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 2ray_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG 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 0.000 175.731 176.300 -0.949 0.000 1.140 1 M CA 0.000 54.760 55.300 -0.901 0.000 0.988 1 M CB 0.000 31.726 32.600 -1.456 0.000 1.302 2 N N 1.901 120.121 118.700 -0.800 0.000 3.106 2 N HA 0.449 5.188 4.740 -0.001 0.000 0.253 2 N C -0.170 175.183 175.510 -0.262 0.000 1.506 2 N CA -0.688 52.139 53.050 -0.371 0.000 0.876 2 N CB 0.171 38.609 38.487 -0.081 0.000 1.452 2 N HN 0.556 nan 8.380 nan 0.000 0.542 3 I N -0.315 120.241 120.570 -0.024 0.000 2.264 3 I HA 0.021 4.190 4.170 -0.001 0.000 0.248 3 I C 1.117 177.115 176.117 -0.197 0.000 1.111 3 I CA 1.371 62.610 61.300 -0.102 0.000 1.382 3 I CB -0.530 37.382 38.000 -0.146 0.000 1.060 3 I HN 0.593 nan 8.210 nan 0.000 0.418 4 F N 0.940 120.822 119.950 -0.112 0.000 2.113 4 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 4 F C 2.515 178.363 175.800 0.080 0.000 1.103 4 F CA 1.851 59.846 58.000 -0.009 0.000 1.248 4 F CB -0.655 38.316 39.000 -0.047 0.000 0.999 4 F HN 0.091 nan 8.300 nan 0.000 0.475 5 E N -0.217 120.041 120.200 0.096 0.000 2.150 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 5 E C 2.188 178.718 176.600 -0.118 0.000 0.985 5 E CA 1.146 57.526 56.400 -0.033 0.000 0.814 5 E CB -0.246 29.362 29.700 -0.153 0.000 0.752 5 E HN 0.432 nan 8.360 nan 0.000 0.466 6 M N 0.646 120.096 119.600 -0.250 0.000 2.077 6 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 6 M C 2.131 178.330 176.300 -0.169 0.000 1.070 6 M CA 1.492 56.552 55.300 -0.400 0.000 1.125 6 M CB 0.019 32.334 32.600 -0.476 0.000 1.339 6 M HN 0.121 nan 8.290 nan 0.000 0.409 7 L N -0.275 120.881 121.223 -0.112 0.000 2.141 7 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 7 L C 2.616 179.407 176.870 -0.132 0.000 1.094 7 L CA 0.929 55.697 54.840 -0.121 0.000 0.763 7 L CB -0.609 41.312 42.059 -0.230 0.000 0.908 7 L HN 0.322 nan 8.230 nan 0.000 0.437 8 R N 0.926 121.373 120.500 -0.088 0.000 2.091 8 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 8 R C 1.995 178.246 176.300 -0.083 0.000 1.136 8 R CA 1.737 57.729 56.100 -0.180 0.000 0.959 8 R CB -0.604 29.642 30.300 -0.090 0.000 0.856 8 R HN 0.281 nan 8.270 nan 0.000 0.437 9 I N 0.395 120.962 120.570 -0.005 0.000 2.202 9 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 9 I C 1.459 177.622 176.117 0.077 0.000 1.091 9 I CA 1.635 62.973 61.300 0.063 0.000 1.368 9 I CB -0.310 37.800 38.000 0.184 0.000 1.058 9 I HN 0.187 nan 8.210 nan 0.000 0.410 10 D N 0.335 120.803 120.400 0.113 0.000 2.178 10 D HA -0.131 4.509 4.640 -0.001 0.000 0.202 10 D C 2.038 178.383 176.300 0.075 0.000 0.974 10 D CA 1.050 55.125 54.000 0.124 0.000 0.841 10 D CB -0.044 40.864 40.800 0.181 0.000 0.953 10 D HN 0.343 nan 8.370 nan 0.000 0.478 11 E N -0.200 120.012 120.200 0.020 0.000 2.389 11 E HA 0.236 4.586 4.350 -0.001 0.000 0.199 11 E C 1.327 177.928 176.600 0.002 0.000 0.978 11 E CA 0.462 56.890 56.400 0.047 0.000 0.912 11 E CB 0.785 30.507 29.700 0.036 0.000 0.907 11 E HN 0.176 nan 8.360 nan 0.000 0.494 12 G N 1.621 110.385 108.800 -0.059 0.000 2.782 12 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.228 12 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.228 12 G C -0.944 173.888 174.900 -0.113 0.000 1.372 12 G CA -0.129 44.918 45.100 -0.089 0.000 0.862 12 G HN 0.176 nan 8.290 nan 0.000 0.547 13 L N -0.059 121.097 121.223 -0.112 0.000 2.441 13 L HA 0.859 5.198 4.340 -0.001 0.000 0.270 13 L C -0.080 176.737 176.870 -0.089 0.000 0.973 13 L CA -0.642 54.147 54.840 -0.086 0.000 0.842 13 L CB 1.592 43.605 42.059 -0.077 0.000 1.239 13 L HN 0.773 nan 8.230 nan 0.000 0.406 14 R N 5.287 125.754 120.500 -0.055 0.000 2.561 14 R HA 0.502 4.841 4.340 -0.001 0.000 0.297 14 R C 0.071 176.422 176.300 0.085 0.000 0.969 14 R CA -0.699 55.368 56.100 -0.055 0.000 0.879 14 R CB 1.960 32.083 30.300 -0.295 0.000 1.178 14 R HN 0.708 nan 8.270 nan 0.000 0.445 15 L N 0.910 122.169 121.223 0.060 0.000 2.592 15 L HA 0.128 4.467 4.340 -0.001 0.000 0.227 15 L C 0.072 176.997 176.870 0.091 0.000 1.127 15 L CA 0.320 55.203 54.840 0.072 0.000 0.884 15 L CB 0.107 42.189 42.059 0.039 0.000 1.065 15 L HN 0.260 nan 8.230 nan 0.000 0.457 16 K N 0.127 120.599 120.400 0.120 0.000 2.267 16 K HA 0.508 4.827 4.320 -0.001 0.000 0.246 16 K C -0.131 176.597 176.600 0.214 0.000 0.954 16 K CA -0.808 55.555 56.287 0.126 0.000 0.824 16 K CB 2.687 35.243 32.500 0.094 0.000 1.167 16 K HN -0.024 nan 8.250 nan 0.000 0.431 17 I N 3.002 123.664 120.570 0.152 0.000 2.826 17 I HA 0.020 4.189 4.170 -0.001 0.000 0.295 17 I C 0.115 176.394 176.117 0.271 0.000 1.213 17 I CA 0.464 61.856 61.300 0.154 0.000 1.436 17 I CB -0.185 37.839 38.000 0.039 0.000 1.348 17 I HN 0.740 nan 8.210 nan 0.000 0.570 18 Y N 4.599 125.002 120.300 0.171 0.000 2.638 18 Y HA 0.648 5.197 4.550 -0.001 0.000 0.339 18 Y C -1.049 174.955 175.900 0.175 0.000 1.084 18 Y CA -1.670 56.525 58.100 0.157 0.000 1.068 18 Y CB 0.854 39.370 38.460 0.093 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.480 19 K N 2.262 122.772 120.400 0.183 0.000 2.183 19 K HA 0.199 4.518 4.320 -0.001 0.000 0.274 19 K C -0.751 175.906 176.600 0.096 0.000 1.009 19 K CA -0.773 55.504 56.287 -0.017 0.000 0.888 19 K CB 0.898 33.340 32.500 -0.096 0.000 1.078 19 K HN 0.831 nan 8.250 nan 0.000 0.459 20 D N 0.660 121.045 120.400 -0.025 0.000 2.356 20 D HA -0.086 4.554 4.640 -0.001 0.000 0.258 20 D C 1.146 177.472 176.300 0.043 0.000 1.279 20 D CA -0.147 53.910 54.000 0.095 0.000 1.016 20 D CB -0.024 40.819 40.800 0.072 0.000 1.107 20 D HN 0.560 nan 8.370 nan 0.000 0.544 21 T N -3.365 111.225 114.554 0.060 0.000 2.962 21 T HA -0.101 4.248 4.350 -0.001 0.000 0.270 21 T C 1.033 175.692 174.700 -0.067 0.000 1.088 21 T CA 0.755 62.865 62.100 0.016 0.000 1.127 21 T CB -0.221 68.675 68.868 0.047 0.000 0.883 21 T HN 0.382 nan 8.240 nan 0.000 0.493 22 E N 0.925 121.039 120.200 -0.143 0.000 2.479 22 E HA 0.249 4.598 4.350 -0.001 0.000 0.193 22 E C 1.542 177.774 176.600 -0.613 0.000 1.049 22 E CA 0.494 56.686 56.400 -0.347 0.000 0.870 22 E CB 0.119 29.603 29.700 -0.361 0.000 0.944 22 E HN 0.735 nan 8.360 nan 0.000 0.492 23 G N 1.318 109.868 108.800 -0.416 0.000 2.136 23 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 23 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 23 G C -0.353 174.282 174.900 -0.442 0.000 0.989 23 G CA -0.042 44.823 45.100 -0.391 0.000 0.682 23 G HN 0.133 nan 8.290 nan 0.000 0.522 24 Y N -0.291 119.893 120.300 -0.193 0.000 2.323 24 Y HA 0.621 5.171 4.550 -0.001 0.000 0.331 24 Y C 0.768 176.514 175.900 -0.257 0.000 1.092 24 Y CA -2.160 55.798 58.100 -0.236 0.000 1.150 24 Y CB 0.493 38.878 38.460 -0.125 0.000 1.200 24 Y HN 0.172 nan 8.280 nan 0.000 0.472 25 Y N 1.569 121.918 120.300 0.081 0.000 2.717 25 Y HA 0.229 4.779 4.550 -0.001 0.000 0.330 25 Y C 0.713 176.531 175.900 -0.137 0.000 1.217 25 Y CA 0.335 58.406 58.100 -0.049 0.000 1.506 25 Y CB 0.076 38.526 38.460 -0.016 0.000 1.268 25 Y HN 0.502 nan 8.280 nan 0.000 0.561 26 T N 4.479 118.946 114.554 -0.145 0.000 2.868 26 T HA 0.690 5.039 4.350 -0.001 0.000 0.306 26 T C -1.221 173.260 174.700 -0.366 0.000 1.224 26 T CA -0.701 61.191 62.100 -0.347 0.000 1.012 26 T CB 2.024 70.520 68.868 -0.620 0.000 1.221 26 T HN 0.514 nan 8.240 nan 0.000 0.499 27 I N -0.256 120.283 120.570 -0.052 0.000 3.195 27 I HA 0.615 4.784 4.170 -0.001 0.000 0.313 27 I C 0.601 176.906 176.117 0.314 0.000 1.237 27 I CA 0.338 61.747 61.300 0.182 0.000 0.963 27 I CB 1.724 39.813 38.000 0.148 0.000 1.278 27 I HN 0.926 nan 8.210 nan 0.000 0.460 28 G N 4.080 113.065 108.800 0.308 0.000 2.531 28 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.274 28 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.274 28 G C -0.132 174.878 174.900 0.182 0.000 1.159 28 G CA 0.244 45.463 45.100 0.199 0.000 0.969 28 G HN 0.725 nan 8.290 nan 0.000 0.554 29 I N 2.737 123.371 120.570 0.106 0.000 2.325 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 29 I C 1.443 177.691 176.117 0.219 0.000 1.128 29 I CA 0.708 61.974 61.300 -0.058 0.000 1.261 29 I CB 0.127 37.726 38.000 -0.668 0.000 1.529 29 I HN 1.790 nan 8.210 nan 0.000 0.557 30 G N 2.791 111.796 108.800 0.343 0.000 2.249 30 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.273 30 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.273 30 G C 0.172 175.258 174.900 0.311 0.000 1.036 30 G CA 0.076 45.420 45.100 0.406 0.000 0.824 30 G HN 0.778 nan 8.290 nan 0.000 0.504 31 H N -0.359 118.825 119.070 0.190 0.000 3.004 31 H HA 0.479 5.034 4.556 -0.001 0.000 0.267 31 H C 0.768 176.094 175.328 -0.003 0.000 1.165 31 H CA -0.819 55.279 56.048 0.083 0.000 1.450 31 H CB 0.285 30.111 29.762 0.107 0.000 1.488 31 H HN 0.362 nan 8.280 nan 0.000 0.478 32 L N 5.726 126.701 121.223 -0.413 0.000 2.513 32 L HA 0.024 4.363 4.340 -0.001 0.000 0.272 32 L C -0.064 176.612 176.870 -0.324 0.000 1.187 32 L CA 0.546 55.209 54.840 -0.294 0.000 0.895 32 L CB 0.176 42.084 42.059 -0.253 0.000 1.147 32 L HN 0.860 nan 8.230 nan 0.000 0.483 33 L N 3.207 124.376 121.223 -0.090 0.000 2.221 33 L HA 0.224 4.564 4.340 -0.001 0.000 0.202 33 L C 0.820 177.676 176.870 -0.023 0.000 1.074 33 L CA 0.809 55.654 54.840 0.009 0.000 0.795 33 L CB -0.054 42.054 42.059 0.082 0.000 0.960 33 L HN 0.813 nan 8.230 nan 0.000 0.458 34 T N -1.966 112.570 114.554 -0.030 0.000 2.907 34 T HA 0.162 4.511 4.350 -0.001 0.000 0.344 34 T C -0.475 174.141 174.700 -0.140 0.000 1.675 34 T CA -0.658 61.405 62.100 -0.061 0.000 1.076 34 T CB 1.378 70.254 68.868 0.014 0.000 1.483 34 T HN -0.026 nan 8.240 nan 0.000 0.487 35 K N 1.137 121.364 120.400 -0.288 0.000 2.404 35 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 35 K C 0.841 177.360 176.600 -0.135 0.000 1.023 35 K CA -0.077 55.878 56.287 -0.553 0.000 1.094 35 K CB 0.332 32.368 32.500 -0.773 0.000 0.841 35 K HN 0.456 nan 8.250 nan 0.000 0.523 36 S N 2.204 117.896 115.700 -0.013 0.000 2.549 36 S HA 0.098 4.568 4.470 -0.001 0.000 0.279 36 S C -1.512 173.190 174.600 0.170 0.000 1.321 36 S CA -1.387 56.856 58.200 0.071 0.000 1.054 36 S CB 0.732 63.970 63.200 0.063 0.000 0.899 36 S HN 0.038 nan 8.310 nan 0.000 0.497 37 P HA 0.035 nan 4.420 nan 0.000 0.242 37 P C 0.095 177.569 177.300 0.290 0.000 1.197 37 P CA 0.172 63.377 63.100 0.175 0.000 0.765 37 P CB -0.097 31.663 31.700 0.101 0.000 0.936 38 S N 0.477 116.317 115.700 0.233 0.000 2.439 38 S HA 0.174 4.643 4.470 -0.001 0.000 0.282 38 S C 1.071 175.706 174.600 0.059 0.000 1.170 38 S CA -0.742 57.547 58.200 0.148 0.000 1.054 38 S CB 0.093 63.333 63.200 0.066 0.000 0.956 38 S HN -0.123 nan 8.310 nan 0.000 0.490 39 L N 6.139 127.311 121.223 -0.085 0.000 2.083 39 L HA -0.027 4.313 4.340 -0.001 0.000 0.209 39 L C 1.920 178.621 176.870 -0.282 0.000 1.083 39 L CA 1.852 56.394 54.840 -0.496 0.000 0.752 39 L CB -0.798 41.038 42.059 -0.373 0.000 0.899 39 L HN 0.658 nan 8.230 nan 0.000 0.433 40 N N 0.081 118.705 118.700 -0.127 0.000 2.120 40 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 40 N C 1.841 177.310 175.510 -0.069 0.000 1.024 40 N CA 1.519 54.520 53.050 -0.082 0.000 0.852 40 N CB -0.386 38.077 38.487 -0.041 0.000 1.003 40 N HN 0.528 nan 8.380 nan 0.000 0.424 41 A N 0.942 123.733 122.820 -0.048 0.000 1.902 41 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 41 A C 2.372 179.935 177.584 -0.035 0.000 1.181 41 A CA 1.953 53.977 52.037 -0.022 0.000 0.623 41 A CB -0.808 18.199 19.000 0.012 0.000 0.818 41 A HN 0.320 nan 8.150 nan 0.000 0.443 42 A N -0.210 122.562 122.820 -0.080 0.000 1.902 42 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 42 A C 2.111 179.644 177.584 -0.084 0.000 1.181 42 A CA 1.852 53.836 52.037 -0.089 0.000 0.623 42 A CB -0.435 18.407 19.000 -0.264 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 K N -0.460 119.869 120.400 -0.117 0.000 2.097 43 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 43 K C 2.437 179.014 176.600 -0.040 0.000 1.049 43 K CA 1.271 57.513 56.287 -0.076 0.000 0.933 43 K CB -0.204 32.247 32.500 -0.081 0.000 0.717 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 S N 0.950 116.628 115.700 -0.035 0.000 2.356 44 S HA -0.166 4.303 4.470 -0.001 0.000 0.223 44 S C 1.813 176.409 174.600 -0.007 0.000 1.032 44 S CA 1.255 59.444 58.200 -0.019 0.000 1.005 44 S CB -0.095 63.096 63.200 -0.016 0.000 0.867 44 S HN 0.202 nan 8.310 nan 0.000 0.449 45 E N 0.851 121.050 120.200 -0.001 0.000 2.085 45 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 45 E C 2.092 178.710 176.600 0.030 0.000 0.994 45 E CA 0.901 57.313 56.400 0.020 0.000 0.801 45 E CB -0.690 29.028 29.700 0.030 0.000 0.743 45 E HN 0.469 nan 8.360 nan 0.000 0.453 46 L N 1.984 123.219 121.223 0.020 0.000 1.994 46 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 46 L C 1.558 178.426 176.870 -0.003 0.000 1.071 46 L CA 1.997 56.846 54.840 0.015 0.000 0.745 46 L CB -0.659 41.405 42.059 0.008 0.000 0.892 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.280 120.117 120.400 -0.006 0.000 2.123 47 D HA -0.248 4.392 4.640 -0.001 0.000 0.196 47 D C 2.150 178.446 176.300 -0.006 0.000 0.992 47 D CA 1.609 55.604 54.000 -0.008 0.000 0.833 47 D CB -0.133 40.661 40.800 -0.009 0.000 0.954 47 D HN 0.447 nan 8.370 nan 0.000 0.455 48 K N 0.563 120.962 120.400 -0.002 0.000 2.097 48 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 48 K C 1.950 178.550 176.600 -0.001 0.000 1.050 48 K CA 1.263 57.550 56.287 0.001 0.000 0.938 48 K CB -0.018 32.486 32.500 0.006 0.000 0.718 48 K HN 0.035 nan 8.250 nan 0.000 0.442 49 A N 1.033 123.851 122.820 -0.004 0.000 1.930 49 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 49 A C 1.935 179.493 177.584 -0.043 0.000 1.175 49 A CA 1.122 53.142 52.037 -0.029 0.000 0.627 49 A CB -0.250 18.708 19.000 -0.070 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.713 118.837 120.570 -0.034 0.000 3.035 50 I HA 0.137 4.306 4.170 -0.001 0.000 0.271 50 I C 1.739 177.848 176.117 -0.014 0.000 1.190 50 I CA 1.341 62.624 61.300 -0.027 0.000 1.472 50 I CB -1.301 36.686 38.000 -0.022 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.916 111.710 108.800 -0.011 0.000 2.142 51 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.225 51 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.225 51 G C 0.306 175.203 174.900 -0.005 0.000 1.015 51 G CA 0.423 45.519 45.100 -0.006 0.000 0.716 51 G HN 0.605 nan 8.290 nan 0.000 0.508 52 R N -1.734 118.762 120.500 -0.006 0.000 2.733 52 R HA 0.471 4.810 4.340 -0.001 0.000 0.272 52 R C -0.782 175.515 176.300 -0.005 0.000 1.029 52 R CA -0.773 55.325 56.100 -0.004 0.000 0.888 52 R CB 0.351 30.649 30.300 -0.003 0.000 1.251 52 R HN 0.106 nan 8.270 nan 0.000 0.464 53 N N 0.436 119.133 118.700 -0.005 0.000 2.415 53 N HA 0.010 4.750 4.740 -0.001 0.000 0.250 53 N C 0.437 175.944 175.510 -0.005 0.000 1.127 53 N CA 0.015 53.062 53.050 -0.006 0.000 0.945 53 N CB 0.885 39.369 38.487 -0.005 0.000 1.196 53 N HN 0.676 nan 8.380 nan 0.000 0.499 54 T N 0.587 115.138 114.554 -0.006 0.000 3.051 54 T HA -0.013 4.337 4.350 -0.001 0.000 0.255 54 T C 0.921 175.619 174.700 -0.003 0.000 1.085 54 T CA -0.080 62.018 62.100 -0.003 0.000 1.109 54 T CB -0.133 68.734 68.868 -0.001 0.000 0.921 54 T HN 0.597 nan 8.240 nan 0.000 0.488 55 N N 1.574 120.269 118.700 -0.009 0.000 2.707 55 N HA -0.177 4.562 4.740 -0.001 0.000 0.253 55 N C 0.982 176.485 175.510 -0.011 0.000 0.998 55 N CA 1.297 54.339 53.050 -0.012 0.000 0.751 55 N CB -1.590 36.892 38.487 -0.009 0.000 0.920 55 N HN 1.107 nan 8.380 nan 0.000 0.539 56 G N -2.788 106.005 108.800 -0.012 0.000 2.159 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.256 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.256 56 G C -0.082 174.829 174.900 0.018 0.000 0.977 56 G CA 0.374 45.469 45.100 -0.007 0.000 0.652 56 G HN 0.832 nan 8.290 nan 0.000 0.531 57 V N 1.784 121.709 119.914 0.018 0.000 2.656 57 V HA 0.803 4.923 4.120 -0.001 0.000 0.307 57 V C 0.477 176.585 176.094 0.025 0.000 1.051 57 V CA -0.412 61.904 62.300 0.028 0.000 0.893 57 V CB 1.909 33.746 31.823 0.022 0.000 0.999 57 V HN 0.742 nan 8.190 nan 0.000 0.426 58 I N 0.844 121.434 120.570 0.033 0.000 3.108 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.312 58 I C 0.237 176.370 176.117 0.027 0.000 1.095 58 I CA -0.620 60.696 61.300 0.026 0.000 1.000 58 I CB 2.564 40.581 38.000 0.027 0.000 1.229 58 I HN 0.656 nan 8.210 nan 0.000 0.454 59 T N -1.057 113.510 114.554 0.022 0.000 2.862 59 T HA 0.297 4.646 4.350 -0.001 0.000 0.276 59 T C 0.772 175.488 174.700 0.026 0.000 0.974 59 T CA -0.481 61.632 62.100 0.020 0.000 0.966 59 T CB 1.717 70.594 68.868 0.015 0.000 1.072 59 T HN 0.894 nan 8.240 nan 0.000 0.538 60 K N 0.027 120.440 120.400 0.022 0.000 2.057 60 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 60 K C 1.431 178.053 176.600 0.037 0.000 1.049 60 K CA 1.727 58.030 56.287 0.026 0.000 0.931 60 K CB -0.332 32.178 32.500 0.017 0.000 0.714 60 K HN 0.586 nan 8.250 nan 0.000 0.440 61 D N 0.834 121.252 120.400 0.030 0.000 2.117 61 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 61 D C 1.696 178.021 176.300 0.042 0.000 0.987 61 D CA 1.266 55.286 54.000 0.033 0.000 0.829 61 D CB -0.073 40.739 40.800 0.021 0.000 0.961 61 D HN 0.378 nan 8.370 nan 0.000 0.460 62 E N 0.511 120.731 120.200 0.033 0.000 2.077 62 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 62 E C 2.118 178.746 176.600 0.047 0.000 0.989 62 E CA 0.966 57.384 56.400 0.030 0.000 0.800 62 E CB -0.068 29.642 29.700 0.016 0.000 0.746 62 E HN 0.199 nan 8.360 nan 0.000 0.452 63 A N 1.555 124.411 122.820 0.059 0.000 1.883 63 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 63 A C 1.946 179.623 177.584 0.154 0.000 1.186 63 A CA 1.682 53.772 52.037 0.088 0.000 0.624 63 A CB -0.472 18.571 19.000 0.071 0.000 0.822 63 A HN 0.173 nan 8.150 nan 0.000 0.444 64 E N -0.641 119.651 120.200 0.153 0.000 2.150 64 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 64 E C 2.085 178.829 176.600 0.240 0.000 0.985 64 E CA 1.219 57.766 56.400 0.246 0.000 0.814 64 E CB -0.105 29.697 29.700 0.170 0.000 0.752 64 E HN 0.667 nan 8.360 nan 0.000 0.466 65 K N 1.096 121.579 120.400 0.139 0.000 2.002 65 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 65 K C 2.130 178.804 176.600 0.122 0.000 1.048 65 K CA 1.005 57.355 56.287 0.104 0.000 0.930 65 K CB -0.068 32.464 32.500 0.053 0.000 0.714 65 K HN 0.082 nan 8.250 nan 0.000 0.438 66 L N 0.332 121.618 121.223 0.104 0.000 2.079 66 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 66 L C 2.502 179.536 176.870 0.274 0.000 1.081 66 L CA 1.032 55.919 54.840 0.079 0.000 0.752 66 L CB -0.542 41.456 42.059 -0.102 0.000 0.896 66 L HN 0.238 nan 8.230 nan 0.000 0.433 67 F N 1.497 121.552 119.950 0.175 0.000 2.102 67 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 67 F C 2.507 178.474 175.800 0.277 0.000 1.105 67 F CA 1.729 59.887 58.000 0.263 0.000 1.239 67 F CB -0.660 38.477 39.000 0.228 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.641 119.453 118.700 0.187 0.000 2.104 68 N HA -0.219 4.520 4.740 -0.001 0.000 0.190 68 N C 1.862 177.429 175.510 0.094 0.000 1.024 68 N CA 1.849 54.994 53.050 0.158 0.000 0.853 68 N CB -0.402 38.182 38.487 0.163 0.000 1.008 68 N HN 0.540 nan 8.380 nan 0.000 0.424 69 Q N -0.147 119.719 119.800 0.109 0.000 2.096 69 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 69 Q C 1.298 177.351 176.000 0.088 0.000 0.982 69 Q CA 1.475 57.329 55.803 0.086 0.000 0.850 69 Q CB -0.083 28.704 28.738 0.081 0.000 0.901 69 Q HN 0.406 nan 8.270 nan 0.000 0.422 70 D N -0.142 120.351 120.400 0.156 0.000 2.117 70 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 70 D C 1.996 178.384 176.300 0.147 0.000 0.987 70 D CA 0.872 54.972 54.000 0.167 0.000 0.829 70 D CB -0.169 40.828 40.800 0.329 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.460 71 V N 1.212 121.157 119.914 0.053 0.000 2.261 71 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 71 V C 2.205 178.250 176.094 -0.081 0.000 1.047 71 V CA 1.803 64.019 62.300 -0.140 0.000 1.015 71 V CB -0.463 30.928 31.823 -0.721 0.000 0.642 71 V HN 0.103 nan 8.190 nan 0.000 0.446 72 D N 0.360 120.736 120.400 -0.040 0.000 2.116 72 D HA -0.189 4.450 4.640 -0.001 0.000 0.193 72 D C 2.153 178.443 176.300 -0.017 0.000 0.998 72 D CA 1.884 55.880 54.000 -0.007 0.000 0.836 72 D CB -0.181 40.634 40.800 0.027 0.000 0.951 72 D HN 0.381 nan 8.370 nan 0.000 0.449 73 A N 0.463 123.279 122.820 -0.007 0.000 1.933 73 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 73 A C 2.368 179.928 177.584 -0.041 0.000 1.175 73 A CA 2.366 54.391 52.037 -0.020 0.000 0.628 73 A CB -0.827 18.165 19.000 -0.014 0.000 0.814 73 A HN 0.313 nan 8.150 nan 0.000 0.444 74 A N -0.527 122.274 122.820 -0.031 0.000 1.873 74 A HA 0.016 4.335 4.320 -0.001 0.000 0.215 74 A C 2.233 179.765 177.584 -0.086 0.000 1.186 74 A CA 1.737 53.752 52.037 -0.038 0.000 0.616 74 A CB -0.978 18.044 19.000 0.038 0.000 0.823 74 A HN 0.374 nan 8.150 nan 0.000 0.442 75 V N 0.201 120.057 119.914 -0.097 0.000 2.287 75 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 75 V C 2.656 178.645 176.094 -0.175 0.000 1.053 75 V CA 2.356 64.554 62.300 -0.170 0.000 1.027 75 V CB -0.863 30.896 31.823 -0.107 0.000 0.646 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N 0.055 120.495 120.500 -0.101 0.000 2.096 76 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 76 R C 2.470 178.718 176.300 -0.086 0.000 1.127 76 R CA 1.404 57.456 56.100 -0.080 0.000 0.968 76 R CB -0.834 29.439 30.300 -0.045 0.000 0.861 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 G N 1.347 110.095 108.800 -0.087 0.000 2.421 77 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 77 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 77 G C 1.451 176.291 174.900 -0.100 0.000 1.171 77 G CA 0.613 45.665 45.100 -0.080 0.000 0.775 77 G HN 0.153 nan 8.290 nan 0.000 0.543 78 I N 0.539 121.018 120.570 -0.152 0.000 2.127 78 I HA -0.193 3.976 4.170 -0.001 0.000 0.241 78 I C 2.677 178.693 176.117 -0.169 0.000 1.075 78 I CA 0.967 62.150 61.300 -0.194 0.000 1.334 78 I CB -0.191 37.581 38.000 -0.380 0.000 1.040 78 I HN 0.124 nan 8.210 nan 0.000 0.405 79 L N -0.174 120.935 121.223 -0.191 0.000 2.191 79 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 79 L C 2.312 179.149 176.870 -0.055 0.000 1.103 79 L CA 1.135 55.908 54.840 -0.111 0.000 0.769 79 L CB -0.511 41.489 42.059 -0.097 0.000 0.908 79 L HN 0.177 nan 8.230 nan 0.000 0.438 80 R N -0.540 119.926 120.500 -0.056 0.000 2.317 80 R HA 0.058 4.398 4.340 -0.001 0.000 0.208 80 R C 0.603 176.887 176.300 -0.028 0.000 0.914 80 R CA -0.142 55.937 56.100 -0.035 0.000 1.060 80 R CB 0.002 30.282 30.300 -0.034 0.000 1.015 80 R HN 0.192 nan 8.270 nan 0.000 0.498 81 N N 0.535 119.215 118.700 -0.033 0.000 2.422 81 N HA 0.107 4.846 4.740 -0.001 0.000 0.266 81 N C 0.352 175.857 175.510 -0.008 0.000 1.007 81 N CA 0.023 53.060 53.050 -0.022 0.000 0.941 81 N CB 1.726 40.197 38.487 -0.027 0.000 1.115 81 N HN 0.033 nan 8.380 nan 0.000 0.492 82 A N 4.563 127.382 122.820 -0.002 0.000 2.019 82 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 82 A C 1.892 179.483 177.584 0.012 0.000 1.164 82 A CA 1.277 53.317 52.037 0.005 0.000 0.644 82 A CB -0.019 18.983 19.000 0.004 0.000 0.805 82 A HN 0.767 nan 8.150 nan 0.000 0.449 83 K N -0.647 119.760 120.400 0.011 0.000 2.166 83 K HA 0.193 4.512 4.320 -0.001 0.000 0.201 83 K C 1.705 178.322 176.600 0.027 0.000 1.052 83 K CA 0.767 57.065 56.287 0.018 0.000 0.969 83 K CB -0.159 32.352 32.500 0.017 0.000 0.761 83 K HN 0.428 nan 8.250 nan 0.000 0.459 84 L N 1.051 122.288 121.223 0.023 0.000 2.095 84 L HA -0.059 4.280 4.340 -0.001 0.000 0.204 84 L C 2.572 179.484 176.870 0.071 0.000 1.080 84 L CA 0.910 55.773 54.840 0.037 0.000 0.759 84 L CB -0.364 41.698 42.059 0.005 0.000 0.914 84 L HN 0.132 nan 8.230 nan 0.000 0.439 85 K N 0.733 121.161 120.400 0.046 0.000 2.020 85 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 85 K C -0.493 176.182 176.600 0.126 0.000 1.050 85 K CA 1.813 58.146 56.287 0.076 0.000 0.929 85 K CB -0.829 31.694 32.500 0.038 0.000 0.714 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.115 nan 4.420 nan 0.000 0.217 86 P C 1.545 178.898 177.300 0.088 0.000 1.150 86 P CA 1.073 64.218 63.100 0.075 0.000 0.832 86 P CB -0.046 31.681 31.700 0.045 0.000 0.787 87 V N -0.794 119.178 119.914 0.097 0.000 2.307 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 87 V C 2.609 178.793 176.094 0.149 0.000 1.045 87 V CA 1.751 64.112 62.300 0.101 0.000 1.024 87 V CB -1.649 30.224 31.823 0.082 0.000 0.651 87 V HN -0.029 nan 8.190 nan 0.000 0.449 88 Y N 1.538 121.873 120.300 0.058 0.000 2.128 88 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 88 Y C 2.385 178.322 175.900 0.062 0.000 1.154 88 Y CA 2.128 60.268 58.100 0.067 0.000 1.149 88 Y CB -0.338 38.151 38.460 0.048 0.000 0.976 88 Y HN 0.299 nan 8.280 nan 0.000 0.505 89 D N -0.795 119.708 120.400 0.171 0.000 2.178 89 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 89 D C 2.399 178.705 176.300 0.010 0.000 0.980 89 D CA 1.565 55.610 54.000 0.076 0.000 0.842 89 D CB -0.445 40.419 40.800 0.107 0.000 0.948 89 D HN 0.495 nan 8.370 nan 0.000 0.472 90 S N -0.537 115.182 115.700 0.031 0.000 2.481 90 S HA -0.018 4.452 4.470 -0.001 0.000 0.231 90 S C 1.040 175.670 174.600 0.049 0.000 0.996 90 S CA -0.016 58.206 58.200 0.038 0.000 0.942 90 S CB -0.192 63.036 63.200 0.048 0.000 0.768 90 S HN 0.105 nan 8.310 nan 0.000 0.520 91 L N 3.028 124.254 121.223 0.005 0.000 2.399 91 L HA 0.348 4.688 4.340 -0.001 0.000 0.266 91 L C 0.561 177.390 176.870 -0.068 0.000 1.114 91 L CA -0.910 53.940 54.840 0.018 0.000 0.804 91 L CB 0.474 42.520 42.059 -0.023 0.000 1.146 91 L HN 0.394 nan 8.230 nan 0.000 0.451 92 D N 1.265 121.635 120.400 -0.050 0.000 2.371 92 D HA 0.047 4.686 4.640 -0.001 0.000 0.242 92 D C 0.761 176.969 176.300 -0.154 0.000 1.218 92 D CA -0.108 53.836 54.000 -0.093 0.000 0.945 92 D CB 1.417 42.157 40.800 -0.100 0.000 1.137 92 D HN 0.582 nan 8.370 nan 0.000 0.464 93 A N 1.068 123.816 122.820 -0.120 0.000 1.933 93 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 93 A C 2.353 179.859 177.584 -0.130 0.000 1.175 93 A CA 1.389 53.368 52.037 -0.097 0.000 0.628 93 A CB -0.789 18.202 19.000 -0.014 0.000 0.814 93 A HN 0.455 nan 8.150 nan 0.000 0.444 94 V N -0.026 119.749 119.914 -0.233 0.000 2.270 94 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 94 V C 2.597 178.367 176.094 -0.541 0.000 1.043 94 V CA 2.230 64.220 62.300 -0.516 0.000 1.014 94 V CB -0.820 30.552 31.823 -0.752 0.000 0.645 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.319 119.928 120.500 -0.421 0.000 2.120 95 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 95 R C 2.512 178.672 176.300 -0.233 0.000 1.123 95 R CA 1.162 57.047 56.100 -0.358 0.000 0.975 95 R CB -0.360 29.835 30.300 -0.175 0.000 0.866 95 R HN 0.474 nan 8.270 nan 0.000 0.446 96 R N 0.484 120.861 120.500 -0.204 0.000 2.103 96 R HA -0.155 4.184 4.340 -0.001 0.000 0.242 96 R C 2.362 178.662 176.300 -0.001 0.000 1.142 96 R CA 1.611 57.614 56.100 -0.162 0.000 0.960 96 R CB -0.437 29.644 30.300 -0.364 0.000 0.858 96 R HN 0.226 nan 8.270 nan 0.000 0.439 97 A N 1.089 123.863 122.820 -0.076 0.000 1.908 97 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 97 A C 2.372 179.876 177.584 -0.133 0.000 1.181 97 A CA 1.786 53.810 52.037 -0.022 0.000 0.627 97 A CB -0.700 18.393 19.000 0.154 0.000 0.818 97 A HN 0.431 nan 8.150 nan 0.000 0.445 98 A N -0.146 122.445 122.820 -0.382 0.000 1.902 98 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 98 A C 2.524 179.903 177.584 -0.341 0.000 1.181 98 A CA 2.215 53.883 52.037 -0.614 0.000 0.623 98 A CB -1.071 17.007 19.000 -1.536 0.000 0.818 98 A HN 1.102 nan 8.150 nan 0.000 0.443 99 A N 0.074 122.846 122.820 -0.080 0.000 1.883 99 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 99 A C 2.119 179.780 177.584 0.128 0.000 1.186 99 A CA 1.664 53.861 52.037 0.268 0.000 0.624 99 A CB -0.688 18.558 19.000 0.411 0.000 0.822 99 A HN 0.516 nan 8.150 nan 0.000 0.444 100 I N -0.022 120.611 120.570 0.106 0.000 2.226 100 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 100 I C 2.523 178.676 176.117 0.060 0.000 1.100 100 I CA 1.424 62.760 61.300 0.060 0.000 1.374 100 I CB -0.524 37.497 38.000 0.035 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.419 120.134 118.700 0.025 0.000 2.036 101 N HA -0.216 4.523 4.740 -0.001 0.000 0.195 101 N C 1.964 177.537 175.510 0.106 0.000 1.037 101 N CA 1.929 55.011 53.050 0.054 0.000 0.855 101 N CB -0.139 38.370 38.487 0.037 0.000 1.033 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.002 119.606 119.600 0.014 0.000 2.117 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.262 102 M C 2.264 178.498 176.300 -0.110 0.000 1.065 102 M CA 1.118 56.327 55.300 -0.152 0.000 1.114 102 M CB -0.243 32.139 32.600 -0.363 0.000 1.361 102 M HN -0.038 nan 8.290 nan 0.000 0.408 103 V N -0.048 119.841 119.914 -0.041 0.000 2.343 103 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 103 V C 2.128 178.236 176.094 0.024 0.000 1.051 103 V CA 1.876 64.157 62.300 -0.032 0.000 1.036 103 V CB -0.797 31.009 31.823 -0.028 0.000 0.654 103 V HN 0.344 nan 8.190 nan 0.000 0.451 104 F N 0.624 120.549 119.950 -0.042 0.000 2.091 104 F HA -0.311 4.215 4.527 -0.002 0.000 0.299 104 F C 2.622 178.432 175.800 0.016 0.000 1.103 104 F CA 2.569 60.567 58.000 -0.003 0.000 1.228 104 F CB -0.191 38.826 39.000 0.029 0.000 0.984 104 F HN 0.140 nan 8.300 nan 0.000 0.477 105 Q N -0.725 119.228 119.800 0.256 0.000 2.096 105 Q HA -0.118 4.222 4.340 -0.001 0.000 0.197 105 Q C 1.907 177.950 176.000 0.072 0.000 0.964 105 Q CA 1.485 57.411 55.803 0.205 0.000 0.838 105 Q CB 0.040 28.930 28.738 0.254 0.000 0.906 105 Q HN 0.489 nan 8.270 nan 0.000 0.444 106 M N -0.997 118.599 119.600 -0.006 0.000 2.331 106 M HA 0.244 4.723 4.480 -0.001 0.000 0.266 106 M C 0.193 176.470 176.300 -0.039 0.000 1.055 106 M CA 0.456 55.743 55.300 -0.023 0.000 1.048 106 M CB 1.810 34.352 32.600 -0.096 0.000 1.460 106 M HN 0.282 nan 8.290 nan 0.000 0.519 107 G N 1.704 110.465 108.800 -0.065 0.000 2.716 107 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G C 0.094 174.958 174.900 -0.060 0.000 1.337 107 G CA 0.010 45.068 45.100 -0.070 0.000 0.829 107 G HN 0.543 nan 8.290 nan 0.000 0.599 108 E N -0.316 119.850 120.200 -0.057 0.000 2.204 108 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 108 E C 2.440 179.024 176.600 -0.027 0.000 0.989 108 E CA 2.237 58.607 56.400 -0.049 0.000 0.824 108 E CB -0.278 29.391 29.700 -0.052 0.000 0.756 108 E HN 0.903 nan 8.360 nan 0.000 0.477 109 T N -1.713 112.830 114.554 -0.018 0.000 2.701 109 T HA -0.036 4.313 4.350 -0.001 0.000 0.263 109 T C 2.080 176.797 174.700 0.029 0.000 1.040 109 T CA 1.201 63.302 62.100 0.002 0.000 1.147 109 T CB -1.166 67.702 68.868 -0.001 0.000 0.865 109 T HN 0.245 nan 8.240 nan 0.000 0.426 110 G N 1.515 110.334 108.800 0.032 0.000 2.553 110 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 110 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 110 G C 1.779 176.761 174.900 0.136 0.000 1.195 110 G CA 1.749 46.899 45.100 0.083 0.000 0.779 110 G HN 0.738 nan 8.290 nan 0.000 0.577 111 V N 0.506 120.417 119.914 -0.005 0.000 2.626 111 V HA 0.203 4.323 4.120 -0.001 0.000 0.252 111 V C 2.888 179.014 176.094 0.054 0.000 1.067 111 V CA 2.090 64.326 62.300 -0.106 0.000 1.081 111 V CB -0.640 30.989 31.823 -0.324 0.000 0.686 111 V HN 0.474 nan 8.190 nan 0.000 0.468 112 A N 0.567 123.416 122.820 0.048 0.000 2.125 112 A HA 0.077 4.396 4.320 -0.001 0.000 0.219 112 A C 2.152 179.793 177.584 0.095 0.000 1.156 112 A CA 1.473 53.544 52.037 0.057 0.000 0.671 112 A CB -1.168 17.848 19.000 0.026 0.000 0.794 112 A HN 0.861 nan 8.150 nan 0.000 0.459 113 G N -2.345 106.540 108.800 0.143 0.000 3.088 113 G HA2 0.255 4.215 3.960 -0.001 0.000 0.212 113 G HA3 0.255 4.215 3.960 -0.001 0.000 0.212 113 G C 0.155 175.119 174.900 0.108 0.000 1.173 113 G CA -0.224 44.940 45.100 0.107 0.000 0.779 113 G HN 0.326 nan 8.290 nan 0.000 0.540 114 F N 1.950 121.882 119.950 -0.030 0.000 2.833 114 F HA 0.215 4.740 4.527 -0.002 0.000 0.327 114 F C 1.996 177.775 175.800 -0.035 0.000 1.184 114 F CA -0.286 57.694 58.000 -0.032 0.000 1.328 114 F CB -0.193 38.771 39.000 -0.059 0.000 1.440 114 F HN -0.038 nan 8.300 nan 0.000 0.569 115 T N -0.741 113.852 114.554 0.065 0.000 2.699 115 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 115 T C 2.017 176.728 174.700 0.019 0.000 1.036 115 T CA 1.655 63.776 62.100 0.034 0.000 1.147 115 T CB -0.043 68.829 68.868 0.006 0.000 0.862 115 T HN 0.335 nan 8.240 nan 0.000 0.446 116 N N 0.780 119.481 118.700 0.001 0.000 2.216 116 N HA 0.036 4.775 4.740 -0.001 0.000 0.183 116 N C 2.214 177.726 175.510 0.003 0.000 1.017 116 N CA 0.742 53.787 53.050 -0.008 0.000 0.861 116 N CB -0.423 38.049 38.487 -0.025 0.000 0.986 116 N HN 0.244 nan 8.380 nan 0.000 0.428 117 S N 1.455 117.179 115.700 0.041 0.000 2.356 117 S HA 0.036 4.506 4.470 -0.001 0.000 0.223 117 S C 2.157 176.750 174.600 -0.012 0.000 1.032 117 S CA 0.583 58.809 58.200 0.044 0.000 1.005 117 S CB -0.252 63.044 63.200 0.159 0.000 0.867 117 S HN 0.215 nan 8.310 nan 0.000 0.449 118 L N 0.989 122.220 121.223 0.014 0.000 2.043 118 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 118 L C 2.712 179.567 176.870 -0.025 0.000 1.075 118 L CA 1.522 56.354 54.840 -0.013 0.000 0.752 118 L CB -0.431 41.640 42.059 0.020 0.000 0.891 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 R N 0.093 120.580 120.500 -0.021 0.000 2.073 119 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 119 R C 2.371 178.630 176.300 -0.068 0.000 1.134 119 R CA 1.544 57.622 56.100 -0.037 0.000 0.952 119 R CB -0.159 30.123 30.300 -0.031 0.000 0.850 119 R HN 0.259 nan 8.270 nan 0.000 0.433 120 M N 0.421 119.979 119.600 -0.070 0.000 2.149 120 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 120 M C 2.209 178.410 176.300 -0.165 0.000 1.064 120 M CA 1.582 56.818 55.300 -0.107 0.000 1.102 120 M CB -0.233 32.326 32.600 -0.069 0.000 1.369 120 M HN 0.206 nan 8.290 nan 0.000 0.408 121 L N -0.348 120.811 121.223 -0.106 0.000 2.017 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.660 179.463 176.870 -0.111 0.000 1.073 121 L CA 1.524 56.332 54.840 -0.054 0.000 0.745 121 L CB -0.724 41.327 42.059 -0.013 0.000 0.894 121 L HN 0.358 nan 8.230 nan 0.000 0.432 122 Q N 0.100 119.854 119.800 -0.076 0.000 2.135 122 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 122 Q C 2.099 178.014 176.000 -0.141 0.000 0.981 122 Q CA 1.652 57.416 55.803 -0.065 0.000 0.856 122 Q CB 0.018 28.736 28.738 -0.034 0.000 0.902 122 Q HN 0.494 nan 8.270 nan 0.000 0.425 123 Q N -0.189 119.493 119.800 -0.196 0.000 2.472 123 Q HA -0.009 4.331 4.340 -0.001 0.000 0.208 123 Q C -0.320 175.440 176.000 -0.400 0.000 0.958 123 Q CA 0.482 56.147 55.803 -0.231 0.000 0.932 123 Q CB 0.373 28.999 28.738 -0.187 0.000 1.007 123 Q HN 0.258 nan 8.270 nan 0.000 0.508 124 K N 0.648 120.632 120.400 -0.693 0.000 3.129 124 K HA -0.170 4.149 4.320 -0.001 0.000 0.273 124 K C -0.853 174.953 176.600 -1.325 0.000 1.123 124 K CA 0.465 55.861 56.287 -1.485 0.000 0.800 124 K CB -1.122 30.820 32.500 -0.930 0.000 1.238 124 K HN 0.261 nan 8.250 nan 0.000 0.492 125 R N 0.242 120.292 120.500 -0.751 0.000 3.235 125 R HA 0.071 4.410 4.340 -0.001 0.000 0.232 125 R C 0.572 176.749 176.300 -0.204 0.000 1.475 125 R CA -0.130 55.734 56.100 -0.393 0.000 1.405 125 R CB -0.283 29.890 30.300 -0.212 0.000 1.266 125 R HN 0.319 nan 8.270 nan 0.000 0.650 126 W N 0.759 122.064 121.300 0.008 0.000 2.381 126 W HA -0.132 4.528 4.660 0.000 0.000 0.301 126 W C 1.187 177.723 176.519 0.027 0.000 1.205 126 W CA 0.335 57.694 57.345 0.023 0.000 1.285 126 W CB 0.086 29.567 29.460 0.035 0.000 1.133 126 W HN 0.346 nan 8.180 nan 0.000 0.521 127 D N 0.243 120.783 120.400 0.233 0.000 2.117 127 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 127 D C 1.796 178.151 176.300 0.091 0.000 0.982 127 D CA 1.397 55.482 54.000 0.142 0.000 0.828 127 D CB -0.419 40.440 40.800 0.099 0.000 0.967 127 D HN 0.223 nan 8.370 nan 0.000 0.464 128 E N 0.477 120.709 120.200 0.054 0.000 2.051 128 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 128 E C 2.113 178.735 176.600 0.036 0.000 0.991 128 E CA 1.028 57.442 56.400 0.023 0.000 0.799 128 E CB -0.109 29.582 29.700 -0.014 0.000 0.748 128 E HN 0.211 nan 8.360 nan 0.000 0.449 129 A N 1.614 124.466 122.820 0.054 0.000 1.892 129 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 129 A C 2.422 180.064 177.584 0.097 0.000 1.188 129 A CA 2.035 54.109 52.037 0.062 0.000 0.631 129 A CB -0.828 18.223 19.000 0.085 0.000 0.822 129 A HN 0.315 nan 8.150 nan 0.000 0.447 130 A N -0.750 122.152 122.820 0.137 0.000 1.902 130 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 130 A C 2.240 179.875 177.584 0.085 0.000 1.181 130 A CA 1.794 53.920 52.037 0.149 0.000 0.623 130 A CB -0.945 18.149 19.000 0.157 0.000 0.818 130 A HN 0.425 nan 8.150 nan 0.000 0.443 131 V N 1.127 121.071 119.914 0.050 0.000 2.295 131 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 131 V C 2.505 178.597 176.094 -0.003 0.000 1.049 131 V CA 2.185 64.486 62.300 0.002 0.000 1.024 131 V CB -0.935 30.888 31.823 0.000 0.000 0.648 131 V HN 0.750 nan 8.190 nan 0.000 0.447 132 N N 0.129 118.847 118.700 0.029 0.000 2.188 132 N HA -0.107 4.632 4.740 -0.001 0.000 0.184 132 N C 1.909 177.477 175.510 0.096 0.000 1.018 132 N CA 1.243 54.313 53.050 0.034 0.000 0.858 132 N CB -0.044 38.461 38.487 0.030 0.000 0.989 132 N HN 0.427 nan 8.380 nan 0.000 0.426 133 L N 0.868 122.199 121.223 0.180 0.000 2.079 133 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 133 L C 2.440 179.538 176.870 0.380 0.000 1.081 133 L CA 1.296 56.373 54.840 0.395 0.000 0.752 133 L CB -0.369 41.959 42.059 0.450 0.000 0.896 133 L HN 0.179 nan 8.230 nan 0.000 0.433 134 A N -0.654 122.203 122.820 0.061 0.000 2.168 134 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 134 A C 1.308 178.747 177.584 -0.243 0.000 1.152 134 A CA 0.620 52.443 52.037 -0.357 0.000 0.716 134 A CB -0.228 18.305 19.000 -0.779 0.000 0.794 134 A HN 0.257 nan 8.150 nan 0.000 0.465 135 K N 1.840 122.210 120.400 -0.050 0.000 2.502 135 K HA 0.229 4.549 4.320 -0.001 0.000 0.244 135 K C -0.648 175.974 176.600 0.038 0.000 1.249 135 K CA 0.193 56.465 56.287 -0.024 0.000 1.193 135 K CB -0.165 32.312 32.500 -0.039 0.000 1.674 135 K HN 0.497 nan 8.250 nan 0.000 0.302 136 S N -1.246 114.537 115.700 0.140 0.000 2.550 136 S HA 0.274 4.744 4.470 -0.001 0.000 0.270 136 S C 0.550 175.307 174.600 0.262 0.000 1.145 136 S CA -1.170 57.154 58.200 0.206 0.000 0.852 136 S CB 2.072 65.537 63.200 0.442 0.000 1.119 136 S HN 0.467 nan 8.310 nan 0.000 0.465 137 R N 0.090 120.724 120.500 0.222 0.000 2.103 137 R HA -0.162 4.177 4.340 -0.001 0.000 0.242 137 R C 1.859 178.343 176.300 0.307 0.000 1.142 137 R CA 2.321 58.551 56.100 0.216 0.000 0.960 137 R CB -0.521 29.885 30.300 0.176 0.000 0.858 137 R HN 0.801 nan 8.270 nan 0.000 0.439 138 W N 0.676 122.110 121.300 0.223 0.000 2.302 138 W HA -0.332 4.329 4.660 0.000 0.000 0.320 138 W C 1.954 178.598 176.519 0.209 0.000 1.241 138 W CA 2.074 59.559 57.345 0.232 0.000 1.264 138 W CB -1.112 28.547 29.460 0.331 0.000 1.154 138 W HN 0.236 nan 8.180 nan 0.000 0.483 139 Y N 1.563 121.834 120.300 -0.048 0.000 2.145 139 Y HA -0.273 4.276 4.550 -0.001 0.000 0.286 139 Y C 2.215 178.012 175.900 -0.171 0.000 1.145 139 Y CA 2.793 60.698 58.100 -0.325 0.000 1.148 139 Y CB -1.008 37.376 38.460 -0.128 0.000 0.981 139 Y HN 0.045 nan 8.280 nan 0.000 0.507 140 N N -0.627 118.123 118.700 0.083 0.000 2.244 140 N HA -0.168 4.571 4.740 -0.001 0.000 0.183 140 N C 1.636 177.102 175.510 -0.073 0.000 1.016 140 N CA 1.397 54.454 53.050 0.012 0.000 0.866 140 N CB -0.061 38.487 38.487 0.101 0.000 0.980 140 N HN 0.388 nan 8.380 nan 0.000 0.430 141 Q N -0.581 119.197 119.800 -0.038 0.000 2.163 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.198 141 Q C 0.514 176.461 176.000 -0.088 0.000 0.954 141 Q CA 1.033 56.816 55.803 -0.032 0.000 0.851 141 Q CB 0.041 28.803 28.738 0.039 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -1.752 112.702 114.554 -0.167 0.000 3.504 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.286 142 T C -2.297 172.155 174.700 -0.414 0.000 1.530 142 T CA -1.606 60.369 62.100 -0.209 0.000 1.652 142 T CB 1.323 70.138 68.868 -0.089 0.000 0.895 142 T HN -0.115 nan 8.240 nan 0.000 0.674 143 P HA -0.058 nan 4.420 nan 0.000 0.217 143 P C 1.113 178.117 177.300 -0.494 0.000 1.150 143 P CA 1.021 63.672 63.100 -0.748 0.000 0.832 143 P CB 0.226 31.512 31.700 -0.690 0.000 0.787 144 N N -0.191 118.332 118.700 -0.296 0.000 2.142 144 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 144 N C 1.995 177.403 175.510 -0.170 0.000 1.023 144 N CA 0.872 53.804 53.050 -0.197 0.000 0.852 144 N CB -0.858 37.547 38.487 -0.137 0.000 0.998 144 N HN 0.116 nan 8.380 nan 0.000 0.424 145 R N 0.805 121.217 120.500 -0.147 0.000 2.073 145 R HA 0.008 4.347 4.340 -0.001 0.000 0.234 145 R C 1.891 178.148 176.300 -0.072 0.000 1.134 145 R CA 1.331 57.400 56.100 -0.052 0.000 0.952 145 R CB -0.300 30.025 30.300 0.042 0.000 0.850 145 R HN 0.197 nan 8.270 nan 0.000 0.433 146 A N 1.427 124.030 122.820 -0.361 0.000 1.908 146 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 146 A C 2.070 179.538 177.584 -0.193 0.000 1.181 146 A CA 1.710 53.327 52.037 -0.700 0.000 0.627 146 A CB -0.374 17.794 19.000 -1.387 0.000 0.818 146 A HN 0.342 nan 8.150 nan 0.000 0.445 147 K N -0.708 119.611 120.400 -0.134 0.000 2.063 147 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 147 K C 2.350 178.960 176.600 0.018 0.000 1.048 147 K CA 1.595 57.890 56.287 0.012 0.000 0.928 147 K CB -0.200 32.287 32.500 -0.023 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.306 120.780 120.500 -0.044 0.000 2.073 148 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 148 R C 2.324 178.697 176.300 0.122 0.000 1.134 148 R CA 1.330 57.371 56.100 -0.099 0.000 0.952 148 R CB -0.424 29.650 30.300 -0.376 0.000 0.850 148 R HN 0.026 nan 8.270 nan 0.000 0.433 149 V N 1.357 121.417 119.914 0.243 0.000 2.358 149 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 149 V C 2.264 178.540 176.094 0.304 0.000 1.047 149 V CA 1.624 64.116 62.300 0.319 0.000 1.035 149 V CB -0.355 31.788 31.823 0.533 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N -0.045 120.759 120.570 0.390 0.000 2.226 150 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 150 I C 2.551 178.818 176.117 0.250 0.000 1.100 150 I CA 1.868 63.410 61.300 0.402 0.000 1.374 150 I CB -0.651 37.543 38.000 0.323 0.000 1.057 150 I HN 0.291 nan 8.210 nan 0.000 0.413 151 T N 0.074 114.715 114.554 0.146 0.000 2.759 151 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 151 T C 1.883 176.594 174.700 0.017 0.000 1.042 151 T CA 2.030 64.174 62.100 0.073 0.000 1.140 151 T CB -0.307 68.584 68.868 0.037 0.000 0.864 151 T HN 0.410 nan 8.240 nan 0.000 0.455 152 T N 1.558 116.110 114.554 -0.004 0.000 2.737 152 T HA -0.024 4.325 4.350 -0.001 0.000 0.265 152 T C 1.570 176.116 174.700 -0.257 0.000 1.038 152 T CA 0.955 62.945 62.100 -0.184 0.000 1.144 152 T CB -0.476 68.254 68.868 -0.230 0.000 0.866 152 T HN 0.251 nan 8.240 nan 0.000 0.434 153 F N 1.383 121.275 119.950 -0.096 0.000 2.171 153 F HA 0.058 4.584 4.527 -0.000 0.000 0.300 153 F C 2.575 178.255 175.800 -0.200 0.000 1.090 153 F CA 0.671 58.594 58.000 -0.129 0.000 1.293 153 F CB -0.423 38.609 39.000 0.054 0.000 1.013 153 F HN -0.006 nan 8.300 nan 0.000 0.486 154 R N -0.098 120.477 120.500 0.125 0.000 2.075 154 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 154 R C 2.089 178.314 176.300 -0.125 0.000 1.126 154 R CA 2.007 58.158 56.100 0.086 0.000 0.963 154 R CB -0.337 30.035 30.300 0.119 0.000 0.858 154 R HN 0.409 nan 8.270 nan 0.000 0.435 155 T N -4.386 110.058 114.554 -0.183 0.000 3.023 155 T HA 0.185 4.534 4.350 -0.001 0.000 0.249 155 T C 1.286 175.782 174.700 -0.340 0.000 1.050 155 T CA 0.505 62.476 62.100 -0.214 0.000 1.088 155 T CB 0.528 69.323 68.868 -0.121 0.000 0.946 155 T HN 0.368 nan 8.240 nan 0.000 0.480 156 G N 2.071 110.603 108.800 -0.447 0.000 2.225 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.267 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.267 156 G C 0.218 174.869 174.900 -0.416 0.000 1.024 156 G CA 0.840 45.650 45.100 -0.483 0.000 0.784 156 G HN 1.258 nan 8.290 nan 0.000 0.507 157 T N -4.606 109.725 114.554 -0.371 0.000 2.926 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.289 157 T C 0.380 174.884 174.700 -0.326 0.000 1.054 157 T CA -0.658 61.268 62.100 -0.291 0.000 1.015 157 T CB 1.390 70.197 68.868 -0.100 0.000 1.167 157 T HN 0.297 nan 8.240 nan 0.000 0.526 158 W N 0.399 121.702 121.300 0.004 0.000 3.391 158 W HA 0.256 4.916 4.660 -0.000 0.000 0.372 158 W C 0.752 177.330 176.519 0.099 0.000 1.171 158 W CA -0.604 56.780 57.345 0.066 0.000 1.862 158 W CB 0.006 29.488 29.460 0.036 0.000 1.048 158 W HN 0.750 nan 8.180 nan 0.000 0.726 159 D N 0.872 121.395 120.400 0.205 0.000 2.149 159 D HA -0.207 4.432 4.640 -0.001 0.000 0.198 159 D C 2.247 178.610 176.300 0.105 0.000 0.990 159 D CA 1.673 55.751 54.000 0.129 0.000 0.839 159 D CB -0.440 40.395 40.800 0.057 0.000 0.948 159 D HN 0.171 nan 8.370 nan 0.000 0.460 160 A N -0.872 122.005 122.820 0.094 0.000 2.168 160 A HA -0.109 4.210 4.320 -0.001 0.000 0.215 160 A C 1.123 178.566 177.584 -0.235 0.000 1.152 160 A CA 0.755 52.742 52.037 -0.083 0.000 0.716 160 A CB -0.469 18.436 19.000 -0.159 0.000 0.794 160 A HN 0.299 nan 8.150 nan 0.000 0.465 161 Y N -0.436 119.940 120.300 0.127 0.000 2.481 161 Y HA 0.242 4.791 4.550 -0.001 0.000 0.247 161 Y C 0.923 176.850 175.900 0.046 0.000 1.151 161 Y CA -0.220 57.938 58.100 0.096 0.000 1.238 161 Y CB 0.413 38.958 38.460 0.142 0.000 1.179 161 Y HN 0.113 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.552 32.500 0.086 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543