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 1yk3_1_E DATA FIRST_RESID 12 DATA SEQUENCE DALVRLARER FDLPDQVRRL ARPPVPSLEP PYGLRVAQLT DAEMLAEWMN DATA SEQUENCE RPHLAAAWEY DWPASRWRQH LNAQLEGTYS LPLIGSWHGT DGGYLELYWA DATA SEQUENCE AKDLISHYYD ADPYDLGLHA AIADLSKVNR GFGPLLLPRI VASVFANEPR DATA SEQUENCE CRRIMFDPDH RNTATRRLCE WAGCKFLGEH DTTNRRMALY ALEAPT 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.290 176.300 -0.016 0.000 2.045 12 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 12 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 13 A N 1.250 124.060 122.820 -0.017 0.000 2.564 13 A HA 0.395 4.714 4.320 -0.000 0.000 0.296 13 A C -1.897 175.675 177.584 -0.020 0.000 0.924 13 A CA -0.975 51.050 52.037 -0.019 0.000 0.715 13 A CB 0.256 19.240 19.000 -0.027 0.000 1.137 13 A HN 0.539 nan 8.150 nan 0.000 0.376 14 L N 2.989 124.204 121.223 -0.014 0.000 2.500 14 L HA 0.469 4.808 4.340 -0.000 0.000 0.272 14 L C 0.674 177.534 176.870 -0.017 0.000 1.149 14 L CA 0.595 55.431 54.840 -0.007 0.000 0.897 14 L CB 0.530 42.590 42.059 0.003 0.000 1.178 14 L HN 1.395 nan 8.230 nan 0.000 0.473 15 V N 3.518 123.418 119.914 -0.022 0.000 3.036 15 V HA 0.552 4.671 4.120 -0.000 0.000 0.308 15 V C 0.227 176.322 176.094 0.002 0.000 1.070 15 V CA -0.937 61.340 62.300 -0.039 0.000 1.056 15 V CB 1.163 32.934 31.823 -0.086 0.000 1.084 15 V HN 0.891 nan 8.190 nan 0.000 0.471 16 R N 2.194 122.697 120.500 0.005 0.000 2.294 16 R HA 0.570 4.910 4.340 -0.000 0.000 0.319 16 R C -0.827 175.524 176.300 0.085 0.000 0.984 16 R CA -0.713 55.429 56.100 0.071 0.000 0.861 16 R CB 0.934 31.271 30.300 0.062 0.000 1.104 16 R HN 0.887 nan 8.270 nan 0.000 0.451 17 L N 4.962 126.274 121.223 0.148 0.000 2.477 17 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 17 L C 1.559 178.516 176.870 0.146 0.000 1.157 17 L CA -0.083 54.858 54.840 0.169 0.000 0.889 17 L CB 1.193 43.408 42.059 0.261 0.000 1.158 17 L HN 0.919 nan 8.230 nan 0.000 0.473 18 A N 4.329 127.221 122.820 0.121 0.000 1.986 18 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 18 A C 2.168 179.815 177.584 0.104 0.000 1.171 18 A CA 1.524 53.623 52.037 0.103 0.000 0.640 18 A CB -0.322 18.734 19.000 0.094 0.000 0.811 18 A HN 0.826 nan 8.150 nan 0.000 0.451 19 R N -0.426 120.151 120.500 0.128 0.000 2.297 19 R HA 0.120 4.459 4.340 -0.000 0.000 0.197 19 R C 0.450 176.713 176.300 -0.061 0.000 0.943 19 R CA 0.027 56.184 56.100 0.094 0.000 1.038 19 R CB 0.089 30.476 30.300 0.145 0.000 0.957 19 R HN 0.669 nan 8.270 nan 0.000 0.484 20 E N 1.906 121.984 120.200 -0.204 0.000 2.360 20 E HA 0.015 4.365 4.350 -0.000 0.000 0.269 20 E C -0.518 175.666 176.600 -0.693 0.000 1.022 20 E CA -0.138 55.809 56.400 -0.755 0.000 0.887 20 E CB 0.700 29.923 29.700 -0.796 0.000 0.990 20 E HN -0.019 nan 8.360 nan 0.000 0.426 21 R N 4.085 124.110 120.500 -0.793 0.000 2.338 21 R HA 0.226 4.566 4.340 -0.000 0.000 0.317 21 R C -0.433 175.472 176.300 -0.660 0.000 0.968 21 R CA -0.346 55.449 56.100 -0.508 0.000 0.849 21 R CB 0.495 30.618 30.300 -0.294 0.000 1.128 21 R HN 0.577 nan 8.270 nan 0.000 0.448 22 F N 0.740 120.643 119.950 -0.077 0.000 2.717 22 F HA 0.090 4.617 4.527 -0.000 0.000 0.295 22 F C 0.424 176.191 175.800 -0.054 0.000 1.117 22 F CA -0.428 57.534 58.000 -0.064 0.000 1.361 22 F CB 0.353 39.325 39.000 -0.047 0.000 1.112 22 F HN 0.473 nan 8.300 nan 0.000 0.594 23 D N 2.355 122.805 120.400 0.082 0.000 2.453 23 D HA 0.324 4.963 4.640 -0.000 0.000 0.223 23 D C -0.414 175.866 176.300 -0.034 0.000 1.183 23 D CA 0.352 54.372 54.000 0.032 0.000 0.933 23 D CB 0.247 41.067 40.800 0.033 0.000 1.038 23 D HN 0.178 nan 8.370 nan 0.000 0.513 24 L N 1.596 122.797 121.223 -0.038 0.000 2.354 24 L HA 0.550 4.889 4.340 -0.000 0.000 0.264 24 L C -2.251 174.572 176.870 -0.078 0.000 1.008 24 L CA -2.275 52.516 54.840 -0.082 0.000 0.819 24 L CB 1.807 43.807 42.059 -0.098 0.000 1.339 24 L HN 0.028 nan 8.230 nan 0.000 0.420 25 P HA 0.042 nan 4.420 nan 0.000 0.272 25 P C 0.183 177.426 177.300 -0.094 0.000 1.240 25 P CA -0.389 62.654 63.100 -0.095 0.000 0.791 25 P CB 0.702 32.332 31.700 -0.117 0.000 0.978 26 D N 0.587 120.941 120.400 -0.076 0.000 2.123 26 D HA -0.231 4.408 4.640 -0.000 0.000 0.196 26 D C 1.488 177.730 176.300 -0.097 0.000 0.992 26 D CA 1.414 55.372 54.000 -0.069 0.000 0.833 26 D CB 0.070 40.840 40.800 -0.050 0.000 0.954 26 D HN 0.468 nan 8.370 nan 0.000 0.455 27 Q N 0.138 119.868 119.800 -0.116 0.000 2.152 27 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 27 Q C 2.260 178.109 176.000 -0.252 0.000 0.985 27 Q CA 1.571 57.280 55.803 -0.156 0.000 0.863 27 Q CB 0.215 28.859 28.738 -0.156 0.000 0.904 27 Q HN 0.232 nan 8.270 nan 0.000 0.422 28 V N 0.153 119.910 119.914 -0.262 0.000 2.649 28 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 28 V C 2.306 178.244 176.094 -0.260 0.000 1.054 28 V CA 1.498 63.595 62.300 -0.339 0.000 1.073 28 V CB -0.528 31.122 31.823 -0.289 0.000 0.699 28 V HN 0.304 nan 8.190 nan 0.000 0.463 29 R N 1.044 121.449 120.500 -0.158 0.000 2.189 29 R HA -0.109 4.231 4.340 -0.000 0.000 0.218 29 R C 2.418 178.676 176.300 -0.070 0.000 1.074 29 R CA 1.085 57.132 56.100 -0.089 0.000 0.991 29 R CB 0.011 30.284 30.300 -0.045 0.000 0.883 29 R HN 0.667 nan 8.270 nan 0.000 0.457 30 R N -0.314 120.127 120.500 -0.098 0.000 2.200 30 R HA 0.093 4.432 4.340 -0.000 0.000 0.208 30 R C 0.486 176.745 176.300 -0.069 0.000 1.033 30 R CA 0.059 56.122 56.100 -0.062 0.000 1.000 30 R CB -0.336 29.931 30.300 -0.056 0.000 0.906 30 R HN 0.052 nan 8.270 nan 0.000 0.462 31 L N 2.352 123.471 121.223 -0.174 0.000 2.540 31 L HA 0.092 4.431 4.340 -0.000 0.000 0.276 31 L C 0.676 177.563 176.870 0.029 0.000 1.212 31 L CA -0.294 54.423 54.840 -0.205 0.000 0.893 31 L CB 0.484 42.097 42.059 -0.743 0.000 1.138 31 L HN 0.278 nan 8.230 nan 0.000 0.491 32 A N 4.872 127.794 122.820 0.171 0.000 2.272 32 A HA 0.420 4.740 4.320 -0.000 0.000 0.275 32 A C 0.170 178.019 177.584 0.441 0.000 1.096 32 A CA -0.636 51.546 52.037 0.242 0.000 0.822 32 A CB 0.329 19.440 19.000 0.186 0.000 1.088 32 A HN 0.885 nan 8.150 nan 0.000 0.495 33 R N 0.219 120.904 120.500 0.309 0.000 2.678 33 R HA 0.152 4.491 4.340 -0.000 0.000 0.264 33 R C -2.577 173.824 176.300 0.168 0.000 0.995 33 R CA -0.525 55.727 56.100 0.252 0.000 1.098 33 R CB -0.803 29.570 30.300 0.122 0.000 0.949 33 R HN 0.339 nan 8.270 nan 0.000 0.422 34 P HA -0.003 nan 4.420 nan 0.000 0.266 34 P C -2.222 174.974 177.300 -0.173 0.000 1.193 34 P CA -0.665 62.160 63.100 -0.459 0.000 0.770 34 P CB 0.130 31.397 31.700 -0.723 0.000 0.836 35 P HA 0.000 nan 4.420 nan 0.000 0.272 35 P C -0.774 176.478 177.300 -0.080 0.000 1.223 35 P CA 0.144 63.214 63.100 -0.050 0.000 0.784 35 P CB 0.509 32.198 31.700 -0.017 0.000 0.923 36 V N 4.832 124.723 119.914 -0.039 0.000 2.389 36 V HA 0.158 4.278 4.120 -0.000 0.000 0.264 36 V C -1.066 175.006 176.094 -0.037 0.000 1.049 36 V CA -1.231 61.046 62.300 -0.039 0.000 0.932 36 V CB 0.233 32.050 31.823 -0.010 0.000 1.011 36 V HN 0.659 nan 8.190 nan 0.000 0.475 37 P HA 0.343 nan 4.420 nan 0.000 0.293 37 P C -0.447 176.839 177.300 -0.023 0.000 1.298 37 P CA -0.209 62.860 63.100 -0.051 0.000 0.757 37 P CB 0.946 32.594 31.700 -0.086 0.000 1.262 38 S N -2.061 113.631 115.700 -0.014 0.000 2.552 38 S HA 0.627 5.096 4.470 -0.000 0.000 0.272 38 S C -1.125 173.485 174.600 0.016 0.000 1.150 38 S CA -0.922 57.284 58.200 0.009 0.000 0.849 38 S CB 0.571 63.783 63.200 0.020 0.000 1.113 38 S HN 0.274 nan 8.310 nan 0.000 0.458 39 L N 1.499 122.748 121.223 0.044 0.000 2.342 39 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 39 L C -0.183 176.752 176.870 0.108 0.000 1.008 39 L CA -0.987 53.892 54.840 0.066 0.000 0.818 39 L CB 1.653 43.762 42.059 0.084 0.000 1.296 39 L HN 0.667 nan 8.230 nan 0.000 0.427 40 E N 1.807 122.080 120.200 0.122 0.000 2.343 40 E HA 0.293 4.643 4.350 -0.000 0.000 0.269 40 E C -2.318 174.378 176.600 0.161 0.000 1.047 40 E CA -1.874 54.598 56.400 0.120 0.000 0.874 40 E CB 0.533 30.294 29.700 0.103 0.000 1.033 40 E HN 0.236 nan 8.360 nan 0.000 0.409 41 P HA 0.022 nan 4.420 nan 0.000 0.270 41 P C -1.635 175.675 177.300 0.018 0.000 1.223 41 P CA -0.735 62.387 63.100 0.036 0.000 0.785 41 P CB 0.024 31.728 31.700 0.006 0.000 0.923 42 P HA -0.056 nan 4.420 nan 0.000 0.244 42 P C -0.516 176.585 177.300 -0.331 0.000 1.211 42 P CA 0.811 63.643 63.100 -0.447 0.000 0.760 42 P CB -0.000 30.973 31.700 -1.211 0.000 0.961 43 Y N 0.743 121.102 120.300 0.099 0.000 2.320 43 Y HA 0.573 5.122 4.550 -0.001 0.000 0.324 43 Y C 1.416 177.370 175.900 0.091 0.000 1.190 43 Y CA 0.124 58.325 58.100 0.168 0.000 1.215 43 Y CB 1.277 39.834 38.460 0.162 0.000 1.221 43 Y HN -0.100 nan 8.280 nan 0.000 0.486 44 G N 1.997 110.963 108.800 0.277 0.000 2.612 44 G HA2 0.628 4.587 3.960 -0.000 0.000 0.298 44 G HA3 0.628 4.587 3.960 -0.000 0.000 0.298 44 G C -2.406 172.584 174.900 0.150 0.000 1.336 44 G CA -0.682 44.518 45.100 0.167 0.000 0.953 44 G HN 0.420 nan 8.290 nan 0.000 0.482 45 L N 1.144 122.429 121.223 0.102 0.000 2.482 45 L HA 0.694 5.034 4.340 -0.000 0.000 0.269 45 L C 0.019 176.927 176.870 0.063 0.000 0.967 45 L CA -0.641 54.245 54.840 0.077 0.000 0.851 45 L CB 1.650 43.735 42.059 0.043 0.000 1.242 45 L HN 0.859 nan 8.230 nan 0.000 0.404 46 R N 3.114 123.657 120.500 0.071 0.000 2.867 46 R HA 0.853 5.193 4.340 -0.000 0.000 0.268 46 R C -1.461 174.877 176.300 0.063 0.000 1.014 46 R CA -0.995 55.142 56.100 0.061 0.000 0.946 46 R CB 1.446 31.785 30.300 0.065 0.000 1.208 46 R HN 0.193 nan 8.270 nan 0.000 0.477 47 V N 1.814 121.761 119.914 0.055 0.000 2.508 47 V HA 0.300 4.419 4.120 -0.000 0.000 0.281 47 V C 0.914 177.059 176.094 0.084 0.000 1.041 47 V CA -0.170 62.167 62.300 0.061 0.000 1.016 47 V CB 0.749 32.601 31.823 0.048 0.000 0.984 47 V HN 0.920 nan 8.190 nan 0.000 0.478 48 A N 5.364 128.258 122.820 0.123 0.000 2.466 48 A HA 0.396 4.716 4.320 -0.000 0.000 0.238 48 A C 0.135 177.779 177.584 0.102 0.000 1.074 48 A CA 0.039 52.158 52.037 0.138 0.000 0.774 48 A CB 0.195 19.342 19.000 0.246 0.000 1.015 48 A HN 0.884 nan 8.150 nan 0.000 0.498 49 Q N -0.004 119.840 119.800 0.073 0.000 2.416 49 Q HA 0.447 4.787 4.340 -0.000 0.000 0.279 49 Q C 0.629 176.662 176.000 0.055 0.000 1.101 49 Q CA -0.915 54.922 55.803 0.058 0.000 0.830 49 Q CB 1.630 30.390 28.738 0.037 0.000 1.402 49 Q HN 0.666 nan 8.270 nan 0.000 0.445 50 L N 0.133 121.388 121.223 0.054 0.000 2.127 50 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 50 L C 2.053 178.942 176.870 0.031 0.000 1.089 50 L CA 1.759 56.633 54.840 0.056 0.000 0.757 50 L CB -0.758 41.330 42.059 0.048 0.000 0.899 50 L HN 0.836 nan 8.230 nan 0.000 0.434 51 T N -5.058 109.503 114.554 0.012 0.000 3.163 51 T HA -0.079 4.271 4.350 -0.000 0.000 0.260 51 T C 1.125 175.797 174.700 -0.047 0.000 1.156 51 T CA 0.496 62.589 62.100 -0.011 0.000 1.072 51 T CB -0.212 68.651 68.868 -0.009 0.000 0.937 51 T HN 0.249 nan 8.240 nan 0.000 0.528 52 D N 0.868 121.234 120.400 -0.057 0.000 2.339 52 D HA 0.329 4.969 4.640 -0.000 0.000 0.217 52 D C 2.136 178.305 176.300 -0.218 0.000 1.050 52 D CA 0.440 54.353 54.000 -0.146 0.000 0.856 52 D CB 0.166 40.888 40.800 -0.130 0.000 0.922 52 D HN 0.526 nan 8.370 nan 0.000 0.518 53 A N 1.226 123.986 122.820 -0.100 0.000 1.908 53 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 53 A C 2.063 179.540 177.584 -0.178 0.000 1.181 53 A CA 1.462 53.464 52.037 -0.059 0.000 0.627 53 A CB -0.234 18.818 19.000 0.087 0.000 0.818 53 A HN 0.049 nan 8.150 nan 0.000 0.445 54 E N -0.698 119.407 120.200 -0.159 0.000 2.038 54 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 54 E C 2.082 178.492 176.600 -0.316 0.000 1.000 54 E CA 1.584 57.880 56.400 -0.174 0.000 0.803 54 E CB -0.442 29.188 29.700 -0.117 0.000 0.750 54 E HN 0.698 nan 8.360 nan 0.000 0.448 55 M N 0.150 119.501 119.600 -0.415 0.000 2.080 55 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 55 M C 1.921 177.577 176.300 -1.074 0.000 1.068 55 M CA 1.595 56.495 55.300 -0.666 0.000 1.109 55 M CB -0.125 32.055 32.600 -0.700 0.000 1.342 55 M HN 0.132 nan 8.290 nan 0.000 0.405 56 L N 0.211 120.780 121.223 -1.090 0.000 2.046 56 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 56 L C 2.809 178.940 176.870 -1.232 0.000 1.077 56 L CA 1.276 55.306 54.840 -1.351 0.000 0.747 56 L CB -1.050 40.094 42.059 -1.526 0.000 0.896 56 L HN 0.448 nan 8.230 nan 0.000 0.432 57 A N -0.592 121.679 122.820 -0.915 0.000 1.933 57 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 57 A C 2.331 179.736 177.584 -0.299 0.000 1.175 57 A CA 1.623 53.342 52.037 -0.530 0.000 0.628 57 A CB -0.456 18.462 19.000 -0.136 0.000 0.814 57 A HN 0.401 nan 8.150 nan 0.000 0.444 58 E N -0.707 119.321 120.200 -0.286 0.000 2.051 58 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 58 E C 1.844 178.439 176.600 -0.008 0.000 0.991 58 E CA 1.428 57.757 56.400 -0.118 0.000 0.799 58 E CB -0.280 29.360 29.700 -0.100 0.000 0.748 58 E HN 0.731 nan 8.360 nan 0.000 0.449 59 W N 0.549 121.677 121.300 -0.285 0.000 2.353 59 W HA -0.107 4.553 4.660 -0.000 0.000 0.319 59 W C 2.329 178.640 176.519 -0.347 0.000 1.207 59 W CA 0.566 57.736 57.345 -0.292 0.000 1.291 59 W CB -1.151 28.094 29.460 -0.358 0.000 1.159 59 W HN 0.133 nan 8.180 nan 0.000 0.478 60 M N 0.274 119.761 119.600 -0.189 0.000 2.629 60 M HA -0.136 4.344 4.480 -0.000 0.000 0.257 60 M C 1.022 177.251 176.300 -0.118 0.000 1.071 60 M CA 1.106 56.270 55.300 -0.225 0.000 1.077 60 M CB -1.166 31.308 32.600 -0.210 0.000 1.423 60 M HN 0.103 nan 8.290 nan 0.000 0.508 61 N N 0.361 119.016 118.700 -0.077 0.000 2.299 61 N HA 0.063 4.803 4.740 -0.000 0.000 0.187 61 N C 0.068 175.560 175.510 -0.030 0.000 1.099 61 N CA 0.056 53.090 53.050 -0.027 0.000 0.867 61 N CB 0.563 39.055 38.487 0.008 0.000 0.974 61 N HN 0.374 nan 8.380 nan 0.000 0.477 62 R N 1.220 121.684 120.500 -0.060 0.000 2.590 62 R HA 0.073 4.413 4.340 -0.000 0.000 0.274 62 R C -1.413 174.852 176.300 -0.059 0.000 1.061 62 R CA -1.294 54.788 56.100 -0.031 0.000 1.081 62 R CB 0.340 30.633 30.300 -0.012 0.000 0.984 62 R HN -0.034 nan 8.270 nan 0.000 0.448 63 P HA -0.303 nan 4.420 nan 0.000 0.218 63 P C 1.036 178.364 177.300 0.046 0.000 1.165 63 P CA 1.624 64.752 63.100 0.047 0.000 0.922 63 P CB -0.100 31.647 31.700 0.079 0.000 0.794 64 H N -1.049 118.020 119.070 -0.002 0.000 2.387 64 H HA -0.047 4.508 4.556 -0.000 0.000 0.299 64 H C 1.903 177.245 175.328 0.023 0.000 1.090 64 H CA 1.228 57.278 56.048 0.005 0.000 1.332 64 H CB -1.312 28.446 29.762 -0.008 0.000 1.386 64 H HN 0.179 nan 8.280 nan 0.000 0.516 65 L N 0.373 121.246 121.223 -0.582 0.000 2.162 65 L HA 0.082 4.422 4.340 -0.000 0.000 0.205 65 L C 3.113 179.908 176.870 -0.125 0.000 1.086 65 L CA 0.731 55.352 54.840 -0.364 0.000 0.778 65 L CB -0.493 41.236 42.059 -0.549 0.000 0.928 65 L HN 0.346 nan 8.230 nan 0.000 0.446 66 A N 0.238 122.988 122.820 -0.117 0.000 1.972 66 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 66 A C 2.444 180.031 177.584 0.005 0.000 1.169 66 A CA 1.770 53.783 52.037 -0.041 0.000 0.635 66 A CB -0.477 18.508 19.000 -0.025 0.000 0.810 66 A HN 0.403 nan 8.150 nan 0.000 0.446 67 A N -0.701 122.126 122.820 0.012 0.000 1.970 67 A HA 0.372 4.692 4.320 -0.000 0.000 0.216 67 A C 2.376 179.980 177.584 0.033 0.000 1.170 67 A CA 1.572 53.625 52.037 0.027 0.000 0.645 67 A CB -0.641 18.378 19.000 0.031 0.000 0.816 67 A HN 0.894 nan 8.150 nan 0.000 0.447 68 A N -1.909 120.952 122.820 0.067 0.000 1.935 68 A HA 0.087 4.406 4.320 -0.000 0.000 0.214 68 A C 1.787 179.391 177.584 0.033 0.000 1.178 68 A CA 1.089 53.171 52.037 0.075 0.000 0.640 68 A CB -0.526 18.572 19.000 0.163 0.000 0.825 68 A HN 0.660 nan 8.150 nan 0.000 0.447 69 W N -0.940 120.230 121.300 -0.216 0.000 2.808 69 W HA 0.282 4.942 4.660 -0.001 0.000 0.266 69 W C 0.354 176.651 176.519 -0.369 0.000 1.247 69 W CA 0.440 57.538 57.345 -0.412 0.000 1.440 69 W CB 0.217 29.356 29.460 -0.536 0.000 1.040 69 W HN 0.394 nan 8.180 nan 0.000 0.606 70 E N -0.704 119.516 120.200 0.034 0.000 2.637 70 E HA -0.256 4.094 4.350 -0.000 0.000 0.265 70 E C -0.538 176.075 176.600 0.022 0.000 1.073 70 E CA 0.484 56.914 56.400 0.049 0.000 0.778 70 E CB -1.910 27.847 29.700 0.095 0.000 1.362 70 E HN 0.296 nan 8.360 nan 0.000 0.413 71 Y N 0.574 120.580 120.300 -0.490 0.000 2.756 71 Y HA 0.077 4.627 4.550 -0.000 0.000 0.300 71 Y C 0.739 176.086 175.900 -0.921 0.000 1.113 71 Y CA -0.843 56.400 58.100 -1.428 0.000 1.291 71 Y CB -0.014 37.780 38.460 -1.111 0.000 1.175 71 Y HN 0.063 nan 8.280 nan 0.000 0.534 72 D N -0.756 119.458 120.400 -0.310 0.000 2.662 72 D HA -0.066 4.574 4.640 -0.000 0.000 0.228 72 D C -0.114 176.254 176.300 0.114 0.000 1.093 72 D CA 0.118 54.094 54.000 -0.041 0.000 1.075 72 D CB -0.407 40.399 40.800 0.009 0.000 1.122 72 D HN 0.071 nan 8.370 nan 0.000 0.475 73 W N 0.439 121.871 121.300 0.220 0.000 2.578 73 W HA 0.407 5.067 4.660 -0.000 0.000 0.364 73 W C -2.216 174.413 176.519 0.184 0.000 1.144 73 W CA -2.690 54.733 57.345 0.131 0.000 1.242 73 W CB -0.726 28.727 29.460 -0.011 0.000 1.382 73 W HN -0.029 nan 8.180 nan 0.000 0.625 74 P HA 0.152 nan 4.420 nan 0.000 0.274 74 P C 0.575 178.037 177.300 0.270 0.000 1.246 74 P CA 0.235 63.470 63.100 0.226 0.000 0.795 74 P CB 0.608 32.388 31.700 0.133 0.000 1.006 75 A N 1.378 124.303 122.820 0.174 0.000 1.948 75 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 75 A C 2.105 179.793 177.584 0.174 0.000 1.177 75 A CA 2.539 54.673 52.037 0.162 0.000 0.636 75 A CB -1.874 17.163 19.000 0.063 0.000 0.815 75 A HN 0.628 nan 8.150 nan 0.000 0.449 76 S N -0.021 115.746 115.700 0.112 0.000 2.368 76 S HA -0.226 4.243 4.470 -0.000 0.000 0.225 76 S C 1.960 176.594 174.600 0.055 0.000 1.030 76 S CA 1.420 59.661 58.200 0.069 0.000 0.999 76 S CB -0.428 62.790 63.200 0.030 0.000 0.844 76 S HN 0.554 nan 8.310 nan 0.000 0.459 77 R N 0.578 121.103 120.500 0.041 0.000 2.081 77 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 77 R C 1.823 178.106 176.300 -0.028 0.000 1.131 77 R CA 1.557 57.592 56.100 -0.108 0.000 0.960 77 R CB -1.089 29.079 30.300 -0.220 0.000 0.856 77 R HN 0.582 nan 8.270 nan 0.000 0.436 78 W N 0.514 121.906 121.300 0.153 0.000 2.402 78 W HA -0.004 4.655 4.660 -0.000 0.000 0.286 78 W C 2.479 179.082 176.519 0.140 0.000 1.221 78 W CA 1.663 59.137 57.345 0.216 0.000 1.257 78 W CB -0.117 29.415 29.460 0.119 0.000 1.120 78 W HN 0.133 nan 8.180 nan 0.000 0.551 79 R N 0.270 120.933 120.500 0.272 0.000 2.092 79 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 79 R C 2.023 178.389 176.300 0.111 0.000 1.119 79 R CA 1.757 57.959 56.100 0.170 0.000 0.970 79 R CB -0.324 30.038 30.300 0.103 0.000 0.864 79 R HN 0.259 nan 8.270 nan 0.000 0.440 80 Q N -1.240 118.593 119.800 0.055 0.000 2.079 80 Q HA -0.221 4.118 4.340 -0.000 0.000 0.200 80 Q C 1.969 177.976 176.000 0.012 0.000 0.974 80 Q CA 1.768 57.571 55.803 -0.000 0.000 0.840 80 Q CB -0.212 28.482 28.738 -0.074 0.000 0.898 80 Q HN 0.484 nan 8.270 nan 0.000 0.430 81 H N 0.840 119.844 119.070 -0.110 0.000 2.319 81 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 81 H C 1.822 177.175 175.328 0.042 0.000 1.092 81 H CA 1.617 57.596 56.048 -0.114 0.000 1.302 81 H CB -0.164 29.427 29.762 -0.285 0.000 1.373 81 H HN 0.105 nan 8.280 nan 0.000 0.497 82 L N -0.263 121.029 121.223 0.115 0.000 2.046 82 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 82 L C 2.464 179.364 176.870 0.051 0.000 1.077 82 L CA 1.660 56.575 54.840 0.125 0.000 0.747 82 L CB -0.591 41.606 42.059 0.230 0.000 0.896 82 L HN 0.367 nan 8.230 nan 0.000 0.432 83 N N 0.407 119.138 118.700 0.052 0.000 2.084 83 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 83 N C 1.808 177.334 175.510 0.025 0.000 1.030 83 N CA 1.609 54.682 53.050 0.039 0.000 0.849 83 N CB -0.091 38.418 38.487 0.036 0.000 1.012 83 N HN 0.276 nan 8.380 nan 0.000 0.423 84 A N -0.017 122.806 122.820 0.004 0.000 1.940 84 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 84 A C 2.154 179.761 177.584 0.039 0.000 1.176 84 A CA 1.484 53.536 52.037 0.025 0.000 0.631 84 A CB -0.620 18.390 19.000 0.018 0.000 0.814 84 A HN 0.524 nan 8.150 nan 0.000 0.446 85 Q N -0.584 119.201 119.800 -0.024 0.000 2.020 85 Q HA -0.013 4.327 4.340 -0.000 0.000 0.198 85 Q C 2.117 178.137 176.000 0.033 0.000 0.974 85 Q CA 1.310 57.103 55.803 -0.016 0.000 0.829 85 Q CB -0.286 28.402 28.738 -0.082 0.000 0.894 85 Q HN 0.669 nan 8.270 nan 0.000 0.433 86 L N 0.920 122.166 121.223 0.038 0.000 2.079 86 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 86 L C 2.131 179.038 176.870 0.062 0.000 1.081 86 L CA 0.874 55.746 54.840 0.053 0.000 0.752 86 L CB -0.359 41.733 42.059 0.056 0.000 0.896 86 L HN 0.215 nan 8.230 nan 0.000 0.433 87 E N 0.156 120.395 120.200 0.065 0.000 2.358 87 E HA 0.035 4.384 4.350 -0.000 0.000 0.195 87 E C 1.089 177.746 176.600 0.096 0.000 1.010 87 E CA 0.562 57.005 56.400 0.072 0.000 0.856 87 E CB -0.042 29.695 29.700 0.062 0.000 0.795 87 E HN 0.454 nan 8.360 nan 0.000 0.504 88 G N 0.188 109.060 108.800 0.121 0.000 2.671 88 G HA2 0.305 4.264 3.960 -0.000 0.000 0.275 88 G HA3 0.305 4.264 3.960 -0.000 0.000 0.275 88 G C 0.159 175.161 174.900 0.170 0.000 1.368 88 G CA 0.075 45.273 45.100 0.163 0.000 1.044 88 G HN 0.104 nan 8.290 nan 0.000 0.543 89 T N -3.437 111.249 114.554 0.220 0.000 3.415 89 T HA 0.219 4.569 4.350 -0.000 0.000 0.282 89 T C 0.326 175.261 174.700 0.392 0.000 1.007 89 T CA -0.266 61.986 62.100 0.253 0.000 0.958 89 T CB -0.037 68.966 68.868 0.224 0.000 1.171 89 T HN 0.524 nan 8.240 nan 0.000 0.500 90 Y N 0.714 121.130 120.300 0.193 0.000 2.576 90 Y HA 0.627 5.177 4.550 -0.001 0.000 0.282 90 Y C 0.308 176.301 175.900 0.154 0.000 1.139 90 Y CA -0.550 57.682 58.100 0.219 0.000 1.265 90 Y CB 0.372 38.897 38.460 0.108 0.000 1.376 90 Y HN 0.297 nan 8.280 nan 0.000 0.511 91 S N 0.877 116.360 115.700 -0.362 0.000 2.526 91 S HA 0.611 5.081 4.470 -0.000 0.000 0.293 91 S C -1.878 172.616 174.600 -0.175 0.000 1.092 91 S CA -0.680 57.242 58.200 -0.463 0.000 0.980 91 S CB 1.135 63.879 63.200 -0.760 0.000 1.048 91 S HN 0.301 nan 8.310 nan 0.000 0.483 92 L N 6.865 128.006 121.223 -0.136 0.000 2.316 92 L HA 0.660 4.999 4.340 -0.000 0.000 0.280 92 L C -2.521 174.330 176.870 -0.031 0.000 1.006 92 L CA -1.758 53.039 54.840 -0.071 0.000 0.836 92 L CB 1.843 43.841 42.059 -0.103 0.000 1.221 92 L HN 0.391 nan 8.230 nan 0.000 0.418 93 P HA 0.314 nan 4.420 nan 0.000 0.286 93 P C -1.309 176.040 177.300 0.082 0.000 1.269 93 P CA -0.203 62.968 63.100 0.118 0.000 0.787 93 P CB 1.417 33.326 31.700 0.348 0.000 0.920 94 L N 3.816 125.021 121.223 -0.031 0.000 2.370 94 L HA 0.563 4.903 4.340 -0.000 0.000 0.266 94 L C 0.025 176.968 176.870 0.121 0.000 1.002 94 L CA -1.140 53.718 54.840 0.030 0.000 0.818 94 L CB 2.111 44.153 42.059 -0.027 0.000 1.325 94 L HN 0.205 nan 8.230 nan 0.000 0.418 95 I N 1.373 122.041 120.570 0.163 0.000 2.404 95 I HA 0.470 4.640 4.170 -0.000 0.000 0.293 95 I C 0.463 176.692 176.117 0.186 0.000 0.992 95 I CA -0.238 61.200 61.300 0.230 0.000 1.149 95 I CB 1.493 39.606 38.000 0.188 0.000 1.315 95 I HN 0.616 nan 8.210 nan 0.000 0.446 96 G N 4.030 112.960 108.800 0.217 0.000 2.371 96 G HA2 0.649 4.609 3.960 -0.000 0.000 0.326 96 G HA3 0.649 4.609 3.960 -0.000 0.000 0.326 96 G C -0.541 174.502 174.900 0.238 0.000 1.127 96 G CA -0.247 44.958 45.100 0.175 0.000 0.885 96 G HN 0.685 nan 8.290 nan 0.000 0.477 97 S N 0.051 115.910 115.700 0.264 0.000 2.618 97 S HA 0.740 5.210 4.470 -0.000 0.000 0.277 97 S C -1.898 172.949 174.600 0.412 0.000 1.138 97 S CA -0.928 57.456 58.200 0.306 0.000 0.844 97 S CB 2.216 65.546 63.200 0.216 0.000 1.127 97 S HN 0.914 nan 8.310 nan 0.000 0.474 98 W N 2.431 123.796 121.300 0.109 0.000 2.968 98 W HA 0.506 5.166 4.660 -0.001 0.000 0.337 98 W C -0.420 176.064 176.519 -0.060 0.000 1.060 98 W CA -0.241 57.033 57.345 -0.119 0.000 1.240 98 W CB 0.321 29.727 29.460 -0.089 0.000 1.370 98 W HN 0.993 nan 8.180 nan 0.000 0.459 99 H N 3.684 122.470 119.070 -0.473 0.000 2.791 99 H HA -0.176 4.380 4.556 -0.000 0.000 0.302 99 H C 1.469 176.675 175.328 -0.203 0.000 1.198 99 H CA 2.084 57.846 56.048 -0.476 0.000 1.145 99 H CB -1.234 28.042 29.762 -0.811 0.000 1.385 99 H HN 1.350 nan 8.280 nan 0.000 0.409 100 G N -0.978 107.824 108.800 0.003 0.000 2.205 100 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 100 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 100 G C 0.494 175.446 174.900 0.086 0.000 0.980 100 G CA 0.697 45.822 45.100 0.042 0.000 0.632 100 G HN 0.603 nan 8.290 nan 0.000 0.533 101 T N 2.299 116.926 114.554 0.122 0.000 2.771 101 T HA 0.477 4.826 4.350 -0.000 0.000 0.291 101 T C -0.343 174.499 174.700 0.237 0.000 0.954 101 T CA -0.326 61.875 62.100 0.169 0.000 1.045 101 T CB 1.319 70.294 68.868 0.179 0.000 0.917 101 T HN 0.189 nan 8.240 nan 0.000 0.484 102 D N 2.259 122.814 120.400 0.258 0.000 2.351 102 D HA 0.404 5.043 4.640 -0.000 0.000 0.251 102 D C 1.023 177.549 176.300 0.376 0.000 1.137 102 D CA 0.152 54.369 54.000 0.363 0.000 0.879 102 D CB 1.491 42.540 40.800 0.415 0.000 1.181 102 D HN 0.798 nan 8.370 nan 0.000 0.448 103 G N 0.994 109.941 108.800 0.245 0.000 3.738 103 G HA2 0.403 4.363 3.960 -0.000 0.000 0.241 103 G HA3 0.403 4.363 3.960 -0.000 0.000 0.241 103 G C 0.392 175.102 174.900 -0.317 0.000 1.068 103 G CA -0.074 44.973 45.100 -0.089 0.000 0.899 103 G HN 0.619 nan 8.290 nan 0.000 0.519 104 G N -0.638 108.141 108.800 -0.035 0.000 2.696 104 G HA2 0.515 4.475 3.960 -0.000 0.000 0.295 104 G HA3 0.515 4.475 3.960 -0.000 0.000 0.295 104 G C -2.241 172.865 174.900 0.343 0.000 1.398 104 G CA -0.868 44.236 45.100 0.006 0.000 0.920 104 G HN 0.252 nan 8.290 nan 0.000 0.492 105 Y N 0.830 121.228 120.300 0.163 0.000 2.442 105 Y HA 0.797 5.346 4.550 -0.001 0.000 0.344 105 Y C -1.151 174.865 175.900 0.195 0.000 0.976 105 Y CA -1.101 57.115 58.100 0.193 0.000 1.040 105 Y CB 1.716 40.264 38.460 0.147 0.000 1.228 105 Y HN 0.524 nan 8.280 nan 0.000 0.451 106 L N 4.276 125.204 121.223 -0.492 0.000 2.359 106 L HA 0.615 4.955 4.340 -0.000 0.000 0.256 106 L C -1.296 175.323 176.870 -0.419 0.000 1.026 106 L CA -1.103 53.576 54.840 -0.267 0.000 0.828 106 L CB 2.737 44.738 42.059 -0.098 0.000 1.406 106 L HN 0.594 nan 8.230 nan 0.000 0.413 107 E N 1.664 121.829 120.200 -0.059 0.000 2.265 107 E HA 0.406 4.756 4.350 -0.000 0.000 0.262 107 E C -1.686 174.927 176.600 0.022 0.000 0.889 107 E CA -0.625 55.797 56.400 0.037 0.000 0.789 107 E CB 2.815 32.704 29.700 0.314 0.000 1.221 107 E HN 0.229 nan 8.360 nan 0.000 0.414 108 L N 5.528 126.701 121.223 -0.083 0.000 2.280 108 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 108 L C -1.500 175.232 176.870 -0.229 0.000 1.023 108 L CA -0.424 54.285 54.840 -0.219 0.000 0.819 108 L CB 0.166 42.064 42.059 -0.268 0.000 1.212 108 L HN 0.429 nan 8.230 nan 0.000 0.420 109 Y N 1.865 121.937 120.300 -0.381 0.000 2.609 109 Y HA 0.611 5.161 4.550 -0.001 0.000 0.342 109 Y C -1.444 174.309 175.900 -0.244 0.000 1.058 109 Y CA -2.103 55.773 58.100 -0.373 0.000 1.055 109 Y CB 0.540 38.791 38.460 -0.349 0.000 1.292 109 Y HN 0.510 nan 8.280 nan 0.000 0.476 110 W N 2.133 123.529 121.300 0.160 0.000 2.485 110 W HA 0.517 5.177 4.660 -0.000 0.000 0.315 110 W C 1.025 177.672 176.519 0.214 0.000 1.304 110 W CA -0.084 57.321 57.345 0.100 0.000 1.345 110 W CB 1.475 31.012 29.460 0.129 0.000 1.368 110 W HN 0.923 nan 8.180 nan 0.000 0.497 111 A N 3.604 126.585 122.820 0.269 0.000 1.940 111 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 111 A C 2.071 179.824 177.584 0.282 0.000 1.176 111 A CA 1.981 54.203 52.037 0.309 0.000 0.631 111 A CB -0.641 18.487 19.000 0.212 0.000 0.814 111 A HN 0.725 nan 8.150 nan 0.000 0.446 112 A N -1.026 121.898 122.820 0.174 0.000 2.239 112 A HA 0.032 4.351 4.320 -0.000 0.000 0.209 112 A C 1.630 179.196 177.584 -0.030 0.000 1.171 112 A CA 1.179 53.214 52.037 -0.003 0.000 0.768 112 A CB -0.234 18.700 19.000 -0.110 0.000 0.790 112 A HN 0.523 nan 8.150 nan 0.000 0.478 113 K N -0.181 120.275 120.400 0.094 0.000 2.414 113 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 113 K C -0.573 175.892 176.600 -0.225 0.000 1.026 113 K CA -0.159 56.081 56.287 -0.078 0.000 1.108 113 K CB 0.558 33.085 32.500 0.044 0.000 0.855 113 K HN 0.403 nan 8.250 nan 0.000 0.517 114 D N 0.881 121.300 120.400 0.032 0.000 2.419 114 D HA 0.104 4.744 4.640 -0.000 0.000 0.234 114 D C 1.107 177.444 176.300 0.062 0.000 1.014 114 D CA -0.438 53.604 54.000 0.070 0.000 0.919 114 D CB 2.115 43.146 40.800 0.385 0.000 1.366 114 D HN 0.015 nan 8.370 nan 0.000 0.490 115 L N 1.837 123.130 121.223 0.116 0.000 2.187 115 L HA -0.047 4.293 4.340 -0.000 0.000 0.213 115 L C 2.130 179.225 176.870 0.375 0.000 1.100 115 L CA 0.972 55.980 54.840 0.280 0.000 0.765 115 L CB -0.311 41.926 42.059 0.297 0.000 0.904 115 L HN 0.461 nan 8.230 nan 0.000 0.437 116 I N 1.335 122.113 120.570 0.346 0.000 2.423 116 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 116 I C 2.458 178.831 176.117 0.427 0.000 1.151 116 I CA 1.544 63.111 61.300 0.444 0.000 1.421 116 I CB -0.005 38.233 38.000 0.397 0.000 1.079 116 I HN 0.637 nan 8.210 nan 0.000 0.431 117 S N -1.167 114.630 115.700 0.161 0.000 2.603 117 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 117 S C 1.615 176.022 174.600 -0.322 0.000 0.972 117 S CA 0.461 58.572 58.200 -0.147 0.000 0.935 117 S CB -0.543 62.509 63.200 -0.247 0.000 0.769 117 S HN 0.519 nan 8.310 nan 0.000 0.536 118 H N -0.290 118.669 119.070 -0.185 0.000 2.548 118 H HA 0.196 4.752 4.556 -0.001 0.000 0.265 118 H C 0.056 174.915 175.328 -0.781 0.000 0.969 118 H CA 0.567 56.316 56.048 -0.498 0.000 1.155 118 H CB 0.085 29.460 29.762 -0.646 0.000 1.394 118 H HN 0.620 nan 8.280 nan 0.000 0.570 119 Y N -0.590 119.717 120.300 0.012 0.000 2.612 119 Y HA 0.145 4.695 4.550 -0.000 0.000 0.250 119 Y C -0.212 175.629 175.900 -0.099 0.000 1.175 119 Y CA -0.637 57.362 58.100 -0.169 0.000 1.205 119 Y CB 0.286 38.523 38.460 -0.373 0.000 1.201 119 Y HN 0.069 nan 8.280 nan 0.000 0.532 120 Y N -3.527 116.710 120.300 -0.104 0.000 2.779 120 Y HA 0.454 5.003 4.550 -0.000 0.000 0.340 120 Y C -1.926 173.934 175.900 -0.067 0.000 1.252 120 Y CA -2.068 55.986 58.100 -0.078 0.000 1.072 120 Y CB 0.781 39.209 38.460 -0.053 0.000 1.343 120 Y HN -0.188 nan 8.280 nan 0.000 0.450 121 D N 2.310 122.565 120.400 -0.241 0.000 2.453 121 D HA 0.555 5.195 4.640 -0.000 0.000 0.223 121 D C -0.248 175.720 176.300 -0.554 0.000 1.183 121 D CA 0.294 54.093 54.000 -0.336 0.000 0.933 121 D CB 0.512 41.254 40.800 -0.097 0.000 1.038 121 D HN 0.870 nan 8.370 nan 0.000 0.513 122 A N 3.505 125.766 122.820 -0.933 0.000 2.371 122 A HA 0.232 4.552 4.320 -0.000 0.000 0.257 122 A C 0.272 177.730 177.584 -0.211 0.000 1.089 122 A CA -0.490 51.147 52.037 -0.666 0.000 0.794 122 A CB 0.515 19.149 19.000 -0.609 0.000 1.029 122 A HN 0.608 nan 8.150 nan 0.000 0.488 123 D N 2.317 122.701 120.400 -0.027 0.000 2.193 123 D HA 0.284 4.923 4.640 -0.000 0.000 0.249 123 D C -1.666 174.598 176.300 -0.061 0.000 1.034 123 D CA -1.676 52.321 54.000 -0.006 0.000 0.902 123 D CB 1.686 42.541 40.800 0.093 0.000 1.182 123 D HN 0.240 nan 8.370 nan 0.000 0.436 124 P HA -0.139 nan 4.420 nan 0.000 0.221 124 P C 0.433 177.380 177.300 -0.588 0.000 1.145 124 P CA 1.072 63.919 63.100 -0.421 0.000 0.795 124 P CB -0.035 31.322 31.700 -0.571 0.000 0.775 125 Y N -0.436 119.864 120.300 -0.001 0.000 2.607 125 Y HA 0.209 4.759 4.550 -0.001 0.000 0.266 125 Y C 0.569 176.649 175.900 0.300 0.000 1.178 125 Y CA -0.856 57.321 58.100 0.130 0.000 1.226 125 Y CB -0.285 38.245 38.460 0.117 0.000 1.144 125 Y HN -0.144 nan 8.280 nan 0.000 0.528 126 D N 1.284 121.860 120.400 0.292 0.000 2.414 126 D HA 0.225 4.865 4.640 -0.000 0.000 0.242 126 D C -0.324 176.097 176.300 0.203 0.000 1.129 126 D CA 0.565 54.708 54.000 0.238 0.000 0.885 126 D CB 1.134 42.075 40.800 0.235 0.000 1.198 126 D HN 0.157 nan 8.370 nan 0.000 0.437 127 L N 1.046 122.256 121.223 -0.022 0.000 2.362 127 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 127 L C 0.786 177.301 176.870 -0.592 0.000 1.002 127 L CA -0.793 53.859 54.840 -0.313 0.000 0.818 127 L CB 2.194 44.038 42.059 -0.357 0.000 1.298 127 L HN 0.342 nan 8.230 nan 0.000 0.420 128 G N 1.871 110.012 108.800 -1.099 0.000 2.454 128 G HA2 0.698 4.658 3.960 -0.000 0.000 0.329 128 G HA3 0.698 4.658 3.960 -0.000 0.000 0.329 128 G C -1.866 172.372 174.900 -1.104 0.000 1.177 128 G CA -0.389 43.888 45.100 -1.372 0.000 0.951 128 G HN 0.348 nan 8.290 nan 0.000 0.485 129 L N 0.875 121.638 121.223 -0.768 0.000 2.516 129 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 129 L C -1.374 175.351 176.870 -0.241 0.000 0.957 129 L CA -0.807 53.773 54.840 -0.433 0.000 0.860 129 L CB 1.747 43.613 42.059 -0.322 0.000 1.265 129 L HN 0.562 nan 8.230 nan 0.000 0.403 130 H N 3.817 122.949 119.070 0.104 0.000 2.469 130 H HA 0.886 5.442 4.556 -0.001 0.000 0.342 130 H C -0.692 174.764 175.328 0.212 0.000 1.115 130 H CA -0.369 55.703 56.048 0.039 0.000 1.204 130 H CB 1.963 31.603 29.762 -0.203 0.000 1.492 130 H HN 0.796 nan 8.280 nan 0.000 0.499 131 A N 1.580 124.642 122.820 0.402 0.000 2.413 131 A HA 0.846 5.165 4.320 -0.000 0.000 0.307 131 A C -1.054 176.865 177.584 0.558 0.000 1.087 131 A CA -0.396 51.873 52.037 0.387 0.000 0.750 131 A CB 1.625 20.718 19.000 0.157 0.000 1.296 131 A HN 0.784 nan 8.150 nan 0.000 0.423 132 A N 1.129 124.158 122.820 0.347 0.000 2.465 132 A HA 0.652 4.971 4.320 -0.000 0.000 0.292 132 A C -1.521 176.063 177.584 0.001 0.000 1.041 132 A CA -0.289 51.867 52.037 0.198 0.000 0.718 132 A CB 0.686 19.645 19.000 -0.068 0.000 1.266 132 A HN 0.698 nan 8.150 nan 0.000 0.403 133 I N 2.323 122.874 120.570 -0.032 0.000 2.336 133 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 133 I C 1.437 177.447 176.117 -0.178 0.000 0.991 133 I CA 0.298 61.523 61.300 -0.125 0.000 1.227 133 I CB 1.573 39.539 38.000 -0.058 0.000 1.366 133 I HN 0.836 nan 8.210 nan 0.000 0.466 134 A N 4.558 127.065 122.820 -0.522 0.000 1.858 134 A HA -0.093 4.226 4.320 -0.000 0.000 0.216 134 A C 0.787 178.197 177.584 -0.290 0.000 1.190 134 A CA 1.191 52.747 52.037 -0.801 0.000 0.617 134 A CB -0.388 17.479 19.000 -1.888 0.000 0.827 134 A HN 0.645 nan 8.150 nan 0.000 0.443 135 D N -0.155 120.114 120.400 -0.219 0.000 2.312 135 D HA 0.278 4.918 4.640 -0.000 0.000 0.252 135 D C 0.914 177.098 176.300 -0.194 0.000 1.150 135 D CA -0.308 53.613 54.000 -0.132 0.000 0.870 135 D CB 1.543 42.287 40.800 -0.095 0.000 1.153 135 D HN 0.113 nan 8.370 nan 0.000 0.457 136 L N 3.647 124.669 121.223 -0.335 0.000 2.131 136 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 136 L C 2.149 178.862 176.870 -0.262 0.000 1.092 136 L CA 1.776 56.282 54.840 -0.558 0.000 0.759 136 L CB -0.726 41.036 42.059 -0.496 0.000 0.903 136 L HN 0.444 nan 8.230 nan 0.000 0.435 137 S N -1.147 114.455 115.700 -0.162 0.000 2.400 137 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 137 S C 1.921 176.466 174.600 -0.092 0.000 1.025 137 S CA 1.352 59.487 58.200 -0.108 0.000 0.993 137 S CB -0.586 62.565 63.200 -0.082 0.000 0.808 137 S HN 0.575 nan 8.310 nan 0.000 0.478 138 K N 0.501 120.856 120.400 -0.076 0.000 2.418 138 K HA 0.233 4.553 4.320 -0.000 0.000 0.195 138 K C 1.671 178.294 176.600 0.038 0.000 1.035 138 K CA 0.503 56.785 56.287 -0.010 0.000 1.003 138 K CB -0.023 32.532 32.500 0.092 0.000 0.793 138 K HN 0.253 nan 8.250 nan 0.000 0.494 139 V N 1.908 121.797 119.914 -0.042 0.000 2.591 139 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 139 V C 1.422 177.499 176.094 -0.028 0.000 1.053 139 V CA 1.353 63.632 62.300 -0.036 0.000 1.068 139 V CB -0.295 31.465 31.823 -0.104 0.000 0.689 139 V HN 0.351 nan 8.190 nan 0.000 0.462 140 N N 0.448 119.118 118.700 -0.050 0.000 2.424 140 N HA 0.010 4.750 4.740 -0.000 0.000 0.178 140 N C 1.605 177.099 175.510 -0.027 0.000 1.060 140 N CA 0.478 53.506 53.050 -0.038 0.000 0.901 140 N CB -0.033 38.423 38.487 -0.052 0.000 0.979 140 N HN 0.470 nan 8.380 nan 0.000 0.451 141 R N 0.396 120.880 120.500 -0.028 0.000 2.334 141 R HA 0.149 4.489 4.340 -0.000 0.000 0.220 141 R C 0.556 176.852 176.300 -0.008 0.000 0.917 141 R CA 0.145 56.224 56.100 -0.035 0.000 1.073 141 R CB 0.137 30.393 30.300 -0.074 0.000 1.056 141 R HN 0.054 nan 8.270 nan 0.000 0.506 142 G N 1.429 110.242 108.800 0.021 0.000 2.273 142 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 142 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 142 G C 0.336 175.293 174.900 0.095 0.000 1.047 142 G CA 0.229 45.351 45.100 0.038 0.000 0.869 142 G HN 0.541 nan 8.290 nan 0.000 0.502 143 F N 0.461 120.355 119.950 -0.094 0.000 2.113 143 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 143 F C 2.495 178.226 175.800 -0.116 0.000 1.103 143 F CA 1.550 59.479 58.000 -0.119 0.000 1.248 143 F CB -0.190 38.735 39.000 -0.125 0.000 0.999 143 F HN 0.278 nan 8.300 nan 0.000 0.475 144 G N 1.574 110.322 108.800 -0.085 0.000 2.514 144 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 144 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 144 G C -0.848 173.960 174.900 -0.153 0.000 1.198 144 G CA 0.945 45.914 45.100 -0.219 0.000 0.780 144 G HN 0.324 nan 8.290 nan 0.000 0.565 145 P HA -0.075 nan 4.420 nan 0.000 0.227 145 P C 1.613 178.877 177.300 -0.060 0.000 1.145 145 P CA 0.699 63.762 63.100 -0.062 0.000 0.769 145 P CB 0.042 31.735 31.700 -0.011 0.000 0.769 146 L N -1.281 119.908 121.223 -0.057 0.000 2.200 146 L HA 0.120 4.459 4.340 -0.000 0.000 0.200 146 L C 2.378 179.175 176.870 -0.123 0.000 1.072 146 L CA 1.335 56.145 54.840 -0.050 0.000 0.787 146 L CB -1.057 41.018 42.059 0.026 0.000 0.957 146 L HN -0.199 nan 8.230 nan 0.000 0.459 147 L N -1.399 119.694 121.223 -0.216 0.000 2.209 147 L HA -0.067 4.272 4.340 -0.000 0.000 0.207 147 L C 2.309 179.042 176.870 -0.230 0.000 1.094 147 L CA 0.121 54.771 54.840 -0.317 0.000 0.790 147 L CB -0.368 41.389 42.059 -0.503 0.000 0.932 147 L HN 0.227 nan 8.230 nan 0.000 0.447 148 L N 0.414 121.521 121.223 -0.194 0.000 2.064 148 L HA -0.201 4.138 4.340 -0.000 0.000 0.216 148 L C -0.267 176.543 176.870 -0.101 0.000 1.077 148 L CA 2.374 57.127 54.840 -0.146 0.000 0.766 148 L CB -2.018 39.946 42.059 -0.159 0.000 0.890 148 L HN 0.149 nan 8.230 nan 0.000 0.435 149 P HA -0.160 nan 4.420 nan 0.000 0.215 149 P C 1.619 178.898 177.300 -0.034 0.000 1.153 149 P CA 1.440 64.516 63.100 -0.039 0.000 0.853 149 P CB -0.033 31.648 31.700 -0.031 0.000 0.788 150 R N -0.906 119.554 120.500 -0.066 0.000 2.090 150 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 150 R C 2.358 178.619 176.300 -0.066 0.000 1.110 150 R CA 1.052 57.118 56.100 -0.057 0.000 0.973 150 R CB -0.908 29.343 30.300 -0.082 0.000 0.869 150 R HN 0.274 nan 8.270 nan 0.000 0.440 151 I N 0.351 120.862 120.570 -0.097 0.000 2.142 151 I HA -0.257 3.912 4.170 -0.000 0.000 0.240 151 I C 2.381 178.426 176.117 -0.120 0.000 1.078 151 I CA 1.198 62.436 61.300 -0.103 0.000 1.343 151 I CB -0.365 37.568 38.000 -0.112 0.000 1.046 151 I HN -0.063 nan 8.210 nan 0.000 0.405 152 V N 1.169 121.014 119.914 -0.115 0.000 2.332 152 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 152 V C 2.753 178.732 176.094 -0.191 0.000 1.055 152 V CA 2.080 64.254 62.300 -0.211 0.000 1.038 152 V CB -0.976 30.796 31.823 -0.084 0.000 0.651 152 V HN 0.515 nan 8.190 nan 0.000 0.450 153 A N -0.828 121.985 122.820 -0.011 0.000 1.908 153 A HA -0.279 4.040 4.320 -0.000 0.000 0.218 153 A C 2.569 180.183 177.584 0.051 0.000 1.181 153 A CA 2.477 54.568 52.037 0.090 0.000 0.627 153 A CB -0.861 18.177 19.000 0.064 0.000 0.818 153 A HN 0.509 nan 8.150 nan 0.000 0.445 154 S N -0.792 114.898 115.700 -0.018 0.000 2.368 154 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 154 S C 1.927 176.499 174.600 -0.047 0.000 1.029 154 S CA 1.567 59.755 58.200 -0.021 0.000 0.988 154 S CB -0.551 62.627 63.200 -0.037 0.000 0.838 154 S HN 0.314 nan 8.310 nan 0.000 0.462 155 V N 1.316 121.145 119.914 -0.142 0.000 2.255 155 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 155 V C 2.078 178.107 176.094 -0.108 0.000 1.051 155 V CA 2.235 64.412 62.300 -0.206 0.000 1.018 155 V CB -1.038 30.552 31.823 -0.389 0.000 0.641 155 V HN 0.562 nan 8.190 nan 0.000 0.445 156 F N 0.450 120.385 119.950 -0.026 0.000 2.134 156 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 156 F C 2.556 178.351 175.800 -0.008 0.000 1.097 156 F CA 1.072 59.065 58.000 -0.012 0.000 1.264 156 F CB -0.566 38.431 39.000 -0.004 0.000 1.001 156 F HN 0.129 nan 8.300 nan 0.000 0.479 157 A N 0.471 123.401 122.820 0.183 0.000 1.892 157 A HA -0.268 4.051 4.320 -0.000 0.000 0.218 157 A C 1.827 179.451 177.584 0.067 0.000 1.188 157 A CA 2.240 54.337 52.037 0.100 0.000 0.631 157 A CB -1.135 17.905 19.000 0.068 0.000 0.822 157 A HN 0.510 nan 8.150 nan 0.000 0.447 158 N N -1.183 117.545 118.700 0.046 0.000 2.409 158 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 158 N C -0.013 175.528 175.510 0.051 0.000 1.032 158 N CA 0.675 53.745 53.050 0.033 0.000 0.898 158 N CB 0.204 38.693 38.487 0.003 0.000 0.971 158 N HN 0.426 nan 8.380 nan 0.000 0.441 159 E N -0.133 120.113 120.200 0.076 0.000 2.580 159 E HA 0.226 4.576 4.350 -0.000 0.000 0.248 159 E C -2.218 174.446 176.600 0.106 0.000 1.018 159 E CA -2.041 54.420 56.400 0.102 0.000 0.775 159 E CB 1.397 31.188 29.700 0.152 0.000 1.378 159 E HN -0.093 nan 8.360 nan 0.000 0.401 160 P HA -0.074 nan 4.420 nan 0.000 0.222 160 P C 0.679 177.963 177.300 -0.026 0.000 1.147 160 P CA 0.843 63.952 63.100 0.015 0.000 0.790 160 P CB 0.287 31.979 31.700 -0.014 0.000 0.780 161 R N -1.679 118.762 120.500 -0.097 0.000 2.235 161 R HA 0.021 4.360 4.340 -0.000 0.000 0.213 161 R C 0.753 177.049 176.300 -0.008 0.000 1.059 161 R CA 0.129 56.093 56.100 -0.226 0.000 0.997 161 R CB -0.886 28.936 30.300 -0.796 0.000 0.884 161 R HN 0.209 nan 8.270 nan 0.000 0.462 162 C N 1.843 121.229 119.300 0.144 0.000 2.624 162 C HA 0.128 4.588 4.460 -0.000 0.000 0.397 162 C C 1.619 176.740 174.990 0.218 0.000 1.331 162 C CA -0.475 58.712 59.018 0.282 0.000 1.716 162 C CB -0.252 27.695 27.740 0.344 0.000 2.452 162 C HN 0.479 nan 8.230 nan 0.000 0.586 163 R N 2.931 123.546 120.500 0.192 0.000 2.200 163 R HA 0.101 4.440 4.340 -0.000 0.000 0.208 163 R C 0.624 176.999 176.300 0.126 0.000 1.033 163 R CA 0.716 56.877 56.100 0.102 0.000 1.000 163 R CB 0.065 30.427 30.300 0.104 0.000 0.906 163 R HN 0.869 nan 8.270 nan 0.000 0.462 164 R N -0.879 119.790 120.500 0.283 0.000 2.829 164 R HA 0.286 4.626 4.340 -0.000 0.000 0.283 164 R C -1.565 174.855 176.300 0.200 0.000 1.013 164 R CA -0.814 55.495 56.100 0.349 0.000 0.848 164 R CB 0.561 30.963 30.300 0.170 0.000 1.291 164 R HN -0.130 nan 8.270 nan 0.000 0.496 165 I N 1.911 122.511 120.570 0.049 0.000 2.404 165 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 165 I C -0.215 175.585 176.117 -0.528 0.000 0.992 165 I CA -1.305 59.780 61.300 -0.358 0.000 1.149 165 I CB 1.903 39.572 38.000 -0.552 0.000 1.315 165 I HN 0.370 nan 8.210 nan 0.000 0.446 166 M N 5.958 125.180 119.600 -0.631 0.000 2.264 166 M HA 0.471 4.951 4.480 -0.000 0.000 0.352 166 M C -0.905 174.936 176.300 -0.764 0.000 1.173 166 M CA -0.245 54.736 55.300 -0.532 0.000 1.075 166 M CB 0.651 33.039 32.600 -0.353 0.000 1.621 166 M HN 0.248 nan 8.290 nan 0.000 0.457 167 F N 1.702 121.637 119.950 -0.025 0.000 2.540 167 F HA 0.349 4.876 4.527 -0.000 0.000 0.317 167 F C 0.187 176.051 175.800 0.106 0.000 1.104 167 F CA -1.204 56.803 58.000 0.012 0.000 0.913 167 F CB 1.719 40.717 39.000 -0.003 0.000 1.170 167 F HN 0.569 nan 8.300 nan 0.000 0.450 168 D N 2.182 122.749 120.400 0.279 0.000 2.739 168 D HA 0.200 4.840 4.640 -0.000 0.000 0.335 168 D C -2.914 173.485 176.300 0.165 0.000 1.216 168 D CA -1.540 52.599 54.000 0.230 0.000 0.808 168 D CB 0.391 41.304 40.800 0.187 0.000 1.121 168 D HN 0.149 nan 8.370 nan 0.000 0.499 169 P HA 0.068 nan 4.420 nan 0.000 0.272 169 P C -0.008 177.331 177.300 0.065 0.000 1.248 169 P CA -0.140 62.995 63.100 0.058 0.000 0.799 169 P CB 0.981 32.690 31.700 0.015 0.000 0.997 170 D N -1.859 118.541 120.400 0.000 0.000 2.341 170 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 170 D C 1.645 177.956 176.300 0.019 0.000 1.106 170 D CA 0.013 54.015 54.000 0.003 0.000 0.905 170 D CB 0.393 41.150 40.800 -0.071 0.000 1.202 170 D HN 0.455 nan 8.370 nan 0.000 0.426 171 H N 2.236 121.328 119.070 0.037 0.000 2.387 171 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 171 H C 1.348 176.689 175.328 0.022 0.000 1.099 171 H CA 1.759 57.836 56.048 0.049 0.000 1.315 171 H CB -0.081 29.702 29.762 0.035 0.000 1.380 171 H HN 0.408 nan 8.280 nan 0.000 0.513 172 R N 0.277 120.334 120.500 -0.739 0.000 2.334 172 R HA 0.066 4.406 4.340 -0.000 0.000 0.220 172 R C 0.449 176.613 176.300 -0.226 0.000 0.917 172 R CA 0.235 56.061 56.100 -0.457 0.000 1.073 172 R CB -0.134 29.835 30.300 -0.552 0.000 1.056 172 R HN 0.162 nan 8.270 nan 0.000 0.506 173 N N 2.094 120.691 118.700 -0.172 0.000 3.178 173 N HA -0.047 4.692 4.740 -0.000 0.000 0.300 173 N C 0.531 175.967 175.510 -0.123 0.000 1.242 173 N CA 0.234 53.214 53.050 -0.117 0.000 1.192 173 N CB 0.676 39.108 38.487 -0.091 0.000 1.463 173 N HN 0.204 nan 8.380 nan 0.000 0.539 174 T N 0.547 115.027 114.554 -0.123 0.000 2.721 174 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 174 T C 1.675 176.257 174.700 -0.197 0.000 1.038 174 T CA 1.979 63.993 62.100 -0.143 0.000 1.145 174 T CB 0.015 68.820 68.868 -0.104 0.000 0.858 174 T HN 0.488 nan 8.240 nan 0.000 0.459 175 A N 0.626 123.359 122.820 -0.146 0.000 1.851 175 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 175 A C 2.668 180.114 177.584 -0.230 0.000 1.195 175 A CA 2.720 54.671 52.037 -0.144 0.000 0.622 175 A CB -1.438 17.520 19.000 -0.069 0.000 0.831 175 A HN 0.616 nan 8.150 nan 0.000 0.444 176 T N -0.326 114.106 114.554 -0.204 0.000 2.777 176 T HA -0.104 4.245 4.350 -0.000 0.000 0.266 176 T C 2.026 176.485 174.700 -0.402 0.000 1.040 176 T CA 1.334 63.283 62.100 -0.252 0.000 1.141 176 T CB -0.275 68.489 68.868 -0.174 0.000 0.868 176 T HN 0.498 nan 8.240 nan 0.000 0.444 177 R N 0.837 121.110 120.500 -0.377 0.000 2.096 177 R HA -0.038 4.302 4.340 -0.000 0.000 0.240 177 R C 2.740 178.633 176.300 -0.678 0.000 1.139 177 R CA 1.082 56.877 56.100 -0.510 0.000 0.952 177 R CB -0.233 29.935 30.300 -0.220 0.000 0.854 177 R HN 0.165 nan 8.270 nan 0.000 0.436 178 R N 0.887 120.949 120.500 -0.730 0.000 2.091 178 R HA -0.137 4.202 4.340 -0.000 0.000 0.238 178 R C 2.277 177.683 176.300 -1.490 0.000 1.136 178 R CA 1.025 56.344 56.100 -1.303 0.000 0.959 178 R CB -0.934 28.442 30.300 -1.539 0.000 0.856 178 R HN 0.211 nan 8.270 nan 0.000 0.437 179 L N 0.550 121.261 121.223 -0.853 0.000 2.017 179 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 179 L C 2.225 178.883 176.870 -0.353 0.000 1.073 179 L CA 1.698 56.319 54.840 -0.365 0.000 0.745 179 L CB -0.886 41.028 42.059 -0.242 0.000 0.894 179 L HN 0.099 nan 8.230 nan 0.000 0.432 180 C N -0.090 118.888 119.300 -0.537 0.000 2.413 180 C HA -0.157 4.302 4.460 -0.000 0.000 0.276 180 C C 2.603 177.389 174.990 -0.340 0.000 1.236 180 C CA 1.130 59.826 59.018 -0.538 0.000 1.735 180 C CB -1.041 26.105 27.740 -0.989 0.000 2.031 180 C HN 0.615 nan 8.230 nan 0.000 0.474 181 E N -0.671 119.276 120.200 -0.422 0.000 2.072 181 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 181 E C 2.077 178.660 176.600 -0.028 0.000 0.985 181 E CA 1.293 57.577 56.400 -0.192 0.000 0.801 181 E CB -0.095 29.435 29.700 -0.285 0.000 0.750 181 E HN 0.714 nan 8.360 nan 0.000 0.452 182 W N 0.083 121.329 121.300 -0.090 0.000 2.467 182 W HA 0.104 4.764 4.660 -0.000 0.000 0.275 182 W C 2.143 178.625 176.519 -0.062 0.000 1.239 182 W CA 0.703 58.007 57.345 -0.068 0.000 1.266 182 W CB -0.705 28.707 29.460 -0.079 0.000 1.112 182 W HN 0.088 nan 8.180 nan 0.000 0.576 183 A N -0.170 122.719 122.820 0.116 0.000 2.167 183 A HA 0.332 4.651 4.320 -0.000 0.000 0.214 183 A C 1.865 179.484 177.584 0.058 0.000 1.151 183 A CA 1.462 53.526 52.037 0.046 0.000 0.735 183 A CB -0.782 18.184 19.000 -0.056 0.000 0.802 183 A HN 0.517 nan 8.150 nan 0.000 0.467 184 G N -1.979 106.866 108.800 0.075 0.000 2.132 184 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.228 184 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.228 184 G C 0.165 175.135 174.900 0.117 0.000 1.000 184 G CA -0.108 45.047 45.100 0.092 0.000 0.693 184 G HN 0.574 nan 8.290 nan 0.000 0.515 185 C N 1.370 120.751 119.300 0.135 0.000 2.657 185 C HA 0.479 4.939 4.460 -0.000 0.000 0.404 185 C C 1.014 176.165 174.990 0.269 0.000 1.291 185 C CA -0.654 58.497 59.018 0.222 0.000 2.218 185 C CB 0.777 28.690 27.740 0.287 0.000 2.687 185 C HN 0.419 nan 8.230 nan 0.000 0.634 186 K N 2.133 122.671 120.400 0.231 0.000 2.339 186 K HA 0.205 4.525 4.320 -0.000 0.000 0.286 186 K C -0.567 176.162 176.600 0.214 0.000 1.050 186 K CA 0.012 56.411 56.287 0.186 0.000 0.956 186 K CB 0.403 32.970 32.500 0.112 0.000 0.990 186 K HN 0.592 nan 8.250 nan 0.000 0.475 187 F N 3.949 123.894 119.950 -0.008 0.000 2.424 187 F HA 0.139 4.666 4.527 -0.000 0.000 0.356 187 F C 0.493 176.196 175.800 -0.162 0.000 1.110 187 F CA -0.740 57.128 58.000 -0.220 0.000 1.161 187 F CB 0.343 39.228 39.000 -0.191 0.000 1.115 187 F HN 0.403 nan 8.300 nan 0.000 0.507 188 L N 6.191 126.983 121.223 -0.718 0.000 2.872 188 L HA 0.386 4.726 4.340 -0.000 0.000 0.245 188 L C 0.769 177.247 176.870 -0.653 0.000 1.211 188 L CA 0.084 54.616 54.840 -0.515 0.000 1.013 188 L CB -0.750 41.167 42.059 -0.237 0.000 1.326 188 L HN 0.970 nan 8.230 nan 0.000 0.525 189 G N 0.751 108.494 108.800 -1.761 0.000 2.781 189 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.683 189 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.683 189 G C -0.647 173.824 174.900 -0.716 0.000 1.390 189 G CA -0.775 43.544 45.100 -1.301 0.000 0.850 189 G HN 0.261 nan 8.290 nan 0.000 0.557 190 E N 0.470 120.395 120.200 -0.459 0.000 2.231 190 E HA 0.600 4.950 4.350 -0.000 0.000 0.277 190 E C -0.411 175.811 176.600 -0.631 0.000 0.999 190 E CA -0.668 55.580 56.400 -0.253 0.000 0.827 190 E CB 1.029 30.702 29.700 -0.045 0.000 1.101 190 E HN 0.506 nan 8.360 nan 0.000 0.393 191 H N 1.517 120.538 119.070 -0.082 0.000 2.966 191 H HA 0.160 4.716 4.556 -0.000 0.000 0.347 191 H C -1.240 173.987 175.328 -0.168 0.000 1.048 191 H CA -0.834 55.147 56.048 -0.112 0.000 1.295 191 H CB 1.561 31.221 29.762 -0.169 0.000 1.744 191 H HN 0.437 nan 8.280 nan 0.000 0.513 192 D N 2.531 122.933 120.400 0.003 0.000 2.343 192 D HA 0.130 4.770 4.640 -0.000 0.000 0.255 192 D C 0.941 177.226 176.300 -0.025 0.000 1.187 192 D CA 0.299 54.288 54.000 -0.019 0.000 0.875 192 D CB 1.304 42.109 40.800 0.009 0.000 1.136 192 D HN 0.587 nan 8.370 nan 0.000 0.469 193 T N -1.968 112.538 114.554 -0.079 0.000 2.819 193 T HA 0.337 4.687 4.350 -0.000 0.000 0.271 193 T C 1.709 176.437 174.700 0.046 0.000 0.986 193 T CA -0.079 61.989 62.100 -0.053 0.000 0.989 193 T CB 0.545 69.311 68.868 -0.170 0.000 1.396 193 T HN 0.327 nan 8.240 nan 0.000 0.597 194 T N 0.489 115.091 114.554 0.080 0.000 2.565 194 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 194 T C 1.199 175.931 174.700 0.054 0.000 1.082 194 T CA 1.697 63.838 62.100 0.069 0.000 1.173 194 T CB -0.746 68.167 68.868 0.076 0.000 0.864 194 T HN 0.641 nan 8.240 nan 0.000 0.425 195 N N 1.916 120.648 118.700 0.054 0.000 2.291 195 N HA 0.253 4.993 4.740 -0.000 0.000 0.244 195 N C -0.373 175.167 175.510 0.050 0.000 1.216 195 N CA -0.206 52.877 53.050 0.054 0.000 0.879 195 N CB 0.890 39.419 38.487 0.069 0.000 1.167 195 N HN 0.732 nan 8.380 nan 0.000 0.515 196 R N -0.955 119.567 120.500 0.036 0.000 2.739 196 R HA 0.313 4.653 4.340 -0.000 0.000 0.266 196 R C -1.329 174.988 176.300 0.029 0.000 1.044 196 R CA -0.899 55.227 56.100 0.044 0.000 0.885 196 R CB 1.460 31.781 30.300 0.035 0.000 1.260 196 R HN -0.100 nan 8.270 nan 0.000 0.477 197 R N 4.428 124.977 120.500 0.080 0.000 2.215 197 R HA 0.360 4.699 4.340 -0.000 0.000 0.337 197 R C -0.004 176.380 176.300 0.140 0.000 1.010 197 R CA -0.580 55.541 56.100 0.035 0.000 0.871 197 R CB 0.886 31.099 30.300 -0.145 0.000 1.134 197 R HN 0.774 nan 8.270 nan 0.000 0.477 198 M N 2.532 122.168 119.600 0.061 0.000 2.363 198 M HA 0.663 5.143 4.480 -0.000 0.000 0.280 198 M C -0.956 175.439 176.300 0.158 0.000 1.182 198 M CA -0.511 54.852 55.300 0.106 0.000 0.974 198 M CB 1.776 34.405 32.600 0.047 0.000 1.452 198 M HN 0.527 nan 8.290 nan 0.000 0.507 199 A N 2.328 125.283 122.820 0.224 0.000 2.375 199 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 199 A C -1.443 176.314 177.584 0.289 0.000 1.160 199 A CA -0.663 51.558 52.037 0.308 0.000 0.747 199 A CB 0.997 20.283 19.000 0.476 0.000 1.170 199 A HN 0.814 nan 8.150 nan 0.000 0.458 200 L N 2.957 124.213 121.223 0.055 0.000 2.289 200 L HA 0.785 5.125 4.340 -0.000 0.000 0.285 200 L C -1.465 175.296 176.870 -0.181 0.000 1.049 200 L CA -0.083 54.771 54.840 0.023 0.000 0.804 200 L CB 0.442 42.488 42.059 -0.021 0.000 1.195 200 L HN 0.594 nan 8.230 nan 0.000 0.428 201 Y N 3.302 123.671 120.300 0.115 0.000 2.512 201 Y HA 0.776 5.326 4.550 -0.001 0.000 0.348 201 Y C -0.157 175.793 175.900 0.083 0.000 0.990 201 Y CA -0.887 57.303 58.100 0.150 0.000 1.033 201 Y CB 2.143 40.730 38.460 0.210 0.000 1.259 201 Y HN 0.668 nan 8.280 nan 0.000 0.461 202 A N 2.645 125.591 122.820 0.210 0.000 2.340 202 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 202 A C -1.769 175.935 177.584 0.200 0.000 1.195 202 A CA -0.621 51.478 52.037 0.104 0.000 0.769 202 A CB 0.622 19.604 19.000 -0.030 0.000 1.163 202 A HN 0.682 nan 8.150 nan 0.000 0.472 203 L N 3.093 124.481 121.223 0.275 0.000 2.342 203 L HA 0.303 4.643 4.340 -0.000 0.000 0.285 203 L C 0.232 177.270 176.870 0.280 0.000 1.095 203 L CA 0.145 55.173 54.840 0.313 0.000 0.843 203 L CB 0.083 42.424 42.059 0.470 0.000 1.201 203 L HN 0.645 nan 8.230 nan 0.000 0.445 204 E N 3.481 123.788 120.200 0.180 0.000 2.418 204 E HA 0.190 4.539 4.350 -0.000 0.000 0.261 204 E C 0.058 176.655 176.600 -0.004 0.000 1.070 204 E CA 0.192 56.649 56.400 0.094 0.000 0.931 204 E CB 0.575 30.302 29.700 0.045 0.000 0.954 204 E HN 0.730 nan 8.360 nan 0.000 0.439 205 A N 3.710 126.369 122.820 -0.267 0.000 2.366 205 A HA 0.256 4.576 4.320 -0.000 0.000 0.249 205 A C -1.288 176.009 177.584 -0.478 0.000 1.084 205 A CA -0.921 50.562 52.037 -0.923 0.000 0.794 205 A CB -0.295 18.148 19.000 -0.928 0.000 1.034 205 A HN 0.384 nan 8.150 nan 0.000 0.491 206 P HA 0.008 nan 4.420 nan 0.000 0.210 206 P C 0.375 177.581 177.300 -0.157 0.000 1.189 206 P CA 1.637 64.615 63.100 -0.202 0.000 0.920 206 P CB 0.132 31.746 31.700 -0.144 0.000 0.782 207 T N 0.000 114.455 114.554 -0.165 0.000 3.816 207 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 207 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 207 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658