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 1ddu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI 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 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.408 55.300 0.180 0.000 0.988 1 M CB 0.000 32.740 32.600 0.234 0.000 1.302 2 K N 0.850 121.308 120.400 0.096 0.000 2.152 2 K HA -0.167 4.154 4.320 0.002 0.000 0.206 2 K C 1.268 177.879 176.600 0.019 0.000 1.048 2 K CA 2.298 58.610 56.287 0.043 0.000 0.933 2 K CB 0.254 32.766 32.500 0.019 0.000 0.721 2 K HN 0.566 nan 8.250 nan 0.000 0.447 3 Q N -0.936 118.874 119.800 0.016 0.000 2.083 3 Q HA -0.132 4.209 4.340 0.002 0.000 0.198 3 Q C 1.795 177.823 176.000 0.047 0.000 0.969 3 Q CA 1.524 57.308 55.803 -0.032 0.000 0.838 3 Q CB -0.348 28.240 28.738 -0.250 0.000 0.900 3 Q HN 0.378 nan 8.270 nan 0.000 0.436 4 Y N 0.947 121.246 120.300 -0.002 0.000 2.109 4 Y HA -0.150 4.401 4.550 0.002 0.000 0.285 4 Y C 1.645 177.505 175.900 -0.068 0.000 1.131 4 Y CA 1.391 59.464 58.100 -0.045 0.000 1.121 4 Y CB -0.297 38.151 38.460 -0.020 0.000 0.987 4 Y HN 0.011 nan 8.280 nan 0.000 0.495 5 L N -0.067 121.046 121.223 -0.183 0.000 2.127 5 L HA -0.222 4.119 4.340 0.002 0.000 0.211 5 L C 2.283 179.045 176.870 -0.180 0.000 1.089 5 L CA 1.772 56.476 54.840 -0.227 0.000 0.757 5 L CB -0.589 41.422 42.059 -0.080 0.000 0.899 5 L HN 0.279 nan 8.230 nan 0.000 0.434 6 E N 0.014 120.146 120.200 -0.113 0.000 2.150 6 E HA -0.188 4.163 4.350 0.002 0.000 0.193 6 E C 2.278 178.807 176.600 -0.118 0.000 0.985 6 E CA 0.619 56.969 56.400 -0.082 0.000 0.814 6 E CB 0.051 29.731 29.700 -0.033 0.000 0.752 6 E HN 0.355 nan 8.360 nan 0.000 0.466 7 L N 0.346 121.455 121.223 -0.189 0.000 2.027 7 L HA -0.191 4.150 4.340 0.002 0.000 0.206 7 L C 2.174 178.875 176.870 -0.282 0.000 1.074 7 L CA 1.401 56.058 54.840 -0.305 0.000 0.745 7 L CB -0.225 41.602 42.059 -0.386 0.000 0.898 7 L HN 0.327 nan 8.230 nan 0.000 0.433 8 M N -0.908 118.497 119.600 -0.325 0.000 2.108 8 M HA -0.277 4.204 4.480 0.002 0.000 0.261 8 M C 2.152 178.342 176.300 -0.183 0.000 1.066 8 M CA 1.739 56.877 55.300 -0.270 0.000 1.107 8 M CB -0.550 31.854 32.600 -0.328 0.000 1.356 8 M HN 0.244 nan 8.290 nan 0.000 0.406 9 Q N 0.990 120.695 119.800 -0.158 0.000 2.224 9 Q HA -0.133 4.209 4.340 0.002 0.000 0.203 9 Q C 1.827 177.787 176.000 -0.067 0.000 0.970 9 Q CA 1.620 57.365 55.803 -0.095 0.000 0.865 9 Q CB -0.167 28.528 28.738 -0.071 0.000 0.922 9 Q HN 0.427 nan 8.270 nan 0.000 0.445 10 K N -0.750 119.601 120.400 -0.082 0.000 2.155 10 K HA -0.060 4.261 4.320 0.002 0.000 0.203 10 K C 1.749 178.323 176.600 -0.043 0.000 1.052 10 K CA 1.191 57.448 56.287 -0.050 0.000 0.948 10 K CB 0.020 32.491 32.500 -0.049 0.000 0.728 10 K HN 0.240 nan 8.250 nan 0.000 0.448 11 V N -0.332 119.540 119.914 -0.068 0.000 2.788 11 V HA -0.025 4.096 4.120 0.002 0.000 0.251 11 V C 1.734 177.817 176.094 -0.018 0.000 1.068 11 V CA 0.898 63.178 62.300 -0.034 0.000 1.090 11 V CB -0.211 31.589 31.823 -0.037 0.000 0.710 11 V HN 0.225 nan 8.190 nan 0.000 0.467 12 L N 0.288 121.492 121.223 -0.031 0.000 2.156 12 L HA -0.021 4.320 4.340 0.002 0.000 0.208 12 L C 2.344 179.226 176.870 0.020 0.000 1.095 12 L CA 1.707 56.546 54.840 -0.001 0.000 0.770 12 L CB -0.530 41.522 42.059 -0.011 0.000 0.914 12 L HN 0.339 nan 8.230 nan 0.000 0.439 13 D N -0.436 119.969 120.400 0.010 0.000 2.216 13 D HA -0.088 4.553 4.640 0.002 0.000 0.208 13 D C 1.569 177.879 176.300 0.016 0.000 0.960 13 D CA 0.948 54.958 54.000 0.016 0.000 0.861 13 D CB 0.221 41.028 40.800 0.012 0.000 0.985 13 D HN 0.329 nan 8.370 nan 0.000 0.493 14 E N 0.110 120.319 120.200 0.015 0.000 2.498 14 E HA 0.235 4.586 4.350 0.002 0.000 0.203 14 E C 0.734 177.350 176.600 0.026 0.000 1.013 14 E CA -0.313 56.100 56.400 0.022 0.000 0.927 14 E CB 1.150 30.867 29.700 0.028 0.000 1.012 14 E HN 0.013 nan 8.360 nan 0.000 0.482 15 G N 0.404 109.218 108.800 0.023 0.000 2.448 15 G HA2 0.231 4.192 3.960 0.002 0.000 0.285 15 G HA3 0.231 4.192 3.960 0.002 0.000 0.285 15 G C -0.467 174.447 174.900 0.023 0.000 1.176 15 G CA -0.168 44.948 45.100 0.027 0.000 0.852 15 G HN -0.060 nan 8.290 nan 0.000 0.530 16 T N -0.126 114.442 114.554 0.022 0.000 2.895 16 T HA 0.379 4.730 4.350 0.002 0.000 0.283 16 T C 0.033 174.735 174.700 0.004 0.000 1.014 16 T CA -0.431 61.677 62.100 0.013 0.000 1.037 16 T CB 1.224 70.099 68.868 0.012 0.000 1.006 16 T HN 0.502 nan 8.240 nan 0.000 0.468 17 Q N 3.018 122.817 119.800 -0.000 0.000 2.297 17 Q HA 0.317 4.658 4.340 0.002 0.000 0.267 17 Q C -0.278 175.711 176.000 -0.018 0.000 1.006 17 Q CA 0.238 56.036 55.803 -0.008 0.000 0.896 17 Q CB 0.498 29.234 28.738 -0.002 0.000 1.186 17 Q HN 0.506 nan 8.270 nan 0.000 0.392 18 K N 2.060 122.439 120.400 -0.035 0.000 2.312 18 K HA 0.503 4.824 4.320 0.002 0.000 0.236 18 K C -0.797 175.779 176.600 -0.040 0.000 1.079 18 K CA -0.974 55.287 56.287 -0.044 0.000 0.900 18 K CB 1.257 33.717 32.500 -0.068 0.000 1.297 18 K HN 0.608 nan 8.250 nan 0.000 0.498 19 N N 1.329 120.007 118.700 -0.036 0.000 2.312 19 N HA 0.302 5.043 4.740 0.002 0.000 0.296 19 N C -1.580 173.916 175.510 -0.022 0.000 1.193 19 N CA -0.492 52.547 53.050 -0.017 0.000 0.773 19 N CB 1.961 40.446 38.487 -0.004 0.000 1.435 19 N HN 0.637 nan 8.380 nan 0.000 0.484 20 D N -1.641 118.764 120.400 0.008 0.000 2.626 20 D HA 0.192 4.833 4.640 0.002 0.000 0.278 20 D C 0.672 177.007 176.300 0.058 0.000 1.211 20 D CA -0.508 53.506 54.000 0.023 0.000 0.903 20 D CB 1.723 42.534 40.800 0.019 0.000 1.408 20 D HN 0.510 nan 8.370 nan 0.000 0.454 21 R N -0.727 119.817 120.500 0.073 0.000 2.117 21 R HA -0.165 4.176 4.340 0.002 0.000 0.243 21 R C 1.738 178.094 176.300 0.092 0.000 1.143 21 R CA 2.300 58.450 56.100 0.083 0.000 0.968 21 R CB -1.410 28.951 30.300 0.101 0.000 0.863 21 R HN 0.553 nan 8.270 nan 0.000 0.444 22 T N -2.655 111.968 114.554 0.116 0.000 3.113 22 T HA 0.143 4.494 4.350 0.002 0.000 0.263 22 T C 1.502 176.243 174.700 0.068 0.000 1.143 22 T CA 0.560 62.717 62.100 0.096 0.000 1.090 22 T CB -0.084 68.840 68.868 0.093 0.000 0.922 22 T HN 0.610 nan 8.240 nan 0.000 0.521 23 G N 0.432 109.275 108.800 0.072 0.000 2.166 23 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 23 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 23 G C 0.869 175.803 174.900 0.056 0.000 0.986 23 G CA 0.806 45.938 45.100 0.053 0.000 0.683 23 G HN 0.585 nan 8.290 nan 0.000 0.527 24 T N -0.060 114.547 114.554 0.089 0.000 2.942 24 T HA 0.423 4.774 4.350 0.002 0.000 0.265 24 T C 1.586 176.352 174.700 0.110 0.000 1.062 24 T CA 1.647 63.803 62.100 0.093 0.000 1.139 24 T CB -0.038 68.886 68.868 0.093 0.000 0.883 24 T HN 2.184 nan 8.240 nan 0.000 0.468 25 G N 1.467 110.335 108.800 0.114 0.000 2.788 25 G HA2 0.177 4.138 3.960 0.002 0.000 0.686 25 G HA3 0.177 4.138 3.960 0.002 0.000 0.686 25 G C -0.312 174.605 174.900 0.027 0.000 1.147 25 G CA -0.608 44.522 45.100 0.050 0.000 0.755 25 G HN 0.780 nan 8.290 nan 0.000 0.634 26 T N -0.693 113.818 114.554 -0.072 0.000 2.894 26 T HA 0.732 5.083 4.350 0.002 0.000 0.309 26 T C -0.277 174.376 174.700 -0.078 0.000 1.208 26 T CA -1.012 60.989 62.100 -0.165 0.000 1.016 26 T CB 2.049 70.668 68.868 -0.415 0.000 1.192 26 T HN 1.028 nan 8.240 nan 0.000 0.491 27 L N 2.353 123.554 121.223 -0.038 0.000 2.292 27 L HA 0.655 4.996 4.340 0.002 0.000 0.284 27 L C 0.065 176.946 176.870 0.018 0.000 1.065 27 L CA -0.551 54.286 54.840 -0.004 0.000 0.806 27 L CB 1.569 43.637 42.059 0.014 0.000 1.175 27 L HN 0.955 nan 8.230 nan 0.000 0.431 28 S N 5.074 120.790 115.700 0.027 0.000 2.614 28 S HA 0.653 5.124 4.470 0.002 0.000 0.288 28 S C -0.649 173.999 174.600 0.080 0.000 1.137 28 S CA -0.731 57.511 58.200 0.070 0.000 0.992 28 S CB 1.140 64.368 63.200 0.046 0.000 1.026 28 S HN 0.472 nan 8.310 nan 0.000 0.486 29 I N 1.429 122.061 120.570 0.104 0.000 2.822 29 I HA 0.799 4.970 4.170 0.002 0.000 0.312 29 I C -1.109 175.138 176.117 0.217 0.000 1.011 29 I CA -1.064 60.311 61.300 0.125 0.000 1.105 29 I CB 1.309 39.359 38.000 0.085 0.000 1.291 29 I HN 0.561 nan 8.210 nan 0.000 0.474 30 F N 2.643 122.617 119.950 0.040 0.000 2.493 30 F HA 0.748 5.276 4.527 0.002 0.000 0.329 30 F C 0.281 176.103 175.800 0.036 0.000 1.126 30 F CA -0.390 57.631 58.000 0.035 0.000 0.937 30 F CB 1.306 40.321 39.000 0.025 0.000 1.146 30 F HN 0.954 nan 8.300 nan 0.000 0.442 31 G N 5.285 113.785 108.800 -0.500 0.000 3.445 31 G HA2 0.027 3.989 3.960 0.002 0.000 0.680 31 G HA3 0.027 3.989 3.960 0.002 0.000 0.680 31 G C -1.524 173.308 174.900 -0.113 0.000 0.972 31 G CA -0.234 44.589 45.100 -0.462 0.000 0.798 31 G HN 1.236 nan 8.290 nan 0.000 0.461 32 H N 1.647 120.592 119.070 -0.208 0.000 3.079 32 H HA 0.696 5.253 4.556 0.002 0.000 0.356 32 H C -1.079 174.206 175.328 -0.072 0.000 1.221 32 H CA -0.396 55.612 56.048 -0.065 0.000 1.185 32 H CB 2.433 32.243 29.762 0.081 0.000 1.882 32 H HN 0.818 nan 8.280 nan 0.000 0.543 33 Q N 4.574 124.039 119.800 -0.558 0.000 2.309 33 Q HA 0.522 4.863 4.340 0.002 0.000 0.273 33 Q C -1.537 174.305 176.000 -0.263 0.000 1.040 33 Q CA -0.755 54.893 55.803 -0.259 0.000 0.834 33 Q CB 2.367 30.958 28.738 -0.246 0.000 1.345 33 Q HN 0.678 nan 8.270 nan 0.000 0.414 34 M N 1.241 120.814 119.600 -0.044 0.000 2.618 34 M HA 0.685 5.166 4.480 0.002 0.000 0.281 34 M C -1.616 174.558 176.300 -0.211 0.000 1.267 34 M CA -1.059 54.164 55.300 -0.127 0.000 0.845 34 M CB 2.756 35.314 32.600 -0.069 0.000 1.732 34 M HN 0.586 nan 8.290 nan 0.000 0.461 35 R N 1.217 121.487 120.500 -0.383 0.000 2.621 35 R HA 0.720 5.061 4.340 0.002 0.000 0.284 35 R C -2.362 173.643 176.300 -0.493 0.000 0.998 35 R CA -0.396 55.524 56.100 -0.299 0.000 0.895 35 R CB 1.911 32.112 30.300 -0.164 0.000 1.195 35 R HN 0.754 nan 8.270 nan 0.000 0.450 36 F N 2.691 122.643 119.950 0.003 0.000 2.449 36 F HA 0.335 4.863 4.527 0.002 0.000 0.342 36 F C 0.475 176.315 175.800 0.066 0.000 1.127 36 F CA -0.704 57.323 58.000 0.045 0.000 0.975 36 F CB 1.648 40.701 39.000 0.088 0.000 1.146 36 F HN 0.420 nan 8.300 nan 0.000 0.444 37 N N 4.650 123.443 118.700 0.154 0.000 2.411 37 N HA 0.176 4.917 4.740 0.002 0.000 0.259 37 N C 0.634 176.239 175.510 0.157 0.000 1.103 37 N CA -0.274 52.854 53.050 0.130 0.000 0.954 37 N CB 0.797 39.330 38.487 0.076 0.000 1.085 37 N HN 0.759 nan 8.380 nan 0.000 0.485 38 L N 2.693 124.010 121.223 0.157 0.000 2.551 38 L HA -0.068 4.273 4.340 0.002 0.000 0.228 38 L C 2.295 179.248 176.870 0.139 0.000 1.153 38 L CA 0.314 55.249 54.840 0.157 0.000 0.851 38 L CB -0.201 41.927 42.059 0.115 0.000 0.959 38 L HN 0.625 nan 8.230 nan 0.000 0.451 39 Q N 0.059 119.921 119.800 0.103 0.000 2.224 39 Q HA -0.158 4.184 4.340 0.002 0.000 0.203 39 Q C 1.233 177.293 176.000 0.099 0.000 0.970 39 Q CA 1.095 56.953 55.803 0.091 0.000 0.865 39 Q CB -0.057 28.722 28.738 0.068 0.000 0.922 39 Q HN 0.536 nan 8.270 nan 0.000 0.445 40 D N -0.030 120.432 120.400 0.103 0.000 2.312 40 D HA 0.086 4.727 4.640 0.002 0.000 0.211 40 D C 0.831 177.198 176.300 0.112 0.000 0.964 40 D CA 0.950 55.008 54.000 0.098 0.000 0.877 40 D CB 0.441 41.296 40.800 0.091 0.000 0.924 40 D HN 0.275 nan 8.370 nan 0.000 0.515 41 G N -0.233 108.652 108.800 0.142 0.000 2.333 41 G HA2 0.052 4.013 3.960 0.002 0.000 0.330 41 G HA3 0.052 4.013 3.960 0.002 0.000 0.330 41 G C -1.602 173.405 174.900 0.178 0.000 1.465 41 G CA -1.140 44.053 45.100 0.155 0.000 0.996 41 G HN -0.013 nan 8.290 nan 0.000 0.655 42 F N 3.256 123.215 119.950 0.015 0.000 2.472 42 F HA 0.544 5.072 4.527 0.002 0.000 0.364 42 F C -1.341 174.413 175.800 -0.077 0.000 1.090 42 F CA -2.401 55.568 58.000 -0.051 0.000 1.188 42 F CB 1.366 40.267 39.000 -0.165 0.000 1.105 42 F HN 0.178 nan 8.300 nan 0.000 0.536 43 P HA 0.088 nan 4.420 nan 0.000 0.244 43 P C -0.999 175.909 177.300 -0.654 0.000 1.769 43 P CA 0.022 62.782 63.100 -0.567 0.000 1.102 43 P CB 0.320 31.631 31.700 -0.647 0.000 1.937 44 L N 4.909 125.888 121.223 -0.405 0.000 2.325 44 L HA 0.277 4.618 4.340 0.002 0.000 0.281 44 L C 0.065 176.855 176.870 -0.132 0.000 1.004 44 L CA -1.083 53.558 54.840 -0.332 0.000 0.823 44 L CB 1.874 43.726 42.059 -0.344 0.000 1.236 44 L HN 0.048 nan 8.230 nan 0.000 0.415 45 V N 2.290 122.110 119.914 -0.157 0.000 2.617 45 V HA 0.176 4.297 4.120 0.002 0.000 0.304 45 V C 1.119 177.306 176.094 0.155 0.000 1.040 45 V CA 0.750 63.017 62.300 -0.056 0.000 1.149 45 V CB 0.254 31.952 31.823 -0.208 0.000 0.914 45 V HN 1.012 nan 8.190 nan 0.000 0.487 46 T N -0.120 114.539 114.554 0.176 0.000 3.044 46 T HA -0.010 4.342 4.350 0.002 0.000 0.250 46 T C 1.243 176.079 174.700 0.227 0.000 1.081 46 T CA 0.632 62.860 62.100 0.214 0.000 1.040 46 T CB -0.381 68.601 68.868 0.190 0.000 0.962 46 T HN 1.081 nan 8.240 nan 0.000 0.506 47 T N 0.117 114.760 114.554 0.149 0.000 3.272 47 T HA 0.306 4.657 4.350 0.002 0.000 0.250 47 T C 0.162 174.873 174.700 0.019 0.000 1.082 47 T CA -0.539 61.573 62.100 0.020 0.000 0.968 47 T CB -0.686 68.125 68.868 -0.094 0.000 1.015 47 T HN 0.805 nan 8.240 nan 0.000 0.563 48 K N -0.279 120.166 120.400 0.075 0.000 2.598 48 K HA 0.384 4.705 4.320 0.002 0.000 0.271 48 K C -1.373 175.276 176.600 0.082 0.000 0.947 48 K CA -1.127 55.200 56.287 0.065 0.000 0.854 48 K CB 1.384 33.892 32.500 0.014 0.000 1.401 48 K HN 0.014 nan 8.250 nan 0.000 0.415 49 R N 2.281 122.831 120.500 0.083 0.000 2.347 49 R HA 0.306 4.647 4.340 0.002 0.000 0.304 49 R C -1.141 175.250 176.300 0.153 0.000 1.072 49 R CA -0.271 55.901 56.100 0.121 0.000 0.980 49 R CB 0.476 30.820 30.300 0.073 0.000 0.986 49 R HN 0.678 nan 8.270 nan 0.000 0.448 50 C N 3.163 122.605 119.300 0.235 0.000 2.391 50 C HA 0.294 4.755 4.460 0.002 0.000 0.339 50 C C -0.319 174.800 174.990 0.215 0.000 1.205 50 C CA -0.641 58.483 59.018 0.176 0.000 1.937 50 C CB 0.926 28.699 27.740 0.055 0.000 2.341 50 C HN 0.816 nan 8.230 nan 0.000 0.516 51 H N 3.019 122.137 119.070 0.080 0.000 2.746 51 H HA 0.304 4.861 4.556 0.002 0.000 0.269 51 H C 0.943 176.241 175.328 -0.049 0.000 1.248 51 H CA -0.609 55.479 56.048 0.067 0.000 1.258 51 H CB 0.138 29.981 29.762 0.135 0.000 1.441 51 H HN 0.483 nan 8.280 nan 0.000 0.508 52 L N 3.309 124.430 121.223 -0.170 0.000 2.081 52 L HA -0.189 4.152 4.340 0.002 0.000 0.212 52 L C 2.533 179.246 176.870 -0.262 0.000 1.080 52 L CA 1.444 56.121 54.840 -0.270 0.000 0.754 52 L CB -0.804 41.113 42.059 -0.237 0.000 0.893 52 L HN 0.661 nan 8.230 nan 0.000 0.433 53 R N -0.483 119.862 120.500 -0.259 0.000 2.133 53 R HA -0.182 4.159 4.340 0.002 0.000 0.247 53 R C 2.299 178.502 176.300 -0.162 0.000 1.151 53 R CA 1.894 57.914 56.100 -0.134 0.000 0.971 53 R CB 0.096 30.188 30.300 -0.347 0.000 0.866 53 R HN 0.286 nan 8.270 nan 0.000 0.447 54 S N 0.073 115.609 115.700 -0.273 0.000 2.414 54 S HA 0.025 4.496 4.470 0.002 0.000 0.227 54 S C 1.787 176.351 174.600 -0.060 0.000 1.022 54 S CA 0.684 58.889 58.200 0.008 0.000 0.958 54 S CB 0.056 63.474 63.200 0.364 0.000 0.797 54 S HN 0.283 nan 8.310 nan 0.000 0.493 55 I N 1.112 121.449 120.570 -0.389 0.000 2.353 55 I HA -0.085 4.086 4.170 0.002 0.000 0.248 55 I C 1.822 177.756 176.117 -0.305 0.000 1.119 55 I CA 1.013 62.006 61.300 -0.512 0.000 1.417 55 I CB -0.243 37.315 38.000 -0.738 0.000 1.078 55 I HN 0.252 nan 8.210 nan 0.000 0.421 56 I N -0.257 120.156 120.570 -0.263 0.000 2.333 56 I HA -0.223 3.948 4.170 0.002 0.000 0.246 56 I C 2.548 178.583 176.117 -0.137 0.000 1.106 56 I CA 1.027 62.162 61.300 -0.274 0.000 1.411 56 I CB -0.658 37.172 38.000 -0.284 0.000 1.082 56 I HN 0.267 nan 8.210 nan 0.000 0.420 57 H N 0.710 119.830 119.070 0.084 0.000 2.423 57 H HA -0.138 4.419 4.556 0.002 0.000 0.297 57 H C 2.055 177.470 175.328 0.144 0.000 1.075 57 H CA 1.301 57.442 56.048 0.155 0.000 1.342 57 H CB -0.037 29.723 29.762 -0.004 0.000 1.395 57 H HN 0.420 nan 8.280 nan 0.000 0.530 58 E N 0.537 120.792 120.200 0.091 0.000 2.051 58 E HA -0.128 4.223 4.350 0.002 0.000 0.192 58 E C 2.303 178.668 176.600 -0.391 0.000 0.991 58 E CA 0.293 56.654 56.400 -0.065 0.000 0.799 58 E CB 0.031 29.702 29.700 -0.048 0.000 0.748 58 E HN 0.225 nan 8.360 nan 0.000 0.449 59 L N 0.824 121.878 121.223 -0.283 0.000 2.046 59 L HA -0.188 4.153 4.340 0.002 0.000 0.208 59 L C 2.287 179.195 176.870 0.063 0.000 1.077 59 L CA 1.173 55.930 54.840 -0.138 0.000 0.747 59 L CB -0.429 41.562 42.059 -0.114 0.000 0.896 59 L HN 0.270 nan 8.230 nan 0.000 0.432 60 L N -1.258 120.032 121.223 0.112 0.000 2.083 60 L HA -0.218 4.123 4.340 0.002 0.000 0.209 60 L C 2.182 179.144 176.870 0.153 0.000 1.083 60 L CA 1.705 56.665 54.840 0.200 0.000 0.752 60 L CB -1.170 41.066 42.059 0.295 0.000 0.899 60 L HN 0.450 nan 8.230 nan 0.000 0.433 61 W N -0.432 120.800 121.300 -0.113 0.000 2.381 61 W HA -0.228 4.433 4.660 0.000 0.000 0.301 61 W C 2.288 178.809 176.519 0.003 0.000 1.205 61 W CA 1.183 58.403 57.345 -0.208 0.000 1.285 61 W CB -0.407 29.008 29.460 -0.075 0.000 1.133 61 W HN 0.084 nan 8.180 nan 0.000 0.521 62 F N 0.405 120.349 119.950 -0.010 0.000 2.171 62 F HA -0.152 4.376 4.527 0.001 0.000 0.300 62 F C 2.223 178.006 175.800 -0.028 0.000 1.090 62 F CA 1.208 59.037 58.000 -0.285 0.000 1.293 62 F CB -1.505 37.267 39.000 -0.380 0.000 1.013 62 F HN -0.113 nan 8.300 nan 0.000 0.486 63 L N -0.787 120.672 121.223 0.393 0.000 2.313 63 L HA -0.096 4.245 4.340 0.002 0.000 0.214 63 L C 2.219 179.327 176.870 0.397 0.000 1.119 63 L CA 0.531 55.676 54.840 0.508 0.000 0.809 63 L CB -0.471 41.879 42.059 0.485 0.000 0.933 63 L HN 0.058 nan 8.230 nan 0.000 0.449 64 Q N -0.069 119.836 119.800 0.176 0.000 2.378 64 Q HA 0.027 4.368 4.340 0.002 0.000 0.205 64 Q C 1.701 177.670 176.000 -0.052 0.000 0.954 64 Q CA 0.964 56.791 55.803 0.039 0.000 0.901 64 Q CB 0.402 29.117 28.738 -0.039 0.000 0.981 64 Q HN 0.572 nan 8.270 nan 0.000 0.483 65 G N 1.200 109.958 108.800 -0.070 0.000 2.176 65 G HA2 -0.235 3.727 3.960 0.002 0.000 0.232 65 G HA3 -0.235 3.727 3.960 0.002 0.000 0.232 65 G C -0.102 174.662 174.900 -0.227 0.000 0.986 65 G CA 0.187 45.215 45.100 -0.120 0.000 0.643 65 G HN 0.391 nan 8.290 nan 0.000 0.522 66 D N 0.802 121.016 120.400 -0.309 0.000 2.345 66 D HA 0.557 5.198 4.640 0.002 0.000 0.247 66 D C 1.516 177.407 176.300 -0.682 0.000 1.108 66 D CA 0.928 54.728 54.000 -0.333 0.000 0.894 66 D CB 0.969 41.691 40.800 -0.131 0.000 1.203 66 D HN 0.369 nan 8.370 nan 0.000 0.430 67 T N -0.029 114.334 114.554 -0.319 0.000 3.275 67 T HA 0.198 4.549 4.350 0.002 0.000 0.298 67 T C 0.213 174.990 174.700 0.130 0.000 0.988 67 T CA -0.770 61.166 62.100 -0.273 0.000 0.936 67 T CB -0.255 68.456 68.868 -0.262 0.000 1.159 67 T HN 0.269 nan 8.240 nan 0.000 0.519 68 N N 1.793 120.678 118.700 0.308 0.000 2.321 68 N HA 0.338 5.079 4.740 0.002 0.000 0.299 68 N C 0.914 176.631 175.510 0.345 0.000 1.048 68 N CA -0.681 52.527 53.050 0.262 0.000 0.836 68 N CB 1.979 40.561 38.487 0.159 0.000 1.269 68 N HN 0.410 nan 8.380 nan 0.000 0.486 69 I N 0.702 121.342 120.570 0.116 0.000 3.550 69 I HA 0.121 4.292 4.170 0.002 0.000 0.295 69 I C 1.614 177.550 176.117 -0.301 0.000 1.291 69 I CA 0.151 61.343 61.300 -0.181 0.000 1.298 69 I CB -0.158 37.666 38.000 -0.293 0.000 1.026 69 I HN 0.355 nan 8.210 nan 0.000 0.491 70 A N 1.717 124.508 122.820 -0.049 0.000 1.883 70 A HA -0.266 4.055 4.320 0.002 0.000 0.217 70 A C 2.285 179.882 177.584 0.021 0.000 1.186 70 A CA 1.869 53.917 52.037 0.019 0.000 0.624 70 A CB -1.108 17.950 19.000 0.096 0.000 0.822 70 A HN 0.648 nan 8.150 nan 0.000 0.444 71 Y N 0.658 120.931 120.300 -0.044 0.000 2.114 71 Y HA -0.227 4.324 4.550 0.001 0.000 0.282 71 Y C 1.964 177.740 175.900 -0.207 0.000 1.165 71 Y CA 2.076 60.138 58.100 -0.065 0.000 1.148 71 Y CB -0.404 38.088 38.460 0.054 0.000 0.972 71 Y HN 0.223 nan 8.280 nan 0.000 0.504 72 L N -0.979 120.022 121.223 -0.371 0.000 2.131 72 L HA -0.246 4.095 4.340 0.002 0.000 0.210 72 L C 2.452 179.142 176.870 -0.299 0.000 1.092 72 L CA 1.197 55.755 54.840 -0.471 0.000 0.759 72 L CB -0.734 41.008 42.059 -0.527 0.000 0.903 72 L HN 0.305 nan 8.230 nan 0.000 0.435 73 H N 0.224 119.161 119.070 -0.221 0.000 2.326 73 H HA -0.122 4.435 4.556 0.001 0.000 0.301 73 H C 2.122 177.325 175.328 -0.207 0.000 1.081 73 H CA 1.092 57.041 56.048 -0.164 0.000 1.334 73 H CB -0.175 29.532 29.762 -0.091 0.000 1.385 73 H HN 0.362 nan 8.280 nan 0.000 0.504 74 E N 0.239 120.376 120.200 -0.106 0.000 2.233 74 E HA -0.197 4.154 4.350 0.002 0.000 0.199 74 E C 0.687 177.109 176.600 -0.297 0.000 1.004 74 E CA 1.317 57.607 56.400 -0.184 0.000 0.819 74 E CB -0.152 29.422 29.700 -0.210 0.000 0.738 74 E HN 0.517 nan 8.360 nan 0.000 0.478 75 N N 0.049 118.478 118.700 -0.450 0.000 2.234 75 N HA 0.104 4.846 4.740 0.002 0.000 0.227 75 N C -0.853 174.450 175.510 -0.345 0.000 1.151 75 N CA -0.131 52.589 53.050 -0.550 0.000 0.865 75 N CB 0.632 38.421 38.487 -1.164 0.000 1.066 75 N HN 0.037 nan 8.380 nan 0.000 0.515 76 N N 0.086 118.671 118.700 -0.192 0.000 2.754 76 N HA -0.147 4.594 4.740 0.002 0.000 0.248 76 N C -1.217 174.279 175.510 -0.024 0.000 1.093 76 N CA 0.467 53.467 53.050 -0.083 0.000 0.699 76 N CB -1.017 37.433 38.487 -0.063 0.000 1.016 76 N HN 0.007 nan 8.380 nan 0.000 0.552 77 V N 0.897 120.786 119.914 -0.041 0.000 2.459 77 V HA 0.396 4.517 4.120 0.002 0.000 0.295 77 V C 1.243 177.379 176.094 0.071 0.000 1.029 77 V CA 0.022 62.335 62.300 0.021 0.000 0.874 77 V CB 1.799 33.601 31.823 -0.034 0.000 0.985 77 V HN 0.384 nan 8.190 nan 0.000 0.438 78 T N 0.198 114.811 114.554 0.098 0.000 3.200 78 T HA 0.178 4.529 4.350 0.002 0.000 0.284 78 T C 1.288 176.049 174.700 0.102 0.000 1.009 78 T CA 0.237 62.411 62.100 0.123 0.000 0.907 78 T CB -0.273 68.648 68.868 0.089 0.000 1.120 78 T HN 0.600 nan 8.240 nan 0.000 0.534 79 I N -3.285 117.328 120.570 0.073 0.000 2.614 79 I HA 0.206 4.377 4.170 0.002 0.000 0.258 79 I C 1.505 177.625 176.117 0.004 0.000 1.189 79 I CA 0.746 62.032 61.300 -0.023 0.000 1.462 79 I CB -0.343 37.578 38.000 -0.132 0.000 1.092 79 I HN 0.217 nan 8.210 nan 0.000 0.442 80 W N 1.302 122.731 121.300 0.216 0.000 3.103 80 W HA 0.167 4.828 4.660 0.001 0.000 0.325 80 W C 1.620 178.345 176.519 0.344 0.000 1.170 80 W CA -0.383 57.194 57.345 0.387 0.000 1.712 80 W CB 0.257 29.863 29.460 0.243 0.000 1.068 80 W HN 0.041 nan 8.180 nan 0.000 0.592 81 D N 0.933 121.534 120.400 0.336 0.000 2.149 81 D HA -0.243 4.398 4.640 0.002 0.000 0.194 81 D C 1.563 177.896 176.300 0.055 0.000 1.001 81 D CA 1.655 55.771 54.000 0.192 0.000 0.849 81 D CB -0.250 40.637 40.800 0.145 0.000 0.939 81 D HN 0.133 nan 8.370 nan 0.000 0.449 82 E N -0.738 119.339 120.200 -0.206 0.000 2.160 82 E HA -0.138 4.213 4.350 0.002 0.000 0.195 82 E C 1.590 177.846 176.600 -0.573 0.000 0.991 82 E CA 0.782 56.829 56.400 -0.588 0.000 0.810 82 E CB -0.096 28.862 29.700 -1.236 0.000 0.742 82 E HN 0.501 nan 8.360 nan 0.000 0.466 83 W N -0.139 121.293 121.300 0.218 0.000 3.114 83 W HA 0.427 5.088 4.660 0.002 0.000 0.279 83 W C 0.367 177.004 176.519 0.196 0.000 1.277 83 W CA -0.072 57.417 57.345 0.239 0.000 1.630 83 W CB -0.113 29.583 29.460 0.392 0.000 1.087 83 W HN -0.078 nan 8.180 nan 0.000 0.637 84 A N 2.352 125.357 122.820 0.309 0.000 2.331 84 A HA 0.264 4.585 4.320 0.002 0.000 0.283 84 A C 0.376 178.037 177.584 0.129 0.000 1.142 84 A CA -0.305 51.860 52.037 0.214 0.000 0.812 84 A CB 0.307 19.425 19.000 0.197 0.000 1.074 84 A HN 0.155 nan 8.150 nan 0.000 0.497 85 D N 1.773 122.236 120.400 0.105 0.000 2.274 85 D HA 0.049 4.690 4.640 0.002 0.000 0.256 85 D C 0.626 176.964 176.300 0.063 0.000 1.274 85 D CA 0.198 54.241 54.000 0.073 0.000 0.998 85 D CB 0.024 40.859 40.800 0.060 0.000 1.139 85 D HN 0.457 nan 8.370 nan 0.000 0.540 86 E N -1.055 119.174 120.200 0.048 0.000 2.160 86 E HA -0.132 4.219 4.350 0.002 0.000 0.195 86 E C 1.035 177.664 176.600 0.049 0.000 0.991 86 E CA 1.394 57.819 56.400 0.042 0.000 0.810 86 E CB -0.518 29.201 29.700 0.031 0.000 0.742 86 E HN 0.532 nan 8.360 nan 0.000 0.466 87 N N -0.873 117.857 118.700 0.050 0.000 2.268 87 N HA 0.198 4.939 4.740 0.002 0.000 0.204 87 N C 0.639 176.189 175.510 0.066 0.000 1.124 87 N CA 0.263 53.344 53.050 0.053 0.000 0.838 87 N CB 1.077 39.589 38.487 0.042 0.000 0.994 87 N HN 0.245 nan 8.380 nan 0.000 0.489 88 G N 0.677 109.524 108.800 0.078 0.000 2.234 88 G HA2 -0.255 3.706 3.960 0.002 0.000 0.260 88 G HA3 -0.255 3.706 3.960 0.002 0.000 0.260 88 G C -0.349 174.607 174.900 0.092 0.000 0.987 88 G CA -0.120 45.030 45.100 0.084 0.000 0.625 88 G HN 0.320 nan 8.290 nan 0.000 0.532 89 D N 0.101 120.549 120.400 0.080 0.000 2.382 89 D HA 0.417 5.059 4.640 0.002 0.000 0.245 89 D C 1.368 177.714 176.300 0.076 0.000 1.120 89 D CA 0.035 54.077 54.000 0.069 0.000 0.890 89 D CB 1.245 42.068 40.800 0.039 0.000 1.201 89 D HN 0.212 nan 8.370 nan 0.000 0.433 90 L N 1.302 122.555 121.223 0.051 0.000 2.766 90 L HA 0.227 4.568 4.340 0.002 0.000 0.242 90 L C 1.269 178.110 176.870 -0.048 0.000 1.136 90 L CA -0.041 54.814 54.840 0.025 0.000 0.933 90 L CB 0.045 42.089 42.059 -0.026 0.000 1.241 90 L HN 0.633 nan 8.230 nan 0.000 0.522 91 G N 1.131 109.897 108.800 -0.057 0.000 2.782 91 G HA2 -0.213 3.748 3.960 0.002 0.000 0.228 91 G HA3 -0.213 3.748 3.960 0.002 0.000 0.228 91 G C -2.545 172.259 174.900 -0.160 0.000 1.372 91 G CA -0.854 44.190 45.100 -0.093 0.000 0.862 91 G HN 0.035 nan 8.290 nan 0.000 0.547 92 P HA 0.292 nan 4.420 nan 0.000 0.238 92 P C 0.979 178.093 177.300 -0.310 0.000 1.714 92 P CA 0.338 63.303 63.100 -0.223 0.000 0.908 92 P CB -0.359 31.215 31.700 -0.209 0.000 1.893 93 V N -2.868 116.821 119.914 -0.376 0.000 3.781 93 V HA 0.073 4.194 4.120 0.002 0.000 0.271 93 V C 1.416 177.141 176.094 -0.615 0.000 0.951 93 V CA -0.148 61.815 62.300 -0.562 0.000 0.896 93 V CB -0.908 30.538 31.823 -0.627 0.000 1.224 93 V HN 0.073 nan 8.190 nan 0.000 0.403 94 Y N 1.265 121.217 120.300 -0.580 0.000 2.073 94 Y HA -0.225 4.327 4.550 0.002 0.000 0.270 94 Y C 2.761 177.985 175.900 -1.127 0.000 1.226 94 Y CA 2.572 60.106 58.100 -0.944 0.000 1.117 94 Y CB -1.713 35.842 38.460 -1.508 0.000 0.939 94 Y HN 0.733 nan 8.280 nan 0.000 0.504 95 G N -0.593 107.762 108.800 -0.742 0.000 2.440 95 G HA2 -0.343 3.618 3.960 0.002 0.000 0.218 95 G HA3 -0.343 3.618 3.960 0.002 0.000 0.218 95 G C 1.629 176.372 174.900 -0.260 0.000 1.154 95 G CA 1.442 46.229 45.100 -0.522 0.000 0.767 95 G HN 0.364 nan 8.290 nan 0.000 0.552 96 K N 0.106 120.353 120.400 -0.255 0.000 2.001 96 K HA -0.032 4.289 4.320 0.002 0.000 0.208 96 K C 2.563 179.168 176.600 0.009 0.000 1.048 96 K CA 1.234 57.449 56.287 -0.120 0.000 0.932 96 K CB -0.353 32.051 32.500 -0.161 0.000 0.715 96 K HN 0.137 nan 8.250 nan 0.000 0.437 97 Q N -0.326 119.472 119.800 -0.002 0.000 2.135 97 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 97 Q C 1.942 178.230 176.000 0.480 0.000 0.981 97 Q CA 1.427 57.361 55.803 0.219 0.000 0.856 97 Q CB -0.510 28.340 28.738 0.187 0.000 0.902 97 Q HN 0.460 nan 8.270 nan 0.000 0.425 98 W N 0.778 122.161 121.300 0.137 0.000 2.388 98 W HA -0.047 4.615 4.660 0.003 0.000 0.294 98 W C 1.978 178.579 176.519 0.137 0.000 1.212 98 W CA 0.591 58.025 57.345 0.149 0.000 1.271 98 W CB -0.285 29.275 29.460 0.166 0.000 1.126 98 W HN 0.128 nan 8.180 nan 0.000 0.535 99 R N -0.813 119.886 120.500 0.331 0.000 2.282 99 R HA 0.353 4.694 4.340 0.002 0.000 0.195 99 R C 0.268 176.655 176.300 0.144 0.000 0.909 99 R CA 0.760 56.976 56.100 0.195 0.000 1.039 99 R CB -0.133 30.218 30.300 0.086 0.000 1.015 99 R HN -0.016 nan 8.270 nan 0.000 0.513 100 A N 0.454 123.389 122.820 0.191 0.000 3.277 100 A HA 0.125 4.446 4.320 0.002 0.000 0.281 100 A C -1.400 176.396 177.584 0.354 0.000 1.179 100 A CA -0.695 51.487 52.037 0.242 0.000 0.879 100 A CB -0.119 18.947 19.000 0.111 0.000 1.374 100 A HN 0.291 nan 8.150 nan 0.000 0.590 101 W N 4.831 126.203 121.300 0.120 0.000 2.446 101 W HA 0.324 4.986 4.660 0.003 0.000 0.316 101 W C -2.718 173.782 176.519 -0.033 0.000 1.376 101 W CA -2.004 55.372 57.345 0.052 0.000 1.300 101 W CB 0.760 30.242 29.460 0.037 0.000 1.351 101 W HN 0.395 nan 8.180 nan 0.000 0.530 102 P HA -0.029 nan 4.420 nan 0.000 0.267 102 P C 0.187 177.456 177.300 -0.052 0.000 1.205 102 P CA 0.531 63.447 63.100 -0.308 0.000 0.765 102 P CB 1.032 32.560 31.700 -0.287 0.000 0.828 103 T N 0.821 115.323 114.554 -0.087 0.000 2.897 103 T HA 0.398 4.749 4.350 0.002 0.000 0.278 103 T C -1.596 173.094 174.700 -0.016 0.000 0.981 103 T CA -1.748 60.373 62.100 0.036 0.000 0.973 103 T CB 0.176 69.060 68.868 0.027 0.000 1.092 103 T HN 0.111 nan 8.240 nan 0.000 0.543 104 P HA 0.023 nan 4.420 nan 0.000 0.217 104 P C 0.221 177.514 177.300 -0.011 0.000 1.150 104 P CA 1.054 64.152 63.100 -0.004 0.000 0.832 104 P CB -0.213 31.494 31.700 0.012 0.000 0.787 105 D N -1.858 118.539 120.400 -0.006 0.000 3.134 105 D HA 0.321 4.962 4.640 0.002 0.000 0.248 105 D C 1.092 177.387 176.300 -0.008 0.000 1.273 105 D CA -0.185 53.812 54.000 -0.004 0.000 0.904 105 D CB -0.952 39.850 40.800 0.003 0.000 1.089 105 D HN 0.093 nan 8.370 nan 0.000 0.478 106 G N 0.560 109.344 108.800 -0.026 0.000 2.205 106 G HA2 -0.423 3.538 3.960 0.002 0.000 0.269 106 G HA3 -0.423 3.538 3.960 0.002 0.000 0.269 106 G C 0.624 175.522 174.900 -0.003 0.000 0.977 106 G CA 0.321 45.412 45.100 -0.016 0.000 0.652 106 G HN 0.502 nan 8.290 nan 0.000 0.539 107 R N -0.312 120.173 120.500 -0.025 0.000 2.652 107 R HA 0.628 4.970 4.340 0.002 0.000 0.271 107 R C 0.058 176.298 176.300 -0.100 0.000 1.129 107 R CA -0.273 55.839 56.100 0.020 0.000 1.200 107 R CB 0.410 30.725 30.300 0.025 0.000 1.146 107 R HN 0.437 nan 8.270 nan 0.000 0.581 108 H N 0.341 119.447 119.070 0.060 0.000 2.877 108 H HA 0.319 4.876 4.556 0.001 0.000 0.347 108 H C -0.816 174.555 175.328 0.073 0.000 1.042 108 H CA -0.537 55.561 56.048 0.083 0.000 1.276 108 H CB 1.525 31.321 29.762 0.056 0.000 1.681 108 H HN 0.299 nan 8.280 nan 0.000 0.521 109 I N 2.500 123.181 120.570 0.185 0.000 2.377 109 I HA 0.028 4.199 4.170 0.002 0.000 0.293 109 I C 0.052 176.242 176.117 0.121 0.000 0.987 109 I CA -0.453 60.906 61.300 0.100 0.000 1.185 109 I CB 1.408 39.409 38.000 0.002 0.000 1.341 109 I HN 0.445 nan 8.210 nan 0.000 0.455 110 D N 5.827 126.281 120.400 0.089 0.000 2.412 110 D HA 0.167 4.808 4.640 0.002 0.000 0.224 110 D C 0.475 176.827 176.300 0.087 0.000 1.093 110 D CA -0.152 53.913 54.000 0.109 0.000 0.850 110 D CB 1.234 42.088 40.800 0.091 0.000 1.046 110 D HN 0.476 nan 8.370 nan 0.000 0.507 111 Q N 2.880 122.736 119.800 0.093 0.000 2.435 111 Q HA 0.000 4.341 4.340 0.002 0.000 0.207 111 Q C 1.243 177.257 176.000 0.024 0.000 0.956 111 Q CA 0.393 56.199 55.803 0.006 0.000 0.917 111 Q CB 0.741 29.447 28.738 -0.054 0.000 0.997 111 Q HN 0.595 nan 8.270 nan 0.000 0.497 112 I N 0.344 121.003 120.570 0.148 0.000 2.385 112 I HA -0.135 4.036 4.170 0.002 0.000 0.244 112 I C 2.520 178.733 176.117 0.160 0.000 1.089 112 I CA 1.519 62.924 61.300 0.174 0.000 1.410 112 I CB -1.471 36.755 38.000 0.376 0.000 1.117 112 I HN 0.211 nan 8.210 nan 0.000 0.429 113 T N -1.914 112.793 114.554 0.255 0.000 2.915 113 T HA -0.111 4.240 4.350 0.002 0.000 0.269 113 T C 1.810 176.555 174.700 0.074 0.000 1.071 113 T CA 1.635 63.846 62.100 0.186 0.000 1.132 113 T CB -0.848 68.163 68.868 0.238 0.000 0.878 113 T HN 0.162 nan 8.240 nan 0.000 0.479 114 T N 1.639 116.223 114.554 0.050 0.000 2.737 114 T HA -0.019 4.332 4.350 0.002 0.000 0.265 114 T C 2.067 176.754 174.700 -0.022 0.000 1.038 114 T CA 1.065 63.167 62.100 0.004 0.000 1.144 114 T CB -0.643 68.214 68.868 -0.018 0.000 0.866 114 T HN 0.211 nan 8.240 nan 0.000 0.434 115 V N 1.318 121.213 119.914 -0.032 0.000 2.490 115 V HA -0.077 4.044 4.120 0.002 0.000 0.250 115 V C 2.296 178.325 176.094 -0.107 0.000 1.061 115 V CA 1.352 63.618 62.300 -0.056 0.000 1.064 115 V CB -0.468 31.341 31.823 -0.023 0.000 0.670 115 V HN 0.457 nan 8.190 nan 0.000 0.461 116 L N -0.589 120.581 121.223 -0.088 0.000 2.179 116 L HA -0.094 4.247 4.340 0.002 0.000 0.208 116 L C 2.056 178.888 176.870 -0.064 0.000 1.096 116 L CA 1.529 56.308 54.840 -0.101 0.000 0.779 116 L CB -0.550 41.461 42.059 -0.079 0.000 0.922 116 L HN 0.431 nan 8.230 nan 0.000 0.443 117 N N -0.751 117.928 118.700 -0.035 0.000 2.331 117 N HA -0.149 4.592 4.740 0.002 0.000 0.180 117 N C 1.775 177.264 175.510 -0.034 0.000 1.019 117 N CA 0.541 53.576 53.050 -0.026 0.000 0.881 117 N CB 0.098 38.579 38.487 -0.010 0.000 0.972 117 N HN 0.378 nan 8.380 nan 0.000 0.435 118 Q N 0.685 120.461 119.800 -0.040 0.000 2.049 118 Q HA -0.015 4.327 4.340 0.002 0.000 0.198 118 Q C 2.036 178.006 176.000 -0.050 0.000 0.971 118 Q CA 0.870 56.650 55.803 -0.038 0.000 0.833 118 Q CB -0.030 28.689 28.738 -0.031 0.000 0.896 118 Q HN 0.385 nan 8.270 nan 0.000 0.434 119 L N 0.860 122.037 121.223 -0.078 0.000 2.079 119 L HA -0.231 4.111 4.340 0.002 0.000 0.210 119 L C 2.469 179.296 176.870 -0.071 0.000 1.081 119 L CA 1.244 56.029 54.840 -0.092 0.000 0.752 119 L CB -0.437 41.529 42.059 -0.155 0.000 0.896 119 L HN 0.177 nan 8.230 nan 0.000 0.433 120 K N 0.504 120.867 120.400 -0.061 0.000 2.007 120 K HA -0.106 4.215 4.320 0.002 0.000 0.206 120 K C 1.653 178.231 176.600 -0.037 0.000 1.047 120 K CA 1.662 57.921 56.287 -0.046 0.000 0.937 120 K CB -0.096 32.380 32.500 -0.039 0.000 0.718 120 K HN 0.188 nan 8.250 nan 0.000 0.438 121 N N -0.284 118.396 118.700 -0.033 0.000 2.368 121 N HA -0.010 4.731 4.740 0.002 0.000 0.178 121 N C -0.451 175.043 175.510 -0.027 0.000 1.076 121 N CA 0.568 53.602 53.050 -0.027 0.000 0.889 121 N CB 0.521 38.995 38.487 -0.021 0.000 1.040 121 N HN 0.241 nan 8.380 nan 0.000 0.463 122 D N 0.151 120.532 120.400 -0.031 0.000 2.849 122 D HA 0.172 4.813 4.640 0.002 0.000 0.314 122 D C -2.010 174.268 176.300 -0.036 0.000 1.210 122 D CA -1.471 52.511 54.000 -0.030 0.000 0.756 122 D CB 0.961 41.747 40.800 -0.023 0.000 1.222 122 D HN -0.028 nan 8.370 nan 0.000 0.521 123 P HA -0.017 nan 4.420 nan 0.000 0.230 123 P C 0.371 177.621 177.300 -0.083 0.000 1.158 123 P CA 0.590 63.653 63.100 -0.061 0.000 0.769 123 P CB 0.597 32.255 31.700 -0.069 0.000 0.807 124 D N -0.774 119.583 120.400 -0.073 0.000 2.328 124 D HA 0.020 4.661 4.640 0.002 0.000 0.221 124 D C 0.592 176.870 176.300 -0.037 0.000 1.072 124 D CA 0.224 54.176 54.000 -0.080 0.000 0.850 124 D CB -0.282 40.479 40.800 -0.065 0.000 0.922 124 D HN 0.029 nan 8.370 nan 0.000 0.516 125 S N 0.007 115.696 115.700 -0.019 0.000 2.549 125 S HA 0.055 4.526 4.470 0.002 0.000 0.286 125 S C 1.173 175.795 174.600 0.037 0.000 1.314 125 S CA -0.151 58.052 58.200 0.005 0.000 1.062 125 S CB 0.598 63.799 63.200 0.002 0.000 0.865 125 S HN 0.109 nan 8.310 nan 0.000 0.498 126 R N 2.709 123.236 120.500 0.046 0.000 2.317 126 R HA 0.213 4.554 4.340 0.002 0.000 0.208 126 R C 0.978 177.313 176.300 0.057 0.000 0.914 126 R CA 0.242 56.386 56.100 0.074 0.000 1.060 126 R CB 0.174 30.513 30.300 0.065 0.000 1.015 126 R HN 0.520 nan 8.270 nan 0.000 0.498 127 R N 0.696 121.215 120.500 0.033 0.000 2.694 127 R HA 0.263 4.604 4.340 0.002 0.000 0.334 127 R C -0.318 175.978 176.300 -0.006 0.000 1.143 127 R CA -0.068 56.038 56.100 0.009 0.000 1.073 127 R CB 0.447 30.743 30.300 -0.006 0.000 1.366 127 R HN 0.083 nan 8.270 nan 0.000 0.577 128 I N 1.798 122.384 120.570 0.026 0.000 2.234 128 I HA 0.213 4.384 4.170 0.002 0.000 0.287 128 I C -0.218 175.895 176.117 -0.006 0.000 1.131 128 I CA 0.051 61.377 61.300 0.044 0.000 1.335 128 I CB 0.108 38.188 38.000 0.133 0.000 1.511 128 I HN 0.019 nan 8.210 nan 0.000 0.588 129 I N 3.779 124.251 120.570 -0.164 0.000 2.493 129 I HA 0.465 4.636 4.170 0.002 0.000 0.298 129 I C -0.443 175.345 176.117 -0.548 0.000 0.998 129 I CA -0.901 60.144 61.300 -0.426 0.000 1.137 129 I CB 2.479 40.211 38.000 -0.446 0.000 1.310 129 I HN -0.029 nan 8.210 nan 0.000 0.445 130 V N 4.129 123.491 119.914 -0.919 0.000 2.531 130 V HA 0.437 4.558 4.120 0.002 0.000 0.301 130 V C -0.454 175.158 176.094 -0.802 0.000 1.034 130 V CA -0.447 61.303 62.300 -0.917 0.000 0.865 130 V CB 1.904 32.886 31.823 -1.402 0.000 0.995 130 V HN 0.738 nan 8.190 nan 0.000 0.424 131 S N 3.045 118.560 115.700 -0.308 0.000 2.561 131 S HA 0.712 5.183 4.470 0.002 0.000 0.303 131 S C 0.595 175.485 174.600 0.483 0.000 1.110 131 S CA 0.228 58.499 58.200 0.118 0.000 1.034 131 S CB 1.870 65.243 63.200 0.288 0.000 1.010 131 S HN 0.995 nan 8.310 nan 0.000 0.482 132 A N 4.484 127.650 122.820 0.577 0.000 2.267 132 A HA 0.231 4.552 4.320 0.002 0.000 0.213 132 A C 0.635 178.441 177.584 0.370 0.000 1.192 132 A CA -0.381 51.967 52.037 0.518 0.000 0.851 132 A CB -0.040 19.261 19.000 0.502 0.000 0.881 132 A HN 0.866 nan 8.150 nan 0.000 0.494 133 W N 2.471 123.979 121.300 0.346 0.000 1.864 133 W HA 0.208 4.870 4.660 0.003 0.000 0.425 133 W C -0.348 176.279 176.519 0.181 0.000 0.791 133 W CA -0.556 56.919 57.345 0.216 0.000 1.650 133 W CB -0.441 29.161 29.460 0.236 0.000 1.791 133 W HN 0.430 nan 8.180 nan 0.000 0.266 134 N N 2.523 121.007 118.700 -0.361 0.000 2.420 134 N HA 0.080 4.821 4.740 0.002 0.000 0.249 134 N C 0.836 175.994 175.510 -0.587 0.000 1.033 134 N CA -0.320 52.337 53.050 -0.655 0.000 0.944 134 N CB 1.377 39.047 38.487 -1.362 0.000 1.113 134 N HN 0.042 nan 8.380 nan 0.000 0.502 135 V N 3.982 123.675 119.914 -0.368 0.000 2.332 135 V HA -0.188 3.933 4.120 0.002 0.000 0.248 135 V C 2.323 178.262 176.094 -0.259 0.000 1.055 135 V CA 2.348 64.475 62.300 -0.288 0.000 1.038 135 V CB -0.737 31.076 31.823 -0.016 0.000 0.651 135 V HN 0.927 nan 8.190 nan 0.000 0.450 136 G N -1.131 107.524 108.800 -0.242 0.000 2.498 136 G HA2 -0.179 3.783 3.960 0.002 0.000 0.219 136 G HA3 -0.179 3.783 3.960 0.002 0.000 0.219 136 G C 1.219 175.968 174.900 -0.251 0.000 1.119 136 G CA 0.653 45.625 45.100 -0.213 0.000 0.766 136 G HN 0.611 nan 8.290 nan 0.000 0.552 137 E N -0.695 119.303 120.200 -0.338 0.000 2.660 137 E HA 0.180 4.531 4.350 0.002 0.000 0.216 137 E C 1.377 177.800 176.600 -0.295 0.000 0.986 137 E CA -0.518 55.703 56.400 -0.299 0.000 1.037 137 E CB 0.405 29.903 29.700 -0.337 0.000 1.041 137 E HN 0.120 nan 8.360 nan 0.000 0.480 138 L N 2.142 123.167 121.223 -0.331 0.000 2.127 138 L HA -0.190 4.151 4.340 0.002 0.000 0.211 138 L C 1.846 178.593 176.870 -0.204 0.000 1.089 138 L CA 1.967 56.607 54.840 -0.334 0.000 0.757 138 L CB -0.604 41.217 42.059 -0.397 0.000 0.899 138 L HN 0.248 nan 8.230 nan 0.000 0.434 139 D N -1.149 119.160 120.400 -0.152 0.000 2.269 139 D HA -0.179 4.462 4.640 0.002 0.000 0.208 139 D C 1.478 177.729 176.300 -0.081 0.000 0.963 139 D CA 0.905 54.850 54.000 -0.092 0.000 0.864 139 D CB -0.370 40.388 40.800 -0.071 0.000 0.936 139 D HN 0.285 nan 8.370 nan 0.000 0.505 140 K N -0.528 119.807 120.400 -0.109 0.000 2.444 140 K HA 0.209 4.530 4.320 0.002 0.000 0.193 140 K C 0.519 177.060 176.600 -0.099 0.000 1.024 140 K CA -0.013 56.218 56.287 -0.093 0.000 1.077 140 K CB 0.218 32.655 32.500 -0.105 0.000 0.833 140 K HN 0.229 nan 8.250 nan 0.000 0.517 141 M N 0.019 119.548 119.600 -0.119 0.000 2.363 141 M HA 0.241 4.722 4.480 0.002 0.000 0.343 141 M C 1.161 177.433 176.300 -0.046 0.000 1.165 141 M CA -0.351 54.873 55.300 -0.126 0.000 1.046 141 M CB 1.659 34.136 32.600 -0.206 0.000 1.648 141 M HN 0.005 nan 8.290 nan 0.000 0.452 142 A N 2.869 125.685 122.820 -0.007 0.000 1.883 142 A HA -0.007 4.314 4.320 0.002 0.000 0.217 142 A C 0.531 178.216 177.584 0.168 0.000 1.186 142 A CA 1.589 53.697 52.037 0.117 0.000 0.624 142 A CB 0.013 19.129 19.000 0.193 0.000 0.822 142 A HN 0.644 nan 8.150 nan 0.000 0.444 143 L N -2.894 118.389 121.223 0.100 0.000 2.393 143 L HA 0.723 5.064 4.340 0.002 0.000 0.260 143 L C -0.143 176.743 176.870 0.027 0.000 1.002 143 L CA -0.327 54.569 54.840 0.093 0.000 0.818 143 L CB 1.632 43.726 42.059 0.058 0.000 1.369 143 L HN 0.246 nan 8.230 nan 0.000 0.412 144 A N 3.951 126.810 122.820 0.065 0.000 2.388 144 A HA 0.635 4.956 4.320 0.002 0.000 0.257 144 A C -2.369 175.299 177.584 0.140 0.000 1.095 144 A CA -1.142 50.922 52.037 0.045 0.000 0.791 144 A CB -0.643 18.462 19.000 0.175 0.000 1.029 144 A HN 0.620 nan 8.150 nan 0.000 0.489 145 P HA 0.059 nan 4.420 nan 0.000 0.258 145 P C 0.265 177.853 177.300 0.479 0.000 1.187 145 P CA -0.032 63.169 63.100 0.169 0.000 0.767 145 P CB 0.310 32.069 31.700 0.098 0.000 0.770 146 C N 1.952 121.573 119.300 0.536 0.000 2.522 146 C HA -0.044 4.417 4.460 0.002 0.000 0.280 146 C C 1.227 176.528 174.990 0.518 0.000 1.303 146 C CA 0.473 59.787 59.018 0.493 0.000 1.709 146 C CB -1.695 26.338 27.740 0.489 0.000 2.071 146 C HN 0.668 nan 8.230 nan 0.000 0.492 147 H N -0.757 118.637 119.070 0.541 0.000 2.821 147 H HA 0.622 5.179 4.556 0.002 0.000 0.262 147 H C 0.658 176.369 175.328 0.637 0.000 1.402 147 H CA 0.146 56.480 56.048 0.477 0.000 1.293 147 H CB 0.352 30.387 29.762 0.455 0.000 1.533 147 H HN 0.193 nan 8.280 nan 0.000 0.528 148 A N 3.385 126.555 122.820 0.583 0.000 2.021 148 A HA 0.147 4.468 4.320 0.002 0.000 0.216 148 A C 0.077 178.063 177.584 0.670 0.000 1.163 148 A CA 0.448 52.856 52.037 0.619 0.000 0.676 148 A CB 0.022 19.326 19.000 0.508 0.000 0.818 148 A HN 0.634 nan 8.150 nan 0.000 0.453 149 F N -0.719 119.471 119.950 0.400 0.000 2.654 149 F HA 0.495 5.023 4.527 0.001 0.000 0.314 149 F C -1.741 174.226 175.800 0.279 0.000 1.116 149 F CA -1.676 56.474 58.000 0.250 0.000 1.017 149 F CB 1.193 40.271 39.000 0.130 0.000 1.285 149 F HN 0.205 nan 8.300 nan 0.000 0.448 150 F N 3.061 122.833 119.950 -0.298 0.000 2.631 150 F HA 0.687 5.214 4.527 0.001 0.000 0.308 150 F C -1.783 173.761 175.800 -0.426 0.000 1.097 150 F CA -0.767 57.081 58.000 -0.254 0.000 0.952 150 F CB 1.878 40.767 39.000 -0.186 0.000 1.307 150 F HN 0.629 nan 8.300 nan 0.000 0.450 151 Q N 2.365 122.101 119.800 -0.106 0.000 2.305 151 Q HA 0.537 4.878 4.340 0.002 0.000 0.271 151 Q C -2.125 173.816 176.000 -0.099 0.000 1.046 151 Q CA -0.649 55.066 55.803 -0.147 0.000 0.798 151 Q CB 2.209 30.924 28.738 -0.039 0.000 1.286 151 Q HN 0.727 nan 8.270 nan 0.000 0.435 152 F N 2.148 122.184 119.950 0.143 0.000 2.408 152 F HA 0.564 5.092 4.527 0.002 0.000 0.325 152 F C -0.417 175.507 175.800 0.207 0.000 1.082 152 F CA -0.380 57.725 58.000 0.174 0.000 1.032 152 F CB 1.041 40.118 39.000 0.128 0.000 1.259 152 F HN 0.517 nan 8.300 nan 0.000 0.503 153 Y N 0.153 120.608 120.300 0.257 0.000 2.552 153 Y HA 0.661 5.212 4.550 0.002 0.000 0.337 153 Y C -1.990 173.982 175.900 0.122 0.000 1.094 153 Y CA -1.122 57.063 58.100 0.142 0.000 1.028 153 Y CB 1.509 40.029 38.460 0.101 0.000 1.321 153 Y HN 0.348 nan 8.280 nan 0.000 0.456 154 V N 5.380 125.108 119.914 -0.311 0.000 2.604 154 V HA 0.868 4.989 4.120 0.002 0.000 0.305 154 V C -0.046 175.758 176.094 -0.483 0.000 1.043 154 V CA 0.230 62.386 62.300 -0.240 0.000 0.888 154 V CB 0.821 32.557 31.823 -0.145 0.000 0.995 154 V HN 1.041 nan 8.190 nan 0.000 0.429 155 A N 2.513 125.216 122.820 -0.194 0.000 1.845 155 A HA 0.408 4.729 4.320 0.002 0.000 0.188 155 A C 0.313 177.872 177.584 -0.042 0.000 2.173 155 A CA 0.057 52.022 52.037 -0.121 0.000 1.255 155 A CB 0.304 19.365 19.000 0.102 0.000 0.999 155 A HN 0.638 nan 8.150 nan 0.000 0.634 156 D N 0.788 121.193 120.400 0.008 0.000 2.736 156 D HA 0.423 5.064 4.640 0.002 0.000 0.293 156 D C 0.448 176.751 176.300 0.004 0.000 1.241 156 D CA 0.718 54.721 54.000 0.005 0.000 0.965 156 D CB 0.041 40.853 40.800 0.022 0.000 0.992 156 D HN 0.866 nan 8.370 nan 0.000 0.510 157 G N 1.935 110.728 108.800 -0.012 0.000 2.273 157 G HA2 -0.321 3.640 3.960 0.002 0.000 0.280 157 G HA3 -0.321 3.640 3.960 0.002 0.000 0.280 157 G C 0.105 175.004 174.900 -0.001 0.000 1.047 157 G CA 0.262 45.355 45.100 -0.012 0.000 0.869 157 G HN 0.380 nan 8.290 nan 0.000 0.502 158 K N -1.167 119.239 120.400 0.010 0.000 2.498 158 K HA 0.623 4.944 4.320 0.002 0.000 0.254 158 K C -0.881 175.754 176.600 0.059 0.000 0.933 158 K CA -1.103 55.204 56.287 0.033 0.000 0.806 158 K CB 2.409 34.940 32.500 0.052 0.000 1.301 158 K HN 0.118 nan 8.250 nan 0.000 0.432 159 L N 1.774 123.039 121.223 0.070 0.000 2.272 159 L HA 0.413 4.754 4.340 0.002 0.000 0.289 159 L C -0.973 176.022 176.870 0.208 0.000 1.032 159 L CA 0.353 55.270 54.840 0.129 0.000 0.810 159 L CB 1.376 43.484 42.059 0.081 0.000 1.205 159 L HN 0.551 nan 8.230 nan 0.000 0.422 160 S N 3.471 119.348 115.700 0.295 0.000 2.621 160 S HA 0.704 5.175 4.470 0.002 0.000 0.302 160 S C -1.287 173.512 174.600 0.332 0.000 1.093 160 S CA -0.610 57.769 58.200 0.298 0.000 1.017 160 S CB 1.671 65.038 63.200 0.278 0.000 1.077 160 S HN 0.798 nan 8.310 nan 0.000 0.517 161 C N 2.110 121.566 119.300 0.259 0.000 2.782 161 C HA 0.625 5.086 4.460 0.002 0.000 0.328 161 C C -1.203 173.892 174.990 0.175 0.000 1.145 161 C CA -0.372 58.729 59.018 0.139 0.000 1.358 161 C CB 1.108 28.886 27.740 0.063 0.000 1.841 161 C HN 0.975 nan 8.230 nan 0.000 0.477 162 Q N 3.935 123.769 119.800 0.057 0.000 2.333 162 Q HA 0.671 5.012 4.340 0.002 0.000 0.268 162 Q C -1.302 174.718 176.000 0.033 0.000 1.007 162 Q CA -0.576 55.232 55.803 0.008 0.000 0.810 162 Q CB 1.577 30.306 28.738 -0.016 0.000 1.264 162 Q HN 0.797 nan 8.270 nan 0.000 0.452 163 L N 4.163 125.367 121.223 -0.032 0.000 2.334 163 L HA 0.508 4.849 4.340 0.002 0.000 0.275 163 L C -1.861 174.947 176.870 -0.105 0.000 1.036 163 L CA -0.429 54.381 54.840 -0.050 0.000 0.807 163 L CB 1.297 43.233 42.059 -0.204 0.000 1.231 163 L HN 0.697 nan 8.230 nan 0.000 0.438 164 Y N 3.269 123.529 120.300 -0.067 0.000 2.326 164 Y HA 0.462 5.013 4.550 0.001 0.000 0.331 164 Y C -0.664 175.191 175.900 -0.075 0.000 0.962 164 Y CA -0.352 57.655 58.100 -0.156 0.000 1.167 164 Y CB 1.160 39.590 38.460 -0.051 0.000 1.148 164 Y HN 0.723 nan 8.280 nan 0.000 0.463 165 Q N 5.792 125.261 119.800 -0.551 0.000 2.347 165 Q HA 0.281 4.623 4.340 0.002 0.000 0.262 165 Q C 0.584 176.367 176.000 -0.362 0.000 0.980 165 Q CA -0.726 54.955 55.803 -0.204 0.000 0.867 165 Q CB 0.949 29.646 28.738 -0.070 0.000 1.242 165 Q HN 0.940 nan 8.270 nan 0.000 0.453 166 R N 1.146 121.625 120.500 -0.035 0.000 2.235 166 R HA 0.146 4.487 4.340 0.002 0.000 0.213 166 R C 0.234 176.590 176.300 0.093 0.000 1.059 166 R CA 0.417 56.530 56.100 0.022 0.000 0.997 166 R CB 0.397 30.753 30.300 0.093 0.000 0.884 166 R HN 0.242 nan 8.270 nan 0.000 0.462 167 S N -0.780 115.010 115.700 0.150 0.000 2.566 167 S HA 0.454 4.925 4.470 0.002 0.000 0.273 167 S C -1.833 172.901 174.600 0.223 0.000 1.157 167 S CA -0.823 57.519 58.200 0.238 0.000 0.938 167 S CB 1.755 65.136 63.200 0.302 0.000 1.087 167 S HN 0.326 nan 8.310 nan 0.000 0.474 168 C N 4.554 123.916 119.300 0.103 0.000 2.381 168 C HA 0.555 5.016 4.460 0.002 0.000 0.328 168 C C -0.767 174.039 174.990 -0.308 0.000 1.190 168 C CA -0.674 58.380 59.018 0.060 0.000 1.369 168 C CB 0.592 28.502 27.740 0.284 0.000 2.029 168 C HN 0.939 nan 8.230 nan 0.000 0.448 169 D N 4.427 124.790 120.400 -0.061 0.000 2.402 169 D HA 0.110 4.751 4.640 0.002 0.000 0.235 169 D C 1.252 177.614 176.300 0.103 0.000 1.226 169 D CA 0.127 54.162 54.000 0.059 0.000 0.918 169 D CB 1.132 42.171 40.800 0.398 0.000 1.043 169 D HN 0.499 nan 8.370 nan 0.000 0.506 170 V N 4.393 124.330 119.914 0.038 0.000 2.453 170 V HA -0.242 3.879 4.120 0.002 0.000 0.252 170 V C 1.980 178.195 176.094 0.201 0.000 1.068 170 V CA 1.372 63.719 62.300 0.078 0.000 1.070 170 V CB -0.770 31.044 31.823 -0.015 0.000 0.664 170 V HN 0.508 nan 8.190 nan 0.000 0.461 171 F N -0.524 119.508 119.950 0.137 0.000 2.179 171 F HA 0.056 4.584 4.527 0.001 0.000 0.292 171 F C 1.929 177.753 175.800 0.040 0.000 1.089 171 F CA 1.422 59.469 58.000 0.079 0.000 1.295 171 F CB 0.105 39.058 39.000 -0.078 0.000 1.041 171 F HN 0.078 nan 8.300 nan 0.000 0.487 172 L N -0.631 120.714 121.223 0.203 0.000 2.316 172 L HA 0.370 4.711 4.340 0.002 0.000 0.207 172 L C 2.193 179.063 176.870 -0.001 0.000 1.070 172 L CA 1.723 56.610 54.840 0.077 0.000 0.820 172 L CB -0.848 41.343 42.059 0.219 0.000 0.992 172 L HN 0.144 nan 8.230 nan 0.000 0.466 173 G N -1.020 107.815 108.800 0.058 0.000 2.510 173 G HA2 -0.101 3.860 3.960 0.002 0.000 0.212 173 G HA3 -0.101 3.860 3.960 0.002 0.000 0.212 173 G C 1.429 176.361 174.900 0.052 0.000 1.151 173 G CA 0.568 45.685 45.100 0.029 0.000 0.817 173 G HN 0.272 nan 8.290 nan 0.000 0.534 174 L N 1.743 122.976 121.223 0.015 0.000 2.017 174 L HA 0.100 4.441 4.340 0.002 0.000 0.208 174 L C -0.015 176.728 176.870 -0.212 0.000 1.073 174 L CA 1.763 56.552 54.840 -0.086 0.000 0.745 174 L CB -1.001 40.985 42.059 -0.122 0.000 0.894 174 L HN 0.053 nan 8.230 nan 0.000 0.432 175 P HA -0.267 nan 4.420 nan 0.000 0.220 175 P C 1.530 178.724 177.300 -0.177 0.000 1.155 175 P CA 1.858 64.731 63.100 -0.379 0.000 0.880 175 P CB -0.185 31.313 31.700 -0.337 0.000 0.790 176 F N -0.170 119.653 119.950 -0.212 0.000 2.098 176 F HA -0.123 4.405 4.527 0.002 0.000 0.294 176 F C 1.979 177.702 175.800 -0.127 0.000 1.107 176 F CA 1.745 59.658 58.000 -0.144 0.000 1.234 176 F CB -1.160 37.788 39.000 -0.087 0.000 1.002 176 F HN -0.102 nan 8.300 nan 0.000 0.472 177 N N 0.174 118.948 118.700 0.123 0.000 2.289 177 N HA -0.151 4.590 4.740 0.002 0.000 0.184 177 N C 1.765 177.326 175.510 0.085 0.000 1.016 177 N CA 1.421 54.535 53.050 0.107 0.000 0.872 177 N CB -0.296 38.291 38.487 0.167 0.000 0.973 177 N HN 0.462 nan 8.380 nan 0.000 0.433 178 I N -1.628 118.895 120.570 -0.078 0.000 2.480 178 I HA 0.202 4.373 4.170 0.002 0.000 0.251 178 I C 2.092 177.972 176.117 -0.395 0.000 1.124 178 I CA 0.640 61.867 61.300 -0.121 0.000 1.444 178 I CB -0.206 37.598 38.000 -0.326 0.000 1.098 178 I HN -0.052 nan 8.210 nan 0.000 0.428 179 A N 0.291 122.845 122.820 -0.442 0.000 2.070 179 A HA -0.141 4.180 4.320 0.002 0.000 0.220 179 A C 2.452 179.858 177.584 -0.297 0.000 1.159 179 A CA 1.812 53.547 52.037 -0.504 0.000 0.656 179 A CB -1.004 17.750 19.000 -0.411 0.000 0.800 179 A HN 0.554 nan 8.150 nan 0.000 0.453 180 S N -1.843 113.695 115.700 -0.270 0.000 2.355 180 S HA -0.122 4.349 4.470 0.002 0.000 0.222 180 S C 1.853 176.225 174.600 -0.380 0.000 1.031 180 S CA 1.329 59.367 58.200 -0.270 0.000 0.993 180 S CB -0.440 62.648 63.200 -0.187 0.000 0.859 180 S HN 0.641 nan 8.310 nan 0.000 0.453 181 Y N 1.483 121.522 120.300 -0.434 0.000 2.263 181 Y HA 0.092 4.643 4.550 0.002 0.000 0.292 181 Y C 2.634 178.143 175.900 -0.653 0.000 1.130 181 Y CA 0.881 58.593 58.100 -0.646 0.000 1.179 181 Y CB -0.597 37.226 38.460 -1.063 0.000 0.998 181 Y HN 0.349 nan 8.280 nan 0.000 0.532 182 A N -0.392 122.105 122.820 -0.538 0.000 1.972 182 A HA -0.195 4.126 4.320 0.002 0.000 0.219 182 A C 2.111 179.797 177.584 0.170 0.000 1.169 182 A CA 1.672 53.566 52.037 -0.237 0.000 0.635 182 A CB -0.923 17.818 19.000 -0.432 0.000 0.810 182 A HN 0.441 nan 8.150 nan 0.000 0.446 183 L N -1.069 120.206 121.223 0.087 0.000 2.109 183 L HA 0.005 4.346 4.340 0.002 0.000 0.207 183 L C 2.131 178.938 176.870 -0.104 0.000 1.086 183 L CA 1.561 56.388 54.840 -0.021 0.000 0.760 183 L CB -0.528 41.390 42.059 -0.235 0.000 0.910 183 L HN 0.325 nan 8.230 nan 0.000 0.437 184 L N -1.199 119.930 121.223 -0.157 0.000 2.046 184 L HA -0.121 4.220 4.340 0.002 0.000 0.208 184 L C 2.344 179.217 176.870 0.005 0.000 1.077 184 L CA 1.671 56.439 54.840 -0.121 0.000 0.747 184 L CB -0.643 41.286 42.059 -0.217 0.000 0.896 184 L HN 0.088 nan 8.230 nan 0.000 0.432 185 V N -0.689 119.264 119.914 0.064 0.000 2.490 185 V HA -0.295 3.826 4.120 0.002 0.000 0.250 185 V C 2.311 178.436 176.094 0.052 0.000 1.061 185 V CA 1.848 64.227 62.300 0.133 0.000 1.064 185 V CB -0.926 30.973 31.823 0.128 0.000 0.670 185 V HN 0.574 nan 8.190 nan 0.000 0.461 186 H N -1.464 117.610 119.070 0.006 0.000 2.470 186 H HA 0.054 4.611 4.556 0.002 0.000 0.289 186 H C 2.177 177.486 175.328 -0.033 0.000 1.033 186 H CA 1.316 57.367 56.048 0.005 0.000 1.331 186 H CB -0.154 29.611 29.762 0.005 0.000 1.414 186 H HN 0.323 nan 8.280 nan 0.000 0.545 187 M N -0.865 118.744 119.600 0.015 0.000 2.156 187 M HA -0.113 4.368 4.480 0.002 0.000 0.264 187 M C 1.729 177.996 176.300 -0.055 0.000 1.067 187 M CA 1.135 56.356 55.300 -0.131 0.000 1.131 187 M CB 0.089 32.469 32.600 -0.366 0.000 1.368 187 M HN 0.235 nan 8.290 nan 0.000 0.416 188 M N -0.135 119.419 119.600 -0.077 0.000 2.132 188 M HA -0.093 4.388 4.480 0.002 0.000 0.263 188 M C 2.485 178.725 176.300 -0.100 0.000 1.065 188 M CA 1.683 56.900 55.300 -0.138 0.000 1.122 188 M CB -1.188 31.237 32.600 -0.291 0.000 1.365 188 M HN 0.334 nan 8.290 nan 0.000 0.411 189 A N -0.401 122.382 122.820 -0.061 0.000 1.972 189 A HA -0.220 4.101 4.320 0.002 0.000 0.219 189 A C 2.118 179.697 177.584 -0.008 0.000 1.169 189 A CA 1.739 53.752 52.037 -0.040 0.000 0.635 189 A CB -0.773 18.201 19.000 -0.045 0.000 0.810 189 A HN 0.612 nan 8.150 nan 0.000 0.446 190 Q N -1.157 118.661 119.800 0.031 0.000 2.083 190 Q HA -0.177 4.165 4.340 0.002 0.000 0.198 190 Q C 2.090 178.116 176.000 0.042 0.000 0.969 190 Q CA 1.259 57.098 55.803 0.060 0.000 0.838 190 Q CB -0.073 28.744 28.738 0.131 0.000 0.900 190 Q HN 0.623 nan 8.270 nan 0.000 0.436 191 Q N -0.773 119.051 119.800 0.040 0.000 2.167 191 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 191 Q C 1.680 177.665 176.000 -0.026 0.000 0.970 191 Q CA 0.903 56.711 55.803 0.008 0.000 0.855 191 Q CB 0.054 28.791 28.738 -0.001 0.000 0.911 191 Q HN 0.434 nan 8.270 nan 0.000 0.438 192 C N 1.149 120.423 119.300 -0.042 0.000 2.780 192 C HA 0.122 4.583 4.460 0.002 0.000 0.287 192 C C 0.079 175.047 174.990 -0.036 0.000 1.288 192 C CA -0.754 58.233 59.018 -0.051 0.000 1.713 192 C CB -0.770 26.923 27.740 -0.078 0.000 1.955 192 C HN 0.468 nan 8.230 nan 0.000 0.613 193 D N 1.204 121.591 120.400 -0.023 0.000 2.708 193 D HA -0.160 4.481 4.640 0.002 0.000 0.236 193 D C -0.216 176.073 176.300 -0.017 0.000 1.146 193 D CA 0.843 54.834 54.000 -0.016 0.000 0.662 193 D CB -0.916 39.874 40.800 -0.016 0.000 1.059 193 D HN 0.503 nan 8.370 nan 0.000 0.428 194 L N -0.189 121.021 121.223 -0.021 0.000 2.322 194 L HA 0.378 4.719 4.340 0.002 0.000 0.269 194 L C 1.092 177.954 176.870 -0.014 0.000 1.012 194 L CA -0.961 53.868 54.840 -0.020 0.000 0.815 194 L CB 1.626 43.669 42.059 -0.028 0.000 1.295 194 L HN -0.211 nan 8.230 nan 0.000 0.438 195 E N 0.679 120.874 120.200 -0.008 0.000 2.322 195 E HA 0.302 4.653 4.350 0.002 0.000 0.257 195 E C -0.881 175.708 176.600 -0.019 0.000 1.155 195 E CA -0.439 55.956 56.400 -0.008 0.000 0.936 195 E CB 1.790 31.493 29.700 0.005 0.000 1.130 195 E HN 0.301 nan 8.360 nan 0.000 0.465 196 V N -0.344 119.543 119.914 -0.044 0.000 2.407 196 V HA 0.605 4.726 4.120 0.002 0.000 0.278 196 V C 0.742 176.841 176.094 0.008 0.000 1.037 196 V CA -0.356 61.902 62.300 -0.070 0.000 0.900 196 V CB 0.734 32.403 31.823 -0.258 0.000 0.983 196 V HN 0.674 nan 8.190 nan 0.000 0.459 197 G N 3.646 112.480 108.800 0.057 0.000 3.137 197 G HA2 0.351 4.312 3.960 0.002 0.000 0.163 197 G HA3 0.351 4.312 3.960 0.002 0.000 0.163 197 G C -0.467 174.506 174.900 0.121 0.000 1.602 197 G CA -0.383 44.777 45.100 0.099 0.000 1.067 197 G HN 0.719 nan 8.290 nan 0.000 0.568 198 D N -0.626 119.866 120.400 0.154 0.000 2.299 198 D HA 0.367 5.008 4.640 0.002 0.000 0.243 198 D C -1.391 175.074 176.300 0.274 0.000 0.982 198 D CA -0.359 53.752 54.000 0.184 0.000 0.924 198 D CB 2.401 43.277 40.800 0.127 0.000 1.238 198 D HN 0.053 nan 8.370 nan 0.000 0.484 199 F N 1.883 121.925 119.950 0.153 0.000 2.313 199 F HA 0.256 4.784 4.527 0.002 0.000 0.369 199 F C -0.792 175.145 175.800 0.228 0.000 1.109 199 F CA -1.086 57.012 58.000 0.164 0.000 1.132 199 F CB 0.461 39.548 39.000 0.146 0.000 1.291 199 F HN -0.062 nan 8.300 nan 0.000 0.496 200 V N 6.984 126.806 119.914 -0.153 0.000 2.408 200 V HA 0.010 4.131 4.120 0.002 0.000 0.267 200 V C -0.505 175.291 176.094 -0.497 0.000 1.047 200 V CA -0.581 61.562 62.300 -0.261 0.000 0.937 200 V CB 0.276 32.015 31.823 -0.140 0.000 0.999 200 V HN 0.800 nan 8.190 nan 0.000 0.472 201 W N 4.962 125.885 121.300 -0.629 0.000 2.361 201 W HA 0.572 5.233 4.660 0.001 0.000 0.309 201 W C -0.003 176.366 176.519 -0.250 0.000 1.122 201 W CA -0.144 56.895 57.345 -0.510 0.000 1.208 201 W CB 1.359 30.597 29.460 -0.369 0.000 1.246 201 W HN 0.526 nan 8.180 nan 0.000 0.490 202 T N 5.252 119.291 114.554 -0.859 0.000 2.792 202 T HA 0.567 4.918 4.350 0.002 0.000 0.280 202 T C -0.006 173.785 174.700 -1.514 0.000 0.990 202 T CA -0.453 61.126 62.100 -0.868 0.000 0.960 202 T CB 1.250 69.870 68.868 -0.413 0.000 0.939 202 T HN 0.592 nan 8.240 nan 0.000 0.439 203 G N 1.132 109.134 108.800 -1.331 0.000 2.400 203 G HA2 0.601 4.562 3.960 0.002 0.000 0.333 203 G HA3 0.601 4.562 3.960 0.002 0.000 0.333 203 G C 0.546 175.015 174.900 -0.718 0.000 1.143 203 G CA -0.583 43.855 45.100 -1.104 0.000 0.914 203 G HN 0.788 nan 8.290 nan 0.000 0.480 204 G N -0.099 108.345 108.800 -0.593 0.000 2.722 204 G HA2 0.134 4.095 3.960 0.002 0.000 0.201 204 G HA3 0.134 4.095 3.960 0.002 0.000 0.201 204 G C -0.030 174.939 174.900 0.114 0.000 1.926 204 G CA 0.022 44.964 45.100 -0.262 0.000 0.872 204 G HN 0.556 nan 8.290 nan 0.000 0.581 205 D N 1.537 122.118 120.400 0.301 0.000 2.374 205 D HA 0.280 4.921 4.640 0.002 0.000 0.240 205 D C -0.547 175.922 176.300 0.280 0.000 1.229 205 D CA 0.139 54.350 54.000 0.353 0.000 0.895 205 D CB 0.253 41.230 40.800 0.295 0.000 1.046 205 D HN -0.008 nan 8.370 nan 0.000 0.498 206 T N 5.531 120.208 114.554 0.206 0.000 2.756 206 T HA 0.308 4.659 4.350 0.002 0.000 0.290 206 T C -0.002 174.739 174.700 0.069 0.000 0.985 206 T CA -0.695 61.465 62.100 0.100 0.000 0.955 206 T CB 0.794 69.748 68.868 0.143 0.000 0.930 206 T HN 0.437 nan 8.240 nan 0.000 0.451 207 H N 1.571 120.661 119.070 0.033 0.000 2.977 207 H HA 0.722 5.279 4.556 0.002 0.000 0.350 207 H C -1.915 173.384 175.328 -0.047 0.000 1.238 207 H CA -1.415 54.602 56.048 -0.051 0.000 1.124 207 H CB 1.323 30.989 29.762 -0.160 0.000 1.866 207 H HN 0.285 nan 8.280 nan 0.000 0.550 208 L N 2.005 123.277 121.223 0.082 0.000 2.376 208 L HA 0.312 4.653 4.340 0.002 0.000 0.275 208 L C -1.130 175.773 176.870 0.056 0.000 0.987 208 L CA -0.742 54.171 54.840 0.122 0.000 0.828 208 L CB 0.811 42.922 42.059 0.087 0.000 1.249 208 L HN 0.558 nan 8.230 nan 0.000 0.409 209 Y N 2.090 122.465 120.300 0.124 0.000 2.397 209 Y HA 0.041 4.592 4.550 0.002 0.000 0.335 209 Y C 1.944 177.807 175.900 -0.062 0.000 1.213 209 Y CA 0.572 58.645 58.100 -0.046 0.000 1.391 209 Y CB 0.783 39.087 38.460 -0.260 0.000 1.293 209 Y HN 0.715 nan 8.280 nan 0.000 0.557 210 S N 1.143 116.908 115.700 0.107 0.000 2.392 210 S HA -0.236 4.235 4.470 0.002 0.000 0.232 210 S C 1.312 175.936 174.600 0.039 0.000 1.041 210 S CA 1.723 59.959 58.200 0.061 0.000 1.026 210 S CB -0.410 62.821 63.200 0.051 0.000 0.845 210 S HN 0.798 nan 8.310 nan 0.000 0.465 211 N N 0.495 119.198 118.700 0.005 0.000 2.375 211 N HA -0.007 4.734 4.740 0.002 0.000 0.220 211 N C 0.029 175.558 175.510 0.032 0.000 1.170 211 N CA 0.243 53.286 53.050 -0.012 0.000 0.833 211 N CB -0.648 37.814 38.487 -0.040 0.000 1.069 211 N HN 0.572 nan 8.380 nan 0.000 0.479 212 H N -1.166 117.876 119.070 -0.048 0.000 3.078 212 H HA 0.291 4.848 4.556 0.002 0.000 0.263 212 H C 1.069 176.261 175.328 -0.226 0.000 1.177 212 H CA -0.504 55.407 56.048 -0.228 0.000 1.128 212 H CB 0.703 30.352 29.762 -0.187 0.000 1.623 212 H HN 0.012 nan 8.280 nan 0.000 0.592 213 M N 0.597 120.212 119.600 0.024 0.000 2.099 213 M HA -0.118 4.363 4.480 0.002 0.000 0.262 213 M C 1.253 177.613 176.300 0.100 0.000 1.067 213 M CA 1.346 56.680 55.300 0.057 0.000 1.124 213 M CB -0.416 32.247 32.600 0.104 0.000 1.353 213 M HN 0.319 nan 8.290 nan 0.000 0.410 214 D N 0.029 120.462 120.400 0.054 0.000 2.117 214 D HA -0.153 4.489 4.640 0.002 0.000 0.198 214 D C 2.058 178.371 176.300 0.022 0.000 0.982 214 D CA 1.090 55.129 54.000 0.065 0.000 0.828 214 D CB -0.299 40.514 40.800 0.021 0.000 0.967 214 D HN 0.343 nan 8.370 nan 0.000 0.464 215 Q N 0.320 120.057 119.800 -0.105 0.000 2.061 215 Q HA -0.110 4.231 4.340 0.002 0.000 0.204 215 Q C 2.267 178.224 176.000 -0.071 0.000 0.984 215 Q CA 1.631 57.325 55.803 -0.182 0.000 0.846 215 Q CB -0.740 27.623 28.738 -0.625 0.000 0.902 215 Q HN 0.193 nan 8.270 nan 0.000 0.421 216 T N 0.010 114.467 114.554 -0.162 0.000 2.684 216 T HA -0.172 4.179 4.350 0.002 0.000 0.267 216 T C 1.409 176.046 174.700 -0.105 0.000 1.036 216 T CA 1.510 63.580 62.100 -0.050 0.000 1.148 216 T CB -0.311 68.462 68.868 -0.159 0.000 0.863 216 T HN 0.392 nan 8.240 nan 0.000 0.436 217 H N -0.062 119.013 119.070 0.008 0.000 2.502 217 H HA 0.138 4.695 4.556 0.002 0.000 0.283 217 H C 2.186 177.520 175.328 0.009 0.000 1.015 217 H CA 0.601 56.652 56.048 0.005 0.000 1.298 217 H CB -0.189 29.570 29.762 -0.004 0.000 1.411 217 H HN 0.196 nan 8.280 nan 0.000 0.556 218 L N 1.013 122.304 121.223 0.115 0.000 2.027 218 L HA -0.131 4.210 4.340 0.002 0.000 0.206 218 L C 2.568 179.470 176.870 0.054 0.000 1.074 218 L CA 1.532 56.418 54.840 0.076 0.000 0.745 218 L CB -0.406 41.695 42.059 0.069 0.000 0.898 218 L HN 0.090 nan 8.230 nan 0.000 0.433 219 Q N -1.149 118.697 119.800 0.077 0.000 2.084 219 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 219 Q C 2.136 178.125 176.000 -0.017 0.000 0.978 219 Q CA 1.491 57.321 55.803 0.045 0.000 0.844 219 Q CB -0.161 28.660 28.738 0.138 0.000 0.898 219 Q HN 0.410 nan 8.270 nan 0.000 0.426 220 L N 0.554 121.771 121.223 -0.011 0.000 2.353 220 L HA -0.108 4.233 4.340 0.002 0.000 0.220 220 L C 2.000 178.863 176.870 -0.012 0.000 1.133 220 L CA 1.723 56.544 54.840 -0.031 0.000 0.798 220 L CB -0.358 41.673 42.059 -0.046 0.000 0.922 220 L HN 0.205 nan 8.230 nan 0.000 0.445 221 S N -1.688 114.011 115.700 -0.001 0.000 2.593 221 S HA 0.149 4.620 4.470 0.002 0.000 0.217 221 S C 0.785 175.369 174.600 -0.026 0.000 0.966 221 S CA -0.464 57.737 58.200 0.003 0.000 0.914 221 S CB -0.194 63.020 63.200 0.023 0.000 0.776 221 S HN 0.291 nan 8.310 nan 0.000 0.523 222 R N 1.250 121.698 120.500 -0.087 0.000 2.540 222 R HA 0.447 4.788 4.340 0.002 0.000 0.287 222 R C -0.579 175.664 176.300 -0.095 0.000 0.980 222 R CA -0.637 55.355 56.100 -0.182 0.000 0.966 222 R CB 0.705 30.655 30.300 -0.584 0.000 1.106 222 R HN 0.206 nan 8.270 nan 0.000 0.480 223 E N 3.206 123.415 120.200 0.015 0.000 2.167 223 E HA 0.234 4.585 4.350 0.002 0.000 0.284 223 E C -2.192 174.506 176.600 0.163 0.000 1.016 223 E CA -1.945 54.506 56.400 0.086 0.000 0.817 223 E CB 1.356 31.121 29.700 0.108 0.000 1.080 223 E HN 0.223 nan 8.360 nan 0.000 0.397 224 P HA 0.043 nan 4.420 nan 0.000 0.267 224 P C -0.261 177.128 177.300 0.149 0.000 1.200 224 P CA 0.218 63.402 63.100 0.141 0.000 0.772 224 P CB 0.644 32.405 31.700 0.101 0.000 0.855 225 R N 3.100 123.691 120.500 0.152 0.000 2.691 225 R HA 0.519 4.860 4.340 0.002 0.000 0.259 225 R C -2.172 174.180 176.300 0.085 0.000 1.048 225 R CA -2.049 54.107 56.100 0.092 0.000 1.086 225 R CB -0.228 30.097 30.300 0.043 0.000 1.166 225 R HN 0.313 nan 8.270 nan 0.000 0.526 226 P HA -0.054 nan 4.420 nan 0.000 0.262 226 P C -1.014 176.347 177.300 0.102 0.000 1.182 226 P CA -0.131 63.013 63.100 0.074 0.000 0.761 226 P CB 0.349 32.083 31.700 0.056 0.000 0.795 227 L N 7.165 128.453 121.223 0.107 0.000 2.455 227 L HA 0.203 4.544 4.340 0.002 0.000 0.272 227 L C -1.590 175.362 176.870 0.136 0.000 1.174 227 L CA -1.629 53.286 54.840 0.125 0.000 0.869 227 L CB -0.610 41.513 42.059 0.107 0.000 1.130 227 L HN 0.361 nan 8.230 nan 0.000 0.474 228 P HA 0.035 nan 4.420 nan 0.000 0.273 228 P C -1.102 176.267 177.300 0.116 0.000 1.258 228 P CA -0.185 63.002 63.100 0.145 0.000 0.802 228 P CB 0.557 32.322 31.700 0.107 0.000 1.040 229 K N 0.395 120.827 120.400 0.054 0.000 2.397 229 K HA 0.456 4.777 4.320 0.002 0.000 0.253 229 K C -0.497 176.043 176.600 -0.100 0.000 0.932 229 K CA -0.794 55.506 56.287 0.022 0.000 0.795 229 K CB 1.677 34.192 32.500 0.025 0.000 1.159 229 K HN 0.452 nan 8.250 nan 0.000 0.424 230 L N 4.598 125.711 121.223 -0.183 0.000 2.265 230 L HA 0.379 4.720 4.340 0.002 0.000 0.288 230 L C -0.599 176.152 176.870 -0.197 0.000 1.058 230 L CA -0.664 53.950 54.840 -0.376 0.000 0.809 230 L CB 0.505 42.105 42.059 -0.765 0.000 1.179 230 L HN 0.387 nan 8.230 nan 0.000 0.429 231 I N 6.101 126.575 120.570 -0.160 0.000 2.404 231 I HA 0.393 4.564 4.170 0.002 0.000 0.293 231 I C 0.064 176.118 176.117 -0.103 0.000 0.992 231 I CA -0.476 60.766 61.300 -0.096 0.000 1.149 231 I CB 1.805 39.759 38.000 -0.076 0.000 1.315 231 I HN 0.458 nan 8.210 nan 0.000 0.446 232 I N 6.029 126.548 120.570 -0.085 0.000 2.389 232 I HA 0.272 4.443 4.170 0.002 0.000 0.288 232 I C 0.768 176.810 176.117 -0.125 0.000 0.999 232 I CA -0.527 60.694 61.300 -0.131 0.000 1.129 232 I CB 1.473 39.435 38.000 -0.064 0.000 1.288 232 I HN 0.495 nan 8.210 nan 0.000 0.444 233 K N 5.697 125.996 120.400 -0.169 0.000 2.469 233 K HA 0.253 4.575 4.320 0.002 0.000 0.201 233 K C 0.195 176.718 176.600 -0.129 0.000 1.028 233 K CA -0.007 56.203 56.287 -0.128 0.000 1.170 233 K CB 0.345 32.770 32.500 -0.124 0.000 0.874 233 K HN 0.463 nan 8.250 nan 0.000 0.507 234 R N 0.629 121.041 120.500 -0.146 0.000 2.739 234 R HA 0.123 4.464 4.340 0.002 0.000 0.266 234 R C -1.915 174.289 176.300 -0.159 0.000 1.044 234 R CA -0.691 55.316 56.100 -0.154 0.000 0.885 234 R CB 1.114 31.297 30.300 -0.195 0.000 1.260 234 R HN -0.086 nan 8.270 nan 0.000 0.477 235 K N 4.027 124.334 120.400 -0.155 0.000 2.562 235 K HA 0.371 4.692 4.320 0.002 0.000 0.206 235 K C -2.346 174.112 176.600 -0.237 0.000 1.033 235 K CA -1.745 54.449 56.287 -0.156 0.000 1.029 235 K CB 1.075 33.529 32.500 -0.077 0.000 1.393 235 K HN 0.338 nan 8.250 nan 0.000 0.539 236 P HA -0.093 nan 4.420 nan 0.000 0.269 236 P C 0.447 177.608 177.300 -0.233 0.000 1.205 236 P CA 0.003 62.863 63.100 -0.400 0.000 0.780 236 P CB 0.652 31.926 31.700 -0.709 0.000 0.858 237 E N -0.106 120.007 120.200 -0.144 0.000 2.204 237 E HA -0.076 4.275 4.350 0.002 0.000 0.195 237 E C 0.784 177.353 176.600 -0.052 0.000 0.990 237 E CA 1.238 57.593 56.400 -0.075 0.000 0.821 237 E CB -0.103 29.575 29.700 -0.037 0.000 0.750 237 E HN 0.606 nan 8.360 nan 0.000 0.477 238 S N -1.204 114.460 115.700 -0.060 0.000 2.651 238 S HA 0.317 4.788 4.470 0.002 0.000 0.279 238 S C 0.558 175.118 174.600 -0.066 0.000 1.148 238 S CA -0.791 57.391 58.200 -0.031 0.000 0.837 238 S CB 1.131 64.387 63.200 0.094 0.000 1.138 238 S HN -0.048 nan 8.310 nan 0.000 0.478 239 I N 0.147 120.613 120.570 -0.172 0.000 2.700 239 I HA 0.130 4.301 4.170 0.002 0.000 0.261 239 I C 0.559 176.596 176.117 -0.133 0.000 1.219 239 I CA 1.199 62.424 61.300 -0.124 0.000 1.463 239 I CB -0.483 37.272 38.000 -0.408 0.000 1.092 239 I HN 0.657 nan 8.210 nan 0.000 0.452 240 F N -0.256 119.817 119.950 0.206 0.000 2.765 240 F HA 0.171 4.699 4.527 0.002 0.000 0.302 240 F C 1.458 177.346 175.800 0.148 0.000 1.111 240 F CA -0.006 58.100 58.000 0.177 0.000 1.359 240 F CB -0.419 38.651 39.000 0.116 0.000 1.097 240 F HN 0.068 nan 8.300 nan 0.000 0.577 241 D N -1.227 119.288 120.400 0.191 0.000 2.363 241 D HA 0.011 4.653 4.640 0.002 0.000 0.214 241 D C 0.003 176.288 176.300 -0.026 0.000 1.093 241 D CA 0.156 54.192 54.000 0.060 0.000 0.837 241 D CB -0.182 40.591 40.800 -0.045 0.000 0.948 241 D HN 0.141 nan 8.370 nan 0.000 0.507 242 Y N 1.113 121.463 120.300 0.084 0.000 2.379 242 Y HA 0.254 4.805 4.550 0.002 0.000 0.337 242 Y C 1.301 177.284 175.900 0.140 0.000 1.238 242 Y CA 0.122 58.263 58.100 0.068 0.000 1.405 242 Y CB 0.813 39.370 38.460 0.161 0.000 1.310 242 Y HN -0.396 nan 8.280 nan 0.000 0.569 243 R N 1.303 121.950 120.500 0.246 0.000 2.854 243 R HA 0.244 4.585 4.340 0.002 0.000 0.271 243 R C 0.304 176.794 176.300 0.316 0.000 0.994 243 R CA -0.843 55.416 56.100 0.266 0.000 0.945 243 R CB 1.006 31.402 30.300 0.161 0.000 1.194 243 R HN 0.691 nan 8.270 nan 0.000 0.476 244 F N 2.582 122.656 119.950 0.207 0.000 2.095 244 F HA -0.209 4.320 4.527 0.002 0.000 0.298 244 F C 2.006 177.907 175.800 0.168 0.000 1.104 244 F CA 1.916 60.013 58.000 0.161 0.000 1.232 244 F CB 0.186 39.183 39.000 -0.004 0.000 0.987 244 F HN 0.560 nan 8.300 nan 0.000 0.475 245 E N -0.147 120.141 120.200 0.147 0.000 2.273 245 E HA -0.246 4.105 4.350 0.002 0.000 0.198 245 E C 1.354 177.872 176.600 -0.137 0.000 1.002 245 E CA 1.414 57.820 56.400 0.009 0.000 0.828 245 E CB -0.989 28.761 29.700 0.084 0.000 0.747 245 E HN 0.551 nan 8.360 nan 0.000 0.491 246 D N 0.011 120.266 120.400 -0.241 0.000 2.371 246 D HA -0.010 4.631 4.640 0.002 0.000 0.221 246 D C -0.218 175.756 176.300 -0.543 0.000 0.986 246 D CA 0.471 54.217 54.000 -0.422 0.000 0.899 246 D CB -0.158 40.287 40.800 -0.592 0.000 0.902 246 D HN 0.146 nan 8.370 nan 0.000 0.530 247 F N 0.723 120.509 119.950 -0.273 0.000 2.444 247 F HA 0.355 4.883 4.527 0.002 0.000 0.342 247 F C 0.468 176.040 175.800 -0.379 0.000 1.121 247 F CA -1.167 56.621 58.000 -0.354 0.000 0.997 247 F CB 1.701 40.423 39.000 -0.463 0.000 1.130 247 F HN -0.373 nan 8.300 nan 0.000 0.454 248 E N 3.026 123.149 120.200 -0.127 0.000 2.199 248 E HA 0.634 4.985 4.350 0.002 0.000 0.269 248 E C -1.765 174.724 176.600 -0.186 0.000 0.899 248 E CA -0.624 55.687 56.400 -0.148 0.000 0.772 248 E CB 1.682 31.317 29.700 -0.109 0.000 1.155 248 E HN 0.551 nan 8.360 nan 0.000 0.408 249 I N 3.592 124.054 120.570 -0.179 0.000 2.406 249 I HA 0.333 4.504 4.170 0.002 0.000 0.290 249 I C -0.773 175.301 176.117 -0.072 0.000 0.999 249 I CA -0.303 60.885 61.300 -0.188 0.000 1.124 249 I CB 1.171 39.016 38.000 -0.259 0.000 1.289 249 I HN 0.480 nan 8.210 nan 0.000 0.441 250 E N 4.489 124.664 120.200 -0.042 0.000 2.222 250 E HA 0.516 4.867 4.350 0.002 0.000 0.267 250 E C 0.417 177.049 176.600 0.053 0.000 0.963 250 E CA -0.062 56.342 56.400 0.007 0.000 0.837 250 E CB 1.619 31.317 29.700 -0.004 0.000 1.183 250 E HN 0.812 nan 8.360 nan 0.000 0.403 251 G N 1.858 110.698 108.800 0.066 0.000 2.221 251 G HA2 -0.312 3.649 3.960 0.002 0.000 0.265 251 G HA3 -0.312 3.649 3.960 0.002 0.000 0.265 251 G C -0.429 174.560 174.900 0.148 0.000 1.041 251 G CA 0.589 45.738 45.100 0.082 0.000 0.807 251 G HN 0.384 nan 8.290 nan 0.000 0.502 252 Y N 0.894 121.194 120.300 0.001 0.000 2.454 252 Y HA 0.544 5.095 4.550 0.002 0.000 0.345 252 Y C -0.010 175.891 175.900 0.002 0.000 0.970 252 Y CA -1.848 56.256 58.100 0.006 0.000 1.204 252 Y CB 1.378 39.840 38.460 0.005 0.000 1.122 252 Y HN 0.125 nan 8.280 nan 0.000 0.514 253 D N 8.625 128.829 120.400 -0.326 0.000 2.634 253 D HA 0.288 4.929 4.640 0.002 0.000 0.318 253 D C -2.767 173.290 176.300 -0.406 0.000 1.226 253 D CA -1.919 51.882 54.000 -0.332 0.000 0.899 253 D CB 0.536 41.244 40.800 -0.154 0.000 1.025 253 D HN 0.267 nan 8.370 nan 0.000 0.501 254 P HA 0.086 nan 4.420 nan 0.000 0.274 254 P C 0.005 177.210 177.300 -0.158 0.000 1.237 254 P CA -0.244 62.658 63.100 -0.331 0.000 0.793 254 P CB 1.081 32.550 31.700 -0.386 0.000 0.977 255 H N 0.304 119.325 119.070 -0.082 0.000 2.660 255 H HA 0.176 4.733 4.556 0.002 0.000 0.374 255 H C -1.750 173.561 175.328 -0.028 0.000 1.291 255 H CA -0.911 55.114 56.048 -0.038 0.000 1.437 255 H CB -0.504 29.256 29.762 -0.003 0.000 1.509 255 H HN 0.320 nan 8.280 nan 0.000 0.614 256 P HA -0.001 nan 4.420 nan 0.000 0.269 256 P C 0.141 177.486 177.300 0.074 0.000 1.215 256 P CA -0.151 62.989 63.100 0.066 0.000 0.780 256 P CB 0.279 32.013 31.700 0.058 0.000 0.898 257 G N 1.897 110.732 108.800 0.059 0.000 2.484 257 G HA2 0.266 4.227 3.960 0.002 0.000 0.235 257 G HA3 0.266 4.227 3.960 0.002 0.000 0.235 257 G C -0.445 174.506 174.900 0.084 0.000 1.282 257 G CA -0.348 44.792 45.100 0.067 0.000 0.857 257 G HN 0.433 nan 8.290 nan 0.000 0.571 258 I N 2.105 122.745 120.570 0.117 0.000 2.410 258 I HA 0.243 4.414 4.170 0.002 0.000 0.286 258 I C 0.062 176.292 176.117 0.189 0.000 1.009 258 I CA -0.890 60.512 61.300 0.170 0.000 1.111 258 I CB 1.761 39.939 38.000 0.297 0.000 1.262 258 I HN 0.195 nan 8.210 nan 0.000 0.443 259 K N 4.626 125.096 120.400 0.117 0.000 2.185 259 K HA 0.811 5.132 4.320 0.002 0.000 0.271 259 K C -0.499 176.151 176.600 0.084 0.000 1.013 259 K CA -0.329 56.017 56.287 0.098 0.000 0.943 259 K CB 2.106 34.638 32.500 0.054 0.000 0.998 259 K HN 0.778 nan 8.250 nan 0.000 0.468 260 A N 3.526 126.400 122.820 0.090 0.000 2.555 260 A HA 0.426 4.748 4.320 0.002 0.000 0.297 260 A C -2.672 175.002 177.584 0.151 0.000 1.060 260 A CA -1.245 50.832 52.037 0.067 0.000 0.710 260 A CB 0.968 19.883 19.000 -0.141 0.000 1.282 260 A HN 0.476 nan 8.150 nan 0.000 0.399 261 P HA 0.292 nan 4.420 nan 0.000 0.267 261 P C -0.372 177.004 177.300 0.126 0.000 1.200 261 P CA 0.120 63.282 63.100 0.103 0.000 0.772 261 P CB 0.612 32.330 31.700 0.030 0.000 0.855 262 V N 2.036 121.980 119.914 0.052 0.000 2.439 262 V HA 0.445 4.566 4.120 0.002 0.000 0.282 262 V C 0.809 176.881 176.094 -0.037 0.000 1.039 262 V CA -0.820 61.508 62.300 0.047 0.000 0.913 262 V CB 0.961 32.849 31.823 0.108 0.000 0.983 262 V HN 0.782 nan 8.190 nan 0.000 0.460 263 A N 5.454 128.186 122.820 -0.147 0.000 2.388 263 A HA 0.673 4.994 4.320 0.002 0.000 0.257 263 A C 0.170 177.799 177.584 0.074 0.000 1.095 263 A CA -0.422 51.513 52.037 -0.171 0.000 0.791 263 A CB 0.086 18.798 19.000 -0.480 0.000 1.029 263 A HN 0.926 nan 8.150 nan 0.000 0.489 264 I N 0.000 120.600 120.570 0.051 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.361 61.300 0.102 0.000 1.566 264 I CB 0.000 38.011 38.000 0.018 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494