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 238l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMAFQMGETG 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 0.000 175.789 176.300 -0.852 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.875 0.000 0.988 1 M CB 0.000 31.670 32.600 -1.550 0.000 1.302 2 N N 2.329 120.608 118.700 -0.701 0.000 2.934 2 N HA 0.470 5.209 4.740 -0.001 0.000 0.253 2 N C -0.115 175.248 175.510 -0.246 0.000 1.466 2 N CA -0.791 52.073 53.050 -0.311 0.000 0.858 2 N CB 0.399 38.855 38.487 -0.052 0.000 1.459 2 N HN 0.605 nan 8.380 nan 0.000 0.532 3 I N -0.261 120.264 120.570 -0.074 0.000 2.248 3 I HA -0.077 4.092 4.170 -0.001 0.000 0.248 3 I C 1.066 177.017 176.117 -0.276 0.000 1.107 3 I CA 1.512 62.703 61.300 -0.183 0.000 1.373 3 I CB -0.506 37.344 38.000 -0.250 0.000 1.055 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 0.868 120.743 119.950 -0.125 0.000 2.113 4 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 4 F C 2.535 178.371 175.800 0.059 0.000 1.103 4 F CA 1.836 59.806 58.000 -0.049 0.000 1.248 4 F CB -0.721 38.226 39.000 -0.089 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.260 119.996 120.200 0.093 0.000 2.150 5 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 5 E C 2.203 178.735 176.600 -0.113 0.000 0.985 5 E CA 1.077 57.462 56.400 -0.024 0.000 0.814 5 E CB -0.225 29.385 29.700 -0.150 0.000 0.752 5 E HN 0.411 nan 8.360 nan 0.000 0.466 6 M N 0.602 120.055 119.600 -0.246 0.000 2.067 6 M HA -0.173 4.306 4.480 -0.001 0.000 0.260 6 M C 2.093 178.288 176.300 -0.175 0.000 1.069 6 M CA 1.527 56.595 55.300 -0.386 0.000 1.117 6 M CB 0.008 32.334 32.600 -0.458 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.220 120.932 121.223 -0.118 0.000 2.201 7 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 7 L C 2.554 179.377 176.870 -0.077 0.000 1.105 7 L CA 0.925 55.701 54.840 -0.106 0.000 0.775 7 L CB -0.510 41.419 42.059 -0.218 0.000 0.913 7 L HN 0.360 nan 8.230 nan 0.000 0.440 8 R N 0.630 121.119 120.500 -0.018 0.000 2.148 8 R HA -0.122 4.217 4.340 -0.001 0.000 0.227 8 R C 1.976 178.243 176.300 -0.055 0.000 1.103 8 R CA 1.370 57.402 56.100 -0.114 0.000 0.983 8 R CB -0.288 29.990 30.300 -0.036 0.000 0.874 8 R HN 0.282 nan 8.270 nan 0.000 0.451 9 I N 0.307 120.880 120.570 0.006 0.000 2.333 9 I HA -0.185 3.984 4.170 -0.001 0.000 0.246 9 I C 1.317 177.483 176.117 0.081 0.000 1.106 9 I CA 1.259 62.596 61.300 0.061 0.000 1.411 9 I CB -0.154 37.941 38.000 0.158 0.000 1.082 9 I HN 0.175 nan 8.210 nan 0.000 0.420 10 D N 0.390 120.858 120.400 0.113 0.000 2.224 10 D HA -0.119 4.521 4.640 -0.001 0.000 0.205 10 D C 1.952 178.300 176.300 0.080 0.000 0.965 10 D CA 1.025 55.100 54.000 0.124 0.000 0.852 10 D CB 0.030 40.936 40.800 0.176 0.000 0.947 10 D HN 0.329 nan 8.370 nan 0.000 0.494 11 E N -0.117 120.106 120.200 0.038 0.000 2.389 11 E HA 0.219 4.569 4.350 -0.001 0.000 0.199 11 E C 1.331 177.937 176.600 0.009 0.000 0.978 11 E CA 0.374 56.812 56.400 0.063 0.000 0.912 11 E CB 0.971 30.712 29.700 0.069 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.766 110.540 108.800 -0.044 0.000 2.698 12 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.233 12 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.233 12 G C -0.836 174.003 174.900 -0.102 0.000 1.352 12 G CA -0.045 45.009 45.100 -0.077 0.000 0.879 12 G HN 0.194 nan 8.290 nan 0.000 0.567 13 L N -0.160 120.999 121.223 -0.107 0.000 2.482 13 L HA 0.863 5.202 4.340 -0.001 0.000 0.269 13 L C -0.179 176.636 176.870 -0.093 0.000 0.967 13 L CA -0.689 54.099 54.840 -0.086 0.000 0.851 13 L CB 1.708 43.723 42.059 -0.073 0.000 1.242 13 L HN 0.812 nan 8.230 nan 0.000 0.404 14 R N 5.153 125.619 120.500 -0.056 0.000 2.575 14 R HA 0.516 4.855 4.340 -0.001 0.000 0.293 14 R C 0.036 176.385 176.300 0.081 0.000 0.983 14 R CA -0.704 55.363 56.100 -0.055 0.000 0.887 14 R CB 1.967 32.098 30.300 -0.282 0.000 1.184 14 R HN 0.724 nan 8.270 nan 0.000 0.445 15 L N 1.308 122.566 121.223 0.057 0.000 2.592 15 L HA 0.213 4.552 4.340 -0.001 0.000 0.227 15 L C 0.065 176.991 176.870 0.093 0.000 1.127 15 L CA 0.593 55.476 54.840 0.072 0.000 0.884 15 L CB -0.059 42.023 42.059 0.039 0.000 1.065 15 L HN 0.306 nan 8.230 nan 0.000 0.457 16 K N 0.006 120.480 120.400 0.123 0.000 2.281 16 K HA 0.511 4.830 4.320 -0.001 0.000 0.242 16 K C -0.326 176.403 176.600 0.214 0.000 0.971 16 K CA -0.622 55.742 56.287 0.128 0.000 0.834 16 K CB 2.109 34.671 32.500 0.103 0.000 1.181 16 K HN -0.142 nan 8.250 nan 0.000 0.435 17 I N 3.485 124.151 120.570 0.161 0.000 2.815 17 I HA -0.047 4.122 4.170 -0.001 0.000 0.291 17 I C -0.208 176.080 176.117 0.284 0.000 1.209 17 I CA 0.490 61.891 61.300 0.169 0.000 1.431 17 I CB -0.163 37.882 38.000 0.075 0.000 1.351 17 I HN 0.573 nan 8.210 nan 0.000 0.585 18 Y N 3.862 124.266 120.300 0.173 0.000 2.689 18 Y HA 0.614 5.164 4.550 -0.001 0.000 0.333 18 Y C -1.155 174.830 175.900 0.142 0.000 1.190 18 Y CA -1.585 56.600 58.100 0.141 0.000 1.063 18 Y CB 0.884 39.393 38.460 0.083 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.466 19 K N 2.129 122.643 120.400 0.190 0.000 2.156 19 K HA 0.210 4.530 4.320 -0.001 0.000 0.271 19 K C -0.837 175.816 176.600 0.089 0.000 0.995 19 K CA -0.771 55.504 56.287 -0.020 0.000 0.890 19 K CB 1.246 33.684 32.500 -0.103 0.000 1.073 19 K HN 0.877 nan 8.250 nan 0.000 0.454 20 D N 0.545 120.921 120.400 -0.039 0.000 2.398 20 D HA -0.066 4.573 4.640 -0.001 0.000 0.264 20 D C 1.131 177.426 176.300 -0.008 0.000 1.263 20 D CA -0.144 53.890 54.000 0.056 0.000 1.037 20 D CB 0.117 40.940 40.800 0.038 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -2.816 111.746 114.554 0.014 0.000 2.929 21 T HA -0.138 4.211 4.350 -0.001 0.000 0.271 21 T C 1.036 175.667 174.700 -0.116 0.000 1.085 21 T CA 0.956 63.041 62.100 -0.026 0.000 1.125 21 T CB -0.248 68.628 68.868 0.013 0.000 0.874 21 T HN 0.436 nan 8.240 nan 0.000 0.494 22 E N 0.943 121.003 120.200 -0.234 0.000 2.479 22 E HA 0.251 4.600 4.350 -0.001 0.000 0.193 22 E C 1.549 177.738 176.600 -0.685 0.000 1.049 22 E CA 0.507 56.633 56.400 -0.456 0.000 0.870 22 E CB 0.107 29.452 29.700 -0.592 0.000 0.944 22 E HN 0.740 nan 8.360 nan 0.000 0.492 23 G N 1.394 109.902 108.800 -0.486 0.000 2.132 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.228 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.228 23 G C -0.364 174.273 174.900 -0.438 0.000 1.000 23 G CA -0.094 44.770 45.100 -0.394 0.000 0.693 23 G HN 0.121 nan 8.290 nan 0.000 0.515 24 Y N -0.510 119.673 120.300 -0.195 0.000 2.352 24 Y HA 0.628 5.178 4.550 -0.001 0.000 0.326 24 Y C 0.715 176.459 175.900 -0.259 0.000 1.166 24 Y CA -2.194 55.768 58.100 -0.231 0.000 1.182 24 Y CB 0.492 38.883 38.460 -0.115 0.000 1.216 24 Y HN 0.163 nan 8.280 nan 0.000 0.474 25 Y N 1.458 121.817 120.300 0.098 0.000 2.569 25 Y HA 0.260 4.809 4.550 -0.001 0.000 0.332 25 Y C 0.655 176.474 175.900 -0.135 0.000 1.120 25 Y CA 0.170 58.245 58.100 -0.042 0.000 1.416 25 Y CB 0.065 38.517 38.460 -0.013 0.000 1.210 25 Y HN 0.512 nan 8.280 nan 0.000 0.528 26 T N 4.524 118.970 114.554 -0.180 0.000 2.865 26 T HA 0.742 5.091 4.350 -0.001 0.000 0.294 26 T C -1.182 173.252 174.700 -0.443 0.000 1.119 26 T CA -0.743 61.130 62.100 -0.379 0.000 1.007 26 T CB 2.140 70.595 68.868 -0.689 0.000 1.225 26 T HN 0.508 nan 8.240 nan 0.000 0.515 27 I N -0.633 119.864 120.570 -0.122 0.000 3.066 27 I HA 0.554 4.723 4.170 -0.001 0.000 0.307 27 I C 0.526 176.834 176.117 0.317 0.000 1.366 27 I CA 0.288 61.691 61.300 0.172 0.000 0.972 27 I CB 1.597 39.685 38.000 0.147 0.000 1.307 27 I HN 0.917 nan 8.210 nan 0.000 0.470 28 G N 4.507 113.494 108.800 0.312 0.000 2.556 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.283 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.283 28 G C -0.045 174.966 174.900 0.184 0.000 1.177 28 G CA 0.354 45.573 45.100 0.198 0.000 0.978 28 G HN 0.737 nan 8.290 nan 0.000 0.554 29 I N 2.826 123.457 120.570 0.101 0.000 2.261 29 I HA 0.458 4.628 4.170 -0.001 0.000 0.285 29 I C 1.479 177.727 176.117 0.217 0.000 1.113 29 I CA 0.920 62.200 61.300 -0.034 0.000 1.377 29 I CB 0.013 37.648 38.000 -0.608 0.000 1.530 29 I HN 1.765 nan 8.210 nan 0.000 0.607 30 G N 2.419 111.422 108.800 0.337 0.000 2.160 30 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.251 30 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.251 30 G C 0.207 175.271 174.900 0.274 0.000 1.008 30 G CA -0.014 45.315 45.100 0.383 0.000 0.724 30 G HN 0.716 nan 8.290 nan 0.000 0.514 31 H N -0.205 118.965 119.070 0.167 0.000 3.004 31 H HA 0.514 5.069 4.556 -0.001 0.000 0.267 31 H C 0.750 176.075 175.328 -0.004 0.000 1.165 31 H CA -0.746 55.343 56.048 0.070 0.000 1.450 31 H CB 0.328 30.152 29.762 0.104 0.000 1.488 31 H HN 0.377 nan 8.280 nan 0.000 0.478 32 L N 5.604 126.581 121.223 -0.411 0.000 2.513 32 L HA 0.027 4.367 4.340 -0.001 0.000 0.272 32 L C -0.108 176.585 176.870 -0.295 0.000 1.187 32 L CA 0.526 55.199 54.840 -0.279 0.000 0.895 32 L CB 0.258 42.185 42.059 -0.221 0.000 1.147 32 L HN 0.861 nan 8.230 nan 0.000 0.483 33 L N 3.089 124.255 121.223 -0.095 0.000 2.200 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 33 L C 0.892 177.741 176.870 -0.034 0.000 1.072 33 L CA 0.756 55.584 54.840 -0.019 0.000 0.787 33 L CB -0.087 42.004 42.059 0.053 0.000 0.957 33 L HN 0.800 nan 8.230 nan 0.000 0.459 34 T N -1.971 112.573 114.554 -0.016 0.000 2.786 34 T HA 0.222 4.572 4.350 -0.001 0.000 0.316 34 T C -0.519 174.115 174.700 -0.109 0.000 1.503 34 T CA -0.640 61.431 62.100 -0.049 0.000 1.019 34 T CB 1.556 70.434 68.868 0.017 0.000 1.415 34 T HN -0.018 nan 8.240 nan 0.000 0.496 35 K N 0.849 121.100 120.400 -0.248 0.000 2.367 35 K HA 0.215 4.534 4.320 -0.001 0.000 0.194 35 K C 0.818 177.345 176.600 -0.121 0.000 1.027 35 K CA -0.108 55.886 56.287 -0.488 0.000 1.075 35 K CB 0.490 32.520 32.500 -0.783 0.000 0.845 35 K HN 0.448 nan 8.250 nan 0.000 0.529 36 S N 2.277 117.971 115.700 -0.010 0.000 2.549 36 S HA 0.089 4.558 4.470 -0.001 0.000 0.283 36 S C -1.840 172.868 174.600 0.180 0.000 1.320 36 S CA -1.279 56.960 58.200 0.066 0.000 1.058 36 S CB 0.705 63.935 63.200 0.050 0.000 0.882 36 S HN -0.050 nan 8.310 nan 0.000 0.498 37 P HA 0.085 nan 4.420 nan 0.000 0.242 37 P C -0.041 177.445 177.300 0.309 0.000 1.197 37 P CA 0.236 63.456 63.100 0.200 0.000 0.765 37 P CB 0.005 31.773 31.700 0.114 0.000 0.936 38 S N 0.296 116.134 115.700 0.229 0.000 2.452 38 S HA 0.205 4.675 4.470 -0.001 0.000 0.284 38 S C 0.987 175.563 174.600 -0.039 0.000 1.171 38 S CA -0.690 57.581 58.200 0.119 0.000 1.064 38 S CB 0.170 63.396 63.200 0.044 0.000 0.967 38 S HN -0.145 nan 8.310 nan 0.000 0.484 39 L N 5.973 127.096 121.223 -0.167 0.000 2.141 39 L HA 0.037 4.377 4.340 -0.001 0.000 0.209 39 L C 1.885 178.578 176.870 -0.296 0.000 1.094 39 L CA 1.751 56.289 54.840 -0.503 0.000 0.763 39 L CB -0.819 41.059 42.059 -0.301 0.000 0.908 39 L HN 0.690 nan 8.230 nan 0.000 0.437 40 N N 0.018 118.630 118.700 -0.146 0.000 2.142 40 N HA -0.110 4.630 4.740 -0.001 0.000 0.186 40 N C 1.836 177.291 175.510 -0.091 0.000 1.023 40 N CA 1.416 54.408 53.050 -0.097 0.000 0.852 40 N CB -0.265 38.191 38.487 -0.051 0.000 0.998 40 N HN 0.475 nan 8.380 nan 0.000 0.424 41 A N 1.349 124.122 122.820 -0.078 0.000 1.908 41 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 41 A C 2.409 179.947 177.584 -0.076 0.000 1.181 41 A CA 2.021 54.026 52.037 -0.052 0.000 0.627 41 A CB -0.781 18.209 19.000 -0.016 0.000 0.818 41 A HN 0.331 nan 8.150 nan 0.000 0.445 42 A N -0.481 122.245 122.820 -0.156 0.000 1.902 42 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 42 A C 2.111 179.621 177.584 -0.124 0.000 1.181 42 A CA 1.944 53.879 52.037 -0.170 0.000 0.623 42 A CB -0.418 18.320 19.000 -0.437 0.000 0.818 42 A HN 0.524 nan 8.150 nan 0.000 0.443 43 K N -0.459 119.855 120.400 -0.143 0.000 2.097 43 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 43 K C 2.470 179.042 176.600 -0.048 0.000 1.049 43 K CA 1.359 57.595 56.287 -0.085 0.000 0.933 43 K CB -0.187 32.264 32.500 -0.083 0.000 0.717 43 K HN 0.460 nan 8.250 nan 0.000 0.442 44 S N 0.687 116.358 115.700 -0.047 0.000 2.356 44 S HA -0.152 4.317 4.470 -0.001 0.000 0.223 44 S C 1.781 176.373 174.600 -0.014 0.000 1.032 44 S CA 1.185 59.369 58.200 -0.027 0.000 1.005 44 S CB -0.116 63.069 63.200 -0.025 0.000 0.867 44 S HN 0.201 nan 8.310 nan 0.000 0.449 45 E N 0.880 121.072 120.200 -0.012 0.000 2.077 45 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 45 E C 2.091 178.704 176.600 0.023 0.000 0.989 45 E CA 0.848 57.253 56.400 0.009 0.000 0.800 45 E CB -0.639 29.070 29.700 0.014 0.000 0.746 45 E HN 0.488 nan 8.360 nan 0.000 0.452 46 L N 1.958 123.189 121.223 0.013 0.000 2.012 46 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 46 L C 1.532 178.407 176.870 0.008 0.000 1.073 46 L CA 1.975 56.828 54.840 0.021 0.000 0.748 46 L CB -0.555 41.510 42.059 0.011 0.000 0.891 46 L HN -0.090 nan 8.230 nan 0.000 0.431 47 D N -0.339 120.060 120.400 -0.001 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 47 D C 2.134 178.434 176.300 -0.001 0.000 0.984 47 D CA 1.489 55.488 54.000 -0.003 0.000 0.834 47 D CB -0.089 40.707 40.800 -0.006 0.000 0.955 47 D HN 0.453 nan 8.370 nan 0.000 0.465 48 K N 0.713 121.114 120.400 0.002 0.000 2.097 48 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 48 K C 1.937 178.541 176.600 0.007 0.000 1.050 48 K CA 1.253 57.543 56.287 0.005 0.000 0.938 48 K CB 0.001 32.505 32.500 0.007 0.000 0.718 48 K HN 0.017 nan 8.250 nan 0.000 0.442 49 A N 1.013 123.840 122.820 0.011 0.000 1.930 49 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 49 A C 1.957 179.529 177.584 -0.020 0.000 1.175 49 A CA 1.096 53.134 52.037 0.001 0.000 0.627 49 A CB -0.280 18.721 19.000 0.000 0.000 0.815 49 A HN 0.308 nan 8.150 nan 0.000 0.443 50 I N -1.574 118.986 120.570 -0.016 0.000 2.703 50 I HA 0.108 4.278 4.170 -0.001 0.000 0.259 50 I C 1.815 177.928 176.117 -0.008 0.000 1.151 50 I CA 1.420 62.710 61.300 -0.016 0.000 1.470 50 I CB -1.407 36.586 38.000 -0.012 0.000 1.112 50 I HN 0.521 nan 8.210 nan 0.000 0.437 51 G N 2.704 111.502 108.800 -0.005 0.000 2.132 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G C 0.356 175.254 174.900 -0.002 0.000 1.000 51 G CA 0.405 45.504 45.100 -0.003 0.000 0.693 51 G HN 0.603 nan 8.290 nan 0.000 0.515 52 R N -1.976 118.523 120.500 -0.002 0.000 2.733 52 R HA 0.518 4.857 4.340 -0.001 0.000 0.272 52 R C -1.145 175.153 176.300 -0.002 0.000 1.029 52 R CA -0.968 55.131 56.100 -0.002 0.000 0.888 52 R CB 0.204 30.503 30.300 -0.001 0.000 1.251 52 R HN 0.001 nan 8.270 nan 0.000 0.464 53 N N 0.737 119.435 118.700 -0.002 0.000 2.402 53 N HA 0.038 4.777 4.740 -0.001 0.000 0.259 53 N C 0.667 176.176 175.510 -0.002 0.000 1.167 53 N CA 0.334 53.382 53.050 -0.003 0.000 0.949 53 N CB 1.338 39.823 38.487 -0.003 0.000 1.212 53 N HN 0.678 nan 8.380 nan 0.000 0.493 54 T N 0.069 114.622 114.554 -0.002 0.000 3.035 54 T HA 0.008 4.357 4.350 -0.001 0.000 0.259 54 T C 1.017 175.717 174.700 0.001 0.000 1.078 54 T CA 0.323 62.424 62.100 0.001 0.000 1.132 54 T CB -0.095 68.775 68.868 0.004 0.000 0.900 54 T HN 0.525 nan 8.240 nan 0.000 0.480 55 N N 0.673 119.370 118.700 -0.004 0.000 2.850 55 N HA -0.155 4.584 4.740 -0.001 0.000 0.249 55 N C 0.936 176.445 175.510 -0.002 0.000 1.060 55 N CA 1.573 54.620 53.050 -0.004 0.000 0.825 55 N CB -1.581 36.906 38.487 -0.000 0.000 1.132 55 N HN 1.248 nan 8.380 nan 0.000 0.564 56 G N -2.683 106.116 108.800 -0.001 0.000 2.159 56 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.256 56 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.256 56 G C -0.174 174.743 174.900 0.029 0.000 0.977 56 G CA 0.383 45.486 45.100 0.006 0.000 0.652 56 G HN 1.015 nan 8.290 nan 0.000 0.531 57 V N 1.639 121.569 119.914 0.026 0.000 2.638 57 V HA 0.776 4.895 4.120 -0.001 0.000 0.306 57 V C 0.459 176.570 176.094 0.028 0.000 1.052 57 V CA -0.458 61.861 62.300 0.033 0.000 0.885 57 V CB 1.810 33.649 31.823 0.026 0.000 0.999 57 V HN 0.720 nan 8.190 nan 0.000 0.424 58 I N 1.121 121.712 120.570 0.034 0.000 3.170 58 I HA 0.926 5.096 4.170 -0.001 0.000 0.312 58 I C 0.326 176.458 176.117 0.026 0.000 1.085 58 I CA -0.599 60.717 61.300 0.027 0.000 0.999 58 I CB 2.487 40.504 38.000 0.029 0.000 1.233 58 I HN 0.651 nan 8.210 nan 0.000 0.467 59 T N -1.247 113.320 114.554 0.020 0.000 2.884 59 T HA 0.339 4.688 4.350 -0.001 0.000 0.277 59 T C 0.754 175.467 174.700 0.022 0.000 0.976 59 T CA -0.470 61.640 62.100 0.018 0.000 0.956 59 T CB 1.746 70.622 68.868 0.013 0.000 1.113 59 T HN 0.878 nan 8.240 nan 0.000 0.554 60 K N 0.045 120.456 120.400 0.018 0.000 2.026 60 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 60 K C 1.584 178.200 176.600 0.027 0.000 1.048 60 K CA 1.863 58.162 56.287 0.020 0.000 0.929 60 K CB -0.394 32.113 32.500 0.012 0.000 0.713 60 K HN 0.595 nan 8.250 nan 0.000 0.439 61 D N 0.822 121.234 120.400 0.021 0.000 2.123 61 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 61 D C 1.753 178.071 176.300 0.030 0.000 0.992 61 D CA 1.323 55.337 54.000 0.022 0.000 0.833 61 D CB -0.174 40.633 40.800 0.012 0.000 0.954 61 D HN 0.391 nan 8.370 nan 0.000 0.455 62 E N 0.571 120.786 120.200 0.024 0.000 2.058 62 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 62 E C 2.134 178.754 176.600 0.033 0.000 0.997 62 E CA 1.143 57.555 56.400 0.020 0.000 0.801 62 E CB -0.094 29.613 29.700 0.012 0.000 0.746 62 E HN 0.220 nan 8.360 nan 0.000 0.450 63 A N 1.236 124.083 122.820 0.046 0.000 1.908 63 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 63 A C 1.931 179.592 177.584 0.128 0.000 1.181 63 A CA 1.668 53.747 52.037 0.070 0.000 0.627 63 A CB -0.449 18.586 19.000 0.059 0.000 0.818 63 A HN 0.176 nan 8.150 nan 0.000 0.445 64 E N -0.784 119.492 120.200 0.127 0.000 2.150 64 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 64 E C 2.048 178.764 176.600 0.194 0.000 0.985 64 E CA 1.355 57.877 56.400 0.202 0.000 0.814 64 E CB -0.059 29.718 29.700 0.128 0.000 0.752 64 E HN 0.648 nan 8.360 nan 0.000 0.466 65 K N 0.913 121.378 120.400 0.108 0.000 2.057 65 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 65 K C 1.951 178.610 176.600 0.098 0.000 1.050 65 K CA 0.847 57.180 56.287 0.077 0.000 0.935 65 K CB -0.043 32.478 32.500 0.034 0.000 0.715 65 K HN 0.046 nan 8.250 nan 0.000 0.439 66 L N 0.107 121.377 121.223 0.078 0.000 2.079 66 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 66 L C 2.339 179.365 176.870 0.260 0.000 1.081 66 L CA 1.044 55.907 54.840 0.039 0.000 0.752 66 L CB -0.501 41.476 42.059 -0.136 0.000 0.896 66 L HN 0.244 nan 8.230 nan 0.000 0.433 67 F N 1.385 121.430 119.950 0.157 0.000 2.113 67 F HA -0.181 4.346 4.527 -0.001 0.000 0.297 67 F C 2.460 178.458 175.800 0.330 0.000 1.103 67 F CA 1.388 59.557 58.000 0.282 0.000 1.248 67 F CB -0.558 38.595 39.000 0.254 0.000 0.999 67 F HN 0.095 nan 8.300 nan 0.000 0.475 68 N N 0.600 119.438 118.700 0.231 0.000 2.104 68 N HA -0.219 4.520 4.740 -0.001 0.000 0.190 68 N C 1.866 177.459 175.510 0.139 0.000 1.024 68 N CA 1.747 54.892 53.050 0.159 0.000 0.853 68 N CB -0.574 37.953 38.487 0.067 0.000 1.008 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 Q N 0.276 120.157 119.800 0.134 0.000 2.084 69 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 69 Q C 1.115 177.195 176.000 0.132 0.000 0.978 69 Q CA 1.094 56.963 55.803 0.109 0.000 0.844 69 Q CB 0.007 28.799 28.738 0.090 0.000 0.898 69 Q HN 0.338 nan 8.270 nan 0.000 0.426 70 D N -0.243 120.286 120.400 0.215 0.000 2.144 70 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 70 D C 1.938 178.377 176.300 0.231 0.000 0.978 70 D CA 0.742 54.883 54.000 0.236 0.000 0.833 70 D CB 0.009 41.039 40.800 0.383 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.110 121.118 119.914 0.158 0.000 2.358 71 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 71 V C 2.144 178.230 176.094 -0.014 0.000 1.047 71 V CA 1.642 63.923 62.300 -0.033 0.000 1.035 71 V CB -0.365 31.140 31.823 -0.530 0.000 0.658 71 V HN 0.074 nan 8.190 nan 0.000 0.452 72 D N 0.378 120.794 120.400 0.027 0.000 2.123 72 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 72 D C 2.151 178.457 176.300 0.011 0.000 0.992 72 D CA 1.665 55.680 54.000 0.025 0.000 0.833 72 D CB -0.140 40.689 40.800 0.048 0.000 0.954 72 D HN 0.365 nan 8.370 nan 0.000 0.455 73 A N 0.521 123.356 122.820 0.026 0.000 1.902 73 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 73 A C 2.376 179.954 177.584 -0.009 0.000 1.181 73 A CA 2.321 54.362 52.037 0.007 0.000 0.623 73 A CB -0.978 18.030 19.000 0.014 0.000 0.818 73 A HN 0.303 nan 8.150 nan 0.000 0.443 74 A N -0.428 122.400 122.820 0.014 0.000 1.865 74 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 74 A C 2.240 179.800 177.584 -0.041 0.000 1.191 74 A CA 1.998 54.044 52.037 0.014 0.000 0.623 74 A CB -1.107 17.963 19.000 0.116 0.000 0.826 74 A HN 0.446 nan 8.150 nan 0.000 0.444 75 V N 0.134 120.011 119.914 -0.061 0.000 2.343 75 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 75 V C 2.634 178.629 176.094 -0.166 0.000 1.051 75 V CA 2.227 64.440 62.300 -0.145 0.000 1.036 75 V CB -0.864 30.892 31.823 -0.111 0.000 0.654 75 V HN 0.502 nan 8.190 nan 0.000 0.451 76 R N 0.105 120.549 120.500 -0.094 0.000 2.115 76 R HA -0.074 4.265 4.340 -0.001 0.000 0.230 76 R C 2.448 178.699 176.300 -0.082 0.000 1.111 76 R CA 1.278 57.328 56.100 -0.083 0.000 0.976 76 R CB -0.709 29.563 30.300 -0.047 0.000 0.870 76 R HN 0.604 nan 8.270 nan 0.000 0.445 77 G N 1.275 110.032 108.800 -0.072 0.000 2.402 77 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 77 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 77 G C 1.468 176.322 174.900 -0.077 0.000 1.162 77 G CA 0.340 45.403 45.100 -0.061 0.000 0.777 77 G HN 0.144 nan 8.290 nan 0.000 0.539 78 I N 0.414 120.913 120.570 -0.119 0.000 2.179 78 I HA -0.149 4.020 4.170 -0.001 0.000 0.242 78 I C 2.651 178.672 176.117 -0.159 0.000 1.088 78 I CA 0.880 62.090 61.300 -0.150 0.000 1.357 78 I CB -0.135 37.699 38.000 -0.276 0.000 1.051 78 I HN 0.124 nan 8.210 nan 0.000 0.409 79 L N -0.061 121.038 121.223 -0.206 0.000 2.201 79 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 79 L C 2.446 179.273 176.870 -0.073 0.000 1.105 79 L CA 1.099 55.849 54.840 -0.149 0.000 0.775 79 L CB -0.525 41.444 42.059 -0.150 0.000 0.913 79 L HN 0.198 nan 8.230 nan 0.000 0.440 80 R N -0.562 119.900 120.500 -0.063 0.000 2.246 80 R HA 0.034 4.373 4.340 -0.001 0.000 0.199 80 R C 0.756 177.040 176.300 -0.026 0.000 0.984 80 R CA -0.060 56.018 56.100 -0.037 0.000 1.015 80 R CB -0.158 30.122 30.300 -0.033 0.000 0.930 80 R HN 0.233 nan 8.270 nan 0.000 0.475 81 N N 1.045 119.727 118.700 -0.030 0.000 2.422 81 N HA 0.078 4.817 4.740 -0.001 0.000 0.264 81 N C 0.515 176.023 175.510 -0.004 0.000 1.063 81 N CA 0.082 53.123 53.050 -0.015 0.000 0.959 81 N CB 1.648 40.126 38.487 -0.015 0.000 1.087 81 N HN 0.038 nan 8.380 nan 0.000 0.483 82 A N 4.881 127.702 122.820 0.001 0.000 1.978 82 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 82 A C 2.007 179.599 177.584 0.014 0.000 1.170 82 A CA 1.284 53.325 52.037 0.007 0.000 0.636 82 A CB -0.115 18.888 19.000 0.005 0.000 0.810 82 A HN 0.753 nan 8.150 nan 0.000 0.448 83 K N -0.905 119.504 120.400 0.015 0.000 2.243 83 K HA 0.164 4.484 4.320 -0.001 0.000 0.201 83 K C 1.684 178.303 176.600 0.031 0.000 1.051 83 K CA 0.635 56.935 56.287 0.021 0.000 0.970 83 K CB -0.106 32.407 32.500 0.021 0.000 0.755 83 K HN 0.519 nan 8.250 nan 0.000 0.465 84 L N 0.227 121.468 121.223 0.030 0.000 2.168 84 L HA -0.029 4.310 4.340 -0.001 0.000 0.203 84 L C 2.431 179.347 176.870 0.077 0.000 1.078 84 L CA 0.620 55.489 54.840 0.048 0.000 0.780 84 L CB -0.328 41.747 42.059 0.027 0.000 0.939 84 L HN 0.040 nan 8.230 nan 0.000 0.451 85 K N 0.716 121.145 120.400 0.049 0.000 2.034 85 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 85 K C -0.578 176.097 176.600 0.125 0.000 1.051 85 K CA 2.024 58.355 56.287 0.073 0.000 0.931 85 K CB -0.797 31.724 32.500 0.035 0.000 0.715 85 K HN 0.173 nan 8.250 nan 0.000 0.446 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.368 178.721 177.300 0.088 0.000 1.149 86 P CA 0.953 64.098 63.100 0.076 0.000 0.817 86 P CB 0.022 31.749 31.700 0.045 0.000 0.785 87 V N -0.992 118.982 119.914 0.099 0.000 2.270 87 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 87 V C 2.458 178.631 176.094 0.132 0.000 1.043 87 V CA 1.720 64.080 62.300 0.099 0.000 1.014 87 V CB -1.581 30.295 31.823 0.088 0.000 0.645 87 V HN -0.010 nan 8.190 nan 0.000 0.447 88 Y N 1.559 121.889 120.300 0.051 0.000 2.114 88 Y HA -0.295 4.253 4.550 -0.003 0.000 0.282 88 Y C 2.393 178.323 175.900 0.050 0.000 1.165 88 Y CA 2.224 60.357 58.100 0.055 0.000 1.148 88 Y CB -0.321 38.162 38.460 0.039 0.000 0.972 88 Y HN 0.306 nan 8.280 nan 0.000 0.504 89 D N -0.835 119.675 120.400 0.185 0.000 2.178 89 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 89 D C 2.377 178.689 176.300 0.020 0.000 0.980 89 D CA 1.580 55.636 54.000 0.094 0.000 0.842 89 D CB -0.441 40.428 40.800 0.115 0.000 0.948 89 D HN 0.497 nan 8.370 nan 0.000 0.472 90 S N -0.602 115.117 115.700 0.032 0.000 2.489 90 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 90 S C 1.038 175.663 174.600 0.041 0.000 0.995 90 S CA -0.061 58.160 58.200 0.035 0.000 0.934 90 S CB -0.150 63.077 63.200 0.046 0.000 0.771 90 S HN 0.094 nan 8.310 nan 0.000 0.522 91 L N 2.859 124.080 121.223 -0.003 0.000 2.421 91 L HA 0.371 4.710 4.340 -0.001 0.000 0.263 91 L C 0.615 177.439 176.870 -0.076 0.000 1.122 91 L CA -0.922 53.921 54.840 0.004 0.000 0.804 91 L CB 0.491 42.527 42.059 -0.039 0.000 1.150 91 L HN 0.376 nan 8.230 nan 0.000 0.457 92 D N 0.940 121.297 120.400 -0.071 0.000 2.398 92 D HA 0.104 4.743 4.640 -0.001 0.000 0.247 92 D C 0.748 176.948 176.300 -0.167 0.000 1.227 92 D CA -0.143 53.793 54.000 -0.107 0.000 0.980 92 D CB 1.344 42.078 40.800 -0.110 0.000 1.106 92 D HN 0.558 nan 8.370 nan 0.000 0.493 93 A N 0.553 123.289 122.820 -0.139 0.000 1.908 93 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 93 A C 2.400 179.871 177.584 -0.188 0.000 1.181 93 A CA 1.701 53.663 52.037 -0.126 0.000 0.627 93 A CB -0.962 18.012 19.000 -0.042 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.445 94 V N -0.023 119.706 119.914 -0.308 0.000 2.295 94 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 94 V C 2.608 178.364 176.094 -0.563 0.000 1.049 94 V CA 2.245 64.177 62.300 -0.613 0.000 1.024 94 V CB -0.837 30.498 31.823 -0.813 0.000 0.648 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.334 119.918 120.500 -0.414 0.000 2.115 95 R HA -0.076 4.263 4.340 -0.001 0.000 0.230 95 R C 2.511 178.685 176.300 -0.209 0.000 1.111 95 R CA 1.043 56.953 56.100 -0.316 0.000 0.976 95 R CB -0.323 29.877 30.300 -0.167 0.000 0.870 95 R HN 0.477 nan 8.270 nan 0.000 0.445 96 R N 0.418 120.785 120.500 -0.223 0.000 2.105 96 R HA -0.106 4.233 4.340 -0.001 0.000 0.239 96 R C 2.310 178.572 176.300 -0.063 0.000 1.135 96 R CA 1.462 57.428 56.100 -0.223 0.000 0.967 96 R CB -0.334 29.706 30.300 -0.434 0.000 0.861 96 R HN 0.205 nan 8.270 nan 0.000 0.442 97 A N 1.086 123.832 122.820 -0.125 0.000 1.933 97 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 97 A C 2.352 179.845 177.584 -0.150 0.000 1.175 97 A CA 1.587 53.584 52.037 -0.068 0.000 0.628 97 A CB -0.572 18.455 19.000 0.046 0.000 0.814 97 A HN 0.398 nan 8.150 nan 0.000 0.444 98 A N -0.594 122.011 122.820 -0.357 0.000 1.933 98 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 98 A C 2.116 179.508 177.584 -0.320 0.000 1.175 98 A CA 1.722 53.419 52.037 -0.566 0.000 0.628 98 A CB -0.546 17.572 19.000 -1.470 0.000 0.814 98 A HN 0.620 nan 8.150 nan 0.000 0.444 99 L N -0.146 121.045 121.223 -0.054 0.000 2.093 99 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 99 L C 2.187 179.134 176.870 0.128 0.000 1.085 99 L CA 1.526 56.505 54.840 0.232 0.000 0.755 99 L CB -0.338 41.930 42.059 0.348 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.438 120.196 120.570 0.107 0.000 2.226 100 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 100 I C 2.340 178.498 176.117 0.068 0.000 1.100 100 I CA 1.231 62.579 61.300 0.080 0.000 1.374 100 I CB -0.636 37.396 38.000 0.052 0.000 1.057 100 I HN 0.420 nan 8.210 nan 0.000 0.413 101 N N 1.505 120.218 118.700 0.022 0.000 2.069 101 N HA -0.207 4.533 4.740 -0.001 0.000 0.191 101 N C 1.945 177.524 175.510 0.116 0.000 1.031 101 N CA 1.837 54.917 53.050 0.050 0.000 0.852 101 N CB -0.105 38.398 38.487 0.026 0.000 1.018 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 M N 0.129 119.751 119.600 0.037 0.000 2.117 102 M HA -0.081 4.398 4.480 -0.001 0.000 0.262 102 M C 2.268 178.542 176.300 -0.042 0.000 1.065 102 M CA 1.528 56.776 55.300 -0.087 0.000 1.114 102 M CB -0.245 32.188 32.600 -0.278 0.000 1.361 102 M HN 0.187 nan 8.290 nan 0.000 0.408 103 A N -0.246 122.583 122.820 0.015 0.000 1.972 103 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 103 A C 1.963 179.597 177.584 0.083 0.000 1.169 103 A CA 1.202 53.253 52.037 0.023 0.000 0.635 103 A CB -0.911 18.102 19.000 0.023 0.000 0.810 103 A HN 0.524 nan 8.150 nan 0.000 0.446 104 F N 0.410 120.356 119.950 -0.007 0.000 2.146 104 F HA -0.156 4.370 4.527 -0.002 0.000 0.298 104 F C 2.445 178.273 175.800 0.046 0.000 1.096 104 F CA 2.153 60.169 58.000 0.028 0.000 1.275 104 F CB -0.189 38.842 39.000 0.053 0.000 1.008 104 F HN 0.387 nan 8.300 nan 0.000 0.480 105 Q N 0.255 120.234 119.800 0.298 0.000 2.049 105 Q HA -0.173 4.166 4.340 -0.001 0.000 0.198 105 Q C 1.936 177.988 176.000 0.087 0.000 0.971 105 Q CA 2.026 57.964 55.803 0.224 0.000 0.833 105 Q CB -0.100 28.807 28.738 0.281 0.000 0.896 105 Q HN 0.630 nan 8.270 nan 0.000 0.434 106 M N -2.401 117.215 119.600 0.028 0.000 2.313 106 M HA 0.422 4.902 4.480 -0.001 0.000 0.273 106 M C 0.419 176.713 176.300 -0.011 0.000 1.049 106 M CA 0.409 55.715 55.300 0.009 0.000 1.004 106 M CB 1.339 33.925 32.600 -0.023 0.000 1.461 106 M HN 0.096 nan 8.290 nan 0.000 0.514 107 G N 2.381 111.161 108.800 -0.033 0.000 2.716 107 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G C 0.065 174.950 174.900 -0.025 0.000 1.337 107 G CA 0.098 45.174 45.100 -0.040 0.000 0.829 107 G HN 0.662 nan 8.290 nan 0.000 0.599 108 E N -0.070 120.114 120.200 -0.026 0.000 2.118 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 108 E C 2.223 178.822 176.600 -0.001 0.000 0.992 108 E CA 2.197 58.587 56.400 -0.017 0.000 0.804 108 E CB -0.291 29.394 29.700 -0.024 0.000 0.741 108 E HN 0.617 nan 8.360 nan 0.000 0.458 109 T N 0.121 114.675 114.554 0.000 0.000 2.777 109 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 109 T C 1.749 176.473 174.700 0.040 0.000 1.040 109 T CA 1.249 63.357 62.100 0.014 0.000 1.141 109 T CB -0.615 68.256 68.868 0.005 0.000 0.868 109 T HN 0.443 nan 8.240 nan 0.000 0.444 110 G N 1.369 110.195 108.800 0.044 0.000 2.459 110 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 110 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 110 G C 1.711 176.708 174.900 0.161 0.000 1.183 110 G CA 1.050 46.207 45.100 0.096 0.000 0.776 110 G HN 0.433 nan 8.290 nan 0.000 0.552 111 V N 1.758 121.702 119.914 0.049 0.000 2.332 111 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 111 V C 3.316 179.480 176.094 0.117 0.000 1.055 111 V CA 2.010 64.310 62.300 0.000 0.000 1.038 111 V CB -1.029 30.740 31.823 -0.089 0.000 0.651 111 V HN 0.476 nan 8.190 nan 0.000 0.450 112 A N 0.604 123.474 122.820 0.083 0.000 2.125 112 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 112 A C 2.249 179.894 177.584 0.102 0.000 1.156 112 A CA 1.531 53.613 52.037 0.076 0.000 0.671 112 A CB -0.919 18.105 19.000 0.040 0.000 0.794 112 A HN 0.576 nan 8.150 nan 0.000 0.459 113 G N -1.971 106.912 108.800 0.138 0.000 2.679 113 G HA2 0.082 4.041 3.960 -0.001 0.000 0.212 113 G HA3 0.082 4.041 3.960 -0.001 0.000 0.212 113 G C 0.383 175.288 174.900 0.007 0.000 1.137 113 G CA 0.056 45.192 45.100 0.061 0.000 0.787 113 G HN 0.393 nan 8.290 nan 0.000 0.534 114 F N 2.148 122.079 119.950 -0.032 0.000 2.871 114 F HA 0.224 4.749 4.527 -0.002 0.000 0.317 114 F C 1.991 177.771 175.800 -0.033 0.000 1.193 114 F CA -0.371 57.610 58.000 -0.031 0.000 1.311 114 F CB -0.286 38.679 39.000 -0.058 0.000 1.380 114 F HN -0.056 nan 8.300 nan 0.000 0.557 115 T N -1.067 113.529 114.554 0.070 0.000 2.624 115 T HA -0.264 4.086 4.350 -0.001 0.000 0.268 115 T C 2.015 176.733 174.700 0.031 0.000 1.041 115 T CA 1.780 63.905 62.100 0.041 0.000 1.159 115 T CB -0.099 68.774 68.868 0.009 0.000 0.863 115 T HN 0.339 nan 8.240 nan 0.000 0.434 116 N N 1.049 119.760 118.700 0.019 0.000 2.166 116 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 116 N C 2.208 177.730 175.510 0.019 0.000 1.019 116 N CA 1.068 54.123 53.050 0.009 0.000 0.856 116 N CB -0.481 38.003 38.487 -0.004 0.000 0.993 116 N HN 0.314 nan 8.380 nan 0.000 0.426 117 S N 1.411 117.149 115.700 0.063 0.000 2.368 117 S HA 0.046 4.515 4.470 -0.001 0.000 0.224 117 S C 2.180 176.766 174.600 -0.023 0.000 1.029 117 S CA 0.513 58.739 58.200 0.043 0.000 0.988 117 S CB -0.221 63.059 63.200 0.134 0.000 0.838 117 S HN 0.235 nan 8.310 nan 0.000 0.462 118 L N 1.288 122.513 121.223 0.004 0.000 2.042 118 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 118 L C 2.782 179.635 176.870 -0.028 0.000 1.076 118 L CA 1.513 56.341 54.840 -0.020 0.000 0.749 118 L CB -0.519 41.550 42.059 0.018 0.000 0.893 118 L HN 0.296 nan 8.230 nan 0.000 0.432 119 R N 0.432 120.920 120.500 -0.021 0.000 2.096 119 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 119 R C 2.235 178.495 176.300 -0.066 0.000 1.127 119 R CA 1.522 57.602 56.100 -0.035 0.000 0.968 119 R CB -0.176 30.109 30.300 -0.026 0.000 0.861 119 R HN 0.302 nan 8.270 nan 0.000 0.440 120 M N 0.495 120.053 119.600 -0.070 0.000 2.229 120 M HA -0.110 4.369 4.480 -0.001 0.000 0.264 120 M C 2.186 178.391 176.300 -0.159 0.000 1.063 120 M CA 1.356 56.591 55.300 -0.108 0.000 1.114 120 M CB -0.057 32.495 32.600 -0.079 0.000 1.387 120 M HN 0.173 nan 8.290 nan 0.000 0.420 121 L N -0.443 120.715 121.223 -0.107 0.000 2.056 121 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 121 L C 2.624 179.440 176.870 -0.089 0.000 1.078 121 L CA 1.350 56.158 54.840 -0.053 0.000 0.749 121 L CB -0.620 41.410 42.059 -0.048 0.000 0.901 121 L HN 0.383 nan 8.230 nan 0.000 0.433 122 Q N 0.017 119.776 119.800 -0.067 0.000 2.135 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 122 Q C 1.987 177.911 176.000 -0.127 0.000 0.981 122 Q CA 1.538 57.308 55.803 -0.055 0.000 0.856 122 Q CB 0.091 28.811 28.738 -0.030 0.000 0.902 122 Q HN 0.540 nan 8.270 nan 0.000 0.425 123 Q N -0.212 119.478 119.800 -0.184 0.000 2.444 123 Q HA 0.003 4.342 4.340 -0.001 0.000 0.206 123 Q C -0.391 175.379 176.000 -0.383 0.000 0.948 123 Q CA 0.281 55.953 55.803 -0.218 0.000 0.946 123 Q CB 0.394 29.025 28.738 -0.178 0.000 1.027 123 Q HN 0.213 nan 8.270 nan 0.000 0.513 124 K N 0.318 120.325 120.400 -0.655 0.000 3.117 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.269 124 K C -0.683 175.104 176.600 -1.356 0.000 1.098 124 K CA 0.470 55.900 56.287 -1.427 0.000 0.785 124 K CB -1.281 30.688 32.500 -0.885 0.000 1.242 124 K HN 0.231 nan 8.250 nan 0.000 0.491 125 R N 0.385 120.403 120.500 -0.805 0.000 3.570 125 R HA 0.099 4.439 4.340 -0.001 0.000 0.233 125 R C 0.719 176.867 176.300 -0.253 0.000 1.492 125 R CA -0.338 55.495 56.100 -0.445 0.000 1.504 125 R CB -0.201 29.954 30.300 -0.242 0.000 1.314 125 R HN 0.289 nan 8.270 nan 0.000 0.687 126 W N 0.677 121.974 121.300 -0.006 0.000 2.333 126 W HA -0.192 4.468 4.660 -0.000 0.000 0.316 126 W C 1.256 177.784 176.519 0.014 0.000 1.215 126 W CA 0.429 57.779 57.345 0.008 0.000 1.278 126 W CB -0.136 29.340 29.460 0.026 0.000 1.154 126 W HN 0.341 nan 8.180 nan 0.000 0.486 127 D N 0.461 120.990 120.400 0.214 0.000 2.117 127 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 127 D C 1.773 178.120 176.300 0.079 0.000 0.987 127 D CA 1.687 55.763 54.000 0.127 0.000 0.829 127 D CB -0.593 40.260 40.800 0.088 0.000 0.961 127 D HN 0.316 nan 8.370 nan 0.000 0.460 128 E N 0.632 120.857 120.200 0.041 0.000 2.072 128 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 128 E C 2.110 178.726 176.600 0.027 0.000 0.985 128 E CA 1.066 57.475 56.400 0.015 0.000 0.801 128 E CB -0.101 29.588 29.700 -0.019 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.452 129 A N 1.470 124.313 122.820 0.038 0.000 1.908 129 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 129 A C 2.405 180.034 177.584 0.075 0.000 1.181 129 A CA 1.748 53.808 52.037 0.038 0.000 0.627 129 A CB -0.785 18.234 19.000 0.031 0.000 0.818 129 A HN 0.299 nan 8.150 nan 0.000 0.445 130 A N -0.690 122.196 122.820 0.112 0.000 1.902 130 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 130 A C 2.251 179.877 177.584 0.069 0.000 1.181 130 A CA 1.830 53.943 52.037 0.127 0.000 0.623 130 A CB -0.907 18.175 19.000 0.136 0.000 0.818 130 A HN 0.383 nan 8.150 nan 0.000 0.443 131 V N 0.981 120.919 119.914 0.040 0.000 2.307 131 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 131 V C 2.511 178.605 176.094 0.000 0.000 1.045 131 V CA 2.118 64.417 62.300 -0.003 0.000 1.024 131 V CB -0.862 30.961 31.823 -0.001 0.000 0.651 131 V HN 0.746 nan 8.190 nan 0.000 0.449 132 N N 0.182 118.902 118.700 0.034 0.000 2.120 132 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 132 N C 1.913 177.501 175.510 0.129 0.000 1.024 132 N CA 1.438 54.521 53.050 0.054 0.000 0.852 132 N CB -0.090 38.428 38.487 0.051 0.000 1.003 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.842 122.179 121.223 0.190 0.000 2.127 133 L HA -0.139 4.200 4.340 -0.001 0.000 0.211 133 L C 2.491 179.584 176.870 0.371 0.000 1.089 133 L CA 1.213 56.286 54.840 0.389 0.000 0.757 133 L CB -0.373 41.931 42.059 0.410 0.000 0.899 133 L HN 0.191 nan 8.230 nan 0.000 0.434 134 A N -0.492 122.362 122.820 0.057 0.000 2.119 134 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 134 A C 1.262 178.714 177.584 -0.219 0.000 1.153 134 A CA 0.708 52.541 52.037 -0.340 0.000 0.692 134 A CB -0.232 18.314 19.000 -0.757 0.000 0.799 134 A HN 0.272 nan 8.150 nan 0.000 0.458 135 K N 1.780 122.164 120.400 -0.027 0.000 2.307 135 K HA 0.259 4.578 4.320 -0.001 0.000 0.240 135 K C -0.560 176.092 176.600 0.086 0.000 1.214 135 K CA 0.251 56.544 56.287 0.009 0.000 1.149 135 K CB -0.141 32.356 32.500 -0.005 0.000 1.668 135 K HN 0.480 nan 8.250 nan 0.000 0.314 136 S N -0.827 114.982 115.700 0.181 0.000 2.547 136 S HA 0.267 4.736 4.470 -0.001 0.000 0.270 136 S C 0.543 175.312 174.600 0.280 0.000 1.150 136 S CA -1.148 57.193 58.200 0.235 0.000 0.850 136 S CB 2.013 65.510 63.200 0.494 0.000 1.118 136 S HN 0.520 nan 8.310 nan 0.000 0.461 137 R N 0.040 120.679 120.500 0.232 0.000 2.081 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.865 178.347 176.300 0.303 0.000 1.131 137 R CA 2.054 58.285 56.100 0.218 0.000 0.960 137 R CB -0.542 29.863 30.300 0.174 0.000 0.856 137 R HN 0.790 nan 8.270 nan 0.000 0.436 138 W N 0.848 122.284 121.300 0.227 0.000 2.290 138 W HA -0.344 4.316 4.660 0.000 0.000 0.328 138 W C 1.932 178.583 176.519 0.220 0.000 1.272 138 W CA 2.135 59.627 57.345 0.245 0.000 1.262 138 W CB -1.145 28.538 29.460 0.372 0.000 1.151 138 W HN 0.245 nan 8.180 nan 0.000 0.473 139 Y N 1.469 121.767 120.300 -0.003 0.000 2.181 139 Y HA -0.233 4.316 4.550 -0.001 0.000 0.288 139 Y C 2.171 177.983 175.900 -0.147 0.000 1.146 139 Y CA 2.729 60.657 58.100 -0.287 0.000 1.164 139 Y CB -0.973 37.427 38.460 -0.099 0.000 0.982 139 Y HN 0.062 nan 8.280 nan 0.000 0.515 140 N N -0.643 118.110 118.700 0.088 0.000 2.244 140 N HA -0.160 4.579 4.740 -0.001 0.000 0.183 140 N C 1.651 177.113 175.510 -0.079 0.000 1.016 140 N CA 1.248 54.299 53.050 0.001 0.000 0.866 140 N CB -0.028 38.525 38.487 0.111 0.000 0.980 140 N HN 0.377 nan 8.380 nan 0.000 0.430 141 Q N -0.482 119.295 119.800 -0.038 0.000 2.123 141 Q HA 0.052 4.391 4.340 -0.001 0.000 0.196 141 Q C 0.521 176.468 176.000 -0.089 0.000 0.958 141 Q CA 1.089 56.872 55.803 -0.033 0.000 0.841 141 Q CB -0.000 28.762 28.738 0.041 0.000 0.915 141 Q HN 0.410 nan 8.270 nan 0.000 0.455 142 T N -1.550 112.909 114.554 -0.158 0.000 3.466 142 T HA 0.287 4.636 4.350 -0.001 0.000 0.297 142 T C -2.299 172.181 174.700 -0.367 0.000 1.640 142 T CA -1.576 60.412 62.100 -0.187 0.000 1.631 142 T CB 1.252 70.073 68.868 -0.079 0.000 0.928 142 T HN -0.104 nan 8.240 nan 0.000 0.688 143 P HA -0.109 nan 4.420 nan 0.000 0.215 143 P C 1.258 178.291 177.300 -0.444 0.000 1.153 143 P CA 1.140 63.842 63.100 -0.662 0.000 0.853 143 P CB 0.202 31.531 31.700 -0.619 0.000 0.788 144 N N -0.325 118.210 118.700 -0.276 0.000 2.142 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 144 N C 2.007 177.413 175.510 -0.173 0.000 1.023 144 N CA 0.898 53.833 53.050 -0.191 0.000 0.852 144 N CB -0.721 37.685 38.487 -0.134 0.000 0.998 144 N HN 0.170 nan 8.380 nan 0.000 0.424 145 R N 0.895 121.304 120.500 -0.152 0.000 2.066 145 R HA 0.026 4.366 4.340 -0.001 0.000 0.232 145 R C 1.991 178.227 176.300 -0.106 0.000 1.131 145 R CA 1.261 57.319 56.100 -0.070 0.000 0.955 145 R CB -0.250 30.064 30.300 0.024 0.000 0.851 145 R HN 0.165 nan 8.270 nan 0.000 0.432 146 A N 1.400 123.993 122.820 -0.378 0.000 1.940 146 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 146 A C 2.033 179.469 177.584 -0.247 0.000 1.176 146 A CA 1.700 53.307 52.037 -0.718 0.000 0.631 146 A CB -0.340 17.818 19.000 -1.404 0.000 0.814 146 A HN 0.341 nan 8.150 nan 0.000 0.446 147 K N -0.744 119.560 120.400 -0.161 0.000 2.057 147 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 147 K C 2.345 178.935 176.600 -0.017 0.000 1.049 147 K CA 1.468 57.743 56.287 -0.019 0.000 0.931 147 K CB -0.179 32.299 32.500 -0.037 0.000 0.714 147 K HN 0.394 nan 8.250 nan 0.000 0.440 148 R N 0.326 120.778 120.500 -0.080 0.000 2.081 148 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 148 R C 2.274 178.608 176.300 0.057 0.000 1.131 148 R CA 1.285 57.297 56.100 -0.146 0.000 0.960 148 R CB -0.334 29.732 30.300 -0.391 0.000 0.856 148 R HN 0.030 nan 8.270 nan 0.000 0.436 149 V N 1.214 121.231 119.914 0.172 0.000 2.358 149 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 149 V C 2.239 178.450 176.094 0.195 0.000 1.047 149 V CA 1.545 63.976 62.300 0.218 0.000 1.035 149 V CB -0.345 31.713 31.823 0.393 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N 0.100 120.852 120.570 0.304 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.535 178.790 176.117 0.230 0.000 1.100 150 I CA 1.819 63.337 61.300 0.363 0.000 1.374 150 I CB -0.568 37.603 38.000 0.285 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N -0.095 114.531 114.554 0.121 0.000 2.833 151 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 151 T C 1.852 176.564 174.700 0.019 0.000 1.054 151 T CA 1.885 64.023 62.100 0.063 0.000 1.135 151 T CB -0.301 68.581 68.868 0.024 0.000 0.869 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 T N 1.460 116.012 114.554 -0.003 0.000 2.777 152 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 152 T C 1.505 176.079 174.700 -0.211 0.000 1.040 152 T CA 0.868 62.880 62.100 -0.146 0.000 1.141 152 T CB -0.379 68.379 68.868 -0.183 0.000 0.868 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.261 121.154 119.950 -0.094 0.000 2.206 153 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 153 F C 2.545 178.207 175.800 -0.230 0.000 1.090 153 F CA 0.469 58.380 58.000 -0.149 0.000 1.323 153 F CB -0.388 38.628 39.000 0.026 0.000 1.028 153 F HN -0.035 nan 8.300 nan 0.000 0.492 154 R N -0.102 120.466 120.500 0.112 0.000 2.073 154 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 154 R C 2.147 178.376 176.300 -0.119 0.000 1.134 154 R CA 2.124 58.264 56.100 0.066 0.000 0.952 154 R CB -0.403 29.960 30.300 0.105 0.000 0.850 154 R HN 0.402 nan 8.270 nan 0.000 0.433 155 T N -4.399 110.064 114.554 -0.151 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.318 175.843 174.700 -0.291 0.000 1.073 155 T CA 0.536 62.528 62.100 -0.179 0.000 1.091 155 T CB 0.620 69.428 68.868 -0.100 0.000 0.935 155 T HN 0.398 nan 8.240 nan 0.000 0.488 156 G N 1.825 110.391 108.800 -0.390 0.000 2.153 156 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 156 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 156 G C 0.242 174.911 174.900 -0.386 0.000 0.994 156 G CA 0.811 45.648 45.100 -0.440 0.000 0.698 156 G HN 1.250 nan 8.290 nan 0.000 0.521 157 T N -4.623 109.736 114.554 -0.325 0.000 2.907 157 T HA 0.579 4.929 4.350 -0.001 0.000 0.290 157 T C 0.380 174.927 174.700 -0.255 0.000 1.066 157 T CA -0.542 61.395 62.100 -0.271 0.000 1.012 157 T CB 1.368 70.181 68.868 -0.091 0.000 1.184 157 T HN 0.292 nan 8.240 nan 0.000 0.522 158 W N 0.342 121.642 121.300 0.002 0.000 3.400 158 W HA 0.237 4.896 4.660 -0.001 0.000 0.347 158 W C 0.800 177.378 176.519 0.097 0.000 1.218 158 W CA -0.612 56.770 57.345 0.062 0.000 1.837 158 W CB 0.102 29.579 29.460 0.029 0.000 1.067 158 W HN 0.730 nan 8.180 nan 0.000 0.701 159 D N 0.679 121.207 120.400 0.214 0.000 2.221 159 D HA -0.198 4.442 4.640 -0.001 0.000 0.204 159 D C 2.177 178.538 176.300 0.102 0.000 0.982 159 D CA 1.501 55.583 54.000 0.136 0.000 0.857 159 D CB -0.424 40.416 40.800 0.066 0.000 0.934 159 D HN 0.223 nan 8.370 nan 0.000 0.475 160 A N -0.528 122.346 122.820 0.090 0.000 2.119 160 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 160 A C 1.256 178.706 177.584 -0.222 0.000 1.153 160 A CA 0.656 52.639 52.037 -0.090 0.000 0.692 160 A CB -0.463 18.434 19.000 -0.172 0.000 0.799 160 A HN 0.255 nan 8.150 nan 0.000 0.458 161 Y N -0.305 120.056 120.300 0.102 0.000 2.458 161 Y HA 0.262 4.811 4.550 -0.001 0.000 0.256 161 Y C 1.021 176.942 175.900 0.036 0.000 1.159 161 Y CA -0.059 58.085 58.100 0.073 0.000 1.261 161 Y CB 0.285 38.807 38.460 0.103 0.000 1.119 161 Y HN 0.110 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543