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 1a00_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.018 125.255 121.223 0.024 0.000 2.313 2 L HA 0.639 4.979 4.340 0.000 0.000 0.282 2 L C 1.096 177.978 176.870 0.020 0.000 1.092 2 L CA 0.100 54.962 54.840 0.035 0.000 0.831 2 L CB 1.502 43.600 42.059 0.065 0.000 1.159 2 L HN 0.980 nan 8.230 nan 0.000 0.442 3 S N 2.873 118.581 115.700 0.014 0.000 2.681 3 S HA 0.410 4.880 4.470 0.000 0.000 0.270 3 S C -1.918 172.684 174.600 0.004 0.000 1.209 3 S CA -1.272 56.932 58.200 0.006 0.000 0.988 3 S CB 1.248 64.449 63.200 0.002 0.000 1.006 3 S HN 0.357 nan 8.310 nan 0.000 0.558 4 P HA -0.049 nan 4.420 nan 0.000 0.216 4 P C 1.507 178.803 177.300 -0.006 0.000 1.150 4 P CA 1.907 65.005 63.100 -0.003 0.000 0.837 4 P CB -0.241 31.457 31.700 -0.004 0.000 0.786 5 A N -0.164 122.653 122.820 -0.005 0.000 1.873 5 A HA -0.211 4.109 4.320 0.000 0.000 0.215 5 A C 2.036 179.616 177.584 -0.007 0.000 1.186 5 A CA 1.934 53.967 52.037 -0.006 0.000 0.616 5 A CB -1.395 17.602 19.000 -0.007 0.000 0.823 5 A HN 0.087 nan 8.150 nan 0.000 0.442 6 D N -0.061 120.338 120.400 -0.002 0.000 2.104 6 D HA -0.151 4.489 4.640 0.000 0.000 0.194 6 D C 1.897 178.187 176.300 -0.018 0.000 0.994 6 D CA 1.541 55.542 54.000 0.002 0.000 0.830 6 D CB -0.271 40.543 40.800 0.024 0.000 0.959 6 D HN 0.496 nan 8.370 nan 0.000 0.452 7 K N -0.020 120.368 120.400 -0.019 0.000 2.097 7 K HA -0.055 4.265 4.320 0.000 0.000 0.205 7 K C 2.184 178.751 176.600 -0.055 0.000 1.050 7 K CA 1.134 57.393 56.287 -0.046 0.000 0.938 7 K CB -0.056 32.428 32.500 -0.027 0.000 0.718 7 K HN 0.056 nan 8.250 nan 0.000 0.442 8 T N 1.315 115.851 114.554 -0.031 0.000 2.777 8 T HA -0.080 4.270 4.350 0.000 0.000 0.266 8 T C 1.502 176.190 174.700 -0.019 0.000 1.040 8 T CA 1.206 63.293 62.100 -0.023 0.000 1.141 8 T CB -0.231 68.629 68.868 -0.012 0.000 0.868 8 T HN 0.186 nan 8.240 nan 0.000 0.444 9 N N 1.058 119.747 118.700 -0.018 0.000 2.084 9 N HA -0.064 4.676 4.740 0.000 0.000 0.190 9 N C 1.982 177.488 175.510 -0.007 0.000 1.030 9 N CA 0.762 53.809 53.050 -0.005 0.000 0.849 9 N CB -0.849 37.636 38.487 -0.003 0.000 1.012 9 N HN 0.195 nan 8.380 nan 0.000 0.423 10 V N 1.637 121.512 119.914 -0.064 0.000 2.307 10 V HA -0.201 3.919 4.120 0.000 0.000 0.245 10 V C 2.132 178.181 176.094 -0.074 0.000 1.045 10 V CA 1.536 63.748 62.300 -0.146 0.000 1.024 10 V CB -0.380 31.172 31.823 -0.453 0.000 0.651 10 V HN 0.310 nan 8.190 nan 0.000 0.449 11 K N 0.309 120.662 120.400 -0.077 0.000 2.063 11 K HA -0.172 4.148 4.320 0.000 0.000 0.208 11 K C 2.286 178.917 176.600 0.052 0.000 1.048 11 K CA 1.555 57.837 56.287 -0.008 0.000 0.928 11 K CB -0.476 32.005 32.500 -0.031 0.000 0.713 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.716 124.558 122.820 0.035 0.000 1.845 12 A HA -0.166 4.154 4.320 0.000 0.000 0.215 12 A C 2.447 180.076 177.584 0.075 0.000 1.195 12 A CA 2.041 54.105 52.037 0.045 0.000 0.616 12 A CB -1.043 17.977 19.000 0.033 0.000 0.832 12 A HN 0.334 nan 8.150 nan 0.000 0.443 13 A N -1.710 121.171 122.820 0.101 0.000 1.873 13 A HA -0.245 4.075 4.320 0.000 0.000 0.218 13 A C 2.187 179.871 177.584 0.167 0.000 1.193 13 A CA 1.558 53.684 52.037 0.148 0.000 0.629 13 A CB -1.058 18.060 19.000 0.196 0.000 0.826 13 A HN 0.832 nan 8.150 nan 0.000 0.447 14 W N 0.560 121.856 121.300 -0.008 0.000 2.425 14 W HA -0.088 4.572 4.660 -0.000 0.000 0.277 14 W C 2.112 178.627 176.519 -0.006 0.000 1.231 14 W CA 1.133 58.474 57.345 -0.007 0.000 1.248 14 W CB -0.261 29.162 29.460 -0.062 0.000 1.117 14 W HN 0.430 nan 8.180 nan 0.000 0.568 15 G N 0.491 109.346 108.800 0.093 0.000 2.408 15 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 15 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 15 G C 1.636 176.506 174.900 -0.051 0.000 1.150 15 G CA 0.617 45.728 45.100 0.019 0.000 0.776 15 G HN 0.047 nan 8.290 nan 0.000 0.542 16 K N 0.284 120.664 120.400 -0.034 0.000 2.148 16 K HA -0.008 4.312 4.320 0.000 0.000 0.204 16 K C 2.635 179.181 176.600 -0.089 0.000 1.050 16 K CA 0.775 57.044 56.287 -0.030 0.000 0.942 16 K CB -0.286 32.226 32.500 0.020 0.000 0.724 16 K HN 0.270 nan 8.250 nan 0.000 0.446 17 V N 0.387 120.158 119.914 -0.239 0.000 2.407 17 V HA -0.190 3.930 4.120 0.000 0.000 0.248 17 V C 1.911 177.769 176.094 -0.393 0.000 1.055 17 V CA 1.555 63.606 62.300 -0.415 0.000 1.049 17 V CB -1.217 30.060 31.823 -0.910 0.000 0.662 17 V HN 0.612 nan 8.190 nan 0.000 0.455 18 G N 0.645 109.231 108.800 -0.358 0.000 2.702 18 G HA2 -0.409 3.551 3.960 0.000 0.000 0.342 18 G HA3 -0.409 3.551 3.960 0.000 0.000 0.342 18 G C 1.186 175.889 174.900 -0.328 0.000 1.258 18 G CA 1.190 46.132 45.100 -0.263 0.000 0.990 18 G HN 1.164 nan 8.290 nan 0.000 0.548 19 A N -0.985 121.620 122.820 -0.359 0.000 2.209 19 A HA 0.188 4.508 4.320 0.000 0.000 0.212 19 A C 1.709 178.940 177.584 -0.589 0.000 1.158 19 A CA 1.770 53.553 52.037 -0.424 0.000 0.742 19 A CB -0.414 18.346 19.000 -0.400 0.000 0.790 19 A HN 0.700 nan 8.150 nan 0.000 0.472 20 H N -0.966 117.799 119.070 -0.507 0.000 2.539 20 H HA 0.283 4.839 4.556 -0.000 0.000 0.269 20 H C 2.239 177.035 175.328 -0.888 0.000 0.980 20 H CA 0.561 56.163 56.048 -0.744 0.000 1.152 20 H CB -0.090 28.917 29.762 -1.258 0.000 1.407 20 H HN 0.547 nan 8.280 nan 0.000 0.564 21 A N 1.066 123.543 122.820 -0.571 0.000 1.903 21 A HA -0.204 4.116 4.320 0.000 0.000 0.219 21 A C 2.756 180.255 177.584 -0.142 0.000 1.191 21 A CA 1.994 53.804 52.037 -0.379 0.000 0.638 21 A CB -1.170 17.698 19.000 -0.220 0.000 0.823 21 A HN 0.468 nan 8.150 nan 0.000 0.451 22 G N -0.990 107.747 108.800 -0.105 0.000 2.422 22 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 22 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 22 G C 1.475 176.378 174.900 0.006 0.000 1.140 22 G CA 1.054 46.142 45.100 -0.019 0.000 0.775 22 G HN 0.716 nan 8.290 nan 0.000 0.545 23 E N -0.573 119.608 120.200 -0.032 0.000 2.107 23 E HA -0.123 4.227 4.350 0.000 0.000 0.191 23 E C 1.906 178.623 176.600 0.195 0.000 0.982 23 E CA 0.565 57.001 56.400 0.060 0.000 0.809 23 E CB -0.174 29.567 29.700 0.068 0.000 0.756 23 E HN 0.443 nan 8.360 nan 0.000 0.459 24 Y N 0.401 120.644 120.300 -0.095 0.000 2.220 24 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 24 Y C 2.575 178.469 175.900 -0.011 0.000 1.129 24 Y CA 0.971 59.007 58.100 -0.106 0.000 1.161 24 Y CB -1.207 37.144 38.460 -0.182 0.000 0.997 24 Y HN 0.162 nan 8.280 nan 0.000 0.522 25 G N -0.244 108.666 108.800 0.184 0.000 2.418 25 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 25 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 25 G C 1.969 176.922 174.900 0.089 0.000 1.158 25 G CA 1.196 46.376 45.100 0.133 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.545 26 A N 0.657 123.532 122.820 0.092 0.000 1.902 26 A HA -0.051 4.269 4.320 0.000 0.000 0.217 26 A C 2.159 179.790 177.584 0.079 0.000 1.181 26 A CA 2.052 54.143 52.037 0.089 0.000 0.623 26 A CB -0.456 18.595 19.000 0.086 0.000 0.818 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 E N -0.138 120.116 120.200 0.090 0.000 2.072 27 E HA -0.106 4.244 4.350 0.000 0.000 0.191 27 E C 2.166 178.777 176.600 0.018 0.000 0.985 27 E CA 0.979 57.423 56.400 0.075 0.000 0.801 27 E CB -0.274 29.483 29.700 0.095 0.000 0.750 27 E HN 0.517 nan 8.360 nan 0.000 0.452 28 A N 1.203 124.030 122.820 0.012 0.000 1.908 28 A HA -0.191 4.130 4.320 0.000 0.000 0.218 28 A C 2.217 179.738 177.584 -0.106 0.000 1.181 28 A CA 1.403 53.424 52.037 -0.027 0.000 0.627 28 A CB -0.736 18.273 19.000 0.016 0.000 0.818 28 A HN 0.320 nan 8.150 nan 0.000 0.445 29 L N -1.079 120.059 121.223 -0.142 0.000 2.027 29 L HA -0.195 4.145 4.340 0.000 0.000 0.206 29 L C 2.680 179.231 176.870 -0.531 0.000 1.074 29 L CA 1.838 56.431 54.840 -0.412 0.000 0.745 29 L CB -0.533 41.359 42.059 -0.279 0.000 0.898 29 L HN 0.619 nan 8.230 nan 0.000 0.433 30 E N 0.494 120.613 120.200 -0.135 0.000 2.085 30 E HA -0.241 4.109 4.350 0.000 0.000 0.194 30 E C 2.333 178.924 176.600 -0.015 0.000 0.994 30 E CA 1.168 57.594 56.400 0.043 0.000 0.801 30 E CB 0.094 29.873 29.700 0.132 0.000 0.743 30 E HN 0.350 nan 8.360 nan 0.000 0.453 31 R N -0.063 120.402 120.500 -0.058 0.000 2.096 31 R HA -0.113 4.227 4.340 0.000 0.000 0.235 31 R C 2.536 178.812 176.300 -0.041 0.000 1.127 31 R CA 1.633 57.703 56.100 -0.051 0.000 0.968 31 R CB -0.346 29.920 30.300 -0.057 0.000 0.861 31 R HN 0.361 nan 8.270 nan 0.000 0.440 32 M N 0.092 119.631 119.600 -0.103 0.000 2.132 32 M HA -0.115 4.365 4.480 0.000 0.000 0.263 32 M C 1.307 177.646 176.300 0.065 0.000 1.065 32 M CA 1.696 57.001 55.300 0.008 0.000 1.122 32 M CB 0.034 32.540 32.600 -0.157 0.000 1.365 32 M HN 0.005 nan 8.290 nan 0.000 0.411 33 F N 0.798 120.793 119.950 0.074 0.000 2.216 33 F HA -0.156 4.371 4.527 0.000 0.000 0.300 33 F C 2.093 177.909 175.800 0.026 0.000 1.085 33 F CA 1.118 59.147 58.000 0.048 0.000 1.326 33 F CB -1.120 37.882 39.000 0.003 0.000 1.027 33 F HN 0.164 nan 8.300 nan 0.000 0.497 34 L N -1.366 119.946 121.223 0.148 0.000 2.095 34 L HA -0.112 4.228 4.340 0.000 0.000 0.204 34 L C 2.311 179.137 176.870 -0.072 0.000 1.080 34 L CA 1.157 56.020 54.840 0.039 0.000 0.759 34 L CB -0.729 41.332 42.059 0.003 0.000 0.914 34 L HN 0.020 nan 8.230 nan 0.000 0.439 35 S N -0.603 114.981 115.700 -0.193 0.000 2.425 35 S HA 0.057 4.527 4.470 0.000 0.000 0.225 35 S C 0.334 174.475 174.600 -0.765 0.000 1.024 35 S CA 0.675 58.536 58.200 -0.564 0.000 0.951 35 S CB 0.046 62.747 63.200 -0.833 0.000 0.796 35 S HN 0.191 nan 8.310 nan 0.000 0.498 36 F N 1.075 121.079 119.950 0.090 0.000 2.550 36 F HA 0.412 4.939 4.527 0.000 0.000 0.348 36 F C -2.353 173.530 175.800 0.139 0.000 1.219 36 F CA -2.519 55.541 58.000 0.100 0.000 1.203 36 F CB 0.956 40.013 39.000 0.095 0.000 1.436 36 F HN -0.071 nan 8.300 nan 0.000 0.541 37 P HA -0.176 nan 4.420 nan 0.000 0.220 37 P C 1.751 179.166 177.300 0.192 0.000 1.144 37 P CA 1.634 64.843 63.100 0.181 0.000 0.800 37 P CB -0.164 31.597 31.700 0.101 0.000 0.772 38 T N -3.759 110.918 114.554 0.205 0.000 2.962 38 T HA -0.126 4.224 4.350 0.000 0.000 0.270 38 T C 1.660 176.499 174.700 0.233 0.000 1.088 38 T CA 1.742 63.944 62.100 0.170 0.000 1.127 38 T CB -1.721 67.237 68.868 0.149 0.000 0.883 38 T HN 0.247 nan 8.240 nan 0.000 0.493 39 T N -0.024 114.734 114.554 0.341 0.000 3.007 39 T HA 0.049 4.399 4.350 0.000 0.000 0.270 39 T C 1.757 176.799 174.700 0.570 0.000 1.107 39 T CA 0.606 62.998 62.100 0.487 0.000 1.118 39 T CB -0.475 68.658 68.868 0.442 0.000 0.889 39 T HN 0.459 nan 8.240 nan 0.000 0.506 40 K N 1.299 121.918 120.400 0.366 0.000 2.362 40 K HA -0.037 4.283 4.320 0.000 0.000 0.200 40 K C 2.582 179.245 176.600 0.105 0.000 1.046 40 K CA 1.438 57.822 56.287 0.162 0.000 0.952 40 K CB -0.393 32.105 32.500 -0.003 0.000 0.753 40 K HN 0.679 nan 8.250 nan 0.000 0.466 41 T N -1.689 112.877 114.554 0.020 0.000 2.977 41 T HA -0.160 4.190 4.350 0.000 0.000 0.271 41 T C 1.482 175.981 174.700 -0.335 0.000 1.105 41 T CA 0.937 62.926 62.100 -0.185 0.000 1.116 41 T CB -0.291 68.393 68.868 -0.305 0.000 0.878 41 T HN 0.180 nan 8.240 nan 0.000 0.509 42 Y N 0.061 120.356 120.300 -0.007 0.000 2.523 42 Y HA 0.410 4.960 4.550 0.000 0.000 0.279 42 Y C 0.475 176.089 175.900 -0.476 0.000 1.139 42 Y CA -0.792 57.153 58.100 -0.259 0.000 1.296 42 Y CB 0.142 38.365 38.460 -0.395 0.000 1.045 42 Y HN 0.252 nan 8.280 nan 0.000 0.538 43 F N 0.533 120.441 119.950 -0.070 0.000 2.679 43 F HA 0.354 4.881 4.527 -0.000 0.000 0.354 43 F C -1.799 173.893 175.800 -0.179 0.000 1.423 43 F CA -2.350 55.453 58.000 -0.328 0.000 1.141 43 F CB 0.522 39.072 39.000 -0.749 0.000 1.168 43 F HN -0.122 nan 8.300 nan 0.000 0.530 44 P HA -0.173 nan 4.420 nan 0.000 0.223 44 P C 1.080 178.495 177.300 0.191 0.000 1.151 44 P CA 1.514 64.688 63.100 0.123 0.000 0.787 44 P CB -0.080 31.665 31.700 0.075 0.000 0.788 45 H N -2.868 116.272 119.070 0.116 0.000 2.539 45 H HA 0.220 4.776 4.556 -0.000 0.000 0.267 45 H C -0.010 175.520 175.328 0.337 0.000 0.982 45 H CA -0.575 55.583 56.048 0.184 0.000 1.146 45 H CB -0.794 29.078 29.762 0.183 0.000 1.382 45 H HN 0.014 nan 8.280 nan 0.000 0.577 46 F N 2.050 121.849 119.950 -0.251 0.000 2.425 46 F HA 0.247 4.774 4.527 -0.000 0.000 0.331 46 F C 0.256 175.972 175.800 -0.140 0.000 1.085 46 F CA -1.841 56.023 58.000 -0.226 0.000 1.028 46 F CB 1.556 40.389 39.000 -0.277 0.000 1.177 46 F HN -0.016 nan 8.300 nan 0.000 0.487 47 D N 2.981 123.376 120.400 -0.007 0.000 2.347 47 D HA 0.212 4.852 4.640 0.000 0.000 0.235 47 D C 0.168 176.453 176.300 -0.025 0.000 1.149 47 D CA 0.068 54.052 54.000 -0.027 0.000 0.850 47 D CB 0.533 41.303 40.800 -0.049 0.000 1.061 47 D HN 0.504 nan 8.370 nan 0.000 0.487 48 L N 2.673 123.871 121.223 -0.042 0.000 2.628 48 L HA 0.104 4.444 4.340 0.000 0.000 0.229 48 L C 1.079 177.955 176.870 0.011 0.000 1.137 48 L CA -0.326 54.469 54.840 -0.075 0.000 0.909 48 L CB -0.393 41.496 42.059 -0.283 0.000 1.137 48 L HN 0.348 nan 8.230 nan 0.000 0.470 49 S N -1.380 114.329 115.700 0.015 0.000 2.573 49 S HA -0.037 4.433 4.470 0.000 0.000 0.277 49 S C 0.195 174.847 174.600 0.086 0.000 1.346 49 S CA -0.441 57.790 58.200 0.051 0.000 1.034 49 S CB 0.406 63.623 63.200 0.029 0.000 0.879 49 S HN 0.342 nan 8.310 nan 0.000 0.528 50 H N 1.657 120.744 119.070 0.028 0.000 3.125 50 H HA 0.319 4.875 4.556 -0.000 0.000 0.310 50 H C 1.654 176.999 175.328 0.029 0.000 0.980 50 H CA 1.457 57.527 56.048 0.036 0.000 1.422 50 H CB -0.436 29.343 29.762 0.027 0.000 1.432 50 H HN 1.281 nan 8.280 nan 0.000 0.577 51 G N 3.303 111.853 108.800 -0.416 0.000 2.162 51 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 51 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 51 G C 0.516 175.323 174.900 -0.155 0.000 0.976 51 G CA 0.687 45.558 45.100 -0.381 0.000 0.655 51 G HN 1.165 nan 8.290 nan 0.000 0.533 52 S N -0.003 115.647 115.700 -0.084 0.000 2.561 52 S HA 0.480 4.950 4.470 0.000 0.000 0.294 52 S C 1.878 176.436 174.600 -0.069 0.000 1.294 52 S CA 0.695 58.857 58.200 -0.063 0.000 1.055 52 S CB 1.302 64.476 63.200 -0.044 0.000 0.819 52 S HN 1.812 nan 8.310 nan 0.000 0.503 53 A N 3.427 126.197 122.820 -0.083 0.000 1.930 53 A HA -0.085 4.235 4.320 0.000 0.000 0.217 53 A C 2.310 179.824 177.584 -0.116 0.000 1.175 53 A CA 1.629 53.617 52.037 -0.081 0.000 0.627 53 A CB -0.876 18.080 19.000 -0.074 0.000 0.815 53 A HN 0.962 nan 8.150 nan 0.000 0.443 54 Q N -0.585 119.083 119.800 -0.221 0.000 2.124 54 Q HA -0.105 4.236 4.340 0.000 0.000 0.202 54 Q C 2.097 177.957 176.000 -0.232 0.000 0.977 54 Q CA 1.580 57.119 55.803 -0.441 0.000 0.850 54 Q CB -0.266 27.878 28.738 -0.990 0.000 0.901 54 Q HN 0.507 nan 8.270 nan 0.000 0.429 55 V N 0.986 120.874 119.914 -0.043 0.000 2.358 55 V HA -0.254 3.866 4.120 0.000 0.000 0.246 55 V C 2.057 178.243 176.094 0.153 0.000 1.047 55 V CA 1.676 64.083 62.300 0.179 0.000 1.035 55 V CB -0.387 31.557 31.823 0.202 0.000 0.658 55 V HN 0.279 nan 8.190 nan 0.000 0.452 56 K N 0.125 120.563 120.400 0.063 0.000 2.026 56 K HA -0.138 4.182 4.320 0.000 0.000 0.208 56 K C 2.255 178.895 176.600 0.066 0.000 1.048 56 K CA 1.570 57.887 56.287 0.050 0.000 0.929 56 K CB -0.711 31.794 32.500 0.009 0.000 0.713 56 K HN 0.554 nan 8.250 nan 0.000 0.439 57 G N 0.307 109.143 108.800 0.059 0.000 2.459 57 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 57 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 57 G C 1.325 176.315 174.900 0.149 0.000 1.183 57 G CA 1.378 46.524 45.100 0.077 0.000 0.776 57 G HN 0.356 nan 8.290 nan 0.000 0.552 58 H N 0.863 120.020 119.070 0.145 0.000 2.352 58 H HA -0.023 4.533 4.556 0.000 0.000 0.299 58 H C 2.712 178.158 175.328 0.197 0.000 1.097 58 H CA 1.943 58.147 56.048 0.259 0.000 1.311 58 H CB -0.634 29.426 29.762 0.496 0.000 1.377 58 H HN 0.256 nan 8.280 nan 0.000 0.504 59 G N 0.626 109.493 108.800 0.111 0.000 2.440 59 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 59 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 59 G C 1.746 176.662 174.900 0.027 0.000 1.154 59 G CA 0.876 46.006 45.100 0.051 0.000 0.767 59 G HN 0.392 nan 8.290 nan 0.000 0.552 60 K N 0.680 121.102 120.400 0.036 0.000 2.057 60 K HA -0.065 4.255 4.320 0.000 0.000 0.206 60 K C 2.450 179.069 176.600 0.032 0.000 1.050 60 K CA 1.064 57.371 56.287 0.035 0.000 0.935 60 K CB -0.220 32.299 32.500 0.032 0.000 0.715 60 K HN 0.195 nan 8.250 nan 0.000 0.439 61 K N 0.477 120.881 120.400 0.007 0.000 2.057 61 K HA -0.094 4.226 4.320 0.000 0.000 0.207 61 K C 2.138 178.733 176.600 -0.008 0.000 1.049 61 K CA 1.196 57.487 56.287 0.008 0.000 0.931 61 K CB -0.162 32.352 32.500 0.022 0.000 0.714 61 K HN 0.011 nan 8.250 nan 0.000 0.440 62 V N 1.527 121.392 119.914 -0.082 0.000 2.343 62 V HA -0.246 3.874 4.120 0.000 0.000 0.247 62 V C 2.457 178.597 176.094 0.078 0.000 1.051 62 V CA 1.980 64.267 62.300 -0.022 0.000 1.036 62 V CB -0.690 31.096 31.823 -0.062 0.000 0.654 62 V HN 0.327 nan 8.190 nan 0.000 0.451 63 A N 0.002 122.893 122.820 0.117 0.000 1.877 63 A HA -0.253 4.067 4.320 0.000 0.000 0.216 63 A C 1.989 179.725 177.584 0.253 0.000 1.186 63 A CA 2.070 54.254 52.037 0.245 0.000 0.620 63 A CB -0.677 18.439 19.000 0.192 0.000 0.822 63 A HN 0.530 nan 8.150 nan 0.000 0.443 64 D N 0.079 120.572 120.400 0.154 0.000 2.144 64 D HA -0.051 4.589 4.640 0.000 0.000 0.199 64 D C 2.178 178.548 176.300 0.116 0.000 0.984 64 D CA 1.502 55.583 54.000 0.136 0.000 0.834 64 D CB -0.423 40.433 40.800 0.093 0.000 0.955 64 D HN 0.435 nan 8.370 nan 0.000 0.465 65 A N 0.505 123.379 122.820 0.090 0.000 1.930 65 A HA -0.092 4.228 4.320 0.000 0.000 0.217 65 A C 2.366 179.970 177.584 0.033 0.000 1.175 65 A CA 0.763 52.837 52.037 0.061 0.000 0.627 65 A CB -0.674 18.360 19.000 0.057 0.000 0.815 65 A HN 0.194 nan 8.150 nan 0.000 0.443 66 L N -0.860 120.372 121.223 0.015 0.000 2.017 66 L HA -0.166 4.174 4.340 0.000 0.000 0.208 66 L C 2.826 179.561 176.870 -0.225 0.000 1.073 66 L CA 1.807 56.571 54.840 -0.127 0.000 0.745 66 L CB -1.015 40.918 42.059 -0.209 0.000 0.894 66 L HN 0.340 nan 8.230 nan 0.000 0.432 67 T N -0.436 114.104 114.554 -0.023 0.000 2.665 67 T HA -0.245 4.105 4.350 0.000 0.000 0.268 67 T C 1.669 176.398 174.700 0.049 0.000 1.035 67 T CA 2.047 64.213 62.100 0.109 0.000 1.151 67 T CB -0.381 68.713 68.868 0.376 0.000 0.862 67 T HN 0.316 nan 8.240 nan 0.000 0.438 68 N N 1.246 120.004 118.700 0.097 0.000 2.120 68 N HA -0.067 4.673 4.740 0.000 0.000 0.188 68 N C 1.913 177.547 175.510 0.206 0.000 1.024 68 N CA 1.609 54.762 53.050 0.171 0.000 0.852 68 N CB -0.491 38.080 38.487 0.140 0.000 1.003 68 N HN 0.359 nan 8.380 nan 0.000 0.424 69 A N 0.015 122.901 122.820 0.110 0.000 1.908 69 A HA -0.096 4.224 4.320 0.000 0.000 0.218 69 A C 2.429 180.111 177.584 0.162 0.000 1.181 69 A CA 1.815 53.937 52.037 0.141 0.000 0.627 69 A CB -0.997 18.060 19.000 0.095 0.000 0.818 69 A HN 0.192 nan 8.150 nan 0.000 0.445 70 V N -0.131 119.790 119.914 0.012 0.000 2.343 70 V HA -0.258 3.862 4.120 0.000 0.000 0.247 70 V C 3.019 179.050 176.094 -0.106 0.000 1.051 70 V CA 1.956 64.149 62.300 -0.178 0.000 1.036 70 V CB -1.288 30.300 31.823 -0.390 0.000 0.654 70 V HN 0.617 nan 8.190 nan 0.000 0.451 71 A N -0.827 121.938 122.820 -0.091 0.000 2.019 71 A HA -0.187 4.133 4.320 0.000 0.000 0.219 71 A C 1.529 178.837 177.584 -0.459 0.000 1.164 71 A CA 1.640 53.536 52.037 -0.235 0.000 0.644 71 A CB -0.562 18.299 19.000 -0.231 0.000 0.805 71 A HN 0.763 nan 8.150 nan 0.000 0.449 72 H N -2.082 116.995 119.070 0.012 0.000 2.505 72 H HA 0.305 4.861 4.556 -0.000 0.000 0.260 72 H C 1.060 176.405 175.328 0.029 0.000 1.168 72 H CA 0.145 56.203 56.048 0.018 0.000 0.945 72 H CB 0.585 30.356 29.762 0.016 0.000 1.800 72 H HN 0.125 nan 8.280 nan 0.000 0.586 73 V N 0.164 120.124 119.914 0.077 0.000 2.546 73 V HA -0.240 3.880 4.120 0.000 0.000 0.254 73 V C 1.226 177.367 176.094 0.080 0.000 1.076 73 V CA 2.190 64.551 62.300 0.101 0.000 1.087 73 V CB 0.070 31.924 31.823 0.051 0.000 0.674 73 V HN 0.566 nan 8.190 nan 0.000 0.470 74 D N -0.692 119.743 120.400 0.058 0.000 2.349 74 D HA 0.038 4.678 4.640 0.000 0.000 0.215 74 D C 0.596 176.928 176.300 0.053 0.000 1.016 74 D CA 0.805 54.832 54.000 0.045 0.000 0.870 74 D CB 0.287 41.104 40.800 0.027 0.000 0.917 74 D HN 0.599 nan 8.370 nan 0.000 0.524 75 D N -0.252 120.197 120.400 0.082 0.000 2.952 75 D HA 0.159 4.799 4.640 0.000 0.000 0.373 75 D C 1.375 177.710 176.300 0.059 0.000 1.360 75 D CA -0.079 53.963 54.000 0.069 0.000 0.788 75 D CB 0.100 40.958 40.800 0.096 0.000 1.192 75 D HN -0.173 nan 8.370 nan 0.000 0.462 76 M N -0.021 119.606 119.600 0.044 0.000 2.117 76 M HA 0.009 4.489 4.480 0.000 0.000 0.262 76 M C -0.804 175.484 176.300 -0.020 0.000 1.065 76 M CA 1.536 56.846 55.300 0.017 0.000 1.114 76 M CB -1.078 31.520 32.600 -0.002 0.000 1.361 76 M HN 0.116 nan 8.290 nan 0.000 0.408 77 P HA -0.147 nan 4.420 nan 0.000 0.215 77 P C 0.894 178.176 177.300 -0.029 0.000 1.157 77 P CA 1.438 64.518 63.100 -0.033 0.000 0.868 77 P CB -0.143 31.541 31.700 -0.027 0.000 0.788 78 N N -0.575 118.110 118.700 -0.025 0.000 2.106 78 N HA -0.114 4.626 4.740 0.000 0.000 0.188 78 N C 1.666 177.133 175.510 -0.070 0.000 1.029 78 N CA 1.446 54.475 53.050 -0.035 0.000 0.848 78 N CB -0.870 37.602 38.487 -0.025 0.000 1.007 78 N HN -0.081 nan 8.380 nan 0.000 0.423 79 A N 0.311 123.071 122.820 -0.101 0.000 1.908 79 A HA -0.033 4.287 4.320 0.000 0.000 0.218 79 A C 1.705 179.228 177.584 -0.103 0.000 1.181 79 A CA 1.084 53.008 52.037 -0.188 0.000 0.627 79 A CB -0.624 18.252 19.000 -0.207 0.000 0.818 79 A HN 0.378 nan 8.150 nan 0.000 0.445 80 L N -0.301 120.887 121.223 -0.058 0.000 2.791 80 L HA 0.123 4.463 4.340 0.000 0.000 0.239 80 L C 2.079 178.938 176.870 -0.017 0.000 1.203 80 L CA 0.321 55.140 54.840 -0.034 0.000 1.002 80 L CB -0.038 41.993 42.059 -0.047 0.000 1.295 80 L HN 0.420 nan 8.230 nan 0.000 0.504 81 S N 1.290 116.979 115.700 -0.018 0.000 2.365 81 S HA -0.280 4.190 4.470 0.000 0.000 0.225 81 S C 2.227 176.843 174.600 0.027 0.000 1.039 81 S CA 1.885 60.085 58.200 0.001 0.000 1.033 81 S CB 0.112 63.312 63.200 -0.001 0.000 0.887 81 S HN 0.559 nan 8.310 nan 0.000 0.447 82 A N 1.156 123.993 122.820 0.030 0.000 1.933 82 A HA 0.050 4.370 4.320 0.000 0.000 0.218 82 A C 2.273 179.909 177.584 0.086 0.000 1.175 82 A CA 1.445 53.514 52.037 0.053 0.000 0.628 82 A CB -0.700 18.328 19.000 0.046 0.000 0.814 82 A HN 0.591 nan 8.150 nan 0.000 0.444 83 L N -0.965 120.316 121.223 0.098 0.000 2.072 83 L HA -0.110 4.230 4.340 0.000 0.000 0.205 83 L C 2.847 179.845 176.870 0.212 0.000 1.079 83 L CA 1.291 56.245 54.840 0.190 0.000 0.752 83 L CB -0.517 41.625 42.059 0.139 0.000 0.906 83 L HN 0.337 nan 8.230 nan 0.000 0.436 84 S N -0.152 115.596 115.700 0.081 0.000 2.359 84 S HA -0.232 4.238 4.470 0.000 0.000 0.224 84 S C 1.525 176.148 174.600 0.039 0.000 1.035 84 S CA 1.702 59.926 58.200 0.040 0.000 1.018 84 S CB -0.214 62.983 63.200 -0.006 0.000 0.876 84 S HN 0.408 nan 8.310 nan 0.000 0.448 85 D N 0.752 121.179 120.400 0.046 0.000 2.084 85 D HA -0.063 4.577 4.640 0.000 0.000 0.194 85 D C 1.915 178.217 176.300 0.002 0.000 0.990 85 D CA 0.648 54.670 54.000 0.037 0.000 0.826 85 D CB -0.368 40.511 40.800 0.133 0.000 0.971 85 D HN 0.185 nan 8.370 nan 0.000 0.453 86 L N 0.106 121.373 121.223 0.074 0.000 2.013 86 L HA -0.213 4.127 4.340 0.000 0.000 0.212 86 L C 1.953 178.804 176.870 -0.030 0.000 1.073 86 L CA 2.023 56.883 54.840 0.033 0.000 0.753 86 L CB -0.696 41.391 42.059 0.046 0.000 0.890 86 L HN 0.151 nan 8.230 nan 0.000 0.432 87 H N -0.737 118.342 119.070 0.015 0.000 2.357 87 H HA 0.060 4.616 4.556 0.000 0.000 0.301 87 H C 2.159 177.411 175.328 -0.127 0.000 1.082 87 H CA 1.457 57.540 56.048 0.058 0.000 1.342 87 H CB -0.495 29.421 29.762 0.256 0.000 1.389 87 H HN 0.504 nan 8.280 nan 0.000 0.511 88 A N 0.453 123.194 122.820 -0.133 0.000 1.898 88 A HA -0.165 4.155 4.320 0.000 0.000 0.216 88 A C 1.416 178.630 177.584 -0.617 0.000 1.181 88 A CA 1.708 53.409 52.037 -0.560 0.000 0.620 88 A CB -0.242 18.442 19.000 -0.526 0.000 0.819 88 A HN 0.497 nan 8.150 nan 0.000 0.442 89 H N -1.878 117.132 119.070 -0.100 0.000 2.648 89 H HA 0.240 4.796 4.556 -0.000 0.000 0.265 89 H C 1.284 176.555 175.328 -0.095 0.000 0.961 89 H CA 0.671 56.661 56.048 -0.096 0.000 1.185 89 H CB 0.416 30.148 29.762 -0.050 0.000 1.449 89 H HN 0.349 nan 8.280 nan 0.000 0.523 90 K N 0.373 120.750 120.400 -0.039 0.000 2.363 90 K HA 0.220 4.540 4.320 0.000 0.000 0.215 90 K C 2.219 178.763 176.600 -0.095 0.000 1.179 90 K CA -0.076 56.181 56.287 -0.051 0.000 0.856 90 K CB 0.022 32.495 32.500 -0.044 0.000 1.371 90 K HN 0.067 nan 8.250 nan 0.000 0.455 91 L N 0.827 121.967 121.223 -0.137 0.000 1.994 91 L HA -0.062 4.278 4.340 0.000 0.000 0.208 91 L C 0.337 177.156 176.870 -0.085 0.000 1.071 91 L CA 0.842 55.594 54.840 -0.147 0.000 0.745 91 L CB -0.406 41.490 42.059 -0.271 0.000 0.892 91 L HN 0.251 nan 8.230 nan 0.000 0.431 92 R N -0.676 119.742 120.500 -0.137 0.000 3.264 92 R HA -0.129 4.211 4.340 0.000 0.000 0.251 92 R C -0.906 175.416 176.300 0.037 0.000 0.971 92 R CA 0.009 55.999 56.100 -0.184 0.000 0.658 92 R CB -2.010 28.212 30.300 -0.130 0.000 1.095 92 R HN 0.061 nan 8.270 nan 0.000 0.443 93 V N 1.041 121.013 119.914 0.098 0.000 2.488 93 V HA 0.037 4.157 4.120 0.000 0.000 0.277 93 V C 1.117 177.364 176.094 0.255 0.000 1.046 93 V CA -0.372 61.852 62.300 -0.126 0.000 0.986 93 V CB 1.287 32.874 31.823 -0.394 0.000 0.989 93 V HN 0.282 nan 8.190 nan 0.000 0.475 94 D N 6.570 127.103 120.400 0.223 0.000 2.488 94 D HA 0.015 4.655 4.640 0.000 0.000 0.238 94 D C -1.544 174.913 176.300 0.262 0.000 1.138 94 D CA -1.085 53.084 54.000 0.283 0.000 0.873 94 D CB 1.829 42.776 40.800 0.245 0.000 1.183 94 D HN 0.258 nan 8.370 nan 0.000 0.458 95 P HA -0.191 nan 4.420 nan 0.000 0.218 95 P C 1.500 178.915 177.300 0.192 0.000 1.146 95 P CA 1.124 64.315 63.100 0.152 0.000 0.820 95 P CB 0.064 31.716 31.700 -0.081 0.000 0.778 96 V N -2.777 117.203 119.914 0.110 0.000 2.490 96 V HA -0.236 3.884 4.120 0.000 0.000 0.250 96 V C 1.889 177.995 176.094 0.018 0.000 1.061 96 V CA 1.922 64.252 62.300 0.051 0.000 1.064 96 V CB -1.457 30.386 31.823 0.035 0.000 0.670 96 V HN 0.090 nan 8.190 nan 0.000 0.461 97 N N 0.615 119.321 118.700 0.009 0.000 2.166 97 N HA -0.123 4.617 4.740 0.000 0.000 0.186 97 N C 1.666 177.050 175.510 -0.209 0.000 1.019 97 N CA 2.054 55.028 53.050 -0.126 0.000 0.856 97 N CB -0.489 37.870 38.487 -0.214 0.000 0.993 97 N HN 0.609 nan 8.380 nan 0.000 0.426 98 F N 2.098 121.991 119.950 -0.094 0.000 2.171 98 F HA -0.128 4.399 4.527 0.000 0.000 0.300 98 F C 2.467 178.210 175.800 -0.095 0.000 1.090 98 F CA 1.006 58.945 58.000 -0.102 0.000 1.293 98 F CB -0.171 38.742 39.000 -0.145 0.000 1.013 98 F HN 0.020 nan 8.300 nan 0.000 0.486 99 K N 1.421 121.857 120.400 0.059 0.000 2.155 99 K HA -0.121 4.199 4.320 0.000 0.000 0.203 99 K C 1.842 178.395 176.600 -0.079 0.000 1.052 99 K CA 1.424 57.704 56.287 -0.012 0.000 0.948 99 K CB -0.645 31.840 32.500 -0.024 0.000 0.728 99 K HN 0.337 nan 8.250 nan 0.000 0.448 100 L N 0.790 121.902 121.223 -0.185 0.000 2.027 100 L HA -0.150 4.190 4.340 0.000 0.000 0.206 100 L C 2.695 179.501 176.870 -0.107 0.000 1.074 100 L CA 0.653 55.285 54.840 -0.347 0.000 0.745 100 L CB -0.643 41.096 42.059 -0.534 0.000 0.898 100 L HN 0.125 nan 8.230 nan 0.000 0.433 101 L N -0.343 120.832 121.223 -0.080 0.000 2.056 101 L HA -0.137 4.203 4.340 0.000 0.000 0.207 101 L C 2.593 179.476 176.870 0.022 0.000 1.078 101 L CA 1.691 56.509 54.840 -0.035 0.000 0.749 101 L CB -0.514 41.493 42.059 -0.086 0.000 0.901 101 L HN 0.078 nan 8.230 nan 0.000 0.433 102 S N -1.172 114.553 115.700 0.041 0.000 2.370 102 S HA -0.291 4.179 4.470 0.000 0.000 0.226 102 S C 1.926 176.599 174.600 0.122 0.000 1.033 102 S CA 1.500 59.747 58.200 0.079 0.000 1.011 102 S CB -0.708 62.537 63.200 0.075 0.000 0.852 102 S HN 0.764 nan 8.310 nan 0.000 0.457 103 H N 0.900 119.994 119.070 0.040 0.000 2.290 103 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 103 H C 2.114 177.496 175.328 0.089 0.000 1.087 103 H CA 1.858 57.952 56.048 0.076 0.000 1.291 103 H CB -0.866 28.939 29.762 0.070 0.000 1.369 103 H HN 0.385 nan 8.280 nan 0.000 0.492 104 C N 0.108 119.395 119.300 -0.021 0.000 2.419 104 C HA -0.055 4.405 4.460 0.000 0.000 0.281 104 C C 2.790 177.732 174.990 -0.081 0.000 1.336 104 C CA 0.505 59.468 59.018 -0.091 0.000 1.770 104 C CB -1.167 26.588 27.740 0.024 0.000 1.929 104 C HN 0.533 nan 8.230 nan 0.000 0.509 105 L N 0.342 121.562 121.223 -0.006 0.000 2.056 105 L HA -0.005 4.335 4.340 0.000 0.000 0.207 105 L C 2.339 179.229 176.870 0.034 0.000 1.078 105 L CA 1.618 56.492 54.840 0.056 0.000 0.749 105 L CB -1.115 41.016 42.059 0.120 0.000 0.901 105 L HN 0.310 nan 8.230 nan 0.000 0.433 106 L N -1.866 119.371 121.223 0.023 0.000 2.046 106 L HA -0.206 4.134 4.340 0.000 0.000 0.208 106 L C 2.420 179.146 176.870 -0.239 0.000 1.077 106 L CA 0.779 55.628 54.840 0.016 0.000 0.747 106 L CB -0.408 41.733 42.059 0.137 0.000 0.896 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 V N -0.571 119.173 119.914 -0.283 0.000 2.295 107 V HA -0.283 3.837 4.120 0.000 0.000 0.246 107 V C 2.543 178.440 176.094 -0.328 0.000 1.049 107 V CA 2.318 64.413 62.300 -0.342 0.000 1.024 107 V CB -0.687 30.924 31.823 -0.354 0.000 0.648 107 V HN 0.482 nan 8.190 nan 0.000 0.447 108 T N 0.476 114.888 114.554 -0.237 0.000 2.684 108 T HA -0.156 4.194 4.350 0.000 0.000 0.267 108 T C 1.905 176.451 174.700 -0.257 0.000 1.036 108 T CA 1.586 63.569 62.100 -0.195 0.000 1.148 108 T CB -0.312 68.489 68.868 -0.111 0.000 0.863 108 T HN 0.266 nan 8.240 nan 0.000 0.436 109 L N 0.664 121.729 121.223 -0.264 0.000 2.046 109 L HA -0.131 4.209 4.340 0.000 0.000 0.208 109 L C 3.096 179.663 176.870 -0.504 0.000 1.077 109 L CA 1.413 56.093 54.840 -0.267 0.000 0.747 109 L CB -0.814 41.214 42.059 -0.052 0.000 0.896 109 L HN 0.276 nan 8.230 nan 0.000 0.432 110 A N 0.071 122.327 122.820 -0.940 0.000 1.902 110 A HA -0.165 4.155 4.320 0.000 0.000 0.217 110 A C 2.459 179.700 177.584 -0.572 0.000 1.181 110 A CA 1.730 53.022 52.037 -1.242 0.000 0.623 110 A CB -0.629 17.599 19.000 -1.288 0.000 0.818 110 A HN 0.419 nan 8.150 nan 0.000 0.443 111 A N -2.060 120.475 122.820 -0.475 0.000 2.121 111 A HA -0.093 4.227 4.320 0.000 0.000 0.218 111 A C 1.870 179.141 177.584 -0.522 0.000 1.154 111 A CA 1.409 53.178 52.037 -0.447 0.000 0.679 111 A CB -0.571 18.132 19.000 -0.495 0.000 0.795 111 A HN 0.693 nan 8.150 nan 0.000 0.458 112 H N -1.784 117.068 119.070 -0.364 0.000 2.855 112 H HA 0.314 4.870 4.556 -0.000 0.000 0.259 112 H C -0.092 175.127 175.328 -0.183 0.000 0.972 112 H CA 0.144 55.999 56.048 -0.321 0.000 1.213 112 H CB 0.459 29.867 29.762 -0.590 0.000 1.451 112 H HN 0.284 nan 8.280 nan 0.000 0.484 113 L N 3.424 124.616 121.223 -0.052 0.000 2.709 113 L HA 0.201 4.541 4.340 0.000 0.000 0.236 113 L C -1.668 175.225 176.870 0.038 0.000 1.266 113 L CA -1.394 53.461 54.840 0.025 0.000 0.987 113 L CB 1.116 43.226 42.059 0.086 0.000 1.306 113 L HN -0.060 nan 8.230 nan 0.000 0.467 114 P HA -0.213 nan 4.420 nan 0.000 0.215 114 P C 1.511 178.850 177.300 0.065 0.000 1.157 114 P CA 1.522 64.635 63.100 0.022 0.000 0.868 114 P CB 0.472 32.168 31.700 -0.006 0.000 0.788 115 A N -0.003 122.850 122.820 0.055 0.000 1.898 115 A HA -0.174 4.146 4.320 0.000 0.000 0.216 115 A C 2.085 179.716 177.584 0.079 0.000 1.181 115 A CA 1.742 53.814 52.037 0.058 0.000 0.620 115 A CB -1.127 17.898 19.000 0.041 0.000 0.819 115 A HN 0.135 nan 8.150 nan 0.000 0.442 116 E N -1.232 119.029 120.200 0.101 0.000 2.299 116 E HA 0.063 4.413 4.350 0.000 0.000 0.193 116 E C 0.412 177.107 176.600 0.160 0.000 0.998 116 E CA 0.085 56.553 56.400 0.114 0.000 0.851 116 E CB -0.216 29.555 29.700 0.117 0.000 0.795 116 E HN 0.542 nan 8.360 nan 0.000 0.492 117 F N 2.883 122.850 119.950 0.028 0.000 2.662 117 F HA 0.067 4.594 4.527 0.000 0.000 0.365 117 F C 0.322 176.154 175.800 0.054 0.000 1.222 117 F CA -0.337 57.684 58.000 0.034 0.000 1.315 117 F CB -0.585 38.413 39.000 -0.003 0.000 1.711 117 F HN -0.178 nan 8.300 nan 0.000 0.651 118 T N 0.911 115.433 114.554 -0.054 0.000 2.816 118 T HA 0.278 4.628 4.350 0.000 0.000 0.282 118 T C -1.611 172.994 174.700 -0.158 0.000 0.993 118 T CA -1.687 60.374 62.100 -0.065 0.000 0.994 118 T CB 1.192 70.044 68.868 -0.027 0.000 1.025 118 T HN 0.083 nan 8.240 nan 0.000 0.529 119 P HA -0.036 nan 4.420 nan 0.000 0.216 119 P C 1.612 178.831 177.300 -0.135 0.000 1.150 119 P CA 1.438 64.471 63.100 -0.110 0.000 0.837 119 P CB -0.342 31.317 31.700 -0.068 0.000 0.786 120 A N -0.604 122.160 122.820 -0.093 0.000 1.898 120 A HA -0.131 4.189 4.320 0.000 0.000 0.216 120 A C 2.360 179.902 177.584 -0.070 0.000 1.181 120 A CA 1.761 53.755 52.037 -0.071 0.000 0.620 120 A CB -1.630 17.344 19.000 -0.044 0.000 0.819 120 A HN 0.047 nan 8.150 nan 0.000 0.442 121 V N -0.401 119.462 119.914 -0.084 0.000 2.358 121 V HA -0.268 3.852 4.120 0.000 0.000 0.246 121 V C 2.412 178.450 176.094 -0.093 0.000 1.047 121 V CA 2.162 64.423 62.300 -0.066 0.000 1.035 121 V CB -1.041 30.755 31.823 -0.045 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.360 119.169 119.070 -0.435 0.000 2.319 122 H HA -0.198 4.358 4.556 0.000 0.000 0.299 122 H C 2.247 177.474 175.328 -0.168 0.000 1.092 122 H CA 1.509 57.228 56.048 -0.550 0.000 1.302 122 H CB 0.109 29.366 29.762 -0.840 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N 0.193 122.955 122.820 -0.096 0.000 1.902 123 A HA -0.157 4.163 4.320 0.000 0.000 0.217 123 A C 2.606 180.198 177.584 0.013 0.000 1.181 123 A CA 1.690 53.678 52.037 -0.082 0.000 0.623 123 A CB -0.719 18.217 19.000 -0.106 0.000 0.818 123 A HN 0.502 nan 8.150 nan 0.000 0.443 124 S N -0.128 115.586 115.700 0.023 0.000 2.356 124 S HA -0.091 4.379 4.470 0.000 0.000 0.223 124 S C 1.851 176.529 174.600 0.129 0.000 1.032 124 S CA 1.463 59.696 58.200 0.055 0.000 1.005 124 S CB -0.460 62.755 63.200 0.025 0.000 0.867 124 S HN 0.499 nan 8.310 nan 0.000 0.449 125 L N 1.079 122.396 121.223 0.156 0.000 2.046 125 L HA -0.162 4.178 4.340 0.000 0.000 0.208 125 L C 2.398 179.436 176.870 0.281 0.000 1.077 125 L CA 1.432 56.428 54.840 0.261 0.000 0.747 125 L CB -0.547 41.686 42.059 0.290 0.000 0.896 125 L HN 0.260 nan 8.230 nan 0.000 0.432 126 D N 0.152 120.692 120.400 0.233 0.000 2.104 126 D HA -0.197 4.443 4.640 0.000 0.000 0.194 126 D C 2.155 178.529 176.300 0.123 0.000 0.994 126 D CA 1.422 55.535 54.000 0.189 0.000 0.830 126 D CB 0.154 41.060 40.800 0.176 0.000 0.959 126 D HN 0.128 nan 8.370 nan 0.000 0.452 127 K N -0.792 119.674 120.400 0.110 0.000 2.057 127 K HA -0.124 4.196 4.320 0.000 0.000 0.207 127 K C 2.089 178.751 176.600 0.103 0.000 1.049 127 K CA 0.906 57.240 56.287 0.077 0.000 0.931 127 K CB -0.355 32.183 32.500 0.062 0.000 0.714 127 K HN 0.195 nan 8.250 nan 0.000 0.440 128 F N 1.932 121.884 119.950 0.004 0.000 2.134 128 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 128 F C 1.648 177.432 175.800 -0.026 0.000 1.097 128 F CA 1.318 59.308 58.000 -0.017 0.000 1.264 128 F CB -0.167 38.821 39.000 -0.019 0.000 1.001 128 F HN -0.121 nan 8.300 nan 0.000 0.479 129 L N -0.256 120.877 121.223 -0.151 0.000 2.156 129 L HA -0.081 4.259 4.340 0.000 0.000 0.208 129 L C 2.745 179.498 176.870 -0.195 0.000 1.095 129 L CA 0.910 55.606 54.840 -0.241 0.000 0.770 129 L CB -1.121 40.932 42.059 -0.010 0.000 0.914 129 L HN 0.233 nan 8.230 nan 0.000 0.439 130 A N -0.513 122.240 122.820 -0.111 0.000 1.930 130 A HA -0.143 4.177 4.320 0.000 0.000 0.217 130 A C 2.504 179.989 177.584 -0.165 0.000 1.175 130 A CA 1.820 53.794 52.037 -0.105 0.000 0.627 130 A CB -0.436 18.533 19.000 -0.053 0.000 0.815 130 A HN 0.351 nan 8.150 nan 0.000 0.443 131 S N -0.311 115.276 115.700 -0.189 0.000 2.368 131 S HA -0.118 4.352 4.470 0.000 0.000 0.224 131 S C 1.881 176.318 174.600 -0.271 0.000 1.029 131 S CA 1.361 59.444 58.200 -0.196 0.000 0.988 131 S CB -0.459 62.655 63.200 -0.143 0.000 0.838 131 S HN 0.331 nan 8.310 nan 0.000 0.462 132 V N 1.868 121.536 119.914 -0.409 0.000 2.343 132 V HA -0.174 3.946 4.120 0.000 0.000 0.247 132 V C 2.451 178.357 176.094 -0.314 0.000 1.051 132 V CA 1.914 63.975 62.300 -0.399 0.000 1.036 132 V CB -0.933 30.554 31.823 -0.560 0.000 0.654 132 V HN 0.432 nan 8.190 nan 0.000 0.451 133 S N -0.448 115.079 115.700 -0.289 0.000 2.370 133 S HA -0.222 4.248 4.470 0.000 0.000 0.226 133 S C 2.072 176.373 174.600 -0.499 0.000 1.033 133 S CA 2.013 59.996 58.200 -0.361 0.000 1.011 133 S CB -0.441 62.639 63.200 -0.199 0.000 0.852 133 S HN 0.688 nan 8.310 nan 0.000 0.457 134 T N 2.051 116.397 114.554 -0.347 0.000 2.708 134 T HA -0.056 4.294 4.350 0.000 0.000 0.266 134 T C 1.960 176.483 174.700 -0.295 0.000 1.037 134 T CA 1.259 63.176 62.100 -0.304 0.000 1.146 134 T CB -0.412 68.335 68.868 -0.202 0.000 0.865 134 T HN 0.188 nan 8.240 nan 0.000 0.435 135 V N 1.681 121.442 119.914 -0.255 0.000 2.261 135 V HA -0.119 4.001 4.120 0.000 0.000 0.246 135 V C 2.520 178.468 176.094 -0.244 0.000 1.047 135 V CA 1.491 63.668 62.300 -0.204 0.000 1.015 135 V CB -0.705 31.020 31.823 -0.164 0.000 0.642 135 V HN 0.449 nan 8.190 nan 0.000 0.446 136 L N 0.698 121.721 121.223 -0.332 0.000 2.187 136 L HA -0.141 4.199 4.340 0.000 0.000 0.213 136 L C 2.230 178.850 176.870 -0.417 0.000 1.100 136 L CA 2.036 56.656 54.840 -0.367 0.000 0.765 136 L CB -0.770 41.015 42.059 -0.457 0.000 0.904 136 L HN 0.638 nan 8.230 nan 0.000 0.437 137 T N -5.501 108.676 114.554 -0.628 0.000 3.129 137 T HA 0.054 4.404 4.350 0.000 0.000 0.267 137 T C 1.597 176.042 174.700 -0.425 0.000 1.018 137 T CA 0.335 61.936 62.100 -0.832 0.000 0.903 137 T CB 0.182 68.255 68.868 -1.325 0.000 1.067 137 T HN 0.288 nan 8.240 nan 0.000 0.549 138 S N 1.708 117.263 115.700 -0.241 0.000 2.474 138 S HA 0.041 4.511 4.470 0.000 0.000 0.235 138 S C 1.447 176.028 174.600 -0.031 0.000 0.997 138 S CA 0.187 58.307 58.200 -0.133 0.000 0.949 138 S CB -0.435 62.694 63.200 -0.117 0.000 0.766 138 S HN 0.599 nan 8.310 nan 0.000 0.517 139 K N -0.455 119.963 120.400 0.030 0.000 2.440 139 K HA 0.281 4.601 4.320 0.000 0.000 0.206 139 K C 0.343 177.017 176.600 0.123 0.000 1.025 139 K CA -0.276 56.048 56.287 0.063 0.000 1.135 139 K CB 0.001 32.516 32.500 0.024 0.000 0.856 139 K HN 0.195 nan 8.250 nan 0.000 0.502 140 Y N 2.062 122.310 120.300 -0.087 0.000 2.224 140 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 140 Y C 1.100 176.998 175.900 -0.003 0.000 1.146 140 Y CA 0.986 59.051 58.100 -0.059 0.000 1.182 140 Y CB 0.065 38.491 38.460 -0.056 0.000 0.983 140 Y HN 0.135 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.594 120.500 0.157 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.158 56.100 0.098 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535