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 3epc_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVMNTPGS NQYLTADNFQ SPCALPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPFDLSAT KKNTMEMYRV RLSDKPHTDD PILCLSLSPA SDPRLSHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAD PPKKRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI DDSFTEGGYI SVFYQTRIVV DATA SEQUENCE PLSTPREMDI LGFVSACNDF SVRLLRDTTH IEQKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 3.250 124.470 121.223 -0.006 0.000 2.615 2 L HA 0.422 4.762 4.340 0.000 0.000 0.271 2 L C -1.657 175.209 176.870 -0.007 0.000 1.183 2 L CA -1.003 53.834 54.840 -0.006 0.000 0.933 2 L CB -0.065 41.990 42.059 -0.007 0.000 1.199 2 L HN 0.288 nan 8.230 nan 0.000 0.487 3 P HA 0.121 nan 4.420 nan 0.000 0.260 3 P C -1.092 176.205 177.300 -0.006 0.000 1.207 3 P CA 0.032 63.129 63.100 -0.005 0.000 0.780 3 P CB 0.282 31.980 31.700 -0.004 0.000 0.789 4 V N 0.982 120.892 119.914 -0.007 0.000 2.864 4 V HA 0.693 4.813 4.120 0.000 0.000 0.314 4 V C -0.555 175.534 176.094 -0.008 0.000 1.073 4 V CA -1.037 61.258 62.300 -0.008 0.000 0.956 4 V CB 2.573 34.389 31.823 -0.012 0.000 1.023 4 V HN 0.419 nan 8.190 nan 0.000 0.435 5 M N 4.183 123.778 119.600 -0.007 0.000 2.053 5 M HA 0.468 4.948 4.480 0.000 0.000 0.297 5 M C -0.743 175.553 176.300 -0.007 0.000 0.921 5 M CA -0.396 54.900 55.300 -0.006 0.000 0.918 5 M CB 1.054 33.652 32.600 -0.003 0.000 1.499 5 M HN 0.906 nan 8.290 nan 0.000 0.422 6 N N 3.525 122.220 118.700 -0.008 0.000 2.411 6 N HA 0.045 4.785 4.740 0.000 0.000 0.261 6 N C -0.074 175.434 175.510 -0.003 0.000 1.248 6 N CA 0.591 53.636 53.050 -0.009 0.000 0.885 6 N CB 0.750 39.231 38.487 -0.010 0.000 1.062 6 N HN 0.621 nan 8.380 nan 0.000 0.471 7 T N -1.070 113.483 114.554 -0.002 0.000 2.943 7 T HA 0.421 4.771 4.350 0.000 0.000 0.284 7 T C -2.598 172.107 174.700 0.008 0.000 1.015 7 T CA -1.988 60.115 62.100 0.004 0.000 1.042 7 T CB 1.370 70.242 68.868 0.008 0.000 1.055 7 T HN 0.195 nan 8.240 nan 0.000 0.500 8 P HA 0.212 nan 4.420 nan 0.000 0.263 8 P C 1.144 178.457 177.300 0.022 0.000 1.168 8 P CA 1.291 64.399 63.100 0.014 0.000 0.759 8 P CB -0.169 31.539 31.700 0.014 0.000 0.782 9 G N 1.270 110.085 108.800 0.025 0.000 2.232 9 G HA2 -0.240 3.720 3.960 0.000 0.000 0.226 9 G HA3 -0.240 3.720 3.960 0.000 0.000 0.226 9 G C 0.435 175.357 174.900 0.038 0.000 0.996 9 G CA 0.079 45.203 45.100 0.040 0.000 0.626 9 G HN 0.677 nan 8.290 nan 0.000 0.509 10 S N 1.414 117.125 115.700 0.019 0.000 2.563 10 S HA 0.325 4.795 4.470 0.000 0.000 0.294 10 S C 1.327 175.932 174.600 0.009 0.000 1.279 10 S CA 0.748 58.950 58.200 0.002 0.000 1.069 10 S CB 0.332 63.529 63.200 -0.006 0.000 0.828 10 S HN 0.640 nan 8.310 nan 0.000 0.497 11 N N 0.033 118.731 118.700 -0.002 0.000 2.900 11 N HA -0.197 4.543 4.740 0.000 0.000 0.240 11 N C 0.201 175.740 175.510 0.049 0.000 0.953 11 N CA 1.455 54.511 53.050 0.010 0.000 0.950 11 N CB -0.905 37.587 38.487 0.007 0.000 1.102 11 N HN 0.940 nan 8.380 nan 0.000 0.593 12 Q N 0.031 119.872 119.800 0.068 0.000 2.306 12 Q HA 0.188 4.528 4.340 0.000 0.000 0.241 12 Q C -0.534 175.591 176.000 0.209 0.000 0.948 12 Q CA -0.388 55.481 55.803 0.109 0.000 0.886 12 Q CB 0.730 29.518 28.738 0.084 0.000 1.227 12 Q HN 0.437 nan 8.270 nan 0.000 0.457 13 Y N 3.703 124.028 120.300 0.042 0.000 2.721 13 Y HA 0.303 4.853 4.550 0.000 0.000 0.328 13 Y C -1.172 174.757 175.900 0.047 0.000 1.003 13 Y CA -1.506 56.625 58.100 0.053 0.000 1.275 13 Y CB 0.805 39.287 38.460 0.036 0.000 1.097 13 Y HN 0.693 nan 8.280 nan 0.000 0.514 14 L N 6.798 128.056 121.223 0.058 0.000 2.404 14 L HA 0.141 4.481 4.340 0.000 0.000 0.277 14 L C 1.524 178.241 176.870 -0.256 0.000 1.184 14 L CA 0.730 55.483 54.840 -0.144 0.000 1.013 14 L CB 0.054 42.109 42.059 -0.006 0.000 1.318 14 L HN 0.831 nan 8.230 nan 0.000 0.435 15 T N 2.733 116.923 114.554 -0.607 0.000 2.814 15 T HA -0.325 4.025 4.350 0.000 0.000 0.264 15 T C 1.383 176.020 174.700 -0.105 0.000 1.050 15 T CA 2.263 64.132 62.100 -0.385 0.000 1.147 15 T CB 0.074 68.759 68.868 -0.305 0.000 0.833 15 T HN 0.776 nan 8.240 nan 0.000 0.498 16 A N 0.922 123.674 122.820 -0.113 0.000 2.308 16 A HA 0.255 4.575 4.320 0.000 0.000 0.217 16 A C 0.660 178.188 177.584 -0.094 0.000 1.216 16 A CA 0.418 52.407 52.037 -0.080 0.000 0.864 16 A CB -0.182 18.768 19.000 -0.084 0.000 0.902 16 A HN 0.782 nan 8.150 nan 0.000 0.499 17 D N -0.237 120.111 120.400 -0.087 0.000 2.364 17 D HA -0.008 4.632 4.640 0.000 0.000 0.236 17 D C -0.241 175.877 176.300 -0.303 0.000 1.221 17 D CA 0.091 53.959 54.000 -0.220 0.000 0.891 17 D CB 0.290 41.000 40.800 -0.150 0.000 1.190 17 D HN 0.034 nan 8.370 nan 0.000 0.449 18 N N 0.108 118.444 118.700 -0.606 0.000 2.703 18 N HA 0.197 4.937 4.740 0.000 0.000 0.283 18 N C -1.865 173.387 175.510 -0.430 0.000 1.851 18 N CA -0.537 52.259 53.050 -0.425 0.000 0.826 18 N CB -0.341 37.987 38.487 -0.266 0.000 1.239 18 N HN 0.213 nan 8.380 nan 0.000 0.495 19 F N -0.078 119.886 119.950 0.023 0.000 2.509 19 F HA 0.521 5.048 4.527 0.000 0.000 0.334 19 F C 1.244 177.047 175.800 0.004 0.000 1.060 19 F CA -0.749 57.259 58.000 0.013 0.000 0.997 19 F CB 0.738 39.746 39.000 0.014 0.000 1.271 19 F HN -0.015 nan 8.300 nan 0.000 0.488 20 Q N 0.352 120.307 119.800 0.258 0.000 2.443 20 Q HA 0.554 4.894 4.340 0.000 0.000 0.232 20 Q C -0.821 175.228 176.000 0.082 0.000 1.026 20 Q CA -0.270 55.605 55.803 0.119 0.000 0.924 20 Q CB 1.266 30.051 28.738 0.078 0.000 1.256 20 Q HN 0.730 nan 8.270 nan 0.000 0.519 21 S N -0.304 115.423 115.700 0.045 0.000 2.548 21 S HA 0.441 4.911 4.470 0.000 0.000 0.278 21 S C -2.793 171.807 174.600 0.001 0.000 1.150 21 S CA -1.485 56.725 58.200 0.016 0.000 0.907 21 S CB 0.542 63.750 63.200 0.013 0.000 1.108 21 S HN 0.469 nan 8.310 nan 0.000 0.459 22 P HA 0.112 nan 4.420 nan 0.000 0.261 22 P C -0.318 176.975 177.300 -0.013 0.000 1.165 22 P CA -0.210 62.884 63.100 -0.010 0.000 0.759 22 P CB -0.182 31.508 31.700 -0.016 0.000 0.772 23 C N 3.464 122.758 119.300 -0.009 0.000 2.442 23 C HA 0.425 4.885 4.460 0.000 0.000 0.362 23 C C 1.923 176.902 174.990 -0.018 0.000 1.242 23 C CA 0.132 59.140 59.018 -0.015 0.000 1.741 23 C CB -1.332 26.405 27.740 -0.006 0.000 2.378 23 C HN 0.776 nan 8.230 nan 0.000 0.549 24 A N 5.321 128.122 122.820 -0.032 0.000 2.076 24 A HA -0.002 4.318 4.320 0.000 0.000 0.220 24 A C 1.099 178.669 177.584 -0.024 0.000 1.160 24 A CA 1.289 53.307 52.037 -0.031 0.000 0.653 24 A CB -0.208 18.765 19.000 -0.045 0.000 0.801 24 A HN 0.864 nan 8.150 nan 0.000 0.455 25 L N 0.960 122.163 121.223 -0.034 0.000 2.784 25 L HA 0.252 4.592 4.340 0.000 0.000 0.241 25 L C -2.514 174.397 176.870 0.068 0.000 1.352 25 L CA -1.905 52.935 54.840 0.001 0.000 0.911 25 L CB 0.750 42.751 42.059 -0.097 0.000 1.227 25 L HN 0.051 nan 8.230 nan 0.000 0.501 26 P HA -0.058 nan 4.420 nan 0.000 0.266 26 P C 0.480 177.839 177.300 0.099 0.000 1.186 26 P CA 0.428 63.567 63.100 0.065 0.000 0.767 26 P CB 0.505 32.230 31.700 0.041 0.000 0.820 27 E N -1.068 119.184 120.200 0.086 0.000 3.313 27 E HA -0.278 4.072 4.350 0.000 0.000 0.283 27 E C 0.027 176.688 176.600 0.101 0.000 0.941 27 E CA 0.688 57.135 56.400 0.077 0.000 0.907 27 E CB -2.078 27.647 29.700 0.042 0.000 1.458 27 E HN 0.548 nan 8.360 nan 0.000 0.463 28 F N 2.318 122.267 119.950 -0.002 0.000 2.539 28 F HA -0.014 4.513 4.527 0.000 0.000 0.393 28 F C 0.850 176.649 175.800 -0.002 0.000 1.032 28 F CA 0.085 58.084 58.000 -0.002 0.000 1.120 28 F CB 0.247 39.246 39.000 -0.002 0.000 1.014 28 F HN -0.233 nan 8.300 nan 0.000 0.546 29 D N 5.871 125.930 120.400 -0.567 0.000 2.483 29 D HA -0.011 4.629 4.640 0.000 0.000 0.261 29 D C -0.306 175.748 176.300 -0.410 0.000 1.318 29 D CA 0.150 53.897 54.000 -0.421 0.000 1.201 29 D CB 0.014 40.599 40.800 -0.357 0.000 1.127 29 D HN 0.224 nan 8.370 nan 0.000 0.519 30 V N 3.648 123.542 119.914 -0.032 0.000 2.540 30 V HA -0.036 4.084 4.120 0.000 0.000 0.297 30 V C 1.147 177.277 176.094 0.060 0.000 1.024 30 V CA 0.111 62.508 62.300 0.161 0.000 1.105 30 V CB 0.943 32.882 31.823 0.193 0.000 0.938 30 V HN 0.438 nan 8.190 nan 0.000 0.482 31 T N 8.540 123.147 114.554 0.088 0.000 2.754 31 T HA 0.160 4.510 4.350 0.000 0.000 0.282 31 T C -1.661 173.062 174.700 0.038 0.000 0.923 31 T CA -0.606 61.519 62.100 0.042 0.000 1.164 31 T CB 0.170 69.068 68.868 0.050 0.000 0.873 31 T HN 0.631 nan 8.240 nan 0.000 0.537 32 P HA 0.131 nan 4.420 nan 0.000 0.269 32 P C -2.525 174.785 177.300 0.017 0.000 1.200 32 P CA -1.026 62.084 63.100 0.017 0.000 0.779 32 P CB -0.414 31.291 31.700 0.007 0.000 0.841 33 P HA 0.339 nan 4.420 nan 0.000 0.285 33 P C -0.393 176.910 177.300 0.006 0.000 1.259 33 P CA -0.304 62.802 63.100 0.011 0.000 0.794 33 P CB 0.502 32.208 31.700 0.009 0.000 0.940 34 I N -1.748 118.825 120.570 0.005 0.000 2.412 34 I HA 0.393 4.563 4.170 0.000 0.000 0.296 34 I C 0.133 176.250 176.117 0.001 0.000 0.987 34 I CA -0.854 60.447 61.300 0.002 0.000 1.180 34 I CB 1.355 39.356 38.000 0.002 0.000 1.340 34 I HN 0.053 nan 8.210 nan 0.000 0.455 35 D N 6.665 127.065 120.400 -0.001 0.000 2.709 35 D HA 0.067 4.707 4.640 0.000 0.000 0.231 35 D C 0.266 176.565 176.300 -0.003 0.000 1.107 35 D CA 0.305 54.303 54.000 -0.002 0.000 1.329 35 D CB -0.418 40.380 40.800 -0.003 0.000 1.138 35 D HN 0.450 nan 8.370 nan 0.000 0.475 36 I N 3.301 123.870 120.570 -0.003 0.000 2.517 36 I HA 0.077 4.247 4.170 0.000 0.000 0.285 36 I C -1.335 174.779 176.117 -0.006 0.000 1.106 36 I CA -1.625 59.673 61.300 -0.004 0.000 1.402 36 I CB 0.253 38.251 38.000 -0.003 0.000 1.399 36 I HN 0.142 nan 8.210 nan 0.000 0.535 37 P HA 0.105 nan 4.420 nan 0.000 0.268 37 P C 0.641 177.935 177.300 -0.010 0.000 1.208 37 P CA 0.105 63.200 63.100 -0.009 0.000 0.777 37 P CB 0.594 32.289 31.700 -0.009 0.000 0.875 38 G N 0.261 109.054 108.800 -0.012 0.000 2.149 38 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 38 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 38 G C 0.056 174.948 174.900 -0.014 0.000 1.018 38 G CA 0.025 45.117 45.100 -0.014 0.000 0.728 38 G HN 0.766 nan 8.290 nan 0.000 0.508 39 E N 0.203 120.396 120.200 -0.013 0.000 2.366 39 E HA 0.393 4.743 4.350 0.000 0.000 0.266 39 E C 0.396 176.987 176.600 -0.014 0.000 1.015 39 E CA -0.409 55.983 56.400 -0.012 0.000 0.906 39 E CB 0.622 30.316 29.700 -0.010 0.000 0.979 39 E HN 0.183 nan 8.360 nan 0.000 0.443 40 V N 6.121 126.026 119.914 -0.015 0.000 2.472 40 V HA 0.172 4.292 4.120 0.000 0.000 0.290 40 V C 0.863 176.949 176.094 -0.014 0.000 1.037 40 V CA -0.561 61.730 62.300 -0.016 0.000 0.908 40 V CB 1.546 33.358 31.823 -0.018 0.000 0.985 40 V HN 0.729 nan 8.190 nan 0.000 0.454 41 K N 2.094 122.486 120.400 -0.013 0.000 2.370 41 K HA 0.252 4.572 4.320 0.000 0.000 0.194 41 K C 0.269 176.864 176.600 -0.008 0.000 1.070 41 K CA 0.186 56.467 56.287 -0.010 0.000 0.998 41 K CB 0.492 32.986 32.500 -0.010 0.000 0.911 41 K HN 0.589 nan 8.250 nan 0.000 0.533 42 N N 0.891 119.585 118.700 -0.010 0.000 2.503 42 N HA 0.103 4.843 4.740 0.000 0.000 0.287 42 N C 0.730 176.235 175.510 -0.008 0.000 1.096 42 N CA -0.033 53.013 53.050 -0.007 0.000 0.936 42 N CB 1.211 39.692 38.487 -0.010 0.000 1.570 42 N HN -0.268 nan 8.380 nan 0.000 0.504 43 M N 1.790 121.392 119.600 0.004 0.000 2.195 43 M HA -0.200 4.280 4.480 0.000 0.000 0.254 43 M C 1.770 178.065 176.300 -0.008 0.000 1.083 43 M CA 1.535 56.841 55.300 0.010 0.000 1.069 43 M CB -0.609 32.027 32.600 0.060 0.000 1.364 43 M HN 0.607 nan 8.290 nan 0.000 0.403 44 M N -0.280 119.310 119.600 -0.016 0.000 2.202 44 M HA -0.164 4.316 4.480 0.000 0.000 0.262 44 M C 1.912 178.188 176.300 -0.040 0.000 1.063 44 M CA 1.399 56.687 55.300 -0.019 0.000 1.097 44 M CB -1.171 31.432 32.600 0.005 0.000 1.382 44 M HN 0.361 nan 8.290 nan 0.000 0.413 45 E N 0.076 120.256 120.200 -0.033 0.000 2.097 45 E HA -0.203 4.147 4.350 0.000 0.000 0.196 45 E C 2.061 178.626 176.600 -0.057 0.000 1.000 45 E CA 1.123 57.498 56.400 -0.042 0.000 0.804 45 E CB -0.181 29.500 29.700 -0.033 0.000 0.740 45 E HN 0.484 nan 8.360 nan 0.000 0.454 46 L N 0.039 121.232 121.223 -0.051 0.000 2.093 46 L HA -0.100 4.240 4.340 0.000 0.000 0.208 46 L C 2.558 179.374 176.870 -0.090 0.000 1.085 46 L CA 0.832 55.638 54.840 -0.057 0.000 0.755 46 L CB -0.560 41.477 42.059 -0.038 0.000 0.904 46 L HN 0.137 nan 8.230 nan 0.000 0.435 47 A N 0.005 122.761 122.820 -0.107 0.000 2.019 47 A HA -0.167 4.153 4.320 0.000 0.000 0.219 47 A C 2.031 179.468 177.584 -0.244 0.000 1.164 47 A CA 1.198 53.119 52.037 -0.194 0.000 0.644 47 A CB -0.347 18.506 19.000 -0.245 0.000 0.805 47 A HN 0.453 nan 8.150 nan 0.000 0.449 48 E N -0.650 119.445 120.200 -0.175 0.000 2.511 48 E HA 0.088 4.438 4.350 0.000 0.000 0.196 48 E C -0.426 176.089 176.600 -0.141 0.000 1.066 48 E CA -0.053 56.250 56.400 -0.162 0.000 0.871 48 E CB -0.021 29.613 29.700 -0.109 0.000 0.863 48 E HN 0.628 nan 8.360 nan 0.000 0.520 49 I N 2.152 122.644 120.570 -0.131 0.000 2.325 49 I HA 0.052 4.222 4.170 0.000 0.000 0.291 49 I C 0.060 176.108 176.117 -0.115 0.000 1.019 49 I CA -0.730 60.503 61.300 -0.112 0.000 1.302 49 I CB 0.861 38.809 38.000 -0.086 0.000 1.401 49 I HN -0.235 nan 8.210 nan 0.000 0.485 50 D N 4.828 125.155 120.400 -0.122 0.000 2.502 50 D HA 0.010 4.650 4.640 0.000 0.000 0.249 50 D C -0.136 176.189 176.300 0.042 0.000 1.188 50 D CA 0.922 54.870 54.000 -0.086 0.000 0.890 50 D CB 0.582 41.262 40.800 -0.200 0.000 1.140 50 D HN 0.407 nan 8.370 nan 0.000 0.505 51 T N 3.497 118.100 114.554 0.081 0.000 2.812 51 T HA 0.268 4.618 4.350 0.000 0.000 0.282 51 T C 0.432 175.157 174.700 0.041 0.000 0.990 51 T CA -0.631 61.526 62.100 0.095 0.000 0.960 51 T CB 1.082 69.937 68.868 -0.022 0.000 0.948 51 T HN 0.265 nan 8.240 nan 0.000 0.438 52 M N 4.209 123.770 119.600 -0.065 0.000 2.284 52 M HA 0.213 4.693 4.480 0.000 0.000 0.351 52 M C -0.524 175.636 176.300 -0.232 0.000 1.443 52 M CA 0.352 55.352 55.300 -0.499 0.000 1.031 52 M CB 0.097 32.321 32.600 -0.626 0.000 1.893 52 M HN 0.518 nan 8.290 nan 0.000 0.456 53 I N 8.582 128.958 120.570 -0.324 0.000 2.352 53 I HA 0.192 4.362 4.170 0.000 0.000 0.290 53 I C -1.647 174.328 176.117 -0.238 0.000 1.036 53 I CA -1.877 59.207 61.300 -0.360 0.000 1.336 53 I CB 0.868 38.331 38.000 -0.895 0.000 1.407 53 I HN 0.503 nan 8.210 nan 0.000 0.497 54 P HA 0.045 nan 4.420 nan 0.000 0.261 54 P C 0.908 178.098 177.300 -0.184 0.000 1.650 54 P CA 0.197 63.106 63.100 -0.318 0.000 0.846 54 P CB -0.371 31.108 31.700 -0.368 0.000 1.758 55 F N 0.266 120.207 119.950 -0.015 0.000 2.063 55 F HA -0.253 4.274 4.527 0.000 0.000 0.296 55 F C 1.598 177.388 175.800 -0.018 0.000 1.093 55 F CA 1.391 59.396 58.000 0.008 0.000 1.229 55 F CB -0.614 38.414 39.000 0.046 0.000 0.971 55 F HN 0.080 nan 8.300 nan 0.000 0.491 56 D N 1.044 121.559 120.400 0.192 0.000 2.713 56 D HA 0.093 4.733 4.640 0.000 0.000 0.229 56 D C 0.516 176.816 176.300 -0.000 0.000 1.136 56 D CA 0.120 54.165 54.000 0.076 0.000 1.010 56 D CB -0.294 40.539 40.800 0.055 0.000 1.084 56 D HN 0.212 nan 8.370 nan 0.000 0.495 57 L N 1.450 122.672 121.223 -0.002 0.000 2.747 57 L HA 0.006 4.346 4.340 0.000 0.000 0.248 57 L C 1.128 177.985 176.870 -0.022 0.000 1.191 57 L CA -0.156 54.662 54.840 -0.036 0.000 1.003 57 L CB -0.720 41.319 42.059 -0.032 0.000 1.235 57 L HN 0.169 nan 8.230 nan 0.000 0.426 58 S N -0.581 115.112 115.700 -0.012 0.000 2.568 58 S HA 0.177 4.647 4.470 0.000 0.000 0.282 58 S C 1.669 176.259 174.600 -0.017 0.000 1.338 58 S CA -0.035 58.160 58.200 -0.009 0.000 1.045 58 S CB 1.668 64.866 63.200 -0.003 0.000 0.873 58 S HN 0.335 nan 8.310 nan 0.000 0.516 59 A N 2.962 125.775 122.820 -0.013 0.000 1.935 59 A HA -0.276 4.044 4.320 0.000 0.000 0.224 59 A C 2.457 180.030 177.584 -0.018 0.000 1.324 59 A CA 3.145 55.173 52.037 -0.015 0.000 0.686 59 A CB -2.293 16.701 19.000 -0.010 0.000 0.837 59 A HN 1.496 nan 8.150 nan 0.000 0.481 60 T N -3.987 110.557 114.554 -0.015 0.000 3.044 60 T HA 0.103 4.453 4.350 0.000 0.000 0.255 60 T C 1.695 176.383 174.700 -0.020 0.000 1.073 60 T CA 1.005 63.096 62.100 -0.016 0.000 1.125 60 T CB -0.028 68.834 68.868 -0.010 0.000 0.908 60 T HN 0.509 nan 8.240 nan 0.000 0.480 61 K N 1.846 122.232 120.400 -0.023 0.000 2.137 61 K HA 0.089 4.409 4.320 0.000 0.000 0.202 61 K C 1.156 177.721 176.600 -0.059 0.000 1.052 61 K CA 0.343 56.611 56.287 -0.031 0.000 0.961 61 K CB -0.154 32.331 32.500 -0.025 0.000 0.741 61 K HN 0.645 nan 8.250 nan 0.000 0.452 62 K N 2.187 122.550 120.400 -0.062 0.000 2.542 62 K HA -0.084 4.236 4.320 0.000 0.000 0.276 62 K C -0.018 176.527 176.600 -0.091 0.000 0.963 62 K CA 0.266 56.499 56.287 -0.090 0.000 0.975 62 K CB 0.055 32.511 32.500 -0.074 0.000 0.901 62 K HN 0.035 nan 8.250 nan 0.000 0.506 63 N N 0.036 118.663 118.700 -0.121 0.000 2.708 63 N HA -0.187 4.553 4.740 0.000 0.000 0.249 63 N C -0.929 174.542 175.510 -0.064 0.000 1.097 63 N CA 1.803 54.794 53.050 -0.098 0.000 0.710 63 N CB -1.529 36.911 38.487 -0.077 0.000 1.032 63 N HN 0.973 nan 8.380 nan 0.000 0.551 64 T N -4.752 109.757 114.554 -0.075 0.000 2.894 64 T HA 0.425 4.775 4.350 0.000 0.000 0.309 64 T C 1.271 175.969 174.700 -0.003 0.000 1.208 64 T CA -0.870 61.213 62.100 -0.027 0.000 1.016 64 T CB 1.420 70.276 68.868 -0.020 0.000 1.192 64 T HN -0.183 nan 8.240 nan 0.000 0.491 65 M N 0.985 120.621 119.600 0.060 0.000 2.327 65 M HA -0.132 4.348 4.480 0.000 0.000 0.258 65 M C 1.805 178.189 176.300 0.139 0.000 1.079 65 M CA 1.578 56.965 55.300 0.146 0.000 1.056 65 M CB -1.121 31.543 32.600 0.107 0.000 1.387 65 M HN 0.760 nan 8.290 nan 0.000 0.423 66 E N 0.012 120.242 120.200 0.050 0.000 2.150 66 E HA -0.163 4.187 4.350 0.000 0.000 0.193 66 E C 1.914 178.514 176.600 0.000 0.000 0.985 66 E CA 1.323 57.743 56.400 0.034 0.000 0.814 66 E CB -0.411 29.295 29.700 0.010 0.000 0.752 66 E HN 0.720 nan 8.360 nan 0.000 0.466 67 M N -1.145 118.392 119.600 -0.104 0.000 2.337 67 M HA -0.170 4.310 4.480 0.000 0.000 0.261 67 M C 1.490 177.685 176.300 -0.174 0.000 1.067 67 M CA 1.640 56.825 55.300 -0.191 0.000 1.074 67 M CB -0.800 31.584 32.600 -0.360 0.000 1.395 67 M HN 0.007 nan 8.290 nan 0.000 0.431 68 Y N 1.124 121.439 120.300 0.024 0.000 2.516 68 Y HA 0.146 4.696 4.550 0.000 0.000 0.291 68 Y C 0.669 176.617 175.900 0.080 0.000 1.131 68 Y CA -0.005 58.109 58.100 0.022 0.000 1.281 68 Y CB 0.156 38.598 38.460 -0.029 0.000 1.013 68 Y HN 0.227 nan 8.280 nan 0.000 0.554 69 R N 0.909 121.528 120.500 0.198 0.000 2.204 69 R HA 0.292 4.632 4.340 0.000 0.000 0.341 69 R C -1.005 175.360 176.300 0.108 0.000 1.035 69 R CA -0.364 55.821 56.100 0.141 0.000 0.887 69 R CB 1.043 31.399 30.300 0.093 0.000 1.114 69 R HN -0.128 nan 8.270 nan 0.000 0.473 70 V N 4.709 124.689 119.914 0.109 0.000 2.313 70 V HA 0.110 4.230 4.120 0.000 0.000 0.252 70 V C 0.709 176.809 176.094 0.011 0.000 1.112 70 V CA -0.427 61.888 62.300 0.024 0.000 0.984 70 V CB 0.093 31.866 31.823 -0.084 0.000 1.157 70 V HN 0.602 nan 8.190 nan 0.000 0.493 71 R N 5.188 125.697 120.500 0.015 0.000 2.449 71 R HA 0.380 4.720 4.340 0.000 0.000 0.296 71 R C -0.642 175.682 176.300 0.041 0.000 1.047 71 R CA 0.122 56.235 56.100 0.021 0.000 1.018 71 R CB 0.282 30.595 30.300 0.022 0.000 0.962 71 R HN 0.660 nan 8.270 nan 0.000 0.428 72 L N 2.632 123.895 121.223 0.066 0.000 2.298 72 L HA 0.636 4.976 4.340 0.000 0.000 0.268 72 L C -0.230 176.726 176.870 0.143 0.000 1.010 72 L CA -1.081 53.853 54.840 0.158 0.000 0.812 72 L CB 2.011 44.192 42.059 0.202 0.000 1.331 72 L HN 0.889 nan 8.230 nan 0.000 0.450 73 S N -2.110 113.699 115.700 0.183 0.000 2.547 73 S HA 0.148 4.618 4.470 0.000 0.000 0.270 73 S C -0.265 174.339 174.600 0.008 0.000 1.150 73 S CA -0.697 57.545 58.200 0.070 0.000 0.850 73 S CB 1.575 64.788 63.200 0.021 0.000 1.118 73 S HN 0.754 nan 8.310 nan 0.000 0.461 74 D N 1.357 121.761 120.400 0.008 0.000 2.407 74 D HA -0.108 4.532 4.640 0.000 0.000 0.234 74 D C 0.580 176.835 176.300 -0.075 0.000 1.029 74 D CA 0.213 54.201 54.000 -0.020 0.000 0.937 74 D CB -0.540 40.259 40.800 -0.001 0.000 0.882 74 D HN 0.800 nan 8.370 nan 0.000 0.531 75 K N 0.534 120.865 120.400 -0.115 0.000 2.336 75 K HA 0.164 4.484 4.320 0.000 0.000 0.262 75 K C -2.308 174.176 176.600 -0.193 0.000 0.992 75 K CA -1.196 55.005 56.287 -0.143 0.000 0.927 75 K CB -0.175 32.232 32.500 -0.155 0.000 0.956 75 K HN -0.155 nan 8.250 nan 0.000 0.495 76 P HA -0.063 nan 4.420 nan 0.000 0.266 76 P C -0.849 176.366 177.300 -0.142 0.000 1.195 76 P CA 0.140 63.178 63.100 -0.105 0.000 0.768 76 P CB 0.228 31.891 31.700 -0.062 0.000 0.838 77 H N 1.093 120.079 119.070 -0.140 0.000 3.167 77 H HA 0.129 4.685 4.556 0.000 0.000 0.306 77 H C -0.200 175.087 175.328 -0.067 0.000 0.965 77 H CA 1.293 57.273 56.048 -0.113 0.000 1.408 77 H CB -0.062 29.668 29.762 -0.053 0.000 1.406 77 H HN 0.266 nan 8.280 nan 0.000 0.576 78 T N 3.932 117.970 114.554 -0.859 0.000 2.928 78 T HA 0.120 4.470 4.350 0.000 0.000 0.296 78 T C 0.232 174.687 174.700 -0.409 0.000 1.000 78 T CA -0.967 60.839 62.100 -0.489 0.000 0.989 78 T CB 0.814 69.556 68.868 -0.210 0.000 1.005 78 T HN 0.668 nan 8.240 nan 0.000 0.442 79 D N 2.878 123.170 120.400 -0.180 0.000 2.390 79 D HA 0.058 4.698 4.640 0.000 0.000 0.235 79 D C 0.124 176.553 176.300 0.215 0.000 1.040 79 D CA 0.565 54.584 54.000 0.031 0.000 0.923 79 D CB 0.201 41.022 40.800 0.035 0.000 0.886 79 D HN 0.567 nan 8.370 nan 0.000 0.532 80 D N 1.110 121.604 120.400 0.157 0.000 2.302 80 D HA 0.147 4.787 4.640 0.000 0.000 0.248 80 D C -2.217 174.141 176.300 0.097 0.000 1.094 80 D CA -1.578 52.527 54.000 0.174 0.000 0.897 80 D CB 1.012 41.844 40.800 0.054 0.000 1.200 80 D HN -0.010 nan 8.370 nan 0.000 0.429 81 P HA 0.101 nan 4.420 nan 0.000 0.267 81 P C 0.869 177.931 177.300 -0.398 0.000 1.205 81 P CA 0.021 62.716 63.100 -0.675 0.000 0.765 81 P CB 0.724 32.113 31.700 -0.518 0.000 0.828 82 I N 2.873 123.139 120.570 -0.508 0.000 2.439 82 I HA -0.115 4.055 4.170 0.000 0.000 0.251 82 I C 0.716 176.659 176.117 -0.290 0.000 1.139 82 I CA 1.280 62.378 61.300 -0.338 0.000 1.438 82 I CB -0.113 37.608 38.000 -0.465 0.000 1.085 82 I HN 0.320 nan 8.210 nan 0.000 0.427 83 L N -2.384 118.624 121.223 -0.357 0.000 2.847 83 L HA 0.416 4.756 4.340 0.000 0.000 0.261 83 L C -1.247 175.511 176.870 -0.186 0.000 0.926 83 L CA -1.036 53.660 54.840 -0.240 0.000 1.010 83 L CB 0.385 42.278 42.059 -0.276 0.000 1.538 83 L HN -0.280 nan 8.230 nan 0.000 0.465 84 C N 4.233 123.478 119.300 -0.092 0.000 2.319 84 C HA 0.840 5.300 4.460 0.000 0.000 0.335 84 C C -0.011 175.031 174.990 0.087 0.000 1.274 84 C CA -0.573 58.436 59.018 -0.014 0.000 1.806 84 C CB 0.794 28.527 27.740 -0.012 0.000 2.329 84 C HN 0.882 nan 8.230 nan 0.000 0.524 85 L N 2.700 123.999 121.223 0.126 0.000 2.464 85 L HA 0.418 4.758 4.340 0.000 0.000 0.266 85 L C -0.419 176.561 176.870 0.183 0.000 0.965 85 L CA 0.211 55.149 54.840 0.164 0.000 0.833 85 L CB 2.081 44.252 42.059 0.187 0.000 1.296 85 L HN 0.713 nan 8.230 nan 0.000 0.405 86 S N 4.047 119.854 115.700 0.178 0.000 2.523 86 S HA 0.210 4.680 4.470 0.000 0.000 0.275 86 S C 0.282 174.958 174.600 0.126 0.000 1.281 86 S CA -0.449 57.847 58.200 0.160 0.000 1.050 86 S CB 1.090 64.379 63.200 0.149 0.000 0.937 86 S HN 0.491 nan 8.310 nan 0.000 0.492 87 L N 4.567 125.856 121.223 0.111 0.000 3.053 87 L HA 0.123 4.463 4.340 0.000 0.000 0.244 87 L C 0.253 177.233 176.870 0.183 0.000 1.430 87 L CA 0.609 55.552 54.840 0.171 0.000 1.143 87 L CB -1.233 40.970 42.059 0.240 0.000 1.539 87 L HN 0.502 nan 8.230 nan 0.000 0.442 88 S N 1.808 117.586 115.700 0.131 0.000 2.460 88 S HA 0.258 4.728 4.470 0.000 0.000 0.211 88 S C -1.407 173.193 174.600 0.001 0.000 1.312 88 S CA -0.877 57.396 58.200 0.122 0.000 1.256 88 S CB 0.195 63.467 63.200 0.120 0.000 1.086 88 S HN 0.343 nan 8.310 nan 0.000 0.507 89 P HA -0.307 nan 4.420 nan 0.000 0.230 89 P C 1.158 178.338 177.300 -0.199 0.000 1.150 89 P CA 2.063 65.003 63.100 -0.267 0.000 0.933 89 P CB 0.142 31.451 31.700 -0.651 0.000 0.785 90 A N -1.360 121.355 122.820 -0.174 0.000 2.044 90 A HA 0.036 4.356 4.320 0.000 0.000 0.213 90 A C 2.229 179.796 177.584 -0.028 0.000 1.169 90 A CA 1.392 53.368 52.037 -0.101 0.000 0.724 90 A CB -0.740 18.235 19.000 -0.042 0.000 0.840 90 A HN 0.374 nan 8.150 nan 0.000 0.463 91 S N -0.674 115.038 115.700 0.021 0.000 2.468 91 S HA 0.018 4.488 4.470 0.000 0.000 0.226 91 S C 0.677 175.308 174.600 0.051 0.000 1.051 91 S CA 0.231 58.463 58.200 0.054 0.000 0.943 91 S CB -0.433 62.818 63.200 0.085 0.000 0.810 91 S HN 0.454 nan 8.310 nan 0.000 0.509 92 D N 4.408 124.838 120.400 0.049 0.000 2.389 92 D HA 0.110 4.750 4.640 0.000 0.000 0.263 92 D C -1.472 174.854 176.300 0.043 0.000 1.255 92 D CA -1.539 52.494 54.000 0.055 0.000 0.914 92 D CB 1.232 42.072 40.800 0.066 0.000 1.116 92 D HN 0.032 nan 8.370 nan 0.000 0.502 93 P HA -0.222 nan 4.420 nan 0.000 0.221 93 P C 0.966 178.297 177.300 0.052 0.000 1.153 93 P CA 1.438 64.576 63.100 0.064 0.000 0.858 93 P CB 0.129 31.857 31.700 0.047 0.000 0.783 94 R N -1.492 119.019 120.500 0.019 0.000 2.193 94 R HA 0.147 4.487 4.340 0.000 0.000 0.213 94 R C 2.265 178.519 176.300 -0.077 0.000 1.055 94 R CA 0.657 56.731 56.100 -0.044 0.000 0.995 94 R CB -0.297 29.975 30.300 -0.046 0.000 0.893 94 R HN 0.276 nan 8.270 nan 0.000 0.459 95 L N -0.758 120.447 121.223 -0.031 0.000 2.577 95 L HA 0.078 4.418 4.340 0.000 0.000 0.225 95 L C 2.181 179.014 176.870 -0.062 0.000 1.053 95 L CA 0.318 55.126 54.840 -0.054 0.000 0.866 95 L CB -0.100 41.937 42.059 -0.036 0.000 1.132 95 L HN 0.155 nan 8.230 nan 0.000 0.486 96 S N -0.704 114.968 115.700 -0.047 0.000 2.407 96 S HA -0.251 4.219 4.470 0.000 0.000 0.235 96 S C 1.628 176.119 174.600 -0.182 0.000 1.036 96 S CA 1.331 59.467 58.200 -0.107 0.000 1.013 96 S CB -0.572 62.583 63.200 -0.075 0.000 0.820 96 S HN 0.471 nan 8.310 nan 0.000 0.476 97 H N 1.758 120.899 119.070 0.119 0.000 2.586 97 H HA 0.231 4.787 4.556 0.000 0.000 0.273 97 H C 0.639 175.998 175.328 0.053 0.000 0.997 97 H CA 0.819 56.941 56.048 0.123 0.000 1.177 97 H CB -0.096 29.709 29.762 0.072 0.000 1.471 97 H HN 0.652 nan 8.280 nan 0.000 0.538 98 T N -1.711 112.880 114.554 0.062 0.000 2.913 98 T HA 0.030 4.380 4.350 0.000 0.000 0.297 98 T C 1.669 176.354 174.700 -0.025 0.000 1.029 98 T CA -0.519 61.584 62.100 0.005 0.000 1.104 98 T CB 1.611 70.435 68.868 -0.073 0.000 0.964 98 T HN -0.087 nan 8.240 nan 0.000 0.532 99 M N 1.776 121.363 119.600 -0.022 0.000 2.152 99 M HA -0.155 4.325 4.480 0.000 0.000 0.251 99 M C 1.735 177.994 176.300 -0.069 0.000 1.080 99 M CA 1.735 57.016 55.300 -0.031 0.000 1.079 99 M CB -1.440 31.134 32.600 -0.044 0.000 1.317 99 M HN 0.816 nan 8.290 nan 0.000 0.404 100 L N -0.390 120.755 121.223 -0.129 0.000 1.989 100 L HA -0.007 4.333 4.340 0.000 0.000 0.211 100 L C 2.253 179.025 176.870 -0.163 0.000 1.071 100 L CA 2.456 57.179 54.840 -0.194 0.000 0.749 100 L CB -1.507 40.368 42.059 -0.307 0.000 0.890 100 L HN 0.408 nan 8.230 nan 0.000 0.431 101 G N -1.136 107.565 108.800 -0.165 0.000 2.476 101 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 101 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 101 G C 1.438 176.221 174.900 -0.195 0.000 1.164 101 G CA 0.790 45.787 45.100 -0.171 0.000 0.768 101 G HN 0.450 nan 8.290 nan 0.000 0.560 102 E N 0.393 120.506 120.200 -0.144 0.000 2.085 102 E HA -0.106 4.244 4.350 0.000 0.000 0.194 102 E C 2.579 179.178 176.600 -0.002 0.000 0.994 102 E CA 0.705 57.021 56.400 -0.141 0.000 0.801 102 E CB -0.275 29.434 29.700 0.016 0.000 0.743 102 E HN 0.526 nan 8.360 nan 0.000 0.453 103 I N 0.424 121.034 120.570 0.066 0.000 2.315 103 I HA -0.251 3.919 4.170 0.000 0.000 0.248 103 I C 2.203 178.477 176.117 0.262 0.000 1.117 103 I CA 0.408 61.831 61.300 0.204 0.000 1.404 103 I CB -0.076 37.994 38.000 0.117 0.000 1.071 103 I HN 0.049 nan 8.210 nan 0.000 0.419 104 L N 0.505 121.792 121.223 0.106 0.000 2.127 104 L HA -0.211 4.129 4.340 0.000 0.000 0.211 104 L C 1.949 178.880 176.870 0.101 0.000 1.089 104 L CA 1.706 56.625 54.840 0.132 0.000 0.757 104 L CB -0.945 41.114 42.059 -0.001 0.000 0.899 104 L HN 0.304 nan 8.230 nan 0.000 0.434 105 N N -1.768 116.882 118.700 -0.083 0.000 2.571 105 N HA -0.126 4.614 4.740 0.000 0.000 0.189 105 N C 0.835 176.161 175.510 -0.307 0.000 1.154 105 N CA 0.544 53.447 53.050 -0.244 0.000 0.907 105 N CB 0.119 38.263 38.487 -0.571 0.000 0.977 105 N HN 0.391 nan 8.380 nan 0.000 0.449 106 Y N -0.888 119.382 120.300 -0.050 0.000 2.457 106 Y HA 0.181 4.731 4.550 0.000 0.000 0.263 106 Y C -0.180 175.458 175.900 -0.437 0.000 1.164 106 Y CA 0.019 58.003 58.100 -0.193 0.000 1.274 106 Y CB 0.245 38.595 38.460 -0.184 0.000 1.097 106 Y HN -0.071 nan 8.280 nan 0.000 0.523 107 Y N -1.694 118.656 120.300 0.085 0.000 2.499 107 Y HA 0.252 4.802 4.550 0.000 0.000 0.347 107 Y C 1.310 177.214 175.900 0.007 0.000 0.987 107 Y CA -0.877 57.249 58.100 0.044 0.000 1.044 107 Y CB 1.744 40.256 38.460 0.087 0.000 1.245 107 Y HN -0.252 nan 8.280 nan 0.000 0.461 108 T N -0.709 113.886 114.554 0.068 0.000 3.014 108 T HA 0.023 4.373 4.350 0.000 0.000 0.263 108 T C -0.157 174.566 174.700 0.039 0.000 1.078 108 T CA 0.951 63.003 62.100 -0.079 0.000 1.135 108 T CB -0.245 68.389 68.868 -0.390 0.000 0.895 108 T HN 0.526 nan 8.240 nan 0.000 0.480 109 H N -0.011 119.152 119.070 0.154 0.000 2.600 109 H HA 0.452 5.008 4.556 0.000 0.000 0.357 109 H C -0.969 174.554 175.328 0.325 0.000 1.106 109 H CA -1.417 54.718 56.048 0.146 0.000 1.193 109 H CB 1.574 31.236 29.762 -0.168 0.000 1.594 109 H HN 0.333 nan 8.280 nan 0.000 0.526 110 W N 2.072 123.592 121.300 0.367 0.000 2.819 110 W HA 0.828 5.488 4.660 0.000 0.000 0.337 110 W C -1.916 174.484 176.519 -0.199 0.000 1.077 110 W CA -1.251 56.169 57.345 0.126 0.000 1.226 110 W CB 1.221 30.748 29.460 0.111 0.000 1.419 110 W HN 0.678 nan 8.180 nan 0.000 0.502 111 A N 2.461 124.877 122.820 -0.674 0.000 2.549 111 A HA 0.936 5.256 4.320 0.000 0.000 0.297 111 A C -0.094 176.539 177.584 -1.584 0.000 1.061 111 A CA -0.087 50.990 52.037 -1.599 0.000 0.690 111 A CB 1.162 18.932 19.000 -2.051 0.000 1.287 111 A HN 2.208 nan 8.150 nan 0.000 0.402 112 G N -0.256 107.530 108.800 -1.689 0.000 2.408 112 G HA2 0.399 4.359 3.960 0.000 0.000 0.682 112 G HA3 0.399 4.359 3.960 0.000 0.000 0.682 112 G C -0.441 174.655 174.900 0.327 0.000 1.303 112 G CA -0.312 44.416 45.100 -0.619 0.000 0.966 112 G HN 1.533 nan 8.290 nan 0.000 0.560 113 S N 0.070 115.973 115.700 0.339 0.000 2.489 113 S HA 0.632 5.102 4.470 0.000 0.000 0.277 113 S C 0.547 175.328 174.600 0.301 0.000 1.230 113 S CA -0.417 58.003 58.200 0.368 0.000 1.053 113 S CB 0.885 64.220 63.200 0.225 0.000 0.955 113 S HN 0.621 nan 8.310 nan 0.000 0.488 114 L N 3.362 124.726 121.223 0.235 0.000 2.375 114 L HA 0.560 4.900 4.340 0.000 0.000 0.268 114 L C 0.301 177.129 176.870 -0.070 0.000 1.058 114 L CA -0.645 54.185 54.840 -0.017 0.000 0.803 114 L CB 0.790 42.789 42.059 -0.100 0.000 1.212 114 L HN 0.565 nan 8.230 nan 0.000 0.451 115 K N 1.151 121.417 120.400 -0.224 0.000 2.545 115 K HA 0.453 4.773 4.320 0.000 0.000 0.252 115 K C -1.548 174.887 176.600 -0.275 0.000 0.948 115 K CA -0.476 55.727 56.287 -0.139 0.000 0.827 115 K CB 1.134 33.588 32.500 -0.076 0.000 1.128 115 K HN 0.161 nan 8.250 nan 0.000 0.429 116 F N 1.975 121.902 119.950 -0.037 0.000 2.368 116 F HA 0.184 4.711 4.527 0.000 0.000 0.362 116 F C 0.177 175.882 175.800 -0.158 0.000 1.137 116 F CA -0.234 57.711 58.000 -0.091 0.000 1.161 116 F CB 1.417 40.414 39.000 -0.005 0.000 1.265 116 F HN 0.415 nan 8.300 nan 0.000 0.530 117 T N 4.832 119.343 114.554 -0.071 0.000 2.728 117 T HA 0.348 4.698 4.350 0.000 0.000 0.296 117 T C -0.458 174.163 174.700 -0.133 0.000 0.940 117 T CA -0.270 61.783 62.100 -0.079 0.000 1.013 117 T CB -0.085 68.742 68.868 -0.068 0.000 0.912 117 T HN 0.108 nan 8.240 nan 0.000 0.484 118 F N 3.183 123.139 119.950 0.009 0.000 2.391 118 F HA 0.436 4.963 4.527 0.000 0.000 0.359 118 F C 0.159 175.996 175.800 0.062 0.000 1.122 118 F CA -1.202 56.829 58.000 0.052 0.000 1.120 118 F CB 0.859 39.839 39.000 -0.033 0.000 1.142 118 F HN 0.311 nan 8.300 nan 0.000 0.483 119 L N 5.545 127.057 121.223 0.482 0.000 2.255 119 L HA 0.352 4.692 4.340 0.000 0.000 0.289 119 L C -0.715 176.501 176.870 0.576 0.000 1.046 119 L CA -0.293 54.835 54.840 0.479 0.000 0.816 119 L CB 0.063 42.384 42.059 0.437 0.000 1.197 119 L HN 0.530 nan 8.230 nan 0.000 0.427 120 F N 5.675 125.939 119.950 0.523 0.000 2.613 120 F HA 0.126 4.653 4.527 0.000 0.000 0.341 120 F C 0.999 176.923 175.800 0.206 0.000 1.288 120 F CA -0.300 57.911 58.000 0.351 0.000 1.103 120 F CB 0.078 39.248 39.000 0.284 0.000 1.423 120 F HN 0.591 nan 8.300 nan 0.000 0.651 121 C N 4.010 123.193 119.300 -0.194 0.000 2.507 121 C HA 0.176 4.636 4.460 0.000 0.000 0.301 121 C C 1.692 176.439 174.990 -0.404 0.000 1.351 121 C CA -0.062 58.831 59.018 -0.207 0.000 1.650 121 C CB -2.229 25.471 27.740 -0.067 0.000 1.676 121 C HN 0.907 nan 8.230 nan 0.000 0.594 122 G N 0.790 109.007 108.800 -0.972 0.000 2.580 122 G HA2 0.426 4.386 3.960 0.000 0.000 0.278 122 G HA3 0.426 4.386 3.960 0.000 0.000 0.278 122 G C 0.164 174.984 174.900 -0.133 0.000 1.212 122 G CA 0.005 44.710 45.100 -0.657 0.000 0.939 122 G HN 0.529 nan 8.290 nan 0.000 0.513 123 S N -0.393 115.309 115.700 0.004 0.000 2.579 123 S HA 0.039 4.509 4.470 0.000 0.000 0.275 123 S C 1.609 176.307 174.600 0.164 0.000 1.345 123 S CA 0.173 58.422 58.200 0.082 0.000 1.031 123 S CB 0.942 64.180 63.200 0.063 0.000 0.892 123 S HN 0.555 nan 8.310 nan 0.000 0.529 124 M N 2.136 121.807 119.600 0.120 0.000 2.202 124 M HA -0.007 4.474 4.480 0.000 0.000 0.262 124 M C 1.613 177.971 176.300 0.096 0.000 1.063 124 M CA 1.762 57.133 55.300 0.117 0.000 1.097 124 M CB -0.667 31.980 32.600 0.080 0.000 1.382 124 M HN 0.736 nan 8.290 nan 0.000 0.413 125 M N 0.029 119.678 119.600 0.082 0.000 2.557 125 M HA 0.161 4.641 4.480 0.000 0.000 0.259 125 M C 0.478 176.818 176.300 0.067 0.000 1.086 125 M CA 0.466 55.803 55.300 0.061 0.000 1.096 125 M CB -1.667 30.962 32.600 0.048 0.000 1.424 125 M HN 0.295 nan 8.290 nan 0.000 0.488 126 A N 1.475 124.364 122.820 0.114 0.000 2.310 126 A HA 0.412 4.732 4.320 0.000 0.000 0.300 126 A C 0.704 178.306 177.584 0.031 0.000 1.269 126 A CA -0.404 51.710 52.037 0.129 0.000 0.909 126 A CB -0.229 18.940 19.000 0.282 0.000 1.144 126 A HN 0.452 nan 8.150 nan 0.000 0.540 127 T N 0.253 114.789 114.554 -0.029 0.000 2.912 127 T HA 0.845 5.195 4.350 0.000 0.000 0.280 127 T C 0.185 174.773 174.700 -0.187 0.000 0.989 127 T CA -0.100 61.921 62.100 -0.131 0.000 0.995 127 T CB 1.743 70.562 68.868 -0.082 0.000 1.077 127 T HN 2.007 nan 8.240 nan 0.000 0.531 128 G N 0.470 109.114 108.800 -0.259 0.000 2.361 128 G HA2 0.453 4.413 3.960 0.000 0.000 0.299 128 G HA3 0.453 4.413 3.960 0.000 0.000 0.299 128 G C -1.973 172.742 174.900 -0.308 0.000 1.544 128 G CA -1.067 43.887 45.100 -0.243 0.000 0.860 128 G HN 0.759 nan 8.290 nan 0.000 0.610 129 K N 1.047 121.337 120.400 -0.184 0.000 2.559 129 K HA 0.525 4.846 4.320 0.000 0.000 0.249 129 K C -0.443 176.101 176.600 -0.093 0.000 0.958 129 K CA -0.508 55.682 56.287 -0.162 0.000 0.901 129 K CB 1.820 34.283 32.500 -0.062 0.000 1.124 129 K HN 0.361 nan 8.250 nan 0.000 0.437 130 L N 3.291 124.409 121.223 -0.175 0.000 2.344 130 L HA 0.540 4.880 4.340 0.000 0.000 0.272 130 L C -0.376 176.546 176.870 0.086 0.000 1.035 130 L CA -1.102 53.694 54.840 -0.073 0.000 0.807 130 L CB 1.282 43.228 42.059 -0.188 0.000 1.237 130 L HN 0.436 nan 8.230 nan 0.000 0.442 131 L N 2.932 124.219 121.223 0.106 0.000 2.313 131 L HA 0.398 4.738 4.340 0.000 0.000 0.273 131 L C -0.796 176.188 176.870 0.189 0.000 1.028 131 L CA -0.557 54.385 54.840 0.170 0.000 0.871 131 L CB 1.159 43.296 42.059 0.129 0.000 1.242 131 L HN 0.291 nan 8.230 nan 0.000 0.434 132 V N 3.550 123.572 119.914 0.179 0.000 2.405 132 V HA 0.265 4.386 4.120 0.000 0.000 0.264 132 V C 0.505 176.741 176.094 0.238 0.000 1.048 132 V CA -0.024 62.359 62.300 0.139 0.000 0.966 132 V CB 0.847 32.739 31.823 0.116 0.000 1.015 132 V HN 0.761 nan 8.190 nan 0.000 0.477 133 S N 4.383 120.225 115.700 0.238 0.000 2.537 133 S HA 0.691 5.161 4.470 0.000 0.000 0.301 133 S C -1.255 173.526 174.600 0.302 0.000 1.092 133 S CA -0.525 57.840 58.200 0.275 0.000 1.048 133 S CB 1.191 64.532 63.200 0.236 0.000 1.053 133 S HN 0.654 nan 8.310 nan 0.000 0.501 134 Y N 3.117 123.515 120.300 0.163 0.000 2.349 134 Y HA 0.638 5.188 4.550 0.000 0.000 0.324 134 Y C -0.623 175.358 175.900 0.135 0.000 1.005 134 Y CA -0.996 57.186 58.100 0.136 0.000 1.240 134 Y CB 0.922 39.461 38.460 0.132 0.000 1.117 134 Y HN 0.733 nan 8.280 nan 0.000 0.463 135 A N 8.900 131.491 122.820 -0.381 0.000 2.412 135 A HA 0.577 4.897 4.320 0.000 0.000 0.334 135 A C -2.755 174.536 177.584 -0.489 0.000 1.419 135 A CA -1.888 49.923 52.037 -0.376 0.000 0.930 135 A CB -0.353 18.653 19.000 0.009 0.000 1.149 135 A HN 0.558 nan 8.150 nan 0.000 0.515 136 P HA 0.056 nan 4.420 nan 0.000 0.261 136 P C -2.154 175.048 177.300 -0.163 0.000 1.165 136 P CA -0.327 62.543 63.100 -0.385 0.000 0.759 136 P CB -0.405 31.143 31.700 -0.254 0.000 0.772 137 P HA -0.138 nan 4.420 nan 0.000 0.277 137 P C 1.168 178.472 177.300 0.006 0.000 1.276 137 P CA 1.214 64.264 63.100 -0.084 0.000 0.870 137 P CB -0.167 31.457 31.700 -0.127 0.000 0.921 138 G N -2.532 106.300 108.800 0.055 0.000 2.234 138 G HA2 -0.002 3.958 3.960 0.000 0.000 0.235 138 G HA3 -0.002 3.958 3.960 0.000 0.000 0.235 138 G C 0.206 175.141 174.900 0.059 0.000 0.997 138 G CA 0.464 45.589 45.100 0.041 0.000 0.623 138 G HN 0.923 nan 8.290 nan 0.000 0.514 139 A N -0.474 122.402 122.820 0.095 0.000 2.483 139 A HA 0.681 5.001 4.320 0.000 0.000 0.286 139 A C -0.638 176.959 177.584 0.022 0.000 1.207 139 A CA -0.150 51.918 52.037 0.052 0.000 0.764 139 A CB 0.740 19.754 19.000 0.023 0.000 1.341 139 A HN 0.125 nan 8.150 nan 0.000 0.428 140 D N 2.476 122.858 120.400 -0.030 0.000 2.402 140 D HA 0.198 4.838 4.640 0.000 0.000 0.268 140 D C -2.047 174.118 176.300 -0.225 0.000 1.294 140 D CA -0.004 53.936 54.000 -0.100 0.000 0.945 140 D CB 0.088 40.845 40.800 -0.071 0.000 1.112 140 D HN 0.118 nan 8.370 nan 0.000 0.517 141 P HA -0.007 nan 4.420 nan 0.000 0.253 141 P C -2.372 174.726 177.300 -0.336 0.000 1.159 141 P CA -0.822 61.773 63.100 -0.842 0.000 0.779 141 P CB -0.567 30.478 31.700 -1.091 0.000 0.745 142 P HA -0.068 nan 4.420 nan 0.000 0.257 142 P C 0.476 177.815 177.300 0.065 0.000 1.162 142 P CA 0.537 63.626 63.100 -0.019 0.000 0.762 142 P CB 0.311 32.055 31.700 0.073 0.000 0.753 143 K N 1.752 122.191 120.400 0.065 0.000 2.402 143 K HA 0.214 4.534 4.320 0.000 0.000 0.204 143 K C 0.237 176.957 176.600 0.200 0.000 1.056 143 K CA 0.285 56.634 56.287 0.103 0.000 1.069 143 K CB 0.637 33.152 32.500 0.026 0.000 0.888 143 K HN 0.360 nan 8.250 nan 0.000 0.546 144 K N 0.248 120.754 120.400 0.177 0.000 2.525 144 K HA 0.269 4.589 4.320 0.000 0.000 0.254 144 K C 0.492 176.861 176.600 -0.385 0.000 0.934 144 K CA -0.466 55.860 56.287 0.065 0.000 0.802 144 K CB 2.421 34.912 32.500 -0.015 0.000 1.295 144 K HN -0.198 nan 8.250 nan 0.000 0.433 145 R N 1.917 121.949 120.500 -0.780 0.000 2.159 145 R HA -0.305 4.035 4.340 0.000 0.000 0.252 145 R C 1.631 177.598 176.300 -0.555 0.000 1.144 145 R CA 2.494 57.910 56.100 -1.141 0.000 0.961 145 R CB 0.012 29.959 30.300 -0.589 0.000 0.877 145 R HN 0.575 nan 8.270 nan 0.000 0.444 146 K N 0.113 120.325 120.400 -0.313 0.000 2.032 146 K HA -0.255 4.065 4.320 0.000 0.000 0.218 146 K C 1.965 178.451 176.600 -0.191 0.000 1.054 146 K CA 2.501 58.669 56.287 -0.198 0.000 0.941 146 K CB -0.105 32.324 32.500 -0.119 0.000 0.720 146 K HN 0.190 nan 8.250 nan 0.000 0.449 147 E N -0.280 119.818 120.200 -0.170 0.000 2.051 147 E HA -0.146 4.204 4.350 0.000 0.000 0.192 147 E C 1.837 178.353 176.600 -0.139 0.000 0.991 147 E CA 1.431 57.756 56.400 -0.125 0.000 0.799 147 E CB -0.307 29.344 29.700 -0.082 0.000 0.748 147 E HN 0.450 nan 8.360 nan 0.000 0.449 148 A N 1.425 124.125 122.820 -0.200 0.000 1.908 148 A HA -0.236 4.084 4.320 0.000 0.000 0.218 148 A C 2.180 179.621 177.584 -0.238 0.000 1.181 148 A CA 1.954 53.895 52.037 -0.160 0.000 0.627 148 A CB -0.719 18.155 19.000 -0.211 0.000 0.818 148 A HN 0.394 nan 8.150 nan 0.000 0.445 149 M N -0.445 118.929 119.600 -0.377 0.000 2.267 149 M HA -0.105 4.375 4.480 0.000 0.000 0.263 149 M C 1.544 177.662 176.300 -0.303 0.000 1.063 149 M CA 1.765 56.749 55.300 -0.526 0.000 1.090 149 M CB -0.495 31.875 32.600 -0.383 0.000 1.392 149 M HN 0.398 nan 8.290 nan 0.000 0.422 150 L N 0.444 121.574 121.223 -0.154 0.000 2.465 150 L HA 0.050 4.390 4.340 0.000 0.000 0.224 150 L C 1.439 178.317 176.870 0.014 0.000 1.145 150 L CA 0.323 55.133 54.840 -0.049 0.000 0.834 150 L CB -0.649 41.379 42.059 -0.052 0.000 0.944 150 L HN 0.437 nan 8.230 nan 0.000 0.451 151 G N -1.485 107.331 108.800 0.027 0.000 2.887 151 G HA2 0.255 4.215 3.960 0.000 0.000 0.277 151 G HA3 0.255 4.215 3.960 0.000 0.000 0.277 151 G C -0.597 174.419 174.900 0.193 0.000 1.346 151 G CA -0.365 44.770 45.100 0.058 0.000 1.058 151 G HN -0.147 nan 8.290 nan 0.000 0.535 152 T N 1.698 116.329 114.554 0.129 0.000 2.738 152 T HA 0.268 4.618 4.350 0.000 0.000 0.277 152 T C 0.015 174.892 174.700 0.294 0.000 0.981 152 T CA 0.718 62.939 62.100 0.203 0.000 1.211 152 T CB -0.818 68.220 68.868 0.283 0.000 0.932 152 T HN 0.680 nan 8.240 nan 0.000 0.522 153 H N 0.206 119.350 119.070 0.123 0.000 2.990 153 H HA 0.670 5.226 4.556 0.000 0.000 0.343 153 H C -1.875 173.522 175.328 0.114 0.000 1.270 153 H CA -1.198 54.926 56.048 0.127 0.000 1.118 153 H CB 1.088 30.908 29.762 0.096 0.000 1.861 153 H HN 0.259 nan 8.280 nan 0.000 0.544 154 V N 2.519 122.544 119.914 0.184 0.000 2.482 154 V HA 0.211 4.331 4.120 0.000 0.000 0.295 154 V C 0.246 176.474 176.094 0.223 0.000 1.026 154 V CA -0.592 61.779 62.300 0.119 0.000 0.856 154 V CB 1.366 33.262 31.823 0.121 0.000 1.001 154 V HN 0.607 nan 8.190 nan 0.000 0.424 155 I N 5.244 125.935 120.570 0.201 0.000 2.349 155 I HA 0.091 4.261 4.170 0.000 0.000 0.302 155 I C -0.078 176.185 176.117 0.242 0.000 1.180 155 I CA 0.207 61.636 61.300 0.214 0.000 1.405 155 I CB -0.031 38.069 38.000 0.167 0.000 1.474 155 I HN 0.668 nan 8.210 nan 0.000 0.632 156 W N 7.568 128.894 121.300 0.042 0.000 2.565 156 W HA 0.078 4.738 4.660 0.000 0.000 0.325 156 W C 0.006 176.520 176.519 -0.009 0.000 1.408 156 W CA -0.811 56.547 57.345 0.021 0.000 1.350 156 W CB 0.057 29.526 29.460 0.014 0.000 1.426 156 W HN 0.391 nan 8.180 nan 0.000 0.538 157 D N 6.195 126.771 120.400 0.294 0.000 2.359 157 D HA 0.211 4.851 4.640 0.000 0.000 0.230 157 D C -0.148 176.084 176.300 -0.115 0.000 1.118 157 D CA -0.322 53.665 54.000 -0.023 0.000 0.844 157 D CB 0.328 41.152 40.800 0.040 0.000 1.059 157 D HN 0.294 nan 8.370 nan 0.000 0.493 158 I N 3.845 124.144 120.570 -0.451 0.000 2.587 158 I HA 0.379 4.549 4.170 0.000 0.000 0.284 158 I C 1.309 177.319 176.117 -0.180 0.000 1.134 158 I CA 0.600 61.636 61.300 -0.439 0.000 1.410 158 I CB 0.536 38.010 38.000 -0.878 0.000 1.392 158 I HN 0.502 nan 8.210 nan 0.000 0.545 159 G N 4.513 113.298 108.800 -0.024 0.000 2.677 159 G HA2 0.301 4.261 3.960 0.000 0.000 0.283 159 G HA3 0.301 4.261 3.960 0.000 0.000 0.283 159 G C 0.442 175.393 174.900 0.085 0.000 1.221 159 G CA -0.732 44.382 45.100 0.023 0.000 0.851 159 G HN 0.408 nan 8.290 nan 0.000 0.504 160 L N 0.068 121.335 121.223 0.072 0.000 2.010 160 L HA -0.133 4.207 4.340 0.000 0.000 0.219 160 L C 1.251 178.183 176.870 0.104 0.000 1.077 160 L CA 1.160 56.048 54.840 0.081 0.000 0.773 160 L CB -0.477 41.618 42.059 0.060 0.000 0.892 160 L HN 0.316 nan 8.230 nan 0.000 0.436 161 Q N 1.063 120.928 119.800 0.108 0.000 2.546 161 Q HA -0.020 4.320 4.340 0.000 0.000 0.237 161 Q C 1.563 177.679 176.000 0.194 0.000 1.333 161 Q CA 0.699 56.574 55.803 0.121 0.000 0.877 161 Q CB -0.022 28.780 28.738 0.106 0.000 1.629 161 Q HN 0.479 nan 8.270 nan 0.000 0.549 162 S N 0.500 116.313 115.700 0.189 0.000 2.408 162 S HA -0.218 4.252 4.470 0.000 0.000 0.241 162 S C 0.823 175.652 174.600 0.382 0.000 1.080 162 S CA 1.557 59.925 58.200 0.281 0.000 1.109 162 S CB -0.073 63.255 63.200 0.213 0.000 0.966 162 S HN 0.451 nan 8.310 nan 0.000 0.449 163 S N -0.442 115.383 115.700 0.208 0.000 2.621 163 S HA 0.678 5.148 4.470 0.000 0.000 0.302 163 S C -0.633 173.837 174.600 -0.217 0.000 1.093 163 S CA -0.692 57.540 58.200 0.054 0.000 1.017 163 S CB 1.676 64.872 63.200 -0.006 0.000 1.077 163 S HN 0.610 nan 8.310 nan 0.000 0.517 164 C N 2.303 121.228 119.300 -0.625 0.000 2.397 164 C HA 0.677 5.137 4.460 0.000 0.000 0.325 164 C C -0.277 174.515 174.990 -0.330 0.000 1.201 164 C CA -0.231 58.358 59.018 -0.714 0.000 1.377 164 C CB 0.079 26.820 27.740 -1.664 0.000 2.038 164 C HN 0.906 nan 8.230 nan 0.000 0.457 165 T N 7.101 121.559 114.554 -0.161 0.000 2.733 165 T HA 0.338 4.688 4.350 0.000 0.000 0.294 165 T C -0.209 174.519 174.700 0.046 0.000 0.956 165 T CA -0.027 62.053 62.100 -0.033 0.000 0.987 165 T CB 0.849 69.694 68.868 -0.039 0.000 0.920 165 T HN 0.779 nan 8.240 nan 0.000 0.470 166 M N 4.945 124.632 119.600 0.146 0.000 2.066 166 M HA 0.369 4.849 4.480 0.000 0.000 0.340 166 M C -1.042 175.375 176.300 0.195 0.000 1.053 166 M CA -0.717 54.694 55.300 0.186 0.000 0.983 166 M CB 0.541 33.303 32.600 0.269 0.000 1.520 166 M HN 0.267 nan 8.290 nan 0.000 0.428 167 V N 6.382 126.374 119.914 0.131 0.000 2.387 167 V HA 0.081 4.201 4.120 0.000 0.000 0.260 167 V C 0.205 176.366 176.094 0.111 0.000 1.054 167 V CA -0.373 61.993 62.300 0.111 0.000 0.967 167 V CB 0.700 32.568 31.823 0.076 0.000 1.036 167 V HN 0.613 nan 8.190 nan 0.000 0.481 168 V N 9.524 129.497 119.914 0.097 0.000 2.242 168 V HA 0.127 4.247 4.120 0.000 0.000 0.242 168 V C -1.779 174.295 176.094 -0.033 0.000 1.240 168 V CA -1.487 60.750 62.300 -0.104 0.000 1.211 168 V CB -0.118 31.576 31.823 -0.216 0.000 1.338 168 V HN 0.753 nan 8.190 nan 0.000 0.499 169 P HA -0.161 nan 4.420 nan 0.000 0.263 169 P C 0.318 177.728 177.300 0.184 0.000 1.175 169 P CA -0.101 63.085 63.100 0.143 0.000 0.761 169 P CB 0.469 32.258 31.700 0.148 0.000 0.794 170 W N 5.959 127.291 121.300 0.054 0.000 2.413 170 W HA 0.100 4.760 4.660 0.000 0.000 0.485 170 W C -1.211 175.312 176.519 0.008 0.000 0.967 170 W CA -0.122 57.235 57.345 0.020 0.000 1.797 170 W CB -0.527 28.909 29.460 -0.041 0.000 1.654 170 W HN 0.265 nan 8.180 nan 0.000 0.351 171 I N 5.637 125.929 120.570 -0.463 0.000 2.412 171 I HA 0.081 4.251 4.170 0.000 0.000 0.279 171 I C 0.176 175.886 176.117 -0.678 0.000 1.063 171 I CA -0.017 60.998 61.300 -0.474 0.000 1.193 171 I CB 0.781 38.714 38.000 -0.111 0.000 1.370 171 I HN 0.100 nan 8.210 nan 0.000 0.479 172 S N 3.886 119.017 115.700 -0.949 0.000 2.564 172 S HA 0.308 4.778 4.470 0.000 0.000 0.274 172 S C 0.796 175.140 174.600 -0.426 0.000 1.124 172 S CA -0.821 56.928 58.200 -0.751 0.000 0.869 172 S CB 1.387 63.910 63.200 -1.129 0.000 1.105 172 S HN 0.610 nan 8.310 nan 0.000 0.472 173 N N 1.993 120.487 118.700 -0.342 0.000 2.188 173 N HA -0.051 4.689 4.740 0.000 0.000 0.184 173 N C 0.693 176.103 175.510 -0.168 0.000 1.018 173 N CA 1.556 54.462 53.050 -0.240 0.000 0.858 173 N CB -1.380 36.940 38.487 -0.279 0.000 0.989 173 N HN 0.746 nan 8.380 nan 0.000 0.426 174 T N -2.091 112.343 114.554 -0.201 0.000 2.882 174 T HA 0.280 4.630 4.350 0.000 0.000 0.287 174 T C 1.386 176.111 174.700 0.043 0.000 0.992 174 T CA -0.135 61.923 62.100 -0.070 0.000 1.076 174 T CB 1.444 70.265 68.868 -0.077 0.000 0.961 174 T HN 0.330 nan 8.240 nan 0.000 0.490 175 T N -0.674 113.916 114.554 0.060 0.000 2.869 175 T HA -0.074 4.276 4.350 0.000 0.000 0.270 175 T C -0.010 174.622 174.700 -0.114 0.000 1.082 175 T CA 0.808 62.938 62.100 0.051 0.000 1.123 175 T CB -0.755 68.151 68.868 0.063 0.000 0.856 175 T HN 0.713 nan 8.240 nan 0.000 0.499 176 Y N -0.090 120.155 120.300 -0.092 0.000 2.544 176 Y HA 0.585 5.135 4.550 0.000 0.000 0.342 176 Y C 0.072 175.812 175.900 -0.266 0.000 1.062 176 Y CA -1.443 56.509 58.100 -0.246 0.000 1.023 176 Y CB 1.823 40.092 38.460 -0.318 0.000 1.308 176 Y HN -0.126 nan 8.280 nan 0.000 0.457 177 R N 1.782 122.125 120.500 -0.262 0.000 2.598 177 R HA 0.422 4.762 4.340 0.000 0.000 0.279 177 R C -0.945 175.344 176.300 -0.018 0.000 0.984 177 R CA -1.059 54.853 56.100 -0.312 0.000 0.999 177 R CB 1.416 31.283 30.300 -0.721 0.000 1.114 177 R HN 0.636 nan 8.270 nan 0.000 0.493 178 Q N 0.881 120.781 119.800 0.166 0.000 2.286 178 Q HA 0.062 4.402 4.340 0.000 0.000 0.257 178 Q C 0.569 176.833 176.000 0.440 0.000 0.941 178 Q CA 0.043 56.049 55.803 0.339 0.000 0.912 178 Q CB 1.153 30.052 28.738 0.269 0.000 1.192 178 Q HN 0.681 nan 8.270 nan 0.000 0.410 179 T N -0.422 114.391 114.554 0.432 0.000 3.440 179 T HA 0.109 4.459 4.350 0.000 0.000 0.260 179 T C 0.732 175.551 174.700 0.199 0.000 1.188 179 T CA 0.263 62.568 62.100 0.341 0.000 1.020 179 T CB -1.044 67.965 68.868 0.235 0.000 0.963 179 T HN 0.543 nan 8.240 nan 0.000 0.556 180 I N -3.975 116.723 120.570 0.214 0.000 2.969 180 I HA 0.572 4.742 4.170 0.000 0.000 0.307 180 I C -1.480 174.733 176.117 0.160 0.000 1.149 180 I CA -1.444 59.946 61.300 0.151 0.000 1.008 180 I CB 1.827 39.899 38.000 0.121 0.000 1.232 180 I HN -0.330 nan 8.210 nan 0.000 0.435 181 D N 3.302 123.777 120.400 0.126 0.000 2.402 181 D HA 0.160 4.800 4.640 0.000 0.000 0.268 181 D C -0.927 175.447 176.300 0.123 0.000 1.294 181 D CA 1.212 55.285 54.000 0.122 0.000 0.945 181 D CB 0.316 41.176 40.800 0.099 0.000 1.112 181 D HN 0.569 nan 8.370 nan 0.000 0.517 182 D N 0.754 121.237 120.400 0.139 0.000 2.479 182 D HA 0.128 4.768 4.640 0.000 0.000 0.246 182 D C 0.849 177.237 176.300 0.147 0.000 1.336 182 D CA -0.501 53.586 54.000 0.145 0.000 0.967 182 D CB 1.084 41.987 40.800 0.172 0.000 1.275 182 D HN -0.046 nan 8.370 nan 0.000 0.577 183 S N 2.419 118.200 115.700 0.136 0.000 2.393 183 S HA -0.259 4.211 4.470 0.000 0.000 0.234 183 S C 1.641 176.337 174.600 0.159 0.000 1.064 183 S CA 1.332 59.611 58.200 0.132 0.000 1.088 183 S CB -0.451 62.826 63.200 0.128 0.000 0.939 183 S HN 0.683 nan 8.310 nan 0.000 0.448 184 F N 1.742 121.710 119.950 0.029 0.000 2.126 184 F HA -0.158 4.369 4.527 0.000 0.000 0.299 184 F C 2.200 178.001 175.800 0.001 0.000 1.096 184 F CA 1.443 59.452 58.000 0.014 0.000 1.255 184 F CB -0.108 38.901 39.000 0.014 0.000 0.997 184 F HN 0.290 nan 8.300 nan 0.000 0.479 185 T N -1.337 113.249 114.554 0.055 0.000 3.223 185 T HA 0.113 4.463 4.350 0.000 0.000 0.259 185 T C 0.083 174.769 174.700 -0.025 0.000 1.015 185 T CA -0.543 61.513 62.100 -0.072 0.000 0.908 185 T CB -0.943 67.953 68.868 0.047 0.000 1.054 185 T HN 0.423 nan 8.240 nan 0.000 0.567 186 E N 0.669 120.855 120.200 -0.024 0.000 2.452 186 E HA 0.274 4.624 4.350 0.000 0.000 0.261 186 E C 1.094 177.671 176.600 -0.039 0.000 0.987 186 E CA -0.186 56.211 56.400 -0.004 0.000 0.926 186 E CB 0.546 30.229 29.700 -0.027 0.000 0.934 186 E HN 0.266 nan 8.360 nan 0.000 0.452 187 G N 2.655 111.477 108.800 0.037 0.000 2.683 187 G HA2 0.378 4.338 3.960 0.000 0.000 0.213 187 G HA3 0.378 4.338 3.960 0.000 0.000 0.213 187 G C 0.787 175.715 174.900 0.046 0.000 1.142 187 G CA 0.285 45.443 45.100 0.096 0.000 0.793 187 G HN 1.052 nan 8.290 nan 0.000 0.534 188 G N -1.040 107.632 108.800 -0.213 0.000 2.447 188 G HA2 -0.003 3.957 3.960 0.000 0.000 0.220 188 G HA3 -0.003 3.957 3.960 0.000 0.000 0.220 188 G C -1.013 173.488 174.900 -0.665 0.000 1.261 188 G CA -0.634 44.142 45.100 -0.540 0.000 1.000 188 G HN 0.453 nan 8.290 nan 0.000 0.515 189 Y N -0.902 119.464 120.300 0.109 0.000 2.341 189 Y HA 0.724 5.274 4.550 0.000 0.000 0.338 189 Y C 0.406 176.426 175.900 0.200 0.000 0.965 189 Y CA -0.908 57.272 58.100 0.134 0.000 1.108 189 Y CB 1.752 40.251 38.460 0.066 0.000 1.180 189 Y HN 0.480 nan 8.280 nan 0.000 0.458 190 I N 3.787 124.534 120.570 0.296 0.000 2.306 190 I HA 0.342 4.512 4.170 0.000 0.000 0.288 190 I C -0.267 175.916 176.117 0.110 0.000 1.036 190 I CA 0.108 61.513 61.300 0.175 0.000 1.221 190 I CB 0.648 38.597 38.000 -0.084 0.000 1.385 190 I HN 0.658 nan 8.210 nan 0.000 0.472 191 S N 5.575 121.352 115.700 0.128 0.000 2.536 191 S HA 0.866 5.336 4.470 0.000 0.000 0.298 191 S C -0.729 173.842 174.600 -0.048 0.000 1.083 191 S CA -0.754 57.457 58.200 0.018 0.000 0.995 191 S CB 2.048 65.294 63.200 0.077 0.000 1.058 191 S HN 0.162 nan 8.310 nan 0.000 0.488 192 V N 2.665 122.382 119.914 -0.328 0.000 2.540 192 V HA 0.681 4.801 4.120 0.000 0.000 0.302 192 V C -1.138 174.572 176.094 -0.640 0.000 1.035 192 V CA -0.520 61.565 62.300 -0.359 0.000 0.873 192 V CB 0.872 32.419 31.823 -0.461 0.000 0.992 192 V HN 0.924 nan 8.190 nan 0.000 0.428 193 F N 1.592 121.427 119.950 -0.192 0.000 2.650 193 F HA 0.547 5.074 4.527 0.000 0.000 0.320 193 F C -0.644 175.038 175.800 -0.196 0.000 1.091 193 F CA -1.002 56.891 58.000 -0.178 0.000 0.962 193 F CB 1.716 40.685 39.000 -0.051 0.000 1.363 193 F HN 0.320 nan 8.300 nan 0.000 0.482 194 Y N 1.707 122.125 120.300 0.196 0.000 2.613 194 Y HA 0.088 4.638 4.550 0.000 0.000 0.354 194 Y C 1.369 177.414 175.900 0.242 0.000 1.063 194 Y CA -0.135 58.043 58.100 0.129 0.000 1.384 194 Y CB 0.594 39.085 38.460 0.052 0.000 1.199 194 Y HN 0.549 nan 8.280 nan 0.000 0.517 195 Q N 1.975 121.929 119.800 0.256 0.000 2.045 195 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 195 Q C 1.662 177.717 176.000 0.092 0.000 0.991 195 Q CA 2.820 58.718 55.803 0.158 0.000 0.851 195 Q CB 0.056 28.838 28.738 0.073 0.000 0.911 195 Q HN 0.795 nan 8.270 nan 0.000 0.418 196 T N -3.370 111.257 114.554 0.123 0.000 3.393 196 T HA 0.366 4.716 4.350 0.000 0.000 0.231 196 T C -0.142 174.669 174.700 0.185 0.000 0.983 196 T CA 0.146 62.271 62.100 0.041 0.000 1.272 196 T CB 0.297 69.159 68.868 -0.009 0.000 1.214 196 T HN 0.389 nan 8.240 nan 0.000 0.368 197 R N 0.034 120.614 120.500 0.133 0.000 5.589 197 R HA 0.175 4.515 4.340 0.000 0.000 0.242 197 R C -1.968 174.351 176.300 0.032 0.000 0.936 197 R CA -0.823 55.317 56.100 0.067 0.000 1.469 197 R CB -0.131 30.159 30.300 -0.016 0.000 1.190 197 R HN 0.189 nan 8.270 nan 0.000 0.721 198 I N 4.223 124.832 120.570 0.065 0.000 2.792 198 I HA 0.037 4.207 4.170 0.000 0.000 0.284 198 I C 0.191 176.319 176.117 0.018 0.000 1.166 198 I CA 0.224 61.560 61.300 0.060 0.000 1.375 198 I CB 0.198 38.292 38.000 0.158 0.000 1.421 198 I HN 0.360 nan 8.210 nan 0.000 0.544 199 V N 8.095 128.010 119.914 0.001 0.000 2.394 199 V HA 0.474 4.594 4.120 0.000 0.000 0.282 199 V C 0.188 176.291 176.094 0.016 0.000 1.031 199 V CA -0.652 61.648 62.300 0.000 0.000 0.881 199 V CB 1.867 33.682 31.823 -0.013 0.000 0.982 199 V HN 0.537 nan 8.190 nan 0.000 0.451 200 V N 3.601 123.527 119.914 0.020 0.000 2.789 200 V HA 0.785 4.905 4.120 0.000 0.000 0.311 200 V C -2.384 173.721 176.094 0.018 0.000 1.073 200 V CA -1.920 60.398 62.300 0.029 0.000 0.921 200 V CB 1.582 33.430 31.823 0.043 0.000 1.009 200 V HN 0.687 nan 8.190 nan 0.000 0.426 201 P HA 0.385 nan 4.420 nan 0.000 0.282 201 P C 0.105 177.413 177.300 0.013 0.000 1.286 201 P CA -0.555 62.553 63.100 0.013 0.000 0.777 201 P CB 0.469 32.178 31.700 0.015 0.000 1.184 202 L N -0.952 120.277 121.223 0.010 0.000 2.456 202 L HA 0.006 4.346 4.340 0.000 0.000 0.246 202 L C 1.174 178.051 176.870 0.011 0.000 1.238 202 L CA -0.031 54.815 54.840 0.009 0.000 0.826 202 L CB -0.621 41.441 42.059 0.006 0.000 1.150 202 L HN 0.476 nan 8.230 nan 0.000 0.514 203 S N -1.638 114.068 115.700 0.010 0.000 3.270 203 S HA -0.190 4.280 4.470 0.000 0.000 0.330 203 S C 0.137 174.746 174.600 0.014 0.000 1.222 203 S CA 1.310 59.517 58.200 0.011 0.000 0.971 203 S CB -1.650 61.556 63.200 0.011 0.000 1.007 203 S HN 0.816 nan 8.310 nan 0.000 0.614 204 T N 2.256 116.819 114.554 0.016 0.000 2.876 204 T HA 0.536 4.886 4.350 0.000 0.000 0.289 204 T C -2.874 171.838 174.700 0.020 0.000 1.014 204 T CA -1.510 60.602 62.100 0.021 0.000 0.986 204 T CB 1.758 70.643 68.868 0.028 0.000 1.021 204 T HN -0.166 nan 8.240 nan 0.000 0.458 205 P HA 0.180 nan 4.420 nan 0.000 0.260 205 P C 0.493 177.807 177.300 0.023 0.000 1.207 205 P CA -0.173 62.936 63.100 0.016 0.000 0.780 205 P CB 0.418 32.123 31.700 0.009 0.000 0.789 206 R N 1.625 122.136 120.500 0.019 0.000 2.328 206 R HA -0.012 4.328 4.340 0.000 0.000 0.207 206 R C 0.303 176.619 176.300 0.028 0.000 1.056 206 R CA 0.723 56.836 56.100 0.022 0.000 1.016 206 R CB 0.056 30.362 30.300 0.010 0.000 0.872 206 R HN 0.592 nan 8.270 nan 0.000 0.471 207 E N 1.424 121.637 120.200 0.022 0.000 2.224 207 E HA 0.284 4.634 4.350 0.000 0.000 0.265 207 E C -0.327 176.272 176.600 -0.001 0.000 0.878 207 E CA -0.513 55.899 56.400 0.021 0.000 0.759 207 E CB 1.877 31.585 29.700 0.014 0.000 1.164 207 E HN -0.033 nan 8.360 nan 0.000 0.414 208 M N 0.280 119.876 119.600 -0.006 0.000 2.593 208 M HA 0.571 5.051 4.480 0.000 0.000 0.290 208 M C -1.418 174.831 176.300 -0.085 0.000 1.244 208 M CA -0.877 54.371 55.300 -0.087 0.000 0.857 208 M CB 1.865 34.331 32.600 -0.223 0.000 1.738 208 M HN 0.148 nan 8.290 nan 0.000 0.461 209 D N 2.801 123.131 120.400 -0.117 0.000 2.168 209 D HA 0.648 5.288 4.640 0.000 0.000 0.246 209 D C -0.478 175.788 176.300 -0.057 0.000 1.050 209 D CA -0.155 53.813 54.000 -0.053 0.000 0.857 209 D CB 2.400 43.195 40.800 -0.010 0.000 1.169 209 D HN 0.746 nan 8.370 nan 0.000 0.453 210 I N -0.524 120.075 120.570 0.048 0.000 2.355 210 I HA 0.394 4.564 4.170 0.000 0.000 0.288 210 I C -0.712 175.549 176.117 0.239 0.000 0.999 210 I CA -0.844 60.566 61.300 0.184 0.000 1.163 210 I CB 0.969 39.156 38.000 0.311 0.000 1.316 210 I HN 0.021 nan 8.210 nan 0.000 0.454 211 L N 6.193 127.568 121.223 0.255 0.000 2.350 211 L HA 0.702 5.042 4.340 0.000 0.000 0.275 211 L C 0.700 177.691 176.870 0.201 0.000 1.099 211 L CA -0.490 54.461 54.840 0.184 0.000 0.808 211 L CB 1.087 43.204 42.059 0.096 0.000 1.149 211 L HN 0.861 nan 8.230 nan 0.000 0.442 212 G N 2.107 110.952 108.800 0.075 0.000 2.544 212 G HA2 0.673 4.633 3.960 0.000 0.000 0.313 212 G HA3 0.673 4.633 3.960 0.000 0.000 0.313 212 G C -1.314 173.319 174.900 -0.445 0.000 1.316 212 G CA -0.265 44.838 45.100 0.005 0.000 0.944 212 G HN 0.273 nan 8.290 nan 0.000 0.489 213 F N 1.439 121.290 119.950 -0.165 0.000 2.482 213 F HA 0.585 5.112 4.527 0.000 0.000 0.331 213 F C 0.090 175.717 175.800 -0.287 0.000 1.115 213 F CA -1.125 56.764 58.000 -0.185 0.000 0.955 213 F CB 2.523 41.423 39.000 -0.166 0.000 1.136 213 F HN 0.336 nan 8.300 nan 0.000 0.452 214 V N 3.303 123.121 119.914 -0.159 0.000 2.513 214 V HA 0.853 4.973 4.120 0.000 0.000 0.299 214 V C -0.790 175.088 176.094 -0.359 0.000 1.035 214 V CA -0.167 61.861 62.300 -0.453 0.000 0.889 214 V CB 1.688 33.133 31.823 -0.630 0.000 0.988 214 V HN 0.900 nan 8.190 nan 0.000 0.440 215 S N 5.122 120.570 115.700 -0.420 0.000 2.579 215 S HA 0.873 5.343 4.470 0.000 0.000 0.272 215 S C -0.557 173.804 174.600 -0.398 0.000 1.141 215 S CA -0.308 57.683 58.200 -0.349 0.000 0.843 215 S CB 1.686 64.743 63.200 -0.238 0.000 1.122 215 S HN 1.642 nan 8.310 nan 0.000 0.468 216 A N 0.989 123.546 122.820 -0.438 0.000 2.328 216 A HA 0.589 4.909 4.320 0.000 0.000 0.284 216 A C 0.396 177.857 177.584 -0.205 0.000 1.160 216 A CA -0.584 51.156 52.037 -0.495 0.000 0.818 216 A CB -0.553 17.919 19.000 -0.881 0.000 1.087 216 A HN 1.001 nan 8.150 nan 0.000 0.504 217 C N 1.765 121.019 119.300 -0.076 0.000 2.657 217 C HA 0.077 4.537 4.460 0.000 0.000 0.404 217 C C 2.243 177.260 174.990 0.045 0.000 1.291 217 C CA 0.202 59.222 59.018 0.004 0.000 2.218 217 C CB -0.275 27.498 27.740 0.055 0.000 2.687 217 C HN 1.080 nan 8.230 nan 0.000 0.634 218 N N 1.186 119.896 118.700 0.016 0.000 2.503 218 N HA -0.217 4.523 4.740 0.000 0.000 0.189 218 N C 0.636 176.159 175.510 0.022 0.000 1.048 218 N CA 1.449 54.509 53.050 0.016 0.000 0.905 218 N CB -0.300 38.187 38.487 -0.001 0.000 0.951 218 N HN 0.855 nan 8.380 nan 0.000 0.446 219 D N -0.496 119.924 120.400 0.034 0.000 2.340 219 D HA -0.067 4.573 4.640 0.000 0.000 0.220 219 D C -0.187 176.072 176.300 -0.068 0.000 1.039 219 D CA -0.392 53.594 54.000 -0.024 0.000 0.866 219 D CB -0.557 40.223 40.800 -0.033 0.000 0.913 219 D HN 0.249 nan 8.370 nan 0.000 0.523 220 F N 2.151 122.031 119.950 -0.116 0.000 2.438 220 F HA 0.346 4.873 4.527 0.000 0.000 0.356 220 F C 0.432 176.165 175.800 -0.111 0.000 1.099 220 F CA -0.153 57.775 58.000 -0.120 0.000 1.185 220 F CB 0.869 39.831 39.000 -0.064 0.000 1.115 220 F HN -0.038 nan 8.300 nan 0.000 0.526 221 S N 5.040 120.504 115.700 -0.394 0.000 2.588 221 S HA 0.844 5.315 4.470 0.000 0.000 0.275 221 S C -1.069 173.469 174.600 -0.103 0.000 1.130 221 S CA -0.623 57.491 58.200 -0.142 0.000 0.855 221 S CB 1.481 64.614 63.200 -0.112 0.000 1.116 221 S HN 0.886 nan 8.310 nan 0.000 0.472 222 V N -0.527 119.365 119.914 -0.036 0.000 2.914 222 V HA 0.984 5.104 4.120 0.000 0.000 0.314 222 V C -0.587 175.388 176.094 -0.199 0.000 1.084 222 V CA -1.044 61.220 62.300 -0.060 0.000 0.963 222 V CB 1.445 33.086 31.823 -0.304 0.000 1.025 222 V HN 1.433 nan 8.190 nan 0.000 0.432 223 R N 2.816 123.268 120.500 -0.080 0.000 2.810 223 R HA 0.770 5.110 4.340 0.000 0.000 0.266 223 R C -0.543 175.829 176.300 0.119 0.000 1.061 223 R CA -0.856 55.228 56.100 -0.026 0.000 0.943 223 R CB 1.469 31.634 30.300 -0.225 0.000 1.237 223 R HN 1.107 nan 8.270 nan 0.000 0.459 224 L N 1.417 122.675 121.223 0.057 0.000 3.664 224 L HA -0.162 4.178 4.340 0.000 0.000 0.560 224 L C -0.664 176.199 176.870 -0.011 0.000 1.285 224 L CA -0.125 54.691 54.840 -0.039 0.000 0.864 224 L CB -0.492 41.402 42.059 -0.275 0.000 1.512 224 L HN 0.690 nan 8.230 nan 0.000 0.853 225 L N 3.125 124.345 121.223 -0.004 0.000 2.653 225 L HA 0.049 4.389 4.340 0.000 0.000 0.288 225 L C 0.713 177.438 176.870 -0.241 0.000 1.243 225 L CA 1.683 56.309 54.840 -0.356 0.000 0.906 225 L CB 0.263 42.152 42.059 -0.283 0.000 1.154 225 L HN 0.567 nan 8.230 nan 0.000 0.498 226 R N 2.611 122.947 120.500 -0.273 0.000 2.710 226 R HA 0.447 4.787 4.340 0.000 0.000 0.270 226 R C -1.390 174.866 176.300 -0.074 0.000 1.021 226 R CA -0.984 55.035 56.100 -0.136 0.000 0.889 226 R CB 0.840 31.073 30.300 -0.112 0.000 1.243 226 R HN 0.497 nan 8.270 nan 0.000 0.464 227 D N 1.708 122.075 120.400 -0.055 0.000 2.383 227 D HA 0.044 4.684 4.640 0.000 0.000 0.252 227 D C -0.371 175.841 176.300 -0.148 0.000 1.166 227 D CA 0.649 54.624 54.000 -0.040 0.000 0.879 227 D CB 1.746 42.533 40.800 -0.022 0.000 1.164 227 D HN 0.420 nan 8.370 nan 0.000 0.462 228 T N 0.184 114.553 114.554 -0.308 0.000 2.899 228 T HA 0.127 4.477 4.350 0.000 0.000 0.295 228 T C 1.535 176.138 174.700 -0.162 0.000 1.033 228 T CA -0.351 61.506 62.100 -0.405 0.000 1.084 228 T CB 0.766 69.117 68.868 -0.862 0.000 0.979 228 T HN 0.452 nan 8.240 nan 0.000 0.532 229 T N 0.215 114.725 114.554 -0.073 0.000 3.065 229 T HA 0.096 4.446 4.350 0.000 0.000 0.252 229 T C 1.374 176.139 174.700 0.107 0.000 1.099 229 T CA 0.441 62.561 62.100 0.033 0.000 1.063 229 T CB -0.408 68.494 68.868 0.058 0.000 0.948 229 T HN 0.809 nan 8.240 nan 0.000 0.506 230 H N 0.016 119.032 119.070 -0.090 0.000 2.567 230 H HA 0.370 4.926 4.556 0.000 0.000 0.276 230 H C -0.210 175.134 175.328 0.027 0.000 1.016 230 H CA 0.133 56.185 56.048 0.008 0.000 1.186 230 H CB 0.141 29.898 29.762 -0.008 0.000 1.351 230 H HN 0.335 nan 8.280 nan 0.000 0.605 231 I N 0.792 121.419 120.570 0.096 0.000 2.743 231 I HA 0.119 4.289 4.170 0.000 0.000 0.292 231 I C -1.173 174.967 176.117 0.037 0.000 1.343 231 I CA -0.525 60.813 61.300 0.064 0.000 1.038 231 I CB 1.967 40.017 38.000 0.083 0.000 1.311 231 I HN 0.177 nan 8.210 nan 0.000 0.426 232 E N 5.049 125.266 120.200 0.029 0.000 2.460 232 E HA 0.424 4.774 4.350 0.000 0.000 0.277 232 E C -1.460 175.150 176.600 0.017 0.000 1.010 232 E CA -0.744 55.668 56.400 0.020 0.000 0.838 232 E CB 1.679 31.386 29.700 0.012 0.000 1.448 232 E HN 0.555 nan 8.360 nan 0.000 0.462 233 Q N 0.604 120.412 119.800 0.014 0.000 2.139 233 Q HA 0.145 4.485 4.340 0.000 0.000 0.301 233 Q C -0.813 175.192 176.000 0.008 0.000 0.874 233 Q CA -0.457 55.353 55.803 0.012 0.000 1.116 233 Q CB 0.485 29.232 28.738 0.014 0.000 1.278 233 Q HN 0.256 nan 8.270 nan 0.000 0.426 234 K N 1.639 122.042 120.400 0.006 0.000 2.216 234 K HA -0.006 4.314 4.320 0.000 0.000 0.252 234 K C -0.041 176.561 176.600 0.004 0.000 1.335 234 K CA 1.251 57.540 56.287 0.004 0.000 1.323 234 K CB -0.864 31.637 32.500 0.002 0.000 0.776 234 K HN 0.603 nan 8.250 nan 0.000 0.491 235 A N 0.000 122.823 122.820 0.005 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.040 52.037 0.005 0.000 0.836 235 A CB 0.000 19.002 19.000 0.004 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486