -0.005 0.000 0.811 102 A HN 0.727 nan 8.150 nan 0.000 0.451 103 N N -0.371 118.314 118.700 -0.025 0.000 2.398 103 N HA 0.034 4.774 4.740 0.000 0.000 0.188 103 N C -0.247 175.240 175.510 -0.038 0.000 1.122 103 N CA 0.117 53.152 53.050 -0.024 0.000 0.866 103 N CB 0.214 38.696 38.487 -0.009 0.000 0.970 103 N HN 0.342 nan 8.380 nan 0.000 0.462 104 N N 0.785 119.451 118.700 -0.058 0.000 2.610 104 N HA 0.174 4.914 4.740 0.000 0.000 0.307 104 N C -1.050 174.376 175.510 -0.139 0.000 1.813 104 N CA -0.014 52.979 53.050 -0.096 0.000 0.901 104 N CB 0.676 39.114 38.487 -0.081 0.000 1.354 104 N HN 0.125 nan 8.380 nan 0.000 0.491 105 M N 1.730 121.254 119.600 -0.127 0.000 2.143 105 M HA 0.275 4.756 4.480 0.000 0.000 0.348 105 M C 0.289 176.474 176.300 -0.191 0.000 1.375 105 M CA 0.277 55.502 55.300 -0.126 0.000 1.124 105 M CB 0.476 33.023 32.600 -0.087 0.000 1.669 105 M HN 0.144 nan 8.290 nan 0.000 0.469 106 R N 2.786 123.128 120.500 -0.263 0.000 2.728 106 R HA 0.820 5.160 4.340 0.000 0.000 0.274 106 R C -1.666 174.438 176.300 -0.326 0.000 1.032 106 R CA -1.118 54.742 56.100 -0.399 0.000 0.866 106 R CB 1.081 30.833 30.300 -0.914 0.000 1.263 106 R HN 0.885 nan 8.270 nan 0.000 0.475 107 C N -0.908 118.325 119.300 -0.112 0.000 3.292 107 C HA 0.939 5.399 4.460 0.000 0.000 0.338 107 C C -1.091 174.222 174.990 0.539 0.000 1.323 107 C CA -0.269 58.867 59.018 0.197 0.000 1.232 107 C CB 1.326 29.173 27.740 0.179 0.000 1.517 107 C HN 1.215 nan 8.230 nan 0.000 0.470 108 A N 1.032 124.171 122.820 0.532 0.000 2.365 108 A HA 0.890 5.210 4.320 0.000 0.000 0.318 108 A C -1.075 176.656 177.584 0.246 0.000 1.091 108 A CA -0.545 51.732 52.037 0.399 0.000 0.763 108 A CB 1.459 20.624 19.000 0.275 0.000 1.248 108 A HN 1.717 nan 8.150 nan 0.000 0.442 109 V N 2.004 122.030 119.914 0.186 0.000 2.487 109 V HA 0.371 4.491 4.120 0.000 0.000 0.298 109 V C -0.394 175.754 176.094 0.089 0.000 1.028 109 V CA -0.360 62.012 62.300 0.119 0.000 0.860 109 V CB 1.779 33.653 31.823 0.084 0.000 0.991 109 V HN 0.995 nan 8.190 nan 0.000 0.427 110 D N 1.558 121.973 120.400 0.025 0.000 2.431 110 D HA 0.067 4.707 4.640 0.000 0.000 0.213 110 D C 0.641 176.890 176.300 -0.086 0.000 1.130 110 D CA 0.035 54.033 54.000 -0.002 0.000 0.834 110 D CB 0.745 41.541 40.800 -0.005 0.000 0.985 110 D HN 0.558 nan 8.370 nan 0.000 0.504 111 D N 0.128 120.375 120.400 -0.254 0.000 2.221 111 D HA -0.088 4.552 4.640 0.000 0.000 0.204 111 D C 0.571 176.528 176.300 -0.573 0.000 0.982 111 D CA 0.998 54.668 54.000 -0.550 0.000 0.857 111 D CB 0.164 40.345 40.800 -1.032 0.000 0.934 111 D HN 0.238 nan 8.370 nan 0.000 0.475 112 F N -1.089 118.908 119.950 0.079 0.000 2.671 112 F HA 0.568 5.095 4.527 0.000 0.000 0.373 112 F C 1.471 177.315 175.800 0.073 0.000 1.122 112 F CA -1.198 56.846 58.000 0.074 0.000 1.082 112 F CB 0.371 39.422 39.000 0.084 0.000 1.399 112 F HN -0.304 nan 8.300 nan 0.000 0.509 113 A N -0.656 122.341 122.820 0.296 0.000 2.066 113 A HA 0.129 4.449 4.320 0.000 0.000 0.218 113 A C 0.653 178.353 177.584 0.192 0.000 1.157 113 A CA 1.098 53.245 52.037 0.184 0.000 0.670 113 A CB -0.824 18.263 19.000 0.145 0.000 0.804 113 A HN 0.578 nan 8.150 nan 0.000 0.453 114 T N -0.043 114.678 114.554 0.278 0.000 2.823 114 T HA 0.434 4.785 4.350 0.000 0.000 0.279 114 T C -0.083 174.781 174.700 0.274 0.000 0.998 114 T CA -0.599 61.669 62.100 0.279 0.000 0.994 114 T CB 1.573 70.718 68.868 0.461 0.000 0.960 114 T HN 0.426 nan 8.240 nan 0.000 0.448 115 R N 2.802 123.387 120.500 0.142 0.000 2.491 115 R HA 0.350 4.690 4.340 0.000 0.000 0.283 115 R C -0.802 175.553 176.300 0.091 0.000 1.072 115 R CA -0.268 55.889 56.100 0.095 0.000 1.048 115 R CB 0.180 30.475 30.300 -0.008 0.000 0.983 115 R HN 0.550 nan 8.270 nan 0.000 0.450 116 L N 6.570 127.865 121.223 0.121 0.000 2.296 116 L HA 0.412 4.752 4.340 0.000 0.000 0.286 116 L C -0.670 176.140 176.870 -0.101 0.000 1.023 116 L CA -0.722 54.138 54.840 0.034 0.000 0.812 116 L CB 1.350 43.503 42.059 0.156 0.000 1.223 116 L HN 0.493 nan 8.230 nan 0.000 0.421 117 L N 3.885 124.981 121.223 -0.211 0.000 2.325 117 L HA 0.516 4.856 4.340 0.000 0.000 0.281 117 L C -0.973 175.824 176.870 -0.123 0.000 1.004 117 L CA -0.281 54.550 54.840 -0.015 0.000 0.823 117 L CB 1.322 43.406 42.059 0.040 0.000 1.236 117 L HN 0.369 nan 8.230 nan 0.000 0.415 118 F N 4.650 124.774 119.950 0.291 0.000 2.411 118 F HA 0.636 5.163 4.527 0.000 0.000 0.352 118 F C 0.385 176.235 175.800 0.084 0.000 1.123 118 F CA -0.711 57.406 58.000 0.195 0.000 1.044 118 F CB 1.423 40.487 39.000 0.107 0.000 1.135 118 F HN 0.289 nan 8.300 nan 0.000 0.461 119 I N -1.232 119.468 120.570 0.216 0.000 3.145 119 I HA 0.679 4.849 4.170 0.000 0.000 0.313 119 I C -1.443 174.711 176.117 0.062 0.000 1.122 119 I CA -0.993 60.348 61.300 0.069 0.000 0.987 119 I CB 2.362 40.404 38.000 0.070 0.000 1.236 119 I HN 0.261 nan 8.210 nan 0.000 0.453 120 D N 1.734 122.130 120.400 -0.007 0.000 2.460 120 D HA 0.278 4.918 4.640 0.000 0.000 0.232 120 D C 0.581 176.895 176.300 0.024 0.000 1.079 120 D CA -0.383 53.609 54.000 -0.013 0.000 0.864 120 D CB 1.468 42.215 40.800 -0.087 0.000 1.048 120 D HN 0.648 nan 8.370 nan 0.000 0.523 121 S N 1.476 117.234 115.700 0.096 0.000 2.593 121 S HA 0.028 4.498 4.470 0.000 0.000 0.217 121 S C 0.915 175.554 174.600 0.064 0.000 0.966 121 S CA -0.323 57.928 58.200 0.085 0.000 0.914 121 S CB -0.351 62.946 63.200 0.161 0.000 0.776 121 S HN 0.377 nan 8.310 nan 0.000 0.523 122 S N 1.373 117.146 115.700 0.122 0.000 2.592 122 S HA 0.504 4.974 4.470 0.000 0.000 0.271 122 S C -0.267 174.370 174.600 0.062 0.000 1.326 122 S CA -0.840 57.438 58.200 0.130 0.000 1.024 122 S CB 1.024 64.292 63.200 0.114 0.000 0.921 122 S HN 0.613 nan 8.310 nan 0.000 0.527 123 R N 0.910 121.443 120.500 0.055 0.000 2.621 123 R HA 0.612 4.952 4.340 0.000 0.000 0.284 123 R C -0.556 175.757 176.300 0.022 0.000 0.998 123 R CA -0.686 55.435 56.100 0.036 0.000 0.895 123 R CB 1.587 31.903 30.300 0.026 0.000 1.195 123 R HN 0.930 nan 8.270 nan 0.000 0.450 124 A N 1.747 124.571 122.820 0.006 0.000 2.462 124 A HA 0.447 4.768 4.320 0.000 0.000 0.243 124 A C 1.154 178.733 177.584 -0.007 0.000 1.076 124 A CA 0.748 52.788 52.037 0.006 0.000 0.773 124 A CB 0.044 19.045 19.000 0.002 0.000 1.010 124 A HN 1.318 nan 8.150 nan 0.000 0.493 125 G N 0.186 108.987 108.800 0.001 0.000 2.159 125 G HA2 -0.054 3.906 3.960 0.000 0.000 0.256 125 G HA3 -0.054 3.906 3.960 0.000 0.000 0.256 125 G C 0.376 175.275 174.900 -0.002 0.000 0.977 125 G CA 0.960 46.056 45.100 -0.006 0.000 0.652 125 G HN 2.008 nan 8.290 nan 0.000 0.531 126 T N -1.700 112.862 114.554 0.014 0.000 2.889 126 T HA 0.589 4.939 4.350 0.000 0.000 0.315 126 T C 1.122 175.872 174.700 0.083 0.000 1.291 126 T CA 0.765 62.885 62.100 0.032 0.000 1.028 126 T CB 1.368 70.241 68.868 0.008 0.000 1.235 126 T HN 0.277 nan 8.240 nan 0.000 0.491 127 S N 1.592 117.367 115.700 0.125 0.000 2.522 127 S HA 0.139 4.609 4.470 0.000 0.000 0.227 127 S C 0.718 175.519 174.600 0.335 0.000 0.986 127 S CA 0.387 58.736 58.200 0.247 0.000 0.929 127 S CB -0.064 63.285 63.200 0.249 0.000 0.769 127 S HN 0.506 nan 8.310 nan 0.000 0.529 128 K N 1.548 122.053 120.400 0.174 0.000 2.202 128 K HA 0.380 4.700 4.320 0.000 0.000 0.264 128 K C 0.632 177.102 176.600 -0.216 0.000 1.010 128 K CA -0.247 56.092 56.287 0.086 0.000 0.940 128 K CB 0.510 33.055 32.500 0.075 0.000 0.983 128 K HN 0.197 nan 8.250 nan 0.000 0.475 129 G N 1.068 109.523 108.800 -0.576 0.000 2.476 129 G HA2 0.243 4.203 3.960 0.000 0.000 0.286 129 G HA3 0.243 4.203 3.960 0.000 0.000 0.286 129 G C -1.442 173.381 174.900 -0.129 0.000 1.177 129 G CA -0.523 44.035 45.100 -0.903 0.000 0.870 129 G HN 0.663 nan 8.290 nan 0.000 0.528 130 W N 2.093 123.228 121.300 -0.275 0.000 3.439 130 W HA 0.424 5.084 4.660 0.000 0.000 0.323 130 W C -1.984 174.471 176.519 -0.105 0.000 1.174 130 W CA -0.774 56.485 57.345 -0.144 0.000 1.224 130 W CB 1.292 30.689 29.460 -0.105 0.000 1.348 130 W HN 0.320 nan 8.180 nan 0.000 0.498 131 L N 5.943 126.715 121.223 -0.752 0.000 2.255 131 L HA 0.229 4.569 4.340 0.000 0.000 0.289 131 L C 1.241 177.756 176.870 -0.591 0.000 1.046 131 L CA -0.193 54.336 54.840 -0.519 0.000 0.816 131 L CB 1.467 43.253 42.059 -0.456 0.000 1.197 131 L HN 0.373 nan 8.230 nan 0.000 0.427 132 T N -2.137 112.315 114.554 -0.170 0.000 2.813 132 T HA 0.065 4.415 4.350 0.000 0.000 0.297 132 T C 0.834 175.518 174.700 -0.028 0.000 1.036 132 T CA -0.768 61.348 62.100 0.026 0.000 1.044 132 T CB 1.092 70.024 68.868 0.107 0.000 0.993 132 T HN 0.464 nan 8.240 nan 0.000 0.535 133 D N 0.765 121.189 120.400 0.041 0.000 2.104 133 D HA -0.108 4.532 4.640 0.000 0.000 0.194 133 D C 2.000 178.321 176.300 0.034 0.000 0.994 133 D CA 1.589 55.604 54.000 0.026 0.000 0.830 133 D CB -0.252 40.580 40.800 0.053 0.000 0.959 133 D HN 0.809 nan 8.370 nan 0.000 0.452 134 E N 0.016 120.244 120.200 0.046 0.000 2.058 134 E HA -0.146 4.204 4.350 0.000 0.000 0.194 134 E C 2.098 178.746 176.600 0.081 0.000 0.997 134 E CA 1.508 57.942 56.400 0.057 0.000 0.801 134 E CB -0.119 29.602 29.700 0.034 0.000 0.746 134 E HN 0.198 nan 8.360 nan 0.000 0.450 135 T N 1.087 115.665 114.554 0.041 0.000 2.708 135 T HA -0.120 4.230 4.350 0.000 0.000 0.266 135 T C 1.990 176.765 174.700 0.126 0.000 1.037 135 T CA 1.068 63.204 62.100 0.061 0.000 1.146 135 T CB -0.207 68.656 68.868 -0.009 0.000 0.865 135 T HN 0.097 nan 8.240 nan 0.000 0.435 136 I N 0.941 121.530 120.570 0.032 0.000 2.252 136 I HA -0.153 4.017 4.170 0.000 0.000 0.245 136 I C 2.780 178.924 176.117 0.046 0.000 1.102 136 I CA 0.944 62.247 61.300 0.005 0.000 1.385 136 I CB -0.440 37.517 38.000 -0.073 0.000 1.064 136 I HN 0.218 nan 8.210 nan 0.000 0.414 137 S N 0.146 115.885 115.700 0.064 0.000 2.368 137 S HA -0.270 4.200 4.470 0.000 0.000 0.225 137 S C 1.873 176.537 174.600 0.107 0.000 1.030 137 S CA 1.450 59.691 58.200 0.068 0.000 0.999 137 S CB -0.514 62.726 63.200 0.066 0.000 0.844 137 S HN 0.585 nan 8.310 nan 0.000 0.459 138 W N 1.286 122.568 121.300 -0.029 0.000 2.358 138 W HA -0.055 4.605 4.660 0.000 0.000 0.303 138 W C 1.711 178.201 176.519 -0.048 0.000 1.208 138 W CA 0.855 58.185 57.345 -0.025 0.000 1.274 138 W CB -0.459 28.993 29.460 -0.014 0.000 1.138 138 W HN 0.267 nan 8.180 nan 0.000 0.515 139 L N 1.171 122.459 121.223 0.108 0.000 2.046 139 L HA -0.209 4.131 4.340 0.000 0.000 0.208 139 L C 2.456 179.156 176.870 -0.283 0.000 1.077 139 L CA 2.388 57.149 54.840 -0.131 0.000 0.747 139 L CB -1.673 40.392 42.059 0.011 0.000 0.896 139 L HN 0.242 nan 8.230 nan 0.000 0.432 140 E N -0.747 119.354 120.200 -0.165 0.000 2.077 140 E HA -0.210 4.140 4.350 0.000 0.000 0.193 140 E C 2.119 178.585 176.600 -0.223 0.000 0.989 140 E CA 1.143 57.437 56.400 -0.178 0.000 0.800 140 E CB 0.115 29.818 29.700 0.004 0.000 0.746 140 E HN 0.440 nan 8.360 nan 0.000 0.452 141 A N 1.119 123.831 122.820 -0.180 0.000 1.902 141 A HA -0.211 4.109 4.320 0.000 0.000 0.217 141 A C 2.158 179.593 177.584 -0.249 0.000 1.181 141 A CA 1.361 53.312 52.037 -0.144 0.000 0.623 141 A CB -0.469 18.454 19.000 -0.128 0.000 0.818 141 A HN 0.259 nan 8.150 nan 0.000 0.443 142 Q N -0.291 119.215 119.800 -0.490 0.000 2.096 142 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 142 Q C 2.179 177.928 176.000 -0.419 0.000 0.982 142 Q CA 1.416 56.900 55.803 -0.532 0.000 0.850 142 Q CB -0.451 27.794 28.738 -0.822 0.000 0.901 142 Q HN 0.730 nan 8.270 nan 0.000 0.422 143 L N -0.873 120.035 121.223 -0.524 0.000 2.131 143 L HA -0.092 4.249 4.340 0.000 0.000 0.206 143 L C 2.288 178.826 176.870 -0.554 0.000 1.087 143 L CA 0.514 54.952 54.840 -0.671 0.000 0.767 143 L CB -0.419 40.929 42.059 -1.185 0.000 0.917 143 L HN 0.095 nan 8.230 nan 0.000 0.441 144 F N 2.057 121.663 119.950 -0.574 0.000 2.102 144 F HA -0.281 4.246 4.527 0.000 0.000 0.298 144 F C 2.510 178.254 175.800 -0.094 0.000 1.105 144 F CA 2.138 60.069 58.000 -0.115 0.000 1.239 144 F CB -0.116 38.887 39.000 0.004 0.000 0.991 144 F HN 0.201 nan 8.300 nan 0.000 0.474 145 E N -0.123 119.943 120.200 -0.222 0.000 2.208 145 E HA 0.007 4.357 4.350 0.000 0.000 0.193 145 E C 2.265 178.712 176.600 -0.254 0.000 0.988 145 E CA 1.344 57.578 56.400 -0.277 0.000 0.828 145 E CB -1.378 28.246 29.700 -0.127 0.000 0.763 145 E HN 0.329 nan 8.360 nan 0.000 0.478 146 G N 0.028 108.690 108.800 -0.230 0.000 2.448 146 G HA2 0.064 4.025 3.960 0.000 0.000 0.219 146 G HA3 0.064 4.025 3.960 0.000 0.000 0.219 146 G C 1.168 175.978 174.900 -0.150 0.000 1.127 146 G CA 0.708 45.702 45.100 -0.176 0.000 0.766 146 G HN 0.739 nan 8.290 nan 0.000 0.552 147 G N 0.573 109.267 108.800 -0.177 0.000 2.591 147 G HA2 -0.350 3.610 3.960 0.000 0.000 0.298 147 G HA3 -0.350 3.610 3.960 0.000 0.000 0.298 147 G C 0.588 175.454 174.900 -0.057 0.000 1.195 147 G CA 0.633 45.655 45.100 -0.131 0.000 0.989 147 G HN 0.300 nan 8.290 nan 0.000 0.551 148 D N 1.366 121.739 120.400 -0.045 0.000 2.340 148 D HA 0.177 4.817 4.640 0.000 0.000 0.220 148 D C 1.155 177.446 176.300 -0.014 0.000 1.039 148 D CA 0.437 54.425 54.000 -0.019 0.000 0.866 148 D CB 0.211 41.002 40.800 -0.014 0.000 0.913 148 D HN 0.505 nan 8.370 nan 0.000 0.523 149 K N 1.968 122.352 120.400 -0.026 0.000 2.412 149 K HA 0.129 4.449 4.320 0.000 0.000 0.284 149 K C -2.452 174.141 176.600 -0.011 0.000 1.046 149 K CA -1.514 54.767 56.287 -0.010 0.000 0.999 149 K CB 0.659 33.148 32.500 -0.019 0.000 0.941 149 K HN -0.157 nan 8.250 nan 0.000 0.474 150 P HA -0.024 nan 4.420 nan 0.000 0.268 150 P C -1.477 175.805 177.300 -0.030 0.000 1.208 150 P CA -0.070 63.028 63.100 -0.002 0.000 0.777 150 P CB 0.959 32.685 31.700 0.043 0.000 0.875 151 A N 1.499 124.258 122.820 -0.100 0.000 2.386 151 A HA 0.680 5.000 4.320 0.000 0.000 0.311 151 A C -0.633 176.773 177.584 -0.296 0.000 1.068 151 A CA -0.345 51.597 52.037 -0.159 0.000 0.743 151 A CB 1.021 19.914 19.000 -0.178 0.000 1.258 151 A HN 0.406 nan 8.150 nan 0.000 0.429 152 T N 2.481 116.814 114.554 -0.369 0.000 2.807 152 T HA 0.535 4.885 4.350 0.000 0.000 0.279 152 T C -0.305 174.071 174.700 -0.540 0.000 0.993 152 T CA 0.002 61.719 62.100 -0.638 0.000 0.970 152 T CB 0.558 68.825 68.868 -1.002 0.000 0.950 152 T HN 0.455 nan 8.240 nan 0.000 0.441 153 I N 3.353 123.591 120.570 -0.554 0.000 2.385 153 I HA 0.433 4.604 4.170 0.000 0.000 0.294 153 I C -0.830 174.976 176.117 -0.518 0.000 0.988 153 I CA -0.664 60.399 61.300 -0.394 0.000 1.265 153 I CB 0.975 38.832 38.000 -0.238 0.000 1.388 153 I HN 0.520 nan 8.210 nan 0.000 0.480 154 F N 7.044 126.871 119.950 -0.205 0.000 2.444 154 F HA 0.605 5.132 4.527 0.000 0.000 0.342 154 F C 0.233 176.080 175.800 0.079 0.000 1.121 154 F CA -0.639 57.347 58.000 -0.022 0.000 0.997 154 F CB 1.445 40.422 39.000 -0.039 0.000 1.130 154 F HN 0.294 nan 8.300 nan 0.000 0.454 155 M N 0.600 120.368 119.600 0.279 0.000 2.569 155 M HA 0.455 4.935 4.480 0.000 0.000 0.279 155 M C -0.431 176.026 176.300 0.263 0.000 1.253 155 M CA -0.833 54.606 55.300 0.233 0.000 0.867 155 M CB 2.080 34.758 32.600 0.130 0.000 1.727 155 M HN 0.542 nan 8.290 nan 0.000 0.467 156 H N 0.538 119.697 119.070 0.149 0.000 2.299 156 H HA 0.137 4.693 4.556 0.000 0.000 0.302 156 H C -0.348 174.962 175.328 -0.030 0.000 1.078 156 H CA 2.169 58.251 56.048 0.056 0.000 1.323 156 H CB 0.069 29.806 29.762 -0.042 0.000 1.381 156 H HN 0.701 nan 8.280 nan 0.000 0.498 157 H N 0.381 119.398 119.070 -0.088 0.000 2.489 157 H HA 0.271 4.827 4.556 0.000 0.000 0.322 157 H C -2.202 173.098 175.328 -0.046 0.000 1.091 157 H CA -2.559 53.386 56.048 -0.171 0.000 1.291 157 H CB 0.908 30.574 29.762 -0.161 0.000 1.436 157 H HN 0.277 nan 8.280 nan 0.000 0.480 158 P HA -0.023 nan 4.420 nan 0.000 0.265 158 P C -2.011 175.317 177.300 0.047 0.000 1.193 158 P CA -1.303 61.839 63.100 0.071 0.000 0.765 158 P CB 0.613 32.366 31.700 0.088 0.000 0.823 159 P HA 0.048 nan 4.420 nan 0.000 0.249 159 P C -0.112 177.146 177.300 -0.070 0.000 1.229 159 P CA 0.784 63.847 63.100 -0.062 0.000 0.788 159 P CB 0.132 31.763 31.700 -0.114 0.000 1.072 160 L N -4.234 116.970 121.223 -0.031 0.000 2.540 160 L HA 0.786 5.126 4.340 0.000 0.000 0.256 160 L C -3.252 173.637 176.870 0.032 0.000 1.001 160 L CA -2.817 52.010 54.840 -0.021 0.000 0.843 160 L CB 1.463 43.482 42.059 -0.068 0.000 1.436 160 L HN -0.461 nan 8.230 nan 0.000 0.410 161 P HA 0.327 nan 4.420 nan 0.000 0.271 161 P C -0.101 177.253 177.300 0.090 0.000 1.218 161 P CA -0.161 62.978 63.100 0.065 0.000 0.780 161 P CB 0.913 32.648 31.700 0.058 0.000 0.901 162 L N 0.792 122.083 121.223 0.114 0.000 2.858 162 L HA 0.332 4.672 4.340 0.000 0.000 0.251 162 L C 1.411 178.443 176.870 0.271 0.000 1.149 162 L CA 0.340 55.290 54.840 0.183 0.000 0.955 162 L CB -0.075 42.108 42.059 0.207 0.000 1.289 162 L HN 0.727 nan 8.230 nan 0.000 0.542 163 G N 0.868 109.772 108.800 0.173 0.000 2.157 163 G HA2 -0.335 3.625 3.960 0.000 0.000 0.248 163 G HA3 -0.335 3.625 3.960 0.000 0.000 0.248 163 G C 0.082 174.954 174.900 -0.046 0.000 0.979 163 G CA 0.190 45.426 45.100 0.227 0.000 0.650 163 G HN 0.501 nan 8.290 nan 0.000 0.529 164 N N 0.350 118.861 118.700 -0.316 0.000 2.411 164 N HA 0.581 5.321 4.740 0.000 0.000 0.259 164 N C 1.632 176.960 175.510 -0.305 0.000 1.103 164 N CA 0.560 53.220 53.050 -0.651 0.000 0.954 164 N CB 0.623 38.812 38.487 -0.496 0.000 1.085 164 N HN 0.366 nan 8.380 nan 0.000 0.485 165 A N 3.311 125.967 122.820 -0.273 0.000 1.902 165 A HA -0.227 4.093 4.320 0.000 0.000 0.217 165 A C 2.009 179.531 177.584 -0.103 0.000 1.181 165 A CA 1.320 53.259 52.037 -0.163 0.000 0.623 165 A CB -0.593 18.332 19.000 -0.124 0.000 0.818 165 A HN 0.876 nan 8.150 nan 0.000 0.443 166 Q N -1.748 117.996 119.800 -0.093 0.000 2.084 166 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 166 Q C 1.816 177.787 176.000 -0.049 0.000 0.978 166 Q CA 1.721 57.490 55.803 -0.057 0.000 0.844 166 Q CB -0.085 28.631 28.738 -0.035 0.000 0.898 166 Q HN 0.536 nan 8.270 nan 0.000 0.426 167 M N -0.305 119.255 119.600 -0.066 0.000 2.534 167 M HA 0.028 4.508 4.480 0.000 0.000 0.263 167 M C 1.126 177.441 176.300 0.026 0.000 1.152 167 M CA 0.666 55.943 55.300 -0.038 0.000 1.145 167 M CB -0.315 32.253 32.600 -0.053 0.000 1.333 167 M HN 0.090 nan 8.290 nan 0.000 0.477 168 D N 0.993 121.393 120.400 -0.001 0.000 2.117 168 D HA -0.087 4.553 4.640 0.000 0.000 0.197 168 D C -0.778 175.558 176.300 0.060 0.000 0.987 168 D CA 1.378 55.397 54.000 0.032 0.000 0.829 168 D CB -1.463 39.336 40.800 -0.002 0.000 0.961 168 D HN 0.241 nan 8.370 nan 0.000 0.460 169 P HA -0.022 nan 4.420 nan 0.000 0.225 169 P C 1.075 178.438 177.300 0.106 0.000 1.148 169 P CA 0.819 63.954 63.100 0.059 0.000 0.779 169 P CB -0.110 31.611 31.700 0.035 0.000 0.780 170 I N -6.294 114.372 120.570 0.160 0.000 3.856 170 I HA 0.518 4.688 4.170 0.000 0.000 0.330 170 I C 0.669 177.036 176.117 0.418 0.000 1.546 170 I CA -0.886 60.581 61.300 0.279 0.000 1.132 170 I CB -0.083 38.114 38.000 0.329 0.000 1.157 170 I HN -0.272 nan 8.210 nan 0.000 0.440 171 A N 0.946 123.935 122.820 0.282 0.000 2.261 171 A HA 0.174 4.494 4.320 0.000 0.000 0.275 171 A C 0.371 178.050 177.584 0.158 0.000 1.246 171 A CA -0.108 52.085 52.037 0.261 0.000 0.810 171 A CB -0.017 19.079 19.000 0.159 0.000 1.168 171 A HN 0.606 nan 8.150 nan 0.000 0.506 172 C N 0.043 119.397 119.300 0.091 0.000 2.540 172 C HA 0.241 4.701 4.460 0.000 0.000 0.377 172 C C 1.664 176.657 174.990 0.005 0.000 1.274 172 C CA 0.149 59.152 59.018 -0.025 0.000 1.718 172 C CB -1.746 25.969 27.740 -0.042 0.000 2.391 172 C HN 1.009 nan 8.230 nan 0.000 0.565 173 E N 3.423 123.660 120.200 0.063 0.000 2.077 173 E HA -0.190 4.160 4.350 0.000 0.000 0.193 173 E C 1.298 177.968 176.600 0.116 0.000 0.989 173 E CA 1.683 58.175 56.400 0.155 0.000 0.800 173 E CB -0.017 29.864 29.700 0.301 0.000 0.746 173 E HN 0.967 nan 8.360 nan 0.000 0.452 174 N N -1.063 117.586 118.700 -0.085 0.000 2.451 174 N HA 0.126 4.866 4.740 0.000 0.000 0.264 174 N C 1.226 176.488 175.510 -0.412 0.000 1.167 174 N CA 0.169 53.052 53.050 -0.279 0.000 0.898 174 N CB 0.856 38.898 38.487 -0.742 0.000 1.176 174 N HN 0.070 nan 8.380 nan 0.000 0.507 175 G N 1.336 110.015 108.800 -0.202 0.000 2.498 175 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 175 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 175 G C 1.380 176.140 174.900 -0.232 0.000 1.119 175 G CA 0.800 45.778 45.100 -0.204 0.000 0.766 175 G HN 0.739 nan 8.290 nan 0.000 0.552 176 H N 0.300 119.283 119.070 -0.146 0.000 2.457 176 H HA 0.043 4.599 4.556 0.000 0.000 0.297 176 H C 2.158 177.410 175.328 -0.128 0.000 1.092 176 H CA 0.964 56.928 56.048 -0.140 0.000 1.309 176 H CB -0.208 29.498 29.762 -0.094 0.000 1.382 176 H HN 0.206 nan 8.280 nan 0.000 0.535 177 R N 0.331 120.340 120.500 -0.818 0.000 2.120 177 R HA -0.069 4.271 4.340 0.000 0.000 0.234 177 R C 2.466 178.620 176.300 -0.244 0.000 1.123 177 R CA 0.850 56.663 56.100 -0.479 0.000 0.975 177 R CB -0.472 29.511 30.300 -0.527 0.000 0.866 177 R HN 0.332 nan 8.270 nan 0.000 0.446 178 L N 0.592 121.669 121.223 -0.245 0.000 2.131 178 L HA -0.045 4.295 4.340 0.000 0.000 0.206 178 L C 1.913 178.705 176.870 -0.129 0.000 1.087 178 L CA 1.316 56.060 54.840 -0.159 0.000 0.767 178 L CB -0.486 41.475 42.059 -0.162 0.000 0.917 178 L HN -0.017 nan 8.230 nan 0.000 0.441 179 L N 0.119 121.229 121.223 -0.188 0.000 2.083 179 L HA -0.109 4.231 4.340 0.000 0.000 0.209 179 L C 2.733 179.584 176.870 -0.032 0.000 1.083 179 L CA 1.867 56.565 54.840 -0.236 0.000 0.752 179 L CB -1.878 39.880 42.059 -0.500 0.000 0.899 179 L HN 0.353 nan 8.230 nan 0.000 0.433 180 A N -1.060 121.750 122.820 -0.017 0.000 1.940 180 A HA -0.193 4.127 4.320 0.000 0.000 0.219 180 A C 2.198 179.813 177.584 0.052 0.000 1.176 180 A CA 1.525 53.584 52.037 0.037 0.000 0.631 180 A CB -0.612 18.404 19.000 0.027 0.000 0.814 180 A HN 0.311 nan 8.150 nan 0.000 0.446 181 L N -0.556 120.701 121.223 0.057 0.000 2.093 181 L HA -0.084 4.257 4.340 0.000 0.000 0.208 181 L C 2.588 179.564 176.870 0.178 0.000 1.085 181 L CA 1.224 56.161 54.840 0.162 0.000 0.755 181 L CB -0.861 41.266 42.059 0.113 0.000 0.904 181 L HN 0.210 nan 8.230 nan 0.000 0.435 182 V N -0.488 119.486 119.914 0.100 0.000 2.332 182 V HA -0.303 3.817 4.120 0.000 0.000 0.248 182 V C 2.405 178.563 176.094 0.106 0.000 1.055 182 V CA 1.657 64.021 62.300 0.108 0.000 1.038 182 V CB -0.544 31.366 31.823 0.144 0.000 0.651 182 V HN 0.483 nan 8.190 nan 0.000 0.450 183 E N -0.298 119.971 120.200 0.115 0.000 2.085 183 E HA -0.212 4.138 4.350 0.000 0.000 0.194 183 E C 2.516 179.094 176.600 -0.037 0.000 0.994 183 E CA 1.146 57.577 56.400 0.051 0.000 0.801 183 E CB -0.185 29.558 29.700 0.072 0.000 0.743 183 E HN 0.482 nan 8.360 nan 0.000 0.453 184 R N -0.296 120.153 120.500 -0.085 0.000 2.115 184 R HA 0.015 4.355 4.340 0.000 0.000 0.226 184 R C 0.122 176.124 176.300 -0.498 0.000 1.100 184 R CA 0.637 56.535 56.100 -0.337 0.000 0.980 184 R CB 0.182 30.191 30.300 -0.486 0.000 0.875 184 R HN 0.075 nan 8.270 nan 0.000 0.445 185 F N 0.298 120.245 119.950 -0.006 0.000 2.443 185 F HA 0.327 4.854 4.527 0.000 0.000 0.369 185 F C -1.746 174.035 175.800 -0.032 0.000 1.090 185 F CA -2.622 55.369 58.000 -0.016 0.000 1.129 185 F CB 1.824 40.809 39.000 -0.024 0.000 1.367 185 F HN -0.198 nan 8.300 nan 0.000 0.465 186 P HA -0.167 nan 4.420 nan 0.000 0.223 186 P C 1.520 178.838 177.300 0.029 0.000 1.144 186 P CA 1.329 64.450 63.100 0.034 0.000 0.783 186 P CB 0.130 31.835 31.700 0.009 0.000 0.771 187 S N -1.448 114.284 115.700 0.055 0.000 2.489 187 S HA -0.029 4.441 4.470 0.000 0.000 0.228 187 S C 0.853 175.431 174.600 -0.036 0.000 0.995 187 S CA -0.025 58.180 58.200 0.008 0.000 0.934 187 S CB -1.006 62.198 63.200 0.006 0.000 0.771 187 S HN 0.018 nan 8.310 nan 0.000 0.522 188 L N 3.815 125.024 121.223 -0.023 0.000 2.363 188 L HA 0.405 4.745 4.340 0.000 0.000 0.286 188 L C 0.807 177.603 176.870 -0.123 0.000 1.106 188 L CA 0.618 55.402 54.840 -0.093 0.000 0.859 188 L CB 0.367 42.390 42.059 -0.060 0.000 1.223 188 L HN 0.379 nan 8.230 nan 0.000 0.446 189 T N 0.939 115.375 114.554 -0.197 0.000 3.043 189 T HA 0.423 4.773 4.350 0.000 0.000 0.272 189 T C 0.616 175.104 174.700 -0.353 0.000 0.990 189 T CA -0.429 61.545 62.100 -0.209 0.000 0.897 189 T CB 0.172 68.951 68.868 -0.147 0.000 1.111 189 T HN 0.390 nan 8.240 nan 0.000 0.529 190 R N 0.785 120.969 120.500 -0.527 0.000 2.564 190 R HA 0.624 4.964 4.340 0.000 0.000 0.284 190 R C -1.600 174.193 176.300 -0.844 0.000 1.031 190 R CA -0.634 54.966 56.100 -0.833 0.000 0.904 190 R CB 2.014 31.587 30.300 -1.212 0.000 1.199 190 R HN 0.322 nan 8.270 nan 0.000 0.443 191 I N 3.401 123.448 120.570 -0.872 0.000 2.439 191 I HA 0.399 4.569 4.170 0.000 0.000 0.285 191 I C -0.922 174.743 176.117 -0.753 0.000 1.021 191 I CA -0.636 60.259 61.300 -0.674 0.000 1.091 191 I CB 1.222 39.002 38.000 -0.366 0.000 1.242 191 I HN 0.287 nan 8.210 nan 0.000 0.439 192 F N 4.780 124.546 119.950 -0.307 0.000 2.458 192 F HA 0.602 5.129 4.527 0.000 0.000 0.336 192 F C 0.107 175.975 175.800 0.112 0.000 1.114 192 F CA -0.706 57.259 58.000 -0.059 0.000 0.987 192 F CB 1.615 40.619 39.000 0.007 0.000 1.130 192 F HN 0.345 nan 8.300 nan 0.000 0.458 193 C N 1.129 120.636 119.300 0.346 0.000 2.779 193 C HA 0.886 5.346 4.460 0.000 0.000 0.314 193 C C 0.865 175.974 174.990 0.199 0.000 1.231 193 C CA -0.756 58.395 59.018 0.221 0.000 1.652 193 C CB 1.274 29.075 27.740 0.102 0.000 2.198 193 C HN 1.026 nan 8.230 nan 0.000 0.483 194 G N -0.623 108.240 108.800 0.104 0.000 3.075 194 G HA2 0.473 4.433 3.960 0.000 0.000 0.156 194 G HA3 0.473 4.433 3.960 0.000 0.000 0.156 194 G C 0.396 175.210 174.900 -0.144 0.000 1.403 194 G CA 1.083 46.191 45.100 0.015 0.000 1.033 194 G HN 1.041 nan 8.290 nan 0.000 0.589 195 H N -1.360 117.458 119.070 -0.420 0.000 4.844 195 H HA -0.198 4.358 4.556 0.000 0.000 0.071 195 H C 1.819 177.198 175.328 0.086 0.000 0.589 195 H CA 2.312 58.156 56.048 -0.339 0.000 1.006 195 H CB -1.228 28.137 29.762 -0.662 0.000 0.443 195 H HN 0.384 nan 8.280 nan 0.000 0.779 196 N N 1.145 119.886 118.700 0.069 0.000 2.463 196 N HA 0.022 4.762 4.740 0.000 0.000 0.181 196 N C -0.314 175.316 175.510 0.200 0.000 1.078 196 N CA 0.993 54.094 53.050 0.086 0.000 0.902 196 N CB -0.061 38.480 38.487 0.089 0.000 0.970 196 N HN 0.646 nan 8.380 nan 0.000 0.451 197 H N -0.832 118.222 119.070 -0.026 0.000 2.604 197 H HA -0.159 4.397 4.556 0.000 0.000 0.321 197 H C -0.494 174.829 175.328 -0.009 0.000 1.132 197 H CA 0.828 56.846 56.048 -0.049 0.000 1.129 197 H CB -1.475 28.214 29.762 -0.122 0.000 1.526 197 H HN 0.167 nan 8.280 nan 0.000 0.415 198 S N 0.234 115.997 115.700 0.104 0.000 2.543 198 S HA 0.363 4.833 4.470 0.000 0.000 0.274 198 S C -0.774 173.872 174.600 0.076 0.000 1.149 198 S CA -0.967 57.293 58.200 0.100 0.000 0.866 198 S CB 1.961 65.251 63.200 0.150 0.000 1.111 198 S HN 0.354 nan 8.310 nan 0.000 0.457 199 L N 4.106 125.364 121.223 0.059 0.000 2.363 199 L HA 0.558 4.898 4.340 0.000 0.000 0.286 199 L C -0.747 176.164 176.870 0.068 0.000 1.106 199 L CA 0.499 55.374 54.840 0.058 0.000 0.859 199 L CB 0.408 42.488 42.059 0.036 0.000 1.223 199 L HN 0.783 nan 8.230 nan 0.000 0.446 200 T N 6.422 121.032 114.554 0.093 0.000 2.840 200 T HA 0.540 4.890 4.350 0.000 0.000 0.287 200 T C -0.421 174.334 174.700 0.091 0.000 0.991 200 T CA -0.517 61.638 62.100 0.091 0.000 0.964 200 T CB 1.339 70.307 68.868 0.166 0.000 0.954 200 T HN 0.596 nan 8.240 nan 0.000 0.438 201 M N 1.453 121.092 119.600 0.065 0.000 2.464 201 M HA 0.874 5.354 4.480 0.000 0.000 0.308 201 M C -0.697 175.630 176.300 0.045 0.000 1.127 201 M CA -0.680 54.659 55.300 0.065 0.000 0.913 201 M CB 2.510 35.156 32.600 0.077 0.000 1.689 201 M HN 0.484 nan 8.290 nan 0.000 0.445 202 T N 0.360 114.937 114.554 0.038 0.000 2.754 202 T HA 0.535 4.885 4.350 0.000 0.000 0.296 202 T C -2.062 172.652 174.700 0.023 0.000 1.205 202 T CA -0.425 61.698 62.100 0.037 0.000 1.009 202 T CB 2.441 71.344 68.868 0.058 0.000 1.368 202 T HN 0.877 nan 8.240 nan 0.000 0.509 203 Q N 0.830 120.652 119.800 0.036 0.000 2.331 203 Q HA 0.625 4.965 4.340 0.000 0.000 0.272 203 Q C -2.296 173.753 176.000 0.081 0.000 1.062 203 Q CA -0.712 55.107 55.803 0.027 0.000 0.806 203 Q CB 1.687 30.424 28.738 -0.003 0.000 1.312 203 Q HN 0.673 nan 8.270 nan 0.000 0.431 204 Y N 5.594 125.862 120.300 -0.053 0.000 2.332 204 Y HA 0.491 5.041 4.550 0.000 0.000 0.326 204 Y C -0.152 175.719 175.900 -0.048 0.000 0.978 204 Y CA -0.310 57.764 58.100 -0.042 0.000 1.205 204 Y CB 0.598 39.032 38.460 -0.043 0.000 1.131 204 Y HN 0.868 nan 8.280 nan 0.000 0.462 205 R N 1.233 121.484 120.500 -0.415 0.000 3.853 205 R HA -0.306 4.034 4.340 0.000 0.000 0.440 205 R C 1.338 177.567 176.300 -0.119 0.000 0.241 205 R CA 1.642 57.583 56.100 -0.266 0.000 1.395 205 R CB -1.256 28.902 30.300 -0.236 0.000 0.984 205 R HN 0.833 nan 8.270 nan 0.000 0.570 206 Q N 2.276 122.031 119.800 -0.074 0.000 2.403 206 Q HA 0.296 4.636 4.340 0.000 0.000 0.203 206 Q C 0.033 175.996 176.000 -0.061 0.000 0.932 206 Q CA 1.154 56.923 55.803 -0.056 0.000 0.945 206 Q CB 0.509 29.221 28.738 -0.044 0.000 1.045 206 Q HN 0.503 nan 8.270 nan 0.000 0.511 207 A N 1.731 124.520 122.820 -0.050 0.000 2.260 207 A HA 0.539 4.859 4.320 0.000 0.000 0.314 207 A C -0.753 176.767 177.584 -0.107 0.000 1.257 207 A CA -0.724 51.254 52.037 -0.099 0.000 0.871 207 A CB 0.438 19.392 19.000 -0.077 0.000 1.166 207 A HN 0.481 nan 8.150 nan 0.000 0.522 208 L N 3.942 125.059 121.223 -0.178 0.000 2.331 208 L HA 0.552 4.892 4.340 0.000 0.000 0.278 208 L C -0.900 175.789 176.870 -0.303 0.000 1.106 208 L CA -0.215 54.519 54.840 -0.176 0.000 0.824 208 L CB 0.281 42.252 42.059 -0.147 0.000 1.142 208 L HN 0.610 nan 8.230 nan 0.000 0.443 209 I N 4.697 125.151 120.570 -0.194 0.000 2.436 209 I HA 0.380 4.550 4.170 0.000 0.000 0.289 209 I C -0.440 175.622 176.117 -0.091 0.000 1.010 209 I CA -0.231 60.944 61.300 -0.208 0.000 1.098 209 I CB 1.878 39.812 38.000 -0.111 0.000 1.266 209 I HN 0.531 nan 8.210 nan 0.000 0.434 210 S N 3.784 119.450 115.700 -0.056 0.000 2.548 210 S HA 0.619 5.089 4.470 0.000 0.000 0.276 210 S C -0.381 174.344 174.600 0.209 0.000 1.129 210 S CA -0.516 57.768 58.200 0.141 0.000 0.931 210 S CB 1.661 65.035 63.200 0.291 0.000 1.068 210 S HN 0.729 nan 8.310 nan 0.000 0.480 211 T N 2.051 116.702 114.554 0.161 0.000 2.902 211 T HA 0.769 5.119 4.350 0.000 0.000 0.280 211 T C -0.473 174.297 174.700 0.116 0.000 0.992 211 T CA -0.634 61.551 62.100 0.141 0.000 1.015 211 T CB 0.722 69.655 68.868 0.108 0.000 1.044 211 T HN 0.354 nan 8.240 nan 0.000 0.520 212 L N 1.873 123.127 121.223 0.051 0.000 2.333 212 L HA 0.584 4.924 4.340 0.000 0.000 0.269 212 L C -2.316 174.523 176.870 -0.051 0.000 1.010 212 L CA -2.348 52.470 54.840 -0.038 0.000 0.818 212 L CB 1.755 43.706 42.059 -0.180 0.000 1.306 212 L HN 0.525 nan 8.230 nan 0.000 0.430 213 P HA 0.151 nan 4.420 nan 0.000 0.270 213 P C -0.251 176.972 177.300 -0.127 0.000 1.223 213 P CA -0.289 62.779 63.100 -0.052 0.000 0.785 213 P CB 0.408 32.087 31.700 -0.036 0.000 0.923 214 G N -0.320 108.386 108.800 -0.157 0.000 2.599 214 G HA2 0.297 4.257 3.960 0.000 0.000 0.264 214 G HA3 0.297 4.257 3.960 0.000 0.000 0.264 214 G C 1.014 175.843 174.900 -0.118 0.000 1.200 214 G CA -0.147 44.812 45.100 -0.235 0.000 0.896 214 G HN 0.517 nan 8.290 nan 0.000 0.536 215 T N -2.475 112.013 114.554 -0.109 0.000 3.055 215 T HA 0.012 4.362 4.350 0.000 0.000 0.265 215 T C 1.468 176.144 174.700 -0.040 0.000 1.111 215 T CA 1.349 63.406 62.100 -0.072 0.000 1.118 215 T CB -0.012 68.800 68.868 -0.094 0.000 0.909 215 T HN 0.186 nan 8.240 nan 0.000 0.501 216 V N 0.678 120.585 119.914 -0.012 0.000 4.508 216 V HA 0.265 4.385 4.120 0.000 0.000 0.169 216 V C 0.731 176.898 176.094 0.122 0.000 1.084 216 V CA -0.293 62.040 62.300 0.055 0.000 1.371 216 V CB -0.409 31.446 31.823 0.054 0.000 1.878 216 V HN 0.643 nan 8.190 nan 0.000 0.506 217 H N 1.849 120.932 119.070 0.022 0.000 2.505 217 H HA 0.686 5.242 4.556 0.000 0.000 0.351 217 H C -1.182 174.256 175.328 0.184 0.000 1.151 217 H CA -0.583 55.519 56.048 0.089 0.000 1.339 217 H CB 1.113 30.902 29.762 0.045 0.000 1.483 217 H HN 0.357 nan 8.280 nan 0.000 0.558 218 Q N 1.249 121.133 119.800 0.141 0.000 2.416 218 Q HA 0.530 4.870 4.340 0.000 0.000 0.279 218 Q C -0.739 175.323 176.000 0.103 0.000 1.101 218 Q CA -1.262 54.602 55.803 0.102 0.000 0.830 218 Q CB 3.088 31.886 28.738 0.100 0.000 1.402 218 Q HN 0.487 nan 8.270 nan 0.000 0.445 219 V N 2.924 122.890 119.914 0.087 0.000 2.444 219 V HA 0.361 4.481 4.120 0.000 0.000 0.294 219 V C -2.217 173.943 176.094 0.111 0.000 1.022 219 V CA -1.617 60.733 62.300 0.084 0.000 0.850 219 V CB 1.836 33.658 31.823 -0.002 0.000 0.992 219 V HN 0.625 nan 8.190 nan 0.000 0.426 220 P HA 0.120 nan 4.420 nan 0.000 0.275 220 P C -1.115 176.282 177.300 0.162 0.000 1.228 220 P CA -0.291 62.874 63.100 0.109 0.000 0.786 220 P CB 0.700 32.417 31.700 0.028 0.000 0.927 221 Y N 2.890 123.220 120.300 0.049 0.000 2.436 221 Y HA 0.261 4.811 4.550 0.000 0.000 0.336 221 Y C -0.495 175.449 175.900 0.073 0.000 1.049 221 Y CA -0.121 58.019 58.100 0.066 0.000 1.294 221 Y CB 0.150 38.646 38.460 0.060 0.000 1.179 221 Y HN 0.364 nan 8.280 nan 0.000 0.520 222 C N 6.381 125.699 119.300 0.030 0.000 2.455 222 C HA 0.217 4.677 4.460 0.000 0.000 0.320 222 C C 1.444 176.438 174.990 0.006 0.000 1.226 222 C CA -0.628 58.455 59.018 0.108 0.000 1.569 222 C CB 1.142 28.950 27.740 0.112 0.000 2.200 222 C HN 1.009 nan 8.230 nan 0.000 0.491 223 H N 0.630 119.738 119.070 0.063 0.000 2.448 223 H HA 0.040 4.596 4.556 0.000 0.000 0.292 223 H C 1.643 176.978 175.328 0.012 0.000 1.035 223 H CA 1.656 57.729 56.048 0.042 0.000 1.349 223 H CB 0.582 30.436 29.762 0.153 0.000 1.425 223 H HN 0.811 nan 8.280 nan 0.000 0.539 224 A N -0.061 122.782 122.820 0.038 0.000 1.995 224 A HA 0.040 4.361 4.320 0.000 0.000 0.200 224 A C 0.548 178.133 177.584 0.001 0.000 1.566 224 A CA -0.060 51.974 52.037 -0.006 0.000 0.895 224 A CB 0.102 19.136 19.000 0.056 0.000 1.046 224 A HN 0.240 nan 8.150 nan 0.000 0.523 225 D N 1.488 121.919 120.400 0.051 0.000 2.412 225 D HA 0.153 4.793 4.640 0.000 0.000 0.257 225 D C 1.227 177.548 176.300 0.036 0.000 1.217 225 D CA 1.026 55.070 54.000 0.073 0.000 0.897 225 D CB 1.071 41.974 40.800 0.173 0.000 1.132 225 D HN 0.343 nan 8.370 nan 0.000 0.493 226 T N -0.189 114.357 114.554 -0.014 0.000 3.081 226 T HA 0.008 4.358 4.350 0.000 0.000 0.250 226 T C 0.474 175.105 174.700 -0.114 0.000 1.100 226 T CA -0.521 61.548 62.100 -0.052 0.000 1.038 226 T CB 0.072 68.909 68.868 -0.052 0.000 0.962 226 T HN 0.224 nan 8.240 nan 0.000 0.516 227 D N 4.433 124.718 120.400 -0.193 0.000 2.583 227 D HA 0.061 4.701 4.640 0.000 0.000 0.232 227 D C -2.125 173.851 176.300 -0.540 0.000 1.128 227 D CA -1.057 52.681 54.000 -0.437 0.000 0.859 227 D CB 0.977 41.323 40.800 -0.757 0.000 1.169 227 D HN 0.251 nan 8.370 nan 0.000 0.481 228 P HA 0.076 nan 4.420 nan 0.000 0.231 228 P C -0.794 176.432 177.300 -0.122 0.000 1.811 228 P CA -0.298 62.694 63.100 -0.181 0.000 1.051 228 P CB -0.522 31.122 31.700 -0.093 0.000 1.951 229 Y N 2.594 122.899 120.300 0.008 0.000 2.379 229 Y HA 0.273 4.823 4.550 -0.000 0.000 0.337 229 Y C 1.084 177.029 175.900 0.075 0.000 1.238 229 Y CA 0.302 58.390 58.100 -0.020 0.000 1.405 229 Y CB 0.304 38.740 38.460 -0.040 0.000 1.310 229 Y HN 0.332 nan 8.280 nan 0.000 0.569 230 Y N -0.857 119.555 120.300 0.186 0.000 2.597 230 Y HA 0.733 5.283 4.550 0.000 0.000 0.340 230 Y C -1.605 174.391 175.900 0.160 0.000 1.097 230 Y CA -1.828 56.357 58.100 0.142 0.000 1.037 230 Y CB 1.621 40.179 38.460 0.164 0.000 1.305 230 Y HN 0.581 nan 8.280 nan 0.000 0.463 231 D N 0.376 120.918 120.400 0.237 0.000 2.664 231 D HA 0.393 5.033 4.640 0.000 0.000 0.292 231 D C -1.250 175.194 176.300 0.240 0.000 1.214 231 D CA -0.810 53.276 54.000 0.144 0.000 0.932 231 D CB 1.423 42.255 40.800 0.053 0.000 1.420 231 D HN 0.658 nan 8.370 nan 0.000 0.471 232 L N 0.993 122.324 121.223 0.179 0.000 3.034 232 L HA 0.299 4.639 4.340 0.000 0.000 0.245 232 L C 0.314 177.249 176.870 0.108 0.000 1.295 232 L CA -0.525 54.414 54.840 0.165 0.000 1.068 232 L CB -0.267 41.895 42.059 0.172 0.000 1.426 232 L HN 0.504 nan 8.230 nan 0.000 0.531 233 S N -0.743 115.011 115.700 0.090 0.000 2.572 233 S HA 0.242 4.712 4.470 0.000 0.000 0.267 233 S C -2.313 172.321 174.600 0.057 0.000 1.361 233 S CA -1.043 57.194 58.200 0.061 0.000 1.009 233 S CB -0.121 63.108 63.200 0.047 0.000 0.888 233 S HN 0.032 nan 8.310 nan 0.000 0.553 234 P HA 0.280 nan 4.420 nan 0.000 0.265 234 P C -0.671 176.640 177.300 0.019 0.000 1.193 234 P CA 0.155 63.272 63.100 0.028 0.000 0.765 234 P CB 0.203 31.911 31.700 0.013 0.000 0.823 235 A N 2.957 125.785 122.820 0.014 0.000 2.293 235 A HA 0.718 5.038 4.320 0.000 0.000 0.302 235 A C 0.168 177.744 177.584 -0.013 0.000 1.119 235 A CA 0.073 52.110 52.037 0.000 0.000 0.823 235 A CB 0.399 19.399 19.000 0.000 0.000 1.097 235 A HN 0.601 nan 8.150 nan 0.000 0.491 236 S N -0.929 114.758 115.700 -0.021 0.000 2.672 236 S HA 0.706 5.176 4.470 0.000 0.000 0.271 236 S C -0.332 174.246 174.600 -0.036 0.000 1.171 236 S CA -0.156 58.035 58.200 -0.016 0.000 0.817 236 S CB 0.544 63.728 63.200 -0.026 0.000 1.150 236 S HN 2.154 nan 8.310 nan 0.000 0.478 237 C N -0.003 119.280 119.300 -0.028 0.000 3.161 237 C HA 0.939 5.399 4.460 0.000 0.000 0.330 237 C C -1.282 173.612 174.990 -0.159 0.000 1.396 237 C CA -0.854 58.101 59.018 -0.105 0.000 1.536 237 C CB 0.265 27.945 27.740 -0.099 0.000 1.978 237 C HN 0.873 nan 8.230 nan 0.000 0.454 238 L N 1.833 122.890 121.223 -0.277 0.000 2.341 238 L HA 0.687 5.027 4.340 0.000 0.000 0.278 238 L C -0.302 176.208 176.870 -0.600 0.000 1.005 238 L CA -0.631 53.953 54.840 -0.427 0.000 0.818 238 L CB 1.646 43.416 42.059 -0.482 0.000 1.259 238 L HN 0.702 nan 8.230 nan 0.000 0.418 239 M N 3.682 122.804 119.600 -0.798 0.000 2.209 239 M HA 0.346 4.826 4.480 0.000 0.000 0.355 239 M C -0.793 174.989 176.300 -0.863 0.000 1.171 239 M CA -0.306 54.461 55.300 -0.888 0.000 1.069 239 M CB 0.882 32.729 32.600 -1.256 0.000 1.622 239 M HN 0.511 nan 8.290 nan 0.000 0.459 240 H N 1.526 120.372 119.070 -0.373 0.000 2.511 240 H HA 0.553 5.109 4.556 0.000 0.000 0.328 240 H C -0.465 174.541 175.328 -0.537 0.000 1.044 240 H CA -0.564 55.236 56.048 -0.413 0.000 1.212 240 H CB 1.726 31.304 29.762 -0.307 0.000 1.428 240 H HN 0.480 nan 8.280 nan 0.000 0.483 241 R N 2.531 122.814 120.500 -0.361 0.000 2.599 241 R HA 0.227 4.567 4.340 0.000 0.000 0.295 241 R C -1.011 175.081 176.300 -0.346 0.000 0.963 241 R CA -1.110 54.820 56.100 -0.283 0.000 0.883 241 R CB 1.333 31.621 30.300 -0.019 0.000 1.171 241 R HN 0.514 nan 8.270 nan 0.000 0.450 242 Q N 2.939 122.555 119.800 -0.307 0.000 2.323 242 Q HA 0.234 4.574 4.340 0.000 0.000 0.257 242 Q C -1.413 174.554 176.000 -0.055 0.000 1.022 242 Q CA -0.072 55.634 55.803 -0.163 0.000 0.919 242 Q CB 1.311 29.982 28.738 -0.112 0.000 1.220 242 Q HN 0.376 nan 8.270 nan 0.000 0.427 243 V N 5.786 125.697 119.914 -0.004 0.000 2.284 243 V HA 0.568 4.688 4.120 0.000 0.000 0.274 243 V C 1.032 177.148 176.094 0.036 0.000 1.023 243 V CA 0.121 62.430 62.300 0.015 0.000 0.808 243 V CB 0.139 31.977 31.823 0.024 0.000 1.035 243 V HN 1.045 nan 8.190 nan 0.000 0.445 244 G N 4.504 113.324 108.800 0.033 0.000 2.685 244 G HA2 -0.303 3.658 3.960 0.000 0.000 0.329 244 G HA3 -0.303 3.658 3.960 0.000 0.000 0.329 244 G C 0.802 175.737 174.900 0.058 0.000 1.271 244 G CA 0.745 45.870 45.100 0.041 0.000 1.003 244 G HN 0.571 nan 8.290 nan 0.000 0.549 245 E N 1.412 121.649 120.200 0.060 0.000 2.482 245 E HA 0.029 4.379 4.350 0.000 0.000 0.196 245 E C 0.889 177.551 176.600 0.102 0.000 1.047 245 E CA 0.643 57.088 56.400 0.074 0.000 0.869 245 E CB 0.104 29.838 29.700 0.057 0.000 0.836 245 E HN 0.473 nan 8.360 nan 0.000 0.520 246 Q N 0.083 119.948 119.800 0.108 0.000 2.271 246 Q HA 0.117 4.457 4.340 0.000 0.000 0.258 246 Q C -0.403 175.727 176.000 0.217 0.000 0.936 246 Q CA -0.378 55.515 55.803 0.150 0.000 0.909 246 Q CB 1.529 30.339 28.738 0.120 0.000 1.253 246 Q HN 0.194 nan 8.270 nan 0.000 0.440 247 W N 4.741 126.083 121.300 0.070 0.000 2.322 247 W HA 0.387 5.047 4.660 0.000 0.000 0.307 247 W C -1.410 175.191 176.519 0.138 0.000 1.220 247 W CA -0.410 56.995 57.345 0.100 0.000 1.210 247 W CB 0.695 30.214 29.460 0.099 0.000 1.223 247 W HN 0.245 nan 8.180 nan 0.000 0.511 248 V N 5.907 125.949 119.914 0.213 0.000 2.540 248 V HA 0.356 4.476 4.120 0.000 0.000 0.302 248 V C -0.135 176.124 176.094 0.276 0.000 1.035 248 V CA -0.649 61.813 62.300 0.270 0.000 0.873 248 V CB 1.837 33.761 31.823 0.169 0.000 0.992 248 V HN 0.502 nan 8.190 nan 0.000 0.428 249 S N 4.051 119.973 115.700 0.371 0.000 2.482 249 S HA 0.834 5.304 4.470 0.000 0.000 0.303 249 S C -1.155 173.564 174.600 0.198 0.000 1.091 249 S CA -0.556 57.782 58.200 0.230 0.000 1.057 249 S CB 1.295 64.710 63.200 0.358 0.000 1.031 249 S HN 0.734 nan 8.310 nan 0.000 0.485 250 Y N -0.050 120.229 120.300 -0.036 0.000 2.553 250 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 250 Y C -0.592 175.283 175.900 -0.042 0.000 1.019 250 Y CA -1.302 56.786 58.100 -0.020 0.000 1.032 250 Y CB 0.920 39.373 38.460 -0.011 0.000 1.284 250 Y HN 0.571 nan 8.280 nan 0.000 0.466 251 Q N 3.320 123.188 119.800 0.114 0.000 2.267 251 Q HA 0.199 4.539 4.340 0.000 0.000 0.255 251 Q C -1.375 174.686 176.000 0.101 0.000 0.923 251 Q CA -0.538 55.279 55.803 0.024 0.000 0.925 251 Q CB 0.689 29.435 28.738 0.013 0.000 1.195 251 Q HN 0.928 nan 8.270 nan 0.000 0.417 252 H N 3.023 122.058 119.070 -0.059 0.000 2.587 252 H HA 0.225 4.781 4.556 0.000 0.000 0.325 252 H C -1.285 174.030 175.328 -0.021 0.000 1.012 252 H CA -0.306 55.736 56.048 -0.010 0.000 1.213 252 H CB 1.782 31.516 29.762 -0.048 0.000 1.431 252 H HN 0.704 nan 8.280 nan 0.000 0.492 253 S N 4.182 119.695 115.700 -0.312 0.000 2.549 253 S HA 0.124 4.595 4.470 0.000 0.000 0.279 253 S C 1.131 175.671 174.600 -0.099 0.000 1.321 253 S CA -0.530 57.569 58.200 -0.167 0.000 1.054 253 S CB 0.191 63.275 63.200 -0.192 0.000 0.899 253 S HN 0.715 nan 8.310 nan 0.000 0.497 254 L N 3.754 124.967 121.223 -0.017 0.000 2.700 254 L HA 0.373 4.713 4.340 0.000 0.000 0.234 254 L C 1.006 177.791 176.870 -0.142 0.000 1.156 254 L CA -0.343 54.480 54.840 -0.028 0.000 0.946 254 L CB -0.378 41.680 42.059 -0.001 0.000 1.216 254 L HN 0.660 nan 8.230 nan 0.000 0.493 255 A N -0.917 121.860 122.820 -0.071 0.000 2.271 255 A HA 0.406 4.726 4.320 0.000 0.000 0.288 255 A C -0.420 177.038 177.584 -0.209 0.000 1.094 255 A CA -0.326 51.665 52.037 -0.075 0.000 0.828 255 A CB 0.200 19.248 19.000 0.080 0.000 1.091 255 A HN 0.205 nan 8.150 nan 0.000 0.493 256 H N 0.687 119.788 119.070 0.052 0.000 2.552 256 H HA 0.450 5.006 4.556 0.000 0.000 0.311 256 H C -1.142 174.169 175.328 -0.027 0.000 1.071 256 H CA 0.462 56.455 56.048 -0.092 0.000 1.307 256 H CB 0.452 30.166 29.762 -0.080 0.000 1.416 256 H HN 0.654 nan 8.280 nan 0.000 0.464 257 Y N -0.131 120.199 120.300 0.049 0.000 2.638 257 Y HA 0.688 5.238 4.550 0.000 0.000 0.339 257 Y C -0.402 175.493 175.900 -0.008 0.000 1.084 257 Y CA -1.711 56.404 58.100 0.025 0.000 1.068 257 Y CB 0.503 38.964 38.460 0.003 0.000 1.294 257 Y HN 0.576 nan 8.280 nan 0.000 0.480 258 A N 1.317 124.263 122.820 0.210 0.000 2.425 258 A HA 0.657 4.977 4.320 0.000 0.000 0.249 258 A C 0.816 178.289 177.584 -0.185 0.000 1.084 258 A CA 0.642 52.711 52.037 0.054 0.000 0.781 258 A CB -0.903 18.260 19.000 0.271 0.000 1.019 258 A HN 2.224 nan 8.150 nan 0.000 0.490 259 G N 1.606 109.926 108.800 -0.800 0.000 2.549 259 G HA2 0.117 4.077 3.960 0.000 0.000 0.404 259 G HA3 0.117 4.077 3.960 0.000 0.000 0.404 259 G C -2.641 171.942 174.900 -0.529 0.000 1.292 259 G CA -0.338 43.980 45.100 -1.303 0.000 0.935 259 G HN 1.062 nan 8.290 nan 0.000 0.512 260 P HA 0.545 nan 4.420 nan 0.000 0.276 260 P C -0.320 176.787 177.300 -0.321 0.000 1.244 260 P CA -0.291 62.678 63.100 -0.219 0.000 0.801 260 P CB 0.641 32.339 31.700 -0.003 0.000 1.006 261 W N -0.130 121.210 121.300 0.066 0.000 2.958 261 W HA 0.496 5.156 4.660 -0.000 0.000 0.339 261 W C -0.605 175.950 176.519 0.059 0.000 1.174 261 W CA -0.717 56.659 57.345 0.052 0.000 1.064 261 W CB 1.112 30.599 29.460 0.045 0.000 1.471 261 W HN 0.079 nan 8.180 nan 0.000 0.599 262 L N 1.405 122.813 121.223 0.308 0.000 2.313 262 L HA 0.249 4.589 4.340 0.000 0.000 0.283 262 L C -0.348 176.631 176.870 0.182 0.000 1.013 262 L CA -1.113 53.851 54.840 0.207 0.000 0.816 262 L CB 1.021 43.163 42.059 0.138 0.000 1.236 262 L HN 0.247 nan 8.230 nan 0.000 0.419 263 Y N 3.837 124.186 120.300 0.081 0.000 2.620 263 Y HA 0.027 4.577 4.550 0.000 0.000 0.330 263 Y C -0.105 175.814 175.900 0.032 0.000 1.186 263 Y CA 0.378 58.506 58.100 0.045 0.000 1.467 263 Y CB 0.465 38.945 38.460 0.034 0.000 1.262 263 Y HN 0.524 nan 8.280 nan 0.000 0.550 264 D N 5.454 125.400 120.400 -0.757 0.000 2.863 264 D HA 0.073 4.713 4.640 0.000 0.000 0.245 264 D C 0.226 176.042 176.300 -0.806 0.000 1.211 264 D CA -0.376 53.292 54.000 -0.554 0.000 0.888 264 D CB 1.721 42.374 40.800 -0.244 0.000 1.483 264 D HN 0.909 nan 8.370 nan 0.000 0.533 265 E N 3.103 122.981 120.200 -0.536 0.000 2.153 265 E HA -0.210 4.140 4.350 0.000 0.000 0.194 265 E C 1.442 177.935 176.600 -0.179 0.000 0.988 265 E CA 0.885 57.114 56.400 -0.286 0.000 0.811 265 E CB 0.138 29.834 29.700 -0.007 0.000 0.746 265 E HN 0.566 nan 8.360 nan 0.000 0.466 266 N N 0.442 119.051 118.700 -0.153 0.000 2.142 266 N HA -0.164 4.576 4.740 0.000 0.000 0.186 266 N C 2.025 177.466 175.510 -0.115 0.000 1.023 266 N CA 1.207 54.196 53.050 -0.101 0.000 0.852 266 N CB -0.073 38.368 38.487 -0.077 0.000 0.998 266 N HN 0.220 nan 8.380 nan 0.000 0.424 267 I N 0.279 120.752 120.570 -0.162 0.000 2.252 267 I HA -0.192 3.978 4.170 0.000 0.000 0.245 267 I C 2.674 178.703 176.117 -0.147 0.000 1.102 267 I CA 0.587 61.796 61.300 -0.150 0.000 1.385 267 I CB -0.425 37.476 38.000 -0.166 0.000 1.064 267 I HN 0.186 nan 8.210 nan 0.000 0.414 268 S N -0.186 115.392 115.700 -0.204 0.000 2.348 268 S HA -0.131 4.339 4.470 0.000 0.000 0.221 268 S C 1.077 175.655 174.600 -0.037 0.000 1.033 268 S CA 1.029 59.169 58.200 -0.100 0.000 1.010 268 S CB -0.072 63.101 63.200 -0.045 0.000 0.891 268 S HN 0.489 nan 8.310 nan 0.000 0.442 269 C N 3.709 122.985 119.300 -0.039 0.000 3.003 269 C HA 0.508 4.968 4.460 0.000 0.000 0.241 269 C C -2.381 172.593 174.990 -0.028 0.000 1.224 269 C CA -1.727 57.281 59.018 -0.017 0.000 1.560 269 C CB 0.237 27.983 27.740 0.009 0.000 1.768 269 C HN 0.512 nan 8.230 nan 0.000 0.440 270 P HA 0.248 nan 4.420 nan 0.000 0.272 270 P C 0.391 177.677 177.300 -0.023 0.000 1.223 270 P CA 0.469 63.549 63.100 -0.034 0.000 0.784 270 P CB 0.693 32.371 31.700 -0.037 0.000 0.923 271 T N 0.000 114.542 114.554 -0.021 0.000 3.816 271 T HA 0.000 4.350 4.350 0.000 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 271 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658