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 1xtt_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.182 177.300 -0.197 0.000 1.155 2 P CA 0.000 62.903 63.100 -0.328 0.000 0.800 2 P CB 0.000 31.436 31.700 -0.440 0.000 0.726 3 L N 2.515 123.565 121.223 -0.289 0.000 2.296 3 L HA 0.634 4.964 4.340 -0.015 0.000 0.286 3 L C -1.622 175.004 176.870 -0.406 0.000 1.023 3 L CA -0.425 54.291 54.840 -0.208 0.000 0.812 3 L CB 0.714 42.674 42.059 -0.164 0.000 1.223 3 L HN 0.312 nan 8.230 nan 0.000 0.421 4 Y N 4.656 124.720 120.300 -0.392 0.000 2.447 4 Y HA 0.477 5.020 4.550 -0.013 0.000 0.325 4 Y C -0.287 175.425 175.900 -0.312 0.000 0.976 4 Y CA -0.802 56.990 58.100 -0.514 0.000 1.280 4 Y CB 1.663 39.352 38.460 -1.284 0.000 1.104 4 Y HN 0.274 nan 8.280 nan 0.000 0.486 5 V N 5.663 125.537 119.914 -0.067 0.000 2.368 5 V HA 0.201 4.312 4.120 -0.015 0.000 0.266 5 V C 0.093 176.214 176.094 0.046 0.000 1.045 5 V CA -0.515 61.787 62.300 0.003 0.000 0.899 5 V CB 0.510 32.326 31.823 -0.011 0.000 1.006 5 V HN 0.478 nan 8.190 nan 0.000 0.470 6 I N 5.994 126.625 120.570 0.103 0.000 2.224 6 I HA 0.223 4.384 4.170 -0.015 0.000 0.293 6 I C 0.542 176.719 176.117 0.100 0.000 1.155 6 I CA -0.166 61.214 61.300 0.134 0.000 1.297 6 I CB 0.240 38.365 38.000 0.209 0.000 1.487 6 I HN 0.679 nan 8.210 nan 0.000 0.564 7 D N 4.683 125.128 120.400 0.074 0.000 3.123 7 D HA 0.150 4.781 4.640 -0.015 0.000 0.305 7 D C 0.124 176.458 176.300 0.057 0.000 1.373 7 D CA -0.439 53.597 54.000 0.059 0.000 0.889 7 D CB 0.395 41.221 40.800 0.043 0.000 1.070 7 D HN 0.249 nan 8.370 nan 0.000 0.494 8 K N 0.599 121.040 120.400 0.067 0.000 2.107 8 K HA 0.254 4.565 4.320 -0.015 0.000 0.251 8 K C -1.620 175.013 176.600 0.055 0.000 1.012 8 K CA -1.770 54.553 56.287 0.059 0.000 0.920 8 K CB 0.897 33.438 32.500 0.068 0.000 1.033 8 K HN -0.215 nan 8.250 nan 0.000 0.478 9 P HA -0.249 nan 4.420 nan 0.000 0.217 9 P C 1.186 178.526 177.300 0.067 0.000 1.162 9 P CA 1.166 64.296 63.100 0.050 0.000 0.901 9 P CB 0.098 31.816 31.700 0.029 0.000 0.793 10 I N -0.732 119.862 120.570 0.039 0.000 2.315 10 I HA -0.194 3.967 4.170 -0.015 0.000 0.248 10 I C 1.995 178.162 176.117 0.083 0.000 1.117 10 I CA 2.089 63.410 61.300 0.035 0.000 1.404 10 I CB -1.192 36.798 38.000 -0.017 0.000 1.071 10 I HN 0.029 nan 8.210 nan 0.000 0.419 11 T N -1.747 112.849 114.554 0.070 0.000 2.857 11 T HA -0.106 4.235 4.350 -0.015 0.000 0.266 11 T C 1.993 176.734 174.700 0.069 0.000 1.048 11 T CA 1.286 63.427 62.100 0.069 0.000 1.139 11 T CB -0.818 68.094 68.868 0.074 0.000 0.874 11 T HN 0.362 nan 8.240 nan 0.000 0.455 12 L N 0.303 121.571 121.223 0.075 0.000 2.156 12 L HA -0.034 4.296 4.340 -0.015 0.000 0.208 12 L C 3.048 179.956 176.870 0.064 0.000 1.095 12 L CA 1.458 56.334 54.840 0.060 0.000 0.770 12 L CB -0.823 41.270 42.059 0.057 0.000 0.914 12 L HN 0.445 nan 8.230 nan 0.000 0.439 13 H N 1.041 120.114 119.070 0.005 0.000 2.321 13 H HA -0.136 4.411 4.556 -0.015 0.000 0.300 13 H C 2.245 177.568 175.328 -0.008 0.000 1.087 13 H CA 1.839 57.888 56.048 0.001 0.000 1.319 13 H CB 0.130 29.890 29.762 -0.002 0.000 1.379 13 H HN 0.282 nan 8.280 nan 0.000 0.501 14 I N 0.496 121.132 120.570 0.111 0.000 2.252 14 I HA -0.257 3.904 4.170 -0.015 0.000 0.245 14 I C 2.738 178.816 176.117 -0.065 0.000 1.102 14 I CA 0.667 61.981 61.300 0.024 0.000 1.385 14 I CB -0.261 37.762 38.000 0.038 0.000 1.064 14 I HN 0.193 nan 8.210 nan 0.000 0.414 15 L N 0.587 121.789 121.223 -0.035 0.000 2.079 15 L HA -0.198 4.133 4.340 -0.015 0.000 0.210 15 L C 2.425 179.268 176.870 -0.045 0.000 1.081 15 L CA 2.108 56.925 54.840 -0.038 0.000 0.752 15 L CB -0.986 41.073 42.059 0.000 0.000 0.896 15 L HN 0.162 nan 8.230 nan 0.000 0.433 16 T N -0.606 113.907 114.554 -0.068 0.000 2.746 16 T HA -0.175 4.165 4.350 -0.015 0.000 0.267 16 T C 1.814 176.468 174.700 -0.077 0.000 1.039 16 T CA 1.467 63.523 62.100 -0.073 0.000 1.142 16 T CB -0.182 68.617 68.868 -0.114 0.000 0.866 16 T HN 0.415 nan 8.240 nan 0.000 0.444 17 Q N 0.890 120.613 119.800 -0.128 0.000 2.084 17 Q HA 0.056 4.387 4.340 -0.015 0.000 0.202 17 Q C 2.512 178.500 176.000 -0.020 0.000 0.978 17 Q CA 1.068 56.819 55.803 -0.086 0.000 0.844 17 Q CB -0.756 27.916 28.738 -0.111 0.000 0.898 17 Q HN 0.494 nan 8.270 nan 0.000 0.426 18 L N 0.127 121.310 121.223 -0.066 0.000 2.046 18 L HA -0.157 4.173 4.340 -0.015 0.000 0.208 18 L C 2.658 179.636 176.870 0.181 0.000 1.077 18 L CA 1.160 55.980 54.840 -0.034 0.000 0.747 18 L CB -0.358 41.564 42.059 -0.229 0.000 0.896 18 L HN 0.180 nan 8.230 nan 0.000 0.432 19 R N -0.303 120.250 120.500 0.088 0.000 2.075 19 R HA -0.101 4.230 4.340 -0.015 0.000 0.232 19 R C 0.664 177.003 176.300 0.064 0.000 1.126 19 R CA 0.413 56.565 56.100 0.087 0.000 0.963 19 R CB -0.434 29.894 30.300 0.046 0.000 0.858 19 R HN 0.218 nan 8.270 nan 0.000 0.435 20 D N 2.041 122.472 120.400 0.052 0.000 2.570 20 D HA -0.103 4.528 4.640 -0.015 0.000 0.243 20 D C 0.772 177.077 176.300 0.008 0.000 1.171 20 D CA 0.483 54.509 54.000 0.043 0.000 0.879 20 D CB 0.725 41.570 40.800 0.075 0.000 1.143 20 D HN 0.253 nan 8.370 nan 0.000 0.511 21 K N 3.194 123.521 120.400 -0.123 0.000 2.442 21 K HA -0.181 4.129 4.320 -0.015 0.000 0.198 21 K C 1.042 177.465 176.600 -0.295 0.000 1.044 21 K CA 1.106 57.246 56.287 -0.244 0.000 0.948 21 K CB -0.181 32.092 32.500 -0.379 0.000 0.762 21 K HN 0.481 nan 8.250 nan 0.000 0.472 22 Y N 1.777 122.089 120.300 0.020 0.000 2.511 22 Y HA 0.085 4.626 4.550 -0.016 0.000 0.279 22 Y C 0.408 176.324 175.900 0.026 0.000 1.157 22 Y CA -0.247 57.863 58.100 0.016 0.000 1.300 22 Y CB 0.546 39.013 38.460 0.010 0.000 1.052 22 Y HN -0.090 nan 8.280 nan 0.000 0.529 23 T N 2.438 117.081 114.554 0.149 0.000 2.752 23 T HA 0.049 4.390 4.350 -0.015 0.000 0.295 23 T C -0.081 174.691 174.700 0.120 0.000 0.923 23 T CA -0.626 61.557 62.100 0.138 0.000 1.112 23 T CB -0.061 68.901 68.868 0.158 0.000 0.884 23 T HN 0.281 nan 8.240 nan 0.000 0.525 24 D N 2.881 123.339 120.400 0.098 0.000 2.393 24 D HA 0.083 4.714 4.640 -0.015 0.000 0.246 24 D C 1.261 177.605 176.300 0.073 0.000 1.275 24 D CA -0.472 53.567 54.000 0.065 0.000 0.979 24 D CB 0.595 41.427 40.800 0.053 0.000 1.101 24 D HN 0.197 nan 8.370 nan 0.000 0.505 25 Q N -0.388 119.426 119.800 0.024 0.000 2.061 25 Q HA -0.037 4.293 4.340 -0.015 0.000 0.204 25 Q C 2.020 178.043 176.000 0.037 0.000 0.984 25 Q CA 1.400 57.204 55.803 0.002 0.000 0.846 25 Q CB -0.411 28.305 28.738 -0.037 0.000 0.902 25 Q HN 0.584 nan 8.270 nan 0.000 0.421 26 I N 0.614 121.205 120.570 0.034 0.000 2.127 26 I HA -0.328 3.833 4.170 -0.015 0.000 0.241 26 I C 1.652 177.792 176.117 0.037 0.000 1.075 26 I CA 1.194 62.512 61.300 0.030 0.000 1.334 26 I CB -0.374 37.644 38.000 0.029 0.000 1.040 26 I HN 0.283 nan 8.210 nan 0.000 0.405 27 N N 0.388 119.120 118.700 0.054 0.000 2.331 27 N HA -0.163 4.568 4.740 -0.015 0.000 0.180 27 N C 1.763 177.299 175.510 0.043 0.000 1.019 27 N CA 1.133 54.210 53.050 0.044 0.000 0.881 27 N CB -0.351 38.166 38.487 0.050 0.000 0.972 27 N HN 0.285 nan 8.380 nan 0.000 0.435 28 F N 2.433 122.352 119.950 -0.051 0.000 2.113 28 F HA -0.050 4.468 4.527 -0.014 0.000 0.297 28 F C 2.368 178.115 175.800 -0.087 0.000 1.103 28 F CA 1.258 59.218 58.000 -0.066 0.000 1.248 28 F CB 0.081 39.029 39.000 -0.086 0.000 0.999 28 F HN -0.113 nan 8.300 nan 0.000 0.475 29 R N 0.282 120.825 120.500 0.071 0.000 2.081 29 R HA -0.177 4.153 4.340 -0.015 0.000 0.235 29 R C 2.336 178.592 176.300 -0.073 0.000 1.131 29 R CA 1.598 57.676 56.100 -0.037 0.000 0.960 29 R CB -0.530 29.730 30.300 -0.067 0.000 0.856 29 R HN 0.278 nan 8.270 nan 0.000 0.436 30 K N 0.828 121.199 120.400 -0.049 0.000 2.032 30 K HA -0.153 4.158 4.320 -0.015 0.000 0.209 30 K C 1.725 178.280 176.600 -0.076 0.000 1.048 30 K CA 1.539 57.799 56.287 -0.045 0.000 0.927 30 K CB -0.013 32.474 32.500 -0.022 0.000 0.712 30 K HN 0.121 nan 8.250 nan 0.000 0.441 31 N N 0.862 119.488 118.700 -0.124 0.000 2.270 31 N HA -0.140 4.591 4.740 -0.015 0.000 0.181 31 N C 1.731 177.131 175.510 -0.184 0.000 1.016 31 N CA 0.730 53.691 53.050 -0.148 0.000 0.870 31 N CB -0.134 38.241 38.487 -0.187 0.000 0.979 31 N HN 0.158 nan 8.380 nan 0.000 0.431 32 L N 1.168 122.236 121.223 -0.259 0.000 2.093 32 L HA -0.025 4.306 4.340 -0.015 0.000 0.208 32 L C 2.063 178.877 176.870 -0.094 0.000 1.085 32 L CA 1.122 55.836 54.840 -0.210 0.000 0.755 32 L CB -0.566 41.354 42.059 -0.231 0.000 0.904 32 L HN -0.145 nan 8.230 nan 0.000 0.435 33 V N -0.217 119.654 119.914 -0.071 0.000 2.343 33 V HA -0.278 3.832 4.120 -0.015 0.000 0.247 33 V C 2.704 178.774 176.094 -0.041 0.000 1.051 33 V CA 1.911 64.190 62.300 -0.036 0.000 1.036 33 V CB -0.647 31.162 31.823 -0.024 0.000 0.654 33 V HN 0.438 nan 8.190 nan 0.000 0.451 34 R N -0.383 120.087 120.500 -0.051 0.000 2.091 34 R HA -0.115 4.215 4.340 -0.015 0.000 0.238 34 R C 2.274 178.552 176.300 -0.036 0.000 1.136 34 R CA 1.440 57.514 56.100 -0.045 0.000 0.959 34 R CB -0.400 29.875 30.300 -0.041 0.000 0.856 34 R HN 0.419 nan 8.270 nan 0.000 0.437 35 L N -0.626 120.575 121.223 -0.038 0.000 2.141 35 L HA -0.064 4.267 4.340 -0.015 0.000 0.209 35 L C 2.479 179.349 176.870 -0.001 0.000 1.094 35 L CA 1.133 55.965 54.840 -0.014 0.000 0.763 35 L CB -0.625 41.421 42.059 -0.023 0.000 0.908 35 L HN 0.392 nan 8.230 nan 0.000 0.437 36 G N -0.169 108.624 108.800 -0.012 0.000 2.402 36 G HA2 -0.219 3.732 3.960 -0.015 0.000 0.216 36 G HA3 -0.219 3.732 3.960 -0.015 0.000 0.216 36 G C 1.749 176.633 174.900 -0.026 0.000 1.162 36 G CA 0.304 45.402 45.100 -0.004 0.000 0.777 36 G HN 0.269 nan 8.290 nan 0.000 0.539 37 R N -0.201 120.274 120.500 -0.041 0.000 2.066 37 R HA 0.082 4.413 4.340 -0.015 0.000 0.232 37 R C 2.585 178.859 176.300 -0.045 0.000 1.131 37 R CA 1.084 57.142 56.100 -0.070 0.000 0.955 37 R CB -0.378 29.877 30.300 -0.075 0.000 0.851 37 R HN 0.364 nan 8.270 nan 0.000 0.432 38 I N 0.866 121.428 120.570 -0.012 0.000 2.179 38 I HA -0.291 3.870 4.170 -0.015 0.000 0.242 38 I C 2.180 178.361 176.117 0.106 0.000 1.088 38 I CA 1.332 62.661 61.300 0.048 0.000 1.357 38 I CB -0.227 37.799 38.000 0.044 0.000 1.051 38 I HN 0.149 nan 8.210 nan 0.000 0.409 39 L N 0.296 121.557 121.223 0.063 0.000 2.141 39 L HA -0.117 4.214 4.340 -0.015 0.000 0.209 39 L C 2.641 179.473 176.870 -0.064 0.000 1.094 39 L CA 1.353 56.222 54.840 0.049 0.000 0.763 39 L CB -1.041 41.050 42.059 0.054 0.000 0.908 39 L HN 0.319 nan 8.230 nan 0.000 0.437 40 G N -0.857 107.899 108.800 -0.073 0.000 2.418 40 G HA2 -0.347 3.604 3.960 -0.015 0.000 0.217 40 G HA3 -0.347 3.604 3.960 -0.015 0.000 0.217 40 G C 1.473 176.232 174.900 -0.236 0.000 1.158 40 G CA 0.710 45.690 45.100 -0.200 0.000 0.771 40 G HN 0.350 nan 8.290 nan 0.000 0.545 41 Y N 1.629 121.788 120.300 -0.235 0.000 2.145 41 Y HA -0.105 4.428 4.550 -0.028 0.000 0.286 41 Y C 2.775 178.627 175.900 -0.079 0.000 1.145 41 Y CA 2.059 60.060 58.100 -0.166 0.000 1.148 41 Y CB -0.044 38.352 38.460 -0.108 0.000 0.981 41 Y HN 0.174 nan 8.280 nan 0.000 0.507 42 E N 0.466 120.634 120.200 -0.054 0.000 2.077 42 E HA -0.200 4.141 4.350 -0.015 0.000 0.193 42 E C 2.421 178.972 176.600 -0.081 0.000 0.989 42 E CA 1.631 58.015 56.400 -0.026 0.000 0.800 42 E CB -0.450 29.416 29.700 0.277 0.000 0.746 42 E HN 0.612 nan 8.360 nan 0.000 0.452 43 I N 1.136 121.512 120.570 -0.324 0.000 2.226 43 I HA -0.244 3.916 4.170 -0.015 0.000 0.245 43 I C 2.319 178.282 176.117 -0.256 0.000 1.100 43 I CA 0.830 61.789 61.300 -0.568 0.000 1.374 43 I CB -0.188 37.338 38.000 -0.790 0.000 1.057 43 I HN -0.032 nan 8.210 nan 0.000 0.413 44 S N 0.928 116.552 115.700 -0.127 0.000 2.383 44 S HA -0.160 4.300 4.470 -0.015 0.000 0.229 44 S C 1.556 176.104 174.600 -0.088 0.000 1.030 44 S CA 1.227 59.395 58.200 -0.053 0.000 1.002 44 S CB -0.385 62.746 63.200 -0.115 0.000 0.829 44 S HN 0.460 nan 8.310 nan 0.000 0.467 45 N N 1.131 119.736 118.700 -0.159 0.000 2.571 45 N HA -0.018 4.713 4.740 -0.015 0.000 0.189 45 N C 1.381 176.924 175.510 0.055 0.000 1.154 45 N CA 1.154 54.144 53.050 -0.099 0.000 0.907 45 N CB -0.117 38.253 38.487 -0.195 0.000 0.977 45 N HN 0.683 nan 8.380 nan 0.000 0.449 46 T N -3.167 111.438 114.554 0.085 0.000 3.044 46 T HA 0.277 4.618 4.350 -0.015 0.000 0.260 46 T C 0.786 175.580 174.700 0.157 0.000 1.019 46 T CA -0.270 61.942 62.100 0.186 0.000 0.921 46 T CB 0.228 69.252 68.868 0.260 0.000 1.053 46 T HN -0.093 nan 8.240 nan 0.000 0.533 47 L N 2.172 123.456 121.223 0.101 0.000 2.464 47 L HA 0.358 4.689 4.340 -0.015 0.000 0.264 47 L C 0.362 177.319 176.870 0.144 0.000 1.199 47 L CA -0.739 54.151 54.840 0.083 0.000 0.818 47 L CB 0.339 42.421 42.059 0.038 0.000 1.102 47 L HN 0.190 nan 8.230 nan 0.000 0.473 48 D N 0.263 120.708 120.400 0.075 0.000 2.368 48 D HA 0.286 4.917 4.640 -0.015 0.000 0.240 48 D C -0.847 175.514 176.300 0.103 0.000 1.169 48 D CA 0.527 54.537 54.000 0.018 0.000 0.906 48 D CB 1.077 41.860 40.800 -0.028 0.000 1.187 48 D HN 0.355 nan 8.370 nan 0.000 0.435 49 Y N -2.540 117.769 120.300 0.015 0.000 2.592 49 Y HA 0.502 5.048 4.550 -0.006 0.000 0.334 49 Y C -0.942 174.965 175.900 0.012 0.000 1.136 49 Y CA -1.094 57.013 58.100 0.011 0.000 1.042 49 Y CB 0.958 39.425 38.460 0.011 0.000 1.325 49 Y HN 0.149 nan 8.280 nan 0.000 0.457 50 E N 2.353 122.669 120.200 0.192 0.000 2.221 50 E HA 0.559 4.900 4.350 -0.015 0.000 0.268 50 E C -1.079 175.638 176.600 0.195 0.000 0.933 50 E CA -1.152 55.314 56.400 0.110 0.000 0.809 50 E CB 2.724 32.458 29.700 0.057 0.000 1.190 50 E HN 0.626 nan 8.360 nan 0.000 0.406 51 I N 2.985 123.636 120.570 0.134 0.000 2.342 51 I HA 0.163 4.324 4.170 -0.015 0.000 0.291 51 I C 0.162 176.323 176.117 0.072 0.000 1.010 51 I CA -0.481 60.893 61.300 0.123 0.000 1.308 51 I CB 0.819 38.881 38.000 0.103 0.000 1.400 51 I HN 0.259 nan 8.210 nan 0.000 0.488 52 V N 3.414 123.364 119.914 0.060 0.000 3.181 52 V HA 0.665 4.775 4.120 -0.015 0.000 0.314 52 V C -0.662 175.450 176.094 0.030 0.000 1.173 52 V CA -0.781 61.542 62.300 0.039 0.000 1.052 52 V CB 1.954 33.798 31.823 0.035 0.000 1.123 52 V HN 0.805 nan 8.190 nan 0.000 0.454 53 E N 1.058 121.272 120.200 0.022 0.000 2.187 53 E HA 0.733 5.073 4.350 -0.015 0.000 0.268 53 E C -0.921 175.687 176.600 0.013 0.000 0.896 53 E CA -0.878 55.532 56.400 0.017 0.000 0.766 53 E CB 2.137 31.846 29.700 0.015 0.000 1.142 53 E HN 1.075 nan 8.360 nan 0.000 0.408 54 V N -0.603 119.318 119.914 0.011 0.000 2.876 54 V HA 0.551 4.661 4.120 -0.015 0.000 0.312 54 V C -0.577 175.521 176.094 0.006 0.000 1.085 54 V CA -1.098 61.206 62.300 0.008 0.000 0.945 54 V CB 1.739 33.566 31.823 0.007 0.000 1.017 54 V HN 0.907 nan 8.190 nan 0.000 0.428 55 E N 2.258 122.461 120.200 0.005 0.000 2.156 55 E HA 0.564 4.904 4.350 -0.015 0.000 0.279 55 E C 0.075 176.677 176.600 0.003 0.000 0.965 55 E CA -0.388 56.014 56.400 0.004 0.000 0.789 55 E CB 1.575 31.277 29.700 0.004 0.000 1.098 55 E HN 1.087 nan 8.360 nan 0.000 0.397 56 T N 1.161 115.717 114.554 0.002 0.000 2.847 56 T HA 0.311 4.651 4.350 -0.015 0.000 0.279 56 T C -1.751 172.950 174.700 0.001 0.000 0.984 56 T CA -1.537 60.563 62.100 0.001 0.000 0.988 56 T CB 1.121 69.989 68.868 0.001 0.000 1.040 56 T HN 0.279 nan 8.240 nan 0.000 0.528 57 P HA 0.135 nan 4.420 nan 0.000 0.228 57 P C 0.891 178.191 177.300 0.000 0.000 1.151 57 P CA 0.637 63.737 63.100 -0.000 0.000 0.770 57 P CB -0.094 31.605 31.700 -0.001 0.000 0.786 58 L N -1.883 119.341 121.223 0.000 0.000 2.627 58 L HA 0.246 4.577 4.340 -0.015 0.000 0.232 58 L C 1.378 178.248 176.870 0.001 0.000 1.150 58 L CA 0.346 55.187 54.840 0.001 0.000 0.917 58 L CB -0.993 41.066 42.059 0.001 0.000 1.104 58 L HN 0.104 nan 8.230 nan 0.000 0.445 59 G N 0.751 109.552 108.800 0.001 0.000 2.168 59 G HA2 -0.267 3.683 3.960 -0.015 0.000 0.257 59 G HA3 -0.267 3.683 3.960 -0.015 0.000 0.257 59 G C 0.237 175.139 174.900 0.002 0.000 0.997 59 G CA 0.437 45.538 45.100 0.002 0.000 0.708 59 G HN 0.324 nan 8.290 nan 0.000 0.520 60 V N -3.708 116.208 119.914 0.003 0.000 2.815 60 V HA 0.881 4.991 4.120 -0.015 0.000 0.314 60 V C 0.067 176.163 176.094 0.004 0.000 1.064 60 V CA -1.725 60.577 62.300 0.003 0.000 0.952 60 V CB 1.843 33.667 31.823 0.003 0.000 1.020 60 V HN 0.246 nan 8.190 nan 0.000 0.439 61 K N 1.399 121.803 120.400 0.005 0.000 2.118 61 K HA 0.778 5.089 4.320 -0.015 0.000 0.254 61 K C -0.472 176.132 176.600 0.007 0.000 0.961 61 K CA -0.431 55.860 56.287 0.006 0.000 0.876 61 K CB 1.886 34.390 32.500 0.007 0.000 1.077 61 K HN 0.946 nan 8.250 nan 0.000 0.440 62 T N 0.459 115.018 114.554 0.008 0.000 2.840 62 T HA 0.224 4.565 4.350 -0.015 0.000 0.317 62 T C -1.511 173.196 174.700 0.012 0.000 1.401 62 T CA -0.890 61.216 62.100 0.009 0.000 1.028 62 T CB 1.019 69.891 68.868 0.007 0.000 1.317 62 T HN 0.432 nan 8.240 nan 0.000 0.495 63 K N 1.246 121.655 120.400 0.015 0.000 2.295 63 K HA 0.561 4.872 4.320 -0.015 0.000 0.270 63 K C 0.400 177.011 176.600 0.018 0.000 1.011 63 K CA -0.334 55.965 56.287 0.021 0.000 0.953 63 K CB 0.845 33.361 32.500 0.027 0.000 0.956 63 K HN 0.678 nan 8.250 nan 0.000 0.477 64 G N 0.406 109.219 108.800 0.022 0.000 2.866 64 G HA2 0.571 4.522 3.960 -0.015 0.000 0.289 64 G HA3 0.571 4.522 3.960 -0.015 0.000 0.289 64 G C -1.486 173.429 174.900 0.025 0.000 1.396 64 G CA -0.546 44.563 45.100 0.014 0.000 0.848 64 G HN 0.362 nan 8.290 nan 0.000 0.515 65 V N 0.051 119.967 119.914 0.004 0.000 2.680 65 V HA 0.622 4.733 4.120 -0.015 0.000 0.309 65 V C -1.340 174.768 176.094 0.023 0.000 1.052 65 V CA -0.503 61.804 62.300 0.012 0.000 0.908 65 V CB 2.095 33.844 31.823 -0.125 0.000 1.001 65 V HN 0.813 nan 8.190 nan 0.000 0.431 66 D N 2.912 123.358 120.400 0.078 0.000 2.575 66 D HA 0.432 5.062 4.640 -0.015 0.000 0.250 66 D C -0.667 175.697 176.300 0.106 0.000 1.279 66 D CA -0.296 53.744 54.000 0.065 0.000 0.925 66 D CB 1.221 42.054 40.800 0.056 0.000 1.261 66 D HN 0.431 nan 8.370 nan 0.000 0.567 67 I N 4.482 125.101 120.570 0.082 0.000 2.241 67 I HA 0.083 4.244 4.170 -0.015 0.000 0.294 67 I C 1.830 177.989 176.117 0.070 0.000 1.145 67 I CA -0.166 61.198 61.300 0.107 0.000 1.261 67 I CB 0.525 38.573 38.000 0.080 0.000 1.475 67 I HN 0.530 nan 8.210 nan 0.000 0.533 68 T N -0.457 114.135 114.554 0.063 0.000 2.803 68 T HA -0.212 4.129 4.350 -0.015 0.000 0.269 68 T C 1.255 175.968 174.700 0.022 0.000 1.052 68 T CA 1.263 63.384 62.100 0.036 0.000 1.136 68 T CB -0.178 68.706 68.868 0.027 0.000 0.864 68 T HN 0.384 nan 8.240 nan 0.000 0.467 69 D N 1.065 121.477 120.400 0.020 0.000 2.351 69 D HA 0.077 4.708 4.640 -0.015 0.000 0.216 69 D C 1.812 178.099 176.300 -0.021 0.000 0.968 69 D CA 0.253 54.248 54.000 -0.010 0.000 0.899 69 D CB -0.376 40.412 40.800 -0.021 0.000 0.907 69 D HN 0.432 nan 8.370 nan 0.000 0.514 70 L N 0.056 121.294 121.223 0.025 0.000 2.265 70 L HA -0.145 4.185 4.340 -0.015 0.000 0.215 70 L C 1.295 178.186 176.870 0.035 0.000 1.117 70 L CA 0.826 55.707 54.840 0.069 0.000 0.782 70 L CB -0.225 41.894 42.059 0.100 0.000 0.914 70 L HN -0.018 nan 8.230 nan 0.000 0.441 71 N N -0.553 118.154 118.700 0.011 0.000 2.422 71 N HA -0.022 4.708 4.740 -0.015 0.000 0.181 71 N C 0.005 175.503 175.510 -0.020 0.000 1.080 71 N CA 0.368 53.419 53.050 0.002 0.000 0.893 71 N CB 0.219 38.708 38.487 0.004 0.000 0.973 71 N HN 0.200 nan 8.380 nan 0.000 0.456 72 N N 0.973 119.648 118.700 -0.042 0.000 2.886 72 N HA 0.195 4.925 4.740 -0.015 0.000 0.285 72 N C -1.198 174.247 175.510 -0.107 0.000 1.706 72 N CA -0.045 52.969 53.050 -0.060 0.000 0.904 72 N CB 1.116 39.574 38.487 -0.047 0.000 1.224 72 N HN 0.021 nan 8.380 nan 0.000 0.488 73 I N 0.968 121.461 120.570 -0.127 0.000 2.545 73 I HA 0.434 4.595 4.170 -0.015 0.000 0.292 73 I C -0.183 175.847 176.117 -0.144 0.000 1.040 73 I CA -0.883 60.291 61.300 -0.210 0.000 1.068 73 I CB 2.297 40.075 38.000 -0.370 0.000 1.251 73 I HN -0.207 nan 8.210 nan 0.000 0.424 74 V N 6.785 126.614 119.914 -0.140 0.000 2.483 74 V HA 0.486 4.596 4.120 -0.015 0.000 0.297 74 V C -0.029 176.007 176.094 -0.097 0.000 1.027 74 V CA -0.471 61.776 62.300 -0.090 0.000 0.855 74 V CB 2.372 34.157 31.823 -0.063 0.000 0.995 74 V HN 0.451 nan 8.190 nan 0.000 0.424 75 I N 5.709 126.237 120.570 -0.070 0.000 2.336 75 I HA 0.424 4.584 4.170 -0.015 0.000 0.292 75 I C -0.632 175.472 176.117 -0.022 0.000 0.991 75 I CA -0.555 60.713 61.300 -0.053 0.000 1.227 75 I CB 1.605 39.590 38.000 -0.025 0.000 1.366 75 I HN 0.335 nan 8.210 nan 0.000 0.466 76 I N 5.797 126.356 120.570 -0.019 0.000 2.304 76 I HA 0.164 4.325 4.170 -0.015 0.000 0.291 76 I C 0.184 176.304 176.117 0.006 0.000 1.018 76 I CA -0.208 61.087 61.300 -0.009 0.000 1.260 76 I CB 0.698 38.687 38.000 -0.019 0.000 1.390 76 I HN 0.622 nan 8.210 nan 0.000 0.475 77 N N 7.254 125.964 118.700 0.017 0.000 2.437 77 N HA 0.327 5.058 4.740 -0.015 0.000 0.243 77 N C -0.575 174.950 175.510 0.024 0.000 1.041 77 N CA -0.476 52.593 53.050 0.031 0.000 0.940 77 N CB 0.736 39.248 38.487 0.041 0.000 1.133 77 N HN 0.469 nan 8.380 nan 0.000 0.506 78 I N 5.542 126.126 120.570 0.024 0.000 2.281 78 I HA 0.117 4.278 4.170 -0.015 0.000 0.293 78 I C 0.227 176.361 176.117 0.028 0.000 1.085 78 I CA -0.522 60.781 61.300 0.004 0.000 1.257 78 I CB 0.456 38.455 38.000 -0.001 0.000 1.430 78 I HN 0.374 nan 8.210 nan 0.000 0.489 79 L N 6.458 127.691 121.223 0.017 0.000 2.452 79 L HA 0.280 4.611 4.340 -0.015 0.000 0.267 79 L C 1.470 178.400 176.870 0.099 0.000 1.188 79 L CA -0.291 54.586 54.840 0.060 0.000 0.821 79 L CB 0.423 42.521 42.059 0.065 0.000 1.102 79 L HN 0.615 nan 8.230 nan 0.000 0.470 80 R N 1.511 122.092 120.500 0.135 0.000 2.128 80 R HA 0.054 4.385 4.340 -0.015 0.000 0.211 80 R C 2.175 178.609 176.300 0.224 0.000 1.067 80 R CA 0.883 57.048 56.100 0.108 0.000 1.010 80 R CB -0.238 30.099 30.300 0.060 0.000 0.922 80 R HN 0.858 nan 8.270 nan 0.000 0.457 81 A N 1.864 124.822 122.820 0.229 0.000 1.958 81 A HA -0.234 4.077 4.320 -0.015 0.000 0.221 81 A C 2.305 180.033 177.584 0.241 0.000 1.178 81 A CA 2.058 54.249 52.037 0.256 0.000 0.642 81 A CB -0.632 18.466 19.000 0.163 0.000 0.816 81 A HN 0.398 nan 8.150 nan 0.000 0.453 82 A N -0.911 122.014 122.820 0.174 0.000 2.168 82 A HA 0.221 4.532 4.320 -0.015 0.000 0.215 82 A C 2.039 179.717 177.584 0.156 0.000 1.152 82 A CA 1.124 53.245 52.037 0.140 0.000 0.716 82 A CB -0.678 18.377 19.000 0.091 0.000 0.794 82 A HN 0.356 nan 8.150 nan 0.000 0.465 83 V N 0.905 120.951 119.914 0.219 0.000 2.250 83 V HA -0.245 3.866 4.120 -0.015 0.000 0.250 83 V C -0.035 176.179 176.094 0.199 0.000 1.060 83 V CA 2.869 65.303 62.300 0.223 0.000 1.030 83 V CB -1.448 30.565 31.823 0.316 0.000 0.643 83 V HN 0.422 nan 8.190 nan 0.000 0.445 84 P HA -0.096 nan 4.420 nan 0.000 0.219 84 P C 1.838 179.176 177.300 0.063 0.000 1.150 84 P CA 0.899 64.064 63.100 0.108 0.000 0.814 84 P CB -0.054 31.673 31.700 0.045 0.000 0.787 85 L N -0.446 120.819 121.223 0.070 0.000 2.046 85 L HA -0.112 4.218 4.340 -0.015 0.000 0.208 85 L C 2.116 179.017 176.870 0.050 0.000 1.077 85 L CA 1.867 56.735 54.840 0.048 0.000 0.747 85 L CB -1.176 40.919 42.059 0.059 0.000 0.896 85 L HN -0.193 nan 8.230 nan 0.000 0.432 86 V N -0.098 119.856 119.914 0.066 0.000 2.427 86 V HA -0.255 3.856 4.120 -0.015 0.000 0.248 86 V C 2.469 178.595 176.094 0.054 0.000 1.051 86 V CA 1.872 64.208 62.300 0.061 0.000 1.048 86 V CB -0.646 31.215 31.823 0.063 0.000 0.666 86 V HN 0.517 nan 8.190 nan 0.000 0.456 87 E N 0.426 120.659 120.200 0.055 0.000 2.085 87 E HA -0.180 4.161 4.350 -0.015 0.000 0.194 87 E C 2.320 178.932 176.600 0.020 0.000 0.994 87 E CA 1.356 57.782 56.400 0.042 0.000 0.801 87 E CB -0.467 29.263 29.700 0.050 0.000 0.743 87 E HN 0.655 nan 8.360 nan 0.000 0.453 88 G N 1.260 110.067 108.800 0.012 0.000 2.394 88 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.215 88 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.215 88 G C 1.604 176.489 174.900 -0.025 0.000 1.165 88 G CA 0.252 45.344 45.100 -0.014 0.000 0.784 88 G HN 0.066 nan 8.290 nan 0.000 0.535 89 L N 0.013 121.242 121.223 0.010 0.000 2.083 89 L HA 0.013 4.344 4.340 -0.015 0.000 0.209 89 L C 2.801 179.708 176.870 0.062 0.000 1.083 89 L CA 0.497 55.363 54.840 0.043 0.000 0.752 89 L CB -0.304 41.822 42.059 0.113 0.000 0.899 89 L HN 0.175 nan 8.230 nan 0.000 0.433 90 L N -0.564 120.694 121.223 0.058 0.000 2.275 90 L HA -0.170 4.161 4.340 -0.015 0.000 0.215 90 L C 2.545 179.412 176.870 -0.004 0.000 1.119 90 L CA 0.704 55.580 54.840 0.061 0.000 0.790 90 L CB -0.419 41.668 42.059 0.047 0.000 0.919 90 L HN 0.210 nan 8.230 nan 0.000 0.443 91 K N 0.140 120.510 120.400 -0.051 0.000 2.155 91 K HA -0.021 4.290 4.320 -0.015 0.000 0.203 91 K C 2.110 178.610 176.600 -0.166 0.000 1.052 91 K CA 1.310 57.547 56.287 -0.083 0.000 0.948 91 K CB -0.264 32.190 32.500 -0.077 0.000 0.728 91 K HN 0.252 nan 8.250 nan 0.000 0.448 92 A N 0.077 122.716 122.820 -0.302 0.000 1.970 92 A HA 0.041 4.352 4.320 -0.015 0.000 0.216 92 A C 0.614 177.719 177.584 -0.798 0.000 1.170 92 A CA 0.596 52.264 52.037 -0.615 0.000 0.645 92 A CB -0.109 18.339 19.000 -0.920 0.000 0.816 92 A HN 0.192 nan 8.150 nan 0.000 0.447 93 F N -0.083 119.829 119.950 -0.063 0.000 2.531 93 F HA 0.301 4.823 4.527 -0.008 0.000 0.333 93 F C -1.588 174.184 175.800 -0.047 0.000 1.292 93 F CA -1.890 56.070 58.000 -0.067 0.000 1.184 93 F CB 1.310 40.254 39.000 -0.094 0.000 1.426 93 F HN 0.073 nan 8.300 nan 0.000 0.559 94 P HA -0.196 nan 4.420 nan 0.000 0.221 94 P C 0.606 177.935 177.300 0.049 0.000 1.145 94 P CA 1.430 64.554 63.100 0.039 0.000 0.795 94 P CB 0.265 31.970 31.700 0.008 0.000 0.775 95 K N -0.666 119.773 120.400 0.065 0.000 2.387 95 K HA 0.312 4.622 4.320 -0.015 0.000 0.198 95 K C 0.888 177.507 176.600 0.033 0.000 1.022 95 K CA -0.325 55.987 56.287 0.041 0.000 1.128 95 K CB 0.330 32.850 32.500 0.034 0.000 0.853 95 K HN 0.048 nan 8.250 nan 0.000 0.523 96 A N 1.715 124.567 122.820 0.053 0.000 2.425 96 A HA 0.254 4.565 4.320 -0.015 0.000 0.249 96 A C -0.140 177.447 177.584 0.005 0.000 1.084 96 A CA -0.201 51.843 52.037 0.011 0.000 0.781 96 A CB 0.269 19.285 19.000 0.027 0.000 1.019 96 A HN 0.194 nan 8.150 nan 0.000 0.490 97 R N 0.637 121.127 120.500 -0.015 0.000 2.532 97 R HA 0.500 4.830 4.340 -0.015 0.000 0.272 97 R C 0.060 176.356 176.300 -0.008 0.000 1.032 97 R CA -0.226 55.869 56.100 -0.008 0.000 1.089 97 R CB 0.844 31.137 30.300 -0.013 0.000 1.098 97 R HN 0.855 nan 8.270 nan 0.000 0.526 98 Q N 0.053 119.856 119.800 0.004 0.000 2.345 98 Q HA 0.642 4.973 4.340 -0.015 0.000 0.268 98 Q C -0.975 175.033 176.000 0.012 0.000 1.054 98 Q CA -0.850 54.958 55.803 0.009 0.000 0.835 98 Q CB 2.120 30.871 28.738 0.021 0.000 1.339 98 Q HN 0.803 nan 8.270 nan 0.000 0.447 99 G N 0.647 109.453 108.800 0.011 0.000 2.563 99 G HA2 0.616 4.567 3.960 -0.015 0.000 0.302 99 G HA3 0.616 4.567 3.960 -0.015 0.000 0.302 99 G C -1.232 173.686 174.900 0.030 0.000 1.301 99 G CA -0.499 44.609 45.100 0.014 0.000 0.965 99 G HN 0.584 nan 8.290 nan 0.000 0.480 100 V N -1.049 118.900 119.914 0.058 0.000 2.735 100 V HA 0.836 4.947 4.120 -0.015 0.000 0.310 100 V C -0.605 175.531 176.094 0.070 0.000 1.061 100 V CA -1.131 61.220 62.300 0.086 0.000 0.913 100 V CB 1.739 33.657 31.823 0.160 0.000 1.005 100 V HN 0.664 nan 8.190 nan 0.000 0.428 101 I N 3.126 123.710 120.570 0.023 0.000 2.512 101 I HA 0.612 4.773 4.170 -0.015 0.000 0.287 101 I C 0.537 176.568 176.117 -0.143 0.000 1.069 101 I CA -0.527 60.739 61.300 -0.057 0.000 1.056 101 I CB 2.107 40.059 38.000 -0.081 0.000 1.229 101 I HN 0.938 nan 8.210 nan 0.000 0.429 102 G N 4.994 113.602 108.800 -0.320 0.000 2.327 102 G HA2 0.678 4.629 3.960 -0.015 0.000 0.302 102 G HA3 0.678 4.629 3.960 -0.015 0.000 0.302 102 G C -0.547 173.673 174.900 -1.133 0.000 1.113 102 G CA -0.190 44.363 45.100 -0.912 0.000 0.921 102 G HN 0.699 nan 8.290 nan 0.000 0.425 103 A N 2.028 124.504 122.820 -0.573 0.000 2.386 103 A HA 0.867 5.178 4.320 -0.015 0.000 0.311 103 A C -0.317 177.197 177.584 -0.116 0.000 1.068 103 A CA -0.693 51.157 52.037 -0.312 0.000 0.743 103 A CB 2.202 21.090 19.000 -0.186 0.000 1.258 103 A HN 1.142 nan 8.150 nan 0.000 0.429 104 S N 0.974 116.483 115.700 -0.317 0.000 2.575 104 S HA 0.547 5.008 4.470 -0.015 0.000 0.278 104 S C -0.727 173.525 174.600 -0.580 0.000 1.139 104 S CA -0.672 57.288 58.200 -0.399 0.000 0.954 104 S CB 0.890 63.833 63.200 -0.429 0.000 1.054 104 S HN 0.731 nan 8.310 nan 0.000 0.483 105 R N 2.125 122.487 120.500 -0.231 0.000 2.459 105 R HA 0.442 4.773 4.340 -0.015 0.000 0.281 105 R C -0.617 175.710 176.300 0.045 0.000 1.050 105 R CA -0.671 55.372 56.100 -0.095 0.000 1.055 105 R CB 0.960 31.234 30.300 -0.044 0.000 1.045 105 R HN 0.453 nan 8.270 nan 0.000 0.495 106 V N 3.741 123.743 119.914 0.145 0.000 2.415 106 V HA -0.004 4.107 4.120 -0.015 0.000 0.267 106 V C 0.558 176.729 176.094 0.129 0.000 1.042 106 V CA 0.061 62.489 62.300 0.214 0.000 1.000 106 V CB 0.304 32.245 31.823 0.197 0.000 1.015 106 V HN 0.700 nan 8.190 nan 0.000 0.478 107 E N 3.201 123.478 120.200 0.128 0.000 2.459 107 E HA 0.296 4.637 4.350 -0.015 0.000 0.264 107 E C -0.166 176.486 176.600 0.087 0.000 1.055 107 E CA 0.078 56.543 56.400 0.109 0.000 0.957 107 E CB 0.976 30.742 29.700 0.109 0.000 0.952 107 E HN 0.663 nan 8.360 nan 0.000 0.448 108 V N -1.197 118.768 119.914 0.084 0.000 3.147 108 V HA 0.524 4.634 4.120 -0.015 0.000 0.306 108 V C -1.014 175.115 176.094 0.058 0.000 1.209 108 V CA -0.921 61.417 62.300 0.062 0.000 1.023 108 V CB 2.397 34.252 31.823 0.053 0.000 1.059 108 V HN 0.732 nan 8.190 nan 0.000 0.435 109 D N 1.539 121.962 120.400 0.039 0.000 2.978 109 D HA 0.379 5.010 4.640 -0.015 0.000 0.268 109 D C 0.143 176.454 176.300 0.018 0.000 1.252 109 D CA 0.453 54.470 54.000 0.028 0.000 0.771 109 D CB 1.095 41.907 40.800 0.021 0.000 1.361 109 D HN 1.117 nan 8.370 nan 0.000 0.558 110 G N 0.602 109.412 108.800 0.017 0.000 2.537 110 G HA2 0.254 4.205 3.960 -0.015 0.000 0.297 110 G HA3 0.254 4.205 3.960 -0.015 0.000 0.297 110 G C 1.027 175.930 174.900 0.004 0.000 1.310 110 G CA -0.526 44.580 45.100 0.010 0.000 1.027 110 G HN 0.269 nan 8.290 nan 0.000 0.505 111 K N -1.029 119.372 120.400 0.001 0.000 2.486 111 K HA 0.147 4.458 4.320 -0.015 0.000 0.194 111 K C 0.230 176.827 176.600 -0.006 0.000 1.033 111 K CA 0.777 57.063 56.287 -0.002 0.000 1.004 111 K CB 0.228 32.727 32.500 -0.001 0.000 0.798 111 K HN 0.500 nan 8.250 nan 0.000 0.495 112 E N 0.572 120.767 120.200 -0.009 0.000 2.416 112 E HA 0.284 4.624 4.350 -0.015 0.000 0.273 112 E C -1.195 175.389 176.600 -0.027 0.000 0.935 112 E CA -1.154 55.235 56.400 -0.018 0.000 0.784 112 E CB 2.435 32.123 29.700 -0.021 0.000 1.301 112 E HN -0.188 nan 8.360 nan 0.000 0.454 113 V N 2.584 122.471 119.914 -0.046 0.000 2.529 113 V HA 0.103 4.214 4.120 -0.015 0.000 0.292 113 V C -2.092 173.942 176.094 -0.100 0.000 1.028 113 V CA -1.154 61.105 62.300 -0.069 0.000 1.074 113 V CB -0.139 31.626 31.823 -0.097 0.000 0.958 113 V HN 0.554 nan 8.190 nan 0.000 0.481 114 P HA 0.151 nan 4.420 nan 0.000 0.264 114 P C 0.277 177.474 177.300 -0.171 0.000 1.193 114 P CA 0.065 63.118 63.100 -0.077 0.000 0.763 114 P CB 0.568 32.250 31.700 -0.029 0.000 0.810 115 K N 0.857 121.186 120.400 -0.118 0.000 2.313 115 K HA 0.150 4.461 4.320 -0.015 0.000 0.197 115 K C 0.190 176.859 176.600 0.114 0.000 1.061 115 K CA 0.487 56.701 56.287 -0.122 0.000 0.980 115 K CB 0.458 32.953 32.500 -0.009 0.000 0.888 115 K HN 0.516 nan 8.250 nan 0.000 0.502 116 D N -0.403 120.040 120.400 0.072 0.000 2.570 116 D HA 0.434 5.065 4.640 -0.015 0.000 0.244 116 D C -0.953 175.383 176.300 0.059 0.000 1.178 116 D CA -0.372 53.683 54.000 0.091 0.000 0.881 116 D CB 2.371 43.221 40.800 0.084 0.000 1.453 116 D HN -0.143 nan 8.370 nan 0.000 0.447 117 M N 0.774 120.410 119.600 0.060 0.000 2.413 117 M HA 0.174 4.645 4.480 -0.015 0.000 0.287 117 M C -1.652 174.683 176.300 0.058 0.000 1.186 117 M CA -0.815 54.517 55.300 0.052 0.000 0.927 117 M CB 2.915 35.539 32.600 0.040 0.000 1.715 117 M HN 0.059 nan 8.290 nan 0.000 0.478 118 D N 2.337 122.780 120.400 0.071 0.000 2.390 118 D HA 0.316 4.947 4.640 -0.015 0.000 0.249 118 D C -0.845 175.512 176.300 0.095 0.000 1.144 118 D CA 0.267 54.322 54.000 0.090 0.000 0.880 118 D CB 1.418 42.285 40.800 0.111 0.000 1.182 118 D HN 0.166 nan 8.370 nan 0.000 0.451 119 V N 3.700 123.660 119.914 0.078 0.000 2.444 119 V HA 0.243 4.354 4.120 -0.015 0.000 0.294 119 V C -0.673 175.469 176.094 0.079 0.000 1.022 119 V CA -0.970 61.339 62.300 0.014 0.000 0.850 119 V CB 0.928 32.738 31.823 -0.022 0.000 0.992 119 V HN 0.348 nan 8.190 nan 0.000 0.426 120 Y N 4.267 124.606 120.300 0.065 0.000 2.341 120 Y HA 0.761 5.302 4.550 -0.015 0.000 0.337 120 Y C -0.414 175.527 175.900 0.070 0.000 1.014 120 Y CA -1.630 56.514 58.100 0.072 0.000 1.111 120 Y CB 0.859 39.376 38.460 0.096 0.000 1.194 120 Y HN 0.349 nan 8.280 nan 0.000 0.462 121 I N 6.255 126.906 120.570 0.135 0.000 2.301 121 I HA 0.024 4.185 4.170 -0.015 0.000 0.292 121 I C 0.044 176.224 176.117 0.105 0.000 1.046 121 I CA -0.935 60.355 61.300 -0.017 0.000 1.282 121 I CB -0.095 37.875 38.000 -0.049 0.000 1.409 121 I HN 0.939 nan 8.210 nan 0.000 0.484 122 Y N 5.722 126.134 120.300 0.186 0.000 2.500 122 Y HA 0.279 4.820 4.550 -0.015 0.000 0.270 122 Y C -0.113 175.920 175.900 0.222 0.000 1.134 122 Y CA -0.592 57.636 58.100 0.214 0.000 1.293 122 Y CB -0.296 38.316 38.460 0.253 0.000 1.063 122 Y HN 0.420 nan 8.280 nan 0.000 0.534 123 Y N 1.182 121.405 120.300 -0.128 0.000 2.521 123 Y HA 0.538 5.078 4.550 -0.016 0.000 0.332 123 Y C -1.512 174.322 175.900 -0.111 0.000 1.121 123 Y CA -2.154 55.919 58.100 -0.044 0.000 1.037 123 Y CB 1.649 40.126 38.460 0.028 0.000 1.330 123 Y HN -0.027 nan 8.280 nan 0.000 0.452 124 K N 4.828 124.775 120.400 -0.754 0.000 2.589 124 K HA 0.518 4.829 4.320 -0.015 0.000 0.253 124 K C -2.257 174.021 176.600 -0.537 0.000 0.974 124 K CA -0.770 55.244 56.287 -0.455 0.000 0.835 124 K CB 1.246 33.599 32.500 -0.246 0.000 1.272 124 K HN 0.436 nan 8.250 nan 0.000 0.444 125 K N 5.619 125.840 120.400 -0.299 0.000 2.716 125 K HA 0.438 4.749 4.320 -0.015 0.000 0.249 125 K C -1.864 174.706 176.600 -0.050 0.000 1.004 125 K CA -0.279 55.912 56.287 -0.161 0.000 0.968 125 K CB 0.682 33.149 32.500 -0.055 0.000 1.214 125 K HN 0.578 nan 8.250 nan 0.000 0.476 126 I N 5.652 126.188 120.570 -0.057 0.000 2.509 126 I HA 0.503 4.664 4.170 -0.015 0.000 0.293 126 I C -1.748 174.352 176.117 -0.028 0.000 1.020 126 I CA -2.139 59.140 61.300 -0.035 0.000 1.088 126 I CB 1.987 39.961 38.000 -0.044 0.000 1.267 126 I HN 0.557 nan 8.210 nan 0.000 0.430 127 P HA 0.117 nan 4.420 nan 0.000 0.273 127 P C -1.067 176.219 177.300 -0.023 0.000 1.250 127 P CA -0.386 62.703 63.100 -0.017 0.000 0.793 127 P CB 0.580 32.273 31.700 -0.013 0.000 1.011 128 D N 0.850 121.238 120.400 -0.020 0.000 2.401 128 D HA 0.157 4.787 4.640 -0.015 0.000 0.254 128 D C 0.407 176.692 176.300 -0.024 0.000 1.192 128 D CA 0.431 54.418 54.000 -0.022 0.000 0.885 128 D CB 0.449 41.239 40.800 -0.018 0.000 1.147 128 D HN 0.245 nan 8.370 nan 0.000 0.478 129 I N 2.780 123.334 120.570 -0.027 0.000 2.342 129 I HA 0.126 4.287 4.170 -0.015 0.000 0.291 129 I C 0.950 177.051 176.117 -0.027 0.000 1.010 129 I CA -0.495 60.787 61.300 -0.030 0.000 1.308 129 I CB 0.799 38.779 38.000 -0.033 0.000 1.400 129 I HN -0.036 nan 8.210 nan 0.000 0.488 130 R N 5.519 126.002 120.500 -0.028 0.000 2.242 130 R HA 0.428 4.759 4.340 -0.015 0.000 0.334 130 R C 0.093 176.378 176.300 -0.026 0.000 1.071 130 R CA -0.491 55.594 56.100 -0.025 0.000 0.922 130 R CB 0.811 31.097 30.300 -0.024 0.000 1.023 130 R HN 0.745 nan 8.270 nan 0.000 0.458 131 A N 3.165 125.971 122.820 -0.023 0.000 2.587 131 A HA -0.035 4.276 4.320 -0.015 0.000 0.235 131 A C 0.514 178.083 177.584 -0.024 0.000 1.044 131 A CA 0.333 52.356 52.037 -0.024 0.000 0.754 131 A CB -0.025 18.962 19.000 -0.021 0.000 0.968 131 A HN 0.983 nan 8.150 nan 0.000 0.509 132 K N -0.042 120.342 120.400 -0.027 0.000 3.495 132 K HA -0.233 4.078 4.320 -0.015 0.000 0.315 132 K C 0.622 177.206 176.600 -0.026 0.000 1.301 132 K CA 1.209 57.480 56.287 -0.027 0.000 0.985 132 K CB -1.946 30.539 32.500 -0.025 0.000 1.244 132 K HN 0.489 nan 8.250 nan 0.000 0.433 133 V N -0.222 119.676 119.914 -0.027 0.000 2.948 133 V HA 0.034 4.145 4.120 -0.015 0.000 0.234 133 V C 0.664 176.737 176.094 -0.035 0.000 1.205 133 V CA 0.451 62.734 62.300 -0.028 0.000 1.234 133 V CB 0.262 32.070 31.823 -0.025 0.000 1.020 133 V HN 0.151 nan 8.190 nan 0.000 0.491 134 D N 2.134 122.511 120.400 -0.039 0.000 2.382 134 D HA 0.167 4.798 4.640 -0.015 0.000 0.245 134 D C -0.371 175.897 176.300 -0.053 0.000 1.120 134 D CA 0.294 54.264 54.000 -0.051 0.000 0.890 134 D CB 0.397 41.166 40.800 -0.050 0.000 1.201 134 D HN 0.240 nan 8.370 nan 0.000 0.433 135 N N 1.059 119.714 118.700 -0.076 0.000 2.437 135 N HA 0.198 4.928 4.740 -0.015 0.000 0.259 135 N C -0.738 174.723 175.510 -0.080 0.000 0.983 135 N CA -0.379 52.637 53.050 -0.057 0.000 0.937 135 N CB 1.915 40.347 38.487 -0.091 0.000 1.122 135 N HN 0.070 nan 8.380 nan 0.000 0.499 136 V N 4.056 123.955 119.914 -0.026 0.000 2.407 136 V HA 0.431 4.542 4.120 -0.015 0.000 0.278 136 V C 0.482 176.576 176.094 -0.001 0.000 1.037 136 V CA -0.531 61.745 62.300 -0.040 0.000 0.900 136 V CB 1.177 32.980 31.823 -0.034 0.000 0.983 136 V HN 0.475 nan 8.190 nan 0.000 0.459 137 I N 6.095 126.627 120.570 -0.065 0.000 2.382 137 I HA 0.458 4.618 4.170 -0.015 0.000 0.286 137 I C -0.500 175.606 176.117 -0.019 0.000 1.002 137 I CA -0.292 60.980 61.300 -0.047 0.000 1.135 137 I CB 1.559 39.444 38.000 -0.191 0.000 1.288 137 I HN 0.436 nan 8.210 nan 0.000 0.448 138 I N 5.968 126.550 120.570 0.020 0.000 2.321 138 I HA 0.491 4.652 4.170 -0.015 0.000 0.291 138 I C 0.360 176.497 176.117 0.034 0.000 0.998 138 I CA -0.335 60.974 61.300 0.015 0.000 1.227 138 I CB 1.464 39.469 38.000 0.008 0.000 1.368 138 I HN 0.573 nan 8.210 nan 0.000 0.466 139 A N 5.055 127.893 122.820 0.030 0.000 2.288 139 A HA 0.675 4.986 4.320 -0.015 0.000 0.320 139 A C -0.929 176.686 177.584 0.051 0.000 1.217 139 A CA -0.307 51.758 52.037 0.046 0.000 0.840 139 A CB 0.803 19.830 19.000 0.046 0.000 1.179 139 A HN 0.657 nan 8.150 nan 0.000 0.504 140 D N 2.902 123.339 120.400 0.061 0.000 2.738 140 D HA 0.361 4.992 4.640 -0.015 0.000 0.218 140 D C -2.344 174.000 176.300 0.073 0.000 1.345 140 D CA -1.137 52.901 54.000 0.062 0.000 0.943 140 D CB 2.251 43.077 40.800 0.043 0.000 1.514 140 D HN 0.091 nan 8.370 nan 0.000 0.585 141 P HA -0.086 nan 4.420 nan 0.000 0.216 141 P C 0.195 177.545 177.300 0.084 0.000 1.154 141 P CA 1.297 64.453 63.100 0.093 0.000 0.865 141 P CB 0.233 32.010 31.700 0.128 0.000 0.789 142 M N -0.818 118.823 119.600 0.069 0.000 2.383 142 M HA 0.350 4.821 4.480 -0.015 0.000 0.325 142 M C -0.434 175.887 176.300 0.035 0.000 1.092 142 M CA -0.564 54.766 55.300 0.050 0.000 0.961 142 M CB 2.011 34.628 32.600 0.027 0.000 1.672 142 M HN -0.217 nan 8.290 nan 0.000 0.438 143 I N 1.809 122.404 120.570 0.042 0.000 2.448 143 I HA 0.449 4.610 4.170 -0.015 0.000 0.281 143 I C 0.524 176.671 176.117 0.050 0.000 1.027 143 I CA -0.236 61.090 61.300 0.044 0.000 1.111 143 I CB 1.740 39.774 38.000 0.056 0.000 1.236 143 I HN 0.879 nan 8.210 nan 0.000 0.452 144 A N 4.013 126.857 122.820 0.039 0.000 2.265 144 A HA 0.053 4.364 4.320 -0.015 0.000 0.226 144 A C 1.905 179.571 177.584 0.135 0.000 1.937 144 A CA 1.138 53.207 52.037 0.054 0.000 0.771 144 A CB -0.593 18.398 19.000 -0.015 0.000 1.421 144 A HN 0.600 nan 8.150 nan 0.000 0.570 145 T N -3.688 110.942 114.554 0.126 0.000 3.081 145 T HA 0.408 4.749 4.350 -0.015 0.000 0.255 145 T C 1.048 175.877 174.700 0.215 0.000 1.113 145 T CA 1.307 63.556 62.100 0.249 0.000 1.082 145 T CB 0.286 69.245 68.868 0.152 0.000 0.939 145 T HN 2.023 nan 8.240 nan 0.000 0.506 146 A N 0.309 123.197 122.820 0.113 0.000 3.201 146 A HA -0.234 4.077 4.320 -0.015 0.000 0.260 146 A C 1.852 179.474 177.584 0.064 0.000 1.222 146 A CA 1.246 53.325 52.037 0.070 0.000 1.124 146 A CB -2.612 16.414 19.000 0.043 0.000 1.155 146 A HN 0.580 nan 8.150 nan 0.000 0.924 147 S N -0.673 115.068 115.700 0.069 0.000 2.370 147 S HA -0.152 4.309 4.470 -0.015 0.000 0.226 147 S C 1.936 176.555 174.600 0.032 0.000 1.033 147 S CA 2.124 60.358 58.200 0.056 0.000 1.011 147 S CB -0.428 62.805 63.200 0.054 0.000 0.852 147 S HN 0.865 nan 8.310 nan 0.000 0.457 148 T N 1.923 116.485 114.554 0.013 0.000 2.708 148 T HA -0.069 4.271 4.350 -0.015 0.000 0.266 148 T C 1.861 176.560 174.700 -0.002 0.000 1.037 148 T CA 1.492 63.587 62.100 -0.008 0.000 1.146 148 T CB -0.320 68.533 68.868 -0.024 0.000 0.865 148 T HN 0.196 nan 8.240 nan 0.000 0.435 149 M N 0.909 120.516 119.600 0.011 0.000 2.117 149 M HA 0.085 4.555 4.480 -0.015 0.000 0.262 149 M C 1.918 178.224 176.300 0.011 0.000 1.065 149 M CA 1.408 56.714 55.300 0.009 0.000 1.114 149 M CB -0.751 31.864 32.600 0.024 0.000 1.361 149 M HN 0.172 nan 8.290 nan 0.000 0.408 150 L N -0.739 120.511 121.223 0.045 0.000 2.083 150 L HA -0.251 4.080 4.340 -0.015 0.000 0.209 150 L C 2.451 179.356 176.870 0.059 0.000 1.083 150 L CA 1.480 56.372 54.840 0.085 0.000 0.752 150 L CB -0.746 41.379 42.059 0.111 0.000 0.899 150 L HN 0.339 nan 8.230 nan 0.000 0.433 151 K N -0.096 120.325 120.400 0.034 0.000 2.097 151 K HA -0.127 4.184 4.320 -0.015 0.000 0.205 151 K C 1.957 178.555 176.600 -0.002 0.000 1.050 151 K CA 1.046 57.346 56.287 0.022 0.000 0.938 151 K CB 0.124 32.632 32.500 0.013 0.000 0.718 151 K HN 0.059 nan 8.250 nan 0.000 0.442 152 V N 1.433 121.335 119.914 -0.020 0.000 2.453 152 V HA -0.201 3.910 4.120 -0.015 0.000 0.247 152 V C 2.196 178.254 176.094 -0.059 0.000 1.048 152 V CA 1.353 63.629 62.300 -0.040 0.000 1.049 152 V CB -0.281 31.517 31.823 -0.042 0.000 0.672 152 V HN 0.321 nan 8.190 nan 0.000 0.457 153 L N 0.533 121.705 121.223 -0.085 0.000 2.093 153 L HA -0.196 4.135 4.340 -0.015 0.000 0.208 153 L C 2.750 179.536 176.870 -0.140 0.000 1.085 153 L CA 1.958 56.683 54.840 -0.192 0.000 0.755 153 L CB -0.681 41.150 42.059 -0.379 0.000 0.904 153 L HN 0.569 nan 8.230 nan 0.000 0.435 154 E N -0.123 120.068 120.200 -0.016 0.000 2.171 154 E HA -0.256 4.085 4.350 -0.015 0.000 0.197 154 E C 1.572 178.181 176.600 0.016 0.000 0.997 154 E CA 1.342 57.776 56.400 0.057 0.000 0.810 154 E CB -0.153 29.592 29.700 0.076 0.000 0.738 154 E HN 0.497 nan 8.360 nan 0.000 0.467 155 E N 0.885 121.076 120.200 -0.015 0.000 2.102 155 E HA -0.032 4.309 4.350 -0.015 0.000 0.190 155 E C 2.505 179.084 176.600 -0.034 0.000 0.971 155 E CA 0.845 57.233 56.400 -0.021 0.000 0.821 155 E CB -0.224 29.459 29.700 -0.028 0.000 0.777 155 E HN 0.207 nan 8.360 nan 0.000 0.460 156 V N 1.688 121.568 119.914 -0.057 0.000 2.343 156 V HA -0.201 3.910 4.120 -0.015 0.000 0.247 156 V C 2.595 178.652 176.094 -0.060 0.000 1.051 156 V CA 1.294 63.556 62.300 -0.063 0.000 1.036 156 V CB -0.583 31.191 31.823 -0.082 0.000 0.654 156 V HN 0.042 nan 8.190 nan 0.000 0.451 157 V N -0.147 119.722 119.914 -0.074 0.000 2.469 157 V HA -0.285 3.825 4.120 -0.015 0.000 0.251 157 V C 2.388 178.480 176.094 -0.004 0.000 1.064 157 V CA 1.924 64.200 62.300 -0.040 0.000 1.066 157 V CB -0.781 31.039 31.823 -0.004 0.000 0.667 157 V HN 0.578 nan 8.190 nan 0.000 0.461 158 K N 0.426 120.825 120.400 -0.002 0.000 2.209 158 K HA -0.059 4.252 4.320 -0.015 0.000 0.204 158 K C 2.109 178.704 176.600 -0.009 0.000 1.048 158 K CA 1.279 57.567 56.287 0.001 0.000 0.940 158 K CB -0.311 32.190 32.500 0.002 0.000 0.729 158 K HN 0.493 nan 8.250 nan 0.000 0.451 159 A N 1.461 124.270 122.820 -0.018 0.000 2.168 159 A HA -0.135 4.176 4.320 -0.015 0.000 0.215 159 A C 0.647 178.219 177.584 -0.021 0.000 1.152 159 A CA 0.541 52.565 52.037 -0.022 0.000 0.716 159 A CB -0.652 18.332 19.000 -0.028 0.000 0.794 159 A HN 0.630 nan 8.150 nan 0.000 0.465 160 N N -0.993 117.695 118.700 -0.020 0.000 2.738 160 N HA -0.115 4.615 4.740 -0.015 0.000 0.249 160 N C -2.395 173.099 175.510 -0.026 0.000 1.047 160 N CA 0.262 53.299 53.050 -0.021 0.000 0.707 160 N CB -0.676 37.799 38.487 -0.020 0.000 0.937 160 N HN 0.346 nan 8.380 nan 0.000 0.545 161 P HA -0.042 nan 4.420 nan 0.000 0.271 161 P C 0.498 177.780 177.300 -0.030 0.000 1.233 161 P CA -0.036 63.046 63.100 -0.031 0.000 0.789 161 P CB 0.780 32.460 31.700 -0.033 0.000 0.951 162 K N 0.946 121.327 120.400 -0.032 0.000 2.057 162 K HA -0.122 4.189 4.320 -0.015 0.000 0.207 162 K C 0.999 177.580 176.600 -0.033 0.000 1.049 162 K CA 1.243 57.511 56.287 -0.031 0.000 0.931 162 K CB 0.165 32.646 32.500 -0.032 0.000 0.714 162 K HN 0.372 nan 8.250 nan 0.000 0.440 163 R N -0.352 120.123 120.500 -0.042 0.000 2.680 163 R HA 0.389 4.720 4.340 -0.015 0.000 0.269 163 R C -1.729 174.531 176.300 -0.067 0.000 1.026 163 R CA -0.626 55.426 56.100 -0.080 0.000 0.889 163 R CB 1.303 31.483 30.300 -0.200 0.000 1.241 163 R HN 0.035 nan 8.270 nan 0.000 0.463 164 I N 3.364 123.883 120.570 -0.084 0.000 2.436 164 I HA 0.365 4.526 4.170 -0.015 0.000 0.289 164 I C -1.269 174.809 176.117 -0.065 0.000 1.010 164 I CA -0.757 60.524 61.300 -0.031 0.000 1.098 164 I CB 1.665 39.650 38.000 -0.024 0.000 1.266 164 I HN 0.534 nan 8.210 nan 0.000 0.434 165 Y N 6.092 126.393 120.300 0.003 0.000 2.409 165 Y HA 0.602 5.146 4.550 -0.011 0.000 0.339 165 Y C -0.051 175.881 175.900 0.054 0.000 1.033 165 Y CA -0.633 57.502 58.100 0.059 0.000 1.094 165 Y CB 1.956 40.355 38.460 -0.102 0.000 1.210 165 Y HN 0.318 nan 8.280 nan 0.000 0.456 166 I N 3.600 124.341 120.570 0.286 0.000 2.406 166 I HA 0.438 4.598 4.170 -0.015 0.000 0.290 166 I C -1.202 175.059 176.117 0.242 0.000 0.999 166 I CA -0.961 60.454 61.300 0.193 0.000 1.124 166 I CB 1.601 39.689 38.000 0.147 0.000 1.289 166 I HN 0.224 nan 8.210 nan 0.000 0.441 167 V N 5.460 125.471 119.914 0.161 0.000 2.378 167 V HA 0.514 4.625 4.120 -0.015 0.000 0.288 167 V C -0.054 176.119 176.094 0.132 0.000 1.016 167 V CA -0.347 62.050 62.300 0.161 0.000 0.840 167 V CB 1.436 33.307 31.823 0.080 0.000 0.994 167 V HN 0.878 nan 8.190 nan 0.000 0.431 168 S N 4.910 120.701 115.700 0.151 0.000 2.667 168 S HA 0.694 5.155 4.470 -0.015 0.000 0.292 168 S C 0.182 174.850 174.600 0.112 0.000 1.126 168 S CA -0.834 57.435 58.200 0.115 0.000 0.881 168 S CB 2.175 65.438 63.200 0.105 0.000 1.132 168 S HN 0.230 nan 8.310 nan 0.000 0.492 169 I N 0.018 120.641 120.570 0.088 0.000 2.810 169 I HA 0.419 4.580 4.170 -0.015 0.000 0.262 169 I C 0.358 176.520 176.117 0.074 0.000 1.131 169 I CA 0.655 61.999 61.300 0.074 0.000 1.453 169 I CB -0.635 37.394 38.000 0.048 0.000 1.161 169 I HN 0.583 nan 8.210 nan 0.000 0.444 170 I N 0.075 120.691 120.570 0.075 0.000 2.533 170 I HA 0.295 4.456 4.170 -0.015 0.000 0.290 170 I C -0.584 175.574 176.117 0.069 0.000 1.056 170 I CA -0.147 61.195 61.300 0.070 0.000 1.057 170 I CB 2.207 40.249 38.000 0.069 0.000 1.240 170 I HN -0.138 nan 8.210 nan 0.000 0.423 171 S N 2.775 118.514 115.700 0.065 0.000 2.542 171 S HA 0.551 5.012 4.470 -0.015 0.000 0.293 171 S C -0.327 174.310 174.600 0.063 0.000 1.089 171 S CA -0.732 57.507 58.200 0.064 0.000 0.961 171 S CB 2.103 65.341 63.200 0.063 0.000 1.062 171 S HN 0.731 nan 8.310 nan 0.000 0.483 172 S N 1.036 116.781 115.700 0.074 0.000 2.632 172 S HA 0.352 4.813 4.470 -0.015 0.000 0.271 172 S C 0.768 175.420 174.600 0.087 0.000 1.260 172 S CA -0.636 57.616 58.200 0.087 0.000 1.010 172 S CB 0.686 63.956 63.200 0.117 0.000 0.965 172 S HN 0.733 nan 8.310 nan 0.000 0.534 173 E N 0.161 120.412 120.200 0.085 0.000 2.085 173 E HA -0.196 4.145 4.350 -0.015 0.000 0.194 173 E C 1.483 178.133 176.600 0.083 0.000 0.994 173 E CA 1.583 58.023 56.400 0.067 0.000 0.801 173 E CB -0.358 29.380 29.700 0.063 0.000 0.743 173 E HN 0.839 nan 8.360 nan 0.000 0.453 174 Y N 1.129 121.435 120.300 0.010 0.000 2.128 174 Y HA -0.190 4.351 4.550 -0.015 0.000 0.284 174 Y C 2.315 178.222 175.900 0.013 0.000 1.154 174 Y CA 1.910 60.015 58.100 0.009 0.000 1.149 174 Y CB -0.659 37.808 38.460 0.012 0.000 0.976 174 Y HN -0.012 nan 8.280 nan 0.000 0.505 175 G N -0.582 108.267 108.800 0.081 0.000 2.421 175 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.216 175 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.216 175 G C 1.707 176.575 174.900 -0.052 0.000 1.171 175 G CA 1.401 46.503 45.100 0.002 0.000 0.775 175 G HN 0.365 nan 8.290 nan 0.000 0.543 176 V N 1.681 121.583 119.914 -0.020 0.000 2.343 176 V HA -0.236 3.875 4.120 -0.015 0.000 0.247 176 V C 2.658 178.713 176.094 -0.065 0.000 1.051 176 V CA 1.937 64.224 62.300 -0.023 0.000 1.036 176 V CB -0.481 31.337 31.823 -0.009 0.000 0.654 176 V HN 0.547 nan 8.190 nan 0.000 0.451 177 N N 0.617 119.254 118.700 -0.105 0.000 2.120 177 N HA -0.237 4.494 4.740 -0.015 0.000 0.188 177 N C 2.009 177.414 175.510 -0.176 0.000 1.024 177 N CA 1.845 54.814 53.050 -0.135 0.000 0.852 177 N CB -0.062 38.338 38.487 -0.145 0.000 1.003 177 N HN 0.490 nan 8.380 nan 0.000 0.424 178 K N 0.358 120.594 120.400 -0.272 0.000 2.097 178 K HA -0.023 4.288 4.320 -0.015 0.000 0.206 178 K C 2.188 178.730 176.600 -0.097 0.000 1.049 178 K CA 0.872 57.007 56.287 -0.254 0.000 0.933 178 K CB 0.048 32.321 32.500 -0.378 0.000 0.717 178 K HN 0.208 nan 8.250 nan 0.000 0.442 179 I N 0.531 121.078 120.570 -0.038 0.000 2.235 179 I HA -0.246 3.915 4.170 -0.015 0.000 0.241 179 I C 2.038 178.207 176.117 0.087 0.000 1.085 179 I CA 0.913 62.260 61.300 0.077 0.000 1.378 179 I CB -0.133 37.911 38.000 0.074 0.000 1.076 179 I HN 0.123 nan 8.210 nan 0.000 0.415 180 L N 0.518 121.746 121.223 0.009 0.000 2.141 180 L HA -0.161 4.170 4.340 -0.015 0.000 0.209 180 L C 2.758 179.588 176.870 -0.068 0.000 1.094 180 L CA 1.472 56.297 54.840 -0.025 0.000 0.763 180 L CB -0.681 41.337 42.059 -0.068 0.000 0.908 180 L HN 0.377 nan 8.230 nan 0.000 0.437 181 S N -0.414 115.235 115.700 -0.086 0.000 2.402 181 S HA -0.221 4.240 4.470 -0.015 0.000 0.229 181 S C 1.959 176.481 174.600 -0.130 0.000 1.021 181 S CA 1.076 59.211 58.200 -0.108 0.000 0.974 181 S CB -0.137 62.997 63.200 -0.110 0.000 0.800 181 S HN 0.412 nan 8.310 nan 0.000 0.484 182 K N 0.032 120.337 120.400 -0.158 0.000 2.202 182 K HA 0.111 4.422 4.320 -0.015 0.000 0.201 182 K C -0.485 175.837 176.600 -0.464 0.000 1.051 182 K CA 0.415 56.495 56.287 -0.345 0.000 0.977 182 K CB 0.203 32.434 32.500 -0.448 0.000 0.792 182 K HN 0.504 nan 8.250 nan 0.000 0.469 183 Y N 0.977 121.277 120.300 0.000 0.000 2.584 183 Y HA 0.275 4.816 4.550 -0.015 0.000 0.358 183 Y C -2.058 173.837 175.900 -0.007 0.000 1.028 183 Y CA -2.046 56.081 58.100 0.046 0.000 1.148 183 Y CB 1.527 40.019 38.460 0.053 0.000 1.126 183 Y HN 0.115 nan 8.280 nan 0.000 0.658 184 P HA -0.144 nan 4.420 nan 0.000 0.228 184 P C 0.557 177.595 177.300 -0.437 0.000 1.151 184 P CA 1.349 64.282 63.100 -0.278 0.000 0.770 184 P CB 0.047 31.478 31.700 -0.449 0.000 0.786 185 F N -0.851 119.114 119.950 0.025 0.000 2.727 185 F HA 0.256 4.773 4.527 -0.016 0.000 0.302 185 F C 1.566 177.377 175.800 0.019 0.000 1.097 185 F CA -0.431 57.569 58.000 0.001 0.000 1.330 185 F CB -0.246 38.778 39.000 0.041 0.000 1.084 185 F HN -0.245 nan 8.300 nan 0.000 0.578 186 I N 0.015 120.679 120.570 0.157 0.000 2.575 186 I HA -0.061 4.100 4.170 -0.015 0.000 0.285 186 I C -0.449 175.721 176.117 0.088 0.000 1.085 186 I CA -0.245 61.140 61.300 0.142 0.000 1.403 186 I CB 0.564 38.624 38.000 0.101 0.000 1.409 186 I HN -0.008 nan 8.210 nan 0.000 0.557 187 Y N 6.436 126.696 120.300 -0.066 0.000 2.477 187 Y HA 0.330 4.872 4.550 -0.013 0.000 0.349 187 Y C 0.081 176.126 175.900 0.241 0.000 0.977 187 Y CA -0.401 57.725 58.100 0.042 0.000 1.214 187 Y CB 0.835 39.118 38.460 -0.295 0.000 1.124 187 Y HN 0.377 nan 8.280 nan 0.000 0.521 188 L N 5.299 126.709 121.223 0.311 0.000 2.265 188 L HA 0.466 4.797 4.340 -0.015 0.000 0.289 188 L C -1.403 175.647 176.870 0.301 0.000 1.033 188 L CA -0.460 54.554 54.840 0.291 0.000 0.814 188 L CB 0.226 42.367 42.059 0.137 0.000 1.203 188 L HN 0.451 nan 8.230 nan 0.000 0.423 189 F N 3.168 123.246 119.950 0.215 0.000 2.443 189 F HA 0.616 5.135 4.527 -0.013 0.000 0.335 189 F C 0.504 176.390 175.800 0.143 0.000 1.104 189 F CA -0.231 57.891 58.000 0.204 0.000 1.013 189 F CB 2.111 41.215 39.000 0.174 0.000 1.136 189 F HN 0.313 nan 8.300 nan 0.000 0.470 190 T N 1.699 116.400 114.554 0.245 0.000 2.802 190 T HA 0.430 4.771 4.350 -0.015 0.000 0.311 190 T C 0.043 174.826 174.700 0.138 0.000 1.405 190 T CA -0.464 61.737 62.100 0.169 0.000 1.016 190 T CB 1.393 70.329 68.868 0.115 0.000 1.352 190 T HN 0.199 nan 8.240 nan 0.000 0.498 191 V N 1.132 121.112 119.914 0.109 0.000 2.795 191 V HA 0.605 4.715 4.120 -0.015 0.000 0.243 191 V C 0.978 177.111 176.094 0.065 0.000 1.069 191 V CA 1.139 63.492 62.300 0.089 0.000 1.089 191 V CB 0.118 31.985 31.823 0.074 0.000 0.756 191 V HN 0.981 nan 8.190 nan 0.000 0.471 192 A N -0.386 122.470 122.820 0.060 0.000 2.515 192 A HA 0.781 5.092 4.320 -0.015 0.000 0.298 192 A C -1.231 176.381 177.584 0.047 0.000 1.059 192 A CA -0.412 51.653 52.037 0.047 0.000 0.698 192 A CB 1.518 20.544 19.000 0.043 0.000 1.289 192 A HN 0.152 nan 8.150 nan 0.000 0.404 193 I N 2.296 122.888 120.570 0.037 0.000 2.390 193 I HA 0.245 4.406 4.170 -0.015 0.000 0.283 193 I C -0.992 175.148 176.117 0.038 0.000 1.016 193 I CA -0.565 60.758 61.300 0.037 0.000 1.151 193 I CB 1.480 39.495 38.000 0.025 0.000 1.293 193 I HN 0.533 nan 8.210 nan 0.000 0.458 194 D N 8.736 129.163 120.400 0.045 0.000 2.264 194 D HA 0.185 4.816 4.640 -0.015 0.000 0.249 194 D C -1.287 175.041 176.300 0.047 0.000 1.070 194 D CA -1.811 52.216 54.000 0.045 0.000 0.912 194 D CB 1.337 42.167 40.800 0.050 0.000 1.193 194 D HN 0.274 nan 8.370 nan 0.000 0.427 195 P HA -0.124 nan 4.420 nan 0.000 0.217 195 P C -0.052 177.276 177.300 0.046 0.000 1.150 195 P CA 1.279 64.404 63.100 0.041 0.000 0.832 195 P CB 0.606 32.324 31.700 0.030 0.000 0.787 196 E N -1.432 118.794 120.200 0.042 0.000 2.460 196 E HA 0.620 4.961 4.350 -0.015 0.000 0.277 196 E C -1.027 175.594 176.600 0.036 0.000 1.010 196 E CA -1.110 55.311 56.400 0.034 0.000 0.838 196 E CB 1.028 30.739 29.700 0.020 0.000 1.448 196 E HN -0.133 nan 8.360 nan 0.000 0.462 197 L N 1.042 122.276 121.223 0.017 0.000 2.323 197 L HA 0.497 4.828 4.340 -0.015 0.000 0.265 197 L C -0.328 176.558 176.870 0.027 0.000 1.012 197 L CA -1.294 53.562 54.840 0.028 0.000 0.820 197 L CB 1.586 43.643 42.059 -0.002 0.000 1.334 197 L HN 0.662 nan 8.230 nan 0.000 0.427 198 N N 0.071 118.808 118.700 0.061 0.000 2.476 198 N HA 0.088 4.819 4.740 -0.015 0.000 0.287 198 N C 0.481 176.015 175.510 0.041 0.000 1.262 198 N CA -0.718 52.358 53.050 0.045 0.000 0.980 198 N CB 0.007 38.524 38.487 0.050 0.000 1.163 198 N HN 0.636 nan 8.380 nan 0.000 0.592 199 N N -0.325 118.391 118.700 0.026 0.000 2.443 199 N HA -0.167 4.563 4.740 -0.015 0.000 0.184 199 N C 0.208 175.747 175.510 0.048 0.000 1.037 199 N CA 0.992 54.055 53.050 0.021 0.000 0.896 199 N CB -0.118 38.375 38.487 0.010 0.000 0.959 199 N HN 0.451 nan 8.380 nan 0.000 0.442 200 K N -0.353 120.102 120.400 0.092 0.000 2.404 200 K HA 0.137 4.448 4.320 -0.015 0.000 0.194 200 K C 0.910 177.654 176.600 0.240 0.000 1.023 200 K CA 0.532 56.919 56.287 0.166 0.000 1.094 200 K CB 0.056 32.655 32.500 0.166 0.000 0.841 200 K HN 0.434 nan 8.250 nan 0.000 0.523 201 G N 1.184 110.077 108.800 0.155 0.000 2.141 201 G HA2 -0.278 3.673 3.960 -0.015 0.000 0.242 201 G HA3 -0.278 3.673 3.960 -0.015 0.000 0.242 201 G C -0.348 174.571 174.900 0.031 0.000 0.982 201 G CA -0.109 45.031 45.100 0.068 0.000 0.662 201 G HN 0.213 nan 8.290 nan 0.000 0.527 202 Y N 0.090 120.394 120.300 0.006 0.000 2.301 202 Y HA 0.616 5.157 4.550 -0.015 0.000 0.325 202 Y C 1.475 177.384 175.900 0.015 0.000 1.203 202 Y CA -0.961 57.147 58.100 0.012 0.000 1.255 202 Y CB 0.700 39.163 38.460 0.006 0.000 1.232 202 Y HN 0.155 nan 8.280 nan 0.000 0.501 203 I N 4.397 125.036 120.570 0.115 0.000 2.529 203 I HA 0.107 4.268 4.170 -0.015 0.000 0.284 203 I C -0.578 175.600 176.117 0.102 0.000 1.082 203 I CA 0.077 61.429 61.300 0.088 0.000 1.406 203 I CB 0.314 38.352 38.000 0.065 0.000 1.405 203 I HN 0.285 nan 8.210 nan 0.000 0.548 204 L N 7.933 129.201 121.223 0.074 0.000 2.356 204 L HA 0.341 4.672 4.340 -0.015 0.000 0.277 204 L C -1.850 175.048 176.870 0.047 0.000 0.996 204 L CA -1.437 53.438 54.840 0.058 0.000 0.822 204 L CB 1.943 44.030 42.059 0.045 0.000 1.256 204 L HN 0.324 nan 8.230 nan 0.000 0.413 205 P HA -0.051 nan 4.420 nan 0.000 0.221 205 P C 0.977 178.310 177.300 0.056 0.000 1.150 205 P CA 0.952 64.077 63.100 0.041 0.000 0.800 205 P CB 0.267 31.987 31.700 0.033 0.000 0.787 206 G N 0.514 109.353 108.800 0.065 0.000 2.581 206 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.291 206 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.291 206 G C 0.055 175.008 174.900 0.088 0.000 1.277 206 G CA 0.579 45.729 45.100 0.083 0.000 0.959 206 G HN 0.412 nan 8.290 nan 0.000 0.554 207 L N -2.900 118.390 121.223 0.111 0.000 3.759 207 L HA 0.687 5.018 4.340 -0.015 0.000 0.355 207 L C 1.081 178.008 176.870 0.095 0.000 1.271 207 L CA 0.960 55.872 54.840 0.120 0.000 1.142 207 L CB 0.122 42.301 42.059 0.199 0.000 1.474 207 L HN 2.771 nan 8.230 nan 0.000 0.624 208 G N 0.717 109.595 108.800 0.129 0.000 2.545 208 G HA2 -0.205 3.746 3.960 -0.015 0.000 0.216 208 G HA3 -0.205 3.746 3.960 -0.015 0.000 0.216 208 G C -1.009 174.023 174.900 0.221 0.000 1.314 208 G CA 0.038 45.233 45.100 0.158 0.000 0.906 208 G HN 0.561 nan 8.290 nan 0.000 0.563 209 D N 0.878 121.402 120.400 0.207 0.000 2.339 209 D HA 0.650 5.281 4.640 -0.015 0.000 0.241 209 D C 1.395 177.696 176.300 0.003 0.000 1.183 209 D CA 1.048 55.142 54.000 0.158 0.000 0.859 209 D CB 0.916 41.832 40.800 0.194 0.000 1.067 209 D HN 0.992 nan 8.370 nan 0.000 0.484 210 A N 3.521 126.353 122.820 0.020 0.000 1.940 210 A HA -0.097 4.214 4.320 -0.015 0.000 0.219 210 A C 2.097 179.675 177.584 -0.010 0.000 1.176 210 A CA 1.802 53.851 52.037 0.020 0.000 0.631 210 A CB -1.006 18.083 19.000 0.148 0.000 0.814 210 A HN 0.684 nan 8.150 nan 0.000 0.446 211 G N -0.196 108.644 108.800 0.066 0.000 2.421 211 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.216 211 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.216 211 G C 1.155 176.119 174.900 0.107 0.000 1.171 211 G CA 1.172 46.368 45.100 0.160 0.000 0.775 211 G HN 0.489 nan 8.290 nan 0.000 0.543 212 D N 0.290 120.698 120.400 0.013 0.000 2.144 212 D HA -0.046 4.585 4.640 -0.015 0.000 0.200 212 D C 2.659 178.851 176.300 -0.180 0.000 0.978 212 D CA 0.398 54.380 54.000 -0.031 0.000 0.833 212 D CB -0.131 40.655 40.800 -0.023 0.000 0.961 212 D HN 0.053 nan 8.370 nan 0.000 0.470 213 R N 0.796 121.062 120.500 -0.390 0.000 2.096 213 R HA 0.006 4.336 4.340 -0.015 0.000 0.235 213 R C 2.025 177.845 176.300 -0.800 0.000 1.127 213 R CA 0.972 56.589 56.100 -0.805 0.000 0.968 213 R CB -0.684 28.638 30.300 -1.629 0.000 0.861 213 R HN 0.177 nan 8.270 nan 0.000 0.440 214 A N -0.789 121.673 122.820 -0.596 0.000 1.943 214 A HA 0.079 4.389 4.320 -0.015 0.000 0.213 214 A C 1.271 178.436 177.584 -0.698 0.000 1.181 214 A CA 0.614 52.327 52.037 -0.539 0.000 0.653 214 A CB -0.010 18.585 19.000 -0.675 0.000 0.833 214 A HN 0.256 nan 8.150 nan 0.000 0.451 215 F N -0.918 119.021 119.950 -0.018 0.000 2.746 215 F HA 0.461 4.978 4.527 -0.016 0.000 0.320 215 F C 1.316 177.106 175.800 -0.017 0.000 1.097 215 F CA 0.217 58.216 58.000 -0.001 0.000 1.195 215 F CB 0.376 39.383 39.000 0.011 0.000 1.056 215 F HN 0.428 nan 8.300 nan 0.000 0.562 216 G N 0.000 108.844 108.800 0.073 0.000 5.446 216 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 216 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 216 G CA 0.000 45.123 45.100 0.038 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925