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 1y8w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LAVDPVNFKL 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 3.908 125.145 121.223 0.023 0.000 2.361 2 L HA 0.596 4.940 4.340 0.005 0.000 0.278 2 L C 1.177 178.060 176.870 0.022 0.000 1.113 2 L CA -0.344 54.518 54.840 0.037 0.000 0.849 2 L CB 1.112 43.212 42.059 0.069 0.000 1.155 2 L HN 1.075 nan 8.230 nan 0.000 0.452 3 S N 3.531 119.240 115.700 0.016 0.000 2.672 3 S HA 0.418 4.891 4.470 0.005 0.000 0.276 3 S C -1.874 172.730 174.600 0.007 0.000 1.207 3 S CA -1.349 56.856 58.200 0.008 0.000 1.002 3 S CB 1.718 64.920 63.200 0.003 0.000 0.998 3 S HN 0.351 nan 8.310 nan 0.000 0.542 4 P HA -0.083 nan 4.420 nan 0.000 0.216 4 P C 1.526 178.824 177.300 -0.003 0.000 1.150 4 P CA 2.070 65.170 63.100 0.001 0.000 0.843 4 P CB -0.250 31.450 31.700 -0.001 0.000 0.787 5 A N -0.209 122.609 122.820 -0.003 0.000 1.902 5 A HA -0.221 4.102 4.320 0.005 0.000 0.217 5 A C 1.981 179.560 177.584 -0.009 0.000 1.181 5 A CA 2.016 54.049 52.037 -0.007 0.000 0.623 5 A CB -1.323 17.673 19.000 -0.007 0.000 0.818 5 A HN 0.110 nan 8.150 nan 0.000 0.443 6 D N 0.162 120.559 120.400 -0.004 0.000 2.087 6 D HA -0.156 4.488 4.640 0.005 0.000 0.192 6 D C 1.890 178.179 176.300 -0.018 0.000 0.993 6 D CA 1.621 55.620 54.000 -0.003 0.000 0.828 6 D CB -0.441 40.370 40.800 0.019 0.000 0.968 6 D HN 0.492 nan 8.370 nan 0.000 0.448 7 K N 0.151 120.545 120.400 -0.010 0.000 2.074 7 K HA -0.117 4.206 4.320 0.005 0.000 0.209 7 K C 2.204 178.781 176.600 -0.039 0.000 1.048 7 K CA 1.434 57.705 56.287 -0.026 0.000 0.926 7 K CB -0.330 32.166 32.500 -0.005 0.000 0.713 7 K HN 0.091 nan 8.250 nan 0.000 0.444 8 T N 1.390 115.931 114.554 -0.022 0.000 2.821 8 T HA -0.057 4.297 4.350 0.005 0.000 0.267 8 T C 1.503 176.190 174.700 -0.021 0.000 1.046 8 T CA 1.141 63.231 62.100 -0.018 0.000 1.139 8 T CB -0.138 68.724 68.868 -0.010 0.000 0.871 8 T HN 0.235 nan 8.240 nan 0.000 0.454 9 N N 0.785 119.469 118.700 -0.027 0.000 2.376 9 N HA 0.026 4.769 4.740 0.005 0.000 0.177 9 N C 1.948 177.437 175.510 -0.036 0.000 1.024 9 N CA 0.470 53.505 53.050 -0.026 0.000 0.893 9 N CB -0.335 38.135 38.487 -0.029 0.000 0.980 9 N HN 0.215 nan 8.380 nan 0.000 0.439 10 V N 2.133 121.998 119.914 -0.081 0.000 2.223 10 V HA -0.220 3.903 4.120 0.005 0.000 0.244 10 V C 2.341 178.387 176.094 -0.079 0.000 1.045 10 V CA 1.537 63.737 62.300 -0.168 0.000 1.000 10 V CB -0.452 31.133 31.823 -0.397 0.000 0.635 10 V HN 0.229 nan 8.190 nan 0.000 0.445 11 K N -0.060 120.295 120.400 -0.075 0.000 2.052 11 K HA -0.300 4.024 4.320 0.005 0.000 0.215 11 K C 2.241 178.876 176.600 0.058 0.000 1.053 11 K CA 1.960 58.249 56.287 0.005 0.000 0.934 11 K CB -0.518 31.979 32.500 -0.005 0.000 0.717 11 K HN 0.505 nan 8.250 nan 0.000 0.450 12 A N 1.063 123.901 122.820 0.029 0.000 1.855 12 A HA -0.093 4.230 4.320 0.005 0.000 0.215 12 A C 2.356 179.971 177.584 0.051 0.000 1.191 12 A CA 1.843 53.899 52.037 0.032 0.000 0.613 12 A CB -0.778 18.230 19.000 0.014 0.000 0.829 12 A HN 0.382 nan 8.150 nan 0.000 0.442 13 A N -1.160 121.696 122.820 0.060 0.000 1.865 13 A HA -0.217 4.106 4.320 0.005 0.000 0.217 13 A C 2.173 179.842 177.584 0.141 0.000 1.191 13 A CA 1.451 53.541 52.037 0.090 0.000 0.623 13 A CB -1.116 17.942 19.000 0.096 0.000 0.826 13 A HN 0.809 nan 8.150 nan 0.000 0.444 14 W N 0.218 121.485 121.300 -0.054 0.000 2.322 14 W HA -0.201 4.463 4.660 0.006 0.000 0.326 14 W C 2.381 178.896 176.519 -0.006 0.000 1.224 14 W CA 1.787 59.111 57.345 -0.035 0.000 1.257 14 W CB -0.833 28.575 29.460 -0.087 0.000 1.174 14 W HN 0.425 nan 8.180 nan 0.000 0.460 15 G N 0.989 109.863 108.800 0.123 0.000 2.681 15 G HA2 -0.351 3.613 3.960 0.005 0.000 0.224 15 G HA3 -0.351 3.613 3.960 0.005 0.000 0.224 15 G C 1.541 176.400 174.900 -0.070 0.000 1.100 15 G CA 1.386 46.497 45.100 0.017 0.000 0.743 15 G HN 0.177 nan 8.290 nan 0.000 0.612 16 K N 0.119 120.478 120.400 -0.069 0.000 1.984 16 K HA 0.011 4.334 4.320 0.005 0.000 0.209 16 K C 2.727 179.242 176.600 -0.141 0.000 1.046 16 K CA 0.962 57.207 56.287 -0.070 0.000 0.934 16 K CB -1.204 31.279 32.500 -0.027 0.000 0.717 16 K HN 0.257 nan 8.250 nan 0.000 0.438 17 V N 0.851 120.610 119.914 -0.258 0.000 2.257 17 V HA -0.345 3.779 4.120 0.005 0.000 0.257 17 V C 1.877 177.784 176.094 -0.311 0.000 1.077 17 V CA 2.196 64.275 62.300 -0.368 0.000 1.063 17 V CB -1.664 29.617 31.823 -0.904 0.000 0.664 17 V HN 0.663 nan 8.190 nan 0.000 0.450 18 G N -0.270 108.330 108.800 -0.333 0.000 2.596 18 G HA2 -0.260 3.703 3.960 0.005 0.000 0.295 18 G HA3 -0.260 3.703 3.960 0.005 0.000 0.295 18 G C 0.856 175.640 174.900 -0.192 0.000 1.240 18 G CA 0.690 45.680 45.100 -0.184 0.000 0.985 18 G HN 1.563 nan 8.290 nan 0.000 0.555 19 A N -0.484 122.252 122.820 -0.140 0.000 2.264 19 A HA 0.195 4.519 4.320 0.005 0.000 0.207 19 A C 1.532 178.852 177.584 -0.440 0.000 1.196 19 A CA 1.823 53.717 52.037 -0.238 0.000 0.778 19 A CB -0.578 18.287 19.000 -0.225 0.000 0.779 19 A HN 0.700 nan 8.150 nan 0.000 0.483 20 H N -1.528 117.290 119.070 -0.420 0.000 2.586 20 H HA 0.265 4.824 4.556 0.005 0.000 0.273 20 H C 2.258 177.058 175.328 -0.880 0.000 0.997 20 H CA 0.522 56.163 56.048 -0.680 0.000 1.177 20 H CB 0.147 29.338 29.762 -0.952 0.000 1.471 20 H HN 0.561 nan 8.280 nan 0.000 0.538 21 A N 1.386 123.897 122.820 -0.514 0.000 1.915 21 A HA -0.239 4.084 4.320 0.005 0.000 0.220 21 A C 2.700 180.168 177.584 -0.193 0.000 1.198 21 A CA 2.001 53.825 52.037 -0.354 0.000 0.647 21 A CB -1.286 17.638 19.000 -0.128 0.000 0.825 21 A HN 0.479 nan 8.150 nan 0.000 0.456 22 G N -0.721 107.974 108.800 -0.175 0.000 2.514 22 G HA2 -0.284 3.679 3.960 0.005 0.000 0.217 22 G HA3 -0.284 3.679 3.960 0.005 0.000 0.217 22 G C 1.401 176.252 174.900 -0.081 0.000 1.198 22 G CA 1.133 46.176 45.100 -0.094 0.000 0.780 22 G HN 0.685 nan 8.290 nan 0.000 0.565 23 E N -0.474 119.630 120.200 -0.161 0.000 2.153 23 E HA -0.125 4.228 4.350 0.005 0.000 0.194 23 E C 2.242 178.918 176.600 0.127 0.000 0.988 23 E CA 0.946 57.324 56.400 -0.037 0.000 0.811 23 E CB -0.163 29.518 29.700 -0.032 0.000 0.746 23 E HN 0.578 nan 8.360 nan 0.000 0.466 24 Y N -0.118 120.121 120.300 -0.101 0.000 2.395 24 Y HA 0.085 4.639 4.550 0.005 0.000 0.293 24 Y C 2.462 178.351 175.900 -0.018 0.000 1.123 24 Y CA 0.648 58.681 58.100 -0.112 0.000 1.227 24 Y CB -1.086 37.280 38.460 -0.157 0.000 1.012 24 Y HN 0.044 nan 8.280 nan 0.000 0.552 25 G N -0.152 108.739 108.800 0.153 0.000 2.432 25 G HA2 -0.172 3.791 3.960 0.005 0.000 0.219 25 G HA3 -0.172 3.791 3.960 0.005 0.000 0.219 25 G C 1.887 176.824 174.900 0.062 0.000 1.135 25 G CA 1.127 46.288 45.100 0.103 0.000 0.767 25 G HN 0.448 nan 8.290 nan 0.000 0.550 26 A N 0.565 123.430 122.820 0.075 0.000 1.861 26 A HA 0.127 4.451 4.320 0.005 0.000 0.212 26 A C 2.083 179.710 177.584 0.072 0.000 1.199 26 A CA 1.703 53.786 52.037 0.076 0.000 0.613 26 A CB -0.519 18.534 19.000 0.088 0.000 0.846 26 A HN 0.389 nan 8.150 nan 0.000 0.446 27 E N -0.010 120.245 120.200 0.093 0.000 2.147 27 E HA -0.236 4.117 4.350 0.005 0.000 0.199 27 E C 2.038 178.653 176.600 0.024 0.000 1.005 27 E CA 1.360 57.807 56.400 0.078 0.000 0.810 27 E CB -0.227 29.534 29.700 0.101 0.000 0.736 27 E HN 0.554 nan 8.360 nan 0.000 0.460 28 A N 0.606 123.435 122.820 0.015 0.000 1.872 28 A HA -0.102 4.221 4.320 0.005 0.000 0.214 28 A C 2.187 179.709 177.584 -0.103 0.000 1.187 28 A CA 0.953 52.975 52.037 -0.025 0.000 0.614 28 A CB -0.601 18.404 19.000 0.010 0.000 0.826 28 A HN 0.292 nan 8.150 nan 0.000 0.442 29 L N -0.593 120.544 121.223 -0.143 0.000 2.046 29 L HA -0.220 4.123 4.340 0.005 0.000 0.208 29 L C 2.700 179.266 176.870 -0.507 0.000 1.077 29 L CA 1.885 56.487 54.840 -0.396 0.000 0.747 29 L CB -0.427 41.463 42.059 -0.282 0.000 0.896 29 L HN 0.649 nan 8.230 nan 0.000 0.432 30 E N 0.394 120.520 120.200 -0.124 0.000 2.058 30 E HA -0.270 4.083 4.350 0.005 0.000 0.194 30 E C 2.340 178.928 176.600 -0.020 0.000 0.997 30 E CA 1.269 57.696 56.400 0.044 0.000 0.801 30 E CB 0.032 29.797 29.700 0.110 0.000 0.746 30 E HN 0.333 nan 8.360 nan 0.000 0.450 31 R N -0.064 120.403 120.500 -0.054 0.000 2.091 31 R HA -0.152 4.191 4.340 0.005 0.000 0.238 31 R C 2.553 178.823 176.300 -0.050 0.000 1.136 31 R CA 1.896 57.967 56.100 -0.049 0.000 0.959 31 R CB -0.298 29.974 30.300 -0.047 0.000 0.856 31 R HN 0.377 nan 8.270 nan 0.000 0.437 32 M N -0.152 119.382 119.600 -0.110 0.000 2.099 32 M HA -0.156 4.327 4.480 0.005 0.000 0.262 32 M C 1.392 177.700 176.300 0.014 0.000 1.067 32 M CA 1.744 57.031 55.300 -0.021 0.000 1.124 32 M CB -0.064 32.446 32.600 -0.149 0.000 1.353 32 M HN 0.014 nan 8.290 nan 0.000 0.410 33 F N 0.865 120.853 119.950 0.063 0.000 2.120 33 F HA -0.238 4.292 4.527 0.004 0.000 0.300 33 F C 2.217 178.042 175.800 0.042 0.000 1.095 33 F CA 1.383 59.413 58.000 0.050 0.000 1.249 33 F CB -1.231 37.767 39.000 -0.005 0.000 0.995 33 F HN 0.164 nan 8.300 nan 0.000 0.480 34 L N -1.195 120.121 121.223 0.155 0.000 2.023 34 L HA -0.180 4.163 4.340 0.005 0.000 0.205 34 L C 2.487 179.335 176.870 -0.036 0.000 1.073 34 L CA 1.378 56.251 54.840 0.056 0.000 0.745 34 L CB -0.652 41.413 42.059 0.009 0.000 0.900 34 L HN 0.040 nan 8.230 nan 0.000 0.435 35 S N -0.942 114.670 115.700 -0.147 0.000 2.428 35 S HA -0.009 4.465 4.470 0.005 0.000 0.230 35 S C 0.183 174.422 174.600 -0.602 0.000 1.014 35 S CA 0.855 58.791 58.200 -0.440 0.000 0.957 35 S CB 0.009 62.800 63.200 -0.681 0.000 0.784 35 S HN 0.178 nan 8.310 nan 0.000 0.499 36 F N 0.695 120.685 119.950 0.067 0.000 2.660 36 F HA 0.383 4.914 4.527 0.006 0.000 0.352 36 F C -2.281 173.588 175.800 0.115 0.000 1.257 36 F CA -2.507 55.539 58.000 0.077 0.000 1.200 36 F CB 1.188 40.230 39.000 0.069 0.000 1.473 36 F HN -0.067 nan 8.300 nan 0.000 0.561 37 P HA -0.154 nan 4.420 nan 0.000 0.221 37 P C 1.750 179.171 177.300 0.201 0.000 1.145 37 P CA 1.539 64.758 63.100 0.198 0.000 0.795 37 P CB -0.195 31.577 31.700 0.120 0.000 0.775 38 T N -2.940 111.732 114.554 0.197 0.000 2.833 38 T HA -0.167 4.187 4.350 0.005 0.000 0.269 38 T C 1.718 176.532 174.700 0.190 0.000 1.054 38 T CA 2.046 64.235 62.100 0.149 0.000 1.135 38 T CB -1.915 67.031 68.868 0.131 0.000 0.869 38 T HN 0.255 nan 8.240 nan 0.000 0.466 39 T N 0.021 114.755 114.554 0.300 0.000 2.977 39 T HA 0.025 4.378 4.350 0.005 0.000 0.271 39 T C 1.773 176.811 174.700 0.563 0.000 1.105 39 T CA 0.701 63.074 62.100 0.455 0.000 1.116 39 T CB -0.477 68.639 68.868 0.412 0.000 0.878 39 T HN 0.447 nan 8.240 nan 0.000 0.509 40 K N 1.234 121.873 120.400 0.398 0.000 2.365 40 K HA -0.040 4.284 4.320 0.005 0.000 0.199 40 K C 2.635 179.336 176.600 0.168 0.000 1.045 40 K CA 1.435 57.898 56.287 0.293 0.000 0.962 40 K CB -0.429 32.143 32.500 0.121 0.000 0.759 40 K HN 0.697 nan 8.250 nan 0.000 0.469 41 T N -1.447 113.132 114.554 0.042 0.000 2.897 41 T HA -0.182 4.171 4.350 0.005 0.000 0.271 41 T C 1.536 176.090 174.700 -0.243 0.000 1.084 41 T CA 1.020 63.032 62.100 -0.145 0.000 1.123 41 T CB -0.376 68.321 68.868 -0.286 0.000 0.865 41 T HN 0.173 nan 8.240 nan 0.000 0.496 42 Y N 0.253 120.562 120.300 0.016 0.000 2.546 42 Y HA 0.392 4.946 4.550 0.006 0.000 0.287 42 Y C 0.421 176.025 175.900 -0.494 0.000 1.158 42 Y CA -0.775 57.174 58.100 -0.252 0.000 1.307 42 Y CB -0.063 38.141 38.460 -0.426 0.000 1.036 42 Y HN 0.260 nan 8.280 nan 0.000 0.532 43 F N -0.223 119.720 119.950 -0.012 0.000 2.623 43 F HA 0.344 4.874 4.527 0.006 0.000 0.361 43 F C -1.914 173.820 175.800 -0.109 0.000 1.469 43 F CA -2.204 55.654 58.000 -0.237 0.000 1.126 43 F CB 0.618 39.253 39.000 -0.608 0.000 1.221 43 F HN -0.126 nan 8.300 nan 0.000 0.536 44 P HA -0.172 nan 4.420 nan 0.000 0.218 44 P C 1.279 178.708 177.300 0.215 0.000 1.152 44 P CA 1.548 64.737 63.100 0.149 0.000 0.826 44 P CB -0.181 31.586 31.700 0.110 0.000 0.790 45 H N -2.045 117.106 119.070 0.135 0.000 2.612 45 H HA 0.185 4.744 4.556 0.005 0.000 0.285 45 H C -0.432 175.108 175.328 0.353 0.000 1.066 45 H CA -0.361 55.799 56.048 0.188 0.000 1.180 45 H CB -1.242 28.615 29.762 0.159 0.000 1.312 45 H HN 0.031 nan 8.280 nan 0.000 0.606 46 F N 1.111 120.936 119.950 -0.208 0.000 2.538 46 F HA 0.261 4.791 4.527 0.004 0.000 0.325 46 F C 0.183 175.903 175.800 -0.133 0.000 1.066 46 F CA -1.794 56.080 58.000 -0.211 0.000 0.946 46 F CB 1.775 40.633 39.000 -0.238 0.000 1.199 46 F HN 0.008 nan 8.300 nan 0.000 0.473 47 D N 3.011 123.402 120.400 -0.014 0.000 2.359 47 D HA 0.246 4.890 4.640 0.005 0.000 0.230 47 D C -0.208 176.083 176.300 -0.016 0.000 1.118 47 D CA -0.008 53.977 54.000 -0.026 0.000 0.844 47 D CB 0.692 41.457 40.800 -0.058 0.000 1.059 47 D HN 0.503 nan 8.370 nan 0.000 0.493 48 L N 3.032 124.232 121.223 -0.038 0.000 2.912 48 L HA 0.152 4.495 4.340 0.005 0.000 0.240 48 L C 0.778 177.650 176.870 0.003 0.000 1.262 48 L CA -0.395 54.394 54.840 -0.085 0.000 1.058 48 L CB -0.078 41.803 42.059 -0.297 0.000 1.383 48 L HN 0.209 nan 8.230 nan 0.000 0.512 49 S N -2.231 113.486 115.700 0.028 0.000 2.614 49 S HA 0.177 4.651 4.470 0.005 0.000 0.265 49 S C 0.064 174.740 174.600 0.127 0.000 1.303 49 S CA -0.691 57.548 58.200 0.065 0.000 1.000 49 S CB 0.705 63.930 63.200 0.041 0.000 0.935 49 S HN 0.281 nan 8.310 nan 0.000 0.551 50 H N 0.800 119.888 119.070 0.030 0.000 3.140 50 H HA 0.246 4.805 4.556 0.005 0.000 0.316 50 H C 1.611 176.960 175.328 0.035 0.000 0.986 50 H CA 0.994 57.064 56.048 0.038 0.000 1.397 50 H CB -0.602 29.177 29.762 0.028 0.000 1.377 50 H HN 1.113 nan 8.280 nan 0.000 0.585 51 G N 3.837 112.685 108.800 0.080 0.000 2.269 51 G HA2 -0.303 3.660 3.960 0.005 0.000 0.277 51 G HA3 -0.303 3.660 3.960 0.005 0.000 0.277 51 G C 0.503 175.371 174.900 -0.054 0.000 1.008 51 G CA 0.949 45.988 45.100 -0.101 0.000 0.774 51 G HN 1.036 nan 8.290 nan 0.000 0.511 52 S N -0.992 114.711 115.700 0.004 0.000 2.617 52 S HA 0.726 5.200 4.470 0.005 0.000 0.269 52 S C 1.732 176.327 174.600 -0.008 0.000 1.292 52 S CA 0.451 58.645 58.200 -0.011 0.000 1.010 52 S CB 1.747 64.944 63.200 -0.006 0.000 0.944 52 S HN 1.585 nan 8.310 nan 0.000 0.536 53 A N 1.703 124.500 122.820 -0.038 0.000 2.014 53 A HA -0.023 4.301 4.320 0.005 0.000 0.218 53 A C 2.262 179.806 177.584 -0.066 0.000 1.163 53 A CA 1.180 53.191 52.037 -0.044 0.000 0.652 53 A CB -0.810 18.158 19.000 -0.054 0.000 0.808 53 A HN 0.935 nan 8.150 nan 0.000 0.449 54 Q N -0.499 119.210 119.800 -0.151 0.000 2.079 54 Q HA -0.108 4.235 4.340 0.005 0.000 0.200 54 Q C 2.142 178.134 176.000 -0.014 0.000 0.974 54 Q CA 1.635 57.243 55.803 -0.324 0.000 0.840 54 Q CB -0.338 27.900 28.738 -0.832 0.000 0.898 54 Q HN 0.491 nan 8.270 nan 0.000 0.430 55 V N 1.266 121.260 119.914 0.133 0.000 2.307 55 V HA -0.245 3.879 4.120 0.005 0.000 0.245 55 V C 2.184 178.395 176.094 0.194 0.000 1.045 55 V CA 1.623 64.097 62.300 0.289 0.000 1.024 55 V CB -0.457 31.536 31.823 0.285 0.000 0.651 55 V HN 0.286 nan 8.190 nan 0.000 0.449 56 K N -0.023 120.443 120.400 0.111 0.000 2.034 56 K HA -0.233 4.091 4.320 0.005 0.000 0.214 56 K C 2.146 178.793 176.600 0.079 0.000 1.051 56 K CA 1.915 58.247 56.287 0.074 0.000 0.931 56 K CB -0.704 31.817 32.500 0.035 0.000 0.715 56 K HN 0.575 nan 8.250 nan 0.000 0.446 57 G N -0.567 108.284 108.800 0.085 0.000 2.394 57 G HA2 -0.260 3.703 3.960 0.005 0.000 0.215 57 G HA3 -0.260 3.703 3.960 0.005 0.000 0.215 57 G C 1.276 176.281 174.900 0.176 0.000 1.165 57 G CA 0.922 46.080 45.100 0.096 0.000 0.784 57 G HN 0.357 nan 8.290 nan 0.000 0.535 58 H N 0.949 120.111 119.070 0.154 0.000 2.521 58 H HA 0.066 4.624 4.556 0.004 0.000 0.286 58 H C 2.525 177.966 175.328 0.189 0.000 1.034 58 H CA 1.145 57.339 56.048 0.243 0.000 1.278 58 H CB -0.375 29.660 29.762 0.455 0.000 1.386 58 H HN 0.232 nan 8.280 nan 0.000 0.567 59 G N 0.006 108.852 108.800 0.076 0.000 2.408 59 G HA2 -0.248 3.716 3.960 0.005 0.000 0.217 59 G HA3 -0.248 3.716 3.960 0.005 0.000 0.217 59 G C 1.648 176.546 174.900 -0.004 0.000 1.150 59 G CA 0.544 45.651 45.100 0.011 0.000 0.776 59 G HN 0.402 nan 8.290 nan 0.000 0.542 60 K N 0.204 120.616 120.400 0.020 0.000 2.400 60 K HA 0.134 4.457 4.320 0.005 0.000 0.194 60 K C 2.173 178.794 176.600 0.034 0.000 1.033 60 K CA 0.170 56.473 56.287 0.027 0.000 1.021 60 K CB -0.002 32.513 32.500 0.025 0.000 0.808 60 K HN 0.177 nan 8.250 nan 0.000 0.505 61 K N 0.000 120.410 120.400 0.016 0.000 2.116 61 K HA -0.030 4.293 4.320 0.005 0.000 0.203 61 K C 1.872 178.478 176.600 0.010 0.000 1.052 61 K CA 0.782 57.093 56.287 0.040 0.000 0.952 61 K CB 0.248 32.811 32.500 0.105 0.000 0.729 61 K HN -0.067 nan 8.250 nan 0.000 0.446 62 V N 1.347 121.220 119.914 -0.069 0.000 2.255 62 V HA -0.205 3.918 4.120 0.005 0.000 0.243 62 V C 2.335 178.462 176.094 0.055 0.000 1.038 62 V CA 2.058 64.340 62.300 -0.030 0.000 1.008 62 V CB -0.692 31.079 31.823 -0.086 0.000 0.645 62 V HN 0.314 nan 8.190 nan 0.000 0.449 63 A N -0.007 122.874 122.820 0.101 0.000 1.940 63 A HA -0.300 4.023 4.320 0.005 0.000 0.219 63 A C 1.916 179.640 177.584 0.232 0.000 1.176 63 A CA 2.355 54.532 52.037 0.233 0.000 0.631 63 A CB -0.759 18.377 19.000 0.226 0.000 0.814 63 A HN 0.567 nan 8.150 nan 0.000 0.446 64 D N -0.262 120.222 120.400 0.139 0.000 2.117 64 D HA 0.005 4.648 4.640 0.005 0.000 0.197 64 D C 2.239 178.593 176.300 0.089 0.000 0.987 64 D CA 1.454 55.526 54.000 0.121 0.000 0.829 64 D CB -0.304 40.544 40.800 0.081 0.000 0.961 64 D HN 0.424 nan 8.370 nan 0.000 0.460 65 A N 0.311 123.169 122.820 0.062 0.000 1.902 65 A HA -0.129 4.195 4.320 0.005 0.000 0.217 65 A C 2.282 179.863 177.584 -0.006 0.000 1.181 65 A CA 0.924 52.976 52.037 0.025 0.000 0.623 65 A CB -0.756 18.261 19.000 0.028 0.000 0.818 65 A HN 0.207 nan 8.150 nan 0.000 0.443 66 L N -0.773 120.448 121.223 -0.003 0.000 1.970 66 L HA -0.209 4.135 4.340 0.005 0.000 0.212 66 L C 2.844 179.625 176.870 -0.148 0.000 1.071 66 L CA 1.989 56.766 54.840 -0.105 0.000 0.751 66 L CB -1.338 40.596 42.059 -0.209 0.000 0.889 66 L HN 0.364 nan 8.230 nan 0.000 0.432 67 T N -0.216 114.340 114.554 0.003 0.000 2.649 67 T HA -0.297 4.056 4.350 0.005 0.000 0.268 67 T C 1.610 176.342 174.700 0.054 0.000 1.036 67 T CA 2.212 64.382 62.100 0.115 0.000 1.157 67 T CB -0.588 68.476 68.868 0.327 0.000 0.861 67 T HN 0.400 nan 8.240 nan 0.000 0.445 68 N N 1.606 120.330 118.700 0.040 0.000 2.166 68 N HA -0.040 4.703 4.740 0.005 0.000 0.186 68 N C 1.878 177.371 175.510 -0.029 0.000 1.019 68 N CA 1.549 54.600 53.050 0.002 0.000 0.856 68 N CB -0.498 37.950 38.487 -0.065 0.000 0.993 68 N HN 0.384 nan 8.380 nan 0.000 0.426 69 A N 0.021 122.824 122.820 -0.028 0.000 1.933 69 A HA -0.023 4.301 4.320 0.005 0.000 0.218 69 A C 2.409 180.074 177.584 0.135 0.000 1.175 69 A CA 1.484 53.534 52.037 0.022 0.000 0.628 69 A CB -0.809 18.194 19.000 0.004 0.000 0.814 69 A HN 0.202 nan 8.150 nan 0.000 0.444 70 V N -0.174 119.767 119.914 0.046 0.000 2.244 70 V HA -0.229 3.894 4.120 0.005 0.000 0.244 70 V C 3.076 179.207 176.094 0.061 0.000 1.042 70 V CA 1.897 64.165 62.300 -0.054 0.000 1.006 70 V CB -1.257 30.414 31.823 -0.253 0.000 0.641 70 V HN 0.600 nan 8.190 nan 0.000 0.446 71 A N -0.536 122.363 122.820 0.133 0.000 1.986 71 A HA -0.268 4.055 4.320 0.005 0.000 0.220 71 A C 1.756 179.449 177.584 0.182 0.000 1.171 71 A CA 2.341 54.484 52.037 0.178 0.000 0.640 71 A CB -0.670 18.479 19.000 0.249 0.000 0.811 71 A HN 0.773 nan 8.150 nan 0.000 0.451 72 H N -2.074 117.009 119.070 0.022 0.000 2.542 72 H HA 0.268 4.826 4.556 0.004 0.000 0.283 72 H C 1.435 176.782 175.328 0.031 0.000 1.059 72 H CA -0.039 56.023 56.048 0.022 0.000 1.162 72 H CB -0.331 29.442 29.762 0.019 0.000 1.539 72 H HN 0.143 nan 8.280 nan 0.000 0.543 73 V N 0.756 120.765 119.914 0.158 0.000 2.352 73 V HA -0.360 3.763 4.120 0.005 0.000 0.263 73 V C 1.292 177.444 176.094 0.097 0.000 1.103 73 V CA 2.482 64.866 62.300 0.139 0.000 1.099 73 V CB -0.023 31.851 31.823 0.086 0.000 0.685 73 V HN 0.486 nan 8.190 nan 0.000 0.455 74 D N -0.853 119.589 120.400 0.069 0.000 2.336 74 D HA 0.054 4.697 4.640 0.005 0.000 0.229 74 D C 0.667 176.994 176.300 0.045 0.000 1.061 74 D CA 1.024 55.049 54.000 0.042 0.000 0.875 74 D CB 0.185 40.995 40.800 0.017 0.000 0.904 74 D HN 0.683 nan 8.370 nan 0.000 0.525 75 D N -0.616 119.827 120.400 0.072 0.000 3.484 75 D HA 0.056 4.699 4.640 0.005 0.000 0.315 75 D C 1.359 177.700 176.300 0.068 0.000 1.516 75 D CA -0.083 53.956 54.000 0.064 0.000 0.755 75 D CB -0.291 40.552 40.800 0.073 0.000 1.306 75 D HN -0.137 nan 8.370 nan 0.000 0.615 76 M N -0.045 119.580 119.600 0.042 0.000 2.144 76 M HA -0.062 4.421 4.480 0.005 0.000 0.260 76 M C -0.900 175.386 176.300 -0.024 0.000 1.067 76 M CA 1.796 57.098 55.300 0.004 0.000 1.095 76 M CB -1.037 31.542 32.600 -0.035 0.000 1.365 76 M HN 0.115 nan 8.290 nan 0.000 0.406 77 P HA -0.123 nan 4.420 nan 0.000 0.214 77 P C 0.731 178.026 177.300 -0.009 0.000 1.163 77 P CA 1.455 64.541 63.100 -0.023 0.000 0.883 77 P CB -0.142 31.549 31.700 -0.016 0.000 0.788 78 N N -0.792 117.914 118.700 0.011 0.000 2.120 78 N HA -0.126 4.617 4.740 0.005 0.000 0.188 78 N C 1.663 177.178 175.510 0.008 0.000 1.024 78 N CA 1.458 54.520 53.050 0.021 0.000 0.852 78 N CB -0.783 37.731 38.487 0.045 0.000 1.003 78 N HN 0.015 nan 8.380 nan 0.000 0.424 79 A N -0.550 122.266 122.820 -0.008 0.000 2.121 79 A HA 0.052 4.375 4.320 0.005 0.000 0.218 79 A C 1.613 179.131 177.584 -0.109 0.000 1.154 79 A CA 0.940 52.913 52.037 -0.108 0.000 0.679 79 A CB -0.128 18.738 19.000 -0.222 0.000 0.795 79 A HN 0.274 nan 8.150 nan 0.000 0.458 80 L N -0.899 120.287 121.223 -0.062 0.000 2.920 80 L HA 0.027 4.370 4.340 0.005 0.000 0.257 80 L C 2.360 179.223 176.870 -0.012 0.000 1.150 80 L CA 0.705 55.515 54.840 -0.049 0.000 0.959 80 L CB 0.123 42.139 42.059 -0.072 0.000 1.321 80 L HN 0.437 nan 8.230 nan 0.000 0.555 81 S N 1.383 117.080 115.700 -0.005 0.000 2.408 81 S HA -0.394 4.079 4.470 0.005 0.000 0.241 81 S C 2.111 176.732 174.600 0.036 0.000 1.080 81 S CA 1.756 59.965 58.200 0.015 0.000 1.109 81 S CB -0.628 62.580 63.200 0.013 0.000 0.966 81 S HN 0.407 nan 8.310 nan 0.000 0.449 82 A N 2.175 125.015 122.820 0.035 0.000 1.851 82 A HA 0.086 4.409 4.320 0.005 0.000 0.216 82 A C 2.474 180.114 177.584 0.093 0.000 1.195 82 A CA 1.694 53.764 52.037 0.054 0.000 0.622 82 A CB -1.039 17.988 19.000 0.045 0.000 0.831 82 A HN 0.577 nan 8.150 nan 0.000 0.444 83 L N -0.433 120.851 121.223 0.103 0.000 2.265 83 L HA -0.156 4.188 4.340 0.005 0.000 0.215 83 L C 2.862 179.882 176.870 0.250 0.000 1.117 83 L CA 1.359 56.316 54.840 0.195 0.000 0.782 83 L CB -0.364 41.770 42.059 0.125 0.000 0.914 83 L HN 0.539 nan 8.230 nan 0.000 0.441 84 S N -0.313 115.463 115.700 0.127 0.000 2.357 84 S HA -0.161 4.312 4.470 0.005 0.000 0.221 84 S C 1.502 176.211 174.600 0.181 0.000 1.031 84 S CA 1.154 59.419 58.200 0.109 0.000 0.982 84 S CB -0.053 63.174 63.200 0.046 0.000 0.853 84 S HN 0.399 nan 8.310 nan 0.000 0.458 85 D N 0.834 121.341 120.400 0.177 0.000 2.371 85 D HA 0.005 4.649 4.640 0.005 0.000 0.221 85 D C 1.517 177.951 176.300 0.223 0.000 0.986 85 D CA 0.294 54.440 54.000 0.243 0.000 0.899 85 D CB 0.020 40.880 40.800 0.100 0.000 0.902 85 D HN 0.338 nan 8.370 nan 0.000 0.530 86 L N -0.677 120.653 121.223 0.179 0.000 2.253 86 L HA 0.049 4.392 4.340 0.005 0.000 0.205 86 L C 1.621 178.502 176.870 0.019 0.000 1.078 86 L CA 1.398 56.290 54.840 0.086 0.000 0.805 86 L CB -0.034 42.050 42.059 0.041 0.000 0.963 86 L HN -0.108 nan 8.230 nan 0.000 0.459 87 H N -1.220 117.910 119.070 0.100 0.000 2.535 87 H HA 0.285 4.843 4.556 0.003 0.000 0.273 87 H C 1.939 177.322 175.328 0.092 0.000 0.983 87 H CA 0.894 57.010 56.048 0.115 0.000 1.238 87 H CB 0.171 30.063 29.762 0.217 0.000 1.412 87 H HN 0.438 nan 8.280 nan 0.000 0.562 88 A N -0.536 122.377 122.820 0.155 0.000 2.014 88 A HA 0.029 4.353 4.320 0.005 0.000 0.210 88 A C 1.350 178.772 177.584 -0.270 0.000 1.188 88 A CA 0.700 52.714 52.037 -0.039 0.000 0.731 88 A CB 0.187 19.105 19.000 -0.138 0.000 0.858 88 A HN 0.423 nan 8.150 nan 0.000 0.464 89 H N -2.080 117.034 119.070 0.073 0.000 2.926 89 H HA 0.184 4.746 4.556 0.010 0.000 0.249 89 H C 1.598 176.934 175.328 0.013 0.000 0.963 89 H CA 0.616 56.683 56.048 0.031 0.000 1.158 89 H CB 0.345 30.118 29.762 0.019 0.000 1.445 89 H HN 0.331 nan 8.280 nan 0.000 0.452 90 K N 1.457 121.934 120.400 0.128 0.000 2.137 90 K HA 0.048 4.371 4.320 0.005 0.000 0.202 90 K C 1.651 178.257 176.600 0.011 0.000 1.052 90 K CA 0.600 56.916 56.287 0.049 0.000 0.961 90 K CB 0.396 32.910 32.500 0.022 0.000 0.741 90 K HN 0.145 nan 8.250 nan 0.000 0.452 91 L N -0.109 121.111 121.223 -0.005 0.000 2.500 91 L HA 0.272 4.616 4.340 0.005 0.000 0.219 91 L C 0.689 177.594 176.870 0.057 0.000 1.057 91 L CA 0.451 55.281 54.840 -0.017 0.000 0.854 91 L CB 0.071 42.052 42.059 -0.131 0.000 1.078 91 L HN 0.113 nan 8.230 nan 0.000 0.480 92 A N 0.842 123.709 122.820 0.078 0.000 2.519 92 A HA -0.140 4.183 4.320 0.005 0.000 0.297 92 A C 0.166 177.904 177.584 0.257 0.000 1.472 92 A CA 0.115 52.247 52.037 0.158 0.000 0.739 92 A CB -2.358 16.688 19.000 0.076 0.000 1.096 92 A HN 0.057 nan 8.150 nan 0.000 0.414 93 V N 2.403 122.416 119.914 0.166 0.000 2.508 93 V HA 0.158 4.281 4.120 0.005 0.000 0.281 93 V C 1.078 177.276 176.094 0.172 0.000 1.041 93 V CA 0.079 62.377 62.300 -0.005 0.000 1.016 93 V CB 1.228 32.943 31.823 -0.180 0.000 0.984 93 V HN 0.746 nan 8.190 nan 0.000 0.478 94 D N 6.925 127.438 120.400 0.189 0.000 2.458 94 D HA 0.045 4.688 4.640 0.005 0.000 0.243 94 D C -1.583 174.721 176.300 0.007 0.000 1.146 94 D CA -1.269 52.774 54.000 0.071 0.000 0.877 94 D CB 1.951 42.866 40.800 0.191 0.000 1.176 94 D HN 0.244 nan 8.370 nan 0.000 0.461 95 P HA -0.139 nan 4.420 nan 0.000 0.218 95 P C 1.488 178.837 177.300 0.082 0.000 1.146 95 P CA 0.497 63.566 63.100 -0.052 0.000 0.813 95 P CB 0.276 31.818 31.700 -0.264 0.000 0.778 96 V N -0.527 119.393 119.914 0.010 0.000 2.626 96 V HA -0.220 3.903 4.120 0.005 0.000 0.252 96 V C 1.715 177.795 176.094 -0.023 0.000 1.067 96 V CA 1.884 64.177 62.300 -0.011 0.000 1.081 96 V CB -1.502 30.309 31.823 -0.020 0.000 0.686 96 V HN 0.173 nan 8.190 nan 0.000 0.468 97 N N -0.224 118.472 118.700 -0.006 0.000 2.396 97 N HA -0.055 4.688 4.740 0.005 0.000 0.180 97 N C 1.529 176.935 175.510 -0.174 0.000 1.028 97 N CA 0.952 53.938 53.050 -0.106 0.000 0.893 97 N CB -0.239 38.158 38.487 -0.150 0.000 0.967 97 N HN 0.425 nan 8.380 nan 0.000 0.440 98 F N 1.343 121.221 119.950 -0.119 0.000 2.186 98 F HA -0.001 4.529 4.527 0.004 0.000 0.299 98 F C 2.043 177.784 175.800 -0.097 0.000 1.090 98 F CA 0.949 58.881 58.000 -0.113 0.000 1.307 98 F CB -0.096 38.820 39.000 -0.140 0.000 1.019 98 F HN -0.089 nan 8.300 nan 0.000 0.489 99 K N 0.191 120.625 120.400 0.056 0.000 2.281 99 K HA -0.141 4.182 4.320 0.005 0.000 0.203 99 K C 1.847 178.426 176.600 -0.034 0.000 1.046 99 K CA 1.024 57.312 56.287 0.002 0.000 0.938 99 K CB -0.258 32.218 32.500 -0.040 0.000 0.737 99 K HN 0.343 nan 8.250 nan 0.000 0.458 100 L N -0.151 120.999 121.223 -0.123 0.000 2.102 100 L HA -0.093 4.250 4.340 0.005 0.000 0.202 100 L C 2.265 179.135 176.870 -0.001 0.000 1.076 100 L CA 0.235 54.957 54.840 -0.196 0.000 0.761 100 L CB -0.409 41.361 42.059 -0.482 0.000 0.921 100 L HN 0.103 nan 8.230 nan 0.000 0.444 101 L N -0.346 120.848 121.223 -0.049 0.000 2.083 101 L HA -0.155 4.188 4.340 0.005 0.000 0.209 101 L C 2.532 179.420 176.870 0.030 0.000 1.083 101 L CA 1.683 56.503 54.840 -0.034 0.000 0.752 101 L CB -0.457 41.533 42.059 -0.115 0.000 0.899 101 L HN 0.078 nan 8.230 nan 0.000 0.433 102 S N -1.384 114.351 115.700 0.057 0.000 2.356 102 S HA -0.257 4.216 4.470 0.005 0.000 0.223 102 S C 1.932 176.615 174.600 0.139 0.000 1.032 102 S CA 1.354 59.610 58.200 0.094 0.000 1.005 102 S CB -0.561 62.693 63.200 0.091 0.000 0.867 102 S HN 0.781 nan 8.310 nan 0.000 0.449 103 H N 0.559 119.672 119.070 0.071 0.000 2.352 103 H HA -0.102 4.457 4.556 0.005 0.000 0.299 103 H C 2.106 177.496 175.328 0.102 0.000 1.097 103 H CA 1.952 58.063 56.048 0.105 0.000 1.311 103 H CB -0.729 29.107 29.762 0.122 0.000 1.377 103 H HN 0.379 nan 8.280 nan 0.000 0.504 104 C N -0.042 119.273 119.300 0.024 0.000 2.440 104 C HA -0.041 4.422 4.460 0.005 0.000 0.278 104 C C 2.779 177.735 174.990 -0.057 0.000 1.295 104 C CA 0.361 59.342 59.018 -0.062 0.000 1.738 104 C CB -1.059 26.708 27.740 0.044 0.000 1.987 104 C HN 0.547 nan 8.230 nan 0.000 0.492 105 L N 0.724 121.958 121.223 0.017 0.000 2.042 105 L HA -0.116 4.227 4.340 0.005 0.000 0.210 105 L C 2.301 179.208 176.870 0.061 0.000 1.076 105 L CA 1.818 56.702 54.840 0.072 0.000 0.749 105 L CB -1.266 40.873 42.059 0.132 0.000 0.893 105 L HN 0.359 nan 8.230 nan 0.000 0.432 106 L N -2.099 119.145 121.223 0.036 0.000 2.156 106 L HA -0.151 4.192 4.340 0.005 0.000 0.208 106 L C 2.388 179.171 176.870 -0.146 0.000 1.095 106 L CA 0.312 55.187 54.840 0.058 0.000 0.770 106 L CB -0.409 41.706 42.059 0.094 0.000 0.914 106 L HN 0.027 nan 8.230 nan 0.000 0.439 107 V N -0.657 119.106 119.914 -0.253 0.000 2.548 107 V HA -0.221 3.902 4.120 0.005 0.000 0.249 107 V C 2.453 178.397 176.094 -0.250 0.000 1.055 107 V CA 2.141 64.250 62.300 -0.318 0.000 1.065 107 V CB -0.408 31.211 31.823 -0.340 0.000 0.681 107 V HN 0.474 nan 8.190 nan 0.000 0.462 108 T N 0.101 114.558 114.554 -0.162 0.000 2.851 108 T HA -0.004 4.350 4.350 0.005 0.000 0.262 108 T C 1.896 176.474 174.700 -0.204 0.000 1.043 108 T CA 1.110 63.126 62.100 -0.139 0.000 1.140 108 T CB -0.164 68.636 68.868 -0.114 0.000 0.872 108 T HN 0.245 nan 8.240 nan 0.000 0.446 109 L N 1.051 122.187 121.223 -0.144 0.000 1.970 109 L HA -0.135 4.208 4.340 0.005 0.000 0.212 109 L C 3.130 179.900 176.870 -0.167 0.000 1.071 109 L CA 1.439 56.224 54.840 -0.093 0.000 0.751 109 L CB -0.823 41.334 42.059 0.165 0.000 0.889 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N 0.023 122.585 122.820 -0.431 0.000 1.927 110 A HA -0.297 4.026 4.320 0.005 0.000 0.220 110 A C 2.400 179.675 177.584 -0.515 0.000 1.185 110 A CA 2.256 53.703 52.037 -0.983 0.000 0.639 110 A CB -0.808 17.265 19.000 -1.544 0.000 0.820 110 A HN 0.487 nan 8.150 nan 0.000 0.451 111 A N -2.479 120.113 122.820 -0.380 0.000 2.067 111 A HA -0.029 4.294 4.320 0.005 0.000 0.217 111 A C 1.934 179.287 177.584 -0.384 0.000 1.156 111 A CA 1.226 53.057 52.037 -0.345 0.000 0.683 111 A CB -0.561 18.239 19.000 -0.332 0.000 0.808 111 A HN 0.717 nan 8.150 nan 0.000 0.455 112 H N -1.410 117.469 119.070 -0.318 0.000 2.557 112 H HA 0.286 4.846 4.556 0.006 0.000 0.281 112 H C 0.050 175.282 175.328 -0.161 0.000 0.990 112 H CA 0.397 56.275 56.048 -0.283 0.000 1.278 112 H CB 0.362 29.798 29.762 -0.542 0.000 1.451 112 H HN 0.273 nan 8.280 nan 0.000 0.516 113 L N 2.656 123.878 121.223 -0.002 0.000 2.719 113 L HA 0.196 4.540 4.340 0.005 0.000 0.236 113 L C -1.873 175.032 176.870 0.059 0.000 1.221 113 L CA -1.441 53.425 54.840 0.043 0.000 1.048 113 L CB 1.161 43.275 42.059 0.092 0.000 1.364 113 L HN -0.031 nan 8.230 nan 0.000 0.447 114 P HA -0.160 nan 4.420 nan 0.000 0.215 114 P C 1.589 178.921 177.300 0.053 0.000 1.157 114 P CA 1.185 64.289 63.100 0.007 0.000 0.863 114 P CB 0.426 32.106 31.700 -0.033 0.000 0.787 115 A N -0.320 122.524 122.820 0.039 0.000 1.930 115 A HA -0.178 4.145 4.320 0.005 0.000 0.217 115 A C 2.038 179.659 177.584 0.063 0.000 1.175 115 A CA 1.613 53.675 52.037 0.042 0.000 0.627 115 A CB -1.134 17.880 19.000 0.024 0.000 0.815 115 A HN 0.105 nan 8.150 nan 0.000 0.443 116 E N -1.344 118.902 120.200 0.077 0.000 2.285 116 E HA 0.062 4.416 4.350 0.005 0.000 0.194 116 E C 0.134 176.797 176.600 0.105 0.000 0.997 116 E CA 0.054 56.501 56.400 0.078 0.000 0.845 116 E CB -0.173 29.568 29.700 0.069 0.000 0.782 116 E HN 0.543 nan 8.360 nan 0.000 0.491 117 F N 2.530 122.483 119.950 0.004 0.000 2.679 117 F HA 0.054 4.584 4.527 0.005 0.000 0.351 117 F C 0.496 176.316 175.800 0.034 0.000 1.279 117 F CA -0.277 57.729 58.000 0.010 0.000 1.227 117 F CB -0.417 38.566 39.000 -0.028 0.000 1.623 117 F HN -0.172 nan 8.300 nan 0.000 0.666 118 T N 1.277 115.800 114.554 -0.051 0.000 2.847 118 T HA 0.311 4.664 4.350 0.005 0.000 0.279 118 T C -1.755 172.915 174.700 -0.050 0.000 0.984 118 T CA -1.839 60.257 62.100 -0.006 0.000 0.988 118 T CB 1.375 70.235 68.868 -0.013 0.000 1.040 118 T HN 0.120 nan 8.240 nan 0.000 0.528 119 P HA 0.128 nan 4.420 nan 0.000 0.226 119 P C 1.103 178.378 177.300 -0.043 0.000 1.153 119 P CA 0.663 63.770 63.100 0.010 0.000 0.777 119 P CB -0.173 31.541 31.700 0.023 0.000 0.794 120 A N -1.007 121.784 122.820 -0.048 0.000 1.956 120 A HA 0.001 4.324 4.320 0.005 0.000 0.212 120 A C 2.134 179.674 177.584 -0.072 0.000 1.188 120 A CA 0.886 52.892 52.037 -0.051 0.000 0.675 120 A CB -1.140 17.840 19.000 -0.034 0.000 0.845 120 A HN -0.006 nan 8.150 nan 0.000 0.455 121 V N -0.430 119.417 119.914 -0.111 0.000 2.407 121 V HA -0.224 3.899 4.120 0.005 0.000 0.245 121 V C 2.343 178.303 176.094 -0.224 0.000 1.041 121 V CA 2.053 64.263 62.300 -0.150 0.000 1.040 121 V CB -1.053 30.673 31.823 -0.162 0.000 0.671 121 V HN 0.837 nan 8.190 nan 0.000 0.455 122 H N 0.601 119.344 119.070 -0.544 0.000 2.265 122 H HA -0.233 4.326 4.556 0.005 0.000 0.295 122 H C 2.289 177.492 175.328 -0.208 0.000 1.084 122 H CA 1.745 57.425 56.048 -0.614 0.000 1.261 122 H CB 0.023 29.485 29.762 -0.501 0.000 1.360 122 H HN 0.390 nan 8.280 nan 0.000 0.487 123 A N 0.215 122.995 122.820 -0.067 0.000 1.892 123 A HA -0.227 4.097 4.320 0.005 0.000 0.218 123 A C 2.638 180.221 177.584 -0.003 0.000 1.188 123 A CA 2.108 54.095 52.037 -0.084 0.000 0.631 123 A CB -1.046 17.897 19.000 -0.094 0.000 0.822 123 A HN 0.529 nan 8.150 nan 0.000 0.447 124 S N -0.353 115.342 115.700 -0.007 0.000 2.348 124 S HA -0.100 4.373 4.470 0.005 0.000 0.221 124 S C 1.834 176.482 174.600 0.080 0.000 1.033 124 S CA 1.445 59.658 58.200 0.021 0.000 1.010 124 S CB -0.507 62.688 63.200 -0.008 0.000 0.891 124 S HN 0.491 nan 8.310 nan 0.000 0.442 125 L N 1.072 122.340 121.223 0.075 0.000 2.129 125 L HA -0.217 4.126 4.340 0.005 0.000 0.212 125 L C 2.284 179.290 176.870 0.227 0.000 1.087 125 L CA 1.534 56.470 54.840 0.161 0.000 0.757 125 L CB -0.495 41.650 42.059 0.142 0.000 0.896 125 L HN 0.334 nan 8.230 nan 0.000 0.434 126 D N -0.150 120.361 120.400 0.185 0.000 2.123 126 D HA -0.167 4.476 4.640 0.005 0.000 0.200 126 D C 2.176 178.540 176.300 0.107 0.000 0.976 126 D CA 1.117 55.217 54.000 0.166 0.000 0.831 126 D CB 0.178 41.075 40.800 0.161 0.000 0.974 126 D HN 0.031 nan 8.370 nan 0.000 0.469 127 K N -0.988 119.466 120.400 0.090 0.000 2.147 127 K HA -0.098 4.226 4.320 0.005 0.000 0.205 127 K C 1.807 178.456 176.600 0.081 0.000 1.049 127 K CA 0.827 57.150 56.287 0.061 0.000 0.936 127 K CB -0.233 32.295 32.500 0.047 0.000 0.722 127 K HN 0.178 nan 8.250 nan 0.000 0.446 128 F N 1.319 121.258 119.950 -0.019 0.000 2.039 128 F HA -0.133 4.396 4.527 0.005 0.000 0.294 128 F C 1.619 177.390 175.800 -0.048 0.000 1.130 128 F CA 1.339 59.314 58.000 -0.041 0.000 1.189 128 F CB -0.415 38.554 39.000 -0.051 0.000 0.983 128 F HN -0.136 nan 8.300 nan 0.000 0.471 129 L N 0.269 121.429 121.223 -0.104 0.000 2.129 129 L HA -0.248 4.096 4.340 0.005 0.000 0.212 129 L C 2.712 179.468 176.870 -0.190 0.000 1.087 129 L CA 1.156 55.875 54.840 -0.203 0.000 0.757 129 L CB -1.166 40.912 42.059 0.031 0.000 0.896 129 L HN 0.342 nan 8.230 nan 0.000 0.434 130 A N -1.294 121.460 122.820 -0.109 0.000 1.969 130 A HA -0.165 4.159 4.320 0.005 0.000 0.218 130 A C 2.510 179.993 177.584 -0.168 0.000 1.169 130 A CA 1.974 53.950 52.037 -0.102 0.000 0.635 130 A CB -0.379 18.591 19.000 -0.051 0.000 0.810 130 A HN 0.342 nan 8.150 nan 0.000 0.445 131 S N -0.854 114.715 115.700 -0.217 0.000 2.406 131 S HA -0.039 4.434 4.470 0.005 0.000 0.224 131 S C 1.895 176.314 174.600 -0.301 0.000 1.030 131 S CA 0.999 59.064 58.200 -0.225 0.000 0.958 131 S CB -0.222 62.874 63.200 -0.173 0.000 0.811 131 S HN 0.322 nan 8.310 nan 0.000 0.489 132 V N 1.564 121.210 119.914 -0.445 0.000 2.287 132 V HA -0.187 3.936 4.120 0.005 0.000 0.248 132 V C 2.438 178.338 176.094 -0.322 0.000 1.053 132 V CA 1.958 64.010 62.300 -0.414 0.000 1.027 132 V CB -0.940 30.573 31.823 -0.517 0.000 0.646 132 V HN 0.414 nan 8.190 nan 0.000 0.447 133 S N -0.365 115.158 115.700 -0.294 0.000 2.359 133 S HA -0.259 4.215 4.470 0.005 0.000 0.223 133 S C 2.077 176.379 174.600 -0.496 0.000 1.039 133 S CA 2.226 60.209 58.200 -0.362 0.000 1.042 133 S CB -0.531 62.552 63.200 -0.195 0.000 0.915 133 S HN 0.698 nan 8.310 nan 0.000 0.439 134 T N 1.665 116.020 114.554 -0.331 0.000 2.833 134 T HA -0.043 4.310 4.350 0.005 0.000 0.269 134 T C 1.801 176.341 174.700 -0.265 0.000 1.054 134 T CA 1.052 62.982 62.100 -0.282 0.000 1.135 134 T CB -0.272 68.483 68.868 -0.190 0.000 0.869 134 T HN 0.186 nan 8.240 nan 0.000 0.466 135 V N 1.204 120.970 119.914 -0.247 0.000 2.809 135 V HA 0.044 4.167 4.120 0.005 0.000 0.256 135 V C 2.021 177.992 176.094 -0.206 0.000 1.080 135 V CA 1.148 63.334 62.300 -0.189 0.000 1.102 135 V CB -0.473 31.254 31.823 -0.160 0.000 0.705 135 V HN 0.483 nan 8.190 nan 0.000 0.475 136 L N 0.389 121.418 121.223 -0.324 0.000 2.592 136 L HA 0.091 4.434 4.340 0.005 0.000 0.227 136 L C 1.449 178.101 176.870 -0.363 0.000 1.127 136 L CA 1.005 55.652 54.840 -0.322 0.000 0.884 136 L CB -0.256 41.546 42.059 -0.427 0.000 1.065 136 L HN 0.507 nan 8.230 nan 0.000 0.457 137 T N -5.802 108.511 114.554 -0.402 0.000 3.393 137 T HA 0.115 4.468 4.350 0.005 0.000 0.298 137 T C 1.173 175.756 174.700 -0.195 0.000 1.004 137 T CA 0.092 61.984 62.100 -0.347 0.000 0.956 137 T CB 0.251 68.790 68.868 -0.549 0.000 1.182 137 T HN 0.117 nan 8.240 nan 0.000 0.497 138 S N 1.560 117.185 115.700 -0.125 0.000 2.461 138 S HA 0.150 4.624 4.470 0.005 0.000 0.228 138 S C 0.844 175.442 174.600 -0.003 0.000 1.005 138 S CA -0.021 58.141 58.200 -0.064 0.000 0.942 138 S CB -0.303 62.866 63.200 -0.052 0.000 0.776 138 S HN 0.511 nan 8.310 nan 0.000 0.514 139 K N 0.817 121.226 120.400 0.015 0.000 2.961 139 K HA 0.245 4.569 4.320 0.005 0.000 0.187 139 K C -1.117 175.447 176.600 -0.060 0.000 1.110 139 K CA -0.310 56.004 56.287 0.045 0.000 0.968 139 K CB 0.349 32.983 32.500 0.223 0.000 1.287 139 K HN 0.181 nan 8.250 nan 0.000 0.578 140 Y N 3.570 123.784 120.300 -0.143 0.000 2.740 140 Y HA 0.046 4.598 4.550 0.004 0.000 0.356 140 Y C 0.014 175.860 175.900 -0.090 0.000 1.101 140 Y CA -0.255 57.755 58.100 -0.149 0.000 1.477 140 Y CB -0.557 37.843 38.460 -0.100 0.000 1.296 140 Y HN 0.403 nan 8.280 nan 0.000 0.507 141 R N 0.000 120.441 120.500 -0.098 0.000 2.786 141 R HA 0.000 4.343 4.340 0.005 0.000 0.208 141 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 141 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535