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 1xzu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVGPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 3.522 124.765 121.223 0.033 0.000 2.319 2 L HA 0.616 4.955 4.340 -0.002 0.000 0.280 2 L C 1.261 178.146 176.870 0.026 0.000 1.099 2 L CA -0.478 54.388 54.840 0.044 0.000 0.828 2 L CB 1.327 43.431 42.059 0.076 0.000 1.150 2 L HN 1.111 nan 8.230 nan 0.000 0.442 3 S N 3.365 119.076 115.700 0.019 0.000 2.645 3 S HA 0.345 4.814 4.470 -0.002 0.000 0.266 3 S C -1.865 172.739 174.600 0.007 0.000 1.258 3 S CA -1.170 57.036 58.200 0.009 0.000 0.990 3 S CB 1.236 64.439 63.200 0.005 0.000 0.967 3 S HN 0.387 nan 8.310 nan 0.000 0.556 4 P HA -0.026 nan 4.420 nan 0.000 0.216 4 P C 1.562 178.860 177.300 -0.005 0.000 1.150 4 P CA 1.897 64.996 63.100 -0.001 0.000 0.837 4 P CB -0.297 31.402 31.700 -0.002 0.000 0.786 5 A N 0.186 123.004 122.820 -0.004 0.000 1.865 5 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 5 A C 2.086 179.665 177.584 -0.009 0.000 1.191 5 A CA 2.191 54.223 52.037 -0.007 0.000 0.623 5 A CB -1.561 17.435 19.000 -0.007 0.000 0.826 5 A HN 0.090 nan 8.150 nan 0.000 0.444 6 D N -0.052 120.346 120.400 -0.003 0.000 2.133 6 D HA -0.179 4.460 4.640 -0.002 0.000 0.192 6 D C 1.940 178.228 176.300 -0.020 0.000 1.001 6 D CA 1.756 55.757 54.000 0.001 0.000 0.844 6 D CB -0.339 40.476 40.800 0.024 0.000 0.944 6 D HN 0.560 nan 8.370 nan 0.000 0.447 7 K N 0.026 120.416 120.400 -0.018 0.000 2.057 7 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 7 K C 2.214 178.784 176.600 -0.050 0.000 1.049 7 K CA 1.235 57.497 56.287 -0.041 0.000 0.931 7 K CB -0.292 32.195 32.500 -0.022 0.000 0.714 7 K HN 0.079 nan 8.250 nan 0.000 0.440 8 T N 1.337 115.874 114.554 -0.029 0.000 2.821 8 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 8 T C 1.530 176.216 174.700 -0.024 0.000 1.046 8 T CA 1.468 63.554 62.100 -0.024 0.000 1.139 8 T CB -0.338 68.522 68.868 -0.014 0.000 0.871 8 T HN 0.349 nan 8.240 nan 0.000 0.454 9 N N 0.545 119.230 118.700 -0.025 0.000 2.084 9 N HA -0.088 4.651 4.740 -0.002 0.000 0.190 9 N C 1.874 177.370 175.510 -0.023 0.000 1.030 9 N CA 0.975 54.014 53.050 -0.018 0.000 0.849 9 N CB -0.252 38.225 38.487 -0.016 0.000 1.012 9 N HN 0.108 nan 8.380 nan 0.000 0.423 10 V N 1.891 121.758 119.914 -0.078 0.000 2.343 10 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 10 V C 2.070 178.106 176.094 -0.097 0.000 1.051 10 V CA 1.584 63.785 62.300 -0.166 0.000 1.036 10 V CB -0.383 31.171 31.823 -0.448 0.000 0.654 10 V HN 0.296 nan 8.190 nan 0.000 0.451 11 K N 0.158 120.511 120.400 -0.080 0.000 2.097 11 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 11 K C 2.284 178.908 176.600 0.040 0.000 1.050 11 K CA 1.375 57.654 56.287 -0.014 0.000 0.938 11 K CB -0.331 32.151 32.500 -0.032 0.000 0.718 11 K HN 0.482 nan 8.250 nan 0.000 0.442 12 A N 1.822 124.656 122.820 0.023 0.000 1.841 12 A HA -0.053 4.265 4.320 -0.002 0.000 0.214 12 A C 2.447 180.064 177.584 0.054 0.000 1.195 12 A CA 1.734 53.789 52.037 0.031 0.000 0.611 12 A CB -0.721 18.290 19.000 0.017 0.000 0.835 12 A HN 0.292 nan 8.150 nan 0.000 0.443 13 A N -1.595 121.270 122.820 0.074 0.000 1.877 13 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 13 A C 2.156 179.811 177.584 0.118 0.000 1.186 13 A CA 1.402 53.502 52.037 0.106 0.000 0.620 13 A CB -0.967 18.120 19.000 0.145 0.000 0.822 13 A HN 0.821 nan 8.150 nan 0.000 0.443 14 W N 0.889 122.181 121.300 -0.013 0.000 2.374 14 W HA -0.133 4.526 4.660 -0.001 0.000 0.288 14 W C 2.073 178.591 176.519 -0.001 0.000 1.218 14 W CA 1.458 58.798 57.345 -0.008 0.000 1.245 14 W CB -0.455 28.967 29.460 -0.063 0.000 1.126 14 W HN 0.399 nan 8.180 nan 0.000 0.545 15 G N 1.053 109.909 108.800 0.093 0.000 2.476 15 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 15 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 15 G C 1.617 176.489 174.900 -0.047 0.000 1.164 15 G CA 0.935 46.052 45.100 0.030 0.000 0.768 15 G HN 0.072 nan 8.290 nan 0.000 0.560 16 K N 0.274 120.647 120.400 -0.045 0.000 2.148 16 K HA 0.041 4.360 4.320 -0.002 0.000 0.204 16 K C 2.636 179.176 176.600 -0.100 0.000 1.050 16 K CA 0.515 56.776 56.287 -0.045 0.000 0.942 16 K CB -0.691 31.807 32.500 -0.003 0.000 0.724 16 K HN 0.288 nan 8.250 nan 0.000 0.446 17 V N 0.806 120.580 119.914 -0.233 0.000 2.282 17 V HA -0.246 3.873 4.120 -0.002 0.000 0.249 17 V C 1.889 177.762 176.094 -0.367 0.000 1.057 17 V CA 1.931 63.988 62.300 -0.405 0.000 1.032 17 V CB -1.262 29.992 31.823 -0.948 0.000 0.645 17 V HN 0.604 nan 8.190 nan 0.000 0.447 18 G N 0.124 108.729 108.800 -0.325 0.000 2.672 18 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.324 18 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.324 18 G C 1.073 175.823 174.900 -0.250 0.000 1.286 18 G CA 0.836 45.816 45.100 -0.200 0.000 1.004 18 G HN 1.281 nan 8.290 nan 0.000 0.548 19 A N -0.776 121.897 122.820 -0.244 0.000 2.239 19 A HA 0.211 4.530 4.320 -0.002 0.000 0.209 19 A C 1.686 178.933 177.584 -0.562 0.000 1.171 19 A CA 1.829 53.658 52.037 -0.346 0.000 0.768 19 A CB -0.460 18.335 19.000 -0.341 0.000 0.790 19 A HN 0.706 nan 8.150 nan 0.000 0.478 20 H N -1.444 117.322 119.070 -0.506 0.000 2.592 20 H HA 0.241 4.796 4.556 -0.002 0.000 0.265 20 H C 2.370 177.147 175.328 -0.919 0.000 0.955 20 H CA 0.621 56.186 56.048 -0.804 0.000 1.175 20 H CB 0.027 29.018 29.762 -1.285 0.000 1.433 20 H HN 0.539 nan 8.280 nan 0.000 0.537 21 A N 1.440 123.904 122.820 -0.592 0.000 1.915 21 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 21 A C 2.719 180.205 177.584 -0.164 0.000 1.198 21 A CA 2.064 53.872 52.037 -0.382 0.000 0.647 21 A CB -1.329 17.567 19.000 -0.173 0.000 0.825 21 A HN 0.474 nan 8.150 nan 0.000 0.456 22 G N -0.136 108.574 108.800 -0.149 0.000 2.514 22 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.217 22 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.217 22 G C 1.491 176.361 174.900 -0.050 0.000 1.198 22 G CA 1.371 46.430 45.100 -0.070 0.000 0.780 22 G HN 0.832 nan 8.290 nan 0.000 0.565 23 E N -0.388 119.756 120.200 -0.094 0.000 2.153 23 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 23 E C 2.097 178.764 176.600 0.112 0.000 0.988 23 E CA 0.849 57.250 56.400 0.002 0.000 0.811 23 E CB -0.549 29.164 29.700 0.022 0.000 0.746 23 E HN 0.745 nan 8.360 nan 0.000 0.466 24 Y N 0.512 120.737 120.300 -0.126 0.000 2.314 24 Y HA -0.004 4.545 4.550 -0.002 0.000 0.293 24 Y C 2.712 178.580 175.900 -0.053 0.000 1.129 24 Y CA 0.089 58.094 58.100 -0.158 0.000 1.201 24 Y CB -0.118 38.185 38.460 -0.261 0.000 0.999 24 Y HN 0.227 nan 8.280 nan 0.000 0.541 25 G N 0.351 109.229 108.800 0.131 0.000 2.421 25 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 25 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 25 G C 1.864 176.793 174.900 0.049 0.000 1.171 25 G CA 0.939 46.098 45.100 0.097 0.000 0.775 25 G HN 0.425 nan 8.290 nan 0.000 0.543 26 A N 0.691 123.539 122.820 0.048 0.000 1.883 26 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 26 A C 2.158 179.757 177.584 0.024 0.000 1.186 26 A CA 2.107 54.168 52.037 0.039 0.000 0.624 26 A CB -0.551 18.470 19.000 0.035 0.000 0.822 26 A HN 0.471 nan 8.150 nan 0.000 0.444 27 E N -0.338 119.887 120.200 0.041 0.000 2.077 27 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 27 E C 2.160 178.756 176.600 -0.006 0.000 0.989 27 E CA 1.014 57.434 56.400 0.033 0.000 0.800 27 E CB -0.236 29.504 29.700 0.067 0.000 0.746 27 E HN 0.560 nan 8.360 nan 0.000 0.452 28 A N 0.878 123.693 122.820 -0.009 0.000 1.933 28 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 28 A C 2.165 179.677 177.584 -0.121 0.000 1.175 28 A CA 0.954 52.966 52.037 -0.040 0.000 0.628 28 A CB -0.534 18.465 19.000 -0.002 0.000 0.814 28 A HN 0.264 nan 8.150 nan 0.000 0.444 29 L N -1.077 120.047 121.223 -0.165 0.000 1.994 29 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 29 L C 2.656 179.233 176.870 -0.489 0.000 1.071 29 L CA 1.911 56.493 54.840 -0.430 0.000 0.745 29 L CB -0.615 41.269 42.059 -0.292 0.000 0.892 29 L HN 0.526 nan 8.230 nan 0.000 0.431 30 E N 0.323 120.439 120.200 -0.140 0.000 2.058 30 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 30 E C 2.366 178.964 176.600 -0.004 0.000 0.997 30 E CA 1.335 57.748 56.400 0.022 0.000 0.801 30 E CB 0.096 29.835 29.700 0.067 0.000 0.746 30 E HN 0.318 nan 8.360 nan 0.000 0.450 31 R N -0.056 120.418 120.500 -0.043 0.000 2.091 31 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 31 R C 2.552 178.834 176.300 -0.029 0.000 1.136 31 R CA 1.685 57.766 56.100 -0.032 0.000 0.959 31 R CB -0.419 29.856 30.300 -0.041 0.000 0.856 31 R HN 0.350 nan 8.270 nan 0.000 0.437 32 M N 0.220 119.780 119.600 -0.066 0.000 2.117 32 M HA -0.160 4.318 4.480 -0.002 0.000 0.262 32 M C 1.385 177.736 176.300 0.084 0.000 1.065 32 M CA 1.731 57.053 55.300 0.035 0.000 1.114 32 M CB -0.007 32.508 32.600 -0.142 0.000 1.361 32 M HN 0.010 nan 8.290 nan 0.000 0.408 33 F N 0.666 120.662 119.950 0.077 0.000 2.134 33 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 33 F C 2.138 177.959 175.800 0.036 0.000 1.097 33 F CA 1.188 59.221 58.000 0.054 0.000 1.264 33 F CB -1.144 37.863 39.000 0.011 0.000 1.001 33 F HN 0.143 nan 8.300 nan 0.000 0.479 34 L N -1.179 120.145 121.223 0.169 0.000 2.072 34 L HA -0.159 4.180 4.340 -0.002 0.000 0.205 34 L C 2.315 179.159 176.870 -0.042 0.000 1.079 34 L CA 1.429 56.306 54.840 0.061 0.000 0.752 34 L CB -0.790 41.290 42.059 0.035 0.000 0.906 34 L HN 0.070 nan 8.230 nan 0.000 0.436 35 S N -0.993 114.606 115.700 -0.168 0.000 2.425 35 S HA 0.064 4.533 4.470 -0.002 0.000 0.225 35 S C 0.453 174.688 174.600 -0.609 0.000 1.024 35 S CA 0.609 58.516 58.200 -0.489 0.000 0.951 35 S CB 0.071 62.780 63.200 -0.818 0.000 0.796 35 S HN 0.221 nan 8.310 nan 0.000 0.498 36 F N 0.718 120.726 119.950 0.098 0.000 2.660 36 F HA 0.389 4.915 4.527 -0.001 0.000 0.352 36 F C -2.429 173.461 175.800 0.150 0.000 1.257 36 F CA -2.091 55.971 58.000 0.104 0.000 1.200 36 F CB 1.262 40.317 39.000 0.091 0.000 1.473 36 F HN -0.061 nan 8.300 nan 0.000 0.561 37 P HA -0.189 nan 4.420 nan 0.000 0.221 37 P C 1.902 179.331 177.300 0.214 0.000 1.145 37 P CA 1.643 64.867 63.100 0.206 0.000 0.795 37 P CB -0.029 31.743 31.700 0.121 0.000 0.775 38 T N -3.554 111.132 114.554 0.220 0.000 2.929 38 T HA -0.157 4.192 4.350 -0.002 0.000 0.271 38 T C 1.666 176.519 174.700 0.255 0.000 1.085 38 T CA 1.884 64.098 62.100 0.189 0.000 1.125 38 T CB -1.690 67.276 68.868 0.162 0.000 0.874 38 T HN 0.226 nan 8.240 nan 0.000 0.494 39 T N -0.475 114.293 114.554 0.356 0.000 3.035 39 T HA 0.102 4.451 4.350 -0.002 0.000 0.268 39 T C 1.776 176.839 174.700 0.606 0.000 1.109 39 T CA 0.496 62.894 62.100 0.497 0.000 1.119 39 T CB -0.411 68.723 68.868 0.442 0.000 0.900 39 T HN 0.466 nan 8.240 nan 0.000 0.503 40 K N 1.375 122.011 120.400 0.394 0.000 2.362 40 K HA -0.046 4.273 4.320 -0.002 0.000 0.200 40 K C 2.594 179.269 176.600 0.125 0.000 1.046 40 K CA 1.472 57.864 56.287 0.175 0.000 0.952 40 K CB -0.442 32.040 32.500 -0.030 0.000 0.753 40 K HN 0.672 nan 8.250 nan 0.000 0.466 41 T N -1.622 112.965 114.554 0.056 0.000 2.977 41 T HA -0.169 4.180 4.350 -0.002 0.000 0.271 41 T C 1.476 176.000 174.700 -0.294 0.000 1.105 41 T CA 0.981 62.989 62.100 -0.152 0.000 1.116 41 T CB -0.313 68.403 68.868 -0.254 0.000 0.878 41 T HN 0.205 nan 8.240 nan 0.000 0.509 42 Y N -0.134 120.142 120.300 -0.039 0.000 2.500 42 Y HA 0.419 4.968 4.550 -0.001 0.000 0.270 42 Y C 0.537 176.102 175.900 -0.559 0.000 1.134 42 Y CA -0.737 57.173 58.100 -0.317 0.000 1.293 42 Y CB 0.188 38.380 38.460 -0.446 0.000 1.063 42 Y HN 0.255 nan 8.280 nan 0.000 0.534 43 F N 0.179 120.104 119.950 -0.041 0.000 2.761 43 F HA 0.347 4.873 4.527 -0.002 0.000 0.367 43 F C -1.780 173.934 175.800 -0.144 0.000 1.386 43 F CA -2.242 55.579 58.000 -0.298 0.000 1.177 43 F CB 0.427 38.999 39.000 -0.714 0.000 1.092 43 F HN -0.115 nan 8.300 nan 0.000 0.517 44 P HA -0.199 nan 4.420 nan 0.000 0.222 44 P C 1.163 178.587 177.300 0.206 0.000 1.147 44 P CA 1.638 64.816 63.100 0.130 0.000 0.790 44 P CB -0.169 31.572 31.700 0.068 0.000 0.780 45 H N -3.055 116.081 119.070 0.111 0.000 2.539 45 H HA 0.203 4.758 4.556 -0.002 0.000 0.267 45 H C 0.004 175.544 175.328 0.353 0.000 0.982 45 H CA -0.590 55.572 56.048 0.190 0.000 1.146 45 H CB -0.853 29.015 29.762 0.177 0.000 1.382 45 H HN 0.017 nan 8.280 nan 0.000 0.577 46 F N 1.996 121.791 119.950 -0.257 0.000 2.425 46 F HA 0.228 4.754 4.527 -0.002 0.000 0.331 46 F C 0.367 176.090 175.800 -0.128 0.000 1.085 46 F CA -1.881 55.986 58.000 -0.223 0.000 1.028 46 F CB 1.449 40.296 39.000 -0.255 0.000 1.177 46 F HN -0.017 nan 8.300 nan 0.000 0.487 47 D N 3.179 123.580 120.400 0.001 0.000 2.336 47 D HA 0.162 4.801 4.640 -0.002 0.000 0.249 47 D C 0.185 176.486 176.300 0.002 0.000 1.213 47 D CA 0.191 54.182 54.000 -0.016 0.000 0.870 47 D CB 0.414 41.182 40.800 -0.052 0.000 1.076 47 D HN 0.496 nan 8.370 nan 0.000 0.483 48 L N 2.907 124.123 121.223 -0.011 0.000 2.685 48 L HA 0.109 4.448 4.340 -0.002 0.000 0.233 48 L C 1.012 177.889 176.870 0.012 0.000 1.173 48 L CA -0.373 54.441 54.840 -0.043 0.000 0.961 48 L CB -0.472 41.447 42.059 -0.233 0.000 1.217 48 L HN 0.328 nan 8.230 nan 0.000 0.478 49 S N -1.873 113.839 115.700 0.021 0.000 2.584 49 S HA 0.004 4.473 4.470 -0.002 0.000 0.270 49 S C 0.117 174.764 174.600 0.078 0.000 1.346 49 S CA -0.431 57.801 58.200 0.054 0.000 1.018 49 S CB 0.497 63.723 63.200 0.043 0.000 0.899 49 S HN 0.368 nan 8.310 nan 0.000 0.542 50 H N 0.951 120.037 119.070 0.028 0.000 3.145 50 H HA 0.357 4.912 4.556 -0.002 0.000 0.288 50 H C 1.507 176.851 175.328 0.027 0.000 0.969 50 H CA 1.524 57.592 56.048 0.034 0.000 1.444 50 H CB -0.620 29.157 29.762 0.025 0.000 1.500 50 H HN 1.271 nan 8.280 nan 0.000 0.552 51 G N 3.664 112.239 108.800 -0.376 0.000 2.182 51 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.248 51 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.248 51 G C 0.307 175.148 174.900 -0.099 0.000 1.042 51 G CA 0.360 45.306 45.100 -0.258 0.000 0.775 51 G HN 0.896 nan 8.290 nan 0.000 0.501 52 S N -0.355 115.305 115.700 -0.067 0.000 2.549 52 S HA 0.601 5.070 4.470 -0.002 0.000 0.283 52 S C 1.847 176.407 174.600 -0.067 0.000 1.320 52 S CA 0.673 58.841 58.200 -0.054 0.000 1.058 52 S CB 1.130 64.305 63.200 -0.041 0.000 0.882 52 S HN 1.689 nan 8.310 nan 0.000 0.498 53 A N 4.105 126.878 122.820 -0.078 0.000 2.015 53 A HA -0.058 4.261 4.320 -0.002 0.000 0.219 53 A C 2.166 179.685 177.584 -0.108 0.000 1.163 53 A CA 1.401 53.393 52.037 -0.074 0.000 0.646 53 A CB -0.680 18.281 19.000 -0.064 0.000 0.806 53 A HN 0.950 nan 8.150 nan 0.000 0.448 54 Q N -0.524 119.156 119.800 -0.200 0.000 2.050 54 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 54 Q C 2.122 177.976 176.000 -0.244 0.000 0.980 54 Q CA 1.884 57.434 55.803 -0.422 0.000 0.840 54 Q CB -0.245 27.996 28.738 -0.828 0.000 0.898 54 Q HN 0.487 nan 8.270 nan 0.000 0.424 55 V N 1.130 121.010 119.914 -0.057 0.000 2.343 55 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 55 V C 2.255 178.427 176.094 0.131 0.000 1.051 55 V CA 1.526 63.930 62.300 0.173 0.000 1.036 55 V CB -0.478 31.447 31.823 0.171 0.000 0.654 55 V HN 0.258 nan 8.190 nan 0.000 0.451 56 K N 0.528 120.953 120.400 0.041 0.000 2.032 56 K HA -0.142 4.177 4.320 -0.002 0.000 0.209 56 K C 2.249 178.875 176.600 0.042 0.000 1.048 56 K CA 1.717 58.018 56.287 0.024 0.000 0.927 56 K CB -1.048 31.445 32.500 -0.011 0.000 0.712 56 K HN 0.550 nan 8.250 nan 0.000 0.441 57 G N -0.231 108.593 108.800 0.040 0.000 2.418 57 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 57 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 57 G C 1.531 176.515 174.900 0.140 0.000 1.158 57 G CA 1.107 46.243 45.100 0.060 0.000 0.771 57 G HN 0.388 nan 8.290 nan 0.000 0.545 58 H N 0.658 119.800 119.070 0.120 0.000 2.363 58 H HA 0.053 4.608 4.556 -0.002 0.000 0.301 58 H C 2.706 178.137 175.328 0.171 0.000 1.074 58 H CA 1.646 57.835 56.048 0.234 0.000 1.354 58 H CB -0.511 29.533 29.762 0.470 0.000 1.397 58 H HN 0.225 nan 8.280 nan 0.000 0.516 59 G N 0.500 109.343 108.800 0.072 0.000 2.440 59 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.218 59 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.218 59 G C 1.727 176.624 174.900 -0.006 0.000 1.154 59 G CA 0.832 45.938 45.100 0.009 0.000 0.767 59 G HN 0.404 nan 8.290 nan 0.000 0.552 60 K N 0.577 120.983 120.400 0.010 0.000 2.026 60 K HA -0.103 4.216 4.320 -0.002 0.000 0.208 60 K C 2.544 179.154 176.600 0.018 0.000 1.048 60 K CA 1.244 57.541 56.287 0.016 0.000 0.929 60 K CB -0.163 32.347 32.500 0.016 0.000 0.713 60 K HN 0.186 nan 8.250 nan 0.000 0.439 61 K N 0.334 120.729 120.400 -0.008 0.000 2.044 61 K HA -0.146 4.173 4.320 -0.002 0.000 0.210 61 K C 2.123 178.711 176.600 -0.019 0.000 1.049 61 K CA 1.654 57.938 56.287 -0.005 0.000 0.927 61 K CB -0.318 32.187 32.500 0.008 0.000 0.713 61 K HN 0.049 nan 8.250 nan 0.000 0.443 62 V N 1.524 121.381 119.914 -0.095 0.000 2.307 62 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 62 V C 2.529 178.661 176.094 0.063 0.000 1.045 62 V CA 1.967 64.247 62.300 -0.034 0.000 1.024 62 V CB -0.839 30.936 31.823 -0.080 0.000 0.651 62 V HN 0.340 nan 8.190 nan 0.000 0.449 63 A N 0.048 122.931 122.820 0.105 0.000 1.902 63 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 63 A C 1.987 179.712 177.584 0.235 0.000 1.181 63 A CA 2.122 54.307 52.037 0.248 0.000 0.623 63 A CB -0.720 18.407 19.000 0.212 0.000 0.818 63 A HN 0.522 nan 8.150 nan 0.000 0.443 64 D N -0.027 120.456 120.400 0.139 0.000 2.149 64 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 64 D C 2.164 178.519 176.300 0.092 0.000 0.990 64 D CA 1.547 55.617 54.000 0.118 0.000 0.839 64 D CB -0.344 40.505 40.800 0.081 0.000 0.948 64 D HN 0.441 nan 8.370 nan 0.000 0.460 65 A N 0.213 123.074 122.820 0.069 0.000 1.929 65 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 65 A C 2.336 179.915 177.584 -0.008 0.000 1.176 65 A CA 0.601 52.663 52.037 0.041 0.000 0.628 65 A CB -0.549 18.479 19.000 0.046 0.000 0.816 65 A HN 0.194 nan 8.150 nan 0.000 0.444 66 L N -0.791 120.406 121.223 -0.044 0.000 2.056 66 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 66 L C 2.734 179.380 176.870 -0.374 0.000 1.078 66 L CA 1.737 56.438 54.840 -0.233 0.000 0.749 66 L CB -0.873 40.983 42.059 -0.337 0.000 0.901 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 T N -0.583 113.863 114.554 -0.180 0.000 2.759 67 T HA -0.212 4.137 4.350 -0.002 0.000 0.269 67 T C 1.649 176.334 174.700 -0.026 0.000 1.042 67 T CA 1.822 63.902 62.100 -0.032 0.000 1.140 67 T CB -0.296 68.778 68.868 0.343 0.000 0.864 67 T HN 0.286 nan 8.240 nan 0.000 0.455 68 N N 0.901 119.616 118.700 0.026 0.000 2.270 68 N HA 0.036 4.775 4.740 -0.002 0.000 0.181 68 N C 1.804 177.382 175.510 0.115 0.000 1.016 68 N CA 1.110 54.217 53.050 0.094 0.000 0.870 68 N CB -0.269 38.280 38.487 0.104 0.000 0.979 68 N HN 0.356 nan 8.380 nan 0.000 0.431 69 A N -0.318 122.530 122.820 0.047 0.000 1.929 69 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 69 A C 2.260 179.920 177.584 0.126 0.000 1.176 69 A CA 1.161 53.257 52.037 0.099 0.000 0.628 69 A CB -0.628 18.404 19.000 0.053 0.000 0.816 69 A HN 0.151 nan 8.150 nan 0.000 0.444 70 V N 0.085 119.996 119.914 -0.004 0.000 2.343 70 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 70 V C 3.012 179.046 176.094 -0.100 0.000 1.051 70 V CA 1.862 64.074 62.300 -0.147 0.000 1.036 70 V CB -1.339 30.270 31.823 -0.357 0.000 0.654 70 V HN 0.574 nan 8.190 nan 0.000 0.451 71 A N -1.241 121.515 122.820 -0.107 0.000 2.019 71 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 71 A C 1.684 178.980 177.584 -0.479 0.000 1.164 71 A CA 1.499 53.392 52.037 -0.240 0.000 0.644 71 A CB -0.511 18.358 19.000 -0.219 0.000 0.805 71 A HN 0.723 nan 8.150 nan 0.000 0.449 72 H N -1.479 117.598 119.070 0.011 0.000 2.505 72 H HA 0.204 4.758 4.556 -0.002 0.000 0.260 72 H C 1.279 176.623 175.328 0.026 0.000 1.168 72 H CA 0.074 56.131 56.048 0.015 0.000 0.945 72 H CB 0.243 30.012 29.762 0.013 0.000 1.800 72 H HN 0.212 nan 8.280 nan 0.000 0.586 73 V N 0.781 120.735 119.914 0.066 0.000 2.636 73 V HA -0.227 3.892 4.120 -0.002 0.000 0.258 73 V C 1.163 177.303 176.094 0.076 0.000 1.092 73 V CA 2.087 64.438 62.300 0.084 0.000 1.110 73 V CB 0.013 31.852 31.823 0.027 0.000 0.685 73 V HN 0.479 nan 8.190 nan 0.000 0.481 74 D N -0.985 119.455 120.400 0.067 0.000 2.340 74 D HA 0.074 4.713 4.640 -0.002 0.000 0.217 74 D C 0.315 176.652 176.300 0.062 0.000 1.081 74 D CA 0.437 54.470 54.000 0.055 0.000 0.842 74 D CB 0.520 41.343 40.800 0.039 0.000 0.934 74 D HN 0.510 nan 8.370 nan 0.000 0.511 75 D N -0.073 120.377 120.400 0.084 0.000 2.996 75 D HA 0.132 4.771 4.640 -0.002 0.000 0.343 75 D C 1.442 177.766 176.300 0.041 0.000 1.574 75 D CA -0.095 53.939 54.000 0.056 0.000 0.773 75 D CB 0.153 40.992 40.800 0.065 0.000 1.241 75 D HN -0.181 nan 8.370 nan 0.000 0.469 76 M N 0.128 119.754 119.600 0.044 0.000 2.080 76 M HA -0.056 4.423 4.480 -0.002 0.000 0.260 76 M C -0.833 175.454 176.300 -0.020 0.000 1.068 76 M CA 1.902 57.214 55.300 0.020 0.000 1.109 76 M CB -1.035 31.570 32.600 0.008 0.000 1.342 76 M HN 0.097 nan 8.290 nan 0.000 0.405 77 P HA -0.143 nan 4.420 nan 0.000 0.216 77 P C 0.741 178.022 177.300 -0.032 0.000 1.150 77 P CA 1.313 64.392 63.100 -0.035 0.000 0.843 77 P CB -0.227 31.455 31.700 -0.029 0.000 0.787 78 N N -0.825 117.855 118.700 -0.033 0.000 2.220 78 N HA -0.003 4.736 4.740 -0.002 0.000 0.182 78 N C 1.765 177.233 175.510 -0.070 0.000 1.023 78 N CA 1.180 54.203 53.050 -0.045 0.000 0.856 78 N CB -0.746 37.714 38.487 -0.045 0.000 0.997 78 N HN 0.021 nan 8.380 nan 0.000 0.429 79 A N 1.171 123.935 122.820 -0.093 0.000 2.024 79 A HA -0.041 4.278 4.320 -0.002 0.000 0.220 79 A C 2.030 179.579 177.584 -0.059 0.000 1.164 79 A CA 1.057 53.013 52.037 -0.135 0.000 0.643 79 A CB -0.407 18.529 19.000 -0.106 0.000 0.806 79 A HN 0.218 nan 8.150 nan 0.000 0.451 80 L N -1.825 119.376 121.223 -0.038 0.000 2.664 80 L HA 0.087 4.426 4.340 -0.002 0.000 0.233 80 L C 2.298 179.162 176.870 -0.011 0.000 1.113 80 L CA 0.309 55.136 54.840 -0.022 0.000 0.896 80 L CB -0.046 41.988 42.059 -0.041 0.000 1.163 80 L HN 0.306 nan 8.230 nan 0.000 0.497 81 S N 1.021 116.712 115.700 -0.015 0.000 2.406 81 S HA -0.370 4.099 4.470 -0.002 0.000 0.242 81 S C 2.204 176.816 174.600 0.020 0.000 1.079 81 S CA 2.147 60.345 58.200 -0.002 0.000 1.133 81 S CB -0.078 63.119 63.200 -0.004 0.000 1.005 81 S HN 0.571 nan 8.310 nan 0.000 0.443 82 A N 0.430 123.265 122.820 0.025 0.000 1.883 82 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 82 A C 2.097 179.723 177.584 0.071 0.000 1.186 82 A CA 1.751 53.814 52.037 0.044 0.000 0.624 82 A CB -0.773 18.251 19.000 0.040 0.000 0.822 82 A HN 0.475 nan 8.150 nan 0.000 0.444 83 L N -0.510 120.766 121.223 0.088 0.000 2.141 83 L HA -0.036 4.303 4.340 -0.002 0.000 0.209 83 L C 2.697 179.698 176.870 0.220 0.000 1.094 83 L CA 2.031 56.977 54.840 0.177 0.000 0.763 83 L CB -0.597 41.557 42.059 0.158 0.000 0.908 83 L HN 0.392 nan 8.230 nan 0.000 0.437 84 S N -0.992 114.765 115.700 0.095 0.000 2.368 84 S HA -0.180 4.289 4.470 -0.002 0.000 0.224 84 S C 1.715 176.323 174.600 0.013 0.000 1.029 84 S CA 1.435 59.663 58.200 0.047 0.000 0.988 84 S CB -0.223 62.973 63.200 -0.007 0.000 0.838 84 S HN 0.497 nan 8.310 nan 0.000 0.462 85 D N 0.958 121.360 120.400 0.005 0.000 2.097 85 D HA -0.086 4.553 4.640 -0.002 0.000 0.195 85 D C 1.976 178.252 176.300 -0.040 0.000 0.989 85 D CA 1.022 55.009 54.000 -0.021 0.000 0.827 85 D CB -0.489 40.373 40.800 0.103 0.000 0.966 85 D HN 0.358 nan 8.370 nan 0.000 0.456 86 L N 0.513 121.755 121.223 0.031 0.000 2.017 86 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 86 L C 2.122 178.951 176.870 -0.068 0.000 1.073 86 L CA 1.921 56.757 54.840 -0.007 0.000 0.745 86 L CB -0.465 41.592 42.059 -0.003 0.000 0.894 86 L HN 0.029 nan 8.230 nan 0.000 0.432 87 H N -0.859 118.218 119.070 0.012 0.000 2.395 87 H HA 0.079 4.635 4.556 -0.001 0.000 0.299 87 H C 2.131 177.398 175.328 -0.101 0.000 1.070 87 H CA 1.293 57.389 56.048 0.079 0.000 1.356 87 H CB -0.256 29.673 29.762 0.278 0.000 1.401 87 H HN 0.513 nan 8.280 nan 0.000 0.524 88 A N -0.087 122.601 122.820 -0.219 0.000 1.897 88 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 88 A C 1.516 178.728 177.584 -0.620 0.000 1.181 88 A CA 1.534 53.110 52.037 -0.769 0.000 0.620 88 A CB -0.365 18.192 19.000 -0.738 0.000 0.821 88 A HN 0.550 nan 8.150 nan 0.000 0.443 89 H N -2.207 116.764 119.070 -0.165 0.000 2.557 89 H HA 0.190 4.745 4.556 -0.002 0.000 0.281 89 H C 2.000 177.268 175.328 -0.100 0.000 0.990 89 H CA 0.975 56.950 56.048 -0.121 0.000 1.278 89 H CB 0.488 30.207 29.762 -0.072 0.000 1.451 89 H HN 0.388 nan 8.280 nan 0.000 0.516 90 K N 0.958 121.358 120.400 0.000 0.000 2.309 90 K HA 0.081 4.400 4.320 -0.002 0.000 0.210 90 K C 1.699 178.263 176.600 -0.060 0.000 1.114 90 K CA 0.211 56.482 56.287 -0.027 0.000 0.912 90 K CB 0.294 32.779 32.500 -0.025 0.000 1.198 90 K HN 0.125 nan 8.250 nan 0.000 0.471 91 L N 0.945 122.113 121.223 -0.091 0.000 2.093 91 L HA 0.050 4.389 4.340 -0.002 0.000 0.208 91 L C 0.640 177.508 176.870 -0.002 0.000 1.085 91 L CA 0.647 55.437 54.840 -0.082 0.000 0.755 91 L CB -0.401 41.549 42.059 -0.181 0.000 0.904 91 L HN 0.250 nan 8.230 nan 0.000 0.435 92 R N 0.048 120.531 120.500 -0.029 0.000 3.188 92 R HA -0.138 4.201 4.340 -0.002 0.000 0.247 92 R C -0.800 175.617 176.300 0.195 0.000 0.918 92 R CA -0.160 55.932 56.100 -0.014 0.000 0.629 92 R CB -1.673 28.616 30.300 -0.018 0.000 1.087 92 R HN 0.077 nan 8.270 nan 0.000 0.462 93 V N 0.757 120.817 119.914 0.244 0.000 2.555 93 V HA 0.261 4.380 4.120 -0.002 0.000 0.286 93 V C 1.675 177.970 176.094 0.335 0.000 1.044 93 V CA 0.305 62.611 62.300 0.009 0.000 1.026 93 V CB 1.453 33.112 31.823 -0.273 0.000 0.981 93 V HN 0.496 nan 8.190 nan 0.000 0.480 94 G N 5.373 114.307 108.800 0.223 0.000 2.441 94 G HA2 0.262 4.221 3.960 -0.002 0.000 0.243 94 G HA3 0.262 4.221 3.960 -0.002 0.000 0.243 94 G C -1.494 173.522 174.900 0.193 0.000 1.281 94 G CA -0.715 44.543 45.100 0.264 0.000 0.854 94 G HN 0.630 nan 8.290 nan 0.000 0.560 95 P HA -0.208 nan 4.420 nan 0.000 0.217 95 P C 2.287 179.678 177.300 0.152 0.000 1.158 95 P CA 2.065 65.193 63.100 0.045 0.000 0.887 95 P CB -0.022 31.608 31.700 -0.117 0.000 0.792 96 V N -2.550 117.403 119.914 0.065 0.000 2.688 96 V HA -0.255 3.864 4.120 -0.002 0.000 0.256 96 V C 1.492 177.579 176.094 -0.012 0.000 1.084 96 V CA 2.220 64.532 62.300 0.020 0.000 1.103 96 V CB -1.917 29.907 31.823 0.002 0.000 0.688 96 V HN 0.061 nan 8.190 nan 0.000 0.480 97 N N 0.351 119.033 118.700 -0.031 0.000 2.396 97 N HA 0.049 4.788 4.740 -0.002 0.000 0.180 97 N C 1.402 176.761 175.510 -0.252 0.000 1.028 97 N CA 1.511 54.454 53.050 -0.179 0.000 0.893 97 N CB -0.450 37.872 38.487 -0.275 0.000 0.967 97 N HN 0.569 nan 8.380 nan 0.000 0.440 98 F N 1.496 121.363 119.950 -0.139 0.000 2.134 98 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 98 F C 2.274 178.003 175.800 -0.119 0.000 1.097 98 F CA 1.097 59.013 58.000 -0.139 0.000 1.264 98 F CB -0.261 38.632 39.000 -0.178 0.000 1.001 98 F HN 0.066 nan 8.300 nan 0.000 0.479 99 K N 0.838 121.266 120.400 0.046 0.000 2.211 99 K HA -0.108 4.211 4.320 -0.002 0.000 0.203 99 K C 1.536 178.084 176.600 -0.087 0.000 1.050 99 K CA 1.560 57.837 56.287 -0.018 0.000 0.945 99 K CB -0.689 31.789 32.500 -0.036 0.000 0.732 99 K HN 0.318 nan 8.250 nan 0.000 0.451 100 L N 0.063 121.169 121.223 -0.194 0.000 2.131 100 L HA -0.025 4.314 4.340 -0.002 0.000 0.206 100 L C 2.360 179.163 176.870 -0.112 0.000 1.087 100 L CA 0.336 54.951 54.840 -0.375 0.000 0.767 100 L CB -0.462 41.215 42.059 -0.637 0.000 0.917 100 L HN 0.173 nan 8.230 nan 0.000 0.441 101 L N -0.554 120.622 121.223 -0.078 0.000 2.044 101 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 101 L C 2.639 179.526 176.870 0.028 0.000 1.075 101 L CA 1.625 56.446 54.840 -0.031 0.000 0.747 101 L CB -0.496 41.516 42.059 -0.078 0.000 0.903 101 L HN 0.062 nan 8.230 nan 0.000 0.435 102 S N -0.988 114.736 115.700 0.041 0.000 2.368 102 S HA -0.368 4.101 4.470 -0.002 0.000 0.226 102 S C 1.978 176.647 174.600 0.116 0.000 1.044 102 S CA 1.876 60.122 58.200 0.078 0.000 1.062 102 S CB -0.783 62.461 63.200 0.073 0.000 0.931 102 S HN 0.788 nan 8.310 nan 0.000 0.440 103 H N 0.284 119.378 119.070 0.040 0.000 2.352 103 H HA -0.084 4.471 4.556 -0.002 0.000 0.299 103 H C 2.063 177.448 175.328 0.095 0.000 1.097 103 H CA 1.935 58.032 56.048 0.081 0.000 1.311 103 H CB -0.641 29.173 29.762 0.087 0.000 1.377 103 H HN 0.407 nan 8.280 nan 0.000 0.504 104 C N -0.007 119.300 119.300 0.012 0.000 2.448 104 C HA 0.004 4.463 4.460 -0.002 0.000 0.280 104 C C 2.661 177.601 174.990 -0.082 0.000 1.398 104 C CA 0.202 59.175 59.018 -0.074 0.000 1.774 104 C CB -1.042 26.727 27.740 0.049 0.000 1.888 104 C HN 0.536 nan 8.230 nan 0.000 0.519 105 L N 0.370 121.584 121.223 -0.015 0.000 2.093 105 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 105 L C 2.341 179.214 176.870 0.004 0.000 1.085 105 L CA 1.582 56.446 54.840 0.040 0.000 0.755 105 L CB -1.012 41.113 42.059 0.110 0.000 0.904 105 L HN 0.311 nan 8.230 nan 0.000 0.435 106 L N -1.902 119.307 121.223 -0.023 0.000 2.017 106 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 106 L C 2.450 179.139 176.870 -0.301 0.000 1.073 106 L CA 0.914 55.714 54.840 -0.067 0.000 0.745 106 L CB -0.430 41.654 42.059 0.042 0.000 0.894 106 L HN 0.069 nan 8.230 nan 0.000 0.432 107 V N -0.294 119.426 119.914 -0.324 0.000 2.287 107 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 107 V C 2.568 178.471 176.094 -0.318 0.000 1.053 107 V CA 2.430 64.521 62.300 -0.348 0.000 1.027 107 V CB -0.751 30.874 31.823 -0.331 0.000 0.646 107 V HN 0.512 nan 8.190 nan 0.000 0.447 108 T N 0.589 115.007 114.554 -0.226 0.000 2.708 108 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 108 T C 1.875 176.435 174.700 -0.233 0.000 1.037 108 T CA 1.739 63.736 62.100 -0.172 0.000 1.146 108 T CB -0.352 68.456 68.868 -0.101 0.000 0.865 108 T HN 0.310 nan 8.240 nan 0.000 0.435 109 L N 0.953 122.015 121.223 -0.268 0.000 2.012 109 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 109 L C 3.158 179.747 176.870 -0.469 0.000 1.073 109 L CA 1.379 56.052 54.840 -0.277 0.000 0.748 109 L CB -0.921 41.084 42.059 -0.091 0.000 0.891 109 L HN 0.250 nan 8.230 nan 0.000 0.431 110 A N 0.318 122.611 122.820 -0.877 0.000 1.917 110 A HA -0.235 4.083 4.320 -0.002 0.000 0.219 110 A C 2.496 179.784 177.584 -0.493 0.000 1.182 110 A CA 2.050 53.457 52.037 -1.049 0.000 0.633 110 A CB -0.786 17.487 19.000 -1.211 0.000 0.819 110 A HN 0.437 nan 8.150 nan 0.000 0.448 111 A N -2.182 120.379 122.820 -0.432 0.000 2.067 111 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 111 A C 1.901 179.182 177.584 -0.504 0.000 1.158 111 A CA 1.448 53.234 52.037 -0.418 0.000 0.661 111 A CB -0.600 18.133 19.000 -0.444 0.000 0.801 111 A HN 0.722 nan 8.150 nan 0.000 0.452 112 H N -1.864 116.976 119.070 -0.383 0.000 2.855 112 H HA 0.315 4.870 4.556 -0.002 0.000 0.259 112 H C -0.080 175.119 175.328 -0.215 0.000 0.972 112 H CA 0.207 56.036 56.048 -0.365 0.000 1.213 112 H CB 0.489 29.817 29.762 -0.723 0.000 1.451 112 H HN 0.307 nan 8.280 nan 0.000 0.484 113 L N 3.350 124.530 121.223 -0.072 0.000 2.784 113 L HA 0.199 4.538 4.340 -0.002 0.000 0.241 113 L C -1.611 175.280 176.870 0.035 0.000 1.352 113 L CA -1.303 53.539 54.840 0.004 0.000 0.911 113 L CB 1.113 43.208 42.059 0.059 0.000 1.227 113 L HN -0.049 nan 8.230 nan 0.000 0.501 114 P HA -0.254 nan 4.420 nan 0.000 0.215 114 P C 1.433 178.772 177.300 0.066 0.000 1.157 114 P CA 1.765 64.879 63.100 0.023 0.000 0.874 114 P CB 0.513 32.205 31.700 -0.014 0.000 0.790 115 A N 0.812 123.660 122.820 0.046 0.000 1.897 115 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 115 A C 2.108 179.729 177.584 0.063 0.000 1.181 115 A CA 1.409 53.473 52.037 0.045 0.000 0.620 115 A CB -0.823 18.193 19.000 0.027 0.000 0.821 115 A HN 0.221 nan 8.150 nan 0.000 0.443 116 E N -1.021 119.229 120.200 0.083 0.000 2.371 116 E HA -0.030 4.319 4.350 -0.002 0.000 0.194 116 E C 0.184 176.860 176.600 0.127 0.000 1.012 116 E CA 0.022 56.476 56.400 0.090 0.000 0.860 116 E CB -0.421 29.333 29.700 0.089 0.000 0.811 116 E HN 0.530 nan 8.360 nan 0.000 0.502 117 F N 4.298 124.252 119.950 0.007 0.000 2.651 117 F HA 0.046 4.573 4.527 -0.001 0.000 0.369 117 F C 0.546 176.367 175.800 0.035 0.000 1.187 117 F CA -0.280 57.726 58.000 0.011 0.000 1.335 117 F CB -0.413 38.570 39.000 -0.028 0.000 1.707 117 F HN -0.205 nan 8.300 nan 0.000 0.637 118 T N 0.411 114.890 114.554 -0.125 0.000 2.849 118 T HA 0.288 4.637 4.350 -0.002 0.000 0.284 118 T C -1.558 173.023 174.700 -0.198 0.000 1.004 118 T CA -1.746 60.291 62.100 -0.105 0.000 1.021 118 T CB 1.431 70.270 68.868 -0.050 0.000 1.013 118 T HN 0.066 nan 8.240 nan 0.000 0.527 119 P HA -0.096 nan 4.420 nan 0.000 0.216 119 P C 1.631 178.855 177.300 -0.126 0.000 1.153 119 P CA 1.747 64.786 63.100 -0.101 0.000 0.858 119 P CB -0.287 31.378 31.700 -0.058 0.000 0.789 120 A N -0.952 121.810 122.820 -0.097 0.000 1.898 120 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 120 A C 2.308 179.841 177.584 -0.084 0.000 1.181 120 A CA 1.611 53.602 52.037 -0.077 0.000 0.620 120 A CB -1.573 17.396 19.000 -0.050 0.000 0.819 120 A HN 0.036 nan 8.150 nan 0.000 0.442 121 V N -0.538 119.306 119.914 -0.117 0.000 2.453 121 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 121 V C 2.371 178.377 176.094 -0.147 0.000 1.048 121 V CA 2.139 64.373 62.300 -0.109 0.000 1.049 121 V CB -1.034 30.735 31.823 -0.089 0.000 0.672 121 V HN 0.853 nan 8.190 nan 0.000 0.457 122 H N 0.356 119.127 119.070 -0.498 0.000 2.319 122 H HA -0.184 4.372 4.556 -0.001 0.000 0.299 122 H C 2.267 177.506 175.328 -0.147 0.000 1.092 122 H CA 1.478 57.191 56.048 -0.558 0.000 1.302 122 H CB 0.095 29.425 29.762 -0.721 0.000 1.373 122 H HN 0.411 nan 8.280 nan 0.000 0.497 123 A N 0.036 122.827 122.820 -0.048 0.000 1.902 123 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 123 A C 2.581 180.182 177.584 0.030 0.000 1.181 123 A CA 1.776 53.782 52.037 -0.051 0.000 0.623 123 A CB -0.717 18.231 19.000 -0.087 0.000 0.818 123 A HN 0.487 nan 8.150 nan 0.000 0.443 124 S N -0.345 115.374 115.700 0.031 0.000 2.368 124 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 124 S C 1.819 176.497 174.600 0.130 0.000 1.029 124 S CA 1.178 59.411 58.200 0.056 0.000 0.988 124 S CB -0.369 62.842 63.200 0.019 0.000 0.838 124 S HN 0.500 nan 8.310 nan 0.000 0.462 125 L N 0.963 122.281 121.223 0.160 0.000 2.141 125 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 125 L C 2.282 179.334 176.870 0.303 0.000 1.094 125 L CA 1.339 56.339 54.840 0.266 0.000 0.763 125 L CB -0.460 41.775 42.059 0.293 0.000 0.908 125 L HN 0.306 nan 8.230 nan 0.000 0.437 126 D N 0.088 120.636 120.400 0.248 0.000 2.091 126 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 126 D C 2.151 178.536 176.300 0.141 0.000 0.980 126 D CA 1.266 55.391 54.000 0.208 0.000 0.831 126 D CB 0.212 41.144 40.800 0.219 0.000 0.987 126 D HN 0.069 nan 8.370 nan 0.000 0.460 127 K N -0.629 119.845 120.400 0.123 0.000 2.103 127 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 127 K C 2.065 178.736 176.600 0.118 0.000 1.048 127 K CA 0.944 57.285 56.287 0.090 0.000 0.930 127 K CB -0.349 32.195 32.500 0.074 0.000 0.716 127 K HN 0.201 nan 8.250 nan 0.000 0.444 128 F N 2.010 121.970 119.950 0.016 0.000 2.075 128 F HA -0.166 4.360 4.527 -0.003 0.000 0.297 128 F C 1.778 177.570 175.800 -0.013 0.000 1.113 128 F CA 1.377 59.374 58.000 -0.004 0.000 1.218 128 F CB -0.391 38.609 39.000 0.000 0.000 0.984 128 F HN -0.133 nan 8.300 nan 0.000 0.472 129 L N 0.046 121.223 121.223 -0.076 0.000 2.127 129 L HA -0.210 4.129 4.340 -0.002 0.000 0.211 129 L C 2.744 179.515 176.870 -0.164 0.000 1.089 129 L CA 1.083 55.811 54.840 -0.187 0.000 0.757 129 L CB -1.175 40.899 42.059 0.025 0.000 0.899 129 L HN 0.322 nan 8.230 nan 0.000 0.434 130 A N -0.882 121.887 122.820 -0.086 0.000 1.930 130 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 130 A C 2.514 180.012 177.584 -0.143 0.000 1.175 130 A CA 1.904 53.891 52.037 -0.085 0.000 0.627 130 A CB -0.456 18.522 19.000 -0.037 0.000 0.815 130 A HN 0.346 nan 8.150 nan 0.000 0.443 131 S N -0.474 115.128 115.700 -0.163 0.000 2.368 131 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 131 S C 1.917 176.366 174.600 -0.252 0.000 1.029 131 S CA 1.324 59.418 58.200 -0.176 0.000 0.988 131 S CB -0.408 62.712 63.200 -0.132 0.000 0.838 131 S HN 0.333 nan 8.310 nan 0.000 0.462 132 V N 1.636 121.324 119.914 -0.376 0.000 2.287 132 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 132 V C 2.452 178.367 176.094 -0.299 0.000 1.053 132 V CA 1.966 64.039 62.300 -0.378 0.000 1.027 132 V CB -0.914 30.599 31.823 -0.517 0.000 0.646 132 V HN 0.424 nan 8.190 nan 0.000 0.447 133 S N -0.418 115.117 115.700 -0.275 0.000 2.370 133 S HA -0.218 4.251 4.470 -0.002 0.000 0.226 133 S C 2.062 176.395 174.600 -0.445 0.000 1.033 133 S CA 2.011 60.011 58.200 -0.334 0.000 1.011 133 S CB -0.447 62.645 63.200 -0.179 0.000 0.852 133 S HN 0.709 nan 8.310 nan 0.000 0.457 134 T N 1.819 116.187 114.554 -0.310 0.000 2.788 134 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 134 T C 1.893 176.438 174.700 -0.259 0.000 1.044 134 T CA 1.090 63.029 62.100 -0.268 0.000 1.139 134 T CB -0.333 68.428 68.868 -0.178 0.000 0.867 134 T HN 0.183 nan 8.240 nan 0.000 0.454 135 V N 1.484 121.254 119.914 -0.240 0.000 2.270 135 V HA -0.049 4.070 4.120 -0.002 0.000 0.245 135 V C 2.417 178.381 176.094 -0.217 0.000 1.043 135 V CA 1.370 63.556 62.300 -0.189 0.000 1.014 135 V CB -0.604 31.126 31.823 -0.155 0.000 0.645 135 V HN 0.445 nan 8.190 nan 0.000 0.447 136 L N -0.392 120.644 121.223 -0.311 0.000 2.353 136 L HA -0.123 4.216 4.340 -0.002 0.000 0.220 136 L C 2.066 178.715 176.870 -0.368 0.000 1.133 136 L CA 1.388 56.028 54.840 -0.334 0.000 0.798 136 L CB -0.544 41.241 42.059 -0.458 0.000 0.922 136 L HN 0.331 nan 8.230 nan 0.000 0.445 137 T N -2.001 112.250 114.554 -0.505 0.000 3.044 137 T HA 0.021 4.370 4.350 -0.002 0.000 0.260 137 T C 1.803 176.343 174.700 -0.268 0.000 1.019 137 T CA 0.665 62.388 62.100 -0.628 0.000 0.921 137 T CB 0.258 68.573 68.868 -0.921 0.000 1.053 137 T HN 0.444 nan 8.240 nan 0.000 0.533 138 S N 1.366 116.973 115.700 -0.154 0.000 2.402 138 S HA 0.005 4.474 4.470 -0.002 0.000 0.229 138 S C 1.537 176.141 174.600 0.007 0.000 1.021 138 S CA 0.788 58.942 58.200 -0.078 0.000 0.974 138 S CB -0.256 62.897 63.200 -0.078 0.000 0.800 138 S HN 0.344 nan 8.310 nan 0.000 0.484 139 K N -0.107 120.324 120.400 0.051 0.000 2.446 139 K HA 0.319 4.638 4.320 -0.002 0.000 0.203 139 K C 0.601 177.244 176.600 0.070 0.000 1.027 139 K CA -0.198 56.113 56.287 0.040 0.000 1.166 139 K CB -0.124 32.347 32.500 -0.049 0.000 0.869 139 K HN 0.458 nan 8.250 nan 0.000 0.504 140 Y N 1.513 121.760 120.300 -0.089 0.000 2.224 140 Y HA -0.214 4.335 4.550 -0.001 0.000 0.289 140 Y C 1.039 176.939 175.900 0.001 0.000 1.146 140 Y CA 0.717 58.786 58.100 -0.053 0.000 1.182 140 Y CB 0.312 38.742 38.460 -0.051 0.000 0.983 140 Y HN 0.112 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.584 120.500 0.140 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.154 56.100 0.089 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535