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 1ucy_1_K DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.326 61.300 0.043 0.000 1.566 16 I CB 0.000 38.011 38.000 0.019 0.000 1.214 17 V N 6.083 126.023 119.914 0.042 0.000 2.394 17 V HA 0.472 4.592 4.120 0.000 0.000 0.282 17 V C 0.708 176.826 176.094 0.041 0.000 1.031 17 V CA -0.275 62.044 62.300 0.031 0.000 0.881 17 V CB 1.269 33.106 31.823 0.023 0.000 0.982 17 V HN 0.855 nan 8.190 nan 0.000 0.451 18 E N 1.490 121.706 120.200 0.027 0.000 2.868 18 E HA -0.166 4.184 4.350 0.000 0.000 0.278 18 E C 0.525 177.146 176.600 0.035 0.000 1.009 18 E CA 1.030 57.446 56.400 0.027 0.000 0.856 18 E CB -1.353 28.367 29.700 0.034 0.000 1.428 18 E HN 0.985 nan 8.360 nan 0.000 0.423 19 G N 0.072 108.889 108.800 0.029 0.000 2.583 19 G HA2 0.618 4.578 3.960 0.000 0.000 0.280 19 G HA3 0.618 4.578 3.960 0.000 0.000 0.280 19 G C 0.072 174.979 174.900 0.011 0.000 1.376 19 G CA 0.099 45.214 45.100 0.025 0.000 1.043 19 G HN 0.135 nan 8.290 nan 0.000 0.538 20 Q N -1.153 118.648 119.800 0.002 0.000 2.565 20 Q HA 0.383 4.723 4.340 0.000 0.000 0.294 20 Q C -1.789 174.205 176.000 -0.011 0.000 1.005 20 Q CA -0.962 54.841 55.803 0.000 0.000 0.771 20 Q CB 1.542 30.285 28.738 0.007 0.000 1.486 20 Q HN 0.281 nan 8.270 nan 0.000 0.422 21 D N 1.206 121.605 120.400 -0.001 0.000 2.458 21 D HA 0.323 4.963 4.640 0.000 0.000 0.243 21 D C -0.483 175.832 176.300 0.024 0.000 1.146 21 D CA 0.468 54.471 54.000 0.004 0.000 0.877 21 D CB 1.089 41.907 40.800 0.031 0.000 1.176 21 D HN 0.627 nan 8.370 nan 0.000 0.461 22 A N 3.268 126.105 122.820 0.029 0.000 2.371 22 A HA 0.217 4.538 4.320 0.000 0.000 0.257 22 A C 0.553 178.220 177.584 0.139 0.000 1.089 22 A CA -0.434 51.629 52.037 0.043 0.000 0.794 22 A CB 0.361 19.348 19.000 -0.022 0.000 1.029 22 A HN 0.538 nan 8.150 nan 0.000 0.488 23 E N -0.081 120.125 120.200 0.009 0.000 2.392 23 E HA 0.299 4.649 4.350 0.000 0.000 0.256 23 E C 0.259 176.753 176.600 -0.178 0.000 1.145 23 E CA -0.202 56.162 56.400 -0.060 0.000 0.929 23 E CB 0.913 30.570 29.700 -0.072 0.000 0.998 23 E HN 0.652 nan 8.360 nan 0.000 0.442 24 V N 0.508 120.234 119.914 -0.313 0.000 2.614 24 V HA 0.439 4.559 4.120 0.000 0.000 0.291 24 V C 0.971 176.970 176.094 -0.160 0.000 1.049 24 V CA 0.572 62.648 62.300 -0.374 0.000 1.038 24 V CB 0.249 31.869 31.823 -0.338 0.000 0.980 24 V HN 0.889 nan 8.190 nan 0.000 0.481 25 G N 3.305 112.043 108.800 -0.102 0.000 2.162 25 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 25 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 25 G C 0.423 175.140 174.900 -0.306 0.000 0.976 25 G CA 0.673 45.660 45.100 -0.189 0.000 0.655 25 G HN 1.493 nan 8.290 nan 0.000 0.533 26 L N 0.703 121.756 121.223 -0.283 0.000 2.141 26 L HA 0.431 4.771 4.340 0.000 0.000 0.209 26 L C 1.711 178.227 176.870 -0.589 0.000 1.094 26 L CA 2.585 57.217 54.840 -0.347 0.000 0.763 26 L CB 0.261 42.178 42.059 -0.237 0.000 0.908 26 L HN 0.534 nan 8.230 nan 0.000 0.437 27 S N -0.314 115.005 115.700 -0.636 0.000 2.235 27 S HA 0.376 4.846 4.470 0.000 0.000 0.152 27 S C -1.866 172.111 174.600 -1.038 0.000 1.649 27 S CA -0.987 56.591 58.200 -1.036 0.000 1.277 27 S CB 0.269 63.123 63.200 -0.576 0.000 1.299 27 S HN 0.179 nan 8.310 nan 0.000 0.388 28 P HA -0.022 nan 4.420 nan 0.000 0.229 28 P C 0.503 177.632 177.300 -0.284 0.000 1.150 28 P CA 0.645 63.435 63.100 -0.517 0.000 0.765 28 P CB -0.391 31.087 31.700 -0.371 0.000 0.783 29 W N -1.528 119.786 121.300 0.022 0.000 3.220 29 W HA 0.463 5.123 4.660 0.000 0.000 0.328 29 W C 0.541 177.101 176.519 0.068 0.000 1.205 29 W CA -0.728 56.645 57.345 0.046 0.000 1.773 29 W CB -1.341 28.138 29.460 0.033 0.000 1.086 29 W HN -0.194 nan 8.180 nan 0.000 0.622 30 Q N 2.327 122.165 119.800 0.063 0.000 2.300 30 Q HA 0.317 4.657 4.340 0.000 0.000 0.280 30 Q C -0.732 175.399 176.000 0.219 0.000 1.033 30 Q CA 0.349 56.237 55.803 0.143 0.000 0.903 30 Q CB 0.865 29.597 28.738 -0.010 0.000 1.195 30 Q HN 0.123 nan 8.270 nan 0.000 0.386 31 V N 5.362 125.438 119.914 0.269 0.000 2.823 31 V HA 0.450 4.570 4.120 0.000 0.000 0.312 31 V C -0.514 175.767 176.094 0.312 0.000 1.072 31 V CA -0.879 61.574 62.300 0.256 0.000 0.937 31 V CB 2.044 33.991 31.823 0.208 0.000 1.013 31 V HN 0.913 nan 8.190 nan 0.000 0.430 32 M N 4.666 124.416 119.600 0.250 0.000 2.114 32 M HA 0.508 4.988 4.480 0.000 0.000 0.332 32 M C -1.254 175.170 176.300 0.206 0.000 1.014 32 M CA -0.558 54.880 55.300 0.231 0.000 0.956 32 M CB 0.950 33.562 32.600 0.019 0.000 1.551 32 M HN 0.581 nan 8.290 nan 0.000 0.427 33 L N 5.277 126.628 121.223 0.213 0.000 2.360 33 L HA 0.312 4.652 4.340 0.000 0.000 0.276 33 L C -1.335 175.684 176.870 0.248 0.000 1.121 33 L CA 0.196 55.146 54.840 0.183 0.000 0.845 33 L CB 0.520 42.651 42.059 0.121 0.000 1.143 33 L HN 0.681 nan 8.230 nan 0.000 0.452 34 F N 4.172 124.126 119.950 0.007 0.000 2.556 34 F HA 0.456 4.983 4.527 0.000 0.000 0.314 34 F C 0.440 176.234 175.800 -0.009 0.000 1.106 34 F CA -0.621 57.372 58.000 -0.011 0.000 0.911 34 F CB 1.606 40.591 39.000 -0.026 0.000 1.190 34 F HN 0.415 nan 8.300 nan 0.000 0.448 35 R N 1.038 121.389 120.500 -0.248 0.000 2.811 35 R HA 0.319 4.659 4.340 0.000 0.000 0.237 35 R C -0.267 176.017 176.300 -0.027 0.000 1.231 35 R CA -0.346 55.668 56.100 -0.143 0.000 1.070 35 R CB 0.636 30.799 30.300 -0.227 0.000 1.126 35 R HN 0.610 nan 8.270 nan 0.000 0.540 36 S N 1.659 117.349 115.700 -0.018 0.000 2.481 36 S HA 0.176 4.646 4.470 0.000 0.000 0.282 36 S C -1.875 172.697 174.600 -0.046 0.000 1.243 36 S CA -1.490 56.694 58.200 -0.026 0.000 1.078 36 S CB 0.383 63.575 63.200 -0.014 0.000 0.916 36 S HN 0.349 nan 8.310 nan 0.000 0.495 37 P HA 0.165 nan 4.420 nan 0.000 0.279 37 P C 0.415 177.650 177.300 -0.109 0.000 1.282 37 P CA -0.402 62.661 63.100 -0.061 0.000 0.788 37 P CB 0.388 32.053 31.700 -0.057 0.000 1.139 38 Q N -0.622 119.126 119.800 -0.087 0.000 2.515 38 Q HA -0.169 4.171 4.340 0.000 0.000 0.215 38 Q C 0.323 176.001 176.000 -0.536 0.000 0.983 38 Q CA 0.864 56.593 55.803 -0.123 0.000 0.905 38 Q CB -0.767 28.003 28.738 0.054 0.000 0.961 38 Q HN 0.553 nan 8.270 nan 0.000 0.503 39 E N 0.822 120.762 120.200 -0.434 0.000 2.534 39 E HA -0.094 4.256 4.350 0.000 0.000 0.264 39 E C -0.435 175.653 176.600 -0.854 0.000 0.981 39 E CA -0.204 55.900 56.400 -0.493 0.000 0.948 39 E CB 0.467 30.015 29.700 -0.252 0.000 0.934 39 E HN 0.450 nan 8.360 nan 0.000 0.459 40 L N 4.173 125.058 121.223 -0.563 0.000 2.410 40 L HA 0.062 4.402 4.340 0.000 0.000 0.273 40 L C 0.235 177.008 176.870 -0.162 0.000 1.152 40 L CA -0.288 54.365 54.840 -0.312 0.000 0.855 40 L CB 0.406 42.464 42.059 -0.001 0.000 1.129 40 L HN 0.768 nan 8.230 nan 0.000 0.463 41 L N 4.590 125.766 121.223 -0.080 0.000 2.500 41 L HA 0.251 4.591 4.340 0.000 0.000 0.219 41 L C 0.245 177.143 176.870 0.046 0.000 1.057 41 L CA 0.087 54.912 54.840 -0.025 0.000 0.854 41 L CB 0.583 42.620 42.059 -0.037 0.000 1.078 41 L HN 0.659 nan 8.230 nan 0.000 0.480 42 c N -1.980 116.679 118.600 0.098 0.000 3.165 42 c HA 0.532 5.102 4.570 0.000 0.000 0.345 42 c C 0.100 174.306 174.090 0.194 0.000 1.367 42 c CA -1.083 55.321 56.329 0.126 0.000 1.205 42 c CB 0.869 43.416 42.510 0.061 0.000 1.447 42 c HN 0.379 nan 8.230 nan 0.000 0.451 43 G N 0.130 109.054 108.800 0.207 0.000 2.462 43 G HA2 0.872 4.833 3.960 0.000 0.000 0.319 43 G HA3 0.872 4.833 3.960 0.000 0.000 0.319 43 G C -0.530 174.494 174.900 0.206 0.000 1.171 43 G CA 0.528 45.781 45.100 0.255 0.000 0.920 43 G HN 1.589 nan 8.290 nan 0.000 0.499 44 A N -0.515 122.441 122.820 0.226 0.000 2.534 44 A HA 0.937 5.257 4.320 0.000 0.000 0.300 44 A C -0.364 177.360 177.584 0.233 0.000 1.223 44 A CA 0.116 52.277 52.037 0.206 0.000 0.666 44 A CB 1.249 20.362 19.000 0.188 0.000 1.316 44 A HN 2.132 nan 8.150 nan 0.000 0.468 45 S N -0.749 115.088 115.700 0.229 0.000 2.537 45 S HA 0.628 5.098 4.470 0.000 0.000 0.270 45 S C -1.320 173.421 174.600 0.235 0.000 1.142 45 S CA -0.579 57.777 58.200 0.260 0.000 0.870 45 S CB 1.086 64.436 63.200 0.250 0.000 1.112 45 S HN 0.952 nan 8.310 nan 0.000 0.466 46 L N 3.244 124.623 121.223 0.261 0.000 2.283 46 L HA 0.415 4.755 4.340 0.000 0.000 0.287 46 L C 0.905 177.880 176.870 0.175 0.000 1.073 46 L CA -0.533 54.437 54.840 0.217 0.000 0.822 46 L CB 0.808 42.996 42.059 0.216 0.000 1.186 46 L HN 0.921 nan 8.230 nan 0.000 0.436 47 I N 0.820 121.485 120.570 0.159 0.000 3.883 47 I HA 0.206 4.376 4.170 0.000 0.000 0.326 47 I C 0.510 176.681 176.117 0.091 0.000 1.283 47 I CA -0.014 61.347 61.300 0.102 0.000 1.161 47 I CB 0.354 38.406 38.000 0.087 0.000 1.012 47 I HN 0.571 nan 8.210 nan 0.000 0.421 48 S N 0.583 116.362 115.700 0.131 0.000 2.683 48 S HA 0.057 4.527 4.470 0.000 0.000 0.264 48 S C -0.088 174.583 174.600 0.119 0.000 1.066 48 S CA -0.070 58.199 58.200 0.115 0.000 0.846 48 S CB 0.498 63.801 63.200 0.172 0.000 1.114 48 S HN 0.320 nan 8.310 nan 0.000 0.476 49 D N -0.226 120.226 120.400 0.087 0.000 2.392 49 D HA 0.017 4.657 4.640 0.000 0.000 0.228 49 D C 1.041 177.373 176.300 0.053 0.000 1.003 49 D CA 0.640 54.678 54.000 0.063 0.000 0.917 49 D CB -0.150 40.677 40.800 0.044 0.000 0.890 49 D HN 0.471 nan 8.370 nan 0.000 0.532 50 R N -1.952 118.597 120.500 0.081 0.000 2.556 50 R HA 0.249 4.589 4.340 0.000 0.000 0.276 50 R C -1.033 175.171 176.300 -0.160 0.000 0.931 50 R CA -0.175 55.885 56.100 -0.067 0.000 1.061 50 R CB 0.532 30.750 30.300 -0.136 0.000 1.432 50 R HN 0.006 nan 8.270 nan 0.000 0.547 51 W N -0.299 121.026 121.300 0.041 0.000 2.819 51 W HA 0.621 5.281 4.660 0.000 0.000 0.337 51 W C -0.964 175.598 176.519 0.072 0.000 1.077 51 W CA -0.815 56.562 57.345 0.053 0.000 1.226 51 W CB 1.879 31.355 29.460 0.027 0.000 1.419 51 W HN -0.400 nan 8.180 nan 0.000 0.502 52 V N 4.222 124.346 119.914 0.349 0.000 2.604 52 V HA 0.463 4.583 4.120 0.000 0.000 0.305 52 V C -0.953 175.303 176.094 0.270 0.000 1.043 52 V CA -1.046 61.409 62.300 0.258 0.000 0.888 52 V CB 1.642 33.581 31.823 0.194 0.000 0.995 52 V HN 0.370 nan 8.190 nan 0.000 0.429 53 L N 4.069 125.432 121.223 0.233 0.000 2.325 53 L HA 0.917 5.257 4.340 0.000 0.000 0.278 53 L C -0.035 176.955 176.870 0.200 0.000 1.023 53 L CA 0.870 55.845 54.840 0.225 0.000 0.811 53 L CB 1.931 44.112 42.059 0.204 0.000 1.249 53 L HN 0.889 nan 8.230 nan 0.000 0.431 54 T N 2.532 117.196 114.554 0.184 0.000 2.665 54 T HA 0.768 5.118 4.350 0.000 0.000 0.303 54 T C -1.518 173.237 174.700 0.092 0.000 1.334 54 T CA -0.044 62.137 62.100 0.135 0.000 1.011 54 T CB 0.958 69.891 68.868 0.108 0.000 1.573 54 T HN 0.878 nan 8.240 nan 0.000 0.492 55 A N 0.797 123.627 122.820 0.015 0.000 2.331 55 A HA 0.712 5.032 4.320 0.000 0.000 0.283 55 A C 1.541 179.014 177.584 -0.184 0.000 1.142 55 A CA 0.300 52.308 52.037 -0.048 0.000 0.812 55 A CB 0.228 19.187 19.000 -0.069 0.000 1.074 55 A HN 1.286 nan 8.150 nan 0.000 0.497 56 A N 1.589 124.283 122.820 -0.210 0.000 1.978 56 A HA -0.184 4.136 4.320 0.000 0.000 0.220 56 A C 1.742 179.091 177.584 -0.392 0.000 1.170 56 A CA 1.824 53.611 52.037 -0.418 0.000 0.636 56 A CB -0.952 17.503 19.000 -0.908 0.000 0.810 56 A HN 1.092 nan 8.150 nan 0.000 0.448 57 H N -2.219 116.748 119.070 -0.172 0.000 2.563 57 H HA 0.016 4.572 4.556 0.000 0.000 0.272 57 H C 1.511 176.858 175.328 0.032 0.000 1.005 57 H CA 1.114 57.187 56.048 0.041 0.000 1.171 57 H CB -0.750 29.116 29.762 0.173 0.000 1.351 57 H HN 0.410 nan 8.280 nan 0.000 0.602 58 c N 1.106 119.449 118.600 -0.427 0.000 2.539 58 c HA 0.301 4.871 4.570 0.000 0.000 0.268 58 c C 1.272 175.305 174.090 -0.096 0.000 1.395 58 c CA -0.213 55.968 56.329 -0.246 0.000 1.757 58 c CB -0.667 41.710 42.510 -0.222 0.000 1.851 58 c HN 0.361 nan 8.230 nan 0.000 0.545 59 L N -0.129 121.042 121.223 -0.086 0.000 2.279 59 L HA 0.500 4.840 4.340 0.000 0.000 0.262 59 L C 0.543 177.397 176.870 -0.027 0.000 1.019 59 L CA -0.211 54.603 54.840 -0.043 0.000 0.823 59 L CB 1.630 43.669 42.059 -0.033 0.000 1.358 59 L HN 0.074 nan 8.230 nan 0.000 0.432 60 T N -2.994 111.550 114.554 -0.016 0.000 2.922 60 T HA 0.325 4.675 4.350 0.000 0.000 0.281 60 T C 1.016 175.705 174.700 -0.018 0.000 1.005 60 T CA -0.712 61.377 62.100 -0.019 0.000 0.982 60 T CB 1.433 70.289 68.868 -0.019 0.000 1.158 60 T HN 0.182 nan 8.240 nan 0.000 0.566 61 V N 1.570 121.469 119.914 -0.025 0.000 2.392 61 V HA -0.137 3.984 4.120 0.000 0.000 0.249 61 V C 1.989 178.074 176.094 -0.015 0.000 1.059 61 V CA 2.254 64.539 62.300 -0.024 0.000 1.051 61 V CB -0.810 30.991 31.823 -0.037 0.000 0.658 61 V HN 0.941 nan 8.190 nan 0.000 0.455 62 D N -0.779 119.612 120.400 -0.015 0.000 2.324 62 D HA -0.062 4.578 4.640 0.000 0.000 0.235 62 D C 0.678 176.974 176.300 -0.007 0.000 1.095 62 D CA 0.315 54.309 54.000 -0.011 0.000 0.871 62 D CB 0.082 40.875 40.800 -0.012 0.000 0.906 62 D HN 0.440 nan 8.370 nan 0.000 0.522 63 D N 0.420 120.817 120.400 -0.006 0.000 2.388 63 D HA 0.156 4.796 4.640 0.000 0.000 0.208 63 D C 0.755 177.058 176.300 0.005 0.000 1.035 63 D CA 0.324 54.321 54.000 -0.006 0.000 0.875 63 D CB 1.189 41.981 40.800 -0.013 0.000 0.984 63 D HN 0.263 nan 8.370 nan 0.000 0.508 64 L N 0.036 121.269 121.223 0.017 0.000 2.350 64 L HA 0.568 4.908 4.340 0.000 0.000 0.260 64 L C -1.001 175.904 176.870 0.058 0.000 1.015 64 L CA -1.225 53.641 54.840 0.043 0.000 0.821 64 L CB 1.752 43.836 42.059 0.042 0.000 1.370 64 L HN -0.301 nan 8.230 nan 0.000 0.416 65 L N -0.316 120.968 121.223 0.101 0.000 2.327 65 L HA 0.869 5.209 4.340 0.000 0.000 0.258 65 L C -0.653 176.283 176.870 0.110 0.000 1.024 65 L CA -0.965 53.926 54.840 0.085 0.000 0.825 65 L CB 1.649 43.752 42.059 0.073 0.000 1.386 65 L HN 0.246 nan 8.230 nan 0.000 0.417 66 V N 0.665 120.621 119.914 0.070 0.000 2.555 66 V HA 0.627 4.747 4.120 0.000 0.000 0.302 66 V C -0.578 175.534 176.094 0.029 0.000 1.038 66 V CA -0.496 61.849 62.300 0.076 0.000 0.887 66 V CB 2.041 33.911 31.823 0.078 0.000 0.991 66 V HN 0.721 nan 8.190 nan 0.000 0.434 67 R N 5.988 126.491 120.500 0.005 0.000 2.360 67 R HA 0.680 5.020 4.340 0.000 0.000 0.318 67 R C -1.198 175.108 176.300 0.011 0.000 0.950 67 R CA -0.436 55.630 56.100 -0.057 0.000 0.837 67 R CB 1.713 31.876 30.300 -0.228 0.000 1.165 67 R HN 0.559 nan 8.270 nan 0.000 0.458 68 I N 0.655 121.243 120.570 0.031 0.000 2.530 68 I HA 0.453 4.623 4.170 0.000 0.000 0.297 68 I C 0.969 177.120 176.117 0.057 0.000 1.011 68 I CA -0.557 60.787 61.300 0.073 0.000 1.107 68 I CB 2.111 40.161 38.000 0.082 0.000 1.285 68 I HN 0.898 nan 8.210 nan 0.000 0.436 69 G N 3.392 112.246 108.800 0.090 0.000 2.141 69 G HA2 -0.197 3.763 3.960 0.000 0.000 0.231 69 G HA3 -0.197 3.763 3.960 0.000 0.000 0.231 69 G C 0.071 175.010 174.900 0.064 0.000 0.984 69 G CA -0.453 44.697 45.100 0.083 0.000 0.660 69 G HN 0.584 nan 8.290 nan 0.000 0.525 70 K N -1.169 119.305 120.400 0.123 0.000 2.107 70 K HA 0.612 4.932 4.320 0.000 0.000 0.251 70 K C 0.740 177.562 176.600 0.370 0.000 1.012 70 K CA -0.237 56.145 56.287 0.159 0.000 0.920 70 K CB 1.120 33.650 32.500 0.050 0.000 1.033 70 K HN 0.272 nan 8.250 nan 0.000 0.478 71 H N -0.624 118.579 119.070 0.221 0.000 2.312 71 H HA 0.093 4.649 4.556 0.000 0.000 0.215 71 H C 0.001 175.555 175.328 0.377 0.000 0.870 71 H CA 0.261 56.458 56.048 0.249 0.000 0.982 71 H CB 0.360 30.170 29.762 0.080 0.000 1.330 71 H HN 0.474 nan 8.280 nan 0.000 0.399 72 S N 0.693 116.488 115.700 0.158 0.000 2.545 72 S HA 0.144 4.614 4.470 0.000 0.000 0.275 72 S C 1.351 175.893 174.600 -0.097 0.000 1.299 72 S CA -0.417 57.806 58.200 0.038 0.000 1.048 72 S CB 1.108 64.305 63.200 -0.006 0.000 0.938 72 S HN 0.549 nan 8.310 nan 0.000 0.496 73 R N 2.114 122.512 120.500 -0.170 0.000 2.119 73 R HA -0.031 4.310 4.340 0.000 0.000 0.222 73 R C 1.577 177.687 176.300 -0.316 0.000 1.088 73 R CA 1.867 57.625 56.100 -0.569 0.000 0.984 73 R CB -0.484 29.624 30.300 -0.319 0.000 0.884 73 R HN 0.860 nan 8.270 nan 0.000 0.447 74 T N -1.064 113.403 114.554 -0.145 0.000 3.042 74 T HA 0.097 4.447 4.350 0.000 0.000 0.245 74 T C 0.863 175.529 174.700 -0.056 0.000 1.029 74 T CA -0.296 61.761 62.100 -0.070 0.000 1.120 74 T CB -0.075 68.780 68.868 -0.022 0.000 0.917 74 T HN 0.247 nan 8.240 nan 0.000 0.467 75 R N 0.321 120.783 120.500 -0.064 0.000 2.457 75 R HA 0.517 4.857 4.340 0.000 0.000 0.284 75 R C -0.297 175.966 176.300 -0.061 0.000 1.024 75 R CA -0.890 55.187 56.100 -0.038 0.000 1.025 75 R CB 0.685 30.969 30.300 -0.026 0.000 1.063 75 R HN 0.208 nan 8.270 nan 0.000 0.493 76 Y N 2.419 122.652 120.300 -0.112 0.000 2.296 76 Y HA 0.071 4.621 4.550 0.000 0.000 0.396 76 Y C 1.187 177.028 175.900 -0.098 0.000 1.347 76 Y CA 0.190 58.214 58.100 -0.126 0.000 1.875 76 Y CB 0.619 39.013 38.460 -0.109 0.000 1.685 76 Y HN 0.850 nan 8.280 nan 0.000 0.642 77 R N -0.638 119.396 120.500 -0.776 0.000 2.570 77 R HA 0.132 4.472 4.340 0.000 0.000 0.203 77 R C 0.728 176.872 176.300 -0.259 0.000 0.968 77 R CA 0.413 56.189 56.100 -0.541 0.000 1.514 77 R CB -0.317 29.935 30.300 -0.080 0.000 1.719 77 R HN 0.542 nan 8.270 nan 0.000 0.503 78 K N 1.583 121.838 120.400 -0.241 0.000 2.374 78 K HA 0.132 4.452 4.320 0.000 0.000 0.196 78 K C 1.326 177.803 176.600 -0.206 0.000 1.023 78 K CA 0.901 57.086 56.287 -0.171 0.000 1.103 78 K CB 1.184 33.604 32.500 -0.134 0.000 0.848 78 K HN 0.161 nan 8.250 nan 0.000 0.528 79 V N -2.599 117.144 119.914 -0.285 0.000 3.251 79 V HA 0.157 4.277 4.120 0.000 0.000 0.239 79 V C 0.682 176.665 176.094 -0.185 0.000 1.332 79 V CA -0.279 61.835 62.300 -0.310 0.000 1.224 79 V CB -0.119 31.343 31.823 -0.602 0.000 1.004 79 V HN 0.226 nan 8.190 nan 0.000 0.464 80 E N 2.048 122.107 120.200 -0.235 0.000 2.392 80 E HA 0.258 4.609 4.350 0.000 0.000 0.264 80 E C -0.769 175.796 176.600 -0.058 0.000 1.024 80 E CA -0.159 56.140 56.400 -0.168 0.000 0.903 80 E CB 0.497 30.013 29.700 -0.306 0.000 0.963 80 E HN 0.347 nan 8.360 nan 0.000 0.432 81 K N 3.677 124.076 120.400 -0.001 0.000 2.375 81 K HA 0.542 4.862 4.320 0.000 0.000 0.249 81 K C -0.608 176.013 176.600 0.035 0.000 0.942 81 K CA -0.733 55.575 56.287 0.035 0.000 0.806 81 K CB 1.676 34.198 32.500 0.036 0.000 1.227 81 K HN 0.485 nan 8.250 nan 0.000 0.430 82 I N -0.068 120.525 120.570 0.039 0.000 2.828 82 I HA 0.431 4.602 4.170 0.000 0.000 0.302 82 I C -0.412 175.712 176.117 0.013 0.000 1.101 82 I CA -0.720 60.590 61.300 0.016 0.000 1.031 82 I CB 2.334 40.336 38.000 0.003 0.000 1.231 82 I HN 0.527 nan 8.210 nan 0.000 0.427 83 S N 4.654 120.360 115.700 0.010 0.000 2.547 83 S HA 0.650 5.120 4.470 0.000 0.000 0.270 83 S C -1.066 173.537 174.600 0.005 0.000 1.150 83 S CA -0.724 57.478 58.200 0.004 0.000 0.850 83 S CB 1.445 64.647 63.200 0.003 0.000 1.118 83 S HN 0.521 nan 8.310 nan 0.000 0.461 84 M N 2.788 122.384 119.600 -0.005 0.000 2.369 84 M HA 0.507 4.987 4.480 0.000 0.000 0.291 84 M C -0.717 175.574 176.300 -0.016 0.000 1.178 84 M CA -0.611 54.686 55.300 -0.005 0.000 0.996 84 M CB 0.742 33.336 32.600 -0.011 0.000 1.472 84 M HN 0.523 nan 8.290 nan 0.000 0.496 85 L N 0.385 121.598 121.223 -0.017 0.000 2.343 85 L HA 0.208 4.548 4.340 0.000 0.000 0.275 85 L C 0.493 177.331 176.870 -0.053 0.000 1.056 85 L CA -0.259 54.561 54.840 -0.033 0.000 0.804 85 L CB 1.125 43.175 42.059 -0.015 0.000 1.203 85 L HN 0.716 nan 8.230 nan 0.000 0.440 86 D N 0.561 120.911 120.400 -0.085 0.000 2.369 86 D HA 0.071 4.711 4.640 0.000 0.000 0.231 86 D C 0.209 176.452 176.300 -0.095 0.000 0.967 86 D CA 1.109 55.055 54.000 -0.090 0.000 0.905 86 D CB 0.737 41.464 40.800 -0.121 0.000 1.044 86 D HN 0.107 nan 8.370 nan 0.000 0.487 87 K N 0.049 120.382 120.400 -0.111 0.000 2.477 87 K HA 0.496 4.816 4.320 0.000 0.000 0.255 87 K C -1.169 175.343 176.600 -0.146 0.000 0.952 87 K CA -0.739 55.448 56.287 -0.166 0.000 0.826 87 K CB 2.199 34.618 32.500 -0.137 0.000 1.331 87 K HN 0.037 nan 8.250 nan 0.000 0.437 88 I N 2.556 122.958 120.570 -0.279 0.000 2.466 88 I HA 0.333 4.503 4.170 0.000 0.000 0.289 88 I C -1.294 174.674 176.117 -0.248 0.000 1.026 88 I CA -0.824 60.410 61.300 -0.109 0.000 1.078 88 I CB 1.423 39.397 38.000 -0.043 0.000 1.249 88 I HN 0.426 nan 8.210 nan 0.000 0.429 89 Y N 6.474 126.908 120.300 0.224 0.000 2.326 89 Y HA 0.578 5.128 4.550 0.000 0.000 0.329 89 Y C -0.256 175.887 175.900 0.405 0.000 0.973 89 Y CA -0.556 57.725 58.100 0.302 0.000 1.162 89 Y CB 1.531 40.161 38.460 0.283 0.000 1.147 89 Y HN 0.306 nan 8.280 nan 0.000 0.456 90 I N 2.978 123.807 120.570 0.432 0.000 2.493 90 I HA 0.214 4.384 4.170 0.000 0.000 0.298 90 I C 0.071 176.320 176.117 0.220 0.000 0.998 90 I CA -1.068 60.386 61.300 0.256 0.000 1.137 90 I CB 1.172 39.248 38.000 0.126 0.000 1.310 90 I HN 0.591 nan 8.210 nan 0.000 0.445 91 H N 8.005 126.920 119.070 -0.258 0.000 3.004 91 H HA 0.060 4.616 4.556 0.000 0.000 0.316 91 H C -1.660 173.592 175.328 -0.126 0.000 1.014 91 H CA -1.231 54.449 56.048 -0.613 0.000 1.454 91 H CB 1.292 30.521 29.762 -0.887 0.000 1.472 91 H HN 0.353 nan 8.280 nan 0.000 0.571 92 P HA -0.146 nan 4.420 nan 0.000 0.220 92 P C 0.494 177.911 177.300 0.195 0.000 1.144 92 P CA 1.249 64.404 63.100 0.091 0.000 0.800 92 P CB 0.286 32.007 31.700 0.036 0.000 0.772 93 R N -1.281 119.467 120.500 0.414 0.000 2.609 93 R HA 0.127 4.467 4.340 0.000 0.000 0.326 93 R C 0.197 176.559 176.300 0.103 0.000 1.090 93 R CA -0.695 55.535 56.100 0.216 0.000 1.072 93 R CB -0.422 29.975 30.300 0.161 0.000 1.330 93 R HN 0.206 nan 8.270 nan 0.000 0.572 94 Y N 2.117 122.440 120.300 0.039 0.000 2.569 94 Y HA 0.052 4.602 4.550 0.000 0.000 0.332 94 Y C -0.141 175.759 175.900 -0.000 0.000 1.120 94 Y CA -0.698 57.396 58.100 -0.009 0.000 1.416 94 Y CB 0.256 38.757 38.460 0.068 0.000 1.210 94 Y HN -0.094 nan 8.280 nan 0.000 0.528 95 N N 8.528 127.008 118.700 -0.367 0.000 2.589 95 N HA 0.043 4.783 4.740 0.000 0.000 0.232 95 N C -0.216 174.889 175.510 -0.674 0.000 1.015 95 N CA -0.633 52.096 53.050 -0.535 0.000 0.931 95 N CB 0.093 38.379 38.487 -0.334 0.000 1.150 95 N HN 0.926 nan 8.380 nan 0.000 0.512 96 W N 3.978 124.782 121.300 -0.827 0.000 3.314 96 W HA 0.211 4.871 4.660 -0.000 0.000 0.413 96 W C 0.782 177.108 176.519 -0.322 0.000 1.007 96 W CA -0.565 56.424 57.345 -0.593 0.000 1.881 96 W CB -0.662 28.490 29.460 -0.513 0.000 0.928 96 W HN 0.584 nan 8.180 nan 0.000 0.818 97 E N 2.918 122.875 120.200 -0.405 0.000 2.689 97 E HA -0.379 3.971 4.350 0.000 0.000 0.247 97 E C 0.858 177.262 176.600 -0.327 0.000 1.031 97 E CA 3.232 59.445 56.400 -0.313 0.000 1.400 97 E CB -0.311 29.225 29.700 -0.274 0.000 1.296 97 E HN 0.493 nan 8.360 nan 0.000 0.475 98 N N -1.638 116.860 118.700 -0.336 0.000 2.193 98 N HA 0.089 4.829 4.740 0.000 0.000 0.236 98 N C 0.009 175.296 175.510 -0.372 0.000 1.347 98 N CA 0.300 53.108 53.050 -0.404 0.000 0.812 98 N CB -0.139 38.198 38.487 -0.250 0.000 1.297 98 N HN 0.278 nan 8.380 nan 0.000 0.499 99 L N -0.047 121.010 121.223 -0.277 0.000 3.839 99 L HA -0.251 4.089 4.340 0.000 0.000 0.416 99 L C -0.505 176.412 176.870 0.078 0.000 1.195 99 L CA 0.839 55.649 54.840 -0.050 0.000 0.946 99 L CB -1.895 40.135 42.059 -0.048 0.000 1.891 99 L HN 0.306 nan 8.230 nan 0.000 0.963 100 D N 1.181 121.569 120.400 -0.020 0.000 2.425 100 D HA 0.284 4.924 4.640 0.000 0.000 0.247 100 D C 0.969 177.284 176.300 0.025 0.000 1.147 100 D CA 0.265 54.267 54.000 0.002 0.000 0.879 100 D CB 0.457 41.215 40.800 -0.070 0.000 1.179 100 D HN 0.214 nan 8.370 nan 0.000 0.456 101 R N 1.932 122.422 120.500 -0.017 0.000 3.332 101 R HA -0.186 4.154 4.340 0.000 0.000 0.263 101 R C -0.898 175.415 176.300 0.022 0.000 1.053 101 R CA 0.514 56.520 56.100 -0.156 0.000 0.705 101 R CB -1.570 28.433 30.300 -0.495 0.000 1.166 101 R HN 0.479 nan 8.270 nan 0.000 0.427 102 D N 1.410 121.891 120.400 0.134 0.000 2.551 102 D HA 0.319 4.959 4.640 0.000 0.000 0.223 102 D C -0.239 176.077 176.300 0.028 0.000 1.144 102 D CA 0.111 54.196 54.000 0.141 0.000 1.025 102 D CB 0.142 41.120 40.800 0.297 0.000 1.085 102 D HN 0.394 nan 8.370 nan 0.000 0.506 103 I N 0.972 121.494 120.570 -0.080 0.000 2.827 103 I HA 0.679 4.849 4.170 0.000 0.000 0.298 103 I C -1.869 174.258 176.117 0.018 0.000 1.235 103 I CA -0.580 60.722 61.300 0.003 0.000 1.021 103 I CB 1.790 39.814 38.000 0.040 0.000 1.259 103 I HN 0.265 nan 8.210 nan 0.000 0.427 104 A N 6.871 129.801 122.820 0.183 0.000 2.594 104 A HA 0.813 5.133 4.320 0.000 0.000 0.295 104 A C -2.197 175.623 177.584 0.394 0.000 1.071 104 A CA -0.504 51.722 52.037 0.315 0.000 0.685 104 A CB 1.742 20.833 19.000 0.152 0.000 1.285 104 A HN 0.627 nan 8.150 nan 0.000 0.405 105 L N 1.155 122.675 121.223 0.494 0.000 2.365 105 L HA 0.615 4.955 4.340 0.000 0.000 0.273 105 L C -1.411 175.767 176.870 0.513 0.000 1.000 105 L CA -0.811 54.308 54.840 0.466 0.000 0.819 105 L CB 1.923 44.197 42.059 0.358 0.000 1.284 105 L HN 0.550 nan 8.230 nan 0.000 0.418 106 L N 3.588 125.072 121.223 0.434 0.000 2.342 106 L HA 0.379 4.719 4.340 0.000 0.000 0.276 106 L C -0.263 176.685 176.870 0.129 0.000 0.997 106 L CA -0.742 54.255 54.840 0.262 0.000 0.838 106 L CB 1.349 43.504 42.059 0.161 0.000 1.224 106 L HN 0.382 nan 8.230 nan 0.000 0.416 107 K N 4.385 124.696 120.400 -0.148 0.000 2.276 107 K HA 0.542 4.862 4.320 0.000 0.000 0.285 107 K C -0.683 175.693 176.600 -0.373 0.000 1.062 107 K CA -0.037 55.773 56.287 -0.795 0.000 0.918 107 K CB 0.458 32.225 32.500 -1.222 0.000 1.055 107 K HN 0.490 nan 8.250 nan 0.000 0.477 108 L N 3.747 124.781 121.223 -0.316 0.000 2.467 108 L HA 0.141 4.481 4.340 0.000 0.000 0.270 108 L C 1.553 178.330 176.870 -0.154 0.000 1.205 108 L CA -0.361 54.383 54.840 -0.160 0.000 0.828 108 L CB 0.424 42.423 42.059 -0.100 0.000 1.101 108 L HN 0.828 nan 8.230 nan 0.000 0.479 109 K N 1.154 121.500 120.400 -0.091 0.000 2.148 109 K HA -0.042 4.278 4.320 0.000 0.000 0.204 109 K C 0.140 176.700 176.600 -0.066 0.000 1.050 109 K CA 1.027 57.270 56.287 -0.074 0.000 0.942 109 K CB 0.289 32.761 32.500 -0.047 0.000 0.724 109 K HN 0.614 nan 8.250 nan 0.000 0.446 110 R N -0.629 119.837 120.500 -0.056 0.000 2.771 110 R HA 0.455 4.796 4.340 0.000 0.000 0.274 110 R C -2.936 173.341 176.300 -0.038 0.000 0.987 110 R CA -2.425 53.651 56.100 -0.040 0.000 0.908 110 R CB 1.026 31.312 30.300 -0.022 0.000 1.213 110 R HN -0.225 nan 8.270 nan 0.000 0.468 111 P HA 0.139 nan 4.420 nan 0.000 0.275 111 P C -0.513 176.790 177.300 0.005 0.000 1.228 111 P CA -0.345 62.748 63.100 -0.012 0.000 0.786 111 P CB 0.490 32.189 31.700 -0.001 0.000 0.927 112 I N 1.726 122.306 120.570 0.017 0.000 2.428 112 I HA 0.247 4.417 4.170 0.000 0.000 0.296 112 I C 0.777 176.916 176.117 0.037 0.000 0.985 112 I CA -0.618 60.700 61.300 0.030 0.000 1.260 112 I CB 0.683 38.708 38.000 0.042 0.000 1.389 112 I HN 0.393 nan 8.210 nan 0.000 0.484 113 E N 4.269 124.493 120.200 0.040 0.000 2.130 113 E HA 0.283 4.633 4.350 0.000 0.000 0.284 113 E C -0.852 175.784 176.600 0.060 0.000 1.018 113 E CA -0.769 55.658 56.400 0.045 0.000 0.817 113 E CB 0.859 30.584 29.700 0.041 0.000 1.078 113 E HN 0.234 nan 8.360 nan 0.000 0.396 114 L N 3.056 124.319 121.223 0.066 0.000 2.473 114 L HA 0.185 4.525 4.340 0.000 0.000 0.268 114 L C 0.603 177.531 176.870 0.096 0.000 1.215 114 L CA 0.685 55.581 54.840 0.093 0.000 0.823 114 L CB 0.940 43.064 42.059 0.108 0.000 1.099 114 L HN 0.729 nan 8.230 nan 0.000 0.483 115 S N -0.429 115.334 115.700 0.106 0.000 3.070 115 S HA 0.400 4.870 4.470 0.000 0.000 0.320 115 S C 0.271 174.862 174.600 -0.015 0.000 1.215 115 S CA -0.572 57.670 58.200 0.070 0.000 0.956 115 S CB 0.472 63.747 63.200 0.124 0.000 1.337 115 S HN 0.436 nan 8.310 nan 0.000 0.639 116 D N 0.068 120.375 120.400 -0.156 0.000 2.224 116 D HA 0.127 4.767 4.640 0.000 0.000 0.205 116 D C 0.922 176.846 176.300 -0.626 0.000 0.965 116 D CA 1.325 55.040 54.000 -0.475 0.000 0.852 116 D CB -0.253 40.071 40.800 -0.793 0.000 0.947 116 D HN 0.575 nan 8.370 nan 0.000 0.494 117 Y N -0.493 119.774 120.300 -0.055 0.000 2.458 117 Y HA 0.359 4.909 4.550 0.000 0.000 0.256 117 Y C 0.531 176.402 175.900 -0.049 0.000 1.159 117 Y CA -0.121 57.934 58.100 -0.076 0.000 1.261 117 Y CB 0.670 39.090 38.460 -0.065 0.000 1.119 117 Y HN -0.215 nan 8.280 nan 0.000 0.524 118 I N 0.115 120.745 120.570 0.101 0.000 2.468 118 I HA 0.325 4.495 4.170 0.000 0.000 0.284 118 I C -1.161 175.056 176.117 0.166 0.000 1.038 118 I CA -0.449 60.918 61.300 0.113 0.000 1.083 118 I CB 1.400 39.468 38.000 0.115 0.000 1.223 118 I HN -0.001 nan 8.210 nan 0.000 0.443 119 H N 7.002 126.109 119.070 0.063 0.000 3.038 119 H HA 0.503 5.059 4.556 0.000 0.000 0.362 119 H C -2.920 172.573 175.328 0.276 0.000 1.167 119 H CA -1.323 54.802 56.048 0.128 0.000 1.197 119 H CB 3.118 32.935 29.762 0.093 0.000 1.840 119 H HN 0.182 nan 8.280 nan 0.000 0.540 120 P HA 0.144 nan 4.420 nan 0.000 0.277 120 P C -0.738 176.646 177.300 0.141 0.000 1.240 120 P CA -0.375 62.760 63.100 0.058 0.000 0.798 120 P CB 1.904 33.562 31.700 -0.070 0.000 0.979 121 V N 2.745 122.655 119.914 -0.007 0.000 2.716 121 V HA 0.254 4.375 4.120 0.000 0.000 0.304 121 V C 0.025 175.950 176.094 -0.282 0.000 1.053 121 V CA -0.423 61.602 62.300 -0.459 0.000 0.984 121 V CB 1.200 32.436 31.823 -0.979 0.000 1.021 121 V HN 0.713 nan 8.190 nan 0.000 0.467 122 C N 5.551 124.628 119.300 -0.373 0.000 2.520 122 C HA 0.500 4.961 4.460 0.000 0.000 0.376 122 C C 0.175 175.106 174.990 -0.098 0.000 1.268 122 C CA -0.862 57.983 59.018 -0.288 0.000 2.414 122 C CB 0.080 27.438 27.740 -0.637 0.000 2.521 122 C HN 0.722 nan 8.230 nan 0.000 0.618 123 L N 3.967 125.228 121.223 0.064 0.000 2.309 123 L HA 0.403 4.743 4.340 0.000 0.000 0.282 123 L C -1.860 175.224 176.870 0.357 0.000 1.036 123 L CA -1.429 53.521 54.840 0.183 0.000 0.806 123 L CB 1.407 43.543 42.059 0.127 0.000 1.220 123 L HN 0.480 nan 8.230 nan 0.000 0.429 124 P HA 0.045 nan 4.420 nan 0.000 0.268 124 P C -1.482 175.887 177.300 0.114 0.000 1.205 124 P CA -0.311 62.893 63.100 0.174 0.000 0.771 124 P CB 0.798 32.534 31.700 0.060 0.000 0.858 125 D N 1.307 121.658 120.400 -0.082 0.000 2.478 125 D HA 0.179 4.819 4.640 0.000 0.000 0.263 125 D C 1.189 177.308 176.300 -0.303 0.000 1.153 125 D CA -0.860 53.118 54.000 -0.035 0.000 1.038 125 D CB 0.733 41.525 40.800 -0.013 0.000 1.120 125 D HN 0.236 nan 8.370 nan 0.000 0.564 126 K N -1.080 119.226 120.400 -0.158 0.000 2.147 126 K HA -0.229 4.092 4.320 0.000 0.000 0.205 126 K C 1.723 178.118 176.600 -0.343 0.000 1.049 126 K CA 1.234 57.337 56.287 -0.308 0.000 0.936 126 K CB 0.080 32.599 32.500 0.031 0.000 0.722 126 K HN 0.264 nan 8.250 nan 0.000 0.446 127 Q N 0.360 120.022 119.800 -0.229 0.000 2.187 127 Q HA 0.014 4.355 4.340 0.000 0.000 0.199 127 Q C -0.094 175.749 176.000 -0.261 0.000 0.957 127 Q CA 0.921 56.608 55.803 -0.194 0.000 0.857 127 Q CB 0.115 28.780 28.738 -0.123 0.000 0.929 127 Q HN 0.061 nan 8.270 nan 0.000 0.453 128 T N 1.746 116.076 114.554 -0.372 0.000 2.769 128 T HA 0.157 4.507 4.350 0.000 0.000 0.293 128 T C 0.345 174.789 174.700 -0.426 0.000 0.931 128 T CA 0.162 61.982 62.100 -0.467 0.000 1.139 128 T CB 0.417 68.803 68.868 -0.803 0.000 0.881 128 T HN 0.261 nan 8.240 nan 0.000 0.532 129 L N 2.742 123.956 121.223 -0.014 0.000 2.260 129 L HA -0.150 4.190 4.340 0.000 0.000 0.472 129 L C 0.731 177.499 176.870 -0.170 0.000 0.712 129 L CA 1.115 55.988 54.840 0.056 0.000 3.149 129 L CB -1.442 40.590 42.059 -0.044 0.000 0.710 129 L HN 0.610 nan 8.230 nan 0.000 0.750 130 L N 2.890 123.801 121.223 -0.520 0.000 2.400 130 L HA 0.095 4.435 4.340 0.000 0.000 0.262 130 L C 0.095 176.328 176.870 -1.062 0.000 1.309 130 L CA 0.386 54.820 54.840 -0.677 0.000 1.186 130 L CB -0.513 41.224 42.059 -0.537 0.000 1.375 130 L HN 0.200 nan 8.230 nan 0.000 0.433 131 H N 1.134 119.864 119.070 -0.565 0.000 2.679 131 H HA 0.413 4.969 4.556 0.000 0.000 0.360 131 H C -0.106 174.906 175.328 -0.526 0.000 1.105 131 H CA -0.949 54.683 56.048 -0.692 0.000 1.196 131 H CB 1.843 30.877 29.762 -1.213 0.000 1.636 131 H HN 0.410 nan 8.280 nan 0.000 0.531 132 A N 1.168 123.850 122.820 -0.230 0.000 2.540 132 A HA 0.395 4.715 4.320 0.000 0.000 0.239 132 A C 1.431 178.973 177.584 -0.070 0.000 1.061 132 A CA 1.203 53.153 52.037 -0.145 0.000 0.758 132 A CB -0.454 18.476 19.000 -0.118 0.000 0.991 132 A HN 1.112 nan 8.150 nan 0.000 0.502 133 G N 1.112 109.921 108.800 0.015 0.000 2.345 133 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 133 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 133 G C 0.098 175.166 174.900 0.280 0.000 1.058 133 G CA 0.079 45.256 45.100 0.128 0.000 0.632 133 G HN 0.701 nan 8.290 nan 0.000 0.508 134 F N 2.518 122.457 119.950 -0.018 0.000 2.471 134 F HA 0.567 5.094 4.527 0.000 0.000 0.353 134 F C 1.123 176.906 175.800 -0.027 0.000 1.113 134 F CA -0.442 57.545 58.000 -0.022 0.000 1.262 134 F CB 0.816 39.803 39.000 -0.022 0.000 1.146 134 F HN 0.029 nan 8.300 nan 0.000 0.578 135 K N 1.165 121.632 120.400 0.111 0.000 2.123 135 K HA 0.697 5.017 4.320 0.000 0.000 0.259 135 K C 0.251 176.824 176.600 -0.046 0.000 0.960 135 K CA -0.699 55.610 56.287 0.037 0.000 0.872 135 K CB 1.863 34.367 32.500 0.007 0.000 1.079 135 K HN 0.799 nan 8.250 nan 0.000 0.440 136 G N 0.894 109.587 108.800 -0.179 0.000 2.788 136 G HA2 0.545 4.505 3.960 0.000 0.000 0.293 136 G HA3 0.545 4.505 3.960 0.000 0.000 0.293 136 G C -1.411 173.150 174.900 -0.564 0.000 1.305 136 G CA -0.627 44.061 45.100 -0.687 0.000 1.005 136 G HN 0.506 nan 8.290 nan 0.000 0.496 137 R N -0.653 119.505 120.500 -0.570 0.000 2.599 137 R HA 0.650 4.990 4.340 0.000 0.000 0.295 137 R C -1.672 174.517 176.300 -0.186 0.000 0.963 137 R CA -0.455 55.512 56.100 -0.222 0.000 0.883 137 R CB 2.183 32.479 30.300 -0.006 0.000 1.171 137 R HN 0.331 nan 8.270 nan 0.000 0.450 138 V N 3.107 123.005 119.914 -0.028 0.000 2.588 138 V HA 0.490 4.610 4.120 0.000 0.000 0.304 138 V C -0.374 175.746 176.094 0.043 0.000 1.042 138 V CA -0.662 61.690 62.300 0.087 0.000 0.877 138 V CB 1.974 33.939 31.823 0.237 0.000 0.996 138 V HN 1.004 nan 8.190 nan 0.000 0.425 139 T N 0.736 115.305 114.554 0.024 0.000 2.907 139 T HA 0.975 5.325 4.350 0.000 0.000 0.292 139 T C -0.105 174.532 174.700 -0.105 0.000 1.043 139 T CA -0.392 61.657 62.100 -0.084 0.000 1.003 139 T CB 2.212 70.990 68.868 -0.150 0.000 1.084 139 T HN 1.363 nan 8.240 nan 0.000 0.483 140 G N -0.379 108.276 108.800 -0.242 0.000 2.356 140 G HA2 0.422 4.382 3.960 0.000 0.000 0.294 140 G HA3 0.422 4.382 3.960 0.000 0.000 0.294 140 G C -1.297 173.430 174.900 -0.289 0.000 1.423 140 G CA -0.822 44.158 45.100 -0.200 0.000 0.806 140 G HN 0.657 nan 8.290 nan 0.000 0.527 141 W N 0.819 122.154 121.300 0.058 0.000 3.005 141 W HA 0.355 5.015 4.660 0.000 0.000 0.374 141 W C 1.125 177.672 176.519 0.047 0.000 1.076 141 W CA -0.066 57.303 57.345 0.041 0.000 1.794 141 W CB 0.984 30.471 29.460 0.045 0.000 1.113 141 W HN 0.823 nan 8.180 nan 0.000 0.584 142 G N 1.504 110.443 108.800 0.233 0.000 2.684 142 G HA2 -0.024 3.936 3.960 0.000 0.000 0.255 142 G HA3 -0.024 3.936 3.960 0.000 0.000 0.255 142 G C 0.263 175.233 174.900 0.117 0.000 1.219 142 G CA -0.411 44.788 45.100 0.166 0.000 0.901 142 G HN -0.101 nan 8.290 nan 0.000 0.548 143 N N -0.404 118.350 118.700 0.089 0.000 2.225 143 N HA -0.054 4.686 4.740 0.000 0.000 0.257 143 N C 1.407 176.939 175.510 0.037 0.000 1.252 143 N CA 0.205 53.288 53.050 0.055 0.000 0.833 143 N CB 0.581 39.086 38.487 0.030 0.000 1.068 143 N HN 0.493 nan 8.380 nan 0.000 0.468 144 R N 1.121 121.636 120.500 0.027 0.000 2.323 144 R HA 0.029 4.369 4.340 0.000 0.000 0.198 144 R C 0.108 176.405 176.300 -0.006 0.000 0.988 144 R CA 0.528 56.637 56.100 0.015 0.000 1.041 144 R CB 0.022 30.332 30.300 0.016 0.000 0.926 144 R HN 0.675 nan 8.270 nan 0.000 0.476 145 R N -2.099 118.386 120.500 -0.025 0.000 2.753 145 R HA 0.095 4.435 4.340 0.000 0.000 0.272 145 R C -0.209 176.024 176.300 -0.113 0.000 1.034 145 R CA -0.702 55.360 56.100 -0.062 0.000 0.869 145 R CB 0.606 30.864 30.300 -0.070 0.000 1.264 145 R HN -0.181 nan 8.270 nan 0.000 0.481 146 E N 1.004 121.111 120.200 -0.156 0.000 2.021 146 E HA -0.153 4.197 4.350 0.000 0.000 0.200 146 E C 0.231 176.546 176.600 -0.474 0.000 1.015 146 E CA 2.002 58.259 56.400 -0.240 0.000 0.824 146 E CB -0.135 29.431 29.700 -0.223 0.000 0.762 146 E HN 0.576 nan 8.360 nan 0.000 0.454 147 T N 0.535 114.713 114.554 -0.628 0.000 2.891 147 T HA -0.150 4.200 4.350 0.000 0.000 0.296 147 T C 0.563 174.891 174.700 -0.619 0.000 1.025 147 T CA -0.051 61.402 62.100 -1.078 0.000 1.149 147 T CB 0.097 68.480 68.868 -0.808 0.000 1.007 147 T HN 0.336 nan 8.240 nan 0.000 0.528 148 W N 2.671 123.986 121.300 0.025 0.000 2.978 148 W HA -0.038 4.622 4.660 0.000 0.000 0.314 148 W C 0.535 177.068 176.519 0.023 0.000 1.232 148 W CA -0.318 57.042 57.345 0.024 0.000 1.168 148 W CB -1.176 28.296 29.460 0.020 0.000 1.138 148 W HN 0.613 nan 8.180 nan 0.000 0.586 149 E N 0.577 120.802 120.200 0.041 0.000 2.156 149 E HA 0.199 4.549 4.350 0.000 0.000 0.279 149 E C 0.601 177.222 176.600 0.035 0.000 0.965 149 E CA -0.389 56.036 56.400 0.042 0.000 0.789 149 E CB 1.531 31.256 29.700 0.041 0.000 1.098 149 E HN -0.053 nan 8.360 nan 0.000 0.397 150 V N 1.263 121.198 119.914 0.035 0.000 3.099 150 V HA 0.335 4.455 4.120 0.000 0.000 0.356 150 V C -0.064 176.055 176.094 0.041 0.000 1.364 150 V CA -0.441 61.874 62.300 0.026 0.000 1.229 150 V CB -0.519 31.307 31.823 0.005 0.000 1.227 150 V HN 0.426 nan 8.190 nan 0.000 0.493 151 Q N 3.290 123.122 119.800 0.054 0.000 2.314 151 Q HA 0.469 4.809 4.340 0.000 0.000 0.259 151 Q C -2.432 173.617 176.000 0.082 0.000 0.951 151 Q CA -1.872 53.977 55.803 0.077 0.000 0.909 151 Q CB 2.015 30.800 28.738 0.078 0.000 1.236 151 Q HN 0.357 nan 8.270 nan 0.000 0.444 152 P HA -0.055 nan 4.420 nan 0.000 0.269 152 P C 0.053 177.432 177.300 0.131 0.000 1.215 152 P CA 0.003 63.163 63.100 0.099 0.000 0.780 152 P CB 1.302 33.057 31.700 0.092 0.000 0.898 153 S N 0.582 116.334 115.700 0.086 0.000 2.486 153 S HA 0.130 4.600 4.470 0.000 0.000 0.220 153 S C 0.713 175.362 174.600 0.082 0.000 1.011 153 S CA 0.101 58.344 58.200 0.070 0.000 0.921 153 S CB -0.047 63.174 63.200 0.035 0.000 0.785 153 S HN 0.297 nan 8.310 nan 0.000 0.517 154 V N 1.336 121.287 119.914 0.061 0.000 3.040 154 V HA 0.501 4.621 4.120 0.000 0.000 0.312 154 V C -0.647 175.389 176.094 -0.096 0.000 1.115 154 V CA -1.230 61.023 62.300 -0.078 0.000 0.998 154 V CB 1.977 33.623 31.823 -0.294 0.000 1.042 154 V HN 0.466 nan 8.190 nan 0.000 0.433 155 L N 3.769 124.807 121.223 -0.308 0.000 2.540 155 L HA 0.166 4.506 4.340 0.000 0.000 0.276 155 L C 0.137 176.786 176.870 -0.368 0.000 1.212 155 L CA 0.946 55.381 54.840 -0.675 0.000 0.893 155 L CB 0.230 41.919 42.059 -0.617 0.000 1.138 155 L HN 0.611 nan 8.230 nan 0.000 0.491 156 Q N 4.074 123.664 119.800 -0.349 0.000 2.226 156 Q HA 0.650 4.990 4.340 0.000 0.000 0.256 156 Q C -1.027 174.886 176.000 -0.145 0.000 0.962 156 Q CA -0.678 55.023 55.803 -0.170 0.000 0.887 156 Q CB 2.187 30.864 28.738 -0.102 0.000 1.282 156 Q HN 0.529 nan 8.270 nan 0.000 0.449 157 V N -0.294 119.575 119.914 -0.075 0.000 2.735 157 V HA 0.774 4.894 4.120 0.000 0.000 0.310 157 V C -0.535 175.558 176.094 -0.001 0.000 1.061 157 V CA -0.932 61.341 62.300 -0.046 0.000 0.913 157 V CB 2.134 33.934 31.823 -0.040 0.000 1.005 157 V HN 0.479 nan 8.190 nan 0.000 0.428 158 V N 2.966 122.894 119.914 0.023 0.000 2.789 158 V HA 0.522 4.642 4.120 0.000 0.000 0.300 158 V C -1.422 174.711 176.094 0.065 0.000 1.184 158 V CA -0.384 61.954 62.300 0.063 0.000 0.930 158 V CB 2.306 34.183 31.823 0.090 0.000 1.041 158 V HN 0.997 nan 8.190 nan 0.000 0.430 159 N N 5.949 124.698 118.700 0.081 0.000 2.430 159 N HA 0.806 5.546 4.740 0.000 0.000 0.292 159 N C -1.116 174.443 175.510 0.081 0.000 1.051 159 N CA -0.257 52.825 53.050 0.053 0.000 0.917 159 N CB 1.792 40.317 38.487 0.063 0.000 1.164 159 N HN 0.589 nan 8.380 nan 0.000 0.484 160 L N -0.144 121.089 121.223 0.016 0.000 2.434 160 L HA 0.688 5.028 4.340 0.000 0.000 0.260 160 L C -2.771 174.059 176.870 -0.067 0.000 0.983 160 L CA -2.087 52.699 54.840 -0.090 0.000 0.820 160 L CB 1.562 43.599 42.059 -0.037 0.000 1.361 160 L HN 0.300 nan 8.230 nan 0.000 0.410 161 P HA 0.209 nan 4.420 nan 0.000 0.276 161 P C -0.584 176.686 177.300 -0.050 0.000 1.230 161 P CA -0.158 62.878 63.100 -0.106 0.000 0.776 161 P CB 1.003 32.595 31.700 -0.180 0.000 0.888 162 L N 2.987 124.209 121.223 -0.003 0.000 2.453 162 L HA 0.157 4.497 4.340 0.000 0.000 0.272 162 L C 0.659 177.447 176.870 -0.137 0.000 1.182 162 L CA -0.248 54.532 54.840 -0.100 0.000 0.858 162 L CB 0.493 42.447 42.059 -0.175 0.000 1.120 162 L HN 0.172 nan 8.230 nan 0.000 0.474 163 V N 2.557 122.355 119.914 -0.194 0.000 2.732 163 V HA 0.227 4.347 4.120 0.000 0.000 0.310 163 V C 0.059 176.018 176.094 -0.225 0.000 1.053 163 V CA -0.954 61.195 62.300 -0.253 0.000 0.957 163 V CB 1.889 33.420 31.823 -0.486 0.000 1.018 163 V HN 0.743 nan 8.190 nan 0.000 0.452 164 E N 3.665 123.750 120.200 -0.192 0.000 2.373 164 E HA 0.126 4.476 4.350 0.000 0.000 0.267 164 E C 0.726 177.250 176.600 -0.126 0.000 1.032 164 E CA -0.463 55.854 56.400 -0.138 0.000 0.889 164 E CB 1.163 30.805 29.700 -0.097 0.000 0.984 164 E HN 0.546 nan 8.360 nan 0.000 0.425 165 R N 2.001 122.457 120.500 -0.074 0.000 2.117 165 R HA -0.124 4.216 4.340 0.000 0.000 0.243 165 R C -0.779 175.515 176.300 -0.009 0.000 1.143 165 R CA 1.729 57.813 56.100 -0.026 0.000 0.968 165 R CB -0.991 29.316 30.300 0.012 0.000 0.863 165 R HN 0.406 nan 8.270 nan 0.000 0.444 166 P HA -0.150 nan 4.420 nan 0.000 0.216 166 P C 1.363 178.663 177.300 -0.002 0.000 1.153 166 P CA 1.205 64.305 63.100 0.001 0.000 0.848 166 P CB -0.083 31.613 31.700 -0.005 0.000 0.787 167 V N -1.999 117.887 119.914 -0.047 0.000 2.809 167 V HA -0.168 3.952 4.120 0.000 0.000 0.256 167 V C 1.817 177.861 176.094 -0.084 0.000 1.080 167 V CA 1.758 64.020 62.300 -0.063 0.000 1.102 167 V CB -1.388 30.377 31.823 -0.096 0.000 0.705 167 V HN 0.116 nan 8.190 nan 0.000 0.475 168 c N 0.182 118.717 118.600 -0.108 0.000 2.500 168 c HA 0.041 4.611 4.570 0.000 0.000 0.279 168 c C 2.580 176.795 174.090 0.207 0.000 1.288 168 c CA 1.327 57.646 56.329 -0.016 0.000 1.710 168 c CB -0.793 41.694 42.510 -0.038 0.000 2.052 168 c HN 0.728 nan 8.230 nan 0.000 0.488 169 K N 1.785 122.272 120.400 0.145 0.000 2.074 169 K HA -0.152 4.168 4.320 0.000 0.000 0.209 169 K C 1.825 178.506 176.600 0.134 0.000 1.048 169 K CA 2.041 58.414 56.287 0.145 0.000 0.926 169 K CB -0.369 32.185 32.500 0.090 0.000 0.713 169 K HN 0.418 nan 8.250 nan 0.000 0.444 170 A N -0.169 122.719 122.820 0.113 0.000 2.167 170 A HA -0.020 4.300 4.320 0.000 0.000 0.214 170 A C 1.863 179.536 177.584 0.148 0.000 1.151 170 A CA 1.184 53.286 52.037 0.109 0.000 0.735 170 A CB -0.528 18.521 19.000 0.082 0.000 0.802 170 A HN 0.480 nan 8.150 nan 0.000 0.467 171 S N -1.625 114.203 115.700 0.214 0.000 2.515 171 S HA 0.097 4.567 4.470 0.000 0.000 0.231 171 S C 0.712 175.447 174.600 0.225 0.000 0.987 171 S CA 0.911 59.271 58.200 0.266 0.000 0.936 171 S CB -0.374 63.097 63.200 0.452 0.000 0.766 171 S HN 0.504 nan 8.310 nan 0.000 0.528 172 T N -0.279 114.395 114.554 0.200 0.000 2.868 172 T HA 0.440 4.790 4.350 0.000 0.000 0.306 172 T C 0.290 175.052 174.700 0.104 0.000 1.224 172 T CA -0.867 61.332 62.100 0.164 0.000 1.012 172 T CB 1.531 70.529 68.868 0.217 0.000 1.221 172 T HN 0.063 nan 8.240 nan 0.000 0.499 173 R N 1.460 122.003 120.500 0.071 0.000 2.148 173 R HA 0.214 4.554 4.340 0.000 0.000 0.223 173 R C 0.649 176.949 176.300 0.000 0.000 1.088 173 R CA 0.497 56.615 56.100 0.029 0.000 0.985 173 R CB -0.163 30.144 30.300 0.012 0.000 0.880 173 R HN 0.574 nan 8.270 nan 0.000 0.451 174 I N 1.920 122.486 120.570 -0.007 0.000 2.648 174 I HA -0.047 4.123 4.170 0.000 0.000 0.284 174 I C 0.963 177.055 176.117 -0.042 0.000 1.153 174 I CA 0.085 61.338 61.300 -0.079 0.000 1.426 174 I CB 0.421 38.299 38.000 -0.204 0.000 1.381 174 I HN -0.036 nan 8.210 nan 0.000 0.571 175 R N 6.710 127.167 120.500 -0.072 0.000 2.402 175 R HA 0.158 4.498 4.340 0.000 0.000 0.331 175 R C -0.383 175.904 176.300 -0.022 0.000 1.040 175 R CA -0.415 55.660 56.100 -0.042 0.000 0.980 175 R CB 0.056 30.318 30.300 -0.064 0.000 0.967 175 R HN 0.431 nan 8.270 nan 0.000 0.440 176 I N 2.914 123.503 120.570 0.032 0.000 2.764 176 I HA 0.155 4.325 4.170 0.000 0.000 0.294 176 I C 1.201 177.364 176.117 0.077 0.000 1.045 176 I CA 0.065 61.416 61.300 0.085 0.000 1.340 176 I CB 1.213 39.308 38.000 0.158 0.000 1.436 176 I HN 0.627 nan 8.210 nan 0.000 0.567 177 T N -1.338 113.278 114.554 0.102 0.000 2.831 177 T HA 0.344 4.694 4.350 0.000 0.000 0.287 177 T C 0.424 175.187 174.700 0.105 0.000 1.070 177 T CA -0.665 61.477 62.100 0.071 0.000 1.010 177 T CB 1.803 70.691 68.868 0.033 0.000 1.264 177 T HN 0.478 nan 8.240 nan 0.000 0.532 178 D N 0.530 120.972 120.400 0.070 0.000 2.378 178 D HA -0.030 4.610 4.640 0.000 0.000 0.222 178 D C 0.890 177.251 176.300 0.102 0.000 0.980 178 D CA 0.550 54.599 54.000 0.082 0.000 0.907 178 D CB 0.000 40.813 40.800 0.021 0.000 0.899 178 D HN 0.406 nan 8.370 nan 0.000 0.527 179 N N 0.279 119.035 118.700 0.093 0.000 2.336 179 N HA 0.049 4.789 4.740 0.000 0.000 0.189 179 N C 0.560 176.205 175.510 0.225 0.000 1.113 179 N CA 0.219 53.333 53.050 0.107 0.000 0.858 179 N CB 0.489 38.984 38.487 0.013 0.000 0.970 179 N HN 0.388 nan 8.380 nan 0.000 0.471 180 M N -0.473 119.281 119.600 0.257 0.000 2.591 180 M HA 0.598 5.078 4.480 0.000 0.000 0.306 180 M C -1.068 175.413 176.300 0.301 0.000 1.190 180 M CA -1.147 54.296 55.300 0.238 0.000 0.889 180 M CB 2.349 35.120 32.600 0.286 0.000 1.728 180 M HN -0.144 nan 8.290 nan 0.000 0.458 181 F N 0.178 120.184 119.950 0.092 0.000 2.629 181 F HA 0.908 5.435 4.527 0.000 0.000 0.316 181 F C -1.090 174.558 175.800 -0.253 0.000 1.081 181 F CA -1.421 56.527 58.000 -0.086 0.000 0.954 181 F CB 0.963 39.818 39.000 -0.241 0.000 1.337 181 F HN 1.032 nan 8.300 nan 0.000 0.474 182 c N 1.561 120.099 118.600 -0.104 0.000 2.779 182 c HA 1.020 5.590 4.570 0.000 0.000 0.314 182 c C -0.614 173.383 174.090 -0.156 0.000 1.231 182 c CA -0.109 55.950 56.329 -0.450 0.000 1.652 182 c CB 0.737 42.558 42.510 -1.148 0.000 2.198 182 c HN 1.529 nan 8.230 nan 0.000 0.483 183 A N 1.674 124.457 122.820 -0.061 0.000 2.486 183 A HA 0.739 5.059 4.320 0.000 0.000 0.300 183 A C -1.443 176.213 177.584 0.121 0.000 1.048 183 A CA -0.438 51.598 52.037 -0.002 0.000 0.696 183 A CB 0.648 19.608 19.000 -0.067 0.000 1.278 183 A HN 0.898 nan 8.150 nan 0.000 0.405 184 Y N 1.292 121.699 120.300 0.178 0.000 2.397 184 Y HA 0.207 4.758 4.550 0.000 0.000 0.335 184 Y C 1.608 177.627 175.900 0.199 0.000 1.213 184 Y CA 0.302 58.495 58.100 0.155 0.000 1.391 184 Y CB 1.014 39.524 38.460 0.084 0.000 1.293 184 Y HN 0.697 nan 8.280 nan 0.000 0.557 185 K N 1.495 122.117 120.400 0.369 0.000 2.426 185 K HA 0.017 4.337 4.320 0.000 0.000 0.193 185 K C 0.158 176.864 176.600 0.176 0.000 1.028 185 K CA 0.092 56.561 56.287 0.305 0.000 1.047 185 K CB 0.117 32.774 32.500 0.262 0.000 0.821 185 K HN 0.629 nan 8.250 nan 0.000 0.513 186 K N 1.302 121.478 120.400 -0.374 0.000 2.239 186 K HA -0.239 4.081 4.320 0.000 0.000 0.548 186 K C -0.078 176.215 176.600 -0.512 0.000 2.173 186 K CA 1.356 57.281 56.287 -0.604 0.000 1.637 186 K CB -0.056 31.734 32.500 -1.184 0.000 1.787 186 K HN 0.256 nan 8.250 nan 0.000 0.739 187 R N -0.924 119.406 120.500 -0.283 0.000 2.888 187 R HA 0.752 5.092 4.340 0.000 0.000 0.264 187 R C -0.215 176.174 176.300 0.149 0.000 1.045 187 R CA -0.546 55.554 56.100 0.000 0.000 0.962 187 R CB 2.335 32.630 30.300 -0.007 0.000 1.210 187 R HN 0.852 nan 8.270 nan 0.000 0.479 188 G N 0.926 109.846 108.800 0.200 0.000 2.351 188 G HA2 0.329 4.289 3.960 0.000 0.000 0.296 188 G HA3 0.329 4.289 3.960 0.000 0.000 0.296 188 G C -2.146 172.851 174.900 0.162 0.000 1.685 188 G CA -0.545 44.671 45.100 0.192 0.000 0.936 188 G HN 0.511 nan 8.290 nan 0.000 0.714 189 D N -0.751 119.724 120.400 0.125 0.000 2.742 189 D HA 0.694 5.334 4.640 0.000 0.000 0.262 189 D C 0.103 176.470 176.300 0.112 0.000 1.240 189 D CA 0.563 54.634 54.000 0.118 0.000 0.752 189 D CB 1.727 42.567 40.800 0.067 0.000 1.290 189 D HN 1.041 nan 8.370 nan 0.000 0.420 190 A N 0.154 123.049 122.820 0.125 0.000 2.271 190 A HA 0.759 5.079 4.320 0.000 0.000 0.288 190 A C -0.078 177.545 177.584 0.065 0.000 1.094 190 A CA -0.194 51.910 52.037 0.112 0.000 0.828 190 A CB 0.846 19.925 19.000 0.131 0.000 1.091 190 A HN 0.671 nan 8.150 nan 0.000 0.493 191 c N -0.330 118.310 118.600 0.068 0.000 3.336 191 c HA 0.532 5.102 4.570 0.000 0.000 0.339 191 c C -0.912 173.225 174.090 0.078 0.000 1.468 191 c CA -0.614 55.748 56.329 0.055 0.000 1.287 191 c CB 1.124 43.656 42.510 0.035 0.000 1.682 191 c HN 1.013 nan 8.230 nan 0.000 0.451 192 E N 1.275 121.520 120.200 0.075 0.000 2.608 192 E HA 0.340 4.690 4.350 0.000 0.000 0.259 192 E C 0.888 177.555 176.600 0.112 0.000 0.951 192 E CA 0.953 57.412 56.400 0.098 0.000 0.945 192 E CB -0.098 29.657 29.700 0.092 0.000 0.916 192 E HN 1.723 nan 8.360 nan 0.000 0.477 193 G N 3.653 112.533 108.800 0.134 0.000 2.232 193 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 193 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 193 G C 0.518 175.527 174.900 0.182 0.000 0.996 193 G CA 0.177 45.368 45.100 0.152 0.000 0.626 193 G HN 0.570 nan 8.290 nan 0.000 0.509 194 D N 0.957 121.455 120.400 0.164 0.000 2.333 194 D HA 0.188 4.829 4.640 0.000 0.000 0.208 194 D C 1.488 177.895 176.300 0.178 0.000 0.984 194 D CA 0.752 54.850 54.000 0.165 0.000 0.873 194 D CB 0.069 40.950 40.800 0.135 0.000 0.935 194 D HN 0.345 nan 8.370 nan 0.000 0.521 195 S N -0.697 115.116 115.700 0.189 0.000 2.553 195 S HA 0.197 4.668 4.470 0.000 0.000 0.293 195 S C 1.572 176.270 174.600 0.163 0.000 1.296 195 S CA 1.065 59.398 58.200 0.222 0.000 1.046 195 S CB 0.636 64.045 63.200 0.347 0.000 0.810 195 S HN 0.504 nan 8.310 nan 0.000 0.505 196 G N 2.106 110.998 108.800 0.154 0.000 2.284 196 G HA2 -0.227 3.734 3.960 0.000 0.000 0.261 196 G HA3 -0.227 3.734 3.960 0.000 0.000 0.261 196 G C 0.483 175.491 174.900 0.180 0.000 0.997 196 G CA 0.259 45.435 45.100 0.126 0.000 0.621 196 G HN 1.173 nan 8.290 nan 0.000 0.534 197 G N 0.570 109.492 108.800 0.202 0.000 2.634 197 G HA2 0.545 4.505 3.960 0.000 0.000 0.255 197 G HA3 0.545 4.505 3.960 0.000 0.000 0.255 197 G C -2.175 172.878 174.900 0.255 0.000 1.205 197 G CA -0.250 44.981 45.100 0.219 0.000 0.884 197 G HN 0.342 nan 8.290 nan 0.000 0.549 198 P HA 0.308 nan 4.420 nan 0.000 0.282 198 P C -1.152 176.331 177.300 0.304 0.000 1.249 198 P CA -0.480 62.782 63.100 0.271 0.000 0.806 198 P CB 1.010 32.856 31.700 0.243 0.000 0.984 199 F N 4.189 124.234 119.950 0.158 0.000 2.403 199 F HA 0.484 5.012 4.527 0.000 0.000 0.355 199 F C -0.711 175.160 175.800 0.118 0.000 1.119 199 F CA -0.761 57.286 58.000 0.080 0.000 1.007 199 F CB 0.759 39.716 39.000 -0.073 0.000 1.194 199 F HN 0.158 nan 8.300 nan 0.000 0.443 200 V N 3.977 123.819 119.914 -0.119 0.000 2.919 200 V HA 0.717 4.837 4.120 0.000 0.000 0.316 200 V C -0.696 175.389 176.094 -0.014 0.000 1.077 200 V CA -0.965 61.357 62.300 0.037 0.000 0.977 200 V CB 2.091 34.006 31.823 0.154 0.000 1.039 200 V HN 0.846 nan 8.190 nan 0.000 0.441 201 M N 2.250 121.919 119.600 0.115 0.000 2.446 201 M HA 0.524 5.004 4.480 0.000 0.000 0.294 201 M C -0.880 175.368 176.300 -0.086 0.000 1.158 201 M CA -0.509 54.793 55.300 0.004 0.000 0.899 201 M CB 2.781 35.370 32.600 -0.019 0.000 1.687 201 M HN 0.785 nan 8.290 nan 0.000 0.455 202 K N 1.230 121.352 120.400 -0.464 0.000 2.263 202 K HA 0.388 4.708 4.320 0.000 0.000 0.272 202 K C 0.150 176.511 176.600 -0.398 0.000 1.033 202 K CA -0.135 55.651 56.287 -0.835 0.000 0.884 202 K CB 1.586 33.128 32.500 -1.596 0.000 1.107 202 K HN 0.762 nan 8.250 nan 0.000 0.460 203 S N 3.685 119.264 115.700 -0.202 0.000 2.154 203 S HA -0.102 4.368 4.470 0.000 0.000 0.154 203 S C -0.270 174.243 174.600 -0.145 0.000 1.392 203 S CA 0.586 58.718 58.200 -0.114 0.000 2.418 203 S CB -0.347 62.863 63.200 0.017 0.000 0.325 203 S HN 1.017 nan 8.310 nan 0.000 0.348 204 N N 1.299 119.996 118.700 -0.005 0.000 1.361 204 N HA -0.234 4.506 4.740 0.000 0.000 0.405 204 N C -1.001 174.502 175.510 -0.011 0.000 1.165 204 N CA 0.827 53.884 53.050 0.012 0.000 0.746 204 N CB -0.813 37.709 38.487 0.057 0.000 0.945 204 N HN 0.546 nan 8.380 nan 0.000 0.560 205 N N 1.334 120.008 118.700 -0.043 0.000 2.780 205 N HA -0.034 4.706 4.740 0.000 0.000 0.250 205 N C -0.236 175.199 175.510 -0.125 0.000 1.409 205 N CA 0.330 53.321 53.050 -0.098 0.000 0.965 205 N CB 0.098 38.547 38.487 -0.063 0.000 1.314 205 N HN 0.386 nan 8.380 nan 0.000 0.526 206 R N -0.396 120.034 120.500 -0.118 0.000 2.720 206 R HA 0.351 4.691 4.340 0.000 0.000 0.272 206 R C -0.864 175.268 176.300 -0.280 0.000 0.991 206 R CA -0.722 55.297 56.100 -0.135 0.000 1.010 206 R CB 1.024 31.214 30.300 -0.184 0.000 1.141 206 R HN 0.216 nan 8.270 nan 0.000 0.494 207 W N 1.410 122.577 121.300 -0.221 0.000 2.349 207 W HA 0.334 4.994 4.660 0.000 0.000 0.309 207 W C -0.654 175.560 176.519 -0.509 0.000 1.083 207 W CA -0.204 56.984 57.345 -0.261 0.000 1.224 207 W CB 0.585 29.865 29.460 -0.300 0.000 1.256 207 W HN 0.386 nan 8.180 nan 0.000 0.461 208 Y N 1.221 121.508 120.300 -0.022 0.000 2.446 208 Y HA 0.269 4.819 4.550 0.000 0.000 0.338 208 Y C 0.279 176.160 175.900 -0.032 0.000 1.055 208 Y CA -1.245 56.821 58.100 -0.056 0.000 1.101 208 Y CB 1.751 40.187 38.460 -0.040 0.000 1.221 208 Y HN 0.296 nan 8.280 nan 0.000 0.460 209 Q N 3.143 123.013 119.800 0.116 0.000 2.349 209 Q HA 0.217 4.557 4.340 0.000 0.000 0.254 209 Q C 0.030 176.180 176.000 0.251 0.000 0.980 209 Q CA -0.410 55.475 55.803 0.136 0.000 0.924 209 Q CB 0.635 29.422 28.738 0.081 0.000 1.209 209 Q HN 0.767 nan 8.270 nan 0.000 0.445 210 M N 1.778 121.573 119.600 0.325 0.000 2.486 210 M HA 0.269 4.750 4.480 0.000 0.000 0.264 210 M C 0.751 177.348 176.300 0.496 0.000 1.125 210 M CA 0.572 56.084 55.300 0.354 0.000 1.144 210 M CB 0.170 32.934 32.600 0.272 0.000 1.353 210 M HN 0.585 nan 8.290 nan 0.000 0.466 211 G N 0.253 109.371 108.800 0.529 0.000 2.708 211 G HA2 0.717 4.677 3.960 0.000 0.000 0.289 211 G HA3 0.717 4.677 3.960 0.000 0.000 0.289 211 G C -1.516 173.584 174.900 0.333 0.000 1.416 211 G CA -0.639 44.686 45.100 0.375 0.000 0.829 211 G HN 0.125 nan 8.290 nan 0.000 0.480 212 I N 0.626 121.353 120.570 0.262 0.000 2.436 212 I HA 0.280 4.450 4.170 0.000 0.000 0.289 212 I C 0.020 176.293 176.117 0.260 0.000 1.010 212 I CA -1.073 60.386 61.300 0.265 0.000 1.098 212 I CB 2.262 40.385 38.000 0.205 0.000 1.266 212 I HN 0.126 nan 8.210 nan 0.000 0.434 213 V N 5.151 125.237 119.914 0.286 0.000 2.509 213 V HA -0.033 4.087 4.120 0.000 0.000 0.297 213 V C 0.800 176.945 176.094 0.086 0.000 1.014 213 V CA 0.794 63.150 62.300 0.094 0.000 1.127 213 V CB 0.819 32.738 31.823 0.160 0.000 0.925 213 V HN 0.980 nan 8.190 nan 0.000 0.480 214 S N 5.021 120.681 115.700 -0.068 0.000 3.226 214 S HA 0.382 4.852 4.470 0.000 0.000 0.195 214 S C -0.042 174.630 174.600 0.120 0.000 0.793 214 S CA -0.091 58.197 58.200 0.147 0.000 0.816 214 S CB 0.512 63.814 63.200 0.169 0.000 0.847 214 S HN 0.864 nan 8.310 nan 0.000 0.630 215 W N 0.396 121.613 121.300 -0.138 0.000 3.039 215 W HA 0.710 5.370 4.660 0.000 0.000 0.354 215 W C -0.328 176.173 176.519 -0.029 0.000 1.206 215 W CA -0.494 56.779 57.345 -0.119 0.000 1.134 215 W CB 0.415 29.784 29.460 -0.152 0.000 1.493 215 W HN 0.596 nan 8.180 nan 0.000 0.591 216 G N 0.092 109.077 108.800 0.309 0.000 2.554 216 G HA2 0.514 4.474 3.960 0.000 0.000 0.306 216 G HA3 0.514 4.474 3.960 0.000 0.000 0.306 216 G C -2.012 173.081 174.900 0.321 0.000 1.320 216 G CA -0.785 44.401 45.100 0.143 0.000 0.800 216 G HN 0.528 nan 8.290 nan 0.000 0.481 220 c N 0.783 119.373 118.600 -0.016 0.000 3.074 220 c HA 0.778 5.348 4.570 0.000 0.000 0.224 220 c C 0.281 174.357 174.090 -0.023 0.000 1.988 220 c CA -0.481 55.839 56.329 -0.015 0.000 1.470 220 c CB -1.467 41.031 42.510 -0.021 0.000 2.762 220 c HN 0.577 nan 8.230 nan 0.000 0.502 221 R N 0.253 120.718 120.500 -0.058 0.000 2.824 221 R HA 0.143 4.484 4.340 0.000 0.000 0.267 221 R C -2.038 174.206 176.300 -0.094 0.000 1.035 221 R CA -0.661 55.404 56.100 -0.058 0.000 0.887 221 R CB 0.793 31.070 30.300 -0.038 0.000 1.262 221 R HN 0.240 nan 8.270 nan 0.000 0.487 222 D N 0.486 120.845 120.400 -0.068 0.000 2.390 222 D HA 0.203 4.843 4.640 0.000 0.000 0.249 222 D C 1.251 177.489 176.300 -0.104 0.000 1.144 222 D CA 1.838 55.790 54.000 -0.079 0.000 0.880 222 D CB 1.250 42.031 40.800 -0.032 0.000 1.182 222 D HN 0.786 nan 8.370 nan 0.000 0.451 223 G N 1.954 110.649 108.800 -0.176 0.000 2.179 223 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 223 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 223 G C 0.336 175.098 174.900 -0.231 0.000 0.977 223 G CA 0.163 45.179 45.100 -0.140 0.000 0.641 223 G HN 0.398 nan 8.290 nan 0.000 0.533 224 K N -0.448 119.712 120.400 -0.400 0.000 2.259 224 K HA 0.735 5.055 4.320 0.000 0.000 0.249 224 K C -0.946 175.294 176.600 -0.600 0.000 0.942 224 K CA -0.671 55.452 56.287 -0.274 0.000 0.816 224 K CB 1.660 34.103 32.500 -0.095 0.000 1.155 224 K HN 0.198 nan 8.250 nan 0.000 0.428 225 Y N -1.198 119.094 120.300 -0.013 0.000 2.499 225 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 225 Y C 0.933 176.668 175.900 -0.274 0.000 0.987 225 Y CA -1.045 56.964 58.100 -0.152 0.000 1.044 225 Y CB 1.933 40.230 38.460 -0.271 0.000 1.245 225 Y HN 0.693 nan 8.280 nan 0.000 0.461 226 G N 1.198 109.919 108.800 -0.131 0.000 2.467 226 G HA2 0.424 4.384 3.960 0.000 0.000 0.257 226 G HA3 0.424 4.384 3.960 0.000 0.000 0.257 226 G C -1.404 173.073 174.900 -0.705 0.000 1.227 226 G CA -0.147 44.762 45.100 -0.318 0.000 0.835 226 G HN 0.346 nan 8.290 nan 0.000 0.556 227 F N 0.028 119.421 119.950 -0.928 0.000 2.450 227 F HA 0.564 5.092 4.527 0.000 0.000 0.332 227 F C -0.420 174.749 175.800 -1.051 0.000 1.093 227 F CA -0.367 57.059 58.000 -0.956 0.000 1.003 227 F CB 2.078 40.245 39.000 -1.388 0.000 1.151 227 F HN 0.319 nan 8.300 nan 0.000 0.474 228 Y N -0.107 119.843 120.300 -0.583 0.000 2.462 228 Y HA 0.411 4.961 4.550 0.000 0.000 0.346 228 Y C 0.109 175.697 175.900 -0.521 0.000 0.976 228 Y CA -1.349 56.357 58.100 -0.656 0.000 1.044 228 Y CB 1.760 39.444 38.460 -1.293 0.000 1.230 228 Y HN 0.410 nan 8.280 nan 0.000 0.455 229 T N 2.393 116.910 114.554 -0.063 0.000 2.870 229 T HA -0.028 4.322 4.350 0.000 0.000 0.300 229 T C -0.214 174.567 174.700 0.135 0.000 0.989 229 T CA -0.115 62.028 62.100 0.071 0.000 1.139 229 T CB -0.096 68.852 68.868 0.132 0.000 0.920 229 T HN 0.457 nan 8.240 nan 0.000 0.537 230 H N 4.380 123.539 119.070 0.148 0.000 3.109 230 H HA 0.181 4.737 4.556 0.000 0.000 0.266 230 H C 1.085 176.566 175.328 0.254 0.000 1.334 230 H CA -0.758 55.491 56.048 0.334 0.000 1.456 230 H CB -0.342 29.602 29.762 0.303 0.000 1.587 230 H HN 0.398 nan 8.280 nan 0.000 0.500 231 V N 5.548 125.750 119.914 0.481 0.000 2.282 231 V HA -0.324 3.796 4.120 0.000 0.000 0.249 231 V C 2.245 178.547 176.094 0.346 0.000 1.057 231 V CA 2.075 64.594 62.300 0.365 0.000 1.032 231 V CB -0.926 31.093 31.823 0.327 0.000 0.645 231 V HN 0.602 nan 8.190 nan 0.000 0.447 232 F N 1.131 121.279 119.950 0.330 0.000 2.202 232 F HA -0.159 4.368 4.527 0.000 0.000 0.301 232 F C 2.476 178.317 175.800 0.068 0.000 1.082 232 F CA 1.658 59.774 58.000 0.192 0.000 1.313 232 F CB -0.335 38.780 39.000 0.190 0.000 1.024 232 F HN -0.018 nan 8.300 nan 0.000 0.495 233 R N -0.243 120.062 120.500 -0.326 0.000 2.235 233 R HA 0.035 4.375 4.340 0.000 0.000 0.213 233 R C 1.515 177.665 176.300 -0.249 0.000 1.059 233 R CA 0.890 56.703 56.100 -0.480 0.000 0.997 233 R CB -0.171 29.813 30.300 -0.526 0.000 0.884 233 R HN 0.351 nan 8.270 nan 0.000 0.462 234 L N -0.057 121.119 121.223 -0.078 0.000 2.728 234 L HA 0.127 4.468 4.340 0.000 0.000 0.238 234 L C 1.704 178.657 176.870 0.139 0.000 1.143 234 L CA -0.118 54.763 54.840 0.068 0.000 0.937 234 L CB 0.296 42.428 42.059 0.121 0.000 1.225 234 L HN -0.116 nan 8.230 nan 0.000 0.507 235 K N 1.303 121.705 120.400 0.004 0.000 2.211 235 K HA -0.210 4.111 4.320 0.000 0.000 0.204 235 K C 1.953 178.561 176.600 0.014 0.000 1.047 235 K CA 1.578 57.880 56.287 0.024 0.000 0.935 235 K CB 0.039 32.525 32.500 -0.024 0.000 0.728 235 K HN 0.084 nan 8.250 nan 0.000 0.452 236 K N -1.371 119.029 120.400 0.001 0.000 2.228 236 K HA -0.108 4.212 4.320 0.000 0.000 0.202 236 K C 1.719 178.349 176.600 0.050 0.000 1.051 236 K CA 1.031 57.320 56.287 0.005 0.000 0.960 236 K CB -0.207 32.290 32.500 -0.005 0.000 0.743 236 K HN 0.342 nan 8.250 nan 0.000 0.458 237 W N 1.113 122.388 121.300 -0.041 0.000 2.453 237 W HA -0.025 4.636 4.660 0.001 0.000 0.289 237 W C 1.204 177.667 176.519 -0.095 0.000 1.215 237 W CA 0.880 58.197 57.345 -0.047 0.000 1.297 237 W CB -0.039 29.443 29.460 0.037 0.000 1.113 237 W HN -0.086 nan 8.180 nan 0.000 0.551 238 I N 1.403 121.921 120.570 -0.087 0.000 2.163 238 I HA -0.401 3.769 4.170 0.000 0.000 0.243 238 I C 2.778 178.614 176.117 -0.469 0.000 1.085 238 I CA 2.205 63.304 61.300 -0.335 0.000 1.347 238 I CB -0.885 37.076 38.000 -0.065 0.000 1.044 238 I HN 0.189 nan 8.210 nan 0.000 0.408 239 Q N 1.432 121.057 119.800 -0.292 0.000 2.123 239 Q HA -0.240 4.100 4.340 0.000 0.000 0.199 239 Q C 2.151 177.956 176.000 -0.324 0.000 0.966 239 Q CA 1.307 56.942 55.803 -0.281 0.000 0.845 239 Q CB -0.491 28.153 28.738 -0.156 0.000 0.907 239 Q HN 0.454 nan 8.270 nan 0.000 0.439 240 K N 1.377 121.583 120.400 -0.324 0.000 2.063 240 K HA -0.162 4.158 4.320 0.000 0.000 0.208 240 K C 2.173 178.513 176.600 -0.434 0.000 1.048 240 K CA 1.776 57.877 56.287 -0.311 0.000 0.928 240 K CB -0.111 32.239 32.500 -0.251 0.000 0.713 240 K HN 0.280 nan 8.250 nan 0.000 0.442 241 V N -1.113 118.381 119.914 -0.701 0.000 2.591 241 V HA -0.070 4.050 4.120 0.000 0.000 0.249 241 V C 1.928 177.585 176.094 -0.728 0.000 1.053 241 V CA 1.120 62.941 62.300 -0.797 0.000 1.068 241 V CB -0.351 30.750 31.823 -1.203 0.000 0.689 241 V HN 0.245 nan 8.190 nan 0.000 0.462 242 I N 0.662 120.772 120.570 -0.765 0.000 2.500 242 I HA -0.063 4.107 4.170 0.000 0.000 0.252 242 I C 1.778 177.697 176.117 -0.331 0.000 1.142 242 I CA 1.509 62.365 61.300 -0.739 0.000 1.451 242 I CB -0.384 37.114 38.000 -0.837 0.000 1.093 242 I HN 0.297 nan 8.210 nan 0.000 0.430 243 D N 1.095 121.335 120.400 -0.267 0.000 2.349 243 D HA 0.047 4.687 4.640 0.000 0.000 0.215 243 D C 0.375 176.610 176.300 -0.108 0.000 1.016 243 D CA 0.168 54.080 54.000 -0.145 0.000 0.870 243 D CB 0.155 40.879 40.800 -0.127 0.000 0.917 243 D HN 0.181 nan 8.370 nan 0.000 0.524 244 R N -0.566 119.845 120.500 -0.147 0.000 3.532 244 R HA -0.192 4.148 4.340 0.000 0.000 0.284 244 R C -0.687 175.566 176.300 -0.079 0.000 1.140 244 R CA 0.082 56.127 56.100 -0.092 0.000 0.768 244 R CB -2.282 28.007 30.300 -0.018 0.000 1.252 244 R HN 0.197 nan 8.270 nan 0.000 0.454 245 L N -2.326 118.828 121.223 -0.116 0.000 1.165 245 L HA 0.018 4.358 4.340 0.000 0.000 0.605 245 L C 0.031 176.850 176.870 -0.084 0.000 1.011 245 L CA 1.072 55.859 54.840 -0.088 0.000 1.277 245 L CB -0.947 41.084 42.059 -0.046 0.000 2.156 245 L HN 0.334 nan 8.230 nan 0.000 1.078 246 G N 1.575 110.312 108.800 -0.105 0.000 4.867 246 G HA2 0.674 4.634 3.960 0.000 0.000 0.258 246 G HA3 0.674 4.634 3.960 0.000 0.000 0.258 246 G C -0.124 174.731 174.900 -0.076 0.000 0.999 246 G CA 0.585 45.631 45.100 -0.088 0.000 0.797 246 G HN 0.755 nan 8.290 nan 0.000 0.505 247 S N 0.000 115.663 115.700 -0.061 0.000 2.498 247 S HA 0.000 4.470 4.470 0.000 0.000 0.327 247 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 247 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517