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 2rma_1_S 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 32.616 32.600 0.027 0.000 1.302 2 V N 4.202 124.137 119.914 0.034 0.000 2.808 2 V HA 0.207 nan 4.120 nan 0.000 0.308 2 V C -1.697 174.425 176.094 0.047 0.000 1.099 2 V CA -0.075 62.248 62.300 0.038 0.000 0.920 2 V CB 3.169 35.010 31.823 0.030 0.000 1.014 2 V HN 0.318 8.528 8.190 0.034 0.000 0.425 3 N N 5.077 123.813 118.700 0.060 0.000 2.458 3 N HA 0.363 nan 4.740 nan 0.000 0.270 3 N C -1.566 173.972 175.510 0.047 0.000 1.102 3 N CA -2.057 51.033 53.050 0.067 0.000 0.967 3 N CB 0.834 39.382 38.487 0.101 0.000 1.078 3 N HN 0.142 8.558 8.380 0.060 0.000 0.471 4 P HA 0.041 nan 4.420 nan 0.000 0.274 4 P C -1.448 175.877 177.300 0.042 0.000 1.231 4 P CA -0.255 62.871 63.100 0.043 0.000 0.790 4 P CB 1.089 32.817 31.700 0.047 0.000 0.951 5 T N 0.886 115.475 114.554 0.057 0.000 2.807 5 T HA 0.563 nan 4.350 nan 0.000 0.279 5 T C -1.311 173.458 174.700 0.116 0.000 0.993 5 T CA -0.328 61.815 62.100 0.071 0.000 0.970 5 T CB 1.848 70.751 68.868 0.059 0.000 0.950 5 T HN 0.028 8.161 8.240 0.059 0.143 0.441 6 V N 0.174 120.176 119.914 0.146 0.000 2.864 6 V HA 1.190 nan 4.120 nan 0.000 0.314 6 V C -2.136 174.059 176.094 0.168 0.000 1.073 6 V CA -3.605 58.777 62.300 0.136 0.000 0.956 6 V CB 2.646 34.538 31.823 0.114 0.000 1.023 6 V HN 0.318 8.604 8.190 0.159 0.000 0.435 7 F N -1.792 118.238 119.950 0.134 0.000 2.579 7 F HA 1.028 nan 4.527 nan 0.000 0.324 7 F C -2.327 173.685 175.800 0.354 0.000 1.058 7 F CA -3.482 54.581 58.000 0.105 0.000 0.944 7 F CB 3.397 42.436 39.000 0.066 0.000 1.245 7 F HN 0.111 8.199 8.300 -0.353 0.000 0.477 8 F N -1.058 119.024 119.950 0.220 0.000 2.539 8 F HA 0.432 nan 4.527 nan 0.000 0.318 8 F C -1.508 174.470 175.800 0.296 0.000 1.135 8 F CA -3.005 55.120 58.000 0.208 0.000 0.915 8 F CB 2.877 42.083 39.000 0.342 0.000 1.176 8 F HN 0.724 9.263 8.300 0.397 0.000 0.440 9 D N 4.516 125.190 120.400 0.457 0.000 2.359 9 D HA 0.493 nan 4.640 nan 0.000 0.230 9 D C -0.961 175.478 176.300 0.231 0.000 1.118 9 D CA 0.029 54.218 54.000 0.315 0.000 0.844 9 D CB 1.497 42.463 40.800 0.277 0.000 1.059 9 D HN 0.605 9.217 8.370 0.404 0.000 0.493 10 I N 3.159 123.852 120.570 0.205 0.000 2.472 10 I HA 0.449 nan 4.170 nan 0.000 0.290 10 I C -1.327 174.854 176.117 0.107 0.000 1.016 10 I CA -1.506 59.895 61.300 0.167 0.000 1.348 10 I CB 0.022 38.109 38.000 0.146 0.000 1.417 10 I HN 0.700 9.028 8.210 0.197 0.000 0.521 11 A N 6.631 129.501 122.820 0.082 0.000 2.386 11 A HA 0.716 nan 4.320 nan 0.000 0.311 11 A C -2.218 175.361 177.584 -0.008 0.000 1.068 11 A CA -1.475 50.585 52.037 0.037 0.000 0.743 11 A CB 3.316 22.337 19.000 0.034 0.000 1.258 11 A HN 0.819 9.030 8.150 0.101 0.000 0.429 12 V N 2.533 122.408 119.914 -0.065 0.000 2.378 12 V HA 0.322 nan 4.120 nan 0.000 0.288 12 V C -0.713 175.290 176.094 -0.152 0.000 1.016 12 V CA -1.172 61.012 62.300 -0.194 0.000 0.840 12 V CB 0.904 32.529 31.823 -0.331 0.000 0.994 12 V HN 0.669 8.833 8.190 -0.042 0.000 0.431 13 D N 8.007 128.325 120.400 -0.137 0.000 2.792 13 D HA -0.417 nan 4.640 nan 0.000 0.231 13 D C -0.003 176.268 176.300 -0.048 0.000 1.160 13 D CA 1.782 55.730 54.000 -0.086 0.000 0.697 13 D CB -0.813 39.929 40.800 -0.096 0.000 1.070 13 D HN 0.709 8.988 8.370 -0.152 0.000 0.426 14 G N -4.990 103.790 108.800 -0.033 0.000 2.399 14 G HA2 -0.501 nan 3.960 nan 0.000 0.216 14 G HA3 -0.501 nan 3.960 nan 0.000 0.216 14 G C -0.188 174.708 174.900 -0.006 0.000 1.096 14 G CA -0.039 45.053 45.100 -0.013 0.000 0.650 14 G HN 0.082 8.313 8.290 -0.036 0.037 0.512 15 E N 3.499 123.690 120.200 -0.014 0.000 2.366 15 E HA 0.200 nan 4.350 nan 0.000 0.266 15 E C -1.787 174.818 176.600 0.008 0.000 1.015 15 E CA -2.748 53.651 56.400 -0.002 0.000 0.906 15 E CB -0.333 29.365 29.700 -0.003 0.000 0.979 15 E HN -0.423 7.851 8.360 -0.028 0.069 0.443 16 P HA -0.063 nan 4.420 nan 0.000 0.261 16 P C -1.399 175.926 177.300 0.041 0.000 1.203 16 P CA 0.468 63.590 63.100 0.035 0.000 0.767 16 P CB 0.252 31.973 31.700 0.035 0.000 0.785 17 L N 5.269 126.524 121.223 0.053 0.000 2.200 17 L HA 0.241 nan 4.340 nan 0.000 0.200 17 L C -0.274 176.633 176.870 0.061 0.000 1.072 17 L CA 0.248 55.126 54.840 0.064 0.000 0.787 17 L CB 1.332 43.440 42.059 0.080 0.000 0.957 17 L HN 0.556 8.708 8.230 0.057 0.112 0.459 18 G N -4.239 104.603 108.800 0.069 0.000 2.337 18 G HA2 -0.131 nan 3.960 nan 0.000 0.298 18 G HA3 -0.131 nan 3.960 nan 0.000 0.298 18 G C -3.353 171.599 174.900 0.087 0.000 1.335 18 G CA -0.526 44.610 45.100 0.060 0.000 0.875 18 G HN -0.954 7.385 8.290 0.083 0.000 0.579 19 R N -0.676 119.865 120.500 0.068 0.000 2.407 19 R HA 0.799 nan 4.340 nan 0.000 0.303 19 R C -1.038 175.284 176.300 0.037 0.000 0.981 19 R CA -0.512 55.648 56.100 0.100 0.000 0.905 19 R CB 1.641 31.978 30.300 0.061 0.000 1.099 19 R HN 0.147 8.439 8.270 0.037 0.000 0.459 20 V N 6.537 126.469 119.914 0.030 0.000 2.513 20 V HA 0.562 nan 4.120 nan 0.000 0.299 20 V C -1.387 174.490 176.094 -0.362 0.000 1.035 20 V CA -1.678 60.499 62.300 -0.206 0.000 0.889 20 V CB 2.221 33.880 31.823 -0.273 0.000 0.988 20 V HN 0.746 9.028 8.190 0.153 0.000 0.440 21 S N 3.256 118.679 115.700 -0.462 0.000 2.568 21 S HA 0.995 nan 4.470 nan 0.000 0.302 21 S C -1.091 173.131 174.600 -0.631 0.000 1.082 21 S CA -2.221 55.759 58.200 -0.367 0.000 1.009 21 S CB 2.589 65.724 63.200 -0.108 0.000 1.069 21 S HN 0.585 8.645 8.310 -0.417 0.000 0.500 22 F N -0.770 119.108 119.950 -0.119 0.000 2.565 22 F HA 0.576 nan 4.527 nan 0.000 0.313 22 F C -1.463 174.221 175.800 -0.195 0.000 1.091 22 F CA -1.052 56.822 58.000 -0.210 0.000 0.915 22 F CB 4.192 43.003 39.000 -0.315 0.000 1.208 22 F HN 0.865 9.166 8.300 0.002 0.000 0.453 23 E N 2.170 122.325 120.200 -0.075 0.000 2.227 23 E HA 0.628 nan 4.350 nan 0.000 0.282 23 E C -1.426 174.920 176.600 -0.423 0.000 1.015 23 E CA -1.420 54.877 56.400 -0.171 0.000 0.823 23 E CB 2.438 32.049 29.700 -0.147 0.000 1.081 23 E HN 0.686 8.986 8.360 -0.100 0.000 0.396 24 L N 4.873 125.924 121.223 -0.287 0.000 2.296 24 L HA 0.426 nan 4.340 nan 0.000 0.286 24 L C -0.077 176.682 176.870 -0.186 0.000 1.023 24 L CA -1.555 53.108 54.840 -0.296 0.000 0.812 24 L CB 1.687 43.725 42.059 -0.035 0.000 1.223 24 L HN 0.423 8.574 8.230 -0.132 0.000 0.421 25 F N 3.740 123.708 119.950 0.031 0.000 2.661 25 F HA 0.128 nan 4.527 nan 0.000 0.356 25 F C -0.132 175.691 175.800 0.038 0.000 1.244 25 F CA -2.341 55.672 58.000 0.021 0.000 1.290 25 F CB -2.734 36.264 39.000 -0.003 0.000 1.677 25 F HN 0.989 9.008 8.300 -0.288 0.108 0.649 26 A N 4.363 127.291 122.820 0.180 0.000 2.067 26 A HA -0.268 nan 4.320 nan 0.000 0.219 26 A C 0.718 178.362 177.584 0.101 0.000 1.158 26 A CA 2.582 54.689 52.037 0.118 0.000 0.661 26 A CB -0.674 18.375 19.000 0.082 0.000 0.801 26 A HN 0.069 8.392 8.150 0.159 -0.078 0.452 27 D N -3.438 117.031 120.400 0.114 0.000 2.348 27 D HA -0.176 nan 4.640 nan 0.000 0.216 27 D C 0.858 177.187 176.300 0.049 0.000 0.970 27 D CA 1.571 55.612 54.000 0.069 0.000 0.889 27 D CB 0.059 40.896 40.800 0.062 0.000 0.912 27 D HN -0.373 8.281 8.370 0.153 -0.192 0.524 28 K N -2.875 117.570 120.400 0.075 0.000 2.344 28 K HA 0.235 nan 4.320 nan 0.000 0.200 28 K C 0.577 177.205 176.600 0.048 0.000 1.132 28 K CA 0.451 56.761 56.287 0.039 0.000 0.935 28 K CB 3.093 35.602 32.500 0.014 0.000 1.089 28 K HN -0.437 7.718 8.250 0.135 0.176 0.496 29 V N -4.811 115.157 119.914 0.090 0.000 2.384 29 V HA 0.628 nan 4.120 nan 0.000 0.257 29 V C -2.222 173.919 176.094 0.077 0.000 0.969 29 V CA -3.613 58.731 62.300 0.073 0.000 0.910 29 V CB -0.847 31.035 31.823 0.099 0.000 1.150 29 V HN -0.027 8.246 8.190 0.138 0.000 0.481 30 P HA -0.189 nan 4.420 nan 0.000 0.217 30 P C 1.161 178.485 177.300 0.040 0.000 1.150 30 P CA 3.035 66.162 63.100 0.046 0.000 0.832 30 P CB 0.241 31.958 31.700 0.027 0.000 0.787 31 K N -2.324 118.086 120.400 0.016 0.000 2.103 31 K HA -0.200 nan 4.320 nan 0.000 0.204 31 K C 2.498 179.139 176.600 0.069 0.000 1.052 31 K CA 3.492 59.768 56.287 -0.018 0.000 0.945 31 K CB 0.005 32.407 32.500 -0.165 0.000 0.722 31 K HN -0.239 8.457 8.250 0.012 -0.439 0.443 32 T N 2.094 116.724 114.554 0.126 0.000 2.812 32 T HA -0.159 nan 4.350 nan 0.000 0.264 32 T C 1.582 176.244 174.700 -0.064 0.000 1.042 32 T CA 4.428 66.607 62.100 0.131 0.000 1.140 32 T CB -0.449 68.456 68.868 0.061 0.000 0.870 32 T HN -0.128 8.449 8.240 0.101 -0.276 0.445 33 A N 1.260 124.088 122.820 0.012 0.000 1.902 33 A HA -0.263 nan 4.320 nan 0.000 0.217 33 A C 1.640 179.264 177.584 0.066 0.000 1.181 33 A CA 3.372 55.445 52.037 0.060 0.000 0.623 33 A CB -0.798 18.262 19.000 0.101 0.000 0.818 33 A HN 0.204 8.389 8.150 0.059 0.000 0.443 34 E N -1.662 118.568 120.200 0.050 0.000 2.110 34 E HA -0.351 nan 4.350 nan 0.000 0.193 34 E C 1.985 178.559 176.600 -0.044 0.000 0.988 34 E CA 2.510 58.923 56.400 0.022 0.000 0.804 34 E CB -0.246 29.482 29.700 0.048 0.000 0.745 34 E HN 0.091 8.486 8.360 0.058 0.000 0.458 35 N N -0.113 118.556 118.700 -0.051 0.000 2.058 35 N HA -0.294 nan 4.740 nan 0.000 0.191 35 N C 1.891 177.359 175.510 -0.071 0.000 1.037 35 N CA 3.224 56.170 53.050 -0.173 0.000 0.848 35 N CB -0.032 38.378 38.487 -0.128 0.000 1.021 35 N HN -0.613 7.778 8.380 0.020 0.000 0.422 36 F N 0.939 120.809 119.950 -0.134 0.000 2.146 36 F HA -0.306 nan 4.527 nan 0.000 0.298 36 F C 1.585 177.365 175.800 -0.034 0.000 1.096 36 F CA 3.501 61.480 58.000 -0.035 0.000 1.275 36 F CB 0.380 39.347 39.000 -0.056 0.000 1.008 36 F HN -0.437 7.923 8.300 0.100 0.000 0.480 37 R N -0.397 120.171 120.500 0.114 0.000 2.080 37 R HA -0.506 nan 4.340 nan 0.000 0.236 37 R C 2.013 178.232 176.300 -0.135 0.000 1.137 37 R CA 3.690 59.798 56.100 0.013 0.000 0.943 37 R CB -0.093 30.224 30.300 0.029 0.000 0.846 37 R HN 0.257 8.623 8.270 0.159 0.000 0.431 38 A N -1.340 121.365 122.820 -0.191 0.000 1.969 38 A HA -0.170 nan 4.320 nan 0.000 0.218 38 A C 2.412 179.743 177.584 -0.420 0.000 1.169 38 A CA 2.883 54.750 52.037 -0.283 0.000 0.635 38 A CB -0.744 18.068 19.000 -0.313 0.000 0.810 38 A HN 0.096 8.149 8.150 -0.161 0.000 0.445 39 L N -2.666 118.257 121.223 -0.501 0.000 2.217 39 L HA -0.392 nan 4.340 nan 0.000 0.211 39 L C 2.161 178.626 176.870 -0.674 0.000 1.107 39 L CA 2.828 57.212 54.840 -0.758 0.000 0.783 39 L CB -0.376 41.072 42.059 -1.019 0.000 0.919 39 L HN -0.069 7.914 8.230 -0.411 0.000 0.442 40 S N -0.903 114.550 115.700 -0.413 0.000 2.395 40 S HA -0.306 nan 4.470 nan 0.000 0.225 40 S C 1.088 175.560 174.600 -0.214 0.000 1.027 40 S CA 3.510 61.591 58.200 -0.198 0.000 0.965 40 S CB 0.295 63.418 63.200 -0.127 0.000 0.812 40 S HN -0.001 7.986 8.310 -0.397 0.085 0.482 41 T N -5.701 108.720 114.554 -0.221 0.000 2.904 41 T HA 0.056 nan 4.350 nan 0.000 0.267 41 T C 1.511 176.083 174.700 -0.213 0.000 1.059 41 T CA 0.830 62.823 62.100 -0.178 0.000 1.137 41 T CB 0.539 69.319 68.868 -0.146 0.000 0.879 41 T HN -0.436 7.663 8.240 -0.235 0.000 0.467 42 G N 1.782 110.394 108.800 -0.314 0.000 2.143 42 G HA2 -0.326 nan 3.960 nan 0.000 0.249 42 G HA3 -0.326 nan 3.960 nan 0.000 0.249 42 G C 0.545 175.250 174.900 -0.325 0.000 0.981 42 G CA 0.483 45.369 45.100 -0.358 0.000 0.665 42 G HN 0.209 8.281 8.290 -0.362 0.000 0.528 43 E N 0.212 120.237 120.200 -0.293 0.000 2.265 43 E HA -0.234 nan 4.350 nan 0.000 0.196 43 E C 0.789 177.232 176.600 -0.262 0.000 0.996 43 E CA 2.172 58.434 56.400 -0.231 0.000 0.832 43 E CB -0.453 29.134 29.700 -0.188 0.000 0.756 43 E HN -0.460 7.681 8.360 -0.296 0.041 0.491 44 K N -3.076 117.074 120.400 -0.417 0.000 2.458 44 K HA 0.064 nan 4.320 nan 0.000 0.194 44 K C 0.577 177.015 176.600 -0.270 0.000 1.024 44 K CA -1.277 54.776 56.287 -0.390 0.000 1.108 44 K CB -0.496 31.627 32.500 -0.628 0.000 0.846 44 K HN -0.088 7.794 8.250 -0.555 0.035 0.518 45 G N -0.447 108.205 108.800 -0.246 0.000 2.141 45 G HA2 -0.263 nan 3.960 nan 0.000 0.231 45 G HA3 -0.263 nan 3.960 nan 0.000 0.231 45 G C -1.393 173.530 174.900 0.037 0.000 0.984 45 G CA 0.343 45.407 45.100 -0.060 0.000 0.660 45 G HN 0.118 8.051 8.290 -0.299 0.178 0.525 46 F N -5.765 114.029 119.950 -0.260 0.000 2.719 46 F HA 0.337 nan 4.527 nan 0.000 0.309 46 F C -2.370 173.044 175.800 -0.644 0.000 1.138 46 F CA -2.144 55.611 58.000 -0.409 0.000 0.943 46 F CB 1.109 39.903 39.000 -0.344 0.000 1.304 46 F HN -1.107 6.754 8.300 -0.656 0.046 0.445 47 G N -1.559 106.707 108.800 -0.889 0.000 2.336 47 G HA2 -0.075 nan 3.960 nan 0.000 0.286 47 G HA3 -0.075 nan 3.960 nan 0.000 0.286 47 G C -1.630 172.781 174.900 -0.814 0.000 1.269 47 G CA 0.323 44.815 45.100 -1.014 0.000 0.873 47 G HN -0.517 7.220 8.290 -0.920 0.000 0.494 48 Y N -2.315 117.759 120.300 -0.376 0.000 2.517 48 Y HA -0.059 nan 4.550 nan 0.000 0.281 48 Y C 0.401 176.170 175.900 -0.217 0.000 1.125 48 Y CA -0.320 57.642 58.100 -0.230 0.000 1.283 48 Y CB 1.050 39.331 38.460 -0.299 0.000 1.042 48 Y HN 0.084 8.044 8.280 -0.532 0.000 0.547 49 K N 0.694 121.045 120.400 -0.082 0.000 2.453 49 K HA -0.432 nan 4.320 nan 0.000 0.280 49 K C 0.778 177.366 176.600 -0.020 0.000 1.045 49 K CA 2.102 58.349 56.287 -0.066 0.000 1.059 49 K CB -0.471 31.984 32.500 -0.074 0.000 0.901 49 K HN -0.384 7.776 8.250 -0.151 0.000 0.475 50 G N 6.041 114.839 108.800 -0.003 0.000 2.213 50 G HA2 -0.357 nan 3.960 nan 0.000 0.236 50 G HA3 -0.357 nan 3.960 nan 0.000 0.236 50 G C -0.518 174.418 174.900 0.059 0.000 0.991 50 G CA 0.106 45.221 45.100 0.025 0.000 0.629 50 G HN 0.872 9.150 8.290 -0.020 0.000 0.517 51 S N 0.992 116.745 115.700 0.089 0.000 2.661 51 S HA 0.381 nan 4.470 nan 0.000 0.265 51 S C -0.689 173.961 174.600 0.082 0.000 1.225 51 S CA -0.227 58.070 58.200 0.162 0.000 0.986 51 S CB 2.086 65.429 63.200 0.238 0.000 1.008 51 S HN -0.064 8.222 8.310 0.058 0.059 0.565 52 C N -3.835 115.532 119.300 0.112 0.000 2.719 52 C HA 0.888 nan 4.460 nan 0.000 0.327 52 C C -0.497 174.512 174.990 0.031 0.000 1.238 52 C CA -2.875 56.211 59.018 0.113 0.000 1.727 52 C CB 3.389 31.217 27.740 0.146 0.000 2.256 52 C HN 0.139 8.484 8.230 0.192 0.000 0.489 53 F N 1.543 121.539 119.950 0.077 0.000 2.413 53 F HA 0.102 nan 4.527 nan 0.000 0.359 53 F C 0.436 176.265 175.800 0.048 0.000 1.122 53 F CA -0.233 57.785 58.000 0.029 0.000 1.160 53 F CB -0.071 38.942 39.000 0.022 0.000 1.146 53 F HN 0.181 8.777 8.300 0.493 0.000 0.514 54 H N 2.627 121.749 119.070 0.086 0.000 2.535 54 H HA -0.016 nan 4.556 nan 0.000 0.273 54 H C -0.346 175.029 175.328 0.078 0.000 0.983 54 H CA 0.404 56.496 56.048 0.074 0.000 1.238 54 H CB 0.954 30.734 29.762 0.030 0.000 1.412 54 H HN -0.098 8.228 8.280 0.076 0.000 0.562 55 R N -0.783 119.572 120.500 -0.242 0.000 2.512 55 R HA 0.341 nan 4.340 nan 0.000 0.291 55 R C -2.801 173.455 176.300 -0.074 0.000 1.097 55 R CA -0.244 55.768 56.100 -0.146 0.000 0.940 55 R CB 2.907 33.045 30.300 -0.270 0.000 1.198 55 R HN -0.896 7.167 8.270 -0.280 0.039 0.429 56 I N 7.434 128.012 120.570 0.014 0.000 2.447 56 I HA 0.596 nan 4.170 nan 0.000 0.287 56 I C -1.839 174.310 176.117 0.053 0.000 1.023 56 I CA -0.840 60.478 61.300 0.029 0.000 1.083 56 I CB 3.367 41.404 38.000 0.060 0.000 1.245 56 I HN 0.850 8.977 8.210 0.039 0.106 0.434 57 I N 7.174 127.787 120.570 0.072 0.000 2.382 57 I HA 0.387 nan 4.170 nan 0.000 0.285 57 I C -2.427 173.775 176.117 0.140 0.000 1.007 57 I CA -3.404 57.980 61.300 0.141 0.000 1.142 57 I CB 2.009 40.182 38.000 0.289 0.000 1.289 57 I HN 0.674 8.903 8.210 0.031 0.000 0.453 58 P HA -0.143 nan 4.420 nan 0.000 0.265 58 P C -0.159 177.206 177.300 0.108 0.000 1.193 58 P CA 1.036 64.178 63.100 0.070 0.000 0.765 58 P CB -0.078 31.640 31.700 0.030 0.000 0.823 59 G N 2.447 111.312 108.800 0.109 0.000 2.184 59 G HA2 -0.418 nan 3.960 nan 0.000 0.264 59 G HA3 -0.418 nan 3.960 nan 0.000 0.264 59 G C -1.184 173.871 174.900 0.258 0.000 0.975 59 G CA 0.675 45.859 45.100 0.140 0.000 0.642 59 G HN 0.727 9.432 8.290 0.079 -0.367 0.536 60 F N 0.964 120.959 119.950 0.075 0.000 2.102 60 F HA 0.552 nan 4.527 nan 0.000 0.245 60 F C -2.314 173.541 175.800 0.092 0.000 1.049 60 F CA -0.236 57.827 58.000 0.104 0.000 1.227 60 F CB 2.159 41.215 39.000 0.094 0.000 1.527 60 F HN -0.311 8.081 8.300 0.255 0.060 0.624 61 M N -7.501 111.991 119.600 -0.180 0.000 2.853 61 M HA 0.296 nan 4.480 nan 0.000 0.273 61 M C -2.862 173.355 176.300 -0.138 0.000 1.128 61 M CA -0.738 54.420 55.300 -0.236 0.000 0.814 61 M CB 2.696 34.995 32.600 -0.502 0.000 1.667 61 M HN -0.292 7.982 8.290 -0.027 0.000 0.519 62 C N -0.235 119.055 119.300 -0.016 0.000 2.351 62 C HA 0.759 nan 4.460 nan 0.000 0.326 62 C C -1.366 173.708 174.990 0.139 0.000 1.272 62 C CA -1.267 57.782 59.018 0.052 0.000 1.650 62 C CB 0.370 28.115 27.740 0.009 0.000 2.257 62 C HN 0.459 8.715 8.230 0.043 0.000 0.505 63 Q N 4.390 124.204 119.800 0.024 0.000 2.316 63 Q HA 0.807 nan 4.340 nan 0.000 0.264 63 Q C -1.557 174.246 176.000 -0.329 0.000 0.987 63 Q CA -1.512 54.184 55.803 -0.178 0.000 0.852 63 Q CB 3.474 32.008 28.738 -0.339 0.000 1.287 63 Q HN 0.836 9.093 8.270 -0.021 0.000 0.448 64 G N 1.773 110.135 108.800 -0.730 0.000 2.911 64 G HA2 0.637 nan 3.960 nan 0.000 0.299 64 G HA3 0.637 nan 3.960 nan 0.000 0.299 64 G C -1.951 172.504 174.900 -0.741 0.000 1.283 64 G CA -0.793 43.783 45.100 -0.873 0.000 0.805 64 G HN 0.418 8.129 8.290 -0.966 0.000 0.548 65 G N -2.514 106.070 108.800 -0.361 0.000 2.213 65 G HA2 -0.431 nan 3.960 nan 0.000 0.236 65 G HA3 -0.431 nan 3.960 nan 0.000 0.236 65 G C -1.228 173.803 174.900 0.218 0.000 0.991 65 G CA 0.359 45.595 45.100 0.226 0.000 0.629 65 G HN 0.326 8.377 8.290 -0.398 0.000 0.517 66 D N 2.345 122.738 120.400 -0.012 0.000 2.470 66 D HA 0.102 nan 4.640 nan 0.000 0.226 66 D C 0.375 176.511 176.300 -0.274 0.000 1.196 66 D CA -1.902 51.965 54.000 -0.223 0.000 0.979 66 D CB -1.250 39.350 40.800 -0.332 0.000 1.059 66 D HN -0.118 8.184 8.370 -0.013 0.060 0.515 67 F N 1.649 121.533 119.950 -0.111 0.000 2.780 67 F HA 0.166 nan 4.527 nan 0.000 0.299 67 F C -0.015 175.581 175.800 -0.341 0.000 1.146 67 F CA 0.200 58.105 58.000 -0.158 0.000 1.428 67 F CB -0.662 38.369 39.000 0.051 0.000 1.115 67 F HN -0.413 7.580 8.300 -0.450 0.037 0.583 68 T N -3.167 111.104 114.554 -0.472 0.000 3.033 68 T HA 0.082 nan 4.350 nan 0.000 0.248 68 T C 1.571 176.095 174.700 -0.294 0.000 1.040 68 T CA 1.109 63.044 62.100 -0.274 0.000 1.133 68 T CB 0.332 69.037 68.868 -0.271 0.000 0.895 68 T HN -0.375 7.615 8.240 -0.641 -0.135 0.465 69 R N -1.289 118.968 120.500 -0.406 0.000 2.469 69 R HA 0.268 nan 4.340 nan 0.000 0.250 69 R C -0.040 176.144 176.300 -0.193 0.000 0.909 69 R CA -1.094 54.875 56.100 -0.219 0.000 1.050 69 R CB 1.714 31.909 30.300 -0.175 0.000 1.256 69 R HN -0.054 8.315 8.270 -0.481 -0.388 0.550 70 H N -2.985 116.021 119.070 -0.107 0.000 3.010 70 H HA -0.216 nan 4.556 nan 0.000 0.272 70 H C -0.461 174.771 175.328 -0.161 0.000 1.151 70 H CA 1.817 57.810 56.048 -0.092 0.000 1.159 70 H CB -1.901 27.848 29.762 -0.022 0.000 1.295 70 H HN -0.334 7.818 8.280 -0.666 -0.272 0.344 71 N N -3.495 115.049 118.700 -0.259 0.000 2.082 71 N HA 0.044 nan 4.740 nan 0.000 0.228 71 N C 0.357 175.554 175.510 -0.522 0.000 1.341 71 N CA -0.430 52.456 53.050 -0.273 0.000 0.873 71 N CB 1.017 39.451 38.487 -0.088 0.000 1.137 71 N HN -0.371 7.962 8.380 -0.294 -0.129 0.505 72 G N -1.020 107.326 108.800 -0.756 0.000 2.179 72 G HA2 -0.258 nan 3.960 nan 0.000 0.220 72 G HA3 -0.258 nan 3.960 nan 0.000 0.220 72 G C -0.006 174.777 174.900 -0.196 0.000 0.990 72 G CA 0.438 45.240 45.100 -0.496 0.000 0.646 72 G HN 0.268 8.472 8.290 -0.658 -0.309 0.517 73 T N -2.655 111.788 114.554 -0.185 0.000 3.105 73 T HA 0.254 nan 4.350 nan 0.000 0.253 73 T C -0.044 174.578 174.700 -0.129 0.000 1.047 73 T CA -0.728 61.304 62.100 -0.114 0.000 0.944 73 T CB 0.444 69.263 68.868 -0.082 0.000 1.016 73 T HN -0.143 8.294 8.240 -0.229 -0.334 0.544 74 G N 1.372 110.058 108.800 -0.189 0.000 3.195 74 G HA2 0.458 nan 3.960 nan 0.000 0.217 74 G HA3 0.458 nan 3.960 nan 0.000 0.217 74 G C -1.457 173.277 174.900 -0.276 0.000 1.166 74 G CA -0.798 44.171 45.100 -0.219 0.000 0.812 74 G HN -0.591 7.853 8.290 -0.232 -0.293 0.617 75 G N -1.584 106.948 108.800 -0.447 0.000 2.612 75 G HA2 -0.200 nan 3.960 nan 0.000 0.686 75 G HA3 -0.200 nan 3.960 nan 0.000 0.686 75 G C -2.467 172.187 174.900 -0.409 0.000 1.274 75 G CA -0.448 44.247 45.100 -0.675 0.000 0.849 75 G HN -0.282 7.751 8.290 -0.429 0.000 0.595 76 K N -2.102 118.115 120.400 -0.305 0.000 2.575 76 K HA 0.512 nan 4.320 nan 0.000 0.279 76 K C -1.537 175.185 176.600 0.203 0.000 0.969 76 K CA -1.257 55.017 56.287 -0.021 0.000 0.868 76 K CB 3.309 35.756 32.500 -0.088 0.000 1.457 76 K HN -0.346 7.652 8.250 -0.419 0.000 0.426 77 S N -1.101 114.725 115.700 0.210 0.000 2.713 77 S HA 0.498 nan 4.470 nan 0.000 0.283 77 S C 1.930 176.587 174.600 0.094 0.000 1.161 77 S CA -1.115 57.200 58.200 0.191 0.000 0.999 77 S CB 3.319 66.683 63.200 0.273 0.000 1.039 77 S HN 0.265 8.677 8.310 0.170 0.000 0.548 78 I N -5.020 115.427 120.570 -0.206 0.000 3.083 78 I HA -0.175 nan 4.170 nan 0.000 0.273 78 I C -0.379 175.499 176.117 -0.399 0.000 1.297 78 I CA 2.336 63.462 61.300 -0.289 0.000 1.452 78 I CB -0.468 37.176 38.000 -0.593 0.000 1.078 78 I HN 0.615 8.979 8.210 -0.344 -0.361 0.484 79 Y N -1.888 118.380 120.300 -0.054 0.000 2.458 79 Y HA 0.115 nan 4.550 nan 0.000 0.254 79 Y C 0.107 176.011 175.900 0.008 0.000 1.120 79 Y CA -1.169 56.891 58.100 -0.067 0.000 1.282 79 Y CB 1.016 39.368 38.460 -0.178 0.000 1.109 79 Y HN -0.682 7.339 8.280 -0.310 0.073 0.526 80 G N -1.548 107.332 108.800 0.133 0.000 2.302 80 G HA2 -0.118 nan 3.960 nan 0.000 0.264 80 G HA3 -0.118 nan 3.960 nan 0.000 0.264 80 G C -1.441 173.522 174.900 0.104 0.000 1.335 80 G CA -0.486 44.675 45.100 0.101 0.000 0.982 80 G HN -0.912 7.332 8.290 0.105 0.109 0.473 81 E N 0.594 120.839 120.200 0.074 0.000 2.065 81 E HA -0.346 nan 4.350 nan 0.000 0.201 81 E C -0.817 175.845 176.600 0.104 0.000 1.016 81 E CA 2.716 59.150 56.400 0.057 0.000 0.818 81 E CB 0.193 29.918 29.700 0.040 0.000 0.749 81 E HN 0.417 8.815 8.360 0.063 0.000 0.453 82 K N -6.992 113.503 120.400 0.158 0.000 2.555 82 K HA 0.341 nan 4.320 nan 0.000 0.279 82 K C -1.883 174.913 176.600 0.327 0.000 0.986 82 K CA -1.503 54.902 56.287 0.197 0.000 0.880 82 K CB 2.843 35.397 32.500 0.090 0.000 1.474 82 K HN -0.751 7.577 8.250 0.159 0.018 0.433 83 F N -4.776 115.221 119.950 0.078 0.000 2.662 83 F HA 0.392 nan 4.527 nan 0.000 0.312 83 F C -1.971 173.840 175.800 0.017 0.000 1.113 83 F CA -2.179 55.850 58.000 0.049 0.000 0.951 83 F CB 2.724 41.772 39.000 0.080 0.000 1.344 83 F HN 0.378 8.751 8.300 0.121 0.000 0.462 84 E N -2.109 118.133 120.200 0.070 0.000 2.436 84 E HA -0.269 nan 4.350 nan 0.000 0.262 84 E C -0.668 175.821 176.600 -0.185 0.000 1.063 84 E CA 0.104 56.478 56.400 -0.044 0.000 0.944 84 E CB 0.075 29.784 29.700 0.014 0.000 0.950 84 E HN 0.068 8.554 8.360 0.210 0.000 0.444 85 D N 3.192 123.489 120.400 -0.172 0.000 2.342 85 D HA -0.042 nan 4.640 nan 0.000 0.260 85 D C -0.504 175.619 176.300 -0.295 0.000 1.278 85 D CA 1.016 54.856 54.000 -0.266 0.000 0.910 85 D CB -0.647 40.046 40.800 -0.178 0.000 1.079 85 D HN 0.039 8.723 8.370 -0.100 -0.375 0.496 86 E N 5.611 125.661 120.200 -0.250 0.000 2.049 86 E HA -0.326 nan 4.350 nan 0.000 0.198 86 E C -1.132 175.321 176.600 -0.245 0.000 1.007 86 E CA 2.593 58.893 56.400 -0.167 0.000 0.809 86 E CB 0.781 30.438 29.700 -0.070 0.000 0.749 86 E HN 0.482 8.705 8.360 -0.228 0.000 0.450 87 N N -4.887 113.561 118.700 -0.421 0.000 3.533 87 N HA -0.060 nan 4.740 nan 0.000 0.229 87 N C -1.728 173.427 175.510 -0.592 0.000 1.418 87 N CA -0.326 52.492 53.050 -0.386 0.000 0.880 87 N CB 1.265 39.667 38.487 -0.141 0.000 1.415 87 N HN -0.453 7.616 8.380 -0.519 0.000 0.491 88 F N -1.543 118.419 119.950 0.019 0.000 2.879 88 F HA 0.354 nan 4.527 nan 0.000 0.354 88 F C 0.309 176.112 175.800 0.005 0.000 1.291 88 F CA -2.044 55.969 58.000 0.021 0.000 1.238 88 F CB -0.412 38.607 39.000 0.032 0.000 1.005 88 F HN 0.069 8.391 8.300 0.035 0.000 0.508 89 I N 1.968 122.585 120.570 0.079 0.000 2.163 89 I HA -0.410 nan 4.170 nan 0.000 0.243 89 I C 0.188 176.316 176.117 0.019 0.000 1.085 89 I CA 4.536 65.858 61.300 0.037 0.000 1.347 89 I CB 0.165 38.161 38.000 -0.007 0.000 1.044 89 I HN -0.210 8.247 8.210 0.016 -0.238 0.408 90 L N -3.123 118.101 121.223 0.001 0.000 2.399 90 L HA -0.046 nan 4.340 nan 0.000 0.266 90 L C -1.284 175.560 176.870 -0.044 0.000 1.114 90 L CA -0.229 54.580 54.840 -0.051 0.000 0.804 90 L CB 0.497 42.507 42.059 -0.081 0.000 1.146 90 L HN -0.153 8.088 8.230 0.018 0.000 0.451 91 K N -1.364 118.993 120.400 -0.073 0.000 2.238 91 K HA 0.315 nan 4.320 nan 0.000 0.239 91 K C -0.674 175.845 176.600 -0.135 0.000 0.987 91 K CA -2.331 53.922 56.287 -0.055 0.000 0.857 91 K CB 2.479 34.986 32.500 0.011 0.000 1.154 91 K HN 0.007 8.208 8.250 -0.082 0.000 0.439 92 H N 2.059 121.126 119.070 -0.005 0.000 2.982 92 H HA 0.157 nan 4.556 nan 0.000 0.261 92 H C 0.423 175.735 175.328 -0.028 0.000 1.603 92 H CA -0.144 55.886 56.048 -0.031 0.000 1.398 92 H CB -1.673 28.053 29.762 -0.060 0.000 1.693 92 H HN 0.384 9.100 8.280 0.176 -0.330 0.535 93 T N -1.738 112.840 114.554 0.040 0.000 3.100 93 T HA 0.083 nan 4.350 nan 0.000 0.253 93 T C -0.192 174.532 174.700 0.040 0.000 1.118 93 T CA 0.099 62.219 62.100 0.033 0.000 1.058 93 T CB 0.194 69.066 68.868 0.007 0.000 0.953 93 T HN -0.093 8.129 8.240 -0.001 0.017 0.515 94 G N 0.506 109.333 108.800 0.046 0.000 2.315 94 G HA2 0.048 nan 3.960 nan 0.000 0.294 94 G HA3 0.048 nan 3.960 nan 0.000 0.294 94 G C -3.590 171.339 174.900 0.049 0.000 1.300 94 G CA -0.441 44.688 45.100 0.048 0.000 0.843 94 G HN -0.730 7.553 8.290 0.050 0.037 0.527 95 P HA -0.057 nan 4.420 nan 0.000 0.267 95 P C 0.135 177.454 177.300 0.033 0.000 1.200 95 P CA 0.729 63.857 63.100 0.047 0.000 0.772 95 P CB -0.112 31.614 31.700 0.043 0.000 0.855 96 G N 0.751 109.571 108.800 0.032 0.000 2.241 96 G HA2 -0.446 nan 3.960 nan 0.000 0.244 96 G HA3 -0.446 nan 3.960 nan 0.000 0.244 96 G C -0.285 174.609 174.900 -0.010 0.000 0.998 96 G CA 0.137 45.252 45.100 0.024 0.000 0.621 96 G HN 0.823 9.138 8.290 0.043 0.000 0.519 97 I N 2.920 123.469 120.570 -0.035 0.000 2.648 97 I HA -0.020 nan 4.170 nan 0.000 0.284 97 I C -1.445 174.512 176.117 -0.268 0.000 1.153 97 I CA 0.031 61.256 61.300 -0.125 0.000 1.426 97 I CB -0.746 37.203 38.000 -0.084 0.000 1.381 97 I HN -0.663 7.477 8.210 -0.003 0.068 0.571 98 L N 8.180 129.099 121.223 -0.506 0.000 2.307 98 L HA 0.703 nan 4.340 nan 0.000 0.284 98 L C -2.060 174.194 176.870 -1.027 0.000 1.023 98 L CA -1.295 53.044 54.840 -0.834 0.000 0.810 98 L CB 2.608 43.935 42.059 -1.219 0.000 1.231 98 L HN 0.216 8.058 8.230 -0.494 0.092 0.423 99 S N 3.992 119.161 115.700 -0.883 0.000 2.618 99 S HA 0.691 nan 4.470 nan 0.000 0.277 99 S C -1.954 172.621 174.600 -0.043 0.000 1.138 99 S CA -1.617 56.267 58.200 -0.526 0.000 0.844 99 S CB 2.324 65.069 63.200 -0.758 0.000 1.127 99 S HN 0.390 8.196 8.310 -0.840 0.000 0.474 100 M N 1.661 121.488 119.600 0.378 0.000 2.180 100 M HA 0.286 nan 4.480 nan 0.000 0.358 100 M C -0.994 175.702 176.300 0.660 0.000 1.233 100 M CA -2.353 53.235 55.300 0.481 0.000 1.114 100 M CB 0.043 32.815 32.600 0.288 0.000 1.594 100 M HN 0.341 8.862 8.290 0.386 0.000 0.467 101 A N 3.775 126.960 122.820 0.610 0.000 2.304 101 A HA 0.109 nan 4.320 nan 0.000 0.271 101 A C -2.639 175.164 177.584 0.365 0.000 1.091 101 A CA -0.171 52.195 52.037 0.548 0.000 0.812 101 A CB 0.910 20.116 19.000 0.342 0.000 1.056 101 A HN 0.182 8.532 8.150 0.518 0.110 0.489 102 N N -3.032 115.846 118.700 0.298 0.000 3.106 102 N HA 0.066 nan 4.740 nan 0.000 0.253 102 N C -1.735 173.843 175.510 0.113 0.000 1.506 102 N CA -0.315 52.819 53.050 0.139 0.000 0.876 102 N CB 2.257 40.769 38.487 0.041 0.000 1.452 102 N HN -0.555 8.041 8.380 0.359 0.000 0.542 103 A N -1.218 121.638 122.820 0.060 0.000 2.985 103 A HA 0.380 nan 4.320 nan 0.000 0.303 103 A C -0.920 176.682 177.584 0.031 0.000 1.048 103 A CA -0.553 51.515 52.037 0.052 0.000 1.016 103 A CB -0.016 19.006 19.000 0.037 0.000 1.118 103 A HN 0.210 8.384 8.150 0.039 0.000 0.529 104 G N 0.025 108.835 108.800 0.017 0.000 2.434 104 G HA2 -0.171 nan 3.960 nan 0.000 0.671 104 G HA3 -0.171 nan 3.960 nan 0.000 0.671 104 G C -3.239 171.655 174.900 -0.009 0.000 1.280 104 G CA -0.532 44.569 45.100 0.003 0.000 0.975 104 G HN -0.287 8.259 8.290 0.013 -0.248 0.510 105 P HA -0.174 nan 4.420 nan 0.000 0.267 105 P C -1.143 176.162 177.300 0.008 0.000 1.205 105 P CA 0.308 63.420 63.100 0.021 0.000 0.765 105 P CB -0.480 31.240 31.700 0.034 0.000 0.828 106 N N 1.046 119.742 118.700 -0.006 0.000 2.758 106 N HA -0.421 nan 4.740 nan 0.000 0.248 106 N C -0.483 175.000 175.510 -0.046 0.000 1.076 106 N CA 1.162 54.188 53.050 -0.041 0.000 0.696 106 N CB -1.668 36.813 38.487 -0.010 0.000 0.979 106 N HN 0.332 9.027 8.380 0.007 -0.311 0.550 107 T N -6.695 107.825 114.554 -0.056 0.000 3.331 107 T HA 0.176 nan 4.350 nan 0.000 0.282 107 T C -0.193 174.476 174.700 -0.051 0.000 1.010 107 T CA -1.530 60.553 62.100 -0.029 0.000 0.928 107 T CB 0.130 68.998 68.868 0.000 0.000 1.154 107 T HN -0.238 7.964 8.240 -0.064 0.000 0.516 108 N N 1.945 120.533 118.700 -0.186 0.000 2.492 108 N HA 0.058 nan 4.740 nan 0.000 0.260 108 N C -0.515 174.980 175.510 -0.024 0.000 1.215 108 N CA 1.672 54.566 53.050 -0.261 0.000 0.923 108 N CB 1.161 39.117 38.487 -0.885 0.000 1.092 108 N HN -0.605 7.555 8.380 -0.264 0.062 0.448 109 G N 1.071 109.959 108.800 0.148 0.000 2.825 109 G HA2 0.342 nan 3.960 nan 0.000 0.191 109 G HA3 0.342 nan 3.960 nan 0.000 0.191 109 G C -1.783 173.320 174.900 0.338 0.000 1.708 109 G CA 0.623 45.877 45.100 0.257 0.000 0.813 109 G HN 0.431 8.802 8.290 0.136 0.000 0.799 110 S N -1.196 114.672 115.700 0.279 0.000 2.628 110 S HA 0.058 nan 4.470 nan 0.000 0.246 110 S C 0.312 175.267 174.600 0.592 0.000 1.062 110 S CA 0.074 58.545 58.200 0.451 0.000 1.028 110 S CB 2.013 65.467 63.200 0.423 0.000 0.985 110 S HN 0.106 8.519 8.310 0.171 0.000 0.551 111 Q N 1.754 121.774 119.800 0.367 0.000 2.352 111 Q HA 0.284 nan 4.340 nan 0.000 0.260 111 Q C -0.604 175.660 176.000 0.441 0.000 0.976 111 Q CA 0.742 56.731 55.803 0.310 0.000 0.881 111 Q CB 1.161 30.003 28.738 0.173 0.000 1.235 111 Q HN -0.258 8.159 8.270 0.245 0.000 0.419 112 F N -1.338 118.806 119.950 0.323 0.000 2.692 112 F HA 0.997 nan 4.527 nan 0.000 0.320 112 F C -2.588 173.432 175.800 0.366 0.000 1.123 112 F CA -2.498 55.716 58.000 0.357 0.000 0.961 112 F CB 3.480 42.715 39.000 0.391 0.000 1.383 112 F HN 0.197 8.299 8.300 -0.331 0.000 0.483 113 F N -5.974 114.075 119.950 0.166 0.000 2.613 113 F HA 0.846 nan 4.527 nan 0.000 0.310 113 F C -2.452 173.427 175.800 0.131 0.000 1.085 113 F CA -2.203 55.810 58.000 0.021 0.000 0.945 113 F CB 3.267 42.191 39.000 -0.127 0.000 1.298 113 F HN 0.473 8.879 8.300 0.177 0.000 0.455 114 I N -0.093 120.653 120.570 0.293 0.000 2.355 114 I HA 0.429 nan 4.170 nan 0.000 0.288 114 I C -0.541 175.663 176.117 0.145 0.000 0.999 114 I CA -1.717 59.685 61.300 0.170 0.000 1.163 114 I CB 1.386 39.554 38.000 0.280 0.000 1.316 114 I HN 0.470 8.876 8.210 0.328 0.000 0.454 115 C N 9.688 129.049 119.300 0.101 0.000 2.632 115 C HA 0.041 nan 4.460 nan 0.000 0.415 115 C C 1.232 176.270 174.990 0.079 0.000 1.332 115 C CA 0.941 60.025 59.018 0.111 0.000 1.874 115 C CB -0.978 26.831 27.740 0.115 0.000 2.596 115 C HN 0.805 9.044 8.230 0.015 0.000 0.590 116 T N 0.137 114.739 114.554 0.081 0.000 3.134 116 T HA 0.251 nan 4.350 nan 0.000 0.260 116 T C -0.950 173.809 174.700 0.099 0.000 1.027 116 T CA -0.474 61.672 62.100 0.077 0.000 0.913 116 T CB -0.140 68.766 68.868 0.065 0.000 1.046 116 T HN 0.600 8.770 8.240 0.077 0.117 0.553 117 A N 1.145 124.040 122.820 0.124 0.000 2.588 117 A HA 0.249 nan 4.320 nan 0.000 0.290 117 A C -2.696 174.956 177.584 0.113 0.000 1.136 117 A CA -0.927 51.192 52.037 0.137 0.000 0.681 117 A CB 2.051 21.177 19.000 0.209 0.000 1.282 117 A HN -0.741 7.415 8.150 0.127 0.070 0.421 118 K N -1.132 119.329 120.400 0.102 0.000 2.297 118 K HA 0.023 nan 4.320 nan 0.000 0.286 118 K C -0.634 175.963 176.600 -0.005 0.000 1.053 118 K CA 0.116 56.443 56.287 0.066 0.000 0.940 118 K CB 0.216 32.762 32.500 0.076 0.000 1.019 118 K HN 0.169 8.489 8.250 0.117 0.000 0.475 119 T N 2.969 117.423 114.554 -0.167 0.000 3.444 119 T HA 0.334 nan 4.350 nan 0.000 0.265 119 T C 0.672 174.936 174.700 -0.727 0.000 1.537 119 T CA -1.666 59.971 62.100 -0.771 0.000 1.530 119 T CB -0.805 67.642 68.868 -0.700 0.000 0.958 119 T HN 0.420 8.634 8.240 -0.043 0.000 0.684 120 E N 2.621 122.662 120.200 -0.265 0.000 2.268 120 E HA -0.241 nan 4.350 nan 0.000 0.195 120 E C 1.036 177.618 176.600 -0.031 0.000 0.995 120 E CA 2.508 58.870 56.400 -0.063 0.000 0.836 120 E CB -0.627 29.118 29.700 0.074 0.000 0.763 120 E HN 0.462 8.766 8.360 -0.093 0.000 0.491 121 W N -1.892 119.414 121.300 0.010 0.000 2.468 121 W HA -0.180 nan 4.660 nan 0.000 0.262 121 W C 0.549 177.064 176.519 -0.007 0.000 1.241 121 W CA 0.776 58.117 57.345 -0.007 0.000 1.232 121 W CB -0.796 28.644 29.460 -0.033 0.000 1.124 121 W HN -0.418 7.969 8.180 0.345 0.000 0.597 122 L N -2.194 118.732 121.223 -0.494 0.000 2.567 122 L HA -0.043 nan 4.340 nan 0.000 0.225 122 L C -0.113 176.727 176.870 -0.050 0.000 1.119 122 L CA -0.185 54.468 54.840 -0.311 0.000 0.871 122 L CB -0.608 41.030 42.059 -0.702 0.000 1.036 122 L HN -0.422 7.248 8.230 -0.858 0.045 0.459 123 D N 0.222 120.643 120.400 0.034 0.000 2.455 123 D HA -0.136 nan 4.640 nan 0.000 0.241 123 D C 0.950 177.250 176.300 0.002 0.000 1.138 123 D CA 2.250 56.353 54.000 0.172 0.000 0.877 123 D CB 0.040 40.920 40.800 0.134 0.000 1.187 123 D HN -0.496 7.690 8.370 -0.032 0.165 0.451 124 G N 2.519 111.249 108.800 -0.116 0.000 2.205 124 G HA2 -0.453 nan 3.960 nan 0.000 0.261 124 G HA3 -0.453 nan 3.960 nan 0.000 0.261 124 G C -0.020 174.308 174.900 -0.953 0.000 0.980 124 G CA 1.460 46.205 45.100 -0.590 0.000 0.632 124 G HN 0.690 9.011 8.290 0.050 0.000 0.533 125 K N -1.732 118.429 120.400 -0.398 0.000 2.425 125 K HA 0.169 nan 4.320 nan 0.000 0.201 125 K C -0.640 175.857 176.600 -0.170 0.000 1.128 125 K CA 0.273 56.383 56.287 -0.294 0.000 1.000 125 K CB 1.880 34.327 32.500 -0.090 0.000 0.961 125 K HN -0.453 7.664 8.250 -0.097 0.075 0.555 126 H N -0.767 118.489 119.070 0.309 0.000 2.609 126 H HA 0.133 nan 4.556 nan 0.000 0.344 126 H C -1.551 174.109 175.328 0.554 0.000 1.040 126 H CA -0.703 55.630 56.048 0.475 0.000 1.216 126 H CB 2.522 32.610 29.762 0.543 0.000 1.529 126 H HN -0.681 7.823 8.280 0.373 0.000 0.519 127 V N 4.735 124.933 119.914 0.475 0.000 2.470 127 V HA -0.058 nan 4.120 nan 0.000 0.276 127 V C -0.571 175.669 176.094 0.243 0.000 1.040 127 V CA 0.348 62.808 62.300 0.267 0.000 1.008 127 V CB 0.191 32.034 31.823 0.034 0.000 0.990 127 V HN 0.485 8.902 8.190 0.377 0.000 0.477 128 V N 6.556 126.529 119.914 0.099 0.000 2.546 128 V HA 0.353 nan 4.120 nan 0.000 0.284 128 V C -0.142 176.033 176.094 0.135 0.000 1.050 128 V CA 0.440 62.705 62.300 -0.058 0.000 0.981 128 V CB 0.055 31.736 31.823 -0.236 0.000 0.990 128 V HN 0.347 8.598 8.190 0.102 0.000 0.474 129 F N 1.104 121.009 119.950 -0.075 0.000 2.974 129 F HA 0.497 nan 4.527 nan 0.000 0.357 129 F C -1.835 173.811 175.800 -0.255 0.000 1.114 129 F CA -1.147 56.825 58.000 -0.046 0.000 1.099 129 F CB 2.638 41.573 39.000 -0.109 0.000 1.205 129 F HN 0.597 8.588 8.300 -0.514 0.000 0.535 130 G N -1.816 106.488 108.800 -0.827 0.000 2.606 130 G HA2 0.354 nan 3.960 nan 0.000 0.300 130 G HA3 0.354 nan 3.960 nan 0.000 0.300 130 G C -2.799 171.632 174.900 -0.781 0.000 1.360 130 G CA 0.447 44.866 45.100 -1.134 0.000 0.783 130 G HN -0.775 7.088 8.290 -0.711 0.000 0.484 131 K N -2.271 117.778 120.400 -0.584 0.000 2.557 131 K HA 0.513 nan 4.320 nan 0.000 0.257 131 K C -1.294 175.281 176.600 -0.042 0.000 0.933 131 K CA -1.589 54.580 56.287 -0.196 0.000 0.820 131 K CB 4.796 37.287 32.500 -0.016 0.000 1.330 131 K HN 0.191 8.071 8.250 -0.617 0.000 0.432 132 V N 5.467 125.401 119.914 0.034 0.000 2.540 132 V HA -0.128 nan 4.120 nan 0.000 0.297 132 V C -0.448 175.592 176.094 -0.090 0.000 1.024 132 V CA 1.687 63.946 62.300 -0.068 0.000 1.105 132 V CB -0.934 30.841 31.823 -0.080 0.000 0.938 132 V HN 0.304 8.402 8.190 0.032 0.112 0.482 133 K N 7.885 128.200 120.400 -0.141 0.000 2.157 133 K HA 0.072 nan 4.320 nan 0.000 0.207 133 K C 0.267 176.811 176.600 -0.094 0.000 1.030 133 K CA 0.746 56.981 56.287 -0.086 0.000 0.965 133 K CB 1.801 34.256 32.500 -0.075 0.000 0.877 133 K HN 0.684 8.679 8.250 -0.242 0.109 0.460 134 E N -2.484 117.637 120.200 -0.132 0.000 2.277 134 E HA 0.191 nan 4.350 nan 0.000 0.266 134 E C -0.676 175.842 176.600 -0.137 0.000 0.901 134 E CA -0.680 55.657 56.400 -0.104 0.000 0.782 134 E CB 2.166 31.818 29.700 -0.079 0.000 1.228 134 E HN -0.011 8.242 8.360 -0.178 0.000 0.424 135 G N 1.540 110.285 108.800 -0.091 0.000 2.142 135 G HA2 -0.316 nan 3.960 nan 0.000 0.225 135 G HA3 -0.316 nan 3.960 nan 0.000 0.225 135 G C 0.472 175.328 174.900 -0.073 0.000 1.015 135 G CA 0.539 45.590 45.100 -0.080 0.000 0.716 135 G HN 0.623 8.873 8.290 -0.067 0.000 0.508 136 M N 0.525 120.089 119.600 -0.061 0.000 2.279 136 M HA -0.236 nan 4.480 nan 0.000 0.264 136 M C 0.190 176.477 176.300 -0.021 0.000 1.062 136 M CA 1.190 56.467 55.300 -0.038 0.000 1.099 136 M CB -0.774 31.811 32.600 -0.025 0.000 1.394 136 M HN 0.147 8.402 8.290 -0.058 0.000 0.426 137 N N -1.656 117.032 118.700 -0.019 0.000 2.289 137 N HA -0.265 nan 4.740 nan 0.000 0.184 137 N C 2.155 177.662 175.510 -0.005 0.000 1.016 137 N CA 2.963 56.006 53.050 -0.011 0.000 0.872 137 N CB -1.258 37.224 38.487 -0.009 0.000 0.973 137 N HN 0.407 8.756 8.380 -0.024 0.017 0.433 138 I N -0.026 120.541 120.570 -0.004 0.000 2.353 138 I HA -0.237 nan 4.170 nan 0.000 0.248 138 I C 1.679 177.802 176.117 0.009 0.000 1.119 138 I CA 2.217 63.524 61.300 0.013 0.000 1.417 138 I CB -1.070 36.940 38.000 0.018 0.000 1.078 138 I HN -0.150 7.902 8.210 -0.016 0.149 0.421 139 V N 0.728 120.639 119.914 -0.006 0.000 2.358 139 V HA -0.495 nan 4.120 nan 0.000 0.246 139 V C 2.108 178.195 176.094 -0.012 0.000 1.047 139 V CA 4.971 67.264 62.300 -0.011 0.000 1.035 139 V CB -1.089 30.739 31.823 0.007 0.000 0.658 139 V HN -0.443 7.659 8.190 -0.013 0.080 0.452 140 E N -1.244 118.951 120.200 -0.009 0.000 2.153 140 E HA -0.400 nan 4.350 nan 0.000 0.194 140 E C 2.264 178.843 176.600 -0.036 0.000 0.988 140 E CA 2.964 59.354 56.400 -0.016 0.000 0.811 140 E CB -0.345 29.348 29.700 -0.012 0.000 0.746 140 E HN 0.066 8.421 8.360 -0.007 0.000 0.466 141 A N -0.941 121.867 122.820 -0.021 0.000 1.877 141 A HA -0.226 nan 4.320 nan 0.000 0.216 141 A C 2.418 179.988 177.584 -0.023 0.000 1.186 141 A CA 2.738 54.759 52.037 -0.027 0.000 0.620 141 A CB -0.603 18.421 19.000 0.039 0.000 0.822 141 A HN -0.361 7.714 8.150 -0.007 0.071 0.443 142 M N -1.220 118.416 119.600 0.061 0.000 2.144 142 M HA -0.507 nan 4.480 nan 0.000 0.260 142 M C 2.506 178.848 176.300 0.070 0.000 1.067 142 M CA 4.027 59.414 55.300 0.144 0.000 1.095 142 M CB -0.269 32.323 32.600 -0.013 0.000 1.365 142 M HN -0.007 8.306 8.290 0.038 0.000 0.406 143 E N -1.084 119.100 120.200 -0.026 0.000 2.147 143 E HA -0.404 nan 4.350 nan 0.000 0.199 143 E C 2.493 179.034 176.600 -0.099 0.000 1.005 143 E CA 3.074 59.452 56.400 -0.038 0.000 0.810 143 E CB -0.708 28.971 29.700 -0.034 0.000 0.736 143 E HN -0.253 8.090 8.360 -0.029 0.000 0.460 144 R N -2.783 117.561 120.500 -0.261 0.000 2.341 144 R HA -0.214 nan 4.340 nan 0.000 0.213 144 R C 2.228 178.230 176.300 -0.497 0.000 1.082 144 R CA 2.008 57.868 56.100 -0.401 0.000 1.017 144 R CB -0.193 29.793 30.300 -0.524 0.000 0.860 144 R HN -0.627 7.457 8.270 -0.269 0.024 0.473 145 F N -2.882 117.072 119.950 0.007 0.000 2.693 145 F HA 0.074 nan 4.527 nan 0.000 0.303 145 F C -0.435 175.376 175.800 0.020 0.000 1.097 145 F CA -0.316 57.692 58.000 0.014 0.000 1.330 145 F CB -0.379 38.630 39.000 0.014 0.000 1.067 145 F HN -0.391 7.739 8.300 -0.184 0.059 0.565 146 G N -1.171 107.692 108.800 0.105 0.000 2.543 146 G HA2 0.462 nan 3.960 nan 0.000 0.267 146 G HA3 0.462 nan 3.960 nan 0.000 0.267 146 G C -1.964 172.975 174.900 0.064 0.000 1.406 146 G CA -1.221 43.932 45.100 0.088 0.000 1.048 146 G HN -0.329 7.814 8.290 0.032 0.166 0.548 147 S N -3.739 111.997 115.700 0.059 0.000 2.636 147 S HA 0.202 nan 4.470 nan 0.000 0.268 147 S C 0.782 175.411 174.600 0.048 0.000 1.159 147 S CA -0.765 57.463 58.200 0.047 0.000 0.815 147 S CB 2.042 65.270 63.200 0.047 0.000 1.130 147 S HN -0.277 8.072 8.310 0.066 0.000 0.471 148 R N 0.880 121.401 120.500 0.034 0.000 2.170 148 R HA -0.251 nan 4.340 nan 0.000 0.242 148 R C -0.579 175.742 176.300 0.035 0.000 1.145 148 R CA 2.784 58.901 56.100 0.028 0.000 0.984 148 R CB -0.389 29.916 30.300 0.008 0.000 0.869 148 R HN 0.680 8.966 8.270 0.027 0.000 0.455 149 N N -6.052 112.671 118.700 0.038 0.000 2.270 149 N HA 0.016 nan 4.740 nan 0.000 0.198 149 N C 0.440 175.983 175.510 0.056 0.000 1.117 149 N CA -0.477 52.598 53.050 0.041 0.000 0.845 149 N CB -0.338 38.169 38.487 0.034 0.000 0.980 149 N HN -0.467 7.899 8.380 0.038 0.037 0.486 150 G N -0.075 108.763 108.800 0.064 0.000 2.253 150 G HA2 -0.419 nan 3.960 nan 0.000 0.251 150 G HA3 -0.419 nan 3.960 nan 0.000 0.251 150 G C -0.955 173.983 174.900 0.065 0.000 0.998 150 G CA 0.573 45.711 45.100 0.062 0.000 0.621 150 G HN 0.070 8.224 8.290 0.066 0.175 0.524 151 K N 1.843 122.284 120.400 0.068 0.000 2.401 151 K HA -0.022 nan 4.320 nan 0.000 0.278 151 K C -0.534 176.118 176.600 0.086 0.000 1.018 151 K CA 0.700 57.033 56.287 0.076 0.000 0.981 151 K CB 0.221 32.760 32.500 0.066 0.000 0.933 151 K HN -0.304 8.059 8.250 0.062 -0.076 0.477 152 T N -2.519 112.094 114.554 0.098 0.000 2.824 152 T HA 0.231 nan 4.350 nan 0.000 0.277 152 T C 0.281 175.048 174.700 0.111 0.000 0.975 152 T CA -1.494 60.678 62.100 0.120 0.000 0.966 152 T CB 1.193 70.135 68.868 0.123 0.000 1.054 152 T HN -0.004 8.294 8.240 0.097 0.000 0.533 153 S N -2.612 113.176 115.700 0.146 0.000 2.505 153 S HA 0.008 nan 4.470 nan 0.000 0.216 153 S C -0.236 174.398 174.600 0.056 0.000 1.018 153 S CA 0.655 58.928 58.200 0.122 0.000 0.911 153 S CB 1.141 64.455 63.200 0.190 0.000 0.818 153 S HN 0.315 8.756 8.310 0.219 0.000 0.497 154 K N 0.223 120.612 120.400 -0.018 0.000 2.482 154 K HA 0.312 nan 4.320 nan 0.000 0.257 154 K C -2.241 174.298 176.600 -0.101 0.000 0.969 154 K CA -1.548 54.657 56.287 -0.137 0.000 0.842 154 K CB 3.224 35.480 32.500 -0.408 0.000 1.359 154 K HN -0.844 7.417 8.250 0.018 0.000 0.441 155 K N 3.617 123.972 120.400 -0.075 0.000 2.338 155 K HA -0.059 nan 4.320 nan 0.000 0.290 155 K C -0.830 175.751 176.600 -0.031 0.000 1.069 155 K CA 0.090 56.364 56.287 -0.021 0.000 0.941 155 K CB 0.255 32.747 32.500 -0.013 0.000 1.023 155 K HN 0.242 8.771 8.250 -0.083 -0.329 0.477 156 I N 8.155 128.744 120.570 0.032 0.000 2.301 156 I HA 0.306 nan 4.170 nan 0.000 0.292 156 I C -0.900 175.336 176.117 0.198 0.000 1.046 156 I CA -1.723 59.620 61.300 0.073 0.000 1.282 156 I CB -1.345 36.721 38.000 0.110 0.000 1.409 156 I HN 0.079 8.332 8.210 0.073 0.000 0.484 157 T N 9.267 123.910 114.554 0.148 0.000 2.885 157 T HA 0.653 nan 4.350 nan 0.000 0.285 157 T C -0.977 173.820 174.700 0.163 0.000 1.019 157 T CA -0.979 61.210 62.100 0.149 0.000 1.010 157 T CB 2.966 71.875 68.868 0.069 0.000 1.022 157 T HN 0.973 9.267 8.240 0.090 0.000 0.466 158 I N 4.243 124.876 120.570 0.104 0.000 2.278 158 I HA 0.146 nan 4.170 nan 0.000 0.296 158 I C -0.651 175.480 176.117 0.022 0.000 1.121 158 I CA -0.319 60.992 61.300 0.018 0.000 1.267 158 I CB -0.984 36.853 38.000 -0.272 0.000 1.447 158 I HN 0.781 9.030 8.210 0.065 0.000 0.509 159 A N 9.557 132.419 122.820 0.071 0.000 1.877 159 A HA -0.220 nan 4.320 nan 0.000 0.216 159 A C -0.386 177.238 177.584 0.066 0.000 1.186 159 A CA 2.494 54.570 52.037 0.065 0.000 0.620 159 A CB 0.191 19.239 19.000 0.080 0.000 0.822 159 A HN 0.774 8.986 8.150 0.104 0.000 0.443 160 D N -5.201 115.262 120.400 0.106 0.000 2.583 160 D HA 0.260 nan 4.640 nan 0.000 0.248 160 D C -2.547 173.810 176.300 0.096 0.000 1.209 160 D CA -0.812 53.261 54.000 0.121 0.000 0.848 160 D CB 3.088 44.016 40.800 0.212 0.000 1.431 160 D HN -0.696 7.758 8.370 0.140 0.000 0.436 161 C N -3.236 116.032 119.300 -0.054 0.000 3.312 161 C HA 1.024 nan 4.460 nan 0.000 0.332 161 C C -1.988 172.692 174.990 -0.516 0.000 1.340 161 C CA -3.171 55.598 59.018 -0.414 0.000 1.265 161 C CB 4.165 31.835 27.740 -0.116 0.000 1.563 161 C HN 0.324 8.550 8.230 -0.006 0.000 0.471 162 G N -2.069 106.208 108.800 -0.872 0.000 2.321 162 G HA2 0.127 nan 3.960 nan 0.000 0.296 162 G HA3 0.127 nan 3.960 nan 0.000 0.296 162 G C -3.620 171.143 174.900 -0.228 0.000 1.287 162 G CA 0.593 45.490 45.100 -0.338 0.000 0.846 162 G HN -0.363 7.163 8.290 -1.273 0.000 0.508 163 Q N -0.809 119.017 119.800 0.044 0.000 2.226 163 Q HA 0.691 nan 4.340 nan 0.000 0.256 163 Q C -0.839 175.301 176.000 0.233 0.000 0.962 163 Q CA -1.360 54.508 55.803 0.107 0.000 0.887 163 Q CB 1.930 30.699 28.738 0.051 0.000 1.282 163 Q HN -0.113 8.203 8.270 0.076 0.000 0.449 164 L N 3.895 125.246 121.223 0.212 0.000 2.586 164 L HA 0.333 nan 4.340 nan 0.000 0.204 164 L C -0.241 176.684 176.870 0.091 0.000 1.053 164 L CA 0.801 55.744 54.840 0.172 0.000 0.856 164 L CB 2.382 44.543 42.059 0.171 0.000 1.192 164 L HN 0.743 9.072 8.230 0.165 0.000 0.484 165 E N 0.000 120.249 120.200 0.081 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.432 56.400 0.054 0.000 0.976 165 E CB 0.000 29.728 29.700 0.046 0.000 0.812 165 E HN 0.000 8.418 8.360 0.097 0.000 0.440