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 1ay6_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 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 0.000 176.151 176.117 0.056 0.000 1.063 16 I CA 0.000 61.336 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 5.680 125.633 119.914 0.064 0.000 2.370 17 V HA 0.461 4.534 4.120 -0.079 0.000 0.283 17 V C 0.588 176.719 176.094 0.061 0.000 1.023 17 V CA -0.349 61.986 62.300 0.058 0.000 0.857 17 V CB 1.203 33.061 31.823 0.058 0.000 0.985 17 V HN 0.856 nan 8.190 nan 0.000 0.443 18 E N 1.944 122.173 120.200 0.047 0.000 2.553 18 E HA -0.167 4.135 4.350 -0.079 0.000 0.264 18 E C 0.553 177.182 176.600 0.048 0.000 1.068 18 E CA 0.883 57.309 56.400 0.043 0.000 0.774 18 E CB -1.143 28.585 29.700 0.047 0.000 1.349 18 E HN 0.964 nan 8.360 nan 0.000 0.404 19 G N -0.580 108.244 108.800 0.040 0.000 2.736 19 G HA2 0.702 4.615 3.960 -0.079 0.000 0.229 19 G HA3 0.702 4.615 3.960 -0.079 0.000 0.229 19 G C -0.255 174.655 174.900 0.017 0.000 1.380 19 G CA 0.130 45.249 45.100 0.032 0.000 1.040 19 G HN 0.113 nan 8.290 nan 0.000 0.568 20 S N -0.944 114.759 115.700 0.004 0.000 2.638 20 S HA 0.447 4.869 4.470 -0.079 0.000 0.274 20 S C -1.691 172.901 174.600 -0.014 0.000 1.157 20 S CA -0.688 57.513 58.200 0.001 0.000 0.826 20 S CB 1.883 65.086 63.200 0.005 0.000 1.139 20 S HN 0.510 nan 8.310 nan 0.000 0.474 21 D N 1.786 122.183 120.400 -0.005 0.000 2.399 21 D HA 0.478 5.070 4.640 -0.079 0.000 0.241 21 D C 0.244 176.546 176.300 0.003 0.000 1.133 21 D CA 0.119 54.112 54.000 -0.010 0.000 0.890 21 D CB 0.671 41.482 40.800 0.018 0.000 1.201 21 D HN 0.634 nan 8.370 nan 0.000 0.432 22 A N 2.149 124.970 122.820 0.001 0.000 2.332 22 A HA 0.229 4.501 4.320 -0.079 0.000 0.258 22 A C 0.459 178.104 177.584 0.102 0.000 1.087 22 A CA -0.394 51.648 52.037 0.009 0.000 0.802 22 A CB 0.348 19.316 19.000 -0.054 0.000 1.042 22 A HN 0.529 nan 8.150 nan 0.000 0.489 23 E N 0.508 120.709 120.200 0.000 0.000 2.349 23 E HA 0.265 4.567 4.350 -0.079 0.000 0.262 23 E C -0.138 176.387 176.600 -0.125 0.000 1.088 23 E CA -0.620 55.754 56.400 -0.045 0.000 0.899 23 E CB 0.611 30.276 29.700 -0.059 0.000 1.044 23 E HN 0.475 nan 8.360 nan 0.000 0.420 24 I N 1.466 121.904 120.570 -0.220 0.000 2.813 24 I HA -0.063 4.059 4.170 -0.079 0.000 0.287 24 I C 1.580 177.620 176.117 -0.128 0.000 1.196 24 I CA 0.954 62.092 61.300 -0.270 0.000 1.421 24 I CB -0.287 37.590 38.000 -0.206 0.000 1.365 24 I HN 0.931 nan 8.210 nan 0.000 0.591 25 G N 5.021 113.777 108.800 -0.073 0.000 2.212 25 G HA2 -0.350 3.562 3.960 -0.079 0.000 0.267 25 G HA3 -0.350 3.562 3.960 -0.079 0.000 0.267 25 G C 1.009 175.754 174.900 -0.259 0.000 1.002 25 G CA 0.845 45.861 45.100 -0.139 0.000 0.729 25 G HN 0.685 nan 8.290 nan 0.000 0.517 26 M N -0.127 119.316 119.600 -0.263 0.000 2.349 26 M HA 0.190 4.623 4.480 -0.079 0.000 0.266 26 M C 1.515 177.468 176.300 -0.578 0.000 1.076 26 M CA 1.748 56.849 55.300 -0.332 0.000 1.126 26 M CB 0.318 32.782 32.600 -0.227 0.000 1.392 26 M HN 0.427 nan 8.290 nan 0.000 0.440 27 S N 0.450 115.768 115.700 -0.637 0.000 2.235 27 S HA 0.335 4.757 4.470 -0.079 0.000 0.152 27 S C -2.155 171.789 174.600 -1.094 0.000 1.649 27 S CA -1.282 56.293 58.200 -1.042 0.000 1.277 27 S CB 0.475 63.323 63.200 -0.587 0.000 1.299 27 S HN 0.155 nan 8.310 nan 0.000 0.388 28 P HA 0.074 nan 4.420 nan 0.000 0.237 28 P C 0.657 177.721 177.300 -0.395 0.000 1.178 28 P CA 0.378 63.128 63.100 -0.583 0.000 0.766 28 P CB -0.396 31.073 31.700 -0.384 0.000 0.876 29 W N -0.901 120.373 121.300 -0.043 0.000 3.290 29 W HA 0.410 5.028 4.660 -0.070 0.000 0.287 29 W C 0.558 177.091 176.519 0.024 0.000 1.288 29 W CA -0.688 56.642 57.345 -0.025 0.000 1.725 29 W CB -1.493 27.940 29.460 -0.045 0.000 1.103 29 W HN -0.141 nan 8.180 nan 0.000 0.670 30 Q N 2.062 121.843 119.800 -0.033 0.000 2.311 30 Q HA 0.318 4.610 4.340 -0.079 0.000 0.272 30 Q C -0.783 175.338 176.000 0.202 0.000 1.012 30 Q CA 0.223 56.074 55.803 0.079 0.000 0.891 30 Q CB 0.933 29.604 28.738 -0.111 0.000 1.201 30 Q HN 0.105 nan 8.270 nan 0.000 0.391 31 V N 5.757 125.836 119.914 0.276 0.000 2.604 31 V HA 0.416 4.489 4.120 -0.079 0.000 0.305 31 V C -0.393 175.925 176.094 0.373 0.000 1.043 31 V CA -0.816 61.657 62.300 0.287 0.000 0.888 31 V CB 1.787 33.746 31.823 0.226 0.000 0.995 31 V HN 0.925 nan 8.190 nan 0.000 0.429 32 M N 5.329 125.097 119.600 0.279 0.000 2.180 32 M HA 0.545 4.977 4.480 -0.079 0.000 0.350 32 M C -1.431 174.968 176.300 0.165 0.000 1.125 32 M CA -0.550 54.860 55.300 0.183 0.000 1.031 32 M CB 1.149 33.630 32.600 -0.197 0.000 1.623 32 M HN 0.596 nan 8.290 nan 0.000 0.451 33 L N 5.647 126.980 121.223 0.183 0.000 2.260 33 L HA 0.409 4.701 4.340 -0.079 0.000 0.289 33 L C -1.558 175.421 176.870 0.182 0.000 1.057 33 L CA -0.246 54.689 54.840 0.157 0.000 0.811 33 L CB 0.665 42.795 42.059 0.119 0.000 1.184 33 L HN 0.690 nan 8.230 nan 0.000 0.429 34 F N 5.053 125.000 119.950 -0.005 0.000 2.477 34 F HA 0.464 4.956 4.527 -0.059 0.000 0.335 34 F C 0.401 176.190 175.800 -0.018 0.000 1.130 34 F CA -0.608 57.377 58.000 -0.025 0.000 0.948 34 F CB 1.158 40.134 39.000 -0.041 0.000 1.154 34 F HN 0.417 nan 8.300 nan 0.000 0.439 35 R N 1.647 121.764 120.500 -0.638 0.000 2.745 35 R HA 0.349 4.641 4.340 -0.079 0.000 0.251 35 R C -0.344 175.641 176.300 -0.526 0.000 1.257 35 R CA -0.373 55.453 56.100 -0.457 0.000 1.102 35 R CB 0.709 30.790 30.300 -0.366 0.000 1.151 35 R HN 0.604 nan 8.270 nan 0.000 0.571 36 S N 1.384 117.017 115.700 -0.112 0.000 2.465 36 S HA 0.294 4.716 4.470 -0.079 0.000 0.279 36 S C -2.261 172.285 174.600 -0.090 0.000 1.201 36 S CA -1.659 56.486 58.200 -0.090 0.000 1.053 36 S CB 0.821 63.990 63.200 -0.052 0.000 0.953 36 S HN 0.288 nan 8.310 nan 0.000 0.488 37 P HA 0.065 nan 4.420 nan 0.000 0.268 37 P C -0.825 176.369 177.300 -0.177 0.000 1.205 37 P CA -0.124 62.917 63.100 -0.100 0.000 0.771 37 P CB 0.303 31.953 31.700 -0.083 0.000 0.858 38 Q N 2.185 121.885 119.800 -0.166 0.000 2.296 38 Q HA 0.207 4.500 4.340 -0.079 0.000 0.262 38 Q C 0.343 176.118 176.000 -0.374 0.000 0.981 38 Q CA 0.325 55.925 55.803 -0.339 0.000 0.905 38 Q CB 0.498 29.242 28.738 0.010 0.000 1.186 38 Q HN 0.547 nan 8.270 nan 0.000 0.399 39 E N 1.610 121.356 120.200 -0.756 0.000 2.396 39 E HA 0.308 4.610 4.350 -0.079 0.000 0.280 39 E C -1.496 174.834 176.600 -0.450 0.000 1.065 39 E CA -0.862 55.300 56.400 -0.397 0.000 0.831 39 E CB 0.735 30.305 29.700 -0.217 0.000 1.272 39 E HN 0.445 nan 8.360 nan 0.000 0.443 40 L N 3.316 124.480 121.223 -0.098 0.000 2.360 40 L HA 0.226 4.519 4.340 -0.079 0.000 0.276 40 L C 0.124 176.987 176.870 -0.012 0.000 1.121 40 L CA -0.396 54.462 54.840 0.029 0.000 0.845 40 L CB 0.346 42.456 42.059 0.086 0.000 1.143 40 L HN 0.723 nan 8.230 nan 0.000 0.452 41 L N 4.502 125.725 121.223 -0.001 0.000 2.130 41 L HA 0.153 4.446 4.340 -0.079 0.000 0.200 41 L C 0.446 177.353 176.870 0.063 0.000 1.075 41 L CA 0.454 55.301 54.840 0.011 0.000 0.768 41 L CB 0.208 42.261 42.059 -0.010 0.000 0.933 41 L HN 0.662 nan 8.230 nan 0.000 0.451 42 c N -2.334 116.326 118.600 0.100 0.000 3.165 42 c HA 0.495 5.017 4.570 -0.079 0.000 0.345 42 c C 0.358 174.562 174.090 0.190 0.000 1.367 42 c CA -1.042 55.362 56.329 0.126 0.000 1.205 42 c CB 0.823 43.369 42.510 0.060 0.000 1.447 42 c HN 0.488 nan 8.230 nan 0.000 0.451 43 G N 0.211 109.140 108.800 0.214 0.000 2.557 43 G HA2 0.861 4.773 3.960 -0.079 0.000 0.292 43 G HA3 0.861 4.773 3.960 -0.079 0.000 0.292 43 G C -0.474 174.548 174.900 0.204 0.000 1.237 43 G CA 0.506 45.765 45.100 0.265 0.000 0.978 43 G HN 1.826 nan 8.290 nan 0.000 0.498 44 A N -1.180 121.774 122.820 0.223 0.000 2.483 44 A HA 0.806 5.078 4.320 -0.079 0.000 0.294 44 A C -0.427 177.293 177.584 0.227 0.000 1.077 44 A CA 0.203 52.360 52.037 0.201 0.000 0.633 44 A CB 0.882 19.993 19.000 0.185 0.000 1.318 44 A HN 2.164 nan 8.150 nan 0.000 0.455 45 S N -0.684 115.150 115.700 0.222 0.000 2.564 45 S HA 0.704 5.126 4.470 -0.079 0.000 0.274 45 S C -1.342 173.396 174.600 0.231 0.000 1.124 45 S CA -0.563 57.786 58.200 0.248 0.000 0.869 45 S CB 1.468 64.812 63.200 0.239 0.000 1.105 45 S HN 1.876 nan 8.310 nan 0.000 0.472 46 L N 3.280 124.653 121.223 0.250 0.000 2.257 46 L HA 0.565 4.857 4.340 -0.079 0.000 0.290 46 L C 0.561 177.526 176.870 0.159 0.000 1.044 46 L CA -0.449 54.517 54.840 0.209 0.000 0.810 46 L CB 0.612 42.782 42.059 0.186 0.000 1.193 46 L HN 0.869 nan 8.230 nan 0.000 0.425 47 I N 1.161 121.828 120.570 0.162 0.000 4.070 47 I HA 0.388 4.510 4.170 -0.079 0.000 0.328 47 I C 0.457 176.640 176.117 0.110 0.000 1.298 47 I CA 0.322 61.683 61.300 0.102 0.000 1.173 47 I CB 0.141 38.200 38.000 0.098 0.000 1.051 47 I HN 0.611 nan 8.210 nan 0.000 0.409 48 S N 0.690 116.510 115.700 0.200 0.000 2.724 48 S HA 0.152 4.575 4.470 -0.079 0.000 0.278 48 S C -0.066 174.783 174.600 0.415 0.000 1.190 48 S CA 0.004 58.370 58.200 0.275 0.000 0.860 48 S CB 0.726 64.111 63.200 0.309 0.000 1.206 48 S HN 0.345 nan 8.310 nan 0.000 0.507 49 D N -0.232 120.447 120.400 0.464 0.000 2.363 49 D HA 0.070 4.662 4.640 -0.079 0.000 0.220 49 D C 1.052 177.450 176.300 0.163 0.000 0.994 49 D CA 0.152 54.354 54.000 0.337 0.000 0.890 49 D CB -0.021 40.749 40.800 -0.049 0.000 0.906 49 D HN 0.328 nan 8.370 nan 0.000 0.530 50 R N -1.183 119.403 120.500 0.143 0.000 2.521 50 R HA 0.169 4.461 4.340 -0.079 0.000 0.289 50 R C -0.753 175.434 176.300 -0.188 0.000 0.936 50 R CA -0.139 55.916 56.100 -0.074 0.000 1.089 50 R CB 0.512 30.671 30.300 -0.235 0.000 1.348 50 R HN 0.095 nan 8.270 nan 0.000 0.536 51 W N 0.175 121.539 121.300 0.106 0.000 2.736 51 W HA 0.526 5.139 4.660 -0.079 0.000 0.335 51 W C -0.452 176.133 176.519 0.109 0.000 1.059 51 W CA -0.770 56.632 57.345 0.095 0.000 1.226 51 W CB 1.882 31.381 29.460 0.064 0.000 1.416 51 W HN -0.421 nan 8.180 nan 0.000 0.505 52 V N 4.272 124.424 119.914 0.396 0.000 2.656 52 V HA 0.463 4.536 4.120 -0.079 0.000 0.307 52 V C -1.052 175.214 176.094 0.288 0.000 1.051 52 V CA -1.048 61.424 62.300 0.287 0.000 0.893 52 V CB 1.756 33.709 31.823 0.218 0.000 0.999 52 V HN 0.332 nan 8.190 nan 0.000 0.426 53 L N 3.953 125.320 121.223 0.239 0.000 2.329 53 L HA 0.893 5.186 4.340 -0.079 0.000 0.279 53 L C -0.100 176.889 176.870 0.198 0.000 1.014 53 L CA 0.827 55.802 54.840 0.225 0.000 0.814 53 L CB 1.908 44.088 42.059 0.201 0.000 1.257 53 L HN 0.848 nan 8.230 nan 0.000 0.424 54 T N 2.675 117.339 114.554 0.183 0.000 2.681 54 T HA 0.805 5.107 4.350 -0.079 0.000 0.296 54 T C -1.336 173.412 174.700 0.079 0.000 1.157 54 T CA -0.054 62.121 62.100 0.125 0.000 1.025 54 T CB 1.259 70.185 68.868 0.097 0.000 1.441 54 T HN 0.846 nan 8.240 nan 0.000 0.504 55 A N 0.725 123.540 122.820 -0.009 0.000 2.363 55 A HA 0.684 4.957 4.320 -0.079 0.000 0.270 55 A C 1.506 178.981 177.584 -0.181 0.000 1.121 55 A CA 0.292 52.279 52.037 -0.084 0.000 0.800 55 A CB 0.161 19.080 19.000 -0.136 0.000 1.052 55 A HN 1.171 nan 8.150 nan 0.000 0.493 56 A N 1.429 124.094 122.820 -0.259 0.000 1.978 56 A HA -0.187 4.085 4.320 -0.079 0.000 0.220 56 A C 1.835 179.207 177.584 -0.354 0.000 1.170 56 A CA 1.888 53.652 52.037 -0.455 0.000 0.636 56 A CB -1.016 17.353 19.000 -1.051 0.000 0.810 56 A HN 1.106 nan 8.150 nan 0.000 0.448 57 H N -1.604 117.350 119.070 -0.193 0.000 2.457 57 H HA -0.116 4.392 4.556 -0.079 0.000 0.294 57 H C 1.934 177.287 175.328 0.042 0.000 1.064 57 H CA 1.528 57.610 56.048 0.056 0.000 1.330 57 H CB -0.873 28.992 29.762 0.171 0.000 1.395 57 H HN 0.412 nan 8.280 nan 0.000 0.541 58 c N 1.362 119.729 118.600 -0.388 0.000 2.410 58 c HA 0.056 4.578 4.570 -0.079 0.000 0.281 58 c C 1.608 175.662 174.090 -0.060 0.000 1.318 58 c CA 0.190 56.402 56.329 -0.196 0.000 1.776 58 c CB -0.962 41.433 42.510 -0.191 0.000 1.942 58 c HN 0.335 nan 8.230 nan 0.000 0.508 59 L N -0.009 121.186 121.223 -0.048 0.000 2.331 59 L HA 0.444 4.736 4.340 -0.079 0.000 0.268 59 L C 0.693 177.561 176.870 -0.004 0.000 1.015 59 L CA -0.226 54.602 54.840 -0.019 0.000 0.807 59 L CB 1.000 43.050 42.059 -0.016 0.000 1.293 59 L HN 0.107 nan 8.230 nan 0.000 0.451 60 T N -3.691 110.843 114.554 -0.033 0.000 2.923 60 T HA 0.285 4.587 4.350 -0.079 0.000 0.281 60 T C 0.719 175.400 174.700 -0.033 0.000 0.995 60 T CA -0.689 61.389 62.100 -0.037 0.000 0.985 60 T CB 1.370 70.216 68.868 -0.038 0.000 1.114 60 T HN 0.606 nan 8.240 nan 0.000 0.548 61 E N 0.968 121.144 120.200 -0.039 0.000 2.085 61 E HA -0.190 4.112 4.350 -0.079 0.000 0.194 61 E C 2.158 178.745 176.600 -0.023 0.000 0.994 61 E CA 1.568 57.948 56.400 -0.033 0.000 0.801 61 E CB -0.201 29.468 29.700 -0.051 0.000 0.743 61 E HN 0.761 nan 8.360 nan 0.000 0.453 62 N N 0.911 119.596 118.700 -0.026 0.000 2.453 62 N HA -0.155 4.538 4.740 -0.079 0.000 0.183 62 N C 0.463 175.962 175.510 -0.019 0.000 1.041 62 N CA 1.077 54.115 53.050 -0.020 0.000 0.900 62 N CB -0.024 38.449 38.487 -0.023 0.000 0.961 62 N HN 0.089 nan 8.380 nan 0.000 0.443 63 D N 0.497 120.883 120.400 -0.023 0.000 2.347 63 D HA 0.177 4.770 4.640 -0.079 0.000 0.215 63 D C 0.444 176.726 176.300 -0.030 0.000 0.976 63 D CA 0.448 54.429 54.000 -0.031 0.000 0.884 63 D CB 0.360 41.139 40.800 -0.036 0.000 0.915 63 D HN 0.351 nan 8.370 nan 0.000 0.526 64 L N -0.477 120.740 121.223 -0.009 0.000 2.376 64 L HA 0.481 4.774 4.340 -0.079 0.000 0.258 64 L C -1.025 175.875 176.870 0.050 0.000 1.013 64 L CA -1.082 53.765 54.840 0.012 0.000 0.822 64 L CB 1.921 43.991 42.059 0.018 0.000 1.388 64 L HN -0.308 nan 8.230 nan 0.000 0.413 65 L N 1.031 122.316 121.223 0.104 0.000 2.354 65 L HA 0.651 4.943 4.340 -0.079 0.000 0.269 65 L C -0.589 176.373 176.870 0.154 0.000 1.005 65 L CA -0.493 54.431 54.840 0.139 0.000 0.819 65 L CB 2.247 44.438 42.059 0.219 0.000 1.311 65 L HN 0.233 nan 8.230 nan 0.000 0.423 66 V N 3.954 123.934 119.914 0.110 0.000 2.398 66 V HA 0.550 4.623 4.120 -0.079 0.000 0.286 66 V C -0.201 175.941 176.094 0.080 0.000 1.026 66 V CA -0.660 61.706 62.300 0.108 0.000 0.868 66 V CB 1.649 33.531 31.823 0.099 0.000 0.982 66 V HN 0.637 nan 8.190 nan 0.000 0.443 67 R N 6.153 126.690 120.500 0.060 0.000 2.343 67 R HA 0.713 5.006 4.340 -0.079 0.000 0.320 67 R C -1.162 175.173 176.300 0.058 0.000 0.956 67 R CA -0.463 55.639 56.100 0.004 0.000 0.836 67 R CB 1.770 31.991 30.300 -0.131 0.000 1.151 67 R HN 0.584 nan 8.270 nan 0.000 0.450 68 I N 0.327 120.940 120.570 0.071 0.000 2.608 68 I HA 0.464 4.586 4.170 -0.079 0.000 0.295 68 I C 0.826 176.999 176.117 0.094 0.000 1.049 68 I CA -0.835 60.532 61.300 0.112 0.000 1.063 68 I CB 2.192 40.272 38.000 0.132 0.000 1.248 68 I HN 0.876 nan 8.210 nan 0.000 0.424 69 G N 3.421 112.291 108.800 0.116 0.000 2.132 69 G HA2 -0.203 3.710 3.960 -0.079 0.000 0.228 69 G HA3 -0.203 3.710 3.960 -0.079 0.000 0.228 69 G C 0.003 174.946 174.900 0.072 0.000 1.000 69 G CA -0.398 44.770 45.100 0.113 0.000 0.693 69 G HN 0.617 nan 8.290 nan 0.000 0.515 70 K N -1.232 119.254 120.400 0.144 0.000 2.126 70 K HA 0.588 4.861 4.320 -0.079 0.000 0.257 70 K C 0.770 177.585 176.600 0.358 0.000 1.007 70 K CA -0.330 56.059 56.287 0.170 0.000 0.928 70 K CB 1.139 33.678 32.500 0.067 0.000 1.013 70 K HN 0.312 nan 8.250 nan 0.000 0.473 71 H N -0.464 118.709 119.070 0.171 0.000 2.067 71 H HA 0.135 4.632 4.556 -0.099 0.000 0.220 71 H C 0.069 175.588 175.328 0.318 0.000 0.883 71 H CA 0.266 56.432 56.048 0.197 0.000 1.042 71 H CB 0.395 30.174 29.762 0.029 0.000 1.305 71 H HN 0.457 nan 8.280 nan 0.000 0.430 72 S N 0.664 116.424 115.700 0.099 0.000 2.564 72 S HA 0.118 4.540 4.470 -0.079 0.000 0.278 72 S C 1.452 175.997 174.600 -0.093 0.000 1.333 72 S CA -0.251 57.947 58.200 -0.004 0.000 1.048 72 S CB 0.810 63.991 63.200 -0.031 0.000 0.900 72 S HN 0.526 nan 8.310 nan 0.000 0.505 73 R N 2.517 122.946 120.500 -0.118 0.000 2.073 73 R HA -0.065 4.228 4.340 -0.079 0.000 0.234 73 R C 1.703 177.795 176.300 -0.347 0.000 1.134 73 R CA 2.144 57.985 56.100 -0.431 0.000 0.952 73 R CB -0.556 29.683 30.300 -0.102 0.000 0.850 73 R HN 0.691 nan 8.270 nan 0.000 0.433 74 T N 0.343 114.795 114.554 -0.171 0.000 3.034 74 T HA 0.168 4.470 4.350 -0.079 0.000 0.248 74 T C -0.043 174.603 174.700 -0.089 0.000 1.040 74 T CA -0.220 61.816 62.100 -0.106 0.000 1.107 74 T CB 0.255 69.096 68.868 -0.045 0.000 0.932 74 T HN 0.080 nan 8.240 nan 0.000 0.474 75 R N 1.137 121.588 120.500 -0.082 0.000 2.641 75 R HA 0.300 4.592 4.340 -0.079 0.000 0.269 75 R C 0.037 176.295 176.300 -0.069 0.000 1.074 75 R CA -0.453 55.615 56.100 -0.054 0.000 1.133 75 R CB -0.035 30.230 30.300 -0.059 0.000 1.029 75 R HN 0.301 nan 8.270 nan 0.000 0.488 76 Y N 1.061 121.283 120.300 -0.131 0.000 2.675 76 Y HA 0.170 4.693 4.550 -0.044 0.000 0.446 76 Y C 1.604 177.436 175.900 -0.113 0.000 1.418 76 Y CA 0.137 58.149 58.100 -0.147 0.000 1.932 76 Y CB 0.440 38.824 38.460 -0.126 0.000 1.777 76 Y HN 0.602 nan 8.280 nan 0.000 0.650 77 R N -1.077 119.016 120.500 -0.678 0.000 3.969 77 R HA 0.262 4.554 4.340 -0.079 0.000 0.120 77 R C 0.245 176.382 176.300 -0.271 0.000 0.681 77 R CA 0.506 56.332 56.100 -0.457 0.000 1.259 77 R CB -0.086 30.150 30.300 -0.108 0.000 1.619 77 R HN 0.736 nan 8.270 nan 0.000 0.452 78 N N -0.002 118.579 118.700 -0.197 0.000 2.234 78 N HA 0.276 4.968 4.740 -0.079 0.000 0.227 78 N C 0.531 175.969 175.510 -0.120 0.000 1.151 78 N CA -0.050 52.932 53.050 -0.113 0.000 0.865 78 N CB 0.915 39.370 38.487 -0.053 0.000 1.066 78 N HN 0.187 nan 8.380 nan 0.000 0.515 79 I N 0.345 120.786 120.570 -0.215 0.000 2.962 79 I HA -0.005 4.117 4.170 -0.079 0.000 0.246 79 I C 0.980 177.002 176.117 -0.159 0.000 1.091 79 I CA 0.151 61.294 61.300 -0.262 0.000 1.469 79 I CB -0.047 37.650 38.000 -0.505 0.000 1.324 79 I HN 0.149 nan 8.210 nan 0.000 0.461 80 E N 2.736 122.805 120.200 -0.218 0.000 2.366 80 E HA 0.441 4.743 4.350 -0.079 0.000 0.266 80 E C -0.380 176.182 176.600 -0.063 0.000 1.051 80 E CA -0.531 55.792 56.400 -0.129 0.000 0.884 80 E CB 0.714 30.300 29.700 -0.189 0.000 1.006 80 E HN 0.145 nan 8.360 nan 0.000 0.417 81 K N 4.032 124.441 120.400 0.014 0.000 2.292 81 K HA 0.449 4.722 4.320 -0.079 0.000 0.257 81 K C -0.646 175.988 176.600 0.057 0.000 0.940 81 K CA -0.681 55.637 56.287 0.051 0.000 0.811 81 K CB 1.013 33.552 32.500 0.066 0.000 1.120 81 K HN 0.574 nan 8.250 nan 0.000 0.428 82 I N 2.441 123.052 120.570 0.068 0.000 2.359 82 I HA 0.429 4.552 4.170 -0.079 0.000 0.294 82 I C -0.037 176.108 176.117 0.047 0.000 0.987 82 I CA -0.768 60.564 61.300 0.054 0.000 1.225 82 I CB 1.963 39.996 38.000 0.056 0.000 1.366 82 I HN 0.774 nan 8.210 nan 0.000 0.466 83 S N 6.206 121.935 115.700 0.048 0.000 2.632 83 S HA 0.709 5.131 4.470 -0.079 0.000 0.289 83 S C -0.559 174.061 174.600 0.033 0.000 1.115 83 S CA -1.043 57.179 58.200 0.035 0.000 0.889 83 S CB 2.401 65.620 63.200 0.032 0.000 1.116 83 S HN 0.447 nan 8.310 nan 0.000 0.486 84 M N 1.383 120.992 119.600 0.016 0.000 2.598 84 M HA 0.512 4.945 4.480 -0.079 0.000 0.317 84 M C -1.188 175.109 176.300 -0.006 0.000 1.201 84 M CA -0.648 54.658 55.300 0.009 0.000 0.971 84 M CB 1.060 33.660 32.600 0.001 0.000 1.657 84 M HN 0.446 nan 8.290 nan 0.000 0.470 85 L N 0.831 122.049 121.223 -0.008 0.000 2.325 85 L HA 0.316 4.609 4.340 -0.079 0.000 0.279 85 L C 1.126 177.968 176.870 -0.046 0.000 1.054 85 L CA -0.318 54.506 54.840 -0.026 0.000 0.804 85 L CB 0.995 43.047 42.059 -0.011 0.000 1.200 85 L HN 0.806 nan 8.230 nan 0.000 0.436 86 E N 1.030 121.187 120.200 -0.072 0.000 2.102 86 E HA -0.002 4.301 4.350 -0.079 0.000 0.190 86 E C -0.055 176.493 176.600 -0.085 0.000 0.971 86 E CA 0.712 57.067 56.400 -0.074 0.000 0.821 86 E CB 0.654 30.297 29.700 -0.096 0.000 0.777 86 E HN 0.399 nan 8.360 nan 0.000 0.460 87 K N -0.067 120.274 120.400 -0.098 0.000 2.598 87 K HA 0.325 4.597 4.320 -0.079 0.000 0.271 87 K C -1.911 174.578 176.600 -0.186 0.000 0.947 87 K CA -0.284 55.886 56.287 -0.195 0.000 0.854 87 K CB 0.972 33.334 32.500 -0.230 0.000 1.401 87 K HN -0.107 nan 8.250 nan 0.000 0.415 88 I N 3.969 124.364 120.570 -0.293 0.000 2.412 88 I HA 0.412 4.534 4.170 -0.079 0.000 0.296 88 I C -0.884 175.029 176.117 -0.339 0.000 0.987 88 I CA -1.007 60.206 61.300 -0.144 0.000 1.180 88 I CB 1.177 39.139 38.000 -0.064 0.000 1.340 88 I HN 0.548 nan 8.210 nan 0.000 0.455 89 Y N 6.071 126.461 120.300 0.150 0.000 2.326 89 Y HA 0.524 5.026 4.550 -0.080 0.000 0.329 89 Y C -0.177 175.931 175.900 0.346 0.000 0.973 89 Y CA -0.530 57.698 58.100 0.214 0.000 1.162 89 Y CB 1.483 40.069 38.460 0.211 0.000 1.147 89 Y HN 0.336 nan 8.280 nan 0.000 0.456 90 I N 2.937 123.734 120.570 0.378 0.000 2.498 90 I HA 0.190 4.313 4.170 -0.079 0.000 0.301 90 I C 0.297 176.520 176.117 0.176 0.000 0.984 90 I CA -0.927 60.518 61.300 0.241 0.000 1.204 90 I CB 0.953 39.033 38.000 0.133 0.000 1.362 90 I HN 0.613 nan 8.210 nan 0.000 0.471 91 H N 7.744 126.604 119.070 -0.350 0.000 3.070 91 H HA 0.020 4.528 4.556 -0.080 0.000 0.313 91 H C -1.680 173.529 175.328 -0.198 0.000 0.997 91 H CA -0.864 54.720 56.048 -0.773 0.000 1.438 91 H CB 1.225 30.454 29.762 -0.888 0.000 1.455 91 H HN 0.329 nan 8.280 nan 0.000 0.575 92 P HA -0.111 nan 4.420 nan 0.000 0.219 92 P C 0.759 178.147 177.300 0.147 0.000 1.146 92 P CA 1.166 64.290 63.100 0.041 0.000 0.808 92 P CB 0.334 32.032 31.700 -0.005 0.000 0.779 93 R N -1.584 119.101 120.500 0.309 0.000 2.507 93 R HA 0.131 4.424 4.340 -0.079 0.000 0.298 93 R C 0.242 176.611 176.300 0.115 0.000 0.999 93 R CA -0.774 55.435 56.100 0.182 0.000 1.082 93 R CB -0.658 29.744 30.300 0.170 0.000 1.246 93 R HN 0.215 nan 8.270 nan 0.000 0.553 94 Y N 2.249 122.571 120.300 0.037 0.000 2.810 94 Y HA -0.076 4.427 4.550 -0.078 0.000 0.332 94 Y C 0.024 175.900 175.900 -0.039 0.000 1.243 94 Y CA -0.380 57.708 58.100 -0.020 0.000 1.537 94 Y CB 0.159 38.664 38.460 0.076 0.000 1.265 94 Y HN -0.112 nan 8.280 nan 0.000 0.572 95 N N 8.394 126.947 118.700 -0.244 0.000 2.801 95 N HA 0.070 4.763 4.740 -0.079 0.000 0.235 95 N C -0.445 174.680 175.510 -0.641 0.000 1.069 95 N CA -0.646 52.110 53.050 -0.490 0.000 0.946 95 N CB -0.185 38.121 38.487 -0.302 0.000 1.212 95 N HN 0.760 nan 8.380 nan 0.000 0.509 96 W N 3.578 124.390 121.300 -0.814 0.000 2.423 96 W HA 0.203 4.816 4.660 -0.079 0.000 0.447 96 W C 0.865 177.197 176.519 -0.313 0.000 0.711 96 W CA -0.561 56.438 57.345 -0.577 0.000 2.283 96 W CB -0.691 28.451 29.460 -0.529 0.000 0.914 96 W HN 0.550 nan 8.180 nan 0.000 0.641 97 E N 3.114 123.111 120.200 -0.338 0.000 2.149 97 E HA -0.349 3.954 4.350 -0.079 0.000 0.215 97 E C 1.086 177.510 176.600 -0.294 0.000 1.055 97 E CA 2.785 59.025 56.400 -0.268 0.000 0.870 97 E CB -0.076 29.477 29.700 -0.245 0.000 0.764 97 E HN 0.443 nan 8.360 nan 0.000 0.463 98 N N -1.177 117.340 118.700 -0.305 0.000 2.142 98 N HA 0.023 4.715 4.740 -0.079 0.000 0.233 98 N C -0.109 175.177 175.510 -0.374 0.000 1.335 98 N CA 0.030 52.839 53.050 -0.402 0.000 0.837 98 N CB 0.414 38.695 38.487 -0.343 0.000 1.238 98 N HN 0.155 nan 8.380 nan 0.000 0.501 99 L N 0.913 122.011 121.223 -0.208 0.000 3.730 99 L HA -0.185 4.107 4.340 -0.079 0.000 0.410 99 L C -0.739 176.192 176.870 0.102 0.000 1.234 99 L CA 0.222 55.077 54.840 0.024 0.000 0.911 99 L CB -1.997 40.037 42.059 -0.041 0.000 1.942 99 L HN 0.409 nan 8.230 nan 0.000 0.860 100 D N 1.131 121.539 120.400 0.013 0.000 2.351 100 D HA 0.439 5.031 4.640 -0.079 0.000 0.251 100 D C 0.784 177.111 176.300 0.044 0.000 1.137 100 D CA 0.223 54.234 54.000 0.017 0.000 0.879 100 D CB 0.381 41.147 40.800 -0.057 0.000 1.181 100 D HN 0.258 nan 8.370 nan 0.000 0.448 101 R N 1.957 122.455 120.500 -0.003 0.000 3.322 101 R HA -0.192 4.100 4.340 -0.079 0.000 0.266 101 R C -0.848 175.439 176.300 -0.022 0.000 1.072 101 R CA 0.373 56.382 56.100 -0.152 0.000 0.715 101 R CB -1.750 28.249 30.300 -0.502 0.000 1.199 101 R HN 0.436 nan 8.270 nan 0.000 0.421 102 D N 1.458 121.909 120.400 0.084 0.000 2.508 102 D HA 0.359 4.951 4.640 -0.079 0.000 0.224 102 D C -0.203 176.075 176.300 -0.037 0.000 1.171 102 D CA 0.128 54.159 54.000 0.052 0.000 1.006 102 D CB 0.169 41.111 40.800 0.237 0.000 1.073 102 D HN 0.393 nan 8.370 nan 0.000 0.513 103 I N 1.099 121.578 120.570 -0.151 0.000 2.827 103 I HA 0.700 4.823 4.170 -0.079 0.000 0.298 103 I C -1.797 174.318 176.117 -0.003 0.000 1.235 103 I CA -0.627 60.659 61.300 -0.023 0.000 1.021 103 I CB 1.808 39.828 38.000 0.032 0.000 1.259 103 I HN 0.286 nan 8.210 nan 0.000 0.427 104 A N 6.742 129.674 122.820 0.187 0.000 2.594 104 A HA 0.807 5.079 4.320 -0.079 0.000 0.295 104 A C -2.118 175.712 177.584 0.409 0.000 1.071 104 A CA -0.530 51.700 52.037 0.321 0.000 0.685 104 A CB 1.637 20.726 19.000 0.148 0.000 1.285 104 A HN 0.610 nan 8.150 nan 0.000 0.405 105 L N 1.151 122.675 121.223 0.502 0.000 2.346 105 L HA 0.712 5.004 4.340 -0.079 0.000 0.274 105 L C -0.471 176.705 176.870 0.510 0.000 1.007 105 L CA -0.331 54.778 54.840 0.449 0.000 0.818 105 L CB 1.978 44.211 42.059 0.290 0.000 1.284 105 L HN 0.750 nan 8.230 nan 0.000 0.424 106 M N 3.529 123.405 119.600 0.460 0.000 2.197 106 M HA 0.370 4.802 4.480 -0.079 0.000 0.301 106 M C -0.833 175.570 176.300 0.172 0.000 0.987 106 M CA -0.606 54.870 55.300 0.292 0.000 0.921 106 M CB 2.163 34.871 32.600 0.179 0.000 1.569 106 M HN 0.399 nan 8.290 nan 0.000 0.431 107 K N 4.550 124.905 120.400 -0.076 0.000 2.213 107 K HA 0.679 4.951 4.320 -0.079 0.000 0.270 107 K C -1.176 175.240 176.600 -0.307 0.000 1.002 107 K CA -0.612 55.298 56.287 -0.628 0.000 0.868 107 K CB 1.092 32.863 32.500 -1.214 0.000 1.093 107 K HN 0.708 nan 8.250 nan 0.000 0.454 108 L N 3.510 124.567 121.223 -0.277 0.000 2.452 108 L HA 0.104 4.396 4.340 -0.079 0.000 0.267 108 L C 1.563 178.348 176.870 -0.142 0.000 1.188 108 L CA -0.744 54.015 54.840 -0.136 0.000 0.821 108 L CB 0.375 42.390 42.059 -0.074 0.000 1.102 108 L HN 0.759 nan 8.230 nan 0.000 0.470 109 K N 1.254 121.605 120.400 -0.083 0.000 2.057 109 K HA -0.036 4.237 4.320 -0.079 0.000 0.207 109 K C 0.127 176.690 176.600 -0.061 0.000 1.049 109 K CA 1.570 57.818 56.287 -0.065 0.000 0.931 109 K CB 0.038 32.516 32.500 -0.038 0.000 0.714 109 K HN 0.518 nan 8.250 nan 0.000 0.440 110 K N 0.142 120.510 120.400 -0.053 0.000 2.464 110 K HA 0.299 4.572 4.320 -0.079 0.000 0.253 110 K C -2.752 173.821 176.600 -0.046 0.000 0.933 110 K CA -2.003 54.257 56.287 -0.047 0.000 0.801 110 K CB 2.241 34.723 32.500 -0.030 0.000 1.271 110 K HN -0.189 nan 8.250 nan 0.000 0.430 111 P HA -0.011 nan 4.420 nan 0.000 0.267 111 P C -0.525 176.742 177.300 -0.056 0.000 1.205 111 P CA -0.386 62.682 63.100 -0.054 0.000 0.765 111 P CB 0.723 32.382 31.700 -0.069 0.000 0.828 112 V N 2.852 122.750 119.914 -0.027 0.000 2.785 112 V HA 0.575 4.647 4.120 -0.079 0.000 0.300 112 V C -0.029 175.972 176.094 -0.155 0.000 1.062 112 V CA -0.549 61.747 62.300 -0.006 0.000 1.029 112 V CB 1.053 32.946 31.823 0.117 0.000 1.024 112 V HN 0.728 nan 8.190 nan 0.000 0.477 113 A N 5.447 128.213 122.820 -0.089 0.000 2.301 113 A HA 0.759 5.031 4.320 -0.079 0.000 0.312 113 A C -0.601 177.010 177.584 0.046 0.000 1.182 113 A CA -0.522 51.409 52.037 -0.176 0.000 0.826 113 A CB 0.347 19.292 19.000 -0.091 0.000 1.134 113 A HN 0.663 nan 8.150 nan 0.000 0.501 114 F N 1.404 121.387 119.950 0.055 0.000 2.444 114 F HA 0.559 5.036 4.527 -0.083 0.000 0.331 114 F C 1.311 177.151 175.800 0.067 0.000 1.167 114 F CA -0.049 57.998 58.000 0.078 0.000 1.262 114 F CB 0.760 39.822 39.000 0.103 0.000 1.196 114 F HN 0.786 nan 8.300 nan 0.000 0.583 115 S N -0.603 115.257 115.700 0.267 0.000 2.724 115 S HA 0.301 4.724 4.470 -0.079 0.000 0.278 115 S C -0.003 174.566 174.600 -0.052 0.000 1.190 115 S CA -0.735 57.519 58.200 0.090 0.000 0.860 115 S CB 1.031 64.308 63.200 0.129 0.000 1.206 115 S HN 0.325 nan 8.310 nan 0.000 0.507 116 D N 0.047 120.259 120.400 -0.313 0.000 2.218 116 D HA 0.043 4.636 4.640 -0.079 0.000 0.204 116 D C 0.741 176.650 176.300 -0.651 0.000 0.976 116 D CA 1.643 55.296 54.000 -0.579 0.000 0.853 116 D CB -0.287 40.004 40.800 -0.849 0.000 0.939 116 D HN 0.606 nan 8.370 nan 0.000 0.481 117 Y N -0.810 119.475 120.300 -0.026 0.000 2.481 117 Y HA 0.380 4.905 4.550 -0.041 0.000 0.247 117 Y C 0.543 176.418 175.900 -0.042 0.000 1.151 117 Y CA -0.261 57.803 58.100 -0.061 0.000 1.238 117 Y CB 0.743 39.175 38.460 -0.047 0.000 1.179 117 Y HN -0.196 nan 8.280 nan 0.000 0.524 118 I N 0.582 121.219 120.570 0.111 0.000 2.476 118 I HA 0.339 4.461 4.170 -0.079 0.000 0.281 118 I C -1.308 174.876 176.117 0.111 0.000 1.040 118 I CA -0.490 60.892 61.300 0.137 0.000 1.094 118 I CB 1.384 39.523 38.000 0.233 0.000 1.219 118 I HN 0.034 nan 8.210 nan 0.000 0.450 119 H N 7.077 126.056 119.070 -0.152 0.000 3.086 119 H HA 0.443 4.951 4.556 -0.081 0.000 0.353 119 H C -2.933 172.298 175.328 -0.162 0.000 1.134 119 H CA -1.102 54.748 56.048 -0.328 0.000 1.248 119 H CB 3.130 32.796 29.762 -0.159 0.000 1.878 119 H HN 0.198 nan 8.280 nan 0.000 0.527 120 P HA 0.115 nan 4.420 nan 0.000 0.277 120 P C -0.575 176.731 177.300 0.011 0.000 1.240 120 P CA -0.352 62.613 63.100 -0.225 0.000 0.798 120 P CB 1.558 33.046 31.700 -0.353 0.000 0.979 121 V N 2.190 122.070 119.914 -0.057 0.000 2.863 121 V HA 0.235 4.308 4.120 -0.079 0.000 0.307 121 V C -0.064 175.856 176.094 -0.290 0.000 1.061 121 V CA -0.433 61.575 62.300 -0.487 0.000 1.024 121 V CB 1.199 32.416 31.823 -1.011 0.000 1.049 121 V HN 0.683 nan 8.190 nan 0.000 0.471 122 C N 5.139 124.219 119.300 -0.367 0.000 2.534 122 C HA 0.479 4.892 4.460 -0.079 0.000 0.385 122 C C 0.155 175.134 174.990 -0.018 0.000 1.264 122 C CA -0.816 58.047 59.018 -0.258 0.000 2.342 122 C CB -0.027 27.314 27.740 -0.666 0.000 2.564 122 C HN 0.702 nan 8.230 nan 0.000 0.603 123 L N 4.375 125.671 121.223 0.121 0.000 2.289 123 L HA 0.384 4.677 4.340 -0.079 0.000 0.285 123 L C -1.972 175.096 176.870 0.330 0.000 1.049 123 L CA -1.433 53.532 54.840 0.209 0.000 0.804 123 L CB 1.016 43.157 42.059 0.136 0.000 1.195 123 L HN 0.430 nan 8.230 nan 0.000 0.428 124 P HA 0.097 nan 4.420 nan 0.000 0.271 124 P C -1.401 175.931 177.300 0.052 0.000 1.218 124 P CA -0.362 62.765 63.100 0.046 0.000 0.780 124 P CB 0.575 32.269 31.700 -0.010 0.000 0.901 125 D N -0.440 119.850 120.400 -0.183 0.000 2.385 125 D HA 0.303 4.895 4.640 -0.079 0.000 0.254 125 D C 1.344 177.275 176.300 -0.616 0.000 1.053 125 D CA -0.960 52.942 54.000 -0.163 0.000 0.992 125 D CB 1.000 41.753 40.800 -0.079 0.000 1.145 125 D HN 0.145 nan 8.370 nan 0.000 0.523 126 R N -0.404 119.763 120.500 -0.555 0.000 2.140 126 R HA -0.239 4.054 4.340 -0.079 0.000 0.250 126 R C 1.241 177.214 176.300 -0.544 0.000 1.150 126 R CA 1.877 57.527 56.100 -0.750 0.000 0.966 126 R CB -0.052 30.178 30.300 -0.117 0.000 0.869 126 R HN 0.537 nan 8.270 nan 0.000 0.445 127 E N -0.408 119.583 120.200 -0.348 0.000 2.076 127 E HA -0.017 4.286 4.350 -0.079 0.000 0.190 127 E C 0.524 176.948 176.600 -0.294 0.000 0.979 127 E CA 0.814 57.063 56.400 -0.250 0.000 0.807 127 E CB -0.508 29.088 29.700 -0.172 0.000 0.761 127 E HN 0.106 nan 8.360 nan 0.000 0.454 128 T N 2.381 116.706 114.554 -0.382 0.000 2.784 128 T HA 0.209 4.512 4.350 -0.079 0.000 0.291 128 T C 1.107 175.567 174.700 -0.401 0.000 0.942 128 T CA 0.399 62.230 62.100 -0.448 0.000 1.161 128 T CB 0.058 68.485 68.868 -0.734 0.000 0.885 128 T HN 0.201 nan 8.240 nan 0.000 0.534 129 L N 1.848 123.016 121.223 -0.091 0.000 2.143 129 L HA -0.143 4.149 4.340 -0.079 0.000 0.481 129 L C 0.707 177.525 176.870 -0.088 0.000 0.721 129 L CA 0.399 55.253 54.840 0.023 0.000 3.051 129 L CB -0.924 41.117 42.059 -0.030 0.000 0.790 129 L HN 0.514 nan 8.230 nan 0.000 0.723 130 L N 2.854 123.948 121.223 -0.215 0.000 2.376 130 L HA 0.132 4.424 4.340 -0.079 0.000 0.250 130 L C 0.231 176.890 176.870 -0.353 0.000 1.335 130 L CA 0.755 55.403 54.840 -0.320 0.000 1.214 130 L CB 0.014 41.873 42.059 -0.333 0.000 1.395 130 L HN 0.237 nan 8.230 nan 0.000 0.424 131 Q N 1.495 121.015 119.800 -0.467 0.000 2.323 131 Q HA 0.489 4.782 4.340 -0.079 0.000 0.271 131 Q C -0.290 175.441 176.000 -0.448 0.000 1.048 131 Q CA -0.764 54.667 55.803 -0.620 0.000 0.792 131 Q CB 2.738 30.767 28.738 -1.182 0.000 1.280 131 Q HN 0.559 nan 8.270 nan 0.000 0.441 132 A N 1.038 123.682 122.820 -0.292 0.000 2.546 132 A HA 0.405 4.677 4.320 -0.079 0.000 0.243 132 A C 1.204 178.742 177.584 -0.076 0.000 1.063 132 A CA 1.327 53.267 52.037 -0.162 0.000 0.757 132 A CB -0.540 18.381 19.000 -0.133 0.000 0.991 132 A HN 1.071 nan 8.150 nan 0.000 0.503 133 G N 0.902 109.703 108.800 0.002 0.000 2.284 133 G HA2 -0.226 3.686 3.960 -0.079 0.000 0.230 133 G HA3 -0.226 3.686 3.960 -0.079 0.000 0.230 133 G C 0.100 175.137 174.900 0.228 0.000 1.021 133 G CA 0.298 45.459 45.100 0.102 0.000 0.619 133 G HN 0.778 nan 8.290 nan 0.000 0.510 134 Y N 2.283 122.550 120.300 -0.055 0.000 2.359 134 Y HA 0.547 5.049 4.550 -0.079 0.000 0.330 134 Y C 1.168 177.053 175.900 -0.025 0.000 1.143 134 Y CA -0.572 57.499 58.100 -0.048 0.000 1.318 134 Y CB 0.709 39.126 38.460 -0.072 0.000 1.234 134 Y HN 0.119 nan 8.280 nan 0.000 0.522 135 K N 1.887 122.332 120.400 0.075 0.000 2.143 135 K HA 0.636 4.909 4.320 -0.079 0.000 0.272 135 K C 0.292 176.896 176.600 0.007 0.000 1.001 135 K CA -0.521 55.790 56.287 0.041 0.000 0.915 135 K CB 1.313 33.817 32.500 0.007 0.000 1.047 135 K HN 0.863 nan 8.250 nan 0.000 0.458 136 G N 1.113 109.856 108.800 -0.095 0.000 2.685 136 G HA2 0.545 4.458 3.960 -0.079 0.000 0.298 136 G HA3 0.545 4.458 3.960 -0.079 0.000 0.298 136 G C -1.404 173.140 174.900 -0.594 0.000 1.277 136 G CA -0.660 44.066 45.100 -0.623 0.000 0.986 136 G HN 0.529 nan 8.290 nan 0.000 0.487 137 R N -0.508 119.601 120.500 -0.653 0.000 2.621 137 R HA 0.648 4.940 4.340 -0.079 0.000 0.292 137 R C -1.494 174.617 176.300 -0.315 0.000 0.969 137 R CA -0.441 55.482 56.100 -0.295 0.000 0.887 137 R CB 2.105 32.361 30.300 -0.073 0.000 1.180 137 R HN 0.356 nan 8.270 nan 0.000 0.450 138 V N 2.512 122.360 119.914 -0.110 0.000 2.769 138 V HA 0.610 4.683 4.120 -0.079 0.000 0.312 138 V C -0.282 175.815 176.094 0.005 0.000 1.061 138 V CA -0.717 61.600 62.300 0.030 0.000 0.931 138 V CB 1.959 33.901 31.823 0.197 0.000 1.010 138 V HN 1.012 nan 8.190 nan 0.000 0.433 139 T N -0.240 114.315 114.554 0.001 0.000 2.903 139 T HA 0.958 5.260 4.350 -0.079 0.000 0.299 139 T C -0.266 174.359 174.700 -0.124 0.000 1.093 139 T CA -0.257 61.780 62.100 -0.105 0.000 1.002 139 T CB 2.085 70.844 68.868 -0.180 0.000 1.127 139 T HN 1.657 nan 8.240 nan 0.000 0.488 140 G N -0.259 108.382 108.800 -0.265 0.000 2.316 140 G HA2 0.378 4.290 3.960 -0.079 0.000 0.296 140 G HA3 0.378 4.290 3.960 -0.079 0.000 0.296 140 G C -1.240 173.505 174.900 -0.259 0.000 1.399 140 G CA -0.835 44.136 45.100 -0.216 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.565 141 W N 1.135 122.458 121.300 0.039 0.000 3.102 141 W HA 0.381 4.993 4.660 -0.081 0.000 0.401 141 W C 1.143 177.685 176.519 0.038 0.000 1.070 141 W CA -0.118 57.241 57.345 0.024 0.000 1.921 141 W CB 0.778 30.252 29.460 0.024 0.000 1.118 141 W HN 0.828 nan 8.180 nan 0.000 0.647 142 G N 1.460 110.391 108.800 0.218 0.000 2.683 142 G HA2 -0.027 3.885 3.960 -0.079 0.000 0.260 142 G HA3 -0.027 3.885 3.960 -0.079 0.000 0.260 142 G C 0.296 175.268 174.900 0.119 0.000 1.238 142 G CA -0.448 44.747 45.100 0.158 0.000 0.934 142 G HN -0.087 nan 8.290 nan 0.000 0.534 143 N N -0.753 118.006 118.700 0.098 0.000 2.353 143 N HA -0.024 4.669 4.740 -0.079 0.000 0.248 143 N C 1.339 176.889 175.510 0.067 0.000 1.240 143 N CA -0.021 53.075 53.050 0.077 0.000 0.862 143 N CB 0.962 39.488 38.487 0.066 0.000 1.086 143 N HN 0.344 nan 8.380 nan 0.000 0.453 144 L N 0.688 121.946 121.223 0.057 0.000 2.492 144 L HA 0.112 4.404 4.340 -0.079 0.000 0.223 144 L C 0.658 177.554 176.870 0.043 0.000 1.132 144 L CA 0.908 55.776 54.840 0.048 0.000 0.850 144 L CB -0.030 42.054 42.059 0.042 0.000 0.966 144 L HN 0.342 nan 8.230 nan 0.000 0.454 145 K N -0.789 119.637 120.400 0.043 0.000 2.527 145 K HA 0.122 4.395 4.320 -0.079 0.000 0.260 145 K C 0.234 176.857 176.600 0.039 0.000 0.937 145 K CA -0.462 55.847 56.287 0.037 0.000 0.826 145 K CB 2.736 35.254 32.500 0.031 0.000 1.359 145 K HN -0.215 nan 8.250 nan 0.000 0.434 146 E N 1.099 121.320 120.200 0.035 0.000 2.049 146 E HA -0.182 4.120 4.350 -0.079 0.000 0.198 146 E C 0.674 177.294 176.600 0.033 0.000 1.007 146 E CA 1.987 58.408 56.400 0.035 0.000 0.809 146 E CB -0.040 29.678 29.700 0.030 0.000 0.749 146 E HN 0.738 nan 8.360 nan 0.000 0.450 151 Q N 1.532 121.362 119.800 0.050 0.000 2.342 151 Q HA 0.576 4.869 4.340 -0.079 0.000 0.267 151 Q C -2.725 173.314 176.000 0.066 0.000 1.038 151 Q CA -1.997 53.847 55.803 0.068 0.000 0.832 151 Q CB 2.817 31.597 28.738 0.071 0.000 1.323 151 Q HN 0.233 nan 8.270 nan 0.000 0.448 152 P HA 0.014 nan 4.420 nan 0.000 0.274 152 P C 0.040 177.388 177.300 0.081 0.000 1.256 152 P CA -0.288 62.857 63.100 0.075 0.000 0.795 152 P CB 1.071 32.825 31.700 0.090 0.000 1.038 153 S N -0.658 115.073 115.700 0.051 0.000 2.470 153 S HA 0.128 4.551 4.470 -0.079 0.000 0.222 153 S C 0.593 175.211 174.600 0.031 0.000 1.024 153 S CA 0.211 58.431 58.200 0.034 0.000 0.931 153 S CB -0.034 63.175 63.200 0.015 0.000 0.791 153 S HN 0.257 nan 8.310 nan 0.000 0.513 154 V N 1.484 121.405 119.914 0.011 0.000 3.040 154 V HA 0.494 4.566 4.120 -0.079 0.000 0.312 154 V C -0.595 175.452 176.094 -0.077 0.000 1.115 154 V CA -1.143 61.088 62.300 -0.116 0.000 0.998 154 V CB 1.849 33.517 31.823 -0.259 0.000 1.042 154 V HN 0.443 nan 8.190 nan 0.000 0.433 155 L N 3.713 124.783 121.223 -0.254 0.000 2.615 155 L HA 0.096 4.388 4.340 -0.079 0.000 0.284 155 L C 0.108 176.768 176.870 -0.350 0.000 1.237 155 L CA 1.131 55.593 54.840 -0.631 0.000 0.905 155 L CB 0.143 41.785 42.059 -0.695 0.000 1.149 155 L HN 0.620 nan 8.230 nan 0.000 0.499 156 Q N 3.870 123.479 119.800 -0.318 0.000 2.248 156 Q HA 0.617 4.910 4.340 -0.079 0.000 0.263 156 Q C -1.031 174.881 176.000 -0.147 0.000 1.007 156 Q CA -0.600 55.110 55.803 -0.156 0.000 0.877 156 Q CB 2.349 31.039 28.738 -0.080 0.000 1.315 156 Q HN 0.573 nan 8.270 nan 0.000 0.454 157 V N 0.507 120.372 119.914 -0.083 0.000 2.962 157 V HA 0.784 4.857 4.120 -0.079 0.000 0.313 157 V C -1.529 174.558 176.094 -0.012 0.000 1.099 157 V CA -0.704 61.557 62.300 -0.064 0.000 0.971 157 V CB 2.405 34.182 31.823 -0.076 0.000 1.028 157 V HN 0.524 nan 8.190 nan 0.000 0.430 158 V N 5.176 125.097 119.914 0.012 0.000 2.851 158 V HA 0.629 4.702 4.120 -0.079 0.000 0.307 158 V C -1.212 174.911 176.094 0.049 0.000 1.129 158 V CA -0.717 61.617 62.300 0.056 0.000 0.932 158 V CB 2.589 34.467 31.823 0.091 0.000 1.024 158 V HN 1.008 nan 8.190 nan 0.000 0.426 159 N N 5.978 124.722 118.700 0.074 0.000 2.455 159 N HA 0.724 5.417 4.740 -0.079 0.000 0.280 159 N C -1.071 174.482 175.510 0.071 0.000 1.055 159 N CA -0.121 52.959 53.050 0.050 0.000 0.961 159 N CB 1.704 40.236 38.487 0.075 0.000 1.121 159 N HN 0.604 nan 8.380 nan 0.000 0.476 160 L N 2.310 123.535 121.223 0.004 0.000 2.434 160 L HA 0.543 4.835 4.340 -0.079 0.000 0.260 160 L C -2.510 174.299 176.870 -0.103 0.000 0.983 160 L CA -1.946 52.819 54.840 -0.126 0.000 0.820 160 L CB 3.165 45.254 42.059 0.049 0.000 1.361 160 L HN 0.251 nan 8.230 nan 0.000 0.410 161 P HA 0.322 nan 4.420 nan 0.000 0.282 161 P C -0.658 176.606 177.300 -0.059 0.000 1.249 161 P CA -0.277 62.745 63.100 -0.130 0.000 0.806 161 P CB 1.045 32.621 31.700 -0.206 0.000 0.984 162 I N 1.927 122.488 120.570 -0.015 0.000 2.529 162 I HA 0.116 4.239 4.170 -0.079 0.000 0.284 162 I C 0.390 176.432 176.117 -0.125 0.000 1.082 162 I CA -0.374 60.871 61.300 -0.092 0.000 1.406 162 I CB 0.776 38.674 38.000 -0.169 0.000 1.405 162 I HN 0.005 nan 8.210 nan 0.000 0.548 163 V N 5.664 125.472 119.914 -0.177 0.000 2.532 163 V HA 0.178 4.251 4.120 -0.079 0.000 0.295 163 V C -0.158 175.813 176.094 -0.206 0.000 1.041 163 V CA -0.925 61.232 62.300 -0.238 0.000 0.926 163 V CB 1.602 33.147 31.823 -0.463 0.000 0.992 163 V HN 0.642 nan 8.190 nan 0.000 0.457 164 E N 3.221 123.320 120.200 -0.169 0.000 2.502 164 E HA 0.050 4.352 4.350 -0.079 0.000 0.261 164 E C 1.124 177.657 176.600 -0.110 0.000 0.974 164 E CA 0.140 56.468 56.400 -0.120 0.000 0.936 164 E CB 0.165 29.810 29.700 -0.091 0.000 0.926 164 E HN 0.386 nan 8.360 nan 0.000 0.459 165 R N 3.538 124.002 120.500 -0.060 0.000 2.113 165 R HA -0.171 4.122 4.340 -0.079 0.000 0.244 165 R C -0.822 175.478 176.300 -0.000 0.000 1.142 165 R CA 1.808 57.901 56.100 -0.011 0.000 0.953 165 R CB -1.560 28.755 30.300 0.026 0.000 0.860 165 R HN 0.515 nan 8.270 nan 0.000 0.438 166 P HA -0.114 nan 4.420 nan 0.000 0.214 166 P C 1.711 179.013 177.300 0.005 0.000 1.163 166 P CA 1.168 64.272 63.100 0.007 0.000 0.883 166 P CB -0.220 31.480 31.700 -0.001 0.000 0.788 167 V N 0.028 119.916 119.914 -0.043 0.000 2.324 167 V HA -0.321 3.751 4.120 -0.079 0.000 0.250 167 V C 2.783 178.824 176.094 -0.089 0.000 1.060 167 V CA 2.215 64.469 62.300 -0.077 0.000 1.042 167 V CB -1.773 29.956 31.823 -0.158 0.000 0.650 167 V HN 0.182 nan 8.190 nan 0.000 0.450 168 c N -0.265 118.256 118.600 -0.132 0.000 2.413 168 c HA -0.211 4.311 4.570 -0.079 0.000 0.278 168 c C 2.795 177.037 174.090 0.254 0.000 1.224 168 c CA 1.349 57.672 56.329 -0.011 0.000 1.732 168 c CB -1.012 41.487 42.510 -0.019 0.000 2.050 168 c HN 0.514 nan 8.230 nan 0.000 0.463 169 K N 0.801 121.314 120.400 0.189 0.000 2.044 169 K HA -0.155 4.118 4.320 -0.079 0.000 0.210 169 K C 1.326 178.020 176.600 0.156 0.000 1.049 169 K CA 1.837 58.231 56.287 0.178 0.000 0.927 169 K CB -0.292 32.274 32.500 0.111 0.000 0.713 169 K HN 0.438 nan 8.250 nan 0.000 0.443 170 D N -0.841 119.636 120.400 0.128 0.000 2.363 170 D HA -0.029 4.563 4.640 -0.079 0.000 0.226 170 D C 1.088 177.481 176.300 0.155 0.000 1.020 170 D CA 0.627 54.697 54.000 0.117 0.000 0.892 170 D CB 0.181 41.034 40.800 0.089 0.000 0.900 170 D HN 0.221 nan 8.370 nan 0.000 0.531 171 S N -1.831 114.005 115.700 0.226 0.000 2.556 171 S HA 0.113 4.535 4.470 -0.079 0.000 0.216 171 S C 0.850 175.591 174.600 0.234 0.000 0.970 171 S CA -0.260 58.102 58.200 0.270 0.000 0.912 171 S CB 0.717 64.198 63.200 0.468 0.000 0.790 171 S HN 0.043 nan 8.310 nan 0.000 0.504 172 T N -0.018 114.662 114.554 0.210 0.000 2.816 172 T HA 0.488 4.791 4.350 -0.079 0.000 0.299 172 T C -0.069 174.691 174.700 0.100 0.000 1.230 172 T CA -0.762 61.439 62.100 0.169 0.000 1.007 172 T CB 1.640 70.649 68.868 0.235 0.000 1.289 172 T HN 0.096 nan 8.240 nan 0.000 0.508 173 R N 0.726 121.259 120.500 0.054 0.000 2.254 173 R HA 0.346 4.639 4.340 -0.079 0.000 0.195 173 R C 0.678 176.958 176.300 -0.034 0.000 0.957 173 R CA 0.167 56.273 56.100 0.010 0.000 1.024 173 R CB 0.131 30.427 30.300 -0.008 0.000 0.952 173 R HN 0.518 nan 8.270 nan 0.000 0.484 174 I N 2.331 122.860 120.570 -0.068 0.000 2.588 174 I HA 0.005 4.127 4.170 -0.079 0.000 0.283 174 I C 0.694 176.746 176.117 -0.108 0.000 1.119 174 I CA -0.073 61.117 61.300 -0.182 0.000 1.419 174 I CB 0.577 38.306 38.000 -0.452 0.000 1.394 174 I HN 0.052 nan 8.210 nan 0.000 0.562 175 R N 6.542 126.968 120.500 -0.123 0.000 2.288 175 R HA 0.223 4.516 4.340 -0.079 0.000 0.330 175 R C -0.590 175.686 176.300 -0.040 0.000 1.069 175 R CA -0.640 55.424 56.100 -0.060 0.000 0.941 175 R CB 0.334 30.593 30.300 -0.070 0.000 0.998 175 R HN 0.395 nan 8.270 nan 0.000 0.452 176 I N 4.603 125.201 120.570 0.046 0.000 2.588 176 I HA 0.037 4.160 4.170 -0.079 0.000 0.283 176 I C 1.109 177.294 176.117 0.112 0.000 1.119 176 I CA 0.299 61.688 61.300 0.148 0.000 1.419 176 I CB 0.809 38.955 38.000 0.244 0.000 1.394 176 I HN 0.756 nan 8.210 nan 0.000 0.562 177 T N 0.924 115.554 114.554 0.127 0.000 2.927 177 T HA 0.368 4.670 4.350 -0.079 0.000 0.286 177 T C 0.598 175.362 174.700 0.108 0.000 1.040 177 T CA -0.688 61.461 62.100 0.081 0.000 1.010 177 T CB 1.683 70.576 68.868 0.042 0.000 1.177 177 T HN 0.428 nan 8.240 nan 0.000 0.546 178 D N 0.451 120.887 120.400 0.059 0.000 2.378 178 D HA -0.001 4.591 4.640 -0.079 0.000 0.222 178 D C 0.931 177.254 176.300 0.038 0.000 0.980 178 D CA 0.529 54.555 54.000 0.044 0.000 0.907 178 D CB -0.130 40.662 40.800 -0.013 0.000 0.899 178 D HN 0.451 nan 8.370 nan 0.000 0.527 179 N N -0.013 118.727 118.700 0.066 0.000 2.362 179 N HA 0.084 4.777 4.740 -0.079 0.000 0.204 179 N C 0.089 175.736 175.510 0.228 0.000 1.166 179 N CA 0.248 53.355 53.050 0.095 0.000 0.831 179 N CB 0.444 38.946 38.487 0.025 0.000 1.008 179 N HN 0.282 nan 8.380 nan 0.000 0.472 180 M N 0.015 119.788 119.600 0.287 0.000 2.531 180 M HA 0.455 4.887 4.480 -0.079 0.000 0.286 180 M C -1.304 175.207 176.300 0.352 0.000 1.232 180 M CA -1.026 54.452 55.300 0.297 0.000 0.877 180 M CB 2.617 35.440 32.600 0.372 0.000 1.726 180 M HN -0.052 nan 8.290 nan 0.000 0.463 181 F N -0.017 120.009 119.950 0.127 0.000 2.643 181 F HA 0.909 5.388 4.527 -0.080 0.000 0.314 181 F C -0.990 174.649 175.800 -0.268 0.000 1.096 181 F CA -1.422 56.542 58.000 -0.059 0.000 0.953 181 F CB 0.916 39.823 39.000 -0.156 0.000 1.345 181 F HN 0.829 nan 8.300 nan 0.000 0.468 182 c N 1.860 120.271 118.600 -0.314 0.000 2.614 182 c HA 1.020 5.543 4.570 -0.079 0.000 0.320 182 c C -0.544 173.392 174.090 -0.256 0.000 1.200 182 c CA -0.032 55.882 56.329 -0.692 0.000 1.700 182 c CB 0.658 42.306 42.510 -1.436 0.000 2.275 182 c HN 1.523 nan 8.230 nan 0.000 0.492 183 A N 1.980 124.717 122.820 -0.137 0.000 2.486 183 A HA 0.745 5.018 4.320 -0.079 0.000 0.300 183 A C -1.507 176.151 177.584 0.124 0.000 1.048 183 A CA -0.450 51.570 52.037 -0.028 0.000 0.696 183 A CB 0.686 19.633 19.000 -0.088 0.000 1.278 183 A HN 0.900 nan 8.150 nan 0.000 0.405 184 Y N 1.009 121.425 120.300 0.193 0.000 2.301 184 Y HA 0.277 4.779 4.550 -0.080 0.000 0.328 184 Y C 1.501 177.526 175.900 0.209 0.000 1.242 184 Y CA 0.223 58.422 58.100 0.165 0.000 1.323 184 Y CB 1.149 39.667 38.460 0.096 0.000 1.266 184 Y HN 0.759 nan 8.280 nan 0.000 0.527 185 K N 1.122 121.742 120.400 0.365 0.000 2.459 185 K HA 0.000 4.273 4.320 -0.079 0.000 0.193 185 K C -0.159 176.548 176.600 0.177 0.000 1.030 185 K CA 0.189 56.644 56.287 0.281 0.000 1.026 185 K CB -0.053 32.583 32.500 0.226 0.000 0.809 185 K HN 0.601 nan 8.250 nan 0.000 0.504 186 K N 0.982 121.190 120.400 -0.321 0.000 4.127 186 K HA -0.264 4.008 4.320 -0.079 0.000 0.554 186 K C -0.218 176.157 176.600 -0.375 0.000 2.533 186 K CA 1.065 57.032 56.287 -0.533 0.000 1.971 186 K CB -0.103 31.768 32.500 -1.048 0.000 1.601 186 K HN 0.160 nan 8.250 nan 0.000 0.443 187 R N 0.073 120.478 120.500 -0.158 0.000 3.029 187 R HA 0.794 5.087 4.340 -0.079 0.000 0.239 187 R C -0.129 176.287 176.300 0.194 0.000 1.351 187 R CA -0.633 55.511 56.100 0.072 0.000 1.052 187 R CB 2.099 32.416 30.300 0.028 0.000 1.354 187 R HN 0.885 nan 8.270 nan 0.000 0.499 188 G N 0.768 109.673 108.800 0.175 0.000 2.402 188 G HA2 0.183 4.095 3.960 -0.079 0.000 0.666 188 G HA3 0.183 4.095 3.960 -0.079 0.000 0.666 188 G C -1.905 173.092 174.900 0.162 0.000 1.402 188 G CA -0.595 44.605 45.100 0.165 0.000 0.920 188 G HN 0.594 nan 8.290 nan 0.000 0.651 189 D N -0.881 119.600 120.400 0.134 0.000 2.755 189 D HA 0.724 5.317 4.640 -0.079 0.000 0.277 189 D C 0.271 176.646 176.300 0.126 0.000 1.261 189 D CA 0.679 54.759 54.000 0.132 0.000 0.759 189 D CB 1.386 42.238 40.800 0.087 0.000 1.279 189 D HN 1.340 nan 8.370 nan 0.000 0.420 190 A N 0.132 123.033 122.820 0.136 0.000 2.313 190 A HA 0.695 4.968 4.320 -0.079 0.000 0.261 190 A C 0.077 177.711 177.584 0.083 0.000 1.090 190 A CA -0.096 52.013 52.037 0.120 0.000 0.807 190 A CB 0.600 19.672 19.000 0.119 0.000 1.055 190 A HN 0.680 nan 8.150 nan 0.000 0.492 191 c N -0.539 118.112 118.600 0.084 0.000 3.316 191 c HA 0.560 5.083 4.570 -0.079 0.000 0.360 191 c C -0.178 173.966 174.090 0.090 0.000 1.560 191 c CA -0.503 55.871 56.329 0.076 0.000 1.229 191 c CB 0.893 43.445 42.510 0.070 0.000 1.823 191 c HN 1.067 nan 8.230 nan 0.000 0.440 192 E N 0.286 120.537 120.200 0.085 0.000 2.465 192 E HA 0.384 4.686 4.350 -0.079 0.000 0.260 192 E C 0.957 177.623 176.600 0.110 0.000 0.980 192 E CA 1.415 57.872 56.400 0.095 0.000 0.927 192 E CB 0.116 29.862 29.700 0.078 0.000 0.934 192 E HN 1.519 nan 8.360 nan 0.000 0.459 193 G N 4.324 113.201 108.800 0.128 0.000 2.218 193 G HA2 -0.210 3.702 3.960 -0.079 0.000 0.216 193 G HA3 -0.210 3.702 3.960 -0.079 0.000 0.216 193 G C 0.569 175.575 174.900 0.177 0.000 0.994 193 G CA 0.245 45.434 45.100 0.147 0.000 0.637 193 G HN 0.655 nan 8.290 nan 0.000 0.505 194 D N 0.838 121.332 120.400 0.157 0.000 2.355 194 D HA 0.218 4.810 4.640 -0.079 0.000 0.206 194 D C 1.441 177.836 176.300 0.159 0.000 1.010 194 D CA 0.709 54.803 54.000 0.157 0.000 0.875 194 D CB 0.122 41.000 40.800 0.130 0.000 0.966 194 D HN 0.347 nan 8.370 nan 0.000 0.512 195 S N -0.329 115.469 115.700 0.165 0.000 2.553 195 S HA 0.250 4.672 4.470 -0.079 0.000 0.293 195 S C 1.590 176.252 174.600 0.102 0.000 1.296 195 S CA 0.974 59.275 58.200 0.169 0.000 1.046 195 S CB 0.666 64.035 63.200 0.281 0.000 0.810 195 S HN 0.484 nan 8.310 nan 0.000 0.505 196 G N 1.631 110.475 108.800 0.074 0.000 2.205 196 G HA2 -0.205 3.708 3.960 -0.079 0.000 0.261 196 G HA3 -0.205 3.708 3.960 -0.079 0.000 0.261 196 G C 0.435 175.423 174.900 0.146 0.000 0.980 196 G CA 0.118 45.258 45.100 0.066 0.000 0.632 196 G HN 1.149 nan 8.290 nan 0.000 0.533 197 G N 0.369 109.274 108.800 0.174 0.000 2.616 197 G HA2 0.614 4.527 3.960 -0.079 0.000 0.268 197 G HA3 0.614 4.527 3.960 -0.079 0.000 0.268 197 G C -2.302 172.739 174.900 0.236 0.000 1.213 197 G CA -0.419 44.798 45.100 0.196 0.000 0.926 197 G HN 0.308 nan 8.290 nan 0.000 0.523 198 P HA 0.302 nan 4.420 nan 0.000 0.294 198 P C -1.379 176.081 177.300 0.268 0.000 1.294 198 P CA -0.564 62.684 63.100 0.247 0.000 0.827 198 P CB 1.486 33.312 31.700 0.209 0.000 0.992 199 F N 5.075 125.115 119.950 0.149 0.000 2.385 199 F HA 0.439 4.919 4.527 -0.078 0.000 0.360 199 F C -0.510 175.343 175.800 0.089 0.000 1.122 199 F CA -0.512 57.528 58.000 0.067 0.000 1.090 199 F CB 0.759 39.695 39.000 -0.106 0.000 1.150 199 F HN 0.181 nan 8.300 nan 0.000 0.472 200 V N 4.317 124.073 119.914 -0.263 0.000 3.001 200 V HA 0.717 4.790 4.120 -0.079 0.000 0.314 200 V C -0.825 175.258 176.094 -0.019 0.000 1.099 200 V CA -1.041 61.258 62.300 -0.002 0.000 0.989 200 V CB 2.140 34.001 31.823 0.064 0.000 1.040 200 V HN 0.845 nan 8.190 nan 0.000 0.434 201 M N 2.132 121.820 119.600 0.146 0.000 2.518 201 M HA 0.542 4.974 4.480 -0.079 0.000 0.300 201 M C -0.861 175.417 176.300 -0.037 0.000 1.175 201 M CA -0.554 54.786 55.300 0.067 0.000 0.890 201 M CB 2.766 35.387 32.600 0.035 0.000 1.710 201 M HN 0.781 nan 8.290 nan 0.000 0.453 202 K N 1.226 121.370 120.400 -0.426 0.000 2.253 202 K HA 0.357 4.630 4.320 -0.079 0.000 0.277 202 K C 0.200 176.577 176.600 -0.371 0.000 1.053 202 K CA -0.137 55.651 56.287 -0.831 0.000 0.892 202 K CB 1.445 33.046 32.500 -1.499 0.000 1.102 202 K HN 0.750 nan 8.250 nan 0.000 0.469 203 S N 3.668 119.266 115.700 -0.170 0.000 2.118 203 S HA -0.181 4.241 4.470 -0.079 0.000 0.160 203 S C 0.990 175.501 174.600 -0.148 0.000 1.407 203 S CA 1.340 59.487 58.200 -0.089 0.000 2.425 203 S CB -0.340 62.907 63.200 0.079 0.000 0.270 203 S HN 1.038 nan 8.310 nan 0.000 0.349 204 N N 1.356 120.050 118.700 -0.009 0.000 2.178 204 N HA -0.442 4.250 4.740 -0.079 0.000 0.229 204 N C 0.272 175.771 175.510 -0.018 0.000 1.390 204 N CA 1.475 54.528 53.050 0.004 0.000 0.820 204 N CB -2.019 36.495 38.487 0.044 0.000 1.303 204 N HN 0.932 nan 8.380 nan 0.000 0.628 205 N N -0.463 118.203 118.700 -0.055 0.000 2.716 205 N HA -0.271 4.422 4.740 -0.079 0.000 0.250 205 N C -1.021 174.393 175.510 -0.160 0.000 1.033 205 N CA 0.509 53.481 53.050 -0.130 0.000 0.727 205 N CB -0.674 37.752 38.487 -0.103 0.000 0.950 205 N HN 0.508 nan 8.380 nan 0.000 0.541 206 R N -0.189 120.217 120.500 -0.155 0.000 2.598 206 R HA 0.348 4.641 4.340 -0.079 0.000 0.279 206 R C -0.703 175.375 176.300 -0.371 0.000 0.984 206 R CA -0.519 55.459 56.100 -0.203 0.000 0.999 206 R CB 0.650 30.780 30.300 -0.283 0.000 1.114 206 R HN 0.181 nan 8.270 nan 0.000 0.493 207 W N 1.508 122.609 121.300 -0.331 0.000 2.365 207 W HA 0.295 4.911 4.660 -0.073 0.000 0.316 207 W C -0.487 175.619 176.519 -0.689 0.000 1.164 207 W CA -0.017 57.100 57.345 -0.380 0.000 1.204 207 W CB 0.559 29.777 29.460 -0.404 0.000 1.213 207 W HN 0.379 nan 8.180 nan 0.000 0.539 208 Y N 1.087 121.364 120.300 -0.039 0.000 2.446 208 Y HA 0.232 4.735 4.550 -0.078 0.000 0.345 208 Y C 0.048 175.907 175.900 -0.068 0.000 0.984 208 Y CA -1.431 56.618 58.100 -0.084 0.000 1.058 208 Y CB 1.970 40.395 38.460 -0.058 0.000 1.220 208 Y HN 0.316 nan 8.280 nan 0.000 0.455 209 Q N 3.296 123.143 119.800 0.079 0.000 2.349 209 Q HA 0.234 4.527 4.340 -0.079 0.000 0.254 209 Q C -0.096 176.030 176.000 0.210 0.000 0.980 209 Q CA -0.409 55.450 55.803 0.094 0.000 0.924 209 Q CB 0.641 29.398 28.738 0.031 0.000 1.209 209 Q HN 0.736 nan 8.270 nan 0.000 0.445 210 M N 1.994 121.760 119.600 0.277 0.000 2.501 210 M HA 0.312 4.745 4.480 -0.079 0.000 0.261 210 M C 0.679 177.202 176.300 0.372 0.000 1.129 210 M CA 0.472 55.922 55.300 0.249 0.000 1.126 210 M CB 0.196 32.884 32.600 0.146 0.000 1.359 210 M HN 0.571 nan 8.290 nan 0.000 0.471 211 G N 0.400 109.491 108.800 0.484 0.000 2.695 211 G HA2 0.721 4.634 3.960 -0.079 0.000 0.290 211 G HA3 0.721 4.634 3.960 -0.079 0.000 0.290 211 G C -1.542 173.587 174.900 0.382 0.000 1.410 211 G CA -0.640 44.713 45.100 0.422 0.000 0.844 211 G HN 0.117 nan 8.290 nan 0.000 0.478 212 I N 0.461 121.224 120.570 0.322 0.000 2.509 212 I HA 0.290 4.412 4.170 -0.079 0.000 0.293 212 I C 0.083 176.378 176.117 0.297 0.000 1.020 212 I CA -1.131 60.346 61.300 0.295 0.000 1.088 212 I CB 2.356 40.480 38.000 0.207 0.000 1.267 212 I HN 0.136 nan 8.210 nan 0.000 0.430 213 V N 4.914 124.991 119.914 0.272 0.000 2.475 213 V HA -0.053 4.019 4.120 -0.079 0.000 0.292 213 V C 0.935 177.044 176.094 0.024 0.000 1.003 213 V CA 0.789 63.100 62.300 0.017 0.000 1.120 213 V CB 0.639 32.535 31.823 0.120 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.467 121.068 115.700 -0.165 0.000 2.811 214 S HA 0.291 4.713 4.470 -0.079 0.000 0.237 214 S C 0.053 174.785 174.600 0.220 0.000 1.038 214 S CA -0.029 58.260 58.200 0.148 0.000 0.881 214 S CB 0.491 63.806 63.200 0.191 0.000 0.815 214 S HN 0.878 nan 8.310 nan 0.000 0.582 215 W N -0.310 120.941 121.300 -0.083 0.000 3.005 215 W HA 0.615 5.227 4.660 -0.080 0.000 0.343 215 W C -0.594 175.920 176.519 -0.008 0.000 1.243 215 W CA -0.592 56.703 57.345 -0.083 0.000 1.186 215 W CB 0.349 29.727 29.460 -0.136 0.000 1.453 215 W HN 0.418 nan 8.180 nan 0.000 0.575 216 G N 0.504 109.459 108.800 0.258 0.000 2.550 216 G HA2 0.533 4.446 3.960 -0.079 0.000 0.293 216 G HA3 0.533 4.446 3.960 -0.079 0.000 0.293 216 G C -2.065 172.973 174.900 0.229 0.000 1.402 216 G CA -0.826 44.354 45.100 0.134 0.000 0.784 216 G HN 0.531 nan 8.290 nan 0.000 0.482 220 c N 1.018 119.638 118.600 0.034 0.000 3.158 220 c HA 0.776 5.298 4.570 -0.079 0.000 0.228 220 c C -0.043 174.063 174.090 0.025 0.000 2.110 220 c CA -0.659 55.691 56.329 0.035 0.000 1.407 220 c CB -1.279 41.258 42.510 0.044 0.000 2.635 220 c HN 0.614 nan 8.230 nan 0.000 0.509 221 R N 0.284 120.769 120.500 -0.025 0.000 3.681 221 R HA 0.102 4.394 4.340 -0.079 0.000 0.252 221 R C -2.201 174.056 176.300 -0.072 0.000 1.000 221 R CA -0.494 55.586 56.100 -0.034 0.000 1.056 221 R CB 0.453 30.737 30.300 -0.026 0.000 1.243 221 R HN 0.189 nan 8.270 nan 0.000 0.549 222 D N 0.396 120.767 120.400 -0.048 0.000 2.443 222 D HA 0.266 4.858 4.640 -0.079 0.000 0.239 222 D C 1.402 177.648 176.300 -0.090 0.000 1.136 222 D CA 2.000 55.965 54.000 -0.059 0.000 0.879 222 D CB 0.442 41.231 40.800 -0.017 0.000 1.195 222 D HN 0.735 nan 8.370 nan 0.000 0.443 223 G N 1.055 109.775 108.800 -0.134 0.000 2.187 223 G HA2 -0.283 3.629 3.960 -0.079 0.000 0.261 223 G HA3 -0.283 3.629 3.960 -0.079 0.000 0.261 223 G C 0.226 174.966 174.900 -0.267 0.000 1.000 223 G CA 0.443 45.469 45.100 -0.123 0.000 0.718 223 G HN 0.385 nan 8.290 nan 0.000 0.519 224 K N -1.046 119.083 120.400 -0.451 0.000 2.350 224 K HA 0.751 5.023 4.320 -0.079 0.000 0.241 224 K C -0.849 175.236 176.600 -0.859 0.000 0.994 224 K CA -0.717 55.342 56.287 -0.381 0.000 0.839 224 K CB 1.738 34.175 32.500 -0.104 0.000 1.244 224 K HN 0.150 nan 8.250 nan 0.000 0.443 225 Y N -1.443 118.881 120.300 0.040 0.000 2.581 225 Y HA 0.460 4.962 4.550 -0.080 0.000 0.345 225 Y C 0.699 176.513 175.900 -0.143 0.000 1.036 225 Y CA -1.065 56.984 58.100 -0.084 0.000 1.042 225 Y CB 1.983 40.295 38.460 -0.247 0.000 1.289 225 Y HN 0.696 nan 8.280 nan 0.000 0.471 226 G N 0.888 109.662 108.800 -0.043 0.000 2.420 226 G HA2 0.525 4.438 3.960 -0.079 0.000 0.284 226 G HA3 0.525 4.438 3.960 -0.079 0.000 0.284 226 G C -1.549 173.006 174.900 -0.575 0.000 1.177 226 G CA -0.241 44.730 45.100 -0.215 0.000 0.841 226 G HN 0.321 nan 8.290 nan 0.000 0.527 227 F N -0.096 119.306 119.950 -0.913 0.000 2.458 227 F HA 0.612 5.091 4.527 -0.080 0.000 0.330 227 F C -0.400 174.716 175.800 -1.140 0.000 1.082 227 F CA -0.360 57.028 58.000 -1.020 0.000 0.995 227 F CB 2.164 40.106 39.000 -1.764 0.000 1.170 227 F HN 0.324 nan 8.300 nan 0.000 0.478 228 Y N -0.296 119.653 120.300 -0.585 0.000 2.524 228 Y HA 0.379 4.880 4.550 -0.081 0.000 0.347 228 Y C 0.003 175.654 175.900 -0.415 0.000 1.005 228 Y CA -1.289 56.468 58.100 -0.570 0.000 1.025 228 Y CB 1.926 39.656 38.460 -1.217 0.000 1.275 228 Y HN 0.437 nan 8.280 nan 0.000 0.460 229 T N 2.127 116.692 114.554 0.018 0.000 2.916 229 T HA -0.037 4.265 4.350 -0.079 0.000 0.303 229 T C -0.323 174.497 174.700 0.200 0.000 1.025 229 T CA -0.077 62.099 62.100 0.126 0.000 1.142 229 T CB 0.028 68.989 68.868 0.156 0.000 0.947 229 T HN 0.462 nan 8.240 nan 0.000 0.544 230 H N 3.553 122.744 119.070 0.200 0.000 2.911 230 H HA 0.231 4.739 4.556 -0.079 0.000 0.273 230 H C 0.856 176.338 175.328 0.255 0.000 1.157 230 H CA -0.557 55.703 56.048 0.355 0.000 1.402 230 H CB 0.201 30.153 29.762 0.316 0.000 1.463 230 H HN 0.389 nan 8.280 nan 0.000 0.475 231 V N 6.015 126.175 119.914 0.409 0.000 2.295 231 V HA -0.270 3.803 4.120 -0.079 0.000 0.246 231 V C 2.191 178.498 176.094 0.356 0.000 1.049 231 V CA 1.832 64.333 62.300 0.336 0.000 1.024 231 V CB -0.872 31.122 31.823 0.286 0.000 0.648 231 V HN 0.624 nan 8.190 nan 0.000 0.447 232 F N 1.374 121.517 119.950 0.322 0.000 2.161 232 F HA -0.189 4.290 4.527 -0.080 0.000 0.300 232 F C 2.549 178.471 175.800 0.203 0.000 1.089 232 F CA 1.681 59.827 58.000 0.243 0.000 1.282 232 F CB -0.335 38.786 39.000 0.201 0.000 1.010 232 F HN -0.002 nan 8.300 nan 0.000 0.485 233 R N 0.017 120.481 120.500 -0.061 0.000 2.152 233 R HA -0.098 4.195 4.340 -0.079 0.000 0.232 233 R C 1.700 177.915 176.300 -0.142 0.000 1.117 233 R CA 1.448 57.397 56.100 -0.250 0.000 0.981 233 R CB -0.477 29.671 30.300 -0.253 0.000 0.870 233 R HN 0.368 nan 8.270 nan 0.000 0.451 234 L N 0.313 121.541 121.223 0.008 0.000 2.667 234 L HA 0.114 4.406 4.340 -0.079 0.000 0.232 234 L C 1.943 178.923 176.870 0.183 0.000 1.138 234 L CA -0.191 54.730 54.840 0.135 0.000 0.921 234 L CB 0.059 42.228 42.059 0.183 0.000 1.180 234 L HN -0.155 nan 8.230 nan 0.000 0.487 235 K N 1.502 121.909 120.400 0.012 0.000 2.113 235 K HA -0.185 4.087 4.320 -0.079 0.000 0.208 235 K C 1.809 178.407 176.600 -0.004 0.000 1.047 235 K CA 1.608 57.893 56.287 -0.004 0.000 0.928 235 K CB 0.134 32.544 32.500 -0.150 0.000 0.716 235 K HN 0.131 nan 8.250 nan 0.000 0.446 236 K N -1.017 119.373 120.400 -0.016 0.000 2.057 236 K HA -0.133 4.140 4.320 -0.079 0.000 0.206 236 K C 1.810 178.433 176.600 0.039 0.000 1.050 236 K CA 1.441 57.729 56.287 0.001 0.000 0.935 236 K CB -0.570 31.927 32.500 -0.006 0.000 0.715 236 K HN 0.274 nan 8.250 nan 0.000 0.439 237 W N 1.349 122.633 121.300 -0.028 0.000 2.358 237 W HA -0.113 4.499 4.660 -0.080 0.000 0.303 237 W C 1.380 177.863 176.519 -0.060 0.000 1.208 237 W CA 1.343 58.666 57.345 -0.036 0.000 1.274 237 W CB -0.244 29.222 29.460 0.010 0.000 1.138 237 W HN -0.041 nan 8.180 nan 0.000 0.515 238 I N 0.552 120.979 120.570 -0.238 0.000 2.127 238 I HA -0.390 3.732 4.170 -0.079 0.000 0.241 238 I C 2.617 178.435 176.117 -0.498 0.000 1.075 238 I CA 2.059 63.071 61.300 -0.480 0.000 1.334 238 I CB -0.937 36.987 38.000 -0.127 0.000 1.040 238 I HN 0.048 nan 8.210 nan 0.000 0.405 239 Q N 0.980 120.605 119.800 -0.291 0.000 2.045 239 Q HA -0.299 3.994 4.340 -0.079 0.000 0.206 239 Q C 2.131 177.958 176.000 -0.289 0.000 0.991 239 Q CA 2.358 58.020 55.803 -0.236 0.000 0.851 239 Q CB -0.150 28.512 28.738 -0.128 0.000 0.911 239 Q HN 0.289 nan 8.270 nan 0.000 0.418 240 K N -0.418 119.813 120.400 -0.281 0.000 1.988 240 K HA -0.229 4.043 4.320 -0.079 0.000 0.221 240 K C 1.931 178.316 176.600 -0.357 0.000 1.053 240 K CA 2.146 58.270 56.287 -0.272 0.000 0.959 240 K CB -0.716 31.654 32.500 -0.217 0.000 0.728 240 K HN 0.263 nan 8.250 nan 0.000 0.447 241 V N 0.078 119.665 119.914 -0.545 0.000 2.469 241 V HA -0.188 3.885 4.120 -0.079 0.000 0.251 241 V C 1.961 177.786 176.094 -0.449 0.000 1.064 241 V CA 1.963 63.980 62.300 -0.471 0.000 1.066 241 V CB -0.421 30.958 31.823 -0.740 0.000 0.667 241 V HN 0.421 nan 8.190 nan 0.000 0.461 242 I N 1.749 121.957 120.570 -0.603 0.000 2.406 242 I HA -0.103 4.020 4.170 -0.079 0.000 0.249 242 I C 2.378 178.373 176.117 -0.204 0.000 1.122 242 I CA 1.808 62.778 61.300 -0.549 0.000 1.431 242 I CB -0.424 37.128 38.000 -0.746 0.000 1.087 242 I HN 0.584 nan 8.210 nan 0.000 0.424 243 D N 0.950 121.219 120.400 -0.220 0.000 2.097 243 D HA -0.232 4.361 4.640 -0.079 0.000 0.197 243 D C 2.117 178.317 176.300 -0.168 0.000 0.984 243 D CA 1.928 55.837 54.000 -0.151 0.000 0.826 243 D CB -0.255 40.459 40.800 -0.143 0.000 0.973 243 D HN 0.300 nan 8.370 nan 0.000 0.460 244 Q N -0.722 118.913 119.800 -0.276 0.000 2.187 244 Q HA 0.167 4.459 4.340 -0.079 0.000 0.199 244 Q C 1.763 177.440 176.000 -0.538 0.000 0.957 244 Q CA 1.166 56.682 55.803 -0.478 0.000 0.857 244 Q CB -0.889 27.387 28.738 -0.769 0.000 0.929 244 Q HN 0.525 nan 8.270 nan 0.000 0.453 245 F N -1.651 118.285 119.950 -0.023 0.000 2.706 245 F HA 0.552 5.031 4.527 -0.079 0.000 0.313 245 F C 1.333 177.266 175.800 0.222 0.000 1.096 245 F CA -0.012 58.045 58.000 0.095 0.000 1.219 245 F CB 1.659 40.682 39.000 0.038 0.000 1.051 245 F HN 0.435 nan 8.300 nan 0.000 0.568 246 G N -1.185 107.853 108.800 0.397 0.000 3.078 246 G HA2 0.274 4.187 3.960 -0.079 0.000 0.131 246 G HA3 0.274 4.187 3.960 -0.079 0.000 0.131 246 G C -0.410 174.692 174.900 0.337 0.000 1.219 246 G CA 0.037 45.392 45.100 0.424 0.000 1.319 246 G HN -0.085 nan 8.290 nan 0.000 0.653 247 E N 0.000 120.515 120.200 0.525 0.000 2.725 247 E HA 0.000 4.302 4.350 -0.079 0.000 0.291 247 E CA 0.000 56.618 56.400 0.364 0.000 0.976 247 E CB 0.000 29.873 29.700 0.289 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440