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 2fm3_1_B DATA FIRST_RESID 17 DATA SEQUENCE MIERRKIAVI GSGQIGGXNI AYIVGKDNLA DXVVLFDIAE GIPQGKALDI DATA SEQUENCE THSMVMGSTS KVIGTXNDYA DISGSDVVII TASIXXRXKD XDRSELLFGN DATA SEQUENCE ARILDSVAEG VKKYCNAFVI CITNPLDVMV SHFQKVSGLP HNKVCGMAGV DATA SEQUENCE LDSSRFRTFI AQHFGVNASD VSANVIGGHG DGMVPATSSV SVPSSFIKQG DATA SEQUENCE XLITQEQXID EIVCHTRIAW KEVDNLTGTA YFAPAAAAVK MAEAYLKDKK DATA SEQUENCE AVVPCSAFCS NHYGVKGXIY MGVPTIIGKN GVEXDILELD LTPLEQKLLG DATA SEQUENCE ESINEVNTIS KVLDNAP 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.305 176.300 0.008 0.000 1.140 17 M CA 0.000 55.304 55.300 0.007 0.000 0.988 17 M CB 0.000 32.606 32.600 0.009 0.000 1.302 18 I N 3.172 123.746 120.570 0.007 0.000 2.598 18 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 18 I C 0.273 176.396 176.117 0.011 0.000 1.140 18 I CA 0.651 61.955 61.300 0.007 0.000 1.420 18 I CB 0.490 38.494 38.000 0.006 0.000 1.387 18 I HN 0.586 nan 8.210 nan 0.000 0.553 19 E N 6.044 126.253 120.200 0.014 0.000 2.288 19 E HA 0.411 4.761 4.350 -0.000 0.000 0.268 19 E C -0.556 176.057 176.600 0.022 0.000 0.885 19 E CA -0.767 55.645 56.400 0.019 0.000 0.767 19 E CB 1.548 31.262 29.700 0.023 0.000 1.220 19 E HN 0.314 nan 8.360 nan 0.000 0.427 20 R N 2.300 122.815 120.500 0.024 0.000 2.679 20 R HA 0.216 4.556 4.340 -0.000 0.000 0.268 20 R C 0.054 176.375 176.300 0.035 0.000 1.044 20 R CA -0.353 55.763 56.100 0.027 0.000 1.105 20 R CB 0.436 30.753 30.300 0.028 0.000 0.989 20 R HN 0.287 nan 8.270 nan 0.000 0.447 21 R N 2.344 122.867 120.500 0.038 0.000 2.539 21 R HA 0.153 4.493 4.340 -0.000 0.000 0.275 21 R C -0.016 176.319 176.300 0.058 0.000 1.077 21 R CA -0.057 56.074 56.100 0.053 0.000 1.097 21 R CB 0.434 30.766 30.300 0.054 0.000 1.018 21 R HN 0.510 nan 8.270 nan 0.000 0.483 22 K N 2.382 122.825 120.400 0.072 0.000 2.443 22 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 22 K C -1.010 175.635 176.600 0.076 0.000 0.933 22 K CA -0.458 55.869 56.287 0.066 0.000 0.792 22 K CB 1.194 33.731 32.500 0.061 0.000 1.185 22 K HN 0.484 nan 8.250 nan 0.000 0.425 23 I N 3.312 123.920 120.570 0.064 0.000 2.447 23 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 23 I C -0.521 175.621 176.117 0.042 0.000 1.023 23 I CA -0.902 60.433 61.300 0.058 0.000 1.083 23 I CB 2.002 40.038 38.000 0.060 0.000 1.245 23 I HN 0.693 nan 8.210 nan 0.000 0.434 24 A N 6.557 129.395 122.820 0.029 0.000 2.290 24 A HA 0.714 5.034 4.320 -0.000 0.000 0.310 24 A C -0.565 177.024 177.584 0.009 0.000 1.202 24 A CA -0.427 51.625 52.037 0.025 0.000 0.837 24 A CB 0.988 20.000 19.000 0.021 0.000 1.139 24 A HN 0.453 nan 8.150 nan 0.000 0.509 25 V N 4.870 124.800 119.914 0.028 0.000 2.313 25 V HA 0.221 4.341 4.120 -0.000 0.000 0.278 25 V C -0.465 175.660 176.094 0.052 0.000 1.017 25 V CA -0.441 61.871 62.300 0.020 0.000 0.823 25 V CB 1.007 32.846 31.823 0.026 0.000 1.010 25 V HN 0.685 nan 8.190 nan 0.000 0.443 26 I N 4.658 125.243 120.570 0.025 0.000 2.281 26 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 26 I C 0.861 177.030 176.117 0.087 0.000 1.085 26 I CA 0.165 61.509 61.300 0.072 0.000 1.257 26 I CB 0.101 38.103 38.000 0.003 0.000 1.430 26 I HN 0.857 nan 8.210 nan 0.000 0.489 27 G N 4.069 112.950 108.800 0.135 0.000 3.435 27 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.683 27 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.683 27 G C -0.139 174.770 174.900 0.015 0.000 1.189 27 G CA -0.846 44.292 45.100 0.065 0.000 1.069 27 G HN 0.480 nan 8.290 nan 0.000 0.508 28 S N 1.438 117.128 115.700 -0.017 0.000 2.526 28 S HA 0.523 4.993 4.470 -0.000 0.000 0.247 28 S C 1.466 176.024 174.600 -0.070 0.000 1.076 28 S CA 0.275 58.449 58.200 -0.043 0.000 1.105 28 S CB 0.597 63.761 63.200 -0.061 0.000 0.793 28 S HN 1.286 nan 8.310 nan 0.000 0.458 29 G N 1.038 109.795 108.800 -0.072 0.000 2.546 29 G HA2 0.133 4.093 3.960 -0.000 0.000 0.239 29 G HA3 0.133 4.093 3.960 -0.000 0.000 0.239 29 G C 0.864 175.674 174.900 -0.150 0.000 1.476 29 G CA -0.177 44.857 45.100 -0.109 0.000 1.064 29 G HN 0.228 nan 8.290 nan 0.000 0.561 30 Q N -0.863 118.794 119.800 -0.237 0.000 2.062 30 Q HA -0.149 4.191 4.340 -0.000 0.000 0.209 30 Q C 2.687 178.587 176.000 -0.167 0.000 0.996 30 Q CA 1.554 57.117 55.803 -0.401 0.000 0.859 30 Q CB -0.399 27.892 28.738 -0.745 0.000 0.920 30 Q HN 0.596 nan 8.270 nan 0.000 0.415 31 I N -0.015 120.518 120.570 -0.062 0.000 2.233 31 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 31 I C 2.450 178.574 176.117 0.013 0.000 1.093 31 I CA 1.036 62.352 61.300 0.026 0.000 1.380 31 I CB -0.746 37.273 38.000 0.030 0.000 1.067 31 I HN 0.227 nan 8.210 nan 0.000 0.413 32 G N 0.770 109.562 108.800 -0.013 0.000 2.440 32 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 32 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 32 G C 1.094 175.996 174.900 0.004 0.000 1.154 32 G CA 0.725 45.823 45.100 -0.003 0.000 0.767 32 G HN 0.486 nan 8.290 nan 0.000 0.552 36 I N 1.741 122.379 120.570 0.113 0.000 2.252 36 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 36 I C 2.388 178.570 176.117 0.107 0.000 1.102 36 I CA 1.553 62.910 61.300 0.095 0.000 1.385 36 I CB -0.127 37.906 38.000 0.055 0.000 1.064 36 I HN 0.122 nan 8.210 nan 0.000 0.414 37 A N 0.204 123.085 122.820 0.103 0.000 1.902 37 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 37 A C 2.300 179.986 177.584 0.170 0.000 1.181 37 A CA 1.560 53.659 52.037 0.102 0.000 0.623 37 A CB -1.002 18.038 19.000 0.067 0.000 0.818 37 A HN 0.479 nan 8.150 nan 0.000 0.443 38 Y N 0.723 121.044 120.300 0.034 0.000 2.097 38 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 38 Y C 2.105 178.033 175.900 0.047 0.000 1.152 38 Y CA 1.455 59.581 58.100 0.043 0.000 1.136 38 Y CB -0.267 38.231 38.460 0.064 0.000 0.975 38 Y HN 0.246 nan 8.280 nan 0.000 0.498 39 I N -1.017 119.629 120.570 0.127 0.000 2.252 39 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 39 I C 2.542 178.663 176.117 0.006 0.000 1.102 39 I CA 1.010 62.306 61.300 -0.007 0.000 1.385 39 I CB -1.636 36.389 38.000 0.041 0.000 1.064 39 I HN 0.089 nan 8.210 nan 0.000 0.414 40 V N 1.448 121.390 119.914 0.048 0.000 2.332 40 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 40 V C 2.683 178.797 176.094 0.033 0.000 1.055 40 V CA 2.145 64.470 62.300 0.043 0.000 1.038 40 V CB -1.470 30.387 31.823 0.056 0.000 0.651 40 V HN 0.513 nan 8.190 nan 0.000 0.450 41 G N -0.541 108.286 108.800 0.045 0.000 2.421 41 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.216 41 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.216 41 G C 1.623 176.528 174.900 0.008 0.000 1.171 41 G CA 1.026 46.150 45.100 0.041 0.000 0.775 41 G HN 0.503 nan 8.290 nan 0.000 0.543 42 K N 0.335 120.712 120.400 -0.038 0.000 2.063 42 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 42 K C 1.397 177.967 176.600 -0.049 0.000 1.048 42 K CA 1.728 57.964 56.287 -0.085 0.000 0.928 42 K CB -0.113 32.267 32.500 -0.199 0.000 0.713 42 K HN 0.142 nan 8.250 nan 0.000 0.442 43 D N 0.349 120.730 120.400 -0.032 0.000 2.340 43 D HA -0.069 4.571 4.640 -0.000 0.000 0.220 43 D C 0.098 176.397 176.300 -0.002 0.000 1.039 43 D CA 0.340 54.330 54.000 -0.016 0.000 0.866 43 D CB -0.283 40.513 40.800 -0.008 0.000 0.913 43 D HN 0.312 nan 8.370 nan 0.000 0.523 44 N N 0.125 118.828 118.700 0.005 0.000 2.721 44 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 44 N C 0.710 176.231 175.510 0.018 0.000 1.072 44 N CA 0.112 53.170 53.050 0.013 0.000 0.710 44 N CB -1.229 37.264 38.487 0.010 0.000 0.993 44 N HN 0.203 nan 8.380 nan 0.000 0.547 45 L N -1.315 119.922 121.223 0.023 0.000 2.217 45 L HA 0.449 4.789 4.340 -0.000 0.000 0.211 45 L C 0.883 177.776 176.870 0.038 0.000 1.107 45 L CA 1.950 56.808 54.840 0.030 0.000 0.783 45 L CB -0.199 41.883 42.059 0.037 0.000 0.919 45 L HN 0.450 nan 8.230 nan 0.000 0.442 46 A N -2.313 120.531 122.820 0.040 0.000 2.490 46 A HA 0.479 4.799 4.320 -0.000 0.000 0.292 46 A C -1.355 176.254 177.584 0.042 0.000 1.047 46 A CA -0.723 51.341 52.037 0.045 0.000 0.632 46 A CB -0.113 18.922 19.000 0.059 0.000 1.323 46 A HN 0.005 nan 8.150 nan 0.000 0.448 50 V N 4.968 124.905 119.914 0.038 0.000 2.376 50 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 50 V C -0.347 175.778 176.094 0.052 0.000 1.015 50 V CA -0.388 61.936 62.300 0.040 0.000 0.834 50 V CB 1.640 33.491 31.823 0.048 0.000 1.001 50 V HN 0.665 nan 8.190 nan 0.000 0.428 51 L N 5.785 127.029 121.223 0.035 0.000 2.260 51 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 51 L C -0.597 176.296 176.870 0.039 0.000 1.057 51 L CA -0.105 54.754 54.840 0.031 0.000 0.811 51 L CB 0.829 42.882 42.059 -0.010 0.000 1.184 51 L HN 0.568 nan 8.230 nan 0.000 0.429 52 F N 4.042 123.935 119.950 -0.095 0.000 2.443 52 F HA 0.566 5.093 4.527 -0.000 0.000 0.335 52 F C -0.299 175.419 175.800 -0.137 0.000 1.104 52 F CA -0.161 57.750 58.000 -0.148 0.000 1.013 52 F CB 1.185 40.064 39.000 -0.202 0.000 1.136 52 F HN 0.393 nan 8.300 nan 0.000 0.470 53 D N 4.626 124.607 120.400 -0.699 0.000 2.663 53 D HA 0.178 4.818 4.640 -0.000 0.000 0.233 53 D C 0.376 176.310 176.300 -0.611 0.000 1.240 53 D CA -0.308 53.444 54.000 -0.414 0.000 0.774 53 D CB 1.781 42.456 40.800 -0.209 0.000 1.443 53 D HN 0.628 nan 8.370 nan 0.000 0.441 54 I N -0.662 119.717 120.570 -0.318 0.000 2.852 54 I HA 0.342 4.512 4.170 -0.000 0.000 0.264 54 I C 1.064 177.075 176.117 -0.178 0.000 1.179 54 I CA 0.002 61.156 61.300 -0.244 0.000 1.480 54 I CB -0.061 37.895 38.000 -0.074 0.000 1.111 54 I HN 0.217 nan 8.210 nan 0.000 0.441 55 A N 2.639 125.372 122.820 -0.144 0.000 2.520 55 A HA 0.111 4.431 4.320 -0.000 0.000 0.245 55 A C 0.233 177.740 177.584 -0.128 0.000 1.072 55 A CA -0.019 51.952 52.037 -0.111 0.000 0.761 55 A CB -0.232 18.713 19.000 -0.091 0.000 1.004 55 A HN 0.490 nan 8.150 nan 0.000 0.499 56 E N 0.971 121.109 120.200 -0.102 0.000 2.360 56 E HA 0.352 4.702 4.350 -0.000 0.000 0.269 56 E C 1.358 177.904 176.600 -0.090 0.000 1.022 56 E CA 0.901 57.242 56.400 -0.099 0.000 0.887 56 E CB 0.560 30.215 29.700 -0.075 0.000 0.990 56 E HN 1.171 nan 8.360 nan 0.000 0.426 57 G N 3.584 112.328 108.800 -0.093 0.000 2.550 57 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.233 57 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.233 57 G C 1.060 175.908 174.900 -0.087 0.000 1.170 57 G CA 0.354 45.406 45.100 -0.081 0.000 0.693 57 G HN 0.504 nan 8.290 nan 0.000 0.512 58 I N 2.997 123.511 120.570 -0.093 0.000 2.087 58 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 58 I C 0.814 176.871 176.117 -0.100 0.000 1.054 58 I CA 2.492 63.735 61.300 -0.094 0.000 1.311 58 I CB -2.594 35.348 38.000 -0.096 0.000 1.024 58 I HN 0.310 nan 8.210 nan 0.000 0.402 59 P HA -0.153 nan 4.420 nan 0.000 0.218 59 P C 1.525 178.766 177.300 -0.098 0.000 1.149 59 P CA 1.525 64.559 63.100 -0.110 0.000 0.817 59 P CB 0.007 31.619 31.700 -0.147 0.000 0.785 60 Q N 0.130 119.870 119.800 -0.100 0.000 2.083 60 Q HA -0.000 4.340 4.340 -0.000 0.000 0.198 60 Q C 2.612 178.562 176.000 -0.084 0.000 0.969 60 Q CA 1.987 57.739 55.803 -0.086 0.000 0.838 60 Q CB -1.621 27.069 28.738 -0.079 0.000 0.900 60 Q HN 0.272 nan 8.270 nan 0.000 0.436 61 G N 0.858 109.608 108.800 -0.083 0.000 2.418 61 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 61 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 61 G C 1.248 176.085 174.900 -0.103 0.000 1.158 61 G CA 0.689 45.739 45.100 -0.084 0.000 0.771 61 G HN 0.227 nan 8.290 nan 0.000 0.545 62 K N 0.589 120.929 120.400 -0.101 0.000 2.057 62 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 62 K C 2.952 179.486 176.600 -0.110 0.000 1.050 62 K CA 0.912 57.133 56.287 -0.110 0.000 0.935 62 K CB -0.224 32.217 32.500 -0.099 0.000 0.715 62 K HN 0.252 nan 8.250 nan 0.000 0.439 63 A N 1.625 124.389 122.820 -0.092 0.000 1.940 63 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 63 A C 2.140 179.652 177.584 -0.120 0.000 1.176 63 A CA 1.293 53.283 52.037 -0.079 0.000 0.631 63 A CB -0.625 18.340 19.000 -0.059 0.000 0.814 63 A HN 0.148 nan 8.150 nan 0.000 0.446 64 L N -0.731 120.397 121.223 -0.159 0.000 2.027 64 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 64 L C 2.487 179.023 176.870 -0.558 0.000 1.074 64 L CA 1.634 56.313 54.840 -0.269 0.000 0.745 64 L CB -0.557 41.389 42.059 -0.189 0.000 0.898 64 L HN 0.418 nan 8.230 nan 0.000 0.433 65 D N 0.687 120.857 120.400 -0.384 0.000 2.097 65 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 65 D C 2.156 178.323 176.300 -0.221 0.000 0.989 65 D CA 1.438 55.234 54.000 -0.340 0.000 0.827 65 D CB -0.018 40.682 40.800 -0.166 0.000 0.966 65 D HN 0.259 nan 8.370 nan 0.000 0.456 66 I N 0.080 120.566 120.570 -0.141 0.000 2.286 66 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 66 I C 2.323 178.451 176.117 0.020 0.000 1.115 66 I CA 1.110 62.407 61.300 -0.006 0.000 1.392 66 I CB -0.407 37.613 38.000 0.033 0.000 1.065 66 I HN 0.032 nan 8.210 nan 0.000 0.418 67 T N -0.485 114.033 114.554 -0.061 0.000 2.699 67 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 67 T C 1.667 176.425 174.700 0.097 0.000 1.036 67 T CA 1.714 63.814 62.100 0.000 0.000 1.147 67 T CB -0.565 68.287 68.868 -0.027 0.000 0.862 67 T HN 0.521 nan 8.240 nan 0.000 0.446 68 H N 0.646 119.740 119.070 0.041 0.000 2.456 68 H HA -0.032 4.524 4.556 -0.000 0.000 0.296 68 H C 2.584 177.946 175.328 0.056 0.000 1.079 68 H CA 1.124 57.195 56.048 0.039 0.000 1.322 68 H CB 0.021 29.801 29.762 0.030 0.000 1.388 68 H HN 0.415 nan 8.280 nan 0.000 0.538 69 S N 0.208 116.021 115.700 0.189 0.000 2.527 69 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 69 S C 1.979 176.652 174.600 0.121 0.000 0.985 69 S CA 0.136 58.437 58.200 0.169 0.000 0.921 69 S CB 0.044 63.395 63.200 0.252 0.000 0.772 69 S HN 0.197 nan 8.310 nan 0.000 0.529 70 M N 1.424 121.088 119.600 0.107 0.000 2.108 70 M HA 0.004 4.484 4.480 -0.000 0.000 0.261 70 M C 2.317 178.651 176.300 0.056 0.000 1.066 70 M CA 1.095 56.438 55.300 0.072 0.000 1.107 70 M CB -1.535 31.104 32.600 0.065 0.000 1.356 70 M HN 0.419 nan 8.290 nan 0.000 0.406 71 V N 0.786 120.737 119.914 0.061 0.000 2.626 71 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 71 V C 1.836 177.952 176.094 0.038 0.000 1.067 71 V CA 0.978 63.304 62.300 0.044 0.000 1.081 71 V CB -0.325 31.522 31.823 0.041 0.000 0.686 71 V HN 0.442 nan 8.190 nan 0.000 0.468 72 M N 0.567 120.196 119.600 0.049 0.000 2.804 72 M HA 0.151 4.631 4.480 -0.000 0.000 0.208 72 M C 1.010 177.325 176.300 0.025 0.000 1.109 72 M CA 0.988 56.312 55.300 0.040 0.000 1.029 72 M CB -0.445 32.189 32.600 0.056 0.000 1.806 72 M HN 0.432 nan 8.290 nan 0.000 0.491 73 G N -0.957 107.850 108.800 0.012 0.000 5.364 73 G HA2 0.095 4.055 3.960 -0.000 0.000 0.220 73 G HA3 0.095 4.055 3.960 -0.000 0.000 0.220 73 G C -0.468 174.438 174.900 0.011 0.000 0.838 73 G CA -0.370 44.736 45.100 0.011 0.000 0.727 73 G HN 0.319 nan 8.290 nan 0.000 0.303 74 S N 0.081 115.790 115.700 0.015 0.000 2.549 74 S HA 0.582 5.052 4.470 -0.000 0.000 0.297 74 S C 1.295 175.909 174.600 0.023 0.000 1.115 74 S CA 0.483 58.693 58.200 0.016 0.000 1.059 74 S CB 1.464 64.673 63.200 0.015 0.000 1.046 74 S HN 0.509 nan 8.310 nan 0.000 0.506 75 T N 0.593 115.159 114.554 0.021 0.000 3.134 75 T HA 0.295 4.645 4.350 -0.000 0.000 0.260 75 T C 0.392 175.107 174.700 0.027 0.000 1.027 75 T CA -0.398 61.716 62.100 0.024 0.000 0.913 75 T CB -0.172 68.708 68.868 0.020 0.000 1.046 75 T HN 0.364 nan 8.240 nan 0.000 0.553 76 S N 2.121 117.838 115.700 0.028 0.000 2.558 76 S HA 0.238 4.708 4.470 -0.000 0.000 0.288 76 S C 0.164 174.785 174.600 0.034 0.000 1.318 76 S CA -0.239 57.980 58.200 0.031 0.000 1.056 76 S CB 0.588 63.808 63.200 0.034 0.000 0.853 76 S HN 0.484 nan 8.310 nan 0.000 0.505 77 K N 1.944 122.363 120.400 0.031 0.000 2.156 77 K HA 0.563 4.883 4.320 -0.000 0.000 0.271 77 K C -1.418 175.199 176.600 0.028 0.000 0.995 77 K CA -0.445 55.859 56.287 0.029 0.000 0.890 77 K CB 0.920 33.436 32.500 0.026 0.000 1.073 77 K HN 0.344 nan 8.250 nan 0.000 0.454 78 V N 6.243 126.170 119.914 0.022 0.000 2.524 78 V HA 0.416 4.536 4.120 -0.000 0.000 0.297 78 V C -0.598 175.497 176.094 0.001 0.000 1.035 78 V CA -0.781 61.529 62.300 0.018 0.000 0.867 78 V CB 1.056 32.893 31.823 0.022 0.000 1.004 78 V HN 0.727 nan 8.190 nan 0.000 0.426 79 I N 1.595 122.165 120.570 -0.000 0.000 2.892 79 I HA 1.055 5.225 4.170 -0.000 0.000 0.306 79 I C 0.245 176.348 176.117 -0.022 0.000 1.078 79 I CA -0.698 60.594 61.300 -0.013 0.000 1.032 79 I CB 2.475 40.471 38.000 -0.007 0.000 1.229 79 I HN 0.600 nan 8.210 nan 0.000 0.435 80 G N 1.194 109.968 108.800 -0.043 0.000 2.420 80 G HA2 0.658 4.618 3.960 -0.000 0.000 0.331 80 G HA3 0.658 4.618 3.960 -0.000 0.000 0.331 80 G C -0.974 173.873 174.900 -0.088 0.000 1.168 80 G CA -0.453 44.607 45.100 -0.067 0.000 0.936 80 G HN 0.882 nan 8.290 nan 0.000 0.479 84 D N 0.372 120.702 120.400 -0.118 0.000 2.471 84 D HA 0.312 4.952 4.640 -0.000 0.000 0.245 84 D C 0.443 176.852 176.300 0.181 0.000 1.116 84 D CA -0.548 53.501 54.000 0.081 0.000 0.853 84 D CB 0.674 41.468 40.800 -0.010 0.000 1.123 84 D HN 0.050 nan 8.370 nan 0.000 0.540 85 Y N 2.360 122.802 120.300 0.237 0.000 2.298 85 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 85 Y C 2.360 177.891 175.900 -0.615 0.000 1.164 85 Y CA 1.250 59.262 58.100 -0.146 0.000 1.229 85 Y CB 0.117 38.533 38.460 -0.073 0.000 0.977 85 Y HN 0.606 nan 8.280 nan 0.000 0.538 86 A N -0.249 122.155 122.820 -0.694 0.000 2.125 86 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 86 A C 1.617 178.942 177.584 -0.432 0.000 1.156 86 A CA 1.797 53.169 52.037 -1.108 0.000 0.671 86 A CB -0.423 18.255 19.000 -0.537 0.000 0.794 86 A HN 0.342 nan 8.150 nan 0.000 0.459 87 D N -0.196 120.084 120.400 -0.201 0.000 2.347 87 D HA -0.031 4.609 4.640 -0.000 0.000 0.215 87 D C 1.541 177.826 176.300 -0.026 0.000 0.976 87 D CA 0.985 54.944 54.000 -0.070 0.000 0.884 87 D CB -0.113 40.678 40.800 -0.015 0.000 0.915 87 D HN 0.793 nan 8.370 nan 0.000 0.526 88 I N -1.293 119.258 120.570 -0.032 0.000 3.875 88 I HA 0.114 4.284 4.170 -0.000 0.000 0.329 88 I C 0.413 176.572 176.117 0.070 0.000 1.295 88 I CA -0.434 60.886 61.300 0.033 0.000 1.129 88 I CB -0.050 37.981 38.000 0.053 0.000 1.008 88 I HN -0.267 nan 8.210 nan 0.000 0.413 89 S N 0.984 116.722 115.700 0.063 0.000 2.568 89 S HA 0.386 4.856 4.470 -0.000 0.000 0.282 89 S C 1.339 175.997 174.600 0.097 0.000 1.338 89 S CA 0.171 58.456 58.200 0.141 0.000 1.045 89 S CB 0.833 64.136 63.200 0.171 0.000 0.873 89 S HN 0.974 nan 8.310 nan 0.000 0.516 90 G N 1.435 110.296 108.800 0.101 0.000 2.166 90 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 90 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 90 G C 0.155 175.103 174.900 0.080 0.000 0.986 90 G CA 0.214 45.363 45.100 0.082 0.000 0.683 90 G HN 1.014 nan 8.290 nan 0.000 0.527 91 S N 0.615 116.365 115.700 0.082 0.000 2.531 91 S HA 0.291 4.761 4.470 -0.000 0.000 0.279 91 S C 1.196 175.853 174.600 0.095 0.000 1.305 91 S CA -0.086 58.160 58.200 0.077 0.000 1.058 91 S CB 0.924 64.161 63.200 0.063 0.000 0.899 91 S HN 0.325 nan 8.310 nan 0.000 0.493 92 D N 1.571 122.041 120.400 0.117 0.000 2.194 92 D HA 0.016 4.656 4.640 -0.000 0.000 0.204 92 D C 0.258 176.665 176.300 0.179 0.000 0.964 92 D CA 1.065 55.177 54.000 0.185 0.000 0.846 92 D CB 0.296 41.227 40.800 0.218 0.000 0.962 92 D HN 0.252 nan 8.370 nan 0.000 0.490 93 V N 0.975 120.956 119.914 0.112 0.000 2.841 93 V HA 0.346 4.466 4.120 -0.000 0.000 0.310 93 V C -0.295 175.789 176.094 -0.017 0.000 1.090 93 V CA -0.843 61.479 62.300 0.037 0.000 0.930 93 V CB 3.014 34.897 31.823 0.099 0.000 1.014 93 V HN -0.270 nan 8.190 nan 0.000 0.425 94 V N 5.210 125.061 119.914 -0.104 0.000 2.531 94 V HA 0.576 4.696 4.120 -0.000 0.000 0.301 94 V C -0.560 175.414 176.094 -0.200 0.000 1.034 94 V CA -0.371 61.857 62.300 -0.121 0.000 0.865 94 V CB 1.903 33.647 31.823 -0.131 0.000 0.995 94 V HN 0.701 nan 8.190 nan 0.000 0.424 95 I N 5.597 126.077 120.570 -0.150 0.000 2.436 95 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 95 I C -0.641 175.384 176.117 -0.153 0.000 1.010 95 I CA -0.469 60.729 61.300 -0.170 0.000 1.098 95 I CB 2.042 39.983 38.000 -0.098 0.000 1.266 95 I HN 0.430 nan 8.210 nan 0.000 0.434 96 I N 5.557 126.002 120.570 -0.207 0.000 2.307 96 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 96 I C 1.056 177.109 176.117 -0.106 0.000 1.021 96 I CA -0.016 61.186 61.300 -0.164 0.000 1.224 96 I CB 1.276 39.121 38.000 -0.257 0.000 1.376 96 I HN 0.679 nan 8.210 nan 0.000 0.470 97 T N 1.661 116.182 114.554 -0.054 0.000 3.040 97 T HA 0.334 4.684 4.350 -0.000 0.000 0.266 97 T C 0.770 175.460 174.700 -0.017 0.000 1.005 97 T CA -0.246 61.831 62.100 -0.039 0.000 0.906 97 T CB 0.292 69.144 68.868 -0.027 0.000 1.082 97 T HN 0.518 nan 8.240 nan 0.000 0.531 98 A N 1.986 124.810 122.820 0.006 0.000 2.546 98 A HA 0.562 4.882 4.320 -0.000 0.000 0.243 98 A C 0.686 178.280 177.584 0.016 0.000 1.063 98 A CA 0.224 52.280 52.037 0.032 0.000 0.757 98 A CB -0.327 18.721 19.000 0.081 0.000 0.991 98 A HN 1.244 nan 8.150 nan 0.000 0.503 99 S N 1.989 117.696 115.700 0.012 0.000 2.611 99 S HA 0.621 5.091 4.470 -0.000 0.000 0.268 99 S C -0.126 174.477 174.600 0.005 0.000 1.156 99 S CA -0.314 57.889 58.200 0.004 0.000 0.817 99 S CB 0.128 63.321 63.200 -0.012 0.000 1.122 99 S HN 1.527 nan 8.310 nan 0.000 0.466 109 R N 0.689 121.016 120.500 -0.290 0.000 2.303 109 R HA -0.053 4.287 4.340 -0.000 0.000 0.225 109 R C 1.677 177.873 176.300 -0.174 0.000 1.114 109 R CA 0.977 56.887 56.100 -0.316 0.000 1.007 109 R CB 0.020 30.069 30.300 -0.418 0.000 0.861 109 R HN 0.128 nan 8.270 nan 0.000 0.471 110 S N 0.989 116.610 115.700 -0.131 0.000 2.489 110 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 110 S C 0.677 175.231 174.600 -0.078 0.000 0.995 110 S CA 0.575 58.711 58.200 -0.107 0.000 0.934 110 S CB 0.112 63.257 63.200 -0.092 0.000 0.771 110 S HN 0.394 nan 8.310 nan 0.000 0.522 111 E N 1.120 121.295 120.200 -0.042 0.000 2.385 111 E HA 0.042 4.392 4.350 -0.000 0.000 0.201 111 E C 0.275 176.875 176.600 0.001 0.000 1.250 111 E CA 0.318 56.718 56.400 -0.001 0.000 1.104 111 E CB -0.324 29.389 29.700 0.021 0.000 1.174 111 E HN 0.484 nan 8.360 nan 0.000 0.461 112 L N -1.294 119.909 121.223 -0.034 0.000 3.515 112 L HA 0.112 4.452 4.340 -0.000 0.000 0.322 112 L C 1.269 178.100 176.870 -0.065 0.000 1.225 112 L CA -0.237 54.587 54.840 -0.027 0.000 1.104 112 L CB 0.016 42.050 42.059 -0.041 0.000 1.506 112 L HN 0.111 nan 8.230 nan 0.000 0.624 113 L N 1.291 122.425 121.223 -0.149 0.000 1.978 113 L HA -0.264 4.076 4.340 -0.000 0.000 0.235 113 L C 2.340 179.017 176.870 -0.322 0.000 1.094 113 L CA 2.581 57.221 54.840 -0.334 0.000 0.814 113 L CB -0.676 41.007 42.059 -0.627 0.000 0.911 113 L HN 0.121 nan 8.230 nan 0.000 0.442 114 F N -0.317 119.593 119.950 -0.067 0.000 2.126 114 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 114 F C 2.417 178.180 175.800 -0.061 0.000 1.096 114 F CA 1.254 59.212 58.000 -0.070 0.000 1.255 114 F CB -1.547 37.426 39.000 -0.043 0.000 0.997 114 F HN 0.292 nan 8.300 nan 0.000 0.479 115 G N 0.313 109.198 108.800 0.142 0.000 2.459 115 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 115 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 115 G C 1.563 176.479 174.900 0.026 0.000 1.183 115 G CA 1.167 46.312 45.100 0.074 0.000 0.776 115 G HN 0.253 nan 8.290 nan 0.000 0.552 116 N N 1.199 119.891 118.700 -0.013 0.000 2.244 116 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 116 N C 2.391 177.872 175.510 -0.049 0.000 1.016 116 N CA 1.088 54.122 53.050 -0.027 0.000 0.866 116 N CB -0.469 37.990 38.487 -0.046 0.000 0.980 116 N HN 0.323 nan 8.380 nan 0.000 0.430 117 A N 1.103 123.843 122.820 -0.133 0.000 1.933 117 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 117 A C 2.283 179.811 177.584 -0.094 0.000 1.175 117 A CA 1.175 53.034 52.037 -0.296 0.000 0.628 117 A CB -0.423 18.289 19.000 -0.479 0.000 0.814 117 A HN 0.190 nan 8.150 nan 0.000 0.444 118 R N -0.475 120.021 120.500 -0.006 0.000 2.075 118 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 118 R C 1.989 178.336 176.300 0.078 0.000 1.126 118 R CA 1.472 57.606 56.100 0.057 0.000 0.963 118 R CB -0.370 29.966 30.300 0.061 0.000 0.858 118 R HN 0.590 nan 8.270 nan 0.000 0.435 119 I N 0.748 121.360 120.570 0.070 0.000 2.127 119 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 119 I C 1.926 178.118 176.117 0.124 0.000 1.075 119 I CA 1.048 62.405 61.300 0.095 0.000 1.334 119 I CB -0.258 37.789 38.000 0.078 0.000 1.040 119 I HN 0.173 nan 8.210 nan 0.000 0.405 120 L N 0.446 121.750 121.223 0.135 0.000 2.261 120 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 120 L C 1.932 178.907 176.870 0.176 0.000 1.114 120 L CA 1.727 56.696 54.840 0.214 0.000 0.777 120 L CB -0.965 41.271 42.059 0.295 0.000 0.910 120 L HN 0.232 nan 8.230 nan 0.000 0.440 121 D N -1.242 119.242 120.400 0.141 0.000 2.117 121 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 121 D C 2.286 178.581 176.300 -0.008 0.000 0.987 121 D CA 1.433 55.464 54.000 0.051 0.000 0.829 121 D CB -0.010 40.839 40.800 0.082 0.000 0.961 121 D HN 0.253 nan 8.370 nan 0.000 0.460 122 S N 0.153 115.879 115.700 0.044 0.000 2.356 122 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 122 S C 2.397 176.941 174.600 -0.094 0.000 1.032 122 S CA 0.886 59.103 58.200 0.029 0.000 1.005 122 S CB -0.451 62.846 63.200 0.161 0.000 0.867 122 S HN 0.097 nan 8.310 nan 0.000 0.449 123 V N 2.465 122.400 119.914 0.035 0.000 2.343 123 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 123 V C 2.747 178.832 176.094 -0.015 0.000 1.051 123 V CA 1.587 63.897 62.300 0.016 0.000 1.036 123 V CB -1.480 30.462 31.823 0.198 0.000 0.654 123 V HN 0.547 nan 8.190 nan 0.000 0.451 124 A N -0.259 122.555 122.820 -0.011 0.000 1.908 124 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 124 A C 2.223 179.625 177.584 -0.303 0.000 1.181 124 A CA 1.831 53.664 52.037 -0.340 0.000 0.627 124 A CB -0.428 18.219 19.000 -0.589 0.000 0.818 124 A HN 0.511 nan 8.150 nan 0.000 0.445 125 E N -0.436 119.601 120.200 -0.272 0.000 2.107 125 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 125 E C 2.189 178.598 176.600 -0.318 0.000 0.982 125 E CA 1.009 57.252 56.400 -0.262 0.000 0.809 125 E CB -0.803 28.777 29.700 -0.200 0.000 0.756 125 E HN 0.567 nan 8.360 nan 0.000 0.459 126 G N 1.048 109.531 108.800 -0.527 0.000 2.433 126 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 126 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 126 G C 1.847 176.612 174.900 -0.226 0.000 1.186 126 G CA 1.003 45.703 45.100 -0.668 0.000 0.779 126 G HN 0.194 nan 8.290 nan 0.000 0.543 127 V N 1.004 120.819 119.914 -0.166 0.000 2.332 127 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 127 V C 2.691 178.759 176.094 -0.044 0.000 1.055 127 V CA 2.307 64.603 62.300 -0.006 0.000 1.038 127 V CB -0.440 31.463 31.823 0.133 0.000 0.651 127 V HN 0.450 nan 8.190 nan 0.000 0.450 128 K N 0.089 120.416 120.400 -0.121 0.000 2.152 128 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 128 K C 2.218 178.715 176.600 -0.172 0.000 1.048 128 K CA 1.924 58.121 56.287 -0.148 0.000 0.933 128 K CB -0.072 32.309 32.500 -0.199 0.000 0.721 128 K HN 0.464 nan 8.250 nan 0.000 0.447 129 K N -0.980 119.274 120.400 -0.242 0.000 2.168 129 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 129 K C 1.385 177.707 176.600 -0.464 0.000 1.049 129 K CA 0.753 56.794 56.287 -0.410 0.000 0.974 129 K CB 0.085 32.207 32.500 -0.631 0.000 0.792 129 K HN 0.093 nan 8.250 nan 0.000 0.463 130 Y N -0.020 120.257 120.300 -0.039 0.000 2.509 130 Y HA 0.148 4.698 4.550 -0.000 0.000 0.270 130 Y C 0.528 176.432 175.900 0.007 0.000 1.103 130 Y CA -0.494 57.605 58.100 -0.002 0.000 1.278 130 Y CB 0.471 38.946 38.460 0.026 0.000 1.087 130 Y HN 0.185 nan 8.280 nan 0.000 0.542 131 C N -2.137 117.231 119.300 0.113 0.000 3.006 131 C HA 0.343 4.803 4.460 -0.000 0.000 0.359 131 C C 0.604 175.623 174.990 0.049 0.000 1.103 131 C CA -1.634 57.435 59.018 0.083 0.000 1.286 131 C CB 0.573 28.371 27.740 0.098 0.000 1.694 131 C HN 0.605 nan 8.230 nan 0.000 0.511 132 N N 0.504 119.233 118.700 0.049 0.000 2.371 132 N HA -0.273 4.467 4.740 -0.000 0.000 0.235 132 N C 0.721 176.294 175.510 0.104 0.000 1.326 132 N CA 1.137 54.231 53.050 0.074 0.000 0.785 132 N CB -0.246 38.286 38.487 0.074 0.000 1.235 132 N HN 1.152 nan 8.380 nan 0.000 0.598 133 A N 0.256 123.125 122.820 0.082 0.000 2.366 133 A HA 0.405 4.725 4.320 -0.000 0.000 0.249 133 A C -0.113 177.496 177.584 0.041 0.000 1.084 133 A CA -0.234 51.846 52.037 0.071 0.000 0.794 133 A CB 0.265 19.287 19.000 0.036 0.000 1.034 133 A HN 0.231 nan 8.150 nan 0.000 0.491 134 F N 2.206 121.991 119.950 -0.276 0.000 2.405 134 F HA 0.525 5.052 4.527 -0.000 0.000 0.355 134 F C -0.364 175.247 175.800 -0.316 0.000 1.121 134 F CA -0.816 56.896 58.000 -0.479 0.000 1.112 134 F CB 1.016 39.215 39.000 -1.336 0.000 1.126 134 F HN 0.246 nan 8.300 nan 0.000 0.481 135 V N 8.002 127.509 119.914 -0.677 0.000 2.435 135 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 135 V C -0.064 175.545 176.094 -0.810 0.000 1.030 135 V CA -0.726 61.197 62.300 -0.629 0.000 0.881 135 V CB 1.637 33.152 31.823 -0.513 0.000 0.983 135 V HN 0.586 nan 8.190 nan 0.000 0.445 136 I N 4.301 124.494 120.570 -0.628 0.000 2.411 136 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 136 I C -0.220 175.669 176.117 -0.380 0.000 1.012 136 I CA -0.171 60.832 61.300 -0.495 0.000 1.119 136 I CB 1.567 39.350 38.000 -0.363 0.000 1.261 136 I HN 0.630 nan 8.210 nan 0.000 0.448 137 C N 6.959 126.047 119.300 -0.353 0.000 2.401 137 C HA 0.542 5.002 4.460 -0.000 0.000 0.365 137 C C 1.309 176.178 174.990 -0.201 0.000 1.250 137 C CA -0.138 58.702 59.018 -0.297 0.000 2.131 137 C CB 0.086 27.653 27.740 -0.288 0.000 2.445 137 C HN 0.860 nan 8.230 nan 0.000 0.550 138 I N 2.040 122.513 120.570 -0.161 0.000 4.530 138 I HA 0.047 4.217 4.170 -0.000 0.000 0.318 138 I C 0.976 177.036 176.117 -0.096 0.000 1.257 138 I CA 0.248 61.474 61.300 -0.123 0.000 1.301 138 I CB -0.275 37.668 38.000 -0.095 0.000 1.297 138 I HN 0.594 nan 8.210 nan 0.000 0.451 139 T N 3.104 117.604 114.554 -0.090 0.000 2.849 139 T HA -0.056 4.294 4.350 -0.000 0.000 0.289 139 T C 0.120 174.780 174.700 -0.066 0.000 1.010 139 T CA 0.638 62.698 62.100 -0.066 0.000 1.161 139 T CB -0.284 68.551 68.868 -0.055 0.000 0.989 139 T HN 0.215 nan 8.240 nan 0.000 0.523 140 N N 3.705 122.369 118.700 -0.061 0.000 2.515 140 N HA 0.258 4.998 4.740 -0.000 0.000 0.279 140 N C -2.379 173.080 175.510 -0.086 0.000 1.164 140 N CA -1.726 51.282 53.050 -0.070 0.000 0.982 140 N CB 0.781 39.213 38.487 -0.091 0.000 1.170 140 N HN 0.372 nan 8.380 nan 0.000 0.474 141 P HA -0.040 nan 4.420 nan 0.000 0.280 141 P C 0.875 178.139 177.300 -0.059 0.000 1.300 141 P CA -0.125 62.921 63.100 -0.090 0.000 0.785 141 P CB 0.774 32.408 31.700 -0.109 0.000 0.874 142 L N 4.329 125.534 121.223 -0.029 0.000 2.017 142 L HA -0.258 4.082 4.340 -0.000 0.000 0.234 142 L C 1.460 178.309 176.870 -0.034 0.000 1.097 142 L CA 2.433 57.253 54.840 -0.034 0.000 0.816 142 L CB -1.045 41.002 42.059 -0.020 0.000 0.914 142 L HN 0.370 nan 8.230 nan 0.000 0.444 143 D N -0.855 119.546 120.400 0.003 0.000 2.123 143 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 143 D C 2.178 178.490 176.300 0.021 0.000 0.992 143 D CA 1.562 55.581 54.000 0.031 0.000 0.833 143 D CB 0.019 40.855 40.800 0.060 0.000 0.954 143 D HN 0.345 nan 8.370 nan 0.000 0.455 144 V N 1.521 121.434 119.914 -0.002 0.000 2.379 144 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 144 V C 2.543 178.633 176.094 -0.006 0.000 1.044 144 V CA 1.037 63.335 62.300 -0.004 0.000 1.036 144 V CB -0.294 31.500 31.823 -0.049 0.000 0.664 144 V HN 0.169 nan 8.190 nan 0.000 0.453 145 M N -0.375 119.205 119.600 -0.035 0.000 2.108 145 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 145 M C 2.282 178.583 176.300 0.003 0.000 1.066 145 M CA 1.607 56.902 55.300 -0.008 0.000 1.107 145 M CB -1.161 31.414 32.600 -0.041 0.000 1.356 145 M HN 0.272 nan 8.290 nan 0.000 0.406 146 V N -0.534 119.316 119.914 -0.108 0.000 2.287 146 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 146 V C 2.639 178.507 176.094 -0.378 0.000 1.053 146 V CA 2.128 64.265 62.300 -0.271 0.000 1.027 146 V CB -0.934 30.642 31.823 -0.412 0.000 0.646 146 V HN 0.500 nan 8.190 nan 0.000 0.447 147 S N -1.071 114.461 115.700 -0.280 0.000 2.368 147 S HA -0.289 4.181 4.470 -0.000 0.000 0.225 147 S C 2.067 176.660 174.600 -0.011 0.000 1.030 147 S CA 2.093 60.231 58.200 -0.103 0.000 0.999 147 S CB -0.409 62.886 63.200 0.158 0.000 0.844 147 S HN 0.827 nan 8.310 nan 0.000 0.459 148 H N -0.294 118.744 119.070 -0.053 0.000 2.319 148 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 148 H C 1.769 177.055 175.328 -0.071 0.000 1.092 148 H CA 2.230 58.251 56.048 -0.045 0.000 1.302 148 H CB -0.643 29.099 29.762 -0.034 0.000 1.373 148 H HN 0.520 nan 8.280 nan 0.000 0.497 149 F N 0.732 120.604 119.950 -0.129 0.000 2.171 149 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 149 F C 2.615 178.275 175.800 -0.234 0.000 1.090 149 F CA 1.664 59.555 58.000 -0.182 0.000 1.293 149 F CB -0.223 38.686 39.000 -0.151 0.000 1.013 149 F HN 0.248 nan 8.300 nan 0.000 0.486 150 Q N 1.176 120.896 119.800 -0.133 0.000 2.079 150 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 150 Q C 2.094 177.912 176.000 -0.303 0.000 0.974 150 Q CA 1.776 57.468 55.803 -0.186 0.000 0.840 150 Q CB -0.171 28.512 28.738 -0.092 0.000 0.898 150 Q HN 0.468 nan 8.270 nan 0.000 0.430 151 K N 0.052 120.293 120.400 -0.265 0.000 1.991 151 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 151 K C 2.216 178.615 176.600 -0.336 0.000 1.049 151 K CA 2.037 58.171 56.287 -0.256 0.000 0.932 151 K CB -0.491 31.888 32.500 -0.201 0.000 0.717 151 K HN 0.265 nan 8.250 nan 0.000 0.441 152 V N -0.082 119.550 119.914 -0.469 0.000 2.407 152 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 152 V C 2.313 178.133 176.094 -0.456 0.000 1.055 152 V CA 2.130 64.158 62.300 -0.453 0.000 1.049 152 V CB -0.835 30.671 31.823 -0.528 0.000 0.662 152 V HN 0.358 nan 8.190 nan 0.000 0.455 153 S N 0.582 115.904 115.700 -0.630 0.000 2.414 153 S HA 0.255 4.725 4.470 -0.000 0.000 0.227 153 S C 1.974 176.358 174.600 -0.360 0.000 1.022 153 S CA 1.153 58.999 58.200 -0.590 0.000 0.958 153 S CB -0.244 62.396 63.200 -0.933 0.000 0.797 153 S HN 1.906 nan 8.310 nan 0.000 0.493 154 G N 0.574 109.176 108.800 -0.329 0.000 2.162 154 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 154 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 154 G C -0.129 174.649 174.900 -0.204 0.000 0.976 154 G CA 0.304 45.260 45.100 -0.240 0.000 0.655 154 G HN 0.499 nan 8.290 nan 0.000 0.533 155 L N 1.159 122.266 121.223 -0.193 0.000 2.452 155 L HA 0.462 4.802 4.340 -0.000 0.000 0.267 155 L C -1.433 175.355 176.870 -0.137 0.000 1.188 155 L CA -1.432 53.344 54.840 -0.106 0.000 0.821 155 L CB 0.038 42.092 42.059 -0.009 0.000 1.102 155 L HN -0.101 nan 8.230 nan 0.000 0.470 156 P HA -0.030 nan 4.420 nan 0.000 0.265 156 P C 0.486 177.769 177.300 -0.029 0.000 1.187 156 P CA 0.089 63.157 63.100 -0.052 0.000 0.766 156 P CB 0.325 32.051 31.700 0.043 0.000 0.820 157 H N 2.642 121.730 119.070 0.030 0.000 2.352 157 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 157 H C 1.594 177.044 175.328 0.204 0.000 1.097 157 H CA 1.919 58.009 56.048 0.069 0.000 1.311 157 H CB -0.395 29.305 29.762 -0.104 0.000 1.377 157 H HN 0.551 nan 8.280 nan 0.000 0.504 158 N N 1.079 119.960 118.700 0.301 0.000 2.550 158 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 158 N C 0.824 176.533 175.510 0.331 0.000 1.110 158 N CA 0.587 53.808 53.050 0.285 0.000 0.912 158 N CB 0.103 38.719 38.487 0.216 0.000 0.968 158 N HN 0.164 nan 8.380 nan 0.000 0.448 159 K N 0.574 121.147 120.400 0.288 0.000 2.399 159 K HA 0.278 4.598 4.320 -0.000 0.000 0.204 159 K C -0.505 176.176 176.600 0.136 0.000 1.023 159 K CA -0.147 56.342 56.287 0.336 0.000 1.127 159 K CB 1.345 33.977 32.500 0.220 0.000 0.856 159 K HN 0.024 nan 8.250 nan 0.000 0.514 160 V N 1.729 121.726 119.914 0.139 0.000 2.569 160 V HA 0.336 4.456 4.120 -0.000 0.000 0.301 160 V C -0.206 175.939 176.094 0.085 0.000 1.044 160 V CA -1.076 61.219 62.300 -0.007 0.000 0.874 160 V CB 1.851 33.717 31.823 0.071 0.000 1.002 160 V HN 0.403 nan 8.190 nan 0.000 0.424 161 C N 2.064 121.285 119.300 -0.131 0.000 3.323 161 C HA 1.048 5.508 4.460 -0.000 0.000 0.324 161 C C 0.202 175.103 174.990 -0.148 0.000 1.428 161 C CA -0.268 58.756 59.018 0.011 0.000 1.368 161 C CB 1.423 29.229 27.740 0.109 0.000 1.731 161 C HN 1.163 nan 8.230 nan 0.000 0.455 162 G N 0.697 109.453 108.800 -0.073 0.000 2.519 162 G HA2 0.621 4.581 3.960 -0.000 0.000 0.307 162 G HA3 0.621 4.581 3.960 -0.000 0.000 0.307 162 G C -1.002 173.840 174.900 -0.097 0.000 1.266 162 G CA -0.510 44.514 45.100 -0.126 0.000 0.970 162 G HN 0.958 nan 8.290 nan 0.000 0.481 163 M N 2.107 121.629 119.600 -0.130 0.000 2.120 163 M HA 0.606 5.086 4.480 -0.000 0.000 0.354 163 M C 0.272 176.450 176.300 -0.203 0.000 1.287 163 M CA -0.317 54.908 55.300 -0.124 0.000 1.103 163 M CB 0.695 33.228 32.600 -0.112 0.000 1.623 163 M HN 0.798 nan 8.290 nan 0.000 0.471 164 A N 4.267 126.963 122.820 -0.206 0.000 1.461 164 A HA 0.286 4.606 4.320 -0.000 0.000 0.209 164 A C 1.389 178.870 177.584 -0.171 0.000 1.769 164 A CA 0.508 52.321 52.037 -0.374 0.000 1.456 164 A CB -1.116 17.652 19.000 -0.386 0.000 1.363 164 A HN 0.739 nan 8.150 nan 0.000 0.395 165 G N 0.486 109.244 108.800 -0.070 0.000 2.505 165 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 165 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 165 G C 1.462 176.363 174.900 0.001 0.000 1.145 165 G CA 1.993 47.087 45.100 -0.011 0.000 0.761 165 G HN 0.585 nan 8.290 nan 0.000 0.571 166 V N 0.533 120.439 119.914 -0.013 0.000 2.343 166 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 166 V C 2.663 178.753 176.094 -0.005 0.000 1.051 166 V CA 1.731 64.031 62.300 -0.000 0.000 1.036 166 V CB -0.416 31.408 31.823 0.000 0.000 0.654 166 V HN 0.389 nan 8.190 nan 0.000 0.451 167 L N 0.379 121.586 121.223 -0.026 0.000 2.005 167 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 167 L C 2.158 179.041 176.870 0.022 0.000 1.072 167 L CA 2.102 56.936 54.840 -0.009 0.000 0.744 167 L CB -0.999 41.044 42.059 -0.027 0.000 0.895 167 L HN 0.306 nan 8.230 nan 0.000 0.433 168 D N -0.682 119.748 120.400 0.050 0.000 2.097 168 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 168 D C 2.194 178.543 176.300 0.081 0.000 0.989 168 D CA 1.682 55.736 54.000 0.091 0.000 0.827 168 D CB -0.158 40.714 40.800 0.120 0.000 0.966 168 D HN 0.374 nan 8.370 nan 0.000 0.456 169 S N 0.500 116.252 115.700 0.086 0.000 2.382 169 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 169 S C 2.224 176.868 174.600 0.074 0.000 1.027 169 S CA 0.818 59.102 58.200 0.140 0.000 0.991 169 S CB -0.105 63.158 63.200 0.104 0.000 0.823 169 S HN 0.159 nan 8.310 nan 0.000 0.469 170 S N 1.318 117.020 115.700 0.003 0.000 2.383 170 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 170 S C 1.928 176.429 174.600 -0.165 0.000 1.026 170 S CA 0.876 59.041 58.200 -0.058 0.000 0.981 170 S CB -0.136 63.034 63.200 -0.050 0.000 0.818 170 S HN 0.405 nan 8.310 nan 0.000 0.472 171 R N 0.062 120.439 120.500 -0.206 0.000 2.075 171 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 171 R C 2.026 177.906 176.300 -0.700 0.000 1.126 171 R CA 1.274 57.028 56.100 -0.578 0.000 0.963 171 R CB -0.409 29.663 30.300 -0.379 0.000 0.858 171 R HN 0.315 nan 8.270 nan 0.000 0.435 172 F N 1.818 121.570 119.950 -0.330 0.000 2.069 172 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 172 F C 1.971 177.723 175.800 -0.080 0.000 1.113 172 F CA 1.575 59.516 58.000 -0.098 0.000 1.214 172 F CB -0.332 38.670 39.000 0.003 0.000 0.978 172 F HN -0.145 nan 8.300 nan 0.000 0.474 173 R N -0.856 119.579 120.500 -0.109 0.000 2.096 173 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 173 R C 2.107 178.336 176.300 -0.118 0.000 1.127 173 R CA 1.952 57.956 56.100 -0.159 0.000 0.968 173 R CB -0.985 29.256 30.300 -0.098 0.000 0.861 173 R HN 0.242 nan 8.270 nan 0.000 0.440 174 T N 0.827 115.267 114.554 -0.191 0.000 2.746 174 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 174 T C 1.345 176.047 174.700 0.002 0.000 1.039 174 T CA 1.267 63.271 62.100 -0.159 0.000 1.142 174 T CB -0.180 68.502 68.868 -0.311 0.000 0.866 174 T HN 0.065 nan 8.240 nan 0.000 0.444 175 F N 0.990 120.946 119.950 0.010 0.000 2.206 175 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 175 F C 2.149 177.975 175.800 0.045 0.000 1.090 175 F CA -0.394 57.624 58.000 0.030 0.000 1.323 175 F CB -1.158 37.864 39.000 0.036 0.000 1.028 175 F HN 0.151 nan 8.300 nan 0.000 0.492 176 I N 0.173 120.853 120.570 0.184 0.000 2.142 176 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 176 I C 2.655 178.893 176.117 0.202 0.000 1.078 176 I CA 1.393 62.768 61.300 0.126 0.000 1.343 176 I CB -0.850 37.141 38.000 -0.014 0.000 1.046 176 I HN 0.089 nan 8.210 nan 0.000 0.405 177 A N -0.082 122.818 122.820 0.133 0.000 1.940 177 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 177 A C 2.252 179.908 177.584 0.119 0.000 1.176 177 A CA 1.718 53.831 52.037 0.127 0.000 0.631 177 A CB -0.632 18.400 19.000 0.054 0.000 0.814 177 A HN 0.466 nan 8.150 nan 0.000 0.446 178 Q N -1.620 118.252 119.800 0.120 0.000 2.119 178 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 178 Q C 2.121 178.146 176.000 0.042 0.000 0.972 178 Q CA 1.468 57.327 55.803 0.094 0.000 0.847 178 Q CB -0.247 28.579 28.738 0.147 0.000 0.903 178 Q HN 0.909 nan 8.270 nan 0.000 0.433 179 H N -0.868 118.165 119.070 -0.062 0.000 2.357 179 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 179 H C 0.992 176.131 175.328 -0.314 0.000 1.082 179 H CA 1.311 57.214 56.048 -0.242 0.000 1.342 179 H CB 0.110 29.610 29.762 -0.437 0.000 1.389 179 H HN 0.260 nan 8.280 nan 0.000 0.511 180 F N 0.196 120.062 119.950 -0.142 0.000 2.789 180 F HA 0.209 4.736 4.527 -0.000 0.000 0.300 180 F C 1.861 177.563 175.800 -0.164 0.000 1.132 180 F CA 0.768 58.630 58.000 -0.231 0.000 1.404 180 F CB 0.113 38.973 39.000 -0.234 0.000 1.114 180 F HN 0.336 nan 8.300 nan 0.000 0.584 181 G N 1.411 110.230 108.800 0.031 0.000 2.246 181 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.273 181 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.273 181 G C -0.060 174.861 174.900 0.035 0.000 1.055 181 G CA 0.291 45.400 45.100 0.015 0.000 0.851 181 G HN 0.545 nan 8.290 nan 0.000 0.500 182 V N -3.486 116.461 119.914 0.054 0.000 3.113 182 V HA 0.828 4.948 4.120 -0.000 0.000 0.316 182 V C 0.542 176.650 176.094 0.023 0.000 1.125 182 V CA -1.523 60.796 62.300 0.032 0.000 1.026 182 V CB 1.887 33.722 31.823 0.020 0.000 1.080 182 V HN 0.350 nan 8.190 nan 0.000 0.444 183 N N 1.562 120.268 118.700 0.010 0.000 2.414 183 N HA 0.131 4.871 4.740 -0.000 0.000 0.268 183 N C 1.166 176.676 175.510 0.001 0.000 1.286 183 N CA 0.844 53.896 53.050 0.003 0.000 0.896 183 N CB 1.354 39.840 38.487 -0.002 0.000 1.093 183 N HN 1.067 nan 8.380 nan 0.000 0.480 184 A N 3.316 126.135 122.820 -0.002 0.000 2.024 184 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 184 A C 2.157 179.729 177.584 -0.019 0.000 1.164 184 A CA 1.639 53.668 52.037 -0.013 0.000 0.643 184 A CB -0.498 18.486 19.000 -0.025 0.000 0.806 184 A HN 0.708 nan 8.150 nan 0.000 0.451 185 S N 0.005 115.695 115.700 -0.015 0.000 2.469 185 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 185 S C 0.819 175.411 174.600 -0.014 0.000 0.998 185 S CA 1.146 59.337 58.200 -0.015 0.000 0.957 185 S CB -0.243 62.950 63.200 -0.012 0.000 0.764 185 S HN 0.603 nan 8.310 nan 0.000 0.514 186 D N 0.900 121.292 120.400 -0.013 0.000 2.342 186 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 186 D C -0.369 175.920 176.300 -0.019 0.000 1.101 186 D CA 0.190 54.182 54.000 -0.014 0.000 0.837 186 D CB 0.520 41.313 40.800 -0.011 0.000 0.938 186 D HN 0.148 nan 8.370 nan 0.000 0.508 187 V N 0.906 120.805 119.914 -0.025 0.000 2.398 187 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 187 V C 0.228 176.297 176.094 -0.042 0.000 1.026 187 V CA -0.616 61.661 62.300 -0.038 0.000 0.868 187 V CB 1.837 33.631 31.823 -0.048 0.000 0.982 187 V HN -0.046 nan 8.190 nan 0.000 0.443 188 S N 4.116 119.794 115.700 -0.037 0.000 2.442 188 S HA 0.852 5.322 4.470 -0.000 0.000 0.297 188 S C -0.371 174.202 174.600 -0.045 0.000 1.131 188 S CA 0.113 58.298 58.200 -0.025 0.000 1.092 188 S CB 0.920 64.117 63.200 -0.006 0.000 0.998 188 S HN 1.308 nan 8.310 nan 0.000 0.478 189 A N 4.720 127.521 122.820 -0.032 0.000 2.532 189 A HA 0.611 4.931 4.320 -0.000 0.000 0.296 189 A C -1.242 176.423 177.584 0.136 0.000 1.058 189 A CA -0.956 51.064 52.037 -0.028 0.000 0.729 189 A CB 0.974 19.770 19.000 -0.340 0.000 1.285 189 A HN 0.796 nan 8.150 nan 0.000 0.396 190 N N -0.254 118.586 118.700 0.233 0.000 2.370 190 N HA 0.692 5.432 4.740 -0.000 0.000 0.303 190 N C -1.153 174.513 175.510 0.260 0.000 1.103 190 N CA -0.533 52.644 53.050 0.211 0.000 0.848 190 N CB 2.378 40.943 38.487 0.131 0.000 1.235 190 N HN 0.369 nan 8.380 nan 0.000 0.496 191 V N 2.738 122.735 119.914 0.139 0.000 2.483 191 V HA 0.533 4.653 4.120 -0.000 0.000 0.297 191 V C -0.165 175.930 176.094 0.002 0.000 1.027 191 V CA -0.630 61.684 62.300 0.025 0.000 0.855 191 V CB 0.752 32.575 31.823 0.001 0.000 0.995 191 V HN 0.569 nan 8.190 nan 0.000 0.424 192 I N 1.764 122.312 120.570 -0.037 0.000 3.264 192 I HA 1.089 5.259 4.170 -0.000 0.000 0.309 192 I C 0.509 176.578 176.117 -0.080 0.000 1.099 192 I CA -0.624 60.623 61.300 -0.087 0.000 0.989 192 I CB 2.031 39.925 38.000 -0.175 0.000 1.250 192 I HN 0.902 nan 8.210 nan 0.000 0.478 193 G N 0.516 109.252 108.800 -0.107 0.000 2.698 193 G HA2 0.133 4.093 3.960 -0.000 0.000 0.225 193 G HA3 0.133 4.093 3.960 -0.000 0.000 0.225 193 G C -0.071 174.817 174.900 -0.020 0.000 1.345 193 G CA -0.502 44.558 45.100 -0.065 0.000 0.871 193 G HN 1.369 nan 8.290 nan 0.000 0.540 194 G N -1.354 107.444 108.800 -0.003 0.000 2.544 194 G HA2 0.483 4.443 3.960 -0.000 0.000 0.242 194 G HA3 0.483 4.443 3.960 -0.000 0.000 0.242 194 G C 0.185 175.113 174.900 0.048 0.000 1.247 194 G CA 0.582 45.696 45.100 0.024 0.000 0.840 194 G HN 1.418 nan 8.290 nan 0.000 0.578 195 H N 0.528 119.570 119.070 -0.048 0.000 3.198 195 H HA 0.471 5.027 4.556 -0.000 0.000 0.255 195 H C 0.740 176.016 175.328 -0.086 0.000 1.729 195 H CA 0.614 56.624 56.048 -0.062 0.000 1.495 195 H CB -0.473 29.245 29.762 -0.073 0.000 1.807 195 H HN 0.655 nan 8.280 nan 0.000 0.554 196 G N 1.947 110.628 108.800 -0.199 0.000 2.706 196 G HA2 0.026 3.986 3.960 -0.000 0.000 0.307 196 G HA3 0.026 3.986 3.960 -0.000 0.000 0.307 196 G C -0.019 174.815 174.900 -0.110 0.000 1.307 196 G CA -0.477 44.493 45.100 -0.216 0.000 0.790 196 G HN 0.329 nan 8.290 nan 0.000 0.503 197 D N 0.056 120.427 120.400 -0.049 0.000 2.218 197 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 197 D C 2.267 178.563 176.300 -0.006 0.000 0.976 197 D CA 1.438 55.443 54.000 0.008 0.000 0.853 197 D CB -0.152 40.669 40.800 0.035 0.000 0.939 197 D HN 0.442 nan 8.370 nan 0.000 0.481 198 G N 1.127 109.916 108.800 -0.020 0.000 2.848 198 G HA2 0.025 3.985 3.960 -0.000 0.000 0.208 198 G HA3 0.025 3.985 3.960 -0.000 0.000 0.208 198 G C 0.971 175.857 174.900 -0.023 0.000 1.152 198 G CA -0.231 44.859 45.100 -0.016 0.000 0.789 198 G HN 0.248 nan 8.290 nan 0.000 0.531 199 M N -0.333 119.249 119.600 -0.029 0.000 2.252 199 M HA 0.370 4.850 4.480 -0.000 0.000 0.329 199 M C -0.917 175.352 176.300 -0.051 0.000 1.101 199 M CA 0.282 55.563 55.300 -0.031 0.000 1.117 199 M CB 1.109 33.699 32.600 -0.016 0.000 1.563 199 M HN -0.214 nan 8.290 nan 0.000 0.445 200 V N 4.076 123.954 119.914 -0.060 0.000 2.275 200 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 200 V C -2.292 173.727 176.094 -0.124 0.000 1.028 200 V CA -1.535 60.721 62.300 -0.073 0.000 0.810 200 V CB 0.736 32.536 31.823 -0.037 0.000 1.043 200 V HN 0.732 nan 8.190 nan 0.000 0.453 201 P HA 0.221 nan 4.420 nan 0.000 0.273 201 P C 0.057 177.252 177.300 -0.176 0.000 1.319 201 P CA 0.054 62.808 63.100 -0.578 0.000 0.885 201 P CB 0.692 31.647 31.700 -1.242 0.000 1.015 202 A N 3.453 126.319 122.820 0.077 0.000 2.770 202 A HA 0.115 4.435 4.320 -0.000 0.000 0.292 202 A C 1.660 179.422 177.584 0.295 0.000 1.604 202 A CA 0.240 52.379 52.037 0.169 0.000 1.271 202 A CB -0.940 18.152 19.000 0.153 0.000 1.075 202 A HN 0.564 nan 8.150 nan 0.000 0.573 203 T N -0.676 114.045 114.554 0.279 0.000 2.977 203 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 203 T C 1.762 176.577 174.700 0.192 0.000 1.105 203 T CA 1.604 63.887 62.100 0.306 0.000 1.116 203 T CB -0.464 68.559 68.868 0.258 0.000 0.878 203 T HN 0.944 nan 8.240 nan 0.000 0.509 204 S N 1.762 117.553 115.700 0.151 0.000 2.461 204 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 204 S C 2.089 176.751 174.600 0.104 0.000 1.005 204 S CA 0.695 58.962 58.200 0.112 0.000 0.942 204 S CB -0.629 62.626 63.200 0.091 0.000 0.776 204 S HN 0.717 nan 8.310 nan 0.000 0.514 205 S N 0.439 116.214 115.700 0.125 0.000 2.575 205 S HA 0.302 4.772 4.470 -0.000 0.000 0.215 205 S C 0.338 174.987 174.600 0.082 0.000 0.966 205 S CA -0.492 57.769 58.200 0.102 0.000 0.911 205 S CB -0.343 62.928 63.200 0.118 0.000 0.780 205 S HN 0.251 nan 8.310 nan 0.000 0.514 206 V N 3.525 123.490 119.914 0.085 0.000 2.555 206 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 206 V C 0.358 176.476 176.094 0.040 0.000 1.044 206 V CA 0.167 62.484 62.300 0.029 0.000 1.026 206 V CB 0.796 32.623 31.823 0.007 0.000 0.981 206 V HN 0.706 nan 8.190 nan 0.000 0.480 207 S N 3.279 118.989 115.700 0.016 0.000 2.546 207 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 207 S C -0.421 174.191 174.600 0.021 0.000 1.121 207 S CA -0.656 57.560 58.200 0.028 0.000 0.887 207 S CB 2.078 65.281 63.200 0.005 0.000 1.094 207 S HN 0.206 nan 8.310 nan 0.000 0.474 208 V N 0.768 120.715 119.914 0.055 0.000 3.473 208 V HA 0.262 4.382 4.120 -0.000 0.000 0.253 208 V C -1.205 174.898 176.094 0.015 0.000 1.340 208 V CA 0.309 62.613 62.300 0.006 0.000 1.103 208 V CB -0.276 31.479 31.823 -0.114 0.000 0.881 208 V HN 0.836 nan 8.190 nan 0.000 0.451 209 P HA 0.205 nan 4.420 nan 0.000 0.320 209 P C 1.319 178.634 177.300 0.025 0.000 1.402 209 P CA 1.205 64.275 63.100 -0.050 0.000 0.873 209 P CB 0.189 31.866 31.700 -0.039 0.000 2.179 210 S N -1.192 114.568 115.700 0.100 0.000 2.366 210 S HA -0.331 4.139 4.470 -0.000 0.000 0.256 210 S C 2.047 176.668 174.600 0.035 0.000 1.360 210 S CA 2.397 60.636 58.200 0.065 0.000 1.742 210 S CB -2.697 60.524 63.200 0.035 0.000 2.399 210 S HN 0.560 nan 8.310 nan 0.000 0.631 211 S N 0.437 116.108 115.700 -0.049 0.000 2.383 211 S HA 0.118 4.588 4.470 -0.000 0.000 0.227 211 S C 1.403 175.939 174.600 -0.106 0.000 1.026 211 S CA 1.207 59.327 58.200 -0.135 0.000 0.981 211 S CB -0.621 62.408 63.200 -0.284 0.000 0.818 211 S HN 0.644 nan 8.310 nan 0.000 0.472 212 F N 1.153 121.146 119.950 0.072 0.000 2.234 212 F HA 0.059 4.586 4.527 -0.000 0.000 0.299 212 F C 2.022 177.910 175.800 0.147 0.000 1.087 212 F CA 0.797 58.882 58.000 0.142 0.000 1.340 212 F CB -0.193 38.978 39.000 0.285 0.000 1.031 212 F HN 0.221 nan 8.300 nan 0.000 0.500 213 I N 0.201 120.939 120.570 0.280 0.000 2.163 213 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 213 I C 2.153 178.348 176.117 0.130 0.000 1.081 213 I CA 1.485 62.894 61.300 0.182 0.000 1.353 213 I CB -0.461 37.615 38.000 0.127 0.000 1.054 213 I HN 0.018 nan 8.210 nan 0.000 0.407 214 K N 0.462 120.917 120.400 0.093 0.000 2.211 214 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 214 K C 1.917 178.559 176.600 0.071 0.000 1.047 214 K CA 1.215 57.539 56.287 0.061 0.000 0.935 214 K CB -0.152 32.366 32.500 0.030 0.000 0.728 214 K HN 0.447 nan 8.250 nan 0.000 0.452 215 Q N -0.086 119.776 119.800 0.102 0.000 2.444 215 Q HA 0.084 4.424 4.340 -0.000 0.000 0.206 215 Q C 0.529 176.613 176.000 0.139 0.000 0.948 215 Q CA 0.164 56.034 55.803 0.113 0.000 0.946 215 Q CB 0.569 29.387 28.738 0.133 0.000 1.027 215 Q HN 0.394 nan 8.270 nan 0.000 0.513 219 I N 0.461 121.165 120.570 0.224 0.000 2.800 219 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 219 I C -0.815 175.329 176.117 0.046 0.000 1.538 219 I CA -0.069 61.264 61.300 0.055 0.000 1.010 219 I CB 2.396 40.344 38.000 -0.086 0.000 1.381 219 I HN 0.052 nan 8.210 nan 0.000 0.462 220 T N 1.700 116.239 114.554 -0.025 0.000 2.945 220 T HA 0.322 4.672 4.350 -0.000 0.000 0.286 220 T C 0.497 175.188 174.700 -0.014 0.000 1.025 220 T CA -0.365 61.736 62.100 0.002 0.000 1.039 220 T CB 1.841 70.709 68.868 -0.001 0.000 1.068 220 T HN 0.677 nan 8.240 nan 0.000 0.497 221 Q N 0.501 120.308 119.800 0.011 0.000 2.170 221 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 221 Q C 1.856 177.854 176.000 -0.003 0.000 0.976 221 Q CA 2.010 57.822 55.803 0.015 0.000 0.858 221 Q CB -0.438 28.315 28.738 0.026 0.000 0.907 221 Q HN 0.891 nan 8.270 nan 0.000 0.433 222 E N 0.102 120.294 120.200 -0.013 0.000 2.031 222 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 222 E C 0.662 177.237 176.600 -0.042 0.000 0.994 222 E CA 0.763 57.151 56.400 -0.021 0.000 0.800 222 E CB -0.107 29.581 29.700 -0.020 0.000 0.752 222 E HN 0.495 nan 8.360 nan 0.000 0.447 226 D N 1.935 122.347 120.400 0.020 0.000 2.144 226 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 226 D C 1.829 178.140 176.300 0.019 0.000 0.978 226 D CA 1.225 55.240 54.000 0.026 0.000 0.833 226 D CB -0.003 40.804 40.800 0.011 0.000 0.961 226 D HN 0.333 nan 8.370 nan 0.000 0.470 227 E N 0.866 121.063 120.200 -0.005 0.000 2.204 227 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 227 E C 2.208 178.822 176.600 0.023 0.000 0.990 227 E CA 0.322 56.709 56.400 -0.021 0.000 0.821 227 E CB -0.077 29.588 29.700 -0.058 0.000 0.750 227 E HN 0.334 nan 8.360 nan 0.000 0.477 228 I N -0.062 120.553 120.570 0.074 0.000 2.233 228 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 228 I C 2.460 178.729 176.117 0.253 0.000 1.093 228 I CA 0.439 61.854 61.300 0.191 0.000 1.380 228 I CB -0.067 38.073 38.000 0.233 0.000 1.067 228 I HN -0.058 nan 8.210 nan 0.000 0.413 229 V N 0.248 120.269 119.914 0.178 0.000 2.332 229 V HA -0.380 3.740 4.120 -0.000 0.000 0.248 229 V C 2.601 178.717 176.094 0.036 0.000 1.055 229 V CA 2.101 64.430 62.300 0.049 0.000 1.038 229 V CB -0.626 31.209 31.823 0.021 0.000 0.651 229 V HN 0.685 nan 8.190 nan 0.000 0.450 230 C N -0.457 118.873 119.300 0.050 0.000 2.453 230 C HA -0.195 4.264 4.460 -0.000 0.000 0.277 230 C C 2.816 177.860 174.990 0.090 0.000 1.262 230 C CA 1.491 60.532 59.018 0.039 0.000 1.718 230 C CB -1.152 26.590 27.740 0.003 0.000 2.031 230 C HN 0.750 nan 8.230 nan 0.000 0.480 231 H N 1.011 120.044 119.070 -0.060 0.000 2.319 231 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 231 H C 2.179 177.564 175.328 0.095 0.000 1.097 231 H CA 2.610 58.565 56.048 -0.155 0.000 1.285 231 H CB -0.848 28.620 29.762 -0.491 0.000 1.368 231 H HN 0.512 nan 8.280 nan 0.000 0.495 232 T N 0.684 115.451 114.554 0.355 0.000 2.720 232 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 232 T C 2.209 177.045 174.700 0.226 0.000 1.037 232 T CA 1.829 64.156 62.100 0.378 0.000 1.144 232 T CB -0.073 68.879 68.868 0.141 0.000 0.864 232 T HN 0.401 nan 8.240 nan 0.000 0.444 233 R N 0.779 121.364 120.500 0.142 0.000 2.115 233 R HA 0.054 4.394 4.340 -0.000 0.000 0.226 233 R C 1.829 178.246 176.300 0.195 0.000 1.100 233 R CA 1.003 57.178 56.100 0.124 0.000 0.980 233 R CB -0.323 30.015 30.300 0.062 0.000 0.875 233 R HN 0.528 nan 8.270 nan 0.000 0.445 234 I N -3.450 117.221 120.570 0.169 0.000 3.976 234 I HA 0.403 4.573 4.170 -0.000 0.000 0.337 234 I C 1.534 177.685 176.117 0.055 0.000 1.359 234 I CA -0.228 61.126 61.300 0.091 0.000 1.098 234 I CB 0.358 38.354 38.000 -0.006 0.000 1.027 234 I HN -0.143 nan 8.210 nan 0.000 0.394 235 A N 2.620 125.580 122.820 0.233 0.000 1.948 235 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 235 A C 2.052 179.749 177.584 0.187 0.000 1.177 235 A CA 2.158 54.361 52.037 0.277 0.000 0.636 235 A CB -1.293 17.942 19.000 0.393 0.000 0.815 235 A HN 0.846 nan 8.150 nan 0.000 0.449 236 W N 0.528 121.899 121.300 0.120 0.000 2.350 236 W HA -0.164 4.496 4.660 -0.000 0.000 0.289 236 W C 1.353 177.922 176.519 0.085 0.000 1.215 236 W CA 1.491 58.894 57.345 0.096 0.000 1.236 236 W CB -0.737 28.761 29.460 0.064 0.000 1.130 236 W HN 0.303 nan 8.180 nan 0.000 0.541 237 K N 0.769 120.522 120.400 -1.079 0.000 2.103 237 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 237 K C 2.128 178.479 176.600 -0.415 0.000 1.052 237 K CA 1.596 57.238 56.287 -1.075 0.000 0.945 237 K CB -0.428 31.450 32.500 -1.036 0.000 0.722 237 K HN 0.158 nan 8.250 nan 0.000 0.443 238 E N 1.084 121.149 120.200 -0.224 0.000 2.085 238 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 238 E C 1.109 177.696 176.600 -0.021 0.000 0.994 238 E CA 0.901 57.254 56.400 -0.077 0.000 0.801 238 E CB 0.191 29.911 29.700 0.033 0.000 0.743 238 E HN -0.027 nan 8.360 nan 0.000 0.453 239 V N 2.571 122.497 119.914 0.020 0.000 3.564 239 V HA -0.121 3.999 4.120 -0.000 0.000 0.283 239 V C 0.365 176.496 176.094 0.062 0.000 1.227 239 V CA 1.008 63.354 62.300 0.077 0.000 1.217 239 V CB -1.018 30.888 31.823 0.138 0.000 0.994 239 V HN 0.338 nan 8.190 nan 0.000 0.446 240 D N 0.779 121.138 120.400 -0.068 0.000 6.171 240 D HA -0.344 4.296 4.640 -0.000 0.000 0.190 240 D C 1.473 177.767 176.300 -0.009 0.000 2.062 240 D CA 2.496 56.464 54.000 -0.053 0.000 0.578 240 D CB -0.469 40.280 40.800 -0.085 0.000 0.441 240 D HN 0.643 nan 8.370 nan 0.000 1.042 241 N N -0.758 117.949 118.700 0.012 0.000 2.368 241 N HA 0.133 4.873 4.740 -0.000 0.000 0.176 241 N C 1.596 177.141 175.510 0.057 0.000 1.021 241 N CA 0.132 53.201 53.050 0.032 0.000 0.888 241 N CB 0.285 38.794 38.487 0.038 0.000 0.995 241 N HN 0.158 nan 8.380 nan 0.000 0.437 242 L N 0.020 121.293 121.223 0.083 0.000 2.008 242 L HA -0.100 4.240 4.340 -0.000 0.000 0.236 242 L C 1.516 178.436 176.870 0.083 0.000 1.082 242 L CA 1.711 56.620 54.840 0.114 0.000 1.932 242 L CB -0.592 41.566 42.059 0.164 0.000 1.627 242 L HN 0.470 nan 8.230 nan 0.000 0.843 243 T N -5.752 108.833 114.554 0.051 0.000 5.518 243 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 243 T C 0.063 174.778 174.700 0.024 0.000 2.211 243 T CA 0.542 62.659 62.100 0.028 0.000 3.785 243 T CB -1.843 67.034 68.868 0.015 0.000 0.437 243 T HN 1.346 nan 8.240 nan 0.000 0.789 244 G N 0.084 108.921 108.800 0.061 0.000 2.360 244 G HA2 0.557 4.517 3.960 -0.000 0.000 0.276 244 G HA3 0.557 4.517 3.960 -0.000 0.000 0.276 244 G C -0.446 174.543 174.900 0.148 0.000 1.256 244 G CA 0.568 45.712 45.100 0.074 0.000 0.890 244 G HN 1.385 nan 8.290 nan 0.000 0.486 245 T N -1.104 113.554 114.554 0.174 0.000 2.884 245 T HA 0.758 5.108 4.350 -0.000 0.000 0.277 245 T C 0.950 175.828 174.700 0.297 0.000 0.976 245 T CA 0.482 62.737 62.100 0.259 0.000 0.956 245 T CB 1.100 70.132 68.868 0.273 0.000 1.113 245 T HN 2.020 nan 8.240 nan 0.000 0.554 246 A N 0.522 123.515 122.820 0.288 0.000 2.555 246 A HA 0.434 4.754 4.320 -0.000 0.000 0.233 246 A C 0.267 178.003 177.584 0.253 0.000 1.060 246 A CA 0.200 52.376 52.037 0.232 0.000 0.759 246 A CB -0.713 18.403 19.000 0.194 0.000 0.995 246 A HN 1.356 nan 8.150 nan 0.000 0.506 247 Y N -2.407 117.892 120.300 -0.003 0.000 2.673 247 Y HA 0.305 4.855 4.550 0.000 0.000 0.289 247 Y C 0.991 176.819 175.900 -0.119 0.000 0.975 247 Y CA -0.303 57.736 58.100 -0.102 0.000 1.163 247 Y CB -0.305 38.031 38.460 -0.206 0.000 1.425 247 Y HN 0.366 nan 8.280 nan 0.000 0.588 248 F N 1.727 121.440 119.950 -0.395 0.000 2.149 248 F HA 0.138 4.665 4.527 -0.000 0.000 0.294 248 F C 2.621 178.375 175.800 -0.076 0.000 1.095 248 F CA 1.582 59.449 58.000 -0.221 0.000 1.276 248 F CB -0.243 38.588 39.000 -0.282 0.000 1.023 248 F HN 0.216 nan 8.300 nan 0.000 0.480 249 A N 0.065 122.962 122.820 0.128 0.000 1.929 249 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 249 A C -0.465 177.154 177.584 0.058 0.000 1.176 249 A CA 1.109 53.193 52.037 0.077 0.000 0.628 249 A CB -1.844 17.187 19.000 0.053 0.000 0.816 249 A HN 0.194 nan 8.150 nan 0.000 0.444 250 P HA -0.078 nan 4.420 nan 0.000 0.217 250 P C 1.741 179.062 177.300 0.035 0.000 1.150 250 P CA 1.809 64.930 63.100 0.035 0.000 0.832 250 P CB -0.063 31.665 31.700 0.048 0.000 0.787 251 A N 0.233 123.089 122.820 0.060 0.000 1.877 251 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 251 A C 2.340 179.962 177.584 0.063 0.000 1.186 251 A CA 2.148 54.224 52.037 0.065 0.000 0.620 251 A CB -1.639 17.421 19.000 0.100 0.000 0.822 251 A HN 0.183 nan 8.150 nan 0.000 0.443 252 A N -0.191 122.673 122.820 0.073 0.000 1.933 252 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 252 A C 2.477 180.083 177.584 0.037 0.000 1.175 252 A CA 2.108 54.179 52.037 0.057 0.000 0.628 252 A CB -0.955 18.078 19.000 0.055 0.000 0.814 252 A HN 1.070 nan 8.150 nan 0.000 0.444 253 A N -0.210 122.626 122.820 0.027 0.000 1.933 253 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 253 A C 2.466 180.060 177.584 0.016 0.000 1.175 253 A CA 1.940 53.986 52.037 0.014 0.000 0.628 253 A CB -0.901 18.097 19.000 -0.004 0.000 0.814 253 A HN 1.040 nan 8.150 nan 0.000 0.444 254 A N -0.605 122.221 122.820 0.011 0.000 1.969 254 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 254 A C 2.178 179.782 177.584 0.033 0.000 1.169 254 A CA 1.636 53.676 52.037 0.006 0.000 0.635 254 A CB -0.752 18.241 19.000 -0.011 0.000 0.810 254 A HN 0.361 nan 8.150 nan 0.000 0.445 255 V N 0.543 120.482 119.914 0.041 0.000 2.427 255 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 255 V C 2.429 178.559 176.094 0.059 0.000 1.051 255 V CA 1.991 64.323 62.300 0.052 0.000 1.048 255 V CB -0.561 31.290 31.823 0.048 0.000 0.666 255 V HN 0.423 nan 8.190 nan 0.000 0.456 256 K N -0.220 120.209 120.400 0.049 0.000 2.103 256 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 256 K C 2.042 178.687 176.600 0.076 0.000 1.048 256 K CA 1.580 57.897 56.287 0.051 0.000 0.930 256 K CB -0.510 32.013 32.500 0.037 0.000 0.716 256 K HN 0.446 nan 8.250 nan 0.000 0.444 257 M N 0.151 119.805 119.600 0.090 0.000 2.156 257 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 257 M C 2.387 178.820 176.300 0.221 0.000 1.067 257 M CA 1.475 56.864 55.300 0.149 0.000 1.131 257 M CB -0.422 32.261 32.600 0.137 0.000 1.368 257 M HN 0.118 nan 8.290 nan 0.000 0.416 258 A N 0.544 123.474 122.820 0.183 0.000 1.902 258 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 258 A C 1.911 179.617 177.584 0.203 0.000 1.181 258 A CA 1.785 53.956 52.037 0.224 0.000 0.623 258 A CB -0.697 18.389 19.000 0.144 0.000 0.818 258 A HN 0.538 nan 8.150 nan 0.000 0.443 259 E N -0.263 120.014 120.200 0.129 0.000 2.051 259 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 259 E C 2.336 178.979 176.600 0.071 0.000 0.991 259 E CA 0.974 57.425 56.400 0.086 0.000 0.799 259 E CB -0.327 29.406 29.700 0.055 0.000 0.748 259 E HN 0.621 nan 8.360 nan 0.000 0.449 260 A N 0.754 123.624 122.820 0.083 0.000 1.940 260 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 260 A C 2.013 179.607 177.584 0.017 0.000 1.176 260 A CA 1.475 53.541 52.037 0.047 0.000 0.631 260 A CB -0.665 18.372 19.000 0.063 0.000 0.814 260 A HN 0.388 nan 8.150 nan 0.000 0.446 261 Y N 0.292 120.542 120.300 -0.083 0.000 2.130 261 Y HA -0.059 4.491 4.550 -0.000 0.000 0.287 261 Y C 1.985 177.822 175.900 -0.105 0.000 1.124 261 Y CA 1.785 59.766 58.100 -0.199 0.000 1.118 261 Y CB -0.389 37.898 38.460 -0.287 0.000 0.994 261 Y HN 0.184 nan 8.280 nan 0.000 0.497 262 L N 0.175 121.392 121.223 -0.010 0.000 2.131 262 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 262 L C 1.812 178.614 176.870 -0.113 0.000 1.092 262 L CA 1.321 56.116 54.840 -0.074 0.000 0.759 262 L CB -0.424 41.676 42.059 0.068 0.000 0.903 262 L HN 0.134 nan 8.230 nan 0.000 0.435 263 K N -0.470 119.882 120.400 -0.080 0.000 2.374 263 K HA 0.030 4.350 4.320 -0.000 0.000 0.196 263 K C 0.010 176.553 176.600 -0.095 0.000 1.023 263 K CA 0.118 56.364 56.287 -0.070 0.000 1.103 263 K CB -0.048 32.433 32.500 -0.032 0.000 0.848 263 K HN 0.075 nan 8.250 nan 0.000 0.528 264 D N 1.929 122.239 120.400 -0.150 0.000 2.697 264 D HA -0.173 4.467 4.640 -0.000 0.000 0.238 264 D C 0.464 176.712 176.300 -0.087 0.000 1.152 264 D CA 0.633 54.543 54.000 -0.151 0.000 0.666 264 D CB -0.687 40.023 40.800 -0.149 0.000 1.037 264 D HN 0.168 nan 8.370 nan 0.000 0.423 265 K N 0.603 120.966 120.400 -0.061 0.000 2.211 265 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 265 K C 0.744 177.328 176.600 -0.027 0.000 1.050 265 K CA 0.924 57.191 56.287 -0.034 0.000 0.945 265 K CB 0.074 32.565 32.500 -0.015 0.000 0.732 265 K HN 0.176 nan 8.250 nan 0.000 0.451 266 K N -0.850 119.532 120.400 -0.030 0.000 3.125 266 K HA -0.159 4.161 4.320 -0.000 0.000 0.268 266 K C -0.571 176.026 176.600 -0.005 0.000 1.078 266 K CA 0.871 57.148 56.287 -0.018 0.000 0.775 266 K CB -2.598 29.891 32.500 -0.018 0.000 1.253 266 K HN 0.359 nan 8.250 nan 0.000 0.486 267 A N -0.014 122.807 122.820 0.002 0.000 2.316 267 A HA 0.524 4.844 4.320 -0.000 0.000 0.284 267 A C 0.526 178.123 177.584 0.022 0.000 1.115 267 A CA -0.520 51.525 52.037 0.012 0.000 0.812 267 A CB 0.918 19.929 19.000 0.018 0.000 1.064 267 A HN 0.099 nan 8.150 nan 0.000 0.489 268 V N 2.986 122.913 119.914 0.022 0.000 2.415 268 V HA 0.253 4.373 4.120 -0.000 0.000 0.267 268 V C -0.242 175.873 176.094 0.035 0.000 1.042 268 V CA 0.132 62.449 62.300 0.027 0.000 1.000 268 V CB 0.516 32.354 31.823 0.025 0.000 1.015 268 V HN 0.535 nan 8.190 nan 0.000 0.478 269 V N 8.652 128.592 119.914 0.044 0.000 2.409 269 V HA 0.371 4.491 4.120 -0.000 0.000 0.290 269 V C -2.286 173.836 176.094 0.047 0.000 1.017 269 V CA -1.724 60.607 62.300 0.051 0.000 0.841 269 V CB 2.360 34.226 31.823 0.072 0.000 1.003 269 V HN 0.690 nan 8.190 nan 0.000 0.426 270 P HA 0.341 nan 4.420 nan 0.000 0.281 270 P C -0.562 176.751 177.300 0.022 0.000 1.286 270 P CA 0.100 63.216 63.100 0.026 0.000 0.772 270 P CB 0.869 32.586 31.700 0.028 0.000 0.862 271 C N 0.236 119.552 119.300 0.027 0.000 3.332 271 C HA 0.595 5.055 4.460 -0.000 0.000 0.329 271 C C 0.106 175.125 174.990 0.049 0.000 1.434 271 C CA -0.931 58.104 59.018 0.029 0.000 1.314 271 C CB 1.224 28.997 27.740 0.055 0.000 1.664 271 C HN 0.455 nan 8.230 nan 0.000 0.457 272 S N 0.960 116.700 115.700 0.067 0.000 2.411 272 S HA 0.637 5.107 4.470 -0.000 0.000 0.304 272 S C 0.075 174.856 174.600 0.303 0.000 1.098 272 S CA 0.441 58.727 58.200 0.143 0.000 1.068 272 S CB -0.901 62.364 63.200 0.109 0.000 1.032 272 S HN 1.667 nan 8.310 nan 0.000 0.511 273 A N 4.302 127.278 122.820 0.260 0.000 2.386 273 A HA 0.692 5.012 4.320 -0.000 0.000 0.308 273 A C -0.771 176.750 177.584 -0.104 0.000 1.128 273 A CA -0.839 51.343 52.037 0.241 0.000 0.789 273 A CB 0.704 19.790 19.000 0.143 0.000 1.325 273 A HN 0.828 nan 8.150 nan 0.000 0.437 274 F N 1.551 121.158 119.950 -0.572 0.000 2.490 274 F HA 0.274 4.801 4.527 -0.000 0.000 0.357 274 F C 0.421 176.032 175.800 -0.315 0.000 1.166 274 F CA -0.139 57.377 58.000 -0.807 0.000 1.116 274 F CB 0.125 38.658 39.000 -0.779 0.000 1.171 274 F HN 0.495 nan 8.300 nan 0.000 0.576 275 C N 6.680 125.622 119.300 -0.597 0.000 2.218 275 C HA 0.155 4.615 4.460 -0.000 0.000 0.353 275 C C 1.677 176.333 174.990 -0.556 0.000 1.070 275 C CA 0.271 59.083 59.018 -0.344 0.000 1.497 275 C CB -1.806 25.849 27.740 -0.140 0.000 1.951 275 C HN 1.002 nan 8.230 nan 0.000 0.493 276 S N 3.180 118.572 115.700 -0.513 0.000 2.425 276 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 276 S C 0.600 175.048 174.600 -0.255 0.000 1.024 276 S CA 0.879 58.797 58.200 -0.470 0.000 0.951 276 S CB -0.147 62.886 63.200 -0.280 0.000 0.796 276 S HN 0.795 nan 8.310 nan 0.000 0.498 277 N N 1.112 119.677 118.700 -0.224 0.000 2.636 277 N HA 0.349 5.089 4.740 -0.000 0.000 0.287 277 N C -1.435 173.708 175.510 -0.611 0.000 1.817 277 N CA -0.401 52.441 53.050 -0.347 0.000 0.842 277 N CB 0.761 39.038 38.487 -0.349 0.000 1.353 277 N HN 0.384 nan 8.380 nan 0.000 0.500 278 H N -0.879 118.154 119.070 -0.062 0.000 2.985 278 H HA 0.187 4.743 4.556 -0.000 0.000 0.360 278 H C -0.152 175.200 175.328 0.041 0.000 1.221 278 H CA -0.582 55.431 56.048 -0.058 0.000 1.121 278 H CB 0.968 30.749 29.762 0.031 0.000 1.854 278 H HN 0.114 nan 8.280 nan 0.000 0.551 279 Y N 0.084 120.436 120.300 0.085 0.000 4.144 279 Y HA -0.253 4.297 4.550 -0.000 0.000 0.216 279 Y C 1.423 177.322 175.900 -0.001 0.000 1.115 279 Y CA 1.448 59.567 58.100 0.033 0.000 1.729 279 Y CB -1.729 36.748 38.460 0.028 0.000 1.553 279 Y HN 1.128 nan 8.280 nan 0.000 0.633 280 G N -1.004 107.824 108.800 0.045 0.000 2.225 280 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.264 280 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.264 280 G C -0.143 174.765 174.900 0.012 0.000 1.060 280 G CA 0.256 45.366 45.100 0.015 0.000 0.833 280 G HN 1.421 nan 8.290 nan 0.000 0.498 281 V N -4.418 115.495 119.914 -0.002 0.000 3.040 281 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 281 V C 0.728 176.766 176.094 -0.093 0.000 1.115 281 V CA -0.605 61.672 62.300 -0.038 0.000 0.998 281 V CB 2.065 33.865 31.823 -0.038 0.000 1.042 281 V HN 0.054 nan 8.190 nan 0.000 0.433 282 K N 0.483 120.817 120.400 -0.110 0.000 2.373 282 K HA 0.593 4.913 4.320 -0.000 0.000 0.200 282 K C 0.443 176.913 176.600 -0.217 0.000 1.054 282 K CA 0.664 56.870 56.287 -0.134 0.000 1.065 282 K CB 1.000 33.456 32.500 -0.072 0.000 0.886 282 K HN 1.251 nan 8.250 nan 0.000 0.546 286 Y N 6.850 127.252 120.300 0.170 0.000 2.365 286 Y HA 0.630 5.180 4.550 -0.000 0.000 0.340 286 Y C 0.444 176.380 175.900 0.060 0.000 1.016 286 Y CA 0.088 58.281 58.100 0.155 0.000 1.196 286 Y CB 1.219 39.790 38.460 0.184 0.000 1.167 286 Y HN 0.485 nan 8.280 nan 0.000 0.509 287 M N 0.953 120.638 119.600 0.141 0.000 2.732 287 M HA 0.643 5.123 4.480 -0.000 0.000 0.272 287 M C -0.565 175.744 176.300 0.015 0.000 1.203 287 M CA -1.168 54.168 55.300 0.060 0.000 0.841 287 M CB 1.313 33.910 32.600 -0.006 0.000 1.685 287 M HN 0.556 nan 8.290 nan 0.000 0.492 288 G N 1.577 110.368 108.800 -0.016 0.000 2.346 288 G HA2 0.509 4.469 3.960 -0.000 0.000 0.275 288 G HA3 0.509 4.469 3.960 -0.000 0.000 0.275 288 G C -0.365 174.456 174.900 -0.132 0.000 1.190 288 G CA -0.034 45.041 45.100 -0.042 0.000 1.015 288 G HN 1.210 nan 8.290 nan 0.000 0.441 289 V N 0.663 120.509 119.914 -0.112 0.000 3.114 289 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 289 V C -2.922 173.143 176.094 -0.048 0.000 1.168 289 V CA -3.094 59.100 62.300 -0.175 0.000 1.015 289 V CB 2.429 34.143 31.823 -0.183 0.000 1.050 289 V HN 0.380 nan 8.190 nan 0.000 0.433 290 P HA 0.320 nan 4.420 nan 0.000 0.275 290 P C -0.088 177.227 177.300 0.025 0.000 1.276 290 P CA 0.498 63.617 63.100 0.032 0.000 0.782 290 P CB 0.341 32.081 31.700 0.067 0.000 0.851 291 T N 1.290 115.862 114.554 0.029 0.000 2.938 291 T HA 0.626 4.975 4.350 -0.000 0.000 0.285 291 T C -0.206 174.514 174.700 0.033 0.000 1.028 291 T CA -0.816 61.301 62.100 0.029 0.000 1.005 291 T CB 0.873 69.778 68.868 0.061 0.000 1.157 291 T HN -0.039 nan 8.240 nan 0.000 0.550 292 I N 1.710 122.298 120.570 0.030 0.000 2.382 292 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 292 I C -0.341 175.795 176.117 0.032 0.000 1.002 292 I CA -1.276 60.039 61.300 0.025 0.000 1.135 292 I CB 1.020 39.028 38.000 0.013 0.000 1.288 292 I HN 0.706 nan 8.210 nan 0.000 0.448 293 I N 5.111 125.698 120.570 0.030 0.000 2.441 293 I HA 0.732 4.902 4.170 -0.000 0.000 0.295 293 I C 0.581 176.680 176.117 -0.031 0.000 0.994 293 I CA -0.207 61.101 61.300 0.012 0.000 1.144 293 I CB 2.230 40.262 38.000 0.053 0.000 1.314 293 I HN 0.687 nan 8.210 nan 0.000 0.445 294 G N 3.916 112.671 108.800 -0.076 0.000 2.815 294 G HA2 0.223 4.183 3.960 -0.000 0.000 0.305 294 G HA3 0.223 4.183 3.960 -0.000 0.000 0.305 294 G C 0.038 174.789 174.900 -0.249 0.000 1.277 294 G CA -0.565 44.459 45.100 -0.127 0.000 0.795 294 G HN 0.646 nan 8.290 nan 0.000 0.528 295 K N -0.607 119.609 120.400 -0.307 0.000 2.585 295 K HA 0.027 4.347 4.320 -0.000 0.000 0.194 295 K C 0.404 176.834 176.600 -0.284 0.000 1.037 295 K CA 1.144 57.138 56.287 -0.489 0.000 0.964 295 K CB 0.063 32.368 32.500 -0.325 0.000 0.787 295 K HN 0.185 nan 8.250 nan 0.000 0.488 296 N N 0.812 119.453 118.700 -0.099 0.000 2.275 296 N HA 0.110 4.850 4.740 -0.000 0.000 0.236 296 N C 0.377 175.938 175.510 0.084 0.000 1.154 296 N CA 0.731 53.801 53.050 0.034 0.000 0.866 296 N CB 1.260 39.759 38.487 0.021 0.000 1.093 296 N HN 0.481 nan 8.380 nan 0.000 0.515 297 G N 0.401 109.215 108.800 0.023 0.000 2.512 297 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 297 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 297 G C -0.383 174.508 174.900 -0.015 0.000 1.199 297 G CA -0.316 44.659 45.100 -0.208 0.000 0.941 297 G HN 0.052 nan 8.290 nan 0.000 0.569 298 V N 2.628 122.653 119.914 0.184 0.000 2.403 298 V HA 0.303 4.422 4.120 -0.000 0.000 0.265 298 V C 0.917 177.078 176.094 0.111 0.000 1.034 298 V CA 0.925 63.325 62.300 0.167 0.000 1.036 298 V CB 0.188 32.147 31.823 0.228 0.000 1.032 298 V HN 0.597 nan 8.190 nan 0.000 0.478 302 I N 1.625 122.115 120.570 -0.135 0.000 2.569 302 I HA 0.356 4.525 4.170 -0.000 0.000 0.290 302 I C -0.389 175.590 176.117 -0.230 0.000 1.088 302 I CA -0.663 60.501 61.300 -0.226 0.000 1.047 302 I CB 2.178 39.908 38.000 -0.450 0.000 1.237 302 I HN 0.157 nan 8.210 nan 0.000 0.421 303 L N 5.186 126.366 121.223 -0.071 0.000 2.360 303 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 303 L C -0.066 176.820 176.870 0.027 0.000 1.057 303 L CA -0.681 54.147 54.840 -0.020 0.000 0.803 303 L CB 0.959 43.034 42.059 0.026 0.000 1.207 303 L HN 0.522 nan 8.230 nan 0.000 0.445 304 E N 3.644 123.823 120.200 -0.036 0.000 2.073 304 E HA 0.360 4.710 4.350 -0.000 0.000 0.269 304 E C -0.872 175.704 176.600 -0.041 0.000 0.917 304 E CA -0.425 55.876 56.400 -0.165 0.000 0.757 304 E CB 1.484 31.057 29.700 -0.212 0.000 1.111 304 E HN 0.417 nan 8.360 nan 0.000 0.410 305 L N 1.883 123.169 121.223 0.105 0.000 2.467 305 L HA 0.062 4.402 4.340 -0.000 0.000 0.270 305 L C 0.712 177.622 176.870 0.067 0.000 1.205 305 L CA -0.111 54.806 54.840 0.129 0.000 0.828 305 L CB 0.300 42.494 42.059 0.225 0.000 1.101 305 L HN 0.442 nan 8.230 nan 0.000 0.479 306 D N 2.541 122.976 120.400 0.059 0.000 2.619 306 D HA 0.263 4.903 4.640 -0.000 0.000 0.224 306 D C -0.172 176.165 176.300 0.061 0.000 1.133 306 D CA -0.044 53.979 54.000 0.039 0.000 1.017 306 D CB -0.151 40.667 40.800 0.031 0.000 1.077 306 D HN 0.204 nan 8.370 nan 0.000 0.503 307 L N 1.206 122.476 121.223 0.079 0.000 2.439 307 L HA 0.221 4.561 4.340 -0.000 0.000 0.269 307 L C 1.486 178.394 176.870 0.063 0.000 1.179 307 L CA -0.430 54.465 54.840 0.092 0.000 0.828 307 L CB 0.706 42.842 42.059 0.129 0.000 1.106 307 L HN 0.227 nan 8.230 nan 0.000 0.467 308 T N -1.122 113.469 114.554 0.062 0.000 2.816 308 T HA 0.245 4.595 4.350 -0.000 0.000 0.282 308 T C -1.922 172.804 174.700 0.044 0.000 0.993 308 T CA -1.725 60.404 62.100 0.048 0.000 0.994 308 T CB 1.332 70.228 68.868 0.048 0.000 1.025 308 T HN 0.326 nan 8.240 nan 0.000 0.529 309 P HA -0.094 nan 4.420 nan 0.000 0.215 309 P C 1.739 179.059 177.300 0.033 0.000 1.157 309 P CA 0.444 63.562 63.100 0.030 0.000 0.874 309 P CB -0.086 31.629 31.700 0.024 0.000 0.790 310 L N 0.349 121.592 121.223 0.033 0.000 2.012 310 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 310 L C 1.969 178.860 176.870 0.035 0.000 1.073 310 L CA 1.989 56.848 54.840 0.031 0.000 0.748 310 L CB -1.456 40.622 42.059 0.032 0.000 0.891 310 L HN -0.051 nan 8.230 nan 0.000 0.431 311 E N -0.973 119.254 120.200 0.044 0.000 2.106 311 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 311 E C 2.209 178.842 176.600 0.055 0.000 0.984 311 E CA 1.292 57.722 56.400 0.050 0.000 0.806 311 E CB -0.131 29.608 29.700 0.066 0.000 0.750 311 E HN 0.637 nan 8.360 nan 0.000 0.458 312 Q N 0.507 120.342 119.800 0.060 0.000 2.124 312 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 312 Q C 2.122 178.151 176.000 0.048 0.000 0.977 312 Q CA 1.257 57.100 55.803 0.065 0.000 0.850 312 Q CB 0.004 28.775 28.738 0.056 0.000 0.901 312 Q HN 0.079 nan 8.270 nan 0.000 0.429 313 K N 0.744 121.166 120.400 0.036 0.000 2.031 313 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 313 K C 1.979 178.592 176.600 0.023 0.000 1.049 313 K CA 0.732 57.035 56.287 0.027 0.000 0.939 313 K CB -0.050 32.464 32.500 0.023 0.000 0.717 313 K HN 0.152 nan 8.250 nan 0.000 0.438 314 L N 1.256 122.492 121.223 0.022 0.000 2.043 314 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 314 L C 2.578 179.454 176.870 0.010 0.000 1.075 314 L CA 0.684 55.532 54.840 0.013 0.000 0.752 314 L CB -0.492 41.573 42.059 0.010 0.000 0.891 314 L HN 0.273 nan 8.230 nan 0.000 0.432 315 L N 0.123 121.357 121.223 0.018 0.000 2.093 315 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 315 L C 2.351 179.229 176.870 0.014 0.000 1.085 315 L CA 2.060 56.907 54.840 0.011 0.000 0.755 315 L CB -1.113 40.963 42.059 0.029 0.000 0.904 315 L HN 0.125 nan 8.230 nan 0.000 0.435 316 G N -1.085 107.729 108.800 0.024 0.000 2.440 316 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 316 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 316 G C 1.440 176.348 174.900 0.014 0.000 1.154 316 G CA 0.850 45.964 45.100 0.022 0.000 0.767 316 G HN 0.525 nan 8.290 nan 0.000 0.552 317 E N 0.176 120.383 120.200 0.012 0.000 2.058 317 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 317 E C 2.725 179.327 176.600 0.004 0.000 0.997 317 E CA 1.152 57.557 56.400 0.008 0.000 0.801 317 E CB -0.208 29.496 29.700 0.007 0.000 0.746 317 E HN 0.397 nan 8.360 nan 0.000 0.450 318 S N 0.579 116.279 115.700 0.000 0.000 2.365 318 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 318 S C 2.009 176.608 174.600 -0.001 0.000 1.039 318 S CA 1.174 59.371 58.200 -0.005 0.000 1.033 318 S CB -0.318 62.874 63.200 -0.014 0.000 0.887 318 S HN 0.201 nan 8.310 nan 0.000 0.447 319 I N 1.940 122.511 120.570 0.002 0.000 2.151 319 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 319 I C 2.326 178.450 176.117 0.013 0.000 1.080 319 I CA 1.395 62.700 61.300 0.008 0.000 1.339 319 I CB -0.642 37.364 38.000 0.011 0.000 1.039 319 I HN 0.359 nan 8.210 nan 0.000 0.409 320 N N 0.606 119.313 118.700 0.011 0.000 2.142 320 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 320 N C 1.784 177.300 175.510 0.010 0.000 1.023 320 N CA 1.148 54.206 53.050 0.012 0.000 0.852 320 N CB -0.340 38.154 38.487 0.012 0.000 0.998 320 N HN 0.452 nan 8.380 nan 0.000 0.424 321 E N 0.841 121.044 120.200 0.005 0.000 2.118 321 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 321 E C 1.704 178.303 176.600 -0.002 0.000 0.992 321 E CA 0.842 57.242 56.400 -0.000 0.000 0.804 321 E CB 0.210 29.908 29.700 -0.005 0.000 0.741 321 E HN 0.024 nan 8.360 nan 0.000 0.458 322 V N 1.624 121.541 119.914 0.004 0.000 2.379 322 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 322 V C 2.098 178.203 176.094 0.018 0.000 1.044 322 V CA 1.620 63.927 62.300 0.010 0.000 1.036 322 V CB -0.493 31.345 31.823 0.026 0.000 0.664 322 V HN 0.335 nan 8.190 nan 0.000 0.453 323 N N -0.072 118.642 118.700 0.023 0.000 2.166 323 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 323 N C 1.855 177.377 175.510 0.020 0.000 1.019 323 N CA 1.856 54.924 53.050 0.029 0.000 0.856 323 N CB -0.321 38.184 38.487 0.030 0.000 0.993 323 N HN 0.454 nan 8.380 nan 0.000 0.426 324 T N 2.391 116.952 114.554 0.012 0.000 2.569 324 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 324 T C 2.139 176.838 174.700 -0.002 0.000 1.074 324 T CA 1.024 63.129 62.100 0.008 0.000 1.176 324 T CB -0.413 68.459 68.868 0.005 0.000 0.863 324 T HN 0.170 nan 8.240 nan 0.000 0.410 325 I N 1.085 121.645 120.570 -0.017 0.000 2.236 325 I HA -0.238 3.932 4.170 -0.000 0.000 0.249 325 I C 2.787 178.871 176.117 -0.055 0.000 1.102 325 I CA 1.207 62.479 61.300 -0.047 0.000 1.365 325 I CB -0.480 37.484 38.000 -0.060 0.000 1.051 325 I HN 0.256 nan 8.210 nan 0.000 0.420 326 S N 0.617 116.304 115.700 -0.021 0.000 2.368 326 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 326 S C 2.017 176.621 174.600 0.006 0.000 1.030 326 S CA 1.347 59.544 58.200 -0.004 0.000 0.999 326 S CB -0.060 63.161 63.200 0.035 0.000 0.844 326 S HN 0.353 nan 8.310 nan 0.000 0.459 327 K N 0.468 120.878 120.400 0.017 0.000 2.063 327 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 327 K C 2.028 178.648 176.600 0.033 0.000 1.048 327 K CA 1.501 57.806 56.287 0.030 0.000 0.928 327 K CB -0.480 32.038 32.500 0.030 0.000 0.713 327 K HN 0.261 nan 8.250 nan 0.000 0.442 328 V N 1.750 121.676 119.914 0.019 0.000 2.324 328 V HA -0.251 3.868 4.120 -0.000 0.000 0.250 328 V C 2.205 178.331 176.094 0.054 0.000 1.060 328 V CA 1.586 63.913 62.300 0.046 0.000 1.042 328 V CB -0.414 31.416 31.823 0.012 0.000 0.650 328 V HN 0.269 nan 8.190 nan 0.000 0.450 329 L N 0.064 121.254 121.223 -0.055 0.000 2.201 329 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 329 L C 1.937 178.844 176.870 0.061 0.000 1.105 329 L CA 1.857 56.654 54.840 -0.071 0.000 0.775 329 L CB -0.713 41.249 42.059 -0.160 0.000 0.913 329 L HN 0.311 nan 8.230 nan 0.000 0.440 330 D N -0.370 120.068 120.400 0.063 0.000 2.312 330 D HA -0.053 4.587 4.640 -0.000 0.000 0.211 330 D C 0.521 176.872 176.300 0.084 0.000 0.964 330 D CA 0.607 54.653 54.000 0.077 0.000 0.877 330 D CB -0.055 40.782 40.800 0.062 0.000 0.924 330 D HN 0.467 nan 8.370 nan 0.000 0.515 331 N N 0.435 119.196 118.700 0.101 0.000 2.380 331 N HA 0.173 4.913 4.740 -0.000 0.000 0.255 331 N C 1.052 176.638 175.510 0.127 0.000 1.158 331 N CA -0.092 53.015 53.050 0.096 0.000 0.878 331 N CB 1.047 39.584 38.487 0.083 0.000 1.138 331 N HN 0.005 nan 8.380 nan 0.000 0.509 332 A N 1.303 124.222 122.820 0.164 0.000 1.898 332 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 332 A C -0.630 176.985 177.584 0.052 0.000 1.181 332 A CA 0.842 52.981 52.037 0.170 0.000 0.620 332 A CB -1.415 17.724 19.000 0.233 0.000 0.819 332 A HN 0.245 nan 8.150 nan 0.000 0.442 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 63.113 63.100 0.022 0.000 0.800 333 P CB 0.000 31.717 31.700 0.028 0.000 0.726