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 2c35_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFYHISLEHE ILLHPRYFGP NLLNTVKQKL FTEVEGTCTG KYGFVIAVTT DATA SEQUENCE IDNIGAGVIQ PGRGFVLYPV KYKAIVFRPF KGEVVDAVVT QVNKVGLFTE DATA SEQUENCE IGPMSCFISR HSIPSEMEFD PNSNPPCYKT MDEDIVIQQD DEIRLKIVGT DATA SEQUENCE RVDKNDIFAI GSLMDDYLGL V 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 0.000 176.103 176.300 -0.328 0.000 1.140 1 M CA 0.000 55.161 55.300 -0.232 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 F N 3.815 123.766 119.950 0.001 0.000 2.404 2 F HA 0.728 5.239 4.527 -0.027 0.000 0.339 2 F C -0.841 174.891 175.800 -0.114 0.000 1.105 2 F CA 0.098 58.160 58.000 0.105 0.000 1.087 2 F CB 1.226 40.314 39.000 0.147 0.000 1.143 2 F HN 0.478 nan 8.300 nan 0.000 0.491 3 Y N 0.360 120.840 120.300 0.300 0.000 2.576 3 Y HA 0.411 4.945 4.550 -0.027 0.000 0.346 3 Y C -0.720 175.334 175.900 0.255 0.000 1.018 3 Y CA -1.081 57.155 58.100 0.226 0.000 1.050 3 Y CB 1.562 40.119 38.460 0.162 0.000 1.280 3 Y HN 0.416 nan 8.280 nan 0.000 0.474 4 H N 3.548 122.774 119.070 0.259 0.000 2.762 4 H HA 0.624 5.164 4.556 -0.027 0.000 0.310 4 H C -1.008 174.383 175.328 0.105 0.000 1.004 4 H CA -1.161 54.972 56.048 0.142 0.000 1.267 4 H CB 0.169 29.988 29.762 0.094 0.000 1.437 4 H HN 0.664 nan 8.280 nan 0.000 0.498 5 I N 0.276 120.876 120.570 0.050 0.000 3.239 5 I HA 0.648 4.802 4.170 -0.027 0.000 0.314 5 I C -0.939 175.026 176.117 -0.253 0.000 1.126 5 I CA -1.068 60.167 61.300 -0.110 0.000 0.973 5 I CB 2.343 40.280 38.000 -0.104 0.000 1.252 5 I HN 0.267 nan 8.210 nan 0.000 0.463 6 S N 2.584 118.117 115.700 -0.278 0.000 2.442 6 S HA 0.736 5.190 4.470 -0.027 0.000 0.297 6 S C -0.380 173.940 174.600 -0.466 0.000 1.131 6 S CA -0.584 57.410 58.200 -0.343 0.000 1.092 6 S CB 0.965 64.029 63.200 -0.226 0.000 0.998 6 S HN 0.372 nan 8.310 nan 0.000 0.478 7 L N 2.161 122.950 121.223 -0.724 0.000 2.283 7 L HA 0.682 5.006 4.340 -0.027 0.000 0.259 7 L C -0.252 176.294 176.870 -0.541 0.000 1.027 7 L CA -1.008 53.373 54.840 -0.765 0.000 0.828 7 L CB 1.459 42.920 42.059 -0.997 0.000 1.380 7 L HN 0.427 nan 8.230 nan 0.000 0.425 8 E N -0.298 119.799 120.200 -0.171 0.000 2.320 8 E HA 0.602 4.936 4.350 -0.027 0.000 0.264 8 E C -1.552 175.257 176.600 0.348 0.000 0.923 8 E CA -0.759 55.701 56.400 0.100 0.000 0.796 8 E CB 2.830 32.565 29.700 0.058 0.000 1.262 8 E HN 0.508 nan 8.360 nan 0.000 0.428 9 H N -0.434 118.767 119.070 0.219 0.000 3.114 9 H HA 0.205 4.745 4.556 -0.027 0.000 0.325 9 H C -1.518 173.884 175.328 0.122 0.000 1.206 9 H CA -0.333 55.819 56.048 0.173 0.000 1.316 9 H CB 1.026 30.891 29.762 0.172 0.000 1.981 9 H HN 0.359 nan 8.280 nan 0.000 0.527 10 E N 4.760 124.676 120.200 -0.473 0.000 2.179 10 E HA 0.379 4.713 4.350 -0.027 0.000 0.275 10 E C -0.358 176.082 176.600 -0.266 0.000 0.945 10 E CA -1.023 55.240 56.400 -0.228 0.000 0.792 10 E CB 2.151 31.775 29.700 -0.128 0.000 1.125 10 E HN 0.276 nan 8.360 nan 0.000 0.397 11 I N 3.600 124.174 120.570 0.005 0.000 2.362 11 I HA 0.243 4.397 4.170 -0.027 0.000 0.289 11 I C -0.725 175.493 176.117 0.169 0.000 0.994 11 I CA -0.852 60.502 61.300 0.090 0.000 1.158 11 I CB 0.959 39.046 38.000 0.146 0.000 1.315 11 I HN 0.364 nan 8.210 nan 0.000 0.451 12 L N 7.534 128.815 121.223 0.097 0.000 2.295 12 L HA 0.576 4.900 4.340 -0.027 0.000 0.285 12 L C -0.476 176.511 176.870 0.196 0.000 1.035 12 L CA -0.518 54.387 54.840 0.109 0.000 0.806 12 L CB 1.354 43.254 42.059 -0.265 0.000 1.214 12 L HN 0.317 nan 8.230 nan 0.000 0.426 13 L N 2.744 124.214 121.223 0.410 0.000 2.505 13 L HA 0.424 4.748 4.340 -0.027 0.000 0.266 13 L C -0.679 176.579 176.870 0.646 0.000 0.954 13 L CA -0.363 54.804 54.840 0.545 0.000 0.852 13 L CB 1.719 44.150 42.059 0.620 0.000 1.282 13 L HN 0.505 nan 8.230 nan 0.000 0.403 14 H N 4.113 123.500 119.070 0.528 0.000 2.562 14 H HA 0.269 4.809 4.556 -0.027 0.000 0.352 14 H C -1.673 173.631 175.328 -0.040 0.000 1.125 14 H CA -1.213 55.028 56.048 0.322 0.000 1.379 14 H CB 0.600 30.550 29.762 0.312 0.000 1.464 14 H HN 0.373 nan 8.280 nan 0.000 0.563 15 P HA -0.304 nan 4.420 nan 0.000 0.217 15 P C 1.779 178.573 177.300 -0.843 0.000 1.158 15 P CA 2.794 65.186 63.100 -1.179 0.000 0.887 15 P CB 0.175 31.507 31.700 -0.614 0.000 0.792 16 R N -0.990 119.169 120.500 -0.568 0.000 2.185 16 R HA -0.203 4.121 4.340 -0.027 0.000 0.247 16 R C 1.504 177.391 176.300 -0.689 0.000 1.159 16 R CA 2.108 57.796 56.100 -0.687 0.000 0.988 16 R CB -2.452 27.286 30.300 -0.937 0.000 0.871 16 R HN 0.437 nan 8.270 nan 0.000 0.458 17 Y N -1.904 118.403 120.300 0.012 0.000 2.720 17 Y HA 0.379 4.913 4.550 -0.027 0.000 0.277 17 Y C 0.897 176.973 175.900 0.294 0.000 1.144 17 Y CA -1.308 56.869 58.100 0.128 0.000 1.221 17 Y CB 0.215 38.758 38.460 0.137 0.000 1.163 17 Y HN 0.047 nan 8.280 nan 0.000 0.537 18 F N 1.016 121.039 119.950 0.123 0.000 2.502 18 F HA 0.204 4.715 4.527 -0.027 0.000 0.298 18 F C 1.748 177.578 175.800 0.050 0.000 1.111 18 F CA 0.583 58.634 58.000 0.085 0.000 1.445 18 F CB -0.814 38.227 39.000 0.068 0.000 1.081 18 F HN 0.226 nan 8.300 nan 0.000 0.558 19 G N 1.017 109.961 108.800 0.240 0.000 2.916 19 G HA2 -0.225 3.719 3.960 -0.027 0.000 0.533 19 G HA3 -0.225 3.719 3.960 -0.027 0.000 0.533 19 G C -1.148 173.817 174.900 0.108 0.000 1.516 19 G CA -0.395 44.788 45.100 0.137 0.000 0.944 19 G HN 0.130 nan 8.290 nan 0.000 0.555 20 P HA -0.125 nan 4.420 nan 0.000 0.217 20 P C 0.644 177.969 177.300 0.042 0.000 1.151 20 P CA 2.026 65.155 63.100 0.048 0.000 0.849 20 P CB 0.058 31.776 31.700 0.029 0.000 0.787 21 N N -1.038 117.678 118.700 0.027 0.000 2.540 21 N HA 0.136 4.860 4.740 -0.027 0.000 0.275 21 N C 0.475 175.967 175.510 -0.030 0.000 1.053 21 N CA -0.516 52.534 53.050 -0.000 0.000 0.876 21 N CB 0.640 39.119 38.487 -0.014 0.000 1.284 21 N HN -0.293 nan 8.380 nan 0.000 0.518 22 L N 4.145 125.330 121.223 -0.064 0.000 1.971 22 L HA -0.137 4.187 4.340 -0.027 0.000 0.215 22 L C 1.422 178.156 176.870 -0.228 0.000 1.072 22 L CA 1.803 56.526 54.840 -0.195 0.000 0.758 22 L CB -0.529 41.314 42.059 -0.361 0.000 0.889 22 L HN 0.644 nan 8.230 nan 0.000 0.433 23 L N 0.287 121.396 121.223 -0.189 0.000 2.064 23 L HA -0.297 4.027 4.340 -0.027 0.000 0.216 23 L C 2.790 179.590 176.870 -0.117 0.000 1.077 23 L CA 2.429 57.176 54.840 -0.156 0.000 0.766 23 L CB -2.760 39.244 42.059 -0.092 0.000 0.890 23 L HN 0.690 nan 8.230 nan 0.000 0.435 24 N N -0.850 117.795 118.700 -0.092 0.000 2.106 24 N HA -0.182 4.541 4.740 -0.027 0.000 0.188 24 N C 1.848 177.310 175.510 -0.080 0.000 1.029 24 N CA 1.976 54.977 53.050 -0.081 0.000 0.848 24 N CB -0.894 37.554 38.487 -0.064 0.000 1.007 24 N HN 0.426 nan 8.380 nan 0.000 0.423 25 T N 0.303 114.815 114.554 -0.071 0.000 2.652 25 T HA -0.129 4.205 4.350 -0.027 0.000 0.267 25 T C 2.294 176.959 174.700 -0.058 0.000 1.039 25 T CA 1.640 63.714 62.100 -0.042 0.000 1.153 25 T CB -0.534 68.331 68.868 -0.005 0.000 0.863 25 T HN 0.310 nan 8.240 nan 0.000 0.428 26 V N 1.982 121.815 119.914 -0.135 0.000 2.278 26 V HA -0.246 3.858 4.120 -0.027 0.000 0.251 26 V C 3.038 179.118 176.094 -0.024 0.000 1.062 26 V CA 2.532 64.755 62.300 -0.128 0.000 1.038 26 V CB -1.252 30.412 31.823 -0.265 0.000 0.646 26 V HN 0.677 nan 8.190 nan 0.000 0.447 27 K N -0.504 119.882 120.400 -0.024 0.000 2.057 27 K HA -0.221 4.083 4.320 -0.027 0.000 0.207 27 K C 2.209 178.844 176.600 0.059 0.000 1.049 27 K CA 2.282 58.600 56.287 0.051 0.000 0.931 27 K CB -1.348 31.143 32.500 -0.015 0.000 0.714 27 K HN 0.682 nan 8.250 nan 0.000 0.440 28 Q N 0.678 120.452 119.800 -0.044 0.000 2.172 28 Q HA -0.000 4.323 4.340 -0.027 0.000 0.200 28 Q C 2.348 178.374 176.000 0.043 0.000 0.964 28 Q CA 2.040 57.808 55.803 -0.058 0.000 0.855 28 Q CB -0.344 28.350 28.738 -0.073 0.000 0.918 28 Q HN 0.654 nan 8.270 nan 0.000 0.444 29 K N -0.185 120.243 120.400 0.048 0.000 2.103 29 K HA 0.052 4.356 4.320 -0.027 0.000 0.204 29 K C 1.907 178.553 176.600 0.076 0.000 1.052 29 K CA 1.008 57.331 56.287 0.060 0.000 0.945 29 K CB -0.325 32.211 32.500 0.060 0.000 0.722 29 K HN 0.435 nan 8.250 nan 0.000 0.443 30 L N -0.195 121.084 121.223 0.094 0.000 1.994 30 L HA -0.095 4.229 4.340 -0.027 0.000 0.208 30 L C 1.732 178.557 176.870 -0.075 0.000 1.071 30 L CA 1.774 56.613 54.840 -0.003 0.000 0.745 30 L CB -0.647 41.389 42.059 -0.038 0.000 0.892 30 L HN 0.099 nan 8.230 nan 0.000 0.431 31 F N 0.043 119.899 119.950 -0.158 0.000 2.120 31 F HA -0.235 4.276 4.527 -0.027 0.000 0.300 31 F C 2.478 178.215 175.800 -0.105 0.000 1.095 31 F CA 1.930 59.850 58.000 -0.132 0.000 1.249 31 F CB -1.472 37.481 39.000 -0.078 0.000 0.995 31 F HN 0.112 nan 8.300 nan 0.000 0.480 32 T N -1.230 113.390 114.554 0.110 0.000 2.904 32 T HA -0.122 4.212 4.350 -0.027 0.000 0.267 32 T C 1.733 176.427 174.700 -0.010 0.000 1.059 32 T CA 1.316 63.444 62.100 0.045 0.000 1.137 32 T CB -0.182 68.712 68.868 0.042 0.000 0.879 32 T HN 0.314 nan 8.240 nan 0.000 0.467 33 E N 0.385 120.550 120.200 -0.058 0.000 2.190 33 E HA -0.008 4.326 4.350 -0.027 0.000 0.191 33 E C 2.413 178.896 176.600 -0.196 0.000 0.978 33 E CA 0.691 57.031 56.400 -0.099 0.000 0.839 33 E CB 0.165 29.832 29.700 -0.055 0.000 0.787 33 E HN 0.455 nan 8.360 nan 0.000 0.473 34 V N -1.182 118.559 119.914 -0.288 0.000 2.672 34 V HA 0.079 4.183 4.120 -0.027 0.000 0.242 34 V C 0.606 176.633 176.094 -0.111 0.000 1.059 34 V CA 0.160 62.306 62.300 -0.257 0.000 1.081 34 V CB -0.099 31.482 31.823 -0.402 0.000 0.752 34 V HN -0.052 nan 8.190 nan 0.000 0.472 35 E N 1.465 121.597 120.200 -0.113 0.000 2.417 35 E HA 0.387 4.721 4.350 -0.027 0.000 0.261 35 E C 1.172 177.788 176.600 0.026 0.000 1.000 35 E CA 0.846 57.227 56.400 -0.030 0.000 0.919 35 E CB 0.496 30.184 29.700 -0.021 0.000 0.955 35 E HN 0.758 nan 8.360 nan 0.000 0.455 36 G N 2.954 111.800 108.800 0.076 0.000 2.234 36 G HA2 -0.312 3.632 3.960 -0.027 0.000 0.235 36 G HA3 -0.312 3.632 3.960 -0.027 0.000 0.235 36 G C 0.589 175.567 174.900 0.132 0.000 0.997 36 G CA 0.301 45.467 45.100 0.110 0.000 0.623 36 G HN 0.672 nan 8.290 nan 0.000 0.514 37 T N -2.044 112.562 114.554 0.086 0.000 2.788 37 T HA 0.562 4.896 4.350 -0.027 0.000 0.287 37 T C 0.324 175.055 174.700 0.051 0.000 1.007 37 T CA 0.150 62.286 62.100 0.059 0.000 1.005 37 T CB 2.117 70.998 68.868 0.022 0.000 1.012 37 T HN 1.486 nan 8.240 nan 0.000 0.530 38 C N 1.922 121.192 119.300 -0.049 0.000 2.985 38 C HA 0.870 5.314 4.460 -0.027 0.000 0.314 38 C C -0.451 174.432 174.990 -0.179 0.000 1.215 38 C CA 0.089 58.964 59.018 -0.237 0.000 1.414 38 C CB 0.856 28.197 27.740 -0.666 0.000 1.842 38 C HN 1.398 nan 8.230 nan 0.000 0.477 39 T N 1.085 115.526 114.554 -0.189 0.000 2.864 39 T HA 0.575 4.909 4.350 -0.027 0.000 0.299 39 T C 0.811 175.394 174.700 -0.196 0.000 1.166 39 T CA 0.133 62.152 62.100 -0.134 0.000 1.007 39 T CB 1.356 70.200 68.868 -0.041 0.000 1.219 39 T HN 1.139 nan 8.240 nan 0.000 0.506 40 G N -0.089 108.601 108.800 -0.183 0.000 2.430 40 G HA2 -0.067 3.877 3.960 -0.027 0.000 0.216 40 G HA3 -0.067 3.877 3.960 -0.027 0.000 0.216 40 G C 1.232 175.994 174.900 -0.230 0.000 1.146 40 G CA 0.606 45.587 45.100 -0.199 0.000 0.793 40 G HN 0.801 nan 8.290 nan 0.000 0.537 41 K N -0.665 119.564 120.400 -0.285 0.000 2.025 41 K HA -0.030 4.274 4.320 -0.027 0.000 0.207 41 K C 1.754 178.037 176.600 -0.529 0.000 1.049 41 K CA 1.170 57.177 56.287 -0.468 0.000 0.933 41 K CB -0.177 31.915 32.500 -0.680 0.000 0.714 41 K HN 0.486 nan 8.250 nan 0.000 0.438 42 Y N -0.901 119.329 120.300 -0.117 0.000 2.444 42 Y HA 0.238 4.772 4.550 -0.027 0.000 0.252 42 Y C 1.091 176.908 175.900 -0.138 0.000 1.091 42 Y CA -0.191 57.836 58.100 -0.121 0.000 1.276 42 Y CB 1.337 39.750 38.460 -0.079 0.000 1.170 42 Y HN 0.358 nan 8.280 nan 0.000 0.517 43 G N 1.033 109.797 108.800 -0.059 0.000 2.527 43 G HA2 -0.273 3.671 3.960 -0.027 0.000 0.227 43 G HA3 -0.273 3.671 3.960 -0.027 0.000 0.227 43 G C -0.737 174.097 174.900 -0.111 0.000 1.291 43 G CA -0.785 44.226 45.100 -0.150 0.000 0.904 43 G HN 0.045 nan 8.290 nan 0.000 0.577 44 F N 0.623 120.637 119.950 0.107 0.000 2.472 44 F HA 0.449 4.960 4.527 -0.027 0.000 0.364 44 F C 1.174 177.066 175.800 0.154 0.000 1.090 44 F CA -0.207 57.878 58.000 0.141 0.000 1.188 44 F CB 1.422 40.532 39.000 0.182 0.000 1.105 44 F HN 0.262 nan 8.300 nan 0.000 0.536 45 V N 6.257 126.333 119.914 0.270 0.000 2.356 45 V HA -0.008 4.096 4.120 -0.027 0.000 0.258 45 V C 1.278 177.502 176.094 0.217 0.000 1.065 45 V CA -0.183 62.242 62.300 0.208 0.000 0.935 45 V CB 0.045 31.949 31.823 0.135 0.000 1.061 45 V HN 0.665 nan 8.190 nan 0.000 0.484 46 I N 3.309 124.023 120.570 0.241 0.000 2.233 46 I HA 0.142 4.296 4.170 -0.027 0.000 0.243 46 I C 1.103 177.290 176.117 0.117 0.000 1.093 46 I CA 1.260 62.678 61.300 0.196 0.000 1.380 46 I CB -0.704 37.436 38.000 0.233 0.000 1.067 46 I HN 0.705 nan 8.210 nan 0.000 0.413 47 A N -0.415 122.463 122.820 0.097 0.000 2.590 47 A HA 0.535 4.839 4.320 -0.027 0.000 0.294 47 A C -1.137 176.448 177.584 0.002 0.000 1.046 47 A CA -0.501 51.556 52.037 0.034 0.000 0.684 47 A CB 0.873 19.900 19.000 0.045 0.000 1.279 47 A HN -0.198 nan 8.150 nan 0.000 0.415 48 V N 2.278 122.092 119.914 -0.166 0.000 2.427 48 V HA 0.267 4.371 4.120 -0.027 0.000 0.268 48 V C 1.296 177.346 176.094 -0.073 0.000 1.046 48 V CA 0.859 63.008 62.300 -0.253 0.000 0.970 48 V CB 0.701 31.928 31.823 -0.992 0.000 1.001 48 V HN 1.074 nan 8.190 nan 0.000 0.476 49 T N 3.684 118.295 114.554 0.095 0.000 2.735 49 T HA 0.032 4.366 4.350 -0.027 0.000 0.256 49 T C 0.640 175.442 174.700 0.170 0.000 1.042 49 T CA 1.267 63.465 62.100 0.163 0.000 1.147 49 T CB 0.196 69.265 68.868 0.334 0.000 0.865 49 T HN 0.728 nan 8.240 nan 0.000 0.421 50 T N 0.584 115.237 114.554 0.166 0.000 2.894 50 T HA 0.557 4.891 4.350 -0.027 0.000 0.309 50 T C -1.108 173.689 174.700 0.162 0.000 1.208 50 T CA -0.636 61.560 62.100 0.160 0.000 1.016 50 T CB 1.888 70.831 68.868 0.126 0.000 1.192 50 T HN 0.049 nan 8.240 nan 0.000 0.491 51 I N 2.645 123.314 120.570 0.166 0.000 2.306 51 I HA 0.220 4.374 4.170 -0.027 0.000 0.288 51 I C 0.363 176.549 176.117 0.114 0.000 1.036 51 I CA -0.544 60.852 61.300 0.161 0.000 1.221 51 I CB 1.231 39.329 38.000 0.163 0.000 1.385 51 I HN 0.642 nan 8.210 nan 0.000 0.472 52 D N 3.987 124.447 120.400 0.100 0.000 2.077 52 D HA -0.072 4.552 4.640 -0.027 0.000 0.196 52 D C 0.689 177.024 176.300 0.058 0.000 0.986 52 D CA 1.509 55.545 54.000 0.061 0.000 0.829 52 D CB 0.181 41.001 40.800 0.033 0.000 0.983 52 D HN 0.511 nan 8.370 nan 0.000 0.453 53 N N -0.163 118.578 118.700 0.068 0.000 2.308 53 N HA 0.135 4.859 4.740 -0.027 0.000 0.283 53 N C -1.829 173.727 175.510 0.076 0.000 1.105 53 N CA -0.411 52.676 53.050 0.061 0.000 0.840 53 N CB 1.803 40.318 38.487 0.046 0.000 1.633 53 N HN -0.233 nan 8.380 nan 0.000 0.476 54 I N 2.414 123.025 120.570 0.068 0.000 2.330 54 I HA 0.291 4.445 4.170 -0.027 0.000 0.286 54 I C 1.447 177.622 176.117 0.097 0.000 1.025 54 I CA -0.369 60.981 61.300 0.084 0.000 1.197 54 I CB 0.206 38.235 38.000 0.049 0.000 1.358 54 I HN 0.553 nan 8.210 nan 0.000 0.467 55 G N 4.605 113.468 108.800 0.105 0.000 2.699 55 G HA2 0.341 4.285 3.960 -0.027 0.000 0.246 55 G HA3 0.341 4.285 3.960 -0.027 0.000 0.246 55 G C 0.234 175.194 174.900 0.100 0.000 1.219 55 G CA -0.354 44.796 45.100 0.083 0.000 0.866 55 G HN 0.781 nan 8.290 nan 0.000 0.572 56 A N -0.010 122.842 122.820 0.053 0.000 2.488 56 A HA 0.558 4.862 4.320 -0.027 0.000 0.249 56 A C 1.196 178.760 177.584 -0.033 0.000 1.083 56 A CA 0.336 52.393 52.037 0.034 0.000 0.768 56 A CB -0.151 18.854 19.000 0.009 0.000 1.017 56 A HN 1.563 nan 8.150 nan 0.000 0.496 57 G N 1.141 109.874 108.800 -0.112 0.000 2.321 57 G HA2 0.390 4.334 3.960 -0.027 0.000 0.237 57 G HA3 0.390 4.334 3.960 -0.027 0.000 0.237 57 G C -0.097 174.630 174.900 -0.287 0.000 1.282 57 G CA -0.174 44.631 45.100 -0.491 0.000 0.886 57 G HN 0.844 nan 8.290 nan 0.000 0.528 58 V N 3.610 123.356 119.914 -0.280 0.000 2.407 58 V HA 0.320 4.424 4.120 -0.027 0.000 0.278 58 V C -0.082 175.904 176.094 -0.179 0.000 1.037 58 V CA -0.441 61.759 62.300 -0.167 0.000 0.900 58 V CB 1.293 33.050 31.823 -0.110 0.000 0.983 58 V HN 0.545 nan 8.190 nan 0.000 0.459 59 I N 4.615 125.100 120.570 -0.142 0.000 2.390 59 I HA 0.531 4.685 4.170 -0.027 0.000 0.283 59 I C 0.380 176.418 176.117 -0.132 0.000 1.016 59 I CA 0.124 61.335 61.300 -0.148 0.000 1.151 59 I CB 1.661 39.597 38.000 -0.107 0.000 1.293 59 I HN 0.738 nan 8.210 nan 0.000 0.458 60 Q N 7.226 126.927 119.800 -0.165 0.000 2.394 60 Q HA 0.632 4.956 4.340 -0.027 0.000 0.259 60 Q C -2.683 173.233 176.000 -0.140 0.000 1.021 60 Q CA -1.930 53.795 55.803 -0.129 0.000 0.805 60 Q CB 0.392 29.059 28.738 -0.118 0.000 1.226 60 Q HN 0.415 nan 8.270 nan 0.000 0.476 61 P HA 0.183 nan 4.420 nan 0.000 0.261 61 P C 1.202 178.445 177.300 -0.095 0.000 1.165 61 P CA 2.246 65.291 63.100 -0.091 0.000 0.759 61 P CB 0.783 32.447 31.700 -0.060 0.000 0.772 62 G N 2.298 111.037 108.800 -0.101 0.000 2.697 62 G HA2 -0.163 3.781 3.960 -0.027 0.000 0.200 62 G HA3 -0.163 3.781 3.960 -0.027 0.000 0.200 62 G C -0.025 174.797 174.900 -0.131 0.000 1.106 62 G CA -0.625 44.424 45.100 -0.085 0.000 0.748 62 G HN 0.525 nan 8.290 nan 0.000 0.503 63 R N 1.028 121.371 120.500 -0.262 0.000 2.459 63 R HA 0.602 4.926 4.340 -0.027 0.000 0.281 63 R C 1.334 177.358 176.300 -0.460 0.000 1.050 63 R CA 0.510 56.298 56.100 -0.521 0.000 1.055 63 R CB 1.267 30.914 30.300 -1.089 0.000 1.045 63 R HN 0.402 nan 8.270 nan 0.000 0.495 64 G N 1.162 109.723 108.800 -0.400 0.000 3.159 64 G HA2 0.125 4.069 3.960 -0.027 0.000 0.232 64 G HA3 0.125 4.069 3.960 -0.027 0.000 0.232 64 G C -0.338 174.367 174.900 -0.326 0.000 1.116 64 G CA -0.097 44.886 45.100 -0.195 0.000 0.767 64 G HN 0.467 nan 8.290 nan 0.000 0.547 65 F N -0.607 119.074 119.950 -0.449 0.000 2.575 65 F HA 0.798 5.309 4.527 -0.027 0.000 0.330 65 F C -0.535 175.174 175.800 -0.152 0.000 1.056 65 F CA -2.321 55.395 58.000 -0.473 0.000 0.964 65 F CB 1.528 40.102 39.000 -0.710 0.000 1.258 65 F HN -0.073 nan 8.300 nan 0.000 0.484 66 V N 3.634 123.656 119.914 0.179 0.000 2.547 66 V HA 0.566 4.670 4.120 -0.027 0.000 0.299 66 V C -1.201 174.948 176.094 0.092 0.000 1.040 66 V CA -1.010 61.289 62.300 -0.001 0.000 0.913 66 V CB 1.618 33.385 31.823 -0.094 0.000 0.992 66 V HN 0.984 nan 8.190 nan 0.000 0.449 67 L N 7.202 128.400 121.223 -0.042 0.000 2.255 67 L HA 0.548 4.872 4.340 -0.027 0.000 0.289 67 L C -1.475 175.320 176.870 -0.124 0.000 1.046 67 L CA -0.448 54.417 54.840 0.042 0.000 0.816 67 L CB 0.627 42.735 42.059 0.081 0.000 1.197 67 L HN 0.775 nan 8.230 nan 0.000 0.427 68 Y N 6.685 127.019 120.300 0.056 0.000 2.504 68 Y HA 0.371 4.905 4.550 -0.027 0.000 0.339 68 Y C -1.923 173.991 175.900 0.023 0.000 0.974 68 Y CA -2.488 55.626 58.100 0.023 0.000 1.232 68 Y CB 0.571 39.032 38.460 0.002 0.000 1.108 68 Y HN 0.494 nan 8.280 nan 0.000 0.509 69 P HA 0.108 nan 4.420 nan 0.000 0.271 69 P C -0.735 176.644 177.300 0.132 0.000 1.216 69 P CA 0.101 63.262 63.100 0.102 0.000 0.771 69 P CB 1.970 33.709 31.700 0.065 0.000 0.864 70 V N 4.174 124.175 119.914 0.146 0.000 2.638 70 V HA 0.334 4.438 4.120 -0.027 0.000 0.306 70 V C 0.183 176.410 176.094 0.223 0.000 1.052 70 V CA -0.648 61.756 62.300 0.173 0.000 0.885 70 V CB 2.123 34.052 31.823 0.177 0.000 0.999 70 V HN 0.437 nan 8.190 nan 0.000 0.424 71 K N 4.443 124.947 120.400 0.173 0.000 2.235 71 K HA 0.693 4.997 4.320 -0.027 0.000 0.266 71 K C -1.350 175.359 176.600 0.182 0.000 0.980 71 K CA -0.560 55.800 56.287 0.123 0.000 0.849 71 K CB 1.817 34.341 32.500 0.040 0.000 1.098 71 K HN 0.774 nan 8.250 nan 0.000 0.445 72 Y N -0.505 119.778 120.300 -0.029 0.000 2.588 72 Y HA 0.512 5.046 4.550 -0.027 0.000 0.343 72 Y C -1.071 174.784 175.900 -0.075 0.000 1.065 72 Y CA -1.480 56.592 58.100 -0.045 0.000 1.038 72 Y CB 1.150 39.572 38.460 -0.064 0.000 1.297 72 Y HN 0.084 nan 8.280 nan 0.000 0.467 73 K N 2.039 122.450 120.400 0.019 0.000 2.185 73 K HA 0.822 5.126 4.320 -0.027 0.000 0.269 73 K C -0.888 175.774 176.600 0.103 0.000 0.987 73 K CA -0.549 55.687 56.287 -0.085 0.000 0.865 73 K CB 1.789 34.227 32.500 -0.103 0.000 1.090 73 K HN 0.951 nan 8.250 nan 0.000 0.450 74 A N 3.242 126.110 122.820 0.079 0.000 2.527 74 A HA 0.694 4.998 4.320 -0.027 0.000 0.293 74 A C -0.872 176.888 177.584 0.294 0.000 1.117 74 A CA -0.820 51.337 52.037 0.200 0.000 0.723 74 A CB 1.041 20.144 19.000 0.172 0.000 1.313 74 A HN 0.655 nan 8.150 nan 0.000 0.411 75 I N 1.729 122.439 120.570 0.233 0.000 2.321 75 I HA 0.465 4.619 4.170 -0.027 0.000 0.291 75 I C -0.297 175.997 176.117 0.294 0.000 0.998 75 I CA -0.674 60.773 61.300 0.245 0.000 1.227 75 I CB 1.482 39.559 38.000 0.128 0.000 1.368 75 I HN 0.553 nan 8.210 nan 0.000 0.466 76 V N 3.530 123.654 119.914 0.350 0.000 2.864 76 V HA 0.580 4.684 4.120 -0.027 0.000 0.314 76 V C -1.149 175.193 176.094 0.414 0.000 1.073 76 V CA -0.881 61.626 62.300 0.344 0.000 0.956 76 V CB 2.211 34.170 31.823 0.225 0.000 1.023 76 V HN 0.532 nan 8.190 nan 0.000 0.435 77 F N 3.412 123.473 119.950 0.184 0.000 2.403 77 F HA 0.843 5.354 4.527 -0.027 0.000 0.355 77 F C -0.173 175.631 175.800 0.006 0.000 1.119 77 F CA -0.797 57.157 58.000 -0.077 0.000 1.007 77 F CB 1.417 40.251 39.000 -0.276 0.000 1.194 77 F HN 0.730 nan 8.300 nan 0.000 0.443 78 R N 8.486 128.548 120.500 -0.729 0.000 2.412 78 R HA 0.499 4.823 4.340 -0.027 0.000 0.304 78 R C -3.061 172.537 176.300 -1.170 0.000 1.066 78 R CA -2.424 53.233 56.100 -0.739 0.000 0.923 78 R CB 1.041 31.006 30.300 -0.559 0.000 1.156 78 R HN 0.314 nan 8.270 nan 0.000 0.513 79 P HA 0.268 nan 4.420 nan 0.000 0.276 79 P C -1.097 175.746 177.300 -0.761 0.000 1.244 79 P CA -0.102 62.574 63.100 -0.706 0.000 0.801 79 P CB 0.883 32.417 31.700 -0.275 0.000 1.006 80 F N -0.925 118.971 119.950 -0.091 0.000 2.599 80 F HA 0.420 4.930 4.527 -0.027 0.000 0.311 80 F C 0.854 176.633 175.800 -0.036 0.000 1.076 80 F CA -1.207 56.757 58.000 -0.061 0.000 0.937 80 F CB 2.031 41.005 39.000 -0.043 0.000 1.282 80 F HN 0.145 nan 8.300 nan 0.000 0.460 81 K N 0.813 121.317 120.400 0.173 0.000 2.412 81 K HA 0.416 4.720 4.320 -0.027 0.000 0.281 81 K C 0.922 177.575 176.600 0.088 0.000 1.027 81 K CA 1.189 57.529 56.287 0.089 0.000 0.989 81 K CB 0.284 32.817 32.500 0.054 0.000 0.935 81 K HN 0.929 nan 8.250 nan 0.000 0.475 82 G N 2.678 111.516 108.800 0.064 0.000 2.213 82 G HA2 -0.287 3.657 3.960 -0.027 0.000 0.236 82 G HA3 -0.287 3.657 3.960 -0.027 0.000 0.236 82 G C -0.089 174.846 174.900 0.058 0.000 0.991 82 G CA 0.326 45.455 45.100 0.049 0.000 0.629 82 G HN 0.716 nan 8.290 nan 0.000 0.517 83 E N 0.730 120.984 120.200 0.089 0.000 2.313 83 E HA 0.504 4.837 4.350 -0.027 0.000 0.276 83 E C -0.092 176.554 176.600 0.076 0.000 1.031 83 E CA -0.577 55.880 56.400 0.095 0.000 0.857 83 E CB 1.168 30.958 29.700 0.149 0.000 1.040 83 E HN 0.161 nan 8.360 nan 0.000 0.408 84 V N 5.135 125.089 119.914 0.067 0.000 2.427 84 V HA 0.369 4.473 4.120 -0.027 0.000 0.286 84 V C -0.241 175.898 176.094 0.075 0.000 1.034 84 V CA -0.534 61.803 62.300 0.062 0.000 0.893 84 V CB 1.298 33.151 31.823 0.050 0.000 0.982 84 V HN 0.564 nan 8.190 nan 0.000 0.452 85 V N 2.641 122.602 119.914 0.078 0.000 3.007 85 V HA 0.526 4.630 4.120 -0.027 0.000 0.311 85 V C -1.053 175.084 176.094 0.072 0.000 1.120 85 V CA -1.020 61.336 62.300 0.094 0.000 0.980 85 V CB 2.487 34.388 31.823 0.129 0.000 1.033 85 V HN 0.719 nan 8.190 nan 0.000 0.429 86 D N 1.902 122.346 120.400 0.072 0.000 2.210 86 D HA 0.729 5.353 4.640 -0.027 0.000 0.249 86 D C -0.030 176.296 176.300 0.043 0.000 1.078 86 D CA 0.272 54.303 54.000 0.051 0.000 0.875 86 D CB 2.019 42.848 40.800 0.048 0.000 1.175 86 D HN 0.914 nan 8.370 nan 0.000 0.440 87 A N 1.677 124.515 122.820 0.029 0.000 2.435 87 A HA 0.694 4.998 4.320 -0.027 0.000 0.296 87 A C -0.921 176.673 177.584 0.017 0.000 1.147 87 A CA -0.658 51.392 52.037 0.020 0.000 0.775 87 A CB 1.448 20.460 19.000 0.020 0.000 1.340 87 A HN 0.317 nan 8.150 nan 0.000 0.427 88 V N 1.046 120.969 119.914 0.015 0.000 2.417 88 V HA 0.353 4.457 4.120 -0.027 0.000 0.291 88 V C -0.159 175.955 176.094 0.034 0.000 1.024 88 V CA -0.564 61.748 62.300 0.020 0.000 0.861 88 V CB 1.470 33.300 31.823 0.012 0.000 0.985 88 V HN 0.631 nan 8.190 nan 0.000 0.436 89 V N 4.771 124.709 119.914 0.040 0.000 2.508 89 V HA 0.163 4.267 4.120 -0.027 0.000 0.281 89 V C 1.417 177.557 176.094 0.077 0.000 1.041 89 V CA 0.799 63.136 62.300 0.062 0.000 1.016 89 V CB 1.065 32.925 31.823 0.062 0.000 0.984 89 V HN 1.111 nan 8.190 nan 0.000 0.478 90 T N 0.954 115.573 114.554 0.109 0.000 3.000 90 T HA 0.192 4.526 4.350 -0.027 0.000 0.248 90 T C 0.413 175.177 174.700 0.107 0.000 1.034 90 T CA 0.128 62.285 62.100 0.095 0.000 1.060 90 T CB 0.347 69.269 68.868 0.090 0.000 0.983 90 T HN 0.589 nan 8.240 nan 0.000 0.482 91 Q N 0.392 120.298 119.800 0.177 0.000 2.352 91 Q HA 0.536 4.860 4.340 -0.027 0.000 0.270 91 Q C -2.332 173.840 176.000 0.288 0.000 1.006 91 Q CA -0.704 55.209 55.803 0.182 0.000 0.880 91 Q CB 2.698 31.482 28.738 0.077 0.000 1.392 91 Q HN 0.174 nan 8.270 nan 0.000 0.401 92 V N 3.506 123.577 119.914 0.262 0.000 2.394 92 V HA 0.560 4.664 4.120 -0.027 0.000 0.282 92 V C -0.352 175.945 176.094 0.339 0.000 1.031 92 V CA -0.480 62.032 62.300 0.353 0.000 0.881 92 V CB 1.384 33.435 31.823 0.380 0.000 0.982 92 V HN 0.808 nan 8.190 nan 0.000 0.451 93 N N 2.207 121.096 118.700 0.315 0.000 2.525 93 N HA 0.372 5.096 4.740 -0.027 0.000 0.270 93 N C 0.722 176.025 175.510 -0.345 0.000 1.321 93 N CA -0.803 52.318 53.050 0.119 0.000 0.797 93 N CB 1.780 40.468 38.487 0.334 0.000 1.529 93 N HN 0.575 nan 8.380 nan 0.000 0.491 94 K N 0.073 120.107 120.400 -0.610 0.000 2.504 94 K HA 0.073 4.377 4.320 -0.027 0.000 0.195 94 K C 0.366 176.804 176.600 -0.269 0.000 1.036 94 K CA 0.837 56.558 56.287 -0.944 0.000 0.984 94 K CB 0.083 32.285 32.500 -0.495 0.000 0.788 94 K HN 0.205 nan 8.250 nan 0.000 0.488 95 V N 0.352 120.254 119.914 -0.021 0.000 3.174 95 V HA 0.196 4.300 4.120 -0.027 0.000 0.254 95 V C 1.051 177.251 176.094 0.177 0.000 1.120 95 V CA 0.882 63.267 62.300 0.141 0.000 1.114 95 V CB 0.395 32.367 31.823 0.249 0.000 0.756 95 V HN 0.711 nan 8.190 nan 0.000 0.467 96 G N -0.483 108.370 108.800 0.089 0.000 2.398 96 G HA2 0.299 4.243 3.960 -0.027 0.000 0.251 96 G HA3 0.299 4.243 3.960 -0.027 0.000 0.251 96 G C -2.308 172.420 174.900 -0.286 0.000 1.277 96 G CA -0.625 44.315 45.100 -0.268 0.000 0.927 96 G HN -0.096 nan 8.290 nan 0.000 0.477 97 L N 0.503 121.343 121.223 -0.639 0.000 2.349 97 L HA 0.765 5.089 4.340 -0.027 0.000 0.278 97 L C -1.118 175.539 176.870 -0.356 0.000 0.996 97 L CA -0.955 53.682 54.840 -0.338 0.000 0.825 97 L CB 1.079 42.922 42.059 -0.361 0.000 1.243 97 L HN 0.385 nan 8.230 nan 0.000 0.412 98 F N 2.377 122.372 119.950 0.074 0.000 2.391 98 F HA 0.595 5.105 4.527 -0.029 0.000 0.359 98 F C 0.940 176.785 175.800 0.074 0.000 1.122 98 F CA -0.364 57.737 58.000 0.168 0.000 1.120 98 F CB 1.486 40.599 39.000 0.189 0.000 1.142 98 F HN 0.516 nan 8.300 nan 0.000 0.483 99 T N -0.226 114.433 114.554 0.176 0.000 2.883 99 T HA 0.682 5.016 4.350 -0.027 0.000 0.284 99 T C -0.981 173.780 174.700 0.102 0.000 1.041 99 T CA -0.828 61.335 62.100 0.105 0.000 1.007 99 T CB 2.292 71.183 68.868 0.038 0.000 1.220 99 T HN 0.562 nan 8.240 nan 0.000 0.552 100 E N -0.007 120.225 120.200 0.053 0.000 2.291 100 E HA 0.455 4.789 4.350 -0.027 0.000 0.276 100 E C -1.473 175.112 176.600 -0.025 0.000 0.896 100 E CA -0.606 55.805 56.400 0.018 0.000 0.774 100 E CB 1.931 31.635 29.700 0.007 0.000 1.227 100 E HN 0.629 nan 8.360 nan 0.000 0.413 101 I N 4.198 124.726 120.570 -0.070 0.000 2.388 101 I HA 0.327 4.481 4.170 -0.027 0.000 0.281 101 I C 0.967 176.881 176.117 -0.338 0.000 1.046 101 I CA -0.154 61.061 61.300 -0.141 0.000 1.187 101 I CB 0.922 38.875 38.000 -0.078 0.000 1.351 101 I HN 0.890 nan 8.210 nan 0.000 0.472 102 G N 8.026 116.672 108.800 -0.257 0.000 2.634 102 G HA2 -0.275 3.669 3.960 -0.027 0.000 0.318 102 G HA3 -0.275 3.669 3.960 -0.027 0.000 0.318 102 G C -1.372 173.331 174.900 -0.328 0.000 1.207 102 G CA 0.382 45.306 45.100 -0.295 0.000 0.987 102 G HN 0.508 nan 8.290 nan 0.000 0.547 103 P HA 0.226 nan 4.420 nan 0.000 0.257 103 P C 0.708 177.639 177.300 -0.615 0.000 1.241 103 P CA 0.597 63.369 63.100 -0.547 0.000 0.816 103 P CB 0.316 31.589 31.700 -0.712 0.000 1.150 104 M N 1.340 120.626 119.600 -0.523 0.000 2.300 104 M HA 0.341 4.805 4.480 -0.027 0.000 0.348 104 M C -0.205 176.101 176.300 0.010 0.000 1.151 104 M CA -0.574 54.631 55.300 -0.158 0.000 1.046 104 M CB 1.820 34.475 32.600 0.093 0.000 1.647 104 M HN -0.189 nan 8.290 nan 0.000 0.451 105 S N 3.907 119.687 115.700 0.135 0.000 2.610 105 S HA 0.590 5.044 4.470 -0.027 0.000 0.273 105 S C -0.618 174.114 174.600 0.219 0.000 1.274 105 S CA -0.800 57.494 58.200 0.156 0.000 1.023 105 S CB 1.477 64.774 63.200 0.162 0.000 0.962 105 S HN 0.875 nan 8.310 nan 0.000 0.523 106 C N 3.913 123.327 119.300 0.191 0.000 2.551 106 C HA 0.724 5.168 4.460 -0.027 0.000 0.332 106 C C -1.217 173.870 174.990 0.161 0.000 1.139 106 C CA -0.920 58.210 59.018 0.187 0.000 1.328 106 C CB 0.046 27.856 27.740 0.116 0.000 1.903 106 C HN 0.908 nan 8.230 nan 0.000 0.459 107 F N 6.653 126.593 119.950 -0.016 0.000 2.427 107 F HA 0.745 5.255 4.527 -0.028 0.000 0.346 107 F C -0.333 175.364 175.800 -0.171 0.000 1.120 107 F CA -1.058 56.825 58.000 -0.195 0.000 1.033 107 F CB 0.938 39.782 39.000 -0.261 0.000 1.126 107 F HN 0.540 nan 8.300 nan 0.000 0.462 108 I N 5.400 125.360 120.570 -1.018 0.000 2.330 108 I HA 0.151 4.305 4.170 -0.027 0.000 0.286 108 I C 0.236 175.669 176.117 -1.140 0.000 1.025 108 I CA -0.536 60.301 61.300 -0.771 0.000 1.197 108 I CB 1.127 38.823 38.000 -0.505 0.000 1.358 108 I HN 0.554 nan 8.210 nan 0.000 0.467 109 S N 5.498 120.761 115.700 -0.728 0.000 2.560 109 S HA 0.043 4.497 4.470 -0.027 0.000 0.284 109 S C 1.514 175.947 174.600 -0.278 0.000 1.327 109 S CA -0.086 57.873 58.200 -0.400 0.000 1.055 109 S CB 0.613 63.809 63.200 -0.007 0.000 0.868 109 S HN 0.726 nan 8.310 nan 0.000 0.506 110 R N 2.639 123.044 120.500 -0.160 0.000 2.105 110 R HA -0.168 4.156 4.340 -0.027 0.000 0.239 110 R C 2.075 178.364 176.300 -0.019 0.000 1.135 110 R CA 1.780 57.828 56.100 -0.087 0.000 0.967 110 R CB -0.503 29.830 30.300 0.056 0.000 0.861 110 R HN 0.919 nan 8.270 nan 0.000 0.442 111 H N -0.370 118.671 119.070 -0.048 0.000 2.518 111 H HA -0.001 4.539 4.556 -0.027 0.000 0.289 111 H C 0.411 175.710 175.328 -0.048 0.000 1.051 111 H CA 1.517 57.551 56.048 -0.024 0.000 1.280 111 H CB 0.329 30.090 29.762 -0.002 0.000 1.380 111 H HN 0.191 nan 8.280 nan 0.000 0.566 112 S N 0.371 116.045 115.700 -0.043 0.000 2.582 112 S HA 0.267 4.721 4.470 -0.027 0.000 0.234 112 S C 0.447 174.965 174.600 -0.137 0.000 0.961 112 S CA -0.302 57.848 58.200 -0.083 0.000 0.953 112 S CB 0.449 63.612 63.200 -0.061 0.000 0.800 112 S HN 0.199 nan 8.310 nan 0.000 0.471 113 I N 2.678 123.157 120.570 -0.153 0.000 2.377 113 I HA 0.349 4.503 4.170 -0.027 0.000 0.293 113 I C -2.552 173.509 176.117 -0.093 0.000 0.987 113 I CA -2.697 58.513 61.300 -0.150 0.000 1.185 113 I CB 1.636 39.510 38.000 -0.209 0.000 1.341 113 I HN -0.129 nan 8.210 nan 0.000 0.455 114 P HA -0.028 nan 4.420 nan 0.000 0.266 114 P C 0.610 177.899 177.300 -0.017 0.000 1.193 114 P CA 0.083 63.153 63.100 -0.049 0.000 0.770 114 P CB 0.519 32.194 31.700 -0.042 0.000 0.836 115 S N 0.780 116.469 115.700 -0.019 0.000 2.474 115 S HA -0.166 4.288 4.470 -0.027 0.000 0.235 115 S C 1.180 175.796 174.600 0.025 0.000 0.997 115 S CA 1.000 59.203 58.200 0.005 0.000 0.949 115 S CB -0.761 62.434 63.200 -0.009 0.000 0.766 115 S HN 0.438 nan 8.310 nan 0.000 0.517 116 E N 1.266 121.476 120.200 0.017 0.000 2.338 116 E HA 0.098 4.431 4.350 -0.027 0.000 0.197 116 E C 0.387 177.015 176.600 0.048 0.000 1.007 116 E CA 0.539 56.952 56.400 0.022 0.000 0.849 116 E CB -0.261 29.443 29.700 0.007 0.000 0.774 116 E HN 0.473 nan 8.360 nan 0.000 0.506 117 M N 2.604 122.253 119.600 0.083 0.000 2.923 117 M HA 0.109 4.573 4.480 -0.027 0.000 0.311 117 M C -0.155 176.274 176.300 0.215 0.000 1.376 117 M CA -0.031 55.363 55.300 0.157 0.000 1.468 117 M CB -0.802 31.915 32.600 0.195 0.000 1.151 117 M HN 0.109 nan 8.290 nan 0.000 0.517 118 E N 1.184 121.447 120.200 0.104 0.000 2.404 118 E HA 0.170 4.504 4.350 -0.027 0.000 0.261 118 E C -0.920 175.654 176.600 -0.043 0.000 1.074 118 E CA -0.430 56.005 56.400 0.058 0.000 0.917 118 E CB 0.845 30.549 29.700 0.006 0.000 0.965 118 E HN 0.340 nan 8.360 nan 0.000 0.433 119 F N 2.216 121.983 119.950 -0.304 0.000 2.384 119 F HA 0.257 4.777 4.527 -0.011 0.000 0.338 119 F C -0.622 174.987 175.800 -0.319 0.000 1.103 119 F CA -0.916 56.707 58.000 -0.629 0.000 1.157 119 F CB 1.255 39.904 39.000 -0.585 0.000 1.167 119 F HN 0.489 nan 8.300 nan 0.000 0.529 120 D N 8.048 127.758 120.400 -1.150 0.000 2.389 120 D HA 0.310 4.934 4.640 -0.027 0.000 0.256 120 D C -2.124 173.537 176.300 -1.066 0.000 1.239 120 D CA -2.294 51.177 54.000 -0.883 0.000 0.925 120 D CB 1.799 42.355 40.800 -0.407 0.000 1.145 120 D HN 0.260 nan 8.370 nan 0.000 0.542 121 P HA -0.065 nan 4.420 nan 0.000 0.218 121 P C 0.765 177.911 177.300 -0.256 0.000 1.152 121 P CA 0.555 63.311 63.100 -0.573 0.000 0.826 121 P CB 0.598 32.130 31.700 -0.281 0.000 0.790 122 N N 0.113 118.667 118.700 -0.243 0.000 2.459 122 N HA -0.050 4.674 4.740 -0.027 0.000 0.181 122 N C 1.134 176.572 175.510 -0.119 0.000 1.046 122 N CA 0.434 53.400 53.050 -0.140 0.000 0.904 122 N CB -0.523 37.891 38.487 -0.121 0.000 0.964 122 N HN 0.169 nan 8.380 nan 0.000 0.444 123 S N 0.496 116.103 115.700 -0.155 0.000 2.566 123 S HA 0.100 4.554 4.470 -0.027 0.000 0.280 123 S C 1.569 176.132 174.600 -0.062 0.000 1.343 123 S CA 0.386 58.523 58.200 -0.104 0.000 1.036 123 S CB 0.383 63.513 63.200 -0.117 0.000 0.866 123 S HN 0.474 nan 8.310 nan 0.000 0.526 124 N N 4.373 123.050 118.700 -0.038 0.000 2.004 124 N HA -0.028 4.696 4.740 -0.027 0.000 0.196 124 N C -1.914 173.591 175.510 -0.008 0.000 1.080 124 N CA 1.489 54.527 53.050 -0.019 0.000 0.881 124 N CB -2.432 36.048 38.487 -0.012 0.000 1.073 124 N HN 0.680 nan 8.380 nan 0.000 0.439 125 P HA 0.354 nan 4.420 nan 0.000 0.287 125 P C -2.491 174.824 177.300 0.026 0.000 1.281 125 P CA -1.184 61.930 63.100 0.023 0.000 0.781 125 P CB 1.318 33.038 31.700 0.033 0.000 0.903 126 P HA -0.069 nan 4.420 nan 0.000 0.266 126 P C -0.246 177.112 177.300 0.097 0.000 1.186 126 P CA 0.445 63.574 63.100 0.048 0.000 0.767 126 P CB 0.209 32.011 31.700 0.170 0.000 0.820 127 C N 1.320 120.646 119.300 0.043 0.000 3.284 127 C HA 0.613 5.057 4.460 -0.027 0.000 0.348 127 C C -1.859 173.175 174.990 0.073 0.000 1.448 127 C CA -0.859 58.239 59.018 0.133 0.000 1.223 127 C CB 0.413 28.198 27.740 0.075 0.000 1.588 127 C HN 0.416 nan 8.230 nan 0.000 0.451 128 Y N 1.846 122.218 120.300 0.119 0.000 2.350 128 Y HA 0.704 5.247 4.550 -0.013 0.000 0.338 128 Y C 0.391 176.320 175.900 0.049 0.000 0.961 128 Y CA -0.094 58.074 58.100 0.113 0.000 1.100 128 Y CB 1.520 40.044 38.460 0.107 0.000 1.179 128 Y HN 0.894 nan 8.280 nan 0.000 0.454 129 K N -0.611 119.858 120.400 0.114 0.000 2.495 129 K HA 0.761 5.065 4.320 -0.027 0.000 0.268 129 K C -1.129 175.502 176.600 0.052 0.000 1.008 129 K CA -1.128 55.199 56.287 0.068 0.000 0.882 129 K CB 1.570 34.081 32.500 0.019 0.000 1.443 129 K HN 0.454 nan 8.250 nan 0.000 0.447 130 T N -1.253 113.322 114.554 0.034 0.000 2.889 130 T HA 0.168 4.502 4.350 -0.027 0.000 0.291 130 T C 1.495 176.199 174.700 0.007 0.000 0.995 130 T CA -0.732 61.381 62.100 0.022 0.000 1.092 130 T CB 0.799 69.675 68.868 0.014 0.000 0.954 130 T HN 0.879 nan 8.240 nan 0.000 0.506 131 M N 0.344 119.945 119.600 0.002 0.000 2.337 131 M HA -0.133 4.331 4.480 -0.027 0.000 0.261 131 M C 1.254 177.550 176.300 -0.007 0.000 1.067 131 M CA 2.051 57.346 55.300 -0.007 0.000 1.074 131 M CB -0.839 31.758 32.600 -0.006 0.000 1.395 131 M HN 0.613 nan 8.290 nan 0.000 0.431 132 D N 1.035 121.433 120.400 -0.004 0.000 2.371 132 D HA 0.067 4.691 4.640 -0.027 0.000 0.221 132 D C 1.354 177.652 176.300 -0.003 0.000 0.986 132 D CA 1.722 55.720 54.000 -0.004 0.000 0.899 132 D CB 0.080 40.879 40.800 -0.003 0.000 0.902 132 D HN 0.669 nan 8.370 nan 0.000 0.530 133 E N -0.250 119.949 120.200 -0.003 0.000 3.562 133 E HA -0.404 3.930 4.350 -0.027 0.000 0.298 133 E C 1.091 177.693 176.600 0.003 0.000 0.830 133 E CA 1.506 57.904 56.400 -0.002 0.000 1.013 133 E CB -2.908 26.788 29.700 -0.007 0.000 1.510 133 E HN 0.574 nan 8.360 nan 0.000 0.463 134 D N -0.827 119.574 120.400 0.003 0.000 2.087 134 D HA 0.038 4.662 4.640 -0.027 0.000 0.192 134 D C 0.880 177.184 176.300 0.008 0.000 0.993 134 D CA 1.625 55.627 54.000 0.003 0.000 0.828 134 D CB 0.066 40.866 40.800 0.001 0.000 0.968 134 D HN 0.761 nan 8.370 nan 0.000 0.448 135 I N 0.569 121.146 120.570 0.012 0.000 2.378 135 I HA 0.278 4.432 4.170 -0.027 0.000 0.291 135 I C -1.022 175.114 176.117 0.032 0.000 0.992 135 I CA -0.756 60.555 61.300 0.018 0.000 1.154 135 I CB 2.198 40.207 38.000 0.014 0.000 1.315 135 I HN -0.236 nan 8.210 nan 0.000 0.448 136 V N 7.730 127.665 119.914 0.035 0.000 2.525 136 V HA 0.462 4.566 4.120 -0.027 0.000 0.299 136 V C -0.200 175.931 176.094 0.062 0.000 1.034 136 V CA -0.460 61.870 62.300 0.050 0.000 0.863 136 V CB 2.182 34.027 31.823 0.036 0.000 0.999 136 V HN 0.473 nan 8.190 nan 0.000 0.423 137 I N 5.742 126.369 120.570 0.096 0.000 2.378 137 I HA 0.597 4.751 4.170 -0.027 0.000 0.291 137 I C 0.003 176.200 176.117 0.133 0.000 0.992 137 I CA -0.204 61.155 61.300 0.098 0.000 1.154 137 I CB 1.670 39.726 38.000 0.093 0.000 1.315 137 I HN 0.846 nan 8.210 nan 0.000 0.448 138 Q N 4.422 124.284 119.800 0.103 0.000 2.831 138 Q HA 0.411 4.735 4.340 -0.027 0.000 0.322 138 Q C -0.913 175.144 176.000 0.096 0.000 0.923 138 Q CA -1.087 54.785 55.803 0.115 0.000 0.767 138 Q CB 1.224 30.013 28.738 0.085 0.000 1.469 138 Q HN 0.505 nan 8.270 nan 0.000 0.496 139 Q N 0.232 120.090 119.800 0.096 0.000 2.304 139 Q HA -0.034 4.290 4.340 -0.027 0.000 0.301 139 Q C -0.695 175.339 176.000 0.056 0.000 1.063 139 Q CA 1.694 57.545 55.803 0.080 0.000 0.947 139 Q CB 0.153 28.935 28.738 0.074 0.000 1.201 139 Q HN 0.793 nan 8.270 nan 0.000 0.389 140 D N 1.296 121.725 120.400 0.050 0.000 2.876 140 D HA -0.159 4.465 4.640 -0.027 0.000 0.196 140 D C -1.268 175.051 176.300 0.032 0.000 1.014 140 D CA 1.218 55.239 54.000 0.035 0.000 1.012 140 D CB -0.647 40.170 40.800 0.029 0.000 1.080 140 D HN 0.674 nan 8.370 nan 0.000 0.438 141 D N 0.836 121.259 120.400 0.038 0.000 2.313 141 D HA 0.308 4.932 4.640 -0.027 0.000 0.247 141 D C 0.218 176.534 176.300 0.027 0.000 1.094 141 D CA 0.120 54.139 54.000 0.032 0.000 0.925 141 D CB 0.695 41.518 40.800 0.038 0.000 1.188 141 D HN 0.224 nan 8.370 nan 0.000 0.430 142 E N 0.954 121.168 120.200 0.023 0.000 2.146 142 E HA 0.405 4.739 4.350 -0.027 0.000 0.282 142 E C -0.177 176.434 176.600 0.019 0.000 0.989 142 E CA -0.416 55.996 56.400 0.020 0.000 0.799 142 E CB 1.132 30.844 29.700 0.019 0.000 1.088 142 E HN 0.371 nan 8.360 nan 0.000 0.397 143 I N -0.848 119.731 120.570 0.015 0.000 2.846 143 I HA 0.581 4.735 4.170 -0.027 0.000 0.307 143 I C -0.538 175.587 176.117 0.014 0.000 1.053 143 I CA -1.237 60.069 61.300 0.010 0.000 1.050 143 I CB 1.998 39.994 38.000 -0.007 0.000 1.239 143 I HN 0.188 nan 8.210 nan 0.000 0.439 144 R N 3.730 124.240 120.500 0.016 0.000 2.255 144 R HA 0.634 4.958 4.340 -0.027 0.000 0.326 144 R C -1.183 175.126 176.300 0.016 0.000 0.986 144 R CA -0.694 55.422 56.100 0.027 0.000 0.847 144 R CB 1.741 32.066 30.300 0.042 0.000 1.111 144 R HN 0.687 nan 8.270 nan 0.000 0.452 145 L N 0.036 121.271 121.223 0.019 0.000 2.309 145 L HA 0.710 5.034 4.340 -0.027 0.000 0.261 145 L C -0.794 176.091 176.870 0.025 0.000 1.021 145 L CA -0.996 53.848 54.840 0.007 0.000 0.823 145 L CB 1.442 43.494 42.059 -0.012 0.000 1.366 145 L HN 0.277 nan 8.230 nan 0.000 0.423 146 K N 1.605 122.015 120.400 0.017 0.000 2.274 146 K HA 0.626 4.930 4.320 -0.027 0.000 0.262 146 K C -1.114 175.502 176.600 0.027 0.000 0.961 146 K CA -0.426 55.878 56.287 0.029 0.000 0.833 146 K CB 1.083 33.598 32.500 0.025 0.000 1.102 146 K HN 0.757 nan 8.250 nan 0.000 0.436 147 I N 5.717 126.312 120.570 0.042 0.000 2.452 147 I HA -0.014 4.140 4.170 -0.027 0.000 0.287 147 I C 0.748 176.887 176.117 0.036 0.000 1.079 147 I CA -0.299 61.027 61.300 0.043 0.000 1.387 147 I CB 1.251 39.283 38.000 0.055 0.000 1.404 147 I HN 0.579 nan 8.210 nan 0.000 0.522 148 V N 5.708 125.640 119.914 0.029 0.000 3.174 148 V HA 0.235 4.338 4.120 -0.027 0.000 0.254 148 V C 0.925 177.032 176.094 0.022 0.000 1.120 148 V CA 0.746 63.062 62.300 0.025 0.000 1.114 148 V CB 0.138 31.975 31.823 0.023 0.000 0.756 148 V HN 0.933 nan 8.190 nan 0.000 0.467 149 G N -0.403 108.407 108.800 0.018 0.000 2.667 149 G HA2 0.556 4.500 3.960 -0.027 0.000 0.294 149 G HA3 0.556 4.500 3.960 -0.027 0.000 0.294 149 G C -0.888 173.987 174.900 -0.041 0.000 1.467 149 G CA 0.190 45.285 45.100 -0.007 0.000 0.852 149 G HN 0.117 nan 8.290 nan 0.000 0.521 150 T N -1.083 113.411 114.554 -0.099 0.000 2.916 150 T HA 0.887 5.221 4.350 -0.027 0.000 0.292 150 T C -0.606 173.903 174.700 -0.317 0.000 1.055 150 T CA -1.000 60.987 62.100 -0.188 0.000 1.009 150 T CB 2.812 71.588 68.868 -0.154 0.000 1.118 150 T HN 0.558 nan 8.240 nan 0.000 0.497 151 R N 0.097 120.252 120.500 -0.574 0.000 2.740 151 R HA 0.711 5.035 4.340 -0.027 0.000 0.273 151 R C -1.906 174.058 176.300 -0.561 0.000 0.998 151 R CA -0.799 54.889 56.100 -0.687 0.000 0.900 151 R CB 2.341 31.870 30.300 -1.285 0.000 1.223 151 R HN 0.632 nan 8.270 nan 0.000 0.466 152 V N 1.000 120.737 119.914 -0.294 0.000 2.419 152 V HA 0.518 4.622 4.120 -0.027 0.000 0.287 152 V C -1.223 174.855 176.094 -0.026 0.000 1.017 152 V CA -0.083 62.130 62.300 -0.145 0.000 0.844 152 V CB 1.237 32.976 31.823 -0.140 0.000 1.011 152 V HN 0.881 nan 8.190 nan 0.000 0.429 153 D N 4.286 124.743 120.400 0.095 0.000 2.462 153 D HA 0.625 5.249 4.640 -0.027 0.000 0.245 153 D C 0.419 176.774 176.300 0.091 0.000 1.122 153 D CA 0.159 54.239 54.000 0.133 0.000 0.864 153 D CB 1.475 42.434 40.800 0.266 0.000 1.098 153 D HN 1.895 nan 8.370 nan 0.000 0.541 154 K N 0.265 120.691 120.400 0.044 0.000 3.585 154 K HA 0.145 4.449 4.320 -0.027 0.000 0.275 154 K C 1.381 177.990 176.600 0.015 0.000 1.026 154 K CA 1.788 58.093 56.287 0.030 0.000 0.800 154 K CB -3.054 29.471 32.500 0.040 0.000 1.401 154 K HN 2.563 nan 8.250 nan 0.000 0.453 155 N N -1.782 116.909 118.700 -0.015 0.000 2.805 155 N HA -0.255 4.469 4.740 -0.027 0.000 0.241 155 N C 0.357 175.804 175.510 -0.106 0.000 1.007 155 N CA 2.610 55.628 53.050 -0.054 0.000 0.961 155 N CB -1.580 36.888 38.487 -0.032 0.000 1.121 155 N HN 1.776 nan 8.380 nan 0.000 0.600 156 D N -0.799 119.575 120.400 -0.043 0.000 2.193 156 D HA 0.697 5.321 4.640 -0.027 0.000 0.244 156 D C -0.039 176.265 176.300 0.007 0.000 1.064 156 D CA -0.407 53.571 54.000 -0.037 0.000 0.845 156 D CB 0.846 41.726 40.800 0.133 0.000 1.148 156 D HN 0.551 nan 8.370 nan 0.000 0.464 157 I N 3.972 124.484 120.570 -0.096 0.000 2.437 157 I HA 0.441 4.595 4.170 -0.027 0.000 0.298 157 I C -0.455 175.861 176.117 0.332 0.000 0.984 157 I CA -0.927 60.381 61.300 0.013 0.000 1.214 157 I CB 0.868 38.803 38.000 -0.109 0.000 1.365 157 I HN 0.342 nan 8.210 nan 0.000 0.469 158 F N 3.678 123.712 119.950 0.139 0.000 2.626 158 F HA 0.945 5.456 4.527 -0.027 0.000 0.311 158 F C -0.776 175.091 175.800 0.112 0.000 1.088 158 F CA -0.873 57.220 58.000 0.154 0.000 0.949 158 F CB 1.288 40.364 39.000 0.128 0.000 1.322 158 F HN 0.444 nan 8.300 nan 0.000 0.461 159 A N 1.698 124.707 122.820 0.315 0.000 2.485 159 A HA 0.897 5.200 4.320 -0.027 0.000 0.292 159 A C -1.524 176.207 177.584 0.245 0.000 1.147 159 A CA -1.004 51.129 52.037 0.161 0.000 0.750 159 A CB 1.532 20.598 19.000 0.109 0.000 1.331 159 A HN 0.812 nan 8.150 nan 0.000 0.419 160 I N 0.610 121.269 120.570 0.149 0.000 2.465 160 I HA 0.569 4.723 4.170 -0.027 0.000 0.291 160 I C 0.556 176.709 176.117 0.060 0.000 1.014 160 I CA -0.444 60.943 61.300 0.144 0.000 1.093 160 I CB 2.160 40.252 38.000 0.152 0.000 1.267 160 I HN 0.796 nan 8.210 nan 0.000 0.431 161 G N 2.864 111.665 108.800 0.003 0.000 2.788 161 G HA2 0.680 4.624 3.960 -0.027 0.000 0.293 161 G HA3 0.680 4.624 3.960 -0.027 0.000 0.293 161 G C -1.464 173.392 174.900 -0.073 0.000 1.305 161 G CA -0.467 44.616 45.100 -0.028 0.000 1.005 161 G HN 0.489 nan 8.290 nan 0.000 0.496 162 S N -1.496 114.169 115.700 -0.059 0.000 2.564 162 S HA 0.531 4.985 4.470 -0.027 0.000 0.274 162 S C -0.878 173.681 174.600 -0.068 0.000 1.124 162 S CA -0.508 57.650 58.200 -0.070 0.000 0.869 162 S CB 1.679 64.859 63.200 -0.033 0.000 1.105 162 S HN 0.322 nan 8.310 nan 0.000 0.472 163 L N 3.621 124.792 121.223 -0.086 0.000 3.014 163 L HA 0.430 4.754 4.340 -0.027 0.000 0.263 163 L C 1.321 178.156 176.870 -0.059 0.000 1.207 163 L CA 0.174 54.969 54.840 -0.074 0.000 1.017 163 L CB 0.270 42.266 42.059 -0.106 0.000 1.360 163 L HN 0.668 nan 8.230 nan 0.000 0.560 164 M N -1.214 118.355 119.600 -0.051 0.000 2.319 164 M HA 0.028 4.492 4.480 -0.027 0.000 0.265 164 M C 0.345 176.628 176.300 -0.028 0.000 1.068 164 M CA 0.853 56.126 55.300 -0.044 0.000 1.118 164 M CB -0.683 31.893 32.600 -0.040 0.000 1.395 164 M HN 0.094 nan 8.290 nan 0.000 0.435 165 D N 1.215 121.608 120.400 -0.011 0.000 2.383 165 D HA 0.107 4.731 4.640 -0.027 0.000 0.248 165 D C -0.162 176.139 176.300 0.003 0.000 1.170 165 D CA -0.134 53.870 54.000 0.008 0.000 0.977 165 D CB 0.742 41.563 40.800 0.034 0.000 1.120 165 D HN 0.116 nan 8.370 nan 0.000 0.481 166 D N -0.105 120.305 120.400 0.017 0.000 2.399 166 D HA -0.010 4.614 4.640 -0.027 0.000 0.241 166 D C 0.152 176.494 176.300 0.069 0.000 1.133 166 D CA 0.390 54.355 54.000 -0.058 0.000 0.890 166 D CB 0.444 41.227 40.800 -0.029 0.000 1.201 166 D HN 0.428 nan 8.370 nan 0.000 0.432 167 Y N -1.499 118.799 120.300 -0.003 0.000 4.032 167 Y HA -0.251 4.284 4.550 -0.025 0.000 0.230 167 Y C -0.083 175.816 175.900 -0.002 0.000 1.202 167 Y CA 0.033 58.132 58.100 -0.001 0.000 1.878 167 Y CB -1.783 36.678 38.460 0.001 0.000 1.586 167 Y HN 0.288 nan 8.280 nan 0.000 0.673 168 L N -0.948 120.310 121.223 0.058 0.000 2.301 168 L HA 0.926 5.250 4.340 -0.027 0.000 0.264 168 L C 0.924 177.797 176.870 0.004 0.000 1.016 168 L CA -0.331 54.532 54.840 0.037 0.000 0.821 168 L CB 2.123 44.193 42.059 0.017 0.000 1.346 168 L HN 0.282 nan 8.230 nan 0.000 0.429 169 G N 0.434 109.234 108.800 -0.001 0.000 2.384 169 G HA2 -0.125 3.819 3.960 -0.027 0.000 0.200 169 G HA3 -0.125 3.819 3.960 -0.027 0.000 0.200 169 G C -1.263 173.638 174.900 0.003 0.000 1.205 169 G CA -0.628 44.465 45.100 -0.012 0.000 1.116 169 G HN 0.490 nan 8.290 nan 0.000 0.547 170 L N 0.539 121.765 121.223 0.005 0.000 2.514 170 L HA 0.539 4.863 4.340 -0.027 0.000 0.280 170 L C 0.903 177.786 176.870 0.021 0.000 1.223 170 L CA 0.266 55.114 54.840 0.015 0.000 0.864 170 L CB 0.824 42.893 42.059 0.017 0.000 1.118 170 L HN 0.825 nan 8.230 nan 0.000 0.494 171 V N 0.000 119.928 119.914 0.023 0.000 2.409 171 V HA 0.000 4.104 4.120 -0.027 0.000 0.244 171 V CA 0.000 62.316 62.300 0.027 0.000 1.235 171 V CB 0.000 31.840 31.823 0.027 0.000 1.184 171 V HN 0.000 nan 8.190 nan 0.000 0.556