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 2b5i_1_B DATA FIRST_RESID 6 DATA SEQUENCE SQFTcFYNSR AQIScVWSQX XXXXXTScQV HAWPDRRRWQ QTcELLPVSQ DATA SEQUENCE ASWAcNLILG APDSQKLTTV DIVTLRVLcR EGVRWRVMAI QDFKPFENLR DATA SEQUENCE LMAPISLQVV HVETHRCNIS WEISQASHYF ERHLEFEART LSPGHTWEEA DATA SEQUENCE PLLTLKQKQE WICLETLTPD TQYEFQVRVK PLQGEFTTWS PWSQPLAFRT DATA SEQUENCE KP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.651 174.600 0.085 0.000 1.055 6 S CA 0.000 58.224 58.200 0.040 0.000 1.107 6 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 7 Q N 0.031 119.886 119.800 0.092 0.000 2.347 7 Q HA 0.602 4.939 4.340 -0.004 0.000 0.271 7 Q C -2.219 173.998 176.000 0.362 0.000 1.064 7 Q CA -0.598 55.306 55.803 0.168 0.000 0.800 7 Q CB 1.891 30.689 28.738 0.099 0.000 1.304 7 Q HN 0.258 nan 8.270 nan 0.000 0.438 8 F N 2.614 122.664 119.950 0.167 0.000 2.716 8 F HA 0.486 5.010 4.527 -0.005 0.000 0.354 8 F C -1.563 174.266 175.800 0.048 0.000 1.168 8 F CA -0.304 57.814 58.000 0.197 0.000 1.045 8 F CB 1.455 40.577 39.000 0.204 0.000 1.311 8 F HN 0.353 nan 8.300 nan 0.000 0.477 9 T N 5.033 119.539 114.554 -0.079 0.000 2.848 9 T HA 0.632 4.979 4.350 -0.004 0.000 0.285 9 T C -1.076 173.408 174.700 -0.360 0.000 0.995 9 T CA -0.435 61.498 62.100 -0.278 0.000 0.970 9 T CB 1.149 69.966 68.868 -0.085 0.000 0.976 9 T HN 0.577 nan 8.240 nan 0.000 0.441 10 c N 2.693 120.941 118.600 -0.587 0.000 2.712 10 c HA 0.804 5.371 4.570 -0.004 0.000 0.308 10 c C -1.067 172.685 174.090 -0.564 0.000 1.201 10 c CA -1.028 54.983 56.329 -0.531 0.000 1.554 10 c CB 0.684 42.676 42.510 -0.863 0.000 2.117 10 c HN 0.905 nan 8.230 nan 0.000 0.480 11 F N 1.096 121.087 119.950 0.069 0.000 2.556 11 F HA 0.465 4.990 4.527 -0.004 0.000 0.314 11 F C -0.366 175.613 175.800 0.298 0.000 1.106 11 F CA -0.662 57.478 58.000 0.234 0.000 0.911 11 F CB 1.072 40.142 39.000 0.117 0.000 1.190 11 F HN 0.559 nan 8.300 nan 0.000 0.448 12 Y N 2.943 123.502 120.300 0.431 0.000 2.313 12 Y HA 0.193 4.740 4.550 -0.004 0.000 0.332 12 Y C 0.908 176.890 175.900 0.135 0.000 1.071 12 Y CA -1.616 56.633 58.100 0.248 0.000 1.169 12 Y CB 1.018 39.600 38.460 0.204 0.000 1.192 12 Y HN 0.726 nan 8.280 nan 0.000 0.487 13 N N 1.609 120.228 118.700 -0.136 0.000 2.383 13 N HA 0.059 4.796 4.740 -0.004 0.000 0.192 13 N C 0.499 175.728 175.510 -0.468 0.000 1.141 13 N CA 0.609 53.526 53.050 -0.221 0.000 0.851 13 N CB 0.099 38.541 38.487 -0.074 0.000 0.976 13 N HN 0.699 nan 8.380 nan 0.000 0.465 14 S N -2.458 112.488 115.700 -1.258 0.000 2.319 14 S HA -0.214 4.253 4.470 -0.004 0.000 0.253 14 S C 0.873 175.045 174.600 -0.714 0.000 1.235 14 S CA 0.524 58.047 58.200 -1.127 0.000 1.388 14 S CB -1.138 61.943 63.200 -0.198 0.000 1.723 14 S HN 0.434 nan 8.310 nan 0.000 0.611 15 R N 1.415 121.633 120.500 -0.469 0.000 1.889 15 R HA 0.793 5.130 4.340 -0.004 0.000 0.134 15 R C 1.656 178.107 176.300 0.251 0.000 2.065 15 R CA 0.798 56.895 56.100 -0.005 0.000 1.705 15 R CB -0.844 29.455 30.300 -0.002 0.000 1.387 15 R HN 0.892 nan 8.270 nan 0.000 0.484 16 A N 0.783 123.712 122.820 0.180 0.000 2.594 16 A HA 0.303 4.620 4.320 -0.004 0.000 0.292 16 A C -0.363 177.314 177.584 0.155 0.000 1.026 16 A CA -0.104 52.038 52.037 0.175 0.000 0.983 16 A CB 0.467 19.501 19.000 0.057 0.000 1.233 16 A HN 0.247 nan 8.150 nan 0.000 0.519 17 Q N 0.215 120.155 119.800 0.235 0.000 2.285 17 Q HA 0.645 4.982 4.340 -0.004 0.000 0.269 17 Q C -1.836 174.340 176.000 0.293 0.000 1.030 17 Q CA -0.401 55.512 55.803 0.184 0.000 0.788 17 Q CB 1.794 30.593 28.738 0.101 0.000 1.266 17 Q HN 0.482 nan 8.270 nan 0.000 0.438 18 I N 2.304 122.991 120.570 0.196 0.000 2.355 18 I HA 0.318 4.485 4.170 -0.004 0.000 0.288 18 I C -0.462 175.695 176.117 0.067 0.000 0.999 18 I CA -0.480 60.904 61.300 0.140 0.000 1.163 18 I CB 2.017 40.015 38.000 -0.004 0.000 1.316 18 I HN 0.449 nan 8.210 nan 0.000 0.454 19 S N 4.986 120.746 115.700 0.100 0.000 2.457 19 S HA 0.436 4.904 4.470 -0.004 0.000 0.289 19 S C -0.547 174.097 174.600 0.074 0.000 1.163 19 S CA -0.500 57.761 58.200 0.102 0.000 1.078 19 S CB 0.834 64.122 63.200 0.147 0.000 0.987 19 S HN 0.578 nan 8.310 nan 0.000 0.482 20 c N 3.377 122.028 118.600 0.085 0.000 2.507 20 c HA 0.780 5.347 4.570 -0.004 0.000 0.319 20 c C -0.100 174.120 174.090 0.216 0.000 1.208 20 c CA -0.621 55.775 56.329 0.111 0.000 1.619 20 c CB 1.080 43.692 42.510 0.169 0.000 2.230 20 c HN 0.627 nan 8.230 nan 0.000 0.492 21 V N 2.112 122.182 119.914 0.259 0.000 2.531 21 V HA 0.539 4.656 4.120 -0.004 0.000 0.301 21 V C -1.123 175.265 176.094 0.490 0.000 1.034 21 V CA -0.380 62.111 62.300 0.318 0.000 0.865 21 V CB 1.687 33.644 31.823 0.222 0.000 0.995 21 V HN 0.915 nan 8.190 nan 0.000 0.424 22 W N 4.925 126.404 121.300 0.298 0.000 2.683 22 W HA 0.729 5.386 4.660 -0.005 0.000 0.329 22 W C -0.198 176.522 176.519 0.335 0.000 1.037 22 W CA -0.533 56.986 57.345 0.290 0.000 1.232 22 W CB 2.070 31.624 29.460 0.156 0.000 1.390 22 W HN 0.587 nan 8.180 nan 0.000 0.465 23 S N 4.470 120.018 115.700 -0.254 0.000 2.521 23 S HA 0.725 5.193 4.470 -0.004 0.000 0.295 23 S C -0.848 173.325 174.600 -0.710 0.000 1.098 23 S CA -0.787 57.187 58.200 -0.378 0.000 0.999 23 S CB 2.385 65.509 63.200 -0.127 0.000 1.034 23 S HN 0.567 nan 8.310 nan 0.000 0.483 32 S N 1.653 117.336 115.700 -0.028 0.000 2.563 32 S HA 0.327 4.794 4.470 -0.004 0.000 0.294 32 S C 0.086 174.730 174.600 0.073 0.000 1.279 32 S CA 0.063 58.281 58.200 0.029 0.000 1.069 32 S CB -0.436 62.791 63.200 0.044 0.000 0.828 32 S HN 0.580 nan 8.310 nan 0.000 0.497 33 c N 4.567 123.205 118.600 0.064 0.000 2.802 33 c HA 0.690 5.258 4.570 -0.004 0.000 0.307 33 c C -0.406 173.688 174.090 0.008 0.000 1.222 33 c CA -0.863 55.468 56.329 0.004 0.000 1.580 33 c CB 1.740 44.081 42.510 -0.282 0.000 2.119 33 c HN 0.917 nan 8.230 nan 0.000 0.479 34 Q N 0.650 120.393 119.800 -0.094 0.000 2.416 34 Q HA 0.633 4.970 4.340 -0.004 0.000 0.281 34 Q C -1.586 174.336 176.000 -0.130 0.000 1.067 34 Q CA -0.692 55.062 55.803 -0.083 0.000 0.809 34 Q CB 2.563 31.262 28.738 -0.065 0.000 1.418 34 Q HN 0.512 nan 8.270 nan 0.000 0.411 35 V N 1.716 121.606 119.914 -0.040 0.000 2.427 35 V HA 0.324 4.441 4.120 -0.004 0.000 0.286 35 V C -0.539 175.612 176.094 0.094 0.000 1.034 35 V CA -0.422 61.867 62.300 -0.018 0.000 0.893 35 V CB 1.060 32.899 31.823 0.026 0.000 0.982 35 V HN 0.641 nan 8.190 nan 0.000 0.452 36 H N 2.898 121.893 119.070 -0.124 0.000 2.489 36 H HA 0.700 5.254 4.556 -0.005 0.000 0.343 36 H C -0.264 175.040 175.328 -0.040 0.000 1.086 36 H CA -0.619 55.373 56.048 -0.093 0.000 1.198 36 H CB 2.180 31.971 29.762 0.048 0.000 1.490 36 H HN 0.733 nan 8.280 nan 0.000 0.504 37 A N 3.533 126.261 122.820 -0.152 0.000 2.304 37 A HA 0.354 4.672 4.320 -0.004 0.000 0.314 37 A C -1.558 175.794 177.584 -0.387 0.000 1.187 37 A CA -0.663 51.304 52.037 -0.118 0.000 0.810 37 A CB 0.398 19.365 19.000 -0.056 0.000 1.183 37 A HN 0.706 nan 8.150 nan 0.000 0.487 38 W N 3.730 125.006 121.300 -0.039 0.000 2.413 38 W HA 0.449 5.106 4.660 -0.004 0.000 0.308 38 W C -2.626 173.785 176.519 -0.179 0.000 0.997 38 W CA -2.380 54.900 57.345 -0.107 0.000 1.447 38 W CB 1.435 30.854 29.460 -0.068 0.000 1.263 38 W HN 0.450 nan 8.180 nan 0.000 0.416 39 P HA -0.035 nan 4.420 nan 0.000 0.267 39 P C 0.910 178.112 177.300 -0.164 0.000 1.205 39 P CA 0.332 63.248 63.100 -0.306 0.000 0.765 39 P CB 0.957 32.190 31.700 -0.779 0.000 0.828 40 D N 4.199 124.544 120.400 -0.091 0.000 2.310 40 D HA -0.175 4.462 4.640 -0.004 0.000 0.212 40 D C 0.787 177.042 176.300 -0.075 0.000 0.965 40 D CA 1.176 55.143 54.000 -0.055 0.000 0.879 40 D CB -0.058 40.721 40.800 -0.034 0.000 0.921 40 D HN 0.529 nan 8.370 nan 0.000 0.510 41 R N -0.975 119.455 120.500 -0.117 0.000 2.592 41 R HA 0.312 4.650 4.340 -0.004 0.000 0.439 41 R C -0.295 175.929 176.300 -0.127 0.000 0.995 41 R CA -0.694 55.349 56.100 -0.095 0.000 1.141 41 R CB 0.512 30.774 30.300 -0.063 0.000 1.495 41 R HN -0.179 nan 8.270 nan 0.000 0.579 42 R N 0.702 121.057 120.500 -0.242 0.000 2.803 42 R HA 0.414 4.752 4.340 -0.004 0.000 0.276 42 R C 0.195 176.330 176.300 -0.274 0.000 0.978 42 R CA -1.099 54.815 56.100 -0.310 0.000 0.939 42 R CB 1.041 30.914 30.300 -0.712 0.000 1.179 42 R HN -0.015 nan 8.270 nan 0.000 0.472 43 R N 1.496 121.937 120.500 -0.097 0.000 2.541 43 R HA 0.115 4.452 4.340 -0.004 0.000 0.245 43 R C -0.272 176.093 176.300 0.109 0.000 1.154 43 R CA 0.171 56.282 56.100 0.017 0.000 1.179 43 R CB -0.142 30.204 30.300 0.077 0.000 1.189 43 R HN 0.556 nan 8.270 nan 0.000 0.526 44 W N -2.133 119.159 121.300 -0.012 0.000 3.032 44 W HA 0.669 5.327 4.660 -0.003 0.000 0.341 44 W C -0.874 175.534 176.519 -0.185 0.000 1.202 44 W CA -0.970 56.328 57.345 -0.078 0.000 1.132 44 W CB 0.514 29.927 29.460 -0.079 0.000 1.465 44 W HN -0.136 nan 8.180 nan 0.000 0.576 45 Q N 0.590 120.471 119.800 0.136 0.000 2.501 45 Q HA 0.632 4.969 4.340 -0.004 0.000 0.288 45 Q C -1.744 174.184 176.000 -0.120 0.000 1.051 45 Q CA -1.021 54.594 55.803 -0.313 0.000 0.788 45 Q CB 3.119 31.084 28.738 -1.289 0.000 1.469 45 Q HN 0.603 nan 8.270 nan 0.000 0.416 46 Q N -0.335 119.312 119.800 -0.256 0.000 2.456 46 Q HA 0.790 5.127 4.340 -0.004 0.000 0.284 46 Q C -0.707 175.076 176.000 -0.363 0.000 1.061 46 Q CA 0.196 55.859 55.803 -0.233 0.000 0.799 46 Q CB 2.591 31.265 28.738 -0.106 0.000 1.445 46 Q HN 1.288 nan 8.270 nan 0.000 0.411 47 T N -1.443 112.898 114.554 -0.355 0.000 2.887 47 T HA 0.881 5.228 4.350 -0.004 0.000 0.292 47 T C -0.583 173.990 174.700 -0.211 0.000 1.087 47 T CA -0.350 61.502 62.100 -0.413 0.000 1.009 47 T CB 0.730 69.139 68.868 -0.765 0.000 1.203 47 T HN 1.148 nan 8.240 nan 0.000 0.518 48 c N 0.029 118.545 118.600 -0.141 0.000 2.880 48 c HA 0.695 5.262 4.570 -0.004 0.000 0.320 48 c C -0.402 173.678 174.090 -0.016 0.000 1.176 48 c CA -0.966 55.328 56.329 -0.058 0.000 1.390 48 c CB 0.528 43.028 42.510 -0.018 0.000 1.846 48 c HN 1.058 nan 8.230 nan 0.000 0.478 49 E N 1.857 122.067 120.200 0.017 0.000 2.415 49 E HA 0.219 4.566 4.350 -0.004 0.000 0.260 49 E C -0.436 176.222 176.600 0.097 0.000 1.016 49 E CA 0.199 56.636 56.400 0.062 0.000 0.924 49 E CB 0.565 30.312 29.700 0.078 0.000 0.961 49 E HN 0.560 nan 8.360 nan 0.000 0.459 50 L N 4.855 126.145 121.223 0.112 0.000 2.410 50 L HA 0.188 4.526 4.340 -0.004 0.000 0.273 50 L C -0.098 176.963 176.870 0.318 0.000 1.152 50 L CA 0.121 55.086 54.840 0.208 0.000 0.855 50 L CB 0.165 42.338 42.059 0.190 0.000 1.129 50 L HN 0.322 nan 8.230 nan 0.000 0.463 51 L N 4.958 126.404 121.223 0.371 0.000 2.341 51 L HA 0.588 4.925 4.340 -0.004 0.000 0.267 51 L C -2.307 174.759 176.870 0.327 0.000 1.009 51 L CA -2.167 52.880 54.840 0.345 0.000 0.819 51 L CB 2.011 44.181 42.059 0.185 0.000 1.323 51 L HN 0.373 nan 8.230 nan 0.000 0.425 52 P HA 0.125 nan 4.420 nan 0.000 0.276 52 P C -0.256 176.939 177.300 -0.176 0.000 1.235 52 P CA -0.140 62.798 63.100 -0.270 0.000 0.772 52 P CB 1.908 33.489 31.700 -0.199 0.000 0.871 53 V N 2.071 121.833 119.914 -0.255 0.000 4.262 53 V HA 0.127 4.244 4.120 -0.004 0.000 0.188 53 V C 1.453 177.429 176.094 -0.197 0.000 1.073 53 V CA 0.350 62.561 62.300 -0.147 0.000 1.445 53 V CB -0.701 31.079 31.823 -0.072 0.000 1.904 53 V HN 0.620 nan 8.190 nan 0.000 0.449 54 S N -0.649 114.932 115.700 -0.197 0.000 2.612 54 S HA -0.033 4.434 4.470 -0.004 0.000 0.253 54 S C 1.229 175.656 174.600 -0.289 0.000 1.346 54 S CA 0.351 58.436 58.200 -0.193 0.000 0.976 54 S CB 0.542 63.657 63.200 -0.142 0.000 0.949 54 S HN 0.454 nan 8.310 nan 0.000 0.584 55 Q N 0.573 120.244 119.800 -0.215 0.000 2.077 55 Q HA -0.145 4.192 4.340 -0.004 0.000 0.206 55 Q C 1.125 176.927 176.000 -0.329 0.000 0.989 55 Q CA 1.790 57.463 55.803 -0.216 0.000 0.853 55 Q CB -0.258 28.404 28.738 -0.126 0.000 0.907 55 Q HN 0.737 nan 8.270 nan 0.000 0.418 56 A N -0.072 122.559 122.820 -0.315 0.000 2.855 56 A HA 0.374 4.691 4.320 -0.004 0.000 0.301 56 A C -0.476 176.884 177.584 -0.374 0.000 1.076 56 A CA -0.247 51.583 52.037 -0.345 0.000 1.004 56 A CB 0.930 19.854 19.000 -0.128 0.000 1.152 56 A HN 0.036 nan 8.150 nan 0.000 0.531 57 S N -0.151 115.214 115.700 -0.557 0.000 2.521 57 S HA 0.719 5.187 4.470 -0.004 0.000 0.295 57 S C -1.475 172.857 174.600 -0.446 0.000 1.098 57 S CA -0.367 57.652 58.200 -0.303 0.000 0.999 57 S CB 0.886 63.995 63.200 -0.151 0.000 1.034 57 S HN 0.462 nan 8.310 nan 0.000 0.483 58 W N 2.254 123.603 121.300 0.081 0.000 2.819 58 W HA 0.720 5.377 4.660 -0.004 0.000 0.337 58 W C -0.212 176.419 176.519 0.188 0.000 1.077 58 W CA -0.921 56.523 57.345 0.165 0.000 1.226 58 W CB 1.993 31.632 29.460 0.297 0.000 1.419 58 W HN 0.776 nan 8.180 nan 0.000 0.502 59 A N 1.655 124.683 122.820 0.347 0.000 2.479 59 A HA 0.869 5.186 4.320 -0.004 0.000 0.296 59 A C -1.543 176.173 177.584 0.220 0.000 1.121 59 A CA -0.438 51.750 52.037 0.251 0.000 0.743 59 A CB 1.972 21.068 19.000 0.161 0.000 1.323 59 A HN 0.639 nan 8.150 nan 0.000 0.415 60 c N 0.924 119.628 118.600 0.174 0.000 3.113 60 c HA 0.586 5.154 4.570 -0.004 0.000 0.376 60 c C -1.664 172.484 174.090 0.096 0.000 1.077 60 c CA -0.878 55.530 56.329 0.132 0.000 1.253 60 c CB 1.377 43.969 42.510 0.137 0.000 1.637 60 c HN 0.864 nan 8.230 nan 0.000 0.535 61 N N 3.897 122.638 118.700 0.067 0.000 2.407 61 N HA 0.523 5.260 4.740 -0.004 0.000 0.277 61 N C -1.190 174.333 175.510 0.023 0.000 0.995 61 N CA -0.234 52.846 53.050 0.050 0.000 0.903 61 N CB 1.804 40.320 38.487 0.048 0.000 1.218 61 N HN 0.589 nan 8.380 nan 0.000 0.487 62 L N 3.367 124.599 121.223 0.016 0.000 2.261 62 L HA 0.377 4.714 4.340 -0.004 0.000 0.289 62 L C 0.154 177.021 176.870 -0.005 0.000 1.059 62 L CA -0.483 54.351 54.840 -0.010 0.000 0.816 62 L CB 0.610 42.660 42.059 -0.015 0.000 1.191 62 L HN 0.296 nan 8.230 nan 0.000 0.431 63 I N 5.557 126.105 120.570 -0.037 0.000 2.269 63 I HA 0.064 4.232 4.170 -0.004 0.000 0.293 63 I C 1.096 177.142 176.117 -0.118 0.000 1.106 63 I CA 0.080 61.349 61.300 -0.050 0.000 1.248 63 I CB 0.742 38.711 38.000 -0.051 0.000 1.444 63 I HN 0.715 nan 8.210 nan 0.000 0.497 64 L N 4.591 125.740 121.223 -0.123 0.000 2.179 64 L HA 0.159 4.496 4.340 -0.004 0.000 0.208 64 L C 1.303 177.962 176.870 -0.351 0.000 1.096 64 L CA 0.597 55.257 54.840 -0.301 0.000 0.779 64 L CB -0.269 41.676 42.059 -0.189 0.000 0.922 64 L HN 0.728 nan 8.230 nan 0.000 0.443 65 G N -1.297 107.393 108.800 -0.183 0.000 2.588 65 G HA2 0.589 4.546 3.960 -0.004 0.000 0.281 65 G HA3 0.589 4.546 3.960 -0.004 0.000 0.281 65 G C -1.582 173.270 174.900 -0.081 0.000 1.223 65 G CA -0.091 44.915 45.100 -0.156 0.000 0.871 65 G HN 0.055 nan 8.290 nan 0.000 0.492 66 A N 0.585 123.369 122.820 -0.059 0.000 2.445 66 A HA 0.601 4.918 4.320 -0.004 0.000 0.242 66 A C -0.600 176.977 177.584 -0.012 0.000 1.075 66 A CA -0.244 51.774 52.037 -0.032 0.000 0.777 66 A CB 0.065 19.049 19.000 -0.028 0.000 1.013 66 A HN 0.327 nan 8.150 nan 0.000 0.493 67 P HA -0.199 nan 4.420 nan 0.000 0.220 67 P C 0.488 177.797 177.300 0.015 0.000 1.155 67 P CA 1.778 64.883 63.100 0.008 0.000 0.880 67 P CB 0.179 31.885 31.700 0.010 0.000 0.790 68 D N -1.449 118.959 120.400 0.013 0.000 2.462 68 D HA 0.071 4.709 4.640 -0.004 0.000 0.221 68 D C 0.191 176.504 176.300 0.020 0.000 1.173 68 D CA 0.127 54.138 54.000 0.017 0.000 0.831 68 D CB 0.351 41.159 40.800 0.014 0.000 1.001 68 D HN 0.215 nan 8.370 nan 0.000 0.499 69 S N 0.199 115.913 115.700 0.023 0.000 2.584 69 S HA 0.280 4.748 4.470 -0.004 0.000 0.273 69 S C 0.152 174.800 174.600 0.080 0.000 1.311 69 S CA -0.656 57.563 58.200 0.031 0.000 1.034 69 S CB 2.405 65.610 63.200 0.008 0.000 0.939 69 S HN -0.103 nan 8.310 nan 0.000 0.513 70 Q N 1.197 121.062 119.800 0.107 0.000 2.456 70 Q HA 0.362 4.699 4.340 -0.004 0.000 0.234 70 Q C 0.142 176.284 176.000 0.237 0.000 1.061 70 Q CA -0.147 55.776 55.803 0.199 0.000 0.896 70 Q CB 0.619 29.479 28.738 0.203 0.000 1.233 70 Q HN 0.617 nan 8.270 nan 0.000 0.506 71 K N 2.510 123.076 120.400 0.277 0.000 2.352 71 K HA 0.294 4.611 4.320 -0.004 0.000 0.194 71 K C -0.063 176.757 176.600 0.366 0.000 1.038 71 K CA 0.398 56.838 56.287 0.256 0.000 1.023 71 K CB 0.560 33.134 32.500 0.124 0.000 0.840 71 K HN 0.494 nan 8.250 nan 0.000 0.519 72 L N -0.889 120.567 121.223 0.389 0.000 2.303 72 L HA 0.472 4.809 4.340 -0.004 0.000 0.256 72 L C -0.091 177.055 176.870 0.461 0.000 1.034 72 L CA -0.735 54.293 54.840 0.313 0.000 0.832 72 L CB 2.292 44.355 42.059 0.007 0.000 1.403 72 L HN -0.279 nan 8.230 nan 0.000 0.419 73 T N -1.707 113.017 114.554 0.284 0.000 2.865 73 T HA 0.137 4.484 4.350 -0.004 0.000 0.294 73 T C 0.407 174.928 174.700 -0.300 0.000 1.119 73 T CA -0.278 61.796 62.100 -0.042 0.000 1.007 73 T CB 2.071 70.892 68.868 -0.079 0.000 1.225 73 T HN 0.679 nan 8.240 nan 0.000 0.515 74 T N 0.977 115.022 114.554 -0.848 0.000 3.072 74 T HA -0.032 4.315 4.350 -0.004 0.000 0.266 74 T C 1.667 176.206 174.700 -0.269 0.000 1.127 74 T CA 1.556 63.255 62.100 -0.667 0.000 1.107 74 T CB -0.344 68.034 68.868 -0.816 0.000 0.910 74 T HN 0.451 nan 8.240 nan 0.000 0.513 75 V N -1.922 117.861 119.914 -0.217 0.000 3.471 75 V HA 0.291 4.408 4.120 -0.004 0.000 0.258 75 V C 0.498 176.545 176.094 -0.078 0.000 1.192 75 V CA -0.260 61.963 62.300 -0.128 0.000 1.116 75 V CB -0.197 31.555 31.823 -0.119 0.000 0.792 75 V HN 0.164 nan 8.190 nan 0.000 0.459 76 D N 1.743 122.107 120.400 -0.060 0.000 2.443 76 D HA 0.367 5.004 4.640 -0.004 0.000 0.239 76 D C -0.358 175.922 176.300 -0.032 0.000 1.136 76 D CA 0.758 54.736 54.000 -0.037 0.000 0.879 76 D CB 1.749 42.543 40.800 -0.010 0.000 1.195 76 D HN 0.384 nan 8.370 nan 0.000 0.443 77 I N 1.514 122.064 120.570 -0.033 0.000 2.465 77 I HA 0.187 4.355 4.170 -0.004 0.000 0.291 77 I C -0.316 175.806 176.117 0.008 0.000 1.014 77 I CA -0.924 60.368 61.300 -0.013 0.000 1.093 77 I CB 2.178 40.170 38.000 -0.013 0.000 1.267 77 I HN -0.070 nan 8.210 nan 0.000 0.431 78 V N 4.403 124.362 119.914 0.075 0.000 2.384 78 V HA 0.291 4.409 4.120 -0.004 0.000 0.287 78 V C 0.206 176.385 176.094 0.142 0.000 1.020 78 V CA -0.535 61.825 62.300 0.099 0.000 0.850 78 V CB 1.553 33.463 31.823 0.146 0.000 0.987 78 V HN 0.711 nan 8.190 nan 0.000 0.436 79 T N 7.240 121.874 114.554 0.133 0.000 2.761 79 T HA 0.471 4.818 4.350 -0.004 0.000 0.296 79 T C -0.174 174.648 174.700 0.204 0.000 0.934 79 T CA 0.131 62.323 62.100 0.154 0.000 1.091 79 T CB -0.014 68.928 68.868 0.124 0.000 0.896 79 T HN 0.343 nan 8.240 nan 0.000 0.515 80 L N 4.203 125.536 121.223 0.183 0.000 2.305 80 L HA 0.615 4.952 4.340 -0.004 0.000 0.284 80 L C 0.210 177.245 176.870 0.275 0.000 1.013 80 L CA -0.835 54.136 54.840 0.217 0.000 0.819 80 L CB 1.582 43.717 42.059 0.126 0.000 1.227 80 L HN 0.384 nan 8.230 nan 0.000 0.417 81 R N 1.846 122.446 120.500 0.167 0.000 2.562 81 R HA 0.627 4.964 4.340 -0.004 0.000 0.298 81 R C -1.240 174.886 176.300 -0.290 0.000 0.961 81 R CA -0.482 55.593 56.100 -0.042 0.000 0.881 81 R CB 2.154 32.429 30.300 -0.042 0.000 1.159 81 R HN 0.312 nan 8.270 nan 0.000 0.450 82 V N 5.990 125.534 119.914 -0.616 0.000 2.383 82 V HA 0.422 4.539 4.120 -0.004 0.000 0.275 82 V C -0.357 175.362 176.094 -0.625 0.000 1.036 82 V CA -0.549 61.248 62.300 -0.838 0.000 0.889 82 V CB 1.173 32.115 31.823 -1.467 0.000 0.985 82 V HN 0.560 nan 8.190 nan 0.000 0.459 83 L N 4.700 125.602 121.223 -0.535 0.000 2.362 83 L HA 0.641 4.978 4.340 -0.004 0.000 0.275 83 L C -0.766 176.079 176.870 -0.041 0.000 0.998 83 L CA -0.306 54.342 54.840 -0.319 0.000 0.820 83 L CB 2.009 43.736 42.059 -0.555 0.000 1.270 83 L HN 0.567 nan 8.230 nan 0.000 0.415 84 c N 1.713 120.371 118.600 0.097 0.000 2.507 84 c HA 0.443 5.011 4.570 -0.004 0.000 0.319 84 c C 1.696 175.798 174.090 0.021 0.000 1.208 84 c CA -0.808 55.584 56.329 0.105 0.000 1.619 84 c CB 2.233 44.698 42.510 -0.075 0.000 2.230 84 c HN 0.860 nan 8.230 nan 0.000 0.492 85 R N 1.212 121.519 120.500 -0.322 0.000 2.132 85 R HA -0.108 4.229 4.340 -0.004 0.000 0.233 85 R C 0.584 176.627 176.300 -0.428 0.000 1.125 85 R CA 1.427 57.081 56.100 -0.744 0.000 0.914 85 R CB -0.522 29.392 30.300 -0.643 0.000 0.845 85 R HN 0.935 nan 8.270 nan 0.000 0.431 86 E N -0.311 119.742 120.200 -0.245 0.000 2.811 86 E HA -0.227 4.120 4.350 -0.004 0.000 0.150 86 E C 0.501 176.994 176.600 -0.178 0.000 1.823 86 E CA 0.411 56.713 56.400 -0.163 0.000 0.661 86 E CB -1.042 28.594 29.700 -0.106 0.000 1.086 86 E HN 0.657 nan 8.360 nan 0.000 0.354 87 G N 1.198 109.900 108.800 -0.164 0.000 2.651 87 G HA2 -0.472 3.486 3.960 -0.004 0.000 0.315 87 G HA3 -0.472 3.486 3.960 -0.004 0.000 0.315 87 G C 0.987 175.778 174.900 -0.181 0.000 1.258 87 G CA 1.381 46.395 45.100 -0.143 0.000 1.002 87 G HN 0.803 nan 8.290 nan 0.000 0.551 88 V N 2.639 122.472 119.914 -0.135 0.000 2.255 88 V HA -0.085 4.032 4.120 -0.004 0.000 0.247 88 V C 2.237 178.230 176.094 -0.168 0.000 1.051 88 V CA 3.232 65.458 62.300 -0.124 0.000 1.018 88 V CB -1.105 30.674 31.823 -0.074 0.000 0.641 88 V HN 0.989 nan 8.190 nan 0.000 0.445 89 R N -1.506 118.894 120.500 -0.167 0.000 2.722 89 R HA 0.374 4.711 4.340 -0.004 0.000 0.210 89 R C -1.089 175.032 176.300 -0.298 0.000 1.453 89 R CA -0.755 55.265 56.100 -0.134 0.000 0.964 89 R CB 0.292 30.577 30.300 -0.025 0.000 2.311 89 R HN 0.271 nan 8.270 nan 0.000 0.517 90 W N -0.484 120.772 121.300 -0.074 0.000 2.844 90 W HA 0.511 5.169 4.660 -0.004 0.000 0.340 90 W C -0.307 176.141 176.519 -0.119 0.000 1.093 90 W CA -0.900 56.380 57.345 -0.108 0.000 1.212 90 W CB 1.795 31.169 29.460 -0.142 0.000 1.422 90 W HN 0.407 nan 8.180 nan 0.000 0.515 91 R N 1.874 122.446 120.500 0.120 0.000 2.445 91 R HA 0.604 4.941 4.340 -0.004 0.000 0.308 91 R C -1.232 175.051 176.300 -0.027 0.000 0.961 91 R CA -0.594 55.518 56.100 0.021 0.000 0.862 91 R CB 1.237 31.527 30.300 -0.016 0.000 1.144 91 R HN 0.406 nan 8.270 nan 0.000 0.447 92 V N 6.895 126.770 119.914 -0.065 0.000 2.446 92 V HA 0.014 4.131 4.120 -0.004 0.000 0.276 92 V C 1.107 177.126 176.094 -0.125 0.000 1.030 92 V CA 0.056 62.280 62.300 -0.127 0.000 1.033 92 V CB 1.121 32.877 31.823 -0.111 0.000 0.993 92 V HN 0.885 nan 8.190 nan 0.000 0.477 93 M N 3.392 122.865 119.600 -0.211 0.000 2.545 93 M HA 0.375 4.852 4.480 -0.004 0.000 0.264 93 M C 0.659 176.886 176.300 -0.121 0.000 1.155 93 M CA 0.686 55.891 55.300 -0.160 0.000 1.162 93 M CB -0.017 32.411 32.600 -0.286 0.000 1.330 93 M HN 0.702 nan 8.290 nan 0.000 0.479 94 A N 0.264 122.931 122.820 -0.256 0.000 2.594 94 A HA 0.790 5.107 4.320 -0.004 0.000 0.295 94 A C -1.437 176.083 177.584 -0.107 0.000 1.071 94 A CA -0.629 51.319 52.037 -0.148 0.000 0.685 94 A CB 2.096 20.961 19.000 -0.225 0.000 1.285 94 A HN 0.242 nan 8.150 nan 0.000 0.405 95 I N -0.090 120.523 120.570 0.073 0.000 2.865 95 I HA 0.717 4.884 4.170 -0.004 0.000 0.302 95 I C -1.000 175.242 176.117 0.208 0.000 1.140 95 I CA -0.413 60.965 61.300 0.128 0.000 1.021 95 I CB 2.134 40.160 38.000 0.045 0.000 1.233 95 I HN 0.791 nan 8.210 nan 0.000 0.427 96 Q N 4.216 124.132 119.800 0.193 0.000 2.352 96 Q HA 0.287 4.624 4.340 -0.004 0.000 0.270 96 Q C -2.072 173.991 176.000 0.105 0.000 1.006 96 Q CA -0.770 55.104 55.803 0.117 0.000 0.880 96 Q CB 1.974 30.731 28.738 0.030 0.000 1.392 96 Q HN 0.531 nan 8.270 nan 0.000 0.401 97 D N 3.582 124.026 120.400 0.074 0.000 2.428 97 D HA 0.168 4.805 4.640 -0.004 0.000 0.221 97 D C -1.065 175.291 176.300 0.094 0.000 1.123 97 D CA 0.110 54.156 54.000 0.076 0.000 0.869 97 D CB 0.265 41.087 40.800 0.038 0.000 1.032 97 D HN 0.307 nan 8.370 nan 0.000 0.506 98 F N 2.816 122.734 119.950 -0.053 0.000 2.371 98 F HA 0.216 4.740 4.527 -0.004 0.000 0.363 98 F C 0.265 176.041 175.800 -0.040 0.000 1.122 98 F CA -0.824 57.127 58.000 -0.083 0.000 1.129 98 F CB 0.608 39.537 39.000 -0.118 0.000 1.173 98 F HN -0.115 nan 8.300 nan 0.000 0.489 99 K N 8.804 128.945 120.400 -0.432 0.000 2.263 99 K HA 0.199 4.517 4.320 -0.004 0.000 0.282 99 K C -2.016 174.225 176.600 -0.598 0.000 1.089 99 K CA -1.506 54.575 56.287 -0.342 0.000 0.907 99 K CB 0.993 33.407 32.500 -0.143 0.000 1.148 99 K HN 0.379 nan 8.250 nan 0.000 0.470 100 P HA -0.135 nan 4.420 nan 0.000 0.216 100 P C 0.540 177.805 177.300 -0.057 0.000 1.153 100 P CA 1.128 63.975 63.100 -0.422 0.000 0.848 100 P CB 0.115 31.644 31.700 -0.285 0.000 0.787 101 F N -0.232 119.726 119.950 0.013 0.000 2.802 101 F HA -0.002 4.522 4.527 -0.004 0.000 0.300 101 F C 1.890 177.713 175.800 0.038 0.000 1.168 101 F CA 0.850 58.917 58.000 0.112 0.000 1.433 101 F CB -0.349 38.702 39.000 0.085 0.000 1.115 101 F HN -0.082 nan 8.300 nan 0.000 0.582 102 E N -0.656 119.585 120.200 0.069 0.000 2.472 102 E HA 0.116 4.463 4.350 -0.004 0.000 0.196 102 E C 0.101 176.766 176.600 0.109 0.000 1.033 102 E CA 0.296 56.732 56.400 0.060 0.000 0.886 102 E CB -0.012 29.725 29.700 0.061 0.000 0.944 102 E HN 0.386 nan 8.360 nan 0.000 0.492 103 N N 0.974 119.688 118.700 0.023 0.000 2.679 103 N HA 0.204 4.942 4.740 -0.004 0.000 0.302 103 N C -0.618 175.092 175.510 0.333 0.000 1.941 103 N CA -0.018 53.118 53.050 0.142 0.000 0.875 103 N CB 1.286 39.710 38.487 -0.105 0.000 1.278 103 N HN -0.029 nan 8.380 nan 0.000 0.490 104 L N 0.968 122.330 121.223 0.233 0.000 2.312 104 L HA 0.481 4.819 4.340 -0.004 0.000 0.281 104 L C 0.517 177.434 176.870 0.078 0.000 1.070 104 L CA -0.369 54.547 54.840 0.127 0.000 0.805 104 L CB 1.017 43.049 42.059 -0.045 0.000 1.174 104 L HN 0.112 nan 8.230 nan 0.000 0.434 105 R N 2.983 123.488 120.500 0.008 0.000 2.512 105 R HA 0.469 4.806 4.340 -0.004 0.000 0.291 105 R C -1.651 174.562 176.300 -0.145 0.000 1.097 105 R CA -0.733 55.252 56.100 -0.191 0.000 0.940 105 R CB 1.084 31.115 30.300 -0.449 0.000 1.198 105 R HN 0.363 nan 8.270 nan 0.000 0.429 106 L N 3.466 124.579 121.223 -0.183 0.000 2.456 106 L HA 0.388 4.725 4.340 -0.004 0.000 0.257 106 L C 0.459 177.270 176.870 -0.099 0.000 1.162 106 L CA -0.317 54.442 54.840 -0.134 0.000 0.808 106 L CB 0.633 42.595 42.059 -0.162 0.000 1.136 106 L HN 0.670 nan 8.230 nan 0.000 0.466 107 M N 1.291 120.859 119.600 -0.054 0.000 2.250 107 M HA 0.158 4.635 4.480 -0.004 0.000 0.325 107 M C 0.389 176.667 176.300 -0.037 0.000 1.084 107 M CA -0.270 55.011 55.300 -0.031 0.000 1.161 107 M CB -0.682 31.920 32.600 0.002 0.000 1.481 107 M HN 0.651 nan 8.290 nan 0.000 0.449 108 A N 4.134 126.933 122.820 -0.036 0.000 2.511 108 A HA 0.394 4.711 4.320 -0.004 0.000 0.242 108 A C -2.054 175.541 177.584 0.018 0.000 1.069 108 A CA -0.926 51.089 52.037 -0.037 0.000 0.763 108 A CB -1.103 17.878 19.000 -0.032 0.000 1.001 108 A HN 0.543 nan 8.150 nan 0.000 0.498 109 P HA 0.128 nan 4.420 nan 0.000 0.266 109 P C -0.175 177.204 177.300 0.132 0.000 1.186 109 P CA 0.623 63.800 63.100 0.127 0.000 0.767 109 P CB 0.271 32.009 31.700 0.064 0.000 0.820 110 I N -3.097 117.587 120.570 0.191 0.000 3.445 110 I HA 0.547 4.714 4.170 -0.004 0.000 0.303 110 I C -0.204 176.039 176.117 0.210 0.000 1.129 110 I CA -1.257 60.142 61.300 0.166 0.000 0.989 110 I CB 1.537 39.611 38.000 0.123 0.000 1.314 110 I HN 0.178 nan 8.210 nan 0.000 0.488 111 S N 0.795 116.594 115.700 0.166 0.000 3.614 111 S HA -0.136 4.331 4.470 -0.004 0.000 0.360 111 S C -0.187 174.531 174.600 0.198 0.000 1.023 111 S CA 0.109 58.402 58.200 0.155 0.000 1.114 111 S CB -2.147 61.131 63.200 0.129 0.000 0.907 111 S HN 0.446 nan 8.310 nan 0.000 0.470 112 L N 1.757 123.120 121.223 0.234 0.000 2.453 112 L HA 0.381 4.718 4.340 -0.004 0.000 0.272 112 L C 0.691 177.679 176.870 0.196 0.000 1.182 112 L CA 1.243 56.253 54.840 0.284 0.000 0.858 112 L CB 0.355 42.612 42.059 0.331 0.000 1.120 112 L HN 0.587 nan 8.230 nan 0.000 0.474 113 Q N 1.392 121.287 119.800 0.159 0.000 2.522 113 Q HA 0.564 4.901 4.340 -0.004 0.000 0.285 113 Q C -1.646 174.365 176.000 0.018 0.000 0.982 113 Q CA -1.074 54.782 55.803 0.089 0.000 0.805 113 Q CB 1.543 30.322 28.738 0.067 0.000 1.457 113 Q HN 0.152 nan 8.270 nan 0.000 0.394 114 V N 2.399 122.305 119.914 -0.014 0.000 2.470 114 V HA 0.035 4.152 4.120 -0.004 0.000 0.276 114 V C 1.003 177.067 176.094 -0.051 0.000 1.040 114 V CA -0.068 62.179 62.300 -0.088 0.000 1.008 114 V CB 1.016 32.784 31.823 -0.092 0.000 0.990 114 V HN 0.796 nan 8.190 nan 0.000 0.477 115 V N 3.664 123.533 119.914 -0.074 0.000 2.446 115 V HA 0.022 4.140 4.120 -0.004 0.000 0.244 115 V C 0.524 176.632 176.094 0.024 0.000 1.039 115 V CA 1.353 63.621 62.300 -0.054 0.000 1.045 115 V CB -0.461 31.295 31.823 -0.111 0.000 0.681 115 V HN 0.991 nan 8.190 nan 0.000 0.459 116 H N -0.962 118.029 119.070 -0.132 0.000 3.184 116 H HA 0.477 5.031 4.556 -0.004 0.000 0.317 116 H C -1.413 173.853 175.328 -0.103 0.000 1.065 116 H CA -0.899 55.087 56.048 -0.104 0.000 1.462 116 H CB 1.191 30.887 29.762 -0.110 0.000 2.037 116 H HN -0.067 nan 8.280 nan 0.000 0.431 117 V N 4.114 123.841 119.914 -0.311 0.000 2.398 117 V HA 0.520 4.637 4.120 -0.004 0.000 0.286 117 V C 0.500 176.374 176.094 -0.367 0.000 1.026 117 V CA -0.690 61.441 62.300 -0.282 0.000 0.868 117 V CB 1.533 33.326 31.823 -0.050 0.000 0.982 117 V HN 0.768 nan 8.190 nan 0.000 0.443 118 E N 1.935 121.964 120.200 -0.284 0.000 2.672 118 E HA 0.371 4.718 4.350 -0.004 0.000 0.235 118 E C 1.058 177.639 176.600 -0.031 0.000 0.906 118 E CA 0.011 56.329 56.400 -0.137 0.000 0.973 118 E CB 0.818 30.458 29.700 -0.099 0.000 1.478 118 E HN 0.786 nan 8.360 nan 0.000 0.430 119 T N -2.235 112.328 114.554 0.014 0.000 2.978 119 T HA -0.034 4.313 4.350 -0.004 0.000 0.262 119 T C 0.966 175.527 174.700 -0.233 0.000 1.063 119 T CA 1.105 63.158 62.100 -0.078 0.000 1.140 119 T CB -0.168 68.661 68.868 -0.064 0.000 0.886 119 T HN 0.344 nan 8.240 nan 0.000 0.470 120 H N 0.011 119.092 119.070 0.018 0.000 3.058 120 H HA 0.534 5.087 4.556 -0.004 0.000 0.266 120 H C 0.344 175.669 175.328 -0.004 0.000 1.135 120 H CA -0.535 55.526 56.048 0.021 0.000 1.174 120 H CB 0.701 30.474 29.762 0.018 0.000 1.581 120 H HN 0.179 nan 8.280 nan 0.000 0.553 121 R N -0.187 120.347 120.500 0.057 0.000 2.774 121 R HA 0.659 4.996 4.340 -0.004 0.000 0.272 121 R C -1.540 174.708 176.300 -0.086 0.000 1.000 121 R CA -0.792 55.300 56.100 -0.014 0.000 0.906 121 R CB 2.687 32.971 30.300 -0.027 0.000 1.227 121 R HN 0.128 nan 8.270 nan 0.000 0.468 122 C N 1.419 120.636 119.300 -0.137 0.000 2.931 122 C HA 0.406 4.863 4.460 -0.004 0.000 0.370 122 C C -1.583 173.257 174.990 -0.250 0.000 1.071 122 C CA -0.724 58.139 59.018 -0.260 0.000 1.266 122 C CB 1.534 29.008 27.740 -0.443 0.000 1.691 122 C HN 0.840 nan 8.230 nan 0.000 0.511 123 N N 4.302 122.870 118.700 -0.220 0.000 2.425 123 N HA 0.720 5.458 4.740 -0.004 0.000 0.268 123 N C -1.106 174.276 175.510 -0.214 0.000 0.991 123 N CA -0.167 52.790 53.050 -0.156 0.000 0.931 123 N CB 0.696 39.114 38.487 -0.115 0.000 1.130 123 N HN 0.682 nan 8.380 nan 0.000 0.493 124 I N 1.382 121.822 120.570 -0.217 0.000 2.509 124 I HA 0.357 4.524 4.170 -0.004 0.000 0.293 124 I C 0.150 176.244 176.117 -0.038 0.000 1.020 124 I CA -0.651 60.532 61.300 -0.195 0.000 1.088 124 I CB 1.909 39.644 38.000 -0.442 0.000 1.267 124 I HN 0.514 nan 8.210 nan 0.000 0.430 125 S N 3.939 119.640 115.700 0.002 0.000 2.648 125 S HA 0.812 5.279 4.470 -0.004 0.000 0.305 125 S C -1.216 173.491 174.600 0.178 0.000 1.094 125 S CA -0.673 57.477 58.200 -0.082 0.000 0.983 125 S CB 1.740 64.870 63.200 -0.116 0.000 1.101 125 S HN 0.704 nan 8.310 nan 0.000 0.514 126 W N -0.456 120.898 121.300 0.090 0.000 3.038 126 W HA 0.835 5.492 4.660 -0.005 0.000 0.347 126 W C -1.330 175.243 176.519 0.090 0.000 1.219 126 W CA -0.923 56.486 57.345 0.107 0.000 1.142 126 W CB 0.566 30.117 29.460 0.151 0.000 1.484 126 W HN 0.646 nan 8.180 nan 0.000 0.586 127 E N 1.739 122.170 120.200 0.385 0.000 2.238 127 E HA 0.450 4.798 4.350 -0.004 0.000 0.267 127 E C -0.363 176.464 176.600 0.377 0.000 0.887 127 E CA -1.174 55.394 56.400 0.279 0.000 0.769 127 E CB 2.698 32.504 29.700 0.177 0.000 1.187 127 E HN 0.535 nan 8.360 nan 0.000 0.416 128 I N -1.058 119.725 120.570 0.355 0.000 2.581 128 I HA 0.314 4.481 4.170 -0.004 0.000 0.288 128 I C 0.670 176.900 176.117 0.188 0.000 1.047 128 I CA -0.288 61.195 61.300 0.306 0.000 1.374 128 I CB 1.562 39.763 38.000 0.336 0.000 1.423 128 I HN 0.366 nan 8.210 nan 0.000 0.549 129 S N 2.763 118.547 115.700 0.140 0.000 2.327 129 S HA 0.064 4.531 4.470 -0.004 0.000 0.157 129 S C 0.785 175.433 174.600 0.080 0.000 1.227 129 S CA 0.207 58.465 58.200 0.097 0.000 1.907 129 S CB -0.036 63.206 63.200 0.071 0.000 0.563 129 S HN 0.815 nan 8.310 nan 0.000 0.377 130 Q N 1.213 121.046 119.800 0.055 0.000 3.135 130 Q HA 0.540 4.877 4.340 -0.004 0.000 0.344 130 Q C -0.955 175.071 176.000 0.044 0.000 1.321 130 Q CA -0.432 55.394 55.803 0.039 0.000 1.050 130 Q CB 0.726 29.474 28.738 0.016 0.000 1.498 130 Q HN 0.455 nan 8.270 nan 0.000 0.503 131 A N 1.028 123.905 122.820 0.095 0.000 2.260 131 A HA 0.399 4.717 4.320 -0.004 0.000 0.314 131 A C 0.141 177.799 177.584 0.124 0.000 1.257 131 A CA -0.533 51.615 52.037 0.184 0.000 0.871 131 A CB 1.131 20.273 19.000 0.237 0.000 1.166 131 A HN 0.366 nan 8.150 nan 0.000 0.522 132 S N 1.670 117.350 115.700 -0.033 0.000 2.558 132 S HA -0.022 4.446 4.470 -0.004 0.000 0.293 132 S C 1.562 175.997 174.600 -0.275 0.000 1.292 132 S CA 0.264 58.287 58.200 -0.295 0.000 1.063 132 S CB 0.101 62.932 63.200 -0.616 0.000 0.831 132 S HN 0.890 nan 8.310 nan 0.000 0.499 133 H N 4.454 123.373 119.070 -0.252 0.000 2.518 133 H HA -0.111 4.443 4.556 -0.004 0.000 0.289 133 H C 1.238 176.463 175.328 -0.170 0.000 1.051 133 H CA 1.520 57.455 56.048 -0.188 0.000 1.280 133 H CB -0.690 28.936 29.762 -0.226 0.000 1.380 133 H HN 0.892 nan 8.280 nan 0.000 0.566 134 Y N 0.292 120.111 120.300 -0.802 0.000 2.333 134 Y HA -0.164 4.384 4.550 -0.003 0.000 0.290 134 Y C 1.615 177.393 175.900 -0.202 0.000 1.144 134 Y CA 0.464 58.244 58.100 -0.533 0.000 1.228 134 Y CB -0.167 37.970 38.460 -0.538 0.000 0.985 134 Y HN 0.086 nan 8.280 nan 0.000 0.542 135 F N -0.290 119.742 119.950 0.136 0.000 2.558 135 F HA -0.052 4.472 4.527 -0.005 0.000 0.298 135 F C 1.636 177.408 175.800 -0.047 0.000 1.119 135 F CA 0.433 58.498 58.000 0.109 0.000 1.451 135 F CB -0.796 38.248 39.000 0.073 0.000 1.091 135 F HN 0.066 nan 8.300 nan 0.000 0.563 136 E N 0.738 120.980 120.200 0.071 0.000 3.425 136 E HA -0.405 3.942 4.350 -0.004 0.000 0.407 136 E C 1.263 177.809 176.600 -0.091 0.000 1.572 136 E CA 2.209 58.565 56.400 -0.074 0.000 1.556 136 E CB -0.949 28.611 29.700 -0.232 0.000 1.586 136 E HN 0.330 nan 8.360 nan 0.000 0.451 137 R N -0.069 120.262 120.500 -0.281 0.000 2.334 137 R HA 0.082 4.419 4.340 -0.004 0.000 0.216 137 R C 0.331 176.620 176.300 -0.019 0.000 0.905 137 R CA 0.106 56.147 56.100 -0.098 0.000 1.064 137 R CB 0.008 30.282 30.300 -0.044 0.000 1.046 137 R HN 0.280 nan 8.270 nan 0.000 0.508 138 H N 1.097 120.231 119.070 0.107 0.000 2.966 138 H HA 0.189 4.742 4.556 -0.004 0.000 0.217 138 H C -0.063 175.245 175.328 -0.033 0.000 1.906 138 H CA 0.345 56.424 56.048 0.051 0.000 1.351 138 H CB -0.567 29.238 29.762 0.071 0.000 1.722 138 H HN 0.061 nan 8.280 nan 0.000 0.562 139 L N 0.081 121.332 121.223 0.046 0.000 2.303 139 L HA 0.502 4.839 4.340 -0.004 0.000 0.256 139 L C 0.224 177.060 176.870 -0.056 0.000 1.034 139 L CA -0.836 53.936 54.840 -0.113 0.000 0.832 139 L CB 2.780 44.774 42.059 -0.108 0.000 1.403 139 L HN 0.187 nan 8.230 nan 0.000 0.419 140 E N 0.061 120.139 120.200 -0.204 0.000 2.408 140 E HA 0.636 4.983 4.350 -0.004 0.000 0.275 140 E C -1.907 174.635 176.600 -0.097 0.000 0.935 140 E CA -0.597 55.793 56.400 -0.016 0.000 0.775 140 E CB 3.053 32.707 29.700 -0.077 0.000 1.277 140 E HN 0.212 nan 8.360 nan 0.000 0.455 141 F N 0.511 120.607 119.950 0.243 0.000 2.613 141 F HA 0.428 4.953 4.527 -0.004 0.000 0.314 141 F C -0.202 175.678 175.800 0.133 0.000 1.075 141 F CA -0.631 57.507 58.000 0.231 0.000 0.945 141 F CB 2.213 41.327 39.000 0.190 0.000 1.310 141 F HN 0.259 nan 8.300 nan 0.000 0.467 142 E N 0.835 121.050 120.200 0.024 0.000 2.272 142 E HA 0.798 5.146 4.350 -0.004 0.000 0.269 142 E C -1.495 175.056 176.600 -0.083 0.000 0.877 142 E CA -0.795 55.494 56.400 -0.185 0.000 0.755 142 E CB 2.369 31.612 29.700 -0.763 0.000 1.192 142 E HN 0.724 nan 8.360 nan 0.000 0.422 143 A N 2.998 125.852 122.820 0.056 0.000 2.435 143 A HA 0.935 5.252 4.320 -0.004 0.000 0.296 143 A C -1.179 176.432 177.584 0.045 0.000 1.147 143 A CA -0.833 51.222 52.037 0.030 0.000 0.775 143 A CB 1.357 20.414 19.000 0.095 0.000 1.340 143 A HN 0.682 nan 8.150 nan 0.000 0.427 144 R N -0.754 119.656 120.500 -0.150 0.000 2.680 144 R HA 0.719 5.057 4.340 -0.004 0.000 0.269 144 R C -1.514 174.840 176.300 0.091 0.000 1.026 144 R CA -0.546 55.524 56.100 -0.050 0.000 0.889 144 R CB 1.380 31.560 30.300 -0.200 0.000 1.241 144 R HN 0.419 nan 8.270 nan 0.000 0.463 145 T N 2.304 116.971 114.554 0.188 0.000 2.792 145 T HA 0.352 4.699 4.350 -0.004 0.000 0.280 145 T C -0.956 173.756 174.700 0.020 0.000 0.990 145 T CA -0.700 61.543 62.100 0.237 0.000 0.960 145 T CB 1.279 70.303 68.868 0.260 0.000 0.939 145 T HN 0.441 nan 8.240 nan 0.000 0.439 146 L N 4.678 125.746 121.223 -0.259 0.000 2.283 146 L HA 0.505 4.843 4.340 -0.004 0.000 0.287 146 L C 0.433 177.179 176.870 -0.208 0.000 1.073 146 L CA 0.143 54.620 54.840 -0.605 0.000 0.822 146 L CB 0.200 41.372 42.059 -1.479 0.000 1.186 146 L HN 0.754 nan 8.230 nan 0.000 0.436 147 S N 4.137 119.781 115.700 -0.094 0.000 2.593 147 S HA 0.629 5.096 4.470 -0.004 0.000 0.297 147 S C -1.917 172.537 174.600 -0.244 0.000 1.112 147 S CA -1.250 56.905 58.200 -0.076 0.000 1.043 147 S CB 1.384 64.678 63.200 0.157 0.000 1.054 147 S HN 0.522 nan 8.310 nan 0.000 0.516 148 P HA 0.033 nan 4.420 nan 0.000 0.219 148 P C 1.511 178.614 177.300 -0.329 0.000 1.146 148 P CA 1.397 64.302 63.100 -0.325 0.000 0.808 148 P CB -0.330 31.174 31.700 -0.326 0.000 0.779 149 G N -2.525 106.007 108.800 -0.446 0.000 2.534 149 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.217 149 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.217 149 G C 0.192 174.661 174.900 -0.717 0.000 1.128 149 G CA 0.523 45.222 45.100 -0.669 0.000 0.784 149 G HN 0.367 nan 8.290 nan 0.000 0.542 150 H N -1.894 117.091 119.070 -0.141 0.000 2.907 150 H HA 0.555 5.109 4.556 -0.004 0.000 0.361 150 H C -0.199 175.013 175.328 -0.193 0.000 1.194 150 H CA -0.528 55.440 56.048 -0.135 0.000 1.152 150 H CB 1.617 31.315 29.762 -0.107 0.000 1.867 150 H HN 0.081 nan 8.280 nan 0.000 0.561 151 T N -2.735 111.815 114.554 -0.006 0.000 2.927 151 T HA 0.081 4.428 4.350 -0.004 0.000 0.281 151 T C 0.695 175.341 174.700 -0.091 0.000 0.998 151 T CA -0.845 61.199 62.100 -0.093 0.000 1.019 151 T CB 0.782 69.644 68.868 -0.011 0.000 1.061 151 T HN 0.681 nan 8.240 nan 0.000 0.518 152 W N 0.548 121.792 121.300 -0.093 0.000 2.318 152 W HA -0.092 4.566 4.660 -0.004 0.000 0.313 152 W C 2.355 178.776 176.519 -0.162 0.000 1.221 152 W CA 1.120 58.361 57.345 -0.173 0.000 1.266 152 W CB -0.278 29.042 29.460 -0.234 0.000 1.150 152 W HN 0.762 nan 8.180 nan 0.000 0.496 153 E N 0.197 120.472 120.200 0.124 0.000 2.118 153 E HA -0.205 4.142 4.350 -0.004 0.000 0.195 153 E C 1.556 178.167 176.600 0.019 0.000 0.992 153 E CA 1.577 58.007 56.400 0.051 0.000 0.804 153 E CB -0.478 29.246 29.700 0.041 0.000 0.741 153 E HN 0.397 nan 8.360 nan 0.000 0.458 154 E N 0.066 120.269 120.200 0.005 0.000 2.482 154 E HA 0.116 4.464 4.350 -0.004 0.000 0.196 154 E C 0.017 176.575 176.600 -0.070 0.000 1.047 154 E CA 0.190 56.566 56.400 -0.040 0.000 0.869 154 E CB 0.238 29.908 29.700 -0.051 0.000 0.836 154 E HN 0.124 nan 8.360 nan 0.000 0.520 155 A N 2.916 125.719 122.820 -0.029 0.000 2.362 155 A HA 0.294 4.611 4.320 -0.004 0.000 0.276 155 A C -2.240 175.336 177.584 -0.014 0.000 1.153 155 A CA -1.463 50.560 52.037 -0.023 0.000 0.813 155 A CB -0.019 18.993 19.000 0.020 0.000 1.081 155 A HN -0.104 nan 8.150 nan 0.000 0.507 156 P HA 0.141 nan 4.420 nan 0.000 0.266 156 P C -0.628 176.688 177.300 0.026 0.000 1.195 156 P CA 0.117 63.220 63.100 0.005 0.000 0.768 156 P CB 0.329 32.034 31.700 0.009 0.000 0.838 157 L N 3.321 124.562 121.223 0.030 0.000 2.360 157 L HA 0.202 4.540 4.340 -0.004 0.000 0.276 157 L C 0.328 177.230 176.870 0.052 0.000 1.121 157 L CA -0.292 54.573 54.840 0.042 0.000 0.845 157 L CB -0.054 42.016 42.059 0.019 0.000 1.143 157 L HN 0.188 nan 8.230 nan 0.000 0.452 158 L N 3.869 125.136 121.223 0.074 0.000 2.255 158 L HA 0.311 4.648 4.340 -0.004 0.000 0.289 158 L C 0.229 177.155 176.870 0.093 0.000 1.046 158 L CA -0.299 54.597 54.840 0.094 0.000 0.816 158 L CB 0.892 43.036 42.059 0.142 0.000 1.197 158 L HN 0.524 nan 8.230 nan 0.000 0.427 159 T N 5.111 119.718 114.554 0.088 0.000 2.780 159 T HA 0.455 4.802 4.350 -0.004 0.000 0.294 159 T C 0.102 174.878 174.700 0.126 0.000 0.949 159 T CA -0.084 62.081 62.100 0.108 0.000 1.074 159 T CB 0.523 69.448 68.868 0.095 0.000 0.910 159 T HN 0.328 nan 8.240 nan 0.000 0.501 160 L N 4.649 125.980 121.223 0.181 0.000 2.366 160 L HA 0.378 4.716 4.340 -0.004 0.000 0.266 160 L C 0.767 177.760 176.870 0.205 0.000 1.010 160 L CA -0.512 54.434 54.840 0.178 0.000 0.879 160 L CB 0.915 43.102 42.059 0.213 0.000 1.228 160 L HN 0.508 nan 8.230 nan 0.000 0.439 161 K N 4.379 124.860 120.400 0.135 0.000 3.277 161 K HA 0.100 4.418 4.320 -0.004 0.000 0.280 161 K C -0.140 176.524 176.600 0.107 0.000 1.182 161 K CA -0.068 56.288 56.287 0.115 0.000 1.219 161 K CB -0.040 32.508 32.500 0.080 0.000 1.373 161 K HN 0.529 nan 8.250 nan 0.000 0.392 162 Q N -0.933 118.956 119.800 0.149 0.000 2.702 162 Q HA 0.173 4.511 4.340 -0.004 0.000 0.289 162 Q C -1.476 174.663 176.000 0.233 0.000 0.923 162 Q CA -1.054 54.832 55.803 0.138 0.000 0.787 162 Q CB 0.761 29.542 28.738 0.073 0.000 1.476 162 Q HN -0.053 nan 8.270 nan 0.000 0.402 163 K N 1.293 121.819 120.400 0.210 0.000 2.278 163 K HA 0.126 4.444 4.320 -0.004 0.000 0.289 163 K C -0.970 175.668 176.600 0.063 0.000 1.080 163 K CA 0.318 56.782 56.287 0.295 0.000 0.934 163 K CB 0.418 33.059 32.500 0.234 0.000 1.093 163 K HN 0.601 nan 8.250 nan 0.000 0.459 164 Q N 3.614 123.337 119.800 -0.128 0.000 2.274 164 Q HA 0.140 4.478 4.340 -0.004 0.000 0.268 164 Q C -1.093 174.432 176.000 -0.792 0.000 1.015 164 Q CA -0.385 55.148 55.803 -0.451 0.000 0.775 164 Q CB 1.549 29.974 28.738 -0.522 0.000 1.256 164 Q HN 0.581 nan 8.270 nan 0.000 0.442 165 E N 4.949 124.649 120.200 -0.833 0.000 2.499 165 E HA 0.179 4.526 4.350 -0.004 0.000 0.207 165 E C -1.155 174.490 176.600 -1.592 0.000 1.034 165 E CA -0.143 55.462 56.400 -1.325 0.000 1.098 165 E CB 0.578 29.875 29.700 -0.671 0.000 1.148 165 E HN 0.473 nan 8.360 nan 0.000 0.447 166 W N -0.151 120.265 121.300 -1.472 0.000 3.059 166 W HA 0.576 5.233 4.660 -0.004 0.000 0.329 166 W C -2.032 174.207 176.519 -0.466 0.000 1.246 166 W CA -0.992 55.740 57.345 -1.023 0.000 1.190 166 W CB 0.456 29.597 29.460 -0.532 0.000 1.423 166 W HN -0.171 nan 8.180 nan 0.000 0.571 167 I N 2.028 122.673 120.570 0.124 0.000 2.722 167 I HA 0.473 4.640 4.170 -0.004 0.000 0.295 167 I C -1.234 175.033 176.117 0.249 0.000 1.161 167 I CA -0.417 60.985 61.300 0.170 0.000 1.032 167 I CB 1.988 40.135 38.000 0.244 0.000 1.244 167 I HN 0.672 nan 8.210 nan 0.000 0.421 168 C N 8.399 127.872 119.300 0.289 0.000 2.251 168 C HA 0.531 4.988 4.460 -0.004 0.000 0.323 168 C C -0.174 174.854 174.990 0.064 0.000 1.241 168 C CA -0.694 58.414 59.018 0.149 0.000 1.601 168 C CB -0.800 27.052 27.740 0.188 0.000 2.251 168 C HN 0.613 nan 8.230 nan 0.000 0.488 169 L N 7.168 128.380 121.223 -0.019 0.000 2.313 169 L HA 0.427 4.765 4.340 -0.004 0.000 0.282 169 L C 0.515 177.380 176.870 -0.008 0.000 1.092 169 L CA 0.287 55.119 54.840 -0.014 0.000 0.831 169 L CB 0.350 42.375 42.059 -0.056 0.000 1.159 169 L HN 0.631 nan 8.230 nan 0.000 0.442 170 E N 1.160 121.372 120.200 0.021 0.000 2.259 170 E HA 0.339 4.687 4.350 -0.004 0.000 0.257 170 E C 0.285 176.909 176.600 0.040 0.000 0.998 170 E CA -0.585 55.834 56.400 0.033 0.000 0.866 170 E CB 1.287 31.012 29.700 0.041 0.000 1.220 170 E HN 0.566 nan 8.360 nan 0.000 0.415 171 T N 0.023 114.617 114.554 0.067 0.000 4.039 171 T HA -0.172 4.175 4.350 -0.004 0.000 0.352 171 T C 0.188 174.944 174.700 0.094 0.000 0.756 171 T CA 0.471 62.623 62.100 0.087 0.000 1.923 171 T CB -1.750 67.156 68.868 0.064 0.000 1.848 171 T HN 0.277 nan 8.240 nan 0.000 0.835 172 L N 0.186 121.467 121.223 0.096 0.000 2.387 172 L HA 0.547 4.884 4.340 -0.004 0.000 0.266 172 L C 0.972 177.907 176.870 0.107 0.000 1.059 172 L CA -0.778 54.103 54.840 0.069 0.000 0.801 172 L CB 1.159 43.187 42.059 -0.052 0.000 1.223 172 L HN 0.123 nan 8.230 nan 0.000 0.456 173 T N 1.625 116.274 114.554 0.158 0.000 2.795 173 T HA 0.343 4.690 4.350 -0.004 0.000 0.282 173 T C -2.438 172.229 174.700 -0.055 0.000 0.980 173 T CA -1.219 60.901 62.100 0.035 0.000 1.012 173 T CB 1.631 70.542 68.868 0.072 0.000 0.936 173 T HN 0.274 nan 8.240 nan 0.000 0.457 174 P HA 0.083 nan 4.420 nan 0.000 0.267 174 P C 0.219 177.464 177.300 -0.093 0.000 1.201 174 P CA 0.294 63.273 63.100 -0.202 0.000 0.775 174 P CB 0.210 31.773 31.700 -0.228 0.000 0.854 175 D N -0.644 119.718 120.400 -0.064 0.000 2.708 175 D HA -0.146 4.491 4.640 -0.004 0.000 0.236 175 D C -0.967 175.271 176.300 -0.104 0.000 1.146 175 D CA 1.213 55.175 54.000 -0.063 0.000 0.662 175 D CB -1.448 39.316 40.800 -0.060 0.000 1.059 175 D HN 0.234 nan 8.370 nan 0.000 0.428 176 T N 1.255 115.734 114.554 -0.125 0.000 2.861 176 T HA 0.332 4.679 4.350 -0.004 0.000 0.287 176 T C -0.264 174.171 174.700 -0.442 0.000 1.003 176 T CA -0.814 61.099 62.100 -0.313 0.000 0.977 176 T CB 1.968 70.587 68.868 -0.415 0.000 0.996 176 T HN -0.060 nan 8.240 nan 0.000 0.448 177 Q N 2.688 122.194 119.800 -0.490 0.000 2.295 177 Q HA 0.307 4.644 4.340 -0.004 0.000 0.259 177 Q C -1.091 174.470 176.000 -0.731 0.000 0.976 177 Q CA 0.153 55.672 55.803 -0.473 0.000 0.923 177 Q CB 0.805 29.360 28.738 -0.304 0.000 1.185 177 Q HN 0.632 nan 8.270 nan 0.000 0.410 178 Y N 0.351 120.292 120.300 -0.599 0.000 2.587 178 Y HA 0.376 4.924 4.550 -0.004 0.000 0.337 178 Y C 0.358 175.991 175.900 -0.445 0.000 1.065 178 Y CA -0.885 56.854 58.100 -0.602 0.000 1.126 178 Y CB 1.785 39.732 38.460 -0.855 0.000 1.279 178 Y HN 0.446 nan 8.280 nan 0.000 0.489 179 E N 1.068 121.260 120.200 -0.013 0.000 2.299 179 E HA 0.494 4.841 4.350 -0.004 0.000 0.265 179 E C -1.909 174.996 176.600 0.508 0.000 0.911 179 E CA -0.940 55.596 56.400 0.227 0.000 0.789 179 E CB 2.944 32.751 29.700 0.177 0.000 1.246 179 E HN 0.418 nan 8.360 nan 0.000 0.427 180 F N 0.976 121.217 119.950 0.485 0.000 2.588 180 F HA 0.404 4.929 4.527 -0.004 0.000 0.310 180 F C -1.268 174.705 175.800 0.289 0.000 1.082 180 F CA -0.271 57.982 58.000 0.423 0.000 0.929 180 F CB 1.889 41.123 39.000 0.390 0.000 1.254 180 F HN 0.319 nan 8.300 nan 0.000 0.455 181 Q N 3.511 122.776 119.800 -0.893 0.000 2.379 181 Q HA 0.735 5.073 4.340 -0.004 0.000 0.278 181 Q C -2.010 173.489 176.000 -0.834 0.000 1.068 181 Q CA -1.034 54.326 55.803 -0.738 0.000 0.816 181 Q CB 3.210 31.462 28.738 -0.809 0.000 1.387 181 Q HN 0.679 nan 8.270 nan 0.000 0.413 182 V N 2.084 121.777 119.914 -0.368 0.000 3.049 182 V HA 0.793 4.910 4.120 -0.004 0.000 0.309 182 V C -1.778 174.178 176.094 -0.230 0.000 1.148 182 V CA -0.442 61.648 62.300 -0.351 0.000 0.990 182 V CB 2.347 33.615 31.823 -0.925 0.000 1.039 182 V HN 0.877 nan 8.190 nan 0.000 0.430 183 R N 3.610 123.887 120.500 -0.372 0.000 2.799 183 R HA 0.940 5.277 4.340 -0.004 0.000 0.270 183 R C -2.027 174.173 176.300 -0.168 0.000 1.010 183 R CA -0.763 55.088 56.100 -0.415 0.000 0.916 183 R CB 2.167 31.913 30.300 -0.925 0.000 1.228 183 R HN 0.536 nan 8.270 nan 0.000 0.469 184 V N -0.638 119.200 119.914 -0.126 0.000 3.040 184 V HA 0.693 4.811 4.120 -0.004 0.000 0.312 184 V C -0.757 175.152 176.094 -0.308 0.000 1.115 184 V CA -1.038 61.036 62.300 -0.376 0.000 0.998 184 V CB 2.002 33.478 31.823 -0.577 0.000 1.042 184 V HN 0.852 nan 8.190 nan 0.000 0.433 185 K N 2.119 122.164 120.400 -0.592 0.000 2.550 185 K HA 0.577 4.895 4.320 -0.004 0.000 0.252 185 K C -3.122 173.083 176.600 -0.659 0.000 0.943 185 K CA -1.707 54.135 56.287 -0.742 0.000 0.806 185 K CB 3.079 34.769 32.500 -1.350 0.000 1.289 185 K HN 0.476 nan 8.250 nan 0.000 0.435 186 P HA 0.080 nan 4.420 nan 0.000 0.271 186 P C 0.390 177.427 177.300 -0.438 0.000 1.218 186 P CA -0.225 62.464 63.100 -0.686 0.000 0.780 186 P CB 0.616 31.725 31.700 -0.985 0.000 0.901 187 L N 0.232 121.292 121.223 -0.273 0.000 2.291 187 L HA -0.076 4.261 4.340 -0.004 0.000 0.214 187 L C 1.511 178.295 176.870 -0.144 0.000 1.120 187 L CA 1.009 55.736 54.840 -0.188 0.000 0.799 187 L CB -0.433 41.567 42.059 -0.099 0.000 0.925 187 L HN 0.507 nan 8.230 nan 0.000 0.446 188 Q N 0.624 120.371 119.800 -0.088 0.000 2.288 188 Q HA 0.448 4.785 4.340 -0.004 0.000 0.254 188 Q C -0.231 175.752 176.000 -0.028 0.000 0.932 188 Q CA 0.432 56.236 55.803 0.001 0.000 0.902 188 Q CB 1.170 30.015 28.738 0.179 0.000 1.203 188 Q HN 0.196 nan 8.270 nan 0.000 0.415 189 G N 2.519 111.295 108.800 -0.039 0.000 2.742 189 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.686 189 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.686 189 G C -0.217 174.594 174.900 -0.148 0.000 1.220 189 G CA -0.106 44.967 45.100 -0.044 0.000 0.783 189 G HN 0.770 nan 8.290 nan 0.000 0.646 190 E N 0.178 120.228 120.200 -0.250 0.000 2.158 190 E HA 0.115 4.462 4.350 -0.004 0.000 0.191 190 E C 1.156 177.347 176.600 -0.682 0.000 0.982 190 E CA 0.983 57.050 56.400 -0.555 0.000 0.823 190 E CB -0.005 29.195 29.700 -0.834 0.000 0.766 190 E HN 0.483 nan 8.360 nan 0.000 0.468 191 F N 0.193 120.142 119.950 -0.003 0.000 2.683 191 F HA 0.240 4.764 4.527 -0.005 0.000 0.306 191 F C 0.411 176.297 175.800 0.144 0.000 1.102 191 F CA -0.338 57.695 58.000 0.056 0.000 1.244 191 F CB 0.536 39.559 39.000 0.037 0.000 1.029 191 F HN -0.288 nan 8.300 nan 0.000 0.545 192 T N 1.872 116.511 114.554 0.142 0.000 2.934 192 T HA 0.266 4.613 4.350 -0.004 0.000 0.306 192 T C 0.608 175.253 174.700 -0.092 0.000 1.042 192 T CA 0.548 62.666 62.100 0.031 0.000 1.145 192 T CB 0.367 69.166 68.868 -0.114 0.000 0.982 192 T HN 0.331 nan 8.240 nan 0.000 0.544 193 T N 0.362 114.796 114.554 -0.199 0.000 2.916 193 T HA 0.507 4.855 4.350 -0.004 0.000 0.292 193 T C -0.312 174.153 174.700 -0.391 0.000 1.064 193 T CA -1.168 60.752 62.100 -0.300 0.000 1.011 193 T CB 0.741 69.428 68.868 -0.301 0.000 1.152 193 T HN 0.627 nan 8.240 nan 0.000 0.510 194 W N 2.215 123.334 121.300 -0.302 0.000 2.364 194 W HA 0.279 4.937 4.660 -0.004 0.000 0.343 194 W C 1.562 177.840 176.519 -0.403 0.000 1.237 194 W CA 0.178 57.299 57.345 -0.373 0.000 1.319 194 W CB 0.371 29.583 29.460 -0.413 0.000 1.179 194 W HN 0.952 nan 8.180 nan 0.000 0.578 195 S N 3.440 119.078 115.700 -0.104 0.000 2.596 195 S HA 0.367 4.835 4.470 -0.004 0.000 0.260 195 S C -2.202 172.253 174.600 -0.242 0.000 1.336 195 S CA -1.349 56.740 58.200 -0.186 0.000 0.993 195 S CB 0.635 63.733 63.200 -0.170 0.000 0.923 195 S HN 0.169 nan 8.310 nan 0.000 0.567 196 P HA 0.131 nan 4.420 nan 0.000 0.269 196 P C -0.668 176.483 177.300 -0.248 0.000 1.215 196 P CA -0.321 62.661 63.100 -0.197 0.000 0.780 196 P CB 0.154 31.798 31.700 -0.092 0.000 0.898 197 W N 1.070 122.244 121.300 -0.210 0.000 2.209 197 W HA 0.086 4.744 4.660 -0.004 0.000 0.344 197 W C 1.173 177.550 176.519 -0.236 0.000 1.285 197 W CA 0.087 57.263 57.345 -0.283 0.000 1.267 197 W CB -0.131 29.096 29.460 -0.388 0.000 1.167 197 W HN 0.322 nan 8.180 nan 0.000 0.574 198 S N 2.312 118.041 115.700 0.047 0.000 2.589 198 S HA 0.099 4.566 4.470 -0.004 0.000 0.265 198 S C 0.077 174.664 174.600 -0.022 0.000 1.342 198 S CA -1.028 57.172 58.200 0.000 0.000 1.005 198 S CB 0.686 63.880 63.200 -0.010 0.000 0.909 198 S HN 0.438 nan 8.310 nan 0.000 0.555 199 Q N 2.217 122.020 119.800 0.005 0.000 2.269 199 Q HA 0.160 4.498 4.340 -0.004 0.000 0.300 199 Q C -2.111 173.904 176.000 0.026 0.000 1.070 199 Q CA -1.201 54.607 55.803 0.010 0.000 0.957 199 Q CB -0.429 28.337 28.738 0.047 0.000 1.131 199 Q HN 0.536 nan 8.270 nan 0.000 0.377 200 P HA -0.039 nan 4.420 nan 0.000 0.264 200 P C -0.438 176.997 177.300 0.225 0.000 1.193 200 P CA -0.206 62.974 63.100 0.132 0.000 0.763 200 P CB 0.411 32.265 31.700 0.257 0.000 0.810 201 L N 3.827 125.244 121.223 0.322 0.000 2.255 201 L HA 0.555 4.893 4.340 -0.004 0.000 0.289 201 L C -0.147 176.976 176.870 0.421 0.000 1.046 201 L CA -0.609 54.442 54.840 0.351 0.000 0.816 201 L CB 0.484 42.779 42.059 0.394 0.000 1.197 201 L HN 0.409 nan 8.230 nan 0.000 0.427 202 A N 5.669 128.672 122.820 0.304 0.000 2.363 202 A HA 0.674 4.991 4.320 -0.004 0.000 0.270 202 A C -0.691 177.089 177.584 0.328 0.000 1.121 202 A CA -0.213 51.969 52.037 0.242 0.000 0.800 202 A CB -0.073 19.004 19.000 0.128 0.000 1.052 202 A HN 0.856 nan 8.150 nan 0.000 0.493 203 F N 0.150 120.181 119.950 0.135 0.000 2.741 203 F HA 0.804 5.328 4.527 -0.004 0.000 0.313 203 F C -0.863 175.012 175.800 0.125 0.000 1.153 203 F CA -1.104 56.964 58.000 0.114 0.000 0.931 203 F CB 1.457 40.522 39.000 0.108 0.000 1.335 203 F HN 0.598 nan 8.300 nan 0.000 0.460 204 R N 1.643 122.257 120.500 0.191 0.000 2.574 204 R HA 0.447 4.784 4.340 -0.004 0.000 0.288 204 R C -1.100 175.329 176.300 0.215 0.000 1.004 204 R CA -0.447 55.690 56.100 0.063 0.000 0.895 204 R CB 2.170 32.474 30.300 0.007 0.000 1.191 204 R HN 1.049 nan 8.270 nan 0.000 0.444 205 T N 1.166 115.846 114.554 0.210 0.000 2.900 205 T HA 0.156 4.503 4.350 -0.004 0.000 0.307 205 T C 0.366 175.105 174.700 0.065 0.000 1.065 205 T CA -0.499 61.704 62.100 0.171 0.000 1.105 205 T CB 0.801 69.768 68.868 0.165 0.000 0.979 205 T HN 0.387 nan 8.240 nan 0.000 0.544 206 K N 2.890 123.310 120.400 0.035 0.000 2.469 206 K HA 0.150 4.468 4.320 -0.004 0.000 0.274 206 K C -2.175 174.418 176.600 -0.012 0.000 0.983 206 K CA -1.139 55.156 56.287 0.012 0.000 0.974 206 K CB -0.141 32.365 32.500 0.010 0.000 0.913 206 K HN 0.451 nan 8.250 nan 0.000 0.493 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 207 P CB 0.000 31.695 31.700 -0.008 0.000 0.726