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 5gds_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 ETWXGQPSVL 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 0.000 176.139 176.117 0.036 0.000 1.063 16 I CA 0.000 61.322 61.300 0.037 0.000 1.566 16 I CB 0.000 38.007 38.000 0.012 0.000 1.214 17 V N 5.912 125.860 119.914 0.056 0.000 2.370 17 V HA 0.481 4.543 4.120 -0.097 0.000 0.283 17 V C 0.701 176.833 176.094 0.063 0.000 1.023 17 V CA -0.309 62.027 62.300 0.059 0.000 0.857 17 V CB 1.264 33.130 31.823 0.071 0.000 0.985 17 V HN 0.856 nan 8.190 nan 0.000 0.443 18 E N 1.757 121.987 120.200 0.050 0.000 2.694 18 E HA -0.167 4.125 4.350 -0.097 0.000 0.272 18 E C 0.566 177.194 176.600 0.048 0.000 1.040 18 E CA 0.954 57.383 56.400 0.048 0.000 0.809 18 E CB -1.240 28.494 29.700 0.056 0.000 1.389 18 E HN 0.973 nan 8.360 nan 0.000 0.413 19 G N -0.556 108.264 108.800 0.034 0.000 2.736 19 G HA2 0.701 4.603 3.960 -0.097 0.000 0.229 19 G HA3 0.701 4.603 3.960 -0.097 0.000 0.229 19 G C -0.201 174.704 174.900 0.008 0.000 1.380 19 G CA 0.275 45.390 45.100 0.024 0.000 1.040 19 G HN 0.122 nan 8.290 nan 0.000 0.568 20 S N -1.035 114.661 115.700 -0.006 0.000 2.638 20 S HA 0.457 4.869 4.470 -0.097 0.000 0.274 20 S C -1.793 172.793 174.600 -0.024 0.000 1.157 20 S CA -0.759 57.436 58.200 -0.008 0.000 0.826 20 S CB 1.841 65.040 63.200 -0.001 0.000 1.139 20 S HN 0.476 nan 8.310 nan 0.000 0.474 21 D N 1.816 122.208 120.400 -0.013 0.000 2.424 21 D HA 0.489 5.072 4.640 -0.097 0.000 0.244 21 D C 0.345 176.645 176.300 -0.000 0.000 1.134 21 D CA 0.197 54.190 54.000 -0.011 0.000 0.881 21 D CB 0.663 41.476 40.800 0.022 0.000 1.191 21 D HN 0.680 nan 8.370 nan 0.000 0.445 22 A N 2.779 125.597 122.820 -0.002 0.000 2.346 22 A HA 0.228 4.490 4.320 -0.097 0.000 0.252 22 A C 0.451 178.067 177.584 0.054 0.000 1.089 22 A CA -0.343 51.692 52.037 -0.003 0.000 0.797 22 A CB 0.297 19.284 19.000 -0.023 0.000 1.047 22 A HN 0.557 nan 8.150 nan 0.000 0.494 23 E N 0.245 120.429 120.200 -0.028 0.000 2.318 23 E HA 0.324 4.616 4.350 -0.097 0.000 0.265 23 E C -0.327 176.189 176.600 -0.140 0.000 1.069 23 E CA -0.746 55.613 56.400 -0.067 0.000 0.893 23 E CB 0.721 30.378 29.700 -0.071 0.000 1.076 23 E HN 0.447 nan 8.360 nan 0.000 0.414 24 I N 1.694 122.130 120.570 -0.225 0.000 2.752 24 I HA -0.044 4.069 4.170 -0.097 0.000 0.287 24 I C 1.554 177.595 176.117 -0.126 0.000 1.188 24 I CA 1.071 62.206 61.300 -0.274 0.000 1.427 24 I CB -0.181 37.690 38.000 -0.215 0.000 1.365 24 I HN 0.951 nan 8.210 nan 0.000 0.585 25 G N 5.309 114.069 108.800 -0.068 0.000 2.166 25 G HA2 -0.356 3.546 3.960 -0.097 0.000 0.260 25 G HA3 -0.356 3.546 3.960 -0.097 0.000 0.260 25 G C 1.040 175.789 174.900 -0.251 0.000 0.986 25 G CA 0.764 45.799 45.100 -0.108 0.000 0.683 25 G HN 0.669 nan 8.290 nan 0.000 0.527 26 M N 0.002 119.446 119.600 -0.259 0.000 2.296 26 M HA 0.116 4.538 4.480 -0.097 0.000 0.265 26 M C 0.572 176.509 176.300 -0.605 0.000 1.064 26 M CA 1.908 57.004 55.300 -0.340 0.000 1.109 26 M CB 0.184 32.642 32.600 -0.236 0.000 1.396 26 M HN 0.216 nan 8.290 nan 0.000 0.430 27 S N 0.890 116.167 115.700 -0.704 0.000 2.293 27 S HA 0.301 4.713 4.470 -0.097 0.000 0.154 27 S C -2.133 171.813 174.600 -1.089 0.000 1.602 27 S CA -0.995 56.477 58.200 -1.214 0.000 1.260 27 S CB 1.052 63.760 63.200 -0.820 0.000 1.270 27 S HN 0.256 nan 8.310 nan 0.000 0.416 28 P HA 0.020 nan 4.420 nan 0.000 0.237 28 P C 0.501 177.588 177.300 -0.355 0.000 1.178 28 P CA 0.431 63.211 63.100 -0.534 0.000 0.766 28 P CB -0.291 31.190 31.700 -0.364 0.000 0.876 29 W N -1.208 120.069 121.300 -0.040 0.000 3.211 29 W HA 0.420 5.028 4.660 -0.087 0.000 0.292 29 W C 0.540 177.073 176.519 0.023 0.000 1.268 29 W CA -0.598 56.734 57.345 -0.022 0.000 1.702 29 W CB -1.382 28.054 29.460 -0.040 0.000 1.092 29 W HN -0.183 nan 8.180 nan 0.000 0.643 30 Q N 2.351 122.126 119.800 -0.041 0.000 2.274 30 Q HA 0.264 4.546 4.340 -0.097 0.000 0.280 30 Q C -0.668 175.454 176.000 0.204 0.000 1.047 30 Q CA 0.369 56.218 55.803 0.077 0.000 0.907 30 Q CB 0.748 29.412 28.738 -0.123 0.000 1.171 30 Q HN 0.133 nan 8.270 nan 0.000 0.381 31 V N 5.417 125.497 119.914 0.275 0.000 2.864 31 V HA 0.481 4.543 4.120 -0.097 0.000 0.314 31 V C -0.369 175.941 176.094 0.361 0.000 1.073 31 V CA -0.952 61.516 62.300 0.281 0.000 0.956 31 V CB 1.998 33.954 31.823 0.220 0.000 1.023 31 V HN 0.933 nan 8.190 nan 0.000 0.435 32 M N 4.533 124.281 119.600 0.246 0.000 2.167 32 M HA 0.525 4.947 4.480 -0.097 0.000 0.333 32 M C -1.642 174.747 176.300 0.149 0.000 1.030 32 M CA -0.528 54.869 55.300 0.162 0.000 0.963 32 M CB 1.014 33.488 32.600 -0.210 0.000 1.589 32 M HN 0.515 nan 8.290 nan 0.000 0.431 33 L N 5.694 127.019 121.223 0.171 0.000 2.281 33 L HA 0.381 4.663 4.340 -0.097 0.000 0.285 33 L C -1.185 175.793 176.870 0.180 0.000 1.074 33 L CA -0.093 54.836 54.840 0.148 0.000 0.817 33 L CB 0.623 42.744 42.059 0.104 0.000 1.168 33 L HN 0.701 nan 8.230 nan 0.000 0.434 34 F N 4.357 124.301 119.950 -0.010 0.000 2.493 34 F HA 0.443 4.924 4.527 -0.077 0.000 0.329 34 F C 0.546 176.333 175.800 -0.022 0.000 1.126 34 F CA -0.635 57.347 58.000 -0.031 0.000 0.937 34 F CB 1.304 40.271 39.000 -0.055 0.000 1.146 34 F HN 0.415 nan 8.300 nan 0.000 0.442 35 R N 1.467 121.593 120.500 -0.624 0.000 2.896 35 R HA 0.332 4.615 4.340 -0.097 0.000 0.258 35 R C -0.283 175.785 176.300 -0.386 0.000 1.240 35 R CA 0.178 56.020 56.100 -0.429 0.000 1.109 35 R CB 0.465 30.541 30.300 -0.374 0.000 1.081 35 R HN 0.741 nan 8.270 nan 0.000 0.562 36 S N 1.916 117.569 115.700 -0.077 0.000 2.439 36 S HA 0.297 4.709 4.470 -0.097 0.000 0.282 36 S C -2.057 172.501 174.600 -0.070 0.000 1.170 36 S CA -1.398 56.763 58.200 -0.064 0.000 1.054 36 S CB 0.884 64.064 63.200 -0.034 0.000 0.956 36 S HN 0.416 nan 8.310 nan 0.000 0.490 37 P HA 0.118 nan 4.420 nan 0.000 0.269 37 P C -0.679 176.531 177.300 -0.150 0.000 1.209 37 P CA -0.319 62.732 63.100 -0.082 0.000 0.776 37 P CB 0.331 31.990 31.700 -0.069 0.000 0.876 38 Q N 1.944 121.675 119.800 -0.115 0.000 2.286 38 Q HA 0.147 4.429 4.340 -0.097 0.000 0.265 38 Q C 0.267 176.027 176.000 -0.401 0.000 1.080 38 Q CA 0.397 56.078 55.803 -0.202 0.000 0.906 38 Q CB 0.200 29.021 28.738 0.139 0.000 1.227 38 Q HN 0.574 nan 8.270 nan 0.000 0.409 39 E N 1.183 120.831 120.200 -0.921 0.000 2.407 39 E HA 0.343 4.635 4.350 -0.097 0.000 0.279 39 E C -1.421 174.738 176.600 -0.736 0.000 1.012 39 E CA -1.081 54.937 56.400 -0.637 0.000 0.800 39 E CB 0.785 30.341 29.700 -0.240 0.000 1.276 39 E HN 0.273 nan 8.360 nan 0.000 0.452 40 L N 2.646 123.736 121.223 -0.221 0.000 2.500 40 L HA 0.114 4.396 4.340 -0.097 0.000 0.272 40 L C -0.390 176.453 176.870 -0.044 0.000 1.149 40 L CA -0.003 54.826 54.840 -0.019 0.000 0.897 40 L CB 0.555 42.649 42.059 0.059 0.000 1.178 40 L HN 0.824 nan 8.230 nan 0.000 0.473 41 L N 4.808 126.017 121.223 -0.024 0.000 2.269 41 L HA 0.302 4.584 4.340 -0.097 0.000 0.200 41 L C 0.444 177.351 176.870 0.062 0.000 1.069 41 L CA 0.835 55.675 54.840 -0.002 0.000 0.804 41 L CB 0.045 42.092 42.059 -0.021 0.000 0.987 41 L HN 0.787 nan 8.230 nan 0.000 0.468 42 c N -3.115 115.545 118.600 0.099 0.000 3.259 42 c HA 0.612 5.124 4.570 -0.097 0.000 0.344 42 c C 0.429 174.629 174.090 0.184 0.000 1.401 42 c CA -0.934 55.470 56.329 0.126 0.000 1.219 42 c CB 0.836 43.386 42.510 0.066 0.000 1.521 42 c HN 0.469 nan 8.230 nan 0.000 0.455 43 G N 0.231 109.151 108.800 0.200 0.000 2.557 43 G HA2 0.842 4.744 3.960 -0.097 0.000 0.292 43 G HA3 0.842 4.744 3.960 -0.097 0.000 0.292 43 G C -0.522 174.496 174.900 0.196 0.000 1.237 43 G CA 0.504 45.751 45.100 0.244 0.000 0.978 43 G HN 1.795 nan 8.290 nan 0.000 0.498 44 A N -1.170 121.780 122.820 0.217 0.000 2.515 44 A HA 0.783 5.046 4.320 -0.097 0.000 0.292 44 A C -0.450 177.269 177.584 0.225 0.000 1.065 44 A CA 0.189 52.345 52.037 0.199 0.000 0.641 44 A CB 0.851 19.960 19.000 0.182 0.000 1.306 44 A HN 2.166 nan 8.150 nan 0.000 0.441 45 S N -0.532 115.300 115.700 0.220 0.000 2.549 45 S HA 0.685 5.098 4.470 -0.097 0.000 0.280 45 S C -1.260 173.474 174.600 0.223 0.000 1.109 45 S CA -0.565 57.782 58.200 0.243 0.000 0.905 45 S CB 1.465 64.803 63.200 0.229 0.000 1.081 45 S HN 1.945 nan 8.310 nan 0.000 0.477 46 L N 3.499 124.865 121.223 0.239 0.000 2.260 46 L HA 0.578 4.860 4.340 -0.097 0.000 0.289 46 L C 0.368 177.328 176.870 0.149 0.000 1.057 46 L CA -0.378 54.579 54.840 0.195 0.000 0.811 46 L CB 0.459 42.619 42.059 0.168 0.000 1.184 46 L HN 0.861 nan 8.230 nan 0.000 0.429 47 I N 1.400 122.062 120.570 0.154 0.000 4.139 47 I HA 0.440 4.552 4.170 -0.097 0.000 0.335 47 I C 0.403 176.587 176.117 0.111 0.000 1.327 47 I CA 0.210 61.569 61.300 0.100 0.000 1.112 47 I CB 0.089 38.149 38.000 0.099 0.000 1.058 47 I HN 0.583 nan 8.210 nan 0.000 0.396 48 S N 0.440 116.254 115.700 0.191 0.000 2.661 48 S HA 0.150 4.562 4.470 -0.097 0.000 0.268 48 S C 0.131 174.941 174.600 0.349 0.000 1.162 48 S CA -0.036 58.318 58.200 0.257 0.000 0.817 48 S CB 0.843 64.233 63.200 0.318 0.000 1.141 48 S HN 0.313 nan 8.310 nan 0.000 0.477 49 D N 0.236 120.893 120.400 0.427 0.000 2.309 49 D HA -0.070 4.512 4.640 -0.097 0.000 0.212 49 D C 1.065 177.468 176.300 0.171 0.000 0.968 49 D CA 0.670 54.878 54.000 0.347 0.000 0.882 49 D CB -0.077 40.770 40.800 0.077 0.000 0.918 49 D HN 0.411 nan 8.370 nan 0.000 0.503 50 R N -1.467 119.112 120.500 0.131 0.000 2.541 50 R HA 0.152 4.434 4.340 -0.097 0.000 0.332 50 R C -0.856 175.289 176.300 -0.259 0.000 0.951 50 R CA -0.223 55.828 56.100 -0.082 0.000 1.136 50 R CB 0.483 30.678 30.300 -0.175 0.000 1.449 50 R HN 0.079 nan 8.270 nan 0.000 0.531 51 W N 0.258 121.618 121.300 0.101 0.000 2.739 51 W HA 0.481 5.083 4.660 -0.096 0.000 0.331 51 W C -0.366 176.215 176.519 0.103 0.000 1.049 51 W CA -0.671 56.729 57.345 0.092 0.000 1.234 51 W CB 1.751 31.249 29.460 0.064 0.000 1.404 51 W HN -0.402 nan 8.180 nan 0.000 0.477 52 V N 4.640 124.779 119.914 0.375 0.000 2.581 52 V HA 0.492 4.555 4.120 -0.097 0.000 0.303 52 V C -0.857 175.415 176.094 0.297 0.000 1.041 52 V CA -1.065 61.404 62.300 0.282 0.000 0.907 52 V CB 1.636 33.582 31.823 0.206 0.000 0.994 52 V HN 0.358 nan 8.190 nan 0.000 0.442 53 L N 4.039 125.409 121.223 0.245 0.000 2.329 53 L HA 0.900 5.183 4.340 -0.097 0.000 0.279 53 L C -0.173 176.818 176.870 0.201 0.000 1.014 53 L CA 0.799 55.778 54.840 0.232 0.000 0.814 53 L CB 1.994 44.176 42.059 0.206 0.000 1.257 53 L HN 0.842 nan 8.230 nan 0.000 0.424 54 T N 2.586 117.249 114.554 0.182 0.000 2.665 54 T HA 0.786 5.078 4.350 -0.097 0.000 0.303 54 T C -1.514 173.232 174.700 0.076 0.000 1.334 54 T CA -0.032 62.142 62.100 0.123 0.000 1.011 54 T CB 1.167 70.092 68.868 0.094 0.000 1.573 54 T HN 0.868 nan 8.240 nan 0.000 0.492 55 A N 0.760 123.567 122.820 -0.021 0.000 2.328 55 A HA 0.710 4.972 4.320 -0.097 0.000 0.284 55 A C 1.487 178.936 177.584 -0.225 0.000 1.160 55 A CA 0.295 52.265 52.037 -0.111 0.000 0.818 55 A CB 0.293 19.151 19.000 -0.238 0.000 1.087 55 A HN 1.190 nan 8.150 nan 0.000 0.504 56 A N 1.631 124.289 122.820 -0.269 0.000 1.940 56 A HA -0.208 4.054 4.320 -0.097 0.000 0.219 56 A C 1.809 179.181 177.584 -0.353 0.000 1.176 56 A CA 1.915 53.681 52.037 -0.451 0.000 0.631 56 A CB -1.063 17.340 19.000 -0.995 0.000 0.814 56 A HN 1.118 nan 8.150 nan 0.000 0.446 57 H N -1.937 117.023 119.070 -0.183 0.000 2.545 57 H HA -0.067 4.431 4.556 -0.096 0.000 0.282 57 H C 1.746 177.102 175.328 0.047 0.000 1.020 57 H CA 1.283 57.366 56.048 0.058 0.000 1.243 57 H CB -0.708 29.168 29.762 0.190 0.000 1.377 57 H HN 0.429 nan 8.280 nan 0.000 0.581 58 c N 1.014 119.400 118.600 -0.358 0.000 2.448 58 c HA 0.183 4.695 4.570 -0.097 0.000 0.280 58 c C 1.438 175.493 174.090 -0.057 0.000 1.398 58 c CA -0.080 56.141 56.329 -0.181 0.000 1.774 58 c CB -0.759 41.641 42.510 -0.184 0.000 1.888 58 c HN 0.341 nan 8.230 nan 0.000 0.519 59 L N -1.079 120.109 121.223 -0.059 0.000 2.298 59 L HA 0.450 4.732 4.340 -0.097 0.000 0.268 59 L C 0.352 177.214 176.870 -0.013 0.000 1.010 59 L CA -0.124 54.699 54.840 -0.027 0.000 0.812 59 L CB 0.718 42.762 42.059 -0.025 0.000 1.331 59 L HN -0.196 nan 8.230 nan 0.000 0.450 60 T N -1.146 113.388 114.554 -0.033 0.000 2.936 60 T HA 0.159 4.451 4.350 -0.097 0.000 0.282 60 T C 0.693 175.372 174.700 -0.035 0.000 1.003 60 T CA -0.422 61.656 62.100 -0.037 0.000 1.005 60 T CB 1.617 70.463 68.868 -0.037 0.000 1.097 60 T HN 0.593 nan 8.240 nan 0.000 0.532 61 E N 1.455 121.629 120.200 -0.044 0.000 2.068 61 E HA -0.191 4.101 4.350 -0.097 0.000 0.207 61 E C 1.708 178.292 176.600 -0.027 0.000 1.032 61 E CA 1.715 58.090 56.400 -0.040 0.000 0.839 61 E CB -0.103 29.563 29.700 -0.057 0.000 0.758 61 E HN 0.386 nan 8.360 nan 0.000 0.457 62 N N 0.783 119.466 118.700 -0.029 0.000 2.573 62 N HA -0.093 4.589 4.740 -0.097 0.000 0.187 62 N C 0.385 175.883 175.510 -0.019 0.000 1.107 62 N CA 0.676 53.713 53.050 -0.022 0.000 0.918 62 N CB 0.028 38.501 38.487 -0.023 0.000 0.966 62 N HN 0.212 nan 8.380 nan 0.000 0.448 63 D N -0.098 120.289 120.400 -0.022 0.000 2.333 63 D HA 0.113 4.695 4.640 -0.097 0.000 0.208 63 D C 0.423 176.710 176.300 -0.021 0.000 0.984 63 D CA 0.345 54.330 54.000 -0.025 0.000 0.873 63 D CB 0.747 41.528 40.800 -0.032 0.000 0.935 63 D HN 0.239 nan 8.370 nan 0.000 0.521 64 L N -0.119 121.101 121.223 -0.006 0.000 2.301 64 L HA 0.535 4.817 4.340 -0.097 0.000 0.264 64 L C -0.827 176.070 176.870 0.045 0.000 1.016 64 L CA -1.052 53.796 54.840 0.015 0.000 0.821 64 L CB 1.774 43.844 42.059 0.018 0.000 1.346 64 L HN -0.314 nan 8.230 nan 0.000 0.429 65 L N 0.867 122.146 121.223 0.094 0.000 2.370 65 L HA 0.655 4.937 4.340 -0.097 0.000 0.266 65 L C -0.707 176.242 176.870 0.132 0.000 1.002 65 L CA -0.429 54.482 54.840 0.117 0.000 0.818 65 L CB 2.346 44.518 42.059 0.189 0.000 1.325 65 L HN 0.259 nan 8.230 nan 0.000 0.418 66 V N 4.138 124.106 119.914 0.090 0.000 2.370 66 V HA 0.550 4.612 4.120 -0.097 0.000 0.283 66 V C -0.287 175.843 176.094 0.060 0.000 1.023 66 V CA -0.683 61.671 62.300 0.089 0.000 0.857 66 V CB 1.555 33.427 31.823 0.082 0.000 0.985 66 V HN 0.633 nan 8.190 nan 0.000 0.443 67 R N 6.326 126.850 120.500 0.041 0.000 2.310 67 R HA 0.692 4.974 4.340 -0.097 0.000 0.324 67 R C -1.089 175.235 176.300 0.040 0.000 0.955 67 R CA -0.474 55.620 56.100 -0.010 0.000 0.830 67 R CB 1.660 31.878 30.300 -0.137 0.000 1.154 67 R HN 0.560 nan 8.270 nan 0.000 0.458 68 I N 0.642 121.248 120.570 0.059 0.000 2.530 68 I HA 0.433 4.545 4.170 -0.097 0.000 0.297 68 I C 0.956 177.125 176.117 0.088 0.000 1.011 68 I CA -0.737 60.624 61.300 0.101 0.000 1.107 68 I CB 2.048 40.117 38.000 0.115 0.000 1.285 68 I HN 0.917 nan 8.210 nan 0.000 0.436 69 G N 3.530 112.397 108.800 0.112 0.000 2.141 69 G HA2 -0.212 3.690 3.960 -0.097 0.000 0.242 69 G HA3 -0.212 3.690 3.960 -0.097 0.000 0.242 69 G C 0.119 175.060 174.900 0.069 0.000 0.982 69 G CA -0.331 44.830 45.100 0.101 0.000 0.662 69 G HN 0.623 nan 8.290 nan 0.000 0.527 70 K N -1.115 119.369 120.400 0.139 0.000 2.168 70 K HA 0.574 4.836 4.320 -0.097 0.000 0.258 70 K C 0.747 177.566 176.600 0.364 0.000 1.010 70 K CA -0.069 56.321 56.287 0.172 0.000 0.929 70 K CB 1.096 33.629 32.500 0.054 0.000 0.998 70 K HN 0.334 nan 8.250 nan 0.000 0.479 71 H N -0.438 118.738 119.070 0.176 0.000 1.920 71 H HA 0.091 4.577 4.556 -0.117 0.000 0.186 71 H C 0.002 175.517 175.328 0.310 0.000 0.924 71 H CA 0.224 56.391 56.048 0.197 0.000 1.039 71 H CB 0.248 30.018 29.762 0.013 0.000 1.126 71 H HN 0.478 nan 8.280 nan 0.000 0.379 72 S N 1.150 116.883 115.700 0.055 0.000 2.533 72 S HA 0.063 4.475 4.470 -0.097 0.000 0.282 72 S C 1.502 176.043 174.600 -0.098 0.000 1.304 72 S CA -0.090 58.090 58.200 -0.033 0.000 1.063 72 S CB 0.630 63.805 63.200 -0.041 0.000 0.881 72 S HN 0.545 nan 8.310 nan 0.000 0.493 73 R N 2.495 122.934 120.500 -0.102 0.000 2.073 73 R HA -0.088 4.194 4.340 -0.097 0.000 0.234 73 R C 1.859 177.986 176.300 -0.288 0.000 1.134 73 R CA 2.228 58.118 56.100 -0.349 0.000 0.952 73 R CB -0.700 29.524 30.300 -0.125 0.000 0.850 73 R HN 0.842 nan 8.270 nan 0.000 0.433 74 T N -2.218 112.246 114.554 -0.149 0.000 3.015 74 T HA 0.115 4.407 4.350 -0.097 0.000 0.250 74 T C 0.949 175.590 174.700 -0.098 0.000 1.057 74 T CA -0.364 61.672 62.100 -0.107 0.000 1.066 74 T CB -0.042 68.796 68.868 -0.050 0.000 0.959 74 T HN 0.170 nan 8.240 nan 0.000 0.488 75 R N 0.328 120.770 120.500 -0.097 0.000 2.594 75 R HA 0.361 4.643 4.340 -0.097 0.000 0.272 75 R C 0.191 176.442 176.300 -0.081 0.000 1.074 75 R CA -0.693 55.365 56.100 -0.070 0.000 1.105 75 R CB 0.219 30.477 30.300 -0.070 0.000 1.008 75 R HN 0.347 nan 8.270 nan 0.000 0.472 76 Y N 2.699 122.918 120.300 -0.136 0.000 2.780 76 Y HA 0.430 4.951 4.550 -0.049 0.000 0.449 76 Y C -0.497 175.334 175.900 -0.115 0.000 1.395 76 Y CA -0.588 57.422 58.100 -0.150 0.000 1.864 76 Y CB 0.615 38.992 38.460 -0.138 0.000 1.728 76 Y HN 0.613 nan 8.280 nan 0.000 0.686 77 R N 0.895 121.007 120.500 -0.646 0.000 2.522 77 R HA 0.216 4.498 4.340 -0.097 0.000 0.273 77 R C -0.845 175.318 176.300 -0.227 0.000 1.133 77 R CA 0.150 56.005 56.100 -0.407 0.000 0.969 77 R CB 0.403 30.621 30.300 -0.137 0.000 1.235 77 R HN 0.989 nan 8.270 nan 0.000 0.433 78 N N 2.141 120.753 118.700 -0.146 0.000 2.900 78 N HA -0.267 4.415 4.740 -0.097 0.000 0.240 78 N C 0.440 175.885 175.510 -0.108 0.000 0.953 78 N CA 1.387 54.387 53.050 -0.083 0.000 0.950 78 N CB -0.636 37.819 38.487 -0.054 0.000 1.102 78 N HN 0.520 nan 8.380 nan 0.000 0.593 79 I N 0.422 120.874 120.570 -0.197 0.000 3.570 79 I HA 0.005 4.117 4.170 -0.097 0.000 0.270 79 I C 0.941 176.972 176.117 -0.145 0.000 1.162 79 I CA -0.032 61.136 61.300 -0.220 0.000 1.413 79 I CB 0.256 38.007 38.000 -0.416 0.000 1.437 79 I HN 0.154 nan 8.210 nan 0.000 0.457 80 E N 2.412 122.496 120.200 -0.193 0.000 2.349 80 E HA 0.331 4.623 4.350 -0.097 0.000 0.265 80 E C -0.883 175.696 176.600 -0.034 0.000 1.064 80 E CA -0.567 55.766 56.400 -0.111 0.000 0.886 80 E CB 0.988 30.592 29.700 -0.160 0.000 1.036 80 E HN -0.143 nan 8.360 nan 0.000 0.413 81 K N 2.236 122.650 120.400 0.022 0.000 2.270 81 K HA 0.482 4.744 4.320 -0.097 0.000 0.255 81 K C -0.763 175.868 176.600 0.051 0.000 0.936 81 K CA -0.725 55.593 56.287 0.052 0.000 0.809 81 K CB 1.460 34.001 32.500 0.068 0.000 1.131 81 K HN 0.508 nan 8.250 nan 0.000 0.427 82 I N 1.864 122.467 120.570 0.055 0.000 2.433 82 I HA 0.439 4.551 4.170 -0.097 0.000 0.292 82 I C -0.337 175.801 176.117 0.035 0.000 1.001 82 I CA -0.585 60.739 61.300 0.039 0.000 1.119 82 I CB 1.765 39.783 38.000 0.031 0.000 1.289 82 I HN 0.480 nan 8.210 nan 0.000 0.438 83 S N 6.007 121.728 115.700 0.035 0.000 2.632 83 S HA 0.694 5.106 4.470 -0.097 0.000 0.289 83 S C -0.475 174.139 174.600 0.022 0.000 1.115 83 S CA -0.882 57.334 58.200 0.025 0.000 0.889 83 S CB 2.825 66.039 63.200 0.024 0.000 1.116 83 S HN 0.486 nan 8.310 nan 0.000 0.486 84 M N 1.551 121.156 119.600 0.007 0.000 2.537 84 M HA 0.489 4.911 4.480 -0.097 0.000 0.324 84 M C -1.236 175.056 176.300 -0.013 0.000 1.187 84 M CA -0.673 54.628 55.300 0.001 0.000 0.993 84 M CB 1.133 33.729 32.600 -0.006 0.000 1.666 84 M HN 0.458 nan 8.290 nan 0.000 0.461 85 L N 1.517 122.731 121.223 -0.016 0.000 2.290 85 L HA 0.209 4.491 4.340 -0.097 0.000 0.284 85 L C 1.165 178.003 176.870 -0.054 0.000 1.078 85 L CA 0.010 54.830 54.840 -0.033 0.000 0.815 85 L CB 0.910 42.956 42.059 -0.021 0.000 1.162 85 L HN 0.835 nan 8.230 nan 0.000 0.435 86 E N 2.542 122.694 120.200 -0.081 0.000 2.140 86 E HA 0.034 4.326 4.350 -0.097 0.000 0.191 86 E C 0.210 176.752 176.600 -0.098 0.000 0.973 86 E CA 0.717 57.067 56.400 -0.084 0.000 0.829 86 E CB 0.698 30.341 29.700 -0.094 0.000 0.781 86 E HN 0.352 nan 8.360 nan 0.000 0.466 87 K N 0.249 120.577 120.400 -0.119 0.000 2.578 87 K HA 0.343 4.605 4.320 -0.097 0.000 0.269 87 K C -1.695 174.768 176.600 -0.228 0.000 0.941 87 K CA -0.517 55.639 56.287 -0.218 0.000 0.847 87 K CB 1.497 33.804 32.500 -0.321 0.000 1.397 87 K HN 0.005 nan 8.250 nan 0.000 0.422 88 I N 2.788 123.153 120.570 -0.342 0.000 2.530 88 I HA 0.427 4.539 4.170 -0.097 0.000 0.297 88 I C -1.195 174.699 176.117 -0.371 0.000 1.011 88 I CA -0.896 60.300 61.300 -0.172 0.000 1.107 88 I CB 1.355 39.310 38.000 -0.076 0.000 1.285 88 I HN 0.450 nan 8.210 nan 0.000 0.436 89 Y N 5.814 126.220 120.300 0.177 0.000 2.354 89 Y HA 0.526 5.017 4.550 -0.097 0.000 0.330 89 Y C -0.327 175.818 175.900 0.408 0.000 1.011 89 Y CA -0.776 57.481 58.100 0.262 0.000 1.099 89 Y CB 1.442 40.068 38.460 0.277 0.000 1.179 89 Y HN 0.168 nan 8.280 nan 0.000 0.442 90 I N 2.702 123.527 120.570 0.425 0.000 2.525 90 I HA 0.216 4.328 4.170 -0.097 0.000 0.301 90 I C 0.185 176.370 176.117 0.113 0.000 0.992 90 I CA -0.903 60.530 61.300 0.221 0.000 1.162 90 I CB 1.500 39.584 38.000 0.141 0.000 1.332 90 I HN 0.667 nan 8.210 nan 0.000 0.458 91 H N 7.403 126.205 119.070 -0.447 0.000 2.964 91 H HA 0.076 4.574 4.556 -0.097 0.000 0.328 91 H C -1.723 173.519 175.328 -0.144 0.000 1.030 91 H CA -1.079 54.547 56.048 -0.703 0.000 1.445 91 H CB 1.523 30.750 29.762 -0.891 0.000 1.449 91 H HN 0.280 nan 8.280 nan 0.000 0.581 92 P HA -0.130 nan 4.420 nan 0.000 0.220 92 P C 0.410 177.841 177.300 0.218 0.000 1.144 92 P CA 1.486 64.655 63.100 0.115 0.000 0.800 92 P CB 0.202 31.919 31.700 0.029 0.000 0.772 93 R N -2.362 118.400 120.500 0.437 0.000 2.546 93 R HA 0.137 4.419 4.340 -0.097 0.000 0.320 93 R C 0.157 176.513 176.300 0.094 0.000 1.021 93 R CA -0.678 55.545 56.100 0.204 0.000 1.088 93 R CB -0.356 30.028 30.300 0.139 0.000 1.278 93 R HN 0.121 nan 8.270 nan 0.000 0.557 94 Y N 2.587 122.906 120.300 0.032 0.000 2.805 94 Y HA -0.073 4.419 4.550 -0.096 0.000 0.331 94 Y C -0.023 175.873 175.900 -0.006 0.000 1.241 94 Y CA -0.552 57.538 58.100 -0.018 0.000 1.546 94 Y CB 0.080 38.595 38.460 0.092 0.000 1.248 94 Y HN -0.065 nan 8.280 nan 0.000 0.559 95 N N 8.684 127.222 118.700 -0.268 0.000 2.949 95 N HA 0.050 4.732 4.740 -0.097 0.000 0.243 95 N C -0.569 174.544 175.510 -0.663 0.000 1.113 95 N CA -0.667 52.075 53.050 -0.515 0.000 0.980 95 N CB -0.247 38.058 38.487 -0.303 0.000 1.256 95 N HN 0.742 nan 8.380 nan 0.000 0.508 96 W N 3.899 124.695 121.300 -0.840 0.000 1.564 96 W HA 0.220 4.822 4.660 -0.096 0.000 0.448 96 W C 0.854 177.193 176.519 -0.301 0.000 0.601 96 W CA -0.610 56.396 57.345 -0.565 0.000 2.326 96 W CB -0.787 28.372 29.460 -0.502 0.000 1.355 96 W HN 0.535 nan 8.180 nan 0.000 0.382 97 E N 3.197 123.180 120.200 -0.362 0.000 2.035 97 E HA -0.336 3.956 4.350 -0.097 0.000 0.204 97 E C 1.231 177.662 176.600 -0.281 0.000 1.025 97 E CA 2.700 58.936 56.400 -0.273 0.000 0.835 97 E CB -0.144 29.402 29.700 -0.257 0.000 0.764 97 E HN 0.378 nan 8.360 nan 0.000 0.457 98 N N -0.271 118.263 118.700 -0.277 0.000 2.177 98 N HA 0.063 4.745 4.740 -0.097 0.000 0.218 98 N C 0.423 175.771 175.510 -0.269 0.000 1.182 98 N CA 0.173 53.026 53.050 -0.329 0.000 0.882 98 N CB 0.356 38.688 38.487 -0.259 0.000 1.052 98 N HN 0.382 nan 8.380 nan 0.000 0.519 99 L N -0.426 120.707 121.223 -0.150 0.000 4.089 99 L HA -0.225 4.057 4.340 -0.097 0.000 0.408 99 L C -0.599 176.367 176.870 0.159 0.000 1.184 99 L CA 0.544 55.432 54.840 0.079 0.000 0.947 99 L CB -1.760 40.386 42.059 0.146 0.000 2.066 99 L HN 0.240 nan 8.230 nan 0.000 0.851 100 D N 1.287 121.713 120.400 0.043 0.000 2.443 100 D HA 0.231 4.813 4.640 -0.097 0.000 0.239 100 D C 0.890 177.229 176.300 0.066 0.000 1.136 100 D CA 0.477 54.507 54.000 0.050 0.000 0.879 100 D CB 0.442 41.223 40.800 -0.031 0.000 1.195 100 D HN 0.198 nan 8.370 nan 0.000 0.443 101 R N 1.435 121.947 120.500 0.020 0.000 3.332 101 R HA -0.204 4.078 4.340 -0.097 0.000 0.263 101 R C -0.831 175.486 176.300 0.029 0.000 1.053 101 R CA 0.467 56.508 56.100 -0.097 0.000 0.705 101 R CB -1.765 28.267 30.300 -0.448 0.000 1.166 101 R HN 0.427 nan 8.270 nan 0.000 0.427 102 D N 1.474 121.949 120.400 0.124 0.000 2.508 102 D HA 0.363 4.946 4.640 -0.097 0.000 0.224 102 D C -0.186 176.105 176.300 -0.015 0.000 1.171 102 D CA 0.045 54.092 54.000 0.077 0.000 1.006 102 D CB 0.186 41.152 40.800 0.276 0.000 1.073 102 D HN 0.406 nan 8.370 nan 0.000 0.513 103 I N 1.104 121.606 120.570 -0.114 0.000 2.827 103 I HA 0.714 4.826 4.170 -0.097 0.000 0.298 103 I C -1.887 174.226 176.117 -0.006 0.000 1.235 103 I CA -0.618 60.680 61.300 -0.004 0.000 1.021 103 I CB 1.834 39.873 38.000 0.065 0.000 1.259 103 I HN 0.296 nan 8.210 nan 0.000 0.427 104 A N 6.782 129.712 122.820 0.182 0.000 2.594 104 A HA 0.775 5.037 4.320 -0.097 0.000 0.295 104 A C -2.137 175.702 177.584 0.425 0.000 1.071 104 A CA -0.529 51.710 52.037 0.336 0.000 0.685 104 A CB 1.611 20.710 19.000 0.165 0.000 1.285 104 A HN 0.630 nan 8.150 nan 0.000 0.405 105 L N 1.524 123.069 121.223 0.536 0.000 2.334 105 L HA 0.704 4.986 4.340 -0.097 0.000 0.276 105 L C -0.431 176.762 176.870 0.537 0.000 1.014 105 L CA -0.359 54.769 54.840 0.480 0.000 0.815 105 L CB 1.870 44.152 42.059 0.372 0.000 1.268 105 L HN 0.772 nan 8.230 nan 0.000 0.428 106 M N 3.130 123.008 119.600 0.463 0.000 2.253 106 M HA 0.427 4.849 4.480 -0.097 0.000 0.314 106 M C -0.724 175.650 176.300 0.123 0.000 1.019 106 M CA -0.572 54.904 55.300 0.295 0.000 0.932 106 M CB 2.200 34.898 32.600 0.163 0.000 1.606 106 M HN 0.350 nan 8.290 nan 0.000 0.430 107 K N 3.816 124.126 120.400 -0.150 0.000 2.285 107 K HA 0.468 4.730 4.320 -0.097 0.000 0.286 107 K C -0.860 175.546 176.600 -0.323 0.000 1.072 107 K CA -0.327 55.575 56.287 -0.640 0.000 0.913 107 K CB 0.731 32.810 32.500 -0.700 0.000 1.067 107 K HN 0.741 nan 8.250 nan 0.000 0.479 108 L N 4.267 125.300 121.223 -0.317 0.000 2.452 108 L HA 0.046 4.328 4.340 -0.097 0.000 0.267 108 L C 1.697 178.484 176.870 -0.139 0.000 1.188 108 L CA 0.134 54.882 54.840 -0.154 0.000 0.821 108 L CB 0.605 42.600 42.059 -0.106 0.000 1.102 108 L HN 0.756 nan 8.230 nan 0.000 0.470 109 K N 1.061 121.413 120.400 -0.080 0.000 2.057 109 K HA -0.075 4.187 4.320 -0.097 0.000 0.207 109 K C -0.114 176.452 176.600 -0.057 0.000 1.049 109 K CA 1.428 57.677 56.287 -0.063 0.000 0.931 109 K CB 0.243 32.719 32.500 -0.040 0.000 0.714 109 K HN 0.501 nan 8.250 nan 0.000 0.440 110 K N 0.113 120.484 120.400 -0.048 0.000 2.508 110 K HA 0.335 4.598 4.320 -0.097 0.000 0.260 110 K C -2.830 173.748 176.600 -0.037 0.000 0.949 110 K CA -2.258 54.005 56.287 -0.040 0.000 0.834 110 K CB 1.854 34.338 32.500 -0.026 0.000 1.365 110 K HN -0.237 nan 8.250 nan 0.000 0.437 111 P HA -0.004 nan 4.420 nan 0.000 0.269 111 P C -0.720 176.568 177.300 -0.019 0.000 1.215 111 P CA -0.553 62.528 63.100 -0.030 0.000 0.780 111 P CB 0.628 32.298 31.700 -0.050 0.000 0.898 112 V N 1.271 121.195 119.914 0.016 0.000 2.713 112 V HA 0.719 4.781 4.120 -0.097 0.000 0.307 112 V C -0.384 175.696 176.094 -0.024 0.000 1.052 112 V CA -0.840 61.489 62.300 0.048 0.000 0.967 112 V CB 1.270 33.178 31.823 0.142 0.000 1.019 112 V HN 0.706 nan 8.190 nan 0.000 0.459 113 A N 5.184 127.997 122.820 -0.013 0.000 2.303 113 A HA 0.786 5.048 4.320 -0.097 0.000 0.317 113 A C -0.564 177.092 177.584 0.120 0.000 1.149 113 A CA -0.494 51.477 52.037 -0.111 0.000 0.822 113 A CB 0.364 19.330 19.000 -0.057 0.000 1.131 113 A HN 0.695 nan 8.150 nan 0.000 0.493 114 F N 1.131 121.111 119.950 0.051 0.000 2.406 114 F HA 0.566 5.033 4.527 -0.100 0.000 0.327 114 F C 1.298 177.139 175.800 0.068 0.000 1.153 114 F CA -0.179 57.865 58.000 0.074 0.000 1.218 114 F CB 0.800 39.858 39.000 0.097 0.000 1.215 114 F HN 0.782 nan 8.300 nan 0.000 0.570 115 S N -0.664 115.203 115.700 0.278 0.000 2.724 115 S HA 0.306 4.718 4.470 -0.097 0.000 0.278 115 S C 0.044 174.630 174.600 -0.023 0.000 1.190 115 S CA -0.737 57.529 58.200 0.112 0.000 0.860 115 S CB 1.150 64.426 63.200 0.126 0.000 1.206 115 S HN 0.343 nan 8.310 nan 0.000 0.507 116 D N 0.008 120.257 120.400 -0.252 0.000 2.218 116 D HA 0.022 4.604 4.640 -0.097 0.000 0.204 116 D C 0.853 176.830 176.300 -0.539 0.000 0.976 116 D CA 1.576 55.281 54.000 -0.492 0.000 0.853 116 D CB -0.290 39.998 40.800 -0.854 0.000 0.939 116 D HN 0.606 nan 8.370 nan 0.000 0.481 117 Y N -0.593 119.691 120.300 -0.026 0.000 2.449 117 Y HA 0.342 4.856 4.550 -0.059 0.000 0.254 117 Y C 0.735 176.610 175.900 -0.041 0.000 1.140 117 Y CA -0.124 57.942 58.100 -0.055 0.000 1.272 117 Y CB 0.664 39.098 38.460 -0.043 0.000 1.114 117 Y HN -0.185 nan 8.280 nan 0.000 0.525 118 I N 0.364 121.002 120.570 0.115 0.000 2.468 118 I HA 0.349 4.461 4.170 -0.097 0.000 0.285 118 I C -1.339 174.819 176.117 0.069 0.000 1.039 118 I CA -0.551 60.815 61.300 0.111 0.000 1.074 118 I CB 1.701 39.819 38.000 0.197 0.000 1.228 118 I HN 0.032 nan 8.210 nan 0.000 0.436 119 H N 7.080 126.042 119.070 -0.180 0.000 3.123 119 H HA 0.396 4.893 4.556 -0.098 0.000 0.346 119 H C -2.956 172.280 175.328 -0.153 0.000 1.138 119 H CA -0.876 54.965 56.048 -0.344 0.000 1.273 119 H CB 3.037 32.703 29.762 -0.160 0.000 1.926 119 H HN 0.222 nan 8.280 nan 0.000 0.524 120 P HA 0.143 nan 4.420 nan 0.000 0.277 120 P C -0.640 176.668 177.300 0.013 0.000 1.240 120 P CA -0.354 62.632 63.100 -0.190 0.000 0.798 120 P CB 1.575 33.099 31.700 -0.292 0.000 0.979 121 V N 2.325 122.212 119.914 -0.046 0.000 2.973 121 V HA 0.319 4.381 4.120 -0.097 0.000 0.314 121 V C -0.191 175.739 176.094 -0.272 0.000 1.066 121 V CA -0.510 61.554 62.300 -0.392 0.000 1.021 121 V CB 1.399 32.651 31.823 -0.952 0.000 1.076 121 V HN 0.679 nan 8.190 nan 0.000 0.462 122 C N 4.259 123.344 119.300 -0.359 0.000 2.459 122 C HA 0.527 4.929 4.460 -0.097 0.000 0.374 122 C C 0.105 175.055 174.990 -0.066 0.000 1.241 122 C CA -0.817 58.046 59.018 -0.258 0.000 2.352 122 C CB 0.152 27.509 27.740 -0.638 0.000 2.490 122 C HN 0.723 nan 8.230 nan 0.000 0.583 123 L N 4.244 125.522 121.223 0.091 0.000 2.307 123 L HA 0.409 4.691 4.340 -0.097 0.000 0.282 123 L C -1.887 175.186 176.870 0.338 0.000 1.051 123 L CA -1.402 53.558 54.840 0.201 0.000 0.804 123 L CB 0.801 42.952 42.059 0.153 0.000 1.197 123 L HN 0.468 nan 8.230 nan 0.000 0.431 124 P HA 0.086 nan 4.420 nan 0.000 0.272 124 P C -1.458 175.941 177.300 0.164 0.000 1.223 124 P CA -0.354 62.842 63.100 0.159 0.000 0.784 124 P CB 0.643 32.368 31.700 0.041 0.000 0.923 125 D N -0.448 119.917 120.400 -0.058 0.000 2.326 125 D HA 0.295 4.878 4.640 -0.097 0.000 0.251 125 D C 1.308 177.348 176.300 -0.433 0.000 1.023 125 D CA -0.980 52.987 54.000 -0.055 0.000 0.966 125 D CB 1.034 41.809 40.800 -0.040 0.000 1.156 125 D HN 0.208 nan 8.370 nan 0.000 0.494 126 R N 0.235 120.500 120.500 -0.390 0.000 2.117 126 R HA -0.212 4.070 4.340 -0.097 0.000 0.243 126 R C 1.498 177.520 176.300 -0.463 0.000 1.143 126 R CA 1.813 57.523 56.100 -0.649 0.000 0.968 126 R CB -0.146 30.095 30.300 -0.098 0.000 0.863 126 R HN 0.632 nan 8.270 nan 0.000 0.444 127 E N -0.145 119.881 120.200 -0.289 0.000 2.112 127 E HA -0.044 4.248 4.350 -0.097 0.000 0.190 127 E C 0.325 176.755 176.600 -0.284 0.000 0.979 127 E CA 0.718 56.980 56.400 -0.230 0.000 0.814 127 E CB -0.752 28.860 29.700 -0.146 0.000 0.762 127 E HN 0.113 nan 8.360 nan 0.000 0.460 128 T N 2.684 117.025 114.554 -0.356 0.000 2.829 128 T HA 0.229 4.521 4.350 -0.097 0.000 0.293 128 T C 1.113 175.581 174.700 -0.387 0.000 0.970 128 T CA 0.480 62.326 62.100 -0.424 0.000 1.168 128 T CB 0.300 68.765 68.868 -0.673 0.000 0.911 128 T HN 0.281 nan 8.240 nan 0.000 0.535 129 L N 1.302 122.464 121.223 -0.102 0.000 2.614 129 L HA -0.141 4.141 4.340 -0.097 0.000 0.457 129 L C 0.723 177.548 176.870 -0.075 0.000 0.720 129 L CA 0.382 55.233 54.840 0.017 0.000 2.903 129 L CB -0.900 41.137 42.059 -0.035 0.000 0.873 129 L HN 0.552 nan 8.230 nan 0.000 0.686 130 L N 2.751 123.843 121.223 -0.219 0.000 2.391 130 L HA 0.182 4.464 4.340 -0.097 0.000 0.249 130 L C 0.215 176.866 176.870 -0.364 0.000 1.308 130 L CA 0.845 55.491 54.840 -0.325 0.000 1.209 130 L CB 0.019 41.856 42.059 -0.370 0.000 1.401 130 L HN 0.268 nan 8.230 nan 0.000 0.416 131 Q N 1.098 120.605 119.800 -0.488 0.000 2.372 131 Q HA 0.505 4.787 4.340 -0.097 0.000 0.273 131 Q C -0.261 175.442 176.000 -0.495 0.000 1.078 131 Q CA -0.769 54.677 55.803 -0.595 0.000 0.806 131 Q CB 2.817 30.946 28.738 -1.016 0.000 1.332 131 Q HN 0.538 nan 8.270 nan 0.000 0.435 132 A N 0.695 123.330 122.820 -0.308 0.000 2.540 132 A HA 0.408 4.670 4.320 -0.097 0.000 0.239 132 A C 1.199 178.728 177.584 -0.092 0.000 1.061 132 A CA 1.297 53.231 52.037 -0.172 0.000 0.758 132 A CB -0.566 18.359 19.000 -0.124 0.000 0.991 132 A HN 1.072 nan 8.150 nan 0.000 0.502 133 G N 0.518 109.322 108.800 0.007 0.000 2.268 133 G HA2 -0.226 3.677 3.960 -0.097 0.000 0.240 133 G HA3 -0.226 3.677 3.960 -0.097 0.000 0.240 133 G C 0.117 175.182 174.900 0.274 0.000 1.010 133 G CA 0.390 45.561 45.100 0.118 0.000 0.618 133 G HN 0.782 nan 8.290 nan 0.000 0.516 134 Y N 2.001 122.273 120.300 -0.046 0.000 2.346 134 Y HA 0.569 5.061 4.550 -0.097 0.000 0.330 134 Y C 1.172 177.062 175.900 -0.017 0.000 1.178 134 Y CA -0.865 57.211 58.100 -0.040 0.000 1.331 134 Y CB 0.673 39.094 38.460 -0.065 0.000 1.253 134 Y HN 0.166 nan 8.280 nan 0.000 0.529 135 K N 1.400 121.855 120.400 0.092 0.000 2.110 135 K HA 0.715 4.977 4.320 -0.097 0.000 0.263 135 K C 0.224 176.837 176.600 0.021 0.000 0.975 135 K CA -0.685 55.639 56.287 0.062 0.000 0.895 135 K CB 1.501 34.019 32.500 0.029 0.000 1.060 135 K HN 0.831 nan 8.250 nan 0.000 0.448 136 G N 0.733 109.507 108.800 -0.042 0.000 2.816 136 G HA2 0.569 4.471 3.960 -0.097 0.000 0.288 136 G HA3 0.569 4.471 3.960 -0.097 0.000 0.288 136 G C -1.487 173.104 174.900 -0.514 0.000 1.334 136 G CA -0.700 44.119 45.100 -0.468 0.000 0.978 136 G HN 0.525 nan 8.290 nan 0.000 0.493 137 R N -0.579 119.538 120.500 -0.638 0.000 2.621 137 R HA 0.659 4.941 4.340 -0.097 0.000 0.292 137 R C -1.635 174.497 176.300 -0.281 0.000 0.969 137 R CA -0.472 55.460 56.100 -0.280 0.000 0.887 137 R CB 2.241 32.512 30.300 -0.048 0.000 1.180 137 R HN 0.357 nan 8.270 nan 0.000 0.450 138 V N 2.751 122.614 119.914 -0.084 0.000 2.628 138 V HA 0.558 4.620 4.120 -0.097 0.000 0.306 138 V C -0.218 175.882 176.094 0.011 0.000 1.045 138 V CA -0.640 61.683 62.300 0.037 0.000 0.905 138 V CB 1.888 33.827 31.823 0.193 0.000 0.997 138 V HN 1.010 nan 8.190 nan 0.000 0.436 139 T N 0.248 114.808 114.554 0.011 0.000 2.906 139 T HA 0.966 5.258 4.350 -0.097 0.000 0.295 139 T C -0.217 174.407 174.700 -0.125 0.000 1.061 139 T CA -0.291 61.752 62.100 -0.094 0.000 1.000 139 T CB 2.136 70.901 68.868 -0.171 0.000 1.103 139 T HN 1.532 nan 8.240 nan 0.000 0.486 140 G N -0.287 108.351 108.800 -0.270 0.000 2.316 140 G HA2 0.371 4.273 3.960 -0.097 0.000 0.296 140 G HA3 0.371 4.273 3.960 -0.097 0.000 0.296 140 G C -1.042 173.684 174.900 -0.290 0.000 1.399 140 G CA -0.828 44.115 45.100 -0.261 0.000 0.833 140 G HN 0.665 nan 8.290 nan 0.000 0.565 141 W N 0.938 122.240 121.300 0.004 0.000 3.239 141 W HA 0.341 4.942 4.660 -0.098 0.000 0.348 141 W C 1.288 177.793 176.519 -0.024 0.000 1.183 141 W CA -0.006 57.325 57.345 -0.023 0.000 1.819 141 W CB 0.520 29.970 29.460 -0.017 0.000 1.091 141 W HN 0.826 nan 8.180 nan 0.000 0.629 142 G N 1.631 110.535 108.800 0.173 0.000 2.716 142 G HA2 -0.060 3.842 3.960 -0.097 0.000 0.251 142 G HA3 -0.060 3.842 3.960 -0.097 0.000 0.251 142 G C 0.429 175.348 174.900 0.033 0.000 1.224 142 G CA -0.381 44.783 45.100 0.106 0.000 0.891 142 G HN -0.078 nan 8.290 nan 0.000 0.561 143 N N -1.022 117.683 118.700 0.007 0.000 2.344 143 N HA 0.018 4.700 4.740 -0.097 0.000 0.236 143 N C 1.323 176.802 175.510 -0.052 0.000 1.279 143 N CA -0.116 52.879 53.050 -0.091 0.000 0.882 143 N CB 0.961 39.442 38.487 -0.010 0.000 1.110 143 N HN 0.334 nan 8.380 nan 0.000 0.436 144 L N -0.097 121.058 121.223 -0.114 0.000 2.554 144 L HA 0.223 4.505 4.340 -0.097 0.000 0.225 144 L C 0.558 177.455 176.870 0.044 0.000 1.104 144 L CA 0.695 55.516 54.840 -0.031 0.000 0.866 144 L CB -0.003 42.025 42.059 -0.052 0.000 1.047 144 L HN 0.329 nan 8.230 nan 0.000 0.468 145 K N -0.778 119.688 120.400 0.111 0.000 2.551 145 K HA 0.132 4.394 4.320 -0.097 0.000 0.269 145 K C 0.228 177.005 176.600 0.295 0.000 0.949 145 K CA -0.525 55.881 56.287 0.198 0.000 0.849 145 K CB 2.583 35.238 32.500 0.259 0.000 1.411 145 K HN -0.220 nan 8.250 nan 0.000 0.432 146 E N 0.086 120.408 120.200 0.203 0.000 2.085 146 E HA -0.175 4.117 4.350 -0.097 0.000 0.194 146 E C 0.558 177.261 176.600 0.172 0.000 0.994 146 E CA 2.292 58.797 56.400 0.174 0.000 0.801 146 E CB 0.316 30.078 29.700 0.104 0.000 0.743 146 E HN 0.680 nan 8.360 nan 0.000 0.453 147 T N -2.062 112.565 114.554 0.121 0.000 2.986 147 T HA 0.047 4.339 4.350 -0.097 0.000 0.264 147 T C 0.290 174.790 174.700 -0.334 0.000 0.964 147 T CA -0.061 61.963 62.100 -0.125 0.000 0.895 147 T CB -0.217 68.576 68.868 -0.125 0.000 1.163 147 T HN 0.358 nan 8.240 nan 0.000 0.517 151 Q N 1.573 121.073 119.800 -0.499 0.000 2.337 151 Q HA 0.564 4.846 4.340 -0.097 0.000 0.266 151 Q C -2.561 173.349 176.000 -0.150 0.000 1.023 151 Q CA -1.778 53.837 55.803 -0.312 0.000 0.829 151 Q CB 2.989 31.554 28.738 -0.287 0.000 1.306 151 Q HN 0.308 nan 8.270 nan 0.000 0.449 152 P HA 0.070 nan 4.420 nan 0.000 0.278 152 P C 0.006 177.305 177.300 -0.001 0.000 1.266 152 P CA -0.386 62.696 63.100 -0.029 0.000 0.807 152 P CB 1.299 32.998 31.700 -0.003 0.000 1.094 153 S N -0.231 115.465 115.700 -0.008 0.000 2.404 153 S HA 0.077 4.489 4.470 -0.097 0.000 0.223 153 S C 0.988 175.584 174.600 -0.006 0.000 1.040 153 S CA 0.803 58.998 58.200 -0.009 0.000 0.957 153 S CB -0.928 62.263 63.200 -0.016 0.000 0.826 153 S HN 0.463 nan 8.310 nan 0.000 0.491 154 V N -1.235 118.649 119.914 -0.050 0.000 3.158 154 V HA 0.708 4.770 4.120 -0.097 0.000 0.315 154 V C -0.068 175.933 176.094 -0.156 0.000 1.148 154 V CA -1.552 60.635 62.300 -0.188 0.000 1.042 154 V CB 0.889 32.410 31.823 -0.505 0.000 1.101 154 V HN 0.366 nan 8.190 nan 0.000 0.448 155 L N 2.479 123.490 121.223 -0.354 0.000 2.578 155 L HA 0.219 4.501 4.340 -0.097 0.000 0.279 155 L C 0.283 176.935 176.870 -0.363 0.000 1.227 155 L CA 1.142 55.590 54.840 -0.653 0.000 0.900 155 L CB -0.064 41.570 42.059 -0.709 0.000 1.144 155 L HN 0.821 nan 8.230 nan 0.000 0.496 156 Q N 3.983 123.584 119.800 -0.331 0.000 2.215 156 Q HA 0.639 4.921 4.340 -0.097 0.000 0.256 156 Q C -1.021 174.883 176.000 -0.160 0.000 0.972 156 Q CA -0.601 55.098 55.803 -0.174 0.000 0.889 156 Q CB 2.336 31.013 28.738 -0.102 0.000 1.281 156 Q HN 0.554 nan 8.270 nan 0.000 0.456 157 V N 0.474 120.334 119.914 -0.090 0.000 2.971 157 V HA 0.754 4.816 4.120 -0.097 0.000 0.309 157 V C -1.654 174.430 176.094 -0.016 0.000 1.130 157 V CA -0.670 61.589 62.300 -0.069 0.000 0.964 157 V CB 2.394 34.167 31.823 -0.083 0.000 1.029 157 V HN 0.538 nan 8.190 nan 0.000 0.427 158 V N 5.616 125.535 119.914 0.008 0.000 2.932 158 V HA 0.659 4.721 4.120 -0.097 0.000 0.307 158 V C -1.323 174.801 176.094 0.050 0.000 1.147 158 V CA -0.681 61.649 62.300 0.050 0.000 0.951 158 V CB 2.665 34.536 31.823 0.080 0.000 1.031 158 V HN 0.992 nan 8.190 nan 0.000 0.426 159 N N 5.899 124.646 118.700 0.078 0.000 2.426 159 N HA 0.679 5.361 4.740 -0.097 0.000 0.275 159 N C -1.078 174.479 175.510 0.078 0.000 1.019 159 N CA -0.119 52.967 53.050 0.060 0.000 0.941 159 N CB 1.746 40.281 38.487 0.080 0.000 1.123 159 N HN 0.592 nan 8.380 nan 0.000 0.486 160 L N 2.680 123.909 121.223 0.010 0.000 2.388 160 L HA 0.609 4.891 4.340 -0.097 0.000 0.264 160 L C -2.399 174.423 176.870 -0.079 0.000 0.998 160 L CA -1.976 52.798 54.840 -0.110 0.000 0.817 160 L CB 2.975 45.045 42.059 0.018 0.000 1.338 160 L HN 0.248 nan 8.230 nan 0.000 0.414 161 P HA 0.298 nan 4.420 nan 0.000 0.286 161 P C -0.783 176.495 177.300 -0.036 0.000 1.261 161 P CA -0.462 62.587 63.100 -0.085 0.000 0.821 161 P CB 1.036 32.656 31.700 -0.132 0.000 1.013 162 I N 1.646 122.220 120.570 0.007 0.000 2.696 162 I HA 0.152 4.264 4.170 -0.097 0.000 0.284 162 I C 0.525 176.580 176.117 -0.104 0.000 1.129 162 I CA -0.319 60.943 61.300 -0.064 0.000 1.410 162 I CB 0.615 38.541 38.000 -0.124 0.000 1.399 162 I HN 0.049 nan 8.210 nan 0.000 0.579 163 V N 4.534 124.356 119.914 -0.154 0.000 2.667 163 V HA 0.201 4.263 4.120 -0.097 0.000 0.308 163 V C -0.169 175.819 176.094 -0.176 0.000 1.048 163 V CA -0.960 61.212 62.300 -0.212 0.000 0.928 163 V CB 1.893 33.452 31.823 -0.441 0.000 1.004 163 V HN 0.656 nan 8.190 nan 0.000 0.444 164 E N 2.916 123.028 120.200 -0.147 0.000 2.480 164 E HA 0.079 4.371 4.350 -0.097 0.000 0.258 164 E C 1.148 177.692 176.600 -0.092 0.000 0.984 164 E CA 0.145 56.483 56.400 -0.103 0.000 0.930 164 E CB 0.164 29.819 29.700 -0.076 0.000 0.936 164 E HN 0.388 nan 8.360 nan 0.000 0.466 165 R N 4.033 124.504 120.500 -0.048 0.000 2.134 165 R HA -0.202 4.080 4.340 -0.097 0.000 0.248 165 R C -0.802 175.503 176.300 0.008 0.000 1.143 165 R CA 1.803 57.902 56.100 -0.002 0.000 0.957 165 R CB -1.454 28.862 30.300 0.027 0.000 0.867 165 R HN 0.495 nan 8.270 nan 0.000 0.441 166 P HA -0.080 nan 4.420 nan 0.000 0.217 166 P C 1.565 178.872 177.300 0.011 0.000 1.150 166 P CA 1.023 64.131 63.100 0.012 0.000 0.832 166 P CB -0.061 31.642 31.700 0.005 0.000 0.787 167 V N -0.494 119.401 119.914 -0.032 0.000 2.427 167 V HA -0.252 3.810 4.120 -0.097 0.000 0.248 167 V C 2.608 178.672 176.094 -0.050 0.000 1.051 167 V CA 1.833 64.105 62.300 -0.048 0.000 1.048 167 V CB -1.568 30.173 31.823 -0.137 0.000 0.666 167 V HN 0.180 nan 8.190 nan 0.000 0.456 168 c N -0.169 118.382 118.600 -0.083 0.000 2.432 168 c HA -0.143 4.369 4.570 -0.097 0.000 0.277 168 c C 2.761 176.990 174.090 0.231 0.000 1.249 168 c CA 0.770 57.111 56.329 0.020 0.000 1.725 168 c CB -0.970 41.561 42.510 0.036 0.000 2.028 168 c HN 0.519 nan 8.230 nan 0.000 0.477 169 K N 0.734 121.229 120.400 0.159 0.000 2.026 169 K HA -0.149 4.113 4.320 -0.097 0.000 0.208 169 K C 1.261 177.943 176.600 0.135 0.000 1.048 169 K CA 1.494 57.869 56.287 0.147 0.000 0.929 169 K CB -0.448 32.108 32.500 0.093 0.000 0.713 169 K HN 0.451 nan 8.250 nan 0.000 0.439 170 D N 0.283 120.752 120.400 0.115 0.000 2.392 170 D HA -0.067 4.515 4.640 -0.097 0.000 0.228 170 D C 1.529 177.919 176.300 0.150 0.000 1.003 170 D CA 0.747 54.813 54.000 0.111 0.000 0.917 170 D CB 0.089 40.940 40.800 0.085 0.000 0.890 170 D HN 0.212 nan 8.370 nan 0.000 0.532 171 S N -2.064 113.766 115.700 0.217 0.000 2.524 171 S HA 0.112 4.525 4.470 -0.097 0.000 0.215 171 S C 0.886 175.631 174.600 0.242 0.000 0.986 171 S CA -0.229 58.133 58.200 0.270 0.000 0.911 171 S CB 0.831 64.302 63.200 0.451 0.000 0.805 171 S HN 0.079 nan 8.310 nan 0.000 0.501 172 T N 0.215 114.896 114.554 0.212 0.000 2.787 172 T HA 0.522 4.814 4.350 -0.097 0.000 0.297 172 T C -0.375 174.378 174.700 0.088 0.000 1.221 172 T CA -0.763 61.437 62.100 0.167 0.000 1.006 172 T CB 1.581 70.590 68.868 0.235 0.000 1.328 172 T HN 0.138 nan 8.240 nan 0.000 0.509 173 R N 0.701 121.223 120.500 0.038 0.000 2.290 173 R HA 0.432 4.714 4.340 -0.097 0.000 0.197 173 R C 0.641 176.911 176.300 -0.051 0.000 0.913 173 R CA -0.032 56.065 56.100 -0.004 0.000 1.040 173 R CB 0.049 30.337 30.300 -0.018 0.000 0.992 173 R HN 0.488 nan 8.270 nan 0.000 0.500 174 I N 2.098 122.614 120.570 -0.091 0.000 2.696 174 I HA 0.014 4.126 4.170 -0.097 0.000 0.284 174 I C 0.685 176.732 176.117 -0.118 0.000 1.129 174 I CA -0.290 60.894 61.300 -0.193 0.000 1.410 174 I CB 0.518 38.253 38.000 -0.442 0.000 1.399 174 I HN 0.065 nan 8.210 nan 0.000 0.579 175 R N 6.266 126.691 120.500 -0.125 0.000 2.248 175 R HA 0.248 4.531 4.340 -0.097 0.000 0.328 175 R C -0.673 175.604 176.300 -0.038 0.000 1.067 175 R CA -0.673 55.387 56.100 -0.067 0.000 0.924 175 R CB 0.374 30.629 30.300 -0.076 0.000 1.013 175 R HN 0.404 nan 8.270 nan 0.000 0.454 176 I N 4.588 125.171 120.570 0.021 0.000 2.529 176 I HA 0.084 4.196 4.170 -0.097 0.000 0.284 176 I C 1.063 177.225 176.117 0.074 0.000 1.082 176 I CA 0.088 61.437 61.300 0.082 0.000 1.406 176 I CB 0.747 38.833 38.000 0.142 0.000 1.405 176 I HN 0.726 nan 8.210 nan 0.000 0.548 177 T N 0.552 115.163 114.554 0.095 0.000 2.927 177 T HA 0.373 4.665 4.350 -0.097 0.000 0.286 177 T C 0.624 175.385 174.700 0.102 0.000 1.040 177 T CA -0.670 61.472 62.100 0.070 0.000 1.010 177 T CB 1.797 70.690 68.868 0.041 0.000 1.177 177 T HN 0.431 nan 8.240 nan 0.000 0.546 178 D N 0.408 120.847 120.400 0.065 0.000 2.310 178 D HA -0.033 4.549 4.640 -0.097 0.000 0.212 178 D C 1.058 177.392 176.300 0.058 0.000 0.965 178 D CA 0.704 54.738 54.000 0.057 0.000 0.879 178 D CB -0.152 40.650 40.800 0.003 0.000 0.921 178 D HN 0.470 nan 8.370 nan 0.000 0.510 179 N N 0.422 119.162 118.700 0.067 0.000 2.413 179 N HA 0.051 4.733 4.740 -0.097 0.000 0.207 179 N C 0.166 175.819 175.510 0.239 0.000 1.206 179 N CA 0.245 53.353 53.050 0.096 0.000 0.832 179 N CB 0.165 38.677 38.487 0.042 0.000 1.037 179 N HN 0.389 nan 8.380 nan 0.000 0.467 180 M N -0.642 119.131 119.600 0.288 0.000 2.575 180 M HA 0.580 5.002 4.480 -0.097 0.000 0.284 180 M C -1.185 175.326 176.300 0.351 0.000 1.253 180 M CA -1.179 54.293 55.300 0.287 0.000 0.861 180 M CB 2.332 35.085 32.600 0.255 0.000 1.733 180 M HN -0.120 nan 8.290 nan 0.000 0.462 181 F N -0.138 119.893 119.950 0.134 0.000 2.664 181 F HA 0.937 5.405 4.527 -0.097 0.000 0.317 181 F C -1.066 174.646 175.800 -0.146 0.000 1.108 181 F CA -1.342 56.651 58.000 -0.012 0.000 0.957 181 F CB 1.028 39.937 39.000 -0.153 0.000 1.365 181 F HN 1.032 nan 8.300 nan 0.000 0.475 182 c N 1.671 120.162 118.600 -0.182 0.000 2.707 182 c HA 1.023 5.535 4.570 -0.097 0.000 0.313 182 c C -0.680 173.266 174.090 -0.239 0.000 1.209 182 c CA -0.053 55.931 56.329 -0.574 0.000 1.635 182 c CB 0.728 42.502 42.510 -1.226 0.000 2.206 182 c HN 1.618 nan 8.230 nan 0.000 0.485 183 A N 1.956 124.670 122.820 -0.176 0.000 2.517 183 A HA 0.708 4.970 4.320 -0.097 0.000 0.297 183 A C -1.581 176.073 177.584 0.117 0.000 1.050 183 A CA -0.398 51.619 52.037 -0.033 0.000 0.694 183 A CB 0.630 19.596 19.000 -0.057 0.000 1.277 183 A HN 0.898 nan 8.150 nan 0.000 0.400 184 Y N 1.464 121.877 120.300 0.189 0.000 2.326 184 Y HA 0.238 4.730 4.550 -0.097 0.000 0.333 184 Y C 1.640 177.663 175.900 0.204 0.000 1.240 184 Y CA 0.024 58.221 58.100 0.162 0.000 1.365 184 Y CB 1.056 39.571 38.460 0.091 0.000 1.289 184 Y HN 0.712 nan 8.280 nan 0.000 0.548 185 K N 1.267 121.889 120.400 0.370 0.000 2.418 185 K HA -0.035 4.227 4.320 -0.097 0.000 0.195 185 K C -0.005 176.704 176.600 0.182 0.000 1.035 185 K CA 0.167 56.628 56.287 0.290 0.000 1.003 185 K CB 0.029 32.670 32.500 0.236 0.000 0.793 185 K HN 0.599 nan 8.250 nan 0.000 0.494 186 K N 1.398 121.627 120.400 -0.284 0.000 7.008 186 K HA -0.241 4.021 4.320 -0.097 0.000 0.643 186 K C -0.659 175.700 176.600 -0.401 0.000 2.544 186 K CA 0.795 56.759 56.287 -0.538 0.000 1.902 186 K CB 0.139 31.987 32.500 -1.088 0.000 1.909 186 K HN 0.205 nan 8.250 nan 0.000 0.285 187 R N 0.774 121.192 120.500 -0.138 0.000 3.029 187 R HA 0.822 5.104 4.340 -0.097 0.000 0.239 187 R C -0.114 176.327 176.300 0.236 0.000 1.351 187 R CA -0.704 55.458 56.100 0.104 0.000 1.052 187 R CB 1.977 32.309 30.300 0.054 0.000 1.354 187 R HN 0.816 nan 8.270 nan 0.000 0.499 188 G N 0.678 109.600 108.800 0.203 0.000 2.326 188 G HA2 0.250 4.152 3.960 -0.097 0.000 0.478 188 G HA3 0.250 4.152 3.960 -0.097 0.000 0.478 188 G C -2.030 172.961 174.900 0.152 0.000 1.551 188 G CA -0.632 44.576 45.100 0.180 0.000 0.946 188 G HN 0.573 nan 8.290 nan 0.000 0.671 189 D N -0.619 119.854 120.400 0.122 0.000 2.725 189 D HA 0.759 5.341 4.640 -0.097 0.000 0.292 189 D C 0.245 176.613 176.300 0.113 0.000 1.288 189 D CA 0.616 54.685 54.000 0.116 0.000 0.784 189 D CB 1.468 42.316 40.800 0.080 0.000 1.308 189 D HN 1.227 nan 8.370 nan 0.000 0.429 190 A N -0.087 122.803 122.820 0.116 0.000 2.257 190 A HA 0.727 4.989 4.320 -0.097 0.000 0.289 190 A C 0.025 177.658 177.584 0.082 0.000 1.095 190 A CA -0.167 51.931 52.037 0.103 0.000 0.836 190 A CB 0.700 19.756 19.000 0.094 0.000 1.111 190 A HN 0.655 nan 8.150 nan 0.000 0.497 191 c N -1.077 117.577 118.600 0.089 0.000 3.275 191 c HA 0.549 5.061 4.570 -0.097 0.000 0.373 191 c C -0.340 173.820 174.090 0.116 0.000 1.934 191 c CA -0.472 55.918 56.329 0.100 0.000 1.228 191 c CB 1.024 43.596 42.510 0.104 0.000 2.317 191 c HN 0.968 nan 8.230 nan 0.000 0.437 192 E N -0.021 120.259 120.200 0.133 0.000 2.442 192 E HA 0.355 4.647 4.350 -0.097 0.000 0.262 192 E C 1.011 177.691 176.600 0.133 0.000 1.004 192 E CA 1.731 58.217 56.400 0.143 0.000 0.928 192 E CB 0.603 30.403 29.700 0.166 0.000 0.937 192 E HN 1.353 nan 8.360 nan 0.000 0.446 193 G N 4.962 113.847 108.800 0.142 0.000 2.284 193 G HA2 -0.276 3.626 3.960 -0.097 0.000 0.230 193 G HA3 -0.276 3.626 3.960 -0.097 0.000 0.230 193 G C 0.825 175.825 174.900 0.168 0.000 1.021 193 G CA 0.392 45.579 45.100 0.145 0.000 0.619 193 G HN 0.576 nan 8.290 nan 0.000 0.510 194 D N 1.527 122.018 120.400 0.152 0.000 2.234 194 D HA 0.120 4.702 4.640 -0.097 0.000 0.205 194 D C 1.616 178.012 176.300 0.160 0.000 0.962 194 D CA 1.048 55.137 54.000 0.148 0.000 0.855 194 D CB -0.261 40.611 40.800 0.120 0.000 0.951 194 D HN 0.521 nan 8.370 nan 0.000 0.500 195 S N -0.262 115.542 115.700 0.173 0.000 2.599 195 S HA 0.232 4.644 4.470 -0.097 0.000 0.303 195 S C 1.597 176.276 174.600 0.132 0.000 1.267 195 S CA 0.585 58.904 58.200 0.199 0.000 1.055 195 S CB 0.623 64.041 63.200 0.363 0.000 0.790 195 S HN 0.472 nan 8.310 nan 0.000 0.500 196 G N 1.900 110.768 108.800 0.114 0.000 2.179 196 G HA2 -0.175 3.727 3.960 -0.097 0.000 0.260 196 G HA3 -0.175 3.727 3.960 -0.097 0.000 0.260 196 G C 0.437 175.427 174.900 0.150 0.000 0.977 196 G CA 0.040 45.190 45.100 0.083 0.000 0.641 196 G HN 1.209 nan 8.290 nan 0.000 0.533 197 G N 0.232 109.139 108.800 0.178 0.000 2.621 197 G HA2 0.623 4.525 3.960 -0.097 0.000 0.271 197 G HA3 0.623 4.525 3.960 -0.097 0.000 0.271 197 G C -2.295 172.745 174.900 0.233 0.000 1.236 197 G CA -0.424 44.794 45.100 0.196 0.000 0.958 197 G HN 0.303 nan 8.290 nan 0.000 0.512 198 P HA 0.316 nan 4.420 nan 0.000 0.292 198 P C -1.384 176.086 177.300 0.283 0.000 1.283 198 P CA -0.579 62.671 63.100 0.251 0.000 0.835 198 P CB 1.454 33.285 31.700 0.217 0.000 1.017 199 F N 4.932 124.977 119.950 0.159 0.000 2.388 199 F HA 0.456 4.925 4.527 -0.096 0.000 0.358 199 F C -0.636 175.223 175.800 0.100 0.000 1.122 199 F CA -0.708 57.345 58.000 0.089 0.000 1.056 199 F CB 0.773 39.726 39.000 -0.079 0.000 1.155 199 F HN 0.185 nan 8.300 nan 0.000 0.461 200 V N 4.384 124.143 119.914 -0.258 0.000 2.960 200 V HA 0.725 4.787 4.120 -0.097 0.000 0.315 200 V C -0.754 175.295 176.094 -0.075 0.000 1.087 200 V CA -1.009 61.268 62.300 -0.038 0.000 0.982 200 V CB 2.092 33.966 31.823 0.086 0.000 1.039 200 V HN 0.858 nan 8.190 nan 0.000 0.437 201 M N 2.266 121.929 119.600 0.105 0.000 2.572 201 M HA 0.558 4.981 4.480 -0.097 0.000 0.299 201 M C -0.844 175.400 176.300 -0.095 0.000 1.205 201 M CA -0.574 54.741 55.300 0.025 0.000 0.876 201 M CB 2.709 35.311 32.600 0.003 0.000 1.728 201 M HN 0.797 nan 8.290 nan 0.000 0.458 202 K N 0.981 121.086 120.400 -0.491 0.000 2.240 202 K HA 0.407 4.669 4.320 -0.097 0.000 0.271 202 K C 0.107 176.474 176.600 -0.389 0.000 1.018 202 K CA -0.202 55.579 56.287 -0.845 0.000 0.874 202 K CB 1.693 33.240 32.500 -1.588 0.000 1.098 202 K HN 0.748 nan 8.250 nan 0.000 0.458 203 S N 3.503 119.091 115.700 -0.187 0.000 2.110 203 S HA -0.160 4.252 4.470 -0.097 0.000 0.152 203 S C 0.779 175.291 174.600 -0.147 0.000 1.404 203 S CA 1.210 59.348 58.200 -0.103 0.000 2.390 203 S CB -0.434 62.795 63.200 0.048 0.000 0.276 203 S HN 1.039 nan 8.310 nan 0.000 0.349 204 N N 0.602 119.293 118.700 -0.015 0.000 2.300 204 N HA -0.391 4.291 4.740 -0.097 0.000 0.235 204 N C -0.075 175.427 175.510 -0.013 0.000 1.305 204 N CA 1.316 54.368 53.050 0.003 0.000 0.781 204 N CB -1.707 36.806 38.487 0.043 0.000 1.217 204 N HN 0.710 nan 8.380 nan 0.000 0.603 205 N N -2.013 116.651 118.700 -0.059 0.000 2.863 205 N HA -0.196 4.486 4.740 -0.097 0.000 0.245 205 N C -0.694 174.737 175.510 -0.132 0.000 1.001 205 N CA 1.575 54.563 53.050 -0.103 0.000 0.901 205 N CB -0.716 37.736 38.487 -0.059 0.000 1.124 205 N HN 0.575 nan 8.380 nan 0.000 0.582 206 R N -0.744 119.694 120.500 -0.104 0.000 2.573 206 R HA 0.445 4.727 4.340 -0.097 0.000 0.272 206 R C -0.589 175.528 176.300 -0.304 0.000 1.009 206 R CA -0.511 55.495 56.100 -0.156 0.000 1.059 206 R CB 0.644 30.814 30.300 -0.217 0.000 1.112 206 R HN 0.081 nan 8.270 nan 0.000 0.517 207 W N 1.196 122.316 121.300 -0.301 0.000 2.390 207 W HA 0.302 4.908 4.660 -0.090 0.000 0.312 207 W C -0.597 175.532 176.519 -0.650 0.000 1.123 207 W CA -0.083 57.051 57.345 -0.352 0.000 1.202 207 W CB 0.551 29.760 29.460 -0.418 0.000 1.251 207 W HN 0.380 nan 8.180 nan 0.000 0.511 208 Y N 1.318 121.598 120.300 -0.033 0.000 2.409 208 Y HA 0.239 4.732 4.550 -0.095 0.000 0.339 208 Y C 0.217 176.084 175.900 -0.055 0.000 1.033 208 Y CA -1.281 56.779 58.100 -0.067 0.000 1.094 208 Y CB 1.798 40.229 38.460 -0.049 0.000 1.210 208 Y HN 0.317 nan 8.280 nan 0.000 0.456 209 Q N 3.475 123.328 119.800 0.089 0.000 2.377 209 Q HA 0.215 4.497 4.340 -0.097 0.000 0.249 209 Q C -0.009 176.122 176.000 0.218 0.000 1.005 209 Q CA -0.454 55.411 55.803 0.103 0.000 0.912 209 Q CB 0.645 29.407 28.738 0.041 0.000 1.223 209 Q HN 0.760 nan 8.270 nan 0.000 0.459 210 M N 2.000 121.768 119.600 0.279 0.000 2.435 210 M HA 0.261 4.683 4.480 -0.097 0.000 0.265 210 M C 0.776 177.286 176.300 0.350 0.000 1.104 210 M CA 0.587 56.038 55.300 0.251 0.000 1.140 210 M CB -0.109 32.596 32.600 0.176 0.000 1.372 210 M HN 0.577 nan 8.290 nan 0.000 0.456 211 G N 0.452 109.549 108.800 0.496 0.000 2.642 211 G HA2 0.727 4.629 3.960 -0.097 0.000 0.293 211 G HA3 0.727 4.629 3.960 -0.097 0.000 0.293 211 G C -1.315 173.818 174.900 0.389 0.000 1.341 211 G CA -0.622 44.742 45.100 0.441 0.000 0.916 211 G HN 0.140 nan 8.290 nan 0.000 0.474 212 I N 0.927 121.690 120.570 0.322 0.000 2.406 212 I HA 0.232 4.344 4.170 -0.097 0.000 0.290 212 I C 0.103 176.387 176.117 0.279 0.000 0.999 212 I CA -1.055 60.419 61.300 0.291 0.000 1.124 212 I CB 2.173 40.301 38.000 0.214 0.000 1.289 212 I HN 0.085 nan 8.210 nan 0.000 0.441 213 V N 5.297 125.377 119.914 0.277 0.000 2.506 213 V HA -0.091 3.971 4.120 -0.097 0.000 0.296 213 V C 0.976 177.073 176.094 0.006 0.000 1.004 213 V CA 0.864 63.175 62.300 0.019 0.000 1.150 213 V CB 0.599 32.493 31.823 0.119 0.000 0.911 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.090 120.682 115.700 -0.179 0.000 2.979 214 S HA 0.332 4.744 4.470 -0.097 0.000 0.243 214 S C -0.042 174.634 174.600 0.127 0.000 1.036 214 S CA 0.001 58.259 58.200 0.097 0.000 0.846 214 S CB 0.508 63.772 63.200 0.107 0.000 0.806 214 S HN 0.884 nan 8.310 nan 0.000 0.568 215 W N -0.213 121.034 121.300 -0.087 0.000 3.066 215 W HA 0.644 5.246 4.660 -0.097 0.000 0.330 215 W C -0.704 175.831 176.519 0.027 0.000 1.253 215 W CA -0.744 56.560 57.345 -0.068 0.000 1.187 215 W CB 0.362 29.754 29.460 -0.113 0.000 1.434 215 W HN 0.391 nan 8.180 nan 0.000 0.572 216 G N 0.452 109.451 108.800 0.331 0.000 2.677 216 G HA2 0.518 4.420 3.960 -0.097 0.000 0.291 216 G HA3 0.518 4.420 3.960 -0.097 0.000 0.291 216 G C -1.901 173.212 174.900 0.354 0.000 1.435 216 G CA -0.802 44.470 45.100 0.288 0.000 0.826 216 G HN 0.479 nan 8.290 nan 0.000 0.491 220 c N 1.184 119.829 118.600 0.075 0.000 3.074 220 c HA 0.742 5.254 4.570 -0.097 0.000 0.224 220 c C 0.057 174.180 174.090 0.056 0.000 1.988 220 c CA -0.681 55.691 56.329 0.072 0.000 1.470 220 c CB -1.434 41.132 42.510 0.094 0.000 2.762 220 c HN 0.578 nan 8.230 nan 0.000 0.502 221 R N 0.156 120.651 120.500 -0.008 0.000 2.739 221 R HA 0.205 4.487 4.340 -0.097 0.000 0.266 221 R C -2.143 174.120 176.300 -0.062 0.000 1.044 221 R CA -0.537 55.553 56.100 -0.016 0.000 0.885 221 R CB 0.679 30.977 30.300 -0.005 0.000 1.260 221 R HN 0.145 nan 8.270 nan 0.000 0.477 222 D N 0.177 120.553 120.400 -0.041 0.000 2.414 222 D HA 0.336 4.918 4.640 -0.097 0.000 0.242 222 D C 1.397 177.647 176.300 -0.083 0.000 1.129 222 D CA 1.651 55.616 54.000 -0.058 0.000 0.885 222 D CB 0.477 41.268 40.800 -0.015 0.000 1.198 222 D HN 0.752 nan 8.370 nan 0.000 0.437 223 G N 0.605 109.326 108.800 -0.132 0.000 2.189 223 G HA2 -0.270 3.632 3.960 -0.097 0.000 0.267 223 G HA3 -0.270 3.632 3.960 -0.097 0.000 0.267 223 G C 0.347 175.121 174.900 -0.209 0.000 0.975 223 G CA 0.331 45.374 45.100 -0.095 0.000 0.644 223 G HN 0.391 nan 8.290 nan 0.000 0.537 224 K N -0.784 119.377 120.400 -0.398 0.000 2.238 224 K HA 0.795 5.057 4.320 -0.097 0.000 0.239 224 K C -0.779 175.338 176.600 -0.805 0.000 0.987 224 K CA -0.650 55.448 56.287 -0.314 0.000 0.857 224 K CB 1.569 34.020 32.500 -0.081 0.000 1.154 224 K HN 0.203 nan 8.250 nan 0.000 0.439 225 Y N -1.675 118.637 120.300 0.019 0.000 2.588 225 Y HA 0.429 4.920 4.550 -0.097 0.000 0.343 225 Y C 0.654 176.391 175.900 -0.272 0.000 1.065 225 Y CA -1.164 56.849 58.100 -0.145 0.000 1.038 225 Y CB 1.956 40.240 38.460 -0.294 0.000 1.297 225 Y HN 0.677 nan 8.280 nan 0.000 0.467 226 G N 0.858 109.567 108.800 -0.151 0.000 2.420 226 G HA2 0.513 4.415 3.960 -0.097 0.000 0.284 226 G HA3 0.513 4.415 3.960 -0.097 0.000 0.284 226 G C -1.543 172.846 174.900 -0.852 0.000 1.177 226 G CA -0.203 44.678 45.100 -0.365 0.000 0.841 226 G HN 0.325 nan 8.290 nan 0.000 0.527 227 F N -0.044 119.321 119.950 -0.976 0.000 2.480 227 F HA 0.574 5.043 4.527 -0.097 0.000 0.329 227 F C -0.517 174.569 175.800 -1.190 0.000 1.091 227 F CA -0.416 56.938 58.000 -1.077 0.000 0.972 227 F CB 2.198 40.176 39.000 -1.702 0.000 1.150 227 F HN 0.315 nan 8.300 nan 0.000 0.467 228 Y N -0.112 119.792 120.300 -0.661 0.000 2.477 228 Y HA 0.401 4.892 4.550 -0.098 0.000 0.347 228 Y C 0.094 175.735 175.900 -0.432 0.000 0.981 228 Y CA -1.384 56.331 58.100 -0.640 0.000 1.033 228 Y CB 1.765 39.454 38.460 -1.285 0.000 1.245 228 Y HN 0.429 nan 8.280 nan 0.000 0.455 229 T N 2.577 117.134 114.554 0.006 0.000 2.888 229 T HA -0.042 4.250 4.350 -0.097 0.000 0.301 229 T C -0.188 174.661 174.700 0.250 0.000 1.001 229 T CA -0.068 62.115 62.100 0.139 0.000 1.147 229 T CB -0.072 68.896 68.868 0.167 0.000 0.931 229 T HN 0.471 nan 8.240 nan 0.000 0.541 230 H N 4.163 123.379 119.070 0.243 0.000 3.109 230 H HA 0.184 4.682 4.556 -0.096 0.000 0.266 230 H C 0.998 176.486 175.328 0.267 0.000 1.334 230 H CA -0.564 55.703 56.048 0.364 0.000 1.456 230 H CB -0.085 29.861 29.762 0.306 0.000 1.587 230 H HN 0.396 nan 8.280 nan 0.000 0.500 231 V N 5.806 125.993 119.914 0.455 0.000 2.287 231 V HA -0.294 3.768 4.120 -0.097 0.000 0.248 231 V C 2.215 178.524 176.094 0.359 0.000 1.053 231 V CA 1.908 64.424 62.300 0.360 0.000 1.027 231 V CB -0.888 31.118 31.823 0.305 0.000 0.646 231 V HN 0.588 nan 8.190 nan 0.000 0.447 232 F N 1.617 121.772 119.950 0.342 0.000 2.126 232 F HA -0.163 4.306 4.527 -0.097 0.000 0.299 232 F C 2.528 178.437 175.800 0.181 0.000 1.096 232 F CA 1.599 59.746 58.000 0.244 0.000 1.255 232 F CB -0.304 38.834 39.000 0.230 0.000 0.997 232 F HN 0.023 nan 8.300 nan 0.000 0.479 233 R N 0.223 120.707 120.500 -0.026 0.000 2.285 233 R HA -0.033 4.249 4.340 -0.097 0.000 0.213 233 R C 1.411 177.616 176.300 -0.159 0.000 1.068 233 R CA 0.940 56.875 56.100 -0.276 0.000 1.004 233 R CB -0.488 29.610 30.300 -0.336 0.000 0.873 233 R HN 0.388 nan 8.270 nan 0.000 0.467 234 L N -0.096 121.114 121.223 -0.022 0.000 2.808 234 L HA 0.176 4.458 4.340 -0.097 0.000 0.246 234 L C 1.992 178.935 176.870 0.121 0.000 1.153 234 L CA -0.103 54.795 54.840 0.096 0.000 0.956 234 L CB 0.087 42.255 42.059 0.182 0.000 1.270 234 L HN -0.036 nan 8.230 nan 0.000 0.528 235 K N 0.961 121.324 120.400 -0.061 0.000 2.160 235 K HA -0.197 4.065 4.320 -0.097 0.000 0.206 235 K C 1.851 178.431 176.600 -0.033 0.000 1.047 235 K CA 1.277 57.531 56.287 -0.055 0.000 0.930 235 K CB 0.293 32.698 32.500 -0.158 0.000 0.720 235 K HN 0.147 nan 8.250 nan 0.000 0.450 236 K N -0.273 120.104 120.400 -0.037 0.000 2.057 236 K HA -0.184 4.078 4.320 -0.097 0.000 0.206 236 K C 1.766 178.388 176.600 0.037 0.000 1.050 236 K CA 1.311 57.591 56.287 -0.012 0.000 0.935 236 K CB -0.952 31.537 32.500 -0.017 0.000 0.715 236 K HN 0.373 nan 8.250 nan 0.000 0.439 237 W N 2.402 123.680 121.300 -0.037 0.000 2.363 237 W HA -0.073 4.528 4.660 -0.098 0.000 0.296 237 W C 1.778 178.255 176.519 -0.070 0.000 1.212 237 W CA 1.063 58.385 57.345 -0.038 0.000 1.260 237 W CB -0.335 29.145 29.460 0.034 0.000 1.131 237 W HN -0.047 nan 8.180 nan 0.000 0.530 238 I N 0.632 121.108 120.570 -0.157 0.000 2.127 238 I HA -0.401 3.711 4.170 -0.097 0.000 0.241 238 I C 2.715 178.548 176.117 -0.474 0.000 1.075 238 I CA 1.939 62.996 61.300 -0.404 0.000 1.334 238 I CB -0.883 37.047 38.000 -0.118 0.000 1.040 238 I HN 0.070 nan 8.210 nan 0.000 0.405 239 Q N 0.524 120.157 119.800 -0.280 0.000 2.045 239 Q HA -0.319 3.963 4.340 -0.097 0.000 0.206 239 Q C 2.278 178.097 176.000 -0.302 0.000 0.991 239 Q CA 2.134 57.790 55.803 -0.246 0.000 0.851 239 Q CB -0.238 28.417 28.738 -0.137 0.000 0.911 239 Q HN 0.377 nan 8.270 nan 0.000 0.418 240 K N 0.350 120.577 120.400 -0.289 0.000 2.001 240 K HA -0.210 4.052 4.320 -0.097 0.000 0.214 240 K C 2.090 178.451 176.600 -0.398 0.000 1.050 240 K CA 1.825 57.940 56.287 -0.288 0.000 0.934 240 K CB -0.497 31.871 32.500 -0.220 0.000 0.718 240 K HN 0.207 nan 8.250 nan 0.000 0.443 241 V N 0.685 120.247 119.914 -0.587 0.000 2.392 241 V HA -0.218 3.844 4.120 -0.097 0.000 0.249 241 V C 1.970 177.751 176.094 -0.523 0.000 1.059 241 V CA 1.952 63.908 62.300 -0.572 0.000 1.051 241 V CB -0.330 30.986 31.823 -0.845 0.000 0.658 241 V HN 0.408 nan 8.190 nan 0.000 0.455 242 I N 1.785 121.951 120.570 -0.675 0.000 2.252 242 I HA -0.159 3.953 4.170 -0.097 0.000 0.245 242 I C 2.454 178.394 176.117 -0.296 0.000 1.102 242 I CA 1.944 62.849 61.300 -0.659 0.000 1.385 242 I CB -0.616 36.890 38.000 -0.823 0.000 1.064 242 I HN 0.568 nan 8.210 nan 0.000 0.414 243 D N 0.674 120.904 120.400 -0.284 0.000 2.144 243 D HA -0.324 4.258 4.640 -0.097 0.000 0.199 243 D C 2.002 178.164 176.300 -0.229 0.000 0.984 243 D CA 1.409 55.289 54.000 -0.200 0.000 0.834 243 D CB -0.542 40.154 40.800 -0.174 0.000 0.955 243 D HN 0.520 nan 8.370 nan 0.000 0.465 244 Q N -0.930 118.647 119.800 -0.373 0.000 2.354 244 Q HA 0.011 4.293 4.340 -0.097 0.000 0.203 244 Q C 0.342 175.943 176.000 -0.664 0.000 0.933 244 Q CA 0.422 55.881 55.803 -0.574 0.000 0.901 244 Q CB -0.031 28.201 28.738 -0.843 0.000 1.007 244 Q HN 0.338 nan 8.270 nan 0.000 0.495 245 F N -0.088 119.848 119.950 -0.022 0.000 2.735 245 F HA 0.507 4.976 4.527 -0.096 0.000 0.304 245 F C 0.927 176.847 175.800 0.199 0.000 1.119 245 F CA 0.190 58.250 58.000 0.100 0.000 1.280 245 F CB 1.271 40.359 39.000 0.147 0.000 0.994 245 F HN 0.257 nan 8.300 nan 0.000 0.520 246 G N 0.833 109.780 108.800 0.246 0.000 2.541 246 G HA2 0.077 3.979 3.960 -0.097 0.000 0.208 246 G HA3 0.077 3.979 3.960 -0.097 0.000 0.208 246 G C -0.586 174.488 174.900 0.290 0.000 1.191 246 G CA -0.133 45.117 45.100 0.249 0.000 1.217 246 G HN 0.467 nan 8.290 nan 0.000 0.566 247 E N 0.000 120.498 120.200 0.497 0.000 2.725 247 E HA 0.000 4.292 4.350 -0.097 0.000 0.291 247 E CA 0.000 56.745 56.400 0.574 0.000 0.976 247 E CB 0.000 29.822 29.700 0.203 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440