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 3dn1_1_A 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 YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.733 176.300 -0.946 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.737 32.600 -1.439 0.000 1.302 2 N N 1.800 120.005 118.700 -0.826 0.000 3.179 2 N HA 0.443 5.182 4.740 -0.001 0.000 0.250 2 N C -0.174 175.170 175.510 -0.276 0.000 1.507 2 N CA -0.658 52.155 53.050 -0.395 0.000 0.883 2 N CB 0.168 38.606 38.487 -0.082 0.000 1.435 2 N HN 0.538 nan 8.380 nan 0.000 0.532 3 I N -0.270 120.270 120.570 -0.051 0.000 2.264 3 I HA 0.021 4.190 4.170 -0.001 0.000 0.248 3 I C 1.118 177.092 176.117 -0.239 0.000 1.111 3 I CA 1.391 62.605 61.300 -0.144 0.000 1.382 3 I CB -0.542 37.334 38.000 -0.207 0.000 1.060 3 I HN 0.589 nan 8.210 nan 0.000 0.418 4 F N 0.995 120.883 119.950 -0.103 0.000 2.102 4 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 4 F C 2.529 178.388 175.800 0.098 0.000 1.105 4 F CA 1.896 59.904 58.000 0.012 0.000 1.239 4 F CB -0.778 38.205 39.000 -0.029 0.000 0.991 4 F HN 0.096 nan 8.300 nan 0.000 0.474 5 E N -0.155 120.109 120.200 0.107 0.000 2.106 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 5 E C 2.199 178.734 176.600 -0.109 0.000 0.984 5 E CA 1.229 57.613 56.400 -0.027 0.000 0.806 5 E CB -0.272 29.340 29.700 -0.146 0.000 0.750 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.704 120.157 119.600 -0.245 0.000 2.067 6 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 6 M C 2.127 178.336 176.300 -0.152 0.000 1.069 6 M CA 1.550 56.617 55.300 -0.389 0.000 1.117 6 M CB -0.009 32.291 32.600 -0.500 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.239 120.922 121.223 -0.104 0.000 2.093 7 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 7 L C 2.647 179.444 176.870 -0.122 0.000 1.085 7 L CA 0.927 55.699 54.840 -0.113 0.000 0.755 7 L CB -0.628 41.299 42.059 -0.220 0.000 0.904 7 L HN 0.331 nan 8.230 nan 0.000 0.435 8 R N 0.953 121.399 120.500 -0.090 0.000 2.091 8 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 8 R C 1.973 178.228 176.300 -0.076 0.000 1.136 8 R CA 1.780 57.777 56.100 -0.172 0.000 0.959 8 R CB -0.650 29.599 30.300 -0.086 0.000 0.856 8 R HN 0.294 nan 8.270 nan 0.000 0.437 9 I N 0.311 120.882 120.570 0.002 0.000 2.163 9 I HA -0.249 3.920 4.170 -0.001 0.000 0.240 9 I C 1.543 177.705 176.117 0.075 0.000 1.081 9 I CA 1.667 63.007 61.300 0.066 0.000 1.353 9 I CB -0.338 37.775 38.000 0.188 0.000 1.054 9 I HN 0.179 nan 8.210 nan 0.000 0.407 10 D N 0.389 120.858 120.400 0.116 0.000 2.178 10 D HA -0.135 4.504 4.640 -0.001 0.000 0.202 10 D C 2.052 178.399 176.300 0.079 0.000 0.974 10 D CA 1.091 55.165 54.000 0.123 0.000 0.841 10 D CB -0.072 40.835 40.800 0.177 0.000 0.953 10 D HN 0.354 nan 8.370 nan 0.000 0.478 11 E N -0.093 120.125 120.200 0.030 0.000 2.389 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.199 11 E C 1.360 177.966 176.600 0.011 0.000 0.978 11 E CA 0.452 56.887 56.400 0.058 0.000 0.912 11 E CB 0.739 30.479 29.700 0.066 0.000 0.907 11 E HN 0.181 nan 8.360 nan 0.000 0.494 12 G N 1.700 110.470 108.800 -0.050 0.000 2.750 12 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.228 12 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.228 12 G C -0.888 173.946 174.900 -0.109 0.000 1.367 12 G CA -0.088 44.962 45.100 -0.083 0.000 0.871 12 G HN 0.189 nan 8.290 nan 0.000 0.560 13 L N -0.117 121.039 121.223 -0.111 0.000 2.441 13 L HA 0.866 5.205 4.340 -0.001 0.000 0.270 13 L C -0.121 176.692 176.870 -0.096 0.000 0.973 13 L CA -0.636 54.151 54.840 -0.089 0.000 0.842 13 L CB 1.666 43.678 42.059 -0.080 0.000 1.239 13 L HN 0.796 nan 8.230 nan 0.000 0.406 14 R N 5.238 125.696 120.500 -0.069 0.000 2.575 14 R HA 0.500 4.839 4.340 -0.001 0.000 0.293 14 R C 0.002 176.345 176.300 0.071 0.000 0.983 14 R CA -0.694 55.363 56.100 -0.073 0.000 0.887 14 R CB 1.949 32.055 30.300 -0.325 0.000 1.184 14 R HN 0.712 nan 8.270 nan 0.000 0.445 15 L N 1.657 122.912 121.223 0.054 0.000 2.592 15 L HA 0.204 4.543 4.340 -0.001 0.000 0.227 15 L C 0.006 176.931 176.870 0.092 0.000 1.127 15 L CA 0.713 55.595 54.840 0.071 0.000 0.884 15 L CB -0.058 42.023 42.059 0.038 0.000 1.065 15 L HN 0.349 nan 8.230 nan 0.000 0.457 16 K N 0.378 120.850 120.400 0.121 0.000 2.318 16 K HA 0.491 4.810 4.320 -0.001 0.000 0.249 16 K C -0.430 176.303 176.600 0.221 0.000 0.942 16 K CA -0.889 55.476 56.287 0.129 0.000 0.808 16 K CB 2.612 35.168 32.500 0.095 0.000 1.189 16 K HN -0.127 nan 8.250 nan 0.000 0.428 17 I N 3.447 124.115 120.570 0.164 0.000 2.826 17 I HA -0.135 4.035 4.170 -0.001 0.000 0.295 17 I C -0.235 176.051 176.117 0.281 0.000 1.213 17 I CA 0.529 61.931 61.300 0.171 0.000 1.436 17 I CB -0.389 37.649 38.000 0.064 0.000 1.348 17 I HN 0.562 nan 8.210 nan 0.000 0.570 18 Y N 4.599 124.998 120.300 0.166 0.000 2.669 18 Y HA 0.656 5.205 4.550 -0.001 0.000 0.335 18 Y C -1.088 174.908 175.900 0.160 0.000 1.116 18 Y CA -1.704 56.486 58.100 0.149 0.000 1.081 18 Y CB 0.881 39.394 38.460 0.089 0.000 1.297 18 Y HN 0.248 nan 8.280 nan 0.000 0.484 19 K N 2.281 122.767 120.400 0.144 0.000 2.183 19 K HA 0.211 4.530 4.320 -0.001 0.000 0.274 19 K C -0.838 175.798 176.600 0.060 0.000 1.009 19 K CA -0.807 55.452 56.287 -0.046 0.000 0.888 19 K CB 1.007 33.439 32.500 -0.114 0.000 1.078 19 K HN 0.830 nan 8.250 nan 0.000 0.459 20 D N 0.823 121.195 120.400 -0.047 0.000 2.356 20 D HA -0.091 4.548 4.640 -0.001 0.000 0.258 20 D C 1.169 177.487 176.300 0.030 0.000 1.279 20 D CA -0.137 53.907 54.000 0.073 0.000 1.016 20 D CB 0.046 40.879 40.800 0.055 0.000 1.107 20 D HN 0.559 nan 8.370 nan 0.000 0.544 21 T N -3.281 111.305 114.554 0.053 0.000 2.929 21 T HA -0.126 4.223 4.350 -0.001 0.000 0.271 21 T C 1.064 175.720 174.700 -0.073 0.000 1.085 21 T CA 0.863 62.970 62.100 0.012 0.000 1.125 21 T CB -0.225 68.672 68.868 0.047 0.000 0.874 21 T HN 0.385 nan 8.240 nan 0.000 0.494 22 E N 0.863 120.969 120.200 -0.156 0.000 2.479 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.193 22 E C 1.574 177.792 176.600 -0.636 0.000 1.049 22 E CA 0.545 56.726 56.400 -0.365 0.000 0.870 22 E CB 0.196 29.654 29.700 -0.404 0.000 0.944 22 E HN 0.739 nan 8.360 nan 0.000 0.492 23 G N 1.137 109.673 108.800 -0.440 0.000 2.141 23 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.231 23 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.231 23 G C -0.361 174.285 174.900 -0.422 0.000 0.984 23 G CA -0.185 44.675 45.100 -0.399 0.000 0.660 23 G HN 0.114 nan 8.290 nan 0.000 0.525 24 Y N -0.079 120.106 120.300 -0.190 0.000 2.323 24 Y HA 0.630 5.179 4.550 -0.001 0.000 0.331 24 Y C 0.777 176.523 175.900 -0.257 0.000 1.092 24 Y CA -2.159 55.804 58.100 -0.227 0.000 1.150 24 Y CB 0.449 38.838 38.460 -0.119 0.000 1.200 24 Y HN 0.171 nan 8.280 nan 0.000 0.472 25 Y N 1.543 121.889 120.300 0.077 0.000 2.721 25 Y HA 0.223 4.772 4.550 -0.001 0.000 0.329 25 Y C 0.721 176.540 175.900 -0.135 0.000 1.211 25 Y CA 0.386 58.457 58.100 -0.048 0.000 1.512 25 Y CB 0.025 38.475 38.460 -0.017 0.000 1.249 25 Y HN 0.497 nan 8.280 nan 0.000 0.549 26 T N 4.519 118.979 114.554 -0.157 0.000 2.864 26 T HA 0.699 5.048 4.350 -0.001 0.000 0.299 26 T C -1.215 173.260 174.700 -0.375 0.000 1.166 26 T CA -0.722 61.169 62.100 -0.348 0.000 1.007 26 T CB 2.035 70.537 68.868 -0.610 0.000 1.219 26 T HN 0.516 nan 8.240 nan 0.000 0.506 27 I N -0.206 120.334 120.570 -0.050 0.000 3.102 27 I HA 0.586 4.755 4.170 -0.001 0.000 0.310 27 I C 0.658 176.973 176.117 0.330 0.000 1.246 27 I CA 0.296 61.718 61.300 0.203 0.000 0.979 27 I CB 1.686 39.784 38.000 0.163 0.000 1.267 27 I HN 0.911 nan 8.210 nan 0.000 0.451 28 G N 4.770 113.765 108.800 0.324 0.000 2.561 28 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.289 28 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.289 28 G C -0.033 174.981 174.900 0.191 0.000 1.169 28 G CA 0.350 45.573 45.100 0.205 0.000 0.980 28 G HN 0.709 nan 8.290 nan 0.000 0.550 29 I N 2.789 123.433 120.570 0.123 0.000 2.325 29 I HA 0.466 4.635 4.170 -0.001 0.000 0.285 29 I C 1.429 177.694 176.117 0.246 0.000 1.128 29 I CA 0.683 61.968 61.300 -0.025 0.000 1.261 29 I CB 0.109 37.740 38.000 -0.614 0.000 1.529 29 I HN 1.743 nan 8.210 nan 0.000 0.557 30 G N 2.724 111.739 108.800 0.357 0.000 2.249 30 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.273 30 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.273 30 G C 0.156 175.247 174.900 0.317 0.000 1.036 30 G CA 0.075 45.425 45.100 0.416 0.000 0.824 30 G HN 0.776 nan 8.290 nan 0.000 0.504 31 H N -0.322 118.861 119.070 0.188 0.000 3.004 31 H HA 0.496 5.051 4.556 -0.001 0.000 0.267 31 H C 0.720 176.047 175.328 -0.002 0.000 1.165 31 H CA -0.883 55.211 56.048 0.076 0.000 1.450 31 H CB 0.316 30.142 29.762 0.106 0.000 1.488 31 H HN 0.328 nan 8.280 nan 0.000 0.478 32 L N 5.770 126.755 121.223 -0.397 0.000 2.513 32 L HA 0.026 4.365 4.340 -0.001 0.000 0.272 32 L C -0.056 176.601 176.870 -0.355 0.000 1.187 32 L CA 0.558 55.222 54.840 -0.293 0.000 0.895 32 L CB 0.157 42.072 42.059 -0.239 0.000 1.147 32 L HN 0.869 nan 8.230 nan 0.000 0.483 33 L N 3.161 124.313 121.223 -0.118 0.000 2.221 33 L HA 0.231 4.570 4.340 -0.001 0.000 0.202 33 L C 0.792 177.638 176.870 -0.039 0.000 1.074 33 L CA 0.773 55.600 54.840 -0.022 0.000 0.795 33 L CB -0.035 42.063 42.059 0.066 0.000 0.960 33 L HN 0.810 nan 8.230 nan 0.000 0.458 34 T N -1.958 112.573 114.554 -0.037 0.000 2.907 34 T HA 0.155 4.504 4.350 -0.001 0.000 0.344 34 T C -0.505 174.112 174.700 -0.138 0.000 1.675 34 T CA -0.661 61.400 62.100 -0.065 0.000 1.076 34 T CB 1.294 70.166 68.868 0.007 0.000 1.483 34 T HN -0.020 nan 8.240 nan 0.000 0.487 35 K N 1.101 121.326 120.400 -0.292 0.000 2.404 35 K HA 0.187 4.506 4.320 -0.001 0.000 0.194 35 K C 0.875 177.389 176.600 -0.144 0.000 1.023 35 K CA -0.074 55.873 56.287 -0.567 0.000 1.094 35 K CB 0.338 32.357 32.500 -0.802 0.000 0.841 35 K HN 0.455 nan 8.250 nan 0.000 0.523 36 S N 2.389 118.079 115.700 -0.017 0.000 2.549 36 S HA 0.086 4.555 4.470 -0.001 0.000 0.283 36 S C -1.551 173.158 174.600 0.181 0.000 1.320 36 S CA -1.347 56.895 58.200 0.071 0.000 1.058 36 S CB 0.724 63.961 63.200 0.060 0.000 0.882 36 S HN 0.035 nan 8.310 nan 0.000 0.498 37 P HA 0.059 nan 4.420 nan 0.000 0.245 37 P C 0.093 177.579 177.300 0.310 0.000 1.212 37 P CA 0.105 63.322 63.100 0.195 0.000 0.774 37 P CB -0.086 31.680 31.700 0.109 0.000 0.999 38 S N 0.558 116.396 115.700 0.230 0.000 2.439 38 S HA 0.159 4.628 4.470 -0.001 0.000 0.282 38 S C 1.096 175.712 174.600 0.027 0.000 1.170 38 S CA -0.726 57.552 58.200 0.131 0.000 1.054 38 S CB 0.066 63.299 63.200 0.056 0.000 0.956 38 S HN -0.127 nan 8.310 nan 0.000 0.490 39 L N 6.114 127.268 121.223 -0.115 0.000 2.083 39 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 39 L C 1.936 178.625 176.870 -0.301 0.000 1.083 39 L CA 1.844 56.379 54.840 -0.508 0.000 0.752 39 L CB -0.923 40.930 42.059 -0.342 0.000 0.899 39 L HN 0.683 nan 8.230 nan 0.000 0.433 40 N N 0.120 118.736 118.700 -0.140 0.000 2.120 40 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 40 N C 1.840 177.304 175.510 -0.077 0.000 1.024 40 N CA 1.534 54.530 53.050 -0.090 0.000 0.852 40 N CB -0.387 38.072 38.487 -0.047 0.000 1.003 40 N HN 0.520 nan 8.380 nan 0.000 0.424 41 A N 1.142 123.926 122.820 -0.059 0.000 1.908 41 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 41 A C 2.407 179.963 177.584 -0.046 0.000 1.181 41 A CA 2.034 54.051 52.037 -0.032 0.000 0.627 41 A CB -0.865 18.136 19.000 0.001 0.000 0.818 41 A HN 0.324 nan 8.150 nan 0.000 0.445 42 A N -0.525 122.235 122.820 -0.099 0.000 1.883 42 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 42 A C 2.181 179.710 177.584 -0.091 0.000 1.186 42 A CA 1.944 53.917 52.037 -0.107 0.000 0.624 42 A CB -0.478 18.339 19.000 -0.306 0.000 0.822 42 A HN 0.466 nan 8.150 nan 0.000 0.444 43 K N -0.418 119.908 120.400 -0.124 0.000 2.057 43 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 43 K C 2.430 179.006 176.600 -0.039 0.000 1.049 43 K CA 1.462 57.702 56.287 -0.077 0.000 0.931 43 K CB -0.223 32.227 32.500 -0.083 0.000 0.714 43 K HN 0.462 nan 8.250 nan 0.000 0.440 44 S N 0.793 116.471 115.700 -0.037 0.000 2.356 44 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 44 S C 1.664 176.261 174.600 -0.006 0.000 1.032 44 S CA 1.199 59.388 58.200 -0.019 0.000 1.005 44 S CB -0.104 63.086 63.200 -0.018 0.000 0.867 44 S HN 0.275 nan 8.310 nan 0.000 0.449 45 E N 0.908 121.107 120.200 -0.001 0.000 2.085 45 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 45 E C 2.075 178.698 176.600 0.038 0.000 0.994 45 E CA 0.930 57.342 56.400 0.021 0.000 0.801 45 E CB -0.719 28.997 29.700 0.027 0.000 0.743 45 E HN 0.456 nan 8.360 nan 0.000 0.453 46 L N 1.991 123.231 121.223 0.029 0.000 1.989 46 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 46 L C 1.597 178.471 176.870 0.007 0.000 1.071 46 L CA 2.032 56.888 54.840 0.027 0.000 0.749 46 L CB -0.715 41.355 42.059 0.018 0.000 0.890 46 L HN -0.068 nan 8.230 nan 0.000 0.431 47 D N -0.241 120.159 120.400 0.000 0.000 2.116 47 D HA -0.269 4.370 4.640 -0.001 0.000 0.193 47 D C 2.143 178.442 176.300 -0.001 0.000 0.998 47 D CA 1.761 55.759 54.000 -0.003 0.000 0.836 47 D CB -0.189 40.608 40.800 -0.006 0.000 0.951 47 D HN 0.448 nan 8.370 nan 0.000 0.449 48 K N 0.625 121.027 120.400 0.003 0.000 2.057 48 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 48 K C 1.995 178.598 176.600 0.006 0.000 1.049 48 K CA 1.420 57.711 56.287 0.006 0.000 0.931 48 K CB -0.075 32.431 32.500 0.010 0.000 0.714 48 K HN 0.049 nan 8.250 nan 0.000 0.440 49 A N 1.142 123.966 122.820 0.008 0.000 1.898 49 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 49 A C 1.997 179.561 177.584 -0.034 0.000 1.181 49 A CA 1.271 53.301 52.037 -0.012 0.000 0.620 49 A CB -0.338 18.642 19.000 -0.033 0.000 0.819 49 A HN 0.327 nan 8.150 nan 0.000 0.442 50 I N -1.484 119.069 120.570 -0.028 0.000 2.852 50 I HA 0.093 4.262 4.170 -0.001 0.000 0.264 50 I C 1.827 177.937 176.117 -0.012 0.000 1.179 50 I CA 1.388 62.673 61.300 -0.024 0.000 1.480 50 I CB -1.533 36.456 38.000 -0.018 0.000 1.111 50 I HN 0.532 nan 8.210 nan 0.000 0.441 51 G N 2.716 111.511 108.800 -0.008 0.000 2.137 51 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.237 51 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.237 51 G C 0.319 175.217 174.900 -0.003 0.000 1.002 51 G CA 0.413 45.511 45.100 -0.004 0.000 0.702 51 G HN 0.618 nan 8.290 nan 0.000 0.515 52 R N -2.006 118.492 120.500 -0.004 0.000 2.716 52 R HA 0.582 4.921 4.340 -0.001 0.000 0.271 52 R C -0.996 175.302 176.300 -0.003 0.000 1.028 52 R CA -1.105 54.993 56.100 -0.003 0.000 0.883 52 R CB 0.363 30.662 30.300 -0.002 0.000 1.250 52 R HN 0.014 nan 8.270 nan 0.000 0.465 53 N N 1.167 119.865 118.700 -0.003 0.000 2.402 53 N HA 0.019 4.758 4.740 -0.001 0.000 0.259 53 N C 0.323 175.831 175.510 -0.003 0.000 1.167 53 N CA 0.347 53.395 53.050 -0.004 0.000 0.949 53 N CB 1.289 39.773 38.487 -0.004 0.000 1.212 53 N HN 0.730 nan 8.380 nan 0.000 0.493 54 T N 0.206 114.758 114.554 -0.004 0.000 3.031 54 T HA 0.010 4.359 4.350 -0.001 0.000 0.254 54 T C 0.789 175.488 174.700 -0.002 0.000 1.060 54 T CA -0.028 62.071 62.100 -0.001 0.000 1.135 54 T CB -0.186 68.683 68.868 0.002 0.000 0.896 54 T HN 0.476 nan 8.240 nan 0.000 0.472 55 N N 1.582 120.277 118.700 -0.007 0.000 2.699 55 N HA -0.153 4.586 4.740 -0.001 0.000 0.256 55 N C 0.960 176.466 175.510 -0.007 0.000 0.993 55 N CA 1.310 54.353 53.050 -0.011 0.000 0.759 55 N CB -1.538 36.944 38.487 -0.008 0.000 0.906 55 N HN 1.135 nan 8.380 nan 0.000 0.541 56 G N -2.493 106.303 108.800 -0.007 0.000 2.179 56 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 56 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 56 G C -0.083 174.833 174.900 0.027 0.000 0.977 56 G CA 0.357 45.458 45.100 0.002 0.000 0.641 56 G HN 0.908 nan 8.290 nan 0.000 0.533 57 V N 1.880 121.808 119.914 0.024 0.000 2.588 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.304 57 V C 0.427 176.538 176.094 0.028 0.000 1.042 57 V CA -0.443 61.877 62.300 0.032 0.000 0.877 57 V CB 1.841 33.679 31.823 0.026 0.000 0.996 57 V HN 0.753 nan 8.190 nan 0.000 0.425 58 I N 0.799 121.390 120.570 0.035 0.000 3.108 58 I HA 0.883 5.052 4.170 -0.001 0.000 0.312 58 I C 0.294 176.427 176.117 0.027 0.000 1.095 58 I CA -0.640 60.677 61.300 0.028 0.000 1.000 58 I CB 2.532 40.550 38.000 0.029 0.000 1.229 58 I HN 0.656 nan 8.210 nan 0.000 0.454 59 T N -0.956 113.611 114.554 0.021 0.000 2.847 59 T HA 0.280 4.629 4.350 -0.001 0.000 0.279 59 T C 0.777 175.492 174.700 0.024 0.000 0.984 59 T CA -0.452 61.660 62.100 0.019 0.000 0.988 59 T CB 1.698 70.574 68.868 0.014 0.000 1.040 59 T HN 0.898 nan 8.240 nan 0.000 0.528 60 K N 0.108 120.520 120.400 0.020 0.000 2.057 60 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 60 K C 1.477 178.096 176.600 0.032 0.000 1.049 60 K CA 1.770 58.071 56.287 0.023 0.000 0.931 60 K CB -0.325 32.183 32.500 0.013 0.000 0.714 60 K HN 0.610 nan 8.250 nan 0.000 0.440 61 D N 0.812 121.228 120.400 0.026 0.000 2.104 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 61 D C 1.724 178.046 176.300 0.037 0.000 0.994 61 D CA 1.331 55.347 54.000 0.028 0.000 0.830 61 D CB -0.098 40.712 40.800 0.016 0.000 0.959 61 D HN 0.367 nan 8.370 nan 0.000 0.452 62 E N 0.487 120.705 120.200 0.029 0.000 2.077 62 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 62 E C 2.123 178.748 176.600 0.040 0.000 0.989 62 E CA 1.023 57.439 56.400 0.025 0.000 0.800 62 E CB -0.093 29.615 29.700 0.014 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.538 124.390 122.820 0.053 0.000 1.883 63 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 63 A C 1.952 179.623 177.584 0.145 0.000 1.186 63 A CA 1.771 53.856 52.037 0.081 0.000 0.624 63 A CB -0.513 18.527 19.000 0.067 0.000 0.822 63 A HN 0.187 nan 8.150 nan 0.000 0.444 64 E N -0.657 119.630 120.200 0.144 0.000 2.150 64 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 64 E C 2.082 178.816 176.600 0.224 0.000 0.985 64 E CA 1.235 57.775 56.400 0.233 0.000 0.814 64 E CB -0.108 29.686 29.700 0.157 0.000 0.752 64 E HN 0.680 nan 8.360 nan 0.000 0.466 65 K N 1.138 121.615 120.400 0.128 0.000 2.002 65 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 65 K C 2.133 178.799 176.600 0.110 0.000 1.048 65 K CA 1.064 57.406 56.287 0.092 0.000 0.930 65 K CB -0.091 32.436 32.500 0.044 0.000 0.714 65 K HN 0.073 nan 8.250 nan 0.000 0.438 66 L N 0.331 121.607 121.223 0.088 0.000 2.042 66 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 66 L C 2.526 179.549 176.870 0.255 0.000 1.076 66 L CA 1.089 55.962 54.840 0.056 0.000 0.749 66 L CB -0.582 41.394 42.059 -0.139 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.477 121.529 119.950 0.169 0.000 2.069 67 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 67 F C 2.163 178.148 175.800 0.308 0.000 1.113 67 F CA 1.841 60.008 58.000 0.277 0.000 1.214 67 F CB -0.745 38.402 39.000 0.246 0.000 0.978 67 F HN 0.112 nan 8.300 nan 0.000 0.474 68 N N -0.292 118.525 118.700 0.196 0.000 2.061 68 N HA -0.253 4.486 4.740 -0.001 0.000 0.193 68 N C 1.827 177.402 175.510 0.108 0.000 1.030 68 N CA 1.666 54.814 53.050 0.164 0.000 0.856 68 N CB -0.265 38.299 38.487 0.129 0.000 1.023 68 N HN 0.474 nan 8.380 nan 0.000 0.424 69 Q N 0.299 120.167 119.800 0.112 0.000 2.084 69 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 69 Q C 1.117 177.171 176.000 0.090 0.000 0.978 69 Q CA 1.155 57.010 55.803 0.086 0.000 0.844 69 Q CB 0.036 28.819 28.738 0.076 0.000 0.898 69 Q HN 0.412 nan 8.270 nan 0.000 0.426 70 D N -0.113 120.380 120.400 0.154 0.000 2.117 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 70 D C 1.997 178.385 176.300 0.147 0.000 0.982 70 D CA 0.821 54.911 54.000 0.150 0.000 0.828 70 D CB -0.162 40.788 40.800 0.250 0.000 0.967 70 D HN 0.037 nan 8.370 nan 0.000 0.464 71 V N 1.199 121.172 119.914 0.098 0.000 2.295 71 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 71 V C 1.882 177.938 176.094 -0.063 0.000 1.049 71 V CA 1.822 64.068 62.300 -0.091 0.000 1.024 71 V CB -0.487 30.950 31.823 -0.644 0.000 0.648 71 V HN 0.036 nan 8.190 nan 0.000 0.447 72 D N 0.321 120.707 120.400 -0.024 0.000 2.106 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.191 72 D C 2.196 178.488 176.300 -0.014 0.000 0.997 72 D CA 1.761 55.761 54.000 -0.001 0.000 0.834 72 D CB -0.386 40.431 40.800 0.028 0.000 0.956 72 D HN 0.413 nan 8.370 nan 0.000 0.448 73 A N 0.464 123.282 122.820 -0.004 0.000 1.940 73 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 73 A C 2.236 179.796 177.584 -0.041 0.000 1.176 73 A CA 2.255 54.279 52.037 -0.021 0.000 0.631 73 A CB -0.857 18.133 19.000 -0.017 0.000 0.814 73 A HN 0.260 nan 8.150 nan 0.000 0.446 74 A N -0.623 122.179 122.820 -0.029 0.000 1.873 74 A HA 0.038 4.357 4.320 -0.001 0.000 0.215 74 A C 2.244 179.774 177.584 -0.089 0.000 1.186 74 A CA 1.714 53.730 52.037 -0.036 0.000 0.616 74 A CB -0.946 18.083 19.000 0.048 0.000 0.823 74 A HN 0.374 nan 8.150 nan 0.000 0.442 75 V N 0.633 120.487 119.914 -0.101 0.000 2.237 75 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 75 V C 2.728 178.712 176.094 -0.183 0.000 1.046 75 V CA 2.131 64.323 62.300 -0.180 0.000 1.007 75 V CB -0.851 30.907 31.823 -0.110 0.000 0.638 75 V HN 0.479 nan 8.190 nan 0.000 0.445 76 R N 0.684 121.122 120.500 -0.104 0.000 2.105 76 R HA -0.102 4.237 4.340 -0.001 0.000 0.239 76 R C 2.427 178.674 176.300 -0.088 0.000 1.135 76 R CA 1.482 57.533 56.100 -0.082 0.000 0.967 76 R CB -1.546 28.726 30.300 -0.045 0.000 0.861 76 R HN 0.584 nan 8.270 nan 0.000 0.442 77 G N 1.435 110.183 108.800 -0.088 0.000 2.440 77 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 77 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 77 G C 1.644 176.483 174.900 -0.100 0.000 1.154 77 G CA 0.598 45.650 45.100 -0.081 0.000 0.767 77 G HN 0.240 nan 8.290 nan 0.000 0.552 78 I N 0.460 120.937 120.570 -0.156 0.000 2.179 78 I HA -0.144 4.026 4.170 -0.001 0.000 0.242 78 I C 2.608 178.624 176.117 -0.168 0.000 1.088 78 I CA 0.797 61.980 61.300 -0.194 0.000 1.357 78 I CB -0.177 37.594 38.000 -0.382 0.000 1.051 78 I HN 0.117 nan 8.210 nan 0.000 0.409 79 L N -0.087 121.024 121.223 -0.185 0.000 2.275 79 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 79 L C 2.313 179.150 176.870 -0.054 0.000 1.119 79 L CA 1.058 55.833 54.840 -0.108 0.000 0.790 79 L CB -0.442 41.560 42.059 -0.096 0.000 0.919 79 L HN 0.171 nan 8.230 nan 0.000 0.443 80 R N -0.707 119.760 120.500 -0.055 0.000 2.312 80 R HA 0.070 4.409 4.340 -0.001 0.000 0.205 80 R C 0.612 176.896 176.300 -0.027 0.000 0.904 80 R CA -0.171 55.909 56.100 -0.034 0.000 1.052 80 R CB 0.122 30.402 30.300 -0.033 0.000 1.014 80 R HN 0.163 nan 8.270 nan 0.000 0.503 81 N N 0.573 119.254 118.700 -0.033 0.000 2.419 81 N HA 0.096 4.835 4.740 -0.001 0.000 0.264 81 N C 0.363 175.868 175.510 -0.008 0.000 1.031 81 N CA 0.041 53.078 53.050 -0.021 0.000 0.951 81 N CB 1.723 40.194 38.487 -0.026 0.000 1.101 81 N HN 0.052 nan 8.380 nan 0.000 0.488 82 A N 4.629 127.447 122.820 -0.002 0.000 2.015 82 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 82 A C 1.869 179.459 177.584 0.011 0.000 1.163 82 A CA 1.232 53.272 52.037 0.005 0.000 0.646 82 A CB -0.053 18.949 19.000 0.004 0.000 0.806 82 A HN 0.759 nan 8.150 nan 0.000 0.448 83 K N -0.758 119.648 120.400 0.011 0.000 2.305 83 K HA 0.180 4.500 4.320 -0.001 0.000 0.199 83 K C 1.420 178.036 176.600 0.025 0.000 1.047 83 K CA 0.702 56.999 56.287 0.017 0.000 0.976 83 K CB -0.061 32.449 32.500 0.016 0.000 0.765 83 K HN 0.471 nan 8.250 nan 0.000 0.474 84 L N 0.076 121.312 121.223 0.023 0.000 2.388 84 L HA 0.057 4.397 4.340 -0.001 0.000 0.209 84 L C 2.378 179.291 176.870 0.072 0.000 1.061 84 L CA 0.273 55.135 54.840 0.038 0.000 0.834 84 L CB -0.206 41.857 42.059 0.007 0.000 1.029 84 L HN 0.022 nan 8.230 nan 0.000 0.473 85 K N 1.120 121.549 120.400 0.048 0.000 2.044 85 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 85 K C -0.546 176.128 176.600 0.123 0.000 1.049 85 K CA 1.763 58.096 56.287 0.078 0.000 0.927 85 K CB -0.747 31.776 32.500 0.038 0.000 0.713 85 K HN 0.126 nan 8.250 nan 0.000 0.443 86 P HA -0.145 nan 4.420 nan 0.000 0.215 86 P C 1.446 178.798 177.300 0.086 0.000 1.153 86 P CA 1.113 64.256 63.100 0.072 0.000 0.853 86 P CB 0.028 31.755 31.700 0.043 0.000 0.788 87 V N -1.455 118.515 119.914 0.094 0.000 2.307 87 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 87 V C 2.362 178.540 176.094 0.140 0.000 1.045 87 V CA 1.689 64.046 62.300 0.095 0.000 1.024 87 V CB -1.505 30.364 31.823 0.077 0.000 0.651 87 V HN 0.019 nan 8.190 nan 0.000 0.449 88 Y N 1.588 121.921 120.300 0.055 0.000 2.128 88 Y HA -0.280 4.268 4.550 -0.003 0.000 0.284 88 Y C 2.405 178.340 175.900 0.059 0.000 1.154 88 Y CA 2.175 60.313 58.100 0.064 0.000 1.149 88 Y CB -0.362 38.125 38.460 0.045 0.000 0.976 88 Y HN 0.290 nan 8.280 nan 0.000 0.505 89 D N -0.738 119.764 120.400 0.170 0.000 2.182 89 D HA -0.178 4.461 4.640 -0.001 0.000 0.201 89 D C 2.399 178.705 176.300 0.009 0.000 0.986 89 D CA 1.630 55.677 54.000 0.078 0.000 0.847 89 D CB -0.476 40.388 40.800 0.106 0.000 0.942 89 D HN 0.494 nan 8.370 nan 0.000 0.467 90 S N -0.629 115.088 115.700 0.028 0.000 2.489 90 S HA -0.012 4.457 4.470 -0.001 0.000 0.228 90 S C 1.014 175.639 174.600 0.042 0.000 0.995 90 S CA -0.033 58.187 58.200 0.034 0.000 0.934 90 S CB -0.176 63.050 63.200 0.043 0.000 0.771 90 S HN 0.104 nan 8.310 nan 0.000 0.522 91 L N 3.003 124.224 121.223 -0.003 0.000 2.399 91 L HA 0.359 4.698 4.340 -0.001 0.000 0.266 91 L C 0.536 177.364 176.870 -0.071 0.000 1.114 91 L CA -0.932 53.913 54.840 0.008 0.000 0.804 91 L CB 0.523 42.566 42.059 -0.026 0.000 1.146 91 L HN 0.381 nan 8.230 nan 0.000 0.451 92 D N 1.280 121.648 120.400 -0.053 0.000 2.371 92 D HA 0.046 4.685 4.640 -0.001 0.000 0.242 92 D C 0.779 176.987 176.300 -0.153 0.000 1.218 92 D CA -0.087 53.856 54.000 -0.094 0.000 0.945 92 D CB 1.411 42.150 40.800 -0.100 0.000 1.137 92 D HN 0.585 nan 8.370 nan 0.000 0.464 93 A N 1.137 123.885 122.820 -0.121 0.000 1.940 93 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 93 A C 2.363 179.866 177.584 -0.136 0.000 1.176 93 A CA 1.543 53.521 52.037 -0.099 0.000 0.631 93 A CB -0.840 18.150 19.000 -0.017 0.000 0.814 93 A HN 0.464 nan 8.150 nan 0.000 0.446 94 V N -0.083 119.687 119.914 -0.240 0.000 2.295 94 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 94 V C 2.590 178.356 176.094 -0.546 0.000 1.049 94 V CA 2.227 64.213 62.300 -0.524 0.000 1.024 94 V CB -0.821 30.559 31.823 -0.740 0.000 0.648 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.383 119.867 120.500 -0.417 0.000 2.115 95 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 95 R C 2.529 178.686 176.300 -0.238 0.000 1.111 95 R CA 0.932 56.813 56.100 -0.365 0.000 0.976 95 R CB -0.299 29.894 30.300 -0.178 0.000 0.870 95 R HN 0.477 nan 8.270 nan 0.000 0.445 96 R N 0.469 120.839 120.500 -0.217 0.000 2.091 96 R HA -0.115 4.225 4.340 -0.001 0.000 0.238 96 R C 2.337 178.632 176.300 -0.008 0.000 1.136 96 R CA 1.489 57.470 56.100 -0.197 0.000 0.959 96 R CB -0.370 29.679 30.300 -0.419 0.000 0.856 96 R HN 0.196 nan 8.270 nan 0.000 0.437 97 A N 1.228 123.998 122.820 -0.083 0.000 1.883 97 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 97 A C 2.388 179.898 177.584 -0.123 0.000 1.186 97 A CA 1.799 53.818 52.037 -0.030 0.000 0.624 97 A CB -0.745 18.320 19.000 0.109 0.000 0.822 97 A HN 0.418 nan 8.150 nan 0.000 0.444 98 A N -0.139 122.467 122.820 -0.356 0.000 1.908 98 A HA 0.086 4.405 4.320 -0.001 0.000 0.218 98 A C 2.523 179.942 177.584 -0.276 0.000 1.181 98 A CA 2.365 54.059 52.037 -0.572 0.000 0.627 98 A CB -1.091 17.010 19.000 -1.499 0.000 0.818 98 A HN 1.133 nan 8.150 nan 0.000 0.445 99 A N -0.014 122.794 122.820 -0.019 0.000 1.883 99 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 99 A C 2.128 179.794 177.584 0.136 0.000 1.186 99 A CA 1.650 53.851 52.037 0.273 0.000 0.624 99 A CB -0.668 18.578 19.000 0.410 0.000 0.822 99 A HN 0.517 nan 8.150 nan 0.000 0.444 100 I N -0.054 120.586 120.570 0.118 0.000 2.226 100 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 100 I C 2.516 178.671 176.117 0.064 0.000 1.100 100 I CA 1.359 62.698 61.300 0.066 0.000 1.374 100 I CB -0.499 37.523 38.000 0.036 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.403 120.121 118.700 0.029 0.000 2.036 101 N HA -0.213 4.526 4.740 -0.001 0.000 0.195 101 N C 1.966 177.539 175.510 0.105 0.000 1.037 101 N CA 1.882 54.964 53.050 0.054 0.000 0.855 101 N CB -0.131 38.383 38.487 0.046 0.000 1.033 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N 0.010 119.618 119.600 0.013 0.000 2.080 102 M HA -0.153 4.327 4.480 -0.001 0.000 0.260 102 M C 2.266 178.497 176.300 -0.115 0.000 1.068 102 M CA 1.236 56.432 55.300 -0.173 0.000 1.109 102 M CB -0.299 32.071 32.600 -0.384 0.000 1.342 102 M HN -0.040 nan 8.290 nan 0.000 0.405 103 V N -0.122 119.768 119.914 -0.041 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 103 V C 2.123 178.240 176.094 0.038 0.000 1.051 103 V CA 1.846 64.131 62.300 -0.025 0.000 1.036 103 V CB -0.812 30.996 31.823 -0.025 0.000 0.654 103 V HN 0.343 nan 8.190 nan 0.000 0.451 104 F N 0.672 120.600 119.950 -0.036 0.000 2.091 104 F HA -0.298 4.228 4.527 -0.002 0.000 0.299 104 F C 2.640 178.455 175.800 0.025 0.000 1.103 104 F CA 2.543 60.546 58.000 0.005 0.000 1.228 104 F CB -0.222 38.800 39.000 0.037 0.000 0.984 104 F HN 0.131 nan 8.300 nan 0.000 0.477 105 Q N -0.620 119.353 119.800 0.289 0.000 2.083 105 Q HA -0.143 4.196 4.340 -0.001 0.000 0.198 105 Q C 1.828 177.882 176.000 0.091 0.000 0.969 105 Q CA 1.677 57.615 55.803 0.224 0.000 0.838 105 Q CB 0.022 28.918 28.738 0.263 0.000 0.900 105 Q HN 0.497 nan 8.270 nan 0.000 0.436 106 M N -1.050 118.558 119.600 0.014 0.000 2.304 106 M HA 0.252 4.731 4.480 -0.001 0.000 0.281 106 M C 0.507 176.794 176.300 -0.022 0.000 1.014 106 M CA 0.412 55.711 55.300 -0.001 0.000 1.054 106 M CB 1.723 34.290 32.600 -0.055 0.000 1.551 106 M HN 0.284 nan 8.290 nan 0.000 0.548 107 G N 1.399 110.169 108.800 -0.049 0.000 2.860 107 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.553 107 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.553 107 G C -0.030 174.843 174.900 -0.045 0.000 1.439 107 G CA -0.136 44.930 45.100 -0.057 0.000 0.879 107 G HN 0.490 nan 8.290 nan 0.000 0.545 108 E N -0.403 119.772 120.200 -0.042 0.000 2.150 108 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 108 E C 2.777 179.375 176.600 -0.004 0.000 0.985 108 E CA 1.866 58.249 56.400 -0.027 0.000 0.814 108 E CB -0.166 29.516 29.700 -0.030 0.000 0.752 108 E HN 0.741 nan 8.360 nan 0.000 0.466 109 T N -1.431 113.120 114.554 -0.005 0.000 2.857 109 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 109 T C 2.066 176.787 174.700 0.034 0.000 1.048 109 T CA 0.911 63.017 62.100 0.010 0.000 1.139 109 T CB -0.539 68.329 68.868 -0.001 0.000 0.874 109 T HN 0.218 nan 8.240 nan 0.000 0.455 110 G N 0.158 108.979 108.800 0.035 0.000 2.559 110 G HA2 0.050 4.010 3.960 -0.001 0.000 0.216 110 G HA3 0.050 4.010 3.960 -0.001 0.000 0.216 110 G C 1.339 176.317 174.900 0.130 0.000 1.126 110 G CA 0.418 45.562 45.100 0.073 0.000 0.778 110 G HN 0.475 nan 8.290 nan 0.000 0.543 111 V N -0.031 119.943 119.914 0.100 0.000 3.528 111 V HA 0.409 4.528 4.120 -0.001 0.000 0.294 111 V C 2.580 178.809 176.094 0.225 0.000 1.404 111 V CA 0.923 63.328 62.300 0.174 0.000 1.065 111 V CB 0.313 32.110 31.823 -0.044 0.000 0.904 111 V HN 0.349 nan 8.190 nan 0.000 0.435 112 A N 0.377 123.272 122.820 0.124 0.000 2.032 112 A HA -0.115 4.204 4.320 -0.001 0.000 0.221 112 A C 2.117 179.744 177.584 0.073 0.000 1.165 112 A CA 1.933 54.017 52.037 0.080 0.000 0.645 112 A CB -0.777 18.248 19.000 0.042 0.000 0.807 112 A HN 0.654 nan 8.150 nan 0.000 0.453 113 G N -2.493 106.345 108.800 0.062 0.000 2.744 113 G HA2 0.123 4.082 3.960 -0.001 0.000 0.211 113 G HA3 0.123 4.082 3.960 -0.001 0.000 0.211 113 G C 0.698 175.503 174.900 -0.159 0.000 1.143 113 G CA 0.134 45.191 45.100 -0.073 0.000 0.788 113 G HN 0.435 nan 8.290 nan 0.000 0.534 114 F N 1.497 121.437 119.950 -0.017 0.000 2.676 114 F HA 0.154 4.680 4.527 -0.003 0.000 0.300 114 F C 2.321 178.101 175.800 -0.033 0.000 1.160 114 F CA 0.096 58.080 58.000 -0.026 0.000 1.401 114 F CB -0.118 38.849 39.000 -0.056 0.000 1.037 114 F HN -0.026 nan 8.300 nan 0.000 0.522 115 T N -0.304 114.295 114.554 0.074 0.000 2.653 115 T HA -0.261 4.088 4.350 -0.001 0.000 0.268 115 T C 1.941 176.655 174.700 0.023 0.000 1.035 115 T CA 1.860 63.983 62.100 0.038 0.000 1.154 115 T CB -0.169 68.705 68.868 0.010 0.000 0.862 115 T HN 0.305 nan 8.240 nan 0.000 0.441 116 N N 0.780 119.484 118.700 0.006 0.000 2.216 116 N HA 0.011 4.751 4.740 -0.001 0.000 0.183 116 N C 2.229 177.743 175.510 0.007 0.000 1.017 116 N CA 0.840 53.887 53.050 -0.004 0.000 0.861 116 N CB -0.483 37.991 38.487 -0.020 0.000 0.986 116 N HN 0.269 nan 8.380 nan 0.000 0.428 117 S N 1.468 117.197 115.700 0.047 0.000 2.370 117 S HA 0.004 4.473 4.470 -0.001 0.000 0.226 117 S C 2.161 176.757 174.600 -0.008 0.000 1.033 117 S CA 0.674 58.908 58.200 0.056 0.000 1.011 117 S CB -0.264 63.055 63.200 0.198 0.000 0.852 117 S HN 0.226 nan 8.310 nan 0.000 0.457 118 L N 0.884 122.115 121.223 0.014 0.000 2.012 118 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 118 L C 2.730 179.585 176.870 -0.026 0.000 1.073 118 L CA 1.454 56.285 54.840 -0.014 0.000 0.748 118 L CB -0.432 41.638 42.059 0.019 0.000 0.891 118 L HN 0.252 nan 8.230 nan 0.000 0.431 119 R N 0.102 120.589 120.500 -0.021 0.000 2.073 119 R HA -0.184 4.156 4.340 -0.001 0.000 0.234 119 R C 2.370 178.629 176.300 -0.068 0.000 1.134 119 R CA 1.665 57.743 56.100 -0.037 0.000 0.952 119 R CB -0.172 30.110 30.300 -0.030 0.000 0.850 119 R HN 0.265 nan 8.270 nan 0.000 0.433 120 M N 0.346 119.904 119.600 -0.069 0.000 2.159 120 M HA -0.187 4.292 4.480 -0.001 0.000 0.263 120 M C 2.211 178.411 176.300 -0.166 0.000 1.063 120 M CA 1.548 56.785 55.300 -0.105 0.000 1.110 120 M CB -0.198 32.360 32.600 -0.070 0.000 1.374 120 M HN 0.206 nan 8.290 nan 0.000 0.411 121 L N -0.394 120.760 121.223 -0.115 0.000 2.056 121 L HA -0.228 4.111 4.340 -0.001 0.000 0.207 121 L C 2.635 179.429 176.870 -0.126 0.000 1.078 121 L CA 1.402 56.194 54.840 -0.080 0.000 0.749 121 L CB -0.639 41.400 42.059 -0.033 0.000 0.901 121 L HN 0.375 nan 8.230 nan 0.000 0.433 122 Q N -0.038 119.711 119.800 -0.085 0.000 2.170 122 Q HA -0.237 4.102 4.340 -0.001 0.000 0.203 122 Q C 2.083 177.999 176.000 -0.141 0.000 0.976 122 Q CA 1.390 57.152 55.803 -0.069 0.000 0.858 122 Q CB 0.085 28.802 28.738 -0.034 0.000 0.907 122 Q HN 0.517 nan 8.270 nan 0.000 0.433 123 Q N -0.012 119.673 119.800 -0.193 0.000 2.472 123 Q HA -0.022 4.318 4.340 -0.001 0.000 0.208 123 Q C -0.336 175.428 176.000 -0.393 0.000 0.958 123 Q CA 0.453 56.121 55.803 -0.226 0.000 0.932 123 Q CB 0.335 28.963 28.738 -0.182 0.000 1.007 123 Q HN 0.222 nan 8.270 nan 0.000 0.508 124 K N 0.404 120.401 120.400 -0.672 0.000 3.117 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.269 124 K C -0.783 175.037 176.600 -1.301 0.000 1.098 124 K CA 0.484 55.901 56.287 -1.451 0.000 0.785 124 K CB -1.284 30.676 32.500 -0.900 0.000 1.242 124 K HN 0.267 nan 8.250 nan 0.000 0.491 125 R N 0.254 120.298 120.500 -0.761 0.000 3.171 125 R HA 0.088 4.427 4.340 -0.001 0.000 0.241 125 R C 0.653 176.816 176.300 -0.227 0.000 1.421 125 R CA -0.282 55.572 56.100 -0.409 0.000 1.444 125 R CB -0.147 30.020 30.300 -0.221 0.000 1.247 125 R HN 0.301 nan 8.270 nan 0.000 0.636 126 W N 0.679 121.984 121.300 0.008 0.000 2.355 126 W HA -0.149 4.511 4.660 0.000 0.000 0.309 126 W C 1.274 177.809 176.519 0.026 0.000 1.206 126 W CA 0.361 57.720 57.345 0.024 0.000 1.284 126 W CB 0.054 29.534 29.460 0.035 0.000 1.145 126 W HN 0.381 nan 8.180 nan 0.000 0.502 127 D N 0.302 120.838 120.400 0.227 0.000 2.097 127 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 127 D C 1.783 178.134 176.300 0.085 0.000 0.989 127 D CA 1.516 55.598 54.000 0.136 0.000 0.827 127 D CB -0.530 40.327 40.800 0.095 0.000 0.966 127 D HN 0.240 nan 8.370 nan 0.000 0.456 128 E N 0.451 120.679 120.200 0.047 0.000 2.051 128 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 128 E C 2.102 178.720 176.600 0.029 0.000 0.991 128 E CA 1.090 57.500 56.400 0.017 0.000 0.799 128 E CB -0.105 29.584 29.700 -0.017 0.000 0.748 128 E HN 0.215 nan 8.360 nan 0.000 0.449 129 A N 1.464 124.311 122.820 0.045 0.000 1.908 129 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 129 A C 2.400 180.039 177.584 0.092 0.000 1.181 129 A CA 1.887 53.957 52.037 0.054 0.000 0.627 129 A CB -0.781 18.263 19.000 0.073 0.000 0.818 129 A HN 0.311 nan 8.150 nan 0.000 0.445 130 A N -0.676 122.224 122.820 0.133 0.000 1.902 130 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 130 A C 2.252 179.879 177.584 0.072 0.000 1.181 130 A CA 1.818 53.939 52.037 0.141 0.000 0.623 130 A CB -0.992 18.099 19.000 0.151 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 V N 1.152 121.089 119.914 0.038 0.000 2.287 131 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 131 V C 2.531 178.615 176.094 -0.017 0.000 1.053 131 V CA 2.221 64.513 62.300 -0.012 0.000 1.027 131 V CB -0.926 30.892 31.823 -0.008 0.000 0.646 131 V HN 0.744 nan 8.190 nan 0.000 0.447 132 N N 0.100 118.811 118.700 0.020 0.000 2.120 132 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 132 N C 1.896 177.462 175.510 0.093 0.000 1.024 132 N CA 1.442 54.510 53.050 0.030 0.000 0.852 132 N CB -0.090 38.415 38.487 0.029 0.000 1.003 132 N HN 0.429 nan 8.380 nan 0.000 0.424 133 L N 0.793 122.122 121.223 0.176 0.000 2.127 133 L HA -0.128 4.211 4.340 -0.001 0.000 0.211 133 L C 2.451 179.540 176.870 0.364 0.000 1.089 133 L CA 1.238 56.318 54.840 0.400 0.000 0.757 133 L CB -0.344 41.976 42.059 0.435 0.000 0.899 133 L HN 0.176 nan 8.230 nan 0.000 0.434 134 A N -0.618 122.213 122.820 0.017 0.000 2.119 134 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 134 A C 1.346 178.762 177.584 -0.280 0.000 1.152 134 A CA 0.600 52.376 52.037 -0.436 0.000 0.708 134 A CB -0.239 18.188 19.000 -0.955 0.000 0.805 134 A HN 0.247 nan 8.150 nan 0.000 0.460 135 K N 1.851 122.205 120.400 -0.077 0.000 2.480 135 K HA 0.210 4.529 4.320 -0.001 0.000 0.241 135 K C -0.558 176.056 176.600 0.024 0.000 1.261 135 K CA 0.235 56.502 56.287 -0.033 0.000 1.193 135 K CB -0.217 32.257 32.500 -0.043 0.000 1.598 135 K HN 0.511 nan 8.250 nan 0.000 0.278 136 S N -1.370 114.403 115.700 0.123 0.000 2.550 136 S HA 0.282 4.751 4.470 -0.001 0.000 0.270 136 S C 0.539 175.286 174.600 0.244 0.000 1.145 136 S CA -1.178 57.130 58.200 0.180 0.000 0.852 136 S CB 1.989 65.441 63.200 0.420 0.000 1.119 136 S HN 0.447 nan 8.310 nan 0.000 0.465 137 R N -0.030 120.595 120.500 0.208 0.000 2.103 137 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 137 R C 1.862 178.346 176.300 0.306 0.000 1.142 137 R CA 2.266 58.492 56.100 0.210 0.000 0.960 137 R CB -0.497 29.904 30.300 0.169 0.000 0.858 137 R HN 0.803 nan 8.270 nan 0.000 0.439 138 W N 0.659 122.097 121.300 0.230 0.000 2.301 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.325 138 W C 1.934 178.589 176.519 0.227 0.000 1.250 138 W CA 2.049 59.545 57.345 0.251 0.000 1.261 138 W CB -1.160 28.524 29.460 0.373 0.000 1.157 138 W HN 0.218 nan 8.180 nan 0.000 0.473 139 Y N 1.575 121.833 120.300 -0.070 0.000 2.145 139 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 139 Y C 2.264 178.070 175.900 -0.157 0.000 1.145 139 Y CA 2.813 60.721 58.100 -0.320 0.000 1.148 139 Y CB -1.019 37.347 38.460 -0.157 0.000 0.981 139 Y HN 0.041 nan 8.280 nan 0.000 0.507 140 N N -0.544 118.213 118.700 0.095 0.000 2.166 140 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 140 N C 1.662 177.133 175.510 -0.064 0.000 1.019 140 N CA 1.533 54.593 53.050 0.017 0.000 0.856 140 N CB -0.094 38.452 38.487 0.098 0.000 0.993 140 N HN 0.388 nan 8.380 nan 0.000 0.426 141 Q N -0.612 119.174 119.800 -0.023 0.000 2.163 141 Q HA 0.058 4.397 4.340 -0.001 0.000 0.198 141 Q C 0.466 176.425 176.000 -0.068 0.000 0.954 141 Q CA 1.041 56.833 55.803 -0.018 0.000 0.851 141 Q CB -0.002 28.766 28.738 0.050 0.000 0.928 141 Q HN 0.439 nan 8.270 nan 0.000 0.459 142 T N -1.598 112.877 114.554 -0.133 0.000 3.401 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.341 142 T C -2.277 172.202 174.700 -0.368 0.000 1.674 142 T CA -1.604 60.392 62.100 -0.174 0.000 1.600 142 T CB 1.357 70.194 68.868 -0.052 0.000 0.974 142 T HN -0.101 nan 8.240 nan 0.000 0.672 143 P HA -0.066 nan 4.420 nan 0.000 0.216 143 P C 1.178 178.194 177.300 -0.473 0.000 1.153 143 P CA 1.049 63.728 63.100 -0.701 0.000 0.848 143 P CB 0.223 31.535 31.700 -0.647 0.000 0.787 144 N N -0.219 118.311 118.700 -0.284 0.000 2.120 144 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 144 N C 2.005 177.418 175.510 -0.162 0.000 1.024 144 N CA 0.914 53.849 53.050 -0.190 0.000 0.852 144 N CB -0.830 37.577 38.487 -0.133 0.000 1.003 144 N HN 0.131 nan 8.380 nan 0.000 0.424 145 R N 0.761 121.179 120.500 -0.137 0.000 2.066 145 R HA 0.026 4.365 4.340 -0.001 0.000 0.232 145 R C 1.890 178.153 176.300 -0.061 0.000 1.131 145 R CA 1.276 57.349 56.100 -0.045 0.000 0.955 145 R CB -0.277 30.052 30.300 0.048 0.000 0.851 145 R HN 0.191 nan 8.270 nan 0.000 0.432 146 A N 1.408 124.039 122.820 -0.315 0.000 1.908 146 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 146 A C 2.071 179.541 177.584 -0.190 0.000 1.181 146 A CA 1.601 53.264 52.037 -0.623 0.000 0.627 146 A CB -0.352 17.907 19.000 -1.235 0.000 0.818 146 A HN 0.326 nan 8.150 nan 0.000 0.445 147 K N -0.719 119.603 120.400 -0.130 0.000 2.057 147 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 147 K C 2.364 178.970 176.600 0.010 0.000 1.049 147 K CA 1.495 57.786 56.287 0.007 0.000 0.931 147 K CB -0.189 32.293 32.500 -0.031 0.000 0.714 147 K HN 0.415 nan 8.250 nan 0.000 0.440 148 R N 0.318 120.788 120.500 -0.049 0.000 2.073 148 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 148 R C 2.326 178.694 176.300 0.114 0.000 1.134 148 R CA 1.347 57.389 56.100 -0.096 0.000 0.952 148 R CB -0.476 29.604 30.300 -0.367 0.000 0.850 148 R HN 0.021 nan 8.270 nan 0.000 0.433 149 V N 1.457 121.507 119.914 0.227 0.000 2.343 149 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 149 V C 2.286 178.547 176.094 0.278 0.000 1.051 149 V CA 1.694 64.170 62.300 0.294 0.000 1.036 149 V CB -0.386 31.743 31.823 0.510 0.000 0.654 149 V HN 0.271 nan 8.190 nan 0.000 0.451 150 I N -0.101 120.687 120.570 0.363 0.000 2.226 150 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 150 I C 2.554 178.816 176.117 0.241 0.000 1.100 150 I CA 1.809 63.346 61.300 0.394 0.000 1.374 150 I CB -0.644 37.538 38.000 0.304 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N 0.155 114.791 114.554 0.135 0.000 2.759 151 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 151 T C 1.878 176.581 174.700 0.006 0.000 1.042 151 T CA 2.052 64.191 62.100 0.064 0.000 1.140 151 T CB -0.332 68.554 68.868 0.031 0.000 0.864 151 T HN 0.409 nan 8.240 nan 0.000 0.455 152 T N 1.560 116.102 114.554 -0.020 0.000 2.746 152 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 152 T C 1.562 176.094 174.700 -0.281 0.000 1.039 152 T CA 0.994 62.972 62.100 -0.203 0.000 1.142 152 T CB -0.473 68.241 68.868 -0.256 0.000 0.866 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.271 121.161 119.950 -0.099 0.000 2.186 153 F HA 0.101 4.628 4.527 -0.001 0.000 0.299 153 F C 2.580 178.249 175.800 -0.218 0.000 1.090 153 F CA 0.578 58.498 58.000 -0.133 0.000 1.307 153 F CB -0.408 38.628 39.000 0.060 0.000 1.019 153 F HN -0.018 nan 8.300 nan 0.000 0.489 154 R N -0.051 120.513 120.500 0.106 0.000 2.075 154 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 154 R C 2.072 178.279 176.300 -0.155 0.000 1.126 154 R CA 2.066 58.207 56.100 0.069 0.000 0.963 154 R CB -0.353 30.014 30.300 0.111 0.000 0.858 154 R HN 0.410 nan 8.270 nan 0.000 0.435 155 T N -4.589 109.841 114.554 -0.207 0.000 3.023 155 T HA 0.198 4.548 4.350 -0.001 0.000 0.249 155 T C 1.281 175.771 174.700 -0.350 0.000 1.050 155 T CA 0.507 62.471 62.100 -0.227 0.000 1.088 155 T CB 0.620 69.411 68.868 -0.127 0.000 0.946 155 T HN 0.375 nan 8.240 nan 0.000 0.480 156 G N 1.983 110.511 108.800 -0.452 0.000 2.179 156 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 156 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 156 G C 0.226 174.875 174.900 -0.419 0.000 1.010 156 G CA 0.831 45.641 45.100 -0.484 0.000 0.736 156 G HN 1.257 nan 8.290 nan 0.000 0.513 157 T N -4.528 109.804 114.554 -0.369 0.000 2.926 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.289 157 T C 0.443 174.946 174.700 -0.329 0.000 1.054 157 T CA -0.580 61.342 62.100 -0.296 0.000 1.015 157 T CB 1.410 70.214 68.868 -0.106 0.000 1.167 157 T HN 0.292 nan 8.240 nan 0.000 0.526 158 W N 0.300 121.598 121.300 -0.003 0.000 3.400 158 W HA 0.244 4.904 4.660 -0.001 0.000 0.347 158 W C 0.826 177.403 176.519 0.096 0.000 1.218 158 W CA -0.603 56.775 57.345 0.056 0.000 1.837 158 W CB 0.073 29.549 29.460 0.025 0.000 1.067 158 W HN 0.743 nan 8.180 nan 0.000 0.701 159 D N 0.796 121.317 120.400 0.203 0.000 2.158 159 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 159 D C 2.220 178.584 176.300 0.106 0.000 0.995 159 D CA 1.619 55.697 54.000 0.129 0.000 0.846 159 D CB -0.450 40.383 40.800 0.056 0.000 0.941 159 D HN 0.181 nan 8.370 nan 0.000 0.456 160 A N -0.893 121.988 122.820 0.102 0.000 2.168 160 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 160 A C 1.146 178.597 177.584 -0.222 0.000 1.152 160 A CA 0.747 52.742 52.037 -0.070 0.000 0.716 160 A CB -0.403 18.513 19.000 -0.140 0.000 0.794 160 A HN 0.289 nan 8.150 nan 0.000 0.465 161 Y N -0.699 119.673 120.300 0.120 0.000 2.453 161 Y HA 0.251 4.800 4.550 -0.001 0.000 0.247 161 Y C 0.504 176.431 175.900 0.046 0.000 1.124 161 Y CA -0.348 57.807 58.100 0.091 0.000 1.243 161 Y CB 0.426 38.966 38.460 0.133 0.000 1.213 161 Y HN 0.030 nan 8.280 nan 0.000 0.523 162 K N 1.742 122.249 120.400 0.178 0.000 2.298 162 K HA 0.069 4.388 4.320 -0.001 0.000 0.280 162 K C 0.761 177.391 176.600 0.050 0.000 1.032 162 K CA 0.453 56.798 56.287 0.096 0.000 0.958 162 K CB 0.369 32.927 32.500 0.096 0.000 0.978 162 K HN 0.266 nan 8.250 nan 0.000 0.472 163 N N 0.628 119.346 118.700 0.030 0.000 2.955 163 N HA -0.192 4.547 4.740 -0.001 0.000 0.199 163 N C -0.868 174.646 175.510 0.007 0.000 0.939 163 N CA 0.382 53.439 53.050 0.012 0.000 1.028 163 N CB -0.404 38.085 38.487 0.004 0.000 1.000 163 N HN 0.252 nan 8.380 nan 0.000 0.577 164 L N 0.000 121.236 121.223 0.021 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.022 0.000 0.813 164 L CB 0.000 42.078 42.059 0.032 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502