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 1xtu_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 0.000 177.161 177.300 -0.232 0.000 1.155 2 P CA 0.000 62.888 63.100 -0.354 0.000 0.800 2 P CB 0.000 31.392 31.700 -0.514 0.000 0.726 3 L N 3.050 124.070 121.223 -0.338 0.000 2.313 3 L HA 0.651 4.725 4.340 -0.443 0.000 0.283 3 L C -1.683 174.911 176.870 -0.460 0.000 1.013 3 L CA -0.528 54.161 54.840 -0.252 0.000 0.816 3 L CB 0.729 42.674 42.059 -0.190 0.000 1.236 3 L HN 0.312 nan 8.230 nan 0.000 0.419 4 Y N 4.394 124.464 120.300 -0.385 0.000 2.338 4 Y HA 0.536 4.824 4.550 -0.436 0.000 0.328 4 Y C -0.336 175.395 175.900 -0.283 0.000 0.965 4 Y CA -0.806 56.995 58.100 -0.499 0.000 1.208 4 Y CB 1.991 39.683 38.460 -1.281 0.000 1.132 4 Y HN 0.271 nan 8.280 nan 0.000 0.469 5 V N 5.875 125.763 119.914 -0.043 0.000 2.294 5 V HA 0.249 4.104 4.120 -0.443 0.000 0.272 5 V C -0.159 175.971 176.094 0.061 0.000 1.027 5 V CA -0.647 61.664 62.300 0.017 0.000 0.823 5 V CB 0.452 32.271 31.823 -0.005 0.000 1.030 5 V HN 0.513 nan 8.190 nan 0.000 0.457 6 I N 5.313 125.952 120.570 0.115 0.000 2.260 6 I HA 0.222 4.126 4.170 -0.443 0.000 0.297 6 I C 0.363 176.542 176.117 0.103 0.000 1.143 6 I CA -0.178 61.205 61.300 0.138 0.000 1.271 6 I CB 0.246 38.369 38.000 0.205 0.000 1.461 6 I HN 0.684 nan 8.210 nan 0.000 0.530 7 D N 4.702 125.150 120.400 0.079 0.000 3.123 7 D HA 0.197 4.571 4.640 -0.443 0.000 0.305 7 D C 0.104 176.441 176.300 0.061 0.000 1.373 7 D CA -0.509 53.529 54.000 0.063 0.000 0.889 7 D CB 0.261 41.089 40.800 0.046 0.000 1.070 7 D HN 0.271 nan 8.370 nan 0.000 0.494 8 K N 0.620 121.062 120.400 0.071 0.000 2.098 8 K HA 0.244 4.299 4.320 -0.443 0.000 0.257 8 K C -1.622 175.010 176.600 0.054 0.000 0.999 8 K CA -1.911 54.413 56.287 0.061 0.000 0.924 8 K CB 0.833 33.374 32.500 0.068 0.000 1.028 8 K HN -0.180 nan 8.250 nan 0.000 0.466 9 P HA -0.263 nan 4.420 nan 0.000 0.216 9 P C 1.264 178.601 177.300 0.061 0.000 1.167 9 P CA 1.173 64.302 63.100 0.048 0.000 0.914 9 P CB 0.070 31.787 31.700 0.028 0.000 0.793 10 I N -0.660 119.924 120.570 0.023 0.000 2.264 10 I HA -0.235 3.670 4.170 -0.443 0.000 0.248 10 I C 1.993 178.145 176.117 0.057 0.000 1.111 10 I CA 2.338 63.640 61.300 0.003 0.000 1.382 10 I CB -1.190 36.780 38.000 -0.050 0.000 1.060 10 I HN 0.050 nan 8.210 nan 0.000 0.418 11 T N -2.065 112.524 114.554 0.058 0.000 2.951 11 T HA -0.065 4.020 4.350 -0.443 0.000 0.268 11 T C 1.974 176.718 174.700 0.075 0.000 1.073 11 T CA 1.144 63.283 62.100 0.065 0.000 1.134 11 T CB -0.701 68.210 68.868 0.072 0.000 0.884 11 T HN 0.371 nan 8.240 nan 0.000 0.479 12 L N 0.083 121.355 121.223 0.082 0.000 2.072 12 L HA 0.050 4.124 4.340 -0.443 0.000 0.205 12 L C 2.795 179.715 176.870 0.084 0.000 1.079 12 L CA 1.687 56.570 54.840 0.070 0.000 0.752 12 L CB -0.718 41.378 42.059 0.063 0.000 0.906 12 L HN 0.388 nan 8.230 nan 0.000 0.436 13 H N 0.663 119.738 119.070 0.007 0.000 2.289 13 H HA -0.203 4.089 4.556 -0.440 0.000 0.296 13 H C 2.247 177.573 175.328 -0.003 0.000 1.091 13 H CA 2.164 58.214 56.048 0.003 0.000 1.274 13 H CB 0.038 29.799 29.762 -0.001 0.000 1.364 13 H HN 0.182 nan 8.280 nan 0.000 0.490 14 I N -0.213 120.479 120.570 0.203 0.000 2.252 14 I HA -0.203 3.702 4.170 -0.443 0.000 0.245 14 I C 2.355 178.468 176.117 -0.006 0.000 1.102 14 I CA 0.841 62.201 61.300 0.100 0.000 1.385 14 I CB -0.237 37.803 38.000 0.066 0.000 1.064 14 I HN 0.326 nan 8.210 nan 0.000 0.414 15 L N 0.639 121.866 121.223 0.007 0.000 2.079 15 L HA -0.195 3.880 4.340 -0.443 0.000 0.210 15 L C 2.407 179.268 176.870 -0.015 0.000 1.081 15 L CA 2.107 56.943 54.840 -0.007 0.000 0.752 15 L CB -1.020 41.050 42.059 0.018 0.000 0.896 15 L HN 0.146 nan 8.230 nan 0.000 0.433 16 T N -0.343 114.191 114.554 -0.034 0.000 2.684 16 T HA -0.205 3.879 4.350 -0.443 0.000 0.267 16 T C 1.794 176.466 174.700 -0.048 0.000 1.036 16 T CA 1.773 63.844 62.100 -0.048 0.000 1.148 16 T CB -0.224 68.586 68.868 -0.097 0.000 0.863 16 T HN 0.511 nan 8.240 nan 0.000 0.436 17 Q N 0.648 120.396 119.800 -0.085 0.000 2.096 17 Q HA -0.034 4.040 4.340 -0.443 0.000 0.204 17 Q C 2.498 178.508 176.000 0.016 0.000 0.982 17 Q CA 1.113 56.889 55.803 -0.045 0.000 0.850 17 Q CB -0.551 28.152 28.738 -0.058 0.000 0.901 17 Q HN 0.497 nan 8.270 nan 0.000 0.422 18 L N 0.106 121.317 121.223 -0.020 0.000 2.056 18 L HA -0.162 3.912 4.340 -0.443 0.000 0.207 18 L C 2.673 179.655 176.870 0.186 0.000 1.078 18 L CA 1.097 55.944 54.840 0.012 0.000 0.749 18 L CB -0.327 41.635 42.059 -0.161 0.000 0.901 18 L HN 0.160 nan 8.230 nan 0.000 0.433 19 R N -0.224 120.331 120.500 0.091 0.000 2.075 19 R HA -0.109 3.965 4.340 -0.443 0.000 0.232 19 R C 0.656 176.990 176.300 0.057 0.000 1.126 19 R CA 0.508 56.657 56.100 0.081 0.000 0.963 19 R CB -0.360 29.967 30.300 0.044 0.000 0.858 19 R HN 0.196 nan 8.270 nan 0.000 0.435 20 D N 1.808 122.235 120.400 0.046 0.000 2.502 20 D HA -0.100 4.274 4.640 -0.443 0.000 0.249 20 D C 0.734 177.027 176.300 -0.011 0.000 1.188 20 D CA 0.459 54.475 54.000 0.027 0.000 0.890 20 D CB 0.756 41.596 40.800 0.066 0.000 1.140 20 D HN 0.242 nan 8.370 nan 0.000 0.505 21 K N 3.199 123.508 120.400 -0.152 0.000 2.360 21 K HA -0.190 3.864 4.320 -0.443 0.000 0.201 21 K C 0.982 177.411 176.600 -0.285 0.000 1.046 21 K CA 1.076 57.210 56.287 -0.256 0.000 0.945 21 K CB -0.264 32.004 32.500 -0.386 0.000 0.750 21 K HN 0.476 nan 8.250 nan 0.000 0.464 22 Y N 2.066 122.374 120.300 0.012 0.000 2.465 22 Y HA 0.084 4.368 4.550 -0.444 0.000 0.311 22 Y C 0.060 175.973 175.900 0.022 0.000 1.204 22 Y CA -0.329 57.776 58.100 0.009 0.000 1.272 22 Y CB 0.363 38.827 38.460 0.006 0.000 1.083 22 Y HN -0.067 nan 8.280 nan 0.000 0.508 23 T N 1.836 116.466 114.554 0.126 0.000 2.733 23 T HA 0.074 4.158 4.350 -0.443 0.000 0.294 23 T C -0.193 174.570 174.700 0.105 0.000 0.956 23 T CA -1.031 61.150 62.100 0.134 0.000 0.987 23 T CB 0.305 69.280 68.868 0.178 0.000 0.920 23 T HN 0.245 nan 8.240 nan 0.000 0.470 24 D N 2.445 122.900 120.400 0.091 0.000 2.362 24 D HA -0.065 4.309 4.640 -0.443 0.000 0.238 24 D C 1.427 177.771 176.300 0.073 0.000 1.212 24 D CA -0.429 53.606 54.000 0.059 0.000 0.902 24 D CB 0.799 41.631 40.800 0.055 0.000 1.180 24 D HN 0.665 nan 8.370 nan 0.000 0.445 25 Q N 0.363 120.177 119.800 0.023 0.000 2.135 25 Q HA -0.186 3.888 4.340 -0.443 0.000 0.204 25 Q C 2.120 178.172 176.000 0.088 0.000 0.981 25 Q CA 1.290 57.104 55.803 0.018 0.000 0.856 25 Q CB -0.375 28.343 28.738 -0.033 0.000 0.902 25 Q HN 0.635 nan 8.270 nan 0.000 0.425 26 I N 1.470 122.084 120.570 0.074 0.000 2.127 26 I HA -0.267 3.637 4.170 -0.443 0.000 0.241 26 I C 2.036 178.200 176.117 0.078 0.000 1.075 26 I CA 1.333 62.676 61.300 0.073 0.000 1.334 26 I CB -0.528 37.506 38.000 0.057 0.000 1.040 26 I HN 0.366 nan 8.210 nan 0.000 0.405 27 N N 0.384 119.135 118.700 0.084 0.000 2.381 27 N HA -0.158 4.316 4.740 -0.443 0.000 0.182 27 N C 1.778 177.334 175.510 0.078 0.000 1.025 27 N CA 1.055 54.147 53.050 0.070 0.000 0.888 27 N CB -0.219 38.309 38.487 0.068 0.000 0.965 27 N HN 0.253 nan 8.380 nan 0.000 0.438 28 F N 2.609 122.543 119.950 -0.026 0.000 2.075 28 F HA -0.086 4.181 4.527 -0.432 0.000 0.297 28 F C 2.456 178.227 175.800 -0.048 0.000 1.113 28 F CA 1.387 59.361 58.000 -0.043 0.000 1.218 28 F CB -0.042 38.913 39.000 -0.075 0.000 0.984 28 F HN -0.132 nan 8.300 nan 0.000 0.472 29 R N 0.397 120.961 120.500 0.106 0.000 2.083 29 R HA -0.172 3.902 4.340 -0.443 0.000 0.237 29 R C 2.242 178.522 176.300 -0.034 0.000 1.137 29 R CA 1.874 57.985 56.100 0.018 0.000 0.951 29 R CB -0.497 29.840 30.300 0.061 0.000 0.851 29 R HN 0.289 nan 8.270 nan 0.000 0.434 30 K N 0.298 120.692 120.400 -0.010 0.000 2.074 30 K HA -0.141 3.913 4.320 -0.443 0.000 0.209 30 K C 1.882 178.450 176.600 -0.053 0.000 1.048 30 K CA 1.367 57.644 56.287 -0.017 0.000 0.926 30 K CB -0.174 32.327 32.500 0.001 0.000 0.713 30 K HN 0.175 nan 8.250 nan 0.000 0.444 31 N N 0.897 119.541 118.700 -0.094 0.000 2.188 31 N HA -0.131 4.343 4.740 -0.443 0.000 0.184 31 N C 1.699 177.117 175.510 -0.153 0.000 1.018 31 N CA 0.788 53.766 53.050 -0.120 0.000 0.858 31 N CB -0.134 38.254 38.487 -0.164 0.000 0.989 31 N HN 0.035 nan 8.380 nan 0.000 0.426 32 L N 0.867 121.961 121.223 -0.216 0.000 2.083 32 L HA -0.058 4.016 4.340 -0.443 0.000 0.209 32 L C 2.127 178.948 176.870 -0.082 0.000 1.083 32 L CA 1.033 55.763 54.840 -0.182 0.000 0.752 32 L CB -0.569 41.368 42.059 -0.202 0.000 0.899 32 L HN -0.091 nan 8.230 nan 0.000 0.433 33 V N -0.770 119.110 119.914 -0.058 0.000 2.323 33 V HA -0.245 3.610 4.120 -0.443 0.000 0.244 33 V C 2.687 178.757 176.094 -0.040 0.000 1.041 33 V CA 1.769 64.051 62.300 -0.031 0.000 1.025 33 V CB -0.618 31.195 31.823 -0.016 0.000 0.656 33 V HN 0.432 nan 8.190 nan 0.000 0.451 34 R N -0.333 120.140 120.500 -0.046 0.000 2.091 34 R HA -0.168 3.906 4.340 -0.443 0.000 0.238 34 R C 2.339 178.613 176.300 -0.044 0.000 1.136 34 R CA 1.710 57.782 56.100 -0.046 0.000 0.959 34 R CB -0.315 29.960 30.300 -0.042 0.000 0.856 34 R HN 0.428 nan 8.270 nan 0.000 0.437 35 L N -0.580 120.618 121.223 -0.043 0.000 2.017 35 L HA -0.111 3.963 4.340 -0.443 0.000 0.208 35 L C 2.521 179.380 176.870 -0.019 0.000 1.073 35 L CA 1.480 56.306 54.840 -0.025 0.000 0.745 35 L CB -0.806 41.235 42.059 -0.029 0.000 0.894 35 L HN 0.472 nan 8.230 nan 0.000 0.432 36 G N -0.182 108.603 108.800 -0.026 0.000 2.505 36 G HA2 -0.385 3.309 3.960 -0.443 0.000 0.220 36 G HA3 -0.385 3.309 3.960 -0.443 0.000 0.220 36 G C 1.600 176.468 174.900 -0.054 0.000 1.145 36 G CA 1.250 46.336 45.100 -0.024 0.000 0.761 36 G HN 0.270 nan 8.290 nan 0.000 0.571 37 R N 0.501 120.962 120.500 -0.066 0.000 2.088 37 R HA -0.019 4.055 4.340 -0.443 0.000 0.232 37 R C 2.602 178.853 176.300 -0.083 0.000 1.136 37 R CA 1.710 57.750 56.100 -0.100 0.000 0.926 37 R CB -0.697 29.549 30.300 -0.090 0.000 0.837 37 R HN 0.406 nan 8.270 nan 0.000 0.429 38 I N 0.622 121.165 120.570 -0.044 0.000 2.118 38 I HA -0.356 3.549 4.170 -0.443 0.000 0.241 38 I C 2.277 178.436 176.117 0.070 0.000 1.070 38 I CA 1.643 62.948 61.300 0.008 0.000 1.327 38 I CB -0.388 37.615 38.000 0.004 0.000 1.034 38 I HN 0.266 nan 8.210 nan 0.000 0.405 39 L N 0.315 121.560 121.223 0.037 0.000 2.127 39 L HA -0.172 3.902 4.340 -0.443 0.000 0.211 39 L C 2.644 179.467 176.870 -0.078 0.000 1.089 39 L CA 1.438 56.301 54.840 0.037 0.000 0.757 39 L CB -1.172 40.913 42.059 0.043 0.000 0.899 39 L HN 0.373 nan 8.230 nan 0.000 0.434 40 G N -0.703 108.022 108.800 -0.125 0.000 2.433 40 G HA2 -0.361 3.334 3.960 -0.443 0.000 0.216 40 G HA3 -0.361 3.334 3.960 -0.443 0.000 0.216 40 G C 1.447 176.168 174.900 -0.299 0.000 1.186 40 G CA 0.876 45.795 45.100 -0.300 0.000 0.779 40 G HN 0.381 nan 8.290 nan 0.000 0.543 41 Y N 1.647 121.769 120.300 -0.296 0.000 2.081 41 Y HA -0.213 4.285 4.550 -0.088 0.000 0.280 41 Y C 2.807 178.642 175.900 -0.108 0.000 1.163 41 Y CA 2.410 60.389 58.100 -0.202 0.000 1.135 41 Y CB -0.122 38.256 38.460 -0.136 0.000 0.970 41 Y HN 0.175 nan 8.280 nan 0.000 0.498 42 E N 0.607 120.771 120.200 -0.059 0.000 2.058 42 E HA -0.229 3.855 4.350 -0.443 0.000 0.194 42 E C 2.405 178.931 176.600 -0.123 0.000 0.997 42 E CA 1.847 58.221 56.400 -0.043 0.000 0.801 42 E CB -0.541 29.300 29.700 0.234 0.000 0.746 42 E HN 0.655 nan 8.360 nan 0.000 0.450 43 I N 0.995 121.361 120.570 -0.339 0.000 2.226 43 I HA -0.269 3.635 4.170 -0.443 0.000 0.245 43 I C 2.393 178.346 176.117 -0.272 0.000 1.100 43 I CA 0.796 61.759 61.300 -0.563 0.000 1.374 43 I CB -0.265 37.261 38.000 -0.789 0.000 1.057 43 I HN -0.019 nan 8.210 nan 0.000 0.413 44 S N 1.112 116.720 115.700 -0.153 0.000 2.372 44 S HA -0.221 3.983 4.470 -0.443 0.000 0.227 44 S C 1.624 176.145 174.600 -0.132 0.000 1.044 44 S CA 1.692 59.841 58.200 -0.085 0.000 1.050 44 S CB -0.486 62.628 63.200 -0.143 0.000 0.901 44 S HN 0.478 nan 8.310 nan 0.000 0.447 45 N N 0.903 119.475 118.700 -0.214 0.000 2.573 45 N HA -0.048 4.426 4.740 -0.443 0.000 0.187 45 N C 1.593 177.116 175.510 0.022 0.000 1.107 45 N CA 1.370 54.338 53.050 -0.137 0.000 0.918 45 N CB -0.390 37.975 38.487 -0.203 0.000 0.966 45 N HN 0.721 nan 8.380 nan 0.000 0.448 46 T N -2.654 111.932 114.554 0.052 0.000 3.044 46 T HA 0.215 4.300 4.350 -0.443 0.000 0.250 46 T C 0.959 175.746 174.700 0.145 0.000 1.081 46 T CA -0.259 61.943 62.100 0.169 0.000 1.040 46 T CB 0.180 69.189 68.868 0.236 0.000 0.962 46 T HN -0.048 nan 8.240 nan 0.000 0.506 47 L N 2.269 123.530 121.223 0.063 0.000 2.483 47 L HA 0.179 4.253 4.340 -0.443 0.000 0.275 47 L C 0.660 177.622 176.870 0.154 0.000 1.220 47 L CA -0.143 54.726 54.840 0.049 0.000 0.833 47 L CB 0.245 42.291 42.059 -0.023 0.000 1.102 47 L HN 0.283 nan 8.230 nan 0.000 0.490 48 D N 1.266 121.720 120.400 0.091 0.000 2.389 48 D HA 0.201 4.576 4.640 -0.443 0.000 0.247 48 D C -0.862 175.512 176.300 0.124 0.000 1.128 48 D CA 0.295 54.332 54.000 0.062 0.000 0.884 48 D CB 0.741 41.547 40.800 0.010 0.000 1.194 48 D HN 0.311 nan 8.370 nan 0.000 0.441 49 Y N -0.055 120.250 120.300 0.008 0.000 2.644 49 Y HA 0.579 4.867 4.550 -0.436 0.000 0.338 49 Y C -0.936 174.968 175.900 0.007 0.000 1.119 49 Y CA -1.087 57.015 58.100 0.003 0.000 1.060 49 Y CB 1.067 39.528 38.460 0.002 0.000 1.294 49 Y HN 0.019 nan 8.280 nan 0.000 0.472 50 E N 1.982 122.288 120.200 0.176 0.000 2.212 50 E HA 0.449 4.533 4.350 -0.443 0.000 0.268 50 E C -0.914 175.791 176.600 0.175 0.000 0.902 50 E CA -0.733 55.716 56.400 0.082 0.000 0.779 50 E CB 2.992 32.723 29.700 0.052 0.000 1.172 50 E HN 0.716 nan 8.360 nan 0.000 0.409 51 I N 1.920 122.555 120.570 0.109 0.000 2.428 51 I HA 0.242 4.146 4.170 -0.443 0.000 0.289 51 I C 0.575 176.734 176.117 0.070 0.000 1.019 51 I CA -0.707 60.664 61.300 0.118 0.000 1.351 51 I CB 0.986 39.040 38.000 0.089 0.000 1.412 51 I HN 0.290 nan 8.210 nan 0.000 0.513 52 V N 2.405 122.357 119.914 0.063 0.000 3.156 52 V HA 0.650 4.504 4.120 -0.443 0.000 0.310 52 V C -0.958 175.156 176.094 0.033 0.000 1.234 52 V CA -0.721 61.604 62.300 0.041 0.000 1.065 52 V CB 2.027 33.873 31.823 0.038 0.000 1.088 52 V HN 0.823 nan 8.190 nan 0.000 0.451 53 E N -0.246 119.969 120.200 0.024 0.000 2.266 53 E HA 0.754 4.838 4.350 -0.443 0.000 0.268 53 E C -1.957 174.652 176.600 0.015 0.000 0.879 53 E CA -0.697 55.715 56.400 0.019 0.000 0.762 53 E CB 2.527 32.237 29.700 0.016 0.000 1.199 53 E HN 0.860 nan 8.360 nan 0.000 0.422 54 V N 2.678 122.600 119.914 0.013 0.000 3.078 54 V HA 0.443 4.298 4.120 -0.443 0.000 0.311 54 V C -1.558 174.541 176.094 0.008 0.000 1.138 54 V CA -0.563 61.743 62.300 0.010 0.000 1.007 54 V CB 2.125 33.954 31.823 0.009 0.000 1.045 54 V HN 0.838 nan 8.190 nan 0.000 0.432 55 E N 2.094 122.298 120.200 0.007 0.000 2.145 55 E HA 0.538 4.622 4.350 -0.443 0.000 0.270 55 E C -0.463 176.140 176.600 0.004 0.000 0.906 55 E CA -0.441 55.963 56.400 0.005 0.000 0.761 55 E CB 1.680 31.383 29.700 0.005 0.000 1.116 55 E HN 0.935 nan 8.360 nan 0.000 0.408 56 T N 1.269 115.826 114.554 0.004 0.000 2.874 56 T HA 0.296 4.380 4.350 -0.443 0.000 0.281 56 T C -1.776 172.925 174.700 0.002 0.000 0.994 56 T CA -1.565 60.536 62.100 0.003 0.000 1.015 56 T CB 1.217 70.086 68.868 0.003 0.000 1.028 56 T HN 0.255 nan 8.240 nan 0.000 0.523 57 P HA 0.032 nan 4.420 nan 0.000 0.220 57 P C 1.055 178.356 177.300 0.001 0.000 1.144 57 P CA 0.839 63.940 63.100 0.001 0.000 0.800 57 P CB -0.076 31.625 31.700 0.001 0.000 0.772 58 L N -1.988 119.236 121.223 0.002 0.000 2.645 58 L HA 0.170 4.244 4.340 -0.443 0.000 0.235 58 L C 1.295 178.166 176.870 0.002 0.000 1.150 58 L CA 0.428 55.269 54.840 0.002 0.000 0.911 58 L CB -1.184 40.876 42.059 0.002 0.000 1.077 58 L HN 0.137 nan 8.230 nan 0.000 0.438 59 G N 0.987 109.788 108.800 0.002 0.000 2.203 59 G HA2 -0.269 3.426 3.960 -0.443 0.000 0.263 59 G HA3 -0.269 3.426 3.960 -0.443 0.000 0.263 59 G C 0.215 175.117 174.900 0.003 0.000 1.012 59 G CA 0.514 45.616 45.100 0.003 0.000 0.749 59 G HN 0.357 nan 8.290 nan 0.000 0.512 60 V N -4.042 115.874 119.914 0.004 0.000 2.919 60 V HA 0.909 4.764 4.120 -0.443 0.000 0.316 60 V C -0.018 176.079 176.094 0.005 0.000 1.077 60 V CA -1.672 60.631 62.300 0.004 0.000 0.977 60 V CB 1.908 33.733 31.823 0.004 0.000 1.039 60 V HN 0.237 nan 8.190 nan 0.000 0.441 61 K N 1.534 121.938 120.400 0.006 0.000 2.164 61 K HA 0.734 4.788 4.320 -0.443 0.000 0.258 61 K C -0.583 176.022 176.600 0.008 0.000 0.951 61 K CA -0.399 55.893 56.287 0.007 0.000 0.844 61 K CB 1.943 34.448 32.500 0.008 0.000 1.099 61 K HN 0.985 nan 8.250 nan 0.000 0.435 62 T N 0.781 115.341 114.554 0.010 0.000 2.883 62 T HA 0.299 4.384 4.350 -0.443 0.000 0.301 62 T C -1.284 173.424 174.700 0.014 0.000 1.158 62 T CA -0.876 61.231 62.100 0.011 0.000 1.007 62 T CB 1.108 69.982 68.868 0.009 0.000 1.186 62 T HN 0.410 nan 8.240 nan 0.000 0.499 63 K N 1.167 121.577 120.400 0.017 0.000 2.154 63 K HA 0.650 4.704 4.320 -0.443 0.000 0.264 63 K C 0.289 176.903 176.600 0.023 0.000 1.008 63 K CA -0.530 55.771 56.287 0.023 0.000 0.937 63 K CB 1.224 33.741 32.500 0.029 0.000 1.002 63 K HN 0.754 nan 8.250 nan 0.000 0.469 64 G N 0.114 108.931 108.800 0.028 0.000 2.788 64 G HA2 0.531 4.225 3.960 -0.443 0.000 0.293 64 G HA3 0.531 4.225 3.960 -0.443 0.000 0.293 64 G C -1.501 173.422 174.900 0.037 0.000 1.392 64 G CA -0.542 44.571 45.100 0.022 0.000 0.810 64 G HN 0.354 nan 8.290 nan 0.000 0.508 65 V N 0.265 120.188 119.914 0.015 0.000 2.815 65 V HA 0.694 4.549 4.120 -0.443 0.000 0.314 65 V C -1.209 174.899 176.094 0.024 0.000 1.064 65 V CA -0.575 61.741 62.300 0.026 0.000 0.952 65 V CB 2.050 33.801 31.823 -0.118 0.000 1.020 65 V HN 0.744 nan 8.190 nan 0.000 0.439 66 D N 2.528 122.973 120.400 0.076 0.000 2.479 66 D HA 0.339 4.713 4.640 -0.443 0.000 0.246 66 D C -0.692 175.665 176.300 0.095 0.000 1.336 66 D CA -0.331 53.704 54.000 0.058 0.000 0.967 66 D CB 1.285 42.116 40.800 0.052 0.000 1.275 66 D HN 0.432 nan 8.370 nan 0.000 0.577 67 I N 4.184 124.791 120.570 0.062 0.000 2.213 67 I HA 0.034 3.938 4.170 -0.443 0.000 0.295 67 I C 2.019 178.167 176.117 0.051 0.000 1.172 67 I CA -0.113 61.239 61.300 0.086 0.000 1.443 67 I CB 0.260 38.287 38.000 0.045 0.000 1.491 67 I HN 0.403 nan 8.210 nan 0.000 0.652 68 T N -0.912 113.673 114.554 0.051 0.000 2.803 68 T HA -0.217 3.867 4.350 -0.443 0.000 0.269 68 T C 1.367 176.069 174.700 0.005 0.000 1.052 68 T CA 1.202 63.316 62.100 0.024 0.000 1.136 68 T CB -0.176 68.704 68.868 0.021 0.000 0.864 68 T HN 0.368 nan 8.240 nan 0.000 0.467 69 D N 1.182 121.583 120.400 0.002 0.000 2.354 69 D HA 0.006 4.381 4.640 -0.443 0.000 0.216 69 D C 1.715 177.974 176.300 -0.070 0.000 0.970 69 D CA 0.338 54.316 54.000 -0.035 0.000 0.905 69 D CB -0.435 40.342 40.800 -0.039 0.000 0.903 69 D HN 0.447 nan 8.370 nan 0.000 0.508 70 L N 0.273 121.476 121.223 -0.033 0.000 2.549 70 L HA -0.100 3.974 4.340 -0.443 0.000 0.230 70 L C 1.420 178.273 176.870 -0.029 0.000 1.162 70 L CA 0.603 55.432 54.840 -0.018 0.000 0.834 70 L CB -0.160 41.928 42.059 0.048 0.000 0.947 70 L HN 0.057 nan 8.230 nan 0.000 0.452 71 N N -0.368 118.310 118.700 -0.036 0.000 2.254 71 N HA 0.038 4.512 4.740 -0.443 0.000 0.190 71 N C 0.109 175.586 175.510 -0.054 0.000 1.107 71 N CA 0.227 53.257 53.050 -0.032 0.000 0.869 71 N CB 0.399 38.876 38.487 -0.017 0.000 0.983 71 N HN 0.326 nan 8.380 nan 0.000 0.487 72 N N 1.118 119.770 118.700 -0.081 0.000 2.806 72 N HA 0.306 4.780 4.740 -0.443 0.000 0.315 72 N C -0.683 174.742 175.510 -0.142 0.000 1.738 72 N CA 0.027 53.024 53.050 -0.088 0.000 0.993 72 N CB 1.216 39.662 38.487 -0.067 0.000 1.324 72 N HN 0.141 nan 8.380 nan 0.000 0.493 73 I N 0.443 120.910 120.570 -0.172 0.000 2.465 73 I HA 0.405 4.310 4.170 -0.443 0.000 0.291 73 I C -0.521 175.492 176.117 -0.173 0.000 1.014 73 I CA -1.020 60.125 61.300 -0.258 0.000 1.093 73 I CB 2.526 40.245 38.000 -0.469 0.000 1.267 73 I HN -0.264 nan 8.210 nan 0.000 0.431 74 V N 7.135 126.955 119.914 -0.156 0.000 2.443 74 V HA 0.445 4.299 4.120 -0.443 0.000 0.293 74 V C -0.118 175.920 176.094 -0.093 0.000 1.021 74 V CA -0.410 61.832 62.300 -0.096 0.000 0.848 74 V CB 1.946 33.728 31.823 -0.067 0.000 0.998 74 V HN 0.476 nan 8.190 nan 0.000 0.424 75 I N 5.780 126.311 120.570 -0.064 0.000 2.331 75 I HA 0.454 4.358 4.170 -0.443 0.000 0.292 75 I C -0.328 175.779 176.117 -0.016 0.000 0.998 75 I CA -0.335 60.941 61.300 -0.039 0.000 1.267 75 I CB 1.521 39.519 38.000 -0.004 0.000 1.386 75 I HN 0.416 nan 8.210 nan 0.000 0.476 76 I N 6.245 126.808 120.570 -0.012 0.000 2.321 76 I HA 0.194 4.098 4.170 -0.443 0.000 0.291 76 I C 0.065 176.189 176.117 0.012 0.000 0.998 76 I CA -0.427 60.869 61.300 -0.006 0.000 1.227 76 I CB 1.028 39.016 38.000 -0.019 0.000 1.368 76 I HN 0.546 nan 8.210 nan 0.000 0.466 77 N N 7.262 125.977 118.700 0.025 0.000 2.420 77 N HA 0.281 4.756 4.740 -0.443 0.000 0.249 77 N C 0.686 176.224 175.510 0.046 0.000 1.033 77 N CA -0.101 52.977 53.050 0.047 0.000 0.944 77 N CB 1.299 39.825 38.487 0.065 0.000 1.113 77 N HN 0.594 nan 8.380 nan 0.000 0.502 78 I N 3.818 124.417 120.570 0.048 0.000 3.111 78 I HA -0.054 3.850 4.170 -0.443 0.000 0.272 78 I C 0.711 176.878 176.117 0.084 0.000 1.268 78 I CA 0.377 61.700 61.300 0.037 0.000 1.467 78 I CB -0.110 37.916 38.000 0.043 0.000 1.087 78 I HN 0.545 nan 8.210 nan 0.000 0.467 79 L N -1.370 119.925 121.223 0.119 0.000 1.437 79 L HA -0.338 3.737 4.340 -0.443 0.000 0.353 79 L C 0.963 177.947 176.870 0.190 0.000 1.016 79 L CA -0.091 54.846 54.840 0.161 0.000 1.221 79 L CB -0.652 41.540 42.059 0.222 0.000 0.476 79 L HN 0.283 nan 8.230 nan 0.000 0.219 80 R N -1.231 119.377 120.500 0.181 0.000 3.923 80 R HA -0.333 3.741 4.340 -0.443 0.000 0.400 80 R C 1.093 177.650 176.300 0.428 0.000 0.241 80 R CA 1.540 57.780 56.100 0.233 0.000 1.284 80 R CB -1.677 28.766 30.300 0.239 0.000 1.006 80 R HN 1.053 nan 8.270 nan 0.000 0.559 81 A N 0.454 123.531 122.820 0.428 0.000 2.076 81 A HA -0.018 4.036 4.320 -0.443 0.000 0.220 81 A C 2.217 179.941 177.584 0.233 0.000 1.160 81 A CA 2.403 54.637 52.037 0.328 0.000 0.653 81 A CB -0.685 18.444 19.000 0.216 0.000 0.801 81 A HN 0.703 nan 8.150 nan 0.000 0.455 82 A N -0.492 122.447 122.820 0.198 0.000 2.015 82 A HA 0.073 4.127 4.320 -0.443 0.000 0.219 82 A C 2.134 179.801 177.584 0.138 0.000 1.163 82 A CA 1.433 53.555 52.037 0.141 0.000 0.646 82 A CB -0.817 18.252 19.000 0.115 0.000 0.806 82 A HN 0.363 nan 8.150 nan 0.000 0.448 83 V N 0.766 120.787 119.914 0.179 0.000 2.233 83 V HA -0.267 3.587 4.120 -0.443 0.000 0.252 83 V C 0.045 176.217 176.094 0.131 0.000 1.063 83 V CA 2.870 65.265 62.300 0.159 0.000 1.032 83 V CB -1.746 30.197 31.823 0.199 0.000 0.645 83 V HN 0.412 nan 8.190 nan 0.000 0.446 84 P HA -0.132 nan 4.420 nan 0.000 0.216 84 P C 1.835 179.163 177.300 0.047 0.000 1.150 84 P CA 1.110 64.263 63.100 0.088 0.000 0.837 84 P CB -0.065 31.680 31.700 0.074 0.000 0.786 85 L N -0.635 120.618 121.223 0.050 0.000 2.056 85 L HA -0.094 3.981 4.340 -0.443 0.000 0.207 85 L C 2.153 179.044 176.870 0.035 0.000 1.078 85 L CA 1.752 56.610 54.840 0.030 0.000 0.749 85 L CB -1.150 40.933 42.059 0.040 0.000 0.901 85 L HN -0.200 nan 8.230 nan 0.000 0.433 86 V N -0.174 119.772 119.914 0.053 0.000 2.407 86 V HA -0.260 3.594 4.120 -0.443 0.000 0.248 86 V C 2.621 178.741 176.094 0.042 0.000 1.055 86 V CA 1.695 64.025 62.300 0.051 0.000 1.049 86 V CB -0.675 31.184 31.823 0.060 0.000 0.662 86 V HN 0.545 nan 8.190 nan 0.000 0.455 87 E N 1.257 121.483 120.200 0.043 0.000 2.085 87 E HA -0.172 3.913 4.350 -0.443 0.000 0.194 87 E C 2.191 178.797 176.600 0.009 0.000 0.994 87 E CA 1.907 58.325 56.400 0.031 0.000 0.801 87 E CB -0.881 28.842 29.700 0.038 0.000 0.743 87 E HN 0.468 nan 8.360 nan 0.000 0.453 88 G N 0.539 109.339 108.800 0.000 0.000 2.402 88 G HA2 -0.209 3.485 3.960 -0.443 0.000 0.216 88 G HA3 -0.209 3.485 3.960 -0.443 0.000 0.216 88 G C 1.658 176.531 174.900 -0.046 0.000 1.162 88 G CA 0.887 45.971 45.100 -0.027 0.000 0.777 88 G HN 0.308 nan 8.290 nan 0.000 0.539 89 L N -0.051 121.163 121.223 -0.016 0.000 2.017 89 L HA -0.039 4.036 4.340 -0.443 0.000 0.208 89 L C 2.937 179.820 176.870 0.022 0.000 1.073 89 L CA 0.656 55.497 54.840 0.002 0.000 0.745 89 L CB -0.432 41.673 42.059 0.076 0.000 0.894 89 L HN 0.190 nan 8.230 nan 0.000 0.432 90 L N -0.464 120.783 121.223 0.042 0.000 2.079 90 L HA -0.221 3.853 4.340 -0.443 0.000 0.210 90 L C 2.680 179.549 176.870 -0.002 0.000 1.081 90 L CA 1.056 55.926 54.840 0.051 0.000 0.752 90 L CB -0.574 41.509 42.059 0.040 0.000 0.896 90 L HN 0.219 nan 8.230 nan 0.000 0.433 91 K N 0.167 120.543 120.400 -0.041 0.000 2.209 91 K HA -0.087 3.968 4.320 -0.443 0.000 0.204 91 K C 2.082 178.602 176.600 -0.134 0.000 1.048 91 K CA 1.375 57.622 56.287 -0.066 0.000 0.940 91 K CB -0.420 32.042 32.500 -0.063 0.000 0.729 91 K HN 0.318 nan 8.250 nan 0.000 0.451 92 A N 0.135 122.809 122.820 -0.242 0.000 1.930 92 A HA 0.037 4.092 4.320 -0.443 0.000 0.215 92 A C 0.740 177.943 177.584 -0.636 0.000 1.176 92 A CA 0.559 52.296 52.037 -0.500 0.000 0.632 92 A CB -0.124 18.422 19.000 -0.758 0.000 0.819 92 A HN 0.192 nan 8.150 nan 0.000 0.445 93 F N -0.569 119.341 119.950 -0.066 0.000 2.371 93 F HA 0.331 4.627 4.527 -0.385 0.000 0.343 93 F C -1.847 173.922 175.800 -0.051 0.000 1.150 93 F CA -1.954 56.003 58.000 -0.072 0.000 1.220 93 F CB 1.182 40.121 39.000 -0.101 0.000 1.475 93 F HN 0.073 nan 8.300 nan 0.000 0.521 94 P HA -0.222 nan 4.420 nan 0.000 0.217 94 P C 0.676 178.006 177.300 0.050 0.000 1.151 94 P CA 1.680 64.805 63.100 0.042 0.000 0.849 94 P CB 0.141 31.852 31.700 0.017 0.000 0.787 95 K N -1.180 119.258 120.400 0.063 0.000 2.520 95 K HA 0.345 4.399 4.320 -0.443 0.000 0.205 95 K C 0.421 177.035 176.600 0.024 0.000 1.035 95 K CA -0.400 55.909 56.287 0.036 0.000 1.188 95 K CB 0.257 32.772 32.500 0.025 0.000 0.894 95 K HN 0.076 nan 8.250 nan 0.000 0.497 96 A N 1.528 124.375 122.820 0.045 0.000 2.327 96 A HA 0.340 4.394 4.320 -0.443 0.000 0.283 96 A C -0.095 177.489 177.584 -0.002 0.000 1.127 96 A CA -0.478 51.560 52.037 0.003 0.000 0.810 96 A CB 0.448 19.461 19.000 0.022 0.000 1.066 96 A HN 0.259 nan 8.150 nan 0.000 0.492 97 R N 0.328 120.814 120.500 -0.024 0.000 2.543 97 R HA 0.490 4.564 4.340 -0.443 0.000 0.268 97 R C -0.200 176.093 176.300 -0.012 0.000 1.067 97 R CA -0.374 55.718 56.100 -0.014 0.000 1.142 97 R CB 0.891 31.178 30.300 -0.022 0.000 1.110 97 R HN 0.855 nan 8.270 nan 0.000 0.549 98 Q N 0.339 120.139 119.800 -0.000 0.000 2.331 98 Q HA 0.517 4.592 4.340 -0.443 0.000 0.272 98 Q C -1.399 174.606 176.000 0.008 0.000 1.062 98 Q CA -0.707 55.099 55.803 0.006 0.000 0.806 98 Q CB 2.341 31.092 28.738 0.022 0.000 1.312 98 Q HN 0.798 nan 8.270 nan 0.000 0.431 99 G N 0.799 109.600 108.800 0.001 0.000 2.630 99 G HA2 0.686 4.381 3.960 -0.443 0.000 0.296 99 G HA3 0.686 4.381 3.960 -0.443 0.000 0.296 99 G C -1.210 173.693 174.900 0.006 0.000 1.285 99 G CA -0.376 44.721 45.100 -0.005 0.000 0.958 99 G HN 0.830 nan 8.290 nan 0.000 0.479 100 V N -1.514 118.401 119.914 0.001 0.000 2.709 100 V HA 0.786 4.640 4.120 -0.443 0.000 0.308 100 V C -0.855 175.208 176.094 -0.051 0.000 1.062 100 V CA -0.988 61.327 62.300 0.025 0.000 0.901 100 V CB 1.570 33.477 31.823 0.139 0.000 1.003 100 V HN 0.652 nan 8.190 nan 0.000 0.425 101 I N 5.081 125.614 120.570 -0.061 0.000 2.595 101 I HA 0.456 4.361 4.170 -0.443 0.000 0.275 101 I C 0.957 176.964 176.117 -0.183 0.000 1.092 101 I CA -0.460 60.761 61.300 -0.132 0.000 1.145 101 I CB 1.485 39.417 38.000 -0.112 0.000 1.276 101 I HN 0.909 nan 8.210 nan 0.000 0.497 102 G N 4.858 113.479 108.800 -0.297 0.000 2.367 102 G HA2 0.481 4.175 3.960 -0.443 0.000 0.282 102 G HA3 0.481 4.175 3.960 -0.443 0.000 0.282 102 G C -0.018 174.226 174.900 -1.094 0.000 1.140 102 G CA -0.031 44.617 45.100 -0.752 0.000 1.088 102 G HN 0.655 nan 8.290 nan 0.000 0.431 103 A N 2.538 125.074 122.820 -0.472 0.000 2.365 103 A HA 0.867 4.921 4.320 -0.443 0.000 0.318 103 A C -0.077 177.541 177.584 0.058 0.000 1.091 103 A CA -0.627 51.290 52.037 -0.199 0.000 0.763 103 A CB 1.855 20.799 19.000 -0.093 0.000 1.248 103 A HN 0.687 nan 8.150 nan 0.000 0.442 104 S N 0.928 116.746 115.700 0.197 0.000 2.736 104 S HA 0.451 4.656 4.470 -0.443 0.000 0.285 104 S C -0.161 174.565 174.600 0.211 0.000 1.163 104 S CA -0.770 57.578 58.200 0.247 0.000 1.025 104 S CB 1.249 64.660 63.200 0.353 0.000 1.030 104 S HN 0.941 nan 8.310 nan 0.000 0.486 105 R N 1.010 121.597 120.500 0.145 0.000 2.679 105 R HA 0.549 4.624 4.340 -0.443 0.000 0.269 105 R C -0.768 175.620 176.300 0.147 0.000 1.076 105 R CA -0.586 55.591 56.100 0.129 0.000 1.160 105 R CB 0.161 30.503 30.300 0.071 0.000 1.054 105 R HN 0.286 nan 8.270 nan 0.000 0.507 106 V N 2.754 122.762 119.914 0.157 0.000 2.408 106 V HA 0.078 3.933 4.120 -0.443 0.000 0.267 106 V C 0.138 176.295 176.094 0.104 0.000 1.047 106 V CA -0.472 61.910 62.300 0.137 0.000 0.937 106 V CB 0.907 32.823 31.823 0.155 0.000 0.999 106 V HN 0.720 nan 8.190 nan 0.000 0.472 107 E N 4.263 124.524 120.200 0.100 0.000 2.351 107 E HA 0.301 4.385 4.350 -0.443 0.000 0.266 107 E C -0.217 176.442 176.600 0.098 0.000 1.031 107 E CA 0.158 56.624 56.400 0.111 0.000 0.911 107 E CB 1.415 31.198 29.700 0.137 0.000 0.986 107 E HN 0.640 nan 8.360 nan 0.000 0.446 108 V N -0.036 119.936 119.914 0.097 0.000 3.049 108 V HA 0.454 4.308 4.120 -0.443 0.000 0.309 108 V C -0.466 175.674 176.094 0.078 0.000 1.148 108 V CA -1.157 61.189 62.300 0.077 0.000 0.990 108 V CB 2.623 34.484 31.823 0.065 0.000 1.039 108 V HN 0.382 nan 8.190 nan 0.000 0.430 109 D N 2.200 122.635 120.400 0.058 0.000 2.427 109 D HA 0.601 4.975 4.640 -0.443 0.000 0.226 109 D C 0.220 176.541 176.300 0.034 0.000 1.076 109 D CA 0.376 54.405 54.000 0.048 0.000 0.849 109 D CB 1.482 42.302 40.800 0.033 0.000 1.052 109 D HN 1.072 nan 8.370 nan 0.000 0.515 110 G N 2.550 111.369 108.800 0.032 0.000 2.521 110 G HA2 0.199 3.894 3.960 -0.443 0.000 0.323 110 G HA3 0.199 3.894 3.960 -0.443 0.000 0.323 110 G C 0.893 175.801 174.900 0.013 0.000 1.211 110 G CA -0.420 44.693 45.100 0.021 0.000 0.979 110 G HN 0.384 nan 8.290 nan 0.000 0.490 111 K N -0.360 120.044 120.400 0.007 0.000 2.025 111 K HA -0.003 4.052 4.320 -0.443 0.000 0.207 111 K C 0.726 177.325 176.600 -0.002 0.000 1.049 111 K CA 1.161 57.449 56.287 0.002 0.000 0.933 111 K CB 0.027 32.527 32.500 0.001 0.000 0.714 111 K HN 0.612 nan 8.250 nan 0.000 0.438 112 E N -0.109 120.087 120.200 -0.007 0.000 2.446 112 E HA 0.218 4.302 4.350 -0.443 0.000 0.251 112 E C -0.795 175.791 176.600 -0.024 0.000 1.087 112 E CA -0.773 55.616 56.400 -0.018 0.000 0.937 112 E CB 1.079 30.764 29.700 -0.026 0.000 1.254 112 E HN -0.246 nan 8.360 nan 0.000 0.479 113 V N 2.544 122.431 119.914 -0.044 0.000 2.470 113 V HA 0.146 4.001 4.120 -0.443 0.000 0.276 113 V C -2.060 173.976 176.094 -0.096 0.000 1.040 113 V CA -1.319 60.943 62.300 -0.063 0.000 1.008 113 V CB -0.039 31.730 31.823 -0.089 0.000 0.990 113 V HN 0.523 nan 8.190 nan 0.000 0.477 114 P HA 0.182 nan 4.420 nan 0.000 0.268 114 P C 0.249 177.450 177.300 -0.164 0.000 1.208 114 P CA -0.070 62.987 63.100 -0.071 0.000 0.777 114 P CB 0.715 32.404 31.700 -0.018 0.000 0.875 115 K N 0.671 121.008 120.400 -0.104 0.000 2.425 115 K HA 0.118 4.172 4.320 -0.443 0.000 0.201 115 K C -0.055 176.638 176.600 0.154 0.000 1.128 115 K CA 0.222 56.447 56.287 -0.104 0.000 1.000 115 K CB 0.533 33.007 32.500 -0.044 0.000 0.961 115 K HN 0.636 nan 8.250 nan 0.000 0.555 116 D N -0.326 120.125 120.400 0.084 0.000 2.706 116 D HA 0.142 4.516 4.640 -0.443 0.000 0.225 116 D C -0.791 175.542 176.300 0.054 0.000 1.241 116 D CA -0.529 53.525 54.000 0.091 0.000 0.784 116 D CB 1.293 42.139 40.800 0.075 0.000 1.521 116 D HN -0.274 nan 8.370 nan 0.000 0.461 117 M N 0.667 120.296 119.600 0.049 0.000 2.777 117 M HA 0.373 4.588 4.480 -0.443 0.000 0.307 117 M C -0.698 175.622 176.300 0.034 0.000 1.228 117 M CA -0.543 54.784 55.300 0.046 0.000 0.871 117 M CB 1.469 34.096 32.600 0.045 0.000 1.721 117 M HN 0.384 nan 8.290 nan 0.000 0.487 118 D N 1.433 121.867 120.400 0.057 0.000 2.280 118 D HA 0.512 4.886 4.640 -0.443 0.000 0.236 118 D C -1.310 175.009 176.300 0.032 0.000 1.082 118 D CA -0.123 53.886 54.000 0.015 0.000 0.834 118 D CB 1.363 42.222 40.800 0.099 0.000 1.100 118 D HN 0.193 nan 8.370 nan 0.000 0.486 119 V N 4.451 124.290 119.914 -0.125 0.000 2.513 119 V HA 0.419 4.273 4.120 -0.443 0.000 0.299 119 V C -0.741 175.205 176.094 -0.246 0.000 1.035 119 V CA -0.636 61.635 62.300 -0.048 0.000 0.889 119 V CB 1.279 33.084 31.823 -0.032 0.000 0.988 119 V HN 0.394 nan 8.190 nan 0.000 0.440 120 Y N 3.113 123.447 120.300 0.056 0.000 2.499 120 Y HA 0.592 4.876 4.550 -0.443 0.000 0.347 120 Y C -0.071 175.843 175.900 0.024 0.000 0.987 120 Y CA -1.243 56.889 58.100 0.052 0.000 1.044 120 Y CB 1.789 40.299 38.460 0.083 0.000 1.245 120 Y HN 0.332 nan 8.280 nan 0.000 0.461 121 I N 3.983 124.629 120.570 0.128 0.000 2.301 121 I HA 0.042 3.947 4.170 -0.443 0.000 0.292 121 I C 0.181 176.329 176.117 0.052 0.000 1.046 121 I CA -0.740 60.544 61.300 -0.027 0.000 1.282 121 I CB -0.036 37.932 38.000 -0.053 0.000 1.409 121 I HN 0.801 nan 8.210 nan 0.000 0.484 122 Y N 5.722 126.102 120.300 0.134 0.000 2.448 122 Y HA 0.190 4.474 4.550 -0.443 0.000 0.289 122 Y C 0.122 176.140 175.900 0.196 0.000 1.114 122 Y CA -0.314 57.868 58.100 0.137 0.000 1.235 122 Y CB -0.325 38.202 38.460 0.112 0.000 1.045 122 Y HN 0.412 nan 8.280 nan 0.000 0.554 123 Y N 1.452 121.733 120.300 -0.032 0.000 2.441 123 Y HA 0.547 4.831 4.550 -0.444 0.000 0.334 123 Y C -1.396 174.467 175.900 -0.061 0.000 1.061 123 Y CA -2.370 55.757 58.100 0.044 0.000 1.032 123 Y CB 1.625 40.195 38.460 0.183 0.000 1.266 123 Y HN -0.015 nan 8.280 nan 0.000 0.441 124 K N 5.193 125.175 120.400 -0.696 0.000 2.507 124 K HA 0.589 4.643 4.320 -0.443 0.000 0.251 124 K C -2.010 174.188 176.600 -0.669 0.000 0.943 124 K CA -0.858 55.103 56.287 -0.544 0.000 0.794 124 K CB 1.342 33.682 32.500 -0.267 0.000 1.188 124 K HN 0.535 nan 8.250 nan 0.000 0.428 125 K N 5.929 126.034 120.400 -0.492 0.000 2.729 125 K HA 0.318 4.372 4.320 -0.443 0.000 0.269 125 K C -1.451 175.066 176.600 -0.138 0.000 1.065 125 K CA -0.480 55.629 56.287 -0.298 0.000 1.000 125 K CB 0.400 32.743 32.500 -0.261 0.000 1.283 125 K HN 0.654 nan 8.250 nan 0.000 0.491 126 I N 0.582 121.090 120.570 -0.102 0.000 2.785 126 I HA 0.785 4.690 4.170 -0.443 0.000 0.302 126 I C -2.144 173.947 176.117 -0.043 0.000 1.069 126 I CA -2.385 58.877 61.300 -0.063 0.000 1.045 126 I CB 1.661 39.621 38.000 -0.066 0.000 1.236 126 I HN 0.346 nan 8.210 nan 0.000 0.429 127 P HA 0.190 nan 4.420 nan 0.000 0.293 127 P C -1.104 176.180 177.300 -0.027 0.000 1.298 127 P CA -0.329 62.756 63.100 -0.024 0.000 0.757 127 P CB 0.354 32.042 31.700 -0.021 0.000 1.262 128 D N 0.399 120.784 120.400 -0.024 0.000 2.316 128 D HA 0.213 4.587 4.640 -0.443 0.000 0.245 128 D C -0.261 176.023 176.300 -0.027 0.000 1.171 128 D CA -0.035 53.951 54.000 -0.024 0.000 0.856 128 D CB 0.319 41.107 40.800 -0.020 0.000 1.090 128 D HN 0.177 nan 8.370 nan 0.000 0.476 129 I N 4.341 124.894 120.570 -0.028 0.000 2.281 129 I HA 0.125 4.029 4.170 -0.443 0.000 0.293 129 I C 0.763 176.865 176.117 -0.026 0.000 1.085 129 I CA -0.404 60.879 61.300 -0.029 0.000 1.257 129 I CB 0.407 38.389 38.000 -0.029 0.000 1.430 129 I HN 0.008 nan 8.210 nan 0.000 0.489 130 R N 5.536 126.020 120.500 -0.027 0.000 2.345 130 R HA 0.325 4.399 4.340 -0.443 0.000 0.331 130 R C 0.470 176.756 176.300 -0.024 0.000 1.067 130 R CA -0.365 55.721 56.100 -0.024 0.000 0.962 130 R CB 0.320 30.605 30.300 -0.024 0.000 0.987 130 R HN 0.711 nan 8.270 nan 0.000 0.451 131 A N 3.145 125.951 122.820 -0.023 0.000 2.586 131 A HA -0.053 4.001 4.320 -0.443 0.000 0.231 131 A C 0.681 178.250 177.584 -0.025 0.000 1.055 131 A CA 0.364 52.386 52.037 -0.025 0.000 0.756 131 A CB 0.022 19.006 19.000 -0.026 0.000 0.988 131 A HN 0.975 nan 8.150 nan 0.000 0.509 132 K N -0.427 119.957 120.400 -0.027 0.000 3.495 132 K HA -0.235 3.819 4.320 -0.443 0.000 0.315 132 K C 0.707 177.296 176.600 -0.020 0.000 1.301 132 K CA 1.372 57.645 56.287 -0.024 0.000 0.985 132 K CB -1.640 30.845 32.500 -0.025 0.000 1.244 132 K HN 0.487 nan 8.250 nan 0.000 0.433 133 V N -0.176 119.725 119.914 -0.021 0.000 3.090 133 V HA 0.040 3.894 4.120 -0.443 0.000 0.237 133 V C 0.543 176.619 176.094 -0.030 0.000 1.209 133 V CA 0.423 62.709 62.300 -0.023 0.000 1.209 133 V CB 0.362 32.171 31.823 -0.024 0.000 0.971 133 V HN 0.152 nan 8.190 nan 0.000 0.477 134 D N 2.029 122.409 120.400 -0.032 0.000 2.304 134 D HA 0.209 4.583 4.640 -0.443 0.000 0.250 134 D C -0.378 175.898 176.300 -0.039 0.000 1.107 134 D CA 0.090 54.063 54.000 -0.045 0.000 0.885 134 D CB 0.589 41.362 40.800 -0.046 0.000 1.192 134 D HN 0.222 nan 8.370 nan 0.000 0.436 135 N N 1.541 120.198 118.700 -0.072 0.000 2.462 135 N HA 0.148 4.622 4.740 -0.443 0.000 0.242 135 N C -0.581 174.879 175.510 -0.083 0.000 1.010 135 N CA -0.289 52.728 53.050 -0.056 0.000 0.939 135 N CB 1.616 40.020 38.487 -0.139 0.000 1.127 135 N HN 0.101 nan 8.380 nan 0.000 0.509 136 V N 4.022 123.933 119.914 -0.005 0.000 2.465 136 V HA 0.378 4.232 4.120 -0.443 0.000 0.279 136 V C 0.593 176.692 176.094 0.009 0.000 1.045 136 V CA -0.435 61.852 62.300 -0.022 0.000 0.938 136 V CB 1.012 32.833 31.823 -0.004 0.000 0.986 136 V HN 0.438 nan 8.190 nan 0.000 0.467 137 I N 6.152 126.690 120.570 -0.055 0.000 2.382 137 I HA 0.466 4.370 4.170 -0.443 0.000 0.285 137 I C -0.481 175.633 176.117 -0.006 0.000 1.007 137 I CA -0.255 61.025 61.300 -0.033 0.000 1.142 137 I CB 1.471 39.388 38.000 -0.138 0.000 1.289 137 I HN 0.419 nan 8.210 nan 0.000 0.453 138 I N 5.723 126.308 120.570 0.025 0.000 2.336 138 I HA 0.591 4.495 4.170 -0.443 0.000 0.292 138 I C 0.295 176.435 176.117 0.037 0.000 0.991 138 I CA -0.402 60.909 61.300 0.018 0.000 1.227 138 I CB 1.633 39.636 38.000 0.005 0.000 1.366 138 I HN 0.581 nan 8.210 nan 0.000 0.466 139 A N 4.636 127.479 122.820 0.038 0.000 2.337 139 A HA 0.739 4.793 4.320 -0.443 0.000 0.329 139 A C -1.112 176.505 177.584 0.057 0.000 1.146 139 A CA -0.343 51.724 52.037 0.051 0.000 0.800 139 A CB 1.310 20.340 19.000 0.050 0.000 1.220 139 A HN 0.685 nan 8.150 nan 0.000 0.472 140 D N 2.033 122.471 120.400 0.064 0.000 2.688 140 D HA 0.395 4.770 4.640 -0.443 0.000 0.210 140 D C -2.382 173.961 176.300 0.072 0.000 1.333 140 D CA -0.986 53.055 54.000 0.068 0.000 0.920 140 D CB 2.024 42.858 40.800 0.056 0.000 1.554 140 D HN 0.079 nan 8.370 nan 0.000 0.579 141 P HA -0.079 nan 4.420 nan 0.000 0.216 141 P C 0.116 177.463 177.300 0.077 0.000 1.154 141 P CA 1.289 64.437 63.100 0.080 0.000 0.865 141 P CB 0.200 31.963 31.700 0.106 0.000 0.789 142 M N -0.903 118.740 119.600 0.071 0.000 2.393 142 M HA 0.362 4.576 4.480 -0.443 0.000 0.316 142 M C -0.515 175.808 176.300 0.038 0.000 1.087 142 M CA -0.645 54.687 55.300 0.054 0.000 0.937 142 M CB 2.207 34.831 32.600 0.040 0.000 1.668 142 M HN -0.223 nan 8.290 nan 0.000 0.438 143 I N 1.699 122.291 120.570 0.037 0.000 2.466 143 I HA 0.440 4.345 4.170 -0.443 0.000 0.279 143 I C 0.567 176.706 176.117 0.036 0.000 1.033 143 I CA -0.246 61.074 61.300 0.032 0.000 1.123 143 I CB 1.700 39.721 38.000 0.035 0.000 1.237 143 I HN 0.880 nan 8.210 nan 0.000 0.460 144 A N 3.981 126.818 122.820 0.028 0.000 2.054 144 A HA 0.040 4.095 4.320 -0.443 0.000 0.221 144 A C 1.838 179.507 177.584 0.142 0.000 1.587 144 A CA 1.189 53.256 52.037 0.050 0.000 0.664 144 A CB -0.496 18.489 19.000 -0.026 0.000 1.248 144 A HN 0.600 nan 8.150 nan 0.000 0.527 145 T N -3.666 110.968 114.554 0.134 0.000 3.107 145 T HA 0.453 4.537 4.350 -0.443 0.000 0.249 145 T C 1.034 175.817 174.700 0.139 0.000 1.096 145 T CA 1.159 63.416 62.100 0.262 0.000 1.012 145 T CB 0.355 69.334 68.868 0.186 0.000 0.977 145 T HN 1.888 nan 8.240 nan 0.000 0.527 146 A N 0.639 123.494 122.820 0.058 0.000 3.420 146 A HA -0.267 3.787 4.320 -0.443 0.000 0.269 146 A C 1.919 179.515 177.584 0.019 0.000 1.122 146 A CA 1.412 53.455 52.037 0.009 0.000 1.023 146 A CB -2.640 16.326 19.000 -0.056 0.000 1.099 146 A HN 0.602 nan 8.150 nan 0.000 0.860 147 S N -0.921 114.801 115.700 0.037 0.000 2.383 147 S HA -0.153 4.051 4.470 -0.443 0.000 0.229 147 S C 1.911 176.518 174.600 0.012 0.000 1.030 147 S CA 2.099 60.315 58.200 0.027 0.000 1.002 147 S CB -0.417 62.803 63.200 0.034 0.000 0.829 147 S HN 0.858 nan 8.310 nan 0.000 0.467 148 T N 2.472 117.035 114.554 0.016 0.000 2.701 148 T HA 0.004 4.089 4.350 -0.443 0.000 0.263 148 T C 1.908 176.610 174.700 0.003 0.000 1.040 148 T CA 1.047 63.154 62.100 0.011 0.000 1.147 148 T CB -0.266 68.615 68.868 0.023 0.000 0.865 148 T HN 0.186 nan 8.240 nan 0.000 0.426 149 M N 0.981 120.586 119.600 0.008 0.000 2.108 149 M HA 0.001 4.215 4.480 -0.443 0.000 0.261 149 M C 2.308 178.605 176.300 -0.005 0.000 1.066 149 M CA 1.398 56.698 55.300 -0.000 0.000 1.107 149 M CB -1.437 31.165 32.600 0.004 0.000 1.356 149 M HN 0.253 nan 8.290 nan 0.000 0.406 150 L N -0.746 120.490 121.223 0.020 0.000 2.046 150 L HA -0.242 3.832 4.340 -0.443 0.000 0.208 150 L C 2.496 179.384 176.870 0.030 0.000 1.077 150 L CA 1.128 56.004 54.840 0.059 0.000 0.747 150 L CB -0.781 41.320 42.059 0.071 0.000 0.896 150 L HN 0.205 nan 8.230 nan 0.000 0.432 151 K N 0.191 120.590 120.400 -0.002 0.000 2.057 151 K HA -0.120 3.934 4.320 -0.443 0.000 0.207 151 K C 1.834 178.414 176.600 -0.033 0.000 1.049 151 K CA 1.331 57.603 56.287 -0.025 0.000 0.931 151 K CB -0.397 32.073 32.500 -0.049 0.000 0.714 151 K HN 0.054 nan 8.250 nan 0.000 0.440 152 V N 0.863 120.753 119.914 -0.039 0.000 2.270 152 V HA -0.212 3.643 4.120 -0.443 0.000 0.245 152 V C 2.298 178.353 176.094 -0.065 0.000 1.043 152 V CA 1.716 63.985 62.300 -0.053 0.000 1.014 152 V CB -0.446 31.348 31.823 -0.048 0.000 0.645 152 V HN 0.254 nan 8.190 nan 0.000 0.447 153 L N 0.010 121.179 121.223 -0.090 0.000 2.079 153 L HA -0.246 3.828 4.340 -0.443 0.000 0.210 153 L C 2.575 179.372 176.870 -0.123 0.000 1.081 153 L CA 1.888 56.620 54.840 -0.181 0.000 0.752 153 L CB -0.644 41.201 42.059 -0.356 0.000 0.896 153 L HN 0.456 nan 8.230 nan 0.000 0.433 154 E N 0.717 120.905 120.200 -0.021 0.000 2.284 154 E HA -0.277 3.807 4.350 -0.443 0.000 0.200 154 E C 1.416 178.025 176.600 0.016 0.000 1.008 154 E CA 1.739 58.166 56.400 0.045 0.000 0.829 154 E CB 0.191 29.913 29.700 0.036 0.000 0.744 154 E HN 0.744 nan 8.360 nan 0.000 0.491 155 E N -2.036 118.151 120.200 -0.021 0.000 2.676 155 E HA 0.055 4.139 4.350 -0.443 0.000 0.225 155 E C 1.346 177.926 176.600 -0.033 0.000 0.944 155 E CA 0.026 56.414 56.400 -0.021 0.000 1.156 155 E CB 0.503 30.187 29.700 -0.027 0.000 1.117 155 E HN 0.032 nan 8.360 nan 0.000 0.523 156 V N 0.909 120.792 119.914 -0.052 0.000 2.649 156 V HA -0.129 3.725 4.120 -0.443 0.000 0.248 156 V C 2.231 178.306 176.094 -0.032 0.000 1.054 156 V CA 1.148 63.419 62.300 -0.048 0.000 1.073 156 V CB 0.297 32.082 31.823 -0.063 0.000 0.699 156 V HN 0.201 nan 8.190 nan 0.000 0.463 157 V N 0.134 120.026 119.914 -0.037 0.000 2.407 157 V HA -0.287 3.567 4.120 -0.443 0.000 0.248 157 V C 2.430 178.532 176.094 0.013 0.000 1.055 157 V CA 1.887 64.194 62.300 0.011 0.000 1.049 157 V CB -0.804 31.050 31.823 0.051 0.000 0.662 157 V HN 0.556 nan 8.190 nan 0.000 0.455 158 K N 0.765 121.169 120.400 0.008 0.000 2.059 158 K HA -0.231 3.823 4.320 -0.443 0.000 0.212 158 K C 2.157 178.751 176.600 -0.009 0.000 1.050 158 K CA 1.781 58.069 56.287 0.002 0.000 0.927 158 K CB -0.508 31.990 32.500 -0.003 0.000 0.714 158 K HN 0.496 nan 8.250 nan 0.000 0.447 159 A N 1.441 124.252 122.820 -0.015 0.000 2.216 159 A HA -0.149 3.906 4.320 -0.443 0.000 0.214 159 A C 0.522 178.093 177.584 -0.022 0.000 1.160 159 A CA 0.851 52.877 52.037 -0.019 0.000 0.725 159 A CB -0.730 18.257 19.000 -0.022 0.000 0.784 159 A HN 0.611 nan 8.150 nan 0.000 0.472 160 N N -1.203 117.483 118.700 -0.023 0.000 2.642 160 N HA -0.112 4.363 4.740 -0.443 0.000 0.269 160 N C -2.768 172.722 175.510 -0.032 0.000 1.073 160 N CA 0.508 53.534 53.050 -0.040 0.000 0.748 160 N CB -0.793 37.664 38.487 -0.049 0.000 0.894 160 N HN 0.265 nan 8.380 nan 0.000 0.548 161 P HA 0.063 nan 4.420 nan 0.000 0.274 161 P C 0.645 177.945 177.300 -0.000 0.000 1.256 161 P CA -0.496 62.602 63.100 -0.003 0.000 0.795 161 P CB 0.655 32.365 31.700 0.016 0.000 1.038 162 K N 0.397 120.799 120.400 0.003 0.000 2.026 162 K HA -0.080 3.974 4.320 -0.443 0.000 0.208 162 K C 0.299 176.926 176.600 0.046 0.000 1.048 162 K CA 1.424 57.717 56.287 0.009 0.000 0.929 162 K CB 0.152 32.653 32.500 0.001 0.000 0.713 162 K HN 0.321 nan 8.250 nan 0.000 0.439 163 R N -0.632 119.908 120.500 0.067 0.000 2.764 163 R HA 0.484 4.559 4.340 -0.443 0.000 0.270 163 R C -1.160 175.219 176.300 0.132 0.000 1.014 163 R CA -0.781 55.383 56.100 0.107 0.000 0.904 163 R CB 1.836 32.140 30.300 0.007 0.000 1.236 163 R HN 0.009 nan 8.270 nan 0.000 0.466 164 I N 2.124 122.780 120.570 0.142 0.000 2.497 164 I HA 0.310 4.214 4.170 -0.443 0.000 0.284 164 I C -1.353 174.810 176.117 0.076 0.000 1.060 164 I CA -0.638 60.736 61.300 0.124 0.000 1.071 164 I CB 1.370 39.432 38.000 0.102 0.000 1.216 164 I HN 0.414 nan 8.210 nan 0.000 0.442 165 Y N 6.170 126.480 120.300 0.015 0.000 2.361 165 Y HA 0.589 4.879 4.550 -0.434 0.000 0.332 165 Y C 0.154 176.081 175.900 0.044 0.000 1.101 165 Y CA -0.561 57.574 58.100 0.057 0.000 1.137 165 Y CB 1.685 40.086 38.460 -0.099 0.000 1.207 165 Y HN 0.322 nan 8.280 nan 0.000 0.463 166 I N 3.246 123.974 120.570 0.264 0.000 2.474 166 I HA 0.515 4.419 4.170 -0.443 0.000 0.294 166 I C -1.179 175.072 176.117 0.224 0.000 1.005 166 I CA -1.012 60.390 61.300 0.170 0.000 1.113 166 I CB 1.768 39.833 38.000 0.109 0.000 1.289 166 I HN 0.211 nan 8.210 nan 0.000 0.436 167 V N 4.744 124.749 119.914 0.151 0.000 2.531 167 V HA 0.628 4.482 4.120 -0.443 0.000 0.301 167 V C -0.342 175.824 176.094 0.120 0.000 1.034 167 V CA -0.395 61.999 62.300 0.156 0.000 0.865 167 V CB 1.796 33.672 31.823 0.089 0.000 0.995 167 V HN 0.898 nan 8.190 nan 0.000 0.424 168 S N 4.228 120.007 115.700 0.132 0.000 2.607 168 S HA 0.656 4.861 4.470 -0.443 0.000 0.273 168 S C 0.149 174.805 174.600 0.094 0.000 1.148 168 S CA -0.827 57.432 58.200 0.097 0.000 0.833 168 S CB 1.886 65.139 63.200 0.088 0.000 1.130 168 S HN 0.261 nan 8.310 nan 0.000 0.470 169 I N 0.361 120.974 120.570 0.071 0.000 2.429 169 I HA 0.356 4.260 4.170 -0.443 0.000 0.247 169 I C 0.553 176.709 176.117 0.064 0.000 1.099 169 I CA 0.975 62.310 61.300 0.057 0.000 1.422 169 I CB -0.865 37.153 38.000 0.030 0.000 1.112 169 I HN 0.584 nan 8.210 nan 0.000 0.430 170 I N -0.091 120.518 120.570 0.066 0.000 2.619 170 I HA 0.292 4.197 4.170 -0.443 0.000 0.292 170 I C -0.707 175.447 176.117 0.061 0.000 1.100 170 I CA -0.210 61.128 61.300 0.063 0.000 1.043 170 I CB 2.279 40.318 38.000 0.064 0.000 1.239 170 I HN -0.141 nan 8.210 nan 0.000 0.420 171 S N 2.546 118.280 115.700 0.056 0.000 2.536 171 S HA 0.486 4.690 4.470 -0.443 0.000 0.287 171 S C -0.377 174.254 174.600 0.051 0.000 1.101 171 S CA -0.779 57.452 58.200 0.051 0.000 0.950 171 S CB 2.019 65.247 63.200 0.046 0.000 1.056 171 S HN 0.734 nan 8.310 nan 0.000 0.481 172 S N 0.730 116.466 115.700 0.061 0.000 2.592 172 S HA 0.254 4.458 4.470 -0.443 0.000 0.271 172 S C 0.966 175.611 174.600 0.075 0.000 1.326 172 S CA -0.509 57.739 58.200 0.079 0.000 1.024 172 S CB 0.865 64.136 63.200 0.119 0.000 0.921 172 S HN 0.859 nan 8.310 nan 0.000 0.527 173 E N 0.929 121.175 120.200 0.076 0.000 2.130 173 E HA -0.259 3.825 4.350 -0.443 0.000 0.196 173 E C 1.467 178.115 176.600 0.079 0.000 0.998 173 E CA 1.498 57.934 56.400 0.060 0.000 0.806 173 E CB -0.277 29.459 29.700 0.060 0.000 0.738 173 E HN 0.892 nan 8.360 nan 0.000 0.459 174 Y N 0.430 120.730 120.300 0.001 0.000 2.145 174 Y HA -0.105 4.179 4.550 -0.443 0.000 0.286 174 Y C 2.129 178.028 175.900 -0.002 0.000 1.145 174 Y CA 2.113 60.212 58.100 -0.002 0.000 1.148 174 Y CB -0.863 37.597 38.460 0.001 0.000 0.981 174 Y HN 0.066 nan 8.280 nan 0.000 0.507 175 G N -0.276 108.481 108.800 -0.072 0.000 2.433 175 G HA2 -0.249 3.446 3.960 -0.443 0.000 0.216 175 G HA3 -0.249 3.446 3.960 -0.443 0.000 0.216 175 G C 1.753 176.561 174.900 -0.152 0.000 1.186 175 G CA 1.656 46.662 45.100 -0.157 0.000 0.779 175 G HN 0.369 nan 8.290 nan 0.000 0.543 176 V N 1.822 121.691 119.914 -0.075 0.000 2.282 176 V HA -0.257 3.597 4.120 -0.443 0.000 0.249 176 V C 2.690 178.724 176.094 -0.100 0.000 1.057 176 V CA 2.086 64.349 62.300 -0.063 0.000 1.032 176 V CB -0.517 31.286 31.823 -0.033 0.000 0.645 176 V HN 0.352 nan 8.190 nan 0.000 0.447 177 N N -0.015 118.612 118.700 -0.123 0.000 2.188 177 N HA -0.152 4.322 4.740 -0.443 0.000 0.184 177 N C 1.857 177.258 175.510 -0.183 0.000 1.018 177 N CA 1.275 54.247 53.050 -0.130 0.000 0.858 177 N CB -0.338 38.089 38.487 -0.101 0.000 0.989 177 N HN 0.504 nan 8.380 nan 0.000 0.426 178 K N 0.814 121.033 120.400 -0.302 0.000 2.097 178 K HA -0.010 4.045 4.320 -0.443 0.000 0.206 178 K C 1.964 178.457 176.600 -0.179 0.000 1.049 178 K CA 0.795 56.894 56.287 -0.313 0.000 0.933 178 K CB 0.010 32.199 32.500 -0.518 0.000 0.717 178 K HN 0.097 nan 8.250 nan 0.000 0.442 179 I N 0.713 121.206 120.570 -0.129 0.000 2.162 179 I HA -0.260 3.644 4.170 -0.443 0.000 0.238 179 I C 2.055 178.145 176.117 -0.045 0.000 1.076 179 I CA 0.956 62.235 61.300 -0.036 0.000 1.353 179 I CB -0.180 37.809 38.000 -0.018 0.000 1.063 179 I HN 0.121 nan 8.210 nan 0.000 0.408 180 L N 0.705 121.879 121.223 -0.080 0.000 2.353 180 L HA -0.158 3.917 4.340 -0.443 0.000 0.220 180 L C 2.531 179.339 176.870 -0.104 0.000 1.133 180 L CA 1.257 56.039 54.840 -0.098 0.000 0.798 180 L CB -0.585 41.414 42.059 -0.099 0.000 0.922 180 L HN 0.396 nan 8.230 nan 0.000 0.445 181 S N -1.071 114.560 115.700 -0.114 0.000 2.478 181 S HA -0.080 4.124 4.470 -0.443 0.000 0.222 181 S C 1.851 176.360 174.600 -0.152 0.000 1.008 181 S CA 0.281 58.413 58.200 -0.113 0.000 0.928 181 S CB 0.161 63.297 63.200 -0.106 0.000 0.781 181 S HN 0.222 nan 8.310 nan 0.000 0.518 182 K N 0.964 121.228 120.400 -0.226 0.000 2.242 182 K HA 0.216 4.270 4.320 -0.443 0.000 0.200 182 K C -0.579 175.660 176.600 -0.601 0.000 1.050 182 K CA 0.504 56.524 56.287 -0.445 0.000 0.981 182 K CB -0.032 32.128 32.500 -0.566 0.000 0.795 182 K HN 0.529 nan 8.250 nan 0.000 0.477 183 Y N -0.177 120.041 120.300 -0.138 0.000 2.535 183 Y HA 0.322 4.607 4.550 -0.442 0.000 0.351 183 Y C -2.186 173.426 175.900 -0.479 0.000 1.050 183 Y CA -2.201 55.700 58.100 -0.332 0.000 1.168 183 Y CB 1.679 39.775 38.460 -0.606 0.000 1.116 183 Y HN 0.042 nan 8.280 nan 0.000 0.654 184 P HA -0.216 nan 4.420 nan 0.000 0.220 184 P C 1.185 178.447 177.300 -0.062 0.000 1.144 184 P CA 1.572 64.640 63.100 -0.053 0.000 0.800 184 P CB -0.143 31.574 31.700 0.029 0.000 0.772 185 F N -2.661 117.297 119.950 0.013 0.000 2.780 185 F HA 0.204 4.465 4.527 -0.443 0.000 0.299 185 F C 0.832 176.623 175.800 -0.015 0.000 1.146 185 F CA -0.516 57.476 58.000 -0.014 0.000 1.428 185 F CB -1.124 37.896 39.000 0.034 0.000 1.115 185 F HN -0.257 nan 8.300 nan 0.000 0.583 186 I N 1.131 121.366 120.570 -0.558 0.000 2.634 186 I HA -0.057 3.847 4.170 -0.443 0.000 0.284 186 I C -0.618 175.431 176.117 -0.114 0.000 1.124 186 I CA -0.191 60.926 61.300 -0.305 0.000 1.417 186 I CB 0.387 38.171 38.000 -0.359 0.000 1.396 186 I HN 0.017 nan 8.210 nan 0.000 0.571 187 Y N 6.341 126.538 120.300 -0.171 0.000 2.518 187 Y HA 0.253 4.537 4.550 -0.443 0.000 0.344 187 Y C -0.045 175.967 175.900 0.187 0.000 0.982 187 Y CA -0.790 57.290 58.100 -0.033 0.000 1.234 187 Y CB 0.902 39.108 38.460 -0.425 0.000 1.114 187 Y HN 0.338 nan 8.280 nan 0.000 0.515 188 L N 5.578 126.965 121.223 0.274 0.000 2.257 188 L HA 0.504 4.578 4.340 -0.443 0.000 0.290 188 L C -1.570 175.478 176.870 0.297 0.000 1.044 188 L CA -0.718 54.279 54.840 0.263 0.000 0.810 188 L CB -0.479 41.635 42.059 0.092 0.000 1.193 188 L HN 0.244 nan 8.230 nan 0.000 0.425 189 F N 3.558 123.632 119.950 0.206 0.000 2.443 189 F HA 0.731 4.990 4.527 -0.446 0.000 0.335 189 F C 0.698 176.580 175.800 0.137 0.000 1.104 189 F CA -0.299 57.822 58.000 0.203 0.000 1.013 189 F CB 2.056 41.159 39.000 0.171 0.000 1.136 189 F HN 0.516 nan 8.300 nan 0.000 0.470 190 T N 1.955 116.653 114.554 0.240 0.000 2.889 190 T HA 0.382 4.466 4.350 -0.443 0.000 0.315 190 T C 0.220 174.999 174.700 0.132 0.000 1.291 190 T CA -0.476 61.721 62.100 0.162 0.000 1.028 190 T CB 1.437 70.369 68.868 0.107 0.000 1.235 190 T HN 0.222 nan 8.240 nan 0.000 0.491 191 V N 1.722 121.701 119.914 0.108 0.000 2.649 191 V HA 0.519 4.373 4.120 -0.443 0.000 0.248 191 V C 1.012 177.146 176.094 0.067 0.000 1.054 191 V CA 1.331 63.684 62.300 0.089 0.000 1.073 191 V CB -0.224 31.643 31.823 0.073 0.000 0.699 191 V HN 0.984 nan 8.190 nan 0.000 0.463 192 A N -0.456 122.400 122.820 0.060 0.000 2.589 192 A HA 0.751 4.805 4.320 -0.443 0.000 0.296 192 A C -1.260 176.351 177.584 0.045 0.000 1.062 192 A CA -0.457 51.609 52.037 0.047 0.000 0.686 192 A CB 1.348 20.375 19.000 0.044 0.000 1.282 192 A HN 0.122 nan 8.150 nan 0.000 0.404 193 I N 2.353 122.944 120.570 0.035 0.000 2.390 193 I HA 0.271 4.176 4.170 -0.443 0.000 0.283 193 I C -0.978 175.160 176.117 0.035 0.000 1.016 193 I CA -0.617 60.703 61.300 0.034 0.000 1.151 193 I CB 1.508 39.521 38.000 0.022 0.000 1.293 193 I HN 0.514 nan 8.210 nan 0.000 0.458 194 D N 8.605 129.030 120.400 0.043 0.000 2.264 194 D HA 0.198 4.573 4.640 -0.443 0.000 0.249 194 D C -1.255 175.072 176.300 0.045 0.000 1.070 194 D CA -1.767 52.259 54.000 0.043 0.000 0.912 194 D CB 1.419 42.248 40.800 0.048 0.000 1.193 194 D HN 0.268 nan 8.370 nan 0.000 0.427 195 P HA -0.140 nan 4.420 nan 0.000 0.214 195 P C 0.075 177.401 177.300 0.043 0.000 1.162 195 P CA 1.442 64.565 63.100 0.038 0.000 0.879 195 P CB 0.516 32.233 31.700 0.028 0.000 0.786 196 E N -1.154 119.070 120.200 0.040 0.000 2.423 196 E HA 0.633 4.717 4.350 -0.443 0.000 0.269 196 E C -0.885 175.739 176.600 0.040 0.000 0.948 196 E CA -1.112 55.309 56.400 0.034 0.000 0.802 196 E CB 1.460 31.172 29.700 0.019 0.000 1.339 196 E HN -0.071 nan 8.360 nan 0.000 0.445 197 L N 1.262 122.499 121.223 0.023 0.000 2.319 197 L HA 0.460 4.534 4.340 -0.443 0.000 0.267 197 L C -0.205 176.683 176.870 0.030 0.000 1.011 197 L CA -1.161 53.699 54.840 0.033 0.000 0.818 197 L CB 1.592 43.654 42.059 0.004 0.000 1.316 197 L HN 0.697 nan 8.230 nan 0.000 0.432 198 N N -0.636 118.104 118.700 0.067 0.000 2.566 198 N HA 0.202 4.677 4.740 -0.443 0.000 0.299 198 N C 0.225 175.766 175.510 0.051 0.000 1.277 198 N CA -0.763 52.320 53.050 0.055 0.000 0.965 198 N CB 0.172 38.700 38.487 0.068 0.000 1.142 198 N HN 0.380 nan 8.380 nan 0.000 0.596 199 N N -0.373 118.350 118.700 0.039 0.000 2.364 199 N HA -0.090 4.384 4.740 -0.443 0.000 0.183 199 N C 0.388 175.935 175.510 0.062 0.000 1.022 199 N CA 0.930 53.999 53.050 0.033 0.000 0.883 199 N CB -0.034 38.465 38.487 0.019 0.000 0.965 199 N HN 0.595 nan 8.380 nan 0.000 0.438 200 K N -0.225 120.244 120.400 0.115 0.000 2.393 200 K HA 0.144 4.199 4.320 -0.443 0.000 0.193 200 K C 0.687 177.431 176.600 0.240 0.000 1.026 200 K CA 0.316 56.715 56.287 0.186 0.000 1.064 200 K CB 0.591 33.215 32.500 0.206 0.000 0.833 200 K HN 0.145 nan 8.250 nan 0.000 0.521 201 G N 1.206 110.109 108.800 0.172 0.000 2.164 201 G HA2 -0.242 3.453 3.960 -0.443 0.000 0.212 201 G HA3 -0.242 3.453 3.960 -0.443 0.000 0.212 201 G C -0.746 174.124 174.900 -0.050 0.000 1.031 201 G CA -0.476 44.654 45.100 0.050 0.000 0.730 201 G HN 0.157 nan 8.290 nan 0.000 0.501 202 Y N -0.462 119.850 120.300 0.020 0.000 2.387 202 Y HA 0.656 4.940 4.550 -0.443 0.000 0.336 202 Y C 1.262 177.178 175.900 0.026 0.000 1.067 202 Y CA -1.241 56.873 58.100 0.025 0.000 1.114 202 Y CB 1.064 39.533 38.460 0.015 0.000 1.208 202 Y HN 0.173 nan 8.280 nan 0.000 0.458 203 I N 4.560 125.201 120.570 0.117 0.000 2.556 203 I HA 0.088 3.992 4.170 -0.443 0.000 0.284 203 I C -0.659 175.521 176.117 0.104 0.000 1.114 203 I CA 0.205 61.560 61.300 0.092 0.000 1.418 203 I CB 0.262 38.303 38.000 0.069 0.000 1.394 203 I HN 0.308 nan 8.210 nan 0.000 0.552 204 L N 8.509 129.777 121.223 0.077 0.000 2.333 204 L HA 0.346 4.420 4.340 -0.443 0.000 0.280 204 L C -1.792 175.107 176.870 0.047 0.000 1.004 204 L CA -1.360 53.516 54.840 0.060 0.000 0.820 204 L CB 1.802 43.890 42.059 0.048 0.000 1.247 204 L HN 0.331 nan 8.230 nan 0.000 0.416 205 P HA -0.059 nan 4.420 nan 0.000 0.217 205 P C 0.907 178.240 177.300 0.054 0.000 1.150 205 P CA 1.098 64.221 63.100 0.039 0.000 0.832 205 P CB 0.224 31.942 31.700 0.031 0.000 0.787 206 G N 0.105 108.943 108.800 0.063 0.000 2.575 206 G HA2 -0.162 3.532 3.960 -0.443 0.000 0.267 206 G HA3 -0.162 3.532 3.960 -0.443 0.000 0.267 206 G C -0.204 174.746 174.900 0.084 0.000 1.264 206 G CA 0.363 45.513 45.100 0.082 0.000 0.935 206 G HN 0.401 nan 8.290 nan 0.000 0.568 207 L N -2.651 118.636 121.223 0.108 0.000 3.631 207 L HA 0.695 4.770 4.340 -0.443 0.000 0.346 207 L C 1.058 177.978 176.870 0.083 0.000 1.329 207 L CA 0.724 55.630 54.840 0.111 0.000 1.018 207 L CB 0.045 42.217 42.059 0.189 0.000 1.412 207 L HN 2.801 nan 8.230 nan 0.000 0.618 208 G N 0.518 109.377 108.800 0.098 0.000 2.615 208 G HA2 -0.193 3.502 3.960 -0.443 0.000 0.218 208 G HA3 -0.193 3.502 3.960 -0.443 0.000 0.218 208 G C -0.971 174.044 174.900 0.191 0.000 1.339 208 G CA 0.016 45.166 45.100 0.083 0.000 0.884 208 G HN 0.561 nan 8.290 nan 0.000 0.559 209 D N 0.692 121.186 120.400 0.157 0.000 2.316 209 D HA 0.656 5.031 4.640 -0.443 0.000 0.245 209 D C 1.405 177.724 176.300 0.032 0.000 1.171 209 D CA 1.067 55.199 54.000 0.220 0.000 0.856 209 D CB 0.981 41.917 40.800 0.227 0.000 1.090 209 D HN 0.992 nan 8.370 nan 0.000 0.476 210 A N 3.651 126.512 122.820 0.069 0.000 1.903 210 A HA -0.156 3.898 4.320 -0.443 0.000 0.219 210 A C 2.135 179.693 177.584 -0.043 0.000 1.191 210 A CA 2.026 54.098 52.037 0.059 0.000 0.638 210 A CB -1.295 17.797 19.000 0.154 0.000 0.823 210 A HN 0.698 nan 8.150 nan 0.000 0.451 211 G N -0.713 108.123 108.800 0.058 0.000 2.446 211 G HA2 -0.328 3.366 3.960 -0.443 0.000 0.217 211 G HA3 -0.328 3.366 3.960 -0.443 0.000 0.217 211 G C 1.444 176.354 174.900 0.017 0.000 1.168 211 G CA 1.291 46.474 45.100 0.137 0.000 0.771 211 G HN 0.577 nan 8.290 nan 0.000 0.551 212 D N 0.116 120.499 120.400 -0.028 0.000 2.117 212 D HA -0.084 4.290 4.640 -0.443 0.000 0.198 212 D C 2.495 178.644 176.300 -0.252 0.000 0.982 212 D CA 0.480 54.433 54.000 -0.078 0.000 0.828 212 D CB -0.009 40.758 40.800 -0.055 0.000 0.967 212 D HN 0.023 nan 8.370 nan 0.000 0.464 213 R N 0.348 120.572 120.500 -0.460 0.000 2.193 213 R HA -0.017 4.057 4.340 -0.443 0.000 0.229 213 R C 1.834 177.596 176.300 -0.897 0.000 1.110 213 R CA 0.830 56.398 56.100 -0.887 0.000 0.988 213 R CB -0.450 28.831 30.300 -1.698 0.000 0.871 213 R HN 0.207 nan 8.270 nan 0.000 0.458 214 A N -0.980 121.429 122.820 -0.685 0.000 1.973 214 A HA 0.161 4.215 4.320 -0.443 0.000 0.210 214 A C 1.281 178.400 177.584 -0.775 0.000 1.200 214 A CA 0.250 51.877 52.037 -0.684 0.000 0.707 214 A CB 0.126 18.525 19.000 -1.002 0.000 0.862 214 A HN 0.236 nan 8.150 nan 0.000 0.461 215 F N -0.603 119.343 119.950 -0.006 0.000 2.746 215 F HA 0.345 4.606 4.527 -0.443 0.000 0.320 215 F C 1.529 177.321 175.800 -0.014 0.000 1.097 215 F CA -0.276 57.727 58.000 0.005 0.000 1.195 215 F CB 0.184 39.193 39.000 0.016 0.000 1.056 215 F HN 0.221 nan 8.300 nan 0.000 0.562 216 G N 0.000 108.828 108.800 0.047 0.000 5.446 216 G HA2 0.000 3.694 3.960 -0.443 0.000 0.244 216 G HA3 0.000 3.694 3.960 -0.443 0.000 0.244 216 G CA 0.000 45.114 45.100 0.023 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925