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 226l_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 VNGAKSRWYN 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 0.000 175.804 176.300 -0.826 0.000 1.140 1 M CA 0.000 54.802 55.300 -0.831 0.000 0.988 1 M CB 0.000 31.666 32.600 -1.557 0.000 1.302 2 N N 2.899 121.230 118.700 -0.616 0.000 2.697 2 N HA 0.519 5.258 4.740 -0.001 0.000 0.272 2 N C 0.004 175.365 175.510 -0.250 0.000 1.381 2 N CA -0.894 51.982 53.050 -0.291 0.000 0.797 2 N CB 0.526 38.975 38.487 -0.064 0.000 1.523 2 N HN 0.604 nan 8.380 nan 0.000 0.518 3 I N -0.219 120.304 120.570 -0.079 0.000 2.194 3 I HA -0.079 4.090 4.170 -0.001 0.000 0.246 3 I C 1.198 177.142 176.117 -0.288 0.000 1.093 3 I CA 1.437 62.631 61.300 -0.176 0.000 1.355 3 I CB -0.568 37.290 38.000 -0.235 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.937 120.781 119.950 -0.177 0.000 2.102 4 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 4 F C 2.514 178.324 175.800 0.017 0.000 1.105 4 F CA 1.918 59.829 58.000 -0.149 0.000 1.239 4 F CB -0.844 38.028 39.000 -0.214 0.000 0.991 4 F HN 0.112 nan 8.300 nan 0.000 0.474 5 E N -0.295 119.963 120.200 0.097 0.000 2.150 5 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 5 E C 2.175 178.728 176.600 -0.078 0.000 0.985 5 E CA 1.059 57.459 56.400 0.001 0.000 0.814 5 E CB -0.243 29.385 29.700 -0.120 0.000 0.752 5 E HN 0.426 nan 8.360 nan 0.000 0.466 6 M N 0.437 119.913 119.600 -0.207 0.000 2.099 6 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 6 M C 1.972 178.206 176.300 -0.110 0.000 1.067 6 M CA 1.451 56.552 55.300 -0.331 0.000 1.124 6 M CB 0.093 32.459 32.600 -0.391 0.000 1.353 6 M HN 0.134 nan 8.290 nan 0.000 0.410 7 L N -0.318 120.869 121.223 -0.060 0.000 2.217 7 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 7 L C 2.532 179.387 176.870 -0.025 0.000 1.107 7 L CA 0.864 55.674 54.840 -0.051 0.000 0.783 7 L CB -0.510 41.436 42.059 -0.188 0.000 0.919 7 L HN 0.317 nan 8.230 nan 0.000 0.442 8 R N 0.736 121.264 120.500 0.047 0.000 2.148 8 R HA -0.092 4.247 4.340 -0.001 0.000 0.227 8 R C 1.962 178.263 176.300 0.002 0.000 1.103 8 R CA 1.435 57.515 56.100 -0.033 0.000 0.983 8 R CB -0.368 29.966 30.300 0.057 0.000 0.874 8 R HN 0.282 nan 8.270 nan 0.000 0.451 9 I N 0.268 120.872 120.570 0.057 0.000 2.406 9 I HA -0.158 4.012 4.170 -0.001 0.000 0.249 9 I C 1.185 177.363 176.117 0.103 0.000 1.122 9 I CA 1.144 62.502 61.300 0.097 0.000 1.431 9 I CB -0.148 37.971 38.000 0.199 0.000 1.087 9 I HN 0.167 nan 8.210 nan 0.000 0.424 10 D N 0.317 120.797 120.400 0.134 0.000 2.234 10 D HA -0.094 4.545 4.640 -0.001 0.000 0.205 10 D C 1.984 178.339 176.300 0.091 0.000 0.962 10 D CA 0.976 55.057 54.000 0.135 0.000 0.855 10 D CB 0.143 41.061 40.800 0.196 0.000 0.951 10 D HN 0.308 nan 8.370 nan 0.000 0.500 11 E N -0.311 119.923 120.200 0.056 0.000 2.399 11 E HA 0.252 4.601 4.350 -0.001 0.000 0.205 11 E C 1.270 177.877 176.600 0.013 0.000 0.906 11 E CA 0.452 56.894 56.400 0.070 0.000 0.998 11 E CB 1.127 30.873 29.700 0.077 0.000 1.002 11 E HN 0.153 nan 8.360 nan 0.000 0.501 12 G N 1.718 110.497 108.800 -0.035 0.000 2.782 12 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.228 12 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.228 12 G C -1.024 173.824 174.900 -0.087 0.000 1.372 12 G CA -0.155 44.906 45.100 -0.066 0.000 0.862 12 G HN 0.153 nan 8.290 nan 0.000 0.547 13 L N -0.102 121.068 121.223 -0.089 0.000 2.409 13 L HA 0.912 5.251 4.340 -0.001 0.000 0.272 13 L C -0.130 176.696 176.870 -0.073 0.000 0.980 13 L CA -0.805 53.995 54.840 -0.067 0.000 0.826 13 L CB 1.780 43.809 42.059 -0.051 0.000 1.268 13 L HN 0.814 nan 8.230 nan 0.000 0.407 14 R N 5.750 126.232 120.500 -0.029 0.000 2.538 14 R HA 0.451 4.790 4.340 -0.001 0.000 0.292 14 R C -0.252 176.099 176.300 0.085 0.000 1.008 14 R CA -0.657 55.429 56.100 -0.022 0.000 0.896 14 R CB 1.764 31.949 30.300 -0.192 0.000 1.187 14 R HN 0.726 nan 8.270 nan 0.000 0.440 15 L N 1.460 122.719 121.223 0.060 0.000 2.611 15 L HA 0.206 4.545 4.340 -0.001 0.000 0.229 15 L C 0.345 177.267 176.870 0.087 0.000 1.137 15 L CA 0.369 55.250 54.840 0.069 0.000 0.901 15 L CB -0.209 41.874 42.059 0.040 0.000 1.098 15 L HN 0.332 nan 8.230 nan 0.000 0.456 16 K N 0.677 121.151 120.400 0.124 0.000 2.422 16 K HA 0.444 4.763 4.320 -0.001 0.000 0.251 16 K C -0.271 176.457 176.600 0.213 0.000 0.933 16 K CA -0.595 55.769 56.287 0.129 0.000 0.798 16 K CB 1.694 34.251 32.500 0.094 0.000 1.238 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 5.016 125.683 120.570 0.161 0.000 2.948 17 I HA -0.080 4.090 4.170 -0.001 0.000 0.303 17 I C -0.049 176.233 176.117 0.276 0.000 1.224 17 I CA 0.784 62.185 61.300 0.167 0.000 1.442 17 I CB -0.192 37.860 38.000 0.086 0.000 1.328 17 I HN 0.697 nan 8.210 nan 0.000 0.578 18 Y N 4.022 124.427 120.300 0.176 0.000 2.728 18 Y HA 0.634 5.184 4.550 -0.001 0.000 0.330 18 Y C -1.359 174.618 175.900 0.128 0.000 1.234 18 Y CA -1.539 56.644 58.100 0.138 0.000 1.070 18 Y CB 1.026 39.533 38.460 0.078 0.000 1.300 18 Y HN 0.267 nan 8.280 nan 0.000 0.467 19 K N 1.938 122.440 120.400 0.170 0.000 2.182 19 K HA 0.254 4.573 4.320 -0.001 0.000 0.262 19 K C -1.047 175.599 176.600 0.076 0.000 0.957 19 K CA -0.889 55.356 56.287 -0.070 0.000 0.842 19 K CB 1.418 33.825 32.500 -0.155 0.000 1.099 19 K HN 0.834 nan 8.250 nan 0.000 0.438 20 D N 0.277 120.632 120.400 -0.074 0.000 2.414 20 D HA -0.085 4.554 4.640 -0.001 0.000 0.259 20 D C 1.116 177.418 176.300 0.003 0.000 1.269 20 D CA -0.178 53.850 54.000 0.047 0.000 1.028 20 D CB 0.198 41.011 40.800 0.022 0.000 1.093 20 D HN 0.545 nan 8.370 nan 0.000 0.545 21 T N -3.264 111.300 114.554 0.016 0.000 3.072 21 T HA -0.053 4.296 4.350 -0.001 0.000 0.266 21 T C 0.825 175.457 174.700 -0.113 0.000 1.127 21 T CA 0.619 62.703 62.100 -0.026 0.000 1.107 21 T CB -0.210 68.660 68.868 0.004 0.000 0.910 21 T HN 0.392 nan 8.240 nan 0.000 0.513 22 E N 0.422 120.483 120.200 -0.232 0.000 2.498 22 E HA 0.281 4.630 4.350 -0.001 0.000 0.203 22 E C 1.470 177.680 176.600 -0.650 0.000 1.013 22 E CA 0.439 56.580 56.400 -0.432 0.000 0.927 22 E CB 0.494 29.839 29.700 -0.592 0.000 1.012 22 E HN 0.679 nan 8.360 nan 0.000 0.482 23 G N 1.297 109.826 108.800 -0.453 0.000 2.157 23 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 23 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 23 G C -0.185 174.468 174.900 -0.412 0.000 0.979 23 G CA 0.061 44.922 45.100 -0.398 0.000 0.650 23 G HN 0.149 nan 8.290 nan 0.000 0.529 24 Y N -0.407 119.769 120.300 -0.206 0.000 2.320 24 Y HA 0.647 5.196 4.550 -0.002 0.000 0.324 24 Y C 0.693 176.420 175.900 -0.289 0.000 1.190 24 Y CA -2.055 55.903 58.100 -0.237 0.000 1.215 24 Y CB 0.379 38.769 38.460 -0.117 0.000 1.221 24 Y HN 0.130 nan 8.280 nan 0.000 0.486 25 Y N 1.283 121.626 120.300 0.071 0.000 2.496 25 Y HA 0.292 4.841 4.550 -0.002 0.000 0.334 25 Y C 0.531 176.335 175.900 -0.159 0.000 1.080 25 Y CA 0.042 58.102 58.100 -0.067 0.000 1.355 25 Y CB 0.242 38.686 38.460 -0.026 0.000 1.193 25 Y HN 0.548 nan 8.280 nan 0.000 0.523 26 T N 4.551 118.976 114.554 -0.215 0.000 2.883 26 T HA 0.726 5.076 4.350 -0.001 0.000 0.296 26 T C -1.227 173.252 174.700 -0.368 0.000 1.117 26 T CA -0.717 61.158 62.100 -0.375 0.000 1.006 26 T CB 2.139 70.606 68.868 -0.670 0.000 1.191 26 T HN 0.484 nan 8.240 nan 0.000 0.508 27 I N -0.538 120.007 120.570 -0.042 0.000 3.093 27 I HA 0.570 4.739 4.170 -0.001 0.000 0.308 27 I C 0.661 176.951 176.117 0.289 0.000 1.303 27 I CA 0.293 61.709 61.300 0.192 0.000 0.975 27 I CB 1.653 39.742 38.000 0.149 0.000 1.286 27 I HN 0.905 nan 8.210 nan 0.000 0.459 28 G N 4.317 113.274 108.800 0.261 0.000 2.591 28 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.298 28 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.298 28 G C -0.007 174.981 174.900 0.147 0.000 1.195 28 G CA 0.502 45.701 45.100 0.164 0.000 0.989 28 G HN 0.745 nan 8.290 nan 0.000 0.551 29 I N 2.564 123.169 120.570 0.057 0.000 2.325 29 I HA 0.482 4.652 4.170 -0.001 0.000 0.285 29 I C 1.422 177.630 176.117 0.151 0.000 1.128 29 I CA 0.833 62.073 61.300 -0.101 0.000 1.261 29 I CB 0.208 37.778 38.000 -0.715 0.000 1.529 29 I HN 1.731 nan 8.210 nan 0.000 0.557 30 G N 2.453 111.418 108.800 0.274 0.000 2.198 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G C 0.197 175.220 174.900 0.205 0.000 1.025 30 G CA 0.005 45.305 45.100 0.334 0.000 0.769 30 G HN 0.724 nan 8.290 nan 0.000 0.507 31 H N -0.213 118.922 119.070 0.109 0.000 3.067 31 H HA 0.502 5.057 4.556 -0.001 0.000 0.265 31 H C 0.798 176.111 175.328 -0.024 0.000 1.234 31 H CA -0.789 55.274 56.048 0.024 0.000 1.452 31 H CB 0.167 29.971 29.762 0.070 0.000 1.527 31 H HN 0.382 nan 8.280 nan 0.000 0.486 32 L N 5.364 126.377 121.223 -0.351 0.000 2.559 32 L HA -0.006 4.333 4.340 -0.001 0.000 0.274 32 L C -0.097 176.586 176.870 -0.312 0.000 1.205 32 L CA 0.618 55.301 54.840 -0.262 0.000 0.907 32 L CB 0.216 42.142 42.059 -0.223 0.000 1.153 32 L HN 0.843 nan 8.230 nan 0.000 0.490 33 L N 3.154 124.306 121.223 -0.119 0.000 2.221 33 L HA 0.249 4.588 4.340 -0.001 0.000 0.202 33 L C 0.827 177.663 176.870 -0.057 0.000 1.074 33 L CA 0.712 55.522 54.840 -0.051 0.000 0.795 33 L CB -0.037 42.045 42.059 0.038 0.000 0.960 33 L HN 0.794 nan 8.230 nan 0.000 0.458 34 T N -1.570 112.963 114.554 -0.034 0.000 2.957 34 T HA 0.214 4.563 4.350 -0.001 0.000 0.336 34 T C -0.402 174.230 174.700 -0.113 0.000 1.462 34 T CA -0.660 61.406 62.100 -0.058 0.000 1.073 34 T CB 1.445 70.312 68.868 -0.002 0.000 1.319 34 T HN -0.005 nan 8.240 nan 0.000 0.485 35 K N 1.416 121.657 120.400 -0.264 0.000 2.404 35 K HA 0.176 4.495 4.320 -0.001 0.000 0.194 35 K C 0.919 177.445 176.600 -0.124 0.000 1.023 35 K CA -0.122 55.859 56.287 -0.510 0.000 1.094 35 K CB 0.393 32.478 32.500 -0.691 0.000 0.841 35 K HN 0.489 nan 8.250 nan 0.000 0.523 36 S N 1.853 117.553 115.700 0.001 0.000 2.565 36 S HA 0.153 4.623 4.470 -0.001 0.000 0.276 36 S C -1.815 172.906 174.600 0.202 0.000 1.326 36 S CA -1.294 56.951 58.200 0.074 0.000 1.045 36 S CB 0.939 64.164 63.200 0.042 0.000 0.918 36 S HN -0.113 nan 8.310 nan 0.000 0.505 37 P HA 0.074 nan 4.420 nan 0.000 0.237 37 P C 0.129 177.618 177.300 0.314 0.000 1.178 37 P CA 0.387 63.629 63.100 0.237 0.000 0.766 37 P CB -0.029 31.752 31.700 0.134 0.000 0.876 38 S N 0.242 116.047 115.700 0.176 0.000 2.452 38 S HA 0.176 4.645 4.470 -0.001 0.000 0.284 38 S C 1.056 175.566 174.600 -0.150 0.000 1.171 38 S CA -0.695 57.538 58.200 0.055 0.000 1.064 38 S CB 0.119 63.326 63.200 0.011 0.000 0.967 38 S HN -0.133 nan 8.310 nan 0.000 0.484 39 L N 5.891 126.966 121.223 -0.247 0.000 2.187 39 L HA -0.022 4.317 4.340 -0.001 0.000 0.213 39 L C 1.753 178.430 176.870 -0.322 0.000 1.100 39 L CA 1.808 56.323 54.840 -0.541 0.000 0.765 39 L CB -0.584 41.311 42.059 -0.274 0.000 0.904 39 L HN 0.685 nan 8.230 nan 0.000 0.437 40 N N -0.302 118.296 118.700 -0.169 0.000 2.333 40 N HA -0.010 4.729 4.740 -0.001 0.000 0.178 40 N C 1.828 177.274 175.510 -0.106 0.000 1.018 40 N CA 1.154 54.136 53.050 -0.113 0.000 0.882 40 N CB -0.142 38.308 38.487 -0.062 0.000 0.984 40 N HN 0.483 nan 8.380 nan 0.000 0.434 41 A N 1.351 124.111 122.820 -0.100 0.000 1.933 41 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 41 A C 2.379 179.905 177.584 -0.096 0.000 1.175 41 A CA 1.831 53.826 52.037 -0.070 0.000 0.628 41 A CB -0.649 18.330 19.000 -0.034 0.000 0.814 41 A HN 0.302 nan 8.150 nan 0.000 0.444 42 A N -0.281 122.426 122.820 -0.188 0.000 1.902 42 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 42 A C 2.093 179.594 177.584 -0.140 0.000 1.181 42 A CA 1.856 53.771 52.037 -0.205 0.000 0.623 42 A CB -0.392 18.320 19.000 -0.481 0.000 0.818 42 A HN 0.523 nan 8.150 nan 0.000 0.443 43 K N -0.412 119.900 120.400 -0.147 0.000 2.211 43 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 43 K C 2.380 178.951 176.600 -0.049 0.000 1.050 43 K CA 1.119 57.355 56.287 -0.085 0.000 0.945 43 K CB -0.105 32.348 32.500 -0.079 0.000 0.732 43 K HN 0.468 nan 8.250 nan 0.000 0.451 44 S N 0.869 116.539 115.700 -0.049 0.000 2.345 44 S HA -0.130 4.339 4.470 -0.001 0.000 0.219 44 S C 1.795 176.384 174.600 -0.017 0.000 1.031 44 S CA 1.027 59.208 58.200 -0.030 0.000 0.984 44 S CB -0.077 63.103 63.200 -0.034 0.000 0.874 44 S HN 0.161 nan 8.310 nan 0.000 0.451 45 E N 1.054 121.244 120.200 -0.017 0.000 2.130 45 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 45 E C 2.057 178.671 176.600 0.022 0.000 0.998 45 E CA 0.946 57.348 56.400 0.003 0.000 0.806 45 E CB -0.699 29.002 29.700 0.002 0.000 0.738 45 E HN 0.492 nan 8.360 nan 0.000 0.459 46 L N 1.646 122.877 121.223 0.014 0.000 2.046 46 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 46 L C 1.469 178.346 176.870 0.012 0.000 1.077 46 L CA 1.916 56.770 54.840 0.023 0.000 0.747 46 L CB -0.374 41.694 42.059 0.014 0.000 0.896 46 L HN -0.075 nan 8.230 nan 0.000 0.432 47 D N -0.617 119.784 120.400 0.002 0.000 2.183 47 D HA -0.177 4.463 4.640 -0.001 0.000 0.203 47 D C 2.061 178.362 176.300 0.003 0.000 0.969 47 D CA 1.004 55.005 54.000 0.000 0.000 0.842 47 D CB -0.023 40.774 40.800 -0.004 0.000 0.957 47 D HN 0.411 nan 8.370 nan 0.000 0.484 48 K N 0.980 121.383 120.400 0.005 0.000 2.063 48 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 48 K C 1.962 178.569 176.600 0.012 0.000 1.048 48 K CA 1.338 57.630 56.287 0.008 0.000 0.928 48 K CB 0.009 32.515 32.500 0.009 0.000 0.713 48 K HN 0.007 nan 8.250 nan 0.000 0.442 49 A N 0.687 123.519 122.820 0.020 0.000 1.968 49 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 49 A C 1.861 179.439 177.584 -0.010 0.000 1.169 49 A CA 1.018 53.064 52.037 0.015 0.000 0.638 49 A CB -0.174 18.849 19.000 0.038 0.000 0.812 49 A HN 0.294 nan 8.150 nan 0.000 0.446 50 I N -1.984 118.582 120.570 -0.008 0.000 3.265 50 I HA 0.166 4.335 4.170 -0.001 0.000 0.282 50 I C 1.725 177.840 176.117 -0.004 0.000 1.207 50 I CA 1.324 62.618 61.300 -0.010 0.000 1.449 50 I CB -1.069 36.926 38.000 -0.007 0.000 1.121 50 I HN 0.497 nan 8.210 nan 0.000 0.442 51 G N 2.817 111.617 108.800 -0.001 0.000 2.132 51 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.228 51 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.228 51 G C 0.380 175.280 174.900 0.000 0.000 1.000 51 G CA 0.420 45.520 45.100 0.000 0.000 0.693 51 G HN 0.577 nan 8.290 nan 0.000 0.515 52 R N -1.707 118.793 120.500 -0.000 0.000 2.747 52 R HA 0.529 4.868 4.340 -0.001 0.000 0.272 52 R C -1.313 174.987 176.300 -0.000 0.000 1.032 52 R CA -0.922 55.178 56.100 0.000 0.000 0.896 52 R CB 0.202 30.503 30.300 0.001 0.000 1.253 52 R HN 0.006 nan 8.270 nan 0.000 0.461 53 N N 0.035 118.734 118.700 -0.001 0.000 2.401 53 N HA 0.213 4.953 4.740 -0.001 0.000 0.255 53 N C -0.251 175.259 175.510 0.000 0.000 1.110 53 N CA -0.209 52.840 53.050 -0.002 0.000 0.949 53 N CB 0.862 39.347 38.487 -0.002 0.000 1.110 53 N HN 0.517 nan 8.380 nan 0.000 0.490 54 C N 1.496 120.796 119.300 -0.000 0.000 2.700 54 C HA 0.276 4.735 4.460 -0.001 0.000 0.297 54 C C 0.716 175.708 174.990 0.004 0.000 1.293 54 C CA -0.311 58.709 59.018 0.004 0.000 1.756 54 C CB -1.268 26.476 27.740 0.006 0.000 2.210 54 C HN 0.929 nan 8.230 nan 0.000 0.553 55 N N 0.466 119.165 118.700 -0.002 0.000 2.671 55 N HA -0.126 4.613 4.740 -0.001 0.000 0.261 55 N C 0.749 176.260 175.510 0.002 0.000 1.053 55 N CA 1.166 54.214 53.050 -0.003 0.000 0.732 55 N CB -1.246 37.240 38.487 -0.001 0.000 0.887 55 N HN 0.872 nan 8.380 nan 0.000 0.546 56 G N -1.521 107.278 108.800 -0.002 0.000 2.225 56 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.272 56 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.272 56 G C 0.048 174.967 174.900 0.031 0.000 0.996 56 G CA 0.781 45.886 45.100 0.008 0.000 0.710 56 G HN 0.929 nan 8.290 nan 0.000 0.522 57 V N 0.925 120.855 119.914 0.028 0.000 2.760 57 V HA 0.781 4.900 4.120 -0.001 0.000 0.309 57 V C 0.297 176.409 176.094 0.031 0.000 1.077 57 V CA -0.405 61.916 62.300 0.036 0.000 0.910 57 V CB 2.037 33.877 31.823 0.029 0.000 1.008 57 V HN 0.683 nan 8.190 nan 0.000 0.424 58 I N 0.615 121.208 120.570 0.037 0.000 3.145 58 I HA 0.873 5.042 4.170 -0.001 0.000 0.313 58 I C 0.187 176.322 176.117 0.029 0.000 1.122 58 I CA -0.694 60.624 61.300 0.030 0.000 0.987 58 I CB 2.470 40.489 38.000 0.032 0.000 1.236 58 I HN 0.651 nan 8.210 nan 0.000 0.453 59 T N -1.234 113.334 114.554 0.023 0.000 2.847 59 T HA 0.317 4.666 4.350 -0.001 0.000 0.279 59 T C 0.750 175.465 174.700 0.025 0.000 0.984 59 T CA -0.486 61.626 62.100 0.021 0.000 0.988 59 T CB 1.672 70.549 68.868 0.015 0.000 1.040 59 T HN 0.858 nan 8.240 nan 0.000 0.528 60 K N 0.064 120.478 120.400 0.023 0.000 2.057 60 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 60 K C 1.548 178.168 176.600 0.034 0.000 1.049 60 K CA 1.874 58.177 56.287 0.027 0.000 0.931 60 K CB -0.363 32.149 32.500 0.020 0.000 0.714 60 K HN 0.622 nan 8.250 nan 0.000 0.440 61 D N 0.690 121.106 120.400 0.026 0.000 2.092 61 D HA -0.163 4.476 4.640 -0.001 0.000 0.193 61 D C 1.737 178.055 176.300 0.031 0.000 0.994 61 D CA 1.401 55.416 54.000 0.025 0.000 0.828 61 D CB -0.102 40.706 40.800 0.014 0.000 0.963 61 D HN 0.339 nan 8.370 nan 0.000 0.450 62 E N 0.296 120.511 120.200 0.026 0.000 2.077 62 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 62 E C 2.078 178.697 176.600 0.032 0.000 0.989 62 E CA 0.999 57.412 56.400 0.021 0.000 0.800 62 E CB -0.097 29.610 29.700 0.012 0.000 0.746 62 E HN 0.224 nan 8.360 nan 0.000 0.452 63 A N 1.241 124.089 122.820 0.047 0.000 1.933 63 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 63 A C 1.901 179.564 177.584 0.130 0.000 1.175 63 A CA 1.416 53.494 52.037 0.068 0.000 0.628 63 A CB -0.301 18.736 19.000 0.061 0.000 0.814 63 A HN 0.141 nan 8.150 nan 0.000 0.444 64 E N -0.737 119.543 120.200 0.134 0.000 2.152 64 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 64 E C 2.018 178.730 176.600 0.187 0.000 0.983 64 E CA 1.131 57.656 56.400 0.207 0.000 0.818 64 E CB -0.025 29.754 29.700 0.132 0.000 0.758 64 E HN 0.648 nan 8.360 nan 0.000 0.467 65 K N 0.791 121.254 120.400 0.106 0.000 2.025 65 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 65 K C 1.966 178.622 176.600 0.094 0.000 1.049 65 K CA 0.886 57.218 56.287 0.075 0.000 0.933 65 K CB 0.000 32.520 32.500 0.034 0.000 0.714 65 K HN 0.059 nan 8.250 nan 0.000 0.438 66 L N 0.180 121.446 121.223 0.072 0.000 2.083 66 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 66 L C 2.399 179.409 176.870 0.234 0.000 1.083 66 L CA 0.882 55.734 54.840 0.020 0.000 0.752 66 L CB -0.495 41.458 42.059 -0.177 0.000 0.899 66 L HN 0.239 nan 8.230 nan 0.000 0.433 67 F N 1.617 121.655 119.950 0.147 0.000 2.075 67 F HA -0.192 4.334 4.527 -0.001 0.000 0.297 67 F C 2.437 178.421 175.800 0.306 0.000 1.113 67 F CA 1.415 59.574 58.000 0.265 0.000 1.218 67 F CB -0.672 38.475 39.000 0.245 0.000 0.984 67 F HN 0.108 nan 8.300 nan 0.000 0.472 68 N N 0.702 119.564 118.700 0.270 0.000 2.094 68 N HA -0.230 4.510 4.740 -0.001 0.000 0.191 68 N C 1.834 177.443 175.510 0.165 0.000 1.023 68 N CA 1.782 54.946 53.050 0.189 0.000 0.857 68 N CB -0.628 37.910 38.487 0.083 0.000 1.013 68 N HN 0.534 nan 8.380 nan 0.000 0.426 69 Q N 0.261 120.156 119.800 0.158 0.000 2.050 69 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 69 Q C 1.177 177.272 176.000 0.158 0.000 0.980 69 Q CA 1.241 57.122 55.803 0.130 0.000 0.840 69 Q CB -0.067 28.730 28.738 0.099 0.000 0.898 69 Q HN 0.364 nan 8.270 nan 0.000 0.424 70 D N 0.027 120.576 120.400 0.248 0.000 2.144 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 70 D C 1.991 178.459 176.300 0.281 0.000 0.984 70 D CA 0.863 55.030 54.000 0.278 0.000 0.834 70 D CB -0.148 40.895 40.800 0.404 0.000 0.955 70 D HN 0.054 nan 8.370 nan 0.000 0.465 71 V N 0.992 121.035 119.914 0.214 0.000 2.307 71 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 71 V C 2.141 178.243 176.094 0.012 0.000 1.045 71 V CA 1.847 64.148 62.300 0.001 0.000 1.024 71 V CB -0.492 31.034 31.823 -0.494 0.000 0.651 71 V HN 0.087 nan 8.190 nan 0.000 0.449 72 D N 0.326 120.755 120.400 0.047 0.000 2.104 72 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 72 D C 2.116 178.432 176.300 0.026 0.000 0.994 72 D CA 1.611 55.635 54.000 0.039 0.000 0.830 72 D CB -0.169 40.666 40.800 0.058 0.000 0.959 72 D HN 0.362 nan 8.370 nan 0.000 0.452 73 A N 0.413 123.260 122.820 0.046 0.000 1.902 73 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 73 A C 2.364 179.954 177.584 0.011 0.000 1.181 73 A CA 2.253 54.307 52.037 0.028 0.000 0.623 73 A CB -1.102 17.923 19.000 0.041 0.000 0.818 73 A HN 0.332 nan 8.150 nan 0.000 0.443 74 A N -0.482 122.361 122.820 0.037 0.000 1.858 74 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 74 A C 2.248 179.812 177.584 -0.033 0.000 1.190 74 A CA 1.913 53.968 52.037 0.030 0.000 0.617 74 A CB -1.135 17.936 19.000 0.118 0.000 0.827 74 A HN 0.421 nan 8.150 nan 0.000 0.443 75 V N 0.071 119.955 119.914 -0.050 0.000 2.255 75 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 75 V C 2.663 178.671 176.094 -0.143 0.000 1.051 75 V CA 2.425 64.648 62.300 -0.128 0.000 1.018 75 V CB -0.873 30.895 31.823 -0.092 0.000 0.641 75 V HN 0.527 nan 8.190 nan 0.000 0.445 76 R N -0.013 120.441 120.500 -0.077 0.000 2.120 76 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 76 R C 2.445 178.704 176.300 -0.068 0.000 1.123 76 R CA 1.335 57.396 56.100 -0.065 0.000 0.975 76 R CB -0.760 29.521 30.300 -0.032 0.000 0.866 76 R HN 0.618 nan 8.270 nan 0.000 0.446 77 G N 0.980 109.744 108.800 -0.060 0.000 2.418 77 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 77 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 77 G C 1.417 176.273 174.900 -0.074 0.000 1.158 77 G CA 0.482 45.550 45.100 -0.053 0.000 0.771 77 G HN 0.166 nan 8.290 nan 0.000 0.545 78 I N 0.369 120.868 120.570 -0.118 0.000 2.315 78 I HA -0.086 4.084 4.170 -0.001 0.000 0.248 78 I C 2.483 178.509 176.117 -0.152 0.000 1.117 78 I CA 0.669 61.880 61.300 -0.148 0.000 1.404 78 I CB -0.058 37.778 38.000 -0.273 0.000 1.071 78 I HN 0.110 nan 8.210 nan 0.000 0.419 79 L N -0.170 120.944 121.223 -0.182 0.000 2.376 79 L HA -0.087 4.252 4.340 -0.001 0.000 0.219 79 L C 2.255 179.087 176.870 -0.064 0.000 1.133 79 L CA 0.875 55.637 54.840 -0.130 0.000 0.816 79 L CB -0.392 41.592 42.059 -0.127 0.000 0.933 79 L HN 0.144 nan 8.230 nan 0.000 0.449 80 R N -0.706 119.761 120.500 -0.055 0.000 2.312 80 R HA 0.091 4.430 4.340 -0.001 0.000 0.205 80 R C 0.521 176.807 176.300 -0.023 0.000 0.904 80 R CA -0.155 55.926 56.100 -0.031 0.000 1.052 80 R CB 0.189 30.472 30.300 -0.028 0.000 1.014 80 R HN 0.198 nan 8.270 nan 0.000 0.503 81 N N 0.453 119.137 118.700 -0.027 0.000 2.426 81 N HA 0.105 4.844 4.740 -0.001 0.000 0.275 81 N C 0.341 175.848 175.510 -0.005 0.000 1.019 81 N CA 0.079 53.120 53.050 -0.016 0.000 0.941 81 N CB 1.827 40.303 38.487 -0.019 0.000 1.123 81 N HN 0.013 nan 8.380 nan 0.000 0.486 82 A N 4.070 126.889 122.820 -0.001 0.000 2.067 82 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 82 A C 1.894 179.484 177.584 0.010 0.000 1.158 82 A CA 1.333 53.373 52.037 0.005 0.000 0.661 82 A CB 0.030 19.032 19.000 0.004 0.000 0.801 82 A HN 0.719 nan 8.150 nan 0.000 0.452 83 K N -0.751 119.655 120.400 0.010 0.000 2.211 83 K HA 0.289 4.608 4.320 -0.001 0.000 0.201 83 K C 1.668 178.282 176.600 0.023 0.000 1.052 83 K CA 0.493 56.789 56.287 0.015 0.000 0.973 83 K CB -0.073 32.436 32.500 0.014 0.000 0.766 83 K HN 0.441 nan 8.250 nan 0.000 0.466 84 L N 0.381 121.617 121.223 0.022 0.000 2.102 84 L HA 0.003 4.342 4.340 -0.001 0.000 0.202 84 L C 2.360 179.271 176.870 0.068 0.000 1.076 84 L CA 0.818 55.680 54.840 0.037 0.000 0.761 84 L CB -0.349 41.719 42.059 0.014 0.000 0.921 84 L HN 0.105 nan 8.230 nan 0.000 0.444 85 K N 0.736 121.163 120.400 0.044 0.000 2.059 85 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 85 K C -0.568 176.097 176.600 0.108 0.000 1.050 85 K CA 2.019 58.346 56.287 0.066 0.000 0.927 85 K CB -0.841 31.675 32.500 0.027 0.000 0.714 85 K HN 0.172 nan 8.250 nan 0.000 0.447 86 P HA -0.102 nan 4.420 nan 0.000 0.218 86 P C 1.367 178.717 177.300 0.085 0.000 1.149 86 P CA 0.877 64.019 63.100 0.069 0.000 0.817 86 P CB 0.073 31.797 31.700 0.041 0.000 0.785 87 V N -1.352 118.619 119.914 0.096 0.000 2.323 87 V HA -0.249 3.870 4.120 -0.001 0.000 0.244 87 V C 2.339 178.522 176.094 0.147 0.000 1.041 87 V CA 1.565 63.925 62.300 0.100 0.000 1.025 87 V CB -1.461 30.410 31.823 0.080 0.000 0.656 87 V HN 0.006 nan 8.190 nan 0.000 0.451 88 Y N 1.589 121.917 120.300 0.048 0.000 2.128 88 Y HA -0.287 4.261 4.550 -0.003 0.000 0.284 88 Y C 2.440 178.371 175.900 0.051 0.000 1.154 88 Y CA 2.169 60.301 58.100 0.054 0.000 1.149 88 Y CB -0.323 38.161 38.460 0.039 0.000 0.976 88 Y HN 0.313 nan 8.280 nan 0.000 0.505 89 D N -0.787 119.728 120.400 0.192 0.000 2.149 89 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 89 D C 2.368 178.690 176.300 0.036 0.000 0.990 89 D CA 1.720 55.782 54.000 0.103 0.000 0.839 89 D CB -0.560 40.304 40.800 0.106 0.000 0.948 89 D HN 0.488 nan 8.370 nan 0.000 0.460 90 S N -0.522 115.206 115.700 0.046 0.000 2.515 90 S HA -0.010 4.459 4.470 -0.001 0.000 0.231 90 S C 1.003 175.634 174.600 0.050 0.000 0.987 90 S CA -0.019 58.207 58.200 0.044 0.000 0.936 90 S CB -0.198 63.031 63.200 0.049 0.000 0.766 90 S HN 0.097 nan 8.310 nan 0.000 0.528 91 L N 2.283 123.506 121.223 0.001 0.000 2.399 91 L HA 0.451 4.790 4.340 -0.001 0.000 0.265 91 L C 0.238 177.059 176.870 -0.082 0.000 1.089 91 L CA -1.036 53.804 54.840 -0.001 0.000 0.802 91 L CB 0.817 42.859 42.059 -0.028 0.000 1.180 91 L HN 0.303 nan 8.230 nan 0.000 0.454 92 D N 0.461 120.818 120.400 -0.072 0.000 2.384 92 D HA 0.224 4.863 4.640 -0.001 0.000 0.244 92 D C 0.925 177.125 176.300 -0.166 0.000 1.251 92 D CA -0.038 53.898 54.000 -0.107 0.000 0.961 92 D CB 0.881 41.615 40.800 -0.111 0.000 1.116 92 D HN 0.548 nan 8.370 nan 0.000 0.484 93 A N 0.238 122.975 122.820 -0.138 0.000 1.933 93 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 93 A C 2.117 179.594 177.584 -0.178 0.000 1.175 93 A CA 1.478 53.439 52.037 -0.127 0.000 0.628 93 A CB -0.974 18.001 19.000 -0.042 0.000 0.814 93 A HN 0.433 nan 8.150 nan 0.000 0.444 94 V N -0.019 119.723 119.914 -0.287 0.000 2.283 94 V HA -0.233 3.886 4.120 -0.001 0.000 0.243 94 V C 2.561 178.336 176.094 -0.531 0.000 1.039 94 V CA 2.056 64.023 62.300 -0.556 0.000 1.016 94 V CB -0.855 30.502 31.823 -0.777 0.000 0.650 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.083 120.168 120.500 -0.414 0.000 2.127 95 R HA -0.164 4.176 4.340 -0.001 0.000 0.238 95 R C 2.493 178.674 176.300 -0.199 0.000 1.134 95 R CA 1.445 57.358 56.100 -0.312 0.000 0.975 95 R CB -0.416 29.787 30.300 -0.161 0.000 0.865 95 R HN 0.477 nan 8.270 nan 0.000 0.447 96 R N 0.033 120.403 120.500 -0.217 0.000 2.105 96 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 96 R C 2.431 178.701 176.300 -0.049 0.000 1.135 96 R CA 1.596 57.559 56.100 -0.227 0.000 0.967 96 R CB -0.443 29.559 30.300 -0.497 0.000 0.861 96 R HN 0.269 nan 8.270 nan 0.000 0.442 97 C N -0.079 119.149 119.300 -0.119 0.000 2.413 97 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 97 C C 2.896 177.807 174.990 -0.132 0.000 1.265 97 C CA 0.740 59.721 59.018 -0.062 0.000 1.752 97 C CB -0.980 26.761 27.740 0.002 0.000 1.998 97 C HN 0.602 nan 8.230 nan 0.000 0.489 98 A N -0.017 122.598 122.820 -0.342 0.000 1.902 98 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 98 A C 2.027 179.456 177.584 -0.258 0.000 1.181 98 A CA 1.668 53.359 52.037 -0.576 0.000 0.623 98 A CB -0.618 17.439 19.000 -1.572 0.000 0.818 98 A HN 0.489 nan 8.150 nan 0.000 0.443 99 L N -0.155 121.096 121.223 0.046 0.000 2.141 99 L HA -0.014 4.325 4.340 -0.001 0.000 0.209 99 L C 2.152 179.106 176.870 0.140 0.000 1.094 99 L CA 1.433 56.441 54.840 0.280 0.000 0.763 99 L CB -0.358 41.919 42.059 0.363 0.000 0.908 99 L HN 0.437 nan 8.230 nan 0.000 0.437 100 I N -0.536 120.103 120.570 0.116 0.000 2.315 100 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 100 I C 2.316 178.476 176.117 0.071 0.000 1.117 100 I CA 1.090 62.440 61.300 0.083 0.000 1.404 100 I CB -0.556 37.477 38.000 0.055 0.000 1.071 100 I HN 0.415 nan 8.210 nan 0.000 0.419 101 N N 1.601 120.322 118.700 0.035 0.000 2.058 101 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 101 N C 1.978 177.567 175.510 0.133 0.000 1.037 101 N CA 1.769 54.860 53.050 0.068 0.000 0.848 101 N CB -0.108 38.407 38.487 0.047 0.000 1.021 101 N HN 0.259 nan 8.380 nan 0.000 0.422 102 M N 0.048 119.681 119.600 0.054 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 102 M C 2.223 178.492 176.300 -0.053 0.000 1.066 102 M CA 1.182 56.429 55.300 -0.088 0.000 1.107 102 M CB -0.238 32.175 32.600 -0.312 0.000 1.356 102 M HN -0.051 nan 8.290 nan 0.000 0.406 103 V N -0.265 119.656 119.914 0.011 0.000 2.427 103 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 103 V C 2.093 178.237 176.094 0.083 0.000 1.051 103 V CA 1.701 64.012 62.300 0.018 0.000 1.048 103 V CB -0.766 31.067 31.823 0.018 0.000 0.666 103 V HN 0.387 nan 8.190 nan 0.000 0.456 104 F N 0.535 120.484 119.950 -0.001 0.000 2.186 104 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 104 F C 2.487 178.318 175.800 0.050 0.000 1.090 104 F CA 2.228 60.249 58.000 0.034 0.000 1.307 104 F CB -0.062 38.975 39.000 0.061 0.000 1.019 104 F HN 0.115 nan 8.300 nan 0.000 0.489 105 Q N 0.137 120.096 119.800 0.265 0.000 2.033 105 Q HA -0.144 4.195 4.340 -0.001 0.000 0.196 105 Q C 2.008 178.051 176.000 0.072 0.000 0.970 105 Q CA 1.749 57.671 55.803 0.199 0.000 0.828 105 Q CB -0.079 28.826 28.738 0.278 0.000 0.895 105 Q HN 0.599 nan 8.270 nan 0.000 0.440 106 M N -1.666 117.942 119.600 0.014 0.000 2.356 106 M HA 0.370 4.849 4.480 -0.001 0.000 0.262 106 M C 0.320 176.602 176.300 -0.029 0.000 1.097 106 M CA 0.538 55.830 55.300 -0.014 0.000 0.991 106 M CB 1.028 33.590 32.600 -0.062 0.000 1.450 106 M HN 0.143 nan 8.290 nan 0.000 0.495 107 G N 1.980 110.755 108.800 -0.042 0.000 2.785 107 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.685 107 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.685 107 G C -0.066 174.812 174.900 -0.037 0.000 1.480 107 G CA 0.171 45.245 45.100 -0.044 0.000 0.915 107 G HN 0.651 nan 8.290 nan 0.000 0.576 108 E N -0.435 119.746 120.200 -0.031 0.000 2.072 108 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 108 E C 2.589 179.182 176.600 -0.012 0.000 0.985 108 E CA 1.891 58.276 56.400 -0.025 0.000 0.801 108 E CB -0.152 29.533 29.700 -0.025 0.000 0.750 108 E HN 0.646 nan 8.360 nan 0.000 0.452 109 T N -0.262 114.288 114.554 -0.007 0.000 2.708 109 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 109 T C 1.753 176.472 174.700 0.031 0.000 1.037 109 T CA 1.176 63.281 62.100 0.009 0.000 1.146 109 T CB -0.603 68.268 68.868 0.005 0.000 0.865 109 T HN 0.375 nan 8.240 nan 0.000 0.435 110 G N 1.043 109.862 108.800 0.032 0.000 2.418 110 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 110 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 110 G C 1.683 176.655 174.900 0.121 0.000 1.158 110 G CA 0.861 46.009 45.100 0.081 0.000 0.771 110 G HN 0.451 nan 8.290 nan 0.000 0.545 111 V N 1.466 121.369 119.914 -0.019 0.000 2.453 111 V HA -0.031 4.088 4.120 -0.001 0.000 0.247 111 V C 3.241 179.368 176.094 0.055 0.000 1.048 111 V CA 1.624 63.855 62.300 -0.116 0.000 1.049 111 V CB -0.699 31.012 31.823 -0.187 0.000 0.672 111 V HN 0.443 nan 8.190 nan 0.000 0.457 112 A N 0.779 123.627 122.820 0.047 0.000 2.125 112 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 112 A C 2.217 179.857 177.584 0.093 0.000 1.156 112 A CA 1.525 53.595 52.037 0.055 0.000 0.671 112 A CB -0.837 18.179 19.000 0.027 0.000 0.794 112 A HN 0.557 nan 8.150 nan 0.000 0.459 113 G N -2.096 106.794 108.800 0.149 0.000 2.848 113 G HA2 0.141 4.100 3.960 -0.001 0.000 0.208 113 G HA3 0.141 4.100 3.960 -0.001 0.000 0.208 113 G C 0.314 175.290 174.900 0.126 0.000 1.152 113 G CA 0.039 45.212 45.100 0.122 0.000 0.789 113 G HN 0.369 nan 8.290 nan 0.000 0.531 114 F N 1.798 121.722 119.950 -0.043 0.000 2.980 114 F HA 0.266 4.792 4.527 -0.003 0.000 0.299 114 F C 1.964 177.738 175.800 -0.044 0.000 1.211 114 F CA -0.848 57.125 58.000 -0.045 0.000 1.328 114 F CB -0.441 38.514 39.000 -0.075 0.000 1.154 114 F HN -0.079 nan 8.300 nan 0.000 0.528 115 T N -0.114 114.483 114.554 0.072 0.000 2.594 115 T HA -0.313 4.037 4.350 -0.001 0.000 0.266 115 T C 2.020 176.731 174.700 0.019 0.000 1.070 115 T CA 2.195 64.314 62.100 0.032 0.000 1.166 115 T CB -0.109 68.761 68.868 0.004 0.000 0.862 115 T HN 0.348 nan 8.240 nan 0.000 0.436 116 N N 0.713 119.416 118.700 0.005 0.000 2.084 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.190 116 N C 2.248 177.758 175.510 -0.000 0.000 1.030 116 N CA 1.084 54.130 53.050 -0.006 0.000 0.849 116 N CB -0.690 37.784 38.487 -0.021 0.000 1.012 116 N HN 0.263 nan 8.380 nan 0.000 0.423 117 S N 1.204 116.924 115.700 0.033 0.000 2.368 117 S HA 0.052 4.522 4.470 -0.001 0.000 0.225 117 S C 2.131 176.709 174.600 -0.037 0.000 1.030 117 S CA 0.597 58.812 58.200 0.026 0.000 0.999 117 S CB -0.207 63.071 63.200 0.129 0.000 0.844 117 S HN 0.226 nan 8.310 nan 0.000 0.459 118 L N 0.904 122.118 121.223 -0.013 0.000 2.046 118 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 118 L C 2.716 179.561 176.870 -0.040 0.000 1.077 118 L CA 1.333 56.149 54.840 -0.039 0.000 0.747 118 L CB -0.501 41.557 42.059 -0.002 0.000 0.896 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.426 120.907 120.500 -0.031 0.000 2.092 119 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 119 R C 2.239 178.497 176.300 -0.071 0.000 1.119 119 R CA 1.384 57.459 56.100 -0.042 0.000 0.970 119 R CB -0.081 30.199 30.300 -0.033 0.000 0.864 119 R HN 0.318 nan 8.270 nan 0.000 0.440 120 M N 0.168 119.722 119.600 -0.077 0.000 2.288 120 M HA -0.069 4.411 4.480 -0.001 0.000 0.266 120 M C 2.124 178.327 176.300 -0.162 0.000 1.072 120 M CA 1.162 56.393 55.300 -0.114 0.000 1.132 120 M CB -0.027 32.522 32.600 -0.084 0.000 1.386 120 M HN 0.135 nan 8.290 nan 0.000 0.432 121 L N -0.062 121.095 121.223 -0.109 0.000 2.046 121 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 121 L C 2.683 179.489 176.870 -0.107 0.000 1.077 121 L CA 1.410 56.216 54.840 -0.056 0.000 0.747 121 L CB -0.606 41.435 42.059 -0.030 0.000 0.896 121 L HN 0.406 nan 8.230 nan 0.000 0.432 122 Q N 0.076 119.828 119.800 -0.080 0.000 2.170 122 Q HA -0.233 4.106 4.340 -0.001 0.000 0.203 122 Q C 1.805 177.729 176.000 -0.127 0.000 0.976 122 Q CA 1.374 57.141 55.803 -0.060 0.000 0.858 122 Q CB 0.119 28.839 28.738 -0.030 0.000 0.907 122 Q HN 0.546 nan 8.270 nan 0.000 0.433 123 Q N -0.021 119.670 119.800 -0.183 0.000 2.365 123 Q HA 0.038 4.377 4.340 -0.001 0.000 0.203 123 Q C -0.552 175.218 176.000 -0.383 0.000 0.929 123 Q CA 0.124 55.797 55.803 -0.216 0.000 0.948 123 Q CB 0.397 29.032 28.738 -0.173 0.000 1.043 123 Q HN 0.204 nan 8.270 nan 0.000 0.505 124 K N 0.369 120.381 120.400 -0.647 0.000 3.069 124 K HA -0.208 4.111 4.320 -0.001 0.000 0.267 124 K C -0.657 175.120 176.600 -1.371 0.000 1.082 124 K CA 0.606 56.058 56.287 -1.392 0.000 0.782 124 K CB -1.356 30.649 32.500 -0.824 0.000 1.230 124 K HN 0.271 nan 8.250 nan 0.000 0.488 125 R N 0.295 120.295 120.500 -0.832 0.000 3.070 125 R HA 0.122 4.461 4.340 -0.001 0.000 0.252 125 R C 0.727 176.879 176.300 -0.248 0.000 1.370 125 R CA -0.414 55.411 56.100 -0.458 0.000 1.482 125 R CB -0.130 30.026 30.300 -0.239 0.000 1.220 125 R HN 0.271 nan 8.270 nan 0.000 0.622 126 W N 0.928 122.229 121.300 0.002 0.000 2.315 126 W HA -0.228 4.432 4.660 -0.000 0.000 0.323 126 W C 1.240 177.773 176.519 0.024 0.000 1.233 126 W CA 0.689 58.046 57.345 0.019 0.000 1.267 126 W CB -0.154 29.326 29.460 0.034 0.000 1.160 126 W HN 0.383 nan 8.180 nan 0.000 0.474 127 D N 0.267 120.801 120.400 0.224 0.000 2.104 127 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 127 D C 1.791 178.140 176.300 0.083 0.000 0.994 127 D CA 1.944 56.023 54.000 0.132 0.000 0.830 127 D CB -0.568 40.286 40.800 0.090 0.000 0.959 127 D HN 0.336 nan 8.370 nan 0.000 0.452 128 E N 0.484 120.711 120.200 0.044 0.000 2.106 128 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 128 E C 2.058 178.674 176.600 0.026 0.000 0.984 128 E CA 1.033 57.443 56.400 0.016 0.000 0.806 128 E CB -0.128 29.561 29.700 -0.018 0.000 0.750 128 E HN 0.239 nan 8.360 nan 0.000 0.458 129 A N 1.447 124.291 122.820 0.041 0.000 2.015 129 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 129 A C 2.361 179.996 177.584 0.084 0.000 1.163 129 A CA 1.394 53.455 52.037 0.041 0.000 0.646 129 A CB -0.493 18.525 19.000 0.030 0.000 0.806 129 A HN 0.284 nan 8.150 nan 0.000 0.448 130 A N -0.681 122.211 122.820 0.119 0.000 1.929 130 A HA 0.085 4.404 4.320 -0.001 0.000 0.216 130 A C 2.197 179.824 177.584 0.071 0.000 1.176 130 A CA 1.550 53.670 52.037 0.139 0.000 0.628 130 A CB -0.720 18.369 19.000 0.148 0.000 0.816 130 A HN 0.309 nan 8.150 nan 0.000 0.444 131 V N 1.134 121.072 119.914 0.040 0.000 2.307 131 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 131 V C 2.521 178.606 176.094 -0.015 0.000 1.045 131 V CA 2.106 64.402 62.300 -0.007 0.000 1.024 131 V CB -0.821 31.001 31.823 -0.002 0.000 0.651 131 V HN 0.760 nan 8.190 nan 0.000 0.449 132 N N 0.691 119.401 118.700 0.016 0.000 2.188 132 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 132 N C 1.865 177.419 175.510 0.072 0.000 1.018 132 N CA 1.596 54.658 53.050 0.020 0.000 0.858 132 N CB -0.126 38.373 38.487 0.020 0.000 0.989 132 N HN 0.489 nan 8.380 nan 0.000 0.426 133 G N 0.096 108.986 108.800 0.150 0.000 2.471 133 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.219 133 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.219 133 G C 1.522 176.621 174.900 0.332 0.000 1.125 133 G CA 0.754 46.064 45.100 0.350 0.000 0.775 133 G HN 0.458 nan 8.290 nan 0.000 0.548 134 A N 0.262 123.085 122.820 0.006 0.000 2.119 134 A HA 0.155 4.474 4.320 -0.001 0.000 0.217 134 A C 1.608 179.035 177.584 -0.261 0.000 1.153 134 A CA 0.560 52.319 52.037 -0.464 0.000 0.692 134 A CB -0.063 18.437 19.000 -0.832 0.000 0.799 134 A HN 0.316 nan 8.150 nan 0.000 0.458 135 K N 1.790 122.154 120.400 -0.061 0.000 2.751 135 K HA 0.225 4.544 4.320 -0.001 0.000 0.252 135 K C -0.602 176.018 176.600 0.033 0.000 1.277 135 K CA 0.177 56.455 56.287 -0.016 0.000 1.226 135 K CB -0.147 32.333 32.500 -0.033 0.000 1.658 135 K HN 0.515 nan 8.250 nan 0.000 0.303 136 S N -1.310 114.475 115.700 0.142 0.000 2.579 136 S HA 0.313 4.783 4.470 -0.001 0.000 0.272 136 S C 0.570 175.325 174.600 0.257 0.000 1.141 136 S CA -1.163 57.143 58.200 0.176 0.000 0.843 136 S CB 2.128 65.541 63.200 0.354 0.000 1.122 136 S HN 0.388 nan 8.310 nan 0.000 0.468 137 R N -0.288 120.343 120.500 0.219 0.000 2.091 137 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 137 R C 1.922 178.401 176.300 0.300 0.000 1.136 137 R CA 2.101 58.328 56.100 0.211 0.000 0.959 137 R CB -0.516 29.889 30.300 0.174 0.000 0.856 137 R HN 0.819 nan 8.270 nan 0.000 0.437 138 W N 0.685 122.113 121.300 0.214 0.000 2.302 138 W HA -0.334 4.326 4.660 0.000 0.000 0.320 138 W C 1.914 178.565 176.519 0.220 0.000 1.241 138 W CA 2.120 59.608 57.345 0.239 0.000 1.264 138 W CB -1.053 28.633 29.460 0.377 0.000 1.154 138 W HN 0.213 nan 8.180 nan 0.000 0.483 139 Y N 1.455 121.786 120.300 0.051 0.000 2.200 139 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 139 Y C 2.180 178.004 175.900 -0.126 0.000 1.137 139 Y CA 2.674 60.630 58.100 -0.240 0.000 1.163 139 Y CB -0.948 37.481 38.460 -0.050 0.000 0.988 139 Y HN 0.037 nan 8.280 nan 0.000 0.518 140 N N -0.700 118.071 118.700 0.118 0.000 2.331 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.180 140 N C 1.646 177.122 175.510 -0.057 0.000 1.019 140 N CA 1.203 54.270 53.050 0.028 0.000 0.881 140 N CB -0.005 38.542 38.487 0.100 0.000 0.972 140 N HN 0.368 nan 8.380 nan 0.000 0.435 141 Q N -0.492 119.290 119.800 -0.031 0.000 2.089 141 Q HA 0.047 4.386 4.340 -0.001 0.000 0.195 141 Q C 0.571 176.512 176.000 -0.098 0.000 0.963 141 Q CA 1.151 56.934 55.803 -0.034 0.000 0.834 141 Q CB -0.238 28.523 28.738 0.039 0.000 0.906 141 Q HN 0.402 nan 8.270 nan 0.000 0.452 142 T N -1.289 113.159 114.554 -0.176 0.000 3.466 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.297 142 T C -2.277 172.193 174.700 -0.385 0.000 1.640 142 T CA -1.609 60.365 62.100 -0.210 0.000 1.631 142 T CB 1.171 69.965 68.868 -0.123 0.000 0.928 142 T HN -0.093 nan 8.240 nan 0.000 0.688 143 P HA -0.135 nan 4.420 nan 0.000 0.216 143 P C 1.228 178.229 177.300 -0.498 0.000 1.150 143 P CA 1.184 63.870 63.100 -0.691 0.000 0.843 143 P CB 0.212 31.545 31.700 -0.611 0.000 0.787 144 N N -0.342 118.176 118.700 -0.304 0.000 2.135 144 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 144 N C 2.007 177.404 175.510 -0.188 0.000 1.027 144 N CA 0.953 53.877 53.050 -0.209 0.000 0.849 144 N CB -0.743 37.656 38.487 -0.147 0.000 1.002 144 N HN 0.201 nan 8.380 nan 0.000 0.425 145 R N 1.051 121.451 120.500 -0.167 0.000 2.073 145 R HA -0.007 4.332 4.340 -0.001 0.000 0.234 145 R C 2.036 178.258 176.300 -0.130 0.000 1.134 145 R CA 1.469 57.517 56.100 -0.087 0.000 0.952 145 R CB -0.284 30.017 30.300 0.000 0.000 0.850 145 R HN 0.131 nan 8.270 nan 0.000 0.433 146 A N 1.362 123.938 122.820 -0.406 0.000 1.883 146 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 146 A C 2.093 179.543 177.584 -0.224 0.000 1.186 146 A CA 1.872 53.478 52.037 -0.717 0.000 0.624 146 A CB -0.482 17.701 19.000 -1.363 0.000 0.822 146 A HN 0.409 nan 8.150 nan 0.000 0.444 147 K N -0.827 119.490 120.400 -0.138 0.000 2.103 147 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 147 K C 2.387 178.994 176.600 0.012 0.000 1.048 147 K CA 1.468 57.771 56.287 0.026 0.000 0.930 147 K CB -0.171 32.315 32.500 -0.023 0.000 0.716 147 K HN 0.409 nan 8.250 nan 0.000 0.444 148 R N 0.164 120.629 120.500 -0.059 0.000 2.073 148 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 148 R C 2.273 178.622 176.300 0.081 0.000 1.134 148 R CA 1.476 57.514 56.100 -0.103 0.000 0.952 148 R CB -0.474 29.635 30.300 -0.317 0.000 0.850 148 R HN 0.037 nan 8.270 nan 0.000 0.433 149 V N 1.290 121.313 119.914 0.182 0.000 2.343 149 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 149 V C 2.257 178.465 176.094 0.189 0.000 1.051 149 V CA 1.605 64.039 62.300 0.222 0.000 1.036 149 V CB -0.354 31.718 31.823 0.415 0.000 0.654 149 V HN 0.273 nan 8.190 nan 0.000 0.451 150 I N -0.157 120.607 120.570 0.324 0.000 2.286 150 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 150 I C 2.500 178.763 176.117 0.244 0.000 1.115 150 I CA 1.731 63.264 61.300 0.389 0.000 1.392 150 I CB -0.393 37.811 38.000 0.340 0.000 1.065 150 I HN 0.298 nan 8.210 nan 0.000 0.418 151 T N -0.252 114.382 114.554 0.133 0.000 2.821 151 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 151 T C 1.867 176.574 174.700 0.013 0.000 1.046 151 T CA 1.852 63.994 62.100 0.071 0.000 1.139 151 T CB -0.241 68.649 68.868 0.037 0.000 0.871 151 T HN 0.373 nan 8.240 nan 0.000 0.454 152 T N 1.697 116.233 114.554 -0.029 0.000 2.759 152 T HA -0.063 4.286 4.350 -0.001 0.000 0.269 152 T C 1.506 176.046 174.700 -0.267 0.000 1.042 152 T CA 1.066 63.048 62.100 -0.197 0.000 1.140 152 T CB -0.424 68.295 68.868 -0.249 0.000 0.864 152 T HN 0.266 nan 8.240 nan 0.000 0.455 153 F N 1.071 120.970 119.950 -0.085 0.000 2.163 153 F HA 0.173 4.700 4.527 -0.000 0.000 0.297 153 F C 2.569 178.267 175.800 -0.169 0.000 1.094 153 F CA 0.371 58.302 58.000 -0.115 0.000 1.290 153 F CB -0.440 38.592 39.000 0.053 0.000 1.017 153 F HN -0.037 nan 8.300 nan 0.000 0.483 154 R N -0.083 120.505 120.500 0.147 0.000 2.070 154 R HA -0.162 4.178 4.340 -0.001 0.000 0.233 154 R C 2.327 178.577 176.300 -0.083 0.000 1.137 154 R CA 2.281 58.444 56.100 0.104 0.000 0.945 154 R CB -0.569 29.805 30.300 0.123 0.000 0.845 154 R HN 0.413 nan 8.270 nan 0.000 0.430 155 T N -4.037 110.443 114.554 -0.124 0.000 3.009 155 T HA 0.129 4.479 4.350 -0.001 0.000 0.258 155 T C 1.362 175.891 174.700 -0.283 0.000 1.063 155 T CA 0.887 62.888 62.100 -0.165 0.000 1.139 155 T CB 0.386 69.202 68.868 -0.088 0.000 0.890 155 T HN 0.458 nan 8.240 nan 0.000 0.471 156 G N 1.474 110.054 108.800 -0.367 0.000 2.148 156 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 156 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 156 G C 0.280 174.952 174.900 -0.380 0.000 0.981 156 G CA 0.839 45.683 45.100 -0.426 0.000 0.670 156 G HN 1.244 nan 8.290 nan 0.000 0.528 157 T N -4.524 109.840 114.554 -0.317 0.000 2.883 157 T HA 0.596 4.945 4.350 -0.001 0.000 0.284 157 T C 0.410 174.948 174.700 -0.269 0.000 1.041 157 T CA -0.422 61.519 62.100 -0.266 0.000 1.007 157 T CB 1.376 70.194 68.868 -0.083 0.000 1.220 157 T HN 0.291 nan 8.240 nan 0.000 0.552 158 W N 0.179 121.481 121.300 0.003 0.000 3.325 158 W HA 0.250 4.910 4.660 -0.001 0.000 0.370 158 W C 0.928 177.509 176.519 0.104 0.000 1.169 158 W CA -0.591 56.790 57.345 0.059 0.000 1.874 158 W CB 0.108 29.581 29.460 0.022 0.000 1.076 158 W HN 0.735 nan 8.180 nan 0.000 0.684 159 D N 1.035 121.569 120.400 0.225 0.000 2.133 159 D HA -0.246 4.393 4.640 -0.001 0.000 0.192 159 D C 2.265 178.642 176.300 0.128 0.000 1.001 159 D CA 1.981 56.069 54.000 0.148 0.000 0.844 159 D CB -0.653 40.189 40.800 0.070 0.000 0.944 159 D HN 0.152 nan 8.370 nan 0.000 0.447 160 A N -0.657 122.228 122.820 0.109 0.000 2.178 160 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 160 A C 1.260 178.739 177.584 -0.175 0.000 1.157 160 A CA 0.988 52.996 52.037 -0.048 0.000 0.689 160 A CB -0.617 18.318 19.000 -0.108 0.000 0.787 160 A HN 0.314 nan 8.150 nan 0.000 0.465 161 Y N -0.789 119.582 120.300 0.118 0.000 2.467 161 Y HA 0.293 4.842 4.550 -0.002 0.000 0.250 161 Y C 0.888 176.818 175.900 0.049 0.000 1.155 161 Y CA -0.057 58.099 58.100 0.092 0.000 1.249 161 Y CB 0.321 38.856 38.460 0.126 0.000 1.146 161 Y HN 0.136 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543