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 2d36_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEVIKSIMR KFPLGVAIVT TNWKGELVGM TVNTFNSLSL NPPLVSFFAD DATA SEQUENCE RMKGNDIPYK ESKYFVVNFT DNEELFNIFA LKPVKERFRE IKYKEGIGGC DATA SEQUENCE PILYDSYAYI EAKLYDTIDV GDHSIIVGEV IDGYQIRDNF TPLVYMNRKY DATA SEQUENCE YKLS 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 1.246 124.066 122.820 -0.001 0.000 2.457 2 A HA 0.530 4.850 4.320 0.000 0.000 0.298 2 A C 0.216 177.800 177.584 -0.001 0.000 1.288 2 A CA 0.177 52.212 52.037 -0.002 0.000 0.956 2 A CB -0.202 18.795 19.000 -0.005 0.000 1.135 2 A HN 0.698 nan 8.150 nan 0.000 0.535 3 E N 2.470 122.671 120.200 0.002 0.000 2.511 3 E HA 0.252 4.602 4.350 0.000 0.000 0.214 3 E C 0.771 177.374 176.600 0.004 0.000 1.062 3 E CA 0.044 56.446 56.400 0.005 0.000 1.213 3 E CB -0.126 29.579 29.700 0.009 0.000 1.214 3 E HN 0.370 nan 8.360 nan 0.000 0.441 4 V N 1.107 121.021 119.914 0.000 0.000 2.809 4 V HA -0.185 3.935 4.120 0.000 0.000 0.256 4 V C 2.177 178.269 176.094 -0.004 0.000 1.080 4 V CA 1.428 63.727 62.300 -0.002 0.000 1.102 4 V CB -0.846 30.974 31.823 -0.005 0.000 0.705 4 V HN 0.600 nan 8.190 nan 0.000 0.475 5 I N -1.736 118.830 120.570 -0.006 0.000 2.493 5 I HA -0.160 4.011 4.170 0.000 0.000 0.254 5 I C 2.267 178.382 176.117 -0.003 0.000 1.160 5 I CA 1.730 63.023 61.300 -0.012 0.000 1.445 5 I CB -0.561 37.429 38.000 -0.017 0.000 1.086 5 I HN 0.210 nan 8.210 nan 0.000 0.433 6 K N 1.055 121.460 120.400 0.008 0.000 2.116 6 K HA -0.077 4.243 4.320 0.000 0.000 0.203 6 K C 2.397 179.012 176.600 0.025 0.000 1.052 6 K CA 1.214 57.514 56.287 0.022 0.000 0.952 6 K CB 0.060 32.576 32.500 0.027 0.000 0.729 6 K HN 0.310 nan 8.250 nan 0.000 0.446 7 S N 0.757 116.467 115.700 0.017 0.000 2.423 7 S HA -0.057 4.413 4.470 0.000 0.000 0.231 7 S C 1.811 176.422 174.600 0.018 0.000 1.014 7 S CA 0.767 58.977 58.200 0.016 0.000 0.965 7 S CB -0.093 63.113 63.200 0.010 0.000 0.785 7 S HN 0.219 nan 8.310 nan 0.000 0.495 8 I N 1.044 121.621 120.570 0.012 0.000 2.333 8 I HA -0.081 4.089 4.170 0.000 0.000 0.246 8 I C 2.277 178.419 176.117 0.042 0.000 1.106 8 I CA 0.786 62.093 61.300 0.011 0.000 1.411 8 I CB -0.186 37.801 38.000 -0.020 0.000 1.082 8 I HN 0.304 nan 8.210 nan 0.000 0.420 9 M N -0.177 119.449 119.600 0.045 0.000 2.296 9 M HA -0.146 4.334 4.480 0.000 0.000 0.265 9 M C 2.224 178.605 176.300 0.134 0.000 1.064 9 M CA 1.433 56.796 55.300 0.106 0.000 1.109 9 M CB -1.242 31.410 32.600 0.086 0.000 1.396 9 M HN 0.176 nan 8.290 nan 0.000 0.430 10 R N 0.357 120.901 120.500 0.075 0.000 2.189 10 R HA -0.051 4.289 4.340 0.000 0.000 0.218 10 R C 1.232 177.535 176.300 0.004 0.000 1.074 10 R CA 0.724 56.844 56.100 0.033 0.000 0.991 10 R CB 0.273 30.582 30.300 0.015 0.000 0.883 10 R HN 0.272 nan 8.270 nan 0.000 0.457 11 K N -0.401 120.022 120.400 0.039 0.000 2.387 11 K HA 0.035 4.355 4.320 0.000 0.000 0.198 11 K C -0.303 176.341 176.600 0.074 0.000 1.022 11 K CA -0.015 56.283 56.287 0.019 0.000 1.128 11 K CB 0.317 32.829 32.500 0.019 0.000 0.853 11 K HN -0.026 nan 8.250 nan 0.000 0.523 12 F N 5.090 125.011 119.950 -0.047 0.000 2.361 12 F HA 0.283 4.810 4.527 0.000 0.000 0.364 12 F C -2.316 173.467 175.800 -0.028 0.000 1.120 12 F CA -3.170 54.811 58.000 -0.032 0.000 1.102 12 F CB 0.941 39.937 39.000 -0.008 0.000 1.183 12 F HN -0.121 nan 8.300 nan 0.000 0.476 13 P HA 0.242 nan 4.420 nan 0.000 0.276 13 P C -1.234 175.789 177.300 -0.462 0.000 1.235 13 P CA 0.052 62.911 63.100 -0.402 0.000 0.772 13 P CB 1.467 32.961 31.700 -0.344 0.000 0.871 14 L N 2.129 123.248 121.223 -0.175 0.000 2.408 14 L HA 0.544 4.884 4.340 0.000 0.000 0.268 14 L C 0.946 177.824 176.870 0.014 0.000 0.986 14 L CA -0.965 53.828 54.840 -0.079 0.000 0.820 14 L CB 2.310 44.388 42.059 0.032 0.000 1.303 14 L HN 0.399 nan 8.230 nan 0.000 0.411 15 G N 1.389 110.212 108.800 0.037 0.000 2.491 15 G HA2 0.469 4.429 3.960 0.000 0.000 0.242 15 G HA3 0.469 4.429 3.960 0.000 0.000 0.242 15 G C -0.338 174.611 174.900 0.082 0.000 1.266 15 G CA -0.237 44.921 45.100 0.097 0.000 0.844 15 G HN 0.467 nan 8.290 nan 0.000 0.571 16 V N -0.705 119.235 119.914 0.043 0.000 2.864 16 V HA 0.995 5.115 4.120 0.000 0.000 0.314 16 V C 0.130 176.256 176.094 0.054 0.000 1.073 16 V CA -0.544 61.712 62.300 -0.074 0.000 0.956 16 V CB 1.225 32.789 31.823 -0.431 0.000 1.023 16 V HN 1.605 nan 8.190 nan 0.000 0.435 17 A N 2.964 125.797 122.820 0.021 0.000 2.588 17 A HA 0.917 5.237 4.320 0.000 0.000 0.290 17 A C -1.373 176.128 177.584 -0.138 0.000 1.136 17 A CA -0.743 51.228 52.037 -0.111 0.000 0.681 17 A CB 1.615 20.276 19.000 -0.565 0.000 1.282 17 A HN 0.945 nan 8.150 nan 0.000 0.421 18 I N 1.228 121.591 120.570 -0.345 0.000 2.418 18 I HA 0.465 4.635 4.170 0.000 0.000 0.287 18 I C -0.380 175.438 176.117 -0.499 0.000 1.008 18 I CA -1.020 60.038 61.300 -0.402 0.000 1.104 18 I CB 1.961 39.631 38.000 -0.550 0.000 1.264 18 I HN 0.555 nan 8.210 nan 0.000 0.438 19 V N 2.805 122.423 119.914 -0.493 0.000 2.427 19 V HA 0.776 4.896 4.120 0.000 0.000 0.286 19 V C 0.179 176.158 176.094 -0.192 0.000 1.034 19 V CA -0.119 61.891 62.300 -0.484 0.000 0.893 19 V CB 1.105 32.325 31.823 -1.004 0.000 0.982 19 V HN 0.815 nan 8.190 nan 0.000 0.452 20 T N 1.362 115.904 114.554 -0.021 0.000 2.942 20 T HA 0.823 5.173 4.350 0.000 0.000 0.289 20 T C -0.173 174.702 174.700 0.293 0.000 1.044 20 T CA -0.397 61.792 62.100 0.148 0.000 1.023 20 T CB 1.967 70.889 68.868 0.090 0.000 1.123 20 T HN 1.115 nan 8.240 nan 0.000 0.512 21 T N 0.489 115.184 114.554 0.234 0.000 2.792 21 T HA 0.440 4.790 4.350 0.000 0.000 0.303 21 T C -1.760 172.987 174.700 0.079 0.000 1.310 21 T CA -0.810 61.408 62.100 0.196 0.000 1.007 21 T CB 1.739 70.745 68.868 0.230 0.000 1.335 21 T HN 0.763 nan 8.240 nan 0.000 0.504 22 N N 1.961 120.721 118.700 0.100 0.000 2.457 22 N HA 0.249 4.990 4.740 0.000 0.000 0.250 22 N C -1.586 174.025 175.510 0.167 0.000 0.982 22 N CA -0.409 52.682 53.050 0.069 0.000 0.941 22 N CB 0.772 39.289 38.487 0.049 0.000 1.120 22 N HN 0.631 nan 8.380 nan 0.000 0.505 23 W N 6.207 127.464 121.300 -0.072 0.000 2.309 23 W HA 0.359 5.019 4.660 0.000 0.000 0.332 23 W C -0.075 176.413 176.519 -0.052 0.000 0.962 23 W CA -1.081 56.222 57.345 -0.070 0.000 1.497 23 W CB -0.364 29.029 29.460 -0.113 0.000 1.308 23 W HN 0.615 nan 8.180 nan 0.000 0.384 24 K N 4.052 124.456 120.400 0.007 0.000 3.148 24 K HA -0.195 4.125 4.320 0.000 0.000 0.267 24 K C 1.141 177.657 176.600 -0.141 0.000 0.996 24 K CA 1.067 57.281 56.287 -0.123 0.000 0.737 24 K CB -1.323 31.006 32.500 -0.285 0.000 1.308 24 K HN 1.017 nan 8.250 nan 0.000 0.470 25 G N -0.084 108.674 108.800 -0.070 0.000 2.284 25 G HA2 -0.388 3.572 3.960 0.000 0.000 0.247 25 G HA3 -0.388 3.572 3.960 0.000 0.000 0.247 25 G C -0.048 174.795 174.900 -0.095 0.000 1.012 25 G CA 0.437 45.491 45.100 -0.076 0.000 0.618 25 G HN 0.511 nan 8.290 nan 0.000 0.521 26 E N 1.144 121.276 120.200 -0.114 0.000 2.180 26 E HA 0.465 4.815 4.350 0.000 0.000 0.283 26 E C 0.524 177.096 176.600 -0.046 0.000 1.061 26 E CA -0.568 55.781 56.400 -0.084 0.000 0.861 26 E CB 0.114 29.749 29.700 -0.108 0.000 1.056 26 E HN 0.374 nan 8.360 nan 0.000 0.407 27 L N 5.841 126.953 121.223 -0.186 0.000 2.361 27 L HA 0.224 4.564 4.340 0.000 0.000 0.278 27 L C -0.023 176.772 176.870 -0.126 0.000 1.113 27 L CA -0.502 54.077 54.840 -0.436 0.000 0.849 27 L CB 0.448 41.827 42.059 -1.134 0.000 1.155 27 L HN 0.371 nan 8.230 nan 0.000 0.452 28 V N 0.475 120.445 119.914 0.093 0.000 2.962 28 V HA 1.068 5.188 4.120 0.000 0.000 0.313 28 V C -0.161 176.202 176.094 0.448 0.000 1.099 28 V CA -0.358 62.153 62.300 0.352 0.000 0.971 28 V CB 1.795 33.736 31.823 0.197 0.000 1.028 28 V HN 0.758 nan 8.190 nan 0.000 0.430 29 G N 3.174 112.287 108.800 0.522 0.000 2.684 29 G HA2 0.812 4.772 3.960 0.000 0.000 0.290 29 G HA3 0.812 4.772 3.960 0.000 0.000 0.290 29 G C -1.206 173.907 174.900 0.354 0.000 1.425 29 G CA -0.510 44.807 45.100 0.360 0.000 0.822 29 G HN 1.724 nan 8.290 nan 0.000 0.482 30 M N -0.878 118.803 119.600 0.135 0.000 2.471 30 M HA 0.572 5.052 4.480 0.000 0.000 0.284 30 M C -0.937 175.357 176.300 -0.011 0.000 1.203 30 M CA -0.729 54.650 55.300 0.131 0.000 0.915 30 M CB 1.771 34.440 32.600 0.115 0.000 1.734 30 M HN 0.344 nan 8.290 nan 0.000 0.485 31 T N 2.911 117.513 114.554 0.079 0.000 2.888 31 T HA 0.455 4.805 4.350 0.000 0.000 0.301 31 T C -0.047 174.631 174.700 -0.036 0.000 1.001 31 T CA -0.334 61.804 62.100 0.063 0.000 1.147 31 T CB 0.262 69.232 68.868 0.170 0.000 0.931 31 T HN 0.708 nan 8.240 nan 0.000 0.541 32 V N 1.603 121.461 119.914 -0.094 0.000 2.823 32 V HA 0.708 4.828 4.120 0.000 0.000 0.312 32 V C -0.022 176.022 176.094 -0.083 0.000 1.072 32 V CA -1.178 61.066 62.300 -0.094 0.000 0.937 32 V CB 2.211 33.943 31.823 -0.151 0.000 1.013 32 V HN 0.797 nan 8.190 nan 0.000 0.430 33 N N 0.651 119.313 118.700 -0.063 0.000 2.282 33 N HA 0.097 4.837 4.740 0.000 0.000 0.240 33 N C 0.602 176.113 175.510 0.002 0.000 1.182 33 N CA 0.317 53.343 53.050 -0.040 0.000 0.874 33 N CB 0.342 38.773 38.487 -0.093 0.000 1.126 33 N HN 0.919 nan 8.380 nan 0.000 0.516 34 T N -4.207 110.337 114.554 -0.017 0.000 3.091 34 T HA 0.268 4.618 4.350 0.000 0.000 0.277 34 T C -0.125 174.450 174.700 -0.208 0.000 0.996 34 T CA -0.665 61.319 62.100 -0.193 0.000 0.897 34 T CB -0.652 68.059 68.868 -0.263 0.000 1.109 34 T HN 0.116 nan 8.240 nan 0.000 0.534 35 F N 3.026 122.906 119.950 -0.118 0.000 2.495 35 F HA 0.602 5.129 4.527 0.000 0.000 0.365 35 F C 0.038 175.828 175.800 -0.017 0.000 1.090 35 F CA -0.292 57.685 58.000 -0.038 0.000 1.235 35 F CB 0.381 39.369 39.000 -0.020 0.000 1.119 35 F HN 0.093 nan 8.300 nan 0.000 0.562 36 N N 2.345 120.445 118.700 -1.000 0.000 2.927 36 N HA 0.132 4.872 4.740 0.000 0.000 0.248 36 N C -1.798 173.276 175.510 -0.726 0.000 1.443 36 N CA -0.601 52.014 53.050 -0.726 0.000 0.870 36 N CB 2.198 40.495 38.487 -0.316 0.000 1.444 36 N HN 0.526 nan 8.380 nan 0.000 0.519 37 S N 0.854 116.328 115.700 -0.377 0.000 2.528 37 S HA 0.283 4.753 4.470 0.000 0.000 0.277 37 S C 0.852 175.376 174.600 -0.127 0.000 1.297 37 S CA -0.285 57.798 58.200 -0.195 0.000 1.052 37 S CB 0.240 63.387 63.200 -0.088 0.000 0.917 37 S HN 0.468 nan 8.310 nan 0.000 0.492 38 L N 5.118 126.289 121.223 -0.088 0.000 2.425 38 L HA 0.524 4.864 4.340 0.000 0.000 0.215 38 L C 0.392 177.242 176.870 -0.034 0.000 1.065 38 L CA 0.766 55.579 54.840 -0.046 0.000 0.842 38 L CB 0.310 42.356 42.059 -0.022 0.000 1.033 38 L HN 0.650 nan 8.230 nan 0.000 0.474 39 S N -2.076 113.599 115.700 -0.043 0.000 2.543 39 S HA 0.415 4.885 4.470 0.000 0.000 0.274 39 S C -0.051 174.522 174.600 -0.045 0.000 1.149 39 S CA -0.629 57.546 58.200 -0.042 0.000 0.866 39 S CB 0.646 63.813 63.200 -0.055 0.000 1.111 39 S HN 0.093 nan 8.310 nan 0.000 0.457 40 L N 2.692 123.894 121.223 -0.035 0.000 2.425 40 L HA 0.484 4.824 4.340 0.000 0.000 0.215 40 L C 0.904 177.753 176.870 -0.034 0.000 1.065 40 L CA 0.176 54.997 54.840 -0.031 0.000 0.842 40 L CB 0.121 42.167 42.059 -0.021 0.000 1.033 40 L HN 0.639 nan 8.230 nan 0.000 0.474 41 N N 0.938 119.618 118.700 -0.034 0.000 2.577 41 N HA 0.277 5.017 4.740 0.000 0.000 0.275 41 N C -2.502 172.987 175.510 -0.036 0.000 1.091 41 N CA -1.086 51.945 53.050 -0.032 0.000 0.843 41 N CB 1.960 40.437 38.487 -0.018 0.000 1.295 41 N HN -0.083 nan 8.380 nan 0.000 0.530 42 P HA 0.285 nan 4.420 nan 0.000 0.274 42 P C -2.886 174.350 177.300 -0.106 0.000 1.237 42 P CA -1.322 61.727 63.100 -0.084 0.000 0.793 42 P CB 0.214 31.841 31.700 -0.121 0.000 0.977 43 P HA 0.193 nan 4.420 nan 0.000 0.268 43 P C -0.647 176.599 177.300 -0.091 0.000 1.485 43 P CA 0.364 63.423 63.100 -0.069 0.000 1.102 43 P CB 0.055 31.730 31.700 -0.042 0.000 1.501 44 L N 4.172 125.332 121.223 -0.105 0.000 2.325 44 L HA 0.638 4.979 4.340 0.000 0.000 0.278 44 L C 0.770 177.634 176.870 -0.010 0.000 1.023 44 L CA -1.218 53.563 54.840 -0.097 0.000 0.811 44 L CB 2.010 43.963 42.059 -0.178 0.000 1.249 44 L HN 0.126 nan 8.230 nan 0.000 0.431 45 V N -0.435 119.526 119.914 0.078 0.000 3.046 45 V HA 0.962 5.082 4.120 0.000 0.000 0.316 45 V C -0.200 175.991 176.094 0.161 0.000 1.104 45 V CA -0.513 61.841 62.300 0.090 0.000 1.006 45 V CB 1.788 33.782 31.823 0.286 0.000 1.058 45 V HN 0.905 nan 8.190 nan 0.000 0.440 46 S N 1.397 117.117 115.700 0.033 0.000 2.596 46 S HA 0.945 5.415 4.470 0.000 0.000 0.270 46 S C -1.034 173.621 174.600 0.092 0.000 1.155 46 S CA -0.581 57.668 58.200 0.081 0.000 0.827 46 S CB 1.988 65.204 63.200 0.026 0.000 1.130 46 S HN 2.113 nan 8.310 nan 0.000 0.467 47 F N -1.439 118.467 119.950 -0.075 0.000 2.685 47 F HA 0.885 5.412 4.527 0.000 0.000 0.315 47 F C -2.146 173.697 175.800 0.072 0.000 1.126 47 F CA -1.609 56.296 58.000 -0.158 0.000 0.950 47 F CB 0.745 39.669 39.000 -0.127 0.000 1.360 47 F HN 0.451 nan 8.300 nan 0.000 0.469 48 F N 1.931 121.951 119.950 0.117 0.000 2.436 48 F HA 0.781 5.308 4.527 0.000 0.000 0.340 48 F C 0.217 176.137 175.800 0.200 0.000 1.113 48 F CA -2.012 56.043 58.000 0.091 0.000 1.022 48 F CB 1.394 40.494 39.000 0.166 0.000 1.128 48 F HN 0.848 nan 8.300 nan 0.000 0.466 49 A N 2.379 125.332 122.820 0.222 0.000 2.303 49 A HA 0.416 4.736 4.320 0.000 0.000 0.320 49 A C -0.578 176.862 177.584 -0.241 0.000 1.192 49 A CA -0.697 51.381 52.037 0.068 0.000 0.821 49 A CB 0.563 19.580 19.000 0.029 0.000 1.188 49 A HN 0.617 nan 8.150 nan 0.000 0.492 50 D N 2.190 122.343 120.400 -0.411 0.000 2.358 50 D HA 0.066 4.706 4.640 0.000 0.000 0.258 50 D C 1.110 177.229 176.300 -0.302 0.000 1.223 50 D CA 0.016 53.598 54.000 -0.697 0.000 0.886 50 D CB 0.649 41.239 40.800 -0.349 0.000 1.120 50 D HN 0.563 nan 8.370 nan 0.000 0.482 51 R N 3.573 123.919 120.500 -0.257 0.000 2.119 51 R HA -0.040 4.300 4.340 0.000 0.000 0.222 51 R C 1.857 178.116 176.300 -0.069 0.000 1.088 51 R CA 0.424 56.456 56.100 -0.114 0.000 0.984 51 R CB -0.052 30.204 30.300 -0.074 0.000 0.884 51 R HN 0.493 nan 8.270 nan 0.000 0.447 52 M N 1.335 120.896 119.600 -0.065 0.000 2.117 52 M HA -0.107 4.373 4.480 0.000 0.000 0.262 52 M C 1.743 178.033 176.300 -0.018 0.000 1.065 52 M CA 1.632 56.916 55.300 -0.025 0.000 1.114 52 M CB -0.654 31.942 32.600 -0.007 0.000 1.361 52 M HN 0.041 nan 8.290 nan 0.000 0.408 53 K N -0.409 119.974 120.400 -0.029 0.000 2.486 53 K HA 0.147 4.467 4.320 0.000 0.000 0.194 53 K C 0.990 177.585 176.600 -0.009 0.000 1.033 53 K CA 0.599 56.881 56.287 -0.009 0.000 1.004 53 K CB -0.045 32.451 32.500 -0.005 0.000 0.798 53 K HN 0.588 nan 8.250 nan 0.000 0.495 54 G N 2.064 110.848 108.800 -0.026 0.000 2.153 54 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 54 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 54 G C 0.502 175.372 174.900 -0.050 0.000 0.994 54 G CA 0.436 45.519 45.100 -0.030 0.000 0.698 54 G HN 0.266 nan 8.290 nan 0.000 0.521 55 N N 1.166 119.848 118.700 -0.029 0.000 2.381 55 N HA -0.018 4.722 4.740 0.000 0.000 0.182 55 N C 1.949 177.505 175.510 0.078 0.000 1.025 55 N CA 1.478 54.545 53.050 0.029 0.000 0.888 55 N CB -0.202 38.320 38.487 0.058 0.000 0.965 55 N HN 0.773 nan 8.380 nan 0.000 0.438 56 D N 0.508 120.910 120.400 0.003 0.000 2.149 56 D HA -0.086 4.554 4.640 0.000 0.000 0.201 56 D C 1.884 178.150 176.300 -0.056 0.000 0.972 56 D CA 0.382 54.392 54.000 0.017 0.000 0.835 56 D CB -0.500 40.278 40.800 -0.037 0.000 0.966 56 D HN 0.220 nan 8.370 nan 0.000 0.476 57 I N 1.597 122.065 120.570 -0.169 0.000 2.127 57 I HA -0.201 3.969 4.170 0.000 0.000 0.241 57 I C -0.507 175.249 176.117 -0.601 0.000 1.075 57 I CA 1.312 62.449 61.300 -0.271 0.000 1.334 57 I CB -1.375 36.509 38.000 -0.194 0.000 1.040 57 I HN 0.051 nan 8.210 nan 0.000 0.405 58 P HA -0.202 nan 4.420 nan 0.000 0.216 58 P C 1.284 178.009 177.300 -0.959 0.000 1.153 58 P CA 1.804 63.880 63.100 -1.707 0.000 0.858 58 P CB -0.139 30.629 31.700 -1.553 0.000 0.789 59 Y N -0.479 119.659 120.300 -0.271 0.000 2.365 59 Y HA 0.029 4.579 4.550 0.000 0.000 0.293 59 Y C 2.168 178.050 175.900 -0.029 0.000 1.119 59 Y CA 0.863 58.929 58.100 -0.057 0.000 1.203 59 Y CB -0.922 37.544 38.460 0.010 0.000 1.026 59 Y HN -0.131 nan 8.280 nan 0.000 0.549 60 K N 0.422 120.837 120.400 0.025 0.000 2.280 60 K HA -0.156 4.164 4.320 0.000 0.000 0.202 60 K C 0.872 177.483 176.600 0.020 0.000 1.047 60 K CA 1.490 57.787 56.287 0.016 0.000 0.942 60 K CB -0.089 32.403 32.500 -0.013 0.000 0.739 60 K HN 0.466 nan 8.250 nan 0.000 0.457 61 E N -0.136 120.060 120.200 -0.006 0.000 2.548 61 E HA 0.095 4.445 4.350 0.000 0.000 0.206 61 E C -0.607 176.070 176.600 0.128 0.000 1.005 61 E CA -0.187 56.266 56.400 0.088 0.000 0.951 61 E CB 1.080 30.913 29.700 0.220 0.000 1.035 61 E HN 0.028 nan 8.360 nan 0.000 0.470 62 S N 0.044 115.799 115.700 0.092 0.000 2.638 62 S HA 0.356 4.826 4.470 0.000 0.000 0.302 62 S C 0.643 175.285 174.600 0.069 0.000 1.096 62 S CA -0.893 57.377 58.200 0.116 0.000 0.953 62 S CB 2.091 65.382 63.200 0.151 0.000 1.107 62 S HN -0.062 nan 8.310 nan 0.000 0.503 63 K N -0.199 120.184 120.400 -0.029 0.000 2.242 63 K HA 0.199 4.519 4.320 0.000 0.000 0.200 63 K C -0.456 175.924 176.600 -0.367 0.000 1.050 63 K CA 1.060 57.183 56.287 -0.273 0.000 0.981 63 K CB 0.058 32.241 32.500 -0.529 0.000 0.795 63 K HN 0.574 nan 8.250 nan 0.000 0.477 64 Y N -0.242 120.140 120.300 0.137 0.000 2.659 64 Y HA 0.446 4.996 4.550 0.000 0.000 0.333 64 Y C -0.148 175.908 175.900 0.260 0.000 1.064 64 Y CA -1.767 56.395 58.100 0.102 0.000 1.141 64 Y CB 1.248 39.743 38.460 0.059 0.000 1.316 64 Y HN -0.054 nan 8.280 nan 0.000 0.509 65 F N -2.091 118.078 119.950 0.365 0.000 2.703 65 F HA 0.777 5.304 4.527 0.000 0.000 0.308 65 F C -2.322 173.588 175.800 0.184 0.000 1.126 65 F CA -1.458 56.711 58.000 0.282 0.000 0.959 65 F CB 0.386 39.601 39.000 0.359 0.000 1.297 65 F HN 0.210 nan 8.300 nan 0.000 0.441 66 V N 2.670 122.807 119.914 0.372 0.000 2.555 66 V HA 0.671 4.792 4.120 0.000 0.000 0.302 66 V C -0.669 175.487 176.094 0.103 0.000 1.038 66 V CA -0.958 61.454 62.300 0.186 0.000 0.887 66 V CB 1.820 33.679 31.823 0.059 0.000 0.991 66 V HN 0.777 nan 8.190 nan 0.000 0.434 67 V N 4.644 124.545 119.914 -0.021 0.000 2.370 67 V HA 0.420 4.540 4.120 0.000 0.000 0.279 67 V C -0.016 175.726 176.094 -0.586 0.000 1.029 67 V CA -0.708 61.333 62.300 -0.432 0.000 0.870 67 V CB 1.230 32.651 31.823 -0.670 0.000 0.984 67 V HN 0.846 nan 8.190 nan 0.000 0.451 68 N N 4.345 122.640 118.700 -0.675 0.000 2.408 68 N HA 0.515 5.255 4.740 0.000 0.000 0.280 68 N C -1.283 173.738 175.510 -0.814 0.000 1.002 68 N CA -0.288 52.420 53.050 -0.570 0.000 0.907 68 N CB 2.011 40.239 38.487 -0.432 0.000 1.161 68 N HN 0.423 nan 8.380 nan 0.000 0.488 69 F N 0.581 120.266 119.950 -0.442 0.000 2.411 69 F HA 0.366 4.893 4.527 0.000 0.000 0.352 69 F C 1.072 176.242 175.800 -1.050 0.000 1.123 69 F CA -0.471 57.132 58.000 -0.662 0.000 1.044 69 F CB 1.868 40.430 39.000 -0.730 0.000 1.135 69 F HN 0.196 nan 8.300 nan 0.000 0.461 70 T N 0.569 114.791 114.554 -0.554 0.000 2.864 70 T HA 0.378 4.728 4.350 0.000 0.000 0.299 70 T C -0.650 174.093 174.700 0.072 0.000 1.166 70 T CA -0.689 61.164 62.100 -0.412 0.000 1.007 70 T CB 1.414 70.018 68.868 -0.441 0.000 1.219 70 T HN 0.619 nan 8.240 nan 0.000 0.506 71 D N 1.068 121.591 120.400 0.205 0.000 2.501 71 D HA 0.176 4.816 4.640 0.000 0.000 0.224 71 D C 0.010 176.399 176.300 0.147 0.000 1.202 71 D CA -0.351 53.836 54.000 0.310 0.000 0.829 71 D CB -0.270 40.761 40.800 0.385 0.000 1.023 71 D HN 0.319 nan 8.370 nan 0.000 0.499 72 N N 1.368 120.049 118.700 -0.032 0.000 2.485 72 N HA 0.064 4.804 4.740 0.000 0.000 0.243 72 N C 0.746 176.162 175.510 -0.156 0.000 0.987 72 N CA -0.237 52.767 53.050 -0.078 0.000 0.940 72 N CB 1.002 39.427 38.487 -0.104 0.000 1.122 72 N HN 0.012 nan 8.380 nan 0.000 0.509 73 E N 2.001 122.182 120.200 -0.032 0.000 2.130 73 E HA -0.316 4.034 4.350 0.000 0.000 0.196 73 E C 0.930 177.469 176.600 -0.102 0.000 0.998 73 E CA 1.180 57.539 56.400 -0.068 0.000 0.806 73 E CB 0.075 29.719 29.700 -0.093 0.000 0.738 73 E HN 0.816 nan 8.360 nan 0.000 0.459 74 E N 1.365 121.516 120.200 -0.082 0.000 2.153 74 E HA -0.196 4.154 4.350 0.000 0.000 0.194 74 E C 2.123 178.677 176.600 -0.076 0.000 0.988 74 E CA 0.700 57.065 56.400 -0.059 0.000 0.811 74 E CB -0.045 29.630 29.700 -0.042 0.000 0.746 74 E HN 0.275 nan 8.360 nan 0.000 0.466 75 L N -0.145 120.981 121.223 -0.162 0.000 2.093 75 L HA -0.124 4.216 4.340 0.000 0.000 0.208 75 L C 2.244 179.065 176.870 -0.081 0.000 1.085 75 L CA 0.757 55.508 54.840 -0.149 0.000 0.755 75 L CB -0.337 41.537 42.059 -0.309 0.000 0.904 75 L HN 0.191 nan 8.230 nan 0.000 0.435 76 F N 0.157 120.069 119.950 -0.064 0.000 2.171 76 F HA -0.197 4.330 4.527 0.000 0.000 0.300 76 F C 2.475 178.289 175.800 0.022 0.000 1.090 76 F CA 1.051 59.019 58.000 -0.053 0.000 1.293 76 F CB -0.766 38.092 39.000 -0.237 0.000 1.013 76 F HN 0.151 nan 8.300 nan 0.000 0.486 77 N N 0.345 119.137 118.700 0.154 0.000 2.188 77 N HA -0.097 4.643 4.740 0.000 0.000 0.184 77 N C 2.090 177.624 175.510 0.040 0.000 1.018 77 N CA 1.028 54.146 53.050 0.114 0.000 0.858 77 N CB -0.317 38.216 38.487 0.077 0.000 0.989 77 N HN 0.269 nan 8.380 nan 0.000 0.426 78 I N -0.281 120.278 120.570 -0.018 0.000 2.252 78 I HA -0.208 3.962 4.170 0.000 0.000 0.245 78 I C 0.893 176.834 176.117 -0.295 0.000 1.102 78 I CA 1.086 62.273 61.300 -0.189 0.000 1.385 78 I CB -0.126 37.698 38.000 -0.293 0.000 1.064 78 I HN -0.034 nan 8.210 nan 0.000 0.414 79 F N -0.072 119.827 119.950 -0.084 0.000 2.692 79 F HA 0.235 4.762 4.527 0.000 0.000 0.303 79 F C 1.687 177.478 175.800 -0.014 0.000 1.114 79 F CA 0.267 58.219 58.000 -0.079 0.000 1.361 79 F CB 0.044 38.973 39.000 -0.118 0.000 1.063 79 F HN -0.039 nan 8.300 nan 0.000 0.550 80 A N -1.139 121.750 122.820 0.115 0.000 2.141 80 A HA 0.359 4.679 4.320 0.000 0.000 0.201 80 A C 1.509 179.119 177.584 0.044 0.000 1.344 80 A CA 0.248 52.338 52.037 0.087 0.000 0.971 80 A CB 0.104 19.169 19.000 0.109 0.000 1.035 80 A HN 0.328 nan 8.150 nan 0.000 0.480 81 L N -0.949 120.281 121.223 0.013 0.000 2.685 81 L HA 0.257 4.597 4.340 0.000 0.000 0.235 81 L C 0.340 177.192 176.870 -0.030 0.000 1.070 81 L CA 0.052 54.895 54.840 0.005 0.000 0.888 81 L CB 0.139 42.210 42.059 0.021 0.000 1.203 81 L HN 0.005 nan 8.230 nan 0.000 0.499 82 K N 2.142 122.494 120.400 -0.080 0.000 2.185 82 K HA 0.284 4.604 4.320 0.000 0.000 0.271 82 K C -2.263 174.284 176.600 -0.087 0.000 1.013 82 K CA -1.767 54.459 56.287 -0.101 0.000 0.943 82 K CB 0.560 32.959 32.500 -0.168 0.000 0.998 82 K HN -0.183 nan 8.250 nan 0.000 0.468 83 P HA -0.055 nan 4.420 nan 0.000 0.266 83 P C 0.989 178.262 177.300 -0.046 0.000 1.195 83 P CA -0.015 63.064 63.100 -0.035 0.000 0.768 83 P CB 0.538 32.224 31.700 -0.022 0.000 0.838 84 V N 3.314 123.223 119.914 -0.008 0.000 2.453 84 V HA -0.263 3.857 4.120 0.000 0.000 0.252 84 V C 2.347 178.461 176.094 0.034 0.000 1.068 84 V CA 2.362 64.675 62.300 0.021 0.000 1.070 84 V CB -1.140 30.729 31.823 0.077 0.000 0.664 84 V HN 0.715 nan 8.190 nan 0.000 0.461 85 K N 0.601 121.014 120.400 0.023 0.000 2.432 85 K HA -0.143 4.177 4.320 0.000 0.000 0.196 85 K C 1.700 178.309 176.600 0.015 0.000 1.038 85 K CA 1.654 57.959 56.287 0.030 0.000 0.986 85 K CB 0.104 32.614 32.500 0.018 0.000 0.782 85 K HN 0.497 nan 8.250 nan 0.000 0.485 86 E N 1.555 121.737 120.200 -0.029 0.000 2.431 86 E HA 0.068 4.418 4.350 0.000 0.000 0.200 86 E C 1.712 178.237 176.600 -0.126 0.000 0.995 86 E CA 0.112 56.478 56.400 -0.056 0.000 0.915 86 E CB 0.241 29.901 29.700 -0.065 0.000 0.930 86 E HN 0.258 nan 8.360 nan 0.000 0.496 87 R N -0.528 119.840 120.500 -0.219 0.000 2.083 87 R HA -0.105 4.236 4.340 0.000 0.000 0.237 87 R C 1.212 177.198 176.300 -0.523 0.000 1.137 87 R CA 1.759 57.528 56.100 -0.551 0.000 0.951 87 R CB -0.347 29.424 30.300 -0.880 0.000 0.851 87 R HN 0.225 nan 8.270 nan 0.000 0.434 88 F N 0.204 120.078 119.950 -0.126 0.000 2.797 88 F HA 0.132 4.659 4.527 -0.000 0.000 0.302 88 F C 1.900 177.729 175.800 0.048 0.000 1.130 88 F CA 0.348 58.318 58.000 -0.049 0.000 1.387 88 F CB 0.134 39.027 39.000 -0.178 0.000 1.107 88 F HN -0.113 nan 8.300 nan 0.000 0.577 89 R N 0.122 120.691 120.500 0.115 0.000 2.119 89 R HA -0.027 4.313 4.340 0.000 0.000 0.222 89 R C 1.478 177.807 176.300 0.048 0.000 1.088 89 R CA 1.019 57.172 56.100 0.088 0.000 0.984 89 R CB -0.227 30.096 30.300 0.038 0.000 0.884 89 R HN 0.342 nan 8.270 nan 0.000 0.447 90 E N 0.576 120.770 120.200 -0.010 0.000 2.447 90 E HA 0.042 4.392 4.350 0.000 0.000 0.195 90 E C 0.648 177.242 176.600 -0.010 0.000 1.028 90 E CA 0.204 56.585 56.400 -0.032 0.000 0.876 90 E CB 0.428 30.075 29.700 -0.087 0.000 0.885 90 E HN 0.193 nan 8.360 nan 0.000 0.500 91 I N -2.310 118.280 120.570 0.034 0.000 3.002 91 I HA 0.522 4.692 4.170 0.000 0.000 0.310 91 I C -0.539 175.674 176.117 0.160 0.000 1.087 91 I CA -1.158 60.187 61.300 0.075 0.000 1.017 91 I CB 0.920 38.965 38.000 0.075 0.000 1.226 91 I HN -0.340 nan 8.210 nan 0.000 0.443 92 K N 3.719 124.183 120.400 0.107 0.000 2.234 92 K HA 0.573 4.893 4.320 0.000 0.000 0.282 92 K C -1.161 175.571 176.600 0.220 0.000 1.039 92 K CA -0.096 56.221 56.287 0.050 0.000 0.928 92 K CB 0.317 32.705 32.500 -0.187 0.000 1.039 92 K HN 0.854 nan 8.250 nan 0.000 0.470 93 Y N -0.832 119.519 120.300 0.085 0.000 2.588 93 Y HA 0.657 5.207 4.550 0.000 0.000 0.343 93 Y C -0.386 175.542 175.900 0.046 0.000 1.065 93 Y CA -1.461 56.702 58.100 0.105 0.000 1.038 93 Y CB 1.635 40.221 38.460 0.210 0.000 1.297 93 Y HN 0.688 nan 8.280 nan 0.000 0.467 94 K N 1.126 121.567 120.400 0.069 0.000 2.295 94 K HA 0.545 4.866 4.320 0.000 0.000 0.239 94 K C -1.123 175.536 176.600 0.098 0.000 0.991 94 K CA -0.836 55.427 56.287 -0.040 0.000 0.845 94 K CB 2.548 35.018 32.500 -0.051 0.000 1.197 94 K HN 0.799 nan 8.250 nan 0.000 0.441 95 E N 0.227 120.453 120.200 0.044 0.000 2.313 95 E HA 0.300 4.650 4.350 0.000 0.000 0.272 95 E C -0.210 176.378 176.600 -0.020 0.000 1.038 95 E CA -0.432 56.002 56.400 0.055 0.000 0.863 95 E CB 1.740 31.470 29.700 0.050 0.000 1.060 95 E HN 0.797 nan 8.360 nan 0.000 0.402 96 G N 1.302 110.080 108.800 -0.037 0.000 3.247 96 G HA2 0.343 4.303 3.960 0.000 0.000 0.199 96 G HA3 0.343 4.303 3.960 0.000 0.000 0.199 96 G C -0.769 174.085 174.900 -0.075 0.000 1.172 96 G CA -0.745 44.312 45.100 -0.071 0.000 0.844 96 G HN 0.439 nan 8.290 nan 0.000 0.619 97 I N 1.497 121.995 120.570 -0.121 0.000 2.668 97 I HA 0.373 4.543 4.170 0.000 0.000 0.285 97 I C 1.401 177.359 176.117 -0.266 0.000 1.168 97 I CA 1.742 62.881 61.300 -0.268 0.000 1.424 97 I CB 0.584 38.319 38.000 -0.443 0.000 1.377 97 I HN 1.369 nan 8.210 nan 0.000 0.560 98 G N 4.589 113.292 108.800 -0.161 0.000 2.179 98 G HA2 -0.126 3.834 3.960 0.000 0.000 0.257 98 G HA3 -0.126 3.834 3.960 0.000 0.000 0.257 98 G C 1.114 176.077 174.900 0.105 0.000 1.010 98 G CA 0.414 45.578 45.100 0.107 0.000 0.736 98 G HN 2.005 nan 8.290 nan 0.000 0.513 99 G N -2.283 106.538 108.800 0.035 0.000 2.205 99 G HA2 -0.222 3.738 3.960 0.000 0.000 0.261 99 G HA3 -0.222 3.738 3.960 0.000 0.000 0.261 99 G C 0.927 175.836 174.900 0.014 0.000 0.980 99 G CA 0.646 45.763 45.100 0.028 0.000 0.632 99 G HN 1.650 nan 8.290 nan 0.000 0.533 100 C N 3.397 122.713 119.300 0.028 0.000 2.611 100 C HA 0.429 4.889 4.460 0.000 0.000 0.416 100 C C -1.110 173.870 174.990 -0.018 0.000 1.366 100 C CA -0.506 58.526 59.018 0.023 0.000 1.761 100 C CB 0.407 28.191 27.740 0.073 0.000 2.619 100 C HN 0.456 nan 8.230 nan 0.000 0.606 101 P HA 0.403 nan 4.420 nan 0.000 0.281 101 P C -0.766 176.531 177.300 -0.006 0.000 1.252 101 P CA 0.091 63.187 63.100 -0.005 0.000 0.778 101 P CB 0.417 32.007 31.700 -0.183 0.000 0.895 102 I N 3.440 123.993 120.570 -0.028 0.000 2.354 102 I HA 0.243 4.413 4.170 0.000 0.000 0.292 102 I C 0.497 176.591 176.117 -0.038 0.000 0.989 102 I CA -0.811 60.375 61.300 -0.191 0.000 1.188 102 I CB 0.934 38.651 38.000 -0.472 0.000 1.342 102 I HN 0.061 nan 8.210 nan 0.000 0.457 103 L N 5.840 127.014 121.223 -0.082 0.000 2.380 103 L HA 0.082 4.422 4.340 0.000 0.000 0.273 103 L C 0.902 177.778 176.870 0.011 0.000 1.138 103 L CA -0.127 54.710 54.840 -0.005 0.000 0.832 103 L CB 0.411 42.388 42.059 -0.137 0.000 1.124 103 L HN 0.677 nan 8.230 nan 0.000 0.454 104 Y N 2.050 122.335 120.300 -0.025 0.000 2.242 104 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 104 Y C 1.650 177.533 175.900 -0.028 0.000 1.137 104 Y CA 1.602 59.685 58.100 -0.027 0.000 1.181 104 Y CB 0.113 38.566 38.460 -0.013 0.000 0.989 104 Y HN 0.679 nan 8.280 nan 0.000 0.527 105 D N 0.042 120.446 120.400 0.006 0.000 2.324 105 D HA 0.044 4.684 4.640 0.000 0.000 0.235 105 D C 0.017 176.231 176.300 -0.144 0.000 1.095 105 D CA 0.164 54.116 54.000 -0.080 0.000 0.871 105 D CB 0.059 40.860 40.800 0.002 0.000 0.906 105 D HN 0.118 nan 8.370 nan 0.000 0.522 106 S N -0.091 115.505 115.700 -0.173 0.000 2.565 106 S HA 0.052 4.522 4.470 0.000 0.000 0.276 106 S C 0.583 175.103 174.600 -0.134 0.000 1.326 106 S CA -0.643 57.426 58.200 -0.219 0.000 1.045 106 S CB 0.522 63.621 63.200 -0.168 0.000 0.918 106 S HN 0.343 nan 8.310 nan 0.000 0.505 107 Y N 0.047 120.283 120.300 -0.106 0.000 2.500 107 Y HA 0.687 5.237 4.550 0.000 0.000 0.270 107 Y C 0.342 176.170 175.900 -0.120 0.000 1.134 107 Y CA -0.232 57.775 58.100 -0.154 0.000 1.293 107 Y CB -0.150 38.103 38.460 -0.345 0.000 1.063 107 Y HN 0.653 nan 8.280 nan 0.000 0.534 108 A N 0.165 122.939 122.820 -0.077 0.000 2.608 108 A HA 0.687 5.007 4.320 0.000 0.000 0.292 108 A C -1.883 175.853 177.584 0.253 0.000 1.066 108 A CA -0.614 51.474 52.037 0.085 0.000 0.676 108 A CB 0.750 19.778 19.000 0.046 0.000 1.277 108 A HN 0.557 nan 8.150 nan 0.000 0.413 109 Y N -1.423 118.981 120.300 0.173 0.000 2.625 109 Y HA 0.866 5.416 4.550 0.000 0.000 0.338 109 Y C -1.321 174.700 175.900 0.201 0.000 1.123 109 Y CA -1.435 56.752 58.100 0.144 0.000 1.046 109 Y CB 1.220 39.683 38.460 0.005 0.000 1.299 109 Y HN 0.565 nan 8.280 nan 0.000 0.464 110 I N 2.315 123.048 120.570 0.271 0.000 2.466 110 I HA 0.317 4.487 4.170 0.000 0.000 0.289 110 I C -1.020 175.231 176.117 0.222 0.000 1.026 110 I CA -0.822 60.587 61.300 0.182 0.000 1.078 110 I CB 2.130 40.272 38.000 0.237 0.000 1.249 110 I HN 0.684 nan 8.210 nan 0.000 0.429 111 E N 5.259 125.575 120.200 0.192 0.000 2.231 111 E HA 0.762 5.112 4.350 0.000 0.000 0.277 111 E C -0.743 175.854 176.600 -0.004 0.000 0.999 111 E CA -0.715 55.755 56.400 0.117 0.000 0.827 111 E CB 2.319 32.105 29.700 0.144 0.000 1.101 111 E HN 0.638 nan 8.360 nan 0.000 0.393 112 A N 2.669 125.411 122.820 -0.129 0.000 2.587 112 A HA 0.519 4.839 4.320 0.000 0.000 0.293 112 A C -1.281 176.198 177.584 -0.174 0.000 1.087 112 A CA -0.820 51.072 52.037 -0.241 0.000 0.692 112 A CB 1.758 20.440 19.000 -0.530 0.000 1.291 112 A HN 0.512 nan 8.150 nan 0.000 0.407 113 K N 1.522 121.901 120.400 -0.035 0.000 2.244 113 K HA 0.554 4.874 4.320 0.000 0.000 0.260 113 K C -0.864 175.755 176.600 0.033 0.000 0.951 113 K CA -0.708 55.626 56.287 0.079 0.000 0.826 113 K CB 1.219 33.811 32.500 0.154 0.000 1.108 113 K HN 0.712 nan 8.250 nan 0.000 0.433 114 L N 4.583 125.847 121.223 0.069 0.000 2.525 114 L HA -0.039 4.301 4.340 0.000 0.000 0.278 114 L C -0.082 176.904 176.870 0.193 0.000 1.218 114 L CA 0.926 55.888 54.840 0.204 0.000 0.878 114 L CB 0.352 42.530 42.059 0.198 0.000 1.127 114 L HN 0.852 nan 8.230 nan 0.000 0.492 115 Y N 2.188 122.543 120.300 0.091 0.000 2.652 115 Y HA 0.332 4.882 4.550 0.000 0.000 0.275 115 Y C 0.001 175.930 175.900 0.048 0.000 1.133 115 Y CA 0.229 58.364 58.100 0.057 0.000 1.246 115 Y CB 0.673 39.171 38.460 0.063 0.000 1.334 115 Y HN 0.813 nan 8.280 nan 0.000 0.493 116 D N -0.917 119.549 120.400 0.111 0.000 2.694 116 D HA 0.356 4.996 4.640 0.000 0.000 0.260 116 D C -1.499 174.835 176.300 0.056 0.000 1.250 116 D CA 0.110 54.119 54.000 0.015 0.000 0.763 116 D CB 1.541 42.346 40.800 0.009 0.000 1.311 116 D HN 0.125 nan 8.370 nan 0.000 0.420 117 T N -0.587 113.975 114.554 0.013 0.000 2.903 117 T HA 0.798 5.148 4.350 0.000 0.000 0.299 117 T C -0.713 173.977 174.700 -0.015 0.000 1.093 117 T CA -0.745 61.352 62.100 -0.005 0.000 1.002 117 T CB 0.881 69.740 68.868 -0.014 0.000 1.127 117 T HN 0.382 nan 8.240 nan 0.000 0.488 118 I N 1.663 122.216 120.570 -0.028 0.000 2.586 118 I HA 0.317 4.487 4.170 0.000 0.000 0.288 118 I C -1.324 174.764 176.117 -0.049 0.000 1.147 118 I CA -0.985 60.295 61.300 -0.032 0.000 1.047 118 I CB 2.190 40.174 38.000 -0.027 0.000 1.244 118 I HN 0.590 nan 8.210 nan 0.000 0.429 119 D N 6.699 127.074 120.400 -0.042 0.000 2.316 119 D HA 0.366 5.006 4.640 0.000 0.000 0.245 119 D C -0.400 175.869 176.300 -0.052 0.000 1.171 119 D CA -0.011 53.962 54.000 -0.044 0.000 0.856 119 D CB 2.276 43.057 40.800 -0.032 0.000 1.090 119 D HN 0.095 nan 8.370 nan 0.000 0.476 120 V N 1.899 121.772 119.914 -0.069 0.000 2.482 120 V HA 0.616 4.736 4.120 0.000 0.000 0.295 120 V C 1.025 177.081 176.094 -0.062 0.000 1.026 120 V CA -0.441 61.811 62.300 -0.079 0.000 0.856 120 V CB 1.001 32.748 31.823 -0.126 0.000 1.001 120 V HN 0.837 nan 8.190 nan 0.000 0.424 121 G N 5.320 114.096 108.800 -0.040 0.000 2.596 121 G HA2 -0.315 3.645 3.960 0.000 0.000 0.295 121 G HA3 -0.315 3.645 3.960 0.000 0.000 0.295 121 G C 0.382 175.290 174.900 0.013 0.000 1.240 121 G CA 0.762 45.851 45.100 -0.018 0.000 0.985 121 G HN 1.120 nan 8.290 nan 0.000 0.555 122 D N 0.439 120.876 120.400 0.062 0.000 2.319 122 D HA 0.342 4.982 4.640 0.000 0.000 0.230 122 D C 0.731 177.121 176.300 0.151 0.000 1.094 122 D CA 0.634 54.694 54.000 0.099 0.000 0.856 122 D CB -0.054 40.816 40.800 0.115 0.000 0.915 122 D HN 0.638 nan 8.370 nan 0.000 0.517 123 H N -0.952 118.075 119.070 -0.072 0.000 2.834 123 H HA 0.671 5.227 4.556 0.000 0.000 0.369 123 H C -0.544 174.719 175.328 -0.108 0.000 1.174 123 H CA -0.955 55.046 56.048 -0.078 0.000 1.165 123 H CB 1.992 31.688 29.762 -0.111 0.000 1.820 123 H HN -0.099 nan 8.280 nan 0.000 0.558 124 S N 1.132 116.828 115.700 -0.006 0.000 2.503 124 S HA 0.543 5.013 4.470 0.000 0.000 0.301 124 S C -0.181 174.384 174.600 -0.059 0.000 1.087 124 S CA -0.911 57.257 58.200 -0.053 0.000 1.042 124 S CB 1.178 64.340 63.200 -0.062 0.000 1.043 124 S HN 0.401 nan 8.310 nan 0.000 0.489 125 I N 2.241 122.766 120.570 -0.076 0.000 2.325 125 I HA 0.312 4.482 4.170 0.000 0.000 0.291 125 I C -0.719 175.338 176.117 -0.100 0.000 1.019 125 I CA -0.346 60.950 61.300 -0.007 0.000 1.302 125 I CB 0.472 38.482 38.000 0.017 0.000 1.401 125 I HN 0.493 nan 8.210 nan 0.000 0.485 126 I N 7.262 127.652 120.570 -0.299 0.000 2.330 126 I HA 0.286 4.456 4.170 0.000 0.000 0.289 126 I C -0.399 175.602 176.117 -0.193 0.000 1.001 126 I CA -0.456 60.616 61.300 -0.380 0.000 1.193 126 I CB 1.473 38.933 38.000 -0.900 0.000 1.345 126 I HN 0.209 nan 8.210 nan 0.000 0.461 127 V N 5.522 125.481 119.914 0.075 0.000 2.435 127 V HA 0.765 4.885 4.120 0.000 0.000 0.290 127 V C 0.458 176.784 176.094 0.386 0.000 1.030 127 V CA -0.490 61.940 62.300 0.217 0.000 0.881 127 V CB 1.538 33.502 31.823 0.234 0.000 0.983 127 V HN 0.850 nan 8.190 nan 0.000 0.445 128 G N 2.453 111.518 108.800 0.442 0.000 2.542 128 G HA2 0.586 4.546 3.960 0.000 0.000 0.311 128 G HA3 0.586 4.546 3.960 0.000 0.000 0.311 128 G C -1.014 173.936 174.900 0.083 0.000 1.298 128 G CA -0.488 44.777 45.100 0.276 0.000 0.973 128 G HN 0.660 nan 8.290 nan 0.000 0.487 129 E N 1.169 121.388 120.200 0.032 0.000 2.223 129 E HA 0.291 4.641 4.350 0.000 0.000 0.282 129 E C 0.237 176.822 176.600 -0.025 0.000 1.046 129 E CA -0.400 55.971 56.400 -0.049 0.000 0.857 129 E CB 0.994 30.696 29.700 0.003 0.000 1.055 129 E HN 0.199 nan 8.360 nan 0.000 0.409 130 V N 6.815 126.715 119.914 -0.023 0.000 2.673 130 V HA -0.067 4.053 4.120 0.000 0.000 0.303 130 V C 1.305 177.395 176.094 -0.006 0.000 1.046 130 V CA 0.666 62.962 62.300 -0.006 0.000 1.126 130 V CB 0.678 32.507 31.823 0.010 0.000 0.934 130 V HN 0.719 nan 8.190 nan 0.000 0.487 131 I N -0.573 119.996 120.570 -0.002 0.000 4.433 131 I HA 0.423 4.593 4.170 0.000 0.000 0.322 131 I C -0.259 175.844 176.117 -0.025 0.000 1.284 131 I CA 0.006 61.309 61.300 0.004 0.000 1.269 131 I CB 1.191 39.215 38.000 0.040 0.000 1.219 131 I HN 0.622 nan 8.210 nan 0.000 0.436 132 D N 0.741 121.118 120.400 -0.038 0.000 2.643 132 D HA 0.752 5.392 4.640 0.000 0.000 0.283 132 D C -0.494 175.678 176.300 -0.213 0.000 1.242 132 D CA -0.356 53.551 54.000 -0.156 0.000 0.863 132 D CB 1.345 42.065 40.800 -0.132 0.000 1.382 132 D HN 0.232 nan 8.370 nan 0.000 0.444 133 G N -1.055 107.433 108.800 -0.521 0.000 2.702 133 G HA2 0.553 4.513 3.960 0.000 0.000 0.296 133 G HA3 0.553 4.513 3.960 0.000 0.000 0.296 133 G C -2.170 172.243 174.900 -0.811 0.000 1.463 133 G CA -0.815 43.990 45.100 -0.491 0.000 0.890 133 G HN 0.256 nan 8.290 nan 0.000 0.534 134 Y N 0.103 120.117 120.300 -0.478 0.000 2.477 134 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 134 Y C 0.014 175.780 175.900 -0.223 0.000 0.981 134 Y CA -1.107 56.805 58.100 -0.314 0.000 1.033 134 Y CB 2.462 40.740 38.460 -0.304 0.000 1.245 134 Y HN 0.332 nan 8.280 nan 0.000 0.455 135 Q N 2.682 122.506 119.800 0.040 0.000 2.303 135 Q HA 0.435 4.775 4.340 0.000 0.000 0.257 135 Q C -0.036 176.022 176.000 0.096 0.000 0.941 135 Q CA 0.089 55.929 55.803 0.062 0.000 0.931 135 Q CB 1.654 30.427 28.738 0.058 0.000 1.215 135 Q HN 0.966 nan 8.270 nan 0.000 0.437 136 I N 1.581 122.214 120.570 0.106 0.000 2.962 136 I HA 0.117 4.287 4.170 0.000 0.000 0.246 136 I C 0.884 177.051 176.117 0.084 0.000 1.091 136 I CA 0.112 61.466 61.300 0.090 0.000 1.469 136 I CB 0.298 38.349 38.000 0.085 0.000 1.324 136 I HN 0.329 nan 8.210 nan 0.000 0.461 137 R N 1.158 121.727 120.500 0.115 0.000 2.368 137 R HA 0.125 4.465 4.340 0.000 0.000 0.302 137 R C -0.116 176.309 176.300 0.208 0.000 1.002 137 R CA -0.027 56.154 56.100 0.136 0.000 0.929 137 R CB 1.078 31.470 30.300 0.153 0.000 1.073 137 R HN 0.185 nan 8.270 nan 0.000 0.464 138 D N 1.229 121.724 120.400 0.159 0.000 2.277 138 D HA 0.021 4.661 4.640 0.000 0.000 0.209 138 D C 0.255 176.605 176.300 0.083 0.000 0.970 138 D CA 0.583 54.667 54.000 0.141 0.000 0.874 138 D CB 0.077 40.911 40.800 0.056 0.000 0.982 138 D HN 0.582 nan 8.370 nan 0.000 0.504 139 N N 0.714 119.449 118.700 0.059 0.000 2.485 139 N HA 0.532 5.272 4.740 0.000 0.000 0.243 139 N C -0.810 174.710 175.510 0.017 0.000 0.987 139 N CA -0.804 52.207 53.050 -0.066 0.000 0.940 139 N CB -0.230 38.233 38.487 -0.041 0.000 1.122 139 N HN 0.260 nan 8.380 nan 0.000 0.509 140 F N -1.596 118.254 119.950 -0.166 0.000 2.664 140 F HA 0.823 5.351 4.527 0.000 0.000 0.317 140 F C -0.199 175.502 175.800 -0.166 0.000 1.108 140 F CA -1.146 56.733 58.000 -0.201 0.000 0.957 140 F CB 1.315 40.019 39.000 -0.494 0.000 1.365 140 F HN 0.078 nan 8.300 nan 0.000 0.475 141 T N 3.036 117.687 114.554 0.161 0.000 2.963 141 T HA 0.393 4.743 4.350 0.000 0.000 0.343 141 T C -2.795 172.066 174.700 0.270 0.000 1.146 141 T CA -1.197 60.975 62.100 0.119 0.000 1.016 141 T CB 0.786 69.717 68.868 0.106 0.000 1.046 141 T HN 0.381 nan 8.240 nan 0.000 0.496 142 P HA 0.338 nan 4.420 nan 0.000 0.271 142 P C -0.783 176.684 177.300 0.278 0.000 1.216 142 P CA -0.435 62.880 63.100 0.359 0.000 0.776 142 P CB 1.049 32.938 31.700 0.315 0.000 0.881 143 L N 2.318 123.729 121.223 0.313 0.000 2.342 143 L HA 0.644 4.984 4.340 0.000 0.000 0.271 143 L C 0.259 177.261 176.870 0.220 0.000 1.008 143 L CA -1.212 53.793 54.840 0.274 0.000 0.818 143 L CB 2.143 44.398 42.059 0.326 0.000 1.296 143 L HN 0.215 nan 8.230 nan 0.000 0.427 144 V N -1.021 119.020 119.914 0.211 0.000 2.735 144 V HA 0.478 4.598 4.120 0.000 0.000 0.310 144 V C -1.235 174.957 176.094 0.165 0.000 1.061 144 V CA -0.873 61.515 62.300 0.147 0.000 0.913 144 V CB 1.679 33.538 31.823 0.061 0.000 1.005 144 V HN 0.582 nan 8.190 nan 0.000 0.428 145 Y N 5.113 125.359 120.300 -0.089 0.000 2.327 145 Y HA 0.783 5.333 4.550 0.000 0.000 0.336 145 Y C -0.170 175.659 175.900 -0.118 0.000 1.035 145 Y CA -0.653 57.303 58.100 -0.239 0.000 1.165 145 Y CB 1.499 39.763 38.460 -0.326 0.000 1.181 145 Y HN 0.963 nan 8.280 nan 0.000 0.494 146 M N 6.444 125.727 119.600 -0.529 0.000 2.284 146 M HA 0.226 4.706 4.480 0.000 0.000 0.281 146 M C -0.765 175.282 176.300 -0.422 0.000 1.083 146 M CA -0.450 54.609 55.300 -0.401 0.000 0.965 146 M CB 1.329 33.785 32.600 -0.241 0.000 1.717 146 M HN 0.821 nan 8.290 nan 0.000 0.479 147 N N 3.692 122.152 118.700 -0.400 0.000 2.758 147 N HA -0.178 4.562 4.740 0.000 0.000 0.248 147 N C -0.561 174.781 175.510 -0.280 0.000 1.076 147 N CA 1.583 54.498 53.050 -0.226 0.000 0.696 147 N CB -0.544 37.896 38.487 -0.079 0.000 0.979 147 N HN 0.936 nan 8.380 nan 0.000 0.550 148 R N -3.250 116.941 120.500 -0.516 0.000 3.989 148 R HA -0.228 4.112 4.340 0.000 0.000 0.377 148 R C -0.429 175.704 176.300 -0.278 0.000 1.158 148 R CA 1.655 57.595 56.100 -0.267 0.000 1.035 148 R CB -1.949 28.334 30.300 -0.028 0.000 1.557 148 R HN 0.599 nan 8.270 nan 0.000 0.551 149 K N -0.207 119.874 120.400 -0.532 0.000 2.444 149 K HA 0.586 4.906 4.320 0.000 0.000 0.252 149 K C -1.044 175.247 176.600 -0.516 0.000 0.993 149 K CA -0.725 55.335 56.287 -0.378 0.000 0.847 149 K CB 1.497 33.786 32.500 -0.352 0.000 1.340 149 K HN -0.102 nan 8.250 nan 0.000 0.446 150 Y N 0.448 120.637 120.300 -0.186 0.000 2.364 150 Y HA 0.391 4.941 4.550 0.000 0.000 0.340 150 Y C -0.843 174.924 175.900 -0.222 0.000 0.975 150 Y CA -0.694 57.371 58.100 -0.057 0.000 1.089 150 Y CB 1.250 39.731 38.460 0.035 0.000 1.192 150 Y HN 0.386 nan 8.280 nan 0.000 0.454 151 Y N 1.371 121.749 120.300 0.130 0.000 2.446 151 Y HA 0.478 5.028 4.550 0.000 0.000 0.345 151 Y C -0.138 175.820 175.900 0.097 0.000 0.984 151 Y CA -1.523 56.624 58.100 0.079 0.000 1.058 151 Y CB 1.683 40.151 38.460 0.014 0.000 1.220 151 Y HN 0.444 nan 8.280 nan 0.000 0.455 152 K N 1.966 122.500 120.400 0.223 0.000 2.149 152 K HA 0.373 4.693 4.320 0.000 0.000 0.245 152 K C -0.900 175.784 176.600 0.140 0.000 1.024 152 K CA -0.421 55.962 56.287 0.161 0.000 0.899 152 K CB 0.493 33.060 32.500 0.112 0.000 1.038 152 K HN 0.492 nan 8.250 nan 0.000 0.496 153 L N 1.378 122.656 121.223 0.092 0.000 2.276 153 L HA 0.205 4.545 4.340 0.000 0.000 0.286 153 L C 0.462 177.350 176.870 0.030 0.000 1.061 153 L CA -0.358 54.514 54.840 0.053 0.000 0.807 153 L CB 1.581 43.661 42.059 0.036 0.000 1.177 153 L HN 0.656 nan 8.230 nan 0.000 0.429 154 S N 0.000 115.711 115.700 0.019 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.205 58.200 0.007 0.000 1.107 154 S CB 0.000 63.203 63.200 0.005 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517