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 1d9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQDRWDEAA 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 0.000 175.844 176.300 -0.760 0.000 1.140 1 M CA 0.000 54.749 55.300 -0.918 0.000 0.988 1 M CB 0.000 31.425 32.600 -1.959 0.000 1.302 2 N N 1.809 120.149 118.700 -0.601 0.000 2.934 2 N HA 0.476 5.215 4.740 -0.001 0.000 0.253 2 N C -0.121 175.262 175.510 -0.211 0.000 1.466 2 N CA -0.810 52.106 53.050 -0.223 0.000 0.858 2 N CB 0.321 38.794 38.487 -0.023 0.000 1.459 2 N HN 0.588 nan 8.380 nan 0.000 0.532 3 I N -0.320 120.210 120.570 -0.068 0.000 2.248 3 I HA -0.041 4.128 4.170 -0.001 0.000 0.248 3 I C 1.054 177.004 176.117 -0.279 0.000 1.107 3 I CA 1.425 62.618 61.300 -0.179 0.000 1.373 3 I CB -0.558 37.293 38.000 -0.249 0.000 1.055 3 I HN 0.622 nan 8.210 nan 0.000 0.418 4 F N 0.722 120.602 119.950 -0.118 0.000 2.128 4 F HA -0.129 4.398 4.527 -0.001 0.000 0.295 4 F C 2.528 178.362 175.800 0.057 0.000 1.100 4 F CA 1.668 59.650 58.000 -0.030 0.000 1.260 4 F CB -0.545 38.425 39.000 -0.049 0.000 1.009 4 F HN 0.078 nan 8.300 nan 0.000 0.476 5 E N -0.111 120.152 120.200 0.104 0.000 2.077 5 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 5 E C 2.214 178.741 176.600 -0.121 0.000 0.989 5 E CA 1.302 57.682 56.400 -0.033 0.000 0.800 5 E CB -0.225 29.369 29.700 -0.178 0.000 0.746 5 E HN 0.393 nan 8.360 nan 0.000 0.452 6 M N 0.522 119.968 119.600 -0.257 0.000 2.099 6 M HA -0.170 4.310 4.480 -0.001 0.000 0.262 6 M C 2.046 178.257 176.300 -0.149 0.000 1.067 6 M CA 1.441 56.516 55.300 -0.376 0.000 1.124 6 M CB 0.041 32.374 32.600 -0.446 0.000 1.353 6 M HN 0.120 nan 8.290 nan 0.000 0.410 7 L N -0.199 120.964 121.223 -0.100 0.000 2.141 7 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 7 L C 2.600 179.447 176.870 -0.038 0.000 1.094 7 L CA 0.895 55.689 54.840 -0.076 0.000 0.763 7 L CB -0.565 41.398 42.059 -0.161 0.000 0.908 7 L HN 0.319 nan 8.230 nan 0.000 0.437 8 R N 0.848 121.361 120.500 0.022 0.000 2.120 8 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 8 R C 1.961 178.236 176.300 -0.041 0.000 1.123 8 R CA 1.655 57.711 56.100 -0.075 0.000 0.975 8 R CB -0.526 29.777 30.300 0.004 0.000 0.866 8 R HN 0.295 nan 8.270 nan 0.000 0.446 9 I N 0.251 120.832 120.570 0.017 0.000 2.286 9 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 9 I C 1.377 177.548 176.117 0.089 0.000 1.104 9 I CA 1.466 62.808 61.300 0.069 0.000 1.397 9 I CB -0.240 37.858 38.000 0.164 0.000 1.072 9 I HN 0.178 nan 8.210 nan 0.000 0.417 10 D N 0.405 120.878 120.400 0.122 0.000 2.183 10 D HA -0.118 4.521 4.640 -0.001 0.000 0.203 10 D C 1.944 178.290 176.300 0.076 0.000 0.969 10 D CA 1.009 55.084 54.000 0.124 0.000 0.842 10 D CB -0.013 40.891 40.800 0.172 0.000 0.957 10 D HN 0.371 nan 8.370 nan 0.000 0.484 11 E N 0.121 120.340 120.200 0.033 0.000 2.415 11 E HA 0.228 4.577 4.350 -0.001 0.000 0.197 11 E C 1.318 177.921 176.600 0.005 0.000 1.007 11 E CA 0.315 56.747 56.400 0.054 0.000 0.890 11 E CB 0.972 30.705 29.700 0.054 0.000 0.891 11 E HN 0.173 nan 8.360 nan 0.000 0.496 12 G N 1.763 110.536 108.800 -0.044 0.000 2.782 12 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.228 12 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.228 12 G C -0.962 173.878 174.900 -0.101 0.000 1.372 12 G CA -0.146 44.908 45.100 -0.076 0.000 0.862 12 G HN 0.185 nan 8.290 nan 0.000 0.547 13 L N -0.254 120.905 121.223 -0.107 0.000 2.470 13 L HA 0.899 5.238 4.340 -0.001 0.000 0.268 13 L C -0.316 176.503 176.870 -0.084 0.000 0.964 13 L CA -0.841 53.947 54.840 -0.086 0.000 0.839 13 L CB 1.829 43.838 42.059 -0.085 0.000 1.276 13 L HN 0.875 nan 8.230 nan 0.000 0.403 14 R N 5.460 125.939 120.500 -0.034 0.000 2.621 14 R HA 0.482 4.821 4.340 -0.001 0.000 0.284 14 R C -0.280 176.069 176.300 0.081 0.000 0.998 14 R CA -0.700 55.380 56.100 -0.033 0.000 0.895 14 R CB 1.994 32.183 30.300 -0.186 0.000 1.195 14 R HN 0.771 nan 8.270 nan 0.000 0.450 15 L N 1.121 122.379 121.223 0.058 0.000 2.592 15 L HA 0.229 4.568 4.340 -0.001 0.000 0.227 15 L C 0.727 177.650 176.870 0.089 0.000 1.127 15 L CA 0.494 55.376 54.840 0.070 0.000 0.884 15 L CB -0.044 42.038 42.059 0.038 0.000 1.065 15 L HN 0.347 nan 8.230 nan 0.000 0.457 16 K N 1.083 121.559 120.400 0.128 0.000 2.318 16 K HA 0.423 4.743 4.320 -0.001 0.000 0.249 16 K C -0.246 176.485 176.600 0.219 0.000 0.942 16 K CA -0.773 55.594 56.287 0.134 0.000 0.808 16 K CB 2.116 34.675 32.500 0.098 0.000 1.189 16 K HN -0.127 nan 8.250 nan 0.000 0.428 17 I N 4.524 125.181 120.570 0.145 0.000 2.775 17 I HA -0.043 4.126 4.170 -0.001 0.000 0.290 17 I C -0.115 176.156 176.117 0.255 0.000 1.203 17 I CA 0.336 61.720 61.300 0.140 0.000 1.433 17 I CB -0.294 37.726 38.000 0.034 0.000 1.354 17 I HN 0.628 nan 8.210 nan 0.000 0.579 18 Y N 4.165 124.566 120.300 0.169 0.000 2.644 18 Y HA 0.607 5.156 4.550 -0.001 0.000 0.338 18 Y C -1.111 174.902 175.900 0.188 0.000 1.119 18 Y CA -1.531 56.665 58.100 0.161 0.000 1.060 18 Y CB 1.056 39.573 38.460 0.095 0.000 1.294 18 Y HN 0.288 nan 8.280 nan 0.000 0.472 19 K N 2.429 122.948 120.400 0.198 0.000 2.183 19 K HA 0.194 4.513 4.320 -0.001 0.000 0.274 19 K C -0.767 175.892 176.600 0.099 0.000 1.009 19 K CA -0.759 55.526 56.287 -0.004 0.000 0.888 19 K CB 0.909 33.359 32.500 -0.083 0.000 1.078 19 K HN 0.867 nan 8.250 nan 0.000 0.459 20 D N 0.815 121.211 120.400 -0.007 0.000 2.440 20 D HA -0.054 4.585 4.640 -0.001 0.000 0.269 20 D C 0.949 177.268 176.300 0.031 0.000 1.249 20 D CA -0.178 53.888 54.000 0.110 0.000 1.055 20 D CB 0.082 40.945 40.800 0.105 0.000 1.104 20 D HN 0.354 nan 8.370 nan 0.000 0.561 21 T N -1.468 113.116 114.554 0.050 0.000 2.881 21 T HA -0.112 4.238 4.350 -0.001 0.000 0.270 21 T C 1.044 175.687 174.700 -0.093 0.000 1.068 21 T CA 1.036 63.135 62.100 -0.002 0.000 1.131 21 T CB -0.192 68.693 68.868 0.028 0.000 0.871 21 T HN 0.309 nan 8.240 nan 0.000 0.479 22 E N -0.087 120.001 120.200 -0.187 0.000 2.489 22 E HA 0.209 4.558 4.350 -0.001 0.000 0.193 22 E C 1.501 177.707 176.600 -0.656 0.000 1.057 22 E CA 0.548 56.702 56.400 -0.410 0.000 0.866 22 E CB 0.115 29.439 29.700 -0.626 0.000 0.916 22 E HN 0.603 nan 8.360 nan 0.000 0.500 23 G N 0.951 109.482 108.800 -0.449 0.000 2.157 23 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.239 23 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.239 23 G C -0.063 174.567 174.900 -0.450 0.000 0.982 23 G CA 0.042 44.898 45.100 -0.406 0.000 0.650 23 G HN 0.295 nan 8.290 nan 0.000 0.527 24 Y N -0.727 119.460 120.300 -0.189 0.000 2.376 24 Y HA 0.599 5.148 4.550 -0.001 0.000 0.325 24 Y C 0.937 176.686 175.900 -0.252 0.000 1.199 24 Y CA -1.449 56.505 58.100 -0.244 0.000 1.206 24 Y CB 0.869 39.260 38.460 -0.115 0.000 1.229 24 Y HN 0.135 nan 8.280 nan 0.000 0.480 25 Y N 1.626 121.983 120.300 0.095 0.000 2.544 25 Y HA 0.150 4.699 4.550 -0.001 0.000 0.330 25 Y C 0.341 176.155 175.900 -0.144 0.000 1.136 25 Y CA 0.304 58.372 58.100 -0.054 0.000 1.417 25 Y CB 0.422 38.872 38.460 -0.017 0.000 1.229 25 Y HN 0.538 nan 8.280 nan 0.000 0.532 26 T N 4.842 119.293 114.554 -0.171 0.000 2.864 26 T HA 0.660 5.009 4.350 -0.001 0.000 0.299 26 T C -1.273 173.184 174.700 -0.404 0.000 1.166 26 T CA -0.728 61.171 62.100 -0.335 0.000 1.007 26 T CB 2.194 70.730 68.868 -0.554 0.000 1.219 26 T HN 0.538 nan 8.240 nan 0.000 0.506 27 I N -0.470 120.079 120.570 -0.035 0.000 3.093 27 I HA 0.598 4.767 4.170 -0.001 0.000 0.308 27 I C 0.580 176.885 176.117 0.314 0.000 1.303 27 I CA 0.379 61.790 61.300 0.186 0.000 0.975 27 I CB 1.613 39.700 38.000 0.145 0.000 1.286 27 I HN 0.928 nan 8.210 nan 0.000 0.459 28 G N 4.309 113.288 108.800 0.300 0.000 2.536 28 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.280 28 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.280 28 G C -0.189 174.809 174.900 0.162 0.000 1.152 28 G CA 0.340 45.552 45.100 0.187 0.000 0.970 28 G HN 0.749 nan 8.290 nan 0.000 0.549 29 I N 2.588 123.217 120.570 0.098 0.000 2.523 29 I HA 0.503 4.672 4.170 -0.001 0.000 0.281 29 I C 1.287 177.527 176.117 0.205 0.000 1.126 29 I CA 0.731 61.999 61.300 -0.053 0.000 1.187 29 I CB 0.527 38.143 38.000 -0.641 0.000 1.478 29 I HN 1.858 nan 8.210 nan 0.000 0.522 30 G N 3.007 111.994 108.800 0.313 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G C 0.128 175.227 174.900 0.331 0.000 1.025 30 G CA 0.109 45.451 45.100 0.403 0.000 0.769 30 G HN 0.756 nan 8.290 nan 0.000 0.507 31 H N -0.422 118.766 119.070 0.197 0.000 2.782 31 H HA 0.547 5.102 4.556 -0.001 0.000 0.285 31 H C 0.620 175.964 175.328 0.027 0.000 1.093 31 H CA -0.848 55.261 56.048 0.101 0.000 1.410 31 H CB 0.553 30.386 29.762 0.119 0.000 1.439 31 H HN 0.369 nan 8.280 nan 0.000 0.469 32 L N 5.638 126.571 121.223 -0.482 0.000 2.455 32 L HA 0.079 4.418 4.340 -0.001 0.000 0.272 32 L C -0.200 176.465 176.870 -0.342 0.000 1.174 32 L CA 0.446 55.092 54.840 -0.323 0.000 0.869 32 L CB 0.315 42.236 42.059 -0.229 0.000 1.130 32 L HN 0.885 nan 8.230 nan 0.000 0.474 33 L N 3.004 124.164 121.223 -0.106 0.000 2.269 33 L HA 0.280 4.619 4.340 -0.001 0.000 0.200 33 L C 0.749 177.602 176.870 -0.028 0.000 1.069 33 L CA 0.712 55.543 54.840 -0.015 0.000 0.804 33 L CB 0.063 42.156 42.059 0.056 0.000 0.987 33 L HN 0.802 nan 8.230 nan 0.000 0.468 34 T N -1.930 112.619 114.554 -0.009 0.000 2.893 34 T HA 0.178 4.527 4.350 -0.001 0.000 0.337 34 T C -0.479 174.173 174.700 -0.079 0.000 1.587 34 T CA -0.662 61.417 62.100 -0.035 0.000 1.066 34 T CB 1.402 70.286 68.868 0.028 0.000 1.414 34 T HN -0.036 nan 8.240 nan 0.000 0.488 35 K N 1.189 121.458 120.400 -0.217 0.000 2.444 35 K HA 0.161 4.480 4.320 -0.001 0.000 0.193 35 K C 0.940 177.505 176.600 -0.059 0.000 1.024 35 K CA -0.031 55.998 56.287 -0.430 0.000 1.077 35 K CB 0.347 32.480 32.500 -0.612 0.000 0.833 35 K HN 0.505 nan 8.250 nan 0.000 0.517 36 S N 1.776 117.499 115.700 0.038 0.000 2.584 36 S HA 0.156 4.626 4.470 -0.001 0.000 0.273 36 S C -1.726 173.011 174.600 0.230 0.000 1.311 36 S CA -1.416 56.850 58.200 0.111 0.000 1.034 36 S CB 1.079 64.328 63.200 0.082 0.000 0.939 36 S HN -0.118 nan 8.310 nan 0.000 0.513 37 P HA 0.004 nan 4.420 nan 0.000 0.222 37 P C 0.416 177.913 177.300 0.328 0.000 1.147 37 P CA 0.520 63.731 63.100 0.185 0.000 0.790 37 P CB -0.152 31.612 31.700 0.106 0.000 0.780 38 S N 0.020 115.869 115.700 0.248 0.000 2.481 38 S HA 0.132 4.602 4.470 -0.001 0.000 0.276 38 S C 1.091 175.714 174.600 0.037 0.000 1.247 38 S CA -0.684 57.606 58.200 0.151 0.000 1.053 38 S CB -0.124 63.111 63.200 0.059 0.000 0.925 38 S HN -0.132 nan 8.310 nan 0.000 0.491 39 L N 6.109 127.297 121.223 -0.059 0.000 2.201 39 L HA 0.077 4.416 4.340 -0.001 0.000 0.212 39 L C 1.701 178.417 176.870 -0.256 0.000 1.105 39 L CA 1.735 56.336 54.840 -0.399 0.000 0.775 39 L CB -0.719 41.218 42.059 -0.204 0.000 0.913 39 L HN 0.619 nan 8.230 nan 0.000 0.440 40 N N 0.269 118.901 118.700 -0.113 0.000 2.142 40 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 40 N C 1.898 177.359 175.510 -0.082 0.000 1.023 40 N CA 1.467 54.467 53.050 -0.083 0.000 0.852 40 N CB -0.488 37.976 38.487 -0.039 0.000 0.998 40 N HN 0.483 nan 8.380 nan 0.000 0.424 41 A N 0.659 123.442 122.820 -0.062 0.000 1.978 41 A HA -0.052 4.267 4.320 -0.001 0.000 0.220 41 A C 2.274 179.817 177.584 -0.068 0.000 1.170 41 A CA 1.984 53.997 52.037 -0.040 0.000 0.636 41 A CB -0.820 18.179 19.000 -0.002 0.000 0.810 41 A HN 0.326 nan 8.150 nan 0.000 0.448 42 A N -0.481 122.248 122.820 -0.151 0.000 1.897 42 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 42 A C 2.088 179.592 177.584 -0.133 0.000 1.181 42 A CA 1.783 53.711 52.037 -0.182 0.000 0.620 42 A CB -0.361 18.364 19.000 -0.458 0.000 0.821 42 A HN 0.498 nan 8.150 nan 0.000 0.443 43 K N -0.213 120.100 120.400 -0.145 0.000 2.097 43 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 43 K C 2.457 179.026 176.600 -0.052 0.000 1.049 43 K CA 1.393 57.626 56.287 -0.090 0.000 0.933 43 K CB -0.180 32.270 32.500 -0.083 0.000 0.717 43 K HN 0.481 nan 8.250 nan 0.000 0.442 44 S N 0.805 116.475 115.700 -0.049 0.000 2.356 44 S HA -0.164 4.306 4.470 -0.001 0.000 0.223 44 S C 1.808 176.399 174.600 -0.016 0.000 1.032 44 S CA 1.175 59.359 58.200 -0.027 0.000 1.005 44 S CB -0.150 63.037 63.200 -0.022 0.000 0.867 44 S HN 0.189 nan 8.310 nan 0.000 0.449 45 E N 0.876 121.067 120.200 -0.015 0.000 2.118 45 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 45 E C 2.089 178.700 176.600 0.017 0.000 0.992 45 E CA 1.000 57.403 56.400 0.006 0.000 0.804 45 E CB -0.636 29.072 29.700 0.012 0.000 0.741 45 E HN 0.520 nan 8.360 nan 0.000 0.458 46 L N 1.892 123.119 121.223 0.006 0.000 2.017 46 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 46 L C 1.531 178.402 176.870 0.001 0.000 1.073 46 L CA 1.935 56.783 54.840 0.014 0.000 0.745 46 L CB -0.477 41.582 42.059 0.000 0.000 0.894 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.267 120.129 120.400 -0.006 0.000 2.144 47 D HA -0.232 4.407 4.640 -0.001 0.000 0.199 47 D C 2.084 178.382 176.300 -0.004 0.000 0.984 47 D CA 1.443 55.440 54.000 -0.006 0.000 0.834 47 D CB -0.116 40.679 40.800 -0.008 0.000 0.955 47 D HN 0.458 nan 8.370 nan 0.000 0.465 48 K N 0.935 121.335 120.400 -0.000 0.000 2.097 48 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 48 K C 1.975 178.578 176.600 0.004 0.000 1.049 48 K CA 1.347 57.635 56.287 0.002 0.000 0.933 48 K CB -0.017 32.486 32.500 0.006 0.000 0.717 48 K HN 0.019 nan 8.250 nan 0.000 0.442 49 A N 0.930 123.754 122.820 0.007 0.000 1.930 49 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 49 A C 1.951 179.520 177.584 -0.025 0.000 1.175 49 A CA 1.079 53.113 52.037 -0.005 0.000 0.627 49 A CB -0.236 18.756 19.000 -0.013 0.000 0.815 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 I N -1.770 118.788 120.570 -0.020 0.000 3.228 50 I HA 0.119 4.288 4.170 -0.001 0.000 0.279 50 I C 1.770 177.881 176.117 -0.011 0.000 1.221 50 I CA 1.402 62.690 61.300 -0.020 0.000 1.458 50 I CB -0.958 37.032 38.000 -0.017 0.000 1.105 50 I HN 0.512 nan 8.210 nan 0.000 0.445 51 G N 2.761 111.557 108.800 -0.007 0.000 2.131 51 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.223 51 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.223 51 G C 0.371 175.268 174.900 -0.004 0.000 0.990 51 G CA 0.394 45.491 45.100 -0.005 0.000 0.671 51 G HN 0.563 nan 8.290 nan 0.000 0.521 52 R N -1.875 118.623 120.500 -0.004 0.000 2.733 52 R HA 0.534 4.873 4.340 -0.001 0.000 0.272 52 R C -1.222 175.075 176.300 -0.004 0.000 1.029 52 R CA -0.969 55.129 56.100 -0.004 0.000 0.888 52 R CB 0.233 30.531 30.300 -0.003 0.000 1.251 52 R HN 0.002 nan 8.270 nan 0.000 0.464 53 N N 0.079 118.776 118.700 -0.004 0.000 2.439 53 N HA 0.196 4.936 4.740 -0.001 0.000 0.243 53 N C -0.149 175.359 175.510 -0.004 0.000 1.088 53 N CA -0.293 52.754 53.050 -0.005 0.000 0.940 53 N CB 0.687 39.171 38.487 -0.005 0.000 1.180 53 N HN 0.497 nan 8.380 nan 0.000 0.505 54 C N 1.296 120.593 119.300 -0.005 0.000 2.512 54 C HA 0.207 4.666 4.460 -0.001 0.000 0.276 54 C C 1.004 175.992 174.990 -0.002 0.000 1.368 54 C CA -0.350 58.667 59.018 -0.002 0.000 1.755 54 C CB -1.298 26.442 27.740 -0.000 0.000 2.008 54 C HN 0.869 nan 8.230 nan 0.000 0.511 55 N N 0.137 118.832 118.700 -0.008 0.000 2.714 55 N HA -0.131 4.608 4.740 -0.001 0.000 0.253 55 N C 0.790 176.296 175.510 -0.007 0.000 1.024 55 N CA 1.274 54.319 53.050 -0.009 0.000 0.726 55 N CB -1.250 37.233 38.487 -0.005 0.000 0.908 55 N HN 0.858 nan 8.380 nan 0.000 0.542 56 G N -2.533 106.260 108.800 -0.011 0.000 2.168 56 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.263 56 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.263 56 G C 0.013 174.926 174.900 0.021 0.000 0.977 56 G CA 0.613 45.711 45.100 -0.004 0.000 0.659 56 G HN 0.862 nan 8.290 nan 0.000 0.533 57 V N 1.584 121.510 119.914 0.019 0.000 2.789 57 V HA 0.826 4.945 4.120 -0.001 0.000 0.311 57 V C 0.449 176.558 176.094 0.025 0.000 1.073 57 V CA -0.425 61.892 62.300 0.029 0.000 0.921 57 V CB 2.063 33.901 31.823 0.024 0.000 1.009 57 V HN 0.748 nan 8.190 nan 0.000 0.426 58 I N 0.250 120.839 120.570 0.032 0.000 3.239 58 I HA 0.870 5.039 4.170 -0.001 0.000 0.314 58 I C 0.060 176.191 176.117 0.023 0.000 1.126 58 I CA -0.661 60.654 61.300 0.025 0.000 0.973 58 I CB 2.536 40.551 38.000 0.026 0.000 1.252 58 I HN 0.675 nan 8.210 nan 0.000 0.463 59 T N -1.229 113.335 114.554 0.018 0.000 2.881 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.278 59 T C 0.805 175.517 174.700 0.019 0.000 0.982 59 T CA -0.417 61.692 62.100 0.016 0.000 0.989 59 T CB 1.832 70.706 68.868 0.011 0.000 1.058 59 T HN 0.943 nan 8.240 nan 0.000 0.529 60 K N 0.307 120.717 120.400 0.016 0.000 2.057 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 60 K C 1.401 178.016 176.600 0.025 0.000 1.049 60 K CA 1.830 58.128 56.287 0.017 0.000 0.931 60 K CB -0.329 32.176 32.500 0.009 0.000 0.714 60 K HN 0.640 nan 8.250 nan 0.000 0.440 61 D N 0.859 121.271 120.400 0.019 0.000 2.117 61 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 61 D C 1.770 178.087 176.300 0.029 0.000 0.982 61 D CA 1.195 55.208 54.000 0.021 0.000 0.828 61 D CB -0.026 40.781 40.800 0.011 0.000 0.967 61 D HN 0.433 nan 8.370 nan 0.000 0.464 62 E N 0.956 121.169 120.200 0.022 0.000 2.051 62 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 62 E C 2.193 178.813 176.600 0.032 0.000 0.991 62 E CA 0.961 57.372 56.400 0.019 0.000 0.799 62 E CB -0.054 29.652 29.700 0.010 0.000 0.748 62 E HN 0.164 nan 8.360 nan 0.000 0.449 63 A N 1.334 124.178 122.820 0.041 0.000 1.908 63 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 63 A C 1.927 179.585 177.584 0.122 0.000 1.181 63 A CA 1.760 53.835 52.037 0.064 0.000 0.627 63 A CB -0.493 18.538 19.000 0.051 0.000 0.818 63 A HN 0.183 nan 8.150 nan 0.000 0.445 64 E N -0.824 119.448 120.200 0.120 0.000 2.204 64 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 64 E C 2.039 178.768 176.600 0.215 0.000 0.989 64 E CA 1.257 57.781 56.400 0.207 0.000 0.824 64 E CB -0.057 29.720 29.700 0.129 0.000 0.756 64 E HN 0.682 nan 8.360 nan 0.000 0.477 65 K N 0.837 121.310 120.400 0.122 0.000 2.025 65 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 65 K C 1.970 178.639 176.600 0.115 0.000 1.049 65 K CA 0.852 57.193 56.287 0.090 0.000 0.933 65 K CB -0.001 32.524 32.500 0.042 0.000 0.714 65 K HN 0.062 nan 8.250 nan 0.000 0.438 66 L N 0.246 121.526 121.223 0.095 0.000 2.131 66 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 66 L C 2.309 179.339 176.870 0.267 0.000 1.092 66 L CA 1.201 56.078 54.840 0.061 0.000 0.759 66 L CB -0.397 41.592 42.059 -0.117 0.000 0.903 66 L HN 0.276 nan 8.230 nan 0.000 0.435 67 F N 1.049 121.096 119.950 0.161 0.000 2.102 67 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 67 F C 2.189 178.189 175.800 0.334 0.000 1.105 67 F CA 1.747 59.917 58.000 0.284 0.000 1.239 67 F CB -0.043 39.111 39.000 0.257 0.000 0.991 67 F HN 0.151 nan 8.300 nan 0.000 0.474 68 N N -0.128 118.728 118.700 0.261 0.000 2.120 68 N HA -0.229 4.510 4.740 -0.001 0.000 0.188 68 N C 1.647 177.239 175.510 0.138 0.000 1.024 68 N CA 1.465 54.617 53.050 0.171 0.000 0.852 68 N CB -0.195 38.347 38.487 0.092 0.000 1.003 68 N HN 0.445 nan 8.380 nan 0.000 0.424 69 Q N 0.392 120.273 119.800 0.135 0.000 2.124 69 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 69 Q C 1.025 177.095 176.000 0.117 0.000 0.977 69 Q CA 1.080 56.945 55.803 0.104 0.000 0.850 69 Q CB 0.075 28.864 28.738 0.086 0.000 0.901 69 Q HN 0.404 nan 8.270 nan 0.000 0.429 70 D N -0.198 120.316 120.400 0.190 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.935 178.349 176.300 0.191 0.000 0.978 70 D CA 0.852 54.970 54.000 0.197 0.000 0.833 70 D CB -0.033 40.953 40.800 0.310 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.470 71 V N 0.974 120.970 119.914 0.137 0.000 2.453 71 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 71 V C 2.087 178.174 176.094 -0.012 0.000 1.048 71 V CA 1.704 63.993 62.300 -0.018 0.000 1.049 71 V CB -0.396 31.116 31.823 -0.518 0.000 0.672 71 V HN 0.091 nan 8.190 nan 0.000 0.457 72 D N 0.346 120.760 120.400 0.023 0.000 2.117 72 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 72 D C 2.116 178.422 176.300 0.011 0.000 0.987 72 D CA 1.525 55.539 54.000 0.025 0.000 0.829 72 D CB -0.115 40.712 40.800 0.046 0.000 0.961 72 D HN 0.375 nan 8.370 nan 0.000 0.460 73 A N 0.357 123.191 122.820 0.022 0.000 1.902 73 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 73 A C 2.359 179.935 177.584 -0.012 0.000 1.181 73 A CA 2.041 54.080 52.037 0.003 0.000 0.623 73 A CB -1.044 17.960 19.000 0.006 0.000 0.818 73 A HN 0.335 nan 8.150 nan 0.000 0.443 74 A N -0.485 122.338 122.820 0.005 0.000 1.902 74 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 74 A C 2.225 179.789 177.584 -0.033 0.000 1.181 74 A CA 1.749 53.789 52.037 0.005 0.000 0.623 74 A CB -0.997 18.055 19.000 0.088 0.000 0.818 74 A HN 0.388 nan 8.150 nan 0.000 0.443 75 V N -0.153 119.736 119.914 -0.042 0.000 2.287 75 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 75 V C 2.680 178.689 176.094 -0.142 0.000 1.053 75 V CA 2.517 64.755 62.300 -0.103 0.000 1.027 75 V CB -0.816 30.965 31.823 -0.070 0.000 0.646 75 V HN 0.535 nan 8.190 nan 0.000 0.447 76 R N 0.099 120.549 120.500 -0.083 0.000 2.081 76 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 76 R C 2.480 178.731 176.300 -0.081 0.000 1.131 76 R CA 1.526 57.580 56.100 -0.077 0.000 0.960 76 R CB -1.081 29.194 30.300 -0.042 0.000 0.856 76 R HN 0.594 nan 8.270 nan 0.000 0.436 77 G N 0.980 109.741 108.800 -0.065 0.000 2.529 77 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.219 77 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.219 77 G C 1.427 176.282 174.900 -0.075 0.000 1.177 77 G CA 1.185 46.251 45.100 -0.056 0.000 0.773 77 G HN 0.224 nan 8.290 nan 0.000 0.573 78 I N 0.473 120.979 120.570 -0.106 0.000 2.118 78 I HA -0.199 3.970 4.170 -0.001 0.000 0.241 78 I C 2.708 178.725 176.117 -0.165 0.000 1.070 78 I CA 0.986 62.201 61.300 -0.141 0.000 1.327 78 I CB -0.257 37.595 38.000 -0.247 0.000 1.034 78 I HN 0.137 nan 8.210 nan 0.000 0.405 79 L N -0.078 121.020 121.223 -0.208 0.000 2.265 79 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 79 L C 2.461 179.278 176.870 -0.087 0.000 1.117 79 L CA 1.058 55.796 54.840 -0.170 0.000 0.782 79 L CB -0.489 41.467 42.059 -0.170 0.000 0.914 79 L HN 0.203 nan 8.230 nan 0.000 0.441 80 R N -0.868 119.590 120.500 -0.071 0.000 2.265 80 R HA 0.067 4.406 4.340 -0.001 0.000 0.194 80 R C 0.719 177.000 176.300 -0.032 0.000 0.931 80 R CA -0.143 55.931 56.100 -0.043 0.000 1.032 80 R CB -0.009 30.268 30.300 -0.038 0.000 0.980 80 R HN 0.228 nan 8.270 nan 0.000 0.497 81 N N 1.206 119.884 118.700 -0.036 0.000 2.442 81 N HA 0.043 4.783 4.740 -0.001 0.000 0.265 81 N C 0.511 176.016 175.510 -0.009 0.000 1.138 81 N CA 0.127 53.165 53.050 -0.020 0.000 0.956 81 N CB 1.640 40.116 38.487 -0.019 0.000 1.067 81 N HN 0.062 nan 8.380 nan 0.000 0.474 82 A N 4.750 127.568 122.820 -0.003 0.000 2.019 82 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 82 A C 1.788 179.379 177.584 0.011 0.000 1.164 82 A CA 1.161 53.200 52.037 0.003 0.000 0.644 82 A CB -0.013 18.988 19.000 0.002 0.000 0.805 82 A HN 0.598 nan 8.150 nan 0.000 0.449 83 K N -0.308 120.099 120.400 0.012 0.000 2.243 83 K HA 0.217 4.537 4.320 -0.001 0.000 0.201 83 K C 1.610 178.227 176.600 0.029 0.000 1.051 83 K CA 0.696 56.995 56.287 0.019 0.000 0.970 83 K CB -0.467 32.044 32.500 0.020 0.000 0.755 83 K HN 0.538 nan 8.250 nan 0.000 0.465 84 L N 0.269 121.507 121.223 0.025 0.000 2.253 84 L HA 0.098 4.438 4.340 -0.001 0.000 0.205 84 L C 2.443 179.353 176.870 0.067 0.000 1.078 84 L CA 0.467 55.332 54.840 0.042 0.000 0.805 84 L CB -0.280 41.794 42.059 0.024 0.000 0.963 84 L HN 0.080 nan 8.230 nan 0.000 0.459 85 K N 0.864 121.285 120.400 0.034 0.000 2.059 85 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 85 K C -0.545 176.125 176.600 0.117 0.000 1.050 85 K CA 1.957 58.274 56.287 0.050 0.000 0.927 85 K CB -0.869 31.637 32.500 0.010 0.000 0.714 85 K HN 0.173 nan 8.250 nan 0.000 0.447 86 P HA -0.134 nan 4.420 nan 0.000 0.216 86 P C 1.552 178.913 177.300 0.101 0.000 1.150 86 P CA 1.163 64.310 63.100 0.079 0.000 0.837 86 P CB -0.074 31.655 31.700 0.049 0.000 0.786 87 V N -0.653 119.327 119.914 0.110 0.000 2.261 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 87 V C 2.641 178.832 176.094 0.161 0.000 1.047 87 V CA 1.867 64.237 62.300 0.116 0.000 1.015 87 V CB -1.754 30.132 31.823 0.104 0.000 0.642 87 V HN -0.026 nan 8.190 nan 0.000 0.446 88 Y N 1.434 121.766 120.300 0.054 0.000 2.207 88 Y HA -0.263 4.285 4.550 -0.003 0.000 0.287 88 Y C 2.336 178.267 175.900 0.052 0.000 1.156 88 Y CA 2.026 60.161 58.100 0.059 0.000 1.182 88 Y CB -0.287 38.198 38.460 0.042 0.000 0.979 88 Y HN 0.307 nan 8.280 nan 0.000 0.521 89 D N -0.810 119.750 120.400 0.266 0.000 2.219 89 D HA -0.141 4.498 4.640 -0.001 0.000 0.205 89 D C 2.252 178.585 176.300 0.054 0.000 0.970 89 D CA 1.520 55.614 54.000 0.156 0.000 0.851 89 D CB -0.317 40.570 40.800 0.144 0.000 0.943 89 D HN 0.503 nan 8.370 nan 0.000 0.488 90 S N -0.639 115.096 115.700 0.059 0.000 2.562 90 S HA 0.070 4.539 4.470 -0.001 0.000 0.221 90 S C 0.952 175.586 174.600 0.058 0.000 0.975 90 S CA -0.198 58.034 58.200 0.052 0.000 0.918 90 S CB -0.057 63.179 63.200 0.061 0.000 0.772 90 S HN 0.066 nan 8.310 nan 0.000 0.531 91 L N 2.400 123.626 121.223 0.005 0.000 2.399 91 L HA 0.466 4.805 4.340 -0.001 0.000 0.265 91 L C 0.129 176.945 176.870 -0.089 0.000 1.089 91 L CA -1.078 53.761 54.840 -0.002 0.000 0.802 91 L CB 0.749 42.779 42.059 -0.049 0.000 1.180 91 L HN 0.276 nan 8.230 nan 0.000 0.454 92 D N 0.435 120.786 120.400 -0.081 0.000 2.377 92 D HA 0.259 4.898 4.640 -0.001 0.000 0.245 92 D C 0.973 177.167 176.300 -0.176 0.000 1.196 92 D CA -0.074 53.857 54.000 -0.115 0.000 0.962 92 D CB 0.931 41.654 40.800 -0.127 0.000 1.127 92 D HN 0.556 nan 8.370 nan 0.000 0.471 93 A N 0.517 123.251 122.820 -0.144 0.000 1.917 93 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 93 A C 2.142 179.610 177.584 -0.193 0.000 1.182 93 A CA 1.865 53.822 52.037 -0.134 0.000 0.633 93 A CB -1.139 17.831 19.000 -0.051 0.000 0.819 93 A HN 0.451 nan 8.150 nan 0.000 0.448 94 V N -0.314 119.424 119.914 -0.293 0.000 2.307 94 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 94 V C 2.577 178.362 176.094 -0.515 0.000 1.045 94 V CA 2.136 64.117 62.300 -0.532 0.000 1.024 94 V CB -0.783 30.587 31.823 -0.755 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.323 119.933 120.500 -0.407 0.000 2.152 95 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 95 R C 2.483 178.633 176.300 -0.249 0.000 1.117 95 R CA 1.151 57.049 56.100 -0.337 0.000 0.981 95 R CB -0.310 29.872 30.300 -0.196 0.000 0.870 95 R HN 0.472 nan 8.270 nan 0.000 0.451 96 R N -0.266 120.083 120.500 -0.252 0.000 2.096 96 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 96 R C 2.320 178.554 176.300 -0.109 0.000 1.127 96 R CA 1.472 57.424 56.100 -0.246 0.000 0.968 96 R CB -0.301 29.740 30.300 -0.431 0.000 0.861 96 R HN 0.255 nan 8.270 nan 0.000 0.440 97 C N -0.248 118.954 119.300 -0.162 0.000 2.440 97 C HA -0.002 4.457 4.460 -0.001 0.000 0.278 97 C C 2.856 177.741 174.990 -0.175 0.000 1.295 97 C CA 0.572 59.535 59.018 -0.092 0.000 1.738 97 C CB -0.878 26.876 27.740 0.024 0.000 1.987 97 C HN 0.585 nan 8.230 nan 0.000 0.492 98 A N 0.279 122.859 122.820 -0.399 0.000 1.940 98 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 98 A C 2.037 179.396 177.584 -0.375 0.000 1.176 98 A CA 1.672 53.326 52.037 -0.638 0.000 0.631 98 A CB -0.575 17.413 19.000 -1.688 0.000 0.814 98 A HN 0.511 nan 8.150 nan 0.000 0.446 99 L N -0.225 120.932 121.223 -0.110 0.000 2.093 99 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 99 L C 2.164 179.109 176.870 0.125 0.000 1.085 99 L CA 1.500 56.475 54.840 0.224 0.000 0.755 99 L CB -0.353 41.898 42.059 0.321 0.000 0.904 99 L HN 0.425 nan 8.230 nan 0.000 0.435 100 I N -0.292 120.336 120.570 0.097 0.000 2.286 100 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 100 I C 2.362 178.530 176.117 0.084 0.000 1.115 100 I CA 1.199 62.553 61.300 0.091 0.000 1.392 100 I CB -0.593 37.444 38.000 0.062 0.000 1.065 100 I HN 0.451 nan 8.210 nan 0.000 0.418 101 N N 1.528 120.249 118.700 0.034 0.000 2.036 101 N HA -0.227 4.512 4.740 -0.001 0.000 0.195 101 N C 1.969 177.560 175.510 0.134 0.000 1.037 101 N CA 1.901 54.988 53.050 0.062 0.000 0.855 101 N CB -0.138 38.373 38.487 0.041 0.000 1.033 101 N HN 0.279 nan 8.380 nan 0.000 0.423 102 M N 0.070 119.710 119.600 0.066 0.000 2.108 102 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 102 M C 2.215 178.501 176.300 -0.023 0.000 1.066 102 M CA 1.173 56.441 55.300 -0.053 0.000 1.107 102 M CB -0.152 32.304 32.600 -0.240 0.000 1.356 102 M HN -0.029 nan 8.290 nan 0.000 0.406 103 V N -0.372 119.560 119.914 0.030 0.000 2.427 103 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 103 V C 2.058 178.208 176.094 0.093 0.000 1.051 103 V CA 1.702 64.022 62.300 0.034 0.000 1.048 103 V CB -0.786 31.056 31.823 0.033 0.000 0.666 103 V HN 0.379 nan 8.190 nan 0.000 0.456 104 F N 0.746 120.697 119.950 0.001 0.000 2.146 104 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 104 F C 2.566 178.396 175.800 0.049 0.000 1.096 104 F CA 2.278 60.297 58.000 0.031 0.000 1.275 104 F CB -0.136 38.898 39.000 0.057 0.000 1.008 104 F HN 0.135 nan 8.300 nan 0.000 0.480 105 Q N 0.146 120.161 119.800 0.358 0.000 2.083 105 Q HA -0.161 4.178 4.340 -0.001 0.000 0.198 105 Q C 1.893 177.960 176.000 0.113 0.000 0.969 105 Q CA 1.912 57.880 55.803 0.275 0.000 0.838 105 Q CB -0.078 28.841 28.738 0.302 0.000 0.900 105 Q HN 0.627 nan 8.270 nan 0.000 0.436 106 M N -2.716 116.907 119.600 0.039 0.000 2.306 106 M HA 0.417 4.897 4.480 -0.001 0.000 0.292 106 M C 0.208 176.501 176.300 -0.010 0.000 1.018 106 M CA 0.511 55.818 55.300 0.010 0.000 1.007 106 M CB 1.653 34.245 32.600 -0.013 0.000 1.510 106 M HN 0.083 nan 8.290 nan 0.000 0.537 107 G N 2.644 111.426 108.800 -0.029 0.000 2.785 107 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.686 107 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.686 107 G C -0.079 174.808 174.900 -0.021 0.000 1.155 107 G CA 0.059 45.139 45.100 -0.034 0.000 0.760 107 G HN 0.696 nan 8.290 nan 0.000 0.624 108 E N 0.141 120.328 120.200 -0.021 0.000 2.077 108 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 108 E C 2.197 178.799 176.600 0.003 0.000 0.989 108 E CA 2.218 58.610 56.400 -0.013 0.000 0.800 108 E CB -0.238 29.450 29.700 -0.021 0.000 0.746 108 E HN 0.574 nan 8.360 nan 0.000 0.452 109 T N 0.099 114.655 114.554 0.003 0.000 2.737 109 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 109 T C 1.771 176.497 174.700 0.042 0.000 1.038 109 T CA 1.261 63.371 62.100 0.016 0.000 1.144 109 T CB -0.681 68.191 68.868 0.006 0.000 0.866 109 T HN 0.463 nan 8.240 nan 0.000 0.434 110 G N 1.234 110.062 108.800 0.047 0.000 2.421 110 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 110 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 110 G C 1.712 176.716 174.900 0.173 0.000 1.171 110 G CA 0.992 46.152 45.100 0.099 0.000 0.775 110 G HN 0.433 nan 8.290 nan 0.000 0.543 111 V N 1.722 121.677 119.914 0.068 0.000 2.332 111 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 111 V C 3.308 179.490 176.094 0.146 0.000 1.055 111 V CA 1.894 64.211 62.300 0.029 0.000 1.038 111 V CB -0.950 30.805 31.823 -0.112 0.000 0.651 111 V HN 0.471 nan 8.190 nan 0.000 0.450 112 A N 0.586 123.461 122.820 0.091 0.000 2.131 112 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 112 A C 2.268 179.913 177.584 0.101 0.000 1.158 112 A CA 1.626 53.710 52.037 0.079 0.000 0.665 112 A CB -0.892 18.132 19.000 0.040 0.000 0.795 112 A HN 0.569 nan 8.150 nan 0.000 0.460 113 G N -1.772 107.110 108.800 0.136 0.000 2.572 113 G HA2 0.051 4.011 3.960 -0.001 0.000 0.216 113 G HA3 0.051 4.011 3.960 -0.001 0.000 0.216 113 G C 0.626 175.547 174.900 0.035 0.000 1.133 113 G CA -0.012 45.121 45.100 0.055 0.000 0.791 113 G HN 0.474 nan 8.290 nan 0.000 0.538 114 F N 2.355 122.283 119.950 -0.037 0.000 2.798 114 F HA 0.122 4.648 4.527 -0.003 0.000 0.324 114 F C 2.132 177.908 175.800 -0.039 0.000 1.210 114 F CA -0.237 57.739 58.000 -0.039 0.000 1.379 114 F CB -0.402 38.559 39.000 -0.065 0.000 1.368 114 F HN -0.040 nan 8.300 nan 0.000 0.565 115 T N -0.456 114.146 114.554 0.080 0.000 2.592 115 T HA -0.294 4.055 4.350 -0.001 0.000 0.267 115 T C 1.996 176.715 174.700 0.031 0.000 1.060 115 T CA 1.892 64.017 62.100 0.042 0.000 1.167 115 T CB -0.157 68.715 68.868 0.006 0.000 0.863 115 T HN 0.407 nan 8.240 nan 0.000 0.431 116 N N 0.943 119.654 118.700 0.018 0.000 2.120 116 N HA -0.040 4.699 4.740 -0.001 0.000 0.188 116 N C 2.224 177.743 175.510 0.016 0.000 1.024 116 N CA 1.120 54.175 53.050 0.008 0.000 0.852 116 N CB -0.548 37.936 38.487 -0.005 0.000 1.003 116 N HN 0.288 nan 8.380 nan 0.000 0.424 117 S N 1.417 117.151 115.700 0.057 0.000 2.368 117 S HA 0.034 4.504 4.470 -0.001 0.000 0.225 117 S C 2.171 176.755 174.600 -0.027 0.000 1.030 117 S CA 0.562 58.780 58.200 0.030 0.000 0.999 117 S CB -0.227 63.031 63.200 0.097 0.000 0.844 117 S HN 0.243 nan 8.310 nan 0.000 0.459 118 L N 0.996 122.220 121.223 0.002 0.000 2.079 118 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 118 L C 2.735 179.588 176.870 -0.029 0.000 1.081 118 L CA 1.301 56.126 54.840 -0.025 0.000 0.752 118 L CB -0.471 41.596 42.059 0.013 0.000 0.896 118 L HN 0.272 nan 8.230 nan 0.000 0.433 119 R N 0.287 120.774 120.500 -0.022 0.000 2.081 119 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 119 R C 2.322 178.583 176.300 -0.065 0.000 1.131 119 R CA 1.438 57.518 56.100 -0.034 0.000 0.960 119 R CB -0.133 30.151 30.300 -0.027 0.000 0.856 119 R HN 0.276 nan 8.270 nan 0.000 0.436 120 M N 0.407 119.965 119.600 -0.071 0.000 2.159 120 M HA -0.159 4.321 4.480 -0.001 0.000 0.263 120 M C 2.153 178.357 176.300 -0.160 0.000 1.063 120 M CA 1.464 56.697 55.300 -0.111 0.000 1.110 120 M CB -0.077 32.471 32.600 -0.086 0.000 1.374 120 M HN 0.193 nan 8.290 nan 0.000 0.411 121 L N -0.605 120.557 121.223 -0.101 0.000 2.083 121 L HA -0.246 4.093 4.340 -0.001 0.000 0.209 121 L C 2.542 179.367 176.870 -0.075 0.000 1.083 121 L CA 1.342 56.152 54.840 -0.050 0.000 0.752 121 L CB -0.604 41.444 42.059 -0.017 0.000 0.899 121 L HN 0.381 nan 8.230 nan 0.000 0.433 122 Q N -0.209 119.554 119.800 -0.060 0.000 2.135 122 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 122 Q C 1.908 177.844 176.000 -0.106 0.000 0.981 122 Q CA 1.429 57.207 55.803 -0.043 0.000 0.856 122 Q CB 0.122 28.842 28.738 -0.029 0.000 0.902 122 Q HN 0.508 nan 8.270 nan 0.000 0.425 123 Q N -0.172 119.526 119.800 -0.169 0.000 2.365 123 Q HA -0.034 4.306 4.340 -0.001 0.000 0.203 123 Q C -0.689 175.085 176.000 -0.377 0.000 0.929 123 Q CA 0.444 56.121 55.803 -0.210 0.000 0.948 123 Q CB 0.607 29.236 28.738 -0.181 0.000 1.043 123 Q HN 0.378 nan 8.270 nan 0.000 0.505 124 D N 0.038 120.045 120.400 -0.655 0.000 3.041 124 D HA -0.162 4.477 4.640 -0.001 0.000 0.220 124 D C -0.612 174.823 176.300 -1.442 0.000 1.157 124 D CA 0.736 53.925 54.000 -1.352 0.000 0.876 124 D CB -1.180 39.190 40.800 -0.718 0.000 1.107 124 D HN 0.258 nan 8.370 nan 0.000 0.422 125 R N 0.133 120.112 120.500 -0.867 0.000 3.701 125 R HA 0.275 4.614 4.340 -0.001 0.000 0.210 125 R C 0.957 177.078 176.300 -0.300 0.000 1.598 125 R CA -0.279 55.524 56.100 -0.495 0.000 1.427 125 R CB -0.390 29.751 30.300 -0.265 0.000 1.339 125 R HN 0.342 nan 8.270 nan 0.000 0.720 126 W N 0.938 122.236 121.300 -0.003 0.000 2.311 126 W HA -0.241 4.419 4.660 -0.000 0.000 0.326 126 W C 1.293 177.820 176.519 0.013 0.000 1.239 126 W CA 0.706 58.058 57.345 0.011 0.000 1.258 126 W CB -0.161 29.312 29.460 0.023 0.000 1.165 126 W HN 0.362 nan 8.180 nan 0.000 0.466 127 D N -0.028 120.507 120.400 0.225 0.000 2.144 127 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 127 D C 1.778 178.124 176.300 0.077 0.000 0.984 127 D CA 1.517 55.597 54.000 0.134 0.000 0.834 127 D CB -0.570 40.285 40.800 0.092 0.000 0.955 127 D HN 0.304 nan 8.370 nan 0.000 0.465 128 E N 0.433 120.655 120.200 0.036 0.000 2.077 128 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 128 E C 2.090 178.701 176.600 0.018 0.000 0.989 128 E CA 1.072 57.477 56.400 0.008 0.000 0.800 128 E CB -0.076 29.607 29.700 -0.030 0.000 0.746 128 E HN 0.225 nan 8.360 nan 0.000 0.452 129 A N 1.276 124.113 122.820 0.028 0.000 1.933 129 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 129 A C 2.356 179.974 177.584 0.057 0.000 1.175 129 A CA 1.579 53.631 52.037 0.025 0.000 0.628 129 A CB -0.593 18.414 19.000 0.011 0.000 0.814 129 A HN 0.296 nan 8.150 nan 0.000 0.444 130 A N -0.676 122.203 122.820 0.098 0.000 1.933 130 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 130 A C 2.230 179.847 177.584 0.055 0.000 1.175 130 A CA 1.719 53.823 52.037 0.111 0.000 0.628 130 A CB -0.805 18.273 19.000 0.130 0.000 0.814 130 A HN 0.348 nan 8.150 nan 0.000 0.444 131 V N 0.969 120.901 119.914 0.030 0.000 2.307 131 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 131 V C 2.502 178.585 176.094 -0.019 0.000 1.045 131 V CA 2.101 64.392 62.300 -0.015 0.000 1.024 131 V CB -0.833 30.985 31.823 -0.009 0.000 0.651 131 V HN 0.757 nan 8.190 nan 0.000 0.449 132 N N 0.156 118.866 118.700 0.016 0.000 2.120 132 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 132 N C 1.924 177.491 175.510 0.095 0.000 1.024 132 N CA 1.417 54.488 53.050 0.034 0.000 0.852 132 N CB -0.086 38.425 38.487 0.038 0.000 1.003 132 N HN 0.415 nan 8.380 nan 0.000 0.424 133 L N 0.892 122.196 121.223 0.135 0.000 2.127 133 L HA -0.139 4.200 4.340 -0.001 0.000 0.211 133 L C 2.462 179.505 176.870 0.288 0.000 1.089 133 L CA 1.240 56.261 54.840 0.301 0.000 0.757 133 L CB -0.344 41.907 42.059 0.319 0.000 0.899 133 L HN 0.198 nan 8.230 nan 0.000 0.434 134 A N -0.618 122.195 122.820 -0.012 0.000 2.168 134 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 134 A C 1.251 178.644 177.584 -0.318 0.000 1.152 134 A CA 0.635 52.391 52.037 -0.469 0.000 0.716 134 A CB -0.266 18.194 19.000 -0.899 0.000 0.794 134 A HN 0.271 nan 8.150 nan 0.000 0.465 135 K N 1.910 122.271 120.400 -0.065 0.000 2.502 135 K HA 0.241 4.560 4.320 -0.001 0.000 0.244 135 K C -0.648 176.000 176.600 0.080 0.000 1.249 135 K CA 0.200 56.479 56.287 -0.013 0.000 1.193 135 K CB -0.190 32.300 32.500 -0.017 0.000 1.674 135 K HN 0.502 nan 8.250 nan 0.000 0.302 136 S N -1.064 114.744 115.700 0.181 0.000 2.570 136 S HA 0.284 4.754 4.470 -0.001 0.000 0.270 136 S C 0.556 175.332 174.600 0.292 0.000 1.149 136 S CA -1.198 57.149 58.200 0.245 0.000 0.837 136 S CB 2.006 65.512 63.200 0.510 0.000 1.124 136 S HN 0.488 nan 8.310 nan 0.000 0.465 137 R N -0.200 120.444 120.500 0.239 0.000 2.091 137 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 137 R C 1.876 178.367 176.300 0.318 0.000 1.136 137 R CA 2.142 58.376 56.100 0.224 0.000 0.959 137 R CB -0.500 29.907 30.300 0.177 0.000 0.856 137 R HN 0.780 nan 8.270 nan 0.000 0.437 138 W N 0.737 122.172 121.300 0.224 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.320 138 W C 1.924 178.577 176.519 0.224 0.000 1.241 138 W CA 2.032 59.524 57.345 0.244 0.000 1.264 138 W CB -1.048 28.630 29.460 0.362 0.000 1.154 138 W HN 0.236 nan 8.180 nan 0.000 0.483 139 Y N 1.609 121.919 120.300 0.016 0.000 2.145 139 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 139 Y C 2.437 178.248 175.900 -0.148 0.000 1.145 139 Y CA 2.625 60.556 58.100 -0.281 0.000 1.148 139 Y CB -1.004 37.410 38.460 -0.077 0.000 0.981 139 Y HN -0.062 nan 8.280 nan 0.000 0.507 140 N N -0.169 118.615 118.700 0.139 0.000 2.244 140 N HA -0.159 4.580 4.740 -0.001 0.000 0.183 140 N C 1.558 177.034 175.510 -0.056 0.000 1.016 140 N CA 1.336 54.403 53.050 0.030 0.000 0.866 140 N CB -0.107 38.452 38.487 0.120 0.000 0.980 140 N HN 0.530 nan 8.380 nan 0.000 0.430 141 Q N -0.246 119.547 119.800 -0.012 0.000 2.163 141 Q HA 0.029 4.368 4.340 -0.001 0.000 0.198 141 Q C 0.582 176.536 176.000 -0.077 0.000 0.954 141 Q CA 0.887 56.679 55.803 -0.018 0.000 0.851 141 Q CB 0.026 28.797 28.738 0.055 0.000 0.928 141 Q HN 0.388 nan 8.270 nan 0.000 0.459 142 T N -1.490 112.973 114.554 -0.152 0.000 3.410 142 T HA 0.282 4.631 4.350 -0.001 0.000 0.328 142 T C -2.315 172.178 174.700 -0.345 0.000 1.567 142 T CA -1.549 60.447 62.100 -0.174 0.000 1.626 142 T CB 1.394 70.219 68.868 -0.072 0.000 0.939 142 T HN -0.110 nan 8.240 nan 0.000 0.656 143 P HA -0.108 nan 4.420 nan 0.000 0.215 143 P C 1.180 178.231 177.300 -0.415 0.000 1.153 143 P CA 1.144 63.885 63.100 -0.599 0.000 0.853 143 P CB 0.204 31.568 31.700 -0.560 0.000 0.788 144 N N -0.185 118.357 118.700 -0.263 0.000 2.142 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 144 N C 1.999 177.406 175.510 -0.171 0.000 1.023 144 N CA 0.906 53.841 53.050 -0.190 0.000 0.852 144 N CB -0.822 37.584 38.487 -0.135 0.000 0.998 144 N HN 0.182 nan 8.380 nan 0.000 0.424 145 R N 0.920 121.333 120.500 -0.145 0.000 2.066 145 R HA 0.011 4.350 4.340 -0.001 0.000 0.232 145 R C 2.006 178.244 176.300 -0.102 0.000 1.131 145 R CA 1.297 57.356 56.100 -0.067 0.000 0.955 145 R CB -0.261 30.056 30.300 0.028 0.000 0.851 145 R HN 0.179 nan 8.270 nan 0.000 0.432 146 A N 1.608 124.225 122.820 -0.339 0.000 1.917 146 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 146 A C 2.030 179.483 177.584 -0.218 0.000 1.182 146 A CA 1.753 53.409 52.037 -0.635 0.000 0.633 146 A CB -0.415 17.781 19.000 -1.341 0.000 0.819 146 A HN 0.350 nan 8.150 nan 0.000 0.448 147 K N -0.755 119.542 120.400 -0.172 0.000 2.103 147 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 147 K C 2.318 178.906 176.600 -0.020 0.000 1.048 147 K CA 1.529 57.797 56.287 -0.032 0.000 0.930 147 K CB -0.217 32.244 32.500 -0.064 0.000 0.716 147 K HN 0.439 nan 8.250 nan 0.000 0.444 148 R N 0.466 120.917 120.500 -0.081 0.000 2.073 148 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 148 R C 2.373 178.709 176.300 0.058 0.000 1.134 148 R CA 1.239 57.258 56.100 -0.135 0.000 0.952 148 R CB -0.446 29.598 30.300 -0.427 0.000 0.850 148 R HN 0.002 nan 8.270 nan 0.000 0.433 149 V N 1.463 121.474 119.914 0.161 0.000 2.343 149 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 149 V C 2.281 178.508 176.094 0.223 0.000 1.051 149 V CA 1.686 64.121 62.300 0.224 0.000 1.036 149 V CB -0.393 31.681 31.823 0.418 0.000 0.654 149 V HN 0.283 nan 8.190 nan 0.000 0.451 150 I N 0.069 120.826 120.570 0.312 0.000 2.208 150 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 150 I C 2.523 178.779 176.117 0.233 0.000 1.097 150 I CA 1.959 63.475 61.300 0.360 0.000 1.363 150 I CB -0.641 37.523 38.000 0.275 0.000 1.051 150 I HN 0.317 nan 8.210 nan 0.000 0.413 151 T N -0.133 114.496 114.554 0.126 0.000 2.833 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 151 T C 1.854 176.568 174.700 0.022 0.000 1.054 151 T CA 1.870 64.010 62.100 0.068 0.000 1.135 151 T CB -0.285 68.599 68.868 0.027 0.000 0.869 151 T HN 0.392 nan 8.240 nan 0.000 0.466 152 T N 1.260 115.813 114.554 -0.002 0.000 2.821 152 T HA 0.046 4.395 4.350 -0.001 0.000 0.267 152 T C 1.558 176.135 174.700 -0.205 0.000 1.046 152 T CA 0.868 62.876 62.100 -0.152 0.000 1.139 152 T CB -0.445 68.305 68.868 -0.197 0.000 0.871 152 T HN 0.392 nan 8.240 nan 0.000 0.454 153 F N 0.988 120.885 119.950 -0.089 0.000 2.186 153 F HA 0.036 4.563 4.527 -0.001 0.000 0.299 153 F C 2.776 178.461 175.800 -0.191 0.000 1.090 153 F CA 0.621 58.543 58.000 -0.130 0.000 1.307 153 F CB -0.030 38.991 39.000 0.036 0.000 1.019 153 F HN -0.050 nan 8.300 nan 0.000 0.489 154 R N 0.167 120.749 120.500 0.137 0.000 2.073 154 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 154 R C 2.163 178.400 176.300 -0.104 0.000 1.134 154 R CA 2.094 58.243 56.100 0.082 0.000 0.952 154 R CB -0.475 29.895 30.300 0.118 0.000 0.850 154 R HN 0.344 nan 8.270 nan 0.000 0.433 155 T N -4.461 110.001 114.554 -0.153 0.000 3.037 155 T HA 0.183 4.533 4.350 -0.001 0.000 0.252 155 T C 1.281 175.789 174.700 -0.319 0.000 1.073 155 T CA 0.602 62.584 62.100 -0.195 0.000 1.091 155 T CB 0.668 69.469 68.868 -0.112 0.000 0.935 155 T HN 0.406 nan 8.240 nan 0.000 0.488 156 G N 1.720 110.275 108.800 -0.408 0.000 2.153 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G C 0.253 174.913 174.900 -0.401 0.000 0.994 156 G CA 0.849 45.674 45.100 -0.458 0.000 0.698 156 G HN 1.254 nan 8.290 nan 0.000 0.521 157 T N -4.691 109.653 114.554 -0.350 0.000 2.888 157 T HA 0.603 4.952 4.350 -0.001 0.000 0.288 157 T C 0.280 174.803 174.700 -0.295 0.000 1.063 157 T CA -0.482 61.450 62.100 -0.280 0.000 1.010 157 T CB 1.429 70.237 68.868 -0.099 0.000 1.214 157 T HN 0.307 nan 8.240 nan 0.000 0.533 158 W N 0.292 121.591 121.300 -0.001 0.000 3.223 158 W HA 0.259 4.918 4.660 -0.001 0.000 0.389 158 W C 0.780 177.356 176.519 0.094 0.000 1.118 158 W CA -0.573 56.805 57.345 0.056 0.000 1.902 158 W CB 0.229 29.703 29.460 0.024 0.000 1.094 158 W HN 0.734 nan 8.180 nan 0.000 0.666 159 D N 0.826 121.351 120.400 0.209 0.000 2.158 159 D HA -0.235 4.404 4.640 -0.001 0.000 0.197 159 D C 2.185 178.555 176.300 0.117 0.000 0.995 159 D CA 1.716 55.800 54.000 0.140 0.000 0.846 159 D CB -0.614 40.225 40.800 0.065 0.000 0.941 159 D HN 0.209 nan 8.370 nan 0.000 0.456 160 A N -0.643 122.241 122.820 0.107 0.000 2.168 160 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 160 A C 1.243 178.712 177.584 -0.190 0.000 1.152 160 A CA 0.696 52.694 52.037 -0.064 0.000 0.716 160 A CB -0.499 18.404 19.000 -0.162 0.000 0.794 160 A HN 0.273 nan 8.150 nan 0.000 0.465 161 Y N -0.723 119.648 120.300 0.119 0.000 2.467 161 Y HA 0.255 4.804 4.550 -0.001 0.000 0.250 161 Y C 0.431 176.358 175.900 0.045 0.000 1.155 161 Y CA 0.024 58.177 58.100 0.089 0.000 1.249 161 Y CB 0.172 38.713 38.460 0.135 0.000 1.146 161 Y HN 0.257 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 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 0.093 0.000 0.838 162 K CB 0.000 32.528 32.500 0.047 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543