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 196l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEMA 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 0.000 175.743 176.300 -0.928 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.865 0.000 0.988 1 M CB 0.000 31.746 32.600 -1.423 0.000 1.302 2 N N 2.761 121.035 118.700 -0.710 0.000 2.972 2 N HA 0.528 5.267 4.740 -0.001 0.000 0.262 2 N C 0.027 175.373 175.510 -0.272 0.000 1.478 2 N CA -0.811 52.029 53.050 -0.350 0.000 0.841 2 N CB 0.416 38.862 38.487 -0.068 0.000 1.512 2 N HN 0.582 nan 8.380 nan 0.000 0.548 3 I N -0.529 119.981 120.570 -0.100 0.000 2.264 3 I HA -0.037 4.132 4.170 -0.001 0.000 0.248 3 I C 0.988 176.928 176.117 -0.295 0.000 1.111 3 I CA 1.470 62.650 61.300 -0.200 0.000 1.382 3 I CB -0.298 37.552 38.000 -0.251 0.000 1.060 3 I HN 0.578 nan 8.210 nan 0.000 0.418 4 F N 0.982 120.851 119.950 -0.134 0.000 2.084 4 F HA -0.143 4.384 4.527 -0.001 0.000 0.296 4 F C 2.500 178.331 175.800 0.053 0.000 1.111 4 F CA 1.833 59.801 58.000 -0.054 0.000 1.224 4 F CB -0.896 38.050 39.000 -0.089 0.000 0.991 4 F HN 0.045 nan 8.300 nan 0.000 0.471 5 E N -0.093 120.182 120.200 0.125 0.000 2.118 5 E HA -0.274 4.075 4.350 -0.001 0.000 0.195 5 E C 2.185 178.736 176.600 -0.082 0.000 0.992 5 E CA 1.404 57.802 56.400 -0.004 0.000 0.804 5 E CB -0.305 29.318 29.700 -0.127 0.000 0.741 5 E HN 0.415 nan 8.360 nan 0.000 0.458 6 M N 0.480 119.959 119.600 -0.202 0.000 2.132 6 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 6 M C 1.972 178.198 176.300 -0.124 0.000 1.065 6 M CA 1.428 56.539 55.300 -0.316 0.000 1.122 6 M CB 0.089 32.432 32.600 -0.428 0.000 1.365 6 M HN 0.138 nan 8.290 nan 0.000 0.411 7 L N -0.455 120.726 121.223 -0.071 0.000 2.240 7 L HA -0.111 4.228 4.340 -0.001 0.000 0.211 7 L C 2.514 179.359 176.870 -0.041 0.000 1.106 7 L CA 0.629 55.426 54.840 -0.072 0.000 0.793 7 L CB -0.457 41.484 42.059 -0.197 0.000 0.927 7 L HN 0.310 nan 8.230 nan 0.000 0.446 8 R N 0.610 121.121 120.500 0.019 0.000 2.148 8 R HA -0.103 4.236 4.340 -0.001 0.000 0.227 8 R C 2.046 178.331 176.300 -0.025 0.000 1.103 8 R CA 1.289 57.345 56.100 -0.073 0.000 0.983 8 R CB -0.190 30.103 30.300 -0.010 0.000 0.874 8 R HN 0.266 nan 8.270 nan 0.000 0.451 9 I N 0.257 120.849 120.570 0.035 0.000 2.233 9 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 9 I C 1.403 177.575 176.117 0.091 0.000 1.093 9 I CA 1.260 62.609 61.300 0.081 0.000 1.380 9 I CB -0.185 37.920 38.000 0.176 0.000 1.067 9 I HN 0.171 nan 8.210 nan 0.000 0.413 10 D N 0.471 120.950 120.400 0.131 0.000 2.178 10 D HA -0.142 4.497 4.640 -0.001 0.000 0.202 10 D C 1.988 178.345 176.300 0.096 0.000 0.974 10 D CA 1.137 55.220 54.000 0.137 0.000 0.841 10 D CB 0.009 40.923 40.800 0.189 0.000 0.953 10 D HN 0.345 nan 8.370 nan 0.000 0.478 11 E N -0.372 119.864 120.200 0.060 0.000 2.413 11 E HA 0.254 4.603 4.350 -0.001 0.000 0.203 11 E C 1.286 177.904 176.600 0.030 0.000 0.957 11 E CA 0.434 56.883 56.400 0.081 0.000 0.950 11 E CB 0.963 30.728 29.700 0.107 0.000 0.957 11 E HN 0.168 nan 8.360 nan 0.000 0.497 12 G N 1.842 110.629 108.800 -0.022 0.000 2.855 12 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.352 12 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.352 12 G C -0.889 173.970 174.900 -0.070 0.000 1.415 12 G CA -0.141 44.929 45.100 -0.051 0.000 0.871 12 G HN 0.175 nan 8.290 nan 0.000 0.543 13 L N 0.065 121.246 121.223 -0.071 0.000 2.406 13 L HA 0.847 5.186 4.340 -0.001 0.000 0.270 13 L C 0.051 176.895 176.870 -0.043 0.000 0.982 13 L CA -0.709 54.100 54.840 -0.052 0.000 0.843 13 L CB 1.390 43.415 42.059 -0.056 0.000 1.225 13 L HN 0.722 nan 8.230 nan 0.000 0.412 14 R N 5.449 125.951 120.500 0.002 0.000 2.480 14 R HA 0.468 4.808 4.340 -0.001 0.000 0.306 14 R C 0.133 176.493 176.300 0.100 0.000 0.958 14 R CA -0.707 55.392 56.100 -0.001 0.000 0.861 14 R CB 1.915 32.114 30.300 -0.169 0.000 1.171 14 R HN 0.731 nan 8.270 nan 0.000 0.445 15 L N 1.590 122.854 121.223 0.068 0.000 2.591 15 L HA 0.092 4.431 4.340 -0.001 0.000 0.228 15 L C 0.423 177.351 176.870 0.097 0.000 1.133 15 L CA 0.471 55.357 54.840 0.076 0.000 0.880 15 L CB -0.229 41.856 42.059 0.043 0.000 1.033 15 L HN 0.375 nan 8.230 nan 0.000 0.450 16 K N 0.739 121.218 120.400 0.132 0.000 2.371 16 K HA 0.418 4.737 4.320 -0.001 0.000 0.251 16 K C -0.366 176.375 176.600 0.234 0.000 0.934 16 K CA -0.554 55.817 56.287 0.139 0.000 0.798 16 K CB 1.215 33.776 32.500 0.102 0.000 1.204 16 K HN -0.088 nan 8.250 nan 0.000 0.427 17 I N 4.561 125.240 120.570 0.181 0.000 2.948 17 I HA -0.005 4.164 4.170 -0.001 0.000 0.303 17 I C -0.076 176.223 176.117 0.304 0.000 1.224 17 I CA 0.605 62.019 61.300 0.191 0.000 1.442 17 I CB -0.298 37.771 38.000 0.115 0.000 1.328 17 I HN 0.807 nan 8.210 nan 0.000 0.578 18 Y N 3.528 123.942 120.300 0.190 0.000 2.725 18 Y HA 0.593 5.142 4.550 -0.001 0.000 0.333 18 Y C -1.386 174.571 175.900 0.095 0.000 1.242 18 Y CA -1.569 56.614 58.100 0.139 0.000 1.059 18 Y CB 0.896 39.402 38.460 0.077 0.000 1.306 18 Y HN 0.288 nan 8.280 nan 0.000 0.454 19 K N 1.788 122.256 120.400 0.114 0.000 2.110 19 K HA 0.292 4.611 4.320 -0.001 0.000 0.263 19 K C -1.043 175.615 176.600 0.097 0.000 0.975 19 K CA -0.816 55.413 56.287 -0.096 0.000 0.895 19 K CB 1.134 33.514 32.500 -0.201 0.000 1.060 19 K HN 0.808 nan 8.250 nan 0.000 0.448 20 D N -0.270 120.119 120.400 -0.018 0.000 2.506 20 D HA -0.044 4.595 4.640 -0.001 0.000 0.272 20 D C 1.048 177.360 176.300 0.020 0.000 1.214 20 D CA -0.474 53.585 54.000 0.099 0.000 1.067 20 D CB 0.169 41.026 40.800 0.096 0.000 1.117 20 D HN 0.498 nan 8.370 nan 0.000 0.578 21 T N -1.833 112.745 114.554 0.040 0.000 2.929 21 T HA -0.152 4.198 4.350 -0.001 0.000 0.271 21 T C 0.986 175.635 174.700 -0.085 0.000 1.085 21 T CA 1.202 63.297 62.100 -0.009 0.000 1.125 21 T CB -0.300 68.578 68.868 0.017 0.000 0.874 21 T HN 0.396 nan 8.240 nan 0.000 0.494 22 E N 0.043 120.152 120.200 -0.151 0.000 2.442 22 E HA 0.197 4.547 4.350 -0.001 0.000 0.195 22 E C 1.726 177.967 176.600 -0.598 0.000 1.030 22 E CA 0.613 56.803 56.400 -0.351 0.000 0.869 22 E CB 0.103 29.574 29.700 -0.382 0.000 0.857 22 E HN 0.700 nan 8.360 nan 0.000 0.505 23 G N 0.907 109.440 108.800 -0.446 0.000 2.179 23 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 23 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 23 G C -0.149 174.488 174.900 -0.439 0.000 0.990 23 G CA -0.185 44.666 45.100 -0.415 0.000 0.646 23 G HN 0.128 nan 8.290 nan 0.000 0.517 24 Y N 0.097 120.286 120.300 -0.184 0.000 2.307 24 Y HA 0.637 5.187 4.550 -0.001 0.000 0.324 24 Y C 0.802 176.532 175.900 -0.285 0.000 1.238 24 Y CA -1.651 56.324 58.100 -0.209 0.000 1.280 24 Y CB 0.276 38.678 38.460 -0.097 0.000 1.248 24 Y HN 0.140 nan 8.280 nan 0.000 0.508 25 Y N 1.087 121.440 120.300 0.089 0.000 2.465 25 Y HA 0.304 4.853 4.550 -0.001 0.000 0.331 25 Y C 0.570 176.380 175.900 -0.149 0.000 1.102 25 Y CA 0.252 58.320 58.100 -0.054 0.000 1.358 25 Y CB 0.363 38.809 38.460 -0.022 0.000 1.213 25 Y HN 0.535 nan 8.280 nan 0.000 0.525 26 T N 4.415 118.865 114.554 -0.174 0.000 2.816 26 T HA 0.698 5.047 4.350 -0.001 0.000 0.299 26 T C -1.402 173.072 174.700 -0.377 0.000 1.230 26 T CA -0.715 61.181 62.100 -0.340 0.000 1.007 26 T CB 2.058 70.546 68.868 -0.633 0.000 1.289 26 T HN 0.514 nan 8.240 nan 0.000 0.508 27 I N -0.475 120.040 120.570 -0.092 0.000 2.984 27 I HA 0.553 4.722 4.170 -0.001 0.000 0.303 27 I C 0.635 176.908 176.117 0.261 0.000 1.381 27 I CA 0.382 61.767 61.300 0.142 0.000 0.988 27 I CB 1.544 39.626 38.000 0.137 0.000 1.307 27 I HN 0.915 nan 8.210 nan 0.000 0.460 28 G N 4.875 113.836 108.800 0.269 0.000 2.596 28 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.304 28 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.304 28 G C 0.027 175.019 174.900 0.153 0.000 1.189 28 G CA 0.537 45.743 45.100 0.176 0.000 0.986 28 G HN 0.746 nan 8.290 nan 0.000 0.548 29 I N 2.729 123.344 120.570 0.076 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.285 29 I C 1.453 177.680 176.117 0.183 0.000 1.128 29 I CA 0.865 62.126 61.300 -0.064 0.000 1.261 29 I CB 0.198 37.818 38.000 -0.633 0.000 1.529 29 I HN 1.690 nan 8.210 nan 0.000 0.557 30 G N 2.608 111.576 108.800 0.280 0.000 2.168 30 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.257 30 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.257 30 G C 0.289 175.326 174.900 0.229 0.000 0.997 30 G CA 0.091 45.395 45.100 0.342 0.000 0.708 30 G HN 0.715 nan 8.290 nan 0.000 0.520 31 H N -0.125 119.026 119.070 0.134 0.000 3.015 31 H HA 0.482 5.037 4.556 -0.001 0.000 0.268 31 H C 0.746 176.065 175.328 -0.014 0.000 1.113 31 H CA -0.630 55.443 56.048 0.043 0.000 1.479 31 H CB 0.263 30.075 29.762 0.083 0.000 1.493 31 H HN 0.367 nan 8.280 nan 0.000 0.486 32 L N 5.725 126.652 121.223 -0.492 0.000 2.462 32 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 32 L C -0.044 176.617 176.870 -0.348 0.000 1.166 32 L CA 0.464 55.101 54.840 -0.338 0.000 0.880 32 L CB 0.251 42.151 42.059 -0.265 0.000 1.142 32 L HN 0.852 nan 8.230 nan 0.000 0.473 33 L N 2.935 124.086 121.223 -0.121 0.000 2.130 33 L HA 0.217 4.557 4.340 -0.001 0.000 0.200 33 L C 0.825 177.665 176.870 -0.050 0.000 1.075 33 L CA 0.908 55.726 54.840 -0.036 0.000 0.768 33 L CB -0.140 41.944 42.059 0.042 0.000 0.933 33 L HN 0.796 nan 8.230 nan 0.000 0.451 34 T N -1.661 112.880 114.554 -0.021 0.000 2.957 34 T HA 0.193 4.542 4.350 -0.001 0.000 0.336 34 T C -0.566 174.084 174.700 -0.083 0.000 1.462 34 T CA -0.702 61.370 62.100 -0.047 0.000 1.073 34 T CB 1.412 70.285 68.868 0.007 0.000 1.319 34 T HN 0.009 nan 8.240 nan 0.000 0.485 35 K N 1.735 122.000 120.400 -0.225 0.000 2.504 35 K HA 0.194 4.514 4.320 -0.001 0.000 0.199 35 K C 0.686 177.269 176.600 -0.029 0.000 1.028 35 K CA -0.153 55.879 56.287 -0.424 0.000 1.164 35 K CB 0.308 32.437 32.500 -0.619 0.000 0.877 35 K HN 0.436 nan 8.250 nan 0.000 0.508 36 S N 1.348 117.092 115.700 0.073 0.000 2.617 36 S HA 0.306 4.775 4.470 -0.001 0.000 0.283 36 S C -2.033 172.721 174.600 0.256 0.000 1.189 36 S CA -1.557 56.721 58.200 0.129 0.000 1.036 36 S CB 1.221 64.464 63.200 0.071 0.000 1.014 36 S HN -0.102 nan 8.310 nan 0.000 0.522 37 P HA 0.132 nan 4.420 nan 0.000 0.249 37 P C 0.027 177.512 177.300 0.308 0.000 1.229 37 P CA 0.160 63.411 63.100 0.251 0.000 0.788 37 P CB 0.006 31.791 31.700 0.140 0.000 1.072 38 S N 0.552 116.365 115.700 0.187 0.000 2.430 38 S HA 0.192 4.661 4.470 -0.001 0.000 0.289 38 S C 1.001 175.518 174.600 -0.138 0.000 1.143 38 S CA -0.678 57.559 58.200 0.061 0.000 1.067 38 S CB 0.050 63.258 63.200 0.013 0.000 0.964 38 S HN -0.105 nan 8.310 nan 0.000 0.485 39 L N 5.755 126.850 121.223 -0.213 0.000 2.349 39 L HA -0.036 4.303 4.340 -0.001 0.000 0.220 39 L C 1.423 178.103 176.870 -0.317 0.000 1.130 39 L CA 1.862 56.395 54.840 -0.512 0.000 0.791 39 L CB -0.492 41.427 42.059 -0.235 0.000 0.918 39 L HN 0.728 nan 8.230 nan 0.000 0.444 40 N N -0.965 117.633 118.700 -0.169 0.000 2.336 40 N HA 0.041 4.781 4.740 -0.001 0.000 0.177 40 N C 1.860 177.306 175.510 -0.106 0.000 1.018 40 N CA 0.932 53.915 53.050 -0.112 0.000 0.878 40 N CB -0.237 38.214 38.487 -0.060 0.000 0.997 40 N HN 0.411 nan 8.380 nan 0.000 0.433 41 A N 0.733 123.493 122.820 -0.100 0.000 1.972 41 A HA 0.038 4.357 4.320 -0.001 0.000 0.219 41 A C 2.200 179.725 177.584 -0.099 0.000 1.169 41 A CA 1.694 53.688 52.037 -0.071 0.000 0.635 41 A CB -0.783 18.195 19.000 -0.036 0.000 0.810 41 A HN 0.321 nan 8.150 nan 0.000 0.446 42 A N -0.233 122.470 122.820 -0.195 0.000 1.929 42 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 42 A C 2.056 179.548 177.584 -0.154 0.000 1.176 42 A CA 1.592 53.498 52.037 -0.219 0.000 0.628 42 A CB -0.308 18.389 19.000 -0.504 0.000 0.816 42 A HN 0.524 nan 8.150 nan 0.000 0.444 43 K N -0.274 120.033 120.400 -0.154 0.000 2.155 43 K HA -0.063 4.257 4.320 -0.001 0.000 0.203 43 K C 2.355 178.923 176.600 -0.053 0.000 1.052 43 K CA 1.149 57.382 56.287 -0.090 0.000 0.948 43 K CB -0.142 32.311 32.500 -0.079 0.000 0.728 43 K HN 0.436 nan 8.250 nan 0.000 0.448 44 S N 1.113 116.780 115.700 -0.054 0.000 2.348 44 S HA -0.164 4.306 4.470 -0.001 0.000 0.221 44 S C 1.841 176.428 174.600 -0.021 0.000 1.033 44 S CA 1.195 59.375 58.200 -0.033 0.000 1.010 44 S CB -0.082 63.099 63.200 -0.033 0.000 0.891 44 S HN 0.184 nan 8.310 nan 0.000 0.442 45 E N 0.900 121.087 120.200 -0.021 0.000 2.085 45 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 45 E C 2.124 178.733 176.600 0.015 0.000 0.994 45 E CA 1.018 57.417 56.400 -0.000 0.000 0.801 45 E CB -0.723 28.977 29.700 0.000 0.000 0.743 45 E HN 0.486 nan 8.360 nan 0.000 0.453 46 L N 2.035 123.262 121.223 0.008 0.000 2.012 46 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 46 L C 1.568 178.442 176.870 0.006 0.000 1.073 46 L CA 1.985 56.836 54.840 0.017 0.000 0.748 46 L CB -0.537 41.527 42.059 0.008 0.000 0.891 46 L HN -0.067 nan 8.230 nan 0.000 0.431 47 D N -0.450 119.948 120.400 -0.003 0.000 2.144 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.200 47 D C 2.111 178.409 176.300 -0.002 0.000 0.978 47 D CA 1.463 55.461 54.000 -0.004 0.000 0.833 47 D CB -0.085 40.711 40.800 -0.007 0.000 0.961 47 D HN 0.480 nan 8.370 nan 0.000 0.470 48 K N 0.916 121.316 120.400 -0.000 0.000 2.097 48 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 48 K C 1.958 178.560 176.600 0.004 0.000 1.050 48 K CA 1.236 57.524 56.287 0.002 0.000 0.938 48 K CB 0.013 32.515 32.500 0.003 0.000 0.718 48 K HN -0.000 nan 8.250 nan 0.000 0.442 49 A N 1.055 123.880 122.820 0.008 0.000 1.898 49 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 49 A C 2.001 179.572 177.584 -0.021 0.000 1.181 49 A CA 1.074 53.111 52.037 -0.001 0.000 0.620 49 A CB -0.317 18.685 19.000 0.003 0.000 0.819 49 A HN 0.301 nan 8.150 nan 0.000 0.442 50 I N -1.425 119.135 120.570 -0.016 0.000 2.400 50 I HA 0.084 4.254 4.170 -0.001 0.000 0.248 50 I C 1.925 178.037 176.117 -0.009 0.000 1.109 50 I CA 1.480 62.770 61.300 -0.016 0.000 1.425 50 I CB -1.310 36.684 38.000 -0.010 0.000 1.094 50 I HN 0.565 nan 8.210 nan 0.000 0.425 51 G N 1.833 110.630 108.800 -0.006 0.000 2.134 51 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.209 51 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.209 51 G C 0.420 175.319 174.900 -0.003 0.000 0.993 51 G CA 0.274 45.372 45.100 -0.004 0.000 0.669 51 G HN 0.590 nan 8.290 nan 0.000 0.519 52 R N -1.737 118.762 120.500 -0.003 0.000 2.747 52 R HA 0.531 4.871 4.340 -0.001 0.000 0.272 52 R C -1.125 175.174 176.300 -0.002 0.000 1.032 52 R CA -0.867 55.231 56.100 -0.002 0.000 0.896 52 R CB 0.135 30.435 30.300 -0.001 0.000 1.253 52 R HN 0.012 nan 8.270 nan 0.000 0.461 53 N N 0.473 119.172 118.700 -0.002 0.000 2.415 53 N HA 0.045 4.784 4.740 -0.001 0.000 0.250 53 N C 0.569 176.079 175.510 -0.001 0.000 1.127 53 N CA 0.259 53.308 53.050 -0.003 0.000 0.945 53 N CB 1.245 39.731 38.487 -0.003 0.000 1.196 53 N HN 0.665 nan 8.380 nan 0.000 0.499 54 T N 0.123 114.676 114.554 -0.001 0.000 3.031 54 T HA 0.041 4.390 4.350 -0.001 0.000 0.254 54 T C 0.867 175.569 174.700 0.004 0.000 1.060 54 T CA 0.124 62.225 62.100 0.003 0.000 1.135 54 T CB -0.123 68.749 68.868 0.006 0.000 0.896 54 T HN 0.544 nan 8.240 nan 0.000 0.472 55 N N 0.854 119.554 118.700 -0.001 0.000 2.754 55 N HA -0.129 4.610 4.740 -0.001 0.000 0.248 55 N C 0.847 176.359 175.510 0.004 0.000 1.093 55 N CA 1.383 54.432 53.050 -0.001 0.000 0.699 55 N CB -1.583 36.905 38.487 0.002 0.000 1.016 55 N HN 1.137 nan 8.380 nan 0.000 0.552 56 G N -2.258 106.543 108.800 0.002 0.000 2.168 56 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.257 56 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.257 56 G C -0.088 174.833 174.900 0.034 0.000 0.997 56 G CA 0.505 45.612 45.100 0.012 0.000 0.708 56 G HN 0.940 nan 8.290 nan 0.000 0.520 57 V N 1.626 121.558 119.914 0.029 0.000 2.623 57 V HA 0.723 4.843 4.120 -0.001 0.000 0.304 57 V C 0.380 176.492 176.094 0.031 0.000 1.054 57 V CA -0.472 61.850 62.300 0.036 0.000 0.882 57 V CB 1.886 33.727 31.823 0.030 0.000 1.002 57 V HN 0.671 nan 8.190 nan 0.000 0.424 58 I N 1.255 121.848 120.570 0.038 0.000 2.957 58 I HA 0.861 5.030 4.170 -0.001 0.000 0.310 58 I C 0.285 176.420 176.117 0.029 0.000 1.063 58 I CA -0.616 60.702 61.300 0.030 0.000 1.033 58 I CB 2.496 40.515 38.000 0.031 0.000 1.230 58 I HN 0.647 nan 8.210 nan 0.000 0.447 59 T N -0.287 114.280 114.554 0.022 0.000 2.874 59 T HA 0.274 4.623 4.350 -0.001 0.000 0.281 59 T C 0.805 175.519 174.700 0.024 0.000 0.994 59 T CA -0.359 61.753 62.100 0.020 0.000 1.015 59 T CB 1.770 70.646 68.868 0.014 0.000 1.028 59 T HN 0.905 nan 8.240 nan 0.000 0.523 60 K N 0.779 121.192 120.400 0.021 0.000 2.044 60 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 60 K C 1.651 178.270 176.600 0.031 0.000 1.049 60 K CA 2.217 58.518 56.287 0.024 0.000 0.927 60 K CB -0.509 32.001 32.500 0.016 0.000 0.713 60 K HN 0.729 nan 8.250 nan 0.000 0.443 61 D N 0.355 120.770 120.400 0.024 0.000 2.127 61 D HA -0.189 4.450 4.640 -0.001 0.000 0.190 61 D C 1.725 178.045 176.300 0.032 0.000 1.000 61 D CA 1.701 55.716 54.000 0.024 0.000 0.839 61 D CB -0.092 40.716 40.800 0.014 0.000 0.955 61 D HN 0.326 nan 8.370 nan 0.000 0.446 62 E N -0.066 120.149 120.200 0.025 0.000 2.086 62 E HA -0.271 4.078 4.350 -0.001 0.000 0.200 62 E C 2.079 178.699 176.600 0.033 0.000 1.012 62 E CA 1.276 57.689 56.400 0.021 0.000 0.812 62 E CB -0.185 29.524 29.700 0.015 0.000 0.743 62 E HN 0.286 nan 8.360 nan 0.000 0.453 63 A N 0.851 123.699 122.820 0.046 0.000 1.933 63 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 63 A C 1.933 179.593 177.584 0.127 0.000 1.175 63 A CA 1.665 53.743 52.037 0.068 0.000 0.628 63 A CB -0.392 18.642 19.000 0.057 0.000 0.814 63 A HN 0.181 nan 8.150 nan 0.000 0.444 64 E N -0.709 119.568 120.200 0.128 0.000 2.152 64 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 64 E C 2.056 178.772 176.600 0.193 0.000 0.983 64 E CA 1.064 57.589 56.400 0.208 0.000 0.818 64 E CB -0.025 29.753 29.700 0.130 0.000 0.758 64 E HN 0.633 nan 8.360 nan 0.000 0.467 65 K N 0.565 121.031 120.400 0.110 0.000 2.057 65 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 65 K C 1.987 178.644 176.600 0.094 0.000 1.050 65 K CA 0.824 57.157 56.287 0.077 0.000 0.935 65 K CB 0.012 32.533 32.500 0.034 0.000 0.715 65 K HN 0.121 nan 8.250 nan 0.000 0.439 66 L N 0.315 121.583 121.223 0.075 0.000 2.083 66 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 66 L C 2.472 179.479 176.870 0.228 0.000 1.083 66 L CA 0.914 55.769 54.840 0.025 0.000 0.752 66 L CB -0.546 41.400 42.059 -0.189 0.000 0.899 66 L HN 0.194 nan 8.230 nan 0.000 0.433 67 F N 1.573 121.610 119.950 0.145 0.000 2.102 67 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 67 F C 2.461 178.442 175.800 0.303 0.000 1.105 67 F CA 1.451 59.613 58.000 0.270 0.000 1.239 67 F CB -0.603 38.544 39.000 0.245 0.000 0.991 67 F HN 0.094 nan 8.300 nan 0.000 0.474 68 N N 0.644 119.469 118.700 0.209 0.000 2.061 68 N HA -0.231 4.509 4.740 -0.001 0.000 0.193 68 N C 1.843 177.424 175.510 0.118 0.000 1.030 68 N CA 1.933 55.063 53.050 0.134 0.000 0.856 68 N CB -0.621 37.913 38.487 0.077 0.000 1.023 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.261 120.133 119.800 0.120 0.000 2.124 69 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 69 Q C 1.179 177.248 176.000 0.116 0.000 0.977 69 Q CA 1.090 56.950 55.803 0.095 0.000 0.850 69 Q CB -0.007 28.774 28.738 0.071 0.000 0.901 69 Q HN 0.367 nan 8.270 nan 0.000 0.429 70 D N -0.005 120.512 120.400 0.195 0.000 2.117 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 70 D C 1.995 178.436 176.300 0.236 0.000 0.982 70 D CA 0.878 55.014 54.000 0.227 0.000 0.828 70 D CB -0.100 40.897 40.800 0.328 0.000 0.967 70 D HN 0.055 nan 8.370 nan 0.000 0.464 71 V N 1.206 121.217 119.914 0.161 0.000 2.358 71 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 71 V C 2.155 178.239 176.094 -0.017 0.000 1.047 71 V CA 1.752 64.036 62.300 -0.026 0.000 1.035 71 V CB -0.427 31.094 31.823 -0.504 0.000 0.658 71 V HN 0.074 nan 8.190 nan 0.000 0.452 72 D N 0.442 120.851 120.400 0.016 0.000 2.123 72 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 72 D C 2.101 178.406 176.300 0.008 0.000 0.992 72 D CA 1.680 55.691 54.000 0.019 0.000 0.833 72 D CB -0.152 40.672 40.800 0.040 0.000 0.954 72 D HN 0.380 nan 8.370 nan 0.000 0.455 73 A N 0.142 122.976 122.820 0.023 0.000 1.969 73 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 73 A C 2.305 179.884 177.584 -0.008 0.000 1.169 73 A CA 1.978 54.019 52.037 0.006 0.000 0.635 73 A CB -0.810 18.198 19.000 0.013 0.000 0.810 73 A HN 0.318 nan 8.150 nan 0.000 0.445 74 A N -0.451 122.378 122.820 0.015 0.000 1.855 74 A HA 0.029 4.348 4.320 -0.001 0.000 0.215 74 A C 2.204 179.765 177.584 -0.040 0.000 1.191 74 A CA 1.654 53.699 52.037 0.014 0.000 0.613 74 A CB -1.019 18.044 19.000 0.106 0.000 0.829 74 A HN 0.366 nan 8.150 nan 0.000 0.442 75 V N 0.285 120.167 119.914 -0.053 0.000 2.282 75 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 75 V C 2.685 178.692 176.094 -0.145 0.000 1.057 75 V CA 2.457 64.687 62.300 -0.117 0.000 1.032 75 V CB -0.885 30.890 31.823 -0.080 0.000 0.645 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N 0.012 120.460 120.500 -0.086 0.000 2.081 76 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 76 R C 2.496 178.745 176.300 -0.084 0.000 1.131 76 R CA 1.384 57.437 56.100 -0.080 0.000 0.960 76 R CB -0.844 29.428 30.300 -0.046 0.000 0.856 76 R HN 0.598 nan 8.270 nan 0.000 0.436 77 G N 1.189 109.946 108.800 -0.072 0.000 2.422 77 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 77 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 77 G C 1.437 176.284 174.900 -0.088 0.000 1.146 77 G CA 0.560 45.620 45.100 -0.067 0.000 0.769 77 G HN 0.156 nan 8.290 nan 0.000 0.547 78 I N 0.446 120.939 120.570 -0.129 0.000 2.142 78 I HA -0.140 4.029 4.170 -0.001 0.000 0.240 78 I C 2.546 178.554 176.117 -0.182 0.000 1.078 78 I CA 0.845 62.043 61.300 -0.169 0.000 1.343 78 I CB -0.233 37.599 38.000 -0.281 0.000 1.046 78 I HN 0.094 nan 8.210 nan 0.000 0.405 79 L N 0.203 121.290 121.223 -0.228 0.000 2.450 79 L HA -0.150 4.190 4.340 -0.001 0.000 0.224 79 L C 2.255 179.070 176.870 -0.091 0.000 1.149 79 L CA 0.994 55.729 54.840 -0.175 0.000 0.816 79 L CB -0.506 41.449 42.059 -0.172 0.000 0.932 79 L HN 0.268 nan 8.230 nan 0.000 0.449 80 R N -1.201 119.253 120.500 -0.077 0.000 2.335 80 R HA 0.118 4.457 4.340 -0.001 0.000 0.210 80 R C 0.572 176.849 176.300 -0.038 0.000 0.892 80 R CA -0.155 55.916 56.100 -0.048 0.000 1.048 80 R CB 0.235 30.509 30.300 -0.043 0.000 1.067 80 R HN 0.219 nan 8.270 nan 0.000 0.524 81 N N 0.917 119.591 118.700 -0.043 0.000 2.472 81 N HA 0.108 4.847 4.740 -0.001 0.000 0.277 81 N C 0.553 176.053 175.510 -0.017 0.000 1.081 81 N CA 0.132 53.165 53.050 -0.028 0.000 0.973 81 N CB 1.810 40.278 38.487 -0.031 0.000 1.105 81 N HN 0.018 nan 8.380 nan 0.000 0.470 82 A N 4.229 127.044 122.820 -0.009 0.000 1.972 82 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 82 A C 1.978 179.565 177.584 0.005 0.000 1.169 82 A CA 1.474 53.510 52.037 -0.002 0.000 0.635 82 A CB -0.071 18.929 19.000 -0.001 0.000 0.810 82 A HN 0.692 nan 8.150 nan 0.000 0.446 83 K N -0.633 119.770 120.400 0.005 0.000 2.186 83 K HA 0.246 4.565 4.320 -0.001 0.000 0.202 83 K C 1.715 178.327 176.600 0.020 0.000 1.052 83 K CA 0.642 56.936 56.287 0.012 0.000 0.965 83 K CB -0.176 32.331 32.500 0.012 0.000 0.746 83 K HN 0.497 nan 8.250 nan 0.000 0.457 84 L N -0.079 121.151 121.223 0.013 0.000 2.102 84 L HA 0.006 4.346 4.340 -0.001 0.000 0.202 84 L C 2.267 179.170 176.870 0.055 0.000 1.076 84 L CA 0.810 55.666 54.840 0.027 0.000 0.761 84 L CB -0.389 41.670 42.059 -0.001 0.000 0.921 84 L HN 0.082 nan 8.230 nan 0.000 0.444 85 K N 0.803 121.216 120.400 0.023 0.000 2.059 85 K HA -0.199 4.120 4.320 -0.001 0.000 0.212 85 K C -0.646 176.018 176.600 0.107 0.000 1.050 85 K CA 2.055 58.363 56.287 0.036 0.000 0.927 85 K CB -0.850 31.653 32.500 0.006 0.000 0.714 85 K HN 0.168 nan 8.250 nan 0.000 0.447 86 P HA -0.097 nan 4.420 nan 0.000 0.219 86 P C 1.313 178.673 177.300 0.099 0.000 1.150 86 P CA 0.898 64.045 63.100 0.078 0.000 0.814 86 P CB 0.051 31.779 31.700 0.046 0.000 0.787 87 V N -1.167 118.814 119.914 0.112 0.000 2.307 87 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 87 V C 2.443 178.635 176.094 0.164 0.000 1.045 87 V CA 1.589 63.960 62.300 0.119 0.000 1.024 87 V CB -1.412 30.478 31.823 0.112 0.000 0.651 87 V HN -0.009 nan 8.190 nan 0.000 0.449 88 Y N 1.475 121.808 120.300 0.055 0.000 2.097 88 Y HA -0.270 4.278 4.550 -0.002 0.000 0.282 88 Y C 2.464 178.394 175.900 0.050 0.000 1.152 88 Y CA 2.171 60.305 58.100 0.056 0.000 1.136 88 Y CB -0.332 38.150 38.460 0.036 0.000 0.975 88 Y HN 0.290 nan 8.280 nan 0.000 0.498 89 D N -0.673 119.891 120.400 0.273 0.000 2.190 89 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 89 D C 2.341 178.676 176.300 0.058 0.000 0.992 89 D CA 1.709 55.805 54.000 0.159 0.000 0.854 89 D CB -0.496 40.388 40.800 0.140 0.000 0.936 89 D HN 0.491 nan 8.370 nan 0.000 0.462 90 S N -0.707 115.029 115.700 0.060 0.000 2.522 90 S HA 0.018 4.487 4.470 -0.001 0.000 0.227 90 S C 1.039 175.667 174.600 0.047 0.000 0.986 90 S CA -0.052 58.177 58.200 0.049 0.000 0.929 90 S CB -0.096 63.139 63.200 0.057 0.000 0.769 90 S HN 0.102 nan 8.310 nan 0.000 0.529 91 L N 2.468 123.690 121.223 -0.002 0.000 2.400 91 L HA 0.431 4.770 4.340 -0.001 0.000 0.264 91 L C 0.541 177.361 176.870 -0.082 0.000 1.061 91 L CA -1.121 53.722 54.840 0.004 0.000 0.799 91 L CB 0.510 42.562 42.059 -0.012 0.000 1.240 91 L HN 0.327 nan 8.230 nan 0.000 0.461 92 D N 0.530 120.884 120.400 -0.075 0.000 2.384 92 D HA 0.066 4.705 4.640 -0.001 0.000 0.244 92 D C 0.681 176.875 176.300 -0.177 0.000 1.251 92 D CA -0.192 53.739 54.000 -0.115 0.000 0.961 92 D CB 1.402 42.131 40.800 -0.118 0.000 1.116 92 D HN 0.570 nan 8.370 nan 0.000 0.484 93 A N 0.378 123.111 122.820 -0.145 0.000 2.015 93 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 93 A C 2.277 179.751 177.584 -0.183 0.000 1.163 93 A CA 0.831 52.788 52.037 -0.133 0.000 0.646 93 A CB -0.593 18.380 19.000 -0.045 0.000 0.806 93 A HN 0.414 nan 8.150 nan 0.000 0.448 94 V N -0.075 119.659 119.914 -0.299 0.000 2.283 94 V HA -0.204 3.915 4.120 -0.001 0.000 0.243 94 V C 2.515 178.266 176.094 -0.571 0.000 1.039 94 V CA 1.957 63.908 62.300 -0.582 0.000 1.016 94 V CB -0.766 30.599 31.823 -0.764 0.000 0.650 94 V HN 0.513 nan 8.190 nan 0.000 0.449 95 R N -0.247 119.982 120.500 -0.451 0.000 2.159 95 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 95 R C 2.467 178.587 176.300 -0.300 0.000 1.131 95 R CA 1.361 57.231 56.100 -0.383 0.000 0.982 95 R CB -0.336 29.838 30.300 -0.210 0.000 0.868 95 R HN 0.462 nan 8.270 nan 0.000 0.453 96 R N 0.039 120.372 120.500 -0.278 0.000 2.092 96 R HA -0.036 4.303 4.340 -0.001 0.000 0.231 96 R C 2.288 178.518 176.300 -0.117 0.000 1.119 96 R CA 1.174 57.113 56.100 -0.269 0.000 0.970 96 R CB -0.191 29.821 30.300 -0.481 0.000 0.864 96 R HN 0.193 nan 8.270 nan 0.000 0.440 97 A N 0.933 123.654 122.820 -0.165 0.000 1.933 97 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 97 A C 2.294 179.784 177.584 -0.156 0.000 1.175 97 A CA 1.673 53.658 52.037 -0.086 0.000 0.628 97 A CB -0.543 18.471 19.000 0.024 0.000 0.814 97 A HN 0.400 nan 8.150 nan 0.000 0.444 98 A N -0.680 121.924 122.820 -0.360 0.000 1.930 98 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 98 A C 2.096 179.489 177.584 -0.320 0.000 1.175 98 A CA 1.621 53.348 52.037 -0.518 0.000 0.627 98 A CB -0.534 17.724 19.000 -1.238 0.000 0.815 98 A HN 0.586 nan 8.150 nan 0.000 0.443 99 L N 0.178 121.320 121.223 -0.135 0.000 2.056 99 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 99 L C 2.204 179.134 176.870 0.100 0.000 1.078 99 L CA 1.652 56.595 54.840 0.172 0.000 0.749 99 L CB -0.423 41.810 42.059 0.291 0.000 0.901 99 L HN 0.446 nan 8.230 nan 0.000 0.433 100 I N -0.432 120.187 120.570 0.080 0.000 2.286 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 100 I C 2.355 178.507 176.117 0.059 0.000 1.115 100 I CA 1.264 62.603 61.300 0.066 0.000 1.392 100 I CB -0.677 37.344 38.000 0.036 0.000 1.065 100 I HN 0.452 nan 8.210 nan 0.000 0.418 101 N N 1.611 120.323 118.700 0.021 0.000 2.043 101 N HA -0.197 4.542 4.740 -0.001 0.000 0.193 101 N C 1.982 177.574 175.510 0.137 0.000 1.037 101 N CA 1.813 54.896 53.050 0.055 0.000 0.851 101 N CB -0.117 38.398 38.487 0.047 0.000 1.027 101 N HN 0.269 nan 8.380 nan 0.000 0.422 102 M N 0.112 119.751 119.600 0.064 0.000 2.080 102 M HA -0.149 4.331 4.480 -0.001 0.000 0.260 102 M C 2.281 178.545 176.300 -0.059 0.000 1.068 102 M CA 1.187 56.445 55.300 -0.070 0.000 1.109 102 M CB -0.266 32.187 32.600 -0.246 0.000 1.342 102 M HN -0.038 nan 8.290 nan 0.000 0.405 103 V N -0.014 119.894 119.914 -0.011 0.000 2.332 103 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 103 V C 2.112 178.244 176.094 0.063 0.000 1.055 103 V CA 1.984 64.278 62.300 -0.009 0.000 1.038 103 V CB -0.787 31.031 31.823 -0.008 0.000 0.651 103 V HN 0.382 nan 8.190 nan 0.000 0.450 104 F N 0.546 120.483 119.950 -0.022 0.000 2.095 104 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 104 F C 2.620 178.439 175.800 0.031 0.000 1.104 104 F CA 2.470 60.480 58.000 0.016 0.000 1.232 104 F CB -0.234 38.797 39.000 0.052 0.000 0.987 104 F HN 0.123 nan 8.300 nan 0.000 0.475 105 Q N 0.134 120.123 119.800 0.315 0.000 2.016 105 Q HA -0.196 4.143 4.340 -0.001 0.000 0.200 105 Q C 2.018 178.055 176.000 0.061 0.000 0.978 105 Q CA 2.065 58.003 55.803 0.225 0.000 0.833 105 Q CB -0.141 28.780 28.738 0.306 0.000 0.895 105 Q HN 0.639 nan 8.270 nan 0.000 0.427 106 M N -2.211 117.382 119.600 -0.012 0.000 2.333 106 M HA 0.381 4.860 4.480 -0.001 0.000 0.257 106 M C 0.379 176.636 176.300 -0.071 0.000 1.078 106 M CA 0.601 55.871 55.300 -0.050 0.000 1.005 106 M CB 1.239 33.786 32.600 -0.088 0.000 1.444 106 M HN 0.121 nan 8.290 nan 0.000 0.496 107 G N 1.885 110.636 108.800 -0.082 0.000 2.716 107 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.686 107 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.686 107 G C -0.169 174.682 174.900 -0.081 0.000 1.337 107 G CA -0.082 44.970 45.100 -0.079 0.000 0.829 107 G HN 0.607 nan 8.290 nan 0.000 0.599 108 E N 0.203 120.363 120.200 -0.066 0.000 2.070 108 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 108 E C 2.657 179.225 176.600 -0.053 0.000 1.004 108 E CA 1.971 58.335 56.400 -0.060 0.000 0.805 108 E CB -0.236 29.436 29.700 -0.047 0.000 0.744 108 E HN 0.597 nan 8.360 nan 0.000 0.451 109 T N 0.502 115.033 114.554 -0.038 0.000 2.684 109 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 109 T C 1.941 176.641 174.700 0.000 0.000 1.036 109 T CA 1.369 63.460 62.100 -0.015 0.000 1.148 109 T CB -0.769 68.093 68.868 -0.010 0.000 0.863 109 T HN 0.438 nan 8.240 nan 0.000 0.436 110 G N 1.134 109.925 108.800 -0.016 0.000 2.491 110 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 110 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 110 G C 1.706 176.572 174.900 -0.056 0.000 1.180 110 G CA 1.232 46.337 45.100 0.008 0.000 0.774 110 G HN 0.456 nan 8.290 nan 0.000 0.562 111 V N 1.602 121.377 119.914 -0.233 0.000 2.358 111 V HA -0.056 4.063 4.120 -0.001 0.000 0.246 111 V C 3.314 179.332 176.094 -0.127 0.000 1.047 111 V CA 1.766 63.822 62.300 -0.406 0.000 1.035 111 V CB -0.978 30.629 31.823 -0.360 0.000 0.658 111 V HN 0.479 nan 8.190 nan 0.000 0.452 112 A N 0.751 123.544 122.820 -0.046 0.000 2.084 112 A HA -0.130 4.189 4.320 -0.001 0.000 0.221 112 A C 2.250 179.876 177.584 0.069 0.000 1.161 112 A CA 1.864 53.906 52.037 0.008 0.000 0.653 112 A CB -0.920 18.081 19.000 0.001 0.000 0.802 112 A HN 0.576 nan 8.150 nan 0.000 0.457 113 G N -2.098 106.784 108.800 0.136 0.000 2.712 113 G HA2 0.168 4.127 3.960 -0.001 0.000 0.212 113 G HA3 0.168 4.127 3.960 -0.001 0.000 0.212 113 G C 0.334 175.397 174.900 0.271 0.000 1.142 113 G CA -0.142 45.068 45.100 0.183 0.000 0.789 113 G HN 0.339 nan 8.290 nan 0.000 0.535 114 F N 2.934 122.862 119.950 -0.036 0.000 2.625 114 F HA 0.185 4.711 4.527 -0.002 0.000 0.373 114 F C 2.039 177.816 175.800 -0.038 0.000 1.158 114 F CA -0.632 57.345 58.000 -0.039 0.000 1.354 114 F CB -1.059 37.902 39.000 -0.066 0.000 1.692 114 F HN -0.058 nan 8.300 nan 0.000 0.634 115 T N -0.452 114.160 114.554 0.098 0.000 2.620 115 T HA -0.312 4.038 4.350 -0.001 0.000 0.267 115 T C 1.993 176.705 174.700 0.021 0.000 1.044 115 T CA 2.062 64.189 62.100 0.045 0.000 1.161 115 T CB -0.114 68.765 68.868 0.018 0.000 0.862 115 T HN 0.405 nan 8.240 nan 0.000 0.438 116 N N 1.193 119.894 118.700 0.000 0.000 2.188 116 N HA -0.036 4.703 4.740 -0.001 0.000 0.184 116 N C 2.185 177.687 175.510 -0.013 0.000 1.018 116 N CA 1.338 54.379 53.050 -0.016 0.000 0.858 116 N CB -0.452 38.016 38.487 -0.033 0.000 0.989 116 N HN 0.412 nan 8.380 nan 0.000 0.426 117 S N 1.778 117.486 115.700 0.013 0.000 2.383 117 S HA 0.047 4.516 4.470 -0.001 0.000 0.227 117 S C 2.238 176.817 174.600 -0.034 0.000 1.026 117 S CA 0.504 58.704 58.200 0.000 0.000 0.981 117 S CB -0.370 62.860 63.200 0.050 0.000 0.818 117 S HN 0.213 nan 8.310 nan 0.000 0.472 118 L N 1.277 122.501 121.223 0.000 0.000 2.046 118 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 118 L C 2.876 179.731 176.870 -0.025 0.000 1.077 118 L CA 1.481 56.314 54.840 -0.012 0.000 0.747 118 L CB -0.472 41.598 42.059 0.019 0.000 0.896 118 L HN 0.304 nan 8.230 nan 0.000 0.432 119 R N 0.520 121.004 120.500 -0.026 0.000 2.075 119 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 119 R C 2.329 178.585 176.300 -0.073 0.000 1.126 119 R CA 1.417 57.493 56.100 -0.041 0.000 0.963 119 R CB -0.150 30.129 30.300 -0.034 0.000 0.858 119 R HN 0.263 nan 8.270 nan 0.000 0.435 120 M N 0.390 119.942 119.600 -0.080 0.000 2.117 120 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 120 M C 2.183 178.378 176.300 -0.174 0.000 1.065 120 M CA 1.152 56.379 55.300 -0.122 0.000 1.114 120 M CB -0.342 32.199 32.600 -0.100 0.000 1.361 120 M HN 0.137 nan 8.290 nan 0.000 0.408 121 L N 0.617 121.767 121.223 -0.122 0.000 2.013 121 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 121 L C 2.601 179.409 176.870 -0.104 0.000 1.073 121 L CA 1.995 56.788 54.840 -0.079 0.000 0.753 121 L CB -0.852 41.179 42.059 -0.046 0.000 0.890 121 L HN 0.365 nan 8.230 nan 0.000 0.432 122 Q N -0.986 118.769 119.800 -0.076 0.000 2.084 122 Q HA -0.250 4.090 4.340 -0.001 0.000 0.202 122 Q C 1.902 177.821 176.000 -0.134 0.000 0.978 122 Q CA 1.795 57.560 55.803 -0.063 0.000 0.844 122 Q CB -0.016 28.702 28.738 -0.033 0.000 0.898 122 Q HN 0.616 nan 8.270 nan 0.000 0.426 123 Q N 0.069 119.762 119.800 -0.178 0.000 2.466 123 Q HA -0.014 4.325 4.340 -0.001 0.000 0.210 123 Q C -0.382 175.394 176.000 -0.373 0.000 0.961 123 Q CA 0.358 56.034 55.803 -0.213 0.000 0.953 123 Q CB 0.214 28.853 28.738 -0.166 0.000 1.011 123 Q HN 0.196 nan 8.270 nan 0.000 0.516 124 K N 0.182 120.214 120.400 -0.613 0.000 3.088 124 K HA -0.217 4.102 4.320 -0.001 0.000 0.273 124 K C -0.693 175.082 176.600 -1.374 0.000 1.111 124 K CA 0.636 56.120 56.287 -1.338 0.000 0.803 124 K CB -1.338 30.637 32.500 -0.875 0.000 1.226 124 K HN 0.305 nan 8.250 nan 0.000 0.485 125 R N 0.439 120.474 120.500 -0.775 0.000 3.701 125 R HA 0.065 4.405 4.340 -0.001 0.000 0.210 125 R C 0.668 176.781 176.300 -0.311 0.000 1.598 125 R CA -0.271 55.554 56.100 -0.457 0.000 1.427 125 R CB -0.363 29.788 30.300 -0.248 0.000 1.339 125 R HN 0.284 nan 8.270 nan 0.000 0.720 126 W N 0.758 122.058 121.300 0.002 0.000 2.321 126 W HA -0.229 4.432 4.660 0.000 0.000 0.306 126 W C 1.357 177.886 176.519 0.016 0.000 1.217 126 W CA 0.666 58.020 57.345 0.015 0.000 1.257 126 W CB -0.155 29.325 29.460 0.033 0.000 1.145 126 W HN 0.398 nan 8.180 nan 0.000 0.509 127 D N 0.361 120.872 120.400 0.184 0.000 2.123 127 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 127 D C 1.866 178.205 176.300 0.066 0.000 0.976 127 D CA 1.612 55.683 54.000 0.118 0.000 0.831 127 D CB -0.314 40.539 40.800 0.088 0.000 0.974 127 D HN 0.440 nan 8.370 nan 0.000 0.469 128 E N 0.698 120.913 120.200 0.026 0.000 2.152 128 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 128 E C 2.172 178.775 176.600 0.005 0.000 0.983 128 E CA 0.322 56.722 56.400 0.002 0.000 0.818 128 E CB -0.124 29.561 29.700 -0.025 0.000 0.758 128 E HN 0.166 nan 8.360 nan 0.000 0.467 129 M N 1.640 121.249 119.600 0.014 0.000 2.080 129 M HA -0.142 4.337 4.480 -0.001 0.000 0.260 129 M C 2.349 178.676 176.300 0.046 0.000 1.068 129 M CA 1.920 57.227 55.300 0.012 0.000 1.109 129 M CB -0.511 32.105 32.600 0.027 0.000 1.342 129 M HN 0.175 nan 8.290 nan 0.000 0.405 130 A N -0.599 122.275 122.820 0.089 0.000 1.972 130 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 130 A C 2.185 179.797 177.584 0.047 0.000 1.169 130 A CA 1.806 53.908 52.037 0.109 0.000 0.635 130 A CB -0.972 18.110 19.000 0.136 0.000 0.810 130 A HN 0.416 nan 8.150 nan 0.000 0.446 131 V N 1.030 120.954 119.914 0.017 0.000 2.379 131 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 131 V C 2.527 178.597 176.094 -0.040 0.000 1.044 131 V CA 1.989 64.272 62.300 -0.028 0.000 1.036 131 V CB -0.857 30.952 31.823 -0.023 0.000 0.664 131 V HN 0.771 nan 8.190 nan 0.000 0.453 132 N N 0.421 119.113 118.700 -0.014 0.000 2.120 132 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 132 N C 1.880 177.400 175.510 0.017 0.000 1.024 132 N CA 1.423 54.464 53.050 -0.016 0.000 0.852 132 N CB -0.103 38.373 38.487 -0.019 0.000 1.003 132 N HN 0.436 nan 8.380 nan 0.000 0.424 133 L N 0.754 122.031 121.223 0.091 0.000 2.191 133 L HA -0.080 4.260 4.340 -0.001 0.000 0.212 133 L C 2.459 179.457 176.870 0.214 0.000 1.103 133 L CA 0.945 55.936 54.840 0.252 0.000 0.769 133 L CB -0.374 41.928 42.059 0.405 0.000 0.908 133 L HN 0.185 nan 8.230 nan 0.000 0.438 134 A N -0.201 122.594 122.820 -0.042 0.000 2.121 134 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 134 A C 1.249 178.649 177.584 -0.307 0.000 1.154 134 A CA 0.878 52.650 52.037 -0.442 0.000 0.679 134 A CB -0.251 18.327 19.000 -0.703 0.000 0.795 134 A HN 0.294 nan 8.150 nan 0.000 0.458 135 K N 1.510 121.840 120.400 -0.116 0.000 2.333 135 K HA 0.289 4.608 4.320 -0.001 0.000 0.241 135 K C -0.509 176.085 176.600 -0.009 0.000 1.193 135 K CA 0.214 56.462 56.287 -0.065 0.000 1.142 135 K CB 0.094 32.555 32.500 -0.066 0.000 1.731 135 K HN 0.431 nan 8.250 nan 0.000 0.344 136 S N -0.818 114.928 115.700 0.077 0.000 2.556 136 S HA 0.291 4.760 4.470 -0.001 0.000 0.271 136 S C 0.592 175.316 174.600 0.207 0.000 1.135 136 S CA -1.131 57.150 58.200 0.135 0.000 0.858 136 S CB 2.067 65.428 63.200 0.269 0.000 1.114 136 S HN 0.495 nan 8.310 nan 0.000 0.468 137 R N 0.081 120.694 120.500 0.189 0.000 2.096 137 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 137 R C 1.827 178.292 176.300 0.275 0.000 1.127 137 R CA 2.040 58.255 56.100 0.192 0.000 0.968 137 R CB -0.513 29.888 30.300 0.167 0.000 0.861 137 R HN 0.817 nan 8.270 nan 0.000 0.440 138 W N 0.718 122.134 121.300 0.193 0.000 2.315 138 W HA -0.324 4.336 4.660 0.000 0.000 0.323 138 W C 1.924 178.579 176.519 0.226 0.000 1.233 138 W CA 2.045 59.527 57.345 0.229 0.000 1.267 138 W CB -1.062 28.601 29.460 0.337 0.000 1.160 138 W HN 0.197 nan 8.180 nan 0.000 0.474 139 Y N 1.688 121.914 120.300 -0.123 0.000 2.165 139 Y HA -0.282 4.268 4.550 -0.001 0.000 0.286 139 Y C 2.160 177.940 175.900 -0.201 0.000 1.155 139 Y CA 2.762 60.633 58.100 -0.383 0.000 1.164 139 Y CB -0.954 37.401 38.460 -0.176 0.000 0.978 139 Y HN 0.066 nan 8.280 nan 0.000 0.513 140 N N -0.566 118.208 118.700 0.124 0.000 2.223 140 N HA -0.181 4.558 4.740 -0.001 0.000 0.185 140 N C 1.662 177.144 175.510 -0.047 0.000 1.016 140 N CA 1.301 54.381 53.050 0.050 0.000 0.863 140 N CB -0.090 38.462 38.487 0.108 0.000 0.983 140 N HN 0.376 nan 8.380 nan 0.000 0.429 141 Q N -0.435 119.346 119.800 -0.032 0.000 2.137 141 Q HA 0.031 4.371 4.340 -0.001 0.000 0.198 141 Q C 0.528 176.469 176.000 -0.098 0.000 0.960 141 Q CA 1.123 56.905 55.803 -0.035 0.000 0.847 141 Q CB 0.127 28.885 28.738 0.034 0.000 0.915 141 Q HN 0.459 nan 8.270 nan 0.000 0.448 142 T N -2.364 112.074 114.554 -0.193 0.000 3.542 142 T HA 0.274 4.623 4.350 -0.001 0.000 0.276 142 T C -2.340 172.108 174.700 -0.420 0.000 1.412 142 T CA -1.451 60.511 62.100 -0.229 0.000 1.664 142 T CB 1.297 70.092 68.868 -0.122 0.000 0.863 142 T HN -0.113 nan 8.240 nan 0.000 0.661 143 P HA -0.090 nan 4.420 nan 0.000 0.217 143 P C 1.252 178.236 177.300 -0.527 0.000 1.150 143 P CA 1.070 63.691 63.100 -0.798 0.000 0.832 143 P CB 0.214 31.470 31.700 -0.741 0.000 0.787 144 N N -0.130 118.380 118.700 -0.317 0.000 2.084 144 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 144 N C 2.009 177.408 175.510 -0.185 0.000 1.030 144 N CA 0.956 53.878 53.050 -0.212 0.000 0.849 144 N CB -0.822 37.579 38.487 -0.144 0.000 1.012 144 N HN 0.146 nan 8.380 nan 0.000 0.423 145 R N 0.946 121.351 120.500 -0.159 0.000 2.070 145 R HA -0.054 4.285 4.340 -0.001 0.000 0.233 145 R C 2.013 178.260 176.300 -0.088 0.000 1.137 145 R CA 1.510 57.567 56.100 -0.071 0.000 0.945 145 R CB -0.357 29.947 30.300 0.008 0.000 0.845 145 R HN 0.184 nan 8.270 nan 0.000 0.430 146 A N 1.596 124.219 122.820 -0.328 0.000 1.892 146 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 146 A C 2.052 179.567 177.584 -0.115 0.000 1.188 146 A CA 1.979 53.696 52.037 -0.533 0.000 0.631 146 A CB -0.432 17.815 19.000 -1.255 0.000 0.822 146 A HN 0.415 nan 8.150 nan 0.000 0.447 147 K N -0.623 119.709 120.400 -0.114 0.000 2.063 147 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 147 K C 2.279 178.899 176.600 0.033 0.000 1.048 147 K CA 1.565 57.874 56.287 0.036 0.000 0.928 147 K CB -0.250 32.246 32.500 -0.006 0.000 0.713 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.613 121.087 120.500 -0.043 0.000 2.073 148 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 148 R C 2.390 178.755 176.300 0.108 0.000 1.134 148 R CA 1.419 57.453 56.100 -0.110 0.000 0.952 148 R CB -0.566 29.507 30.300 -0.379 0.000 0.850 148 R HN 0.031 nan 8.270 nan 0.000 0.433 149 V N 1.441 121.499 119.914 0.240 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 149 V C 2.292 178.591 176.094 0.343 0.000 1.047 149 V CA 1.629 64.126 62.300 0.327 0.000 1.035 149 V CB -0.366 31.753 31.823 0.494 0.000 0.658 149 V HN 0.273 nan 8.190 nan 0.000 0.452 150 I N -0.149 120.676 120.570 0.425 0.000 2.286 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 150 I C 2.517 178.813 176.117 0.298 0.000 1.115 150 I CA 1.742 63.313 61.300 0.452 0.000 1.392 150 I CB -0.508 37.715 38.000 0.372 0.000 1.065 150 I HN 0.313 nan 8.210 nan 0.000 0.418 151 T N -0.048 114.614 114.554 0.179 0.000 2.777 151 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 151 T C 1.893 176.626 174.700 0.054 0.000 1.040 151 T CA 1.938 64.099 62.100 0.102 0.000 1.141 151 T CB -0.232 68.667 68.868 0.052 0.000 0.868 151 T HN 0.373 nan 8.240 nan 0.000 0.444 152 T N 1.610 116.188 114.554 0.039 0.000 2.720 152 T HA -0.073 4.276 4.350 -0.001 0.000 0.268 152 T C 1.536 176.116 174.700 -0.200 0.000 1.037 152 T CA 1.121 63.152 62.100 -0.114 0.000 1.144 152 T CB -0.463 68.326 68.868 -0.131 0.000 0.864 152 T HN 0.270 nan 8.240 nan 0.000 0.444 153 F N 1.012 120.929 119.950 -0.055 0.000 2.163 153 F HA 0.144 4.670 4.527 -0.001 0.000 0.297 153 F C 2.583 178.278 175.800 -0.175 0.000 1.094 153 F CA 0.599 58.544 58.000 -0.092 0.000 1.290 153 F CB -0.345 38.701 39.000 0.078 0.000 1.017 153 F HN -0.045 nan 8.300 nan 0.000 0.483 154 R N -0.080 120.517 120.500 0.163 0.000 2.070 154 R HA -0.159 4.180 4.340 -0.001 0.000 0.233 154 R C 2.345 178.564 176.300 -0.134 0.000 1.137 154 R CA 2.203 58.359 56.100 0.094 0.000 0.945 154 R CB -0.580 29.804 30.300 0.140 0.000 0.845 154 R HN 0.374 nan 8.270 nan 0.000 0.430 155 T N -3.563 110.908 114.554 -0.138 0.000 3.043 155 T HA 0.128 4.477 4.350 -0.001 0.000 0.263 155 T C 1.362 175.873 174.700 -0.316 0.000 1.094 155 T CA 0.787 62.774 62.100 -0.188 0.000 1.127 155 T CB 0.309 69.118 68.868 -0.099 0.000 0.905 155 T HN 0.482 nan 8.240 nan 0.000 0.490 156 G N 1.328 109.891 108.800 -0.396 0.000 2.155 156 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.257 156 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.257 156 G C 0.294 174.957 174.900 -0.396 0.000 0.983 156 G CA 1.006 45.833 45.100 -0.455 0.000 0.676 156 G HN 1.291 nan 8.290 nan 0.000 0.528 157 T N -4.232 110.123 114.554 -0.331 0.000 2.888 157 T HA 0.580 4.929 4.350 -0.001 0.000 0.288 157 T C 0.409 174.937 174.700 -0.287 0.000 1.063 157 T CA -0.372 61.556 62.100 -0.286 0.000 1.010 157 T CB 1.326 70.132 68.868 -0.103 0.000 1.214 157 T HN 0.316 nan 8.240 nan 0.000 0.533 158 W N 0.438 121.743 121.300 0.009 0.000 3.388 158 W HA 0.241 4.901 4.660 -0.000 0.000 0.324 158 W C 1.057 177.649 176.519 0.122 0.000 1.250 158 W CA -0.594 56.794 57.345 0.072 0.000 1.809 158 W CB 0.114 29.591 29.460 0.028 0.000 1.083 158 W HN 0.737 nan 8.180 nan 0.000 0.685 159 D N 0.976 121.512 120.400 0.228 0.000 2.116 159 D HA -0.246 4.394 4.640 -0.001 0.000 0.193 159 D C 2.248 178.624 176.300 0.128 0.000 0.998 159 D CA 1.911 56.002 54.000 0.151 0.000 0.836 159 D CB -0.746 40.097 40.800 0.072 0.000 0.951 159 D HN 0.193 nan 8.370 nan 0.000 0.449 160 A N -0.249 122.630 122.820 0.099 0.000 2.076 160 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 160 A C 1.357 178.830 177.584 -0.186 0.000 1.160 160 A CA 1.106 53.095 52.037 -0.080 0.000 0.653 160 A CB -0.712 18.173 19.000 -0.192 0.000 0.801 160 A HN 0.326 nan 8.150 nan 0.000 0.455 161 Y N -0.540 119.834 120.300 0.123 0.000 2.507 161 Y HA 0.257 4.807 4.550 -0.001 0.000 0.254 161 Y C 0.781 176.716 175.900 0.059 0.000 1.171 161 Y CA -0.093 58.067 58.100 0.100 0.000 1.238 161 Y CB 0.326 38.874 38.460 0.146 0.000 1.148 161 Y HN 0.182 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.505 120.400 0.175 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.351 56.287 0.107 0.000 0.838 162 K CB 0.000 32.566 32.500 0.110 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543