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 1yhu_1_L DATA FIRST_RESID 1 DATA SEQUENCE AAScTTEDRR EMQLMWGNVW SAQFTGRRIA IAQAVFKDLF ANVPDAVGLF DATA SEQUENCE GAVKGDEVNS NEFKAHCIRV VNGLDSSIGL LSDPATLNEQ LSHLATQHKA DATA SEQUENCE RSGVTKGGFS AIAQSFLRVM PQVASCFNPD AWSRcFNRIT TGMTEPLPA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 A N 0.360 123.179 122.820 -0.001 0.000 3.051 2 A HA 0.618 4.938 4.320 -0.000 0.000 0.187 2 A C 1.121 178.698 177.584 -0.013 0.000 1.690 2 A CA 1.601 53.634 52.037 -0.007 0.000 0.677 2 A CB -0.998 17.997 19.000 -0.009 0.000 1.164 2 A HN 2.029 nan 8.150 nan 0.000 0.473 3 S N -2.543 113.145 115.700 -0.020 0.000 2.600 3 S HA 0.392 4.862 4.470 -0.000 0.000 0.300 3 S C -0.358 174.220 174.600 -0.037 0.000 1.087 3 S CA -0.240 57.941 58.200 -0.030 0.000 0.965 3 S CB 0.946 64.126 63.200 -0.033 0.000 1.089 3 S HN 1.154 nan 8.310 nan 0.000 0.496 4 c N 4.356 122.924 118.600 -0.053 0.000 2.658 4 c HA 0.468 5.038 4.570 -0.000 0.000 0.376 4 c C 1.299 175.355 174.090 -0.057 0.000 1.202 4 c CA 0.173 56.464 56.329 -0.065 0.000 1.435 4 c CB -2.455 39.997 42.510 -0.096 0.000 2.076 4 c HN 0.945 nan 8.230 nan 0.000 0.569 5 T N 3.037 117.565 114.554 -0.044 0.000 2.828 5 T HA 0.181 4.531 4.350 -0.000 0.000 0.290 5 T C 1.325 176.002 174.700 -0.038 0.000 1.019 5 T CA 0.374 62.452 62.100 -0.037 0.000 1.031 5 T CB 0.895 69.747 68.868 -0.027 0.000 1.001 5 T HN 0.669 nan 8.240 nan 0.000 0.531 6 T N 1.519 116.053 114.554 -0.033 0.000 2.635 6 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 6 T C 1.802 176.487 174.700 -0.025 0.000 1.040 6 T CA 1.995 64.077 62.100 -0.031 0.000 1.156 6 T CB -0.559 68.294 68.868 -0.025 0.000 0.863 6 T HN 0.780 nan 8.240 nan 0.000 0.430 7 E N 1.210 121.398 120.200 -0.019 0.000 2.070 7 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 7 E C 2.154 178.747 176.600 -0.012 0.000 1.004 7 E CA 1.401 57.794 56.400 -0.012 0.000 0.805 7 E CB -0.362 29.332 29.700 -0.010 0.000 0.744 7 E HN 0.415 nan 8.360 nan 0.000 0.451 8 D N -0.058 120.330 120.400 -0.020 0.000 2.092 8 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 8 D C 2.040 178.324 176.300 -0.027 0.000 0.994 8 D CA 1.119 55.106 54.000 -0.023 0.000 0.828 8 D CB -0.239 40.540 40.800 -0.035 0.000 0.963 8 D HN 0.043 nan 8.370 nan 0.000 0.450 9 R N 0.192 120.667 120.500 -0.043 0.000 2.091 9 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 9 R C 2.254 178.540 176.300 -0.022 0.000 1.136 9 R CA 1.254 57.322 56.100 -0.054 0.000 0.959 9 R CB -0.206 30.055 30.300 -0.065 0.000 0.856 9 R HN 0.018 nan 8.270 nan 0.000 0.437 10 R N 1.114 121.609 120.500 -0.009 0.000 2.083 10 R HA -0.121 4.218 4.340 -0.000 0.000 0.237 10 R C 1.833 178.155 176.300 0.036 0.000 1.137 10 R CA 1.696 57.802 56.100 0.011 0.000 0.951 10 R CB -0.299 30.006 30.300 0.008 0.000 0.851 10 R HN 0.195 nan 8.270 nan 0.000 0.434 11 E N 0.046 120.267 120.200 0.035 0.000 2.023 11 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 11 E C 1.874 178.541 176.600 0.113 0.000 1.003 11 E CA 1.820 58.258 56.400 0.062 0.000 0.809 11 E CB -0.396 29.328 29.700 0.039 0.000 0.755 11 E HN 0.303 nan 8.360 nan 0.000 0.449 12 M N 1.320 120.974 119.600 0.090 0.000 2.088 12 M HA -0.286 4.194 4.480 -0.000 0.000 0.256 12 M C 2.126 178.538 176.300 0.187 0.000 1.071 12 M CA 1.903 57.281 55.300 0.129 0.000 1.097 12 M CB -0.427 32.144 32.600 -0.047 0.000 1.315 12 M HN -0.013 nan 8.290 nan 0.000 0.406 13 Q N -0.705 119.158 119.800 0.104 0.000 2.152 13 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 13 Q C 1.931 178.050 176.000 0.198 0.000 0.985 13 Q CA 1.985 57.865 55.803 0.128 0.000 0.863 13 Q CB -0.229 28.542 28.738 0.055 0.000 0.904 13 Q HN 0.497 nan 8.270 nan 0.000 0.422 14 L N -0.706 120.621 121.223 0.173 0.000 2.049 14 L HA -0.112 4.228 4.340 -0.000 0.000 0.203 14 L C 2.138 179.150 176.870 0.238 0.000 1.074 14 L CA 1.538 56.480 54.840 0.170 0.000 0.749 14 L CB -0.430 41.703 42.059 0.122 0.000 0.907 14 L HN 0.294 nan 8.230 nan 0.000 0.439 15 M N -2.008 117.769 119.600 0.294 0.000 2.116 15 M HA -0.361 4.119 4.480 -0.000 0.000 0.255 15 M C 2.222 178.789 176.300 0.444 0.000 1.075 15 M CA 2.186 57.714 55.300 0.379 0.000 1.087 15 M CB -0.650 32.265 32.600 0.524 0.000 1.340 15 M HN 0.502 nan 8.290 nan 0.000 0.402 16 W N 0.633 122.114 121.300 0.302 0.000 2.444 16 W HA -0.076 4.584 4.660 -0.000 0.000 0.308 16 W C 2.099 178.759 176.519 0.235 0.000 1.183 16 W CA 1.545 59.070 57.345 0.300 0.000 1.340 16 W CB -0.629 28.991 29.460 0.267 0.000 1.138 16 W HN 0.265 nan 8.180 nan 0.000 0.510 17 G N 0.873 109.829 108.800 0.260 0.000 2.475 17 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.220 17 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.220 17 G C 1.251 176.212 174.900 0.102 0.000 1.125 17 G CA 1.344 46.515 45.100 0.119 0.000 0.755 17 G HN 0.454 nan 8.290 nan 0.000 0.565 18 N N -0.107 118.655 118.700 0.102 0.000 2.216 18 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 18 N C 2.214 177.739 175.510 0.025 0.000 1.017 18 N CA 1.176 54.269 53.050 0.071 0.000 0.861 18 N CB 0.014 38.550 38.487 0.081 0.000 0.986 18 N HN 0.367 nan 8.380 nan 0.000 0.428 19 V N -2.387 117.514 119.914 -0.021 0.000 3.541 19 V HA 0.101 4.221 4.120 -0.000 0.000 0.267 19 V C 0.609 176.613 176.094 -0.151 0.000 1.213 19 V CA -0.376 61.868 62.300 -0.093 0.000 1.149 19 V CB -0.688 31.060 31.823 -0.126 0.000 0.822 19 V HN 0.288 nan 8.190 nan 0.000 0.462 20 W N 1.670 122.747 121.300 -0.372 0.000 2.181 20 W HA 0.463 5.123 4.660 -0.000 0.000 0.335 20 W C -0.105 176.311 176.519 -0.172 0.000 1.310 20 W CA 0.395 57.513 57.345 -0.378 0.000 1.226 20 W CB 1.283 30.495 29.460 -0.414 0.000 1.155 20 W HN 0.244 nan 8.180 nan 0.000 0.565 21 S N 4.493 119.706 115.700 -0.812 0.000 2.520 21 S HA 0.486 4.956 4.470 -0.000 0.000 0.324 21 S C 0.690 174.872 174.600 -0.698 0.000 1.069 21 S CA -0.014 57.877 58.200 -0.515 0.000 1.121 21 S CB 1.108 64.100 63.200 -0.347 0.000 0.971 21 S HN 0.593 nan 8.310 nan 0.000 0.463 22 A N 4.187 126.872 122.820 -0.225 0.000 2.119 22 A HA 0.038 4.357 4.320 -0.000 0.000 0.217 22 A C 1.796 179.348 177.584 -0.054 0.000 1.153 22 A CA 0.826 52.881 52.037 0.030 0.000 0.692 22 A CB -0.121 19.019 19.000 0.234 0.000 0.799 22 A HN 0.845 nan 8.150 nan 0.000 0.458 23 Q N -2.284 117.459 119.800 -0.095 0.000 2.350 23 Q HA 0.304 4.644 4.340 -0.000 0.000 0.225 23 Q C -0.924 174.703 176.000 -0.622 0.000 0.878 23 Q CA 0.148 55.790 55.803 -0.269 0.000 0.935 23 Q CB 0.680 29.318 28.738 -0.168 0.000 1.099 23 Q HN 0.601 nan 8.270 nan 0.000 0.527 24 F N -1.024 118.835 119.950 -0.151 0.000 2.613 24 F HA 0.168 4.695 4.527 -0.000 0.000 0.314 24 F C 1.062 176.743 175.800 -0.198 0.000 1.075 24 F CA -0.895 57.022 58.000 -0.139 0.000 0.945 24 F CB 1.415 40.348 39.000 -0.110 0.000 1.310 24 F HN -0.191 nan 8.300 nan 0.000 0.467 25 T N -2.447 112.131 114.554 0.040 0.000 3.113 25 T HA 0.128 4.478 4.350 -0.000 0.000 0.256 25 T C 1.832 176.502 174.700 -0.050 0.000 1.131 25 T CA 0.640 62.711 62.100 -0.049 0.000 1.074 25 T CB -0.455 68.403 68.868 -0.017 0.000 0.944 25 T HN 0.733 nan 8.240 nan 0.000 0.516 26 G N 2.475 111.267 108.800 -0.013 0.000 2.777 26 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 26 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 26 G C 1.706 176.555 174.900 -0.085 0.000 1.295 26 G CA 0.797 45.867 45.100 -0.049 0.000 0.800 26 G HN 0.478 nan 8.290 nan 0.000 0.637 27 R N 0.119 120.546 120.500 -0.122 0.000 2.103 27 R HA -0.084 4.256 4.340 -0.000 0.000 0.242 27 R C 2.948 179.161 176.300 -0.145 0.000 1.142 27 R CA 1.466 57.482 56.100 -0.141 0.000 0.960 27 R CB -0.291 29.903 30.300 -0.176 0.000 0.858 27 R HN 0.389 nan 8.270 nan 0.000 0.439 28 R N 0.424 120.811 120.500 -0.188 0.000 2.103 28 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 28 R C 2.376 178.641 176.300 -0.057 0.000 1.132 28 R CA 1.864 57.877 56.100 -0.144 0.000 0.925 28 R CB -0.686 29.500 30.300 -0.190 0.000 0.842 28 R HN 0.229 nan 8.270 nan 0.000 0.430 29 I N 0.961 121.500 120.570 -0.051 0.000 2.264 29 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 29 I C 2.739 178.843 176.117 -0.020 0.000 1.111 29 I CA 1.326 62.613 61.300 -0.021 0.000 1.382 29 I CB -0.526 37.468 38.000 -0.010 0.000 1.060 29 I HN 0.278 nan 8.210 nan 0.000 0.418 30 A N 1.099 123.894 122.820 -0.042 0.000 1.883 30 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 30 A C 2.297 179.842 177.584 -0.066 0.000 1.186 30 A CA 1.667 53.674 52.037 -0.049 0.000 0.624 30 A CB -0.766 18.195 19.000 -0.065 0.000 0.822 30 A HN 0.398 nan 8.150 nan 0.000 0.444 31 I N -0.571 119.953 120.570 -0.076 0.000 2.233 31 I HA -0.210 3.959 4.170 -0.000 0.000 0.243 31 I C 3.016 179.053 176.117 -0.132 0.000 1.093 31 I CA 0.896 62.138 61.300 -0.098 0.000 1.380 31 I CB -0.490 37.479 38.000 -0.052 0.000 1.067 31 I HN 0.355 nan 8.210 nan 0.000 0.413 32 A N 0.500 123.278 122.820 -0.070 0.000 1.892 32 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 32 A C 2.264 179.787 177.584 -0.102 0.000 1.188 32 A CA 1.915 53.890 52.037 -0.104 0.000 0.631 32 A CB -0.775 18.231 19.000 0.012 0.000 0.822 32 A HN 0.481 nan 8.150 nan 0.000 0.447 33 Q N -0.936 118.871 119.800 0.012 0.000 2.050 33 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 33 Q C 2.470 178.453 176.000 -0.028 0.000 0.980 33 Q CA 1.360 57.219 55.803 0.093 0.000 0.840 33 Q CB -0.417 28.381 28.738 0.100 0.000 0.898 33 Q HN 0.696 nan 8.270 nan 0.000 0.424 34 A N 0.313 123.070 122.820 -0.104 0.000 1.948 34 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 34 A C 2.300 179.740 177.584 -0.241 0.000 1.177 34 A CA 1.552 53.500 52.037 -0.150 0.000 0.636 34 A CB -0.738 18.163 19.000 -0.165 0.000 0.815 34 A HN 0.220 nan 8.150 nan 0.000 0.449 35 V N -1.369 118.313 119.914 -0.386 0.000 2.229 35 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 35 V C 2.273 178.065 176.094 -0.502 0.000 1.042 35 V CA 2.049 63.992 62.300 -0.594 0.000 1.000 35 V CB -1.008 30.178 31.823 -1.062 0.000 0.637 35 V HN 0.532 nan 8.190 nan 0.000 0.446 36 F N 0.734 120.438 119.950 -0.411 0.000 2.120 36 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 36 F C 2.429 177.781 175.800 -0.747 0.000 1.095 36 F CA 2.010 59.601 58.000 -0.681 0.000 1.249 36 F CB -0.710 37.955 39.000 -0.560 0.000 0.995 36 F HN 0.074 nan 8.300 nan 0.000 0.480 37 K N 0.181 120.479 120.400 -0.170 0.000 2.063 37 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 37 K C 2.140 178.702 176.600 -0.062 0.000 1.048 37 K CA 1.929 58.179 56.287 -0.061 0.000 0.928 37 K CB -0.387 32.106 32.500 -0.012 0.000 0.713 37 K HN 0.258 nan 8.250 nan 0.000 0.442 38 D N 0.308 120.636 120.400 -0.121 0.000 2.149 38 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 38 D C 2.054 178.321 176.300 -0.056 0.000 0.972 38 D CA 0.743 54.691 54.000 -0.087 0.000 0.835 38 D CB 0.148 40.870 40.800 -0.131 0.000 0.966 38 D HN 0.185 nan 8.370 nan 0.000 0.476 39 L N 0.503 121.652 121.223 -0.123 0.000 1.994 39 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 39 L C 2.125 179.093 176.870 0.163 0.000 1.071 39 L CA 1.655 56.484 54.840 -0.019 0.000 0.745 39 L CB -1.198 40.821 42.059 -0.068 0.000 0.892 39 L HN -0.088 nan 8.230 nan 0.000 0.431 40 F N 0.372 120.375 119.950 0.087 0.000 2.307 40 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 40 F C 2.522 178.344 175.800 0.037 0.000 1.076 40 F CA 0.655 58.690 58.000 0.059 0.000 1.383 40 F CB -1.829 37.182 39.000 0.018 0.000 1.055 40 F HN 0.277 nan 8.300 nan 0.000 0.526 41 A N 0.141 123.079 122.820 0.197 0.000 1.930 41 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 41 A C 1.904 179.543 177.584 0.091 0.000 1.176 41 A CA 1.468 53.573 52.037 0.113 0.000 0.632 41 A CB -0.734 18.305 19.000 0.065 0.000 0.819 41 A HN 0.348 nan 8.150 nan 0.000 0.445 42 N N -1.190 117.564 118.700 0.091 0.000 2.422 42 N HA 0.154 4.894 4.740 -0.000 0.000 0.181 42 N C -0.579 174.990 175.510 0.098 0.000 1.080 42 N CA 0.517 53.613 53.050 0.078 0.000 0.893 42 N CB 0.887 39.411 38.487 0.061 0.000 0.973 42 N HN 0.161 nan 8.380 nan 0.000 0.456 43 V N 2.260 122.256 119.914 0.136 0.000 2.454 43 V HA 0.193 4.313 4.120 -0.000 0.000 0.267 43 V C -1.571 174.610 176.094 0.145 0.000 0.993 43 V CA -1.255 61.132 62.300 0.144 0.000 0.836 43 V CB 1.736 33.668 31.823 0.181 0.000 1.055 43 V HN -0.007 nan 8.190 nan 0.000 0.452 44 P HA -0.236 nan 4.420 nan 0.000 0.212 44 P C 0.909 178.225 177.300 0.028 0.000 1.174 44 P CA 2.182 65.314 63.100 0.053 0.000 0.934 44 P CB 0.197 31.918 31.700 0.035 0.000 0.791 45 D N -0.360 120.059 120.400 0.033 0.000 2.403 45 D HA 0.016 4.655 4.640 -0.000 0.000 0.227 45 D C 1.799 178.117 176.300 0.030 0.000 0.995 45 D CA 0.889 54.898 54.000 0.014 0.000 0.928 45 D CB -0.808 40.004 40.800 0.020 0.000 0.887 45 D HN 0.255 nan 8.370 nan 0.000 0.529 46 A N 0.647 123.521 122.820 0.091 0.000 1.873 46 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 46 A C 2.311 179.966 177.584 0.118 0.000 1.186 46 A CA 1.275 53.436 52.037 0.205 0.000 0.616 46 A CB -0.880 18.369 19.000 0.416 0.000 0.823 46 A HN 0.208 nan 8.150 nan 0.000 0.442 47 V N 0.336 120.095 119.914 -0.258 0.000 2.439 47 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 47 V C 2.647 178.604 176.094 -0.229 0.000 1.074 47 V CA 1.821 63.726 62.300 -0.658 0.000 1.076 47 V CB -1.760 29.590 31.823 -0.789 0.000 0.664 47 V HN 0.610 nan 8.190 nan 0.000 0.461 48 G N -0.304 108.412 108.800 -0.140 0.000 2.535 48 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 48 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 48 G C 1.449 176.278 174.900 -0.119 0.000 1.122 48 G CA 0.579 45.613 45.100 -0.110 0.000 0.769 48 G HN 0.533 nan 8.290 nan 0.000 0.549 49 L N -1.031 120.103 121.223 -0.149 0.000 2.270 49 L HA 0.233 4.573 4.340 -0.000 0.000 0.210 49 L C 1.084 177.620 176.870 -0.558 0.000 1.104 49 L CA 0.222 54.840 54.840 -0.369 0.000 0.804 49 L CB -0.014 41.733 42.059 -0.520 0.000 0.937 49 L HN 0.109 nan 8.230 nan 0.000 0.450 50 F N -0.289 119.586 119.950 -0.125 0.000 2.898 50 F HA 0.272 4.799 4.527 -0.000 0.000 0.290 50 F C 1.879 177.577 175.800 -0.169 0.000 1.195 50 F CA -0.278 57.629 58.000 -0.155 0.000 1.387 50 F CB -0.673 38.233 39.000 -0.156 0.000 0.976 50 F HN -0.126 nan 8.300 nan 0.000 0.510 51 G N 0.548 109.310 108.800 -0.064 0.000 2.418 51 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 51 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 51 G C 1.922 176.799 174.900 -0.038 0.000 1.158 51 G CA 0.840 45.902 45.100 -0.063 0.000 0.771 51 G HN 0.458 nan 8.290 nan 0.000 0.545 52 A N 0.166 122.963 122.820 -0.039 0.000 2.076 52 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 52 A C 2.042 179.635 177.584 0.015 0.000 1.160 52 A CA 1.996 54.023 52.037 -0.016 0.000 0.653 52 A CB -0.395 18.591 19.000 -0.024 0.000 0.801 52 A HN 1.050 nan 8.150 nan 0.000 0.455 53 V N -4.886 115.046 119.914 0.031 0.000 2.915 53 V HA 0.371 4.491 4.120 -0.000 0.000 0.364 53 V C 0.079 176.246 176.094 0.122 0.000 1.354 53 V CA -0.375 61.981 62.300 0.093 0.000 1.213 53 V CB -0.989 30.882 31.823 0.079 0.000 1.268 53 V HN 0.393 nan 8.190 nan 0.000 0.557 54 K N 1.011 121.423 120.400 0.019 0.000 3.490 54 K HA -0.196 4.124 4.320 -0.000 0.000 0.273 54 K C 1.321 177.782 176.600 -0.231 0.000 0.916 54 K CA 0.595 56.849 56.287 -0.055 0.000 0.718 54 K CB -1.451 31.047 32.500 -0.004 0.000 1.477 54 K HN 0.873 nan 8.250 nan 0.000 0.452 55 G N 0.986 109.593 108.800 -0.322 0.000 2.708 55 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.210 55 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.210 55 G C 0.990 175.516 174.900 -0.622 0.000 1.141 55 G CA 0.787 45.446 45.100 -0.736 0.000 0.788 55 G HN 0.546 nan 8.290 nan 0.000 0.531 56 D N 0.991 121.166 120.400 -0.374 0.000 2.149 56 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 56 D C 0.775 176.953 176.300 -0.205 0.000 0.967 56 D CA 0.413 54.255 54.000 -0.264 0.000 0.848 56 D CB -0.129 40.566 40.800 -0.175 0.000 0.998 56 D HN 0.380 nan 8.370 nan 0.000 0.474 57 E N 1.982 122.078 120.200 -0.174 0.000 1.964 57 E HA 0.127 4.477 4.350 -0.000 0.000 0.264 57 E C 1.475 178.027 176.600 -0.081 0.000 1.120 57 E CA -0.274 56.072 56.400 -0.090 0.000 1.061 57 E CB 1.171 30.849 29.700 -0.037 0.000 1.190 57 E HN 0.069 nan 8.360 nan 0.000 0.459 58 V N -0.022 119.832 119.914 -0.100 0.000 2.828 58 V HA -0.268 3.852 4.120 -0.000 0.000 0.260 58 V C 1.202 177.448 176.094 0.254 0.000 1.101 58 V CA 1.667 64.001 62.300 0.056 0.000 1.123 58 V CB -0.431 31.458 31.823 0.111 0.000 0.704 58 V HN 0.379 nan 8.190 nan 0.000 0.493 59 N N 0.717 119.494 118.700 0.128 0.000 2.270 59 N HA 0.129 4.869 4.740 -0.000 0.000 0.198 59 N C 0.588 176.163 175.510 0.108 0.000 1.117 59 N CA 0.528 53.648 53.050 0.117 0.000 0.845 59 N CB 0.159 38.686 38.487 0.067 0.000 0.980 59 N HN 0.816 nan 8.380 nan 0.000 0.486 60 S N -1.196 114.578 115.700 0.123 0.000 2.585 60 S HA 0.149 4.619 4.470 -0.000 0.000 0.273 60 S C 1.018 175.696 174.600 0.131 0.000 1.339 60 S CA -0.545 57.717 58.200 0.104 0.000 1.028 60 S CB 0.960 64.212 63.200 0.087 0.000 0.906 60 S HN 0.247 nan 8.310 nan 0.000 0.528 61 N N 1.343 120.100 118.700 0.094 0.000 2.104 61 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 61 N C 1.366 176.943 175.510 0.111 0.000 1.024 61 N CA 1.511 54.614 53.050 0.088 0.000 0.853 61 N CB -0.239 38.286 38.487 0.064 0.000 1.008 61 N HN 0.677 nan 8.380 nan 0.000 0.424 62 E N 0.602 120.873 120.200 0.119 0.000 2.086 62 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 62 E C 1.538 178.265 176.600 0.211 0.000 1.012 62 E CA 1.077 57.561 56.400 0.139 0.000 0.812 62 E CB -0.300 29.471 29.700 0.118 0.000 0.743 62 E HN 0.334 nan 8.360 nan 0.000 0.453 63 F N 1.011 120.996 119.950 0.059 0.000 2.234 63 F HA 0.001 4.528 4.527 -0.000 0.000 0.296 63 F C 1.773 177.653 175.800 0.133 0.000 1.089 63 F CA 1.162 59.209 58.000 0.078 0.000 1.343 63 F CB 0.024 39.035 39.000 0.017 0.000 1.040 63 F HN -0.133 nan 8.300 nan 0.000 0.498 64 K N 0.091 120.560 120.400 0.115 0.000 2.009 64 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 64 K C 2.287 178.881 176.600 -0.009 0.000 1.049 64 K CA 1.492 57.792 56.287 0.022 0.000 0.929 64 K CB -0.688 31.850 32.500 0.063 0.000 0.714 64 K HN 0.291 nan 8.250 nan 0.000 0.440 65 A N 1.064 123.911 122.820 0.045 0.000 1.948 65 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 65 A C 1.968 179.580 177.584 0.047 0.000 1.177 65 A CA 2.170 54.239 52.037 0.053 0.000 0.636 65 A CB -0.867 18.181 19.000 0.079 0.000 0.815 65 A HN 0.463 nan 8.150 nan 0.000 0.449 66 H N -0.684 118.345 119.070 -0.069 0.000 2.270 66 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 66 H C 2.122 177.386 175.328 -0.106 0.000 1.077 66 H CA 2.200 58.192 56.048 -0.094 0.000 1.294 66 H CB -0.808 28.835 29.762 -0.198 0.000 1.371 66 H HN 0.427 nan 8.280 nan 0.000 0.491 67 C N 0.776 119.896 119.300 -0.300 0.000 2.376 67 C HA -0.192 4.268 4.460 -0.000 0.000 0.275 67 C C 2.920 177.877 174.990 -0.054 0.000 1.200 67 C CA 1.047 59.964 59.018 -0.168 0.000 1.756 67 C CB -1.107 26.550 27.740 -0.137 0.000 2.050 67 C HN 0.618 nan 8.230 nan 0.000 0.460 68 I N 0.828 121.380 120.570 -0.030 0.000 2.113 68 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 68 I C 2.672 178.828 176.117 0.065 0.000 1.064 68 I CA 1.869 63.187 61.300 0.031 0.000 1.320 68 I CB -1.258 36.758 38.000 0.027 0.000 1.028 68 I HN 0.466 nan 8.210 nan 0.000 0.406 69 R N 0.072 120.580 120.500 0.014 0.000 2.096 69 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 69 R C 2.322 178.650 176.300 0.046 0.000 1.127 69 R CA 1.225 57.346 56.100 0.035 0.000 0.968 69 R CB -0.347 29.965 30.300 0.020 0.000 0.861 69 R HN 0.262 nan 8.270 nan 0.000 0.440 70 V N 0.344 120.241 119.914 -0.028 0.000 2.244 70 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 70 V C 2.395 178.602 176.094 0.188 0.000 1.042 70 V CA 1.609 63.951 62.300 0.070 0.000 1.006 70 V CB -0.484 31.385 31.823 0.077 0.000 0.641 70 V HN 0.091 nan 8.190 nan 0.000 0.446 71 V N 1.044 121.109 119.914 0.251 0.000 2.324 71 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 71 V C 2.385 178.779 176.094 0.499 0.000 1.060 71 V CA 2.643 65.218 62.300 0.459 0.000 1.042 71 V CB -1.110 30.982 31.823 0.449 0.000 0.650 71 V HN 0.728 nan 8.190 nan 0.000 0.450 72 N N 0.766 119.690 118.700 0.373 0.000 2.058 72 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 72 N C 1.892 177.505 175.510 0.172 0.000 1.037 72 N CA 1.912 55.157 53.050 0.325 0.000 0.848 72 N CB -0.682 37.949 38.487 0.239 0.000 1.021 72 N HN 0.369 nan 8.380 nan 0.000 0.422 73 G N 0.608 109.487 108.800 0.132 0.000 2.476 73 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 73 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 73 G C 1.443 176.324 174.900 -0.031 0.000 1.164 73 G CA 1.103 46.241 45.100 0.064 0.000 0.768 73 G HN 0.385 nan 8.290 nan 0.000 0.560 74 L N 0.950 122.144 121.223 -0.049 0.000 2.083 74 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 74 L C 2.207 178.834 176.870 -0.406 0.000 1.083 74 L CA 2.590 57.261 54.840 -0.280 0.000 0.752 74 L CB -0.646 41.216 42.059 -0.328 0.000 0.899 74 L HN 0.311 nan 8.230 nan 0.000 0.433 75 D N -1.365 118.933 120.400 -0.170 0.000 2.097 75 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 75 D C 2.103 178.274 176.300 -0.215 0.000 0.989 75 D CA 1.525 55.427 54.000 -0.163 0.000 0.827 75 D CB 0.038 40.776 40.800 -0.104 0.000 0.966 75 D HN 0.384 nan 8.370 nan 0.000 0.456 76 S N -0.544 115.072 115.700 -0.139 0.000 2.368 76 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 76 S C 2.183 176.683 174.600 -0.166 0.000 1.044 76 S CA 1.886 60.012 58.200 -0.123 0.000 1.062 76 S CB -0.726 62.432 63.200 -0.071 0.000 0.931 76 S HN 0.550 nan 8.310 nan 0.000 0.440 77 S N 1.912 117.484 115.700 -0.213 0.000 2.345 77 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 77 S C 1.856 176.282 174.600 -0.290 0.000 1.031 77 S CA 1.134 59.184 58.200 -0.250 0.000 0.996 77 S CB -0.929 62.087 63.200 -0.306 0.000 0.882 77 S HN 0.462 nan 8.310 nan 0.000 0.445 78 I N 2.528 122.864 120.570 -0.391 0.000 2.118 78 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 78 I C 2.938 178.913 176.117 -0.238 0.000 1.070 78 I CA 1.564 62.629 61.300 -0.391 0.000 1.327 78 I CB -1.185 36.462 38.000 -0.588 0.000 1.034 78 I HN 0.528 nan 8.210 nan 0.000 0.405 79 G N 0.426 109.107 108.800 -0.198 0.000 2.422 79 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 79 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 79 G C 1.516 176.347 174.900 -0.115 0.000 1.140 79 G CA 0.232 45.256 45.100 -0.126 0.000 0.775 79 G HN 0.203 nan 8.290 nan 0.000 0.545 80 L N 0.487 121.630 121.223 -0.133 0.000 2.552 80 L HA 0.297 4.637 4.340 -0.000 0.000 0.227 80 L C 2.474 179.275 176.870 -0.115 0.000 1.146 80 L CA 0.440 55.212 54.840 -0.113 0.000 0.858 80 L CB -0.160 41.830 42.059 -0.115 0.000 0.969 80 L HN 0.154 nan 8.230 nan 0.000 0.451 81 L N -1.582 119.560 121.223 -0.135 0.000 2.261 81 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 81 L C 2.106 178.920 176.870 -0.093 0.000 1.114 81 L CA 0.866 55.629 54.840 -0.129 0.000 0.777 81 L CB -0.387 41.582 42.059 -0.150 0.000 0.910 81 L HN 0.222 nan 8.230 nan 0.000 0.440 82 S N -1.510 114.142 115.700 -0.079 0.000 2.561 82 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 82 S C 0.596 175.164 174.600 -0.055 0.000 0.977 82 S CA 0.485 58.649 58.200 -0.059 0.000 0.926 82 S CB -0.084 63.086 63.200 -0.049 0.000 0.769 82 S HN 0.327 nan 8.310 nan 0.000 0.533 83 D N 0.172 120.535 120.400 -0.063 0.000 2.552 83 D HA 0.308 4.948 4.640 -0.000 0.000 0.285 83 D C -2.316 173.946 176.300 -0.062 0.000 1.206 83 D CA -2.180 51.787 54.000 -0.056 0.000 0.826 83 D CB 0.891 41.660 40.800 -0.051 0.000 1.179 83 D HN -0.118 nan 8.370 nan 0.000 0.508 84 P HA -0.218 nan 4.420 nan 0.000 0.218 84 P C 1.311 178.574 177.300 -0.061 0.000 1.154 84 P CA 2.065 65.124 63.100 -0.068 0.000 0.872 84 P CB 0.302 31.965 31.700 -0.063 0.000 0.790 85 A N -1.127 121.663 122.820 -0.051 0.000 1.903 85 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 85 A C 2.256 179.812 177.584 -0.047 0.000 1.191 85 A CA 2.880 54.891 52.037 -0.044 0.000 0.638 85 A CB -1.880 17.097 19.000 -0.037 0.000 0.823 85 A HN 0.213 nan 8.150 nan 0.000 0.451 86 T N -0.388 114.136 114.554 -0.050 0.000 2.942 86 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 86 T C 1.798 176.461 174.700 -0.062 0.000 1.062 86 T CA 1.070 63.139 62.100 -0.052 0.000 1.139 86 T CB -0.275 68.561 68.868 -0.052 0.000 0.883 86 T HN 0.345 nan 8.240 nan 0.000 0.468 87 L N 2.129 123.308 121.223 -0.073 0.000 2.012 87 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 87 L C 1.831 178.652 176.870 -0.081 0.000 1.073 87 L CA 1.845 56.631 54.840 -0.089 0.000 0.748 87 L CB -1.001 40.994 42.059 -0.106 0.000 0.891 87 L HN 0.219 nan 8.230 nan 0.000 0.431 88 N N -0.874 117.783 118.700 -0.072 0.000 2.060 88 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 88 N C 1.691 177.172 175.510 -0.047 0.000 1.028 88 N CA 1.551 54.563 53.050 -0.064 0.000 0.861 88 N CB -0.097 38.358 38.487 -0.055 0.000 1.029 88 N HN 0.438 nan 8.380 nan 0.000 0.428 89 E N 0.734 120.911 120.200 -0.038 0.000 2.051 89 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 89 E C 2.025 178.621 176.600 -0.006 0.000 0.991 89 E CA 1.021 57.409 56.400 -0.020 0.000 0.799 89 E CB -0.384 29.300 29.700 -0.027 0.000 0.748 89 E HN 0.353 nan 8.360 nan 0.000 0.449 90 Q N 1.012 120.793 119.800 -0.031 0.000 2.061 90 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 90 Q C 2.270 178.273 176.000 0.005 0.000 0.984 90 Q CA 1.375 57.165 55.803 -0.022 0.000 0.846 90 Q CB -0.465 28.238 28.738 -0.059 0.000 0.902 90 Q HN 0.273 nan 8.270 nan 0.000 0.421 91 L N -0.114 121.083 121.223 -0.044 0.000 2.083 91 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 91 L C 2.581 179.426 176.870 -0.041 0.000 1.083 91 L CA 1.300 56.098 54.840 -0.070 0.000 0.752 91 L CB -0.715 41.272 42.059 -0.120 0.000 0.899 91 L HN 0.299 nan 8.230 nan 0.000 0.433 92 S N -0.872 114.818 115.700 -0.017 0.000 2.382 92 S HA -0.279 4.191 4.470 -0.000 0.000 0.228 92 S C 2.002 176.624 174.600 0.037 0.000 1.027 92 S CA 1.556 59.752 58.200 -0.006 0.000 0.991 92 S CB -0.224 62.977 63.200 0.002 0.000 0.823 92 S HN 0.563 nan 8.310 nan 0.000 0.469 93 H N 0.872 119.931 119.070 -0.019 0.000 2.293 93 H HA 0.096 4.652 4.556 -0.000 0.000 0.300 93 H C 1.995 177.346 175.328 0.038 0.000 1.082 93 H CA 2.101 58.154 56.048 0.009 0.000 1.308 93 H CB -0.423 29.344 29.762 0.008 0.000 1.375 93 H HN 0.336 nan 8.280 nan 0.000 0.495 94 L N -0.254 121.050 121.223 0.136 0.000 2.079 94 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 94 L C 2.812 179.729 176.870 0.078 0.000 1.081 94 L CA 0.997 55.907 54.840 0.117 0.000 0.752 94 L CB -0.691 41.395 42.059 0.046 0.000 0.896 94 L HN 0.450 nan 8.230 nan 0.000 0.433 95 A N -0.370 122.438 122.820 -0.021 0.000 1.865 95 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 95 A C 2.368 179.964 177.584 0.021 0.000 1.191 95 A CA 2.546 54.553 52.037 -0.049 0.000 0.623 95 A CB -1.047 17.904 19.000 -0.082 0.000 0.826 95 A HN 0.381 nan 8.150 nan 0.000 0.444 96 T N 0.259 114.800 114.554 -0.023 0.000 2.720 96 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 96 T C 1.992 176.681 174.700 -0.018 0.000 1.037 96 T CA 1.769 63.842 62.100 -0.045 0.000 1.144 96 T CB -0.349 68.446 68.868 -0.121 0.000 0.864 96 T HN 0.626 nan 8.240 nan 0.000 0.444 97 Q N -0.333 119.460 119.800 -0.011 0.000 2.297 97 Q HA -0.146 4.194 4.340 -0.000 0.000 0.208 97 Q C 1.893 177.933 176.000 0.067 0.000 0.981 97 Q CA 1.293 57.112 55.803 0.027 0.000 0.876 97 Q CB -0.146 28.640 28.738 0.080 0.000 0.921 97 Q HN 0.668 nan 8.270 nan 0.000 0.446 98 H N -0.161 118.937 119.070 0.046 0.000 2.553 98 H HA 0.088 4.644 4.556 -0.000 0.000 0.276 98 H C 1.484 176.847 175.328 0.058 0.000 0.979 98 H CA 0.570 56.678 56.048 0.099 0.000 1.268 98 H CB 0.397 30.275 29.762 0.193 0.000 1.450 98 H HN 0.079 nan 8.280 nan 0.000 0.527 99 K N 0.476 120.953 120.400 0.128 0.000 2.209 99 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 99 K C 2.011 178.632 176.600 0.035 0.000 1.048 99 K CA 1.005 57.330 56.287 0.063 0.000 0.940 99 K CB 0.097 32.612 32.500 0.026 0.000 0.729 99 K HN 0.188 nan 8.250 nan 0.000 0.451 100 A N 1.262 124.094 122.820 0.019 0.000 2.209 100 A HA -0.029 4.291 4.320 -0.000 0.000 0.212 100 A C 0.541 178.115 177.584 -0.016 0.000 1.158 100 A CA 0.508 52.542 52.037 -0.004 0.000 0.742 100 A CB 0.065 19.056 19.000 -0.016 0.000 0.790 100 A HN 0.014 nan 8.150 nan 0.000 0.472 101 R N 0.774 121.265 120.500 -0.016 0.000 2.288 101 R HA 0.384 4.724 4.340 -0.000 0.000 0.326 101 R C -0.819 175.468 176.300 -0.023 0.000 0.959 101 R CA -0.109 55.965 56.100 -0.044 0.000 0.834 101 R CB 0.983 31.224 30.300 -0.098 0.000 1.157 101 R HN 0.180 nan 8.270 nan 0.000 0.470 102 S N 0.680 116.364 115.700 -0.027 0.000 2.516 102 S HA 0.369 4.839 4.470 -0.000 0.000 0.282 102 S C 1.246 175.833 174.600 -0.022 0.000 1.286 102 S CA 0.966 59.158 58.200 -0.014 0.000 1.066 102 S CB 0.932 64.122 63.200 -0.016 0.000 0.884 102 S HN 0.875 nan 8.310 nan 0.000 0.491 103 G N 2.083 110.887 108.800 0.006 0.000 2.316 103 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.203 103 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.203 103 G C -0.003 174.928 174.900 0.052 0.000 0.999 103 G CA -0.399 44.707 45.100 0.010 0.000 0.649 103 G HN 0.679 nan 8.290 nan 0.000 0.489 104 V N 3.725 123.684 119.914 0.074 0.000 2.397 104 V HA 0.491 4.611 4.120 -0.000 0.000 0.262 104 V C 1.066 177.289 176.094 0.214 0.000 1.047 104 V CA 0.800 63.208 62.300 0.179 0.000 1.003 104 V CB 0.230 32.200 31.823 0.245 0.000 1.037 104 V HN 0.747 nan 8.190 nan 0.000 0.480 105 T N 1.291 115.983 114.554 0.231 0.000 2.943 105 T HA 0.377 4.727 4.350 -0.000 0.000 0.284 105 T C 0.965 175.831 174.700 0.277 0.000 1.015 105 T CA -0.786 61.434 62.100 0.200 0.000 1.042 105 T CB 1.854 70.812 68.868 0.150 0.000 1.055 105 T HN 0.503 nan 8.240 nan 0.000 0.500 106 K N 1.174 121.677 120.400 0.172 0.000 2.103 106 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 106 K C 2.232 178.968 176.600 0.226 0.000 1.048 106 K CA 1.696 58.068 56.287 0.141 0.000 0.930 106 K CB -0.988 31.540 32.500 0.047 0.000 0.716 106 K HN 0.823 nan 8.250 nan 0.000 0.444 107 G N -0.438 108.475 108.800 0.187 0.000 2.509 107 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 107 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 107 G C 1.363 176.395 174.900 0.220 0.000 1.124 107 G CA 0.607 45.815 45.100 0.179 0.000 0.776 107 G HN 0.471 nan 8.290 nan 0.000 0.547 108 G N 0.535 109.498 108.800 0.272 0.000 2.402 108 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.216 108 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.216 108 G C 1.492 176.539 174.900 0.244 0.000 1.162 108 G CA 0.474 45.726 45.100 0.252 0.000 0.777 108 G HN 0.317 nan 8.290 nan 0.000 0.539 109 F N 1.405 121.473 119.950 0.196 0.000 2.102 109 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 109 F C 3.106 179.030 175.800 0.206 0.000 1.105 109 F CA 1.423 59.551 58.000 0.212 0.000 1.239 109 F CB -0.730 38.360 39.000 0.150 0.000 0.991 109 F HN 0.195 nan 8.300 nan 0.000 0.474 110 S N -0.307 115.603 115.700 0.349 0.000 2.413 110 S HA -0.301 4.169 4.470 -0.000 0.000 0.237 110 S C 2.134 176.847 174.600 0.190 0.000 1.044 110 S CA 1.389 59.730 58.200 0.235 0.000 1.024 110 S CB -0.522 62.784 63.200 0.176 0.000 0.829 110 S HN 0.355 nan 8.310 nan 0.000 0.475 111 A N 1.089 124.018 122.820 0.182 0.000 1.843 111 A HA 0.184 4.504 4.320 -0.000 0.000 0.213 111 A C 2.164 179.822 177.584 0.123 0.000 1.202 111 A CA 1.051 53.171 52.037 0.138 0.000 0.607 111 A CB -0.980 18.104 19.000 0.140 0.000 0.847 111 A HN 0.589 nan 8.150 nan 0.000 0.445 112 I N -0.133 120.520 120.570 0.139 0.000 2.315 112 I HA -0.324 3.846 4.170 -0.000 0.000 0.251 112 I C 2.583 178.813 176.117 0.188 0.000 1.125 112 I CA 1.258 62.633 61.300 0.126 0.000 1.392 112 I CB -0.072 38.007 38.000 0.132 0.000 1.065 112 I HN 0.369 nan 8.210 nan 0.000 0.424 113 A N -0.101 122.829 122.820 0.184 0.000 1.877 113 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 113 A C 2.176 179.751 177.584 -0.015 0.000 1.186 113 A CA 1.722 53.749 52.037 -0.017 0.000 0.620 113 A CB -0.646 18.431 19.000 0.128 0.000 0.822 113 A HN 0.573 nan 8.150 nan 0.000 0.443 114 Q N -0.236 119.593 119.800 0.048 0.000 2.096 114 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 114 Q C 2.510 178.509 176.000 -0.001 0.000 0.982 114 Q CA 1.768 57.592 55.803 0.035 0.000 0.850 114 Q CB -0.251 28.514 28.738 0.045 0.000 0.901 114 Q HN 0.668 nan 8.270 nan 0.000 0.422 115 S N 0.595 116.284 115.700 -0.019 0.000 2.359 115 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 115 S C 1.605 176.109 174.600 -0.159 0.000 1.038 115 S CA 1.376 59.511 58.200 -0.108 0.000 1.051 115 S CB -0.540 62.558 63.200 -0.170 0.000 0.944 115 S HN 0.280 nan 8.310 nan 0.000 0.433 116 F N 1.504 121.334 119.950 -0.200 0.000 2.087 116 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 116 F C 2.172 177.775 175.800 -0.328 0.000 1.100 116 F CA 1.225 59.083 58.000 -0.237 0.000 1.226 116 F CB -0.485 38.395 39.000 -0.200 0.000 0.983 116 F HN 0.133 nan 8.300 nan 0.000 0.479 117 L N -0.716 120.482 121.223 -0.041 0.000 2.187 117 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 117 L C 2.473 179.263 176.870 -0.133 0.000 1.100 117 L CA 1.290 56.087 54.840 -0.071 0.000 0.765 117 L CB -0.353 41.742 42.059 0.060 0.000 0.904 117 L HN 0.103 nan 8.230 nan 0.000 0.437 118 R N -1.503 118.915 120.500 -0.137 0.000 2.127 118 R HA -0.041 4.299 4.340 -0.000 0.000 0.217 118 R C 2.056 178.228 176.300 -0.213 0.000 1.074 118 R CA 0.734 56.750 56.100 -0.140 0.000 0.991 118 R CB 0.105 30.343 30.300 -0.105 0.000 0.895 118 R HN 0.201 nan 8.270 nan 0.000 0.450 119 V N 0.657 120.405 119.914 -0.275 0.000 2.300 119 V HA -0.190 3.930 4.120 -0.000 0.000 0.241 119 V C 2.357 178.215 176.094 -0.394 0.000 1.034 119 V CA 1.149 63.266 62.300 -0.305 0.000 1.021 119 V CB -0.359 31.262 31.823 -0.336 0.000 0.662 119 V HN 0.177 nan 8.190 nan 0.000 0.458 120 M N 0.609 119.877 119.600 -0.553 0.000 2.204 120 M HA -0.173 4.307 4.480 -0.000 0.000 0.255 120 M C 0.277 176.064 176.300 -0.856 0.000 1.073 120 M CA 2.389 57.205 55.300 -0.808 0.000 1.084 120 M CB -2.705 29.029 32.600 -1.444 0.000 1.289 120 M HN 0.286 nan 8.290 nan 0.000 0.419 121 P HA -0.185 nan 4.420 nan 0.000 0.220 121 P C 1.230 178.375 177.300 -0.260 0.000 1.144 121 P CA 1.487 64.277 63.100 -0.516 0.000 0.800 121 P CB -0.343 31.205 31.700 -0.254 0.000 0.772 122 Q N -0.857 118.787 119.800 -0.260 0.000 2.137 122 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 122 Q C 2.240 178.153 176.000 -0.146 0.000 0.960 122 Q CA 0.842 56.546 55.803 -0.166 0.000 0.847 122 Q CB -0.282 28.363 28.738 -0.155 0.000 0.915 122 Q HN 0.157 nan 8.270 nan 0.000 0.448 123 V N -0.053 119.753 119.914 -0.181 0.000 2.922 123 V HA 0.270 4.390 4.120 -0.000 0.000 0.242 123 V C 0.559 176.583 176.094 -0.116 0.000 1.094 123 V CA 0.467 62.684 62.300 -0.139 0.000 1.106 123 V CB 0.318 32.056 31.823 -0.143 0.000 0.799 123 V HN 0.237 nan 8.190 nan 0.000 0.474 124 A N 0.132 122.861 122.820 -0.151 0.000 2.425 124 A HA 0.491 4.811 4.320 -0.000 0.000 0.242 124 A C 1.228 178.808 177.584 -0.007 0.000 1.077 124 A CA 0.697 52.697 52.037 -0.063 0.000 0.781 124 A CB 0.468 19.433 19.000 -0.059 0.000 1.020 124 A HN 0.476 nan 8.150 nan 0.000 0.494 125 S N -0.391 115.335 115.700 0.045 0.000 2.163 125 S HA -0.025 4.445 4.470 -0.000 0.000 0.151 125 S C 0.665 175.320 174.600 0.092 0.000 1.382 125 S CA 0.342 58.572 58.200 0.051 0.000 2.383 125 S CB -0.354 62.875 63.200 0.049 0.000 0.325 125 S HN 0.793 nan 8.310 nan 0.000 0.349 126 C N 3.190 122.547 119.300 0.095 0.000 2.551 126 C HA 0.328 4.788 4.460 -0.000 0.000 0.378 126 C C 0.148 175.234 174.990 0.161 0.000 1.101 126 C CA -0.685 58.396 59.018 0.104 0.000 1.360 126 C CB -2.585 25.196 27.740 0.068 0.000 1.895 126 C HN 0.465 nan 8.230 nan 0.000 0.540 127 F N 3.969 123.924 119.950 0.008 0.000 2.429 127 F HA 0.289 4.816 4.527 -0.000 0.000 0.348 127 F C 0.518 176.335 175.800 0.028 0.000 1.109 127 F CA 0.006 58.011 58.000 0.008 0.000 1.232 127 F CB 0.444 39.414 39.000 -0.049 0.000 1.157 127 F HN 0.480 nan 8.300 nan 0.000 0.564 128 N N 7.809 126.094 118.700 -0.691 0.000 2.706 128 N HA 0.283 5.023 4.740 -0.000 0.000 0.240 128 N C -2.012 173.000 175.510 -0.831 0.000 1.039 128 N CA -2.550 50.191 53.050 -0.515 0.000 0.888 128 N CB 1.075 39.430 38.487 -0.220 0.000 1.128 128 N HN 0.272 nan 8.380 nan 0.000 0.512 129 P HA -0.161 nan 4.420 nan 0.000 0.214 129 P C 0.492 177.749 177.300 -0.073 0.000 1.163 129 P CA 1.269 64.152 63.100 -0.361 0.000 0.889 129 P CB 0.603 32.293 31.700 -0.018 0.000 0.790 130 D N 0.280 120.644 120.400 -0.059 0.000 2.108 130 D HA -0.153 4.487 4.640 -0.000 0.000 0.190 130 D C 2.286 178.595 176.300 0.015 0.000 0.995 130 D CA 1.955 55.955 54.000 0.000 0.000 0.834 130 D CB -1.109 39.684 40.800 -0.012 0.000 0.967 130 D HN 0.125 nan 8.370 nan 0.000 0.446 131 A N 1.473 124.283 122.820 -0.017 0.000 1.873 131 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 131 A C 2.186 179.794 177.584 0.040 0.000 1.193 131 A CA 1.836 53.872 52.037 -0.002 0.000 0.629 131 A CB -1.386 17.606 19.000 -0.014 0.000 0.826 131 A HN 0.534 nan 8.150 nan 0.000 0.447 132 W N 1.034 122.260 121.300 -0.122 0.000 2.317 132 W HA -0.222 4.438 4.660 -0.000 0.000 0.318 132 W C 2.378 178.935 176.519 0.064 0.000 1.227 132 W CA 2.416 59.751 57.345 -0.016 0.000 1.269 132 W CB -0.896 28.555 29.460 -0.015 0.000 1.155 132 W HN 0.389 nan 8.180 nan 0.000 0.484 133 S N 0.567 116.433 115.700 0.277 0.000 2.359 133 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 133 S C 2.057 176.686 174.600 0.048 0.000 1.038 133 S CA 2.034 60.349 58.200 0.192 0.000 1.051 133 S CB -0.448 62.867 63.200 0.190 0.000 0.944 133 S HN 0.305 nan 8.310 nan 0.000 0.433 134 R N -0.285 120.227 120.500 0.019 0.000 2.133 134 R HA -0.174 4.166 4.340 -0.000 0.000 0.245 134 R C 2.586 178.841 176.300 -0.075 0.000 1.137 134 R CA 2.042 58.130 56.100 -0.020 0.000 0.947 134 R CB -1.048 29.237 30.300 -0.024 0.000 0.865 134 R HN 0.483 nan 8.270 nan 0.000 0.437 135 c N -0.624 117.896 118.600 -0.133 0.000 2.450 135 c HA -0.033 4.537 4.570 -0.000 0.000 0.279 135 c C 2.335 176.232 174.090 -0.322 0.000 1.335 135 c CA -0.181 56.017 56.329 -0.218 0.000 1.749 135 c CB -1.013 41.355 42.510 -0.237 0.000 1.963 135 c HN 0.432 nan 8.230 nan 0.000 0.501 136 F N 2.745 122.374 119.950 -0.535 0.000 2.102 136 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 136 F C 2.243 177.857 175.800 -0.310 0.000 1.105 136 F CA 1.736 59.380 58.000 -0.593 0.000 1.239 136 F CB -0.430 38.165 39.000 -0.675 0.000 0.991 136 F HN 0.219 nan 8.300 nan 0.000 0.474 137 N N 0.467 119.178 118.700 0.018 0.000 2.223 137 N HA -0.206 4.534 4.740 -0.000 0.000 0.185 137 N C 1.914 177.353 175.510 -0.118 0.000 1.016 137 N CA 1.150 54.205 53.050 0.009 0.000 0.863 137 N CB -0.460 38.059 38.487 0.053 0.000 0.983 137 N HN 0.241 nan 8.380 nan 0.000 0.429 138 R N 1.787 122.189 120.500 -0.164 0.000 2.081 138 R HA 0.073 4.413 4.340 -0.000 0.000 0.235 138 R C 2.038 178.198 176.300 -0.234 0.000 1.131 138 R CA 1.051 57.046 56.100 -0.174 0.000 0.960 138 R CB -0.800 29.398 30.300 -0.170 0.000 0.856 138 R HN 0.213 nan 8.270 nan 0.000 0.436 139 I N 0.030 120.394 120.570 -0.343 0.000 2.252 139 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 139 I C 1.947 177.837 176.117 -0.377 0.000 1.102 139 I CA 1.678 62.736 61.300 -0.403 0.000 1.385 139 I CB -0.571 37.070 38.000 -0.599 0.000 1.064 139 I HN 0.247 nan 8.210 nan 0.000 0.414 140 T N 0.353 114.678 114.554 -0.382 0.000 2.622 140 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 140 T C 1.926 176.461 174.700 -0.275 0.000 1.047 140 T CA 2.324 64.265 62.100 -0.265 0.000 1.159 140 T CB -0.380 68.450 68.868 -0.064 0.000 0.863 140 T HN 0.349 nan 8.240 nan 0.000 0.422 141 T N 0.956 115.393 114.554 -0.196 0.000 2.653 141 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 141 T C 2.009 176.591 174.700 -0.195 0.000 1.037 141 T CA 1.706 63.705 62.100 -0.169 0.000 1.159 141 T CB -0.969 67.825 68.868 -0.123 0.000 0.859 141 T HN 0.554 nan 8.240 nan 0.000 0.449 142 G N 0.604 109.283 108.800 -0.201 0.000 2.404 142 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 142 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 142 G C 1.566 176.334 174.900 -0.219 0.000 1.174 142 G CA 0.658 45.648 45.100 -0.182 0.000 0.780 142 G HN 0.437 nan 8.290 nan 0.000 0.537 143 M N 0.279 119.704 119.600 -0.291 0.000 2.202 143 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 143 M C 1.621 177.636 176.300 -0.475 0.000 1.063 143 M CA 1.119 56.202 55.300 -0.363 0.000 1.097 143 M CB -0.051 32.297 32.600 -0.421 0.000 1.382 143 M HN 0.199 nan 8.290 nan 0.000 0.413 144 T N 1.051 115.286 114.554 -0.532 0.000 3.400 144 T HA 0.134 4.484 4.350 -0.000 0.000 0.362 144 T C 0.801 175.352 174.700 -0.249 0.000 1.823 144 T CA -0.334 61.475 62.100 -0.485 0.000 1.374 144 T CB 0.146 68.625 68.868 -0.648 0.000 1.130 144 T HN 0.174 nan 8.240 nan 0.000 0.744 145 E N 2.510 122.605 120.200 -0.176 0.000 2.024 145 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 145 E C -0.490 176.064 176.600 -0.077 0.000 0.974 145 E CA 0.859 57.192 56.400 -0.111 0.000 0.810 145 E CB -0.321 29.326 29.700 -0.088 0.000 0.775 145 E HN 0.566 nan 8.360 nan 0.000 0.453 146 P HA 0.150 nan 4.420 nan 0.000 0.259 146 P C 0.558 177.846 177.300 -0.021 0.000 1.233 146 P CA 0.087 63.166 63.100 -0.034 0.000 0.827 146 P CB 0.417 32.103 31.700 -0.023 0.000 1.154 147 L N 0.964 122.171 121.223 -0.027 0.000 2.573 147 L HA -0.053 4.287 4.340 -0.000 0.000 0.290 147 L C -0.927 175.951 176.870 0.014 0.000 1.247 147 L CA -0.940 53.904 54.840 0.007 0.000 0.876 147 L CB -0.742 41.322 42.059 0.009 0.000 1.123 147 L HN -0.067 nan 8.230 nan 0.000 0.505 148 P HA -0.069 nan 4.420 nan 0.000 0.209 148 P C -0.433 176.890 177.300 0.039 0.000 1.053 148 P CA 1.039 64.159 63.100 0.034 0.000 0.855 148 P CB 0.244 31.969 31.700 0.043 0.000 0.566 149 A N 0.000 122.854 122.820 0.056 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 149 A CA 0.000 52.074 52.037 0.062 0.000 0.836 149 A CB 0.000 19.026 19.000 0.044 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486