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 2r94_1_A DATA FIRST_RESID 21 DATA SEQUENCE MEIVAPVITT FRGGRLDPEL FANHVKNITS KGVDVVFVAG TTGLGPALSL DATA SEQUENCE QEKMELTDAA TSAARRVIVQ VASLNADEAI ALAKYAESRG AEAVASLPPY DATA SEQUENCE YFPRLSERQI AKYFRDLcSA VSIPVFLYNY PAAVGRDVDA RAAKELGcIR DATA SEQUENCE GVKDTNESLA HTLAYKRYLP QARVYNGSDS LVFASFAVRL DGVVASSANY DATA SEQUENCE LPELLAGIRD AVAAGDIERA RSLQFLLDEI VESARHIGYA AAVYELVEIF DATA SEQUENCE QGYEAGEPRG PVYPLDPEEK AWLRAAVAKA KSQLRL 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.414 176.300 0.189 0.000 1.140 21 M CA 0.000 55.398 55.300 0.163 0.000 0.988 21 M CB 0.000 32.757 32.600 0.262 0.000 1.302 22 E N 2.378 122.752 120.200 0.290 0.000 2.242 22 E HA 0.649 4.999 4.350 0.001 0.000 0.275 22 E C -1.086 175.664 176.600 0.250 0.000 1.002 22 E CA -0.598 55.940 56.400 0.229 0.000 0.841 22 E CB 2.146 31.984 29.700 0.231 0.000 1.109 22 E HN 0.453 nan 8.360 nan 0.000 0.394 23 I N 2.862 123.511 120.570 0.131 0.000 2.328 23 I HA 0.200 4.371 4.170 0.001 0.000 0.287 23 I C -0.884 175.209 176.117 -0.040 0.000 1.012 23 I CA -0.714 60.635 61.300 0.082 0.000 1.195 23 I CB 1.121 39.164 38.000 0.072 0.000 1.350 23 I HN 0.146 nan 8.210 nan 0.000 0.464 24 V N 5.862 125.696 119.914 -0.133 0.000 2.398 24 V HA 0.556 4.676 4.120 0.001 0.000 0.286 24 V C 0.450 176.443 176.094 -0.168 0.000 1.026 24 V CA -0.631 61.549 62.300 -0.200 0.000 0.868 24 V CB 1.558 33.132 31.823 -0.416 0.000 0.982 24 V HN 0.792 nan 8.190 nan 0.000 0.443 25 A N 7.666 130.419 122.820 -0.111 0.000 2.260 25 A HA 0.729 5.049 4.320 0.001 0.000 0.308 25 A C -2.404 175.173 177.584 -0.011 0.000 1.254 25 A CA -1.675 50.311 52.037 -0.084 0.000 0.874 25 A CB 0.592 19.535 19.000 -0.095 0.000 1.153 25 A HN 0.610 nan 8.150 nan 0.000 0.527 26 P HA 0.150 nan 4.420 nan 0.000 0.266 26 P C -0.031 177.351 177.300 0.136 0.000 1.586 26 P CA 0.117 63.305 63.100 0.147 0.000 1.088 26 P CB 0.878 32.618 31.700 0.067 0.000 1.584 27 V N 6.134 126.133 119.914 0.142 0.000 2.775 27 V HA 0.144 4.264 4.120 0.001 0.000 0.299 27 V C 0.888 177.095 176.094 0.188 0.000 1.062 27 V CA -0.626 61.752 62.300 0.130 0.000 1.063 27 V CB 0.309 32.158 31.823 0.043 0.000 0.994 27 V HN 0.360 nan 8.190 nan 0.000 0.483 28 I N 3.273 123.926 120.570 0.139 0.000 2.779 28 I HA 0.371 4.541 4.170 0.001 0.000 0.285 28 I C 0.151 176.420 176.117 0.254 0.000 1.134 28 I CA -0.145 61.174 61.300 0.031 0.000 1.398 28 I CB 0.583 38.327 38.000 -0.426 0.000 1.404 28 I HN 0.463 nan 8.210 nan 0.000 0.587 29 T N 3.074 117.774 114.554 0.243 0.000 2.744 29 T HA 0.313 4.664 4.350 0.001 0.000 0.291 29 T C 0.285 175.097 174.700 0.186 0.000 0.957 29 T CA -0.478 61.719 62.100 0.161 0.000 1.002 29 T CB 0.608 69.488 68.868 0.020 0.000 0.919 29 T HN 0.802 nan 8.240 nan 0.000 0.468 30 T N 1.887 116.520 114.554 0.133 0.000 2.811 30 T HA 0.556 4.906 4.350 0.001 0.000 0.309 30 T C -0.206 174.481 174.700 -0.021 0.000 1.005 30 T CA -0.733 61.497 62.100 0.217 0.000 0.955 30 T CB -0.556 68.465 68.868 0.256 0.000 0.970 30 T HN 0.252 nan 8.240 nan 0.000 0.496 31 F N 2.220 122.246 119.950 0.128 0.000 2.389 31 F HA 0.605 5.132 4.527 0.001 0.000 0.337 31 F C 1.097 176.918 175.800 0.036 0.000 1.112 31 F CA -0.828 57.201 58.000 0.048 0.000 1.192 31 F CB 1.165 40.163 39.000 -0.002 0.000 1.185 31 F HN 0.508 nan 8.300 nan 0.000 0.552 32 R N 0.708 121.344 120.500 0.226 0.000 2.522 32 R HA 0.459 4.799 4.340 0.001 0.000 0.283 32 R C -0.037 176.336 176.300 0.121 0.000 1.074 32 R CA -0.110 56.072 56.100 0.137 0.000 0.925 32 R CB 1.666 32.026 30.300 0.099 0.000 1.205 32 R HN 0.895 nan 8.270 nan 0.000 0.436 33 G N 2.234 111.085 108.800 0.085 0.000 2.273 33 G HA2 -0.215 3.746 3.960 0.001 0.000 0.280 33 G HA3 -0.215 3.746 3.960 0.001 0.000 0.280 33 G C 0.827 175.768 174.900 0.068 0.000 1.047 33 G CA 0.718 45.855 45.100 0.062 0.000 0.869 33 G HN 1.637 nan 8.290 nan 0.000 0.502 34 G N -1.468 107.374 108.800 0.070 0.000 2.245 34 G HA2 -0.336 3.624 3.960 0.001 0.000 0.264 34 G HA3 -0.336 3.624 3.960 0.001 0.000 0.264 34 G C 0.546 175.542 174.900 0.161 0.000 0.985 34 G CA 1.437 46.553 45.100 0.027 0.000 0.625 34 G HN 1.073 nan 8.290 nan 0.000 0.536 35 R N -0.581 120.067 120.500 0.247 0.000 2.732 35 R HA 0.665 5.006 4.340 0.001 0.000 0.278 35 R C 0.126 176.585 176.300 0.265 0.000 0.976 35 R CA -1.057 55.208 56.100 0.276 0.000 0.963 35 R CB 1.133 31.506 30.300 0.120 0.000 1.150 35 R HN 0.159 nan 8.270 nan 0.000 0.478 36 L N 1.921 123.170 121.223 0.043 0.000 2.559 36 L HA -0.075 4.265 4.340 0.001 0.000 0.282 36 L C -0.267 176.539 176.870 -0.105 0.000 1.232 36 L CA 1.208 55.892 54.840 -0.261 0.000 0.885 36 L CB 0.290 42.171 42.059 -0.296 0.000 1.131 36 L HN 0.499 nan 8.230 nan 0.000 0.498 37 D N 6.248 126.592 120.400 -0.093 0.000 2.446 37 D HA 0.309 4.949 4.640 0.001 0.000 0.251 37 D C -2.645 173.671 176.300 0.027 0.000 1.137 37 D CA -1.919 52.080 54.000 -0.003 0.000 0.890 37 D CB 1.271 42.100 40.800 0.048 0.000 1.071 37 D HN 0.175 nan 8.370 nan 0.000 0.528 38 P HA 0.148 nan 4.420 nan 0.000 0.275 38 P C 0.318 177.680 177.300 0.103 0.000 1.228 38 P CA 0.209 63.348 63.100 0.065 0.000 0.786 38 P CB 1.662 33.369 31.700 0.011 0.000 0.927 39 E N -0.226 120.062 120.200 0.147 0.000 4.216 39 E HA -0.159 4.191 4.350 0.001 0.000 0.149 39 E C 1.611 178.251 176.600 0.065 0.000 0.900 39 E CA 0.981 57.430 56.400 0.081 0.000 2.729 39 E CB -1.794 27.936 29.700 0.050 0.000 1.510 39 E HN 0.361 nan 8.360 nan 0.000 0.639 40 L N 0.453 121.733 121.223 0.096 0.000 1.994 40 L HA -0.120 4.221 4.340 0.001 0.000 0.208 40 L C 2.529 179.487 176.870 0.145 0.000 1.071 40 L CA 2.137 57.041 54.840 0.105 0.000 0.745 40 L CB -0.495 41.645 42.059 0.134 0.000 0.892 40 L HN 0.118 nan 8.230 nan 0.000 0.431 41 F N 0.714 120.685 119.950 0.035 0.000 2.046 41 F HA -0.305 4.223 4.527 0.001 0.000 0.297 41 F C 2.490 178.320 175.800 0.050 0.000 1.123 41 F CA 1.715 59.750 58.000 0.059 0.000 1.199 41 F CB -0.411 38.597 39.000 0.013 0.000 0.972 41 F HN 0.024 nan 8.300 nan 0.000 0.474 42 A N -0.047 122.863 122.820 0.150 0.000 1.902 42 A HA -0.276 4.044 4.320 0.001 0.000 0.217 42 A C 1.993 179.519 177.584 -0.097 0.000 1.181 42 A CA 1.984 54.026 52.037 0.009 0.000 0.623 42 A CB -1.346 17.698 19.000 0.074 0.000 0.818 42 A HN 0.596 nan 8.150 nan 0.000 0.443 43 N N -0.927 117.717 118.700 -0.093 0.000 2.149 43 N HA -0.255 4.485 4.740 0.001 0.000 0.188 43 N C 1.658 176.992 175.510 -0.293 0.000 1.019 43 N CA 2.232 55.164 53.050 -0.197 0.000 0.857 43 N CB -0.384 37.965 38.487 -0.230 0.000 0.997 43 N HN 0.678 nan 8.380 nan 0.000 0.426 44 H N -0.498 118.368 119.070 -0.341 0.000 2.307 44 H HA 0.080 4.636 4.556 0.001 0.000 0.303 44 H C 1.924 177.115 175.328 -0.229 0.000 1.073 44 H CA 1.787 57.679 56.048 -0.259 0.000 1.338 44 H CB -0.558 29.140 29.762 -0.107 0.000 1.389 44 H HN 0.067 nan 8.280 nan 0.000 0.503 45 V N 0.833 120.467 119.914 -0.468 0.000 2.392 45 V HA -0.265 3.856 4.120 0.001 0.000 0.249 45 V C 2.290 178.207 176.094 -0.295 0.000 1.059 45 V CA 2.337 64.351 62.300 -0.477 0.000 1.051 45 V CB -0.410 31.138 31.823 -0.459 0.000 0.658 45 V HN 0.396 nan 8.190 nan 0.000 0.455 46 K N -0.080 120.186 120.400 -0.223 0.000 2.116 46 K HA -0.121 4.199 4.320 0.001 0.000 0.203 46 K C 2.061 178.582 176.600 -0.132 0.000 1.052 46 K CA 1.325 57.523 56.287 -0.149 0.000 0.952 46 K CB -0.261 32.169 32.500 -0.116 0.000 0.729 46 K HN 0.457 nan 8.250 nan 0.000 0.446 47 N N 1.729 120.340 118.700 -0.148 0.000 2.043 47 N HA -0.181 4.560 4.740 0.001 0.000 0.193 47 N C 1.686 177.163 175.510 -0.055 0.000 1.037 47 N CA 1.873 54.888 53.050 -0.059 0.000 0.851 47 N CB -0.103 38.410 38.487 0.042 0.000 1.027 47 N HN 0.284 nan 8.380 nan 0.000 0.422 48 I N -1.806 118.678 120.570 -0.144 0.000 2.353 48 I HA -0.086 4.084 4.170 0.001 0.000 0.248 48 I C 1.996 178.041 176.117 -0.120 0.000 1.119 48 I CA 1.676 62.891 61.300 -0.140 0.000 1.417 48 I CB -1.350 36.496 38.000 -0.257 0.000 1.078 48 I HN 0.184 nan 8.210 nan 0.000 0.421 49 T N -0.407 114.064 114.554 -0.139 0.000 2.881 49 T HA -0.163 4.188 4.350 0.001 0.000 0.270 49 T C 1.993 176.652 174.700 -0.068 0.000 1.068 49 T CA 1.514 63.555 62.100 -0.099 0.000 1.131 49 T CB -0.858 67.950 68.868 -0.100 0.000 0.871 49 T HN 0.603 nan 8.240 nan 0.000 0.479 50 S N 0.793 116.456 115.700 -0.061 0.000 2.603 50 S HA 0.106 4.576 4.470 0.001 0.000 0.229 50 S C 1.377 175.959 174.600 -0.029 0.000 0.972 50 S CA 0.067 58.243 58.200 -0.039 0.000 0.935 50 S CB -0.382 62.799 63.200 -0.031 0.000 0.769 50 S HN 0.632 nan 8.310 nan 0.000 0.536 51 K N 0.016 120.396 120.400 -0.034 0.000 2.564 51 K HA 0.381 4.702 4.320 0.001 0.000 0.205 51 K C 0.805 177.383 176.600 -0.037 0.000 1.053 51 K CA 0.260 56.532 56.287 -0.026 0.000 1.072 51 K CB 0.707 33.200 32.500 -0.011 0.000 0.822 51 K HN 0.417 nan 8.250 nan 0.000 0.497 52 G N 0.335 109.110 108.800 -0.043 0.000 2.255 52 G HA2 -0.208 3.753 3.960 0.001 0.000 0.196 52 G HA3 -0.208 3.753 3.960 0.001 0.000 0.196 52 G C 0.058 174.932 174.900 -0.044 0.000 0.998 52 G CA -0.483 44.591 45.100 -0.043 0.000 0.656 52 G HN 0.084 nan 8.290 nan 0.000 0.490 53 V N 2.539 122.419 119.914 -0.058 0.000 2.479 53 V HA 0.236 4.356 4.120 0.001 0.000 0.281 53 V C 1.118 177.180 176.094 -0.054 0.000 1.031 53 V CA 0.649 62.910 62.300 -0.064 0.000 1.038 53 V CB 1.319 33.084 31.823 -0.097 0.000 0.981 53 V HN 0.312 nan 8.190 nan 0.000 0.478 54 D N 3.200 123.578 120.400 -0.038 0.000 2.162 54 D HA 0.054 4.694 4.640 0.001 0.000 0.205 54 D C 0.341 176.621 176.300 -0.033 0.000 0.964 54 D CA 1.088 55.074 54.000 -0.025 0.000 0.847 54 D CB 0.710 41.512 40.800 0.003 0.000 0.988 54 D HN 0.393 nan 8.370 nan 0.000 0.480 55 V N 1.091 120.975 119.914 -0.049 0.000 2.876 55 V HA 0.323 4.444 4.120 0.001 0.000 0.312 55 V C -0.176 175.882 176.094 -0.060 0.000 1.085 55 V CA -0.895 61.373 62.300 -0.053 0.000 0.945 55 V CB 2.998 34.780 31.823 -0.069 0.000 1.017 55 V HN -0.258 nan 8.190 nan 0.000 0.428 56 V N 3.741 123.630 119.914 -0.042 0.000 2.398 56 V HA 0.436 4.556 4.120 0.001 0.000 0.286 56 V C -0.806 175.307 176.094 0.031 0.000 1.026 56 V CA -0.382 61.905 62.300 -0.022 0.000 0.868 56 V CB 1.454 33.252 31.823 -0.042 0.000 0.982 56 V HN 0.723 nan 8.190 nan 0.000 0.443 57 F N 5.835 125.717 119.950 -0.113 0.000 2.308 57 F HA 0.737 5.264 4.527 0.000 0.000 0.370 57 F C 0.155 175.935 175.800 -0.033 0.000 1.100 57 F CA -0.575 57.350 58.000 -0.126 0.000 1.108 57 F CB 0.853 39.730 39.000 -0.205 0.000 1.293 57 F HN 0.453 nan 8.300 nan 0.000 0.478 58 V N 4.784 124.583 119.914 -0.190 0.000 2.644 58 V HA 0.684 4.805 4.120 0.001 0.000 0.295 58 V C 0.899 176.908 176.094 -0.141 0.000 1.053 58 V CA -0.330 61.944 62.300 -0.043 0.000 0.987 58 V CB 1.088 32.921 31.823 0.018 0.000 1.006 58 V HN 1.532 nan 8.190 nan 0.000 0.472 59 A N 2.925 125.747 122.820 0.003 0.000 2.905 59 A HA 0.031 4.351 4.320 0.001 0.000 0.260 59 A C 1.206 178.839 177.584 0.081 0.000 1.398 59 A CA 1.240 53.294 52.037 0.028 0.000 0.840 59 A CB -1.733 17.260 19.000 -0.011 0.000 1.059 59 A HN 2.797 nan 8.150 nan 0.000 0.647 60 G N -1.718 107.176 108.800 0.156 0.000 2.611 60 G HA2 0.410 4.371 3.960 0.001 0.000 0.273 60 G HA3 0.410 4.371 3.960 0.001 0.000 0.273 60 G C 1.045 176.177 174.900 0.386 0.000 1.305 60 G CA 0.670 46.018 45.100 0.414 0.000 1.010 60 G HN 0.711 nan 8.290 nan 0.000 0.509 61 T N 0.032 114.889 114.554 0.504 0.000 2.684 61 T HA -0.158 4.192 4.350 0.001 0.000 0.267 61 T C 2.677 177.557 174.700 0.300 0.000 1.036 61 T CA 2.088 64.415 62.100 0.378 0.000 1.148 61 T CB -0.491 68.684 68.868 0.512 0.000 0.863 61 T HN 0.473 nan 8.240 nan 0.000 0.436 62 T N 0.963 115.692 114.554 0.291 0.000 2.803 62 T HA -0.027 4.324 4.350 0.001 0.000 0.269 62 T C 1.908 176.727 174.700 0.199 0.000 1.052 62 T CA 1.240 63.480 62.100 0.233 0.000 1.136 62 T CB -0.466 68.519 68.868 0.195 0.000 0.864 62 T HN 0.511 nan 8.240 nan 0.000 0.467 63 G N 0.509 109.439 108.800 0.216 0.000 3.314 63 G HA2 0.369 4.329 3.960 0.001 0.000 0.238 63 G HA3 0.369 4.329 3.960 0.001 0.000 0.238 63 G C 0.553 175.582 174.900 0.214 0.000 1.184 63 G CA -0.400 44.823 45.100 0.206 0.000 0.806 63 G HN 0.547 nan 8.290 nan 0.000 0.536 64 L N -1.053 120.302 121.223 0.220 0.000 4.040 64 L HA -0.248 4.093 4.340 0.001 0.000 0.410 64 L C 2.257 179.219 176.870 0.153 0.000 1.187 64 L CA -0.028 54.928 54.840 0.194 0.000 0.956 64 L CB -1.919 40.287 42.059 0.245 0.000 2.022 64 L HN 0.355 nan 8.230 nan 0.000 0.897 65 G N 1.037 109.926 108.800 0.148 0.000 2.599 65 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 65 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 65 G C -0.540 174.418 174.900 0.097 0.000 1.193 65 G CA 1.617 46.789 45.100 0.120 0.000 0.778 65 G HN 0.411 nan 8.290 nan 0.000 0.589 66 P HA 0.024 nan 4.420 nan 0.000 0.223 66 P C 1.551 178.901 177.300 0.084 0.000 1.144 66 P CA 1.608 64.736 63.100 0.047 0.000 0.783 66 P CB -0.026 31.577 31.700 -0.161 0.000 0.771 67 A N -1.782 121.080 122.820 0.071 0.000 2.275 67 A HA 0.142 4.463 4.320 0.001 0.000 0.212 67 A C 0.737 178.370 177.584 0.082 0.000 1.201 67 A CA 0.124 52.195 52.037 0.057 0.000 0.843 67 A CB -0.497 18.524 19.000 0.034 0.000 0.873 67 A HN 0.105 nan 8.150 nan 0.000 0.492 68 L N 1.412 122.698 121.223 0.105 0.000 2.325 68 L HA 0.329 4.669 4.340 0.001 0.000 0.279 68 L C 0.836 177.751 176.870 0.074 0.000 1.054 68 L CA -0.638 54.269 54.840 0.112 0.000 0.804 68 L CB 1.681 43.800 42.059 0.099 0.000 1.200 68 L HN 0.359 nan 8.230 nan 0.000 0.436 69 S N 1.780 117.516 115.700 0.060 0.000 2.600 69 S HA 0.060 4.531 4.470 0.001 0.000 0.265 69 S C 0.963 175.573 174.600 0.018 0.000 1.325 69 S CA -0.654 57.566 58.200 0.033 0.000 1.002 69 S CB 0.982 64.194 63.200 0.020 0.000 0.921 69 S HN 0.596 nan 8.310 nan 0.000 0.554 70 L N 1.252 122.478 121.223 0.005 0.000 2.051 70 L HA -0.197 4.144 4.340 0.001 0.000 0.214 70 L C 2.539 179.375 176.870 -0.056 0.000 1.076 70 L CA 2.023 56.852 54.840 -0.018 0.000 0.758 70 L CB -1.190 40.853 42.059 -0.026 0.000 0.890 70 L HN 0.887 nan 8.230 nan 0.000 0.433 71 Q N -0.847 118.919 119.800 -0.057 0.000 2.123 71 Q HA -0.170 4.171 4.340 0.001 0.000 0.199 71 Q C 2.092 178.048 176.000 -0.073 0.000 0.966 71 Q CA 1.554 57.305 55.803 -0.086 0.000 0.845 71 Q CB -0.096 28.602 28.738 -0.065 0.000 0.907 71 Q HN 0.665 nan 8.270 nan 0.000 0.439 72 E N 1.004 121.181 120.200 -0.037 0.000 2.077 72 E HA -0.181 4.169 4.350 0.001 0.000 0.193 72 E C 1.822 178.379 176.600 -0.071 0.000 0.989 72 E CA 0.997 57.372 56.400 -0.042 0.000 0.800 72 E CB 0.057 29.769 29.700 0.020 0.000 0.746 72 E HN 0.218 nan 8.360 nan 0.000 0.452 73 K N 0.242 120.616 120.400 -0.043 0.000 2.097 73 K HA -0.087 4.234 4.320 0.001 0.000 0.205 73 K C 2.150 178.729 176.600 -0.035 0.000 1.050 73 K CA 1.188 57.451 56.287 -0.039 0.000 0.938 73 K CB -0.081 32.416 32.500 -0.004 0.000 0.718 73 K HN 0.127 nan 8.250 nan 0.000 0.442 74 M N 0.820 120.381 119.600 -0.064 0.000 2.086 74 M HA -0.201 4.280 4.480 0.001 0.000 0.261 74 M C 1.882 178.189 176.300 0.011 0.000 1.067 74 M CA 1.730 56.989 55.300 -0.069 0.000 1.116 74 M CB -0.374 31.994 32.600 -0.386 0.000 1.348 74 M HN 0.128 nan 8.290 nan 0.000 0.407 75 E N 0.245 120.405 120.200 -0.066 0.000 2.118 75 E HA -0.218 4.133 4.350 0.001 0.000 0.195 75 E C 1.926 178.436 176.600 -0.151 0.000 0.992 75 E CA 1.021 57.371 56.400 -0.083 0.000 0.804 75 E CB -0.239 29.392 29.700 -0.115 0.000 0.741 75 E HN 0.274 nan 8.360 nan 0.000 0.458 76 L N 0.858 121.957 121.223 -0.206 0.000 2.072 76 L HA -0.111 4.230 4.340 0.001 0.000 0.205 76 L C 2.282 179.049 176.870 -0.172 0.000 1.079 76 L CA 1.817 56.443 54.840 -0.357 0.000 0.752 76 L CB -0.787 41.089 42.059 -0.305 0.000 0.906 76 L HN 0.061 nan 8.230 nan 0.000 0.436 77 T N -0.536 113.994 114.554 -0.040 0.000 2.684 77 T HA -0.187 4.164 4.350 0.001 0.000 0.267 77 T C 1.475 176.189 174.700 0.023 0.000 1.036 77 T CA 1.647 63.761 62.100 0.024 0.000 1.148 77 T CB -0.260 68.682 68.868 0.124 0.000 0.863 77 T HN 0.340 nan 8.240 nan 0.000 0.436 78 D N 1.159 121.592 120.400 0.056 0.000 2.117 78 D HA -0.020 4.621 4.640 0.001 0.000 0.197 78 D C 2.365 178.680 176.300 0.025 0.000 0.987 78 D CA 1.300 55.322 54.000 0.037 0.000 0.829 78 D CB -0.449 40.392 40.800 0.068 0.000 0.961 78 D HN 0.417 nan 8.370 nan 0.000 0.460 79 A N 1.008 123.825 122.820 -0.006 0.000 1.898 79 A HA 0.020 4.340 4.320 0.001 0.000 0.216 79 A C 2.305 180.036 177.584 0.245 0.000 1.181 79 A CA 2.044 54.125 52.037 0.074 0.000 0.620 79 A CB -0.610 18.360 19.000 -0.050 0.000 0.819 79 A HN 0.231 nan 8.150 nan 0.000 0.442 80 A N -0.101 122.888 122.820 0.281 0.000 1.873 80 A HA -0.100 4.221 4.320 0.001 0.000 0.215 80 A C 2.424 180.078 177.584 0.116 0.000 1.186 80 A CA 2.502 54.731 52.037 0.320 0.000 0.616 80 A CB -1.437 17.718 19.000 0.258 0.000 0.823 80 A HN 0.749 nan 8.150 nan 0.000 0.442 81 T N -1.579 113.009 114.554 0.056 0.000 2.962 81 T HA -0.087 4.263 4.350 0.001 0.000 0.270 81 T C 1.775 176.480 174.700 0.008 0.000 1.088 81 T CA 1.684 63.789 62.100 0.008 0.000 1.127 81 T CB -0.545 68.305 68.868 -0.030 0.000 0.883 81 T HN 0.568 nan 8.240 nan 0.000 0.493 82 S N 1.103 116.819 115.700 0.027 0.000 2.501 82 S HA 0.496 4.967 4.470 0.001 0.000 0.220 82 S C 2.170 176.781 174.600 0.018 0.000 0.997 82 S CA 0.121 58.331 58.200 0.017 0.000 0.919 82 S CB -0.208 63.005 63.200 0.022 0.000 0.778 82 S HN 0.653 nan 8.310 nan 0.000 0.523 83 A N 0.881 123.721 122.820 0.033 0.000 2.115 83 A HA 0.788 5.109 4.320 0.001 0.000 0.211 83 A C 0.961 178.528 177.584 -0.028 0.000 1.169 83 A CA 0.478 52.516 52.037 0.002 0.000 0.787 83 A CB -0.104 18.897 19.000 0.001 0.000 0.858 83 A HN 0.737 nan 8.150 nan 0.000 0.474 84 A N -1.131 121.678 122.820 -0.018 0.000 2.498 84 A HA 0.638 4.959 4.320 0.001 0.000 0.298 84 A C 0.583 178.152 177.584 -0.024 0.000 1.075 84 A CA -0.685 51.331 52.037 -0.034 0.000 0.714 84 A CB 0.856 19.825 19.000 -0.052 0.000 1.299 84 A HN 0.071 nan 8.150 nan 0.000 0.407 85 R N 0.291 120.775 120.500 -0.026 0.000 2.153 85 R HA 0.035 4.375 4.340 0.001 0.000 0.218 85 R C -0.161 176.128 176.300 -0.019 0.000 1.072 85 R CA 0.884 56.972 56.100 -0.020 0.000 0.990 85 R CB -0.087 30.203 30.300 -0.018 0.000 0.889 85 R HN 0.641 nan 8.270 nan 0.000 0.452 86 R N 0.754 121.241 120.500 -0.022 0.000 2.409 86 R HA 0.464 4.804 4.340 0.001 0.000 0.313 86 R C -1.167 175.114 176.300 -0.031 0.000 0.953 86 R CA -0.421 55.667 56.100 -0.020 0.000 0.849 86 R CB 2.568 32.862 30.300 -0.009 0.000 1.171 86 R HN -0.202 nan 8.270 nan 0.000 0.458 87 V N 5.250 125.140 119.914 -0.040 0.000 2.638 87 V HA 0.511 4.631 4.120 0.001 0.000 0.306 87 V C -0.200 175.838 176.094 -0.094 0.000 1.052 87 V CA -0.721 61.547 62.300 -0.053 0.000 0.885 87 V CB 2.304 34.105 31.823 -0.037 0.000 0.999 87 V HN 0.639 nan 8.190 nan 0.000 0.424 88 I N 4.205 124.695 120.570 -0.133 0.000 2.441 88 I HA 0.582 4.752 4.170 0.001 0.000 0.295 88 I C -0.751 175.173 176.117 -0.322 0.000 0.994 88 I CA -0.963 60.197 61.300 -0.234 0.000 1.144 88 I CB 2.230 40.072 38.000 -0.263 0.000 1.314 88 I HN 0.256 nan 8.210 nan 0.000 0.445 89 V N 5.272 125.013 119.914 -0.288 0.000 2.448 89 V HA 0.285 4.406 4.120 0.001 0.000 0.295 89 V C -0.101 175.811 176.094 -0.303 0.000 1.025 89 V CA -0.664 61.471 62.300 -0.275 0.000 0.859 89 V CB 1.730 33.481 31.823 -0.119 0.000 0.988 89 V HN 0.641 nan 8.190 nan 0.000 0.431 90 Q N 2.950 122.517 119.800 -0.390 0.000 2.274 90 Q HA 0.349 4.689 4.340 0.001 0.000 0.256 90 Q C 0.167 176.158 176.000 -0.015 0.000 0.927 90 Q CA -0.055 55.618 55.803 -0.218 0.000 0.939 90 Q CB 1.865 30.447 28.738 -0.259 0.000 1.201 90 Q HN 0.817 nan 8.270 nan 0.000 0.426 91 V N 0.722 120.690 119.914 0.089 0.000 3.432 91 V HA 0.522 4.642 4.120 0.001 0.000 0.298 91 V C 0.618 176.820 176.094 0.180 0.000 1.464 91 V CA 0.116 62.480 62.300 0.106 0.000 1.046 91 V CB 0.128 32.000 31.823 0.082 0.000 0.887 91 V HN 0.623 nan 8.190 nan 0.000 0.441 92 A N 0.989 123.958 122.820 0.250 0.000 2.520 92 A HA 0.641 4.961 4.320 0.001 0.000 0.235 92 A C 0.341 178.091 177.584 0.276 0.000 1.065 92 A CA 1.039 53.269 52.037 0.322 0.000 0.764 92 A CB 0.292 19.518 19.000 0.376 0.000 1.002 92 A HN 1.299 nan 8.150 nan 0.000 0.502 93 S N 0.739 116.570 115.700 0.219 0.000 2.537 93 S HA 0.434 4.904 4.470 0.001 0.000 0.271 93 S C 0.097 174.689 174.600 -0.014 0.000 1.148 93 S CA -0.694 57.586 58.200 0.134 0.000 0.868 93 S CB 0.636 63.903 63.200 0.111 0.000 1.115 93 S HN 0.636 nan 8.310 nan 0.000 0.461 94 L N 2.315 123.480 121.223 -0.097 0.000 2.610 94 L HA 0.247 4.588 4.340 0.001 0.000 0.232 94 L C 0.778 177.622 176.870 -0.043 0.000 1.149 94 L CA 0.209 54.965 54.840 -0.141 0.000 0.872 94 L CB -0.331 41.658 42.059 -0.117 0.000 0.992 94 L HN 0.516 nan 8.230 nan 0.000 0.447 95 N N 0.639 119.337 118.700 -0.003 0.000 2.501 95 N HA 0.254 4.994 4.740 0.001 0.000 0.245 95 N C 0.695 176.238 175.510 0.056 0.000 0.974 95 N CA 0.099 53.157 53.050 0.013 0.000 0.941 95 N CB 1.812 40.306 38.487 0.012 0.000 1.122 95 N HN 0.033 nan 8.380 nan 0.000 0.507 96 A N 3.273 126.142 122.820 0.081 0.000 2.019 96 A HA -0.130 4.191 4.320 0.001 0.000 0.219 96 A C 1.491 179.124 177.584 0.081 0.000 1.164 96 A CA 1.234 53.373 52.037 0.170 0.000 0.644 96 A CB -0.148 18.976 19.000 0.207 0.000 0.805 96 A HN 0.699 nan 8.150 nan 0.000 0.449 97 D N -0.027 120.398 120.400 0.041 0.000 2.182 97 D HA -0.150 4.491 4.640 0.001 0.000 0.201 97 D C 1.790 178.102 176.300 0.020 0.000 0.986 97 D CA 1.407 55.417 54.000 0.018 0.000 0.847 97 D CB -0.280 40.526 40.800 0.009 0.000 0.942 97 D HN 0.667 nan 8.370 nan 0.000 0.467 98 E N 0.544 120.764 120.200 0.032 0.000 2.152 98 E HA -0.058 4.293 4.350 0.001 0.000 0.192 98 E C 2.115 178.743 176.600 0.046 0.000 0.983 98 E CA 0.672 57.091 56.400 0.031 0.000 0.818 98 E CB 0.051 29.770 29.700 0.033 0.000 0.758 98 E HN 0.174 nan 8.360 nan 0.000 0.467 99 A N 1.349 124.213 122.820 0.074 0.000 1.873 99 A HA -0.162 4.159 4.320 0.001 0.000 0.215 99 A C 2.172 179.762 177.584 0.010 0.000 1.186 99 A CA 1.012 53.096 52.037 0.078 0.000 0.616 99 A CB -0.549 18.555 19.000 0.173 0.000 0.823 99 A HN 0.102 nan 8.150 nan 0.000 0.442 100 I N -0.111 120.447 120.570 -0.021 0.000 2.127 100 I HA -0.306 3.864 4.170 0.001 0.000 0.241 100 I C 3.019 179.141 176.117 0.007 0.000 1.075 100 I CA 1.176 62.459 61.300 -0.028 0.000 1.334 100 I CB -0.398 37.581 38.000 -0.035 0.000 1.040 100 I HN 0.355 nan 8.210 nan 0.000 0.405 101 A N 0.576 123.405 122.820 0.015 0.000 1.873 101 A HA -0.272 4.049 4.320 0.001 0.000 0.218 101 A C 2.272 179.888 177.584 0.054 0.000 1.193 101 A CA 2.152 54.204 52.037 0.025 0.000 0.629 101 A CB -1.011 17.992 19.000 0.005 0.000 0.826 101 A HN 0.425 nan 8.150 nan 0.000 0.447 102 L N -0.596 120.657 121.223 0.049 0.000 2.093 102 L HA 0.050 4.390 4.340 0.001 0.000 0.208 102 L C 2.644 179.576 176.870 0.103 0.000 1.085 102 L CA 1.971 56.861 54.840 0.083 0.000 0.755 102 L CB -0.803 41.290 42.059 0.057 0.000 0.904 102 L HN 0.360 nan 8.230 nan 0.000 0.435 103 A N -0.200 122.656 122.820 0.060 0.000 1.865 103 A HA -0.279 4.042 4.320 0.001 0.000 0.217 103 A C 2.351 179.963 177.584 0.047 0.000 1.191 103 A CA 2.248 54.310 52.037 0.041 0.000 0.623 103 A CB -0.577 18.433 19.000 0.018 0.000 0.826 103 A HN 0.505 nan 8.150 nan 0.000 0.444 104 K N -1.955 118.479 120.400 0.056 0.000 2.032 104 K HA -0.177 4.143 4.320 0.001 0.000 0.209 104 K C 2.016 178.664 176.600 0.079 0.000 1.048 104 K CA 1.741 58.061 56.287 0.055 0.000 0.927 104 K CB -0.424 32.110 32.500 0.058 0.000 0.712 104 K HN 0.564 nan 8.250 nan 0.000 0.441 105 Y N 1.460 121.754 120.300 -0.011 0.000 2.128 105 Y HA -0.307 4.244 4.550 0.001 0.000 0.284 105 Y C 2.254 178.143 175.900 -0.017 0.000 1.154 105 Y CA 1.549 59.641 58.100 -0.014 0.000 1.149 105 Y CB -0.539 37.912 38.460 -0.016 0.000 0.976 105 Y HN 0.077 nan 8.280 nan 0.000 0.505 106 A N -0.075 122.750 122.820 0.009 0.000 1.877 106 A HA -0.264 4.056 4.320 0.001 0.000 0.216 106 A C 2.244 179.764 177.584 -0.106 0.000 1.186 106 A CA 1.901 53.894 52.037 -0.073 0.000 0.620 106 A CB -1.003 17.989 19.000 -0.013 0.000 0.822 106 A HN 0.642 nan 8.150 nan 0.000 0.443 107 E N 0.375 120.539 120.200 -0.059 0.000 2.118 107 E HA -0.205 4.146 4.350 0.001 0.000 0.195 107 E C 2.080 178.627 176.600 -0.087 0.000 0.992 107 E CA 1.695 58.064 56.400 -0.053 0.000 0.804 107 E CB -0.136 29.552 29.700 -0.020 0.000 0.741 107 E HN 0.745 nan 8.360 nan 0.000 0.458 108 S N -0.308 115.314 115.700 -0.130 0.000 2.481 108 S HA 0.008 4.479 4.470 0.001 0.000 0.231 108 S C 1.647 176.124 174.600 -0.205 0.000 0.996 108 S CA 0.147 58.258 58.200 -0.149 0.000 0.942 108 S CB 0.045 63.157 63.200 -0.147 0.000 0.768 108 S HN 0.148 nan 8.310 nan 0.000 0.520 109 R N 0.899 121.234 120.500 -0.275 0.000 2.334 109 R HA 0.276 4.617 4.340 0.001 0.000 0.220 109 R C 1.466 177.686 176.300 -0.134 0.000 0.917 109 R CA 0.571 56.525 56.100 -0.243 0.000 1.073 109 R CB -0.523 29.581 30.300 -0.327 0.000 1.056 109 R HN 0.658 nan 8.270 nan 0.000 0.506 110 G N 0.405 109.142 108.800 -0.104 0.000 2.141 110 G HA2 -0.278 3.682 3.960 0.001 0.000 0.231 110 G HA3 -0.278 3.682 3.960 0.001 0.000 0.231 110 G C 0.320 175.188 174.900 -0.053 0.000 0.984 110 G CA 0.059 45.120 45.100 -0.064 0.000 0.660 110 G HN 0.536 nan 8.290 nan 0.000 0.525 111 A N 0.482 123.263 122.820 -0.064 0.000 2.531 111 A HA 0.529 4.850 4.320 0.001 0.000 0.236 111 A C 1.335 178.895 177.584 -0.040 0.000 1.062 111 A CA 1.160 53.162 52.037 -0.058 0.000 0.760 111 A CB 0.201 19.159 19.000 -0.070 0.000 0.995 111 A HN 1.132 nan 8.150 nan 0.000 0.501 112 E N 1.331 121.509 120.200 -0.036 0.000 2.442 112 E HA 0.394 4.744 4.350 0.001 0.000 0.195 112 E C 0.418 177.021 176.600 0.006 0.000 1.030 112 E CA 0.704 57.101 56.400 -0.006 0.000 0.869 112 E CB 0.042 29.748 29.700 0.011 0.000 0.857 112 E HN 0.890 nan 8.360 nan 0.000 0.505 113 A N 0.448 123.237 122.820 -0.052 0.000 2.601 113 A HA 0.530 4.850 4.320 0.001 0.000 0.291 113 A C -0.963 176.556 177.584 -0.108 0.000 1.075 113 A CA -0.440 51.565 52.037 -0.053 0.000 0.671 113 A CB 1.539 20.451 19.000 -0.146 0.000 1.277 113 A HN 0.361 nan 8.150 nan 0.000 0.417 114 V N -2.074 117.822 119.914 -0.031 0.000 2.815 114 V HA 1.022 5.142 4.120 0.001 0.000 0.314 114 V C 0.125 176.250 176.094 0.052 0.000 1.064 114 V CA -0.211 62.074 62.300 -0.026 0.000 0.952 114 V CB 1.135 32.976 31.823 0.030 0.000 1.020 114 V HN 2.344 nan 8.190 nan 0.000 0.439 115 A N 1.808 124.669 122.820 0.068 0.000 2.479 115 A HA 0.957 5.277 4.320 0.001 0.000 0.296 115 A C -0.443 177.346 177.584 0.342 0.000 1.121 115 A CA -0.369 51.839 52.037 0.285 0.000 0.743 115 A CB 2.018 21.217 19.000 0.331 0.000 1.323 115 A HN 1.619 nan 8.150 nan 0.000 0.415 116 S N 0.185 116.204 115.700 0.532 0.000 2.543 116 S HA 0.558 5.029 4.470 0.001 0.000 0.271 116 S C -0.810 174.168 174.600 0.630 0.000 1.148 116 S CA -0.597 57.920 58.200 0.529 0.000 0.914 116 S CB 0.499 63.975 63.200 0.460 0.000 1.096 116 S HN 0.713 nan 8.310 nan 0.000 0.471 117 L N 4.325 125.809 121.223 0.437 0.000 2.499 117 L HA 0.244 4.585 4.340 0.001 0.000 0.281 117 L C -1.935 175.156 176.870 0.368 0.000 1.234 117 L CA -1.297 53.698 54.840 0.258 0.000 0.839 117 L CB -0.013 42.077 42.059 0.053 0.000 1.104 117 L HN 0.486 nan 8.230 nan 0.000 0.500 118 P HA 0.114 nan 4.420 nan 0.000 0.272 118 P C -2.504 174.803 177.300 0.012 0.000 1.230 118 P CA -1.274 62.008 63.100 0.303 0.000 0.788 118 P CB -0.208 31.704 31.700 0.354 0.000 0.949 119 P HA -0.058 nan 4.420 nan 0.000 0.260 119 P C -0.762 176.508 177.300 -0.050 0.000 1.172 119 P CA 0.924 63.829 63.100 -0.325 0.000 0.760 119 P CB -0.341 31.172 31.700 -0.312 0.000 0.773 120 Y N 2.319 122.596 120.300 -0.037 0.000 2.732 120 Y HA 0.470 5.020 4.550 0.001 0.000 0.327 120 Y C 1.505 177.418 175.900 0.021 0.000 1.162 120 Y CA -1.183 56.905 58.100 -0.020 0.000 1.238 120 Y CB -0.161 38.266 38.460 -0.054 0.000 1.443 120 Y HN 0.450 nan 8.280 nan 0.000 0.584 121 Y N -0.930 119.370 120.300 -0.000 0.000 2.734 121 Y HA -0.383 4.167 4.550 0.001 0.000 0.481 121 Y C -0.431 175.276 175.900 -0.322 0.000 1.145 121 Y CA 1.047 58.995 58.100 -0.252 0.000 2.851 121 Y CB -1.793 36.349 38.460 -0.530 0.000 1.011 121 Y HN 0.538 nan 8.280 nan 0.000 0.572 122 F N 5.188 125.110 119.950 -0.047 0.000 2.502 122 F HA 0.352 4.879 4.527 0.001 0.000 0.371 122 F C -1.717 173.997 175.800 -0.143 0.000 1.083 122 F CA -1.550 56.398 58.000 -0.086 0.000 1.174 122 F CB -0.160 38.859 39.000 0.031 0.000 1.096 122 F HN -0.097 nan 8.300 nan 0.000 0.545 123 P HA 0.199 nan 4.420 nan 0.000 0.275 123 P C -0.436 176.880 177.300 0.025 0.000 1.228 123 P CA -0.447 62.630 63.100 -0.039 0.000 0.786 123 P CB 0.499 32.150 31.700 -0.081 0.000 0.927 124 R N 0.112 120.622 120.500 0.016 0.000 3.322 124 R HA -0.178 4.162 4.340 0.001 0.000 0.253 124 R C -0.016 176.303 176.300 0.031 0.000 0.987 124 R CA 0.008 56.121 56.100 0.022 0.000 0.666 124 R CB -2.203 28.105 30.300 0.013 0.000 1.072 124 R HN 0.462 nan 8.270 nan 0.000 0.447 125 L N 0.271 121.519 121.223 0.042 0.000 2.489 125 L HA -0.000 4.340 4.340 0.001 0.000 0.285 125 L C 1.478 178.365 176.870 0.029 0.000 1.259 125 L CA 0.680 55.537 54.840 0.029 0.000 0.828 125 L CB 0.229 42.307 42.059 0.031 0.000 1.094 125 L HN 0.375 nan 8.230 nan 0.000 0.524 126 S N -0.515 115.201 115.700 0.025 0.000 2.693 126 S HA 0.187 4.657 4.470 0.001 0.000 0.276 126 S C 0.646 175.275 174.600 0.048 0.000 1.192 126 S CA -0.790 57.428 58.200 0.031 0.000 0.994 126 S CB 1.580 64.794 63.200 0.023 0.000 1.012 126 S HN 0.637 nan 8.310 nan 0.000 0.550 127 E N 0.313 120.542 120.200 0.049 0.000 2.110 127 E HA -0.153 4.198 4.350 0.001 0.000 0.193 127 E C 2.211 178.856 176.600 0.076 0.000 0.988 127 E CA 0.745 57.183 56.400 0.065 0.000 0.804 127 E CB -0.107 29.623 29.700 0.050 0.000 0.745 127 E HN 0.640 nan 8.360 nan 0.000 0.458 128 R N 0.869 121.404 120.500 0.058 0.000 2.096 128 R HA -0.197 4.143 4.340 0.001 0.000 0.235 128 R C 2.085 178.428 176.300 0.073 0.000 1.127 128 R CA 1.603 57.739 56.100 0.060 0.000 0.968 128 R CB 0.033 30.358 30.300 0.041 0.000 0.861 128 R HN 0.239 nan 8.270 nan 0.000 0.440 129 Q N -0.087 119.751 119.800 0.063 0.000 2.119 129 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 129 Q C 2.115 178.184 176.000 0.114 0.000 0.972 129 Q CA 1.090 56.932 55.803 0.065 0.000 0.847 129 Q CB 0.061 28.815 28.738 0.026 0.000 0.903 129 Q HN 0.350 nan 8.270 nan 0.000 0.433 130 I N 0.776 121.428 120.570 0.136 0.000 2.226 130 I HA -0.214 3.957 4.170 0.001 0.000 0.245 130 I C 2.338 178.661 176.117 0.344 0.000 1.100 130 I CA 1.292 62.731 61.300 0.232 0.000 1.374 130 I CB -1.462 36.680 38.000 0.236 0.000 1.057 130 I HN 0.122 nan 8.210 nan 0.000 0.413 131 A N 1.056 124.023 122.820 0.245 0.000 1.898 131 A HA -0.241 4.080 4.320 0.001 0.000 0.216 131 A C 2.475 180.185 177.584 0.210 0.000 1.181 131 A CA 1.910 54.086 52.037 0.232 0.000 0.620 131 A CB -0.550 18.534 19.000 0.140 0.000 0.819 131 A HN 0.401 nan 8.150 nan 0.000 0.442 132 K N -1.759 118.735 120.400 0.157 0.000 2.057 132 K HA -0.202 4.119 4.320 0.001 0.000 0.207 132 K C 1.897 178.566 176.600 0.114 0.000 1.049 132 K CA 1.614 57.969 56.287 0.113 0.000 0.931 132 K CB -0.434 32.116 32.500 0.082 0.000 0.714 132 K HN 0.483 nan 8.250 nan 0.000 0.440 133 Y N 0.433 120.741 120.300 0.014 0.000 2.053 133 Y HA -0.290 4.260 4.550 0.001 0.000 0.277 133 Y C 1.671 177.515 175.900 -0.093 0.000 1.159 133 Y CA 2.192 60.239 58.100 -0.088 0.000 1.125 133 Y CB -0.494 37.849 38.460 -0.195 0.000 0.969 133 Y HN 0.044 nan 8.280 nan 0.000 0.492 134 F N -0.063 119.938 119.950 0.086 0.000 2.206 134 F HA -0.067 4.461 4.527 0.001 0.000 0.298 134 F C 2.483 178.260 175.800 -0.039 0.000 1.090 134 F CA 1.557 59.556 58.000 -0.002 0.000 1.323 134 F CB -0.459 38.622 39.000 0.135 0.000 1.028 134 F HN -0.084 nan 8.300 nan 0.000 0.492 135 R N 0.077 120.670 120.500 0.155 0.000 2.092 135 R HA -0.136 4.205 4.340 0.001 0.000 0.231 135 R C 1.667 177.977 176.300 0.016 0.000 1.119 135 R CA 1.465 57.617 56.100 0.087 0.000 0.970 135 R CB -0.423 29.928 30.300 0.085 0.000 0.864 135 R HN 0.161 nan 8.270 nan 0.000 0.440 136 D N 0.441 120.818 120.400 -0.037 0.000 2.178 136 D HA -0.135 4.505 4.640 0.001 0.000 0.201 136 D C 1.668 177.908 176.300 -0.100 0.000 0.980 136 D CA 0.834 54.793 54.000 -0.068 0.000 0.842 136 D CB -0.020 40.725 40.800 -0.092 0.000 0.948 136 D HN 0.025 nan 8.370 nan 0.000 0.472 137 L N 0.287 121.408 121.223 -0.170 0.000 2.056 137 L HA -0.113 4.228 4.340 0.001 0.000 0.207 137 L C 2.286 179.141 176.870 -0.024 0.000 1.078 137 L CA 1.215 55.965 54.840 -0.150 0.000 0.749 137 L CB -0.521 41.398 42.059 -0.233 0.000 0.901 137 L HN 0.109 nan 8.230 nan 0.000 0.433 138 c N -1.616 116.998 118.600 0.025 0.000 2.425 138 c HA -0.110 4.460 4.570 0.001 0.000 0.277 138 c C 2.864 176.973 174.090 0.031 0.000 1.280 138 c CA 1.026 57.386 56.329 0.052 0.000 1.744 138 c CB -1.073 41.481 42.510 0.073 0.000 1.989 138 c HN 0.536 nan 8.230 nan 0.000 0.491 139 S N 1.017 116.726 115.700 0.016 0.000 2.402 139 S HA -0.070 4.400 4.470 0.001 0.000 0.229 139 S C 2.091 176.696 174.600 0.008 0.000 1.021 139 S CA 1.228 59.435 58.200 0.012 0.000 0.974 139 S CB -0.315 62.889 63.200 0.006 0.000 0.800 139 S HN 0.740 nan 8.310 nan 0.000 0.484 140 A N 1.000 123.820 122.820 -0.001 0.000 2.066 140 A HA 0.277 4.598 4.320 0.001 0.000 0.218 140 A C 1.044 178.634 177.584 0.010 0.000 1.157 140 A CA 0.806 52.843 52.037 -0.000 0.000 0.670 140 A CB -0.263 18.728 19.000 -0.014 0.000 0.804 140 A HN 0.457 nan 8.150 nan 0.000 0.453 141 V N -4.748 115.177 119.914 0.018 0.000 3.102 141 V HA 0.664 4.784 4.120 0.001 0.000 0.312 141 V C 0.447 176.560 176.094 0.031 0.000 1.135 141 V CA 0.063 62.377 62.300 0.024 0.000 1.022 141 V CB 1.543 33.384 31.823 0.029 0.000 1.056 141 V HN 0.030 nan 8.190 nan 0.000 0.436 142 S N 1.793 117.510 115.700 0.028 0.000 2.486 142 S HA 0.306 4.777 4.470 0.001 0.000 0.220 142 S C 0.882 175.507 174.600 0.043 0.000 1.011 142 S CA 0.604 58.823 58.200 0.032 0.000 0.921 142 S CB -0.390 62.824 63.200 0.023 0.000 0.785 142 S HN 0.869 nan 8.310 nan 0.000 0.517 143 I N 0.634 121.230 120.570 0.045 0.000 2.882 143 I HA 0.331 4.502 4.170 0.001 0.000 0.286 143 I C -2.913 173.263 176.117 0.098 0.000 1.139 143 I CA -2.359 58.978 61.300 0.062 0.000 1.379 143 I CB -0.324 37.704 38.000 0.046 0.000 1.410 143 I HN -0.184 nan 8.210 nan 0.000 0.594 144 P HA 0.103 nan 4.420 nan 0.000 0.268 144 P C -0.700 176.766 177.300 0.277 0.000 1.205 144 P CA -0.124 63.102 63.100 0.209 0.000 0.771 144 P CB 0.724 32.611 31.700 0.311 0.000 0.858 145 V N 4.912 124.984 119.914 0.264 0.000 2.407 145 V HA 0.287 4.407 4.120 0.001 0.000 0.278 145 V C -0.020 176.337 176.094 0.437 0.000 1.037 145 V CA -0.186 62.306 62.300 0.320 0.000 0.900 145 V CB 0.024 31.986 31.823 0.232 0.000 0.983 145 V HN 0.338 nan 8.190 nan 0.000 0.459 146 F N 4.516 124.568 119.950 0.171 0.000 2.399 146 F HA 0.536 5.064 4.527 0.002 0.000 0.334 146 F C 0.068 176.000 175.800 0.219 0.000 1.097 146 F CA -1.289 56.812 58.000 0.168 0.000 1.076 146 F CB 1.561 40.693 39.000 0.219 0.000 1.162 146 F HN 0.316 nan 8.300 nan 0.000 0.495 147 L N 5.018 126.379 121.223 0.229 0.000 2.331 147 L HA 0.254 4.595 4.340 0.001 0.000 0.278 147 L C -1.260 175.818 176.870 0.346 0.000 1.106 147 L CA -0.316 54.624 54.840 0.167 0.000 0.824 147 L CB 0.168 42.134 42.059 -0.155 0.000 1.142 147 L HN 0.481 nan 8.230 nan 0.000 0.443 148 Y N 6.222 126.717 120.300 0.326 0.000 2.587 148 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 148 Y C -0.538 175.519 175.900 0.261 0.000 0.980 148 Y CA -1.337 56.942 58.100 0.298 0.000 1.272 148 Y CB 0.136 38.846 38.460 0.416 0.000 1.094 148 Y HN 0.815 nan 8.280 nan 0.000 0.503 149 N N 5.032 123.975 118.700 0.405 0.000 2.455 149 N HA 0.131 4.871 4.740 0.001 0.000 0.280 149 N C -1.945 173.729 175.510 0.273 0.000 1.055 149 N CA -0.027 53.183 53.050 0.267 0.000 0.961 149 N CB 0.616 39.264 38.487 0.267 0.000 1.121 149 N HN 0.605 nan 8.380 nan 0.000 0.476 150 Y N 6.313 126.610 120.300 -0.005 0.000 2.542 150 Y HA 0.363 4.914 4.550 0.001 0.000 0.316 150 Y C -2.350 173.523 175.900 -0.044 0.000 1.107 150 Y CA -2.161 55.916 58.100 -0.038 0.000 1.233 150 Y CB 0.774 39.116 38.460 -0.196 0.000 1.111 150 Y HN 0.500 nan 8.280 nan 0.000 0.613 151 P HA -0.128 nan 4.420 nan 0.000 0.218 151 P C 1.457 178.750 177.300 -0.012 0.000 1.148 151 P CA 2.381 65.520 63.100 0.066 0.000 0.822 151 P CB 0.324 32.040 31.700 0.027 0.000 0.784 152 A N -0.305 122.526 122.820 0.019 0.000 1.930 152 A HA -0.026 4.295 4.320 0.001 0.000 0.217 152 A C 2.255 179.668 177.584 -0.286 0.000 1.175 152 A CA 1.978 53.969 52.037 -0.077 0.000 0.627 152 A CB -1.379 17.661 19.000 0.067 0.000 0.815 152 A HN 0.219 nan 8.150 nan 0.000 0.443 153 A N -1.044 121.356 122.820 -0.699 0.000 1.911 153 A HA 0.212 4.533 4.320 0.001 0.000 0.212 153 A C 2.097 179.442 177.584 -0.399 0.000 1.189 153 A CA 1.305 52.909 52.037 -0.721 0.000 0.639 153 A CB -0.564 17.651 19.000 -1.308 0.000 0.839 153 A HN 0.312 nan 8.150 nan 0.000 0.449 154 V N -0.690 119.034 119.914 -0.316 0.000 2.719 154 V HA 0.154 4.274 4.120 0.001 0.000 0.252 154 V C 2.031 178.099 176.094 -0.043 0.000 1.065 154 V CA 1.463 63.697 62.300 -0.109 0.000 1.086 154 V CB -0.728 31.074 31.823 -0.035 0.000 0.700 154 V HN 1.093 nan 8.190 nan 0.000 0.467 155 G N 1.278 110.035 108.800 -0.071 0.000 2.179 155 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 155 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 155 G C 0.269 175.158 174.900 -0.018 0.000 0.977 155 G CA 0.397 45.463 45.100 -0.057 0.000 0.641 155 G HN 0.766 nan 8.290 nan 0.000 0.533 156 R N -0.903 119.605 120.500 0.013 0.000 2.710 156 R HA 0.699 5.039 4.340 0.001 0.000 0.270 156 R C -2.094 174.249 176.300 0.072 0.000 1.021 156 R CA -0.981 55.145 56.100 0.042 0.000 0.889 156 R CB 1.130 31.465 30.300 0.059 0.000 1.243 156 R HN 0.059 nan 8.270 nan 0.000 0.464 157 D N 0.774 121.225 120.400 0.085 0.000 2.256 157 D HA 0.364 5.005 4.640 0.001 0.000 0.246 157 D C -1.137 175.251 176.300 0.148 0.000 1.042 157 D CA -0.689 53.388 54.000 0.129 0.000 0.841 157 D CB 2.234 43.110 40.800 0.126 0.000 1.223 157 D HN 0.351 nan 8.370 nan 0.000 0.470 158 V N 4.918 124.946 119.914 0.190 0.000 2.257 158 V HA 0.214 4.334 4.120 0.001 0.000 0.269 158 V C -0.068 176.144 176.094 0.196 0.000 1.040 158 V CA -0.861 61.527 62.300 0.147 0.000 0.813 158 V CB 0.475 32.361 31.823 0.105 0.000 1.065 158 V HN 0.613 nan 8.190 nan 0.000 0.457 159 D N 3.908 124.350 120.400 0.070 0.000 2.393 159 D HA 0.294 4.935 4.640 0.001 0.000 0.246 159 D C 1.451 177.518 176.300 -0.389 0.000 1.275 159 D CA 0.126 54.008 54.000 -0.197 0.000 0.979 159 D CB 1.127 41.763 40.800 -0.274 0.000 1.101 159 D HN 0.303 nan 8.370 nan 0.000 0.505 160 A N 0.076 122.337 122.820 -0.932 0.000 1.892 160 A HA -0.260 4.060 4.320 0.001 0.000 0.218 160 A C 2.255 179.423 177.584 -0.693 0.000 1.188 160 A CA 2.324 53.860 52.037 -0.835 0.000 0.631 160 A CB -0.830 17.634 19.000 -0.893 0.000 0.822 160 A HN 0.661 nan 8.150 nan 0.000 0.447 161 R N -0.598 119.357 120.500 -0.908 0.000 2.080 161 R HA -0.131 4.210 4.340 0.001 0.000 0.236 161 R C 2.398 178.527 176.300 -0.285 0.000 1.137 161 R CA 1.645 57.322 56.100 -0.705 0.000 0.943 161 R CB -0.478 29.512 30.300 -0.517 0.000 0.846 161 R HN 0.459 nan 8.270 nan 0.000 0.431 162 A N 0.569 123.271 122.820 -0.197 0.000 1.908 162 A HA -0.154 4.167 4.320 0.001 0.000 0.218 162 A C 2.355 179.904 177.584 -0.058 0.000 1.181 162 A CA 1.856 53.843 52.037 -0.082 0.000 0.627 162 A CB -0.899 18.080 19.000 -0.036 0.000 0.818 162 A HN 0.566 nan 8.150 nan 0.000 0.445 163 A N -0.353 122.439 122.820 -0.046 0.000 1.940 163 A HA -0.190 4.131 4.320 0.001 0.000 0.219 163 A C 2.142 179.717 177.584 -0.016 0.000 1.176 163 A CA 2.021 54.045 52.037 -0.021 0.000 0.631 163 A CB -0.447 18.615 19.000 0.102 0.000 0.814 163 A HN 0.577 nan 8.150 nan 0.000 0.446 164 K N -0.042 120.349 120.400 -0.016 0.000 2.057 164 K HA -0.173 4.148 4.320 0.001 0.000 0.206 164 K C 1.792 178.404 176.600 0.021 0.000 1.050 164 K CA 1.590 57.894 56.287 0.028 0.000 0.935 164 K CB -0.201 32.352 32.500 0.088 0.000 0.715 164 K HN 0.643 nan 8.250 nan 0.000 0.439 165 E N 0.848 121.051 120.200 0.004 0.000 2.153 165 E HA -0.181 4.170 4.350 0.001 0.000 0.194 165 E C 2.085 178.700 176.600 0.025 0.000 0.988 165 E CA 0.922 57.332 56.400 0.016 0.000 0.811 165 E CB -0.132 29.573 29.700 0.009 0.000 0.746 165 E HN 0.322 nan 8.360 nan 0.000 0.466 166 L N -0.007 121.227 121.223 0.019 0.000 2.081 166 L HA -0.156 4.185 4.340 0.001 0.000 0.212 166 L C 1.831 178.728 176.870 0.044 0.000 1.080 166 L CA 1.206 56.070 54.840 0.039 0.000 0.754 166 L CB -0.714 41.352 42.059 0.011 0.000 0.893 166 L HN 0.399 nan 8.230 nan 0.000 0.433 167 G N -0.983 107.835 108.800 0.030 0.000 2.143 167 G HA2 -0.319 3.641 3.960 0.001 0.000 0.248 167 G HA3 -0.319 3.641 3.960 0.001 0.000 0.248 167 G C 0.565 175.486 174.900 0.034 0.000 0.991 167 G CA 0.264 45.383 45.100 0.032 0.000 0.689 167 G HN 0.598 nan 8.290 nan 0.000 0.522 168 c N -1.926 116.695 118.600 0.035 0.000 4.150 168 c HA 0.620 5.191 4.570 0.001 0.000 0.330 168 c C 0.556 174.668 174.090 0.037 0.000 1.905 168 c CA -1.164 55.190 56.329 0.042 0.000 1.724 168 c CB -0.599 41.947 42.510 0.061 0.000 3.096 168 c HN 0.316 nan 8.230 nan 0.000 0.601 169 I N 2.624 123.199 120.570 0.009 0.000 2.533 169 I HA 0.266 4.437 4.170 0.001 0.000 0.284 169 I C 1.105 177.190 176.117 -0.054 0.000 1.109 169 I CA 0.768 62.056 61.300 -0.021 0.000 1.412 169 I CB 0.240 38.194 38.000 -0.077 0.000 1.396 169 I HN 0.414 nan 8.210 nan 0.000 0.543 170 R N 3.377 123.831 120.500 -0.078 0.000 2.543 170 R HA 0.406 4.746 4.340 0.001 0.000 0.323 170 R C 0.386 176.451 176.300 -0.391 0.000 1.002 170 R CA -0.239 55.781 56.100 -0.133 0.000 1.106 170 R CB 1.043 31.330 30.300 -0.021 0.000 1.280 170 R HN 0.847 nan 8.270 nan 0.000 0.549 171 G N -0.257 108.164 108.800 -0.632 0.000 2.667 171 G HA2 0.446 4.406 3.960 0.001 0.000 0.294 171 G HA3 0.446 4.406 3.960 0.001 0.000 0.294 171 G C -1.718 172.705 174.900 -0.796 0.000 1.467 171 G CA -0.361 43.937 45.100 -1.338 0.000 0.852 171 G HN -0.069 nan 8.290 nan 0.000 0.521 172 V N 0.804 120.395 119.914 -0.537 0.000 2.686 172 V HA 0.593 4.714 4.120 0.001 0.000 0.306 172 V C -0.301 175.784 176.094 -0.016 0.000 1.065 172 V CA -0.986 61.134 62.300 -0.299 0.000 0.894 172 V CB 2.004 33.400 31.823 -0.711 0.000 1.004 172 V HN 0.855 nan 8.190 nan 0.000 0.424 173 K N 2.704 123.175 120.400 0.118 0.000 2.265 173 K HA 0.519 4.839 4.320 0.001 0.000 0.267 173 K C -1.340 175.300 176.600 0.067 0.000 0.994 173 K CA -0.452 55.870 56.287 0.059 0.000 0.860 173 K CB 1.267 33.659 32.500 -0.180 0.000 1.099 173 K HN 0.731 nan 8.250 nan 0.000 0.448 174 D N 3.079 123.498 120.400 0.032 0.000 2.441 174 D HA 0.154 4.795 4.640 0.001 0.000 0.231 174 D C -1.124 175.207 176.300 0.050 0.000 1.073 174 D CA -0.239 53.829 54.000 0.113 0.000 0.850 174 D CB 1.365 42.303 40.800 0.230 0.000 1.062 174 D HN 0.345 nan 8.370 nan 0.000 0.524 175 T N 4.753 119.317 114.554 0.017 0.000 2.997 175 T HA 0.309 4.659 4.350 0.001 0.000 0.311 175 T C -0.366 174.257 174.700 -0.128 0.000 1.079 175 T CA -0.480 61.502 62.100 -0.196 0.000 0.982 175 T CB -0.251 68.237 68.868 -0.633 0.000 1.032 175 T HN 0.256 nan 8.240 nan 0.000 0.581 176 N N 1.502 120.163 118.700 -0.066 0.000 2.371 176 N HA 0.132 4.873 4.740 0.001 0.000 0.280 176 N C 0.267 175.759 175.510 -0.029 0.000 1.084 176 N CA -0.466 52.560 53.050 -0.040 0.000 0.892 176 N CB 2.099 40.561 38.487 -0.042 0.000 1.653 176 N HN 0.225 nan 8.380 nan 0.000 0.480 177 E N 0.181 120.367 120.200 -0.025 0.000 2.371 177 E HA -0.020 4.330 4.350 0.001 0.000 0.194 177 E C -0.068 176.530 176.600 -0.003 0.000 1.012 177 E CA 0.382 56.774 56.400 -0.012 0.000 0.860 177 E CB 0.218 29.917 29.700 -0.003 0.000 0.811 177 E HN 0.365 nan 8.360 nan 0.000 0.502 178 S N 1.599 117.299 115.700 -0.001 0.000 2.681 178 S HA 0.078 4.548 4.470 0.001 0.000 0.313 178 S C 1.087 175.726 174.600 0.065 0.000 1.137 178 S CA -0.367 57.852 58.200 0.032 0.000 1.045 178 S CB -0.031 63.196 63.200 0.045 0.000 1.208 178 S HN 0.090 nan 8.310 nan 0.000 0.523 179 L N 6.127 127.367 121.223 0.029 0.000 2.081 179 L HA -0.037 4.304 4.340 0.001 0.000 0.212 179 L C 2.453 179.345 176.870 0.037 0.000 1.080 179 L CA 2.451 57.303 54.840 0.021 0.000 0.754 179 L CB -0.968 41.076 42.059 -0.026 0.000 0.893 179 L HN 0.740 nan 8.230 nan 0.000 0.433 180 A N -1.650 121.191 122.820 0.034 0.000 1.978 180 A HA -0.305 4.016 4.320 0.001 0.000 0.220 180 A C 2.375 179.979 177.584 0.034 0.000 1.170 180 A CA 1.860 53.911 52.037 0.025 0.000 0.636 180 A CB -1.015 17.996 19.000 0.018 0.000 0.810 180 A HN 0.729 nan 8.150 nan 0.000 0.448 181 H N -0.230 118.825 119.070 -0.024 0.000 2.363 181 H HA -0.071 4.486 4.556 0.002 0.000 0.301 181 H C 1.894 177.197 175.328 -0.040 0.000 1.074 181 H CA 1.950 57.964 56.048 -0.056 0.000 1.354 181 H CB -0.072 29.685 29.762 -0.009 0.000 1.397 181 H HN 0.439 nan 8.280 nan 0.000 0.516 182 T N 1.379 116.070 114.554 0.228 0.000 2.812 182 T HA -0.044 4.306 4.350 0.001 0.000 0.264 182 T C 2.438 177.238 174.700 0.168 0.000 1.042 182 T CA 0.832 63.105 62.100 0.289 0.000 1.140 182 T CB -0.199 68.786 68.868 0.195 0.000 0.870 182 T HN 0.191 nan 8.240 nan 0.000 0.445 183 L N 0.897 122.153 121.223 0.055 0.000 2.131 183 L HA -0.052 4.289 4.340 0.001 0.000 0.210 183 L C 2.964 179.833 176.870 -0.003 0.000 1.092 183 L CA 0.934 55.786 54.840 0.020 0.000 0.759 183 L CB -0.594 41.462 42.059 -0.005 0.000 0.903 183 L HN 0.243 nan 8.230 nan 0.000 0.435 184 A N -0.579 122.192 122.820 -0.082 0.000 1.986 184 A HA -0.257 4.063 4.320 0.001 0.000 0.220 184 A C 1.967 179.505 177.584 -0.076 0.000 1.171 184 A CA 1.576 53.547 52.037 -0.111 0.000 0.640 184 A CB -0.812 18.037 19.000 -0.253 0.000 0.811 184 A HN 0.426 nan 8.150 nan 0.000 0.451 185 Y N 0.240 120.522 120.300 -0.030 0.000 2.224 185 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 185 Y C 2.393 178.286 175.900 -0.011 0.000 1.146 185 Y CA 1.607 59.691 58.100 -0.026 0.000 1.182 185 Y CB -0.179 38.237 38.460 -0.072 0.000 0.983 185 Y HN 0.190 nan 8.280 nan 0.000 0.524 186 K N 0.190 120.658 120.400 0.114 0.000 2.147 186 K HA -0.208 4.112 4.320 0.001 0.000 0.205 186 K C 2.219 178.828 176.600 0.015 0.000 1.049 186 K CA 1.245 57.551 56.287 0.031 0.000 0.936 186 K CB -0.219 32.277 32.500 -0.007 0.000 0.722 186 K HN 0.334 nan 8.250 nan 0.000 0.446 187 R N 0.133 120.645 120.500 0.020 0.000 2.066 187 R HA -0.139 4.201 4.340 0.001 0.000 0.232 187 R C 1.770 178.007 176.300 -0.104 0.000 1.131 187 R CA 1.458 57.522 56.100 -0.060 0.000 0.955 187 R CB -0.173 30.075 30.300 -0.088 0.000 0.851 187 R HN 0.143 nan 8.270 nan 0.000 0.432 188 Y N -0.075 120.186 120.300 -0.064 0.000 2.475 188 Y HA 0.167 4.717 4.550 0.000 0.000 0.289 188 Y C 0.551 176.434 175.900 -0.028 0.000 1.121 188 Y CA 0.496 58.565 58.100 -0.052 0.000 1.257 188 Y CB 0.576 38.992 38.460 -0.073 0.000 1.026 188 Y HN -0.004 nan 8.280 nan 0.000 0.555 189 L N 1.205 122.502 121.223 0.123 0.000 2.529 189 L HA 0.269 4.609 4.340 0.001 0.000 0.246 189 L C -2.083 174.793 176.870 0.009 0.000 1.394 189 L CA -1.300 53.575 54.840 0.059 0.000 0.906 189 L CB 1.256 43.351 42.059 0.059 0.000 1.170 189 L HN -0.093 nan 8.230 nan 0.000 0.501 190 P HA -0.151 nan 4.420 nan 0.000 0.221 190 P C 1.140 178.419 177.300 -0.035 0.000 1.145 190 P CA 1.093 64.177 63.100 -0.027 0.000 0.795 190 P CB 0.304 31.984 31.700 -0.033 0.000 0.775 191 Q N -1.101 118.679 119.800 -0.034 0.000 2.402 191 Q HA 0.205 4.545 4.340 0.001 0.000 0.206 191 Q C 1.031 176.989 176.000 -0.070 0.000 0.919 191 Q CA 0.102 55.880 55.803 -0.041 0.000 0.923 191 Q CB -0.525 28.196 28.738 -0.027 0.000 1.048 191 Q HN 0.136 nan 8.270 nan 0.000 0.515 192 A N 1.657 124.422 122.820 -0.092 0.000 2.445 192 A HA 0.229 4.550 4.320 0.001 0.000 0.242 192 A C -0.097 177.352 177.584 -0.226 0.000 1.075 192 A CA -0.219 51.714 52.037 -0.172 0.000 0.777 192 A CB 0.161 19.052 19.000 -0.180 0.000 1.013 192 A HN 0.133 nan 8.150 nan 0.000 0.493 193 R N 0.888 121.195 120.500 -0.321 0.000 2.316 193 R HA 0.391 4.732 4.340 0.001 0.000 0.314 193 R C -1.007 174.944 176.300 -0.582 0.000 1.069 193 R CA -0.041 55.822 56.100 -0.395 0.000 0.959 193 R CB 0.699 30.852 30.300 -0.244 0.000 0.987 193 R HN 0.435 nan 8.270 nan 0.000 0.446 194 V N 5.160 124.739 119.914 -0.559 0.000 2.417 194 V HA 0.374 4.495 4.120 0.001 0.000 0.291 194 V C -0.904 174.868 176.094 -0.535 0.000 1.024 194 V CA -0.724 61.311 62.300 -0.442 0.000 0.861 194 V CB 1.036 32.743 31.823 -0.193 0.000 0.985 194 V HN 0.582 nan 8.190 nan 0.000 0.436 195 Y N 2.460 122.713 120.300 -0.078 0.000 2.499 195 Y HA 0.439 4.990 4.550 0.001 0.000 0.347 195 Y C 0.298 176.135 175.900 -0.106 0.000 0.987 195 Y CA -0.982 57.066 58.100 -0.086 0.000 1.044 195 Y CB 1.738 40.145 38.460 -0.089 0.000 1.245 195 Y HN 0.568 nan 8.280 nan 0.000 0.461 196 N N 0.596 119.318 118.700 0.037 0.000 2.456 196 N HA 0.262 5.003 4.740 0.001 0.000 0.288 196 N C 0.339 175.794 175.510 -0.093 0.000 1.059 196 N CA 0.020 53.052 53.050 -0.031 0.000 0.946 196 N CB 1.800 40.249 38.487 -0.063 0.000 1.150 196 N HN 1.009 nan 8.380 nan 0.000 0.479 197 G N 0.986 109.714 108.800 -0.119 0.000 3.337 197 G HA2 -0.007 3.954 3.960 0.001 0.000 0.246 197 G HA3 -0.007 3.954 3.960 0.001 0.000 0.246 197 G C 0.110 174.899 174.900 -0.185 0.000 1.131 197 G CA -0.133 44.847 45.100 -0.201 0.000 0.773 197 G HN 0.487 nan 8.290 nan 0.000 0.544 198 S N -0.073 115.541 115.700 -0.143 0.000 2.442 198 S HA 0.233 4.703 4.470 0.001 0.000 0.297 198 S C 0.823 175.364 174.600 -0.098 0.000 1.131 198 S CA -0.611 57.516 58.200 -0.121 0.000 1.092 198 S CB 1.117 64.261 63.200 -0.093 0.000 0.998 198 S HN 0.199 nan 8.310 nan 0.000 0.478 199 D N 3.122 123.472 120.400 -0.083 0.000 2.221 199 D HA -0.119 4.522 4.640 0.001 0.000 0.204 199 D C 1.749 178.039 176.300 -0.017 0.000 0.982 199 D CA 1.647 55.617 54.000 -0.049 0.000 0.857 199 D CB 0.039 40.828 40.800 -0.018 0.000 0.934 199 D HN 0.722 nan 8.370 nan 0.000 0.475 200 S N -0.277 115.416 115.700 -0.012 0.000 2.562 200 S HA 0.043 4.514 4.470 0.001 0.000 0.221 200 S C 1.672 176.290 174.600 0.030 0.000 0.975 200 S CA -0.007 58.214 58.200 0.034 0.000 0.918 200 S CB -0.033 63.190 63.200 0.039 0.000 0.772 200 S HN 0.188 nan 8.310 nan 0.000 0.531 201 L N 1.206 122.413 121.223 -0.026 0.000 2.818 201 L HA 0.340 4.680 4.340 0.001 0.000 0.243 201 L C 1.463 178.260 176.870 -0.121 0.000 1.185 201 L CA -0.129 54.671 54.840 -0.066 0.000 0.988 201 L CB 0.365 42.374 42.059 -0.084 0.000 1.292 201 L HN 0.141 nan 8.230 nan 0.000 0.519 202 V N 0.167 120.027 119.914 -0.090 0.000 2.343 202 V HA -0.308 3.812 4.120 0.001 0.000 0.247 202 V C 2.227 178.236 176.094 -0.141 0.000 1.051 202 V CA 2.096 64.281 62.300 -0.191 0.000 1.036 202 V CB -0.454 31.323 31.823 -0.075 0.000 0.654 202 V HN 0.539 nan 8.190 nan 0.000 0.451 203 F N 2.077 121.977 119.950 -0.084 0.000 2.075 203 F HA -0.091 4.437 4.527 0.001 0.000 0.297 203 F C 2.255 178.043 175.800 -0.019 0.000 1.113 203 F CA 1.480 59.480 58.000 0.000 0.000 1.218 203 F CB -1.077 37.889 39.000 -0.056 0.000 0.984 203 F HN 0.070 nan 8.300 nan 0.000 0.472 204 A N -0.197 122.357 122.820 -0.443 0.000 1.933 204 A HA -0.130 4.190 4.320 0.001 0.000 0.218 204 A C 2.372 179.776 177.584 -0.300 0.000 1.175 204 A CA 1.947 53.648 52.037 -0.561 0.000 0.628 204 A CB -1.261 17.511 19.000 -0.379 0.000 0.814 204 A HN 0.484 nan 8.150 nan 0.000 0.444 205 S N -0.668 114.872 115.700 -0.267 0.000 2.368 205 S HA -0.060 4.410 4.470 0.001 0.000 0.224 205 S C 1.543 176.040 174.600 -0.171 0.000 1.029 205 S CA 1.294 59.340 58.200 -0.257 0.000 0.988 205 S CB -0.480 62.492 63.200 -0.380 0.000 0.838 205 S HN 0.541 nan 8.310 nan 0.000 0.462 206 F N 1.967 121.907 119.950 -0.017 0.000 2.234 206 F HA 0.068 4.595 4.527 0.001 0.000 0.299 206 F C 2.502 178.293 175.800 -0.015 0.000 1.087 206 F CA 0.215 58.219 58.000 0.006 0.000 1.340 206 F CB -1.135 37.892 39.000 0.046 0.000 1.031 206 F HN 0.175 nan 8.300 nan 0.000 0.500 207 A N 0.133 123.006 122.820 0.088 0.000 1.898 207 A HA -0.095 4.226 4.320 0.001 0.000 0.216 207 A C 2.124 179.700 177.584 -0.014 0.000 1.181 207 A CA 1.843 53.888 52.037 0.012 0.000 0.620 207 A CB -1.230 17.663 19.000 -0.178 0.000 0.819 207 A HN 0.262 nan 8.150 nan 0.000 0.442 208 V N -4.069 115.816 119.914 -0.050 0.000 3.623 208 V HA 0.229 4.349 4.120 0.001 0.000 0.271 208 V C 0.614 176.702 176.094 -0.010 0.000 1.248 208 V CA 0.356 62.633 62.300 -0.039 0.000 1.156 208 V CB -1.300 30.485 31.823 -0.063 0.000 0.870 208 V HN 0.522 nan 8.190 nan 0.000 0.453 209 R N -0.083 120.432 120.500 0.025 0.000 3.267 209 R HA -0.125 4.215 4.340 0.001 0.000 0.254 209 R C -0.065 176.242 176.300 0.012 0.000 0.993 209 R CA 0.477 56.604 56.100 0.045 0.000 0.670 209 R CB -2.059 28.259 30.300 0.030 0.000 1.125 209 R HN 0.566 nan 8.270 nan 0.000 0.434 210 L N 0.283 121.503 121.223 -0.004 0.000 2.474 210 L HA 0.020 4.360 4.340 0.001 0.000 0.259 210 L C 1.872 178.725 176.870 -0.029 0.000 1.232 210 L CA -0.004 54.808 54.840 -0.047 0.000 0.821 210 L CB 0.264 42.281 42.059 -0.071 0.000 1.108 210 L HN 0.200 nan 8.230 nan 0.000 0.495 211 D N 0.274 120.590 120.400 -0.140 0.000 2.264 211 D HA 0.041 4.682 4.640 0.001 0.000 0.208 211 D C 0.661 177.010 176.300 0.083 0.000 0.966 211 D CA 1.007 54.924 54.000 -0.137 0.000 0.864 211 D CB 0.500 41.067 40.800 -0.389 0.000 0.933 211 D HN 0.697 nan 8.370 nan 0.000 0.499 212 G N -0.548 108.362 108.800 0.182 0.000 2.321 212 G HA2 0.360 4.320 3.960 0.001 0.000 0.296 212 G HA3 0.360 4.320 3.960 0.001 0.000 0.296 212 G C -1.585 173.470 174.900 0.259 0.000 1.287 212 G CA -0.222 45.138 45.100 0.434 0.000 0.846 212 G HN 0.114 nan 8.290 nan 0.000 0.508 213 V N -2.345 117.614 119.914 0.075 0.000 2.823 213 V HA 0.860 4.981 4.120 0.001 0.000 0.312 213 V C -0.444 175.542 176.094 -0.180 0.000 1.072 213 V CA -1.095 61.137 62.300 -0.113 0.000 0.937 213 V CB 1.673 33.312 31.823 -0.305 0.000 1.013 213 V HN 0.981 nan 8.190 nan 0.000 0.430 214 V N 3.498 123.257 119.914 -0.258 0.000 2.294 214 V HA 0.824 4.945 4.120 0.001 0.000 0.272 214 V C 0.553 176.490 176.094 -0.261 0.000 1.027 214 V CA 0.230 62.313 62.300 -0.361 0.000 0.823 214 V CB 0.557 32.011 31.823 -0.614 0.000 1.030 214 V HN 1.334 nan 8.190 nan 0.000 0.457 215 A N 3.186 125.893 122.820 -0.189 0.000 2.355 215 A HA 0.665 4.985 4.320 0.001 0.000 0.317 215 A C 1.024 178.545 177.584 -0.105 0.000 1.094 215 A CA 0.084 52.038 52.037 -0.138 0.000 0.764 215 A CB 1.742 20.668 19.000 -0.124 0.000 1.230 215 A HN 0.890 nan 8.150 nan 0.000 0.448 216 S N 1.193 116.876 115.700 -0.028 0.000 2.423 216 S HA -0.162 4.309 4.470 0.001 0.000 0.231 216 S C 1.670 176.212 174.600 -0.097 0.000 1.014 216 S CA 1.664 59.895 58.200 0.053 0.000 0.965 216 S CB -0.678 62.693 63.200 0.286 0.000 0.785 216 S HN 1.513 nan 8.310 nan 0.000 0.495 217 S N 1.861 117.397 115.700 -0.274 0.000 2.547 217 S HA 0.234 4.705 4.470 0.001 0.000 0.235 217 S C 1.814 176.020 174.600 -0.657 0.000 0.980 217 S CA 0.495 58.136 58.200 -0.931 0.000 0.941 217 S CB -0.671 62.174 63.200 -0.592 0.000 0.763 217 S HN 0.766 nan 8.310 nan 0.000 0.532 218 A N 2.544 125.175 122.820 -0.316 0.000 2.125 218 A HA -0.060 4.260 4.320 0.001 0.000 0.219 218 A C 2.154 179.633 177.584 -0.176 0.000 1.156 218 A CA 1.138 53.049 52.037 -0.210 0.000 0.671 218 A CB -0.571 18.348 19.000 -0.136 0.000 0.794 218 A HN 0.607 nan 8.150 nan 0.000 0.459 219 N N -0.998 117.610 118.700 -0.154 0.000 2.216 219 N HA -0.124 4.617 4.740 0.001 0.000 0.183 219 N C 1.490 177.098 175.510 0.163 0.000 1.017 219 N CA 1.997 55.096 53.050 0.082 0.000 0.861 219 N CB -0.247 38.362 38.487 0.203 0.000 0.986 219 N HN 0.862 nan 8.380 nan 0.000 0.428 220 Y N -1.593 118.761 120.300 0.089 0.000 2.498 220 Y HA 0.484 5.035 4.550 0.001 0.000 0.259 220 Y C 0.877 176.783 175.900 0.009 0.000 1.086 220 Y CA -0.167 57.990 58.100 0.095 0.000 1.287 220 Y CB 0.142 38.691 38.460 0.148 0.000 1.146 220 Y HN -0.209 nan 8.280 nan 0.000 0.523 221 L N 2.789 123.885 121.223 -0.212 0.000 2.861 221 L HA 0.347 4.687 4.340 0.001 0.000 0.290 221 L C -1.925 174.844 176.870 -0.168 0.000 1.346 221 L CA -1.315 53.411 54.840 -0.190 0.000 0.779 221 L CB 1.411 43.300 42.059 -0.282 0.000 1.143 221 L HN -0.111 nan 8.230 nan 0.000 0.548 222 P HA -0.201 nan 4.420 nan 0.000 0.218 222 P C 1.132 178.392 177.300 -0.065 0.000 1.149 222 P CA 1.296 64.340 63.100 -0.093 0.000 0.817 222 P CB 0.242 31.897 31.700 -0.074 0.000 0.785 223 E N 0.478 120.646 120.200 -0.053 0.000 2.268 223 E HA -0.134 4.217 4.350 0.001 0.000 0.195 223 E C 2.169 178.738 176.600 -0.051 0.000 0.995 223 E CA 0.556 56.930 56.400 -0.043 0.000 0.836 223 E CB -1.333 28.353 29.700 -0.024 0.000 0.763 223 E HN 0.292 nan 8.360 nan 0.000 0.491 224 L N 0.423 121.603 121.223 -0.071 0.000 2.109 224 L HA -0.063 4.277 4.340 0.001 0.000 0.207 224 L C 2.570 179.417 176.870 -0.038 0.000 1.086 224 L CA 0.736 55.536 54.840 -0.067 0.000 0.760 224 L CB -0.100 41.901 42.059 -0.098 0.000 0.910 224 L HN 0.070 nan 8.230 nan 0.000 0.437 225 L N -0.468 120.737 121.223 -0.031 0.000 2.056 225 L HA -0.156 4.184 4.340 0.001 0.000 0.207 225 L C 2.816 179.708 176.870 0.036 0.000 1.078 225 L CA 1.092 55.956 54.840 0.040 0.000 0.749 225 L CB -0.937 41.145 42.059 0.039 0.000 0.901 225 L HN 0.307 nan 8.230 nan 0.000 0.433 226 A N 0.554 123.359 122.820 -0.025 0.000 1.930 226 A HA -0.085 4.236 4.320 0.001 0.000 0.217 226 A C 2.420 179.953 177.584 -0.085 0.000 1.175 226 A CA 1.536 53.529 52.037 -0.074 0.000 0.627 226 A CB -1.162 17.800 19.000 -0.064 0.000 0.815 226 A HN 0.434 nan 8.150 nan 0.000 0.443 227 G N 0.161 108.927 108.800 -0.058 0.000 2.440 227 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 227 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 227 G C 1.515 176.377 174.900 -0.062 0.000 1.154 227 G CA 1.210 46.275 45.100 -0.059 0.000 0.767 227 G HN 0.490 nan 8.290 nan 0.000 0.552 228 I N -0.231 120.320 120.570 -0.031 0.000 2.233 228 I HA -0.084 4.087 4.170 0.001 0.000 0.243 228 I C 2.843 178.942 176.117 -0.029 0.000 1.093 228 I CA 0.988 62.294 61.300 0.010 0.000 1.380 228 I CB -0.259 37.825 38.000 0.139 0.000 1.067 228 I HN 0.117 nan 8.210 nan 0.000 0.413 229 R N 1.013 121.391 120.500 -0.203 0.000 2.081 229 R HA -0.201 4.139 4.340 0.001 0.000 0.235 229 R C 1.866 177.980 176.300 -0.310 0.000 1.131 229 R CA 1.956 57.684 56.100 -0.619 0.000 0.960 229 R CB -0.142 29.592 30.300 -0.943 0.000 0.856 229 R HN 0.289 nan 8.270 nan 0.000 0.436 230 D N 0.207 120.488 120.400 -0.197 0.000 2.123 230 D HA -0.149 4.491 4.640 0.001 0.000 0.196 230 D C 1.709 177.953 176.300 -0.093 0.000 0.992 230 D CA 1.609 55.532 54.000 -0.129 0.000 0.833 230 D CB -0.282 40.461 40.800 -0.095 0.000 0.954 230 D HN 0.390 nan 8.370 nan 0.000 0.455 231 A N 0.490 123.261 122.820 -0.081 0.000 1.898 231 A HA -0.119 4.202 4.320 0.001 0.000 0.216 231 A C 2.534 180.096 177.584 -0.037 0.000 1.181 231 A CA 1.186 53.184 52.037 -0.064 0.000 0.620 231 A CB -0.733 18.216 19.000 -0.085 0.000 0.819 231 A HN 0.145 nan 8.150 nan 0.000 0.442 232 V N -0.090 119.819 119.914 -0.010 0.000 2.343 232 V HA -0.237 3.883 4.120 0.001 0.000 0.247 232 V C 3.038 179.139 176.094 0.013 0.000 1.051 232 V CA 1.873 64.208 62.300 0.057 0.000 1.036 232 V CB -1.177 30.744 31.823 0.163 0.000 0.654 232 V HN 0.611 nan 8.190 nan 0.000 0.451 233 A N 0.041 122.837 122.820 -0.040 0.000 1.933 233 A HA -0.072 4.248 4.320 0.001 0.000 0.218 233 A C 2.291 179.858 177.584 -0.028 0.000 1.175 233 A CA 1.825 53.836 52.037 -0.042 0.000 0.628 233 A CB -0.635 18.320 19.000 -0.076 0.000 0.814 233 A HN 0.591 nan 8.150 nan 0.000 0.444 234 A N -1.768 121.033 122.820 -0.031 0.000 2.209 234 A HA 0.371 4.691 4.320 0.001 0.000 0.212 234 A C 1.904 179.480 177.584 -0.013 0.000 1.158 234 A CA 1.309 53.331 52.037 -0.025 0.000 0.742 234 A CB -1.040 17.941 19.000 -0.032 0.000 0.790 234 A HN 1.909 nan 8.150 nan 0.000 0.472 235 G N -0.602 108.196 108.800 -0.002 0.000 2.148 235 G HA2 -0.263 3.697 3.960 0.001 0.000 0.254 235 G HA3 -0.263 3.697 3.960 0.001 0.000 0.254 235 G C 0.105 175.006 174.900 0.002 0.000 0.981 235 G CA 0.419 45.524 45.100 0.009 0.000 0.670 235 G HN 0.525 nan 8.290 nan 0.000 0.528 236 D N 1.016 121.407 120.400 -0.016 0.000 2.619 236 D HA 0.324 4.964 4.640 0.001 0.000 0.224 236 D C 1.957 178.217 176.300 -0.066 0.000 1.133 236 D CA -0.718 53.259 54.000 -0.039 0.000 1.017 236 D CB -0.361 40.409 40.800 -0.050 0.000 1.077 236 D HN 0.167 nan 8.370 nan 0.000 0.503 237 I N 1.366 121.911 120.570 -0.042 0.000 2.361 237 I HA -0.201 3.969 4.170 0.001 0.000 0.251 237 I C 1.747 177.725 176.117 -0.232 0.000 1.133 237 I CA 0.846 62.097 61.300 -0.082 0.000 1.413 237 I CB -0.451 37.587 38.000 0.063 0.000 1.073 237 I HN 0.240 nan 8.210 nan 0.000 0.424 238 E N 0.610 120.723 120.200 -0.145 0.000 2.051 238 E HA -0.212 4.138 4.350 0.001 0.000 0.192 238 E C 2.315 178.790 176.600 -0.210 0.000 0.991 238 E CA 1.112 57.417 56.400 -0.158 0.000 0.799 238 E CB -0.338 29.315 29.700 -0.078 0.000 0.748 238 E HN 0.337 nan 8.360 nan 0.000 0.449 239 R N 0.280 120.676 120.500 -0.173 0.000 2.066 239 R HA -0.086 4.255 4.340 0.001 0.000 0.232 239 R C 2.188 178.334 176.300 -0.256 0.000 1.131 239 R CA 1.330 57.328 56.100 -0.168 0.000 0.955 239 R CB -0.293 29.940 30.300 -0.112 0.000 0.851 239 R HN 0.215 nan 8.270 nan 0.000 0.432 240 A N 1.218 123.842 122.820 -0.328 0.000 1.873 240 A HA -0.259 4.061 4.320 0.001 0.000 0.218 240 A C 2.233 179.369 177.584 -0.746 0.000 1.193 240 A CA 1.845 53.611 52.037 -0.451 0.000 0.629 240 A CB -0.694 18.034 19.000 -0.454 0.000 0.826 240 A HN 0.437 nan 8.150 nan 0.000 0.447 241 R N -0.720 119.123 120.500 -1.094 0.000 2.081 241 R HA -0.111 4.229 4.340 0.001 0.000 0.235 241 R C 2.563 178.324 176.300 -0.898 0.000 1.131 241 R CA 1.703 57.078 56.100 -1.209 0.000 0.960 241 R CB -0.347 29.358 30.300 -0.991 0.000 0.856 241 R HN 0.539 nan 8.270 nan 0.000 0.436 242 S N 0.119 115.517 115.700 -0.504 0.000 2.382 242 S HA -0.080 4.391 4.470 0.001 0.000 0.228 242 S C 1.912 176.421 174.600 -0.151 0.000 1.027 242 S CA 1.028 59.087 58.200 -0.235 0.000 0.991 242 S CB -0.139 62.991 63.200 -0.117 0.000 0.823 242 S HN 0.367 nan 8.310 nan 0.000 0.469 243 L N 0.890 122.000 121.223 -0.188 0.000 2.072 243 L HA -0.049 4.292 4.340 0.001 0.000 0.205 243 L C 2.882 179.707 176.870 -0.076 0.000 1.079 243 L CA 1.401 56.180 54.840 -0.101 0.000 0.752 243 L CB -0.617 41.383 42.059 -0.098 0.000 0.906 243 L HN 0.356 nan 8.230 nan 0.000 0.436 244 Q N 0.165 119.872 119.800 -0.156 0.000 2.112 244 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 244 Q C 1.958 178.011 176.000 0.089 0.000 0.987 244 Q CA 2.114 57.879 55.803 -0.063 0.000 0.858 244 Q CB -0.248 28.409 28.738 -0.135 0.000 0.905 244 Q HN 0.333 nan 8.270 nan 0.000 0.420 245 F N -0.564 119.388 119.950 0.003 0.000 2.206 245 F HA -0.045 4.482 4.527 0.001 0.000 0.298 245 F C 1.914 177.727 175.800 0.020 0.000 1.090 245 F CA 0.499 58.510 58.000 0.017 0.000 1.323 245 F CB -1.087 37.917 39.000 0.007 0.000 1.028 245 F HN 0.178 nan 8.300 nan 0.000 0.492 246 L N -0.019 121.316 121.223 0.187 0.000 2.012 246 L HA -0.194 4.147 4.340 0.001 0.000 0.210 246 L C 2.321 179.253 176.870 0.104 0.000 1.073 246 L CA 1.451 56.358 54.840 0.111 0.000 0.748 246 L CB -1.102 40.992 42.059 0.058 0.000 0.891 246 L HN 0.140 nan 8.230 nan 0.000 0.431 247 L N -0.425 120.853 121.223 0.091 0.000 2.042 247 L HA -0.227 4.114 4.340 0.001 0.000 0.210 247 L C 2.062 179.017 176.870 0.142 0.000 1.076 247 L CA 1.959 56.859 54.840 0.099 0.000 0.749 247 L CB -1.172 40.928 42.059 0.069 0.000 0.893 247 L HN 0.330 nan 8.230 nan 0.000 0.432 248 D N -0.191 120.302 120.400 0.155 0.000 2.123 248 D HA -0.206 4.435 4.640 0.001 0.000 0.196 248 D C 2.101 178.478 176.300 0.127 0.000 0.992 248 D CA 1.579 55.667 54.000 0.147 0.000 0.833 248 D CB -0.041 40.869 40.800 0.184 0.000 0.954 248 D HN 0.547 nan 8.370 nan 0.000 0.455 249 E N 0.035 120.307 120.200 0.120 0.000 2.077 249 E HA -0.118 4.232 4.350 0.001 0.000 0.193 249 E C 2.333 179.005 176.600 0.121 0.000 0.989 249 E CA 0.519 56.977 56.400 0.097 0.000 0.800 249 E CB -0.025 29.722 29.700 0.079 0.000 0.746 249 E HN 0.304 nan 8.360 nan 0.000 0.452 250 I N 0.412 121.070 120.570 0.147 0.000 2.202 250 I HA -0.251 3.920 4.170 0.001 0.000 0.242 250 I C 2.311 178.561 176.117 0.222 0.000 1.091 250 I CA 0.707 62.116 61.300 0.182 0.000 1.368 250 I CB -0.181 37.942 38.000 0.205 0.000 1.058 250 I HN -0.007 nan 8.210 nan 0.000 0.410 251 V N 0.745 120.805 119.914 0.244 0.000 2.287 251 V HA -0.326 3.795 4.120 0.001 0.000 0.248 251 V C 2.370 178.601 176.094 0.229 0.000 1.053 251 V CA 2.069 64.532 62.300 0.272 0.000 1.027 251 V CB -0.696 31.222 31.823 0.158 0.000 0.646 251 V HN 0.432 nan 8.190 nan 0.000 0.447 252 E N 0.073 120.375 120.200 0.171 0.000 2.049 252 E HA -0.215 4.136 4.350 0.001 0.000 0.198 252 E C 2.425 179.171 176.600 0.242 0.000 1.007 252 E CA 1.794 58.294 56.400 0.166 0.000 0.809 252 E CB -0.280 29.489 29.700 0.116 0.000 0.749 252 E HN 0.541 nan 8.360 nan 0.000 0.450 253 S N 0.445 116.292 115.700 0.245 0.000 2.359 253 S HA -0.270 4.200 4.470 0.001 0.000 0.223 253 S C 2.101 176.982 174.600 0.468 0.000 1.039 253 S CA 1.256 59.667 58.200 0.352 0.000 1.042 253 S CB -0.369 62.933 63.200 0.171 0.000 0.915 253 S HN 0.442 nan 8.310 nan 0.000 0.439 254 A N 1.563 124.601 122.820 0.363 0.000 1.972 254 A HA -0.070 4.250 4.320 0.001 0.000 0.219 254 A C 2.111 179.942 177.584 0.412 0.000 1.169 254 A CA 1.051 53.303 52.037 0.359 0.000 0.635 254 A CB -0.417 18.762 19.000 0.300 0.000 0.810 254 A HN 0.376 nan 8.150 nan 0.000 0.446 255 R N -1.615 119.134 120.500 0.416 0.000 2.148 255 R HA -0.145 4.196 4.340 0.001 0.000 0.227 255 R C 2.055 178.495 176.300 0.233 0.000 1.103 255 R CA 1.462 57.749 56.100 0.312 0.000 0.983 255 R CB -0.450 29.966 30.300 0.193 0.000 0.874 255 R HN 0.806 nan 8.270 nan 0.000 0.451 256 H N 1.386 120.553 119.070 0.160 0.000 2.389 256 H HA -0.027 4.529 4.556 0.001 0.000 0.299 256 H C 1.681 176.976 175.328 -0.055 0.000 1.081 256 H CA 1.616 57.695 56.048 0.052 0.000 1.345 256 H CB 0.066 29.878 29.762 0.084 0.000 1.393 256 H HN 0.243 nan 8.280 nan 0.000 0.520 257 I N -3.066 117.470 120.570 -0.057 0.000 3.928 257 I HA 0.414 4.585 4.170 0.001 0.000 0.335 257 I C 0.357 176.453 176.117 -0.036 0.000 1.325 257 I CA 0.236 61.444 61.300 -0.153 0.000 1.107 257 I CB 0.539 38.507 38.000 -0.053 0.000 1.014 257 I HN 0.321 nan 8.210 nan 0.000 0.400 258 G N 1.540 110.366 108.800 0.043 0.000 3.017 258 G HA2 -0.254 3.706 3.960 0.001 0.000 0.680 258 G HA3 -0.254 3.706 3.960 0.001 0.000 0.680 258 G C -0.339 174.651 174.900 0.151 0.000 1.179 258 G CA -0.220 44.933 45.100 0.088 0.000 1.142 258 G HN 0.287 nan 8.290 nan 0.000 0.489 259 Y N 2.172 122.533 120.300 0.101 0.000 2.163 259 Y HA 0.104 4.655 4.550 0.001 0.000 0.288 259 Y C 2.800 178.795 175.900 0.159 0.000 1.136 259 Y CA 3.053 61.232 58.100 0.132 0.000 1.147 259 Y CB -0.188 38.355 38.460 0.138 0.000 0.987 259 Y HN 0.945 nan 8.280 nan 0.000 0.509 260 A N 0.411 123.340 122.820 0.181 0.000 1.917 260 A HA -0.220 4.101 4.320 0.001 0.000 0.219 260 A C 2.332 180.021 177.584 0.176 0.000 1.182 260 A CA 2.252 54.387 52.037 0.164 0.000 0.633 260 A CB -1.464 17.657 19.000 0.202 0.000 0.819 260 A HN 0.609 nan 8.150 nan 0.000 0.448 261 A N -1.081 121.821 122.820 0.137 0.000 2.072 261 A HA 0.445 4.765 4.320 0.001 0.000 0.216 261 A C 2.279 179.959 177.584 0.159 0.000 1.156 261 A CA 1.347 53.479 52.037 0.159 0.000 0.701 261 A CB -0.555 18.481 19.000 0.060 0.000 0.816 261 A HN 0.945 nan 8.150 nan 0.000 0.458 262 A N -0.395 122.436 122.820 0.018 0.000 2.016 262 A HA 0.151 4.472 4.320 0.001 0.000 0.217 262 A C 2.049 179.551 177.584 -0.136 0.000 1.162 262 A CA 1.207 53.218 52.037 -0.044 0.000 0.662 262 A CB -0.691 18.275 19.000 -0.056 0.000 0.812 262 A HN 0.302 nan 8.150 nan 0.000 0.450 263 V N -0.845 118.914 119.914 -0.258 0.000 2.317 263 V HA -0.385 3.735 4.120 0.001 0.000 0.251 263 V C 2.344 178.376 176.094 -0.102 0.000 1.065 263 V CA 2.405 64.570 62.300 -0.224 0.000 1.049 263 V CB -1.265 30.429 31.823 -0.216 0.000 0.651 263 V HN 0.699 nan 8.190 nan 0.000 0.450 264 Y N 0.293 120.560 120.300 -0.055 0.000 2.145 264 Y HA -0.245 4.306 4.550 0.001 0.000 0.286 264 Y C 2.653 178.519 175.900 -0.057 0.000 1.145 264 Y CA 1.919 59.998 58.100 -0.034 0.000 1.148 264 Y CB -0.421 38.037 38.460 -0.003 0.000 0.981 264 Y HN 0.248 nan 8.280 nan 0.000 0.507 265 E N 0.675 120.939 120.200 0.105 0.000 2.110 265 E HA -0.168 4.182 4.350 0.001 0.000 0.193 265 E C 1.914 178.472 176.600 -0.070 0.000 0.988 265 E CA 1.226 57.632 56.400 0.010 0.000 0.804 265 E CB -0.510 29.196 29.700 0.009 0.000 0.745 265 E HN 0.461 nan 8.360 nan 0.000 0.458 266 L N -0.529 120.621 121.223 -0.122 0.000 2.083 266 L HA -0.185 4.155 4.340 0.001 0.000 0.209 266 L C 2.411 179.310 176.870 0.048 0.000 1.083 266 L CA 0.933 55.683 54.840 -0.151 0.000 0.752 266 L CB -0.545 41.153 42.059 -0.601 0.000 0.899 266 L HN 0.094 nan 8.230 nan 0.000 0.433 267 V N 0.103 120.047 119.914 0.051 0.000 2.287 267 V HA -0.301 3.820 4.120 0.001 0.000 0.248 267 V C 2.450 178.456 176.094 -0.147 0.000 1.053 267 V CA 2.065 64.379 62.300 0.022 0.000 1.027 267 V CB -0.602 31.174 31.823 -0.079 0.000 0.646 267 V HN 0.512 nan 8.190 nan 0.000 0.447 268 E N -0.051 120.066 120.200 -0.139 0.000 2.051 268 E HA -0.199 4.151 4.350 0.001 0.000 0.192 268 E C 2.217 178.712 176.600 -0.175 0.000 0.991 268 E CA 1.596 57.895 56.400 -0.167 0.000 0.799 268 E CB -0.297 29.355 29.700 -0.081 0.000 0.748 268 E HN 0.551 nan 8.360 nan 0.000 0.449 269 I N 0.316 120.764 120.570 -0.205 0.000 2.163 269 I HA -0.271 3.899 4.170 0.001 0.000 0.243 269 I C 2.035 177.927 176.117 -0.375 0.000 1.085 269 I CA 1.378 62.466 61.300 -0.354 0.000 1.347 269 I CB -0.161 37.488 38.000 -0.585 0.000 1.044 269 I HN 0.003 nan 8.210 nan 0.000 0.408 270 F N -0.468 119.447 119.950 -0.058 0.000 2.569 270 F HA 0.000 4.528 4.527 0.001 0.000 0.295 270 F C 2.343 178.115 175.800 -0.047 0.000 1.115 270 F CA 0.641 58.631 58.000 -0.016 0.000 1.450 270 F CB -0.062 38.978 39.000 0.067 0.000 1.107 270 F HN 0.030 nan 8.300 nan 0.000 0.563 271 Q N -0.953 118.844 119.800 -0.006 0.000 2.322 271 Q HA 0.311 4.651 4.340 0.001 0.000 0.250 271 Q C 1.646 177.515 176.000 -0.219 0.000 0.853 271 Q CA 0.884 56.613 55.803 -0.123 0.000 0.951 271 Q CB 0.730 29.275 28.738 -0.321 0.000 1.114 271 Q HN 0.343 nan 8.270 nan 0.000 0.523 272 G N 1.388 110.035 108.800 -0.255 0.000 2.132 272 G HA2 -0.261 3.700 3.960 0.001 0.000 0.228 272 G HA3 -0.261 3.700 3.960 0.001 0.000 0.228 272 G C -0.304 174.583 174.900 -0.023 0.000 1.000 272 G CA 0.598 45.636 45.100 -0.104 0.000 0.693 272 G HN 0.307 nan 8.290 nan 0.000 0.515 273 Y N -2.146 118.184 120.300 0.049 0.000 2.605 273 Y HA 0.814 5.365 4.550 0.001 0.000 0.343 273 Y C 0.048 175.972 175.900 0.040 0.000 1.036 273 Y CA -2.310 55.817 58.100 0.045 0.000 1.065 273 Y CB 0.798 39.291 38.460 0.055 0.000 1.288 273 Y HN 0.090 nan 8.280 nan 0.000 0.481 274 E N 0.433 120.796 120.200 0.272 0.000 2.417 274 E HA 0.376 4.727 4.350 0.001 0.000 0.261 274 E C -0.074 176.682 176.600 0.261 0.000 1.000 274 E CA 0.390 56.905 56.400 0.191 0.000 0.919 274 E CB 0.824 30.607 29.700 0.139 0.000 0.955 274 E HN 0.794 nan 8.360 nan 0.000 0.455 275 A N 3.749 126.679 122.820 0.183 0.000 2.431 275 A HA 0.418 4.739 4.320 0.001 0.000 0.239 275 A C 0.903 178.641 177.584 0.256 0.000 1.230 275 A CA 0.507 52.650 52.037 0.177 0.000 0.928 275 A CB -0.003 19.047 19.000 0.084 0.000 1.006 275 A HN 0.875 nan 8.150 nan 0.000 0.520 276 G N -0.338 108.587 108.800 0.208 0.000 2.598 276 G HA2 -0.150 3.811 3.960 0.001 0.000 0.244 276 G HA3 -0.150 3.811 3.960 0.001 0.000 0.244 276 G C -0.423 174.548 174.900 0.118 0.000 1.302 276 G CA 0.135 45.350 45.100 0.192 0.000 0.903 276 G HN 0.600 nan 8.290 nan 0.000 0.575 277 E N 0.425 120.600 120.200 -0.043 0.000 2.390 277 E HA 0.515 4.866 4.350 0.001 0.000 0.277 277 E C -2.397 173.875 176.600 -0.547 0.000 0.939 277 E CA -1.518 54.630 56.400 -0.420 0.000 0.769 277 E CB 3.365 32.978 29.700 -0.144 0.000 1.251 277 E HN 0.434 nan 8.360 nan 0.000 0.450 278 P HA 0.261 nan 4.420 nan 0.000 0.323 278 P C -0.976 176.142 177.300 -0.304 0.000 1.309 278 P CA -0.417 62.506 63.100 -0.294 0.000 0.739 278 P CB 1.074 32.626 31.700 -0.247 0.000 1.454 279 R N -1.487 118.779 120.500 -0.389 0.000 2.698 279 R HA 0.581 4.922 4.340 0.001 0.000 0.275 279 R C -0.388 175.618 176.300 -0.489 0.000 1.001 279 R CA -0.715 55.055 56.100 -0.550 0.000 0.896 279 R CB 1.354 31.083 30.300 -0.951 0.000 1.218 279 R HN 0.599 nan 8.270 nan 0.000 0.462 280 G N 2.873 111.304 108.800 -0.614 0.000 2.406 280 G HA2 0.254 4.214 3.960 0.001 0.000 0.251 280 G HA3 0.254 4.214 3.960 0.001 0.000 0.251 280 G C -1.706 172.806 174.900 -0.647 0.000 1.271 280 G CA -0.978 43.450 45.100 -1.120 0.000 0.859 280 G HN 0.589 nan 8.290 nan 0.000 0.540 281 P HA 0.057 nan 4.420 nan 0.000 0.261 281 P C 0.402 177.352 177.300 -0.583 0.000 1.268 281 P CA -0.041 62.687 63.100 -0.620 0.000 0.833 281 P CB 0.603 32.189 31.700 -0.190 0.000 1.231 282 V N 1.804 121.450 119.914 -0.447 0.000 2.008 282 V HA 0.088 4.209 4.120 0.001 0.000 0.262 282 V C 0.164 176.093 176.094 -0.274 0.000 1.580 282 V CA -0.643 61.521 62.300 -0.227 0.000 1.515 282 V CB -2.191 29.579 31.823 -0.088 0.000 1.474 282 V HN -0.017 nan 8.190 nan 0.000 0.504 283 Y N 2.689 122.950 120.300 -0.064 0.000 2.597 283 Y HA 0.211 4.761 4.550 0.001 0.000 0.336 283 Y C -1.428 174.416 175.900 -0.094 0.000 1.216 283 Y CA -2.152 55.895 58.100 -0.088 0.000 1.463 283 Y CB -0.357 38.060 38.460 -0.071 0.000 1.303 283 Y HN 0.361 nan 8.280 nan 0.000 0.576 284 P HA -0.031 nan 4.420 nan 0.000 0.267 284 P C -0.387 176.917 177.300 0.007 0.000 1.201 284 P CA -0.066 63.006 63.100 -0.046 0.000 0.775 284 P CB 0.493 32.156 31.700 -0.062 0.000 0.854 285 L N 1.966 123.190 121.223 0.000 0.000 2.483 285 L HA 0.061 4.401 4.340 0.001 0.000 0.276 285 L C 1.128 178.003 176.870 0.007 0.000 1.213 285 L CA -0.023 54.827 54.840 0.016 0.000 0.843 285 L CB -0.156 41.922 42.059 0.033 0.000 1.107 285 L HN 0.507 nan 8.230 nan 0.000 0.487 286 D N 1.762 122.164 120.400 0.003 0.000 2.423 286 D HA 0.219 4.859 4.640 0.001 0.000 0.255 286 D C -2.138 174.169 176.300 0.012 0.000 1.174 286 D CA -1.886 52.113 54.000 -0.003 0.000 1.008 286 D CB 0.269 41.058 40.800 -0.018 0.000 1.101 286 D HN 0.142 nan 8.370 nan 0.000 0.516 287 P HA -0.077 nan 4.420 nan 0.000 0.220 287 P C 0.757 178.079 177.300 0.036 0.000 1.148 287 P CA 1.133 64.245 63.100 0.019 0.000 0.803 287 P CB 0.177 31.884 31.700 0.011 0.000 0.782 288 E N 0.098 120.319 120.200 0.035 0.000 2.051 288 E HA -0.182 4.169 4.350 0.001 0.000 0.192 288 E C 1.956 178.618 176.600 0.103 0.000 0.991 288 E CA 1.268 57.703 56.400 0.057 0.000 0.799 288 E CB -0.796 28.922 29.700 0.030 0.000 0.748 288 E HN 0.382 nan 8.360 nan 0.000 0.449 289 E N 0.512 120.756 120.200 0.073 0.000 2.077 289 E HA -0.175 4.176 4.350 0.001 0.000 0.193 289 E C 1.944 178.650 176.600 0.177 0.000 0.989 289 E CA 1.047 57.511 56.400 0.107 0.000 0.800 289 E CB -0.031 29.692 29.700 0.037 0.000 0.746 289 E HN 0.144 nan 8.360 nan 0.000 0.452 290 K N 0.352 120.816 120.400 0.106 0.000 2.057 290 K HA -0.106 4.215 4.320 0.001 0.000 0.207 290 K C 2.212 178.859 176.600 0.080 0.000 1.049 290 K CA 1.046 57.382 56.287 0.081 0.000 0.931 290 K CB -0.127 32.396 32.500 0.039 0.000 0.714 290 K HN 0.048 nan 8.250 nan 0.000 0.440 291 A N 0.694 123.566 122.820 0.086 0.000 1.902 291 A HA -0.202 4.118 4.320 0.001 0.000 0.217 291 A C 1.929 179.568 177.584 0.092 0.000 1.181 291 A CA 1.346 53.421 52.037 0.063 0.000 0.623 291 A CB -0.895 18.144 19.000 0.065 0.000 0.818 291 A HN 0.601 nan 8.150 nan 0.000 0.443 292 W N 0.183 121.481 121.300 -0.003 0.000 2.358 292 W HA -0.135 4.526 4.660 0.001 0.000 0.303 292 W C 1.710 178.233 176.519 0.007 0.000 1.208 292 W CA 1.733 59.085 57.345 0.011 0.000 1.274 292 W CB -0.243 29.238 29.460 0.034 0.000 1.138 292 W HN 0.291 nan 8.180 nan 0.000 0.515 293 L N 1.282 122.653 121.223 0.247 0.000 2.141 293 L HA -0.041 4.300 4.340 0.001 0.000 0.209 293 L C 2.515 179.292 176.870 -0.154 0.000 1.094 293 L CA 1.897 56.784 54.840 0.078 0.000 0.763 293 L CB -0.976 41.194 42.059 0.186 0.000 0.908 293 L HN -0.025 nan 8.230 nan 0.000 0.437 294 R N -0.923 119.500 120.500 -0.127 0.000 2.066 294 R HA -0.096 4.245 4.340 0.001 0.000 0.232 294 R C 2.227 178.400 176.300 -0.212 0.000 1.131 294 R CA 1.295 57.293 56.100 -0.171 0.000 0.955 294 R CB -0.376 29.852 30.300 -0.121 0.000 0.851 294 R HN 0.517 nan 8.270 nan 0.000 0.432 295 A N 0.643 123.319 122.820 -0.240 0.000 1.902 295 A HA -0.113 4.208 4.320 0.001 0.000 0.217 295 A C 2.295 179.664 177.584 -0.357 0.000 1.181 295 A CA 1.672 53.547 52.037 -0.269 0.000 0.623 295 A CB -0.718 18.115 19.000 -0.278 0.000 0.818 295 A HN 0.466 nan 8.150 nan 0.000 0.443 296 A N -0.227 122.246 122.820 -0.579 0.000 1.978 296 A HA -0.011 4.309 4.320 0.001 0.000 0.220 296 A C 2.192 179.603 177.584 -0.289 0.000 1.170 296 A CA 2.200 53.872 52.037 -0.608 0.000 0.636 296 A CB -0.937 17.435 19.000 -1.046 0.000 0.810 296 A HN 1.242 nan 8.150 nan 0.000 0.448 297 V N -3.976 115.815 119.914 -0.206 0.000 3.590 297 V HA 0.416 4.536 4.120 0.001 0.000 0.265 297 V C 2.205 178.272 176.094 -0.046 0.000 1.239 297 V CA 0.966 63.230 62.300 -0.061 0.000 1.117 297 V CB -0.699 31.141 31.823 0.028 0.000 0.818 297 V HN 0.449 nan 8.190 nan 0.000 0.451 298 A N 2.300 125.052 122.820 -0.114 0.000 1.908 298 A HA -0.151 4.169 4.320 0.001 0.000 0.218 298 A C 1.598 179.158 177.584 -0.040 0.000 1.181 298 A CA 1.744 53.733 52.037 -0.080 0.000 0.627 298 A CB -0.691 18.247 19.000 -0.102 0.000 0.818 298 A HN 0.870 nan 8.150 nan 0.000 0.445 299 K N -0.789 119.576 120.400 -0.057 0.000 2.166 299 K HA 0.509 4.829 4.320 0.001 0.000 0.273 299 K C 0.123 176.726 176.600 0.005 0.000 1.095 299 K CA 0.528 56.797 56.287 -0.030 0.000 0.985 299 K CB -0.126 32.344 32.500 -0.049 0.000 1.172 299 K HN 1.003 nan 8.250 nan 0.000 0.401 300 A N 2.330 125.169 122.820 0.033 0.000 4.501 300 A HA -0.116 4.205 4.320 0.001 0.000 0.156 300 A C 1.013 178.669 177.584 0.120 0.000 1.206 300 A CA 0.339 52.417 52.037 0.068 0.000 1.621 300 A CB -1.408 17.637 19.000 0.075 0.000 0.647 300 A HN 0.658 nan 8.150 nan 0.000 0.641 301 K N 0.497 120.969 120.400 0.120 0.000 2.450 301 K HA 0.131 4.452 4.320 0.001 0.000 0.206 301 K C 1.691 178.359 176.600 0.112 0.000 1.148 301 K CA 1.229 57.633 56.287 0.195 0.000 1.014 301 K CB 0.189 32.825 32.500 0.227 0.000 0.966 301 K HN 0.763 nan 8.250 nan 0.000 0.566 302 S N 0.218 115.954 115.700 0.060 0.000 2.425 302 S HA -0.054 4.416 4.470 0.001 0.000 0.225 302 S C 1.527 176.150 174.600 0.038 0.000 1.024 302 S CA 0.308 58.531 58.200 0.039 0.000 0.951 302 S CB -0.051 63.160 63.200 0.019 0.000 0.796 302 S HN 0.287 nan 8.310 nan 0.000 0.498 303 Q N 0.366 120.191 119.800 0.042 0.000 2.541 303 Q HA 0.165 4.506 4.340 0.001 0.000 0.215 303 Q C 1.368 177.390 176.000 0.036 0.000 0.977 303 Q CA 0.388 56.212 55.803 0.035 0.000 0.934 303 Q CB -0.113 28.647 28.738 0.037 0.000 0.988 303 Q HN 0.541 nan 8.270 nan 0.000 0.521 304 L N -0.416 120.837 121.223 0.051 0.000 3.468 304 L HA 0.207 4.547 4.340 0.001 0.000 0.181 304 L C -0.208 176.687 176.870 0.042 0.000 1.344 304 L CA 0.267 55.136 54.840 0.048 0.000 1.236 304 L CB 0.224 42.335 42.059 0.086 0.000 1.635 304 L HN 0.053 nan 8.230 nan 0.000 0.759 305 R N 1.134 121.673 120.500 0.064 0.000 3.022 305 R HA -0.176 4.164 4.340 0.001 0.000 0.248 305 R C -0.591 175.728 176.300 0.033 0.000 0.874 305 R CA 0.119 56.251 56.100 0.052 0.000 0.626 305 R CB -1.767 28.556 30.300 0.039 0.000 1.255 305 R HN 0.302 nan 8.270 nan 0.000 0.496 306 L N 0.000 121.241 121.223 0.030 0.000 2.949 306 L HA 0.000 4.341 4.340 0.001 0.000 0.249 306 L CA 0.000 54.847 54.840 0.012 0.000 0.813 306 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502