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_F 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 TEER 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 0.000 176.109 176.300 -0.319 0.000 1.140 1 M CA 0.000 55.103 55.300 -0.328 0.000 0.988 1 M CB 0.000 32.231 32.600 -0.614 0.000 1.302 2 L N 5.830 126.889 121.223 -0.273 0.000 2.376 2 L HA 0.755 5.095 4.340 -0.000 0.000 0.275 2 L C -2.168 174.555 176.870 -0.244 0.000 0.987 2 L CA -0.369 54.336 54.840 -0.226 0.000 0.828 2 L CB 1.751 43.744 42.059 -0.109 0.000 1.249 2 L HN 0.685 nan 8.230 nan 0.000 0.409 3 L N 4.787 125.860 121.223 -0.250 0.000 2.341 3 L HA 0.802 5.142 4.340 -0.000 0.000 0.278 3 L C 0.009 176.763 176.870 -0.192 0.000 1.005 3 L CA -0.607 54.137 54.840 -0.160 0.000 0.818 3 L CB 1.536 43.580 42.059 -0.024 0.000 1.259 3 L HN 0.761 nan 8.230 nan 0.000 0.418 4 A N 2.362 125.051 122.820 -0.217 0.000 2.289 4 A HA 0.561 4.881 4.320 -0.000 0.000 0.298 4 A C -0.976 176.559 177.584 -0.081 0.000 1.208 4 A CA -0.175 51.717 52.037 -0.242 0.000 0.845 4 A CB -0.038 18.760 19.000 -0.337 0.000 1.125 4 A HN 0.721 nan 8.150 nan 0.000 0.517 5 H N 3.032 121.983 119.070 -0.198 0.000 2.800 5 H HA 0.603 5.159 4.556 -0.000 0.000 0.322 5 H C -0.785 174.502 175.328 -0.069 0.000 0.979 5 H CA -1.163 54.841 56.048 -0.073 0.000 1.277 5 H CB 0.564 30.356 29.762 0.050 0.000 1.484 5 H HN 0.691 nan 8.280 nan 0.000 0.512 6 I N 1.120 121.796 120.570 0.177 0.000 3.023 6 I HA 0.805 4.975 4.170 -0.000 0.000 0.312 6 I C -0.678 175.492 176.117 0.087 0.000 1.056 6 I CA -0.982 60.332 61.300 0.024 0.000 1.033 6 I CB 2.256 40.260 38.000 0.005 0.000 1.233 6 I HN 0.461 nan 8.210 nan 0.000 0.462 7 S N 0.652 116.350 115.700 -0.004 0.000 2.565 7 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 7 S C -1.448 173.114 174.600 -0.064 0.000 1.153 7 S CA -0.409 57.809 58.200 0.029 0.000 0.835 7 S CB 1.156 64.367 63.200 0.018 0.000 1.122 7 S HN 0.938 nan 8.310 nan 0.000 0.462 8 D N 1.206 121.592 120.400 -0.024 0.000 2.737 8 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 8 D C 1.180 177.459 176.300 -0.036 0.000 1.157 8 D CA 1.213 55.171 54.000 -0.070 0.000 0.694 8 D CB -1.159 39.416 40.800 -0.374 0.000 1.021 8 D HN 0.628 nan 8.370 nan 0.000 0.420 9 T N -3.676 110.804 114.554 -0.123 0.000 2.867 9 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 9 T C 1.008 175.526 174.700 -0.303 0.000 1.057 9 T CA 1.221 63.133 62.100 -0.313 0.000 1.136 9 T CB -0.123 68.453 68.868 -0.486 0.000 0.874 9 T HN 0.609 nan 8.240 nan 0.000 0.466 10 H N 0.801 119.733 119.070 -0.230 0.000 2.713 10 H HA -0.120 4.435 4.556 -0.000 0.000 0.311 10 H C -0.684 174.515 175.328 -0.216 0.000 1.175 10 H CA 0.499 56.443 56.048 -0.174 0.000 1.143 10 H CB -2.277 27.430 29.762 -0.092 0.000 1.434 10 H HN 0.436 nan 8.280 nan 0.000 0.418 11 F N 0.627 120.521 119.950 -0.094 0.000 2.629 11 F HA 0.021 4.548 4.527 -0.000 0.000 0.369 11 F C 1.610 177.321 175.800 -0.149 0.000 1.125 11 F CA 0.940 58.866 58.000 -0.124 0.000 1.330 11 F CB 0.432 39.337 39.000 -0.158 0.000 1.071 11 F HN 0.027 nan 8.300 nan 0.000 0.595 12 R N 0.631 121.178 120.500 0.078 0.000 2.875 12 R HA 0.452 4.791 4.340 -0.000 0.000 0.251 12 R C -0.238 176.054 176.300 -0.013 0.000 1.123 12 R CA -0.798 55.294 56.100 -0.014 0.000 1.064 12 R CB 1.550 31.812 30.300 -0.063 0.000 1.205 12 R HN 0.725 nan 8.270 nan 0.000 0.503 13 S N 0.156 115.834 115.700 -0.038 0.000 2.596 13 S HA 0.189 4.659 4.470 -0.000 0.000 0.260 13 S C 0.412 174.997 174.600 -0.026 0.000 1.336 13 S CA -0.582 57.592 58.200 -0.043 0.000 0.993 13 S CB 0.823 64.000 63.200 -0.038 0.000 0.923 13 S HN 0.495 nan 8.310 nan 0.000 0.567 14 R N 0.064 120.547 120.500 -0.028 0.000 2.484 14 R HA 0.364 4.704 4.340 -0.000 0.000 0.293 14 R C 1.381 177.676 176.300 -0.008 0.000 1.023 14 R CA 1.181 57.270 56.100 -0.017 0.000 1.037 14 R CB -0.678 29.610 30.300 -0.021 0.000 0.951 14 R HN 1.278 nan 8.270 nan 0.000 0.418 15 G N 2.821 111.619 108.800 -0.003 0.000 2.148 15 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 15 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 15 G C -0.380 174.520 174.900 -0.001 0.000 0.981 15 G CA 0.215 45.315 45.100 0.001 0.000 0.670 15 G HN 0.586 nan 8.290 nan 0.000 0.528 16 E N 0.021 120.216 120.200 -0.008 0.000 2.227 16 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 16 E C 0.103 176.680 176.600 -0.037 0.000 0.907 16 E CA -0.551 55.839 56.400 -0.016 0.000 0.786 16 E CB 1.643 31.331 29.700 -0.020 0.000 1.191 16 E HN 0.393 nan 8.360 nan 0.000 0.411 17 K N 0.987 121.357 120.400 -0.050 0.000 2.208 17 K HA 0.425 4.745 4.320 -0.000 0.000 0.247 17 K C -0.154 176.333 176.600 -0.188 0.000 0.953 17 K CA -0.939 55.287 56.287 -0.103 0.000 0.837 17 K CB 1.956 34.420 32.500 -0.060 0.000 1.131 17 K HN 0.281 nan 8.250 nan 0.000 0.431 18 L N 4.367 125.376 121.223 -0.357 0.000 2.477 18 L HA -0.014 4.326 4.340 -0.000 0.000 0.272 18 L C -0.510 175.953 176.870 -0.679 0.000 1.157 18 L CA 0.425 54.876 54.840 -0.648 0.000 0.889 18 L CB -0.335 41.158 42.059 -0.943 0.000 1.158 18 L HN 0.766 nan 8.230 nan 0.000 0.473 19 Y N 2.752 122.915 120.300 -0.228 0.000 4.604 19 Y HA -0.256 4.294 4.550 -0.000 0.000 0.230 19 Y C 1.466 177.423 175.900 0.094 0.000 1.066 19 Y CA 0.957 59.000 58.100 -0.094 0.000 1.990 19 Y CB -2.378 35.991 38.460 -0.151 0.000 1.619 19 Y HN 0.872 nan 8.280 nan 0.000 0.649 20 G N -0.892 107.984 108.800 0.127 0.000 2.179 20 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 20 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 20 G C 0.475 175.526 174.900 0.252 0.000 0.977 20 G CA 0.592 45.799 45.100 0.178 0.000 0.641 20 G HN 1.167 nan 8.290 nan 0.000 0.533 21 F N -1.504 118.474 119.950 0.047 0.000 2.964 21 F HA 0.561 5.088 4.527 -0.000 0.000 0.371 21 F C 0.312 176.126 175.800 0.022 0.000 1.026 21 F CA -1.246 56.781 58.000 0.044 0.000 1.106 21 F CB 0.282 39.326 39.000 0.074 0.000 1.135 21 F HN 0.078 nan 8.300 nan 0.000 0.557 22 I N 3.229 123.483 120.570 -0.527 0.000 2.297 22 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 22 I C -0.284 175.685 176.117 -0.247 0.000 1.033 22 I CA -0.436 60.627 61.300 -0.394 0.000 1.253 22 I CB 0.699 38.356 38.000 -0.570 0.000 1.396 22 I HN -0.000 nan 8.210 nan 0.000 0.476 23 D N 6.829 127.161 120.400 -0.114 0.000 2.551 23 D HA 0.048 4.688 4.640 -0.000 0.000 0.223 23 D C 1.330 177.578 176.300 -0.087 0.000 1.144 23 D CA -0.125 53.830 54.000 -0.076 0.000 1.025 23 D CB 0.696 41.485 40.800 -0.018 0.000 1.085 23 D HN 0.434 nan 8.370 nan 0.000 0.506 24 V N 1.405 121.230 119.914 -0.147 0.000 2.407 24 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 24 V C 1.810 177.832 176.094 -0.120 0.000 1.055 24 V CA 1.147 63.346 62.300 -0.167 0.000 1.049 24 V CB -0.527 31.154 31.823 -0.237 0.000 0.662 24 V HN 0.241 nan 8.190 nan 0.000 0.455 25 N N 1.826 120.514 118.700 -0.020 0.000 2.106 25 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 25 N C 1.992 177.557 175.510 0.091 0.000 1.029 25 N CA 2.105 55.228 53.050 0.121 0.000 0.848 25 N CB -0.789 37.778 38.487 0.134 0.000 1.007 25 N HN 0.617 nan 8.380 nan 0.000 0.423 26 A N 0.988 123.832 122.820 0.040 0.000 1.902 26 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 26 A C 2.357 179.964 177.584 0.038 0.000 1.181 26 A CA 1.924 53.985 52.037 0.040 0.000 0.623 26 A CB -0.894 18.122 19.000 0.028 0.000 0.818 26 A HN 0.316 nan 8.150 nan 0.000 0.443 27 A N 0.262 123.088 122.820 0.009 0.000 1.902 27 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 27 A C 1.889 179.472 177.584 -0.001 0.000 1.181 27 A CA 1.853 53.893 52.037 0.004 0.000 0.623 27 A CB -0.835 18.151 19.000 -0.023 0.000 0.818 27 A HN 0.711 nan 8.150 nan 0.000 0.443 28 N N -0.048 118.632 118.700 -0.033 0.000 2.216 28 N HA 0.015 4.755 4.740 -0.000 0.000 0.183 28 N C 1.901 177.475 175.510 0.107 0.000 1.017 28 N CA 0.994 54.031 53.050 -0.021 0.000 0.861 28 N CB -0.245 38.105 38.487 -0.227 0.000 0.986 28 N HN 0.481 nan 8.380 nan 0.000 0.428 29 A N 0.971 123.869 122.820 0.131 0.000 1.933 29 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 29 A C 1.935 179.570 177.584 0.085 0.000 1.175 29 A CA 1.604 53.708 52.037 0.112 0.000 0.628 29 A CB -0.472 18.584 19.000 0.092 0.000 0.814 29 A HN 0.249 nan 8.150 nan 0.000 0.444 30 D N -0.073 120.375 120.400 0.081 0.000 2.097 30 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 30 D C 1.955 178.310 176.300 0.092 0.000 0.989 30 D CA 1.622 55.681 54.000 0.098 0.000 0.827 30 D CB -0.300 40.578 40.800 0.130 0.000 0.966 30 D HN 0.152 nan 8.370 nan 0.000 0.456 31 V N 0.298 120.252 119.914 0.067 0.000 2.287 31 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 31 V C 2.833 178.966 176.094 0.065 0.000 1.053 31 V CA 1.444 63.774 62.300 0.050 0.000 1.027 31 V CB -0.479 31.356 31.823 0.020 0.000 0.646 31 V HN 0.116 nan 8.190 nan 0.000 0.447 32 V N -0.447 119.516 119.914 0.082 0.000 2.332 32 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 32 V C 2.553 178.704 176.094 0.096 0.000 1.055 32 V CA 2.436 64.793 62.300 0.095 0.000 1.038 32 V CB -0.605 31.280 31.823 0.105 0.000 0.651 32 V HN 0.551 nan 8.190 nan 0.000 0.450 33 S N -1.127 114.623 115.700 0.083 0.000 2.402 33 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 33 S C 1.967 176.618 174.600 0.085 0.000 1.021 33 S CA 1.200 59.445 58.200 0.075 0.000 0.974 33 S CB -0.215 63.021 63.200 0.059 0.000 0.800 33 S HN 0.648 nan 8.310 nan 0.000 0.484 34 Q N 0.571 120.427 119.800 0.093 0.000 2.050 34 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 34 Q C 2.149 178.202 176.000 0.088 0.000 0.980 34 Q CA 1.127 56.989 55.803 0.099 0.000 0.840 34 Q CB -0.342 28.457 28.738 0.101 0.000 0.898 34 Q HN 0.480 nan 8.270 nan 0.000 0.424 35 L N 0.709 121.977 121.223 0.075 0.000 2.056 35 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 35 L C 1.898 178.913 176.870 0.241 0.000 1.078 35 L CA 0.713 55.586 54.840 0.055 0.000 0.749 35 L CB -0.467 41.585 42.059 -0.012 0.000 0.901 35 L HN 0.236 nan 8.230 nan 0.000 0.433 36 N N 0.350 119.202 118.700 0.253 0.000 2.289 36 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 36 N C 1.612 177.195 175.510 0.121 0.000 1.016 36 N CA 1.363 54.535 53.050 0.203 0.000 0.872 36 N CB -0.138 38.399 38.487 0.083 0.000 0.973 36 N HN 0.292 nan 8.380 nan 0.000 0.433 37 A N 0.173 123.055 122.820 0.104 0.000 2.251 37 A HA 0.190 4.510 4.320 -0.000 0.000 0.209 37 A C 0.703 178.335 177.584 0.080 0.000 1.187 37 A CA -0.245 51.835 52.037 0.073 0.000 0.823 37 A CB -0.209 18.826 19.000 0.058 0.000 0.846 37 A HN 0.147 nan 8.150 nan 0.000 0.486 38 L N 0.227 121.510 121.223 0.100 0.000 2.525 38 L HA 0.032 4.372 4.340 -0.000 0.000 0.278 38 L C 1.731 178.648 176.870 0.079 0.000 1.218 38 L CA -0.273 54.615 54.840 0.080 0.000 0.878 38 L CB 0.307 42.389 42.059 0.038 0.000 1.127 38 L HN 0.363 nan 8.230 nan 0.000 0.492 39 R N 1.376 121.916 120.500 0.066 0.000 2.073 39 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 39 R C 0.345 176.678 176.300 0.055 0.000 1.120 39 R CA 0.899 57.032 56.100 0.055 0.000 0.967 39 R CB 0.122 30.451 30.300 0.048 0.000 0.862 39 R HN 0.570 nan 8.270 nan 0.000 0.436 40 E N 1.465 121.699 120.200 0.057 0.000 1.993 40 E HA 0.094 4.444 4.350 -0.000 0.000 0.271 40 E C -0.865 175.768 176.600 0.055 0.000 1.008 40 E CA -0.218 56.213 56.400 0.052 0.000 0.814 40 E CB 0.504 30.235 29.700 0.051 0.000 1.098 40 E HN 0.035 nan 8.360 nan 0.000 0.407 41 R N 4.607 125.160 120.500 0.088 0.000 2.298 41 R HA 0.238 4.578 4.340 -0.000 0.000 0.310 41 R C -2.145 174.230 176.300 0.125 0.000 1.068 41 R CA -1.789 54.412 56.100 0.167 0.000 0.957 41 R CB 0.330 30.763 30.300 0.222 0.000 1.003 41 R HN 0.349 nan 8.270 nan 0.000 0.454 42 P HA -0.023 nan 4.420 nan 0.000 0.270 42 P C -0.113 177.244 177.300 0.095 0.000 1.223 42 P CA -0.152 62.900 63.100 -0.081 0.000 0.785 42 P CB 0.665 32.141 31.700 -0.373 0.000 0.923 43 D N -0.367 120.078 120.400 0.074 0.000 2.234 43 D HA 0.128 4.768 4.640 -0.000 0.000 0.205 43 D C 0.607 177.049 176.300 0.236 0.000 0.962 43 D CA 1.113 55.234 54.000 0.202 0.000 0.855 43 D CB 0.333 41.296 40.800 0.272 0.000 0.951 43 D HN 0.434 nan 8.370 nan 0.000 0.500 44 A N -0.273 122.617 122.820 0.117 0.000 2.601 44 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 44 A C -1.502 176.052 177.584 -0.050 0.000 1.075 44 A CA -0.589 51.518 52.037 0.117 0.000 0.671 44 A CB 1.500 20.698 19.000 0.329 0.000 1.277 44 A HN -0.115 nan 8.150 nan 0.000 0.417 45 V N 0.967 120.840 119.914 -0.069 0.000 2.448 45 V HA 0.527 4.646 4.120 -0.000 0.000 0.295 45 V C -0.362 175.704 176.094 -0.048 0.000 1.025 45 V CA -0.574 61.660 62.300 -0.110 0.000 0.859 45 V CB 1.516 33.252 31.823 -0.146 0.000 0.988 45 V HN 0.717 nan 8.190 nan 0.000 0.431 46 V N 5.551 125.441 119.914 -0.041 0.000 2.439 46 V HA 0.475 4.595 4.120 -0.000 0.000 0.282 46 V C -0.178 175.950 176.094 0.057 0.000 1.039 46 V CA -0.494 61.759 62.300 -0.079 0.000 0.913 46 V CB 1.820 33.407 31.823 -0.393 0.000 0.983 46 V HN 0.617 nan 8.190 nan 0.000 0.460 47 V N 3.974 123.937 119.914 0.082 0.000 2.376 47 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 47 V C 0.474 176.715 176.094 0.246 0.000 1.015 47 V CA -0.351 62.056 62.300 0.177 0.000 0.834 47 V CB 1.644 33.551 31.823 0.140 0.000 1.001 47 V HN 0.966 nan 8.190 nan 0.000 0.428 48 S N 2.729 118.639 115.700 0.349 0.000 2.945 48 S HA 0.636 5.106 4.470 -0.000 0.000 0.227 48 S C 0.684 175.533 174.600 0.415 0.000 1.353 48 S CA 0.068 58.518 58.200 0.417 0.000 1.236 48 S CB 0.001 63.562 63.200 0.600 0.000 1.069 48 S HN 1.869 nan 8.310 nan 0.000 0.509 49 G N 1.061 110.040 108.800 0.297 0.000 2.712 49 G HA2 0.051 4.011 3.960 -0.000 0.000 0.683 49 G HA3 0.051 4.011 3.960 -0.000 0.000 0.683 49 G C -0.669 174.242 174.900 0.018 0.000 1.320 49 G CA -0.474 44.707 45.100 0.135 0.000 0.847 49 G HN 0.453 nan 8.290 nan 0.000 0.553 50 D N -0.980 119.279 120.400 -0.236 0.000 2.740 50 D HA -0.164 4.476 4.640 -0.000 0.000 0.231 50 D C 1.700 177.872 176.300 -0.214 0.000 1.194 50 D CA 1.193 55.046 54.000 -0.244 0.000 0.673 50 D CB -0.793 39.816 40.800 -0.319 0.000 0.995 50 D HN 0.652 nan 8.370 nan 0.000 0.411 51 I N -1.013 119.569 120.570 0.019 0.000 2.286 51 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 51 I C 1.559 177.708 176.117 0.053 0.000 1.104 51 I CA 0.913 62.280 61.300 0.112 0.000 1.397 51 I CB -0.072 38.081 38.000 0.255 0.000 1.072 51 I HN 0.158 nan 8.210 nan 0.000 0.417 52 V N -2.337 117.521 119.914 -0.094 0.000 3.096 52 V HA 0.372 4.492 4.120 -0.000 0.000 0.319 52 V C 0.513 176.515 176.094 -0.153 0.000 1.103 52 V CA -0.646 61.544 62.300 -0.184 0.000 1.016 52 V CB 1.719 33.219 31.823 -0.538 0.000 1.090 52 V HN 0.078 nan 8.190 nan 0.000 0.449 53 N N 0.092 118.757 118.700 -0.058 0.000 2.402 53 N HA 0.075 4.815 4.740 -0.000 0.000 0.174 53 N C 0.975 176.620 175.510 0.225 0.000 1.027 53 N CA 1.652 54.766 53.050 0.107 0.000 0.891 53 N CB 0.154 38.699 38.487 0.098 0.000 1.016 53 N HN 0.796 nan 8.380 nan 0.000 0.439 54 C N -0.954 118.398 119.300 0.086 0.000 3.491 54 C HA 0.560 5.020 4.460 -0.000 0.000 0.298 54 C C 1.143 176.173 174.990 0.067 0.000 1.424 54 C CA -0.151 58.921 59.018 0.090 0.000 1.772 54 C CB -0.366 27.407 27.740 0.055 0.000 2.447 54 C HN 0.573 nan 8.230 nan 0.000 0.670 55 G N 2.076 110.906 108.800 0.050 0.000 2.198 55 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 55 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 55 G C -0.074 174.924 174.900 0.163 0.000 1.025 55 G CA 0.001 45.187 45.100 0.144 0.000 0.769 55 G HN 0.643 nan 8.290 nan 0.000 0.507 56 R N -0.245 120.275 120.500 0.032 0.000 2.428 56 R HA 0.401 4.741 4.340 -0.000 0.000 0.294 56 R C -1.335 175.000 176.300 0.057 0.000 1.000 56 R CA -1.834 54.295 56.100 0.049 0.000 0.960 56 R CB 1.341 31.643 30.300 0.003 0.000 1.076 56 R HN -0.004 nan 8.270 nan 0.000 0.475 57 P HA -0.153 nan 4.420 nan 0.000 0.218 57 P C 0.276 177.476 177.300 -0.168 0.000 1.148 57 P CA 1.245 64.361 63.100 0.027 0.000 0.822 57 P CB 0.362 32.149 31.700 0.146 0.000 0.784 58 E N 0.022 120.171 120.200 -0.085 0.000 2.153 58 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 58 E C 1.927 178.428 176.600 -0.165 0.000 0.988 58 E CA 1.104 57.442 56.400 -0.102 0.000 0.811 58 E CB -0.643 29.029 29.700 -0.048 0.000 0.746 58 E HN 0.456 nan 8.360 nan 0.000 0.466 59 E N -0.563 119.519 120.200 -0.197 0.000 2.107 59 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 59 E C 1.582 177.941 176.600 -0.401 0.000 0.982 59 E CA 0.771 57.016 56.400 -0.259 0.000 0.809 59 E CB -0.160 29.372 29.700 -0.280 0.000 0.756 59 E HN 0.345 nan 8.360 nan 0.000 0.459 60 Y N 1.645 121.712 120.300 -0.389 0.000 2.274 60 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 60 Y C 2.337 177.867 175.900 -0.617 0.000 1.145 60 Y CA 1.175 58.928 58.100 -0.578 0.000 1.203 60 Y CB -0.255 37.691 38.460 -0.858 0.000 0.984 60 Y HN 0.051 nan 8.280 nan 0.000 0.533 61 Q N -0.672 118.847 119.800 -0.468 0.000 2.096 61 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 61 Q C 2.346 178.227 176.000 -0.197 0.000 0.982 61 Q CA 1.999 57.674 55.803 -0.213 0.000 0.850 61 Q CB -0.399 28.273 28.738 -0.110 0.000 0.901 61 Q HN 0.330 nan 8.270 nan 0.000 0.422 62 V N 0.695 120.456 119.914 -0.256 0.000 2.358 62 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 62 V C 2.239 177.963 176.094 -0.617 0.000 1.047 62 V CA 1.684 63.797 62.300 -0.313 0.000 1.035 62 V CB -0.941 30.756 31.823 -0.210 0.000 0.658 62 V HN 0.397 nan 8.190 nan 0.000 0.452 63 A N -0.086 122.261 122.820 -0.789 0.000 1.908 63 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 63 A C 2.440 179.684 177.584 -0.566 0.000 1.181 63 A CA 2.054 53.428 52.037 -1.104 0.000 0.627 63 A CB -0.585 18.058 19.000 -0.596 0.000 0.818 63 A HN 0.428 nan 8.150 nan 0.000 0.445 64 R N -0.532 119.784 120.500 -0.307 0.000 2.075 64 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 64 R C 2.455 178.662 176.300 -0.155 0.000 1.126 64 R CA 1.758 57.762 56.100 -0.159 0.000 0.963 64 R CB -0.329 29.958 30.300 -0.022 0.000 0.858 64 R HN 0.792 nan 8.270 nan 0.000 0.435 65 Q N 0.384 120.079 119.800 -0.175 0.000 2.020 65 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 65 Q C 2.119 178.037 176.000 -0.138 0.000 0.982 65 Q CA 1.785 57.509 55.803 -0.132 0.000 0.838 65 Q CB -0.070 28.600 28.738 -0.114 0.000 0.899 65 Q HN 0.396 nan 8.270 nan 0.000 0.423 66 I N 0.482 120.919 120.570 -0.223 0.000 2.193 66 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 66 I C 2.301 178.384 176.117 -0.057 0.000 1.084 66 I CA 0.773 62.001 61.300 -0.121 0.000 1.365 66 I CB -0.197 37.758 38.000 -0.076 0.000 1.064 66 I HN 0.263 nan 8.210 nan 0.000 0.410 67 L N 0.529 121.683 121.223 -0.115 0.000 2.131 67 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 67 L C 2.590 179.437 176.870 -0.038 0.000 1.092 67 L CA 1.364 56.188 54.840 -0.028 0.000 0.759 67 L CB -1.110 40.926 42.059 -0.039 0.000 0.903 67 L HN 0.332 nan 8.230 nan 0.000 0.435 68 G N -0.396 108.361 108.800 -0.072 0.000 2.498 68 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 68 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 68 G C 1.632 176.507 174.900 -0.041 0.000 1.119 68 G CA 0.947 46.012 45.100 -0.060 0.000 0.766 68 G HN 0.521 nan 8.290 nan 0.000 0.552 69 S N -0.573 115.111 115.700 -0.027 0.000 2.575 69 S HA 0.319 4.789 4.470 -0.000 0.000 0.215 69 S C 0.827 175.429 174.600 0.003 0.000 0.966 69 S CA -0.533 57.658 58.200 -0.016 0.000 0.911 69 S CB -0.068 63.126 63.200 -0.009 0.000 0.780 69 S HN 0.155 nan 8.310 nan 0.000 0.514 70 L N 2.809 124.050 121.223 0.030 0.000 2.455 70 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 70 L C 0.204 177.082 176.870 0.013 0.000 1.174 70 L CA -0.402 54.493 54.840 0.093 0.000 0.869 70 L CB 0.235 42.390 42.059 0.160 0.000 1.130 70 L HN 0.181 nan 8.230 nan 0.000 0.474 71 N N 3.723 122.345 118.700 -0.130 0.000 2.802 71 N HA 0.183 4.923 4.740 -0.000 0.000 0.288 71 N C -1.380 173.733 175.510 -0.662 0.000 1.268 71 N CA 0.151 52.976 53.050 -0.376 0.000 1.035 71 N CB -0.099 38.149 38.487 -0.398 0.000 1.353 71 N HN 0.363 nan 8.380 nan 0.000 0.522 72 Y N -0.883 119.392 120.300 -0.043 0.000 2.571 72 Y HA 0.379 4.929 4.550 -0.000 0.000 0.341 72 Y C -2.201 173.648 175.900 -0.085 0.000 1.076 72 Y CA -2.282 55.790 58.100 -0.047 0.000 1.029 72 Y CB 1.036 39.472 38.460 -0.040 0.000 1.308 72 Y HN -0.025 nan 8.280 nan 0.000 0.461 73 P HA 0.180 nan 4.420 nan 0.000 0.265 73 P C -1.039 176.121 177.300 -0.234 0.000 1.193 73 P CA 0.251 63.286 63.100 -0.109 0.000 0.765 73 P CB 0.465 32.112 31.700 -0.088 0.000 0.823 74 L N 3.374 124.364 121.223 -0.388 0.000 2.334 74 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 74 L C -0.614 175.810 176.870 -0.744 0.000 1.014 74 L CA -0.879 53.720 54.840 -0.401 0.000 0.815 74 L CB 1.154 43.090 42.059 -0.205 0.000 1.268 74 L HN 0.321 nan 8.230 nan 0.000 0.428 75 Y N 3.205 123.345 120.300 -0.266 0.000 2.338 75 Y HA 0.575 5.125 4.550 -0.000 0.000 0.328 75 Y C -0.345 175.337 175.900 -0.363 0.000 0.965 75 Y CA -0.553 57.220 58.100 -0.544 0.000 1.208 75 Y CB 1.412 39.157 38.460 -1.191 0.000 1.132 75 Y HN 0.296 nan 8.280 nan 0.000 0.469 76 L N 5.863 127.038 121.223 -0.080 0.000 2.346 76 L HA 0.746 5.085 4.340 -0.000 0.000 0.276 76 L C -0.337 176.706 176.870 0.289 0.000 1.006 76 L CA -1.012 53.904 54.840 0.127 0.000 0.817 76 L CB 1.933 44.059 42.059 0.112 0.000 1.272 76 L HN 0.563 nan 8.230 nan 0.000 0.421 77 I N -0.129 120.653 120.570 0.353 0.000 2.934 77 I HA 0.739 4.909 4.170 -0.000 0.000 0.306 77 I C -2.831 173.354 176.117 0.113 0.000 1.110 77 I CA -2.640 58.797 61.300 0.228 0.000 1.019 77 I CB 2.521 40.654 38.000 0.221 0.000 1.227 77 I HN 0.244 nan 8.210 nan 0.000 0.434 78 P HA 0.459 nan 4.420 nan 0.000 0.278 78 P C -0.469 176.693 177.300 -0.231 0.000 1.258 78 P CA -0.153 62.702 63.100 -0.409 0.000 0.811 78 P CB 1.318 32.565 31.700 -0.754 0.000 1.063 79 G N 0.264 108.869 108.800 -0.325 0.000 3.013 79 G HA2 0.239 4.199 3.960 -0.000 0.000 0.278 79 G HA3 0.239 4.199 3.960 -0.000 0.000 0.278 79 G C 0.705 175.486 174.900 -0.198 0.000 1.353 79 G CA -0.696 43.971 45.100 -0.722 0.000 1.043 79 G HN 0.516 nan 8.290 nan 0.000 0.523 80 N N -0.742 117.941 118.700 -0.028 0.000 2.289 80 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 80 N C 1.098 176.640 175.510 0.053 0.000 1.016 80 N CA 1.328 54.451 53.050 0.120 0.000 0.872 80 N CB -0.396 38.243 38.487 0.253 0.000 0.973 80 N HN 0.650 nan 8.380 nan 0.000 0.433 81 H N -0.023 119.068 119.070 0.035 0.000 2.547 81 H HA 0.118 4.674 4.556 -0.000 0.000 0.272 81 H C -0.198 175.155 175.328 0.041 0.000 0.989 81 H CA 0.184 56.259 56.048 0.045 0.000 1.214 81 H CB 0.295 30.061 29.762 0.007 0.000 1.389 81 H HN 0.307 nan 8.280 nan 0.000 0.577 82 D N 1.302 121.794 120.400 0.154 0.000 2.339 82 D HA 0.001 4.641 4.640 -0.000 0.000 0.245 82 D C 0.146 176.585 176.300 0.231 0.000 1.115 82 D CA 0.195 54.352 54.000 0.262 0.000 0.917 82 D CB 1.542 42.523 40.800 0.303 0.000 1.192 82 D HN 0.238 nan 8.370 nan 0.000 0.428 83 D N 1.202 121.815 120.400 0.355 0.000 2.303 83 D HA 0.067 4.707 4.640 -0.000 0.000 0.236 83 D C 0.574 176.963 176.300 0.147 0.000 1.068 83 D CA -0.433 53.692 54.000 0.210 0.000 0.830 83 D CB 1.183 42.125 40.800 0.238 0.000 1.109 83 D HN 0.156 nan 8.370 nan 0.000 0.496 84 K N 2.242 122.675 120.400 0.055 0.000 2.009 84 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 84 K C 1.924 178.544 176.600 0.034 0.000 1.049 84 K CA 1.700 57.987 56.287 0.000 0.000 0.929 84 K CB -0.014 32.463 32.500 -0.039 0.000 0.714 84 K HN 0.489 nan 8.250 nan 0.000 0.440 85 A N 1.259 124.094 122.820 0.025 0.000 1.902 85 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 85 A C 2.140 179.717 177.584 -0.011 0.000 1.181 85 A CA 1.328 53.371 52.037 0.010 0.000 0.623 85 A CB -0.631 18.375 19.000 0.010 0.000 0.818 85 A HN 0.168 nan 8.150 nan 0.000 0.443 86 L N -2.264 118.942 121.223 -0.030 0.000 2.109 86 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 86 L C 2.456 179.064 176.870 -0.436 0.000 1.086 86 L CA 1.295 56.056 54.840 -0.132 0.000 0.760 86 L CB -0.550 41.459 42.059 -0.084 0.000 0.910 86 L HN 0.484 nan 8.230 nan 0.000 0.437 87 F N 0.855 120.415 119.950 -0.649 0.000 2.065 87 F HA -0.313 4.214 4.527 -0.000 0.000 0.298 87 F C 2.296 177.951 175.800 -0.242 0.000 1.112 87 F CA 1.890 59.576 58.000 -0.523 0.000 1.212 87 F CB -0.244 38.667 39.000 -0.148 0.000 0.975 87 F HN -0.083 nan 8.300 nan 0.000 0.476 88 L N 0.560 121.893 121.223 0.184 0.000 2.093 88 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 88 L C 2.426 179.262 176.870 -0.057 0.000 1.085 88 L CA 2.139 57.034 54.840 0.092 0.000 0.755 88 L CB -0.912 41.194 42.059 0.079 0.000 0.904 88 L HN 0.367 nan 8.230 nan 0.000 0.435 89 E N -1.504 118.633 120.200 -0.106 0.000 2.077 89 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 89 E C 1.926 178.340 176.600 -0.310 0.000 0.989 89 E CA 1.704 57.978 56.400 -0.209 0.000 0.800 89 E CB -0.225 29.326 29.700 -0.248 0.000 0.746 89 E HN 0.657 nan 8.360 nan 0.000 0.452 90 Y N -0.426 119.732 120.300 -0.238 0.000 2.397 90 Y HA 0.104 4.654 4.550 -0.000 0.000 0.292 90 Y C 1.854 177.621 175.900 -0.223 0.000 1.115 90 Y CA 0.583 58.557 58.100 -0.210 0.000 1.208 90 Y CB 0.466 38.808 38.460 -0.198 0.000 1.046 90 Y HN 0.027 nan 8.280 nan 0.000 0.552 91 L N -0.724 120.394 121.223 -0.176 0.000 2.638 91 L HA 0.048 4.388 4.340 -0.000 0.000 0.232 91 L C 2.227 178.990 176.870 -0.179 0.000 1.099 91 L CA 0.122 54.807 54.840 -0.258 0.000 0.883 91 L CB -0.189 41.512 42.059 -0.596 0.000 1.136 91 L HN 0.098 nan 8.230 nan 0.000 0.492 92 Q N 1.786 121.516 119.800 -0.116 0.000 2.096 92 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 92 Q C -0.609 175.349 176.000 -0.070 0.000 0.982 92 Q CA 1.991 57.758 55.803 -0.060 0.000 0.850 92 Q CB -0.958 27.758 28.738 -0.036 0.000 0.901 92 Q HN 0.299 nan 8.270 nan 0.000 0.422 93 P HA -0.121 nan 4.420 nan 0.000 0.219 93 P C 1.143 178.394 177.300 -0.082 0.000 1.146 93 P CA 1.092 64.147 63.100 -0.075 0.000 0.808 93 P CB -0.165 31.488 31.700 -0.077 0.000 0.779 94 L N -2.656 118.508 121.223 -0.099 0.000 2.341 94 L HA 0.027 4.367 4.340 -0.000 0.000 0.214 94 L C 0.953 177.744 176.870 -0.132 0.000 1.115 94 L CA 0.500 55.273 54.840 -0.112 0.000 0.820 94 L CB -0.101 41.885 42.059 -0.121 0.000 0.944 94 L HN 0.031 nan 8.230 nan 0.000 0.452 95 C N 0.497 119.730 119.300 -0.111 0.000 3.493 95 C HA 0.336 4.796 4.460 -0.000 0.000 0.228 95 C C -1.625 173.340 174.990 -0.040 0.000 1.227 95 C CA -1.081 57.875 59.018 -0.104 0.000 1.291 95 C CB 0.118 27.802 27.740 -0.092 0.000 1.820 95 C HN 0.047 nan 8.230 nan 0.000 0.547 96 P HA -0.069 nan 4.420 nan 0.000 0.223 96 P C 1.258 178.568 177.300 0.017 0.000 1.151 96 P CA 1.227 64.320 63.100 -0.012 0.000 0.787 96 P CB 0.160 31.849 31.700 -0.018 0.000 0.788 97 Q N -0.588 119.236 119.800 0.041 0.000 2.368 97 Q HA -0.065 4.275 4.340 -0.000 0.000 0.210 97 Q C 1.839 177.877 176.000 0.064 0.000 0.982 97 Q CA 0.940 56.791 55.803 0.080 0.000 0.884 97 Q CB -1.024 27.806 28.738 0.153 0.000 0.933 97 Q HN 0.303 nan 8.270 nan 0.000 0.460 98 L N -1.085 120.166 121.223 0.046 0.000 2.376 98 L HA 0.051 4.391 4.340 -0.000 0.000 0.219 98 L C 1.121 177.990 176.870 -0.001 0.000 1.133 98 L CA 0.430 55.286 54.840 0.028 0.000 0.816 98 L CB -0.615 41.484 42.059 0.067 0.000 0.933 98 L HN 0.411 nan 8.230 nan 0.000 0.449 99 G N -0.140 108.665 108.800 0.009 0.000 2.548 99 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.208 99 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.208 99 G C 0.205 175.103 174.900 -0.002 0.000 1.308 99 G CA -0.127 44.973 45.100 -0.000 0.000 0.924 99 G HN 0.235 nan 8.290 nan 0.000 0.540 100 S N -0.941 114.755 115.700 -0.007 0.000 2.846 100 S HA 0.461 4.931 4.470 -0.000 0.000 0.249 100 S C -0.288 174.304 174.600 -0.013 0.000 1.028 100 S CA 0.953 59.147 58.200 -0.010 0.000 1.043 100 S CB 0.899 64.091 63.200 -0.013 0.000 0.990 100 S HN 0.947 nan 8.310 nan 0.000 0.564 101 D N 1.800 122.190 120.400 -0.016 0.000 2.441 101 D HA 0.655 5.295 4.640 -0.000 0.000 0.231 101 D C 1.005 177.292 176.300 -0.023 0.000 1.073 101 D CA -0.365 53.623 54.000 -0.019 0.000 0.850 101 D CB 1.505 42.292 40.800 -0.022 0.000 1.062 101 D HN 0.107 nan 8.370 nan 0.000 0.524 102 A N 4.088 126.898 122.820 -0.016 0.000 2.070 102 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 102 A C 1.613 179.176 177.584 -0.035 0.000 1.159 102 A CA 1.167 53.195 52.037 -0.016 0.000 0.656 102 A CB -0.445 18.551 19.000 -0.005 0.000 0.800 102 A HN 0.723 nan 8.150 nan 0.000 0.453 103 N N -0.713 117.969 118.700 -0.030 0.000 2.467 103 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 103 N C -0.275 175.209 175.510 -0.043 0.000 1.106 103 N CA 0.489 53.521 53.050 -0.030 0.000 0.892 103 N CB 0.085 38.563 38.487 -0.015 0.000 0.969 103 N HN 0.537 nan 8.380 nan 0.000 0.454 104 N N 0.104 118.767 118.700 -0.061 0.000 2.622 104 N HA 0.219 4.959 4.740 -0.000 0.000 0.304 104 N C -1.222 174.205 175.510 -0.139 0.000 1.844 104 N CA -0.154 52.839 53.050 -0.096 0.000 0.886 104 N CB 0.674 39.112 38.487 -0.082 0.000 1.366 104 N HN -0.006 nan 8.380 nan 0.000 0.491 105 M N 1.968 121.493 119.600 -0.125 0.000 2.194 105 M HA 0.284 4.763 4.480 -0.000 0.000 0.347 105 M C 0.154 176.347 176.300 -0.178 0.000 1.439 105 M CA 0.381 55.608 55.300 -0.121 0.000 1.131 105 M CB 0.161 32.708 32.600 -0.088 0.000 1.733 105 M HN 0.255 nan 8.290 nan 0.000 0.467 106 R N 2.827 123.184 120.500 -0.239 0.000 2.712 106 R HA 0.831 5.171 4.340 -0.000 0.000 0.272 106 R C -1.656 174.494 176.300 -0.250 0.000 1.032 106 R CA -1.106 54.791 56.100 -0.337 0.000 0.874 106 R CB 1.168 30.980 30.300 -0.813 0.000 1.256 106 R HN 0.861 nan 8.270 nan 0.000 0.468 107 C N -0.834 118.443 119.300 -0.038 0.000 3.285 107 C HA 0.953 5.413 4.460 -0.000 0.000 0.325 107 C C -0.780 174.526 174.990 0.528 0.000 1.304 107 C CA -0.375 58.770 59.018 0.212 0.000 1.319 107 C CB 1.397 29.257 27.740 0.201 0.000 1.640 107 C HN 1.153 nan 8.230 nan 0.000 0.477 108 A N 1.166 124.311 122.820 0.541 0.000 2.350 108 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 108 A C -0.959 176.779 177.584 0.257 0.000 1.118 108 A CA -0.541 51.746 52.037 0.416 0.000 0.783 108 A CB 1.291 20.466 19.000 0.292 0.000 1.236 108 A HN 1.619 nan 8.150 nan 0.000 0.457 109 V N 1.884 121.916 119.914 0.197 0.000 2.487 109 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 109 V C -0.338 175.817 176.094 0.101 0.000 1.028 109 V CA -0.143 62.234 62.300 0.128 0.000 0.860 109 V CB 1.723 33.590 31.823 0.074 0.000 0.991 109 V HN 1.016 nan 8.190 nan 0.000 0.427 110 D N 1.383 121.804 120.400 0.036 0.000 2.440 110 D HA 0.115 4.755 4.640 -0.000 0.000 0.216 110 D C 1.113 177.370 176.300 -0.071 0.000 1.150 110 D CA 0.088 54.095 54.000 0.010 0.000 0.832 110 D CB 0.448 41.250 40.800 0.003 0.000 0.992 110 D HN 0.542 nan 8.370 nan 0.000 0.502 111 D N -0.465 119.788 120.400 -0.247 0.000 2.264 111 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 111 D C 0.241 176.242 176.300 -0.499 0.000 0.966 111 D CA 0.844 54.535 54.000 -0.516 0.000 0.864 111 D CB 0.157 40.373 40.800 -0.973 0.000 0.933 111 D HN 0.262 nan 8.370 nan 0.000 0.499 112 F N -0.799 119.198 119.950 0.078 0.000 2.631 112 F HA 0.562 5.088 4.527 -0.000 0.000 0.350 112 F C 1.541 177.386 175.800 0.076 0.000 1.080 112 F CA -1.229 56.817 58.000 0.077 0.000 1.026 112 F CB 0.443 39.499 39.000 0.093 0.000 1.347 112 F HN -0.285 nan 8.300 nan 0.000 0.501 113 A N -0.534 122.460 122.820 0.290 0.000 1.972 113 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 113 A C 0.818 178.516 177.584 0.190 0.000 1.169 113 A CA 1.340 53.487 52.037 0.184 0.000 0.635 113 A CB -0.903 18.187 19.000 0.149 0.000 0.810 113 A HN 0.594 nan 8.150 nan 0.000 0.446 114 T N -0.007 114.710 114.554 0.273 0.000 2.794 114 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 114 T C -0.038 174.825 174.700 0.270 0.000 0.987 114 T CA -0.566 61.698 62.100 0.273 0.000 0.993 114 T CB 1.379 70.520 68.868 0.455 0.000 0.939 114 T HN 0.453 nan 8.240 nan 0.000 0.449 115 R N 3.064 123.646 120.500 0.137 0.000 2.491 115 R HA 0.372 4.712 4.340 -0.000 0.000 0.283 115 R C -1.030 175.315 176.300 0.076 0.000 1.072 115 R CA -0.005 56.151 56.100 0.094 0.000 1.048 115 R CB 0.029 30.326 30.300 -0.006 0.000 0.983 115 R HN 0.562 nan 8.270 nan 0.000 0.450 116 L N 6.177 127.464 121.223 0.107 0.000 2.333 116 L HA 0.451 4.791 4.340 -0.000 0.000 0.280 116 L C -0.833 175.995 176.870 -0.069 0.000 1.004 116 L CA -0.822 54.032 54.840 0.024 0.000 0.820 116 L CB 1.470 43.621 42.059 0.153 0.000 1.247 116 L HN 0.501 nan 8.230 nan 0.000 0.416 117 L N 3.671 124.784 121.223 -0.183 0.000 2.325 117 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 117 L C -1.049 175.781 176.870 -0.067 0.000 1.004 117 L CA -0.270 54.589 54.840 0.031 0.000 0.823 117 L CB 1.437 43.533 42.059 0.061 0.000 1.236 117 L HN 0.370 nan 8.230 nan 0.000 0.415 118 F N 4.646 124.769 119.950 0.288 0.000 2.426 118 F HA 0.637 5.164 4.527 -0.000 0.000 0.348 118 F C 0.320 176.167 175.800 0.078 0.000 1.124 118 F CA -0.732 57.391 58.000 0.205 0.000 1.008 118 F CB 1.554 40.642 39.000 0.145 0.000 1.139 118 F HN 0.281 nan 8.300 nan 0.000 0.452 119 I N -1.130 119.573 120.570 0.222 0.000 3.002 119 I HA 0.669 4.838 4.170 -0.000 0.000 0.310 119 I C -1.472 174.691 176.117 0.077 0.000 1.087 119 I CA -0.966 60.377 61.300 0.072 0.000 1.017 119 I CB 2.352 40.390 38.000 0.064 0.000 1.226 119 I HN 0.275 nan 8.210 nan 0.000 0.443 120 D N 2.202 122.602 120.400 0.001 0.000 2.392 120 D HA 0.299 4.939 4.640 -0.000 0.000 0.228 120 D C 0.500 176.818 176.300 0.030 0.000 1.074 120 D CA -0.406 53.589 54.000 -0.008 0.000 0.838 120 D CB 1.533 42.278 40.800 -0.093 0.000 1.067 120 D HN 0.637 nan 8.370 nan 0.000 0.511 121 S N 1.357 117.121 115.700 0.107 0.000 2.556 121 S HA 0.080 4.550 4.470 -0.000 0.000 0.216 121 S C 0.810 175.462 174.600 0.087 0.000 0.970 121 S CA -0.509 57.751 58.200 0.101 0.000 0.912 121 S CB -0.367 62.934 63.200 0.167 0.000 0.790 121 S HN 0.373 nan 8.310 nan 0.000 0.504 122 S N 1.569 117.339 115.700 0.117 0.000 2.592 122 S HA 0.556 5.026 4.470 -0.000 0.000 0.271 122 S C -0.180 174.451 174.600 0.053 0.000 1.326 122 S CA -0.751 57.520 58.200 0.119 0.000 1.024 122 S CB 1.031 64.281 63.200 0.082 0.000 0.921 122 S HN 0.393 nan 8.310 nan 0.000 0.527 123 R N 0.966 121.490 120.500 0.040 0.000 2.538 123 R HA 0.508 4.848 4.340 -0.000 0.000 0.292 123 R C -0.595 175.701 176.300 -0.006 0.000 1.008 123 R CA -0.502 55.606 56.100 0.013 0.000 0.896 123 R CB 1.734 32.035 30.300 0.002 0.000 1.187 123 R HN 0.961 nan 8.270 nan 0.000 0.440 124 A N 1.361 124.171 122.820 -0.016 0.000 2.540 124 A HA 0.402 4.722 4.320 -0.000 0.000 0.239 124 A C 1.231 178.798 177.584 -0.029 0.000 1.061 124 A CA 1.181 53.210 52.037 -0.014 0.000 0.758 124 A CB -0.078 18.914 19.000 -0.014 0.000 0.991 124 A HN 1.140 nan 8.150 nan 0.000 0.502 125 G N 0.469 109.258 108.800 -0.017 0.000 2.195 125 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.246 125 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.246 125 G C 0.466 175.354 174.900 -0.020 0.000 0.984 125 G CA 0.938 46.024 45.100 -0.023 0.000 0.633 125 G HN 1.948 nan 8.290 nan 0.000 0.525 126 T N -1.408 113.140 114.554 -0.010 0.000 2.883 126 T HA 0.627 4.976 4.350 -0.000 0.000 0.301 126 T C 1.172 175.906 174.700 0.056 0.000 1.158 126 T CA 0.817 62.922 62.100 0.008 0.000 1.007 126 T CB 1.572 70.430 68.868 -0.017 0.000 1.186 126 T HN 0.245 nan 8.240 nan 0.000 0.499 127 S N 1.196 116.955 115.700 0.099 0.000 2.496 127 S HA 0.169 4.639 4.470 -0.000 0.000 0.224 127 S C 0.733 175.517 174.600 0.306 0.000 0.996 127 S CA 0.328 58.658 58.200 0.215 0.000 0.927 127 S CB -0.055 63.278 63.200 0.222 0.000 0.774 127 S HN 0.512 nan 8.310 nan 0.000 0.524 128 K N 1.554 122.044 120.400 0.150 0.000 2.258 128 K HA 0.346 4.666 4.320 -0.000 0.000 0.264 128 K C 0.674 177.120 176.600 -0.257 0.000 1.007 128 K CA -0.188 56.137 56.287 0.063 0.000 0.941 128 K CB 0.440 32.975 32.500 0.058 0.000 0.966 128 K HN 0.227 nan 8.250 nan 0.000 0.480 129 G N 1.047 109.461 108.800 -0.643 0.000 2.537 129 G HA2 0.238 4.198 3.960 -0.000 0.000 0.273 129 G HA3 0.238 4.198 3.960 -0.000 0.000 0.273 129 G C -1.447 173.384 174.900 -0.115 0.000 1.189 129 G CA -0.506 44.035 45.100 -0.932 0.000 0.881 129 G HN 0.673 nan 8.290 nan 0.000 0.535 130 W N 1.821 122.948 121.300 -0.288 0.000 3.615 130 W HA 0.391 5.051 4.660 -0.000 0.000 0.319 130 W C -1.900 174.553 176.519 -0.111 0.000 1.172 130 W CA -0.765 56.486 57.345 -0.157 0.000 1.240 130 W CB 1.181 30.569 29.460 -0.119 0.000 1.313 130 W HN 0.331 nan 8.180 nan 0.000 0.487 131 L N 5.865 126.665 121.223 -0.706 0.000 2.260 131 L HA 0.239 4.579 4.340 -0.000 0.000 0.289 131 L C 1.298 177.813 176.870 -0.592 0.000 1.057 131 L CA -0.072 54.464 54.840 -0.507 0.000 0.811 131 L CB 1.229 43.035 42.059 -0.422 0.000 1.184 131 L HN 0.348 nan 8.230 nan 0.000 0.429 132 T N -2.248 112.200 114.554 -0.176 0.000 2.766 132 T HA 0.083 4.433 4.350 -0.000 0.000 0.295 132 T C 0.803 175.478 174.700 -0.042 0.000 1.024 132 T CA -0.755 61.346 62.100 0.002 0.000 1.018 132 T CB 1.084 70.013 68.868 0.101 0.000 1.002 132 T HN 0.469 nan 8.240 nan 0.000 0.532 133 D N 0.543 120.958 120.400 0.024 0.000 2.144 133 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 133 D C 2.227 178.547 176.300 0.033 0.000 0.984 133 D CA 1.253 55.263 54.000 0.017 0.000 0.834 133 D CB -0.051 40.775 40.800 0.044 0.000 0.955 133 D HN 0.808 nan 8.370 nan 0.000 0.465 134 E N 0.509 120.736 120.200 0.045 0.000 2.106 134 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 134 E C 1.907 178.559 176.600 0.088 0.000 0.984 134 E CA 0.932 57.369 56.400 0.062 0.000 0.806 134 E CB -0.909 28.816 29.700 0.041 0.000 0.750 134 E HN 0.176 nan 8.360 nan 0.000 0.458 135 T N 2.116 116.698 114.554 0.046 0.000 2.777 135 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 135 T C 1.992 176.772 174.700 0.133 0.000 1.040 135 T CA 0.901 63.043 62.100 0.070 0.000 1.141 135 T CB -0.055 68.811 68.868 -0.003 0.000 0.868 135 T HN 0.060 nan 8.240 nan 0.000 0.444 136 I N 1.758 122.354 120.570 0.043 0.000 2.179 136 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 136 I C 2.599 178.755 176.117 0.064 0.000 1.088 136 I CA 1.298 62.612 61.300 0.023 0.000 1.357 136 I CB -1.387 36.585 38.000 -0.045 0.000 1.051 136 I HN 0.194 nan 8.210 nan 0.000 0.409 137 S N -0.198 115.549 115.700 0.079 0.000 2.368 137 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 137 S C 1.693 176.361 174.600 0.113 0.000 1.030 137 S CA 1.288 59.535 58.200 0.078 0.000 0.999 137 S CB -0.520 62.724 63.200 0.074 0.000 0.844 137 S HN 0.600 nan 8.310 nan 0.000 0.459 138 W N 2.170 123.458 121.300 -0.020 0.000 2.355 138 W HA -0.085 4.574 4.660 -0.000 0.000 0.309 138 W C 1.649 178.144 176.519 -0.039 0.000 1.206 138 W CA 0.727 58.061 57.345 -0.018 0.000 1.284 138 W CB -0.451 29.004 29.460 -0.008 0.000 1.145 138 W HN 0.114 nan 8.180 nan 0.000 0.502 139 L N 1.247 122.564 121.223 0.157 0.000 2.013 139 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 139 L C 2.275 178.982 176.870 -0.271 0.000 1.073 139 L CA 2.210 56.987 54.840 -0.105 0.000 0.753 139 L CB -1.668 40.410 42.059 0.032 0.000 0.890 139 L HN 0.166 nan 8.230 nan 0.000 0.432 140 E N -1.032 119.089 120.200 -0.133 0.000 2.077 140 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 140 E C 2.230 178.740 176.600 -0.149 0.000 0.989 140 E CA 1.233 57.575 56.400 -0.097 0.000 0.800 140 E CB -0.216 29.518 29.700 0.056 0.000 0.746 140 E HN 0.526 nan 8.360 nan 0.000 0.452 141 A N 1.248 123.971 122.820 -0.161 0.000 1.877 141 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 141 A C 2.141 179.572 177.584 -0.254 0.000 1.186 141 A CA 1.275 53.223 52.037 -0.148 0.000 0.620 141 A CB -0.376 18.529 19.000 -0.158 0.000 0.822 141 A HN 0.115 nan 8.150 nan 0.000 0.443 142 Q N -0.292 119.202 119.800 -0.509 0.000 2.096 142 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 142 Q C 2.204 177.948 176.000 -0.425 0.000 0.982 142 Q CA 1.428 56.911 55.803 -0.534 0.000 0.850 142 Q CB -0.467 27.790 28.738 -0.802 0.000 0.901 142 Q HN 0.732 nan 8.270 nan 0.000 0.422 143 L N -0.793 120.091 121.223 -0.564 0.000 2.072 143 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 143 L C 2.308 178.837 176.870 -0.569 0.000 1.079 143 L CA 0.627 54.986 54.840 -0.802 0.000 0.752 143 L CB -0.466 40.650 42.059 -1.573 0.000 0.906 143 L HN 0.074 nan 8.230 nan 0.000 0.436 144 F N 1.703 121.379 119.950 -0.457 0.000 2.046 144 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 144 F C 2.637 178.402 175.800 -0.057 0.000 1.123 144 F CA 2.186 60.176 58.000 -0.016 0.000 1.199 144 F CB -0.203 38.837 39.000 0.067 0.000 0.972 144 F HN 0.138 nan 8.300 nan 0.000 0.474 145 E N -0.087 120.066 120.200 -0.079 0.000 2.160 145 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 145 E C 2.270 178.764 176.600 -0.177 0.000 0.991 145 E CA 1.602 57.916 56.400 -0.142 0.000 0.810 145 E CB -1.019 28.634 29.700 -0.078 0.000 0.742 145 E HN 0.399 nan 8.360 nan 0.000 0.466 146 G N -0.483 108.204 108.800 -0.187 0.000 2.443 146 G HA2 0.082 4.042 3.960 -0.000 0.000 0.219 146 G HA3 0.082 4.042 3.960 -0.000 0.000 0.219 146 G C 1.173 175.994 174.900 -0.132 0.000 1.131 146 G CA 0.585 45.594 45.100 -0.152 0.000 0.775 146 G HN 0.695 nan 8.290 nan 0.000 0.547 147 G N 0.725 109.429 108.800 -0.160 0.000 2.629 147 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.313 147 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.313 147 G C 0.819 175.682 174.900 -0.063 0.000 1.217 147 G CA 0.776 45.798 45.100 -0.130 0.000 0.994 147 G HN 0.288 nan 8.290 nan 0.000 0.549 148 D N 1.343 121.712 120.400 -0.052 0.000 2.355 148 D HA 0.128 4.768 4.640 -0.000 0.000 0.218 148 D C 1.300 177.588 176.300 -0.019 0.000 1.004 148 D CA 0.546 54.530 54.000 -0.027 0.000 0.880 148 D CB 0.093 40.880 40.800 -0.023 0.000 0.911 148 D HN 0.438 nan 8.370 nan 0.000 0.528 149 K N 1.557 121.940 120.400 -0.028 0.000 2.379 149 K HA 0.142 4.462 4.320 -0.000 0.000 0.284 149 K C -2.468 174.122 176.600 -0.017 0.000 1.044 149 K CA -1.594 54.686 56.287 -0.012 0.000 0.974 149 K CB 0.850 33.339 32.500 -0.017 0.000 0.962 149 K HN -0.134 nan 8.250 nan 0.000 0.474 150 P HA 0.056 nan 4.420 nan 0.000 0.270 150 P C -1.534 175.741 177.300 -0.042 0.000 1.223 150 P CA -0.257 62.835 63.100 -0.013 0.000 0.785 150 P CB 1.016 32.733 31.700 0.029 0.000 0.923 151 A N 0.711 123.460 122.820 -0.118 0.000 2.486 151 A HA 0.688 5.008 4.320 -0.000 0.000 0.300 151 A C -0.943 176.447 177.584 -0.323 0.000 1.048 151 A CA -0.341 51.592 52.037 -0.174 0.000 0.696 151 A CB 1.131 20.020 19.000 -0.186 0.000 1.278 151 A HN 0.388 nan 8.150 nan 0.000 0.405 152 T N 2.141 116.452 114.554 -0.405 0.000 2.824 152 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 152 T C -0.518 173.816 174.700 -0.610 0.000 0.993 152 T CA -0.042 61.640 62.100 -0.697 0.000 0.967 152 T CB 0.726 68.941 68.868 -1.088 0.000 0.960 152 T HN 0.463 nan 8.240 nan 0.000 0.441 153 I N 3.174 123.368 120.570 -0.627 0.000 2.359 153 I HA 0.460 4.630 4.170 -0.000 0.000 0.294 153 I C -0.938 174.819 176.117 -0.600 0.000 0.987 153 I CA -0.731 60.296 61.300 -0.455 0.000 1.225 153 I CB 1.109 38.952 38.000 -0.261 0.000 1.366 153 I HN 0.527 nan 8.210 nan 0.000 0.466 154 F N 7.258 127.080 119.950 -0.214 0.000 2.426 154 F HA 0.610 5.137 4.527 -0.000 0.000 0.348 154 F C 0.234 176.082 175.800 0.081 0.000 1.124 154 F CA -0.595 57.384 58.000 -0.035 0.000 1.008 154 F CB 1.358 40.309 39.000 -0.082 0.000 1.139 154 F HN 0.280 nan 8.300 nan 0.000 0.452 155 M N 0.536 120.305 119.600 0.282 0.000 2.569 155 M HA 0.459 4.939 4.480 -0.000 0.000 0.279 155 M C -0.447 176.015 176.300 0.269 0.000 1.253 155 M CA -0.823 54.623 55.300 0.242 0.000 0.867 155 M CB 2.097 34.780 32.600 0.137 0.000 1.727 155 M HN 0.520 nan 8.290 nan 0.000 0.467 156 H N 0.506 119.675 119.070 0.165 0.000 2.276 156 H HA 0.135 4.690 4.556 -0.000 0.000 0.301 156 H C -0.290 175.038 175.328 -0.000 0.000 1.073 156 H CA 2.275 58.373 56.048 0.084 0.000 1.311 156 H CB 0.057 29.820 29.762 0.000 0.000 1.379 156 H HN 0.706 nan 8.280 nan 0.000 0.494 157 H N 0.532 119.569 119.070 -0.054 0.000 2.548 157 H HA 0.245 4.801 4.556 -0.000 0.000 0.331 157 H C -2.194 173.113 175.328 -0.036 0.000 1.093 157 H CA -2.428 53.530 56.048 -0.150 0.000 1.367 157 H CB 0.753 30.430 29.762 -0.140 0.000 1.455 157 H HN 0.322 nan 8.280 nan 0.000 0.519 158 P HA -0.005 nan 4.420 nan 0.000 0.268 158 P C -2.036 175.297 177.300 0.055 0.000 1.204 158 P CA -1.363 61.785 63.100 0.079 0.000 0.768 158 P CB 0.660 32.419 31.700 0.098 0.000 0.842 159 P HA 0.057 nan 4.420 nan 0.000 0.253 159 P C -0.236 177.023 177.300 -0.069 0.000 1.260 159 P CA 0.695 63.761 63.100 -0.057 0.000 0.800 159 P CB 0.129 31.766 31.700 -0.105 0.000 1.162 160 L N -3.592 117.612 121.223 -0.032 0.000 2.518 160 L HA 0.769 5.109 4.340 -0.000 0.000 0.257 160 L C -3.116 173.771 176.870 0.028 0.000 0.980 160 L CA -2.736 52.088 54.840 -0.026 0.000 0.837 160 L CB 1.827 43.836 42.059 -0.083 0.000 1.410 160 L HN -0.426 nan 8.230 nan 0.000 0.410 161 P HA 0.241 nan 4.420 nan 0.000 0.272 161 P C -0.254 177.098 177.300 0.087 0.000 1.223 161 P CA -0.195 62.943 63.100 0.064 0.000 0.784 161 P CB 1.507 33.241 31.700 0.057 0.000 0.923 162 L N 0.443 121.734 121.223 0.114 0.000 3.135 162 L HA 0.335 4.675 4.340 -0.000 0.000 0.279 162 L C 1.426 178.464 176.870 0.279 0.000 1.200 162 L CA 0.374 55.325 54.840 0.184 0.000 1.016 162 L CB 0.114 42.297 42.059 0.207 0.000 1.391 162 L HN 0.716 nan 8.230 nan 0.000 0.588 163 G N 0.754 109.663 108.800 0.183 0.000 2.157 163 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.239 163 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.239 163 G C 0.066 174.913 174.900 -0.089 0.000 0.982 163 G CA 0.118 45.362 45.100 0.239 0.000 0.650 163 G HN 0.479 nan 8.290 nan 0.000 0.527 164 N N 0.454 118.974 118.700 -0.299 0.000 2.415 164 N HA 0.584 5.324 4.740 -0.000 0.000 0.246 164 N C 1.637 176.962 175.510 -0.309 0.000 1.078 164 N CA 0.535 53.223 53.050 -0.604 0.000 0.942 164 N CB 0.541 38.781 38.487 -0.412 0.000 1.140 164 N HN 0.377 nan 8.380 nan 0.000 0.501 165 A N 3.171 125.810 122.820 -0.303 0.000 1.978 165 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 165 A C 2.004 179.512 177.584 -0.127 0.000 1.170 165 A CA 1.345 53.265 52.037 -0.195 0.000 0.636 165 A CB -0.457 18.434 19.000 -0.181 0.000 0.810 165 A HN 0.858 nan 8.150 nan 0.000 0.448 166 Q N -1.748 117.979 119.800 -0.121 0.000 2.123 166 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 166 Q C 1.750 177.713 176.000 -0.061 0.000 0.966 166 Q CA 1.416 57.170 55.803 -0.081 0.000 0.845 166 Q CB -0.070 28.627 28.738 -0.068 0.000 0.907 166 Q HN 0.519 nan 8.270 nan 0.000 0.439 167 M N -0.016 119.540 119.600 -0.073 0.000 2.534 167 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 167 M C 1.051 177.373 176.300 0.036 0.000 1.152 167 M CA 0.615 55.892 55.300 -0.038 0.000 1.145 167 M CB -0.269 32.295 32.600 -0.060 0.000 1.333 167 M HN 0.115 nan 8.290 nan 0.000 0.477 168 D N 1.223 121.626 120.400 0.005 0.000 2.104 168 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 168 D C -0.779 175.559 176.300 0.063 0.000 0.994 168 D CA 1.493 55.514 54.000 0.036 0.000 0.830 168 D CB -1.550 39.248 40.800 -0.003 0.000 0.959 168 D HN 0.229 nan 8.370 nan 0.000 0.452 169 P HA -0.041 nan 4.420 nan 0.000 0.225 169 P C 1.117 178.479 177.300 0.104 0.000 1.148 169 P CA 0.849 63.983 63.100 0.058 0.000 0.779 169 P CB -0.174 31.546 31.700 0.033 0.000 0.780 170 I N -6.005 114.660 120.570 0.158 0.000 3.856 170 I HA 0.528 4.698 4.170 -0.000 0.000 0.330 170 I C 0.615 176.968 176.117 0.393 0.000 1.546 170 I CA -0.918 60.541 61.300 0.265 0.000 1.132 170 I CB -0.113 38.075 38.000 0.313 0.000 1.157 170 I HN -0.270 nan 8.210 nan 0.000 0.440 171 A N 0.916 123.899 122.820 0.271 0.000 2.261 171 A HA 0.142 4.462 4.320 -0.000 0.000 0.275 171 A C 0.390 178.065 177.584 0.152 0.000 1.246 171 A CA -0.131 52.056 52.037 0.251 0.000 0.810 171 A CB -0.023 19.071 19.000 0.157 0.000 1.168 171 A HN 0.615 nan 8.150 nan 0.000 0.506 172 C N 0.130 119.485 119.300 0.091 0.000 2.663 172 C HA 0.174 4.634 4.460 -0.000 0.000 0.398 172 C C 1.703 176.695 174.990 0.004 0.000 1.356 172 C CA 0.235 59.239 59.018 -0.025 0.000 1.629 172 C CB -1.889 25.827 27.740 -0.040 0.000 2.402 172 C HN 1.006 nan 8.230 nan 0.000 0.598 173 E N 3.177 123.418 120.200 0.069 0.000 2.110 173 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 173 E C 1.352 178.019 176.600 0.112 0.000 0.988 173 E CA 1.594 58.092 56.400 0.163 0.000 0.804 173 E CB 0.019 29.910 29.700 0.319 0.000 0.745 173 E HN 0.971 nan 8.360 nan 0.000 0.458 174 N N -1.172 117.455 118.700 -0.122 0.000 2.376 174 N HA 0.120 4.860 4.740 -0.000 0.000 0.249 174 N C 1.360 176.542 175.510 -0.547 0.000 1.140 174 N CA 0.203 52.999 53.050 -0.425 0.000 0.870 174 N CB 0.806 38.790 38.487 -0.838 0.000 1.124 174 N HN 0.054 nan 8.380 nan 0.000 0.505 175 G N 1.977 110.620 108.800 -0.261 0.000 2.507 175 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.221 175 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.221 175 G C 1.416 176.166 174.900 -0.250 0.000 1.119 175 G CA 1.302 46.274 45.100 -0.214 0.000 0.751 175 G HN 0.770 nan 8.290 nan 0.000 0.574 176 H N 0.575 119.565 119.070 -0.132 0.000 2.422 176 H HA -0.017 4.539 4.556 -0.000 0.000 0.298 176 H C 2.339 177.599 175.328 -0.113 0.000 1.098 176 H CA 1.170 57.144 56.048 -0.125 0.000 1.315 176 H CB -0.453 29.258 29.762 -0.084 0.000 1.382 176 H HN 0.339 nan 8.280 nan 0.000 0.523 177 R N 0.231 120.357 120.500 -0.624 0.000 2.105 177 R HA -0.101 4.238 4.340 -0.000 0.000 0.239 177 R C 2.494 178.688 176.300 -0.178 0.000 1.135 177 R CA 1.354 57.254 56.100 -0.334 0.000 0.967 177 R CB -0.267 29.777 30.300 -0.427 0.000 0.861 177 R HN 0.282 nan 8.270 nan 0.000 0.442 178 L N 0.509 121.613 121.223 -0.199 0.000 2.209 178 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 178 L C 1.840 178.656 176.870 -0.091 0.000 1.094 178 L CA 1.286 56.050 54.840 -0.126 0.000 0.790 178 L CB -0.246 41.729 42.059 -0.140 0.000 0.932 178 L HN -0.001 nan 8.230 nan 0.000 0.447 179 L N 0.037 121.178 121.223 -0.137 0.000 2.131 179 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 179 L C 2.648 179.542 176.870 0.041 0.000 1.092 179 L CA 1.771 56.519 54.840 -0.154 0.000 0.759 179 L CB -1.545 40.268 42.059 -0.410 0.000 0.903 179 L HN 0.342 nan 8.230 nan 0.000 0.435 180 A N -1.284 121.554 122.820 0.031 0.000 1.969 180 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 180 A C 2.142 179.768 177.584 0.070 0.000 1.169 180 A CA 1.236 53.310 52.037 0.063 0.000 0.635 180 A CB -0.519 18.509 19.000 0.048 0.000 0.810 180 A HN 0.290 nan 8.150 nan 0.000 0.445 181 L N -0.481 120.792 121.223 0.083 0.000 2.093 181 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 181 L C 2.591 179.583 176.870 0.204 0.000 1.085 181 L CA 1.224 56.176 54.840 0.187 0.000 0.755 181 L CB -0.902 41.252 42.059 0.158 0.000 0.904 181 L HN 0.208 nan 8.230 nan 0.000 0.435 182 V N -0.403 119.589 119.914 0.130 0.000 2.255 182 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 182 V C 2.543 178.701 176.094 0.107 0.000 1.051 182 V CA 2.013 64.390 62.300 0.128 0.000 1.018 182 V CB -0.576 31.358 31.823 0.185 0.000 0.641 182 V HN 0.530 nan 8.190 nan 0.000 0.445 183 E N 0.095 120.362 120.200 0.112 0.000 2.058 183 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 183 E C 2.446 179.019 176.600 -0.045 0.000 0.997 183 E CA 1.668 58.085 56.400 0.028 0.000 0.801 183 E CB -0.089 29.633 29.700 0.037 0.000 0.746 183 E HN 0.523 nan 8.360 nan 0.000 0.450 184 R N -0.990 119.456 120.500 -0.090 0.000 2.096 184 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 184 R C 0.155 176.173 176.300 -0.469 0.000 1.127 184 R CA 0.817 56.716 56.100 -0.333 0.000 0.968 184 R CB -0.037 29.948 30.300 -0.526 0.000 0.861 184 R HN 0.073 nan 8.270 nan 0.000 0.440 185 F N 1.073 121.018 119.950 -0.008 0.000 2.359 185 F HA 0.283 4.810 4.527 -0.000 0.000 0.369 185 F C -1.509 174.267 175.800 -0.039 0.000 1.084 185 F CA -2.766 55.222 58.000 -0.020 0.000 1.096 185 F CB 1.743 40.727 39.000 -0.027 0.000 1.335 185 F HN -0.146 nan 8.300 nan 0.000 0.457 186 P HA -0.167 nan 4.420 nan 0.000 0.225 186 P C 1.372 178.689 177.300 0.028 0.000 1.148 186 P CA 1.252 64.373 63.100 0.034 0.000 0.779 186 P CB 0.208 31.912 31.700 0.006 0.000 0.780 187 S N -1.095 114.635 115.700 0.051 0.000 2.562 187 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 187 S C 0.938 175.509 174.600 -0.048 0.000 0.975 187 S CA -0.297 57.903 58.200 -0.000 0.000 0.918 187 S CB -1.082 62.115 63.200 -0.004 0.000 0.772 187 S HN 0.007 nan 8.310 nan 0.000 0.531 188 L N 3.976 125.177 121.223 -0.036 0.000 2.454 188 L HA 0.356 4.696 4.340 -0.000 0.000 0.284 188 L C 0.960 177.748 176.870 -0.136 0.000 1.139 188 L CA 0.708 55.483 54.840 -0.108 0.000 0.911 188 L CB 0.206 42.223 42.059 -0.071 0.000 1.262 188 L HN 0.416 nan 8.230 nan 0.000 0.453 189 T N 0.703 115.130 114.554 -0.210 0.000 3.040 189 T HA 0.405 4.755 4.350 -0.000 0.000 0.266 189 T C 0.651 175.133 174.700 -0.364 0.000 1.005 189 T CA -0.423 61.545 62.100 -0.220 0.000 0.906 189 T CB 0.170 68.944 68.868 -0.157 0.000 1.082 189 T HN 0.343 nan 8.240 nan 0.000 0.531 190 R N 0.846 121.022 120.500 -0.541 0.000 2.574 190 R HA 0.644 4.984 4.340 -0.000 0.000 0.288 190 R C -1.511 174.275 176.300 -0.857 0.000 1.004 190 R CA -0.789 54.798 56.100 -0.855 0.000 0.895 190 R CB 1.887 31.434 30.300 -1.255 0.000 1.191 190 R HN 0.341 nan 8.270 nan 0.000 0.444 191 I N 3.326 123.361 120.570 -0.893 0.000 2.468 191 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 191 I C -0.919 174.753 176.117 -0.742 0.000 1.039 191 I CA -0.641 60.253 61.300 -0.676 0.000 1.074 191 I CB 1.265 39.049 38.000 -0.360 0.000 1.228 191 I HN 0.268 nan 8.210 nan 0.000 0.436 192 F N 4.801 124.577 119.950 -0.290 0.000 2.458 192 F HA 0.621 5.148 4.527 0.000 0.000 0.336 192 F C 0.103 175.977 175.800 0.124 0.000 1.114 192 F CA -0.753 57.226 58.000 -0.034 0.000 0.987 192 F CB 1.664 40.710 39.000 0.076 0.000 1.130 192 F HN 0.366 nan 8.300 nan 0.000 0.458 193 C N 1.052 120.557 119.300 0.342 0.000 2.802 193 C HA 0.884 5.344 4.460 -0.000 0.000 0.307 193 C C 0.838 175.932 174.990 0.174 0.000 1.222 193 C CA -0.884 58.266 59.018 0.219 0.000 1.580 193 C CB 1.187 28.986 27.740 0.098 0.000 2.119 193 C HN 1.023 nan 8.230 nan 0.000 0.479 194 G N -0.569 108.268 108.800 0.063 0.000 3.022 194 G HA2 0.467 4.427 3.960 -0.000 0.000 0.157 194 G HA3 0.467 4.427 3.960 -0.000 0.000 0.157 194 G C 0.383 175.185 174.900 -0.163 0.000 1.468 194 G CA 1.150 46.226 45.100 -0.040 0.000 1.058 194 G HN 1.158 nan 8.290 nan 0.000 0.581 195 H N -1.593 117.233 119.070 -0.405 0.000 4.778 195 H HA -0.196 4.359 4.556 -0.000 0.000 0.078 195 H C 1.777 177.174 175.328 0.115 0.000 0.593 195 H CA 2.216 58.099 56.048 -0.274 0.000 1.029 195 H CB -1.290 28.130 29.762 -0.571 0.000 0.441 195 H HN 0.387 nan 8.280 nan 0.000 0.772 196 N N 1.235 119.975 118.700 0.067 0.000 2.446 196 N HA 0.026 4.766 4.740 -0.000 0.000 0.179 196 N C -0.315 175.301 175.510 0.177 0.000 1.054 196 N CA 1.023 54.114 53.050 0.068 0.000 0.905 196 N CB -0.083 38.454 38.487 0.084 0.000 0.973 196 N HN 0.659 nan 8.380 nan 0.000 0.448 197 H N -0.845 118.202 119.070 -0.038 0.000 2.604 197 H HA -0.159 4.397 4.556 -0.000 0.000 0.321 197 H C -0.523 174.796 175.328 -0.014 0.000 1.132 197 H CA 0.778 56.791 56.048 -0.058 0.000 1.129 197 H CB -1.444 28.237 29.762 -0.134 0.000 1.526 197 H HN 0.162 nan 8.280 nan 0.000 0.415 198 S N 0.325 116.081 115.700 0.095 0.000 2.558 198 S HA 0.352 4.822 4.470 -0.000 0.000 0.277 198 S C -1.219 173.424 174.600 0.072 0.000 1.143 198 S CA -1.001 57.256 58.200 0.094 0.000 0.865 198 S CB 1.725 65.011 63.200 0.143 0.000 1.102 198 S HN 0.305 nan 8.310 nan 0.000 0.454 199 L N 4.156 125.412 121.223 0.056 0.000 2.282 199 L HA 0.639 4.979 4.340 -0.000 0.000 0.287 199 L C -0.523 176.386 176.870 0.065 0.000 1.075 199 L CA 0.641 55.514 54.840 0.055 0.000 0.839 199 L CB 0.611 42.691 42.059 0.034 0.000 1.219 199 L HN 0.717 nan 8.230 nan 0.000 0.434 200 T N 6.892 121.499 114.554 0.089 0.000 2.815 200 T HA 0.575 4.925 4.350 -0.000 0.000 0.289 200 T C -0.294 174.459 174.700 0.088 0.000 1.000 200 T CA -0.456 61.697 62.100 0.088 0.000 0.958 200 T CB 1.003 69.966 68.868 0.157 0.000 0.944 200 T HN 0.633 nan 8.240 nan 0.000 0.442 201 M N 1.556 121.194 119.600 0.063 0.000 2.535 201 M HA 0.886 5.366 4.480 -0.000 0.000 0.314 201 M C -0.632 175.696 176.300 0.045 0.000 1.153 201 M CA -0.652 54.687 55.300 0.065 0.000 0.924 201 M CB 2.519 35.166 32.600 0.079 0.000 1.710 201 M HN 0.457 nan 8.290 nan 0.000 0.451 202 T N 0.325 114.902 114.554 0.038 0.000 2.731 202 T HA 0.508 4.858 4.350 -0.000 0.000 0.300 202 T C -2.134 172.581 174.700 0.025 0.000 1.283 202 T CA -0.464 61.658 62.100 0.037 0.000 1.005 202 T CB 2.382 71.283 68.868 0.054 0.000 1.420 202 T HN 0.885 nan 8.240 nan 0.000 0.503 203 Q N 1.005 120.829 119.800 0.040 0.000 2.305 203 Q HA 0.626 4.965 4.340 -0.000 0.000 0.271 203 Q C -2.317 173.735 176.000 0.087 0.000 1.046 203 Q CA -0.711 55.110 55.803 0.030 0.000 0.798 203 Q CB 1.631 30.370 28.738 0.002 0.000 1.286 203 Q HN 0.672 nan 8.270 nan 0.000 0.435 204 Y N 5.954 126.223 120.300 -0.052 0.000 2.326 204 Y HA 0.450 4.999 4.550 -0.000 0.000 0.329 204 Y C 0.096 175.968 175.900 -0.048 0.000 0.973 204 Y CA -0.397 57.677 58.100 -0.042 0.000 1.162 204 Y CB 0.669 39.104 38.460 -0.042 0.000 1.147 204 Y HN 0.897 nan 8.280 nan 0.000 0.456 205 R N 1.804 121.996 120.500 -0.514 0.000 3.614 205 R HA -0.352 3.988 4.340 -0.000 0.000 0.542 205 R C 1.135 177.349 176.300 -0.145 0.000 0.241 205 R CA 1.681 57.593 56.100 -0.314 0.000 1.684 205 R CB -1.360 28.745 30.300 -0.325 0.000 0.889 205 R HN 0.787 nan 8.270 nan 0.000 0.611 206 Q N 2.782 122.519 119.800 -0.105 0.000 2.444 206 Q HA 0.264 4.604 4.340 -0.000 0.000 0.206 206 Q C 0.150 176.106 176.000 -0.074 0.000 0.948 206 Q CA 1.171 56.930 55.803 -0.072 0.000 0.946 206 Q CB 0.422 29.125 28.738 -0.058 0.000 1.027 206 Q HN 0.544 nan 8.270 nan 0.000 0.513 207 A N 1.654 124.434 122.820 -0.066 0.000 2.276 207 A HA 0.549 4.869 4.320 -0.000 0.000 0.316 207 A C -0.836 176.683 177.584 -0.107 0.000 1.229 207 A CA -0.749 51.226 52.037 -0.103 0.000 0.851 207 A CB 0.584 19.536 19.000 -0.079 0.000 1.165 207 A HN 0.478 nan 8.150 nan 0.000 0.513 208 L N 4.033 125.149 121.223 -0.178 0.000 2.319 208 L HA 0.573 4.913 4.340 -0.000 0.000 0.280 208 L C -0.982 175.700 176.870 -0.314 0.000 1.099 208 L CA -0.320 54.414 54.840 -0.176 0.000 0.828 208 L CB 0.297 42.281 42.059 -0.126 0.000 1.150 208 L HN 0.612 nan 8.230 nan 0.000 0.442 209 I N 4.714 125.167 120.570 -0.196 0.000 2.418 209 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 209 I C -0.441 175.626 176.117 -0.083 0.000 1.008 209 I CA -0.215 60.962 61.300 -0.205 0.000 1.104 209 I CB 1.833 39.767 38.000 -0.110 0.000 1.264 209 I HN 0.511 nan 8.210 nan 0.000 0.438 210 S N 3.854 119.528 115.700 -0.044 0.000 2.548 210 S HA 0.589 5.059 4.470 -0.000 0.000 0.276 210 S C -0.303 174.427 174.600 0.216 0.000 1.129 210 S CA -0.514 57.776 58.200 0.150 0.000 0.931 210 S CB 1.615 65.004 63.200 0.316 0.000 1.068 210 S HN 0.726 nan 8.310 nan 0.000 0.480 211 T N 2.272 116.922 114.554 0.159 0.000 2.899 211 T HA 0.731 5.081 4.350 -0.000 0.000 0.284 211 T C -0.374 174.393 174.700 0.111 0.000 1.004 211 T CA -0.601 61.582 62.100 0.139 0.000 1.043 211 T CB 0.575 69.507 68.868 0.107 0.000 1.013 211 T HN 0.323 nan 8.240 nan 0.000 0.518 212 L N 2.163 123.416 121.223 0.049 0.000 2.334 212 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 212 L C -2.299 174.541 176.870 -0.050 0.000 1.020 212 L CA -2.397 52.420 54.840 -0.038 0.000 0.812 212 L CB 1.353 43.307 42.059 -0.176 0.000 1.264 212 L HN 0.521 nan 8.230 nan 0.000 0.439 213 P HA 0.106 nan 4.420 nan 0.000 0.268 213 P C -0.212 177.005 177.300 -0.138 0.000 1.208 213 P CA -0.119 62.944 63.100 -0.061 0.000 0.777 213 P CB 0.446 32.117 31.700 -0.049 0.000 0.875 214 G N 0.322 109.007 108.800 -0.192 0.000 2.572 214 G HA2 0.261 4.221 3.960 -0.000 0.000 0.261 214 G HA3 0.261 4.221 3.960 -0.000 0.000 0.261 214 G C 1.067 175.877 174.900 -0.150 0.000 1.197 214 G CA -0.149 44.776 45.100 -0.291 0.000 0.870 214 G HN 0.518 nan 8.290 nan 0.000 0.548 215 T N -2.248 112.225 114.554 -0.136 0.000 3.055 215 T HA 0.012 4.362 4.350 -0.000 0.000 0.265 215 T C 1.481 176.146 174.700 -0.058 0.000 1.111 215 T CA 1.326 63.373 62.100 -0.090 0.000 1.118 215 T CB -0.002 68.804 68.868 -0.103 0.000 0.909 215 T HN 0.180 nan 8.240 nan 0.000 0.501 216 V N 0.790 120.682 119.914 -0.036 0.000 4.508 216 V HA 0.263 4.383 4.120 -0.000 0.000 0.169 216 V C 0.769 176.927 176.094 0.107 0.000 1.084 216 V CA -0.281 62.041 62.300 0.035 0.000 1.371 216 V CB -0.425 31.420 31.823 0.037 0.000 1.878 216 V HN 0.644 nan 8.190 nan 0.000 0.506 217 H N 1.823 120.894 119.070 0.001 0.000 2.505 217 H HA 0.665 5.221 4.556 -0.000 0.000 0.351 217 H C -1.136 174.307 175.328 0.192 0.000 1.151 217 H CA -0.526 55.572 56.048 0.083 0.000 1.339 217 H CB 1.026 30.809 29.762 0.035 0.000 1.483 217 H HN 0.346 nan 8.280 nan 0.000 0.558 218 Q N 1.215 121.107 119.800 0.153 0.000 2.416 218 Q HA 0.544 4.884 4.340 -0.000 0.000 0.279 218 Q C -0.716 175.360 176.000 0.125 0.000 1.101 218 Q CA -1.262 54.613 55.803 0.119 0.000 0.830 218 Q CB 3.017 31.817 28.738 0.104 0.000 1.402 218 Q HN 0.501 nan 8.270 nan 0.000 0.445 219 V N 2.701 122.678 119.914 0.104 0.000 2.483 219 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 219 V C -2.240 173.926 176.094 0.120 0.000 1.027 219 V CA -1.635 60.722 62.300 0.095 0.000 0.855 219 V CB 1.820 33.644 31.823 0.002 0.000 0.995 219 V HN 0.630 nan 8.190 nan 0.000 0.424 220 P HA 0.109 nan 4.420 nan 0.000 0.271 220 P C -1.105 176.303 177.300 0.180 0.000 1.218 220 P CA -0.240 62.939 63.100 0.133 0.000 0.780 220 P CB 0.638 32.383 31.700 0.075 0.000 0.901 221 Y N 2.751 123.091 120.300 0.067 0.000 2.393 221 Y HA 0.275 4.825 4.550 -0.000 0.000 0.338 221 Y C -0.530 175.424 175.900 0.090 0.000 1.029 221 Y CA -0.080 58.066 58.100 0.077 0.000 1.239 221 Y CB 0.218 38.720 38.460 0.070 0.000 1.170 221 Y HN 0.355 nan 8.280 nan 0.000 0.515 222 C N 6.629 125.942 119.300 0.022 0.000 2.396 222 C HA 0.193 4.653 4.460 -0.000 0.000 0.321 222 C C 1.417 176.385 174.990 -0.036 0.000 1.233 222 C CA -0.686 58.387 59.018 0.092 0.000 1.440 222 C CB 0.847 28.650 27.740 0.105 0.000 2.110 222 C HN 1.003 nan 8.230 nan 0.000 0.473 223 H N 1.130 120.226 119.070 0.044 0.000 2.436 223 H HA 0.002 4.558 4.556 -0.000 0.000 0.294 223 H C 1.645 176.974 175.328 0.001 0.000 1.048 223 H CA 1.862 57.925 56.048 0.025 0.000 1.353 223 H CB 0.577 30.428 29.762 0.148 0.000 1.414 223 H HN 0.801 nan 8.280 nan 0.000 0.536 224 A N -0.206 122.603 122.820 -0.018 0.000 2.026 224 A HA 0.053 4.373 4.320 -0.000 0.000 0.198 224 A C 0.561 178.122 177.584 -0.039 0.000 1.390 224 A CA -0.085 51.917 52.037 -0.058 0.000 0.915 224 A CB 0.335 19.349 19.000 0.025 0.000 0.974 224 A HN 0.243 nan 8.150 nan 0.000 0.477 225 D N 1.389 121.796 120.400 0.011 0.000 2.371 225 D HA 0.194 4.834 4.640 -0.000 0.000 0.256 225 D C 1.088 177.368 176.300 -0.033 0.000 1.193 225 D CA 0.964 54.977 54.000 0.021 0.000 0.881 225 D CB 1.210 42.082 40.800 0.120 0.000 1.143 225 D HN 0.289 nan 8.370 nan 0.000 0.473 226 T N -0.030 114.481 114.554 -0.073 0.000 3.081 226 T HA 0.013 4.363 4.350 -0.000 0.000 0.250 226 T C 0.401 175.001 174.700 -0.166 0.000 1.100 226 T CA -0.534 61.505 62.100 -0.101 0.000 1.038 226 T CB 0.048 68.868 68.868 -0.080 0.000 0.962 226 T HN 0.226 nan 8.240 nan 0.000 0.516 227 D N 4.452 124.699 120.400 -0.255 0.000 2.581 227 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 227 D C -2.087 173.868 176.300 -0.574 0.000 1.145 227 D CA -1.264 52.454 54.000 -0.470 0.000 0.866 227 D CB 0.863 41.212 40.800 -0.752 0.000 1.151 227 D HN 0.241 nan 8.370 nan 0.000 0.500 228 P HA 0.028 nan 4.420 nan 0.000 0.237 228 P C -0.721 176.497 177.300 -0.138 0.000 1.788 228 P CA -0.254 62.726 63.100 -0.200 0.000 1.061 228 P CB -0.532 31.112 31.700 -0.094 0.000 1.967 229 Y N 2.587 122.890 120.300 0.006 0.000 2.357 229 Y HA 0.277 4.827 4.550 -0.000 0.000 0.340 229 Y C 1.138 177.087 175.900 0.081 0.000 1.260 229 Y CA 0.269 58.356 58.100 -0.021 0.000 1.425 229 Y CB 0.216 38.653 38.460 -0.038 0.000 1.326 229 Y HN 0.341 nan 8.280 nan 0.000 0.580 230 Y N -1.054 119.367 120.300 0.201 0.000 2.638 230 Y HA 0.722 5.272 4.550 -0.000 0.000 0.335 230 Y C -1.646 174.347 175.900 0.154 0.000 1.155 230 Y CA -1.789 56.399 58.100 0.148 0.000 1.046 230 Y CB 1.616 40.179 38.460 0.172 0.000 1.303 230 Y HN 0.554 nan 8.280 nan 0.000 0.460 231 D N -0.004 120.558 120.400 0.270 0.000 2.677 231 D HA 0.386 5.026 4.640 -0.000 0.000 0.298 231 D C -1.438 175.012 176.300 0.250 0.000 1.250 231 D CA -0.771 53.324 54.000 0.157 0.000 0.888 231 D CB 1.335 42.166 40.800 0.052 0.000 1.397 231 D HN 0.669 nan 8.370 nan 0.000 0.461 232 L N 0.994 122.323 121.223 0.177 0.000 3.108 232 L HA 0.329 4.669 4.340 -0.000 0.000 0.251 232 L C 0.272 177.204 176.870 0.103 0.000 1.315 232 L CA -0.542 54.394 54.840 0.160 0.000 1.048 232 L CB -0.047 42.110 42.059 0.163 0.000 1.432 232 L HN 0.508 nan 8.230 nan 0.000 0.543 233 S N -0.801 114.952 115.700 0.088 0.000 2.580 233 S HA 0.308 4.778 4.470 -0.000 0.000 0.266 233 S C -2.351 172.280 174.600 0.052 0.000 1.354 233 S CA -1.103 57.132 58.200 0.059 0.000 1.008 233 S CB -0.079 63.149 63.200 0.046 0.000 0.898 233 S HN 0.029 nan 8.310 nan 0.000 0.555 234 P HA 0.267 nan 4.420 nan 0.000 0.262 234 P C -0.603 176.704 177.300 0.011 0.000 1.182 234 P CA 0.141 63.255 63.100 0.022 0.000 0.761 234 P CB 0.089 31.794 31.700 0.010 0.000 0.795 235 A N 3.161 125.984 122.820 0.004 0.000 2.302 235 A HA 0.694 5.014 4.320 -0.000 0.000 0.285 235 A C 0.213 177.782 177.584 -0.024 0.000 1.105 235 A CA 0.058 52.088 52.037 -0.012 0.000 0.816 235 A CB 0.349 19.340 19.000 -0.015 0.000 1.067 235 A HN 0.610 nan 8.150 nan 0.000 0.489 236 S N -0.883 114.798 115.700 -0.033 0.000 2.615 236 S HA 0.664 5.134 4.470 -0.000 0.000 0.269 236 S C -0.342 174.230 174.600 -0.046 0.000 1.161 236 S CA -0.181 58.002 58.200 -0.028 0.000 0.817 236 S CB 0.532 63.712 63.200 -0.034 0.000 1.131 236 S HN 2.097 nan 8.310 nan 0.000 0.467 237 C N 0.475 119.755 119.300 -0.034 0.000 2.871 237 C HA 0.945 5.405 4.460 -0.000 0.000 0.351 237 C C -0.932 173.955 174.990 -0.171 0.000 1.338 237 C CA -0.870 58.083 59.018 -0.108 0.000 1.686 237 C CB 0.191 27.872 27.740 -0.098 0.000 2.135 237 C HN 0.878 nan 8.230 nan 0.000 0.476 238 L N 1.757 122.801 121.223 -0.299 0.000 2.329 238 L HA 0.676 5.015 4.340 -0.000 0.000 0.279 238 L C -0.206 176.288 176.870 -0.628 0.000 1.014 238 L CA -0.498 54.074 54.840 -0.446 0.000 0.814 238 L CB 1.636 43.384 42.059 -0.518 0.000 1.257 238 L HN 0.701 nan 8.230 nan 0.000 0.424 239 M N 3.510 122.624 119.600 -0.810 0.000 2.300 239 M HA 0.358 4.838 4.480 -0.000 0.000 0.348 239 M C -0.906 174.855 176.300 -0.898 0.000 1.151 239 M CA -0.341 54.407 55.300 -0.921 0.000 1.046 239 M CB 1.081 32.880 32.600 -1.335 0.000 1.647 239 M HN 0.534 nan 8.290 nan 0.000 0.451 240 H N 1.352 120.178 119.070 -0.407 0.000 2.505 240 H HA 0.595 5.151 4.556 -0.000 0.000 0.338 240 H C -0.565 174.426 175.328 -0.561 0.000 1.057 240 H CA -0.652 55.123 56.048 -0.455 0.000 1.202 240 H CB 1.949 31.478 29.762 -0.388 0.000 1.466 240 H HN 0.492 nan 8.280 nan 0.000 0.499 241 R N 2.432 122.697 120.500 -0.392 0.000 2.621 241 R HA 0.242 4.582 4.340 -0.000 0.000 0.292 241 R C -1.113 174.979 176.300 -0.346 0.000 0.969 241 R CA -1.095 54.829 56.100 -0.293 0.000 0.887 241 R CB 1.456 31.741 30.300 -0.025 0.000 1.180 241 R HN 0.522 nan 8.270 nan 0.000 0.450 242 Q N 2.796 122.421 119.800 -0.291 0.000 2.307 242 Q HA 0.248 4.588 4.340 -0.000 0.000 0.259 242 Q C -1.390 174.583 176.000 -0.044 0.000 0.998 242 Q CA -0.069 55.649 55.803 -0.141 0.000 0.923 242 Q CB 1.338 30.026 28.738 -0.084 0.000 1.196 242 Q HN 0.381 nan 8.270 nan 0.000 0.416 243 V N 5.613 125.528 119.914 0.001 0.000 2.289 243 V HA 0.606 4.726 4.120 -0.000 0.000 0.272 243 V C 0.945 177.061 176.094 0.037 0.000 1.026 243 V CA 0.139 62.450 62.300 0.018 0.000 0.807 243 V CB 0.073 31.909 31.823 0.022 0.000 1.044 243 V HN 1.038 nan 8.190 nan 0.000 0.443 244 G N 4.657 113.478 108.800 0.035 0.000 2.596 244 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.304 244 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.304 244 G C 0.774 175.708 174.900 0.057 0.000 1.189 244 G CA 0.953 46.078 45.100 0.041 0.000 0.986 244 G HN 0.677 nan 8.290 nan 0.000 0.548 245 E N 0.636 120.871 120.200 0.059 0.000 2.478 245 E HA 0.178 4.528 4.350 -0.000 0.000 0.194 245 E C 0.810 177.469 176.600 0.099 0.000 1.045 245 E CA 0.422 56.864 56.400 0.071 0.000 0.868 245 E CB 0.069 29.802 29.700 0.055 0.000 0.885 245 E HN 0.374 nan 8.360 nan 0.000 0.505 246 Q N 0.145 120.007 119.800 0.104 0.000 2.257 246 Q HA 0.094 4.434 4.340 -0.000 0.000 0.255 246 Q C -0.894 175.228 176.000 0.203 0.000 0.920 246 Q CA -0.394 55.496 55.803 0.145 0.000 0.927 246 Q CB 0.832 29.638 28.738 0.115 0.000 1.229 246 Q HN 0.285 nan 8.270 nan 0.000 0.433 247 W N 4.964 126.304 121.300 0.067 0.000 2.358 247 W HA 0.353 5.013 4.660 0.000 0.000 0.307 247 W C -1.426 175.173 176.519 0.133 0.000 1.203 247 W CA -0.426 56.977 57.345 0.096 0.000 1.279 247 W CB 0.623 30.137 29.460 0.089 0.000 1.264 247 W HN 0.233 nan 8.180 nan 0.000 0.474 248 V N 6.163 126.175 119.914 0.164 0.000 2.448 248 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 248 V C -0.035 176.198 176.094 0.232 0.000 1.025 248 V CA -0.616 61.824 62.300 0.234 0.000 0.859 248 V CB 1.700 33.616 31.823 0.155 0.000 0.988 248 V HN 0.484 nan 8.190 nan 0.000 0.431 249 S N 4.573 120.483 115.700 0.351 0.000 2.454 249 S HA 0.791 5.261 4.470 -0.000 0.000 0.306 249 S C -1.005 173.703 174.600 0.180 0.000 1.100 249 S CA -0.542 57.789 58.200 0.219 0.000 1.087 249 S CB 1.047 64.462 63.200 0.359 0.000 1.019 249 S HN 0.721 nan 8.310 nan 0.000 0.480 250 Y N 0.101 120.379 120.300 -0.037 0.000 2.512 250 Y HA 0.634 5.184 4.550 -0.000 0.000 0.348 250 Y C -0.474 175.400 175.900 -0.043 0.000 0.990 250 Y CA -1.331 56.756 58.100 -0.022 0.000 1.033 250 Y CB 0.894 39.347 38.460 -0.012 0.000 1.259 250 Y HN 0.550 nan 8.280 nan 0.000 0.461 251 Q N 3.152 123.018 119.800 0.110 0.000 2.286 251 Q HA 0.166 4.506 4.340 -0.000 0.000 0.257 251 Q C -1.312 174.752 176.000 0.107 0.000 0.941 251 Q CA -0.477 55.342 55.803 0.027 0.000 0.912 251 Q CB 0.599 29.347 28.738 0.017 0.000 1.192 251 Q HN 0.921 nan 8.270 nan 0.000 0.410 252 H N 3.025 122.062 119.070 -0.056 0.000 2.708 252 H HA 0.200 4.755 4.556 -0.000 0.000 0.320 252 H C -1.208 174.109 175.328 -0.017 0.000 0.991 252 H CA -0.320 55.724 56.048 -0.007 0.000 1.243 252 H CB 1.641 31.373 29.762 -0.050 0.000 1.446 252 H HN 0.691 nan 8.280 nan 0.000 0.502 253 S N 4.277 119.808 115.700 -0.282 0.000 2.537 253 S HA 0.074 4.544 4.470 -0.000 0.000 0.286 253 S C 1.144 175.677 174.600 -0.112 0.000 1.299 253 S CA -0.465 57.640 58.200 -0.159 0.000 1.067 253 S CB 0.154 63.255 63.200 -0.164 0.000 0.864 253 S HN 0.713 nan 8.310 nan 0.000 0.494 254 L N 3.965 125.166 121.223 -0.036 0.000 2.700 254 L HA 0.364 4.704 4.340 -0.000 0.000 0.234 254 L C 1.014 177.784 176.870 -0.166 0.000 1.156 254 L CA -0.308 54.500 54.840 -0.052 0.000 0.946 254 L CB -0.430 41.617 42.059 -0.020 0.000 1.216 254 L HN 0.673 nan 8.230 nan 0.000 0.493 255 A N -1.083 121.684 122.820 -0.089 0.000 2.252 255 A HA 0.485 4.805 4.320 -0.000 0.000 0.305 255 A C -0.520 176.928 177.584 -0.226 0.000 1.097 255 A CA -0.364 51.608 52.037 -0.108 0.000 0.849 255 A CB 0.300 19.337 19.000 0.061 0.000 1.142 255 A HN 0.194 nan 8.150 nan 0.000 0.499 256 H N 0.146 119.241 119.070 0.042 0.000 2.488 256 H HA 0.507 5.063 4.556 0.000 0.000 0.322 256 H C -1.285 174.021 175.328 -0.036 0.000 1.078 256 H CA 0.322 56.298 56.048 -0.119 0.000 1.260 256 H CB 0.847 30.552 29.762 -0.095 0.000 1.425 256 H HN 0.661 nan 8.280 nan 0.000 0.471 257 Y N -0.418 119.920 120.300 0.064 0.000 2.644 257 Y HA 0.680 5.230 4.550 0.000 0.000 0.338 257 Y C -0.571 175.328 175.900 -0.002 0.000 1.119 257 Y CA -1.684 56.435 58.100 0.032 0.000 1.060 257 Y CB 0.472 38.936 38.460 0.008 0.000 1.294 257 Y HN 0.598 nan 8.280 nan 0.000 0.472 258 A N 1.306 124.265 122.820 0.231 0.000 2.425 258 A HA 0.679 4.998 4.320 -0.000 0.000 0.249 258 A C 0.785 178.262 177.584 -0.179 0.000 1.084 258 A CA 0.592 52.675 52.037 0.076 0.000 0.781 258 A CB -0.848 18.341 19.000 0.315 0.000 1.019 258 A HN 2.264 nan 8.150 nan 0.000 0.490 259 G N 1.677 110.003 108.800 -0.790 0.000 2.566 259 G HA2 0.164 4.124 3.960 -0.000 0.000 0.599 259 G HA3 0.164 4.124 3.960 -0.000 0.000 0.599 259 G C -2.657 171.947 174.900 -0.494 0.000 1.292 259 G CA -0.326 44.045 45.100 -1.216 0.000 0.922 259 G HN 1.077 nan 8.290 nan 0.000 0.514 260 P HA 0.646 nan 4.420 nan 0.000 0.281 260 P C -0.368 176.700 177.300 -0.387 0.000 1.264 260 P CA -0.521 62.423 63.100 -0.261 0.000 0.824 260 P CB 0.770 32.458 31.700 -0.020 0.000 1.092 261 W N -0.422 120.918 121.300 0.068 0.000 2.869 261 W HA 0.506 5.165 4.660 -0.000 0.000 0.345 261 W C -0.573 175.983 176.519 0.061 0.000 1.191 261 W CA -0.731 56.646 57.345 0.053 0.000 1.104 261 W CB 1.086 30.574 29.460 0.046 0.000 1.471 261 W HN 0.076 nan 8.180 nan 0.000 0.612 262 L N 1.289 122.693 121.223 0.301 0.000 2.307 262 L HA 0.267 4.607 4.340 -0.000 0.000 0.284 262 L C -0.362 176.625 176.870 0.195 0.000 1.023 262 L CA -1.140 53.825 54.840 0.208 0.000 0.810 262 L CB 1.123 43.266 42.059 0.140 0.000 1.231 262 L HN 0.268 nan 8.230 nan 0.000 0.423 263 Y N 3.563 123.912 120.300 0.082 0.000 2.511 263 Y HA 0.053 4.603 4.550 -0.000 0.000 0.332 263 Y C -0.133 175.787 175.900 0.034 0.000 1.177 263 Y CA 0.309 58.438 58.100 0.047 0.000 1.422 263 Y CB 0.548 39.029 38.460 0.035 0.000 1.271 263 Y HN 0.520 nan 8.280 nan 0.000 0.550 264 D N 5.503 125.499 120.400 -0.674 0.000 2.863 264 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 264 D C 0.240 176.084 176.300 -0.762 0.000 1.211 264 D CA -0.343 53.355 54.000 -0.503 0.000 0.888 264 D CB 1.721 42.388 40.800 -0.223 0.000 1.483 264 D HN 0.925 nan 8.370 nan 0.000 0.533 265 E N 2.996 122.898 120.200 -0.497 0.000 2.085 265 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 265 E C 1.472 177.959 176.600 -0.189 0.000 0.994 265 E CA 1.036 57.273 56.400 -0.272 0.000 0.801 265 E CB 0.123 29.810 29.700 -0.021 0.000 0.743 265 E HN 0.551 nan 8.360 nan 0.000 0.453 266 N N 0.297 118.905 118.700 -0.153 0.000 2.244 266 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 266 N C 1.909 177.349 175.510 -0.116 0.000 1.016 266 N CA 0.885 53.874 53.050 -0.102 0.000 0.866 266 N CB 0.004 38.447 38.487 -0.073 0.000 0.980 266 N HN 0.247 nan 8.380 nan 0.000 0.430 267 I N -0.066 120.402 120.570 -0.169 0.000 2.584 267 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 267 I C 2.498 178.521 176.117 -0.156 0.000 1.145 267 I CA 0.272 61.479 61.300 -0.155 0.000 1.462 267 I CB -0.159 37.740 38.000 -0.168 0.000 1.102 267 I HN 0.122 nan 8.210 nan 0.000 0.433 268 S N -0.349 115.222 115.700 -0.215 0.000 2.368 268 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 268 S C 1.040 175.612 174.600 -0.047 0.000 1.029 268 S CA 0.866 58.992 58.200 -0.123 0.000 0.988 268 S CB -0.022 63.109 63.200 -0.115 0.000 0.838 268 S HN 0.472 nan 8.310 nan 0.000 0.462 269 C N 3.112 122.383 119.300 -0.049 0.000 3.188 269 C HA 0.507 4.967 4.460 -0.000 0.000 0.230 269 C C -2.643 172.329 174.990 -0.030 0.000 1.239 269 C CA -1.639 57.366 59.018 -0.021 0.000 1.494 269 C CB 0.034 27.777 27.740 0.005 0.000 1.798 269 C HN 0.444 nan 8.230 nan 0.000 0.458 270 P HA 0.151 nan 4.420 nan 0.000 0.271 270 P C 1.116 178.402 177.300 -0.024 0.000 1.216 270 P CA 0.329 63.408 63.100 -0.035 0.000 0.771 270 P CB 0.697 32.374 31.700 -0.038 0.000 0.864 271 T N -1.425 113.116 114.554 -0.022 0.000 3.007 271 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 271 T C 1.048 175.740 174.700 -0.014 0.000 1.107 271 T CA 1.048 63.139 62.100 -0.015 0.000 1.118 271 T CB -0.469 68.391 68.868 -0.014 0.000 0.889 271 T HN 0.256 nan 8.240 nan 0.000 0.506 272 E N 1.060 121.250 120.200 -0.017 0.000 2.299 272 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 272 E C 0.754 177.345 176.600 -0.015 0.000 0.998 272 E CA 0.531 56.922 56.400 -0.015 0.000 0.851 272 E CB 0.165 29.855 29.700 -0.018 0.000 0.795 272 E HN 0.720 nan 8.360 nan 0.000 0.492 273 E N 0.001 120.192 120.200 -0.016 0.000 2.249 273 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 273 E C -0.157 176.436 176.600 -0.012 0.000 0.950 273 E CA -0.822 55.569 56.400 -0.015 0.000 0.827 273 E CB 1.525 31.214 29.700 -0.019 0.000 1.220 273 E HN -0.045 nan 8.360 nan 0.000 0.411 274 R N 0.000 120.494 120.500 -0.011 0.000 2.786 274 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 274 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 274 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535