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 2dt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 1 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 1 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 2 K N 2.077 122.552 120.400 0.127 0.000 2.123 2 K HA 0.690 5.014 4.320 0.007 0.000 0.259 2 K C -1.316 175.295 176.600 0.018 0.000 0.960 2 K CA -0.867 55.430 56.287 0.017 0.000 0.872 2 K CB 1.896 34.270 32.500 -0.211 0.000 1.079 2 K HN 0.534 nan 8.250 nan 0.000 0.440 3 L N 4.873 126.115 121.223 0.032 0.000 2.401 3 L HA 0.355 4.699 4.340 0.007 0.000 0.263 3 L C -1.211 175.669 176.870 0.017 0.000 1.004 3 L CA -0.774 54.081 54.840 0.025 0.000 0.881 3 L CB 0.763 42.843 42.059 0.034 0.000 1.219 3 L HN 0.538 nan 8.230 nan 0.000 0.441 4 I N 3.095 123.650 120.570 -0.025 0.000 2.325 4 I HA 0.226 4.401 4.170 0.007 0.000 0.291 4 I C -0.113 176.036 176.117 0.052 0.000 1.019 4 I CA -0.193 61.092 61.300 -0.025 0.000 1.302 4 I CB 0.852 38.799 38.000 -0.088 0.000 1.401 4 I HN 0.509 nan 8.210 nan 0.000 0.485 5 c N 6.856 125.464 118.600 0.013 0.000 2.369 5 c HA 0.508 5.082 4.570 0.007 0.000 0.322 5 c C -0.007 174.071 174.090 -0.020 0.000 1.258 5 c CA -0.887 55.462 56.329 0.034 0.000 1.487 5 c CB 0.542 43.040 42.510 -0.021 0.000 2.165 5 c HN 0.554 nan 8.230 nan 0.000 0.483 6 Y N 1.196 121.489 120.300 -0.011 0.000 2.320 6 Y HA 0.470 5.024 4.550 0.008 0.000 0.324 6 Y C -0.044 175.665 175.900 -0.318 0.000 1.190 6 Y CA 0.054 58.065 58.100 -0.149 0.000 1.215 6 Y CB 0.726 39.043 38.460 -0.240 0.000 1.221 6 Y HN 0.711 nan 8.280 nan 0.000 0.486 7 Y N 2.380 122.493 120.300 -0.312 0.000 2.361 7 Y HA 0.460 5.014 4.550 0.007 0.000 0.337 7 Y C -0.572 174.884 175.900 -0.740 0.000 0.965 7 Y CA -1.219 56.596 58.100 -0.476 0.000 1.091 7 Y CB 1.317 39.577 38.460 -0.333 0.000 1.182 7 Y HN 0.634 nan 8.280 nan 0.000 0.450 8 T N 1.588 115.070 114.554 -1.786 0.000 2.829 8 T HA 0.279 4.633 4.350 0.007 0.000 0.282 8 T C 0.838 174.364 174.700 -1.957 0.000 0.990 8 T CA -0.370 60.588 62.100 -1.904 0.000 1.028 8 T CB 1.658 69.109 68.868 -2.362 0.000 0.951 8 T HN 0.693 nan 8.240 nan 0.000 0.460 9 S N 1.338 116.243 115.700 -1.325 0.000 2.370 9 S HA -0.088 4.386 4.470 0.007 0.000 0.226 9 S C 1.369 175.683 174.600 -0.477 0.000 1.033 9 S CA 1.850 59.623 58.200 -0.712 0.000 1.011 9 S CB -0.502 62.577 63.200 -0.202 0.000 0.852 9 S HN 0.993 nan 8.310 nan 0.000 0.457 10 W N 1.971 123.079 121.300 -0.320 0.000 2.825 10 W HA 0.144 4.808 4.660 0.007 0.000 0.243 10 W C 1.808 178.207 176.519 -0.199 0.000 1.293 10 W CA 0.567 57.847 57.345 -0.108 0.000 1.403 10 W CB -0.966 28.540 29.460 0.077 0.000 1.134 10 W HN 0.259 nan 8.180 nan 0.000 0.666 11 S N 1.048 116.321 115.700 -0.712 0.000 2.481 11 S HA -0.284 4.190 4.470 0.007 0.000 0.231 11 S C 1.797 176.147 174.600 -0.417 0.000 0.996 11 S CA 1.115 59.004 58.200 -0.518 0.000 0.942 11 S CB -0.866 61.915 63.200 -0.698 0.000 0.768 11 S HN 0.716 nan 8.310 nan 0.000 0.520 12 Q N -0.022 119.383 119.800 -0.658 0.000 2.226 12 Q HA -0.120 4.224 4.340 0.007 0.000 0.204 12 Q C 1.077 176.830 176.000 -0.412 0.000 0.975 12 Q CA 1.280 56.541 55.803 -0.904 0.000 0.866 12 Q CB -0.815 27.140 28.738 -1.306 0.000 0.915 12 Q HN 0.694 nan 8.270 nan 0.000 0.440 13 Y N 0.974 121.280 120.300 0.010 0.000 2.511 13 Y HA 0.234 4.789 4.550 0.007 0.000 0.279 13 Y C 0.458 176.455 175.900 0.162 0.000 1.157 13 Y CA -0.407 57.777 58.100 0.140 0.000 1.300 13 Y CB 0.049 38.620 38.460 0.184 0.000 1.052 13 Y HN -0.032 nan 8.280 nan 0.000 0.529 14 R N 2.327 122.984 120.500 0.262 0.000 2.590 14 R HA 0.071 4.415 4.340 0.007 0.000 0.274 14 R C 0.408 176.892 176.300 0.306 0.000 1.061 14 R CA -0.199 56.074 56.100 0.287 0.000 1.081 14 R CB 0.308 30.779 30.300 0.285 0.000 0.984 14 R HN 0.398 nan 8.270 nan 0.000 0.448 15 E N 1.683 122.073 120.200 0.316 0.000 2.383 15 E HA 0.297 4.652 4.350 0.007 0.000 0.264 15 E C 0.708 177.542 176.600 0.390 0.000 1.050 15 E CA -0.311 56.267 56.400 0.297 0.000 0.896 15 E CB 0.560 30.383 29.700 0.206 0.000 0.982 15 E HN 0.699 nan 8.360 nan 0.000 0.424 16 G N 3.096 112.079 108.800 0.304 0.000 2.596 16 G HA2 -0.400 3.565 3.960 0.007 0.000 0.295 16 G HA3 -0.400 3.565 3.960 0.007 0.000 0.295 16 G C 0.436 175.489 174.900 0.253 0.000 1.240 16 G CA 0.396 45.674 45.100 0.297 0.000 0.985 16 G HN 0.760 nan 8.290 nan 0.000 0.555 17 D N 1.227 121.745 120.400 0.196 0.000 2.263 17 D HA -0.050 4.594 4.640 0.007 0.000 0.208 17 D C 2.453 178.683 176.300 -0.118 0.000 0.971 17 D CA 1.692 55.689 54.000 -0.005 0.000 0.867 17 D CB -0.815 39.935 40.800 -0.083 0.000 0.929 17 D HN 0.650 nan 8.370 nan 0.000 0.492 18 G N 0.361 109.104 108.800 -0.095 0.000 2.471 18 G HA2 -0.167 3.798 3.960 0.007 0.000 0.219 18 G HA3 -0.167 3.798 3.960 0.007 0.000 0.219 18 G C 0.880 175.945 174.900 0.275 0.000 1.125 18 G CA 0.160 45.257 45.100 -0.005 0.000 0.775 18 G HN 0.226 nan 8.290 nan 0.000 0.548 19 S N -0.535 115.327 115.700 0.270 0.000 2.544 19 S HA 0.233 4.707 4.470 0.007 0.000 0.290 19 S C -0.209 174.509 174.600 0.196 0.000 1.276 19 S CA -0.381 57.949 58.200 0.217 0.000 1.075 19 S CB 0.004 63.387 63.200 0.306 0.000 0.849 19 S HN 0.340 nan 8.310 nan 0.000 0.494 20 C N 7.283 126.503 119.300 -0.133 0.000 2.431 20 C HA 0.777 5.241 4.460 0.007 0.000 0.321 20 C C -1.099 173.712 174.990 -0.299 0.000 1.202 20 C CA -0.841 57.970 59.018 -0.344 0.000 1.398 20 C CB -0.631 26.554 27.740 -0.925 0.000 2.047 20 C HN 0.849 nan 8.230 nan 0.000 0.465 21 F N 5.133 125.014 119.950 -0.115 0.000 2.556 21 F HA 0.504 5.036 4.527 0.007 0.000 0.327 21 F C -1.406 174.207 175.800 -0.311 0.000 1.059 21 F CA -2.014 55.915 58.000 -0.119 0.000 0.953 21 F CB 1.055 40.010 39.000 -0.074 0.000 1.227 21 F HN 0.353 nan 8.300 nan 0.000 0.478 22 P HA -0.194 nan 4.420 nan 0.000 0.217 22 P C 0.813 177.992 177.300 -0.201 0.000 1.148 22 P CA 1.617 64.434 63.100 -0.471 0.000 0.828 22 P CB 0.005 31.510 31.700 -0.324 0.000 0.783 23 D N -0.832 119.528 120.400 -0.066 0.000 2.378 23 D HA -0.041 4.603 4.640 0.007 0.000 0.227 23 D C 1.430 177.741 176.300 0.019 0.000 1.012 23 D CA 0.699 54.681 54.000 -0.030 0.000 0.905 23 D CB -0.785 40.004 40.800 -0.018 0.000 0.895 23 D HN 0.137 nan 8.370 nan 0.000 0.532 24 A N 0.340 123.185 122.820 0.042 0.000 2.178 24 A HA 0.193 4.517 4.320 0.007 0.000 0.211 24 A C 1.254 178.981 177.584 0.239 0.000 1.157 24 A CA -0.279 51.845 52.037 0.145 0.000 0.780 24 A CB -0.329 18.772 19.000 0.169 0.000 0.828 24 A HN 0.243 nan 8.150 nan 0.000 0.476 25 I N 1.437 122.070 120.570 0.105 0.000 2.471 25 I HA 0.038 4.213 4.170 0.007 0.000 0.286 25 I C -0.160 175.960 176.117 0.005 0.000 1.079 25 I CA -0.456 60.879 61.300 0.057 0.000 1.398 25 I CB 0.681 38.606 38.000 -0.125 0.000 1.403 25 I HN 0.104 nan 8.210 nan 0.000 0.530 26 D N 9.569 129.961 120.400 -0.013 0.000 2.358 26 D HA 0.084 4.728 4.640 0.007 0.000 0.258 26 D C -1.622 174.605 176.300 -0.123 0.000 1.223 26 D CA -1.978 52.024 54.000 0.004 0.000 0.886 26 D CB 1.367 42.199 40.800 0.054 0.000 1.120 26 D HN 0.210 nan 8.370 nan 0.000 0.482 27 P HA -0.094 nan 4.420 nan 0.000 0.219 27 P C 0.547 177.501 177.300 -0.576 0.000 1.146 27 P CA 1.040 63.870 63.100 -0.451 0.000 0.808 27 P CB 0.015 31.318 31.700 -0.660 0.000 0.779 28 F N -2.609 117.307 119.950 -0.058 0.000 2.727 28 F HA 0.171 4.702 4.527 0.007 0.000 0.302 28 F C 1.850 177.613 175.800 -0.060 0.000 1.097 28 F CA -0.204 57.766 58.000 -0.051 0.000 1.330 28 F CB -0.713 38.270 39.000 -0.029 0.000 1.084 28 F HN -0.171 nan 8.300 nan 0.000 0.578 29 L N -0.195 121.034 121.223 0.009 0.000 1.988 29 L HA -0.023 4.322 4.340 0.007 0.000 0.207 29 L C 0.911 177.748 176.870 -0.055 0.000 1.071 29 L CA 1.367 56.176 54.840 -0.052 0.000 0.744 29 L CB -0.296 41.629 42.059 -0.222 0.000 0.893 29 L HN 0.071 nan 8.230 nan 0.000 0.433 30 c N -1.314 117.230 118.600 -0.094 0.000 2.349 30 c HA 0.481 5.055 4.570 0.007 0.000 0.361 30 c C 2.007 176.071 174.090 -0.043 0.000 1.189 30 c CA 0.033 56.329 56.329 -0.055 0.000 2.155 30 c CB 1.218 43.685 42.510 -0.072 0.000 2.336 30 c HN 0.627 nan 8.230 nan 0.000 0.540 31 T N -2.080 112.480 114.554 0.011 0.000 3.031 31 T HA 0.085 4.440 4.350 0.007 0.000 0.254 31 T C 0.123 174.703 174.700 -0.201 0.000 1.060 31 T CA 0.961 63.043 62.100 -0.030 0.000 1.135 31 T CB -0.202 68.733 68.868 0.113 0.000 0.896 31 T HN 0.791 nan 8.240 nan 0.000 0.472 32 H N -0.320 118.706 119.070 -0.075 0.000 2.759 32 H HA 0.717 5.277 4.556 0.007 0.000 0.354 32 H C -1.408 173.884 175.328 -0.058 0.000 1.074 32 H CA -0.790 55.227 56.048 -0.051 0.000 1.226 32 H CB 2.121 31.855 29.762 -0.048 0.000 1.648 32 H HN 0.032 nan 8.280 nan 0.000 0.529 33 V N 4.630 124.578 119.914 0.056 0.000 2.448 33 V HA 0.380 4.505 4.120 0.007 0.000 0.295 33 V C -0.128 175.995 176.094 0.048 0.000 1.025 33 V CA -0.588 61.720 62.300 0.013 0.000 0.859 33 V CB 1.503 33.315 31.823 -0.018 0.000 0.988 33 V HN 0.635 nan 8.190 nan 0.000 0.431 34 I N 4.607 125.140 120.570 -0.062 0.000 2.378 34 I HA 0.377 4.552 4.170 0.007 0.000 0.291 34 I C -0.932 175.211 176.117 0.045 0.000 0.992 34 I CA -0.728 60.524 61.300 -0.081 0.000 1.154 34 I CB 1.494 39.202 38.000 -0.487 0.000 1.315 34 I HN 0.590 nan 8.210 nan 0.000 0.448 35 Y N 5.602 125.926 120.300 0.041 0.000 2.336 35 Y HA 0.329 4.884 4.550 0.008 0.000 0.335 35 Y C -0.077 175.804 175.900 -0.032 0.000 1.046 35 Y CA 0.106 58.261 58.100 0.091 0.000 1.198 35 Y CB 1.007 39.606 38.460 0.233 0.000 1.182 35 Y HN 0.522 nan 8.280 nan 0.000 0.502 36 S N 6.454 121.903 115.700 -0.418 0.000 2.502 36 S HA 0.640 5.115 4.470 0.007 0.000 0.304 36 S C -1.420 172.882 174.600 -0.496 0.000 1.097 36 S CA -0.554 57.229 58.200 -0.696 0.000 1.045 36 S CB 0.861 63.173 63.200 -1.480 0.000 1.019 36 S HN 0.517 nan 8.310 nan 0.000 0.481 37 F N 0.840 120.844 119.950 0.091 0.000 2.613 37 F HA 0.755 5.287 4.527 0.007 0.000 0.314 37 F C 0.342 176.336 175.800 0.324 0.000 1.075 37 F CA -0.919 57.184 58.000 0.171 0.000 0.945 37 F CB 1.447 40.461 39.000 0.023 0.000 1.310 37 F HN 0.656 nan 8.300 nan 0.000 0.467 38 A N 1.467 124.628 122.820 0.569 0.000 2.269 38 A HA 0.660 4.985 4.320 0.007 0.000 0.319 38 A C -0.695 177.246 177.584 0.595 0.000 1.110 38 A CA -0.388 51.972 52.037 0.539 0.000 0.847 38 A CB 0.903 20.106 19.000 0.339 0.000 1.161 38 A HN 0.738 nan 8.150 nan 0.000 0.497 39 N N -0.821 118.203 118.700 0.541 0.000 2.592 39 N HA 0.678 5.422 4.740 0.007 0.000 0.292 39 N C -1.271 174.362 175.510 0.206 0.000 1.260 39 N CA -0.578 52.754 53.050 0.470 0.000 0.910 39 N CB 0.986 39.612 38.487 0.230 0.000 1.257 39 N HN 0.484 nan 8.380 nan 0.000 0.569 40 I N 0.607 121.273 120.570 0.160 0.000 2.478 40 I HA 0.311 4.486 4.170 0.007 0.000 0.287 40 I C -0.896 175.182 176.117 -0.064 0.000 1.042 40 I CA -0.511 60.787 61.300 -0.004 0.000 1.067 40 I CB 1.833 39.731 38.000 -0.169 0.000 1.233 40 I HN 0.299 nan 8.210 nan 0.000 0.431 41 S N 4.049 119.716 115.700 -0.054 0.000 2.532 41 S HA 0.367 4.841 4.470 0.007 0.000 0.299 41 S C -0.022 174.552 174.600 -0.044 0.000 1.105 41 S CA -0.735 57.424 58.200 -0.070 0.000 1.018 41 S CB 1.451 64.618 63.200 -0.055 0.000 1.021 41 S HN 0.795 nan 8.310 nan 0.000 0.483 42 N N 2.652 121.318 118.700 -0.056 0.000 2.727 42 N HA -0.189 4.556 4.740 0.007 0.000 0.249 42 N C -0.488 175.013 175.510 -0.015 0.000 1.048 42 N CA 0.498 53.528 53.050 -0.034 0.000 0.714 42 N CB -1.214 37.265 38.487 -0.014 0.000 0.959 42 N HN 0.699 nan 8.380 nan 0.000 0.544 43 N N -1.637 117.042 118.700 -0.035 0.000 2.741 43 N HA -0.193 4.551 4.740 0.007 0.000 0.250 43 N C -0.934 174.650 175.510 0.123 0.000 1.115 43 N CA 1.554 54.603 53.050 -0.002 0.000 0.724 43 N CB -0.863 37.630 38.487 0.011 0.000 1.090 43 N HN 0.737 nan 8.380 nan 0.000 0.558 44 E N -0.190 120.073 120.200 0.104 0.000 2.293 44 E HA 0.440 4.794 4.350 0.007 0.000 0.270 44 E C 0.039 176.706 176.600 0.112 0.000 0.879 44 E CA -0.887 55.602 56.400 0.148 0.000 0.756 44 E CB 2.355 32.090 29.700 0.058 0.000 1.208 44 E HN 0.191 nan 8.360 nan 0.000 0.428 45 I N 1.793 122.429 120.570 0.109 0.000 2.813 45 I HA 0.001 4.175 4.170 0.007 0.000 0.287 45 I C -0.436 175.436 176.117 -0.408 0.000 1.196 45 I CA 1.010 62.275 61.300 -0.059 0.000 1.421 45 I CB 0.401 38.299 38.000 -0.170 0.000 1.365 45 I HN 0.563 nan 8.210 nan 0.000 0.591 46 D N 3.255 123.464 120.400 -0.319 0.000 2.639 46 D HA 0.290 4.935 4.640 0.007 0.000 0.271 46 D C -0.962 175.397 176.300 0.098 0.000 1.254 46 D CA -0.138 53.733 54.000 -0.215 0.000 0.810 46 D CB 1.570 42.351 40.800 -0.033 0.000 1.351 46 D HN 0.628 nan 8.370 nan 0.000 0.427 47 T N -1.554 113.175 114.554 0.292 0.000 2.766 47 T HA 0.128 4.482 4.350 0.007 0.000 0.295 47 T C 0.375 175.297 174.700 0.371 0.000 1.024 47 T CA -0.274 62.058 62.100 0.387 0.000 1.018 47 T CB 0.991 70.010 68.868 0.253 0.000 1.002 47 T HN 0.523 nan 8.240 nan 0.000 0.532 48 W N 0.187 121.635 121.300 0.248 0.000 3.614 48 W HA 0.255 4.919 4.660 0.007 0.000 0.229 48 W C 0.083 176.752 176.519 0.249 0.000 0.916 48 W CA 0.103 57.603 57.345 0.258 0.000 2.162 48 W CB 0.061 29.725 29.460 0.340 0.000 1.061 48 W HN 0.581 nan 8.180 nan 0.000 0.704 49 E N 1.871 122.453 120.200 0.637 0.000 2.349 49 E HA -0.015 4.340 4.350 0.007 0.000 0.265 49 E C 1.424 178.186 176.600 0.269 0.000 1.064 49 E CA -0.060 56.631 56.400 0.485 0.000 0.886 49 E CB 0.086 29.996 29.700 0.350 0.000 1.036 49 E HN 0.329 nan 8.360 nan 0.000 0.413 50 W N 3.531 124.978 121.300 0.244 0.000 2.350 50 W HA -0.163 4.501 4.660 0.007 0.000 0.289 50 W C 0.593 177.188 176.519 0.127 0.000 1.215 50 W CA 1.164 58.607 57.345 0.163 0.000 1.236 50 W CB -0.719 28.834 29.460 0.156 0.000 1.130 50 W HN 0.383 nan 8.180 nan 0.000 0.541 51 N N 0.608 118.790 118.700 -0.863 0.000 2.238 51 N HA -0.053 4.691 4.740 0.007 0.000 0.222 51 N C 0.548 175.793 175.510 -0.443 0.000 1.133 51 N CA 0.238 52.811 53.050 -0.795 0.000 0.854 51 N CB -0.735 36.920 38.487 -1.388 0.000 1.041 51 N HN -0.118 nan 8.380 nan 0.000 0.510 52 D N 0.965 121.156 120.400 -0.348 0.000 2.116 52 D HA -0.163 4.482 4.640 0.007 0.000 0.193 52 D C 2.139 177.872 176.300 -0.947 0.000 0.998 52 D CA 1.765 55.442 54.000 -0.539 0.000 0.836 52 D CB -0.085 40.410 40.800 -0.509 0.000 0.951 52 D HN 0.290 nan 8.370 nan 0.000 0.449 53 V N -1.305 118.196 119.914 -0.689 0.000 2.469 53 V HA -0.224 3.900 4.120 0.007 0.000 0.251 53 V C 2.148 178.098 176.094 -0.240 0.000 1.064 53 V CA 2.120 64.130 62.300 -0.483 0.000 1.066 53 V CB -1.255 30.486 31.823 -0.137 0.000 0.667 53 V HN 0.034 nan 8.190 nan 0.000 0.461 54 T N 0.892 115.317 114.554 -0.215 0.000 2.812 54 T HA 0.125 4.480 4.350 0.007 0.000 0.264 54 T C 1.866 176.511 174.700 -0.092 0.000 1.042 54 T CA 1.811 63.839 62.100 -0.121 0.000 1.140 54 T CB -0.305 68.493 68.868 -0.117 0.000 0.870 54 T HN 0.439 nan 8.240 nan 0.000 0.445 55 L N -0.209 120.947 121.223 -0.113 0.000 2.141 55 L HA -0.053 4.291 4.340 0.007 0.000 0.209 55 L C 2.452 179.339 176.870 0.029 0.000 1.094 55 L CA 1.068 55.919 54.840 0.018 0.000 0.763 55 L CB -0.613 41.541 42.059 0.158 0.000 0.908 55 L HN 0.243 nan 8.230 nan 0.000 0.437 56 Y N 0.465 120.631 120.300 -0.225 0.000 2.128 56 Y HA -0.306 4.248 4.550 0.007 0.000 0.284 56 Y C 2.508 178.239 175.900 -0.282 0.000 1.154 56 Y CA 1.345 59.250 58.100 -0.324 0.000 1.149 56 Y CB -0.923 37.357 38.460 -0.300 0.000 0.976 56 Y HN 0.288 nan 8.280 nan 0.000 0.505 57 D N -0.797 119.599 120.400 -0.007 0.000 2.123 57 D HA -0.144 4.500 4.640 0.007 0.000 0.196 57 D C 1.943 178.196 176.300 -0.080 0.000 0.992 57 D CA 2.050 56.015 54.000 -0.058 0.000 0.833 57 D CB -0.081 40.698 40.800 -0.034 0.000 0.954 57 D HN 0.248 nan 8.370 nan 0.000 0.455 58 T N 0.278 114.798 114.554 -0.057 0.000 2.746 58 T HA -0.146 4.208 4.350 0.007 0.000 0.267 58 T C 1.845 176.492 174.700 -0.090 0.000 1.039 58 T CA 1.118 63.182 62.100 -0.060 0.000 1.142 58 T CB -0.422 68.429 68.868 -0.027 0.000 0.866 58 T HN 0.123 nan 8.240 nan 0.000 0.444 59 L N 1.736 122.905 121.223 -0.091 0.000 1.994 59 L HA -0.034 4.311 4.340 0.007 0.000 0.208 59 L C 1.791 178.565 176.870 -0.160 0.000 1.071 59 L CA 1.858 56.628 54.840 -0.117 0.000 0.745 59 L CB -0.809 41.227 42.059 -0.038 0.000 0.892 59 L HN 0.210 nan 8.230 nan 0.000 0.431 60 N N -1.470 117.099 118.700 -0.217 0.000 2.520 60 N HA -0.142 4.603 4.740 0.007 0.000 0.185 60 N C 1.350 176.753 175.510 -0.179 0.000 1.068 60 N CA 1.058 53.960 53.050 -0.247 0.000 0.911 60 N CB -0.100 38.175 38.487 -0.354 0.000 0.961 60 N HN 0.624 nan 8.380 nan 0.000 0.446 61 T N -1.275 113.192 114.554 -0.144 0.000 3.055 61 T HA 0.039 4.393 4.350 0.007 0.000 0.265 61 T C 1.679 176.305 174.700 -0.124 0.000 1.111 61 T CA 0.368 62.397 62.100 -0.118 0.000 1.118 61 T CB -0.285 68.528 68.868 -0.092 0.000 0.909 61 T HN 0.145 nan 8.240 nan 0.000 0.501 62 L N 0.108 121.245 121.223 -0.144 0.000 2.265 62 L HA 0.002 4.346 4.340 0.007 0.000 0.215 62 L C 2.626 179.377 176.870 -0.198 0.000 1.117 62 L CA 1.198 55.935 54.840 -0.171 0.000 0.782 62 L CB -0.536 41.410 42.059 -0.188 0.000 0.914 62 L HN 0.253 nan 8.230 nan 0.000 0.441 63 K N -0.147 120.148 120.400 -0.174 0.000 2.439 63 K HA -0.053 4.271 4.320 0.007 0.000 0.197 63 K C 1.500 178.021 176.600 -0.131 0.000 1.041 63 K CA 0.466 56.654 56.287 -0.164 0.000 0.970 63 K CB -0.041 32.370 32.500 -0.149 0.000 0.773 63 K HN 0.264 nan 8.250 nan 0.000 0.479 64 N N 0.411 119.042 118.700 -0.114 0.000 2.463 64 N HA -0.012 4.733 4.740 0.007 0.000 0.181 64 N C 1.205 176.677 175.510 -0.064 0.000 1.078 64 N CA 0.588 53.591 53.050 -0.078 0.000 0.902 64 N CB 0.311 38.758 38.487 -0.066 0.000 0.970 64 N HN 0.180 nan 8.380 nan 0.000 0.451 65 R N -0.032 120.405 120.500 -0.105 0.000 2.123 65 R HA 0.125 4.470 4.340 0.007 0.000 0.209 65 R C 0.071 176.290 176.300 -0.134 0.000 1.078 65 R CA 0.297 56.349 56.100 -0.081 0.000 1.028 65 R CB 0.009 30.236 30.300 -0.122 0.000 0.939 65 R HN 0.032 nan 8.270 nan 0.000 0.463 66 N N 1.123 119.629 118.700 -0.324 0.000 2.626 66 N HA 0.187 4.932 4.740 0.007 0.000 0.249 66 N C -2.349 173.057 175.510 -0.174 0.000 1.021 66 N CA -2.247 50.599 53.050 -0.340 0.000 0.886 66 N CB 1.711 39.728 38.487 -0.783 0.000 1.149 66 N HN -0.227 nan 8.380 nan 0.000 0.517 67 P HA -0.086 nan 4.420 nan 0.000 0.219 67 P C 0.776 178.034 177.300 -0.071 0.000 1.146 67 P CA 1.054 64.116 63.100 -0.063 0.000 0.808 67 P CB 0.424 32.109 31.700 -0.025 0.000 0.779 68 K N -1.129 119.233 120.400 -0.064 0.000 2.418 68 K HA 0.075 4.400 4.320 0.007 0.000 0.195 68 K C 0.903 177.424 176.600 -0.133 0.000 1.035 68 K CA -0.019 56.224 56.287 -0.073 0.000 1.003 68 K CB -0.412 32.068 32.500 -0.033 0.000 0.793 68 K HN 0.222 nan 8.250 nan 0.000 0.494 69 L N 2.626 123.751 121.223 -0.163 0.000 2.455 69 L HA 0.007 4.351 4.340 0.007 0.000 0.272 69 L C -0.273 176.476 176.870 -0.203 0.000 1.174 69 L CA 0.791 55.507 54.840 -0.207 0.000 0.869 69 L CB 0.377 42.301 42.059 -0.224 0.000 1.130 69 L HN -0.066 nan 8.230 nan 0.000 0.474 70 K N 3.353 123.593 120.400 -0.267 0.000 2.207 70 K HA 0.521 4.845 4.320 0.007 0.000 0.255 70 K C -0.295 176.270 176.600 -0.059 0.000 0.941 70 K CA -0.500 55.677 56.287 -0.183 0.000 0.825 70 K CB 2.096 34.435 32.500 -0.268 0.000 1.119 70 K HN 0.723 nan 8.250 nan 0.000 0.430 71 T N -0.466 114.111 114.554 0.039 0.000 2.887 71 T HA 0.768 5.122 4.350 0.007 0.000 0.288 71 T C -0.365 174.519 174.700 0.306 0.000 1.021 71 T CA -0.837 61.358 62.100 0.158 0.000 1.000 71 T CB 1.103 70.035 68.868 0.108 0.000 1.034 71 T HN 0.209 nan 8.240 nan 0.000 0.467 72 L N 1.532 122.935 121.223 0.300 0.000 2.327 72 L HA 0.762 5.107 4.340 0.007 0.000 0.258 72 L C -1.151 175.671 176.870 -0.079 0.000 1.024 72 L CA -1.045 53.894 54.840 0.164 0.000 0.825 72 L CB 2.081 44.222 42.059 0.138 0.000 1.386 72 L HN 0.711 nan 8.230 nan 0.000 0.417 73 L N 0.503 121.500 121.223 -0.376 0.000 2.333 73 L HA 0.688 5.032 4.340 0.007 0.000 0.280 73 L C -0.313 176.518 176.870 -0.065 0.000 1.004 73 L CA 0.115 54.640 54.840 -0.524 0.000 0.820 73 L CB 1.729 43.157 42.059 -1.051 0.000 1.247 73 L HN 0.553 nan 8.230 nan 0.000 0.416 74 S N 4.035 119.809 115.700 0.123 0.000 2.480 74 S HA 0.734 5.208 4.470 0.007 0.000 0.286 74 S C -0.649 174.189 174.600 0.396 0.000 1.180 74 S CA -0.624 57.761 58.200 0.309 0.000 1.075 74 S CB 0.661 64.159 63.200 0.497 0.000 0.996 74 S HN 0.509 nan 8.310 nan 0.000 0.487 75 V N 3.961 124.066 119.914 0.318 0.000 2.472 75 V HA 0.938 5.062 4.120 0.007 0.000 0.290 75 V C 1.196 177.328 176.094 0.064 0.000 1.037 75 V CA 0.172 62.600 62.300 0.214 0.000 0.908 75 V CB 0.107 32.056 31.823 0.210 0.000 0.985 75 V HN 1.292 nan 8.190 nan 0.000 0.454 76 G N 2.381 111.006 108.800 -0.293 0.000 2.659 76 G HA2 0.483 4.447 3.960 0.007 0.000 0.214 76 G HA3 0.483 4.447 3.960 0.007 0.000 0.214 76 G C 0.381 174.827 174.900 -0.756 0.000 1.191 76 G CA -0.005 44.730 45.100 -0.608 0.000 1.141 76 G HN 2.700 nan 8.290 nan 0.000 0.581 77 G N -2.364 105.771 108.800 -1.108 0.000 2.603 77 G HA2 0.058 4.022 3.960 0.007 0.000 0.686 77 G HA3 0.058 4.022 3.960 0.007 0.000 0.686 77 G C 0.567 175.028 174.900 -0.732 0.000 1.286 77 G CA 0.492 44.514 45.100 -1.797 0.000 0.871 77 G HN 1.337 nan 8.290 nan 0.000 0.568 78 W N -0.207 120.833 121.300 -0.435 0.000 2.800 78 W HA 0.020 4.685 4.660 0.008 0.000 0.249 78 W C 1.782 178.230 176.519 -0.117 0.000 1.294 78 W CA 0.826 58.042 57.345 -0.215 0.000 1.402 78 W CB -0.029 29.325 29.460 -0.176 0.000 1.126 78 W HN 0.512 nan 8.180 nan 0.000 0.652 79 N N -0.272 118.493 118.700 0.109 0.000 2.268 79 N HA 0.016 4.760 4.740 0.007 0.000 0.204 79 N C -0.750 174.924 175.510 0.274 0.000 1.124 79 N CA -0.034 53.108 53.050 0.153 0.000 0.838 79 N CB -0.132 38.435 38.487 0.134 0.000 0.994 79 N HN -0.170 nan 8.380 nan 0.000 0.489 80 F N 0.904 120.883 119.950 0.049 0.000 2.375 80 F HA 0.488 5.019 4.527 0.007 0.000 0.361 80 F C 0.788 176.573 175.800 -0.025 0.000 1.117 80 F CA -1.254 56.772 58.000 0.044 0.000 1.037 80 F CB 0.608 39.600 39.000 -0.014 0.000 1.192 80 F HN -0.102 nan 8.300 nan 0.000 0.452 81 G N 7.819 116.508 108.800 -0.185 0.000 2.254 81 G HA2 0.113 4.077 3.960 0.007 0.000 0.253 81 G HA3 0.113 4.077 3.960 0.007 0.000 0.253 81 G C -1.684 173.247 174.900 0.053 0.000 1.246 81 G CA -0.856 44.195 45.100 -0.081 0.000 0.946 81 G HN 0.585 nan 8.290 nan 0.000 0.474 82 P HA -0.117 nan 4.420 nan 0.000 0.220 82 P C 0.997 178.393 177.300 0.160 0.000 1.148 82 P CA 1.053 64.313 63.100 0.265 0.000 0.803 82 P CB 0.427 32.342 31.700 0.358 0.000 0.782 83 E N 0.688 120.935 120.200 0.077 0.000 2.118 83 E HA -0.161 4.193 4.350 0.007 0.000 0.195 83 E C 2.185 178.741 176.600 -0.073 0.000 0.992 83 E CA 1.118 57.532 56.400 0.024 0.000 0.804 83 E CB -0.862 28.830 29.700 -0.013 0.000 0.741 83 E HN 0.321 nan 8.360 nan 0.000 0.458 84 R N -0.467 119.938 120.500 -0.158 0.000 2.096 84 R HA -0.060 4.285 4.340 0.007 0.000 0.235 84 R C 1.956 178.090 176.300 -0.277 0.000 1.127 84 R CA 1.118 57.054 56.100 -0.273 0.000 0.968 84 R CB -0.361 29.610 30.300 -0.548 0.000 0.861 84 R HN 0.145 nan 8.270 nan 0.000 0.440 85 F N 0.711 120.451 119.950 -0.350 0.000 2.113 85 F HA -0.163 4.368 4.527 0.007 0.000 0.297 85 F C 2.784 178.039 175.800 -0.907 0.000 1.103 85 F CA 1.438 58.915 58.000 -0.871 0.000 1.248 85 F CB -0.655 37.229 39.000 -1.860 0.000 0.999 85 F HN -0.065 nan 8.300 nan 0.000 0.475 86 S N -0.235 115.258 115.700 -0.345 0.000 2.365 86 S HA -0.303 4.172 4.470 0.007 0.000 0.225 86 S C 2.274 176.831 174.600 -0.072 0.000 1.039 86 S CA 1.915 60.124 58.200 0.015 0.000 1.033 86 S CB -0.395 62.931 63.200 0.210 0.000 0.887 86 S HN 0.390 nan 8.310 nan 0.000 0.447 87 K N 0.207 120.536 120.400 -0.118 0.000 2.057 87 K HA -0.016 4.308 4.320 0.007 0.000 0.207 87 K C 2.043 178.555 176.600 -0.147 0.000 1.049 87 K CA 1.639 57.851 56.287 -0.125 0.000 0.931 87 K CB -0.265 32.157 32.500 -0.129 0.000 0.714 87 K HN 0.460 nan 8.250 nan 0.000 0.440 88 I N 0.673 121.125 120.570 -0.195 0.000 2.252 88 I HA -0.207 3.967 4.170 0.007 0.000 0.245 88 I C 2.369 178.424 176.117 -0.103 0.000 1.102 88 I CA 1.158 62.350 61.300 -0.181 0.000 1.385 88 I CB -0.260 37.550 38.000 -0.317 0.000 1.064 88 I HN 0.235 nan 8.210 nan 0.000 0.414 89 A N -0.189 122.578 122.820 -0.089 0.000 2.066 89 A HA -0.098 4.226 4.320 0.007 0.000 0.218 89 A C 2.401 179.956 177.584 -0.049 0.000 1.157 89 A CA 1.433 53.491 52.037 0.036 0.000 0.670 89 A CB -0.444 18.677 19.000 0.202 0.000 0.804 89 A HN 0.361 nan 8.150 nan 0.000 0.453 90 S N -0.063 115.497 115.700 -0.235 0.000 2.423 90 S HA -0.024 4.451 4.470 0.007 0.000 0.231 90 S C 0.664 175.101 174.600 -0.272 0.000 1.014 90 S CA 0.898 58.759 58.200 -0.566 0.000 0.965 90 S CB -0.060 62.879 63.200 -0.436 0.000 0.785 90 S HN 0.597 nan 8.310 nan 0.000 0.495 91 K N 1.815 122.140 120.400 -0.126 0.000 2.293 91 K HA 0.243 4.568 4.320 0.007 0.000 0.267 91 K C 1.161 177.755 176.600 -0.010 0.000 1.010 91 K CA -0.079 56.174 56.287 -0.056 0.000 0.875 91 K CB 1.308 33.778 32.500 -0.049 0.000 1.106 91 K HN 0.161 nan 8.250 nan 0.000 0.450 92 T N -0.636 113.925 114.554 0.013 0.000 2.778 92 T HA -0.317 4.038 4.350 0.007 0.000 0.269 92 T C 1.738 176.454 174.700 0.026 0.000 1.050 92 T CA 1.664 63.782 62.100 0.031 0.000 1.137 92 T CB -0.128 68.760 68.868 0.033 0.000 0.860 92 T HN 0.693 nan 8.240 nan 0.000 0.468 93 Q N 1.803 121.613 119.800 0.015 0.000 2.049 93 Q HA -0.111 4.233 4.340 0.007 0.000 0.198 93 Q C 2.466 178.479 176.000 0.022 0.000 0.971 93 Q CA 2.068 57.880 55.803 0.016 0.000 0.833 93 Q CB -0.661 28.081 28.738 0.007 0.000 0.896 93 Q HN 0.730 nan 8.270 nan 0.000 0.434 94 S N 0.623 116.330 115.700 0.012 0.000 2.406 94 S HA -0.100 4.375 4.470 0.007 0.000 0.228 94 S C 2.075 176.712 174.600 0.061 0.000 1.020 94 S CA 0.805 59.014 58.200 0.016 0.000 0.965 94 S CB -0.357 62.828 63.200 -0.025 0.000 0.798 94 S HN 0.420 nan 8.310 nan 0.000 0.488 95 R N 1.586 122.123 120.500 0.062 0.000 2.073 95 R HA 0.013 4.357 4.340 0.007 0.000 0.234 95 R C 2.725 179.106 176.300 0.134 0.000 1.134 95 R CA 1.234 57.406 56.100 0.120 0.000 0.952 95 R CB -0.250 30.107 30.300 0.096 0.000 0.850 95 R HN 0.395 nan 8.270 nan 0.000 0.433 96 R N -0.308 120.239 120.500 0.078 0.000 2.092 96 R HA -0.090 4.254 4.340 0.007 0.000 0.231 96 R C 1.636 177.968 176.300 0.054 0.000 1.119 96 R CA 1.927 58.059 56.100 0.052 0.000 0.970 96 R CB -0.256 30.065 30.300 0.034 0.000 0.864 96 R HN 0.260 nan 8.270 nan 0.000 0.440 97 T N 0.961 115.558 114.554 0.072 0.000 2.708 97 T HA -0.158 4.196 4.350 0.007 0.000 0.266 97 T C 1.328 176.090 174.700 0.103 0.000 1.037 97 T CA 1.485 63.628 62.100 0.072 0.000 1.146 97 T CB -0.397 68.510 68.868 0.067 0.000 0.865 97 T HN 0.261 nan 8.240 nan 0.000 0.435 98 F N 1.836 121.782 119.950 -0.007 0.000 2.102 98 F HA -0.019 4.513 4.527 0.007 0.000 0.298 98 F C 1.974 177.785 175.800 0.018 0.000 1.105 98 F CA 0.753 58.747 58.000 -0.010 0.000 1.239 98 F CB -0.695 38.290 39.000 -0.025 0.000 0.991 98 F HN 0.088 nan 8.300 nan 0.000 0.474 99 I N 0.362 120.810 120.570 -0.203 0.000 2.208 99 I HA -0.334 3.841 4.170 0.007 0.000 0.245 99 I C 2.390 178.412 176.117 -0.159 0.000 1.097 99 I CA 1.325 62.462 61.300 -0.271 0.000 1.363 99 I CB -0.532 37.409 38.000 -0.099 0.000 1.051 99 I HN 0.050 nan 8.210 nan 0.000 0.413 100 K N 0.671 121.031 120.400 -0.067 0.000 2.209 100 K HA -0.120 4.204 4.320 0.007 0.000 0.204 100 K C 2.247 178.842 176.600 -0.009 0.000 1.048 100 K CA 1.737 58.016 56.287 -0.014 0.000 0.940 100 K CB -0.399 32.107 32.500 0.010 0.000 0.729 100 K HN 0.455 nan 8.250 nan 0.000 0.451 101 S N -0.076 115.597 115.700 -0.045 0.000 2.461 101 S HA -0.032 4.442 4.470 0.007 0.000 0.228 101 S C 2.134 176.736 174.600 0.003 0.000 1.005 101 S CA 0.530 58.726 58.200 -0.007 0.000 0.942 101 S CB -0.289 62.909 63.200 -0.003 0.000 0.776 101 S HN -0.056 nan 8.310 nan 0.000 0.514 102 V N 3.229 123.093 119.914 -0.084 0.000 2.237 102 V HA -0.040 4.084 4.120 0.007 0.000 0.245 102 V C -0.257 175.908 176.094 0.118 0.000 1.046 102 V CA 1.866 64.166 62.300 0.001 0.000 1.007 102 V CB -1.726 30.060 31.823 -0.062 0.000 0.638 102 V HN 0.353 nan 8.190 nan 0.000 0.445 103 P HA -0.131 nan 4.420 nan 0.000 0.215 103 P C -1.366 175.958 177.300 0.040 0.000 1.163 103 P CA 2.158 65.266 63.100 0.014 0.000 0.894 103 P CB -1.216 30.498 31.700 0.023 0.000 0.791 104 P HA -0.156 nan 4.420 nan 0.000 0.217 104 P C 1.477 178.847 177.300 0.116 0.000 1.150 104 P CA 1.027 64.171 63.100 0.074 0.000 0.832 104 P CB -0.462 31.290 31.700 0.086 0.000 0.787 105 F N -0.124 119.859 119.950 0.055 0.000 2.102 105 F HA -0.163 4.368 4.527 0.007 0.000 0.298 105 F C 1.873 177.779 175.800 0.177 0.000 1.105 105 F CA 1.358 59.443 58.000 0.142 0.000 1.239 105 F CB -0.886 38.214 39.000 0.167 0.000 0.991 105 F HN -0.258 nan 8.300 nan 0.000 0.474 106 L N 0.232 121.602 121.223 0.246 0.000 2.017 106 L HA -0.192 4.152 4.340 0.007 0.000 0.208 106 L C 2.515 179.416 176.870 0.052 0.000 1.073 106 L CA 1.628 56.574 54.840 0.176 0.000 0.745 106 L CB -1.236 40.879 42.059 0.093 0.000 0.894 106 L HN -0.002 nan 8.230 nan 0.000 0.432 107 R N -0.995 119.495 120.500 -0.016 0.000 2.081 107 R HA -0.113 4.231 4.340 0.007 0.000 0.235 107 R C 2.265 178.486 176.300 -0.131 0.000 1.131 107 R CA 1.828 57.886 56.100 -0.069 0.000 0.960 107 R CB -0.956 29.307 30.300 -0.061 0.000 0.856 107 R HN 0.323 nan 8.270 nan 0.000 0.436 108 T N -0.189 114.247 114.554 -0.196 0.000 2.788 108 T HA -0.097 4.257 4.350 0.007 0.000 0.268 108 T C 0.969 175.371 174.700 -0.496 0.000 1.044 108 T CA 1.290 63.173 62.100 -0.362 0.000 1.139 108 T CB -0.201 68.369 68.868 -0.496 0.000 0.867 108 T HN 0.349 nan 8.240 nan 0.000 0.454 109 H N -0.327 118.616 119.070 -0.212 0.000 2.551 109 H HA 0.356 4.917 4.556 0.007 0.000 0.271 109 H C 1.798 176.896 175.328 -0.383 0.000 0.984 109 H CA 0.462 56.368 56.048 -0.236 0.000 1.164 109 H CB 0.196 29.833 29.762 -0.210 0.000 1.437 109 H HN 0.510 nan 8.280 nan 0.000 0.550 110 G N 0.992 109.657 108.800 -0.225 0.000 2.136 110 G HA2 -0.268 3.697 3.960 0.007 0.000 0.242 110 G HA3 -0.268 3.697 3.960 0.007 0.000 0.242 110 G C -0.189 174.501 174.900 -0.349 0.000 0.989 110 G CA -0.207 44.724 45.100 -0.281 0.000 0.682 110 G HN 0.175 nan 8.290 nan 0.000 0.522 111 F N 0.532 120.405 119.950 -0.129 0.000 2.371 111 F HA 0.438 4.969 4.527 0.007 0.000 0.329 111 F C 1.348 177.092 175.800 -0.094 0.000 1.107 111 F CA -0.433 57.499 58.000 -0.115 0.000 1.137 111 F CB 0.832 39.758 39.000 -0.124 0.000 1.214 111 F HN -0.017 nan 8.300 nan 0.000 0.536 112 D N 0.745 121.235 120.400 0.151 0.000 2.369 112 D HA 0.259 4.903 4.640 0.007 0.000 0.211 112 D C 0.708 177.039 176.300 0.052 0.000 1.077 112 D CA 0.449 54.484 54.000 0.059 0.000 0.842 112 D CB 0.758 41.588 40.800 0.049 0.000 0.947 112 D HN 0.649 nan 8.370 nan 0.000 0.509 113 G N 0.478 109.330 108.800 0.087 0.000 2.349 113 G HA2 0.395 4.359 3.960 0.007 0.000 0.294 113 G HA3 0.395 4.359 3.960 0.007 0.000 0.294 113 G C -2.317 172.630 174.900 0.079 0.000 1.380 113 G CA -0.786 44.349 45.100 0.057 0.000 0.811 113 G HN 0.047 nan 8.290 nan 0.000 0.519 114 L N 0.365 121.685 121.223 0.161 0.000 2.365 114 L HA 0.820 5.164 4.340 0.007 0.000 0.273 114 L C -1.231 175.710 176.870 0.118 0.000 1.000 114 L CA -0.613 54.322 54.840 0.157 0.000 0.819 114 L CB 2.140 44.375 42.059 0.293 0.000 1.284 114 L HN 0.608 nan 8.230 nan 0.000 0.418 115 D N 3.765 124.228 120.400 0.105 0.000 2.278 115 D HA 0.436 5.081 4.640 0.007 0.000 0.245 115 D C -1.246 175.150 176.300 0.161 0.000 1.052 115 D CA -0.121 53.941 54.000 0.103 0.000 0.834 115 D CB 1.178 42.067 40.800 0.149 0.000 1.194 115 D HN 0.542 nan 8.370 nan 0.000 0.481 116 L N 3.008 124.299 121.223 0.113 0.000 2.257 116 L HA 0.628 4.972 4.340 0.007 0.000 0.290 116 L C 0.091 176.989 176.870 0.046 0.000 1.044 116 L CA -0.802 54.096 54.840 0.096 0.000 0.810 116 L CB 1.599 43.688 42.059 0.051 0.000 1.193 116 L HN 0.572 nan 8.230 nan 0.000 0.425 117 A N 4.080 126.904 122.820 0.006 0.000 3.218 117 A HA 0.184 4.508 4.320 0.007 0.000 0.321 117 A C -0.947 176.465 177.584 -0.287 0.000 1.012 117 A CA -0.432 51.533 52.037 -0.120 0.000 0.948 117 A CB -0.037 18.926 19.000 -0.062 0.000 1.050 117 A HN 0.706 nan 8.150 nan 0.000 0.492 118 W N 2.940 123.855 121.300 -0.641 0.000 2.387 118 W HA 0.560 5.224 4.660 0.007 0.000 0.310 118 W C -1.480 174.708 176.519 -0.551 0.000 1.181 118 W CA -0.971 55.875 57.345 -0.830 0.000 1.333 118 W CB 0.305 29.084 29.460 -1.136 0.000 1.286 118 W HN 0.351 nan 8.180 nan 0.000 0.455 119 L N 9.070 130.156 121.223 -0.229 0.000 2.401 119 L HA 0.369 4.713 4.340 0.007 0.000 0.263 119 L C -1.125 175.461 176.870 -0.474 0.000 1.004 119 L CA -0.697 53.584 54.840 -0.932 0.000 0.881 119 L CB 0.233 41.447 42.059 -1.408 0.000 1.219 119 L HN 0.229 nan 8.230 nan 0.000 0.441 120 Y N 1.476 121.843 120.300 0.112 0.000 2.609 120 Y HA 0.573 5.128 4.550 0.007 0.000 0.342 120 Y C -2.430 173.282 175.900 -0.313 0.000 1.058 120 Y CA -2.670 55.367 58.100 -0.106 0.000 1.055 120 Y CB 1.779 40.191 38.460 -0.081 0.000 1.292 120 Y HN 0.308 nan 8.280 nan 0.000 0.476 121 P HA 0.217 nan 4.420 nan 0.000 0.276 121 P C -0.099 176.945 177.300 -0.427 0.000 1.235 121 P CA -0.047 62.463 63.100 -0.983 0.000 0.772 121 P CB 0.857 31.649 31.700 -1.513 0.000 0.871 122 G N 1.900 110.579 108.800 -0.202 0.000 2.532 122 G HA2 0.164 4.128 3.960 0.007 0.000 0.291 122 G HA3 0.164 4.128 3.960 0.007 0.000 0.291 122 G C 0.844 175.668 174.900 -0.125 0.000 1.349 122 G CA -0.563 44.477 45.100 -0.099 0.000 1.038 122 G HN 0.396 nan 8.290 nan 0.000 0.518 123 R N -0.660 119.798 120.500 -0.071 0.000 2.105 123 R HA -0.044 4.300 4.340 0.007 0.000 0.239 123 R C 2.428 178.697 176.300 -0.052 0.000 1.135 123 R CA 1.142 57.203 56.100 -0.065 0.000 0.967 123 R CB -0.133 30.145 30.300 -0.037 0.000 0.861 123 R HN 0.466 nan 8.270 nan 0.000 0.442 124 R N -0.126 120.369 120.500 -0.008 0.000 2.307 124 R HA -0.021 4.323 4.340 0.007 0.000 0.199 124 R C 0.696 177.053 176.300 0.094 0.000 1.000 124 R CA 0.690 56.815 56.100 0.041 0.000 1.023 124 R CB 0.187 30.535 30.300 0.079 0.000 0.908 124 R HN 0.327 nan 8.270 nan 0.000 0.473 125 D N 0.425 120.844 120.400 0.032 0.000 2.355 125 D HA -0.054 4.591 4.640 0.007 0.000 0.206 125 D C 1.516 177.728 176.300 -0.147 0.000 1.010 125 D CA 0.328 54.365 54.000 0.061 0.000 0.875 125 D CB 0.179 40.936 40.800 -0.072 0.000 0.966 125 D HN 0.102 nan 8.370 nan 0.000 0.512 126 K N 1.678 121.940 120.400 -0.230 0.000 2.052 126 K HA -0.243 4.081 4.320 0.007 0.000 0.215 126 K C 2.154 178.633 176.600 -0.202 0.000 1.053 126 K CA 1.305 57.444 56.287 -0.247 0.000 0.934 126 K CB 0.103 32.494 32.500 -0.182 0.000 0.717 126 K HN -0.082 nan 8.250 nan 0.000 0.450 127 R N -0.184 120.163 120.500 -0.254 0.000 2.094 127 R HA -0.187 4.157 4.340 0.007 0.000 0.239 127 R C 2.220 178.359 176.300 -0.268 0.000 1.137 127 R CA 2.113 58.026 56.100 -0.312 0.000 0.943 127 R CB -0.446 29.553 30.300 -0.500 0.000 0.850 127 R HN 0.531 nan 8.270 nan 0.000 0.433 128 H N 0.290 119.381 119.070 0.034 0.000 2.462 128 H HA -0.092 4.468 4.556 0.007 0.000 0.292 128 H C 2.109 177.514 175.328 0.129 0.000 1.049 128 H CA 0.890 56.997 56.048 0.099 0.000 1.334 128 H CB -0.228 29.635 29.762 0.169 0.000 1.404 128 H HN 0.253 nan 8.280 nan 0.000 0.544 129 L N 0.636 121.932 121.223 0.122 0.000 2.027 129 L HA -0.161 4.183 4.340 0.007 0.000 0.206 129 L C 2.070 178.972 176.870 0.053 0.000 1.074 129 L CA 1.444 56.322 54.840 0.063 0.000 0.745 129 L CB -0.410 41.495 42.059 -0.256 0.000 0.898 129 L HN 0.191 nan 8.230 nan 0.000 0.433 130 T N 0.231 114.789 114.554 0.006 0.000 2.684 130 T HA -0.194 4.160 4.350 0.007 0.000 0.267 130 T C 1.891 176.603 174.700 0.020 0.000 1.036 130 T CA 1.446 63.557 62.100 0.019 0.000 1.148 130 T CB -0.325 68.543 68.868 0.001 0.000 0.863 130 T HN 0.551 nan 8.240 nan 0.000 0.436 131 A N 1.322 124.163 122.820 0.035 0.000 1.902 131 A HA -0.033 4.291 4.320 0.007 0.000 0.217 131 A C 2.251 179.856 177.584 0.035 0.000 1.181 131 A CA 1.443 53.501 52.037 0.034 0.000 0.623 131 A CB -0.862 18.187 19.000 0.082 0.000 0.818 131 A HN 0.412 nan 8.150 nan 0.000 0.443 132 L N 0.050 121.331 121.223 0.097 0.000 2.012 132 L HA -0.136 4.208 4.340 0.007 0.000 0.210 132 L C 2.381 179.267 176.870 0.027 0.000 1.073 132 L CA 2.166 57.073 54.840 0.112 0.000 0.748 132 L CB -0.709 41.482 42.059 0.219 0.000 0.891 132 L HN 0.154 nan 8.230 nan 0.000 0.431 133 V N -0.176 119.746 119.914 0.013 0.000 2.307 133 V HA -0.299 3.826 4.120 0.007 0.000 0.245 133 V C 2.673 178.671 176.094 -0.160 0.000 1.045 133 V CA 2.135 64.409 62.300 -0.042 0.000 1.024 133 V CB -0.686 31.149 31.823 0.020 0.000 0.651 133 V HN 0.517 nan 8.190 nan 0.000 0.449 134 K N 0.025 120.290 120.400 -0.226 0.000 2.009 134 K HA -0.247 4.078 4.320 0.007 0.000 0.210 134 K C 2.183 178.589 176.600 -0.325 0.000 1.049 134 K CA 2.137 58.125 56.287 -0.499 0.000 0.929 134 K CB -0.162 32.109 32.500 -0.382 0.000 0.714 134 K HN 0.535 nan 8.250 nan 0.000 0.440 135 E N -0.004 120.086 120.200 -0.184 0.000 2.110 135 E HA -0.214 4.140 4.350 0.007 0.000 0.193 135 E C 1.907 178.402 176.600 -0.175 0.000 0.988 135 E CA 1.330 57.650 56.400 -0.133 0.000 0.804 135 E CB -0.054 29.609 29.700 -0.062 0.000 0.745 135 E HN 0.239 nan 8.360 nan 0.000 0.458 136 M N 1.071 120.532 119.600 -0.231 0.000 2.117 136 M HA -0.159 4.325 4.480 0.007 0.000 0.262 136 M C 1.973 177.900 176.300 -0.623 0.000 1.065 136 M CA 1.615 56.664 55.300 -0.419 0.000 1.114 136 M CB 0.048 32.388 32.600 -0.433 0.000 1.361 136 M HN -0.224 nan 8.290 nan 0.000 0.408 137 K N 0.232 120.369 120.400 -0.438 0.000 2.097 137 K HA 0.056 4.380 4.320 0.007 0.000 0.206 137 K C 1.809 178.337 176.600 -0.121 0.000 1.049 137 K CA 1.760 57.873 56.287 -0.290 0.000 0.933 137 K CB -0.798 31.627 32.500 -0.125 0.000 0.717 137 K HN 0.401 nan 8.250 nan 0.000 0.442 138 A N 0.422 123.166 122.820 -0.127 0.000 1.933 138 A HA -0.177 4.148 4.320 0.007 0.000 0.218 138 A C 2.119 179.705 177.584 0.004 0.000 1.175 138 A CA 2.005 54.014 52.037 -0.046 0.000 0.628 138 A CB -0.627 18.335 19.000 -0.064 0.000 0.814 138 A HN 0.480 nan 8.150 nan 0.000 0.444 139 E N -0.687 119.502 120.200 -0.018 0.000 2.072 139 E HA -0.127 4.227 4.350 0.007 0.000 0.191 139 E C 1.550 178.296 176.600 0.243 0.000 0.985 139 E CA 1.198 57.642 56.400 0.074 0.000 0.801 139 E CB -0.395 29.331 29.700 0.043 0.000 0.750 139 E HN 0.491 nan 8.360 nan 0.000 0.452 140 F N 0.560 120.505 119.950 -0.008 0.000 2.186 140 F HA 0.055 4.586 4.527 0.007 0.000 0.299 140 F C 2.343 178.149 175.800 0.011 0.000 1.090 140 F CA 0.893 58.895 58.000 0.003 0.000 1.307 140 F CB -1.382 37.623 39.000 0.009 0.000 1.019 140 F HN 0.169 nan 8.300 nan 0.000 0.489 141 A N -0.164 122.783 122.820 0.212 0.000 1.902 141 A HA -0.202 4.122 4.320 0.007 0.000 0.217 141 A C 2.389 180.026 177.584 0.089 0.000 1.181 141 A CA 1.684 53.795 52.037 0.124 0.000 0.623 141 A CB -0.745 18.309 19.000 0.091 0.000 0.818 141 A HN 0.294 nan 8.150 nan 0.000 0.443 142 R N -0.505 120.046 120.500 0.086 0.000 2.075 142 R HA -0.111 4.233 4.340 0.007 0.000 0.232 142 R C 2.216 178.549 176.300 0.055 0.000 1.126 142 R CA 1.446 57.583 56.100 0.060 0.000 0.963 142 R CB -0.201 30.131 30.300 0.053 0.000 0.858 142 R HN 0.565 nan 8.270 nan 0.000 0.435 143 E N 0.246 120.489 120.200 0.072 0.000 2.150 143 E HA -0.145 4.209 4.350 0.007 0.000 0.193 143 E C 1.446 178.057 176.600 0.018 0.000 0.985 143 E CA 1.183 57.608 56.400 0.042 0.000 0.814 143 E CB 0.024 29.747 29.700 0.039 0.000 0.752 143 E HN 0.454 nan 8.360 nan 0.000 0.466 144 A N 0.656 123.492 122.820 0.027 0.000 2.121 144 A HA -0.141 4.183 4.320 0.007 0.000 0.218 144 A C 1.958 179.550 177.584 0.014 0.000 1.154 144 A CA 0.796 52.842 52.037 0.014 0.000 0.679 144 A CB -0.341 18.675 19.000 0.027 0.000 0.795 144 A HN 0.274 nan 8.150 nan 0.000 0.458 145 Q N -0.629 119.183 119.800 0.020 0.000 2.291 145 Q HA -0.075 4.270 4.340 0.007 0.000 0.206 145 Q C 1.984 177.990 176.000 0.009 0.000 0.976 145 Q CA 1.000 56.813 55.803 0.016 0.000 0.875 145 Q CB -0.323 28.426 28.738 0.019 0.000 0.927 145 Q HN 0.696 nan 8.270 nan 0.000 0.450 146 A N -0.124 122.699 122.820 0.006 0.000 2.239 146 A HA 0.194 4.518 4.320 0.007 0.000 0.209 146 A C 1.484 179.066 177.584 -0.004 0.000 1.171 146 A CA 0.884 52.920 52.037 -0.000 0.000 0.768 146 A CB -0.445 18.553 19.000 -0.003 0.000 0.790 146 A HN 0.474 nan 8.150 nan 0.000 0.478 147 G N -1.971 106.827 108.800 -0.003 0.000 2.175 147 G HA2 -0.191 3.773 3.960 0.007 0.000 0.244 147 G HA3 -0.191 3.773 3.960 0.007 0.000 0.244 147 G C 0.435 175.328 174.900 -0.011 0.000 0.982 147 G CA 0.598 45.695 45.100 -0.006 0.000 0.641 147 G HN 1.136 nan 8.290 nan 0.000 0.527 148 T N -0.188 114.357 114.554 -0.015 0.000 2.888 148 T HA 0.542 4.896 4.350 0.007 0.000 0.284 148 T C 0.302 174.989 174.700 -0.023 0.000 1.017 148 T CA 0.256 62.342 62.100 -0.024 0.000 1.022 148 T CB 1.461 70.308 68.868 -0.035 0.000 1.013 148 T HN 0.448 nan 8.240 nan 0.000 0.465 149 E N 2.606 122.792 120.200 -0.024 0.000 2.652 149 E HA -0.041 4.314 4.350 0.007 0.000 0.255 149 E C 0.319 176.903 176.600 -0.026 0.000 0.952 149 E CA 0.140 56.529 56.400 -0.017 0.000 0.947 149 E CB 0.359 30.049 29.700 -0.017 0.000 0.912 149 E HN 0.461 nan 8.360 nan 0.000 0.489 150 R N 4.303 124.800 120.500 -0.005 0.000 2.538 150 R HA 0.011 4.355 4.340 0.007 0.000 0.282 150 R C -0.284 175.998 176.300 -0.031 0.000 1.009 150 R CA -0.219 55.880 56.100 -0.002 0.000 1.063 150 R CB 0.255 30.585 30.300 0.050 0.000 0.945 150 R HN 0.562 nan 8.270 nan 0.000 0.414 151 L N 5.345 126.477 121.223 -0.151 0.000 2.461 151 L HA 0.093 4.438 4.340 0.007 0.000 0.272 151 L C 0.247 177.109 176.870 -0.013 0.000 1.197 151 L CA -0.009 54.667 54.840 -0.273 0.000 0.836 151 L CB 0.401 41.905 42.059 -0.925 0.000 1.105 151 L HN 0.504 nan 8.230 nan 0.000 0.477 152 L N 3.270 124.536 121.223 0.070 0.000 2.399 152 L HA 0.442 4.786 4.340 0.007 0.000 0.266 152 L C -0.488 176.547 176.870 0.276 0.000 1.114 152 L CA -0.509 54.446 54.840 0.191 0.000 0.804 152 L CB 1.389 43.572 42.059 0.206 0.000 1.146 152 L HN 0.372 nan 8.230 nan 0.000 0.451 153 L N 2.239 123.575 121.223 0.188 0.000 2.406 153 L HA 0.581 4.926 4.340 0.007 0.000 0.272 153 L C -0.301 176.474 176.870 -0.159 0.000 0.980 153 L CA 0.166 55.067 54.840 0.103 0.000 0.831 153 L CB 1.724 43.812 42.059 0.048 0.000 1.253 153 L HN 0.726 nan 8.230 nan 0.000 0.406 154 S N 3.463 119.001 115.700 -0.271 0.000 2.704 154 S HA 1.049 5.523 4.470 0.007 0.000 0.296 154 S C -0.747 173.723 174.600 -0.215 0.000 1.138 154 S CA -0.254 57.623 58.200 -0.537 0.000 0.875 154 S CB 1.951 64.403 63.200 -1.246 0.000 1.151 154 S HN 1.254 nan 8.310 nan 0.000 0.500 155 A N 0.002 122.728 122.820 -0.157 0.000 2.547 155 A HA 0.861 5.185 4.320 0.007 0.000 0.297 155 A C -0.603 177.010 177.584 0.049 0.000 1.056 155 A CA -0.480 51.548 52.037 -0.014 0.000 0.688 155 A CB 1.147 20.146 19.000 -0.002 0.000 1.282 155 A HN 1.782 nan 8.150 nan 0.000 0.400 156 A N 1.270 124.144 122.820 0.090 0.000 2.274 156 A HA 0.675 4.999 4.320 0.007 0.000 0.309 156 A C -0.505 177.095 177.584 0.027 0.000 1.226 156 A CA -0.358 51.740 52.037 0.101 0.000 0.853 156 A CB 0.425 19.490 19.000 0.108 0.000 1.146 156 A HN 1.325 nan 8.150 nan 0.000 0.518 157 V N 2.012 121.912 119.914 -0.024 0.000 2.680 157 V HA 0.450 4.575 4.120 0.007 0.000 0.309 157 V C 0.815 176.828 176.094 -0.136 0.000 1.052 157 V CA -0.602 61.604 62.300 -0.156 0.000 0.908 157 V CB 1.966 33.557 31.823 -0.386 0.000 1.001 157 V HN 1.034 nan 8.190 nan 0.000 0.431 158 S N 2.642 118.289 115.700 -0.089 0.000 2.563 158 S HA 0.287 4.762 4.470 0.007 0.000 0.284 158 S C 1.034 175.541 174.600 -0.157 0.000 1.331 158 S CA 0.356 58.501 58.200 -0.092 0.000 1.047 158 S CB 1.056 64.145 63.200 -0.185 0.000 0.859 158 S HN 1.128 nan 8.310 nan 0.000 0.514 159 A N 3.695 126.431 122.820 -0.139 0.000 2.348 159 A HA 0.461 4.785 4.320 0.007 0.000 0.224 159 A C 0.963 178.637 177.584 0.149 0.000 1.227 159 A CA 0.208 52.240 52.037 -0.010 0.000 0.885 159 A CB -0.371 18.594 19.000 -0.059 0.000 0.933 159 A HN 0.959 nan 8.150 nan 0.000 0.506 160 G N -0.060 108.763 108.800 0.039 0.000 2.349 160 G HA2 0.326 4.290 3.960 0.007 0.000 0.281 160 G HA3 0.326 4.290 3.960 0.007 0.000 0.281 160 G C 0.682 175.611 174.900 0.047 0.000 1.182 160 G CA -0.126 45.038 45.100 0.106 0.000 0.899 160 G HN 0.363 nan 8.290 nan 0.000 0.455 161 K N 2.416 122.818 120.400 0.004 0.000 2.044 161 K HA -0.149 4.175 4.320 0.007 0.000 0.210 161 K C 2.074 178.605 176.600 -0.115 0.000 1.049 161 K CA 1.262 57.440 56.287 -0.182 0.000 0.927 161 K CB -0.146 31.990 32.500 -0.608 0.000 0.713 161 K HN 0.622 nan 8.250 nan 0.000 0.443 162 I N 0.676 121.190 120.570 -0.093 0.000 2.286 162 I HA -0.235 3.940 4.170 0.007 0.000 0.248 162 I C 2.505 178.611 176.117 -0.018 0.000 1.115 162 I CA 1.078 62.347 61.300 -0.051 0.000 1.392 162 I CB -0.421 37.561 38.000 -0.029 0.000 1.065 162 I HN 0.290 nan 8.210 nan 0.000 0.418 163 A N 1.170 123.976 122.820 -0.023 0.000 1.898 163 A HA -0.142 4.183 4.320 0.007 0.000 0.216 163 A C 2.280 179.935 177.584 0.118 0.000 1.181 163 A CA 1.282 53.304 52.037 -0.026 0.000 0.620 163 A CB -0.668 18.235 19.000 -0.162 0.000 0.819 163 A HN 0.341 nan 8.150 nan 0.000 0.442 164 I N -0.078 120.569 120.570 0.128 0.000 2.179 164 I HA -0.242 3.933 4.170 0.007 0.000 0.242 164 I C 1.850 178.097 176.117 0.216 0.000 1.088 164 I CA 1.550 62.977 61.300 0.210 0.000 1.357 164 I CB -0.466 37.620 38.000 0.144 0.000 1.051 164 I HN 0.245 nan 8.210 nan 0.000 0.409 165 D N 0.335 120.823 120.400 0.147 0.000 2.144 165 D HA -0.187 4.457 4.640 0.007 0.000 0.199 165 D C 2.181 178.509 176.300 0.047 0.000 0.984 165 D CA 0.985 55.047 54.000 0.103 0.000 0.834 165 D CB -0.269 40.576 40.800 0.075 0.000 0.955 165 D HN 0.288 nan 8.370 nan 0.000 0.465 166 R N 0.228 120.743 120.500 0.025 0.000 2.057 166 R HA -0.042 4.302 4.340 0.007 0.000 0.229 166 R C 1.828 178.071 176.300 -0.094 0.000 1.136 166 R CA 1.631 57.713 56.100 -0.031 0.000 0.952 166 R CB -0.217 30.058 30.300 -0.042 0.000 0.848 166 R HN 0.174 nan 8.270 nan 0.000 0.430 167 G N -1.190 107.514 108.800 -0.159 0.000 3.192 167 G HA2 0.142 4.106 3.960 0.007 0.000 0.239 167 G HA3 0.142 4.106 3.960 0.007 0.000 0.239 167 G C -0.586 173.961 174.900 -0.588 0.000 1.084 167 G CA -0.279 44.562 45.100 -0.432 0.000 0.784 167 G HN 0.178 nan 8.290 nan 0.000 0.540 168 Y N -0.216 120.002 120.300 -0.136 0.000 2.462 168 Y HA 0.452 5.007 4.550 0.007 0.000 0.346 168 Y C -0.905 174.938 175.900 -0.094 0.000 0.976 168 Y CA -1.502 56.522 58.100 -0.127 0.000 1.044 168 Y CB 2.244 40.640 38.460 -0.107 0.000 1.230 168 Y HN -0.115 nan 8.280 nan 0.000 0.455 169 D N 3.566 124.007 120.400 0.069 0.000 2.540 169 D HA 0.183 4.827 4.640 0.007 0.000 0.251 169 D C 0.933 177.247 176.300 0.024 0.000 1.159 169 D CA -0.017 53.995 54.000 0.019 0.000 0.974 169 D CB 0.324 41.119 40.800 -0.007 0.000 0.996 169 D HN 0.461 nan 8.370 nan 0.000 0.512 170 I N 1.842 122.417 120.570 0.008 0.000 2.118 170 I HA -0.303 3.872 4.170 0.007 0.000 0.241 170 I C 2.360 178.451 176.117 -0.043 0.000 1.070 170 I CA 1.113 62.394 61.300 -0.032 0.000 1.327 170 I CB -1.438 36.510 38.000 -0.087 0.000 1.034 170 I HN 0.337 nan 8.210 nan 0.000 0.405 171 A N 0.083 122.871 122.820 -0.054 0.000 1.940 171 A HA -0.229 4.096 4.320 0.007 0.000 0.219 171 A C 2.265 179.819 177.584 -0.049 0.000 1.176 171 A CA 1.471 53.474 52.037 -0.057 0.000 0.631 171 A CB -0.463 18.502 19.000 -0.058 0.000 0.814 171 A HN 0.489 nan 8.150 nan 0.000 0.446 172 Q N -0.357 119.429 119.800 -0.024 0.000 2.062 172 Q HA -0.083 4.261 4.340 0.007 0.000 0.196 172 Q C 2.265 178.280 176.000 0.026 0.000 0.967 172 Q CA 1.629 57.433 55.803 0.001 0.000 0.832 172 Q CB -0.443 28.314 28.738 0.033 0.000 0.899 172 Q HN 0.949 nan 8.270 nan 0.000 0.442 173 I N -1.980 118.618 120.570 0.046 0.000 2.676 173 I HA -0.070 4.104 4.170 0.007 0.000 0.259 173 I C 1.941 178.069 176.117 0.018 0.000 1.194 173 I CA 0.771 62.118 61.300 0.079 0.000 1.473 173 I CB -0.281 37.762 38.000 0.072 0.000 1.096 173 I HN -0.148 nan 8.210 nan 0.000 0.443 174 S N 2.137 117.820 115.700 -0.029 0.000 2.383 174 S HA -0.172 4.303 4.470 0.007 0.000 0.229 174 S C 2.064 176.613 174.600 -0.084 0.000 1.030 174 S CA 1.870 60.043 58.200 -0.045 0.000 1.002 174 S CB -0.454 62.715 63.200 -0.051 0.000 0.829 174 S HN 0.661 nan 8.310 nan 0.000 0.467 175 R N 0.509 120.898 120.500 -0.184 0.000 2.189 175 R HA 0.005 4.350 4.340 0.007 0.000 0.218 175 R C 1.212 177.299 176.300 -0.356 0.000 1.074 175 R CA 1.332 57.255 56.100 -0.295 0.000 0.991 175 R CB -0.505 29.548 30.300 -0.412 0.000 0.883 175 R HN 0.464 nan 8.270 nan 0.000 0.457 176 H N 0.179 119.244 119.070 -0.009 0.000 2.654 176 H HA 0.305 4.866 4.556 0.007 0.000 0.264 176 H C 0.460 175.776 175.328 -0.019 0.000 0.954 176 H CA -0.107 55.933 56.048 -0.015 0.000 1.199 176 H CB 0.513 30.258 29.762 -0.029 0.000 1.446 176 H HN 0.063 nan 8.280 nan 0.000 0.516 177 L N 1.443 122.703 121.223 0.061 0.000 2.334 177 L HA 0.105 4.449 4.340 0.007 0.000 0.277 177 L C 1.148 178.028 176.870 0.018 0.000 1.075 177 L CA -0.383 54.463 54.840 0.010 0.000 0.804 177 L CB 1.340 43.385 42.059 -0.023 0.000 1.174 177 L HN -0.028 nan 8.230 nan 0.000 0.438 178 D N 1.881 122.282 120.400 0.001 0.000 2.194 178 D HA 0.015 4.659 4.640 0.007 0.000 0.204 178 D C -0.195 176.242 176.300 0.227 0.000 0.964 178 D CA 1.377 55.440 54.000 0.105 0.000 0.846 178 D CB 0.324 41.214 40.800 0.149 0.000 0.962 178 D HN 0.342 nan 8.370 nan 0.000 0.490 179 F N -1.340 118.624 119.950 0.023 0.000 2.719 179 F HA 0.500 5.031 4.527 0.007 0.000 0.309 179 F C -1.764 174.050 175.800 0.023 0.000 1.138 179 F CA -1.361 56.643 58.000 0.007 0.000 0.943 179 F CB 0.897 39.880 39.000 -0.027 0.000 1.304 179 F HN -0.384 nan 8.300 nan 0.000 0.445 180 I N 2.202 122.919 120.570 0.244 0.000 2.418 180 I HA 0.399 4.573 4.170 0.007 0.000 0.287 180 I C -0.703 175.546 176.117 0.220 0.000 1.008 180 I CA -0.790 60.590 61.300 0.134 0.000 1.104 180 I CB 2.149 40.179 38.000 0.050 0.000 1.264 180 I HN 0.626 nan 8.210 nan 0.000 0.438 181 S N 6.781 122.622 115.700 0.234 0.000 2.452 181 S HA 0.481 4.955 4.470 0.007 0.000 0.284 181 S C -0.190 174.493 174.600 0.138 0.000 1.171 181 S CA -0.544 57.810 58.200 0.257 0.000 1.064 181 S CB 0.852 64.284 63.200 0.386 0.000 0.967 181 S HN 0.381 nan 8.310 nan 0.000 0.484 182 L N 4.145 125.432 121.223 0.108 0.000 2.281 182 L HA 0.328 4.672 4.340 0.007 0.000 0.285 182 L C -0.126 176.723 176.870 -0.035 0.000 1.074 182 L CA -0.441 54.415 54.840 0.027 0.000 0.817 182 L CB 0.655 42.745 42.059 0.051 0.000 1.168 182 L HN 0.574 nan 8.230 nan 0.000 0.434 183 L N 4.261 125.383 121.223 -0.170 0.000 2.533 183 L HA 0.058 4.403 4.340 0.007 0.000 0.239 183 L C 0.961 177.431 176.870 -0.667 0.000 1.376 183 L CA -0.186 54.355 54.840 -0.498 0.000 1.240 183 L CB -0.683 41.142 42.059 -0.392 0.000 1.487 183 L HN 0.662 nan 8.230 nan 0.000 0.419 184 T N -2.724 111.596 114.554 -0.390 0.000 3.792 184 T HA 0.059 4.414 4.350 0.007 0.000 0.233 184 T C 0.369 174.981 174.700 -0.147 0.000 0.860 184 T CA -0.204 61.757 62.100 -0.231 0.000 0.915 184 T CB -0.804 68.146 68.868 0.135 0.000 1.216 184 T HN 0.543 nan 8.240 nan 0.000 0.664 185 Y N -2.071 118.111 120.300 -0.196 0.000 2.888 185 Y HA 0.522 5.077 4.550 0.007 0.000 0.260 185 Y C -0.129 175.841 175.900 0.117 0.000 1.113 185 Y CA -1.760 56.335 58.100 -0.009 0.000 1.237 185 Y CB -0.265 38.255 38.460 0.100 0.000 1.307 185 Y HN 0.309 nan 8.280 nan 0.000 0.580 186 D N 0.223 120.542 120.400 -0.136 0.000 2.963 186 D HA 0.263 4.907 4.640 0.007 0.000 0.361 186 D C 0.029 176.300 176.300 -0.048 0.000 1.317 186 D CA -0.402 53.634 54.000 0.059 0.000 0.832 186 D CB -0.432 40.398 40.800 0.051 0.000 1.135 186 D HN 0.134 nan 8.370 nan 0.000 0.476 187 F N -0.177 119.906 119.950 0.222 0.000 2.473 187 F HA 0.154 4.686 4.527 0.007 0.000 0.294 187 F C 1.406 177.294 175.800 0.146 0.000 1.103 187 F CA 0.321 58.413 58.000 0.152 0.000 1.442 187 F CB -0.302 38.770 39.000 0.119 0.000 1.097 187 F HN 0.263 nan 8.300 nan 0.000 0.547 188 H N 0.285 119.512 119.070 0.261 0.000 2.668 188 H HA 0.312 4.872 4.556 0.007 0.000 0.303 188 H C 0.335 175.643 175.328 -0.033 0.000 1.074 188 H CA -0.285 55.813 56.048 0.083 0.000 1.406 188 H CB 0.872 30.732 29.762 0.163 0.000 1.442 188 H HN 0.184 nan 8.280 nan 0.000 0.482 189 G N 2.773 111.213 108.800 -0.600 0.000 2.334 189 G HA2 0.190 4.154 3.960 0.007 0.000 0.261 189 G HA3 0.190 4.154 3.960 0.007 0.000 0.261 189 G C 0.975 175.531 174.900 -0.573 0.000 1.257 189 G CA 0.099 44.773 45.100 -0.711 0.000 0.935 189 G HN 0.834 nan 8.290 nan 0.000 0.480 190 A N 3.711 126.456 122.820 -0.124 0.000 2.234 190 A HA -0.069 4.256 4.320 0.007 0.000 0.216 190 A C 1.880 179.503 177.584 0.064 0.000 1.167 190 A CA 1.375 53.425 52.037 0.021 0.000 0.698 190 A CB -0.523 18.531 19.000 0.090 0.000 0.779 190 A HN 0.953 nan 8.150 nan 0.000 0.475 191 W N -0.807 120.488 121.300 -0.008 0.000 2.409 191 W HA 0.144 4.808 4.660 0.007 0.000 0.299 191 W C 0.733 177.231 176.519 -0.035 0.000 1.203 191 W CA -0.028 57.306 57.345 -0.018 0.000 1.298 191 W CB -0.536 28.909 29.460 -0.025 0.000 1.127 191 W HN 0.046 nan 8.180 nan 0.000 0.528 192 R N 1.825 122.274 120.500 -0.084 0.000 2.596 192 R HA 0.128 4.472 4.340 0.007 0.000 0.267 192 R C 0.648 176.882 176.300 -0.110 0.000 1.026 192 R CA -0.502 55.562 56.100 -0.060 0.000 1.087 192 R CB 0.847 31.049 30.300 -0.164 0.000 1.132 192 R HN 0.205 nan 8.270 nan 0.000 0.531 193 Q N -0.736 119.025 119.800 -0.066 0.000 2.823 193 Q HA 0.218 4.563 4.340 0.007 0.000 0.370 193 Q C -0.801 175.100 176.000 -0.164 0.000 1.110 193 Q CA -0.316 55.436 55.803 -0.085 0.000 0.990 193 Q CB 0.157 28.875 28.738 -0.035 0.000 1.383 193 Q HN 0.476 nan 8.270 nan 0.000 0.430 194 T N -2.851 111.561 114.554 -0.235 0.000 2.906 194 T HA 0.526 4.880 4.350 0.007 0.000 0.295 194 T C -0.291 174.094 174.700 -0.526 0.000 1.075 194 T CA -0.853 61.067 62.100 -0.300 0.000 1.005 194 T CB 1.708 70.456 68.868 -0.201 0.000 1.136 194 T HN 0.089 nan 8.240 nan 0.000 0.498 195 V N 1.195 120.663 119.914 -0.743 0.000 2.686 195 V HA 0.722 4.846 4.120 0.007 0.000 0.295 195 V C 0.756 176.206 176.094 -1.073 0.000 1.055 195 V CA 0.823 62.367 62.300 -1.260 0.000 1.050 195 V CB 1.029 31.922 31.823 -1.550 0.000 0.984 195 V HN 1.345 nan 8.190 nan 0.000 0.482 196 G N 3.054 111.121 108.800 -1.221 0.000 2.579 196 G HA2 0.309 4.273 3.960 0.007 0.000 0.292 196 G HA3 0.309 4.273 3.960 0.007 0.000 0.292 196 G C -1.719 173.015 174.900 -0.277 0.000 1.484 196 G CA -0.665 43.876 45.100 -0.932 0.000 0.813 196 G HN 0.671 nan 8.290 nan 0.000 0.515 197 H N 0.092 119.150 119.070 -0.019 0.000 2.527 197 H HA 0.246 4.806 4.556 0.008 0.000 0.321 197 H C 1.408 176.887 175.328 0.252 0.000 1.087 197 H CA 0.264 56.476 56.048 0.272 0.000 1.337 197 H CB 1.343 31.269 29.762 0.273 0.000 1.440 197 H HN 0.832 nan 8.280 nan 0.000 0.490 198 H N 1.060 120.293 119.070 0.270 0.000 2.529 198 H HA 0.061 4.622 4.556 0.008 0.000 0.277 198 H C 0.381 176.003 175.328 0.490 0.000 0.999 198 H CA 0.617 56.887 56.048 0.370 0.000 1.256 198 H CB 0.467 30.384 29.762 0.258 0.000 1.402 198 H HN 0.290 nan 8.280 nan 0.000 0.566 199 S N 0.081 115.853 115.700 0.120 0.000 2.526 199 S HA 0.326 4.801 4.470 0.007 0.000 0.220 199 S C -2.936 171.683 174.600 0.033 0.000 1.159 199 S CA -1.338 56.932 58.200 0.117 0.000 1.196 199 S CB 0.659 63.765 63.200 -0.156 0.000 1.225 199 S HN 0.161 nan 8.310 nan 0.000 0.432 200 P HA 0.178 nan 4.420 nan 0.000 0.275 200 P C 0.718 177.883 177.300 -0.225 0.000 1.228 200 P CA -0.553 62.435 63.100 -0.187 0.000 0.786 200 P CB 1.305 32.905 31.700 -0.168 0.000 0.927 201 L N 2.566 123.594 121.223 -0.325 0.000 2.102 201 L HA 0.255 4.600 4.340 0.007 0.000 0.202 201 L C 0.471 176.881 176.870 -0.767 0.000 1.076 201 L CA 1.649 56.129 54.840 -0.601 0.000 0.761 201 L CB -0.608 41.004 42.059 -0.745 0.000 0.921 201 L HN 0.187 nan 8.230 nan 0.000 0.444 202 F N -0.623 119.212 119.950 -0.192 0.000 2.557 202 F HA 0.409 4.940 4.527 0.007 0.000 0.336 202 F C 1.685 177.393 175.800 -0.154 0.000 1.058 202 F CA -0.759 57.148 58.000 -0.155 0.000 0.988 202 F CB 0.809 39.746 39.000 -0.104 0.000 1.275 202 F HN -0.116 nan 8.300 nan 0.000 0.488 203 R N 1.343 121.918 120.500 0.125 0.000 2.080 203 R HA 0.187 4.531 4.340 0.007 0.000 0.236 203 R C 0.292 176.561 176.300 -0.051 0.000 1.137 203 R CA 0.925 57.016 56.100 -0.015 0.000 0.943 203 R CB -1.023 29.277 30.300 -0.001 0.000 0.846 203 R HN 0.946 nan 8.270 nan 0.000 0.431 204 G N 1.479 110.271 108.800 -0.013 0.000 3.391 204 G HA2 -0.155 3.809 3.960 0.007 0.000 0.683 204 G HA3 -0.155 3.809 3.960 0.007 0.000 0.683 204 G C -0.642 174.225 174.900 -0.055 0.000 1.071 204 G CA -0.177 44.900 45.100 -0.040 0.000 0.904 204 G HN 0.287 nan 8.290 nan 0.000 0.452 205 N N 0.295 118.970 118.700 -0.042 0.000 2.493 205 N HA -0.075 4.669 4.740 0.007 0.000 0.191 205 N C 1.850 177.333 175.510 -0.045 0.000 1.041 205 N CA 1.479 54.504 53.050 -0.043 0.000 0.904 205 N CB 0.101 38.568 38.487 -0.033 0.000 0.948 205 N HN 0.465 nan 8.380 nan 0.000 0.446 206 S N 0.203 115.874 115.700 -0.048 0.000 2.699 206 S HA 0.168 4.642 4.470 0.007 0.000 0.251 206 S C -0.703 173.851 174.600 -0.075 0.000 1.179 206 S CA -0.334 57.836 58.200 -0.050 0.000 1.200 206 S CB -0.224 62.958 63.200 -0.030 0.000 0.848 206 S HN 0.264 nan 8.310 nan 0.000 0.472 207 D N -0.840 119.509 120.400 -0.085 0.000 2.266 207 D HA 0.301 4.946 4.640 0.007 0.000 0.174 207 D C 0.340 176.570 176.300 -0.116 0.000 1.096 207 D CA -0.142 53.798 54.000 -0.101 0.000 0.853 207 D CB 0.147 40.873 40.800 -0.123 0.000 3.128 207 D HN 0.078 nan 8.370 nan 0.000 0.484 208 A N 2.188 124.942 122.820 -0.109 0.000 1.840 208 A HA 0.131 4.456 4.320 0.007 0.000 0.214 208 A C 1.380 178.857 177.584 -0.180 0.000 1.198 208 A CA 1.104 53.065 52.037 -0.126 0.000 0.608 208 A CB -0.299 18.641 19.000 -0.099 0.000 0.839 208 A HN 0.443 nan 8.150 nan 0.000 0.443 209 S N -0.557 115.043 115.700 -0.166 0.000 2.600 209 S HA 0.425 4.899 4.470 0.007 0.000 0.265 209 S C 0.683 175.128 174.600 -0.258 0.000 1.325 209 S CA 0.539 58.614 58.200 -0.208 0.000 1.002 209 S CB -0.263 62.860 63.200 -0.128 0.000 0.921 209 S HN 2.138 nan 8.310 nan 0.000 0.554 213 F N 0.805 120.391 119.950 -0.607 0.000 2.512 213 F HA 0.424 4.955 4.527 0.007 0.000 0.296 213 F C 0.800 176.324 175.800 -0.461 0.000 1.110 213 F CA 0.493 57.986 58.000 -0.844 0.000 1.446 213 F CB 0.070 38.660 39.000 -0.683 0.000 1.092 213 F HN -0.099 nan 8.300 nan 0.000 0.554 214 S N 1.539 117.075 115.700 -0.273 0.000 3.983 214 S HA 0.225 4.699 4.470 0.007 0.000 0.194 214 S C -0.272 173.662 174.600 -1.109 0.000 1.464 214 S CA -0.456 57.414 58.200 -0.549 0.000 1.021 214 S CB -1.420 61.702 63.200 -0.131 0.000 1.424 214 S HN 0.533 nan 8.310 nan 0.000 0.473 215 N N -1.352 116.582 118.700 -1.277 0.000 2.591 215 N HA 0.607 5.351 4.740 0.007 0.000 0.263 215 N C 0.455 175.612 175.510 -0.590 0.000 1.308 215 N CA -0.732 51.775 53.050 -0.905 0.000 0.837 215 N CB 0.545 38.803 38.487 -0.382 0.000 1.548 215 N HN -0.070 nan 8.380 nan 0.000 0.493 216 A N 0.382 123.055 122.820 -0.244 0.000 1.883 216 A HA -0.240 4.084 4.320 0.007 0.000 0.217 216 A C 1.670 179.195 177.584 -0.098 0.000 1.186 216 A CA 2.308 54.328 52.037 -0.029 0.000 0.624 216 A CB -1.240 17.685 19.000 -0.125 0.000 0.822 216 A HN 0.934 nan 8.150 nan 0.000 0.444 217 D N -2.125 118.104 120.400 -0.285 0.000 2.123 217 D HA -0.241 4.403 4.640 0.007 0.000 0.196 217 D C 1.735 178.097 176.300 0.103 0.000 0.992 217 D CA 1.730 55.667 54.000 -0.106 0.000 0.833 217 D CB -0.278 40.475 40.800 -0.079 0.000 0.954 217 D HN 0.535 nan 8.370 nan 0.000 0.455 218 Y N 0.603 120.908 120.300 0.008 0.000 2.145 218 Y HA -0.112 4.443 4.550 0.007 0.000 0.286 218 Y C 2.269 178.237 175.900 0.114 0.000 1.145 218 Y CA 1.952 60.095 58.100 0.071 0.000 1.148 218 Y CB -0.687 37.798 38.460 0.043 0.000 0.981 218 Y HN 0.061 nan 8.280 nan 0.000 0.507 219 A N -0.649 122.312 122.820 0.236 0.000 1.908 219 A HA -0.198 4.127 4.320 0.007 0.000 0.218 219 A C 2.332 180.000 177.584 0.140 0.000 1.181 219 A CA 2.183 54.364 52.037 0.240 0.000 0.627 219 A CB -1.378 17.832 19.000 0.351 0.000 0.818 219 A HN 0.357 nan 8.150 nan 0.000 0.445 220 V N -0.245 119.747 119.914 0.130 0.000 2.261 220 V HA -0.223 3.901 4.120 0.007 0.000 0.246 220 V C 2.813 178.943 176.094 0.059 0.000 1.047 220 V CA 2.356 64.729 62.300 0.122 0.000 1.015 220 V CB -0.877 31.079 31.823 0.221 0.000 0.642 220 V HN 0.576 nan 8.190 nan 0.000 0.446 221 S N -1.168 114.550 115.700 0.030 0.000 2.370 221 S HA -0.255 4.220 4.470 0.007 0.000 0.226 221 S C 1.889 176.449 174.600 -0.066 0.000 1.033 221 S CA 1.995 60.178 58.200 -0.029 0.000 1.011 221 S CB -0.497 62.662 63.200 -0.068 0.000 0.852 221 S HN 0.637 nan 8.310 nan 0.000 0.457 222 Y N 1.922 122.042 120.300 -0.300 0.000 2.145 222 Y HA -0.109 4.446 4.550 0.007 0.000 0.286 222 Y C 2.316 178.137 175.900 -0.131 0.000 1.145 222 Y CA 1.247 59.186 58.100 -0.267 0.000 1.148 222 Y CB -0.382 37.893 38.460 -0.309 0.000 0.981 222 Y HN 0.126 nan 8.280 nan 0.000 0.507 223 M N -0.488 119.080 119.600 -0.054 0.000 2.117 223 M HA -0.227 4.257 4.480 0.007 0.000 0.262 223 M C 2.280 178.504 176.300 -0.127 0.000 1.065 223 M CA 1.541 56.775 55.300 -0.109 0.000 1.114 223 M CB -1.353 31.228 32.600 -0.031 0.000 1.361 223 M HN 0.343 nan 8.290 nan 0.000 0.408 224 L N -1.119 120.054 121.223 -0.082 0.000 2.083 224 L HA -0.198 4.146 4.340 0.007 0.000 0.209 224 L C 2.778 179.586 176.870 -0.103 0.000 1.083 224 L CA 0.932 55.729 54.840 -0.072 0.000 0.752 224 L CB -0.657 41.377 42.059 -0.041 0.000 0.899 224 L HN 0.270 nan 8.230 nan 0.000 0.433 225 R N 0.204 120.618 120.500 -0.143 0.000 2.115 225 R HA -0.055 4.289 4.340 0.007 0.000 0.226 225 R C 1.990 178.166 176.300 -0.207 0.000 1.100 225 R CA 0.928 56.935 56.100 -0.155 0.000 0.980 225 R CB -0.182 30.027 30.300 -0.151 0.000 0.875 225 R HN 0.288 nan 8.270 nan 0.000 0.445 226 L N -0.482 120.558 121.223 -0.306 0.000 2.551 226 L HA 0.011 4.356 4.340 0.007 0.000 0.228 226 L C 1.222 177.991 176.870 -0.169 0.000 1.153 226 L CA 1.740 56.407 54.840 -0.288 0.000 0.851 226 L CB -0.642 41.188 42.059 -0.382 0.000 0.959 226 L HN 0.513 nan 8.230 nan 0.000 0.451 227 G N -1.180 107.540 108.800 -0.134 0.000 2.205 227 G HA2 -0.152 3.813 3.960 0.007 0.000 0.180 227 G HA3 -0.152 3.813 3.960 0.007 0.000 0.180 227 G C 0.463 175.317 174.900 -0.076 0.000 1.004 227 G CA -0.044 45.000 45.100 -0.093 0.000 0.670 227 G HN 0.526 nan 8.290 nan 0.000 0.496 228 A N 1.084 123.857 122.820 -0.079 0.000 2.409 228 A HA 0.697 5.021 4.320 0.007 0.000 0.267 228 A C -1.822 175.740 177.584 -0.037 0.000 1.127 228 A CA -0.904 51.100 52.037 -0.055 0.000 0.795 228 A CB 0.220 19.189 19.000 -0.053 0.000 1.061 228 A HN 0.128 nan 8.150 nan 0.000 0.502 229 P HA 0.243 nan 4.420 nan 0.000 0.271 229 P C 0.835 178.134 177.300 -0.001 0.000 1.216 229 P CA 0.301 63.391 63.100 -0.016 0.000 0.771 229 P CB 1.168 32.860 31.700 -0.013 0.000 0.864 230 A N 4.054 126.873 122.820 -0.002 0.000 1.940 230 A HA -0.230 4.094 4.320 0.007 0.000 0.219 230 A C 1.611 179.210 177.584 0.024 0.000 1.176 230 A CA 2.006 54.049 52.037 0.010 0.000 0.631 230 A CB -1.367 17.635 19.000 0.003 0.000 0.814 230 A HN 0.703 nan 8.150 nan 0.000 0.446 231 N N -0.717 117.993 118.700 0.015 0.000 2.571 231 N HA -0.060 4.684 4.740 0.007 0.000 0.189 231 N C 0.807 176.340 175.510 0.038 0.000 1.154 231 N CA 1.176 54.236 53.050 0.017 0.000 0.907 231 N CB -0.184 38.303 38.487 -0.000 0.000 0.977 231 N HN 0.568 nan 8.380 nan 0.000 0.449 232 K N -0.628 119.803 120.400 0.052 0.000 2.440 232 K HA 0.286 4.610 4.320 0.007 0.000 0.207 232 K C -0.159 176.511 176.600 0.115 0.000 1.112 232 K CA -0.235 56.107 56.287 0.092 0.000 1.036 232 K CB 0.849 33.393 32.500 0.073 0.000 0.935 232 K HN 0.124 nan 8.250 nan 0.000 0.564 233 L N 2.245 123.517 121.223 0.081 0.000 2.305 233 L HA 0.261 4.606 4.340 0.007 0.000 0.281 233 L C -0.599 176.330 176.870 0.099 0.000 1.085 233 L CA -0.552 54.340 54.840 0.087 0.000 0.813 233 L CB 1.413 43.508 42.059 0.060 0.000 1.157 233 L HN -0.215 nan 8.230 nan 0.000 0.436 234 V N 5.114 125.103 119.914 0.124 0.000 2.487 234 V HA 0.339 4.464 4.120 0.007 0.000 0.298 234 V C -0.028 176.150 176.094 0.138 0.000 1.028 234 V CA -0.495 61.874 62.300 0.115 0.000 0.860 234 V CB 1.977 33.862 31.823 0.103 0.000 0.991 234 V HN 0.734 nan 8.190 nan 0.000 0.427 235 M N 3.712 123.392 119.600 0.133 0.000 2.108 235 M HA 0.552 5.037 4.480 0.007 0.000 0.354 235 M C 0.676 177.089 176.300 0.189 0.000 1.229 235 M CA -0.198 55.193 55.300 0.151 0.000 1.081 235 M CB 0.770 33.461 32.600 0.151 0.000 1.606 235 M HN 0.840 nan 8.290 nan 0.000 0.467 236 G N 6.066 115.001 108.800 0.225 0.000 2.378 236 G HA2 0.470 4.434 3.960 0.007 0.000 0.255 236 G HA3 0.470 4.434 3.960 0.007 0.000 0.255 236 G C -0.729 174.407 174.900 0.393 0.000 1.270 236 G CA -0.461 44.863 45.100 0.374 0.000 0.876 236 G HN 0.789 nan 8.290 nan 0.000 0.521 237 I N 4.505 125.289 120.570 0.356 0.000 2.466 237 I HA 0.310 4.485 4.170 0.007 0.000 0.289 237 I C -2.141 174.041 176.117 0.107 0.000 1.026 237 I CA -2.290 59.131 61.300 0.202 0.000 1.078 237 I CB 3.297 41.364 38.000 0.112 0.000 1.249 237 I HN 0.343 nan 8.210 nan 0.000 0.429 238 P HA 0.167 nan 4.420 nan 0.000 0.282 238 P C -0.126 177.062 177.300 -0.187 0.000 1.249 238 P CA -0.251 62.646 63.100 -0.338 0.000 0.806 238 P CB 2.051 33.276 31.700 -0.792 0.000 0.984 239 T N 1.442 115.972 114.554 -0.041 0.000 3.085 239 T HA 0.318 4.672 4.350 0.007 0.000 0.264 239 T C 0.067 174.856 174.700 0.149 0.000 1.019 239 T CA -0.223 61.904 62.100 0.045 0.000 0.910 239 T CB -0.617 68.320 68.868 0.116 0.000 1.059 239 T HN 0.410 nan 8.240 nan 0.000 0.542 240 F N -0.830 119.169 119.950 0.081 0.000 2.639 240 F HA 0.906 5.437 4.527 0.007 0.000 0.339 240 F C 0.139 175.993 175.800 0.091 0.000 1.071 240 F CA -1.603 56.427 58.000 0.051 0.000 0.994 240 F CB 0.668 39.668 39.000 -0.000 0.000 1.341 240 F HN -0.116 nan 8.300 nan 0.000 0.498 241 G N 0.143 109.040 108.800 0.162 0.000 2.533 241 G HA2 0.647 4.611 3.960 0.007 0.000 0.304 241 G HA3 0.647 4.611 3.960 0.007 0.000 0.304 241 G C -1.666 173.191 174.900 -0.073 0.000 1.263 241 G CA -1.421 43.697 45.100 0.031 0.000 0.964 241 G HN 0.683 nan 8.290 nan 0.000 0.479 242 R N 0.418 120.741 120.500 -0.295 0.000 2.393 242 R HA 0.555 4.899 4.340 0.007 0.000 0.310 242 R C -0.262 175.805 176.300 -0.388 0.000 0.968 242 R CA -0.538 55.339 56.100 -0.371 0.000 0.867 242 R CB 1.831 31.840 30.300 -0.484 0.000 1.124 242 R HN 0.643 nan 8.270 nan 0.000 0.450 243 S N 2.111 117.526 115.700 -0.475 0.000 2.578 243 S HA 0.753 5.227 4.470 0.007 0.000 0.301 243 S C -0.619 173.633 174.600 -0.579 0.000 1.091 243 S CA -0.682 57.289 58.200 -0.381 0.000 1.032 243 S CB 1.114 64.164 63.200 -0.250 0.000 1.064 243 S HN 0.387 nan 8.310 nan 0.000 0.508 244 F N -0.409 119.642 119.950 0.169 0.000 2.599 244 F HA 0.513 5.044 4.527 0.006 0.000 0.311 244 F C 0.156 176.046 175.800 0.149 0.000 1.076 244 F CA -0.724 57.363 58.000 0.145 0.000 0.937 244 F CB 2.340 41.423 39.000 0.139 0.000 1.282 244 F HN 0.513 nan 8.300 nan 0.000 0.460 245 T N 3.702 118.439 114.554 0.305 0.000 2.743 245 T HA 0.514 4.869 4.350 0.007 0.000 0.292 245 T C -0.032 174.773 174.700 0.175 0.000 0.972 245 T CA -0.521 61.704 62.100 0.209 0.000 0.967 245 T CB 0.260 69.212 68.868 0.141 0.000 0.926 245 T HN 0.294 nan 8.240 nan 0.000 0.459 246 L N 2.207 123.532 121.223 0.169 0.000 2.461 246 L HA 0.303 4.647 4.340 0.007 0.000 0.272 246 L C 1.486 178.394 176.870 0.063 0.000 1.197 246 L CA -0.365 54.532 54.840 0.095 0.000 0.836 246 L CB 0.359 42.490 42.059 0.119 0.000 1.105 246 L HN 0.756 nan 8.230 nan 0.000 0.477 247 A N 1.434 124.268 122.820 0.022 0.000 2.220 247 A HA 0.202 4.527 4.320 0.007 0.000 0.211 247 A C 0.795 178.390 177.584 0.018 0.000 1.176 247 A CA 0.695 52.743 52.037 0.019 0.000 0.834 247 A CB 0.056 19.056 19.000 -0.000 0.000 0.868 247 A HN 0.740 nan 8.150 nan 0.000 0.488 248 S N -1.863 113.847 115.700 0.016 0.000 2.720 248 S HA 0.395 4.869 4.470 0.007 0.000 0.287 248 S C 0.627 175.249 174.600 0.037 0.000 1.168 248 S CA 0.394 58.606 58.200 0.020 0.000 0.832 248 S CB 0.863 64.065 63.200 0.003 0.000 1.166 248 S HN 0.560 nan 8.310 nan 0.000 0.493 249 S N -0.514 115.209 115.700 0.039 0.000 2.607 249 S HA 0.120 4.594 4.470 0.007 0.000 0.224 249 S C 0.516 175.152 174.600 0.059 0.000 0.969 249 S CA 0.072 58.306 58.200 0.055 0.000 0.927 249 S CB -0.634 62.594 63.200 0.048 0.000 0.772 249 S HN 0.725 nan 8.310 nan 0.000 0.533 250 K N 1.306 121.727 120.400 0.035 0.000 2.322 250 K HA 0.195 4.519 4.320 0.007 0.000 0.283 250 K C 0.685 177.309 176.600 0.041 0.000 1.042 250 K CA 0.209 56.511 56.287 0.026 0.000 0.958 250 K CB 0.639 33.132 32.500 -0.012 0.000 0.984 250 K HN 0.081 nan 8.250 nan 0.000 0.473 251 T N 2.083 116.688 114.554 0.084 0.000 2.975 251 T HA 0.013 4.367 4.350 0.007 0.000 0.257 251 T C -0.051 174.751 174.700 0.171 0.000 1.003 251 T CA -0.116 62.096 62.100 0.185 0.000 0.932 251 T CB 0.062 69.109 68.868 0.299 0.000 1.087 251 T HN 0.816 nan 8.240 nan 0.000 0.512 252 D N 1.342 121.783 120.400 0.069 0.000 2.414 252 D HA 0.166 4.810 4.640 0.007 0.000 0.251 252 D C 0.203 176.480 176.300 -0.038 0.000 1.252 252 D CA -0.405 53.633 54.000 0.063 0.000 0.999 252 D CB 0.530 41.362 40.800 0.053 0.000 1.093 252 D HN 0.029 nan 8.370 nan 0.000 0.515 253 V N -0.093 119.834 119.914 0.021 0.000 2.644 253 V HA 0.305 4.429 4.120 0.007 0.000 0.305 253 V C 1.776 177.791 176.094 -0.132 0.000 1.053 253 V CA 1.266 63.531 62.300 -0.058 0.000 1.186 253 V CB -0.263 31.570 31.823 0.016 0.000 0.895 253 V HN 1.067 nan 8.190 nan 0.000 0.490 254 G N 3.060 111.729 108.800 -0.219 0.000 2.258 254 G HA2 -0.098 3.866 3.960 0.007 0.000 0.233 254 G HA3 -0.098 3.866 3.960 0.007 0.000 0.233 254 G C 0.579 175.353 174.900 -0.211 0.000 1.006 254 G CA -0.014 44.973 45.100 -0.187 0.000 0.620 254 G HN 1.868 nan 8.290 nan 0.000 0.511 255 A N 2.684 125.359 122.820 -0.241 0.000 2.598 255 A HA 0.455 4.780 4.320 0.007 0.000 0.239 255 A C -0.738 176.694 177.584 -0.253 0.000 1.032 255 A CA 0.754 52.656 52.037 -0.226 0.000 0.760 255 A CB -0.155 18.691 19.000 -0.256 0.000 0.946 255 A HN 0.510 nan 8.150 nan 0.000 0.512 256 P HA 0.275 nan 4.420 nan 0.000 0.269 256 P C -0.727 176.482 177.300 -0.151 0.000 1.209 256 P CA 0.023 63.039 63.100 -0.140 0.000 0.776 256 P CB 0.744 32.397 31.700 -0.078 0.000 0.876 257 I N 1.730 122.217 120.570 -0.139 0.000 2.646 257 I HA 0.162 4.336 4.170 0.007 0.000 0.299 257 I C 1.430 177.538 176.117 -0.016 0.000 1.036 257 I CA -0.090 61.152 61.300 -0.097 0.000 1.074 257 I CB 1.753 39.646 38.000 -0.177 0.000 1.258 257 I HN 0.430 nan 8.210 nan 0.000 0.430 258 S N 2.485 118.206 115.700 0.035 0.000 2.506 258 S HA 0.646 5.120 4.470 0.007 0.000 0.219 258 S C 0.549 175.191 174.600 0.070 0.000 1.031 258 S CA 0.442 58.669 58.200 0.045 0.000 0.911 258 S CB 0.272 63.502 63.200 0.049 0.000 0.812 258 S HN 1.013 nan 8.310 nan 0.000 0.497 259 G N 1.147 110.014 108.800 0.111 0.000 2.317 259 G HA2 0.430 4.395 3.960 0.007 0.000 0.293 259 G HA3 0.430 4.395 3.960 0.007 0.000 0.293 259 G C -3.525 171.493 174.900 0.196 0.000 1.287 259 G CA -0.612 44.566 45.100 0.131 0.000 0.850 259 G HN 0.122 nan 8.290 nan 0.000 0.515 260 P HA 0.401 nan 4.420 nan 0.000 0.274 260 P C 0.707 178.034 177.300 0.045 0.000 1.246 260 P CA 0.347 63.483 63.100 0.060 0.000 0.795 260 P CB 0.870 32.559 31.700 -0.018 0.000 1.006 261 G N 1.167 109.953 108.800 -0.023 0.000 2.634 261 G HA2 0.360 4.325 3.960 0.007 0.000 0.255 261 G HA3 0.360 4.325 3.960 0.007 0.000 0.255 261 G C 0.490 175.387 174.900 -0.005 0.000 1.205 261 G CA -0.627 44.478 45.100 0.009 0.000 0.884 261 G HN 0.604 nan 8.290 nan 0.000 0.549 262 I N -0.850 119.733 120.570 0.021 0.000 2.779 262 I HA 0.350 4.524 4.170 0.007 0.000 0.285 262 I C -2.346 173.767 176.117 -0.008 0.000 1.134 262 I CA -2.114 59.196 61.300 0.017 0.000 1.398 262 I CB 0.201 38.225 38.000 0.040 0.000 1.404 262 I HN 0.110 nan 8.210 nan 0.000 0.587 263 P HA 0.148 nan 4.420 nan 0.000 0.267 263 P C 0.106 177.400 177.300 -0.009 0.000 1.201 263 P CA 0.077 63.167 63.100 -0.016 0.000 0.775 263 P CB 0.296 31.992 31.700 -0.006 0.000 0.854 264 G N 1.067 109.860 108.800 -0.012 0.000 2.476 264 G HA2 0.101 4.065 3.960 0.007 0.000 0.286 264 G HA3 0.101 4.065 3.960 0.007 0.000 0.286 264 G C 0.818 175.725 174.900 0.012 0.000 1.177 264 G CA -0.492 44.612 45.100 0.008 0.000 0.870 264 G HN 0.423 nan 8.290 nan 0.000 0.528 265 R N 0.461 120.951 120.500 -0.017 0.000 2.091 265 R HA -0.082 4.262 4.340 0.007 0.000 0.238 265 R C 1.698 177.843 176.300 -0.257 0.000 1.136 265 R CA 1.577 57.559 56.100 -0.197 0.000 0.959 265 R CB -0.170 29.894 30.300 -0.394 0.000 0.856 265 R HN 0.623 nan 8.270 nan 0.000 0.437 266 F N -1.985 118.035 119.950 0.116 0.000 2.437 266 F HA 0.054 4.586 4.527 0.009 0.000 0.288 266 F C 2.547 178.429 175.800 0.136 0.000 1.085 266 F CA 0.798 58.895 58.000 0.161 0.000 1.430 266 F CB -0.478 38.689 39.000 0.278 0.000 1.120 266 F HN -0.059 nan 8.300 nan 0.000 0.556 267 T N -0.362 114.347 114.554 0.259 0.000 3.043 267 T HA -0.026 4.328 4.350 0.007 0.000 0.263 267 T C 0.770 175.533 174.700 0.106 0.000 1.094 267 T CA 0.363 62.558 62.100 0.158 0.000 1.127 267 T CB -0.345 68.555 68.868 0.053 0.000 0.905 267 T HN 0.104 nan 8.240 nan 0.000 0.490 268 K N 1.928 122.370 120.400 0.071 0.000 3.177 268 K HA -0.192 4.132 4.320 0.007 0.000 0.266 268 K C -0.273 176.338 176.600 0.018 0.000 0.937 268 K CA 0.626 56.936 56.287 0.039 0.000 0.702 268 K CB -1.596 30.936 32.500 0.053 0.000 1.365 268 K HN 0.615 nan 8.250 nan 0.000 0.466 269 E N 1.285 121.482 120.200 -0.006 0.000 2.283 269 E HA 0.170 4.524 4.350 0.007 0.000 0.258 269 E C -0.981 175.585 176.600 -0.058 0.000 0.893 269 E CA -0.713 55.666 56.400 -0.035 0.000 0.798 269 E CB 1.099 30.770 29.700 -0.048 0.000 1.242 269 E HN 0.080 nan 8.360 nan 0.000 0.414 270 K N 1.538 121.907 120.400 -0.051 0.000 2.489 270 K HA 0.180 4.505 4.320 0.007 0.000 0.278 270 K C 0.918 177.461 176.600 -0.096 0.000 1.000 270 K CA 1.308 57.560 56.287 -0.058 0.000 1.012 270 K CB 0.542 33.021 32.500 -0.035 0.000 0.903 270 K HN 0.844 nan 8.250 nan 0.000 0.485 271 G N 1.708 110.430 108.800 -0.129 0.000 2.284 271 G HA2 -0.257 3.707 3.960 0.007 0.000 0.230 271 G HA3 -0.257 3.707 3.960 0.007 0.000 0.230 271 G C -0.068 174.694 174.900 -0.231 0.000 1.021 271 G CA 0.264 45.242 45.100 -0.203 0.000 0.619 271 G HN 0.651 nan 8.290 nan 0.000 0.510 272 I N -1.542 118.923 120.570 -0.174 0.000 2.969 272 I HA 0.897 5.071 4.170 0.007 0.000 0.307 272 I C -0.646 175.399 176.117 -0.120 0.000 1.149 272 I CA -1.735 59.479 61.300 -0.144 0.000 1.008 272 I CB 2.007 39.904 38.000 -0.172 0.000 1.232 272 I HN 0.080 nan 8.210 nan 0.000 0.435 273 L N 3.486 124.654 121.223 -0.091 0.000 2.445 273 L HA 0.858 5.202 4.340 0.007 0.000 0.262 273 L C 0.025 176.828 176.870 -0.112 0.000 0.974 273 L CA -1.082 53.677 54.840 -0.136 0.000 0.822 273 L CB 2.015 43.948 42.059 -0.211 0.000 1.339 273 L HN 0.993 nan 8.230 nan 0.000 0.409 274 A N 0.771 123.428 122.820 -0.271 0.000 2.332 274 A HA 0.151 4.475 4.320 0.007 0.000 0.258 274 A C 0.362 177.758 177.584 -0.312 0.000 1.087 274 A CA 0.115 51.933 52.037 -0.365 0.000 0.802 274 A CB 0.108 18.515 19.000 -0.989 0.000 1.042 274 A HN 0.762 nan 8.150 nan 0.000 0.489 275 Y N 1.235 121.395 120.300 -0.233 0.000 2.224 275 Y HA -0.300 4.255 4.550 0.008 0.000 0.289 275 Y C 1.989 177.794 175.900 -0.158 0.000 1.146 275 Y CA 2.689 60.716 58.100 -0.121 0.000 1.182 275 Y CB -0.666 37.802 38.460 0.013 0.000 0.983 275 Y HN 0.815 nan 8.280 nan 0.000 0.524 276 Y N -1.107 119.030 120.300 -0.271 0.000 2.352 276 Y HA -0.015 4.539 4.550 0.007 0.000 0.292 276 Y C 1.824 177.435 175.900 -0.481 0.000 1.136 276 Y CA 1.176 58.966 58.100 -0.517 0.000 1.227 276 Y CB -1.155 36.791 38.460 -0.858 0.000 0.991 276 Y HN 0.150 nan 8.280 nan 0.000 0.545 277 E N 0.712 120.597 120.200 -0.525 0.000 2.158 277 E HA -0.025 4.329 4.350 0.007 0.000 0.191 277 E C 2.032 178.544 176.600 -0.146 0.000 0.982 277 E CA 0.964 57.238 56.400 -0.209 0.000 0.823 277 E CB -0.115 29.454 29.700 -0.218 0.000 0.766 277 E HN 0.552 nan 8.360 nan 0.000 0.468 278 I N 0.619 121.018 120.570 -0.286 0.000 2.315 278 I HA -0.280 3.895 4.170 0.007 0.000 0.248 278 I C 2.173 178.118 176.117 -0.286 0.000 1.117 278 I CA 0.505 61.619 61.300 -0.310 0.000 1.404 278 I CB -0.165 37.581 38.000 -0.423 0.000 1.071 278 I HN 0.239 nan 8.210 nan 0.000 0.419 279 c N 0.473 118.841 118.600 -0.387 0.000 2.411 279 c HA -0.188 4.386 4.570 0.007 0.000 0.279 279 c C 2.491 176.512 174.090 -0.114 0.000 1.288 279 c CA 1.274 57.421 56.329 -0.303 0.000 1.764 279 c CB -1.003 41.344 42.510 -0.272 0.000 1.974 279 c HN 0.558 nan 8.230 nan 0.000 0.498 280 D N -0.404 120.033 120.400 0.060 0.000 2.137 280 D HA -0.105 4.539 4.640 0.007 0.000 0.202 280 D C 1.829 178.232 176.300 0.172 0.000 0.970 280 D CA 0.724 54.866 54.000 0.238 0.000 0.837 280 D CB -0.353 40.624 40.800 0.295 0.000 0.981 280 D HN 0.442 nan 8.370 nan 0.000 0.475 281 F N 0.474 120.388 119.950 -0.060 0.000 2.161 281 F HA -0.140 4.391 4.527 0.006 0.000 0.300 281 F C 1.771 177.489 175.800 -0.138 0.000 1.089 281 F CA 0.864 58.812 58.000 -0.087 0.000 1.282 281 F CB -0.148 38.768 39.000 -0.140 0.000 1.010 281 F HN -0.025 nan 8.300 nan 0.000 0.485 282 L N 0.370 121.528 121.223 -0.108 0.000 2.129 282 L HA -0.232 4.112 4.340 0.007 0.000 0.212 282 L C 0.926 177.602 176.870 -0.323 0.000 1.087 282 L CA 1.234 55.918 54.840 -0.260 0.000 0.757 282 L CB -1.587 40.284 42.059 -0.314 0.000 0.896 282 L HN 0.113 nan 8.230 nan 0.000 0.434 283 H N 0.289 119.277 119.070 -0.136 0.000 3.138 283 H HA 0.273 4.833 4.556 0.007 0.000 0.275 283 H C 1.461 176.685 175.328 -0.173 0.000 0.997 283 H CA 0.886 56.862 56.048 -0.121 0.000 1.460 283 H CB -0.108 29.608 29.762 -0.077 0.000 1.524 283 H HN 0.342 nan 8.280 nan 0.000 0.532 284 G N 2.120 110.882 108.800 -0.063 0.000 2.175 284 G HA2 -0.216 3.748 3.960 0.007 0.000 0.244 284 G HA3 -0.216 3.748 3.960 0.007 0.000 0.244 284 G C 0.465 175.255 174.900 -0.184 0.000 0.982 284 G CA 0.048 45.083 45.100 -0.107 0.000 0.641 284 G HN 0.902 nan 8.290 nan 0.000 0.527 285 A N -0.384 122.287 122.820 -0.248 0.000 2.256 285 A HA 0.847 5.171 4.320 0.007 0.000 0.318 285 A C 0.367 177.843 177.584 -0.180 0.000 1.103 285 A CA 0.571 52.445 52.037 -0.273 0.000 0.860 285 A CB 0.879 19.646 19.000 -0.390 0.000 1.182 285 A HN 0.709 nan 8.150 nan 0.000 0.501 286 T N 1.808 116.267 114.554 -0.158 0.000 2.756 286 T HA 0.513 4.867 4.350 0.007 0.000 0.290 286 T C 0.179 174.609 174.700 -0.451 0.000 0.985 286 T CA -0.100 61.859 62.100 -0.236 0.000 0.955 286 T CB 0.546 69.350 68.868 -0.106 0.000 0.930 286 T HN 0.857 nan 8.240 nan 0.000 0.451 287 T N 1.717 115.966 114.554 -0.508 0.000 2.875 287 T HA 0.585 4.939 4.350 0.007 0.000 0.284 287 T C -0.539 173.635 174.700 -0.876 0.000 0.995 287 T CA -0.828 60.953 62.100 -0.532 0.000 1.060 287 T CB 0.947 69.674 68.868 -0.236 0.000 0.967 287 T HN 0.590 nan 8.240 nan 0.000 0.476 288 H N 1.067 119.809 119.070 -0.546 0.000 2.941 288 H HA 0.689 5.249 4.556 0.007 0.000 0.344 288 H C -0.639 174.312 175.328 -0.627 0.000 1.235 288 H CA -0.984 54.649 56.048 -0.691 0.000 1.149 288 H CB 2.235 31.234 29.762 -1.273 0.000 1.885 288 H HN 0.664 nan 8.280 nan 0.000 0.558 289 R N 1.090 121.426 120.500 -0.274 0.000 2.508 289 R HA 0.234 4.578 4.340 0.007 0.000 0.283 289 R C -1.544 174.734 176.300 -0.037 0.000 1.120 289 R CA -0.622 55.375 56.100 -0.172 0.000 0.958 289 R CB 1.106 31.351 30.300 -0.093 0.000 1.215 289 R HN 0.238 nan 8.270 nan 0.000 0.427 290 F N 5.030 125.098 119.950 0.198 0.000 2.494 290 F HA 0.127 4.658 4.527 0.007 0.000 0.369 290 F C 1.963 177.806 175.800 0.072 0.000 1.098 290 F CA -0.157 57.935 58.000 0.153 0.000 1.154 290 F CB 0.775 39.847 39.000 0.120 0.000 1.103 290 F HN 0.552 nan 8.300 nan 0.000 0.549 291 R N 0.853 121.491 120.500 0.232 0.000 2.092 291 R HA -0.121 4.224 4.340 0.007 0.000 0.231 291 R C 0.955 177.332 176.300 0.127 0.000 1.119 291 R CA 1.713 57.895 56.100 0.136 0.000 0.970 291 R CB -0.258 30.100 30.300 0.095 0.000 0.864 291 R HN 0.381 nan 8.270 nan 0.000 0.440 292 D N 1.050 121.529 120.400 0.131 0.000 2.084 292 D HA -0.138 4.507 4.640 0.007 0.000 0.196 292 D C 2.017 178.394 176.300 0.129 0.000 0.985 292 D CA 1.480 55.531 54.000 0.084 0.000 0.826 292 D CB -0.211 40.613 40.800 0.040 0.000 0.978 292 D HN 0.435 nan 8.370 nan 0.000 0.456 293 Q N -0.189 119.681 119.800 0.116 0.000 2.378 293 Q HA 0.035 4.380 4.340 0.007 0.000 0.205 293 Q C -0.014 176.022 176.000 0.060 0.000 0.954 293 Q CA 0.211 56.052 55.803 0.063 0.000 0.901 293 Q CB 0.203 28.898 28.738 -0.072 0.000 0.981 293 Q HN 0.267 nan 8.270 nan 0.000 0.483 294 Q N -0.740 119.128 119.800 0.113 0.000 2.478 294 Q HA -0.138 4.207 4.340 0.007 0.000 0.286 294 Q C -1.078 174.895 176.000 -0.044 0.000 1.299 294 Q CA 0.556 56.395 55.803 0.059 0.000 0.826 294 Q CB -2.353 26.441 28.738 0.093 0.000 1.199 294 Q HN 0.293 nan 8.270 nan 0.000 0.451 295 V N -3.900 115.983 119.914 -0.051 0.000 2.971 295 V HA 0.873 4.998 4.120 0.007 0.000 0.309 295 V C -2.614 173.424 176.094 -0.093 0.000 1.130 295 V CA -2.157 60.020 62.300 -0.204 0.000 0.964 295 V CB 2.468 33.893 31.823 -0.664 0.000 1.029 295 V HN -0.039 nan 8.190 nan 0.000 0.427 296 P HA 0.646 nan 4.420 nan 0.000 0.284 296 P C -1.913 175.307 177.300 -0.133 0.000 1.287 296 P CA -0.381 62.554 63.100 -0.274 0.000 0.824 296 P CB 1.740 33.139 31.700 -0.501 0.000 1.180 297 Y N -2.820 117.340 120.300 -0.233 0.000 2.609 297 Y HA 0.817 5.371 4.550 0.006 0.000 0.336 297 Y C -1.934 173.929 175.900 -0.063 0.000 1.129 297 Y CA -1.477 56.493 58.100 -0.217 0.000 1.040 297 Y CB 0.617 38.695 38.460 -0.636 0.000 1.310 297 Y HN 0.664 nan 8.280 nan 0.000 0.460 298 A N 0.930 123.725 122.820 -0.042 0.000 2.556 298 A HA 0.939 5.263 4.320 0.007 0.000 0.294 298 A C -1.294 176.327 177.584 0.062 0.000 1.091 298 A CA -0.706 51.324 52.037 -0.012 0.000 0.704 298 A CB 1.720 20.785 19.000 0.108 0.000 1.300 298 A HN 0.927 nan 8.150 nan 0.000 0.406 299 T N 0.791 115.444 114.554 0.166 0.000 2.933 299 T HA 0.682 5.037 4.350 0.007 0.000 0.305 299 T C -0.908 173.887 174.700 0.158 0.000 1.092 299 T CA -0.712 61.556 62.100 0.280 0.000 1.008 299 T CB 1.722 70.815 68.868 0.376 0.000 1.102 299 T HN 0.734 nan 8.240 nan 0.000 0.469 300 K N 1.396 121.902 120.400 0.177 0.000 2.588 300 K HA 0.522 4.846 4.320 0.007 0.000 0.250 300 K C 0.691 177.344 176.600 0.089 0.000 0.972 300 K CA 0.107 56.375 56.287 -0.030 0.000 0.821 300 K CB 1.200 33.427 32.500 -0.454 0.000 1.249 300 K HN 0.937 nan 8.250 nan 0.000 0.442 301 G N 3.956 112.797 108.800 0.068 0.000 2.596 301 G HA2 -0.408 3.557 3.960 0.007 0.000 0.304 301 G HA3 -0.408 3.557 3.960 0.007 0.000 0.304 301 G C 0.105 175.090 174.900 0.142 0.000 1.189 301 G CA 0.744 45.898 45.100 0.090 0.000 0.986 301 G HN 0.877 nan 8.290 nan 0.000 0.548 302 N N 0.906 119.699 118.700 0.154 0.000 2.273 302 N HA 0.215 4.960 4.740 0.007 0.000 0.231 302 N C 0.086 175.737 175.510 0.236 0.000 1.134 302 N CA 0.280 53.435 53.050 0.175 0.000 0.856 302 N CB 0.601 39.165 38.487 0.129 0.000 1.068 302 N HN 0.561 nan 8.380 nan 0.000 0.510 303 Q N 0.388 120.363 119.800 0.293 0.000 2.307 303 Q HA 0.254 4.599 4.340 0.007 0.000 0.262 303 Q C -1.465 174.814 176.000 0.464 0.000 0.961 303 Q CA -0.241 55.773 55.803 0.353 0.000 0.882 303 Q CB 1.774 30.744 28.738 0.386 0.000 1.264 303 Q HN 0.433 nan 8.270 nan 0.000 0.446 304 W N 3.324 124.769 121.300 0.242 0.000 2.532 304 W HA 0.555 5.218 4.660 0.006 0.000 0.321 304 W C -1.271 175.372 176.519 0.207 0.000 1.037 304 W CA -0.545 56.971 57.345 0.285 0.000 1.220 304 W CB 1.194 30.827 29.460 0.288 0.000 1.361 304 W HN 0.273 nan 8.180 nan 0.000 0.468 305 V N 5.573 125.383 119.914 -0.173 0.000 2.531 305 V HA 0.722 4.846 4.120 0.007 0.000 0.301 305 V C -0.143 175.786 176.094 -0.275 0.000 1.034 305 V CA -1.034 61.132 62.300 -0.222 0.000 0.865 305 V CB 1.228 32.779 31.823 -0.455 0.000 0.995 305 V HN 0.664 nan 8.190 nan 0.000 0.424 306 A N 5.434 128.205 122.820 -0.082 0.000 2.260 306 A HA 0.907 5.231 4.320 0.007 0.000 0.314 306 A C -0.867 176.792 177.584 0.126 0.000 1.257 306 A CA -0.321 51.673 52.037 -0.071 0.000 0.871 306 A CB 0.477 19.440 19.000 -0.062 0.000 1.166 306 A HN 1.168 nan 8.150 nan 0.000 0.522 307 Y N -0.257 120.086 120.300 0.071 0.000 2.829 307 Y HA 0.764 5.319 4.550 0.008 0.000 0.322 307 Y C -1.194 174.850 175.900 0.240 0.000 1.357 307 Y CA -1.749 56.444 58.100 0.155 0.000 1.081 307 Y CB 0.869 39.383 38.460 0.090 0.000 1.339 307 Y HN 0.446 nan 8.280 nan 0.000 0.469 308 D N 1.054 121.519 120.400 0.108 0.000 2.646 308 D HA 0.299 4.943 4.640 0.007 0.000 0.245 308 D C -1.510 174.790 176.300 -0.001 0.000 1.099 308 D CA -0.242 53.718 54.000 -0.067 0.000 0.849 308 D CB 2.378 43.136 40.800 -0.069 0.000 1.448 308 D HN 0.711 nan 8.370 nan 0.000 0.489 309 D N -0.255 120.106 120.400 -0.065 0.000 2.621 309 D HA 0.107 4.751 4.640 0.007 0.000 0.255 309 D C 1.053 177.320 176.300 -0.054 0.000 1.122 309 D CA -0.468 53.554 54.000 0.037 0.000 1.096 309 D CB 0.774 41.693 40.800 0.199 0.000 1.282 309 D HN 0.108 nan 8.370 nan 0.000 0.619 310 Q N -0.649 119.145 119.800 -0.009 0.000 2.112 310 Q HA -0.261 4.083 4.340 0.007 0.000 0.206 310 Q C 1.599 177.593 176.000 -0.010 0.000 0.987 310 Q CA 2.149 57.945 55.803 -0.012 0.000 0.858 310 Q CB -0.135 28.625 28.738 0.036 0.000 0.905 310 Q HN 0.686 nan 8.270 nan 0.000 0.420 311 E N 0.805 121.004 120.200 -0.000 0.000 2.031 311 E HA -0.184 4.170 4.350 0.007 0.000 0.193 311 E C 2.047 178.632 176.600 -0.024 0.000 0.994 311 E CA 1.973 58.369 56.400 -0.006 0.000 0.800 311 E CB -0.132 29.566 29.700 -0.003 0.000 0.752 311 E HN 0.309 nan 8.360 nan 0.000 0.447 312 S N -0.472 115.197 115.700 -0.052 0.000 2.383 312 S HA -0.103 4.371 4.470 0.007 0.000 0.227 312 S C 2.170 176.733 174.600 -0.063 0.000 1.026 312 S CA 1.064 59.221 58.200 -0.071 0.000 0.981 312 S CB -0.509 62.619 63.200 -0.120 0.000 0.818 312 S HN 0.161 nan 8.310 nan 0.000 0.472 313 V N 2.199 122.077 119.914 -0.060 0.000 2.358 313 V HA -0.114 4.010 4.120 0.007 0.000 0.246 313 V C 2.670 178.749 176.094 -0.025 0.000 1.047 313 V CA 1.913 64.185 62.300 -0.048 0.000 1.035 313 V CB -0.579 31.206 31.823 -0.062 0.000 0.658 313 V HN 0.514 nan 8.190 nan 0.000 0.452 314 K N -0.178 120.211 120.400 -0.018 0.000 2.148 314 K HA -0.154 4.170 4.320 0.007 0.000 0.204 314 K C 2.086 178.687 176.600 0.003 0.000 1.050 314 K CA 1.219 57.502 56.287 -0.007 0.000 0.942 314 K CB -0.275 32.225 32.500 0.001 0.000 0.724 314 K HN 0.467 nan 8.250 nan 0.000 0.446 315 N N 1.345 120.047 118.700 0.002 0.000 2.142 315 N HA -0.149 4.596 4.740 0.007 0.000 0.186 315 N C 1.394 176.921 175.510 0.028 0.000 1.023 315 N CA 1.198 54.261 53.050 0.022 0.000 0.852 315 N CB 0.194 38.687 38.487 0.010 0.000 0.998 315 N HN 0.154 nan 8.380 nan 0.000 0.424 316 K N 0.511 120.905 120.400 -0.010 0.000 2.097 316 K HA -0.004 4.320 4.320 0.007 0.000 0.205 316 K C 2.097 178.735 176.600 0.064 0.000 1.050 316 K CA 1.022 57.307 56.287 -0.002 0.000 0.938 316 K CB -0.071 32.408 32.500 -0.035 0.000 0.718 316 K HN 0.152 nan 8.250 nan 0.000 0.442 317 A N 1.675 124.507 122.820 0.020 0.000 1.933 317 A HA -0.162 4.163 4.320 0.007 0.000 0.218 317 A C 2.018 179.581 177.584 -0.034 0.000 1.175 317 A CA 1.231 53.257 52.037 -0.017 0.000 0.628 317 A CB -0.309 18.666 19.000 -0.042 0.000 0.814 317 A HN 0.197 nan 8.150 nan 0.000 0.444 318 R N -2.274 118.231 120.500 0.008 0.000 2.090 318 R HA -0.092 4.252 4.340 0.007 0.000 0.228 318 R C 2.157 178.480 176.300 0.040 0.000 1.110 318 R CA 1.446 57.551 56.100 0.008 0.000 0.973 318 R CB -0.516 29.808 30.300 0.039 0.000 0.869 318 R HN 0.704 nan 8.270 nan 0.000 0.440 319 Y N 2.218 122.508 120.300 -0.018 0.000 2.128 319 Y HA -0.243 4.312 4.550 0.008 0.000 0.284 319 Y C 2.141 178.036 175.900 -0.009 0.000 1.154 319 Y CA 1.673 59.773 58.100 0.001 0.000 1.149 319 Y CB -0.360 38.072 38.460 -0.047 0.000 0.976 319 Y HN 0.035 nan 8.280 nan 0.000 0.505 320 L N 0.402 121.647 121.223 0.037 0.000 2.042 320 L HA -0.262 4.083 4.340 0.007 0.000 0.210 320 L C 2.094 178.896 176.870 -0.114 0.000 1.076 320 L CA 2.176 56.994 54.840 -0.037 0.000 0.749 320 L CB -0.517 41.565 42.059 0.039 0.000 0.893 320 L HN 0.236 nan 8.230 nan 0.000 0.432 321 K N 0.067 120.380 120.400 -0.145 0.000 2.097 321 K HA -0.104 4.220 4.320 0.007 0.000 0.205 321 K C 1.838 178.410 176.600 -0.047 0.000 1.050 321 K CA 1.484 57.695 56.287 -0.127 0.000 0.938 321 K CB -0.235 32.138 32.500 -0.212 0.000 0.718 321 K HN 0.395 nan 8.250 nan 0.000 0.442 322 N N 0.642 119.281 118.700 -0.103 0.000 2.381 322 N HA -0.097 4.647 4.740 0.007 0.000 0.182 322 N C 1.228 176.654 175.510 -0.139 0.000 1.025 322 N CA 0.816 53.807 53.050 -0.099 0.000 0.888 322 N CB 0.119 38.548 38.487 -0.096 0.000 0.965 322 N HN 0.095 nan 8.380 nan 0.000 0.438 323 R N 0.818 121.187 120.500 -0.220 0.000 2.334 323 R HA 0.158 4.502 4.340 0.007 0.000 0.216 323 R C -0.039 176.219 176.300 -0.069 0.000 0.905 323 R CA -0.046 55.938 56.100 -0.193 0.000 1.064 323 R CB 0.030 30.136 30.300 -0.324 0.000 1.046 323 R HN 0.313 nan 8.270 nan 0.000 0.508 324 Q N 0.865 120.659 119.800 -0.009 0.000 2.468 324 Q HA -0.180 4.164 4.340 0.007 0.000 0.289 324 Q C -0.476 175.572 176.000 0.081 0.000 1.299 324 Q CA 0.555 56.399 55.803 0.069 0.000 0.838 324 Q CB -1.847 26.909 28.738 0.030 0.000 1.195 324 Q HN 0.324 nan 8.270 nan 0.000 0.456 325 L N -1.161 120.119 121.223 0.095 0.000 2.468 325 L HA 0.325 4.669 4.340 0.007 0.000 0.254 325 L C 1.715 178.683 176.870 0.164 0.000 1.171 325 L CA 0.435 55.332 54.840 0.094 0.000 0.809 325 L CB 0.208 42.311 42.059 0.074 0.000 1.155 325 L HN 0.299 nan 8.230 nan 0.000 0.473 326 A N 0.631 123.517 122.820 0.111 0.000 1.969 326 A HA 0.288 4.612 4.320 0.007 0.000 0.218 326 A C 0.954 178.640 177.584 0.171 0.000 1.169 326 A CA 1.503 53.595 52.037 0.093 0.000 0.635 326 A CB -0.378 18.640 19.000 0.030 0.000 0.810 326 A HN 0.988 nan 8.150 nan 0.000 0.445 327 G N -3.047 105.842 108.800 0.148 0.000 2.367 327 G HA2 0.575 4.539 3.960 0.007 0.000 0.272 327 G HA3 0.575 4.539 3.960 0.007 0.000 0.272 327 G C -0.955 173.978 174.900 0.056 0.000 1.271 327 G CA -0.081 45.093 45.100 0.122 0.000 0.893 327 G HN 1.224 nan 8.290 nan 0.000 0.485 328 A N -0.411 122.432 122.820 0.038 0.000 2.380 328 A HA 0.863 5.187 4.320 0.007 0.000 0.315 328 A C -0.292 177.343 177.584 0.085 0.000 1.101 328 A CA -0.498 51.578 52.037 0.066 0.000 0.771 328 A CB 1.875 20.906 19.000 0.052 0.000 1.287 328 A HN 1.451 nan 8.150 nan 0.000 0.436 329 M N 2.446 122.145 119.600 0.166 0.000 2.393 329 M HA 0.615 5.099 4.480 0.007 0.000 0.316 329 M C -2.090 174.396 176.300 0.309 0.000 1.087 329 M CA -0.549 54.903 55.300 0.252 0.000 0.937 329 M CB 1.470 34.289 32.600 0.365 0.000 1.668 329 M HN 0.391 nan 8.290 nan 0.000 0.438 330 V N 5.481 125.585 119.914 0.316 0.000 2.448 330 V HA 0.478 4.603 4.120 0.007 0.000 0.295 330 V C -1.245 175.084 176.094 0.392 0.000 1.025 330 V CA -0.580 61.893 62.300 0.289 0.000 0.859 330 V CB 2.015 33.933 31.823 0.158 0.000 0.988 330 V HN 0.864 nan 8.190 nan 0.000 0.431 331 W N 6.270 127.681 121.300 0.184 0.000 2.393 331 W HA 0.799 5.463 4.660 0.007 0.000 0.315 331 W C -0.667 175.934 176.519 0.136 0.000 1.009 331 W CA -0.546 56.889 57.345 0.150 0.000 1.313 331 W CB 1.628 31.141 29.460 0.087 0.000 1.269 331 W HN 0.691 nan 8.180 nan 0.000 0.420 332 A N 5.101 127.830 122.820 -0.151 0.000 2.587 332 A HA 0.451 4.775 4.320 0.007 0.000 0.293 332 A C 0.270 177.774 177.584 -0.134 0.000 1.087 332 A CA -0.656 51.131 52.037 -0.417 0.000 0.692 332 A CB 1.362 19.650 19.000 -1.187 0.000 1.291 332 A HN 0.599 nan 8.150 nan 0.000 0.407 333 L N -0.019 121.164 121.223 -0.067 0.000 2.081 333 L HA -0.231 4.113 4.340 0.007 0.000 0.212 333 L C 1.925 178.911 176.870 0.194 0.000 1.080 333 L CA 2.459 57.389 54.840 0.150 0.000 0.754 333 L CB -0.535 41.597 42.059 0.122 0.000 0.893 333 L HN 1.011 nan 8.230 nan 0.000 0.433 334 D N -0.824 119.529 120.400 -0.078 0.000 2.378 334 D HA -0.116 4.529 4.640 0.007 0.000 0.227 334 D C 1.772 178.137 176.300 0.108 0.000 1.012 334 D CA 0.609 54.494 54.000 -0.191 0.000 0.905 334 D CB -0.068 40.465 40.800 -0.445 0.000 0.895 334 D HN 0.340 nan 8.370 nan 0.000 0.532 335 L N -0.685 120.611 121.223 0.121 0.000 2.638 335 L HA 0.219 4.563 4.340 0.007 0.000 0.232 335 L C 0.831 177.867 176.870 0.277 0.000 1.099 335 L CA -0.299 54.638 54.840 0.161 0.000 0.883 335 L CB 0.137 42.240 42.059 0.074 0.000 1.136 335 L HN 0.040 nan 8.230 nan 0.000 0.492 336 D N 0.333 120.945 120.400 0.352 0.000 2.383 336 D HA -0.021 4.623 4.640 0.007 0.000 0.248 336 D C -0.283 176.252 176.300 0.391 0.000 1.170 336 D CA -0.222 54.004 54.000 0.377 0.000 0.977 336 D CB 1.081 42.120 40.800 0.399 0.000 1.120 336 D HN -0.157 nan 8.370 nan 0.000 0.481 337 D N 0.930 121.500 120.400 0.284 0.000 2.545 337 D HA -0.009 4.636 4.640 0.007 0.000 0.227 337 D C 1.026 177.160 176.300 -0.276 0.000 1.150 337 D CA -0.280 53.740 54.000 0.033 0.000 1.046 337 D CB -0.955 39.915 40.800 0.116 0.000 1.098 337 D HN 0.334 nan 8.370 nan 0.000 0.502 338 F N 1.001 120.680 119.950 -0.451 0.000 2.293 338 F HA 0.031 4.563 4.527 0.007 0.000 0.300 338 F C 1.767 177.209 175.800 -0.596 0.000 1.086 338 F CA 0.552 57.962 58.000 -0.984 0.000 1.375 338 F CB -0.362 38.229 39.000 -0.682 0.000 1.045 338 F HN 0.065 nan 8.300 nan 0.000 0.516 339 R N 0.543 120.549 120.500 -0.824 0.000 2.161 339 R HA 0.210 4.554 4.340 0.007 0.000 0.213 339 R C 1.664 177.804 176.300 -0.268 0.000 1.055 339 R CA 0.665 56.491 56.100 -0.457 0.000 0.996 339 R CB -0.491 29.499 30.300 -0.516 0.000 0.901 339 R HN 0.548 nan 8.270 nan 0.000 0.456 340 G N 1.036 109.692 108.800 -0.240 0.000 2.147 340 G HA2 -0.278 3.687 3.960 0.007 0.000 0.244 340 G HA3 -0.278 3.687 3.960 0.007 0.000 0.244 340 G C 0.657 175.504 174.900 -0.089 0.000 1.005 340 G CA 0.794 45.830 45.100 -0.107 0.000 0.713 340 G HN 0.473 nan 8.290 nan 0.000 0.515 341 T N -3.702 110.770 114.554 -0.136 0.000 3.044 341 T HA 0.508 4.862 4.350 0.007 0.000 0.260 341 T C 1.549 176.060 174.700 -0.314 0.000 1.019 341 T CA 0.718 62.671 62.100 -0.244 0.000 0.921 341 T CB -0.039 68.595 68.868 -0.390 0.000 1.053 341 T HN 0.164 nan 8.240 nan 0.000 0.533 342 F N 0.756 120.616 119.950 -0.151 0.000 2.500 342 F HA 0.355 4.886 4.527 0.007 0.000 0.285 342 F C 1.748 177.520 175.800 -0.047 0.000 1.088 342 F CA -0.683 57.263 58.000 -0.090 0.000 1.432 342 F CB 0.091 39.036 39.000 -0.091 0.000 1.131 342 F HN 0.189 nan 8.300 nan 0.000 0.582 343 c N 1.239 119.924 118.600 0.142 0.000 2.294 343 c HA 0.615 5.189 4.570 0.007 0.000 0.348 343 c C 1.672 175.806 174.090 0.073 0.000 1.355 343 c CA -0.107 56.265 56.329 0.071 0.000 1.774 343 c CB -1.706 40.845 42.510 0.068 0.000 2.259 343 c HN 0.853 nan 8.230 nan 0.000 0.570 344 G N 1.790 110.627 108.800 0.062 0.000 2.846 344 G HA2 -0.326 3.639 3.960 0.007 0.000 0.317 344 G HA3 -0.326 3.639 3.960 0.007 0.000 0.317 344 G C 0.253 175.175 174.900 0.037 0.000 1.210 344 G CA 0.377 45.506 45.100 0.049 0.000 0.972 344 G HN 0.831 nan 8.290 nan 0.000 0.567 345 Q N 1.460 121.291 119.800 0.051 0.000 3.130 345 Q HA 0.016 4.361 4.340 0.007 0.000 0.382 345 Q C -0.430 175.591 176.000 0.036 0.000 1.060 345 Q CA 1.012 56.843 55.803 0.047 0.000 1.211 345 Q CB -0.376 28.402 28.738 0.066 0.000 1.041 345 Q HN 0.564 nan 8.270 nan 0.000 0.440 346 N N 3.435 122.148 118.700 0.021 0.000 2.950 346 N HA 0.186 4.930 4.740 0.007 0.000 0.313 346 N C -1.032 174.493 175.510 0.025 0.000 1.213 346 N CA 0.333 53.388 53.050 0.009 0.000 1.184 346 N CB 0.098 38.586 38.487 0.002 0.000 1.454 346 N HN 0.520 nan 8.380 nan 0.000 0.532 347 L N -0.066 121.179 121.223 0.037 0.000 2.470 347 L HA 0.392 4.736 4.340 0.007 0.000 0.268 347 L C -0.343 176.564 176.870 0.062 0.000 0.964 347 L CA -0.558 54.319 54.840 0.062 0.000 0.839 347 L CB 2.017 44.124 42.059 0.080 0.000 1.276 347 L HN 0.091 nan 8.230 nan 0.000 0.403 348 T N 3.303 117.905 114.554 0.081 0.000 2.889 348 T HA 0.386 4.740 4.350 0.007 0.000 0.291 348 T C -0.116 174.703 174.700 0.197 0.000 0.995 348 T CA 0.272 62.395 62.100 0.039 0.000 1.092 348 T CB 0.035 68.956 68.868 0.088 0.000 0.954 348 T HN 0.427 nan 8.240 nan 0.000 0.506 349 F N 4.041 124.070 119.950 0.132 0.000 2.797 349 F HA -0.136 4.395 4.527 0.008 0.000 0.273 349 F C -1.301 174.564 175.800 0.108 0.000 1.020 349 F CA 0.133 58.214 58.000 0.135 0.000 0.961 349 F CB -1.350 37.719 39.000 0.115 0.000 1.020 349 F HN 0.552 nan 8.300 nan 0.000 0.840 350 P HA -0.200 nan 4.420 nan 0.000 0.215 350 P C 1.831 179.196 177.300 0.109 0.000 1.153 350 P CA 1.309 64.516 63.100 0.178 0.000 0.853 350 P CB 0.355 32.186 31.700 0.218 0.000 0.788 351 L N -0.084 121.170 121.223 0.051 0.000 2.005 351 L HA -0.063 4.281 4.340 0.007 0.000 0.207 351 L C 2.654 179.540 176.870 0.027 0.000 1.072 351 L CA 2.176 56.978 54.840 -0.062 0.000 0.744 351 L CB -1.979 39.949 42.059 -0.219 0.000 0.895 351 L HN -0.028 nan 8.230 nan 0.000 0.433 352 T N -1.384 113.232 114.554 0.104 0.000 2.788 352 T HA -0.142 4.212 4.350 0.007 0.000 0.268 352 T C 2.052 176.792 174.700 0.066 0.000 1.044 352 T CA 1.507 63.657 62.100 0.083 0.000 1.139 352 T CB -0.205 68.713 68.868 0.083 0.000 0.867 352 T HN 0.256 nan 8.240 nan 0.000 0.454 353 S N 1.387 117.151 115.700 0.107 0.000 2.383 353 S HA 0.014 4.488 4.470 0.007 0.000 0.227 353 S C 2.606 177.241 174.600 0.057 0.000 1.026 353 S CA 0.844 59.097 58.200 0.088 0.000 0.981 353 S CB -0.514 62.761 63.200 0.126 0.000 0.818 353 S HN 0.601 nan 8.310 nan 0.000 0.472 354 A N 1.204 124.054 122.820 0.049 0.000 1.902 354 A HA -0.058 4.266 4.320 0.007 0.000 0.217 354 A C 2.325 179.917 177.584 0.014 0.000 1.181 354 A CA 1.521 53.575 52.037 0.028 0.000 0.623 354 A CB -0.878 18.131 19.000 0.015 0.000 0.818 354 A HN 0.347 nan 8.150 nan 0.000 0.443 355 V N 0.238 120.159 119.914 0.012 0.000 2.307 355 V HA -0.262 3.863 4.120 0.007 0.000 0.245 355 V C 2.536 178.629 176.094 -0.003 0.000 1.045 355 V CA 2.339 64.639 62.300 0.001 0.000 1.024 355 V CB -0.652 31.177 31.823 0.010 0.000 0.651 355 V HN 0.693 nan 8.190 nan 0.000 0.449 356 K N -0.097 120.311 120.400 0.013 0.000 2.063 356 K HA -0.249 4.076 4.320 0.007 0.000 0.208 356 K C 1.863 178.473 176.600 0.017 0.000 1.048 356 K CA 1.978 58.275 56.287 0.018 0.000 0.928 356 K CB -0.262 32.255 32.500 0.028 0.000 0.713 356 K HN 0.446 nan 8.250 nan 0.000 0.442 357 D N 0.329 120.740 120.400 0.019 0.000 2.104 357 D HA -0.154 4.490 4.640 0.007 0.000 0.194 357 D C 1.979 178.282 176.300 0.005 0.000 0.994 357 D CA 1.185 55.196 54.000 0.018 0.000 0.830 357 D CB -0.243 40.570 40.800 0.021 0.000 0.959 357 D HN 0.054 nan 8.370 nan 0.000 0.452 358 V N 0.843 120.750 119.914 -0.011 0.000 2.343 358 V HA -0.206 3.918 4.120 0.007 0.000 0.247 358 V C 2.425 178.479 176.094 -0.067 0.000 1.051 358 V CA 0.996 63.276 62.300 -0.033 0.000 1.036 358 V CB -0.310 31.488 31.823 -0.042 0.000 0.654 358 V HN 0.129 nan 8.190 nan 0.000 0.451 359 L N 0.404 121.575 121.223 -0.087 0.000 2.191 359 L HA -0.034 4.310 4.340 0.007 0.000 0.212 359 L C 2.426 179.312 176.870 0.026 0.000 1.103 359 L CA 2.028 56.785 54.840 -0.139 0.000 0.769 359 L CB -1.204 40.798 42.059 -0.096 0.000 0.908 359 L HN 0.314 nan 8.230 nan 0.000 0.438 360 A N -1.184 121.660 122.820 0.040 0.000 2.167 360 A HA -0.082 4.242 4.320 0.007 0.000 0.214 360 A C 2.325 179.947 177.584 0.063 0.000 1.151 360 A CA 0.517 52.595 52.037 0.069 0.000 0.735 360 A CB -0.402 18.627 19.000 0.048 0.000 0.802 360 A HN 0.343 nan 8.150 nan 0.000 0.467 361 R N -1.654 118.873 120.500 0.044 0.000 2.189 361 R HA 0.275 4.619 4.340 0.007 0.000 0.218 361 R C 0.238 176.577 176.300 0.065 0.000 1.074 361 R CA 0.710 56.834 56.100 0.041 0.000 0.991 361 R CB -0.228 30.084 30.300 0.021 0.000 0.883 361 R HN 0.341 nan 8.270 nan 0.000 0.457 362 V N 0.000 119.983 119.914 0.115 0.000 2.409 362 V HA 0.000 4.124 4.120 0.007 0.000 0.244 362 V CA 0.000 62.402 62.300 0.170 0.000 1.235 362 V CB 0.000 31.880 31.823 0.094 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556