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 1y1w_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 E N 0.071 120.271 120.200 0.000 0.000 2.060 4 E HA 0.147 4.497 4.350 0.000 0.000 0.189 4 E C 0.902 177.504 176.600 0.004 0.000 0.974 4 E CA 0.920 57.321 56.400 0.002 0.000 0.808 4 E CB 0.562 30.262 29.700 0.001 0.000 0.768 4 E HN 0.310 nan 8.360 nan 0.000 0.453 5 G N 0.926 109.729 108.800 0.004 0.000 3.354 5 G HA2 0.151 4.111 3.960 0.000 0.000 0.174 5 G HA3 0.151 4.111 3.960 0.000 0.000 0.174 5 G C -2.503 172.403 174.900 0.011 0.000 1.140 5 G CA -0.639 44.465 45.100 0.008 0.000 0.897 5 G HN -0.084 nan 8.290 nan 0.000 0.685 6 P HA 0.011 nan 4.420 nan 0.000 0.251 6 P C -0.689 176.619 177.300 0.014 0.000 1.154 6 P CA 1.041 64.153 63.100 0.021 0.000 0.805 6 P CB 0.338 32.048 31.700 0.017 0.000 0.759 7 Q N 1.331 121.143 119.800 0.020 0.000 2.333 7 Q HA 0.678 5.018 4.340 0.000 0.000 0.266 7 Q C -0.208 175.805 176.000 0.022 0.000 1.053 7 Q CA -1.250 54.560 55.803 0.011 0.000 0.890 7 Q CB 1.917 30.662 28.738 0.011 0.000 1.337 7 Q HN 0.216 nan 8.270 nan 0.000 0.474 8 V N -0.047 119.872 119.914 0.007 0.000 3.141 8 V HA 0.479 4.599 4.120 0.000 0.000 0.312 8 V C -0.904 175.210 176.094 0.033 0.000 1.157 8 V CA -0.926 61.388 62.300 0.024 0.000 1.041 8 V CB 2.177 33.962 31.823 -0.064 0.000 1.071 8 V HN 0.696 nan 8.190 nan 0.000 0.441 9 K N 1.479 121.923 120.400 0.073 0.000 3.394 9 K HA 0.455 4.776 4.320 0.000 0.000 0.166 9 K C -0.816 175.850 176.600 0.109 0.000 1.063 9 K CA -0.351 55.982 56.287 0.076 0.000 0.764 9 K CB 0.829 33.379 32.500 0.082 0.000 0.870 9 K HN 0.566 nan 8.250 nan 0.000 0.556 10 I N 1.630 122.262 120.570 0.104 0.000 3.184 10 I HA -0.294 3.876 4.170 0.000 0.000 0.333 10 I C 1.272 177.465 176.117 0.126 0.000 1.214 10 I CA 0.888 62.277 61.300 0.149 0.000 1.465 10 I CB -0.051 37.994 38.000 0.076 0.000 1.308 10 I HN 0.353 nan 8.210 nan 0.000 0.525 11 R N 4.772 125.350 120.500 0.131 0.000 1.734 11 R HA 0.278 4.618 4.340 0.000 0.000 0.117 11 R C 0.166 176.521 176.300 0.092 0.000 1.243 11 R CA -0.769 55.390 56.100 0.099 0.000 1.776 11 R CB 0.126 30.454 30.300 0.047 0.000 1.324 11 R HN 0.572 nan 8.270 nan 0.000 0.640 12 E N -0.022 120.224 120.200 0.077 0.000 2.485 12 E HA 0.183 4.533 4.350 0.000 0.000 0.266 12 E C -0.901 175.744 176.600 0.075 0.000 1.137 12 E CA 0.367 56.808 56.400 0.068 0.000 1.010 12 E CB 0.414 30.147 29.700 0.055 0.000 0.986 12 E HN 0.501 nan 8.360 nan 0.000 0.460 13 A N 1.067 123.925 122.820 0.063 0.000 2.560 13 A HA 0.456 4.776 4.320 0.000 0.000 0.300 13 A C -0.584 177.029 177.584 0.048 0.000 1.062 13 A CA -0.310 51.766 52.037 0.065 0.000 0.767 13 A CB 0.994 20.032 19.000 0.065 0.000 1.288 13 A HN 0.565 nan 8.150 nan 0.000 0.396 14 S N 1.536 117.264 115.700 0.046 0.000 3.516 14 S HA 0.565 5.035 4.470 0.000 0.000 0.288 14 S C 0.872 175.491 174.600 0.032 0.000 1.051 14 S CA 0.226 58.447 58.200 0.035 0.000 1.109 14 S CB 0.802 64.021 63.200 0.032 0.000 1.338 14 S HN 0.838 nan 8.310 nan 0.000 0.743 15 K N -0.022 120.394 120.400 0.026 0.000 2.356 15 K HA 0.179 4.499 4.320 0.000 0.000 0.195 15 K C -0.097 176.520 176.600 0.027 0.000 1.037 15 K CA 0.722 57.022 56.287 0.023 0.000 1.014 15 K CB 0.040 32.550 32.500 0.016 0.000 0.815 15 K HN 0.510 nan 8.250 nan 0.000 0.507 16 D N -0.150 120.268 120.400 0.031 0.000 2.500 16 D HA 0.128 4.768 4.640 0.000 0.000 0.217 16 D C -0.380 175.946 176.300 0.043 0.000 1.159 16 D CA 0.018 54.038 54.000 0.034 0.000 0.828 16 D CB 0.604 41.420 40.800 0.027 0.000 1.039 16 D HN 0.086 nan 8.370 nan 0.000 0.512 17 N N -0.080 118.650 118.700 0.050 0.000 2.525 17 N HA 0.353 5.093 4.740 0.000 0.000 0.270 17 N C -0.960 174.603 175.510 0.087 0.000 1.321 17 N CA -0.418 52.670 53.050 0.064 0.000 0.797 17 N CB 3.361 41.879 38.487 0.051 0.000 1.529 17 N HN -0.328 nan 8.380 nan 0.000 0.491 18 V N 0.753 120.743 119.914 0.126 0.000 2.786 18 V HA 0.048 4.168 4.120 0.000 0.000 0.326 18 V C -0.430 175.828 176.094 0.274 0.000 1.185 18 V CA -0.635 61.785 62.300 0.199 0.000 1.355 18 V CB 0.565 32.532 31.823 0.240 0.000 1.275 18 V HN 0.581 nan 8.190 nan 0.000 0.611 19 D N 2.844 123.322 120.400 0.130 0.000 2.525 19 D HA 0.226 4.866 4.640 0.000 0.000 0.235 19 D C -0.317 176.071 176.300 0.146 0.000 1.137 19 D CA 0.939 54.962 54.000 0.038 0.000 0.868 19 D CB 0.488 41.296 40.800 0.013 0.000 1.180 19 D HN 0.395 nan 8.370 nan 0.000 0.465 20 F N 0.833 120.777 119.950 -0.011 0.000 2.817 20 F HA 0.544 5.071 4.527 0.000 0.000 0.317 20 F C -1.654 174.108 175.800 -0.063 0.000 1.168 20 F CA -1.212 56.772 58.000 -0.027 0.000 0.911 20 F CB 0.788 39.781 39.000 -0.011 0.000 1.337 20 F HN 0.090 nan 8.300 nan 0.000 0.464 21 I N 2.571 123.307 120.570 0.277 0.000 2.410 21 I HA 0.390 4.560 4.170 0.000 0.000 0.286 21 I C -1.365 174.867 176.117 0.192 0.000 1.009 21 I CA -0.691 60.633 61.300 0.041 0.000 1.111 21 I CB 1.858 39.794 38.000 -0.106 0.000 1.262 21 I HN 0.542 nan 8.210 nan 0.000 0.443 22 L N 7.042 128.360 121.223 0.159 0.000 2.260 22 L HA 0.381 4.721 4.340 0.000 0.000 0.289 22 L C 0.102 177.063 176.870 0.152 0.000 1.057 22 L CA 0.280 55.249 54.840 0.214 0.000 0.811 22 L CB 0.781 42.988 42.059 0.246 0.000 1.184 22 L HN 0.683 nan 8.230 nan 0.000 0.429 23 S N 2.458 118.219 115.700 0.102 0.000 2.536 23 S HA 0.506 4.976 4.470 0.000 0.000 0.298 23 S C -0.122 174.526 174.600 0.081 0.000 1.083 23 S CA -0.875 57.366 58.200 0.068 0.000 0.995 23 S CB 1.492 64.701 63.200 0.015 0.000 1.058 23 S HN 0.666 nan 8.310 nan 0.000 0.488 24 N N -0.409 118.340 118.700 0.082 0.000 2.663 24 N HA -0.149 4.591 4.740 0.000 0.000 0.263 24 N C -0.513 175.047 175.510 0.083 0.000 1.109 24 N CA 0.849 53.941 53.050 0.069 0.000 0.701 24 N CB -1.660 36.849 38.487 0.038 0.000 0.879 24 N HN 1.366 nan 8.380 nan 0.000 0.550 25 V N -2.652 117.343 119.914 0.135 0.000 3.181 25 V HA 0.760 4.880 4.120 0.000 0.000 0.307 25 V C -0.301 175.863 176.094 0.116 0.000 1.310 25 V CA -1.012 61.337 62.300 0.081 0.000 1.067 25 V CB 1.934 33.760 31.823 0.005 0.000 1.081 25 V HN 0.174 nan 8.190 nan 0.000 0.453 26 D N 0.371 120.797 120.400 0.043 0.000 2.229 26 D HA 0.546 5.186 4.640 0.000 0.000 0.249 26 D C 0.750 177.062 176.300 0.020 0.000 1.027 26 D CA -0.500 53.541 54.000 0.068 0.000 0.923 26 D CB 1.833 42.655 40.800 0.037 0.000 1.174 26 D HN 0.652 nan 8.370 nan 0.000 0.443 27 L N 2.529 123.829 121.223 0.129 0.000 1.971 27 L HA -0.225 4.115 4.340 0.000 0.000 0.215 27 L C 2.024 178.878 176.870 -0.028 0.000 1.072 27 L CA 2.371 57.261 54.840 0.083 0.000 0.758 27 L CB -0.956 41.217 42.059 0.191 0.000 0.889 27 L HN 0.578 nan 8.230 nan 0.000 0.433 28 A N -0.486 122.343 122.820 0.015 0.000 1.894 28 A HA -0.434 3.886 4.320 0.000 0.000 0.220 28 A C 2.472 180.030 177.584 -0.043 0.000 1.237 28 A CA 3.272 55.306 52.037 -0.005 0.000 0.660 28 A CB -1.110 17.892 19.000 0.005 0.000 0.835 28 A HN 0.692 nan 8.150 nan 0.000 0.461 29 M N -0.556 119.008 119.600 -0.059 0.000 2.089 29 M HA -0.204 4.276 4.480 0.000 0.000 0.257 29 M C 2.208 178.446 176.300 -0.104 0.000 1.071 29 M CA 2.277 57.533 55.300 -0.072 0.000 1.096 29 M CB -0.363 32.195 32.600 -0.069 0.000 1.330 29 M HN 0.502 nan 8.290 nan 0.000 0.403 30 A N 0.376 123.064 122.820 -0.222 0.000 1.842 30 A HA -0.295 4.025 4.320 0.000 0.000 0.217 30 A C 1.864 179.454 177.584 0.010 0.000 1.206 30 A CA 2.517 54.425 52.037 -0.214 0.000 0.630 30 A CB -1.496 17.125 19.000 -0.632 0.000 0.839 30 A HN 0.721 nan 8.150 nan 0.000 0.447 31 N N -0.372 118.306 118.700 -0.038 0.000 2.007 31 N HA -0.165 4.575 4.740 0.000 0.000 0.197 31 N C 1.868 177.316 175.510 -0.102 0.000 1.050 31 N CA 2.322 55.258 53.050 -0.189 0.000 0.856 31 N CB -0.357 38.012 38.487 -0.197 0.000 1.050 31 N HN 0.379 nan 8.380 nan 0.000 0.423 32 S N 0.174 115.835 115.700 -0.065 0.000 2.406 32 S HA -0.253 4.217 4.470 0.000 0.000 0.242 32 S C 1.732 176.316 174.600 -0.027 0.000 1.079 32 S CA 1.614 59.789 58.200 -0.041 0.000 1.133 32 S CB -0.903 62.279 63.200 -0.029 0.000 1.005 32 S HN 0.427 nan 8.310 nan 0.000 0.443 33 L N 2.303 123.517 121.223 -0.015 0.000 1.955 33 L HA -0.131 4.209 4.340 0.000 0.000 0.213 33 L C 2.360 179.240 176.870 0.018 0.000 1.072 33 L CA 2.364 57.212 54.840 0.012 0.000 0.755 33 L CB -1.176 40.905 42.059 0.036 0.000 0.888 33 L HN 0.316 nan 8.230 nan 0.000 0.432 34 R N -0.376 120.134 120.500 0.017 0.000 2.191 34 R HA -0.308 4.032 4.340 0.000 0.000 0.248 34 R C 2.297 178.587 176.300 -0.018 0.000 1.127 34 R CA 2.882 58.982 56.100 -0.001 0.000 0.943 34 R CB -0.415 29.812 30.300 -0.122 0.000 0.891 34 R HN 0.519 nan 8.270 nan 0.000 0.439 35 R N -0.026 120.446 120.500 -0.047 0.000 2.080 35 R HA -0.108 4.232 4.340 0.000 0.000 0.236 35 R C 2.457 178.758 176.300 0.001 0.000 1.137 35 R CA 1.837 57.920 56.100 -0.029 0.000 0.943 35 R CB -0.902 29.375 30.300 -0.037 0.000 0.846 35 R HN 0.129 nan 8.270 nan 0.000 0.431 36 V N 2.214 122.130 119.914 0.003 0.000 2.250 36 V HA -0.353 3.767 4.120 0.000 0.000 0.253 36 V C 2.552 178.663 176.094 0.029 0.000 1.065 36 V CA 2.345 64.654 62.300 0.016 0.000 1.039 36 V CB -0.613 31.218 31.823 0.014 0.000 0.647 36 V HN 0.347 nan 8.190 nan 0.000 0.446 37 M N -0.992 118.629 119.600 0.035 0.000 2.149 37 M HA -0.188 4.292 4.480 0.000 0.000 0.261 37 M C 2.169 178.498 176.300 0.048 0.000 1.064 37 M CA 2.031 57.359 55.300 0.048 0.000 1.102 37 M CB -0.589 32.050 32.600 0.065 0.000 1.369 37 M HN 0.317 nan 8.290 nan 0.000 0.408 38 I N -0.311 120.283 120.570 0.040 0.000 2.202 38 I HA -0.192 3.978 4.170 0.000 0.000 0.242 38 I C 2.445 178.596 176.117 0.056 0.000 1.091 38 I CA 1.415 62.740 61.300 0.043 0.000 1.368 38 I CB -0.385 37.631 38.000 0.027 0.000 1.058 38 I HN 0.256 nan 8.210 nan 0.000 0.410 39 A N -0.368 122.484 122.820 0.053 0.000 2.127 39 A HA 0.124 4.444 4.320 0.000 0.000 0.204 39 A C 1.657 179.285 177.584 0.073 0.000 1.243 39 A CA 0.025 52.104 52.037 0.070 0.000 0.887 39 A CB 0.060 19.096 19.000 0.059 0.000 0.933 39 A HN 0.326 nan 8.150 nan 0.000 0.479 40 E N -0.221 120.011 120.200 0.054 0.000 2.501 40 E HA 0.284 4.634 4.350 0.000 0.000 0.200 40 E C -0.630 175.996 176.600 0.043 0.000 1.016 40 E CA -0.251 56.178 56.400 0.048 0.000 0.921 40 E CB 0.499 30.219 29.700 0.034 0.000 1.034 40 E HN 0.507 nan 8.360 nan 0.000 0.468 41 I N 3.577 124.174 120.570 0.045 0.000 2.396 41 I HA 0.116 4.286 4.170 0.000 0.000 0.289 41 I C -2.233 173.894 176.117 0.017 0.000 1.056 41 I CA -2.204 59.115 61.300 0.032 0.000 1.365 41 I CB 0.532 38.554 38.000 0.037 0.000 1.407 41 I HN -0.260 nan 8.210 nan 0.000 0.509 42 P HA 0.133 nan 4.420 nan 0.000 0.268 42 P C -0.550 176.702 177.300 -0.079 0.000 1.204 42 P CA 0.221 63.258 63.100 -0.105 0.000 0.768 42 P CB 0.762 32.372 31.700 -0.149 0.000 0.842 43 T N 1.788 116.285 114.554 -0.095 0.000 2.618 43 T HA 0.651 5.001 4.350 0.000 0.000 0.293 43 T C -1.056 173.658 174.700 0.023 0.000 1.093 43 T CA -0.542 61.567 62.100 0.015 0.000 1.061 43 T CB 0.737 69.691 68.868 0.143 0.000 1.498 43 T HN 0.299 nan 8.240 nan 0.000 0.494 44 L N 0.077 121.389 121.223 0.148 0.000 2.393 44 L HA 0.916 5.257 4.340 0.000 0.000 0.260 44 L C -1.679 175.350 176.870 0.266 0.000 1.002 44 L CA -0.445 54.507 54.840 0.185 0.000 0.818 44 L CB 1.689 43.786 42.059 0.064 0.000 1.369 44 L HN 0.992 nan 8.230 nan 0.000 0.412 45 A N 3.502 126.507 122.820 0.308 0.000 2.567 45 A HA 0.500 4.821 4.320 0.000 0.000 0.291 45 A C -1.385 176.257 177.584 0.096 0.000 1.048 45 A CA -0.689 51.407 52.037 0.099 0.000 0.661 45 A CB 0.578 19.481 19.000 -0.161 0.000 1.288 45 A HN 0.648 nan 8.150 nan 0.000 0.424 46 I N 0.935 121.497 120.570 -0.012 0.000 2.598 46 I HA 0.142 4.312 4.170 0.000 0.000 0.284 46 I C 0.270 176.388 176.117 0.003 0.000 1.140 46 I CA 0.897 62.203 61.300 0.010 0.000 1.420 46 I CB 0.682 38.670 38.000 -0.019 0.000 1.387 46 I HN 0.780 nan 8.210 nan 0.000 0.553 47 D N 3.508 123.964 120.400 0.094 0.000 2.636 47 D HA 0.160 4.800 4.640 0.000 0.000 0.270 47 D C -0.555 175.812 176.300 0.113 0.000 1.430 47 D CA 0.080 54.156 54.000 0.126 0.000 0.796 47 D CB 0.593 41.586 40.800 0.321 0.000 1.117 47 D HN 0.359 nan 8.370 nan 0.000 0.480 48 S N 0.046 115.795 115.700 0.081 0.000 2.511 48 S HA 0.316 4.786 4.470 0.000 0.000 0.283 48 S C -1.768 172.863 174.600 0.053 0.000 1.078 48 S CA -0.576 57.664 58.200 0.068 0.000 0.994 48 S CB 0.518 63.764 63.200 0.076 0.000 1.171 48 S HN -0.077 nan 8.310 nan 0.000 0.444 49 V N 4.723 124.661 119.914 0.040 0.000 2.378 49 V HA 0.492 4.612 4.120 0.000 0.000 0.288 49 V C 0.182 176.292 176.094 0.026 0.000 1.016 49 V CA -0.589 61.730 62.300 0.032 0.000 0.840 49 V CB 1.483 33.322 31.823 0.027 0.000 0.994 49 V HN 0.858 nan 8.190 nan 0.000 0.431 50 E N 3.731 123.946 120.200 0.025 0.000 1.998 50 E HA 0.320 4.670 4.350 0.000 0.000 0.257 50 E C -0.608 175.999 176.600 0.012 0.000 1.038 50 E CA -0.354 56.057 56.400 0.018 0.000 0.869 50 E CB 1.000 30.714 29.700 0.022 0.000 1.135 50 E HN 0.597 nan 8.360 nan 0.000 0.430 51 V N 3.986 123.905 119.914 0.009 0.000 2.485 51 V HA -0.060 4.061 4.120 0.000 0.000 0.287 51 V C 1.323 177.415 176.094 -0.004 0.000 1.022 51 V CA 0.592 62.893 62.300 0.001 0.000 1.067 51 V CB 1.023 32.847 31.823 0.002 0.000 0.967 51 V HN 0.740 nan 8.190 nan 0.000 0.479 52 E N 3.440 123.634 120.200 -0.010 0.000 2.110 52 E HA 0.053 4.403 4.350 0.000 0.000 0.193 52 E C 0.138 176.723 176.600 -0.025 0.000 0.950 52 E CA 0.731 57.123 56.400 -0.014 0.000 0.840 52 E CB 0.648 30.341 29.700 -0.013 0.000 0.809 52 E HN 0.735 nan 8.360 nan 0.000 0.465 53 T N 0.323 114.855 114.554 -0.038 0.000 2.993 53 T HA 0.402 4.752 4.350 0.000 0.000 0.312 53 T C -1.452 173.209 174.700 -0.065 0.000 1.115 53 T CA -0.856 61.211 62.100 -0.056 0.000 1.027 53 T CB 1.523 70.344 68.868 -0.079 0.000 1.116 53 T HN 0.225 nan 8.240 nan 0.000 0.464 54 N N 0.218 118.880 118.700 -0.062 0.000 2.452 54 N HA 0.438 5.178 4.740 0.000 0.000 0.277 54 N C -0.402 175.074 175.510 -0.057 0.000 1.078 54 N CA -0.612 52.402 53.050 -0.060 0.000 0.947 54 N CB 1.656 40.121 38.487 -0.037 0.000 1.655 54 N HN 0.394 nan 8.380 nan 0.000 0.490 55 T N 0.473 114.988 114.554 -0.066 0.000 3.058 55 T HA 0.184 4.534 4.350 0.000 0.000 0.278 55 T C 0.236 174.912 174.700 -0.040 0.000 0.974 55 T CA 0.014 62.083 62.100 -0.052 0.000 0.893 55 T CB -0.022 68.806 68.868 -0.067 0.000 1.138 55 T HN 0.595 nan 8.240 nan 0.000 0.529 56 T N 1.885 116.412 114.554 -0.045 0.000 2.589 56 T HA 0.096 4.446 4.350 0.000 0.000 0.342 56 T C 1.758 176.444 174.700 -0.024 0.000 1.044 56 T CA -0.145 61.929 62.100 -0.044 0.000 1.020 56 T CB 0.522 69.351 68.868 -0.065 0.000 1.070 56 T HN -0.018 nan 8.240 nan 0.000 0.524 57 V N -0.500 119.399 119.914 -0.025 0.000 3.506 57 V HA 0.151 4.271 4.120 0.000 0.000 0.263 57 V C 0.774 176.886 176.094 0.029 0.000 1.203 57 V CA 0.340 62.642 62.300 0.002 0.000 1.133 57 V CB -0.531 31.293 31.823 0.001 0.000 0.802 57 V HN 0.530 nan 8.190 nan 0.000 0.459 58 L N 1.976 123.189 121.223 -0.016 0.000 2.319 58 L HA 0.525 4.865 4.340 0.000 0.000 0.280 58 L C 0.656 177.580 176.870 0.090 0.000 1.099 58 L CA 0.308 55.148 54.840 -0.001 0.000 0.828 58 L CB 0.697 42.593 42.059 -0.272 0.000 1.150 58 L HN 0.273 nan 8.230 nan 0.000 0.442 59 A N 3.227 126.186 122.820 0.232 0.000 2.407 59 A HA 0.182 4.502 4.320 0.000 0.000 0.248 59 A C 1.006 178.682 177.584 0.152 0.000 1.082 59 A CA -0.352 51.779 52.037 0.155 0.000 0.785 59 A CB 0.174 19.255 19.000 0.135 0.000 1.020 59 A HN 0.854 nan 8.150 nan 0.000 0.489 60 D N 1.118 121.567 120.400 0.082 0.000 2.633 60 D HA -0.302 4.338 4.640 0.000 0.000 0.206 60 D C 1.824 178.184 176.300 0.099 0.000 1.055 60 D CA 2.319 56.357 54.000 0.064 0.000 0.903 60 D CB -0.162 40.661 40.800 0.038 0.000 1.115 60 D HN 0.849 nan 8.370 nan 0.000 0.479 61 E N 0.594 120.851 120.200 0.095 0.000 2.455 61 E HA -0.218 4.132 4.350 0.000 0.000 0.202 61 E C 1.827 178.543 176.600 0.194 0.000 1.045 61 E CA 0.601 57.063 56.400 0.102 0.000 0.872 61 E CB -0.619 29.110 29.700 0.047 0.000 0.792 61 E HN 0.585 nan 8.360 nan 0.000 0.542 62 F N 0.948 120.917 119.950 0.031 0.000 2.074 62 F HA -0.032 4.495 4.527 0.000 0.000 0.290 62 F C 2.369 178.206 175.800 0.061 0.000 1.118 62 F CA 0.439 58.470 58.000 0.053 0.000 1.199 62 F CB 0.005 39.020 39.000 0.025 0.000 1.012 62 F HN -0.126 nan 8.300 nan 0.000 0.472 63 I N 0.984 121.650 120.570 0.160 0.000 2.113 63 I HA -0.419 3.751 4.170 0.000 0.000 0.242 63 I C 2.776 178.927 176.117 0.057 0.000 1.064 63 I CA 1.368 62.661 61.300 -0.012 0.000 1.320 63 I CB -0.927 37.046 38.000 -0.044 0.000 1.028 63 I HN 0.304 nan 8.210 nan 0.000 0.406 64 A N 0.405 123.283 122.820 0.095 0.000 1.894 64 A HA -0.405 3.915 4.320 0.000 0.000 0.220 64 A C 2.199 179.857 177.584 0.122 0.000 1.237 64 A CA 2.755 54.845 52.037 0.088 0.000 0.660 64 A CB -1.323 17.733 19.000 0.093 0.000 0.835 64 A HN 0.628 nan 8.150 nan 0.000 0.461 65 H N 0.344 119.458 119.070 0.073 0.000 2.289 65 H HA -0.156 4.400 4.556 0.000 0.000 0.296 65 H C 2.203 177.545 175.328 0.025 0.000 1.091 65 H CA 2.378 58.464 56.048 0.063 0.000 1.274 65 H CB -0.281 29.553 29.762 0.120 0.000 1.364 65 H HN 0.552 nan 8.280 nan 0.000 0.490 66 R N 0.135 120.582 120.500 -0.088 0.000 2.080 66 R HA -0.123 4.217 4.340 0.000 0.000 0.236 66 R C 2.699 178.897 176.300 -0.169 0.000 1.137 66 R CA 1.706 57.675 56.100 -0.219 0.000 0.943 66 R CB -0.799 29.418 30.300 -0.139 0.000 0.846 66 R HN 0.357 nan 8.270 nan 0.000 0.431 67 L N 0.565 121.732 121.223 -0.093 0.000 2.197 67 L HA -0.176 4.164 4.340 0.000 0.000 0.215 67 L C 2.574 179.382 176.870 -0.103 0.000 1.095 67 L CA 1.534 56.329 54.840 -0.075 0.000 0.764 67 L CB -1.193 40.844 42.059 -0.037 0.000 0.897 67 L HN 0.423 nan 8.230 nan 0.000 0.436 68 G N 0.456 109.178 108.800 -0.131 0.000 2.414 68 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 68 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 68 G C 1.481 176.222 174.900 -0.265 0.000 1.188 68 G CA 0.457 45.434 45.100 -0.204 0.000 0.783 68 G HN 0.142 nan 8.290 nan 0.000 0.537 69 L N 1.141 122.199 121.223 -0.275 0.000 2.042 69 L HA 0.071 4.411 4.340 0.000 0.000 0.210 69 L C 1.610 178.383 176.870 -0.163 0.000 1.076 69 L CA 0.441 55.134 54.840 -0.246 0.000 0.749 69 L CB -0.726 41.179 42.059 -0.257 0.000 0.893 69 L HN 0.154 nan 8.230 nan 0.000 0.432 70 I N 3.250 123.741 120.570 -0.132 0.000 3.076 70 I HA -0.086 4.084 4.170 0.000 0.000 0.287 70 I C -1.578 174.501 176.117 -0.063 0.000 1.204 70 I CA -0.901 60.352 61.300 -0.078 0.000 1.370 70 I CB -0.380 37.584 38.000 -0.060 0.000 1.444 70 I HN 0.094 nan 8.210 nan 0.000 0.549 71 P HA 0.070 nan 4.420 nan 0.000 0.266 71 P C -0.823 176.478 177.300 0.002 0.000 1.193 71 P CA 0.238 63.325 63.100 -0.021 0.000 0.770 71 P CB 0.992 32.688 31.700 -0.008 0.000 0.836 72 L N 0.843 122.077 121.223 0.018 0.000 2.333 72 L HA 0.393 4.734 4.340 0.000 0.000 0.263 72 L C 0.437 177.334 176.870 0.046 0.000 1.014 72 L CA -1.247 53.613 54.840 0.033 0.000 0.820 72 L CB 1.763 43.838 42.059 0.026 0.000 1.352 72 L HN 0.280 nan 8.230 nan 0.000 0.421 73 Q N 1.226 121.064 119.800 0.064 0.000 2.395 73 Q HA 0.329 4.669 4.340 0.000 0.000 0.271 73 Q C -0.583 175.444 176.000 0.046 0.000 1.026 73 Q CA 0.307 56.151 55.803 0.068 0.000 0.900 73 Q CB 0.896 29.704 28.738 0.117 0.000 1.266 73 Q HN 0.577 nan 8.270 nan 0.000 0.430 74 S N 2.951 118.673 115.700 0.036 0.000 2.730 74 S HA 0.196 4.666 4.470 0.000 0.000 0.150 74 S C 0.027 174.634 174.600 0.012 0.000 1.139 74 S CA -0.526 57.687 58.200 0.020 0.000 1.155 74 S CB -0.517 62.698 63.200 0.024 0.000 1.682 74 S HN 0.791 nan 8.310 nan 0.000 0.452 75 M N 1.102 120.711 119.600 0.014 0.000 2.556 75 M HA 0.210 4.690 4.480 0.000 0.000 0.264 75 M C 0.315 176.615 176.300 0.001 0.000 1.163 75 M CA 1.197 56.502 55.300 0.009 0.000 1.186 75 M CB 0.272 32.880 32.600 0.013 0.000 1.321 75 M HN 0.301 nan 8.290 nan 0.000 0.485 76 D N 0.963 121.364 120.400 0.001 0.000 2.349 76 D HA -0.013 4.627 4.640 0.000 0.000 0.224 76 D C 1.793 178.081 176.300 -0.020 0.000 1.029 76 D CA 0.207 54.203 54.000 -0.006 0.000 0.879 76 D CB 0.047 40.846 40.800 -0.000 0.000 0.906 76 D HN 0.308 nan 8.370 nan 0.000 0.528 77 I N 1.694 122.248 120.570 -0.028 0.000 2.161 77 I HA -0.320 3.850 4.170 0.000 0.000 0.246 77 I C 1.537 177.612 176.117 -0.070 0.000 1.048 77 I CA 1.516 62.780 61.300 -0.059 0.000 1.314 77 I CB -0.680 37.278 38.000 -0.070 0.000 1.014 77 I HN 0.147 nan 8.210 nan 0.000 0.418 78 E N 0.422 120.593 120.200 -0.047 0.000 2.453 78 E HA -0.183 4.167 4.350 0.000 0.000 0.207 78 E C 0.813 177.401 176.600 -0.021 0.000 1.212 78 E CA 0.146 56.526 56.400 -0.035 0.000 0.959 78 E CB -0.312 29.378 29.700 -0.017 0.000 0.957 78 E HN 0.689 nan 8.360 nan 0.000 0.540 79 Q N -0.173 119.611 119.800 -0.027 0.000 2.052 79 Q HA 0.196 4.537 4.340 0.000 0.000 0.250 79 Q C -0.630 175.359 176.000 -0.017 0.000 0.851 79 Q CA -0.283 55.512 55.803 -0.013 0.000 1.029 79 Q CB 0.192 28.926 28.738 -0.006 0.000 1.274 79 Q HN 0.029 nan 8.270 nan 0.000 0.411 80 L N 1.131 122.332 121.223 -0.037 0.000 2.490 80 L HA 0.453 4.793 4.340 0.000 0.000 0.256 80 L C -0.648 176.190 176.870 -0.054 0.000 1.089 80 L CA -0.170 54.645 54.840 -0.042 0.000 0.916 80 L CB 1.348 43.372 42.059 -0.060 0.000 1.188 80 L HN 0.193 nan 8.230 nan 0.000 0.476 81 E N 2.458 122.657 120.200 -0.002 0.000 2.565 81 E HA -0.096 4.255 4.350 0.000 0.000 0.268 81 E C -0.892 175.740 176.600 0.053 0.000 1.000 81 E CA 0.729 57.156 56.400 0.046 0.000 0.964 81 E CB 0.327 30.066 29.700 0.065 0.000 0.955 81 E HN 0.420 nan 8.360 nan 0.000 0.459 82 Y N 1.360 121.625 120.300 -0.059 0.000 2.511 82 Y HA -0.091 4.459 4.550 0.000 0.000 0.332 82 Y C 1.756 177.620 175.900 -0.060 0.000 1.177 82 Y CA 0.290 58.343 58.100 -0.078 0.000 1.422 82 Y CB 0.742 39.138 38.460 -0.105 0.000 1.271 82 Y HN 0.528 nan 8.280 nan 0.000 0.550 83 S N 2.520 118.292 115.700 0.120 0.000 2.378 83 S HA -0.349 4.121 4.470 0.000 0.000 0.229 83 S C 1.958 176.572 174.600 0.024 0.000 1.052 83 S CA 2.121 60.366 58.200 0.075 0.000 1.084 83 S CB -0.404 62.846 63.200 0.083 0.000 0.950 83 S HN 0.805 nan 8.310 nan 0.000 0.440 84 R N 1.363 121.869 120.500 0.010 0.000 2.332 84 R HA -0.119 4.221 4.340 0.000 0.000 0.239 84 R C 0.615 176.838 176.300 -0.127 0.000 1.160 84 R CA 1.806 57.868 56.100 -0.063 0.000 1.020 84 R CB -0.455 29.791 30.300 -0.091 0.000 0.859 84 R HN 0.353 nan 8.270 nan 0.000 0.478 85 D N -0.127 120.207 120.400 -0.110 0.000 2.455 85 D HA 0.014 4.654 4.640 0.000 0.000 0.228 85 D C 0.151 176.285 176.300 -0.277 0.000 1.070 85 D CA 0.041 53.918 54.000 -0.205 0.000 0.881 85 D CB -0.172 40.559 40.800 -0.115 0.000 1.087 85 D HN 0.211 nan 8.370 nan 0.000 0.498 86 C N 2.309 121.546 119.300 -0.104 0.000 2.648 86 C HA 0.039 4.499 4.460 0.000 0.000 0.406 86 C C 1.599 176.560 174.990 -0.049 0.000 1.406 86 C CA -0.394 58.615 59.018 -0.015 0.000 1.610 86 C CB -1.827 25.945 27.740 0.053 0.000 2.451 86 C HN 0.133 nan 8.230 nan 0.000 0.608 87 F N 4.071 124.036 119.950 0.026 0.000 2.605 87 F HA 0.017 4.544 4.527 0.000 0.000 0.296 87 F C 1.967 177.783 175.800 0.027 0.000 1.146 87 F CA 0.336 58.349 58.000 0.022 0.000 1.478 87 F CB -1.085 37.925 39.000 0.016 0.000 1.107 87 F HN 0.787 nan 8.300 nan 0.000 0.600 88 C N 0.500 119.900 119.300 0.167 0.000 2.514 88 C HA 0.262 4.722 4.460 0.000 0.000 0.392 88 C C 0.779 175.824 174.990 0.092 0.000 1.294 88 C CA -1.439 57.657 59.018 0.130 0.000 1.957 88 C CB 0.111 27.924 27.740 0.123 0.000 2.541 88 C HN 0.549 nan 8.230 nan 0.000 0.569 89 E N 3.002 123.250 120.200 0.080 0.000 2.168 89 E HA -0.013 4.337 4.350 0.000 0.000 0.254 89 E C 0.325 176.947 176.600 0.036 0.000 1.228 89 E CA 1.119 57.549 56.400 0.049 0.000 0.956 89 E CB -0.314 29.412 29.700 0.042 0.000 1.031 89 E HN 0.976 nan 8.360 nan 0.000 0.441 90 D N 3.044 123.455 120.400 0.017 0.000 2.802 90 D HA -0.232 4.408 4.640 0.000 0.000 0.191 90 D C -0.513 175.758 176.300 -0.049 0.000 0.962 90 D CA 1.987 55.961 54.000 -0.043 0.000 1.004 90 D CB -1.708 39.027 40.800 -0.108 0.000 1.055 90 D HN 1.084 nan 8.370 nan 0.000 0.451 91 H N -3.464 115.622 119.070 0.026 0.000 2.945 91 H HA 0.267 4.823 4.556 0.000 0.000 0.209 91 H C -0.936 174.410 175.328 0.029 0.000 1.220 91 H CA -1.145 54.919 56.048 0.028 0.000 1.419 91 H CB -0.706 29.073 29.762 0.029 0.000 1.765 91 H HN 0.755 nan 8.280 nan 0.000 0.381 92 C N 0.201 119.521 119.300 0.034 0.000 3.275 92 C HA 0.271 4.731 4.460 0.000 0.000 0.340 92 C C 1.211 176.134 174.990 -0.112 0.000 1.366 92 C CA -0.164 58.809 59.018 -0.074 0.000 1.227 92 C CB 1.246 29.005 27.740 0.031 0.000 1.512 92 C HN 0.996 nan 8.230 nan 0.000 0.461 93 D N 0.208 120.547 120.400 -0.102 0.000 2.292 93 D HA -0.226 4.414 4.640 0.000 0.000 0.205 93 D C 1.454 177.727 176.300 -0.044 0.000 0.994 93 D CA 1.794 55.747 54.000 -0.078 0.000 0.897 93 D CB -0.016 40.754 40.800 -0.050 0.000 0.907 93 D HN 0.683 nan 8.370 nan 0.000 0.467 94 K N 0.227 120.616 120.400 -0.019 0.000 2.525 94 K HA -0.033 4.287 4.320 0.000 0.000 0.192 94 K C 1.457 178.062 176.600 0.008 0.000 1.029 94 K CA 0.564 56.854 56.287 0.005 0.000 1.029 94 K CB 0.171 32.689 32.500 0.031 0.000 0.814 94 K HN 0.361 nan 8.250 nan 0.000 0.503 95 C N -2.663 116.635 119.300 -0.004 0.000 4.343 95 C HA 0.335 4.795 4.460 0.000 0.000 0.364 95 C C -0.089 174.898 174.990 -0.006 0.000 1.825 95 C CA -0.278 58.743 59.018 0.006 0.000 1.833 95 C CB -0.295 27.470 27.740 0.041 0.000 3.065 95 C HN 0.142 nan 8.230 nan 0.000 0.632 96 S N 0.071 115.747 115.700 -0.040 0.000 2.579 96 S HA 0.836 5.306 4.470 0.000 0.000 0.272 96 S C -1.343 173.206 174.600 -0.086 0.000 1.141 96 S CA -0.433 57.739 58.200 -0.046 0.000 0.843 96 S CB 1.694 64.871 63.200 -0.038 0.000 1.122 96 S HN 0.535 nan 8.310 nan 0.000 0.468 97 V N 1.427 121.308 119.914 -0.054 0.000 2.604 97 V HA 0.620 4.740 4.120 0.000 0.000 0.305 97 V C -0.667 175.398 176.094 -0.049 0.000 1.043 97 V CA -0.677 61.584 62.300 -0.065 0.000 0.888 97 V CB 1.783 33.571 31.823 -0.058 0.000 0.995 97 V HN 0.850 nan 8.190 nan 0.000 0.429 98 V N 5.844 125.722 119.914 -0.060 0.000 2.435 98 V HA 0.547 4.667 4.120 0.000 0.000 0.290 98 V C -0.255 175.824 176.094 -0.025 0.000 1.030 98 V CA -0.489 61.794 62.300 -0.028 0.000 0.881 98 V CB 1.535 33.341 31.823 -0.028 0.000 0.983 98 V HN 0.603 nan 8.190 nan 0.000 0.445 99 L N 3.660 124.878 121.223 -0.008 0.000 2.354 99 L HA 0.719 5.060 4.340 0.000 0.000 0.269 99 L C 0.000 176.872 176.870 0.002 0.000 1.005 99 L CA -0.364 54.469 54.840 -0.011 0.000 0.819 99 L CB 2.393 44.445 42.059 -0.013 0.000 1.311 99 L HN 0.565 nan 8.230 nan 0.000 0.423 100 T N 2.269 116.825 114.554 0.003 0.000 2.950 100 T HA 0.752 5.102 4.350 0.000 0.000 0.288 100 T C -1.150 173.555 174.700 0.009 0.000 1.035 100 T CA -0.542 61.563 62.100 0.008 0.000 1.028 100 T CB 2.342 71.216 68.868 0.010 0.000 1.109 100 T HN 0.248 nan 8.240 nan 0.000 0.514 101 L N 1.724 122.952 121.223 0.008 0.000 2.543 101 L HA 0.471 4.811 4.340 0.000 0.000 0.265 101 L C -1.586 175.287 176.870 0.004 0.000 0.945 101 L CA -0.221 54.623 54.840 0.007 0.000 0.869 101 L CB 1.992 44.050 42.059 -0.001 0.000 1.294 101 L HN 0.684 nan 8.230 nan 0.000 0.405 102 Q N 3.219 123.027 119.800 0.013 0.000 2.315 102 Q HA 0.926 5.266 4.340 0.000 0.000 0.273 102 Q C -1.501 174.518 176.000 0.032 0.000 1.053 102 Q CA -0.867 54.945 55.803 0.015 0.000 0.817 102 Q CB 2.752 31.507 28.738 0.029 0.000 1.326 102 Q HN 0.814 nan 8.270 nan 0.000 0.423 103 A N 2.331 125.165 122.820 0.023 0.000 2.574 103 A HA 0.878 5.198 4.320 0.000 0.000 0.297 103 A C -2.066 175.571 177.584 0.089 0.000 1.062 103 A CA -0.470 51.602 52.037 0.059 0.000 0.686 103 A CB 1.488 20.501 19.000 0.022 0.000 1.285 103 A HN 0.685 nan 8.150 nan 0.000 0.403 104 F N 0.599 120.547 119.950 -0.003 0.000 2.596 104 F HA 0.550 5.077 4.527 0.000 0.000 0.311 104 F C 0.752 176.550 175.800 -0.004 0.000 1.116 104 F CA -0.652 57.346 58.000 -0.004 0.000 0.957 104 F CB 2.074 41.074 39.000 0.000 0.000 1.250 104 F HN 0.838 nan 8.300 nan 0.000 0.444 105 G N 3.315 112.428 108.800 0.521 0.000 2.821 105 G HA2 0.130 4.090 3.960 0.000 0.000 0.289 105 G HA3 0.130 4.090 3.960 0.000 0.000 0.289 105 G C 0.201 175.179 174.900 0.130 0.000 0.771 105 G CA -0.031 45.214 45.100 0.242 0.000 1.908 105 G HN 0.851 nan 8.290 nan 0.000 0.539 106 E N 1.546 121.764 120.200 0.028 0.000 2.057 106 E HA -0.025 4.325 4.350 0.000 0.000 0.190 106 E C 1.976 178.555 176.600 -0.035 0.000 0.969 106 E CA 0.466 56.814 56.400 -0.087 0.000 0.812 106 E CB 0.127 29.761 29.700 -0.110 0.000 0.777 106 E HN 0.483 nan 8.360 nan 0.000 0.455 107 S N 1.045 116.743 115.700 -0.003 0.000 2.544 107 S HA -0.027 4.443 4.470 0.000 0.000 0.290 107 S C 0.595 175.199 174.600 0.007 0.000 1.276 107 S CA -0.174 58.028 58.200 0.003 0.000 1.075 107 S CB 1.037 64.246 63.200 0.015 0.000 0.849 107 S HN 0.219 nan 8.310 nan 0.000 0.494 108 E N 1.967 122.167 120.200 0.001 0.000 2.428 108 E HA -0.015 4.335 4.350 0.000 0.000 0.199 108 E C -0.197 176.407 176.600 0.008 0.000 1.172 108 E CA 0.205 56.608 56.400 0.004 0.000 0.941 108 E CB -0.330 29.370 29.700 -0.000 0.000 1.001 108 E HN 0.822 nan 8.360 nan 0.000 0.501 109 S N -0.830 114.877 115.700 0.011 0.000 2.479 109 S HA 0.092 4.562 4.470 0.000 0.000 0.169 109 S C -0.476 174.132 174.600 0.013 0.000 1.181 109 S CA -0.800 57.407 58.200 0.011 0.000 1.169 109 S CB 0.615 63.821 63.200 0.010 0.000 1.384 109 S HN 0.004 nan 8.310 nan 0.000 0.412 110 T N 2.158 116.718 114.554 0.010 0.000 0.646 110 T HA -0.144 4.206 4.350 0.000 0.000 0.762 110 T C 0.013 174.717 174.700 0.008 0.000 0.991 110 T CA 1.234 63.337 62.100 0.003 0.000 4.018 110 T CB -0.895 67.971 68.868 -0.004 0.000 2.269 110 T HN 0.856 nan 8.240 nan 0.000 0.391 111 T N 6.046 120.603 114.554 0.006 0.000 2.794 111 T HA 0.391 4.741 4.350 0.000 0.000 0.280 111 T C 0.554 175.234 174.700 -0.033 0.000 0.987 111 T CA -0.827 61.282 62.100 0.015 0.000 0.993 111 T CB 0.875 69.766 68.868 0.037 0.000 0.939 111 T HN 0.567 nan 8.240 nan 0.000 0.449 112 N N 1.412 120.086 118.700 -0.042 0.000 2.498 112 N HA 0.454 5.194 4.740 0.000 0.000 0.287 112 N C -0.941 174.423 175.510 -0.242 0.000 1.097 112 N CA -0.651 52.249 53.050 -0.251 0.000 0.973 112 N CB 1.548 39.731 38.487 -0.507 0.000 1.153 112 N HN 0.244 nan 8.380 nan 0.000 0.472 113 V N 3.417 123.130 119.914 -0.335 0.000 2.311 113 V HA 0.293 4.413 4.120 0.000 0.000 0.275 113 V C -0.889 175.056 176.094 -0.247 0.000 1.022 113 V CA -0.533 61.663 62.300 -0.173 0.000 0.830 113 V CB -0.586 31.164 31.823 -0.121 0.000 1.012 113 V HN 0.552 nan 8.190 nan 0.000 0.452 114 Y N 1.740 122.028 120.300 -0.020 0.000 2.534 114 Y HA 0.302 4.852 4.550 0.000 0.000 0.329 114 Y C 1.790 177.679 175.900 -0.018 0.000 1.154 114 Y CA -0.332 57.755 58.100 -0.022 0.000 1.192 114 Y CB 1.656 40.107 38.460 -0.015 0.000 1.275 114 Y HN 0.605 nan 8.280 nan 0.000 0.491 115 S N 0.147 115.943 115.700 0.160 0.000 2.440 115 S HA -0.265 4.206 4.470 0.000 0.000 0.238 115 S C 1.568 176.215 174.600 0.079 0.000 1.010 115 S CA 1.596 59.844 58.200 0.081 0.000 0.972 115 S CB -0.530 62.703 63.200 0.055 0.000 0.774 115 S HN 0.820 nan 8.310 nan 0.000 0.501 116 K N 1.440 121.896 120.400 0.094 0.000 2.097 116 K HA -0.088 4.232 4.320 0.000 0.000 0.205 116 K C 0.997 177.636 176.600 0.064 0.000 1.050 116 K CA 1.517 57.838 56.287 0.057 0.000 0.938 116 K CB -0.538 31.969 32.500 0.012 0.000 0.718 116 K HN 0.215 nan 8.250 nan 0.000 0.442 117 D N 1.362 121.813 120.400 0.085 0.000 2.403 117 D HA -0.030 4.611 4.640 0.000 0.000 0.227 117 D C 0.388 176.718 176.300 0.050 0.000 0.995 117 D CA 0.597 54.639 54.000 0.069 0.000 0.928 117 D CB -0.074 40.775 40.800 0.081 0.000 0.887 117 D HN 0.290 nan 8.370 nan 0.000 0.529 118 L N 0.802 122.053 121.223 0.048 0.000 2.397 118 L HA 0.171 4.511 4.340 0.000 0.000 0.271 118 L C 0.056 176.947 176.870 0.034 0.000 1.148 118 L CA -0.350 54.510 54.840 0.033 0.000 0.825 118 L CB 1.491 43.566 42.059 0.027 0.000 1.117 118 L HN -0.288 nan 8.230 nan 0.000 0.456 119 V N 4.366 124.291 119.914 0.019 0.000 2.444 119 V HA 0.371 4.491 4.120 0.000 0.000 0.294 119 V C 0.150 176.238 176.094 -0.011 0.000 1.022 119 V CA -0.538 61.772 62.300 0.015 0.000 0.850 119 V CB 1.812 33.647 31.823 0.019 0.000 0.992 119 V HN 0.494 nan 8.190 nan 0.000 0.426 120 I N 4.446 124.997 120.570 -0.033 0.000 2.471 120 I HA 0.159 4.329 4.170 0.000 0.000 0.286 120 I C 0.731 176.825 176.117 -0.039 0.000 1.079 120 I CA 0.165 61.422 61.300 -0.071 0.000 1.398 120 I CB 1.498 39.407 38.000 -0.151 0.000 1.403 120 I HN 0.452 nan 8.210 nan 0.000 0.530 121 V N 3.770 123.663 119.914 -0.035 0.000 3.556 121 V HA 0.034 4.154 4.120 0.000 0.000 0.287 121 V C 0.789 176.865 176.094 -0.030 0.000 1.422 121 V CA 0.006 62.293 62.300 -0.022 0.000 1.038 121 V CB 0.034 31.851 31.823 -0.010 0.000 0.850 121 V HN 0.815 nan 8.190 nan 0.000 0.437 122 S N 0.322 115.993 115.700 -0.048 0.000 2.713 122 S HA 0.436 4.906 4.470 0.000 0.000 0.283 122 S C -0.246 174.325 174.600 -0.048 0.000 1.161 122 S CA -0.499 57.667 58.200 -0.057 0.000 0.999 122 S CB 1.264 64.412 63.200 -0.088 0.000 1.039 122 S HN 0.315 nan 8.310 nan 0.000 0.548 123 N N 0.017 118.692 118.700 -0.042 0.000 2.452 123 N HA 0.163 4.903 4.740 0.000 0.000 0.266 123 N C 0.425 175.914 175.510 -0.034 0.000 1.175 123 N CA -0.185 52.847 53.050 -0.030 0.000 0.945 123 N CB 0.001 38.475 38.487 -0.022 0.000 1.063 123 N HN 0.657 nan 8.380 nan 0.000 0.472 124 L N 3.159 124.365 121.223 -0.028 0.000 2.492 124 L HA 0.081 4.421 4.340 0.000 0.000 0.223 124 L C 0.738 177.600 176.870 -0.013 0.000 1.132 124 L CA 0.064 54.888 54.840 -0.027 0.000 0.850 124 L CB -0.202 41.846 42.059 -0.018 0.000 0.966 124 L HN 0.694 nan 8.230 nan 0.000 0.454 125 M N 0.023 119.618 119.600 -0.009 0.000 2.682 125 M HA -0.181 4.299 4.480 0.000 0.000 0.196 125 M C 0.885 177.186 176.300 0.002 0.000 0.542 125 M CA 1.058 56.355 55.300 -0.004 0.000 0.593 125 M CB -2.708 29.889 32.600 -0.006 0.000 2.183 125 M HN 0.489 nan 8.290 nan 0.000 0.663 126 G N 2.171 110.975 108.800 0.008 0.000 2.342 126 G HA2 -0.192 3.769 3.960 0.000 0.000 0.267 126 G HA3 -0.192 3.769 3.960 0.000 0.000 0.267 126 G C 0.031 174.940 174.900 0.015 0.000 0.922 126 G CA 0.664 45.773 45.100 0.015 0.000 1.342 126 G HN 1.008 nan 8.290 nan 0.000 0.430 127 R N -0.192 120.320 120.500 0.021 0.000 2.633 127 R HA 0.361 4.702 4.340 0.000 0.000 0.255 127 R C -0.795 175.527 176.300 0.036 0.000 1.106 127 R CA -1.276 54.836 56.100 0.020 0.000 0.959 127 R CB 0.618 30.923 30.300 0.007 0.000 1.259 127 R HN 0.074 nan 8.270 nan 0.000 0.453 128 N N 2.603 121.328 118.700 0.040 0.000 2.429 128 N HA 0.240 4.981 4.740 0.000 0.000 0.271 128 N C -0.670 174.872 175.510 0.053 0.000 1.272 128 N CA 0.625 53.713 53.050 0.063 0.000 0.921 128 N CB 0.194 38.707 38.487 0.043 0.000 1.128 128 N HN 0.599 nan 8.380 nan 0.000 0.481 129 I N -0.183 120.428 120.570 0.069 0.000 2.836 129 I HA 0.184 4.354 4.170 0.000 0.000 0.298 129 I C 0.684 176.780 176.117 -0.035 0.000 1.600 129 I CA -0.379 60.933 61.300 0.020 0.000 0.972 129 I CB 1.315 39.310 38.000 -0.009 0.000 1.385 129 I HN 0.543 nan 8.210 nan 0.000 0.520 130 G N 2.956 111.734 108.800 -0.037 0.000 2.200 130 G HA2 -0.248 3.713 3.960 0.000 0.000 0.267 130 G HA3 -0.248 3.713 3.960 0.000 0.000 0.267 130 G C 0.077 174.894 174.900 -0.137 0.000 0.993 130 G CA 0.437 45.486 45.100 -0.086 0.000 0.701 130 G HN 0.691 nan 8.290 nan 0.000 0.524 131 H N 0.801 119.874 119.070 0.005 0.000 2.604 131 H HA 0.321 4.877 4.556 0.000 0.000 0.306 131 H C -2.214 173.116 175.328 0.003 0.000 1.075 131 H CA -1.953 54.096 56.048 0.003 0.000 1.357 131 H CB 1.292 31.055 29.762 0.001 0.000 1.426 131 H HN 0.070 nan 8.280 nan 0.000 0.470 132 P HA -0.056 nan 4.420 nan 0.000 0.258 132 P C 0.183 177.528 177.300 0.075 0.000 1.172 132 P CA 0.556 63.704 63.100 0.080 0.000 0.762 132 P CB 0.267 32.011 31.700 0.073 0.000 0.764 133 I N 4.938 125.537 120.570 0.048 0.000 2.441 133 I HA 0.238 4.408 4.170 0.000 0.000 0.287 133 I C 0.648 176.776 176.117 0.018 0.000 1.049 133 I CA -0.126 61.194 61.300 0.033 0.000 1.381 133 I CB 0.398 38.415 38.000 0.027 0.000 1.409 133 I HN 0.155 nan 8.210 nan 0.000 0.523 134 I N 6.020 126.593 120.570 0.006 0.000 2.509 134 I HA 0.307 4.477 4.170 0.000 0.000 0.293 134 I C 0.022 176.134 176.117 -0.008 0.000 1.020 134 I CA -0.358 60.939 61.300 -0.004 0.000 1.088 134 I CB 1.892 39.882 38.000 -0.016 0.000 1.267 134 I HN 0.641 nan 8.210 nan 0.000 0.430 135 Q N 1.992 121.787 119.800 -0.008 0.000 2.036 135 Q HA 0.101 4.441 4.340 0.000 0.000 0.208 135 Q C -0.486 175.508 176.000 -0.010 0.000 0.770 135 Q CA -0.268 55.531 55.803 -0.007 0.000 0.992 135 Q CB 1.252 29.990 28.738 0.001 0.000 1.209 135 Q HN 0.609 nan 8.270 nan 0.000 0.445 136 D N 1.714 122.104 120.400 -0.017 0.000 2.382 136 D HA -0.015 4.625 4.640 0.000 0.000 0.245 136 D C 0.784 177.065 176.300 -0.031 0.000 1.120 136 D CA 0.368 54.354 54.000 -0.023 0.000 0.890 136 D CB 1.301 42.079 40.800 -0.037 0.000 1.201 136 D HN 0.026 nan 8.370 nan 0.000 0.433 137 K N 3.281 123.665 120.400 -0.026 0.000 1.977 137 K HA -0.275 4.045 4.320 0.000 0.000 0.218 137 K C 1.464 178.039 176.600 -0.041 0.000 1.051 137 K CA 1.758 58.029 56.287 -0.027 0.000 0.953 137 K CB -0.058 32.430 32.500 -0.020 0.000 0.727 137 K HN 0.390 nan 8.250 nan 0.000 0.445 138 E N -0.890 119.277 120.200 -0.054 0.000 2.048 138 E HA -0.137 4.213 4.350 0.000 0.000 0.202 138 E C 0.931 177.480 176.600 -0.086 0.000 1.021 138 E CA 1.966 58.321 56.400 -0.074 0.000 0.825 138 E CB -0.189 29.449 29.700 -0.102 0.000 0.756 138 E HN 0.733 nan 8.360 nan 0.000 0.454 139 G N -0.315 108.422 108.800 -0.106 0.000 2.321 139 G HA2 -0.118 3.842 3.960 0.000 0.000 0.177 139 G HA3 -0.118 3.842 3.960 0.000 0.000 0.177 139 G C -0.139 174.676 174.900 -0.143 0.000 1.072 139 G CA 0.061 45.101 45.100 -0.100 0.000 0.768 139 G HN 0.288 nan 8.290 nan 0.000 0.481 140 N N 0.192 118.766 118.700 -0.210 0.000 2.116 140 N HA 0.233 4.973 4.740 0.000 0.000 0.230 140 N C 1.080 176.497 175.510 -0.154 0.000 1.326 140 N CA 0.145 53.009 53.050 -0.311 0.000 0.867 140 N CB 1.097 39.098 38.487 -0.810 0.000 1.174 140 N HN 0.992 nan 8.380 nan 0.000 0.506 141 G N 1.756 110.518 108.800 -0.064 0.000 2.956 141 G HA2 -0.075 3.886 3.960 0.000 0.000 0.258 141 G HA3 -0.075 3.886 3.960 0.000 0.000 0.258 141 G C 0.441 175.408 174.900 0.110 0.000 0.437 141 G CA 0.581 45.697 45.100 0.027 0.000 1.163 141 G HN 0.447 nan 8.290 nan 0.000 0.231 142 V N 1.823 121.800 119.914 0.104 0.000 4.273 142 V HA -0.208 3.912 4.120 0.000 0.000 0.450 142 V C 0.508 176.670 176.094 0.113 0.000 0.683 142 V CA 0.760 63.108 62.300 0.081 0.000 1.815 142 V CB -1.094 30.748 31.823 0.031 0.000 2.190 142 V HN 1.542 nan 8.190 nan 0.000 0.492 143 L N 6.370 127.632 121.223 0.065 0.000 2.407 143 L HA 0.351 4.691 4.340 0.000 0.000 0.282 143 L C 1.035 177.808 176.870 -0.161 0.000 1.110 143 L CA 0.483 55.247 54.840 -0.125 0.000 0.863 143 L CB 0.293 42.245 42.059 -0.178 0.000 1.207 143 L HN 0.531 nan 8.230 nan 0.000 0.454 144 I N 3.754 124.221 120.570 -0.171 0.000 2.163 144 I HA -0.134 4.036 4.170 0.000 0.000 0.240 144 I C 0.942 176.933 176.117 -0.209 0.000 1.081 144 I CA 1.581 62.786 61.300 -0.159 0.000 1.353 144 I CB 0.025 37.953 38.000 -0.119 0.000 1.054 144 I HN 0.867 nan 8.210 nan 0.000 0.407 145 C N -1.251 117.911 119.300 -0.230 0.000 3.253 145 C HA 0.405 4.866 4.460 0.000 0.000 0.342 145 C C -1.236 173.629 174.990 -0.209 0.000 1.306 145 C CA -1.323 57.560 59.018 -0.225 0.000 1.207 145 C CB 1.116 28.724 27.740 -0.219 0.000 1.479 145 C HN 0.191 nan 8.230 nan 0.000 0.469 146 K N 1.182 121.480 120.400 -0.170 0.000 2.280 146 K HA 0.989 5.309 4.320 0.000 0.000 0.234 146 K C -0.853 175.694 176.600 -0.089 0.000 1.028 146 K CA -0.618 55.589 56.287 -0.133 0.000 0.882 146 K CB 1.741 34.172 32.500 -0.115 0.000 1.194 146 K HN 0.956 nan 8.250 nan 0.000 0.458 147 L N -3.020 118.169 121.223 -0.057 0.000 2.869 147 L HA 0.545 4.885 4.340 0.000 0.000 0.265 147 L C -0.323 176.544 176.870 -0.005 0.000 1.011 147 L CA -1.286 53.535 54.840 -0.030 0.000 0.913 147 L CB 1.693 43.736 42.059 -0.027 0.000 1.490 147 L HN 0.533 nan 8.230 nan 0.000 0.410 148 R N 0.386 120.890 120.500 0.007 0.000 1.557 148 R HA 0.397 4.737 4.340 0.000 0.000 0.106 148 R C 1.129 177.456 176.300 0.044 0.000 1.616 148 R CA -0.269 55.843 56.100 0.020 0.000 1.892 148 R CB 0.214 30.522 30.300 0.014 0.000 1.185 148 R HN 0.763 nan 8.270 nan 0.000 0.608 149 K N -0.529 119.898 120.400 0.046 0.000 2.008 149 K HA -0.100 4.220 4.320 0.000 0.000 0.226 149 K C 1.119 177.792 176.600 0.122 0.000 0.994 149 K CA 1.609 57.934 56.287 0.064 0.000 1.069 149 K CB -0.789 31.741 32.500 0.051 0.000 0.760 149 K HN 0.574 nan 8.250 nan 0.000 0.465 150 G N 1.775 110.659 108.800 0.140 0.000 4.178 150 G HA2 0.078 4.038 3.960 0.000 0.000 0.287 150 G HA3 0.078 4.038 3.960 0.000 0.000 0.287 150 G C -0.581 174.380 174.900 0.102 0.000 1.293 150 G CA -0.190 45.065 45.100 0.258 0.000 1.393 150 G HN 0.265 nan 8.290 nan 0.000 0.623 151 Q N 0.593 120.431 119.800 0.063 0.000 2.279 151 Q HA 0.301 4.641 4.340 0.000 0.000 0.256 151 Q C -0.411 175.511 176.000 -0.129 0.000 0.937 151 Q CA -0.060 55.721 55.803 -0.037 0.000 0.933 151 Q CB 2.233 30.962 28.738 -0.015 0.000 1.189 151 Q HN 0.582 nan 8.270 nan 0.000 0.417 152 E N 2.238 122.291 120.200 -0.245 0.000 2.281 152 E HA 0.610 4.960 4.350 0.000 0.000 0.257 152 E C -1.578 174.913 176.600 -0.182 0.000 0.971 152 E CA -0.920 55.273 56.400 -0.345 0.000 0.839 152 E CB 1.186 30.557 29.700 -0.548 0.000 1.238 152 E HN 0.313 nan 8.360 nan 0.000 0.412 153 L N 2.087 123.218 121.223 -0.153 0.000 2.740 153 L HA 0.308 4.648 4.340 0.000 0.000 0.250 153 L C -1.873 174.956 176.870 -0.068 0.000 0.997 153 L CA -0.008 54.777 54.840 -0.092 0.000 0.968 153 L CB 0.845 42.861 42.059 -0.071 0.000 1.248 153 L HN 0.394 nan 8.230 nan 0.000 0.476 154 K N 4.817 125.179 120.400 -0.063 0.000 2.235 154 K HA 0.702 5.022 4.320 0.000 0.000 0.266 154 K C -0.675 175.910 176.600 -0.024 0.000 0.980 154 K CA -0.584 55.680 56.287 -0.039 0.000 0.849 154 K CB 2.039 34.515 32.500 -0.039 0.000 1.098 154 K HN 0.469 nan 8.250 nan 0.000 0.445 155 L N 0.596 121.812 121.223 -0.013 0.000 2.876 155 L HA 0.594 4.934 4.340 0.000 0.000 0.227 155 L C -0.312 176.561 176.870 0.005 0.000 2.036 155 L CA -0.848 53.989 54.840 -0.004 0.000 2.532 155 L CB 1.623 43.680 42.059 -0.004 0.000 2.567 155 L HN 0.582 nan 8.230 nan 0.000 0.601 156 T N 0.010 114.571 114.554 0.011 0.000 3.609 156 T HA 0.111 4.461 4.350 0.000 0.000 0.422 156 T C -1.185 173.532 174.700 0.029 0.000 1.055 156 T CA -0.743 61.369 62.100 0.021 0.000 1.036 156 T CB -0.090 68.794 68.868 0.027 0.000 1.350 156 T HN 0.572 nan 8.240 nan 0.000 0.425 157 C N 2.518 121.836 119.300 0.030 0.000 2.668 157 C HA 1.003 5.463 4.460 0.000 0.000 0.355 157 C C -0.158 174.868 174.990 0.059 0.000 1.277 157 C CA -0.784 58.258 59.018 0.039 0.000 1.787 157 C CB 1.657 29.411 27.740 0.023 0.000 2.233 157 C HN 0.805 nan 8.230 nan 0.000 0.495 158 V N 1.184 121.147 119.914 0.081 0.000 2.612 158 V HA 0.683 4.804 4.120 0.000 0.000 0.301 158 V C 0.107 176.268 176.094 0.111 0.000 1.059 158 V CA -0.226 62.142 62.300 0.114 0.000 0.886 158 V CB 1.215 33.163 31.823 0.210 0.000 1.007 158 V HN 1.168 nan 8.190 nan 0.000 0.426 159 A N 5.092 127.964 122.820 0.087 0.000 2.279 159 A HA 0.950 5.270 4.320 0.000 0.000 0.303 159 A C -0.184 177.482 177.584 0.137 0.000 1.108 159 A CA -0.455 51.650 52.037 0.114 0.000 0.830 159 A CB 1.132 20.177 19.000 0.075 0.000 1.106 159 A HN 0.841 nan 8.150 nan 0.000 0.493 160 K N 0.049 120.573 120.400 0.207 0.000 2.430 160 K HA 0.372 4.693 4.320 0.000 0.000 0.268 160 K C -0.090 176.537 176.600 0.045 0.000 1.043 160 K CA -0.917 55.448 56.287 0.129 0.000 0.899 160 K CB 1.766 34.363 32.500 0.160 0.000 1.472 160 K HN 0.652 nan 8.250 nan 0.000 0.451 161 K N 0.116 120.398 120.400 -0.196 0.000 3.045 161 K HA 0.297 4.617 4.320 0.000 0.000 0.355 161 K C -0.095 175.970 176.600 -0.892 0.000 1.033 161 K CA 1.312 57.297 56.287 -0.504 0.000 1.253 161 K CB -0.280 31.663 32.500 -0.928 0.000 1.198 161 K HN 0.785 nan 8.250 nan 0.000 0.487 162 G N -0.125 108.061 108.800 -1.023 0.000 2.697 162 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 162 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 162 G C -0.796 173.414 174.900 -1.149 0.000 1.179 162 G CA -0.338 43.829 45.100 -1.555 0.000 0.765 162 G HN 0.670 nan 8.290 nan 0.000 0.649 163 I N -1.262 119.043 120.570 -0.441 0.000 3.042 163 I HA 0.796 4.966 4.170 0.000 0.000 0.310 163 I C 1.307 177.603 176.117 0.299 0.000 1.117 163 I CA -0.949 60.374 61.300 0.038 0.000 1.003 163 I CB 1.621 39.638 38.000 0.028 0.000 1.228 163 I HN 1.372 nan 8.210 nan 0.000 0.443 164 A N 1.901 124.888 122.820 0.278 0.000 2.255 164 A HA -0.159 4.161 4.320 0.000 0.000 0.218 164 A C 1.975 179.685 177.584 0.210 0.000 1.175 164 A CA 1.644 53.833 52.037 0.254 0.000 0.682 164 A CB -0.748 18.351 19.000 0.165 0.000 0.784 164 A HN 0.830 nan 8.150 nan 0.000 0.482 165 K N -1.069 119.438 120.400 0.178 0.000 2.099 165 K HA 0.006 4.326 4.320 0.000 0.000 0.203 165 K C 1.822 178.524 176.600 0.170 0.000 1.047 165 K CA 0.858 57.223 56.287 0.129 0.000 0.963 165 K CB -0.065 32.481 32.500 0.076 0.000 0.759 165 K HN 0.499 nan 8.250 nan 0.000 0.451 166 E N -0.179 120.159 120.200 0.230 0.000 2.409 166 E HA -0.093 4.257 4.350 0.000 0.000 0.198 166 E C -0.490 176.391 176.600 0.469 0.000 1.024 166 E CA 0.766 57.349 56.400 0.304 0.000 0.861 166 E CB 0.158 30.032 29.700 0.291 0.000 0.788 166 E HN 0.268 nan 8.360 nan 0.000 0.521 167 H N -3.922 115.364 119.070 0.361 0.000 2.869 167 H HA 0.111 4.667 4.556 0.000 0.000 0.265 167 H C -0.123 175.323 175.328 0.196 0.000 1.227 167 H CA 0.061 56.236 56.048 0.212 0.000 1.677 167 H CB 0.309 30.110 29.762 0.065 0.000 1.927 167 H HN -0.059 nan 8.280 nan 0.000 0.495 168 A N 3.845 126.911 122.820 0.411 0.000 1.969 168 A HA -0.158 4.163 4.320 0.000 0.000 0.218 168 A C 2.043 179.587 177.584 -0.067 0.000 1.169 168 A CA 1.468 53.599 52.037 0.157 0.000 0.635 168 A CB -0.580 18.505 19.000 0.142 0.000 0.810 168 A HN 0.719 nan 8.150 nan 0.000 0.445 169 K N -1.551 118.561 120.400 -0.481 0.000 2.374 169 K HA -0.223 4.097 4.320 0.000 0.000 0.202 169 K C 1.512 177.862 176.600 -0.417 0.000 1.044 169 K CA 1.660 57.594 56.287 -0.589 0.000 0.933 169 K CB -0.272 31.631 32.500 -0.996 0.000 0.745 169 K HN 0.660 nan 8.250 nan 0.000 0.474 170 W N 1.734 122.987 121.300 -0.078 0.000 2.580 170 W HA 0.247 4.907 4.660 0.000 0.000 0.287 170 W C 1.072 177.584 176.519 -0.011 0.000 1.175 170 W CA 0.620 57.948 57.345 -0.028 0.000 1.409 170 W CB -1.055 28.410 29.460 0.008 0.000 1.101 170 W HN 0.182 nan 8.180 nan 0.000 0.558 171 G N 2.488 111.427 108.800 0.232 0.000 2.349 171 G HA2 -0.024 3.936 3.960 0.000 0.000 0.232 171 G HA3 -0.024 3.936 3.960 0.000 0.000 0.232 171 G C -1.471 173.486 174.900 0.095 0.000 1.240 171 G CA -0.303 44.882 45.100 0.142 0.000 0.870 171 G HN 0.039 nan 8.290 nan 0.000 0.528 172 P HA 0.170 nan 4.420 nan 0.000 0.277 172 P C 1.631 178.961 177.300 0.051 0.000 1.260 172 P CA 0.630 63.766 63.100 0.060 0.000 0.878 172 P CB 0.718 32.453 31.700 0.059 0.000 1.319 173 A N 2.292 125.145 122.820 0.055 0.000 1.848 173 A HA 0.016 4.336 4.320 0.000 0.000 0.217 173 A C 2.049 179.660 177.584 0.045 0.000 1.220 173 A CA 3.484 55.552 52.037 0.052 0.000 0.645 173 A CB -1.629 17.402 19.000 0.052 0.000 0.842 173 A HN 0.326 nan 8.150 nan 0.000 0.451 174 A N -3.711 119.133 122.820 0.040 0.000 3.829 174 A HA 0.324 4.644 4.320 0.000 0.000 0.264 174 A C 1.047 178.650 177.584 0.032 0.000 0.998 174 A CA 1.907 53.964 52.037 0.032 0.000 1.270 174 A CB -1.864 17.153 19.000 0.028 0.000 1.063 174 A HN 2.769 nan 8.150 nan 0.000 0.879 175 A N -2.243 120.600 122.820 0.037 0.000 2.546 175 A HA 0.592 4.912 4.320 0.000 0.000 0.303 175 A C -0.921 176.690 177.584 0.046 0.000 0.919 175 A CA 0.147 52.206 52.037 0.037 0.000 0.603 175 A CB -0.108 18.913 19.000 0.034 0.000 1.374 175 A HN 1.638 nan 8.150 nan 0.000 0.442 176 I N 1.066 121.667 120.570 0.051 0.000 2.702 176 I HA 0.207 4.377 4.170 0.000 0.000 0.287 176 I C -0.123 176.047 176.117 0.089 0.000 1.342 176 I CA -0.343 60.998 61.300 0.068 0.000 1.063 176 I CB 2.060 40.106 38.000 0.078 0.000 1.331 176 I HN 0.856 nan 8.210 nan 0.000 0.427 177 E N 4.809 125.054 120.200 0.076 0.000 2.392 177 E HA 0.487 4.837 4.350 0.000 0.000 0.256 177 E C -1.372 175.349 176.600 0.201 0.000 1.145 177 E CA -0.012 56.442 56.400 0.090 0.000 0.929 177 E CB 1.651 31.364 29.700 0.021 0.000 0.998 177 E HN 0.331 nan 8.360 nan 0.000 0.442 178 F N 0.604 120.561 119.950 0.011 0.000 2.660 178 F HA 0.217 4.744 4.527 0.000 0.000 0.320 178 F C -1.031 174.823 175.800 0.089 0.000 1.099 178 F CA -0.239 57.800 58.000 0.065 0.000 1.061 178 F CB 1.405 40.449 39.000 0.073 0.000 1.300 178 F HN 0.540 nan 8.300 nan 0.000 0.479 179 E N 3.875 123.983 120.200 -0.153 0.000 2.427 179 E HA 0.528 4.878 4.350 0.000 0.000 0.279 179 E C -2.122 174.518 176.600 0.066 0.000 1.120 179 E CA -0.655 55.716 56.400 -0.048 0.000 0.869 179 E CB 2.610 32.266 29.700 -0.074 0.000 1.393 179 E HN 0.667 nan 8.360 nan 0.000 0.443 180 Y N -0.499 119.801 120.300 -0.001 0.000 2.717 180 Y HA 0.373 4.923 4.550 0.000 0.000 0.345 180 Y C -0.782 175.083 175.900 -0.059 0.000 1.187 180 Y CA -0.471 57.610 58.100 -0.032 0.000 1.128 180 Y CB 0.314 38.581 38.460 -0.322 0.000 1.360 180 Y HN 0.612 nan 8.280 nan 0.000 0.467 181 D N 1.582 122.094 120.400 0.188 0.000 2.723 181 D HA -0.136 4.504 4.640 0.000 0.000 0.236 181 D C -1.436 174.838 176.300 -0.043 0.000 1.138 181 D CA 1.166 55.222 54.000 0.093 0.000 0.676 181 D CB -0.045 40.838 40.800 0.138 0.000 1.069 181 D HN 0.569 nan 8.370 nan 0.000 0.430 182 P HA -0.192 nan 4.420 nan 0.000 0.218 182 P C 0.246 177.313 177.300 -0.388 0.000 1.150 182 P CA 1.433 64.303 63.100 -0.383 0.000 0.841 182 P CB -0.116 31.220 31.700 -0.606 0.000 0.784 183 W N 0.892 122.168 121.300 -0.040 0.000 2.282 183 W HA 0.318 4.978 4.660 0.000 0.000 0.322 183 W C 0.434 176.953 176.519 -0.000 0.000 1.011 183 W CA -1.071 56.255 57.345 -0.031 0.000 1.392 183 W CB -0.222 29.219 29.460 -0.031 0.000 1.215 183 W HN -0.192 nan 8.180 nan 0.000 0.394 184 N N 3.465 122.293 118.700 0.213 0.000 2.360 184 N HA -0.103 4.637 4.740 0.000 0.000 0.292 184 N C 0.775 176.395 175.510 0.183 0.000 1.330 184 N CA 0.773 53.940 53.050 0.196 0.000 1.009 184 N CB 0.423 39.093 38.487 0.305 0.000 1.419 184 N HN 0.411 nan 8.380 nan 0.000 0.487 185 K N 1.857 122.327 120.400 0.117 0.000 2.334 185 K HA 0.086 4.406 4.320 0.000 0.000 0.195 185 K C 0.663 177.264 176.600 0.001 0.000 1.045 185 K CA 0.461 56.774 56.287 0.043 0.000 1.004 185 K CB 0.421 32.910 32.500 -0.019 0.000 0.837 185 K HN 0.297 nan 8.250 nan 0.000 0.510 186 L N 1.029 122.272 121.223 0.033 0.000 2.592 186 L HA 0.127 4.467 4.340 0.000 0.000 0.227 186 L C 0.092 177.185 176.870 0.373 0.000 1.127 186 L CA 0.583 55.481 54.840 0.095 0.000 0.884 186 L CB -0.281 41.653 42.059 -0.209 0.000 1.065 186 L HN 0.016 nan 8.230 nan 0.000 0.457 187 K N 0.214 120.813 120.400 0.333 0.000 3.148 187 K HA -0.272 4.048 4.320 0.000 0.000 0.267 187 K C 0.421 177.224 176.600 0.338 0.000 0.996 187 K CA 0.458 56.948 56.287 0.337 0.000 0.737 187 K CB -1.738 30.980 32.500 0.365 0.000 1.308 187 K HN 0.572 nan 8.250 nan 0.000 0.470 188 H N -0.650 118.506 119.070 0.144 0.000 2.556 188 H HA 0.013 4.569 4.556 0.000 0.000 0.273 188 H C 0.337 175.668 175.328 0.005 0.000 1.030 188 H CA 0.354 56.464 56.048 0.102 0.000 1.156 188 H CB 0.503 30.358 29.762 0.155 0.000 1.326 188 H HN 0.218 nan 8.280 nan 0.000 0.609 189 T N -0.609 113.992 114.554 0.079 0.000 2.802 189 T HA 0.066 4.417 4.350 0.000 0.000 0.311 189 T C -1.315 173.342 174.700 -0.070 0.000 1.405 189 T CA -0.896 61.145 62.100 -0.100 0.000 1.016 189 T CB 2.779 71.430 68.868 -0.362 0.000 1.352 189 T HN 0.029 nan 8.240 nan 0.000 0.498 190 D N 1.113 121.446 120.400 -0.111 0.000 2.420 190 D HA 0.319 4.959 4.640 0.000 0.000 0.255 190 D C -0.954 175.347 176.300 0.003 0.000 1.185 190 D CA -0.348 53.656 54.000 0.007 0.000 0.904 190 D CB 0.479 41.294 40.800 0.025 0.000 1.102 190 D HN 0.373 nan 8.370 nan 0.000 0.534 191 Y N 1.200 121.541 120.300 0.068 0.000 2.620 191 Y HA 0.013 4.564 4.550 0.000 0.000 0.330 191 Y C 0.599 176.680 175.900 0.302 0.000 1.186 191 Y CA -0.101 58.103 58.100 0.174 0.000 1.467 191 Y CB 0.451 39.000 38.460 0.148 0.000 1.262 191 Y HN 0.370 nan 8.280 nan 0.000 0.550 192 W N 7.227 128.815 121.300 0.480 0.000 2.316 192 W HA 0.402 5.062 4.660 0.000 0.000 0.311 192 W C -1.158 175.523 176.519 0.271 0.000 1.217 192 W CA -0.617 56.852 57.345 0.206 0.000 1.199 192 W CB 0.247 29.833 29.460 0.210 0.000 1.202 192 W HN 0.476 nan 8.180 nan 0.000 0.528 193 Y N 1.825 121.891 120.300 -0.390 0.000 2.889 193 Y HA 0.579 5.129 4.550 0.000 0.000 0.317 193 Y C 0.094 175.576 175.900 -0.698 0.000 1.414 193 Y CA -1.682 56.186 58.100 -0.386 0.000 1.091 193 Y CB 0.849 39.264 38.460 -0.075 0.000 1.358 193 Y HN 0.463 nan 8.280 nan 0.000 0.487 194 E N -1.318 118.890 120.200 0.013 0.000 2.489 194 E HA 0.173 4.523 4.350 0.000 0.000 0.208 194 E C 0.407 176.974 176.600 -0.055 0.000 0.814 194 E CA 0.514 56.864 56.400 -0.083 0.000 1.348 194 E CB 0.966 30.600 29.700 -0.110 0.000 1.334 194 E HN 0.767 nan 8.360 nan 0.000 0.672 195 Q N -0.754 118.948 119.800 -0.162 0.000 2.486 195 Q HA 0.148 4.489 4.340 0.000 0.000 0.204 195 Q C -0.834 174.885 176.000 -0.468 0.000 0.736 195 Q CA 0.098 55.741 55.803 -0.267 0.000 0.933 195 Q CB 1.559 30.213 28.738 -0.140 0.000 1.308 195 Q HN -0.128 nan 8.270 nan 0.000 0.469 196 D N -0.577 119.613 120.400 -0.350 0.000 2.890 196 D HA 0.159 4.799 4.640 0.000 0.000 0.233 196 D C 0.286 176.536 176.300 -0.083 0.000 1.306 196 D CA 0.218 54.038 54.000 -0.301 0.000 0.929 196 D CB 1.826 42.535 40.800 -0.152 0.000 1.512 196 D HN 0.151 nan 8.370 nan 0.000 0.568 197 S N 2.756 118.476 115.700 0.034 0.000 2.354 197 S HA -0.196 4.274 4.470 0.000 0.000 0.219 197 S C 2.210 176.905 174.600 0.159 0.000 1.035 197 S CA 1.256 59.631 58.200 0.291 0.000 1.037 197 S CB -0.641 62.762 63.200 0.339 0.000 0.956 197 S HN 0.581 nan 8.310 nan 0.000 0.428 198 A N 2.861 125.713 122.820 0.054 0.000 1.923 198 A HA -0.333 3.987 4.320 0.000 0.000 0.222 198 A C 2.229 179.856 177.584 0.071 0.000 1.258 198 A CA 2.569 54.631 52.037 0.042 0.000 0.670 198 A CB -0.960 18.056 19.000 0.026 0.000 0.834 198 A HN 0.714 nan 8.150 nan 0.000 0.470 199 K N -1.175 119.257 120.400 0.053 0.000 2.044 199 K HA -0.058 4.262 4.320 0.000 0.000 0.204 199 K C 2.018 178.657 176.600 0.065 0.000 1.049 199 K CA 1.406 57.721 56.287 0.047 0.000 0.945 199 K CB -0.180 32.328 32.500 0.014 0.000 0.724 199 K HN 0.624 nan 8.250 nan 0.000 0.440 200 E N -0.217 120.025 120.200 0.069 0.000 2.204 200 E HA -0.113 4.237 4.350 0.000 0.000 0.194 200 E C -0.168 176.464 176.600 0.052 0.000 0.989 200 E CA 0.669 57.089 56.400 0.033 0.000 0.824 200 E CB 0.095 29.797 29.700 0.003 0.000 0.756 200 E HN 0.258 nan 8.360 nan 0.000 0.477 201 W N 1.928 123.277 121.300 0.082 0.000 2.295 201 W HA 0.255 4.915 4.660 0.000 0.000 0.333 201 W C -1.988 174.545 176.519 0.024 0.000 0.990 201 W CA -2.624 54.779 57.345 0.096 0.000 1.453 201 W CB 0.776 30.312 29.460 0.126 0.000 1.263 201 W HN -0.093 nan 8.180 nan 0.000 0.380 202 P HA -0.203 nan 4.420 nan 0.000 0.272 202 P C -0.454 176.900 177.300 0.090 0.000 1.194 202 P CA 0.558 63.763 63.100 0.175 0.000 0.777 202 P CB 0.613 32.412 31.700 0.165 0.000 0.814 203 Q N 0.386 120.189 119.800 0.004 0.000 2.226 203 Q HA 0.471 4.811 4.340 0.000 0.000 0.256 203 Q C -0.498 175.413 176.000 -0.148 0.000 0.962 203 Q CA -0.733 54.996 55.803 -0.123 0.000 0.887 203 Q CB 0.952 29.637 28.738 -0.088 0.000 1.282 203 Q HN 0.569 nan 8.270 nan 0.000 0.449 204 S N 1.202 116.736 115.700 -0.277 0.000 2.565 204 S HA 0.240 4.710 4.470 0.000 0.000 0.290 204 S C 0.541 175.005 174.600 -0.228 0.000 1.150 204 S CA -0.790 57.265 58.200 -0.242 0.000 1.058 204 S CB 1.676 64.686 63.200 -0.317 0.000 1.032 204 S HN 0.842 nan 8.310 nan 0.000 0.510 205 K N 1.603 121.914 120.400 -0.150 0.000 2.281 205 K HA -0.094 4.226 4.320 0.000 0.000 0.203 205 K C 0.750 177.285 176.600 -0.109 0.000 1.046 205 K CA 1.179 57.415 56.287 -0.086 0.000 0.938 205 K CB -0.256 32.218 32.500 -0.043 0.000 0.737 205 K HN 0.627 nan 8.250 nan 0.000 0.458 206 N N 0.331 118.859 118.700 -0.288 0.000 2.434 206 N HA -0.030 4.710 4.740 0.000 0.000 0.196 206 N C 0.808 176.054 175.510 -0.439 0.000 1.183 206 N CA 0.217 52.976 53.050 -0.485 0.000 0.849 206 N CB 0.033 37.906 38.487 -1.023 0.000 0.992 206 N HN 0.282 nan 8.380 nan 0.000 0.460 207 C N 0.722 119.817 119.300 -0.342 0.000 2.500 207 C HA 0.003 4.463 4.460 0.000 0.000 0.279 207 C C 2.377 177.456 174.990 0.148 0.000 1.288 207 C CA 0.182 58.954 59.018 -0.410 0.000 1.710 207 C CB -0.422 26.883 27.740 -0.726 0.000 2.052 207 C HN 0.509 nan 8.230 nan 0.000 0.488 208 E N 0.333 120.629 120.200 0.161 0.000 2.045 208 E HA -0.294 4.056 4.350 0.000 0.000 0.212 208 E C 1.608 178.304 176.600 0.159 0.000 1.039 208 E CA 1.996 58.489 56.400 0.155 0.000 0.860 208 E CB -0.534 29.182 29.700 0.027 0.000 0.776 208 E HN 0.727 nan 8.360 nan 0.000 0.467 209 Y N 0.765 121.124 120.300 0.099 0.000 2.723 209 Y HA -0.090 4.460 4.550 0.000 0.000 0.286 209 Y C 0.683 176.689 175.900 0.177 0.000 1.159 209 Y CA 0.802 58.993 58.100 0.151 0.000 1.442 209 Y CB -0.234 38.369 38.460 0.238 0.000 0.959 209 Y HN 0.062 nan 8.280 nan 0.000 0.581 210 E N 0.047 120.443 120.200 0.326 0.000 2.275 210 E HA 0.135 4.485 4.350 0.000 0.000 0.270 210 E C -1.239 175.532 176.600 0.284 0.000 0.882 210 E CA -0.810 55.763 56.400 0.289 0.000 0.758 210 E CB 1.018 30.913 29.700 0.325 0.000 1.195 210 E HN -0.040 nan 8.360 nan 0.000 0.419 211 D N 4.726 125.207 120.400 0.135 0.000 2.493 211 D HA 0.044 4.684 4.640 0.000 0.000 0.240 211 D C -2.049 174.173 176.300 -0.130 0.000 1.142 211 D CA -0.668 53.341 54.000 0.015 0.000 0.872 211 D CB 0.677 41.462 40.800 -0.026 0.000 1.173 211 D HN 0.246 nan 8.370 nan 0.000 0.467 212 P HA -0.038 nan 4.420 nan 0.000 0.276 212 P C -1.521 175.451 177.300 -0.547 0.000 1.264 212 P CA -0.543 62.019 63.100 -0.897 0.000 0.815 212 P CB -0.050 31.200 31.700 -0.750 0.000 1.121 213 P HA -0.195 nan 4.420 nan 0.000 0.199 213 P C -0.487 176.699 177.300 -0.190 0.000 1.146 213 P CA 1.347 64.283 63.100 -0.274 0.000 0.905 213 P CB -0.074 31.487 31.700 -0.232 0.000 0.737 214 N N -0.598 118.000 118.700 -0.169 0.000 3.527 214 N HA -0.073 4.667 4.740 0.000 0.000 0.265 214 N C 0.556 176.018 175.510 -0.080 0.000 1.041 214 N CA 0.472 53.451 53.050 -0.118 0.000 0.677 214 N CB -1.169 37.254 38.487 -0.107 0.000 1.202 214 N HN 0.287 nan 8.380 nan 0.000 0.595 215 E N 0.664 120.822 120.200 -0.069 0.000 2.295 215 E HA -0.349 4.001 4.350 0.000 0.000 0.240 215 E C 1.860 178.448 176.600 -0.021 0.000 0.917 215 E CA 2.298 58.676 56.400 -0.037 0.000 0.956 215 E CB -0.749 28.931 29.700 -0.032 0.000 0.956 215 E HN 0.643 nan 8.360 nan 0.000 0.549 216 G N 2.254 111.043 108.800 -0.018 0.000 2.927 216 G HA2 -0.391 3.569 3.960 0.000 0.000 0.277 216 G HA3 -0.391 3.569 3.960 0.000 0.000 0.277 216 G C 0.238 175.136 174.900 -0.003 0.000 1.078 216 G CA 1.467 46.562 45.100 -0.009 0.000 0.761 216 G HN 0.412 nan 8.290 nan 0.000 0.670 217 D N 2.270 122.659 120.400 -0.018 0.000 2.908 217 D HA 0.068 4.708 4.640 0.000 0.000 0.215 217 D C -1.504 174.798 176.300 0.003 0.000 1.095 217 D CA 0.158 54.144 54.000 -0.023 0.000 0.812 217 D CB 0.323 41.093 40.800 -0.050 0.000 1.180 217 D HN 0.171 nan 8.370 nan 0.000 0.512 218 P HA 0.123 nan 4.420 nan 0.000 0.286 218 P C -0.243 177.101 177.300 0.073 0.000 1.293 218 P CA -0.582 62.554 63.100 0.061 0.000 0.770 218 P CB 0.400 32.133 31.700 0.054 0.000 1.206 219 F N 0.834 120.797 119.950 0.020 0.000 2.445 219 F HA 0.150 4.677 4.527 0.000 0.000 0.359 219 F C 0.438 176.205 175.800 -0.056 0.000 1.101 219 F CA -0.355 57.661 58.000 0.026 0.000 1.177 219 F CB 0.045 39.102 39.000 0.095 0.000 1.110 219 F HN 0.092 nan 8.300 nan 0.000 0.522 220 D N 5.890 125.804 120.400 -0.809 0.000 2.325 220 D HA 0.001 4.641 4.640 0.000 0.000 0.251 220 D C 0.233 176.054 176.300 -0.798 0.000 1.196 220 D CA 0.124 53.695 54.000 -0.715 0.000 0.866 220 D CB 0.502 40.997 40.800 -0.509 0.000 1.101 220 D HN 0.605 nan 8.370 nan 0.000 0.476 221 Y N 2.354 122.581 120.300 -0.122 0.000 2.500 221 Y HA 0.297 4.847 4.550 0.000 0.000 0.284 221 Y C 1.795 177.736 175.900 0.067 0.000 1.118 221 Y CA 0.015 58.195 58.100 0.134 0.000 1.241 221 Y CB -0.344 38.302 38.460 0.310 0.000 1.171 221 Y HN 0.128 nan 8.280 nan 0.000 0.540 222 K N 1.471 121.962 120.400 0.153 0.000 2.574 222 K HA 0.186 4.506 4.320 0.000 0.000 0.193 222 K C 0.497 177.121 176.600 0.041 0.000 1.035 222 K CA 0.428 56.808 56.287 0.154 0.000 0.982 222 K CB -0.234 32.323 32.500 0.096 0.000 0.795 222 K HN 0.365 nan 8.250 nan 0.000 0.491 223 A N 1.622 124.425 122.820 -0.027 0.000 2.454 223 A HA 0.064 4.384 4.320 0.000 0.000 0.260 223 A C 0.390 177.975 177.584 0.002 0.000 1.106 223 A CA -0.135 51.870 52.037 -0.054 0.000 0.780 223 A CB 0.399 19.314 19.000 -0.141 0.000 1.044 223 A HN 0.191 nan 8.150 nan 0.000 0.498 224 Q N 1.062 120.857 119.800 -0.009 0.000 3.082 224 Q HA 0.673 5.013 4.340 0.000 0.000 0.213 224 Q C -0.185 175.778 176.000 -0.061 0.000 1.170 224 Q CA -0.132 55.677 55.803 0.011 0.000 0.316 224 Q CB 0.708 29.464 28.738 0.030 0.000 5.820 224 Q HN 0.944 nan 8.270 nan 0.000 0.315 225 A N 1.710 124.486 122.820 -0.074 0.000 2.768 225 A HA 0.337 4.657 4.320 0.000 0.000 0.299 225 A C -1.544 175.897 177.584 -0.238 0.000 1.171 225 A CA -0.631 51.269 52.037 -0.228 0.000 0.759 225 A CB 0.444 19.252 19.000 -0.320 0.000 1.267 225 A HN 0.349 nan 8.150 nan 0.000 0.421 226 D N 1.443 121.687 120.400 -0.261 0.000 2.181 226 D HA 0.658 5.298 4.640 0.000 0.000 0.248 226 D C -0.360 175.670 176.300 -0.449 0.000 1.020 226 D CA 0.771 54.655 54.000 -0.193 0.000 0.891 226 D CB 1.601 42.345 40.800 -0.094 0.000 1.187 226 D HN 0.558 nan 8.370 nan 0.000 0.443 227 T N 0.687 115.016 114.554 -0.375 0.000 0.618 227 T HA -0.125 4.225 4.350 0.000 0.000 0.766 227 T C -1.087 173.047 174.700 -0.943 0.000 0.991 227 T CA -0.117 61.690 62.100 -0.488 0.000 4.037 227 T CB -1.239 67.400 68.868 -0.382 0.000 2.281 227 T HN 0.285 nan 8.240 nan 0.000 0.395 228 F N 2.306 121.980 119.950 -0.459 0.000 2.573 228 F HA 0.508 5.036 4.527 0.000 0.000 0.316 228 F C -0.320 175.098 175.800 -0.636 0.000 1.148 228 F CA -1.275 56.436 58.000 -0.482 0.000 0.940 228 F CB 1.296 40.012 39.000 -0.473 0.000 1.214 228 F HN 0.512 nan 8.300 nan 0.000 0.448 229 Y N 3.515 123.689 120.300 -0.211 0.000 2.821 229 Y HA 0.438 4.988 4.550 0.000 0.000 0.331 229 Y C 0.614 176.312 175.900 -0.338 0.000 1.251 229 Y CA -0.762 57.173 58.100 -0.276 0.000 1.494 229 Y CB -0.159 38.149 38.460 -0.254 0.000 1.493 229 Y HN 0.531 nan 8.280 nan 0.000 0.496 230 M N 1.260 120.612 119.600 -0.412 0.000 1.801 230 M HA 0.186 4.666 4.480 0.000 0.000 0.198 230 M C 0.111 176.163 176.300 -0.412 0.000 1.248 230 M CA -0.028 55.030 55.300 -0.404 0.000 0.893 230 M CB 0.440 32.721 32.600 -0.530 0.000 1.199 230 M HN 0.570 nan 8.290 nan 0.000 0.482 231 N N -0.469 118.058 118.700 -0.289 0.000 4.099 231 N HA 0.102 4.842 4.740 0.000 0.000 0.152 231 N C -2.145 173.369 175.510 0.006 0.000 1.436 231 N CA -0.168 52.804 53.050 -0.129 0.000 0.953 231 N CB 0.220 38.668 38.487 -0.066 0.000 1.748 231 N HN 0.291 nan 8.380 nan 0.000 0.751 232 V N 2.191 122.159 119.914 0.090 0.000 2.450 232 V HA 0.145 4.265 4.120 0.000 0.000 0.281 232 V C 1.250 177.401 176.094 0.096 0.000 1.019 232 V CA 0.183 62.558 62.300 0.125 0.000 1.062 232 V CB 0.548 32.489 31.823 0.196 0.000 0.979 232 V HN 0.593 nan 8.190 nan 0.000 0.477 233 E N 2.544 122.786 120.200 0.070 0.000 4.126 233 E HA 0.582 4.932 4.350 0.000 0.000 0.314 233 E C 0.059 176.693 176.600 0.057 0.000 1.438 233 E CA -0.135 56.298 56.400 0.057 0.000 1.682 233 E CB 1.285 31.011 29.700 0.044 0.000 1.454 233 E HN 0.707 nan 8.360 nan 0.000 0.810 234 S N -1.748 113.980 115.700 0.045 0.000 2.611 234 S HA 0.192 4.663 4.470 0.000 0.000 0.270 234 S C -0.091 174.528 174.600 0.032 0.000 1.131 234 S CA -0.591 57.634 58.200 0.042 0.000 0.826 234 S CB 1.107 64.332 63.200 0.042 0.000 1.095 234 S HN 0.180 nan 8.310 nan 0.000 0.461 235 V N 1.738 121.670 119.914 0.030 0.000 2.581 235 V HA 0.468 4.588 4.120 0.000 0.000 0.240 235 V C 2.006 178.112 176.094 0.020 0.000 1.054 235 V CA 1.212 63.525 62.300 0.022 0.000 1.076 235 V CB -0.153 31.681 31.823 0.018 0.000 0.748 235 V HN 1.522 nan 8.190 nan 0.000 0.474 236 G N -0.100 108.714 108.800 0.024 0.000 2.901 236 G HA2 -0.239 3.721 3.960 0.000 0.000 0.194 236 G HA3 -0.239 3.721 3.960 0.000 0.000 0.194 236 G C 1.197 176.113 174.900 0.026 0.000 1.020 236 G CA 0.834 45.947 45.100 0.022 0.000 0.787 236 G HN 0.540 nan 8.290 nan 0.000 0.477 237 S N -0.044 115.673 115.700 0.029 0.000 2.428 237 S HA 0.063 4.533 4.470 0.000 0.000 0.240 237 S C 0.971 175.590 174.600 0.032 0.000 1.036 237 S CA 1.472 59.692 58.200 0.035 0.000 1.009 237 S CB -0.016 63.210 63.200 0.043 0.000 0.803 237 S HN 0.727 nan 8.310 nan 0.000 0.486 238 I N 0.573 121.161 120.570 0.030 0.000 2.827 238 I HA 0.391 4.561 4.170 0.000 0.000 0.298 238 I C -3.062 173.070 176.117 0.025 0.000 1.235 238 I CA -2.818 58.498 61.300 0.026 0.000 1.021 238 I CB 2.589 40.605 38.000 0.027 0.000 1.259 238 I HN -0.166 nan 8.210 nan 0.000 0.427 239 P HA 0.063 nan 4.420 nan 0.000 0.276 239 P C 1.073 178.389 177.300 0.026 0.000 1.243 239 P CA -0.279 62.834 63.100 0.020 0.000 0.768 239 P CB 0.702 32.410 31.700 0.014 0.000 0.856 240 V N 2.308 122.242 119.914 0.034 0.000 2.409 240 V HA -0.371 3.749 4.120 0.000 0.000 0.261 240 V C 1.892 178.012 176.094 0.044 0.000 1.099 240 V CA 2.439 64.768 62.300 0.047 0.000 1.100 240 V CB -1.498 30.360 31.823 0.057 0.000 0.677 240 V HN 0.566 nan 8.190 nan 0.000 0.460 241 D N 0.077 120.491 120.400 0.024 0.000 2.084 241 D HA -0.230 4.410 4.640 0.000 0.000 0.194 241 D C 2.027 178.327 176.300 -0.001 0.000 0.990 241 D CA 1.724 55.726 54.000 0.003 0.000 0.826 241 D CB -0.604 40.191 40.800 -0.008 0.000 0.971 241 D HN 0.474 nan 8.370 nan 0.000 0.453 242 Q N 0.377 120.181 119.800 0.006 0.000 2.124 242 Q HA -0.029 4.312 4.340 0.000 0.000 0.202 242 Q C 2.563 178.572 176.000 0.016 0.000 0.977 242 Q CA 0.675 56.481 55.803 0.006 0.000 0.850 242 Q CB -0.476 28.267 28.738 0.007 0.000 0.901 242 Q HN 0.313 nan 8.270 nan 0.000 0.429 243 V N 0.735 120.667 119.914 0.029 0.000 3.284 243 V HA -0.130 3.990 4.120 0.000 0.000 0.273 243 V C 1.881 178.006 176.094 0.052 0.000 1.178 243 V CA 0.988 63.313 62.300 0.043 0.000 1.177 243 V CB -0.444 31.411 31.823 0.054 0.000 0.793 243 V HN 0.072 nan 8.190 nan 0.000 0.536 244 V N -2.071 117.865 119.914 0.037 0.000 3.371 244 V HA 0.077 4.197 4.120 0.000 0.000 0.246 244 V C 1.944 178.036 176.094 -0.003 0.000 1.303 244 V CA 0.737 63.059 62.300 0.036 0.000 1.156 244 V CB 1.062 32.897 31.823 0.020 0.000 0.929 244 V HN 0.329 nan 8.190 nan 0.000 0.459 245 V N 0.646 120.551 119.914 -0.015 0.000 2.273 245 V HA -0.133 3.987 4.120 0.000 0.000 0.242 245 V C 2.466 178.555 176.094 -0.008 0.000 1.035 245 V CA 1.887 64.172 62.300 -0.024 0.000 1.013 245 V CB -0.822 30.987 31.823 -0.025 0.000 0.652 245 V HN 0.394 nan 8.190 nan 0.000 0.452 246 R N 0.648 121.148 120.500 0.001 0.000 2.170 246 R HA -0.118 4.222 4.340 0.000 0.000 0.242 246 R C 2.329 178.635 176.300 0.011 0.000 1.145 246 R CA 1.324 57.427 56.100 0.005 0.000 0.984 246 R CB -0.776 29.529 30.300 0.008 0.000 0.869 246 R HN 0.632 nan 8.270 nan 0.000 0.455 247 G N 1.780 110.591 108.800 0.017 0.000 2.505 247 G HA2 -0.225 3.735 3.960 0.000 0.000 0.214 247 G HA3 -0.225 3.735 3.960 0.000 0.000 0.214 247 G C 1.380 176.288 174.900 0.015 0.000 1.237 247 G CA 0.684 45.798 45.100 0.024 0.000 0.802 247 G HN 0.187 nan 8.290 nan 0.000 0.549 248 I N 1.309 121.885 120.570 0.009 0.000 2.479 248 I HA -0.187 3.983 4.170 0.000 0.000 0.258 248 I C 2.233 178.349 176.117 -0.002 0.000 1.165 248 I CA 1.532 62.832 61.300 0.000 0.000 1.422 248 I CB -0.272 37.720 38.000 -0.014 0.000 1.087 248 I HN 0.196 nan 8.210 nan 0.000 0.441 249 D N 0.656 121.056 120.400 -0.001 0.000 2.146 249 D HA -0.118 4.522 4.640 0.000 0.000 0.209 249 D C 2.131 178.434 176.300 0.004 0.000 0.973 249 D CA 1.708 55.708 54.000 -0.000 0.000 0.860 249 D CB -0.094 40.705 40.800 -0.001 0.000 1.015 249 D HN 0.091 nan 8.370 nan 0.000 0.465 250 T N 0.999 115.558 114.554 0.008 0.000 2.652 250 T HA -0.172 4.178 4.350 0.000 0.000 0.267 250 T C 1.839 176.544 174.700 0.008 0.000 1.039 250 T CA 1.398 63.505 62.100 0.012 0.000 1.153 250 T CB -0.587 68.291 68.868 0.017 0.000 0.863 250 T HN 0.116 nan 8.240 nan 0.000 0.428 251 L N 1.394 122.621 121.223 0.008 0.000 2.021 251 L HA -0.200 4.140 4.340 0.000 0.000 0.215 251 L C 2.527 179.397 176.870 0.001 0.000 1.074 251 L CA 2.055 56.897 54.840 0.004 0.000 0.760 251 L CB -1.102 40.958 42.059 0.003 0.000 0.889 251 L HN 0.335 nan 8.230 nan 0.000 0.433 252 Q N -0.511 119.289 119.800 0.000 0.000 2.014 252 Q HA -0.302 4.038 4.340 0.000 0.000 0.207 252 Q C 2.285 178.285 176.000 -0.001 0.000 0.993 252 Q CA 2.514 58.317 55.803 -0.001 0.000 0.850 252 Q CB -0.158 28.579 28.738 -0.002 0.000 0.916 252 Q HN 0.562 nan 8.270 nan 0.000 0.417 253 K N 0.245 120.645 120.400 0.001 0.000 2.059 253 K HA -0.230 4.090 4.320 0.000 0.000 0.212 253 K C 2.194 178.793 176.600 -0.001 0.000 1.050 253 K CA 2.015 58.303 56.287 0.001 0.000 0.927 253 K CB -0.119 32.384 32.500 0.005 0.000 0.714 253 K HN 0.195 nan 8.250 nan 0.000 0.447 254 K N 0.493 120.892 120.400 -0.001 0.000 1.977 254 K HA -0.161 4.159 4.320 0.000 0.000 0.218 254 K C 1.944 178.541 176.600 -0.005 0.000 1.051 254 K CA 1.881 58.165 56.287 -0.005 0.000 0.953 254 K CB -0.488 32.009 32.500 -0.004 0.000 0.727 254 K HN -0.052 nan 8.250 nan 0.000 0.445 255 V N 1.254 121.165 119.914 -0.004 0.000 2.909 255 V HA -0.297 3.823 4.120 0.000 0.000 0.265 255 V C 2.081 178.173 176.094 -0.004 0.000 1.128 255 V CA 1.910 64.207 62.300 -0.004 0.000 1.149 255 V CB -1.200 30.621 31.823 -0.004 0.000 0.725 255 V HN 0.405 nan 8.190 nan 0.000 0.511 256 A N 0.948 123.766 122.820 -0.004 0.000 1.871 256 A HA -0.062 4.258 4.320 0.000 0.000 0.211 256 A C 2.438 180.019 177.584 -0.005 0.000 1.207 256 A CA 1.226 53.261 52.037 -0.003 0.000 0.620 256 A CB -0.796 18.202 19.000 -0.002 0.000 0.860 256 A HN 0.669 nan 8.150 nan 0.000 0.450 257 S N -0.115 115.581 115.700 -0.006 0.000 2.484 257 S HA -0.167 4.303 4.470 0.000 0.000 0.250 257 S C 1.423 176.018 174.600 -0.009 0.000 0.995 257 S CA 1.710 59.904 58.200 -0.009 0.000 0.967 257 S CB -0.602 62.591 63.200 -0.013 0.000 0.752 257 S HN 0.278 nan 8.310 nan 0.000 0.517 258 I N 0.115 120.680 120.570 -0.008 0.000 2.585 258 I HA 0.213 4.383 4.170 0.000 0.000 0.254 258 I C 2.078 178.192 176.117 -0.006 0.000 1.129 258 I CA 0.306 61.601 61.300 -0.007 0.000 1.455 258 I CB -0.638 37.359 38.000 -0.006 0.000 1.111 258 I HN 0.230 nan 8.210 nan 0.000 0.433 259 L N -0.355 120.865 121.223 -0.005 0.000 2.093 259 L HA -0.142 4.199 4.340 0.000 0.000 0.208 259 L C 2.265 179.132 176.870 -0.004 0.000 1.085 259 L CA 1.458 56.296 54.840 -0.003 0.000 0.755 259 L CB -0.735 41.322 42.059 -0.003 0.000 0.904 259 L HN 0.190 nan 8.230 nan 0.000 0.435 260 L N -0.627 120.594 121.223 -0.004 0.000 2.005 260 L HA -0.103 4.237 4.340 0.000 0.000 0.207 260 L C 2.515 179.382 176.870 -0.006 0.000 1.072 260 L CA 2.122 56.959 54.840 -0.005 0.000 0.744 260 L CB -1.108 40.948 42.059 -0.005 0.000 0.895 260 L HN 0.204 nan 8.230 nan 0.000 0.433 261 A N -0.592 122.224 122.820 -0.007 0.000 1.902 261 A HA -0.187 4.133 4.320 0.000 0.000 0.217 261 A C 2.288 179.869 177.584 -0.006 0.000 1.181 261 A CA 1.895 53.927 52.037 -0.008 0.000 0.623 261 A CB -1.020 17.974 19.000 -0.010 0.000 0.818 261 A HN 0.494 nan 8.150 nan 0.000 0.443 262 L N -0.597 120.623 121.223 -0.005 0.000 2.349 262 L HA -0.177 4.163 4.340 0.000 0.000 0.220 262 L C 2.572 179.440 176.870 -0.003 0.000 1.130 262 L CA 1.545 56.382 54.840 -0.004 0.000 0.791 262 L CB -0.547 41.510 42.059 -0.003 0.000 0.918 262 L HN 0.417 nan 8.230 nan 0.000 0.444 263 T N -1.237 113.315 114.554 -0.003 0.000 2.781 263 T HA -0.139 4.212 4.350 0.000 0.000 0.252 263 T C 1.524 176.222 174.700 -0.003 0.000 1.039 263 T CA 0.735 62.834 62.100 -0.003 0.000 1.147 263 T CB -0.044 68.823 68.868 -0.002 0.000 0.865 263 T HN 0.358 nan 8.240 nan 0.000 0.423 264 Q N 0.467 120.264 119.800 -0.003 0.000 2.615 264 Q HA 0.105 4.445 4.340 0.000 0.000 0.220 264 Q C 1.538 177.535 176.000 -0.004 0.000 0.981 264 Q CA 0.615 56.416 55.803 -0.004 0.000 0.939 264 Q CB -0.268 28.468 28.738 -0.005 0.000 0.982 264 Q HN 0.452 nan 8.270 nan 0.000 0.550 265 M N -1.042 118.555 119.600 -0.004 0.000 2.300 265 M HA 0.066 4.546 4.480 0.000 0.000 0.313 265 M C 0.166 176.464 176.300 -0.003 0.000 0.988 265 M CA 0.161 55.459 55.300 -0.004 0.000 1.012 265 M CB 0.865 33.462 32.600 -0.004 0.000 1.586 265 M HN -0.061 nan 8.290 nan 0.000 0.562 266 D N 0.220 120.618 120.400 -0.002 0.000 2.271 266 D HA -0.030 4.610 4.640 0.000 0.000 0.206 266 D C 1.651 177.950 176.300 -0.002 0.000 0.967 266 D CA 0.787 54.785 54.000 -0.002 0.000 0.867 266 D CB 0.348 41.147 40.800 -0.001 0.000 0.960 266 D HN 0.316 nan 8.370 nan 0.000 0.509 267 Q N 0.664 120.463 119.800 -0.002 0.000 2.291 267 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 267 Q C 0.116 176.115 176.000 -0.001 0.000 0.976 267 Q CA 0.969 56.772 55.803 -0.001 0.000 0.875 267 Q CB 0.222 28.960 28.738 -0.001 0.000 0.927 267 Q HN 0.465 nan 8.270 nan 0.000 0.450 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683