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 1eoj_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQF 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.110 174.090 0.033 0.000 1.270 1 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 1 c CB 0.000 42.452 42.510 -0.097 0.000 2.134 2 G N 1.067 109.910 108.800 0.071 0.000 2.189 2 G HA2 -0.210 3.751 3.960 0.003 0.000 0.267 2 G HA3 -0.210 3.751 3.960 0.003 0.000 0.267 2 G C -0.274 174.827 174.900 0.335 0.000 0.975 2 G CA 0.778 45.928 45.100 0.084 0.000 0.644 2 G HN 1.410 nan 8.290 nan 0.000 0.537 3 L N 1.139 122.534 121.223 0.286 0.000 2.277 3 L HA 0.483 4.824 4.340 0.003 0.000 0.284 3 L C 0.817 177.665 176.870 -0.036 0.000 1.028 3 L CA -0.906 54.036 54.840 0.170 0.000 0.835 3 L CB 1.201 43.313 42.059 0.089 0.000 1.215 3 L HN 0.077 nan 8.230 nan 0.000 0.425 4 R N 3.840 124.393 120.500 0.088 0.000 2.401 4 R HA 0.130 4.472 4.340 0.003 0.000 0.299 4 R C -1.596 174.622 176.300 -0.136 0.000 1.064 4 R CA -1.541 54.521 56.100 -0.064 0.000 1.000 4 R CB 0.542 30.889 30.300 0.078 0.000 0.973 4 R HN 0.301 nan 8.270 nan 0.000 0.438 5 P HA -0.184 nan 4.420 nan 0.000 0.216 5 P C 0.593 177.767 177.300 -0.210 0.000 1.150 5 P CA 1.399 64.361 63.100 -0.230 0.000 0.843 5 P CB 0.220 31.772 31.700 -0.246 0.000 0.787 6 L N -4.405 116.674 121.223 -0.241 0.000 2.592 6 L HA 0.132 4.474 4.340 0.003 0.000 0.227 6 L C 1.221 177.663 176.870 -0.713 0.000 1.127 6 L CA 0.367 54.938 54.840 -0.447 0.000 0.884 6 L CB -0.184 41.556 42.059 -0.532 0.000 1.065 6 L HN -0.034 nan 8.230 nan 0.000 0.457 7 F N -0.744 119.158 119.950 -0.080 0.000 1.996 7 F HA 0.136 4.664 4.527 0.002 0.000 0.222 7 F C 2.147 177.950 175.800 0.005 0.000 1.203 7 F CA -0.279 57.708 58.000 -0.022 0.000 1.296 7 F CB -0.265 38.742 39.000 0.012 0.000 1.782 7 F HN -0.303 nan 8.300 nan 0.000 0.334 8 E N 1.233 121.587 120.200 0.257 0.000 2.086 8 E HA -0.191 4.160 4.350 0.003 0.000 0.200 8 E C 1.802 178.439 176.600 0.062 0.000 1.012 8 E CA 1.612 58.103 56.400 0.152 0.000 0.812 8 E CB -0.257 29.541 29.700 0.163 0.000 0.743 8 E HN 0.125 nan 8.360 nan 0.000 0.453 9 K N 0.443 120.854 120.400 0.018 0.000 2.281 9 K HA -0.112 4.209 4.320 0.003 0.000 0.203 9 K C 1.382 177.964 176.600 -0.030 0.000 1.046 9 K CA 1.037 57.312 56.287 -0.020 0.000 0.938 9 K CB -0.021 32.443 32.500 -0.060 0.000 0.737 9 K HN 0.158 nan 8.250 nan 0.000 0.458 10 K N -0.099 120.277 120.400 -0.040 0.000 2.358 10 K HA 0.085 4.406 4.320 0.003 0.000 0.200 10 K C 0.237 176.822 176.600 -0.026 0.000 1.030 10 K CA -0.005 56.249 56.287 -0.055 0.000 1.097 10 K CB 0.638 33.072 32.500 -0.111 0.000 0.862 10 K HN -0.086 nan 8.250 nan 0.000 0.534 11 S N 0.985 116.690 115.700 0.008 0.000 3.748 11 S HA -0.125 4.347 4.470 0.003 0.000 0.329 11 S C -0.283 174.342 174.600 0.042 0.000 1.104 11 S CA 0.192 58.409 58.200 0.028 0.000 0.954 11 S CB -1.317 61.890 63.200 0.012 0.000 0.910 11 S HN 0.250 nan 8.310 nan 0.000 0.494 12 L N 1.192 122.454 121.223 0.065 0.000 2.334 12 L HA 0.628 4.970 4.340 0.003 0.000 0.276 12 L C 0.747 177.783 176.870 0.277 0.000 1.014 12 L CA -0.801 54.099 54.840 0.100 0.000 0.815 12 L CB 1.525 43.568 42.059 -0.027 0.000 1.268 12 L HN 0.322 nan 8.230 nan 0.000 0.428 13 E N 1.829 122.182 120.200 0.254 0.000 2.664 13 E HA 0.568 4.920 4.350 0.003 0.000 0.245 13 E C -0.051 176.713 176.600 0.274 0.000 1.016 13 E CA -1.082 55.467 56.400 0.247 0.000 0.963 13 E CB 1.579 31.353 29.700 0.123 0.000 1.360 13 E HN 0.330 nan 8.360 nan 0.000 0.472 17 V N 5.935 125.883 119.914 0.058 0.000 2.439 17 V HA 0.455 4.576 4.120 0.003 0.000 0.282 17 V C 0.733 176.861 176.094 0.056 0.000 1.039 17 V CA -0.294 62.038 62.300 0.052 0.000 0.913 17 V CB 1.258 33.112 31.823 0.052 0.000 0.983 17 V HN 0.854 nan 8.190 nan 0.000 0.460 18 E N 1.726 121.952 120.200 0.044 0.000 2.637 18 E HA -0.171 4.180 4.350 0.003 0.000 0.265 18 E C 0.505 177.131 176.600 0.044 0.000 1.073 18 E CA 1.007 57.431 56.400 0.040 0.000 0.778 18 E CB -1.190 28.537 29.700 0.045 0.000 1.362 18 E HN 0.996 nan 8.360 nan 0.000 0.413 19 G N -0.192 108.629 108.800 0.036 0.000 2.702 19 G HA2 0.728 4.690 3.960 0.003 0.000 0.254 19 G HA3 0.728 4.690 3.960 0.003 0.000 0.254 19 G C -0.089 174.820 174.900 0.015 0.000 1.380 19 G CA 0.342 45.459 45.100 0.028 0.000 1.042 19 G HN 0.355 nan 8.290 nan 0.000 0.557 20 S N -1.275 114.428 115.700 0.004 0.000 2.651 20 S HA 0.491 4.963 4.470 0.003 0.000 0.279 20 S C -1.619 172.978 174.600 -0.006 0.000 1.148 20 S CA -0.853 57.349 58.200 0.004 0.000 0.837 20 S CB 1.980 65.184 63.200 0.008 0.000 1.138 20 S HN 0.348 nan 8.310 nan 0.000 0.478 21 D N 1.700 122.105 120.400 0.009 0.000 2.458 21 D HA 0.497 5.138 4.640 0.003 0.000 0.243 21 D C 0.539 176.862 176.300 0.038 0.000 1.146 21 D CA 0.528 54.541 54.000 0.022 0.000 0.877 21 D CB 0.847 41.679 40.800 0.054 0.000 1.176 21 D HN 0.853 nan 8.370 nan 0.000 0.461 22 A N 3.022 125.871 122.820 0.050 0.000 2.332 22 A HA 0.231 4.553 4.320 0.003 0.000 0.258 22 A C 0.508 178.169 177.584 0.129 0.000 1.087 22 A CA -0.415 51.647 52.037 0.041 0.000 0.802 22 A CB 0.388 19.380 19.000 -0.014 0.000 1.042 22 A HN 0.551 nan 8.150 nan 0.000 0.489 23 E N 0.497 120.711 120.200 0.024 0.000 2.349 23 E HA 0.256 4.608 4.350 0.003 0.000 0.262 23 E C -0.284 176.286 176.600 -0.049 0.000 1.088 23 E CA -0.645 55.774 56.400 0.032 0.000 0.899 23 E CB 0.685 30.460 29.700 0.125 0.000 1.044 23 E HN 0.461 nan 8.360 nan 0.000 0.420 24 I N 1.900 122.381 120.570 -0.147 0.000 2.683 24 I HA -0.061 4.110 4.170 0.003 0.000 0.286 24 I C 1.514 177.660 176.117 0.048 0.000 1.175 24 I CA 1.137 62.314 61.300 -0.204 0.000 1.429 24 I CB -0.323 37.592 38.000 -0.142 0.000 1.371 24 I HN 0.949 nan 8.210 nan 0.000 0.569 25 G N 5.441 114.283 108.800 0.070 0.000 2.168 25 G HA2 -0.361 3.601 3.960 0.003 0.000 0.263 25 G HA3 -0.361 3.601 3.960 0.003 0.000 0.263 25 G C 1.030 175.960 174.900 0.049 0.000 0.977 25 G CA 0.693 45.836 45.100 0.072 0.000 0.659 25 G HN 0.635 nan 8.290 nan 0.000 0.533 26 M N 0.068 119.631 119.600 -0.061 0.000 2.229 26 M HA 0.116 4.598 4.480 0.003 0.000 0.264 26 M C 0.717 176.613 176.300 -0.672 0.000 1.063 26 M CA 1.955 57.014 55.300 -0.401 0.000 1.114 26 M CB 0.184 32.562 32.600 -0.369 0.000 1.387 26 M HN 0.178 nan 8.290 nan 0.000 0.420 27 S N 0.900 116.195 115.700 -0.674 0.000 2.204 27 S HA 0.290 4.761 4.470 0.003 0.000 0.147 27 S C -2.002 171.956 174.600 -1.069 0.000 1.711 27 S CA -1.012 56.505 58.200 -1.138 0.000 1.274 27 S CB 1.011 63.796 63.200 -0.691 0.000 1.257 27 S HN 0.298 nan 8.310 nan 0.000 0.404 28 P HA -0.022 nan 4.420 nan 0.000 0.234 28 P C 0.499 177.633 177.300 -0.277 0.000 1.167 28 P CA 0.560 63.368 63.100 -0.485 0.000 0.763 28 P CB -0.226 31.295 31.700 -0.298 0.000 0.835 29 W N -0.941 120.359 121.300 -0.000 0.000 3.211 29 W HA 0.409 5.071 4.660 0.003 0.000 0.292 29 W C 0.642 177.194 176.519 0.056 0.000 1.268 29 W CA -0.605 56.752 57.345 0.019 0.000 1.702 29 W CB -1.395 28.062 29.460 -0.004 0.000 1.092 29 W HN -0.171 nan 8.180 nan 0.000 0.643 30 Q N 2.325 122.128 119.800 0.005 0.000 2.300 30 Q HA 0.294 4.636 4.340 0.003 0.000 0.280 30 Q C -0.702 175.438 176.000 0.234 0.000 1.033 30 Q CA 0.324 56.194 55.803 0.110 0.000 0.903 30 Q CB 0.862 29.547 28.738 -0.089 0.000 1.195 30 Q HN 0.120 nan 8.270 nan 0.000 0.386 31 V N 5.341 125.431 119.914 0.294 0.000 2.864 31 V HA 0.470 4.592 4.120 0.003 0.000 0.314 31 V C -0.420 175.911 176.094 0.395 0.000 1.073 31 V CA -0.939 61.543 62.300 0.304 0.000 0.956 31 V CB 2.015 33.980 31.823 0.236 0.000 1.023 31 V HN 0.936 nan 8.190 nan 0.000 0.435 32 M N 4.236 124.014 119.600 0.297 0.000 2.167 32 M HA 0.524 5.005 4.480 0.003 0.000 0.333 32 M C -1.411 175.013 176.300 0.207 0.000 1.030 32 M CA -0.547 54.903 55.300 0.249 0.000 0.963 32 M CB 1.072 33.617 32.600 -0.092 0.000 1.589 32 M HN 0.590 nan 8.290 nan 0.000 0.431 33 L N 5.469 126.828 121.223 0.228 0.000 2.313 33 L HA 0.406 4.748 4.340 0.003 0.000 0.282 33 L C -1.528 175.487 176.870 0.241 0.000 1.092 33 L CA -0.075 54.878 54.840 0.189 0.000 0.831 33 L CB 0.593 42.732 42.059 0.134 0.000 1.159 33 L HN 0.693 nan 8.230 nan 0.000 0.442 34 F N 4.201 124.158 119.950 0.012 0.000 2.540 34 F HA 0.503 5.032 4.527 0.002 0.000 0.317 34 F C 0.425 176.220 175.800 -0.008 0.000 1.104 34 F CA -0.655 57.341 58.000 -0.007 0.000 0.913 34 F CB 1.486 40.471 39.000 -0.025 0.000 1.170 34 F HN 0.405 nan 8.300 nan 0.000 0.450 35 R N 1.613 121.931 120.500 -0.304 0.000 2.650 35 R HA 0.355 4.697 4.340 0.003 0.000 0.232 35 R C 1.127 177.379 176.300 -0.080 0.000 1.247 35 R CA 0.360 56.356 56.100 -0.173 0.000 1.061 35 R CB 0.125 30.288 30.300 -0.228 0.000 1.279 35 R HN 0.959 nan 8.270 nan 0.000 0.549 36 S N 0.618 116.300 115.700 -0.029 0.000 4.087 36 S HA -0.225 4.247 4.470 0.003 0.000 0.538 36 S C -1.556 173.016 174.600 -0.047 0.000 0.945 36 S CA 1.196 59.376 58.200 -0.033 0.000 3.411 36 S CB -2.851 60.327 63.200 -0.037 0.000 2.332 36 S HN 0.716 nan 8.310 nan 0.000 0.465 37 P HA 0.366 nan 4.420 nan 0.000 0.275 37 P C -0.683 176.537 177.300 -0.133 0.000 1.276 37 P CA -0.091 62.964 63.100 -0.074 0.000 0.782 37 P CB 0.463 32.120 31.700 -0.072 0.000 0.851 38 Q N 2.717 122.468 119.800 -0.083 0.000 2.457 38 Q HA -0.048 4.294 4.340 0.003 0.000 0.285 38 Q C -0.437 175.346 176.000 -0.362 0.000 1.275 38 Q CA 1.153 56.904 55.803 -0.086 0.000 0.992 38 Q CB -0.245 28.589 28.738 0.159 0.000 1.334 38 Q HN 0.412 nan 8.270 nan 0.000 0.460 39 E N 1.917 121.580 120.200 -0.894 0.000 2.356 39 E HA 0.310 4.662 4.350 0.003 0.000 0.275 39 E C -1.248 174.706 176.600 -1.077 0.000 0.904 39 E CA -0.985 54.955 56.400 -0.766 0.000 0.757 39 E CB 1.484 30.972 29.700 -0.353 0.000 1.232 39 E HN 0.423 nan 8.360 nan 0.000 0.442 40 L N 4.019 124.976 121.223 -0.443 0.000 2.410 40 L HA 0.157 4.499 4.340 0.003 0.000 0.273 40 L C -0.050 176.767 176.870 -0.089 0.000 1.152 40 L CA 0.283 55.066 54.840 -0.094 0.000 0.855 40 L CB 0.509 42.626 42.059 0.097 0.000 1.129 40 L HN 0.765 nan 8.230 nan 0.000 0.463 41 L N 4.352 125.561 121.223 -0.024 0.000 2.347 41 L HA 0.184 4.525 4.340 0.003 0.000 0.196 41 L C 0.222 177.136 176.870 0.073 0.000 1.072 41 L CA 0.484 55.324 54.840 0.000 0.000 0.817 41 L CB 0.793 42.844 42.059 -0.013 0.000 1.029 41 L HN 0.672 nan 8.230 nan 0.000 0.478 42 c N -2.267 116.401 118.600 0.114 0.000 3.314 42 c HA 0.623 5.194 4.570 0.003 0.000 0.344 42 c C 0.299 174.514 174.090 0.209 0.000 1.461 42 c CA -0.870 55.545 56.329 0.144 0.000 1.249 42 c CB 0.949 43.507 42.510 0.079 0.000 1.632 42 c HN 0.458 nan 8.230 nan 0.000 0.452 43 G N -0.224 108.703 108.800 0.212 0.000 2.521 43 G HA2 0.888 4.849 3.960 0.003 0.000 0.323 43 G HA3 0.888 4.849 3.960 0.003 0.000 0.323 43 G C -0.723 174.299 174.900 0.203 0.000 1.211 43 G CA 0.397 45.651 45.100 0.256 0.000 0.979 43 G HN 1.598 nan 8.290 nan 0.000 0.490 44 A N -0.874 122.079 122.820 0.223 0.000 2.467 44 A HA 0.881 5.202 4.320 0.003 0.000 0.301 44 A C -0.447 177.275 177.584 0.231 0.000 1.126 44 A CA 0.185 52.343 52.037 0.202 0.000 0.632 44 A CB 1.037 20.150 19.000 0.187 0.000 1.331 44 A HN 2.162 nan 8.150 nan 0.000 0.482 45 S N -0.862 114.977 115.700 0.231 0.000 2.556 45 S HA 0.671 5.142 4.470 0.003 0.000 0.271 45 S C -1.414 173.336 174.600 0.249 0.000 1.135 45 S CA -0.546 57.813 58.200 0.265 0.000 0.858 45 S CB 1.390 64.741 63.200 0.251 0.000 1.114 45 S HN 1.837 nan 8.310 nan 0.000 0.468 46 L N 3.079 124.468 121.223 0.276 0.000 2.260 46 L HA 0.559 4.900 4.340 0.003 0.000 0.289 46 L C 0.575 177.563 176.870 0.198 0.000 1.057 46 L CA -0.429 54.558 54.840 0.245 0.000 0.811 46 L CB 0.495 42.699 42.059 0.242 0.000 1.184 46 L HN 0.856 nan 8.230 nan 0.000 0.429 47 I N 1.182 121.872 120.570 0.199 0.000 4.057 47 I HA 0.397 4.569 4.170 0.003 0.000 0.334 47 I C 0.350 176.562 176.117 0.159 0.000 1.308 47 I CA 0.270 61.654 61.300 0.139 0.000 1.125 47 I CB 0.021 38.096 38.000 0.125 0.000 1.034 47 I HN 0.606 nan 8.210 nan 0.000 0.401 48 S N 0.461 116.312 115.700 0.252 0.000 2.683 48 S HA 0.145 4.617 4.470 0.003 0.000 0.269 48 S C -0.005 174.837 174.600 0.403 0.000 1.165 48 S CA -0.023 58.367 58.200 0.318 0.000 0.840 48 S CB 0.823 64.224 63.200 0.336 0.000 1.169 48 S HN 0.274 nan 8.310 nan 0.000 0.490 49 D N 0.083 120.720 120.400 0.396 0.000 2.310 49 D HA -0.057 4.585 4.640 0.003 0.000 0.212 49 D C 1.091 177.455 176.300 0.106 0.000 0.965 49 D CA 0.794 54.917 54.000 0.205 0.000 0.879 49 D CB -0.169 40.568 40.800 -0.105 0.000 0.921 49 D HN 0.574 nan 8.370 nan 0.000 0.510 50 R N -1.898 118.666 120.500 0.107 0.000 2.549 50 R HA 0.205 4.547 4.340 0.003 0.000 0.361 50 R C -0.965 175.174 176.300 -0.268 0.000 0.969 50 R CA -0.449 55.590 56.100 -0.101 0.000 1.158 50 R CB 0.610 30.788 30.300 -0.204 0.000 1.456 50 R HN -0.026 nan 8.270 nan 0.000 0.540 51 W N 0.207 121.575 121.300 0.112 0.000 2.739 51 W HA 0.499 5.160 4.660 0.002 0.000 0.331 51 W C -0.797 175.795 176.519 0.122 0.000 1.049 51 W CA -0.718 56.692 57.345 0.109 0.000 1.234 51 W CB 1.929 31.441 29.460 0.087 0.000 1.404 51 W HN -0.349 nan 8.180 nan 0.000 0.477 52 V N 4.760 124.894 119.914 0.368 0.000 2.604 52 V HA 0.466 4.587 4.120 0.003 0.000 0.305 52 V C -0.852 175.418 176.094 0.292 0.000 1.043 52 V CA -1.046 61.422 62.300 0.280 0.000 0.888 52 V CB 1.608 33.553 31.823 0.204 0.000 0.995 52 V HN 0.364 nan 8.190 nan 0.000 0.429 53 L N 4.261 125.634 121.223 0.250 0.000 2.325 53 L HA 0.908 5.250 4.340 0.003 0.000 0.278 53 L C -0.069 176.920 176.870 0.199 0.000 1.023 53 L CA 0.869 55.850 54.840 0.234 0.000 0.811 53 L CB 1.984 44.170 42.059 0.213 0.000 1.249 53 L HN 0.861 nan 8.230 nan 0.000 0.431 54 T N 2.540 117.200 114.554 0.176 0.000 2.648 54 T HA 0.789 5.141 4.350 0.003 0.000 0.304 54 T C -1.483 173.254 174.700 0.062 0.000 1.312 54 T CA -0.021 62.148 62.100 0.116 0.000 1.023 54 T CB 1.007 69.928 68.868 0.089 0.000 1.612 54 T HN 0.880 nan 8.240 nan 0.000 0.487 55 A N 0.519 123.313 122.820 -0.044 0.000 2.310 55 A HA 0.737 5.059 4.320 0.003 0.000 0.299 55 A C 1.413 178.844 177.584 -0.255 0.000 1.147 55 A CA 0.259 52.211 52.037 -0.142 0.000 0.818 55 A CB 0.405 19.241 19.000 -0.273 0.000 1.096 55 A HN 1.202 nan 8.150 nan 0.000 0.495 56 A N 1.114 123.751 122.820 -0.304 0.000 2.015 56 A HA -0.118 4.203 4.320 0.003 0.000 0.219 56 A C 1.760 179.119 177.584 -0.375 0.000 1.163 56 A CA 1.645 53.401 52.037 -0.469 0.000 0.646 56 A CB -0.990 17.405 19.000 -1.009 0.000 0.806 56 A HN 1.075 nan 8.150 nan 0.000 0.448 57 H N -1.788 117.176 119.070 -0.176 0.000 2.489 57 H HA -0.105 4.453 4.556 0.002 0.000 0.293 57 H C 1.832 177.177 175.328 0.028 0.000 1.066 57 H CA 1.426 57.504 56.048 0.049 0.000 1.305 57 H CB -0.752 29.100 29.762 0.149 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.551 58 c N 1.225 119.621 118.600 -0.340 0.000 2.432 58 c HA 0.154 4.726 4.570 0.003 0.000 0.280 58 c C 1.550 175.606 174.090 -0.057 0.000 1.353 58 c CA -0.071 56.160 56.329 -0.164 0.000 1.766 58 c CB -0.767 41.622 42.510 -0.202 0.000 1.924 58 c HN 0.327 nan 8.230 nan 0.000 0.509 59 L N 0.308 121.491 121.223 -0.068 0.000 2.358 59 L HA 0.438 4.780 4.340 0.003 0.000 0.268 59 L C 0.706 177.560 176.870 -0.026 0.000 1.032 59 L CA -0.146 54.670 54.840 -0.039 0.000 0.805 59 L CB 1.061 43.096 42.059 -0.039 0.000 1.253 59 L HN 0.132 nan 8.230 nan 0.000 0.452 60 T N -3.463 111.071 114.554 -0.033 0.000 2.923 60 T HA 0.279 4.631 4.350 0.003 0.000 0.281 60 T C 0.743 175.421 174.700 -0.037 0.000 0.995 60 T CA -0.675 61.402 62.100 -0.038 0.000 0.985 60 T CB 1.447 70.293 68.868 -0.036 0.000 1.114 60 T HN 0.535 nan 8.240 nan 0.000 0.548 61 E N 0.744 120.915 120.200 -0.048 0.000 2.097 61 E HA -0.146 4.205 4.350 0.003 0.000 0.196 61 E C 1.785 178.368 176.600 -0.029 0.000 1.000 61 E CA 1.486 57.859 56.400 -0.045 0.000 0.804 61 E CB -0.275 29.387 29.700 -0.062 0.000 0.740 61 E HN 0.542 nan 8.360 nan 0.000 0.454 62 N N 0.764 119.448 118.700 -0.027 0.000 2.521 62 N HA -0.071 4.671 4.740 0.003 0.000 0.188 62 N C 0.280 175.781 175.510 -0.014 0.000 1.146 62 N CA 0.582 53.621 53.050 -0.019 0.000 0.893 62 N CB 0.172 38.647 38.487 -0.020 0.000 0.975 62 N HN 0.200 nan 8.380 nan 0.000 0.451 63 D N 0.108 120.498 120.400 -0.016 0.000 2.350 63 D HA 0.151 4.793 4.640 0.003 0.000 0.213 63 D C 0.487 176.784 176.300 -0.005 0.000 1.031 63 D CA 0.320 54.311 54.000 -0.015 0.000 0.861 63 D CB 0.994 41.779 40.800 -0.024 0.000 0.926 63 D HN 0.220 nan 8.370 nan 0.000 0.520 64 L N 0.176 121.403 121.223 0.007 0.000 2.303 64 L HA 0.604 4.946 4.340 0.003 0.000 0.256 64 L C -0.608 176.293 176.870 0.051 0.000 1.034 64 L CA -1.165 53.695 54.840 0.033 0.000 0.832 64 L CB 2.263 44.340 42.059 0.029 0.000 1.403 64 L HN -0.228 nan 8.230 nan 0.000 0.419 65 L N -0.536 120.742 121.223 0.093 0.000 2.518 65 L HA 0.898 5.240 4.340 0.003 0.000 0.257 65 L C -1.040 175.895 176.870 0.109 0.000 0.980 65 L CA -1.011 53.879 54.840 0.084 0.000 0.837 65 L CB 2.075 44.180 42.059 0.077 0.000 1.410 65 L HN 0.405 nan 8.230 nan 0.000 0.410 66 V N -0.264 119.695 119.914 0.076 0.000 2.483 66 V HA 0.691 4.812 4.120 0.003 0.000 0.295 66 V C -0.388 175.734 176.094 0.047 0.000 1.035 66 V CA -0.577 61.774 62.300 0.085 0.000 0.896 66 V CB 1.541 33.421 31.823 0.095 0.000 0.986 66 V HN 0.918 nan 8.190 nan 0.000 0.447 67 R N 5.056 125.572 120.500 0.026 0.000 2.288 67 R HA 0.715 5.056 4.340 0.003 0.000 0.326 67 R C -0.997 175.326 176.300 0.038 0.000 0.959 67 R CA -0.468 55.616 56.100 -0.027 0.000 0.834 67 R CB 1.708 31.902 30.300 -0.175 0.000 1.157 67 R HN 0.777 nan 8.270 nan 0.000 0.470 68 I N 0.778 121.388 120.570 0.066 0.000 2.493 68 I HA 0.445 4.617 4.170 0.003 0.000 0.298 68 I C 1.025 177.203 176.117 0.102 0.000 0.998 68 I CA -0.514 60.856 61.300 0.116 0.000 1.137 68 I CB 1.997 40.081 38.000 0.141 0.000 1.310 68 I HN 0.893 nan 8.210 nan 0.000 0.445 69 G N 3.543 112.423 108.800 0.134 0.000 2.141 69 G HA2 -0.200 3.761 3.960 0.003 0.000 0.231 69 G HA3 -0.200 3.761 3.960 0.003 0.000 0.231 69 G C 0.074 175.021 174.900 0.079 0.000 0.984 69 G CA -0.471 44.703 45.100 0.124 0.000 0.660 69 G HN 0.595 nan 8.290 nan 0.000 0.525 70 K N -1.179 119.302 120.400 0.136 0.000 2.126 70 K HA 0.607 4.929 4.320 0.003 0.000 0.257 70 K C 0.739 177.566 176.600 0.378 0.000 1.007 70 K CA -0.239 56.133 56.287 0.142 0.000 0.928 70 K CB 1.117 33.595 32.500 -0.037 0.000 1.013 70 K HN 0.299 nan 8.250 nan 0.000 0.473 71 H N -0.691 118.489 119.070 0.183 0.000 2.006 71 H HA 0.122 4.680 4.556 0.004 0.000 0.189 71 H C -0.018 175.500 175.328 0.316 0.000 0.887 71 H CA 0.200 56.393 56.048 0.243 0.000 0.958 71 H CB 0.413 30.215 29.762 0.067 0.000 1.163 71 H HN 0.451 nan 8.280 nan 0.000 0.364 72 S N 0.779 116.508 115.700 0.049 0.000 2.565 72 S HA 0.155 4.626 4.470 0.003 0.000 0.276 72 S C 1.436 175.932 174.600 -0.173 0.000 1.326 72 S CA -0.263 57.904 58.200 -0.056 0.000 1.045 72 S CB 0.929 64.092 63.200 -0.061 0.000 0.918 72 S HN 0.536 nan 8.310 nan 0.000 0.505 73 R N 1.986 122.383 120.500 -0.171 0.000 2.057 73 R HA -0.069 4.272 4.340 0.003 0.000 0.229 73 R C 2.069 178.189 176.300 -0.300 0.000 1.136 73 R CA 2.221 58.075 56.100 -0.410 0.000 0.952 73 R CB -0.847 29.404 30.300 -0.082 0.000 0.848 73 R HN 0.846 nan 8.270 nan 0.000 0.430 74 T N -1.871 112.602 114.554 -0.136 0.000 3.031 74 T HA 0.166 4.517 4.350 0.003 0.000 0.254 74 T C 0.768 175.424 174.700 -0.073 0.000 1.060 74 T CA -0.244 61.811 62.100 -0.075 0.000 1.135 74 T CB -0.043 68.814 68.868 -0.018 0.000 0.896 74 T HN -0.013 nan 8.240 nan 0.000 0.472 75 R N 1.910 122.363 120.500 -0.078 0.000 2.484 75 R HA 0.329 4.671 4.340 0.003 0.000 0.293 75 R C 0.014 176.265 176.300 -0.082 0.000 1.023 75 R CA -0.434 55.630 56.100 -0.059 0.000 1.037 75 R CB -0.474 29.786 30.300 -0.066 0.000 0.951 75 R HN 0.523 nan 8.270 nan 0.000 0.418 76 Y N 2.718 122.945 120.300 -0.121 0.000 2.557 76 Y HA 0.399 4.950 4.550 0.002 0.000 0.436 76 Y C -0.063 175.770 175.900 -0.111 0.000 1.403 76 Y CA -0.497 57.518 58.100 -0.141 0.000 1.960 76 Y CB 0.582 38.970 38.460 -0.121 0.000 1.785 76 Y HN 0.523 nan 8.280 nan 0.000 0.640 77 R N 0.980 121.044 120.500 -0.727 0.000 2.560 77 R HA 0.207 4.548 4.340 0.003 0.000 0.267 77 R C -0.823 175.343 176.300 -0.224 0.000 1.150 77 R CA 0.216 56.075 56.100 -0.403 0.000 0.997 77 R CB 0.297 30.529 30.300 -0.115 0.000 1.250 77 R HN 0.995 nan 8.270 nan 0.000 0.433 78 N N 2.180 120.799 118.700 -0.135 0.000 2.936 78 N HA -0.244 4.498 4.740 0.003 0.000 0.236 78 N C 0.439 175.894 175.510 -0.092 0.000 0.930 78 N CA 1.408 54.414 53.050 -0.073 0.000 0.966 78 N CB -0.648 37.809 38.487 -0.051 0.000 1.090 78 N HN 0.517 nan 8.380 nan 0.000 0.592 79 I N 0.429 120.892 120.570 -0.177 0.000 3.518 79 I HA 0.014 4.186 4.170 0.003 0.000 0.260 79 I C 1.022 177.058 176.117 -0.134 0.000 1.148 79 I CA -0.002 61.172 61.300 -0.209 0.000 1.440 79 I CB 0.109 37.873 38.000 -0.394 0.000 1.485 79 I HN 0.151 nan 8.210 nan 0.000 0.456 80 E N 2.848 122.939 120.200 -0.182 0.000 2.349 80 E HA 0.305 4.657 4.350 0.003 0.000 0.262 80 E C -0.702 175.884 176.600 -0.024 0.000 1.088 80 E CA -0.543 55.798 56.400 -0.098 0.000 0.899 80 E CB 1.077 30.686 29.700 -0.152 0.000 1.044 80 E HN -0.070 nan 8.360 nan 0.000 0.420 81 K N 2.207 122.622 120.400 0.025 0.000 2.324 81 K HA 0.473 4.795 4.320 0.003 0.000 0.253 81 K C -0.738 175.890 176.600 0.045 0.000 0.932 81 K CA -0.702 55.615 56.287 0.051 0.000 0.799 81 K CB 1.838 34.377 32.500 0.065 0.000 1.154 81 K HN 0.583 nan 8.250 nan 0.000 0.425 82 I N 1.430 122.026 120.570 0.044 0.000 2.441 82 I HA 0.289 4.461 4.170 0.003 0.000 0.295 82 I C -0.122 176.008 176.117 0.022 0.000 0.994 82 I CA -0.427 60.887 61.300 0.024 0.000 1.144 82 I CB 1.943 39.949 38.000 0.010 0.000 1.314 82 I HN 0.364 nan 8.210 nan 0.000 0.445 83 S N 6.164 121.877 115.700 0.023 0.000 2.568 83 S HA 0.643 5.115 4.470 0.003 0.000 0.293 83 S C -0.581 174.026 174.600 0.011 0.000 1.089 83 S CA -0.843 57.366 58.200 0.015 0.000 0.945 83 S CB 2.112 65.323 63.200 0.019 0.000 1.077 83 S HN 0.363 nan 8.310 nan 0.000 0.485 84 M N 2.142 121.740 119.600 -0.004 0.000 2.478 84 M HA 0.495 4.977 4.480 0.003 0.000 0.327 84 M C -0.710 175.575 176.300 -0.024 0.000 1.187 84 M CA -0.555 54.740 55.300 -0.009 0.000 1.022 84 M CB 0.655 33.246 32.600 -0.015 0.000 1.629 84 M HN 0.528 nan 8.290 nan 0.000 0.461 85 L N 1.174 122.381 121.223 -0.027 0.000 2.326 85 L HA 0.258 4.600 4.340 0.003 0.000 0.278 85 L C 1.347 178.176 176.870 -0.068 0.000 1.092 85 L CA -0.089 54.721 54.840 -0.049 0.000 0.810 85 L CB 0.837 42.873 42.059 -0.039 0.000 1.153 85 L HN 0.806 nan 8.230 nan 0.000 0.439 86 E N 1.599 121.740 120.200 -0.098 0.000 2.162 86 E HA 0.083 4.435 4.350 0.003 0.000 0.193 86 E C 0.082 176.609 176.600 -0.122 0.000 0.953 86 E CA 0.483 56.825 56.400 -0.097 0.000 0.849 86 E CB 0.775 30.412 29.700 -0.105 0.000 0.810 86 E HN 0.320 nan 8.360 nan 0.000 0.470 87 K N 0.536 120.832 120.400 -0.174 0.000 2.542 87 K HA 0.411 4.732 4.320 0.003 0.000 0.259 87 K C -1.610 174.768 176.600 -0.370 0.000 0.932 87 K CA -0.572 55.529 56.287 -0.310 0.000 0.820 87 K CB 1.748 34.023 32.500 -0.374 0.000 1.345 87 K HN 0.044 nan 8.250 nan 0.000 0.432 88 I N 3.276 123.574 120.570 -0.455 0.000 2.433 88 I HA 0.374 4.545 4.170 0.003 0.000 0.292 88 I C -1.075 174.774 176.117 -0.447 0.000 1.001 88 I CA -0.939 60.194 61.300 -0.278 0.000 1.119 88 I CB 1.344 39.272 38.000 -0.120 0.000 1.289 88 I HN 0.452 nan 8.210 nan 0.000 0.438 89 Y N 6.310 126.681 120.300 0.120 0.000 2.338 89 Y HA 0.548 5.100 4.550 0.003 0.000 0.333 89 Y C -0.168 175.930 175.900 0.330 0.000 0.968 89 Y CA -0.615 57.585 58.100 0.166 0.000 1.123 89 Y CB 1.587 40.112 38.460 0.107 0.000 1.165 89 Y HN 0.294 nan 8.280 nan 0.000 0.452 90 I N 3.366 124.163 120.570 0.378 0.000 2.412 90 I HA 0.176 4.348 4.170 0.003 0.000 0.296 90 I C 0.161 176.386 176.117 0.181 0.000 0.987 90 I CA -0.979 60.463 61.300 0.237 0.000 1.180 90 I CB 1.025 39.102 38.000 0.129 0.000 1.340 90 I HN 0.627 nan 8.210 nan 0.000 0.455 91 H N 8.766 127.630 119.070 -0.343 0.000 3.125 91 H HA 0.006 4.564 4.556 0.003 0.000 0.310 91 H C -1.589 173.639 175.328 -0.167 0.000 0.980 91 H CA -0.839 54.759 56.048 -0.749 0.000 1.422 91 H CB 1.202 30.376 29.762 -0.980 0.000 1.432 91 H HN 0.378 nan 8.280 nan 0.000 0.577 92 P HA -0.124 nan 4.420 nan 0.000 0.221 92 P C 0.436 177.850 177.300 0.191 0.000 1.145 92 P CA 1.264 64.426 63.100 0.104 0.000 0.795 92 P CB 0.267 31.998 31.700 0.052 0.000 0.775 93 R N -1.464 119.255 120.500 0.366 0.000 2.552 93 R HA 0.124 4.465 4.340 0.003 0.000 0.314 93 R C 0.257 176.600 176.300 0.071 0.000 1.041 93 R CA -0.694 55.511 56.100 0.175 0.000 1.076 93 R CB -0.413 29.970 30.300 0.139 0.000 1.290 93 R HN 0.142 nan 8.270 nan 0.000 0.563 94 Y N 2.282 122.593 120.300 0.019 0.000 2.650 94 Y HA -0.018 4.534 4.550 0.002 0.000 0.331 94 Y C -0.033 175.860 175.900 -0.011 0.000 1.165 94 Y CA -0.759 57.330 58.100 -0.019 0.000 1.473 94 Y CB 0.106 38.612 38.460 0.077 0.000 1.224 94 Y HN -0.099 nan 8.280 nan 0.000 0.533 95 N N 8.596 127.108 118.700 -0.314 0.000 2.949 95 N HA 0.040 4.782 4.740 0.003 0.000 0.243 95 N C -0.365 174.790 175.510 -0.591 0.000 1.113 95 N CA -0.622 52.131 53.050 -0.494 0.000 0.980 95 N CB -0.255 38.053 38.487 -0.299 0.000 1.256 95 N HN 0.790 nan 8.380 nan 0.000 0.508 96 W N 3.411 124.209 121.300 -0.837 0.000 2.423 96 W HA 0.195 4.857 4.660 0.003 0.000 0.447 96 W C 0.878 177.210 176.519 -0.312 0.000 0.711 96 W CA -0.614 56.383 57.345 -0.581 0.000 2.283 96 W CB -0.679 28.445 29.460 -0.561 0.000 0.914 96 W HN 0.496 nan 8.180 nan 0.000 0.641 97 E N 3.215 123.215 120.200 -0.334 0.000 2.239 97 E HA -0.367 3.984 4.350 0.003 0.000 0.240 97 E C 1.086 177.500 176.600 -0.310 0.000 1.079 97 E CA 3.152 59.386 56.400 -0.276 0.000 0.991 97 E CB -0.255 29.292 29.700 -0.254 0.000 0.863 97 E HN 0.464 nan 8.360 nan 0.000 0.491 98 N N -0.816 117.693 118.700 -0.318 0.000 2.194 98 N HA 0.079 4.821 4.740 0.003 0.000 0.231 98 N C 0.238 175.525 175.510 -0.372 0.000 1.247 98 N CA 0.191 52.987 53.050 -0.423 0.000 0.884 98 N CB 0.142 38.442 38.487 -0.312 0.000 1.146 98 N HN 0.365 nan 8.380 nan 0.000 0.516 99 L N -0.095 121.002 121.223 -0.210 0.000 3.865 99 L HA -0.226 4.115 4.340 0.003 0.000 0.408 99 L C -0.603 176.345 176.870 0.129 0.000 1.209 99 L CA 0.554 55.416 54.840 0.036 0.000 0.940 99 L CB -1.741 40.368 42.059 0.083 0.000 1.971 99 L HN 0.254 nan 8.230 nan 0.000 0.899 100 D N 1.407 121.816 120.400 0.015 0.000 2.455 100 D HA 0.213 4.855 4.640 0.003 0.000 0.241 100 D C 0.920 177.246 176.300 0.044 0.000 1.138 100 D CA 0.418 54.431 54.000 0.023 0.000 0.877 100 D CB 0.448 41.215 40.800 -0.055 0.000 1.187 100 D HN 0.216 nan 8.370 nan 0.000 0.451 101 R N 1.716 122.213 120.500 -0.004 0.000 3.332 101 R HA -0.206 4.136 4.340 0.003 0.000 0.263 101 R C -0.791 175.509 176.300 -0.001 0.000 1.053 101 R CA 0.471 56.487 56.100 -0.141 0.000 0.705 101 R CB -1.671 28.326 30.300 -0.506 0.000 1.166 101 R HN 0.441 nan 8.270 nan 0.000 0.427 102 D N 1.437 121.904 120.400 0.112 0.000 2.498 102 D HA 0.327 4.968 4.640 0.003 0.000 0.229 102 D C -0.200 176.092 176.300 -0.014 0.000 1.188 102 D CA 0.180 54.232 54.000 0.087 0.000 1.028 102 D CB 0.148 41.104 40.800 0.260 0.000 1.087 102 D HN 0.397 nan 8.370 nan 0.000 0.510 103 I N 1.117 121.614 120.570 -0.122 0.000 2.775 103 I HA 0.658 4.830 4.170 0.003 0.000 0.295 103 I C -1.887 174.226 176.117 -0.006 0.000 1.287 103 I CA -0.590 60.701 61.300 -0.015 0.000 1.029 103 I CB 1.749 39.791 38.000 0.071 0.000 1.282 103 I HN 0.277 nan 8.210 nan 0.000 0.426 104 A N 7.239 130.162 122.820 0.173 0.000 2.549 104 A HA 0.791 5.113 4.320 0.003 0.000 0.297 104 A C -2.068 175.753 177.584 0.395 0.000 1.061 104 A CA -0.506 51.714 52.037 0.305 0.000 0.690 104 A CB 1.659 20.731 19.000 0.119 0.000 1.287 104 A HN 0.634 nan 8.150 nan 0.000 0.402 105 L N 1.638 123.161 121.223 0.499 0.000 2.334 105 L HA 0.707 5.049 4.340 0.003 0.000 0.273 105 L C -0.394 176.760 176.870 0.473 0.000 1.013 105 L CA -0.350 54.764 54.840 0.458 0.000 0.816 105 L CB 1.930 44.203 42.059 0.358 0.000 1.278 105 L HN 0.748 nan 8.230 nan 0.000 0.431 106 M N 3.321 123.178 119.600 0.429 0.000 2.263 106 M HA 0.380 4.862 4.480 0.003 0.000 0.295 106 M C -0.829 175.521 176.300 0.084 0.000 1.028 106 M CA -0.525 54.910 55.300 0.225 0.000 0.921 106 M CB 2.387 35.066 32.600 0.131 0.000 1.601 106 M HN 0.366 nan 8.290 nan 0.000 0.440 107 K N 4.051 124.346 120.400 -0.176 0.000 2.227 107 K HA 0.552 4.873 4.320 0.003 0.000 0.280 107 K C -1.085 175.319 176.600 -0.327 0.000 1.041 107 K CA -0.422 55.492 56.287 -0.623 0.000 0.905 107 K CB 0.890 32.956 32.500 -0.723 0.000 1.068 107 K HN 0.728 nan 8.250 nan 0.000 0.470 108 L N 4.935 125.975 121.223 -0.305 0.000 2.397 108 L HA 0.130 4.471 4.340 0.003 0.000 0.271 108 L C 1.526 178.305 176.870 -0.152 0.000 1.148 108 L CA -0.203 54.543 54.840 -0.156 0.000 0.825 108 L CB 0.840 42.842 42.059 -0.094 0.000 1.117 108 L HN 0.739 nan 8.230 nan 0.000 0.456 109 K N 1.410 121.753 120.400 -0.095 0.000 2.097 109 K HA -0.067 4.255 4.320 0.003 0.000 0.206 109 K C 0.174 176.732 176.600 -0.069 0.000 1.049 109 K CA 1.467 57.708 56.287 -0.077 0.000 0.933 109 K CB 0.132 32.601 32.500 -0.051 0.000 0.717 109 K HN 0.473 nan 8.250 nan 0.000 0.442 110 K N 0.201 120.565 120.400 -0.060 0.000 2.426 110 K HA 0.312 4.634 4.320 0.003 0.000 0.251 110 K C -2.788 173.779 176.600 -0.055 0.000 0.941 110 K CA -2.220 54.036 56.287 -0.052 0.000 0.808 110 K CB 2.193 34.671 32.500 -0.036 0.000 1.265 110 K HN -0.264 nan 8.250 nan 0.000 0.432 111 P HA -0.023 nan 4.420 nan 0.000 0.268 111 P C -0.938 176.323 177.300 -0.066 0.000 1.205 111 P CA -0.407 62.652 63.100 -0.069 0.000 0.771 111 P CB 0.668 32.316 31.700 -0.087 0.000 0.858 112 V N 2.890 122.774 119.914 -0.050 0.000 2.567 112 V HA 0.603 4.725 4.120 0.003 0.000 0.289 112 V C -0.165 175.851 176.094 -0.130 0.000 1.049 112 V CA -0.651 61.640 62.300 -0.015 0.000 0.969 112 V CB 0.879 32.761 31.823 0.099 0.000 0.995 112 V HN 0.664 nan 8.190 nan 0.000 0.471 113 A N 6.563 129.338 122.820 -0.075 0.000 2.328 113 A HA 0.670 4.992 4.320 0.003 0.000 0.284 113 A C -0.396 177.221 177.584 0.055 0.000 1.160 113 A CA -0.375 51.586 52.037 -0.127 0.000 0.818 113 A CB 0.008 18.982 19.000 -0.043 0.000 1.087 113 A HN 0.688 nan 8.150 nan 0.000 0.504 114 F N 1.504 121.492 119.950 0.063 0.000 2.440 114 F HA 0.529 5.057 4.527 0.002 0.000 0.323 114 F C 1.362 177.212 175.800 0.083 0.000 1.192 114 F CA 0.075 58.128 58.000 0.089 0.000 1.252 114 F CB 0.768 39.833 39.000 0.108 0.000 1.214 114 F HN 0.808 nan 8.300 nan 0.000 0.578 115 S N -1.019 114.861 115.700 0.300 0.000 2.755 115 S HA 0.280 4.752 4.470 0.003 0.000 0.286 115 S C -0.002 174.586 174.600 -0.020 0.000 1.207 115 S CA -0.711 57.565 58.200 0.127 0.000 0.892 115 S CB 0.979 64.266 63.200 0.144 0.000 1.240 115 S HN 0.319 nan 8.310 nan 0.000 0.525 116 D N 0.064 120.303 120.400 -0.268 0.000 2.264 116 D HA 0.071 4.713 4.640 0.003 0.000 0.208 116 D C 0.796 176.743 176.300 -0.588 0.000 0.966 116 D CA 1.496 55.169 54.000 -0.546 0.000 0.864 116 D CB -0.281 39.975 40.800 -0.906 0.000 0.933 116 D HN 0.593 nan 8.370 nan 0.000 0.499 117 Y N -0.693 119.602 120.300 -0.008 0.000 2.444 117 Y HA 0.367 4.919 4.550 0.003 0.000 0.249 117 Y C 0.680 176.579 175.900 -0.001 0.000 1.134 117 Y CA -0.249 57.836 58.100 -0.026 0.000 1.261 117 Y CB 0.746 39.195 38.460 -0.017 0.000 1.143 117 Y HN -0.200 nan 8.280 nan 0.000 0.523 118 I N 0.540 121.205 120.570 0.159 0.000 2.439 118 I HA 0.379 4.550 4.170 0.003 0.000 0.285 118 I C -1.276 174.919 176.117 0.130 0.000 1.021 118 I CA -0.557 60.847 61.300 0.174 0.000 1.091 118 I CB 1.645 39.803 38.000 0.264 0.000 1.242 118 I HN 0.058 nan 8.210 nan 0.000 0.439 119 H N 7.115 126.114 119.070 -0.118 0.000 3.123 119 H HA 0.346 4.904 4.556 0.002 0.000 0.346 119 H C -2.931 172.338 175.328 -0.099 0.000 1.138 119 H CA -0.817 55.034 56.048 -0.329 0.000 1.273 119 H CB 2.998 32.661 29.762 -0.165 0.000 1.926 119 H HN 0.230 nan 8.280 nan 0.000 0.524 120 P HA 0.104 nan 4.420 nan 0.000 0.274 120 P C -0.593 176.729 177.300 0.036 0.000 1.231 120 P CA -0.260 62.760 63.100 -0.132 0.000 0.790 120 P CB 1.843 33.395 31.700 -0.246 0.000 0.951 121 V N 2.808 122.680 119.914 -0.071 0.000 2.837 121 V HA 0.266 4.387 4.120 0.003 0.000 0.310 121 V C -0.020 175.894 176.094 -0.300 0.000 1.059 121 V CA -0.470 61.529 62.300 -0.502 0.000 1.004 121 V CB 1.363 32.529 31.823 -1.095 0.000 1.045 121 V HN 0.709 nan 8.190 nan 0.000 0.465 122 c N 5.096 123.468 118.600 -0.380 0.000 2.459 122 c HA 0.497 5.069 4.570 0.003 0.000 0.374 122 c C 0.186 174.242 174.090 -0.056 0.000 1.241 122 c CA -0.850 55.314 56.329 -0.275 0.000 2.352 122 c CB 0.132 42.243 42.510 -0.667 0.000 2.490 122 c HN 0.721 nan 8.230 nan 0.000 0.583 123 L N 4.323 125.607 121.223 0.102 0.000 2.307 123 L HA 0.410 4.752 4.340 0.003 0.000 0.282 123 L C -1.784 175.299 176.870 0.355 0.000 1.051 123 L CA -1.309 53.653 54.840 0.203 0.000 0.804 123 L CB 1.414 43.561 42.059 0.147 0.000 1.197 123 L HN 0.477 nan 8.230 nan 0.000 0.431 124 P HA 0.116 nan 4.420 nan 0.000 0.274 124 P C -1.581 175.796 177.300 0.128 0.000 1.231 124 P CA -0.397 62.778 63.100 0.126 0.000 0.790 124 P CB 0.948 32.660 31.700 0.020 0.000 0.951 125 D N -0.205 120.123 120.400 -0.119 0.000 2.384 125 D HA 0.332 4.974 4.640 0.003 0.000 0.250 125 D C 1.334 177.258 176.300 -0.627 0.000 1.029 125 D CA -0.911 53.021 54.000 -0.113 0.000 0.990 125 D CB 0.841 41.604 40.800 -0.061 0.000 1.175 125 D HN 0.074 nan 8.370 nan 0.000 0.532 126 R N 0.346 120.455 120.500 -0.651 0.000 2.112 126 R HA -0.245 4.096 4.340 0.003 0.000 0.242 126 R C 1.776 177.744 176.300 -0.553 0.000 1.137 126 R CA 2.260 57.849 56.100 -0.852 0.000 0.944 126 R CB -0.475 29.706 30.300 -0.197 0.000 0.857 126 R HN 0.661 nan 8.270 nan 0.000 0.435 127 E N -0.256 119.744 120.200 -0.334 0.000 2.106 127 E HA -0.062 4.289 4.350 0.003 0.000 0.192 127 E C 0.194 176.621 176.600 -0.288 0.000 0.984 127 E CA 0.955 57.205 56.400 -0.251 0.000 0.806 127 E CB -0.872 28.730 29.700 -0.162 0.000 0.750 127 E HN 0.198 nan 8.360 nan 0.000 0.458 128 T N 2.628 116.960 114.554 -0.370 0.000 2.784 128 T HA 0.293 4.644 4.350 0.003 0.000 0.291 128 T C 1.092 175.568 174.700 -0.373 0.000 0.942 128 T CA 0.328 62.174 62.100 -0.424 0.000 1.161 128 T CB 0.323 68.768 68.868 -0.704 0.000 0.885 128 T HN 0.276 nan 8.240 nan 0.000 0.534 129 L N 1.441 122.623 121.223 -0.069 0.000 2.143 129 L HA -0.143 4.198 4.340 0.003 0.000 0.481 129 L C 0.674 177.503 176.870 -0.067 0.000 0.721 129 L CA 0.421 55.286 54.840 0.043 0.000 3.051 129 L CB -0.960 41.081 42.059 -0.030 0.000 0.790 129 L HN 0.515 nan 8.230 nan 0.000 0.723 130 L N 2.868 123.962 121.223 -0.217 0.000 2.384 130 L HA 0.162 4.503 4.340 0.003 0.000 0.258 130 L C 0.257 176.903 176.870 -0.373 0.000 1.266 130 L CA 0.651 55.294 54.840 -0.330 0.000 1.162 130 L CB 0.012 41.843 42.059 -0.380 0.000 1.375 130 L HN 0.209 nan 8.230 nan 0.000 0.420 131 Q N 1.482 120.980 119.800 -0.503 0.000 2.397 131 Q HA 0.547 4.888 4.340 0.003 0.000 0.275 131 Q C -0.357 175.367 176.000 -0.460 0.000 1.090 131 Q CA -0.916 54.521 55.803 -0.609 0.000 0.809 131 Q CB 2.650 30.746 28.738 -1.070 0.000 1.362 131 Q HN 0.508 nan 8.270 nan 0.000 0.431 132 A N 0.611 123.251 122.820 -0.300 0.000 2.546 132 A HA 0.404 4.725 4.320 0.003 0.000 0.243 132 A C 1.207 178.731 177.584 -0.101 0.000 1.063 132 A CA 1.311 53.244 52.037 -0.174 0.000 0.757 132 A CB -0.658 18.260 19.000 -0.136 0.000 0.991 132 A HN 1.073 nan 8.150 nan 0.000 0.503 133 G N 0.809 109.600 108.800 -0.015 0.000 2.284 133 G HA2 -0.227 3.735 3.960 0.003 0.000 0.230 133 G HA3 -0.227 3.735 3.960 0.003 0.000 0.230 133 G C 0.117 175.149 174.900 0.220 0.000 1.021 133 G CA 0.317 45.471 45.100 0.089 0.000 0.619 133 G HN 0.785 nan 8.290 nan 0.000 0.510 134 Y N 2.203 122.469 120.300 -0.057 0.000 2.425 134 Y HA 0.534 5.085 4.550 0.002 0.000 0.331 134 Y C 1.178 177.059 175.900 -0.033 0.000 1.157 134 Y CA -0.689 57.379 58.100 -0.053 0.000 1.372 134 Y CB 0.627 39.042 38.460 -0.074 0.000 1.253 134 Y HN 0.137 nan 8.280 nan 0.000 0.536 135 K N 1.886 122.336 120.400 0.084 0.000 2.130 135 K HA 0.630 4.952 4.320 0.003 0.000 0.268 135 K C 0.359 176.949 176.600 -0.017 0.000 0.983 135 K CA -0.539 55.769 56.287 0.036 0.000 0.893 135 K CB 1.415 33.918 32.500 0.005 0.000 1.066 135 K HN 0.856 nan 8.250 nan 0.000 0.450 136 G N 1.180 109.918 108.800 -0.103 0.000 2.932 136 G HA2 0.543 4.504 3.960 0.003 0.000 0.283 136 G HA3 0.543 4.504 3.960 0.003 0.000 0.283 136 G C -1.301 173.261 174.900 -0.564 0.000 1.336 136 G CA -0.623 44.126 45.100 -0.585 0.000 1.056 136 G HN 0.526 nan 8.290 nan 0.000 0.522 137 R N -0.781 119.321 120.500 -0.663 0.000 2.628 137 R HA 0.624 4.965 4.340 0.003 0.000 0.288 137 R C -1.676 174.446 176.300 -0.297 0.000 0.980 137 R CA -0.446 55.468 56.100 -0.310 0.000 0.891 137 R CB 2.203 32.450 30.300 -0.090 0.000 1.188 137 R HN 0.347 nan 8.270 nan 0.000 0.450 138 V N 2.810 122.659 119.914 -0.108 0.000 2.604 138 V HA 0.559 4.681 4.120 0.003 0.000 0.305 138 V C -0.316 175.774 176.094 -0.008 0.000 1.043 138 V CA -0.668 61.648 62.300 0.026 0.000 0.888 138 V CB 1.977 33.907 31.823 0.178 0.000 0.995 138 V HN 1.001 nan 8.190 nan 0.000 0.429 139 T N 0.265 114.808 114.554 -0.018 0.000 2.906 139 T HA 0.961 5.313 4.350 0.003 0.000 0.295 139 T C -0.213 174.385 174.700 -0.169 0.000 1.061 139 T CA -0.354 61.668 62.100 -0.129 0.000 1.000 139 T CB 2.126 70.875 68.868 -0.199 0.000 1.103 139 T HN 1.490 nan 8.240 nan 0.000 0.486 140 G N -0.143 108.469 108.800 -0.314 0.000 2.338 140 G HA2 0.401 4.363 3.960 0.003 0.000 0.295 140 G HA3 0.401 4.363 3.960 0.003 0.000 0.295 140 G C -1.198 173.506 174.900 -0.327 0.000 1.461 140 G CA -0.871 44.041 45.100 -0.313 0.000 0.817 140 G HN 0.676 nan 8.290 nan 0.000 0.556 141 W N 1.196 122.525 121.300 0.048 0.000 3.102 141 W HA 0.381 5.042 4.660 0.002 0.000 0.401 141 W C 1.086 177.631 176.519 0.044 0.000 1.070 141 W CA -0.178 57.187 57.345 0.033 0.000 1.921 141 W CB 0.763 30.245 29.460 0.036 0.000 1.118 141 W HN 0.810 nan 8.180 nan 0.000 0.647 142 G N 1.259 110.183 108.800 0.206 0.000 2.611 142 G HA2 0.021 3.982 3.960 0.003 0.000 0.273 142 G HA3 0.021 3.982 3.960 0.003 0.000 0.273 142 G C 0.032 175.002 174.900 0.117 0.000 1.305 142 G CA -0.609 44.584 45.100 0.156 0.000 1.010 142 G HN 0.098 nan 8.290 nan 0.000 0.509 143 N N -0.923 117.834 118.700 0.094 0.000 2.407 143 N HA 0.035 4.777 4.740 0.003 0.000 0.250 143 N C 1.140 176.688 175.510 0.063 0.000 1.236 143 N CA -0.240 52.853 53.050 0.073 0.000 0.879 143 N CB 1.032 39.556 38.487 0.062 0.000 1.088 143 N HN 0.304 nan 8.380 nan 0.000 0.450 144 L N 0.647 121.902 121.223 0.054 0.000 2.558 144 L HA 0.169 4.511 4.340 0.003 0.000 0.225 144 L C 0.308 177.202 176.870 0.040 0.000 1.128 144 L CA 0.636 55.503 54.840 0.045 0.000 0.868 144 L CB -0.056 42.028 42.059 0.040 0.000 1.006 144 L HN 0.483 nan 8.230 nan 0.000 0.454 145 K N -0.602 119.822 120.400 0.040 0.000 2.551 145 K HA 0.263 4.585 4.320 0.003 0.000 0.269 145 K C -0.626 175.996 176.600 0.035 0.000 0.949 145 K CA -0.590 55.718 56.287 0.034 0.000 0.849 145 K CB 1.890 34.408 32.500 0.029 0.000 1.411 145 K HN -0.124 nan 8.250 nan 0.000 0.432 151 Q N 1.215 121.044 119.800 0.048 0.000 2.306 151 Q HA 0.608 4.950 4.340 0.003 0.000 0.265 151 Q C -2.624 173.415 176.000 0.065 0.000 1.022 151 Q CA -1.585 54.257 55.803 0.066 0.000 0.853 151 Q CB 2.101 30.878 28.738 0.066 0.000 1.327 151 Q HN 0.243 nan 8.270 nan 0.000 0.449 152 P HA 0.198 nan 4.420 nan 0.000 0.281 152 P C 0.232 177.582 177.300 0.082 0.000 1.264 152 P CA -0.340 62.805 63.100 0.076 0.000 0.824 152 P CB 0.877 32.628 31.700 0.085 0.000 1.092 153 S N -0.525 115.205 115.700 0.051 0.000 2.439 153 S HA 0.133 4.604 4.470 0.003 0.000 0.224 153 S C 0.864 175.479 174.600 0.026 0.000 1.029 153 S CA 0.442 58.661 58.200 0.032 0.000 0.946 153 S CB -0.705 62.504 63.200 0.015 0.000 0.797 153 S HN 0.424 nan 8.310 nan 0.000 0.504 154 V N -1.448 118.467 119.914 0.002 0.000 3.126 154 V HA 0.718 4.839 4.120 0.003 0.000 0.314 154 V C -0.260 175.809 176.094 -0.042 0.000 1.138 154 V CA -1.644 60.586 62.300 -0.117 0.000 1.034 154 V CB 1.123 32.662 31.823 -0.473 0.000 1.075 154 V HN 0.256 nan 8.190 nan 0.000 0.442 155 L N 2.571 123.697 121.223 -0.161 0.000 2.578 155 L HA 0.253 4.594 4.340 0.003 0.000 0.279 155 L C 0.255 176.953 176.870 -0.286 0.000 1.227 155 L CA 1.183 55.715 54.840 -0.512 0.000 0.900 155 L CB -0.067 41.677 42.059 -0.525 0.000 1.144 155 L HN 0.835 nan 8.230 nan 0.000 0.496 156 Q N 3.649 123.278 119.800 -0.285 0.000 2.215 156 Q HA 0.620 4.962 4.340 0.003 0.000 0.256 156 Q C -1.085 174.827 176.000 -0.148 0.000 0.972 156 Q CA -0.553 55.164 55.803 -0.143 0.000 0.889 156 Q CB 2.270 30.962 28.738 -0.078 0.000 1.281 156 Q HN 0.560 nan 8.270 nan 0.000 0.456 157 V N 0.714 120.576 119.914 -0.086 0.000 2.841 157 V HA 0.738 4.860 4.120 0.003 0.000 0.310 157 V C -1.632 174.447 176.094 -0.026 0.000 1.090 157 V CA -0.661 61.592 62.300 -0.077 0.000 0.930 157 V CB 2.278 34.042 31.823 -0.099 0.000 1.014 157 V HN 0.510 nan 8.190 nan 0.000 0.425 158 V N 6.459 126.368 119.914 -0.008 0.000 2.777 158 V HA 0.650 4.771 4.120 0.003 0.000 0.306 158 V C -1.186 174.926 176.094 0.031 0.000 1.112 158 V CA -0.645 61.678 62.300 0.037 0.000 0.917 158 V CB 2.508 34.376 31.823 0.075 0.000 1.018 158 V HN 0.988 nan 8.190 nan 0.000 0.426 159 N N 6.442 125.176 118.700 0.056 0.000 2.426 159 N HA 0.678 5.420 4.740 0.003 0.000 0.275 159 N C -1.086 174.461 175.510 0.062 0.000 1.019 159 N CA -0.133 52.935 53.050 0.030 0.000 0.941 159 N CB 1.860 40.377 38.487 0.050 0.000 1.123 159 N HN 0.597 nan 8.380 nan 0.000 0.486 160 L N 2.745 123.960 121.223 -0.014 0.000 2.401 160 L HA 0.565 4.906 4.340 0.003 0.000 0.266 160 L C -2.373 174.437 176.870 -0.101 0.000 0.991 160 L CA -1.928 52.840 54.840 -0.120 0.000 0.818 160 L CB 3.091 45.156 42.059 0.011 0.000 1.321 160 L HN 0.262 nan 8.230 nan 0.000 0.413 161 P HA 0.273 nan 4.420 nan 0.000 0.284 161 P C -0.561 176.705 177.300 -0.055 0.000 1.253 161 P CA -0.304 62.724 63.100 -0.120 0.000 0.800 161 P CB 1.268 32.861 31.700 -0.177 0.000 0.961 162 I N 2.070 122.641 120.570 0.001 0.000 2.588 162 I HA 0.081 4.253 4.170 0.003 0.000 0.283 162 I C 0.631 176.677 176.117 -0.118 0.000 1.119 162 I CA -0.175 61.089 61.300 -0.060 0.000 1.419 162 I CB 0.659 38.584 38.000 -0.125 0.000 1.394 162 I HN 0.056 nan 8.210 nan 0.000 0.562 163 V N 5.391 125.199 119.914 -0.175 0.000 2.732 163 V HA 0.200 4.321 4.120 0.003 0.000 0.310 163 V C -0.106 175.859 176.094 -0.216 0.000 1.053 163 V CA -0.899 61.247 62.300 -0.256 0.000 0.957 163 V CB 1.734 33.243 31.823 -0.522 0.000 1.018 163 V HN 0.636 nan 8.190 nan 0.000 0.452 164 E N 1.793 121.880 120.200 -0.187 0.000 2.452 164 E HA 0.058 4.410 4.350 0.003 0.000 0.261 164 E C 1.099 177.627 176.600 -0.121 0.000 0.987 164 E CA 0.176 56.498 56.400 -0.131 0.000 0.926 164 E CB 0.293 29.934 29.700 -0.098 0.000 0.934 164 E HN 0.515 nan 8.360 nan 0.000 0.452 165 R N 4.424 124.885 120.500 -0.065 0.000 2.103 165 R HA -0.152 4.189 4.340 0.003 0.000 0.242 165 R C -0.882 175.417 176.300 -0.001 0.000 1.142 165 R CA 1.631 57.722 56.100 -0.016 0.000 0.960 165 R CB -0.790 29.522 30.300 0.020 0.000 0.858 165 R HN 0.449 nan 8.270 nan 0.000 0.439 166 P HA -0.116 nan 4.420 nan 0.000 0.216 166 P C 1.235 178.540 177.300 0.008 0.000 1.153 166 P CA 1.118 64.223 63.100 0.008 0.000 0.848 166 P CB 0.069 31.769 31.700 -0.001 0.000 0.787 167 V N -0.783 119.108 119.914 -0.039 0.000 2.407 167 V HA -0.271 3.850 4.120 0.003 0.000 0.248 167 V C 2.481 178.539 176.094 -0.059 0.000 1.055 167 V CA 1.854 64.119 62.300 -0.058 0.000 1.049 167 V CB -1.519 30.212 31.823 -0.152 0.000 0.662 167 V HN 0.215 nan 8.190 nan 0.000 0.455 168 c N -0.191 118.345 118.600 -0.107 0.000 2.436 168 c HA -0.146 4.425 4.570 0.003 0.000 0.277 168 c C 2.773 177.014 174.090 0.250 0.000 1.241 168 c CA 0.935 57.263 56.329 -0.002 0.000 1.721 168 c CB -0.920 41.568 42.510 -0.036 0.000 2.043 168 c HN 0.526 nan 8.230 nan 0.000 0.472 169 K N 0.713 121.223 120.400 0.183 0.000 2.032 169 K HA -0.164 4.157 4.320 0.003 0.000 0.209 169 K C 1.332 178.025 176.600 0.155 0.000 1.048 169 K CA 1.735 58.127 56.287 0.175 0.000 0.927 169 K CB -0.319 32.248 32.500 0.111 0.000 0.712 169 K HN 0.431 nan 8.250 nan 0.000 0.441 170 D N -0.092 120.383 120.400 0.126 0.000 2.392 170 D HA -0.069 4.572 4.640 0.003 0.000 0.228 170 D C 1.466 177.855 176.300 0.148 0.000 1.003 170 D CA 0.800 54.868 54.000 0.114 0.000 0.917 170 D CB 0.086 40.938 40.800 0.087 0.000 0.890 170 D HN 0.211 nan 8.370 nan 0.000 0.532 171 S N -1.923 113.905 115.700 0.215 0.000 2.535 171 S HA 0.106 4.578 4.470 0.003 0.000 0.214 171 S C 0.855 175.588 174.600 0.222 0.000 0.980 171 S CA -0.288 58.059 58.200 0.244 0.000 0.907 171 S CB 0.735 64.171 63.200 0.393 0.000 0.790 171 S HN 0.051 nan 8.310 nan 0.000 0.510 172 T N 0.192 114.873 114.554 0.211 0.000 2.864 172 T HA 0.495 4.847 4.350 0.003 0.000 0.299 172 T C -0.059 174.706 174.700 0.107 0.000 1.166 172 T CA -0.790 61.417 62.100 0.179 0.000 1.007 172 T CB 1.650 70.673 68.868 0.258 0.000 1.219 172 T HN 0.133 nan 8.240 nan 0.000 0.506 173 R N 1.107 121.644 120.500 0.063 0.000 2.254 173 R HA 0.283 4.624 4.340 0.003 0.000 0.195 173 R C 0.596 176.886 176.300 -0.017 0.000 0.957 173 R CA -0.032 56.080 56.100 0.019 0.000 1.024 173 R CB 0.124 30.425 30.300 0.001 0.000 0.952 173 R HN 0.451 nan 8.270 nan 0.000 0.484 174 I N 2.247 122.796 120.570 -0.034 0.000 2.648 174 I HA -0.006 4.165 4.170 0.003 0.000 0.284 174 I C 0.800 176.873 176.117 -0.073 0.000 1.153 174 I CA -0.006 61.215 61.300 -0.130 0.000 1.426 174 I CB 0.343 38.157 38.000 -0.312 0.000 1.381 174 I HN 0.045 nan 8.210 nan 0.000 0.571 175 R N 7.341 127.781 120.500 -0.099 0.000 2.343 175 R HA 0.267 4.609 4.340 0.003 0.000 0.326 175 R C -0.183 176.100 176.300 -0.028 0.000 1.055 175 R CA -0.302 55.768 56.100 -0.051 0.000 0.961 175 R CB 0.041 30.301 30.300 -0.068 0.000 0.978 175 R HN 0.669 nan 8.270 nan 0.000 0.443 176 I N 1.778 122.370 120.570 0.037 0.000 2.440 176 I HA 0.440 4.612 4.170 0.003 0.000 0.294 176 I C 0.091 176.262 176.117 0.091 0.000 0.995 176 I CA -0.531 60.827 61.300 0.095 0.000 1.306 176 I CB 1.881 39.995 38.000 0.189 0.000 1.407 176 I HN 0.588 nan 8.210 nan 0.000 0.501 177 T N 0.259 114.876 114.554 0.105 0.000 0.000 177 T HA 0.344 4.696 4.350 0.003 0.000 0.000 177 T C 0.544 175.305 174.700 0.101 0.000 0.000 177 T CA -0.561 61.583 62.100 0.074 0.000 0.000 177 T CB 1.422 70.314 68.868 0.039 0.000 0.000 177 T HN 0.632 nan 8.240 nan 0.000 0.000 178 D N 0.448 120.883 120.400 0.059 0.000 2.350 178 D HA -0.022 4.619 4.640 0.003 0.000 0.216 178 D C 1.011 177.341 176.300 0.049 0.000 0.968 178 D CA 0.581 54.609 54.000 0.046 0.000 0.894 178 D CB -0.113 40.680 40.800 -0.012 0.000 0.909 178 D HN 0.438 nan 8.370 nan 0.000 0.520 179 N N 0.009 118.754 118.700 0.074 0.000 2.370 179 N HA 0.072 4.814 4.740 0.003 0.000 0.198 179 N C 0.249 175.903 175.510 0.240 0.000 1.156 179 N CA 0.271 53.387 53.050 0.110 0.000 0.839 179 N CB 0.530 39.041 38.487 0.040 0.000 0.989 179 N HN 0.292 nan 8.380 nan 0.000 0.468 180 M N -0.098 119.672 119.600 0.283 0.000 2.593 180 M HA 0.486 4.967 4.480 0.003 0.000 0.290 180 M C -1.262 175.263 176.300 0.375 0.000 1.244 180 M CA -1.068 54.410 55.300 0.296 0.000 0.857 180 M CB 2.618 35.412 32.600 0.323 0.000 1.738 180 M HN -0.052 nan 8.290 nan 0.000 0.461 181 F N -0.193 119.840 119.950 0.138 0.000 2.631 181 F HA 0.866 5.395 4.527 0.003 0.000 0.308 181 F C -1.045 174.638 175.800 -0.194 0.000 1.097 181 F CA -1.463 56.522 58.000 -0.025 0.000 0.952 181 F CB 0.798 39.727 39.000 -0.119 0.000 1.307 181 F HN 0.847 nan 8.300 nan 0.000 0.450 182 c N 2.019 120.456 118.600 -0.271 0.000 2.562 182 c HA 1.027 5.599 4.570 0.003 0.000 0.332 182 c C -0.430 173.501 174.090 -0.264 0.000 1.201 182 c CA 0.002 55.940 56.329 -0.652 0.000 1.803 182 c CB 0.671 42.381 42.510 -1.332 0.000 2.328 182 c HN 1.558 nan 8.230 nan 0.000 0.500 183 A N 1.704 124.439 122.820 -0.141 0.000 2.486 183 A HA 0.725 5.047 4.320 0.003 0.000 0.300 183 A C -1.478 176.167 177.584 0.102 0.000 1.048 183 A CA -0.451 51.566 52.037 -0.033 0.000 0.696 183 A CB 0.629 19.581 19.000 -0.079 0.000 1.278 183 A HN 0.890 nan 8.150 nan 0.000 0.405 184 Y N 1.165 121.576 120.300 0.185 0.000 2.336 184 Y HA 0.253 4.805 4.550 0.002 0.000 0.331 184 Y C 1.496 177.510 175.900 0.191 0.000 1.211 184 Y CA 0.297 58.490 58.100 0.156 0.000 1.346 184 Y CB 1.094 39.607 38.460 0.087 0.000 1.271 184 Y HN 0.745 nan 8.280 nan 0.000 0.538 185 K N 1.384 121.996 120.400 0.354 0.000 2.400 185 K HA 0.025 4.347 4.320 0.003 0.000 0.194 185 K C -0.020 176.678 176.600 0.163 0.000 1.033 185 K CA 0.098 56.550 56.287 0.276 0.000 1.021 185 K CB 0.045 32.689 32.500 0.240 0.000 0.808 185 K HN 0.585 nan 8.250 nan 0.000 0.505 186 K N 1.182 121.386 120.400 -0.327 0.000 2.734 186 K HA -0.263 4.059 4.320 0.003 0.000 0.553 186 K C -0.178 176.201 176.600 -0.368 0.000 2.461 186 K CA 1.181 57.132 56.287 -0.561 0.000 1.892 186 K CB -0.134 31.587 32.500 -1.299 0.000 1.781 186 K HN 0.236 nan 8.250 nan 0.000 0.604 187 R N -0.522 119.878 120.500 -0.167 0.000 2.987 187 R HA 0.781 5.123 4.340 0.003 0.000 0.248 187 R C -0.225 176.206 176.300 0.218 0.000 1.264 187 R CA -0.686 55.463 56.100 0.083 0.000 1.026 187 R CB 2.075 32.395 30.300 0.034 0.000 1.286 187 R HN 0.871 nan 8.270 nan 0.000 0.483 188 G N 0.670 109.583 108.800 0.189 0.000 2.326 188 G HA2 0.286 4.247 3.960 0.003 0.000 0.478 188 G HA3 0.286 4.247 3.960 0.003 0.000 0.478 188 G C -2.029 172.964 174.900 0.154 0.000 1.551 188 G CA -0.564 44.642 45.100 0.178 0.000 0.946 188 G HN 0.610 nan 8.290 nan 0.000 0.671 189 D N -0.775 119.700 120.400 0.124 0.000 2.807 189 D HA 0.722 5.364 4.640 0.003 0.000 0.279 189 D C 0.191 176.557 176.300 0.110 0.000 1.247 189 D CA 0.678 54.749 54.000 0.118 0.000 0.749 189 D CB 1.243 42.088 40.800 0.075 0.000 1.264 189 D HN 1.306 nan 8.370 nan 0.000 0.421 190 A N 0.005 122.894 122.820 0.115 0.000 2.257 190 A HA 0.776 5.098 4.320 0.003 0.000 0.289 190 A C -0.036 177.590 177.584 0.070 0.000 1.095 190 A CA -0.138 51.959 52.037 0.101 0.000 0.836 190 A CB 0.824 19.891 19.000 0.112 0.000 1.111 190 A HN 0.703 nan 8.150 nan 0.000 0.497 191 c N -1.140 117.504 118.600 0.074 0.000 3.316 191 c HA 0.589 5.161 4.570 0.003 0.000 0.360 191 c C -0.564 173.576 174.090 0.083 0.000 1.560 191 c CA -0.509 55.861 56.329 0.068 0.000 1.229 191 c CB 0.697 43.245 42.510 0.064 0.000 1.823 191 c HN 1.012 nan 8.230 nan 0.000 0.440 192 E N 0.337 120.584 120.200 0.078 0.000 2.502 192 E HA 0.384 4.735 4.350 0.003 0.000 0.261 192 E C 0.987 177.650 176.600 0.105 0.000 0.974 192 E CA 2.211 58.664 56.400 0.088 0.000 0.936 192 E CB 0.129 29.871 29.700 0.070 0.000 0.926 192 E HN 1.295 nan 8.360 nan 0.000 0.459 193 G N 3.198 112.073 108.800 0.125 0.000 2.258 193 G HA2 -0.279 3.682 3.960 0.003 0.000 0.233 193 G HA3 -0.279 3.682 3.960 0.003 0.000 0.233 193 G C 0.799 175.806 174.900 0.178 0.000 1.006 193 G CA 0.257 45.446 45.100 0.148 0.000 0.620 193 G HN 0.580 nan 8.290 nan 0.000 0.511 194 D N 1.153 121.646 120.400 0.155 0.000 2.271 194 D HA 0.136 4.778 4.640 0.003 0.000 0.206 194 D C 1.937 178.336 176.300 0.165 0.000 0.967 194 D CA 1.009 55.099 54.000 0.150 0.000 0.867 194 D CB -0.026 40.845 40.800 0.120 0.000 0.960 194 D HN 0.704 nan 8.370 nan 0.000 0.509 195 S N -0.530 115.281 115.700 0.185 0.000 2.558 195 S HA 0.261 4.732 4.470 0.003 0.000 0.287 195 S C 1.523 176.216 174.600 0.156 0.000 1.321 195 S CA 0.370 58.708 58.200 0.230 0.000 1.048 195 S CB 1.240 64.719 63.200 0.466 0.000 0.844 195 S HN 0.408 nan 8.310 nan 0.000 0.512 196 G N 1.621 110.492 108.800 0.119 0.000 2.253 196 G HA2 -0.137 3.825 3.960 0.003 0.000 0.251 196 G HA3 -0.137 3.825 3.960 0.003 0.000 0.251 196 G C 0.588 175.575 174.900 0.145 0.000 0.998 196 G CA 0.182 45.322 45.100 0.067 0.000 0.621 196 G HN 1.491 nan 8.290 nan 0.000 0.524 197 G N 1.005 109.909 108.800 0.174 0.000 2.634 197 G HA2 0.557 4.519 3.960 0.003 0.000 0.255 197 G HA3 0.557 4.519 3.960 0.003 0.000 0.255 197 G C -1.960 173.078 174.900 0.230 0.000 1.205 197 G CA -0.099 45.115 45.100 0.191 0.000 0.884 197 G HN 0.402 nan 8.290 nan 0.000 0.549 198 P HA 0.299 nan 4.420 nan 0.000 0.288 198 P C -1.448 176.015 177.300 0.271 0.000 1.267 198 P CA -0.510 62.740 63.100 0.249 0.000 0.815 198 P CB 1.499 33.332 31.700 0.221 0.000 0.989 199 F N 4.997 125.035 119.950 0.145 0.000 2.375 199 F HA 0.404 4.933 4.527 0.002 0.000 0.361 199 F C -0.556 175.304 175.800 0.099 0.000 1.117 199 F CA -0.599 57.444 58.000 0.072 0.000 1.037 199 F CB 0.823 39.790 39.000 -0.056 0.000 1.192 199 F HN 0.176 nan 8.300 nan 0.000 0.452 200 V N 4.181 123.988 119.914 -0.179 0.000 2.919 200 V HA 0.714 4.836 4.120 0.003 0.000 0.316 200 V C -0.674 175.421 176.094 0.002 0.000 1.077 200 V CA -0.968 61.341 62.300 0.015 0.000 0.977 200 V CB 2.077 33.975 31.823 0.126 0.000 1.039 200 V HN 0.837 nan 8.190 nan 0.000 0.441 201 M N 2.258 121.939 119.600 0.136 0.000 2.518 201 M HA 0.537 5.019 4.480 0.003 0.000 0.300 201 M C -0.876 175.361 176.300 -0.104 0.000 1.175 201 M CA -0.559 54.758 55.300 0.027 0.000 0.890 201 M CB 2.785 35.386 32.600 0.001 0.000 1.710 201 M HN 0.797 nan 8.290 nan 0.000 0.453 202 K N 1.086 121.184 120.400 -0.504 0.000 2.234 202 K HA 0.388 4.709 4.320 0.003 0.000 0.277 202 K C 0.161 176.522 176.600 -0.398 0.000 1.038 202 K CA -0.173 55.593 56.287 -0.869 0.000 0.888 202 K CB 1.601 33.202 32.500 -1.499 0.000 1.091 202 K HN 0.744 nan 8.250 nan 0.000 0.467 203 S N 3.640 119.221 115.700 -0.198 0.000 2.163 203 S HA -0.137 4.335 4.470 0.003 0.000 0.151 203 S C 0.781 175.291 174.600 -0.151 0.000 1.382 203 S CA 1.301 59.438 58.200 -0.105 0.000 2.383 203 S CB -0.255 62.977 63.200 0.053 0.000 0.325 203 S HN 1.011 nan 8.310 nan 0.000 0.349 204 N N 1.244 119.939 118.700 -0.009 0.000 2.231 204 N HA -0.323 4.419 4.740 0.003 0.000 0.232 204 N C -0.038 175.466 175.510 -0.009 0.000 1.357 204 N CA 1.847 54.903 53.050 0.009 0.000 0.795 204 N CB -2.484 36.033 38.487 0.050 0.000 1.266 204 N HN 0.697 nan 8.380 nan 0.000 0.616 205 N N -2.322 116.347 118.700 -0.052 0.000 2.708 205 N HA -0.219 4.522 4.740 0.003 0.000 0.251 205 N C -0.829 174.601 175.510 -0.134 0.000 1.123 205 N CA 1.394 54.379 53.050 -0.108 0.000 0.739 205 N CB -0.770 37.679 38.487 -0.063 0.000 1.113 205 N HN 0.659 nan 8.380 nan 0.000 0.561 206 R N -1.007 119.425 120.500 -0.114 0.000 2.643 206 R HA 0.441 4.783 4.340 0.003 0.000 0.272 206 R C -0.475 175.647 176.300 -0.297 0.000 0.995 206 R CA -0.567 55.437 56.100 -0.161 0.000 1.032 206 R CB 0.731 30.891 30.300 -0.234 0.000 1.126 206 R HN 0.106 nan 8.270 nan 0.000 0.505 207 W N 1.374 122.512 121.300 -0.269 0.000 2.351 207 W HA 0.295 4.957 4.660 0.003 0.000 0.311 207 W C -0.546 175.638 176.519 -0.559 0.000 1.168 207 W CA 0.001 57.165 57.345 -0.303 0.000 1.200 207 W CB 0.593 29.853 29.460 -0.333 0.000 1.221 207 W HN 0.390 nan 8.180 nan 0.000 0.519 208 Y N 1.291 121.569 120.300 -0.036 0.000 2.409 208 Y HA 0.224 4.776 4.550 0.003 0.000 0.343 208 Y C 0.155 176.021 175.900 -0.055 0.000 0.973 208 Y CA -1.307 56.748 58.100 -0.075 0.000 1.064 208 Y CB 1.858 40.286 38.460 -0.054 0.000 1.207 208 Y HN 0.301 nan 8.280 nan 0.000 0.452 209 Q N 3.451 123.298 119.800 0.079 0.000 2.361 209 Q HA 0.199 4.541 4.340 0.003 0.000 0.250 209 Q C 0.034 176.161 176.000 0.211 0.000 1.023 209 Q CA -0.393 55.471 55.803 0.102 0.000 0.915 209 Q CB 0.623 29.390 28.738 0.049 0.000 1.238 209 Q HN 0.762 nan 8.270 nan 0.000 0.451 210 M N 1.948 121.714 119.600 0.277 0.000 2.435 210 M HA 0.271 4.753 4.480 0.003 0.000 0.265 210 M C 0.752 177.269 176.300 0.360 0.000 1.104 210 M CA 0.592 56.043 55.300 0.251 0.000 1.140 210 M CB 0.020 32.729 32.600 0.181 0.000 1.372 210 M HN 0.582 nan 8.290 nan 0.000 0.456 211 G N 0.125 109.219 108.800 0.490 0.000 2.695 211 G HA2 0.720 4.681 3.960 0.003 0.000 0.290 211 G HA3 0.720 4.681 3.960 0.003 0.000 0.290 211 G C -1.499 173.621 174.900 0.367 0.000 1.410 211 G CA -0.627 44.727 45.100 0.423 0.000 0.844 211 G HN 0.122 nan 8.290 nan 0.000 0.478 212 I N 0.600 121.347 120.570 0.296 0.000 2.465 212 I HA 0.260 4.432 4.170 0.003 0.000 0.291 212 I C 0.006 176.277 176.117 0.257 0.000 1.014 212 I CA -1.079 60.385 61.300 0.273 0.000 1.093 212 I CB 2.344 40.464 38.000 0.200 0.000 1.267 212 I HN 0.126 nan 8.210 nan 0.000 0.431 213 V N 5.408 125.483 119.914 0.269 0.000 2.452 213 V HA -0.057 4.065 4.120 0.003 0.000 0.286 213 V C 0.876 177.000 176.094 0.051 0.000 0.995 213 V CA 0.725 63.062 62.300 0.060 0.000 1.116 213 V CB 0.474 32.383 31.823 0.144 0.000 0.954 213 V HN 0.968 nan 8.190 nan 0.000 0.473 214 S N 5.783 121.410 115.700 -0.121 0.000 2.696 214 S HA 0.350 4.822 4.470 0.003 0.000 0.172 214 S C 0.137 174.801 174.600 0.106 0.000 0.767 214 S CA -0.060 58.213 58.200 0.121 0.000 0.856 214 S CB 0.438 63.715 63.200 0.128 0.000 0.782 214 S HN 0.852 nan 8.310 nan 0.000 0.582 215 W N 0.231 121.461 121.300 -0.117 0.000 3.040 215 W HA 0.725 5.386 4.660 0.002 0.000 0.344 215 W C -0.426 176.077 176.519 -0.027 0.000 1.201 215 W CA -0.704 56.570 57.345 -0.119 0.000 1.119 215 W CB 0.487 29.860 29.460 -0.144 0.000 1.478 215 W HN 0.638 nan 8.180 nan 0.000 0.586 216 G N 0.288 109.244 108.800 0.259 0.000 2.601 216 G HA2 0.448 4.410 3.960 0.003 0.000 0.291 216 G HA3 0.448 4.410 3.960 0.003 0.000 0.291 216 G C -1.982 173.084 174.900 0.278 0.000 1.456 216 G CA -0.849 44.337 45.100 0.144 0.000 0.804 216 G HN 0.494 nan 8.290 nan 0.000 0.499 220 c N 0.678 119.298 118.600 0.033 0.000 3.158 220 c HA 0.782 5.354 4.570 0.003 0.000 0.228 220 c C 0.145 174.249 174.090 0.023 0.000 2.110 220 c CA -0.537 55.811 56.329 0.032 0.000 1.407 220 c CB -1.366 41.167 42.510 0.040 0.000 2.635 220 c HN 0.579 nan 8.230 nan 0.000 0.509 221 R N 0.602 121.086 120.500 -0.026 0.000 3.513 221 R HA 0.123 4.465 4.340 0.003 0.000 0.243 221 R C -1.970 174.285 176.300 -0.075 0.000 1.033 221 R CA -0.583 55.497 56.100 -0.033 0.000 1.083 221 R CB 0.769 31.056 30.300 -0.021 0.000 1.246 221 R HN 0.274 nan 8.270 nan 0.000 0.526 222 D N 0.848 121.216 120.400 -0.054 0.000 2.488 222 D HA 0.122 4.763 4.640 0.003 0.000 0.238 222 D C 1.416 177.652 176.300 -0.107 0.000 1.138 222 D CA 2.140 56.098 54.000 -0.070 0.000 0.873 222 D CB 0.925 41.708 40.800 -0.027 0.000 1.183 222 D HN 0.806 nan 8.370 nan 0.000 0.458 223 G N 1.393 110.089 108.800 -0.174 0.000 2.184 223 G HA2 -0.261 3.700 3.960 0.003 0.000 0.264 223 G HA3 -0.261 3.700 3.960 0.003 0.000 0.264 223 G C 0.411 175.121 174.900 -0.318 0.000 0.975 223 G CA 0.384 45.379 45.100 -0.174 0.000 0.642 223 G HN 0.425 nan 8.290 nan 0.000 0.536 224 K N -0.603 119.539 120.400 -0.429 0.000 2.221 224 K HA 0.778 5.099 4.320 0.003 0.000 0.243 224 K C -0.842 175.339 176.600 -0.698 0.000 0.968 224 K CA -0.649 55.435 56.287 -0.339 0.000 0.846 224 K CB 1.506 33.948 32.500 -0.098 0.000 1.141 224 K HN 0.196 nan 8.250 nan 0.000 0.434 225 Y N -1.543 118.744 120.300 -0.022 0.000 2.553 225 Y HA 0.402 4.954 4.550 0.003 0.000 0.347 225 Y C 0.711 176.448 175.900 -0.273 0.000 1.019 225 Y CA -1.084 56.916 58.100 -0.167 0.000 1.032 225 Y CB 1.977 40.249 38.460 -0.312 0.000 1.284 225 Y HN 0.691 nan 8.280 nan 0.000 0.466 226 G N 1.261 109.991 108.800 -0.117 0.000 2.432 226 G HA2 0.449 4.410 3.960 0.003 0.000 0.257 226 G HA3 0.449 4.410 3.960 0.003 0.000 0.257 226 G C -1.399 173.100 174.900 -0.669 0.000 1.238 226 G CA -0.116 44.806 45.100 -0.296 0.000 0.838 226 G HN 0.336 nan 8.290 nan 0.000 0.547 227 F N 0.299 119.688 119.950 -0.934 0.000 2.450 227 F HA 0.578 5.106 4.527 0.002 0.000 0.332 227 F C -0.374 174.730 175.800 -1.161 0.000 1.093 227 F CA -0.315 57.082 58.000 -1.006 0.000 1.003 227 F CB 2.065 40.163 39.000 -1.504 0.000 1.151 227 F HN 0.334 nan 8.300 nan 0.000 0.474 228 Y N -0.160 119.765 120.300 -0.625 0.000 2.512 228 Y HA 0.403 4.955 4.550 0.003 0.000 0.348 228 Y C 0.089 175.724 175.900 -0.443 0.000 0.990 228 Y CA -1.356 56.351 58.100 -0.655 0.000 1.033 228 Y CB 1.720 39.386 38.460 -1.323 0.000 1.259 228 Y HN 0.396 nan 8.280 nan 0.000 0.461 229 T N 2.389 116.935 114.554 -0.013 0.000 2.870 229 T HA -0.023 4.329 4.350 0.003 0.000 0.300 229 T C -0.228 174.614 174.700 0.236 0.000 0.989 229 T CA -0.138 62.039 62.100 0.128 0.000 1.139 229 T CB -0.092 68.871 68.868 0.158 0.000 0.920 229 T HN 0.463 nan 8.240 nan 0.000 0.537 230 H N 4.320 123.534 119.070 0.240 0.000 3.067 230 H HA 0.159 4.717 4.556 0.003 0.000 0.265 230 H C 1.050 176.536 175.328 0.262 0.000 1.234 230 H CA -0.459 55.804 56.048 0.358 0.000 1.452 230 H CB -0.048 29.893 29.762 0.297 0.000 1.527 230 H HN 0.392 nan 8.280 nan 0.000 0.486 231 V N 5.887 126.039 119.914 0.398 0.000 2.287 231 V HA -0.306 3.815 4.120 0.003 0.000 0.248 231 V C 2.212 178.517 176.094 0.351 0.000 1.053 231 V CA 1.952 64.454 62.300 0.337 0.000 1.027 231 V CB -0.881 31.114 31.823 0.287 0.000 0.646 231 V HN 0.585 nan 8.190 nan 0.000 0.447 232 F N 1.204 121.350 119.950 0.326 0.000 2.126 232 F HA -0.166 4.363 4.527 0.002 0.000 0.299 232 F C 2.567 178.487 175.800 0.200 0.000 1.096 232 F CA 1.679 59.827 58.000 0.247 0.000 1.255 232 F CB -0.360 38.767 39.000 0.212 0.000 0.997 232 F HN -0.021 nan 8.300 nan 0.000 0.479 233 R N -0.081 120.439 120.500 0.033 0.000 2.193 233 R HA -0.085 4.256 4.340 0.003 0.000 0.229 233 R C 1.629 177.858 176.300 -0.118 0.000 1.110 233 R CA 1.286 57.270 56.100 -0.194 0.000 0.988 233 R CB -0.400 29.757 30.300 -0.238 0.000 0.871 233 R HN 0.362 nan 8.270 nan 0.000 0.458 234 L N -0.074 121.158 121.223 0.016 0.000 2.667 234 L HA 0.130 4.471 4.340 0.003 0.000 0.232 234 L C 1.989 178.956 176.870 0.161 0.000 1.138 234 L CA -0.031 54.887 54.840 0.130 0.000 0.921 234 L CB 0.099 42.275 42.059 0.195 0.000 1.180 234 L HN -0.017 nan 8.230 nan 0.000 0.487 235 K N 0.757 121.144 120.400 -0.022 0.000 2.103 235 K HA -0.209 4.113 4.320 0.003 0.000 0.207 235 K C 1.807 178.395 176.600 -0.021 0.000 1.048 235 K CA 1.304 57.575 56.287 -0.027 0.000 0.930 235 K CB 0.273 32.689 32.500 -0.141 0.000 0.716 235 K HN 0.022 nan 8.250 nan 0.000 0.444 236 K N -0.245 120.132 120.400 -0.039 0.000 2.097 236 K HA -0.161 4.160 4.320 0.003 0.000 0.206 236 K C 1.360 177.987 176.600 0.045 0.000 1.049 236 K CA 1.273 57.554 56.287 -0.010 0.000 0.933 236 K CB -0.494 31.998 32.500 -0.013 0.000 0.717 236 K HN 0.374 nan 8.250 nan 0.000 0.442 237 W N 0.910 122.189 121.300 -0.035 0.000 2.388 237 W HA -0.028 4.634 4.660 0.002 0.000 0.294 237 W C 1.394 177.873 176.519 -0.068 0.000 1.212 237 W CA 1.112 58.432 57.345 -0.041 0.000 1.271 237 W CB -0.155 29.312 29.460 0.012 0.000 1.126 237 W HN -0.052 nan 8.180 nan 0.000 0.535 238 I N 0.711 121.210 120.570 -0.118 0.000 2.113 238 I HA -0.394 3.777 4.170 0.003 0.000 0.238 238 I C 2.599 178.454 176.117 -0.438 0.000 1.070 238 I CA 1.915 62.993 61.300 -0.370 0.000 1.332 238 I CB -0.918 37.029 38.000 -0.088 0.000 1.044 238 I HN 0.066 nan 8.210 nan 0.000 0.402 239 Q N 0.624 120.272 119.800 -0.254 0.000 2.077 239 Q HA -0.301 4.041 4.340 0.003 0.000 0.206 239 Q C 2.264 178.100 176.000 -0.274 0.000 0.989 239 Q CA 1.911 57.577 55.803 -0.229 0.000 0.853 239 Q CB -0.278 28.385 28.738 -0.124 0.000 0.907 239 Q HN 0.398 nan 8.270 nan 0.000 0.418 240 K N 0.477 120.720 120.400 -0.262 0.000 2.020 240 K HA -0.190 4.132 4.320 0.003 0.000 0.212 240 K C 2.034 178.442 176.600 -0.320 0.000 1.050 240 K CA 1.592 57.732 56.287 -0.245 0.000 0.929 240 K CB -0.100 32.291 32.500 -0.181 0.000 0.714 240 K HN 0.028 nan 8.250 nan 0.000 0.443 241 V N 1.570 121.180 119.914 -0.507 0.000 2.287 241 V HA -0.278 3.844 4.120 0.003 0.000 0.248 241 V C 2.291 178.147 176.094 -0.396 0.000 1.053 241 V CA 2.006 64.015 62.300 -0.485 0.000 1.027 241 V CB -0.368 30.848 31.823 -1.012 0.000 0.646 241 V HN 0.354 nan 8.190 nan 0.000 0.447 242 I N 0.027 120.215 120.570 -0.637 0.000 2.546 242 I HA -0.167 4.005 4.170 0.003 0.000 0.255 242 I C 1.845 177.810 176.117 -0.253 0.000 1.163 242 I CA 1.200 62.116 61.300 -0.640 0.000 1.457 242 I CB -0.366 37.100 38.000 -0.890 0.000 1.092 242 I HN 0.313 nan 8.210 nan 0.000 0.434 243 D N 0.180 120.434 120.400 -0.242 0.000 2.323 243 D HA -0.083 4.558 4.640 0.003 0.000 0.209 243 D C 2.051 178.238 176.300 -0.188 0.000 0.973 243 D CA 0.807 54.707 54.000 -0.166 0.000 0.874 243 D CB 0.144 40.853 40.800 -0.152 0.000 0.930 243 D HN 0.417 nan 8.370 nan 0.000 0.521 244 Q N -1.247 118.378 119.800 -0.293 0.000 2.423 244 Q HA 0.152 4.494 4.340 0.003 0.000 0.231 244 Q C 0.055 175.674 176.000 -0.634 0.000 0.894 244 Q CA 0.289 55.776 55.803 -0.527 0.000 0.938 244 Q CB 0.774 29.018 28.738 -0.822 0.000 1.079 244 Q HN 0.157 nan 8.270 nan 0.000 0.552 245 F N 0.000 119.925 119.950 -0.042 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.057 58.000 0.095 0.000 1.383 245 F CB 0.000 39.038 39.000 0.063 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574