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 1xtv_1_B 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 0.000 177.319 177.300 0.032 0.000 1.155 2 P CA 0.000 63.024 63.100 -0.127 0.000 0.800 2 P CB 0.000 31.646 31.700 -0.089 0.000 0.726 3 L N 3.317 124.497 121.223 -0.071 0.000 2.275 3 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 3 L C -1.472 175.285 176.870 -0.189 0.000 1.046 3 L CA -0.324 54.482 54.840 -0.057 0.000 0.805 3 L CB 0.252 42.259 42.059 -0.086 0.000 1.193 3 L HN 0.302 nan 8.230 nan 0.000 0.426 4 Y N 4.590 124.689 120.300 -0.335 0.000 2.447 4 Y HA 0.461 5.011 4.550 0.000 0.000 0.325 4 Y C -0.311 175.359 175.900 -0.384 0.000 0.976 4 Y CA -0.740 57.047 58.100 -0.521 0.000 1.280 4 Y CB 1.721 39.395 38.460 -1.310 0.000 1.104 4 Y HN 0.284 nan 8.280 nan 0.000 0.486 5 V N 5.613 125.466 119.914 -0.103 0.000 2.385 5 V HA 0.210 4.330 4.120 -0.000 0.000 0.269 5 V C 0.148 176.246 176.094 0.008 0.000 1.043 5 V CA -0.542 61.741 62.300 -0.028 0.000 0.906 5 V CB 0.782 32.593 31.823 -0.021 0.000 0.995 5 V HN 0.475 nan 8.190 nan 0.000 0.467 6 I N 5.905 126.513 120.570 0.062 0.000 2.206 6 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 6 I C 0.741 176.908 176.117 0.083 0.000 1.156 6 I CA -0.135 61.226 61.300 0.102 0.000 1.356 6 I CB 0.067 38.173 38.000 0.177 0.000 1.494 6 I HN 0.678 nan 8.210 nan 0.000 0.601 7 D N 4.703 125.138 120.400 0.059 0.000 3.179 7 D HA 0.111 4.751 4.640 -0.000 0.000 0.267 7 D C 0.130 176.462 176.300 0.053 0.000 1.348 7 D CA -0.344 53.686 54.000 0.051 0.000 0.897 7 D CB 0.439 41.259 40.800 0.034 0.000 1.062 7 D HN 0.294 nan 8.370 nan 0.000 0.494 8 K N 0.526 120.965 120.400 0.066 0.000 2.090 8 K HA 0.259 4.579 4.320 -0.000 0.000 0.249 8 K C -1.689 174.948 176.600 0.061 0.000 0.995 8 K CA -1.883 54.441 56.287 0.063 0.000 0.914 8 K CB 1.067 33.613 32.500 0.076 0.000 1.057 8 K HN -0.233 nan 8.250 nan 0.000 0.462 9 P HA -0.233 nan 4.420 nan 0.000 0.216 9 P C 1.210 178.555 177.300 0.074 0.000 1.154 9 P CA 1.096 64.230 63.100 0.056 0.000 0.865 9 P CB 0.127 31.849 31.700 0.037 0.000 0.789 10 I N -0.574 120.028 120.570 0.052 0.000 2.193 10 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 10 I C 2.028 178.202 176.117 0.095 0.000 1.084 10 I CA 2.130 63.458 61.300 0.046 0.000 1.365 10 I CB -1.311 36.690 38.000 0.002 0.000 1.064 10 I HN 0.003 nan 8.210 nan 0.000 0.410 11 T N -0.898 113.705 114.554 0.081 0.000 2.720 11 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 11 T C 1.838 176.585 174.700 0.079 0.000 1.037 11 T CA 1.430 63.578 62.100 0.079 0.000 1.144 11 T CB -0.801 68.116 68.868 0.083 0.000 0.864 11 T HN 0.208 nan 8.240 nan 0.000 0.444 12 L N 0.934 122.206 121.223 0.082 0.000 2.201 12 L HA 0.109 4.449 4.340 -0.000 0.000 0.212 12 L C 2.415 179.322 176.870 0.061 0.000 1.105 12 L CA 1.348 56.226 54.840 0.063 0.000 0.775 12 L CB -1.413 40.680 42.059 0.057 0.000 0.913 12 L HN 0.507 nan 8.230 nan 0.000 0.440 13 H N -0.495 118.580 119.070 0.009 0.000 2.326 13 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 13 H C 2.228 177.554 175.328 -0.003 0.000 1.081 13 H CA 1.818 57.868 56.048 0.004 0.000 1.334 13 H CB 0.085 29.848 29.762 0.002 0.000 1.385 13 H HN 0.262 nan 8.280 nan 0.000 0.504 14 I N -0.296 120.347 120.570 0.123 0.000 2.252 14 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 14 I C 2.236 178.330 176.117 -0.038 0.000 1.102 14 I CA 0.682 62.010 61.300 0.045 0.000 1.385 14 I CB -0.160 37.869 38.000 0.048 0.000 1.064 14 I HN 0.294 nan 8.210 nan 0.000 0.414 15 L N 0.583 121.797 121.223 -0.016 0.000 2.042 15 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 15 L C 2.457 179.312 176.870 -0.025 0.000 1.076 15 L CA 2.126 56.956 54.840 -0.017 0.000 0.749 15 L CB -0.907 41.160 42.059 0.012 0.000 0.893 15 L HN 0.161 nan 8.230 nan 0.000 0.432 16 T N -0.684 113.837 114.554 -0.055 0.000 2.684 16 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 16 T C 1.836 176.500 174.700 -0.061 0.000 1.036 16 T CA 1.514 63.574 62.100 -0.067 0.000 1.148 16 T CB -0.223 68.567 68.868 -0.131 0.000 0.863 16 T HN 0.423 nan 8.240 nan 0.000 0.436 17 Q N 0.661 120.399 119.800 -0.103 0.000 2.077 17 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 17 Q C 2.525 178.535 176.000 0.016 0.000 0.989 17 Q CA 1.249 57.017 55.803 -0.058 0.000 0.853 17 Q CB -0.615 28.080 28.738 -0.071 0.000 0.907 17 Q HN 0.518 nan 8.270 nan 0.000 0.418 18 L N -0.022 121.191 121.223 -0.017 0.000 2.046 18 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 18 L C 2.677 179.676 176.870 0.214 0.000 1.077 18 L CA 1.171 56.040 54.840 0.049 0.000 0.747 18 L CB -0.414 41.579 42.059 -0.110 0.000 0.896 18 L HN 0.185 nan 8.230 nan 0.000 0.432 19 R N 0.044 120.614 120.500 0.117 0.000 2.070 19 R HA -0.126 4.214 4.340 -0.000 0.000 0.233 19 R C 0.628 176.999 176.300 0.118 0.000 1.137 19 R CA 0.740 56.909 56.100 0.115 0.000 0.945 19 R CB -0.630 29.711 30.300 0.068 0.000 0.845 19 R HN 0.211 nan 8.270 nan 0.000 0.430 20 D N 1.873 122.329 120.400 0.093 0.000 2.662 20 D HA -0.110 4.530 4.640 -0.000 0.000 0.237 20 D C 0.858 177.260 176.300 0.170 0.000 1.154 20 D CA 0.511 54.575 54.000 0.106 0.000 0.861 20 D CB 0.685 41.527 40.800 0.070 0.000 1.146 20 D HN 0.229 nan 8.370 nan 0.000 0.518 21 K N 2.910 123.434 120.400 0.206 0.000 2.362 21 K HA -0.199 4.121 4.320 -0.000 0.000 0.200 21 K C 0.776 177.490 176.600 0.190 0.000 1.046 21 K CA 0.967 57.365 56.287 0.185 0.000 0.952 21 K CB -0.189 32.411 32.500 0.167 0.000 0.753 21 K HN 0.430 nan 8.250 nan 0.000 0.466 22 Y N 2.252 122.565 120.300 0.021 0.000 2.490 22 Y HA 0.099 4.649 4.550 0.000 0.000 0.281 22 Y C 0.288 176.206 175.900 0.030 0.000 1.174 22 Y CA -0.054 58.057 58.100 0.019 0.000 1.295 22 Y CB 0.059 38.527 38.460 0.014 0.000 1.062 22 Y HN -0.095 nan 8.280 nan 0.000 0.522 23 T N 2.849 117.510 114.554 0.178 0.000 2.739 23 T HA 0.046 4.396 4.350 -0.000 0.000 0.298 23 T C 0.198 174.968 174.700 0.116 0.000 0.929 23 T CA -0.765 61.427 62.100 0.152 0.000 1.014 23 T CB -0.009 68.977 68.868 0.196 0.000 0.914 23 T HN 0.293 nan 8.240 nan 0.000 0.509 24 D N 2.938 123.385 120.400 0.079 0.000 2.349 24 D HA -0.091 4.549 4.640 -0.000 0.000 0.239 24 D C 1.322 177.662 176.300 0.067 0.000 1.315 24 D CA -0.291 53.732 54.000 0.039 0.000 0.937 24 D CB 0.827 41.644 40.800 0.029 0.000 1.133 24 D HN 0.609 nan 8.370 nan 0.000 0.489 25 Q N -0.310 119.499 119.800 0.016 0.000 2.167 25 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 25 Q C 2.268 178.314 176.000 0.077 0.000 0.970 25 Q CA 1.112 56.926 55.803 0.017 0.000 0.855 25 Q CB -0.329 28.378 28.738 -0.051 0.000 0.911 25 Q HN 0.611 nan 8.270 nan 0.000 0.438 26 I N 1.363 121.969 120.570 0.061 0.000 2.113 26 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 26 I C 2.209 178.366 176.117 0.067 0.000 1.070 26 I CA 1.276 62.611 61.300 0.057 0.000 1.332 26 I CB -0.538 37.489 38.000 0.045 0.000 1.044 26 I HN 0.356 nan 8.210 nan 0.000 0.402 27 N N 0.497 119.242 118.700 0.075 0.000 2.223 27 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 27 N C 1.858 177.408 175.510 0.067 0.000 1.016 27 N CA 1.324 54.412 53.050 0.063 0.000 0.863 27 N CB -0.238 38.288 38.487 0.066 0.000 0.983 27 N HN 0.252 nan 8.380 nan 0.000 0.429 28 F N 2.373 122.306 119.950 -0.028 0.000 2.102 28 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 28 F C 2.421 178.185 175.800 -0.060 0.000 1.105 28 F CA 1.354 59.328 58.000 -0.044 0.000 1.239 28 F CB 0.053 39.012 39.000 -0.068 0.000 0.991 28 F HN -0.088 nan 8.300 nan 0.000 0.474 29 R N 0.131 120.692 120.500 0.102 0.000 2.073 29 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 29 R C 2.300 178.571 176.300 -0.048 0.000 1.120 29 R CA 1.354 57.456 56.100 0.003 0.000 0.967 29 R CB -0.516 29.795 30.300 0.019 0.000 0.862 29 R HN 0.255 nan 8.270 nan 0.000 0.436 30 K N 0.917 121.305 120.400 -0.022 0.000 2.074 30 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 30 K C 1.714 178.281 176.600 -0.055 0.000 1.048 30 K CA 1.513 57.787 56.287 -0.022 0.000 0.926 30 K CB 0.009 32.507 32.500 -0.002 0.000 0.713 30 K HN 0.112 nan 8.250 nan 0.000 0.444 31 N N 0.639 119.278 118.700 -0.102 0.000 2.270 31 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 31 N C 1.665 177.083 175.510 -0.153 0.000 1.016 31 N CA 0.664 53.639 53.050 -0.124 0.000 0.870 31 N CB -0.108 38.278 38.487 -0.169 0.000 0.979 31 N HN 0.103 nan 8.380 nan 0.000 0.431 32 L N 0.937 122.030 121.223 -0.217 0.000 2.083 32 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 32 L C 2.179 179.004 176.870 -0.073 0.000 1.083 32 L CA 0.965 55.701 54.840 -0.174 0.000 0.752 32 L CB -0.589 41.359 42.059 -0.184 0.000 0.899 32 L HN -0.085 nan 8.230 nan 0.000 0.433 33 V N -0.821 119.062 119.914 -0.052 0.000 2.358 33 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 33 V C 2.698 178.779 176.094 -0.021 0.000 1.047 33 V CA 1.406 63.694 62.300 -0.020 0.000 1.035 33 V CB -0.575 31.241 31.823 -0.010 0.000 0.658 33 V HN 0.401 nan 8.190 nan 0.000 0.452 34 R N -0.262 120.220 120.500 -0.030 0.000 2.094 34 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 34 R C 2.309 178.602 176.300 -0.011 0.000 1.137 34 R CA 1.743 57.829 56.100 -0.023 0.000 0.943 34 R CB -0.760 29.526 30.300 -0.023 0.000 0.850 34 R HN 0.424 nan 8.270 nan 0.000 0.433 35 L N -0.457 120.757 121.223 -0.014 0.000 2.127 35 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 35 L C 2.540 179.424 176.870 0.023 0.000 1.089 35 L CA 1.370 56.214 54.840 0.008 0.000 0.757 35 L CB -0.757 41.299 42.059 -0.005 0.000 0.899 35 L HN 0.397 nan 8.230 nan 0.000 0.434 36 G N -0.334 108.473 108.800 0.013 0.000 2.402 36 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 36 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 36 G C 1.717 176.632 174.900 0.025 0.000 1.162 36 G CA 0.371 45.486 45.100 0.025 0.000 0.777 36 G HN 0.281 nan 8.290 nan 0.000 0.539 37 R N -0.012 120.492 120.500 0.007 0.000 2.070 37 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 37 R C 2.613 178.925 176.300 0.019 0.000 1.138 37 R CA 1.407 57.501 56.100 -0.010 0.000 0.936 37 R CB -0.526 29.756 30.300 -0.030 0.000 0.839 37 R HN 0.355 nan 8.270 nan 0.000 0.429 38 I N 1.089 121.683 120.570 0.038 0.000 2.127 38 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 38 I C 2.358 178.556 176.117 0.135 0.000 1.075 38 I CA 1.447 62.806 61.300 0.099 0.000 1.334 38 I CB -0.403 37.646 38.000 0.081 0.000 1.040 38 I HN 0.158 nan 8.210 nan 0.000 0.405 39 L N 0.557 121.839 121.223 0.097 0.000 2.187 39 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 39 L C 2.584 179.456 176.870 0.004 0.000 1.100 39 L CA 1.422 56.318 54.840 0.093 0.000 0.765 39 L CB -0.934 41.180 42.059 0.091 0.000 0.904 39 L HN 0.354 nan 8.230 nan 0.000 0.437 40 G N -1.238 107.576 108.800 0.022 0.000 2.394 40 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.215 40 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.215 40 G C 1.416 176.257 174.900 -0.098 0.000 1.165 40 G CA 0.493 45.605 45.100 0.019 0.000 0.784 40 G HN 0.322 nan 8.290 nan 0.000 0.535 41 Y N 1.741 121.944 120.300 -0.163 0.000 2.097 41 Y HA -0.152 4.398 4.550 0.000 0.000 0.282 41 Y C 2.739 178.591 175.900 -0.080 0.000 1.152 41 Y CA 2.071 60.080 58.100 -0.151 0.000 1.136 41 Y CB -0.235 38.169 38.460 -0.095 0.000 0.975 41 Y HN 0.159 nan 8.280 nan 0.000 0.498 42 E N 0.584 120.669 120.200 -0.193 0.000 2.070 42 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 42 E C 2.459 178.953 176.600 -0.177 0.000 1.004 42 E CA 1.808 58.118 56.400 -0.150 0.000 0.805 42 E CB -0.591 29.225 29.700 0.193 0.000 0.744 42 E HN 0.632 nan 8.360 nan 0.000 0.451 43 I N 0.999 121.348 120.570 -0.369 0.000 2.208 43 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 43 I C 2.421 178.345 176.117 -0.320 0.000 1.097 43 I CA 0.906 61.827 61.300 -0.631 0.000 1.363 43 I CB -0.258 37.289 38.000 -0.755 0.000 1.051 43 I HN -0.010 nan 8.210 nan 0.000 0.413 44 S N 0.970 116.560 115.700 -0.183 0.000 2.374 44 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 44 S C 1.596 176.126 174.600 -0.117 0.000 1.037 44 S CA 1.532 59.662 58.200 -0.117 0.000 1.024 44 S CB -0.429 62.656 63.200 -0.191 0.000 0.861 44 S HN 0.475 nan 8.310 nan 0.000 0.456 45 N N 1.023 119.614 118.700 -0.181 0.000 2.573 45 N HA -0.050 4.690 4.740 -0.000 0.000 0.187 45 N C 1.493 177.011 175.510 0.014 0.000 1.107 45 N CA 1.341 54.336 53.050 -0.091 0.000 0.918 45 N CB -0.427 37.968 38.487 -0.152 0.000 0.966 45 N HN 0.689 nan 8.380 nan 0.000 0.448 46 T N -2.773 111.769 114.554 -0.020 0.000 3.040 46 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 46 T C 0.933 175.620 174.700 -0.021 0.000 1.058 46 T CA -0.257 61.838 62.100 -0.009 0.000 0.988 46 T CB 0.236 69.038 68.868 -0.110 0.000 0.993 46 T HN -0.050 nan 8.240 nan 0.000 0.519 47 L N 2.118 123.337 121.223 -0.006 0.000 2.473 47 L HA 0.225 4.565 4.340 -0.000 0.000 0.268 47 L C 0.639 177.541 176.870 0.054 0.000 1.215 47 L CA -0.323 54.527 54.840 0.016 0.000 0.823 47 L CB 0.335 42.409 42.059 0.025 0.000 1.099 47 L HN 0.234 nan 8.230 nan 0.000 0.483 48 D N 1.610 122.025 120.400 0.025 0.000 2.374 48 D HA 0.093 4.733 4.640 -0.000 0.000 0.240 48 D C -0.428 175.894 176.300 0.036 0.000 1.229 48 D CA -0.086 53.902 54.000 -0.019 0.000 0.895 48 D CB 0.377 41.166 40.800 -0.018 0.000 1.046 48 D HN 0.290 nan 8.370 nan 0.000 0.498 49 Y N 1.725 122.032 120.300 0.011 0.000 2.613 49 Y HA 0.637 5.187 4.550 0.000 0.000 0.359 49 Y C -0.202 175.704 175.900 0.011 0.000 1.289 49 Y CA -0.954 57.151 58.100 0.009 0.000 1.460 49 Y CB 0.386 38.850 38.460 0.006 0.000 1.622 49 Y HN 0.332 nan 8.280 nan 0.000 0.631 50 E N -0.358 120.120 120.200 0.464 0.000 2.401 50 E HA 0.387 4.737 4.350 -0.000 0.000 0.283 50 E C -1.951 174.810 176.600 0.269 0.000 1.053 50 E CA -0.780 55.776 56.400 0.259 0.000 0.842 50 E CB 1.147 30.910 29.700 0.105 0.000 1.222 50 E HN 0.651 nan 8.360 nan 0.000 0.429 51 I N 2.264 122.950 120.570 0.193 0.000 2.474 51 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 51 I C 0.278 176.438 176.117 0.072 0.000 1.048 51 I CA -0.609 60.766 61.300 0.125 0.000 1.383 51 I CB 1.061 39.126 38.000 0.109 0.000 1.412 51 I HN 0.525 nan 8.210 nan 0.000 0.531 52 V N 2.490 122.432 119.914 0.047 0.000 3.158 52 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 52 V C -0.837 175.268 176.094 0.019 0.000 1.181 52 V CA -0.808 61.510 62.300 0.031 0.000 1.054 52 V CB 1.984 33.822 31.823 0.026 0.000 1.085 52 V HN 0.817 nan 8.190 nan 0.000 0.446 53 E N 0.196 120.405 120.200 0.014 0.000 2.210 53 E HA 0.715 5.065 4.350 -0.000 0.000 0.266 53 E C -2.085 174.519 176.600 0.006 0.000 0.883 53 E CA -0.682 55.723 56.400 0.009 0.000 0.761 53 E CB 2.440 32.146 29.700 0.010 0.000 1.156 53 E HN 0.775 nan 8.360 nan 0.000 0.412 54 V N 3.642 123.558 119.914 0.002 0.000 2.789 54 V HA 0.345 4.465 4.120 -0.000 0.000 0.311 54 V C -1.082 175.012 176.094 -0.001 0.000 1.073 54 V CA -0.633 61.667 62.300 0.000 0.000 0.921 54 V CB 2.002 33.823 31.823 -0.003 0.000 1.009 54 V HN 0.839 nan 8.190 nan 0.000 0.426 55 E N 3.109 123.308 120.200 -0.001 0.000 2.146 55 E HA 0.469 4.819 4.350 -0.000 0.000 0.282 55 E C -0.134 176.464 176.600 -0.003 0.000 0.989 55 E CA -0.426 55.974 56.400 -0.001 0.000 0.799 55 E CB 1.375 31.075 29.700 -0.001 0.000 1.088 55 E HN 0.897 nan 8.360 nan 0.000 0.397 56 T N 1.305 115.857 114.554 -0.003 0.000 2.824 56 T HA 0.273 4.623 4.350 -0.000 0.000 0.277 56 T C -1.722 172.976 174.700 -0.004 0.000 0.975 56 T CA -1.410 60.687 62.100 -0.005 0.000 0.966 56 T CB 1.041 69.905 68.868 -0.005 0.000 1.054 56 T HN 0.264 nan 8.240 nan 0.000 0.533 57 P HA 0.058 nan 4.420 nan 0.000 0.218 57 P C 1.034 178.332 177.300 -0.004 0.000 1.148 57 P CA 0.890 63.988 63.100 -0.004 0.000 0.822 57 P CB -0.128 31.569 31.700 -0.005 0.000 0.784 58 L N -1.630 119.590 121.223 -0.004 0.000 2.713 58 L HA 0.173 4.513 4.340 -0.000 0.000 0.245 58 L C 1.631 178.500 176.870 -0.002 0.000 1.169 58 L CA 0.508 55.346 54.840 -0.003 0.000 0.962 58 L CB -1.385 40.672 42.059 -0.003 0.000 1.161 58 L HN 0.166 nan 8.230 nan 0.000 0.427 59 G N 0.028 108.826 108.800 -0.002 0.000 2.270 59 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.268 59 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.268 59 G C 0.466 175.365 174.900 -0.001 0.000 0.982 59 G CA 0.580 45.679 45.100 -0.001 0.000 0.628 59 G HN 0.312 nan 8.290 nan 0.000 0.544 60 V N 0.901 120.815 119.914 -0.001 0.000 2.649 60 V HA 0.633 4.753 4.120 -0.000 0.000 0.292 60 V C 0.315 176.409 176.094 -0.001 0.000 1.055 60 V CA -0.277 62.022 62.300 -0.001 0.000 1.023 60 V CB 1.060 32.883 31.823 -0.001 0.000 0.992 60 V HN 0.333 nan 8.190 nan 0.000 0.480 61 K N 4.402 124.802 120.400 0.000 0.000 2.182 61 K HA 0.634 4.954 4.320 -0.000 0.000 0.262 61 K C -0.505 176.095 176.600 0.001 0.000 0.957 61 K CA -0.410 55.877 56.287 0.001 0.000 0.842 61 K CB 1.919 34.420 32.500 0.002 0.000 1.099 61 K HN 0.787 nan 8.250 nan 0.000 0.438 62 T N 0.659 115.213 114.554 0.000 0.000 2.812 62 T HA 0.324 4.674 4.350 -0.000 0.000 0.294 62 T C -1.304 173.397 174.700 0.001 0.000 1.159 62 T CA -0.921 61.179 62.100 0.000 0.000 1.008 62 T CB 1.010 69.876 68.868 -0.002 0.000 1.289 62 T HN 0.275 nan 8.240 nan 0.000 0.514 63 K N 1.024 121.425 120.400 0.002 0.000 2.144 63 K HA 0.713 5.033 4.320 -0.000 0.000 0.270 63 K C 0.381 176.977 176.600 -0.005 0.000 1.005 63 K CA -0.466 55.823 56.287 0.004 0.000 0.932 63 K CB 1.213 33.719 32.500 0.010 0.000 1.021 63 K HN 0.837 nan 8.250 nan 0.000 0.462 64 G N -0.374 108.422 108.800 -0.006 0.000 2.749 64 G HA2 0.545 4.505 3.960 -0.000 0.000 0.300 64 G HA3 0.545 4.505 3.960 -0.000 0.000 0.300 64 G C -1.404 173.477 174.900 -0.032 0.000 1.352 64 G CA -0.535 44.550 45.100 -0.025 0.000 0.789 64 G HN 0.265 nan 8.290 nan 0.000 0.509 65 V N 0.196 120.069 119.914 -0.069 0.000 2.881 65 V HA 0.692 4.812 4.120 -0.000 0.000 0.316 65 V C -1.070 175.004 176.094 -0.033 0.000 1.070 65 V CA -0.558 61.684 62.300 -0.096 0.000 0.976 65 V CB 2.039 33.688 31.823 -0.290 0.000 1.038 65 V HN 0.718 nan 8.190 nan 0.000 0.446 66 D N 2.411 122.827 120.400 0.026 0.000 2.381 66 D HA 0.284 4.924 4.640 -0.000 0.000 0.245 66 D C -0.510 175.839 176.300 0.082 0.000 1.297 66 D CA -0.313 53.711 54.000 0.040 0.000 0.931 66 D CB 0.814 41.638 40.800 0.041 0.000 1.334 66 D HN 0.444 nan 8.370 nan 0.000 0.535 67 I N 3.474 124.088 120.570 0.074 0.000 2.455 67 I HA -0.023 4.147 4.170 -0.000 0.000 0.303 67 I C 2.050 178.209 176.117 0.069 0.000 1.180 67 I CA 0.092 61.455 61.300 0.106 0.000 1.469 67 I CB 0.209 38.262 38.000 0.088 0.000 1.480 67 I HN 0.309 nan 8.210 nan 0.000 0.669 68 T N -0.496 114.097 114.554 0.065 0.000 2.881 68 T HA -0.166 4.184 4.350 -0.000 0.000 0.270 68 T C 1.231 175.952 174.700 0.036 0.000 1.068 68 T CA 0.866 62.991 62.100 0.043 0.000 1.131 68 T CB -0.167 68.722 68.868 0.035 0.000 0.871 68 T HN 0.412 nan 8.240 nan 0.000 0.479 69 D N 1.117 121.541 120.400 0.039 0.000 2.403 69 D HA 0.061 4.701 4.640 -0.000 0.000 0.227 69 D C 1.605 177.923 176.300 0.029 0.000 0.995 69 D CA 0.300 54.315 54.000 0.024 0.000 0.928 69 D CB -0.247 40.564 40.800 0.018 0.000 0.887 69 D HN 0.443 nan 8.370 nan 0.000 0.529 70 L N 0.304 121.561 121.223 0.057 0.000 2.610 70 L HA -0.022 4.318 4.340 -0.000 0.000 0.232 70 L C 1.761 178.672 176.870 0.069 0.000 1.149 70 L CA 0.340 55.238 54.840 0.098 0.000 0.872 70 L CB -0.028 42.084 42.059 0.088 0.000 0.992 70 L HN -0.022 nan 8.230 nan 0.000 0.447 71 N N -0.367 118.353 118.700 0.034 0.000 2.432 71 N HA 0.022 4.762 4.740 -0.000 0.000 0.174 71 N C 0.246 175.757 175.510 0.001 0.000 1.037 71 N CA 0.426 53.488 53.050 0.020 0.000 0.892 71 N CB 0.257 38.753 38.487 0.015 0.000 1.049 71 N HN 0.285 nan 8.380 nan 0.000 0.442 72 N N 1.480 120.175 118.700 -0.009 0.000 3.105 72 N HA 0.289 5.029 4.740 -0.000 0.000 0.256 72 N C -0.651 174.821 175.510 -0.063 0.000 1.174 72 N CA 0.156 53.190 53.050 -0.027 0.000 1.030 72 N CB 0.990 39.467 38.487 -0.017 0.000 1.305 72 N HN 0.191 nan 8.380 nan 0.000 0.509 73 I N 0.563 121.082 120.570 -0.086 0.000 2.569 73 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 73 I C -0.736 175.296 176.117 -0.143 0.000 1.088 73 I CA -0.984 60.213 61.300 -0.170 0.000 1.047 73 I CB 2.689 40.508 38.000 -0.302 0.000 1.237 73 I HN -0.192 nan 8.210 nan 0.000 0.421 74 V N 6.892 126.716 119.914 -0.150 0.000 2.443 74 V HA 0.453 4.573 4.120 -0.000 0.000 0.293 74 V C -0.129 175.886 176.094 -0.131 0.000 1.021 74 V CA -0.395 61.839 62.300 -0.110 0.000 0.848 74 V CB 2.103 33.881 31.823 -0.074 0.000 0.998 74 V HN 0.471 nan 8.190 nan 0.000 0.424 75 I N 5.882 126.381 120.570 -0.117 0.000 2.315 75 I HA 0.445 4.614 4.170 -0.000 0.000 0.291 75 I C -0.361 175.718 176.117 -0.063 0.000 1.006 75 I CA -0.318 60.918 61.300 -0.108 0.000 1.265 75 I CB 1.452 39.395 38.000 -0.095 0.000 1.387 75 I HN 0.426 nan 8.210 nan 0.000 0.475 76 I N 6.318 126.854 120.570 -0.056 0.000 2.312 76 I HA 0.195 4.364 4.170 -0.000 0.000 0.290 76 I C -0.041 176.060 176.117 -0.026 0.000 1.008 76 I CA -0.433 60.841 61.300 -0.043 0.000 1.226 76 I CB 1.131 39.101 38.000 -0.050 0.000 1.371 76 I HN 0.521 nan 8.210 nan 0.000 0.468 77 N N 7.610 126.301 118.700 -0.014 0.000 2.426 77 N HA 0.253 4.993 4.740 -0.000 0.000 0.257 77 N C 0.397 175.911 175.510 0.005 0.000 1.002 77 N CA -0.524 52.530 53.050 0.007 0.000 0.942 77 N CB 1.093 39.594 38.487 0.023 0.000 1.112 77 N HN 0.617 nan 8.380 nan 0.000 0.499 78 I N 1.798 122.373 120.570 0.008 0.000 3.749 78 I HA 0.187 4.357 4.170 -0.000 0.000 0.314 78 I C 0.296 176.427 176.117 0.022 0.000 1.278 78 I CA -0.343 60.954 61.300 -0.004 0.000 1.158 78 I CB -0.484 37.512 38.000 -0.007 0.000 1.018 78 I HN 0.396 nan 8.210 nan 0.000 0.435 79 L N -0.681 120.569 121.223 0.045 0.000 7.336 79 L HA -0.384 3.956 4.340 -0.000 0.000 0.172 79 L C 0.969 177.897 176.870 0.098 0.000 1.169 79 L CA 0.606 55.484 54.840 0.064 0.000 1.369 79 L CB -0.978 41.111 42.059 0.049 0.000 2.701 79 L HN 0.511 nan 8.230 nan 0.000 1.115 80 R N -1.566 118.993 120.500 0.097 0.000 4.026 80 R HA -0.256 4.084 4.340 -0.000 0.000 0.338 80 R C 0.839 177.375 176.300 0.394 0.000 0.241 80 R CA 1.654 57.860 56.100 0.177 0.000 1.115 80 R CB -1.895 28.495 30.300 0.149 0.000 1.047 80 R HN 1.268 nan 8.270 nan 0.000 0.539 81 A N 0.823 123.860 122.820 0.362 0.000 2.235 81 A HA 0.337 4.657 4.320 -0.000 0.000 0.208 81 A C 1.840 179.547 177.584 0.205 0.000 1.172 81 A CA 1.644 53.862 52.037 0.301 0.000 0.786 81 A CB -0.336 18.778 19.000 0.190 0.000 0.804 81 A HN 0.730 nan 8.150 nan 0.000 0.479 82 A N -0.628 122.298 122.820 0.177 0.000 2.206 82 A HA 0.228 4.548 4.320 -0.000 0.000 0.211 82 A C 1.912 179.568 177.584 0.119 0.000 1.158 82 A CA 1.058 53.166 52.037 0.118 0.000 0.761 82 A CB -0.420 18.631 19.000 0.086 0.000 0.801 82 A HN 0.271 nan 8.150 nan 0.000 0.473 83 V N 0.756 120.775 119.914 0.173 0.000 2.244 83 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 83 V C -0.072 176.096 176.094 0.123 0.000 1.042 83 V CA 2.472 64.865 62.300 0.156 0.000 1.006 83 V CB -1.412 30.538 31.823 0.213 0.000 0.641 83 V HN 0.355 nan 8.190 nan 0.000 0.446 84 P HA -0.172 nan 4.420 nan 0.000 0.216 84 P C 1.877 179.203 177.300 0.043 0.000 1.150 84 P CA 1.299 64.442 63.100 0.072 0.000 0.843 84 P CB -0.051 31.673 31.700 0.040 0.000 0.787 85 L N -0.639 120.610 121.223 0.044 0.000 2.017 85 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 85 L C 2.170 179.063 176.870 0.038 0.000 1.073 85 L CA 1.797 56.657 54.840 0.032 0.000 0.745 85 L CB -1.107 40.974 42.059 0.037 0.000 0.894 85 L HN -0.203 nan 8.230 nan 0.000 0.432 86 V N -0.267 119.674 119.914 0.046 0.000 2.594 86 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 86 V C 2.529 178.648 176.094 0.043 0.000 1.069 86 V CA 1.785 64.109 62.300 0.040 0.000 1.082 86 V CB -0.627 31.219 31.823 0.039 0.000 0.680 86 V HN 0.578 nan 8.190 nan 0.000 0.469 87 E N 0.450 120.677 120.200 0.045 0.000 2.051 87 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 87 E C 2.308 178.927 176.600 0.032 0.000 0.991 87 E CA 1.411 57.835 56.400 0.040 0.000 0.799 87 E CB -0.416 29.309 29.700 0.043 0.000 0.748 87 E HN 0.571 nan 8.360 nan 0.000 0.449 88 G N 0.850 109.666 108.800 0.026 0.000 2.408 88 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 88 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 88 G C 1.556 176.474 174.900 0.029 0.000 1.150 88 G CA 0.444 45.553 45.100 0.016 0.000 0.776 88 G HN 0.192 nan 8.290 nan 0.000 0.542 89 L N -0.153 121.104 121.223 0.057 0.000 2.201 89 L HA 0.075 4.415 4.340 -0.000 0.000 0.212 89 L C 2.729 179.712 176.870 0.188 0.000 1.105 89 L CA 0.360 55.274 54.840 0.124 0.000 0.775 89 L CB -0.192 41.924 42.059 0.095 0.000 0.913 89 L HN 0.183 nan 8.230 nan 0.000 0.440 90 L N -0.733 120.553 121.223 0.105 0.000 2.240 90 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 90 L C 2.429 179.339 176.870 0.066 0.000 1.106 90 L CA 0.595 55.496 54.840 0.101 0.000 0.793 90 L CB -0.305 41.788 42.059 0.057 0.000 0.927 90 L HN 0.156 nan 8.230 nan 0.000 0.446 91 K N 0.199 120.613 120.400 0.025 0.000 2.217 91 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 91 K C 1.912 178.465 176.600 -0.079 0.000 1.051 91 K CA 1.159 57.435 56.287 -0.019 0.000 0.952 91 K CB -0.197 32.289 32.500 -0.024 0.000 0.736 91 K HN 0.215 nan 8.250 nan 0.000 0.453 92 A N -0.196 122.550 122.820 -0.123 0.000 2.178 92 A HA 0.131 4.451 4.320 -0.000 0.000 0.211 92 A C 0.198 177.346 177.584 -0.728 0.000 1.157 92 A CA 0.229 52.038 52.037 -0.380 0.000 0.780 92 A CB -0.027 18.722 19.000 -0.417 0.000 0.828 92 A HN 0.152 nan 8.150 nan 0.000 0.476 93 F N -1.107 118.809 119.950 -0.056 0.000 2.769 93 F HA 0.334 4.861 4.527 -0.000 0.000 0.358 93 F C -2.117 173.655 175.800 -0.046 0.000 1.285 93 F CA -1.690 56.273 58.000 -0.063 0.000 1.199 93 F CB 1.549 40.495 39.000 -0.090 0.000 1.558 93 F HN -0.015 nan 8.300 nan 0.000 0.583 94 P HA -0.170 nan 4.420 nan 0.000 0.217 94 P C 0.721 178.048 177.300 0.045 0.000 1.148 94 P CA 1.567 64.687 63.100 0.034 0.000 0.828 94 P CB 0.192 31.893 31.700 0.001 0.000 0.783 95 K N -1.171 119.267 120.400 0.062 0.000 2.410 95 K HA 0.348 4.668 4.320 -0.000 0.000 0.200 95 K C 0.480 177.104 176.600 0.041 0.000 1.023 95 K CA -0.353 55.961 56.287 0.044 0.000 1.149 95 K CB 0.359 32.882 32.500 0.038 0.000 0.859 95 K HN 0.050 nan 8.250 nan 0.000 0.514 96 A N 1.610 124.466 122.820 0.059 0.000 2.331 96 A HA 0.358 4.678 4.320 -0.000 0.000 0.283 96 A C -0.155 177.427 177.584 -0.003 0.000 1.142 96 A CA -0.468 51.575 52.037 0.011 0.000 0.812 96 A CB 0.421 19.424 19.000 0.004 0.000 1.074 96 A HN 0.232 nan 8.150 nan 0.000 0.497 97 R N 0.317 120.802 120.500 -0.026 0.000 2.543 97 R HA 0.493 4.833 4.340 -0.000 0.000 0.268 97 R C -0.090 176.192 176.300 -0.028 0.000 1.067 97 R CA -0.352 55.735 56.100 -0.021 0.000 1.142 97 R CB 0.814 31.099 30.300 -0.025 0.000 1.110 97 R HN 0.862 nan 8.270 nan 0.000 0.549 98 Q N -0.007 119.781 119.800 -0.018 0.000 2.375 98 Q HA 0.576 4.916 4.340 -0.000 0.000 0.271 98 Q C -1.316 174.672 176.000 -0.020 0.000 1.074 98 Q CA -0.775 55.017 55.803 -0.018 0.000 0.808 98 Q CB 2.323 31.061 28.738 -0.001 0.000 1.327 98 Q HN 0.771 nan 8.270 nan 0.000 0.441 99 G N 0.908 109.691 108.800 -0.029 0.000 2.563 99 G HA2 0.668 4.628 3.960 -0.000 0.000 0.302 99 G HA3 0.668 4.628 3.960 -0.000 0.000 0.302 99 G C -1.244 173.637 174.900 -0.032 0.000 1.301 99 G CA -0.307 44.768 45.100 -0.041 0.000 0.965 99 G HN 0.823 nan 8.290 nan 0.000 0.480 100 V N -1.098 118.791 119.914 -0.040 0.000 3.078 100 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 100 V C -0.492 175.557 176.094 -0.076 0.000 1.138 100 V CA -1.192 61.101 62.300 -0.011 0.000 1.007 100 V CB 1.665 33.539 31.823 0.085 0.000 1.045 100 V HN 1.182 nan 8.190 nan 0.000 0.432 101 I N 0.052 120.584 120.570 -0.063 0.000 2.692 101 I HA 0.908 5.078 4.170 -0.000 0.000 0.293 101 I C 0.006 176.014 176.117 -0.181 0.000 1.200 101 I CA -0.743 60.467 61.300 -0.150 0.000 1.036 101 I CB 2.052 39.947 38.000 -0.176 0.000 1.258 101 I HN 0.935 nan 8.210 nan 0.000 0.421 102 G N 3.497 112.064 108.800 -0.388 0.000 2.367 102 G HA2 0.802 4.762 3.960 -0.000 0.000 0.314 102 G HA3 0.802 4.762 3.960 -0.000 0.000 0.314 102 G C -0.945 173.245 174.900 -1.184 0.000 1.130 102 G CA -0.565 44.010 45.100 -0.874 0.000 0.864 102 G HN 1.142 nan 8.290 nan 0.000 0.486 103 A N 0.955 123.345 122.820 -0.717 0.000 2.517 103 A HA 0.787 5.107 4.320 -0.000 0.000 0.297 103 A C -0.530 177.111 177.584 0.095 0.000 1.050 103 A CA -0.548 51.303 52.037 -0.310 0.000 0.694 103 A CB 1.695 20.596 19.000 -0.165 0.000 1.277 103 A HN 0.910 nan 8.150 nan 0.000 0.400 104 S N 1.302 117.126 115.700 0.207 0.000 2.594 104 S HA 0.534 5.004 4.470 -0.000 0.000 0.296 104 S C -0.076 174.640 174.600 0.194 0.000 1.124 104 S CA -0.795 57.547 58.200 0.237 0.000 1.011 104 S CB 1.311 64.689 63.200 0.296 0.000 1.016 104 S HN 0.889 nan 8.310 nan 0.000 0.485 105 R N 1.042 121.622 120.500 0.133 0.000 2.641 105 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 105 R C -0.485 175.884 176.300 0.115 0.000 1.074 105 R CA -0.674 55.494 56.100 0.113 0.000 1.133 105 R CB 0.003 30.351 30.300 0.081 0.000 1.029 105 R HN 0.300 nan 8.270 nan 0.000 0.488 106 V N 1.583 121.557 119.914 0.100 0.000 2.599 106 V HA -0.066 4.054 4.120 -0.000 0.000 0.300 106 V C 0.708 176.839 176.094 0.062 0.000 1.034 106 V CA 0.390 62.737 62.300 0.078 0.000 1.115 106 V CB 0.518 32.375 31.823 0.056 0.000 0.934 106 V HN 0.816 nan 8.190 nan 0.000 0.485 107 E N 4.399 124.631 120.200 0.054 0.000 2.001 107 E HA 0.370 4.720 4.350 -0.000 0.000 0.279 107 E C -1.125 175.494 176.600 0.032 0.000 1.045 107 E CA -0.386 56.040 56.400 0.044 0.000 0.833 107 E CB 1.118 30.843 29.700 0.042 0.000 1.077 107 E HN 0.525 nan 8.360 nan 0.000 0.397 108 V N 4.890 124.823 119.914 0.031 0.000 2.370 108 V HA 0.029 4.149 4.120 -0.000 0.000 0.279 108 V C -0.059 176.049 176.094 0.022 0.000 1.029 108 V CA -0.821 61.494 62.300 0.024 0.000 0.870 108 V CB 1.390 33.228 31.823 0.025 0.000 0.984 108 V HN 0.793 nan 8.190 nan 0.000 0.451 109 D N 4.305 124.716 120.400 0.018 0.000 2.923 109 D HA 0.312 4.952 4.640 -0.000 0.000 0.220 109 D C 0.338 176.648 176.300 0.017 0.000 1.099 109 D CA 2.317 56.327 54.000 0.016 0.000 0.807 109 D CB 0.109 40.916 40.800 0.012 0.000 1.155 109 D HN 1.080 nan 8.370 nan 0.000 0.524 110 G N 2.928 111.739 108.800 0.018 0.000 2.351 110 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.472 110 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.472 110 G C 0.332 175.246 174.900 0.023 0.000 1.570 110 G CA -0.416 44.695 45.100 0.018 0.000 0.921 110 G HN 0.408 nan 8.290 nan 0.000 0.674 111 K N -0.181 120.232 120.400 0.022 0.000 2.167 111 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 111 K C 1.291 177.912 176.600 0.034 0.000 1.052 111 K CA 0.986 57.289 56.287 0.027 0.000 0.956 111 K CB 0.247 32.759 32.500 0.020 0.000 0.735 111 K HN 0.649 nan 8.250 nan 0.000 0.451 112 E N 0.857 121.073 120.200 0.027 0.000 2.392 112 E HA 0.101 4.451 4.350 -0.000 0.000 0.256 112 E C -1.118 175.503 176.600 0.036 0.000 1.145 112 E CA -0.364 56.054 56.400 0.030 0.000 0.929 112 E CB 0.864 30.575 29.700 0.019 0.000 0.998 112 E HN -0.224 nan 8.360 nan 0.000 0.442 113 V N 3.865 123.802 119.914 0.039 0.000 2.588 113 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 113 V C -2.184 173.926 176.094 0.027 0.000 1.042 113 V CA -1.573 60.751 62.300 0.040 0.000 0.877 113 V CB 1.377 33.234 31.823 0.056 0.000 0.996 113 V HN 0.787 nan 8.190 nan 0.000 0.425 114 P HA 0.418 nan 4.420 nan 0.000 0.276 114 P C 0.251 177.570 177.300 0.032 0.000 1.261 114 P CA -0.519 62.594 63.100 0.022 0.000 0.800 114 P CB 1.016 32.735 31.700 0.031 0.000 1.066 115 K N -0.307 120.110 120.400 0.028 0.000 2.354 115 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 115 K C -0.428 176.283 176.600 0.184 0.000 1.045 115 K CA 0.555 56.893 56.287 0.085 0.000 1.026 115 K CB 0.214 32.664 32.500 -0.084 0.000 0.866 115 K HN 0.409 nan 8.250 nan 0.000 0.530 116 D N 1.233 121.709 120.400 0.126 0.000 2.432 116 D HA 0.246 4.886 4.640 -0.000 0.000 0.265 116 D C -0.841 175.507 176.300 0.079 0.000 1.160 116 D CA -0.004 54.066 54.000 0.116 0.000 0.911 116 D CB 0.725 41.591 40.800 0.109 0.000 1.052 116 D HN -0.056 nan 8.370 nan 0.000 0.508 117 M N 0.326 119.972 119.600 0.076 0.000 2.578 117 M HA 0.414 4.894 4.480 -0.000 0.000 0.321 117 M C -0.131 176.208 176.300 0.064 0.000 1.182 117 M CA -1.097 54.241 55.300 0.064 0.000 0.965 117 M CB 1.724 34.362 32.600 0.063 0.000 1.694 117 M HN -0.040 nan 8.290 nan 0.000 0.461 118 D N 0.709 121.146 120.400 0.061 0.000 2.329 118 D HA 0.546 5.186 4.640 -0.000 0.000 0.246 118 D C -1.482 174.868 176.300 0.084 0.000 1.111 118 D CA -0.219 53.821 54.000 0.066 0.000 0.941 118 D CB 1.311 42.145 40.800 0.058 0.000 1.169 118 D HN 0.332 nan 8.370 nan 0.000 0.441 119 V N 2.915 122.887 119.914 0.097 0.000 2.656 119 V HA 0.197 4.317 4.120 -0.000 0.000 0.307 119 V C -0.988 175.219 176.094 0.188 0.000 1.051 119 V CA -0.968 61.406 62.300 0.123 0.000 0.893 119 V CB 1.567 33.438 31.823 0.080 0.000 0.999 119 V HN 0.489 nan 8.190 nan 0.000 0.426 120 Y N 5.364 125.703 120.300 0.065 0.000 2.341 120 Y HA 0.570 5.120 4.550 -0.000 0.000 0.340 120 Y C -0.075 175.863 175.900 0.064 0.000 0.997 120 Y CA -1.516 56.634 58.100 0.083 0.000 1.149 120 Y CB 1.025 39.561 38.460 0.127 0.000 1.171 120 Y HN 0.547 nan 8.280 nan 0.000 0.494 121 I N 9.280 129.786 120.570 -0.107 0.000 2.276 121 I HA 0.023 4.193 4.170 -0.000 0.000 0.290 121 I C 0.015 175.775 176.117 -0.594 0.000 1.109 121 I CA -0.338 60.745 61.300 -0.362 0.000 1.229 121 I CB 0.131 38.030 38.000 -0.168 0.000 1.452 121 I HN 0.743 nan 8.210 nan 0.000 0.497 122 Y N 5.231 125.087 120.300 -0.740 0.000 2.337 122 Y HA 0.029 4.579 4.550 0.000 0.000 0.293 122 Y C 0.384 176.200 175.900 -0.139 0.000 1.123 122 Y CA 0.166 57.865 58.100 -0.668 0.000 1.201 122 Y CB -0.549 37.546 38.460 -0.608 0.000 1.011 122 Y HN 0.371 nan 8.280 nan 0.000 0.545 123 Y N 1.758 121.835 120.300 -0.372 0.000 2.409 123 Y HA 0.579 5.129 4.550 0.000 0.000 0.343 123 Y C -0.998 174.783 175.900 -0.198 0.000 0.973 123 Y CA -2.646 55.365 58.100 -0.148 0.000 1.064 123 Y CB 1.589 40.029 38.460 -0.034 0.000 1.207 123 Y HN 0.009 nan 8.280 nan 0.000 0.452 124 K N 5.114 125.083 120.400 -0.718 0.000 2.652 124 K HA 0.417 4.737 4.320 -0.000 0.000 0.249 124 K C -1.992 174.229 176.600 -0.632 0.000 0.986 124 K CA -0.745 55.211 56.287 -0.552 0.000 0.867 124 K CB 0.869 33.196 32.500 -0.287 0.000 1.201 124 K HN 0.473 nan 8.250 nan 0.000 0.450 125 K N 5.106 125.171 120.400 -0.558 0.000 2.640 125 K HA 0.497 4.817 4.320 -0.000 0.000 0.245 125 K C -1.502 174.985 176.600 -0.187 0.000 0.962 125 K CA -0.315 55.759 56.287 -0.355 0.000 0.896 125 K CB 0.823 33.126 32.500 -0.328 0.000 1.147 125 K HN 0.531 nan 8.250 nan 0.000 0.445 126 I N 4.702 125.189 120.570 -0.138 0.000 2.582 126 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 126 I C -1.984 174.094 176.117 -0.066 0.000 1.066 126 I CA -2.331 58.913 61.300 -0.094 0.000 1.053 126 I CB 2.087 40.031 38.000 -0.093 0.000 1.241 126 I HN 0.428 nan 8.210 nan 0.000 0.421 127 P HA 0.100 nan 4.420 nan 0.000 0.272 127 P C -1.037 176.240 177.300 -0.038 0.000 1.230 127 P CA -0.356 62.721 63.100 -0.039 0.000 0.788 127 P CB 0.405 32.085 31.700 -0.034 0.000 0.949 128 D N 1.286 121.668 120.400 -0.031 0.000 2.450 128 D HA 0.043 4.683 4.640 -0.000 0.000 0.247 128 D C 0.257 176.540 176.300 -0.029 0.000 1.162 128 D CA 0.548 54.531 54.000 -0.029 0.000 0.879 128 D CB 0.365 41.151 40.800 -0.022 0.000 1.163 128 D HN 0.240 nan 8.370 nan 0.000 0.472 129 I N 3.620 124.172 120.570 -0.029 0.000 2.269 129 I HA 0.069 4.239 4.170 -0.000 0.000 0.293 129 I C 0.836 176.939 176.117 -0.022 0.000 1.106 129 I CA -0.400 60.883 61.300 -0.028 0.000 1.248 129 I CB 0.219 38.201 38.000 -0.029 0.000 1.444 129 I HN -0.013 nan 8.210 nan 0.000 0.497 130 R N 4.961 125.448 120.500 -0.021 0.000 2.483 130 R HA 0.153 4.493 4.340 -0.000 0.000 0.329 130 R C 0.507 176.798 176.300 -0.016 0.000 0.961 130 R CA -0.306 55.784 56.100 -0.017 0.000 1.041 130 R CB 0.250 30.541 30.300 -0.015 0.000 0.930 130 R HN 0.696 nan 8.270 nan 0.000 0.413 131 A N 3.848 126.658 122.820 -0.017 0.000 2.566 131 A HA -0.027 4.293 4.320 -0.000 0.000 0.245 131 A C 0.577 178.151 177.584 -0.017 0.000 1.056 131 A CA 0.291 52.317 52.037 -0.018 0.000 0.757 131 A CB -0.061 18.928 19.000 -0.019 0.000 0.979 131 A HN 0.973 nan 8.150 nan 0.000 0.508 132 K N 0.215 120.604 120.400 -0.019 0.000 3.495 132 K HA -0.229 4.091 4.320 -0.000 0.000 0.315 132 K C 0.609 177.203 176.600 -0.009 0.000 1.301 132 K CA 1.223 57.500 56.287 -0.017 0.000 0.985 132 K CB -1.997 30.491 32.500 -0.020 0.000 1.244 132 K HN 0.493 nan 8.250 nan 0.000 0.433 133 V N -0.127 119.782 119.914 -0.008 0.000 3.090 133 V HA 0.038 4.158 4.120 -0.000 0.000 0.237 133 V C 0.831 176.922 176.094 -0.006 0.000 1.209 133 V CA 0.509 62.805 62.300 -0.006 0.000 1.209 133 V CB 0.273 32.091 31.823 -0.008 0.000 0.971 133 V HN 0.177 nan 8.190 nan 0.000 0.477 134 D N 1.676 122.069 120.400 -0.011 0.000 2.344 134 D HA 0.235 4.875 4.640 -0.000 0.000 0.244 134 D C -0.367 175.929 176.300 -0.006 0.000 1.134 134 D CA 0.234 54.223 54.000 -0.018 0.000 0.930 134 D CB 0.448 41.233 40.800 -0.026 0.000 1.175 134 D HN 0.266 nan 8.370 nan 0.000 0.437 135 N N 0.549 119.235 118.700 -0.023 0.000 2.483 135 N HA 0.216 4.956 4.740 -0.000 0.000 0.267 135 N C -0.919 174.572 175.510 -0.032 0.000 0.998 135 N CA -0.432 52.626 53.050 0.014 0.000 0.918 135 N CB 2.188 40.675 38.487 -0.001 0.000 1.215 135 N HN 0.048 nan 8.380 nan 0.000 0.500 136 V N 3.709 123.637 119.914 0.024 0.000 2.465 136 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 136 V C 0.410 176.513 176.094 0.016 0.000 1.045 136 V CA -0.340 61.952 62.300 -0.013 0.000 0.938 136 V CB 1.128 32.949 31.823 -0.005 0.000 0.986 136 V HN 0.501 nan 8.190 nan 0.000 0.467 137 I N 6.050 126.573 120.570 -0.078 0.000 2.410 137 I HA 0.469 4.639 4.170 -0.000 0.000 0.286 137 I C -0.598 175.485 176.117 -0.057 0.000 1.009 137 I CA -0.314 60.938 61.300 -0.080 0.000 1.111 137 I CB 1.723 39.564 38.000 -0.266 0.000 1.262 137 I HN 0.421 nan 8.210 nan 0.000 0.443 138 I N 5.746 126.308 120.570 -0.012 0.000 2.321 138 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 138 I C 0.414 176.533 176.117 0.003 0.000 0.998 138 I CA -0.372 60.920 61.300 -0.015 0.000 1.227 138 I CB 1.582 39.572 38.000 -0.016 0.000 1.368 138 I HN 0.583 nan 8.210 nan 0.000 0.466 139 A N 4.723 127.544 122.820 0.001 0.000 2.301 139 A HA 0.644 4.964 4.320 -0.000 0.000 0.312 139 A C -0.800 176.802 177.584 0.031 0.000 1.182 139 A CA -0.252 51.797 52.037 0.019 0.000 0.826 139 A CB 0.798 19.809 19.000 0.018 0.000 1.134 139 A HN 0.720 nan 8.150 nan 0.000 0.501 140 D N 2.693 123.119 120.400 0.043 0.000 2.419 140 D HA 0.372 5.012 4.640 -0.000 0.000 0.219 140 D C -2.329 174.007 176.300 0.059 0.000 1.349 140 D CA -1.055 52.974 54.000 0.049 0.000 0.964 140 D CB 1.640 42.462 40.800 0.038 0.000 1.463 140 D HN 0.088 nan 8.370 nan 0.000 0.573 141 P HA -0.147 nan 4.420 nan 0.000 0.219 141 P C -0.004 177.340 177.300 0.073 0.000 1.161 141 P CA 1.674 64.819 63.100 0.075 0.000 0.909 141 P CB 0.158 31.918 31.700 0.099 0.000 0.793 142 M N -1.772 117.869 119.600 0.067 0.000 2.324 142 M HA 0.318 4.798 4.480 -0.000 0.000 0.288 142 M C -0.846 175.483 176.300 0.049 0.000 1.097 142 M CA -0.394 54.943 55.300 0.061 0.000 0.928 142 M CB 2.892 35.529 32.600 0.062 0.000 1.648 142 M HN -0.303 nan 8.290 nan 0.000 0.460 143 I N 2.244 122.845 120.570 0.052 0.000 2.361 143 I HA 0.349 4.519 4.170 -0.000 0.000 0.282 143 I C 0.793 176.944 176.117 0.057 0.000 1.075 143 I CA -0.175 61.152 61.300 0.046 0.000 1.205 143 I CB 1.058 39.083 38.000 0.040 0.000 1.406 143 I HN 0.913 nan 8.210 nan 0.000 0.481 144 A N 4.169 127.023 122.820 0.058 0.000 1.864 144 A HA -0.054 4.266 4.320 -0.000 0.000 0.213 144 A C 2.102 179.771 177.584 0.142 0.000 1.266 144 A CA 1.695 53.782 52.037 0.083 0.000 0.612 144 A CB -0.459 18.569 19.000 0.046 0.000 0.940 144 A HN 0.599 nan 8.150 nan 0.000 0.463 145 T N -4.910 109.724 114.554 0.132 0.000 3.014 145 T HA 0.455 4.805 4.350 -0.000 0.000 0.250 145 T C 1.016 175.786 174.700 0.116 0.000 1.060 145 T CA 1.216 63.445 62.100 0.215 0.000 1.040 145 T CB 0.295 69.271 68.868 0.180 0.000 0.971 145 T HN 1.881 nan 8.240 nan 0.000 0.497 146 A N 0.680 123.534 122.820 0.057 0.000 2.861 146 A HA -0.227 4.093 4.320 -0.000 0.000 0.261 146 A C 1.764 179.364 177.584 0.026 0.000 1.351 146 A CA 1.204 53.251 52.037 0.016 0.000 0.904 146 A CB -2.618 16.359 19.000 -0.038 0.000 1.076 146 A HN 0.594 nan 8.150 nan 0.000 0.729 147 S N -0.971 114.759 115.700 0.051 0.000 2.368 147 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 147 S C 1.953 176.579 174.600 0.043 0.000 1.029 147 S CA 1.945 60.178 58.200 0.055 0.000 0.988 147 S CB -0.330 62.912 63.200 0.069 0.000 0.838 147 S HN 0.851 nan 8.310 nan 0.000 0.462 148 T N 2.630 117.205 114.554 0.035 0.000 2.737 148 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 148 T C 1.892 176.598 174.700 0.009 0.000 1.038 148 T CA 0.952 63.066 62.100 0.022 0.000 1.144 148 T CB -0.258 68.620 68.868 0.017 0.000 0.866 148 T HN 0.171 nan 8.240 nan 0.000 0.434 149 M N 0.961 120.566 119.600 0.009 0.000 2.106 149 M HA -0.026 4.454 4.480 -0.000 0.000 0.259 149 M C 2.281 178.578 176.300 -0.004 0.000 1.068 149 M CA 1.406 56.703 55.300 -0.004 0.000 1.100 149 M CB -1.381 31.218 32.600 -0.002 0.000 1.351 149 M HN 0.264 nan 8.290 nan 0.000 0.404 150 L N -0.713 120.525 121.223 0.025 0.000 1.994 150 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 150 L C 2.542 179.443 176.870 0.051 0.000 1.071 150 L CA 1.305 56.184 54.840 0.065 0.000 0.745 150 L CB -0.792 41.313 42.059 0.076 0.000 0.892 150 L HN 0.202 nan 8.230 nan 0.000 0.431 151 K N 0.200 120.622 120.400 0.037 0.000 2.044 151 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 151 K C 1.797 178.399 176.600 0.003 0.000 1.049 151 K CA 1.639 57.944 56.287 0.030 0.000 0.927 151 K CB -0.529 31.988 32.500 0.030 0.000 0.713 151 K HN 0.085 nan 8.250 nan 0.000 0.443 152 V N 0.954 120.855 119.914 -0.020 0.000 2.261 152 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 152 V C 2.333 178.389 176.094 -0.064 0.000 1.047 152 V CA 1.865 64.137 62.300 -0.046 0.000 1.015 152 V CB -0.509 31.281 31.823 -0.054 0.000 0.642 152 V HN 0.271 nan 8.190 nan 0.000 0.446 153 L N 0.016 121.182 121.223 -0.096 0.000 2.081 153 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 153 L C 2.650 179.424 176.870 -0.160 0.000 1.080 153 L CA 2.081 56.796 54.840 -0.208 0.000 0.754 153 L CB -0.651 41.175 42.059 -0.389 0.000 0.893 153 L HN 0.469 nan 8.230 nan 0.000 0.433 154 E N -0.097 120.086 120.200 -0.028 0.000 2.118 154 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 154 E C 2.027 178.637 176.600 0.018 0.000 0.992 154 E CA 1.118 57.550 56.400 0.054 0.000 0.804 154 E CB 0.187 29.938 29.700 0.084 0.000 0.741 154 E HN 0.430 nan 8.360 nan 0.000 0.458 155 E N -0.004 120.189 120.200 -0.012 0.000 2.046 155 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 155 E C 2.303 178.886 176.600 -0.029 0.000 0.982 155 E CA 0.853 57.242 56.400 -0.019 0.000 0.800 155 E CB -0.156 29.524 29.700 -0.034 0.000 0.756 155 E HN 0.172 nan 8.360 nan 0.000 0.449 156 V N 1.261 121.146 119.914 -0.048 0.000 2.332 156 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 156 V C 2.647 178.723 176.094 -0.029 0.000 1.055 156 V CA 1.351 63.623 62.300 -0.046 0.000 1.038 156 V CB -0.727 31.058 31.823 -0.063 0.000 0.651 156 V HN 0.042 nan 8.190 nan 0.000 0.450 157 V N -0.020 119.875 119.914 -0.033 0.000 2.282 157 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 157 V C 2.473 178.578 176.094 0.018 0.000 1.057 157 V CA 2.319 64.629 62.300 0.017 0.000 1.032 157 V CB -0.803 31.064 31.823 0.073 0.000 0.645 157 V HN 0.557 nan 8.190 nan 0.000 0.447 158 K N 0.225 120.635 120.400 0.017 0.000 2.160 158 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 158 K C 2.168 178.765 176.600 -0.005 0.000 1.047 158 K CA 1.422 57.715 56.287 0.010 0.000 0.930 158 K CB -0.413 32.093 32.500 0.010 0.000 0.720 158 K HN 0.518 nan 8.250 nan 0.000 0.450 159 A N 1.671 124.484 122.820 -0.011 0.000 2.067 159 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 159 A C 0.736 178.308 177.584 -0.019 0.000 1.158 159 A CA 1.002 53.029 52.037 -0.017 0.000 0.661 159 A CB -0.481 18.507 19.000 -0.020 0.000 0.801 159 A HN 0.553 nan 8.150 nan 0.000 0.452 160 N N -1.713 116.974 118.700 -0.022 0.000 2.726 160 N HA -0.096 4.644 4.740 -0.000 0.000 0.253 160 N C -2.622 172.870 175.510 -0.031 0.000 1.059 160 N CA 0.699 53.726 53.050 -0.038 0.000 0.701 160 N CB -1.357 37.105 38.487 -0.040 0.000 0.899 160 N HN 0.249 nan 8.380 nan 0.000 0.548 161 P HA -0.009 nan 4.420 nan 0.000 0.278 161 P C 0.852 178.151 177.300 -0.000 0.000 1.270 161 P CA -0.198 62.902 63.100 0.000 0.000 0.800 161 P CB 0.504 32.219 31.700 0.025 0.000 1.142 162 K N 0.164 120.575 120.400 0.018 0.000 2.334 162 K HA 0.120 4.440 4.320 -0.000 0.000 0.195 162 K C 0.325 176.962 176.600 0.062 0.000 1.045 162 K CA 0.682 56.982 56.287 0.023 0.000 1.004 162 K CB 0.508 33.019 32.500 0.020 0.000 0.837 162 K HN 0.301 nan 8.250 nan 0.000 0.510 163 R N -0.137 120.418 120.500 0.092 0.000 2.728 163 R HA 0.343 4.683 4.340 -0.000 0.000 0.259 163 R C -1.775 174.613 176.300 0.145 0.000 1.057 163 R CA -0.456 55.729 56.100 0.141 0.000 0.908 163 R CB 1.044 31.429 30.300 0.142 0.000 1.259 163 R HN -0.019 nan 8.270 nan 0.000 0.472 164 I N 3.307 123.952 120.570 0.126 0.000 2.545 164 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 164 I C -1.275 174.860 176.117 0.031 0.000 1.040 164 I CA -0.851 60.512 61.300 0.106 0.000 1.068 164 I CB 1.910 39.954 38.000 0.074 0.000 1.251 164 I HN 0.524 nan 8.210 nan 0.000 0.424 165 Y N 5.505 125.816 120.300 0.019 0.000 2.499 165 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 165 Y C -0.289 175.616 175.900 0.008 0.000 0.987 165 Y CA -0.748 57.371 58.100 0.032 0.000 1.044 165 Y CB 2.195 40.589 38.460 -0.110 0.000 1.245 165 Y HN 0.289 nan 8.280 nan 0.000 0.461 166 I N 3.222 123.927 120.570 0.225 0.000 2.447 166 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 166 I C -1.247 174.985 176.117 0.192 0.000 1.023 166 I CA -0.904 60.482 61.300 0.142 0.000 1.083 166 I CB 1.639 39.689 38.000 0.085 0.000 1.245 166 I HN 0.226 nan 8.210 nan 0.000 0.434 167 V N 4.959 124.950 119.914 0.129 0.000 2.555 167 V HA 0.760 4.880 4.120 -0.000 0.000 0.302 167 V C -0.167 175.992 176.094 0.108 0.000 1.038 167 V CA -0.379 62.004 62.300 0.138 0.000 0.887 167 V CB 1.821 33.686 31.823 0.071 0.000 0.991 167 V HN 0.897 nan 8.190 nan 0.000 0.434 168 S N 3.526 119.299 115.700 0.121 0.000 2.588 168 S HA 0.621 5.091 4.470 -0.000 0.000 0.269 168 S C -0.064 174.591 174.600 0.092 0.000 1.157 168 S CA -0.785 57.470 58.200 0.092 0.000 0.824 168 S CB 1.611 64.861 63.200 0.084 0.000 1.126 168 S HN 0.238 nan 8.310 nan 0.000 0.464 169 I N 0.722 121.335 120.570 0.072 0.000 2.405 169 I HA 0.334 4.504 4.170 -0.000 0.000 0.236 169 I C 0.786 176.943 176.117 0.066 0.000 1.071 169 I CA 0.807 62.143 61.300 0.061 0.000 1.398 169 I CB -0.944 37.078 38.000 0.036 0.000 1.162 169 I HN 0.619 nan 8.210 nan 0.000 0.432 170 I N 0.186 120.797 120.570 0.068 0.000 2.404 170 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 170 I C -0.058 176.100 176.117 0.068 0.000 0.992 170 I CA -0.237 61.103 61.300 0.067 0.000 1.149 170 I CB 1.849 39.892 38.000 0.073 0.000 1.315 170 I HN -0.013 nan 8.210 nan 0.000 0.446 171 S N 3.987 119.725 115.700 0.064 0.000 2.707 171 S HA 0.325 4.795 4.470 -0.000 0.000 0.303 171 S C -0.178 174.459 174.600 0.061 0.000 1.132 171 S CA -0.599 57.638 58.200 0.060 0.000 1.046 171 S CB 1.126 64.359 63.200 0.056 0.000 1.004 171 S HN 0.754 nan 8.310 nan 0.000 0.483 172 S N 3.203 118.947 115.700 0.073 0.000 2.563 172 S HA 0.091 4.561 4.470 -0.000 0.000 0.284 172 S C 1.074 175.726 174.600 0.086 0.000 1.331 172 S CA 0.088 58.342 58.200 0.090 0.000 1.047 172 S CB 0.633 63.908 63.200 0.125 0.000 0.859 172 S HN 0.863 nan 8.310 nan 0.000 0.514 173 E N 1.348 121.602 120.200 0.091 0.000 2.110 173 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 173 E C 1.554 178.215 176.600 0.101 0.000 0.988 173 E CA 1.432 57.878 56.400 0.078 0.000 0.804 173 E CB -0.296 29.448 29.700 0.073 0.000 0.745 173 E HN 0.893 nan 8.360 nan 0.000 0.458 174 Y N 0.187 120.496 120.300 0.016 0.000 2.224 174 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 174 Y C 1.965 177.874 175.900 0.014 0.000 1.146 174 Y CA 1.887 59.996 58.100 0.014 0.000 1.182 174 Y CB -0.699 37.771 38.460 0.018 0.000 0.983 174 Y HN 0.066 nan 8.280 nan 0.000 0.524 175 G N -0.461 108.317 108.800 -0.036 0.000 2.404 175 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 175 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 175 G C 1.717 176.548 174.900 -0.116 0.000 1.174 175 G CA 1.422 46.452 45.100 -0.117 0.000 0.780 175 G HN 0.342 nan 8.290 nan 0.000 0.537 176 V N 1.760 121.643 119.914 -0.053 0.000 2.252 176 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 176 V C 2.715 178.761 176.094 -0.080 0.000 1.056 176 V CA 2.059 64.332 62.300 -0.045 0.000 1.022 176 V CB -0.618 31.194 31.823 -0.018 0.000 0.641 176 V HN 0.442 nan 8.190 nan 0.000 0.445 177 N N 0.573 119.218 118.700 -0.091 0.000 2.036 177 N HA -0.265 4.475 4.740 -0.000 0.000 0.195 177 N C 1.977 177.394 175.510 -0.154 0.000 1.037 177 N CA 2.424 55.412 53.050 -0.103 0.000 0.855 177 N CB -0.229 38.212 38.487 -0.077 0.000 1.033 177 N HN 0.564 nan 8.380 nan 0.000 0.423 178 K N 0.353 120.595 120.400 -0.264 0.000 2.032 178 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 178 K C 2.310 178.822 176.600 -0.148 0.000 1.048 178 K CA 1.343 57.470 56.287 -0.267 0.000 0.927 178 K CB -0.134 32.105 32.500 -0.436 0.000 0.712 178 K HN 0.202 nan 8.250 nan 0.000 0.441 179 I N 0.870 121.374 120.570 -0.110 0.000 2.142 179 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 179 I C 2.273 178.366 176.117 -0.041 0.000 1.078 179 I CA 1.219 62.500 61.300 -0.032 0.000 1.343 179 I CB -0.308 37.675 38.000 -0.029 0.000 1.046 179 I HN 0.181 nan 8.210 nan 0.000 0.405 180 L N 0.611 121.787 121.223 -0.078 0.000 2.141 180 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 180 L C 2.785 179.590 176.870 -0.109 0.000 1.094 180 L CA 1.527 56.307 54.840 -0.100 0.000 0.763 180 L CB -0.539 41.465 42.059 -0.091 0.000 0.908 180 L HN 0.393 nan 8.230 nan 0.000 0.437 181 S N -0.679 114.958 115.700 -0.106 0.000 2.406 181 S HA -0.205 4.266 4.470 -0.000 0.000 0.228 181 S C 1.945 176.461 174.600 -0.140 0.000 1.020 181 S CA 0.888 59.025 58.200 -0.105 0.000 0.965 181 S CB -0.122 63.022 63.200 -0.093 0.000 0.798 181 S HN 0.373 nan 8.310 nan 0.000 0.488 182 K N 0.052 120.338 120.400 -0.190 0.000 2.166 182 K HA 0.106 4.426 4.320 -0.000 0.000 0.201 182 K C -0.517 175.751 176.600 -0.553 0.000 1.052 182 K CA 0.485 56.558 56.287 -0.357 0.000 0.969 182 K CB 0.147 32.410 32.500 -0.395 0.000 0.761 182 K HN 0.488 nan 8.250 nan 0.000 0.459 183 Y N 0.177 120.359 120.300 -0.197 0.000 2.748 183 Y HA 0.271 4.821 4.550 0.000 0.000 0.359 183 Y C -2.195 173.370 175.900 -0.559 0.000 1.030 183 Y CA -2.222 55.617 58.100 -0.436 0.000 1.169 183 Y CB 1.689 39.788 38.460 -0.602 0.000 1.127 183 Y HN 0.111 nan 8.280 nan 0.000 0.644 184 P HA -0.212 nan 4.420 nan 0.000 0.218 184 P C 1.316 178.513 177.300 -0.171 0.000 1.148 184 P CA 1.512 64.532 63.100 -0.133 0.000 0.822 184 P CB -0.074 31.618 31.700 -0.014 0.000 0.784 185 F N -2.233 117.687 119.950 -0.051 0.000 2.699 185 F HA 0.143 4.670 4.527 -0.000 0.000 0.298 185 F C 0.798 176.471 175.800 -0.212 0.000 1.154 185 F CA -0.323 57.606 58.000 -0.118 0.000 1.457 185 F CB -1.334 37.638 39.000 -0.047 0.000 1.106 185 F HN -0.215 nan 8.300 nan 0.000 0.585 186 I N 0.960 121.162 120.570 -0.613 0.000 2.474 186 I HA 0.020 4.190 4.170 -0.000 0.000 0.287 186 I C -0.617 175.301 176.117 -0.332 0.000 1.048 186 I CA -0.564 60.485 61.300 -0.419 0.000 1.383 186 I CB 0.496 38.240 38.000 -0.426 0.000 1.412 186 I HN -0.061 nan 8.210 nan 0.000 0.531 187 Y N 6.661 126.847 120.300 -0.191 0.000 2.504 187 Y HA 0.257 4.807 4.550 0.000 0.000 0.351 187 Y C -0.042 175.927 175.900 0.115 0.000 0.988 187 Y CA -0.536 57.522 58.100 -0.071 0.000 1.239 187 Y CB 0.699 38.913 38.460 -0.409 0.000 1.128 187 Y HN 0.321 nan 8.280 nan 0.000 0.525 188 L N 5.766 127.146 121.223 0.261 0.000 2.283 188 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 188 L C -1.529 175.527 176.870 0.309 0.000 1.033 188 L CA -0.745 54.246 54.840 0.251 0.000 0.848 188 L CB -0.566 41.550 42.059 0.095 0.000 1.226 188 L HN 0.240 nan 8.230 nan 0.000 0.429 189 F N 3.253 123.307 119.950 0.174 0.000 2.375 189 F HA 0.745 5.272 4.527 0.000 0.000 0.333 189 F C 0.932 176.804 175.800 0.120 0.000 1.104 189 F CA -0.040 58.063 58.000 0.171 0.000 1.149 189 F CB 1.832 40.919 39.000 0.146 0.000 1.190 189 F HN 0.578 nan 8.300 nan 0.000 0.533 190 T N 1.105 115.797 114.554 0.230 0.000 2.827 190 T HA 0.336 4.686 4.350 -0.000 0.000 0.328 190 T C -0.133 174.640 174.700 0.121 0.000 1.598 190 T CA -0.616 61.578 62.100 0.157 0.000 1.043 190 T CB 1.004 69.936 68.868 0.107 0.000 1.447 190 T HN 0.182 nan 8.240 nan 0.000 0.491 191 V N 1.589 121.565 119.914 0.102 0.000 3.235 191 V HA 0.620 4.740 4.120 -0.000 0.000 0.259 191 V C 1.035 177.166 176.094 0.061 0.000 1.133 191 V CA 1.125 63.475 62.300 0.083 0.000 1.128 191 V CB -0.256 31.610 31.823 0.073 0.000 0.757 191 V HN 1.108 nan 8.190 nan 0.000 0.469 192 A N -0.138 122.716 122.820 0.058 0.000 2.583 192 A HA 0.681 5.001 4.320 -0.000 0.000 0.298 192 A C -1.256 176.356 177.584 0.046 0.000 1.055 192 A CA -0.495 51.570 52.037 0.046 0.000 0.714 192 A CB 1.015 20.042 19.000 0.045 0.000 1.277 192 A HN 0.112 nan 8.150 nan 0.000 0.406 193 I N 2.267 122.859 120.570 0.038 0.000 2.355 193 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 193 I C -0.934 175.207 176.117 0.041 0.000 0.999 193 I CA -0.577 60.746 61.300 0.039 0.000 1.163 193 I CB 1.576 39.593 38.000 0.027 0.000 1.316 193 I HN 0.523 nan 8.210 nan 0.000 0.454 194 D N 7.895 128.325 120.400 0.050 0.000 2.253 194 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 194 D C -1.608 174.724 176.300 0.054 0.000 1.049 194 D CA -1.595 52.436 54.000 0.051 0.000 0.929 194 D CB 1.462 42.297 40.800 0.059 0.000 1.176 194 D HN 0.176 nan 8.370 nan 0.000 0.437 195 P HA -0.117 nan 4.420 nan 0.000 0.202 195 P C 0.086 177.418 177.300 0.054 0.000 1.149 195 P CA 1.349 64.477 63.100 0.045 0.000 0.931 195 P CB 0.144 31.865 31.700 0.035 0.000 0.762 196 E N -0.616 119.614 120.200 0.048 0.000 2.259 196 E HA 0.525 4.875 4.350 -0.000 0.000 0.257 196 E C -0.782 175.852 176.600 0.057 0.000 0.998 196 E CA -0.800 55.626 56.400 0.044 0.000 0.866 196 E CB 0.877 30.594 29.700 0.028 0.000 1.220 196 E HN -0.034 nan 8.360 nan 0.000 0.415 197 L N 2.470 123.718 121.223 0.042 0.000 2.372 197 L HA 0.306 4.646 4.340 -0.000 0.000 0.274 197 L C -0.491 176.405 176.870 0.044 0.000 0.988 197 L CA -1.168 53.706 54.840 0.057 0.000 0.833 197 L CB 1.407 43.489 42.059 0.037 0.000 1.236 197 L HN 0.633 nan 8.230 nan 0.000 0.410 198 N N 2.344 121.088 118.700 0.074 0.000 2.326 198 N HA -0.027 4.713 4.740 -0.000 0.000 0.239 198 N C 0.971 176.514 175.510 0.055 0.000 1.301 198 N CA -0.356 52.724 53.050 0.051 0.000 0.909 198 N CB 0.253 38.764 38.487 0.040 0.000 1.156 198 N HN 0.616 nan 8.380 nan 0.000 0.462 199 N N 0.890 119.609 118.700 0.031 0.000 2.132 199 N HA -0.301 4.439 4.740 -0.000 0.000 0.191 199 N C 0.463 176.012 175.510 0.064 0.000 1.015 199 N CA 1.658 54.725 53.050 0.029 0.000 0.864 199 N CB -0.380 38.116 38.487 0.015 0.000 1.006 199 N HN 0.665 nan 8.380 nan 0.000 0.430 200 K N -0.211 120.253 120.400 0.106 0.000 2.555 200 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 200 K C 0.789 177.551 176.600 0.270 0.000 1.032 200 K CA 0.479 56.884 56.287 0.196 0.000 1.004 200 K CB -0.199 32.430 32.500 0.214 0.000 0.804 200 K HN 0.498 nan 8.250 nan 0.000 0.496 201 G N 0.869 109.779 108.800 0.184 0.000 2.148 201 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 201 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 201 G C -0.310 174.661 174.900 0.118 0.000 0.981 201 G CA -0.038 45.133 45.100 0.118 0.000 0.670 201 G HN 0.224 nan 8.290 nan 0.000 0.528 202 Y N -0.109 120.209 120.300 0.031 0.000 2.304 202 Y HA 0.581 5.131 4.550 -0.000 0.000 0.327 202 Y C 1.489 177.413 175.900 0.040 0.000 1.209 202 Y CA -0.903 57.219 58.100 0.037 0.000 1.299 202 Y CB 0.614 39.091 38.460 0.029 0.000 1.249 202 Y HN 0.153 nan 8.280 nan 0.000 0.519 203 I N 4.211 124.884 120.570 0.172 0.000 2.529 203 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 203 I C -0.539 175.657 176.117 0.131 0.000 1.082 203 I CA 0.044 61.420 61.300 0.126 0.000 1.406 203 I CB 0.385 38.444 38.000 0.097 0.000 1.405 203 I HN 0.295 nan 8.210 nan 0.000 0.548 204 L N 8.160 129.442 121.223 0.098 0.000 2.341 204 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 204 L C -1.749 175.158 176.870 0.063 0.000 1.005 204 L CA -1.443 53.444 54.840 0.078 0.000 0.818 204 L CB 1.978 44.073 42.059 0.060 0.000 1.259 204 L HN 0.357 nan 8.230 nan 0.000 0.418 205 P HA -0.025 nan 4.420 nan 0.000 0.219 205 P C 0.915 178.262 177.300 0.078 0.000 1.150 205 P CA 0.932 64.067 63.100 0.058 0.000 0.814 205 P CB 0.266 31.994 31.700 0.047 0.000 0.787 206 G N 0.616 109.467 108.800 0.084 0.000 2.574 206 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.282 206 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.282 206 G C -0.099 174.867 174.900 0.110 0.000 1.257 206 G CA 0.494 45.655 45.100 0.103 0.000 0.956 206 G HN 0.435 nan 8.290 nan 0.000 0.560 207 L N -2.600 118.704 121.223 0.135 0.000 3.631 207 L HA 0.693 5.034 4.340 -0.000 0.000 0.346 207 L C 1.068 178.020 176.870 0.136 0.000 1.329 207 L CA 0.816 55.747 54.840 0.152 0.000 1.018 207 L CB 0.129 42.316 42.059 0.213 0.000 1.412 207 L HN 2.772 nan 8.230 nan 0.000 0.618 208 G N 0.718 109.611 108.800 0.154 0.000 2.584 208 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.229 208 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.229 208 G C -0.883 174.122 174.900 0.176 0.000 1.320 208 G CA 0.133 45.339 45.100 0.176 0.000 0.891 208 G HN 0.602 nan 8.290 nan 0.000 0.573 209 D N 1.013 121.498 120.400 0.143 0.000 2.336 209 D HA 0.659 5.299 4.640 -0.000 0.000 0.249 209 D C 1.433 177.719 176.300 -0.022 0.000 1.213 209 D CA 1.178 55.211 54.000 0.054 0.000 0.870 209 D CB 0.880 41.732 40.800 0.086 0.000 1.076 209 D HN 1.052 nan 8.370 nan 0.000 0.483 210 A N 3.961 126.789 122.820 0.014 0.000 1.881 210 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 210 A C 2.136 179.703 177.584 -0.029 0.000 1.215 210 A CA 2.228 54.296 52.037 0.052 0.000 0.648 210 A CB -1.446 17.624 19.000 0.117 0.000 0.832 210 A HN 0.686 nan 8.150 nan 0.000 0.455 211 G N -0.860 107.972 108.800 0.054 0.000 2.476 211 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 211 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 211 G C 1.304 176.250 174.900 0.076 0.000 1.164 211 G CA 1.575 46.770 45.100 0.158 0.000 0.768 211 G HN 0.595 nan 8.290 nan 0.000 0.560 212 D N -0.478 119.920 120.400 -0.003 0.000 2.178 212 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 212 D C 2.641 178.818 176.300 -0.205 0.000 0.974 212 D CA 0.525 54.500 54.000 -0.042 0.000 0.841 212 D CB 0.086 40.875 40.800 -0.019 0.000 0.953 212 D HN 0.029 nan 8.370 nan 0.000 0.478 213 R N 0.218 120.465 120.500 -0.421 0.000 2.075 213 R HA 0.058 4.398 4.340 -0.000 0.000 0.232 213 R C 2.164 177.961 176.300 -0.837 0.000 1.126 213 R CA 1.167 56.759 56.100 -0.848 0.000 0.963 213 R CB -1.043 28.224 30.300 -1.721 0.000 0.858 213 R HN 0.231 nan 8.270 nan 0.000 0.435 214 A N -0.069 122.325 122.820 -0.711 0.000 1.897 214 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 214 A C 1.276 178.400 177.584 -0.767 0.000 1.181 214 A CA 0.986 52.620 52.037 -0.672 0.000 0.620 214 A CB -0.189 18.224 19.000 -0.977 0.000 0.821 214 A HN 0.299 nan 8.150 nan 0.000 0.443 215 F N -0.767 119.169 119.950 -0.023 0.000 2.729 215 F HA 0.359 4.886 4.527 -0.000 0.000 0.315 215 F C 1.531 177.316 175.800 -0.026 0.000 1.102 215 F CA -0.596 57.400 58.000 -0.007 0.000 1.204 215 F CB -0.287 38.717 39.000 0.006 0.000 1.052 215 F HN 0.194 nan 8.300 nan 0.000 0.551 216 G N 0.000 108.828 108.800 0.047 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.110 45.100 0.017 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925