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 1bcu_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 EXXXGQPSVL 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 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.334 61.300 0.056 0.000 1.566 16 I CB 0.000 38.017 38.000 0.029 0.000 1.214 17 V N 5.974 125.926 119.914 0.064 0.000 2.394 17 V HA 0.465 4.586 4.120 0.001 0.000 0.282 17 V C 0.733 176.864 176.094 0.060 0.000 1.031 17 V CA -0.248 62.086 62.300 0.057 0.000 0.881 17 V CB 1.281 33.139 31.823 0.058 0.000 0.982 17 V HN 0.860 nan 8.190 nan 0.000 0.451 18 E N 1.735 121.963 120.200 0.046 0.000 2.868 18 E HA -0.167 4.184 4.350 0.001 0.000 0.278 18 E C 0.508 177.136 176.600 0.047 0.000 1.009 18 E CA 1.005 57.431 56.400 0.042 0.000 0.856 18 E CB -1.195 28.533 29.700 0.045 0.000 1.428 18 E HN 0.980 nan 8.360 nan 0.000 0.423 19 G N -0.135 108.689 108.800 0.041 0.000 2.671 19 G HA2 0.707 4.667 3.960 0.001 0.000 0.275 19 G HA3 0.707 4.667 3.960 0.001 0.000 0.275 19 G C 0.002 174.913 174.900 0.018 0.000 1.368 19 G CA 0.336 45.456 45.100 0.034 0.000 1.044 19 G HN 0.289 nan 8.290 nan 0.000 0.543 20 S N -1.293 114.411 115.700 0.007 0.000 2.704 20 S HA 0.525 4.995 4.470 0.001 0.000 0.296 20 S C -1.437 173.157 174.600 -0.011 0.000 1.138 20 S CA -0.853 57.349 58.200 0.003 0.000 0.875 20 S CB 1.938 65.143 63.200 0.009 0.000 1.151 20 S HN 0.350 nan 8.310 nan 0.000 0.500 21 D N 1.641 122.040 120.400 -0.003 0.000 2.425 21 D HA 0.505 5.145 4.640 0.001 0.000 0.247 21 D C 0.456 176.763 176.300 0.011 0.000 1.147 21 D CA 0.423 54.422 54.000 -0.002 0.000 0.879 21 D CB 0.854 41.671 40.800 0.028 0.000 1.179 21 D HN 0.840 nan 8.370 nan 0.000 0.456 22 A N 2.979 125.802 122.820 0.005 0.000 2.386 22 A HA 0.185 4.506 4.320 0.001 0.000 0.248 22 A C 0.543 178.191 177.584 0.106 0.000 1.082 22 A CA -0.345 51.701 52.037 0.014 0.000 0.789 22 A CB 0.317 19.291 19.000 -0.044 0.000 1.025 22 A HN 0.549 nan 8.150 nan 0.000 0.490 23 E N 0.369 120.575 120.200 0.009 0.000 2.349 23 E HA 0.298 4.649 4.350 0.001 0.000 0.262 23 E C -0.527 176.014 176.600 -0.098 0.000 1.088 23 E CA -0.303 56.078 56.400 -0.031 0.000 0.899 23 E CB 0.806 30.475 29.700 -0.052 0.000 1.044 23 E HN 0.565 nan 8.360 nan 0.000 0.420 24 I N 1.601 122.052 120.570 -0.197 0.000 2.683 24 I HA -0.037 4.134 4.170 0.001 0.000 0.286 24 I C 1.383 177.439 176.117 -0.102 0.000 1.175 24 I CA 0.921 62.079 61.300 -0.236 0.000 1.429 24 I CB 0.118 37.990 38.000 -0.213 0.000 1.371 24 I HN 0.895 nan 8.210 nan 0.000 0.569 25 G N 4.975 113.740 108.800 -0.058 0.000 2.168 25 G HA2 -0.352 3.609 3.960 0.001 0.000 0.263 25 G HA3 -0.352 3.609 3.960 0.001 0.000 0.263 25 G C 0.887 175.627 174.900 -0.266 0.000 0.977 25 G CA 0.615 45.641 45.100 -0.123 0.000 0.659 25 G HN 0.696 nan 8.290 nan 0.000 0.533 26 M N 0.023 119.467 119.600 -0.259 0.000 2.296 26 M HA 0.203 4.684 4.480 0.001 0.000 0.265 26 M C 1.454 177.396 176.300 -0.597 0.000 1.064 26 M CA 1.947 57.044 55.300 -0.338 0.000 1.109 26 M CB 0.244 32.707 32.600 -0.228 0.000 1.396 26 M HN 0.368 nan 8.290 nan 0.000 0.430 27 S N 0.297 115.604 115.700 -0.655 0.000 2.235 27 S HA 0.329 4.800 4.470 0.001 0.000 0.152 27 S C -1.997 171.972 174.600 -1.053 0.000 1.649 27 S CA -1.275 56.290 58.200 -1.058 0.000 1.277 27 S CB 0.547 63.393 63.200 -0.589 0.000 1.299 27 S HN 0.210 nan 8.310 nan 0.000 0.388 28 P HA 0.013 nan 4.420 nan 0.000 0.231 28 P C 0.691 177.797 177.300 -0.323 0.000 1.158 28 P CA 0.479 63.259 63.100 -0.533 0.000 0.763 28 P CB -0.315 31.160 31.700 -0.375 0.000 0.805 29 W N -0.796 120.489 121.300 -0.026 0.000 3.197 29 W HA 0.389 5.050 4.660 0.001 0.000 0.274 29 W C 0.640 177.182 176.519 0.040 0.000 1.297 29 W CA -0.632 56.711 57.345 -0.004 0.000 1.662 29 W CB -1.464 27.983 29.460 -0.021 0.000 1.106 29 W HN -0.154 nan 8.180 nan 0.000 0.663 30 Q N 2.301 122.108 119.800 0.012 0.000 2.289 30 Q HA 0.292 4.632 4.340 0.001 0.000 0.273 30 Q C -0.751 175.386 176.000 0.228 0.000 1.029 30 Q CA 0.266 56.135 55.803 0.110 0.000 0.896 30 Q CB 0.862 29.547 28.738 -0.088 0.000 1.182 30 Q HN 0.119 nan 8.270 nan 0.000 0.385 31 V N 5.683 125.770 119.914 0.288 0.000 2.680 31 V HA 0.453 4.573 4.120 0.001 0.000 0.309 31 V C -0.324 176.001 176.094 0.386 0.000 1.052 31 V CA -0.888 61.590 62.300 0.296 0.000 0.908 31 V CB 1.901 33.862 31.823 0.231 0.000 1.001 31 V HN 0.941 nan 8.190 nan 0.000 0.431 32 M N 4.296 124.067 119.600 0.285 0.000 2.205 32 M HA 0.552 5.033 4.480 0.001 0.000 0.344 32 M C -1.689 174.706 176.300 0.158 0.000 1.085 32 M CA -0.800 54.617 55.300 0.195 0.000 1.001 32 M CB 1.226 33.703 32.600 -0.206 0.000 1.626 32 M HN 0.503 nan 8.290 nan 0.000 0.442 33 L N 5.997 127.332 121.223 0.187 0.000 2.281 33 L HA 0.433 4.774 4.340 0.001 0.000 0.285 33 L C -1.386 175.609 176.870 0.209 0.000 1.074 33 L CA 0.439 55.378 54.840 0.165 0.000 0.817 33 L CB 0.709 42.842 42.059 0.124 0.000 1.168 33 L HN 0.591 nan 8.230 nan 0.000 0.434 34 F N 4.381 124.330 119.950 -0.002 0.000 2.477 34 F HA 0.564 5.092 4.527 0.001 0.000 0.335 34 F C 0.418 176.207 175.800 -0.017 0.000 1.130 34 F CA -0.820 57.166 58.000 -0.024 0.000 0.948 34 F CB 1.114 40.088 39.000 -0.043 0.000 1.154 34 F HN 0.519 nan 8.300 nan 0.000 0.439 35 R N 1.920 122.151 120.500 -0.449 0.000 2.811 35 R HA 0.419 4.760 4.340 0.001 0.000 0.237 35 R C -0.307 175.725 176.300 -0.447 0.000 1.231 35 R CA -0.282 55.610 56.100 -0.346 0.000 1.070 35 R CB 0.216 30.348 30.300 -0.280 0.000 1.126 35 R HN 0.617 nan 8.270 nan 0.000 0.540 36 S N 2.116 117.741 115.700 -0.126 0.000 2.506 36 S HA 0.124 4.594 4.470 0.001 0.000 0.291 36 S C -1.929 172.611 174.600 -0.101 0.000 1.230 36 S CA -0.889 57.250 58.200 -0.101 0.000 1.107 36 S CB 0.166 63.328 63.200 -0.063 0.000 0.942 36 S HN 0.426 nan 8.310 nan 0.000 0.502 37 P HA 0.240 nan 4.420 nan 0.000 0.276 37 P C -0.915 176.258 177.300 -0.212 0.000 1.244 37 P CA -0.684 62.344 63.100 -0.120 0.000 0.801 37 P CB 0.539 32.186 31.700 -0.088 0.000 1.006 38 Q N 1.309 120.980 119.800 -0.214 0.000 2.244 38 Q HA 0.124 4.465 4.340 0.001 0.000 0.276 38 Q C 0.145 175.886 176.000 -0.432 0.000 1.122 38 Q CA 0.851 56.410 55.803 -0.407 0.000 0.920 38 Q CB -0.137 28.558 28.738 -0.071 0.000 1.186 38 Q HN 0.436 nan 8.270 nan 0.000 0.393 39 E N 1.254 121.015 120.200 -0.731 0.000 2.390 39 E HA 0.374 4.724 4.350 0.001 0.000 0.280 39 E C -1.426 174.982 176.600 -0.320 0.000 0.992 39 E CA -1.183 55.002 56.400 -0.358 0.000 0.790 39 E CB 0.745 30.336 29.700 -0.182 0.000 1.248 39 E HN 0.304 nan 8.360 nan 0.000 0.447 40 L N 2.968 124.191 121.223 -0.000 0.000 2.418 40 L HA 0.196 4.537 4.340 0.001 0.000 0.274 40 L C -0.277 176.623 176.870 0.050 0.000 1.135 40 L CA 0.164 55.071 54.840 0.112 0.000 0.870 40 L CB 0.302 42.439 42.059 0.131 0.000 1.154 40 L HN 0.836 nan 8.230 nan 0.000 0.462 41 L N 3.837 125.094 121.223 0.056 0.000 2.200 41 L HA 0.215 4.556 4.340 0.001 0.000 0.200 41 L C 0.475 177.392 176.870 0.078 0.000 1.072 41 L CA 0.285 55.149 54.840 0.040 0.000 0.787 41 L CB 0.110 42.178 42.059 0.015 0.000 0.957 41 L HN 0.645 nan 8.230 nan 0.000 0.459 42 c N -2.077 116.592 118.600 0.114 0.000 3.259 42 c HA 0.580 5.150 4.570 0.001 0.000 0.344 42 c C 0.314 174.523 174.090 0.199 0.000 1.401 42 c CA -0.997 55.409 56.329 0.129 0.000 1.219 42 c CB 0.991 43.535 42.510 0.057 0.000 1.521 42 c HN 0.445 nan 8.230 nan 0.000 0.455 43 G N 0.019 108.943 108.800 0.207 0.000 2.535 43 G HA2 0.886 4.847 3.960 0.001 0.000 0.303 43 G HA3 0.886 4.847 3.960 0.001 0.000 0.303 43 G C -0.641 174.383 174.900 0.206 0.000 1.237 43 G CA 0.425 45.679 45.100 0.255 0.000 0.986 43 G HN 1.713 nan 8.290 nan 0.000 0.494 44 A N -1.067 121.889 122.820 0.227 0.000 2.483 44 A HA 0.823 5.144 4.320 0.001 0.000 0.294 44 A C -0.445 177.280 177.584 0.234 0.000 1.077 44 A CA 0.174 52.336 52.037 0.209 0.000 0.633 44 A CB 0.919 20.036 19.000 0.195 0.000 1.318 44 A HN 2.111 nan 8.150 nan 0.000 0.455 45 S N -0.288 115.552 115.700 0.232 0.000 2.569 45 S HA 0.740 5.210 4.470 0.001 0.000 0.280 45 S C -1.083 173.663 174.600 0.242 0.000 1.111 45 S CA -0.681 57.675 58.200 0.260 0.000 0.887 45 S CB 1.550 64.889 63.200 0.232 0.000 1.095 45 S HN 1.154 nan 8.310 nan 0.000 0.476 46 L N 3.325 124.705 121.223 0.262 0.000 2.265 46 L HA 0.479 4.820 4.340 0.001 0.000 0.288 46 L C 0.480 177.458 176.870 0.179 0.000 1.058 46 L CA -0.613 54.361 54.840 0.223 0.000 0.809 46 L CB 1.007 43.188 42.059 0.205 0.000 1.179 46 L HN 0.988 nan 8.230 nan 0.000 0.429 47 I N 0.754 121.433 120.570 0.182 0.000 4.181 47 I HA 0.225 4.395 4.170 0.001 0.000 0.331 47 I C 0.536 176.734 176.117 0.134 0.000 1.312 47 I CA -0.076 61.298 61.300 0.122 0.000 1.146 47 I CB 0.632 38.699 38.000 0.111 0.000 1.074 47 I HN 0.537 nan 8.210 nan 0.000 0.402 48 S N 0.511 116.346 115.700 0.225 0.000 2.724 48 S HA 0.192 4.662 4.470 0.001 0.000 0.278 48 S C 0.023 174.848 174.600 0.375 0.000 1.190 48 S CA 0.017 58.386 58.200 0.283 0.000 0.860 48 S CB 0.915 64.304 63.200 0.315 0.000 1.206 48 S HN 0.277 nan 8.310 nan 0.000 0.507 49 D N -0.125 120.512 120.400 0.395 0.000 2.348 49 D HA 0.007 4.647 4.640 0.001 0.000 0.216 49 D C 1.205 177.582 176.300 0.130 0.000 0.970 49 D CA 0.603 54.765 54.000 0.270 0.000 0.889 49 D CB -0.156 40.607 40.800 -0.062 0.000 0.912 49 D HN 0.523 nan 8.370 nan 0.000 0.524 50 R N -2.031 118.538 120.500 0.115 0.000 2.487 50 R HA 0.223 4.563 4.340 0.001 0.000 0.272 50 R C -0.588 175.560 176.300 -0.254 0.000 0.928 50 R CA -0.299 55.734 56.100 -0.111 0.000 1.077 50 R CB 0.723 30.883 30.300 -0.234 0.000 1.265 50 R HN 0.009 nan 8.270 nan 0.000 0.537 51 W N 0.030 121.392 121.300 0.103 0.000 2.702 51 W HA 0.527 5.188 4.660 0.001 0.000 0.331 51 W C -0.856 175.734 176.519 0.118 0.000 1.049 51 W CA -0.722 56.685 57.345 0.103 0.000 1.230 51 W CB 1.774 31.280 29.460 0.076 0.000 1.408 51 W HN -0.377 nan 8.180 nan 0.000 0.492 52 V N 4.346 124.497 119.914 0.395 0.000 2.604 52 V HA 0.468 4.589 4.120 0.001 0.000 0.305 52 V C -1.016 175.261 176.094 0.305 0.000 1.043 52 V CA -1.070 61.406 62.300 0.293 0.000 0.888 52 V CB 1.691 33.645 31.823 0.219 0.000 0.995 52 V HN 0.353 nan 8.190 nan 0.000 0.429 53 L N 4.144 125.521 121.223 0.257 0.000 2.322 53 L HA 0.891 5.231 4.340 0.001 0.000 0.281 53 L C -0.097 176.902 176.870 0.214 0.000 1.014 53 L CA 0.861 55.847 54.840 0.244 0.000 0.815 53 L CB 1.870 44.060 42.059 0.218 0.000 1.247 53 L HN 0.862 nan 8.230 nan 0.000 0.421 54 T N 2.805 117.478 114.554 0.199 0.000 2.671 54 T HA 0.811 5.161 4.350 0.001 0.000 0.300 54 T C -1.379 173.384 174.700 0.104 0.000 1.238 54 T CA -0.045 62.142 62.100 0.145 0.000 1.020 54 T CB 1.188 70.126 68.868 0.116 0.000 1.503 54 T HN 0.844 nan 8.240 nan 0.000 0.497 55 A N 0.653 123.489 122.820 0.026 0.000 2.331 55 A HA 0.712 5.033 4.320 0.001 0.000 0.283 55 A C 1.475 178.970 177.584 -0.149 0.000 1.142 55 A CA 0.263 52.280 52.037 -0.034 0.000 0.812 55 A CB 0.290 19.251 19.000 -0.064 0.000 1.074 55 A HN 1.184 nan 8.150 nan 0.000 0.497 56 A N 1.407 124.088 122.820 -0.231 0.000 1.978 56 A HA -0.181 4.139 4.320 0.001 0.000 0.220 56 A C 1.801 179.159 177.584 -0.376 0.000 1.170 56 A CA 1.843 53.617 52.037 -0.438 0.000 0.636 56 A CB -0.984 17.415 19.000 -1.002 0.000 0.810 56 A HN 1.105 nan 8.150 nan 0.000 0.448 57 H N -1.804 117.124 119.070 -0.237 0.000 2.545 57 H HA -0.056 4.500 4.556 0.001 0.000 0.282 57 H C 1.743 177.091 175.328 0.033 0.000 1.020 57 H CA 1.299 57.365 56.048 0.030 0.000 1.243 57 H CB -0.755 29.108 29.762 0.169 0.000 1.377 57 H HN 0.417 nan 8.280 nan 0.000 0.581 58 c N 1.171 119.503 118.600 -0.446 0.000 2.432 58 c HA 0.158 4.729 4.570 0.001 0.000 0.280 58 c C 1.533 175.570 174.090 -0.088 0.000 1.353 58 c CA 0.008 56.181 56.329 -0.261 0.000 1.766 58 c CB -0.756 41.624 42.510 -0.215 0.000 1.924 58 c HN 0.356 nan 8.230 nan 0.000 0.509 59 L N -0.106 121.075 121.223 -0.070 0.000 2.331 59 L HA 0.453 4.794 4.340 0.001 0.000 0.268 59 L C 0.627 177.488 176.870 -0.015 0.000 1.015 59 L CA -0.260 54.562 54.840 -0.030 0.000 0.807 59 L CB 1.131 43.179 42.059 -0.019 0.000 1.293 59 L HN 0.082 nan 8.230 nan 0.000 0.451 60 T N -3.663 110.878 114.554 -0.022 0.000 2.923 60 T HA 0.274 4.625 4.350 0.001 0.000 0.281 60 T C 0.696 175.384 174.700 -0.021 0.000 0.995 60 T CA -0.695 61.391 62.100 -0.023 0.000 0.985 60 T CB 1.431 70.284 68.868 -0.024 0.000 1.114 60 T HN 0.511 nan 8.240 nan 0.000 0.548 61 E N 0.730 120.914 120.200 -0.027 0.000 2.097 61 E HA -0.152 4.199 4.350 0.001 0.000 0.196 61 E C 1.768 178.359 176.600 -0.015 0.000 1.000 61 E CA 1.755 58.140 56.400 -0.024 0.000 0.804 61 E CB -0.598 29.080 29.700 -0.037 0.000 0.740 61 E HN 0.718 nan 8.360 nan 0.000 0.454 62 N N 0.511 119.200 118.700 -0.018 0.000 2.550 62 N HA -0.068 4.673 4.740 0.001 0.000 0.186 62 N C 0.439 175.940 175.510 -0.016 0.000 1.110 62 N CA 0.790 53.831 53.050 -0.015 0.000 0.912 62 N CB 0.214 38.691 38.487 -0.017 0.000 0.968 62 N HN 0.113 nan 8.380 nan 0.000 0.448 63 D N -0.058 120.331 120.400 -0.019 0.000 2.348 63 D HA 0.107 4.748 4.640 0.001 0.000 0.211 63 D C 0.103 176.388 176.300 -0.025 0.000 0.998 63 D CA 0.506 54.490 54.000 -0.027 0.000 0.873 63 D CB 0.470 41.251 40.800 -0.032 0.000 0.925 63 D HN 0.239 nan 8.370 nan 0.000 0.524 64 L N -0.024 121.196 121.223 -0.004 0.000 2.333 64 L HA 0.524 4.865 4.340 0.001 0.000 0.263 64 L C -0.507 176.393 176.870 0.050 0.000 1.014 64 L CA -0.840 54.011 54.840 0.018 0.000 0.820 64 L CB 2.445 44.519 42.059 0.025 0.000 1.352 64 L HN -0.327 nan 8.230 nan 0.000 0.421 65 L N 1.238 122.522 121.223 0.102 0.000 2.370 65 L HA 0.644 4.984 4.340 0.001 0.000 0.266 65 L C -1.019 175.933 176.870 0.135 0.000 1.002 65 L CA -0.949 53.965 54.840 0.123 0.000 0.818 65 L CB 2.684 44.850 42.059 0.179 0.000 1.325 65 L HN 0.232 nan 8.230 nan 0.000 0.418 66 V N 2.931 122.903 119.914 0.097 0.000 2.398 66 V HA 0.460 4.581 4.120 0.001 0.000 0.286 66 V C -0.294 175.842 176.094 0.069 0.000 1.026 66 V CA -0.498 61.860 62.300 0.097 0.000 0.868 66 V CB 1.692 33.570 31.823 0.093 0.000 0.982 66 V HN 0.660 nan 8.190 nan 0.000 0.443 67 R N 5.944 126.471 120.500 0.045 0.000 2.343 67 R HA 0.697 5.038 4.340 0.001 0.000 0.320 67 R C -1.121 175.204 176.300 0.042 0.000 0.956 67 R CA -0.450 55.644 56.100 -0.009 0.000 0.836 67 R CB 1.806 32.015 30.300 -0.152 0.000 1.151 67 R HN 0.580 nan 8.270 nan 0.000 0.450 68 I N 0.692 121.300 120.570 0.063 0.000 2.530 68 I HA 0.439 4.609 4.170 0.001 0.000 0.297 68 I C 0.953 177.126 176.117 0.094 0.000 1.011 68 I CA -0.603 60.762 61.300 0.109 0.000 1.107 68 I CB 2.122 40.198 38.000 0.127 0.000 1.285 68 I HN 0.901 nan 8.210 nan 0.000 0.436 69 G N 3.512 112.385 108.800 0.121 0.000 2.141 69 G HA2 -0.208 3.753 3.960 0.001 0.000 0.231 69 G HA3 -0.208 3.753 3.960 0.001 0.000 0.231 69 G C 0.129 175.077 174.900 0.079 0.000 0.984 69 G CA -0.394 44.773 45.100 0.112 0.000 0.660 69 G HN 0.590 nan 8.290 nan 0.000 0.525 70 K N -1.132 119.351 120.400 0.137 0.000 2.168 70 K HA 0.572 4.892 4.320 0.001 0.000 0.258 70 K C 0.771 177.588 176.600 0.362 0.000 1.010 70 K CA -0.042 56.335 56.287 0.151 0.000 0.929 70 K CB 1.035 33.538 32.500 0.005 0.000 0.998 70 K HN 0.347 nan 8.250 nan 0.000 0.479 71 H N -0.650 118.529 119.070 0.182 0.000 2.006 71 H HA 0.110 4.666 4.556 0.001 0.000 0.189 71 H C -0.004 175.509 175.328 0.309 0.000 0.887 71 H CA 0.168 56.345 56.048 0.216 0.000 0.958 71 H CB 0.339 30.123 29.762 0.037 0.000 1.163 71 H HN 0.454 nan 8.280 nan 0.000 0.364 72 S N 0.887 116.640 115.700 0.088 0.000 2.549 72 S HA 0.113 4.583 4.470 0.001 0.000 0.279 72 S C 1.455 175.982 174.600 -0.121 0.000 1.321 72 S CA -0.154 58.036 58.200 -0.016 0.000 1.054 72 S CB 0.810 63.992 63.200 -0.030 0.000 0.899 72 S HN 0.541 nan 8.310 nan 0.000 0.497 73 R N 2.187 122.604 120.500 -0.138 0.000 2.062 73 R HA -0.078 4.262 4.340 0.001 0.000 0.231 73 R C 2.072 178.176 176.300 -0.327 0.000 1.136 73 R CA 2.245 58.086 56.100 -0.431 0.000 0.948 73 R CB -0.798 29.434 30.300 -0.113 0.000 0.845 73 R HN 0.843 nan 8.270 nan 0.000 0.430 74 T N -2.013 112.449 114.554 -0.153 0.000 3.044 74 T HA 0.095 4.445 4.350 0.001 0.000 0.255 74 T C 1.104 175.751 174.700 -0.088 0.000 1.073 74 T CA -0.261 61.781 62.100 -0.097 0.000 1.125 74 T CB -0.090 68.760 68.868 -0.030 0.000 0.908 74 T HN 0.122 nan 8.240 nan 0.000 0.480 75 R N 0.498 120.947 120.500 -0.084 0.000 2.590 75 R HA 0.276 4.617 4.340 0.001 0.000 0.274 75 R C -0.020 176.242 176.300 -0.064 0.000 1.061 75 R CA -0.576 55.492 56.100 -0.054 0.000 1.081 75 R CB 0.199 30.470 30.300 -0.050 0.000 0.984 75 R HN 0.398 nan 8.270 nan 0.000 0.448 76 Y N 2.769 122.994 120.300 -0.124 0.000 2.488 76 Y HA 0.198 4.748 4.550 0.001 0.000 0.385 76 Y C 1.123 176.959 175.900 -0.106 0.000 1.371 76 Y CA -0.184 57.834 58.100 -0.136 0.000 1.712 76 Y CB 0.567 38.960 38.460 -0.112 0.000 1.715 76 Y HN 0.690 nan 8.280 nan 0.000 0.607 77 R N -0.612 119.471 120.500 -0.695 0.000 3.609 77 R HA 0.291 4.631 4.340 0.001 0.000 0.149 77 R C 0.233 176.351 176.300 -0.302 0.000 0.948 77 R CA 0.499 56.272 56.100 -0.544 0.000 1.014 77 R CB -0.082 30.107 30.300 -0.185 0.000 1.404 77 R HN 0.761 nan 8.270 nan 0.000 0.493 78 N N 0.009 118.592 118.700 -0.195 0.000 2.279 78 N HA 0.266 5.007 4.740 0.001 0.000 0.226 78 N C 0.393 175.835 175.510 -0.112 0.000 1.126 78 N CA -0.031 52.955 53.050 -0.107 0.000 0.846 78 N CB 0.886 39.341 38.487 -0.055 0.000 1.050 78 N HN 0.229 nan 8.380 nan 0.000 0.502 79 I N -0.063 120.389 120.570 -0.197 0.000 3.534 79 I HA 0.020 4.190 4.170 0.001 0.000 0.251 79 I C 0.899 176.934 176.117 -0.137 0.000 1.136 79 I CA -0.037 61.129 61.300 -0.224 0.000 1.475 79 I CB 0.158 37.910 38.000 -0.412 0.000 1.526 79 I HN 0.163 nan 8.210 nan 0.000 0.454 80 E N 2.879 122.968 120.200 -0.185 0.000 2.374 80 E HA 0.256 4.606 4.350 0.001 0.000 0.260 80 E C -0.730 175.848 176.600 -0.036 0.000 1.101 80 E CA -0.440 55.900 56.400 -0.100 0.000 0.907 80 E CB 0.849 30.463 29.700 -0.142 0.000 1.014 80 E HN -0.055 nan 8.360 nan 0.000 0.427 81 K N 2.100 122.512 120.400 0.021 0.000 2.397 81 K HA 0.454 4.774 4.320 0.001 0.000 0.253 81 K C -0.759 175.874 176.600 0.054 0.000 0.932 81 K CA -0.626 55.692 56.287 0.051 0.000 0.795 81 K CB 1.764 34.304 32.500 0.068 0.000 1.159 81 K HN 0.567 nan 8.250 nan 0.000 0.424 82 I N 1.518 122.125 120.570 0.062 0.000 2.377 82 I HA 0.295 4.465 4.170 0.001 0.000 0.293 82 I C -0.013 176.130 176.117 0.043 0.000 0.987 82 I CA -0.488 60.840 61.300 0.048 0.000 1.185 82 I CB 1.865 39.893 38.000 0.046 0.000 1.341 82 I HN 0.322 nan 8.210 nan 0.000 0.455 83 S N 6.354 122.080 115.700 0.043 0.000 2.568 83 S HA 0.660 5.131 4.470 0.001 0.000 0.293 83 S C -0.376 174.242 174.600 0.030 0.000 1.089 83 S CA -0.812 57.408 58.200 0.033 0.000 0.945 83 S CB 2.108 65.329 63.200 0.035 0.000 1.077 83 S HN 0.444 nan 8.310 nan 0.000 0.485 84 M N 2.076 121.685 119.600 0.014 0.000 2.471 84 M HA 0.504 4.985 4.480 0.001 0.000 0.309 84 M C -0.948 175.350 176.300 -0.004 0.000 1.186 84 M CA -0.541 54.765 55.300 0.010 0.000 1.008 84 M CB 0.593 33.193 32.600 0.001 0.000 1.551 84 M HN 0.368 nan 8.290 nan 0.000 0.477 85 L N 0.671 121.890 121.223 -0.006 0.000 2.322 85 L HA 0.319 4.660 4.340 0.001 0.000 0.279 85 L C 1.002 177.849 176.870 -0.039 0.000 1.036 85 L CA -0.169 54.658 54.840 -0.023 0.000 0.807 85 L CB 1.393 43.446 42.059 -0.010 0.000 1.226 85 L HN 0.832 nan 8.230 nan 0.000 0.433 86 E N 1.247 121.409 120.200 -0.063 0.000 2.132 86 E HA 0.103 4.454 4.350 0.001 0.000 0.193 86 E C 0.009 176.567 176.600 -0.069 0.000 0.951 86 E CA 0.500 56.866 56.400 -0.057 0.000 0.843 86 E CB 0.780 30.442 29.700 -0.062 0.000 0.807 86 E HN 0.293 nan 8.360 nan 0.000 0.467 87 K N 0.595 120.933 120.400 -0.103 0.000 2.542 87 K HA 0.411 4.731 4.320 0.001 0.000 0.259 87 K C -1.495 174.954 176.600 -0.252 0.000 0.932 87 K CA -0.572 55.589 56.287 -0.210 0.000 0.820 87 K CB 1.803 34.150 32.500 -0.256 0.000 1.345 87 K HN 0.064 nan 8.250 nan 0.000 0.432 88 I N 3.202 123.583 120.570 -0.314 0.000 2.404 88 I HA 0.356 4.527 4.170 0.001 0.000 0.293 88 I C -0.973 174.960 176.117 -0.307 0.000 0.992 88 I CA -0.955 60.251 61.300 -0.157 0.000 1.149 88 I CB 1.152 39.128 38.000 -0.040 0.000 1.315 88 I HN 0.418 nan 8.210 nan 0.000 0.446 89 Y N 6.239 126.696 120.300 0.262 0.000 2.331 89 Y HA 0.547 5.097 4.550 0.001 0.000 0.334 89 Y C -0.103 176.052 175.900 0.426 0.000 0.960 89 Y CA -0.574 57.725 58.100 0.331 0.000 1.130 89 Y CB 1.473 40.131 38.460 0.331 0.000 1.164 89 Y HN 0.305 nan 8.280 nan 0.000 0.458 90 I N 3.185 124.022 120.570 0.445 0.000 2.460 90 I HA 0.190 4.361 4.170 0.001 0.000 0.298 90 I C 0.185 176.412 176.117 0.184 0.000 0.989 90 I CA -1.040 60.423 61.300 0.272 0.000 1.173 90 I CB 1.084 39.185 38.000 0.169 0.000 1.338 90 I HN 0.602 nan 8.210 nan 0.000 0.456 91 H N 8.301 127.166 119.070 -0.341 0.000 3.125 91 H HA 0.016 4.572 4.556 0.001 0.000 0.310 91 H C -1.580 173.650 175.328 -0.165 0.000 0.980 91 H CA -0.901 54.705 56.048 -0.737 0.000 1.422 91 H CB 1.214 30.448 29.762 -0.880 0.000 1.432 91 H HN 0.363 nan 8.280 nan 0.000 0.577 92 P HA -0.132 nan 4.420 nan 0.000 0.221 92 P C 0.460 177.871 177.300 0.185 0.000 1.145 92 P CA 1.289 64.454 63.100 0.107 0.000 0.795 92 P CB 0.264 32.001 31.700 0.061 0.000 0.775 93 R N -1.707 118.998 120.500 0.343 0.000 2.507 93 R HA 0.119 4.460 4.340 0.001 0.000 0.298 93 R C 0.319 176.660 176.300 0.067 0.000 0.999 93 R CA -0.705 55.491 56.100 0.161 0.000 1.082 93 R CB -0.399 29.969 30.300 0.112 0.000 1.246 93 R HN 0.135 nan 8.270 nan 0.000 0.553 94 Y N 2.404 122.711 120.300 0.011 0.000 2.802 94 Y HA -0.066 4.485 4.550 0.001 0.000 0.333 94 Y C -0.072 175.826 175.900 -0.003 0.000 1.244 94 Y CA -0.547 57.547 58.100 -0.009 0.000 1.558 94 Y CB 0.069 38.584 38.460 0.092 0.000 1.233 94 Y HN -0.095 nan 8.280 nan 0.000 0.547 95 N N 8.639 127.167 118.700 -0.286 0.000 2.801 95 N HA 0.055 4.796 4.740 0.001 0.000 0.235 95 N C -0.423 174.735 175.510 -0.588 0.000 1.069 95 N CA -0.672 52.089 53.050 -0.482 0.000 0.946 95 N CB -0.206 38.105 38.487 -0.295 0.000 1.212 95 N HN 0.787 nan 8.380 nan 0.000 0.509 96 W N 3.462 124.274 121.300 -0.813 0.000 2.423 96 W HA 0.208 4.868 4.660 0.001 0.000 0.447 96 W C 0.849 177.178 176.519 -0.318 0.000 0.711 96 W CA -0.626 56.361 57.345 -0.598 0.000 2.283 96 W CB -0.762 28.340 29.460 -0.597 0.000 0.914 96 W HN 0.523 nan 8.180 nan 0.000 0.641 97 E N 3.152 123.156 120.200 -0.328 0.000 2.351 97 E HA -0.374 3.977 4.350 0.001 0.000 0.249 97 E C 1.085 177.514 176.600 -0.285 0.000 1.062 97 E CA 3.236 59.479 56.400 -0.262 0.000 1.066 97 E CB -0.254 29.302 29.700 -0.240 0.000 0.955 97 E HN 0.454 nan 8.360 nan 0.000 0.504 98 N N -0.972 117.551 118.700 -0.296 0.000 2.240 98 N HA 0.092 4.833 4.740 0.001 0.000 0.240 98 N C 0.058 175.347 175.510 -0.368 0.000 1.277 98 N CA 0.216 53.030 53.050 -0.393 0.000 0.873 98 N CB 0.167 38.473 38.487 -0.302 0.000 1.222 98 N HN 0.378 nan 8.380 nan 0.000 0.507 99 L N -0.271 120.824 121.223 -0.212 0.000 3.865 99 L HA -0.231 4.110 4.340 0.001 0.000 0.408 99 L C -0.602 176.348 176.870 0.133 0.000 1.209 99 L CA 0.611 55.465 54.840 0.025 0.000 0.940 99 L CB -1.770 40.282 42.059 -0.012 0.000 1.971 99 L HN 0.266 nan 8.230 nan 0.000 0.899 100 D N 1.262 121.682 120.400 0.032 0.000 2.424 100 D HA 0.251 4.891 4.640 0.001 0.000 0.244 100 D C 0.941 177.276 176.300 0.058 0.000 1.134 100 D CA 0.370 54.394 54.000 0.040 0.000 0.881 100 D CB 0.458 41.234 40.800 -0.041 0.000 1.191 100 D HN 0.196 nan 8.370 nan 0.000 0.445 101 R N 1.813 122.317 120.500 0.007 0.000 3.332 101 R HA -0.198 4.142 4.340 0.001 0.000 0.263 101 R C -0.881 175.424 176.300 0.007 0.000 1.053 101 R CA 0.455 56.475 56.100 -0.132 0.000 0.705 101 R CB -1.513 28.507 30.300 -0.467 0.000 1.166 101 R HN 0.458 nan 8.270 nan 0.000 0.427 102 D N 1.417 121.883 120.400 0.110 0.000 2.508 102 D HA 0.349 4.989 4.640 0.001 0.000 0.224 102 D C -0.204 176.102 176.300 0.011 0.000 1.171 102 D CA 0.121 54.176 54.000 0.090 0.000 1.006 102 D CB 0.179 41.130 40.800 0.252 0.000 1.073 102 D HN 0.384 nan 8.370 nan 0.000 0.513 103 I N 1.135 121.652 120.570 -0.088 0.000 2.841 103 I HA 0.676 4.847 4.170 0.001 0.000 0.298 103 I C -1.892 174.234 176.117 0.015 0.000 1.304 103 I CA -0.603 60.706 61.300 0.015 0.000 1.019 103 I CB 1.785 39.839 38.000 0.090 0.000 1.282 103 I HN 0.296 nan 8.210 nan 0.000 0.432 104 A N 6.928 129.867 122.820 0.198 0.000 2.574 104 A HA 0.797 5.118 4.320 0.001 0.000 0.297 104 A C -2.145 175.702 177.584 0.437 0.000 1.062 104 A CA -0.507 51.730 52.037 0.333 0.000 0.686 104 A CB 1.711 20.807 19.000 0.159 0.000 1.285 104 A HN 0.622 nan 8.150 nan 0.000 0.403 105 L N 1.381 122.934 121.223 0.551 0.000 2.346 105 L HA 0.704 5.045 4.340 0.001 0.000 0.274 105 L C -0.505 176.687 176.870 0.537 0.000 1.007 105 L CA -0.346 54.794 54.840 0.500 0.000 0.818 105 L CB 1.986 44.271 42.059 0.378 0.000 1.284 105 L HN 0.770 nan 8.230 nan 0.000 0.424 106 M N 3.560 123.448 119.600 0.480 0.000 2.197 106 M HA 0.394 4.875 4.480 0.001 0.000 0.301 106 M C -0.769 175.631 176.300 0.167 0.000 0.987 106 M CA -0.470 55.005 55.300 0.291 0.000 0.921 106 M CB 2.275 34.981 32.600 0.176 0.000 1.569 106 M HN 0.347 nan 8.290 nan 0.000 0.431 107 K N 4.077 124.417 120.400 -0.099 0.000 2.227 107 K HA 0.558 4.879 4.320 0.001 0.000 0.280 107 K C -1.044 175.370 176.600 -0.310 0.000 1.041 107 K CA -0.446 55.471 56.287 -0.617 0.000 0.905 107 K CB 0.917 32.916 32.500 -0.834 0.000 1.068 107 K HN 0.733 nan 8.250 nan 0.000 0.470 108 L N 4.406 125.451 121.223 -0.298 0.000 2.417 108 L HA 0.108 4.448 4.340 0.001 0.000 0.268 108 L C 1.630 178.417 176.870 -0.139 0.000 1.158 108 L CA -0.113 54.639 54.840 -0.146 0.000 0.819 108 L CB 0.645 42.650 42.059 -0.090 0.000 1.112 108 L HN 0.778 nan 8.230 nan 0.000 0.458 109 K N 1.194 121.547 120.400 -0.078 0.000 2.063 109 K HA -0.121 4.199 4.320 0.001 0.000 0.208 109 K C 0.084 176.648 176.600 -0.061 0.000 1.048 109 K CA 1.485 57.736 56.287 -0.060 0.000 0.928 109 K CB 0.209 32.690 32.500 -0.033 0.000 0.713 109 K HN 0.573 nan 8.250 nan 0.000 0.442 110 K N -0.420 119.946 120.400 -0.057 0.000 2.532 110 K HA 0.368 4.689 4.320 0.001 0.000 0.265 110 K C -3.092 173.476 176.600 -0.054 0.000 0.948 110 K CA -2.136 54.118 56.287 -0.055 0.000 0.842 110 K CB 1.620 34.098 32.500 -0.037 0.000 1.392 110 K HN -0.325 nan 8.250 nan 0.000 0.436 111 P HA -0.048 nan 4.420 nan 0.000 0.266 111 P C -0.349 176.924 177.300 -0.046 0.000 1.195 111 P CA -0.512 62.551 63.100 -0.061 0.000 0.768 111 P CB 0.538 32.184 31.700 -0.090 0.000 0.838 112 V N 0.140 120.047 119.914 -0.012 0.000 2.644 112 V HA 0.748 4.869 4.120 0.001 0.000 0.295 112 V C 0.126 176.180 176.094 -0.066 0.000 1.053 112 V CA -1.226 61.085 62.300 0.018 0.000 0.987 112 V CB 0.964 32.855 31.823 0.113 0.000 1.006 112 V HN 0.597 nan 8.190 nan 0.000 0.472 113 A N 3.608 126.405 122.820 -0.039 0.000 2.331 113 A HA 0.735 5.056 4.320 0.001 0.000 0.283 113 A C -0.301 177.334 177.584 0.085 0.000 1.142 113 A CA -0.406 51.571 52.037 -0.101 0.000 0.812 113 A CB -0.074 18.903 19.000 -0.038 0.000 1.074 113 A HN 0.661 nan 8.150 nan 0.000 0.497 114 F N 1.437 121.415 119.950 0.048 0.000 2.444 114 F HA 0.517 5.045 4.527 0.001 0.000 0.331 114 F C 1.332 177.173 175.800 0.068 0.000 1.167 114 F CA -0.070 57.973 58.000 0.072 0.000 1.262 114 F CB 0.831 39.886 39.000 0.091 0.000 1.196 114 F HN 0.777 nan 8.300 nan 0.000 0.583 115 S N -0.725 115.139 115.700 0.274 0.000 2.757 115 S HA 0.323 4.794 4.470 0.001 0.000 0.285 115 S C 0.058 174.633 174.600 -0.040 0.000 1.196 115 S CA -0.741 57.523 58.200 0.106 0.000 0.856 115 S CB 1.156 64.432 63.200 0.125 0.000 1.212 115 S HN 0.326 nan 8.310 nan 0.000 0.516 116 D N 0.058 120.284 120.400 -0.289 0.000 2.218 116 D HA 0.026 4.666 4.640 0.001 0.000 0.204 116 D C 0.757 176.677 176.300 -0.634 0.000 0.976 116 D CA 1.598 55.253 54.000 -0.575 0.000 0.853 116 D CB -0.301 39.929 40.800 -0.951 0.000 0.939 116 D HN 0.604 nan 8.370 nan 0.000 0.481 117 Y N -0.780 119.503 120.300 -0.028 0.000 2.444 117 Y HA 0.373 4.924 4.550 0.001 0.000 0.249 117 Y C 0.633 176.513 175.900 -0.035 0.000 1.134 117 Y CA -0.254 57.812 58.100 -0.056 0.000 1.261 117 Y CB 0.764 39.198 38.460 -0.045 0.000 1.143 117 Y HN -0.193 nan 8.280 nan 0.000 0.523 118 I N 0.476 121.117 120.570 0.119 0.000 2.468 118 I HA 0.358 4.528 4.170 0.001 0.000 0.285 118 I C -1.306 174.858 176.117 0.079 0.000 1.039 118 I CA -0.538 60.839 61.300 0.128 0.000 1.074 118 I CB 1.580 39.709 38.000 0.214 0.000 1.228 118 I HN 0.034 nan 8.210 nan 0.000 0.436 119 H N 7.114 126.082 119.070 -0.171 0.000 3.087 119 H HA 0.387 4.944 4.556 0.001 0.000 0.348 119 H C -2.907 172.325 175.328 -0.161 0.000 1.092 119 H CA -0.948 54.877 56.048 -0.373 0.000 1.285 119 H CB 3.060 32.699 29.762 -0.204 0.000 1.875 119 H HN 0.221 nan 8.280 nan 0.000 0.512 120 P HA 0.103 nan 4.420 nan 0.000 0.274 120 P C -0.582 176.739 177.300 0.035 0.000 1.231 120 P CA -0.286 62.709 63.100 -0.175 0.000 0.790 120 P CB 1.823 33.352 31.700 -0.284 0.000 0.951 121 V N 2.613 122.503 119.914 -0.041 0.000 2.837 121 V HA 0.250 4.371 4.120 0.001 0.000 0.310 121 V C -0.071 175.849 176.094 -0.291 0.000 1.059 121 V CA -0.469 61.562 62.300 -0.448 0.000 1.004 121 V CB 1.325 32.563 31.823 -0.976 0.000 1.045 121 V HN 0.701 nan 8.190 nan 0.000 0.465 122 C N 5.422 124.491 119.300 -0.385 0.000 2.466 122 C HA 0.485 4.945 4.460 0.001 0.000 0.379 122 C C 0.204 175.134 174.990 -0.099 0.000 1.251 122 C CA -0.864 57.969 59.018 -0.308 0.000 2.263 122 C CB -0.045 27.262 27.740 -0.721 0.000 2.511 122 C HN 0.710 nan 8.230 nan 0.000 0.573 123 L N 4.969 126.225 121.223 0.054 0.000 2.312 123 L HA 0.391 4.731 4.340 0.001 0.000 0.281 123 L C -1.767 175.307 176.870 0.340 0.000 1.070 123 L CA -1.307 53.640 54.840 0.179 0.000 0.805 123 L CB 1.064 43.202 42.059 0.132 0.000 1.174 123 L HN 0.476 nan 8.230 nan 0.000 0.434 124 P HA 0.094 nan 4.420 nan 0.000 0.271 124 P C -1.463 175.947 177.300 0.182 0.000 1.218 124 P CA -0.414 62.808 63.100 0.203 0.000 0.780 124 P CB 0.901 32.648 31.700 0.078 0.000 0.901 125 D N 0.776 121.166 120.400 -0.018 0.000 2.437 125 D HA 0.264 4.905 4.640 0.001 0.000 0.259 125 D C 1.398 177.430 176.300 -0.446 0.000 1.118 125 D CA -0.828 53.158 54.000 -0.024 0.000 1.017 125 D CB 0.626 41.415 40.800 -0.018 0.000 1.120 125 D HN 0.049 nan 8.370 nan 0.000 0.541 126 R N 0.042 120.279 120.500 -0.439 0.000 2.113 126 R HA -0.223 4.118 4.340 0.001 0.000 0.244 126 R C 1.519 177.491 176.300 -0.547 0.000 1.142 126 R CA 1.864 57.523 56.100 -0.735 0.000 0.953 126 R CB -0.662 29.544 30.300 -0.155 0.000 0.860 126 R HN 0.576 nan 8.270 nan 0.000 0.438 127 E N -0.068 119.939 120.200 -0.322 0.000 2.152 127 E HA -0.019 4.332 4.350 0.001 0.000 0.192 127 E C 0.039 176.465 176.600 -0.289 0.000 0.983 127 E CA 0.975 57.224 56.400 -0.251 0.000 0.818 127 E CB -0.252 29.351 29.700 -0.162 0.000 0.758 127 E HN 0.337 nan 8.360 nan 0.000 0.467 128 T N 2.781 117.120 114.554 -0.360 0.000 2.793 128 T HA 0.097 4.448 4.350 0.001 0.000 0.289 128 T C 0.872 175.343 174.700 -0.382 0.000 0.956 128 T CA 0.093 61.935 62.100 -0.430 0.000 1.177 128 T CB 0.724 69.164 68.868 -0.714 0.000 0.897 128 T HN 0.028 nan 8.240 nan 0.000 0.533 129 L N 2.152 123.316 121.223 -0.099 0.000 2.143 129 L HA -0.136 4.204 4.340 0.001 0.000 0.481 129 L C 0.775 177.575 176.870 -0.117 0.000 0.721 129 L CA 0.970 55.810 54.840 0.001 0.000 3.051 129 L CB -1.229 40.799 42.059 -0.051 0.000 0.790 129 L HN 0.656 nan 8.230 nan 0.000 0.723 130 L N 2.099 123.174 121.223 -0.246 0.000 2.376 130 L HA 0.124 4.465 4.340 0.001 0.000 0.250 130 L C 0.359 176.998 176.870 -0.385 0.000 1.335 130 L CA 0.557 55.184 54.840 -0.355 0.000 1.214 130 L CB -0.277 41.536 42.059 -0.410 0.000 1.395 130 L HN 0.328 nan 8.230 nan 0.000 0.424 131 Q N 1.322 120.820 119.800 -0.504 0.000 2.372 131 Q HA 0.512 4.853 4.340 0.001 0.000 0.273 131 Q C -0.277 175.444 176.000 -0.465 0.000 1.078 131 Q CA -0.829 54.612 55.803 -0.602 0.000 0.806 131 Q CB 2.753 30.872 28.738 -1.031 0.000 1.332 131 Q HN 0.532 nan 8.270 nan 0.000 0.435 132 A N 0.826 123.469 122.820 -0.296 0.000 2.567 132 A HA 0.377 4.698 4.320 0.001 0.000 0.240 132 A C 1.220 178.747 177.584 -0.095 0.000 1.053 132 A CA 1.372 53.306 52.037 -0.171 0.000 0.755 132 A CB -0.649 18.271 19.000 -0.134 0.000 0.978 132 A HN 1.082 nan 8.150 nan 0.000 0.507 133 G N 0.899 109.694 108.800 -0.008 0.000 2.284 133 G HA2 -0.222 3.738 3.960 0.001 0.000 0.230 133 G HA3 -0.222 3.738 3.960 0.001 0.000 0.230 133 G C 0.108 175.144 174.900 0.226 0.000 1.021 133 G CA 0.286 45.444 45.100 0.097 0.000 0.619 133 G HN 0.792 nan 8.290 nan 0.000 0.510 134 Y N 2.097 122.363 120.300 -0.056 0.000 2.425 134 Y HA 0.544 5.095 4.550 0.001 0.000 0.331 134 Y C 1.149 177.030 175.900 -0.032 0.000 1.157 134 Y CA -0.672 57.397 58.100 -0.052 0.000 1.372 134 Y CB 0.626 39.041 38.460 -0.074 0.000 1.253 134 Y HN 0.132 nan 8.280 nan 0.000 0.536 135 K N 1.789 122.238 120.400 0.082 0.000 2.130 135 K HA 0.637 4.957 4.320 0.001 0.000 0.268 135 K C 0.344 176.924 176.600 -0.034 0.000 0.983 135 K CA -0.530 55.776 56.287 0.032 0.000 0.893 135 K CB 1.411 33.914 32.500 0.006 0.000 1.066 135 K HN 0.861 nan 8.250 nan 0.000 0.450 136 G N 1.163 109.870 108.800 -0.154 0.000 2.735 136 G HA2 0.534 4.495 3.960 0.001 0.000 0.301 136 G HA3 0.534 4.495 3.960 0.001 0.000 0.301 136 G C -1.334 173.212 174.900 -0.590 0.000 1.279 136 G CA -0.640 44.052 45.100 -0.681 0.000 1.019 136 G HN 0.524 nan 8.290 nan 0.000 0.497 137 R N -0.589 119.537 120.500 -0.622 0.000 2.561 137 R HA 0.613 4.953 4.340 0.001 0.000 0.297 137 R C -1.632 174.538 176.300 -0.217 0.000 0.969 137 R CA -0.434 55.518 56.100 -0.246 0.000 0.879 137 R CB 2.107 32.387 30.300 -0.034 0.000 1.178 137 R HN 0.332 nan 8.270 nan 0.000 0.445 138 V N 3.103 122.989 119.914 -0.046 0.000 2.555 138 V HA 0.552 4.672 4.120 0.001 0.000 0.302 138 V C -0.246 175.868 176.094 0.034 0.000 1.038 138 V CA -0.636 61.713 62.300 0.082 0.000 0.887 138 V CB 1.926 33.889 31.823 0.233 0.000 0.991 138 V HN 1.000 nan 8.190 nan 0.000 0.434 139 T N 0.389 114.953 114.554 0.017 0.000 2.906 139 T HA 0.961 5.311 4.350 0.001 0.000 0.295 139 T C -0.205 174.410 174.700 -0.141 0.000 1.061 139 T CA -0.343 61.697 62.100 -0.100 0.000 1.000 139 T CB 2.139 70.908 68.868 -0.165 0.000 1.103 139 T HN 1.461 nan 8.240 nan 0.000 0.486 140 G N -0.209 108.416 108.800 -0.292 0.000 2.328 140 G HA2 0.398 4.359 3.960 0.001 0.000 0.295 140 G HA3 0.398 4.359 3.960 0.001 0.000 0.295 140 G C -1.268 173.441 174.900 -0.319 0.000 1.413 140 G CA -0.864 44.063 45.100 -0.289 0.000 0.817 140 G HN 0.673 nan 8.290 nan 0.000 0.546 141 W N 1.156 122.480 121.300 0.041 0.000 3.102 141 W HA 0.384 5.045 4.660 0.001 0.000 0.401 141 W C 1.096 177.639 176.519 0.040 0.000 1.070 141 W CA -0.182 57.178 57.345 0.025 0.000 1.921 141 W CB 0.804 30.278 29.460 0.023 0.000 1.118 141 W HN 0.816 nan 8.180 nan 0.000 0.647 142 G N 1.281 110.204 108.800 0.206 0.000 2.653 142 G HA2 0.024 3.985 3.960 0.001 0.000 0.265 142 G HA3 0.024 3.985 3.960 0.001 0.000 0.265 142 G C 0.132 175.105 174.900 0.122 0.000 1.237 142 G CA -0.574 44.621 45.100 0.159 0.000 0.946 142 G HN 0.123 nan 8.290 nan 0.000 0.522 143 N N -0.918 117.843 118.700 0.101 0.000 2.441 143 N HA 0.043 4.783 4.740 0.001 0.000 0.251 143 N C 1.196 176.747 175.510 0.069 0.000 1.242 143 N CA -0.358 52.740 53.050 0.080 0.000 0.898 143 N CB 1.101 39.630 38.487 0.070 0.000 1.100 143 N HN 0.305 nan 8.380 nan 0.000 0.443 144 L N 0.590 121.848 121.223 0.058 0.000 2.509 144 L HA 0.135 4.476 4.340 0.001 0.000 0.222 144 L C 0.382 177.278 176.870 0.044 0.000 1.123 144 L CA 0.883 55.752 54.840 0.049 0.000 0.856 144 L CB -0.154 41.930 42.059 0.042 0.000 0.985 144 L HN 0.478 nan 8.230 nan 0.000 0.456 145 K N -0.597 119.830 120.400 0.045 0.000 2.536 145 K HA 0.276 4.597 4.320 0.001 0.000 0.269 145 K C -0.712 175.913 176.600 0.042 0.000 0.965 145 K CA -0.748 55.563 56.287 0.039 0.000 0.860 145 K CB 2.576 35.095 32.500 0.033 0.000 1.423 145 K HN -0.164 nan 8.250 nan 0.000 0.438 151 Q N 1.343 121.173 119.800 0.051 0.000 2.365 151 Q HA 0.526 4.866 4.340 0.001 0.000 0.269 151 Q C -2.659 173.381 176.000 0.067 0.000 1.061 151 Q CA -1.911 53.933 55.803 0.067 0.000 0.816 151 Q CB 3.023 31.802 28.738 0.068 0.000 1.325 151 Q HN 0.211 nan 8.270 nan 0.000 0.446 152 P HA 0.038 nan 4.420 nan 0.000 0.276 152 P C -0.070 177.281 177.300 0.084 0.000 1.244 152 P CA -0.278 62.868 63.100 0.077 0.000 0.801 152 P CB 1.339 33.088 31.700 0.081 0.000 1.006 153 S N -0.020 115.711 115.700 0.051 0.000 2.486 153 S HA 0.147 4.617 4.470 0.001 0.000 0.220 153 S C 0.804 175.422 174.600 0.030 0.000 1.011 153 S CA 0.107 58.328 58.200 0.036 0.000 0.921 153 S CB -0.075 63.135 63.200 0.017 0.000 0.785 153 S HN 0.299 nan 8.310 nan 0.000 0.517 154 V N 1.397 121.317 119.914 0.010 0.000 3.040 154 V HA 0.480 4.600 4.120 0.001 0.000 0.312 154 V C -0.625 175.421 176.094 -0.080 0.000 1.115 154 V CA -1.263 60.960 62.300 -0.128 0.000 0.998 154 V CB 2.046 33.687 31.823 -0.304 0.000 1.042 154 V HN 0.457 nan 8.190 nan 0.000 0.433 155 L N 3.882 124.973 121.223 -0.220 0.000 2.578 155 L HA 0.125 4.465 4.340 0.001 0.000 0.279 155 L C 0.143 176.816 176.870 -0.328 0.000 1.227 155 L CA 1.036 55.543 54.840 -0.556 0.000 0.900 155 L CB 0.188 41.892 42.059 -0.592 0.000 1.144 155 L HN 0.618 nan 8.230 nan 0.000 0.496 156 Q N 3.824 123.440 119.800 -0.307 0.000 2.215 156 Q HA 0.614 4.955 4.340 0.001 0.000 0.256 156 Q C -1.045 174.866 176.000 -0.148 0.000 0.972 156 Q CA -0.554 55.157 55.803 -0.155 0.000 0.889 156 Q CB 2.304 30.993 28.738 -0.081 0.000 1.281 156 Q HN 0.570 nan 8.270 nan 0.000 0.456 157 V N 0.781 120.648 119.914 -0.079 0.000 2.841 157 V HA 0.746 4.866 4.120 0.001 0.000 0.310 157 V C -1.598 174.493 176.094 -0.005 0.000 1.090 157 V CA -0.660 61.606 62.300 -0.058 0.000 0.930 157 V CB 2.300 34.081 31.823 -0.070 0.000 1.014 157 V HN 0.521 nan 8.190 nan 0.000 0.425 158 V N 6.126 126.052 119.914 0.020 0.000 2.851 158 V HA 0.661 4.782 4.120 0.001 0.000 0.307 158 V C -1.228 174.904 176.094 0.064 0.000 1.129 158 V CA -0.669 61.670 62.300 0.064 0.000 0.932 158 V CB 2.616 34.498 31.823 0.098 0.000 1.024 158 V HN 0.994 nan 8.190 nan 0.000 0.426 159 N N 6.209 124.962 118.700 0.088 0.000 2.419 159 N HA 0.682 5.423 4.740 0.001 0.000 0.277 159 N C -1.140 174.423 175.510 0.089 0.000 1.006 159 N CA -0.166 52.922 53.050 0.062 0.000 0.923 159 N CB 1.884 40.416 38.487 0.075 0.000 1.140 159 N HN 0.584 nan 8.380 nan 0.000 0.488 160 L N 2.665 123.895 121.223 0.012 0.000 2.401 160 L HA 0.559 4.899 4.340 0.001 0.000 0.266 160 L C -2.383 174.438 176.870 -0.082 0.000 0.991 160 L CA -1.944 52.842 54.840 -0.092 0.000 0.818 160 L CB 3.137 45.225 42.059 0.048 0.000 1.321 160 L HN 0.249 nan 8.230 nan 0.000 0.413 161 P HA 0.259 nan 4.420 nan 0.000 0.284 161 P C -0.498 176.771 177.300 -0.051 0.000 1.253 161 P CA -0.286 62.744 63.100 -0.118 0.000 0.800 161 P CB 1.262 32.849 31.700 -0.189 0.000 0.961 162 I N 2.134 122.709 120.570 0.007 0.000 2.692 162 I HA 0.072 4.243 4.170 0.001 0.000 0.284 162 I C 0.614 176.658 176.117 -0.122 0.000 1.159 162 I CA -0.074 61.189 61.300 -0.062 0.000 1.423 162 I CB 0.598 38.526 38.000 -0.121 0.000 1.380 162 I HN 0.064 nan 8.210 nan 0.000 0.580 163 V N 5.264 125.069 119.914 -0.182 0.000 2.667 163 V HA 0.209 4.330 4.120 0.001 0.000 0.308 163 V C -0.152 175.815 176.094 -0.213 0.000 1.048 163 V CA -0.919 61.230 62.300 -0.252 0.000 0.928 163 V CB 1.786 33.307 31.823 -0.503 0.000 1.004 163 V HN 0.643 nan 8.190 nan 0.000 0.444 164 E N 2.505 122.600 120.200 -0.176 0.000 2.452 164 E HA 0.056 4.406 4.350 0.001 0.000 0.261 164 E C 1.142 177.673 176.600 -0.115 0.000 0.987 164 E CA 0.179 56.504 56.400 -0.124 0.000 0.926 164 E CB 0.315 29.961 29.700 -0.091 0.000 0.934 164 E HN 0.404 nan 8.360 nan 0.000 0.452 165 R N 3.465 123.927 120.500 -0.064 0.000 2.103 165 R HA -0.158 4.183 4.340 0.001 0.000 0.242 165 R C -0.784 175.514 176.300 -0.003 0.000 1.142 165 R CA 1.536 57.625 56.100 -0.018 0.000 0.960 165 R CB -1.354 28.956 30.300 0.017 0.000 0.858 165 R HN 0.478 nan 8.270 nan 0.000 0.439 166 P HA -0.182 nan 4.420 nan 0.000 0.216 166 P C 1.656 178.962 177.300 0.010 0.000 1.153 166 P CA 1.237 64.341 63.100 0.007 0.000 0.858 166 P CB -0.061 31.639 31.700 -0.001 0.000 0.789 167 V N -1.743 118.151 119.914 -0.034 0.000 2.667 167 V HA -0.204 3.916 4.120 0.001 0.000 0.252 167 V C 1.902 177.972 176.094 -0.040 0.000 1.065 167 V CA 1.846 64.124 62.300 -0.036 0.000 1.083 167 V CB -1.410 30.361 31.823 -0.086 0.000 0.692 167 V HN 0.133 nan 8.190 nan 0.000 0.468 168 c N 1.369 119.912 118.600 -0.095 0.000 2.436 168 c HA -0.078 4.493 4.570 0.001 0.000 0.277 168 c C 2.750 176.995 174.090 0.258 0.000 1.241 168 c CA 1.594 57.926 56.329 0.006 0.000 1.721 168 c CB -1.029 41.459 42.510 -0.036 0.000 2.043 168 c HN 0.755 nan 8.230 nan 0.000 0.472 169 K N 0.896 121.405 120.400 0.181 0.000 2.211 169 K HA -0.149 4.172 4.320 0.001 0.000 0.203 169 K C 0.761 177.450 176.600 0.149 0.000 1.050 169 K CA 1.949 58.342 56.287 0.176 0.000 0.945 169 K CB -0.616 31.956 32.500 0.121 0.000 0.732 169 K HN 0.334 nan 8.250 nan 0.000 0.451 170 D N 1.036 121.515 120.400 0.130 0.000 2.349 170 D HA -0.018 4.622 4.640 0.001 0.000 0.224 170 D C 1.187 177.579 176.300 0.153 0.000 1.029 170 D CA 0.701 54.771 54.000 0.117 0.000 0.879 170 D CB 0.381 41.234 40.800 0.090 0.000 0.906 170 D HN 0.430 nan 8.370 nan 0.000 0.528 171 S N -1.848 113.986 115.700 0.222 0.000 2.540 171 S HA 0.134 4.604 4.470 0.001 0.000 0.218 171 S C 0.787 175.522 174.600 0.225 0.000 0.977 171 S CA -0.331 58.022 58.200 0.256 0.000 0.918 171 S CB 0.773 64.227 63.200 0.423 0.000 0.806 171 S HN 0.034 nan 8.310 nan 0.000 0.496 172 T N 0.317 114.991 114.554 0.201 0.000 2.868 172 T HA 0.480 4.831 4.350 0.001 0.000 0.306 172 T C -0.129 174.629 174.700 0.096 0.000 1.224 172 T CA -0.777 61.421 62.100 0.164 0.000 1.012 172 T CB 1.594 70.593 68.868 0.218 0.000 1.221 172 T HN 0.147 nan 8.240 nan 0.000 0.499 173 R N 1.292 121.823 120.500 0.052 0.000 2.276 173 R HA 0.279 4.620 4.340 0.001 0.000 0.196 173 R C 0.669 176.955 176.300 -0.023 0.000 0.961 173 R CA -0.046 56.062 56.100 0.013 0.000 1.024 173 R CB 0.087 30.384 30.300 -0.006 0.000 0.940 173 R HN 0.438 nan 8.270 nan 0.000 0.480 174 I N 2.107 122.652 120.570 -0.042 0.000 2.634 174 I HA 0.011 4.181 4.170 0.001 0.000 0.284 174 I C 0.803 176.879 176.117 -0.067 0.000 1.124 174 I CA -0.142 61.080 61.300 -0.130 0.000 1.417 174 I CB 0.413 38.229 38.000 -0.307 0.000 1.396 174 I HN 0.040 nan 8.210 nan 0.000 0.571 175 R N 5.891 126.337 120.500 -0.089 0.000 2.296 175 R HA 0.246 4.586 4.340 0.001 0.000 0.323 175 R C -0.631 175.667 176.300 -0.005 0.000 1.067 175 R CA -0.539 55.538 56.100 -0.039 0.000 0.946 175 R CB 0.344 30.610 30.300 -0.056 0.000 0.991 175 R HN 0.356 nan 8.270 nan 0.000 0.448 176 I N 4.346 124.950 120.570 0.057 0.000 2.428 176 I HA 0.136 4.307 4.170 0.001 0.000 0.289 176 I C 1.051 177.229 176.117 0.102 0.000 1.019 176 I CA -0.043 61.331 61.300 0.125 0.000 1.351 176 I CB 1.092 39.212 38.000 0.201 0.000 1.412 176 I HN 0.718 nan 8.210 nan 0.000 0.513 177 T N 0.456 115.081 114.554 0.119 0.000 2.938 177 T HA 0.364 4.715 4.350 0.001 0.000 0.285 177 T C 0.611 175.374 174.700 0.106 0.000 1.028 177 T CA -0.646 61.503 62.100 0.081 0.000 1.005 177 T CB 1.724 70.620 68.868 0.046 0.000 1.157 177 T HN 0.436 nan 8.240 nan 0.000 0.550 178 D N 0.446 120.885 120.400 0.065 0.000 2.310 178 D HA -0.026 4.614 4.640 0.001 0.000 0.212 178 D C 1.046 177.388 176.300 0.070 0.000 0.965 178 D CA 0.639 54.675 54.000 0.060 0.000 0.879 178 D CB -0.123 40.679 40.800 0.005 0.000 0.921 178 D HN 0.463 nan 8.370 nan 0.000 0.510 179 N N -0.013 118.735 118.700 0.079 0.000 2.370 179 N HA 0.072 4.813 4.740 0.001 0.000 0.198 179 N C 0.224 175.874 175.510 0.234 0.000 1.156 179 N CA 0.244 53.359 53.050 0.109 0.000 0.839 179 N CB 0.502 39.010 38.487 0.034 0.000 0.989 179 N HN 0.291 nan 8.380 nan 0.000 0.468 180 M N 0.051 119.815 119.600 0.273 0.000 2.619 180 M HA 0.486 4.966 4.480 0.001 0.000 0.297 180 M C -1.155 175.351 176.300 0.344 0.000 1.229 180 M CA -1.059 54.405 55.300 0.272 0.000 0.860 180 M CB 2.508 35.292 32.600 0.306 0.000 1.741 180 M HN -0.059 nan 8.290 nan 0.000 0.462 181 F N -0.166 119.842 119.950 0.096 0.000 2.626 181 F HA 0.887 5.414 4.527 0.001 0.000 0.311 181 F C -0.921 174.745 175.800 -0.223 0.000 1.088 181 F CA -1.405 56.558 58.000 -0.063 0.000 0.949 181 F CB 0.848 39.749 39.000 -0.165 0.000 1.322 181 F HN 0.829 nan 8.300 nan 0.000 0.461 182 c N 1.822 120.258 118.600 -0.272 0.000 2.562 182 c HA 1.029 5.600 4.570 0.001 0.000 0.332 182 c C -0.505 173.408 174.090 -0.295 0.000 1.201 182 c CA -0.066 55.866 56.329 -0.662 0.000 1.803 182 c CB 0.774 42.453 42.510 -1.384 0.000 2.328 182 c HN 1.577 nan 8.230 nan 0.000 0.500 183 A N 1.456 124.168 122.820 -0.180 0.000 2.488 183 A HA 0.709 5.030 4.320 0.001 0.000 0.298 183 A C -1.521 176.120 177.584 0.096 0.000 1.044 183 A CA -0.447 51.559 52.037 -0.052 0.000 0.693 183 A CB 0.577 19.526 19.000 -0.086 0.000 1.272 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.294 121.712 120.300 0.197 0.000 2.336 184 Y HA 0.248 4.799 4.550 0.001 0.000 0.331 184 Y C 1.519 177.542 175.900 0.205 0.000 1.211 184 Y CA 0.290 58.491 58.100 0.168 0.000 1.346 184 Y CB 1.080 39.597 38.460 0.096 0.000 1.271 184 Y HN 0.765 nan 8.280 nan 0.000 0.538 185 K N 1.331 121.954 120.400 0.372 0.000 2.432 185 K HA -0.013 4.307 4.320 0.001 0.000 0.196 185 K C -0.011 176.692 176.600 0.170 0.000 1.038 185 K CA 0.229 56.688 56.287 0.286 0.000 0.986 185 K CB -0.025 32.619 32.500 0.241 0.000 0.782 185 K HN 0.591 nan 8.250 nan 0.000 0.485 186 K N 1.112 121.322 120.400 -0.317 0.000 4.127 186 K HA -0.265 4.056 4.320 0.001 0.000 0.554 186 K C -0.238 176.086 176.600 -0.460 0.000 2.533 186 K CA 1.066 57.025 56.287 -0.547 0.000 1.971 186 K CB -0.072 31.780 32.500 -1.080 0.000 1.601 186 K HN 0.216 nan 8.250 nan 0.000 0.443 187 R N -0.174 120.186 120.500 -0.232 0.000 3.029 187 R HA 0.788 5.128 4.340 0.001 0.000 0.239 187 R C -0.197 176.208 176.300 0.174 0.000 1.351 187 R CA -0.703 55.413 56.100 0.026 0.000 1.052 187 R CB 2.025 32.334 30.300 0.015 0.000 1.354 187 R HN 0.832 nan 8.270 nan 0.000 0.499 188 G N 0.740 109.653 108.800 0.187 0.000 2.351 188 G HA2 0.261 4.221 3.960 0.001 0.000 0.472 188 G HA3 0.261 4.221 3.960 0.001 0.000 0.472 188 G C -2.050 172.956 174.900 0.176 0.000 1.570 188 G CA -0.666 44.548 45.100 0.190 0.000 0.921 188 G HN 0.574 nan 8.290 nan 0.000 0.674 189 D N -0.527 119.956 120.400 0.138 0.000 2.742 189 D HA 0.729 5.370 4.640 0.001 0.000 0.262 189 D C 0.334 176.705 176.300 0.118 0.000 1.240 189 D CA 0.666 54.743 54.000 0.128 0.000 0.752 189 D CB 1.526 42.378 40.800 0.087 0.000 1.290 189 D HN 1.212 nan 8.370 nan 0.000 0.420 190 A N 0.202 123.094 122.820 0.120 0.000 2.280 190 A HA 0.716 5.036 4.320 0.001 0.000 0.268 190 A C 0.128 177.759 177.584 0.078 0.000 1.111 190 A CA -0.060 52.039 52.037 0.103 0.000 0.814 190 A CB 0.585 19.643 19.000 0.096 0.000 1.093 190 A HN 0.709 nan 8.150 nan 0.000 0.498 191 c N -1.377 117.273 118.600 0.083 0.000 3.276 191 c HA 0.537 5.108 4.570 0.001 0.000 0.370 191 c C -0.153 173.995 174.090 0.097 0.000 1.624 191 c CA -0.499 55.879 56.329 0.081 0.000 1.179 191 c CB 0.703 43.257 42.510 0.074 0.000 1.909 191 c HN 1.050 nan 8.230 nan 0.000 0.434 192 E N 0.076 120.332 120.200 0.094 0.000 2.452 192 E HA 0.367 4.718 4.350 0.001 0.000 0.261 192 E C 1.040 177.710 176.600 0.116 0.000 0.987 192 E CA 1.611 58.074 56.400 0.105 0.000 0.926 192 E CB 0.169 29.922 29.700 0.088 0.000 0.934 192 E HN 1.432 nan 8.360 nan 0.000 0.452 193 G N 4.289 113.168 108.800 0.132 0.000 2.234 193 G HA2 -0.242 3.718 3.960 0.001 0.000 0.235 193 G HA3 -0.242 3.718 3.960 0.001 0.000 0.235 193 G C 0.622 175.625 174.900 0.173 0.000 0.997 193 G CA 0.301 45.490 45.100 0.149 0.000 0.623 193 G HN 0.676 nan 8.290 nan 0.000 0.514 194 D N 0.962 121.453 120.400 0.153 0.000 2.346 194 D HA 0.193 4.834 4.640 0.001 0.000 0.206 194 D C 1.410 177.800 176.300 0.150 0.000 1.001 194 D CA 0.708 54.796 54.000 0.147 0.000 0.871 194 D CB 0.126 40.999 40.800 0.122 0.000 0.943 194 D HN 0.380 nan 8.370 nan 0.000 0.518 195 S N -0.460 115.334 115.700 0.157 0.000 2.558 195 S HA 0.274 4.744 4.470 0.001 0.000 0.287 195 S C 1.607 176.269 174.600 0.104 0.000 1.321 195 S CA 0.828 59.126 58.200 0.163 0.000 1.048 195 S CB 0.918 64.254 63.200 0.227 0.000 0.844 195 S HN 0.469 nan 8.310 nan 0.000 0.512 196 G N 1.595 110.454 108.800 0.098 0.000 2.267 196 G HA2 -0.208 3.753 3.960 0.001 0.000 0.257 196 G HA3 -0.208 3.753 3.960 0.001 0.000 0.257 196 G C 0.455 175.449 174.900 0.157 0.000 0.998 196 G CA 0.066 45.222 45.100 0.093 0.000 0.620 196 G HN 1.153 nan 8.290 nan 0.000 0.529 197 G N 0.898 109.803 108.800 0.176 0.000 2.634 197 G HA2 0.562 4.523 3.960 0.001 0.000 0.255 197 G HA3 0.562 4.523 3.960 0.001 0.000 0.255 197 G C -1.924 173.118 174.900 0.236 0.000 1.205 197 G CA -0.159 45.058 45.100 0.195 0.000 0.884 197 G HN 0.377 nan 8.290 nan 0.000 0.549 198 P HA 0.267 nan 4.420 nan 0.000 0.288 198 P C -1.380 176.100 177.300 0.299 0.000 1.267 198 P CA -0.445 62.811 63.100 0.259 0.000 0.815 198 P CB 1.398 33.232 31.700 0.223 0.000 0.989 199 F N 5.236 125.283 119.950 0.162 0.000 2.361 199 F HA 0.400 4.928 4.527 0.001 0.000 0.364 199 F C -0.508 175.355 175.800 0.105 0.000 1.117 199 F CA -0.579 57.473 58.000 0.085 0.000 1.071 199 F CB 0.827 39.783 39.000 -0.074 0.000 1.188 199 F HN 0.181 nan 8.300 nan 0.000 0.464 200 V N 4.411 124.230 119.914 -0.158 0.000 2.919 200 V HA 0.723 4.843 4.120 0.001 0.000 0.316 200 V C -0.720 175.363 176.094 -0.018 0.000 1.077 200 V CA -0.965 61.343 62.300 0.014 0.000 0.977 200 V CB 2.069 33.963 31.823 0.119 0.000 1.039 200 V HN 0.850 nan 8.190 nan 0.000 0.441 201 M N 2.404 122.076 119.600 0.121 0.000 2.501 201 M HA 0.536 5.017 4.480 0.001 0.000 0.293 201 M C -0.888 175.350 176.300 -0.103 0.000 1.192 201 M CA -0.561 54.747 55.300 0.014 0.000 0.886 201 M CB 2.793 35.381 32.600 -0.021 0.000 1.710 201 M HN 0.790 nan 8.290 nan 0.000 0.457 202 K N 1.161 121.260 120.400 -0.503 0.000 2.234 202 K HA 0.378 4.698 4.320 0.001 0.000 0.277 202 K C 0.213 176.578 176.600 -0.391 0.000 1.038 202 K CA -0.154 55.624 56.287 -0.849 0.000 0.888 202 K CB 1.557 33.159 32.500 -1.497 0.000 1.091 202 K HN 0.752 nan 8.250 nan 0.000 0.467 203 S N 3.711 119.295 115.700 -0.192 0.000 2.154 203 S HA -0.160 4.310 4.470 0.001 0.000 0.154 203 S C 0.886 175.395 174.600 -0.152 0.000 1.392 203 S CA 1.256 59.386 58.200 -0.117 0.000 2.418 203 S CB -0.424 62.790 63.200 0.022 0.000 0.325 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 1.077 119.769 118.700 -0.014 0.000 2.178 204 N HA -0.377 4.364 4.740 0.001 0.000 0.229 204 N C -0.250 175.253 175.510 -0.012 0.000 1.390 204 N CA 1.174 54.227 53.050 0.005 0.000 0.820 204 N CB -1.557 36.958 38.487 0.046 0.000 1.303 204 N HN 0.676 nan 8.380 nan 0.000 0.628 205 N N -1.113 117.555 118.700 -0.053 0.000 2.741 205 N HA -0.159 4.581 4.740 0.001 0.000 0.250 205 N C -0.803 174.629 175.510 -0.131 0.000 1.115 205 N CA 1.275 54.259 53.050 -0.110 0.000 0.724 205 N CB -0.840 37.604 38.487 -0.072 0.000 1.090 205 N HN 0.637 nan 8.380 nan 0.000 0.558 206 R N -0.754 119.687 120.500 -0.098 0.000 2.598 206 R HA 0.378 4.718 4.340 0.001 0.000 0.279 206 R C -0.214 175.932 176.300 -0.258 0.000 0.984 206 R CA -0.494 55.522 56.100 -0.140 0.000 0.999 206 R CB 0.716 30.890 30.300 -0.210 0.000 1.114 206 R HN 0.041 nan 8.270 nan 0.000 0.493 207 W N 1.512 122.681 121.300 -0.218 0.000 2.316 207 W HA 0.274 4.934 4.660 0.001 0.000 0.311 207 W C -0.497 175.714 176.519 -0.513 0.000 1.217 207 W CA 0.066 57.250 57.345 -0.268 0.000 1.199 207 W CB 0.520 29.778 29.460 -0.337 0.000 1.202 207 W HN 0.386 nan 8.180 nan 0.000 0.528 208 Y N 1.169 121.442 120.300 -0.045 0.000 2.446 208 Y HA 0.224 4.775 4.550 0.001 0.000 0.345 208 Y C 0.110 175.974 175.900 -0.060 0.000 0.984 208 Y CA -1.384 56.669 58.100 -0.079 0.000 1.058 208 Y CB 1.877 40.305 38.460 -0.054 0.000 1.220 208 Y HN 0.304 nan 8.280 nan 0.000 0.455 209 Q N 3.305 123.148 119.800 0.071 0.000 2.337 209 Q HA 0.208 4.549 4.340 0.001 0.000 0.255 209 Q C 0.005 176.137 176.000 0.220 0.000 0.997 209 Q CA -0.380 55.486 55.803 0.106 0.000 0.925 209 Q CB 0.632 29.400 28.738 0.050 0.000 1.212 209 Q HN 0.753 nan 8.270 nan 0.000 0.436 210 M N 1.962 121.736 119.600 0.289 0.000 2.486 210 M HA 0.276 4.757 4.480 0.001 0.000 0.264 210 M C 0.735 177.271 176.300 0.393 0.000 1.125 210 M CA 0.561 56.021 55.300 0.267 0.000 1.144 210 M CB 0.065 32.775 32.600 0.185 0.000 1.353 210 M HN 0.577 nan 8.290 nan 0.000 0.466 211 G N 0.144 109.257 108.800 0.521 0.000 2.695 211 G HA2 0.729 4.690 3.960 0.001 0.000 0.290 211 G HA3 0.729 4.690 3.960 0.001 0.000 0.290 211 G C -1.477 173.649 174.900 0.377 0.000 1.410 211 G CA -0.614 44.756 45.100 0.449 0.000 0.844 211 G HN 0.121 nan 8.290 nan 0.000 0.478 212 I N 0.602 121.355 120.570 0.306 0.000 2.465 212 I HA 0.260 4.431 4.170 0.001 0.000 0.291 212 I C 0.010 176.278 176.117 0.252 0.000 1.014 212 I CA -1.070 60.398 61.300 0.281 0.000 1.093 212 I CB 2.331 40.459 38.000 0.213 0.000 1.267 212 I HN 0.121 nan 8.210 nan 0.000 0.431 213 V N 5.192 125.257 119.914 0.253 0.000 2.475 213 V HA -0.060 4.061 4.120 0.001 0.000 0.292 213 V C 0.933 177.043 176.094 0.026 0.000 1.003 213 V CA 0.796 63.106 62.300 0.017 0.000 1.120 213 V CB 0.659 32.549 31.823 0.113 0.000 0.937 213 V HN 0.981 nan 8.190 nan 0.000 0.476 214 S N 5.460 121.088 115.700 -0.121 0.000 2.877 214 S HA 0.315 4.786 4.470 0.001 0.000 0.230 214 S C 0.025 174.754 174.600 0.214 0.000 0.999 214 S CA 0.017 58.306 58.200 0.148 0.000 0.866 214 S CB 0.503 63.795 63.200 0.153 0.000 0.819 214 S HN 0.875 nan 8.310 nan 0.000 0.607 215 W N -0.220 121.021 121.300 -0.098 0.000 3.066 215 W HA 0.639 5.300 4.660 0.000 0.000 0.330 215 W C -0.631 175.885 176.519 -0.006 0.000 1.253 215 W CA -0.665 56.625 57.345 -0.091 0.000 1.187 215 W CB 0.370 29.741 29.460 -0.149 0.000 1.434 215 W HN 0.456 nan 8.180 nan 0.000 0.572 216 G N 0.426 109.415 108.800 0.316 0.000 2.608 216 G HA2 0.534 4.494 3.960 0.001 0.000 0.291 216 G HA3 0.534 4.494 3.960 0.001 0.000 0.291 216 G C -1.972 173.110 174.900 0.303 0.000 1.425 216 G CA -0.827 44.399 45.100 0.210 0.000 0.787 216 G HN 0.496 nan 8.290 nan 0.000 0.484 220 c N 0.952 119.580 118.600 0.045 0.000 3.206 220 c HA 0.766 5.337 4.570 0.001 0.000 0.206 220 c C 0.070 174.180 174.090 0.034 0.000 1.836 220 c CA -0.581 55.775 56.329 0.045 0.000 1.382 220 c CB -1.410 41.131 42.510 0.051 0.000 2.405 220 c HN 0.565 nan 8.230 nan 0.000 0.516 221 R N 0.649 121.139 120.500 -0.017 0.000 3.737 221 R HA 0.098 4.438 4.340 0.001 0.000 0.240 221 R C -1.922 174.337 176.300 -0.068 0.000 1.044 221 R CA -0.486 55.599 56.100 -0.025 0.000 1.164 221 R CB 0.742 31.036 30.300 -0.010 0.000 1.244 221 R HN 0.358 nan 8.270 nan 0.000 0.537 222 D N 0.901 121.271 120.400 -0.050 0.000 2.488 222 D HA 0.092 4.733 4.640 0.001 0.000 0.238 222 D C 1.324 177.563 176.300 -0.102 0.000 1.138 222 D CA 2.186 56.146 54.000 -0.067 0.000 0.873 222 D CB 0.863 41.648 40.800 -0.024 0.000 1.183 222 D HN 0.810 nan 8.370 nan 0.000 0.458 223 G N 1.693 110.390 108.800 -0.173 0.000 2.184 223 G HA2 -0.253 3.707 3.960 0.001 0.000 0.264 223 G HA3 -0.253 3.707 3.960 0.001 0.000 0.264 223 G C 0.327 175.058 174.900 -0.283 0.000 0.975 223 G CA 0.326 45.328 45.100 -0.163 0.000 0.642 223 G HN 0.424 nan 8.290 nan 0.000 0.536 224 K N -0.738 119.408 120.400 -0.424 0.000 2.281 224 K HA 0.779 5.100 4.320 0.001 0.000 0.242 224 K C -0.841 175.360 176.600 -0.666 0.000 0.971 224 K CA -0.666 55.427 56.287 -0.322 0.000 0.834 224 K CB 1.675 34.128 32.500 -0.079 0.000 1.181 224 K HN 0.180 nan 8.250 nan 0.000 0.435 225 Y N -1.523 118.796 120.300 0.031 0.000 2.581 225 Y HA 0.439 4.989 4.550 0.001 0.000 0.345 225 Y C 0.722 176.494 175.900 -0.213 0.000 1.036 225 Y CA -1.097 56.929 58.100 -0.124 0.000 1.042 225 Y CB 1.923 40.210 38.460 -0.288 0.000 1.289 225 Y HN 0.688 nan 8.280 nan 0.000 0.471 226 G N 0.939 109.678 108.800 -0.103 0.000 2.415 226 G HA2 0.487 4.448 3.960 0.001 0.000 0.269 226 G HA3 0.487 4.448 3.960 0.001 0.000 0.269 226 G C -1.517 172.970 174.900 -0.688 0.000 1.209 226 G CA -0.153 44.775 45.100 -0.286 0.000 0.835 226 G HN 0.306 nan 8.290 nan 0.000 0.534 227 F N 0.404 119.794 119.950 -0.933 0.000 2.480 227 F HA 0.562 5.089 4.527 0.001 0.000 0.329 227 F C -0.443 174.693 175.800 -1.107 0.000 1.091 227 F CA -0.476 56.916 58.000 -1.014 0.000 0.972 227 F CB 2.094 40.142 39.000 -1.587 0.000 1.150 227 F HN 0.331 nan 8.300 nan 0.000 0.467 228 Y N -0.068 119.833 120.300 -0.665 0.000 2.462 228 Y HA 0.417 4.967 4.550 0.001 0.000 0.346 228 Y C 0.154 175.771 175.900 -0.470 0.000 0.976 228 Y CA -1.368 56.319 58.100 -0.689 0.000 1.044 228 Y CB 1.738 39.387 38.460 -1.351 0.000 1.230 228 Y HN 0.415 nan 8.280 nan 0.000 0.455 229 T N 2.593 117.139 114.554 -0.015 0.000 2.870 229 T HA -0.033 4.317 4.350 0.001 0.000 0.300 229 T C -0.231 174.618 174.700 0.249 0.000 0.989 229 T CA -0.101 62.077 62.100 0.131 0.000 1.139 229 T CB -0.142 68.824 68.868 0.162 0.000 0.920 229 T HN 0.459 nan 8.240 nan 0.000 0.537 230 H N 4.339 123.557 119.070 0.247 0.000 3.067 230 H HA 0.171 4.727 4.556 0.001 0.000 0.265 230 H C 0.975 176.467 175.328 0.273 0.000 1.234 230 H CA -0.554 55.726 56.048 0.387 0.000 1.452 230 H CB -0.002 29.951 29.762 0.318 0.000 1.527 230 H HN 0.390 nan 8.280 nan 0.000 0.486 231 V N 6.026 126.221 119.914 0.468 0.000 2.287 231 V HA -0.287 3.833 4.120 0.001 0.000 0.248 231 V C 2.203 178.515 176.094 0.363 0.000 1.053 231 V CA 1.914 64.434 62.300 0.366 0.000 1.027 231 V CB -0.890 31.120 31.823 0.312 0.000 0.646 231 V HN 0.611 nan 8.190 nan 0.000 0.447 232 F N 1.250 121.423 119.950 0.372 0.000 2.171 232 F HA -0.140 4.387 4.527 0.001 0.000 0.300 232 F C 2.532 178.435 175.800 0.172 0.000 1.090 232 F CA 1.584 59.739 58.000 0.260 0.000 1.293 232 F CB -0.328 38.815 39.000 0.238 0.000 1.013 232 F HN -0.033 nan 8.300 nan 0.000 0.486 233 R N 0.061 120.503 120.500 -0.096 0.000 2.241 233 R HA -0.054 4.287 4.340 0.001 0.000 0.224 233 R C 1.310 177.496 176.300 -0.190 0.000 1.101 233 R CA 1.071 56.976 56.100 -0.325 0.000 0.995 233 R CB -0.378 29.689 30.300 -0.389 0.000 0.870 233 R HN 0.368 nan 8.270 nan 0.000 0.463 234 L N -0.163 121.036 121.223 -0.041 0.000 2.910 234 L HA 0.166 4.506 4.340 0.001 0.000 0.252 234 L C 1.844 178.797 176.870 0.139 0.000 1.195 234 L CA -0.083 54.816 54.840 0.097 0.000 1.003 234 L CB 0.258 42.423 42.059 0.178 0.000 1.328 234 L HN -0.059 nan 8.230 nan 0.000 0.540 235 K N 1.259 121.629 120.400 -0.050 0.000 2.211 235 K HA -0.164 4.157 4.320 0.001 0.000 0.203 235 K C 2.180 178.764 176.600 -0.027 0.000 1.050 235 K CA 0.930 57.201 56.287 -0.027 0.000 0.945 235 K CB 0.214 32.664 32.500 -0.084 0.000 0.732 235 K HN 0.187 nan 8.250 nan 0.000 0.451 236 K N 0.082 120.455 120.400 -0.045 0.000 2.063 236 K HA -0.218 4.103 4.320 0.001 0.000 0.208 236 K C 1.905 178.520 176.600 0.025 0.000 1.048 236 K CA 1.645 57.922 56.287 -0.016 0.000 0.928 236 K CB -0.398 32.098 32.500 -0.007 0.000 0.713 236 K HN 0.294 nan 8.250 nan 0.000 0.442 237 W N 1.839 123.105 121.300 -0.056 0.000 2.379 237 W HA -0.108 4.553 4.660 0.001 0.000 0.307 237 W C 1.768 178.222 176.519 -0.108 0.000 1.200 237 W CA 1.533 58.831 57.345 -0.077 0.000 1.297 237 W CB -0.303 29.135 29.460 -0.036 0.000 1.140 237 W HN 0.003 nan 8.180 nan 0.000 0.507 238 I N 0.719 121.209 120.570 -0.134 0.000 2.118 238 I HA -0.422 3.749 4.170 0.001 0.000 0.241 238 I C 2.574 178.403 176.117 -0.479 0.000 1.070 238 I CA 1.981 63.048 61.300 -0.388 0.000 1.327 238 I CB -0.879 37.067 38.000 -0.090 0.000 1.034 238 I HN 0.125 nan 8.210 nan 0.000 0.405 239 Q N 0.511 120.137 119.800 -0.290 0.000 2.084 239 Q HA -0.272 4.069 4.340 0.001 0.000 0.202 239 Q C 2.240 178.054 176.000 -0.311 0.000 0.978 239 Q CA 1.612 57.258 55.803 -0.262 0.000 0.844 239 Q CB -0.249 28.404 28.738 -0.142 0.000 0.898 239 Q HN 0.439 nan 8.270 nan 0.000 0.426 240 K N 0.906 121.116 120.400 -0.317 0.000 2.009 240 K HA -0.187 4.134 4.320 0.001 0.000 0.210 240 K C 2.145 178.495 176.600 -0.417 0.000 1.049 240 K CA 1.737 57.843 56.287 -0.303 0.000 0.929 240 K CB -0.272 32.080 32.500 -0.247 0.000 0.714 240 K HN 0.211 nan 8.250 nan 0.000 0.440 241 V N 1.665 121.168 119.914 -0.685 0.000 2.427 241 V HA -0.157 3.963 4.120 0.001 0.000 0.248 241 V C 2.098 177.794 176.094 -0.665 0.000 1.051 241 V CA 1.738 63.583 62.300 -0.757 0.000 1.048 241 V CB -0.680 30.480 31.823 -1.105 0.000 0.666 241 V HN 0.489 nan 8.190 nan 0.000 0.456 242 I N -1.685 118.425 120.570 -0.766 0.000 2.493 242 I HA -0.070 4.101 4.170 0.001 0.000 0.254 242 I C 2.029 177.983 176.117 -0.272 0.000 1.160 242 I CA 1.964 62.841 61.300 -0.704 0.000 1.445 242 I CB -0.856 36.599 38.000 -0.908 0.000 1.086 242 I HN 0.190 nan 8.210 nan 0.000 0.433 243 D N 1.132 121.386 120.400 -0.243 0.000 2.149 243 D HA -0.122 4.519 4.640 0.001 0.000 0.201 243 D C 2.368 178.641 176.300 -0.046 0.000 0.972 243 D CA 0.939 54.867 54.000 -0.121 0.000 0.835 243 D CB -0.161 40.570 40.800 -0.116 0.000 0.966 243 D HN 0.395 nan 8.370 nan 0.000 0.476 244 Q N -0.935 118.827 119.800 -0.063 0.000 2.096 244 Q HA -0.043 4.297 4.340 0.001 0.000 0.204 244 Q C 0.507 176.670 176.000 0.271 0.000 0.982 244 Q CA 0.971 56.800 55.803 0.044 0.000 0.850 244 Q CB 0.170 28.886 28.738 -0.038 0.000 0.901 244 Q HN 0.264 nan 8.270 nan 0.000 0.422 245 F N 0.000 119.956 119.950 0.010 0.000 2.286 245 F HA 0.000 4.527 4.527 0.001 0.000 0.279 245 F CA 0.000 58.059 58.000 0.099 0.000 1.383 245 F CB 0.000 39.066 39.000 0.110 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574