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 1cwc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 1.295 121.228 119.914 0.031 0.000 2.876 2 V HA 0.671 4.794 4.120 0.005 0.000 0.312 2 V C -1.254 174.870 176.094 0.049 0.000 1.085 2 V CA -0.627 61.696 62.300 0.039 0.000 0.945 2 V CB 2.338 34.181 31.823 0.033 0.000 1.017 2 V HN 0.913 nan 8.190 nan 0.000 0.428 3 N N 6.185 124.923 118.700 0.064 0.000 2.513 3 N HA 0.328 5.070 4.740 0.005 0.000 0.268 3 N C -2.516 173.029 175.510 0.058 0.000 1.180 3 N CA -0.935 52.161 53.050 0.076 0.000 0.948 3 N CB 1.004 39.561 38.487 0.117 0.000 1.083 3 N HN 0.553 nan 8.380 nan 0.000 0.455 4 P HA 0.099 nan 4.420 nan 0.000 0.271 4 P C -0.666 176.668 177.300 0.056 0.000 1.218 4 P CA -0.080 63.054 63.100 0.057 0.000 0.780 4 P CB 0.675 32.413 31.700 0.063 0.000 0.901 5 T N 1.688 116.284 114.554 0.070 0.000 2.792 5 T HA 0.423 4.776 4.350 0.005 0.000 0.280 5 T C -0.089 174.693 174.700 0.136 0.000 0.990 5 T CA -0.389 61.760 62.100 0.081 0.000 0.960 5 T CB 1.047 69.952 68.868 0.061 0.000 0.939 5 T HN 0.106 nan 8.240 nan 0.000 0.439 6 V N 3.917 123.939 119.914 0.180 0.000 3.046 6 V HA 0.828 4.951 4.120 0.005 0.000 0.316 6 V C -0.958 175.297 176.094 0.269 0.000 1.104 6 V CA -0.965 61.469 62.300 0.223 0.000 1.006 6 V CB 1.880 33.845 31.823 0.236 0.000 1.058 6 V HN 0.879 nan 8.190 nan 0.000 0.440 7 F N 1.228 121.277 119.950 0.164 0.000 2.613 7 F HA 0.887 5.417 4.527 0.005 0.000 0.314 7 F C -1.883 174.157 175.800 0.400 0.000 1.075 7 F CA -1.216 56.855 58.000 0.117 0.000 0.945 7 F CB 1.682 40.721 39.000 0.064 0.000 1.310 7 F HN 0.224 nan 8.300 nan 0.000 0.467 8 F N 1.268 121.367 119.950 0.250 0.000 2.556 8 F HA 0.404 4.934 4.527 0.005 0.000 0.314 8 F C -0.882 175.106 175.800 0.313 0.000 1.106 8 F CA -1.470 56.659 58.000 0.215 0.000 0.911 8 F CB 1.926 41.142 39.000 0.360 0.000 1.190 8 F HN 0.459 nan 8.300 nan 0.000 0.448 9 D N 3.873 124.548 120.400 0.458 0.000 2.349 9 D HA 0.364 5.007 4.640 0.005 0.000 0.232 9 D C -0.024 176.419 176.300 0.238 0.000 1.071 9 D CA -0.098 54.100 54.000 0.329 0.000 0.832 9 D CB 1.434 42.412 40.800 0.296 0.000 1.086 9 D HN 0.080 nan 8.370 nan 0.000 0.504 10 I N 1.566 122.262 120.570 0.211 0.000 2.440 10 I HA 0.580 4.753 4.170 0.005 0.000 0.294 10 I C 0.519 176.698 176.117 0.103 0.000 0.995 10 I CA -0.840 60.563 61.300 0.172 0.000 1.306 10 I CB 1.030 39.126 38.000 0.159 0.000 1.407 10 I HN 0.260 nan 8.210 nan 0.000 0.501 11 A N 5.853 128.718 122.820 0.075 0.000 2.413 11 A HA 0.790 5.113 4.320 0.005 0.000 0.307 11 A C -1.085 176.482 177.584 -0.028 0.000 1.087 11 A CA -0.514 51.539 52.037 0.026 0.000 0.750 11 A CB 1.833 20.850 19.000 0.027 0.000 1.296 11 A HN 0.385 nan 8.150 nan 0.000 0.423 12 V N 2.207 122.070 119.914 -0.085 0.000 2.376 12 V HA 0.366 4.488 4.120 0.005 0.000 0.287 12 V C -0.570 175.430 176.094 -0.158 0.000 1.015 12 V CA -0.304 61.865 62.300 -0.218 0.000 0.834 12 V CB 0.991 32.582 31.823 -0.387 0.000 1.001 12 V HN 0.993 nan 8.190 nan 0.000 0.428 13 D N 4.521 124.839 120.400 -0.135 0.000 2.701 13 D HA -0.201 4.442 4.640 0.005 0.000 0.235 13 D C 1.396 177.668 176.300 -0.047 0.000 1.155 13 D CA 1.979 55.931 54.000 -0.080 0.000 0.649 13 D CB -1.015 39.737 40.800 -0.080 0.000 1.050 13 D HN 1.371 nan 8.370 nan 0.000 0.425 14 G N -1.016 107.763 108.800 -0.035 0.000 2.234 14 G HA2 -0.335 3.628 3.960 0.005 0.000 0.260 14 G HA3 -0.335 3.628 3.960 0.005 0.000 0.260 14 G C 0.055 174.950 174.900 -0.008 0.000 0.987 14 G CA 0.349 45.439 45.100 -0.015 0.000 0.625 14 G HN 0.423 nan 8.290 nan 0.000 0.532 15 E N 1.770 121.959 120.200 -0.018 0.000 2.194 15 E HA 0.353 4.706 4.350 0.005 0.000 0.284 15 E C -2.453 174.150 176.600 0.005 0.000 1.035 15 E CA -1.800 54.598 56.400 -0.004 0.000 0.836 15 E CB 1.242 30.939 29.700 -0.006 0.000 1.070 15 E HN 0.177 nan 8.360 nan 0.000 0.401 16 P HA -0.054 nan 4.420 nan 0.000 0.264 16 P C 0.235 177.557 177.300 0.037 0.000 1.193 16 P CA 0.004 63.124 63.100 0.034 0.000 0.763 16 P CB 0.588 32.309 31.700 0.036 0.000 0.810 17 L N 3.631 124.883 121.223 0.048 0.000 2.356 17 L HA 0.573 4.916 4.340 0.005 0.000 0.193 17 L C 0.864 177.767 176.870 0.055 0.000 1.087 17 L CA 1.804 56.677 54.840 0.055 0.000 0.817 17 L CB -0.613 41.484 42.059 0.064 0.000 1.035 17 L HN 0.587 nan 8.230 nan 0.000 0.482 18 G N -0.813 108.027 108.800 0.066 0.000 2.321 18 G HA2 0.285 4.247 3.960 0.005 0.000 0.296 18 G HA3 0.285 4.247 3.960 0.005 0.000 0.296 18 G C -1.630 173.322 174.900 0.086 0.000 1.287 18 G CA -0.659 44.476 45.100 0.058 0.000 0.846 18 G HN 0.225 nan 8.290 nan 0.000 0.508 19 R N -0.413 120.124 120.500 0.062 0.000 2.445 19 R HA 0.705 5.048 4.340 0.005 0.000 0.308 19 R C -1.195 175.114 176.300 0.015 0.000 0.961 19 R CA -0.509 55.645 56.100 0.090 0.000 0.862 19 R CB 1.824 32.151 30.300 0.045 0.000 1.144 19 R HN 0.405 nan 8.270 nan 0.000 0.447 20 V N 3.700 123.612 119.914 -0.003 0.000 2.448 20 V HA 0.380 4.502 4.120 0.005 0.000 0.295 20 V C -0.353 175.455 176.094 -0.477 0.000 1.025 20 V CA -0.752 61.388 62.300 -0.268 0.000 0.859 20 V CB 1.574 33.191 31.823 -0.343 0.000 0.988 20 V HN 0.955 nan 8.190 nan 0.000 0.431 21 S N 4.171 119.568 115.700 -0.504 0.000 2.501 21 S HA 0.875 5.348 4.470 0.005 0.000 0.301 21 S C -1.073 173.148 174.600 -0.632 0.000 1.096 21 S CA -0.559 57.396 58.200 -0.408 0.000 1.063 21 S CB 1.328 64.444 63.200 -0.139 0.000 1.042 21 S HN 0.340 nan 8.310 nan 0.000 0.494 22 F N 0.460 120.329 119.950 -0.134 0.000 2.563 22 F HA 0.549 5.079 4.527 0.005 0.000 0.316 22 F C 0.325 175.999 175.800 -0.209 0.000 1.076 22 F CA -0.874 56.984 58.000 -0.237 0.000 0.921 22 F CB 1.758 40.526 39.000 -0.386 0.000 1.209 22 F HN 0.732 nan 8.300 nan 0.000 0.462 23 E N 3.322 123.474 120.200 -0.081 0.000 2.175 23 E HA 0.535 4.888 4.350 0.005 0.000 0.278 23 E C -1.586 174.774 176.600 -0.401 0.000 0.969 23 E CA -0.516 55.799 56.400 -0.142 0.000 0.796 23 E CB 1.037 30.688 29.700 -0.082 0.000 1.104 23 E HN 0.631 nan 8.360 nan 0.000 0.395 24 L N 4.522 125.583 121.223 -0.271 0.000 2.295 24 L HA 0.351 4.694 4.340 0.005 0.000 0.285 24 L C -0.504 176.247 176.870 -0.198 0.000 1.035 24 L CA -0.980 53.666 54.840 -0.324 0.000 0.806 24 L CB 0.782 42.815 42.059 -0.043 0.000 1.214 24 L HN 0.619 nan 8.230 nan 0.000 0.426 25 F N 2.092 122.058 119.950 0.027 0.000 2.661 25 F HA 0.211 4.741 4.527 0.005 0.000 0.356 25 F C 1.404 177.234 175.800 0.049 0.000 1.244 25 F CA -0.627 57.387 58.000 0.024 0.000 1.290 25 F CB -0.467 38.532 39.000 -0.001 0.000 1.677 25 F HN 0.586 nan 8.300 nan 0.000 0.649 26 A N 0.866 123.795 122.820 0.183 0.000 2.067 26 A HA -0.176 4.146 4.320 0.005 0.000 0.219 26 A C 2.170 179.819 177.584 0.107 0.000 1.158 26 A CA 1.618 53.730 52.037 0.124 0.000 0.661 26 A CB -0.469 18.585 19.000 0.089 0.000 0.801 26 A HN 0.579 nan 8.150 nan 0.000 0.452 27 D N -0.993 119.477 120.400 0.117 0.000 2.347 27 D HA -0.087 4.556 4.640 0.005 0.000 0.215 27 D C 1.309 177.645 176.300 0.061 0.000 0.976 27 D CA 0.795 54.840 54.000 0.074 0.000 0.884 27 D CB -0.042 40.795 40.800 0.061 0.000 0.915 27 D HN 0.325 nan 8.370 nan 0.000 0.526 28 K N 0.168 120.623 120.400 0.093 0.000 2.367 28 K HA 0.129 4.452 4.320 0.005 0.000 0.198 28 K C 0.739 177.385 176.600 0.077 0.000 1.132 28 K CA 0.486 56.811 56.287 0.064 0.000 0.941 28 K CB 1.920 34.447 32.500 0.046 0.000 1.052 28 K HN 0.156 nan 8.250 nan 0.000 0.507 29 V N 0.446 120.432 119.914 0.121 0.000 2.462 29 V HA 0.236 4.359 4.120 0.005 0.000 0.257 29 V C -2.161 173.993 176.094 0.101 0.000 0.944 29 V CA -1.422 60.941 62.300 0.105 0.000 0.903 29 V CB 1.261 33.173 31.823 0.148 0.000 1.128 29 V HN -0.145 nan 8.190 nan 0.000 0.486 30 P HA -0.226 nan 4.420 nan 0.000 0.215 30 P C 1.495 178.823 177.300 0.047 0.000 1.157 30 P CA 1.722 64.855 63.100 0.056 0.000 0.874 30 P CB 0.622 32.342 31.700 0.033 0.000 0.790 31 K N -0.649 119.761 120.400 0.017 0.000 2.057 31 K HA -0.076 4.247 4.320 0.005 0.000 0.206 31 K C 2.061 178.678 176.600 0.029 0.000 1.050 31 K CA 1.832 58.102 56.287 -0.028 0.000 0.935 31 K CB -0.385 32.014 32.500 -0.167 0.000 0.715 31 K HN 0.045 nan 8.250 nan 0.000 0.439 32 T N 0.402 115.013 114.554 0.095 0.000 2.857 32 T HA -0.029 4.324 4.350 0.005 0.000 0.266 32 T C 1.814 176.468 174.700 -0.075 0.000 1.048 32 T CA 1.054 63.216 62.100 0.103 0.000 1.139 32 T CB -0.143 68.779 68.868 0.090 0.000 0.874 32 T HN 0.353 nan 8.240 nan 0.000 0.455 33 A N 1.625 124.463 122.820 0.030 0.000 1.898 33 A HA -0.086 4.237 4.320 0.005 0.000 0.216 33 A C 2.216 179.852 177.584 0.086 0.000 1.181 33 A CA 1.861 53.952 52.037 0.091 0.000 0.620 33 A CB -0.580 18.497 19.000 0.128 0.000 0.819 33 A HN 0.442 nan 8.150 nan 0.000 0.442 34 E N 0.811 121.046 120.200 0.059 0.000 2.085 34 E HA -0.232 4.120 4.350 0.005 0.000 0.194 34 E C 1.806 178.383 176.600 -0.038 0.000 0.994 34 E CA 1.818 58.234 56.400 0.028 0.000 0.801 34 E CB -0.474 29.255 29.700 0.048 0.000 0.743 34 E HN 0.616 nan 8.360 nan 0.000 0.453 35 N N -0.769 117.896 118.700 -0.059 0.000 2.036 35 N HA -0.208 4.535 4.740 0.005 0.000 0.195 35 N C 1.669 177.148 175.510 -0.052 0.000 1.037 35 N CA 1.754 54.705 53.050 -0.165 0.000 0.855 35 N CB -0.615 37.805 38.487 -0.112 0.000 1.033 35 N HN 0.281 nan 8.380 nan 0.000 0.423 36 F N 1.172 121.062 119.950 -0.100 0.000 2.171 36 F HA -0.002 4.528 4.527 0.005 0.000 0.300 36 F C 2.597 178.413 175.800 0.027 0.000 1.090 36 F CA 1.194 59.207 58.000 0.021 0.000 1.293 36 F CB -0.254 38.743 39.000 -0.005 0.000 1.013 36 F HN 0.025 nan 8.300 nan 0.000 0.486 37 R N 0.270 120.857 120.500 0.146 0.000 2.073 37 R HA -0.163 4.179 4.340 0.005 0.000 0.234 37 R C 2.325 178.565 176.300 -0.100 0.000 1.134 37 R CA 1.397 57.528 56.100 0.052 0.000 0.952 37 R CB -0.678 29.658 30.300 0.060 0.000 0.850 37 R HN 0.365 nan 8.270 nan 0.000 0.433 38 A N 0.888 123.610 122.820 -0.164 0.000 1.930 38 A HA -0.087 4.236 4.320 0.005 0.000 0.217 38 A C 2.180 179.536 177.584 -0.380 0.000 1.175 38 A CA 0.982 52.863 52.037 -0.261 0.000 0.627 38 A CB -0.387 18.435 19.000 -0.296 0.000 0.815 38 A HN 0.330 nan 8.150 nan 0.000 0.443 39 L N -0.447 120.507 121.223 -0.449 0.000 2.217 39 L HA -0.097 4.246 4.340 0.005 0.000 0.211 39 L C 2.597 179.086 176.870 -0.636 0.000 1.107 39 L CA 1.124 55.530 54.840 -0.722 0.000 0.783 39 L CB -0.234 41.174 42.059 -1.084 0.000 0.919 39 L HN 0.301 nan 8.230 nan 0.000 0.442 40 S N -0.873 114.615 115.700 -0.354 0.000 2.395 40 S HA -0.121 4.352 4.470 0.005 0.000 0.225 40 S C 2.054 176.547 174.600 -0.177 0.000 1.027 40 S CA 1.591 59.710 58.200 -0.136 0.000 0.965 40 S CB -0.189 62.983 63.200 -0.047 0.000 0.812 40 S HN 0.611 nan 8.310 nan 0.000 0.482 41 T N -1.275 113.163 114.554 -0.194 0.000 3.067 41 T HA 0.302 4.655 4.350 0.005 0.000 0.261 41 T C 1.597 176.170 174.700 -0.212 0.000 1.110 41 T CA 0.930 62.931 62.100 -0.165 0.000 1.113 41 T CB -0.282 68.508 68.868 -0.129 0.000 0.917 41 T HN 0.543 nan 8.240 nan 0.000 0.499 42 G N 2.439 111.053 108.800 -0.310 0.000 2.153 42 G HA2 -0.350 3.613 3.960 0.005 0.000 0.252 42 G HA3 -0.350 3.613 3.960 0.005 0.000 0.252 42 G C 0.636 175.322 174.900 -0.357 0.000 0.994 42 G CA 0.624 45.505 45.100 -0.365 0.000 0.698 42 G HN 0.812 nan 8.290 nan 0.000 0.521 43 E N -0.319 119.685 120.200 -0.327 0.000 2.333 43 E HA -0.074 4.279 4.350 0.005 0.000 0.198 43 E C 1.665 178.060 176.600 -0.341 0.000 1.007 43 E CA 0.948 57.182 56.400 -0.277 0.000 0.845 43 E CB -0.089 29.485 29.700 -0.209 0.000 0.766 43 E HN 0.318 nan 8.360 nan 0.000 0.507 44 K N 0.003 120.073 120.400 -0.551 0.000 2.404 44 K HA 0.120 4.443 4.320 0.005 0.000 0.194 44 K C 1.115 177.346 176.600 -0.614 0.000 1.023 44 K CA 0.663 56.572 56.287 -0.631 0.000 1.094 44 K CB 0.922 32.851 32.500 -0.952 0.000 0.841 44 K HN 0.380 nan 8.250 nan 0.000 0.523 45 G N 1.540 110.034 108.800 -0.511 0.000 2.159 45 G HA2 -0.228 3.735 3.960 0.005 0.000 0.227 45 G HA3 -0.228 3.735 3.960 0.005 0.000 0.227 45 G C -0.083 174.726 174.900 -0.152 0.000 0.986 45 G CA 0.152 45.106 45.100 -0.244 0.000 0.651 45 G HN 0.302 nan 8.290 nan 0.000 0.523 46 F N -2.232 117.558 119.950 -0.266 0.000 2.693 46 F HA 0.847 5.377 4.527 0.004 0.000 0.309 46 F C 0.322 175.697 175.800 -0.709 0.000 1.129 46 F CA -0.713 57.037 58.000 -0.416 0.000 0.948 46 F CB 0.982 39.792 39.000 -0.315 0.000 1.315 46 F HN 1.093 nan 8.300 nan 0.000 0.447 47 G N 0.141 108.426 108.800 -0.858 0.000 2.335 47 G HA2 0.236 4.199 3.960 0.005 0.000 0.291 47 G HA3 0.236 4.199 3.960 0.005 0.000 0.291 47 G C -1.354 173.083 174.900 -0.772 0.000 1.261 47 G CA -0.597 43.886 45.100 -1.028 0.000 0.871 47 G HN 0.601 nan 8.290 nan 0.000 0.491 48 Y N 0.508 120.590 120.300 -0.364 0.000 2.439 48 Y HA 0.207 4.760 4.550 0.004 0.000 0.292 48 Y C 1.940 177.708 175.900 -0.219 0.000 1.130 48 Y CA 0.616 58.583 58.100 -0.221 0.000 1.254 48 Y CB -0.035 38.246 38.460 -0.297 0.000 1.000 48 Y HN 0.332 nan 8.280 nan 0.000 0.554 49 K N 0.506 120.856 120.400 -0.083 0.000 2.453 49 K HA 0.172 4.495 4.320 0.005 0.000 0.280 49 K C 1.136 177.722 176.600 -0.022 0.000 1.045 49 K CA 1.076 57.318 56.287 -0.075 0.000 1.059 49 K CB -0.306 32.142 32.500 -0.085 0.000 0.901 49 K HN 0.533 nan 8.250 nan 0.000 0.475 50 G N 2.329 111.123 108.800 -0.010 0.000 2.195 50 G HA2 -0.310 3.653 3.960 0.005 0.000 0.246 50 G HA3 -0.310 3.653 3.960 0.005 0.000 0.246 50 G C 0.074 175.009 174.900 0.057 0.000 0.984 50 G CA 0.345 45.456 45.100 0.019 0.000 0.633 50 G HN 0.820 nan 8.290 nan 0.000 0.525 51 S N -0.388 115.366 115.700 0.090 0.000 2.655 51 S HA 0.712 5.185 4.470 0.005 0.000 0.265 51 S C 0.792 175.434 174.600 0.070 0.000 1.240 51 S CA 0.087 58.390 58.200 0.172 0.000 0.986 51 S CB 1.716 65.063 63.200 0.245 0.000 0.985 51 S HN 1.812 nan 8.310 nan 0.000 0.562 52 C N -0.939 118.421 119.300 0.100 0.000 2.771 52 C HA 0.831 5.294 4.460 0.005 0.000 0.333 52 C C -0.712 174.254 174.990 -0.039 0.000 1.267 52 C CA -1.333 57.727 59.018 0.069 0.000 1.721 52 C CB -0.277 27.536 27.740 0.122 0.000 2.222 52 C HN 0.727 nan 8.230 nan 0.000 0.485 53 F N 2.304 122.300 119.950 0.077 0.000 2.375 53 F HA 0.326 4.856 4.527 0.005 0.000 0.362 53 F C 1.987 177.799 175.800 0.019 0.000 1.129 53 F CA -0.099 57.912 58.000 0.018 0.000 1.154 53 F CB 0.344 39.363 39.000 0.032 0.000 1.205 53 F HN 0.806 nan 8.300 nan 0.000 0.513 54 H N 2.220 121.341 119.070 0.085 0.000 2.551 54 H HA 0.196 4.754 4.556 0.005 0.000 0.266 54 H C 0.292 175.670 175.328 0.084 0.000 0.964 54 H CA 0.110 56.202 56.048 0.075 0.000 1.180 54 H CB 0.405 30.186 29.762 0.032 0.000 1.408 54 H HN 0.489 nan 8.280 nan 0.000 0.563 55 R N 0.858 121.161 120.500 -0.328 0.000 2.518 55 R HA 0.484 4.827 4.340 0.005 0.000 0.296 55 R C -1.850 174.408 176.300 -0.070 0.000 1.080 55 R CA -0.398 55.596 56.100 -0.178 0.000 0.922 55 R CB 1.158 31.286 30.300 -0.287 0.000 1.184 55 R HN 0.115 nan 8.270 nan 0.000 0.445 56 I N 6.287 126.867 120.570 0.017 0.000 2.447 56 I HA 0.402 4.574 4.170 0.005 0.000 0.287 56 I C -0.507 175.647 176.117 0.061 0.000 1.023 56 I CA -0.745 60.578 61.300 0.038 0.000 1.083 56 I CB 2.187 40.228 38.000 0.069 0.000 1.245 56 I HN 0.506 nan 8.210 nan 0.000 0.434 57 I N 7.863 128.478 120.570 0.075 0.000 2.420 57 I HA 0.328 4.500 4.170 0.005 0.000 0.282 57 I C -2.411 173.797 176.117 0.151 0.000 1.019 57 I CA -2.014 59.373 61.300 0.145 0.000 1.130 57 I CB 1.771 39.940 38.000 0.282 0.000 1.262 57 I HN 0.170 nan 8.210 nan 0.000 0.454 58 P HA 0.018 nan 4.420 nan 0.000 0.262 58 P C 0.906 178.282 177.300 0.126 0.000 1.182 58 P CA 0.892 64.044 63.100 0.087 0.000 0.761 58 P CB 0.556 32.285 31.700 0.049 0.000 0.795 59 G N 1.728 110.605 108.800 0.128 0.000 2.179 59 G HA2 -0.330 3.633 3.960 0.005 0.000 0.260 59 G HA3 -0.330 3.633 3.960 0.005 0.000 0.260 59 G C 0.280 175.345 174.900 0.276 0.000 0.977 59 G CA 0.238 45.432 45.100 0.157 0.000 0.641 59 G HN 0.520 nan 8.290 nan 0.000 0.533 60 F N 0.421 120.422 119.950 0.085 0.000 2.102 60 F HA 0.728 5.257 4.527 0.004 0.000 0.245 60 F C 0.457 176.317 175.800 0.100 0.000 1.049 60 F CA 1.587 59.652 58.000 0.109 0.000 1.227 60 F CB 0.226 39.291 39.000 0.109 0.000 1.527 60 F HN 0.574 nan 8.300 nan 0.000 0.624 61 M N -0.304 119.146 119.600 -0.250 0.000 2.956 61 M HA 0.484 4.967 4.480 0.005 0.000 0.272 61 M C -2.042 174.176 176.300 -0.138 0.000 1.132 61 M CA -1.213 53.924 55.300 -0.271 0.000 0.805 61 M CB 1.581 33.868 32.600 -0.523 0.000 1.639 61 M HN -0.060 nan 8.290 nan 0.000 0.520 62 C N 1.347 120.648 119.300 0.001 0.000 2.319 62 C HA 0.814 5.277 4.460 0.005 0.000 0.323 62 C C -0.634 174.489 174.990 0.222 0.000 1.277 62 C CA -0.358 58.710 59.018 0.083 0.000 1.517 62 C CB 1.064 28.802 27.740 -0.003 0.000 2.206 62 C HN 0.853 nan 8.230 nan 0.000 0.486 63 Q N 1.833 121.698 119.800 0.108 0.000 2.312 63 Q HA 0.704 5.047 4.340 0.005 0.000 0.263 63 Q C -0.100 175.725 176.000 -0.292 0.000 0.995 63 Q CA -0.072 55.679 55.803 -0.086 0.000 0.853 63 Q CB 1.871 30.465 28.738 -0.240 0.000 1.300 63 Q HN 0.999 nan 8.270 nan 0.000 0.448 64 G N -0.018 108.361 108.800 -0.703 0.000 2.731 64 G HA2 0.560 4.523 3.960 0.005 0.000 0.309 64 G HA3 0.560 4.523 3.960 0.005 0.000 0.309 64 G C 0.073 174.462 174.900 -0.851 0.000 1.273 64 G CA -0.114 44.473 45.100 -0.855 0.000 0.798 64 G HN 1.127 nan 8.290 nan 0.000 0.509 65 G N -0.709 107.809 108.800 -0.470 0.000 2.176 65 G HA2 -0.188 3.775 3.960 0.005 0.000 0.232 65 G HA3 -0.188 3.775 3.960 0.005 0.000 0.232 65 G C 0.155 175.169 174.900 0.189 0.000 0.986 65 G CA 0.748 45.902 45.100 0.090 0.000 0.643 65 G HN 1.018 nan 8.290 nan 0.000 0.522 66 D N 1.017 121.402 120.400 -0.024 0.000 2.517 66 D HA 0.417 5.060 4.640 0.005 0.000 0.220 66 D C 1.510 177.634 176.300 -0.292 0.000 1.158 66 D CA -0.923 52.939 54.000 -0.230 0.000 0.992 66 D CB -0.803 39.797 40.800 -0.333 0.000 1.058 66 D HN 0.363 nan 8.370 nan 0.000 0.516 67 F N 0.929 120.789 119.950 -0.150 0.000 2.811 67 F HA 0.118 4.648 4.527 0.005 0.000 0.301 67 F C 1.689 177.246 175.800 -0.405 0.000 1.151 67 F CA 0.493 58.371 58.000 -0.203 0.000 1.412 67 F CB -0.629 38.373 39.000 0.003 0.000 1.113 67 F HN 0.168 nan 8.300 nan 0.000 0.579 68 T N -2.519 111.673 114.554 -0.604 0.000 3.045 68 T HA 0.208 4.561 4.350 0.005 0.000 0.239 68 T C 1.795 176.250 174.700 -0.408 0.000 1.008 68 T CA -0.017 61.841 62.100 -0.403 0.000 1.143 68 T CB -0.072 68.569 68.868 -0.378 0.000 0.894 68 T HN 0.208 nan 8.240 nan 0.000 0.451 69 R N 0.216 120.444 120.500 -0.453 0.000 2.307 69 R HA 0.227 4.570 4.340 0.005 0.000 0.200 69 R C 0.143 176.328 176.300 -0.192 0.000 0.893 69 R CA 0.478 56.425 56.100 -0.255 0.000 1.042 69 R CB -0.439 29.740 30.300 -0.202 0.000 1.059 69 R HN 0.642 nan 8.270 nan 0.000 0.530 70 H N 1.044 120.034 119.070 -0.134 0.000 2.861 70 H HA -0.146 4.413 4.556 0.005 0.000 0.289 70 H C 0.363 175.577 175.328 -0.189 0.000 1.176 70 H CA 1.137 57.116 56.048 -0.116 0.000 1.146 70 H CB -1.647 28.093 29.762 -0.036 0.000 1.330 70 H HN 0.468 nan 8.280 nan 0.000 0.379 71 N N -1.894 116.624 118.700 -0.303 0.000 2.081 71 N HA 0.216 4.959 4.740 0.005 0.000 0.230 71 N C 1.351 176.512 175.510 -0.582 0.000 1.351 71 N CA 0.643 53.486 53.050 -0.344 0.000 0.840 71 N CB 0.710 39.124 38.487 -0.122 0.000 1.189 71 N HN 0.469 nan 8.380 nan 0.000 0.503 72 G N 0.060 108.376 108.800 -0.807 0.000 2.232 72 G HA2 -0.332 3.631 3.960 0.005 0.000 0.226 72 G HA3 -0.332 3.631 3.960 0.005 0.000 0.226 72 G C 0.945 175.727 174.900 -0.197 0.000 0.996 72 G CA 0.769 45.592 45.100 -0.461 0.000 0.626 72 G HN 0.766 nan 8.290 nan 0.000 0.509 73 T N -1.248 113.187 114.554 -0.198 0.000 3.081 73 T HA 0.558 4.911 4.350 0.005 0.000 0.250 73 T C 1.365 175.972 174.700 -0.155 0.000 1.100 73 T CA 1.317 63.338 62.100 -0.132 0.000 1.038 73 T CB 0.803 69.611 68.868 -0.101 0.000 0.962 73 T HN 1.414 nan 8.240 nan 0.000 0.516 74 G N -0.418 108.248 108.800 -0.223 0.000 3.217 74 G HA2 0.669 4.632 3.960 0.005 0.000 0.213 74 G HA3 0.669 4.632 3.960 0.005 0.000 0.213 74 G C 0.151 174.852 174.900 -0.333 0.000 1.294 74 G CA -0.473 44.467 45.100 -0.268 0.000 0.987 74 G HN 1.079 nan 8.290 nan 0.000 0.584 75 G N -1.208 107.280 108.800 -0.521 0.000 2.663 75 G HA2 0.462 4.424 3.960 0.005 0.000 0.686 75 G HA3 0.462 4.424 3.960 0.005 0.000 0.686 75 G C -0.608 174.006 174.900 -0.477 0.000 1.288 75 G CA 0.172 44.806 45.100 -0.776 0.000 0.836 75 G HN 1.554 nan 8.290 nan 0.000 0.584 76 K N -1.744 118.429 120.400 -0.378 0.000 2.597 76 K HA 0.775 5.098 4.320 0.005 0.000 0.282 76 K C 0.131 176.810 176.600 0.131 0.000 0.975 76 K CA -0.294 55.938 56.287 -0.092 0.000 0.867 76 K CB 1.195 33.590 32.500 -0.175 0.000 1.465 76 K HN 1.682 nan 8.250 nan 0.000 0.417 77 S N 0.491 116.302 115.700 0.185 0.000 2.686 77 S HA 0.277 4.750 4.470 0.005 0.000 0.270 77 S C 1.332 175.990 174.600 0.095 0.000 1.194 77 S CA -0.558 57.769 58.200 0.211 0.000 0.990 77 S CB 0.128 63.557 63.200 0.383 0.000 1.029 77 S HN 0.830 nan 8.310 nan 0.000 0.560 78 I N -2.284 118.169 120.570 -0.196 0.000 3.564 78 I HA 0.210 4.383 4.170 0.005 0.000 0.294 78 I C 0.186 176.080 176.117 -0.372 0.000 1.289 78 I CA 0.297 61.441 61.300 -0.260 0.000 1.325 78 I CB -0.479 37.202 38.000 -0.531 0.000 1.039 78 I HN 0.549 nan 8.210 nan 0.000 0.474 79 Y N 2.182 122.472 120.300 -0.016 0.000 2.507 79 Y HA 0.644 5.197 4.550 0.006 0.000 0.254 79 Y C 1.248 177.162 175.900 0.024 0.000 1.171 79 Y CA -0.131 57.947 58.100 -0.035 0.000 1.238 79 Y CB 0.125 38.507 38.460 -0.129 0.000 1.148 79 Y HN 0.366 nan 8.280 nan 0.000 0.525 80 G N 0.132 109.016 108.800 0.140 0.000 2.298 80 G HA2 -0.196 3.767 3.960 0.005 0.000 0.309 80 G HA3 -0.196 3.767 3.960 0.005 0.000 0.309 80 G C 0.191 175.146 174.900 0.091 0.000 1.279 80 G CA -0.152 45.007 45.100 0.099 0.000 1.042 80 G HN 0.048 nan 8.290 nan 0.000 0.480 81 E N 0.213 120.449 120.200 0.061 0.000 2.031 81 E HA 0.078 4.431 4.350 0.005 0.000 0.193 81 E C 0.912 177.574 176.600 0.104 0.000 0.994 81 E CA 2.027 58.451 56.400 0.039 0.000 0.800 81 E CB -0.071 29.633 29.700 0.007 0.000 0.752 81 E HN 0.563 nan 8.360 nan 0.000 0.447 82 K N -1.323 119.166 120.400 0.148 0.000 2.512 82 K HA 0.411 4.734 4.320 0.005 0.000 0.263 82 K C -1.176 175.602 176.600 0.297 0.000 0.966 82 K CA -0.822 55.578 56.287 0.188 0.000 0.851 82 K CB 1.987 34.528 32.500 0.069 0.000 1.395 82 K HN 0.065 nan 8.250 nan 0.000 0.440 83 F N -1.135 118.861 119.950 0.076 0.000 2.650 83 F HA 0.494 5.024 4.527 0.004 0.000 0.320 83 F C -0.160 175.643 175.800 0.006 0.000 1.091 83 F CA -1.250 56.771 58.000 0.035 0.000 0.962 83 F CB 0.700 39.720 39.000 0.033 0.000 1.363 83 F HN 0.418 nan 8.300 nan 0.000 0.482 84 E N 0.470 120.705 120.200 0.058 0.000 2.408 84 E HA 0.041 4.394 4.350 0.005 0.000 0.259 84 E C -1.099 175.403 176.600 -0.164 0.000 1.110 84 E CA -0.218 56.149 56.400 -0.055 0.000 0.929 84 E CB 0.343 30.044 29.700 0.002 0.000 0.971 84 E HN 0.602 nan 8.360 nan 0.000 0.438 85 D N 2.185 122.483 120.400 -0.169 0.000 2.338 85 D HA -0.004 4.639 4.640 0.005 0.000 0.255 85 D C 0.807 176.940 176.300 -0.278 0.000 1.237 85 D CA 0.118 53.956 54.000 -0.270 0.000 0.883 85 D CB 1.012 41.649 40.800 -0.272 0.000 1.087 85 D HN 0.608 nan 8.370 nan 0.000 0.485 86 E N 2.629 122.705 120.200 -0.207 0.000 2.038 86 E HA -0.224 4.129 4.350 0.005 0.000 0.195 86 E C 0.116 176.588 176.600 -0.213 0.000 1.000 86 E CA 1.181 57.503 56.400 -0.131 0.000 0.803 86 E CB 0.300 29.985 29.700 -0.026 0.000 0.750 86 E HN 0.663 nan 8.360 nan 0.000 0.448 87 N N -3.199 115.285 118.700 -0.361 0.000 3.348 87 N HA 0.092 4.835 4.740 0.005 0.000 0.233 87 N C -1.455 173.753 175.510 -0.505 0.000 1.440 87 N CA -0.646 52.193 53.050 -0.353 0.000 0.887 87 N CB -0.005 38.415 38.487 -0.111 0.000 1.410 87 N HN -0.069 nan 8.380 nan 0.000 0.502 88 F N 0.054 120.034 119.950 0.051 0.000 2.841 88 F HA 0.538 5.067 4.527 0.003 0.000 0.358 88 F C 1.097 176.921 175.800 0.039 0.000 1.261 88 F CA -0.741 57.294 58.000 0.058 0.000 1.233 88 F CB -0.206 38.834 39.000 0.067 0.000 1.008 88 F HN 0.458 nan 8.300 nan 0.000 0.507 89 I N -0.157 120.491 120.570 0.130 0.000 2.163 89 I HA -0.218 3.955 4.170 0.005 0.000 0.243 89 I C 0.892 177.042 176.117 0.055 0.000 1.085 89 I CA 1.315 62.660 61.300 0.075 0.000 1.347 89 I CB -0.089 37.926 38.000 0.026 0.000 1.044 89 I HN 0.006 nan 8.210 nan 0.000 0.408 90 L N 0.619 121.870 121.223 0.047 0.000 2.379 90 L HA 0.327 4.669 4.340 0.005 0.000 0.269 90 L C -0.119 176.754 176.870 0.004 0.000 1.084 90 L CA -0.381 54.456 54.840 -0.004 0.000 0.802 90 L CB 0.939 42.978 42.059 -0.033 0.000 1.175 90 L HN -0.000 nan 8.230 nan 0.000 0.448 91 K N -0.298 120.083 120.400 -0.032 0.000 2.306 91 K HA 0.438 4.761 4.320 0.005 0.000 0.236 91 K C -1.078 175.456 176.600 -0.110 0.000 1.013 91 K CA -0.997 55.280 56.287 -0.017 0.000 0.857 91 K CB 1.318 33.849 32.500 0.050 0.000 1.214 91 K HN 0.418 nan 8.250 nan 0.000 0.449 92 H N 0.821 119.893 119.070 0.004 0.000 2.923 92 H HA 0.039 4.597 4.556 0.004 0.000 0.251 92 H C 0.672 175.983 175.328 -0.029 0.000 1.741 92 H CA -0.090 55.943 56.048 -0.025 0.000 1.387 92 H CB -0.168 29.561 29.762 -0.055 0.000 1.740 92 H HN 0.640 nan 8.280 nan 0.000 0.544 93 T N -1.268 113.314 114.554 0.046 0.000 3.081 93 T HA 0.322 4.675 4.350 0.005 0.000 0.255 93 T C 1.113 175.836 174.700 0.038 0.000 1.113 93 T CA 0.327 62.449 62.100 0.037 0.000 1.082 93 T CB 0.419 69.296 68.868 0.014 0.000 0.939 93 T HN 0.596 nan 8.240 nan 0.000 0.506 94 G N 0.865 109.690 108.800 0.041 0.000 2.317 94 G HA2 0.462 4.425 3.960 0.005 0.000 0.293 94 G HA3 0.462 4.425 3.960 0.005 0.000 0.293 94 G C -3.340 171.585 174.900 0.042 0.000 1.287 94 G CA -1.164 43.962 45.100 0.043 0.000 0.850 94 G HN -0.013 nan 8.290 nan 0.000 0.515 95 P HA 0.364 nan 4.420 nan 0.000 0.266 95 P C 1.016 178.327 177.300 0.019 0.000 1.195 95 P CA 2.101 65.223 63.100 0.038 0.000 0.768 95 P CB 0.975 32.695 31.700 0.035 0.000 0.838 96 G N 2.081 110.890 108.800 0.015 0.000 2.217 96 G HA2 -0.203 3.760 3.960 0.005 0.000 0.246 96 G HA3 -0.203 3.760 3.960 0.005 0.000 0.246 96 G C 0.240 175.113 174.900 -0.044 0.000 0.990 96 G CA -0.518 44.582 45.100 -0.001 0.000 0.627 96 G HN 0.461 nan 8.290 nan 0.000 0.522 97 I N 1.297 121.828 120.570 -0.065 0.000 2.648 97 I HA 0.300 4.473 4.170 0.005 0.000 0.284 97 I C 0.463 176.396 176.117 -0.307 0.000 1.153 97 I CA -0.313 60.891 61.300 -0.160 0.000 1.426 97 I CB 1.039 38.962 38.000 -0.128 0.000 1.381 97 I HN 0.164 nan 8.210 nan 0.000 0.571 98 L N 6.896 127.798 121.223 -0.535 0.000 2.287 98 L HA 0.443 4.786 4.340 0.005 0.000 0.287 98 L C -0.085 176.172 176.870 -1.022 0.000 1.022 98 L CA 0.446 54.771 54.840 -0.857 0.000 0.814 98 L CB 1.341 42.635 42.059 -1.275 0.000 1.217 98 L HN 0.646 nan 8.230 nan 0.000 0.420 99 S N 4.743 119.924 115.700 -0.864 0.000 2.588 99 S HA 0.720 5.193 4.470 0.005 0.000 0.275 99 S C -0.864 173.699 174.600 -0.061 0.000 1.130 99 S CA -0.834 57.040 58.200 -0.543 0.000 0.855 99 S CB 1.165 63.895 63.200 -0.784 0.000 1.116 99 S HN 0.519 nan 8.310 nan 0.000 0.472 100 M N 3.060 122.902 119.600 0.404 0.000 2.180 100 M HA 0.441 4.924 4.480 0.005 0.000 0.358 100 M C 0.432 177.158 176.300 0.709 0.000 1.233 100 M CA -0.404 55.210 55.300 0.524 0.000 1.114 100 M CB 0.440 33.245 32.600 0.340 0.000 1.594 100 M HN 0.783 nan 8.290 nan 0.000 0.467 101 A N 5.071 128.272 122.820 0.636 0.000 2.304 101 A HA 0.662 4.985 4.320 0.005 0.000 0.271 101 A C 0.217 178.018 177.584 0.363 0.000 1.091 101 A CA -0.431 51.939 52.037 0.555 0.000 0.812 101 A CB 0.512 19.722 19.000 0.349 0.000 1.056 101 A HN 1.029 nan 8.150 nan 0.000 0.489 102 N N -1.453 117.423 118.700 0.294 0.000 3.364 102 N HA 0.568 5.311 4.740 0.005 0.000 0.294 102 N C -0.682 174.886 175.510 0.096 0.000 1.562 102 N CA -0.220 52.905 53.050 0.125 0.000 0.862 102 N CB 1.459 39.959 38.487 0.023 0.000 1.691 102 N HN 0.718 nan 8.380 nan 0.000 0.572 103 A N -0.680 122.165 122.820 0.041 0.000 2.610 103 A HA 0.705 5.028 4.320 0.005 0.000 0.290 103 A C 0.484 178.079 177.584 0.017 0.000 1.001 103 A CA 0.298 52.357 52.037 0.037 0.000 1.004 103 A CB -0.503 18.512 19.000 0.025 0.000 1.220 103 A HN 1.363 nan 8.150 nan 0.000 0.507 104 G N -0.349 108.451 108.800 -0.000 0.000 2.343 104 G HA2 0.242 4.204 3.960 0.005 0.000 0.465 104 G HA3 0.242 4.204 3.960 0.005 0.000 0.465 104 G C -3.538 171.355 174.900 -0.013 0.000 1.282 104 G CA -0.784 44.312 45.100 -0.006 0.000 0.996 104 G HN 0.039 nan 8.290 nan 0.000 0.521 105 P HA 0.248 nan 4.420 nan 0.000 0.267 105 P C 0.015 177.320 177.300 0.009 0.000 1.205 105 P CA 0.322 63.440 63.100 0.029 0.000 0.765 105 P CB 0.221 31.946 31.700 0.042 0.000 0.828 106 N N 0.620 119.316 118.700 -0.006 0.000 2.756 106 N HA -0.125 4.617 4.740 0.005 0.000 0.248 106 N C -0.156 175.317 175.510 -0.061 0.000 1.062 106 N CA 1.535 54.557 53.050 -0.047 0.000 0.696 106 N CB -1.987 36.492 38.487 -0.015 0.000 0.946 106 N HN 0.577 nan 8.380 nan 0.000 0.548 107 T N -4.117 110.387 114.554 -0.083 0.000 3.380 107 T HA 0.164 4.517 4.350 0.005 0.000 0.289 107 T C 0.142 174.782 174.700 -0.100 0.000 1.012 107 T CA -0.629 61.433 62.100 -0.063 0.000 0.944 107 T CB 0.354 69.209 68.868 -0.023 0.000 1.172 107 T HN 0.036 nan 8.240 nan 0.000 0.502 108 N N 1.557 120.097 118.700 -0.266 0.000 2.483 108 N HA 0.384 5.127 4.740 0.005 0.000 0.264 108 N C 0.778 176.210 175.510 -0.130 0.000 1.197 108 N CA 0.469 53.303 53.050 -0.360 0.000 0.927 108 N CB 1.666 39.544 38.487 -1.016 0.000 1.065 108 N HN 0.590 nan 8.380 nan 0.000 0.461 109 G N 0.486 109.333 108.800 0.078 0.000 2.851 109 G HA2 0.068 4.031 3.960 0.005 0.000 0.208 109 G HA3 0.068 4.031 3.960 0.005 0.000 0.208 109 G C 0.636 175.722 174.900 0.310 0.000 1.894 109 G CA 0.074 45.290 45.100 0.195 0.000 0.732 109 G HN 0.527 nan 8.290 nan 0.000 0.802 110 S N -0.949 114.910 115.700 0.264 0.000 2.604 110 S HA 0.281 4.754 4.470 0.005 0.000 0.235 110 S C 0.632 175.572 174.600 0.567 0.000 1.043 110 S CA -0.150 58.319 58.200 0.448 0.000 0.997 110 S CB 0.216 63.682 63.200 0.444 0.000 0.956 110 S HN 0.390 nan 8.310 nan 0.000 0.535 111 Q N 1.278 121.276 119.800 0.330 0.000 2.352 111 Q HA 0.534 4.876 4.340 0.005 0.000 0.260 111 Q C -0.793 175.433 176.000 0.376 0.000 0.976 111 Q CA -0.142 55.801 55.803 0.234 0.000 0.881 111 Q CB 0.618 29.432 28.738 0.126 0.000 1.235 111 Q HN 0.649 nan 8.270 nan 0.000 0.419 112 F N -0.056 120.096 119.950 0.336 0.000 2.715 112 F HA 0.788 5.317 4.527 0.004 0.000 0.318 112 F C -1.396 174.624 175.800 0.366 0.000 1.141 112 F CA -1.770 56.450 58.000 0.366 0.000 0.950 112 F CB 1.065 40.308 39.000 0.405 0.000 1.374 112 F HN 0.402 nan 8.300 nan 0.000 0.477 113 F N -0.260 119.881 119.950 0.319 0.000 2.601 113 F HA 0.822 5.352 4.527 0.004 0.000 0.309 113 F C -1.801 174.113 175.800 0.189 0.000 1.089 113 F CA -1.973 56.118 58.000 0.151 0.000 0.940 113 F CB 1.387 40.349 39.000 -0.065 0.000 1.273 113 F HN 0.474 nan 8.300 nan 0.000 0.450 114 I N 2.885 123.625 120.570 0.284 0.000 2.330 114 I HA 0.330 4.503 4.170 0.005 0.000 0.289 114 I C -0.546 175.643 176.117 0.120 0.000 1.001 114 I CA -0.646 60.730 61.300 0.127 0.000 1.193 114 I CB 1.146 39.282 38.000 0.226 0.000 1.345 114 I HN 0.679 nan 8.210 nan 0.000 0.461 115 C N 3.842 123.184 119.300 0.070 0.000 2.637 115 C HA 0.195 4.658 4.460 0.005 0.000 0.418 115 C C 1.814 176.847 174.990 0.072 0.000 1.319 115 C CA -0.232 58.847 59.018 0.102 0.000 1.949 115 C CB 0.219 28.029 27.740 0.117 0.000 2.639 115 C HN 0.878 nan 8.230 nan 0.000 0.594 116 T N -1.212 113.392 114.554 0.083 0.000 3.044 116 T HA 0.531 4.884 4.350 0.005 0.000 0.260 116 T C 0.094 174.852 174.700 0.097 0.000 1.019 116 T CA 0.414 62.560 62.100 0.078 0.000 0.921 116 T CB 0.135 69.045 68.868 0.070 0.000 1.053 116 T HN 1.042 nan 8.240 nan 0.000 0.533 117 A N 0.942 123.835 122.820 0.122 0.000 2.599 117 A HA 0.683 5.006 4.320 0.005 0.000 0.290 117 A C -1.120 176.528 177.584 0.107 0.000 1.101 117 A CA -1.187 50.925 52.037 0.126 0.000 0.674 117 A CB 1.112 20.219 19.000 0.179 0.000 1.277 117 A HN 0.299 nan 8.150 nan 0.000 0.419 118 K N 0.636 121.090 120.400 0.091 0.000 2.379 118 K HA 0.378 4.700 4.320 0.005 0.000 0.284 118 K C -0.179 176.404 176.600 -0.029 0.000 1.044 118 K CA 0.885 57.205 56.287 0.055 0.000 0.974 118 K CB 0.256 32.797 32.500 0.069 0.000 0.962 118 K HN 0.779 nan 8.250 nan 0.000 0.474 119 T N 1.667 116.098 114.554 -0.205 0.000 3.514 119 T HA 0.077 4.430 4.350 0.005 0.000 0.259 119 T C 0.743 174.974 174.700 -0.781 0.000 1.466 119 T CA -0.786 60.779 62.100 -0.892 0.000 1.562 119 T CB 0.607 68.997 68.868 -0.797 0.000 0.924 119 T HN 0.755 nan 8.240 nan 0.000 0.678 120 E N 1.505 121.530 120.200 -0.293 0.000 2.267 120 E HA -0.196 4.157 4.350 0.005 0.000 0.197 120 E C 1.228 177.821 176.600 -0.011 0.000 0.998 120 E CA 0.967 57.335 56.400 -0.052 0.000 0.830 120 E CB -0.618 29.135 29.700 0.089 0.000 0.751 120 E HN 0.971 nan 8.360 nan 0.000 0.491 121 W N 0.819 122.115 121.300 -0.006 0.000 2.699 121 W HA 0.204 4.866 4.660 0.004 0.000 0.249 121 W C 1.487 177.989 176.519 -0.028 0.000 1.280 121 W CA 0.035 57.366 57.345 -0.024 0.000 1.345 121 W CB -0.513 28.917 29.460 -0.050 0.000 1.128 121 W HN -0.102 nan 8.180 nan 0.000 0.642 122 L N 0.872 121.856 121.223 -0.398 0.000 2.585 122 L HA 0.126 4.469 4.340 0.005 0.000 0.226 122 L C 0.336 177.174 176.870 -0.052 0.000 1.113 122 L CA -0.153 54.515 54.840 -0.287 0.000 0.876 122 L CB -0.700 40.905 42.059 -0.756 0.000 1.072 122 L HN -0.244 nan 8.230 nan 0.000 0.468 123 D N 1.228 121.640 120.400 0.020 0.000 2.488 123 D HA 0.201 4.843 4.640 0.005 0.000 0.238 123 D C 1.317 177.605 176.300 -0.020 0.000 1.138 123 D CA 1.417 55.513 54.000 0.160 0.000 0.873 123 D CB 1.024 41.899 40.800 0.124 0.000 1.183 123 D HN 0.269 nan 8.370 nan 0.000 0.458 124 G N 2.199 110.900 108.800 -0.165 0.000 2.184 124 G HA2 -0.364 3.599 3.960 0.005 0.000 0.264 124 G HA3 -0.364 3.599 3.960 0.005 0.000 0.264 124 G C 1.035 175.247 174.900 -1.146 0.000 0.975 124 G CA 0.585 45.234 45.100 -0.751 0.000 0.642 124 G HN 0.538 nan 8.290 nan 0.000 0.536 125 K N -0.706 119.416 120.400 -0.463 0.000 2.436 125 K HA 0.172 4.495 4.320 0.005 0.000 0.198 125 K C 0.179 176.709 176.600 -0.117 0.000 1.174 125 K CA -0.010 56.113 56.287 -0.273 0.000 0.951 125 K CB 0.736 33.203 32.500 -0.055 0.000 1.040 125 K HN 0.535 nan 8.250 nan 0.000 0.536 126 H N 0.759 120.027 119.070 0.331 0.000 2.589 126 H HA 0.233 4.792 4.556 0.005 0.000 0.351 126 H C -0.798 174.893 175.328 0.604 0.000 1.074 126 H CA -0.758 55.601 56.048 0.519 0.000 1.203 126 H CB 2.450 32.562 29.762 0.583 0.000 1.558 126 H HN -0.243 nan 8.280 nan 0.000 0.522 127 V N 4.427 124.660 119.914 0.530 0.000 2.415 127 V HA -0.005 4.118 4.120 0.005 0.000 0.267 127 V C 0.640 176.911 176.094 0.295 0.000 1.042 127 V CA -0.362 62.138 62.300 0.333 0.000 1.000 127 V CB 0.649 32.538 31.823 0.110 0.000 1.015 127 V HN 0.423 nan 8.190 nan 0.000 0.478 128 V N 7.216 127.212 119.914 0.136 0.000 2.530 128 V HA 0.218 4.341 4.120 0.005 0.000 0.282 128 V C 0.564 176.725 176.094 0.111 0.000 1.048 128 V CA 0.264 62.526 62.300 -0.063 0.000 0.997 128 V CB 0.722 32.406 31.823 -0.233 0.000 0.987 128 V HN 0.940 nan 8.190 nan 0.000 0.477 129 F N 1.979 121.874 119.950 -0.092 0.000 2.915 129 F HA 0.802 5.331 4.527 0.004 0.000 0.347 129 F C 0.457 176.017 175.800 -0.399 0.000 1.104 129 F CA 0.010 57.960 58.000 -0.082 0.000 1.126 129 F CB 0.156 39.098 39.000 -0.097 0.000 1.145 129 F HN 0.571 nan 8.300 nan 0.000 0.541 130 G N 1.032 109.198 108.800 -1.057 0.000 2.488 130 G HA2 0.534 4.496 3.960 0.005 0.000 0.301 130 G HA3 0.534 4.496 3.960 0.005 0.000 0.301 130 G C -2.136 172.221 174.900 -0.904 0.000 1.339 130 G CA -0.728 43.528 45.100 -1.406 0.000 0.803 130 G HN 0.410 nan 8.290 nan 0.000 0.482 131 K N -1.280 118.726 120.400 -0.657 0.000 2.556 131 K HA 0.671 4.994 4.320 0.005 0.000 0.274 131 K C -1.255 175.294 176.600 -0.086 0.000 0.966 131 K CA -0.900 55.243 56.287 -0.240 0.000 0.865 131 K CB 2.036 34.529 32.500 -0.012 0.000 1.444 131 K HN 0.421 nan 8.250 nan 0.000 0.433 132 V N 3.077 122.987 119.914 -0.007 0.000 2.529 132 V HA 0.005 4.128 4.120 0.005 0.000 0.292 132 V C 1.284 177.324 176.094 -0.090 0.000 1.028 132 V CA 0.267 62.530 62.300 -0.061 0.000 1.074 132 V CB 0.866 32.649 31.823 -0.067 0.000 0.958 132 V HN 0.904 nan 8.190 nan 0.000 0.481 133 K N 3.313 123.630 120.400 -0.139 0.000 2.214 133 K HA 0.218 4.541 4.320 0.005 0.000 0.201 133 K C 0.595 177.139 176.600 -0.095 0.000 1.049 133 K CA 0.471 56.705 56.287 -0.089 0.000 0.978 133 K CB 0.552 33.006 32.500 -0.077 0.000 0.842 133 K HN 0.787 nan 8.250 nan 0.000 0.474 134 E N -2.229 117.885 120.200 -0.143 0.000 2.392 134 E HA 0.365 4.718 4.350 0.005 0.000 0.279 134 E C -1.059 175.454 176.600 -0.146 0.000 0.964 134 E CA 0.114 56.446 56.400 -0.114 0.000 0.777 134 E CB 2.034 31.680 29.700 -0.091 0.000 1.249 134 E HN 0.262 nan 8.360 nan 0.000 0.449 135 G N 2.332 111.073 108.800 -0.099 0.000 2.131 135 G HA2 -0.281 3.682 3.960 0.005 0.000 0.223 135 G HA3 -0.281 3.682 3.960 0.005 0.000 0.223 135 G C 0.618 175.471 174.900 -0.078 0.000 0.990 135 G CA 0.438 45.485 45.100 -0.090 0.000 0.671 135 G HN 0.483 nan 8.290 nan 0.000 0.521 136 M N 1.884 121.444 119.600 -0.066 0.000 2.267 136 M HA -0.023 4.460 4.480 0.005 0.000 0.263 136 M C 2.386 178.673 176.300 -0.022 0.000 1.063 136 M CA 2.340 57.615 55.300 -0.041 0.000 1.090 136 M CB -0.424 32.158 32.600 -0.029 0.000 1.392 136 M HN 0.553 nan 8.290 nan 0.000 0.422 137 N N 0.180 118.868 118.700 -0.020 0.000 2.309 137 N HA -0.162 4.581 4.740 0.005 0.000 0.182 137 N C 1.431 176.941 175.510 0.000 0.000 1.018 137 N CA 1.447 54.492 53.050 -0.008 0.000 0.876 137 N CB -0.692 37.791 38.487 -0.007 0.000 0.972 137 N HN 0.354 nan 8.380 nan 0.000 0.434 138 I N 1.140 121.708 120.570 -0.003 0.000 2.353 138 I HA -0.095 4.078 4.170 0.005 0.000 0.248 138 I C 2.332 178.455 176.117 0.010 0.000 1.119 138 I CA 0.453 61.762 61.300 0.014 0.000 1.417 138 I CB -0.959 37.049 38.000 0.015 0.000 1.078 138 I HN -0.048 nan 8.210 nan 0.000 0.421 139 V N 1.013 120.923 119.914 -0.007 0.000 2.427 139 V HA -0.227 3.896 4.120 0.005 0.000 0.248 139 V C 2.403 178.494 176.094 -0.005 0.000 1.051 139 V CA 1.526 63.818 62.300 -0.015 0.000 1.048 139 V CB -0.702 31.121 31.823 0.001 0.000 0.666 139 V HN 0.411 nan 8.190 nan 0.000 0.456 140 E N 0.469 120.669 120.200 0.001 0.000 2.110 140 E HA -0.179 4.173 4.350 0.005 0.000 0.193 140 E C 2.332 178.930 176.600 -0.003 0.000 0.988 140 E CA 1.270 57.670 56.400 0.000 0.000 0.804 140 E CB -0.345 29.354 29.700 -0.001 0.000 0.745 140 E HN 0.607 nan 8.360 nan 0.000 0.458 141 A N 1.055 123.885 122.820 0.015 0.000 1.933 141 A HA -0.194 4.129 4.320 0.005 0.000 0.218 141 A C 2.154 179.794 177.584 0.095 0.000 1.175 141 A CA 1.325 53.385 52.037 0.038 0.000 0.628 141 A CB -0.445 18.606 19.000 0.086 0.000 0.814 141 A HN 0.142 nan 8.150 nan 0.000 0.444 142 M N -0.897 118.768 119.600 0.108 0.000 2.108 142 M HA -0.200 4.283 4.480 0.005 0.000 0.261 142 M C 2.026 178.407 176.300 0.135 0.000 1.066 142 M CA 1.733 57.128 55.300 0.158 0.000 1.107 142 M CB -0.490 32.089 32.600 -0.035 0.000 1.356 142 M HN 0.479 nan 8.290 nan 0.000 0.406 143 E N -0.090 120.129 120.200 0.031 0.000 2.160 143 E HA -0.224 4.129 4.350 0.005 0.000 0.195 143 E C 1.978 178.552 176.600 -0.042 0.000 0.991 143 E CA 1.009 57.414 56.400 0.009 0.000 0.810 143 E CB -0.054 29.647 29.700 0.001 0.000 0.742 143 E HN 0.259 nan 8.360 nan 0.000 0.466 144 R N -0.250 120.154 120.500 -0.161 0.000 2.159 144 R HA -0.130 4.213 4.340 0.005 0.000 0.237 144 R C 1.379 177.410 176.300 -0.450 0.000 1.131 144 R CA 1.063 56.948 56.100 -0.358 0.000 0.982 144 R CB -0.286 29.678 30.300 -0.559 0.000 0.868 144 R HN 0.178 nan 8.270 nan 0.000 0.453 145 F N -1.371 118.585 119.950 0.011 0.000 2.765 145 F HA 0.344 4.874 4.527 0.005 0.000 0.302 145 F C 1.561 177.376 175.800 0.025 0.000 1.111 145 F CA 0.022 58.033 58.000 0.019 0.000 1.359 145 F CB -0.213 38.800 39.000 0.021 0.000 1.097 145 F HN -0.042 nan 8.300 nan 0.000 0.577 146 G N -0.236 108.640 108.800 0.127 0.000 2.532 146 G HA2 0.537 4.500 3.960 0.005 0.000 0.291 146 G HA3 0.537 4.500 3.960 0.005 0.000 0.291 146 G C -0.571 174.372 174.900 0.071 0.000 1.349 146 G CA -0.047 45.114 45.100 0.101 0.000 1.038 146 G HN 0.201 nan 8.290 nan 0.000 0.518 147 S N -2.212 113.530 115.700 0.069 0.000 2.625 147 S HA 0.390 4.863 4.470 0.005 0.000 0.271 147 S C 0.908 175.544 174.600 0.061 0.000 1.161 147 S CA -0.618 57.616 58.200 0.056 0.000 0.820 147 S CB 1.903 65.135 63.200 0.054 0.000 1.137 147 S HN 0.605 nan 8.310 nan 0.000 0.470 148 R N 1.353 121.882 120.500 0.048 0.000 2.105 148 R HA -0.155 4.188 4.340 0.005 0.000 0.239 148 R C 1.287 177.618 176.300 0.051 0.000 1.135 148 R CA 2.357 58.484 56.100 0.046 0.000 0.967 148 R CB -0.890 29.424 30.300 0.024 0.000 0.861 148 R HN 0.870 nan 8.270 nan 0.000 0.442 149 N N -0.955 117.773 118.700 0.047 0.000 2.398 149 N HA 0.014 4.757 4.740 0.005 0.000 0.188 149 N C 1.102 176.650 175.510 0.062 0.000 1.122 149 N CA 1.165 54.243 53.050 0.048 0.000 0.866 149 N CB 0.373 38.883 38.487 0.038 0.000 0.970 149 N HN 0.354 nan 8.380 nan 0.000 0.462 150 G N -0.194 108.648 108.800 0.070 0.000 2.254 150 G HA2 -0.282 3.681 3.960 0.005 0.000 0.225 150 G HA3 -0.282 3.681 3.960 0.005 0.000 0.225 150 G C -0.174 174.767 174.900 0.069 0.000 1.003 150 G CA 0.029 45.170 45.100 0.069 0.000 0.622 150 G HN 0.448 nan 8.290 nan 0.000 0.507 151 K N 2.324 122.768 120.400 0.072 0.000 2.401 151 K HA 0.435 4.758 4.320 0.005 0.000 0.278 151 K C 0.859 177.513 176.600 0.090 0.000 1.018 151 K CA 0.709 57.043 56.287 0.080 0.000 0.981 151 K CB 0.606 33.148 32.500 0.070 0.000 0.933 151 K HN 0.437 nan 8.250 nan 0.000 0.477 152 T N -1.367 113.249 114.554 0.102 0.000 2.909 152 T HA 0.098 4.451 4.350 0.005 0.000 0.286 152 T C 1.149 175.922 174.700 0.123 0.000 1.002 152 T CA -0.806 61.371 62.100 0.129 0.000 1.074 152 T CB 1.515 70.463 68.868 0.133 0.000 0.984 152 T HN 0.520 nan 8.240 nan 0.000 0.495 153 S N 0.365 116.166 115.700 0.169 0.000 2.528 153 S HA 0.238 4.711 4.470 0.005 0.000 0.219 153 S C 0.337 175.013 174.600 0.126 0.000 0.985 153 S CA -0.171 58.121 58.200 0.153 0.000 0.914 153 S CB -0.277 63.032 63.200 0.181 0.000 0.776 153 S HN 0.623 nan 8.310 nan 0.000 0.526 154 K N 0.924 121.373 120.400 0.081 0.000 2.480 154 K HA 0.581 4.904 4.320 0.005 0.000 0.258 154 K C -1.268 175.291 176.600 -0.069 0.000 0.990 154 K CA -0.769 55.476 56.287 -0.070 0.000 0.857 154 K CB 1.417 33.697 32.500 -0.366 0.000 1.384 154 K HN 0.004 nan 8.250 nan 0.000 0.446 155 K N 2.185 122.540 120.400 -0.075 0.000 2.285 155 K HA 0.319 4.642 4.320 0.005 0.000 0.286 155 K C -0.767 175.804 176.600 -0.048 0.000 1.072 155 K CA -0.105 56.166 56.287 -0.027 0.000 0.913 155 K CB 0.266 32.755 32.500 -0.019 0.000 1.067 155 K HN 0.412 nan 8.250 nan 0.000 0.479 156 I N 5.483 126.068 120.570 0.024 0.000 2.312 156 I HA 0.213 4.386 4.170 0.005 0.000 0.290 156 I C 0.224 176.450 176.117 0.183 0.000 1.008 156 I CA -0.325 61.014 61.300 0.066 0.000 1.226 156 I CB 0.435 38.504 38.000 0.115 0.000 1.371 156 I HN 0.817 nan 8.210 nan 0.000 0.468 157 T N 3.977 118.611 114.554 0.135 0.000 2.924 157 T HA 0.698 5.051 4.350 0.005 0.000 0.291 157 T C -0.105 174.683 174.700 0.145 0.000 1.045 157 T CA -0.761 61.419 62.100 0.133 0.000 1.015 157 T CB 2.129 71.030 68.868 0.055 0.000 1.103 157 T HN 0.284 nan 8.240 nan 0.000 0.496 158 I N 2.525 123.135 120.570 0.067 0.000 2.269 158 I HA 0.324 4.497 4.170 0.005 0.000 0.293 158 I C 1.623 177.739 176.117 -0.002 0.000 1.106 158 I CA -0.801 60.489 61.300 -0.016 0.000 1.248 158 I CB 0.637 38.456 38.000 -0.302 0.000 1.444 158 I HN 0.970 nan 8.210 nan 0.000 0.497 159 A N 4.298 127.150 122.820 0.053 0.000 1.933 159 A HA -0.113 4.209 4.320 0.005 0.000 0.218 159 A C 0.733 178.348 177.584 0.052 0.000 1.175 159 A CA 1.496 53.564 52.037 0.052 0.000 0.628 159 A CB -0.108 18.933 19.000 0.069 0.000 0.814 159 A HN 0.684 nan 8.150 nan 0.000 0.444 160 D N -3.532 116.913 120.400 0.076 0.000 2.623 160 D HA 0.507 5.149 4.640 0.005 0.000 0.241 160 D C -1.263 175.046 176.300 0.014 0.000 1.241 160 D CA 0.232 54.279 54.000 0.079 0.000 0.788 160 D CB 1.696 42.605 40.800 0.182 0.000 1.413 160 D HN 0.573 nan 8.370 nan 0.000 0.429 161 C N 0.283 119.477 119.300 -0.175 0.000 3.307 161 C HA 1.104 5.567 4.460 0.005 0.000 0.333 161 C C 0.037 174.625 174.990 -0.671 0.000 1.291 161 C CA -0.039 58.640 59.018 -0.564 0.000 1.273 161 C CB 1.122 28.773 27.740 -0.148 0.000 1.580 161 C HN 0.885 nan 8.230 nan 0.000 0.481 162 G N 0.192 108.402 108.800 -0.983 0.000 2.341 162 G HA2 0.532 4.495 3.960 0.005 0.000 0.299 162 G HA3 0.532 4.495 3.960 0.005 0.000 0.299 162 G C -2.404 172.431 174.900 -0.107 0.000 1.274 162 G CA -0.384 44.514 45.100 -0.337 0.000 0.853 162 G HN 1.112 nan 8.290 nan 0.000 0.493 163 Q N -0.396 119.469 119.800 0.109 0.000 2.293 163 Q HA 0.629 4.972 4.340 0.005 0.000 0.261 163 Q C 0.201 176.342 176.000 0.234 0.000 0.960 163 Q CA -0.716 55.182 55.803 0.157 0.000 0.882 163 Q CB 1.638 30.424 28.738 0.079 0.000 1.275 163 Q HN 0.446 nan 8.270 nan 0.000 0.445 164 L N 1.868 123.231 121.223 0.233 0.000 2.221 164 L HA 0.349 4.692 4.340 0.005 0.000 0.202 164 L C 0.874 177.797 176.870 0.087 0.000 1.074 164 L CA 0.542 55.475 54.840 0.155 0.000 0.795 164 L CB 0.285 42.419 42.059 0.125 0.000 0.960 164 L HN 0.689 nan 8.230 nan 0.000 0.458 165 E N 0.000 120.249 120.200 0.082 0.000 2.725 165 E HA 0.000 4.353 4.350 0.005 0.000 0.291 165 E CA 0.000 56.433 56.400 0.055 0.000 0.976 165 E CB 0.000 29.726 29.700 0.043 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440