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 1wbg_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcDDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.856 125.805 119.914 0.059 0.000 2.465 17 V HA 0.414 4.534 4.120 0.001 0.000 0.279 17 V C 0.911 177.039 176.094 0.057 0.000 1.045 17 V CA -0.283 62.049 62.300 0.053 0.000 0.938 17 V CB 1.168 33.023 31.823 0.053 0.000 0.986 17 V HN 0.858 nan 8.190 nan 0.000 0.467 18 E N 1.495 121.722 120.200 0.045 0.000 2.637 18 E HA -0.181 4.169 4.350 0.001 0.000 0.265 18 E C 0.656 177.285 176.600 0.048 0.000 1.073 18 E CA 0.920 57.346 56.400 0.043 0.000 0.778 18 E CB -1.182 28.547 29.700 0.048 0.000 1.362 18 E HN 0.991 nan 8.360 nan 0.000 0.413 19 G N -0.406 108.417 108.800 0.039 0.000 2.509 19 G HA2 0.561 4.521 3.960 0.001 0.000 0.269 19 G HA3 0.561 4.521 3.960 0.001 0.000 0.269 19 G C -0.122 174.790 174.900 0.019 0.000 1.416 19 G CA 0.067 45.186 45.100 0.031 0.000 1.052 19 G HN 0.101 nan 8.290 nan 0.000 0.542 20 S N -0.918 114.788 115.700 0.009 0.000 2.632 20 S HA 0.422 4.892 4.470 0.001 0.000 0.289 20 S C -1.382 173.214 174.600 -0.007 0.000 1.115 20 S CA -0.617 57.587 58.200 0.006 0.000 0.889 20 S CB 1.799 65.005 63.200 0.010 0.000 1.116 20 S HN 0.499 nan 8.310 nan 0.000 0.486 21 D N 2.331 122.733 120.400 0.003 0.000 2.493 21 D HA 0.352 4.993 4.640 0.001 0.000 0.240 21 D C 0.341 176.655 176.300 0.023 0.000 1.142 21 D CA 0.406 54.412 54.000 0.010 0.000 0.872 21 D CB 0.378 41.205 40.800 0.044 0.000 1.173 21 D HN 0.654 nan 8.370 nan 0.000 0.467 22 A N 3.284 126.115 122.820 0.018 0.000 2.483 22 A HA 0.103 4.424 4.320 0.001 0.000 0.238 22 A C 0.620 178.254 177.584 0.084 0.000 1.070 22 A CA -0.165 51.884 52.037 0.019 0.000 0.770 22 A CB 0.223 19.208 19.000 -0.025 0.000 1.008 22 A HN 0.566 nan 8.150 nan 0.000 0.497 23 E N 0.551 120.742 120.200 -0.014 0.000 2.371 23 E HA 0.232 4.583 4.350 0.001 0.000 0.257 23 E C -0.167 176.354 176.600 -0.131 0.000 1.134 23 E CA -0.619 55.745 56.400 -0.060 0.000 0.919 23 E CB 0.493 30.152 29.700 -0.068 0.000 1.025 23 E HN 0.478 nan 8.360 nan 0.000 0.438 24 I N 1.810 122.255 120.570 -0.208 0.000 2.683 24 I HA -0.014 4.157 4.170 0.001 0.000 0.286 24 I C 1.479 177.526 176.117 -0.116 0.000 1.175 24 I CA 0.964 62.129 61.300 -0.224 0.000 1.429 24 I CB -0.435 37.459 38.000 -0.177 0.000 1.371 24 I HN 0.908 nan 8.210 nan 0.000 0.569 25 G N 5.473 114.228 108.800 -0.075 0.000 2.155 25 G HA2 -0.346 3.615 3.960 0.001 0.000 0.257 25 G HA3 -0.346 3.615 3.960 0.001 0.000 0.257 25 G C 0.966 175.694 174.900 -0.286 0.000 0.983 25 G CA 0.660 45.672 45.100 -0.147 0.000 0.676 25 G HN 0.645 nan 8.290 nan 0.000 0.528 26 M N -0.130 119.304 119.600 -0.276 0.000 2.319 26 M HA 0.239 4.719 4.480 0.001 0.000 0.265 26 M C 1.352 177.290 176.300 -0.603 0.000 1.068 26 M CA 1.842 56.930 55.300 -0.353 0.000 1.118 26 M CB 0.303 32.759 32.600 -0.239 0.000 1.395 26 M HN 0.349 nan 8.290 nan 0.000 0.435 27 S N 0.619 115.935 115.700 -0.641 0.000 2.204 27 S HA 0.354 4.825 4.470 0.001 0.000 0.147 27 S C -2.140 171.852 174.600 -1.014 0.000 1.711 27 S CA -1.230 56.377 58.200 -0.987 0.000 1.274 27 S CB 0.659 63.535 63.200 -0.541 0.000 1.257 27 S HN 0.210 nan 8.310 nan 0.000 0.404 28 P HA 0.128 nan 4.420 nan 0.000 0.245 28 P C 0.583 177.688 177.300 -0.325 0.000 1.212 28 P CA 0.105 62.870 63.100 -0.557 0.000 0.774 28 P CB -0.361 31.085 31.700 -0.424 0.000 0.999 29 W N -1.002 120.288 121.300 -0.015 0.000 3.290 29 W HA 0.428 5.088 4.660 0.001 0.000 0.287 29 W C 0.556 177.107 176.519 0.054 0.000 1.288 29 W CA -0.649 56.702 57.345 0.010 0.000 1.725 29 W CB -1.371 28.086 29.460 -0.004 0.000 1.103 29 W HN -0.147 nan 8.180 nan 0.000 0.670 30 Q N 1.952 121.787 119.800 0.059 0.000 2.311 30 Q HA 0.335 4.676 4.340 0.001 0.000 0.272 30 Q C -0.750 175.399 176.000 0.250 0.000 1.012 30 Q CA 0.208 56.097 55.803 0.143 0.000 0.891 30 Q CB 1.000 29.720 28.738 -0.031 0.000 1.201 30 Q HN 0.098 nan 8.270 nan 0.000 0.391 31 V N 5.246 125.344 119.914 0.307 0.000 2.735 31 V HA 0.431 4.552 4.120 0.001 0.000 0.310 31 V C -0.457 175.868 176.094 0.385 0.000 1.061 31 V CA -0.858 61.619 62.300 0.296 0.000 0.913 31 V CB 1.943 33.905 31.823 0.231 0.000 1.005 31 V HN 0.901 nan 8.190 nan 0.000 0.428 32 M N 4.792 124.554 119.600 0.270 0.000 2.180 32 M HA 0.509 4.989 4.480 0.001 0.000 0.350 32 M C -1.245 175.151 176.300 0.159 0.000 1.125 32 M CA -0.547 54.861 55.300 0.180 0.000 1.031 32 M CB 1.062 33.542 32.600 -0.199 0.000 1.623 32 M HN 0.572 nan 8.290 nan 0.000 0.451 33 L N 5.795 127.129 121.223 0.186 0.000 2.278 33 L HA 0.386 4.727 4.340 0.001 0.000 0.287 33 L C -1.666 175.321 176.870 0.195 0.000 1.072 33 L CA -0.142 54.794 54.840 0.160 0.000 0.819 33 L CB 0.538 42.669 42.059 0.119 0.000 1.176 33 L HN 0.708 nan 8.230 nan 0.000 0.435 34 F N 5.147 125.095 119.950 -0.004 0.000 2.493 34 F HA 0.426 4.953 4.527 0.001 0.000 0.329 34 F C 0.219 176.008 175.800 -0.019 0.000 1.126 34 F CA -0.763 57.222 58.000 -0.025 0.000 0.937 34 F CB 1.295 40.269 39.000 -0.044 0.000 1.146 34 F HN 0.398 nan 8.300 nan 0.000 0.442 35 R N 4.860 125.073 120.500 -0.479 0.000 2.389 35 R HA 0.177 4.517 4.340 0.001 0.000 0.295 35 R C 1.001 177.082 176.300 -0.366 0.000 1.075 35 R CA -0.111 55.786 56.100 -0.338 0.000 1.005 35 R CB 0.847 30.957 30.300 -0.317 0.000 0.987 35 R HN 0.811 nan 8.270 nan 0.000 0.452 36 K N 3.149 123.470 120.400 -0.131 0.000 2.360 36 K HA -0.021 4.300 4.320 0.001 0.000 0.201 36 K C -1.303 175.246 176.600 -0.084 0.000 1.046 36 K CA 0.302 56.559 56.287 -0.049 0.000 0.945 36 K CB -0.623 31.869 32.500 -0.014 0.000 0.750 36 K HN 0.584 nan 8.250 nan 0.000 0.464 37 P HA -0.119 nan 4.420 nan 0.000 0.270 37 P C -0.785 176.400 177.300 -0.191 0.000 1.221 37 P CA 0.506 63.542 63.100 -0.106 0.000 0.788 37 P CB 0.416 32.066 31.700 -0.084 0.000 0.904 38 Q N 1.275 120.972 119.800 -0.173 0.000 2.300 38 Q HA 0.116 4.456 4.340 0.001 0.000 0.262 38 Q C 0.339 176.080 176.000 -0.433 0.000 1.109 38 Q CA 0.471 56.084 55.803 -0.318 0.000 0.905 38 Q CB 0.166 28.929 28.738 0.041 0.000 1.280 38 Q HN 0.494 nan 8.270 nan 0.000 0.426 39 E N 1.620 121.305 120.200 -0.858 0.000 2.390 39 E HA 0.334 4.685 4.350 0.001 0.000 0.280 39 E C -1.391 174.906 176.600 -0.505 0.000 0.992 39 E CA -1.062 55.047 56.400 -0.485 0.000 0.790 39 E CB 0.883 30.441 29.700 -0.237 0.000 1.248 39 E HN 0.273 nan 8.360 nan 0.000 0.447 40 L N 2.645 123.810 121.223 -0.097 0.000 2.410 40 L HA 0.183 4.523 4.340 0.001 0.000 0.273 40 L C -0.283 176.588 176.870 0.002 0.000 1.144 40 L CA 0.229 55.098 54.840 0.050 0.000 0.863 40 L CB 0.324 42.448 42.059 0.109 0.000 1.140 40 L HN 0.838 nan 8.230 nan 0.000 0.463 41 L N 3.764 125.000 121.223 0.022 0.000 2.269 41 L HA 0.242 4.583 4.340 0.001 0.000 0.200 41 L C 0.404 177.320 176.870 0.077 0.000 1.069 41 L CA 0.219 55.074 54.840 0.026 0.000 0.804 41 L CB 0.153 42.214 42.059 0.002 0.000 0.987 41 L HN 0.644 nan 8.230 nan 0.000 0.468 42 c N -1.846 116.822 118.600 0.113 0.000 3.275 42 c HA 0.547 5.118 4.570 0.001 0.000 0.340 42 c C 0.384 174.593 174.090 0.197 0.000 1.366 42 c CA -1.110 55.299 56.329 0.132 0.000 1.227 42 c CB 0.945 43.493 42.510 0.065 0.000 1.512 42 c HN 0.452 nan 8.230 nan 0.000 0.461 43 G N 0.259 109.187 108.800 0.213 0.000 2.557 43 G HA2 0.863 4.823 3.960 0.001 0.000 0.292 43 G HA3 0.863 4.823 3.960 0.001 0.000 0.292 43 G C -0.507 174.515 174.900 0.203 0.000 1.237 43 G CA 0.469 45.721 45.100 0.255 0.000 0.978 43 G HN 1.827 nan 8.290 nan 0.000 0.498 44 A N -1.264 121.691 122.820 0.226 0.000 2.490 44 A HA 0.768 5.089 4.320 0.001 0.000 0.292 44 A C -0.476 177.250 177.584 0.237 0.000 1.047 44 A CA 0.186 52.349 52.037 0.209 0.000 0.632 44 A CB 0.769 19.885 19.000 0.194 0.000 1.323 44 A HN 2.179 nan 8.150 nan 0.000 0.448 45 S N -0.555 115.286 115.700 0.235 0.000 2.546 45 S HA 0.677 5.148 4.470 0.001 0.000 0.274 45 S C -1.233 173.515 174.600 0.246 0.000 1.121 45 S CA -0.585 57.774 58.200 0.264 0.000 0.887 45 S CB 1.438 64.785 63.200 0.246 0.000 1.094 45 S HN 1.902 nan 8.310 nan 0.000 0.474 46 L N 3.331 124.714 121.223 0.267 0.000 2.278 46 L HA 0.535 4.876 4.340 0.001 0.000 0.287 46 L C 0.586 177.571 176.870 0.191 0.000 1.072 46 L CA -0.304 54.677 54.840 0.234 0.000 0.819 46 L CB 0.354 42.547 42.059 0.223 0.000 1.176 46 L HN 0.859 nan 8.230 nan 0.000 0.435 47 I N 1.047 121.732 120.570 0.190 0.000 4.070 47 I HA 0.387 4.558 4.170 0.001 0.000 0.328 47 I C 0.453 176.658 176.117 0.148 0.000 1.298 47 I CA 0.265 61.644 61.300 0.132 0.000 1.173 47 I CB 0.047 38.121 38.000 0.124 0.000 1.051 47 I HN 0.594 nan 8.210 nan 0.000 0.409 48 S N 0.453 116.297 115.700 0.240 0.000 2.703 48 S HA 0.202 4.673 4.470 0.001 0.000 0.273 48 S C -0.021 174.807 174.600 0.380 0.000 1.178 48 S CA 0.007 58.386 58.200 0.298 0.000 0.838 48 S CB 0.909 64.297 63.200 0.314 0.000 1.178 48 S HN 0.262 nan 8.310 nan 0.000 0.494 49 D N 0.095 120.726 120.400 0.385 0.000 2.371 49 D HA -0.062 4.578 4.640 0.001 0.000 0.221 49 D C 1.073 177.438 176.300 0.109 0.000 0.986 49 D CA 0.819 54.958 54.000 0.232 0.000 0.899 49 D CB -0.350 40.371 40.800 -0.132 0.000 0.902 49 D HN 0.747 nan 8.370 nan 0.000 0.530 50 R N -2.398 118.159 120.500 0.095 0.000 2.549 50 R HA 0.298 4.639 4.340 0.001 0.000 0.399 50 R C -0.934 175.187 176.300 -0.299 0.000 0.964 50 R CA -0.750 55.282 56.100 -0.112 0.000 1.173 50 R CB -0.584 29.585 30.300 -0.218 0.000 1.535 50 R HN -0.036 nan 8.270 nan 0.000 0.551 51 W N 1.078 122.441 121.300 0.105 0.000 2.656 51 W HA 0.588 5.249 4.660 0.001 0.000 0.327 51 W C -0.741 175.849 176.519 0.119 0.000 1.041 51 W CA -0.857 56.549 57.345 0.101 0.000 1.229 51 W CB 2.266 31.768 29.460 0.071 0.000 1.397 51 W HN -0.285 nan 8.180 nan 0.000 0.479 52 V N 4.931 125.060 119.914 0.358 0.000 2.540 52 V HA 0.413 4.534 4.120 0.001 0.000 0.302 52 V C -0.843 175.427 176.094 0.292 0.000 1.035 52 V CA -1.029 61.436 62.300 0.276 0.000 0.873 52 V CB 1.562 33.507 31.823 0.203 0.000 0.992 52 V HN 0.355 nan 8.190 nan 0.000 0.428 53 L N 4.570 125.947 121.223 0.257 0.000 2.309 53 L HA 0.886 5.226 4.340 0.001 0.000 0.282 53 L C 0.017 177.015 176.870 0.213 0.000 1.036 53 L CA 0.979 55.967 54.840 0.247 0.000 0.806 53 L CB 1.857 44.051 42.059 0.226 0.000 1.220 53 L HN 0.855 nan 8.230 nan 0.000 0.429 54 T N 2.755 117.426 114.554 0.195 0.000 2.671 54 T HA 0.773 5.124 4.350 0.001 0.000 0.300 54 T C -1.352 173.398 174.700 0.083 0.000 1.238 54 T CA -0.080 62.100 62.100 0.133 0.000 1.020 54 T CB 1.093 70.024 68.868 0.104 0.000 1.503 54 T HN 0.867 nan 8.240 nan 0.000 0.497 55 A N 0.803 123.616 122.820 -0.010 0.000 2.363 55 A HA 0.681 5.002 4.320 0.001 0.000 0.270 55 A C 1.569 179.019 177.584 -0.223 0.000 1.121 55 A CA 0.331 52.305 52.037 -0.105 0.000 0.800 55 A CB 0.076 18.942 19.000 -0.224 0.000 1.052 55 A HN 1.237 nan 8.150 nan 0.000 0.493 56 A N 1.524 124.164 122.820 -0.301 0.000 1.978 56 A HA -0.197 4.123 4.320 0.001 0.000 0.220 56 A C 1.801 179.123 177.584 -0.436 0.000 1.170 56 A CA 1.893 53.618 52.037 -0.519 0.000 0.636 56 A CB -1.006 17.292 19.000 -1.171 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -2.074 116.847 119.070 -0.248 0.000 2.546 57 H HA -0.040 4.517 4.556 0.001 0.000 0.277 57 H C 1.799 177.145 175.328 0.030 0.000 1.004 57 H CA 1.230 57.296 56.048 0.030 0.000 1.231 57 H CB -0.756 29.109 29.762 0.172 0.000 1.382 57 H HN 0.421 nan 8.280 nan 0.000 0.580 58 c N 1.232 119.579 118.600 -0.423 0.000 2.432 58 c HA 0.159 4.729 4.570 0.001 0.000 0.280 58 c C 1.494 175.540 174.090 -0.073 0.000 1.353 58 c CA 0.001 56.201 56.329 -0.216 0.000 1.766 58 c CB -0.767 41.615 42.510 -0.213 0.000 1.924 58 c HN 0.351 nan 8.230 nan 0.000 0.509 59 L N 0.210 121.390 121.223 -0.071 0.000 2.332 59 L HA 0.400 4.740 4.340 0.001 0.000 0.269 59 L C 0.661 177.517 176.870 -0.022 0.000 1.016 59 L CA -0.259 54.560 54.840 -0.035 0.000 0.809 59 L CB 1.217 43.259 42.059 -0.028 0.000 1.280 59 L HN 0.100 nan 8.230 nan 0.000 0.447 60 T N -3.016 111.514 114.554 -0.040 0.000 2.824 60 T HA 0.191 4.542 4.350 0.001 0.000 0.277 60 T C 0.785 175.460 174.700 -0.042 0.000 0.975 60 T CA -0.705 61.368 62.100 -0.045 0.000 0.966 60 T CB 1.233 70.075 68.868 -0.044 0.000 1.054 60 T HN 0.496 nan 8.240 nan 0.000 0.533 61 E N 0.662 120.831 120.200 -0.051 0.000 2.097 61 E HA -0.147 4.204 4.350 0.001 0.000 0.196 61 E C 1.784 178.365 176.600 -0.032 0.000 1.000 61 E CA 1.646 58.018 56.400 -0.047 0.000 0.804 61 E CB -0.498 29.164 29.700 -0.063 0.000 0.740 61 E HN 0.700 nan 8.360 nan 0.000 0.454 62 N N 0.242 118.922 118.700 -0.032 0.000 2.467 62 N HA -0.047 4.693 4.740 0.001 0.000 0.184 62 N C 0.403 175.900 175.510 -0.022 0.000 1.106 62 N CA 0.501 53.536 53.050 -0.025 0.000 0.892 62 N CB 0.309 38.780 38.487 -0.027 0.000 0.969 62 N HN 0.096 nan 8.380 nan 0.000 0.454 63 D N 0.063 120.448 120.400 -0.026 0.000 2.347 63 D HA 0.056 4.696 4.640 0.001 0.000 0.215 63 D C 0.075 176.360 176.300 -0.025 0.000 0.976 63 D CA 0.675 54.657 54.000 -0.030 0.000 0.884 63 D CB 0.494 41.272 40.800 -0.037 0.000 0.915 63 D HN 0.263 nan 8.370 nan 0.000 0.526 64 L N 0.416 121.635 121.223 -0.007 0.000 2.370 64 L HA 0.494 4.834 4.340 0.001 0.000 0.266 64 L C -0.505 176.393 176.870 0.047 0.000 1.002 64 L CA -0.767 54.082 54.840 0.016 0.000 0.818 64 L CB 2.490 44.558 42.059 0.015 0.000 1.325 64 L HN -0.315 nan 8.230 nan 0.000 0.418 65 L N 2.201 123.484 121.223 0.100 0.000 2.341 65 L HA 0.718 5.059 4.340 0.001 0.000 0.267 65 L C -0.510 176.436 176.870 0.127 0.000 1.009 65 L CA -1.181 53.726 54.840 0.112 0.000 0.819 65 L CB 2.437 44.583 42.059 0.145 0.000 1.323 65 L HN 0.360 nan 8.230 nan 0.000 0.425 66 V N -0.462 119.506 119.914 0.090 0.000 2.483 66 V HA 0.627 4.747 4.120 0.001 0.000 0.295 66 V C -0.456 175.671 176.094 0.056 0.000 1.035 66 V CA -0.741 61.614 62.300 0.092 0.000 0.896 66 V CB 1.403 33.285 31.823 0.097 0.000 0.986 66 V HN 0.732 nan 8.190 nan 0.000 0.447 67 R N 4.789 125.307 120.500 0.029 0.000 2.310 67 R HA 0.749 5.090 4.340 0.001 0.000 0.324 67 R C -1.137 175.182 176.300 0.031 0.000 0.955 67 R CA -0.485 55.598 56.100 -0.029 0.000 0.830 67 R CB 1.853 32.044 30.300 -0.181 0.000 1.154 67 R HN 0.759 nan 8.270 nan 0.000 0.458 68 I N 0.819 121.423 120.570 0.058 0.000 2.474 68 I HA 0.430 4.601 4.170 0.001 0.000 0.294 68 I C 0.966 177.140 176.117 0.095 0.000 1.005 68 I CA -0.394 60.972 61.300 0.109 0.000 1.113 68 I CB 2.136 40.212 38.000 0.127 0.000 1.289 68 I HN 0.891 nan 8.210 nan 0.000 0.436 69 G N 3.485 112.361 108.800 0.126 0.000 2.132 69 G HA2 -0.206 3.754 3.960 0.001 0.000 0.234 69 G HA3 -0.206 3.754 3.960 0.001 0.000 0.234 69 G C 0.054 175.007 174.900 0.088 0.000 0.989 69 G CA -0.434 44.739 45.100 0.122 0.000 0.676 69 G HN 0.558 nan 8.290 nan 0.000 0.522 70 K N -1.210 119.281 120.400 0.152 0.000 2.098 70 K HA 0.606 4.927 4.320 0.001 0.000 0.257 70 K C 0.747 177.571 176.600 0.372 0.000 0.999 70 K CA -0.374 56.007 56.287 0.158 0.000 0.924 70 K CB 1.261 33.767 32.500 0.010 0.000 1.028 70 K HN 0.316 nan 8.250 nan 0.000 0.466 71 H N -0.302 118.880 119.070 0.186 0.000 2.067 71 H HA 0.112 4.668 4.556 0.001 0.000 0.220 71 H C 0.153 175.684 175.328 0.338 0.000 0.883 71 H CA 0.269 56.452 56.048 0.226 0.000 1.042 71 H CB 0.223 30.015 29.762 0.049 0.000 1.305 71 H HN 0.474 nan 8.280 nan 0.000 0.430 72 S N 0.855 116.601 115.700 0.077 0.000 2.549 72 S HA 0.030 4.500 4.470 0.001 0.000 0.286 72 S C 1.513 176.065 174.600 -0.080 0.000 1.314 72 S CA -0.030 58.164 58.200 -0.009 0.000 1.062 72 S CB 0.691 63.877 63.200 -0.023 0.000 0.865 72 S HN 0.558 nan 8.310 nan 0.000 0.498 73 R N 2.057 122.504 120.500 -0.087 0.000 2.061 73 R HA -0.074 4.266 4.340 0.001 0.000 0.230 73 R C 2.136 178.252 176.300 -0.306 0.000 1.140 73 R CA 2.192 58.072 56.100 -0.368 0.000 0.940 73 R CB -0.827 29.448 30.300 -0.041 0.000 0.839 73 R HN 0.872 nan 8.270 nan 0.000 0.429 74 T N -2.307 112.166 114.554 -0.135 0.000 3.044 74 T HA 0.242 4.592 4.350 0.001 0.000 0.255 74 T C 1.161 175.814 174.700 -0.079 0.000 1.073 74 T CA 0.307 62.357 62.100 -0.083 0.000 1.125 74 T CB -0.307 68.548 68.868 -0.022 0.000 0.908 74 T HN 0.311 nan 8.240 nan 0.000 0.480 75 R N 0.531 120.985 120.500 -0.077 0.000 2.594 75 R HA 0.510 4.850 4.340 0.001 0.000 0.272 75 R C 0.028 176.296 176.300 -0.053 0.000 1.074 75 R CA -0.487 55.585 56.100 -0.048 0.000 1.105 75 R CB -0.746 29.524 30.300 -0.050 0.000 1.008 75 R HN 0.555 nan 8.270 nan 0.000 0.472 76 Y N 0.954 121.180 120.300 -0.122 0.000 2.455 76 Y HA 0.603 5.153 4.550 0.001 0.000 0.398 76 Y C 0.676 176.512 175.900 -0.106 0.000 1.386 76 Y CA -0.453 57.566 58.100 -0.134 0.000 1.816 76 Y CB 0.790 39.182 38.460 -0.113 0.000 1.740 76 Y HN 0.856 nan 8.280 nan 0.000 0.612 77 R N 0.863 120.953 120.500 -0.684 0.000 2.633 77 R HA 0.192 4.532 4.340 0.001 0.000 0.255 77 R C -0.634 175.504 176.300 -0.270 0.000 1.106 77 R CA 0.229 56.041 56.100 -0.479 0.000 0.959 77 R CB 0.414 30.609 30.300 -0.176 0.000 1.259 77 R HN 0.975 nan 8.270 nan 0.000 0.453 78 N N 1.521 120.114 118.700 -0.177 0.000 2.955 78 N HA -0.271 4.469 4.740 0.001 0.000 0.230 78 N C 0.470 175.912 175.510 -0.115 0.000 0.891 78 N CA 1.583 54.573 53.050 -0.100 0.000 1.002 78 N CB -0.690 37.754 38.487 -0.071 0.000 1.063 78 N HN 0.495 nan 8.380 nan 0.000 0.601 79 I N 0.593 121.037 120.570 -0.208 0.000 3.534 79 I HA 0.011 4.182 4.170 0.001 0.000 0.251 79 I C 0.984 177.010 176.117 -0.151 0.000 1.136 79 I CA -0.088 61.059 61.300 -0.255 0.000 1.475 79 I CB 0.102 37.824 38.000 -0.464 0.000 1.526 79 I HN 0.139 nan 8.210 nan 0.000 0.454 80 E N 3.055 123.136 120.200 -0.200 0.000 2.373 80 E HA 0.240 4.590 4.350 0.001 0.000 0.263 80 E C -0.847 175.724 176.600 -0.049 0.000 1.073 80 E CA -0.423 55.910 56.400 -0.112 0.000 0.894 80 E CB 0.751 30.358 29.700 -0.155 0.000 1.008 80 E HN -0.037 nan 8.360 nan 0.000 0.420 81 K N 2.577 122.986 120.400 0.015 0.000 2.324 81 K HA 0.455 4.775 4.320 0.001 0.000 0.253 81 K C -0.652 175.976 176.600 0.046 0.000 0.932 81 K CA -0.653 55.662 56.287 0.046 0.000 0.799 81 K CB 1.781 34.319 32.500 0.063 0.000 1.154 81 K HN 0.569 nan 8.250 nan 0.000 0.425 82 I N 1.836 122.438 120.570 0.052 0.000 2.330 82 I HA 0.220 4.390 4.170 0.001 0.000 0.289 82 I C -0.116 176.019 176.117 0.030 0.000 1.001 82 I CA -0.414 60.904 61.300 0.031 0.000 1.193 82 I CB 1.615 39.628 38.000 0.020 0.000 1.345 82 I HN 0.333 nan 8.210 nan 0.000 0.461 83 S N 6.685 122.404 115.700 0.032 0.000 2.532 83 S HA 0.658 5.128 4.470 0.001 0.000 0.301 83 S C -0.253 174.358 174.600 0.019 0.000 1.083 83 S CA -0.784 57.430 58.200 0.022 0.000 1.025 83 S CB 2.042 65.257 63.200 0.024 0.000 1.056 83 S HN 0.453 nan 8.310 nan 0.000 0.494 84 M N 2.005 121.607 119.600 0.004 0.000 2.471 84 M HA 0.486 4.967 4.480 0.001 0.000 0.309 84 M C -0.929 175.360 176.300 -0.018 0.000 1.186 84 M CA -0.477 54.822 55.300 -0.002 0.000 1.008 84 M CB 0.597 33.190 32.600 -0.010 0.000 1.551 84 M HN 0.357 nan 8.290 nan 0.000 0.477 85 L N 0.854 122.063 121.223 -0.023 0.000 2.295 85 L HA 0.307 4.648 4.340 0.001 0.000 0.285 85 L C 0.992 177.823 176.870 -0.065 0.000 1.035 85 L CA -0.269 54.545 54.840 -0.044 0.000 0.806 85 L CB 1.289 43.329 42.059 -0.032 0.000 1.214 85 L HN 0.839 nan 8.230 nan 0.000 0.426 86 E N 2.226 122.371 120.200 -0.091 0.000 2.051 86 E HA -0.077 4.274 4.350 0.001 0.000 0.189 86 E C 0.076 176.608 176.600 -0.113 0.000 0.979 86 E CA 1.019 57.363 56.400 -0.093 0.000 0.803 86 E CB 0.569 30.205 29.700 -0.106 0.000 0.761 86 E HN 0.439 nan 8.360 nan 0.000 0.451 87 K N 0.019 120.334 120.400 -0.141 0.000 2.543 87 K HA 0.363 4.684 4.320 0.001 0.000 0.255 87 K C -1.673 174.770 176.600 -0.262 0.000 0.934 87 K CA -0.285 55.851 56.287 -0.252 0.000 0.810 87 K CB 1.332 33.624 32.500 -0.345 0.000 1.315 87 K HN -0.019 nan 8.250 nan 0.000 0.433 88 I N 4.586 124.974 120.570 -0.302 0.000 2.396 88 I HA 0.318 4.489 4.170 0.001 0.000 0.292 88 I C -0.757 175.140 176.117 -0.367 0.000 0.999 88 I CA -0.728 60.470 61.300 -0.171 0.000 1.310 88 I CB 0.737 38.690 38.000 -0.077 0.000 1.404 88 I HN 0.550 nan 8.210 nan 0.000 0.496 89 Y N 6.257 126.670 120.300 0.188 0.000 2.326 89 Y HA 0.449 5.000 4.550 0.001 0.000 0.329 89 Y C -0.153 175.994 175.900 0.411 0.000 0.973 89 Y CA -0.910 57.353 58.100 0.273 0.000 1.162 89 Y CB 1.206 39.840 38.460 0.290 0.000 1.147 89 Y HN 0.233 nan 8.280 nan 0.000 0.456 90 I N 3.281 124.098 120.570 0.413 0.000 2.385 90 I HA 0.113 4.283 4.170 0.001 0.000 0.294 90 I C 0.629 176.842 176.117 0.159 0.000 0.988 90 I CA -0.724 60.730 61.300 0.257 0.000 1.265 90 I CB 0.783 38.888 38.000 0.175 0.000 1.388 90 I HN 0.677 nan 8.210 nan 0.000 0.480 91 H N 8.859 127.691 119.070 -0.395 0.000 3.167 91 H HA -0.009 4.547 4.556 0.001 0.000 0.306 91 H C -1.477 173.733 175.328 -0.197 0.000 0.965 91 H CA -0.497 55.048 56.048 -0.838 0.000 1.408 91 H CB 1.081 30.310 29.762 -0.889 0.000 1.406 91 H HN 0.328 nan 8.280 nan 0.000 0.576 92 P HA -0.092 nan 4.420 nan 0.000 0.225 92 P C 0.382 177.792 177.300 0.182 0.000 1.148 92 P CA 1.211 64.357 63.100 0.076 0.000 0.779 92 P CB 0.249 31.980 31.700 0.051 0.000 0.780 93 R N -1.614 119.121 120.500 0.392 0.000 2.613 93 R HA 0.140 4.480 4.340 0.001 0.000 0.361 93 R C 0.123 176.469 176.300 0.076 0.000 1.072 93 R CA -0.725 55.486 56.100 0.184 0.000 1.089 93 R CB -0.352 30.026 30.300 0.130 0.000 1.343 93 R HN 0.102 nan 8.270 nan 0.000 0.571 94 Y N 2.298 122.613 120.300 0.024 0.000 2.729 94 Y HA -0.051 4.500 4.550 0.001 0.000 0.331 94 Y C 0.030 175.921 175.900 -0.014 0.000 1.208 94 Y CA -0.513 57.579 58.100 -0.012 0.000 1.521 94 Y CB 0.116 38.625 38.460 0.081 0.000 1.233 94 Y HN -0.071 nan 8.280 nan 0.000 0.539 95 N N 8.642 127.113 118.700 -0.381 0.000 2.918 95 N HA 0.036 4.776 4.740 0.001 0.000 0.247 95 N C -0.358 174.752 175.510 -0.666 0.000 1.117 95 N CA -0.601 52.120 53.050 -0.548 0.000 1.005 95 N CB -0.230 38.064 38.487 -0.322 0.000 1.297 95 N HN 0.792 nan 8.380 nan 0.000 0.513 96 W N 3.314 124.095 121.300 -0.866 0.000 2.423 96 W HA 0.183 4.843 4.660 0.001 0.000 0.447 96 W C 0.881 177.220 176.519 -0.300 0.000 0.711 96 W CA -0.632 56.372 57.345 -0.569 0.000 2.283 96 W CB -0.784 28.392 29.460 -0.473 0.000 0.914 96 W HN 0.480 nan 8.180 nan 0.000 0.641 97 E N 3.047 123.057 120.200 -0.318 0.000 2.351 97 E HA -0.360 3.991 4.350 0.001 0.000 0.249 97 E C 1.101 177.532 176.600 -0.283 0.000 1.062 97 E CA 3.187 59.431 56.400 -0.259 0.000 1.066 97 E CB -0.249 29.308 29.700 -0.239 0.000 0.955 97 E HN 0.472 nan 8.360 nan 0.000 0.504 98 N N -0.999 117.525 118.700 -0.293 0.000 2.184 98 N HA 0.075 4.816 4.740 0.001 0.000 0.234 98 N C 0.278 175.583 175.510 -0.342 0.000 1.282 98 N CA 0.247 53.067 53.050 -0.383 0.000 0.877 98 N CB -0.061 38.245 38.487 -0.302 0.000 1.184 98 N HN 0.361 nan 8.380 nan 0.000 0.510 99 L N -0.402 120.705 121.223 -0.194 0.000 3.843 99 L HA -0.237 4.103 4.340 0.001 0.000 0.411 99 L C -0.537 176.416 176.870 0.138 0.000 1.205 99 L CA 0.639 55.512 54.840 0.054 0.000 0.945 99 L CB -1.946 40.174 42.059 0.102 0.000 1.929 99 L HN 0.204 nan 8.230 nan 0.000 0.934 100 D N 1.612 122.023 120.400 0.019 0.000 2.493 100 D HA 0.153 4.793 4.640 0.001 0.000 0.240 100 D C 0.930 177.263 176.300 0.055 0.000 1.142 100 D CA 0.518 54.534 54.000 0.026 0.000 0.872 100 D CB 0.395 41.163 40.800 -0.054 0.000 1.173 100 D HN 0.219 nan 8.370 nan 0.000 0.467 101 R N 1.787 122.292 120.500 0.009 0.000 3.261 101 R HA -0.207 4.133 4.340 0.001 0.000 0.257 101 R C -0.815 175.499 176.300 0.023 0.000 1.014 101 R CA 0.437 56.465 56.100 -0.119 0.000 0.681 101 R CB -1.605 28.411 30.300 -0.474 0.000 1.155 101 R HN 0.434 nan 8.270 nan 0.000 0.424 102 D N 1.422 121.896 120.400 0.124 0.000 2.508 102 D HA 0.355 4.996 4.640 0.001 0.000 0.224 102 D C -0.263 176.035 176.300 -0.005 0.000 1.171 102 D CA 0.096 54.149 54.000 0.088 0.000 1.006 102 D CB 0.181 41.144 40.800 0.272 0.000 1.073 102 D HN 0.385 nan 8.370 nan 0.000 0.513 103 I N 1.209 121.717 120.570 -0.103 0.000 2.752 103 I HA 0.677 4.848 4.170 0.001 0.000 0.295 103 I C -1.793 174.322 176.117 -0.005 0.000 1.219 103 I CA -0.566 60.736 61.300 0.004 0.000 1.030 103 I CB 1.729 39.776 38.000 0.078 0.000 1.259 103 I HN 0.290 nan 8.210 nan 0.000 0.423 104 A N 6.959 129.892 122.820 0.189 0.000 2.594 104 A HA 0.823 5.143 4.320 0.001 0.000 0.295 104 A C -2.120 175.732 177.584 0.448 0.000 1.071 104 A CA -0.509 51.731 52.037 0.338 0.000 0.685 104 A CB 1.654 20.742 19.000 0.148 0.000 1.285 104 A HN 0.614 nan 8.150 nan 0.000 0.405 105 L N 1.086 122.649 121.223 0.566 0.000 2.342 105 L HA 0.730 5.070 4.340 0.001 0.000 0.271 105 L C -0.399 176.781 176.870 0.516 0.000 1.008 105 L CA -0.365 54.776 54.840 0.501 0.000 0.818 105 L CB 2.076 44.385 42.059 0.418 0.000 1.296 105 L HN 0.747 nan 8.230 nan 0.000 0.427 106 M N 2.894 122.763 119.600 0.448 0.000 2.204 106 M HA 0.367 4.847 4.480 0.001 0.000 0.293 106 M C -0.852 175.510 176.300 0.103 0.000 0.994 106 M CA -0.485 54.970 55.300 0.257 0.000 0.925 106 M CB 2.262 34.955 32.600 0.155 0.000 1.577 106 M HN 0.366 nan 8.290 nan 0.000 0.439 107 K N 4.134 124.445 120.400 -0.147 0.000 2.227 107 K HA 0.584 4.904 4.320 0.001 0.000 0.280 107 K C -1.105 175.287 176.600 -0.347 0.000 1.041 107 K CA -0.430 55.447 56.287 -0.683 0.000 0.905 107 K CB 0.899 32.871 32.500 -0.879 0.000 1.068 107 K HN 0.699 nan 8.250 nan 0.000 0.470 108 L N 4.599 125.623 121.223 -0.332 0.000 2.395 108 L HA 0.180 4.520 4.340 0.001 0.000 0.269 108 L C 1.515 178.293 176.870 -0.153 0.000 1.133 108 L CA -0.412 54.329 54.840 -0.166 0.000 0.812 108 L CB 0.823 42.821 42.059 -0.102 0.000 1.125 108 L HN 0.736 nan 8.230 nan 0.000 0.452 109 K N 1.058 121.403 120.400 -0.093 0.000 2.032 109 K HA -0.078 4.243 4.320 0.001 0.000 0.209 109 K C -0.037 176.523 176.600 -0.066 0.000 1.048 109 K CA 1.515 57.759 56.287 -0.072 0.000 0.927 109 K CB 0.097 32.569 32.500 -0.047 0.000 0.712 109 K HN 0.508 nan 8.250 nan 0.000 0.441 110 K N 0.479 120.844 120.400 -0.058 0.000 2.426 110 K HA 0.332 4.653 4.320 0.001 0.000 0.251 110 K C -2.810 173.759 176.600 -0.053 0.000 0.941 110 K CA -2.283 53.974 56.287 -0.050 0.000 0.808 110 K CB 1.778 34.258 32.500 -0.033 0.000 1.265 110 K HN -0.253 nan 8.250 nan 0.000 0.432 111 P HA -0.061 nan 4.420 nan 0.000 0.264 111 P C -0.523 176.745 177.300 -0.053 0.000 1.183 111 P CA -0.265 62.798 63.100 -0.062 0.000 0.763 111 P CB 0.520 32.168 31.700 -0.086 0.000 0.807 112 V N 3.277 123.178 119.914 -0.022 0.000 2.686 112 V HA 0.525 4.646 4.120 0.001 0.000 0.295 112 V C 0.054 176.116 176.094 -0.053 0.000 1.057 112 V CA -0.581 61.730 62.300 0.018 0.000 1.012 112 V CB 0.951 32.839 31.823 0.109 0.000 1.006 112 V HN 0.683 nan 8.190 nan 0.000 0.477 113 A N 6.351 129.163 122.820 -0.013 0.000 2.366 113 A HA 0.619 4.940 4.320 0.001 0.000 0.272 113 A C -0.419 177.248 177.584 0.137 0.000 1.135 113 A CA -0.349 51.663 52.037 -0.043 0.000 0.804 113 A CB -0.092 18.909 19.000 0.001 0.000 1.064 113 A HN 0.651 nan 8.150 nan 0.000 0.499 114 F N 1.673 121.656 119.950 0.054 0.000 2.450 114 F HA 0.510 5.038 4.527 0.001 0.000 0.339 114 F C 1.303 177.148 175.800 0.075 0.000 1.146 114 F CA -0.086 57.961 58.000 0.078 0.000 1.267 114 F CB 0.853 39.908 39.000 0.093 0.000 1.178 114 F HN 0.769 nan 8.300 nan 0.000 0.585 115 S N -0.542 115.321 115.700 0.271 0.000 2.757 115 S HA 0.321 4.791 4.470 0.001 0.000 0.285 115 S C 0.062 174.624 174.600 -0.065 0.000 1.196 115 S CA -0.776 57.486 58.200 0.104 0.000 0.856 115 S CB 1.203 64.489 63.200 0.143 0.000 1.212 115 S HN 0.342 nan 8.310 nan 0.000 0.516 116 D N 0.106 120.306 120.400 -0.332 0.000 2.265 116 D HA -0.002 4.639 4.640 0.001 0.000 0.208 116 D C 0.819 176.718 176.300 -0.667 0.000 0.977 116 D CA 1.632 55.258 54.000 -0.624 0.000 0.871 116 D CB -0.314 39.889 40.800 -0.995 0.000 0.925 116 D HN 0.610 nan 8.370 nan 0.000 0.485 117 Y N -0.670 119.608 120.300 -0.037 0.000 2.444 117 Y HA 0.367 4.918 4.550 0.001 0.000 0.249 117 Y C 0.759 176.632 175.900 -0.045 0.000 1.134 117 Y CA -0.230 57.832 58.100 -0.063 0.000 1.261 117 Y CB 0.785 39.220 38.460 -0.042 0.000 1.143 117 Y HN -0.191 nan 8.280 nan 0.000 0.523 118 I N 0.465 121.098 120.570 0.105 0.000 2.468 118 I HA 0.359 4.530 4.170 0.001 0.000 0.284 118 I C -1.321 174.841 176.117 0.075 0.000 1.038 118 I CA -0.502 60.873 61.300 0.127 0.000 1.083 118 I CB 1.617 39.749 38.000 0.219 0.000 1.223 118 I HN 0.050 nan 8.210 nan 0.000 0.443 119 H N 7.023 125.995 119.070 -0.162 0.000 3.140 119 H HA 0.359 4.916 4.556 0.001 0.000 0.336 119 H C -2.942 172.322 175.328 -0.108 0.000 1.142 119 H CA -0.867 54.964 56.048 -0.363 0.000 1.308 119 H CB 2.953 32.589 29.762 -0.211 0.000 1.970 119 H HN 0.199 nan 8.280 nan 0.000 0.521 120 P HA 0.098 nan 4.420 nan 0.000 0.275 120 P C -0.540 176.797 177.300 0.062 0.000 1.228 120 P CA -0.282 62.745 63.100 -0.122 0.000 0.786 120 P CB 1.519 33.072 31.700 -0.244 0.000 0.927 121 V N 2.961 122.821 119.914 -0.090 0.000 2.863 121 V HA 0.211 4.332 4.120 0.001 0.000 0.307 121 V C -0.044 175.850 176.094 -0.334 0.000 1.061 121 V CA -0.420 61.534 62.300 -0.578 0.000 1.024 121 V CB 1.128 32.316 31.823 -1.059 0.000 1.049 121 V HN 0.683 nan 8.190 nan 0.000 0.471 122 C N 5.535 124.580 119.300 -0.425 0.000 2.534 122 C HA 0.451 4.911 4.460 0.001 0.000 0.385 122 C C 0.226 175.152 174.990 -0.107 0.000 1.264 122 C CA -0.831 57.985 59.018 -0.336 0.000 2.342 122 C CB -0.190 27.057 27.740 -0.822 0.000 2.564 122 C HN 0.705 nan 8.230 nan 0.000 0.603 123 L N 4.869 126.129 121.223 0.061 0.000 2.307 123 L HA 0.397 4.737 4.340 0.001 0.000 0.282 123 L C -1.813 175.272 176.870 0.357 0.000 1.051 123 L CA -1.344 53.613 54.840 0.196 0.000 0.804 123 L CB 0.962 43.109 42.059 0.146 0.000 1.197 123 L HN 0.460 nan 8.230 nan 0.000 0.431 124 P HA 0.105 nan 4.420 nan 0.000 0.274 124 P C -1.430 175.968 177.300 0.163 0.000 1.231 124 P CA -0.449 62.765 63.100 0.190 0.000 0.790 124 P CB 0.736 32.472 31.700 0.061 0.000 0.951 125 D N -0.425 119.949 120.400 -0.043 0.000 2.388 125 D HA 0.246 4.886 4.640 0.001 0.000 0.254 125 D C 1.477 177.486 176.300 -0.486 0.000 1.111 125 D CA -0.926 53.036 54.000 -0.062 0.000 0.993 125 D CB 0.934 41.703 40.800 -0.052 0.000 1.118 125 D HN 0.232 nan 8.370 nan 0.000 0.502 126 R N -0.132 120.026 120.500 -0.570 0.000 2.119 126 R HA -0.263 4.077 4.340 0.001 0.000 0.246 126 R C 1.241 177.188 176.300 -0.587 0.000 1.146 126 R CA 1.848 57.364 56.100 -0.973 0.000 0.962 126 R CB -0.109 30.020 30.300 -0.285 0.000 0.863 126 R HN 0.566 nan 8.270 nan 0.000 0.442 127 E N -0.331 119.663 120.200 -0.343 0.000 2.158 127 E HA -0.008 4.343 4.350 0.001 0.000 0.191 127 E C 0.197 176.632 176.600 -0.274 0.000 0.982 127 E CA 1.003 57.255 56.400 -0.246 0.000 0.823 127 E CB 0.102 29.705 29.700 -0.162 0.000 0.766 127 E HN 0.166 nan 8.360 nan 0.000 0.468 128 T N 1.553 115.903 114.554 -0.340 0.000 2.784 128 T HA 0.178 4.529 4.350 0.001 0.000 0.291 128 T C 0.826 175.317 174.700 -0.348 0.000 0.942 128 T CA 0.371 62.236 62.100 -0.393 0.000 1.161 128 T CB 0.178 68.665 68.868 -0.636 0.000 0.885 128 T HN 0.205 nan 8.240 nan 0.000 0.534 129 L N 1.642 122.793 121.223 -0.119 0.000 2.299 129 L HA -0.139 4.201 4.340 0.001 0.000 0.474 129 L C 0.558 177.326 176.870 -0.171 0.000 0.727 129 L CA 0.408 55.238 54.840 -0.017 0.000 2.891 129 L CB -1.007 41.025 42.059 -0.045 0.000 0.888 129 L HN 0.529 nan 8.230 nan 0.000 0.680 130 L N 2.709 123.757 121.223 -0.292 0.000 2.391 130 L HA 0.201 4.542 4.340 0.001 0.000 0.249 130 L C 0.330 176.942 176.870 -0.431 0.000 1.308 130 L CA 0.591 55.194 54.840 -0.396 0.000 1.209 130 L CB 0.059 41.863 42.059 -0.425 0.000 1.401 130 L HN 0.205 nan 8.230 nan 0.000 0.416 131 Q N 1.185 120.647 119.800 -0.563 0.000 2.375 131 Q HA 0.570 4.911 4.340 0.001 0.000 0.271 131 Q C -0.264 175.481 176.000 -0.425 0.000 1.074 131 Q CA -0.898 54.535 55.803 -0.617 0.000 0.808 131 Q CB 2.781 30.860 28.738 -1.099 0.000 1.327 131 Q HN 0.497 nan 8.270 nan 0.000 0.441 132 A N 0.797 123.457 122.820 -0.266 0.000 2.567 132 A HA 0.370 4.690 4.320 0.001 0.000 0.240 132 A C 1.220 178.775 177.584 -0.047 0.000 1.053 132 A CA 1.362 53.313 52.037 -0.143 0.000 0.755 132 A CB -0.665 18.267 19.000 -0.114 0.000 0.978 132 A HN 1.066 nan 8.150 nan 0.000 0.507 133 G N 0.995 109.806 108.800 0.019 0.000 2.358 133 G HA2 -0.234 3.727 3.960 0.001 0.000 0.224 133 G HA3 -0.234 3.727 3.960 0.001 0.000 0.224 133 G C 0.150 175.169 174.900 0.198 0.000 1.073 133 G CA 0.295 45.462 45.100 0.111 0.000 0.635 133 G HN 0.837 nan 8.290 nan 0.000 0.509 134 Y N 2.392 122.655 120.300 -0.062 0.000 2.511 134 Y HA 0.522 5.072 4.550 0.001 0.000 0.332 134 Y C 1.178 177.055 175.900 -0.038 0.000 1.177 134 Y CA -0.379 57.686 58.100 -0.060 0.000 1.422 134 Y CB 0.583 38.992 38.460 -0.085 0.000 1.271 134 Y HN 0.159 nan 8.280 nan 0.000 0.550 135 K N 2.035 122.480 120.400 0.075 0.000 2.156 135 K HA 0.611 4.932 4.320 0.001 0.000 0.271 135 K C 0.391 176.970 176.600 -0.035 0.000 0.995 135 K CA -0.521 55.783 56.287 0.028 0.000 0.890 135 K CB 1.488 33.986 32.500 -0.005 0.000 1.073 135 K HN 0.865 nan 8.250 nan 0.000 0.454 136 G N 1.333 110.040 108.800 -0.156 0.000 2.887 136 G HA2 0.530 4.491 3.960 0.001 0.000 0.277 136 G HA3 0.530 4.491 3.960 0.001 0.000 0.277 136 G C -1.220 173.300 174.900 -0.632 0.000 1.346 136 G CA -0.568 44.100 45.100 -0.720 0.000 1.058 136 G HN 0.538 nan 8.290 nan 0.000 0.535 137 R N -1.042 119.057 120.500 -0.669 0.000 2.628 137 R HA 0.600 4.940 4.340 0.001 0.000 0.288 137 R C -1.840 174.316 176.300 -0.240 0.000 0.980 137 R CA -0.451 55.485 56.100 -0.274 0.000 0.891 137 R CB 2.230 32.510 30.300 -0.034 0.000 1.188 137 R HN 0.351 nan 8.270 nan 0.000 0.450 138 V N 2.872 122.744 119.914 -0.071 0.000 2.604 138 V HA 0.548 4.669 4.120 0.001 0.000 0.305 138 V C -0.365 175.746 176.094 0.028 0.000 1.043 138 V CA -0.674 61.664 62.300 0.064 0.000 0.888 138 V CB 1.944 33.899 31.823 0.220 0.000 0.995 138 V HN 0.987 nan 8.190 nan 0.000 0.429 139 T N 0.500 115.063 114.554 0.015 0.000 2.900 139 T HA 0.960 5.310 4.350 0.001 0.000 0.295 139 T C -0.167 174.455 174.700 -0.130 0.000 1.044 139 T CA -0.314 61.727 62.100 -0.097 0.000 0.995 139 T CB 2.104 70.875 68.868 -0.161 0.000 1.072 139 T HN 1.436 nan 8.240 nan 0.000 0.473 140 G N 0.043 108.684 108.800 -0.266 0.000 2.328 140 G HA2 0.404 4.365 3.960 0.001 0.000 0.295 140 G HA3 0.404 4.365 3.960 0.001 0.000 0.295 140 G C -1.230 173.483 174.900 -0.312 0.000 1.413 140 G CA -0.867 44.064 45.100 -0.282 0.000 0.817 140 G HN 0.659 nan 8.290 nan 0.000 0.546 141 W N 1.129 122.457 121.300 0.046 0.000 3.223 141 W HA 0.380 5.041 4.660 0.001 0.000 0.389 141 W C 1.072 177.616 176.519 0.042 0.000 1.118 141 W CA -0.117 57.246 57.345 0.030 0.000 1.902 141 W CB 0.757 30.235 29.460 0.030 0.000 1.094 141 W HN 0.784 nan 8.180 nan 0.000 0.666 142 G N 1.188 110.112 108.800 0.206 0.000 2.653 142 G HA2 0.059 4.019 3.960 0.001 0.000 0.265 142 G HA3 0.059 4.019 3.960 0.001 0.000 0.265 142 G C 0.080 175.050 174.900 0.117 0.000 1.237 142 G CA -0.620 44.574 45.100 0.157 0.000 0.946 142 G HN 0.100 nan 8.290 nan 0.000 0.522 143 N N -0.962 117.796 118.700 0.097 0.000 2.374 143 N HA 0.037 4.777 4.740 0.001 0.000 0.241 143 N C 1.160 176.708 175.510 0.065 0.000 1.262 143 N CA -0.290 52.806 53.050 0.076 0.000 0.880 143 N CB 1.006 39.533 38.487 0.066 0.000 1.105 143 N HN 0.303 nan 8.380 nan 0.000 0.438 144 L N 0.512 121.768 121.223 0.055 0.000 2.558 144 L HA 0.176 4.517 4.340 0.001 0.000 0.225 144 L C 0.283 177.178 176.870 0.041 0.000 1.128 144 L CA 0.744 55.612 54.840 0.046 0.000 0.868 144 L CB -0.221 41.862 42.059 0.039 0.000 1.006 144 L HN 0.446 nan 8.230 nan 0.000 0.454 145 K N 0.032 120.457 120.400 0.042 0.000 2.542 145 K HA 0.229 4.549 4.320 0.001 0.000 0.259 145 K C -0.716 175.908 176.600 0.039 0.000 0.932 145 K CA -0.651 55.659 56.287 0.037 0.000 0.820 145 K CB 2.801 35.320 32.500 0.031 0.000 1.345 145 K HN -0.132 nan 8.250 nan 0.000 0.432 151 Q N 1.238 121.067 119.800 0.048 0.000 2.377 151 Q HA 0.536 4.877 4.340 0.001 0.000 0.271 151 Q C -2.770 173.269 176.000 0.064 0.000 1.077 151 Q CA -1.846 53.995 55.803 0.064 0.000 0.820 151 Q CB 2.977 31.754 28.738 0.066 0.000 1.347 151 Q HN 0.238 nan 8.270 nan 0.000 0.444 152 P HA 0.084 nan 4.420 nan 0.000 0.282 152 P C 0.096 177.444 177.300 0.079 0.000 1.249 152 P CA -0.239 62.905 63.100 0.074 0.000 0.806 152 P CB 1.685 33.434 31.700 0.082 0.000 0.984 153 S N 1.228 116.956 115.700 0.047 0.000 2.371 153 S HA 0.025 4.495 4.470 0.001 0.000 0.224 153 S C 0.907 175.522 174.600 0.024 0.000 1.029 153 S CA 1.008 59.228 58.200 0.033 0.000 0.978 153 S CB -0.401 62.810 63.200 0.018 0.000 0.833 153 S HN 0.463 nan 8.310 nan 0.000 0.466 154 V N -0.860 119.045 119.914 -0.015 0.000 3.126 154 V HA 0.679 4.799 4.120 0.001 0.000 0.314 154 V C -0.265 175.760 176.094 -0.115 0.000 1.138 154 V CA -1.509 60.704 62.300 -0.144 0.000 1.034 154 V CB 1.112 32.627 31.823 -0.513 0.000 1.075 154 V HN 0.230 nan 8.190 nan 0.000 0.442 155 L N 2.609 123.678 121.223 -0.256 0.000 2.615 155 L HA 0.229 4.570 4.340 0.001 0.000 0.284 155 L C 0.231 176.905 176.870 -0.327 0.000 1.237 155 L CA 1.250 55.740 54.840 -0.582 0.000 0.905 155 L CB -0.140 41.550 42.059 -0.614 0.000 1.149 155 L HN 0.842 nan 8.230 nan 0.000 0.499 156 Q N 3.750 123.364 119.800 -0.309 0.000 2.248 156 Q HA 0.623 4.964 4.340 0.001 0.000 0.263 156 Q C -1.118 174.794 176.000 -0.146 0.000 1.007 156 Q CA -0.591 55.119 55.803 -0.155 0.000 0.877 156 Q CB 2.345 31.031 28.738 -0.086 0.000 1.315 156 Q HN 0.563 nan 8.270 nan 0.000 0.454 157 V N 0.917 120.784 119.914 -0.078 0.000 2.841 157 V HA 0.760 4.881 4.120 0.001 0.000 0.310 157 V C -1.571 174.519 176.094 -0.007 0.000 1.090 157 V CA -0.647 61.619 62.300 -0.057 0.000 0.930 157 V CB 2.282 34.064 31.823 -0.069 0.000 1.014 157 V HN 0.528 nan 8.190 nan 0.000 0.425 158 V N 6.060 125.981 119.914 0.013 0.000 2.969 158 V HA 0.642 4.762 4.120 0.001 0.000 0.304 158 V C -1.335 174.785 176.094 0.043 0.000 1.192 158 V CA -0.693 61.637 62.300 0.051 0.000 0.962 158 V CB 2.693 34.567 31.823 0.085 0.000 1.045 158 V HN 0.982 nan 8.190 nan 0.000 0.428 159 N N 6.016 124.755 118.700 0.065 0.000 2.426 159 N HA 0.699 5.440 4.740 0.001 0.000 0.275 159 N C -1.110 174.434 175.510 0.056 0.000 1.019 159 N CA -0.118 52.954 53.050 0.037 0.000 0.941 159 N CB 1.723 40.247 38.487 0.061 0.000 1.123 159 N HN 0.585 nan 8.380 nan 0.000 0.486 160 L N 2.649 123.863 121.223 -0.016 0.000 2.388 160 L HA 0.581 4.921 4.340 0.001 0.000 0.264 160 L C -2.385 174.433 176.870 -0.087 0.000 0.998 160 L CA -1.975 52.799 54.840 -0.110 0.000 0.817 160 L CB 3.005 45.073 42.059 0.015 0.000 1.338 160 L HN 0.268 nan 8.230 nan 0.000 0.414 161 P HA 0.250 nan 4.420 nan 0.000 0.285 161 P C -0.383 176.895 177.300 -0.037 0.000 1.259 161 P CA -0.258 62.779 63.100 -0.105 0.000 0.794 161 P CB 1.033 32.629 31.700 -0.173 0.000 0.940 162 I N 2.233 122.813 120.570 0.017 0.000 2.752 162 I HA 0.022 4.192 4.170 0.001 0.000 0.287 162 I C 0.616 176.665 176.117 -0.113 0.000 1.188 162 I CA 0.197 61.457 61.300 -0.067 0.000 1.427 162 I CB 0.405 38.313 38.000 -0.154 0.000 1.365 162 I HN 0.068 nan 8.210 nan 0.000 0.585 163 V N 5.366 125.181 119.914 -0.165 0.000 2.667 163 V HA 0.191 4.311 4.120 0.001 0.000 0.308 163 V C -0.156 175.819 176.094 -0.198 0.000 1.048 163 V CA -0.916 61.244 62.300 -0.233 0.000 0.928 163 V CB 1.815 33.359 31.823 -0.464 0.000 1.004 163 V HN 0.648 nan 8.190 nan 0.000 0.444 164 E N 2.564 122.665 120.200 -0.166 0.000 2.502 164 E HA 0.034 4.385 4.350 0.001 0.000 0.261 164 E C 1.113 177.648 176.600 -0.108 0.000 0.974 164 E CA 0.256 56.585 56.400 -0.117 0.000 0.936 164 E CB 0.305 29.952 29.700 -0.087 0.000 0.926 164 E HN 0.402 nan 8.360 nan 0.000 0.459 165 R N 3.551 124.015 120.500 -0.060 0.000 2.083 165 R HA -0.131 4.209 4.340 0.001 0.000 0.237 165 R C -0.786 175.512 176.300 -0.004 0.000 1.137 165 R CA 1.517 57.607 56.100 -0.017 0.000 0.951 165 R CB -1.283 29.027 30.300 0.016 0.000 0.851 165 R HN 0.484 nan 8.270 nan 0.000 0.434 166 P HA -0.102 nan 4.420 nan 0.000 0.216 166 P C 1.444 178.746 177.300 0.002 0.000 1.150 166 P CA 1.015 64.119 63.100 0.007 0.000 0.837 166 P CB 0.008 31.709 31.700 0.002 0.000 0.786 167 V N -0.607 119.280 119.914 -0.046 0.000 2.343 167 V HA -0.276 3.845 4.120 0.001 0.000 0.247 167 V C 2.554 178.590 176.094 -0.097 0.000 1.051 167 V CA 1.905 64.159 62.300 -0.076 0.000 1.036 167 V CB -1.541 30.190 31.823 -0.153 0.000 0.654 167 V HN 0.205 nan 8.190 nan 0.000 0.451 168 c N 0.041 118.558 118.600 -0.139 0.000 2.413 168 c HA -0.195 4.375 4.570 0.001 0.000 0.277 168 c C 2.767 177.004 174.090 0.244 0.000 1.228 168 c CA 1.195 57.509 56.329 -0.026 0.000 1.731 168 c CB -1.033 41.453 42.510 -0.039 0.000 2.042 168 c HN 0.541 nan 8.230 nan 0.000 0.468 169 K N 0.479 120.982 120.400 0.172 0.000 2.057 169 K HA -0.137 4.184 4.320 0.001 0.000 0.207 169 K C 1.290 177.976 176.600 0.143 0.000 1.049 169 K CA 1.495 57.881 56.287 0.165 0.000 0.931 169 K CB -0.303 32.261 32.500 0.107 0.000 0.714 169 K HN 0.445 nan 8.250 nan 0.000 0.440 170 D N 0.075 120.546 120.400 0.118 0.000 2.363 170 D HA -0.061 4.580 4.640 0.001 0.000 0.226 170 D C 1.602 177.989 176.300 0.145 0.000 1.020 170 D CA 0.711 54.776 54.000 0.108 0.000 0.892 170 D CB 0.146 40.995 40.800 0.081 0.000 0.900 170 D HN 0.178 nan 8.370 nan 0.000 0.531 171 S N -1.756 114.070 115.700 0.210 0.000 2.524 171 S HA 0.070 4.541 4.470 0.001 0.000 0.216 171 S C 0.905 175.643 174.600 0.229 0.000 0.987 171 S CA -0.080 58.279 58.200 0.265 0.000 0.909 171 S CB 0.574 64.045 63.200 0.453 0.000 0.781 171 S HN 0.062 nan 8.310 nan 0.000 0.521 172 T N -0.002 114.673 114.554 0.201 0.000 2.868 172 T HA 0.482 4.832 4.350 0.001 0.000 0.306 172 T C -0.132 174.627 174.700 0.098 0.000 1.224 172 T CA -0.805 61.396 62.100 0.168 0.000 1.012 172 T CB 1.606 70.614 68.868 0.233 0.000 1.221 172 T HN 0.141 nan 8.240 nan 0.000 0.499 173 R N 1.261 121.794 120.500 0.056 0.000 2.280 173 R HA 0.266 4.607 4.340 0.001 0.000 0.195 173 R C 0.630 176.913 176.300 -0.028 0.000 0.935 173 R CA -0.017 56.090 56.100 0.012 0.000 1.033 173 R CB 0.094 30.392 30.300 -0.004 0.000 0.964 173 R HN 0.452 nan 8.270 nan 0.000 0.489 174 I N 2.166 122.704 120.570 -0.052 0.000 2.634 174 I HA 0.003 4.174 4.170 0.001 0.000 0.284 174 I C 0.856 176.927 176.117 -0.076 0.000 1.124 174 I CA -0.108 61.105 61.300 -0.146 0.000 1.417 174 I CB 0.312 38.105 38.000 -0.345 0.000 1.396 174 I HN 0.054 nan 8.210 nan 0.000 0.571 175 R N 6.176 126.620 120.500 -0.094 0.000 2.351 175 R HA 0.229 4.570 4.340 0.001 0.000 0.318 175 R C -0.806 175.485 176.300 -0.014 0.000 1.055 175 R CA -0.511 55.563 56.100 -0.044 0.000 0.968 175 R CB 0.370 30.635 30.300 -0.058 0.000 0.974 175 R HN 0.364 nan 8.270 nan 0.000 0.439 176 I N 4.803 125.401 120.570 0.047 0.000 2.365 176 I HA 0.128 4.298 4.170 0.001 0.000 0.291 176 I C 1.023 177.199 176.117 0.098 0.000 1.004 176 I CA -0.150 61.218 61.300 0.115 0.000 1.311 176 I CB 1.096 39.209 38.000 0.189 0.000 1.401 176 I HN 0.703 nan 8.210 nan 0.000 0.491 177 T N 0.609 115.228 114.554 0.110 0.000 2.937 177 T HA 0.347 4.698 4.350 0.001 0.000 0.283 177 T C 0.631 175.397 174.700 0.109 0.000 1.012 177 T CA -0.615 61.532 62.100 0.079 0.000 0.997 177 T CB 1.528 70.423 68.868 0.045 0.000 1.136 177 T HN 0.406 nan 8.240 nan 0.000 0.551 178 D N 0.362 120.805 120.400 0.073 0.000 2.351 178 D HA -0.020 4.621 4.640 0.001 0.000 0.216 178 D C 1.062 177.411 176.300 0.082 0.000 0.968 178 D CA 0.676 54.721 54.000 0.075 0.000 0.899 178 D CB -0.149 40.662 40.800 0.019 0.000 0.907 178 D HN 0.471 nan 8.370 nan 0.000 0.514 179 N N -0.104 118.646 118.700 0.085 0.000 2.314 179 N HA 0.093 4.834 4.740 0.001 0.000 0.200 179 N C 0.006 175.651 175.510 0.225 0.000 1.135 179 N CA 0.217 53.330 53.050 0.106 0.000 0.835 179 N CB 0.511 39.015 38.487 0.028 0.000 0.989 179 N HN 0.276 nan 8.380 nan 0.000 0.478 180 M N 0.232 119.990 119.600 0.264 0.000 2.501 180 M HA 0.461 4.941 4.480 0.001 0.000 0.293 180 M C -1.146 175.332 176.300 0.296 0.000 1.192 180 M CA -1.034 54.411 55.300 0.242 0.000 0.886 180 M CB 2.475 35.251 32.600 0.293 0.000 1.710 180 M HN -0.077 nan 8.290 nan 0.000 0.457 181 F N 0.106 120.113 119.950 0.094 0.000 2.629 181 F HA 0.937 5.464 4.527 0.001 0.000 0.316 181 F C -0.818 174.850 175.800 -0.220 0.000 1.081 181 F CA -1.362 56.596 58.000 -0.070 0.000 0.954 181 F CB 0.940 39.822 39.000 -0.196 0.000 1.337 181 F HN 0.833 nan 8.300 nan 0.000 0.474 182 c N 1.542 119.972 118.600 -0.284 0.000 2.667 182 c HA 1.023 5.594 4.570 0.001 0.000 0.323 182 c C -0.551 173.394 174.090 -0.241 0.000 1.214 182 c CA -0.113 55.834 56.329 -0.636 0.000 1.721 182 c CB 0.740 42.438 42.510 -1.353 0.000 2.275 182 c HN 1.513 nan 8.230 nan 0.000 0.491 183 A N 1.452 124.198 122.820 -0.122 0.000 2.520 183 A HA 0.737 5.058 4.320 0.001 0.000 0.298 183 A C -1.509 176.159 177.584 0.140 0.000 1.051 183 A CA -0.457 51.576 52.037 -0.007 0.000 0.690 183 A CB 0.639 19.630 19.000 -0.015 0.000 1.281 183 A HN 0.900 nan 8.150 nan 0.000 0.402 184 Y N 1.102 121.511 120.300 0.182 0.000 2.314 184 Y HA 0.264 4.814 4.550 0.001 0.000 0.334 184 Y C 1.569 177.579 175.900 0.183 0.000 1.266 184 Y CA 0.245 58.439 58.100 0.156 0.000 1.391 184 Y CB 1.046 39.557 38.460 0.085 0.000 1.306 184 Y HN 0.729 nan 8.280 nan 0.000 0.558 185 K N 1.001 121.618 120.400 0.361 0.000 2.400 185 K HA 0.040 4.361 4.320 0.001 0.000 0.194 185 K C -0.048 176.648 176.600 0.160 0.000 1.033 185 K CA 0.085 56.532 56.287 0.268 0.000 1.021 185 K CB 0.017 32.660 32.500 0.239 0.000 0.808 185 K HN 0.595 nan 8.250 nan 0.000 0.505 186 K N 1.580 121.762 120.400 -0.363 0.000 2.675 186 K HA -0.275 4.045 4.320 0.001 0.000 0.459 186 K C 0.135 176.460 176.600 -0.457 0.000 2.260 186 K CA 1.212 57.159 56.287 -0.566 0.000 1.686 186 K CB -0.151 31.686 32.500 -1.105 0.000 0.853 186 K HN 0.390 nan 8.250 nan 0.000 0.379 187 R N -0.342 120.055 120.500 -0.172 0.000 3.080 187 R HA 0.811 5.151 4.340 0.001 0.000 0.248 187 R C -0.291 176.148 176.300 0.233 0.000 1.324 187 R CA -0.732 55.437 56.100 0.115 0.000 1.036 187 R CB 1.608 31.939 30.300 0.052 0.000 1.360 187 R HN 0.927 nan 8.270 nan 0.000 0.479 188 G N 0.113 109.027 108.800 0.190 0.000 2.402 188 G HA2 0.292 4.252 3.960 0.001 0.000 0.666 188 G HA3 0.292 4.252 3.960 0.001 0.000 0.666 188 G C -2.030 172.960 174.900 0.151 0.000 1.402 188 G CA -0.148 45.050 45.100 0.164 0.000 0.920 188 G HN 0.791 nan 8.290 nan 0.000 0.651 189 D N -0.941 119.534 120.400 0.125 0.000 2.742 189 D HA 0.721 5.361 4.640 0.001 0.000 0.262 189 D C 0.282 176.652 176.300 0.116 0.000 1.240 189 D CA 0.697 54.770 54.000 0.121 0.000 0.752 189 D CB 1.392 42.238 40.800 0.076 0.000 1.290 189 D HN 1.313 nan 8.370 nan 0.000 0.420 190 A N 0.140 123.034 122.820 0.124 0.000 2.272 190 A HA 0.746 5.066 4.320 0.001 0.000 0.275 190 A C 0.092 177.720 177.584 0.073 0.000 1.096 190 A CA -0.072 52.026 52.037 0.102 0.000 0.822 190 A CB 0.694 19.757 19.000 0.106 0.000 1.088 190 A HN 0.711 nan 8.150 nan 0.000 0.495 191 c N -1.300 117.347 118.600 0.078 0.000 3.276 191 c HA 0.460 5.031 4.570 0.001 0.000 0.370 191 c C -0.698 173.446 174.090 0.090 0.000 1.624 191 c CA -0.616 55.758 56.329 0.075 0.000 1.179 191 c CB 0.690 43.242 42.510 0.068 0.000 1.909 191 c HN 0.919 nan 8.230 nan 0.000 0.434 192 E N 0.392 120.644 120.200 0.086 0.000 2.694 192 E HA 0.293 4.643 4.350 0.001 0.000 0.250 192 E C 1.019 177.685 176.600 0.110 0.000 0.963 192 E CA 1.826 58.283 56.400 0.095 0.000 0.949 192 E CB 0.183 29.930 29.700 0.077 0.000 0.911 192 E HN 1.324 nan 8.360 nan 0.000 0.500 193 G N 4.600 113.477 108.800 0.128 0.000 2.234 193 G HA2 -0.247 3.714 3.960 0.001 0.000 0.235 193 G HA3 -0.247 3.714 3.960 0.001 0.000 0.235 193 G C 0.722 175.728 174.900 0.177 0.000 0.997 193 G CA 0.218 45.408 45.100 0.151 0.000 0.623 193 G HN 0.535 nan 8.290 nan 0.000 0.514 194 D N 0.974 121.468 120.400 0.156 0.000 2.289 194 D HA 0.138 4.778 4.640 0.001 0.000 0.207 194 D C 1.956 178.350 176.300 0.157 0.000 0.966 194 D CA 1.073 55.163 54.000 0.150 0.000 0.868 194 D CB 0.107 40.980 40.800 0.121 0.000 0.943 194 D HN 0.708 nan 8.370 nan 0.000 0.514 195 S N -0.840 114.960 115.700 0.167 0.000 2.573 195 S HA 0.323 4.794 4.470 0.001 0.000 0.277 195 S C 1.489 176.161 174.600 0.121 0.000 1.346 195 S CA 0.506 58.817 58.200 0.185 0.000 1.034 195 S CB 1.482 64.896 63.200 0.357 0.000 0.879 195 S HN 0.365 nan 8.310 nan 0.000 0.528 196 G N 1.950 110.807 108.800 0.095 0.000 2.267 196 G HA2 -0.166 3.795 3.960 0.001 0.000 0.257 196 G HA3 -0.166 3.795 3.960 0.001 0.000 0.257 196 G C 0.670 175.660 174.900 0.150 0.000 0.998 196 G CA 0.300 45.444 45.100 0.074 0.000 0.620 196 G HN 1.490 nan 8.290 nan 0.000 0.529 197 G N 0.706 109.612 108.800 0.176 0.000 2.651 197 G HA2 0.578 4.539 3.960 0.001 0.000 0.260 197 G HA3 0.578 4.539 3.960 0.001 0.000 0.260 197 G C -2.140 172.906 174.900 0.243 0.000 1.216 197 G CA -0.194 45.026 45.100 0.200 0.000 0.913 197 G HN 0.382 nan 8.290 nan 0.000 0.535 198 P HA 0.299 nan 4.420 nan 0.000 0.294 198 P C -1.435 176.055 177.300 0.316 0.000 1.294 198 P CA -0.605 62.662 63.100 0.278 0.000 0.827 198 P CB 1.531 33.376 31.700 0.241 0.000 0.992 199 F N 5.266 125.335 119.950 0.198 0.000 2.334 199 F HA 0.367 4.894 4.527 0.001 0.000 0.367 199 F C -0.313 175.566 175.800 0.132 0.000 1.115 199 F CA -0.508 57.559 58.000 0.112 0.000 1.116 199 F CB 0.571 39.554 39.000 -0.028 0.000 1.230 199 F HN 0.154 nan 8.300 nan 0.000 0.484 200 V N 4.329 124.188 119.914 -0.092 0.000 2.994 200 V HA 0.716 4.837 4.120 0.001 0.000 0.318 200 V C -0.599 175.501 176.094 0.010 0.000 1.085 200 V CA -0.966 61.379 62.300 0.074 0.000 0.998 200 V CB 2.077 34.023 31.823 0.205 0.000 1.063 200 V HN 0.796 nan 8.190 nan 0.000 0.447 201 M N 2.227 121.914 119.600 0.145 0.000 2.433 201 M HA 0.509 4.990 4.480 0.001 0.000 0.290 201 M C -0.946 175.288 176.300 -0.110 0.000 1.173 201 M CA -0.529 54.782 55.300 0.017 0.000 0.905 201 M CB 2.751 35.347 32.600 -0.005 0.000 1.692 201 M HN 0.794 nan 8.290 nan 0.000 0.462 202 K N 1.354 121.427 120.400 -0.545 0.000 2.262 202 K HA 0.369 4.690 4.320 0.001 0.000 0.282 202 K C 0.288 176.649 176.600 -0.398 0.000 1.066 202 K CA -0.117 55.646 56.287 -0.873 0.000 0.901 202 K CB 1.494 33.051 32.500 -1.572 0.000 1.089 202 K HN 0.754 nan 8.250 nan 0.000 0.476 203 S N 3.759 119.345 115.700 -0.190 0.000 2.154 203 S HA -0.165 4.306 4.470 0.001 0.000 0.154 203 S C 0.807 175.319 174.600 -0.146 0.000 1.392 203 S CA 1.363 59.498 58.200 -0.109 0.000 2.418 203 S CB -0.254 62.961 63.200 0.026 0.000 0.325 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 1.315 120.009 118.700 -0.010 0.000 2.300 204 N HA -0.337 4.403 4.740 0.001 0.000 0.235 204 N C -0.149 175.360 175.510 -0.001 0.000 1.305 204 N CA 1.869 54.926 53.050 0.011 0.000 0.781 204 N CB -2.685 35.833 38.487 0.052 0.000 1.217 204 N HN 0.746 nan 8.380 nan 0.000 0.603 205 N N -2.942 115.732 118.700 -0.044 0.000 2.741 205 N HA -0.229 4.512 4.740 0.001 0.000 0.250 205 N C -0.843 174.605 175.510 -0.104 0.000 1.115 205 N CA 1.208 54.203 53.050 -0.091 0.000 0.724 205 N CB -0.867 37.589 38.487 -0.051 0.000 1.090 205 N HN 0.610 nan 8.380 nan 0.000 0.558 206 R N -0.472 119.974 120.500 -0.090 0.000 2.589 206 R HA 0.375 4.715 4.340 0.001 0.000 0.293 206 R C -0.736 175.435 176.300 -0.216 0.000 0.963 206 R CA -0.639 55.394 56.100 -0.112 0.000 0.905 206 R CB 0.838 31.039 30.300 -0.165 0.000 1.144 206 R HN 0.108 nan 8.270 nan 0.000 0.459 207 W N 2.307 123.487 121.300 -0.202 0.000 2.287 207 W HA 0.236 4.896 4.660 0.001 0.000 0.313 207 W C -0.369 175.842 176.519 -0.513 0.000 1.267 207 W CA 0.134 57.331 57.345 -0.248 0.000 1.201 207 W CB 0.430 29.739 29.460 -0.252 0.000 1.196 207 W HN 0.408 nan 8.180 nan 0.000 0.536 208 Y N 1.294 121.580 120.300 -0.024 0.000 2.429 208 Y HA 0.218 4.769 4.550 0.001 0.000 0.342 208 Y C 0.206 176.086 175.900 -0.034 0.000 1.004 208 Y CA -1.297 56.767 58.100 -0.062 0.000 1.075 208 Y CB 1.760 40.196 38.460 -0.040 0.000 1.214 208 Y HN 0.298 nan 8.280 nan 0.000 0.455 209 Q N 3.202 123.062 119.800 0.101 0.000 2.361 209 Q HA 0.192 4.532 4.340 0.001 0.000 0.250 209 Q C 0.025 176.170 176.000 0.242 0.000 1.023 209 Q CA -0.367 55.517 55.803 0.136 0.000 0.915 209 Q CB 0.589 29.374 28.738 0.078 0.000 1.238 209 Q HN 0.746 nan 8.270 nan 0.000 0.451 210 M N 1.768 121.551 119.600 0.305 0.000 2.466 210 M HA 0.272 4.753 4.480 0.001 0.000 0.265 210 M C 0.763 177.309 176.300 0.410 0.000 1.122 210 M CA 0.572 56.044 55.300 0.286 0.000 1.157 210 M CB -0.097 32.627 32.600 0.207 0.000 1.352 210 M HN 0.540 nan 8.290 nan 0.000 0.464 211 G N 0.135 109.258 108.800 0.538 0.000 2.642 211 G HA2 0.729 4.690 3.960 0.001 0.000 0.293 211 G HA3 0.729 4.690 3.960 0.001 0.000 0.293 211 G C -1.401 173.744 174.900 0.409 0.000 1.341 211 G CA -0.590 44.796 45.100 0.477 0.000 0.916 211 G HN 0.127 nan 8.290 nan 0.000 0.474 212 I N 0.545 121.308 120.570 0.323 0.000 2.474 212 I HA 0.266 4.436 4.170 0.001 0.000 0.294 212 I C 0.070 176.341 176.117 0.257 0.000 1.005 212 I CA -1.104 60.372 61.300 0.293 0.000 1.113 212 I CB 2.355 40.483 38.000 0.213 0.000 1.289 212 I HN 0.112 nan 8.210 nan 0.000 0.436 213 V N 5.041 125.105 119.914 0.250 0.000 2.458 213 V HA -0.040 4.081 4.120 0.001 0.000 0.287 213 V C 0.875 176.982 176.094 0.022 0.000 1.009 213 V CA 0.723 63.020 62.300 -0.005 0.000 1.091 213 V CB 0.560 32.449 31.823 0.110 0.000 0.960 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.301 120.935 115.700 -0.110 0.000 2.877 214 S HA 0.321 4.791 4.470 0.001 0.000 0.230 214 S C -0.015 174.710 174.600 0.209 0.000 0.999 214 S CA -0.021 58.282 58.200 0.172 0.000 0.866 214 S CB 0.524 63.831 63.200 0.177 0.000 0.819 214 S HN 0.874 nan 8.310 nan 0.000 0.607 215 W N -0.135 121.106 121.300 -0.097 0.000 3.066 215 W HA 0.649 5.309 4.660 0.001 0.000 0.330 215 W C -0.585 175.932 176.519 -0.004 0.000 1.253 215 W CA -0.698 56.592 57.345 -0.091 0.000 1.187 215 W CB 0.325 29.703 29.460 -0.136 0.000 1.434 215 W HN 0.399 nan 8.180 nan 0.000 0.572 216 G N 0.353 109.303 108.800 0.250 0.000 2.721 216 G HA2 0.613 4.574 3.960 0.001 0.000 0.296 216 G HA3 0.613 4.574 3.960 0.001 0.000 0.296 216 G C -1.862 173.225 174.900 0.311 0.000 1.383 216 G CA -0.784 44.433 45.100 0.195 0.000 0.788 216 G HN 0.499 nan 8.290 nan 0.000 0.500 220 c N 0.027 118.652 118.600 0.041 0.000 2.481 220 c HA 0.744 5.314 4.570 0.001 0.000 0.324 220 c C -0.515 173.591 174.090 0.027 0.000 1.170 220 c CA -0.132 56.220 56.329 0.039 0.000 1.361 220 c CB 0.516 43.053 42.510 0.046 0.000 1.977 220 c HN 1.142 nan 8.230 nan 0.000 0.459 221 D N 2.287 122.699 120.400 0.019 0.000 5.864 221 D HA -0.144 4.496 4.640 0.001 0.000 0.244 221 D C -1.180 175.115 176.300 -0.009 0.000 1.511 221 D CA 1.242 55.249 54.000 0.012 0.000 1.451 221 D CB 0.079 40.900 40.800 0.034 0.000 0.732 221 D HN 0.647 nan 8.370 nan 0.000 0.394 222 D N 2.309 122.678 120.400 -0.053 0.000 2.308 222 D HA 0.630 5.270 4.640 0.001 0.000 0.242 222 D C 1.518 177.769 176.300 -0.082 0.000 1.059 222 D CA 0.675 54.639 54.000 -0.061 0.000 0.830 222 D CB 1.195 41.984 40.800 -0.019 0.000 1.161 222 D HN 0.661 nan 8.370 nan 0.000 0.494 223 G N 1.921 110.637 108.800 -0.140 0.000 2.179 223 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 223 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 223 G C 0.393 175.189 174.900 -0.173 0.000 0.977 223 G CA 0.130 45.175 45.100 -0.092 0.000 0.641 223 G HN 0.376 nan 8.290 nan 0.000 0.533 224 K N -0.632 119.550 120.400 -0.364 0.000 2.238 224 K HA 0.783 5.104 4.320 0.001 0.000 0.239 224 K C -0.942 175.217 176.600 -0.735 0.000 0.987 224 K CA -0.642 55.469 56.287 -0.293 0.000 0.857 224 K CB 1.675 34.135 32.500 -0.067 0.000 1.154 224 K HN 0.192 nan 8.250 nan 0.000 0.439 225 Y N -1.545 118.768 120.300 0.022 0.000 2.562 225 Y HA 0.391 4.942 4.550 0.001 0.000 0.345 225 Y C 0.647 176.419 175.900 -0.214 0.000 1.045 225 Y CA -1.083 56.941 58.100 -0.128 0.000 1.028 225 Y CB 2.032 40.320 38.460 -0.287 0.000 1.297 225 Y HN 0.700 nan 8.280 nan 0.000 0.463 226 G N 1.215 109.961 108.800 -0.090 0.000 2.415 226 G HA2 0.472 4.433 3.960 0.001 0.000 0.269 226 G HA3 0.472 4.433 3.960 0.001 0.000 0.269 226 G C -1.468 173.055 174.900 -0.628 0.000 1.209 226 G CA -0.143 44.800 45.100 -0.262 0.000 0.835 226 G HN 0.329 nan 8.290 nan 0.000 0.534 227 F N 0.328 119.743 119.950 -0.893 0.000 2.469 227 F HA 0.544 5.071 4.527 0.001 0.000 0.332 227 F C -0.465 174.710 175.800 -1.041 0.000 1.103 227 F CA -0.430 56.984 58.000 -0.976 0.000 0.979 227 F CB 2.092 40.137 39.000 -1.591 0.000 1.137 227 F HN 0.323 nan 8.300 nan 0.000 0.463 228 Y N 0.124 120.029 120.300 -0.660 0.000 2.462 228 Y HA 0.400 4.951 4.550 0.001 0.000 0.346 228 Y C 0.212 175.823 175.900 -0.482 0.000 0.976 228 Y CA -1.340 56.350 58.100 -0.682 0.000 1.044 228 Y CB 1.760 39.454 38.460 -1.277 0.000 1.230 228 Y HN 0.408 nan 8.280 nan 0.000 0.455 229 T N 2.767 117.308 114.554 -0.021 0.000 2.888 229 T HA -0.043 4.308 4.350 0.001 0.000 0.301 229 T C -0.243 174.589 174.700 0.220 0.000 1.001 229 T CA -0.014 62.154 62.100 0.114 0.000 1.147 229 T CB -0.229 68.734 68.868 0.158 0.000 0.931 229 T HN 0.441 nan 8.240 nan 0.000 0.541 230 H N 4.505 123.693 119.070 0.195 0.000 3.067 230 H HA 0.190 4.747 4.556 0.001 0.000 0.265 230 H C 0.876 176.361 175.328 0.262 0.000 1.234 230 H CA -0.636 55.617 56.048 0.343 0.000 1.452 230 H CB -0.059 29.888 29.762 0.309 0.000 1.527 230 H HN 0.377 nan 8.280 nan 0.000 0.486 231 V N 6.094 126.319 119.914 0.519 0.000 2.358 231 V HA -0.250 3.871 4.120 0.001 0.000 0.246 231 V C 2.184 178.502 176.094 0.373 0.000 1.047 231 V CA 1.752 64.283 62.300 0.385 0.000 1.035 231 V CB -0.885 31.135 31.823 0.327 0.000 0.658 231 V HN 0.638 nan 8.190 nan 0.000 0.452 232 F N 1.392 121.561 119.950 0.365 0.000 2.126 232 F HA -0.185 4.343 4.527 0.001 0.000 0.299 232 F C 2.551 178.438 175.800 0.146 0.000 1.096 232 F CA 1.724 59.867 58.000 0.238 0.000 1.255 232 F CB -0.381 38.752 39.000 0.222 0.000 0.997 232 F HN -0.047 nan 8.300 nan 0.000 0.479 233 R N 0.134 120.572 120.500 -0.102 0.000 2.200 233 R HA -0.111 4.229 4.340 0.001 0.000 0.234 233 R C 1.517 177.693 176.300 -0.207 0.000 1.127 233 R CA 1.383 57.289 56.100 -0.324 0.000 0.989 233 R CB -0.439 29.621 30.300 -0.400 0.000 0.869 233 R HN 0.386 nan 8.270 nan 0.000 0.459 234 L N -0.166 121.023 121.223 -0.057 0.000 2.769 234 L HA 0.143 4.483 4.340 0.001 0.000 0.240 234 L C 1.896 178.843 176.870 0.128 0.000 1.163 234 L CA -0.097 54.792 54.840 0.083 0.000 0.962 234 L CB 0.135 42.287 42.059 0.155 0.000 1.258 234 L HN -0.012 nan 8.230 nan 0.000 0.513 235 K N 1.157 121.519 120.400 -0.064 0.000 2.148 235 K HA -0.124 4.196 4.320 0.001 0.000 0.204 235 K C 1.734 178.318 176.600 -0.027 0.000 1.050 235 K CA 1.114 57.383 56.287 -0.031 0.000 0.942 235 K CB 0.255 32.694 32.500 -0.102 0.000 0.724 235 K HN 0.260 nan 8.250 nan 0.000 0.446 236 K N -0.512 119.856 120.400 -0.052 0.000 2.097 236 K HA -0.199 4.121 4.320 0.001 0.000 0.206 236 K C 1.754 178.367 176.600 0.021 0.000 1.049 236 K CA 1.639 57.910 56.287 -0.026 0.000 0.933 236 K CB -0.261 32.226 32.500 -0.022 0.000 0.717 236 K HN 0.289 nan 8.250 nan 0.000 0.442 237 W N 1.924 123.197 121.300 -0.046 0.000 2.355 237 W HA -0.136 4.524 4.660 0.001 0.000 0.309 237 W C 1.517 177.987 176.519 -0.081 0.000 1.206 237 W CA 1.253 58.566 57.345 -0.052 0.000 1.284 237 W CB -0.260 29.201 29.460 0.003 0.000 1.145 237 W HN -0.100 nan 8.180 nan 0.000 0.502 238 I N 0.578 121.092 120.570 -0.094 0.000 2.118 238 I HA -0.409 3.762 4.170 0.001 0.000 0.241 238 I C 2.726 178.553 176.117 -0.482 0.000 1.070 238 I CA 1.602 62.684 61.300 -0.364 0.000 1.327 238 I CB -0.830 37.133 38.000 -0.061 0.000 1.034 238 I HN 0.071 nan 8.210 nan 0.000 0.405 239 Q N 0.589 120.211 119.800 -0.297 0.000 2.124 239 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 239 Q C 2.162 177.958 176.000 -0.340 0.000 0.977 239 Q CA 1.409 57.042 55.803 -0.284 0.000 0.850 239 Q CB -0.355 28.286 28.738 -0.161 0.000 0.901 239 Q HN 0.491 nan 8.270 nan 0.000 0.429 240 K N 0.400 120.597 120.400 -0.337 0.000 2.009 240 K HA -0.133 4.187 4.320 0.001 0.000 0.210 240 K C 2.066 178.390 176.600 -0.460 0.000 1.049 240 K CA 1.414 57.501 56.287 -0.333 0.000 0.929 240 K CB 0.013 32.361 32.500 -0.253 0.000 0.714 240 K HN 0.002 nan 8.250 nan 0.000 0.440 241 V N 1.646 121.176 119.914 -0.639 0.000 2.287 241 V HA -0.271 3.849 4.120 0.001 0.000 0.248 241 V C 2.368 178.071 176.094 -0.651 0.000 1.053 241 V CA 1.850 63.753 62.300 -0.661 0.000 1.027 241 V CB -0.298 30.891 31.823 -1.057 0.000 0.646 241 V HN 0.336 nan 8.190 nan 0.000 0.447 242 I N -0.186 119.902 120.570 -0.803 0.000 2.202 242 I HA -0.195 3.976 4.170 0.001 0.000 0.242 242 I C 2.314 178.195 176.117 -0.394 0.000 1.091 242 I CA 1.525 62.320 61.300 -0.842 0.000 1.368 242 I CB -0.455 37.006 38.000 -0.899 0.000 1.058 242 I HN 0.313 nan 8.210 nan 0.000 0.410 243 D N 0.339 120.531 120.400 -0.346 0.000 2.104 243 D HA -0.276 4.365 4.640 0.001 0.000 0.194 243 D C 2.011 178.159 176.300 -0.253 0.000 0.994 243 D CA 1.408 55.266 54.000 -0.237 0.000 0.830 243 D CB -0.322 40.348 40.800 -0.217 0.000 0.959 243 D HN 0.409 nan 8.370 nan 0.000 0.452 244 Q N -0.867 118.687 119.800 -0.410 0.000 2.049 244 Q HA -0.079 4.262 4.340 0.001 0.000 0.198 244 Q C 1.504 177.185 176.000 -0.532 0.000 0.971 244 Q CA 1.224 56.666 55.803 -0.602 0.000 0.833 244 Q CB -0.070 28.029 28.738 -1.066 0.000 0.896 244 Q HN 0.302 nan 8.270 nan 0.000 0.434 245 F N -0.392 119.534 119.950 -0.041 0.000 2.721 245 F HA 0.362 4.889 4.527 0.001 0.000 0.301 245 F C 1.082 177.052 175.800 0.283 0.000 1.096 245 F CA -0.314 57.754 58.000 0.113 0.000 1.308 245 F CB 0.642 39.707 39.000 0.108 0.000 1.086 245 F HN 0.054 nan 8.300 nan 0.000 0.587 246 G N 0.684 109.741 108.800 0.428 0.000 2.448 246 G HA2 0.482 4.442 3.960 0.001 0.000 0.285 246 G HA3 0.482 4.442 3.960 0.001 0.000 0.285 246 G C -0.627 174.414 174.900 0.235 0.000 1.176 246 G CA -0.366 45.033 45.100 0.497 0.000 0.852 246 G HN 0.110 nan 8.290 nan 0.000 0.530 247 E N 0.000 120.317 120.200 0.195 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.465 56.400 0.109 0.000 0.976 247 E CB 0.000 29.747 29.700 0.079 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440