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 111l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKNELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.762 176.300 -0.897 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.874 0.000 0.988 1 M CB 0.000 31.714 32.600 -1.476 0.000 1.302 2 N N 2.205 120.470 118.700 -0.726 0.000 3.039 2 N HA 0.478 5.217 4.740 -0.001 0.000 0.257 2 N C -0.068 175.291 175.510 -0.251 0.000 1.497 2 N CA -0.693 52.156 53.050 -0.336 0.000 0.861 2 N CB 0.291 38.738 38.487 -0.067 0.000 1.479 2 N HN 0.614 nan 8.380 nan 0.000 0.547 3 I N -0.341 120.187 120.570 -0.071 0.000 2.248 3 I HA -0.072 4.097 4.170 -0.001 0.000 0.248 3 I C 1.099 177.063 176.117 -0.256 0.000 1.107 3 I CA 1.534 62.732 61.300 -0.169 0.000 1.373 3 I CB -0.446 37.414 38.000 -0.234 0.000 1.055 3 I HN 0.595 nan 8.210 nan 0.000 0.418 4 F N 0.861 120.743 119.950 -0.114 0.000 2.113 4 F HA -0.140 4.386 4.527 -0.001 0.000 0.297 4 F C 2.502 178.342 175.800 0.067 0.000 1.103 4 F CA 1.779 59.761 58.000 -0.029 0.000 1.248 4 F CB -0.725 38.224 39.000 -0.085 0.000 0.999 4 F HN 0.093 nan 8.300 nan 0.000 0.475 5 E N -0.128 120.133 120.200 0.102 0.000 2.106 5 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 5 E C 2.189 178.728 176.600 -0.101 0.000 0.984 5 E CA 1.240 57.629 56.400 -0.019 0.000 0.806 5 E CB -0.273 29.343 29.700 -0.141 0.000 0.750 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.750 120.208 119.600 -0.237 0.000 2.067 6 M HA -0.172 4.308 4.480 -0.001 0.000 0.260 6 M C 2.140 178.340 176.300 -0.167 0.000 1.069 6 M CA 1.506 56.580 55.300 -0.377 0.000 1.117 6 M CB -0.014 32.305 32.600 -0.468 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.094 121.062 121.223 -0.112 0.000 2.131 7 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 7 L C 2.633 179.435 176.870 -0.113 0.000 1.092 7 L CA 1.230 55.999 54.840 -0.120 0.000 0.759 7 L CB -0.590 41.346 42.059 -0.205 0.000 0.903 7 L HN 0.367 nan 8.230 nan 0.000 0.435 8 R N 0.665 121.132 120.500 -0.055 0.000 2.120 8 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 8 R C 2.028 178.292 176.300 -0.060 0.000 1.123 8 R CA 1.475 57.498 56.100 -0.129 0.000 0.975 8 R CB -0.352 29.921 30.300 -0.044 0.000 0.866 8 R HN 0.276 nan 8.270 nan 0.000 0.446 9 I N 0.354 120.927 120.570 0.005 0.000 2.233 9 I HA -0.210 3.959 4.170 -0.001 0.000 0.243 9 I C 1.394 177.556 176.117 0.074 0.000 1.093 9 I CA 1.409 62.746 61.300 0.062 0.000 1.380 9 I CB -0.221 37.880 38.000 0.169 0.000 1.067 9 I HN 0.181 nan 8.210 nan 0.000 0.413 10 D N 0.338 120.803 120.400 0.107 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 10 D C 2.005 178.348 176.300 0.071 0.000 0.969 10 D CA 1.010 55.079 54.000 0.115 0.000 0.842 10 D CB 0.006 40.907 40.800 0.168 0.000 0.957 10 D HN 0.337 nan 8.370 nan 0.000 0.484 11 E N -0.098 120.117 120.200 0.025 0.000 2.389 11 E HA 0.222 4.572 4.350 -0.001 0.000 0.199 11 E C 1.375 177.973 176.600 -0.003 0.000 0.978 11 E CA 0.428 56.855 56.400 0.047 0.000 0.912 11 E CB 0.804 30.534 29.700 0.051 0.000 0.907 11 E HN 0.167 nan 8.360 nan 0.000 0.494 12 G N 1.787 110.556 108.800 -0.052 0.000 2.697 12 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.240 12 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.240 12 G C -0.750 174.088 174.900 -0.104 0.000 1.346 12 G CA -0.016 45.035 45.100 -0.081 0.000 0.887 12 G HN 0.225 nan 8.290 nan 0.000 0.569 13 L N -0.522 120.637 121.223 -0.107 0.000 2.470 13 L HA 0.897 5.237 4.340 -0.001 0.000 0.268 13 L C -0.239 176.576 176.870 -0.093 0.000 0.964 13 L CA -0.642 54.149 54.840 -0.083 0.000 0.839 13 L CB 1.884 43.902 42.059 -0.069 0.000 1.276 13 L HN 0.840 nan 8.230 nan 0.000 0.403 14 R N 5.295 125.765 120.500 -0.051 0.000 2.538 14 R HA 0.472 4.811 4.340 -0.001 0.000 0.292 14 R C -0.160 176.192 176.300 0.086 0.000 1.008 14 R CA -0.697 55.373 56.100 -0.051 0.000 0.896 14 R CB 1.852 31.983 30.300 -0.282 0.000 1.187 14 R HN 0.719 nan 8.270 nan 0.000 0.440 15 L N 1.442 122.701 121.223 0.061 0.000 2.592 15 L HA 0.190 4.529 4.340 -0.001 0.000 0.227 15 L C 0.355 177.282 176.870 0.094 0.000 1.127 15 L CA 0.407 55.292 54.840 0.075 0.000 0.884 15 L CB -0.179 41.905 42.059 0.042 0.000 1.065 15 L HN 0.341 nan 8.230 nan 0.000 0.457 16 K N 0.632 121.111 120.400 0.132 0.000 2.371 16 K HA 0.442 4.761 4.320 -0.001 0.000 0.251 16 K C -0.349 176.383 176.600 0.221 0.000 0.934 16 K CA -0.580 55.788 56.287 0.135 0.000 0.798 16 K CB 1.589 34.148 32.500 0.099 0.000 1.204 16 K HN -0.123 nan 8.250 nan 0.000 0.427 17 I N 5.263 125.927 120.570 0.158 0.000 2.845 17 I HA -0.044 4.125 4.170 -0.001 0.000 0.296 17 I C -0.198 176.077 176.117 0.263 0.000 1.216 17 I CA 0.610 62.005 61.300 0.158 0.000 1.438 17 I CB -0.227 37.810 38.000 0.062 0.000 1.342 17 I HN 0.645 nan 8.210 nan 0.000 0.577 18 Y N 4.506 124.910 120.300 0.173 0.000 2.644 18 Y HA 0.624 5.173 4.550 -0.001 0.000 0.338 18 Y C -1.073 174.918 175.900 0.152 0.000 1.119 18 Y CA -1.597 56.592 58.100 0.148 0.000 1.060 18 Y CB 0.926 39.437 38.460 0.086 0.000 1.294 18 Y HN 0.265 nan 8.280 nan 0.000 0.472 19 K N 2.309 122.794 120.400 0.142 0.000 2.156 19 K HA 0.199 4.519 4.320 -0.001 0.000 0.271 19 K C -0.802 175.836 176.600 0.063 0.000 0.995 19 K CA -0.778 55.473 56.287 -0.060 0.000 0.890 19 K CB 1.063 33.490 32.500 -0.122 0.000 1.073 19 K HN 0.876 nan 8.250 nan 0.000 0.454 20 D N 0.610 120.981 120.400 -0.048 0.000 2.414 20 D HA -0.072 4.568 4.640 -0.001 0.000 0.259 20 D C 1.142 177.448 176.300 0.009 0.000 1.269 20 D CA -0.183 53.859 54.000 0.070 0.000 1.028 20 D CB 0.103 40.941 40.800 0.063 0.000 1.093 20 D HN 0.567 nan 8.370 nan 0.000 0.545 21 T N -2.992 111.581 114.554 0.032 0.000 2.929 21 T HA -0.132 4.217 4.350 -0.001 0.000 0.271 21 T C 1.029 175.673 174.700 -0.094 0.000 1.085 21 T CA 0.899 62.994 62.100 -0.009 0.000 1.125 21 T CB -0.238 68.644 68.868 0.024 0.000 0.874 21 T HN 0.416 nan 8.240 nan 0.000 0.494 22 E N 0.851 120.937 120.200 -0.189 0.000 2.479 22 E HA 0.251 4.600 4.350 -0.001 0.000 0.193 22 E C 1.586 177.804 176.600 -0.636 0.000 1.049 22 E CA 0.526 56.684 56.400 -0.404 0.000 0.870 22 E CB 0.163 29.563 29.700 -0.499 0.000 0.944 22 E HN 0.742 nan 8.360 nan 0.000 0.492 23 G N 1.216 109.751 108.800 -0.441 0.000 2.141 23 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.242 23 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.242 23 G C -0.312 174.328 174.900 -0.433 0.000 0.982 23 G CA -0.055 44.809 45.100 -0.393 0.000 0.662 23 G HN 0.135 nan 8.290 nan 0.000 0.527 24 Y N -0.342 119.831 120.300 -0.212 0.000 2.334 24 Y HA 0.642 5.192 4.550 -0.001 0.000 0.328 24 Y C 0.695 176.418 175.900 -0.296 0.000 1.130 24 Y CA -2.181 55.764 58.100 -0.260 0.000 1.163 24 Y CB 0.501 38.881 38.460 -0.133 0.000 1.207 24 Y HN 0.150 nan 8.280 nan 0.000 0.471 25 Y N 1.518 121.864 120.300 0.077 0.000 2.650 25 Y HA 0.227 4.776 4.550 -0.001 0.000 0.331 25 Y C 0.679 176.492 175.900 -0.145 0.000 1.165 25 Y CA 0.304 58.369 58.100 -0.057 0.000 1.473 25 Y CB -0.035 38.411 38.460 -0.024 0.000 1.224 25 Y HN 0.521 nan 8.280 nan 0.000 0.533 26 T N 4.487 118.926 114.554 -0.191 0.000 2.841 26 T HA 0.735 5.084 4.350 -0.001 0.000 0.296 26 T C -1.161 173.305 174.700 -0.391 0.000 1.166 26 T CA -0.723 61.167 62.100 -0.351 0.000 1.007 26 T CB 2.132 70.618 68.868 -0.636 0.000 1.253 26 T HN 0.517 nan 8.240 nan 0.000 0.511 27 I N -0.760 119.774 120.570 -0.059 0.000 3.181 27 I HA 0.574 4.743 4.170 -0.001 0.000 0.311 27 I C 0.585 176.899 176.117 0.328 0.000 1.287 27 I CA 0.309 61.732 61.300 0.205 0.000 0.958 27 I CB 1.592 39.687 38.000 0.158 0.000 1.294 27 I HN 0.912 nan 8.210 nan 0.000 0.467 28 G N 3.566 112.548 108.800 0.305 0.000 2.556 28 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.283 28 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.283 28 G C -0.101 174.912 174.900 0.189 0.000 1.177 28 G CA 0.404 45.627 45.100 0.204 0.000 0.978 28 G HN 0.740 nan 8.290 nan 0.000 0.554 29 I N 2.690 123.333 120.570 0.122 0.000 2.325 29 I HA 0.475 4.644 4.170 -0.001 0.000 0.285 29 I C 1.382 177.629 176.117 0.217 0.000 1.128 29 I CA 0.780 62.066 61.300 -0.023 0.000 1.261 29 I CB 0.199 37.867 38.000 -0.552 0.000 1.529 29 I HN 1.768 nan 8.210 nan 0.000 0.557 30 G N 2.538 111.535 108.800 0.329 0.000 2.221 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.265 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.265 30 G C 0.128 175.189 174.900 0.269 0.000 1.041 30 G CA -0.030 45.301 45.100 0.386 0.000 0.807 30 G HN 0.725 nan 8.290 nan 0.000 0.502 31 H N -0.270 118.894 119.070 0.157 0.000 2.911 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.273 31 H C 0.707 176.032 175.328 -0.006 0.000 1.157 31 H CA -0.833 55.248 56.048 0.056 0.000 1.402 31 H CB 0.360 30.177 29.762 0.092 0.000 1.463 31 H HN 0.372 nan 8.280 nan 0.000 0.475 32 L N 5.568 126.530 121.223 -0.436 0.000 2.513 32 L HA 0.035 4.374 4.340 -0.001 0.000 0.272 32 L C -0.132 176.540 176.870 -0.330 0.000 1.187 32 L CA 0.562 55.224 54.840 -0.298 0.000 0.895 32 L CB 0.199 42.107 42.059 -0.253 0.000 1.147 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 3.083 124.234 121.223 -0.119 0.000 2.200 33 L HA 0.253 4.592 4.340 -0.001 0.000 0.200 33 L C 0.842 177.686 176.870 -0.043 0.000 1.072 33 L CA 0.842 55.664 54.840 -0.031 0.000 0.787 33 L CB -0.076 42.017 42.059 0.057 0.000 0.957 33 L HN 0.816 nan 8.230 nan 0.000 0.459 34 T N -1.978 112.558 114.554 -0.030 0.000 2.893 34 T HA 0.196 4.545 4.350 -0.001 0.000 0.337 34 T C -0.435 174.186 174.700 -0.131 0.000 1.587 34 T CA -0.658 61.404 62.100 -0.063 0.000 1.066 34 T CB 1.478 70.351 68.868 0.007 0.000 1.414 34 T HN -0.006 nan 8.240 nan 0.000 0.488 35 K N 1.116 121.354 120.400 -0.271 0.000 2.426 35 K HA 0.185 4.504 4.320 -0.001 0.000 0.193 35 K C 0.974 177.504 176.600 -0.116 0.000 1.028 35 K CA -0.002 55.982 56.287 -0.505 0.000 1.047 35 K CB 0.292 32.363 32.500 -0.714 0.000 0.821 35 K HN 0.518 nan 8.250 nan 0.000 0.513 36 S N 1.630 117.325 115.700 -0.009 0.000 2.576 36 S HA 0.136 4.605 4.470 -0.001 0.000 0.276 36 S C -1.819 172.892 174.600 0.185 0.000 1.339 36 S CA -1.334 56.910 58.200 0.073 0.000 1.039 36 S CB 0.818 64.050 63.200 0.053 0.000 0.902 36 S HN -0.098 nan 8.310 nan 0.000 0.516 37 P HA 0.088 nan 4.420 nan 0.000 0.237 37 P C 0.131 177.615 177.300 0.307 0.000 1.178 37 P CA 0.285 63.507 63.100 0.204 0.000 0.766 37 P CB -0.077 31.694 31.700 0.119 0.000 0.876 38 S N 0.489 116.324 115.700 0.226 0.000 2.439 38 S HA 0.175 4.644 4.470 -0.001 0.000 0.282 38 S C 1.036 175.626 174.600 -0.016 0.000 1.170 38 S CA -0.674 57.600 58.200 0.122 0.000 1.054 38 S CB 0.065 63.296 63.200 0.051 0.000 0.956 38 S HN -0.135 nan 8.310 nan 0.000 0.490 39 L N 6.022 127.143 121.223 -0.171 0.000 2.265 39 L HA 0.047 4.386 4.340 -0.001 0.000 0.215 39 L C 1.514 178.198 176.870 -0.311 0.000 1.117 39 L CA 1.844 56.349 54.840 -0.558 0.000 0.782 39 L CB -0.780 41.043 42.059 -0.392 0.000 0.914 39 L HN 0.744 nan 8.230 nan 0.000 0.441 40 N N -0.527 118.084 118.700 -0.148 0.000 2.207 40 N HA -0.045 4.695 4.740 -0.001 0.000 0.182 40 N C 1.906 177.368 175.510 -0.081 0.000 1.020 40 N CA 1.196 54.189 53.050 -0.094 0.000 0.858 40 N CB -0.311 38.147 38.487 -0.049 0.000 0.991 40 N HN 0.446 nan 8.380 nan 0.000 0.427 41 A N 0.752 123.536 122.820 -0.061 0.000 1.978 41 A HA -0.061 4.259 4.320 -0.001 0.000 0.220 41 A C 2.210 179.764 177.584 -0.051 0.000 1.170 41 A CA 1.837 53.852 52.037 -0.036 0.000 0.636 41 A CB -0.870 18.128 19.000 -0.003 0.000 0.810 41 A HN 0.356 nan 8.150 nan 0.000 0.448 42 A N -0.505 122.247 122.820 -0.114 0.000 1.897 42 A HA -0.064 4.255 4.320 -0.001 0.000 0.215 42 A C 2.081 179.605 177.584 -0.101 0.000 1.181 42 A CA 1.677 53.641 52.037 -0.121 0.000 0.620 42 A CB -0.339 18.494 19.000 -0.277 0.000 0.821 42 A HN 0.490 nan 8.150 nan 0.000 0.443 43 K N -0.075 120.249 120.400 -0.127 0.000 2.211 43 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 43 K C 1.703 178.278 176.600 -0.041 0.000 1.050 43 K CA 1.490 57.731 56.287 -0.077 0.000 0.945 43 K CB -0.228 32.225 32.500 -0.079 0.000 0.732 43 K HN 0.629 nan 8.250 nan 0.000 0.451 44 N N 0.201 118.877 118.700 -0.040 0.000 2.171 44 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 44 N C 1.508 177.012 175.510 -0.010 0.000 1.021 44 N CA 0.611 53.648 53.050 -0.022 0.000 0.854 44 N CB 0.157 38.631 38.487 -0.020 0.000 0.994 44 N HN 0.076 nan 8.380 nan 0.000 0.426 45 E N 0.939 121.135 120.200 -0.006 0.000 2.106 45 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 45 E C 1.990 178.607 176.600 0.028 0.000 0.984 45 E CA 0.458 56.866 56.400 0.014 0.000 0.806 45 E CB -0.289 29.422 29.700 0.019 0.000 0.750 45 E HN 0.257 nan 8.360 nan 0.000 0.458 46 L N 1.754 122.989 121.223 0.019 0.000 2.017 46 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 46 L C 1.521 178.397 176.870 0.010 0.000 1.073 46 L CA 1.908 56.763 54.840 0.024 0.000 0.745 46 L CB -0.455 41.614 42.059 0.016 0.000 0.894 46 L HN -0.079 nan 8.230 nan 0.000 0.432 47 D N -0.495 119.906 120.400 0.002 0.000 2.144 47 D HA -0.207 4.432 4.640 -0.001 0.000 0.200 47 D C 2.124 178.424 176.300 0.000 0.000 0.978 47 D CA 1.267 55.266 54.000 -0.001 0.000 0.833 47 D CB -0.013 40.785 40.800 -0.005 0.000 0.961 47 D HN 0.405 nan 8.370 nan 0.000 0.470 48 K N 0.757 121.159 120.400 0.003 0.000 2.026 48 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 48 K C 1.992 178.596 176.600 0.007 0.000 1.048 48 K CA 1.370 57.661 56.287 0.005 0.000 0.929 48 K CB -0.045 32.460 32.500 0.008 0.000 0.713 48 K HN 0.007 nan 8.250 nan 0.000 0.439 49 A N 0.951 123.777 122.820 0.011 0.000 1.930 49 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 49 A C 1.938 179.508 177.584 -0.024 0.000 1.175 49 A CA 1.244 53.279 52.037 -0.003 0.000 0.627 49 A CB -0.319 18.678 19.000 -0.004 0.000 0.815 49 A HN 0.336 nan 8.150 nan 0.000 0.443 50 I N -1.453 119.106 120.570 -0.018 0.000 3.228 50 I HA 0.120 4.290 4.170 -0.001 0.000 0.279 50 I C 1.681 177.793 176.117 -0.008 0.000 1.221 50 I CA 1.242 62.532 61.300 -0.017 0.000 1.458 50 I CB -1.341 36.651 38.000 -0.012 0.000 1.105 50 I HN 0.500 nan 8.210 nan 0.000 0.445 51 G N 3.302 112.099 108.800 -0.005 0.000 2.182 51 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 51 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 51 G C 0.318 175.217 174.900 -0.002 0.000 1.042 51 G CA 0.539 45.637 45.100 -0.003 0.000 0.775 51 G HN 0.616 nan 8.290 nan 0.000 0.501 52 R N -2.041 118.458 120.500 -0.002 0.000 2.712 52 R HA 0.438 4.778 4.340 -0.001 0.000 0.272 52 R C -1.288 175.011 176.300 -0.002 0.000 1.032 52 R CA -0.947 55.152 56.100 -0.002 0.000 0.874 52 R CB 0.165 30.464 30.300 -0.001 0.000 1.256 52 R HN 0.036 nan 8.270 nan 0.000 0.468 53 N N 0.699 119.397 118.700 -0.002 0.000 2.405 53 N HA 0.061 4.801 4.740 -0.001 0.000 0.260 53 N C 0.699 176.208 175.510 -0.002 0.000 1.152 53 N CA 0.428 53.477 53.050 -0.003 0.000 0.948 53 N CB 1.357 39.843 38.487 -0.003 0.000 1.111 53 N HN 0.662 nan 8.380 nan 0.000 0.485 54 T N 0.101 114.654 114.554 -0.002 0.000 3.040 54 T HA 0.063 4.412 4.350 -0.001 0.000 0.252 54 T C 0.839 175.539 174.700 0.002 0.000 1.064 54 T CA 0.051 62.152 62.100 0.002 0.000 1.110 54 T CB -0.070 68.800 68.868 0.005 0.000 0.921 54 T HN 0.513 nan 8.240 nan 0.000 0.480 55 N N 1.030 119.728 118.700 -0.004 0.000 2.776 55 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 55 N C 0.880 176.388 175.510 -0.003 0.000 1.111 55 N CA 1.467 54.514 53.050 -0.005 0.000 0.711 55 N CB -1.671 36.815 38.487 -0.002 0.000 1.065 55 N HN 1.235 nan 8.380 nan 0.000 0.556 56 G N -2.480 106.317 108.800 -0.004 0.000 2.153 56 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.252 56 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.252 56 G C -0.148 174.768 174.900 0.025 0.000 0.994 56 G CA 0.476 45.577 45.100 0.002 0.000 0.698 56 G HN 0.937 nan 8.290 nan 0.000 0.521 57 V N 1.230 121.159 119.914 0.024 0.000 2.760 57 V HA 0.793 4.913 4.120 -0.001 0.000 0.309 57 V C 0.372 176.484 176.094 0.029 0.000 1.077 57 V CA -0.402 61.918 62.300 0.033 0.000 0.910 57 V CB 2.007 33.845 31.823 0.026 0.000 1.008 57 V HN 0.773 nan 8.190 nan 0.000 0.424 58 I N 0.952 121.544 120.570 0.037 0.000 3.108 58 I HA 0.914 5.084 4.170 -0.001 0.000 0.312 58 I C 0.206 176.340 176.117 0.029 0.000 1.095 58 I CA -0.586 60.732 61.300 0.030 0.000 1.000 58 I CB 2.570 40.590 38.000 0.034 0.000 1.229 58 I HN 0.662 nan 8.210 nan 0.000 0.454 59 T N -0.891 113.677 114.554 0.023 0.000 2.897 59 T HA 0.333 4.683 4.350 -0.001 0.000 0.278 59 T C 0.773 175.488 174.700 0.025 0.000 0.981 59 T CA -0.432 61.681 62.100 0.021 0.000 0.973 59 T CB 1.694 70.571 68.868 0.015 0.000 1.092 59 T HN 0.897 nan 8.240 nan 0.000 0.543 60 K N 0.053 120.466 120.400 0.022 0.000 2.057 60 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 60 K C 1.548 178.167 176.600 0.032 0.000 1.049 60 K CA 1.847 58.149 56.287 0.025 0.000 0.931 60 K CB -0.360 32.150 32.500 0.017 0.000 0.714 60 K HN 0.586 nan 8.250 nan 0.000 0.440 61 D N 0.718 121.133 120.400 0.025 0.000 2.117 61 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 61 D C 1.718 178.037 176.300 0.032 0.000 0.987 61 D CA 1.273 55.288 54.000 0.025 0.000 0.829 61 D CB -0.088 40.720 40.800 0.014 0.000 0.961 61 D HN 0.383 nan 8.370 nan 0.000 0.460 62 E N 0.502 120.718 120.200 0.027 0.000 2.077 62 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 62 E C 2.116 178.738 176.600 0.037 0.000 0.989 62 E CA 0.965 57.378 56.400 0.023 0.000 0.800 62 E CB -0.053 29.655 29.700 0.014 0.000 0.746 62 E HN 0.194 nan 8.360 nan 0.000 0.452 63 A N 1.434 124.286 122.820 0.053 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 63 A C 1.919 179.588 177.584 0.141 0.000 1.181 63 A CA 1.673 53.759 52.037 0.081 0.000 0.627 63 A CB -0.463 18.579 19.000 0.070 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.797 119.485 120.200 0.137 0.000 2.150 64 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 64 E C 2.036 178.749 176.600 0.189 0.000 0.985 64 E CA 1.285 57.810 56.400 0.208 0.000 0.814 64 E CB -0.064 29.720 29.700 0.139 0.000 0.752 64 E HN 0.659 nan 8.360 nan 0.000 0.466 65 K N 0.835 121.300 120.400 0.108 0.000 2.062 65 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 65 K C 1.966 178.621 176.600 0.091 0.000 1.051 65 K CA 0.683 57.015 56.287 0.075 0.000 0.941 65 K CB 0.054 32.574 32.500 0.033 0.000 0.719 65 K HN 0.046 nan 8.250 nan 0.000 0.440 66 L N 0.146 121.414 121.223 0.075 0.000 2.083 66 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 66 L C 2.306 179.320 176.870 0.239 0.000 1.083 66 L CA 0.898 55.753 54.840 0.025 0.000 0.752 66 L CB -0.490 41.464 42.059 -0.175 0.000 0.899 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 F N 1.559 121.601 119.950 0.153 0.000 2.075 67 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 67 F C 2.449 178.438 175.800 0.315 0.000 1.113 67 F CA 1.485 59.649 58.000 0.272 0.000 1.218 67 F CB -0.547 38.603 39.000 0.251 0.000 0.984 67 F HN 0.099 nan 8.300 nan 0.000 0.472 68 N N 0.594 119.408 118.700 0.190 0.000 2.094 68 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 68 N C 1.831 177.413 175.510 0.120 0.000 1.023 68 N CA 1.755 54.883 53.050 0.130 0.000 0.857 68 N CB -0.608 37.914 38.487 0.058 0.000 1.013 68 N HN 0.543 nan 8.380 nan 0.000 0.426 69 Q N 0.245 120.117 119.800 0.121 0.000 2.119 69 Q HA -0.089 4.250 4.340 -0.001 0.000 0.201 69 Q C 1.044 177.115 176.000 0.119 0.000 0.972 69 Q CA 0.993 56.855 55.803 0.098 0.000 0.847 69 Q CB 0.008 28.791 28.738 0.075 0.000 0.903 69 Q HN 0.346 nan 8.270 nan 0.000 0.433 70 D N -0.049 120.469 120.400 0.197 0.000 2.178 70 D HA -0.099 4.541 4.640 -0.001 0.000 0.202 70 D C 1.944 178.379 176.300 0.225 0.000 0.974 70 D CA 0.796 54.926 54.000 0.217 0.000 0.841 70 D CB 0.045 41.041 40.800 0.327 0.000 0.953 70 D HN 0.055 nan 8.370 nan 0.000 0.478 71 V N 0.987 120.994 119.914 0.155 0.000 2.379 71 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 71 V C 2.133 178.216 176.094 -0.018 0.000 1.044 71 V CA 1.616 63.901 62.300 -0.024 0.000 1.036 71 V CB -0.392 31.117 31.823 -0.522 0.000 0.664 71 V HN 0.061 nan 8.190 nan 0.000 0.453 72 D N 0.511 120.922 120.400 0.018 0.000 2.104 72 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 72 D C 2.123 178.428 176.300 0.008 0.000 0.994 72 D CA 1.664 55.676 54.000 0.020 0.000 0.830 72 D CB -0.141 40.684 40.800 0.042 0.000 0.959 72 D HN 0.356 nan 8.370 nan 0.000 0.452 73 A N 0.396 123.230 122.820 0.023 0.000 1.902 73 A HA 0.052 4.371 4.320 -0.001 0.000 0.217 73 A C 2.366 179.943 177.584 -0.011 0.000 1.181 73 A CA 2.197 54.237 52.037 0.006 0.000 0.623 73 A CB -1.019 17.988 19.000 0.012 0.000 0.818 73 A HN 0.314 nan 8.150 nan 0.000 0.443 74 A N -0.437 122.389 122.820 0.011 0.000 1.877 74 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 74 A C 2.237 179.793 177.584 -0.046 0.000 1.186 74 A CA 1.901 53.943 52.037 0.009 0.000 0.620 74 A CB -1.056 18.004 19.000 0.100 0.000 0.822 74 A HN 0.416 nan 8.150 nan 0.000 0.443 75 V N 0.022 119.898 119.914 -0.063 0.000 2.287 75 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 75 V C 2.641 178.636 176.094 -0.163 0.000 1.053 75 V CA 2.347 64.562 62.300 -0.142 0.000 1.027 75 V CB -0.861 30.901 31.823 -0.102 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N 0.058 120.503 120.500 -0.092 0.000 2.115 76 R HA -0.080 4.259 4.340 -0.001 0.000 0.230 76 R C 2.469 178.722 176.300 -0.078 0.000 1.111 76 R CA 1.298 57.352 56.100 -0.077 0.000 0.976 76 R CB -0.753 29.522 30.300 -0.041 0.000 0.870 76 R HN 0.607 nan 8.270 nan 0.000 0.445 77 G N 1.222 109.979 108.800 -0.071 0.000 2.421 77 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 77 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 77 G C 1.437 176.289 174.900 -0.081 0.000 1.171 77 G CA 0.535 45.598 45.100 -0.062 0.000 0.775 77 G HN 0.148 nan 8.290 nan 0.000 0.543 78 I N 0.499 120.994 120.570 -0.125 0.000 2.127 78 I HA -0.169 4.000 4.170 -0.001 0.000 0.241 78 I C 2.679 178.701 176.117 -0.159 0.000 1.075 78 I CA 0.899 62.103 61.300 -0.159 0.000 1.334 78 I CB -0.180 37.640 38.000 -0.301 0.000 1.040 78 I HN 0.124 nan 8.210 nan 0.000 0.405 79 L N -0.128 120.976 121.223 -0.199 0.000 2.191 79 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 79 L C 2.415 179.245 176.870 -0.068 0.000 1.103 79 L CA 1.180 55.938 54.840 -0.137 0.000 0.769 79 L CB -0.537 41.443 42.059 -0.132 0.000 0.908 79 L HN 0.196 nan 8.230 nan 0.000 0.438 80 R N -0.667 119.797 120.500 -0.060 0.000 2.280 80 R HA 0.061 4.401 4.340 -0.001 0.000 0.195 80 R C 0.688 176.972 176.300 -0.026 0.000 0.935 80 R CA -0.135 55.944 56.100 -0.035 0.000 1.033 80 R CB 0.021 30.302 30.300 -0.032 0.000 0.964 80 R HN 0.239 nan 8.270 nan 0.000 0.489 81 N N 0.787 119.469 118.700 -0.030 0.000 2.422 81 N HA 0.077 4.816 4.740 -0.001 0.000 0.264 81 N C 0.401 175.908 175.510 -0.004 0.000 1.063 81 N CA 0.086 53.126 53.050 -0.016 0.000 0.959 81 N CB 1.728 40.204 38.487 -0.018 0.000 1.087 81 N HN 0.030 nan 8.380 nan 0.000 0.483 82 A N 4.231 127.052 122.820 0.000 0.000 2.070 82 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 82 A C 1.899 179.491 177.584 0.013 0.000 1.159 82 A CA 1.339 53.380 52.037 0.007 0.000 0.656 82 A CB 0.026 19.030 19.000 0.005 0.000 0.800 82 A HN 0.703 nan 8.150 nan 0.000 0.453 83 K N -0.744 119.664 120.400 0.014 0.000 2.211 83 K HA 0.278 4.598 4.320 -0.001 0.000 0.201 83 K C 1.599 178.217 176.600 0.030 0.000 1.052 83 K CA 0.563 56.862 56.287 0.021 0.000 0.973 83 K CB -0.081 32.432 32.500 0.021 0.000 0.766 83 K HN 0.457 nan 8.250 nan 0.000 0.466 84 L N 0.180 121.420 121.223 0.027 0.000 2.202 84 L HA 0.052 4.391 4.340 -0.001 0.000 0.205 84 L C 2.287 179.199 176.870 0.071 0.000 1.083 84 L CA 0.605 55.471 54.840 0.043 0.000 0.790 84 L CB -0.227 41.844 42.059 0.020 0.000 0.942 84 L HN 0.074 nan 8.230 nan 0.000 0.452 85 K N 0.777 121.203 120.400 0.044 0.000 2.020 85 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 85 K C -0.568 176.103 176.600 0.119 0.000 1.050 85 K CA 1.874 58.200 56.287 0.066 0.000 0.929 85 K CB -0.786 31.731 32.500 0.028 0.000 0.714 85 K HN 0.172 nan 8.250 nan 0.000 0.443 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.459 178.813 177.300 0.089 0.000 1.149 86 P CA 0.944 64.089 63.100 0.074 0.000 0.817 86 P CB 0.011 31.738 31.700 0.045 0.000 0.785 87 V N -1.078 118.896 119.914 0.100 0.000 2.307 87 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 87 V C 2.461 178.645 176.094 0.150 0.000 1.045 87 V CA 1.687 64.050 62.300 0.106 0.000 1.024 87 V CB -1.522 30.356 31.823 0.091 0.000 0.651 87 V HN -0.007 nan 8.190 nan 0.000 0.449 88 Y N 1.423 121.755 120.300 0.054 0.000 2.165 88 Y HA -0.267 4.282 4.550 -0.002 0.000 0.286 88 Y C 2.393 178.325 175.900 0.053 0.000 1.155 88 Y CA 2.092 60.226 58.100 0.058 0.000 1.164 88 Y CB -0.261 38.223 38.460 0.041 0.000 0.978 88 Y HN 0.307 nan 8.280 nan 0.000 0.513 89 D N -0.844 119.676 120.400 0.200 0.000 2.178 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 89 D C 2.400 178.722 176.300 0.036 0.000 0.980 89 D CA 1.567 55.633 54.000 0.110 0.000 0.842 89 D CB -0.408 40.460 40.800 0.113 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.427 115.301 115.700 0.047 0.000 2.461 90 S HA -0.013 4.456 4.470 -0.001 0.000 0.228 90 S C 1.122 175.755 174.600 0.054 0.000 1.005 90 S CA -0.022 58.206 58.200 0.046 0.000 0.942 90 S CB -0.239 62.993 63.200 0.052 0.000 0.776 90 S HN 0.103 nan 8.310 nan 0.000 0.514 91 L N 3.075 124.309 121.223 0.019 0.000 2.439 91 L HA 0.329 4.669 4.340 -0.001 0.000 0.261 91 L C 0.669 177.499 176.870 -0.066 0.000 1.153 91 L CA -0.813 54.037 54.840 0.017 0.000 0.808 91 L CB 0.318 42.367 42.059 -0.016 0.000 1.126 91 L HN 0.409 nan 8.230 nan 0.000 0.460 92 D N 1.024 121.388 120.400 -0.060 0.000 2.398 92 D HA 0.113 4.753 4.640 -0.001 0.000 0.247 92 D C 0.776 176.978 176.300 -0.164 0.000 1.227 92 D CA -0.115 53.825 54.000 -0.098 0.000 0.980 92 D CB 1.351 42.092 40.800 -0.099 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.712 123.451 122.820 -0.136 0.000 1.883 93 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 93 A C 2.414 179.889 177.584 -0.182 0.000 1.186 93 A CA 1.880 53.842 52.037 -0.125 0.000 0.624 93 A CB -1.029 17.947 19.000 -0.041 0.000 0.822 93 A HN 0.448 nan 8.150 nan 0.000 0.444 94 V N -0.089 119.654 119.914 -0.284 0.000 2.295 94 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 94 V C 2.630 178.392 176.094 -0.554 0.000 1.049 94 V CA 2.348 64.305 62.300 -0.573 0.000 1.024 94 V CB -0.836 30.514 31.823 -0.787 0.000 0.648 94 V HN 0.533 nan 8.190 nan 0.000 0.447 95 R N -0.527 119.722 120.500 -0.419 0.000 2.115 95 R HA -0.080 4.259 4.340 -0.001 0.000 0.230 95 R C 2.522 178.681 176.300 -0.235 0.000 1.111 95 R CA 1.059 56.953 56.100 -0.344 0.000 0.976 95 R CB -0.303 29.877 30.300 -0.199 0.000 0.870 95 R HN 0.464 nan 8.270 nan 0.000 0.445 96 R N 0.276 120.637 120.500 -0.231 0.000 2.096 96 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 96 R C 2.289 178.541 176.300 -0.079 0.000 1.127 96 R CA 1.377 57.335 56.100 -0.236 0.000 0.968 96 R CB -0.287 29.735 30.300 -0.462 0.000 0.861 96 R HN 0.200 nan 8.270 nan 0.000 0.440 97 A N 1.008 123.749 122.820 -0.132 0.000 1.933 97 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 97 A C 2.330 179.825 177.584 -0.148 0.000 1.175 97 A CA 1.712 53.707 52.037 -0.069 0.000 0.628 97 A CB -0.601 18.427 19.000 0.046 0.000 0.814 97 A HN 0.413 nan 8.150 nan 0.000 0.444 98 A N -0.712 121.893 122.820 -0.359 0.000 1.933 98 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 98 A C 2.103 179.509 177.584 -0.297 0.000 1.175 98 A CA 1.693 53.399 52.037 -0.551 0.000 0.628 98 A CB -0.530 17.622 19.000 -1.414 0.000 0.814 98 A HN 0.605 nan 8.150 nan 0.000 0.444 99 L N -0.120 121.075 121.223 -0.046 0.000 2.093 99 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 99 L C 2.184 179.122 176.870 0.112 0.000 1.085 99 L CA 1.494 56.465 54.840 0.218 0.000 0.755 99 L CB -0.374 41.882 42.059 0.329 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.455 120.172 120.570 0.095 0.000 2.226 100 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 100 I C 2.357 178.514 176.117 0.066 0.000 1.100 100 I CA 1.338 62.684 61.300 0.076 0.000 1.374 100 I CB -0.581 37.451 38.000 0.054 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.395 120.107 118.700 0.019 0.000 2.069 101 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 101 N C 1.959 177.531 175.510 0.103 0.000 1.031 101 N CA 1.781 54.857 53.050 0.044 0.000 0.852 101 N CB -0.104 38.396 38.487 0.022 0.000 1.018 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N -0.065 119.547 119.600 0.021 0.000 2.117 102 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 102 M C 2.204 178.466 176.300 -0.064 0.000 1.065 102 M CA 1.118 56.349 55.300 -0.115 0.000 1.114 102 M CB -0.160 32.260 32.600 -0.301 0.000 1.361 102 M HN -0.050 nan 8.290 nan 0.000 0.408 103 V N -0.262 119.654 119.914 0.003 0.000 2.407 103 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 103 V C 2.072 178.214 176.094 0.079 0.000 1.055 103 V CA 1.763 64.074 62.300 0.017 0.000 1.049 103 V CB -0.757 31.077 31.823 0.019 0.000 0.662 103 V HN 0.379 nan 8.190 nan 0.000 0.455 104 F N 0.524 120.469 119.950 -0.009 0.000 2.186 104 F HA -0.200 4.326 4.527 -0.002 0.000 0.299 104 F C 2.536 178.361 175.800 0.042 0.000 1.090 104 F CA 2.269 60.285 58.000 0.027 0.000 1.307 104 F CB -0.078 38.956 39.000 0.057 0.000 1.019 104 F HN 0.129 nan 8.300 nan 0.000 0.489 105 Q N 0.106 120.090 119.800 0.308 0.000 2.062 105 Q HA -0.149 4.191 4.340 -0.001 0.000 0.196 105 Q C 1.955 178.015 176.000 0.101 0.000 0.967 105 Q CA 1.800 57.742 55.803 0.233 0.000 0.832 105 Q CB -0.060 28.834 28.738 0.260 0.000 0.899 105 Q HN 0.610 nan 8.270 nan 0.000 0.442 106 M N -2.297 117.322 119.600 0.033 0.000 2.313 106 M HA 0.406 4.886 4.480 -0.001 0.000 0.273 106 M C 0.408 176.706 176.300 -0.004 0.000 1.049 106 M CA 0.479 55.788 55.300 0.015 0.000 1.004 106 M CB 1.298 33.895 32.600 -0.006 0.000 1.461 106 M HN 0.107 nan 8.290 nan 0.000 0.514 107 G N 1.807 110.591 108.800 -0.027 0.000 2.758 107 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.686 107 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.686 107 G C -0.107 174.779 174.900 -0.024 0.000 1.389 107 G CA 0.081 45.159 45.100 -0.036 0.000 0.845 107 G HN 0.554 nan 8.290 nan 0.000 0.572 108 E N -0.585 119.600 120.200 -0.024 0.000 2.085 108 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 108 E C 2.636 179.237 176.600 0.001 0.000 0.994 108 E CA 2.038 58.428 56.400 -0.016 0.000 0.801 108 E CB -0.118 29.569 29.700 -0.022 0.000 0.743 108 E HN 0.627 nan 8.360 nan 0.000 0.453 109 T N -0.401 114.155 114.554 0.003 0.000 2.737 109 T HA -0.102 4.248 4.350 -0.001 0.000 0.265 109 T C 1.720 176.445 174.700 0.042 0.000 1.038 109 T CA 1.078 63.188 62.100 0.016 0.000 1.144 109 T CB -0.629 68.244 68.868 0.007 0.000 0.866 109 T HN 0.378 nan 8.240 nan 0.000 0.434 110 G N 1.379 110.207 108.800 0.046 0.000 2.491 110 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 110 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 110 G C 1.706 176.708 174.900 0.170 0.000 1.180 110 G CA 1.184 46.341 45.100 0.095 0.000 0.774 110 G HN 0.435 nan 8.290 nan 0.000 0.562 111 V N 1.670 121.625 119.914 0.069 0.000 2.295 111 V HA -0.112 4.007 4.120 -0.001 0.000 0.246 111 V C 3.331 179.509 176.094 0.141 0.000 1.049 111 V CA 1.926 64.241 62.300 0.026 0.000 1.024 111 V CB -1.013 30.748 31.823 -0.104 0.000 0.648 111 V HN 0.487 nan 8.190 nan 0.000 0.447 112 A N 0.580 123.451 122.820 0.085 0.000 2.139 112 A HA -0.114 4.205 4.320 -0.001 0.000 0.221 112 A C 2.166 179.809 177.584 0.099 0.000 1.159 112 A CA 1.682 53.764 52.037 0.074 0.000 0.662 112 A CB -0.901 18.122 19.000 0.039 0.000 0.796 112 A HN 0.593 nan 8.150 nan 0.000 0.463 113 G N -2.537 106.349 108.800 0.143 0.000 2.920 113 G HA2 0.211 4.170 3.960 -0.001 0.000 0.208 113 G HA3 0.211 4.170 3.960 -0.001 0.000 0.208 113 G C 0.328 175.248 174.900 0.034 0.000 1.159 113 G CA -0.040 45.106 45.100 0.077 0.000 0.784 113 G HN 0.376 nan 8.290 nan 0.000 0.535 114 F N 1.716 121.649 119.950 -0.027 0.000 2.974 114 F HA 0.240 4.766 4.527 -0.002 0.000 0.292 114 F C 2.018 177.801 175.800 -0.028 0.000 1.209 114 F CA -0.510 57.474 58.000 -0.026 0.000 1.366 114 F CB -0.190 38.779 39.000 -0.051 0.000 1.033 114 F HN -0.057 nan 8.300 nan 0.000 0.516 115 T N -0.327 114.277 114.554 0.083 0.000 2.594 115 T HA -0.310 4.039 4.350 -0.001 0.000 0.266 115 T C 1.974 176.694 174.700 0.032 0.000 1.070 115 T CA 2.135 64.262 62.100 0.044 0.000 1.166 115 T CB -0.145 68.729 68.868 0.010 0.000 0.862 115 T HN 0.305 nan 8.240 nan 0.000 0.436 116 N N 0.913 119.624 118.700 0.018 0.000 2.120 116 N HA -0.038 4.702 4.740 -0.001 0.000 0.188 116 N C 2.192 177.714 175.510 0.020 0.000 1.024 116 N CA 1.208 54.263 53.050 0.009 0.000 0.852 116 N CB -0.618 37.866 38.487 -0.006 0.000 1.003 116 N HN 0.337 nan 8.380 nan 0.000 0.424 117 S N 1.131 116.869 115.700 0.064 0.000 2.383 117 S HA 0.055 4.524 4.470 -0.001 0.000 0.227 117 S C 2.135 176.728 174.600 -0.011 0.000 1.026 117 S CA 0.519 58.752 58.200 0.055 0.000 0.981 117 S CB -0.227 63.068 63.200 0.158 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 1.218 122.449 121.223 0.014 0.000 2.046 118 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 118 L C 2.759 179.614 176.870 -0.025 0.000 1.077 118 L CA 1.381 56.211 54.840 -0.016 0.000 0.747 118 L CB -0.502 41.569 42.059 0.020 0.000 0.896 118 L HN 0.269 nan 8.230 nan 0.000 0.432 119 R N 0.450 120.940 120.500 -0.017 0.000 2.091 119 R HA -0.191 4.148 4.340 -0.001 0.000 0.238 119 R C 2.295 178.558 176.300 -0.061 0.000 1.136 119 R CA 1.667 57.748 56.100 -0.032 0.000 0.959 119 R CB -0.175 30.109 30.300 -0.025 0.000 0.856 119 R HN 0.294 nan 8.270 nan 0.000 0.437 120 M N 0.390 119.952 119.600 -0.065 0.000 2.175 120 M HA -0.142 4.337 4.480 -0.001 0.000 0.264 120 M C 2.232 178.442 176.300 -0.150 0.000 1.063 120 M CA 1.447 56.687 55.300 -0.099 0.000 1.119 120 M CB -0.148 32.412 32.600 -0.068 0.000 1.377 120 M HN 0.187 nan 8.290 nan 0.000 0.415 121 L N -0.323 120.839 121.223 -0.101 0.000 2.017 121 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 121 L C 2.642 179.459 176.870 -0.088 0.000 1.073 121 L CA 1.455 56.269 54.840 -0.045 0.000 0.745 121 L CB -0.698 41.333 42.059 -0.046 0.000 0.894 121 L HN 0.374 nan 8.230 nan 0.000 0.432 122 Q N -0.098 119.664 119.800 -0.064 0.000 2.135 122 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 122 Q C 2.094 178.017 176.000 -0.128 0.000 0.981 122 Q CA 1.612 57.383 55.803 -0.052 0.000 0.856 122 Q CB 0.056 28.777 28.738 -0.029 0.000 0.902 122 Q HN 0.518 nan 8.270 nan 0.000 0.425 123 Q N -0.341 119.348 119.800 -0.185 0.000 2.451 123 Q HA -0.015 4.325 4.340 -0.001 0.000 0.206 123 Q C -0.378 175.389 176.000 -0.387 0.000 0.947 123 Q CA 0.339 56.010 55.803 -0.221 0.000 0.937 123 Q CB 0.428 29.060 28.738 -0.176 0.000 1.025 123 Q HN 0.224 nan 8.270 nan 0.000 0.511 124 K N -0.059 119.943 120.400 -0.664 0.000 3.192 124 K HA -0.193 4.126 4.320 -0.001 0.000 0.278 124 K C -0.629 175.163 176.600 -1.347 0.000 1.164 124 K CA 0.517 55.961 56.287 -1.404 0.000 0.816 124 K CB -1.397 30.568 32.500 -0.891 0.000 1.256 124 K HN 0.206 nan 8.250 nan 0.000 0.497 125 R N 0.454 120.485 120.500 -0.782 0.000 3.171 125 R HA 0.113 4.453 4.340 -0.001 0.000 0.241 125 R C 0.782 176.943 176.300 -0.232 0.000 1.421 125 R CA -0.317 55.526 56.100 -0.428 0.000 1.444 125 R CB -0.233 29.931 30.300 -0.228 0.000 1.247 125 R HN 0.274 nan 8.270 nan 0.000 0.636 126 W N 0.674 121.971 121.300 -0.005 0.000 2.333 126 W HA -0.204 4.456 4.660 0.000 0.000 0.316 126 W C 1.238 177.765 176.519 0.013 0.000 1.215 126 W CA 0.498 57.847 57.345 0.008 0.000 1.278 126 W CB -0.096 29.379 29.460 0.025 0.000 1.154 126 W HN 0.367 nan 8.180 nan 0.000 0.486 127 D N 0.267 120.797 120.400 0.217 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 127 D C 1.789 178.137 176.300 0.079 0.000 0.987 127 D CA 1.637 55.714 54.000 0.128 0.000 0.829 127 D CB -0.513 40.341 40.800 0.090 0.000 0.961 127 D HN 0.309 nan 8.370 nan 0.000 0.460 128 E N 0.496 120.723 120.200 0.045 0.000 2.072 128 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 128 E C 2.109 178.726 176.600 0.029 0.000 0.985 128 E CA 1.004 57.415 56.400 0.017 0.000 0.801 128 E CB -0.093 29.597 29.700 -0.017 0.000 0.750 128 E HN 0.214 nan 8.360 nan 0.000 0.452 129 A N 1.589 124.436 122.820 0.044 0.000 1.902 129 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 129 A C 2.418 180.050 177.584 0.079 0.000 1.181 129 A CA 1.694 53.758 52.037 0.045 0.000 0.623 129 A CB -0.743 18.279 19.000 0.038 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.627 122.263 122.820 0.116 0.000 1.908 130 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 130 A C 2.251 179.875 177.584 0.067 0.000 1.181 130 A CA 1.832 53.945 52.037 0.126 0.000 0.627 130 A CB -0.929 18.152 19.000 0.135 0.000 0.818 130 A HN 0.378 nan 8.150 nan 0.000 0.445 131 V N 1.008 120.945 119.914 0.038 0.000 2.295 131 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 131 V C 2.526 178.616 176.094 -0.007 0.000 1.049 131 V CA 2.186 64.483 62.300 -0.005 0.000 1.024 131 V CB -0.868 30.953 31.823 -0.004 0.000 0.648 131 V HN 0.751 nan 8.190 nan 0.000 0.447 132 N N 0.093 118.809 118.700 0.027 0.000 2.120 132 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 132 N C 1.901 177.478 175.510 0.112 0.000 1.024 132 N CA 1.412 54.488 53.050 0.044 0.000 0.852 132 N CB -0.087 38.425 38.487 0.043 0.000 1.003 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.831 122.164 121.223 0.183 0.000 2.127 133 L HA -0.129 4.211 4.340 -0.001 0.000 0.211 133 L C 2.501 179.585 176.870 0.358 0.000 1.089 133 L CA 1.154 56.231 54.840 0.395 0.000 0.757 133 L CB -0.374 41.940 42.059 0.426 0.000 0.899 133 L HN 0.179 nan 8.230 nan 0.000 0.434 134 A N -0.315 122.521 122.820 0.026 0.000 2.121 134 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 134 A C 1.272 178.705 177.584 -0.252 0.000 1.154 134 A CA 0.797 52.579 52.037 -0.423 0.000 0.679 134 A CB -0.266 18.233 19.000 -0.835 0.000 0.795 134 A HN 0.298 nan 8.150 nan 0.000 0.458 135 K N 1.748 122.123 120.400 -0.042 0.000 2.307 135 K HA 0.271 4.590 4.320 -0.001 0.000 0.240 135 K C -0.625 176.012 176.600 0.062 0.000 1.214 135 K CA 0.246 56.534 56.287 0.001 0.000 1.149 135 K CB -0.123 32.369 32.500 -0.013 0.000 1.668 135 K HN 0.466 nan 8.250 nan 0.000 0.314 136 S N -0.953 114.839 115.700 0.155 0.000 2.547 136 S HA 0.270 4.740 4.470 -0.001 0.000 0.270 136 S C 0.498 175.255 174.600 0.261 0.000 1.150 136 S CA -1.180 57.139 58.200 0.197 0.000 0.850 136 S CB 1.986 65.442 63.200 0.425 0.000 1.118 136 S HN 0.504 nan 8.310 nan 0.000 0.461 137 R N -0.026 120.601 120.500 0.213 0.000 2.096 137 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 137 R C 1.826 178.306 176.300 0.301 0.000 1.127 137 R CA 1.983 58.207 56.100 0.207 0.000 0.968 137 R CB -0.468 29.931 30.300 0.163 0.000 0.861 137 R HN 0.797 nan 8.270 nan 0.000 0.440 138 W N 0.674 122.107 121.300 0.222 0.000 2.302 138 W HA -0.324 4.336 4.660 0.000 0.000 0.320 138 W C 1.854 178.506 176.519 0.222 0.000 1.241 138 W CA 2.033 59.528 57.345 0.249 0.000 1.264 138 W CB -0.943 28.752 29.460 0.391 0.000 1.154 138 W HN 0.211 nan 8.180 nan 0.000 0.483 139 Y N 1.475 121.792 120.300 0.028 0.000 2.242 139 Y HA -0.205 4.345 4.550 -0.001 0.000 0.291 139 Y C 2.144 177.958 175.900 -0.143 0.000 1.137 139 Y CA 2.664 60.603 58.100 -0.268 0.000 1.181 139 Y CB -0.891 37.511 38.460 -0.097 0.000 0.989 139 Y HN 0.016 nan 8.280 nan 0.000 0.527 140 N N -0.640 118.113 118.700 0.087 0.000 2.270 140 N HA -0.158 4.581 4.740 -0.001 0.000 0.181 140 N C 1.639 177.104 175.510 -0.075 0.000 1.016 140 N CA 1.295 54.350 53.050 0.009 0.000 0.870 140 N CB -0.045 38.503 38.487 0.102 0.000 0.979 140 N HN 0.354 nan 8.380 nan 0.000 0.431 141 Q N -0.505 119.273 119.800 -0.037 0.000 2.163 141 Q HA 0.055 4.394 4.340 -0.001 0.000 0.198 141 Q C 0.465 176.409 176.000 -0.093 0.000 0.954 141 Q CA 1.090 56.873 55.803 -0.033 0.000 0.851 141 Q CB -0.029 28.733 28.738 0.041 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -1.784 112.665 114.554 -0.175 0.000 3.504 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.286 142 T C -2.351 172.113 174.700 -0.392 0.000 1.530 142 T CA -1.593 60.386 62.100 -0.203 0.000 1.652 142 T CB 1.288 70.107 68.868 -0.081 0.000 0.895 142 T HN -0.123 nan 8.240 nan 0.000 0.674 143 P HA -0.109 nan 4.420 nan 0.000 0.215 143 P C 1.311 178.337 177.300 -0.457 0.000 1.153 143 P CA 1.160 63.858 63.100 -0.670 0.000 0.853 143 P CB 0.187 31.540 31.700 -0.577 0.000 0.788 144 N N -0.428 118.106 118.700 -0.277 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 144 N C 1.989 177.394 175.510 -0.175 0.000 1.023 144 N CA 0.877 53.810 53.050 -0.195 0.000 0.852 144 N CB -0.664 37.741 38.487 -0.137 0.000 0.998 144 N HN 0.188 nan 8.380 nan 0.000 0.424 145 R N 0.916 121.323 120.500 -0.154 0.000 2.066 145 R HA 0.020 4.360 4.340 -0.001 0.000 0.232 145 R C 2.034 178.274 176.300 -0.100 0.000 1.131 145 R CA 1.308 57.367 56.100 -0.068 0.000 0.955 145 R CB -0.202 30.115 30.300 0.028 0.000 0.851 145 R HN 0.144 nan 8.270 nan 0.000 0.432 146 A N 1.403 124.001 122.820 -0.370 0.000 1.908 146 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 146 A C 1.985 179.439 177.584 -0.215 0.000 1.181 146 A CA 1.708 53.346 52.037 -0.665 0.000 0.627 146 A CB -0.359 17.768 19.000 -1.455 0.000 0.818 146 A HN 0.370 nan 8.150 nan 0.000 0.445 147 K N -0.612 119.699 120.400 -0.148 0.000 2.097 147 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 147 K C 2.274 178.868 176.600 -0.009 0.000 1.049 147 K CA 1.461 57.747 56.287 -0.002 0.000 0.933 147 K CB -0.192 32.294 32.500 -0.024 0.000 0.717 147 K HN 0.430 nan 8.250 nan 0.000 0.442 148 R N 0.427 120.882 120.500 -0.075 0.000 2.081 148 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 148 R C 2.327 178.660 176.300 0.055 0.000 1.131 148 R CA 1.194 57.208 56.100 -0.144 0.000 0.960 148 R CB -0.420 29.596 30.300 -0.474 0.000 0.856 148 R HN 0.008 nan 8.270 nan 0.000 0.436 149 V N 1.394 121.410 119.914 0.170 0.000 2.307 149 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 149 V C 2.272 178.490 176.094 0.205 0.000 1.045 149 V CA 1.603 64.039 62.300 0.226 0.000 1.024 149 V CB -0.359 31.704 31.823 0.401 0.000 0.651 149 V HN 0.255 nan 8.190 nan 0.000 0.449 150 I N 0.130 120.893 120.570 0.322 0.000 2.208 150 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 150 I C 2.526 178.778 176.117 0.224 0.000 1.097 150 I CA 1.929 63.447 61.300 0.363 0.000 1.363 150 I CB -0.598 37.571 38.000 0.282 0.000 1.051 150 I HN 0.318 nan 8.210 nan 0.000 0.413 151 T N -0.152 114.474 114.554 0.120 0.000 2.833 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 151 T C 1.870 176.577 174.700 0.012 0.000 1.054 151 T CA 1.895 64.031 62.100 0.058 0.000 1.135 151 T CB -0.306 68.575 68.868 0.022 0.000 0.869 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 T N 1.610 116.158 114.554 -0.010 0.000 2.737 152 T HA -0.018 4.332 4.350 -0.001 0.000 0.265 152 T C 1.544 176.107 174.700 -0.228 0.000 1.038 152 T CA 0.978 62.981 62.100 -0.161 0.000 1.144 152 T CB -0.446 68.304 68.868 -0.197 0.000 0.866 152 T HN 0.269 nan 8.240 nan 0.000 0.434 153 F N 1.279 121.168 119.950 -0.102 0.000 2.186 153 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 153 F C 2.566 178.227 175.800 -0.231 0.000 1.090 153 F CA 0.580 58.486 58.000 -0.157 0.000 1.307 153 F CB -0.406 38.604 39.000 0.017 0.000 1.019 153 F HN -0.022 nan 8.300 nan 0.000 0.489 154 R N -0.149 120.412 120.500 0.103 0.000 2.066 154 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 154 R C 2.189 178.413 176.300 -0.128 0.000 1.131 154 R CA 2.095 58.226 56.100 0.053 0.000 0.955 154 R CB -0.443 29.913 30.300 0.095 0.000 0.851 154 R HN 0.406 nan 8.270 nan 0.000 0.432 155 T N -4.314 110.147 114.554 -0.154 0.000 3.037 155 T HA 0.166 4.515 4.350 -0.001 0.000 0.252 155 T C 1.255 175.779 174.700 -0.293 0.000 1.073 155 T CA 0.577 62.567 62.100 -0.182 0.000 1.091 155 T CB 0.669 69.476 68.868 -0.102 0.000 0.935 155 T HN 0.399 nan 8.240 nan 0.000 0.488 156 G N 1.804 110.368 108.800 -0.394 0.000 2.179 156 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.257 156 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.257 156 G C 0.226 174.894 174.900 -0.386 0.000 1.010 156 G CA 0.814 45.649 45.100 -0.441 0.000 0.736 156 G HN 1.263 nan 8.290 nan 0.000 0.513 157 T N -4.720 109.630 114.554 -0.339 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 157 T C 0.368 174.888 174.700 -0.300 0.000 1.063 157 T CA -0.519 61.406 62.100 -0.292 0.000 1.010 157 T CB 1.334 70.141 68.868 -0.101 0.000 1.214 157 T HN 0.301 nan 8.240 nan 0.000 0.533 158 W N 0.284 121.584 121.300 -0.000 0.000 3.325 158 W HA 0.254 4.914 4.660 -0.000 0.000 0.370 158 W C 0.885 177.460 176.519 0.092 0.000 1.169 158 W CA -0.577 56.802 57.345 0.058 0.000 1.874 158 W CB 0.053 29.530 29.460 0.028 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.940 121.461 120.400 0.202 0.000 2.158 159 D HA -0.232 4.407 4.640 -0.001 0.000 0.197 159 D C 2.218 178.584 176.300 0.110 0.000 0.995 159 D CA 1.788 55.869 54.000 0.134 0.000 0.846 159 D CB -0.554 40.283 40.800 0.061 0.000 0.941 159 D HN 0.203 nan 8.370 nan 0.000 0.456 160 A N -0.549 122.326 122.820 0.091 0.000 2.121 160 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 160 A C 1.261 178.726 177.584 -0.199 0.000 1.154 160 A CA 0.822 52.812 52.037 -0.078 0.000 0.679 160 A CB -0.555 18.344 19.000 -0.169 0.000 0.795 160 A HN 0.290 nan 8.150 nan 0.000 0.458 161 Y N -0.359 120.005 120.300 0.106 0.000 2.467 161 Y HA 0.255 4.804 4.550 -0.001 0.000 0.250 161 Y C 0.837 176.765 175.900 0.045 0.000 1.155 161 Y CA -0.116 58.034 58.100 0.082 0.000 1.249 161 Y CB 0.258 38.787 38.460 0.116 0.000 1.146 161 Y HN 0.150 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.488 120.400 0.147 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543