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 1o0d_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.335 61.300 0.059 0.000 1.566 16 I CB 0.000 38.019 38.000 0.031 0.000 1.214 17 V N 5.231 125.186 119.914 0.068 0.000 2.513 17 V HA 0.536 4.657 4.120 0.003 0.000 0.299 17 V C 0.504 176.636 176.094 0.064 0.000 1.035 17 V CA -0.456 61.881 62.300 0.061 0.000 0.889 17 V CB 1.619 33.480 31.823 0.062 0.000 0.988 17 V HN 0.846 nan 8.190 nan 0.000 0.440 18 E N 1.616 121.846 120.200 0.050 0.000 2.637 18 E HA -0.180 4.172 4.350 0.003 0.000 0.265 18 E C 0.487 177.118 176.600 0.051 0.000 1.073 18 E CA 1.091 57.519 56.400 0.046 0.000 0.778 18 E CB -1.232 28.499 29.700 0.050 0.000 1.362 18 E HN 1.033 nan 8.360 nan 0.000 0.413 19 G N -0.499 108.327 108.800 0.044 0.000 2.890 19 G HA2 0.765 4.727 3.960 0.003 0.000 0.189 19 G HA3 0.765 4.727 3.960 0.003 0.000 0.189 19 G C -0.099 174.815 174.900 0.023 0.000 1.342 19 G CA 0.399 45.522 45.100 0.038 0.000 1.026 19 G HN 0.554 nan 8.290 nan 0.000 0.579 20 S N -1.454 114.253 115.700 0.011 0.000 2.611 20 S HA 0.404 4.875 4.470 0.003 0.000 0.268 20 S C -2.028 172.570 174.600 -0.003 0.000 1.156 20 S CA -0.825 57.380 58.200 0.008 0.000 0.817 20 S CB 1.627 64.835 63.200 0.013 0.000 1.122 20 S HN 0.320 nan 8.310 nan 0.000 0.466 21 D N 1.969 122.373 120.400 0.007 0.000 2.412 21 D HA 0.501 5.142 4.640 0.003 0.000 0.257 21 D C 0.741 177.061 176.300 0.033 0.000 1.217 21 D CA 0.606 54.616 54.000 0.017 0.000 0.897 21 D CB 0.717 41.544 40.800 0.045 0.000 1.132 21 D HN 0.875 nan 8.370 nan 0.000 0.493 22 A N 3.550 126.385 122.820 0.025 0.000 2.448 22 A HA 0.245 4.566 4.320 0.003 0.000 0.239 22 A C 0.706 178.354 177.584 0.107 0.000 1.080 22 A CA -0.378 51.674 52.037 0.025 0.000 0.779 22 A CB 0.251 19.233 19.000 -0.030 0.000 1.026 22 A HN 0.605 nan 8.150 nan 0.000 0.499 23 E N 1.434 121.635 120.200 0.003 0.000 2.250 23 E HA 0.469 4.821 4.350 0.003 0.000 0.265 23 E C -0.630 175.888 176.600 -0.137 0.000 1.033 23 E CA -0.965 55.403 56.400 -0.052 0.000 0.888 23 E CB 0.652 30.319 29.700 -0.055 0.000 1.151 23 E HN 0.415 nan 8.360 nan 0.000 0.412 24 I N 1.491 121.920 120.570 -0.234 0.000 2.826 24 I HA -0.032 4.139 4.170 0.003 0.000 0.295 24 I C 1.528 177.582 176.117 -0.104 0.000 1.213 24 I CA 1.443 62.606 61.300 -0.228 0.000 1.436 24 I CB -0.792 37.105 38.000 -0.171 0.000 1.348 24 I HN 1.054 nan 8.210 nan 0.000 0.570 25 G N 5.317 114.083 108.800 -0.057 0.000 2.175 25 G HA2 -0.369 3.593 3.960 0.003 0.000 0.265 25 G HA3 -0.369 3.593 3.960 0.003 0.000 0.265 25 G C 0.990 175.731 174.900 -0.265 0.000 0.979 25 G CA 0.703 45.733 45.100 -0.117 0.000 0.663 25 G HN 0.669 nan 8.290 nan 0.000 0.533 26 M N -0.008 119.436 119.600 -0.261 0.000 2.229 26 M HA 0.143 4.624 4.480 0.003 0.000 0.264 26 M C 0.877 176.809 176.300 -0.613 0.000 1.063 26 M CA 1.986 57.079 55.300 -0.345 0.000 1.114 26 M CB 0.224 32.686 32.600 -0.229 0.000 1.387 26 M HN 0.153 nan 8.290 nan 0.000 0.420 27 S N 1.079 116.382 115.700 -0.661 0.000 2.128 27 S HA 0.283 4.754 4.470 0.003 0.000 0.157 27 S C -1.949 171.984 174.600 -1.110 0.000 1.650 27 S CA -1.040 56.501 58.200 -1.099 0.000 1.269 27 S CB 0.851 63.684 63.200 -0.612 0.000 1.227 27 S HN 0.315 nan 8.310 nan 0.000 0.405 28 P HA -0.088 nan 4.420 nan 0.000 0.224 28 P C 0.555 177.664 177.300 -0.317 0.000 1.142 28 P CA 0.963 63.730 63.100 -0.554 0.000 0.778 28 P CB -0.239 31.216 31.700 -0.409 0.000 0.764 29 W N -1.185 120.098 121.300 -0.029 0.000 3.114 29 W HA 0.420 5.082 4.660 0.003 0.000 0.279 29 W C 0.647 177.190 176.519 0.040 0.000 1.277 29 W CA -0.615 56.727 57.345 -0.005 0.000 1.630 29 W CB -1.433 28.012 29.460 -0.024 0.000 1.087 29 W HN -0.193 nan 8.180 nan 0.000 0.637 30 Q N 2.431 122.267 119.800 0.059 0.000 2.274 30 Q HA 0.269 4.611 4.340 0.003 0.000 0.280 30 Q C -0.672 175.472 176.000 0.240 0.000 1.047 30 Q CA 0.375 56.260 55.803 0.138 0.000 0.907 30 Q CB 0.738 29.436 28.738 -0.067 0.000 1.171 30 Q HN 0.128 nan 8.270 nan 0.000 0.381 31 V N 5.459 125.551 119.914 0.297 0.000 2.769 31 V HA 0.489 4.611 4.120 0.003 0.000 0.312 31 V C -0.347 175.978 176.094 0.386 0.000 1.061 31 V CA -0.937 61.546 62.300 0.304 0.000 0.931 31 V CB 1.946 33.909 31.823 0.233 0.000 1.010 31 V HN 0.933 nan 8.190 nan 0.000 0.433 32 M N 3.892 123.659 119.600 0.278 0.000 2.227 32 M HA 0.571 5.053 4.480 0.003 0.000 0.335 32 M C -1.780 174.621 176.300 0.169 0.000 1.053 32 M CA -0.810 54.613 55.300 0.205 0.000 0.973 32 M CB 1.296 33.810 32.600 -0.144 0.000 1.623 32 M HN 0.519 nan 8.290 nan 0.000 0.434 33 L N 5.903 127.237 121.223 0.186 0.000 2.283 33 L HA 0.393 4.734 4.340 0.003 0.000 0.287 33 L C -1.277 175.706 176.870 0.188 0.000 1.073 33 L CA 0.492 55.425 54.840 0.155 0.000 0.822 33 L CB 0.439 42.564 42.059 0.109 0.000 1.186 33 L HN 0.568 nan 8.230 nan 0.000 0.436 34 F N 4.385 124.332 119.950 -0.005 0.000 2.458 34 F HA 0.536 5.064 4.527 0.002 0.000 0.336 34 F C 0.617 176.405 175.800 -0.019 0.000 1.114 34 F CA -0.565 57.420 58.000 -0.025 0.000 0.987 34 F CB 1.005 39.979 39.000 -0.043 0.000 1.130 34 F HN 0.474 nan 8.300 nan 0.000 0.458 35 R N 1.719 121.879 120.500 -0.567 0.000 2.542 35 R HA 0.349 4.691 4.340 0.003 0.000 0.227 35 R C -0.275 175.778 176.300 -0.412 0.000 1.257 35 R CA -0.513 55.356 56.100 -0.385 0.000 1.053 35 R CB 0.798 30.899 30.300 -0.332 0.000 1.463 35 R HN 0.614 nan 8.270 nan 0.000 0.550 36 S N 1.861 117.495 115.700 -0.111 0.000 2.466 36 S HA 0.165 4.636 4.470 0.003 0.000 0.286 36 S C -1.872 172.672 174.600 -0.094 0.000 1.221 36 S CA -1.428 56.717 58.200 -0.091 0.000 1.091 36 S CB 0.253 63.419 63.200 -0.057 0.000 0.956 36 S HN 0.364 nan 8.310 nan 0.000 0.501 37 P HA 0.148 nan 4.420 nan 0.000 0.274 37 P C -0.957 176.227 177.300 -0.192 0.000 1.237 37 P CA -0.486 62.549 63.100 -0.108 0.000 0.793 37 P CB 0.462 32.112 31.700 -0.083 0.000 0.977 38 Q N 1.346 121.042 119.800 -0.174 0.000 2.286 38 Q HA 0.161 4.503 4.340 0.003 0.000 0.265 38 Q C 0.103 175.853 176.000 -0.417 0.000 1.080 38 Q CA 0.409 56.013 55.803 -0.330 0.000 0.906 38 Q CB 0.250 29.020 28.738 0.054 0.000 1.227 38 Q HN 0.473 nan 8.270 nan 0.000 0.409 39 E N 1.386 121.052 120.200 -0.890 0.000 2.401 39 E HA 0.319 4.670 4.350 0.003 0.000 0.280 39 E C -1.458 174.873 176.600 -0.449 0.000 1.039 39 E CA -1.116 55.014 56.400 -0.450 0.000 0.814 39 E CB 0.665 30.241 29.700 -0.208 0.000 1.275 39 E HN 0.248 nan 8.360 nan 0.000 0.448 40 L N 1.747 122.954 121.223 -0.026 0.000 2.455 40 L HA 0.135 4.477 4.340 0.003 0.000 0.272 40 L C -0.302 176.578 176.870 0.016 0.000 1.174 40 L CA 0.142 55.035 54.840 0.087 0.000 0.869 40 L CB 0.781 42.911 42.059 0.117 0.000 1.130 40 L HN 0.836 nan 8.230 nan 0.000 0.474 41 L N 4.328 125.573 121.223 0.038 0.000 2.433 41 L HA 0.388 4.730 4.340 0.003 0.000 0.200 41 L C 0.191 177.104 176.870 0.071 0.000 1.059 41 L CA 0.866 55.719 54.840 0.021 0.000 0.835 41 L CB 0.491 42.544 42.059 -0.011 0.000 1.076 41 L HN 0.789 nan 8.230 nan 0.000 0.481 42 c N -2.813 115.855 118.600 0.113 0.000 3.249 42 c HA 0.676 5.248 4.570 0.003 0.000 0.350 42 c C 0.181 174.394 174.090 0.206 0.000 1.431 42 c CA -0.743 55.666 56.329 0.133 0.000 1.209 42 c CB 0.896 43.442 42.510 0.060 0.000 1.546 42 c HN 0.436 nan 8.230 nan 0.000 0.450 43 G N -0.049 108.877 108.800 0.210 0.000 2.521 43 G HA2 0.924 4.885 3.960 0.003 0.000 0.323 43 G HA3 0.924 4.885 3.960 0.003 0.000 0.323 43 G C -0.743 174.281 174.900 0.205 0.000 1.211 43 G CA 0.394 45.650 45.100 0.261 0.000 0.979 43 G HN 1.686 nan 8.290 nan 0.000 0.490 44 A N -0.763 122.192 122.820 0.224 0.000 2.511 44 A HA 0.865 5.187 4.320 0.003 0.000 0.293 44 A C -0.465 177.255 177.584 0.227 0.000 1.098 44 A CA 0.156 52.315 52.037 0.202 0.000 0.643 44 A CB 0.997 20.109 19.000 0.187 0.000 1.302 44 A HN 2.149 nan 8.150 nan 0.000 0.446 45 S N -0.755 115.078 115.700 0.221 0.000 2.564 45 S HA 0.692 5.164 4.470 0.003 0.000 0.274 45 S C -1.360 173.378 174.600 0.229 0.000 1.124 45 S CA -0.570 57.777 58.200 0.245 0.000 0.869 45 S CB 1.437 64.765 63.200 0.213 0.000 1.105 45 S HN 1.756 nan 8.310 nan 0.000 0.472 46 L N 3.049 124.423 121.223 0.252 0.000 2.265 46 L HA 0.554 4.896 4.340 0.003 0.000 0.288 46 L C 0.582 177.553 176.870 0.169 0.000 1.058 46 L CA -0.412 54.558 54.840 0.217 0.000 0.809 46 L CB 0.590 42.773 42.059 0.208 0.000 1.179 46 L HN 0.864 nan 8.230 nan 0.000 0.429 47 I N 0.989 121.663 120.570 0.172 0.000 4.139 47 I HA 0.400 4.571 4.170 0.003 0.000 0.335 47 I C 0.345 176.543 176.117 0.135 0.000 1.327 47 I CA 0.304 61.675 61.300 0.117 0.000 1.112 47 I CB 0.050 38.116 38.000 0.110 0.000 1.058 47 I HN 0.610 nan 8.210 nan 0.000 0.396 48 S N 0.700 116.532 115.700 0.220 0.000 2.714 48 S HA 0.176 4.648 4.470 0.003 0.000 0.280 48 S C -0.390 174.440 174.600 0.384 0.000 1.200 48 S CA 0.071 58.446 58.200 0.292 0.000 0.900 48 S CB 0.792 64.170 63.200 0.296 0.000 1.235 48 S HN 0.253 nan 8.310 nan 0.000 0.512 49 D N -0.494 120.114 120.400 0.346 0.000 2.349 49 D HA 0.221 4.862 4.640 0.003 0.000 0.215 49 D C 1.316 177.676 176.300 0.101 0.000 1.016 49 D CA 0.141 54.265 54.000 0.207 0.000 0.870 49 D CB 0.079 40.821 40.800 -0.095 0.000 0.917 49 D HN 0.306 nan 8.370 nan 0.000 0.524 50 R N -1.239 119.321 120.500 0.100 0.000 2.487 50 R HA 0.212 4.554 4.340 0.003 0.000 0.272 50 R C -0.891 175.201 176.300 -0.348 0.000 0.928 50 R CA -0.072 55.947 56.100 -0.136 0.000 1.077 50 R CB 0.516 30.690 30.300 -0.210 0.000 1.265 50 R HN 0.147 nan 8.270 nan 0.000 0.537 51 W N 0.746 122.100 121.300 0.089 0.000 2.739 51 W HA 0.415 5.076 4.660 0.002 0.000 0.331 51 W C -0.294 176.286 176.519 0.101 0.000 1.049 51 W CA -0.902 56.493 57.345 0.083 0.000 1.234 51 W CB 1.713 31.203 29.460 0.050 0.000 1.404 51 W HN -0.294 nan 8.180 nan 0.000 0.477 52 V N 2.586 122.700 119.914 0.333 0.000 2.604 52 V HA 0.741 4.862 4.120 0.003 0.000 0.305 52 V C -1.365 174.892 176.094 0.272 0.000 1.043 52 V CA -1.190 61.267 62.300 0.262 0.000 0.888 52 V CB 1.460 33.404 31.823 0.200 0.000 0.995 52 V HN 0.475 nan 8.190 nan 0.000 0.429 53 L N 4.450 125.815 121.223 0.236 0.000 2.307 53 L HA 0.931 5.272 4.340 0.003 0.000 0.282 53 L C 0.124 177.113 176.870 0.199 0.000 1.051 53 L CA 1.025 55.999 54.840 0.223 0.000 0.804 53 L CB 1.626 43.804 42.059 0.198 0.000 1.197 53 L HN 1.219 nan 8.230 nan 0.000 0.431 54 T N 2.894 117.560 114.554 0.187 0.000 2.671 54 T HA 0.788 5.140 4.350 0.003 0.000 0.300 54 T C -1.442 173.316 174.700 0.097 0.000 1.238 54 T CA -0.091 62.091 62.100 0.136 0.000 1.020 54 T CB 1.057 69.989 68.868 0.107 0.000 1.503 54 T HN 0.901 nan 8.240 nan 0.000 0.497 55 A N 0.829 123.659 122.820 0.018 0.000 2.328 55 A HA 0.724 5.045 4.320 0.003 0.000 0.284 55 A C 1.497 178.978 177.584 -0.171 0.000 1.160 55 A CA 0.254 52.261 52.037 -0.050 0.000 0.818 55 A CB 0.292 19.241 19.000 -0.085 0.000 1.087 55 A HN 1.245 nan 8.150 nan 0.000 0.504 56 A N 1.771 124.460 122.820 -0.218 0.000 1.908 56 A HA -0.193 4.129 4.320 0.003 0.000 0.218 56 A C 1.824 179.237 177.584 -0.286 0.000 1.181 56 A CA 1.860 53.657 52.037 -0.401 0.000 0.627 56 A CB -1.106 17.279 19.000 -1.025 0.000 0.818 56 A HN 1.134 nan 8.150 nan 0.000 0.445 57 H N -1.448 117.555 119.070 -0.112 0.000 2.541 57 H HA -0.113 4.444 4.556 0.002 0.000 0.289 57 H C 1.777 177.139 175.328 0.058 0.000 1.054 57 H CA 1.388 57.498 56.048 0.103 0.000 1.250 57 H CB -0.865 29.009 29.762 0.186 0.000 1.369 57 H HN 0.439 nan 8.280 nan 0.000 0.578 58 c N 1.093 119.467 118.600 -0.378 0.000 2.464 58 c HA 0.197 4.769 4.570 0.003 0.000 0.278 58 c C 1.576 175.620 174.090 -0.078 0.000 1.375 58 c CA -0.178 56.016 56.329 -0.225 0.000 1.761 58 c CB -0.579 41.802 42.510 -0.216 0.000 1.944 58 c HN 0.345 nan 8.230 nan 0.000 0.509 59 L N 0.428 121.612 121.223 -0.065 0.000 2.358 59 L HA 0.468 4.809 4.340 0.003 0.000 0.268 59 L C 0.606 177.464 176.870 -0.019 0.000 1.032 59 L CA -0.107 54.714 54.840 -0.033 0.000 0.805 59 L CB 1.017 43.061 42.059 -0.025 0.000 1.253 59 L HN 0.141 nan 8.230 nan 0.000 0.452 60 T N -3.542 110.989 114.554 -0.038 0.000 2.937 60 T HA 0.292 4.643 4.350 0.003 0.000 0.283 60 T C 0.722 175.398 174.700 -0.040 0.000 1.012 60 T CA -0.683 61.392 62.100 -0.042 0.000 0.997 60 T CB 1.716 70.558 68.868 -0.043 0.000 1.136 60 T HN 0.534 nan 8.240 nan 0.000 0.551 61 E N 0.838 121.009 120.200 -0.049 0.000 2.108 61 E HA -0.182 4.169 4.350 0.003 0.000 0.203 61 E C 1.759 178.340 176.600 -0.032 0.000 1.022 61 E CA 1.920 58.293 56.400 -0.044 0.000 0.823 61 E CB -0.545 29.119 29.700 -0.059 0.000 0.744 61 E HN 0.690 nan 8.360 nan 0.000 0.456 62 N N 0.318 118.998 118.700 -0.032 0.000 2.550 62 N HA -0.058 4.684 4.740 0.003 0.000 0.186 62 N C 0.487 175.983 175.510 -0.025 0.000 1.110 62 N CA 0.588 53.623 53.050 -0.026 0.000 0.912 62 N CB 0.225 38.696 38.487 -0.026 0.000 0.968 62 N HN 0.172 nan 8.380 nan 0.000 0.448 63 D N -0.354 120.029 120.400 -0.029 0.000 2.289 63 D HA 0.062 4.703 4.640 0.003 0.000 0.207 63 D C 0.278 176.558 176.300 -0.033 0.000 0.966 63 D CA 0.555 54.534 54.000 -0.035 0.000 0.868 63 D CB 0.698 41.474 40.800 -0.041 0.000 0.943 63 D HN 0.241 nan 8.370 nan 0.000 0.514 64 L N 0.466 121.679 121.223 -0.016 0.000 2.303 64 L HA 0.532 4.874 4.340 0.003 0.000 0.266 64 L C -0.316 176.575 176.870 0.034 0.000 1.011 64 L CA -0.797 54.046 54.840 0.004 0.000 0.818 64 L CB 2.265 44.330 42.059 0.010 0.000 1.326 64 L HN -0.273 nan 8.230 nan 0.000 0.435 65 L N 0.999 122.270 121.223 0.080 0.000 2.388 65 L HA 0.621 4.963 4.340 0.003 0.000 0.264 65 L C -1.088 175.858 176.870 0.126 0.000 0.998 65 L CA -0.869 54.036 54.840 0.108 0.000 0.817 65 L CB 2.787 44.945 42.059 0.166 0.000 1.338 65 L HN 0.220 nan 8.230 nan 0.000 0.414 66 V N 2.653 122.623 119.914 0.094 0.000 2.417 66 V HA 0.493 4.615 4.120 0.003 0.000 0.291 66 V C -0.390 175.748 176.094 0.074 0.000 1.024 66 V CA -0.551 61.806 62.300 0.095 0.000 0.861 66 V CB 1.877 33.751 31.823 0.085 0.000 0.985 66 V HN 0.666 nan 8.190 nan 0.000 0.436 67 R N 5.703 126.240 120.500 0.062 0.000 2.360 67 R HA 0.685 5.027 4.340 0.003 0.000 0.318 67 R C -1.181 175.151 176.300 0.053 0.000 0.950 67 R CA -0.448 55.659 56.100 0.012 0.000 0.837 67 R CB 1.793 32.028 30.300 -0.108 0.000 1.165 67 R HN 0.588 nan 8.270 nan 0.000 0.458 68 I N 0.599 121.212 120.570 0.072 0.000 2.493 68 I HA 0.464 4.635 4.170 0.003 0.000 0.298 68 I C 1.031 177.206 176.117 0.097 0.000 0.998 68 I CA -0.568 60.799 61.300 0.112 0.000 1.137 68 I CB 2.058 40.138 38.000 0.133 0.000 1.310 68 I HN 0.882 nan 8.210 nan 0.000 0.445 69 G N 3.354 112.227 108.800 0.122 0.000 2.141 69 G HA2 -0.209 3.752 3.960 0.003 0.000 0.231 69 G HA3 -0.209 3.752 3.960 0.003 0.000 0.231 69 G C 0.128 175.073 174.900 0.075 0.000 0.984 69 G CA -0.382 44.786 45.100 0.113 0.000 0.660 69 G HN 0.597 nan 8.290 nan 0.000 0.525 70 K N -1.200 119.272 120.400 0.120 0.000 2.107 70 K HA 0.598 4.920 4.320 0.003 0.000 0.251 70 K C 0.774 177.567 176.600 0.323 0.000 1.012 70 K CA -0.075 56.286 56.287 0.124 0.000 0.920 70 K CB 1.016 33.510 32.500 -0.011 0.000 1.033 70 K HN 0.328 nan 8.250 nan 0.000 0.478 71 H N -0.752 118.414 119.070 0.161 0.000 2.006 71 H HA 0.121 4.679 4.556 0.003 0.000 0.189 71 H C 0.076 175.588 175.328 0.308 0.000 0.887 71 H CA 0.186 56.360 56.048 0.209 0.000 0.958 71 H CB 0.307 30.089 29.762 0.033 0.000 1.163 71 H HN 0.451 nan 8.280 nan 0.000 0.364 72 S N 0.580 116.318 115.700 0.063 0.000 2.576 72 S HA 0.120 4.591 4.470 0.003 0.000 0.276 72 S C 1.452 175.965 174.600 -0.145 0.000 1.339 72 S CA -0.151 58.024 58.200 -0.040 0.000 1.039 72 S CB 0.949 64.127 63.200 -0.037 0.000 0.902 72 S HN 0.559 nan 8.310 nan 0.000 0.516 73 R N 1.655 122.060 120.500 -0.158 0.000 2.062 73 R HA -0.037 4.304 4.340 0.003 0.000 0.226 73 R C 1.947 178.052 176.300 -0.326 0.000 1.125 73 R CA 1.962 57.815 56.100 -0.412 0.000 0.966 73 R CB -0.657 29.583 30.300 -0.099 0.000 0.861 73 R HN 0.815 nan 8.270 nan 0.000 0.433 74 T N -1.413 113.044 114.554 -0.162 0.000 2.990 74 T HA 0.257 4.609 4.350 0.003 0.000 0.250 74 T C 0.396 175.036 174.700 -0.100 0.000 1.041 74 T CA -0.631 61.403 62.100 -0.111 0.000 1.010 74 T CB 0.174 69.019 68.868 -0.039 0.000 1.003 74 T HN -0.018 nan 8.240 nan 0.000 0.499 75 R N 1.010 121.453 120.500 -0.095 0.000 2.531 75 R HA 0.437 4.779 4.340 0.003 0.000 0.273 75 R C -0.253 176.011 176.300 -0.060 0.000 1.070 75 R CA -0.760 55.306 56.100 -0.057 0.000 1.112 75 R CB 0.246 30.517 30.300 -0.048 0.000 1.049 75 R HN 0.351 nan 8.270 nan 0.000 0.508 76 Y N 1.378 121.596 120.300 -0.136 0.000 2.488 76 Y HA 0.437 4.988 4.550 0.002 0.000 0.385 76 Y C -0.041 175.791 175.900 -0.113 0.000 1.371 76 Y CA -0.799 57.213 58.100 -0.147 0.000 1.712 76 Y CB 0.805 39.192 38.460 -0.121 0.000 1.715 76 Y HN 0.589 nan 8.280 nan 0.000 0.607 77 R N 0.989 121.071 120.500 -0.696 0.000 2.579 77 R HA 0.221 4.563 4.340 0.003 0.000 0.260 77 R C -0.690 175.425 176.300 -0.309 0.000 1.103 77 R CA 0.211 55.962 56.100 -0.582 0.000 0.942 77 R CB 0.534 30.699 30.300 -0.225 0.000 1.251 77 R HN 0.976 nan 8.270 nan 0.000 0.450 78 N N 1.658 120.227 118.700 -0.219 0.000 2.955 78 N HA -0.255 4.486 4.740 0.003 0.000 0.230 78 N C 0.457 175.900 175.510 -0.112 0.000 0.891 78 N CA 1.474 54.456 53.050 -0.113 0.000 1.002 78 N CB -0.637 37.804 38.487 -0.077 0.000 1.063 78 N HN 0.531 nan 8.380 nan 0.000 0.601 79 I N 0.414 120.865 120.570 -0.198 0.000 3.518 79 I HA 0.010 4.182 4.170 0.003 0.000 0.260 79 I C 1.112 177.149 176.117 -0.133 0.000 1.148 79 I CA -0.046 61.133 61.300 -0.202 0.000 1.440 79 I CB 0.099 37.868 38.000 -0.384 0.000 1.485 79 I HN 0.166 nan 8.210 nan 0.000 0.456 80 E N 2.868 122.952 120.200 -0.192 0.000 2.374 80 E HA 0.224 4.576 4.350 0.003 0.000 0.260 80 E C -0.498 176.069 176.600 -0.055 0.000 1.101 80 E CA -0.456 55.876 56.400 -0.113 0.000 0.907 80 E CB 1.230 30.833 29.700 -0.161 0.000 1.014 80 E HN 0.000 nan 8.360 nan 0.000 0.427 81 K N 2.322 122.728 120.400 0.010 0.000 2.426 81 K HA 0.398 4.720 4.320 0.003 0.000 0.254 81 K C -1.316 175.315 176.600 0.051 0.000 0.936 81 K CA -0.403 55.911 56.287 0.044 0.000 0.801 81 K CB 1.330 33.869 32.500 0.065 0.000 1.139 81 K HN 0.534 nan 8.250 nan 0.000 0.424 82 I N 2.296 122.904 120.570 0.064 0.000 2.336 82 I HA 0.305 4.477 4.170 0.003 0.000 0.292 82 I C -0.117 176.027 176.117 0.045 0.000 0.991 82 I CA -0.482 60.850 61.300 0.052 0.000 1.227 82 I CB 1.829 39.862 38.000 0.055 0.000 1.366 82 I HN 0.476 nan 8.210 nan 0.000 0.466 83 S N 6.725 122.451 115.700 0.044 0.000 2.568 83 S HA 0.718 5.190 4.470 0.003 0.000 0.293 83 S C -0.610 174.006 174.600 0.026 0.000 1.089 83 S CA -0.793 57.426 58.200 0.032 0.000 0.945 83 S CB 1.433 64.653 63.200 0.032 0.000 1.077 83 S HN 0.488 nan 8.310 nan 0.000 0.485 84 M N 3.234 122.839 119.600 0.009 0.000 2.409 84 M HA 0.463 4.945 4.480 0.003 0.000 0.329 84 M C -0.843 175.448 176.300 -0.015 0.000 1.180 84 M CA -0.569 54.731 55.300 0.001 0.000 1.053 84 M CB 1.194 33.790 32.600 -0.007 0.000 1.586 84 M HN 0.439 nan 8.290 nan 0.000 0.461 85 L N 1.317 122.530 121.223 -0.016 0.000 2.350 85 L HA 0.250 4.591 4.340 0.003 0.000 0.275 85 L C 1.070 177.908 176.870 -0.053 0.000 1.099 85 L CA 0.021 54.841 54.840 -0.034 0.000 0.808 85 L CB 1.011 43.058 42.059 -0.020 0.000 1.149 85 L HN 0.854 nan 8.230 nan 0.000 0.442 86 E N 1.464 121.617 120.200 -0.080 0.000 2.330 86 E HA 0.105 4.457 4.350 0.003 0.000 0.200 86 E C -0.057 176.486 176.600 -0.096 0.000 0.922 86 E CA 0.310 56.661 56.400 -0.081 0.000 0.935 86 E CB 0.841 30.486 29.700 -0.091 0.000 0.917 86 E HN 0.299 nan 8.360 nan 0.000 0.491 87 K N 0.680 121.013 120.400 -0.113 0.000 2.557 87 K HA 0.401 4.722 4.320 0.003 0.000 0.261 87 K C -1.594 174.885 176.600 -0.202 0.000 0.932 87 K CA -0.534 55.627 56.287 -0.209 0.000 0.829 87 K CB 1.740 34.095 32.500 -0.242 0.000 1.358 87 K HN 0.057 nan 8.250 nan 0.000 0.430 88 I N 3.365 123.739 120.570 -0.327 0.000 2.404 88 I HA 0.370 4.542 4.170 0.003 0.000 0.293 88 I C -0.986 174.941 176.117 -0.316 0.000 0.992 88 I CA -0.953 60.257 61.300 -0.150 0.000 1.149 88 I CB 1.162 39.120 38.000 -0.070 0.000 1.315 88 I HN 0.427 nan 8.210 nan 0.000 0.446 89 Y N 6.279 126.673 120.300 0.158 0.000 2.326 89 Y HA 0.464 5.016 4.550 0.003 0.000 0.329 89 Y C -0.148 175.964 175.900 0.354 0.000 0.973 89 Y CA -0.877 57.360 58.100 0.227 0.000 1.162 89 Y CB 1.253 39.851 38.460 0.231 0.000 1.147 89 Y HN 0.211 nan 8.280 nan 0.000 0.456 90 I N 3.183 123.970 120.570 0.362 0.000 2.385 90 I HA 0.122 4.294 4.170 0.003 0.000 0.294 90 I C 0.563 176.780 176.117 0.167 0.000 0.988 90 I CA -0.715 60.721 61.300 0.227 0.000 1.265 90 I CB 0.944 39.030 38.000 0.143 0.000 1.388 90 I HN 0.671 nan 8.210 nan 0.000 0.480 91 H N 8.762 127.645 119.070 -0.312 0.000 3.070 91 H HA 0.034 4.592 4.556 0.003 0.000 0.313 91 H C -1.496 173.707 175.328 -0.209 0.000 0.997 91 H CA -0.828 54.767 56.048 -0.755 0.000 1.438 91 H CB 1.203 30.390 29.762 -0.959 0.000 1.455 91 H HN 0.339 nan 8.280 nan 0.000 0.575 92 P HA -0.157 nan 4.420 nan 0.000 0.218 92 P C 0.392 177.791 177.300 0.166 0.000 1.146 92 P CA 1.369 64.490 63.100 0.036 0.000 0.813 92 P CB 0.239 31.928 31.700 -0.018 0.000 0.778 93 R N -1.334 119.389 120.500 0.372 0.000 2.609 93 R HA 0.135 4.477 4.340 0.003 0.000 0.326 93 R C 0.185 176.560 176.300 0.125 0.000 1.090 93 R CA -0.693 55.534 56.100 0.211 0.000 1.072 93 R CB -0.475 29.926 30.300 0.167 0.000 1.330 93 R HN 0.170 nan 8.270 nan 0.000 0.572 94 Y N 1.860 122.192 120.300 0.053 0.000 2.569 94 Y HA 0.054 4.605 4.550 0.002 0.000 0.332 94 Y C -0.169 175.734 175.900 0.006 0.000 1.120 94 Y CA -0.968 57.132 58.100 -0.001 0.000 1.416 94 Y CB 0.207 38.718 38.460 0.086 0.000 1.210 94 Y HN -0.087 nan 8.280 nan 0.000 0.528 95 N N 8.532 127.094 118.700 -0.230 0.000 2.801 95 N HA 0.054 4.796 4.740 0.003 0.000 0.235 95 N C -0.398 174.764 175.510 -0.580 0.000 1.069 95 N CA -0.675 52.097 53.050 -0.463 0.000 0.946 95 N CB -0.128 38.185 38.487 -0.289 0.000 1.212 95 N HN 0.813 nan 8.380 nan 0.000 0.509 96 W N 3.667 124.489 121.300 -0.798 0.000 3.043 96 W HA 0.204 4.865 4.660 0.003 0.000 0.435 96 W C 0.873 177.200 176.519 -0.319 0.000 0.851 96 W CA -0.587 56.404 57.345 -0.591 0.000 2.031 96 W CB -0.828 28.270 29.460 -0.603 0.000 0.919 96 W HN 0.563 nan 8.180 nan 0.000 0.796 97 E N 3.239 123.221 120.200 -0.363 0.000 2.246 97 E HA -0.367 3.984 4.350 0.003 0.000 0.232 97 E C 0.930 177.354 176.600 -0.293 0.000 1.087 97 E CA 3.040 59.272 56.400 -0.280 0.000 0.964 97 E CB -0.179 29.370 29.700 -0.251 0.000 0.827 97 E HN 0.443 nan 8.360 nan 0.000 0.476 98 N N -1.158 117.359 118.700 -0.305 0.000 2.301 98 N HA 0.039 4.781 4.740 0.003 0.000 0.247 98 N C -0.237 175.049 175.510 -0.374 0.000 1.347 98 N CA -0.016 52.796 53.050 -0.397 0.000 0.844 98 N CB 0.503 38.807 38.487 -0.305 0.000 1.332 98 N HN 0.171 nan 8.380 nan 0.000 0.494 99 L N 0.700 121.779 121.223 -0.240 0.000 3.717 99 L HA -0.204 4.138 4.340 0.003 0.000 0.414 99 L C -0.557 176.370 176.870 0.095 0.000 1.228 99 L CA 0.317 55.139 54.840 -0.029 0.000 0.918 99 L CB -2.237 39.771 42.059 -0.085 0.000 1.865 99 L HN 0.497 nan 8.230 nan 0.000 0.922 100 D N 0.918 121.326 120.400 0.014 0.000 2.382 100 D HA 0.300 4.941 4.640 0.003 0.000 0.245 100 D C 0.941 177.278 176.300 0.062 0.000 1.120 100 D CA 0.285 54.307 54.000 0.037 0.000 0.890 100 D CB 0.412 41.190 40.800 -0.037 0.000 1.201 100 D HN 0.266 nan 8.370 nan 0.000 0.433 101 R N 1.643 122.147 120.500 0.007 0.000 3.423 101 R HA -0.201 4.140 4.340 0.003 0.000 0.271 101 R C -0.741 175.550 176.300 -0.015 0.000 1.093 101 R CA 0.477 56.495 56.100 -0.136 0.000 0.730 101 R CB -1.696 28.334 30.300 -0.449 0.000 1.190 101 R HN 0.460 nan 8.270 nan 0.000 0.437 102 D N 1.426 121.890 120.400 0.107 0.000 2.545 102 D HA 0.277 4.919 4.640 0.003 0.000 0.227 102 D C -0.083 176.216 176.300 -0.003 0.000 1.150 102 D CA 0.312 54.364 54.000 0.087 0.000 1.046 102 D CB 0.027 40.980 40.800 0.256 0.000 1.098 102 D HN 0.394 nan 8.370 nan 0.000 0.502 103 I N 0.752 121.258 120.570 -0.106 0.000 2.827 103 I HA 0.683 4.854 4.170 0.003 0.000 0.298 103 I C -1.836 174.309 176.117 0.046 0.000 1.235 103 I CA -0.666 60.645 61.300 0.019 0.000 1.021 103 I CB 1.835 39.905 38.000 0.117 0.000 1.259 103 I HN 0.236 nan 8.210 nan 0.000 0.427 104 A N 6.877 129.831 122.820 0.223 0.000 2.574 104 A HA 0.770 5.091 4.320 0.003 0.000 0.297 104 A C -2.146 175.686 177.584 0.412 0.000 1.062 104 A CA -0.499 51.748 52.037 0.349 0.000 0.686 104 A CB 1.653 20.748 19.000 0.159 0.000 1.285 104 A HN 0.623 nan 8.150 nan 0.000 0.403 105 L N 1.812 123.336 121.223 0.503 0.000 2.346 105 L HA 0.674 5.015 4.340 0.003 0.000 0.276 105 L C -0.392 176.787 176.870 0.515 0.000 1.006 105 L CA -0.288 54.818 54.840 0.443 0.000 0.817 105 L CB 1.894 44.114 42.059 0.268 0.000 1.272 105 L HN 0.740 nan 8.230 nan 0.000 0.421 106 M N 3.208 123.072 119.600 0.439 0.000 2.321 106 M HA 0.391 4.873 4.480 0.003 0.000 0.315 106 M C -0.800 175.567 176.300 0.112 0.000 1.052 106 M CA -0.810 54.652 55.300 0.271 0.000 0.936 106 M CB 2.219 34.913 32.600 0.157 0.000 1.639 106 M HN 0.254 nan 8.290 nan 0.000 0.433 107 K N 3.178 123.494 120.400 -0.140 0.000 2.253 107 K HA 0.483 4.805 4.320 0.003 0.000 0.277 107 K C -1.355 175.025 176.600 -0.367 0.000 1.053 107 K CA -0.421 55.451 56.287 -0.692 0.000 0.892 107 K CB 0.647 32.724 32.500 -0.704 0.000 1.102 107 K HN 0.509 nan 8.250 nan 0.000 0.469 108 L N 4.724 125.734 121.223 -0.355 0.000 2.426 108 L HA 0.206 4.547 4.340 0.003 0.000 0.271 108 L C 1.409 178.180 176.870 -0.164 0.000 1.169 108 L CA 0.505 55.239 54.840 -0.177 0.000 0.836 108 L CB 0.835 42.829 42.059 -0.110 0.000 1.112 108 L HN 0.798 nan 8.230 nan 0.000 0.465 109 K N 1.408 121.750 120.400 -0.097 0.000 2.063 109 K HA -0.120 4.202 4.320 0.003 0.000 0.208 109 K C 0.463 177.022 176.600 -0.067 0.000 1.048 109 K CA 1.499 57.741 56.287 -0.075 0.000 0.928 109 K CB 0.153 32.625 32.500 -0.046 0.000 0.713 109 K HN 0.438 nan 8.250 nan 0.000 0.442 110 K N 0.602 120.968 120.400 -0.057 0.000 2.422 110 K HA 0.282 4.604 4.320 0.003 0.000 0.251 110 K C -2.838 173.732 176.600 -0.050 0.000 0.933 110 K CA -2.325 53.934 56.287 -0.047 0.000 0.798 110 K CB 2.014 34.496 32.500 -0.030 0.000 1.238 110 K HN -0.298 nan 8.250 nan 0.000 0.428 111 P HA -0.030 nan 4.420 nan 0.000 0.268 111 P C -1.091 176.177 177.300 -0.053 0.000 1.208 111 P CA -0.416 62.647 63.100 -0.061 0.000 0.777 111 P CB 0.602 32.255 31.700 -0.079 0.000 0.875 112 V N 2.343 122.234 119.914 -0.038 0.000 2.427 112 V HA 0.481 4.602 4.120 0.003 0.000 0.286 112 V C 0.381 176.424 176.094 -0.086 0.000 1.034 112 V CA -0.721 61.580 62.300 0.002 0.000 0.893 112 V CB 1.160 33.048 31.823 0.108 0.000 0.982 112 V HN 0.653 nan 8.190 nan 0.000 0.452 113 A N 5.663 128.452 122.820 -0.051 0.000 2.404 113 A HA 0.618 4.940 4.320 0.003 0.000 0.273 113 A C -0.222 177.420 177.584 0.096 0.000 1.144 113 A CA -0.211 51.772 52.037 -0.091 0.000 0.806 113 A CB -0.226 18.755 19.000 -0.032 0.000 1.080 113 A HN 0.538 nan 8.150 nan 0.000 0.509 114 F N 1.778 121.760 119.950 0.054 0.000 2.485 114 F HA 0.454 4.983 4.527 0.002 0.000 0.327 114 F C 1.378 177.215 175.800 0.062 0.000 1.203 114 F CA 0.193 58.239 58.000 0.076 0.000 1.295 114 F CB 0.514 39.578 39.000 0.107 0.000 1.191 114 F HN 0.796 nan 8.300 nan 0.000 0.588 115 S N -0.856 115.001 115.700 0.261 0.000 2.755 115 S HA 0.304 4.775 4.470 0.003 0.000 0.286 115 S C -0.040 174.508 174.600 -0.086 0.000 1.207 115 S CA -0.727 57.519 58.200 0.076 0.000 0.892 115 S CB 1.070 64.322 63.200 0.087 0.000 1.240 115 S HN 0.296 nan 8.310 nan 0.000 0.525 116 D N 0.072 120.265 120.400 -0.346 0.000 2.264 116 D HA 0.105 4.746 4.640 0.003 0.000 0.208 116 D C 0.685 176.588 176.300 -0.662 0.000 0.966 116 D CA 1.433 55.075 54.000 -0.597 0.000 0.864 116 D CB -0.283 39.997 40.800 -0.867 0.000 0.933 116 D HN 0.613 nan 8.370 nan 0.000 0.499 117 Y N -0.871 119.405 120.300 -0.041 0.000 2.481 117 Y HA 0.384 4.936 4.550 0.003 0.000 0.247 117 Y C 0.519 176.393 175.900 -0.042 0.000 1.151 117 Y CA -0.315 57.745 58.100 -0.066 0.000 1.238 117 Y CB 0.789 39.219 38.460 -0.050 0.000 1.179 117 Y HN -0.210 nan 8.280 nan 0.000 0.524 118 I N 0.774 121.401 120.570 0.094 0.000 2.468 118 I HA 0.355 4.527 4.170 0.003 0.000 0.284 118 I C -1.303 174.844 176.117 0.049 0.000 1.038 118 I CA -0.513 60.855 61.300 0.112 0.000 1.083 118 I CB 1.455 39.583 38.000 0.213 0.000 1.223 118 I HN 0.082 nan 8.210 nan 0.000 0.443 119 H N 7.203 126.153 119.070 -0.200 0.000 3.086 119 H HA 0.408 4.966 4.556 0.002 0.000 0.353 119 H C -2.923 172.300 175.328 -0.174 0.000 1.134 119 H CA -0.924 54.883 56.048 -0.401 0.000 1.248 119 H CB 3.129 32.750 29.762 -0.235 0.000 1.878 119 H HN 0.218 nan 8.280 nan 0.000 0.527 120 P HA 0.134 nan 4.420 nan 0.000 0.274 120 P C -0.758 176.564 177.300 0.038 0.000 1.237 120 P CA -0.355 62.637 63.100 -0.180 0.000 0.793 120 P CB 1.821 33.352 31.700 -0.283 0.000 0.977 121 V N 2.011 121.905 119.914 -0.034 0.000 2.630 121 V HA 0.272 4.394 4.120 0.003 0.000 0.305 121 V C -0.100 175.835 176.094 -0.265 0.000 1.046 121 V CA -0.590 61.478 62.300 -0.386 0.000 0.934 121 V CB 1.334 32.599 31.823 -0.931 0.000 1.003 121 V HN 0.700 nan 8.190 nan 0.000 0.451 122 C N 6.118 125.209 119.300 -0.349 0.000 2.604 122 C HA 0.458 4.920 4.460 0.003 0.000 0.396 122 C C 0.059 175.014 174.990 -0.058 0.000 1.282 122 C CA -0.702 58.157 59.018 -0.266 0.000 2.292 122 C CB 0.250 27.595 27.740 -0.658 0.000 2.633 122 C HN 0.664 nan 8.230 nan 0.000 0.620 123 L N 4.991 126.274 121.223 0.100 0.000 2.325 123 L HA 0.537 4.879 4.340 0.003 0.000 0.279 123 L C -1.686 175.398 176.870 0.355 0.000 1.054 123 L CA -1.779 53.179 54.840 0.198 0.000 0.804 123 L CB 0.799 42.939 42.059 0.134 0.000 1.200 123 L HN 0.507 nan 8.230 nan 0.000 0.436 124 P HA 0.210 nan 4.420 nan 0.000 0.274 124 P C -1.473 175.928 177.300 0.167 0.000 1.231 124 P CA -0.451 62.741 63.100 0.152 0.000 0.790 124 P CB 1.071 32.812 31.700 0.067 0.000 0.951 125 D N 0.902 121.278 120.400 -0.041 0.000 2.384 125 D HA 0.201 4.843 4.640 0.003 0.000 0.250 125 D C 1.239 177.315 176.300 -0.374 0.000 1.029 125 D CA -1.014 52.984 54.000 -0.005 0.000 0.990 125 D CB 0.939 41.728 40.800 -0.018 0.000 1.175 125 D HN 0.304 nan 8.370 nan 0.000 0.532 126 R N -0.217 120.070 120.500 -0.355 0.000 2.117 126 R HA -0.233 4.108 4.340 0.003 0.000 0.243 126 R C 1.077 177.074 176.300 -0.506 0.000 1.143 126 R CA 1.836 57.501 56.100 -0.725 0.000 0.968 126 R CB 0.030 30.252 30.300 -0.129 0.000 0.863 126 R HN 0.430 nan 8.270 nan 0.000 0.444 127 E N -0.035 119.986 120.200 -0.299 0.000 2.028 127 E HA -0.027 4.324 4.350 0.003 0.000 0.190 127 E C 0.403 176.837 176.600 -0.277 0.000 0.984 127 E CA 1.191 57.450 56.400 -0.234 0.000 0.800 127 E CB -0.322 29.286 29.700 -0.154 0.000 0.758 127 E HN 0.151 nan 8.360 nan 0.000 0.448 128 T N 2.801 117.156 114.554 -0.332 0.000 2.831 128 T HA 0.049 4.401 4.350 0.003 0.000 0.291 128 T C 0.561 175.045 174.700 -0.361 0.000 0.981 128 T CA 0.297 62.161 62.100 -0.393 0.000 1.174 128 T CB 0.358 68.833 68.868 -0.654 0.000 0.929 128 T HN 0.095 nan 8.240 nan 0.000 0.532 129 L N 1.454 122.611 121.223 -0.110 0.000 2.260 129 L HA -0.120 4.221 4.340 0.003 0.000 0.472 129 L C 0.591 177.372 176.870 -0.149 0.000 0.712 129 L CA 0.603 55.436 54.840 -0.011 0.000 3.149 129 L CB -1.674 40.368 42.059 -0.028 0.000 0.710 129 L HN 0.521 nan 8.230 nan 0.000 0.750 130 L N 3.102 124.171 121.223 -0.256 0.000 2.388 130 L HA 0.205 4.546 4.340 0.003 0.000 0.252 130 L C 0.712 177.342 176.870 -0.400 0.000 1.357 130 L CA 1.290 55.912 54.840 -0.362 0.000 1.214 130 L CB -0.518 41.314 42.059 -0.378 0.000 1.392 130 L HN 0.251 nan 8.230 nan 0.000 0.432 131 Q N 1.467 120.959 119.800 -0.514 0.000 2.372 131 Q HA 0.667 5.009 4.340 0.003 0.000 0.273 131 Q C -0.278 175.457 176.000 -0.442 0.000 1.078 131 Q CA -1.003 54.446 55.803 -0.589 0.000 0.806 131 Q CB 1.947 30.083 28.738 -1.003 0.000 1.332 131 Q HN 0.485 nan 8.270 nan 0.000 0.435 132 A N 0.722 123.365 122.820 -0.295 0.000 2.546 132 A HA 0.428 4.750 4.320 0.003 0.000 0.243 132 A C 1.173 178.702 177.584 -0.091 0.000 1.063 132 A CA 1.286 53.217 52.037 -0.177 0.000 0.757 132 A CB -0.653 18.262 19.000 -0.141 0.000 0.991 132 A HN 1.052 nan 8.150 nan 0.000 0.503 133 G N 1.063 109.852 108.800 -0.018 0.000 2.313 133 G HA2 -0.216 3.746 3.960 0.003 0.000 0.215 133 G HA3 -0.216 3.746 3.960 0.003 0.000 0.215 133 G C 0.092 175.108 174.900 0.193 0.000 1.023 133 G CA 0.141 45.290 45.100 0.083 0.000 0.626 133 G HN 0.759 nan 8.290 nan 0.000 0.503 134 Y N 3.133 123.388 120.300 -0.076 0.000 2.544 134 Y HA 0.442 4.993 4.550 0.002 0.000 0.330 134 Y C 1.335 177.208 175.900 -0.046 0.000 1.136 134 Y CA -0.477 57.583 58.100 -0.066 0.000 1.417 134 Y CB 0.534 38.941 38.460 -0.088 0.000 1.229 134 Y HN 0.110 nan 8.280 nan 0.000 0.532 135 K N 2.375 122.811 120.400 0.061 0.000 2.185 135 K HA 0.571 4.892 4.320 0.003 0.000 0.271 135 K C 0.397 177.005 176.600 0.014 0.000 1.013 135 K CA -0.343 55.961 56.287 0.030 0.000 0.943 135 K CB 1.264 33.766 32.500 0.002 0.000 0.998 135 K HN 0.874 nan 8.250 nan 0.000 0.468 136 G N 1.154 109.933 108.800 -0.034 0.000 2.630 136 G HA2 0.516 4.477 3.960 0.003 0.000 0.296 136 G HA3 0.516 4.477 3.960 0.003 0.000 0.296 136 G C -1.361 173.238 174.900 -0.501 0.000 1.285 136 G CA -0.679 44.163 45.100 -0.430 0.000 0.958 136 G HN 0.508 nan 8.290 nan 0.000 0.479 137 R N -0.208 119.938 120.500 -0.590 0.000 2.494 137 R HA 0.657 4.999 4.340 0.003 0.000 0.305 137 R C -1.404 174.719 176.300 -0.295 0.000 0.959 137 R CA -0.421 55.510 56.100 -0.281 0.000 0.864 137 R CB 1.951 32.226 30.300 -0.042 0.000 1.159 137 R HN 0.327 nan 8.270 nan 0.000 0.446 138 V N 2.889 122.740 119.914 -0.106 0.000 2.680 138 V HA 0.552 4.673 4.120 0.003 0.000 0.309 138 V C -0.343 175.755 176.094 0.006 0.000 1.052 138 V CA -0.730 61.583 62.300 0.022 0.000 0.908 138 V CB 1.999 33.926 31.823 0.173 0.000 1.001 138 V HN 1.006 nan 8.190 nan 0.000 0.431 139 T N 0.141 114.694 114.554 -0.002 0.000 2.900 139 T HA 0.956 5.308 4.350 0.003 0.000 0.295 139 T C -0.223 174.385 174.700 -0.154 0.000 1.044 139 T CA -0.369 61.664 62.100 -0.111 0.000 0.995 139 T CB 2.115 70.878 68.868 -0.175 0.000 1.072 139 T HN 1.490 nan 8.240 nan 0.000 0.473 140 G N -0.131 108.491 108.800 -0.296 0.000 2.368 140 G HA2 0.416 4.377 3.960 0.003 0.000 0.293 140 G HA3 0.416 4.377 3.960 0.003 0.000 0.293 140 G C -1.128 173.585 174.900 -0.312 0.000 1.467 140 G CA -0.859 44.069 45.100 -0.287 0.000 0.804 140 G HN 0.672 nan 8.290 nan 0.000 0.535 141 W N 1.132 122.458 121.300 0.043 0.000 3.239 141 W HA 0.357 5.018 4.660 0.002 0.000 0.368 141 W C 1.138 177.682 176.519 0.041 0.000 1.154 141 W CA -0.120 57.241 57.345 0.026 0.000 1.860 141 W CB 0.751 30.225 29.460 0.023 0.000 1.094 141 W HN 0.808 nan 8.180 nan 0.000 0.643 142 G N 1.542 110.468 108.800 0.209 0.000 2.631 142 G HA2 -0.007 3.954 3.960 0.003 0.000 0.271 142 G HA3 -0.007 3.954 3.960 0.003 0.000 0.271 142 G C 0.356 175.329 174.900 0.121 0.000 1.302 142 G CA -0.472 44.725 45.100 0.161 0.000 1.002 142 G HN -0.082 nan 8.290 nan 0.000 0.519 143 N N -0.889 117.872 118.700 0.101 0.000 2.329 143 N HA 0.013 4.755 4.740 0.003 0.000 0.237 143 N C 1.144 176.696 175.510 0.070 0.000 1.258 143 N CA -0.049 53.049 53.050 0.080 0.000 0.866 143 N CB 0.948 39.478 38.487 0.070 0.000 1.102 143 N HN 0.336 nan 8.380 nan 0.000 0.440 144 L N -0.376 120.883 121.223 0.059 0.000 2.590 144 L HA 0.167 4.509 4.340 0.003 0.000 0.227 144 L C 0.647 177.545 176.870 0.046 0.000 1.099 144 L CA 0.422 55.292 54.840 0.051 0.000 0.872 144 L CB -0.174 41.911 42.059 0.044 0.000 1.088 144 L HN 0.544 nan 8.230 nan 0.000 0.479 145 K N -1.133 119.295 120.400 0.046 0.000 2.509 145 K HA 0.300 4.621 4.320 0.003 0.000 0.266 145 K C 0.120 176.746 176.600 0.043 0.000 0.987 145 K CA -0.764 55.547 56.287 0.041 0.000 0.868 145 K CB 2.065 34.585 32.500 0.034 0.000 1.421 145 K HN -0.230 nan 8.250 nan 0.000 0.444 146 E N 0.283 120.507 120.200 0.039 0.000 2.038 146 E HA -0.143 4.209 4.350 0.003 0.000 0.195 146 E C -0.027 176.595 176.600 0.038 0.000 1.000 146 E CA 1.690 58.114 56.400 0.040 0.000 0.803 146 E CB 0.282 30.003 29.700 0.036 0.000 0.750 146 E HN 0.572 nan 8.360 nan 0.000 0.448 151 Q N 0.648 120.477 119.800 0.047 0.000 2.873 151 Q HA 0.776 5.118 4.340 0.003 0.000 0.297 151 Q C -2.592 173.447 176.000 0.065 0.000 1.064 151 Q CA -1.873 53.967 55.803 0.061 0.000 0.816 151 Q CB 2.332 31.115 28.738 0.075 0.000 1.481 151 Q HN 0.430 nan 8.270 nan 0.000 0.488 152 P HA -0.022 nan 4.420 nan 0.000 0.271 152 P C -0.184 177.172 177.300 0.093 0.000 1.218 152 P CA 0.029 63.179 63.100 0.084 0.000 0.780 152 P CB 1.589 33.345 31.700 0.094 0.000 0.901 153 S N 1.435 117.172 115.700 0.062 0.000 2.456 153 S HA 0.107 4.578 4.470 0.003 0.000 0.224 153 S C 0.697 175.320 174.600 0.038 0.000 1.035 153 S CA 0.130 58.355 58.200 0.043 0.000 0.940 153 S CB 0.048 63.263 63.200 0.024 0.000 0.799 153 S HN 0.332 nan 8.310 nan 0.000 0.508 154 V N 1.761 121.685 119.914 0.016 0.000 2.960 154 V HA 0.512 4.633 4.120 0.003 0.000 0.315 154 V C -0.471 175.577 176.094 -0.076 0.000 1.087 154 V CA -1.143 61.088 62.300 -0.114 0.000 0.982 154 V CB 1.846 33.529 31.823 -0.234 0.000 1.039 154 V HN 0.489 nan 8.190 nan 0.000 0.437 155 L N 4.034 125.131 121.223 -0.210 0.000 2.559 155 L HA 0.126 4.467 4.340 0.003 0.000 0.282 155 L C 0.066 176.752 176.870 -0.307 0.000 1.232 155 L CA 1.111 55.640 54.840 -0.517 0.000 0.885 155 L CB 0.209 41.934 42.059 -0.557 0.000 1.131 155 L HN 0.630 nan 8.230 nan 0.000 0.498 156 Q N 3.775 123.389 119.800 -0.310 0.000 2.297 156 Q HA 0.680 5.022 4.340 0.003 0.000 0.268 156 Q C -1.206 174.708 176.000 -0.144 0.000 1.045 156 Q CA -0.620 55.091 55.803 -0.153 0.000 0.861 156 Q CB 2.368 31.056 28.738 -0.083 0.000 1.344 156 Q HN 0.598 nan 8.270 nan 0.000 0.452 157 V N 0.539 120.409 119.914 -0.074 0.000 3.012 157 V HA 0.769 4.890 4.120 0.003 0.000 0.307 157 V C -1.551 174.541 176.094 -0.004 0.000 1.166 157 V CA -0.616 61.652 62.300 -0.053 0.000 0.974 157 V CB 2.423 34.204 31.823 -0.070 0.000 1.040 157 V HN 0.582 nan 8.190 nan 0.000 0.428 158 V N 2.962 122.885 119.914 0.016 0.000 3.049 158 V HA 0.644 4.765 4.120 0.003 0.000 0.309 158 V C -0.757 175.366 176.094 0.049 0.000 1.148 158 V CA -1.048 61.286 62.300 0.057 0.000 0.990 158 V CB 2.112 33.994 31.823 0.097 0.000 1.039 158 V HN 0.913 nan 8.190 nan 0.000 0.430 159 N N 1.948 120.699 118.700 0.084 0.000 2.446 159 N HA 0.781 5.522 4.740 0.003 0.000 0.265 159 N C -1.388 174.173 175.510 0.084 0.000 0.975 159 N CA -0.533 52.553 53.050 0.061 0.000 0.928 159 N CB 1.808 40.343 38.487 0.080 0.000 1.160 159 N HN 0.578 nan 8.380 nan 0.000 0.495 160 L N 2.834 124.060 121.223 0.005 0.000 2.354 160 L HA 0.673 5.014 4.340 0.003 0.000 0.269 160 L C -2.340 174.457 176.870 -0.121 0.000 1.005 160 L CA -2.102 52.667 54.840 -0.118 0.000 0.819 160 L CB 2.402 44.466 42.059 0.009 0.000 1.311 160 L HN 0.305 nan 8.230 nan 0.000 0.423 161 P HA 0.297 nan 4.420 nan 0.000 0.288 161 P C -0.588 176.656 177.300 -0.094 0.000 1.267 161 P CA -0.360 62.645 63.100 -0.158 0.000 0.815 161 P CB 1.334 32.898 31.700 -0.227 0.000 0.989 162 I N 1.817 122.359 120.570 -0.046 0.000 2.696 162 I HA 0.115 4.286 4.170 0.003 0.000 0.284 162 I C 0.524 176.547 176.117 -0.156 0.000 1.129 162 I CA -0.218 61.008 61.300 -0.124 0.000 1.410 162 I CB 0.649 38.527 38.000 -0.203 0.000 1.399 162 I HN 0.057 nan 8.210 nan 0.000 0.579 163 V N 4.453 124.241 119.914 -0.210 0.000 2.715 163 V HA 0.209 4.330 4.120 0.003 0.000 0.310 163 V C -0.333 175.626 176.094 -0.225 0.000 1.054 163 V CA -0.983 61.160 62.300 -0.262 0.000 0.928 163 V CB 1.786 33.313 31.823 -0.492 0.000 1.007 163 V HN 0.641 nan 8.190 nan 0.000 0.437 164 E N 1.997 122.088 120.200 -0.181 0.000 2.529 164 E HA -0.008 4.344 4.350 0.003 0.000 0.259 164 E C 1.110 177.637 176.600 -0.122 0.000 0.966 164 E CA 0.268 56.590 56.400 -0.129 0.000 0.937 164 E CB 0.226 29.871 29.700 -0.092 0.000 0.923 164 E HN 0.533 nan 8.360 nan 0.000 0.468 165 R N 4.453 124.908 120.500 -0.075 0.000 2.103 165 R HA -0.164 4.177 4.340 0.003 0.000 0.242 165 R C -0.836 175.459 176.300 -0.008 0.000 1.142 165 R CA 1.665 57.748 56.100 -0.028 0.000 0.960 165 R CB -0.829 29.475 30.300 0.005 0.000 0.858 165 R HN 0.461 nan 8.270 nan 0.000 0.439 166 P HA -0.134 nan 4.420 nan 0.000 0.215 166 P C 1.233 178.540 177.300 0.011 0.000 1.153 166 P CA 1.180 64.285 63.100 0.008 0.000 0.853 166 P CB 0.057 31.758 31.700 0.001 0.000 0.788 167 V N -0.822 119.073 119.914 -0.031 0.000 2.407 167 V HA -0.268 3.854 4.120 0.003 0.000 0.248 167 V C 2.481 178.557 176.094 -0.029 0.000 1.055 167 V CA 1.820 64.099 62.300 -0.034 0.000 1.049 167 V CB -1.519 30.237 31.823 -0.113 0.000 0.662 167 V HN 0.217 nan 8.190 nan 0.000 0.455 168 c N -0.038 118.508 118.600 -0.089 0.000 2.436 168 c HA -0.155 4.417 4.570 0.003 0.000 0.277 168 c C 2.757 176.994 174.090 0.245 0.000 1.241 168 c CA 0.945 57.278 56.329 0.006 0.000 1.721 168 c CB -0.957 41.519 42.510 -0.057 0.000 2.043 168 c HN 0.539 nan 8.230 nan 0.000 0.472 169 K N 0.839 121.347 120.400 0.180 0.000 2.009 169 K HA -0.157 4.164 4.320 0.003 0.000 0.210 169 K C 1.220 177.914 176.600 0.156 0.000 1.049 169 K CA 1.654 58.047 56.287 0.176 0.000 0.929 169 K CB -0.373 32.196 32.500 0.115 0.000 0.714 169 K HN 0.474 nan 8.250 nan 0.000 0.440 170 D N 0.295 120.772 120.400 0.127 0.000 2.390 170 D HA -0.059 4.583 4.640 0.003 0.000 0.235 170 D C 1.100 177.487 176.300 0.145 0.000 1.040 170 D CA 0.744 54.812 54.000 0.114 0.000 0.923 170 D CB 0.090 40.944 40.800 0.090 0.000 0.886 170 D HN 0.228 nan 8.370 nan 0.000 0.532 171 S N -1.803 114.020 115.700 0.205 0.000 2.559 171 S HA 0.161 4.633 4.470 0.003 0.000 0.226 171 S C 0.667 175.395 174.600 0.213 0.000 1.000 171 S CA -0.427 57.913 58.200 0.234 0.000 0.948 171 S CB 1.011 64.434 63.200 0.372 0.000 0.870 171 S HN 0.061 nan 8.310 nan 0.000 0.497 172 T N 0.311 114.976 114.554 0.186 0.000 2.821 172 T HA 0.452 4.803 4.350 0.003 0.000 0.306 172 T C -0.488 174.263 174.700 0.085 0.000 1.313 172 T CA -0.739 61.450 62.100 0.148 0.000 1.012 172 T CB 1.511 70.501 68.868 0.202 0.000 1.298 172 T HN 0.094 nan 8.240 nan 0.000 0.502 173 R N 1.051 121.574 120.500 0.038 0.000 2.334 173 R HA 0.279 4.621 4.340 0.003 0.000 0.216 173 R C 0.394 176.670 176.300 -0.041 0.000 0.905 173 R CA -0.222 55.878 56.100 0.001 0.000 1.064 173 R CB 0.197 30.490 30.300 -0.013 0.000 1.046 173 R HN 0.453 nan 8.270 nan 0.000 0.508 174 I N 2.223 122.753 120.570 -0.068 0.000 2.556 174 I HA 0.016 4.188 4.170 0.003 0.000 0.284 174 I C 0.921 176.979 176.117 -0.099 0.000 1.114 174 I CA -0.114 61.080 61.300 -0.178 0.000 1.418 174 I CB 0.561 38.311 38.000 -0.417 0.000 1.394 174 I HN -0.046 nan 8.210 nan 0.000 0.552 175 R N 6.440 126.872 120.500 -0.113 0.000 2.435 175 R HA 0.114 4.456 4.340 0.003 0.000 0.325 175 R C -0.235 176.057 176.300 -0.014 0.000 1.149 175 R CA -0.533 55.535 56.100 -0.053 0.000 0.995 175 R CB 0.005 30.262 30.300 -0.071 0.000 1.008 175 R HN 0.344 nan 8.270 nan 0.000 0.470 176 I N 3.400 124.006 120.570 0.061 0.000 2.754 176 I HA 0.002 4.174 4.170 0.003 0.000 0.285 176 I C 1.262 177.447 176.117 0.114 0.000 1.166 176 I CA 0.495 61.882 61.300 0.146 0.000 1.417 176 I CB 0.839 38.976 38.000 0.229 0.000 1.382 176 I HN 0.696 nan 8.210 nan 0.000 0.588 177 T N 0.207 114.847 114.554 0.142 0.000 2.773 177 T HA 0.393 4.745 4.350 0.003 0.000 0.278 177 T C 0.465 175.236 174.700 0.118 0.000 1.011 177 T CA -0.619 61.538 62.100 0.096 0.000 1.014 177 T CB 1.617 70.521 68.868 0.059 0.000 1.293 177 T HN 0.403 nan 8.240 nan 0.000 0.554 178 D N 0.032 120.477 120.400 0.074 0.000 2.317 178 D HA 0.051 4.692 4.640 0.003 0.000 0.211 178 D C 1.050 177.391 176.300 0.069 0.000 0.966 178 D CA 0.767 54.805 54.000 0.063 0.000 0.876 178 D CB -0.312 40.493 40.800 0.009 0.000 0.927 178 D HN 0.615 nan 8.370 nan 0.000 0.519 179 N N -0.129 118.621 118.700 0.083 0.000 2.362 179 N HA 0.110 4.851 4.740 0.003 0.000 0.211 179 N C -0.001 175.647 175.510 0.230 0.000 1.170 179 N CA 0.032 53.150 53.050 0.113 0.000 0.828 179 N CB 0.077 38.590 38.487 0.043 0.000 1.034 179 N HN 0.241 nan 8.380 nan 0.000 0.475 180 M N -1.007 118.759 119.600 0.276 0.000 2.465 180 M HA 0.518 4.999 4.480 0.003 0.000 0.284 180 M C -1.652 174.827 176.300 0.299 0.000 1.212 180 M CA -1.212 54.243 55.300 0.258 0.000 0.910 180 M CB 1.614 34.380 32.600 0.277 0.000 1.725 180 M HN -0.136 nan 8.290 nan 0.000 0.477 181 F N 0.434 120.434 119.950 0.084 0.000 2.640 181 F HA 0.974 5.503 4.527 0.003 0.000 0.324 181 F C -0.928 174.687 175.800 -0.308 0.000 1.077 181 F CA -1.160 56.785 58.000 -0.092 0.000 0.965 181 F CB 1.063 39.959 39.000 -0.173 0.000 1.351 181 F HN 1.065 nan 8.300 nan 0.000 0.487 182 c N 1.403 119.847 118.600 -0.258 0.000 2.779 182 c HA 1.016 5.587 4.570 0.003 0.000 0.314 182 c C -0.615 173.323 174.090 -0.253 0.000 1.231 182 c CA -0.133 55.820 56.329 -0.627 0.000 1.652 182 c CB 0.740 42.463 42.510 -1.312 0.000 2.198 182 c HN 1.483 nan 8.230 nan 0.000 0.483 183 A N 1.554 124.283 122.820 -0.151 0.000 2.486 183 A HA 0.763 5.084 4.320 0.003 0.000 0.300 183 A C -1.449 176.194 177.584 0.099 0.000 1.048 183 A CA -0.504 51.499 52.037 -0.056 0.000 0.696 183 A CB 0.684 19.634 19.000 -0.083 0.000 1.278 183 A HN 0.917 nan 8.150 nan 0.000 0.405 184 Y N 0.938 121.359 120.300 0.202 0.000 2.301 184 Y HA 0.276 4.828 4.550 0.002 0.000 0.328 184 Y C 1.523 177.551 175.900 0.214 0.000 1.242 184 Y CA 0.164 58.366 58.100 0.171 0.000 1.323 184 Y CB 1.142 39.660 38.460 0.098 0.000 1.266 184 Y HN 0.739 nan 8.280 nan 0.000 0.527 185 K N 1.035 121.653 120.400 0.365 0.000 2.426 185 K HA 0.023 4.344 4.320 0.003 0.000 0.193 185 K C -0.098 176.603 176.600 0.169 0.000 1.028 185 K CA 0.099 56.554 56.287 0.280 0.000 1.047 185 K CB 0.025 32.667 32.500 0.237 0.000 0.821 185 K HN 0.621 nan 8.250 nan 0.000 0.513 186 K N 1.337 121.541 120.400 -0.328 0.000 2.309 186 K HA -0.289 4.033 4.320 0.003 0.000 0.278 186 K C 0.174 176.494 176.600 -0.466 0.000 1.430 186 K CA 1.261 57.220 56.287 -0.548 0.000 1.240 186 K CB -0.133 31.736 32.500 -1.052 0.000 0.662 186 K HN 0.352 nan 8.250 nan 0.000 0.388 187 R N -0.297 120.069 120.500 -0.224 0.000 3.080 187 R HA 0.819 5.161 4.340 0.003 0.000 0.248 187 R C -0.360 176.053 176.300 0.187 0.000 1.324 187 R CA -0.832 55.308 56.100 0.067 0.000 1.036 187 R CB 1.528 31.849 30.300 0.035 0.000 1.360 187 R HN 0.962 nan 8.270 nan 0.000 0.479 188 G N 0.108 109.016 108.800 0.180 0.000 2.402 188 G HA2 0.287 4.248 3.960 0.003 0.000 0.666 188 G HA3 0.287 4.248 3.960 0.003 0.000 0.666 188 G C -2.013 172.989 174.900 0.171 0.000 1.402 188 G CA -0.114 45.089 45.100 0.171 0.000 0.920 188 G HN 0.814 nan 8.290 nan 0.000 0.651 189 D N -0.834 119.650 120.400 0.140 0.000 2.725 189 D HA 0.784 5.426 4.640 0.003 0.000 0.292 189 D C 0.379 176.760 176.300 0.134 0.000 1.288 189 D CA 0.711 54.796 54.000 0.142 0.000 0.784 189 D CB 1.286 42.149 40.800 0.104 0.000 1.308 189 D HN 1.285 nan 8.370 nan 0.000 0.429 190 A N -0.231 122.675 122.820 0.143 0.000 2.257 190 A HA 0.818 5.139 4.320 0.003 0.000 0.290 190 A C -0.080 177.557 177.584 0.088 0.000 1.201 190 A CA -0.040 52.072 52.037 0.124 0.000 0.863 190 A CB 0.657 19.734 19.000 0.128 0.000 1.256 190 A HN 0.771 nan 8.150 nan 0.000 0.506 191 c N -1.907 116.745 118.600 0.087 0.000 3.249 191 c HA 0.476 5.048 4.570 0.003 0.000 0.350 191 c C -0.344 173.803 174.090 0.095 0.000 1.431 191 c CA -0.500 55.878 56.329 0.082 0.000 1.209 191 c CB 0.543 43.099 42.510 0.077 0.000 1.546 191 c HN 1.097 nan 8.230 nan 0.000 0.450 192 E N 0.395 120.650 120.200 0.092 0.000 2.481 192 E HA 0.346 4.698 4.350 0.003 0.000 0.263 192 E C 1.116 177.786 176.600 0.117 0.000 0.992 192 E CA 1.635 58.098 56.400 0.105 0.000 0.938 192 E CB 0.180 29.932 29.700 0.087 0.000 0.933 192 E HN 1.706 nan 8.360 nan 0.000 0.453 193 G N 4.242 113.124 108.800 0.136 0.000 2.241 193 G HA2 -0.247 3.715 3.960 0.003 0.000 0.244 193 G HA3 -0.247 3.715 3.960 0.003 0.000 0.244 193 G C 0.609 175.615 174.900 0.177 0.000 0.998 193 G CA 0.333 45.524 45.100 0.151 0.000 0.621 193 G HN 0.676 nan 8.290 nan 0.000 0.519 194 D N 1.046 121.541 120.400 0.158 0.000 2.350 194 D HA 0.222 4.864 4.640 0.003 0.000 0.213 194 D C 1.320 177.719 176.300 0.164 0.000 1.031 194 D CA 0.663 54.755 54.000 0.153 0.000 0.861 194 D CB 0.182 41.058 40.800 0.125 0.000 0.926 194 D HN 0.381 nan 8.370 nan 0.000 0.520 195 S N -0.302 115.508 115.700 0.182 0.000 2.561 195 S HA 0.265 4.736 4.470 0.003 0.000 0.294 195 S C 1.619 176.295 174.600 0.125 0.000 1.294 195 S CA 0.826 59.147 58.200 0.203 0.000 1.055 195 S CB 0.828 64.218 63.200 0.316 0.000 0.819 195 S HN 0.471 nan 8.310 nan 0.000 0.503 196 G N 1.880 110.749 108.800 0.116 0.000 2.234 196 G HA2 -0.207 3.755 3.960 0.003 0.000 0.260 196 G HA3 -0.207 3.755 3.960 0.003 0.000 0.260 196 G C 0.445 175.441 174.900 0.160 0.000 0.987 196 G CA 0.023 45.184 45.100 0.101 0.000 0.625 196 G HN 1.166 nan 8.290 nan 0.000 0.532 197 G N 0.588 109.495 108.800 0.178 0.000 2.636 197 G HA2 0.544 4.506 3.960 0.003 0.000 0.246 197 G HA3 0.544 4.506 3.960 0.003 0.000 0.246 197 G C -2.096 172.942 174.900 0.229 0.000 1.216 197 G CA -0.233 44.981 45.100 0.190 0.000 0.854 197 G HN 0.324 nan 8.290 nan 0.000 0.572 198 P HA 0.298 nan 4.420 nan 0.000 0.284 198 P C -1.174 176.280 177.300 0.257 0.000 1.253 198 P CA -0.475 62.764 63.100 0.231 0.000 0.800 198 P CB 1.030 32.845 31.700 0.193 0.000 0.961 199 F N 4.821 124.858 119.950 0.145 0.000 2.403 199 F HA 0.498 5.026 4.527 0.002 0.000 0.355 199 F C -0.661 175.198 175.800 0.097 0.000 1.119 199 F CA -0.687 57.365 58.000 0.088 0.000 1.007 199 F CB 0.918 39.909 39.000 -0.016 0.000 1.194 199 F HN 0.213 nan 8.300 nan 0.000 0.443 200 V N 3.925 123.704 119.914 -0.225 0.000 3.074 200 V HA 0.739 4.861 4.120 0.003 0.000 0.314 200 V C -0.817 175.277 176.094 -0.001 0.000 1.117 200 V CA -1.029 61.272 62.300 0.001 0.000 1.014 200 V CB 2.161 34.036 31.823 0.087 0.000 1.057 200 V HN 0.856 nan 8.190 nan 0.000 0.438 201 M N 1.812 121.501 119.600 0.149 0.000 2.531 201 M HA 0.551 5.032 4.480 0.003 0.000 0.286 201 M C -0.985 175.243 176.300 -0.120 0.000 1.232 201 M CA -0.544 54.776 55.300 0.033 0.000 0.877 201 M CB 2.806 35.416 32.600 0.017 0.000 1.726 201 M HN 0.797 nan 8.290 nan 0.000 0.463 202 K N 0.877 120.964 120.400 -0.521 0.000 2.211 202 K HA 0.446 4.768 4.320 0.003 0.000 0.275 202 K C 0.086 176.459 176.600 -0.378 0.000 1.024 202 K CA -0.198 55.585 56.287 -0.840 0.000 0.887 202 K CB 1.731 33.369 32.500 -1.437 0.000 1.084 202 K HN 0.729 nan 8.250 nan 0.000 0.463 203 S N 3.350 118.935 115.700 -0.191 0.000 2.163 203 S HA -0.127 4.345 4.470 0.003 0.000 0.151 203 S C 0.763 175.284 174.600 -0.132 0.000 1.382 203 S CA 1.209 59.354 58.200 -0.093 0.000 2.383 203 S CB -0.265 62.967 63.200 0.054 0.000 0.325 203 S HN 1.017 nan 8.310 nan 0.000 0.349 204 N N 1.967 120.664 118.700 -0.005 0.000 1.976 204 N HA -0.334 4.408 4.740 0.003 0.000 0.225 204 N C 0.117 175.623 175.510 -0.007 0.000 1.427 204 N CA 1.835 54.891 53.050 0.010 0.000 0.830 204 N CB -2.352 36.164 38.487 0.049 0.000 1.340 204 N HN 0.734 nan 8.380 nan 0.000 0.650 205 N N -2.312 116.360 118.700 -0.047 0.000 2.800 205 N HA -0.205 4.537 4.740 0.003 0.000 0.250 205 N C -0.814 174.617 175.510 -0.131 0.000 1.078 205 N CA 1.029 54.018 53.050 -0.102 0.000 0.804 205 N CB -0.662 37.790 38.487 -0.059 0.000 1.135 205 N HN 0.621 nan 8.380 nan 0.000 0.565 206 R N -0.621 119.825 120.500 -0.090 0.000 2.532 206 R HA 0.340 4.681 4.340 0.003 0.000 0.272 206 R C -0.348 175.791 176.300 -0.267 0.000 1.032 206 R CA -0.277 55.738 56.100 -0.142 0.000 1.089 206 R CB 0.592 30.756 30.300 -0.227 0.000 1.098 206 R HN 0.062 nan 8.270 nan 0.000 0.526 207 W N 1.228 122.380 121.300 -0.247 0.000 2.390 207 W HA 0.301 4.963 4.660 0.003 0.000 0.312 207 W C -0.661 175.546 176.519 -0.520 0.000 1.123 207 W CA 0.007 57.190 57.345 -0.270 0.000 1.202 207 W CB 0.696 29.985 29.460 -0.285 0.000 1.251 207 W HN 0.383 nan 8.180 nan 0.000 0.511 208 Y N 1.373 121.661 120.300 -0.020 0.000 2.409 208 Y HA 0.212 4.763 4.550 0.003 0.000 0.343 208 Y C 0.107 175.979 175.900 -0.047 0.000 0.973 208 Y CA -1.342 56.720 58.100 -0.063 0.000 1.064 208 Y CB 1.926 40.362 38.460 -0.041 0.000 1.207 208 Y HN 0.324 nan 8.280 nan 0.000 0.452 209 Q N 3.444 123.288 119.800 0.073 0.000 2.337 209 Q HA 0.204 4.546 4.340 0.003 0.000 0.255 209 Q C -0.094 176.033 176.000 0.212 0.000 0.997 209 Q CA -0.365 55.495 55.803 0.095 0.000 0.925 209 Q CB 0.658 29.408 28.738 0.020 0.000 1.212 209 Q HN 0.744 nan 8.270 nan 0.000 0.436 210 M N 2.232 122.005 119.600 0.289 0.000 2.466 210 M HA 0.295 4.776 4.480 0.003 0.000 0.265 210 M C 0.759 177.270 176.300 0.351 0.000 1.122 210 M CA 0.663 56.119 55.300 0.261 0.000 1.157 210 M CB -0.082 32.629 32.600 0.184 0.000 1.352 210 M HN 0.616 nan 8.290 nan 0.000 0.464 211 G N 0.117 109.197 108.800 0.466 0.000 2.798 211 G HA2 0.756 4.718 3.960 0.003 0.000 0.286 211 G HA3 0.756 4.718 3.960 0.003 0.000 0.286 211 G C -1.384 173.726 174.900 0.350 0.000 1.389 211 G CA -0.599 44.725 45.100 0.374 0.000 0.894 211 G HN 0.130 nan 8.290 nan 0.000 0.488 212 I N 0.636 121.379 120.570 0.287 0.000 2.499 212 I HA 0.233 4.404 4.170 0.003 0.000 0.288 212 I C -0.126 176.139 176.117 0.246 0.000 1.048 212 I CA -1.004 60.461 61.300 0.274 0.000 1.062 212 I CB 2.321 40.442 38.000 0.202 0.000 1.238 212 I HN 0.113 nan 8.210 nan 0.000 0.426 213 V N 5.176 125.248 119.914 0.263 0.000 2.475 213 V HA -0.060 4.061 4.120 0.003 0.000 0.292 213 V C 0.896 177.014 176.094 0.039 0.000 1.003 213 V CA 0.844 63.171 62.300 0.045 0.000 1.120 213 V CB 0.594 32.505 31.823 0.148 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.426 121.046 115.700 -0.134 0.000 3.200 214 S HA 0.359 4.830 4.470 0.003 0.000 0.209 214 S C -0.017 174.644 174.600 0.102 0.000 0.869 214 S CA -0.052 58.211 58.200 0.105 0.000 0.820 214 S CB 0.573 63.852 63.200 0.132 0.000 0.834 214 S HN 0.861 nan 8.310 nan 0.000 0.622 215 W N 0.238 121.452 121.300 -0.144 0.000 3.042 215 W HA 0.698 5.359 4.660 0.002 0.000 0.342 215 W C -0.416 176.084 176.519 -0.032 0.000 1.240 215 W CA -0.616 56.654 57.345 -0.125 0.000 1.166 215 W CB 0.425 29.788 29.460 -0.161 0.000 1.469 215 W HN 0.557 nan 8.180 nan 0.000 0.579 216 G N 0.205 109.182 108.800 0.296 0.000 2.606 216 G HA2 0.547 4.509 3.960 0.003 0.000 0.300 216 G HA3 0.547 4.509 3.960 0.003 0.000 0.300 216 G C -1.954 173.128 174.900 0.303 0.000 1.360 216 G CA -0.813 44.408 45.100 0.201 0.000 0.783 216 G HN 0.511 nan 8.290 nan 0.000 0.484 220 c N 0.712 119.341 118.600 0.048 0.000 3.206 220 c HA 0.786 5.357 4.570 0.003 0.000 0.206 220 c C 0.296 174.410 174.090 0.040 0.000 1.836 220 c CA -0.462 55.897 56.329 0.050 0.000 1.382 220 c CB -1.520 41.023 42.510 0.055 0.000 2.405 220 c HN 0.572 nan 8.230 nan 0.000 0.516 221 R N 0.240 120.733 120.500 -0.011 0.000 2.858 221 R HA 0.169 4.510 4.340 0.003 0.000 0.252 221 R C -2.111 174.151 176.300 -0.063 0.000 1.063 221 R CA -0.661 55.426 56.100 -0.021 0.000 0.955 221 R CB 0.967 31.261 30.300 -0.009 0.000 1.259 221 R HN 0.232 nan 8.270 nan 0.000 0.477 222 D N 0.390 120.762 120.400 -0.047 0.000 2.424 222 D HA 0.344 4.986 4.640 0.003 0.000 0.244 222 D C 1.329 177.572 176.300 -0.094 0.000 1.134 222 D CA 1.665 55.626 54.000 -0.065 0.000 0.881 222 D CB 0.806 41.592 40.800 -0.024 0.000 1.191 222 D HN 0.754 nan 8.370 nan 0.000 0.445 223 G N 1.024 109.724 108.800 -0.166 0.000 2.225 223 G HA2 -0.248 3.714 3.960 0.003 0.000 0.254 223 G HA3 -0.248 3.714 3.960 0.003 0.000 0.254 223 G C 0.272 175.014 174.900 -0.263 0.000 0.988 223 G CA -0.018 44.996 45.100 -0.143 0.000 0.625 223 G HN 0.405 nan 8.290 nan 0.000 0.527 224 K N -0.338 119.833 120.400 -0.381 0.000 2.221 224 K HA 0.770 5.092 4.320 0.003 0.000 0.243 224 K C -0.896 175.350 176.600 -0.591 0.000 0.968 224 K CA -0.599 55.512 56.287 -0.294 0.000 0.846 224 K CB 1.689 34.154 32.500 -0.059 0.000 1.141 224 K HN 0.240 nan 8.250 nan 0.000 0.434 225 Y N -1.511 118.835 120.300 0.077 0.000 2.576 225 Y HA 0.455 5.006 4.550 0.003 0.000 0.346 225 Y C 0.794 176.646 175.900 -0.081 0.000 1.018 225 Y CA -1.192 56.887 58.100 -0.034 0.000 1.050 225 Y CB 1.744 40.101 38.460 -0.173 0.000 1.280 225 Y HN 0.681 nan 8.280 nan 0.000 0.474 226 G N 0.702 109.528 108.800 0.043 0.000 2.444 226 G HA2 0.493 4.455 3.960 0.003 0.000 0.268 226 G HA3 0.493 4.455 3.960 0.003 0.000 0.268 226 G C -1.564 173.061 174.900 -0.458 0.000 1.203 226 G CA -0.159 44.866 45.100 -0.125 0.000 0.835 226 G HN 0.310 nan 8.290 nan 0.000 0.543 227 F N -0.043 119.370 119.950 -0.894 0.000 2.508 227 F HA 0.605 5.133 4.527 0.002 0.000 0.325 227 F C -0.552 174.571 175.800 -1.127 0.000 1.090 227 F CA -0.507 56.905 58.000 -0.980 0.000 0.945 227 F CB 2.243 40.288 39.000 -1.592 0.000 1.156 227 F HN 0.322 nan 8.300 nan 0.000 0.463 228 Y N -0.404 119.493 120.300 -0.672 0.000 2.512 228 Y HA 0.434 4.986 4.550 0.003 0.000 0.348 228 Y C 0.075 175.672 175.900 -0.504 0.000 0.990 228 Y CA -1.534 56.170 58.100 -0.659 0.000 1.033 228 Y CB 1.518 39.308 38.460 -1.117 0.000 1.259 228 Y HN 0.384 nan 8.280 nan 0.000 0.461 229 T N 2.321 116.848 114.554 -0.046 0.000 2.870 229 T HA -0.026 4.326 4.350 0.003 0.000 0.300 229 T C -0.152 174.650 174.700 0.170 0.000 0.989 229 T CA -0.100 62.055 62.100 0.092 0.000 1.139 229 T CB -0.149 68.803 68.868 0.141 0.000 0.920 229 T HN 0.472 nan 8.240 nan 0.000 0.537 230 H N 4.784 123.962 119.070 0.181 0.000 3.224 230 H HA 0.140 4.697 4.556 0.003 0.000 0.265 230 H C 1.162 176.643 175.328 0.254 0.000 1.461 230 H CA -0.564 55.676 56.048 0.320 0.000 1.509 230 H CB -0.341 29.594 29.762 0.290 0.000 1.686 230 H HN 0.406 nan 8.280 nan 0.000 0.514 231 V N 5.584 125.735 119.914 0.395 0.000 2.250 231 V HA -0.353 3.769 4.120 0.003 0.000 0.250 231 V C 2.244 178.557 176.094 0.365 0.000 1.060 231 V CA 2.232 64.736 62.300 0.339 0.000 1.030 231 V CB -0.969 31.027 31.823 0.289 0.000 0.643 231 V HN 0.589 nan 8.190 nan 0.000 0.445 232 F N 1.224 121.388 119.950 0.357 0.000 2.126 232 F HA -0.177 4.352 4.527 0.002 0.000 0.299 232 F C 2.588 178.503 175.800 0.192 0.000 1.096 232 F CA 1.678 59.837 58.000 0.265 0.000 1.255 232 F CB -0.357 38.799 39.000 0.259 0.000 0.997 232 F HN -0.025 nan 8.300 nan 0.000 0.479 233 R N 0.374 120.890 120.500 0.026 0.000 2.200 233 R HA -0.091 4.251 4.340 0.003 0.000 0.234 233 R C 1.734 177.954 176.300 -0.132 0.000 1.127 233 R CA 1.184 57.158 56.100 -0.211 0.000 0.989 233 R CB -0.869 29.295 30.300 -0.227 0.000 0.869 233 R HN 0.394 nan 8.270 nan 0.000 0.459 234 L N 0.042 121.265 121.223 0.001 0.000 2.857 234 L HA 0.166 4.508 4.340 0.003 0.000 0.249 234 L C 1.765 178.723 176.870 0.147 0.000 1.172 234 L CA -0.209 54.703 54.840 0.120 0.000 0.980 234 L CB 0.185 42.364 42.059 0.201 0.000 1.299 234 L HN -0.137 nan 8.230 nan 0.000 0.535 235 K N 1.364 121.746 120.400 -0.030 0.000 2.211 235 K HA -0.167 4.155 4.320 0.003 0.000 0.204 235 K C 1.786 178.367 176.600 -0.032 0.000 1.047 235 K CA 1.614 57.881 56.287 -0.034 0.000 0.935 235 K CB 0.074 32.485 32.500 -0.148 0.000 0.728 235 K HN 0.179 nan 8.250 nan 0.000 0.452 236 K N -1.417 118.960 120.400 -0.038 0.000 2.155 236 K HA -0.109 4.212 4.320 0.003 0.000 0.203 236 K C 1.791 178.417 176.600 0.043 0.000 1.052 236 K CA 1.198 57.476 56.287 -0.015 0.000 0.948 236 K CB -0.273 32.217 32.500 -0.018 0.000 0.728 236 K HN 0.289 nan 8.250 nan 0.000 0.448 237 W N 1.863 123.142 121.300 -0.035 0.000 2.418 237 W HA -0.037 4.624 4.660 0.002 0.000 0.292 237 W C 1.345 177.826 176.519 -0.063 0.000 1.213 237 W CA 0.917 58.244 57.345 -0.031 0.000 1.283 237 W CB -0.103 29.381 29.460 0.040 0.000 1.119 237 W HN -0.123 nan 8.180 nan 0.000 0.542 238 I N 0.749 121.219 120.570 -0.167 0.000 2.113 238 I HA -0.385 3.787 4.170 0.003 0.000 0.238 238 I C 2.576 178.404 176.117 -0.481 0.000 1.070 238 I CA 1.909 62.953 61.300 -0.428 0.000 1.332 238 I CB -0.903 37.018 38.000 -0.131 0.000 1.044 238 I HN 0.049 nan 8.210 nan 0.000 0.402 239 Q N 0.642 120.270 119.800 -0.287 0.000 2.061 239 Q HA -0.291 4.051 4.340 0.003 0.000 0.204 239 Q C 2.232 178.047 176.000 -0.308 0.000 0.984 239 Q CA 1.827 57.472 55.803 -0.264 0.000 0.846 239 Q CB -0.255 28.394 28.738 -0.148 0.000 0.902 239 Q HN 0.377 nan 8.270 nan 0.000 0.421 240 K N 0.500 120.729 120.400 -0.285 0.000 2.034 240 K HA -0.219 4.103 4.320 0.003 0.000 0.214 240 K C 1.994 178.383 176.600 -0.352 0.000 1.051 240 K CA 1.793 57.921 56.287 -0.265 0.000 0.931 240 K CB -0.173 32.209 32.500 -0.196 0.000 0.715 240 K HN 0.035 nan 8.250 nan 0.000 0.446 241 V N 1.559 121.151 119.914 -0.536 0.000 2.282 241 V HA -0.295 3.827 4.120 0.003 0.000 0.249 241 V C 2.307 178.114 176.094 -0.477 0.000 1.057 241 V CA 2.095 64.079 62.300 -0.527 0.000 1.032 241 V CB -0.419 30.822 31.823 -0.972 0.000 0.645 241 V HN 0.351 nan 8.190 nan 0.000 0.447 242 I N 0.832 120.997 120.570 -0.675 0.000 2.202 242 I HA -0.218 3.953 4.170 0.003 0.000 0.242 242 I C 2.396 178.362 176.117 -0.250 0.000 1.091 242 I CA 1.967 62.887 61.300 -0.633 0.000 1.368 242 I CB -0.704 36.832 38.000 -0.773 0.000 1.058 242 I HN 0.496 nan 8.210 nan 0.000 0.410 243 D N 0.474 120.730 120.400 -0.240 0.000 2.144 243 D HA -0.192 4.450 4.640 0.003 0.000 0.200 243 D C 1.886 178.077 176.300 -0.183 0.000 0.978 243 D CA 0.906 54.812 54.000 -0.158 0.000 0.833 243 D CB -0.431 40.282 40.800 -0.146 0.000 0.961 243 D HN 0.412 nan 8.370 nan 0.000 0.470 244 Q N 0.008 119.623 119.800 -0.309 0.000 2.079 244 Q HA 0.012 4.353 4.340 0.003 0.000 0.200 244 Q C 0.773 176.409 176.000 -0.608 0.000 0.974 244 Q CA 0.844 56.325 55.803 -0.536 0.000 0.840 244 Q CB -0.178 28.060 28.738 -0.834 0.000 0.898 244 Q HN 0.335 nan 8.270 nan 0.000 0.430 245 F N 0.000 119.943 119.950 -0.012 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.066 58.000 0.110 0.000 1.383 245 F CB 0.000 39.084 39.000 0.139 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574