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 1m7h_1_C DATA FIRST_RESID 6 DATA SEQUENCE TFHASALTRS ERTELRNQRG LTIWLTGLSA SGKSTLAVEL EHQLVRDRRV DATA SEQUENCE HAYRLDGDNI RFGLNKDLGF SEADRNENIR RIAEVAKLFA DSNSIAITSF DATA SEQUENCE ISPYRKDRDT ARQLHEVATP GEETGLPFVE VYVDVPVEVA EQRDPKGLYK DATA SEQUENCE KAREGVIKEF TGISAPYEAP ANPEVHVKNY ELPVQDAVKQ IIDYLDTKGY DATA SEQUENCE LPAK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.774 174.700 0.123 0.000 1.109 6 T CA 0.000 62.113 62.100 0.021 0.000 1.349 6 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 7 F N 0.140 120.038 119.950 -0.087 0.000 2.703 7 F HA 0.738 5.263 4.527 -0.002 0.000 0.308 7 F C -1.643 174.105 175.800 -0.086 0.000 1.126 7 F CA -1.147 56.830 58.000 -0.040 0.000 0.959 7 F CB 0.638 39.651 39.000 0.021 0.000 1.297 7 F HN 0.652 nan 8.300 nan 0.000 0.441 8 H N 1.993 121.135 119.070 0.120 0.000 2.668 8 H HA 0.663 5.218 4.556 -0.002 0.000 0.303 8 H C 0.519 175.939 175.328 0.154 0.000 1.074 8 H CA 0.072 56.128 56.048 0.012 0.000 1.406 8 H CB 1.758 31.546 29.762 0.044 0.000 1.442 8 H HN 0.906 nan 8.280 nan 0.000 0.482 9 A N 2.649 125.526 122.820 0.094 0.000 2.147 9 A HA 0.108 4.427 4.320 -0.002 0.000 0.211 9 A C 0.749 178.411 177.584 0.131 0.000 1.160 9 A CA 0.089 52.245 52.037 0.199 0.000 0.781 9 A CB 0.340 19.390 19.000 0.084 0.000 0.842 9 A HN 0.511 nan 8.150 nan 0.000 0.475 10 S N 0.511 116.270 115.700 0.099 0.000 2.480 10 S HA 0.601 5.070 4.470 -0.002 0.000 0.286 10 S C 0.363 175.003 174.600 0.066 0.000 1.180 10 S CA -0.268 57.973 58.200 0.068 0.000 1.075 10 S CB 1.263 64.490 63.200 0.045 0.000 0.996 10 S HN 0.655 nan 8.310 nan 0.000 0.487 11 A N 2.750 125.592 122.820 0.037 0.000 2.466 11 A HA 0.326 4.645 4.320 -0.002 0.000 0.238 11 A C 0.146 177.724 177.584 -0.009 0.000 1.074 11 A CA -0.405 51.638 52.037 0.010 0.000 0.774 11 A CB -0.077 18.924 19.000 0.000 0.000 1.015 11 A HN 0.706 nan 8.150 nan 0.000 0.498 12 L N 2.281 123.481 121.223 -0.038 0.000 2.601 12 L HA 0.129 4.467 4.340 -0.002 0.000 0.277 12 L C 1.347 178.201 176.870 -0.028 0.000 1.219 12 L CA 1.372 56.181 54.840 -0.052 0.000 0.915 12 L CB -0.328 41.689 42.059 -0.070 0.000 1.160 12 L HN 0.928 nan 8.230 nan 0.000 0.494 13 T N 2.010 116.554 114.554 -0.018 0.000 2.816 13 T HA 0.261 4.610 4.350 -0.002 0.000 0.282 13 T C 1.285 175.980 174.700 -0.009 0.000 0.993 13 T CA -0.362 61.733 62.100 -0.008 0.000 0.994 13 T CB 0.749 69.618 68.868 0.001 0.000 1.025 13 T HN 0.683 nan 8.240 nan 0.000 0.529 14 R N 0.335 120.833 120.500 -0.003 0.000 2.091 14 R HA -0.107 4.232 4.340 -0.002 0.000 0.238 14 R C 2.449 178.752 176.300 0.005 0.000 1.136 14 R CA 1.794 57.894 56.100 0.001 0.000 0.959 14 R CB -0.726 29.578 30.300 0.008 0.000 0.856 14 R HN 0.757 nan 8.270 nan 0.000 0.437 15 S N 0.739 116.444 115.700 0.008 0.000 2.348 15 S HA -0.151 4.317 4.470 -0.002 0.000 0.221 15 S C 1.621 176.225 174.600 0.007 0.000 1.033 15 S CA 1.570 59.777 58.200 0.011 0.000 1.010 15 S CB -0.179 63.029 63.200 0.013 0.000 0.891 15 S HN 0.465 nan 8.310 nan 0.000 0.442 16 E N 0.936 121.137 120.200 0.001 0.000 2.038 16 E HA -0.210 4.138 4.350 -0.002 0.000 0.195 16 E C 2.317 178.910 176.600 -0.011 0.000 1.000 16 E CA 1.085 57.482 56.400 -0.005 0.000 0.803 16 E CB -0.213 29.479 29.700 -0.015 0.000 0.750 16 E HN 0.365 nan 8.360 nan 0.000 0.448 17 R N 0.734 121.224 120.500 -0.017 0.000 2.091 17 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 17 R C 2.220 178.516 176.300 -0.007 0.000 1.136 17 R CA 1.988 58.076 56.100 -0.021 0.000 0.959 17 R CB -0.259 30.025 30.300 -0.026 0.000 0.856 17 R HN 0.085 nan 8.270 nan 0.000 0.437 18 T N 1.111 115.667 114.554 0.003 0.000 2.674 18 T HA -0.094 4.255 4.350 -0.002 0.000 0.265 18 T C 1.469 176.179 174.700 0.017 0.000 1.039 18 T CA 1.386 63.495 62.100 0.015 0.000 1.150 18 T CB -0.154 68.728 68.868 0.023 0.000 0.864 18 T HN 0.323 nan 8.240 nan 0.000 0.427 19 E N 0.872 121.080 120.200 0.014 0.000 2.110 19 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 19 E C 2.212 178.819 176.600 0.011 0.000 0.988 19 E CA 0.787 57.196 56.400 0.015 0.000 0.804 19 E CB -0.341 29.366 29.700 0.013 0.000 0.745 19 E HN 0.321 nan 8.360 nan 0.000 0.458 20 L N 0.624 121.850 121.223 0.004 0.000 2.109 20 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 20 L C 2.213 179.086 176.870 0.004 0.000 1.086 20 L CA 1.318 56.158 54.840 0.000 0.000 0.760 20 L CB -0.353 41.698 42.059 -0.013 0.000 0.910 20 L HN -0.062 nan 8.230 nan 0.000 0.437 21 R N -0.424 120.079 120.500 0.005 0.000 2.275 21 R HA 0.045 4.384 4.340 -0.002 0.000 0.199 21 R C 0.573 176.890 176.300 0.028 0.000 0.989 21 R CA 0.267 56.374 56.100 0.011 0.000 1.016 21 R CB -1.090 29.211 30.300 0.001 0.000 0.918 21 R HN 0.387 nan 8.270 nan 0.000 0.473 22 N N 1.272 119.989 118.700 0.027 0.000 2.758 22 N HA -0.227 4.512 4.740 -0.002 0.000 0.248 22 N C -1.076 174.461 175.510 0.044 0.000 1.076 22 N CA 1.300 54.371 53.050 0.034 0.000 0.696 22 N CB -0.787 37.720 38.487 0.033 0.000 0.979 22 N HN 0.641 nan 8.380 nan 0.000 0.550 23 Q N -2.136 117.692 119.800 0.047 0.000 2.900 23 Q HA 0.426 4.765 4.340 -0.002 0.000 0.297 23 Q C -1.250 174.785 176.000 0.059 0.000 0.889 23 Q CA -1.154 54.685 55.803 0.061 0.000 0.777 23 Q CB 0.774 29.556 28.738 0.074 0.000 1.518 23 Q HN 0.186 nan 8.270 nan 0.000 0.430 24 R N -0.400 120.142 120.500 0.070 0.000 2.705 24 R HA 0.830 5.169 4.340 -0.002 0.000 0.246 24 R C -0.248 176.084 176.300 0.053 0.000 1.142 24 R CA -0.439 55.697 56.100 0.060 0.000 1.114 24 R CB 1.485 31.830 30.300 0.074 0.000 1.256 24 R HN 0.732 nan 8.270 nan 0.000 0.536 25 G N 0.439 109.262 108.800 0.038 0.000 2.482 25 G HA2 0.683 4.642 3.960 -0.002 0.000 0.317 25 G HA3 0.683 4.642 3.960 -0.002 0.000 0.317 25 G C -1.157 173.755 174.900 0.020 0.000 1.241 25 G CA -0.642 44.490 45.100 0.055 0.000 0.967 25 G HN 0.532 nan 8.290 nan 0.000 0.482 26 L N -2.020 119.231 121.223 0.046 0.000 3.079 26 L HA 0.820 5.159 4.340 -0.002 0.000 0.278 26 L C -0.859 176.063 176.870 0.086 0.000 1.026 26 L CA -1.104 53.743 54.840 0.011 0.000 0.963 26 L CB 1.491 43.415 42.059 -0.225 0.000 1.526 26 L HN 0.425 nan 8.230 nan 0.000 0.397 27 T N 1.414 116.006 114.554 0.064 0.000 2.824 27 T HA 0.715 5.064 4.350 -0.002 0.000 0.282 27 T C -0.592 174.028 174.700 -0.134 0.000 0.993 27 T CA -0.176 61.945 62.100 0.035 0.000 0.967 27 T CB 1.333 70.252 68.868 0.085 0.000 0.960 27 T HN 0.477 nan 8.240 nan 0.000 0.441 28 I N 2.951 123.471 120.570 -0.084 0.000 2.359 28 I HA 0.291 4.460 4.170 -0.002 0.000 0.284 28 I C -0.671 175.384 176.117 -0.103 0.000 1.018 28 I CA -0.690 60.545 61.300 -0.109 0.000 1.173 28 I CB 0.990 38.965 38.000 -0.041 0.000 1.326 28 I HN 0.505 nan 8.210 nan 0.000 0.462 29 W N 9.014 130.080 121.300 -0.391 0.000 2.288 29 W HA 0.443 5.102 4.660 -0.002 0.000 0.325 29 W C -1.356 175.092 176.519 -0.117 0.000 1.019 29 W CA -0.749 56.438 57.345 -0.263 0.000 1.403 29 W CB 0.956 30.141 29.460 -0.458 0.000 1.226 29 W HN 0.330 nan 8.180 nan 0.000 0.391 30 L N 5.739 126.885 121.223 -0.128 0.000 2.349 30 L HA 0.382 4.721 4.340 -0.002 0.000 0.275 30 L C 0.683 177.594 176.870 0.069 0.000 1.115 30 L CA 0.123 54.955 54.840 -0.013 0.000 0.820 30 L CB 1.187 43.189 42.059 -0.094 0.000 1.135 30 L HN 0.228 nan 8.230 nan 0.000 0.445 31 T N 1.551 116.251 114.554 0.243 0.000 2.909 31 T HA 0.841 5.190 4.350 -0.002 0.000 0.299 31 T C -0.492 174.396 174.700 0.313 0.000 1.073 31 T CA -0.001 62.303 62.100 0.340 0.000 0.999 31 T CB 1.858 71.020 68.868 0.491 0.000 1.098 31 T HN 0.978 nan 8.240 nan 0.000 0.477 32 G N 2.349 111.239 108.800 0.149 0.000 2.339 32 G HA2 0.355 4.313 3.960 -0.002 0.000 0.302 32 G HA3 0.355 4.313 3.960 -0.002 0.000 0.302 32 G C -1.387 173.260 174.900 -0.423 0.000 1.425 32 G CA -0.951 44.005 45.100 -0.240 0.000 0.899 32 G HN 0.894 nan 8.290 nan 0.000 0.619 33 L N 0.540 121.441 121.223 -0.537 0.000 2.483 33 L HA 0.337 4.676 4.340 -0.002 0.000 0.277 33 L C 1.598 178.400 176.870 -0.112 0.000 1.248 33 L CA 0.020 54.677 54.840 -0.304 0.000 0.825 33 L CB 0.587 42.548 42.059 -0.164 0.000 1.096 33 L HN 0.605 nan 8.230 nan 0.000 0.512 34 S N 1.015 116.687 115.700 -0.047 0.000 2.549 34 S HA 0.331 4.799 4.470 -0.002 0.000 0.283 34 S C 0.808 175.536 174.600 0.212 0.000 1.320 34 S CA 0.119 58.341 58.200 0.037 0.000 1.058 34 S CB 0.405 63.587 63.200 -0.030 0.000 0.882 34 S HN 0.998 nan 8.310 nan 0.000 0.498 35 A N 2.819 125.716 122.820 0.127 0.000 3.021 35 A HA -0.185 4.134 4.320 -0.002 0.000 0.257 35 A C 1.610 179.204 177.584 0.016 0.000 1.277 35 A CA 1.511 53.606 52.037 0.098 0.000 1.012 35 A CB -2.943 16.166 19.000 0.181 0.000 1.147 35 A HN 1.757 nan 8.150 nan 0.000 0.861 36 S N -1.712 113.979 115.700 -0.015 0.000 2.481 36 S HA 0.364 4.833 4.470 -0.002 0.000 0.231 36 S C 2.205 176.783 174.600 -0.037 0.000 0.996 36 S CA 1.474 59.643 58.200 -0.051 0.000 0.942 36 S CB -0.038 63.110 63.200 -0.087 0.000 0.768 36 S HN 2.563 nan 8.310 nan 0.000 0.520 37 G N 1.140 109.920 108.800 -0.034 0.000 2.143 37 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.175 37 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.175 37 G C 0.635 175.504 174.900 -0.051 0.000 1.004 37 G CA 0.141 45.219 45.100 -0.036 0.000 0.671 37 G HN 0.462 nan 8.290 nan 0.000 0.512 38 K N 0.502 120.864 120.400 -0.065 0.000 2.009 38 K HA -0.080 4.239 4.320 -0.002 0.000 0.210 38 K C 2.632 179.161 176.600 -0.117 0.000 1.049 38 K CA 1.736 57.970 56.287 -0.089 0.000 0.929 38 K CB -0.318 32.115 32.500 -0.112 0.000 0.714 38 K HN 0.295 nan 8.250 nan 0.000 0.440 39 S N 0.163 115.787 115.700 -0.126 0.000 2.383 39 S HA -0.122 4.347 4.470 -0.002 0.000 0.227 39 S C 1.902 176.443 174.600 -0.098 0.000 1.026 39 S CA 1.662 59.778 58.200 -0.140 0.000 0.981 39 S CB -0.308 62.811 63.200 -0.136 0.000 0.818 39 S HN 0.292 nan 8.310 nan 0.000 0.472 40 T N 2.544 117.056 114.554 -0.070 0.000 2.708 40 T HA -0.024 4.325 4.350 -0.002 0.000 0.266 40 T C 1.615 176.287 174.700 -0.046 0.000 1.037 40 T CA 1.244 63.314 62.100 -0.050 0.000 1.146 40 T CB -0.339 68.505 68.868 -0.039 0.000 0.865 40 T HN 0.196 nan 8.240 nan 0.000 0.435 41 L N 1.137 122.329 121.223 -0.051 0.000 2.056 41 L HA 0.099 4.438 4.340 -0.002 0.000 0.207 41 L C 2.781 179.621 176.870 -0.051 0.000 1.078 41 L CA 1.420 56.234 54.840 -0.043 0.000 0.749 41 L CB -1.400 40.635 42.059 -0.041 0.000 0.901 41 L HN 0.233 nan 8.230 nan 0.000 0.433 42 A N -1.025 121.745 122.820 -0.082 0.000 1.877 42 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 42 A C 2.420 179.951 177.584 -0.087 0.000 1.186 42 A CA 1.943 53.916 52.037 -0.107 0.000 0.620 42 A CB -0.951 17.947 19.000 -0.171 0.000 0.822 42 A HN 0.199 nan 8.150 nan 0.000 0.443 43 V N 0.105 119.978 119.914 -0.068 0.000 2.287 43 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 43 V C 2.672 178.816 176.094 0.084 0.000 1.053 43 V CA 2.528 64.820 62.300 -0.014 0.000 1.027 43 V CB -0.674 31.151 31.823 0.003 0.000 0.646 43 V HN 0.737 nan 8.190 nan 0.000 0.447 44 E N 0.184 120.416 120.200 0.053 0.000 2.106 44 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 44 E C 1.908 178.545 176.600 0.062 0.000 0.984 44 E CA 1.164 57.602 56.400 0.063 0.000 0.806 44 E CB -0.458 29.243 29.700 0.001 0.000 0.750 44 E HN 0.409 nan 8.360 nan 0.000 0.458 45 L N 1.228 122.462 121.223 0.019 0.000 2.046 45 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 45 L C 2.270 179.146 176.870 0.009 0.000 1.077 45 L CA 2.445 57.291 54.840 0.011 0.000 0.747 45 L CB -0.759 41.293 42.059 -0.011 0.000 0.896 45 L HN 0.315 nan 8.230 nan 0.000 0.432 46 E N -1.665 118.522 120.200 -0.022 0.000 2.077 46 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 46 E C 2.184 178.753 176.600 -0.052 0.000 0.989 46 E CA 1.200 57.559 56.400 -0.067 0.000 0.800 46 E CB -0.223 29.391 29.700 -0.144 0.000 0.746 46 E HN 0.640 nan 8.360 nan 0.000 0.452 47 H N 0.601 119.646 119.070 -0.042 0.000 2.289 47 H HA -0.139 4.416 4.556 -0.001 0.000 0.296 47 H C 2.289 177.606 175.328 -0.018 0.000 1.091 47 H CA 2.033 58.063 56.048 -0.030 0.000 1.274 47 H CB -0.044 29.700 29.762 -0.029 0.000 1.364 47 H HN 0.384 nan 8.280 nan 0.000 0.490 48 Q N 0.085 119.958 119.800 0.122 0.000 2.124 48 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 48 Q C 2.732 178.759 176.000 0.046 0.000 0.977 48 Q CA 0.878 56.721 55.803 0.068 0.000 0.850 48 Q CB -0.004 28.763 28.738 0.048 0.000 0.901 48 Q HN 0.416 nan 8.270 nan 0.000 0.429 49 L N -0.115 121.128 121.223 0.034 0.000 2.017 49 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 49 L C 2.341 179.225 176.870 0.023 0.000 1.073 49 L CA 0.901 55.759 54.840 0.030 0.000 0.745 49 L CB -0.441 41.634 42.059 0.026 0.000 0.894 49 L HN 0.087 nan 8.230 nan 0.000 0.432 50 V N -0.568 119.346 119.914 -0.001 0.000 2.407 50 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 50 V C 2.512 178.611 176.094 0.009 0.000 1.041 50 V CA 1.480 63.772 62.300 -0.014 0.000 1.040 50 V CB -0.501 31.281 31.823 -0.069 0.000 0.671 50 V HN 0.364 nan 8.190 nan 0.000 0.455 51 R N 1.144 121.661 120.500 0.028 0.000 2.065 51 R HA -0.085 4.254 4.340 -0.002 0.000 0.224 51 R C 1.958 178.281 176.300 0.038 0.000 1.161 51 R CA 2.137 58.265 56.100 0.047 0.000 0.923 51 R CB -0.885 29.468 30.300 0.089 0.000 0.822 51 R HN 0.442 nan 8.270 nan 0.000 0.437 52 D N 0.050 120.474 120.400 0.040 0.000 2.084 52 D HA -0.094 4.545 4.640 -0.002 0.000 0.196 52 D C 1.726 178.044 176.300 0.031 0.000 0.985 52 D CA 1.151 55.171 54.000 0.032 0.000 0.826 52 D CB -0.083 40.735 40.800 0.030 0.000 0.978 52 D HN 0.104 nan 8.370 nan 0.000 0.456 53 R N -0.275 120.245 120.500 0.034 0.000 2.310 53 R HA 0.222 4.560 4.340 -0.002 0.000 0.202 53 R C 0.893 177.217 176.300 0.039 0.000 0.933 53 R CA 0.632 56.754 56.100 0.037 0.000 1.054 53 R CB -0.924 29.402 30.300 0.044 0.000 0.985 53 R HN 0.182 nan 8.270 nan 0.000 0.489 54 R N 0.249 120.770 120.500 0.036 0.000 3.627 54 R HA -0.152 4.186 4.340 -0.002 0.000 0.281 54 R C 0.481 176.812 176.300 0.051 0.000 1.140 54 R CA 1.188 57.311 56.100 0.038 0.000 0.761 54 R CB -3.283 nan 30.300 nan 0.000 1.181 54 R HN 0.256 nan 8.270 nan 0.000 0.472 55 V N -4.017 115.932 119.914 0.058 0.000 3.267 55 V HA 0.807 4.926 4.120 -0.002 0.000 0.317 55 V C 0.602 176.760 176.094 0.108 0.000 1.131 55 V CA -1.043 61.310 62.300 0.088 0.000 1.031 55 V CB 2.014 33.892 31.823 0.090 0.000 1.159 55 V HN 0.638 nan 8.190 nan 0.000 0.454 56 H N 1.003 120.106 119.070 0.055 0.000 2.519 56 H HA 0.785 5.340 4.556 -0.002 0.000 0.316 56 H C -0.484 174.893 175.328 0.082 0.000 1.065 56 H CA 0.344 56.434 56.048 0.069 0.000 1.264 56 H CB 1.073 30.882 29.762 0.078 0.000 1.413 56 H HN 1.158 nan 8.280 nan 0.000 0.465 57 A N 5.172 127.966 122.820 -0.044 0.000 2.498 57 A HA 0.549 4.868 4.320 -0.002 0.000 0.298 57 A C -2.182 175.389 177.584 -0.022 0.000 1.075 57 A CA -0.664 51.393 52.037 0.033 0.000 0.714 57 A CB 1.889 20.885 19.000 -0.006 0.000 1.299 57 A HN 0.658 nan 8.150 nan 0.000 0.407 58 Y N 0.700 120.890 120.300 -0.183 0.000 2.441 58 Y HA 0.567 5.115 4.550 -0.002 0.000 0.334 58 Y C -0.440 175.276 175.900 -0.306 0.000 1.061 58 Y CA -0.647 57.272 58.100 -0.302 0.000 1.032 58 Y CB 1.617 39.793 38.460 -0.474 0.000 1.266 58 Y HN 0.777 nan 8.280 nan 0.000 0.441 59 R N 5.694 125.664 120.500 -0.884 0.000 2.349 59 R HA 0.639 4.978 4.340 -0.002 0.000 0.299 59 R C -1.344 174.495 176.300 -0.768 0.000 1.027 59 R CA -0.718 54.979 56.100 -0.672 0.000 0.958 59 R CB 1.080 31.086 30.300 -0.490 0.000 1.047 59 R HN 0.590 nan 8.270 nan 0.000 0.468 60 L N 3.705 124.676 121.223 -0.420 0.000 2.333 60 L HA 0.452 4.791 4.340 -0.002 0.000 0.280 60 L C -0.614 176.113 176.870 -0.239 0.000 1.004 60 L CA -0.627 54.095 54.840 -0.196 0.000 0.820 60 L CB 1.439 43.518 42.059 0.034 0.000 1.247 60 L HN 0.792 nan 8.230 nan 0.000 0.416 61 D N 1.480 121.731 120.400 -0.248 0.000 2.768 61 D HA 0.193 4.832 4.640 -0.002 0.000 0.327 61 D C 0.834 176.979 176.300 -0.258 0.000 1.302 61 D CA -0.116 53.466 54.000 -0.696 0.000 0.897 61 D CB 0.773 41.192 40.800 -0.634 0.000 1.420 61 D HN 0.345 nan 8.370 nan 0.000 0.494 62 G N -0.126 108.471 108.800 -0.338 0.000 2.556 62 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.220 62 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.220 62 G C 0.890 175.712 174.900 -0.129 0.000 1.156 62 G CA 1.556 46.609 45.100 -0.079 0.000 0.766 62 G HN 0.621 nan 8.290 nan 0.000 0.583 63 D N 1.306 121.630 120.400 -0.127 0.000 2.104 63 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 63 D C 2.160 178.456 176.300 -0.007 0.000 0.994 63 D CA 1.643 55.605 54.000 -0.062 0.000 0.830 63 D CB -0.253 40.519 40.800 -0.047 0.000 0.959 63 D HN 0.533 nan 8.370 nan 0.000 0.452 64 N N 0.032 118.730 118.700 -0.004 0.000 2.280 64 N HA -0.029 4.710 4.740 -0.002 0.000 0.192 64 N C 1.287 176.852 175.510 0.091 0.000 1.109 64 N CA 0.164 53.252 53.050 0.062 0.000 0.855 64 N CB 0.261 38.791 38.487 0.073 0.000 0.974 64 N HN 0.193 nan 8.380 nan 0.000 0.482 65 I N 0.249 120.863 120.570 0.073 0.000 3.136 65 I HA 0.148 4.317 4.170 -0.002 0.000 0.262 65 I C 2.324 178.447 176.117 0.011 0.000 1.132 65 I CA 0.158 61.512 61.300 0.091 0.000 1.450 65 I CB -0.705 37.406 38.000 0.184 0.000 1.315 65 I HN 0.120 nan 8.210 nan 0.000 0.460 66 R N 0.864 121.306 120.500 -0.097 0.000 2.117 66 R HA -0.156 4.183 4.340 -0.002 0.000 0.243 66 R C 1.643 177.809 176.300 -0.224 0.000 1.143 66 R CA 1.861 57.802 56.100 -0.265 0.000 0.968 66 R CB -0.158 29.820 30.300 -0.536 0.000 0.863 66 R HN 0.248 nan 8.270 nan 0.000 0.444 67 F N -1.361 118.620 119.950 0.051 0.000 2.641 67 F HA 0.285 4.811 4.527 -0.002 0.000 0.302 67 F C 1.418 177.242 175.800 0.039 0.000 1.098 67 F CA -0.437 57.586 58.000 0.039 0.000 1.318 67 F CB 1.138 40.162 39.000 0.039 0.000 1.035 67 F HN 0.152 nan 8.300 nan 0.000 0.551 68 G N -0.009 108.896 108.800 0.176 0.000 2.667 68 G HA2 0.058 4.017 3.960 -0.002 0.000 0.209 68 G HA3 0.058 4.017 3.960 -0.002 0.000 0.209 68 G C 0.776 175.732 174.900 0.093 0.000 1.963 68 G CA -0.132 45.047 45.100 0.132 0.000 0.728 68 G HN 0.016 nan 8.290 nan 0.000 0.807 69 L N 1.088 122.360 121.223 0.082 0.000 2.021 69 L HA -0.026 4.312 4.340 -0.002 0.000 0.215 69 L C 1.262 178.155 176.870 0.038 0.000 1.074 69 L CA 1.955 56.831 54.840 0.061 0.000 0.760 69 L CB -0.489 41.612 42.059 0.070 0.000 0.889 69 L HN 0.249 nan 8.230 nan 0.000 0.433 70 N N -0.454 118.262 118.700 0.025 0.000 2.279 70 N HA 0.023 4.762 4.740 -0.002 0.000 0.226 70 N C 1.161 176.669 175.510 -0.003 0.000 1.126 70 N CA 0.400 53.445 53.050 -0.007 0.000 0.846 70 N CB -0.039 38.422 38.487 -0.044 0.000 1.050 70 N HN 0.580 nan 8.380 nan 0.000 0.502 71 K N 0.382 120.810 120.400 0.047 0.000 2.360 71 K HA -0.119 4.200 4.320 -0.002 0.000 0.201 71 K C 0.578 177.205 176.600 0.045 0.000 1.046 71 K CA 1.331 57.673 56.287 0.091 0.000 0.945 71 K CB 0.029 32.615 32.500 0.144 0.000 0.750 71 K HN 0.063 nan 8.250 nan 0.000 0.464 72 D N 1.141 121.550 120.400 0.014 0.000 2.349 72 D HA -0.031 4.608 4.640 -0.002 0.000 0.215 72 D C 0.476 176.754 176.300 -0.035 0.000 1.016 72 D CA 0.061 54.060 54.000 -0.003 0.000 0.870 72 D CB -0.034 40.767 40.800 0.001 0.000 0.917 72 D HN 0.249 nan 8.370 nan 0.000 0.524 73 L N 0.524 121.707 121.223 -0.067 0.000 2.307 73 L HA 0.594 4.933 4.340 -0.002 0.000 0.282 73 L C 1.136 177.871 176.870 -0.225 0.000 1.051 73 L CA -0.818 53.950 54.840 -0.119 0.000 0.804 73 L CB 1.953 43.941 42.059 -0.119 0.000 1.197 73 L HN -0.058 nan 8.230 nan 0.000 0.431 74 G N 0.697 109.352 108.800 -0.242 0.000 2.890 74 G HA2 0.388 4.347 3.960 -0.002 0.000 0.189 74 G HA3 0.388 4.347 3.960 -0.002 0.000 0.189 74 G C -0.218 174.346 174.900 -0.560 0.000 1.342 74 G CA -0.266 44.597 45.100 -0.394 0.000 1.026 74 G HN 0.442 nan 8.290 nan 0.000 0.579 75 F N 1.024 120.995 119.950 0.036 0.000 2.653 75 F HA 0.265 4.790 4.527 -0.002 0.000 0.304 75 F C 1.836 177.655 175.800 0.032 0.000 1.092 75 F CA -0.483 57.541 58.000 0.039 0.000 1.279 75 F CB 0.048 39.077 39.000 0.047 0.000 1.044 75 F HN 0.258 nan 8.300 nan 0.000 0.564 76 S N -0.390 115.379 115.700 0.115 0.000 2.589 76 S HA 0.010 4.479 4.470 -0.002 0.000 0.265 76 S C 1.470 176.102 174.600 0.054 0.000 1.342 76 S CA -0.528 57.718 58.200 0.077 0.000 1.005 76 S CB 0.983 64.206 63.200 0.038 0.000 0.909 76 S HN 0.252 nan 8.310 nan 0.000 0.555 77 E N 1.155 121.373 120.200 0.029 0.000 2.051 77 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 77 E C 2.413 179.006 176.600 -0.013 0.000 0.991 77 E CA 1.499 57.898 56.400 -0.001 0.000 0.799 77 E CB -0.806 28.876 29.700 -0.029 0.000 0.748 77 E HN 0.824 nan 8.360 nan 0.000 0.449 78 A N 1.602 124.414 122.820 -0.013 0.000 1.892 78 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 78 A C 1.859 179.431 177.584 -0.021 0.000 1.188 78 A CA 2.130 54.155 52.037 -0.019 0.000 0.631 78 A CB -0.519 18.471 19.000 -0.016 0.000 0.822 78 A HN 0.147 nan 8.150 nan 0.000 0.447 79 D N -0.942 119.446 120.400 -0.020 0.000 2.144 79 D HA -0.078 4.561 4.640 -0.002 0.000 0.200 79 D C 2.178 178.456 176.300 -0.037 0.000 0.978 79 D CA 0.716 54.692 54.000 -0.040 0.000 0.833 79 D CB -0.236 40.524 40.800 -0.067 0.000 0.961 79 D HN 0.173 nan 8.370 nan 0.000 0.470 80 R N 0.758 121.256 120.500 -0.004 0.000 2.092 80 R HA 0.014 4.353 4.340 -0.002 0.000 0.231 80 R C 1.722 178.031 176.300 0.016 0.000 1.119 80 R CA 0.588 56.704 56.100 0.028 0.000 0.970 80 R CB -0.852 29.500 30.300 0.087 0.000 0.864 80 R HN 0.271 nan 8.270 nan 0.000 0.440 81 N N 0.865 119.563 118.700 -0.004 0.000 2.171 81 N HA -0.152 4.587 4.740 -0.002 0.000 0.184 81 N C 1.690 177.191 175.510 -0.016 0.000 1.021 81 N CA 0.961 54.004 53.050 -0.013 0.000 0.854 81 N CB -0.156 38.311 38.487 -0.033 0.000 0.994 81 N HN 0.224 nan 8.380 nan 0.000 0.426 82 E N 1.360 121.547 120.200 -0.023 0.000 2.150 82 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 82 E C 1.571 178.152 176.600 -0.031 0.000 0.985 82 E CA 0.892 57.276 56.400 -0.025 0.000 0.814 82 E CB -0.307 29.376 29.700 -0.028 0.000 0.752 82 E HN 0.274 nan 8.360 nan 0.000 0.466 83 N N -0.168 118.505 118.700 -0.044 0.000 2.084 83 N HA -0.130 4.609 4.740 -0.002 0.000 0.190 83 N C 1.573 177.034 175.510 -0.082 0.000 1.030 83 N CA 1.769 54.771 53.050 -0.080 0.000 0.849 83 N CB -0.158 38.274 38.487 -0.092 0.000 1.012 83 N HN 0.156 nan 8.380 nan 0.000 0.423 84 I N 0.847 121.403 120.570 -0.023 0.000 2.226 84 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 84 I C 2.468 178.629 176.117 0.073 0.000 1.100 84 I CA 0.998 62.332 61.300 0.058 0.000 1.374 84 I CB -1.161 36.897 38.000 0.096 0.000 1.057 84 I HN 0.354 nan 8.210 nan 0.000 0.413 85 R N 1.058 121.572 120.500 0.023 0.000 2.080 85 R HA -0.174 4.165 4.340 -0.002 0.000 0.236 85 R C 2.502 178.827 176.300 0.042 0.000 1.137 85 R CA 1.558 57.670 56.100 0.019 0.000 0.943 85 R CB -0.098 30.199 30.300 -0.006 0.000 0.846 85 R HN 0.282 nan 8.270 nan 0.000 0.431 86 R N 0.094 120.608 120.500 0.023 0.000 2.083 86 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 86 R C 2.425 178.768 176.300 0.071 0.000 1.137 86 R CA 1.817 57.937 56.100 0.033 0.000 0.951 86 R CB -0.465 29.840 30.300 0.009 0.000 0.851 86 R HN 0.311 nan 8.270 nan 0.000 0.434 87 I N 0.683 121.281 120.570 0.047 0.000 2.208 87 I HA -0.304 3.864 4.170 -0.002 0.000 0.245 87 I C 2.642 178.927 176.117 0.282 0.000 1.097 87 I CA 1.416 62.763 61.300 0.079 0.000 1.363 87 I CB -0.401 37.500 38.000 -0.166 0.000 1.051 87 I HN 0.220 nan 8.210 nan 0.000 0.413 88 A N 0.175 123.206 122.820 0.352 0.000 1.902 88 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 88 A C 2.241 180.000 177.584 0.292 0.000 1.181 88 A CA 1.421 53.727 52.037 0.447 0.000 0.623 88 A CB -0.430 18.728 19.000 0.263 0.000 0.818 88 A HN 0.345 nan 8.150 nan 0.000 0.443 89 E N -0.127 120.164 120.200 0.153 0.000 2.153 89 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 89 E C 2.161 178.830 176.600 0.114 0.000 0.988 89 E CA 1.241 57.685 56.400 0.074 0.000 0.811 89 E CB -0.420 29.304 29.700 0.039 0.000 0.746 89 E HN 0.413 nan 8.360 nan 0.000 0.466 90 V N 1.438 121.462 119.914 0.184 0.000 2.379 90 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 90 V C 2.445 178.772 176.094 0.388 0.000 1.044 90 V CA 1.622 64.072 62.300 0.249 0.000 1.036 90 V CB -0.746 31.242 31.823 0.276 0.000 0.664 90 V HN 0.230 nan 8.190 nan 0.000 0.453 91 A N -0.199 122.871 122.820 0.416 0.000 1.908 91 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 91 A C 2.331 180.181 177.584 0.443 0.000 1.181 91 A CA 2.285 54.617 52.037 0.492 0.000 0.627 91 A CB -0.508 18.839 19.000 0.578 0.000 0.818 91 A HN 0.524 nan 8.150 nan 0.000 0.445 92 K N -0.346 120.187 120.400 0.222 0.000 2.097 92 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 92 K C 1.869 178.484 176.600 0.026 0.000 1.049 92 K CA 1.315 57.548 56.287 -0.090 0.000 0.933 92 K CB -0.298 31.984 32.500 -0.362 0.000 0.717 92 K HN 0.502 nan 8.250 nan 0.000 0.442 93 L N -0.143 121.110 121.223 0.050 0.000 2.046 93 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 93 L C 2.284 179.121 176.870 -0.056 0.000 1.077 93 L CA 1.210 56.027 54.840 -0.038 0.000 0.747 93 L CB -0.444 41.553 42.059 -0.104 0.000 0.896 93 L HN 0.135 nan 8.230 nan 0.000 0.432 94 F N 0.064 120.059 119.950 0.076 0.000 2.134 94 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 94 F C 2.590 178.435 175.800 0.075 0.000 1.097 94 F CA 1.358 59.409 58.000 0.086 0.000 1.264 94 F CB -0.614 38.489 39.000 0.171 0.000 1.001 94 F HN 0.010 nan 8.300 nan 0.000 0.479 95 A N -0.609 122.377 122.820 0.276 0.000 1.930 95 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 95 A C 1.841 179.481 177.584 0.092 0.000 1.175 95 A CA 1.996 54.147 52.037 0.190 0.000 0.627 95 A CB -0.924 18.215 19.000 0.231 0.000 0.815 95 A HN 0.374 nan 8.150 nan 0.000 0.443 96 D N -0.026 120.402 120.400 0.046 0.000 2.219 96 D HA -0.119 4.520 4.640 -0.002 0.000 0.205 96 D C 2.026 178.311 176.300 -0.024 0.000 0.970 96 D CA 1.541 55.540 54.000 -0.002 0.000 0.851 96 D CB -0.053 40.728 40.800 -0.031 0.000 0.943 96 D HN 0.462 nan 8.370 nan 0.000 0.488 97 S N -0.947 114.728 115.700 -0.042 0.000 2.603 97 S HA -0.008 4.461 4.470 -0.002 0.000 0.220 97 S C 0.561 175.125 174.600 -0.060 0.000 0.967 97 S CA -0.060 58.089 58.200 -0.086 0.000 0.920 97 S CB -0.431 62.667 63.200 -0.170 0.000 0.773 97 S HN 0.328 nan 8.310 nan 0.000 0.529 98 N N 0.687 119.385 118.700 -0.002 0.000 2.783 98 N HA -0.144 4.595 4.740 -0.002 0.000 0.247 98 N C -0.621 174.915 175.510 0.043 0.000 1.089 98 N CA 0.890 53.951 53.050 0.019 0.000 0.690 98 N CB -1.463 37.024 38.487 -0.000 0.000 0.991 98 N HN 0.601 nan 8.380 nan 0.000 0.552 99 S N -0.009 115.757 115.700 0.110 0.000 2.638 99 S HA 0.761 5.230 4.470 -0.002 0.000 0.302 99 S C -0.301 174.441 174.600 0.236 0.000 1.096 99 S CA -0.696 57.647 58.200 0.237 0.000 0.953 99 S CB 1.796 65.233 63.200 0.395 0.000 1.107 99 S HN 0.227 nan 8.310 nan 0.000 0.503 100 I N 2.852 123.561 120.570 0.232 0.000 2.328 100 I HA 0.432 4.601 4.170 -0.002 0.000 0.287 100 I C 0.314 176.507 176.117 0.126 0.000 1.012 100 I CA -0.617 60.771 61.300 0.146 0.000 1.195 100 I CB 1.192 39.251 38.000 0.097 0.000 1.350 100 I HN 0.726 nan 8.210 nan 0.000 0.464 101 A N 8.136 131.037 122.820 0.135 0.000 2.328 101 A HA 0.717 5.035 4.320 -0.002 0.000 0.284 101 A C -0.377 177.207 177.584 -0.001 0.000 1.160 101 A CA -0.205 51.875 52.037 0.071 0.000 0.818 101 A CB 0.256 19.375 19.000 0.198 0.000 1.087 101 A HN 0.704 nan 8.150 nan 0.000 0.504 102 I N 2.584 123.096 120.570 -0.097 0.000 2.410 102 I HA 0.345 4.514 4.170 -0.002 0.000 0.286 102 I C 0.275 176.269 176.117 -0.206 0.000 1.009 102 I CA -0.260 60.959 61.300 -0.136 0.000 1.111 102 I CB 2.275 40.182 38.000 -0.155 0.000 1.262 102 I HN 0.742 nan 8.210 nan 0.000 0.443 103 T N 1.660 116.068 114.554 -0.243 0.000 2.855 103 T HA 0.628 4.977 4.350 -0.002 0.000 0.281 103 T C -0.133 174.278 174.700 -0.482 0.000 1.007 103 T CA -0.741 61.145 62.100 -0.357 0.000 1.009 103 T CB 1.661 70.236 68.868 -0.488 0.000 0.983 103 T HN 0.534 nan 8.240 nan 0.000 0.455 104 S N 2.131 117.459 115.700 -0.620 0.000 2.259 104 S HA 0.624 5.093 4.470 -0.002 0.000 0.181 104 S C -1.151 172.979 174.600 -0.783 0.000 1.589 104 S CA -0.854 57.010 58.200 -0.560 0.000 1.234 104 S CB -0.618 62.330 63.200 -0.420 0.000 1.119 104 S HN 0.595 nan 8.310 nan 0.000 0.458 105 F N 0.979 120.740 119.950 -0.315 0.000 2.551 105 F HA 0.563 5.089 4.527 -0.001 0.000 0.316 105 F C 1.385 177.158 175.800 -0.044 0.000 1.089 105 F CA -1.365 56.534 58.000 -0.168 0.000 0.915 105 F CB 1.168 40.068 39.000 -0.168 0.000 1.186 105 F HN 0.277 nan 8.300 nan 0.000 0.456 106 I N 1.054 121.722 120.570 0.165 0.000 2.185 106 I HA -0.323 3.846 4.170 -0.002 0.000 0.246 106 I C 1.093 177.393 176.117 0.306 0.000 1.088 106 I CA 1.454 62.846 61.300 0.154 0.000 1.347 106 I CB -0.502 37.536 38.000 0.064 0.000 1.041 106 I HN 0.793 nan 8.210 nan 0.000 0.415 107 S N -0.157 115.746 115.700 0.339 0.000 3.280 107 S HA -0.137 4.332 4.470 -0.002 0.000 0.349 107 S C -0.999 173.757 174.600 0.260 0.000 0.936 107 S CA 0.423 58.852 58.200 0.383 0.000 1.301 107 S CB -1.684 61.919 63.200 0.672 0.000 0.907 107 S HN 0.422 nan 8.310 nan 0.000 0.516 108 P HA -0.087 nan 4.420 nan 0.000 0.219 108 P C 0.129 177.091 177.300 -0.564 0.000 1.146 108 P CA 1.215 64.205 63.100 -0.184 0.000 0.808 108 P CB -0.101 31.432 31.700 -0.279 0.000 0.779 109 Y N -0.588 119.656 120.300 -0.093 0.000 2.342 109 Y HA 0.344 4.893 4.550 -0.002 0.000 0.334 109 Y C 2.141 177.954 175.900 -0.144 0.000 1.067 109 Y CA -0.702 57.319 58.100 -0.133 0.000 1.128 109 Y CB 0.790 39.208 38.460 -0.070 0.000 1.200 109 Y HN -0.316 nan 8.280 nan 0.000 0.464 110 R N 1.495 121.980 120.500 -0.025 0.000 2.117 110 R HA -0.216 4.123 4.340 -0.002 0.000 0.243 110 R C 2.001 178.267 176.300 -0.057 0.000 1.143 110 R CA 2.023 58.077 56.100 -0.078 0.000 0.968 110 R CB -0.101 30.146 30.300 -0.088 0.000 0.863 110 R HN 0.711 nan 8.270 nan 0.000 0.444 111 K N 0.450 120.839 120.400 -0.018 0.000 2.147 111 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 111 K C 1.020 177.579 176.600 -0.068 0.000 1.049 111 K CA 1.811 58.065 56.287 -0.055 0.000 0.936 111 K CB -0.095 32.370 32.500 -0.059 0.000 0.722 111 K HN 0.007 nan 8.250 nan 0.000 0.446 112 D N 1.569 121.967 120.400 -0.003 0.000 2.087 112 D HA -0.132 4.507 4.640 -0.002 0.000 0.192 112 D C 2.087 178.283 176.300 -0.173 0.000 0.993 112 D CA 1.470 55.468 54.000 -0.003 0.000 0.828 112 D CB -0.158 40.728 40.800 0.143 0.000 0.968 112 D HN 0.237 nan 8.370 nan 0.000 0.448 113 R N 0.315 120.696 120.500 -0.198 0.000 2.115 113 R HA -0.049 4.290 4.340 -0.002 0.000 0.230 113 R C 1.826 177.872 176.300 -0.424 0.000 1.111 113 R CA 1.102 56.963 56.100 -0.398 0.000 0.976 113 R CB -0.341 29.837 30.300 -0.204 0.000 0.870 113 R HN 0.210 nan 8.270 nan 0.000 0.445 114 D N -0.728 119.508 120.400 -0.275 0.000 2.117 114 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 114 D C 1.392 177.508 176.300 -0.308 0.000 0.987 114 D CA 1.537 55.377 54.000 -0.266 0.000 0.829 114 D CB 0.069 40.769 40.800 -0.166 0.000 0.961 114 D HN 0.056 nan 8.370 nan 0.000 0.460 115 T N -0.555 113.844 114.554 -0.259 0.000 2.746 115 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 115 T C 1.884 176.408 174.700 -0.293 0.000 1.039 115 T CA 1.439 63.406 62.100 -0.221 0.000 1.142 115 T CB -0.467 68.312 68.868 -0.149 0.000 0.866 115 T HN 0.291 nan 8.240 nan 0.000 0.444 116 A N 1.412 123.955 122.820 -0.461 0.000 1.898 116 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 116 A C 2.279 179.376 177.584 -0.810 0.000 1.181 116 A CA 1.654 53.366 52.037 -0.542 0.000 0.620 116 A CB -0.517 17.901 19.000 -0.970 0.000 0.819 116 A HN 0.427 nan 8.150 nan 0.000 0.442 117 R N -0.475 119.272 120.500 -1.256 0.000 2.062 117 R HA -0.182 4.157 4.340 -0.002 0.000 0.231 117 R C 2.465 178.461 176.300 -0.507 0.000 1.136 117 R CA 1.718 57.008 56.100 -1.349 0.000 0.948 117 R CB -0.420 29.299 30.300 -0.968 0.000 0.845 117 R HN 0.696 nan 8.270 nan 0.000 0.430 118 Q N 0.663 120.257 119.800 -0.344 0.000 2.112 118 Q HA -0.210 4.129 4.340 -0.002 0.000 0.206 118 Q C 2.155 178.082 176.000 -0.122 0.000 0.987 118 Q CA 1.957 57.651 55.803 -0.183 0.000 0.858 118 Q CB -0.168 28.478 28.738 -0.152 0.000 0.905 118 Q HN 0.487 nan 8.270 nan 0.000 0.420 119 L N -0.308 120.844 121.223 -0.119 0.000 2.131 119 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 119 L C 2.510 179.328 176.870 -0.086 0.000 1.092 119 L CA 1.114 55.905 54.840 -0.082 0.000 0.759 119 L CB -0.581 41.438 42.059 -0.066 0.000 0.903 119 L HN 0.390 nan 8.230 nan 0.000 0.435 120 H N -0.241 118.769 119.070 -0.100 0.000 2.403 120 H HA -0.049 4.506 4.556 -0.002 0.000 0.298 120 H C 1.736 177.059 175.328 -0.007 0.000 1.059 120 H CA 0.970 57.016 56.048 -0.003 0.000 1.363 120 H CB 0.336 30.153 29.762 0.091 0.000 1.410 120 H HN 0.461 nan 8.280 nan 0.000 0.528 121 E N 1.057 121.294 120.200 0.062 0.000 2.418 121 E HA -0.006 4.343 4.350 -0.002 0.000 0.197 121 E C 0.334 176.939 176.600 0.009 0.000 1.026 121 E CA -0.085 56.336 56.400 0.033 0.000 0.862 121 E CB 0.377 30.074 29.700 -0.006 0.000 0.799 121 E HN 0.025 nan 8.360 nan 0.000 0.518 122 V N 2.452 122.359 119.914 -0.012 0.000 2.446 122 V HA 0.068 4.187 4.120 -0.002 0.000 0.276 122 V C 0.463 176.548 176.094 -0.015 0.000 1.030 122 V CA -0.268 62.018 62.300 -0.023 0.000 1.033 122 V CB 0.464 32.261 31.823 -0.043 0.000 0.993 122 V HN 0.182 nan 8.190 nan 0.000 0.477 123 A N 5.105 127.920 122.820 -0.008 0.000 2.584 123 A HA 0.209 4.527 4.320 -0.002 0.000 0.239 123 A C 0.777 178.355 177.584 -0.011 0.000 1.043 123 A CA 0.329 52.364 52.037 -0.003 0.000 0.756 123 A CB -0.256 18.743 19.000 -0.001 0.000 0.963 123 A HN 0.808 nan 8.150 nan 0.000 0.511 124 T N 4.834 119.384 114.554 -0.007 0.000 2.897 124 T HA 0.389 4.738 4.350 -0.002 0.000 0.294 124 T C -2.353 172.340 174.700 -0.011 0.000 1.004 124 T CA -0.511 61.581 62.100 -0.013 0.000 1.106 124 T CB 0.594 69.457 68.868 -0.009 0.000 0.949 124 T HN 0.461 nan 8.240 nan 0.000 0.520 125 P HA 0.114 nan 4.420 nan 0.000 0.255 125 P C 0.949 178.245 177.300 -0.007 0.000 1.173 125 P CA 1.251 64.344 63.100 -0.012 0.000 0.780 125 P CB -0.152 31.539 31.700 -0.015 0.000 0.758 126 G N 3.149 111.947 108.800 -0.004 0.000 4.024 126 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.206 126 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.206 126 G C -0.006 174.895 174.900 0.002 0.000 1.608 126 G CA -0.470 44.629 45.100 -0.001 0.000 1.221 126 G HN 0.485 nan 8.290 nan 0.000 0.623 127 E N 1.349 121.551 120.200 0.003 0.000 2.425 127 E HA 0.489 4.838 4.350 -0.002 0.000 0.258 127 E C 1.172 177.777 176.600 0.008 0.000 1.151 127 E CA 0.468 56.872 56.400 0.008 0.000 0.958 127 E CB 0.537 30.244 29.700 0.011 0.000 0.968 127 E HN 0.595 nan 8.360 nan 0.000 0.451 128 E N -0.452 119.755 120.200 0.012 0.000 2.460 128 E HA 0.040 4.389 4.350 -0.002 0.000 0.200 128 E C -0.059 176.550 176.600 0.016 0.000 1.011 128 E CA 0.289 56.696 56.400 0.011 0.000 0.912 128 E CB 0.483 30.190 29.700 0.012 0.000 0.953 128 E HN 0.598 nan 8.360 nan 0.000 0.494 129 T N -2.216 112.351 114.554 0.022 0.000 2.952 129 T HA 0.605 4.954 4.350 -0.002 0.000 0.286 129 T C 0.691 175.409 174.700 0.031 0.000 1.024 129 T CA -0.659 61.459 62.100 0.031 0.000 1.029 129 T CB 2.050 70.943 68.868 0.042 0.000 1.094 129 T HN -0.009 nan 8.240 nan 0.000 0.515 130 G N 0.286 109.110 108.800 0.040 0.000 2.666 130 G HA2 0.619 4.578 3.960 -0.002 0.000 0.207 130 G HA3 0.619 4.578 3.960 -0.002 0.000 0.207 130 G C -0.811 174.128 174.900 0.065 0.000 1.481 130 G CA -1.073 44.054 45.100 0.044 0.000 1.071 130 G HN 0.769 nan 8.290 nan 0.000 0.572 131 L N 0.303 121.587 121.223 0.101 0.000 2.354 131 L HA 0.396 4.734 4.340 -0.002 0.000 0.269 131 L C -2.380 174.591 176.870 0.168 0.000 1.005 131 L CA -1.827 53.086 54.840 0.121 0.000 0.819 131 L CB 2.664 44.807 42.059 0.139 0.000 1.311 131 L HN 0.230 nan 8.230 nan 0.000 0.423 132 P HA 0.037 nan 4.420 nan 0.000 0.268 132 P C -1.314 176.061 177.300 0.126 0.000 1.204 132 P CA 0.236 63.357 63.100 0.035 0.000 0.768 132 P CB 0.226 31.710 31.700 -0.359 0.000 0.842 133 F N 4.070 124.018 119.950 -0.002 0.000 2.445 133 F HA 0.383 4.909 4.527 -0.001 0.000 0.348 133 F C -0.926 174.885 175.800 0.017 0.000 1.125 133 F CA -0.838 57.114 58.000 -0.081 0.000 0.983 133 F CB 1.094 40.004 39.000 -0.150 0.000 1.198 133 F HN -0.057 nan 8.300 nan 0.000 0.436 134 V N 6.028 125.761 119.914 -0.303 0.000 2.304 134 V HA 0.192 4.311 4.120 -0.002 0.000 0.269 134 V C -0.006 175.910 176.094 -0.297 0.000 1.036 134 V CA -0.660 61.558 62.300 -0.136 0.000 0.840 134 V CB 0.954 32.800 31.823 0.038 0.000 1.036 134 V HN 0.718 nan 8.190 nan 0.000 0.466 135 E N 4.071 124.160 120.200 -0.185 0.000 2.223 135 E HA 0.401 4.750 4.350 -0.002 0.000 0.282 135 E C -1.117 175.490 176.600 0.012 0.000 1.046 135 E CA -0.325 56.039 56.400 -0.060 0.000 0.857 135 E CB 1.286 31.043 29.700 0.095 0.000 1.055 135 E HN 0.495 nan 8.360 nan 0.000 0.409 136 V N 6.141 126.100 119.914 0.075 0.000 2.378 136 V HA 0.084 4.203 4.120 -0.002 0.000 0.288 136 V C -0.723 175.502 176.094 0.219 0.000 1.016 136 V CA -0.872 61.485 62.300 0.095 0.000 0.840 136 V CB 0.792 32.643 31.823 0.046 0.000 0.994 136 V HN 0.601 nan 8.190 nan 0.000 0.431 137 Y N 5.718 126.064 120.300 0.076 0.000 2.452 137 Y HA 0.425 4.974 4.550 -0.002 0.000 0.348 137 Y C 0.009 175.987 175.900 0.130 0.000 0.985 137 Y CA -1.034 57.129 58.100 0.105 0.000 1.214 137 Y CB 1.216 39.686 38.460 0.017 0.000 1.136 137 Y HN 0.383 nan 8.280 nan 0.000 0.523 138 V N 7.464 127.502 119.914 0.207 0.000 2.299 138 V HA 0.094 4.213 4.120 -0.002 0.000 0.255 138 V C -0.210 175.784 176.094 -0.166 0.000 1.100 138 V CA -0.516 61.783 62.300 -0.002 0.000 0.938 138 V CB 0.347 32.178 31.823 0.013 0.000 1.139 138 V HN 0.639 nan 8.190 nan 0.000 0.490 139 D N 4.481 124.645 120.400 -0.393 0.000 2.274 139 D HA 0.553 5.192 4.640 -0.002 0.000 0.239 139 D C -0.480 175.745 176.300 -0.125 0.000 1.104 139 D CA -0.077 53.614 54.000 -0.515 0.000 0.840 139 D CB 1.802 42.067 40.800 -0.892 0.000 1.100 139 D HN 0.438 nan 8.370 nan 0.000 0.477 140 V N 1.574 121.379 119.914 -0.181 0.000 3.012 140 V HA 0.758 4.877 4.120 -0.002 0.000 0.307 140 V C -2.809 173.074 176.094 -0.352 0.000 1.166 140 V CA -1.875 60.217 62.300 -0.346 0.000 0.974 140 V CB 1.933 33.607 31.823 -0.248 0.000 1.040 140 V HN 0.407 nan 8.190 nan 0.000 0.428 141 P HA 0.280 nan 4.420 nan 0.000 0.274 141 P C 1.058 178.222 177.300 -0.226 0.000 1.246 141 P CA -0.102 62.829 63.100 -0.280 0.000 0.795 141 P CB 1.487 33.010 31.700 -0.295 0.000 1.006 142 V N 1.065 120.898 119.914 -0.136 0.000 2.392 142 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 142 V C 2.294 178.258 176.094 -0.217 0.000 1.059 142 V CA 2.046 64.266 62.300 -0.135 0.000 1.051 142 V CB -1.392 30.417 31.823 -0.024 0.000 0.658 142 V HN 0.501 nan 8.190 nan 0.000 0.455 143 E N 0.322 120.417 120.200 -0.174 0.000 2.085 143 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 143 E C 2.151 178.626 176.600 -0.209 0.000 0.994 143 E CA 1.398 57.696 56.400 -0.169 0.000 0.801 143 E CB -0.673 28.953 29.700 -0.123 0.000 0.743 143 E HN 0.434 nan 8.360 nan 0.000 0.453 144 V N 0.821 120.594 119.914 -0.234 0.000 2.358 144 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 144 V C 2.183 178.136 176.094 -0.235 0.000 1.047 144 V CA 1.746 63.915 62.300 -0.219 0.000 1.035 144 V CB -0.829 30.829 31.823 -0.275 0.000 0.658 144 V HN 0.364 nan 8.190 nan 0.000 0.452 145 A N -0.178 122.457 122.820 -0.307 0.000 1.902 145 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 145 A C 2.143 179.373 177.584 -0.589 0.000 1.181 145 A CA 1.906 53.713 52.037 -0.382 0.000 0.623 145 A CB -0.480 18.275 19.000 -0.408 0.000 0.818 145 A HN 0.635 nan 8.150 nan 0.000 0.443 146 E N -0.429 119.345 120.200 -0.710 0.000 2.204 146 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 146 E C 2.225 178.678 176.600 -0.244 0.000 0.989 146 E CA 1.162 57.224 56.400 -0.564 0.000 0.824 146 E CB -0.183 29.297 29.700 -0.366 0.000 0.756 146 E HN 0.918 nan 8.360 nan 0.000 0.477 147 Q N 1.174 120.856 119.800 -0.197 0.000 2.245 147 Q HA -0.097 4.242 4.340 -0.002 0.000 0.201 147 Q C 1.804 177.754 176.000 -0.083 0.000 0.955 147 Q CA 0.727 56.463 55.803 -0.112 0.000 0.870 147 Q CB 0.159 28.840 28.738 -0.095 0.000 0.945 147 Q HN 0.161 nan 8.270 nan 0.000 0.461 148 R N 0.784 121.226 120.500 -0.096 0.000 2.046 148 R HA -0.042 4.296 4.340 -0.002 0.000 0.223 148 R C 0.386 176.678 176.300 -0.014 0.000 1.179 148 R CA 0.759 56.831 56.100 -0.048 0.000 0.952 148 R CB -0.395 29.879 30.300 -0.043 0.000 0.843 148 R HN 0.220 nan 8.270 nan 0.000 0.439 149 D N 0.390 120.798 120.400 0.013 0.000 2.779 149 D HA -0.091 4.548 4.640 -0.002 0.000 0.223 149 D C -1.459 174.887 176.300 0.075 0.000 1.227 149 D CA 0.146 54.216 54.000 0.118 0.000 0.653 149 D CB 0.091 40.958 40.800 0.112 0.000 0.973 149 D HN 0.225 nan 8.370 nan 0.000 0.402 150 P HA -0.176 nan 4.420 nan 0.000 0.218 150 P C 0.734 178.054 177.300 0.033 0.000 1.148 150 P CA 1.151 64.272 63.100 0.035 0.000 0.822 150 P CB 0.144 31.860 31.700 0.026 0.000 0.784 151 K N -1.360 119.068 120.400 0.046 0.000 2.374 151 K HA 0.294 4.613 4.320 -0.002 0.000 0.196 151 K C 1.262 177.869 176.600 0.012 0.000 1.023 151 K CA 0.536 56.840 56.287 0.029 0.000 1.103 151 K CB -0.129 32.392 32.500 0.035 0.000 0.848 151 K HN 0.104 nan 8.250 nan 0.000 0.528 152 G N 1.681 110.495 108.800 0.022 0.000 2.153 152 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.252 152 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.252 152 G C 0.735 175.595 174.900 -0.066 0.000 0.994 152 G CA 0.262 45.359 45.100 -0.005 0.000 0.698 152 G HN 0.236 nan 8.290 nan 0.000 0.521 153 L N -1.675 119.493 121.223 -0.093 0.000 2.083 153 L HA -0.081 4.258 4.340 -0.002 0.000 0.209 153 L C 2.568 179.041 176.870 -0.662 0.000 1.083 153 L CA 1.670 56.301 54.840 -0.348 0.000 0.752 153 L CB -0.479 41.422 42.059 -0.263 0.000 0.899 153 L HN 0.345 nan 8.230 nan 0.000 0.433 154 Y N 0.242 120.332 120.300 -0.349 0.000 2.200 154 Y HA -0.254 4.295 4.550 -0.002 0.000 0.290 154 Y C 2.768 178.525 175.900 -0.238 0.000 1.137 154 Y CA 1.558 59.477 58.100 -0.301 0.000 1.163 154 Y CB -0.232 38.190 38.460 -0.064 0.000 0.988 154 Y HN 0.069 nan 8.280 nan 0.000 0.518 155 K N 0.836 121.224 120.400 -0.019 0.000 2.032 155 K HA -0.236 4.083 4.320 -0.002 0.000 0.209 155 K C 1.875 178.415 176.600 -0.100 0.000 1.048 155 K CA 1.801 58.065 56.287 -0.039 0.000 0.927 155 K CB -0.132 32.352 32.500 -0.027 0.000 0.712 155 K HN 0.247 nan 8.250 nan 0.000 0.441 156 K N -0.005 120.296 120.400 -0.164 0.000 2.097 156 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 156 K C 2.159 178.627 176.600 -0.219 0.000 1.049 156 K CA 1.179 57.359 56.287 -0.178 0.000 0.933 156 K CB -0.140 32.241 32.500 -0.199 0.000 0.717 156 K HN 0.221 nan 8.250 nan 0.000 0.442 157 A N 1.692 124.292 122.820 -0.367 0.000 1.877 157 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 157 A C 2.023 179.529 177.584 -0.130 0.000 1.186 157 A CA 1.249 53.083 52.037 -0.338 0.000 0.620 157 A CB -0.299 18.335 19.000 -0.610 0.000 0.822 157 A HN 0.112 nan 8.150 nan 0.000 0.443 158 R N 0.191 120.640 120.500 -0.086 0.000 2.120 158 R HA -0.093 4.246 4.340 -0.002 0.000 0.234 158 R C 1.383 177.666 176.300 -0.029 0.000 1.123 158 R CA 1.456 57.543 56.100 -0.022 0.000 0.975 158 R CB -0.545 29.756 30.300 0.002 0.000 0.866 158 R HN 0.745 nan 8.270 nan 0.000 0.446 159 E N -0.698 119.472 120.200 -0.050 0.000 2.489 159 E HA 0.094 4.442 4.350 -0.002 0.000 0.193 159 E C 0.728 177.305 176.600 -0.038 0.000 1.057 159 E CA 0.384 56.760 56.400 -0.039 0.000 0.866 159 E CB 0.298 29.971 29.700 -0.044 0.000 0.916 159 E HN 0.454 nan 8.360 nan 0.000 0.500 160 G N 1.107 109.879 108.800 -0.046 0.000 2.148 160 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.254 160 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.254 160 G C 1.036 175.909 174.900 -0.045 0.000 0.981 160 G CA 0.451 45.529 45.100 -0.037 0.000 0.670 160 G HN 0.253 nan 8.290 nan 0.000 0.528 161 V N -0.050 119.825 119.914 -0.065 0.000 2.453 161 V HA 0.199 4.318 4.120 -0.002 0.000 0.247 161 V C 1.626 177.674 176.094 -0.076 0.000 1.048 161 V CA 1.720 63.981 62.300 -0.065 0.000 1.049 161 V CB -0.106 31.672 31.823 -0.074 0.000 0.672 161 V HN 0.500 nan 8.190 nan 0.000 0.457 162 I N 0.431 120.936 120.570 -0.108 0.000 2.441 162 I HA 0.399 4.568 4.170 -0.002 0.000 0.295 162 I C -0.150 175.931 176.117 -0.061 0.000 0.994 162 I CA -0.669 60.567 61.300 -0.106 0.000 1.144 162 I CB 1.712 39.603 38.000 -0.183 0.000 1.314 162 I HN 0.002 nan 8.210 nan 0.000 0.445 163 K N 3.755 124.135 120.400 -0.034 0.000 2.139 163 K HA 0.346 4.664 4.320 -0.002 0.000 0.243 163 K C -0.163 176.454 176.600 0.028 0.000 0.983 163 K CA -0.711 55.575 56.287 -0.003 0.000 0.890 163 K CB 0.832 33.327 32.500 -0.008 0.000 1.090 163 K HN 0.515 nan 8.250 nan 0.000 0.445 164 E N 0.756 120.986 120.200 0.049 0.000 2.183 164 E HA -0.266 4.083 4.350 -0.002 0.000 0.196 164 E C -0.993 175.662 176.600 0.092 0.000 1.364 164 E CA 0.384 56.823 56.400 0.064 0.000 0.700 164 E CB -1.279 28.448 29.700 0.045 0.000 1.106 164 E HN 0.283 nan 8.360 nan 0.000 0.347 165 F N 1.133 121.043 119.950 -0.067 0.000 2.405 165 F HA 0.136 4.661 4.527 -0.002 0.000 0.355 165 F C 0.733 176.487 175.800 -0.076 0.000 1.121 165 F CA -0.438 57.497 58.000 -0.108 0.000 1.112 165 F CB 1.027 39.927 39.000 -0.167 0.000 1.126 165 F HN -0.170 nan 8.300 nan 0.000 0.481 166 T N 5.241 119.509 114.554 -0.477 0.000 2.849 166 T HA 0.302 4.651 4.350 -0.002 0.000 0.289 166 T C 1.070 175.656 174.700 -0.189 0.000 1.010 166 T CA 1.573 63.487 62.100 -0.310 0.000 1.161 166 T CB -0.029 68.639 68.868 -0.334 0.000 0.989 166 T HN 1.132 nan 8.240 nan 0.000 0.523 167 G N 2.567 111.374 108.800 0.012 0.000 2.241 167 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 167 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 167 G C 0.707 175.717 174.900 0.185 0.000 0.998 167 G CA 0.279 45.454 45.100 0.125 0.000 0.621 167 G HN 0.609 nan 8.290 nan 0.000 0.519 168 I N 0.444 121.134 120.570 0.200 0.000 3.739 168 I HA 0.197 4.366 4.170 -0.002 0.000 0.272 168 I C 2.063 178.258 176.117 0.131 0.000 1.167 168 I CA 1.925 63.346 61.300 0.201 0.000 1.386 168 I CB -0.230 37.931 38.000 0.268 0.000 1.490 168 I HN 0.533 nan 8.210 nan 0.000 0.452 169 S N 0.021 115.799 115.700 0.130 0.000 2.846 169 S HA 0.735 5.203 4.470 -0.002 0.000 0.249 169 S C 0.285 174.931 174.600 0.076 0.000 1.028 169 S CA -0.229 58.025 58.200 0.091 0.000 1.043 169 S CB 0.754 64.004 63.200 0.084 0.000 0.990 169 S HN 0.286 nan 8.310 nan 0.000 0.564 170 A N 2.014 124.872 122.820 0.064 0.000 2.589 170 A HA 0.826 5.145 4.320 -0.002 0.000 0.296 170 A C -3.303 174.287 177.584 0.010 0.000 1.062 170 A CA -1.464 50.601 52.037 0.047 0.000 0.686 170 A CB 1.137 20.160 19.000 0.038 0.000 1.282 170 A HN 0.142 nan 8.150 nan 0.000 0.404 171 P HA 0.396 nan 4.420 nan 0.000 0.279 171 P C -1.495 175.713 177.300 -0.154 0.000 1.252 171 P CA -0.128 62.942 63.100 -0.050 0.000 0.811 171 P CB 0.860 32.542 31.700 -0.029 0.000 1.035 172 Y N 0.603 120.801 120.300 -0.171 0.000 2.328 172 Y HA 0.288 4.837 4.550 -0.002 0.000 0.336 172 Y C -0.213 175.593 175.900 -0.156 0.000 0.960 172 Y CA -0.662 57.320 58.100 -0.196 0.000 1.134 172 Y CB 1.473 39.873 38.460 -0.100 0.000 1.166 172 Y HN 0.305 nan 8.280 nan 0.000 0.464 173 E N 5.411 125.102 120.200 -0.848 0.000 2.046 173 E HA 0.500 4.849 4.350 -0.002 0.000 0.279 173 E C -0.532 175.601 176.600 -0.779 0.000 0.989 173 E CA -0.689 55.373 56.400 -0.564 0.000 0.798 173 E CB 0.921 30.413 29.700 -0.348 0.000 1.086 173 E HN 0.754 nan 8.360 nan 0.000 0.399 174 A N 5.465 127.992 122.820 -0.487 0.000 2.462 174 A HA 0.229 4.547 4.320 -0.002 0.000 0.243 174 A C -1.910 175.382 177.584 -0.487 0.000 1.076 174 A CA -1.084 50.651 52.037 -0.504 0.000 0.773 174 A CB -0.193 18.689 19.000 -0.197 0.000 1.010 174 A HN 0.394 nan 8.150 nan 0.000 0.493 175 P HA 0.253 nan 4.420 nan 0.000 0.276 175 P C 0.480 177.635 177.300 -0.242 0.000 1.230 175 P CA 0.293 63.183 63.100 -0.349 0.000 0.776 175 P CB 1.466 32.991 31.700 -0.292 0.000 0.888 176 A N 4.112 126.848 122.820 -0.139 0.000 1.930 176 A HA -0.035 4.284 4.320 -0.002 0.000 0.215 176 A C 0.969 178.528 177.584 -0.041 0.000 1.176 176 A CA 1.003 52.994 52.037 -0.076 0.000 0.632 176 A CB -0.346 18.623 19.000 -0.051 0.000 0.819 176 A HN 0.602 nan 8.150 nan 0.000 0.445 177 N N 0.662 119.341 118.700 -0.035 0.000 2.703 177 N HA 0.237 4.976 4.740 -0.002 0.000 0.283 177 N C -3.017 172.497 175.510 0.007 0.000 1.851 177 N CA -0.718 52.332 53.050 0.000 0.000 0.826 177 N CB 1.075 39.570 38.487 0.013 0.000 1.239 177 N HN 0.366 nan 8.380 nan 0.000 0.495 178 P HA 0.208 nan 4.420 nan 0.000 0.272 178 P C 0.536 177.829 177.300 -0.011 0.000 1.230 178 P CA -0.078 63.034 63.100 0.019 0.000 0.788 178 P CB 1.781 33.516 31.700 0.059 0.000 0.949 179 E N -0.099 120.062 120.200 -0.066 0.000 2.106 179 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 179 E C 0.174 176.500 176.600 -0.457 0.000 0.984 179 E CA 1.151 57.404 56.400 -0.244 0.000 0.806 179 E CB -0.143 29.386 29.700 -0.286 0.000 0.750 179 E HN 0.224 nan 8.360 nan 0.000 0.458 180 V N 0.299 120.052 119.914 -0.268 0.000 2.577 180 V HA 0.215 4.334 4.120 -0.002 0.000 0.303 180 V C -0.978 175.154 176.094 0.064 0.000 1.042 180 V CA -0.830 61.365 62.300 -0.174 0.000 0.872 180 V CB 1.627 33.331 31.823 -0.197 0.000 0.998 180 V HN 0.181 nan 8.190 nan 0.000 0.423 181 H N 4.022 123.084 119.070 -0.013 0.000 2.638 181 H HA 0.664 5.219 4.556 -0.002 0.000 0.303 181 H C -1.394 173.913 175.328 -0.036 0.000 1.034 181 H CA -0.649 55.420 56.048 0.036 0.000 1.225 181 H CB 1.575 31.382 29.762 0.076 0.000 1.394 181 H HN 0.490 nan 8.280 nan 0.000 0.477 182 V N 6.773 126.750 119.914 0.104 0.000 2.350 182 V HA 0.116 4.235 4.120 -0.002 0.000 0.276 182 V C 0.111 176.131 176.094 -0.124 0.000 1.028 182 V CA -0.712 61.553 62.300 -0.058 0.000 0.860 182 V CB 1.160 32.968 31.823 -0.025 0.000 0.990 182 V HN 0.759 nan 8.190 nan 0.000 0.453 183 K N 3.694 123.949 120.400 -0.242 0.000 2.142 183 K HA 0.177 4.496 4.320 -0.002 0.000 0.250 183 K C 0.382 176.881 176.600 -0.167 0.000 1.148 183 K CA -0.193 55.977 56.287 -0.195 0.000 1.040 183 K CB -0.039 32.234 32.500 -0.378 0.000 1.569 183 K HN 0.479 nan 8.250 nan 0.000 0.361 184 N N 2.906 121.619 118.700 0.021 0.000 2.683 184 N HA -0.041 4.698 4.740 -0.002 0.000 0.256 184 N C -1.437 174.154 175.510 0.135 0.000 1.270 184 N CA 0.007 53.074 53.050 0.029 0.000 0.954 184 N CB -0.213 38.278 38.487 0.007 0.000 1.289 184 N HN 0.368 nan 8.380 nan 0.000 0.508 185 Y N -3.010 117.237 120.300 -0.089 0.000 2.534 185 Y HA 0.443 4.992 4.550 -0.002 0.000 0.345 185 Y C -0.041 175.819 175.900 -0.067 0.000 1.031 185 Y CA -1.364 56.691 58.100 -0.075 0.000 1.022 185 Y CB 0.871 39.285 38.460 -0.076 0.000 1.292 185 Y HN 0.028 nan 8.280 nan 0.000 0.459 186 E N 1.459 121.650 120.200 -0.015 0.000 2.297 186 E HA -0.237 4.112 4.350 -0.002 0.000 0.228 186 E C -1.425 175.091 176.600 -0.140 0.000 1.213 186 E CA 0.790 57.140 56.400 -0.082 0.000 0.712 186 E CB -0.934 28.704 29.700 -0.102 0.000 1.202 186 E HN 0.544 nan 8.360 nan 0.000 0.376 187 L N -0.792 120.366 121.223 -0.107 0.000 2.639 187 L HA 0.405 4.744 4.340 -0.002 0.000 0.264 187 L C -2.765 174.065 176.870 -0.067 0.000 0.948 187 L CA -1.646 53.130 54.840 -0.107 0.000 0.912 187 L CB 1.590 43.559 42.059 -0.150 0.000 1.294 187 L HN -0.265 nan 8.230 nan 0.000 0.412 188 P HA 0.127 nan 4.420 nan 0.000 0.267 188 P C 0.981 178.257 177.300 -0.040 0.000 1.200 188 P CA -0.313 62.762 63.100 -0.042 0.000 0.772 188 P CB 0.841 32.517 31.700 -0.039 0.000 0.855 189 V N 2.370 122.263 119.914 -0.034 0.000 2.324 189 V HA -0.323 3.796 4.120 -0.002 0.000 0.250 189 V C 2.100 178.176 176.094 -0.030 0.000 1.060 189 V CA 2.052 64.333 62.300 -0.032 0.000 1.042 189 V CB -1.094 30.710 31.823 -0.032 0.000 0.650 189 V HN 0.621 nan 8.190 nan 0.000 0.450 190 Q N -0.013 119.769 119.800 -0.030 0.000 2.096 190 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 190 Q C 1.865 177.851 176.000 -0.023 0.000 0.982 190 Q CA 1.994 57.782 55.803 -0.026 0.000 0.850 190 Q CB -0.499 28.223 28.738 -0.027 0.000 0.901 190 Q HN 0.617 nan 8.270 nan 0.000 0.422 191 D N 0.426 120.808 120.400 -0.030 0.000 2.117 191 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 191 D C 1.782 178.063 176.300 -0.032 0.000 0.982 191 D CA 1.432 55.412 54.000 -0.032 0.000 0.828 191 D CB -0.391 40.383 40.800 -0.045 0.000 0.967 191 D HN 0.318 nan 8.370 nan 0.000 0.464 192 A N 0.437 123.235 122.820 -0.037 0.000 1.877 192 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 192 A C 2.454 180.028 177.584 -0.016 0.000 1.186 192 A CA 1.346 53.363 52.037 -0.035 0.000 0.620 192 A CB -0.875 18.102 19.000 -0.038 0.000 0.822 192 A HN 0.141 nan 8.150 nan 0.000 0.443 193 V N 0.400 120.307 119.914 -0.012 0.000 2.343 193 V HA -0.278 3.840 4.120 -0.002 0.000 0.247 193 V C 2.554 178.656 176.094 0.013 0.000 1.051 193 V CA 2.382 64.682 62.300 0.001 0.000 1.036 193 V CB -0.670 31.152 31.823 -0.001 0.000 0.654 193 V HN 0.674 nan 8.190 nan 0.000 0.451 194 K N -0.128 120.276 120.400 0.006 0.000 2.103 194 K HA -0.277 4.042 4.320 -0.002 0.000 0.207 194 K C 2.283 178.897 176.600 0.025 0.000 1.048 194 K CA 1.929 58.223 56.287 0.013 0.000 0.930 194 K CB -0.138 32.363 32.500 0.002 0.000 0.716 194 K HN 0.577 nan 8.250 nan 0.000 0.444 195 Q N 0.553 120.364 119.800 0.017 0.000 2.170 195 Q HA -0.145 4.194 4.340 -0.002 0.000 0.203 195 Q C 1.963 178.005 176.000 0.070 0.000 0.976 195 Q CA 1.296 57.117 55.803 0.030 0.000 0.858 195 Q CB -0.001 28.738 28.738 0.002 0.000 0.907 195 Q HN 0.406 nan 8.270 nan 0.000 0.433 196 I N 0.211 120.818 120.570 0.061 0.000 2.233 196 I HA -0.260 3.909 4.170 -0.002 0.000 0.243 196 I C 2.160 178.361 176.117 0.141 0.000 1.093 196 I CA 0.872 62.229 61.300 0.095 0.000 1.380 196 I CB -0.106 37.928 38.000 0.057 0.000 1.067 196 I HN 0.249 nan 8.210 nan 0.000 0.413 197 I N 0.549 121.176 120.570 0.095 0.000 2.315 197 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 197 I C 1.971 178.138 176.117 0.083 0.000 1.117 197 I CA 1.173 62.527 61.300 0.090 0.000 1.404 197 I CB -0.427 37.608 38.000 0.058 0.000 1.071 197 I HN 0.212 nan 8.210 nan 0.000 0.419 198 D N 0.237 120.681 120.400 0.074 0.000 2.123 198 D HA -0.257 4.382 4.640 -0.002 0.000 0.196 198 D C 1.886 178.220 176.300 0.057 0.000 0.992 198 D CA 1.417 55.448 54.000 0.052 0.000 0.833 198 D CB -0.371 40.458 40.800 0.047 0.000 0.954 198 D HN 0.379 nan 8.370 nan 0.000 0.455 199 Y N 1.309 121.615 120.300 0.011 0.000 2.145 199 Y HA -0.141 4.408 4.550 -0.002 0.000 0.286 199 Y C 2.170 178.065 175.900 -0.008 0.000 1.145 199 Y CA 1.275 59.379 58.100 0.007 0.000 1.148 199 Y CB -0.425 38.056 38.460 0.035 0.000 0.981 199 Y HN -0.086 nan 8.280 nan 0.000 0.507 200 L N 0.011 121.278 121.223 0.073 0.000 2.081 200 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 200 L C 2.077 178.864 176.870 -0.139 0.000 1.080 200 L CA 1.664 56.535 54.840 0.051 0.000 0.754 200 L CB -0.644 41.541 42.059 0.210 0.000 0.893 200 L HN 0.263 nan 8.230 nan 0.000 0.433 201 D N -0.609 119.734 120.400 -0.095 0.000 2.178 201 D HA -0.141 4.498 4.640 -0.002 0.000 0.202 201 D C 2.243 178.428 176.300 -0.192 0.000 0.974 201 D CA 1.899 55.837 54.000 -0.104 0.000 0.841 201 D CB -0.063 40.709 40.800 -0.046 0.000 0.953 201 D HN 0.414 nan 8.370 nan 0.000 0.478 202 T N -1.451 112.942 114.554 -0.267 0.000 3.007 202 T HA -0.053 4.296 4.350 -0.002 0.000 0.270 202 T C 1.439 175.898 174.700 -0.402 0.000 1.107 202 T CA 0.649 62.578 62.100 -0.286 0.000 1.118 202 T CB 0.123 68.829 68.868 -0.271 0.000 0.889 202 T HN -0.111 nan 8.240 nan 0.000 0.506 203 K N 0.686 120.710 120.400 -0.627 0.000 2.358 203 K HA 0.331 4.649 4.320 -0.002 0.000 0.197 203 K C 1.594 177.832 176.600 -0.604 0.000 1.025 203 K CA 0.519 56.318 56.287 -0.814 0.000 1.104 203 K CB 0.044 31.554 32.500 -1.651 0.000 0.855 203 K HN 0.535 nan 8.250 nan 0.000 0.531 204 G N 1.776 110.365 108.800 -0.351 0.000 2.179 204 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.257 204 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.257 204 G C 0.436 175.336 174.900 0.000 0.000 1.010 204 G CA 0.319 45.336 45.100 -0.139 0.000 0.736 204 G HN 0.229 nan 8.290 nan 0.000 0.513 205 Y N -0.658 119.626 120.300 -0.027 0.000 2.509 205 Y HA 0.326 4.875 4.550 -0.002 0.000 0.293 205 Y C 1.891 177.803 175.900 0.021 0.000 1.133 205 Y CA 0.352 58.456 58.100 0.007 0.000 1.283 205 Y CB 0.015 38.486 38.460 0.018 0.000 1.001 205 Y HN 0.361 nan 8.280 nan 0.000 0.555 206 L N -0.139 121.175 121.223 0.152 0.000 2.333 206 L HA 0.446 4.784 4.340 -0.002 0.000 0.269 206 L C -2.124 174.786 176.870 0.066 0.000 1.010 206 L CA -2.239 52.663 54.840 0.103 0.000 0.818 206 L CB 1.484 43.595 42.059 0.086 0.000 1.306 206 L HN -0.207 nan 8.230 nan 0.000 0.430 207 P HA 0.141 nan 4.420 nan 0.000 0.271 207 P C -0.736 176.584 177.300 0.033 0.000 1.233 207 P CA -0.402 62.724 63.100 0.044 0.000 0.789 207 P CB 0.494 32.222 31.700 0.046 0.000 0.951 208 A N 1.826 124.661 122.820 0.025 0.000 2.531 208 A HA 0.060 4.379 4.320 -0.002 0.000 0.236 208 A C 0.526 178.122 177.584 0.019 0.000 1.062 208 A CA 0.113 52.161 52.037 0.018 0.000 0.760 208 A CB -0.334 18.674 19.000 0.014 0.000 0.995 208 A HN 0.460 nan 8.150 nan 0.000 0.501 209 K N 0.000 120.409 120.400 0.015 0.000 2.780 209 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 209 K CA 0.000 56.297 56.287 0.016 0.000 0.838 209 K CB 0.000 32.507 32.500 0.012 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543