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 3bvl_1_C DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.267 177.300 -0.056 0.000 1.155 0 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 0 P CB 0.000 31.671 31.700 -0.049 0.000 0.726 1 M N 0.327 119.879 119.600 -0.080 0.000 2.495 1 M HA 0.217 4.698 4.480 0.001 0.000 0.237 1 M C 0.144 176.412 176.300 -0.052 0.000 1.131 1 M CA 0.616 55.875 55.300 -0.068 0.000 1.032 1 M CB 0.141 32.683 32.600 -0.096 0.000 1.513 1 M HN 0.200 nan 8.290 nan 0.000 0.488 2 L N -0.444 120.748 121.223 -0.052 0.000 2.322 2 L HA 0.465 4.806 4.340 0.001 0.000 0.269 2 L C 0.651 177.522 176.870 0.002 0.000 1.012 2 L CA -0.997 53.834 54.840 -0.014 0.000 0.815 2 L CB 1.704 43.757 42.059 -0.011 0.000 1.295 2 L HN 0.076 nan 8.230 nan 0.000 0.438 3 S N 0.140 115.853 115.700 0.022 0.000 2.593 3 S HA 0.144 4.614 4.470 0.001 0.000 0.269 3 S C 0.800 175.415 174.600 0.025 0.000 1.334 3 S CA -0.480 57.734 58.200 0.024 0.000 1.015 3 S CB 1.035 64.255 63.200 0.033 0.000 0.912 3 S HN 0.650 nan 8.310 nan 0.000 0.541 4 K N 0.698 121.112 120.400 0.022 0.000 2.074 4 K HA -0.156 4.165 4.320 0.001 0.000 0.209 4 K C 1.386 178.004 176.600 0.030 0.000 1.048 4 K CA 2.021 58.320 56.287 0.021 0.000 0.926 4 K CB -0.326 32.184 32.500 0.018 0.000 0.713 4 K HN 0.623 nan 8.250 nan 0.000 0.444 5 D N 0.635 121.062 120.400 0.045 0.000 2.117 5 D HA -0.122 4.519 4.640 0.001 0.000 0.197 5 D C 1.844 178.178 176.300 0.056 0.000 0.987 5 D CA 0.862 54.900 54.000 0.063 0.000 0.829 5 D CB -0.064 40.803 40.800 0.113 0.000 0.961 5 D HN 0.064 nan 8.370 nan 0.000 0.460 6 I N 0.814 121.423 120.570 0.066 0.000 2.252 6 I HA -0.160 4.010 4.170 0.001 0.000 0.245 6 I C 2.452 178.602 176.117 0.055 0.000 1.102 6 I CA 0.651 61.993 61.300 0.069 0.000 1.385 6 I CB -0.765 37.290 38.000 0.092 0.000 1.064 6 I HN 0.042 nan 8.210 nan 0.000 0.414 7 I N 0.796 121.390 120.570 0.041 0.000 2.163 7 I HA -0.361 3.809 4.170 0.001 0.000 0.243 7 I C 2.678 178.808 176.117 0.022 0.000 1.085 7 I CA 1.530 62.846 61.300 0.027 0.000 1.347 7 I CB -0.421 37.585 38.000 0.010 0.000 1.044 7 I HN 0.229 nan 8.210 nan 0.000 0.408 8 K N 1.404 121.814 120.400 0.016 0.000 2.009 8 K HA -0.196 4.125 4.320 0.001 0.000 0.210 8 K C 2.205 178.805 176.600 0.000 0.000 1.049 8 K CA 1.576 57.868 56.287 0.008 0.000 0.929 8 K CB -0.164 32.339 32.500 0.005 0.000 0.714 8 K HN 0.251 nan 8.250 nan 0.000 0.440 9 L N 0.958 122.173 121.223 -0.013 0.000 2.046 9 L HA -0.202 4.138 4.340 0.001 0.000 0.208 9 L C 2.491 179.363 176.870 0.003 0.000 1.077 9 L CA 1.036 55.855 54.840 -0.035 0.000 0.747 9 L CB -0.361 41.646 42.059 -0.087 0.000 0.896 9 L HN 0.270 nan 8.230 nan 0.000 0.432 10 L N -0.617 120.626 121.223 0.034 0.000 2.056 10 L HA -0.196 4.145 4.340 0.001 0.000 0.207 10 L C 2.125 179.025 176.870 0.050 0.000 1.078 10 L CA 1.480 56.358 54.840 0.062 0.000 0.749 10 L CB -0.552 41.572 42.059 0.108 0.000 0.901 10 L HN 0.322 nan 8.230 nan 0.000 0.433 11 N N -0.233 118.488 118.700 0.036 0.000 2.120 11 N HA -0.204 4.537 4.740 0.001 0.000 0.188 11 N C 1.710 177.238 175.510 0.030 0.000 1.024 11 N CA 1.147 54.214 53.050 0.028 0.000 0.852 11 N CB 0.032 38.530 38.487 0.019 0.000 1.003 11 N HN 0.315 nan 8.380 nan 0.000 0.424 12 E N 0.168 120.383 120.200 0.024 0.000 2.118 12 E HA -0.266 4.085 4.350 0.001 0.000 0.195 12 E C 1.856 178.481 176.600 0.041 0.000 0.992 12 E CA 0.930 57.346 56.400 0.027 0.000 0.804 12 E CB 0.005 29.712 29.700 0.011 0.000 0.741 12 E HN 0.280 nan 8.360 nan 0.000 0.458 13 Q N 0.415 120.241 119.800 0.043 0.000 2.119 13 Q HA -0.107 4.234 4.340 0.001 0.000 0.201 13 Q C 2.065 178.110 176.000 0.076 0.000 0.972 13 Q CA 0.980 56.823 55.803 0.067 0.000 0.847 13 Q CB -0.008 28.779 28.738 0.083 0.000 0.903 13 Q HN 0.107 nan 8.270 nan 0.000 0.433 14 V N 1.360 121.307 119.914 0.054 0.000 2.287 14 V HA -0.312 3.809 4.120 0.001 0.000 0.248 14 V C 1.948 178.076 176.094 0.057 0.000 1.053 14 V CA 2.109 64.436 62.300 0.044 0.000 1.027 14 V CB -0.730 31.110 31.823 0.028 0.000 0.646 14 V HN 0.470 nan 8.190 nan 0.000 0.447 15 N N 0.050 118.784 118.700 0.057 0.000 2.166 15 N HA -0.154 4.587 4.740 0.001 0.000 0.186 15 N C 1.855 177.417 175.510 0.087 0.000 1.019 15 N CA 1.245 54.333 53.050 0.064 0.000 0.856 15 N CB -0.238 38.280 38.487 0.052 0.000 0.993 15 N HN 0.540 nan 8.380 nan 0.000 0.426 16 K N 1.026 121.485 120.400 0.099 0.000 2.063 16 K HA -0.095 4.226 4.320 0.001 0.000 0.208 16 K C 1.725 178.424 176.600 0.165 0.000 1.048 16 K CA 0.921 57.288 56.287 0.135 0.000 0.928 16 K CB 0.050 32.628 32.500 0.129 0.000 0.713 16 K HN 0.181 nan 8.250 nan 0.000 0.442 17 E N 0.497 120.791 120.200 0.157 0.000 2.106 17 E HA -0.128 4.223 4.350 0.001 0.000 0.192 17 E C 2.002 178.698 176.600 0.161 0.000 0.984 17 E CA 1.058 57.568 56.400 0.184 0.000 0.806 17 E CB -0.072 29.737 29.700 0.182 0.000 0.750 17 E HN 0.364 nan 8.360 nan 0.000 0.458 18 M N 0.736 120.415 119.600 0.132 0.000 2.117 18 M HA -0.133 4.347 4.480 0.001 0.000 0.262 18 M C 1.882 178.254 176.300 0.119 0.000 1.065 18 M CA 1.037 56.421 55.300 0.139 0.000 1.114 18 M CB -0.154 32.517 32.600 0.119 0.000 1.361 18 M HN 0.012 nan 8.290 nan 0.000 0.408 19 N N -0.422 118.342 118.700 0.107 0.000 2.188 19 N HA -0.124 4.616 4.740 0.001 0.000 0.184 19 N C 1.808 177.357 175.510 0.066 0.000 1.018 19 N CA 1.317 54.414 53.050 0.078 0.000 0.858 19 N CB -0.233 38.296 38.487 0.071 0.000 0.989 19 N HN 0.253 nan 8.380 nan 0.000 0.426 20 S N 0.481 116.272 115.700 0.152 0.000 2.368 20 S HA -0.125 4.345 4.470 0.001 0.000 0.225 20 S C 2.171 176.878 174.600 0.179 0.000 1.030 20 S CA 1.571 59.895 58.200 0.207 0.000 0.999 20 S CB -0.364 63.114 63.200 0.463 0.000 0.844 20 S HN 0.341 nan 8.310 nan 0.000 0.459 21 S N 1.544 117.345 115.700 0.168 0.000 2.365 21 S HA -0.168 4.302 4.470 0.001 0.000 0.225 21 S C 1.874 176.525 174.600 0.085 0.000 1.039 21 S CA 1.802 60.077 58.200 0.124 0.000 1.033 21 S CB -0.836 62.430 63.200 0.109 0.000 0.887 21 S HN 0.646 nan 8.310 nan 0.000 0.447 22 N N 1.370 120.105 118.700 0.057 0.000 2.069 22 N HA -0.088 4.652 4.740 0.001 0.000 0.191 22 N C 1.689 177.212 175.510 0.023 0.000 1.031 22 N CA 1.344 54.418 53.050 0.040 0.000 0.852 22 N CB -0.971 37.536 38.487 0.033 0.000 1.018 22 N HN 0.387 nan 8.380 nan 0.000 0.423 23 L N 0.315 121.498 121.223 -0.067 0.000 1.990 23 L HA -0.182 4.159 4.340 0.001 0.000 0.213 23 L C 1.826 178.591 176.870 -0.176 0.000 1.072 23 L CA 1.688 56.415 54.840 -0.189 0.000 0.755 23 L CB -0.939 40.824 42.059 -0.492 0.000 0.889 23 L HN 0.129 nan 8.230 nan 0.000 0.432 24 Y N -1.469 118.822 120.300 -0.015 0.000 2.242 24 Y HA -0.218 4.333 4.550 0.001 0.000 0.291 24 Y C 2.483 178.421 175.900 0.063 0.000 1.137 24 Y CA 1.239 59.350 58.100 0.019 0.000 1.181 24 Y CB -0.520 37.976 38.460 0.059 0.000 0.989 24 Y HN 0.169 nan 8.280 nan 0.000 0.527 25 M N -1.091 118.626 119.600 0.195 0.000 2.117 25 M HA -0.206 4.275 4.480 0.001 0.000 0.262 25 M C 2.499 178.942 176.300 0.238 0.000 1.065 25 M CA 1.521 56.942 55.300 0.201 0.000 1.114 25 M CB -1.355 31.323 32.600 0.130 0.000 1.361 25 M HN 0.240 nan 8.290 nan 0.000 0.408 26 S N 0.052 115.876 115.700 0.205 0.000 2.368 26 S HA -0.081 4.390 4.470 0.001 0.000 0.224 26 S C 1.979 176.777 174.600 0.330 0.000 1.029 26 S CA 1.041 59.412 58.200 0.285 0.000 0.988 26 S CB -0.009 63.368 63.200 0.294 0.000 0.838 26 S HN 0.420 nan 8.310 nan 0.000 0.462 27 M N 0.750 120.425 119.600 0.125 0.000 2.117 27 M HA -0.076 4.404 4.480 0.001 0.000 0.262 27 M C 2.569 178.939 176.300 0.117 0.000 1.065 27 M CA 1.597 56.805 55.300 -0.154 0.000 1.114 27 M CB -0.563 31.838 32.600 -0.332 0.000 1.361 27 M HN 0.442 nan 8.290 nan 0.000 0.408 28 S N -0.290 115.548 115.700 0.229 0.000 2.359 28 S HA -0.190 4.280 4.470 0.001 0.000 0.224 28 S C 2.073 176.914 174.600 0.402 0.000 1.035 28 S CA 2.068 60.452 58.200 0.307 0.000 1.018 28 S CB -0.338 63.116 63.200 0.423 0.000 0.876 28 S HN 0.502 nan 8.310 nan 0.000 0.448 29 S N -0.618 115.339 115.700 0.428 0.000 2.368 29 S HA -0.158 4.313 4.470 0.001 0.000 0.225 29 S C 1.457 176.312 174.600 0.424 0.000 1.030 29 S CA 1.577 60.031 58.200 0.423 0.000 0.999 29 S CB -0.806 62.593 63.200 0.332 0.000 0.844 29 S HN 0.789 nan 8.310 nan 0.000 0.459 30 W N 1.331 122.805 121.300 0.290 0.000 2.335 30 W HA -0.220 4.440 4.660 0.000 0.000 0.311 30 W C 2.597 179.308 176.519 0.319 0.000 1.213 30 W CA 1.816 59.358 57.345 0.328 0.000 1.274 30 W CB -0.902 28.722 29.460 0.272 0.000 1.148 30 W HN 0.355 nan 8.180 nan 0.000 0.498 31 C N -1.020 118.602 119.300 0.537 0.000 2.413 31 C HA -0.233 4.228 4.460 0.001 0.000 0.276 31 C C 2.450 177.537 174.990 0.162 0.000 1.236 31 C CA 1.205 60.430 59.018 0.346 0.000 1.735 31 C CB -1.759 26.112 27.740 0.218 0.000 2.031 31 C HN 0.426 nan 8.230 nan 0.000 0.474 32 Y N 1.322 121.726 120.300 0.174 0.000 2.207 32 Y HA -0.224 4.327 4.550 0.001 0.000 0.287 32 Y C 2.837 178.744 175.900 0.013 0.000 1.156 32 Y CA 1.796 59.950 58.100 0.089 0.000 1.182 32 Y CB -0.402 38.103 38.460 0.076 0.000 0.979 32 Y HN 0.498 nan 8.280 nan 0.000 0.521 33 T N -3.718 110.915 114.554 0.132 0.000 3.129 33 T HA -0.029 4.321 4.350 0.001 0.000 0.251 33 T C 0.637 175.095 174.700 -0.403 0.000 1.117 33 T CA 0.632 62.669 62.100 -0.104 0.000 1.034 33 T CB -0.220 68.569 68.868 -0.131 0.000 0.968 33 T HN 0.412 nan 8.240 nan 0.000 0.526 34 H N 0.857 119.768 119.070 -0.264 0.000 2.492 34 H HA 0.400 4.956 4.556 0.001 0.000 0.264 34 H C 0.340 175.610 175.328 -0.097 0.000 1.150 34 H CA -0.166 55.696 56.048 -0.311 0.000 0.962 34 H CB 0.443 29.750 29.762 -0.758 0.000 1.766 34 H HN 0.308 nan 8.280 nan 0.000 0.589 35 S N 0.548 116.269 115.700 0.035 0.000 3.382 35 S HA -0.175 4.296 4.470 0.001 0.000 0.293 35 S C 0.470 175.133 174.600 0.104 0.000 1.262 35 S CA 0.345 58.589 58.200 0.073 0.000 0.969 35 S CB -1.669 61.568 63.200 0.061 0.000 1.136 35 S HN 0.417 nan 8.310 nan 0.000 0.635 36 L N 2.195 123.480 121.223 0.103 0.000 2.701 36 L HA 0.268 4.609 4.340 0.001 0.000 0.237 36 L C 1.290 178.147 176.870 -0.022 0.000 1.204 36 L CA -0.377 54.517 54.840 0.090 0.000 1.109 36 L CB 0.339 42.496 42.059 0.162 0.000 1.409 36 L HN 0.227 nan 8.230 nan 0.000 0.428 37 D N 0.112 120.503 120.400 -0.016 0.000 2.269 37 D HA -0.104 4.536 4.640 0.001 0.000 0.208 37 D C 1.695 177.915 176.300 -0.135 0.000 0.963 37 D CA 0.924 54.850 54.000 -0.124 0.000 0.864 37 D CB 0.223 41.114 40.800 0.153 0.000 0.936 37 D HN 0.384 nan 8.370 nan 0.000 0.505 38 G N 1.082 109.858 108.800 -0.040 0.000 2.433 38 G HA2 -0.147 3.814 3.960 0.001 0.000 0.216 38 G HA3 -0.147 3.814 3.960 0.001 0.000 0.216 38 G C 1.826 176.737 174.900 0.018 0.000 1.186 38 G CA 1.572 46.662 45.100 -0.018 0.000 0.779 38 G HN 0.476 nan 8.290 nan 0.000 0.543 39 A N 0.846 123.689 122.820 0.040 0.000 1.933 39 A HA 0.161 4.481 4.320 0.001 0.000 0.218 39 A C 2.696 180.359 177.584 0.132 0.000 1.175 39 A CA 2.082 54.236 52.037 0.197 0.000 0.628 39 A CB -1.100 18.078 19.000 0.296 0.000 0.814 39 A HN 0.562 nan 8.150 nan 0.000 0.444 40 G N 0.037 108.711 108.800 -0.209 0.000 2.491 40 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 40 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 40 G C 1.505 176.243 174.900 -0.269 0.000 1.180 40 G CA 1.351 46.048 45.100 -0.671 0.000 0.774 40 G HN 0.511 nan 8.290 nan 0.000 0.562 41 L N -0.338 120.804 121.223 -0.135 0.000 2.017 41 L HA 0.113 4.454 4.340 0.001 0.000 0.208 41 L C 2.492 179.523 176.870 0.267 0.000 1.073 41 L CA 1.816 56.776 54.840 0.199 0.000 0.745 41 L CB -0.806 41.355 42.059 0.169 0.000 0.894 41 L HN 0.234 nan 8.230 nan 0.000 0.432 42 F N -0.219 119.790 119.950 0.099 0.000 2.091 42 F HA -0.265 4.262 4.527 0.001 0.000 0.299 42 F C 2.047 177.945 175.800 0.164 0.000 1.103 42 F CA 2.087 60.147 58.000 0.100 0.000 1.228 42 F CB -0.359 38.673 39.000 0.054 0.000 0.984 42 F HN 0.076 nan 8.300 nan 0.000 0.477 43 L N -1.212 120.138 121.223 0.211 0.000 2.109 43 L HA -0.159 4.181 4.340 0.001 0.000 0.207 43 L C 2.395 179.367 176.870 0.170 0.000 1.086 43 L CA 1.207 56.142 54.840 0.158 0.000 0.760 43 L CB -0.865 41.368 42.059 0.289 0.000 0.910 43 L HN 0.241 nan 8.230 nan 0.000 0.437 44 F N 1.367 121.391 119.950 0.122 0.000 2.095 44 F HA -0.279 4.248 4.527 0.001 0.000 0.298 44 F C 2.171 177.996 175.800 0.041 0.000 1.104 44 F CA 1.875 59.954 58.000 0.132 0.000 1.232 44 F CB -0.129 39.005 39.000 0.224 0.000 0.987 44 F HN 0.102 nan 8.300 nan 0.000 0.475 45 D N -1.185 119.313 120.400 0.163 0.000 2.178 45 D HA -0.188 4.453 4.640 0.001 0.000 0.202 45 D C 1.990 178.199 176.300 -0.151 0.000 0.974 45 D CA 1.536 55.541 54.000 0.008 0.000 0.841 45 D CB -0.548 40.294 40.800 0.069 0.000 0.953 45 D HN 0.447 nan 8.370 nan 0.000 0.478 46 H N 0.723 119.585 119.070 -0.346 0.000 2.357 46 H HA 0.063 4.620 4.556 0.001 0.000 0.301 46 H C 1.870 177.024 175.328 -0.290 0.000 1.082 46 H CA 1.822 57.629 56.048 -0.402 0.000 1.342 46 H CB -0.152 29.237 29.762 -0.623 0.000 1.389 46 H HN 0.034 nan 8.280 nan 0.000 0.511 47 A N 0.949 123.606 122.820 -0.271 0.000 1.883 47 A HA -0.156 4.165 4.320 0.001 0.000 0.217 47 A C 2.642 180.084 177.584 -0.237 0.000 1.186 47 A CA 2.059 53.990 52.037 -0.176 0.000 0.624 47 A CB -1.469 17.487 19.000 -0.073 0.000 0.822 47 A HN 0.614 nan 8.150 nan 0.000 0.444 48 A N -0.820 121.803 122.820 -0.328 0.000 1.940 48 A HA -0.171 4.150 4.320 0.001 0.000 0.219 48 A C 1.961 179.440 177.584 -0.175 0.000 1.176 48 A CA 1.776 53.657 52.037 -0.260 0.000 0.631 48 A CB -0.432 18.384 19.000 -0.306 0.000 0.814 48 A HN 0.460 nan 8.150 nan 0.000 0.446 49 E N -0.029 120.015 120.200 -0.259 0.000 2.150 49 E HA -0.145 4.205 4.350 0.001 0.000 0.193 49 E C 1.936 178.203 176.600 -0.556 0.000 0.985 49 E CA 0.942 57.137 56.400 -0.342 0.000 0.814 49 E CB -0.197 29.325 29.700 -0.297 0.000 0.752 49 E HN 0.615 nan 8.360 nan 0.000 0.466 50 E N -0.057 119.895 120.200 -0.413 0.000 2.072 50 E HA -0.179 4.171 4.350 0.001 0.000 0.191 50 E C 1.997 178.570 176.600 -0.044 0.000 0.985 50 E CA 0.626 56.901 56.400 -0.210 0.000 0.801 50 E CB -0.556 29.122 29.700 -0.037 0.000 0.750 50 E HN 0.370 nan 8.360 nan 0.000 0.452 51 Y N 2.426 122.647 120.300 -0.133 0.000 2.224 51 Y HA -0.194 4.357 4.550 0.001 0.000 0.289 51 Y C 2.103 177.966 175.900 -0.062 0.000 1.146 51 Y CA 1.576 59.633 58.100 -0.070 0.000 1.182 51 Y CB 0.159 38.570 38.460 -0.081 0.000 0.983 51 Y HN -0.055 nan 8.280 nan 0.000 0.524 52 E N -0.414 119.751 120.200 -0.059 0.000 2.085 52 E HA -0.246 4.105 4.350 0.001 0.000 0.194 52 E C 1.998 178.570 176.600 -0.047 0.000 0.994 52 E CA 1.932 58.271 56.400 -0.102 0.000 0.801 52 E CB -0.679 28.962 29.700 -0.099 0.000 0.743 52 E HN 0.755 nan 8.360 nan 0.000 0.453 53 H N 0.521 119.602 119.070 0.019 0.000 2.321 53 H HA -0.058 4.498 4.556 0.001 0.000 0.300 53 H C 2.149 177.454 175.328 -0.040 0.000 1.087 53 H CA 0.972 57.061 56.048 0.069 0.000 1.319 53 H CB 0.007 29.851 29.762 0.135 0.000 1.379 53 H HN 0.207 nan 8.280 nan 0.000 0.501 54 A N 1.572 124.407 122.820 0.026 0.000 1.908 54 A HA -0.227 4.093 4.320 0.001 0.000 0.218 54 A C 2.137 179.638 177.584 -0.138 0.000 1.181 54 A CA 1.763 53.754 52.037 -0.075 0.000 0.627 54 A CB -0.341 18.576 19.000 -0.139 0.000 0.818 54 A HN 0.331 nan 8.150 nan 0.000 0.445 55 K N -0.311 119.937 120.400 -0.254 0.000 2.057 55 K HA -0.138 4.183 4.320 0.001 0.000 0.207 55 K C 2.086 178.651 176.600 -0.059 0.000 1.049 55 K CA 1.636 57.797 56.287 -0.210 0.000 0.931 55 K CB -0.186 32.158 32.500 -0.259 0.000 0.714 55 K HN 0.449 nan 8.250 nan 0.000 0.440 56 K N 0.813 121.210 120.400 -0.005 0.000 2.097 56 K HA -0.088 4.232 4.320 0.001 0.000 0.206 56 K C 2.141 178.911 176.600 0.283 0.000 1.049 56 K CA 1.014 57.355 56.287 0.090 0.000 0.933 56 K CB -0.113 32.359 32.500 -0.046 0.000 0.717 56 K HN 0.076 nan 8.250 nan 0.000 0.442 57 L N 0.777 122.133 121.223 0.221 0.000 2.046 57 L HA -0.180 4.160 4.340 0.001 0.000 0.208 57 L C 2.335 179.282 176.870 0.128 0.000 1.077 57 L CA 1.126 56.090 54.840 0.207 0.000 0.747 57 L CB -0.427 41.675 42.059 0.071 0.000 0.896 57 L HN 0.151 nan 8.230 nan 0.000 0.432 58 I N -0.083 120.517 120.570 0.050 0.000 2.208 58 I HA -0.342 3.828 4.170 0.001 0.000 0.245 58 I C 2.446 178.567 176.117 0.007 0.000 1.097 58 I CA 1.594 62.900 61.300 0.010 0.000 1.363 58 I CB -0.262 37.720 38.000 -0.031 0.000 1.051 58 I HN 0.180 nan 8.210 nan 0.000 0.413 59 I N -0.072 120.513 120.570 0.025 0.000 2.163 59 I HA -0.348 3.823 4.170 0.001 0.000 0.243 59 I C 2.486 178.597 176.117 -0.010 0.000 1.085 59 I CA 1.637 62.945 61.300 0.013 0.000 1.347 59 I CB -0.393 37.629 38.000 0.037 0.000 1.044 59 I HN 0.154 nan 8.210 nan 0.000 0.408 60 F N 1.337 121.170 119.950 -0.196 0.000 2.134 60 F HA -0.189 4.339 4.527 0.001 0.000 0.299 60 F C 2.200 177.843 175.800 -0.261 0.000 1.097 60 F CA 1.568 59.321 58.000 -0.413 0.000 1.264 60 F CB -0.256 38.152 39.000 -0.986 0.000 1.001 60 F HN -0.112 nan 8.300 nan 0.000 0.479 61 L N -0.019 121.127 121.223 -0.129 0.000 2.017 61 L HA -0.288 4.053 4.340 0.001 0.000 0.208 61 L C 2.324 179.082 176.870 -0.188 0.000 1.073 61 L CA 1.420 56.162 54.840 -0.163 0.000 0.745 61 L CB -0.977 41.053 42.059 -0.048 0.000 0.894 61 L HN 0.140 nan 8.230 nan 0.000 0.432 62 N N 0.450 119.072 118.700 -0.130 0.000 2.069 62 N HA -0.240 4.501 4.740 0.001 0.000 0.191 62 N C 1.702 177.122 175.510 -0.149 0.000 1.031 62 N CA 1.843 54.826 53.050 -0.112 0.000 0.852 62 N CB -0.353 38.091 38.487 -0.071 0.000 1.018 62 N HN 0.572 nan 8.380 nan 0.000 0.423 63 E N 0.104 120.184 120.200 -0.199 0.000 2.204 63 E HA -0.079 4.272 4.350 0.001 0.000 0.194 63 E C 0.626 177.073 176.600 -0.254 0.000 0.989 63 E CA 0.846 57.124 56.400 -0.203 0.000 0.824 63 E CB -0.181 29.404 29.700 -0.192 0.000 0.756 63 E HN 0.257 nan 8.360 nan 0.000 0.477 64 N N 0.943 119.429 118.700 -0.356 0.000 2.314 64 N HA 0.011 4.751 4.740 0.001 0.000 0.200 64 N C -0.424 174.965 175.510 -0.202 0.000 1.135 64 N CA 0.163 53.016 53.050 -0.328 0.000 0.835 64 N CB 0.217 38.409 38.487 -0.491 0.000 0.989 64 N HN 0.126 nan 8.380 nan 0.000 0.478 65 N N -0.009 118.594 118.700 -0.162 0.000 2.725 65 N HA -0.145 4.596 4.740 0.001 0.000 0.249 65 N C -1.175 174.273 175.510 -0.103 0.000 1.103 65 N CA 0.416 53.397 53.050 -0.116 0.000 0.707 65 N CB -1.405 37.021 38.487 -0.102 0.000 1.043 65 N HN -0.009 nan 8.380 nan 0.000 0.553 66 V N 0.776 120.621 119.914 -0.115 0.000 2.370 66 V HA 0.363 4.483 4.120 0.001 0.000 0.279 66 V C -1.828 174.228 176.094 -0.063 0.000 1.029 66 V CA -1.475 60.773 62.300 -0.086 0.000 0.870 66 V CB 1.600 33.366 31.823 -0.095 0.000 0.984 66 V HN -0.034 nan 8.190 nan 0.000 0.451 67 P HA 0.086 nan 4.420 nan 0.000 0.264 67 P C -0.373 176.913 177.300 -0.023 0.000 1.193 67 P CA 0.046 63.127 63.100 -0.033 0.000 0.763 67 P CB 0.434 32.118 31.700 -0.026 0.000 0.810 68 V N 5.139 125.042 119.914 -0.019 0.000 2.555 68 V HA 0.068 4.189 4.120 0.001 0.000 0.286 68 V C 0.679 176.772 176.094 -0.002 0.000 1.044 68 V CA 0.207 62.502 62.300 -0.009 0.000 1.026 68 V CB 0.375 32.193 31.823 -0.008 0.000 0.981 68 V HN 0.461 nan 8.190 nan 0.000 0.480 69 Q N 5.398 125.200 119.800 0.004 0.000 2.571 69 Q HA 0.431 4.772 4.340 0.001 0.000 0.243 69 Q C -0.931 175.078 176.000 0.014 0.000 1.055 69 Q CA -0.268 55.539 55.803 0.008 0.000 0.815 69 Q CB 1.805 30.547 28.738 0.007 0.000 1.151 69 Q HN 0.635 nan 8.270 nan 0.000 0.519 70 L N 2.630 123.863 121.223 0.017 0.000 2.313 70 L HA 0.249 4.590 4.340 0.001 0.000 0.282 70 L C 1.017 177.901 176.870 0.023 0.000 1.092 70 L CA -0.113 54.741 54.840 0.024 0.000 0.831 70 L CB 0.539 42.615 42.059 0.028 0.000 1.159 70 L HN 0.444 nan 8.230 nan 0.000 0.442 71 T N -0.640 113.930 114.554 0.026 0.000 2.912 71 T HA 0.352 4.703 4.350 0.001 0.000 0.280 71 T C 0.425 175.140 174.700 0.025 0.000 0.989 71 T CA -0.874 61.240 62.100 0.024 0.000 0.995 71 T CB 1.426 70.308 68.868 0.023 0.000 1.077 71 T HN 0.604 nan 8.240 nan 0.000 0.531 72 S N 0.871 116.583 115.700 0.021 0.000 2.563 72 S HA 0.215 4.685 4.470 0.001 0.000 0.284 72 S C 0.136 174.750 174.600 0.023 0.000 1.331 72 S CA -0.873 57.339 58.200 0.020 0.000 1.047 72 S CB -0.333 62.876 63.200 0.015 0.000 0.859 72 S HN 0.594 nan 8.310 nan 0.000 0.514 73 I N 2.507 123.091 120.570 0.023 0.000 2.331 73 I HA 0.279 4.449 4.170 0.001 0.000 0.292 73 I C 0.625 176.753 176.117 0.018 0.000 0.998 73 I CA 0.050 61.365 61.300 0.025 0.000 1.267 73 I CB 1.216 39.234 38.000 0.029 0.000 1.386 73 I HN 0.810 nan 8.210 nan 0.000 0.476 74 S N 5.262 120.971 115.700 0.016 0.000 2.489 74 S HA 0.633 5.104 4.470 0.001 0.000 0.291 74 S C 0.222 174.828 174.600 0.010 0.000 1.151 74 S CA -0.666 57.540 58.200 0.010 0.000 1.082 74 S CB 1.055 64.259 63.200 0.006 0.000 1.019 74 S HN 0.709 nan 8.310 nan 0.000 0.492 75 A N 6.589 129.414 122.820 0.009 0.000 2.584 75 A HA 0.341 4.662 4.320 0.001 0.000 0.239 75 A C -1.897 175.700 177.584 0.021 0.000 1.043 75 A CA -0.615 51.429 52.037 0.013 0.000 0.756 75 A CB -0.587 18.415 19.000 0.004 0.000 0.963 75 A HN 0.718 nan 8.150 nan 0.000 0.511 76 P HA 0.128 nan 4.420 nan 0.000 0.272 76 P C -0.109 177.227 177.300 0.059 0.000 1.230 76 P CA -0.466 62.652 63.100 0.030 0.000 0.788 76 P CB 0.440 32.167 31.700 0.044 0.000 0.949 77 E N 1.016 121.220 120.200 0.005 0.000 2.502 77 E HA -0.138 4.213 4.350 0.001 0.000 0.261 77 E C 0.768 177.325 176.600 -0.072 0.000 0.974 77 E CA 0.154 56.491 56.400 -0.105 0.000 0.936 77 E CB 0.201 29.763 29.700 -0.230 0.000 0.926 77 E HN 0.585 nan 8.360 nan 0.000 0.459 78 H N 2.865 121.770 119.070 -0.275 0.000 3.255 78 H HA 0.252 4.809 4.556 0.001 0.000 0.256 78 H C -0.449 174.748 175.328 -0.218 0.000 1.049 78 H CA -0.470 55.525 56.048 -0.088 0.000 1.202 78 H CB 0.440 30.232 29.762 0.049 0.000 1.497 78 H HN 0.164 nan 8.280 nan 0.000 0.503 79 K N 1.488 121.287 120.400 -1.002 0.000 2.211 79 K HA 0.367 4.688 4.320 0.001 0.000 0.275 79 K C -1.243 174.745 176.600 -1.021 0.000 1.024 79 K CA -0.339 55.527 56.287 -0.703 0.000 0.887 79 K CB 1.284 33.437 32.500 -0.578 0.000 1.084 79 K HN 0.029 nan 8.250 nan 0.000 0.463 80 F N -0.088 119.641 119.950 -0.368 0.000 2.613 80 F HA 0.262 4.790 4.527 0.001 0.000 0.314 80 F C 1.469 176.910 175.800 -0.598 0.000 1.075 80 F CA -0.805 56.788 58.000 -0.678 0.000 0.945 80 F CB 1.814 40.114 39.000 -1.167 0.000 1.310 80 F HN 0.473 nan 8.300 nan 0.000 0.467 81 E N 0.652 120.687 120.200 -0.275 0.000 2.276 81 E HA 0.381 4.731 4.350 0.001 0.000 0.193 81 E C 0.607 177.126 176.600 -0.135 0.000 0.983 81 E CA 0.358 56.682 56.400 -0.127 0.000 0.861 81 E CB 0.626 30.287 29.700 -0.065 0.000 0.817 81 E HN 0.779 nan 8.360 nan 0.000 0.485 82 G N -0.399 108.158 108.800 -0.404 0.000 2.315 82 G HA2 0.024 3.985 3.960 0.001 0.000 0.294 82 G HA3 0.024 3.985 3.960 0.001 0.000 0.294 82 G C -0.169 174.599 174.900 -0.221 0.000 1.300 82 G CA -0.781 44.198 45.100 -0.202 0.000 0.843 82 G HN 0.025 nan 8.290 nan 0.000 0.527 83 L N 0.013 121.266 121.223 0.051 0.000 2.012 83 L HA -0.084 4.257 4.340 0.001 0.000 0.210 83 L C 3.003 179.963 176.870 0.151 0.000 1.073 83 L CA 2.698 57.624 54.840 0.144 0.000 0.748 83 L CB -0.504 41.661 42.059 0.178 0.000 0.891 83 L HN 0.748 nan 8.230 nan 0.000 0.431 84 T N -0.972 113.632 114.554 0.083 0.000 2.708 84 T HA -0.278 4.073 4.350 0.001 0.000 0.266 84 T C 1.745 176.494 174.700 0.082 0.000 1.037 84 T CA 1.510 63.659 62.100 0.082 0.000 1.146 84 T CB -0.208 68.684 68.868 0.040 0.000 0.865 84 T HN 0.391 nan 8.240 nan 0.000 0.435 85 Q N 0.336 120.142 119.800 0.011 0.000 2.084 85 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 85 Q C 2.381 178.357 176.000 -0.040 0.000 0.978 85 Q CA 1.288 57.083 55.803 -0.013 0.000 0.844 85 Q CB -0.314 28.391 28.738 -0.054 0.000 0.898 85 Q HN 0.541 nan 8.270 nan 0.000 0.426 86 I N -0.098 120.387 120.570 -0.141 0.000 2.163 86 I HA -0.287 3.884 4.170 0.001 0.000 0.243 86 I C 1.842 177.844 176.117 -0.191 0.000 1.085 86 I CA 1.322 62.431 61.300 -0.318 0.000 1.347 86 I CB -0.244 37.457 38.000 -0.498 0.000 1.044 86 I HN 0.170 nan 8.210 nan 0.000 0.408 87 F N 0.272 120.239 119.950 0.028 0.000 2.456 87 F HA -0.159 4.369 4.527 0.001 0.000 0.298 87 F C 2.586 178.497 175.800 0.184 0.000 1.104 87 F CA 0.878 58.972 58.000 0.157 0.000 1.435 87 F CB -0.284 38.782 39.000 0.111 0.000 1.078 87 F HN 0.064 nan 8.300 nan 0.000 0.546 88 Q N 1.134 121.081 119.800 0.245 0.000 2.046 88 Q HA -0.173 4.168 4.340 0.001 0.000 0.200 88 Q C 1.948 178.045 176.000 0.161 0.000 0.975 88 Q CA 1.843 57.769 55.803 0.205 0.000 0.836 88 Q CB -0.149 28.665 28.738 0.126 0.000 0.896 88 Q HN 0.247 nan 8.270 nan 0.000 0.428 89 K N -0.394 120.051 120.400 0.075 0.000 2.057 89 K HA -0.059 4.262 4.320 0.001 0.000 0.207 89 K C 2.070 178.680 176.600 0.017 0.000 1.049 89 K CA 1.076 57.377 56.287 0.022 0.000 0.931 89 K CB -0.268 32.224 32.500 -0.014 0.000 0.714 89 K HN 0.287 nan 8.250 nan 0.000 0.440 90 A N 0.836 123.666 122.820 0.015 0.000 1.877 90 A HA -0.214 4.107 4.320 0.001 0.000 0.216 90 A C 2.086 179.716 177.584 0.077 0.000 1.186 90 A CA 1.383 53.432 52.037 0.020 0.000 0.620 90 A CB -0.797 18.259 19.000 0.094 0.000 0.822 90 A HN 0.404 nan 8.150 nan 0.000 0.443 91 Y N 1.069 121.434 120.300 0.108 0.000 2.181 91 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 91 Y C 2.165 178.105 175.900 0.067 0.000 1.146 91 Y CA 2.018 60.194 58.100 0.128 0.000 1.164 91 Y CB -0.561 38.025 38.460 0.209 0.000 0.982 91 Y HN 0.519 nan 8.280 nan 0.000 0.515 92 E N -1.403 118.772 120.200 -0.043 0.000 2.077 92 E HA -0.295 4.056 4.350 0.001 0.000 0.193 92 E C 2.031 178.596 176.600 -0.059 0.000 0.989 92 E CA 1.421 57.746 56.400 -0.124 0.000 0.800 92 E CB -0.386 29.294 29.700 -0.034 0.000 0.746 92 E HN 0.605 nan 8.360 nan 0.000 0.452 93 H N 1.035 120.047 119.070 -0.096 0.000 2.353 93 H HA -0.093 4.463 4.556 0.001 0.000 0.300 93 H C 1.872 177.195 175.328 -0.008 0.000 1.090 93 H CA 1.587 57.595 56.048 -0.066 0.000 1.327 93 H CB 0.227 29.912 29.762 -0.130 0.000 1.383 93 H HN 0.034 nan 8.280 nan 0.000 0.508 94 E N 0.539 120.673 120.200 -0.110 0.000 2.106 94 E HA -0.164 4.186 4.350 0.001 0.000 0.192 94 E C 2.268 178.777 176.600 -0.151 0.000 0.984 94 E CA 0.936 57.255 56.400 -0.136 0.000 0.806 94 E CB -0.182 29.479 29.700 -0.067 0.000 0.750 94 E HN 0.700 nan 8.360 nan 0.000 0.458 95 Q N -0.152 119.525 119.800 -0.205 0.000 2.061 95 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 95 Q C 2.306 178.223 176.000 -0.137 0.000 0.984 95 Q CA 1.443 57.123 55.803 -0.204 0.000 0.846 95 Q CB -0.362 28.197 28.738 -0.297 0.000 0.902 95 Q HN 0.472 nan 8.270 nan 0.000 0.421 96 H N 0.687 119.635 119.070 -0.203 0.000 2.319 96 H HA -0.135 4.422 4.556 0.001 0.000 0.299 96 H C 1.907 177.114 175.328 -0.201 0.000 1.092 96 H CA 1.351 57.292 56.048 -0.178 0.000 1.302 96 H CB 0.201 29.867 29.762 -0.160 0.000 1.373 96 H HN 0.167 nan 8.280 nan 0.000 0.497 97 I N 0.855 121.246 120.570 -0.299 0.000 2.226 97 I HA -0.217 3.954 4.170 0.001 0.000 0.245 97 I C 2.691 178.616 176.117 -0.319 0.000 1.100 97 I CA 0.889 61.996 61.300 -0.322 0.000 1.374 97 I CB -1.336 36.523 38.000 -0.234 0.000 1.057 97 I HN 0.209 nan 8.210 nan 0.000 0.413 98 S N 0.256 115.803 115.700 -0.255 0.000 2.359 98 S HA -0.253 4.217 4.470 0.001 0.000 0.224 98 S C 1.955 176.414 174.600 -0.235 0.000 1.035 98 S CA 1.575 59.635 58.200 -0.234 0.000 1.018 98 S CB -0.295 62.820 63.200 -0.141 0.000 0.876 98 S HN 0.485 nan 8.310 nan 0.000 0.448 99 E N 1.039 121.102 120.200 -0.228 0.000 2.085 99 E HA -0.180 4.170 4.350 0.001 0.000 0.194 99 E C 2.210 178.668 176.600 -0.237 0.000 0.994 99 E CA 1.513 57.790 56.400 -0.205 0.000 0.801 99 E CB -0.145 29.442 29.700 -0.189 0.000 0.743 99 E HN 0.632 nan 8.360 nan 0.000 0.453 100 S N 0.270 115.770 115.700 -0.333 0.000 2.382 100 S HA -0.159 4.312 4.470 0.001 0.000 0.228 100 S C 2.037 176.503 174.600 -0.223 0.000 1.027 100 S CA 1.140 59.166 58.200 -0.291 0.000 0.991 100 S CB -0.536 62.455 63.200 -0.348 0.000 0.823 100 S HN 0.314 nan 8.310 nan 0.000 0.469 101 I N 2.372 122.778 120.570 -0.273 0.000 2.202 101 I HA -0.150 4.020 4.170 0.001 0.000 0.242 101 I C 2.499 178.481 176.117 -0.224 0.000 1.091 101 I CA 1.080 62.203 61.300 -0.296 0.000 1.368 101 I CB -0.647 37.032 38.000 -0.535 0.000 1.058 101 I HN 0.257 nan 8.210 nan 0.000 0.410 102 N N 1.214 119.794 118.700 -0.201 0.000 2.094 102 N HA -0.250 4.491 4.740 0.001 0.000 0.191 102 N C 1.651 177.117 175.510 -0.074 0.000 1.023 102 N CA 1.677 54.648 53.050 -0.131 0.000 0.857 102 N CB -0.767 37.654 38.487 -0.110 0.000 1.013 102 N HN 0.355 nan 8.380 nan 0.000 0.426 103 N N 0.879 119.528 118.700 -0.085 0.000 2.120 103 N HA -0.031 4.709 4.740 0.001 0.000 0.188 103 N C 1.670 177.161 175.510 -0.031 0.000 1.024 103 N CA 0.917 53.941 53.050 -0.044 0.000 0.852 103 N CB -0.155 38.268 38.487 -0.107 0.000 1.003 103 N HN 0.259 nan 8.380 nan 0.000 0.424 104 I N -0.643 119.877 120.570 -0.084 0.000 2.252 104 I HA -0.199 3.971 4.170 0.001 0.000 0.245 104 I C 1.974 178.106 176.117 0.026 0.000 1.102 104 I CA 0.638 61.907 61.300 -0.051 0.000 1.385 104 I CB -0.303 37.667 38.000 -0.049 0.000 1.064 104 I HN 0.008 nan 8.210 nan 0.000 0.414 105 V N 1.012 120.914 119.914 -0.019 0.000 2.343 105 V HA -0.322 3.798 4.120 0.001 0.000 0.247 105 V C 2.222 178.392 176.094 0.127 0.000 1.051 105 V CA 2.373 64.677 62.300 0.006 0.000 1.036 105 V CB -0.716 31.035 31.823 -0.120 0.000 0.654 105 V HN 0.471 nan 8.190 nan 0.000 0.451 106 D N -0.672 119.793 120.400 0.108 0.000 2.123 106 D HA -0.222 4.418 4.640 0.001 0.000 0.196 106 D C 2.025 178.397 176.300 0.119 0.000 0.992 106 D CA 1.617 55.687 54.000 0.118 0.000 0.833 106 D CB -0.102 40.761 40.800 0.105 0.000 0.954 106 D HN 0.593 nan 8.370 nan 0.000 0.455 107 H N -0.632 118.445 119.070 0.011 0.000 2.389 107 H HA 0.176 4.733 4.556 0.001 0.000 0.299 107 H C 1.989 177.319 175.328 0.004 0.000 1.081 107 H CA 1.340 57.392 56.048 0.006 0.000 1.345 107 H CB -0.425 29.340 29.762 0.005 0.000 1.393 107 H HN 0.230 nan 8.280 nan 0.000 0.520 108 A N 0.672 123.574 122.820 0.138 0.000 1.883 108 A HA -0.155 4.166 4.320 0.001 0.000 0.217 108 A C 2.413 179.958 177.584 -0.065 0.000 1.186 108 A CA 1.629 53.704 52.037 0.063 0.000 0.624 108 A CB -0.782 18.292 19.000 0.124 0.000 0.822 108 A HN 0.373 nan 8.150 nan 0.000 0.444 109 I N -0.610 119.953 120.570 -0.012 0.000 2.179 109 I HA -0.292 3.878 4.170 0.001 0.000 0.242 109 I C 2.489 178.557 176.117 -0.081 0.000 1.088 109 I CA 1.753 62.996 61.300 -0.095 0.000 1.357 109 I CB -0.351 37.661 38.000 0.019 0.000 1.051 109 I HN 0.306 nan 8.210 nan 0.000 0.409 110 K N 0.568 120.933 120.400 -0.059 0.000 2.103 110 K HA -0.139 4.182 4.320 0.001 0.000 0.207 110 K C 1.863 178.425 176.600 -0.064 0.000 1.048 110 K CA 1.856 58.097 56.287 -0.076 0.000 0.930 110 K CB -0.148 32.265 32.500 -0.146 0.000 0.716 110 K HN 0.398 nan 8.250 nan 0.000 0.444 111 S N 0.047 115.712 115.700 -0.058 0.000 2.557 111 S HA 0.167 4.637 4.470 0.001 0.000 0.223 111 S C 0.011 174.587 174.600 -0.040 0.000 0.969 111 S CA -0.378 57.801 58.200 -0.035 0.000 0.927 111 S CB 0.034 63.230 63.200 -0.007 0.000 0.806 111 S HN 0.180 nan 8.310 nan 0.000 0.489 112 K N 0.724 121.072 120.400 -0.086 0.000 3.160 112 K HA -0.164 4.157 4.320 0.001 0.000 0.280 112 K C -0.784 175.743 176.600 -0.123 0.000 1.154 112 K CA 0.917 57.154 56.287 -0.084 0.000 0.822 112 K CB -1.719 30.811 32.500 0.050 0.000 1.239 112 K HN 0.461 nan 8.250 nan 0.000 0.489 113 D N 0.610 120.897 120.400 -0.188 0.000 2.522 113 D HA 0.069 4.710 4.640 0.001 0.000 0.218 113 D C 0.817 177.058 176.300 -0.100 0.000 1.149 113 D CA -0.156 53.808 54.000 -0.061 0.000 0.981 113 D CB 0.282 41.096 40.800 0.025 0.000 1.041 113 D HN 0.206 nan 8.370 nan 0.000 0.518 114 H N 1.659 120.803 119.070 0.124 0.000 2.535 114 H HA 0.093 4.649 4.556 0.001 0.000 0.273 114 H C 1.696 177.160 175.328 0.226 0.000 0.983 114 H CA 0.793 56.933 56.048 0.154 0.000 1.238 114 H CB 0.491 30.275 29.762 0.037 0.000 1.412 114 H HN 0.489 nan 8.280 nan 0.000 0.562 115 A N 0.590 123.579 122.820 0.282 0.000 1.877 115 A HA -0.145 4.176 4.320 0.001 0.000 0.216 115 A C 2.532 180.331 177.584 0.359 0.000 1.186 115 A CA 1.992 54.214 52.037 0.307 0.000 0.620 115 A CB -0.732 18.430 19.000 0.270 0.000 0.822 115 A HN 0.295 nan 8.150 nan 0.000 0.443 116 T N -0.992 113.759 114.554 0.328 0.000 2.812 116 T HA -0.076 4.275 4.350 0.001 0.000 0.264 116 T C 1.605 176.401 174.700 0.161 0.000 1.042 116 T CA 1.341 63.587 62.100 0.242 0.000 1.140 116 T CB -0.407 68.609 68.868 0.247 0.000 0.870 116 T HN 0.460 nan 8.240 nan 0.000 0.445 117 F N 2.950 122.931 119.950 0.053 0.000 2.065 117 F HA -0.224 4.304 4.527 0.001 0.000 0.298 117 F C 2.389 178.219 175.800 0.049 0.000 1.112 117 F CA 1.735 59.755 58.000 0.034 0.000 1.212 117 F CB -0.347 38.692 39.000 0.066 0.000 0.975 117 F HN 0.120 nan 8.300 nan 0.000 0.476 118 N N 0.063 118.990 118.700 0.378 0.000 2.120 118 N HA -0.283 4.458 4.740 0.001 0.000 0.188 118 N C 2.194 177.760 175.510 0.094 0.000 1.024 118 N CA 1.739 54.946 53.050 0.261 0.000 0.852 118 N CB -0.631 38.040 38.487 0.307 0.000 1.003 118 N HN 0.469 nan 8.380 nan 0.000 0.424 119 F N 1.741 121.664 119.950 -0.046 0.000 2.126 119 F HA -0.064 4.463 4.527 0.001 0.000 0.299 119 F C 2.041 177.712 175.800 -0.215 0.000 1.096 119 F CA 1.058 58.977 58.000 -0.135 0.000 1.255 119 F CB -0.245 38.420 39.000 -0.558 0.000 0.997 119 F HN -0.006 nan 8.300 nan 0.000 0.479 120 L N 0.444 121.354 121.223 -0.522 0.000 2.551 120 L HA -0.142 4.199 4.340 0.001 0.000 0.228 120 L C 2.240 178.643 176.870 -0.778 0.000 1.153 120 L CA 0.152 54.542 54.840 -0.750 0.000 0.851 120 L CB -0.639 41.163 42.059 -0.429 0.000 0.959 120 L HN 0.223 nan 8.230 nan 0.000 0.451 121 Q N 0.135 119.598 119.800 -0.562 0.000 2.124 121 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 121 Q C 2.062 177.876 176.000 -0.309 0.000 0.977 121 Q CA 1.712 57.276 55.803 -0.398 0.000 0.850 121 Q CB -0.452 28.153 28.738 -0.222 0.000 0.901 121 Q HN 0.771 nan 8.270 nan 0.000 0.429 122 W N -0.355 120.800 121.300 -0.242 0.000 2.374 122 W HA -0.209 4.452 4.660 0.001 0.000 0.288 122 W C 1.613 178.060 176.519 -0.119 0.000 1.218 122 W CA 0.773 58.017 57.345 -0.169 0.000 1.245 122 W CB -1.223 28.122 29.460 -0.193 0.000 1.126 122 W HN 0.085 nan 8.180 nan 0.000 0.545 123 Y N 2.187 121.615 120.300 -1.454 0.000 2.220 123 Y HA -0.096 4.454 4.550 0.001 0.000 0.291 123 Y C 2.677 178.155 175.900 -0.703 0.000 1.129 123 Y CA 1.528 58.731 58.100 -1.495 0.000 1.161 123 Y CB -0.975 36.307 38.460 -1.964 0.000 0.997 123 Y HN -0.186 nan 8.280 nan 0.000 0.522 124 V N 0.460 120.023 119.914 -0.585 0.000 2.287 124 V HA -0.345 3.775 4.120 0.001 0.000 0.248 124 V C 2.708 178.660 176.094 -0.237 0.000 1.053 124 V CA 2.004 64.047 62.300 -0.428 0.000 1.027 124 V CB -1.607 29.995 31.823 -0.367 0.000 0.646 124 V HN 0.489 nan 8.190 nan 0.000 0.447 125 A N -0.515 122.210 122.820 -0.159 0.000 1.877 125 A HA -0.261 4.059 4.320 0.001 0.000 0.216 125 A C 2.181 179.793 177.584 0.047 0.000 1.186 125 A CA 2.044 54.068 52.037 -0.021 0.000 0.620 125 A CB -0.519 18.489 19.000 0.013 0.000 0.822 125 A HN 0.638 nan 8.150 nan 0.000 0.443 126 E N -1.180 119.046 120.200 0.042 0.000 2.072 126 E HA -0.230 4.121 4.350 0.001 0.000 0.191 126 E C 2.274 178.914 176.600 0.067 0.000 0.985 126 E CA 1.290 57.762 56.400 0.120 0.000 0.801 126 E CB -0.130 29.729 29.700 0.264 0.000 0.750 126 E HN 0.658 nan 8.360 nan 0.000 0.452 127 Q N 0.528 120.271 119.800 -0.096 0.000 2.084 127 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 127 Q C 1.884 177.880 176.000 -0.007 0.000 0.978 127 Q CA 1.949 57.683 55.803 -0.115 0.000 0.844 127 Q CB -0.401 28.105 28.738 -0.387 0.000 0.898 127 Q HN 0.385 nan 8.270 nan 0.000 0.426 128 H N 0.260 119.280 119.070 -0.083 0.000 2.319 128 H HA -0.109 4.447 4.556 0.001 0.000 0.299 128 H C 1.844 177.199 175.328 0.045 0.000 1.092 128 H CA 2.149 58.182 56.048 -0.025 0.000 1.302 128 H CB -0.092 29.644 29.762 -0.044 0.000 1.373 128 H HN 0.352 nan 8.280 nan 0.000 0.497 129 E N 0.789 120.973 120.200 -0.027 0.000 2.085 129 E HA -0.208 4.143 4.350 0.001 0.000 0.194 129 E C 2.022 178.637 176.600 0.024 0.000 0.994 129 E CA 1.651 58.032 56.400 -0.033 0.000 0.801 129 E CB -0.048 29.695 29.700 0.071 0.000 0.743 129 E HN 0.741 nan 8.360 nan 0.000 0.453 130 E N 0.296 120.568 120.200 0.119 0.000 2.072 130 E HA -0.177 4.173 4.350 0.001 0.000 0.191 130 E C 2.143 178.927 176.600 0.307 0.000 0.985 130 E CA 1.005 57.557 56.400 0.255 0.000 0.801 130 E CB -0.111 29.800 29.700 0.351 0.000 0.750 130 E HN 0.324 nan 8.360 nan 0.000 0.452 131 E N 0.551 120.856 120.200 0.176 0.000 2.077 131 E HA -0.181 4.170 4.350 0.001 0.000 0.193 131 E C 2.128 178.862 176.600 0.224 0.000 0.989 131 E CA 1.055 57.589 56.400 0.223 0.000 0.800 131 E CB 0.180 29.949 29.700 0.115 0.000 0.746 131 E HN 0.046 nan 8.360 nan 0.000 0.452 132 V N 1.352 121.265 119.914 -0.001 0.000 2.343 132 V HA -0.261 3.860 4.120 0.001 0.000 0.247 132 V C 2.453 178.544 176.094 -0.005 0.000 1.051 132 V CA 1.555 63.822 62.300 -0.055 0.000 1.036 132 V CB -0.507 31.189 31.823 -0.213 0.000 0.654 132 V HN 0.340 nan 8.190 nan 0.000 0.451 133 L N -0.456 120.788 121.223 0.035 0.000 2.012 133 L HA -0.159 4.182 4.340 0.001 0.000 0.210 133 L C 2.160 178.995 176.870 -0.059 0.000 1.073 133 L CA 2.149 56.984 54.840 -0.009 0.000 0.748 133 L CB -0.722 41.355 42.059 0.031 0.000 0.891 133 L HN 0.251 nan 8.230 nan 0.000 0.431 134 F N 0.021 120.012 119.950 0.067 0.000 2.186 134 F HA -0.171 4.357 4.527 0.001 0.000 0.299 134 F C 2.546 178.257 175.800 -0.147 0.000 1.090 134 F CA 1.686 59.753 58.000 0.111 0.000 1.307 134 F CB -0.526 38.649 39.000 0.292 0.000 1.019 134 F HN 0.097 nan 8.300 nan 0.000 0.489 135 K N 0.726 121.014 120.400 -0.186 0.000 2.032 135 K HA -0.207 4.114 4.320 0.001 0.000 0.209 135 K C 1.479 177.887 176.600 -0.319 0.000 1.048 135 K CA 2.071 57.991 56.287 -0.611 0.000 0.927 135 K CB -0.568 31.692 32.500 -0.400 0.000 0.712 135 K HN 0.160 nan 8.250 nan 0.000 0.441 136 D N 0.750 121.036 120.400 -0.189 0.000 2.144 136 D HA -0.102 4.538 4.640 0.001 0.000 0.199 136 D C 2.099 178.286 176.300 -0.189 0.000 0.984 136 D CA 0.990 54.897 54.000 -0.156 0.000 0.834 136 D CB -0.124 40.616 40.800 -0.099 0.000 0.955 136 D HN 0.308 nan 8.370 nan 0.000 0.465 137 I N 0.269 120.694 120.570 -0.242 0.000 2.202 137 I HA -0.215 3.956 4.170 0.001 0.000 0.242 137 I C 2.313 178.218 176.117 -0.353 0.000 1.091 137 I CA 0.367 61.453 61.300 -0.356 0.000 1.368 137 I CB -0.088 37.536 38.000 -0.626 0.000 1.058 137 I HN -0.002 nan 8.210 nan 0.000 0.410 138 L N 0.999 122.082 121.223 -0.233 0.000 2.012 138 L HA -0.264 4.076 4.340 0.001 0.000 0.210 138 L C 1.935 178.699 176.870 -0.176 0.000 1.073 138 L CA 2.046 56.796 54.840 -0.150 0.000 0.748 138 L CB -0.846 41.170 42.059 -0.072 0.000 0.891 138 L HN 0.169 nan 8.230 nan 0.000 0.431 139 D N -0.423 119.857 120.400 -0.201 0.000 2.116 139 D HA -0.230 4.410 4.640 0.001 0.000 0.193 139 D C 2.206 178.380 176.300 -0.210 0.000 0.998 139 D CA 1.322 55.215 54.000 -0.177 0.000 0.836 139 D CB -0.017 40.684 40.800 -0.166 0.000 0.951 139 D HN 0.163 nan 8.370 nan 0.000 0.449 140 K N 0.340 120.569 120.400 -0.285 0.000 2.057 140 K HA 0.045 4.366 4.320 0.001 0.000 0.206 140 K C 2.113 178.508 176.600 -0.343 0.000 1.050 140 K CA 0.540 56.584 56.287 -0.406 0.000 0.935 140 K CB -0.436 31.639 32.500 -0.709 0.000 0.715 140 K HN 0.153 nan 8.250 nan 0.000 0.439 141 I N 0.875 121.264 120.570 -0.301 0.000 2.208 141 I HA -0.294 3.877 4.170 0.001 0.000 0.245 141 I C 1.931 177.958 176.117 -0.149 0.000 1.097 141 I CA 1.520 62.684 61.300 -0.226 0.000 1.363 141 I CB -0.249 37.617 38.000 -0.223 0.000 1.051 141 I HN 0.278 nan 8.210 nan 0.000 0.413 142 E N 0.368 120.489 120.200 -0.131 0.000 2.150 142 E HA -0.222 4.129 4.350 0.001 0.000 0.193 142 E C 2.124 178.668 176.600 -0.094 0.000 0.985 142 E CA 0.940 57.287 56.400 -0.089 0.000 0.814 142 E CB -0.138 29.521 29.700 -0.067 0.000 0.752 142 E HN 0.331 nan 8.360 nan 0.000 0.466 143 L N 1.201 122.347 121.223 -0.128 0.000 2.056 143 L HA -0.129 4.211 4.340 0.001 0.000 0.207 143 L C 2.062 178.863 176.870 -0.114 0.000 1.078 143 L CA 1.459 56.225 54.840 -0.123 0.000 0.749 143 L CB -0.194 41.772 42.059 -0.156 0.000 0.901 143 L HN 0.047 nan 8.230 nan 0.000 0.433 144 I N -0.783 119.703 120.570 -0.140 0.000 2.202 144 I HA 0.005 4.175 4.170 0.001 0.000 0.242 144 I C 1.655 177.732 176.117 -0.067 0.000 1.091 144 I CA 0.963 62.196 61.300 -0.112 0.000 1.368 144 I CB -0.716 37.202 38.000 -0.138 0.000 1.058 144 I HN 0.554 nan 8.210 nan 0.000 0.410 145 G N 0.285 109.047 108.800 -0.063 0.000 2.501 145 G HA2 -0.269 3.691 3.960 0.001 0.000 0.213 145 G HA3 -0.269 3.691 3.960 0.001 0.000 0.213 145 G C 0.132 175.020 174.900 -0.021 0.000 1.158 145 G CA 0.234 45.312 45.100 -0.038 0.000 1.079 145 G HN 0.220 nan 8.290 nan 0.000 0.586 146 N N 0.133 118.827 118.700 -0.010 0.000 1.900 146 N HA 0.129 4.870 4.740 0.001 0.000 0.227 146 N C 0.165 175.675 175.510 0.001 0.000 1.411 146 N CA 0.852 53.906 53.050 0.006 0.000 0.780 146 N CB 0.667 39.162 38.487 0.013 0.000 1.082 146 N HN 0.634 nan 8.380 nan 0.000 0.505 147 E N 1.034 121.224 120.200 -0.016 0.000 2.408 147 E HA 0.086 4.437 4.350 0.001 0.000 0.259 147 E C -0.363 176.194 176.600 -0.071 0.000 1.110 147 E CA -0.401 55.976 56.400 -0.038 0.000 0.929 147 E CB 0.255 29.931 29.700 -0.040 0.000 0.971 147 E HN 0.187 nan 8.360 nan 0.000 0.438 148 N N 2.120 120.733 118.700 -0.145 0.000 1.660 148 N HA -0.208 4.533 4.740 0.001 0.000 0.338 148 N C -0.244 175.015 175.510 -0.418 0.000 1.283 148 N CA 1.227 54.071 53.050 -0.344 0.000 0.804 148 N CB -0.485 37.713 38.487 -0.482 0.000 1.049 148 N HN 0.674 nan 8.380 nan 0.000 0.511 149 H N -2.367 116.737 119.070 0.057 0.000 3.642 149 H HA -0.183 4.374 4.556 0.002 0.000 0.185 149 H C 1.538 176.943 175.328 0.128 0.000 0.992 149 H CA 0.891 57.003 56.048 0.107 0.000 1.216 149 H CB -1.292 28.535 29.762 0.109 0.000 1.055 149 H HN 0.595 nan 8.280 nan 0.000 0.351 150 G N 1.214 110.093 108.800 0.131 0.000 2.459 150 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 150 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 150 G C 1.558 176.503 174.900 0.074 0.000 1.183 150 G CA 1.217 46.362 45.100 0.075 0.000 0.776 150 G HN 0.332 nan 8.290 nan 0.000 0.552 151 L N -0.859 120.424 121.223 0.100 0.000 2.042 151 L HA -0.150 4.191 4.340 0.001 0.000 0.210 151 L C 2.622 179.569 176.870 0.129 0.000 1.076 151 L CA 1.733 56.637 54.840 0.106 0.000 0.749 151 L CB -0.448 41.691 42.059 0.133 0.000 0.893 151 L HN 0.382 nan 8.230 nan 0.000 0.432 152 Y N 0.590 120.928 120.300 0.063 0.000 2.128 152 Y HA -0.276 4.275 4.550 0.001 0.000 0.284 152 Y C 2.338 178.260 175.900 0.036 0.000 1.154 152 Y CA 1.621 59.753 58.100 0.054 0.000 1.149 152 Y CB -0.362 38.136 38.460 0.064 0.000 0.976 152 Y HN 0.013 nan 8.280 nan 0.000 0.505 153 L N -0.252 120.918 121.223 -0.088 0.000 2.046 153 L HA -0.227 4.113 4.340 0.001 0.000 0.208 153 L C 2.814 179.587 176.870 -0.162 0.000 1.077 153 L CA 1.234 55.962 54.840 -0.187 0.000 0.747 153 L CB -1.130 40.910 42.059 -0.033 0.000 0.896 153 L HN 0.360 nan 8.230 nan 0.000 0.432 154 A N -0.022 122.732 122.820 -0.109 0.000 1.877 154 A HA -0.294 4.027 4.320 0.001 0.000 0.216 154 A C 1.970 179.489 177.584 -0.109 0.000 1.186 154 A CA 2.204 54.170 52.037 -0.118 0.000 0.620 154 A CB -0.683 18.246 19.000 -0.119 0.000 0.822 154 A HN 0.431 nan 8.150 nan 0.000 0.443 155 D N -1.221 119.117 120.400 -0.104 0.000 2.144 155 D HA -0.143 4.498 4.640 0.001 0.000 0.199 155 D C 2.134 178.351 176.300 -0.139 0.000 0.984 155 D CA 1.248 55.194 54.000 -0.089 0.000 0.834 155 D CB -0.025 40.764 40.800 -0.018 0.000 0.955 155 D HN 0.327 nan 8.370 nan 0.000 0.465 156 Q N -0.822 118.832 119.800 -0.243 0.000 2.119 156 Q HA -0.173 4.168 4.340 0.001 0.000 0.201 156 Q C 1.936 177.841 176.000 -0.157 0.000 0.972 156 Q CA 0.840 56.492 55.803 -0.251 0.000 0.847 156 Q CB -0.596 27.875 28.738 -0.446 0.000 0.903 156 Q HN 0.534 nan 8.270 nan 0.000 0.433 157 Y N 1.139 121.294 120.300 -0.243 0.000 2.145 157 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 157 Y C 2.214 177.965 175.900 -0.249 0.000 1.145 157 Y CA 1.348 59.313 58.100 -0.225 0.000 1.148 157 Y CB -0.167 38.152 38.460 -0.235 0.000 0.981 157 Y HN -0.148 nan 8.280 nan 0.000 0.507 158 V N 0.761 120.548 119.914 -0.212 0.000 2.407 158 V HA -0.297 3.824 4.120 0.001 0.000 0.248 158 V C 2.393 178.338 176.094 -0.248 0.000 1.055 158 V CA 2.200 64.286 62.300 -0.357 0.000 1.049 158 V CB -0.697 30.911 31.823 -0.358 0.000 0.662 158 V HN 0.333 nan 8.190 nan 0.000 0.455 159 K N 0.349 120.656 120.400 -0.155 0.000 2.032 159 K HA -0.186 4.135 4.320 0.001 0.000 0.209 159 K C 2.197 178.732 176.600 -0.109 0.000 1.048 159 K CA 1.762 57.999 56.287 -0.084 0.000 0.927 159 K CB -0.665 31.794 32.500 -0.069 0.000 0.712 159 K HN 0.504 nan 8.250 nan 0.000 0.441 160 G N 1.342 110.027 108.800 -0.192 0.000 2.440 160 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 160 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 160 G C 1.500 176.272 174.900 -0.214 0.000 1.154 160 G CA 1.116 46.092 45.100 -0.208 0.000 0.767 160 G HN 0.283 nan 8.290 nan 0.000 0.552 161 I N 1.369 121.751 120.570 -0.314 0.000 2.179 161 I HA -0.181 3.990 4.170 0.001 0.000 0.242 161 I C 3.336 179.440 176.117 -0.022 0.000 1.088 161 I CA 0.971 62.131 61.300 -0.232 0.000 1.357 161 I CB -0.342 37.430 38.000 -0.380 0.000 1.051 161 I HN 0.249 nan 8.210 nan 0.000 0.409 162 A N 1.033 123.892 122.820 0.064 0.000 1.892 162 A HA -0.264 4.056 4.320 0.001 0.000 0.218 162 A C 2.318 179.952 177.584 0.084 0.000 1.188 162 A CA 1.976 54.121 52.037 0.180 0.000 0.631 162 A CB -0.522 18.600 19.000 0.205 0.000 0.822 162 A HN 0.358 nan 8.150 nan 0.000 0.447 163 K N 0.111 120.528 120.400 0.029 0.000 2.103 163 K HA -0.095 4.226 4.320 0.001 0.000 0.204 163 K C 2.385 178.989 176.600 0.006 0.000 1.052 163 K CA 1.447 57.744 56.287 0.017 0.000 0.945 163 K CB -0.187 32.310 32.500 -0.004 0.000 0.722 163 K HN 0.666 nan 8.250 nan 0.000 0.443 164 S N 1.005 116.696 115.700 -0.015 0.000 2.423 164 S HA -0.106 4.365 4.470 0.001 0.000 0.231 164 S C 1.805 176.408 174.600 0.005 0.000 1.014 164 S CA 0.709 58.898 58.200 -0.018 0.000 0.965 164 S CB -0.139 63.031 63.200 -0.050 0.000 0.785 164 S HN 0.220 nan 8.310 nan 0.000 0.495 165 R N 1.051 121.566 120.500 0.026 0.000 2.313 165 R HA 0.268 4.609 4.340 0.001 0.000 0.199 165 R C 0.551 176.874 176.300 0.039 0.000 0.958 165 R CA 0.253 56.377 56.100 0.040 0.000 1.047 165 R CB 0.099 30.439 30.300 0.066 0.000 0.955 165 R HN 0.452 nan 8.270 nan 0.000 0.481 1002 Q N 0.427 120.034 119.800 -0.321 0.000 2.181 1002 Q HA -0.228 4.113 4.340 0.001 0.000 0.313 1002 Q C 0.593 176.509 176.000 -0.141 0.000 1.105 1002 Q CA 0.897 56.584 55.803 -0.192 0.000 0.984 1002 Q CB -1.888 26.805 28.738 -0.075 0.000 1.314 1002 Q HN 0.279 nan 8.270 nan 0.000 0.525 1003 S N -0.446 114.917 115.700 -0.560 0.000 2.855 1003 S HA -0.279 4.192 4.470 0.001 0.000 0.444 1003 S C 0.815 175.041 174.600 -0.624 0.000 0.933 1003 S CA 1.268 59.221 58.200 -0.411 0.000 1.142 1003 S CB -1.075 62.000 63.200 -0.209 0.000 0.789 1003 S HN 0.769 nan 8.310 nan 0.000 0.487 1004 H N 1.457 120.530 119.070 0.006 0.000 2.315 1004 H HA -0.238 4.318 4.556 0.001 0.000 0.336 1004 H C 0.692 176.026 175.328 0.010 0.000 0.907 1004 H CA 1.373 57.396 56.048 -0.042 0.000 1.144 1004 H CB -1.851 27.904 29.762 -0.011 0.000 1.498 1004 H HN 0.899 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.088 119.070 0.030 0.000 2.539 1005 H HA 0.000 4.557 4.556 0.001 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.045 0.000 1.023 1005 H CB 0.000 29.775 29.762 0.021 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496