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 2rmb_1_M 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 0.026 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 0.890 120.820 119.914 0.027 0.000 2.732 2 V HA 0.391 nan 4.120 nan 0.000 0.310 2 V C -1.626 174.491 176.094 0.038 0.000 1.053 2 V CA -0.730 61.589 62.300 0.032 0.000 0.957 2 V CB 2.110 33.948 31.823 0.025 0.000 1.018 2 V HN 0.350 8.554 8.190 0.024 0.000 0.452 3 N N 3.158 121.886 118.700 0.047 0.000 2.430 3 N HA 0.275 nan 4.740 nan 0.000 0.265 3 N C -2.164 173.360 175.510 0.025 0.000 1.100 3 N CA -1.977 51.100 53.050 0.046 0.000 0.961 3 N CB 0.582 39.110 38.487 0.069 0.000 1.075 3 N HN 0.065 8.475 8.380 0.049 0.000 0.478 4 P HA -0.027 nan 4.420 nan 0.000 0.269 4 P C -1.388 175.922 177.300 0.018 0.000 1.215 4 P CA -0.274 62.840 63.100 0.024 0.000 0.780 4 P CB 0.657 32.376 31.700 0.032 0.000 0.898 5 T N 2.015 116.594 114.554 0.042 0.000 2.809 5 T HA 0.523 nan 4.350 nan 0.000 0.284 5 T C -1.257 173.509 174.700 0.110 0.000 0.992 5 T CA -0.376 61.759 62.100 0.059 0.000 0.957 5 T CB 1.363 70.263 68.868 0.052 0.000 0.942 5 T HN -0.227 8.044 8.240 0.051 0.000 0.439 6 V N 0.594 120.596 119.914 0.146 0.000 3.019 6 V HA 1.211 nan 4.120 nan 0.000 0.317 6 V C -2.196 174.023 176.094 0.208 0.000 1.094 6 V CA -3.680 58.708 62.300 0.148 0.000 1.000 6 V CB 2.741 34.631 31.823 0.111 0.000 1.060 6 V HN 0.544 8.829 8.190 0.157 0.000 0.443 7 F N -2.974 117.060 119.950 0.141 0.000 2.613 7 F HA 0.993 nan 4.527 nan 0.000 0.314 7 F C -2.493 173.521 175.800 0.357 0.000 1.075 7 F CA -3.102 54.964 58.000 0.110 0.000 0.945 7 F CB 3.526 42.563 39.000 0.062 0.000 1.310 7 F HN 0.337 8.442 8.300 -0.324 0.000 0.467 8 F N -1.028 119.065 119.950 0.238 0.000 2.540 8 F HA 0.487 nan 4.527 nan 0.000 0.317 8 F C -1.476 174.493 175.800 0.282 0.000 1.104 8 F CA -2.959 55.171 58.000 0.217 0.000 0.913 8 F CB 3.325 42.520 39.000 0.326 0.000 1.170 8 F HN 0.573 9.100 8.300 0.378 0.000 0.450 9 D N 3.960 124.616 120.400 0.427 0.000 2.427 9 D HA 0.501 nan 4.640 nan 0.000 0.226 9 D C -1.118 175.296 176.300 0.189 0.000 1.076 9 D CA -0.402 53.767 54.000 0.282 0.000 0.849 9 D CB 1.426 42.381 40.800 0.258 0.000 1.052 9 D HN 0.617 9.205 8.370 0.363 0.000 0.515 10 I N 3.283 123.949 120.570 0.160 0.000 2.428 10 I HA 0.448 nan 4.170 nan 0.000 0.289 10 I C -1.593 174.553 176.117 0.049 0.000 1.019 10 I CA -1.560 59.805 61.300 0.107 0.000 1.351 10 I CB -0.043 38.002 38.000 0.074 0.000 1.412 10 I HN 0.707 9.011 8.210 0.156 0.000 0.513 11 A N 7.271 130.106 122.820 0.026 0.000 2.356 11 A HA 0.624 nan 4.320 nan 0.000 0.310 11 A C -1.933 175.615 177.584 -0.060 0.000 1.075 11 A CA -1.568 50.465 52.037 -0.007 0.000 0.746 11 A CB 2.742 21.748 19.000 0.009 0.000 1.221 11 A HN 0.819 8.994 8.150 0.042 0.000 0.443 12 V N 3.624 123.473 119.914 -0.108 0.000 2.270 12 V HA 0.130 nan 4.120 nan 0.000 0.263 12 V C -0.098 175.917 176.094 -0.131 0.000 1.066 12 V CA -0.851 61.319 62.300 -0.217 0.000 0.857 12 V CB -1.847 29.764 31.823 -0.354 0.000 1.099 12 V HN 0.010 8.154 8.190 -0.076 0.000 0.476 13 D N 6.319 126.663 120.400 -0.094 0.000 4.356 13 D HA -0.435 nan 4.640 nan 0.000 0.223 13 D C 0.352 176.635 176.300 -0.028 0.000 1.133 13 D CA 2.808 56.779 54.000 -0.050 0.000 2.270 13 D CB -1.114 39.660 40.800 -0.043 0.000 1.185 13 D HN 0.629 8.940 8.370 -0.098 0.000 0.408 14 G N 0.638 109.423 108.800 -0.025 0.000 2.495 14 G HA2 0.099 nan 3.960 nan 0.000 0.219 14 G HA3 0.099 nan 3.960 nan 0.000 0.219 14 G C -0.512 174.383 174.900 -0.008 0.000 1.875 14 G CA 0.137 45.231 45.100 -0.010 0.000 0.757 14 G HN 0.027 8.247 8.290 -0.034 0.049 0.682 15 E N 1.715 121.912 120.200 -0.005 0.000 2.414 15 E HA 0.214 nan 4.350 nan 0.000 0.263 15 E C -1.401 175.199 176.600 -0.000 0.000 1.000 15 E CA -1.873 54.529 56.400 0.002 0.000 0.914 15 E CB 0.366 30.072 29.700 0.009 0.000 0.948 15 E HN 0.052 8.409 8.360 -0.005 0.000 0.444 16 P HA -0.137 nan 4.420 nan 0.000 0.263 16 P C -1.347 175.962 177.300 0.016 0.000 1.195 16 P CA 0.628 63.738 63.100 0.016 0.000 0.762 16 P CB 0.537 32.251 31.700 0.023 0.000 0.799 17 L N 4.933 126.165 121.223 0.015 0.000 2.102 17 L HA 0.156 nan 4.340 nan 0.000 0.202 17 L C -0.177 176.709 176.870 0.026 0.000 1.076 17 L CA 0.488 55.341 54.840 0.021 0.000 0.761 17 L CB 1.051 43.117 42.059 0.011 0.000 0.921 17 L HN 0.534 8.772 8.230 0.013 0.000 0.444 18 G N -4.379 104.441 108.800 0.034 0.000 2.343 18 G HA2 -0.129 nan 3.960 nan 0.000 0.289 18 G HA3 -0.129 nan 3.960 nan 0.000 0.289 18 G C -3.433 171.502 174.900 0.058 0.000 1.295 18 G CA -0.490 44.630 45.100 0.032 0.000 0.869 18 G HN -0.951 7.364 8.290 0.043 0.000 0.522 19 R N -0.630 119.895 120.500 0.042 0.000 2.562 19 R HA 0.844 nan 4.340 nan 0.000 0.298 19 R C -1.228 175.072 176.300 -0.000 0.000 0.961 19 R CA -1.031 55.112 56.100 0.073 0.000 0.881 19 R CB 2.147 32.475 30.300 0.046 0.000 1.159 19 R HN 0.099 8.378 8.270 0.014 0.000 0.450 20 V N 6.869 126.765 119.914 -0.030 0.000 2.459 20 V HA 0.544 nan 4.120 nan 0.000 0.295 20 V C -1.391 174.436 176.094 -0.445 0.000 1.029 20 V CA -1.395 60.736 62.300 -0.282 0.000 0.874 20 V CB 1.670 33.243 31.823 -0.416 0.000 0.985 20 V HN 0.553 8.796 8.190 0.089 0.000 0.438 21 S N 3.692 119.122 115.700 -0.449 0.000 2.638 21 S HA 0.949 nan 4.470 nan 0.000 0.298 21 S C -0.906 173.365 174.600 -0.548 0.000 1.111 21 S CA -2.114 55.884 58.200 -0.337 0.000 1.027 21 S CB 2.560 65.702 63.200 -0.098 0.000 1.064 21 S HN 0.782 8.866 8.310 -0.377 0.000 0.525 22 F N -1.188 118.690 119.950 -0.120 0.000 2.569 22 F HA 0.507 nan 4.527 nan 0.000 0.312 22 F C -1.617 174.055 175.800 -0.213 0.000 1.109 22 F CA -1.020 56.849 58.000 -0.217 0.000 0.919 22 F CB 4.139 42.942 39.000 -0.327 0.000 1.211 22 F HN 0.822 9.162 8.300 0.066 0.000 0.446 23 E N 2.281 122.420 120.200 -0.102 0.000 2.227 23 E HA 0.610 nan 4.350 nan 0.000 0.282 23 E C -1.488 174.826 176.600 -0.476 0.000 1.015 23 E CA -1.417 54.853 56.400 -0.217 0.000 0.823 23 E CB 2.389 31.960 29.700 -0.215 0.000 1.081 23 E HN 0.741 9.027 8.360 -0.123 0.000 0.396 24 L N 5.109 126.124 121.223 -0.346 0.000 2.296 24 L HA 0.406 nan 4.340 nan 0.000 0.286 24 L C -0.157 176.553 176.870 -0.265 0.000 1.023 24 L CA -1.657 52.976 54.840 -0.345 0.000 0.812 24 L CB 1.583 43.599 42.059 -0.071 0.000 1.223 24 L HN 0.476 8.593 8.230 -0.189 0.000 0.421 25 F N 3.814 123.780 119.950 0.028 0.000 2.678 25 F HA 0.044 nan 4.527 nan 0.000 0.358 25 F C -0.176 175.644 175.800 0.035 0.000 1.256 25 F CA -1.774 56.239 58.000 0.021 0.000 1.278 25 F CB -2.646 36.356 39.000 0.003 0.000 1.681 25 F HN 0.987 8.953 8.300 -0.374 0.110 0.661 26 A N 3.986 126.902 122.820 0.159 0.000 2.168 26 A HA -0.202 nan 4.320 nan 0.000 0.215 26 A C 0.383 178.022 177.584 0.091 0.000 1.152 26 A CA 2.149 54.248 52.037 0.103 0.000 0.716 26 A CB -0.756 18.284 19.000 0.066 0.000 0.794 26 A HN -0.006 8.340 8.150 0.130 -0.118 0.465 27 D N -3.315 117.152 120.400 0.112 0.000 2.347 27 D HA -0.132 nan 4.640 nan 0.000 0.213 27 D C 0.743 177.075 176.300 0.054 0.000 0.985 27 D CA 1.278 55.322 54.000 0.073 0.000 0.879 27 D CB 0.015 40.858 40.800 0.072 0.000 0.919 27 D HN -0.334 8.247 8.370 0.158 -0.116 0.526 28 K N -2.177 118.271 120.400 0.079 0.000 2.312 28 K HA 0.229 nan 4.320 nan 0.000 0.206 28 K C 0.963 177.593 176.600 0.049 0.000 1.121 28 K CA 0.289 56.603 56.287 0.045 0.000 0.923 28 K CB 2.747 35.263 32.500 0.026 0.000 1.162 28 K HN -0.536 7.636 8.250 0.136 0.160 0.478 29 V N -4.034 115.932 119.914 0.087 0.000 2.320 29 V HA 0.613 nan 4.120 nan 0.000 0.257 29 V C -1.861 174.270 176.094 0.060 0.000 0.996 29 V CA -3.545 58.794 62.300 0.064 0.000 0.928 29 V CB -1.199 30.676 31.823 0.086 0.000 1.169 29 V HN 0.033 8.306 8.190 0.138 0.000 0.475 30 P HA -0.242 nan 4.420 nan 0.000 0.216 30 P C 1.280 178.587 177.300 0.013 0.000 1.150 30 P CA 3.101 66.218 63.100 0.027 0.000 0.843 30 P CB 0.155 31.863 31.700 0.013 0.000 0.787 31 K N -2.562 117.829 120.400 -0.016 0.000 2.155 31 K HA -0.177 nan 4.320 nan 0.000 0.203 31 K C 2.436 179.034 176.600 -0.004 0.000 1.052 31 K CA 3.294 59.544 56.287 -0.062 0.000 0.948 31 K CB 0.057 32.437 32.500 -0.200 0.000 0.728 31 K HN -0.300 8.374 8.250 -0.015 -0.433 0.448 32 T N 1.573 116.154 114.554 0.043 0.000 2.942 32 T HA -0.085 nan 4.350 nan 0.000 0.265 32 T C 1.615 176.235 174.700 -0.134 0.000 1.062 32 T CA 4.102 66.215 62.100 0.022 0.000 1.139 32 T CB -0.415 68.450 68.868 -0.006 0.000 0.883 32 T HN -0.135 8.398 8.240 0.044 -0.267 0.468 33 A N 1.518 124.323 122.820 -0.026 0.000 1.855 33 A HA -0.239 nan 4.320 nan 0.000 0.215 33 A C 1.377 178.987 177.584 0.043 0.000 1.191 33 A CA 3.402 55.463 52.037 0.040 0.000 0.613 33 A CB -0.762 18.283 19.000 0.076 0.000 0.829 33 A HN 0.245 8.406 8.150 0.019 0.000 0.442 34 E N -1.528 118.687 120.200 0.025 0.000 2.160 34 E HA -0.392 nan 4.350 nan 0.000 0.195 34 E C 2.033 178.597 176.600 -0.059 0.000 0.991 34 E CA 2.636 59.037 56.400 0.002 0.000 0.810 34 E CB -0.321 29.396 29.700 0.027 0.000 0.742 34 E HN -0.133 8.244 8.360 0.029 0.000 0.466 35 N N -1.026 117.626 118.700 -0.080 0.000 2.084 35 N HA -0.282 nan 4.740 nan 0.000 0.190 35 N C 1.936 177.413 175.510 -0.056 0.000 1.030 35 N CA 3.259 56.201 53.050 -0.179 0.000 0.849 35 N CB 0.001 38.385 38.487 -0.173 0.000 1.012 35 N HN -0.606 7.750 8.380 -0.029 0.006 0.423 36 F N 0.617 120.503 119.950 -0.108 0.000 2.113 36 F HA -0.278 nan 4.527 nan 0.000 0.297 36 F C 1.938 177.735 175.800 -0.005 0.000 1.103 36 F CA 3.231 61.241 58.000 0.018 0.000 1.248 36 F CB 0.228 39.249 39.000 0.034 0.000 0.999 36 F HN -0.719 7.649 8.300 0.114 0.000 0.475 37 R N -0.200 120.366 120.500 0.111 0.000 2.097 37 R HA -0.557 nan 4.340 nan 0.000 0.236 37 R C 1.925 178.151 176.300 -0.123 0.000 1.135 37 R CA 3.732 59.834 56.100 0.004 0.000 0.934 37 R CB -0.074 30.237 30.300 0.019 0.000 0.846 37 R HN 0.321 8.698 8.270 0.178 0.000 0.431 38 A N -1.741 120.979 122.820 -0.166 0.000 1.933 38 A HA -0.213 nan 4.320 nan 0.000 0.218 38 A C 2.553 179.918 177.584 -0.365 0.000 1.175 38 A CA 2.958 54.846 52.037 -0.250 0.000 0.628 38 A CB -0.745 18.090 19.000 -0.276 0.000 0.814 38 A HN 0.203 8.273 8.150 -0.135 0.000 0.444 39 L N -3.459 117.506 121.223 -0.431 0.000 2.313 39 L HA -0.302 nan 4.340 nan 0.000 0.214 39 L C 2.099 178.604 176.870 -0.607 0.000 1.119 39 L CA 2.494 56.929 54.840 -0.675 0.000 0.809 39 L CB -0.284 41.211 42.059 -0.941 0.000 0.933 39 L HN -0.124 7.884 8.230 -0.352 0.010 0.449 40 S N -0.911 114.580 115.700 -0.347 0.000 2.425 40 S HA -0.216 nan 4.470 nan 0.000 0.225 40 S C 1.129 175.615 174.600 -0.190 0.000 1.024 40 S CA 3.483 61.592 58.200 -0.151 0.000 0.951 40 S CB 0.095 63.218 63.200 -0.128 0.000 0.796 40 S HN 0.115 8.096 8.310 -0.328 0.132 0.498 41 T N -4.832 109.601 114.554 -0.202 0.000 2.942 41 T HA 0.102 nan 4.350 nan 0.000 0.265 41 T C 1.570 176.148 174.700 -0.204 0.000 1.062 41 T CA 0.815 62.814 62.100 -0.168 0.000 1.139 41 T CB 0.626 69.413 68.868 -0.135 0.000 0.883 41 T HN -0.332 7.782 8.240 -0.210 0.000 0.468 42 G N 2.088 110.712 108.800 -0.293 0.000 2.157 42 G HA2 -0.303 nan 3.960 nan 0.000 0.248 42 G HA3 -0.303 nan 3.960 nan 0.000 0.248 42 G C 0.855 175.553 174.900 -0.336 0.000 0.979 42 G CA 0.519 45.410 45.100 -0.349 0.000 0.650 42 G HN -0.020 8.074 8.290 -0.327 0.000 0.529 43 E N 0.638 120.665 120.200 -0.289 0.000 2.209 43 E HA -0.238 nan 4.350 nan 0.000 0.196 43 E C 0.852 177.278 176.600 -0.291 0.000 0.993 43 E CA 2.178 58.435 56.400 -0.238 0.000 0.819 43 E CB -0.367 29.222 29.700 -0.185 0.000 0.745 43 E HN -0.070 8.082 8.360 -0.275 0.042 0.477 44 K N -3.391 116.742 120.400 -0.446 0.000 2.458 44 K HA 0.074 nan 4.320 nan 0.000 0.194 44 K C 0.584 176.822 176.600 -0.604 0.000 1.024 44 K CA -1.239 54.746 56.287 -0.504 0.000 1.108 44 K CB -0.244 31.883 32.500 -0.622 0.000 0.846 44 K HN -0.303 7.594 8.250 -0.521 0.041 0.518 45 G N -1.379 107.111 108.800 -0.517 0.000 2.201 45 G HA2 -0.239 nan 3.960 nan 0.000 0.212 45 G HA3 -0.239 nan 3.960 nan 0.000 0.212 45 G C -1.636 173.132 174.900 -0.220 0.000 0.994 45 G CA 0.058 44.986 45.100 -0.287 0.000 0.644 45 G HN 0.079 7.921 8.290 -0.468 0.167 0.508 46 F N -4.805 115.001 119.950 -0.240 0.000 2.713 46 F HA 0.474 nan 4.527 nan 0.000 0.311 46 F C -2.206 173.235 175.800 -0.598 0.000 1.141 46 F CA -2.511 55.269 58.000 -0.367 0.000 0.939 46 F CB 1.343 40.174 39.000 -0.282 0.000 1.325 46 F HN -0.986 6.584 8.300 -1.129 0.052 0.453 47 G N -1.979 106.346 108.800 -0.792 0.000 2.356 47 G HA2 -0.066 nan 3.960 nan 0.000 0.281 47 G HA3 -0.066 nan 3.960 nan 0.000 0.281 47 G C -1.655 172.728 174.900 -0.862 0.000 1.246 47 G CA 0.335 44.864 45.100 -0.952 0.000 0.889 47 G HN -0.527 7.291 8.290 -0.787 0.000 0.486 48 Y N -1.581 118.474 120.300 -0.407 0.000 2.475 48 Y HA -0.096 nan 4.550 nan 0.000 0.289 48 Y C 0.786 176.543 175.900 -0.239 0.000 1.121 48 Y CA 0.176 58.111 58.100 -0.275 0.000 1.257 48 Y CB 0.966 39.236 38.460 -0.316 0.000 1.026 48 Y HN 0.046 8.018 8.280 -0.514 0.000 0.555 49 K N 0.221 120.569 120.400 -0.087 0.000 2.453 49 K HA -0.395 nan 4.320 nan 0.000 0.280 49 K C 0.808 177.394 176.600 -0.023 0.000 1.045 49 K CA 2.108 58.352 56.287 -0.072 0.000 1.059 49 K CB -0.311 32.143 32.500 -0.076 0.000 0.901 49 K HN -0.391 7.772 8.250 -0.145 0.000 0.475 50 G N 5.813 114.611 108.800 -0.003 0.000 2.213 50 G HA2 -0.343 nan 3.960 nan 0.000 0.236 50 G HA3 -0.343 nan 3.960 nan 0.000 0.236 50 G C -0.369 174.582 174.900 0.086 0.000 0.991 50 G CA 0.045 45.167 45.100 0.037 0.000 0.629 50 G HN 0.922 9.195 8.290 -0.027 0.000 0.517 51 S N 1.154 116.915 115.700 0.103 0.000 2.624 51 S HA 0.319 nan 4.470 nan 0.000 0.263 51 S C -0.550 174.119 174.600 0.114 0.000 1.287 51 S CA -0.184 58.119 58.200 0.172 0.000 0.990 51 S CB 1.872 65.196 63.200 0.207 0.000 0.950 51 S HN -0.200 8.080 8.310 0.059 0.065 0.561 52 C N -3.533 115.857 119.300 0.150 0.000 2.667 52 C HA 0.641 nan 4.460 nan 0.000 0.323 52 C C -0.449 174.612 174.990 0.117 0.000 1.214 52 C CA -2.837 56.280 59.018 0.166 0.000 1.721 52 C CB 2.812 30.659 27.740 0.179 0.000 2.275 52 C HN 0.264 8.622 8.230 0.214 0.000 0.491 53 F N 1.606 121.596 119.950 0.068 0.000 2.404 53 F HA 0.083 nan 4.527 nan 0.000 0.359 53 F C 0.486 176.297 175.800 0.020 0.000 1.134 53 F CA -0.241 57.763 58.000 0.007 0.000 1.160 53 F CB -0.240 38.761 39.000 0.003 0.000 1.186 53 F HN 0.161 8.786 8.300 0.543 0.000 0.526 54 H N 2.482 121.616 119.070 0.106 0.000 2.548 54 H HA 0.033 nan 4.556 nan 0.000 0.265 54 H C -0.526 174.851 175.328 0.082 0.000 0.969 54 H CA 0.178 56.277 56.048 0.086 0.000 1.155 54 H CB 0.825 30.618 29.762 0.050 0.000 1.394 54 H HN -0.135 8.119 8.280 -0.043 0.000 0.570 55 R N -1.052 119.310 120.500 -0.230 0.000 2.512 55 R HA 0.323 nan 4.340 nan 0.000 0.291 55 R C -2.872 173.384 176.300 -0.074 0.000 1.097 55 R CA -0.164 55.857 56.100 -0.131 0.000 0.940 55 R CB 2.980 33.143 30.300 -0.229 0.000 1.198 55 R HN -0.897 7.168 8.270 -0.262 0.047 0.429 56 I N 6.985 127.560 120.570 0.008 0.000 2.499 56 I HA 0.639 nan 4.170 nan 0.000 0.288 56 I C -1.836 174.306 176.117 0.041 0.000 1.048 56 I CA -0.905 60.407 61.300 0.021 0.000 1.062 56 I CB 3.793 41.828 38.000 0.059 0.000 1.238 56 I HN 0.759 8.883 8.210 0.036 0.108 0.426 57 I N 6.423 127.018 120.570 0.041 0.000 2.420 57 I HA 0.404 nan 4.170 nan 0.000 0.282 57 I C -2.513 173.676 176.117 0.119 0.000 1.019 57 I CA -3.463 57.906 61.300 0.115 0.000 1.130 57 I CB 2.516 40.665 38.000 0.248 0.000 1.262 57 I HN 0.661 8.864 8.210 -0.011 0.000 0.454 58 P HA -0.227 nan 4.420 nan 0.000 0.262 58 P C -0.110 177.260 177.300 0.118 0.000 1.182 58 P CA 0.813 63.960 63.100 0.079 0.000 0.761 58 P CB -0.296 31.431 31.700 0.045 0.000 0.795 59 G N 2.809 111.680 108.800 0.118 0.000 2.184 59 G HA2 -0.337 nan 3.960 nan 0.000 0.264 59 G HA3 -0.337 nan 3.960 nan 0.000 0.264 59 G C -1.060 173.998 174.900 0.264 0.000 0.975 59 G CA 0.808 45.998 45.100 0.150 0.000 0.642 59 G HN 0.199 9.098 8.290 0.092 -0.553 0.536 60 F N 1.290 121.296 119.950 0.092 0.000 2.199 60 F HA 0.579 nan 4.527 nan 0.000 0.244 60 F C -2.256 173.604 175.800 0.101 0.000 1.027 60 F CA -0.418 57.655 58.000 0.122 0.000 1.207 60 F CB 2.105 41.172 39.000 0.111 0.000 1.500 60 F HN -0.407 7.965 8.300 0.246 0.075 0.622 61 M N -7.501 111.913 119.600 -0.309 0.000 2.790 61 M HA 0.346 nan 4.480 nan 0.000 0.272 61 M C -2.777 173.419 176.300 -0.174 0.000 1.168 61 M CA -0.955 54.155 55.300 -0.316 0.000 0.829 61 M CB 2.897 35.112 32.600 -0.641 0.000 1.675 61 M HN -0.137 8.061 8.290 -0.152 0.000 0.505 62 C N 0.359 119.650 119.300 -0.015 0.000 2.303 62 C HA 0.718 nan 4.460 nan 0.000 0.326 62 C C -1.373 173.704 174.990 0.145 0.000 1.285 62 C CA -1.044 58.018 59.018 0.074 0.000 1.675 62 C CB 0.003 27.792 27.740 0.081 0.000 2.289 62 C HN 0.611 8.871 8.230 0.050 0.000 0.512 63 Q N 5.201 125.014 119.800 0.022 0.000 2.333 63 Q HA 0.814 nan 4.340 nan 0.000 0.267 63 Q C -1.697 174.081 176.000 -0.371 0.000 1.012 63 Q CA -1.494 54.195 55.803 -0.190 0.000 0.824 63 Q CB 3.633 32.194 28.738 -0.295 0.000 1.290 63 Q HN 0.728 8.992 8.270 -0.010 0.000 0.449 64 G N 1.370 109.711 108.800 -0.765 0.000 2.870 64 G HA2 0.730 nan 3.960 nan 0.000 0.299 64 G HA3 0.730 nan 3.960 nan 0.000 0.299 64 G C -2.187 172.302 174.900 -0.686 0.000 1.324 64 G CA -0.759 43.847 45.100 -0.823 0.000 0.808 64 G HN 0.249 7.943 8.290 -0.993 0.000 0.535 65 G N -2.817 105.852 108.800 -0.218 0.000 2.218 65 G HA2 -0.387 nan 3.960 nan 0.000 0.216 65 G HA3 -0.387 nan 3.960 nan 0.000 0.216 65 G C -1.423 173.667 174.900 0.316 0.000 0.994 65 G CA 0.040 45.344 45.100 0.340 0.000 0.637 65 G HN 0.121 8.286 8.290 -0.209 0.000 0.505 66 D N 1.838 122.293 120.400 0.092 0.000 2.453 66 D HA 0.060 nan 4.640 nan 0.000 0.223 66 D C -0.338 175.867 176.300 -0.159 0.000 1.183 66 D CA -1.408 52.521 54.000 -0.118 0.000 0.933 66 D CB -1.125 39.534 40.800 -0.235 0.000 1.038 66 D HN -0.301 8.074 8.370 0.093 0.051 0.513 67 F N 0.528 120.412 119.950 -0.109 0.000 2.743 67 F HA 0.229 nan 4.527 nan 0.000 0.297 67 F C -0.095 175.471 175.800 -0.390 0.000 1.131 67 F CA 0.111 58.001 58.000 -0.184 0.000 1.426 67 F CB -0.020 38.979 39.000 -0.002 0.000 1.116 67 F HN -0.597 7.491 8.300 -0.353 0.000 0.583 68 T N -2.788 111.445 114.554 -0.535 0.000 3.021 68 T HA 0.037 nan 4.350 nan 0.000 0.245 68 T C 1.816 176.302 174.700 -0.357 0.000 1.028 68 T CA 1.289 63.173 62.100 -0.360 0.000 1.139 68 T CB 0.318 68.967 68.868 -0.365 0.000 0.884 68 T HN -0.474 7.492 8.240 -0.673 -0.129 0.457 69 R N -1.552 118.717 120.500 -0.385 0.000 2.335 69 R HA 0.200 nan 4.340 nan 0.000 0.210 69 R C 0.344 176.548 176.300 -0.160 0.000 0.892 69 R CA -1.203 54.776 56.100 -0.201 0.000 1.048 69 R CB 0.620 30.825 30.300 -0.159 0.000 1.067 69 R HN -0.010 8.377 8.270 -0.421 -0.369 0.524 70 H N -4.304 114.703 119.070 -0.105 0.000 3.612 70 H HA -0.257 nan 4.556 nan 0.000 0.212 70 H C -0.312 174.903 175.328 -0.188 0.000 1.041 70 H CA 2.221 58.215 56.048 -0.089 0.000 1.205 70 H CB -1.498 28.252 29.762 -0.021 0.000 1.159 70 H HN -0.221 8.042 8.280 -0.539 -0.306 0.323 71 N N -2.730 115.833 118.700 -0.229 0.000 2.210 71 N HA 0.002 nan 4.740 nan 0.000 0.203 71 N C 0.205 175.361 175.510 -0.591 0.000 1.175 71 N CA -0.285 52.592 53.050 -0.289 0.000 0.894 71 N CB 1.922 40.350 38.487 -0.099 0.000 1.041 71 N HN -0.499 7.784 8.380 -0.225 -0.038 0.506 72 G N -1.142 107.278 108.800 -0.633 0.000 2.227 72 G HA2 -0.168 nan 3.960 nan 0.000 0.168 72 G HA3 -0.168 nan 3.960 nan 0.000 0.168 72 G C 0.231 175.038 174.900 -0.155 0.000 1.006 72 G CA 0.202 45.056 45.100 -0.409 0.000 0.684 72 G HN 0.099 8.441 8.290 -0.477 -0.337 0.489 73 T N -2.664 111.794 114.554 -0.159 0.000 3.069 73 T HA 0.282 nan 4.350 nan 0.000 0.252 73 T C 0.028 174.655 174.700 -0.121 0.000 1.053 73 T CA -0.879 61.161 62.100 -0.100 0.000 0.964 73 T CB 0.624 69.445 68.868 -0.078 0.000 1.005 73 T HN -0.021 8.446 8.240 -0.201 -0.347 0.532 74 G N 1.344 110.038 108.800 -0.176 0.000 3.252 74 G HA2 0.500 nan 3.960 nan 0.000 0.181 74 G HA3 0.500 nan 3.960 nan 0.000 0.181 74 G C -1.429 173.311 174.900 -0.266 0.000 1.187 74 G CA -1.127 43.839 45.100 -0.224 0.000 0.886 74 G HN -0.599 7.769 8.290 -0.202 -0.199 0.615 75 G N -1.326 107.196 108.800 -0.463 0.000 2.663 75 G HA2 -0.226 nan 3.960 nan 0.000 0.686 75 G HA3 -0.226 nan 3.960 nan 0.000 0.686 75 G C -2.408 172.215 174.900 -0.462 0.000 1.288 75 G CA -0.432 44.273 45.100 -0.657 0.000 0.836 75 G HN -0.085 7.896 8.290 -0.514 0.000 0.584 76 K N -1.592 118.583 120.400 -0.374 0.000 2.575 76 K HA 0.546 nan 4.320 nan 0.000 0.279 76 K C -1.804 174.852 176.600 0.093 0.000 0.969 76 K CA -1.249 54.968 56.287 -0.118 0.000 0.868 76 K CB 3.395 35.766 32.500 -0.214 0.000 1.457 76 K HN -0.239 7.732 8.250 -0.464 0.000 0.426 77 S N -1.161 114.622 115.700 0.140 0.000 2.745 77 S HA 0.548 nan 4.470 nan 0.000 0.292 77 S C 1.759 176.377 174.600 0.030 0.000 1.133 77 S CA -1.017 57.264 58.200 0.136 0.000 0.998 77 S CB 3.515 66.854 63.200 0.232 0.000 1.087 77 S HN 0.371 8.755 8.310 0.124 0.000 0.551 78 I N -5.547 114.881 120.570 -0.235 0.000 2.756 78 I HA -0.176 nan 4.170 nan 0.000 0.262 78 I C 0.058 175.966 176.117 -0.348 0.000 1.225 78 I CA 2.561 63.700 61.300 -0.269 0.000 1.472 78 I CB -0.238 37.447 38.000 -0.526 0.000 1.094 78 I HN 0.383 8.679 8.210 -0.371 -0.309 0.454 79 Y N -1.344 118.931 120.300 -0.041 0.000 2.523 79 Y HA 0.019 nan 4.550 nan 0.000 0.279 79 Y C 0.211 176.124 175.900 0.022 0.000 1.139 79 Y CA -0.305 57.767 58.100 -0.046 0.000 1.296 79 Y CB 0.449 38.828 38.460 -0.135 0.000 1.045 79 Y HN -0.640 7.261 8.280 -0.548 0.050 0.538 80 G N -2.863 106.018 108.800 0.135 0.000 2.278 80 G HA2 -0.124 nan 3.960 nan 0.000 0.265 80 G HA3 -0.124 nan 3.960 nan 0.000 0.265 80 G C -0.601 174.353 174.900 0.091 0.000 1.329 80 G CA -0.532 44.623 45.100 0.092 0.000 1.017 80 G HN -0.765 7.479 8.290 0.103 0.109 0.472 81 E N 1.959 122.193 120.200 0.056 0.000 2.113 81 E HA -0.364 nan 4.350 nan 0.000 0.210 81 E C -0.952 175.694 176.600 0.077 0.000 1.040 81 E CA 2.887 59.307 56.400 0.035 0.000 0.847 81 E CB 0.060 29.776 29.700 0.026 0.000 0.755 81 E HN 0.362 8.749 8.360 0.046 0.000 0.459 82 K N -7.570 112.913 120.400 0.138 0.000 2.578 82 K HA 0.353 nan 4.320 nan 0.000 0.287 82 K C -2.049 174.729 176.600 0.296 0.000 1.010 82 K CA -1.680 54.706 56.287 0.164 0.000 0.889 82 K CB 2.832 35.370 32.500 0.063 0.000 1.514 82 K HN -0.652 7.669 8.250 0.151 0.019 0.424 83 F N -5.198 114.800 119.950 0.079 0.000 2.645 83 F HA 0.371 nan 4.527 nan 0.000 0.310 83 F C -1.877 173.934 175.800 0.018 0.000 1.102 83 F CA -1.881 56.151 58.000 0.054 0.000 0.952 83 F CB 2.584 41.646 39.000 0.103 0.000 1.326 83 F HN 0.286 8.569 8.300 -0.028 0.000 0.456 84 E N -2.086 118.160 120.200 0.077 0.000 2.458 84 E HA -0.288 nan 4.350 nan 0.000 0.264 84 E C -0.686 175.824 176.600 -0.151 0.000 1.097 84 E CA 0.407 56.789 56.400 -0.029 0.000 0.973 84 E CB 0.164 29.876 29.700 0.020 0.000 0.963 84 E HN 0.066 8.540 8.360 0.190 0.000 0.451 85 D N 2.477 122.792 120.400 -0.141 0.000 2.365 85 D HA 0.048 nan 4.640 nan 0.000 0.237 85 D C -0.207 175.937 176.300 -0.260 0.000 1.190 85 D CA 0.283 54.143 54.000 -0.233 0.000 0.867 85 D CB -0.327 40.385 40.800 -0.147 0.000 1.050 85 D HN -0.025 8.669 8.370 -0.080 -0.372 0.491 86 E N 6.170 126.237 120.200 -0.222 0.000 2.058 86 E HA -0.372 nan 4.350 nan 0.000 0.194 86 E C -1.145 175.323 176.600 -0.219 0.000 0.997 86 E CA 2.299 58.608 56.400 -0.151 0.000 0.801 86 E CB 0.562 30.226 29.700 -0.059 0.000 0.746 86 E HN 0.612 8.857 8.360 -0.191 0.000 0.450 87 N N -6.983 111.473 118.700 -0.406 0.000 3.836 87 N HA -0.086 nan 4.740 nan 0.000 0.229 87 N C -1.891 173.278 175.510 -0.568 0.000 1.375 87 N CA -0.321 52.519 53.050 -0.349 0.000 0.838 87 N CB 0.639 39.055 38.487 -0.119 0.000 1.447 87 N HN -0.649 7.395 8.380 -0.561 0.000 0.458 88 F N -3.235 116.735 119.950 0.033 0.000 2.688 88 F HA 0.408 nan 4.527 nan 0.000 0.376 88 F C 0.078 175.893 175.800 0.024 0.000 1.428 88 F CA -1.387 56.637 58.000 0.040 0.000 1.156 88 F CB -0.315 38.715 39.000 0.050 0.000 1.141 88 F HN 0.316 8.674 8.300 0.098 0.000 0.521 89 I N 2.168 122.797 120.570 0.099 0.000 2.179 89 I HA -0.368 nan 4.170 nan 0.000 0.242 89 I C 0.002 176.139 176.117 0.035 0.000 1.088 89 I CA 4.533 65.865 61.300 0.053 0.000 1.357 89 I CB 0.308 38.311 38.000 0.006 0.000 1.051 89 I HN 0.057 8.551 8.210 0.035 -0.262 0.409 90 L N -2.945 118.286 121.223 0.014 0.000 2.395 90 L HA 0.023 nan 4.340 nan 0.000 0.269 90 L C -0.928 175.941 176.870 -0.001 0.000 1.133 90 L CA -0.114 54.704 54.840 -0.038 0.000 0.812 90 L CB 0.384 42.389 42.059 -0.090 0.000 1.125 90 L HN -0.238 8.006 8.230 0.024 0.000 0.452 91 K N -1.047 119.338 120.400 -0.025 0.000 2.245 91 K HA 0.362 nan 4.320 nan 0.000 0.234 91 K C -0.606 175.962 176.600 -0.054 0.000 1.021 91 K CA -2.199 54.103 56.287 0.026 0.000 0.898 91 K CB 1.459 33.993 32.500 0.057 0.000 1.163 91 K HN -0.152 8.066 8.250 -0.054 0.000 0.459 92 H N 1.621 120.698 119.070 0.013 0.000 2.914 92 H HA 0.203 nan 4.556 nan 0.000 0.264 92 H C 0.323 175.643 175.328 -0.014 0.000 1.433 92 H CA -0.393 55.649 56.048 -0.010 0.000 1.342 92 H CB -1.483 28.256 29.762 -0.039 0.000 1.582 92 H HN 0.201 9.123 8.280 0.296 -0.465 0.525 93 T N -1.477 113.110 114.554 0.055 0.000 3.081 93 T HA 0.121 nan 4.350 nan 0.000 0.255 93 T C -0.192 174.536 174.700 0.047 0.000 1.113 93 T CA 0.071 62.197 62.100 0.043 0.000 1.082 93 T CB 0.249 69.125 68.868 0.013 0.000 0.939 93 T HN -0.084 8.142 8.240 0.008 0.019 0.506 94 G N 0.368 109.200 108.800 0.054 0.000 2.317 94 G HA2 0.084 nan 3.960 nan 0.000 0.293 94 G HA3 0.084 nan 3.960 nan 0.000 0.293 94 G C -3.675 171.260 174.900 0.059 0.000 1.287 94 G CA -0.559 44.575 45.100 0.056 0.000 0.850 94 G HN -0.760 7.565 8.290 0.059 0.000 0.515 95 P HA -0.164 nan 4.420 nan 0.000 0.267 95 P C -0.171 177.154 177.300 0.042 0.000 1.200 95 P CA 0.338 63.472 63.100 0.057 0.000 0.772 95 P CB 0.072 31.803 31.700 0.052 0.000 0.855 96 G N 1.141 109.967 108.800 0.044 0.000 2.246 96 G HA2 -0.442 nan 3.960 nan 0.000 0.273 96 G HA3 -0.442 nan 3.960 nan 0.000 0.273 96 G C -0.929 173.973 174.900 0.003 0.000 1.055 96 G CA 0.373 45.494 45.100 0.035 0.000 0.851 96 G HN 0.564 8.887 8.290 0.055 0.000 0.500 97 I N 0.149 120.704 120.570 -0.024 0.000 2.392 97 I HA 0.410 nan 4.170 nan 0.000 0.295 97 I C -1.930 174.043 176.117 -0.240 0.000 0.985 97 I CA -2.138 59.099 61.300 -0.105 0.000 1.221 97 I CB 1.590 39.545 38.000 -0.076 0.000 1.366 97 I HN -0.839 7.374 8.210 0.005 0.000 0.467 98 L N 7.855 128.804 121.223 -0.458 0.000 2.296 98 L HA 0.716 nan 4.340 nan 0.000 0.286 98 L C -2.298 173.974 176.870 -0.996 0.000 1.023 98 L CA -1.377 52.999 54.840 -0.774 0.000 0.812 98 L CB 2.533 43.936 42.059 -1.094 0.000 1.223 98 L HN 0.409 8.299 8.230 -0.432 0.081 0.421 99 S N 4.468 119.628 115.700 -0.900 0.000 2.588 99 S HA 0.676 nan 4.470 nan 0.000 0.275 99 S C -1.834 172.672 174.600 -0.156 0.000 1.130 99 S CA -1.630 56.230 58.200 -0.567 0.000 0.855 99 S CB 2.285 65.035 63.200 -0.749 0.000 1.116 99 S HN 0.423 8.196 8.310 -0.895 0.000 0.472 100 M N 2.094 121.895 119.600 0.335 0.000 2.200 100 M HA 0.205 nan 4.480 nan 0.000 0.355 100 M C -0.916 175.749 176.300 0.609 0.000 1.283 100 M CA -2.149 53.417 55.300 0.443 0.000 1.124 100 M CB -0.518 32.255 32.600 0.289 0.000 1.625 100 M HN 0.350 8.870 8.290 0.383 0.000 0.463 101 A N 4.049 127.215 122.820 0.577 0.000 2.287 101 A HA 0.106 nan 4.320 nan 0.000 0.273 101 A C -2.613 175.203 177.584 0.386 0.000 1.091 101 A CA -0.249 52.121 52.037 0.555 0.000 0.817 101 A CB 0.990 20.208 19.000 0.364 0.000 1.069 101 A HN 0.282 8.614 8.150 0.486 0.110 0.492 102 N N -3.185 115.710 118.700 0.325 0.000 3.020 102 N HA 0.038 nan 4.740 nan 0.000 0.248 102 N C -1.722 173.866 175.510 0.130 0.000 1.480 102 N CA -0.450 52.697 53.050 0.162 0.000 0.874 102 N CB 2.109 40.643 38.487 0.077 0.000 1.433 102 N HN -0.590 8.016 8.380 0.376 0.000 0.530 103 A N -0.981 121.880 122.820 0.069 0.000 3.106 103 A HA 0.335 nan 4.320 nan 0.000 0.306 103 A C -0.713 176.893 177.584 0.036 0.000 1.192 103 A CA -0.513 51.558 52.037 0.057 0.000 0.994 103 A CB -0.303 18.720 19.000 0.038 0.000 1.107 103 A HN 0.126 8.302 8.150 0.043 0.000 0.585 104 G N 0.270 109.086 108.800 0.028 0.000 2.566 104 G HA2 -0.198 nan 3.960 nan 0.000 0.599 104 G HA3 -0.198 nan 3.960 nan 0.000 0.599 104 G C -3.116 171.782 174.900 -0.004 0.000 1.292 104 G CA -0.653 44.450 45.100 0.006 0.000 0.922 104 G HN -0.322 8.238 8.290 0.037 -0.248 0.514 105 P HA -0.185 nan 4.420 nan 0.000 0.267 105 P C -1.117 176.188 177.300 0.008 0.000 1.205 105 P CA 0.294 63.407 63.100 0.022 0.000 0.765 105 P CB -0.518 31.201 31.700 0.032 0.000 0.828 106 N N 1.078 119.775 118.700 -0.006 0.000 2.740 106 N HA -0.439 nan 4.740 nan 0.000 0.248 106 N C -0.410 175.064 175.510 -0.061 0.000 1.062 106 N CA 1.162 54.184 53.050 -0.046 0.000 0.704 106 N CB -1.763 36.716 38.487 -0.013 0.000 0.968 106 N HN 0.330 9.061 8.380 0.015 -0.342 0.547 107 T N -6.798 107.712 114.554 -0.073 0.000 3.331 107 T HA 0.174 nan 4.350 nan 0.000 0.282 107 T C -0.228 174.420 174.700 -0.087 0.000 1.010 107 T CA -1.525 60.543 62.100 -0.052 0.000 0.928 107 T CB 0.126 68.988 68.868 -0.011 0.000 1.154 107 T HN -0.347 7.850 8.240 -0.071 0.000 0.516 108 N N 1.965 120.513 118.700 -0.253 0.000 2.492 108 N HA 0.025 nan 4.740 nan 0.000 0.260 108 N C -0.512 174.926 175.510 -0.121 0.000 1.215 108 N CA 1.788 54.630 53.050 -0.347 0.000 0.923 108 N CB 1.140 39.016 38.487 -1.018 0.000 1.092 108 N HN -0.629 7.489 8.380 -0.335 0.061 0.448 109 G N 2.206 111.062 108.800 0.093 0.000 3.009 109 G HA2 0.303 nan 3.960 nan 0.000 0.193 109 G HA3 0.303 nan 3.960 nan 0.000 0.193 109 G C -1.499 173.591 174.900 0.316 0.000 1.636 109 G CA 0.375 45.601 45.100 0.210 0.000 0.832 109 G HN 0.479 8.829 8.290 0.100 0.000 0.795 110 S N -0.808 115.057 115.700 0.276 0.000 2.589 110 S HA 0.068 nan 4.470 nan 0.000 0.235 110 S C 0.233 175.197 174.600 0.607 0.000 1.051 110 S CA 0.616 59.092 58.200 0.460 0.000 0.978 110 S CB 2.115 65.605 63.200 0.483 0.000 0.929 110 S HN 0.184 8.597 8.310 0.172 0.000 0.523 111 Q N 1.982 122.018 119.800 0.393 0.000 2.332 111 Q HA 0.271 nan 4.340 nan 0.000 0.263 111 Q C -0.711 175.557 176.000 0.447 0.000 0.979 111 Q CA 0.784 56.794 55.803 0.345 0.000 0.885 111 Q CB 0.902 29.758 28.738 0.197 0.000 1.218 111 Q HN -0.237 8.191 8.270 0.262 0.000 0.405 112 F N -0.929 119.208 119.950 0.311 0.000 2.675 112 F HA 1.029 nan 4.527 nan 0.000 0.324 112 F C -2.565 173.415 175.800 0.299 0.000 1.106 112 F CA -2.702 55.478 58.000 0.300 0.000 0.970 112 F CB 3.499 42.690 39.000 0.317 0.000 1.385 112 F HN 0.357 8.466 8.300 -0.319 0.000 0.489 113 F N -6.166 113.833 119.950 0.082 0.000 2.601 113 F HA 0.792 nan 4.527 nan 0.000 0.309 113 F C -2.351 173.498 175.800 0.082 0.000 1.089 113 F CA -2.071 55.906 58.000 -0.038 0.000 0.940 113 F CB 3.234 42.147 39.000 -0.145 0.000 1.273 113 F HN 0.606 8.850 8.300 -0.095 0.000 0.450 114 I N 0.692 121.425 120.570 0.272 0.000 2.307 114 I HA 0.368 nan 4.170 nan 0.000 0.289 114 I C -0.426 175.789 176.117 0.165 0.000 1.021 114 I CA -1.530 59.883 61.300 0.188 0.000 1.224 114 I CB 0.722 38.907 38.000 0.309 0.000 1.376 114 I HN 0.646 9.045 8.210 0.316 0.000 0.470 115 C N 9.960 129.341 119.300 0.134 0.000 2.632 115 C HA 0.030 nan 4.460 nan 0.000 0.415 115 C C 1.116 176.163 174.990 0.095 0.000 1.332 115 C CA 0.933 60.034 59.018 0.138 0.000 1.874 115 C CB -1.003 26.831 27.740 0.156 0.000 2.596 115 C HN 0.854 9.117 8.230 0.055 0.000 0.590 116 T N -0.621 113.987 114.554 0.091 0.000 3.176 116 T HA 0.271 nan 4.350 nan 0.000 0.263 116 T C -1.016 173.751 174.700 0.111 0.000 1.021 116 T CA -0.656 61.496 62.100 0.088 0.000 0.905 116 T CB -0.275 68.638 68.868 0.074 0.000 1.057 116 T HN 0.630 8.805 8.240 0.078 0.112 0.558 117 A N 0.811 123.712 122.820 0.135 0.000 2.586 117 A HA 0.202 nan 4.320 nan 0.000 0.290 117 A C -2.633 175.026 177.584 0.125 0.000 1.086 117 A CA -0.790 51.334 52.037 0.146 0.000 0.665 117 A CB 2.083 21.212 19.000 0.214 0.000 1.279 117 A HN -0.699 7.466 8.150 0.138 0.067 0.423 118 K N -0.325 120.143 120.400 0.113 0.000 2.294 118 K HA -0.025 nan 4.320 nan 0.000 0.288 118 K C -0.228 176.374 176.600 0.004 0.000 1.072 118 K CA 0.249 56.583 56.287 0.078 0.000 0.960 118 K CB -0.296 32.257 32.500 0.087 0.000 1.043 118 K HN 0.174 8.499 8.250 0.125 0.000 0.455 119 T N 4.539 118.995 114.554 -0.163 0.000 3.783 119 T HA 0.288 nan 4.350 nan 0.000 0.262 119 T C 0.823 175.101 174.700 -0.705 0.000 1.381 119 T CA -1.703 59.908 62.100 -0.816 0.000 1.155 119 T CB -1.553 66.863 68.868 -0.753 0.000 1.256 119 T HN 0.353 8.573 8.240 -0.034 0.000 0.807 120 E N 2.535 122.616 120.200 -0.199 0.000 2.401 120 E HA -0.270 nan 4.350 nan 0.000 0.199 120 E C 1.231 177.826 176.600 -0.008 0.000 1.023 120 E CA 2.264 58.640 56.400 -0.039 0.000 0.859 120 E CB -0.858 28.893 29.700 0.084 0.000 0.780 120 E HN -0.254 8.089 8.360 -0.029 0.000 0.523 121 W N -2.378 118.914 121.300 -0.013 0.000 2.721 121 W HA -0.131 nan 4.660 nan 0.000 0.245 121 W C 0.172 176.666 176.519 -0.041 0.000 1.276 121 W CA 0.535 57.861 57.345 -0.032 0.000 1.342 121 W CB -0.685 28.741 29.460 -0.056 0.000 1.135 121 W HN -0.408 7.875 8.180 0.237 0.039 0.654 122 L N -2.518 118.430 121.223 -0.457 0.000 2.585 122 L HA 0.040 nan 4.340 nan 0.000 0.226 122 L C -0.335 176.446 176.870 -0.148 0.000 1.113 122 L CA -0.394 54.240 54.840 -0.344 0.000 0.876 122 L CB -0.230 41.395 42.059 -0.724 0.000 1.072 122 L HN -0.153 7.596 8.230 -0.691 0.067 0.468 123 D N 0.028 120.392 120.400 -0.060 0.000 2.493 123 D HA -0.173 nan 4.640 nan 0.000 0.240 123 D C 0.668 176.950 176.300 -0.030 0.000 1.142 123 D CA 2.126 56.198 54.000 0.120 0.000 0.872 123 D CB -0.271 40.600 40.800 0.119 0.000 1.173 123 D HN -0.753 7.402 8.370 -0.105 0.152 0.467 124 G N 1.940 110.648 108.800 -0.153 0.000 2.241 124 G HA2 -0.432 nan 3.960 nan 0.000 0.244 124 G HA3 -0.432 nan 3.960 nan 0.000 0.244 124 G C 0.033 174.344 174.900 -0.981 0.000 0.998 124 G CA 1.242 45.960 45.100 -0.637 0.000 0.621 124 G HN 0.536 8.849 8.290 0.038 0.000 0.519 125 K N -1.141 119.017 120.400 -0.404 0.000 2.399 125 K HA 0.163 nan 4.320 nan 0.000 0.196 125 K C -0.523 175.952 176.600 -0.209 0.000 1.103 125 K CA 0.348 56.447 56.287 -0.313 0.000 0.986 125 K CB 1.618 34.032 32.500 -0.143 0.000 0.952 125 K HN -0.354 7.729 8.250 -0.138 0.084 0.541 126 H N -1.122 118.158 119.070 0.350 0.000 2.589 126 H HA 0.139 nan 4.556 nan 0.000 0.351 126 H C -1.549 174.139 175.328 0.600 0.000 1.074 126 H CA -0.792 55.564 56.048 0.514 0.000 1.203 126 H CB 2.597 32.693 29.762 0.556 0.000 1.558 126 H HN -0.677 7.812 8.280 0.349 0.000 0.522 127 V N 5.036 125.230 119.914 0.466 0.000 2.439 127 V HA -0.068 nan 4.120 nan 0.000 0.271 127 V C -0.720 175.525 176.094 0.252 0.000 1.040 127 V CA 0.191 62.634 62.300 0.239 0.000 1.002 127 V CB -0.017 31.799 31.823 -0.012 0.000 1.000 127 V HN 0.522 8.933 8.190 0.369 0.000 0.477 128 V N 7.633 127.619 119.914 0.120 0.000 2.614 128 V HA 0.259 nan 4.120 nan 0.000 0.291 128 V C -0.210 175.990 176.094 0.177 0.000 1.049 128 V CA 0.818 63.096 62.300 -0.036 0.000 1.038 128 V CB -0.198 31.494 31.823 -0.217 0.000 0.980 128 V HN 0.457 8.727 8.190 0.134 0.000 0.481 129 F N 0.883 120.794 119.950 -0.064 0.000 2.974 129 F HA 0.492 nan 4.527 nan 0.000 0.357 129 F C -1.877 173.827 175.800 -0.159 0.000 1.114 129 F CA -1.213 56.781 58.000 -0.010 0.000 1.099 129 F CB 2.514 41.464 39.000 -0.082 0.000 1.205 129 F HN 0.698 8.752 8.300 -0.410 0.000 0.535 130 G N -1.356 107.072 108.800 -0.621 0.000 2.550 130 G HA2 0.380 nan 3.960 nan 0.000 0.293 130 G HA3 0.380 nan 3.960 nan 0.000 0.293 130 G C -3.340 171.192 174.900 -0.613 0.000 1.402 130 G CA 0.333 44.858 45.100 -0.958 0.000 0.784 130 G HN -0.804 7.165 8.290 -0.534 0.000 0.482 131 K N -1.798 118.296 120.400 -0.511 0.000 2.542 131 K HA 0.511 nan 4.320 nan 0.000 0.259 131 K C -1.410 175.164 176.600 -0.043 0.000 0.932 131 K CA -1.224 54.969 56.287 -0.157 0.000 0.820 131 K CB 4.499 37.022 32.500 0.039 0.000 1.345 131 K HN 0.326 8.208 8.250 -0.612 0.000 0.432 132 V N 6.593 126.528 119.914 0.035 0.000 2.493 132 V HA -0.198 nan 4.120 nan 0.000 0.292 132 V C -0.567 175.489 176.094 -0.064 0.000 1.016 132 V CA 1.748 64.028 62.300 -0.032 0.000 1.097 132 V CB -0.761 31.035 31.823 -0.045 0.000 0.947 132 V HN 0.195 8.402 8.190 0.028 0.000 0.479 133 K N 8.371 128.708 120.400 -0.106 0.000 2.056 133 K HA 0.040 nan 4.320 nan 0.000 0.205 133 K C 0.376 176.933 176.600 -0.072 0.000 1.035 133 K CA 1.090 57.336 56.287 -0.067 0.000 0.955 133 K CB 1.231 33.695 32.500 -0.061 0.000 0.769 133 K HN 0.719 8.741 8.250 -0.178 0.121 0.447 134 E N -2.387 117.750 120.200 -0.105 0.000 2.293 134 E HA 0.220 nan 4.350 nan 0.000 0.270 134 E C -1.344 175.183 176.600 -0.121 0.000 0.879 134 E CA -0.496 55.852 56.400 -0.085 0.000 0.756 134 E CB 2.633 32.295 29.700 -0.063 0.000 1.208 134 E HN -0.274 7.999 8.360 -0.144 0.000 0.428 135 G N 2.243 110.989 108.800 -0.091 0.000 2.164 135 G HA2 -0.233 nan 3.960 nan 0.000 0.154 135 G HA3 -0.233 nan 3.960 nan 0.000 0.154 135 G C 0.599 175.453 174.900 -0.076 0.000 1.014 135 G CA 0.155 45.199 45.100 -0.093 0.000 0.683 135 G HN 0.583 8.834 8.290 -0.065 0.000 0.500 136 M N 1.369 120.935 119.600 -0.056 0.000 2.149 136 M HA -0.275 nan 4.480 nan 0.000 0.261 136 M C 0.420 176.711 176.300 -0.014 0.000 1.064 136 M CA 1.828 57.110 55.300 -0.030 0.000 1.102 136 M CB -0.802 31.790 32.600 -0.015 0.000 1.369 136 M HN 0.048 8.305 8.290 -0.055 0.000 0.408 137 N N -2.211 116.481 118.700 -0.013 0.000 2.289 137 N HA -0.271 nan 4.740 nan 0.000 0.184 137 N C 2.209 177.720 175.510 0.003 0.000 1.016 137 N CA 2.938 55.987 53.050 -0.002 0.000 0.872 137 N CB -1.163 37.322 38.487 -0.003 0.000 0.973 137 N HN 0.398 8.758 8.380 -0.018 0.010 0.433 138 I N -0.910 119.657 120.570 -0.005 0.000 2.439 138 I HA -0.189 nan 4.170 nan 0.000 0.251 138 I C 1.562 177.680 176.117 0.002 0.000 1.139 138 I CA 1.982 63.285 61.300 0.004 0.000 1.438 138 I CB -1.175 36.823 38.000 -0.003 0.000 1.085 138 I HN -0.189 7.869 8.210 -0.018 0.141 0.427 139 V N 1.385 121.294 119.914 -0.008 0.000 2.307 139 V HA -0.480 nan 4.120 nan 0.000 0.245 139 V C 1.968 178.067 176.094 0.008 0.000 1.045 139 V CA 4.767 67.062 62.300 -0.009 0.000 1.024 139 V CB -0.629 31.202 31.823 0.012 0.000 0.651 139 V HN -0.297 7.783 8.190 -0.014 0.101 0.449 140 E N -1.262 118.947 120.200 0.015 0.000 2.219 140 E HA -0.448 nan 4.350 nan 0.000 0.198 140 E C 2.439 179.053 176.600 0.023 0.000 0.998 140 E CA 2.972 59.383 56.400 0.018 0.000 0.818 140 E CB -0.423 29.285 29.700 0.014 0.000 0.741 140 E HN 0.219 8.585 8.360 0.010 0.000 0.477 141 A N -1.124 121.721 122.820 0.041 0.000 1.897 141 A HA -0.191 nan 4.320 nan 0.000 0.215 141 A C 2.339 180.029 177.584 0.177 0.000 1.181 141 A CA 2.697 54.784 52.037 0.082 0.000 0.620 141 A CB -0.784 18.279 19.000 0.104 0.000 0.821 141 A HN -0.497 7.550 8.150 0.034 0.123 0.443 142 M N -0.812 118.881 119.600 0.155 0.000 2.108 142 M HA -0.502 nan 4.480 nan 0.000 0.261 142 M C 2.400 178.836 176.300 0.226 0.000 1.066 142 M CA 4.006 59.427 55.300 0.202 0.000 1.107 142 M CB -0.361 32.209 32.600 -0.050 0.000 1.356 142 M HN -0.181 8.077 8.290 0.074 0.077 0.406 143 E N -1.233 119.017 120.200 0.083 0.000 2.136 143 E HA -0.405 nan 4.350 nan 0.000 0.202 143 E C 2.466 179.072 176.600 0.009 0.000 1.019 143 E CA 3.612 60.039 56.400 0.044 0.000 0.819 143 E CB -0.629 29.084 29.700 0.021 0.000 0.739 143 E HN -0.062 8.330 8.360 0.052 0.000 0.458 144 R N -3.273 117.171 120.500 -0.094 0.000 2.328 144 R HA -0.136 nan 4.340 nan 0.000 0.200 144 R C 2.085 178.090 176.300 -0.492 0.000 0.983 144 R CA 1.254 57.188 56.100 -0.277 0.000 1.062 144 R CB -0.302 29.792 30.300 -0.344 0.000 0.956 144 R HN -0.690 7.509 8.270 -0.063 0.034 0.479 145 F N -2.237 117.713 119.950 0.001 0.000 2.695 145 F HA 0.070 nan 4.527 nan 0.000 0.303 145 F C -0.287 175.522 175.800 0.015 0.000 1.091 145 F CA 0.277 58.282 58.000 0.007 0.000 1.300 145 F CB 0.329 39.332 39.000 0.005 0.000 1.071 145 F HN -0.193 8.098 8.300 0.114 0.078 0.578 146 G N -1.090 107.779 108.800 0.114 0.000 2.582 146 G HA2 0.327 nan 3.960 nan 0.000 0.232 146 G HA3 0.327 nan 3.960 nan 0.000 0.232 146 G C -2.145 172.791 174.900 0.060 0.000 1.458 146 G CA -0.984 44.170 45.100 0.091 0.000 1.062 146 G HN -0.316 7.964 8.290 0.068 0.051 0.566 147 S N -4.456 111.277 115.700 0.056 0.000 2.627 147 S HA 0.112 nan 4.470 nan 0.000 0.268 147 S C 0.511 175.142 174.600 0.052 0.000 1.130 147 S CA -0.496 57.731 58.200 0.044 0.000 0.819 147 S CB 1.928 65.154 63.200 0.043 0.000 1.100 147 S HN -0.467 7.882 8.310 0.064 0.000 0.465 148 R N 1.129 121.654 120.500 0.042 0.000 2.193 148 R HA -0.200 nan 4.340 nan 0.000 0.229 148 R C -0.705 175.625 176.300 0.051 0.000 1.110 148 R CA 2.359 58.486 56.100 0.045 0.000 0.988 148 R CB -0.418 29.895 30.300 0.021 0.000 0.871 148 R HN 0.652 8.940 8.270 0.031 0.000 0.458 149 N N -5.844 112.884 118.700 0.047 0.000 2.336 149 N HA -0.002 nan 4.740 nan 0.000 0.189 149 N C 0.432 175.979 175.510 0.062 0.000 1.113 149 N CA -0.453 52.627 53.050 0.049 0.000 0.858 149 N CB -0.603 37.908 38.487 0.040 0.000 0.970 149 N HN -0.481 7.884 8.380 0.044 0.041 0.471 150 G N -0.082 108.758 108.800 0.067 0.000 2.241 150 G HA2 -0.413 nan 3.960 nan 0.000 0.244 150 G HA3 -0.413 nan 3.960 nan 0.000 0.244 150 G C -0.576 174.365 174.900 0.067 0.000 0.998 150 G CA -0.041 45.096 45.100 0.063 0.000 0.621 150 G HN 0.292 8.436 8.290 0.068 0.186 0.519 151 K N 3.645 124.087 120.400 0.070 0.000 2.491 151 K HA -0.200 nan 4.320 nan 0.000 0.279 151 K C -0.719 175.935 176.600 0.091 0.000 1.026 151 K CA 0.824 57.158 56.287 0.078 0.000 1.070 151 K CB 0.154 32.694 32.500 0.066 0.000 0.887 151 K HN -0.531 7.934 8.250 0.064 -0.176 0.481 152 T N -0.127 114.490 114.554 0.104 0.000 2.904 152 T HA 0.210 nan 4.350 nan 0.000 0.290 152 T C 0.048 174.827 174.700 0.132 0.000 1.018 152 T CA -1.412 60.767 62.100 0.130 0.000 1.075 152 T CB 0.760 69.702 68.868 0.123 0.000 0.986 152 T HN 0.074 8.376 8.240 0.103 0.000 0.523 153 S N 1.974 117.788 115.700 0.191 0.000 2.421 153 S HA -0.157 nan 4.470 nan 0.000 0.224 153 S C -0.087 174.610 174.600 0.163 0.000 1.035 153 S CA 1.995 60.305 58.200 0.183 0.000 0.953 153 S CB 0.634 63.973 63.200 0.231 0.000 0.810 153 S HN 0.680 9.047 8.310 0.266 0.103 0.497 154 K N -0.895 119.592 120.400 0.144 0.000 2.395 154 K HA 0.319 nan 4.320 nan 0.000 0.247 154 K C -1.648 174.912 176.600 -0.066 0.000 0.973 154 K CA -2.139 54.147 56.287 -0.002 0.000 0.828 154 K CB 2.078 34.500 32.500 -0.130 0.000 1.272 154 K HN -0.665 7.687 8.250 0.170 0.000 0.439 155 K N 3.500 123.863 120.400 -0.062 0.000 2.167 155 K HA -0.044 nan 4.320 nan 0.000 0.275 155 K C -0.620 175.942 176.600 -0.064 0.000 1.103 155 K CA -0.565 55.702 56.287 -0.033 0.000 0.963 155 K CB -0.711 31.780 32.500 -0.015 0.000 1.243 155 K HN 0.039 8.583 8.250 -0.060 -0.331 0.407 156 I N 6.727 127.271 120.570 -0.043 0.000 2.529 156 I HA 0.288 nan 4.170 nan 0.000 0.284 156 I C -0.144 176.035 176.117 0.103 0.000 1.082 156 I CA -0.627 60.657 61.300 -0.027 0.000 1.406 156 I CB -0.803 37.192 38.000 -0.008 0.000 1.405 156 I HN -0.316 7.892 8.210 -0.004 0.000 0.548 157 T N 7.001 121.614 114.554 0.099 0.000 2.916 157 T HA 0.486 nan 4.350 nan 0.000 0.305 157 T C -1.267 173.506 174.700 0.122 0.000 1.119 157 T CA -0.490 61.679 62.100 0.116 0.000 1.008 157 T CB 3.461 72.360 68.868 0.051 0.000 1.129 157 T HN 0.459 8.727 8.240 0.047 0.000 0.480 158 I N 3.440 124.054 120.570 0.073 0.000 2.281 158 I HA 0.297 nan 4.170 nan 0.000 0.293 158 I C -0.699 175.410 176.117 -0.012 0.000 1.085 158 I CA -0.691 60.591 61.300 -0.030 0.000 1.257 158 I CB -0.588 37.220 38.000 -0.321 0.000 1.430 158 I HN 0.657 8.902 8.210 0.057 0.000 0.489 159 A N 9.610 132.452 122.820 0.036 0.000 1.855 159 A HA -0.142 nan 4.320 nan 0.000 0.215 159 A C -0.453 177.160 177.584 0.048 0.000 1.191 159 A CA 2.342 54.405 52.037 0.043 0.000 0.613 159 A CB 0.225 19.259 19.000 0.058 0.000 0.829 159 A HN 0.872 9.060 8.150 0.063 0.000 0.442 160 D N -5.835 114.620 120.400 0.093 0.000 2.523 160 D HA 0.310 nan 4.640 nan 0.000 0.236 160 D C -2.487 173.864 176.300 0.084 0.000 1.094 160 D CA -0.860 53.210 54.000 0.117 0.000 0.942 160 D CB 3.944 44.882 40.800 0.231 0.000 1.447 160 D HN -0.624 7.822 8.370 0.127 0.000 0.479 161 C N -2.465 116.791 119.300 -0.073 0.000 3.285 161 C HA 0.987 nan 4.460 nan 0.000 0.325 161 C C -1.688 172.954 174.990 -0.581 0.000 1.304 161 C CA -2.366 56.409 59.018 -0.406 0.000 1.319 161 C CB 3.838 31.538 27.740 -0.066 0.000 1.640 161 C HN 0.275 8.488 8.230 -0.028 0.000 0.477 162 G N -1.867 106.343 108.800 -0.984 0.000 2.325 162 G HA2 0.087 nan 3.960 nan 0.000 0.295 162 G HA3 0.087 nan 3.960 nan 0.000 0.295 162 G C -3.818 170.927 174.900 -0.259 0.000 1.274 162 G CA 0.685 45.539 45.100 -0.410 0.000 0.857 162 G HN -0.329 7.104 8.290 -1.429 0.000 0.499 163 Q N -0.203 119.621 119.800 0.039 0.000 2.307 163 Q HA 0.515 nan 4.340 nan 0.000 0.262 163 Q C -0.480 175.653 176.000 0.222 0.000 0.961 163 Q CA -1.585 54.286 55.803 0.113 0.000 0.882 163 Q CB 1.349 30.116 28.738 0.048 0.000 1.264 163 Q HN -0.105 8.207 8.270 0.069 0.000 0.446 164 L N 6.688 128.055 121.223 0.238 0.000 2.056 164 L HA 0.020 nan 4.340 nan 0.000 0.202 164 L C 0.467 177.391 176.870 0.090 0.000 1.086 164 L CA 1.861 56.803 54.840 0.171 0.000 0.758 164 L CB 0.874 43.023 42.059 0.149 0.000 0.912 164 L HN 0.807 9.167 8.230 0.218 0.000 0.446 165 E N 0.000 120.245 120.200 0.074 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.428 56.400 0.046 0.000 0.976 165 E CB 0.000 29.721 29.700 0.036 0.000 0.812 165 E HN 0.000 8.412 8.360 0.087 0.000 0.440