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 1kt2_1_C DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA EFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVDKANL 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 0.000 176.122 176.117 0.009 0.000 1.063 1 I CA 0.000 61.307 61.300 0.011 0.000 1.566 1 I CB 0.000 38.011 38.000 0.019 0.000 1.214 2 K N 4.430 124.833 120.400 0.006 0.000 2.571 2 K HA 0.351 4.671 4.320 0.000 0.000 0.252 2 K C -1.728 174.863 176.600 -0.016 0.000 0.956 2 K CA -0.600 55.685 56.287 -0.004 0.000 0.822 2 K CB 1.588 34.077 32.500 -0.018 0.000 1.286 2 K HN 0.408 nan 8.250 nan 0.000 0.439 3 E N 3.092 123.294 120.200 0.002 0.000 2.070 3 E HA 0.132 4.482 4.350 0.000 0.000 0.261 3 E C -1.103 175.388 176.600 -0.182 0.000 0.926 3 E CA -0.289 56.103 56.400 -0.012 0.000 0.760 3 E CB 1.489 31.316 29.700 0.212 0.000 1.133 3 E HN 0.479 nan 8.360 nan 0.000 0.420 4 E N 2.900 122.842 120.200 -0.429 0.000 2.130 4 E HA 0.196 4.546 4.350 0.000 0.000 0.284 4 E C -0.510 175.628 176.600 -0.770 0.000 1.018 4 E CA -0.212 55.945 56.400 -0.404 0.000 0.817 4 E CB 0.609 30.155 29.700 -0.257 0.000 1.078 4 E HN 0.374 nan 8.360 nan 0.000 0.396 5 H N 1.050 120.083 119.070 -0.062 0.000 3.008 5 H HA 0.421 4.977 4.556 0.000 0.000 0.354 5 H C -0.890 174.356 175.328 -0.136 0.000 1.252 5 H CA -0.744 55.213 56.048 -0.152 0.000 1.117 5 H CB 2.297 32.035 29.762 -0.040 0.000 1.857 5 H HN 0.337 nan 8.280 nan 0.000 0.547 6 T N 2.253 116.746 114.554 -0.102 0.000 2.991 6 T HA 0.478 4.828 4.350 0.000 0.000 0.303 6 T C 0.103 174.764 174.700 -0.065 0.000 1.015 6 T CA -0.542 61.514 62.100 -0.074 0.000 1.007 6 T CB 1.097 69.903 68.868 -0.103 0.000 1.034 6 T HN 0.294 nan 8.240 nan 0.000 0.446 7 I N 3.560 124.132 120.570 0.003 0.000 2.433 7 I HA 0.570 4.740 4.170 0.000 0.000 0.292 7 I C -0.689 175.333 176.117 -0.159 0.000 1.001 7 I CA -0.920 60.380 61.300 0.000 0.000 1.119 7 I CB 1.655 39.708 38.000 0.089 0.000 1.289 7 I HN 0.479 nan 8.210 nan 0.000 0.438 8 I N 5.350 125.760 120.570 -0.266 0.000 2.498 8 I HA 0.260 4.430 4.170 0.000 0.000 0.290 8 I C -0.431 175.324 176.117 -0.602 0.000 1.032 8 I CA -0.533 60.566 61.300 -0.334 0.000 1.073 8 I CB 2.109 39.987 38.000 -0.203 0.000 1.251 8 I HN 0.550 nan 8.210 nan 0.000 0.426 9 Q N 5.816 125.241 119.800 -0.624 0.000 2.430 9 Q HA 0.651 4.991 4.340 0.000 0.000 0.245 9 Q C -1.064 174.675 176.000 -0.436 0.000 1.021 9 Q CA -0.619 54.732 55.803 -0.754 0.000 0.867 9 Q CB 1.270 29.684 28.738 -0.539 0.000 1.210 9 Q HN 0.778 nan 8.270 nan 0.000 0.487 10 A N 4.807 127.386 122.820 -0.401 0.000 2.276 10 A HA 0.550 4.870 4.320 0.000 0.000 0.316 10 A C -0.904 176.539 177.584 -0.236 0.000 1.229 10 A CA -0.496 51.422 52.037 -0.197 0.000 0.851 10 A CB 0.557 19.522 19.000 -0.059 0.000 1.165 10 A HN 0.851 nan 8.150 nan 0.000 0.513 11 E N 1.388 121.538 120.200 -0.082 0.000 2.335 11 E HA 0.685 5.035 4.350 0.000 0.000 0.280 11 E C -1.277 175.388 176.600 0.108 0.000 0.918 11 E CA -0.683 55.673 56.400 -0.072 0.000 0.765 11 E CB 1.562 31.258 29.700 -0.006 0.000 1.218 11 E HN 0.770 nan 8.360 nan 0.000 0.425 12 F N 0.308 120.337 119.950 0.131 0.000 2.662 12 F HA 0.742 5.269 4.527 -0.000 0.000 0.312 12 F C -2.077 173.826 175.800 0.172 0.000 1.113 12 F CA -1.430 56.649 58.000 0.131 0.000 0.951 12 F CB 1.278 40.328 39.000 0.083 0.000 1.344 12 F HN 0.517 nan 8.300 nan 0.000 0.462 13 Y N 2.001 122.543 120.300 0.403 0.000 2.477 13 Y HA 0.769 5.319 4.550 0.000 0.000 0.347 13 Y C -2.074 173.990 175.900 0.274 0.000 0.981 13 Y CA -1.457 56.812 58.100 0.281 0.000 1.033 13 Y CB 2.005 40.551 38.460 0.144 0.000 1.245 13 Y HN 0.939 nan 8.280 nan 0.000 0.455 14 L N 6.071 127.046 121.223 -0.413 0.000 2.381 14 L HA 0.732 5.072 4.340 0.000 0.000 0.268 14 L C -1.977 174.693 176.870 -0.334 0.000 0.997 14 L CA -0.584 54.088 54.840 -0.279 0.000 0.818 14 L CB 1.763 43.684 42.059 -0.230 0.000 1.310 14 L HN 0.712 nan 8.230 nan 0.000 0.416 15 L N 5.417 126.559 121.223 -0.135 0.000 2.388 15 L HA 0.581 4.921 4.340 0.000 0.000 0.264 15 L C -1.402 175.427 176.870 -0.067 0.000 0.998 15 L CA -1.331 53.468 54.840 -0.068 0.000 0.817 15 L CB 2.478 44.551 42.059 0.024 0.000 1.338 15 L HN 0.565 nan 8.230 nan 0.000 0.414 16 P HA -0.050 nan 4.420 nan 0.000 0.229 16 P C 0.330 177.615 177.300 -0.024 0.000 1.160 16 P CA 0.596 63.675 63.100 -0.034 0.000 0.777 16 P CB 0.231 31.904 31.700 -0.044 0.000 0.814 17 D N 1.302 121.683 120.400 -0.031 0.000 2.393 17 D HA -0.128 4.512 4.640 0.000 0.000 0.220 17 D C 0.447 176.719 176.300 -0.048 0.000 0.974 17 D CA 0.616 54.609 54.000 -0.012 0.000 0.931 17 D CB -0.582 40.220 40.800 0.003 0.000 0.889 17 D HN 0.201 nan 8.370 nan 0.000 0.512 18 K N 0.363 120.698 120.400 -0.109 0.000 3.311 18 K HA -0.222 4.098 4.320 0.000 0.000 0.270 18 K C -0.513 175.975 176.600 -0.187 0.000 0.927 18 K CA 0.473 56.688 56.287 -0.121 0.000 0.706 18 K CB -0.762 31.794 32.500 0.093 0.000 1.418 18 K HN 0.213 nan 8.250 nan 0.000 0.459 19 R N -0.176 120.096 120.500 -0.380 0.000 2.732 19 R HA 0.666 5.006 4.340 0.000 0.000 0.278 19 R C 0.596 176.755 176.300 -0.236 0.000 0.976 19 R CA -0.407 55.595 56.100 -0.163 0.000 0.963 19 R CB 1.954 32.242 30.300 -0.020 0.000 1.150 19 R HN 0.322 nan 8.270 nan 0.000 0.478 20 G N -0.487 108.325 108.800 0.019 0.000 2.725 20 G HA2 0.564 4.524 3.960 0.000 0.000 0.288 20 G HA3 0.564 4.524 3.960 0.000 0.000 0.288 20 G C -1.549 173.201 174.900 -0.249 0.000 1.399 20 G CA -0.342 44.775 45.100 0.028 0.000 0.859 20 G HN 0.434 nan 8.290 nan 0.000 0.479 21 E N -0.955 118.940 120.200 -0.510 0.000 2.451 21 E HA 0.422 4.772 4.350 0.000 0.000 0.295 21 E C -2.382 174.079 176.600 -0.230 0.000 0.966 21 E CA -0.688 55.433 56.400 -0.464 0.000 0.808 21 E CB 2.161 31.316 29.700 -0.907 0.000 1.242 21 E HN 0.374 nan 8.360 nan 0.000 0.412 22 F N 6.086 125.972 119.950 -0.107 0.000 2.539 22 F HA 0.582 5.109 4.527 -0.000 0.000 0.328 22 F C -1.269 174.530 175.800 -0.002 0.000 1.148 22 F CA -0.440 57.554 58.000 -0.009 0.000 0.940 22 F CB 1.161 40.218 39.000 0.096 0.000 1.194 22 F HN 0.545 nan 8.300 nan 0.000 0.438 23 M N 4.455 123.857 119.600 -0.331 0.000 2.618 23 M HA 0.699 5.179 4.480 0.000 0.000 0.281 23 M C -2.336 173.723 176.300 -0.401 0.000 1.267 23 M CA -0.595 54.534 55.300 -0.285 0.000 0.845 23 M CB 2.129 34.669 32.600 -0.100 0.000 1.732 23 M HN 0.291 nan 8.290 nan 0.000 0.461 24 F N 0.830 120.278 119.950 -0.836 0.000 2.520 24 F HA 0.631 5.158 4.527 0.000 0.000 0.322 24 F C -0.775 174.833 175.800 -0.320 0.000 1.103 24 F CA -0.724 56.900 58.000 -0.628 0.000 0.926 24 F CB 1.579 40.080 39.000 -0.832 0.000 1.154 24 F HN 0.743 nan 8.300 nan 0.000 0.453 25 D N 3.376 123.704 120.400 -0.120 0.000 2.498 25 D HA 0.255 4.895 4.640 0.000 0.000 0.247 25 D C -1.782 174.569 176.300 0.085 0.000 1.070 25 D CA -0.258 53.741 54.000 -0.001 0.000 0.842 25 D CB 1.866 42.646 40.800 -0.033 0.000 1.361 25 D HN 0.334 nan 8.370 nan 0.000 0.484 26 F N 3.379 123.320 119.950 -0.016 0.000 2.460 26 F HA 0.226 4.753 4.527 0.000 0.000 0.341 26 F C 0.077 175.892 175.800 0.024 0.000 1.130 26 F CA -0.742 57.254 58.000 -0.007 0.000 0.962 26 F CB 0.785 39.768 39.000 -0.028 0.000 1.171 26 F HN 0.299 nan 8.300 nan 0.000 0.436 27 D N 4.469 124.537 120.400 -0.553 0.000 2.782 27 D HA -0.221 4.419 4.640 0.000 0.000 0.231 27 D C 1.274 177.490 176.300 -0.141 0.000 1.163 27 D CA 1.830 55.589 54.000 -0.401 0.000 0.680 27 D CB -1.097 39.385 40.800 -0.530 0.000 1.062 27 D HN 1.235 nan 8.370 nan 0.000 0.425 28 G N -0.982 107.784 108.800 -0.056 0.000 2.218 28 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 28 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 28 G C -0.229 174.728 174.900 0.095 0.000 0.994 28 G CA 0.168 45.284 45.100 0.027 0.000 0.637 28 G HN 0.407 nan 8.290 nan 0.000 0.505 29 D N 0.645 121.113 120.400 0.113 0.000 2.252 29 D HA 0.433 5.073 4.640 0.000 0.000 0.245 29 D C -0.087 176.320 176.300 0.179 0.000 1.009 29 D CA -0.465 53.632 54.000 0.161 0.000 0.870 29 D CB 1.764 42.675 40.800 0.185 0.000 1.251 29 D HN 0.371 nan 8.370 nan 0.000 0.460 30 E N 1.460 121.770 120.200 0.183 0.000 2.344 30 E HA 0.083 4.433 4.350 0.000 0.000 0.270 30 E C 0.590 177.327 176.600 0.228 0.000 1.021 30 E CA -0.183 56.320 56.400 0.172 0.000 0.887 30 E CB 0.751 30.561 29.700 0.183 0.000 0.997 30 E HN 0.409 nan 8.360 nan 0.000 0.429 31 I N 4.609 125.273 120.570 0.156 0.000 2.628 31 I HA 0.075 4.245 4.170 0.000 0.000 0.255 31 I C 0.363 176.728 176.117 0.414 0.000 1.119 31 I CA 0.449 61.882 61.300 0.221 0.000 1.448 31 I CB 0.100 38.224 38.000 0.207 0.000 1.133 31 I HN 0.483 nan 8.210 nan 0.000 0.438 32 F N -0.567 119.418 119.950 0.058 0.000 2.900 32 F HA 0.467 4.994 4.527 0.000 0.000 0.321 32 F C -1.169 174.615 175.800 -0.027 0.000 1.160 32 F CA -1.244 56.678 58.000 -0.131 0.000 0.890 32 F CB 0.801 39.370 39.000 -0.718 0.000 1.334 32 F HN -0.029 nan 8.300 nan 0.000 0.459 33 H N -0.830 118.276 119.070 0.059 0.000 3.037 33 H HA 0.709 5.265 4.556 0.000 0.000 0.355 33 H C -2.219 173.226 175.328 0.194 0.000 1.263 33 H CA -1.086 54.990 56.048 0.047 0.000 1.129 33 H CB 1.383 31.163 29.762 0.030 0.000 1.861 33 H HN 0.719 nan 8.280 nan 0.000 0.546 34 V N 2.306 122.402 119.914 0.303 0.000 2.383 34 V HA 0.029 4.149 4.120 0.000 0.000 0.275 34 V C 0.442 176.661 176.094 0.207 0.000 1.036 34 V CA -0.375 62.037 62.300 0.186 0.000 0.889 34 V CB 1.022 32.974 31.823 0.214 0.000 0.985 34 V HN 0.750 nan 8.190 nan 0.000 0.459 35 D N 4.996 125.460 120.400 0.108 0.000 2.358 35 D HA 0.068 4.708 4.640 0.000 0.000 0.258 35 D C 1.036 177.406 176.300 0.117 0.000 1.223 35 D CA -0.340 53.753 54.000 0.154 0.000 0.886 35 D CB 1.082 41.937 40.800 0.092 0.000 1.120 35 D HN 0.276 nan 8.370 nan 0.000 0.482 36 I N 3.699 124.347 120.570 0.130 0.000 2.110 36 I HA -0.220 3.950 4.170 0.000 0.000 0.236 36 I C 1.988 178.153 176.117 0.080 0.000 1.068 36 I CA 0.983 62.345 61.300 0.102 0.000 1.333 36 I CB -1.153 36.915 38.000 0.114 0.000 1.054 36 I HN 0.494 nan 8.210 nan 0.000 0.402 37 E N 1.231 121.481 120.200 0.084 0.000 2.396 37 E HA -0.190 4.160 4.350 0.000 0.000 0.200 37 E C 1.512 178.145 176.600 0.055 0.000 1.023 37 E CA 0.949 57.391 56.400 0.069 0.000 0.857 37 E CB -0.197 29.547 29.700 0.073 0.000 0.775 37 E HN 0.605 nan 8.360 nan 0.000 0.525 38 K N -0.605 119.828 120.400 0.054 0.000 2.477 38 K HA 0.138 4.458 4.320 0.000 0.000 0.208 38 K C 0.060 176.678 176.600 0.028 0.000 1.117 38 K CA 0.043 56.354 56.287 0.040 0.000 1.039 38 K CB 0.909 33.434 32.500 0.042 0.000 0.937 38 K HN -0.163 nan 8.250 nan 0.000 0.570 39 S N 2.510 118.230 115.700 0.033 0.000 3.491 39 S HA -0.212 4.258 4.470 0.000 0.000 0.371 39 S C -0.320 174.282 174.600 0.004 0.000 0.980 39 S CA 1.423 59.634 58.200 0.018 0.000 1.204 39 S CB -1.632 61.571 63.200 0.006 0.000 0.915 39 S HN 0.643 nan 8.310 nan 0.000 0.482 40 E N -1.372 118.831 120.200 0.005 0.000 2.369 40 E HA 0.628 4.978 4.350 0.000 0.000 0.270 40 E C -0.864 175.705 176.600 -0.052 0.000 0.909 40 E CA -1.162 55.228 56.400 -0.016 0.000 0.775 40 E CB 1.221 30.917 29.700 -0.007 0.000 1.270 40 E HN -0.016 nan 8.360 nan 0.000 0.445 41 T N 2.172 116.668 114.554 -0.097 0.000 2.761 41 T HA 0.259 4.609 4.350 0.000 0.000 0.296 41 T C -0.221 174.263 174.700 -0.360 0.000 0.934 41 T CA -0.365 61.571 62.100 -0.273 0.000 1.091 41 T CB 0.003 68.605 68.868 -0.444 0.000 0.896 41 T HN 0.293 nan 8.240 nan 0.000 0.515 42 I N 4.296 124.616 120.570 -0.417 0.000 2.337 42 I HA 0.257 4.427 4.170 0.000 0.000 0.285 42 I C -0.292 175.691 176.117 -0.223 0.000 1.041 42 I CA -1.508 59.598 61.300 -0.323 0.000 1.199 42 I CB 0.298 38.011 38.000 -0.479 0.000 1.370 42 I HN 0.683 nan 8.210 nan 0.000 0.470 43 W N 5.400 126.756 121.300 0.094 0.000 2.253 43 W HA 0.227 4.887 4.660 0.000 0.000 0.322 43 W C 1.769 178.422 176.519 0.224 0.000 1.342 43 W CA -0.428 57.056 57.345 0.232 0.000 1.218 43 W CB 0.384 29.973 29.460 0.215 0.000 1.205 43 W HN 0.472 nan 8.180 nan 0.000 0.551 44 R N 2.175 123.005 120.500 0.551 0.000 2.083 44 R HA -0.033 4.307 4.340 0.000 0.000 0.237 44 R C 0.084 176.491 176.300 0.177 0.000 1.137 44 R CA 1.564 57.891 56.100 0.378 0.000 0.951 44 R CB -0.501 30.070 30.300 0.452 0.000 0.851 44 R HN 0.563 nan 8.270 nan 0.000 0.434 45 L N 0.880 122.084 121.223 -0.032 0.000 2.319 45 L HA 0.236 4.576 4.340 0.000 0.000 0.281 45 L C 0.690 177.340 176.870 -0.366 0.000 1.005 45 L CA -0.594 53.973 54.840 -0.455 0.000 0.828 45 L CB 1.808 43.204 42.059 -1.105 0.000 1.227 45 L HN 0.097 nan 8.230 nan 0.000 0.415 46 E N 1.904 122.015 120.200 -0.148 0.000 2.187 46 E HA -0.276 4.074 4.350 0.000 0.000 0.199 46 E C 1.641 178.146 176.600 -0.158 0.000 1.004 46 E CA 1.988 58.345 56.400 -0.071 0.000 0.813 46 E CB 0.213 29.881 29.700 -0.052 0.000 0.736 46 E HN 0.719 nan 8.360 nan 0.000 0.468 47 E N -0.958 119.098 120.200 -0.240 0.000 2.204 47 E HA -0.200 4.150 4.350 0.000 0.000 0.195 47 E C 1.553 178.152 176.600 -0.001 0.000 0.990 47 E CA 0.920 57.234 56.400 -0.143 0.000 0.821 47 E CB -0.478 29.158 29.700 -0.108 0.000 0.750 47 E HN 0.262 nan 8.360 nan 0.000 0.477 48 F N 2.070 122.012 119.950 -0.014 0.000 2.216 48 F HA 0.003 4.530 4.527 0.000 0.000 0.300 48 F C 2.627 178.049 175.800 -0.629 0.000 1.085 48 F CA 0.450 58.391 58.000 -0.099 0.000 1.326 48 F CB -1.082 37.929 39.000 0.019 0.000 1.027 48 F HN 0.091 nan 8.300 nan 0.000 0.497 49 A N 0.593 122.940 122.820 -0.787 0.000 2.148 49 A HA -0.234 4.086 4.320 0.000 0.000 0.222 49 A C 1.872 179.068 177.584 -0.646 0.000 1.161 49 A CA 1.761 53.115 52.037 -1.137 0.000 0.662 49 A CB -1.043 17.569 19.000 -0.648 0.000 0.799 49 A HN 0.574 nan 8.150 nan 0.000 0.466 50 K N -2.534 117.543 120.400 -0.538 0.000 2.493 50 K HA 0.417 4.737 4.320 0.000 0.000 0.207 50 K C -0.279 175.801 176.600 -0.866 0.000 1.033 50 K CA -0.126 55.785 56.287 -0.627 0.000 1.161 50 K CB -0.047 32.060 32.500 -0.655 0.000 0.873 50 K HN 0.286 nan 8.250 nan 0.000 0.491 51 F N 0.316 120.101 119.950 -0.275 0.000 2.871 51 F HA 0.423 4.950 4.527 0.000 0.000 0.344 51 F C 0.514 176.204 175.800 -0.182 0.000 1.078 51 F CA -0.462 57.425 58.000 -0.189 0.000 1.149 51 F CB 1.399 40.307 39.000 -0.153 0.000 1.087 51 F HN 0.205 nan 8.300 nan 0.000 0.557 52 A N -0.347 122.390 122.820 -0.138 0.000 2.493 52 A HA 0.819 5.139 4.320 0.000 0.000 0.300 52 A C -0.985 176.612 177.584 0.021 0.000 1.152 52 A CA -0.071 51.950 52.037 -0.027 0.000 0.643 52 A CB 0.830 19.888 19.000 0.097 0.000 1.316 52 A HN 0.119 nan 8.150 nan 0.000 0.469 53 S N -1.157 114.668 115.700 0.208 0.000 2.596 53 S HA 0.838 5.308 4.470 0.000 0.000 0.270 53 S C -1.297 173.436 174.600 0.220 0.000 1.155 53 S CA -0.529 57.825 58.200 0.257 0.000 0.827 53 S CB 1.530 64.787 63.200 0.095 0.000 1.130 53 S HN 1.962 nan 8.310 nan 0.000 0.467 54 F N 0.516 120.399 119.950 -0.111 0.000 2.615 54 F HA 0.449 4.976 4.527 -0.000 0.000 0.312 54 F C -0.917 174.751 175.800 -0.220 0.000 1.119 54 F CA -0.558 57.273 58.000 -0.280 0.000 0.979 54 F CB 1.900 40.477 39.000 -0.706 0.000 1.266 54 F HN 0.791 nan 8.300 nan 0.000 0.444 55 E N 4.768 124.411 120.200 -0.928 0.000 1.791 55 E HA 0.296 4.646 4.350 0.000 0.000 0.263 55 E C 0.947 177.135 176.600 -0.687 0.000 1.213 55 E CA 0.221 56.223 56.400 -0.663 0.000 0.991 55 E CB 0.747 30.118 29.700 -0.548 0.000 1.068 55 E HN 0.757 nan 8.360 nan 0.000 0.417 56 A N 3.399 126.032 122.820 -0.312 0.000 1.940 56 A HA -0.298 4.022 4.320 0.000 0.000 0.221 56 A C 1.957 179.433 177.584 -0.180 0.000 1.190 56 A CA 1.416 53.376 52.037 -0.129 0.000 0.647 56 A CB -0.148 18.826 19.000 -0.044 0.000 0.821 56 A HN 0.482 nan 8.150 nan 0.000 0.457 57 Q N -0.673 119.016 119.800 -0.186 0.000 2.291 57 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 57 Q C 2.120 178.008 176.000 -0.187 0.000 0.976 57 Q CA 1.261 56.975 55.803 -0.149 0.000 0.875 57 Q CB -0.786 27.881 28.738 -0.119 0.000 0.927 57 Q HN 0.715 nan 8.270 nan 0.000 0.450 58 G N 0.723 109.344 108.800 -0.299 0.000 2.434 58 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 58 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 58 G C 1.550 176.282 174.900 -0.280 0.000 1.202 58 G CA 1.086 46.009 45.100 -0.295 0.000 0.788 58 G HN 0.453 nan 8.290 nan 0.000 0.539 59 A N 0.484 123.034 122.820 -0.450 0.000 1.948 59 A HA 0.021 4.341 4.320 0.000 0.000 0.220 59 A C 2.425 179.870 177.584 -0.231 0.000 1.177 59 A CA 1.346 52.957 52.037 -0.709 0.000 0.636 59 A CB -0.421 17.909 19.000 -1.116 0.000 0.815 59 A HN 0.367 nan 8.150 nan 0.000 0.449 60 L N -1.197 119.943 121.223 -0.139 0.000 2.141 60 L HA -0.179 4.161 4.340 0.000 0.000 0.209 60 L C 3.055 179.909 176.870 -0.028 0.000 1.094 60 L CA 0.915 55.730 54.840 -0.041 0.000 0.763 60 L CB -0.508 41.529 42.059 -0.036 0.000 0.908 60 L HN 0.484 nan 8.230 nan 0.000 0.437 61 A N 0.049 122.838 122.820 -0.052 0.000 1.898 61 A HA -0.216 4.104 4.320 0.000 0.000 0.216 61 A C 1.992 179.581 177.584 0.008 0.000 1.181 61 A CA 1.854 53.873 52.037 -0.029 0.000 0.620 61 A CB -0.549 18.426 19.000 -0.041 0.000 0.819 61 A HN 0.372 nan 8.150 nan 0.000 0.442 62 N N 0.033 118.756 118.700 0.038 0.000 2.104 62 N HA -0.118 4.622 4.740 0.000 0.000 0.190 62 N C 1.468 177.052 175.510 0.124 0.000 1.024 62 N CA 1.508 54.631 53.050 0.122 0.000 0.853 62 N CB -0.221 38.421 38.487 0.259 0.000 1.008 62 N HN 0.377 nan 8.380 nan 0.000 0.424 63 I N 0.574 121.215 120.570 0.117 0.000 2.252 63 I HA -0.111 4.059 4.170 0.000 0.000 0.245 63 I C 2.183 178.291 176.117 -0.015 0.000 1.102 63 I CA 0.729 62.088 61.300 0.099 0.000 1.385 63 I CB -1.656 36.416 38.000 0.121 0.000 1.064 63 I HN 0.061 nan 8.210 nan 0.000 0.414 64 A N 0.682 123.482 122.820 -0.033 0.000 1.940 64 A HA -0.154 4.166 4.320 0.000 0.000 0.219 64 A C 2.530 180.066 177.584 -0.080 0.000 1.176 64 A CA 1.964 53.949 52.037 -0.087 0.000 0.631 64 A CB -0.878 18.091 19.000 -0.052 0.000 0.814 64 A HN 0.271 nan 8.150 nan 0.000 0.446 65 V N 0.265 120.166 119.914 -0.022 0.000 2.488 65 V HA -0.158 3.962 4.120 0.000 0.000 0.246 65 V C 2.007 178.106 176.094 0.009 0.000 1.046 65 V CA 1.899 64.198 62.300 -0.002 0.000 1.053 65 V CB -0.682 31.159 31.823 0.029 0.000 0.679 65 V HN 0.486 nan 8.190 nan 0.000 0.458 66 D N 0.238 120.659 120.400 0.035 0.000 2.144 66 D HA -0.181 4.459 4.640 0.000 0.000 0.199 66 D C 2.126 178.450 176.300 0.041 0.000 0.984 66 D CA 1.235 55.283 54.000 0.080 0.000 0.834 66 D CB -0.119 40.774 40.800 0.155 0.000 0.955 66 D HN 0.395 nan 8.370 nan 0.000 0.465 67 K N 0.799 121.119 120.400 -0.132 0.000 2.103 67 K HA -0.124 4.196 4.320 0.000 0.000 0.207 67 K C 1.985 178.496 176.600 -0.148 0.000 1.048 67 K CA 1.256 57.309 56.287 -0.390 0.000 0.930 67 K CB 0.039 31.984 32.500 -0.926 0.000 0.716 67 K HN 0.011 nan 8.250 nan 0.000 0.444 68 A N 1.561 124.323 122.820 -0.097 0.000 1.872 68 A HA -0.149 4.171 4.320 0.000 0.000 0.214 68 A C 1.767 179.352 177.584 0.002 0.000 1.187 68 A CA 1.515 53.527 52.037 -0.041 0.000 0.614 68 A CB -0.622 18.358 19.000 -0.032 0.000 0.826 68 A HN 0.367 nan 8.150 nan 0.000 0.442 69 N N 0.037 118.748 118.700 0.019 0.000 2.192 69 N HA -0.171 4.569 4.740 0.000 0.000 0.188 69 N C 1.547 177.090 175.510 0.054 0.000 1.013 69 N CA 1.461 54.535 53.050 0.039 0.000 0.863 69 N CB -0.621 37.897 38.487 0.052 0.000 0.990 69 N HN 0.418 nan 8.380 nan 0.000 0.430 70 L N 1.910 123.180 121.223 0.078 0.000 1.989 70 L HA -0.181 4.159 4.340 0.000 0.000 0.211 70 L C 1.492 178.406 176.870 0.074 0.000 1.071 70 L CA 1.918 56.821 54.840 0.106 0.000 0.749 70 L CB -0.888 41.285 42.059 0.191 0.000 0.890 70 L HN 0.022 nan 8.230 nan 0.000 0.431 71 D N -0.794 119.641 120.400 0.060 0.000 2.133 71 D HA -0.190 4.450 4.640 0.000 0.000 0.195 71 D C 2.357 178.675 176.300 0.031 0.000 0.997 71 D CA 1.717 55.742 54.000 0.042 0.000 0.840 71 D CB -0.383 40.434 40.800 0.028 0.000 0.947 71 D HN 0.294 nan 8.370 nan 0.000 0.452 72 V N 1.209 121.140 119.914 0.028 0.000 2.287 72 V HA -0.279 3.841 4.120 0.000 0.000 0.248 72 V C 2.482 178.590 176.094 0.023 0.000 1.053 72 V CA 1.342 63.655 62.300 0.022 0.000 1.027 72 V CB -0.321 31.515 31.823 0.021 0.000 0.646 72 V HN 0.200 nan 8.190 nan 0.000 0.447 73 M N -0.357 119.261 119.600 0.031 0.000 2.067 73 M HA -0.182 4.298 4.480 0.000 0.000 0.260 73 M C 2.132 178.445 176.300 0.021 0.000 1.069 73 M CA 1.722 57.038 55.300 0.027 0.000 1.117 73 M CB -1.355 31.267 32.600 0.036 0.000 1.334 73 M HN 0.296 nan 8.290 nan 0.000 0.407 74 K N 0.017 120.432 120.400 0.026 0.000 2.160 74 K HA -0.222 4.098 4.320 0.000 0.000 0.206 74 K C 2.009 178.616 176.600 0.011 0.000 1.047 74 K CA 1.627 57.925 56.287 0.018 0.000 0.930 74 K CB -0.194 32.320 32.500 0.024 0.000 0.720 74 K HN 0.499 nan 8.250 nan 0.000 0.450 75 E N 1.236 121.444 120.200 0.013 0.000 2.051 75 E HA -0.176 4.174 4.350 0.000 0.000 0.189 75 E C 2.018 178.622 176.600 0.006 0.000 0.979 75 E CA 0.605 57.010 56.400 0.009 0.000 0.803 75 E CB 0.022 29.728 29.700 0.010 0.000 0.761 75 E HN 0.104 nan 8.360 nan 0.000 0.451 76 R N 0.528 121.033 120.500 0.008 0.000 2.377 76 R HA -0.055 4.285 4.340 0.000 0.000 0.207 76 R C 0.632 176.933 176.300 0.002 0.000 1.075 76 R CA 1.366 57.469 56.100 0.005 0.000 1.035 76 R CB -0.017 30.288 30.300 0.008 0.000 0.857 76 R HN 0.205 nan 8.270 nan 0.000 0.475 77 S N -1.634 114.067 115.700 0.001 0.000 3.031 77 S HA 0.094 4.564 4.470 0.000 0.000 0.253 77 S C -0.129 174.469 174.600 -0.004 0.000 0.996 77 S CA -0.387 57.811 58.200 -0.002 0.000 1.098 77 S CB 0.095 63.293 63.200 -0.003 0.000 1.042 77 S HN 0.375 nan 8.310 nan 0.000 0.593 78 N N 3.596 122.294 118.700 -0.003 0.000 2.714 78 N HA -0.214 4.526 4.740 0.000 0.000 0.252 78 N C -0.464 175.042 175.510 -0.007 0.000 1.014 78 N CA 0.988 54.035 53.050 -0.005 0.000 0.735 78 N CB -1.918 36.565 38.487 -0.006 0.000 0.924 78 N HN 0.589 nan 8.380 nan 0.000 0.540 79 N N -2.065 116.631 118.700 -0.005 0.000 2.710 79 N HA -0.200 4.540 4.740 0.000 0.000 0.249 79 N C -0.965 174.536 175.510 -0.015 0.000 1.059 79 N CA 1.634 54.678 53.050 -0.009 0.000 0.720 79 N CB -1.661 36.820 38.487 -0.010 0.000 0.983 79 N HN 0.457 nan 8.380 nan 0.000 0.544 80 T N 1.878 116.424 114.554 -0.014 0.000 2.752 80 T HA 0.323 4.673 4.350 0.000 0.000 0.295 80 T C -1.248 173.439 174.700 -0.021 0.000 0.923 80 T CA -0.712 61.378 62.100 -0.018 0.000 1.112 80 T CB 1.197 70.056 68.868 -0.016 0.000 0.884 80 T HN 0.113 nan 8.240 nan 0.000 0.525 81 P HA 0.432 nan 4.420 nan 0.000 0.286 81 P C -0.410 176.875 177.300 -0.025 0.000 1.293 81 P CA -0.576 62.505 63.100 -0.032 0.000 0.770 81 P CB 0.649 32.321 31.700 -0.047 0.000 1.206 82 D N -2.133 118.254 120.400 -0.022 0.000 2.596 82 D HA 0.506 5.146 4.640 0.000 0.000 0.234 82 D C -0.843 175.454 176.300 -0.005 0.000 1.181 82 D CA -0.416 53.577 54.000 -0.011 0.000 0.856 82 D CB 2.411 43.208 40.800 -0.004 0.000 1.498 82 D HN 0.368 nan 8.370 nan 0.000 0.446 83 A N 1.193 124.018 122.820 0.008 0.000 2.386 83 A HA 0.275 4.595 4.320 0.000 0.000 0.246 83 A C 0.193 177.807 177.584 0.051 0.000 1.089 83 A CA -0.137 51.913 52.037 0.021 0.000 0.790 83 A CB 0.155 19.171 19.000 0.027 0.000 1.042 83 A HN 0.555 nan 8.150 nan 0.000 0.497 84 N N -0.108 118.634 118.700 0.070 0.000 2.438 84 N HA 0.363 5.103 4.740 0.000 0.000 0.282 84 N C -1.283 174.335 175.510 0.180 0.000 1.037 84 N CA -0.508 52.625 53.050 0.138 0.000 0.942 84 N CB 1.716 40.283 38.487 0.134 0.000 1.136 84 N HN 0.301 nan 8.380 nan 0.000 0.481 85 V N 2.191 122.238 119.914 0.221 0.000 2.353 85 V HA 0.212 4.332 4.120 0.000 0.000 0.264 85 V C 0.659 176.879 176.094 0.210 0.000 1.049 85 V CA -0.705 61.700 62.300 0.175 0.000 0.896 85 V CB 0.384 32.277 31.823 0.116 0.000 1.025 85 V HN 0.730 nan 8.190 nan 0.000 0.475 86 A N 9.317 132.242 122.820 0.174 0.000 2.511 86 A HA 0.482 4.802 4.320 0.000 0.000 0.242 86 A C -1.743 175.836 177.584 -0.008 0.000 1.069 86 A CA -0.748 51.363 52.037 0.123 0.000 0.763 86 A CB -0.135 18.916 19.000 0.086 0.000 1.001 86 A HN 0.649 nan 8.150 nan 0.000 0.498 87 P HA 0.181 nan 4.420 nan 0.000 0.276 87 P C -0.748 176.443 177.300 -0.182 0.000 1.244 87 P CA -0.310 62.646 63.100 -0.241 0.000 0.801 87 P CB 0.840 32.096 31.700 -0.740 0.000 1.006 88 E N 1.346 121.447 120.200 -0.164 0.000 2.101 88 E HA 0.339 4.689 4.350 0.000 0.000 0.260 88 E C -1.009 175.481 176.600 -0.182 0.000 0.897 88 E CA -0.796 55.528 56.400 -0.128 0.000 0.744 88 E CB 0.685 30.341 29.700 -0.073 0.000 1.140 88 E HN 0.080 nan 8.360 nan 0.000 0.419 89 V N 3.863 123.677 119.914 -0.166 0.000 2.732 89 V HA 0.383 4.503 4.120 0.000 0.000 0.297 89 V C 0.170 176.233 176.094 -0.052 0.000 1.060 89 V CA -0.089 62.112 62.300 -0.165 0.000 1.038 89 V CB 1.640 33.353 31.823 -0.183 0.000 1.003 89 V HN 0.791 nan 8.190 nan 0.000 0.481 90 T N 2.824 117.375 114.554 -0.004 0.000 2.932 90 T HA 0.598 4.948 4.350 0.000 0.000 0.318 90 T C -1.062 173.714 174.700 0.126 0.000 1.265 90 T CA -0.424 61.736 62.100 0.100 0.000 1.036 90 T CB 1.938 70.919 68.868 0.189 0.000 1.209 90 T HN 0.380 nan 8.240 nan 0.000 0.484 91 V N 3.983 123.993 119.914 0.160 0.000 2.709 91 V HA 0.872 4.992 4.120 0.000 0.000 0.308 91 V C -0.777 175.424 176.094 0.178 0.000 1.062 91 V CA -0.897 61.505 62.300 0.171 0.000 0.901 91 V CB 1.638 33.586 31.823 0.209 0.000 1.003 91 V HN 0.892 nan 8.190 nan 0.000 0.425 92 L N 1.727 122.988 121.223 0.063 0.000 2.653 92 L HA 0.807 5.147 4.340 0.000 0.000 0.257 92 L C -0.238 176.573 176.870 -0.098 0.000 0.969 92 L CA -0.681 54.192 54.840 0.056 0.000 0.869 92 L CB 2.173 44.316 42.059 0.140 0.000 1.439 92 L HN 0.625 nan 8.230 nan 0.000 0.414 93 S N 0.388 116.045 115.700 -0.072 0.000 2.593 93 S HA 0.337 4.807 4.470 0.000 0.000 0.269 93 S C 0.707 175.334 174.600 0.046 0.000 1.334 93 S CA -0.210 57.953 58.200 -0.062 0.000 1.015 93 S CB 1.704 64.970 63.200 0.111 0.000 0.912 93 S HN 0.941 nan 8.310 nan 0.000 0.541 94 R N 0.489 121.019 120.500 0.051 0.000 2.153 94 R HA 0.046 4.386 4.340 0.000 0.000 0.218 94 R C 0.304 176.630 176.300 0.043 0.000 1.072 94 R CA 1.057 57.188 56.100 0.052 0.000 0.990 94 R CB -0.075 30.240 30.300 0.026 0.000 0.889 94 R HN 0.890 nan 8.270 nan 0.000 0.452 95 S N -1.388 114.343 115.700 0.051 0.000 2.625 95 S HA 0.466 4.936 4.470 0.000 0.000 0.271 95 S C -2.973 171.677 174.600 0.084 0.000 1.161 95 S CA -1.677 56.553 58.200 0.050 0.000 0.820 95 S CB 1.827 65.035 63.200 0.015 0.000 1.137 95 S HN -0.153 nan 8.310 nan 0.000 0.470 96 P HA 0.125 nan 4.420 nan 0.000 0.263 96 P C -0.845 176.534 177.300 0.131 0.000 1.168 96 P CA -0.030 63.142 63.100 0.119 0.000 0.759 96 P CB 0.210 31.962 31.700 0.086 0.000 0.782 97 V N 5.280 125.332 119.914 0.230 0.000 2.509 97 V HA 0.282 4.402 4.120 0.000 0.000 0.284 97 V C 0.347 176.567 176.094 0.210 0.000 1.047 97 V CA -0.031 62.417 62.300 0.246 0.000 0.952 97 V CB 0.878 33.016 31.823 0.525 0.000 0.988 97 V HN 0.555 nan 8.190 nan 0.000 0.469 98 N N 3.901 122.606 118.700 0.008 0.000 2.310 98 N HA 0.473 5.213 4.740 0.000 0.000 0.292 98 N C -0.806 174.572 175.510 -0.219 0.000 1.049 98 N CA -0.604 52.425 53.050 -0.034 0.000 0.849 98 N CB 2.482 40.958 38.487 -0.019 0.000 1.532 98 N HN 0.457 nan 8.380 nan 0.000 0.479 99 L N 0.853 121.911 121.223 -0.276 0.000 2.506 99 L HA 0.090 4.430 4.340 0.000 0.000 0.281 99 L C 1.770 178.527 176.870 -0.188 0.000 1.228 99 L CA 0.890 55.537 54.840 -0.322 0.000 0.850 99 L CB 0.073 42.009 42.059 -0.205 0.000 1.110 99 L HN 0.928 nan 8.230 nan 0.000 0.496 100 G N 1.452 110.143 108.800 -0.181 0.000 2.435 100 G HA2 -0.306 3.654 3.960 0.000 0.000 0.245 100 G HA3 -0.306 3.654 3.960 0.000 0.000 0.245 100 G C 0.342 175.152 174.900 -0.151 0.000 1.073 100 G CA 0.143 45.163 45.100 -0.133 0.000 0.638 100 G HN 0.648 nan 8.290 nan 0.000 0.521 101 E N 2.395 122.493 120.200 -0.170 0.000 2.223 101 E HA 0.385 4.735 4.350 0.000 0.000 0.282 101 E C -2.273 174.174 176.600 -0.255 0.000 1.046 101 E CA -1.798 54.501 56.400 -0.169 0.000 0.857 101 E CB 0.953 30.575 29.700 -0.131 0.000 1.055 101 E HN 0.221 nan 8.360 nan 0.000 0.409 102 P HA -0.057 nan 4.420 nan 0.000 0.266 102 P C -0.592 176.492 177.300 -0.361 0.000 1.195 102 P CA 0.291 63.205 63.100 -0.310 0.000 0.768 102 P CB 0.587 32.166 31.700 -0.202 0.000 0.838 103 N N 1.756 120.124 118.700 -0.553 0.000 3.316 103 N HA 0.539 5.279 4.740 0.000 0.000 0.300 103 N C -1.600 173.790 175.510 -0.201 0.000 1.567 103 N CA -0.491 52.300 53.050 -0.430 0.000 0.821 103 N CB 1.430 39.593 38.487 -0.540 0.000 1.748 103 N HN 0.134 nan 8.380 nan 0.000 0.603 104 I N 1.592 122.219 120.570 0.094 0.000 2.607 104 I HA 0.344 4.514 4.170 0.000 0.000 0.290 104 I C -0.487 175.649 176.117 0.032 0.000 1.129 104 I CA -0.606 60.775 61.300 0.134 0.000 1.042 104 I CB 2.504 40.506 38.000 0.003 0.000 1.242 104 I HN 0.272 nan 8.210 nan 0.000 0.421 105 L N 6.267 127.284 121.223 -0.343 0.000 2.305 105 L HA 0.501 4.841 4.340 0.000 0.000 0.281 105 L C -0.452 176.355 176.870 -0.105 0.000 1.085 105 L CA -0.431 54.067 54.840 -0.570 0.000 0.813 105 L CB 1.113 42.477 42.059 -1.158 0.000 1.157 105 L HN 0.440 nan 8.230 nan 0.000 0.436 106 I N 2.955 123.558 120.570 0.055 0.000 2.355 106 I HA 0.196 4.366 4.170 0.000 0.000 0.288 106 I C -0.350 175.920 176.117 0.255 0.000 0.999 106 I CA -0.294 61.144 61.300 0.231 0.000 1.163 106 I CB 1.856 40.025 38.000 0.282 0.000 1.316 106 I HN 0.555 nan 8.210 nan 0.000 0.454 107 c N 7.762 126.537 118.600 0.292 0.000 2.264 107 c HA 0.454 5.024 4.570 0.000 0.000 0.324 107 c C -0.331 173.822 174.090 0.106 0.000 1.267 107 c CA -0.561 55.851 56.329 0.139 0.000 1.618 107 c CB -0.362 42.051 42.510 -0.162 0.000 2.278 107 c HN 0.614 nan 8.230 nan 0.000 0.499 108 F N 7.937 127.824 119.950 -0.104 0.000 2.361 108 F HA 0.626 5.153 4.527 0.000 0.000 0.364 108 F C -0.183 175.468 175.800 -0.249 0.000 1.120 108 F CA -1.271 56.571 58.000 -0.264 0.000 1.102 108 F CB 0.460 39.327 39.000 -0.221 0.000 1.183 108 F HN 0.483 nan 8.300 nan 0.000 0.476 109 I N 5.877 126.061 120.570 -0.644 0.000 2.304 109 I HA 0.287 4.457 4.170 0.000 0.000 0.291 109 I C -0.669 175.036 176.117 -0.688 0.000 1.018 109 I CA -0.322 60.604 61.300 -0.623 0.000 1.260 109 I CB 1.151 38.818 38.000 -0.556 0.000 1.390 109 I HN 0.504 nan 8.210 nan 0.000 0.475 110 D N 4.955 125.024 120.400 -0.552 0.000 2.570 110 D HA 0.349 4.989 4.640 0.000 0.000 0.244 110 D C -0.727 175.576 176.300 0.004 0.000 1.178 110 D CA -0.679 53.112 54.000 -0.348 0.000 0.881 110 D CB 1.428 41.739 40.800 -0.816 0.000 1.453 110 D HN 0.392 nan 8.370 nan 0.000 0.447 111 K N 0.271 120.651 120.400 -0.033 0.000 3.096 111 K HA -0.180 4.140 4.320 0.000 0.000 0.266 111 K C -0.812 175.796 176.600 0.013 0.000 1.043 111 K CA 0.894 57.142 56.287 -0.065 0.000 0.758 111 K CB -1.865 30.603 32.500 -0.053 0.000 1.260 111 K HN 0.373 nan 8.250 nan 0.000 0.481 112 F N -2.518 117.323 119.950 -0.183 0.000 2.664 112 F HA 0.851 5.378 4.527 0.000 0.000 0.329 112 F C -0.186 175.583 175.800 -0.050 0.000 1.090 112 F CA -1.186 56.707 58.000 -0.178 0.000 0.978 112 F CB 2.150 40.922 39.000 -0.380 0.000 1.378 112 F HN -0.127 nan 8.300 nan 0.000 0.495 113 S N 0.925 116.684 115.700 0.099 0.000 2.608 113 S HA 0.491 4.961 4.470 0.000 0.000 0.285 113 S C -3.298 171.489 174.600 0.313 0.000 1.108 113 S CA -0.974 57.298 58.200 0.120 0.000 0.858 113 S CB 1.469 64.717 63.200 0.081 0.000 1.077 113 S HN 0.718 nan 8.310 nan 0.000 0.450 114 P HA 0.268 nan 4.420 nan 0.000 0.271 114 P C -2.707 174.519 177.300 -0.124 0.000 1.233 114 P CA -1.150 61.950 63.100 -0.001 0.000 0.789 114 P CB -0.411 31.283 31.700 -0.011 0.000 0.951 115 P HA 0.078 nan 4.420 nan 0.000 0.231 115 P C -0.574 175.942 177.300 -1.307 0.000 1.811 115 P CA 0.021 62.270 63.100 -1.417 0.000 1.051 115 P CB -0.287 29.926 31.700 -2.478 0.000 1.951 116 V N 0.597 120.350 119.914 -0.269 0.000 2.891 116 V HA 0.801 4.921 4.120 0.000 0.000 0.304 116 V C -0.549 175.742 176.094 0.328 0.000 1.171 116 V CA -1.239 61.126 62.300 0.108 0.000 0.943 116 V CB 2.053 33.907 31.823 0.052 0.000 1.037 116 V HN 0.148 nan 8.190 nan 0.000 0.427 117 V N 0.288 120.381 119.914 0.299 0.000 3.120 117 V HA 0.728 4.848 4.120 0.000 0.000 0.303 117 V C -1.253 174.800 176.094 -0.068 0.000 1.238 117 V CA -0.730 61.610 62.300 0.066 0.000 1.008 117 V CB 2.304 34.099 31.823 -0.046 0.000 1.064 117 V HN 0.903 nan 8.190 nan 0.000 0.434 118 N N 1.071 119.656 118.700 -0.192 0.000 2.417 118 N HA 0.772 5.512 4.740 0.000 0.000 0.274 118 N C -1.055 174.279 175.510 -0.295 0.000 0.987 118 N CA -0.186 52.740 53.050 -0.208 0.000 0.912 118 N CB 2.041 40.397 38.487 -0.219 0.000 1.177 118 N HN 0.699 nan 8.380 nan 0.000 0.490 119 V N 1.475 121.183 119.914 -0.344 0.000 2.680 119 V HA 0.639 4.759 4.120 0.000 0.000 0.309 119 V C -0.110 175.763 176.094 -0.369 0.000 1.052 119 V CA -0.482 61.508 62.300 -0.517 0.000 0.908 119 V CB 2.216 33.410 31.823 -1.048 0.000 1.001 119 V HN 0.612 nan 8.190 nan 0.000 0.431 120 T N 2.086 116.406 114.554 -0.389 0.000 2.933 120 T HA 0.464 4.814 4.350 0.000 0.000 0.305 120 T C -1.356 173.185 174.700 -0.265 0.000 1.092 120 T CA -0.470 61.497 62.100 -0.222 0.000 1.008 120 T CB 1.395 70.194 68.868 -0.114 0.000 1.102 120 T HN 0.579 nan 8.240 nan 0.000 0.469 121 W N 2.219 123.506 121.300 -0.022 0.000 2.469 121 W HA 0.685 5.345 4.660 0.000 0.000 0.320 121 W C -0.621 175.903 176.519 0.008 0.000 1.086 121 W CA -0.874 56.471 57.345 0.001 0.000 1.211 121 W CB 1.060 30.532 29.460 0.021 0.000 1.298 121 W HN 0.301 nan 8.180 nan 0.000 0.525 122 L N 4.364 125.788 121.223 0.335 0.000 2.345 122 L HA 0.437 4.777 4.340 0.000 0.000 0.274 122 L C 0.096 176.960 176.870 -0.010 0.000 0.999 122 L CA -0.904 54.017 54.840 0.136 0.000 0.849 122 L CB 1.308 43.423 42.059 0.094 0.000 1.220 122 L HN 0.350 nan 8.230 nan 0.000 0.422 123 R N 5.110 125.532 120.500 -0.130 0.000 2.205 123 R HA 0.215 4.555 4.340 0.000 0.000 0.342 123 R C -0.417 175.495 176.300 -0.647 0.000 1.058 123 R CA -0.276 55.512 56.100 -0.521 0.000 0.904 123 R CB 0.177 30.315 30.300 -0.270 0.000 1.089 123 R HN 0.676 nan 8.270 nan 0.000 0.471 124 N N 3.648 121.599 118.700 -1.249 0.000 2.681 124 N HA -0.176 4.564 4.740 0.000 0.000 0.259 124 N C 0.567 175.803 175.510 -0.456 0.000 1.066 124 N CA 1.202 53.312 53.050 -1.567 0.000 0.717 124 N CB -1.283 36.754 38.487 -0.750 0.000 0.885 124 N HN 1.067 nan 8.380 nan 0.000 0.547 125 G N -0.471 108.234 108.800 -0.158 0.000 2.219 125 G HA2 -0.400 3.560 3.960 0.000 0.000 0.271 125 G HA3 -0.400 3.560 3.960 0.000 0.000 0.271 125 G C 0.248 175.161 174.900 0.022 0.000 0.991 125 G CA 1.245 46.408 45.100 0.106 0.000 0.685 125 G HN 0.773 nan 8.290 nan 0.000 0.531 126 R N 0.479 120.947 120.500 -0.054 0.000 2.445 126 R HA 0.532 4.872 4.340 0.000 0.000 0.308 126 R C -2.680 173.624 176.300 0.008 0.000 0.961 126 R CA -2.307 53.781 56.100 -0.020 0.000 0.862 126 R CB 1.498 31.774 30.300 -0.040 0.000 1.144 126 R HN -0.048 nan 8.270 nan 0.000 0.447 127 P HA -0.048 nan 4.420 nan 0.000 0.261 127 P C -1.035 176.313 177.300 0.079 0.000 1.203 127 P CA 0.083 63.222 63.100 0.065 0.000 0.767 127 P CB 0.615 32.343 31.700 0.048 0.000 0.785 128 V N 4.337 124.331 119.914 0.134 0.000 2.368 128 V HA 0.117 4.237 4.120 0.000 0.000 0.266 128 V C 1.473 177.650 176.094 0.138 0.000 1.045 128 V CA 0.300 62.672 62.300 0.121 0.000 0.899 128 V CB 0.611 32.513 31.823 0.131 0.000 1.006 128 V HN 0.622 nan 8.190 nan 0.000 0.470 129 T N 0.870 115.480 114.554 0.093 0.000 3.015 129 T HA 0.253 4.603 4.350 0.000 0.000 0.250 129 T C 0.451 175.197 174.700 0.076 0.000 1.057 129 T CA -0.119 62.037 62.100 0.094 0.000 1.066 129 T CB 0.257 69.167 68.868 0.070 0.000 0.959 129 T HN 0.580 nan 8.240 nan 0.000 0.488 130 E N 0.699 120.930 120.200 0.052 0.000 2.242 130 E HA 0.537 4.887 4.350 0.000 0.000 0.275 130 E C 0.743 177.352 176.600 0.015 0.000 1.002 130 E CA -0.157 56.264 56.400 0.034 0.000 0.841 130 E CB 1.056 30.770 29.700 0.023 0.000 1.109 130 E HN 0.323 nan 8.360 nan 0.000 0.394 131 G N 0.738 109.542 108.800 0.008 0.000 2.176 131 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 131 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 131 G C 0.086 174.970 174.900 -0.026 0.000 1.024 131 G CA 0.423 45.512 45.100 -0.018 0.000 0.755 131 G HN 0.545 nan 8.290 nan 0.000 0.507 132 V N -2.638 117.296 119.914 0.033 0.000 2.919 132 V HA 1.026 5.146 4.120 0.000 0.000 0.316 132 V C 0.129 176.312 176.094 0.148 0.000 1.077 132 V CA 0.191 62.551 62.300 0.101 0.000 0.977 132 V CB 2.002 33.954 31.823 0.215 0.000 1.039 132 V HN 1.778 nan 8.190 nan 0.000 0.441 133 S N 1.122 116.959 115.700 0.228 0.000 2.661 133 S HA 0.828 5.298 4.470 0.000 0.000 0.268 133 S C -1.074 173.636 174.600 0.183 0.000 1.162 133 S CA -0.279 58.038 58.200 0.194 0.000 0.817 133 S CB 1.955 65.260 63.200 0.175 0.000 1.141 133 S HN 1.632 nan 8.310 nan 0.000 0.477 134 E N -0.715 119.525 120.200 0.068 0.000 2.429 134 E HA 0.622 4.972 4.350 0.000 0.000 0.280 134 E C -1.227 175.327 176.600 -0.077 0.000 1.068 134 E CA -1.101 55.176 56.400 -0.205 0.000 0.837 134 E CB 1.202 30.463 29.700 -0.732 0.000 1.357 134 E HN 0.853 nan 8.360 nan 0.000 0.455 135 T N -1.585 112.889 114.554 -0.133 0.000 2.945 135 T HA 0.628 4.978 4.350 0.000 0.000 0.286 135 T C 0.827 175.415 174.700 -0.187 0.000 1.025 135 T CA -0.237 61.848 62.100 -0.026 0.000 1.039 135 T CB 1.297 70.258 68.868 0.155 0.000 1.068 135 T HN 0.802 nan 8.240 nan 0.000 0.497 136 V N -0.703 119.085 119.914 -0.209 0.000 3.698 136 V HA 0.547 4.667 4.120 0.000 0.000 0.280 136 V C 0.020 175.987 176.094 -0.212 0.000 0.995 136 V CA -1.023 61.111 62.300 -0.277 0.000 1.000 136 V CB -0.551 31.079 31.823 -0.322 0.000 1.248 136 V HN 0.751 nan 8.190 nan 0.000 0.429 137 F N 1.444 121.436 119.950 0.071 0.000 2.445 137 F HA 0.572 5.099 4.527 0.000 0.000 0.359 137 F C 0.348 176.270 175.800 0.204 0.000 1.101 137 F CA -0.154 57.920 58.000 0.123 0.000 1.177 137 F CB 0.260 39.245 39.000 -0.024 0.000 1.110 137 F HN 0.278 nan 8.300 nan 0.000 0.522 138 L N 5.980 127.412 121.223 0.349 0.000 2.334 138 L HA 0.520 4.860 4.340 0.000 0.000 0.275 138 L C -2.150 174.891 176.870 0.284 0.000 1.036 138 L CA -2.189 52.825 54.840 0.289 0.000 0.807 138 L CB 1.213 43.436 42.059 0.273 0.000 1.231 138 L HN 0.353 nan 8.230 nan 0.000 0.438 139 P HA 0.362 nan 4.420 nan 0.000 0.276 139 P C -1.016 176.238 177.300 -0.076 0.000 1.252 139 P CA -0.466 62.623 63.100 -0.018 0.000 0.802 139 P CB 1.588 33.277 31.700 -0.019 0.000 1.035 140 R N -0.458 119.925 120.500 -0.195 0.000 3.076 140 R HA 0.226 4.566 4.340 0.000 0.000 0.239 140 R C 1.019 177.239 176.300 -0.133 0.000 1.392 140 R CA -0.500 55.515 56.100 -0.142 0.000 1.044 140 R CB -0.210 29.974 30.300 -0.193 0.000 1.389 140 R HN 0.322 nan 8.270 nan 0.000 0.498 141 D N -0.087 120.253 120.400 -0.100 0.000 2.269 141 D HA -0.112 4.528 4.640 0.000 0.000 0.208 141 D C 0.111 176.357 176.300 -0.090 0.000 0.963 141 D CA 1.403 55.355 54.000 -0.080 0.000 0.864 141 D CB 0.166 40.934 40.800 -0.054 0.000 0.936 141 D HN 0.463 nan 8.370 nan 0.000 0.505 142 D N -1.945 118.378 120.400 -0.128 0.000 2.384 142 D HA 0.068 4.708 4.640 0.000 0.000 0.257 142 D C 0.962 177.162 176.300 -0.167 0.000 1.226 142 D CA -0.040 53.901 54.000 -0.098 0.000 1.129 142 D CB -0.672 40.087 40.800 -0.067 0.000 1.197 142 D HN 0.380 nan 8.370 nan 0.000 0.571 143 H N -1.840 117.085 119.070 -0.242 0.000 2.520 143 H HA 0.481 5.037 4.556 0.000 0.000 0.284 143 H C -0.016 175.014 175.328 -0.496 0.000 1.037 143 H CA -0.644 55.218 56.048 -0.311 0.000 1.168 143 H CB -0.282 29.371 29.762 -0.181 0.000 1.497 143 H HN 0.012 nan 8.280 nan 0.000 0.547 144 L N 0.277 120.946 121.223 -0.922 0.000 2.331 144 L HA 0.465 4.805 4.340 0.000 0.000 0.268 144 L C -0.804 175.468 176.870 -0.997 0.000 1.015 144 L CA -1.275 53.040 54.840 -0.875 0.000 0.807 144 L CB 1.196 42.866 42.059 -0.649 0.000 1.293 144 L HN 0.094 nan 8.230 nan 0.000 0.451 145 F N -0.501 119.060 119.950 -0.649 0.000 2.598 145 F HA 0.677 5.204 4.527 0.000 0.000 0.327 145 F C 0.009 175.432 175.800 -0.629 0.000 1.057 145 F CA -0.807 56.826 58.000 -0.612 0.000 0.957 145 F CB 1.621 40.230 39.000 -0.651 0.000 1.278 145 F HN 0.345 nan 8.300 nan 0.000 0.484 146 R N 0.855 121.335 120.500 -0.033 0.000 2.888 146 R HA 0.862 5.202 4.340 0.000 0.000 0.266 146 R C -1.678 174.687 176.300 0.109 0.000 1.020 146 R CA -1.199 54.899 56.100 -0.004 0.000 0.963 146 R CB 2.733 32.995 30.300 -0.064 0.000 1.197 146 R HN 0.681 nan 8.270 nan 0.000 0.481 147 K N 1.224 121.578 120.400 -0.076 0.000 2.578 147 K HA 0.385 4.705 4.320 0.000 0.000 0.269 147 K C -1.903 174.616 176.600 -0.135 0.000 0.941 147 K CA -0.637 55.636 56.287 -0.023 0.000 0.847 147 K CB 1.804 34.299 32.500 -0.009 0.000 1.397 147 K HN 0.455 nan 8.250 nan 0.000 0.422 148 F N 2.042 121.980 119.950 -0.019 0.000 2.508 148 F HA 0.470 4.997 4.527 0.000 0.000 0.325 148 F C 0.160 175.717 175.800 -0.405 0.000 1.090 148 F CA -0.568 57.344 58.000 -0.148 0.000 0.945 148 F CB 1.677 40.520 39.000 -0.262 0.000 1.156 148 F HN 0.294 nan 8.300 nan 0.000 0.463 149 H N 2.089 121.025 119.070 -0.224 0.000 2.589 149 H HA 0.363 4.919 4.556 0.000 0.000 0.351 149 H C -1.450 173.875 175.328 -0.006 0.000 1.074 149 H CA -0.677 55.309 56.048 -0.103 0.000 1.203 149 H CB 2.142 31.844 29.762 -0.100 0.000 1.558 149 H HN 0.537 nan 8.280 nan 0.000 0.522 150 Y N 1.671 122.236 120.300 0.442 0.000 2.509 150 Y HA 0.353 4.903 4.550 0.000 0.000 0.341 150 Y C -0.396 175.480 175.900 -0.041 0.000 1.038 150 Y CA -1.067 57.166 58.100 0.221 0.000 1.089 150 Y CB 1.820 40.321 38.460 0.069 0.000 1.241 150 Y HN 0.358 nan 8.280 nan 0.000 0.468 151 L N 2.073 123.119 121.223 -0.295 0.000 2.504 151 L HA 0.501 4.841 4.340 0.000 0.000 0.265 151 L C -0.692 175.955 176.870 -0.372 0.000 0.975 151 L CA -0.334 54.090 54.840 -0.694 0.000 0.864 151 L CB 1.303 42.311 42.059 -1.753 0.000 1.212 151 L HN 0.615 nan 8.230 nan 0.000 0.416 152 T N 5.859 120.309 114.554 -0.173 0.000 2.888 152 T HA 0.495 4.845 4.350 0.000 0.000 0.301 152 T C -0.493 174.211 174.700 0.006 0.000 1.001 152 T CA 0.695 62.757 62.100 -0.064 0.000 1.147 152 T CB -0.151 68.676 68.868 -0.068 0.000 0.931 152 T HN 0.482 nan 8.240 nan 0.000 0.541 153 F N 2.055 121.834 119.950 -0.284 0.000 2.668 153 F HA 0.718 5.245 4.527 0.000 0.000 0.309 153 F C -2.093 173.601 175.800 -0.178 0.000 1.117 153 F CA -2.137 55.706 58.000 -0.261 0.000 0.951 153 F CB 0.813 39.531 39.000 -0.470 0.000 1.323 153 F HN 0.276 nan 8.300 nan 0.000 0.451 154 L N 4.176 125.284 121.223 -0.191 0.000 2.277 154 L HA 0.640 4.980 4.340 0.000 0.000 0.284 154 L C -2.530 174.215 176.870 -0.209 0.000 1.028 154 L CA -2.429 52.248 54.840 -0.272 0.000 0.835 154 L CB 0.663 42.657 42.059 -0.109 0.000 1.215 154 L HN 0.415 nan 8.230 nan 0.000 0.425 155 P HA 0.119 nan 4.420 nan 0.000 0.261 155 P C -0.712 176.471 177.300 -0.194 0.000 1.183 155 P CA 0.366 63.309 63.100 -0.261 0.000 0.761 155 P CB 0.724 32.139 31.700 -0.476 0.000 0.785 156 S N 1.592 117.274 115.700 -0.029 0.000 2.806 156 S HA 0.618 5.088 4.470 0.000 0.000 0.306 156 S C 0.682 175.368 174.600 0.143 0.000 1.167 156 S CA 0.167 58.379 58.200 0.019 0.000 0.847 156 S CB 1.041 64.304 63.200 0.105 0.000 1.216 156 S HN 0.409 nan 8.310 nan 0.000 0.532 157 T N -1.848 112.841 114.554 0.224 0.000 3.003 157 T HA 0.332 4.682 4.350 0.000 0.000 0.261 157 T C 0.299 175.144 174.700 0.240 0.000 1.003 157 T CA 0.018 62.329 62.100 0.353 0.000 0.917 157 T CB -0.156 68.917 68.868 0.342 0.000 1.084 157 T HN 0.511 nan 8.240 nan 0.000 0.522 158 D N 1.858 122.371 120.400 0.188 0.000 2.240 158 D HA 0.037 4.677 4.640 0.000 0.000 0.206 158 D C 0.050 176.457 176.300 0.178 0.000 0.963 158 D CA 0.509 54.603 54.000 0.156 0.000 0.863 158 D CB 0.084 40.950 40.800 0.109 0.000 0.973 158 D HN 0.471 nan 8.370 nan 0.000 0.501 159 D N 0.641 121.135 120.400 0.156 0.000 2.339 159 D HA 0.255 4.895 4.640 0.000 0.000 0.245 159 D C -0.051 176.316 176.300 0.111 0.000 1.115 159 D CA 0.001 54.007 54.000 0.011 0.000 0.917 159 D CB 1.086 41.853 40.800 -0.054 0.000 1.192 159 D HN 0.027 nan 8.370 nan 0.000 0.428 160 F N -0.421 119.415 119.950 -0.190 0.000 2.561 160 F HA 0.532 5.059 4.527 0.000 0.000 0.313 160 F C -1.656 173.943 175.800 -0.335 0.000 1.126 160 F CA -1.175 56.763 58.000 -0.104 0.000 0.918 160 F CB 0.626 39.660 39.000 0.056 0.000 1.199 160 F HN 0.095 nan 8.300 nan 0.000 0.444 161 Y N 1.145 121.466 120.300 0.035 0.000 2.528 161 Y HA 0.657 5.207 4.550 0.000 0.000 0.335 161 Y C -0.476 175.456 175.900 0.053 0.000 1.093 161 Y CA -0.824 57.286 58.100 0.017 0.000 1.134 161 Y CB 1.628 40.113 38.460 0.040 0.000 1.253 161 Y HN 0.567 nan 8.280 nan 0.000 0.478 162 D N 0.165 120.758 120.400 0.321 0.000 2.857 162 D HA 0.197 4.837 4.640 0.000 0.000 0.227 162 D C -1.561 174.843 176.300 0.174 0.000 1.192 162 D CA -0.345 53.799 54.000 0.240 0.000 0.857 162 D CB 2.555 43.476 40.800 0.202 0.000 1.645 162 D HN 0.559 nan 8.370 nan 0.000 0.482 163 c N 2.613 121.196 118.600 -0.028 0.000 2.242 163 c HA 0.298 4.868 4.570 0.000 0.000 0.317 163 c C 0.217 174.120 174.090 -0.312 0.000 1.087 163 c CA -0.511 55.560 56.329 -0.429 0.000 1.535 163 c CB -1.029 41.131 42.510 -0.584 0.000 1.893 163 c HN 0.504 nan 8.230 nan 0.000 0.426 164 E N 3.866 123.900 120.200 -0.276 0.000 2.152 164 E HA 0.452 4.802 4.350 0.000 0.000 0.285 164 E C -0.878 175.548 176.600 -0.291 0.000 1.043 164 E CA -0.112 56.162 56.400 -0.210 0.000 0.839 164 E CB 0.863 30.485 29.700 -0.130 0.000 1.069 164 E HN 0.623 nan 8.360 nan 0.000 0.399 165 V N 4.457 124.207 119.914 -0.273 0.000 2.459 165 V HA 0.234 4.354 4.120 0.000 0.000 0.295 165 V C -0.483 175.467 176.094 -0.238 0.000 1.029 165 V CA -0.783 61.329 62.300 -0.313 0.000 0.874 165 V CB 1.791 33.396 31.823 -0.363 0.000 0.985 165 V HN 0.690 nan 8.190 nan 0.000 0.438 166 D N 2.284 122.539 120.400 -0.243 0.000 2.425 166 D HA 0.485 5.125 4.640 0.000 0.000 0.240 166 D C -0.999 175.166 176.300 -0.225 0.000 1.080 166 D CA -0.193 53.677 54.000 -0.217 0.000 0.836 166 D CB 1.041 41.700 40.800 -0.234 0.000 1.125 166 D HN 0.693 nan 8.370 nan 0.000 0.525 167 H N 2.458 121.354 119.070 -0.290 0.000 2.717 167 H HA 0.266 4.822 4.556 0.000 0.000 0.366 167 H C 0.208 175.451 175.328 -0.142 0.000 1.132 167 H CA -0.873 55.012 56.048 -0.272 0.000 1.180 167 H CB 0.872 30.508 29.762 -0.209 0.000 1.678 167 H HN 0.542 nan 8.280 nan 0.000 0.537 168 W N 2.337 123.235 121.300 -0.670 0.000 2.296 168 W HA -0.165 4.495 4.660 0.000 0.000 0.296 168 W C 2.026 178.394 176.519 -0.252 0.000 1.220 168 W CA 0.948 58.042 57.345 -0.418 0.000 1.223 168 W CB 0.104 29.305 29.460 -0.431 0.000 1.139 168 W HN 0.799 nan 8.180 nan 0.000 0.534 169 G N -0.340 108.479 108.800 0.031 0.000 3.026 169 G HA2 0.167 4.127 3.960 0.000 0.000 0.208 169 G HA3 0.167 4.127 3.960 0.000 0.000 0.208 169 G C 0.114 175.103 174.900 0.150 0.000 1.169 169 G CA -0.236 44.989 45.100 0.208 0.000 0.788 169 G HN 0.015 nan 8.290 nan 0.000 0.533 170 L N -0.074 121.209 121.223 0.099 0.000 2.334 170 L HA 0.356 4.696 4.340 0.000 0.000 0.276 170 L C 0.956 177.847 176.870 0.035 0.000 1.014 170 L CA -0.731 54.138 54.840 0.049 0.000 0.815 170 L CB 2.110 44.175 42.059 0.010 0.000 1.268 170 L HN 0.139 nan 8.230 nan 0.000 0.428 171 E N 1.008 121.223 120.200 0.024 0.000 2.031 171 E HA -0.085 4.265 4.350 0.000 0.000 0.193 171 E C -0.027 176.579 176.600 0.009 0.000 0.994 171 E CA 1.162 57.575 56.400 0.021 0.000 0.800 171 E CB 0.274 29.982 29.700 0.013 0.000 0.752 171 E HN 0.539 nan 8.360 nan 0.000 0.447 172 E N -0.407 119.788 120.200 -0.007 0.000 2.416 172 E HA 0.297 4.647 4.350 0.000 0.000 0.273 172 E C -2.685 173.889 176.600 -0.044 0.000 0.935 172 E CA -2.469 53.917 56.400 -0.023 0.000 0.784 172 E CB 2.175 31.865 29.700 -0.018 0.000 1.301 172 E HN -0.172 nan 8.360 nan 0.000 0.454 173 P HA -0.026 nan 4.420 nan 0.000 0.265 173 P C -1.050 176.205 177.300 -0.074 0.000 1.193 173 P CA -0.051 62.998 63.100 -0.086 0.000 0.765 173 P CB 0.303 31.951 31.700 -0.087 0.000 0.823 174 L N 4.397 125.562 121.223 -0.097 0.000 2.292 174 L HA 0.438 4.778 4.340 0.000 0.000 0.284 174 L C 0.124 176.940 176.870 -0.089 0.000 1.065 174 L CA -0.141 54.648 54.840 -0.085 0.000 0.806 174 L CB 0.454 42.450 42.059 -0.105 0.000 1.175 174 L HN 0.258 nan 8.230 nan 0.000 0.431 175 R N 4.285 124.758 120.500 -0.045 0.000 2.451 175 R HA 0.424 4.764 4.340 0.000 0.000 0.307 175 R C -1.189 175.129 176.300 0.030 0.000 0.965 175 R CA -0.749 55.340 56.100 -0.018 0.000 0.865 175 R CB 0.908 31.220 30.300 0.019 0.000 1.174 175 R HN 0.455 nan 8.270 nan 0.000 0.455 176 K N 3.333 123.751 120.400 0.031 0.000 2.240 176 K HA 0.187 4.507 4.320 0.000 0.000 0.271 176 K C -0.625 176.096 176.600 0.202 0.000 1.018 176 K CA -0.587 55.760 56.287 0.101 0.000 0.874 176 K CB 1.247 33.785 32.500 0.064 0.000 1.098 176 K HN 0.581 nan 8.250 nan 0.000 0.458 177 H N 1.897 121.062 119.070 0.158 0.000 2.481 177 H HA 0.275 4.831 4.556 0.000 0.000 0.339 177 H C -1.114 174.405 175.328 0.319 0.000 1.131 177 H CA -0.159 56.026 56.048 0.229 0.000 1.301 177 H CB 1.024 30.871 29.762 0.141 0.000 1.476 177 H HN 0.648 nan 8.280 nan 0.000 0.529 178 W N 4.101 125.317 121.300 -0.140 0.000 3.217 178 W HA 0.302 4.962 4.660 0.000 0.000 0.323 178 W C -1.670 174.875 176.519 0.043 0.000 1.216 178 W CA -0.547 56.833 57.345 0.058 0.000 1.194 178 W CB 1.120 30.625 29.460 0.076 0.000 1.397 178 W HN 0.707 nan 8.180 nan 0.000 0.537 179 E N 5.009 124.778 120.200 -0.717 0.000 2.388 179 E HA 0.196 4.546 4.350 0.000 0.000 0.289 179 E C -1.620 174.487 176.600 -0.822 0.000 0.944 179 E CA -1.025 55.122 56.400 -0.422 0.000 0.792 179 E CB 0.988 30.734 29.700 0.077 0.000 1.239 179 E HN 0.309 nan 8.360 nan 0.000 0.412 180 F N 2.683 122.279 119.950 -0.590 0.000 2.473 180 F HA -0.001 4.526 4.527 0.000 0.000 0.405 180 F C -0.151 175.537 175.800 -0.187 0.000 0.988 180 F CA 0.750 58.579 58.000 -0.285 0.000 1.096 180 F CB 0.288 39.357 39.000 0.115 0.000 0.944 180 F HN 0.463 nan 8.300 nan 0.000 0.530 181 E N 5.806 125.592 120.200 -0.689 0.000 2.133 181 E HA 0.159 4.509 4.350 0.000 0.000 0.274 181 E C -0.372 175.688 176.600 -0.899 0.000 0.930 181 E CA -0.588 55.441 56.400 -0.618 0.000 0.770 181 E CB 1.398 30.901 29.700 -0.329 0.000 1.104 181 E HN 0.715 nan 8.360 nan 0.000 0.403 182 E N 0.000 119.691 120.200 -0.849 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.049 56.400 -0.585 0.000 0.976 182 E CB 0.000 29.468 29.700 -0.386 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440