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 1ot3_1_C DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.721 174.700 0.035 0.000 1.109 12 T CA 0.000 62.111 62.100 0.019 0.000 1.349 12 T CB 0.000 68.882 68.868 0.023 0.000 0.612 13 K N 0.884 121.302 120.400 0.029 0.000 2.180 13 K HA 0.411 4.731 4.320 -0.000 0.000 0.251 13 K C -0.394 176.280 176.600 0.122 0.000 1.014 13 K CA -0.710 55.611 56.287 0.057 0.000 0.913 13 K CB 0.576 33.104 32.500 0.047 0.000 1.008 13 K HN 0.329 nan 8.250 nan 0.000 0.490 14 Y N 0.688 120.996 120.300 0.012 0.000 2.309 14 Y HA 0.225 4.775 4.550 -0.000 0.000 0.327 14 Y C 0.513 176.447 175.900 0.056 0.000 1.172 14 Y CA -0.111 58.007 58.100 0.030 0.000 1.280 14 Y CB 0.525 39.007 38.460 0.037 0.000 1.234 14 Y HN 0.846 nan 8.280 nan 0.000 0.512 15 A N 3.594 126.113 122.820 -0.501 0.000 2.799 15 A HA -0.309 4.011 4.320 -0.000 0.000 0.287 15 A C 0.396 177.882 177.584 -0.164 0.000 1.484 15 A CA 1.193 52.955 52.037 -0.458 0.000 0.813 15 A CB -2.330 16.262 19.000 -0.680 0.000 1.009 15 A HN 0.817 nan 8.150 nan 0.000 0.545 16 E N -1.030 119.075 120.200 -0.159 0.000 2.283 16 E HA 0.455 4.805 4.350 -0.000 0.000 0.278 16 E C 1.504 177.937 176.600 -0.278 0.000 1.027 16 E CA 0.635 56.832 56.400 -0.338 0.000 0.843 16 E CB 0.328 29.871 29.700 -0.262 0.000 1.062 16 E HN 1.656 nan 8.360 nan 0.000 0.401 17 G N 3.145 111.726 108.800 -0.365 0.000 2.396 17 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.242 17 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.242 17 G C 0.936 175.786 174.900 -0.082 0.000 1.069 17 G CA 0.695 45.691 45.100 -0.174 0.000 0.633 17 G HN 0.771 nan 8.290 nan 0.000 0.517 18 T N -0.996 113.513 114.554 -0.075 0.000 3.439 18 T HA 0.482 4.832 4.350 -0.000 0.000 0.251 18 T C 0.501 175.201 174.700 -0.000 0.000 1.108 18 T CA 0.979 63.059 62.100 -0.034 0.000 0.982 18 T CB 0.350 69.188 68.868 -0.049 0.000 1.024 18 T HN 0.397 nan 8.240 nan 0.000 0.573 19 Q N 2.384 122.203 119.800 0.032 0.000 2.309 19 Q HA 0.406 4.746 4.340 -0.000 0.000 0.270 19 Q C -2.456 173.595 176.000 0.085 0.000 1.023 19 Q CA -1.948 53.904 55.803 0.081 0.000 0.758 19 Q CB 2.779 31.622 28.738 0.174 0.000 1.247 19 Q HN 0.303 nan 8.270 nan 0.000 0.455 20 P HA 0.201 nan 4.420 nan 0.000 0.307 20 P C -0.171 177.214 177.300 0.141 0.000 1.306 20 P CA -0.601 62.566 63.100 0.112 0.000 0.742 20 P CB 0.609 32.371 31.700 0.105 0.000 1.349 21 F N 0.318 120.290 119.950 0.037 0.000 2.608 21 F HA 0.101 4.628 4.527 -0.000 0.000 0.380 21 F C 0.167 175.990 175.800 0.037 0.000 1.083 21 F CA 1.314 59.336 58.000 0.037 0.000 1.266 21 F CB 0.036 39.052 39.000 0.026 0.000 1.076 21 F HN 0.068 nan 8.300 nan 0.000 0.574 22 T N 5.663 120.088 114.554 -0.216 0.000 2.848 22 T HA 0.512 4.862 4.350 -0.000 0.000 0.285 22 T C -0.908 173.736 174.700 -0.093 0.000 0.995 22 T CA -0.639 61.423 62.100 -0.064 0.000 0.970 22 T CB 1.546 70.397 68.868 -0.028 0.000 0.976 22 T HN 0.295 nan 8.240 nan 0.000 0.441 23 V N 4.609 124.546 119.914 0.037 0.000 2.459 23 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 23 V C -0.315 175.815 176.094 0.061 0.000 1.029 23 V CA -0.820 61.518 62.300 0.062 0.000 0.874 23 V CB 1.458 33.347 31.823 0.111 0.000 0.985 23 V HN 0.713 nan 8.190 nan 0.000 0.438 24 L N 5.443 126.720 121.223 0.089 0.000 2.317 24 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 24 L C -0.751 176.208 176.870 0.148 0.000 1.024 24 L CA -0.709 54.213 54.840 0.137 0.000 0.810 24 L CB 1.765 43.947 42.059 0.205 0.000 1.240 24 L HN 0.386 nan 8.230 nan 0.000 0.427 25 I N 2.868 123.541 120.570 0.172 0.000 2.330 25 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 25 I C -0.021 176.243 176.117 0.245 0.000 1.025 25 I CA -0.428 60.995 61.300 0.206 0.000 1.197 25 I CB 0.961 39.098 38.000 0.229 0.000 1.358 25 I HN 0.550 nan 8.210 nan 0.000 0.467 26 E N 4.139 124.492 120.200 0.255 0.000 2.212 26 E HA 0.865 5.215 4.350 -0.000 0.000 0.270 26 E C 0.137 176.945 176.600 0.347 0.000 0.956 26 E CA -0.675 55.932 56.400 0.346 0.000 0.825 26 E CB 3.054 32.944 29.700 0.317 0.000 1.167 26 E HN 0.773 nan 8.360 nan 0.000 0.400 27 G N 1.152 110.136 108.800 0.308 0.000 2.377 27 G HA2 0.124 4.084 3.960 -0.000 0.000 0.297 27 G HA3 0.124 4.084 3.960 -0.000 0.000 0.297 27 G C -0.978 173.869 174.900 -0.088 0.000 1.547 27 G CA -0.926 44.244 45.100 0.116 0.000 0.833 27 G HN 0.328 nan 8.290 nan 0.000 0.583 28 N N -0.485 118.097 118.700 -0.196 0.000 2.399 28 N HA 0.310 5.050 4.740 -0.000 0.000 0.250 28 N C 0.896 176.500 175.510 0.157 0.000 1.272 28 N CA -0.578 52.424 53.050 -0.080 0.000 0.928 28 N CB 0.428 38.916 38.487 0.002 0.000 1.158 28 N HN 0.467 nan 8.380 nan 0.000 0.463 29 I N 1.017 121.749 120.570 0.270 0.000 2.741 29 I HA 0.017 4.187 4.170 -0.000 0.000 0.288 29 I C 1.330 177.575 176.117 0.213 0.000 1.192 29 I CA 0.668 62.152 61.300 0.306 0.000 1.426 29 I CB -0.454 37.780 38.000 0.390 0.000 1.367 29 I HN 0.794 nan 8.210 nan 0.000 0.563 30 G N 4.401 113.307 108.800 0.177 0.000 2.289 30 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.280 30 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.280 30 G C 0.441 175.402 174.900 0.102 0.000 1.089 30 G CA 0.300 45.475 45.100 0.126 0.000 0.939 30 G HN 0.858 nan 8.290 nan 0.000 0.499 31 S N -1.164 114.595 115.700 0.098 0.000 2.578 31 S HA 0.499 4.969 4.470 -0.000 0.000 0.231 31 S C 1.713 176.344 174.600 0.051 0.000 0.994 31 S CA 0.768 59.004 58.200 0.061 0.000 0.956 31 S CB 0.899 64.128 63.200 0.048 0.000 0.870 31 S HN 2.312 nan 8.310 nan 0.000 0.494 32 G N 1.871 110.716 108.800 0.076 0.000 2.149 32 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 32 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 32 G C 0.623 175.602 174.900 0.132 0.000 1.018 32 G CA 0.425 45.577 45.100 0.087 0.000 0.728 32 G HN 0.496 nan 8.290 nan 0.000 0.508 33 K N -0.683 119.804 120.400 0.144 0.000 2.062 33 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 33 K C 2.647 179.367 176.600 0.200 0.000 1.051 33 K CA 1.680 58.087 56.287 0.200 0.000 0.941 33 K CB -0.220 32.394 32.500 0.191 0.000 0.719 33 K HN 0.363 nan 8.250 nan 0.000 0.440 34 T N 0.808 115.442 114.554 0.133 0.000 2.708 34 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 34 T C 1.940 176.673 174.700 0.055 0.000 1.037 34 T CA 1.845 63.996 62.100 0.085 0.000 1.146 34 T CB -0.384 68.518 68.868 0.057 0.000 0.865 34 T HN 0.263 nan 8.240 nan 0.000 0.435 35 T N 1.104 115.692 114.554 0.056 0.000 2.674 35 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 35 T C 1.639 176.299 174.700 -0.067 0.000 1.039 35 T CA 1.299 63.391 62.100 -0.013 0.000 1.150 35 T CB -0.622 68.267 68.868 0.035 0.000 0.864 35 T HN 0.405 nan 8.240 nan 0.000 0.427 36 Y N 1.989 122.277 120.300 -0.019 0.000 2.102 36 Y HA -0.138 4.412 4.550 -0.000 0.000 0.280 36 Y C 1.954 177.932 175.900 0.130 0.000 1.178 36 Y CA 1.136 59.280 58.100 0.073 0.000 1.146 36 Y CB -0.678 37.884 38.460 0.169 0.000 0.968 36 Y HN 0.147 nan 8.280 nan 0.000 0.504 37 L N 0.383 121.680 121.223 0.124 0.000 2.456 37 L HA -0.191 4.149 4.340 -0.000 0.000 0.224 37 L C 1.999 178.928 176.870 0.098 0.000 1.148 37 L CA 0.643 55.597 54.840 0.191 0.000 0.825 37 L CB -0.586 41.552 42.059 0.131 0.000 0.937 37 L HN 0.355 nan 8.230 nan 0.000 0.450 38 N N -0.347 118.271 118.700 -0.137 0.000 2.142 38 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 38 N C 1.621 176.999 175.510 -0.220 0.000 1.023 38 N CA 1.090 54.021 53.050 -0.198 0.000 0.852 38 N CB -0.202 38.111 38.487 -0.290 0.000 0.998 38 N HN 0.438 nan 8.380 nan 0.000 0.424 39 H N -0.729 118.235 119.070 -0.177 0.000 2.560 39 H HA -0.038 4.518 4.556 -0.000 0.000 0.283 39 H C 1.115 176.172 175.328 -0.452 0.000 1.028 39 H CA 0.481 56.329 56.048 -0.334 0.000 1.221 39 H CB -0.427 29.090 29.762 -0.409 0.000 1.363 39 H HN 0.297 nan 8.280 nan 0.000 0.594 40 F N 0.340 120.244 119.950 -0.075 0.000 2.765 40 F HA 0.062 4.589 4.527 -0.000 0.000 0.302 40 F C 2.231 177.963 175.800 -0.114 0.000 1.111 40 F CA -0.037 57.965 58.000 0.004 0.000 1.359 40 F CB 0.411 39.434 39.000 0.038 0.000 1.097 40 F HN 0.021 nan 8.300 nan 0.000 0.577 41 E N 1.440 121.618 120.200 -0.037 0.000 2.038 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 41 E C 1.843 178.350 176.600 -0.155 0.000 1.000 41 E CA 1.633 57.991 56.400 -0.069 0.000 0.803 41 E CB -0.009 29.640 29.700 -0.085 0.000 0.750 41 E HN 0.113 nan 8.360 nan 0.000 0.448 42 K N -0.711 119.476 120.400 -0.356 0.000 2.362 42 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 42 K C 1.080 177.496 176.600 -0.307 0.000 1.045 42 K CA 1.284 57.331 56.287 -0.400 0.000 0.936 42 K CB -0.324 31.836 32.500 -0.568 0.000 0.747 42 K HN 0.418 nan 8.250 nan 0.000 0.467 43 Y N -0.102 120.230 120.300 0.054 0.000 2.524 43 Y HA 0.206 4.756 4.550 -0.000 0.000 0.266 43 Y C 1.295 177.233 175.900 0.063 0.000 1.180 43 Y CA -0.745 57.394 58.100 0.065 0.000 1.244 43 Y CB 0.356 38.878 38.460 0.104 0.000 1.125 43 Y HN -0.167 nan 8.280 nan 0.000 0.524 44 K N 0.855 121.330 120.400 0.124 0.000 2.160 44 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 44 K C 1.092 177.740 176.600 0.080 0.000 1.047 44 K CA 0.936 57.275 56.287 0.086 0.000 0.930 44 K CB -0.248 32.275 32.500 0.038 0.000 0.720 44 K HN 0.496 nan 8.250 nan 0.000 0.450 45 N N 1.047 119.796 118.700 0.082 0.000 2.381 45 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 45 N C 0.379 175.930 175.510 0.068 0.000 1.025 45 N CA 1.012 54.101 53.050 0.065 0.000 0.888 45 N CB 0.138 38.660 38.487 0.059 0.000 0.965 45 N HN 0.239 nan 8.380 nan 0.000 0.438 46 D N -0.478 119.978 120.400 0.093 0.000 2.500 46 D HA 0.296 4.936 4.640 -0.000 0.000 0.217 46 D C 0.141 176.487 176.300 0.078 0.000 1.159 46 D CA 0.036 54.080 54.000 0.074 0.000 0.828 46 D CB 1.564 42.403 40.800 0.065 0.000 1.039 46 D HN 0.144 nan 8.370 nan 0.000 0.512 47 I N 0.609 121.240 120.570 0.102 0.000 2.582 47 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 47 I C -0.481 175.675 176.117 0.065 0.000 1.066 47 I CA -0.945 60.410 61.300 0.092 0.000 1.053 47 I CB 2.991 41.077 38.000 0.143 0.000 1.241 47 I HN -0.142 nan 8.210 nan 0.000 0.421 48 C N 7.868 127.191 119.300 0.039 0.000 2.218 48 C HA 0.326 4.786 4.460 -0.000 0.000 0.353 48 C C 0.052 175.039 174.990 -0.005 0.000 1.070 48 C CA -0.519 58.510 59.018 0.018 0.000 1.497 48 C CB -1.097 26.652 27.740 0.015 0.000 1.951 48 C HN 0.555 nan 8.230 nan 0.000 0.493 49 L N 7.603 128.823 121.223 -0.005 0.000 2.261 49 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 49 L C -0.685 176.162 176.870 -0.039 0.000 1.059 49 L CA 0.278 55.097 54.840 -0.034 0.000 0.816 49 L CB 0.706 42.764 42.059 -0.002 0.000 1.191 49 L HN 0.648 nan 8.230 nan 0.000 0.431 50 L N 5.507 126.697 121.223 -0.056 0.000 2.318 50 L HA 0.343 4.683 4.340 -0.000 0.000 0.277 50 L C 0.751 177.579 176.870 -0.071 0.000 1.008 50 L CA -0.491 54.310 54.840 -0.066 0.000 0.846 50 L CB 1.773 43.785 42.059 -0.078 0.000 1.220 50 L HN 0.610 nan 8.230 nan 0.000 0.423 51 T N -1.166 113.344 114.554 -0.073 0.000 2.788 51 T HA 0.265 4.615 4.350 -0.000 0.000 0.280 51 T C 0.250 174.875 174.700 -0.124 0.000 0.984 51 T CA -0.843 61.215 62.100 -0.070 0.000 0.972 51 T CB 1.058 69.890 68.868 -0.061 0.000 1.039 51 T HN 0.447 nan 8.240 nan 0.000 0.530 52 E N 1.758 121.883 120.200 -0.125 0.000 2.452 52 E HA 0.070 4.419 4.350 -0.000 0.000 0.261 52 E C -1.889 174.413 176.600 -0.496 0.000 0.987 52 E CA -1.372 54.879 56.400 -0.250 0.000 0.926 52 E CB 0.320 29.922 29.700 -0.164 0.000 0.934 52 E HN 0.444 nan 8.360 nan 0.000 0.452 53 P HA -0.042 nan 4.420 nan 0.000 0.269 53 P C 0.557 177.051 177.300 -1.343 0.000 1.601 53 P CA 0.157 62.722 63.100 -0.891 0.000 0.831 53 P CB 0.032 31.279 31.700 -0.754 0.000 1.688 54 V N -0.319 119.011 119.914 -0.974 0.000 2.324 54 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 54 V C 2.418 178.369 176.094 -0.238 0.000 1.060 54 V CA 1.773 63.750 62.300 -0.538 0.000 1.042 54 V CB -0.707 31.007 31.823 -0.181 0.000 0.650 54 V HN 0.257 nan 8.190 nan 0.000 0.450 55 E N 0.227 120.298 120.200 -0.214 0.000 2.153 55 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 55 E C 2.272 178.853 176.600 -0.030 0.000 0.988 55 E CA 1.072 57.422 56.400 -0.084 0.000 0.811 55 E CB -0.170 29.483 29.700 -0.078 0.000 0.746 55 E HN 0.610 nan 8.360 nan 0.000 0.466 56 K N -0.598 119.741 120.400 -0.101 0.000 2.097 56 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 56 K C 1.868 178.701 176.600 0.389 0.000 1.050 56 K CA 0.960 57.306 56.287 0.098 0.000 0.938 56 K CB -0.099 32.427 32.500 0.043 0.000 0.718 56 K HN 0.190 nan 8.250 nan 0.000 0.442 57 W N 1.344 122.796 121.300 0.254 0.000 2.595 57 W HA 0.017 4.677 4.660 -0.000 0.000 0.257 57 W C 1.581 178.220 176.519 0.200 0.000 1.267 57 W CA 0.307 57.849 57.345 0.328 0.000 1.300 57 W CB -0.421 29.256 29.460 0.361 0.000 1.120 57 W HN 0.079 nan 8.180 nan 0.000 0.618 58 R N -0.577 120.102 120.500 0.299 0.000 2.206 58 R HA 0.006 4.346 4.340 -0.000 0.000 0.198 58 R C 0.178 176.530 176.300 0.086 0.000 0.986 58 R CA 0.445 56.638 56.100 0.155 0.000 1.029 58 R CB -0.162 30.198 30.300 0.099 0.000 0.966 58 R HN -0.059 nan 8.270 nan 0.000 0.487 59 N N 0.621 119.377 118.700 0.093 0.000 2.791 59 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 59 N C -1.503 174.031 175.510 0.040 0.000 1.580 59 N CA -0.131 52.946 53.050 0.045 0.000 0.809 59 N CB 1.100 39.604 38.487 0.029 0.000 1.178 59 N HN -0.228 nan 8.380 nan 0.000 0.499 60 V N 3.006 122.920 119.914 -0.000 0.000 2.299 60 V HA 0.250 4.370 4.120 -0.000 0.000 0.255 60 V C 0.535 176.583 176.094 -0.076 0.000 1.100 60 V CA -0.684 61.560 62.300 -0.094 0.000 0.938 60 V CB -0.021 31.639 31.823 -0.271 0.000 1.139 60 V HN 0.659 nan 8.190 nan 0.000 0.490 61 N N 3.990 122.666 118.700 -0.040 0.000 2.681 61 N HA -0.260 4.480 4.740 -0.000 0.000 0.250 61 N C 1.209 176.704 175.510 -0.024 0.000 1.133 61 N CA 1.538 54.571 53.050 -0.028 0.000 0.732 61 N CB -0.945 37.520 38.487 -0.036 0.000 1.107 61 N HN 1.218 nan 8.380 nan 0.000 0.559 62 G N -2.464 106.323 108.800 -0.023 0.000 2.391 62 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.204 62 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.204 62 G C -0.054 174.824 174.900 -0.037 0.000 1.012 62 G CA 0.032 45.117 45.100 -0.024 0.000 0.651 62 G HN 0.366 nan 8.290 nan 0.000 0.494 63 V N 2.290 122.174 119.914 -0.050 0.000 2.686 63 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 63 V C 0.417 176.463 176.094 -0.080 0.000 1.055 63 V CA -0.244 62.006 62.300 -0.083 0.000 1.050 63 V CB 1.666 33.436 31.823 -0.089 0.000 0.984 63 V HN 0.421 nan 8.190 nan 0.000 0.482 64 N N 3.824 122.449 118.700 -0.125 0.000 2.817 64 N HA 0.290 5.030 4.740 -0.000 0.000 0.234 64 N C 0.742 176.154 175.510 -0.164 0.000 1.066 64 N CA -0.216 52.782 53.050 -0.087 0.000 0.926 64 N CB 0.913 39.352 38.487 -0.080 0.000 1.176 64 N HN 0.665 nan 8.380 nan 0.000 0.506 65 L N 1.622 122.802 121.223 -0.071 0.000 2.012 65 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 65 L C 2.165 178.900 176.870 -0.225 0.000 1.073 65 L CA 0.885 55.681 54.840 -0.072 0.000 0.748 65 L CB -0.335 41.885 42.059 0.268 0.000 0.891 65 L HN 0.400 nan 8.230 nan 0.000 0.431 66 L N 0.234 121.379 121.223 -0.131 0.000 2.081 66 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 66 L C 2.449 179.201 176.870 -0.196 0.000 1.080 66 L CA 1.924 56.553 54.840 -0.352 0.000 0.754 66 L CB -0.507 41.621 42.059 0.114 0.000 0.893 66 L HN 0.288 nan 8.230 nan 0.000 0.433 67 E N -0.885 119.245 120.200 -0.118 0.000 2.051 67 E HA -0.161 4.189 4.350 -0.000 0.000 0.189 67 E C 2.246 178.740 176.600 -0.176 0.000 0.979 67 E CA 0.984 57.334 56.400 -0.084 0.000 0.803 67 E CB -0.166 29.476 29.700 -0.095 0.000 0.761 67 E HN 0.574 nan 8.360 nan 0.000 0.451 68 L N 0.806 121.807 121.223 -0.369 0.000 2.187 68 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 68 L C 2.749 179.422 176.870 -0.329 0.000 1.100 68 L CA 0.628 55.109 54.840 -0.599 0.000 0.765 68 L CB -0.468 40.718 42.059 -1.455 0.000 0.904 68 L HN 0.380 nan 8.230 nan 0.000 0.437 69 M N -0.622 118.806 119.600 -0.286 0.000 2.123 69 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 69 M C 2.278 178.438 176.300 -0.234 0.000 1.069 69 M CA 2.004 57.160 55.300 -0.240 0.000 1.133 69 M CB -0.486 31.696 32.600 -0.696 0.000 1.356 69 M HN 0.131 nan 8.290 nan 0.000 0.415 70 Y N 0.479 120.661 120.300 -0.196 0.000 2.293 70 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 70 Y C 2.307 178.152 175.900 -0.091 0.000 1.137 70 Y CA 1.282 59.296 58.100 -0.144 0.000 1.202 70 Y CB -0.106 38.266 38.460 -0.147 0.000 0.990 70 Y HN 0.264 nan 8.280 nan 0.000 0.537 71 K N -0.792 119.644 120.400 0.060 0.000 2.305 71 K HA -0.050 4.270 4.320 -0.000 0.000 0.199 71 K C -0.231 176.405 176.600 0.060 0.000 1.047 71 K CA 0.986 57.296 56.287 0.038 0.000 0.976 71 K CB 0.258 32.755 32.500 -0.005 0.000 0.765 71 K HN 0.048 nan 8.250 nan 0.000 0.474 72 D N -0.768 119.689 120.400 0.095 0.000 2.668 72 D HA 0.147 4.787 4.640 -0.000 0.000 0.247 72 D C -2.351 174.053 176.300 0.173 0.000 1.268 72 D CA -1.607 52.491 54.000 0.164 0.000 0.842 72 D CB 1.250 42.224 40.800 0.289 0.000 1.399 72 D HN -0.240 nan 8.370 nan 0.000 0.530 73 P HA -0.154 nan 4.420 nan 0.000 0.214 73 P C 0.944 178.282 177.300 0.064 0.000 1.163 73 P CA 1.165 64.294 63.100 0.049 0.000 0.883 73 P CB 0.274 31.983 31.700 0.015 0.000 0.788 74 K N -0.627 119.801 120.400 0.048 0.000 2.519 74 K HA -0.144 4.176 4.320 -0.000 0.000 0.196 74 K C 1.912 178.502 176.600 -0.017 0.000 1.041 74 K CA 0.896 57.197 56.287 0.023 0.000 0.954 74 K CB -0.086 32.425 32.500 0.019 0.000 0.774 74 K HN 0.171 nan 8.250 nan 0.000 0.480 75 K N -1.225 119.158 120.400 -0.028 0.000 2.474 75 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 75 K C 0.599 176.962 176.600 -0.396 0.000 1.248 75 K CA -0.052 56.108 56.287 -0.212 0.000 0.946 75 K CB 0.425 32.779 32.500 -0.242 0.000 1.102 75 K HN 0.066 nan 8.250 nan 0.000 0.541 76 W N 0.348 121.645 121.300 -0.005 0.000 2.998 76 W HA 0.360 5.020 4.660 -0.000 0.000 0.336 76 W C 1.654 178.203 176.519 0.049 0.000 1.112 76 W CA 0.136 57.485 57.345 0.005 0.000 1.682 76 W CB 0.635 30.076 29.460 -0.031 0.000 1.065 76 W HN 0.096 nan 8.180 nan 0.000 0.570 77 A N 0.741 123.679 122.820 0.197 0.000 1.883 77 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 77 A C 1.946 179.637 177.584 0.178 0.000 1.186 77 A CA 2.235 54.395 52.037 0.204 0.000 0.624 77 A CB -0.739 18.344 19.000 0.139 0.000 0.822 77 A HN 0.222 nan 8.150 nan 0.000 0.444 78 M N 0.812 120.466 119.600 0.090 0.000 2.082 78 M HA -0.081 4.399 4.480 -0.000 0.000 0.258 78 M C -0.713 175.604 176.300 0.028 0.000 1.071 78 M CA 2.399 57.721 55.300 0.037 0.000 1.103 78 M CB -1.286 31.308 32.600 -0.009 0.000 1.307 78 M HN 0.265 nan 8.290 nan 0.000 0.409 79 P HA -0.163 nan 4.420 nan 0.000 0.216 79 P C 1.804 179.188 177.300 0.140 0.000 1.153 79 P CA 1.445 64.594 63.100 0.081 0.000 0.848 79 P CB -0.573 31.197 31.700 0.116 0.000 0.787 80 F N 1.821 121.815 119.950 0.073 0.000 2.051 80 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 80 F C 2.350 178.076 175.800 -0.123 0.000 1.122 80 F CA 1.754 59.754 58.000 -0.001 0.000 1.201 80 F CB -1.222 37.767 39.000 -0.018 0.000 0.978 80 F HN -0.223 nan 8.300 nan 0.000 0.472 81 Q N 0.115 119.698 119.800 -0.361 0.000 2.181 81 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 81 Q C 2.547 178.310 176.000 -0.395 0.000 0.980 81 Q CA 1.565 57.075 55.803 -0.488 0.000 0.862 81 Q CB -0.970 27.684 28.738 -0.140 0.000 0.905 81 Q HN 0.537 nan 8.270 nan 0.000 0.429 82 S N -0.309 115.234 115.700 -0.262 0.000 2.355 82 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 82 S C 1.835 176.271 174.600 -0.275 0.000 1.031 82 S CA 0.826 58.856 58.200 -0.283 0.000 0.993 82 S CB -0.265 62.809 63.200 -0.209 0.000 0.859 82 S HN 0.460 nan 8.310 nan 0.000 0.453 83 Y N 2.098 122.196 120.300 -0.336 0.000 2.293 83 Y HA -0.016 4.534 4.550 -0.000 0.000 0.291 83 Y C 2.193 177.903 175.900 -0.316 0.000 1.137 83 Y CA 1.048 58.989 58.100 -0.263 0.000 1.202 83 Y CB -0.715 37.656 38.460 -0.148 0.000 0.990 83 Y HN 0.121 nan 8.280 nan 0.000 0.537 84 V N -0.534 118.964 119.914 -0.694 0.000 2.255 84 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 84 V C 2.306 178.173 176.094 -0.377 0.000 1.051 84 V CA 2.548 64.374 62.300 -0.790 0.000 1.018 84 V CB -1.178 29.965 31.823 -1.134 0.000 0.641 84 V HN 0.429 nan 8.190 nan 0.000 0.445 85 T N 0.496 114.849 114.554 -0.334 0.000 2.699 85 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 85 T C 1.843 176.422 174.700 -0.202 0.000 1.036 85 T CA 2.024 64.001 62.100 -0.206 0.000 1.147 85 T CB -0.366 68.300 68.868 -0.335 0.000 0.862 85 T HN 0.326 nan 8.240 nan 0.000 0.446 86 L N 1.733 122.785 121.223 -0.284 0.000 2.027 86 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 86 L C 2.711 179.463 176.870 -0.197 0.000 1.074 86 L CA 2.415 57.113 54.840 -0.237 0.000 0.745 86 L CB -1.467 40.456 42.059 -0.225 0.000 0.898 86 L HN 0.418 nan 8.230 nan 0.000 0.433 87 T N -3.441 110.943 114.554 -0.282 0.000 2.788 87 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 87 T C 1.895 176.537 174.700 -0.096 0.000 1.044 87 T CA 1.486 63.475 62.100 -0.185 0.000 1.139 87 T CB -0.444 68.378 68.868 -0.077 0.000 0.867 87 T HN 0.238 nan 8.240 nan 0.000 0.454 88 M N 0.812 120.375 119.600 -0.062 0.000 2.175 88 M HA 0.200 4.680 4.480 -0.000 0.000 0.264 88 M C 2.415 178.683 176.300 -0.053 0.000 1.063 88 M CA 0.983 56.232 55.300 -0.085 0.000 1.119 88 M CB -1.256 31.341 32.600 -0.005 0.000 1.377 88 M HN 0.306 nan 8.290 nan 0.000 0.415 89 L N -0.271 120.967 121.223 0.025 0.000 2.141 89 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 89 L C 2.502 179.413 176.870 0.068 0.000 1.094 89 L CA 1.123 56.020 54.840 0.096 0.000 0.763 89 L CB -0.364 41.739 42.059 0.072 0.000 0.908 89 L HN 0.425 nan 8.230 nan 0.000 0.437 90 Q N -1.069 118.734 119.800 0.005 0.000 2.119 90 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 90 Q C 2.345 178.330 176.000 -0.025 0.000 0.972 90 Q CA 1.655 57.465 55.803 0.010 0.000 0.847 90 Q CB 0.006 28.733 28.738 -0.018 0.000 0.903 90 Q HN 0.426 nan 8.270 nan 0.000 0.433 91 S N -0.141 115.499 115.700 -0.101 0.000 2.357 91 S HA -0.103 4.366 4.470 -0.000 0.000 0.221 91 S C 1.681 176.205 174.600 -0.126 0.000 1.031 91 S CA 0.657 58.768 58.200 -0.148 0.000 0.982 91 S CB -0.259 62.793 63.200 -0.247 0.000 0.853 91 S HN 0.425 nan 8.310 nan 0.000 0.458 92 H N 1.564 120.610 119.070 -0.041 0.000 2.387 92 H HA -0.064 4.491 4.556 -0.000 0.000 0.299 92 H C 2.430 177.721 175.328 -0.062 0.000 1.099 92 H CA 1.886 57.900 56.048 -0.057 0.000 1.315 92 H CB -0.686 29.023 29.762 -0.088 0.000 1.380 92 H HN 0.571 nan 8.280 nan 0.000 0.513 93 T N -2.089 112.495 114.554 0.050 0.000 3.086 93 T HA 0.425 4.775 4.350 -0.000 0.000 0.250 93 T C 1.031 175.682 174.700 -0.082 0.000 1.074 93 T CA 0.185 62.237 62.100 -0.078 0.000 0.988 93 T CB -0.038 68.718 68.868 -0.186 0.000 0.988 93 T HN 0.333 nan 8.240 nan 0.000 0.530 94 A N 4.545 127.350 122.820 -0.025 0.000 2.505 94 A HA 0.443 4.762 4.320 -0.000 0.000 0.271 94 A C -1.873 175.700 177.584 -0.018 0.000 1.112 94 A CA -1.286 50.742 52.037 -0.015 0.000 0.781 94 A CB -0.290 18.700 19.000 -0.016 0.000 1.059 94 A HN 0.383 nan 8.150 nan 0.000 0.508 95 P HA 0.178 nan 4.420 nan 0.000 0.267 95 P C -0.048 177.253 177.300 0.002 0.000 1.200 95 P CA 0.335 63.428 63.100 -0.011 0.000 0.772 95 P CB 1.092 32.788 31.700 -0.006 0.000 0.855 96 T N 1.003 115.561 114.554 0.007 0.000 2.843 96 T HA 0.294 4.643 4.350 -0.000 0.000 0.302 96 T C 0.593 175.304 174.700 0.018 0.000 1.232 96 T CA -0.671 61.437 62.100 0.014 0.000 1.009 96 T CB 0.896 69.774 68.868 0.017 0.000 1.254 96 T HN 0.242 nan 8.240 nan 0.000 0.504 97 N N 0.694 119.406 118.700 0.020 0.000 2.368 97 N HA 0.112 4.852 4.740 -0.000 0.000 0.178 97 N C 0.023 175.550 175.510 0.027 0.000 1.076 97 N CA 0.040 53.103 53.050 0.022 0.000 0.889 97 N CB 0.311 38.809 38.487 0.019 0.000 1.040 97 N HN 0.434 nan 8.380 nan 0.000 0.463 98 K N 1.532 121.951 120.400 0.031 0.000 2.336 98 K HA 0.069 4.389 4.320 -0.000 0.000 0.262 98 K C 1.145 177.772 176.600 0.046 0.000 0.992 98 K CA 0.119 56.429 56.287 0.038 0.000 0.927 98 K CB 0.806 33.332 32.500 0.042 0.000 0.956 98 K HN -0.038 nan 8.250 nan 0.000 0.495 99 K N 0.448 120.877 120.400 0.048 0.000 2.367 99 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 99 K C 0.294 176.950 176.600 0.092 0.000 1.027 99 K CA -0.092 56.230 56.287 0.059 0.000 1.075 99 K CB 0.001 32.522 32.500 0.035 0.000 0.845 99 K HN 0.258 nan 8.250 nan 0.000 0.529 100 L N 0.497 121.772 121.223 0.086 0.000 2.401 100 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 100 L C -1.536 175.387 176.870 0.090 0.000 0.991 100 L CA -0.517 54.395 54.840 0.119 0.000 0.818 100 L CB 2.050 44.160 42.059 0.084 0.000 1.321 100 L HN -0.171 nan 8.230 nan 0.000 0.413 101 K N 5.142 125.600 120.400 0.097 0.000 2.507 101 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 101 K C -1.741 174.867 176.600 0.012 0.000 0.943 101 K CA -0.411 55.901 56.287 0.043 0.000 0.808 101 K CB 1.167 33.694 32.500 0.044 0.000 1.142 101 K HN 0.654 nan 8.250 nan 0.000 0.426 102 I N 5.670 126.210 120.570 -0.050 0.000 2.382 102 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 102 I C -0.332 175.734 176.117 -0.086 0.000 1.007 102 I CA -0.598 60.634 61.300 -0.113 0.000 1.142 102 I CB 1.536 39.340 38.000 -0.327 0.000 1.289 102 I HN 0.493 nan 8.210 nan 0.000 0.453 103 M N 4.927 124.507 119.600 -0.033 0.000 2.472 103 M HA 0.379 4.858 4.480 -0.000 0.000 0.331 103 M C -0.215 176.100 176.300 0.025 0.000 1.170 103 M CA -0.518 54.768 55.300 -0.023 0.000 1.009 103 M CB 2.121 34.702 32.600 -0.032 0.000 1.672 103 M HN 0.449 nan 8.290 nan 0.000 0.453 104 E N 3.124 123.339 120.200 0.026 0.000 2.146 104 E HA 0.314 4.664 4.350 -0.000 0.000 0.282 104 E C -0.639 176.038 176.600 0.129 0.000 0.989 104 E CA -0.360 56.093 56.400 0.088 0.000 0.799 104 E CB 0.708 30.446 29.700 0.064 0.000 1.088 104 E HN 0.488 nan 8.360 nan 0.000 0.397 105 R N 0.752 121.380 120.500 0.214 0.000 3.777 105 R HA -0.188 4.152 4.340 -0.000 0.000 0.525 105 R C -0.667 175.775 176.300 0.237 0.000 0.241 105 R CA 1.064 57.335 56.100 0.285 0.000 1.635 105 R CB -1.667 28.811 30.300 0.296 0.000 1.033 105 R HN 0.903 nan 8.270 nan 0.000 0.552 106 S N -1.879 113.978 115.700 0.261 0.000 2.694 106 S HA 0.416 4.886 4.470 -0.000 0.000 0.273 106 S C 0.666 175.351 174.600 0.142 0.000 1.180 106 S CA -0.383 57.960 58.200 0.238 0.000 0.864 106 S CB 0.983 64.442 63.200 0.431 0.000 1.198 106 S HN 0.685 nan 8.310 nan 0.000 0.499 107 I N 0.225 120.859 120.570 0.107 0.000 2.546 107 I HA 0.032 4.202 4.170 -0.000 0.000 0.255 107 I C 1.480 177.274 176.117 -0.539 0.000 1.163 107 I CA 1.111 62.282 61.300 -0.215 0.000 1.457 107 I CB -0.229 37.564 38.000 -0.345 0.000 1.092 107 I HN 0.647 nan 8.210 nan 0.000 0.434 108 F N 0.635 120.405 119.950 -0.301 0.000 2.128 108 F HA -0.204 4.323 4.527 -0.000 0.000 0.295 108 F C 2.909 178.203 175.800 -0.843 0.000 1.100 108 F CA 1.360 58.911 58.000 -0.747 0.000 1.260 108 F CB -0.833 37.936 39.000 -0.384 0.000 1.009 108 F HN 0.124 nan 8.300 nan 0.000 0.476 109 S N 0.655 116.259 115.700 -0.160 0.000 2.368 109 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 109 S C 2.199 176.826 174.600 0.046 0.000 1.030 109 S CA 0.796 58.957 58.200 -0.064 0.000 0.999 109 S CB -1.065 62.392 63.200 0.427 0.000 0.844 109 S HN 0.284 nan 8.310 nan 0.000 0.459 110 A N 2.161 125.015 122.820 0.057 0.000 1.933 110 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 110 A C 2.318 179.875 177.584 -0.045 0.000 1.175 110 A CA 1.558 53.651 52.037 0.094 0.000 0.628 110 A CB -0.618 18.364 19.000 -0.031 0.000 0.814 110 A HN 0.592 nan 8.150 nan 0.000 0.444 111 R N -1.857 118.392 120.500 -0.418 0.000 2.055 111 R HA 0.005 4.345 4.340 -0.000 0.000 0.221 111 R C 1.954 178.065 176.300 -0.314 0.000 1.154 111 R CA 1.096 56.830 56.100 -0.610 0.000 0.975 111 R CB -0.394 29.074 30.300 -1.386 0.000 0.869 111 R HN 0.616 nan 8.270 nan 0.000 0.437 112 Y N -0.478 119.550 120.300 -0.454 0.000 2.352 112 Y HA -0.221 4.329 4.550 -0.000 0.000 0.292 112 Y C 2.210 177.869 175.900 -0.402 0.000 1.136 112 Y CA 0.320 58.123 58.100 -0.495 0.000 1.227 112 Y CB 0.201 38.097 38.460 -0.939 0.000 0.991 112 Y HN 0.235 nan 8.280 nan 0.000 0.545 113 C N -1.742 117.408 119.300 -0.249 0.000 2.823 113 C HA 0.085 4.545 4.460 -0.000 0.000 0.271 113 C C 2.258 177.085 174.990 -0.272 0.000 1.880 113 C CA -0.375 58.424 59.018 -0.365 0.000 1.844 113 C CB -1.165 26.139 27.740 -0.726 0.000 1.511 113 C HN 0.339 nan 8.230 nan 0.000 0.770 114 F N 1.599 121.529 119.950 -0.033 0.000 2.069 114 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 114 F C 2.476 178.311 175.800 0.058 0.000 1.113 114 F CA 1.613 59.634 58.000 0.035 0.000 1.214 114 F CB -1.309 37.738 39.000 0.078 0.000 0.978 114 F HN -0.024 nan 8.300 nan 0.000 0.474 115 V N 0.039 120.105 119.914 0.253 0.000 2.392 115 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 115 V C 2.424 178.649 176.094 0.219 0.000 1.059 115 V CA 2.192 64.635 62.300 0.238 0.000 1.051 115 V CB -0.501 31.478 31.823 0.260 0.000 0.658 115 V HN 0.275 nan 8.190 nan 0.000 0.455 116 E N 0.750 121.034 120.200 0.140 0.000 2.077 116 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 116 E C 2.060 178.658 176.600 -0.003 0.000 0.989 116 E CA 1.848 58.286 56.400 0.063 0.000 0.800 116 E CB -0.588 29.120 29.700 0.014 0.000 0.746 116 E HN 0.666 nan 8.360 nan 0.000 0.452 117 N N -0.756 117.943 118.700 -0.001 0.000 2.270 117 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 117 N C 1.580 177.129 175.510 0.064 0.000 1.016 117 N CA 0.972 54.016 53.050 -0.011 0.000 0.870 117 N CB -0.038 38.394 38.487 -0.091 0.000 0.979 117 N HN 0.264 nan 8.380 nan 0.000 0.431 118 M N -0.006 119.667 119.600 0.121 0.000 2.562 118 M HA -0.007 4.473 4.480 -0.000 0.000 0.257 118 M C 2.097 178.448 176.300 0.086 0.000 1.099 118 M CA 0.514 55.903 55.300 0.148 0.000 1.099 118 M CB 0.114 32.829 32.600 0.192 0.000 1.427 118 M HN 0.086 nan 8.290 nan 0.000 0.489 119 R N 0.568 121.079 120.500 0.019 0.000 2.173 119 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 119 R C 1.929 178.177 176.300 -0.087 0.000 1.035 119 R CA 0.785 56.830 56.100 -0.092 0.000 1.004 119 R CB 0.257 30.318 30.300 -0.398 0.000 0.917 119 R HN 0.314 nan 8.270 nan 0.000 0.462 120 R N 0.340 120.807 120.500 -0.055 0.000 2.080 120 R HA -0.007 4.333 4.340 -0.000 0.000 0.222 120 R C 1.706 178.009 176.300 0.006 0.000 1.107 120 R CA 1.505 57.584 56.100 -0.036 0.000 0.980 120 R CB -0.419 29.861 30.300 -0.033 0.000 0.879 120 R HN 0.469 nan 8.270 nan 0.000 0.439 121 N N 0.282 119.007 118.700 0.043 0.000 2.575 121 N HA -0.023 4.717 4.740 -0.000 0.000 0.192 121 N C 0.773 176.317 175.510 0.056 0.000 1.200 121 N CA 0.421 53.513 53.050 0.070 0.000 0.897 121 N CB 0.345 38.911 38.487 0.132 0.000 0.990 121 N HN 0.241 nan 8.380 nan 0.000 0.449 122 G N -0.241 108.581 108.800 0.037 0.000 2.168 122 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 122 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 122 G C 0.957 175.883 174.900 0.042 0.000 0.977 122 G CA 0.507 45.626 45.100 0.031 0.000 0.659 122 G HN 0.416 nan 8.290 nan 0.000 0.533 123 S N -0.722 115.015 115.700 0.062 0.000 2.402 123 S HA 0.168 4.638 4.470 -0.000 0.000 0.229 123 S C 1.069 175.708 174.600 0.066 0.000 1.021 123 S CA 0.753 58.993 58.200 0.068 0.000 0.974 123 S CB 0.017 63.274 63.200 0.095 0.000 0.800 123 S HN 0.482 nan 8.310 nan 0.000 0.484 124 L N 2.145 123.413 121.223 0.076 0.000 2.298 124 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 124 L C -0.195 176.720 176.870 0.074 0.000 1.013 124 L CA -0.627 54.266 54.840 0.088 0.000 0.824 124 L CB 1.495 43.641 42.059 0.146 0.000 1.221 124 L HN -0.021 nan 8.230 nan 0.000 0.418 125 E N 1.062 121.296 120.200 0.057 0.000 2.422 125 E HA -0.091 4.259 4.350 -0.000 0.000 0.260 125 E C 0.717 177.364 176.600 0.079 0.000 1.108 125 E CA 0.178 56.607 56.400 0.047 0.000 0.943 125 E CB 0.723 30.440 29.700 0.029 0.000 0.961 125 E HN 0.400 nan 8.360 nan 0.000 0.443 126 Q N 1.689 121.528 119.800 0.065 0.000 2.133 126 Q HA -0.169 4.171 4.340 -0.000 0.000 0.208 126 Q C 1.747 177.823 176.000 0.127 0.000 0.991 126 Q CA 2.407 58.269 55.803 0.097 0.000 0.867 126 Q CB -0.625 28.150 28.738 0.061 0.000 0.911 126 Q HN 0.722 nan 8.270 nan 0.000 0.417 127 G N -0.647 108.199 108.800 0.077 0.000 2.448 127 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 127 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 127 G C 1.260 176.196 174.900 0.060 0.000 1.135 127 G CA 0.820 45.955 45.100 0.058 0.000 0.784 127 G HN 0.378 nan 8.290 nan 0.000 0.543 128 M N -0.839 118.806 119.600 0.076 0.000 2.123 128 M HA 0.054 4.534 4.480 -0.000 0.000 0.263 128 M C 2.392 178.750 176.300 0.097 0.000 1.069 128 M CA 1.063 56.404 55.300 0.068 0.000 1.133 128 M CB -0.515 32.124 32.600 0.064 0.000 1.356 128 M HN 0.240 nan 8.290 nan 0.000 0.415 129 Y N 2.262 122.583 120.300 0.035 0.000 2.097 129 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 129 Y C 2.149 178.085 175.900 0.060 0.000 1.152 129 Y CA 1.861 59.994 58.100 0.054 0.000 1.136 129 Y CB -0.591 37.900 38.460 0.051 0.000 0.975 129 Y HN 0.249 nan 8.280 nan 0.000 0.498 130 N N -0.488 118.206 118.700 -0.010 0.000 2.137 130 N HA -0.169 4.570 4.740 -0.000 0.000 0.190 130 N C 1.752 177.196 175.510 -0.110 0.000 1.017 130 N CA 1.937 54.931 53.050 -0.093 0.000 0.859 130 N CB -0.749 37.752 38.487 0.025 0.000 1.002 130 N HN 0.435 nan 8.380 nan 0.000 0.428 131 T N 1.570 116.093 114.554 -0.051 0.000 2.777 131 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 131 T C 2.139 176.848 174.700 0.015 0.000 1.040 131 T CA 0.549 62.643 62.100 -0.009 0.000 1.141 131 T CB -0.140 68.745 68.868 0.029 0.000 0.868 131 T HN 0.135 nan 8.240 nan 0.000 0.444 132 L N 0.740 121.921 121.223 -0.071 0.000 2.017 132 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 132 L C 2.935 179.690 176.870 -0.192 0.000 1.073 132 L CA 1.141 55.884 54.840 -0.161 0.000 0.745 132 L CB -0.505 41.472 42.059 -0.137 0.000 0.894 132 L HN 0.135 nan 8.230 nan 0.000 0.432 133 E N 0.097 120.182 120.200 -0.191 0.000 2.085 133 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 133 E C 2.116 178.717 176.600 0.002 0.000 0.994 133 E CA 1.039 57.398 56.400 -0.069 0.000 0.801 133 E CB -0.140 29.389 29.700 -0.286 0.000 0.743 133 E HN 0.427 nan 8.360 nan 0.000 0.453 134 E N -0.283 119.879 120.200 -0.062 0.000 2.085 134 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 134 E C 2.009 178.568 176.600 -0.069 0.000 0.994 134 E CA 0.818 57.167 56.400 -0.086 0.000 0.801 134 E CB -0.483 29.116 29.700 -0.169 0.000 0.743 134 E HN 0.416 nan 8.360 nan 0.000 0.453 135 W N 0.316 121.533 121.300 -0.137 0.000 2.355 135 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 135 W C 2.313 178.805 176.519 -0.045 0.000 1.206 135 W CA 1.137 58.408 57.345 -0.123 0.000 1.284 135 W CB -0.779 28.501 29.460 -0.300 0.000 1.145 135 W HN 0.185 nan 8.180 nan 0.000 0.502 136 Y N 0.275 120.688 120.300 0.189 0.000 2.181 136 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 136 Y C 2.316 178.237 175.900 0.036 0.000 1.146 136 Y CA 1.336 59.465 58.100 0.049 0.000 1.164 136 Y CB -0.468 37.965 38.460 -0.045 0.000 0.982 136 Y HN -0.118 nan 8.280 nan 0.000 0.515 137 K N -0.662 119.857 120.400 0.198 0.000 2.097 137 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 137 K C 1.820 178.484 176.600 0.106 0.000 1.050 137 K CA 1.497 57.855 56.287 0.118 0.000 0.938 137 K CB -0.356 32.191 32.500 0.079 0.000 0.718 137 K HN 0.233 nan 8.250 nan 0.000 0.442 138 F N 1.669 121.605 119.950 -0.024 0.000 2.206 138 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 138 F C 1.734 177.545 175.800 0.018 0.000 1.090 138 F CA 0.902 58.869 58.000 -0.056 0.000 1.323 138 F CB -0.027 38.858 39.000 -0.193 0.000 1.028 138 F HN -0.138 nan 8.300 nan 0.000 0.492 139 I N 0.887 121.468 120.570 0.018 0.000 2.202 139 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 139 I C 2.520 178.579 176.117 -0.097 0.000 1.091 139 I CA 1.773 63.050 61.300 -0.039 0.000 1.368 139 I CB -0.694 37.380 38.000 0.124 0.000 1.058 139 I HN 0.258 nan 8.210 nan 0.000 0.410 140 E N 1.229 121.407 120.200 -0.036 0.000 2.268 140 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 140 E C 1.597 178.169 176.600 -0.047 0.000 0.995 140 E CA 1.154 57.538 56.400 -0.028 0.000 0.836 140 E CB -0.194 29.523 29.700 0.027 0.000 0.763 140 E HN 0.562 nan 8.360 nan 0.000 0.491 141 E N 0.161 120.303 120.200 -0.098 0.000 2.385 141 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 141 E C 1.077 177.569 176.600 -0.180 0.000 1.013 141 E CA 0.605 56.941 56.400 -0.107 0.000 0.866 141 E CB 0.548 30.196 29.700 -0.086 0.000 0.832 141 E HN 0.214 nan 8.360 nan 0.000 0.500 142 S N 0.035 115.556 115.700 -0.298 0.000 3.226 142 S HA 0.162 4.632 4.470 -0.000 0.000 0.195 142 S C 0.493 175.019 174.600 -0.124 0.000 0.793 142 S CA -0.479 57.539 58.200 -0.304 0.000 0.816 142 S CB 0.203 62.980 63.200 -0.705 0.000 0.847 142 S HN -0.061 nan 8.310 nan 0.000 0.630 143 I N 3.464 123.968 120.570 -0.110 0.000 3.003 143 I HA -0.004 4.165 4.170 -0.000 0.000 0.294 143 I C 0.635 176.775 176.117 0.038 0.000 1.237 143 I CA 0.614 61.935 61.300 0.035 0.000 1.417 143 I CB -0.022 38.014 38.000 0.061 0.000 1.340 143 I HN 0.457 nan 8.210 nan 0.000 0.594 144 H N 5.554 124.604 119.070 -0.033 0.000 2.504 144 H HA 0.503 5.059 4.556 -0.000 0.000 0.322 144 H C -1.585 173.702 175.328 -0.068 0.000 1.055 144 H CA -0.719 55.301 56.048 -0.047 0.000 1.231 144 H CB 1.169 30.906 29.762 -0.043 0.000 1.417 144 H HN 0.305 nan 8.280 nan 0.000 0.472 145 V N 5.962 125.521 119.914 -0.591 0.000 2.334 145 V HA 0.056 4.176 4.120 -0.000 0.000 0.281 145 V C 0.170 175.934 176.094 -0.549 0.000 1.016 145 V CA -0.775 61.189 62.300 -0.560 0.000 0.832 145 V CB 1.219 32.708 31.823 -0.557 0.000 0.999 145 V HN 0.720 nan 8.190 nan 0.000 0.439 146 Q N 3.465 123.002 119.800 -0.438 0.000 2.296 146 Q HA 0.639 4.979 4.340 -0.000 0.000 0.262 146 Q C -0.253 175.704 176.000 -0.071 0.000 0.981 146 Q CA 0.220 55.896 55.803 -0.211 0.000 0.905 146 Q CB 1.321 30.034 28.738 -0.041 0.000 1.186 146 Q HN 0.975 nan 8.270 nan 0.000 0.399 147 A N 4.613 127.378 122.820 -0.092 0.000 2.611 147 A HA 0.323 4.643 4.320 -0.000 0.000 0.282 147 A C -0.747 176.725 177.584 -0.188 0.000 1.114 147 A CA -0.640 51.348 52.037 -0.080 0.000 0.800 147 A CB 0.775 19.775 19.000 0.001 0.000 1.325 147 A HN 0.873 nan 8.150 nan 0.000 0.411 148 D N 0.838 121.029 120.400 -0.349 0.000 2.380 148 D HA 0.203 4.843 4.640 -0.000 0.000 0.212 148 D C -0.117 176.035 176.300 -0.248 0.000 1.021 148 D CA 0.635 54.352 54.000 -0.471 0.000 0.884 148 D CB 0.846 40.868 40.800 -1.295 0.000 1.001 148 D HN 0.406 nan 8.370 nan 0.000 0.506 149 L N 0.692 121.819 121.223 -0.160 0.000 2.505 149 L HA 0.433 4.773 4.340 -0.000 0.000 0.259 149 L C -2.025 174.853 176.870 0.013 0.000 0.952 149 L CA -0.573 54.268 54.840 0.002 0.000 0.840 149 L CB 2.675 44.831 42.059 0.163 0.000 1.358 149 L HN -0.231 nan 8.230 nan 0.000 0.409 150 I N 5.099 125.671 120.570 0.002 0.000 2.465 150 I HA 0.455 4.624 4.170 -0.000 0.000 0.291 150 I C -0.742 175.397 176.117 0.037 0.000 1.014 150 I CA -0.510 60.792 61.300 0.004 0.000 1.093 150 I CB 1.984 39.919 38.000 -0.108 0.000 1.267 150 I HN 0.477 nan 8.210 nan 0.000 0.431 151 I N 6.677 127.302 120.570 0.092 0.000 2.330 151 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 151 I C -0.958 175.233 176.117 0.124 0.000 1.025 151 I CA -0.643 60.721 61.300 0.108 0.000 1.197 151 I CB 0.753 38.857 38.000 0.172 0.000 1.358 151 I HN 0.436 nan 8.210 nan 0.000 0.467 152 Y N 7.889 128.145 120.300 -0.074 0.000 2.425 152 Y HA 0.357 4.907 4.550 -0.000 0.000 0.347 152 Y C -0.183 175.660 175.900 -0.095 0.000 0.976 152 Y CA -1.257 56.788 58.100 -0.092 0.000 1.190 152 Y CB 0.650 39.022 38.460 -0.147 0.000 1.136 152 Y HN 0.384 nan 8.280 nan 0.000 0.517 153 L N 8.090 129.252 121.223 -0.102 0.000 2.437 153 L HA 0.265 4.605 4.340 -0.000 0.000 0.243 153 L C 0.826 177.406 176.870 -0.484 0.000 1.346 153 L CA -0.094 54.577 54.840 -0.282 0.000 1.233 153 L CB -0.458 41.508 42.059 -0.155 0.000 1.436 153 L HN 0.520 nan 8.230 nan 0.000 0.416 154 R N 1.677 121.588 120.500 -0.981 0.000 2.502 154 R HA 0.085 4.425 4.340 -0.000 0.000 0.292 154 R C 0.466 176.569 176.300 -0.329 0.000 0.998 154 R CA 0.576 56.095 56.100 -0.968 0.000 1.056 154 R CB 0.590 30.299 30.300 -0.985 0.000 0.939 154 R HN 0.602 nan 8.270 nan 0.000 0.411 155 T N -0.369 114.119 114.554 -0.111 0.000 2.538 155 T HA 0.394 4.744 4.350 -0.000 0.000 0.237 155 T C -0.471 174.233 174.700 0.006 0.000 0.818 155 T CA -0.663 61.416 62.100 -0.036 0.000 1.193 155 T CB 1.351 70.208 68.868 -0.018 0.000 1.497 155 T HN 0.400 nan 8.240 nan 0.000 0.503 156 S N 0.488 116.153 115.700 -0.059 0.000 2.538 156 S HA 0.562 5.032 4.470 -0.000 0.000 0.288 156 S C -2.287 172.211 174.600 -0.169 0.000 1.108 156 S CA -1.671 56.420 58.200 -0.181 0.000 0.971 156 S CB 1.406 64.544 63.200 -0.103 0.000 1.041 156 S HN 0.453 nan 8.310 nan 0.000 0.483 157 P HA -0.094 nan 4.420 nan 0.000 0.218 157 P C 0.484 177.772 177.300 -0.020 0.000 1.146 157 P CA 1.224 64.241 63.100 -0.138 0.000 0.813 157 P CB 0.234 31.821 31.700 -0.189 0.000 0.778 158 E N -1.413 118.770 120.200 -0.027 0.000 2.140 158 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 158 E C 1.962 178.614 176.600 0.086 0.000 0.973 158 E CA 0.522 56.954 56.400 0.052 0.000 0.829 158 E CB -1.104 28.607 29.700 0.017 0.000 0.781 158 E HN 0.004 nan 8.360 nan 0.000 0.466 159 V N 0.963 120.897 119.914 0.034 0.000 2.515 159 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 159 V C 2.109 178.237 176.094 0.056 0.000 1.058 159 V CA 1.771 64.091 62.300 0.034 0.000 1.064 159 V CB -0.660 31.166 31.823 0.005 0.000 0.675 159 V HN 0.314 nan 8.190 nan 0.000 0.461 160 A N -1.158 121.708 122.820 0.076 0.000 1.930 160 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 160 A C 2.126 179.801 177.584 0.153 0.000 1.176 160 A CA 1.128 53.227 52.037 0.103 0.000 0.632 160 A CB -0.678 18.390 19.000 0.113 0.000 0.819 160 A HN 0.543 nan 8.150 nan 0.000 0.445 161 Y N 0.690 121.010 120.300 0.034 0.000 2.403 161 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 161 Y C 2.122 178.040 175.900 0.030 0.000 1.143 161 Y CA 1.848 59.973 58.100 0.042 0.000 1.257 161 Y CB -0.067 38.416 38.460 0.037 0.000 0.984 161 Y HN 0.430 nan 8.280 nan 0.000 0.550 162 E N -0.324 119.901 120.200 0.041 0.000 2.190 162 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 162 E C 2.249 178.823 176.600 -0.043 0.000 0.978 162 E CA 0.673 57.051 56.400 -0.036 0.000 0.839 162 E CB -0.084 29.625 29.700 0.013 0.000 0.787 162 E HN 0.285 nan 8.360 nan 0.000 0.473 163 R N 0.066 120.564 120.500 -0.003 0.000 2.081 163 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 163 R C 2.315 178.605 176.300 -0.017 0.000 1.131 163 R CA 1.572 57.673 56.100 0.002 0.000 0.960 163 R CB -0.398 29.920 30.300 0.031 0.000 0.856 163 R HN 0.296 nan 8.270 nan 0.000 0.436 164 I N -0.096 120.457 120.570 -0.029 0.000 2.226 164 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 164 I C 2.589 178.649 176.117 -0.096 0.000 1.100 164 I CA 1.211 62.482 61.300 -0.048 0.000 1.374 164 I CB -0.280 37.693 38.000 -0.045 0.000 1.057 164 I HN 0.096 nan 8.210 nan 0.000 0.413 165 R N 0.406 120.811 120.500 -0.158 0.000 2.127 165 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 165 R C 2.412 178.658 176.300 -0.089 0.000 1.134 165 R CA 1.231 57.236 56.100 -0.157 0.000 0.975 165 R CB 0.037 30.213 30.300 -0.206 0.000 0.865 165 R HN 0.375 nan 8.270 nan 0.000 0.447 166 Q N 0.315 120.076 119.800 -0.065 0.000 1.994 166 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 166 Q C 0.398 176.379 176.000 -0.032 0.000 0.976 166 Q CA 1.139 56.918 55.803 -0.039 0.000 0.828 166 Q CB -0.103 28.620 28.738 -0.025 0.000 0.894 166 Q HN 0.281 nan 8.270 nan 0.000 0.432 167 R N 0.335 120.819 120.500 -0.026 0.000 2.679 167 R HA 0.208 4.548 4.340 -0.000 0.000 0.268 167 R C 0.137 176.420 176.300 -0.028 0.000 1.044 167 R CA 0.280 56.368 56.100 -0.019 0.000 1.105 167 R CB 0.292 30.587 30.300 -0.008 0.000 0.989 167 R HN 0.129 nan 8.270 nan 0.000 0.447 168 A N 3.574 126.379 122.820 -0.024 0.000 3.258 168 A HA 0.086 4.406 4.320 -0.000 0.000 0.275 168 A C 0.469 178.036 177.584 -0.029 0.000 1.452 168 A CA -0.355 51.664 52.037 -0.029 0.000 1.120 168 A CB -0.247 18.739 19.000 -0.024 0.000 1.107 168 A HN 0.468 nan 8.150 nan 0.000 0.651 169 R N -0.194 120.287 120.500 -0.031 0.000 3.064 169 R HA 0.188 4.528 4.340 -0.000 0.000 0.280 169 R C 1.243 177.514 176.300 -0.047 0.000 1.182 169 R CA 0.687 56.769 56.100 -0.031 0.000 1.155 169 R CB 0.355 30.638 30.300 -0.029 0.000 1.112 169 R HN 0.472 nan 8.270 nan 0.000 0.564 170 S N -0.776 114.892 115.700 -0.054 0.000 3.037 170 S HA 0.010 4.480 4.470 -0.000 0.000 0.173 170 S C 1.321 175.846 174.600 -0.125 0.000 0.681 170 S CA 0.193 58.352 58.200 -0.068 0.000 0.807 170 S CB -0.204 62.971 63.200 -0.042 0.000 0.789 170 S HN 0.526 nan 8.310 nan 0.000 0.637 171 E N 2.230 122.344 120.200 -0.143 0.000 2.012 171 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 171 E C 0.918 177.136 176.600 -0.636 0.000 1.007 171 E CA 1.542 57.756 56.400 -0.309 0.000 0.816 171 E CB -0.383 29.226 29.700 -0.152 0.000 0.762 171 E HN 0.790 nan 8.360 nan 0.000 0.451 172 E N 0.912 120.823 120.200 -0.482 0.000 1.999 172 E HA 0.115 4.465 4.350 -0.000 0.000 0.296 172 E C -0.022 176.462 176.600 -0.194 0.000 1.187 172 E CA 0.395 56.562 56.400 -0.388 0.000 1.229 172 E CB -0.018 29.638 29.700 -0.074 0.000 1.131 172 E HN 0.202 nan 8.360 nan 0.000 0.478 173 S N 0.014 115.583 115.700 -0.219 0.000 2.658 173 S HA 0.042 4.512 4.470 -0.000 0.000 0.277 173 S C 0.914 175.455 174.600 -0.098 0.000 1.078 173 S CA -0.265 57.860 58.200 -0.125 0.000 1.124 173 S CB 0.024 63.157 63.200 -0.112 0.000 1.016 173 S HN 0.461 nan 8.310 nan 0.000 0.543 174 C N 3.963 123.195 119.300 -0.114 0.000 2.470 174 C HA 0.641 5.101 4.460 -0.000 0.000 0.311 174 C C 0.594 175.588 174.990 0.005 0.000 1.387 174 C CA -0.800 58.192 59.018 -0.044 0.000 1.783 174 C CB -1.070 26.641 27.740 -0.049 0.000 2.416 174 C HN 0.578 nan 8.230 nan 0.000 0.558 175 V N -0.457 119.482 119.914 0.042 0.000 2.461 175 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 175 V C -2.417 173.842 176.094 0.275 0.000 1.047 175 V CA -1.940 60.432 62.300 0.120 0.000 0.955 175 V CB 0.112 32.045 31.823 0.183 0.000 0.988 175 V HN 0.096 nan 8.190 nan 0.000 0.471 176 P HA 0.095 nan 4.420 nan 0.000 0.271 176 P C 0.712 178.029 177.300 0.030 0.000 1.238 176 P CA -0.376 62.816 63.100 0.153 0.000 0.794 176 P CB 0.596 32.356 31.700 0.099 0.000 0.959 177 L N 1.935 122.964 121.223 -0.324 0.000 2.056 177 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 177 L C 2.148 178.917 176.870 -0.167 0.000 1.078 177 L CA 2.016 56.501 54.840 -0.592 0.000 0.749 177 L CB -1.054 40.599 42.059 -0.677 0.000 0.901 177 L HN 0.198 nan 8.230 nan 0.000 0.433 178 K N -1.338 119.029 120.400 -0.055 0.000 2.059 178 K HA -0.314 4.006 4.320 -0.000 0.000 0.212 178 K C 2.150 178.811 176.600 0.102 0.000 1.050 178 K CA 2.203 58.506 56.287 0.027 0.000 0.927 178 K CB -0.740 31.794 32.500 0.056 0.000 0.714 178 K HN 0.425 nan 8.250 nan 0.000 0.447 179 Y N 0.795 121.115 120.300 0.033 0.000 2.097 179 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 179 Y C 1.740 177.703 175.900 0.106 0.000 1.152 179 Y CA 1.997 60.152 58.100 0.092 0.000 1.136 179 Y CB -0.300 38.248 38.460 0.147 0.000 0.975 179 Y HN 0.033 nan 8.280 nan 0.000 0.498 180 L N -0.281 121.055 121.223 0.187 0.000 2.131 180 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 180 L C 2.432 179.344 176.870 0.071 0.000 1.092 180 L CA 1.558 56.473 54.840 0.125 0.000 0.759 180 L CB -0.618 41.544 42.059 0.172 0.000 0.903 180 L HN 0.367 nan 8.230 nan 0.000 0.435 181 Q N -0.145 119.675 119.800 0.034 0.000 2.046 181 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 181 Q C 2.081 178.131 176.000 0.083 0.000 0.975 181 Q CA 1.483 57.315 55.803 0.048 0.000 0.836 181 Q CB -0.099 28.642 28.738 0.005 0.000 0.896 181 Q HN 0.564 nan 8.270 nan 0.000 0.428 182 E N 0.849 121.059 120.200 0.016 0.000 2.058 182 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 182 E C 2.107 178.682 176.600 -0.042 0.000 0.997 182 E CA 0.961 57.349 56.400 -0.020 0.000 0.801 182 E CB -0.160 29.502 29.700 -0.063 0.000 0.746 182 E HN 0.278 nan 8.360 nan 0.000 0.450 183 L N 0.281 121.438 121.223 -0.110 0.000 2.042 183 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 183 L C 2.649 179.620 176.870 0.169 0.000 1.076 183 L CA 1.498 56.286 54.840 -0.086 0.000 0.749 183 L CB -0.508 41.455 42.059 -0.160 0.000 0.893 183 L HN 0.243 nan 8.230 nan 0.000 0.432 184 H N 0.106 119.225 119.070 0.083 0.000 2.290 184 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 184 H C 2.236 177.658 175.328 0.155 0.000 1.087 184 H CA 1.855 57.980 56.048 0.128 0.000 1.291 184 H CB 0.156 29.963 29.762 0.074 0.000 1.369 184 H HN 0.148 nan 8.280 nan 0.000 0.492 185 E N 0.322 120.591 120.200 0.114 0.000 2.118 185 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 185 E C 2.552 179.166 176.600 0.023 0.000 0.992 185 E CA 1.015 57.454 56.400 0.065 0.000 0.804 185 E CB -0.242 29.511 29.700 0.089 0.000 0.741 185 E HN 0.542 nan 8.360 nan 0.000 0.458 186 L N -0.239 120.985 121.223 0.001 0.000 2.093 186 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 186 L C 2.289 179.134 176.870 -0.042 0.000 1.085 186 L CA 1.051 55.860 54.840 -0.052 0.000 0.755 186 L CB -0.344 41.629 42.059 -0.143 0.000 0.904 186 L HN 0.168 nan 8.230 nan 0.000 0.435 187 H N -0.693 118.349 119.070 -0.048 0.000 2.423 187 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 187 H C 2.225 177.409 175.328 -0.241 0.000 1.075 187 H CA 1.055 57.061 56.048 -0.071 0.000 1.342 187 H CB 0.232 29.907 29.762 -0.146 0.000 1.395 187 H HN 0.221 nan 8.280 nan 0.000 0.530 188 E N 0.546 120.694 120.200 -0.087 0.000 2.028 188 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 188 E C 1.586 178.151 176.600 -0.060 0.000 0.988 188 E CA 0.981 57.295 56.400 -0.143 0.000 0.799 188 E CB -0.181 29.468 29.700 -0.085 0.000 0.755 188 E HN 0.572 nan 8.360 nan 0.000 0.447 189 D N -0.219 120.252 120.400 0.118 0.000 2.265 189 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 189 D C 1.664 178.027 176.300 0.104 0.000 0.977 189 D CA 0.679 54.782 54.000 0.172 0.000 0.871 189 D CB -0.178 40.677 40.800 0.091 0.000 0.925 189 D HN 0.278 nan 8.370 nan 0.000 0.485 190 W N 1.029 122.222 121.300 -0.178 0.000 2.601 190 W HA 0.127 4.787 4.660 -0.000 0.000 0.292 190 W C 1.783 178.162 176.519 -0.234 0.000 1.153 190 W CA 0.443 57.644 57.345 -0.240 0.000 1.448 190 W CB -0.556 28.749 29.460 -0.258 0.000 1.113 190 W HN -0.166 nan 8.180 nan 0.000 0.548 191 L N 0.124 121.015 121.223 -0.553 0.000 2.253 191 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 191 L C 2.262 178.888 176.870 -0.408 0.000 1.078 191 L CA 0.330 54.711 54.840 -0.766 0.000 0.805 191 L CB -0.606 40.802 42.059 -1.086 0.000 0.963 191 L HN -0.075 nan 8.230 nan 0.000 0.459 192 I N -0.574 119.792 120.570 -0.340 0.000 2.405 192 I HA -0.125 4.045 4.170 -0.000 0.000 0.236 192 I C 2.511 178.465 176.117 -0.271 0.000 1.071 192 I CA 1.271 62.388 61.300 -0.306 0.000 1.398 192 I CB -1.361 36.380 38.000 -0.431 0.000 1.162 192 I HN 0.263 nan 8.210 nan 0.000 0.432 193 H N 1.379 120.417 119.070 -0.054 0.000 2.545 193 H HA -0.049 4.507 4.556 -0.000 0.000 0.282 193 H C 0.775 176.074 175.328 -0.049 0.000 1.020 193 H CA 0.442 56.466 56.048 -0.040 0.000 1.243 193 H CB -0.305 29.440 29.762 -0.029 0.000 1.377 193 H HN 0.408 nan 8.280 nan 0.000 0.581 194 Q N 0.594 120.394 119.800 0.000 0.000 2.453 194 Q HA -0.242 4.098 4.340 -0.000 0.000 0.294 194 Q C 0.483 176.484 176.000 0.002 0.000 1.295 194 Q CA 0.197 55.986 55.803 -0.022 0.000 0.853 194 Q CB -0.656 28.061 28.738 -0.036 0.000 1.193 194 Q HN 0.497 nan 8.270 nan 0.000 0.461 195 R N -0.462 120.050 120.500 0.019 0.000 2.299 195 R HA 0.110 4.450 4.340 -0.000 0.000 0.197 195 R C 0.214 176.469 176.300 -0.075 0.000 0.971 195 R CA 0.199 56.290 56.100 -0.015 0.000 1.030 195 R CB 0.396 30.692 30.300 -0.006 0.000 0.932 195 R HN 0.089 nan 8.270 nan 0.000 0.477 196 R N 0.971 121.411 120.500 -0.100 0.000 2.668 196 R HA 0.200 4.540 4.340 -0.000 0.000 0.279 196 R C -2.002 174.185 176.300 -0.188 0.000 0.976 196 R CA -2.487 53.444 56.100 -0.282 0.000 0.978 196 R CB 0.460 30.360 30.300 -0.665 0.000 1.133 196 R HN -0.094 nan 8.270 nan 0.000 0.484 197 P HA -0.058 nan 4.420 nan 0.000 0.299 197 P C -0.013 177.275 177.300 -0.021 0.000 1.515 197 P CA 0.009 63.068 63.100 -0.068 0.000 0.770 197 P CB 0.174 31.863 31.700 -0.019 0.000 1.614 198 Q N 2.028 121.822 119.800 -0.010 0.000 2.386 198 Q HA 0.078 4.418 4.340 -0.000 0.000 0.282 198 Q C 0.505 176.477 176.000 -0.047 0.000 1.050 198 Q CA 0.464 56.289 55.803 0.038 0.000 0.918 198 Q CB 0.278 29.132 28.738 0.193 0.000 1.266 198 Q HN 0.172 nan 8.270 nan 0.000 0.423 199 S N 1.606 117.237 115.700 -0.114 0.000 2.592 199 S HA 0.450 4.920 4.470 -0.000 0.000 0.243 199 S C -0.414 174.124 174.600 -0.104 0.000 1.160 199 S CA -0.244 57.902 58.200 -0.091 0.000 1.145 199 S CB -0.918 62.241 63.200 -0.068 0.000 0.909 199 S HN 0.791 nan 8.310 nan 0.000 0.487 200 C N -0.139 119.093 119.300 -0.114 0.000 3.307 200 C HA 0.648 5.108 4.460 -0.000 0.000 0.333 200 C C -0.887 174.045 174.990 -0.097 0.000 1.291 200 C CA -0.964 57.992 59.018 -0.104 0.000 1.273 200 C CB 0.849 28.513 27.740 -0.127 0.000 1.580 200 C HN 0.319 nan 8.230 nan 0.000 0.481 201 K N 1.748 122.111 120.400 -0.061 0.000 2.518 201 K HA 0.405 4.725 4.320 -0.000 0.000 0.276 201 K C -0.277 176.285 176.600 -0.063 0.000 0.974 201 K CA 0.175 56.437 56.287 -0.042 0.000 0.986 201 K CB 0.534 33.038 32.500 0.006 0.000 0.901 201 K HN 0.698 nan 8.250 nan 0.000 0.497 202 V N 3.437 123.311 119.914 -0.068 0.000 2.656 202 V HA 0.302 4.422 4.120 -0.000 0.000 0.307 202 V C -0.721 175.358 176.094 -0.026 0.000 1.051 202 V CA -1.005 61.247 62.300 -0.081 0.000 0.893 202 V CB 1.873 33.600 31.823 -0.161 0.000 0.999 202 V HN 0.471 nan 8.190 nan 0.000 0.426 203 L N 5.054 126.281 121.223 0.006 0.000 2.318 203 L HA 0.556 4.896 4.340 -0.000 0.000 0.277 203 L C -0.338 176.546 176.870 0.024 0.000 1.008 203 L CA -0.050 54.803 54.840 0.023 0.000 0.846 203 L CB 1.811 43.898 42.059 0.048 0.000 1.220 203 L HN 0.502 nan 8.230 nan 0.000 0.423 204 V N 6.054 125.971 119.914 0.006 0.000 2.408 204 V HA 0.323 4.443 4.120 -0.000 0.000 0.267 204 V C 0.128 176.170 176.094 -0.087 0.000 1.047 204 V CA -0.353 61.925 62.300 -0.036 0.000 0.937 204 V CB 0.868 32.676 31.823 -0.026 0.000 0.999 204 V HN 0.460 nan 8.190 nan 0.000 0.472 205 L N 3.989 125.124 121.223 -0.146 0.000 2.316 205 L HA 0.451 4.791 4.340 -0.000 0.000 0.280 205 L C -0.062 176.699 176.870 -0.182 0.000 1.006 205 L CA -0.660 54.097 54.840 -0.139 0.000 0.836 205 L CB 1.680 43.653 42.059 -0.143 0.000 1.221 205 L HN 0.523 nan 8.230 nan 0.000 0.418 206 D N 3.426 123.746 120.400 -0.134 0.000 2.412 206 D HA 0.102 4.742 4.640 -0.000 0.000 0.257 206 D C 0.326 176.560 176.300 -0.109 0.000 1.217 206 D CA 0.187 54.112 54.000 -0.125 0.000 0.897 206 D CB 1.444 42.196 40.800 -0.079 0.000 1.132 206 D HN 0.576 nan 8.370 nan 0.000 0.493 207 A N 4.226 126.972 122.820 -0.123 0.000 3.260 207 A HA 0.362 4.681 4.320 -0.000 0.000 0.268 207 A C -0.388 177.167 177.584 -0.048 0.000 1.491 207 A CA -0.512 51.473 52.037 -0.088 0.000 1.181 207 A CB -0.045 18.893 19.000 -0.103 0.000 1.137 207 A HN 0.555 nan 8.150 nan 0.000 0.642 208 D N 0.000 120.377 120.400 -0.038 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 208 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683