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 1quo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGVTG 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 0.000 175.751 176.300 -0.914 0.000 1.140 1 M CA 0.000 54.749 55.300 -0.918 0.000 0.988 1 M CB 0.000 31.764 32.600 -1.394 0.000 1.302 2 N N 1.681 119.917 118.700 -0.773 0.000 3.106 2 N HA 0.434 5.174 4.740 -0.001 0.000 0.253 2 N C -0.301 175.052 175.510 -0.261 0.000 1.506 2 N CA -0.599 52.240 53.050 -0.351 0.000 0.876 2 N CB 0.251 38.688 38.487 -0.083 0.000 1.452 2 N HN 0.626 nan 8.380 nan 0.000 0.542 3 I N -0.117 120.406 120.570 -0.078 0.000 2.226 3 I HA 0.059 4.229 4.170 -0.001 0.000 0.245 3 I C 1.257 177.218 176.117 -0.259 0.000 1.100 3 I CA 1.297 62.495 61.300 -0.170 0.000 1.374 3 I CB -0.656 37.204 38.000 -0.232 0.000 1.057 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 1.277 121.149 119.950 -0.130 0.000 2.046 4 F HA -0.218 4.308 4.527 -0.001 0.000 0.297 4 F C 2.530 178.364 175.800 0.056 0.000 1.123 4 F CA 2.152 60.116 58.000 -0.061 0.000 1.199 4 F CB -0.868 38.084 39.000 -0.079 0.000 0.972 4 F HN 0.133 nan 8.300 nan 0.000 0.474 5 E N -0.145 120.136 120.200 0.135 0.000 2.110 5 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 5 E C 2.177 178.727 176.600 -0.084 0.000 0.988 5 E CA 1.407 57.807 56.400 0.001 0.000 0.804 5 E CB -0.374 29.251 29.700 -0.125 0.000 0.745 5 E HN 0.472 nan 8.360 nan 0.000 0.458 6 M N 0.811 120.286 119.600 -0.208 0.000 2.067 6 M HA -0.170 4.309 4.480 -0.001 0.000 0.260 6 M C 2.149 178.368 176.300 -0.136 0.000 1.069 6 M CA 1.536 56.636 55.300 -0.334 0.000 1.117 6 M CB -0.005 32.348 32.600 -0.412 0.000 1.334 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.136 121.030 121.223 -0.094 0.000 2.201 7 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 7 L C 2.561 179.393 176.870 -0.063 0.000 1.105 7 L CA 0.911 55.700 54.840 -0.086 0.000 0.775 7 L CB -0.521 41.417 42.059 -0.202 0.000 0.913 7 L HN 0.351 nan 8.230 nan 0.000 0.440 8 R N 0.640 121.135 120.500 -0.008 0.000 2.148 8 R HA -0.105 4.234 4.340 -0.001 0.000 0.227 8 R C 1.970 178.244 176.300 -0.043 0.000 1.103 8 R CA 1.384 57.423 56.100 -0.101 0.000 0.983 8 R CB -0.328 29.954 30.300 -0.031 0.000 0.874 8 R HN 0.270 nan 8.270 nan 0.000 0.451 9 I N 0.288 120.870 120.570 0.020 0.000 2.233 9 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 9 I C 1.417 177.587 176.117 0.088 0.000 1.093 9 I CA 1.367 62.711 61.300 0.073 0.000 1.380 9 I CB -0.198 37.905 38.000 0.172 0.000 1.067 9 I HN 0.170 nan 8.210 nan 0.000 0.413 10 D N 0.359 120.833 120.400 0.123 0.000 2.178 10 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 10 D C 2.029 178.382 176.300 0.088 0.000 0.974 10 D CA 1.062 55.139 54.000 0.128 0.000 0.841 10 D CB 0.020 40.927 40.800 0.178 0.000 0.953 10 D HN 0.295 nan 8.370 nan 0.000 0.478 11 E N -0.163 120.068 120.200 0.050 0.000 2.389 11 E HA 0.216 4.566 4.350 -0.001 0.000 0.199 11 E C 1.328 177.942 176.600 0.024 0.000 0.978 11 E CA 0.424 56.868 56.400 0.074 0.000 0.912 11 E CB 0.747 30.490 29.700 0.073 0.000 0.907 11 E HN 0.184 nan 8.360 nan 0.000 0.494 12 G N 1.669 110.451 108.800 -0.030 0.000 2.750 12 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.228 12 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.228 12 G C -0.825 174.021 174.900 -0.091 0.000 1.367 12 G CA -0.056 45.006 45.100 -0.064 0.000 0.871 12 G HN 0.211 nan 8.290 nan 0.000 0.560 13 L N -0.147 121.018 121.223 -0.097 0.000 2.476 13 L HA 0.848 5.187 4.340 -0.001 0.000 0.269 13 L C -0.209 176.611 176.870 -0.084 0.000 0.965 13 L CA -0.691 54.102 54.840 -0.079 0.000 0.845 13 L CB 1.685 43.700 42.059 -0.074 0.000 1.259 13 L HN 0.805 nan 8.230 nan 0.000 0.403 14 R N 5.761 126.234 120.500 -0.045 0.000 2.532 14 R HA 0.474 4.813 4.340 -0.001 0.000 0.297 14 R C -0.116 176.236 176.300 0.087 0.000 0.984 14 R CA -0.716 55.357 56.100 -0.045 0.000 0.884 14 R CB 1.902 32.050 30.300 -0.254 0.000 1.182 14 R HN 0.734 nan 8.270 nan 0.000 0.442 15 L N 1.265 122.522 121.223 0.057 0.000 2.592 15 L HA 0.146 4.485 4.340 -0.001 0.000 0.227 15 L C 0.431 177.355 176.870 0.091 0.000 1.127 15 L CA 0.402 55.284 54.840 0.070 0.000 0.884 15 L CB -0.207 41.874 42.059 0.038 0.000 1.065 15 L HN 0.349 nan 8.230 nan 0.000 0.457 16 K N 0.696 121.171 120.400 0.126 0.000 2.375 16 K HA 0.435 4.754 4.320 -0.001 0.000 0.249 16 K C -0.372 176.359 176.600 0.217 0.000 0.942 16 K CA -0.590 55.774 56.287 0.129 0.000 0.806 16 K CB 1.351 33.908 32.500 0.094 0.000 1.227 16 K HN -0.117 nan 8.250 nan 0.000 0.430 17 I N 5.012 125.674 120.570 0.154 0.000 2.845 17 I HA -0.028 4.142 4.170 -0.001 0.000 0.296 17 I C -0.098 176.187 176.117 0.281 0.000 1.216 17 I CA 0.612 62.009 61.300 0.161 0.000 1.438 17 I CB -0.198 37.833 38.000 0.051 0.000 1.342 17 I HN 0.689 nan 8.210 nan 0.000 0.577 18 Y N 4.350 124.755 120.300 0.175 0.000 2.677 18 Y HA 0.635 5.184 4.550 -0.001 0.000 0.334 18 Y C -1.160 174.841 175.900 0.169 0.000 1.154 18 Y CA -1.540 56.654 58.100 0.155 0.000 1.070 18 Y CB 0.971 39.486 38.460 0.092 0.000 1.294 18 Y HN 0.247 nan 8.280 nan 0.000 0.475 19 K N 2.172 122.700 120.400 0.213 0.000 2.185 19 K HA 0.210 4.530 4.320 -0.001 0.000 0.269 19 K C -0.946 175.717 176.600 0.105 0.000 0.987 19 K CA -0.820 55.460 56.287 -0.011 0.000 0.865 19 K CB 1.300 33.730 32.500 -0.117 0.000 1.090 19 K HN 0.838 nan 8.250 nan 0.000 0.450 20 D N 0.668 121.059 120.400 -0.015 0.000 2.398 20 D HA -0.067 4.572 4.640 -0.001 0.000 0.264 20 D C 1.142 177.452 176.300 0.016 0.000 1.263 20 D CA -0.162 53.892 54.000 0.089 0.000 1.037 20 D CB -0.007 40.836 40.800 0.071 0.000 1.101 20 D HN 0.553 nan 8.370 nan 0.000 0.551 21 T N -3.037 111.537 114.554 0.034 0.000 2.962 21 T HA -0.111 4.238 4.350 -0.001 0.000 0.270 21 T C 1.032 175.678 174.700 -0.090 0.000 1.088 21 T CA 0.823 62.918 62.100 -0.008 0.000 1.127 21 T CB -0.231 68.652 68.868 0.025 0.000 0.883 21 T HN 0.402 nan 8.240 nan 0.000 0.493 22 E N 0.992 121.085 120.200 -0.178 0.000 2.479 22 E HA 0.246 4.595 4.350 -0.001 0.000 0.193 22 E C 1.613 177.820 176.600 -0.655 0.000 1.049 22 E CA 0.524 56.695 56.400 -0.381 0.000 0.870 22 E CB 0.014 29.443 29.700 -0.452 0.000 0.944 22 E HN 0.735 nan 8.360 nan 0.000 0.492 23 G N 1.249 109.766 108.800 -0.471 0.000 2.136 23 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.242 23 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.242 23 G C -0.109 174.488 174.900 -0.505 0.000 0.989 23 G CA 0.088 44.938 45.100 -0.416 0.000 0.682 23 G HN 0.293 nan 8.290 nan 0.000 0.522 24 Y N -0.821 119.357 120.300 -0.203 0.000 2.320 24 Y HA 0.560 5.109 4.550 -0.001 0.000 0.324 24 Y C 1.016 176.743 175.900 -0.288 0.000 1.190 24 Y CA -1.326 56.621 58.100 -0.254 0.000 1.215 24 Y CB 0.759 39.142 38.460 -0.128 0.000 1.221 24 Y HN 0.156 nan 8.280 nan 0.000 0.486 25 Y N 1.733 122.100 120.300 0.112 0.000 2.569 25 Y HA 0.121 4.671 4.550 -0.001 0.000 0.332 25 Y C 0.433 176.258 175.900 -0.125 0.000 1.120 25 Y CA 0.319 58.398 58.100 -0.035 0.000 1.416 25 Y CB 0.337 38.793 38.460 -0.006 0.000 1.210 25 Y HN 0.549 nan 8.280 nan 0.000 0.528 26 T N 4.756 119.220 114.554 -0.150 0.000 2.865 26 T HA 0.693 5.043 4.350 -0.001 0.000 0.294 26 T C -1.274 173.189 174.700 -0.395 0.000 1.119 26 T CA -0.714 61.176 62.100 -0.350 0.000 1.007 26 T CB 2.184 70.645 68.868 -0.680 0.000 1.225 26 T HN 0.514 nan 8.240 nan 0.000 0.515 27 I N -0.728 119.796 120.570 -0.077 0.000 3.181 27 I HA 0.592 4.761 4.170 -0.001 0.000 0.311 27 I C 0.622 176.926 176.117 0.312 0.000 1.287 27 I CA 0.440 61.845 61.300 0.174 0.000 0.958 27 I CB 1.569 39.655 38.000 0.143 0.000 1.294 27 I HN 0.898 nan 8.210 nan 0.000 0.467 28 G N 3.912 112.893 108.800 0.303 0.000 2.565 28 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.295 28 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.295 28 G C -0.028 174.978 174.900 0.176 0.000 1.165 28 G CA 0.461 45.678 45.100 0.195 0.000 0.977 28 G HN 0.779 nan 8.290 nan 0.000 0.546 29 I N 2.651 123.286 120.570 0.108 0.000 2.417 29 I HA 0.487 4.656 4.170 -0.001 0.000 0.283 29 I C 1.363 177.615 176.117 0.225 0.000 1.121 29 I CA 0.790 62.071 61.300 -0.031 0.000 1.211 29 I CB 0.332 37.987 38.000 -0.575 0.000 1.492 29 I HN 1.777 nan 8.210 nan 0.000 0.522 30 G N 2.769 111.771 108.800 0.336 0.000 2.160 30 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.251 30 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.251 30 G C 0.219 175.284 174.900 0.275 0.000 1.008 30 G CA 0.017 45.351 45.100 0.391 0.000 0.724 30 G HN 0.727 nan 8.290 nan 0.000 0.514 31 H N -0.254 118.921 119.070 0.174 0.000 3.004 31 H HA 0.498 5.053 4.556 -0.001 0.000 0.267 31 H C 0.738 176.066 175.328 -0.000 0.000 1.165 31 H CA -0.608 55.483 56.048 0.073 0.000 1.450 31 H CB 0.310 30.133 29.762 0.102 0.000 1.488 31 H HN 0.404 nan 8.280 nan 0.000 0.478 32 L N 5.748 126.709 121.223 -0.437 0.000 2.462 32 L HA 0.079 4.418 4.340 -0.001 0.000 0.272 32 L C -0.145 176.558 176.870 -0.277 0.000 1.166 32 L CA 0.363 55.035 54.840 -0.279 0.000 0.880 32 L CB 0.327 42.250 42.059 -0.226 0.000 1.142 32 L HN 0.834 nan 8.230 nan 0.000 0.473 33 L N 3.203 124.383 121.223 -0.071 0.000 2.200 33 L HA 0.246 4.586 4.340 -0.001 0.000 0.200 33 L C 0.917 177.776 176.870 -0.018 0.000 1.072 33 L CA 0.755 55.600 54.840 0.008 0.000 0.787 33 L CB -0.129 41.975 42.059 0.074 0.000 0.957 33 L HN 0.788 nan 8.230 nan 0.000 0.459 34 T N -1.903 112.652 114.554 0.001 0.000 2.840 34 T HA 0.247 4.596 4.350 -0.001 0.000 0.317 34 T C -0.397 174.252 174.700 -0.085 0.000 1.401 34 T CA -0.638 61.444 62.100 -0.031 0.000 1.028 34 T CB 1.668 70.556 68.868 0.033 0.000 1.317 34 T HN -0.011 nan 8.240 nan 0.000 0.495 35 K N 0.927 121.191 120.400 -0.228 0.000 2.367 35 K HA 0.219 4.538 4.320 -0.001 0.000 0.194 35 K C 0.890 177.449 176.600 -0.067 0.000 1.027 35 K CA -0.089 55.920 56.287 -0.464 0.000 1.075 35 K CB 0.445 32.527 32.500 -0.698 0.000 0.845 35 K HN 0.491 nan 8.250 nan 0.000 0.529 36 S N 1.893 117.609 115.700 0.026 0.000 2.576 36 S HA 0.133 4.603 4.470 -0.001 0.000 0.276 36 S C -1.701 173.024 174.600 0.208 0.000 1.339 36 S CA -1.305 56.952 58.200 0.096 0.000 1.039 36 S CB 0.763 64.005 63.200 0.071 0.000 0.902 36 S HN -0.063 nan 8.310 nan 0.000 0.516 37 P HA 0.090 nan 4.420 nan 0.000 0.245 37 P C 0.147 177.628 177.300 0.303 0.000 1.212 37 P CA 0.190 63.409 63.100 0.198 0.000 0.774 37 P CB -0.062 31.704 31.700 0.111 0.000 0.999 38 S N 0.596 116.436 115.700 0.233 0.000 2.416 38 S HA 0.184 4.654 4.470 -0.001 0.000 0.287 38 S C 1.062 175.663 174.600 0.002 0.000 1.139 38 S CA -0.689 57.588 58.200 0.128 0.000 1.058 38 S CB -0.057 63.176 63.200 0.054 0.000 0.967 38 S HN -0.132 nan 8.310 nan 0.000 0.495 39 L N 6.206 127.368 121.223 -0.102 0.000 2.191 39 L HA -0.027 4.313 4.340 -0.001 0.000 0.212 39 L C 1.767 178.474 176.870 -0.271 0.000 1.103 39 L CA 1.799 56.381 54.840 -0.430 0.000 0.769 39 L CB -0.564 41.339 42.059 -0.259 0.000 0.908 39 L HN 0.676 nan 8.230 nan 0.000 0.438 40 N N -0.005 118.619 118.700 -0.126 0.000 2.216 40 N HA -0.073 4.667 4.740 -0.001 0.000 0.183 40 N C 1.849 177.312 175.510 -0.079 0.000 1.017 40 N CA 1.272 54.270 53.050 -0.087 0.000 0.861 40 N CB -0.291 38.170 38.487 -0.044 0.000 0.986 40 N HN 0.487 nan 8.380 nan 0.000 0.428 41 A N 1.532 124.314 122.820 -0.064 0.000 1.902 41 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 41 A C 2.440 179.990 177.584 -0.058 0.000 1.181 41 A CA 1.877 53.891 52.037 -0.038 0.000 0.623 41 A CB -0.748 18.251 19.000 -0.002 0.000 0.818 41 A HN 0.318 nan 8.150 nan 0.000 0.443 42 A N -0.304 122.440 122.820 -0.125 0.000 1.902 42 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 42 A C 2.120 179.633 177.584 -0.119 0.000 1.181 42 A CA 1.927 53.871 52.037 -0.156 0.000 0.623 42 A CB -0.426 18.304 19.000 -0.450 0.000 0.818 42 A HN 0.537 nan 8.150 nan 0.000 0.443 43 K N -0.543 119.776 120.400 -0.136 0.000 2.097 43 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 43 K C 2.444 179.016 176.600 -0.047 0.000 1.050 43 K CA 1.181 57.417 56.287 -0.084 0.000 0.938 43 K CB -0.174 32.278 32.500 -0.079 0.000 0.718 43 K HN 0.443 nan 8.250 nan 0.000 0.442 44 S N 0.936 116.610 115.700 -0.044 0.000 2.356 44 S HA -0.165 4.305 4.470 -0.001 0.000 0.223 44 S C 1.797 176.389 174.600 -0.014 0.000 1.032 44 S CA 1.280 59.465 58.200 -0.025 0.000 1.005 44 S CB -0.083 63.103 63.200 -0.023 0.000 0.867 44 S HN 0.208 nan 8.310 nan 0.000 0.449 45 E N 0.764 120.957 120.200 -0.011 0.000 2.106 45 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 45 E C 2.100 178.712 176.600 0.020 0.000 0.984 45 E CA 0.721 57.127 56.400 0.010 0.000 0.806 45 E CB -0.625 29.087 29.700 0.019 0.000 0.750 45 E HN 0.453 nan 8.360 nan 0.000 0.458 46 L N 2.023 123.251 121.223 0.010 0.000 2.012 46 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 46 L C 1.531 178.400 176.870 -0.002 0.000 1.073 46 L CA 1.952 56.799 54.840 0.012 0.000 0.748 46 L CB -0.580 41.481 42.059 0.002 0.000 0.891 46 L HN -0.087 nan 8.230 nan 0.000 0.431 47 D N -0.421 119.975 120.400 -0.006 0.000 2.144 47 D HA -0.230 4.410 4.640 -0.001 0.000 0.199 47 D C 2.162 178.459 176.300 -0.005 0.000 0.984 47 D CA 1.428 55.423 54.000 -0.007 0.000 0.834 47 D CB -0.086 40.708 40.800 -0.010 0.000 0.955 47 D HN 0.420 nan 8.370 nan 0.000 0.465 48 K N 0.528 120.927 120.400 -0.002 0.000 2.097 48 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 48 K C 1.924 178.525 176.600 0.002 0.000 1.049 48 K CA 1.285 57.573 56.287 0.001 0.000 0.933 48 K CB -0.011 32.492 32.500 0.005 0.000 0.717 48 K HN 0.034 nan 8.250 nan 0.000 0.442 49 A N 1.011 123.832 122.820 0.001 0.000 1.898 49 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 49 A C 1.912 179.477 177.584 -0.031 0.000 1.181 49 A CA 1.109 53.138 52.037 -0.013 0.000 0.620 49 A CB -0.262 18.722 19.000 -0.026 0.000 0.819 49 A HN 0.310 nan 8.150 nan 0.000 0.442 50 I N -1.280 119.273 120.570 -0.027 0.000 3.030 50 I HA 0.114 4.283 4.170 -0.001 0.000 0.270 50 I C 1.778 177.888 176.117 -0.012 0.000 1.211 50 I CA 1.221 62.507 61.300 -0.023 0.000 1.479 50 I CB -1.444 36.544 38.000 -0.019 0.000 1.105 50 I HN 0.509 nan 8.210 nan 0.000 0.447 51 G N 2.908 111.702 108.800 -0.009 0.000 2.147 51 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 51 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 51 G C 0.386 175.283 174.900 -0.005 0.000 1.005 51 G CA 0.556 45.653 45.100 -0.005 0.000 0.713 51 G HN 0.607 nan 8.290 nan 0.000 0.515 52 R N -1.944 118.552 120.500 -0.005 0.000 2.728 52 R HA 0.441 4.781 4.340 -0.001 0.000 0.274 52 R C -1.228 175.069 176.300 -0.005 0.000 1.030 52 R CA -0.852 55.245 56.100 -0.004 0.000 0.876 52 R CB 0.129 30.427 30.300 -0.003 0.000 1.259 52 R HN 0.028 nan 8.270 nan 0.000 0.468 53 N N 0.623 119.320 118.700 -0.004 0.000 2.415 53 N HA 0.051 4.790 4.740 -0.001 0.000 0.250 53 N C 0.663 176.171 175.510 -0.004 0.000 1.127 53 N CA 0.303 53.350 53.050 -0.005 0.000 0.945 53 N CB 1.214 39.698 38.487 -0.005 0.000 1.196 53 N HN 0.654 nan 8.380 nan 0.000 0.499 54 T N 0.099 114.650 114.554 -0.005 0.000 3.044 54 T HA 0.043 4.393 4.350 -0.001 0.000 0.255 54 T C 0.907 175.606 174.700 -0.002 0.000 1.073 54 T CA 0.121 62.220 62.100 -0.002 0.000 1.125 54 T CB -0.103 68.765 68.868 -0.001 0.000 0.908 54 T HN 0.530 nan 8.240 nan 0.000 0.480 55 N N 0.843 119.539 118.700 -0.007 0.000 2.776 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 55 N C 0.943 176.450 175.510 -0.005 0.000 1.111 55 N CA 1.469 54.514 53.050 -0.008 0.000 0.711 55 N CB -1.603 36.882 38.487 -0.003 0.000 1.065 55 N HN 1.190 nan 8.380 nan 0.000 0.556 56 G N -2.831 105.964 108.800 -0.007 0.000 2.184 56 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.264 56 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.264 56 G C -0.028 174.886 174.900 0.023 0.000 0.975 56 G CA 0.512 45.612 45.100 -0.001 0.000 0.642 56 G HN 0.936 nan 8.290 nan 0.000 0.536 57 V N 1.740 121.666 119.914 0.020 0.000 2.735 57 V HA 0.818 4.938 4.120 -0.001 0.000 0.310 57 V C 0.443 176.552 176.094 0.024 0.000 1.061 57 V CA -0.371 61.946 62.300 0.029 0.000 0.913 57 V CB 1.945 33.781 31.823 0.023 0.000 1.005 57 V HN 0.751 nan 8.190 nan 0.000 0.428 58 I N 0.621 121.209 120.570 0.030 0.000 3.174 58 I HA 0.860 5.029 4.170 -0.001 0.000 0.313 58 I C 0.140 176.270 176.117 0.023 0.000 1.155 58 I CA -0.637 60.677 61.300 0.023 0.000 0.977 58 I CB 2.531 40.545 38.000 0.024 0.000 1.248 58 I HN 0.657 nan 8.210 nan 0.000 0.453 59 T N -1.101 113.464 114.554 0.018 0.000 2.862 59 T HA 0.300 4.649 4.350 -0.001 0.000 0.276 59 T C 0.809 175.522 174.700 0.021 0.000 0.974 59 T CA -0.498 61.611 62.100 0.016 0.000 0.966 59 T CB 1.670 70.545 68.868 0.012 0.000 1.072 59 T HN 0.869 nan 8.240 nan 0.000 0.538 60 K N 0.097 120.508 120.400 0.018 0.000 2.057 60 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 60 K C 1.712 178.329 176.600 0.027 0.000 1.049 60 K CA 1.790 58.088 56.287 0.020 0.000 0.931 60 K CB -0.369 32.138 32.500 0.011 0.000 0.714 60 K HN 0.637 nan 8.250 nan 0.000 0.440 61 D N 0.658 121.071 120.400 0.021 0.000 2.104 61 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 61 D C 1.780 178.099 176.300 0.032 0.000 0.994 61 D CA 1.325 55.339 54.000 0.023 0.000 0.830 61 D CB 0.071 40.879 40.800 0.013 0.000 0.959 61 D HN 0.378 nan 8.370 nan 0.000 0.452 62 E N 0.682 120.897 120.200 0.025 0.000 2.058 62 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 62 E C 2.164 178.784 176.600 0.033 0.000 0.997 62 E CA 0.934 57.346 56.400 0.020 0.000 0.801 62 E CB -0.053 29.654 29.700 0.010 0.000 0.746 62 E HN 0.170 nan 8.360 nan 0.000 0.450 63 A N 1.364 124.211 122.820 0.045 0.000 1.908 63 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 63 A C 1.921 179.585 177.584 0.134 0.000 1.181 63 A CA 1.686 53.765 52.037 0.071 0.000 0.627 63 A CB -0.481 18.553 19.000 0.057 0.000 0.818 63 A HN 0.187 nan 8.150 nan 0.000 0.445 64 E N -0.741 119.538 120.200 0.132 0.000 2.150 64 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 64 E C 2.061 178.786 176.600 0.209 0.000 0.985 64 E CA 1.293 57.819 56.400 0.211 0.000 0.814 64 E CB -0.079 29.702 29.700 0.135 0.000 0.752 64 E HN 0.682 nan 8.360 nan 0.000 0.466 65 K N 0.926 121.399 120.400 0.122 0.000 2.062 65 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 65 K C 2.062 178.732 176.600 0.117 0.000 1.051 65 K CA 0.624 56.967 56.287 0.094 0.000 0.941 65 K CB 0.044 32.571 32.500 0.044 0.000 0.719 65 K HN 0.058 nan 8.250 nan 0.000 0.440 66 L N 0.328 121.609 121.223 0.097 0.000 2.042 66 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 66 L C 2.414 179.457 176.870 0.289 0.000 1.076 66 L CA 1.084 55.966 54.840 0.070 0.000 0.749 66 L CB -0.526 41.461 42.059 -0.120 0.000 0.893 66 L HN 0.224 nan 8.230 nan 0.000 0.432 67 F N 1.323 121.380 119.950 0.177 0.000 2.102 67 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 67 F C 2.465 178.459 175.800 0.322 0.000 1.105 67 F CA 1.414 59.587 58.000 0.289 0.000 1.239 67 F CB -0.532 38.621 39.000 0.254 0.000 0.991 67 F HN 0.101 nan 8.300 nan 0.000 0.474 68 N N 0.497 119.342 118.700 0.241 0.000 2.104 68 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 68 N C 1.859 177.448 175.510 0.130 0.000 1.024 68 N CA 1.639 54.786 53.050 0.161 0.000 0.853 68 N CB -0.487 38.064 38.487 0.107 0.000 1.008 68 N HN 0.519 nan 8.380 nan 0.000 0.424 69 Q N 0.320 120.204 119.800 0.140 0.000 2.084 69 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 69 Q C 1.157 177.231 176.000 0.123 0.000 0.978 69 Q CA 1.066 56.935 55.803 0.110 0.000 0.844 69 Q CB 0.023 28.819 28.738 0.096 0.000 0.898 69 Q HN 0.310 nan 8.270 nan 0.000 0.426 70 D N -0.208 120.312 120.400 0.200 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 70 D C 1.906 178.331 176.300 0.208 0.000 0.978 70 D CA 0.802 54.929 54.000 0.212 0.000 0.833 70 D CB -0.005 41.009 40.800 0.355 0.000 0.961 70 D HN 0.052 nan 8.370 nan 0.000 0.470 71 V N 0.850 120.836 119.914 0.120 0.000 2.307 71 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 71 V C 2.045 178.119 176.094 -0.033 0.000 1.045 71 V CA 1.599 63.861 62.300 -0.063 0.000 1.024 71 V CB -0.406 31.083 31.823 -0.558 0.000 0.651 71 V HN 0.039 nan 8.190 nan 0.000 0.449 72 D N 0.262 120.665 120.400 0.004 0.000 2.116 72 D HA -0.183 4.456 4.640 -0.001 0.000 0.193 72 D C 2.149 178.451 176.300 0.003 0.000 0.998 72 D CA 1.691 55.700 54.000 0.014 0.000 0.836 72 D CB -0.201 40.623 40.800 0.041 0.000 0.951 72 D HN 0.388 nan 8.370 nan 0.000 0.449 73 A N 0.245 123.075 122.820 0.016 0.000 1.933 73 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 73 A C 2.281 179.852 177.584 -0.022 0.000 1.175 73 A CA 2.148 54.184 52.037 -0.003 0.000 0.628 73 A CB -0.882 18.120 19.000 0.003 0.000 0.814 73 A HN 0.287 nan 8.150 nan 0.000 0.444 74 A N -0.409 122.409 122.820 -0.003 0.000 1.877 74 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 74 A C 2.230 179.772 177.584 -0.070 0.000 1.186 74 A CA 1.824 53.853 52.037 -0.012 0.000 0.620 74 A CB -1.051 17.993 19.000 0.073 0.000 0.822 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N -0.196 119.671 119.914 -0.079 0.000 2.255 75 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 75 V C 2.652 178.644 176.094 -0.169 0.000 1.051 75 V CA 2.485 64.694 62.300 -0.152 0.000 1.018 75 V CB -0.834 30.937 31.823 -0.087 0.000 0.641 75 V HN 0.540 nan 8.190 nan 0.000 0.445 76 R N 0.059 120.503 120.500 -0.094 0.000 2.096 76 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 76 R C 2.448 178.696 176.300 -0.086 0.000 1.127 76 R CA 1.402 57.456 56.100 -0.078 0.000 0.968 76 R CB -0.879 29.397 30.300 -0.040 0.000 0.861 76 R HN 0.604 nan 8.270 nan 0.000 0.440 77 G N 0.728 109.479 108.800 -0.081 0.000 2.440 77 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 77 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 77 G C 1.398 176.238 174.900 -0.100 0.000 1.154 77 G CA 0.888 45.943 45.100 -0.076 0.000 0.767 77 G HN 0.220 nan 8.290 nan 0.000 0.552 78 I N 0.490 120.967 120.570 -0.155 0.000 2.127 78 I HA -0.177 3.993 4.170 -0.001 0.000 0.241 78 I C 2.653 178.655 176.117 -0.190 0.000 1.075 78 I CA 0.934 62.108 61.300 -0.210 0.000 1.334 78 I CB -0.191 37.553 38.000 -0.426 0.000 1.040 78 I HN 0.125 nan 8.210 nan 0.000 0.405 79 L N 0.158 121.257 121.223 -0.208 0.000 2.265 79 L HA -0.142 4.198 4.340 -0.001 0.000 0.215 79 L C 2.181 179.012 176.870 -0.064 0.000 1.117 79 L CA 1.003 55.766 54.840 -0.127 0.000 0.782 79 L CB -0.562 41.436 42.059 -0.102 0.000 0.914 79 L HN 0.265 nan 8.230 nan 0.000 0.441 80 R N -0.403 120.059 120.500 -0.064 0.000 2.317 80 R HA 0.093 4.433 4.340 -0.001 0.000 0.208 80 R C 0.499 176.780 176.300 -0.031 0.000 0.914 80 R CA -0.098 55.979 56.100 -0.039 0.000 1.060 80 R CB -0.220 30.059 30.300 -0.034 0.000 1.015 80 R HN 0.250 nan 8.270 nan 0.000 0.498 81 N N 0.802 119.479 118.700 -0.037 0.000 2.421 81 N HA 0.154 4.894 4.740 -0.001 0.000 0.285 81 N C 0.335 175.839 175.510 -0.009 0.000 1.027 81 N CA 0.043 53.079 53.050 -0.022 0.000 0.918 81 N CB 1.904 40.376 38.487 -0.026 0.000 1.152 81 N HN -0.011 nan 8.380 nan 0.000 0.485 82 A N 3.713 126.531 122.820 -0.003 0.000 2.066 82 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 82 A C 1.838 179.428 177.584 0.011 0.000 1.157 82 A CA 1.209 53.249 52.037 0.005 0.000 0.670 82 A CB -0.026 18.976 19.000 0.004 0.000 0.804 82 A HN 0.668 nan 8.150 nan 0.000 0.453 83 K N -0.559 119.847 120.400 0.011 0.000 2.211 83 K HA 0.274 4.593 4.320 -0.001 0.000 0.201 83 K C 1.594 178.210 176.600 0.027 0.000 1.052 83 K CA 0.670 56.967 56.287 0.018 0.000 0.973 83 K CB -0.169 32.341 32.500 0.017 0.000 0.766 83 K HN 0.489 nan 8.250 nan 0.000 0.466 84 L N -0.154 121.082 121.223 0.022 0.000 2.202 84 L HA 0.062 4.401 4.340 -0.001 0.000 0.205 84 L C 2.258 179.171 176.870 0.071 0.000 1.083 84 L CA 0.556 55.418 54.840 0.038 0.000 0.790 84 L CB -0.283 41.780 42.059 0.007 0.000 0.942 84 L HN 0.084 nan 8.230 nan 0.000 0.452 85 K N 0.785 121.211 120.400 0.043 0.000 2.059 85 K HA -0.201 4.118 4.320 -0.001 0.000 0.212 85 K C -0.549 176.129 176.600 0.129 0.000 1.050 85 K CA 1.976 58.308 56.287 0.074 0.000 0.927 85 K CB -0.834 31.687 32.500 0.035 0.000 0.714 85 K HN 0.189 nan 8.250 nan 0.000 0.447 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.494 178.849 177.300 0.091 0.000 1.149 86 P CA 0.979 64.125 63.100 0.077 0.000 0.817 86 P CB 0.000 31.728 31.700 0.046 0.000 0.785 87 V N -1.056 118.922 119.914 0.105 0.000 2.270 87 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 87 V C 2.497 178.683 176.094 0.153 0.000 1.043 87 V CA 1.663 64.028 62.300 0.108 0.000 1.014 87 V CB -1.553 30.327 31.823 0.096 0.000 0.645 87 V HN -0.022 nan 8.190 nan 0.000 0.447 88 Y N 1.417 121.749 120.300 0.052 0.000 2.207 88 Y HA -0.261 4.288 4.550 -0.003 0.000 0.287 88 Y C 2.296 178.230 175.900 0.056 0.000 1.156 88 Y CA 2.018 60.155 58.100 0.061 0.000 1.182 88 Y CB -0.247 38.239 38.460 0.043 0.000 0.979 88 Y HN 0.312 nan 8.280 nan 0.000 0.521 89 D N -0.941 119.560 120.400 0.168 0.000 2.219 89 D HA -0.136 4.503 4.640 -0.001 0.000 0.205 89 D C 2.297 178.603 176.300 0.010 0.000 0.970 89 D CA 1.442 55.485 54.000 0.072 0.000 0.851 89 D CB -0.310 40.555 40.800 0.107 0.000 0.943 89 D HN 0.492 nan 8.370 nan 0.000 0.488 90 S N -0.676 115.042 115.700 0.030 0.000 2.527 90 S HA 0.044 4.513 4.470 -0.001 0.000 0.222 90 S C 0.980 175.607 174.600 0.045 0.000 0.985 90 S CA -0.147 58.074 58.200 0.035 0.000 0.921 90 S CB -0.092 63.137 63.200 0.049 0.000 0.772 90 S HN 0.079 nan 8.310 nan 0.000 0.529 91 L N 3.002 124.224 121.223 -0.000 0.000 2.421 91 L HA 0.382 4.721 4.340 -0.001 0.000 0.263 91 L C 0.633 177.462 176.870 -0.068 0.000 1.122 91 L CA -0.928 53.918 54.840 0.010 0.000 0.804 91 L CB 0.545 42.578 42.059 -0.043 0.000 1.150 91 L HN 0.371 nan 8.230 nan 0.000 0.457 92 D N 1.179 121.546 120.400 -0.056 0.000 2.398 92 D HA 0.087 4.726 4.640 -0.001 0.000 0.247 92 D C 0.744 176.956 176.300 -0.146 0.000 1.227 92 D CA -0.126 53.819 54.000 -0.091 0.000 0.980 92 D CB 1.451 42.196 40.800 -0.092 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.691 123.442 122.820 -0.115 0.000 1.902 93 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 93 A C 2.430 179.926 177.584 -0.147 0.000 1.181 93 A CA 1.576 53.552 52.037 -0.101 0.000 0.623 93 A CB -0.952 18.034 19.000 -0.024 0.000 0.818 93 A HN 0.452 nan 8.150 nan 0.000 0.443 94 V N 0.070 119.840 119.914 -0.240 0.000 2.287 94 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 94 V C 2.589 178.376 176.094 -0.511 0.000 1.053 94 V CA 2.328 64.319 62.300 -0.516 0.000 1.027 94 V CB -0.884 30.495 31.823 -0.740 0.000 0.646 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.396 119.869 120.500 -0.390 0.000 2.148 95 R HA -0.080 4.259 4.340 -0.001 0.000 0.227 95 R C 2.517 178.681 176.300 -0.226 0.000 1.103 95 R CA 1.043 56.942 56.100 -0.335 0.000 0.983 95 R CB -0.312 29.878 30.300 -0.183 0.000 0.874 95 R HN 0.490 nan 8.270 nan 0.000 0.451 96 R N 0.258 120.632 120.500 -0.210 0.000 2.120 96 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 96 R C 2.269 178.560 176.300 -0.015 0.000 1.123 96 R CA 1.361 57.350 56.100 -0.186 0.000 0.975 96 R CB -0.288 29.774 30.300 -0.396 0.000 0.866 96 R HN 0.199 nan 8.270 nan 0.000 0.446 97 A N 1.106 123.869 122.820 -0.096 0.000 1.933 97 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 97 A C 2.348 179.849 177.584 -0.138 0.000 1.175 97 A CA 1.565 53.572 52.037 -0.050 0.000 0.628 97 A CB -0.545 18.484 19.000 0.049 0.000 0.814 97 A HN 0.390 nan 8.150 nan 0.000 0.444 98 A N -0.062 122.548 122.820 -0.351 0.000 1.902 98 A HA 0.144 4.463 4.320 -0.001 0.000 0.217 98 A C 2.489 179.887 177.584 -0.312 0.000 1.181 98 A CA 2.084 53.780 52.037 -0.569 0.000 0.623 98 A CB -0.961 17.126 19.000 -1.521 0.000 0.818 98 A HN 1.032 nan 8.150 nan 0.000 0.443 99 A N -0.164 122.627 122.820 -0.048 0.000 1.898 99 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 99 A C 2.109 179.770 177.584 0.128 0.000 1.181 99 A CA 1.471 53.653 52.037 0.242 0.000 0.620 99 A CB -0.572 18.655 19.000 0.378 0.000 0.819 99 A HN 0.494 nan 8.150 nan 0.000 0.442 100 I N -0.023 120.614 120.570 0.111 0.000 2.226 100 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 100 I C 2.512 178.671 176.117 0.070 0.000 1.100 100 I CA 1.311 62.655 61.300 0.074 0.000 1.374 100 I CB -0.450 37.582 38.000 0.053 0.000 1.057 100 I HN 0.408 nan 8.210 nan 0.000 0.413 101 N N 1.462 120.179 118.700 0.030 0.000 2.061 101 N HA -0.231 4.508 4.740 -0.001 0.000 0.193 101 N C 1.951 177.538 175.510 0.129 0.000 1.030 101 N CA 1.946 55.036 53.050 0.066 0.000 0.856 101 N CB -0.159 38.359 38.487 0.051 0.000 1.023 101 N HN 0.280 nan 8.380 nan 0.000 0.424 102 M N -0.083 119.550 119.600 0.055 0.000 2.108 102 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 102 M C 2.244 178.514 176.300 -0.051 0.000 1.066 102 M CA 1.235 56.493 55.300 -0.069 0.000 1.107 102 M CB -0.280 32.160 32.600 -0.267 0.000 1.356 102 M HN -0.036 nan 8.290 nan 0.000 0.406 103 V N -0.247 119.668 119.914 0.002 0.000 2.427 103 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 103 V C 2.092 178.225 176.094 0.065 0.000 1.051 103 V CA 1.769 64.070 62.300 0.002 0.000 1.048 103 V CB -0.759 31.062 31.823 -0.004 0.000 0.666 103 V HN 0.371 nan 8.190 nan 0.000 0.456 104 F N 0.507 120.447 119.950 -0.018 0.000 2.161 104 F HA -0.251 4.275 4.527 -0.002 0.000 0.300 104 F C 2.562 178.384 175.800 0.037 0.000 1.089 104 F CA 2.324 60.335 58.000 0.018 0.000 1.282 104 F CB -0.043 38.986 39.000 0.047 0.000 1.010 104 F HN 0.123 nan 8.300 nan 0.000 0.485 105 Q N 0.014 119.987 119.800 0.287 0.000 2.096 105 Q HA -0.146 4.193 4.340 -0.001 0.000 0.197 105 Q C 1.783 177.832 176.000 0.082 0.000 0.964 105 Q CA 1.783 57.714 55.803 0.213 0.000 0.838 105 Q CB 0.020 28.913 28.738 0.258 0.000 0.906 105 Q HN 0.632 nan 8.270 nan 0.000 0.444 106 M N -2.889 116.722 119.600 0.018 0.000 2.340 106 M HA 0.435 4.914 4.480 -0.001 0.000 0.345 106 M C 0.290 176.574 176.300 -0.026 0.000 1.008 106 M CA 0.259 55.557 55.300 -0.003 0.000 0.987 106 M CB 1.589 34.167 32.600 -0.036 0.000 1.598 106 M HN 0.068 nan 8.290 nan 0.000 0.569 107 G N 1.009 109.781 108.800 -0.048 0.000 2.733 107 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.686 107 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.686 107 G C -0.027 174.847 174.900 -0.042 0.000 1.373 107 G CA -0.475 44.594 45.100 -0.052 0.000 0.838 107 G HN 0.079 nan 8.290 nan 0.000 0.588 108 V N 1.472 121.361 119.914 -0.041 0.000 2.287 108 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 108 V C 3.174 179.260 176.094 -0.014 0.000 1.053 108 V CA 3.418 65.697 62.300 -0.034 0.000 1.027 108 V CB -1.069 30.731 31.823 -0.039 0.000 0.646 108 V HN 1.075 nan 8.190 nan 0.000 0.447 109 T N -0.028 114.520 114.554 -0.010 0.000 2.652 109 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 109 T C 1.915 176.635 174.700 0.033 0.000 1.039 109 T CA 1.572 63.675 62.100 0.006 0.000 1.153 109 T CB -0.938 67.929 68.868 -0.003 0.000 0.863 109 T HN 0.590 nan 8.240 nan 0.000 0.428 110 G N 1.209 110.031 108.800 0.036 0.000 2.459 110 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 110 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 110 G C 1.726 176.722 174.900 0.160 0.000 1.183 110 G CA 1.020 46.173 45.100 0.089 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.552 111 V N 1.627 121.559 119.914 0.030 0.000 2.358 111 V HA -0.087 4.032 4.120 -0.001 0.000 0.246 111 V C 3.309 179.457 176.094 0.091 0.000 1.047 111 V CA 1.833 64.106 62.300 -0.045 0.000 1.035 111 V CB -0.873 30.853 31.823 -0.161 0.000 0.658 111 V HN 0.470 nan 8.190 nan 0.000 0.452 112 A N 0.646 123.503 122.820 0.062 0.000 2.131 112 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 112 A C 2.284 179.926 177.584 0.096 0.000 1.158 112 A CA 1.658 53.731 52.037 0.060 0.000 0.665 112 A CB -0.927 18.090 19.000 0.028 0.000 0.795 112 A HN 0.560 nan 8.150 nan 0.000 0.460 113 G N -1.759 107.125 108.800 0.141 0.000 2.534 113 G HA2 0.042 4.002 3.960 -0.001 0.000 0.217 113 G HA3 0.042 4.002 3.960 -0.001 0.000 0.217 113 G C 0.446 175.394 174.900 0.081 0.000 1.128 113 G CA 0.049 45.207 45.100 0.096 0.000 0.784 113 G HN 0.388 nan 8.290 nan 0.000 0.542 114 F N 2.563 122.491 119.950 -0.037 0.000 2.668 114 F HA 0.202 4.727 4.527 -0.002 0.000 0.365 114 F C 2.037 177.816 175.800 -0.034 0.000 1.165 114 F CA -0.277 57.702 58.000 -0.035 0.000 1.344 114 F CB -0.623 38.341 39.000 -0.060 0.000 1.658 114 F HN -0.062 nan 8.300 nan 0.000 0.620 115 T N -0.774 113.822 114.554 0.071 0.000 2.624 115 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 115 T C 2.013 176.730 174.700 0.029 0.000 1.041 115 T CA 1.832 63.957 62.100 0.041 0.000 1.159 115 T CB -0.100 68.773 68.868 0.009 0.000 0.863 115 T HN 0.353 nan 8.240 nan 0.000 0.434 116 N N 1.074 119.783 118.700 0.016 0.000 2.166 116 N HA -0.025 4.714 4.740 -0.001 0.000 0.186 116 N C 2.170 177.689 175.510 0.016 0.000 1.019 116 N CA 1.063 54.116 53.050 0.006 0.000 0.856 116 N CB -0.496 37.987 38.487 -0.007 0.000 0.993 116 N HN 0.332 nan 8.380 nan 0.000 0.426 117 S N 1.361 117.097 115.700 0.059 0.000 2.383 117 S HA 0.047 4.516 4.470 -0.001 0.000 0.227 117 S C 2.164 176.752 174.600 -0.021 0.000 1.026 117 S CA 0.494 58.719 58.200 0.041 0.000 0.981 117 S CB -0.220 63.050 63.200 0.117 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 1.066 122.293 121.223 0.007 0.000 2.012 118 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 118 L C 2.802 179.657 176.870 -0.025 0.000 1.073 118 L CA 1.425 56.256 54.840 -0.016 0.000 0.748 118 L CB -0.461 41.610 42.059 0.021 0.000 0.891 118 L HN 0.259 nan 8.230 nan 0.000 0.431 119 R N 0.088 120.577 120.500 -0.019 0.000 2.083 119 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 119 R C 2.367 178.629 176.300 -0.063 0.000 1.137 119 R CA 1.670 57.750 56.100 -0.034 0.000 0.951 119 R CB -0.166 30.117 30.300 -0.028 0.000 0.851 119 R HN 0.270 nan 8.270 nan 0.000 0.434 120 M N 0.291 119.851 119.600 -0.066 0.000 2.117 120 M HA -0.188 4.291 4.480 -0.001 0.000 0.262 120 M C 2.190 178.400 176.300 -0.150 0.000 1.065 120 M CA 1.549 56.788 55.300 -0.102 0.000 1.114 120 M CB -0.147 32.409 32.600 -0.072 0.000 1.361 120 M HN 0.210 nan 8.290 nan 0.000 0.408 121 L N -0.516 120.647 121.223 -0.100 0.000 2.017 121 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 121 L C 2.610 179.425 176.870 -0.092 0.000 1.073 121 L CA 1.480 56.290 54.840 -0.050 0.000 0.745 121 L CB -0.723 41.309 42.059 -0.045 0.000 0.894 121 L HN 0.397 nan 8.230 nan 0.000 0.432 122 Q N 0.096 119.856 119.800 -0.066 0.000 2.135 122 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 122 Q C 1.989 177.914 176.000 -0.126 0.000 0.981 122 Q CA 1.528 57.298 55.803 -0.054 0.000 0.856 122 Q CB 0.072 28.793 28.738 -0.028 0.000 0.902 122 Q HN 0.541 nan 8.270 nan 0.000 0.425 123 Q N -0.064 119.630 119.800 -0.177 0.000 2.482 123 Q HA -0.005 4.334 4.340 -0.001 0.000 0.209 123 Q C -0.443 175.322 176.000 -0.392 0.000 0.961 123 Q CA 0.355 56.026 55.803 -0.221 0.000 0.945 123 Q CB 0.338 28.969 28.738 -0.179 0.000 1.012 123 Q HN 0.226 nan 8.270 nan 0.000 0.515 124 K N 0.116 120.113 120.400 -0.672 0.000 3.129 124 K HA -0.205 4.114 4.320 -0.001 0.000 0.273 124 K C -0.650 175.108 176.600 -1.405 0.000 1.123 124 K CA 0.527 55.910 56.287 -1.506 0.000 0.800 124 K CB -1.459 30.456 32.500 -0.976 0.000 1.238 124 K HN 0.243 nan 8.250 nan 0.000 0.492 125 R N 0.463 120.473 120.500 -0.817 0.000 3.235 125 R HA 0.100 4.440 4.340 -0.001 0.000 0.232 125 R C 0.696 176.840 176.300 -0.261 0.000 1.475 125 R CA -0.300 55.528 56.100 -0.454 0.000 1.405 125 R CB -0.223 29.931 30.300 -0.243 0.000 1.266 125 R HN 0.290 nan 8.270 nan 0.000 0.650 126 W N 0.588 121.886 121.300 -0.002 0.000 2.335 126 W HA -0.174 4.486 4.660 0.000 0.000 0.311 126 W C 1.233 177.761 176.519 0.014 0.000 1.213 126 W CA 0.366 57.717 57.345 0.011 0.000 1.274 126 W CB -0.030 29.447 29.460 0.028 0.000 1.148 126 W HN 0.369 nan 8.180 nan 0.000 0.498 127 D N 0.312 120.843 120.400 0.218 0.000 2.144 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 127 D C 1.767 178.115 176.300 0.080 0.000 0.984 127 D CA 1.477 55.555 54.000 0.130 0.000 0.834 127 D CB -0.471 40.383 40.800 0.091 0.000 0.955 127 D HN 0.293 nan 8.370 nan 0.000 0.465 128 E N 0.372 120.599 120.200 0.045 0.000 2.072 128 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 128 E C 2.089 178.704 176.600 0.025 0.000 0.985 128 E CA 0.935 57.345 56.400 0.016 0.000 0.801 128 E CB -0.043 29.645 29.700 -0.019 0.000 0.750 128 E HN 0.201 nan 8.360 nan 0.000 0.452 129 A N 1.475 124.318 122.820 0.038 0.000 1.933 129 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 129 A C 2.393 180.018 177.584 0.068 0.000 1.175 129 A CA 1.628 53.686 52.037 0.035 0.000 0.628 129 A CB -0.693 18.321 19.000 0.023 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.526 122.357 122.820 0.104 0.000 1.883 130 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 130 A C 2.257 179.878 177.584 0.061 0.000 1.186 130 A CA 1.948 54.056 52.037 0.119 0.000 0.624 130 A CB -0.990 18.091 19.000 0.135 0.000 0.822 130 A HN 0.395 nan 8.150 nan 0.000 0.444 131 V N 1.011 120.945 119.914 0.035 0.000 2.261 131 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 131 V C 2.512 178.603 176.094 -0.006 0.000 1.047 131 V CA 2.150 64.445 62.300 -0.008 0.000 1.015 131 V CB -0.914 30.905 31.823 -0.007 0.000 0.642 131 V HN 0.750 nan 8.190 nan 0.000 0.446 132 N N 0.137 118.851 118.700 0.025 0.000 2.166 132 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 132 N C 1.858 177.432 175.510 0.106 0.000 1.019 132 N CA 1.327 54.402 53.050 0.040 0.000 0.856 132 N CB -0.077 38.435 38.487 0.042 0.000 0.993 132 N HN 0.432 nan 8.380 nan 0.000 0.426 133 L N 0.677 121.997 121.223 0.162 0.000 2.191 133 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 133 L C 2.381 179.456 176.870 0.343 0.000 1.103 133 L CA 0.988 56.043 54.840 0.360 0.000 0.769 133 L CB -0.280 42.026 42.059 0.411 0.000 0.908 133 L HN 0.168 nan 8.230 nan 0.000 0.438 134 A N -0.750 122.090 122.820 0.033 0.000 2.167 134 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 134 A C 1.244 178.674 177.584 -0.258 0.000 1.151 134 A CA 0.520 52.326 52.037 -0.385 0.000 0.735 134 A CB -0.167 18.337 19.000 -0.826 0.000 0.802 134 A HN 0.224 nan 8.150 nan 0.000 0.467 135 K N 1.946 122.317 120.400 -0.048 0.000 2.502 135 K HA 0.225 4.544 4.320 -0.001 0.000 0.244 135 K C -0.633 176.003 176.600 0.060 0.000 1.249 135 K CA 0.238 56.520 56.287 -0.008 0.000 1.193 135 K CB -0.259 32.230 32.500 -0.019 0.000 1.674 135 K HN 0.504 nan 8.250 nan 0.000 0.302 136 S N -1.106 114.684 115.700 0.151 0.000 2.547 136 S HA 0.269 4.738 4.470 -0.001 0.000 0.270 136 S C 0.561 175.326 174.600 0.274 0.000 1.150 136 S CA -1.134 57.194 58.200 0.213 0.000 0.850 136 S CB 2.171 65.633 63.200 0.436 0.000 1.118 136 S HN 0.481 nan 8.310 nan 0.000 0.461 137 R N -0.001 120.634 120.500 0.225 0.000 2.091 137 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 137 R C 1.838 178.328 176.300 0.317 0.000 1.136 137 R CA 2.091 58.323 56.100 0.220 0.000 0.959 137 R CB -0.496 29.905 30.300 0.169 0.000 0.856 137 R HN 0.800 nan 8.270 nan 0.000 0.437 138 W N 0.763 122.195 121.300 0.220 0.000 2.302 138 W HA -0.329 4.331 4.660 0.000 0.000 0.320 138 W C 1.900 178.554 176.519 0.226 0.000 1.241 138 W CA 2.060 59.551 57.345 0.243 0.000 1.264 138 W CB -1.014 28.665 29.460 0.365 0.000 1.154 138 W HN 0.232 nan 8.180 nan 0.000 0.483 139 Y N 1.351 121.669 120.300 0.030 0.000 2.200 139 Y HA -0.193 4.356 4.550 -0.001 0.000 0.290 139 Y C 2.239 178.060 175.900 -0.131 0.000 1.137 139 Y CA 2.674 60.612 58.100 -0.269 0.000 1.163 139 Y CB -0.976 37.414 38.460 -0.115 0.000 0.988 139 Y HN 0.018 nan 8.280 nan 0.000 0.518 140 N N -0.540 118.248 118.700 0.147 0.000 2.166 140 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 140 N C 1.671 177.151 175.510 -0.050 0.000 1.019 140 N CA 1.450 54.527 53.050 0.045 0.000 0.856 140 N CB -0.048 38.511 38.487 0.119 0.000 0.993 140 N HN 0.380 nan 8.380 nan 0.000 0.426 141 Q N -0.607 119.187 119.800 -0.010 0.000 2.163 141 Q HA 0.046 4.385 4.340 -0.001 0.000 0.198 141 Q C 0.517 176.473 176.000 -0.073 0.000 0.954 141 Q CA 1.073 56.867 55.803 -0.015 0.000 0.851 141 Q CB 0.057 28.829 28.738 0.056 0.000 0.928 141 Q HN 0.424 nan 8.270 nan 0.000 0.459 142 T N -1.643 112.828 114.554 -0.138 0.000 3.401 142 T HA 0.284 4.633 4.350 -0.001 0.000 0.341 142 T C -2.268 172.214 174.700 -0.362 0.000 1.674 142 T CA -1.613 60.382 62.100 -0.176 0.000 1.600 142 T CB 1.328 70.158 68.868 -0.064 0.000 0.974 142 T HN -0.106 nan 8.240 nan 0.000 0.672 143 P HA -0.118 nan 4.420 nan 0.000 0.215 143 P C 1.228 178.259 177.300 -0.448 0.000 1.153 143 P CA 1.190 63.896 63.100 -0.657 0.000 0.853 143 P CB 0.201 31.540 31.700 -0.600 0.000 0.788 144 N N -0.461 118.075 118.700 -0.274 0.000 2.188 144 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 144 N C 2.038 177.444 175.510 -0.174 0.000 1.018 144 N CA 0.758 53.692 53.050 -0.195 0.000 0.858 144 N CB -0.586 37.819 38.487 -0.136 0.000 0.989 144 N HN 0.211 nan 8.380 nan 0.000 0.426 145 R N 0.974 121.380 120.500 -0.157 0.000 2.057 145 R HA 0.046 4.386 4.340 -0.001 0.000 0.229 145 R C 2.038 178.268 176.300 -0.116 0.000 1.136 145 R CA 1.176 57.231 56.100 -0.075 0.000 0.952 145 R CB -0.227 30.085 30.300 0.021 0.000 0.848 145 R HN 0.122 nan 8.270 nan 0.000 0.430 146 A N 1.774 124.376 122.820 -0.363 0.000 1.917 146 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 146 A C 2.031 179.454 177.584 -0.270 0.000 1.182 146 A CA 1.851 53.457 52.037 -0.717 0.000 0.633 146 A CB -0.429 17.787 19.000 -1.307 0.000 0.819 146 A HN 0.375 nan 8.150 nan 0.000 0.448 147 K N -0.769 119.520 120.400 -0.184 0.000 2.063 147 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 147 K C 2.306 178.890 176.600 -0.025 0.000 1.048 147 K CA 1.509 57.779 56.287 -0.029 0.000 0.928 147 K CB -0.229 32.247 32.500 -0.039 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.549 120.996 120.500 -0.088 0.000 2.081 148 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 148 R C 2.349 178.670 176.300 0.035 0.000 1.131 148 R CA 1.212 57.223 56.100 -0.148 0.000 0.960 148 R CB -0.376 29.692 30.300 -0.388 0.000 0.856 148 R HN 0.023 nan 8.270 nan 0.000 0.436 149 V N 1.246 121.249 119.914 0.149 0.000 2.358 149 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 149 V C 2.240 178.454 176.094 0.199 0.000 1.047 149 V CA 1.565 63.993 62.300 0.213 0.000 1.035 149 V CB -0.326 31.737 31.823 0.401 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N -0.045 120.709 120.570 0.306 0.000 2.226 150 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 150 I C 2.527 178.782 176.117 0.229 0.000 1.100 150 I CA 1.780 63.302 61.300 0.369 0.000 1.374 150 I CB -0.566 37.602 38.000 0.281 0.000 1.057 150 I HN 0.293 nan 8.210 nan 0.000 0.413 151 T N -0.030 114.595 114.554 0.119 0.000 2.833 151 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 151 T C 1.865 176.570 174.700 0.009 0.000 1.054 151 T CA 1.899 64.034 62.100 0.057 0.000 1.135 151 T CB -0.262 68.616 68.868 0.017 0.000 0.869 151 T HN 0.385 nan 8.240 nan 0.000 0.466 152 T N 1.273 115.815 114.554 -0.019 0.000 2.777 152 T HA 0.035 4.384 4.350 -0.001 0.000 0.266 152 T C 1.575 176.134 174.700 -0.234 0.000 1.040 152 T CA 0.935 62.931 62.100 -0.174 0.000 1.141 152 T CB -0.459 68.287 68.868 -0.204 0.000 0.868 152 T HN 0.397 nan 8.240 nan 0.000 0.444 153 F N 0.953 120.845 119.950 -0.096 0.000 2.146 153 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 153 F C 2.800 178.467 175.800 -0.222 0.000 1.096 153 F CA 0.695 58.609 58.000 -0.144 0.000 1.275 153 F CB -0.075 38.944 39.000 0.032 0.000 1.008 153 F HN -0.055 nan 8.300 nan 0.000 0.480 154 R N 0.135 120.715 120.500 0.134 0.000 2.081 154 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 154 R C 2.087 178.312 176.300 -0.125 0.000 1.131 154 R CA 2.059 58.201 56.100 0.070 0.000 0.960 154 R CB -0.409 29.952 30.300 0.102 0.000 0.856 154 R HN 0.344 nan 8.270 nan 0.000 0.436 155 T N -4.463 109.990 114.554 -0.167 0.000 3.022 155 T HA 0.187 4.536 4.350 -0.001 0.000 0.250 155 T C 1.269 175.785 174.700 -0.307 0.000 1.060 155 T CA 0.435 62.415 62.100 -0.201 0.000 1.013 155 T CB 0.737 69.534 68.868 -0.118 0.000 0.982 155 T HN 0.378 nan 8.240 nan 0.000 0.508 156 G N 2.032 110.582 108.800 -0.417 0.000 2.233 156 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.270 156 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.270 156 G C 0.269 174.934 174.900 -0.391 0.000 1.011 156 G CA 0.949 45.779 45.100 -0.449 0.000 0.762 156 G HN 1.226 nan 8.290 nan 0.000 0.511 157 T N -4.810 109.538 114.554 -0.344 0.000 2.910 157 T HA 0.575 4.924 4.350 -0.001 0.000 0.287 157 T C 0.432 174.926 174.700 -0.344 0.000 1.050 157 T CA -0.533 61.391 62.100 -0.294 0.000 1.011 157 T CB 1.351 70.155 68.868 -0.106 0.000 1.195 157 T HN 0.252 nan 8.240 nan 0.000 0.540 158 W N 0.301 121.600 121.300 -0.002 0.000 3.388 158 W HA 0.248 4.908 4.660 -0.001 0.000 0.324 158 W C 0.877 177.453 176.519 0.094 0.000 1.250 158 W CA -0.525 56.854 57.345 0.056 0.000 1.809 158 W CB -0.016 29.462 29.460 0.031 0.000 1.083 158 W HN 0.723 nan 8.180 nan 0.000 0.685 159 D N 0.740 121.248 120.400 0.180 0.000 2.190 159 D HA -0.216 4.424 4.640 -0.001 0.000 0.200 159 D C 2.179 178.543 176.300 0.106 0.000 0.992 159 D CA 1.613 55.692 54.000 0.131 0.000 0.854 159 D CB -0.579 40.257 40.800 0.059 0.000 0.936 159 D HN 0.219 nan 8.370 nan 0.000 0.462 160 A N -0.445 122.424 122.820 0.083 0.000 2.121 160 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 160 A C 1.222 178.679 177.584 -0.212 0.000 1.154 160 A CA 0.766 52.748 52.037 -0.092 0.000 0.679 160 A CB -0.532 18.362 19.000 -0.176 0.000 0.795 160 A HN 0.277 nan 8.150 nan 0.000 0.458 161 Y N -0.112 120.255 120.300 0.113 0.000 2.467 161 Y HA 0.176 4.725 4.550 -0.001 0.000 0.250 161 Y C 0.766 176.700 175.900 0.056 0.000 1.155 161 Y CA 0.170 58.327 58.100 0.095 0.000 1.249 161 Y CB 0.105 38.651 38.460 0.144 0.000 1.146 161 Y HN 0.503 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.527 32.500 0.045 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543