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 1tmu_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 ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.154 176.117 0.062 0.000 1.063 16 I CA 0.000 61.337 61.300 0.062 0.000 1.566 16 I CB 0.000 38.021 38.000 0.035 0.000 1.214 17 V N 6.213 126.169 119.914 0.069 0.000 2.461 17 V HA 0.338 4.458 4.120 0.000 0.000 0.275 17 V C 0.958 177.094 176.094 0.070 0.000 1.047 17 V CA -0.100 62.239 62.300 0.065 0.000 0.955 17 V CB 0.943 32.803 31.823 0.062 0.000 0.988 17 V HN 0.859 nan 8.190 nan 0.000 0.471 18 E N 1.743 121.980 120.200 0.062 0.000 2.694 18 E HA -0.172 4.178 4.350 0.000 0.000 0.272 18 E C 0.588 177.227 176.600 0.065 0.000 1.040 18 E CA 0.900 57.337 56.400 0.063 0.000 0.809 18 E CB -1.236 28.506 29.700 0.070 0.000 1.389 18 E HN 0.979 nan 8.360 nan 0.000 0.413 19 G N -0.058 108.774 108.800 0.053 0.000 2.736 19 G HA2 0.700 4.660 3.960 0.000 0.000 0.229 19 G HA3 0.700 4.660 3.960 0.000 0.000 0.229 19 G C -0.039 174.879 174.900 0.031 0.000 1.380 19 G CA 0.378 45.504 45.100 0.044 0.000 1.040 19 G HN 0.255 nan 8.290 nan 0.000 0.568 20 S N -1.248 114.462 115.700 0.018 0.000 2.661 20 S HA 0.524 4.994 4.470 0.000 0.000 0.285 20 S C -1.582 173.020 174.600 0.004 0.000 1.138 20 S CA -0.889 57.320 58.200 0.015 0.000 0.855 20 S CB 2.013 65.224 63.200 0.019 0.000 1.136 20 S HN 0.401 nan 8.310 nan 0.000 0.484 21 D N 1.277 121.686 120.400 0.013 0.000 2.414 21 D HA 0.523 5.163 4.640 0.000 0.000 0.242 21 D C 0.447 176.765 176.300 0.031 0.000 1.129 21 D CA 0.268 54.279 54.000 0.019 0.000 0.885 21 D CB 1.155 41.986 40.800 0.052 0.000 1.198 21 D HN 0.788 nan 8.370 nan 0.000 0.437 22 A N 2.573 125.417 122.820 0.039 0.000 2.296 22 A HA 0.282 4.602 4.320 0.000 0.000 0.264 22 A C 0.434 178.067 177.584 0.081 0.000 1.097 22 A CA -0.352 51.701 52.037 0.027 0.000 0.811 22 A CB 0.446 19.428 19.000 -0.030 0.000 1.072 22 A HN 0.548 nan 8.150 nan 0.000 0.495 23 E N 0.033 120.216 120.200 -0.029 0.000 2.280 23 E HA 0.352 4.702 4.350 0.000 0.000 0.261 23 E C -0.517 175.963 176.600 -0.199 0.000 1.088 23 E CA -0.845 55.501 56.400 -0.089 0.000 0.915 23 E CB 0.747 30.399 29.700 -0.079 0.000 1.141 23 E HN 0.444 nan 8.360 nan 0.000 0.433 24 I N 1.812 122.216 120.570 -0.277 0.000 2.598 24 I HA -0.004 4.166 4.170 0.000 0.000 0.284 24 I C 1.385 177.427 176.117 -0.125 0.000 1.140 24 I CA 1.056 62.188 61.300 -0.279 0.000 1.420 24 I CB -0.293 37.584 38.000 -0.206 0.000 1.387 24 I HN 0.937 nan 8.210 nan 0.000 0.553 25 G N 5.643 114.399 108.800 -0.074 0.000 2.153 25 G HA2 -0.342 3.618 3.960 0.000 0.000 0.252 25 G HA3 -0.342 3.618 3.960 0.000 0.000 0.252 25 G C 1.003 175.744 174.900 -0.265 0.000 0.994 25 G CA 0.640 45.678 45.100 -0.103 0.000 0.698 25 G HN 0.631 nan 8.290 nan 0.000 0.521 26 M N -0.268 119.165 119.600 -0.278 0.000 2.319 26 M HA 0.160 4.640 4.480 0.000 0.000 0.265 26 M C 0.806 176.738 176.300 -0.613 0.000 1.068 26 M CA 1.660 56.747 55.300 -0.355 0.000 1.118 26 M CB 0.250 32.695 32.600 -0.258 0.000 1.395 26 M HN 0.153 nan 8.290 nan 0.000 0.435 27 S N 0.358 115.641 115.700 -0.695 0.000 2.317 27 S HA 0.278 4.748 4.470 0.000 0.000 0.144 27 S C -2.071 171.917 174.600 -1.020 0.000 1.660 27 S CA -0.933 56.599 58.200 -1.114 0.000 1.273 27 S CB 0.992 63.818 63.200 -0.623 0.000 1.330 27 S HN 0.229 nan 8.310 nan 0.000 0.395 28 P HA 0.010 nan 4.420 nan 0.000 0.234 28 P C 0.643 177.740 177.300 -0.338 0.000 1.167 28 P CA 0.503 63.270 63.100 -0.554 0.000 0.763 28 P CB -0.241 31.209 31.700 -0.417 0.000 0.835 29 W N -1.078 120.206 121.300 -0.026 0.000 3.211 29 W HA 0.398 5.058 4.660 0.000 0.000 0.292 29 W C 0.626 177.174 176.519 0.048 0.000 1.268 29 W CA -0.553 56.795 57.345 0.005 0.000 1.702 29 W CB -1.341 28.115 29.460 -0.006 0.000 1.092 29 W HN -0.172 nan 8.180 nan 0.000 0.643 30 Q N 2.351 122.197 119.800 0.077 0.000 2.274 30 Q HA 0.275 4.615 4.340 0.000 0.000 0.280 30 Q C -0.723 175.423 176.000 0.243 0.000 1.047 30 Q CA 0.354 56.244 55.803 0.145 0.000 0.907 30 Q CB 0.834 29.541 28.738 -0.051 0.000 1.171 30 Q HN 0.122 nan 8.270 nan 0.000 0.381 31 V N 5.342 125.437 119.914 0.302 0.000 2.864 31 V HA 0.491 4.611 4.120 0.000 0.000 0.314 31 V C -0.444 175.868 176.094 0.362 0.000 1.073 31 V CA -0.958 61.517 62.300 0.291 0.000 0.956 31 V CB 2.119 34.082 31.823 0.233 0.000 1.023 31 V HN 0.936 nan 8.190 nan 0.000 0.435 32 M N 4.018 123.762 119.600 0.240 0.000 2.227 32 M HA 0.518 4.998 4.480 0.000 0.000 0.335 32 M C -1.535 174.848 176.300 0.139 0.000 1.053 32 M CA -0.608 54.786 55.300 0.156 0.000 0.973 32 M CB 1.221 33.678 32.600 -0.238 0.000 1.623 32 M HN 0.525 nan 8.290 nan 0.000 0.434 33 L N 5.815 127.138 121.223 0.167 0.000 2.283 33 L HA 0.359 4.699 4.340 0.000 0.000 0.287 33 L C -1.424 175.554 176.870 0.180 0.000 1.073 33 L CA -0.069 54.860 54.840 0.147 0.000 0.822 33 L CB 0.431 42.559 42.059 0.116 0.000 1.186 33 L HN 0.673 nan 8.230 nan 0.000 0.436 34 F N 4.732 124.674 119.950 -0.013 0.000 2.520 34 F HA 0.483 5.010 4.527 0.000 0.000 0.322 34 F C 0.445 176.230 175.800 -0.025 0.000 1.103 34 F CA -0.661 57.319 58.000 -0.034 0.000 0.926 34 F CB 1.285 40.252 39.000 -0.056 0.000 1.154 34 F HN 0.371 nan 8.300 nan 0.000 0.453 35 R N 1.297 121.462 120.500 -0.558 0.000 2.696 35 R HA 0.389 4.729 4.340 0.000 0.000 0.218 35 R C -0.376 175.671 176.300 -0.422 0.000 1.202 35 R CA -0.509 55.349 56.100 -0.403 0.000 1.043 35 R CB 0.604 30.667 30.300 -0.395 0.000 1.292 35 R HN 0.642 nan 8.270 nan 0.000 0.521 36 S N 2.132 117.757 115.700 -0.126 0.000 2.528 36 S HA 0.203 4.673 4.470 0.000 0.000 0.277 36 S C -1.998 172.537 174.600 -0.108 0.000 1.297 36 S CA -0.989 57.145 58.200 -0.109 0.000 1.052 36 S CB 0.821 63.980 63.200 -0.068 0.000 0.917 36 S HN 0.283 nan 8.310 nan 0.000 0.492 37 P HA 0.162 nan 4.420 nan 0.000 0.274 37 P C -0.736 176.443 177.300 -0.202 0.000 1.231 37 P CA -0.485 62.545 63.100 -0.116 0.000 0.790 37 P CB 0.332 31.978 31.700 -0.091 0.000 0.951 38 Q N 1.194 120.868 119.800 -0.209 0.000 2.242 38 Q HA 0.088 4.428 4.340 0.000 0.000 0.284 38 Q C 0.186 175.936 176.000 -0.416 0.000 1.130 38 Q CA 1.013 56.583 55.803 -0.388 0.000 0.940 38 Q CB 0.083 28.778 28.738 -0.072 0.000 1.146 38 Q HN 0.415 nan 8.270 nan 0.000 0.388 39 E N 2.656 122.427 120.200 -0.714 0.000 2.390 39 E HA 0.254 4.604 4.350 0.000 0.000 0.280 39 E C -1.633 174.748 176.600 -0.365 0.000 0.992 39 E CA -0.740 55.444 56.400 -0.361 0.000 0.790 39 E CB 1.333 30.895 29.700 -0.231 0.000 1.248 39 E HN 0.462 nan 8.360 nan 0.000 0.447 40 L N 5.921 127.110 121.223 -0.057 0.000 2.361 40 L HA 0.219 4.559 4.340 0.000 0.000 0.278 40 L C 0.059 176.946 176.870 0.030 0.000 1.113 40 L CA 0.083 54.965 54.840 0.071 0.000 0.849 40 L CB 0.631 42.748 42.059 0.098 0.000 1.155 40 L HN 0.879 nan 8.230 nan 0.000 0.452 41 L N 4.709 125.956 121.223 0.039 0.000 2.200 41 L HA 0.127 4.468 4.340 0.000 0.000 0.200 41 L C 0.400 177.317 176.870 0.079 0.000 1.072 41 L CA 0.610 55.470 54.840 0.034 0.000 0.787 41 L CB 0.471 42.540 42.059 0.016 0.000 0.957 41 L HN 0.676 nan 8.230 nan 0.000 0.459 42 c N -2.723 115.943 118.600 0.110 0.000 3.253 42 c HA 0.570 5.140 4.570 0.000 0.000 0.362 42 c C 0.037 174.245 174.090 0.198 0.000 1.487 42 c CA -0.921 55.487 56.329 0.132 0.000 1.179 42 c CB 0.865 43.412 42.510 0.061 0.000 1.660 42 c HN 0.386 nan 8.230 nan 0.000 0.438 43 G N 0.020 108.945 108.800 0.209 0.000 2.461 43 G HA2 0.847 4.807 3.960 0.000 0.000 0.329 43 G HA3 0.847 4.807 3.960 0.000 0.000 0.329 43 G C -0.711 174.311 174.900 0.203 0.000 1.170 43 G CA 0.519 45.775 45.100 0.261 0.000 0.935 43 G HN 1.498 nan 8.290 nan 0.000 0.492 44 A N -0.411 122.549 122.820 0.232 0.000 2.529 44 A HA 0.872 5.192 4.320 0.000 0.000 0.296 44 A C -0.669 177.057 177.584 0.236 0.000 1.205 44 A CA -0.434 51.730 52.037 0.210 0.000 0.671 44 A CB 1.435 20.552 19.000 0.195 0.000 1.301 44 A HN 1.369 nan 8.150 nan 0.000 0.450 45 S N -0.878 114.962 115.700 0.234 0.000 2.541 45 S HA 0.591 5.061 4.470 0.000 0.000 0.280 45 S C -1.720 173.028 174.600 0.247 0.000 1.112 45 S CA -0.402 57.951 58.200 0.255 0.000 0.925 45 S CB 1.174 64.501 63.200 0.212 0.000 1.067 45 S HN 1.260 nan 8.310 nan 0.000 0.479 46 L N 6.551 127.936 121.223 0.270 0.000 2.268 46 L HA 0.536 4.876 4.340 0.000 0.000 0.289 46 L C 0.540 177.533 176.870 0.205 0.000 1.064 46 L CA 0.085 55.071 54.840 0.244 0.000 0.824 46 L CB 0.409 42.607 42.059 0.232 0.000 1.202 46 L HN 0.777 nan 8.230 nan 0.000 0.433 47 I N 1.594 122.291 120.570 0.211 0.000 3.956 47 I HA 0.416 4.586 4.170 0.000 0.000 0.333 47 I C 0.439 176.664 176.117 0.180 0.000 1.302 47 I CA 0.292 61.686 61.300 0.157 0.000 1.122 47 I CB -0.168 37.914 38.000 0.137 0.000 1.013 47 I HN 0.624 nan 8.210 nan 0.000 0.405 48 S N 0.895 116.752 115.700 0.262 0.000 2.636 48 S HA 0.052 4.522 4.470 0.000 0.000 0.266 48 S C -0.316 174.529 174.600 0.407 0.000 1.116 48 S CA 0.017 58.409 58.200 0.320 0.000 0.893 48 S CB 0.404 63.789 63.200 0.308 0.000 1.171 48 S HN 0.335 nan 8.310 nan 0.000 0.482 49 D N 0.048 120.667 120.400 0.363 0.000 2.355 49 D HA 0.137 4.777 4.640 0.000 0.000 0.218 49 D C 1.082 177.450 176.300 0.114 0.000 1.004 49 D CA 0.230 54.364 54.000 0.223 0.000 0.880 49 D CB -0.074 40.647 40.800 -0.132 0.000 0.911 49 D HN 0.399 nan 8.370 nan 0.000 0.528 50 R N -1.163 119.402 120.500 0.108 0.000 2.549 50 R HA 0.183 4.523 4.340 0.000 0.000 0.344 50 R C -0.888 175.197 176.300 -0.359 0.000 0.979 50 R CA -0.190 55.831 56.100 -0.132 0.000 1.140 50 R CB 0.542 30.715 30.300 -0.210 0.000 1.377 50 R HN 0.083 nan 8.270 nan 0.000 0.541 51 W N -0.084 121.284 121.300 0.113 0.000 2.883 51 W HA 0.497 5.158 4.660 0.000 0.000 0.335 51 W C -0.484 176.115 176.519 0.133 0.000 1.083 51 W CA -0.705 56.711 57.345 0.118 0.000 1.233 51 W CB 1.758 31.275 29.460 0.094 0.000 1.412 51 W HN -0.407 nan 8.180 nan 0.000 0.490 52 V N 3.889 124.043 119.914 0.400 0.000 2.769 52 V HA 0.529 4.649 4.120 0.000 0.000 0.312 52 V C -1.028 175.254 176.094 0.312 0.000 1.061 52 V CA -1.072 61.409 62.300 0.302 0.000 0.931 52 V CB 1.931 33.891 31.823 0.228 0.000 1.010 52 V HN 0.378 nan 8.190 nan 0.000 0.433 53 L N 3.081 124.460 121.223 0.260 0.000 2.334 53 L HA 0.941 5.281 4.340 0.000 0.000 0.273 53 L C -0.155 176.842 176.870 0.212 0.000 1.013 53 L CA 0.703 55.692 54.840 0.248 0.000 0.816 53 L CB 2.130 44.323 42.059 0.222 0.000 1.278 53 L HN 0.887 nan 8.230 nan 0.000 0.431 54 T N 2.199 116.868 114.554 0.192 0.000 2.661 54 T HA 0.774 5.124 4.350 0.000 0.000 0.305 54 T C -1.651 173.098 174.700 0.081 0.000 1.441 54 T CA -0.018 62.161 62.100 0.132 0.000 0.999 54 T CB 0.835 69.771 68.868 0.113 0.000 1.650 54 T HN 0.927 nan 8.240 nan 0.000 0.489 55 A N 0.655 123.466 122.820 -0.014 0.000 2.309 55 A HA 0.759 5.079 4.320 0.000 0.000 0.298 55 A C 1.451 178.911 177.584 -0.206 0.000 1.165 55 A CA 0.241 52.215 52.037 -0.106 0.000 0.821 55 A CB 0.485 19.363 19.000 -0.203 0.000 1.102 55 A HN 1.293 nan 8.150 nan 0.000 0.500 56 A N 1.348 123.987 122.820 -0.302 0.000 1.933 56 A HA -0.161 4.159 4.320 0.000 0.000 0.218 56 A C 1.779 179.181 177.584 -0.304 0.000 1.175 56 A CA 1.746 53.522 52.037 -0.434 0.000 0.628 56 A CB -1.052 17.301 19.000 -1.078 0.000 0.814 56 A HN 1.121 nan 8.150 nan 0.000 0.444 57 H N -1.592 117.338 119.070 -0.233 0.000 2.560 57 H HA -0.095 4.461 4.556 0.000 0.000 0.283 57 H C 1.579 176.924 175.328 0.028 0.000 1.028 57 H CA 1.312 57.372 56.048 0.021 0.000 1.221 57 H CB -0.598 29.252 29.762 0.147 0.000 1.363 57 H HN 0.440 nan 8.280 nan 0.000 0.594 58 c N 1.039 119.487 118.600 -0.253 0.000 2.485 58 c HA 0.241 4.811 4.570 0.000 0.000 0.277 58 c C 1.489 175.561 174.090 -0.030 0.000 1.376 58 c CA -0.285 55.959 56.329 -0.142 0.000 1.759 58 c CB -0.501 41.913 42.510 -0.159 0.000 1.970 58 c HN 0.354 nan 8.230 nan 0.000 0.509 59 L N 0.108 121.313 121.223 -0.029 0.000 2.358 59 L HA 0.358 4.698 4.340 0.000 0.000 0.268 59 L C 0.480 177.355 176.870 0.009 0.000 1.032 59 L CA -0.081 54.755 54.840 -0.007 0.000 0.805 59 L CB 0.784 42.840 42.059 -0.005 0.000 1.253 59 L HN -0.031 nan 8.230 nan 0.000 0.452 60 T N -0.450 114.084 114.554 -0.033 0.000 2.847 60 T HA 0.073 4.423 4.350 0.000 0.000 0.279 60 T C 0.871 175.548 174.700 -0.039 0.000 0.984 60 T CA -0.485 61.592 62.100 -0.038 0.000 0.988 60 T CB 1.286 70.132 68.868 -0.037 0.000 1.040 60 T HN 0.537 nan 8.240 nan 0.000 0.528 61 E N 1.216 121.387 120.200 -0.049 0.000 2.085 61 E HA -0.120 4.230 4.350 0.000 0.000 0.194 61 E C 1.783 178.362 176.600 -0.034 0.000 0.994 61 E CA 1.104 57.475 56.400 -0.048 0.000 0.801 61 E CB -0.089 29.570 29.700 -0.067 0.000 0.743 61 E HN 0.406 nan 8.360 nan 0.000 0.453 62 N N 1.116 119.795 118.700 -0.034 0.000 2.571 62 N HA -0.085 4.655 4.740 0.000 0.000 0.189 62 N C 0.128 175.624 175.510 -0.024 0.000 1.154 62 N CA 0.662 53.695 53.050 -0.027 0.000 0.907 62 N CB 0.137 38.607 38.487 -0.028 0.000 0.977 62 N HN 0.262 nan 8.380 nan 0.000 0.449 63 D N -0.014 120.370 120.400 -0.026 0.000 2.360 63 D HA 0.087 4.727 4.640 0.000 0.000 0.210 63 D C 0.255 176.537 176.300 -0.030 0.000 1.047 63 D CA 0.214 54.195 54.000 -0.032 0.000 0.854 63 D CB 0.876 41.652 40.800 -0.039 0.000 0.936 63 D HN 0.070 nan 8.370 nan 0.000 0.514 64 L N 0.469 121.686 121.223 -0.010 0.000 2.301 64 L HA 0.566 4.906 4.340 0.000 0.000 0.264 64 L C -0.094 176.803 176.870 0.044 0.000 1.016 64 L CA -0.869 53.981 54.840 0.016 0.000 0.821 64 L CB 1.629 43.702 42.059 0.024 0.000 1.346 64 L HN -0.220 nan 8.230 nan 0.000 0.429 65 L N 0.301 121.579 121.223 0.093 0.000 2.393 65 L HA 0.726 5.066 4.340 0.000 0.000 0.260 65 L C -1.049 175.895 176.870 0.123 0.000 1.002 65 L CA -0.880 54.026 54.840 0.110 0.000 0.818 65 L CB 2.800 44.964 42.059 0.175 0.000 1.369 65 L HN 0.164 nan 8.230 nan 0.000 0.412 66 V N 2.207 122.175 119.914 0.090 0.000 2.487 66 V HA 0.493 4.613 4.120 0.000 0.000 0.298 66 V C -0.650 175.483 176.094 0.064 0.000 1.028 66 V CA -0.523 61.832 62.300 0.092 0.000 0.860 66 V CB 2.129 34.005 31.823 0.087 0.000 0.991 66 V HN 0.663 nan 8.190 nan 0.000 0.427 67 R N 6.053 126.577 120.500 0.040 0.000 2.310 67 R HA 0.691 5.031 4.340 0.000 0.000 0.324 67 R C -1.192 175.138 176.300 0.050 0.000 0.955 67 R CA -0.454 55.643 56.100 -0.006 0.000 0.830 67 R CB 1.622 31.843 30.300 -0.133 0.000 1.154 67 R HN 0.540 nan 8.270 nan 0.000 0.458 68 I N 0.480 121.098 120.570 0.079 0.000 2.648 68 I HA 0.487 4.657 4.170 0.000 0.000 0.304 68 I C 1.118 177.303 176.117 0.114 0.000 1.009 68 I CA -0.345 61.030 61.300 0.125 0.000 1.114 68 I CB 2.069 40.155 38.000 0.144 0.000 1.293 68 I HN 0.852 nan 8.210 nan 0.000 0.449 69 G N 2.647 111.530 108.800 0.138 0.000 2.157 69 G HA2 -0.190 3.770 3.960 0.000 0.000 0.239 69 G HA3 -0.190 3.770 3.960 0.000 0.000 0.239 69 G C 0.086 175.032 174.900 0.077 0.000 0.982 69 G CA -0.435 44.742 45.100 0.128 0.000 0.650 69 G HN 0.558 nan 8.290 nan 0.000 0.527 70 K N -0.895 119.588 120.400 0.139 0.000 2.090 70 K HA 0.686 5.006 4.320 0.000 0.000 0.250 70 K C 0.569 177.374 176.600 0.341 0.000 1.004 70 K CA -0.280 56.096 56.287 0.147 0.000 0.919 70 K CB 1.520 34.044 32.500 0.040 0.000 1.045 70 K HN 0.230 nan 8.250 nan 0.000 0.471 71 H N -0.563 118.594 119.070 0.145 0.000 2.089 71 H HA 0.143 4.699 4.556 0.000 0.000 0.206 71 H C 0.112 175.591 175.328 0.252 0.000 0.872 71 H CA 0.274 56.423 56.048 0.170 0.000 0.979 71 H CB 0.506 30.271 29.762 0.005 0.000 1.266 71 H HN 0.509 nan 8.280 nan 0.000 0.389 72 S N 0.410 116.142 115.700 0.054 0.000 2.576 72 S HA 0.124 4.594 4.470 0.000 0.000 0.276 72 S C 1.448 175.993 174.600 -0.092 0.000 1.339 72 S CA -0.117 58.061 58.200 -0.037 0.000 1.039 72 S CB 0.864 64.030 63.200 -0.056 0.000 0.902 72 S HN 0.547 nan 8.310 nan 0.000 0.516 73 R N 1.782 122.218 120.500 -0.106 0.000 2.080 73 R HA 0.017 4.357 4.340 0.000 0.000 0.222 73 R C 1.909 178.042 176.300 -0.278 0.000 1.107 73 R CA 1.614 57.509 56.100 -0.342 0.000 0.980 73 R CB -0.557 29.707 30.300 -0.059 0.000 0.879 73 R HN 0.648 nan 8.270 nan 0.000 0.439 74 T N -0.099 114.373 114.554 -0.137 0.000 2.990 74 T HA 0.264 4.614 4.350 0.000 0.000 0.249 74 T C 0.340 174.995 174.700 -0.076 0.000 1.039 74 T CA -0.210 61.838 62.100 -0.087 0.000 1.036 74 T CB 0.250 69.098 68.868 -0.033 0.000 0.994 74 T HN 0.114 nan 8.240 nan 0.000 0.489 75 R N 0.437 120.891 120.500 -0.076 0.000 2.528 75 R HA 0.380 4.720 4.340 0.000 0.000 0.271 75 R C -0.514 175.761 176.300 -0.041 0.000 1.056 75 R CA -0.514 55.561 56.100 -0.042 0.000 1.117 75 R CB 0.690 30.961 30.300 -0.048 0.000 1.085 75 R HN 0.245 nan 8.270 nan 0.000 0.530 76 Y N 0.896 121.120 120.300 -0.127 0.000 2.486 76 Y HA 0.435 4.985 4.550 0.000 0.000 0.356 76 Y C -0.446 175.391 175.900 -0.104 0.000 1.330 76 Y CA -1.051 56.967 58.100 -0.137 0.000 1.557 76 Y CB 0.958 39.350 38.460 -0.113 0.000 1.647 76 Y HN 0.475 nan 8.280 nan 0.000 0.585 77 R N 1.940 121.934 120.500 -0.842 0.000 3.170 77 R HA 0.173 4.513 4.340 0.000 0.000 0.257 77 R C -0.960 175.152 176.300 -0.312 0.000 1.139 77 R CA -0.110 55.595 56.100 -0.658 0.000 1.158 77 R CB 0.111 30.192 30.300 -0.364 0.000 1.269 77 R HN 0.901 nan 8.270 nan 0.000 0.459 78 N N 2.105 120.675 118.700 -0.216 0.000 2.965 78 N HA -0.203 4.537 4.740 0.000 0.000 0.232 78 N C 0.288 175.746 175.510 -0.087 0.000 0.913 78 N CA 1.954 54.944 53.050 -0.101 0.000 0.981 78 N CB -0.847 37.602 38.487 -0.062 0.000 1.077 78 N HN 0.617 nan 8.380 nan 0.000 0.589 79 I N 0.556 121.029 120.570 -0.162 0.000 3.345 79 I HA 0.021 4.191 4.170 0.000 0.000 0.258 79 I C 1.226 177.289 176.117 -0.089 0.000 1.134 79 I CA 0.006 61.204 61.300 -0.170 0.000 1.457 79 I CB 0.098 37.892 38.000 -0.343 0.000 1.425 79 I HN 0.131 nan 8.210 nan 0.000 0.461 80 E N 1.967 122.089 120.200 -0.131 0.000 2.345 80 E HA 0.275 4.625 4.350 0.000 0.000 0.259 80 E C -0.441 176.159 176.600 -0.000 0.000 1.117 80 E CA -0.524 55.846 56.400 -0.051 0.000 0.913 80 E CB 1.624 31.272 29.700 -0.086 0.000 1.057 80 E HN -0.181 nan 8.360 nan 0.000 0.432 81 K N 2.511 122.937 120.400 0.043 0.000 2.471 81 K HA 0.370 4.690 4.320 0.000 0.000 0.252 81 K C -1.192 175.443 176.600 0.058 0.000 0.938 81 K CA -0.571 55.753 56.287 0.062 0.000 0.796 81 K CB 1.077 33.623 32.500 0.077 0.000 1.161 81 K HN 0.577 nan 8.250 nan 0.000 0.425 82 I N 3.434 124.039 120.570 0.058 0.000 2.315 82 I HA 0.347 4.517 4.170 0.000 0.000 0.291 82 I C 0.162 176.301 176.117 0.037 0.000 1.006 82 I CA -0.156 61.167 61.300 0.039 0.000 1.265 82 I CB 1.796 39.814 38.000 0.031 0.000 1.387 82 I HN 0.584 nan 8.210 nan 0.000 0.475 83 S N 6.737 122.460 115.700 0.038 0.000 2.566 83 S HA 0.652 5.122 4.470 0.000 0.000 0.298 83 S C -0.391 174.223 174.600 0.023 0.000 1.083 83 S CA -0.832 57.385 58.200 0.029 0.000 0.978 83 S CB 2.101 65.320 63.200 0.032 0.000 1.073 83 S HN 0.438 nan 8.310 nan 0.000 0.491 84 M N 2.080 121.684 119.600 0.007 0.000 2.409 84 M HA 0.475 4.955 4.480 0.000 0.000 0.329 84 M C -0.961 175.329 176.300 -0.017 0.000 1.180 84 M CA -0.479 54.820 55.300 -0.001 0.000 1.053 84 M CB 0.693 33.287 32.600 -0.009 0.000 1.586 84 M HN 0.385 nan 8.290 nan 0.000 0.461 85 L N 1.159 122.370 121.223 -0.020 0.000 2.357 85 L HA 0.257 4.597 4.340 0.000 0.000 0.273 85 L C 1.014 177.846 176.870 -0.063 0.000 1.080 85 L CA -0.161 54.654 54.840 -0.041 0.000 0.803 85 L CB 1.151 43.193 42.059 -0.028 0.000 1.174 85 L HN 0.782 nan 8.230 nan 0.000 0.443 86 E N 1.955 122.099 120.200 -0.093 0.000 2.099 86 E HA 0.053 4.403 4.350 0.000 0.000 0.191 86 E C 0.029 176.555 176.600 -0.124 0.000 0.962 86 E CA 0.622 56.962 56.400 -0.100 0.000 0.826 86 E CB 0.586 30.213 29.700 -0.121 0.000 0.788 86 E HN 0.473 nan 8.360 nan 0.000 0.461 87 K N -0.507 119.799 120.400 -0.157 0.000 2.568 87 K HA 0.459 4.779 4.320 0.000 0.000 0.273 87 K C -1.841 174.575 176.600 -0.306 0.000 0.951 87 K CA -0.438 55.688 56.287 -0.268 0.000 0.854 87 K CB 1.390 33.693 32.500 -0.328 0.000 1.424 87 K HN 0.055 nan 8.250 nan 0.000 0.427 88 I N 3.247 123.581 120.570 -0.394 0.000 2.474 88 I HA 0.407 4.577 4.170 0.000 0.000 0.294 88 I C -1.150 174.736 176.117 -0.383 0.000 1.005 88 I CA -0.903 60.264 61.300 -0.221 0.000 1.113 88 I CB 1.375 39.327 38.000 -0.079 0.000 1.289 88 I HN 0.555 nan 8.210 nan 0.000 0.436 89 Y N 6.013 126.442 120.300 0.216 0.000 2.326 89 Y HA 0.524 5.074 4.550 0.000 0.000 0.329 89 Y C -0.117 176.052 175.900 0.448 0.000 0.973 89 Y CA -0.574 57.708 58.100 0.304 0.000 1.162 89 Y CB 1.389 40.039 38.460 0.316 0.000 1.147 89 Y HN 0.274 nan 8.280 nan 0.000 0.456 90 I N 3.312 124.143 120.570 0.435 0.000 2.437 90 I HA 0.174 4.344 4.170 0.000 0.000 0.298 90 I C 0.324 176.545 176.117 0.174 0.000 0.984 90 I CA -0.936 60.517 61.300 0.256 0.000 1.214 90 I CB 1.015 39.123 38.000 0.180 0.000 1.365 90 I HN 0.619 nan 8.210 nan 0.000 0.469 91 H N 8.088 126.934 119.070 -0.374 0.000 2.928 91 H HA 0.061 4.617 4.556 0.000 0.000 0.338 91 H C -1.728 173.507 175.328 -0.155 0.000 1.047 91 H CA -1.071 54.515 56.048 -0.770 0.000 1.435 91 H CB 1.502 30.680 29.762 -0.973 0.000 1.428 91 H HN 0.334 nan 8.280 nan 0.000 0.590 92 P HA -0.090 nan 4.420 nan 0.000 0.220 92 P C 0.589 178.007 177.300 0.196 0.000 1.148 92 P CA 1.244 64.413 63.100 0.115 0.000 0.803 92 P CB 0.283 32.023 31.700 0.067 0.000 0.782 93 R N -1.227 119.493 120.500 0.367 0.000 2.480 93 R HA 0.109 4.449 4.340 0.000 0.000 0.277 93 R C 0.245 176.583 176.300 0.065 0.000 1.008 93 R CA -0.597 55.602 56.100 0.164 0.000 1.090 93 R CB -0.574 29.793 30.300 0.111 0.000 1.234 93 R HN 0.196 nan 8.270 nan 0.000 0.549 94 Y N 2.064 122.370 120.300 0.010 0.000 2.544 94 Y HA 0.044 4.594 4.550 0.000 0.000 0.330 94 Y C -0.133 175.754 175.900 -0.022 0.000 1.136 94 Y CA -0.802 57.283 58.100 -0.024 0.000 1.417 94 Y CB 0.278 38.774 38.460 0.060 0.000 1.229 94 Y HN -0.110 nan 8.280 nan 0.000 0.532 95 N N 8.593 127.018 118.700 -0.458 0.000 2.699 95 N HA 0.062 4.802 4.740 0.000 0.000 0.232 95 N C -0.597 174.470 175.510 -0.738 0.000 1.027 95 N CA -0.496 52.178 53.050 -0.625 0.000 0.920 95 N CB 0.068 38.340 38.487 -0.358 0.000 1.148 95 N HN 0.846 nan 8.380 nan 0.000 0.509 96 W N 3.759 124.547 121.300 -0.853 0.000 1.564 96 W HA 0.233 4.893 4.660 0.000 0.000 0.448 96 W C 0.392 176.735 176.519 -0.293 0.000 0.601 96 W CA -0.574 56.452 57.345 -0.532 0.000 2.326 96 W CB -0.799 28.425 29.460 -0.392 0.000 1.355 96 W HN 0.393 nan 8.180 nan 0.000 0.382 97 E N 2.341 122.347 120.200 -0.323 0.000 2.149 97 E HA -0.326 4.024 4.350 0.000 0.000 0.215 97 E C 1.422 177.834 176.600 -0.314 0.000 1.055 97 E CA 2.826 59.062 56.400 -0.274 0.000 0.870 97 E CB -0.052 29.490 29.700 -0.264 0.000 0.764 97 E HN 0.429 nan 8.360 nan 0.000 0.463 98 N N -1.382 117.117 118.700 -0.334 0.000 2.167 98 N HA 0.088 4.828 4.740 0.000 0.000 0.234 98 N C -0.074 175.176 175.510 -0.433 0.000 1.312 98 N CA -0.011 52.761 53.050 -0.464 0.000 0.861 98 N CB 0.180 38.426 38.487 -0.402 0.000 1.217 98 N HN 0.152 nan 8.380 nan 0.000 0.504 99 L N -0.528 120.547 121.223 -0.247 0.000 4.351 99 L HA -0.216 4.124 4.340 0.000 0.000 0.410 99 L C -0.594 176.320 176.870 0.074 0.000 1.150 99 L CA 0.565 55.390 54.840 -0.025 0.000 0.961 99 L CB -1.806 40.239 42.059 -0.024 0.000 2.130 99 L HN 0.214 nan 8.230 nan 0.000 0.787 100 D N 1.106 121.488 120.400 -0.029 0.000 2.423 100 D HA 0.217 4.857 4.640 0.000 0.000 0.238 100 D C 0.953 177.300 176.300 0.078 0.000 1.142 100 D CA 0.484 54.493 54.000 0.015 0.000 0.884 100 D CB 0.435 41.197 40.800 -0.064 0.000 1.199 100 D HN 0.164 nan 8.370 nan 0.000 0.438 101 R N 1.315 121.829 120.500 0.024 0.000 3.267 101 R HA -0.209 4.131 4.340 0.000 0.000 0.254 101 R C -0.891 175.433 176.300 0.040 0.000 0.993 101 R CA 0.451 56.497 56.100 -0.089 0.000 0.670 101 R CB -1.382 28.689 30.300 -0.381 0.000 1.125 101 R HN 0.406 nan 8.270 nan 0.000 0.434 102 D N 1.292 121.752 120.400 0.101 0.000 2.558 102 D HA 0.355 4.995 4.640 0.000 0.000 0.221 102 D C -0.239 176.038 176.300 -0.037 0.000 1.143 102 D CA -0.017 53.991 54.000 0.013 0.000 1.010 102 D CB 0.211 41.134 40.800 0.205 0.000 1.068 102 D HN 0.370 nan 8.370 nan 0.000 0.511 103 I N 0.883 121.390 120.570 -0.104 0.000 2.894 103 I HA 0.758 4.928 4.170 0.000 0.000 0.302 103 I C -1.849 174.287 176.117 0.032 0.000 1.188 103 I CA -0.668 60.641 61.300 0.015 0.000 1.014 103 I CB 1.858 39.904 38.000 0.076 0.000 1.242 103 I HN 0.268 nan 8.210 nan 0.000 0.430 104 A N 6.410 129.359 122.820 0.214 0.000 2.582 104 A HA 0.662 4.982 4.320 0.000 0.000 0.297 104 A C -2.185 175.652 177.584 0.422 0.000 1.059 104 A CA -0.473 51.768 52.037 0.341 0.000 0.705 104 A CB 1.201 20.299 19.000 0.163 0.000 1.279 104 A HN 0.623 nan 8.150 nan 0.000 0.404 105 L N 1.340 122.895 121.223 0.555 0.000 2.334 105 L HA 0.784 5.124 4.340 0.000 0.000 0.272 105 L C -0.244 176.958 176.870 0.554 0.000 1.020 105 L CA -0.535 54.623 54.840 0.531 0.000 0.812 105 L CB 2.008 44.337 42.059 0.451 0.000 1.264 105 L HN 0.826 nan 8.230 nan 0.000 0.439 106 M N 2.395 122.299 119.600 0.507 0.000 2.393 106 M HA 0.371 4.851 4.480 0.000 0.000 0.299 106 M C -1.118 175.262 176.300 0.133 0.000 1.103 106 M CA -0.641 54.831 55.300 0.287 0.000 0.910 106 M CB 2.551 35.255 32.600 0.173 0.000 1.659 106 M HN 0.212 nan 8.290 nan 0.000 0.445 107 K N 3.488 123.807 120.400 -0.135 0.000 2.339 107 K HA 0.629 4.949 4.320 0.000 0.000 0.264 107 K C -1.412 175.002 176.600 -0.310 0.000 0.986 107 K CA -0.346 55.589 56.287 -0.587 0.000 0.866 107 K CB 0.849 32.822 32.500 -0.879 0.000 1.103 107 K HN 0.686 nan 8.250 nan 0.000 0.441 108 L N 3.850 124.905 121.223 -0.281 0.000 2.473 108 L HA 0.134 4.474 4.340 0.000 0.000 0.268 108 L C 1.404 178.188 176.870 -0.144 0.000 1.215 108 L CA -0.253 54.499 54.840 -0.146 0.000 0.823 108 L CB 0.381 42.384 42.059 -0.092 0.000 1.099 108 L HN 0.774 nan 8.230 nan 0.000 0.483 109 K N 1.179 121.526 120.400 -0.088 0.000 2.062 109 K HA -0.006 4.314 4.320 0.000 0.000 0.205 109 K C 0.489 177.048 176.600 -0.069 0.000 1.051 109 K CA 1.304 57.546 56.287 -0.074 0.000 0.941 109 K CB 0.174 32.645 32.500 -0.048 0.000 0.719 109 K HN 0.586 nan 8.250 nan 0.000 0.440 110 K N 1.183 121.548 120.400 -0.058 0.000 2.422 110 K HA 0.411 4.731 4.320 0.000 0.000 0.251 110 K C -2.952 173.617 176.600 -0.051 0.000 0.933 110 K CA -2.214 54.043 56.287 -0.050 0.000 0.798 110 K CB 0.836 33.316 32.500 -0.033 0.000 1.238 110 K HN -0.160 nan 8.250 nan 0.000 0.428 111 P HA 0.111 nan 4.420 nan 0.000 0.265 111 P C -0.175 177.091 177.300 -0.057 0.000 1.193 111 P CA -0.410 62.651 63.100 -0.065 0.000 0.765 111 P CB 0.894 32.541 31.700 -0.089 0.000 0.823 112 V N 2.822 122.719 119.914 -0.029 0.000 2.686 112 V HA 0.528 4.648 4.120 0.000 0.000 0.295 112 V C 0.087 176.130 176.094 -0.085 0.000 1.057 112 V CA -0.572 61.735 62.300 0.012 0.000 1.012 112 V CB 1.018 32.917 31.823 0.127 0.000 1.006 112 V HN 0.712 nan 8.190 nan 0.000 0.477 113 A N 6.154 128.953 122.820 -0.034 0.000 2.301 113 A HA 0.673 4.993 4.320 0.000 0.000 0.298 113 A C -0.454 177.201 177.584 0.118 0.000 1.185 113 A CA -0.427 51.557 52.037 -0.088 0.000 0.830 113 A CB 0.065 19.052 19.000 -0.023 0.000 1.112 113 A HN 0.633 nan 8.150 nan 0.000 0.508 114 F N 1.674 121.630 119.950 0.010 0.000 2.490 114 F HA 0.459 4.986 4.527 -0.000 0.000 0.336 114 F C 1.357 177.172 175.800 0.024 0.000 1.178 114 F CA 0.015 58.023 58.000 0.014 0.000 1.301 114 F CB 0.713 39.701 39.000 -0.020 0.000 1.175 114 F HN 0.767 nan 8.300 nan 0.000 0.593 115 S N -0.498 115.332 115.700 0.217 0.000 2.843 115 S HA 0.333 4.803 4.470 0.000 0.000 0.301 115 S C -0.011 174.531 174.600 -0.097 0.000 1.206 115 S CA -0.738 57.491 58.200 0.048 0.000 0.875 115 S CB 1.217 64.437 63.200 0.033 0.000 1.248 115 S HN 0.305 nan 8.310 nan 0.000 0.555 116 D N -0.151 120.025 120.400 -0.374 0.000 2.312 116 D HA 0.136 4.776 4.640 0.000 0.000 0.211 116 D C 0.582 176.442 176.300 -0.734 0.000 0.964 116 D CA 1.216 54.851 54.000 -0.607 0.000 0.877 116 D CB -0.234 40.068 40.800 -0.829 0.000 0.924 116 D HN 0.549 nan 8.370 nan 0.000 0.515 117 Y N -0.736 119.544 120.300 -0.034 0.000 2.430 117 Y HA 0.375 4.925 4.550 -0.000 0.000 0.248 117 Y C 0.644 176.515 175.900 -0.048 0.000 1.108 117 Y CA -0.343 57.720 58.100 -0.062 0.000 1.264 117 Y CB 0.674 39.111 38.460 -0.038 0.000 1.172 117 Y HN -0.184 nan 8.280 nan 0.000 0.520 118 I N 0.431 121.051 120.570 0.083 0.000 2.447 118 I HA 0.400 4.570 4.170 0.000 0.000 0.287 118 I C -1.216 174.882 176.117 -0.032 0.000 1.023 118 I CA -0.547 60.801 61.300 0.081 0.000 1.083 118 I CB 1.708 39.822 38.000 0.189 0.000 1.245 118 I HN 0.057 nan 8.210 nan 0.000 0.434 119 H N 6.932 125.849 119.070 -0.256 0.000 3.129 119 H HA 0.358 4.914 4.556 0.000 0.000 0.342 119 H C -2.891 172.329 175.328 -0.180 0.000 1.092 119 H CA -0.929 54.834 56.048 -0.474 0.000 1.310 119 H CB 2.821 32.418 29.762 -0.275 0.000 1.932 119 H HN 0.222 nan 8.280 nan 0.000 0.507 120 P HA 0.133 nan 4.420 nan 0.000 0.275 120 P C -0.937 176.497 177.300 0.222 0.000 1.266 120 P CA -0.426 62.676 63.100 0.004 0.000 0.793 120 P CB 1.105 32.731 31.700 -0.123 0.000 1.074 121 V N -0.423 119.468 119.914 -0.038 0.000 2.960 121 V HA 0.408 4.528 4.120 0.000 0.000 0.315 121 V C -0.470 175.458 176.094 -0.278 0.000 1.087 121 V CA -0.755 61.283 62.300 -0.438 0.000 0.982 121 V CB 1.814 33.042 31.823 -0.992 0.000 1.039 121 V HN 0.654 nan 8.190 nan 0.000 0.437 122 C N 4.460 123.531 119.300 -0.382 0.000 2.422 122 C HA 0.571 5.031 4.460 0.000 0.000 0.364 122 C C 0.078 174.977 174.990 -0.152 0.000 1.251 122 C CA -0.725 58.097 59.018 -0.326 0.000 2.441 122 C CB 0.206 27.484 27.740 -0.770 0.000 2.393 122 C HN 0.736 nan 8.230 nan 0.000 0.606 123 L N 3.621 124.869 121.223 0.042 0.000 2.307 123 L HA 0.408 4.748 4.340 0.000 0.000 0.284 123 L C -1.961 175.138 176.870 0.382 0.000 1.023 123 L CA -1.489 53.465 54.840 0.190 0.000 0.810 123 L CB 1.271 43.420 42.059 0.150 0.000 1.231 123 L HN 0.477 nan 8.230 nan 0.000 0.423 124 P HA 0.015 nan 4.420 nan 0.000 0.267 124 P C -1.358 176.074 177.300 0.219 0.000 1.200 124 P CA -0.118 63.148 63.100 0.278 0.000 0.772 124 P CB 0.653 32.433 31.700 0.133 0.000 0.855 125 D N 1.927 122.333 120.400 0.011 0.000 2.442 125 D HA 0.194 4.834 4.640 0.000 0.000 0.254 125 D C 1.088 177.177 176.300 -0.352 0.000 1.069 125 D CA -0.843 53.178 54.000 0.035 0.000 1.017 125 D CB 1.330 42.157 40.800 0.044 0.000 1.172 125 D HN 0.180 nan 8.370 nan 0.000 0.561 126 R N -0.060 120.262 120.500 -0.296 0.000 2.133 126 R HA -0.220 4.120 4.340 0.000 0.000 0.245 126 R C 1.913 177.974 176.300 -0.398 0.000 1.137 126 R CA 2.095 57.921 56.100 -0.458 0.000 0.947 126 R CB -0.275 29.970 30.300 -0.093 0.000 0.865 126 R HN 0.585 nan 8.270 nan 0.000 0.437 127 E N -0.405 119.647 120.200 -0.248 0.000 2.106 127 E HA -0.077 4.273 4.350 0.000 0.000 0.192 127 E C 0.311 176.747 176.600 -0.272 0.000 0.984 127 E CA 1.323 57.597 56.400 -0.209 0.000 0.806 127 E CB -0.033 29.587 29.700 -0.134 0.000 0.750 127 E HN 0.389 nan 8.360 nan 0.000 0.458 128 T N -0.173 114.167 114.554 -0.357 0.000 2.799 128 T HA 0.234 4.584 4.350 0.000 0.000 0.296 128 T C 0.498 174.959 174.700 -0.398 0.000 0.947 128 T CA -0.369 61.462 62.100 -0.449 0.000 1.141 128 T CB 1.211 69.603 68.868 -0.794 0.000 0.891 128 T HN 0.064 nan 8.240 nan 0.000 0.533 129 L N 0.802 121.961 121.223 -0.107 0.000 2.614 129 L HA -0.135 4.205 4.340 0.000 0.000 0.448 129 L C 0.728 177.514 176.870 -0.140 0.000 0.707 129 L CA 0.795 55.629 54.840 -0.011 0.000 3.083 129 L CB -1.485 40.533 42.059 -0.068 0.000 0.738 129 L HN 0.740 nan 8.230 nan 0.000 0.734 130 L N 1.923 122.993 121.223 -0.256 0.000 2.404 130 L HA 0.304 4.644 4.340 0.000 0.000 0.277 130 L C 0.310 176.948 176.870 -0.386 0.000 1.184 130 L CA 0.775 55.407 54.840 -0.346 0.000 1.013 130 L CB -0.059 41.759 42.059 -0.402 0.000 1.318 130 L HN 0.174 nan 8.230 nan 0.000 0.435 131 Q N 2.193 121.683 119.800 -0.517 0.000 2.379 131 Q HA 0.547 4.887 4.340 0.000 0.000 0.278 131 Q C -0.561 175.138 176.000 -0.501 0.000 1.068 131 Q CA -0.939 54.504 55.803 -0.599 0.000 0.816 131 Q CB 2.360 30.519 28.738 -0.965 0.000 1.387 131 Q HN 0.559 nan 8.270 nan 0.000 0.413 132 A N 0.231 122.854 122.820 -0.328 0.000 2.531 132 A HA 0.422 4.742 4.320 0.000 0.000 0.236 132 A C 1.180 178.703 177.584 -0.103 0.000 1.062 132 A CA 1.399 53.320 52.037 -0.193 0.000 0.760 132 A CB -0.520 18.391 19.000 -0.148 0.000 0.995 132 A HN 1.069 nan 8.150 nan 0.000 0.501 133 G N 0.402 109.192 108.800 -0.016 0.000 2.299 133 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 133 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 133 G C 0.154 175.185 174.900 0.219 0.000 1.027 133 G CA 0.454 45.609 45.100 0.092 0.000 0.619 133 G HN 0.816 nan 8.290 nan 0.000 0.513 134 Y N 2.214 122.479 120.300 -0.059 0.000 2.425 134 Y HA 0.520 5.070 4.550 0.000 0.000 0.331 134 Y C 1.234 177.115 175.900 -0.033 0.000 1.157 134 Y CA -0.780 57.286 58.100 -0.056 0.000 1.372 134 Y CB 0.603 39.012 38.460 -0.084 0.000 1.253 134 Y HN 0.113 nan 8.280 nan 0.000 0.536 135 K N 1.858 122.316 120.400 0.098 0.000 2.130 135 K HA 0.653 4.973 4.320 0.000 0.000 0.268 135 K C 0.268 176.863 176.600 -0.008 0.000 0.983 135 K CA -0.536 55.781 56.287 0.049 0.000 0.893 135 K CB 1.605 34.113 32.500 0.014 0.000 1.066 135 K HN 0.880 nan 8.250 nan 0.000 0.450 136 G N 1.318 110.050 108.800 -0.114 0.000 2.816 136 G HA2 0.507 4.467 3.960 0.000 0.000 0.288 136 G HA3 0.507 4.467 3.960 0.000 0.000 0.288 136 G C -1.195 173.353 174.900 -0.586 0.000 1.334 136 G CA -0.594 44.193 45.100 -0.522 0.000 0.978 136 G HN 0.420 nan 8.290 nan 0.000 0.493 137 R N -0.991 119.166 120.500 -0.572 0.000 2.778 137 R HA 0.704 5.044 4.340 0.000 0.000 0.277 137 R C -1.400 174.715 176.300 -0.309 0.000 0.977 137 R CA -0.498 55.429 56.100 -0.289 0.000 0.950 137 R CB 2.294 32.565 30.300 -0.048 0.000 1.165 137 R HN 0.330 nan 8.270 nan 0.000 0.474 138 V N 1.517 121.370 119.914 -0.102 0.000 2.841 138 V HA 0.495 4.615 4.120 0.000 0.000 0.310 138 V C -0.375 175.726 176.094 0.013 0.000 1.090 138 V CA -0.810 61.514 62.300 0.039 0.000 0.930 138 V CB 2.124 34.074 31.823 0.211 0.000 1.014 138 V HN 1.012 nan 8.190 nan 0.000 0.425 139 T N -0.140 114.413 114.554 -0.002 0.000 2.906 139 T HA 0.983 5.333 4.350 0.000 0.000 0.295 139 T C -0.196 174.426 174.700 -0.129 0.000 1.075 139 T CA -0.366 61.667 62.100 -0.112 0.000 1.005 139 T CB 2.167 70.933 68.868 -0.170 0.000 1.136 139 T HN 1.697 nan 8.240 nan 0.000 0.498 140 G N -0.336 108.294 108.800 -0.283 0.000 2.340 140 G HA2 0.368 4.328 3.960 0.000 0.000 0.298 140 G HA3 0.368 4.328 3.960 0.000 0.000 0.298 140 G C -1.047 173.693 174.900 -0.267 0.000 1.498 140 G CA -0.873 44.085 45.100 -0.236 0.000 0.847 140 G HN 0.692 nan 8.290 nan 0.000 0.594 141 W N 1.120 122.451 121.300 0.052 0.000 3.239 141 W HA 0.356 5.016 4.660 0.000 0.000 0.368 141 W C 1.231 177.780 176.519 0.050 0.000 1.154 141 W CA -0.130 57.237 57.345 0.038 0.000 1.860 141 W CB 0.714 30.194 29.460 0.034 0.000 1.094 141 W HN 0.854 nan 8.180 nan 0.000 0.643 142 G N 1.699 110.637 108.800 0.231 0.000 2.647 142 G HA2 -0.061 3.899 3.960 0.000 0.000 0.271 142 G HA3 -0.061 3.899 3.960 0.000 0.000 0.271 142 G C 0.281 175.262 174.900 0.135 0.000 1.300 142 G CA -0.333 44.869 45.100 0.170 0.000 0.997 142 G HN -0.065 nan 8.290 nan 0.000 0.533 143 N N -0.755 118.013 118.700 0.113 0.000 2.453 143 N HA 0.081 4.821 4.740 0.000 0.000 0.253 143 N C 1.388 176.950 175.510 0.087 0.000 1.252 143 N CA -0.292 52.817 53.050 0.098 0.000 0.917 143 N CB 1.207 39.748 38.487 0.090 0.000 1.117 143 N HN 0.318 nan 8.380 nan 0.000 0.442 144 L N 0.032 121.304 121.223 0.081 0.000 2.446 144 L HA 0.152 4.492 4.340 0.000 0.000 0.219 144 L C 0.628 177.542 176.870 0.072 0.000 1.116 144 L CA 0.842 55.725 54.840 0.072 0.000 0.844 144 L CB -0.035 42.065 42.059 0.068 0.000 0.970 144 L HN 0.356 nan 8.230 nan 0.000 0.457 145 K N -0.098 120.350 120.400 0.079 0.000 2.532 145 K HA 0.226 4.546 4.320 0.000 0.000 0.265 145 K C -0.794 175.855 176.600 0.082 0.000 0.948 145 K CA -0.695 55.642 56.287 0.083 0.000 0.842 145 K CB 2.627 35.191 32.500 0.107 0.000 1.392 145 K HN -0.159 nan 8.250 nan 0.000 0.436 146 E N 1.328 121.564 120.200 0.061 0.000 2.384 146 E HA 0.041 4.391 4.350 0.000 0.000 0.266 146 E C -0.836 175.824 176.600 0.101 0.000 1.012 146 E CA 0.004 56.432 56.400 0.048 0.000 0.901 146 E CB 0.691 30.378 29.700 -0.020 0.000 0.967 146 E HN 0.384 nan 8.360 nan 0.000 0.435 147 T N 4.998 119.617 114.554 0.109 0.000 2.871 147 T HA -0.054 4.296 4.350 0.000 0.000 0.296 147 T C -0.194 174.666 174.700 0.266 0.000 0.998 147 T CA 0.180 62.375 62.100 0.158 0.000 1.162 147 T CB 0.312 69.250 68.868 0.117 0.000 0.947 147 T HN 0.680 nan 8.240 nan 0.000 0.536 148 W N 2.337 123.651 121.300 0.023 0.000 3.362 148 W HA 0.089 4.749 4.660 0.000 0.000 0.161 148 W C 0.069 176.599 176.519 0.017 0.000 0.901 148 W CA 0.062 57.419 57.345 0.020 0.000 1.359 148 W CB -0.236 29.236 29.460 0.020 0.000 0.593 148 W HN 0.519 nan 8.180 nan 0.000 0.879 149 K N 1.175 121.597 120.400 0.036 0.000 2.511 149 K HA 0.418 4.738 4.320 0.000 0.000 0.280 149 K C 0.601 177.232 176.600 0.051 0.000 1.008 149 K CA 1.025 57.336 56.287 0.040 0.000 1.050 149 K CB 0.381 32.903 32.500 0.037 0.000 0.889 149 K HN 0.514 nan 8.250 nan 0.000 0.484 150 G N 1.182 110.016 108.800 0.057 0.000 3.192 150 G HA2 0.117 4.077 3.960 0.000 0.000 0.239 150 G HA3 0.117 4.077 3.960 0.000 0.000 0.239 150 G C -0.054 174.889 174.900 0.072 0.000 1.084 150 G CA -0.266 44.874 45.100 0.068 0.000 0.784 150 G HN 0.703 nan 8.290 nan 0.000 0.540 151 Q N 0.673 120.513 119.800 0.067 0.000 2.306 151 Q HA 0.434 4.774 4.340 0.000 0.000 0.265 151 Q C -2.524 173.522 176.000 0.077 0.000 1.022 151 Q CA -1.924 53.926 55.803 0.077 0.000 0.853 151 Q CB 2.950 31.731 28.738 0.072 0.000 1.327 151 Q HN 0.080 nan 8.270 nan 0.000 0.449 152 P HA 0.108 nan 4.420 nan 0.000 0.287 152 P C -0.417 176.938 177.300 0.092 0.000 1.270 152 P CA -0.430 62.724 63.100 0.089 0.000 0.844 152 P CB 1.581 33.341 31.700 0.100 0.000 1.068 153 S N -0.148 115.586 115.700 0.056 0.000 2.540 153 S HA 0.271 4.741 4.470 0.000 0.000 0.218 153 S C 0.509 175.125 174.600 0.027 0.000 0.977 153 S CA -0.085 58.140 58.200 0.043 0.000 0.918 153 S CB -0.061 63.150 63.200 0.018 0.000 0.806 153 S HN 0.285 nan 8.310 nan 0.000 0.496 154 V N 1.108 121.029 119.914 0.013 0.000 3.147 154 V HA 0.448 4.568 4.120 0.000 0.000 0.306 154 V C -0.833 175.207 176.094 -0.089 0.000 1.209 154 V CA -1.248 60.968 62.300 -0.140 0.000 1.023 154 V CB 2.155 33.789 31.823 -0.315 0.000 1.059 154 V HN 0.435 nan 8.190 nan 0.000 0.435 155 L N 3.737 124.839 121.223 -0.202 0.000 2.573 155 L HA 0.116 4.456 4.340 0.000 0.000 0.290 155 L C 0.142 176.829 176.870 -0.305 0.000 1.247 155 L CA 1.146 55.648 54.840 -0.563 0.000 0.876 155 L CB 0.228 41.934 42.059 -0.589 0.000 1.123 155 L HN 0.643 nan 8.230 nan 0.000 0.505 156 Q N 3.538 123.160 119.800 -0.296 0.000 2.248 156 Q HA 0.653 4.993 4.340 0.000 0.000 0.263 156 Q C -1.078 174.844 176.000 -0.130 0.000 1.007 156 Q CA -0.753 54.966 55.803 -0.139 0.000 0.877 156 Q CB 2.242 30.937 28.738 -0.072 0.000 1.315 156 Q HN 0.525 nan 8.270 nan 0.000 0.454 157 V N 0.416 120.290 119.914 -0.067 0.000 2.962 157 V HA 0.708 4.828 4.120 0.000 0.000 0.313 157 V C -0.882 175.209 176.094 -0.005 0.000 1.099 157 V CA -0.788 61.481 62.300 -0.051 0.000 0.971 157 V CB 2.498 34.290 31.823 -0.050 0.000 1.028 157 V HN 0.521 nan 8.190 nan 0.000 0.430 158 V N 2.923 122.843 119.914 0.010 0.000 2.924 158 V HA 0.548 4.668 4.120 0.000 0.000 0.300 158 V C -1.522 174.593 176.094 0.034 0.000 1.227 158 V CA -0.538 61.790 62.300 0.047 0.000 0.954 158 V CB 2.608 34.476 31.823 0.076 0.000 1.055 158 V HN 1.023 nan 8.190 nan 0.000 0.429 159 N N 5.852 124.584 118.700 0.054 0.000 2.430 159 N HA 0.856 5.596 4.740 0.000 0.000 0.292 159 N C -1.158 174.363 175.510 0.019 0.000 1.051 159 N CA -0.361 52.701 53.050 0.020 0.000 0.917 159 N CB 1.712 40.230 38.487 0.051 0.000 1.164 159 N HN 0.620 nan 8.380 nan 0.000 0.484 160 L N 1.505 122.713 121.223 -0.025 0.000 2.424 160 L HA 0.642 4.982 4.340 0.000 0.000 0.258 160 L C -2.574 174.276 176.870 -0.035 0.000 0.995 160 L CA -2.084 52.695 54.840 -0.103 0.000 0.821 160 L CB 2.944 45.004 42.059 0.001 0.000 1.383 160 L HN 0.303 nan 8.230 nan 0.000 0.410 161 P HA 0.331 nan 4.420 nan 0.000 0.288 161 P C -0.575 176.707 177.300 -0.029 0.000 1.267 161 P CA -0.270 62.803 63.100 -0.045 0.000 0.815 161 P CB 1.074 32.725 31.700 -0.081 0.000 0.989 162 I N 2.269 122.838 120.570 -0.001 0.000 2.588 162 I HA 0.080 4.250 4.170 0.000 0.000 0.283 162 I C 0.570 176.600 176.117 -0.146 0.000 1.119 162 I CA -0.091 61.147 61.300 -0.104 0.000 1.419 162 I CB 0.658 38.565 38.000 -0.155 0.000 1.394 162 I HN 0.022 nan 8.210 nan 0.000 0.562 163 V N 5.753 125.536 119.914 -0.219 0.000 2.834 163 V HA 0.216 4.336 4.120 0.000 0.000 0.313 163 V C -0.101 175.849 176.094 -0.240 0.000 1.060 163 V CA -0.830 61.297 62.300 -0.289 0.000 0.989 163 V CB 1.826 33.313 31.823 -0.560 0.000 1.041 163 V HN 0.667 nan 8.190 nan 0.000 0.459 164 E N 2.166 122.243 120.200 -0.206 0.000 2.373 164 E HA 0.226 4.576 4.350 0.000 0.000 0.267 164 E C 0.923 177.451 176.600 -0.119 0.000 1.032 164 E CA -0.280 56.036 56.400 -0.140 0.000 0.889 164 E CB 0.721 30.357 29.700 -0.107 0.000 0.984 164 E HN 0.396 nan 8.360 nan 0.000 0.425 165 R N 3.063 123.527 120.500 -0.061 0.000 2.094 165 R HA -0.160 4.180 4.340 0.000 0.000 0.239 165 R C -0.787 175.513 176.300 0.001 0.000 1.137 165 R CA 1.602 57.695 56.100 -0.011 0.000 0.943 165 R CB -1.585 28.735 30.300 0.033 0.000 0.850 165 R HN 0.507 nan 8.270 nan 0.000 0.433 166 P HA -0.119 nan 4.420 nan 0.000 0.216 166 P C 1.693 178.998 177.300 0.008 0.000 1.153 166 P CA 1.201 64.307 63.100 0.011 0.000 0.858 166 P CB -0.139 31.563 31.700 0.003 0.000 0.789 167 V N -0.136 119.754 119.914 -0.040 0.000 2.358 167 V HA -0.246 3.874 4.120 0.000 0.000 0.246 167 V C 2.828 178.900 176.094 -0.035 0.000 1.047 167 V CA 1.920 64.192 62.300 -0.046 0.000 1.035 167 V CB -1.447 30.296 31.823 -0.133 0.000 0.658 167 V HN 0.172 nan 8.190 nan 0.000 0.452 168 c N 0.537 119.080 118.600 -0.096 0.000 2.413 168 c HA -0.201 4.370 4.570 0.000 0.000 0.278 168 c C 2.826 177.067 174.090 0.252 0.000 1.224 168 c CA 1.552 57.901 56.329 0.032 0.000 1.732 168 c CB -1.076 41.429 42.510 -0.008 0.000 2.050 168 c HN 0.723 nan 8.230 nan 0.000 0.463 169 K N 1.079 121.594 120.400 0.192 0.000 2.286 169 K HA -0.176 4.144 4.320 0.000 0.000 0.203 169 K C 1.003 177.691 176.600 0.146 0.000 1.045 169 K CA 2.289 58.683 56.287 0.178 0.000 0.935 169 K CB -0.361 32.218 32.500 0.132 0.000 0.737 169 K HN 0.398 nan 8.250 nan 0.000 0.460 170 D N -0.348 120.131 120.400 0.133 0.000 2.354 170 D HA -0.009 4.631 4.640 0.000 0.000 0.209 170 D C 1.404 177.789 176.300 0.140 0.000 1.015 170 D CA 0.997 55.066 54.000 0.115 0.000 0.867 170 D CB 0.390 41.243 40.800 0.089 0.000 0.933 170 D HN 0.437 nan 8.370 nan 0.000 0.520 171 S N -1.427 114.395 115.700 0.203 0.000 2.527 171 S HA 0.034 4.504 4.470 0.000 0.000 0.222 171 S C 1.040 175.761 174.600 0.201 0.000 0.985 171 S CA 0.161 58.498 58.200 0.228 0.000 0.921 171 S CB 0.312 63.736 63.200 0.372 0.000 0.772 171 S HN 0.088 nan 8.310 nan 0.000 0.529 172 T N -0.118 114.557 114.554 0.201 0.000 2.865 172 T HA 0.528 4.879 4.350 0.000 0.000 0.294 172 T C -0.191 174.572 174.700 0.105 0.000 1.119 172 T CA -0.873 61.329 62.100 0.169 0.000 1.007 172 T CB 1.687 70.702 68.868 0.245 0.000 1.225 172 T HN 0.136 nan 8.240 nan 0.000 0.515 173 R N 0.870 121.407 120.500 0.062 0.000 2.397 173 R HA 0.328 4.668 4.340 0.000 0.000 0.241 173 R C 0.440 176.722 176.300 -0.030 0.000 0.914 173 R CA -0.291 55.820 56.100 0.018 0.000 1.071 173 R CB 0.233 30.535 30.300 0.003 0.000 1.116 173 R HN 0.475 nan 8.270 nan 0.000 0.524 174 I N 2.072 122.604 120.570 -0.062 0.000 2.754 174 I HA 0.005 4.175 4.170 0.000 0.000 0.285 174 I C 0.853 176.882 176.117 -0.146 0.000 1.166 174 I CA 0.037 61.211 61.300 -0.210 0.000 1.417 174 I CB 0.211 37.897 38.000 -0.523 0.000 1.382 174 I HN 0.057 nan 8.210 nan 0.000 0.588 175 R N 5.812 126.212 120.500 -0.167 0.000 2.298 175 R HA 0.394 4.734 4.340 0.000 0.000 0.310 175 R C -0.711 175.540 176.300 -0.082 0.000 1.068 175 R CA -0.311 55.731 56.100 -0.096 0.000 0.957 175 R CB 0.695 30.932 30.300 -0.105 0.000 1.003 175 R HN 0.604 nan 8.270 nan 0.000 0.454 176 I N 3.335 123.910 120.570 0.008 0.000 2.664 176 I HA 0.274 4.444 4.170 0.000 0.000 0.308 176 I C 0.236 176.401 176.117 0.080 0.000 0.984 176 I CA -0.229 61.123 61.300 0.087 0.000 1.213 176 I CB 2.107 40.196 38.000 0.147 0.000 1.379 176 I HN 0.865 nan 8.210 nan 0.000 0.501 177 T N 0.162 114.785 114.554 0.114 0.000 2.864 177 T HA 0.299 4.649 4.350 0.000 0.000 0.289 177 T C 0.098 174.869 174.700 0.118 0.000 1.082 177 T CA -0.745 61.403 62.100 0.081 0.000 1.009 177 T CB 1.589 70.480 68.868 0.037 0.000 1.234 177 T HN 0.462 nan 8.240 nan 0.000 0.526 178 D N 0.722 121.169 120.400 0.077 0.000 2.378 178 D HA 0.026 4.666 4.640 0.000 0.000 0.227 178 D C 0.833 177.189 176.300 0.094 0.000 1.012 178 D CA 0.280 54.331 54.000 0.085 0.000 0.905 178 D CB -0.047 40.763 40.800 0.017 0.000 0.895 178 D HN 0.457 nan 8.370 nan 0.000 0.532 179 N N -0.065 118.703 118.700 0.112 0.000 2.280 179 N HA 0.093 4.833 4.740 0.000 0.000 0.192 179 N C 0.363 176.037 175.510 0.274 0.000 1.109 179 N CA 0.157 53.292 53.050 0.141 0.000 0.855 179 N CB 0.814 39.339 38.487 0.063 0.000 0.974 179 N HN 0.238 nan 8.380 nan 0.000 0.482 180 M N 0.203 119.985 119.600 0.303 0.000 2.664 180 M HA 0.454 4.934 4.480 0.000 0.000 0.314 180 M C -1.033 175.468 176.300 0.336 0.000 1.200 180 M CA -1.027 54.458 55.300 0.309 0.000 0.916 180 M CB 2.159 35.014 32.600 0.425 0.000 1.717 180 M HN -0.057 nan 8.290 nan 0.000 0.470 181 F N -0.080 119.950 119.950 0.135 0.000 2.613 181 F HA 0.857 5.384 4.527 0.000 0.000 0.314 181 F C -1.038 174.557 175.800 -0.342 0.000 1.075 181 F CA -1.659 56.286 58.000 -0.091 0.000 0.945 181 F CB 0.787 39.666 39.000 -0.201 0.000 1.310 181 F HN 0.774 nan 8.300 nan 0.000 0.467 182 c N 2.025 120.392 118.600 -0.389 0.000 2.561 182 c HA 1.014 5.584 4.570 0.000 0.000 0.319 182 c C -0.519 173.358 174.090 -0.354 0.000 1.198 182 c CA -0.055 55.799 56.329 -0.792 0.000 1.665 182 c CB 0.548 42.125 42.510 -1.554 0.000 2.258 182 c HN 1.474 nan 8.230 nan 0.000 0.493 183 A N 2.322 125.011 122.820 -0.217 0.000 2.449 183 A HA 0.746 5.066 4.320 0.000 0.000 0.302 183 A C -1.471 176.137 177.584 0.040 0.000 1.048 183 A CA -0.445 51.513 52.037 -0.131 0.000 0.708 183 A CB 0.696 19.553 19.000 -0.237 0.000 1.274 183 A HN 0.891 nan 8.150 nan 0.000 0.410 184 Y N 1.295 121.711 120.300 0.193 0.000 2.346 184 Y HA 0.206 4.756 4.550 0.000 0.000 0.330 184 Y C 1.552 177.577 175.900 0.208 0.000 1.178 184 Y CA 0.179 58.373 58.100 0.158 0.000 1.331 184 Y CB 1.049 39.557 38.460 0.081 0.000 1.253 184 Y HN 0.715 nan 8.280 nan 0.000 0.529 185 K N 2.299 122.936 120.400 0.394 0.000 2.487 185 K HA -0.015 4.305 4.320 0.000 0.000 0.192 185 K C 0.013 176.726 176.600 0.189 0.000 1.027 185 K CA 0.261 56.746 56.287 0.330 0.000 1.054 185 K CB -0.029 32.624 32.500 0.255 0.000 0.824 185 K HN 0.710 nan 8.250 nan 0.000 0.510 186 K N 0.460 120.762 120.400 -0.165 0.000 1.369 186 K HA -0.258 4.062 4.320 0.000 0.000 0.694 186 K C -0.305 176.253 176.600 -0.070 0.000 2.201 186 K CA 1.174 57.299 56.287 -0.269 0.000 1.559 186 K CB -0.214 31.803 32.500 -0.805 0.000 2.430 186 K HN 0.208 nan 8.250 nan 0.000 0.487 187 R N -0.440 120.057 120.500 -0.004 0.000 2.923 187 R HA 0.788 5.128 4.340 0.000 0.000 0.252 187 R C -0.189 176.252 176.300 0.235 0.000 1.130 187 R CA -0.559 55.616 56.100 0.125 0.000 1.043 187 R CB 2.087 32.425 30.300 0.062 0.000 1.205 187 R HN 0.849 nan 8.270 nan 0.000 0.495 188 G N 0.856 109.772 108.800 0.193 0.000 2.306 188 G HA2 0.292 4.252 3.960 0.000 0.000 0.340 188 G HA3 0.292 4.252 3.960 0.000 0.000 0.340 188 G C -2.022 172.960 174.900 0.136 0.000 1.630 188 G CA -0.637 44.571 45.100 0.180 0.000 0.937 188 G HN 0.556 nan 8.290 nan 0.000 0.693 189 D N -0.743 119.727 120.400 0.116 0.000 2.926 189 D HA 0.701 5.341 4.640 0.000 0.000 0.282 189 D C 0.244 176.614 176.300 0.116 0.000 1.201 189 D CA 0.640 54.709 54.000 0.114 0.000 0.735 189 D CB 1.340 42.184 40.800 0.074 0.000 1.257 189 D HN 1.196 nan 8.370 nan 0.000 0.428 190 A N -0.171 122.721 122.820 0.121 0.000 2.274 190 A HA 0.854 5.174 4.320 0.000 0.000 0.297 190 A C 0.022 177.647 177.584 0.069 0.000 1.191 190 A CA 0.063 52.163 52.037 0.105 0.000 0.889 190 A CB 0.849 19.909 19.000 0.099 0.000 1.294 190 A HN 0.820 nan 8.150 nan 0.000 0.506 191 c N -2.049 116.594 118.600 0.071 0.000 3.272 191 c HA 0.568 5.138 4.570 0.000 0.000 0.363 191 c C -1.011 173.130 174.090 0.087 0.000 1.514 191 c CA -0.547 55.823 56.329 0.069 0.000 1.185 191 c CB 0.124 42.676 42.510 0.070 0.000 1.716 191 c HN 0.993 nan 8.230 nan 0.000 0.440 192 E N 0.375 120.628 120.200 0.089 0.000 2.437 192 E HA 0.419 4.769 4.350 0.000 0.000 0.263 192 E C 1.037 177.709 176.600 0.120 0.000 1.030 192 E CA 2.011 58.475 56.400 0.107 0.000 0.934 192 E CB 0.206 29.963 29.700 0.096 0.000 0.943 192 E HN 1.534 nan 8.360 nan 0.000 0.444 193 G N 2.618 111.502 108.800 0.139 0.000 2.225 193 G HA2 -0.282 3.679 3.960 0.000 0.000 0.254 193 G HA3 -0.282 3.679 3.960 0.000 0.000 0.254 193 G C 0.600 175.599 174.900 0.165 0.000 0.988 193 G CA 0.319 45.508 45.100 0.148 0.000 0.625 193 G HN 0.581 nan 8.290 nan 0.000 0.527 194 D N 0.893 121.382 120.400 0.149 0.000 2.354 194 D HA 0.180 4.820 4.640 0.000 0.000 0.209 194 D C 1.306 177.689 176.300 0.138 0.000 1.015 194 D CA 0.649 54.734 54.000 0.143 0.000 0.867 194 D CB 0.146 41.017 40.800 0.118 0.000 0.933 194 D HN 0.381 nan 8.370 nan 0.000 0.520 195 S N -0.269 115.513 115.700 0.137 0.000 2.558 195 S HA 0.291 4.761 4.470 0.000 0.000 0.291 195 S C 1.610 176.243 174.600 0.055 0.000 1.306 195 S CA 0.785 59.047 58.200 0.104 0.000 1.056 195 S CB 0.991 64.276 63.200 0.141 0.000 0.836 195 S HN 0.481 nan 8.310 nan 0.000 0.504 196 G N 1.903 110.734 108.800 0.052 0.000 2.241 196 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 196 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 196 G C 0.398 175.389 174.900 0.151 0.000 0.998 196 G CA -0.130 45.019 45.100 0.081 0.000 0.621 196 G HN 1.157 nan 8.290 nan 0.000 0.519 197 G N 1.178 110.079 108.800 0.168 0.000 2.527 197 G HA2 0.574 4.534 3.960 0.000 0.000 0.248 197 G HA3 0.574 4.534 3.960 0.000 0.000 0.248 197 G C -1.958 173.083 174.900 0.236 0.000 1.231 197 G CA -0.231 44.984 45.100 0.192 0.000 0.838 197 G HN 0.334 nan 8.290 nan 0.000 0.570 198 P HA 0.272 nan 4.420 nan 0.000 0.277 198 P C -1.160 176.311 177.300 0.284 0.000 1.240 198 P CA -0.558 62.696 63.100 0.255 0.000 0.798 198 P CB 1.053 32.877 31.700 0.207 0.000 0.979 199 F N 3.727 123.785 119.950 0.180 0.000 2.347 199 F HA 0.407 4.934 4.527 0.000 0.000 0.366 199 F C -0.366 175.511 175.800 0.128 0.000 1.107 199 F CA -0.514 57.556 58.000 0.118 0.000 1.058 199 F CB 0.663 39.691 39.000 0.048 0.000 1.236 199 F HN 0.145 nan 8.300 nan 0.000 0.456 200 V N 3.975 123.807 119.914 -0.137 0.000 3.046 200 V HA 0.721 4.841 4.120 0.000 0.000 0.316 200 V C -0.658 175.471 176.094 0.059 0.000 1.104 200 V CA -0.960 61.379 62.300 0.064 0.000 1.006 200 V CB 2.158 34.068 31.823 0.144 0.000 1.058 200 V HN 0.777 nan 8.190 nan 0.000 0.440 201 M N 1.838 121.526 119.600 0.147 0.000 2.550 201 M HA 0.558 5.038 4.480 0.000 0.000 0.292 201 M C -0.975 175.239 176.300 -0.143 0.000 1.221 201 M CA -0.589 54.711 55.300 -0.000 0.000 0.873 201 M CB 2.941 35.529 32.600 -0.020 0.000 1.727 201 M HN 0.799 nan 8.290 nan 0.000 0.459 202 K N 0.548 120.629 120.400 -0.531 0.000 2.159 202 K HA 0.516 4.836 4.320 0.000 0.000 0.266 202 K C -0.194 176.164 176.600 -0.403 0.000 0.975 202 K CA -0.192 55.597 56.287 -0.830 0.000 0.865 202 K CB 2.060 33.748 32.500 -1.353 0.000 1.087 202 K HN 0.728 nan 8.250 nan 0.000 0.446 203 S N 2.400 117.956 115.700 -0.241 0.000 3.320 203 S HA -0.044 4.426 4.470 0.000 0.000 0.185 203 S C 0.641 175.150 174.600 -0.152 0.000 1.028 203 S CA 0.748 58.860 58.200 -0.146 0.000 1.641 203 S CB -0.370 62.814 63.200 -0.028 0.000 0.630 203 S HN 1.017 nan 8.310 nan 0.000 0.555 204 N N 0.838 119.526 118.700 -0.021 0.000 2.178 204 N HA -0.390 4.350 4.740 0.000 0.000 0.229 204 N C 0.168 175.677 175.510 -0.001 0.000 1.390 204 N CA 1.323 54.378 53.050 0.008 0.000 0.820 204 N CB -1.209 37.309 38.487 0.051 0.000 1.303 204 N HN 0.605 nan 8.380 nan 0.000 0.628 205 N N -1.469 117.205 118.700 -0.044 0.000 2.948 205 N HA -0.139 4.601 4.740 0.000 0.000 0.239 205 N C -1.177 174.301 175.510 -0.054 0.000 0.954 205 N CA 1.309 54.322 53.050 -0.062 0.000 0.941 205 N CB -0.454 38.022 38.487 -0.019 0.000 1.101 205 N HN 0.489 nan 8.380 nan 0.000 0.579 206 R N -0.688 119.794 120.500 -0.031 0.000 2.668 206 R HA 0.398 4.738 4.340 0.000 0.000 0.279 206 R C -0.400 175.835 176.300 -0.109 0.000 0.976 206 R CA -0.353 55.723 56.100 -0.040 0.000 0.978 206 R CB 0.469 30.712 30.300 -0.095 0.000 1.133 206 R HN 0.079 nan 8.270 nan 0.000 0.484 207 W N 1.407 122.613 121.300 -0.157 0.000 2.390 207 W HA 0.326 4.986 4.660 0.000 0.000 0.312 207 W C -0.341 175.913 176.519 -0.442 0.000 1.123 207 W CA -0.161 57.073 57.345 -0.185 0.000 1.202 207 W CB 0.645 29.959 29.460 -0.243 0.000 1.251 207 W HN 0.376 nan 8.180 nan 0.000 0.511 208 Y N 1.278 121.564 120.300 -0.024 0.000 2.409 208 Y HA 0.233 4.783 4.550 0.000 0.000 0.339 208 Y C 0.218 176.086 175.900 -0.054 0.000 1.033 208 Y CA -1.295 56.769 58.100 -0.061 0.000 1.094 208 Y CB 1.780 40.215 38.460 -0.040 0.000 1.210 208 Y HN 0.312 nan 8.280 nan 0.000 0.456 209 Q N 3.237 123.075 119.800 0.064 0.000 2.337 209 Q HA 0.206 4.546 4.340 0.000 0.000 0.255 209 Q C -0.055 176.072 176.000 0.211 0.000 0.997 209 Q CA -0.421 55.432 55.803 0.084 0.000 0.925 209 Q CB 0.643 29.398 28.738 0.028 0.000 1.212 209 Q HN 0.746 nan 8.270 nan 0.000 0.436 210 M N 2.129 121.892 119.600 0.271 0.000 2.435 210 M HA 0.298 4.778 4.480 0.000 0.000 0.265 210 M C 0.728 177.290 176.300 0.437 0.000 1.104 210 M CA 0.638 56.106 55.300 0.280 0.000 1.140 210 M CB 0.087 32.777 32.600 0.149 0.000 1.372 210 M HN 0.625 nan 8.290 nan 0.000 0.456 211 G N 0.225 109.359 108.800 0.557 0.000 2.649 211 G HA2 0.695 4.655 3.960 0.000 0.000 0.290 211 G HA3 0.695 4.655 3.960 0.000 0.000 0.290 211 G C -1.604 173.534 174.900 0.397 0.000 1.426 211 G CA -0.684 44.710 45.100 0.490 0.000 0.794 211 G HN 0.118 nan 8.290 nan 0.000 0.483 212 I N 0.546 121.291 120.570 0.293 0.000 2.498 212 I HA 0.313 4.483 4.170 0.000 0.000 0.290 212 I C 0.012 176.243 176.117 0.188 0.000 1.032 212 I CA -1.113 60.337 61.300 0.251 0.000 1.073 212 I CB 2.252 40.359 38.000 0.177 0.000 1.251 212 I HN 0.146 nan 8.210 nan 0.000 0.426 213 V N 4.726 124.748 119.914 0.181 0.000 2.599 213 V HA -0.008 4.112 4.120 0.000 0.000 0.300 213 V C 0.889 176.965 176.094 -0.030 0.000 1.034 213 V CA 0.833 63.087 62.300 -0.077 0.000 1.115 213 V CB 1.103 32.947 31.823 0.034 0.000 0.934 213 V HN 0.995 nan 8.190 nan 0.000 0.485 214 S N 4.841 120.474 115.700 -0.111 0.000 3.313 214 S HA 0.296 4.766 4.470 0.000 0.000 0.247 214 S C -0.088 174.698 174.600 0.310 0.000 1.058 214 S CA -0.057 58.261 58.200 0.197 0.000 0.794 214 S CB 0.527 63.870 63.200 0.239 0.000 0.842 214 S HN 0.863 nan 8.310 nan 0.000 0.526 215 W N 0.024 121.298 121.300 -0.043 0.000 2.959 215 W HA 0.666 5.326 4.660 0.000 0.000 0.358 215 W C -0.423 176.095 176.519 -0.000 0.000 1.228 215 W CA -0.555 56.762 57.345 -0.047 0.000 1.183 215 W CB 0.352 29.760 29.460 -0.087 0.000 1.467 215 W HN 0.476 nan 8.180 nan 0.000 0.578 216 G N 0.124 109.114 108.800 0.316 0.000 2.488 216 G HA2 0.535 4.495 3.960 0.000 0.000 0.301 216 G HA3 0.535 4.495 3.960 0.000 0.000 0.301 216 G C -1.914 173.145 174.900 0.265 0.000 1.339 216 G CA -0.846 44.351 45.100 0.162 0.000 0.803 216 G HN 0.547 nan 8.290 nan 0.000 0.482 220 c N 0.312 118.907 118.600 -0.008 0.000 3.206 220 c HA 0.841 5.411 4.570 0.000 0.000 0.206 220 c C 0.281 174.365 174.090 -0.010 0.000 1.836 220 c CA -0.493 55.840 56.329 0.007 0.000 1.382 220 c CB -1.241 41.285 42.510 0.028 0.000 2.405 220 c HN 0.638 nan 8.230 nan 0.000 0.516 221 R N 0.242 120.704 120.500 -0.064 0.000 2.824 221 R HA 0.208 4.548 4.340 0.000 0.000 0.267 221 R C -1.942 174.300 176.300 -0.097 0.000 1.035 221 R CA -0.553 55.498 56.100 -0.083 0.000 0.887 221 R CB 0.775 31.029 30.300 -0.078 0.000 1.262 221 R HN 0.247 nan 8.270 nan 0.000 0.487 222 D N 0.619 120.968 120.400 -0.085 0.000 2.390 222 D HA 0.230 4.870 4.640 0.000 0.000 0.249 222 D C 1.036 177.272 176.300 -0.106 0.000 1.144 222 D CA 1.835 55.783 54.000 -0.086 0.000 0.880 222 D CB 1.362 42.129 40.800 -0.054 0.000 1.182 222 D HN 0.778 nan 8.370 nan 0.000 0.451 223 G N 1.651 110.356 108.800 -0.158 0.000 2.143 223 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 223 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 223 G C 0.379 175.140 174.900 -0.232 0.000 0.991 223 G CA 0.409 45.417 45.100 -0.153 0.000 0.689 223 G HN 0.412 nan 8.290 nan 0.000 0.522 224 K N -0.967 119.207 120.400 -0.377 0.000 2.385 224 K HA 0.842 5.162 4.320 0.000 0.000 0.248 224 K C -0.707 175.510 176.600 -0.638 0.000 0.955 224 K CA -0.801 55.305 56.287 -0.302 0.000 0.816 224 K CB 1.257 33.689 32.500 -0.114 0.000 1.250 224 K HN 0.168 nan 8.250 nan 0.000 0.434 225 Y N -1.217 119.083 120.300 0.001 0.000 2.581 225 Y HA 0.631 5.181 4.550 0.000 0.000 0.345 225 Y C 0.645 176.449 175.900 -0.160 0.000 1.036 225 Y CA -1.204 56.836 58.100 -0.100 0.000 1.042 225 Y CB 2.235 40.566 38.460 -0.216 0.000 1.289 225 Y HN 0.627 nan 8.280 nan 0.000 0.471 226 G N 0.574 109.350 108.800 -0.041 0.000 2.437 226 G HA2 0.577 4.537 3.960 0.000 0.000 0.319 226 G HA3 0.577 4.537 3.960 0.000 0.000 0.319 226 G C -1.651 172.937 174.900 -0.519 0.000 1.158 226 G CA -0.391 44.591 45.100 -0.197 0.000 0.899 226 G HN 0.292 nan 8.290 nan 0.000 0.502 227 F N -0.341 119.073 119.950 -0.892 0.000 2.425 227 F HA 0.614 5.141 4.527 0.000 0.000 0.331 227 F C -0.419 174.755 175.800 -1.044 0.000 1.085 227 F CA -0.478 56.948 58.000 -0.957 0.000 1.028 227 F CB 1.896 40.039 39.000 -1.429 0.000 1.177 227 F HN 0.273 nan 8.300 nan 0.000 0.487 228 Y N -0.469 119.463 120.300 -0.612 0.000 2.512 228 Y HA 0.406 4.956 4.550 0.000 0.000 0.348 228 Y C 0.091 175.684 175.900 -0.512 0.000 0.990 228 Y CA -1.333 56.373 58.100 -0.657 0.000 1.033 228 Y CB 1.741 39.423 38.460 -1.296 0.000 1.259 228 Y HN 0.399 nan 8.280 nan 0.000 0.461 229 T N 2.467 116.987 114.554 -0.057 0.000 2.870 229 T HA -0.010 4.340 4.350 0.000 0.000 0.300 229 T C -0.296 174.511 174.700 0.178 0.000 0.989 229 T CA -0.119 62.036 62.100 0.091 0.000 1.139 229 T CB -0.134 68.821 68.868 0.144 0.000 0.920 229 T HN 0.443 nan 8.240 nan 0.000 0.537 230 H N 4.384 123.582 119.070 0.212 0.000 3.089 230 H HA 0.158 4.714 4.556 0.000 0.000 0.262 230 H C 1.019 176.521 175.328 0.291 0.000 1.160 230 H CA -0.441 55.840 56.048 0.390 0.000 1.482 230 H CB 0.070 30.028 29.762 0.328 0.000 1.511 230 H HN 0.376 nan 8.280 nan 0.000 0.483 231 V N 6.184 126.379 119.914 0.468 0.000 2.343 231 V HA -0.283 3.837 4.120 0.000 0.000 0.247 231 V C 2.234 178.563 176.094 0.392 0.000 1.051 231 V CA 1.802 64.330 62.300 0.380 0.000 1.036 231 V CB -0.916 31.100 31.823 0.321 0.000 0.654 231 V HN 0.616 nan 8.190 nan 0.000 0.451 232 F N 1.179 121.373 119.950 0.407 0.000 2.091 232 F HA -0.217 4.310 4.527 0.000 0.000 0.299 232 F C 2.650 178.561 175.800 0.184 0.000 1.103 232 F CA 1.843 60.012 58.000 0.281 0.000 1.228 232 F CB -0.347 38.799 39.000 0.244 0.000 0.984 232 F HN -0.068 nan 8.300 nan 0.000 0.477 233 R N 0.348 120.807 120.500 -0.068 0.000 2.103 233 R HA -0.165 4.175 4.340 0.000 0.000 0.242 233 R C 2.070 178.271 176.300 -0.166 0.000 1.142 233 R CA 1.747 57.687 56.100 -0.268 0.000 0.960 233 R CB -1.038 29.096 30.300 -0.278 0.000 0.858 233 R HN 0.379 nan 8.270 nan 0.000 0.439 234 L N 0.424 121.642 121.223 -0.008 0.000 2.611 234 L HA 0.087 4.427 4.340 0.000 0.000 0.229 234 L C 2.154 179.104 176.870 0.133 0.000 1.137 234 L CA 0.178 55.078 54.840 0.100 0.000 0.901 234 L CB -0.019 42.141 42.059 0.167 0.000 1.098 234 L HN -0.010 nan 8.230 nan 0.000 0.456 235 K N 0.982 121.366 120.400 -0.026 0.000 2.218 235 K HA -0.264 4.056 4.320 0.000 0.000 0.205 235 K C 2.385 178.976 176.600 -0.015 0.000 1.046 235 K CA 1.709 57.985 56.287 -0.018 0.000 0.933 235 K CB 0.087 32.518 32.500 -0.115 0.000 0.728 235 K HN 0.377 nan 8.250 nan 0.000 0.454 236 K N 0.258 120.644 120.400 -0.023 0.000 2.097 236 K HA -0.188 4.132 4.320 0.000 0.000 0.205 236 K C 1.458 178.082 176.600 0.039 0.000 1.050 236 K CA 1.480 57.763 56.287 -0.006 0.000 0.938 236 K CB -1.235 31.257 32.500 -0.014 0.000 0.718 236 K HN 0.476 nan 8.250 nan 0.000 0.442 237 W N 1.076 122.363 121.300 -0.022 0.000 2.354 237 W HA -0.122 4.538 4.660 0.000 0.000 0.315 237 W C 1.748 178.227 176.519 -0.066 0.000 1.206 237 W CA 1.896 59.226 57.345 -0.026 0.000 1.290 237 W CB -0.274 29.234 29.460 0.080 0.000 1.152 237 W HN 0.230 nan 8.180 nan 0.000 0.489 238 I N 0.720 121.251 120.570 -0.065 0.000 2.113 238 I HA -0.452 3.718 4.170 0.000 0.000 0.242 238 I C 2.632 178.501 176.117 -0.413 0.000 1.064 238 I CA 1.821 62.946 61.300 -0.293 0.000 1.320 238 I CB -0.973 37.003 38.000 -0.040 0.000 1.028 238 I HN 0.137 nan 8.210 nan 0.000 0.406 239 Q N 0.693 120.336 119.800 -0.263 0.000 2.170 239 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 239 Q C 2.141 177.932 176.000 -0.348 0.000 0.976 239 Q CA 1.186 56.825 55.803 -0.274 0.000 0.858 239 Q CB -0.493 28.150 28.738 -0.159 0.000 0.907 239 Q HN 0.529 nan 8.270 nan 0.000 0.433 240 K N 1.179 121.356 120.400 -0.372 0.000 2.097 240 K HA -0.068 4.252 4.320 0.000 0.000 0.205 240 K C 1.904 178.185 176.600 -0.533 0.000 1.050 240 K CA 0.923 56.979 56.287 -0.385 0.000 0.938 240 K CB -0.166 32.172 32.500 -0.270 0.000 0.718 240 K HN 0.063 nan 8.250 nan 0.000 0.442 241 V N 1.729 121.238 119.914 -0.674 0.000 2.323 241 V HA -0.170 3.950 4.120 0.000 0.000 0.244 241 V C 2.542 178.245 176.094 -0.652 0.000 1.041 241 V CA 1.454 63.368 62.300 -0.644 0.000 1.025 241 V CB -0.279 31.015 31.823 -0.883 0.000 0.656 241 V HN 0.222 nan 8.190 nan 0.000 0.451 242 I N 0.304 120.396 120.570 -0.798 0.000 2.454 242 I HA -0.210 3.960 4.170 0.000 0.000 0.254 242 I C 1.813 177.689 176.117 -0.402 0.000 1.156 242 I CA 1.318 62.147 61.300 -0.785 0.000 1.433 242 I CB -0.242 37.208 38.000 -0.917 0.000 1.082 242 I HN 0.343 nan 8.210 nan 0.000 0.432 243 D N -0.311 119.848 120.400 -0.401 0.000 2.346 243 D HA -0.074 4.566 4.640 0.000 0.000 0.206 243 D C 2.067 178.149 176.300 -0.363 0.000 1.001 243 D CA 0.619 54.443 54.000 -0.293 0.000 0.871 243 D CB 0.188 40.844 40.800 -0.241 0.000 0.943 243 D HN 0.275 nan 8.370 nan 0.000 0.518 244 Q N -0.732 118.679 119.800 -0.648 0.000 2.297 244 Q HA 0.135 4.475 4.340 0.000 0.000 0.203 244 Q C 0.087 175.707 176.000 -0.634 0.000 0.931 244 Q CA 0.547 55.892 55.803 -0.764 0.000 0.885 244 Q CB 0.290 28.390 28.738 -1.062 0.000 0.991 244 Q HN 0.158 nan 8.270 nan 0.000 0.498 245 F N 0.000 119.947 119.950 -0.004 0.000 2.286 245 F HA 0.000 4.527 4.527 0.000 0.000 0.279 245 F CA 0.000 58.072 58.000 0.120 0.000 1.383 245 F CB 0.000 39.102 39.000 0.171 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574