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 1i3r_1_G DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA QFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVNKANL DVMKERSNNT PDANVAPEVT VLSRSPVNLG DATA SEQUENCE EPNILIcFID KFSPPVVNVT WLRNGRPVTE GVSETVFLPR DDHLFRKFHY DATA SEQUENCE LTFLPSTDDF YDcEVDHWGL EEPLRKHWEF EE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.117 176.117 -0.001 0.000 1.063 1 I CA 0.000 61.304 61.300 0.006 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 K N 3.142 123.537 120.400 -0.009 0.000 2.499 2 K HA 0.251 4.570 4.320 -0.001 0.000 0.215 2 K C -0.515 176.055 176.600 -0.051 0.000 1.041 2 K CA -0.086 56.184 56.287 -0.029 0.000 1.031 2 K CB 0.628 33.105 32.500 -0.038 0.000 1.479 2 K HN -0.065 nan 8.250 nan 0.000 0.518 3 E N 3.468 123.648 120.200 -0.034 0.000 2.206 3 E HA 0.106 4.456 4.350 -0.001 0.000 0.244 3 E C -0.975 175.548 176.600 -0.128 0.000 1.055 3 E CA -0.085 56.291 56.400 -0.041 0.000 0.970 3 E CB 0.801 30.556 29.700 0.092 0.000 1.256 3 E HN 0.545 nan 8.360 nan 0.000 0.456 4 E N 2.186 122.198 120.200 -0.313 0.000 2.156 4 E HA 0.375 4.725 4.350 -0.001 0.000 0.279 4 E C -0.133 176.118 176.600 -0.581 0.000 0.965 4 E CA -0.454 55.774 56.400 -0.288 0.000 0.789 4 E CB 1.577 31.164 29.700 -0.189 0.000 1.098 4 E HN 0.313 nan 8.360 nan 0.000 0.397 5 H N 0.625 119.650 119.070 -0.075 0.000 3.008 5 H HA 0.444 4.999 4.556 -0.001 0.000 0.354 5 H C -0.816 174.406 175.328 -0.176 0.000 1.252 5 H CA -0.699 55.242 56.048 -0.178 0.000 1.117 5 H CB 2.490 32.163 29.762 -0.148 0.000 1.857 5 H HN 0.360 nan 8.280 nan 0.000 0.547 6 T N 2.146 116.612 114.554 -0.147 0.000 2.881 6 T HA 0.525 4.875 4.350 -0.001 0.000 0.290 6 T C 0.032 174.644 174.700 -0.147 0.000 1.000 6 T CA -0.538 61.488 62.100 -0.124 0.000 0.978 6 T CB 1.130 69.922 68.868 -0.126 0.000 0.997 6 T HN 0.276 nan 8.240 nan 0.000 0.443 7 I N 3.771 124.308 120.570 -0.056 0.000 2.465 7 I HA 0.561 4.730 4.170 -0.001 0.000 0.291 7 I C -0.776 175.255 176.117 -0.144 0.000 1.014 7 I CA -0.915 60.373 61.300 -0.021 0.000 1.093 7 I CB 1.789 39.844 38.000 0.091 0.000 1.267 7 I HN 0.442 nan 8.210 nan 0.000 0.431 8 I N 5.323 125.752 120.570 -0.234 0.000 2.582 8 I HA 0.315 4.485 4.170 -0.001 0.000 0.292 8 I C -0.595 175.156 176.117 -0.610 0.000 1.066 8 I CA -0.639 60.462 61.300 -0.332 0.000 1.053 8 I CB 2.244 40.113 38.000 -0.218 0.000 1.241 8 I HN 0.549 nan 8.210 nan 0.000 0.421 9 Q N 5.127 124.527 119.800 -0.667 0.000 2.347 9 Q HA 0.720 5.060 4.340 -0.001 0.000 0.262 9 Q C -1.312 174.386 176.000 -0.504 0.000 0.980 9 Q CA -0.598 54.687 55.803 -0.864 0.000 0.867 9 Q CB 1.725 30.001 28.738 -0.769 0.000 1.242 9 Q HN 0.809 nan 8.270 nan 0.000 0.453 10 A N 4.802 127.338 122.820 -0.473 0.000 2.331 10 A HA 0.596 4.915 4.320 -0.001 0.000 0.320 10 A C -1.199 176.263 177.584 -0.204 0.000 1.138 10 A CA -0.601 51.297 52.037 -0.233 0.000 0.790 10 A CB 1.235 20.172 19.000 -0.104 0.000 1.206 10 A HN 0.823 nan 8.150 nan 0.000 0.470 11 Q N 1.020 120.806 119.800 -0.024 0.000 2.418 11 Q HA 0.822 5.161 4.340 -0.001 0.000 0.282 11 Q C -1.432 174.718 176.000 0.251 0.000 1.044 11 Q CA -0.766 55.076 55.803 0.065 0.000 0.813 11 Q CB 2.048 30.862 28.738 0.127 0.000 1.428 11 Q HN 1.197 nan 8.270 nan 0.000 0.402 12 F N -0.905 119.159 119.950 0.191 0.000 2.713 12 F HA 0.780 5.307 4.527 -0.001 0.000 0.311 12 F C -2.393 173.545 175.800 0.229 0.000 1.141 12 F CA -1.247 56.865 58.000 0.186 0.000 0.939 12 F CB 1.386 40.484 39.000 0.163 0.000 1.325 12 F HN 0.627 nan 8.300 nan 0.000 0.453 13 Y N 2.457 123.040 120.300 0.472 0.000 2.421 13 Y HA 0.756 5.305 4.550 -0.001 0.000 0.339 13 Y C -2.088 174.007 175.900 0.325 0.000 0.996 13 Y CA -1.481 56.812 58.100 0.322 0.000 1.046 13 Y CB 2.004 40.561 38.460 0.161 0.000 1.226 13 Y HN 0.960 nan 8.280 nan 0.000 0.445 14 L N 6.358 127.373 121.223 -0.347 0.000 2.386 14 L HA 0.756 5.095 4.340 -0.001 0.000 0.271 14 L C -2.090 174.563 176.870 -0.362 0.000 0.993 14 L CA -0.478 54.206 54.840 -0.260 0.000 0.819 14 L CB 1.701 43.636 42.059 -0.207 0.000 1.294 14 L HN 0.706 nan 8.230 nan 0.000 0.414 15 L N 5.393 126.509 121.223 -0.178 0.000 2.341 15 L HA 0.627 4.967 4.340 -0.001 0.000 0.267 15 L C -1.478 175.330 176.870 -0.103 0.000 1.009 15 L CA -1.419 53.354 54.840 -0.112 0.000 0.819 15 L CB 2.471 44.519 42.059 -0.018 0.000 1.323 15 L HN 0.573 nan 8.230 nan 0.000 0.425 16 P HA 0.023 nan 4.420 nan 0.000 0.249 16 P C 0.150 177.421 177.300 -0.050 0.000 1.229 16 P CA 0.306 63.370 63.100 -0.060 0.000 0.788 16 P CB 0.236 31.898 31.700 -0.063 0.000 1.072 17 D N 1.394 121.755 120.400 -0.066 0.000 2.309 17 D HA -0.105 4.535 4.640 -0.001 0.000 0.212 17 D C 0.515 176.786 176.300 -0.048 0.000 0.968 17 D CA 0.587 54.566 54.000 -0.034 0.000 0.882 17 D CB -0.447 40.341 40.800 -0.020 0.000 0.918 17 D HN 0.157 nan 8.370 nan 0.000 0.503 18 K N -0.132 120.188 120.400 -0.132 0.000 3.096 18 K HA -0.189 4.131 4.320 -0.001 0.000 0.266 18 K C -0.553 175.964 176.600 -0.137 0.000 1.043 18 K CA 0.323 56.525 56.287 -0.141 0.000 0.758 18 K CB -0.795 31.751 32.500 0.076 0.000 1.260 18 K HN 0.151 nan 8.250 nan 0.000 0.481 19 R N 0.220 120.586 120.500 -0.223 0.000 2.540 19 R HA 0.607 4.946 4.340 -0.001 0.000 0.287 19 R C 0.528 176.804 176.300 -0.040 0.000 0.980 19 R CA -0.243 55.839 56.100 -0.029 0.000 0.966 19 R CB 1.854 32.205 30.300 0.085 0.000 1.106 19 R HN 0.324 nan 8.270 nan 0.000 0.480 20 G N 0.875 109.685 108.800 0.017 0.000 2.719 20 G HA2 0.545 4.504 3.960 -0.001 0.000 0.298 20 G HA3 0.545 4.504 3.960 -0.001 0.000 0.298 20 G C -1.228 173.477 174.900 -0.324 0.000 1.411 20 G CA -0.429 44.603 45.100 -0.113 0.000 0.991 20 G HN 0.407 nan 8.290 nan 0.000 0.509 21 E N -0.080 119.667 120.200 -0.755 0.000 2.408 21 E HA 0.572 4.922 4.350 -0.001 0.000 0.275 21 E C -1.968 174.557 176.600 -0.126 0.000 0.935 21 E CA -0.810 55.358 56.400 -0.387 0.000 0.775 21 E CB 3.285 32.741 29.700 -0.407 0.000 1.277 21 E HN 0.374 nan 8.360 nan 0.000 0.455 22 F N 2.907 122.818 119.950 -0.065 0.000 2.574 22 F HA 0.557 5.084 4.527 -0.001 0.000 0.313 22 F C -1.570 174.231 175.800 0.002 0.000 1.130 22 F CA -0.674 57.330 58.000 0.007 0.000 0.936 22 F CB 1.257 40.307 39.000 0.082 0.000 1.219 22 F HN 0.518 nan 8.300 nan 0.000 0.445 23 M N 4.499 123.854 119.600 -0.408 0.000 2.578 23 M HA 0.626 5.106 4.480 -0.001 0.000 0.276 23 M C -2.437 173.562 176.300 -0.502 0.000 1.245 23 M CA -0.595 54.486 55.300 -0.365 0.000 0.871 23 M CB 1.698 34.235 32.600 -0.105 0.000 1.722 23 M HN 0.313 nan 8.290 nan 0.000 0.473 24 F N 0.988 120.423 119.950 -0.858 0.000 2.480 24 F HA 0.733 5.259 4.527 -0.001 0.000 0.329 24 F C -0.417 175.215 175.800 -0.280 0.000 1.091 24 F CA -0.387 57.263 58.000 -0.584 0.000 0.972 24 F CB 1.489 40.099 39.000 -0.650 0.000 1.150 24 F HN 0.750 nan 8.300 nan 0.000 0.467 25 D N 2.583 122.936 120.400 -0.078 0.000 2.619 25 D HA 0.266 4.905 4.640 -0.001 0.000 0.241 25 D C -1.880 174.491 176.300 0.118 0.000 1.087 25 D CA -0.271 53.745 54.000 0.026 0.000 0.851 25 D CB 2.031 42.809 40.800 -0.035 0.000 1.474 25 D HN 0.330 nan 8.370 nan 0.000 0.478 26 F N 3.181 123.141 119.950 0.015 0.000 2.496 26 F HA 0.232 4.759 4.527 -0.001 0.000 0.341 26 F C -0.140 175.683 175.800 0.038 0.000 1.134 26 F CA -0.678 57.333 58.000 0.017 0.000 0.968 26 F CB 0.675 39.674 39.000 -0.002 0.000 1.205 26 F HN 0.300 nan 8.300 nan 0.000 0.436 27 D N 4.342 124.448 120.400 -0.490 0.000 2.811 27 D HA -0.204 4.435 4.640 -0.001 0.000 0.231 27 D C 1.242 177.486 176.300 -0.092 0.000 1.157 27 D CA 1.832 55.640 54.000 -0.319 0.000 0.716 27 D CB -1.158 39.417 40.800 -0.374 0.000 1.077 27 D HN 1.252 nan 8.370 nan 0.000 0.428 28 G N -0.918 107.860 108.800 -0.036 0.000 2.194 28 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.236 28 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.236 28 G C -0.227 174.724 174.900 0.085 0.000 0.987 28 G CA 0.248 45.366 45.100 0.030 0.000 0.635 28 G HN 0.416 nan 8.290 nan 0.000 0.520 29 D N 0.438 120.904 120.400 0.109 0.000 2.252 29 D HA 0.449 5.088 4.640 -0.001 0.000 0.245 29 D C -0.038 176.371 176.300 0.182 0.000 1.009 29 D CA -0.435 53.653 54.000 0.146 0.000 0.870 29 D CB 1.677 42.580 40.800 0.171 0.000 1.251 29 D HN 0.408 nan 8.370 nan 0.000 0.460 30 E N 1.889 122.197 120.200 0.180 0.000 2.316 30 E HA 0.119 4.468 4.350 -0.001 0.000 0.275 30 E C 0.487 177.254 176.600 0.277 0.000 1.029 30 E CA -0.278 56.233 56.400 0.186 0.000 0.871 30 E CB 0.733 30.542 29.700 0.182 0.000 1.022 30 E HN 0.405 nan 8.360 nan 0.000 0.418 31 I N 4.433 125.145 120.570 0.236 0.000 2.385 31 I HA 0.087 4.256 4.170 -0.001 0.000 0.244 31 I C 0.533 176.922 176.117 0.453 0.000 1.089 31 I CA 0.467 61.979 61.300 0.353 0.000 1.410 31 I CB -0.012 38.159 38.000 0.284 0.000 1.117 31 I HN 0.497 nan 8.210 nan 0.000 0.429 32 F N -0.038 119.948 119.950 0.060 0.000 2.773 32 F HA 0.530 5.057 4.527 -0.001 0.000 0.314 32 F C -0.880 174.886 175.800 -0.056 0.000 1.160 32 F CA -1.156 56.734 58.000 -0.184 0.000 0.920 32 F CB 0.916 39.441 39.000 -0.793 0.000 1.323 32 F HN -0.002 nan 8.300 nan 0.000 0.457 33 H N -0.844 118.247 119.070 0.034 0.000 2.990 33 H HA 0.838 5.394 4.556 -0.001 0.000 0.343 33 H C -2.190 173.280 175.328 0.236 0.000 1.270 33 H CA -1.230 54.846 56.048 0.046 0.000 1.118 33 H CB 1.589 31.380 29.762 0.049 0.000 1.861 33 H HN 0.708 nan 8.280 nan 0.000 0.544 34 V N 1.218 121.385 119.914 0.422 0.000 2.487 34 V HA 0.081 4.201 4.120 -0.001 0.000 0.298 34 V C -0.537 175.745 176.094 0.313 0.000 1.028 34 V CA -0.622 61.858 62.300 0.299 0.000 0.860 34 V CB 1.450 33.431 31.823 0.263 0.000 0.991 34 V HN 0.760 nan 8.190 nan 0.000 0.427 35 D N 3.291 123.837 120.400 0.243 0.000 2.342 35 D HA 0.188 4.827 4.640 -0.001 0.000 0.260 35 D C 1.518 177.899 176.300 0.136 0.000 1.278 35 D CA -0.009 54.112 54.000 0.203 0.000 0.910 35 D CB 0.685 41.583 40.800 0.163 0.000 1.079 35 D HN 0.614 nan 8.370 nan 0.000 0.496 36 I N 0.407 121.052 120.570 0.126 0.000 2.700 36 I HA -0.141 4.028 4.170 -0.001 0.000 0.261 36 I C 1.312 177.483 176.117 0.091 0.000 1.219 36 I CA 0.997 62.358 61.300 0.101 0.000 1.463 36 I CB 0.040 38.106 38.000 0.109 0.000 1.092 36 I HN 0.235 nan 8.210 nan 0.000 0.452 37 E N 1.768 122.025 120.200 0.095 0.000 2.075 37 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 37 E C 1.852 178.493 176.600 0.070 0.000 0.969 37 E CA 0.912 57.361 56.400 0.083 0.000 0.815 37 E CB -0.024 29.729 29.700 0.088 0.000 0.776 37 E HN 0.558 nan 8.360 nan 0.000 0.457 38 K N 0.807 121.252 120.400 0.075 0.000 2.393 38 K HA 0.022 4.342 4.320 -0.001 0.000 0.193 38 K C 0.462 177.090 176.600 0.047 0.000 1.026 38 K CA 0.534 56.857 56.287 0.060 0.000 1.064 38 K CB 0.338 32.877 32.500 0.065 0.000 0.833 38 K HN -0.025 nan 8.250 nan 0.000 0.521 39 S N 1.131 116.861 115.700 0.049 0.000 3.614 39 S HA -0.216 4.253 4.470 -0.001 0.000 0.360 39 S C -0.721 173.891 174.600 0.021 0.000 1.023 39 S CA 1.082 59.299 58.200 0.029 0.000 1.114 39 S CB -1.287 61.919 63.200 0.011 0.000 0.907 39 S HN 0.657 nan 8.310 nan 0.000 0.470 40 E N 0.639 120.860 120.200 0.034 0.000 2.256 40 E HA 0.429 4.779 4.350 -0.001 0.000 0.268 40 E C -0.527 176.070 176.600 -0.005 0.000 0.877 40 E CA -0.637 55.774 56.400 0.018 0.000 0.757 40 E CB 1.592 31.308 29.700 0.028 0.000 1.183 40 E HN 0.340 nan 8.360 nan 0.000 0.418 41 T N 4.825 119.356 114.554 -0.039 0.000 2.834 41 T HA 0.231 4.580 4.350 -0.001 0.000 0.298 41 T C 0.045 174.582 174.700 -0.273 0.000 0.966 41 T CA -0.150 61.848 62.100 -0.170 0.000 1.141 41 T CB 0.055 68.756 68.868 -0.278 0.000 0.905 41 T HN 0.282 nan 8.240 nan 0.000 0.535 42 I N 3.548 123.874 120.570 -0.407 0.000 2.382 42 I HA 0.282 4.452 4.170 -0.001 0.000 0.285 42 I C -0.495 175.402 176.117 -0.367 0.000 1.007 42 I CA -1.413 59.675 61.300 -0.353 0.000 1.142 42 I CB 0.814 38.542 38.000 -0.452 0.000 1.289 42 I HN 0.709 nan 8.210 nan 0.000 0.453 43 W N 5.262 126.598 121.300 0.059 0.000 2.266 43 W HA 0.325 4.985 4.660 -0.001 0.000 0.317 43 W C 1.722 178.323 176.519 0.137 0.000 1.310 43 W CA -0.484 56.966 57.345 0.175 0.000 1.207 43 W CB 0.486 30.049 29.460 0.173 0.000 1.199 43 W HN 0.499 nan 8.180 nan 0.000 0.544 44 R N 1.996 122.736 120.500 0.400 0.000 2.091 44 R HA -0.011 4.328 4.340 -0.001 0.000 0.238 44 R C -0.067 176.263 176.300 0.050 0.000 1.136 44 R CA 1.544 57.791 56.100 0.246 0.000 0.959 44 R CB -0.397 30.093 30.300 0.317 0.000 0.856 44 R HN 0.551 nan 8.270 nan 0.000 0.437 45 L N 0.638 121.774 121.223 -0.146 0.000 2.376 45 L HA 0.257 4.597 4.340 -0.001 0.000 0.275 45 L C 1.022 177.703 176.870 -0.315 0.000 0.987 45 L CA -0.582 53.985 54.840 -0.454 0.000 0.828 45 L CB 1.873 43.297 42.059 -1.058 0.000 1.249 45 L HN 0.231 nan 8.230 nan 0.000 0.409 46 E N 3.236 123.352 120.200 -0.141 0.000 2.113 46 E HA -0.317 4.032 4.350 -0.001 0.000 0.210 46 E C 1.439 177.972 176.600 -0.112 0.000 1.040 46 E CA 2.624 58.983 56.400 -0.068 0.000 0.847 46 E CB 0.169 29.830 29.700 -0.064 0.000 0.755 46 E HN 0.853 nan 8.360 nan 0.000 0.459 47 E N -0.439 119.677 120.200 -0.140 0.000 2.187 47 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 47 E C 1.941 178.614 176.600 0.121 0.000 1.004 47 E CA 1.302 57.682 56.400 -0.033 0.000 0.813 47 E CB -0.614 29.091 29.700 0.008 0.000 0.736 47 E HN 0.291 nan 8.360 nan 0.000 0.468 48 F N 1.898 121.830 119.950 -0.030 0.000 2.161 48 F HA -0.053 4.473 4.527 -0.001 0.000 0.300 48 F C 2.707 178.158 175.800 -0.583 0.000 1.089 48 F CA 0.619 58.550 58.000 -0.115 0.000 1.282 48 F CB -1.201 37.838 39.000 0.065 0.000 1.010 48 F HN 0.149 nan 8.300 nan 0.000 0.485 49 A N -0.308 122.085 122.820 -0.711 0.000 2.125 49 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 49 A C 2.172 179.416 177.584 -0.566 0.000 1.156 49 A CA 1.130 52.523 52.037 -1.073 0.000 0.671 49 A CB -0.460 18.043 19.000 -0.828 0.000 0.794 49 A HN 0.134 nan 8.150 nan 0.000 0.459 50 K N -1.173 118.973 120.400 -0.422 0.000 2.365 50 K HA 0.093 4.413 4.320 -0.001 0.000 0.197 50 K C 0.453 176.684 176.600 -0.615 0.000 1.042 50 K CA 0.681 56.659 56.287 -0.514 0.000 0.987 50 K CB -0.271 31.845 32.500 -0.640 0.000 0.779 50 K HN 0.602 nan 8.250 nan 0.000 0.484 51 F N 0.067 119.879 119.950 -0.231 0.000 2.678 51 F HA 0.323 4.849 4.527 -0.001 0.000 0.305 51 F C 0.727 176.409 175.800 -0.196 0.000 1.090 51 F CA -0.420 57.472 58.000 -0.181 0.000 1.272 51 F CB 0.631 39.541 39.000 -0.150 0.000 1.060 51 F HN -0.163 nan 8.300 nan 0.000 0.576 52 A N -0.535 122.192 122.820 -0.156 0.000 2.566 52 A HA 0.687 5.006 4.320 -0.001 0.000 0.290 52 A C -0.859 176.648 177.584 -0.128 0.000 1.071 52 A CA -0.178 51.796 52.037 -0.106 0.000 0.658 52 A CB 0.783 19.777 19.000 -0.011 0.000 1.285 52 A HN 0.041 nan 8.150 nan 0.000 0.427 53 S N -0.481 115.273 115.700 0.090 0.000 2.618 53 S HA 0.894 5.363 4.470 -0.001 0.000 0.277 53 S C -1.259 173.476 174.600 0.224 0.000 1.138 53 S CA -0.546 57.777 58.200 0.204 0.000 0.844 53 S CB 1.732 64.968 63.200 0.059 0.000 1.127 53 S HN 2.063 nan 8.310 nan 0.000 0.474 54 F N 0.628 120.546 119.950 -0.054 0.000 2.605 54 F HA 0.519 5.046 4.527 -0.001 0.000 0.320 54 F C -0.944 174.736 175.800 -0.200 0.000 1.159 54 F CA -0.454 57.395 58.000 -0.252 0.000 0.999 54 F CB 1.791 40.361 39.000 -0.715 0.000 1.258 54 F HN 0.793 nan 8.300 nan 0.000 0.464 55 E N 4.316 123.935 120.200 -0.968 0.000 2.166 55 E HA 0.442 4.792 4.350 -0.001 0.000 0.279 55 E C 0.805 176.874 176.600 -0.884 0.000 1.095 55 E CA 0.455 56.436 56.400 -0.698 0.000 0.888 55 E CB 1.326 30.726 29.700 -0.500 0.000 1.041 55 E HN 0.736 nan 8.360 nan 0.000 0.414 56 A N 4.528 127.117 122.820 -0.385 0.000 2.024 56 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 56 A C 1.730 179.211 177.584 -0.171 0.000 1.164 56 A CA 1.153 53.102 52.037 -0.146 0.000 0.643 56 A CB -0.162 18.817 19.000 -0.035 0.000 0.806 56 A HN 0.605 nan 8.150 nan 0.000 0.451 57 Q N -0.568 119.104 119.800 -0.214 0.000 2.291 57 Q HA -0.123 4.216 4.340 -0.001 0.000 0.206 57 Q C 2.111 178.005 176.000 -0.176 0.000 0.976 57 Q CA 1.316 57.025 55.803 -0.157 0.000 0.875 57 Q CB -0.719 27.938 28.738 -0.136 0.000 0.927 57 Q HN 0.694 nan 8.270 nan 0.000 0.450 58 G N 0.755 109.387 108.800 -0.281 0.000 2.402 58 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.216 58 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.216 58 G C 1.572 176.357 174.900 -0.192 0.000 1.162 58 G CA 0.995 45.971 45.100 -0.207 0.000 0.777 58 G HN 0.447 nan 8.290 nan 0.000 0.539 59 A N 0.761 123.397 122.820 -0.307 0.000 1.877 59 A HA 0.052 4.372 4.320 -0.001 0.000 0.216 59 A C 2.436 179.879 177.584 -0.235 0.000 1.186 59 A CA 1.351 52.974 52.037 -0.691 0.000 0.620 59 A CB -0.478 18.137 19.000 -0.642 0.000 0.822 59 A HN 0.346 nan 8.150 nan 0.000 0.443 60 L N -0.902 120.250 121.223 -0.118 0.000 2.083 60 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 60 L C 3.081 179.931 176.870 -0.033 0.000 1.083 60 L CA 1.000 55.815 54.840 -0.042 0.000 0.752 60 L CB -0.630 41.410 42.059 -0.032 0.000 0.899 60 L HN 0.463 nan 8.230 nan 0.000 0.433 61 A N 0.389 123.181 122.820 -0.047 0.000 1.898 61 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 61 A C 2.020 179.608 177.584 0.006 0.000 1.181 61 A CA 2.092 54.115 52.037 -0.024 0.000 0.620 61 A CB -0.616 18.367 19.000 -0.028 0.000 0.819 61 A HN 0.396 nan 8.150 nan 0.000 0.442 62 N N 0.029 118.745 118.700 0.028 0.000 2.084 62 N HA -0.105 4.635 4.740 -0.001 0.000 0.190 62 N C 1.522 177.099 175.510 0.111 0.000 1.030 62 N CA 1.472 54.587 53.050 0.108 0.000 0.849 62 N CB -0.244 38.378 38.487 0.224 0.000 1.012 62 N HN 0.363 nan 8.380 nan 0.000 0.423 63 I N 1.017 121.646 120.570 0.099 0.000 2.163 63 I HA -0.223 3.946 4.170 -0.001 0.000 0.243 63 I C 2.223 178.330 176.117 -0.018 0.000 1.085 63 I CA 1.020 62.374 61.300 0.090 0.000 1.347 63 I CB -1.587 36.469 38.000 0.093 0.000 1.044 63 I HN 0.095 nan 8.210 nan 0.000 0.408 64 A N 0.593 123.385 122.820 -0.046 0.000 1.917 64 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 64 A C 2.548 180.081 177.584 -0.085 0.000 1.182 64 A CA 2.112 54.087 52.037 -0.103 0.000 0.633 64 A CB -1.029 17.934 19.000 -0.062 0.000 0.819 64 A HN 0.277 nan 8.150 nan 0.000 0.448 65 V N 0.532 120.433 119.914 -0.020 0.000 2.407 65 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 65 V C 2.118 178.217 176.094 0.008 0.000 1.055 65 V CA 2.314 64.616 62.300 0.003 0.000 1.049 65 V CB -1.165 30.682 31.823 0.039 0.000 0.662 65 V HN 0.679 nan 8.190 nan 0.000 0.455 66 N N -0.161 118.558 118.700 0.032 0.000 2.188 66 N HA -0.194 4.546 4.740 -0.001 0.000 0.184 66 N C 1.903 177.430 175.510 0.029 0.000 1.018 66 N CA 1.104 54.203 53.050 0.082 0.000 0.858 66 N CB -0.163 38.428 38.487 0.173 0.000 0.989 66 N HN 0.454 nan 8.380 nan 0.000 0.426 67 K N 1.063 121.347 120.400 -0.193 0.000 2.057 67 K HA -0.052 4.267 4.320 -0.001 0.000 0.206 67 K C 2.046 178.550 176.600 -0.160 0.000 1.050 67 K CA 1.155 57.157 56.287 -0.476 0.000 0.935 67 K CB -0.056 31.892 32.500 -0.920 0.000 0.715 67 K HN 0.125 nan 8.250 nan 0.000 0.439 68 A N 1.576 124.334 122.820 -0.105 0.000 1.873 68 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 68 A C 1.788 179.372 177.584 0.001 0.000 1.186 68 A CA 1.704 53.716 52.037 -0.041 0.000 0.616 68 A CB -0.678 18.303 19.000 -0.031 0.000 0.823 68 A HN 0.370 nan 8.150 nan 0.000 0.442 69 N N -0.132 118.578 118.700 0.017 0.000 2.205 69 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 69 N C 1.531 177.076 175.510 0.059 0.000 1.015 69 N CA 1.384 54.458 53.050 0.040 0.000 0.862 69 N CB -0.577 37.941 38.487 0.052 0.000 0.986 69 N HN 0.430 nan 8.380 nan 0.000 0.429 70 L N 1.643 122.918 121.223 0.087 0.000 2.017 70 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 70 L C 1.423 178.344 176.870 0.084 0.000 1.073 70 L CA 1.863 56.774 54.840 0.119 0.000 0.745 70 L CB -0.718 41.475 42.059 0.224 0.000 0.894 70 L HN 0.025 nan 8.230 nan 0.000 0.432 71 D N -0.807 119.634 120.400 0.068 0.000 2.144 71 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 71 D C 2.294 178.614 176.300 0.034 0.000 0.984 71 D CA 1.640 55.669 54.000 0.049 0.000 0.834 71 D CB -0.088 40.733 40.800 0.035 0.000 0.955 71 D HN 0.319 nan 8.370 nan 0.000 0.465 72 V N 1.242 121.174 119.914 0.031 0.000 2.358 72 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 72 V C 2.486 178.594 176.094 0.024 0.000 1.047 72 V CA 1.114 63.428 62.300 0.024 0.000 1.035 72 V CB -0.304 31.532 31.823 0.022 0.000 0.658 72 V HN 0.189 nan 8.190 nan 0.000 0.452 73 M N -0.310 119.309 119.600 0.032 0.000 2.159 73 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 73 M C 2.120 178.433 176.300 0.022 0.000 1.063 73 M CA 1.598 56.915 55.300 0.028 0.000 1.110 73 M CB -1.134 31.489 32.600 0.038 0.000 1.374 73 M HN 0.322 nan 8.290 nan 0.000 0.411 74 K N -0.220 120.196 120.400 0.027 0.000 2.148 74 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 74 K C 1.968 178.575 176.600 0.011 0.000 1.050 74 K CA 0.817 57.115 56.287 0.018 0.000 0.942 74 K CB 0.031 32.545 32.500 0.024 0.000 0.724 74 K HN 0.326 nan 8.250 nan 0.000 0.446 75 E N 0.534 120.742 120.200 0.013 0.000 2.076 75 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 75 E C 1.974 178.577 176.600 0.006 0.000 0.979 75 E CA 0.655 57.060 56.400 0.008 0.000 0.807 75 E CB -0.025 29.681 29.700 0.010 0.000 0.761 75 E HN 0.201 nan 8.360 nan 0.000 0.454 76 R N 1.178 121.683 120.500 0.007 0.000 2.241 76 R HA -0.073 4.266 4.340 -0.001 0.000 0.224 76 R C 1.293 177.593 176.300 0.001 0.000 1.101 76 R CA 1.436 57.539 56.100 0.005 0.000 0.995 76 R CB 0.110 30.414 30.300 0.007 0.000 0.870 76 R HN 0.049 nan 8.270 nan 0.000 0.463 77 S N -0.884 114.816 115.700 0.000 0.000 2.754 77 S HA 0.075 4.544 4.470 -0.001 0.000 0.247 77 S C 0.001 174.597 174.600 -0.006 0.000 1.031 77 S CA -0.236 57.962 58.200 -0.004 0.000 1.014 77 S CB 0.137 63.334 63.200 -0.005 0.000 0.918 77 S HN 0.418 nan 8.310 nan 0.000 0.519 78 N N 3.562 122.259 118.700 -0.004 0.000 2.714 78 N HA -0.247 4.492 4.740 -0.001 0.000 0.252 78 N C -0.444 175.061 175.510 -0.009 0.000 1.014 78 N CA 1.017 54.063 53.050 -0.006 0.000 0.735 78 N CB -2.198 36.284 38.487 -0.007 0.000 0.924 78 N HN 0.615 nan 8.380 nan 0.000 0.540 79 N N -2.229 116.466 118.700 -0.008 0.000 2.696 79 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 79 N C -0.880 174.618 175.510 -0.020 0.000 1.090 79 N CA 1.619 54.661 53.050 -0.013 0.000 0.716 79 N CB -1.871 36.607 38.487 -0.014 0.000 1.020 79 N HN 0.549 nan 8.380 nan 0.000 0.548 80 T N 1.985 116.529 114.554 -0.018 0.000 2.884 80 T HA 0.425 4.775 4.350 -0.001 0.000 0.298 80 T C -1.233 173.451 174.700 -0.026 0.000 0.998 80 T CA -0.676 61.411 62.100 -0.022 0.000 1.124 80 T CB 1.922 70.778 68.868 -0.019 0.000 0.931 80 T HN 0.146 nan 8.240 nan 0.000 0.531 81 P HA 0.585 nan 4.420 nan 0.000 0.292 81 P C -1.250 176.031 177.300 -0.031 0.000 1.308 81 P CA -0.761 62.316 63.100 -0.037 0.000 0.933 81 P CB 1.623 33.291 31.700 -0.053 0.000 1.217 82 D N -0.312 120.072 120.400 -0.027 0.000 2.326 82 D HA 0.476 5.115 4.640 -0.001 0.000 0.251 82 D C 0.135 176.430 176.300 -0.009 0.000 1.023 82 D CA -0.270 53.719 54.000 -0.017 0.000 0.966 82 D CB 1.831 42.624 40.800 -0.013 0.000 1.156 82 D HN 0.468 nan 8.370 nan 0.000 0.494 83 A N 1.169 123.992 122.820 0.006 0.000 2.386 83 A HA 0.139 4.459 4.320 -0.001 0.000 0.246 83 A C 0.443 178.058 177.584 0.050 0.000 1.089 83 A CA -0.250 51.799 52.037 0.020 0.000 0.790 83 A CB 0.101 19.118 19.000 0.027 0.000 1.042 83 A HN 0.504 nan 8.150 nan 0.000 0.497 84 N N -0.246 118.498 118.700 0.073 0.000 2.499 84 N HA 0.353 5.092 4.740 -0.001 0.000 0.281 84 N C -1.120 174.501 175.510 0.184 0.000 1.098 84 N CA -0.139 52.999 53.050 0.146 0.000 0.979 84 N CB 1.510 40.089 38.487 0.153 0.000 1.121 84 N HN 0.315 nan 8.380 nan 0.000 0.466 85 V N 1.829 121.886 119.914 0.238 0.000 2.347 85 V HA 0.340 4.460 4.120 -0.001 0.000 0.280 85 V C 0.500 176.675 176.094 0.135 0.000 1.021 85 V CA -0.957 61.439 62.300 0.160 0.000 0.847 85 V CB 0.908 32.800 31.823 0.114 0.000 0.990 85 V HN 0.714 nan 8.190 nan 0.000 0.444 86 A N 8.567 131.443 122.820 0.094 0.000 2.407 86 A HA 0.640 4.960 4.320 -0.001 0.000 0.248 86 A C -1.965 175.561 177.584 -0.098 0.000 1.082 86 A CA -1.006 51.031 52.037 0.000 0.000 0.785 86 A CB 0.032 19.052 19.000 0.033 0.000 1.020 86 A HN 0.653 nan 8.150 nan 0.000 0.489 87 P HA 0.271 nan 4.420 nan 0.000 0.276 87 P C -0.667 176.529 177.300 -0.174 0.000 1.244 87 P CA -0.274 62.705 63.100 -0.201 0.000 0.801 87 P CB 1.005 32.374 31.700 -0.550 0.000 1.006 88 E N 0.104 120.207 120.200 -0.161 0.000 2.231 88 E HA 0.445 4.795 4.350 -0.001 0.000 0.277 88 E C -0.855 175.619 176.600 -0.212 0.000 0.999 88 E CA -0.950 55.360 56.400 -0.150 0.000 0.827 88 E CB 1.508 31.131 29.700 -0.129 0.000 1.101 88 E HN 0.165 nan 8.360 nan 0.000 0.393 89 V N 2.333 122.151 119.914 -0.161 0.000 2.638 89 V HA 0.422 4.541 4.120 -0.001 0.000 0.306 89 V C -0.500 175.553 176.094 -0.069 0.000 1.052 89 V CA -0.647 61.553 62.300 -0.167 0.000 0.885 89 V CB 2.224 33.935 31.823 -0.187 0.000 0.999 89 V HN 0.691 nan 8.190 nan 0.000 0.424 90 T N 3.522 118.063 114.554 -0.021 0.000 2.921 90 T HA 0.593 4.943 4.350 -0.001 0.000 0.297 90 T C -0.729 174.032 174.700 0.101 0.000 1.013 90 T CA -0.441 61.705 62.100 0.077 0.000 0.990 90 T CB 1.861 70.821 68.868 0.153 0.000 1.023 90 T HN 0.354 nan 8.240 nan 0.000 0.447 91 V N 5.459 125.451 119.914 0.130 0.000 2.435 91 V HA 0.803 4.922 4.120 -0.001 0.000 0.290 91 V C -0.155 176.054 176.094 0.191 0.000 1.030 91 V CA -0.759 61.629 62.300 0.146 0.000 0.881 91 V CB 1.063 33.001 31.823 0.192 0.000 0.983 91 V HN 0.821 nan 8.190 nan 0.000 0.445 92 L N 2.120 123.392 121.223 0.082 0.000 2.671 92 L HA 0.857 5.196 4.340 -0.001 0.000 0.259 92 L C -0.271 176.541 176.870 -0.098 0.000 1.021 92 L CA -0.774 54.112 54.840 0.075 0.000 0.871 92 L CB 2.285 44.434 42.059 0.150 0.000 1.472 92 L HN 0.568 nan 8.230 nan 0.000 0.410 93 S N -0.249 115.422 115.700 -0.047 0.000 2.562 93 S HA 0.358 4.827 4.470 -0.001 0.000 0.275 93 S C 0.735 175.368 174.600 0.055 0.000 1.281 93 S CA -0.403 57.764 58.200 -0.055 0.000 1.045 93 S CB 1.796 65.049 63.200 0.089 0.000 0.962 93 S HN 0.928 nan 8.310 nan 0.000 0.503 94 R N 1.563 122.099 120.500 0.060 0.000 2.152 94 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 94 R C 0.255 176.586 176.300 0.052 0.000 1.117 94 R CA 1.406 57.546 56.100 0.066 0.000 0.981 94 R CB -0.168 30.161 30.300 0.047 0.000 0.870 94 R HN 0.894 nan 8.270 nan 0.000 0.451 95 S N -1.536 114.200 115.700 0.059 0.000 2.588 95 S HA 0.436 4.905 4.470 -0.001 0.000 0.269 95 S C -2.972 171.681 174.600 0.089 0.000 1.157 95 S CA -1.704 56.530 58.200 0.056 0.000 0.824 95 S CB 1.834 65.048 63.200 0.023 0.000 1.126 95 S HN -0.114 nan 8.310 nan 0.000 0.464 96 P HA 0.072 nan 4.420 nan 0.000 0.261 96 P C -0.786 176.600 177.300 0.143 0.000 1.158 96 P CA 0.066 63.239 63.100 0.122 0.000 0.758 96 P CB 0.139 31.893 31.700 0.090 0.000 0.763 97 V N 5.474 125.534 119.914 0.242 0.000 2.461 97 V HA 0.214 4.334 4.120 -0.001 0.000 0.275 97 V C 0.454 176.704 176.094 0.261 0.000 1.047 97 V CA 0.079 62.554 62.300 0.293 0.000 0.955 97 V CB 0.568 32.744 31.823 0.588 0.000 0.988 97 V HN 0.538 nan 8.190 nan 0.000 0.471 98 N N 4.261 123.006 118.700 0.075 0.000 2.352 98 N HA 0.440 5.179 4.740 -0.001 0.000 0.291 98 N C -0.740 174.678 175.510 -0.153 0.000 1.040 98 N CA -0.604 52.446 53.050 -0.000 0.000 0.864 98 N CB 2.451 40.937 38.487 -0.001 0.000 1.440 98 N HN 0.494 nan 8.380 nan 0.000 0.483 99 L N 1.157 122.220 121.223 -0.267 0.000 2.601 99 L HA 0.038 4.377 4.340 -0.001 0.000 0.277 99 L C 1.606 178.369 176.870 -0.179 0.000 1.219 99 L CA 0.784 55.438 54.840 -0.310 0.000 0.915 99 L CB -0.120 41.750 42.059 -0.314 0.000 1.160 99 L HN 0.945 nan 8.230 nan 0.000 0.494 100 G N 2.020 110.717 108.800 -0.172 0.000 2.179 100 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.260 100 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.260 100 G C 0.154 174.974 174.900 -0.133 0.000 0.977 100 G CA 0.244 45.267 45.100 -0.129 0.000 0.641 100 G HN 0.679 nan 8.290 nan 0.000 0.533 101 E N 1.268 121.369 120.200 -0.165 0.000 2.133 101 E HA 0.510 4.860 4.350 -0.001 0.000 0.274 101 E C -2.490 173.970 176.600 -0.232 0.000 0.930 101 E CA -2.464 53.842 56.400 -0.157 0.000 0.770 101 E CB 1.491 31.119 29.700 -0.119 0.000 1.104 101 E HN 0.095 nan 8.360 nan 0.000 0.403 102 P HA -0.038 nan 4.420 nan 0.000 0.261 102 P C -0.817 176.307 177.300 -0.294 0.000 1.173 102 P CA 0.353 63.302 63.100 -0.252 0.000 0.760 102 P CB 0.463 32.066 31.700 -0.162 0.000 0.783 103 N N 2.255 120.693 118.700 -0.437 0.000 3.278 103 N HA 0.556 5.295 4.740 -0.001 0.000 0.307 103 N C -1.483 173.937 175.510 -0.150 0.000 1.551 103 N CA -0.539 52.301 53.050 -0.349 0.000 0.794 103 N CB 1.445 39.620 38.487 -0.520 0.000 1.770 103 N HN 0.130 nan 8.380 nan 0.000 0.612 104 I N 1.594 122.206 120.570 0.071 0.000 2.569 104 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 104 I C -0.642 175.521 176.117 0.076 0.000 1.088 104 I CA -0.544 60.822 61.300 0.110 0.000 1.047 104 I CB 2.557 40.564 38.000 0.012 0.000 1.237 104 I HN 0.274 nan 8.210 nan 0.000 0.421 105 L N 6.445 127.532 121.223 -0.226 0.000 2.307 105 L HA 0.563 4.902 4.340 -0.001 0.000 0.282 105 L C -0.601 176.251 176.870 -0.030 0.000 1.051 105 L CA -0.643 53.907 54.840 -0.482 0.000 0.804 105 L CB 1.627 43.029 42.059 -1.095 0.000 1.197 105 L HN 0.442 nan 8.230 nan 0.000 0.431 106 I N 2.595 123.227 120.570 0.104 0.000 2.378 106 I HA 0.214 4.384 4.170 -0.001 0.000 0.291 106 I C -0.489 175.786 176.117 0.263 0.000 0.992 106 I CA -0.370 61.090 61.300 0.266 0.000 1.154 106 I CB 1.932 40.086 38.000 0.258 0.000 1.315 106 I HN 0.509 nan 8.210 nan 0.000 0.448 107 c N 7.739 126.468 118.600 0.215 0.000 2.258 107 c HA 0.434 5.003 4.570 -0.001 0.000 0.321 107 c C -0.335 173.744 174.090 -0.019 0.000 1.168 107 c CA -0.610 55.689 56.329 -0.051 0.000 1.531 107 c CB -0.738 41.458 42.510 -0.525 0.000 2.095 107 c HN 0.598 nan 8.230 nan 0.000 0.449 108 F N 7.504 127.340 119.950 -0.190 0.000 2.404 108 F HA 0.627 5.153 4.527 -0.001 0.000 0.358 108 F C -0.155 175.473 175.800 -0.287 0.000 1.120 108 F CA -1.280 56.510 58.000 -0.350 0.000 1.144 108 F CB 0.482 39.307 39.000 -0.292 0.000 1.133 108 F HN 0.466 nan 8.300 nan 0.000 0.495 109 I N 6.027 126.265 120.570 -0.553 0.000 2.312 109 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 109 I C -0.632 175.162 176.117 -0.538 0.000 1.008 109 I CA -0.468 60.523 61.300 -0.515 0.000 1.226 109 I CB 1.156 38.896 38.000 -0.434 0.000 1.371 109 I HN 0.450 nan 8.210 nan 0.000 0.468 110 D N 5.310 125.397 120.400 -0.522 0.000 2.490 110 D HA 0.353 4.992 4.640 -0.001 0.000 0.232 110 D C -0.637 175.629 176.300 -0.057 0.000 1.053 110 D CA -0.638 53.112 54.000 -0.416 0.000 0.914 110 D CB 1.469 41.811 40.800 -0.763 0.000 1.431 110 D HN 0.346 nan 8.370 nan 0.000 0.483 111 K N 0.956 121.277 120.400 -0.131 0.000 3.451 111 K HA -0.194 4.126 4.320 -0.001 0.000 0.273 111 K C -0.850 175.718 176.600 -0.054 0.000 0.944 111 K CA 0.655 56.854 56.287 -0.146 0.000 0.734 111 K CB -1.769 30.660 32.500 -0.119 0.000 1.437 111 K HN 0.371 nan 8.250 nan 0.000 0.454 112 F N -2.647 117.203 119.950 -0.165 0.000 2.643 112 F HA 0.814 5.340 4.527 -0.001 0.000 0.314 112 F C -0.393 175.387 175.800 -0.033 0.000 1.096 112 F CA -1.153 56.724 58.000 -0.205 0.000 0.953 112 F CB 2.281 41.009 39.000 -0.452 0.000 1.345 112 F HN -0.100 nan 8.300 nan 0.000 0.468 113 S N 1.556 117.332 115.700 0.127 0.000 2.558 113 S HA 0.609 5.078 4.470 -0.001 0.000 0.277 113 S C -3.222 171.585 174.600 0.346 0.000 1.143 113 S CA -1.115 57.188 58.200 0.171 0.000 0.865 113 S CB 1.995 65.284 63.200 0.148 0.000 1.102 113 S HN 0.662 nan 8.310 nan 0.000 0.454 114 P HA 0.280 nan 4.420 nan 0.000 0.272 114 P C -2.722 174.489 177.300 -0.148 0.000 1.240 114 P CA -1.346 61.735 63.100 -0.032 0.000 0.791 114 P CB -0.349 31.297 31.700 -0.091 0.000 0.978 115 P HA 0.056 nan 4.420 nan 0.000 0.237 115 P C -0.623 175.854 177.300 -1.370 0.000 1.788 115 P CA 0.107 62.293 63.100 -1.523 0.000 1.061 115 P CB -0.438 29.657 31.700 -2.676 0.000 1.967 116 V N 0.695 120.382 119.914 -0.379 0.000 2.752 116 V HA 0.733 4.853 4.120 -0.001 0.000 0.302 116 V C -0.371 175.834 176.094 0.185 0.000 1.133 116 V CA -1.231 61.048 62.300 -0.034 0.000 0.919 116 V CB 1.865 33.678 31.823 -0.017 0.000 1.026 116 V HN 0.169 nan 8.190 nan 0.000 0.429 117 V N 0.466 120.518 119.914 0.230 0.000 3.120 117 V HA 0.746 4.866 4.120 -0.001 0.000 0.303 117 V C -1.283 174.779 176.094 -0.054 0.000 1.238 117 V CA -0.716 61.596 62.300 0.020 0.000 1.008 117 V CB 2.404 34.148 31.823 -0.132 0.000 1.064 117 V HN 0.842 nan 8.190 nan 0.000 0.434 118 N N 1.032 119.626 118.700 -0.176 0.000 2.392 118 N HA 0.778 5.517 4.740 -0.001 0.000 0.283 118 N C -1.078 174.269 175.510 -0.271 0.000 1.003 118 N CA -0.286 52.657 53.050 -0.179 0.000 0.892 118 N CB 2.146 40.520 38.487 -0.187 0.000 1.193 118 N HN 0.708 nan 8.380 nan 0.000 0.487 119 V N 1.477 121.198 119.914 -0.322 0.000 2.540 119 V HA 0.529 4.649 4.120 -0.001 0.000 0.302 119 V C -0.051 175.836 176.094 -0.345 0.000 1.035 119 V CA -0.512 61.481 62.300 -0.513 0.000 0.873 119 V CB 2.009 33.161 31.823 -1.118 0.000 0.992 119 V HN 0.571 nan 8.190 nan 0.000 0.428 120 T N 3.489 117.858 114.554 -0.308 0.000 2.848 120 T HA 0.466 4.815 4.350 -0.001 0.000 0.285 120 T C -0.977 173.652 174.700 -0.119 0.000 0.995 120 T CA -0.298 61.723 62.100 -0.131 0.000 0.970 120 T CB 1.065 69.893 68.868 -0.066 0.000 0.976 120 T HN 0.589 nan 8.240 nan 0.000 0.441 121 W N 2.878 124.170 121.300 -0.014 0.000 2.438 121 W HA 0.678 5.338 4.660 -0.001 0.000 0.324 121 W C -0.718 175.819 176.519 0.029 0.000 1.119 121 W CA -0.827 56.527 57.345 0.015 0.000 1.221 121 W CB 0.944 30.428 29.460 0.039 0.000 1.253 121 W HN 0.345 nan 8.180 nan 0.000 0.555 122 L N 3.843 125.297 121.223 0.384 0.000 2.409 122 L HA 0.495 4.834 4.340 -0.001 0.000 0.272 122 L C -0.219 176.724 176.870 0.122 0.000 0.980 122 L CA -0.960 54.000 54.840 0.200 0.000 0.826 122 L CB 1.833 43.982 42.059 0.149 0.000 1.268 122 L HN 0.332 nan 8.230 nan 0.000 0.407 123 R N 3.616 124.087 120.500 -0.049 0.000 2.343 123 R HA 0.370 4.710 4.340 -0.001 0.000 0.320 123 R C -0.410 175.587 176.300 -0.505 0.000 0.956 123 R CA -0.427 55.440 56.100 -0.388 0.000 0.836 123 R CB 0.689 30.861 30.300 -0.214 0.000 1.151 123 R HN 0.733 nan 8.270 nan 0.000 0.450 124 N N 3.345 121.445 118.700 -1.000 0.000 2.714 124 N HA -0.211 4.529 4.740 -0.001 0.000 0.252 124 N C 0.596 175.879 175.510 -0.378 0.000 1.014 124 N CA 1.535 53.924 53.050 -1.102 0.000 0.735 124 N CB -1.110 37.023 38.487 -0.591 0.000 0.924 124 N HN 1.105 nan 8.380 nan 0.000 0.540 125 G N -1.079 107.630 108.800 -0.151 0.000 2.196 125 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.268 125 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.268 125 G C 0.184 175.104 174.900 0.034 0.000 0.975 125 G CA 0.943 46.098 45.100 0.092 0.000 0.648 125 G HN 0.610 nan 8.290 nan 0.000 0.538 126 R N 0.457 120.943 120.500 -0.023 0.000 2.514 126 R HA 0.489 4.829 4.340 -0.001 0.000 0.301 126 R C -2.665 173.650 176.300 0.024 0.000 0.962 126 R CA -2.120 53.981 56.100 0.001 0.000 0.882 126 R CB 1.496 31.786 30.300 -0.017 0.000 1.143 126 R HN 0.033 nan 8.270 nan 0.000 0.452 127 P HA -0.006 nan 4.420 nan 0.000 0.267 127 P C -0.952 176.392 177.300 0.074 0.000 1.200 127 P CA -0.023 63.117 63.100 0.068 0.000 0.772 127 P CB 0.644 32.376 31.700 0.053 0.000 0.855 128 V N 2.432 122.416 119.914 0.117 0.000 2.577 128 V HA 0.345 4.464 4.120 -0.001 0.000 0.303 128 V C 0.745 176.913 176.094 0.122 0.000 1.042 128 V CA -0.243 62.117 62.300 0.101 0.000 0.872 128 V CB 1.763 33.643 31.823 0.094 0.000 0.998 128 V HN 0.693 nan 8.190 nan 0.000 0.423 129 T N -0.631 113.975 114.554 0.086 0.000 3.145 129 T HA 0.343 4.693 4.350 -0.001 0.000 0.281 129 T C 0.021 174.761 174.700 0.066 0.000 1.003 129 T CA -0.334 61.821 62.100 0.093 0.000 0.901 129 T CB 0.114 69.029 68.868 0.078 0.000 1.112 129 T HN 0.549 nan 8.240 nan 0.000 0.535 130 E N 1.181 121.407 120.200 0.043 0.000 2.158 130 E HA 0.523 4.872 4.350 -0.001 0.000 0.271 130 E C 0.684 177.285 176.600 0.001 0.000 0.911 130 E CA -0.637 55.777 56.400 0.024 0.000 0.767 130 E CB 1.440 31.151 29.700 0.017 0.000 1.120 130 E HN 0.391 nan 8.360 nan 0.000 0.405 131 G N 1.631 110.431 108.800 -0.000 0.000 2.147 131 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 131 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 131 G C 0.267 175.145 174.900 -0.037 0.000 1.005 131 G CA 0.437 45.522 45.100 -0.024 0.000 0.713 131 G HN 0.524 nan 8.290 nan 0.000 0.515 132 V N -1.912 118.012 119.914 0.017 0.000 2.630 132 V HA 1.001 5.120 4.120 -0.001 0.000 0.305 132 V C 0.182 176.359 176.094 0.138 0.000 1.046 132 V CA 0.074 62.421 62.300 0.079 0.000 0.934 132 V CB 1.822 33.761 31.823 0.194 0.000 1.003 132 V HN 1.528 nan 8.190 nan 0.000 0.451 133 S N 1.905 117.732 115.700 0.212 0.000 2.625 133 S HA 0.856 5.326 4.470 -0.001 0.000 0.271 133 S C -1.021 173.668 174.600 0.149 0.000 1.161 133 S CA -0.497 57.809 58.200 0.176 0.000 0.820 133 S CB 2.128 65.425 63.200 0.163 0.000 1.137 133 S HN 1.407 nan 8.310 nan 0.000 0.470 134 E N -0.625 119.590 120.200 0.024 0.000 2.407 134 E HA 0.609 4.958 4.350 -0.001 0.000 0.279 134 E C -0.936 175.637 176.600 -0.044 0.000 1.012 134 E CA -1.085 55.176 56.400 -0.231 0.000 0.800 134 E CB 1.377 30.589 29.700 -0.813 0.000 1.276 134 E HN 0.771 nan 8.360 nan 0.000 0.452 135 T N -1.560 112.974 114.554 -0.033 0.000 2.884 135 T HA 0.618 4.967 4.350 -0.001 0.000 0.277 135 T C 0.861 175.487 174.700 -0.123 0.000 0.976 135 T CA -0.164 61.965 62.100 0.048 0.000 0.956 135 T CB 1.088 70.082 68.868 0.210 0.000 1.113 135 T HN 0.692 nan 8.240 nan 0.000 0.554 136 V N -1.895 117.937 119.914 -0.136 0.000 3.561 136 V HA 0.601 4.720 4.120 -0.001 0.000 0.290 136 V C -0.089 175.922 176.094 -0.138 0.000 1.052 136 V CA -1.327 60.831 62.300 -0.237 0.000 0.973 136 V CB -0.383 31.259 31.823 -0.302 0.000 1.243 136 V HN 0.735 nan 8.190 nan 0.000 0.432 137 F N 1.798 121.851 119.950 0.171 0.000 2.462 137 F HA 0.489 5.016 4.527 -0.001 0.000 0.360 137 F C 0.422 176.424 175.800 0.337 0.000 1.134 137 F CA -0.009 58.144 58.000 0.255 0.000 1.148 137 F CB -0.300 38.781 39.000 0.134 0.000 1.147 137 F HN 0.253 nan 8.300 nan 0.000 0.550 138 L N 6.102 127.573 121.223 0.412 0.000 2.421 138 L HA 0.458 4.797 4.340 -0.001 0.000 0.263 138 L C -2.044 174.960 176.870 0.223 0.000 1.122 138 L CA -2.073 52.950 54.840 0.305 0.000 0.804 138 L CB 0.784 43.025 42.059 0.303 0.000 1.150 138 L HN 0.319 nan 8.230 nan 0.000 0.457 139 P HA 0.406 nan 4.420 nan 0.000 0.284 139 P C -1.160 176.087 177.300 -0.089 0.000 1.258 139 P CA -0.607 62.435 63.100 -0.096 0.000 0.824 139 P CB 1.869 33.510 31.700 -0.098 0.000 1.038 140 R N 0.395 120.782 120.500 -0.188 0.000 3.055 140 R HA 0.304 4.643 4.340 -0.001 0.000 0.231 140 R C 1.042 177.257 176.300 -0.142 0.000 1.443 140 R CA -0.706 55.313 56.100 -0.134 0.000 1.063 140 R CB 0.338 30.527 30.300 -0.185 0.000 1.514 140 R HN 0.309 nan 8.270 nan 0.000 0.510 141 D N 0.631 120.966 120.400 -0.108 0.000 2.149 141 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 141 D C 0.389 176.624 176.300 -0.107 0.000 0.972 141 D CA 1.470 55.415 54.000 -0.093 0.000 0.835 141 D CB -0.165 40.597 40.800 -0.063 0.000 0.966 141 D HN 0.469 nan 8.370 nan 0.000 0.476 142 D N -0.353 119.962 120.400 -0.141 0.000 2.360 142 D HA -0.067 4.572 4.640 -0.001 0.000 0.289 142 D C 1.536 177.729 176.300 -0.179 0.000 1.183 142 D CA 0.060 53.989 54.000 -0.119 0.000 1.082 142 D CB -0.676 40.034 40.800 -0.149 0.000 1.146 142 D HN 0.189 nan 8.370 nan 0.000 0.545 143 H N -1.347 117.605 119.070 -0.197 0.000 2.551 143 H HA 0.322 4.878 4.556 -0.001 0.000 0.271 143 H C 0.446 175.545 175.328 -0.381 0.000 0.984 143 H CA -0.302 55.597 56.048 -0.248 0.000 1.164 143 H CB -0.393 29.279 29.762 -0.149 0.000 1.437 143 H HN 0.125 nan 8.280 nan 0.000 0.550 144 L N 0.269 121.028 121.223 -0.773 0.000 2.472 144 L HA 0.366 4.706 4.340 -0.001 0.000 0.256 144 L C -0.377 176.005 176.870 -0.813 0.000 1.111 144 L CA -0.923 53.523 54.840 -0.657 0.000 0.800 144 L CB 0.605 42.336 42.059 -0.548 0.000 1.286 144 L HN -0.112 nan 8.230 nan 0.000 0.479 145 F N -0.791 118.764 119.950 -0.659 0.000 2.594 145 F HA 0.694 5.220 4.527 -0.001 0.000 0.335 145 F C -0.024 175.377 175.800 -0.665 0.000 1.058 145 F CA -0.808 56.815 58.000 -0.629 0.000 0.981 145 F CB 1.529 40.113 39.000 -0.693 0.000 1.289 145 F HN 0.339 nan 8.300 nan 0.000 0.490 146 R N 0.811 121.291 120.500 -0.033 0.000 2.836 146 R HA 0.851 5.190 4.340 -0.001 0.000 0.269 146 R C -1.771 174.673 176.300 0.239 0.000 1.010 146 R CA -1.195 54.941 56.100 0.061 0.000 0.930 146 R CB 2.819 33.132 30.300 0.021 0.000 1.218 146 R HN 0.684 nan 8.270 nan 0.000 0.473 147 K N 1.430 121.902 120.400 0.121 0.000 2.562 147 K HA 0.423 4.743 4.320 -0.001 0.000 0.267 147 K C -1.890 174.680 176.600 -0.050 0.000 0.938 147 K CA -0.690 55.675 56.287 0.129 0.000 0.840 147 K CB 1.775 34.354 32.500 0.132 0.000 1.390 147 K HN 0.447 nan 8.250 nan 0.000 0.428 148 F N 1.541 121.532 119.950 0.068 0.000 2.508 148 F HA 0.441 4.968 4.527 -0.001 0.000 0.325 148 F C -0.192 175.406 175.800 -0.337 0.000 1.090 148 F CA -0.554 57.375 58.000 -0.119 0.000 0.945 148 F CB 1.728 40.566 39.000 -0.269 0.000 1.156 148 F HN 0.484 nan 8.300 nan 0.000 0.463 149 H N 0.993 119.914 119.070 -0.248 0.000 2.572 149 H HA 0.587 5.143 4.556 -0.001 0.000 0.359 149 H C -1.455 173.869 175.328 -0.008 0.000 1.134 149 H CA -0.786 55.209 56.048 -0.089 0.000 1.187 149 H CB 1.492 31.191 29.762 -0.106 0.000 1.597 149 H HN 0.454 nan 8.280 nan 0.000 0.524 150 Y N 1.679 122.295 120.300 0.527 0.000 2.499 150 Y HA 0.479 5.029 4.550 -0.001 0.000 0.347 150 Y C -1.060 174.804 175.900 -0.060 0.000 0.987 150 Y CA -1.111 57.163 58.100 0.290 0.000 1.044 150 Y CB 1.826 40.350 38.460 0.107 0.000 1.245 150 Y HN 0.398 nan 8.280 nan 0.000 0.461 151 L N 2.701 123.732 121.223 -0.321 0.000 2.439 151 L HA 0.571 4.910 4.340 -0.001 0.000 0.270 151 L C -0.387 176.279 176.870 -0.340 0.000 0.972 151 L CA -0.473 53.948 54.840 -0.699 0.000 0.836 151 L CB 1.686 42.723 42.059 -1.705 0.000 1.255 151 L HN 0.732 nan 8.230 nan 0.000 0.404 152 T N 2.101 116.550 114.554 -0.175 0.000 2.851 152 T HA 0.621 4.971 4.350 -0.001 0.000 0.298 152 T C -0.311 174.397 174.700 0.014 0.000 0.977 152 T CA -0.247 61.817 62.100 -0.060 0.000 1.126 152 T CB 0.306 69.136 68.868 -0.064 0.000 0.916 152 T HN 0.545 nan 8.240 nan 0.000 0.529 153 F N 1.546 121.343 119.950 -0.255 0.000 2.645 153 F HA 0.747 5.274 4.527 -0.001 0.000 0.310 153 F C -2.162 173.555 175.800 -0.138 0.000 1.102 153 F CA -2.399 55.472 58.000 -0.214 0.000 0.952 153 F CB 1.181 39.929 39.000 -0.421 0.000 1.326 153 F HN 0.514 nan 8.300 nan 0.000 0.456 154 L N 4.357 125.482 121.223 -0.164 0.000 2.295 154 L HA 0.651 4.991 4.340 -0.001 0.000 0.281 154 L C -2.537 174.227 176.870 -0.178 0.000 1.018 154 L CA -2.474 52.204 54.840 -0.270 0.000 0.841 154 L CB 0.667 42.664 42.059 -0.104 0.000 1.218 154 L HN 0.437 nan 8.230 nan 0.000 0.424 155 P HA 0.141 nan 4.420 nan 0.000 0.263 155 P C -1.036 176.229 177.300 -0.058 0.000 1.175 155 P CA 0.290 63.329 63.100 -0.100 0.000 0.761 155 P CB 0.637 32.191 31.700 -0.244 0.000 0.794 156 S N 0.756 116.491 115.700 0.058 0.000 2.556 156 S HA 0.288 4.757 4.470 -0.001 0.000 0.280 156 S C 0.819 175.480 174.600 0.101 0.000 1.141 156 S CA -0.105 58.101 58.200 0.011 0.000 0.883 156 S CB 0.388 63.626 63.200 0.064 0.000 1.103 156 S HN 0.481 nan 8.310 nan 0.000 0.453 157 T N 0.597 115.193 114.554 0.071 0.000 3.113 157 T HA 0.049 4.399 4.350 -0.001 0.000 0.263 157 T C 0.749 175.555 174.700 0.176 0.000 1.143 157 T CA 1.575 63.793 62.100 0.196 0.000 1.090 157 T CB -0.531 68.449 68.868 0.187 0.000 0.922 157 T HN 0.572 nan 8.240 nan 0.000 0.521 158 D N 1.371 121.851 120.400 0.133 0.000 2.162 158 D HA 0.041 4.681 4.640 -0.001 0.000 0.203 158 D C 0.730 177.114 176.300 0.139 0.000 0.967 158 D CA 0.767 54.838 54.000 0.119 0.000 0.840 158 D CB 0.121 40.964 40.800 0.073 0.000 0.972 158 D HN 0.539 nan 8.370 nan 0.000 0.482 159 D N -0.611 119.870 120.400 0.135 0.000 2.437 159 D HA 0.428 5.067 4.640 -0.001 0.000 0.259 159 D C -0.213 176.180 176.300 0.155 0.000 1.118 159 D CA -0.401 53.605 54.000 0.009 0.000 1.017 159 D CB 1.407 42.139 40.800 -0.114 0.000 1.120 159 D HN 0.060 nan 8.370 nan 0.000 0.541 160 F N -1.837 118.022 119.950 -0.151 0.000 2.693 160 F HA 0.594 5.121 4.527 -0.001 0.000 0.309 160 F C -1.898 173.698 175.800 -0.339 0.000 1.129 160 F CA -1.147 56.827 58.000 -0.044 0.000 0.948 160 F CB 0.912 39.972 39.000 0.099 0.000 1.315 160 F HN 0.129 nan 8.300 nan 0.000 0.447 161 Y N -0.186 120.246 120.300 0.220 0.000 2.570 161 Y HA 0.676 5.226 4.550 -0.001 0.000 0.345 161 Y C -0.964 175.062 175.900 0.209 0.000 1.014 161 Y CA -1.082 57.115 58.100 0.161 0.000 1.063 161 Y CB 1.938 40.463 38.460 0.108 0.000 1.272 161 Y HN 0.565 nan 8.280 nan 0.000 0.477 162 D N 0.334 120.981 120.400 0.410 0.000 2.934 162 D HA 0.245 4.884 4.640 -0.001 0.000 0.230 162 D C -1.612 174.818 176.300 0.216 0.000 1.204 162 D CA -0.276 53.910 54.000 0.310 0.000 0.873 162 D CB 2.667 43.643 40.800 0.294 0.000 1.645 162 D HN 0.575 nan 8.370 nan 0.000 0.502 163 c N 2.456 121.062 118.600 0.011 0.000 2.281 163 c HA 0.424 4.994 4.570 -0.001 0.000 0.323 163 c C 0.043 173.981 174.090 -0.253 0.000 1.270 163 c CA -0.414 55.708 56.329 -0.345 0.000 1.559 163 c CB -0.184 41.956 42.510 -0.617 0.000 2.239 163 c HN 0.574 nan 8.230 nan 0.000 0.488 164 E N 4.472 124.518 120.200 -0.257 0.000 2.109 164 E HA 0.562 4.912 4.350 -0.001 0.000 0.278 164 E C -1.161 175.272 176.600 -0.279 0.000 0.954 164 E CA -0.318 55.963 56.400 -0.199 0.000 0.779 164 E CB 1.160 30.790 29.700 -0.118 0.000 1.093 164 E HN 0.648 nan 8.360 nan 0.000 0.401 165 V N 4.316 124.070 119.914 -0.267 0.000 2.417 165 V HA 0.282 4.401 4.120 -0.001 0.000 0.291 165 V C -0.431 175.519 176.094 -0.240 0.000 1.024 165 V CA -0.773 61.345 62.300 -0.305 0.000 0.861 165 V CB 1.686 33.299 31.823 -0.350 0.000 0.985 165 V HN 0.680 nan 8.190 nan 0.000 0.436 166 D N 2.276 122.528 120.400 -0.248 0.000 2.391 166 D HA 0.519 5.158 4.640 -0.001 0.000 0.245 166 D C -1.100 175.054 176.300 -0.242 0.000 1.069 166 D CA -0.205 53.654 54.000 -0.235 0.000 0.831 166 D CB 1.394 42.039 40.800 -0.260 0.000 1.204 166 D HN 0.733 nan 8.370 nan 0.000 0.503 167 H N 1.717 120.593 119.070 -0.322 0.000 2.851 167 H HA 0.264 4.819 4.556 -0.001 0.000 0.372 167 H C 0.045 175.248 175.328 -0.208 0.000 1.158 167 H CA -0.809 55.062 56.048 -0.296 0.000 1.159 167 H CB 0.856 30.488 29.762 -0.217 0.000 1.757 167 H HN 0.465 nan 8.280 nan 0.000 0.546 168 W N 2.170 123.133 121.300 -0.561 0.000 2.389 168 W HA -0.035 4.624 4.660 -0.001 0.000 0.267 168 W C 1.914 178.353 176.519 -0.134 0.000 1.219 168 W CA 0.869 58.026 57.345 -0.314 0.000 1.189 168 W CB 0.262 29.520 29.460 -0.337 0.000 1.129 168 W HN 0.775 nan 8.180 nan 0.000 0.581 169 G N -0.358 108.579 108.800 0.229 0.000 3.042 169 G HA2 0.198 4.157 3.960 -0.001 0.000 0.212 169 G HA3 0.198 4.157 3.960 -0.001 0.000 0.212 169 G C 0.094 175.089 174.900 0.158 0.000 1.166 169 G CA -0.296 44.968 45.100 0.274 0.000 0.767 169 G HN 0.013 nan 8.290 nan 0.000 0.546 170 L N 0.148 121.433 121.223 0.105 0.000 2.317 170 L HA 0.336 4.676 4.340 -0.001 0.000 0.281 170 L C 1.438 178.321 176.870 0.021 0.000 1.024 170 L CA -0.592 54.270 54.840 0.035 0.000 0.810 170 L CB 2.285 44.338 42.059 -0.011 0.000 1.240 170 L HN 0.191 nan 8.230 nan 0.000 0.427 171 E N 2.134 122.343 120.200 0.015 0.000 2.110 171 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 171 E C -0.200 176.397 176.600 -0.005 0.000 0.988 171 E CA 1.187 57.595 56.400 0.013 0.000 0.804 171 E CB 0.457 30.161 29.700 0.008 0.000 0.745 171 E HN 0.649 nan 8.360 nan 0.000 0.458 172 E N -0.236 119.951 120.200 -0.022 0.000 2.390 172 E HA 0.322 4.671 4.350 -0.001 0.000 0.277 172 E C -2.657 173.908 176.600 -0.058 0.000 0.939 172 E CA -2.397 53.980 56.400 -0.038 0.000 0.769 172 E CB 2.101 31.783 29.700 -0.029 0.000 1.251 172 E HN -0.039 nan 8.360 nan 0.000 0.450 173 P HA -0.097 nan 4.420 nan 0.000 0.266 173 P C -1.124 176.126 177.300 -0.084 0.000 1.180 173 P CA -0.000 63.041 63.100 -0.098 0.000 0.765 173 P CB 0.375 32.016 31.700 -0.098 0.000 0.806 174 L N 3.428 124.587 121.223 -0.105 0.000 2.296 174 L HA 0.453 4.792 4.340 -0.001 0.000 0.286 174 L C 0.139 176.953 176.870 -0.093 0.000 1.023 174 L CA -0.229 54.555 54.840 -0.094 0.000 0.812 174 L CB 0.791 42.782 42.059 -0.114 0.000 1.223 174 L HN 0.241 nan 8.230 nan 0.000 0.421 175 R N 4.155 124.624 120.500 -0.052 0.000 2.393 175 R HA 0.486 4.826 4.340 -0.001 0.000 0.315 175 R C -1.150 175.161 176.300 0.018 0.000 0.952 175 R CA -0.754 55.334 56.100 -0.021 0.000 0.842 175 R CB 0.883 31.191 30.300 0.013 0.000 1.163 175 R HN 0.375 nan 8.270 nan 0.000 0.450 176 K N 2.998 123.414 120.400 0.027 0.000 2.307 176 K HA 0.185 4.504 4.320 -0.001 0.000 0.263 176 K C -0.881 175.833 176.600 0.191 0.000 0.973 176 K CA -0.818 55.520 56.287 0.084 0.000 0.846 176 K CB 1.497 34.018 32.500 0.035 0.000 1.100 176 K HN 0.588 nan 8.250 nan 0.000 0.438 177 H N 0.910 120.057 119.070 0.129 0.000 2.511 177 H HA 0.405 4.960 4.556 -0.001 0.000 0.346 177 H C -1.262 174.238 175.328 0.287 0.000 1.128 177 H CA 0.133 56.299 56.048 0.196 0.000 1.342 177 H CB 0.798 30.619 29.762 0.097 0.000 1.470 177 H HN 0.628 nan 8.280 nan 0.000 0.546 178 W N 4.510 125.571 121.300 -0.398 0.000 3.425 178 W HA 0.346 5.006 4.660 -0.001 0.000 0.318 178 W C -1.703 174.732 176.519 -0.141 0.000 1.201 178 W CA -0.472 56.786 57.345 -0.144 0.000 1.212 178 W CB 1.226 30.683 29.460 -0.005 0.000 1.355 178 W HN 0.794 nan 8.180 nan 0.000 0.515 179 E N 4.120 123.757 120.200 -0.939 0.000 2.407 179 E HA 0.361 4.711 4.350 -0.001 0.000 0.279 179 E C -1.715 174.242 176.600 -1.072 0.000 1.012 179 E CA -1.124 54.940 56.400 -0.560 0.000 0.800 179 E CB 1.869 31.542 29.700 -0.045 0.000 1.276 179 E HN 0.252 nan 8.360 nan 0.000 0.452 180 F N 1.291 120.951 119.950 -0.483 0.000 2.506 180 F HA 0.417 4.944 4.527 -0.001 0.000 0.351 180 F C -0.030 175.669 175.800 -0.169 0.000 1.136 180 F CA 0.999 58.864 58.000 -0.225 0.000 1.298 180 F CB 0.693 39.767 39.000 0.124 0.000 1.145 180 F HN 0.696 nan 8.300 nan 0.000 0.593 181 E N 3.488 122.982 120.200 -1.177 0.000 2.265 181 E HA 0.556 4.906 4.350 -0.001 0.000 0.262 181 E C -0.184 175.713 176.600 -1.171 0.000 0.889 181 E CA -0.332 55.550 56.400 -0.863 0.000 0.789 181 E CB 0.259 29.686 29.700 -0.455 0.000 1.221 181 E HN 1.064 nan 8.360 nan 0.000 0.414 182 E N 0.000 119.703 120.200 -0.828 0.000 2.725 182 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 182 E CA 0.000 56.183 56.400 -0.362 0.000 0.976 182 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440