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 1l20_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.856 176.300 -0.740 0.000 1.140 1 M CA 0.000 54.808 55.300 -0.820 0.000 0.988 1 M CB 0.000 31.659 32.600 -1.569 0.000 1.302 2 N N 2.234 120.611 118.700 -0.538 0.000 2.902 2 N HA 0.491 5.230 4.740 -0.001 0.000 0.268 2 N C -0.053 175.340 175.510 -0.196 0.000 1.450 2 N CA -0.834 52.087 53.050 -0.216 0.000 0.819 2 N CB 0.427 38.897 38.487 -0.028 0.000 1.540 2 N HN 0.645 nan 8.380 nan 0.000 0.545 3 I N -0.393 120.136 120.570 -0.068 0.000 2.264 3 I HA -0.050 4.119 4.170 -0.001 0.000 0.248 3 I C 1.156 177.104 176.117 -0.281 0.000 1.111 3 I CA 1.418 62.605 61.300 -0.188 0.000 1.382 3 I CB -0.537 37.306 38.000 -0.263 0.000 1.060 3 I HN 0.601 nan 8.210 nan 0.000 0.418 4 F N 0.785 120.640 119.950 -0.158 0.000 2.146 4 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 4 F C 2.483 178.306 175.800 0.039 0.000 1.096 4 F CA 1.661 59.597 58.000 -0.107 0.000 1.275 4 F CB -0.643 38.264 39.000 -0.154 0.000 1.008 4 F HN 0.096 nan 8.300 nan 0.000 0.480 5 E N -0.102 120.158 120.200 0.100 0.000 2.072 5 E HA -0.251 4.099 4.350 -0.001 0.000 0.191 5 E C 2.204 178.740 176.600 -0.107 0.000 0.985 5 E CA 1.236 57.625 56.400 -0.018 0.000 0.801 5 E CB -0.262 29.350 29.700 -0.147 0.000 0.750 5 E HN 0.408 nan 8.360 nan 0.000 0.452 6 M N 0.686 120.136 119.600 -0.250 0.000 2.065 6 M HA -0.208 4.271 4.480 -0.001 0.000 0.259 6 M C 2.162 178.368 176.300 -0.157 0.000 1.071 6 M CA 1.603 56.674 55.300 -0.382 0.000 1.109 6 M CB -0.058 32.298 32.600 -0.406 0.000 1.313 6 M HN 0.124 nan 8.290 nan 0.000 0.408 7 L N -0.397 120.768 121.223 -0.096 0.000 2.191 7 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 7 L C 2.537 179.388 176.870 -0.031 0.000 1.103 7 L CA 1.044 55.840 54.840 -0.074 0.000 0.769 7 L CB -0.565 41.369 42.059 -0.209 0.000 0.908 7 L HN 0.357 nan 8.230 nan 0.000 0.438 8 R N 0.709 121.234 120.500 0.043 0.000 2.115 8 R HA -0.108 4.231 4.340 -0.001 0.000 0.230 8 R C 2.012 178.303 176.300 -0.017 0.000 1.111 8 R CA 1.367 57.439 56.100 -0.046 0.000 0.976 8 R CB -0.320 29.994 30.300 0.024 0.000 0.870 8 R HN 0.264 nan 8.270 nan 0.000 0.445 9 I N 0.476 121.066 120.570 0.033 0.000 2.286 9 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 9 I C 1.367 177.542 176.117 0.096 0.000 1.104 9 I CA 1.384 62.733 61.300 0.083 0.000 1.397 9 I CB -0.206 37.904 38.000 0.184 0.000 1.072 9 I HN 0.183 nan 8.210 nan 0.000 0.417 10 D N 0.344 120.821 120.400 0.130 0.000 2.183 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 10 D C 2.044 178.397 176.300 0.088 0.000 0.969 10 D CA 1.026 55.105 54.000 0.132 0.000 0.842 10 D CB 0.001 40.911 40.800 0.184 0.000 0.957 10 D HN 0.336 nan 8.370 nan 0.000 0.484 11 E N -0.102 120.128 120.200 0.050 0.000 2.340 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.198 11 E C 1.337 177.947 176.600 0.017 0.000 0.961 11 E CA 0.480 56.921 56.400 0.069 0.000 0.905 11 E CB 0.803 30.548 29.700 0.075 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.563 110.343 108.800 -0.034 0.000 2.782 12 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.228 12 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.228 12 G C -1.044 173.803 174.900 -0.087 0.000 1.372 12 G CA -0.167 44.894 45.100 -0.065 0.000 0.862 12 G HN 0.162 nan 8.290 nan 0.000 0.547 13 L N 0.012 121.181 121.223 -0.090 0.000 2.406 13 L HA 0.890 5.229 4.340 -0.001 0.000 0.272 13 L C -0.067 176.764 176.870 -0.065 0.000 0.980 13 L CA -0.750 54.049 54.840 -0.068 0.000 0.831 13 L CB 1.677 43.700 42.059 -0.060 0.000 1.253 13 L HN 0.802 nan 8.230 nan 0.000 0.406 14 R N 5.542 126.034 120.500 -0.014 0.000 2.575 14 R HA 0.488 4.827 4.340 -0.001 0.000 0.293 14 R C -0.175 176.182 176.300 0.095 0.000 0.983 14 R CA -0.695 55.399 56.100 -0.009 0.000 0.887 14 R CB 1.885 32.077 30.300 -0.181 0.000 1.184 14 R HN 0.723 nan 8.270 nan 0.000 0.445 15 L N 1.246 122.508 121.223 0.066 0.000 2.607 15 L HA 0.239 4.578 4.340 -0.001 0.000 0.228 15 L C 0.388 177.309 176.870 0.085 0.000 1.123 15 L CA 0.245 55.127 54.840 0.070 0.000 0.890 15 L CB -0.125 41.957 42.059 0.039 0.000 1.103 15 L HN 0.333 nan 8.230 nan 0.000 0.468 16 K N 0.758 121.231 120.400 0.122 0.000 2.375 16 K HA 0.460 4.779 4.320 -0.001 0.000 0.249 16 K C -0.273 176.443 176.600 0.193 0.000 0.942 16 K CA -0.599 55.760 56.287 0.120 0.000 0.806 16 K CB 1.583 34.138 32.500 0.091 0.000 1.227 16 K HN -0.125 nan 8.250 nan 0.000 0.430 17 I N 4.949 125.599 120.570 0.134 0.000 2.919 17 I HA -0.053 4.116 4.170 -0.001 0.000 0.303 17 I C -0.147 176.116 176.117 0.243 0.000 1.221 17 I CA 0.703 62.081 61.300 0.130 0.000 1.444 17 I CB -0.169 37.851 38.000 0.034 0.000 1.331 17 I HN 0.683 nan 8.210 nan 0.000 0.572 18 Y N 4.457 124.860 120.300 0.172 0.000 2.689 18 Y HA 0.616 5.166 4.550 -0.001 0.000 0.333 18 Y C -1.284 174.723 175.900 0.178 0.000 1.190 18 Y CA -1.540 56.655 58.100 0.157 0.000 1.063 18 Y CB 1.000 39.515 38.460 0.091 0.000 1.294 18 Y HN 0.274 nan 8.280 nan 0.000 0.466 19 K N 2.162 122.689 120.400 0.212 0.000 2.159 19 K HA 0.235 4.554 4.320 -0.001 0.000 0.266 19 K C -0.932 175.746 176.600 0.131 0.000 0.975 19 K CA -0.843 55.448 56.287 0.007 0.000 0.865 19 K CB 1.177 33.630 32.500 -0.077 0.000 1.087 19 K HN 0.843 nan 8.250 nan 0.000 0.446 20 D N 0.429 120.834 120.400 0.008 0.000 2.440 20 D HA -0.047 4.592 4.640 -0.001 0.000 0.269 20 D C 1.161 177.484 176.300 0.039 0.000 1.249 20 D CA -0.251 53.820 54.000 0.118 0.000 1.055 20 D CB 0.045 40.907 40.800 0.102 0.000 1.104 20 D HN 0.571 nan 8.370 nan 0.000 0.561 21 T N -2.545 112.039 114.554 0.050 0.000 2.803 21 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 21 T C 1.168 175.816 174.700 -0.087 0.000 1.052 21 T CA 1.067 63.166 62.100 -0.002 0.000 1.136 21 T CB -0.341 68.540 68.868 0.022 0.000 0.864 21 T HN 0.423 nan 8.240 nan 0.000 0.467 22 E N 1.114 121.217 120.200 -0.163 0.000 2.502 22 E HA 0.205 4.554 4.350 -0.001 0.000 0.194 22 E C 1.716 177.959 176.600 -0.596 0.000 1.062 22 E CA 0.636 56.812 56.400 -0.374 0.000 0.867 22 E CB -0.096 29.308 29.700 -0.493 0.000 0.888 22 E HN 0.807 nan 8.360 nan 0.000 0.510 23 G N 0.776 109.325 108.800 -0.418 0.000 2.176 23 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.232 23 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.232 23 G C -0.016 174.643 174.900 -0.402 0.000 0.986 23 G CA -0.078 44.791 45.100 -0.385 0.000 0.643 23 G HN 0.289 nan 8.290 nan 0.000 0.522 24 Y N -0.479 119.710 120.300 -0.185 0.000 2.335 24 Y HA 0.578 5.127 4.550 -0.001 0.000 0.323 24 Y C 0.926 176.682 175.900 -0.239 0.000 1.224 24 Y CA -1.315 56.649 58.100 -0.226 0.000 1.241 24 Y CB 0.769 39.164 38.460 -0.109 0.000 1.235 24 Y HN 0.136 nan 8.280 nan 0.000 0.492 25 Y N 1.669 122.023 120.300 0.091 0.000 2.496 25 Y HA 0.161 4.710 4.550 -0.001 0.000 0.334 25 Y C 0.336 176.154 175.900 -0.137 0.000 1.080 25 Y CA 0.169 58.240 58.100 -0.048 0.000 1.355 25 Y CB 0.480 38.932 38.460 -0.013 0.000 1.193 25 Y HN 0.554 nan 8.280 nan 0.000 0.523 26 T N 4.760 119.210 114.554 -0.174 0.000 2.841 26 T HA 0.674 5.023 4.350 -0.001 0.000 0.296 26 T C -1.326 173.138 174.700 -0.395 0.000 1.166 26 T CA -0.729 61.167 62.100 -0.340 0.000 1.007 26 T CB 2.225 70.737 68.868 -0.594 0.000 1.253 26 T HN 0.517 nan 8.240 nan 0.000 0.511 27 I N -0.520 120.000 120.570 -0.084 0.000 3.093 27 I HA 0.577 4.746 4.170 -0.001 0.000 0.308 27 I C 0.506 176.780 176.117 0.261 0.000 1.303 27 I CA 0.403 61.787 61.300 0.139 0.000 0.975 27 I CB 1.619 39.687 38.000 0.113 0.000 1.286 27 I HN 0.937 nan 8.210 nan 0.000 0.459 28 G N 4.470 113.428 108.800 0.263 0.000 2.531 28 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.274 28 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.274 28 G C -0.102 174.892 174.900 0.157 0.000 1.159 28 G CA 0.327 45.530 45.100 0.171 0.000 0.969 28 G HN 0.769 nan 8.290 nan 0.000 0.554 29 I N 2.707 123.317 120.570 0.066 0.000 2.325 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.285 29 I C 1.428 177.650 176.117 0.175 0.000 1.128 29 I CA 0.909 62.161 61.300 -0.079 0.000 1.261 29 I CB 0.220 37.819 38.000 -0.668 0.000 1.529 29 I HN 1.816 nan 8.210 nan 0.000 0.557 30 G N 2.592 111.569 108.800 0.294 0.000 2.198 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 30 G C 0.209 175.255 174.900 0.244 0.000 1.025 30 G CA 0.019 45.333 45.100 0.357 0.000 0.769 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.236 118.918 119.070 0.139 0.000 3.004 31 H HA 0.510 5.065 4.556 -0.001 0.000 0.267 31 H C 0.758 176.080 175.328 -0.010 0.000 1.165 31 H CA -0.746 55.334 56.048 0.053 0.000 1.450 31 H CB 0.298 30.110 29.762 0.083 0.000 1.488 31 H HN 0.385 nan 8.280 nan 0.000 0.478 32 L N 5.404 126.396 121.223 -0.384 0.000 2.455 32 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 32 L C -0.139 176.572 176.870 -0.264 0.000 1.174 32 L CA 0.498 55.185 54.840 -0.255 0.000 0.869 32 L CB 0.333 42.256 42.059 -0.226 0.000 1.130 32 L HN 0.863 nan 8.230 nan 0.000 0.474 33 L N 2.906 124.086 121.223 -0.073 0.000 2.286 33 L HA 0.266 4.605 4.340 -0.001 0.000 0.203 33 L C 0.730 177.582 176.870 -0.030 0.000 1.068 33 L CA 0.670 55.510 54.840 0.000 0.000 0.811 33 L CB 0.015 42.110 42.059 0.060 0.000 0.989 33 L HN 0.798 nan 8.230 nan 0.000 0.467 34 T N -1.659 112.878 114.554 -0.028 0.000 2.977 34 T HA 0.191 4.540 4.350 -0.001 0.000 0.345 34 T C -0.356 174.266 174.700 -0.130 0.000 1.562 34 T CA -0.640 61.425 62.100 -0.058 0.000 1.090 34 T CB 1.470 70.345 68.868 0.013 0.000 1.383 34 T HN -0.009 nan 8.240 nan 0.000 0.484 35 K N 1.267 121.501 120.400 -0.278 0.000 2.426 35 K HA 0.163 4.482 4.320 -0.001 0.000 0.193 35 K C 0.976 177.513 176.600 -0.105 0.000 1.028 35 K CA -0.033 55.934 56.287 -0.534 0.000 1.047 35 K CB 0.278 32.336 32.500 -0.737 0.000 0.821 35 K HN 0.496 nan 8.250 nan 0.000 0.513 36 S N 1.879 117.581 115.700 0.003 0.000 2.562 36 S HA 0.086 4.555 4.470 -0.001 0.000 0.281 36 S C -1.700 173.021 174.600 0.202 0.000 1.333 36 S CA -1.339 56.912 58.200 0.086 0.000 1.052 36 S CB 0.807 64.044 63.200 0.061 0.000 0.884 36 S HN -0.083 nan 8.310 nan 0.000 0.506 37 P HA 0.015 nan 4.420 nan 0.000 0.222 37 P C 0.331 177.821 177.300 0.316 0.000 1.147 37 P CA 0.508 63.725 63.100 0.195 0.000 0.790 37 P CB -0.083 31.685 31.700 0.112 0.000 0.780 38 S N 0.195 116.024 115.700 0.216 0.000 2.474 38 S HA 0.124 4.593 4.470 -0.001 0.000 0.276 38 S C 1.097 175.690 174.600 -0.011 0.000 1.227 38 S CA -0.703 57.573 58.200 0.127 0.000 1.050 38 S CB -0.101 63.128 63.200 0.048 0.000 0.939 38 S HN -0.104 nan 8.310 nan 0.000 0.490 39 L N 5.952 127.095 121.223 -0.133 0.000 2.265 39 L HA -0.002 4.337 4.340 -0.001 0.000 0.215 39 L C 1.728 178.417 176.870 -0.302 0.000 1.117 39 L CA 1.745 56.276 54.840 -0.516 0.000 0.782 39 L CB -0.646 41.247 42.059 -0.276 0.000 0.914 39 L HN 0.655 nan 8.230 nan 0.000 0.441 40 N N 0.053 118.667 118.700 -0.144 0.000 2.207 40 N HA -0.018 4.721 4.740 -0.001 0.000 0.182 40 N C 1.871 177.330 175.510 -0.085 0.000 1.020 40 N CA 1.350 54.344 53.050 -0.093 0.000 0.858 40 N CB -0.274 38.185 38.487 -0.046 0.000 0.991 40 N HN 0.486 nan 8.380 nan 0.000 0.427 41 A N 1.247 124.027 122.820 -0.065 0.000 1.948 41 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 41 A C 2.354 179.898 177.584 -0.067 0.000 1.177 41 A CA 2.076 54.088 52.037 -0.042 0.000 0.636 41 A CB -0.779 18.217 19.000 -0.007 0.000 0.815 41 A HN 0.330 nan 8.150 nan 0.000 0.449 42 A N -0.332 122.402 122.820 -0.144 0.000 1.877 42 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 42 A C 2.107 179.614 177.584 -0.128 0.000 1.186 42 A CA 1.942 53.872 52.037 -0.177 0.000 0.620 42 A CB -0.438 18.285 19.000 -0.462 0.000 0.822 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 K N -0.346 119.969 120.400 -0.141 0.000 2.148 43 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 43 K C 2.389 178.958 176.600 -0.051 0.000 1.050 43 K CA 1.214 57.449 56.287 -0.088 0.000 0.942 43 K CB -0.144 32.306 32.500 -0.084 0.000 0.724 43 K HN 0.468 nan 8.250 nan 0.000 0.446 44 S N 0.763 116.435 115.700 -0.048 0.000 2.368 44 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 44 S C 1.776 176.365 174.600 -0.018 0.000 1.029 44 S CA 1.054 59.237 58.200 -0.029 0.000 0.988 44 S CB -0.050 63.133 63.200 -0.027 0.000 0.838 44 S HN 0.187 nan 8.310 nan 0.000 0.462 45 E N 0.879 121.069 120.200 -0.017 0.000 2.072 45 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 45 E C 2.082 178.690 176.600 0.013 0.000 0.985 45 E CA 0.800 57.202 56.400 0.003 0.000 0.801 45 E CB -0.584 29.121 29.700 0.009 0.000 0.750 45 E HN 0.475 nan 8.360 nan 0.000 0.452 46 L N 2.001 123.225 121.223 0.002 0.000 2.017 46 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 46 L C 1.543 178.409 176.870 -0.007 0.000 1.073 46 L CA 1.961 56.803 54.840 0.003 0.000 0.745 46 L CB -0.563 41.492 42.059 -0.007 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N -0.414 119.979 120.400 -0.011 0.000 2.144 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 47 D C 2.128 178.424 176.300 -0.008 0.000 0.984 47 D CA 1.333 55.326 54.000 -0.010 0.000 0.834 47 D CB -0.058 40.735 40.800 -0.012 0.000 0.955 47 D HN 0.446 nan 8.370 nan 0.000 0.465 48 K N 0.679 121.077 120.400 -0.004 0.000 2.097 48 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 48 K C 1.949 178.549 176.600 0.000 0.000 1.050 48 K CA 1.221 57.508 56.287 -0.000 0.000 0.938 48 K CB 0.025 32.526 32.500 0.003 0.000 0.718 48 K HN 0.012 nan 8.250 nan 0.000 0.442 49 A N 0.927 123.747 122.820 0.000 0.000 1.929 49 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 49 A C 1.913 179.478 177.584 -0.032 0.000 1.176 49 A CA 1.032 53.061 52.037 -0.013 0.000 0.628 49 A CB -0.236 18.751 19.000 -0.022 0.000 0.816 49 A HN 0.290 nan 8.150 nan 0.000 0.444 50 I N -1.451 119.102 120.570 -0.028 0.000 2.852 50 I HA 0.127 4.296 4.170 -0.001 0.000 0.264 50 I C 1.801 177.910 176.117 -0.013 0.000 1.179 50 I CA 1.239 62.524 61.300 -0.024 0.000 1.480 50 I CB -1.378 36.609 38.000 -0.021 0.000 1.111 50 I HN 0.522 nan 8.210 nan 0.000 0.441 51 G N 2.588 111.382 108.800 -0.010 0.000 2.132 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.228 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.228 51 G C 0.395 175.291 174.900 -0.006 0.000 1.000 51 G CA 0.461 45.557 45.100 -0.006 0.000 0.693 51 G HN 0.601 nan 8.290 nan 0.000 0.515 52 R N -1.867 118.629 120.500 -0.007 0.000 2.752 52 R HA 0.561 4.900 4.340 -0.001 0.000 0.271 52 R C -1.318 174.978 176.300 -0.007 0.000 1.026 52 R CA -0.975 55.121 56.100 -0.006 0.000 0.901 52 R CB 0.276 30.573 30.300 -0.005 0.000 1.243 52 R HN -0.002 nan 8.270 nan 0.000 0.463 53 N N 0.117 118.813 118.700 -0.006 0.000 2.415 53 N HA 0.230 4.969 4.740 -0.001 0.000 0.246 53 N C -0.299 175.207 175.510 -0.006 0.000 1.078 53 N CA -0.329 52.717 53.050 -0.007 0.000 0.942 53 N CB 0.907 39.390 38.487 -0.006 0.000 1.140 53 N HN 0.528 nan 8.380 nan 0.000 0.501 54 C N 1.357 120.652 119.300 -0.007 0.000 2.674 54 C HA 0.250 4.709 4.460 -0.001 0.000 0.276 54 C C 0.960 175.947 174.990 -0.004 0.000 1.300 54 C CA -0.364 58.651 59.018 -0.004 0.000 1.732 54 C CB -1.451 26.286 27.740 -0.004 0.000 2.076 54 C HN 0.956 nan 8.230 nan 0.000 0.548 55 N N 0.315 119.009 118.700 -0.010 0.000 2.727 55 N HA -0.118 4.621 4.740 -0.001 0.000 0.251 55 N C 0.706 176.210 175.510 -0.009 0.000 1.040 55 N CA 1.301 54.344 53.050 -0.011 0.000 0.712 55 N CB -1.302 37.181 38.487 -0.006 0.000 0.912 55 N HN 0.916 nan 8.380 nan 0.000 0.545 56 G N -2.119 106.672 108.800 -0.014 0.000 2.166 56 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.260 56 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.260 56 G C -0.003 174.907 174.900 0.016 0.000 0.986 56 G CA 0.621 45.716 45.100 -0.007 0.000 0.683 56 G HN 1.041 nan 8.290 nan 0.000 0.527 57 V N 1.160 121.083 119.914 0.015 0.000 2.888 57 V HA 0.788 4.908 4.120 -0.001 0.000 0.309 57 V C 0.314 176.421 176.094 0.021 0.000 1.114 57 V CA -0.400 61.915 62.300 0.026 0.000 0.940 57 V CB 2.151 33.986 31.823 0.021 0.000 1.021 57 V HN 0.758 nan 8.190 nan 0.000 0.426 58 I N 0.400 120.987 120.570 0.028 0.000 3.239 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.314 58 I C 0.128 176.258 176.117 0.022 0.000 1.126 58 I CA -0.666 60.647 61.300 0.021 0.000 0.973 58 I CB 2.526 40.538 38.000 0.020 0.000 1.252 58 I HN 0.674 nan 8.210 nan 0.000 0.463 59 T N -1.144 113.420 114.554 0.016 0.000 2.881 59 T HA 0.326 4.675 4.350 -0.001 0.000 0.278 59 T C 0.761 175.473 174.700 0.019 0.000 0.982 59 T CA -0.470 61.639 62.100 0.015 0.000 0.989 59 T CB 1.832 70.707 68.868 0.010 0.000 1.058 59 T HN 0.872 nan 8.240 nan 0.000 0.529 60 K N 0.399 120.810 120.400 0.017 0.000 2.032 60 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 60 K C 1.708 178.325 176.600 0.027 0.000 1.048 60 K CA 2.238 58.537 56.287 0.020 0.000 0.927 60 K CB -0.490 32.018 32.500 0.013 0.000 0.712 60 K HN 0.722 nan 8.250 nan 0.000 0.441 61 D N 0.142 120.554 120.400 0.020 0.000 2.133 61 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 61 D C 1.675 177.992 176.300 0.028 0.000 0.997 61 D CA 1.546 55.558 54.000 0.021 0.000 0.840 61 D CB 0.093 40.899 40.800 0.011 0.000 0.947 61 D HN 0.336 nan 8.370 nan 0.000 0.452 62 E N -0.041 120.172 120.200 0.022 0.000 2.106 62 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 62 E C 2.111 178.728 176.600 0.030 0.000 0.984 62 E CA 0.865 57.275 56.400 0.017 0.000 0.806 62 E CB -0.073 29.631 29.700 0.007 0.000 0.750 62 E HN 0.264 nan 8.360 nan 0.000 0.458 63 A N 1.252 124.098 122.820 0.043 0.000 1.902 63 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 63 A C 1.901 179.561 177.584 0.126 0.000 1.181 63 A CA 1.447 53.523 52.037 0.066 0.000 0.623 63 A CB -0.329 18.702 19.000 0.052 0.000 0.818 63 A HN 0.138 nan 8.150 nan 0.000 0.443 64 E N -0.637 119.637 120.200 0.124 0.000 2.152 64 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 64 E C 2.043 178.754 176.600 0.185 0.000 0.983 64 E CA 1.206 57.723 56.400 0.195 0.000 0.818 64 E CB -0.051 29.724 29.700 0.125 0.000 0.758 64 E HN 0.681 nan 8.360 nan 0.000 0.467 65 K N 0.981 121.445 120.400 0.108 0.000 2.025 65 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 65 K C 2.015 178.680 176.600 0.108 0.000 1.049 65 K CA 0.922 57.258 56.287 0.081 0.000 0.933 65 K CB -0.037 32.486 32.500 0.038 0.000 0.714 65 K HN 0.071 nan 8.250 nan 0.000 0.438 66 L N 0.317 121.593 121.223 0.089 0.000 2.079 66 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 66 L C 2.423 179.462 176.870 0.280 0.000 1.081 66 L CA 1.388 56.267 54.840 0.065 0.000 0.752 66 L CB -0.464 41.531 42.059 -0.107 0.000 0.896 66 L HN 0.280 nan 8.230 nan 0.000 0.433 67 F N 1.067 121.120 119.950 0.171 0.000 2.102 67 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 67 F C 2.268 178.264 175.800 0.326 0.000 1.105 67 F CA 1.718 59.886 58.000 0.281 0.000 1.239 67 F CB -0.068 39.087 39.000 0.257 0.000 0.991 67 F HN 0.148 nan 8.300 nan 0.000 0.474 68 N N -0.157 118.711 118.700 0.281 0.000 2.149 68 N HA -0.247 4.492 4.740 -0.001 0.000 0.188 68 N C 1.618 177.228 175.510 0.166 0.000 1.019 68 N CA 1.497 54.663 53.050 0.194 0.000 0.857 68 N CB -0.176 38.362 38.487 0.086 0.000 0.997 68 N HN 0.486 nan 8.380 nan 0.000 0.426 69 Q N 0.378 120.274 119.800 0.160 0.000 2.124 69 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 69 Q C 1.002 177.091 176.000 0.150 0.000 0.977 69 Q CA 1.001 56.881 55.803 0.128 0.000 0.850 69 Q CB 0.098 28.900 28.738 0.107 0.000 0.901 69 Q HN 0.396 nan 8.270 nan 0.000 0.429 70 D N -0.056 120.486 120.400 0.237 0.000 2.144 70 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 70 D C 1.959 178.408 176.300 0.249 0.000 0.978 70 D CA 0.798 54.949 54.000 0.251 0.000 0.833 70 D CB -0.006 41.008 40.800 0.356 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.470 71 V N 1.013 121.039 119.914 0.186 0.000 2.358 71 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 71 V C 2.130 178.222 176.094 -0.004 0.000 1.047 71 V CA 1.721 64.015 62.300 -0.010 0.000 1.035 71 V CB -0.441 31.061 31.823 -0.535 0.000 0.658 71 V HN 0.077 nan 8.190 nan 0.000 0.452 72 D N 0.507 120.927 120.400 0.034 0.000 2.104 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 72 D C 2.107 178.417 176.300 0.016 0.000 0.994 72 D CA 1.708 55.726 54.000 0.031 0.000 0.830 72 D CB -0.167 40.665 40.800 0.053 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.242 123.082 122.820 0.033 0.000 1.972 73 A HA 0.074 4.394 4.320 -0.001 0.000 0.219 73 A C 2.330 179.911 177.584 -0.005 0.000 1.169 73 A CA 2.021 54.065 52.037 0.012 0.000 0.635 73 A CB -0.966 18.045 19.000 0.018 0.000 0.810 73 A HN 0.334 nan 8.150 nan 0.000 0.446 74 A N -0.404 122.428 122.820 0.020 0.000 1.858 74 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 74 A C 2.235 179.798 177.584 -0.035 0.000 1.190 74 A CA 1.833 53.881 52.037 0.018 0.000 0.617 74 A CB -1.062 18.007 19.000 0.115 0.000 0.827 74 A HN 0.383 nan 8.150 nan 0.000 0.443 75 V N 0.138 120.021 119.914 -0.052 0.000 2.255 75 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 75 V C 2.666 178.664 176.094 -0.160 0.000 1.051 75 V CA 2.422 64.646 62.300 -0.126 0.000 1.018 75 V CB -0.861 30.908 31.823 -0.091 0.000 0.641 75 V HN 0.532 nan 8.190 nan 0.000 0.445 76 R N -0.054 120.391 120.500 -0.093 0.000 2.105 76 R HA -0.128 4.212 4.340 -0.001 0.000 0.239 76 R C 2.451 178.702 176.300 -0.082 0.000 1.135 76 R CA 1.409 57.462 56.100 -0.079 0.000 0.967 76 R CB -0.846 29.429 30.300 -0.042 0.000 0.861 76 R HN 0.627 nan 8.270 nan 0.000 0.442 77 G N 1.318 110.075 108.800 -0.072 0.000 2.446 77 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 77 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 77 G C 1.445 176.295 174.900 -0.083 0.000 1.168 77 G CA 0.663 45.725 45.100 -0.063 0.000 0.771 77 G HN 0.170 nan 8.290 nan 0.000 0.551 78 I N 0.527 121.023 120.570 -0.123 0.000 2.163 78 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 78 I C 2.604 178.622 176.117 -0.164 0.000 1.085 78 I CA 0.845 62.052 61.300 -0.155 0.000 1.347 78 I CB -0.179 37.655 38.000 -0.278 0.000 1.044 78 I HN 0.122 nan 8.210 nan 0.000 0.408 79 L N -0.192 120.909 121.223 -0.203 0.000 2.275 79 L HA -0.125 4.215 4.340 -0.001 0.000 0.215 79 L C 2.400 179.223 176.870 -0.078 0.000 1.119 79 L CA 0.987 55.735 54.840 -0.153 0.000 0.790 79 L CB -0.475 41.489 42.059 -0.157 0.000 0.919 79 L HN 0.169 nan 8.230 nan 0.000 0.443 80 R N -0.713 119.747 120.500 -0.067 0.000 2.290 80 R HA 0.080 4.419 4.340 -0.001 0.000 0.197 80 R C 0.629 176.910 176.300 -0.032 0.000 0.913 80 R CA -0.158 55.918 56.100 -0.041 0.000 1.040 80 R CB 0.186 30.464 30.300 -0.037 0.000 0.992 80 R HN 0.216 nan 8.270 nan 0.000 0.500 81 N N 0.540 119.218 118.700 -0.037 0.000 2.444 81 N HA 0.077 4.817 4.740 -0.001 0.000 0.271 81 N C 0.324 175.827 175.510 -0.011 0.000 1.069 81 N CA 0.106 53.142 53.050 -0.023 0.000 0.965 81 N CB 1.796 40.269 38.487 -0.024 0.000 1.092 81 N HN 0.034 nan 8.380 nan 0.000 0.476 82 A N 4.120 126.937 122.820 -0.005 0.000 2.066 82 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 82 A C 1.865 179.455 177.584 0.009 0.000 1.157 82 A CA 1.269 53.308 52.037 0.002 0.000 0.670 82 A CB 0.044 19.045 19.000 0.002 0.000 0.804 82 A HN 0.703 nan 8.150 nan 0.000 0.453 83 K N -0.643 119.762 120.400 0.009 0.000 2.262 83 K HA 0.283 4.602 4.320 -0.001 0.000 0.200 83 K C 1.609 178.223 176.600 0.024 0.000 1.049 83 K CA 0.447 56.744 56.287 0.016 0.000 0.979 83 K CB -0.074 32.436 32.500 0.016 0.000 0.773 83 K HN 0.448 nan 8.250 nan 0.000 0.474 84 L N 0.336 121.572 121.223 0.021 0.000 2.127 84 L HA 0.002 4.341 4.340 -0.001 0.000 0.203 84 L C 2.358 179.269 176.870 0.067 0.000 1.080 84 L CA 0.854 55.716 54.840 0.036 0.000 0.768 84 L CB -0.305 41.761 42.059 0.012 0.000 0.924 84 L HN 0.094 nan 8.230 nan 0.000 0.444 85 K N 0.641 121.064 120.400 0.039 0.000 2.044 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 85 K C -0.547 176.119 176.600 0.110 0.000 1.049 85 K CA 1.766 58.087 56.287 0.058 0.000 0.927 85 K CB -0.801 31.709 32.500 0.017 0.000 0.713 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.127 nan 4.420 nan 0.000 0.216 86 P C 1.473 178.826 177.300 0.089 0.000 1.150 86 P CA 1.102 64.244 63.100 0.071 0.000 0.837 86 P CB -0.037 31.688 31.700 0.043 0.000 0.786 87 V N -1.249 118.725 119.914 0.100 0.000 2.323 87 V HA -0.241 3.878 4.120 -0.001 0.000 0.244 87 V C 2.523 178.708 176.094 0.152 0.000 1.041 87 V CA 1.534 63.898 62.300 0.106 0.000 1.025 87 V CB -1.623 30.255 31.823 0.092 0.000 0.656 87 V HN -0.031 nan 8.190 nan 0.000 0.451 88 Y N 1.682 122.014 120.300 0.052 0.000 2.081 88 Y HA -0.312 4.236 4.550 -0.003 0.000 0.280 88 Y C 2.477 178.407 175.900 0.050 0.000 1.163 88 Y CA 2.275 60.407 58.100 0.054 0.000 1.135 88 Y CB -0.318 38.163 38.460 0.036 0.000 0.970 88 Y HN 0.290 nan 8.280 nan 0.000 0.498 89 D N -0.704 119.842 120.400 0.243 0.000 2.149 89 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 89 D C 2.368 178.698 176.300 0.051 0.000 0.990 89 D CA 1.704 55.785 54.000 0.135 0.000 0.839 89 D CB -0.535 40.340 40.800 0.125 0.000 0.948 89 D HN 0.497 nan 8.370 nan 0.000 0.460 90 S N -0.513 115.222 115.700 0.058 0.000 2.522 90 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 90 S C 1.037 175.672 174.600 0.057 0.000 0.986 90 S CA -0.059 58.172 58.200 0.052 0.000 0.929 90 S CB -0.210 63.024 63.200 0.057 0.000 0.769 90 S HN 0.098 nan 8.310 nan 0.000 0.529 91 L N 2.916 124.146 121.223 0.012 0.000 2.421 91 L HA 0.375 4.714 4.340 -0.001 0.000 0.263 91 L C 0.627 177.453 176.870 -0.073 0.000 1.122 91 L CA -0.959 53.886 54.840 0.007 0.000 0.804 91 L CB 0.498 42.539 42.059 -0.030 0.000 1.150 91 L HN 0.351 nan 8.230 nan 0.000 0.457 92 D N 1.092 121.453 120.400 -0.066 0.000 2.384 92 D HA 0.068 4.707 4.640 -0.001 0.000 0.244 92 D C 0.792 176.989 176.300 -0.172 0.000 1.251 92 D CA -0.106 53.831 54.000 -0.105 0.000 0.961 92 D CB 1.260 41.993 40.800 -0.112 0.000 1.116 92 D HN 0.573 nan 8.370 nan 0.000 0.484 93 A N 0.529 123.260 122.820 -0.147 0.000 1.933 93 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 93 A C 2.355 179.818 177.584 -0.202 0.000 1.175 93 A CA 1.503 53.453 52.037 -0.144 0.000 0.628 93 A CB -0.835 18.127 19.000 -0.062 0.000 0.814 93 A HN 0.435 nan 8.150 nan 0.000 0.444 94 V N -0.124 119.603 119.914 -0.311 0.000 2.323 94 V HA -0.218 3.901 4.120 -0.001 0.000 0.244 94 V C 2.554 178.318 176.094 -0.549 0.000 1.041 94 V CA 2.039 63.994 62.300 -0.575 0.000 1.025 94 V CB -0.818 30.507 31.823 -0.829 0.000 0.656 94 V HN 0.515 nan 8.190 nan 0.000 0.451 95 R N -0.201 120.039 120.500 -0.432 0.000 2.120 95 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 95 R C 2.512 178.650 176.300 -0.270 0.000 1.123 95 R CA 1.141 57.023 56.100 -0.364 0.000 0.975 95 R CB -0.341 29.832 30.300 -0.211 0.000 0.866 95 R HN 0.457 nan 8.270 nan 0.000 0.446 96 R N 0.017 120.356 120.500 -0.268 0.000 2.091 96 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 96 R C 2.383 178.607 176.300 -0.127 0.000 1.136 96 R CA 1.662 57.588 56.100 -0.291 0.000 0.959 96 R CB -0.414 29.586 30.300 -0.500 0.000 0.856 96 R HN 0.260 nan 8.270 nan 0.000 0.437 97 C N -0.271 118.931 119.300 -0.163 0.000 2.425 97 C HA -0.092 4.367 4.460 -0.001 0.000 0.277 97 C C 2.870 177.760 174.990 -0.167 0.000 1.280 97 C CA 0.757 59.719 59.018 -0.094 0.000 1.744 97 C CB -0.946 26.796 27.740 0.005 0.000 1.989 97 C HN 0.611 nan 8.230 nan 0.000 0.491 98 A N -0.094 122.490 122.820 -0.393 0.000 1.933 98 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 98 A C 2.024 179.403 177.584 -0.341 0.000 1.175 98 A CA 1.588 53.261 52.037 -0.606 0.000 0.628 98 A CB -0.568 17.525 19.000 -1.512 0.000 0.814 98 A HN 0.506 nan 8.150 nan 0.000 0.444 99 L N -0.169 121.006 121.223 -0.080 0.000 2.109 99 L HA -0.010 4.329 4.340 -0.001 0.000 0.207 99 L C 2.152 179.094 176.870 0.119 0.000 1.086 99 L CA 1.449 56.425 54.840 0.227 0.000 0.760 99 L CB -0.340 41.914 42.059 0.326 0.000 0.910 99 L HN 0.424 nan 8.230 nan 0.000 0.437 100 I N -0.287 120.341 120.570 0.096 0.000 2.286 100 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 100 I C 2.325 178.485 176.117 0.072 0.000 1.115 100 I CA 1.232 62.583 61.300 0.084 0.000 1.392 100 I CB -0.583 37.452 38.000 0.058 0.000 1.065 100 I HN 0.434 nan 8.210 nan 0.000 0.418 101 N N 1.546 120.263 118.700 0.029 0.000 2.069 101 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 101 N C 1.950 177.538 175.510 0.131 0.000 1.031 101 N CA 1.784 54.871 53.050 0.062 0.000 0.852 101 N CB -0.108 38.401 38.487 0.038 0.000 1.018 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N -0.070 119.561 119.600 0.052 0.000 2.117 102 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 102 M C 2.233 178.498 176.300 -0.057 0.000 1.065 102 M CA 1.138 56.386 55.300 -0.087 0.000 1.114 102 M CB -0.269 32.150 32.600 -0.301 0.000 1.361 102 M HN -0.060 nan 8.290 nan 0.000 0.408 103 V N -0.063 119.851 119.914 0.001 0.000 2.407 103 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 103 V C 2.133 178.267 176.094 0.068 0.000 1.055 103 V CA 1.837 64.140 62.300 0.006 0.000 1.049 103 V CB -0.796 31.033 31.823 0.010 0.000 0.662 103 V HN 0.359 nan 8.190 nan 0.000 0.455 104 F N 0.546 120.489 119.950 -0.011 0.000 2.095 104 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 104 F C 2.607 178.432 175.800 0.041 0.000 1.104 104 F CA 2.417 60.431 58.000 0.024 0.000 1.232 104 F CB -0.141 38.891 39.000 0.053 0.000 0.987 104 F HN 0.106 nan 8.300 nan 0.000 0.475 105 Q N -0.040 119.944 119.800 0.306 0.000 2.049 105 Q HA -0.179 4.160 4.340 -0.001 0.000 0.198 105 Q C 2.004 178.052 176.000 0.080 0.000 0.971 105 Q CA 1.844 57.781 55.803 0.223 0.000 0.833 105 Q CB -0.094 28.816 28.738 0.286 0.000 0.896 105 Q HN 0.611 nan 8.270 nan 0.000 0.434 106 M N -1.889 117.717 119.600 0.011 0.000 2.313 106 M HA 0.348 4.827 4.480 -0.001 0.000 0.273 106 M C 0.273 176.551 176.300 -0.037 0.000 1.049 106 M CA 0.637 55.927 55.300 -0.016 0.000 1.004 106 M CB 1.105 33.674 32.600 -0.052 0.000 1.461 106 M HN 0.123 nan 8.290 nan 0.000 0.514 107 G N 2.051 110.818 108.800 -0.056 0.000 2.757 107 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.686 107 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.686 107 G C -0.032 174.837 174.900 -0.051 0.000 1.452 107 G CA 0.143 45.208 45.100 -0.059 0.000 0.922 107 G HN 0.619 nan 8.290 nan 0.000 0.588 108 E N -0.126 120.048 120.200 -0.045 0.000 2.065 108 E HA -0.213 4.136 4.350 -0.001 0.000 0.201 108 E C 2.672 179.258 176.600 -0.022 0.000 1.016 108 E CA 2.344 58.722 56.400 -0.036 0.000 0.818 108 E CB -0.201 29.479 29.700 -0.034 0.000 0.749 108 E HN 0.684 nan 8.360 nan 0.000 0.453 109 T N -0.314 114.232 114.554 -0.013 0.000 2.684 109 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 109 T C 1.712 176.430 174.700 0.031 0.000 1.036 109 T CA 1.264 63.368 62.100 0.007 0.000 1.148 109 T CB -0.703 68.168 68.868 0.005 0.000 0.863 109 T HN 0.415 nan 8.240 nan 0.000 0.436 110 G N 1.032 109.848 108.800 0.026 0.000 2.446 110 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 110 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 110 G C 1.707 176.660 174.900 0.090 0.000 1.168 110 G CA 1.004 46.147 45.100 0.072 0.000 0.771 110 G HN 0.452 nan 8.290 nan 0.000 0.551 111 V N 1.548 121.421 119.914 -0.069 0.000 2.358 111 V HA -0.060 4.060 4.120 -0.001 0.000 0.246 111 V C 3.289 179.381 176.094 -0.002 0.000 1.047 111 V CA 1.755 63.935 62.300 -0.201 0.000 1.035 111 V CB -0.820 30.853 31.823 -0.251 0.000 0.658 111 V HN 0.461 nan 8.190 nan 0.000 0.452 112 A N 0.703 123.538 122.820 0.026 0.000 2.131 112 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 112 A C 2.254 179.898 177.584 0.100 0.000 1.158 112 A CA 1.624 53.691 52.037 0.050 0.000 0.665 112 A CB -0.901 18.114 19.000 0.025 0.000 0.795 112 A HN 0.561 nan 8.150 nan 0.000 0.460 113 G N -1.887 107.012 108.800 0.164 0.000 2.650 113 G HA2 0.054 4.013 3.960 -0.001 0.000 0.214 113 G HA3 0.054 4.013 3.960 -0.001 0.000 0.214 113 G C 0.616 175.615 174.900 0.165 0.000 1.136 113 G CA 0.015 45.205 45.100 0.151 0.000 0.789 113 G HN 0.495 nan 8.290 nan 0.000 0.536 114 F N 1.932 121.860 119.950 -0.036 0.000 2.913 114 F HA 0.156 4.681 4.527 -0.003 0.000 0.306 114 F C 2.065 177.840 175.800 -0.041 0.000 1.205 114 F CA -0.586 57.389 58.000 -0.040 0.000 1.359 114 F CB -0.110 38.848 39.000 -0.070 0.000 1.260 114 F HN -0.044 nan 8.300 nan 0.000 0.545 115 T N -0.101 114.503 114.554 0.083 0.000 2.594 115 T HA -0.303 4.046 4.350 -0.001 0.000 0.266 115 T C 1.959 176.671 174.700 0.020 0.000 1.070 115 T CA 1.977 64.100 62.100 0.037 0.000 1.166 115 T CB -0.152 68.722 68.868 0.009 0.000 0.862 115 T HN 0.395 nan 8.240 nan 0.000 0.436 116 N N 0.835 119.537 118.700 0.003 0.000 2.142 116 N HA -0.026 4.714 4.740 -0.001 0.000 0.186 116 N C 2.204 177.712 175.510 -0.003 0.000 1.023 116 N CA 1.179 54.224 53.050 -0.009 0.000 0.852 116 N CB -0.519 37.954 38.487 -0.024 0.000 0.998 116 N HN 0.339 nan 8.380 nan 0.000 0.424 117 S N 1.412 117.129 115.700 0.028 0.000 2.383 117 S HA 0.057 4.526 4.470 -0.001 0.000 0.227 117 S C 2.173 176.754 174.600 -0.032 0.000 1.026 117 S CA 0.497 58.708 58.200 0.018 0.000 0.981 117 S CB -0.219 63.034 63.200 0.088 0.000 0.818 117 S HN 0.239 nan 8.310 nan 0.000 0.472 118 L N 0.996 122.216 121.223 -0.005 0.000 2.046 118 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 118 L C 2.820 179.673 176.870 -0.029 0.000 1.077 118 L CA 1.252 56.077 54.840 -0.024 0.000 0.747 118 L CB -0.453 41.611 42.059 0.009 0.000 0.896 118 L HN 0.251 nan 8.230 nan 0.000 0.432 119 R N 0.141 120.626 120.500 -0.025 0.000 2.081 119 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 119 R C 2.338 178.599 176.300 -0.065 0.000 1.131 119 R CA 1.526 57.605 56.100 -0.036 0.000 0.960 119 R CB -0.106 30.176 30.300 -0.030 0.000 0.856 119 R HN 0.308 nan 8.270 nan 0.000 0.436 120 M N 0.129 119.686 119.600 -0.071 0.000 2.175 120 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 120 M C 2.160 178.367 176.300 -0.155 0.000 1.063 120 M CA 1.363 56.598 55.300 -0.108 0.000 1.119 120 M CB -0.095 32.458 32.600 -0.080 0.000 1.377 120 M HN 0.161 nan 8.290 nan 0.000 0.415 121 L N -0.333 120.831 121.223 -0.099 0.000 2.056 121 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 121 L C 2.651 179.475 176.870 -0.077 0.000 1.078 121 L CA 1.337 56.158 54.840 -0.032 0.000 0.749 121 L CB -0.624 41.428 42.059 -0.013 0.000 0.901 121 L HN 0.399 nan 8.230 nan 0.000 0.433 122 Q N -0.136 119.626 119.800 -0.062 0.000 2.124 122 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 122 Q C 1.944 177.871 176.000 -0.121 0.000 0.977 122 Q CA 1.443 57.216 55.803 -0.050 0.000 0.850 122 Q CB 0.103 28.825 28.738 -0.027 0.000 0.901 122 Q HN 0.568 nan 8.270 nan 0.000 0.429 123 Q N -0.262 119.431 119.800 -0.179 0.000 2.444 123 Q HA 0.012 4.352 4.340 -0.001 0.000 0.206 123 Q C -0.425 175.353 176.000 -0.370 0.000 0.948 123 Q CA 0.164 55.841 55.803 -0.211 0.000 0.946 123 Q CB 0.432 29.068 28.738 -0.171 0.000 1.027 123 Q HN 0.175 nan 8.270 nan 0.000 0.513 124 K N 0.235 120.260 120.400 -0.625 0.000 3.192 124 K HA -0.196 4.124 4.320 -0.001 0.000 0.278 124 K C -0.687 175.118 176.600 -1.327 0.000 1.164 124 K CA 0.492 55.971 56.287 -1.347 0.000 0.816 124 K CB -1.336 30.648 32.500 -0.860 0.000 1.256 124 K HN 0.229 nan 8.250 nan 0.000 0.497 125 R N 0.389 120.415 120.500 -0.790 0.000 2.825 125 R HA 0.112 4.451 4.340 -0.001 0.000 0.261 125 R C 0.703 176.852 176.300 -0.251 0.000 1.341 125 R CA -0.351 55.479 56.100 -0.451 0.000 1.353 125 R CB -0.123 30.029 30.300 -0.246 0.000 1.191 125 R HN 0.278 nan 8.270 nan 0.000 0.590 126 W N 0.899 122.200 121.300 0.001 0.000 2.335 126 W HA -0.195 4.465 4.660 -0.000 0.000 0.311 126 W C 1.157 177.687 176.519 0.018 0.000 1.213 126 W CA 0.565 57.920 57.345 0.016 0.000 1.274 126 W CB -0.022 29.456 29.460 0.029 0.000 1.148 126 W HN 0.427 nan 8.180 nan 0.000 0.498 127 D N 0.142 120.672 120.400 0.216 0.000 2.117 127 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 127 D C 1.785 178.130 176.300 0.076 0.000 0.982 127 D CA 1.589 55.666 54.000 0.128 0.000 0.828 127 D CB -0.316 40.536 40.800 0.088 0.000 0.967 127 D HN 0.125 nan 8.370 nan 0.000 0.464 128 E N 0.460 120.682 120.200 0.036 0.000 2.072 128 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 128 E C 1.996 178.607 176.600 0.018 0.000 0.985 128 E CA 1.135 57.540 56.400 0.009 0.000 0.801 128 E CB -0.286 29.399 29.700 -0.026 0.000 0.750 128 E HN 0.251 nan 8.360 nan 0.000 0.452 129 A N 1.012 123.851 122.820 0.033 0.000 1.930 129 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 129 A C 2.349 179.972 177.584 0.064 0.000 1.175 129 A CA 1.614 53.670 52.037 0.031 0.000 0.627 129 A CB -0.745 18.269 19.000 0.023 0.000 0.815 129 A HN 0.278 nan 8.150 nan 0.000 0.443 130 A N -0.598 122.286 122.820 0.106 0.000 1.902 130 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 130 A C 2.214 179.833 177.584 0.058 0.000 1.181 130 A CA 1.739 53.850 52.037 0.122 0.000 0.623 130 A CB -0.848 18.236 19.000 0.140 0.000 0.818 130 A HN 0.357 nan 8.150 nan 0.000 0.443 131 V N 1.018 120.949 119.914 0.029 0.000 2.358 131 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 131 V C 2.480 178.559 176.094 -0.025 0.000 1.047 131 V CA 2.104 64.394 62.300 -0.016 0.000 1.035 131 V CB -0.828 30.989 31.823 -0.010 0.000 0.658 131 V HN 0.751 nan 8.190 nan 0.000 0.452 132 N N 0.105 118.809 118.700 0.007 0.000 2.142 132 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 132 N C 1.892 177.438 175.510 0.060 0.000 1.023 132 N CA 1.221 54.278 53.050 0.012 0.000 0.852 132 N CB -0.029 38.466 38.487 0.012 0.000 0.998 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.852 122.152 121.223 0.130 0.000 2.191 133 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 133 L C 2.455 179.501 176.870 0.293 0.000 1.103 133 L CA 1.015 56.044 54.840 0.314 0.000 0.769 133 L CB -0.314 41.979 42.059 0.391 0.000 0.908 133 L HN 0.179 nan 8.230 nan 0.000 0.438 134 A N -0.466 122.347 122.820 -0.013 0.000 2.119 134 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 134 A C 1.318 178.745 177.584 -0.261 0.000 1.153 134 A CA 0.728 52.497 52.037 -0.448 0.000 0.692 134 A CB -0.234 18.237 19.000 -0.882 0.000 0.799 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 K N 1.756 122.117 120.400 -0.065 0.000 2.518 135 K HA 0.250 4.570 4.320 -0.001 0.000 0.244 135 K C -0.651 175.969 176.600 0.033 0.000 1.232 135 K CA 0.190 56.466 56.287 -0.018 0.000 1.189 135 K CB -0.097 32.383 32.500 -0.035 0.000 1.737 135 K HN 0.494 nan 8.250 nan 0.000 0.333 136 S N -1.251 114.531 115.700 0.137 0.000 2.570 136 S HA 0.288 4.757 4.470 -0.001 0.000 0.270 136 S C 0.557 175.309 174.600 0.252 0.000 1.149 136 S CA -1.174 57.131 58.200 0.174 0.000 0.837 136 S CB 2.026 65.438 63.200 0.354 0.000 1.124 136 S HN 0.444 nan 8.310 nan 0.000 0.465 137 R N -0.114 120.513 120.500 0.212 0.000 2.103 137 R HA -0.156 4.183 4.340 -0.001 0.000 0.242 137 R C 1.901 178.374 176.300 0.287 0.000 1.142 137 R CA 2.280 58.503 56.100 0.204 0.000 0.960 137 R CB -0.542 29.860 30.300 0.171 0.000 0.858 137 R HN 0.808 nan 8.270 nan 0.000 0.439 138 W N 0.680 122.108 121.300 0.215 0.000 2.290 138 W HA -0.346 4.315 4.660 0.000 0.000 0.328 138 W C 1.960 178.608 176.519 0.216 0.000 1.272 138 W CA 2.206 59.694 57.345 0.239 0.000 1.262 138 W CB -1.090 28.583 29.460 0.356 0.000 1.151 138 W HN 0.236 nan 8.180 nan 0.000 0.473 139 Y N 1.460 121.753 120.300 -0.013 0.000 2.181 139 Y HA -0.230 4.320 4.550 -0.001 0.000 0.288 139 Y C 2.251 178.054 175.900 -0.161 0.000 1.146 139 Y CA 2.748 60.669 58.100 -0.297 0.000 1.164 139 Y CB -1.057 37.353 38.460 -0.083 0.000 0.982 139 Y HN 0.067 nan 8.280 nan 0.000 0.515 140 N N -0.689 118.064 118.700 0.089 0.000 2.244 140 N HA -0.182 4.557 4.740 -0.001 0.000 0.183 140 N C 1.674 177.133 175.510 -0.085 0.000 1.016 140 N CA 1.246 54.297 53.050 0.001 0.000 0.866 140 N CB -0.072 38.473 38.487 0.097 0.000 0.980 140 N HN 0.308 nan 8.380 nan 0.000 0.430 141 Q N -0.437 119.334 119.800 -0.048 0.000 2.096 141 Q HA 0.051 4.391 4.340 -0.001 0.000 0.197 141 Q C 0.509 176.442 176.000 -0.112 0.000 0.964 141 Q CA 1.101 56.875 55.803 -0.049 0.000 0.838 141 Q CB -0.108 28.646 28.738 0.027 0.000 0.906 141 Q HN 0.422 nan 8.270 nan 0.000 0.444 142 T N -1.891 112.546 114.554 -0.195 0.000 3.466 142 T HA 0.304 4.653 4.350 -0.001 0.000 0.297 142 T C -2.283 172.179 174.700 -0.397 0.000 1.640 142 T CA -1.532 60.436 62.100 -0.220 0.000 1.631 142 T CB 1.265 70.059 68.868 -0.123 0.000 0.928 142 T HN -0.052 nan 8.240 nan 0.000 0.688 143 P HA -0.050 nan 4.420 nan 0.000 0.217 143 P C 0.904 177.938 177.300 -0.443 0.000 1.150 143 P CA 1.051 63.752 63.100 -0.666 0.000 0.832 143 P CB 0.300 31.585 31.700 -0.693 0.000 0.787 144 D N -0.351 119.886 120.400 -0.271 0.000 2.117 144 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 144 D C 2.208 178.410 176.300 -0.164 0.000 0.987 144 D CA 1.013 54.903 54.000 -0.183 0.000 0.829 144 D CB -0.491 40.232 40.800 -0.129 0.000 0.961 144 D HN 0.209 nan 8.370 nan 0.000 0.460 145 R N 0.832 121.241 120.500 -0.151 0.000 2.066 145 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 145 R C 2.170 178.410 176.300 -0.099 0.000 1.131 145 R CA 1.427 57.484 56.100 -0.072 0.000 0.955 145 R CB -0.241 30.069 30.300 0.017 0.000 0.851 145 R HN 0.065 nan 8.270 nan 0.000 0.432 146 A N 1.540 124.138 122.820 -0.370 0.000 1.917 146 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 146 A C 2.090 179.581 177.584 -0.156 0.000 1.182 146 A CA 1.858 53.495 52.037 -0.667 0.000 0.633 146 A CB -0.481 17.737 19.000 -1.303 0.000 0.819 146 A HN 0.406 nan 8.150 nan 0.000 0.448 147 K N -0.830 119.509 120.400 -0.102 0.000 2.063 147 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 147 K C 2.372 178.987 176.600 0.026 0.000 1.048 147 K CA 1.544 57.856 56.287 0.041 0.000 0.928 147 K CB -0.189 32.303 32.500 -0.013 0.000 0.713 147 K HN 0.431 nan 8.250 nan 0.000 0.442 148 R N 0.240 120.713 120.500 -0.044 0.000 2.073 148 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 148 R C 2.302 178.649 176.300 0.078 0.000 1.134 148 R CA 1.376 57.409 56.100 -0.112 0.000 0.952 148 R CB -0.447 29.626 30.300 -0.379 0.000 0.850 148 R HN 0.031 nan 8.270 nan 0.000 0.433 149 V N 1.398 121.436 119.914 0.207 0.000 2.358 149 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 149 V C 2.290 178.551 176.094 0.279 0.000 1.047 149 V CA 1.652 64.118 62.300 0.277 0.000 1.035 149 V CB -0.390 31.721 31.823 0.481 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N 0.142 120.941 120.570 0.381 0.000 2.163 150 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 150 I C 2.530 178.800 176.117 0.255 0.000 1.085 150 I CA 1.974 63.517 61.300 0.405 0.000 1.347 150 I CB -0.580 37.617 38.000 0.328 0.000 1.044 150 I HN 0.313 nan 8.210 nan 0.000 0.408 151 T N -0.246 114.395 114.554 0.145 0.000 2.833 151 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 151 T C 1.844 176.559 174.700 0.026 0.000 1.054 151 T CA 1.819 63.965 62.100 0.076 0.000 1.135 151 T CB -0.318 68.572 68.868 0.036 0.000 0.869 151 T HN 0.387 nan 8.240 nan 0.000 0.466 152 T N 1.387 115.944 114.554 0.006 0.000 2.777 152 T HA 0.023 4.372 4.350 -0.001 0.000 0.266 152 T C 1.554 176.121 174.700 -0.221 0.000 1.040 152 T CA 0.977 62.989 62.100 -0.147 0.000 1.141 152 T CB -0.465 68.298 68.868 -0.176 0.000 0.868 152 T HN 0.405 nan 8.240 nan 0.000 0.444 153 F N 0.836 120.736 119.950 -0.085 0.000 2.259 153 F HA 0.078 4.605 4.527 -0.001 0.000 0.298 153 F C 2.756 178.440 175.800 -0.193 0.000 1.088 153 F CA 0.564 58.486 58.000 -0.129 0.000 1.358 153 F CB -0.042 38.984 39.000 0.044 0.000 1.040 153 F HN -0.053 nan 8.300 nan 0.000 0.505 154 R N 0.176 120.750 120.500 0.123 0.000 2.066 154 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 154 R C 2.214 178.451 176.300 -0.105 0.000 1.131 154 R CA 2.101 58.246 56.100 0.075 0.000 0.955 154 R CB -0.440 29.927 30.300 0.113 0.000 0.851 154 R HN 0.335 nan 8.270 nan 0.000 0.432 155 T N -4.452 110.014 114.554 -0.147 0.000 3.037 155 T HA 0.190 4.539 4.350 -0.001 0.000 0.252 155 T C 1.242 175.762 174.700 -0.300 0.000 1.073 155 T CA 0.574 62.564 62.100 -0.183 0.000 1.091 155 T CB 0.716 69.526 68.868 -0.097 0.000 0.935 155 T HN 0.412 nan 8.240 nan 0.000 0.488 156 G N 1.650 110.217 108.800 -0.388 0.000 2.147 156 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.244 156 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.244 156 G C 0.228 174.894 174.900 -0.391 0.000 1.005 156 G CA 0.833 45.666 45.100 -0.444 0.000 0.713 156 G HN 1.299 nan 8.290 nan 0.000 0.515 157 T N -4.724 109.624 114.554 -0.343 0.000 2.831 157 T HA 0.599 4.948 4.350 -0.001 0.000 0.287 157 T C 0.211 174.742 174.700 -0.281 0.000 1.070 157 T CA -0.489 61.438 62.100 -0.289 0.000 1.010 157 T CB 1.283 70.092 68.868 -0.098 0.000 1.264 157 T HN 0.345 nan 8.240 nan 0.000 0.532 158 W N 0.379 121.682 121.300 0.005 0.000 3.194 158 W HA 0.272 4.931 4.660 -0.001 0.000 0.408 158 W C 0.807 177.386 176.519 0.100 0.000 1.072 158 W CA -0.605 56.781 57.345 0.068 0.000 1.953 158 W CB 0.189 29.670 29.460 0.035 0.000 1.091 158 W HN 0.727 nan 8.180 nan 0.000 0.699 159 D N 0.892 121.424 120.400 0.220 0.000 2.158 159 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 159 D C 2.236 178.604 176.300 0.114 0.000 0.995 159 D CA 1.723 55.807 54.000 0.141 0.000 0.846 159 D CB -0.509 40.331 40.800 0.066 0.000 0.941 159 D HN 0.197 nan 8.370 nan 0.000 0.456 160 A N -0.632 122.245 122.820 0.096 0.000 2.121 160 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 160 A C 1.333 178.777 177.584 -0.233 0.000 1.154 160 A CA 0.953 52.940 52.037 -0.085 0.000 0.679 160 A CB -0.525 18.378 19.000 -0.161 0.000 0.795 160 A HN 0.309 nan 8.150 nan 0.000 0.458 161 Y N -1.461 118.907 120.300 0.113 0.000 2.445 161 Y HA 0.222 4.771 4.550 -0.002 0.000 0.247 161 Y C 1.811 177.734 175.900 0.039 0.000 1.129 161 Y CA 0.143 58.289 58.100 0.078 0.000 1.251 161 Y CB 0.408 38.930 38.460 0.102 0.000 1.176 161 Y HN 0.133 nan 8.280 nan 0.000 0.522 162 K N 0.126 120.631 120.400 0.174 0.000 2.486 162 K HA -0.044 4.275 4.320 -0.001 0.000 0.194 162 K C 1.072 177.704 176.600 0.054 0.000 1.033 162 K CA 0.391 56.740 56.287 0.103 0.000 1.004 162 K CB 0.088 32.652 32.500 0.106 0.000 0.798 162 K HN 0.232 nan 8.250 nan 0.000 0.495 163 N N 0.251 118.977 118.700 0.042 0.000 2.083 163 N HA -0.056 4.683 4.740 -0.001 0.000 0.190 163 N C 0.332 175.849 175.510 0.011 0.000 1.047 163 N CA 0.771 53.829 53.050 0.013 0.000 0.845 163 N CB -0.083 38.395 38.487 -0.015 0.000 1.025 163 N HN -0.074 nan 8.380 nan 0.000 0.428 164 L N 0.000 121.233 121.223 0.017 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.021 0.000 0.813 164 L CB 0.000 42.081 42.059 0.037 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502