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 1cwj_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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 V N 3.780 123.714 119.914 0.034 0.000 2.971 2 V HA 0.630 4.753 4.120 0.004 0.000 0.309 2 V C -0.862 175.262 176.094 0.050 0.000 1.130 2 V CA -0.654 61.670 62.300 0.040 0.000 0.964 2 V CB 2.729 34.572 31.823 0.033 0.000 1.029 2 V HN 1.071 nan 8.190 nan 0.000 0.427 3 N N 6.274 125.012 118.700 0.064 0.000 2.492 3 N HA 0.323 5.065 4.740 0.004 0.000 0.260 3 N C -2.573 172.970 175.510 0.056 0.000 1.215 3 N CA -0.869 52.225 53.050 0.073 0.000 0.923 3 N CB 0.784 39.335 38.487 0.107 0.000 1.092 3 N HN 0.545 nan 8.380 nan 0.000 0.448 4 P HA 0.057 nan 4.420 nan 0.000 0.271 4 P C -0.921 176.414 177.300 0.059 0.000 1.218 4 P CA -0.036 63.098 63.100 0.057 0.000 0.780 4 P CB 0.785 32.522 31.700 0.062 0.000 0.901 5 T N 1.592 116.190 114.554 0.074 0.000 2.797 5 T HA 0.481 4.833 4.350 0.004 0.000 0.279 5 T C 0.122 174.910 174.700 0.147 0.000 0.991 5 T CA -0.448 61.706 62.100 0.089 0.000 0.979 5 T CB 1.055 69.963 68.868 0.067 0.000 0.943 5 T HN 0.346 nan 8.240 nan 0.000 0.444 6 V N 0.872 120.906 119.914 0.201 0.000 3.046 6 V HA 0.995 5.117 4.120 0.004 0.000 0.316 6 V C -1.016 175.260 176.094 0.304 0.000 1.104 6 V CA -1.436 61.008 62.300 0.240 0.000 1.006 6 V CB 1.639 33.596 31.823 0.222 0.000 1.058 6 V HN 0.824 nan 8.190 nan 0.000 0.440 7 F N -0.176 119.894 119.950 0.200 0.000 2.613 7 F HA 0.953 5.483 4.527 0.004 0.000 0.314 7 F C -1.818 174.240 175.800 0.430 0.000 1.075 7 F CA -1.470 56.619 58.000 0.147 0.000 0.945 7 F CB 1.824 40.872 39.000 0.081 0.000 1.310 7 F HN 0.429 nan 8.300 nan 0.000 0.467 8 F N 0.931 121.034 119.950 0.255 0.000 2.540 8 F HA 0.436 4.966 4.527 0.004 0.000 0.317 8 F C -0.752 175.242 175.800 0.323 0.000 1.104 8 F CA -1.543 56.579 58.000 0.204 0.000 0.913 8 F CB 1.819 41.024 39.000 0.342 0.000 1.170 8 F HN 0.434 nan 8.300 nan 0.000 0.450 9 D N 3.313 123.996 120.400 0.470 0.000 2.280 9 D HA 0.384 5.027 4.640 0.004 0.000 0.236 9 D C -0.138 176.314 176.300 0.254 0.000 1.082 9 D CA -0.087 54.117 54.000 0.339 0.000 0.834 9 D CB 1.669 42.648 40.800 0.298 0.000 1.100 9 D HN 0.073 nan 8.370 nan 0.000 0.486 10 I N 1.626 122.327 120.570 0.218 0.000 2.392 10 I HA 0.561 4.733 4.170 0.004 0.000 0.295 10 I C 0.441 176.628 176.117 0.116 0.000 0.985 10 I CA -0.909 60.504 61.300 0.188 0.000 1.221 10 I CB 0.984 39.088 38.000 0.173 0.000 1.366 10 I HN 0.272 nan 8.210 nan 0.000 0.467 11 A N 6.050 128.923 122.820 0.088 0.000 2.413 11 A HA 0.819 5.142 4.320 0.004 0.000 0.307 11 A C -1.071 176.507 177.584 -0.009 0.000 1.087 11 A CA -0.528 51.532 52.037 0.039 0.000 0.750 11 A CB 1.811 20.832 19.000 0.035 0.000 1.296 11 A HN 0.385 nan 8.150 nan 0.000 0.423 12 V N 2.122 121.996 119.914 -0.067 0.000 2.407 12 V HA 0.339 4.461 4.120 0.004 0.000 0.291 12 V C -0.586 175.422 176.094 -0.143 0.000 1.018 12 V CA -0.336 61.850 62.300 -0.190 0.000 0.842 12 V CB 1.104 32.722 31.823 -0.342 0.000 0.996 12 V HN 0.993 nan 8.190 nan 0.000 0.426 13 D N 4.606 124.932 120.400 -0.124 0.000 2.702 13 D HA -0.210 4.433 4.640 0.004 0.000 0.233 13 D C 1.399 177.674 176.300 -0.041 0.000 1.164 13 D CA 1.947 55.903 54.000 -0.073 0.000 0.638 13 D CB -0.947 39.806 40.800 -0.077 0.000 1.041 13 D HN 1.363 nan 8.370 nan 0.000 0.422 14 G N -1.051 107.732 108.800 -0.028 0.000 2.225 14 G HA2 -0.323 3.640 3.960 0.004 0.000 0.254 14 G HA3 -0.323 3.640 3.960 0.004 0.000 0.254 14 G C 0.023 174.921 174.900 -0.004 0.000 0.988 14 G CA 0.277 45.371 45.100 -0.010 0.000 0.625 14 G HN 0.400 nan 8.290 nan 0.000 0.527 15 E N 1.755 121.948 120.200 -0.012 0.000 2.229 15 E HA 0.398 4.751 4.350 0.004 0.000 0.283 15 E C -2.445 174.162 176.600 0.011 0.000 1.030 15 E CA -1.983 54.417 56.400 0.001 0.000 0.836 15 E CB 1.183 30.883 29.700 -0.001 0.000 1.068 15 E HN 0.193 nan 8.360 nan 0.000 0.401 16 P HA -0.031 nan 4.420 nan 0.000 0.265 16 P C 0.241 177.566 177.300 0.042 0.000 1.193 16 P CA -0.052 63.071 63.100 0.039 0.000 0.765 16 P CB 0.615 32.340 31.700 0.041 0.000 0.823 17 L N 3.228 124.484 121.223 0.054 0.000 2.356 17 L HA 0.585 4.927 4.340 0.004 0.000 0.193 17 L C 0.906 177.810 176.870 0.058 0.000 1.087 17 L CA 1.813 56.689 54.840 0.060 0.000 0.817 17 L CB -0.542 41.559 42.059 0.071 0.000 1.035 17 L HN 0.623 nan 8.230 nan 0.000 0.482 18 G N -0.913 107.928 108.800 0.069 0.000 2.317 18 G HA2 0.257 4.220 3.960 0.004 0.000 0.293 18 G HA3 0.257 4.220 3.960 0.004 0.000 0.293 18 G C -1.616 173.335 174.900 0.086 0.000 1.287 18 G CA -0.691 44.444 45.100 0.058 0.000 0.850 18 G HN 0.198 nan 8.290 nan 0.000 0.515 19 R N -0.422 120.115 120.500 0.062 0.000 2.393 19 R HA 0.695 5.038 4.340 0.004 0.000 0.310 19 R C -1.060 175.251 176.300 0.017 0.000 0.968 19 R CA -0.488 55.666 56.100 0.090 0.000 0.867 19 R CB 1.716 32.040 30.300 0.040 0.000 1.124 19 R HN 0.400 nan 8.270 nan 0.000 0.450 20 V N 3.875 123.789 119.914 -0.001 0.000 2.448 20 V HA 0.391 4.514 4.120 0.004 0.000 0.295 20 V C -0.285 175.528 176.094 -0.468 0.000 1.025 20 V CA -0.696 61.447 62.300 -0.262 0.000 0.859 20 V CB 1.521 33.141 31.823 -0.339 0.000 0.988 20 V HN 0.983 nan 8.190 nan 0.000 0.431 21 S N 3.888 119.285 115.700 -0.505 0.000 2.621 21 S HA 0.905 5.377 4.470 0.004 0.000 0.302 21 S C -1.084 173.104 174.600 -0.686 0.000 1.093 21 S CA -0.626 57.310 58.200 -0.439 0.000 1.017 21 S CB 1.743 64.866 63.200 -0.128 0.000 1.077 21 S HN 0.341 nan 8.310 nan 0.000 0.517 22 F N -0.014 119.867 119.950 -0.115 0.000 2.565 22 F HA 0.535 5.065 4.527 0.005 0.000 0.313 22 F C 0.122 175.810 175.800 -0.186 0.000 1.091 22 F CA -0.806 57.068 58.000 -0.210 0.000 0.915 22 F CB 1.877 40.679 39.000 -0.330 0.000 1.208 22 F HN 0.763 nan 8.300 nan 0.000 0.453 23 E N 3.379 123.540 120.200 -0.066 0.000 2.216 23 E HA 0.581 4.933 4.350 0.004 0.000 0.279 23 E C -1.611 174.754 176.600 -0.390 0.000 0.997 23 E CA -0.502 55.813 56.400 -0.141 0.000 0.817 23 E CB 1.079 30.719 29.700 -0.099 0.000 1.096 23 E HN 0.645 nan 8.360 nan 0.000 0.393 24 L N 4.472 125.534 121.223 -0.269 0.000 2.307 24 L HA 0.360 4.702 4.340 0.004 0.000 0.284 24 L C -0.600 176.153 176.870 -0.195 0.000 1.023 24 L CA -0.988 53.665 54.840 -0.313 0.000 0.810 24 L CB 0.936 42.978 42.059 -0.029 0.000 1.231 24 L HN 0.631 nan 8.230 nan 0.000 0.423 25 F N 2.078 122.047 119.950 0.033 0.000 2.640 25 F HA 0.225 4.755 4.527 0.005 0.000 0.354 25 F C 1.392 177.221 175.800 0.048 0.000 1.213 25 F CA -0.595 57.420 58.000 0.026 0.000 1.314 25 F CB -0.286 38.715 39.000 0.000 0.000 1.679 25 F HN 0.582 nan 8.300 nan 0.000 0.622 26 A N 0.711 123.638 122.820 0.179 0.000 2.067 26 A HA -0.178 4.144 4.320 0.004 0.000 0.219 26 A C 2.196 179.844 177.584 0.107 0.000 1.158 26 A CA 1.604 53.716 52.037 0.124 0.000 0.661 26 A CB -0.467 18.585 19.000 0.088 0.000 0.801 26 A HN 0.567 nan 8.150 nan 0.000 0.452 27 D N -0.355 120.115 120.400 0.117 0.000 2.269 27 D HA -0.129 4.514 4.640 0.004 0.000 0.208 27 D C 1.522 177.860 176.300 0.064 0.000 0.963 27 D CA 1.244 55.290 54.000 0.076 0.000 0.864 27 D CB -0.174 40.665 40.800 0.066 0.000 0.936 27 D HN 0.491 nan 8.370 nan 0.000 0.505 28 K N -0.189 120.266 120.400 0.092 0.000 2.329 28 K HA 0.123 4.445 4.320 0.004 0.000 0.198 28 K C 0.469 177.113 176.600 0.072 0.000 1.085 28 K CA 0.443 56.765 56.287 0.060 0.000 0.961 28 K CB 1.721 34.240 32.500 0.033 0.000 0.971 28 K HN 0.083 nan 8.250 nan 0.000 0.502 29 V N 0.144 120.128 119.914 0.117 0.000 2.384 29 V HA 0.229 4.352 4.120 0.004 0.000 0.257 29 V C -2.239 173.914 176.094 0.098 0.000 0.969 29 V CA -1.552 60.809 62.300 0.103 0.000 0.910 29 V CB 0.828 32.738 31.823 0.145 0.000 1.150 29 V HN -0.081 nan 8.190 nan 0.000 0.481 30 P HA -0.209 nan 4.420 nan 0.000 0.215 30 P C 1.485 178.814 177.300 0.048 0.000 1.157 30 P CA 1.631 64.764 63.100 0.055 0.000 0.868 30 P CB 0.638 32.359 31.700 0.034 0.000 0.788 31 K N -0.629 119.784 120.400 0.021 0.000 2.057 31 K HA -0.067 4.256 4.320 0.004 0.000 0.206 31 K C 2.067 178.689 176.600 0.037 0.000 1.050 31 K CA 1.792 58.070 56.287 -0.014 0.000 0.935 31 K CB -0.383 32.026 32.500 -0.151 0.000 0.715 31 K HN 0.038 nan 8.250 nan 0.000 0.439 32 T N 0.478 115.089 114.554 0.094 0.000 2.812 32 T HA -0.050 4.303 4.350 0.004 0.000 0.264 32 T C 1.858 176.515 174.700 -0.072 0.000 1.042 32 T CA 1.095 63.251 62.100 0.093 0.000 1.140 32 T CB -0.223 68.700 68.868 0.093 0.000 0.870 32 T HN 0.347 nan 8.240 nan 0.000 0.445 33 A N 1.647 124.487 122.820 0.034 0.000 1.902 33 A HA -0.131 4.191 4.320 0.004 0.000 0.217 33 A C 2.233 179.864 177.584 0.078 0.000 1.181 33 A CA 1.947 54.039 52.037 0.092 0.000 0.623 33 A CB -0.614 18.460 19.000 0.123 0.000 0.818 33 A HN 0.438 nan 8.150 nan 0.000 0.443 34 E N 0.703 120.933 120.200 0.050 0.000 2.085 34 E HA -0.225 4.128 4.350 0.004 0.000 0.194 34 E C 1.815 178.379 176.600 -0.060 0.000 0.994 34 E CA 1.793 58.202 56.400 0.014 0.000 0.801 34 E CB -0.483 29.241 29.700 0.039 0.000 0.743 34 E HN 0.644 nan 8.360 nan 0.000 0.453 35 N N -0.869 117.780 118.700 -0.086 0.000 2.043 35 N HA -0.198 4.544 4.740 0.004 0.000 0.193 35 N C 1.687 177.157 175.510 -0.066 0.000 1.037 35 N CA 1.716 54.651 53.050 -0.192 0.000 0.851 35 N CB -0.596 37.802 38.487 -0.149 0.000 1.027 35 N HN 0.251 nan 8.380 nan 0.000 0.422 36 F N 1.247 121.122 119.950 -0.124 0.000 2.134 36 F HA -0.017 4.513 4.527 0.005 0.000 0.299 36 F C 2.613 178.417 175.800 0.008 0.000 1.097 36 F CA 1.256 59.255 58.000 -0.002 0.000 1.264 36 F CB -0.277 38.712 39.000 -0.018 0.000 1.001 36 F HN 0.030 nan 8.300 nan 0.000 0.479 37 R N 0.247 120.826 120.500 0.133 0.000 2.070 37 R HA -0.172 4.170 4.340 0.004 0.000 0.233 37 R C 2.327 178.562 176.300 -0.109 0.000 1.137 37 R CA 1.462 57.586 56.100 0.040 0.000 0.945 37 R CB -0.715 29.615 30.300 0.051 0.000 0.845 37 R HN 0.348 nan 8.270 nan 0.000 0.430 38 A N 0.885 123.603 122.820 -0.170 0.000 1.969 38 A HA -0.087 4.236 4.320 0.004 0.000 0.218 38 A C 2.184 179.538 177.584 -0.385 0.000 1.169 38 A CA 1.003 52.881 52.037 -0.264 0.000 0.635 38 A CB -0.381 18.443 19.000 -0.294 0.000 0.810 38 A HN 0.342 nan 8.150 nan 0.000 0.445 39 L N -0.540 120.405 121.223 -0.464 0.000 2.217 39 L HA -0.091 4.252 4.340 0.004 0.000 0.211 39 L C 2.581 179.056 176.870 -0.659 0.000 1.107 39 L CA 1.116 55.514 54.840 -0.736 0.000 0.783 39 L CB -0.233 41.173 42.059 -1.089 0.000 0.919 39 L HN 0.296 nan 8.230 nan 0.000 0.442 40 S N -0.852 114.620 115.700 -0.380 0.000 2.414 40 S HA -0.117 4.356 4.470 0.004 0.000 0.227 40 S C 2.042 176.521 174.600 -0.202 0.000 1.022 40 S CA 1.577 59.676 58.200 -0.169 0.000 0.958 40 S CB -0.176 62.986 63.200 -0.063 0.000 0.797 40 S HN 0.608 nan 8.310 nan 0.000 0.493 41 T N -1.295 113.133 114.554 -0.210 0.000 3.067 41 T HA 0.303 4.656 4.350 0.004 0.000 0.261 41 T C 1.593 176.160 174.700 -0.221 0.000 1.110 41 T CA 0.868 62.861 62.100 -0.177 0.000 1.113 41 T CB -0.303 68.481 68.868 -0.140 0.000 0.917 41 T HN 0.531 nan 8.240 nan 0.000 0.499 42 G N 2.484 111.093 108.800 -0.319 0.000 2.160 42 G HA2 -0.337 3.626 3.960 0.004 0.000 0.251 42 G HA3 -0.337 3.626 3.960 0.004 0.000 0.251 42 G C 0.613 175.293 174.900 -0.366 0.000 1.008 42 G CA 0.571 45.447 45.100 -0.374 0.000 0.724 42 G HN 0.805 nan 8.290 nan 0.000 0.514 43 E N -0.394 119.603 120.200 -0.338 0.000 2.338 43 E HA -0.040 4.312 4.350 0.004 0.000 0.197 43 E C 1.643 178.031 176.600 -0.354 0.000 1.007 43 E CA 0.842 57.071 56.400 -0.285 0.000 0.849 43 E CB -0.079 29.488 29.700 -0.222 0.000 0.774 43 E HN 0.307 nan 8.360 nan 0.000 0.506 44 K N 0.163 120.223 120.400 -0.567 0.000 2.404 44 K HA 0.115 4.438 4.320 0.004 0.000 0.194 44 K C 1.080 177.269 176.600 -0.684 0.000 1.023 44 K CA 0.658 56.543 56.287 -0.669 0.000 1.094 44 K CB 0.840 32.730 32.500 -1.017 0.000 0.841 44 K HN 0.383 nan 8.250 nan 0.000 0.523 45 G N 1.502 109.979 108.800 -0.537 0.000 2.159 45 G HA2 -0.230 3.733 3.960 0.004 0.000 0.227 45 G HA3 -0.230 3.733 3.960 0.004 0.000 0.227 45 G C -0.088 174.706 174.900 -0.177 0.000 0.986 45 G CA 0.148 45.087 45.100 -0.268 0.000 0.651 45 G HN 0.307 nan 8.290 nan 0.000 0.523 46 F N -2.513 117.279 119.950 -0.263 0.000 2.693 46 F HA 0.833 5.362 4.527 0.004 0.000 0.309 46 F C 0.355 175.727 175.800 -0.713 0.000 1.129 46 F CA -0.693 57.066 58.000 -0.403 0.000 0.948 46 F CB 0.861 39.690 39.000 -0.284 0.000 1.315 46 F HN 1.124 nan 8.300 nan 0.000 0.447 47 G N 0.016 108.295 108.800 -0.868 0.000 2.335 47 G HA2 0.234 4.197 3.960 0.004 0.000 0.291 47 G HA3 0.234 4.197 3.960 0.004 0.000 0.291 47 G C -1.374 173.040 174.900 -0.810 0.000 1.261 47 G CA -0.574 43.873 45.100 -1.088 0.000 0.871 47 G HN 0.600 nan 8.290 nan 0.000 0.491 48 Y N 0.603 120.656 120.300 -0.412 0.000 2.457 48 Y HA 0.237 4.789 4.550 0.004 0.000 0.292 48 Y C 1.924 177.678 175.900 -0.243 0.000 1.125 48 Y CA 0.600 58.546 58.100 -0.258 0.000 1.254 48 Y CB -0.013 38.217 38.460 -0.383 0.000 1.012 48 Y HN 0.345 nan 8.280 nan 0.000 0.555 49 K N 0.412 120.751 120.400 -0.102 0.000 2.472 49 K HA 0.181 4.504 4.320 0.004 0.000 0.280 49 K C 1.191 177.776 176.600 -0.025 0.000 1.028 49 K CA 1.072 57.306 56.287 -0.087 0.000 1.045 49 K CB -0.169 32.273 32.500 -0.096 0.000 0.902 49 K HN 0.519 nan 8.250 nan 0.000 0.478 50 G N 2.268 111.061 108.800 -0.011 0.000 2.199 50 G HA2 -0.315 3.647 3.960 0.004 0.000 0.254 50 G HA3 -0.315 3.647 3.960 0.004 0.000 0.254 50 G C 0.058 174.992 174.900 0.056 0.000 0.982 50 G CA 0.469 45.579 45.100 0.016 0.000 0.632 50 G HN 0.844 nan 8.290 nan 0.000 0.529 51 S N -0.511 115.244 115.700 0.091 0.000 2.681 51 S HA 0.747 5.219 4.470 0.004 0.000 0.270 51 S C 0.757 175.401 174.600 0.074 0.000 1.209 51 S CA 0.060 58.364 58.200 0.174 0.000 0.988 51 S CB 1.915 65.259 63.200 0.240 0.000 1.006 51 S HN 1.795 nan 8.310 nan 0.000 0.558 52 C N -0.768 118.588 119.300 0.094 0.000 2.771 52 C HA 0.832 5.295 4.460 0.004 0.000 0.333 52 C C -0.691 174.281 174.990 -0.029 0.000 1.267 52 C CA -1.323 57.740 59.018 0.076 0.000 1.721 52 C CB -0.292 27.527 27.740 0.132 0.000 2.222 52 C HN 0.735 nan 8.230 nan 0.000 0.485 53 F N 2.228 122.233 119.950 0.091 0.000 2.375 53 F HA 0.332 4.861 4.527 0.004 0.000 0.362 53 F C 1.948 177.767 175.800 0.033 0.000 1.129 53 F CA -0.050 57.971 58.000 0.035 0.000 1.154 53 F CB 0.452 39.478 39.000 0.044 0.000 1.205 53 F HN 0.787 nan 8.300 nan 0.000 0.513 54 H N 2.220 121.342 119.070 0.086 0.000 2.563 54 H HA 0.222 4.781 4.556 0.004 0.000 0.264 54 H C 0.326 175.706 175.328 0.086 0.000 0.957 54 H CA 0.036 56.129 56.048 0.074 0.000 1.173 54 H CB 0.396 30.172 29.762 0.023 0.000 1.420 54 H HN 0.481 nan 8.280 nan 0.000 0.551 55 R N 0.805 121.120 120.500 -0.309 0.000 2.510 55 R HA 0.507 4.849 4.340 0.004 0.000 0.294 55 R C -1.867 174.389 176.300 -0.075 0.000 1.056 55 R CA -0.428 55.571 56.100 -0.169 0.000 0.918 55 R CB 1.313 31.445 30.300 -0.279 0.000 1.187 55 R HN 0.099 nan 8.270 nan 0.000 0.437 56 I N 6.268 126.845 120.570 0.012 0.000 2.478 56 I HA 0.394 4.567 4.170 0.004 0.000 0.287 56 I C -0.537 175.613 176.117 0.054 0.000 1.042 56 I CA -0.727 60.592 61.300 0.030 0.000 1.067 56 I CB 2.217 40.254 38.000 0.061 0.000 1.233 56 I HN 0.511 nan 8.210 nan 0.000 0.431 57 I N 7.976 128.588 120.570 0.069 0.000 2.382 57 I HA 0.336 4.509 4.170 0.004 0.000 0.285 57 I C -2.382 173.822 176.117 0.144 0.000 1.007 57 I CA -1.996 59.388 61.300 0.139 0.000 1.142 57 I CB 1.769 39.936 38.000 0.278 0.000 1.289 57 I HN 0.173 nan 8.210 nan 0.000 0.453 58 P HA 0.040 nan 4.420 nan 0.000 0.264 58 P C 0.893 178.268 177.300 0.124 0.000 1.183 58 P CA 0.707 63.856 63.100 0.082 0.000 0.763 58 P CB 0.611 32.337 31.700 0.044 0.000 0.807 59 G N 1.307 110.181 108.800 0.124 0.000 2.189 59 G HA2 -0.331 3.632 3.960 0.004 0.000 0.267 59 G HA3 -0.331 3.632 3.960 0.004 0.000 0.267 59 G C 0.299 175.366 174.900 0.278 0.000 0.975 59 G CA 0.345 45.539 45.100 0.156 0.000 0.644 59 G HN 0.525 nan 8.290 nan 0.000 0.537 60 F N 0.260 120.262 119.950 0.087 0.000 2.102 60 F HA 0.716 5.245 4.527 0.004 0.000 0.245 60 F C 0.464 176.327 175.800 0.105 0.000 1.049 60 F CA 1.487 59.555 58.000 0.115 0.000 1.227 60 F CB 0.202 39.268 39.000 0.110 0.000 1.527 60 F HN 0.559 nan 8.300 nan 0.000 0.624 61 M N -0.303 119.145 119.600 -0.253 0.000 2.956 61 M HA 0.473 4.956 4.480 0.004 0.000 0.272 61 M C -2.019 174.195 176.300 -0.144 0.000 1.132 61 M CA -1.182 53.953 55.300 -0.275 0.000 0.805 61 M CB 1.554 33.833 32.600 -0.535 0.000 1.639 61 M HN -0.065 nan 8.290 nan 0.000 0.520 62 C N 1.394 120.689 119.300 -0.008 0.000 2.298 62 C HA 0.803 5.266 4.460 0.004 0.000 0.323 62 C C -0.589 174.526 174.990 0.208 0.000 1.284 62 C CA -0.321 58.739 59.018 0.069 0.000 1.577 62 C CB 1.041 28.767 27.740 -0.024 0.000 2.249 62 C HN 0.844 nan 8.230 nan 0.000 0.497 63 Q N 1.815 121.678 119.800 0.107 0.000 2.312 63 Q HA 0.690 5.033 4.340 0.004 0.000 0.263 63 Q C -0.103 175.716 176.000 -0.301 0.000 0.995 63 Q CA -0.076 55.669 55.803 -0.098 0.000 0.853 63 Q CB 1.888 30.472 28.738 -0.256 0.000 1.300 63 Q HN 0.996 nan 8.270 nan 0.000 0.448 64 G N 0.015 108.372 108.800 -0.738 0.000 2.815 64 G HA2 0.581 4.543 3.960 0.004 0.000 0.305 64 G HA3 0.581 4.543 3.960 0.004 0.000 0.305 64 G C 0.056 174.490 174.900 -0.777 0.000 1.277 64 G CA -0.141 44.464 45.100 -0.826 0.000 0.795 64 G HN 1.082 nan 8.290 nan 0.000 0.528 65 G N -0.750 107.831 108.800 -0.366 0.000 2.179 65 G HA2 -0.172 3.791 3.960 0.004 0.000 0.220 65 G HA3 -0.172 3.791 3.960 0.004 0.000 0.220 65 G C 0.046 175.077 174.900 0.218 0.000 0.990 65 G CA 0.640 45.864 45.100 0.206 0.000 0.646 65 G HN 0.943 nan 8.290 nan 0.000 0.517 66 D N 0.978 121.368 120.400 -0.016 0.000 2.483 66 D HA 0.431 5.074 4.640 0.004 0.000 0.220 66 D C 1.432 177.563 176.300 -0.282 0.000 1.173 66 D CA -0.933 52.928 54.000 -0.231 0.000 0.964 66 D CB -0.735 39.859 40.800 -0.344 0.000 1.046 66 D HN 0.357 nan 8.370 nan 0.000 0.517 67 F N 0.962 120.810 119.950 -0.171 0.000 2.797 67 F HA 0.157 4.687 4.527 0.004 0.000 0.302 67 F C 1.669 177.214 175.800 -0.426 0.000 1.130 67 F CA 0.248 58.112 58.000 -0.228 0.000 1.387 67 F CB -0.475 38.522 39.000 -0.005 0.000 1.107 67 F HN 0.160 nan 8.300 nan 0.000 0.577 68 T N -2.231 111.946 114.554 -0.629 0.000 3.053 68 T HA 0.181 4.533 4.350 0.004 0.000 0.236 68 T C 1.867 176.352 174.700 -0.358 0.000 0.996 68 T CA 0.001 61.867 62.100 -0.389 0.000 1.185 68 T CB -0.179 68.451 68.868 -0.396 0.000 0.892 68 T HN 0.133 nan 8.240 nan 0.000 0.432 69 R N 0.400 120.677 120.500 -0.372 0.000 2.254 69 R HA 0.195 4.537 4.340 0.004 0.000 0.195 69 R C 0.567 176.772 176.300 -0.160 0.000 0.957 69 R CA 0.694 56.672 56.100 -0.204 0.000 1.024 69 R CB -0.622 29.573 30.300 -0.174 0.000 0.952 69 R HN 0.720 nan 8.270 nan 0.000 0.484 70 H N -0.256 118.753 119.070 -0.102 0.000 3.612 70 H HA -0.167 4.392 4.556 0.005 0.000 0.212 70 H C 0.518 175.777 175.328 -0.115 0.000 1.041 70 H CA 1.370 57.371 56.048 -0.078 0.000 1.205 70 H CB -1.341 28.405 29.762 -0.026 0.000 1.159 70 H HN 0.423 nan 8.280 nan 0.000 0.323 71 N N -0.568 118.049 118.700 -0.138 0.000 2.200 71 N HA 0.272 5.015 4.740 0.004 0.000 0.224 71 N C 1.437 176.751 175.510 -0.328 0.000 1.179 71 N CA 0.676 53.640 53.050 -0.142 0.000 0.877 71 N CB 1.012 39.464 38.487 -0.059 0.000 1.072 71 N HN 0.501 nan 8.380 nan 0.000 0.519 72 G N -0.114 108.287 108.800 -0.666 0.000 2.213 72 G HA2 -0.345 3.618 3.960 0.004 0.000 0.236 72 G HA3 -0.345 3.618 3.960 0.004 0.000 0.236 72 G C 0.973 175.694 174.900 -0.298 0.000 0.991 72 G CA 0.689 45.326 45.100 -0.771 0.000 0.629 72 G HN 0.653 nan 8.290 nan 0.000 0.517 73 T N -1.472 112.949 114.554 -0.221 0.000 3.065 73 T HA 0.553 4.905 4.350 0.004 0.000 0.252 73 T C 1.451 176.055 174.700 -0.160 0.000 1.099 73 T CA 1.343 63.358 62.100 -0.141 0.000 1.063 73 T CB 0.779 69.586 68.868 -0.102 0.000 0.948 73 T HN 1.388 nan 8.240 nan 0.000 0.506 74 G N -0.247 108.417 108.800 -0.227 0.000 3.122 74 G HA2 0.665 4.627 3.960 0.004 0.000 0.180 74 G HA3 0.665 4.627 3.960 0.004 0.000 0.180 74 G C 0.171 174.874 174.900 -0.329 0.000 1.279 74 G CA -0.476 44.467 45.100 -0.262 0.000 0.987 74 G HN 1.107 nan 8.290 nan 0.000 0.589 75 G N -1.288 107.204 108.800 -0.514 0.000 2.612 75 G HA2 0.470 4.433 3.960 0.004 0.000 0.686 75 G HA3 0.470 4.433 3.960 0.004 0.000 0.686 75 G C -0.695 173.901 174.900 -0.507 0.000 1.274 75 G CA 0.086 44.713 45.100 -0.789 0.000 0.849 75 G HN 1.427 nan 8.290 nan 0.000 0.595 76 K N -1.698 118.463 120.400 -0.399 0.000 2.579 76 K HA 0.806 5.129 4.320 0.004 0.000 0.284 76 K C 0.206 176.879 176.600 0.122 0.000 0.990 76 K CA -0.342 55.883 56.287 -0.102 0.000 0.880 76 K CB 1.282 33.674 32.500 -0.181 0.000 1.488 76 K HN 1.605 nan 8.250 nan 0.000 0.425 77 S N 0.060 115.867 115.700 0.179 0.000 2.686 77 S HA 0.275 4.747 4.470 0.004 0.000 0.270 77 S C 1.296 175.960 174.600 0.107 0.000 1.194 77 S CA -0.583 57.745 58.200 0.213 0.000 0.990 77 S CB 0.086 63.523 63.200 0.394 0.000 1.029 77 S HN 0.817 nan 8.310 nan 0.000 0.560 78 I N -2.342 118.135 120.570 -0.155 0.000 3.564 78 I HA 0.234 4.407 4.170 0.004 0.000 0.294 78 I C 0.281 176.189 176.117 -0.349 0.000 1.289 78 I CA 0.315 61.474 61.300 -0.235 0.000 1.325 78 I CB -0.451 37.237 38.000 -0.519 0.000 1.039 78 I HN 0.532 nan 8.210 nan 0.000 0.474 79 Y N 2.036 122.326 120.300 -0.016 0.000 2.467 79 Y HA 0.622 5.175 4.550 0.006 0.000 0.250 79 Y C 1.289 177.204 175.900 0.025 0.000 1.155 79 Y CA -0.096 57.981 58.100 -0.038 0.000 1.249 79 Y CB 0.387 38.766 38.460 -0.135 0.000 1.146 79 Y HN 0.368 nan 8.280 nan 0.000 0.524 80 G N -0.403 108.490 108.800 0.155 0.000 2.293 80 G HA2 -0.154 3.808 3.960 0.004 0.000 0.282 80 G HA3 -0.154 3.808 3.960 0.004 0.000 0.282 80 G C 0.234 175.192 174.900 0.097 0.000 1.299 80 G CA -0.221 44.945 45.100 0.109 0.000 1.018 80 G HN -0.096 nan 8.290 nan 0.000 0.478 81 E N 0.375 120.615 120.200 0.067 0.000 2.072 81 E HA 0.068 4.421 4.350 0.004 0.000 0.190 81 E C 0.731 177.396 176.600 0.109 0.000 0.982 81 E CA 1.238 57.663 56.400 0.041 0.000 0.803 81 E CB -0.039 29.663 29.700 0.003 0.000 0.755 81 E HN 0.438 nan 8.360 nan 0.000 0.453 82 K N -0.760 119.733 120.400 0.154 0.000 2.477 82 K HA 0.375 4.698 4.320 0.004 0.000 0.255 82 K C -0.827 175.943 176.600 0.284 0.000 0.952 82 K CA -0.751 55.638 56.287 0.170 0.000 0.826 82 K CB 1.979 34.514 32.500 0.057 0.000 1.331 82 K HN -0.121 nan 8.250 nan 0.000 0.437 83 F N -1.235 118.755 119.950 0.066 0.000 2.664 83 F HA 0.445 4.974 4.527 0.004 0.000 0.317 83 F C -0.219 175.579 175.800 -0.002 0.000 1.108 83 F CA -1.313 56.700 58.000 0.023 0.000 0.957 83 F CB 0.548 39.556 39.000 0.013 0.000 1.365 83 F HN 0.415 nan 8.300 nan 0.000 0.475 84 E N 0.427 120.637 120.200 0.017 0.000 2.425 84 E HA 0.039 4.391 4.350 0.004 0.000 0.258 84 E C -1.112 175.384 176.600 -0.173 0.000 1.151 84 E CA -0.187 56.172 56.400 -0.068 0.000 0.958 84 E CB 0.361 30.060 29.700 -0.001 0.000 0.968 84 E HN 0.592 nan 8.360 nan 0.000 0.451 85 D N 1.897 122.198 120.400 -0.165 0.000 2.338 85 D HA 0.003 4.646 4.640 0.004 0.000 0.255 85 D C 0.740 176.877 176.300 -0.272 0.000 1.237 85 D CA 0.094 53.931 54.000 -0.271 0.000 0.883 85 D CB 1.151 41.779 40.800 -0.286 0.000 1.087 85 D HN 0.612 nan 8.370 nan 0.000 0.485 86 E N 2.681 122.750 120.200 -0.219 0.000 2.028 86 E HA -0.193 4.160 4.350 0.004 0.000 0.191 86 E C 0.034 176.511 176.600 -0.206 0.000 0.988 86 E CA 0.993 57.315 56.400 -0.130 0.000 0.799 86 E CB 0.332 30.017 29.700 -0.025 0.000 0.755 86 E HN 0.631 nan 8.360 nan 0.000 0.447 87 N N -2.860 115.631 118.700 -0.347 0.000 3.185 87 N HA 0.114 4.857 4.740 0.004 0.000 0.238 87 N C -1.489 173.730 175.510 -0.485 0.000 1.451 87 N CA -0.667 52.194 53.050 -0.315 0.000 0.888 87 N CB 0.065 38.496 38.487 -0.093 0.000 1.413 87 N HN -0.060 nan 8.380 nan 0.000 0.511 88 F N 0.085 120.064 119.950 0.049 0.000 2.818 88 F HA 0.532 5.061 4.527 0.003 0.000 0.369 88 F C 1.023 176.845 175.800 0.038 0.000 1.327 88 F CA -0.710 57.324 58.000 0.057 0.000 1.211 88 F CB -0.160 38.880 39.000 0.066 0.000 1.036 88 F HN 0.445 nan 8.300 nan 0.000 0.510 89 I N -0.193 120.455 120.570 0.131 0.000 2.179 89 I HA -0.208 3.965 4.170 0.004 0.000 0.242 89 I C 0.949 177.097 176.117 0.052 0.000 1.088 89 I CA 1.272 62.616 61.300 0.073 0.000 1.357 89 I CB -0.075 37.940 38.000 0.024 0.000 1.051 89 I HN 0.032 nan 8.210 nan 0.000 0.409 90 L N 1.050 122.297 121.223 0.041 0.000 2.379 90 L HA 0.328 4.670 4.340 0.004 0.000 0.269 90 L C -0.046 176.825 176.870 0.002 0.000 1.084 90 L CA -0.601 54.232 54.840 -0.013 0.000 0.802 90 L CB 0.720 42.749 42.059 -0.049 0.000 1.175 90 L HN -0.019 nan 8.230 nan 0.000 0.448 91 K N -0.041 120.342 120.400 -0.029 0.000 2.306 91 K HA 0.403 4.726 4.320 0.004 0.000 0.236 91 K C -0.858 175.693 176.600 -0.083 0.000 1.013 91 K CA -0.933 55.353 56.287 -0.001 0.000 0.857 91 K CB 1.135 33.666 32.500 0.052 0.000 1.214 91 K HN 0.390 nan 8.250 nan 0.000 0.449 92 H N 0.641 119.714 119.070 0.006 0.000 2.820 92 H HA 0.100 4.659 4.556 0.004 0.000 0.248 92 H C 0.832 176.145 175.328 -0.025 0.000 1.714 92 H CA -0.035 56.000 56.048 -0.021 0.000 1.334 92 H CB -0.165 29.567 29.762 -0.049 0.000 1.693 92 H HN 0.600 nan 8.280 nan 0.000 0.548 93 T N -1.329 113.250 114.554 0.042 0.000 3.067 93 T HA 0.301 4.653 4.350 0.004 0.000 0.257 93 T C 1.128 175.851 174.700 0.038 0.000 1.105 93 T CA 0.387 62.509 62.100 0.035 0.000 1.104 93 T CB 0.454 69.330 68.868 0.012 0.000 0.925 93 T HN 0.570 nan 8.240 nan 0.000 0.498 94 G N 0.865 109.689 108.800 0.039 0.000 2.340 94 G HA2 0.504 4.467 3.960 0.004 0.000 0.299 94 G HA3 0.504 4.467 3.960 0.004 0.000 0.299 94 G C -3.342 171.583 174.900 0.042 0.000 1.291 94 G CA -1.200 43.925 45.100 0.042 0.000 0.841 94 G HN -0.038 nan 8.290 nan 0.000 0.500 95 P HA 0.334 nan 4.420 nan 0.000 0.265 95 P C 1.002 178.314 177.300 0.019 0.000 1.187 95 P CA 2.062 65.184 63.100 0.037 0.000 0.766 95 P CB 0.902 32.623 31.700 0.034 0.000 0.820 96 G N 2.026 110.835 108.800 0.014 0.000 2.195 96 G HA2 -0.200 3.763 3.960 0.004 0.000 0.246 96 G HA3 -0.200 3.763 3.960 0.004 0.000 0.246 96 G C 0.222 175.099 174.900 -0.039 0.000 0.984 96 G CA -0.531 44.569 45.100 -0.000 0.000 0.633 96 G HN 0.462 nan 8.290 nan 0.000 0.525 97 I N 1.067 121.600 120.570 -0.062 0.000 2.588 97 I HA 0.352 4.525 4.170 0.004 0.000 0.283 97 I C 0.426 176.362 176.117 -0.301 0.000 1.119 97 I CA -0.415 60.791 61.300 -0.156 0.000 1.419 97 I CB 1.184 39.113 38.000 -0.118 0.000 1.394 97 I HN 0.141 nan 8.210 nan 0.000 0.562 98 L N 6.642 127.552 121.223 -0.521 0.000 2.296 98 L HA 0.446 4.789 4.340 0.004 0.000 0.286 98 L C -0.120 176.129 176.870 -1.034 0.000 1.023 98 L CA 0.461 54.795 54.840 -0.842 0.000 0.812 98 L CB 1.369 42.716 42.059 -1.188 0.000 1.223 98 L HN 0.635 nan 8.230 nan 0.000 0.421 99 S N 4.527 119.692 115.700 -0.891 0.000 2.618 99 S HA 0.728 5.200 4.470 0.004 0.000 0.277 99 S C -0.919 173.638 174.600 -0.070 0.000 1.138 99 S CA -0.823 57.046 58.200 -0.552 0.000 0.844 99 S CB 1.191 63.959 63.200 -0.720 0.000 1.127 99 S HN 0.520 nan 8.310 nan 0.000 0.474 100 M N 2.956 122.797 119.600 0.402 0.000 2.180 100 M HA 0.453 4.936 4.480 0.004 0.000 0.358 100 M C 0.468 177.197 176.300 0.714 0.000 1.233 100 M CA -0.455 55.158 55.300 0.522 0.000 1.114 100 M CB 0.406 33.207 32.600 0.335 0.000 1.594 100 M HN 0.784 nan 8.290 nan 0.000 0.467 101 A N 4.984 128.199 122.820 0.659 0.000 2.313 101 A HA 0.659 4.981 4.320 0.004 0.000 0.261 101 A C 0.281 178.079 177.584 0.357 0.000 1.090 101 A CA -0.333 52.038 52.037 0.557 0.000 0.807 101 A CB 0.489 19.698 19.000 0.349 0.000 1.055 101 A HN 1.040 nan 8.150 nan 0.000 0.492 102 N N -1.979 116.883 118.700 0.269 0.000 3.378 102 N HA 0.516 5.258 4.740 0.004 0.000 0.294 102 N C -0.832 174.730 175.510 0.087 0.000 1.544 102 N CA -0.223 52.893 53.050 0.110 0.000 0.872 102 N CB 1.302 39.794 38.487 0.008 0.000 1.670 102 N HN 0.818 nan 8.380 nan 0.000 0.551 103 A N -0.456 122.387 122.820 0.038 0.000 2.795 103 A HA 0.723 5.045 4.320 0.004 0.000 0.282 103 A C 0.528 178.122 177.584 0.018 0.000 0.964 103 A CA 0.299 52.358 52.037 0.038 0.000 1.045 103 A CB -0.583 18.433 19.000 0.027 0.000 1.174 103 A HN 1.442 nan 8.150 nan 0.000 0.493 104 G N -0.090 108.710 108.800 -0.000 0.000 2.343 104 G HA2 0.175 4.138 3.960 0.004 0.000 0.562 104 G HA3 0.175 4.138 3.960 0.004 0.000 0.562 104 G C -3.457 171.435 174.900 -0.012 0.000 1.269 104 G CA -0.758 44.339 45.100 -0.006 0.000 1.011 104 G HN 0.115 nan 8.290 nan 0.000 0.498 105 P HA 0.235 nan 4.420 nan 0.000 0.264 105 P C 0.018 177.322 177.300 0.006 0.000 1.193 105 P CA 0.374 63.493 63.100 0.031 0.000 0.763 105 P CB 0.164 31.890 31.700 0.043 0.000 0.810 106 N N 0.632 119.324 118.700 -0.013 0.000 2.727 106 N HA -0.129 4.614 4.740 0.004 0.000 0.251 106 N C -0.274 175.193 175.510 -0.072 0.000 1.040 106 N CA 1.480 54.495 53.050 -0.058 0.000 0.712 106 N CB -1.959 36.515 38.487 -0.022 0.000 0.912 106 N HN 0.583 nan 8.380 nan 0.000 0.545 107 T N -3.736 110.761 114.554 -0.094 0.000 3.487 107 T HA 0.177 4.529 4.350 0.004 0.000 0.287 107 T C 0.086 174.715 174.700 -0.118 0.000 1.004 107 T CA -0.682 61.373 62.100 -0.075 0.000 0.977 107 T CB 0.374 69.224 68.868 -0.029 0.000 1.180 107 T HN 0.034 nan 8.240 nan 0.000 0.490 108 N N 1.290 119.813 118.700 -0.296 0.000 2.513 108 N HA 0.458 5.201 4.740 0.004 0.000 0.268 108 N C 0.731 176.150 175.510 -0.152 0.000 1.180 108 N CA 0.299 53.121 53.050 -0.380 0.000 0.948 108 N CB 1.762 39.620 38.487 -1.049 0.000 1.083 108 N HN 0.592 nan 8.380 nan 0.000 0.455 109 G N 0.272 109.116 108.800 0.075 0.000 3.054 109 G HA2 0.085 4.048 3.960 0.004 0.000 0.201 109 G HA3 0.085 4.048 3.960 0.004 0.000 0.201 109 G C 0.598 175.687 174.900 0.315 0.000 1.694 109 G CA 0.041 45.257 45.100 0.193 0.000 0.742 109 G HN 0.517 nan 8.290 nan 0.000 0.790 110 S N -0.964 114.901 115.700 0.274 0.000 2.549 110 S HA 0.281 4.753 4.470 0.004 0.000 0.225 110 S C 0.713 175.682 174.600 0.615 0.000 1.039 110 S CA -0.117 58.363 58.200 0.467 0.000 0.942 110 S CB 0.192 63.681 63.200 0.480 0.000 0.881 110 S HN 0.389 nan 8.310 nan 0.000 0.503 111 Q N 1.204 121.224 119.800 0.367 0.000 2.352 111 Q HA 0.519 4.861 4.340 0.004 0.000 0.260 111 Q C -0.843 175.397 176.000 0.399 0.000 0.976 111 Q CA -0.098 55.867 55.803 0.271 0.000 0.881 111 Q CB 0.634 29.463 28.738 0.152 0.000 1.235 111 Q HN 0.646 nan 8.270 nan 0.000 0.419 112 F N -0.037 120.123 119.950 0.349 0.000 2.685 112 F HA 0.778 5.307 4.527 0.004 0.000 0.315 112 F C -1.403 174.627 175.800 0.383 0.000 1.126 112 F CA -1.693 56.532 58.000 0.375 0.000 0.950 112 F CB 1.052 40.306 39.000 0.422 0.000 1.360 112 F HN 0.399 nan 8.300 nan 0.000 0.469 113 F N -0.269 119.831 119.950 0.250 0.000 2.613 113 F HA 0.830 5.359 4.527 0.004 0.000 0.310 113 F C -1.775 174.126 175.800 0.168 0.000 1.085 113 F CA -1.996 56.067 58.000 0.105 0.000 0.945 113 F CB 1.341 40.293 39.000 -0.080 0.000 1.298 113 F HN 0.468 nan 8.300 nan 0.000 0.455 114 I N 2.668 123.390 120.570 0.253 0.000 2.339 114 I HA 0.345 4.518 4.170 0.004 0.000 0.290 114 I C -0.566 175.616 176.117 0.108 0.000 0.994 114 I CA -0.599 60.766 61.300 0.108 0.000 1.191 114 I CB 1.191 39.320 38.000 0.215 0.000 1.343 114 I HN 0.685 nan 8.210 nan 0.000 0.458 115 C N 3.808 123.146 119.300 0.062 0.000 2.593 115 C HA 0.213 4.676 4.460 0.004 0.000 0.409 115 C C 1.761 176.793 174.990 0.069 0.000 1.304 115 C CA -0.313 58.764 59.018 0.097 0.000 2.007 115 C CB 0.227 28.036 27.740 0.115 0.000 2.614 115 C HN 0.874 nan 8.230 nan 0.000 0.585 116 T N -1.154 113.448 114.554 0.081 0.000 3.092 116 T HA 0.525 4.878 4.350 0.004 0.000 0.258 116 T C 0.102 174.861 174.700 0.098 0.000 1.031 116 T CA 0.344 62.489 62.100 0.076 0.000 0.925 116 T CB 0.090 68.999 68.868 0.068 0.000 1.036 116 T HN 1.011 nan 8.240 nan 0.000 0.544 117 A N 0.922 123.816 122.820 0.125 0.000 2.599 117 A HA 0.677 4.999 4.320 0.004 0.000 0.290 117 A C -1.000 176.651 177.584 0.113 0.000 1.101 117 A CA -1.188 50.928 52.037 0.132 0.000 0.674 117 A CB 1.142 20.258 19.000 0.193 0.000 1.277 117 A HN 0.275 nan 8.150 nan 0.000 0.419 118 K N 0.721 121.179 120.400 0.096 0.000 2.416 118 K HA 0.342 4.665 4.320 0.004 0.000 0.283 118 K C -0.240 176.345 176.600 -0.024 0.000 1.037 118 K CA 0.973 57.297 56.287 0.060 0.000 0.995 118 K CB 0.195 32.740 32.500 0.075 0.000 0.938 118 K HN 0.775 nan 8.250 nan 0.000 0.475 119 T N 1.707 116.123 114.554 -0.230 0.000 3.504 119 T HA 0.088 4.441 4.350 0.004 0.000 0.286 119 T C 0.672 174.877 174.700 -0.826 0.000 1.530 119 T CA -0.814 60.685 62.100 -1.001 0.000 1.652 119 T CB 0.626 68.993 68.868 -0.835 0.000 0.895 119 T HN 0.733 nan 8.240 nan 0.000 0.674 120 E N 1.418 121.443 120.200 -0.293 0.000 2.333 120 E HA -0.169 4.183 4.350 0.004 0.000 0.198 120 E C 1.186 177.777 176.600 -0.015 0.000 1.007 120 E CA 0.666 57.036 56.400 -0.050 0.000 0.845 120 E CB -0.624 29.134 29.700 0.097 0.000 0.766 120 E HN 0.974 nan 8.360 nan 0.000 0.507 121 W N 0.769 122.062 121.300 -0.011 0.000 2.825 121 W HA 0.202 4.864 4.660 0.004 0.000 0.243 121 W C 1.437 177.934 176.519 -0.035 0.000 1.293 121 W CA 0.016 57.343 57.345 -0.030 0.000 1.403 121 W CB -0.490 28.936 29.460 -0.057 0.000 1.134 121 W HN -0.110 nan 8.180 nan 0.000 0.666 122 L N 0.909 121.898 121.223 -0.389 0.000 2.585 122 L HA 0.146 4.488 4.340 0.004 0.000 0.226 122 L C 0.210 177.036 176.870 -0.073 0.000 1.113 122 L CA -0.184 54.478 54.840 -0.296 0.000 0.876 122 L CB -0.634 40.958 42.059 -0.779 0.000 1.072 122 L HN -0.233 nan 8.230 nan 0.000 0.468 123 D N 1.106 121.512 120.400 0.009 0.000 2.424 123 D HA 0.259 4.901 4.640 0.004 0.000 0.244 123 D C 1.294 177.584 176.300 -0.016 0.000 1.134 123 D CA 1.249 55.343 54.000 0.158 0.000 0.881 123 D CB 1.213 42.090 40.800 0.129 0.000 1.191 123 D HN 0.240 nan 8.370 nan 0.000 0.445 124 G N 2.095 110.805 108.800 -0.151 0.000 2.179 124 G HA2 -0.376 3.586 3.960 0.004 0.000 0.260 124 G HA3 -0.376 3.586 3.960 0.004 0.000 0.260 124 G C 1.010 175.252 174.900 -1.097 0.000 0.977 124 G CA 0.632 45.290 45.100 -0.736 0.000 0.641 124 G HN 0.538 nan 8.290 nan 0.000 0.533 125 K N -0.817 119.348 120.400 -0.391 0.000 2.436 125 K HA 0.204 4.527 4.320 0.004 0.000 0.198 125 K C 0.290 176.882 176.600 -0.012 0.000 1.174 125 K CA 0.009 56.188 56.287 -0.181 0.000 0.951 125 K CB 0.658 33.170 32.500 0.021 0.000 1.040 125 K HN 0.509 nan 8.250 nan 0.000 0.536 126 H N 0.615 119.928 119.070 0.404 0.000 2.589 126 H HA 0.237 4.796 4.556 0.005 0.000 0.351 126 H C -0.952 174.746 175.328 0.617 0.000 1.074 126 H CA -0.760 55.610 56.048 0.538 0.000 1.203 126 H CB 2.338 32.449 29.762 0.582 0.000 1.558 126 H HN -0.230 nan 8.280 nan 0.000 0.522 127 V N 4.350 124.560 119.914 0.493 0.000 2.455 127 V HA 0.011 4.134 4.120 0.004 0.000 0.273 127 V C 0.557 176.814 176.094 0.271 0.000 1.045 127 V CA -0.391 62.081 62.300 0.286 0.000 0.976 127 V CB 0.968 32.825 31.823 0.058 0.000 0.993 127 V HN 0.416 nan 8.190 nan 0.000 0.475 128 V N 7.172 127.163 119.914 0.128 0.000 2.461 128 V HA 0.275 4.398 4.120 0.004 0.000 0.275 128 V C 0.470 176.628 176.094 0.106 0.000 1.047 128 V CA 0.151 62.416 62.300 -0.060 0.000 0.955 128 V CB 0.831 32.527 31.823 -0.210 0.000 0.988 128 V HN 0.939 nan 8.190 nan 0.000 0.471 129 F N 1.995 121.898 119.950 -0.077 0.000 2.915 129 F HA 0.803 5.332 4.527 0.004 0.000 0.347 129 F C 0.472 176.065 175.800 -0.345 0.000 1.104 129 F CA -0.069 57.896 58.000 -0.059 0.000 1.126 129 F CB 0.089 39.031 39.000 -0.096 0.000 1.145 129 F HN 0.543 nan 8.300 nan 0.000 0.541 130 G N 1.038 109.235 108.800 -1.004 0.000 2.606 130 G HA2 0.575 4.537 3.960 0.004 0.000 0.300 130 G HA3 0.575 4.537 3.960 0.004 0.000 0.300 130 G C -2.077 172.320 174.900 -0.838 0.000 1.360 130 G CA -0.857 43.465 45.100 -1.296 0.000 0.783 130 G HN 0.378 nan 8.290 nan 0.000 0.484 131 K N -1.278 118.750 120.400 -0.619 0.000 2.532 131 K HA 0.687 5.010 4.320 0.004 0.000 0.265 131 K C -1.102 175.456 176.600 -0.070 0.000 0.948 131 K CA -0.924 55.234 56.287 -0.214 0.000 0.842 131 K CB 2.120 34.621 32.500 0.002 0.000 1.392 131 K HN 0.380 nan 8.250 nan 0.000 0.436 132 V N 2.973 122.889 119.914 0.003 0.000 2.540 132 V HA -0.011 4.111 4.120 0.004 0.000 0.297 132 V C 1.190 177.227 176.094 -0.096 0.000 1.024 132 V CA 0.261 62.519 62.300 -0.070 0.000 1.105 132 V CB 0.783 32.558 31.823 -0.080 0.000 0.938 132 V HN 0.878 nan 8.190 nan 0.000 0.482 133 K N 2.549 122.861 120.400 -0.147 0.000 2.262 133 K HA 0.206 4.529 4.320 0.004 0.000 0.200 133 K C 0.327 176.868 176.600 -0.100 0.000 1.058 133 K CA 0.442 56.674 56.287 -0.092 0.000 0.974 133 K CB 0.551 33.005 32.500 -0.078 0.000 0.910 133 K HN 0.752 nan 8.250 nan 0.000 0.484 134 E N -2.166 117.945 120.200 -0.148 0.000 2.390 134 E HA 0.411 4.763 4.350 0.004 0.000 0.277 134 E C -0.804 175.706 176.600 -0.150 0.000 0.939 134 E CA 0.272 56.602 56.400 -0.116 0.000 0.769 134 E CB 2.119 31.764 29.700 -0.093 0.000 1.251 134 E HN 0.221 nan 8.360 nan 0.000 0.450 135 G N 1.446 110.184 108.800 -0.104 0.000 2.131 135 G HA2 -0.306 3.657 3.960 0.004 0.000 0.223 135 G HA3 -0.306 3.657 3.960 0.004 0.000 0.223 135 G C 0.829 175.678 174.900 -0.086 0.000 0.990 135 G CA 0.468 45.510 45.100 -0.096 0.000 0.671 135 G HN 0.449 nan 8.290 nan 0.000 0.521 136 M N 1.986 121.543 119.600 -0.072 0.000 2.267 136 M HA -0.036 4.447 4.480 0.004 0.000 0.263 136 M C 2.404 178.688 176.300 -0.026 0.000 1.063 136 M CA 2.376 57.649 55.300 -0.046 0.000 1.090 136 M CB -0.458 32.123 32.600 -0.033 0.000 1.392 136 M HN 0.559 nan 8.290 nan 0.000 0.422 137 N N 0.181 118.867 118.700 -0.023 0.000 2.289 137 N HA -0.169 4.574 4.740 0.004 0.000 0.184 137 N C 1.418 176.926 175.510 -0.004 0.000 1.016 137 N CA 1.489 54.533 53.050 -0.011 0.000 0.872 137 N CB -0.736 37.746 38.487 -0.009 0.000 0.973 137 N HN 0.356 nan 8.380 nan 0.000 0.433 138 I N 1.044 121.609 120.570 -0.007 0.000 2.353 138 I HA -0.083 4.090 4.170 0.004 0.000 0.248 138 I C 2.345 178.465 176.117 0.005 0.000 1.119 138 I CA 0.381 61.687 61.300 0.010 0.000 1.417 138 I CB -0.988 37.020 38.000 0.013 0.000 1.078 138 I HN -0.055 nan 8.210 nan 0.000 0.421 139 V N 1.190 121.097 119.914 -0.012 0.000 2.343 139 V HA -0.252 3.871 4.120 0.004 0.000 0.247 139 V C 2.433 178.521 176.094 -0.010 0.000 1.051 139 V CA 1.654 63.943 62.300 -0.019 0.000 1.036 139 V CB -0.740 31.080 31.823 -0.005 0.000 0.654 139 V HN 0.421 nan 8.190 nan 0.000 0.451 140 E N 0.507 120.705 120.200 -0.003 0.000 2.085 140 E HA -0.220 4.132 4.350 0.004 0.000 0.194 140 E C 2.330 178.926 176.600 -0.007 0.000 0.994 140 E CA 1.359 57.757 56.400 -0.004 0.000 0.801 140 E CB -0.383 29.315 29.700 -0.004 0.000 0.743 140 E HN 0.612 nan 8.360 nan 0.000 0.453 141 A N 1.113 123.939 122.820 0.009 0.000 1.933 141 A HA -0.200 4.123 4.320 0.004 0.000 0.218 141 A C 2.165 179.795 177.584 0.076 0.000 1.175 141 A CA 1.422 53.476 52.037 0.028 0.000 0.628 141 A CB -0.479 18.566 19.000 0.074 0.000 0.814 141 A HN 0.146 nan 8.150 nan 0.000 0.444 142 M N -0.791 118.865 119.600 0.095 0.000 2.149 142 M HA -0.194 4.289 4.480 0.004 0.000 0.261 142 M C 1.914 178.286 176.300 0.120 0.000 1.064 142 M CA 1.667 57.057 55.300 0.150 0.000 1.102 142 M CB -0.499 32.083 32.600 -0.030 0.000 1.369 142 M HN 0.467 nan 8.290 nan 0.000 0.408 143 E N -0.027 120.185 120.200 0.020 0.000 2.267 143 E HA -0.214 4.138 4.350 0.004 0.000 0.197 143 E C 1.910 178.474 176.600 -0.060 0.000 0.998 143 E CA 0.917 57.316 56.400 -0.002 0.000 0.830 143 E CB -0.100 29.595 29.700 -0.007 0.000 0.751 143 E HN 0.356 nan 8.360 nan 0.000 0.491 144 R N -0.442 119.945 120.500 -0.188 0.000 2.237 144 R HA -0.075 4.268 4.340 0.004 0.000 0.219 144 R C 1.106 177.117 176.300 -0.482 0.000 1.080 144 R CA 0.816 56.689 56.100 -0.379 0.000 0.995 144 R CB -0.052 29.918 30.300 -0.550 0.000 0.875 144 R HN 0.140 nan 8.270 nan 0.000 0.462 145 F N -1.188 118.768 119.950 0.011 0.000 2.727 145 F HA 0.348 4.877 4.527 0.004 0.000 0.302 145 F C 1.524 177.338 175.800 0.024 0.000 1.097 145 F CA -0.199 57.812 58.000 0.019 0.000 1.330 145 F CB -0.090 38.923 39.000 0.021 0.000 1.084 145 F HN -0.045 nan 8.300 nan 0.000 0.578 146 G N -0.281 108.590 108.800 0.119 0.000 2.532 146 G HA2 0.549 4.511 3.960 0.004 0.000 0.291 146 G HA3 0.549 4.511 3.960 0.004 0.000 0.291 146 G C -0.555 174.386 174.900 0.068 0.000 1.349 146 G CA -0.008 45.150 45.100 0.097 0.000 1.038 146 G HN 0.203 nan 8.290 nan 0.000 0.518 147 S N -2.384 113.355 115.700 0.065 0.000 2.615 147 S HA 0.380 4.853 4.470 0.004 0.000 0.269 147 S C 0.907 175.541 174.600 0.057 0.000 1.161 147 S CA -0.524 57.707 58.200 0.053 0.000 0.817 147 S CB 1.847 65.079 63.200 0.053 0.000 1.131 147 S HN 0.671 nan 8.310 nan 0.000 0.467 148 R N 1.294 121.821 120.500 0.044 0.000 2.096 148 R HA -0.126 4.217 4.340 0.004 0.000 0.235 148 R C 1.221 177.550 176.300 0.048 0.000 1.127 148 R CA 2.374 58.500 56.100 0.043 0.000 0.968 148 R CB -0.930 29.383 30.300 0.022 0.000 0.861 148 R HN 0.863 nan 8.270 nan 0.000 0.440 149 N N -0.909 117.817 118.700 0.044 0.000 2.461 149 N HA 0.032 4.775 4.740 0.004 0.000 0.188 149 N C 1.127 176.672 175.510 0.059 0.000 1.134 149 N CA 1.147 54.224 53.050 0.045 0.000 0.878 149 N CB 0.384 38.893 38.487 0.037 0.000 0.972 149 N HN 0.386 nan 8.380 nan 0.000 0.456 150 G N -0.358 108.482 108.800 0.066 0.000 2.284 150 G HA2 -0.274 3.688 3.960 0.004 0.000 0.216 150 G HA3 -0.274 3.688 3.960 0.004 0.000 0.216 150 G C -0.203 174.736 174.900 0.066 0.000 1.009 150 G CA -0.073 45.066 45.100 0.065 0.000 0.625 150 G HN 0.422 nan 8.290 nan 0.000 0.501 151 K N 2.350 122.791 120.400 0.069 0.000 2.489 151 K HA 0.401 4.723 4.320 0.004 0.000 0.278 151 K C 0.896 177.549 176.600 0.088 0.000 1.000 151 K CA 0.905 57.238 56.287 0.077 0.000 1.012 151 K CB 0.517 33.058 32.500 0.068 0.000 0.903 151 K HN 0.494 nan 8.250 nan 0.000 0.485 152 T N -1.629 112.985 114.554 0.101 0.000 2.928 152 T HA 0.137 4.490 4.350 0.004 0.000 0.284 152 T C 1.125 175.899 174.700 0.123 0.000 1.008 152 T CA -0.757 61.419 62.100 0.128 0.000 1.057 152 T CB 1.554 70.502 68.868 0.133 0.000 1.018 152 T HN 0.512 nan 8.240 nan 0.000 0.493 153 S N 0.059 115.860 115.700 0.169 0.000 2.503 153 S HA 0.278 4.751 4.470 0.004 0.000 0.217 153 S C 0.316 174.982 174.600 0.109 0.000 0.999 153 S CA -0.242 58.046 58.200 0.148 0.000 0.914 153 S CB -0.253 63.062 63.200 0.191 0.000 0.782 153 S HN 0.618 nan 8.310 nan 0.000 0.520 154 K N 1.025 121.462 120.400 0.061 0.000 2.444 154 K HA 0.587 4.910 4.320 0.004 0.000 0.252 154 K C -1.185 175.369 176.600 -0.076 0.000 0.993 154 K CA -0.761 55.473 56.287 -0.089 0.000 0.847 154 K CB 1.315 33.572 32.500 -0.404 0.000 1.340 154 K HN -0.040 nan 8.250 nan 0.000 0.446 155 K N 2.204 122.558 120.400 -0.077 0.000 2.316 155 K HA 0.285 4.607 4.320 0.004 0.000 0.289 155 K C -0.796 175.780 176.600 -0.040 0.000 1.070 155 K CA -0.053 56.219 56.287 -0.025 0.000 0.928 155 K CB 0.182 32.673 32.500 -0.015 0.000 1.039 155 K HN 0.408 nan 8.250 nan 0.000 0.480 156 I N 5.276 125.866 120.570 0.034 0.000 2.330 156 I HA 0.254 4.427 4.170 0.004 0.000 0.289 156 I C 0.209 176.441 176.117 0.191 0.000 1.001 156 I CA -0.361 60.984 61.300 0.076 0.000 1.193 156 I CB 0.580 38.652 38.000 0.121 0.000 1.345 156 I HN 0.793 nan 8.210 nan 0.000 0.461 157 T N 3.849 118.496 114.554 0.155 0.000 2.916 157 T HA 0.695 5.047 4.350 0.004 0.000 0.292 157 T C -0.125 174.675 174.700 0.166 0.000 1.064 157 T CA -0.773 61.418 62.100 0.152 0.000 1.011 157 T CB 2.084 70.993 68.868 0.069 0.000 1.152 157 T HN 0.273 nan 8.240 nan 0.000 0.510 158 I N 2.377 122.997 120.570 0.084 0.000 2.269 158 I HA 0.332 4.505 4.170 0.004 0.000 0.293 158 I C 1.564 177.685 176.117 0.007 0.000 1.106 158 I CA -0.772 60.528 61.300 0.001 0.000 1.248 158 I CB 0.711 38.547 38.000 -0.274 0.000 1.444 158 I HN 0.967 nan 8.210 nan 0.000 0.497 159 A N 4.360 127.217 122.820 0.061 0.000 1.968 159 A HA -0.065 4.258 4.320 0.004 0.000 0.217 159 A C 0.705 178.321 177.584 0.053 0.000 1.169 159 A CA 1.344 53.415 52.037 0.056 0.000 0.638 159 A CB -0.058 18.988 19.000 0.076 0.000 0.812 159 A HN 0.683 nan 8.150 nan 0.000 0.446 160 D N -3.239 117.205 120.400 0.072 0.000 2.648 160 D HA 0.501 5.144 4.640 0.004 0.000 0.244 160 D C -1.343 174.943 176.300 -0.022 0.000 1.244 160 D CA 0.223 54.264 54.000 0.068 0.000 0.772 160 D CB 1.696 42.613 40.800 0.195 0.000 1.379 160 D HN 0.498 nan 8.370 nan 0.000 0.428 161 C N 0.129 119.282 119.300 -0.244 0.000 3.312 161 C HA 1.110 5.572 4.460 0.004 0.000 0.332 161 C C 0.084 174.604 174.990 -0.783 0.000 1.340 161 C CA -0.098 58.538 59.018 -0.637 0.000 1.265 161 C CB 1.164 28.763 27.740 -0.234 0.000 1.563 161 C HN 0.870 nan 8.230 nan 0.000 0.471 162 G N 0.093 108.297 108.800 -0.993 0.000 2.321 162 G HA2 0.515 4.477 3.960 0.004 0.000 0.296 162 G HA3 0.515 4.477 3.960 0.004 0.000 0.296 162 G C -2.432 172.416 174.900 -0.087 0.000 1.287 162 G CA -0.403 44.491 45.100 -0.344 0.000 0.846 162 G HN 1.105 nan 8.290 nan 0.000 0.508 163 Q N -0.585 119.279 119.800 0.108 0.000 2.282 163 Q HA 0.648 4.991 4.340 0.004 0.000 0.260 163 Q C 0.106 176.243 176.000 0.229 0.000 0.964 163 Q CA -0.728 55.167 55.803 0.153 0.000 0.880 163 Q CB 1.653 30.437 28.738 0.077 0.000 1.286 163 Q HN 0.438 nan 8.270 nan 0.000 0.445 164 L N 1.844 123.200 121.223 0.222 0.000 2.357 164 L HA 0.381 4.724 4.340 0.004 0.000 0.211 164 L C 0.739 177.661 176.870 0.086 0.000 1.075 164 L CA 0.368 55.299 54.840 0.152 0.000 0.830 164 L CB 0.417 42.551 42.059 0.124 0.000 0.996 164 L HN 0.712 nan 8.230 nan 0.000 0.467 165 E N 0.000 120.248 120.200 0.081 0.000 2.725 165 E HA 0.000 4.353 4.350 0.004 0.000 0.291 165 E CA 0.000 56.432 56.400 0.054 0.000 0.976 165 E CB 0.000 29.726 29.700 0.044 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440