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 109l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKKELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.739 176.300 -0.935 0.000 1.140 1 M CA 0.000 54.758 55.300 -0.902 0.000 0.988 1 M CB 0.000 31.740 32.600 -1.433 0.000 1.302 2 N N 1.689 119.936 118.700 -0.754 0.000 2.732 2 N HA 0.491 5.230 4.740 -0.001 0.000 0.259 2 N C 0.003 175.329 175.510 -0.306 0.000 1.402 2 N CA -0.627 52.187 53.050 -0.394 0.000 0.829 2 N CB 0.474 38.907 38.487 -0.090 0.000 1.495 2 N HN 0.690 nan 8.380 nan 0.000 0.511 3 I N -0.177 120.339 120.570 -0.091 0.000 2.145 3 I HA -0.182 3.987 4.170 -0.001 0.000 0.244 3 I C 1.206 177.182 176.117 -0.233 0.000 1.075 3 I CA 1.695 62.902 61.300 -0.154 0.000 1.332 3 I CB -0.376 37.511 38.000 -0.188 0.000 1.033 3 I HN 0.615 nan 8.210 nan 0.000 0.410 4 F N 0.885 120.755 119.950 -0.134 0.000 2.102 4 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 4 F C 2.514 178.352 175.800 0.063 0.000 1.105 4 F CA 1.981 59.953 58.000 -0.047 0.000 1.239 4 F CB -0.718 38.224 39.000 -0.097 0.000 0.991 4 F HN 0.134 nan 8.300 nan 0.000 0.474 5 E N -0.257 120.000 120.200 0.094 0.000 2.152 5 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 5 E C 2.162 178.701 176.600 -0.102 0.000 0.983 5 E CA 1.069 57.460 56.400 -0.016 0.000 0.818 5 E CB -0.261 29.360 29.700 -0.131 0.000 0.758 5 E HN 0.453 nan 8.360 nan 0.000 0.467 6 M N 0.761 120.220 119.600 -0.236 0.000 2.077 6 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 6 M C 2.061 178.269 176.300 -0.154 0.000 1.070 6 M CA 1.504 56.579 55.300 -0.374 0.000 1.125 6 M CB 0.040 32.352 32.600 -0.480 0.000 1.339 6 M HN 0.119 nan 8.290 nan 0.000 0.409 7 L N -0.108 121.046 121.223 -0.114 0.000 2.141 7 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 7 L C 2.632 179.443 176.870 -0.098 0.000 1.094 7 L CA 1.061 55.828 54.840 -0.121 0.000 0.763 7 L CB -0.572 41.326 42.059 -0.269 0.000 0.908 7 L HN 0.358 nan 8.230 nan 0.000 0.437 8 R N 0.682 121.160 120.500 -0.037 0.000 2.115 8 R HA -0.119 4.221 4.340 -0.001 0.000 0.230 8 R C 1.999 178.272 176.300 -0.045 0.000 1.111 8 R CA 1.429 57.462 56.100 -0.112 0.000 0.976 8 R CB -0.343 29.939 30.300 -0.030 0.000 0.870 8 R HN 0.255 nan 8.270 nan 0.000 0.445 9 I N 0.409 120.991 120.570 0.020 0.000 2.286 9 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 9 I C 1.392 177.561 176.117 0.086 0.000 1.104 9 I CA 1.380 62.726 61.300 0.075 0.000 1.397 9 I CB -0.188 37.922 38.000 0.184 0.000 1.072 9 I HN 0.163 nan 8.210 nan 0.000 0.417 10 D N 0.390 120.859 120.400 0.116 0.000 2.178 10 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 10 D C 1.991 178.339 176.300 0.079 0.000 0.974 10 D CA 1.086 55.159 54.000 0.122 0.000 0.841 10 D CB 0.001 40.904 40.800 0.171 0.000 0.953 10 D HN 0.377 nan 8.370 nan 0.000 0.478 11 E N -0.229 119.993 120.200 0.036 0.000 2.413 11 E HA 0.255 4.605 4.350 -0.001 0.000 0.203 11 E C 1.347 177.950 176.600 0.004 0.000 0.957 11 E CA 0.452 56.886 56.400 0.057 0.000 0.950 11 E CB 1.019 30.767 29.700 0.080 0.000 0.957 11 E HN 0.161 nan 8.360 nan 0.000 0.497 12 G N 1.834 110.607 108.800 -0.046 0.000 2.782 12 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G C -0.931 173.911 174.900 -0.096 0.000 1.372 12 G CA -0.125 44.931 45.100 -0.074 0.000 0.862 12 G HN 0.180 nan 8.290 nan 0.000 0.547 13 L N -0.250 120.914 121.223 -0.098 0.000 2.439 13 L HA 0.883 5.222 4.340 -0.001 0.000 0.270 13 L C -0.107 176.715 176.870 -0.080 0.000 0.972 13 L CA -0.638 54.156 54.840 -0.078 0.000 0.836 13 L CB 1.755 43.773 42.059 -0.068 0.000 1.255 13 L HN 0.817 nan 8.230 nan 0.000 0.404 14 R N 5.201 125.676 120.500 -0.042 0.000 2.628 14 R HA 0.511 4.850 4.340 -0.001 0.000 0.288 14 R C -0.172 176.173 176.300 0.075 0.000 0.980 14 R CA -0.710 55.365 56.100 -0.041 0.000 0.891 14 R CB 1.943 32.101 30.300 -0.237 0.000 1.188 14 R HN 0.721 nan 8.270 nan 0.000 0.450 15 L N 1.714 122.970 121.223 0.056 0.000 2.607 15 L HA 0.251 4.590 4.340 -0.001 0.000 0.228 15 L C -0.038 176.884 176.870 0.086 0.000 1.123 15 L CA 0.561 55.442 54.840 0.067 0.000 0.890 15 L CB -0.034 42.048 42.059 0.038 0.000 1.103 15 L HN 0.342 nan 8.230 nan 0.000 0.468 16 K N 0.397 120.869 120.400 0.121 0.000 2.375 16 K HA 0.492 4.812 4.320 -0.001 0.000 0.249 16 K C -0.491 176.239 176.600 0.216 0.000 0.942 16 K CA -0.946 55.418 56.287 0.128 0.000 0.806 16 K CB 2.851 35.407 32.500 0.094 0.000 1.227 16 K HN -0.128 nan 8.250 nan 0.000 0.430 17 I N 3.125 123.793 120.570 0.163 0.000 2.919 17 I HA -0.161 4.008 4.170 -0.001 0.000 0.303 17 I C -0.240 176.048 176.117 0.286 0.000 1.221 17 I CA 0.666 62.069 61.300 0.171 0.000 1.444 17 I CB -0.259 37.782 38.000 0.068 0.000 1.331 17 I HN 0.557 nan 8.210 nan 0.000 0.572 18 Y N 4.174 124.584 120.300 0.184 0.000 2.677 18 Y HA 0.640 5.189 4.550 -0.001 0.000 0.334 18 Y C -1.190 174.799 175.900 0.149 0.000 1.154 18 Y CA -1.675 56.517 58.100 0.154 0.000 1.070 18 Y CB 0.840 39.352 38.460 0.087 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 2.082 122.541 120.400 0.099 0.000 2.156 19 K HA 0.225 4.544 4.320 -0.001 0.000 0.271 19 K C -0.785 175.836 176.600 0.035 0.000 0.995 19 K CA -0.810 55.410 56.287 -0.111 0.000 0.890 19 K CB 1.085 33.473 32.500 -0.187 0.000 1.073 19 K HN 0.849 nan 8.250 nan 0.000 0.454 20 D N 0.468 120.816 120.400 -0.088 0.000 2.398 20 D HA -0.087 4.552 4.640 -0.001 0.000 0.264 20 D C 1.143 177.453 176.300 0.017 0.000 1.263 20 D CA -0.137 53.897 54.000 0.056 0.000 1.037 20 D CB 0.057 40.886 40.800 0.049 0.000 1.101 20 D HN 0.574 nan 8.370 nan 0.000 0.551 21 T N -3.160 111.420 114.554 0.042 0.000 3.007 21 T HA -0.113 4.236 4.350 -0.001 0.000 0.270 21 T C 1.052 175.703 174.700 -0.082 0.000 1.107 21 T CA 0.878 62.978 62.100 0.001 0.000 1.118 21 T CB -0.205 68.684 68.868 0.035 0.000 0.889 21 T HN 0.396 nan 8.240 nan 0.000 0.506 22 E N 0.687 120.779 120.200 -0.180 0.000 2.472 22 E HA 0.250 4.600 4.350 -0.001 0.000 0.196 22 E C 1.579 177.799 176.600 -0.633 0.000 1.033 22 E CA 0.592 56.761 56.400 -0.386 0.000 0.886 22 E CB 0.378 29.809 29.700 -0.448 0.000 0.944 22 E HN 0.725 nan 8.360 nan 0.000 0.492 23 G N 1.155 109.661 108.800 -0.490 0.000 2.144 23 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 23 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 23 G C -0.354 174.259 174.900 -0.479 0.000 0.988 23 G CA -0.232 44.610 45.100 -0.430 0.000 0.659 23 G HN 0.094 nan 8.290 nan 0.000 0.522 24 Y N -0.214 119.960 120.300 -0.209 0.000 2.352 24 Y HA 0.647 5.197 4.550 -0.001 0.000 0.326 24 Y C 0.712 176.433 175.900 -0.299 0.000 1.166 24 Y CA -2.049 55.902 58.100 -0.249 0.000 1.182 24 Y CB 0.473 38.857 38.460 -0.126 0.000 1.216 24 Y HN 0.153 nan 8.280 nan 0.000 0.474 25 Y N 1.410 121.751 120.300 0.069 0.000 2.632 25 Y HA 0.268 4.817 4.550 -0.001 0.000 0.329 25 Y C 0.635 176.451 175.900 -0.140 0.000 1.174 25 Y CA 0.186 58.248 58.100 -0.063 0.000 1.469 25 Y CB 0.154 38.602 38.460 -0.020 0.000 1.242 25 Y HN 0.514 nan 8.280 nan 0.000 0.540 26 T N 4.406 118.865 114.554 -0.160 0.000 2.864 26 T HA 0.712 5.061 4.350 -0.001 0.000 0.299 26 T C -1.351 173.176 174.700 -0.290 0.000 1.166 26 T CA -0.690 61.224 62.100 -0.309 0.000 1.007 26 T CB 2.119 70.634 68.868 -0.588 0.000 1.219 26 T HN 0.480 nan 8.240 nan 0.000 0.506 27 I N -0.347 120.228 120.570 0.007 0.000 3.093 27 I HA 0.603 4.773 4.170 -0.001 0.000 0.308 27 I C 0.466 176.767 176.117 0.306 0.000 1.303 27 I CA 0.489 61.920 61.300 0.220 0.000 0.975 27 I CB 1.663 39.760 38.000 0.161 0.000 1.286 27 I HN 0.957 nan 8.210 nan 0.000 0.459 28 G N 4.313 113.278 108.800 0.276 0.000 2.527 28 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.268 28 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.268 28 G C -0.094 174.903 174.900 0.162 0.000 1.175 28 G CA 0.264 45.471 45.100 0.180 0.000 0.962 28 G HN 0.787 nan 8.290 nan 0.000 0.560 29 I N 2.761 123.385 120.570 0.089 0.000 2.234 29 I HA 0.462 4.631 4.170 -0.001 0.000 0.287 29 I C 1.461 177.709 176.117 0.218 0.000 1.131 29 I CA 0.928 62.196 61.300 -0.053 0.000 1.335 29 I CB 0.066 37.664 38.000 -0.669 0.000 1.511 29 I HN 1.812 nan 8.210 nan 0.000 0.588 30 G N 2.459 111.446 108.800 0.311 0.000 2.198 30 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 30 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 30 G C 0.181 175.232 174.900 0.252 0.000 1.025 30 G CA -0.045 45.280 45.100 0.374 0.000 0.769 30 G HN 0.721 nan 8.290 nan 0.000 0.507 31 H N -0.231 118.925 119.070 0.144 0.000 3.004 31 H HA 0.507 5.062 4.556 -0.001 0.000 0.267 31 H C 0.740 176.061 175.328 -0.012 0.000 1.165 31 H CA -0.815 55.259 56.048 0.043 0.000 1.450 31 H CB 0.299 30.109 29.762 0.080 0.000 1.488 31 H HN 0.341 nan 8.280 nan 0.000 0.478 32 L N 5.654 126.615 121.223 -0.437 0.000 2.513 32 L HA 0.013 4.352 4.340 -0.001 0.000 0.272 32 L C -0.062 176.613 176.870 -0.326 0.000 1.187 32 L CA 0.582 55.242 54.840 -0.300 0.000 0.895 32 L CB 0.189 42.090 42.059 -0.263 0.000 1.147 32 L HN 0.857 nan 8.230 nan 0.000 0.483 33 L N 3.106 124.263 121.223 -0.110 0.000 2.200 33 L HA 0.249 4.588 4.340 -0.001 0.000 0.200 33 L C 0.838 177.684 176.870 -0.041 0.000 1.072 33 L CA 0.750 55.577 54.840 -0.021 0.000 0.787 33 L CB -0.088 42.005 42.059 0.058 0.000 0.957 33 L HN 0.797 nan 8.230 nan 0.000 0.459 34 T N -1.997 112.538 114.554 -0.032 0.000 2.827 34 T HA 0.187 4.536 4.350 -0.001 0.000 0.328 34 T C -0.457 174.180 174.700 -0.104 0.000 1.598 34 T CA -0.652 61.414 62.100 -0.056 0.000 1.043 34 T CB 1.406 70.283 68.868 0.015 0.000 1.447 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 0.938 121.202 120.400 -0.228 0.000 2.379 35 K HA 0.185 4.504 4.320 -0.001 0.000 0.194 35 K C 1.059 177.647 176.600 -0.021 0.000 1.031 35 K CA -0.025 56.035 56.287 -0.378 0.000 1.037 35 K CB 0.324 32.490 32.500 -0.556 0.000 0.824 35 K HN 0.508 nan 8.250 nan 0.000 0.516 36 S N 2.037 117.755 115.700 0.030 0.000 2.568 36 S HA 0.058 4.528 4.470 -0.001 0.000 0.282 36 S C -1.769 172.947 174.600 0.194 0.000 1.338 36 S CA -1.137 57.117 58.200 0.090 0.000 1.045 36 S CB 0.670 63.908 63.200 0.063 0.000 0.873 36 S HN -0.069 nan 8.310 nan 0.000 0.516 37 P HA 0.100 nan 4.420 nan 0.000 0.241 37 P C 0.104 177.587 177.300 0.304 0.000 1.191 37 P CA 0.214 63.438 63.100 0.207 0.000 0.771 37 P CB -0.065 31.706 31.700 0.119 0.000 0.929 38 S N 0.516 116.340 115.700 0.207 0.000 2.474 38 S HA 0.139 4.608 4.470 -0.001 0.000 0.276 38 S C 1.089 175.675 174.600 -0.024 0.000 1.227 38 S CA -0.649 57.616 58.200 0.109 0.000 1.050 38 S CB 0.027 63.252 63.200 0.041 0.000 0.939 38 S HN -0.134 nan 8.310 nan 0.000 0.490 39 L N 5.990 127.133 121.223 -0.134 0.000 2.141 39 L HA 0.056 4.395 4.340 -0.001 0.000 0.209 39 L C 1.868 178.556 176.870 -0.303 0.000 1.094 39 L CA 1.734 56.276 54.840 -0.495 0.000 0.763 39 L CB -0.723 41.158 42.059 -0.297 0.000 0.908 39 L HN 0.688 nan 8.230 nan 0.000 0.437 40 N N -0.034 118.578 118.700 -0.146 0.000 2.216 40 N HA -0.047 4.692 4.740 -0.001 0.000 0.183 40 N C 1.788 177.246 175.510 -0.087 0.000 1.017 40 N CA 1.251 54.242 53.050 -0.098 0.000 0.861 40 N CB -0.131 38.325 38.487 -0.051 0.000 0.986 40 N HN 0.487 nan 8.380 nan 0.000 0.428 41 A N 1.021 123.798 122.820 -0.072 0.000 2.015 41 A HA 0.064 4.383 4.320 -0.001 0.000 0.219 41 A C 2.326 179.870 177.584 -0.066 0.000 1.163 41 A CA 1.599 53.608 52.037 -0.046 0.000 0.646 41 A CB -0.423 18.569 19.000 -0.014 0.000 0.806 41 A HN 0.308 nan 8.150 nan 0.000 0.448 42 A N -0.052 122.683 122.820 -0.142 0.000 1.897 42 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 42 A C 2.069 179.585 177.584 -0.113 0.000 1.181 42 A CA 1.651 53.595 52.037 -0.156 0.000 0.620 42 A CB -0.358 18.417 19.000 -0.375 0.000 0.821 42 A HN 0.492 nan 8.150 nan 0.000 0.443 43 K N -0.168 120.153 120.400 -0.132 0.000 2.147 43 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 43 K C 1.913 178.486 176.600 -0.045 0.000 1.049 43 K CA 1.573 57.812 56.287 -0.079 0.000 0.936 43 K CB -0.083 32.372 32.500 -0.076 0.000 0.722 43 K HN 0.409 nan 8.250 nan 0.000 0.446 44 K N 0.369 120.742 120.400 -0.045 0.000 2.167 44 K HA -0.040 4.279 4.320 -0.001 0.000 0.203 44 K C 1.851 178.443 176.600 -0.013 0.000 1.052 44 K CA 0.747 57.019 56.287 -0.025 0.000 0.956 44 K CB 0.223 32.710 32.500 -0.022 0.000 0.735 44 K HN 0.031 nan 8.250 nan 0.000 0.451 45 E N 0.808 121.001 120.200 -0.011 0.000 2.107 45 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 45 E C 1.972 178.585 176.600 0.022 0.000 0.982 45 E CA 0.684 57.089 56.400 0.009 0.000 0.809 45 E CB -0.100 29.610 29.700 0.015 0.000 0.756 45 E HN 0.132 nan 8.360 nan 0.000 0.459 46 L N 1.973 123.204 121.223 0.013 0.000 2.017 46 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 46 L C 1.566 178.439 176.870 0.006 0.000 1.073 46 L CA 1.926 56.778 54.840 0.019 0.000 0.745 46 L CB -0.504 41.562 42.059 0.012 0.000 0.894 46 L HN -0.073 nan 8.230 nan 0.000 0.432 47 D N -0.237 120.163 120.400 -0.001 0.000 2.123 47 D HA -0.257 4.383 4.640 -0.001 0.000 0.196 47 D C 2.086 178.385 176.300 -0.001 0.000 0.992 47 D CA 1.638 55.636 54.000 -0.003 0.000 0.833 47 D CB -0.158 40.638 40.800 -0.006 0.000 0.954 47 D HN 0.469 nan 8.370 nan 0.000 0.455 48 K N 0.907 121.308 120.400 0.001 0.000 2.097 48 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 48 K C 1.957 178.560 176.600 0.005 0.000 1.049 48 K CA 1.296 57.585 56.287 0.004 0.000 0.933 48 K CB -0.004 32.499 32.500 0.006 0.000 0.717 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 0.886 123.711 122.820 0.008 0.000 1.968 49 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 49 A C 1.895 179.465 177.584 -0.024 0.000 1.169 49 A CA 0.940 52.975 52.037 -0.003 0.000 0.638 49 A CB -0.165 18.835 19.000 -0.000 0.000 0.812 49 A HN 0.319 nan 8.150 nan 0.000 0.446 50 I N -1.517 119.042 120.570 -0.018 0.000 3.462 50 I HA 0.136 4.305 4.170 -0.001 0.000 0.290 50 I C 1.707 177.819 176.117 -0.008 0.000 1.236 50 I CA 1.239 62.529 61.300 -0.016 0.000 1.418 50 I CB -1.166 36.827 38.000 -0.013 0.000 1.102 50 I HN 0.485 nan 8.210 nan 0.000 0.441 51 G N 3.099 111.896 108.800 -0.005 0.000 2.160 51 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 51 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 51 G C 0.328 175.227 174.900 -0.002 0.000 1.022 51 G CA 0.592 45.690 45.100 -0.003 0.000 0.741 51 G HN 0.611 nan 8.290 nan 0.000 0.508 52 R N -2.302 118.196 120.500 -0.002 0.000 2.733 52 R HA 0.548 4.887 4.340 -0.001 0.000 0.272 52 R C -1.063 175.236 176.300 -0.002 0.000 1.029 52 R CA -1.016 55.083 56.100 -0.002 0.000 0.888 52 R CB 0.293 30.593 30.300 -0.001 0.000 1.251 52 R HN 0.024 nan 8.270 nan 0.000 0.464 53 N N 0.297 118.996 118.700 -0.002 0.000 2.406 53 N HA 0.104 4.843 4.740 -0.001 0.000 0.251 53 N C 0.389 175.898 175.510 -0.002 0.000 1.069 53 N CA 0.156 53.205 53.050 -0.003 0.000 0.947 53 N CB 1.463 39.948 38.487 -0.003 0.000 1.111 53 N HN 0.692 nan 8.380 nan 0.000 0.497 54 T N -0.093 114.460 114.554 -0.002 0.000 3.039 54 T HA 0.074 4.423 4.350 -0.001 0.000 0.250 54 T C 0.811 175.512 174.700 0.001 0.000 1.052 54 T CA -0.005 62.096 62.100 0.001 0.000 1.125 54 T CB -0.073 68.798 68.868 0.004 0.000 0.908 54 T HN 0.518 nan 8.240 nan 0.000 0.473 55 N N 1.008 119.705 118.700 -0.004 0.000 2.776 55 N HA -0.142 4.597 4.740 -0.001 0.000 0.249 55 N C 0.913 176.421 175.510 -0.004 0.000 1.111 55 N CA 1.428 54.474 53.050 -0.006 0.000 0.711 55 N CB -1.641 36.845 38.487 -0.002 0.000 1.065 55 N HN 1.176 nan 8.380 nan 0.000 0.556 56 G N -2.662 106.135 108.800 -0.005 0.000 2.148 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.254 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.254 56 G C -0.073 174.841 174.900 0.024 0.000 0.981 56 G CA 0.497 45.598 45.100 0.002 0.000 0.670 56 G HN 0.888 nan 8.290 nan 0.000 0.528 57 V N 1.423 121.350 119.914 0.022 0.000 2.735 57 V HA 0.809 4.928 4.120 -0.001 0.000 0.310 57 V C 0.435 176.545 176.094 0.027 0.000 1.061 57 V CA -0.374 61.944 62.300 0.031 0.000 0.913 57 V CB 1.965 33.803 31.823 0.025 0.000 1.005 57 V HN 0.740 nan 8.190 nan 0.000 0.428 58 I N 0.910 121.500 120.570 0.033 0.000 3.145 58 I HA 0.901 5.070 4.170 -0.001 0.000 0.313 58 I C 0.142 176.275 176.117 0.027 0.000 1.122 58 I CA -0.592 60.725 61.300 0.027 0.000 0.987 58 I CB 2.539 40.556 38.000 0.029 0.000 1.236 58 I HN 0.658 nan 8.210 nan 0.000 0.453 59 T N -0.999 113.568 114.554 0.022 0.000 2.912 59 T HA 0.345 4.694 4.350 -0.001 0.000 0.280 59 T C 0.759 175.473 174.700 0.025 0.000 0.989 59 T CA -0.514 61.598 62.100 0.020 0.000 0.995 59 T CB 1.756 70.633 68.868 0.015 0.000 1.077 59 T HN 0.880 nan 8.240 nan 0.000 0.531 60 K N 0.061 120.474 120.400 0.022 0.000 2.063 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 60 K C 1.531 178.152 176.600 0.034 0.000 1.048 60 K CA 1.976 58.278 56.287 0.025 0.000 0.928 60 K CB -0.312 32.199 32.500 0.017 0.000 0.713 60 K HN 0.604 nan 8.250 nan 0.000 0.442 61 D N 0.587 121.003 120.400 0.027 0.000 2.117 61 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 61 D C 1.722 178.043 176.300 0.036 0.000 0.987 61 D CA 1.285 55.302 54.000 0.029 0.000 0.829 61 D CB -0.107 40.704 40.800 0.018 0.000 0.961 61 D HN 0.378 nan 8.370 nan 0.000 0.460 62 E N 0.607 120.824 120.200 0.028 0.000 2.077 62 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 62 E C 2.121 178.743 176.600 0.037 0.000 0.989 62 E CA 1.023 57.437 56.400 0.023 0.000 0.800 62 E CB -0.057 29.651 29.700 0.013 0.000 0.746 62 E HN 0.199 nan 8.360 nan 0.000 0.452 63 A N 1.376 124.226 122.820 0.051 0.000 1.902 63 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 63 A C 1.927 179.593 177.584 0.136 0.000 1.181 63 A CA 1.586 53.667 52.037 0.074 0.000 0.623 63 A CB -0.428 18.609 19.000 0.062 0.000 0.818 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 E N -0.682 119.603 120.200 0.140 0.000 2.204 64 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 64 E C 2.035 178.762 176.600 0.212 0.000 0.989 64 E CA 1.232 57.767 56.400 0.226 0.000 0.824 64 E CB -0.066 29.728 29.700 0.158 0.000 0.756 64 E HN 0.673 nan 8.360 nan 0.000 0.477 65 K N 0.972 121.446 120.400 0.123 0.000 2.025 65 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 65 K C 2.039 178.701 176.600 0.103 0.000 1.049 65 K CA 0.830 57.170 56.287 0.088 0.000 0.933 65 K CB 0.000 32.525 32.500 0.042 0.000 0.714 65 K HN 0.058 nan 8.250 nan 0.000 0.438 66 L N 0.297 121.566 121.223 0.076 0.000 2.079 66 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 66 L C 2.436 179.452 176.870 0.243 0.000 1.081 66 L CA 0.979 55.837 54.840 0.030 0.000 0.752 66 L CB -0.534 41.428 42.059 -0.163 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.433 67 F N 1.479 121.521 119.950 0.154 0.000 2.102 67 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 67 F C 2.463 178.449 175.800 0.310 0.000 1.105 67 F CA 1.426 59.589 58.000 0.272 0.000 1.239 67 F CB -0.553 38.603 39.000 0.260 0.000 0.991 67 F HN 0.099 nan 8.300 nan 0.000 0.474 68 N N 0.571 119.415 118.700 0.239 0.000 2.104 68 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 68 N C 1.854 177.443 175.510 0.133 0.000 1.024 68 N CA 1.722 54.874 53.050 0.171 0.000 0.853 68 N CB -0.585 37.965 38.487 0.105 0.000 1.008 68 N HN 0.522 nan 8.380 nan 0.000 0.424 69 Q N 0.369 120.246 119.800 0.129 0.000 2.084 69 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.155 177.223 176.000 0.113 0.000 0.978 69 Q CA 1.158 57.020 55.803 0.099 0.000 0.844 69 Q CB -0.024 28.761 28.738 0.079 0.000 0.898 69 Q HN 0.338 nan 8.270 nan 0.000 0.426 70 D N -0.149 120.360 120.400 0.182 0.000 2.144 70 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 70 D C 1.941 178.354 176.300 0.189 0.000 0.978 70 D CA 0.798 54.908 54.000 0.184 0.000 0.833 70 D CB -0.040 40.914 40.800 0.258 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.470 71 V N 0.955 120.941 119.914 0.121 0.000 2.358 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 71 V C 2.125 178.199 176.094 -0.033 0.000 1.047 71 V CA 1.744 64.005 62.300 -0.064 0.000 1.035 71 V CB -0.414 31.045 31.823 -0.607 0.000 0.658 71 V HN 0.080 nan 8.190 nan 0.000 0.452 72 D N 0.387 120.793 120.400 0.010 0.000 2.104 72 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 72 D C 2.135 178.440 176.300 0.008 0.000 0.994 72 D CA 1.672 55.684 54.000 0.020 0.000 0.830 72 D CB -0.185 40.641 40.800 0.043 0.000 0.959 72 D HN 0.352 nan 8.370 nan 0.000 0.452 73 A N 0.408 123.240 122.820 0.020 0.000 1.902 73 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 73 A C 2.361 179.940 177.584 -0.009 0.000 1.181 73 A CA 2.324 54.363 52.037 0.003 0.000 0.623 73 A CB -1.093 17.911 19.000 0.007 0.000 0.818 73 A HN 0.335 nan 8.150 nan 0.000 0.443 74 A N -0.459 122.369 122.820 0.013 0.000 1.858 74 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 74 A C 2.246 179.811 177.584 -0.031 0.000 1.190 74 A CA 1.886 53.934 52.037 0.017 0.000 0.617 74 A CB -1.100 17.966 19.000 0.110 0.000 0.827 74 A HN 0.421 nan 8.150 nan 0.000 0.443 75 V N -0.000 119.886 119.914 -0.046 0.000 2.252 75 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 75 V C 2.642 178.650 176.094 -0.144 0.000 1.056 75 V CA 2.454 64.685 62.300 -0.116 0.000 1.022 75 V CB -0.881 30.891 31.823 -0.084 0.000 0.641 75 V HN 0.532 nan 8.190 nan 0.000 0.445 76 R N -0.017 120.433 120.500 -0.084 0.000 2.105 76 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 76 R C 2.442 178.696 176.300 -0.077 0.000 1.135 76 R CA 1.410 57.465 56.100 -0.074 0.000 0.967 76 R CB -0.786 29.490 30.300 -0.040 0.000 0.861 76 R HN 0.632 nan 8.270 nan 0.000 0.442 77 G N 0.894 109.654 108.800 -0.066 0.000 2.418 77 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 77 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 77 G C 1.419 176.274 174.900 -0.075 0.000 1.158 77 G CA 0.502 45.568 45.100 -0.057 0.000 0.771 77 G HN 0.172 nan 8.290 nan 0.000 0.545 78 I N 0.465 120.968 120.570 -0.112 0.000 2.226 78 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 78 I C 2.498 178.517 176.117 -0.163 0.000 1.100 78 I CA 0.797 62.013 61.300 -0.141 0.000 1.374 78 I CB -0.103 37.743 38.000 -0.257 0.000 1.057 78 I HN 0.123 nan 8.210 nan 0.000 0.413 79 L N -0.236 120.868 121.223 -0.198 0.000 2.376 79 L HA -0.073 4.266 4.340 -0.001 0.000 0.219 79 L C 2.292 179.116 176.870 -0.076 0.000 1.133 79 L CA 0.785 55.535 54.840 -0.150 0.000 0.816 79 L CB -0.434 41.533 42.059 -0.153 0.000 0.933 79 L HN 0.130 nan 8.230 nan 0.000 0.449 80 R N -0.440 120.021 120.500 -0.065 0.000 2.312 80 R HA 0.082 4.421 4.340 -0.001 0.000 0.205 80 R C 0.516 176.799 176.300 -0.030 0.000 0.904 80 R CA -0.134 55.943 56.100 -0.039 0.000 1.052 80 R CB 0.112 30.391 30.300 -0.036 0.000 1.014 80 R HN 0.202 nan 8.270 nan 0.000 0.503 81 N N 0.673 119.353 118.700 -0.033 0.000 2.419 81 N HA 0.090 4.829 4.740 -0.001 0.000 0.264 81 N C 0.432 175.938 175.510 -0.007 0.000 1.031 81 N CA 0.078 53.117 53.050 -0.018 0.000 0.951 81 N CB 1.764 40.240 38.487 -0.018 0.000 1.101 81 N HN 0.015 nan 8.380 nan 0.000 0.488 82 A N 4.625 127.444 122.820 -0.002 0.000 2.019 82 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 82 A C 1.783 179.374 177.584 0.011 0.000 1.164 82 A CA 1.323 53.363 52.037 0.004 0.000 0.644 82 A CB -0.035 18.967 19.000 0.003 0.000 0.805 82 A HN 0.784 nan 8.150 nan 0.000 0.449 83 K N -0.892 119.515 120.400 0.012 0.000 2.284 83 K HA 0.261 4.580 4.320 -0.001 0.000 0.198 83 K C 1.517 178.135 176.600 0.030 0.000 1.048 83 K CA 0.500 56.799 56.287 0.019 0.000 0.987 83 K CB -0.026 32.486 32.500 0.019 0.000 0.800 83 K HN 0.420 nan 8.250 nan 0.000 0.486 84 L N 0.828 122.068 121.223 0.028 0.000 2.253 84 L HA 0.034 4.374 4.340 -0.001 0.000 0.205 84 L C 2.481 179.394 176.870 0.072 0.000 1.078 84 L CA 0.529 55.397 54.840 0.046 0.000 0.805 84 L CB -0.177 41.898 42.059 0.026 0.000 0.963 84 L HN 0.065 nan 8.230 nan 0.000 0.459 85 K N 0.761 121.184 120.400 0.039 0.000 2.074 85 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 85 K C -0.654 176.012 176.600 0.110 0.000 1.048 85 K CA 1.680 57.999 56.287 0.053 0.000 0.926 85 K CB -0.654 31.856 32.500 0.015 0.000 0.713 85 K HN 0.177 nan 8.250 nan 0.000 0.444 86 P HA -0.092 nan 4.420 nan 0.000 0.219 86 P C 1.377 178.734 177.300 0.095 0.000 1.150 86 P CA 0.864 64.009 63.100 0.076 0.000 0.814 86 P CB 0.047 31.775 31.700 0.046 0.000 0.787 87 V N -1.064 118.914 119.914 0.107 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 87 V C 2.426 178.613 176.094 0.156 0.000 1.045 87 V CA 1.662 64.030 62.300 0.112 0.000 1.024 87 V CB -1.567 30.314 31.823 0.097 0.000 0.651 87 V HN -0.007 nan 8.190 nan 0.000 0.449 88 Y N 1.412 121.747 120.300 0.059 0.000 2.128 88 Y HA -0.286 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.426 178.360 175.900 0.057 0.000 1.154 88 Y CA 2.172 60.310 58.100 0.063 0.000 1.149 88 Y CB -0.256 38.231 38.460 0.045 0.000 0.976 88 Y HN 0.288 nan 8.280 nan 0.000 0.505 89 D N -0.952 119.597 120.400 0.249 0.000 2.218 89 D HA -0.159 4.480 4.640 -0.001 0.000 0.204 89 D C 2.365 178.706 176.300 0.067 0.000 0.976 89 D CA 1.510 55.600 54.000 0.151 0.000 0.853 89 D CB -0.367 40.511 40.800 0.131 0.000 0.939 89 D HN 0.475 nan 8.370 nan 0.000 0.481 90 S N -0.724 115.016 115.700 0.067 0.000 2.496 90 S HA 0.019 4.489 4.470 -0.001 0.000 0.224 90 S C 1.011 175.651 174.600 0.066 0.000 0.996 90 S CA -0.094 58.142 58.200 0.060 0.000 0.927 90 S CB -0.063 63.175 63.200 0.063 0.000 0.774 90 S HN 0.082 nan 8.310 nan 0.000 0.524 91 L N 2.785 124.024 121.223 0.027 0.000 2.416 91 L HA 0.403 4.742 4.340 -0.001 0.000 0.262 91 L C 0.541 177.372 176.870 -0.065 0.000 1.093 91 L CA -0.956 53.897 54.840 0.021 0.000 0.801 91 L CB 0.551 42.595 42.059 -0.025 0.000 1.191 91 L HN 0.397 nan 8.230 nan 0.000 0.459 92 D N 0.835 121.195 120.400 -0.067 0.000 2.411 92 D HA 0.126 4.765 4.640 -0.001 0.000 0.251 92 D C 0.786 176.982 176.300 -0.173 0.000 1.201 92 D CA -0.148 53.789 54.000 -0.104 0.000 0.996 92 D CB 1.438 42.173 40.800 -0.108 0.000 1.101 92 D HN 0.563 nan 8.370 nan 0.000 0.504 93 A N 0.665 123.401 122.820 -0.140 0.000 1.892 93 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 93 A C 2.385 179.858 177.584 -0.185 0.000 1.188 93 A CA 1.978 53.941 52.037 -0.124 0.000 0.631 93 A CB -1.023 17.958 19.000 -0.031 0.000 0.822 93 A HN 0.449 nan 8.150 nan 0.000 0.447 94 V N 0.004 119.732 119.914 -0.309 0.000 2.261 94 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 94 V C 2.615 178.355 176.094 -0.591 0.000 1.047 94 V CA 2.296 64.216 62.300 -0.633 0.000 1.015 94 V CB -0.868 30.437 31.823 -0.863 0.000 0.642 94 V HN 0.561 nan 8.190 nan 0.000 0.446 95 R N -0.244 119.980 120.500 -0.460 0.000 2.120 95 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 95 R C 2.478 178.608 176.300 -0.282 0.000 1.123 95 R CA 1.166 57.029 56.100 -0.394 0.000 0.975 95 R CB -0.383 29.788 30.300 -0.214 0.000 0.866 95 R HN 0.464 nan 8.270 nan 0.000 0.446 96 R N 0.601 120.932 120.500 -0.282 0.000 2.091 96 R HA -0.115 4.225 4.340 -0.001 0.000 0.238 96 R C 2.371 178.595 176.300 -0.127 0.000 1.136 96 R CA 1.506 57.406 56.100 -0.334 0.000 0.959 96 R CB -0.374 29.569 30.300 -0.595 0.000 0.856 96 R HN 0.231 nan 8.270 nan 0.000 0.437 97 A N 1.022 123.758 122.820 -0.140 0.000 1.902 97 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 97 A C 2.351 179.856 177.584 -0.133 0.000 1.181 97 A CA 1.670 53.678 52.037 -0.047 0.000 0.623 97 A CB -0.659 18.411 19.000 0.117 0.000 0.818 97 A HN 0.412 nan 8.150 nan 0.000 0.443 98 A N -0.599 122.006 122.820 -0.359 0.000 1.940 98 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 98 A C 2.144 179.586 177.584 -0.236 0.000 1.176 98 A CA 1.749 53.462 52.037 -0.539 0.000 0.631 98 A CB -0.567 17.539 19.000 -1.490 0.000 0.814 98 A HN 0.668 nan 8.150 nan 0.000 0.446 99 L N -0.221 120.989 121.223 -0.022 0.000 2.156 99 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 99 L C 2.171 179.126 176.870 0.142 0.000 1.095 99 L CA 1.416 56.398 54.840 0.236 0.000 0.770 99 L CB -0.286 41.980 42.059 0.344 0.000 0.914 99 L HN 0.435 nan 8.230 nan 0.000 0.439 100 I N -0.358 120.285 120.570 0.122 0.000 2.226 100 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 100 I C 2.334 178.498 176.117 0.079 0.000 1.100 100 I CA 1.266 62.626 61.300 0.100 0.000 1.374 100 I CB -0.662 37.382 38.000 0.074 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.526 120.248 118.700 0.036 0.000 2.069 101 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 101 N C 1.947 177.524 175.510 0.111 0.000 1.031 101 N CA 1.828 54.910 53.050 0.053 0.000 0.852 101 N CB -0.112 38.398 38.487 0.039 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.154 119.470 119.600 0.040 0.000 2.159 102 M HA -0.108 4.371 4.480 -0.001 0.000 0.263 102 M C 2.157 178.417 176.300 -0.066 0.000 1.063 102 M CA 0.945 56.179 55.300 -0.110 0.000 1.110 102 M CB -0.046 32.367 32.600 -0.312 0.000 1.374 102 M HN -0.047 nan 8.290 nan 0.000 0.411 103 V N -0.331 119.589 119.914 0.010 0.000 2.453 103 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 103 V C 2.054 178.205 176.094 0.095 0.000 1.048 103 V CA 1.566 63.881 62.300 0.024 0.000 1.049 103 V CB -0.700 31.141 31.823 0.030 0.000 0.672 103 V HN 0.379 nan 8.190 nan 0.000 0.457 104 F N 0.751 120.698 119.950 -0.006 0.000 2.186 104 F HA -0.203 4.323 4.527 -0.002 0.000 0.299 104 F C 2.503 178.327 175.800 0.039 0.000 1.090 104 F CA 2.272 60.287 58.000 0.024 0.000 1.307 104 F CB -0.109 38.922 39.000 0.052 0.000 1.019 104 F HN 0.144 nan 8.300 nan 0.000 0.489 105 Q N 0.281 120.277 119.800 0.326 0.000 2.020 105 Q HA -0.164 4.175 4.340 -0.001 0.000 0.198 105 Q C 1.908 177.969 176.000 0.101 0.000 0.974 105 Q CA 2.020 57.968 55.803 0.242 0.000 0.829 105 Q CB -0.113 28.787 28.738 0.269 0.000 0.894 105 Q HN 0.604 nan 8.270 nan 0.000 0.433 106 M N -2.045 117.575 119.600 0.033 0.000 2.313 106 M HA 0.423 4.902 4.480 -0.001 0.000 0.273 106 M C 0.423 176.718 176.300 -0.009 0.000 1.049 106 M CA 0.382 55.688 55.300 0.011 0.000 1.004 106 M CB 1.241 33.830 32.600 -0.018 0.000 1.461 106 M HN 0.140 nan 8.290 nan 0.000 0.514 107 G N 2.221 111.006 108.800 -0.026 0.000 2.755 107 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.686 107 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.686 107 G C 0.007 174.893 174.900 -0.024 0.000 1.427 107 G CA 0.118 45.197 45.100 -0.034 0.000 0.873 107 G HN 0.634 nan 8.290 nan 0.000 0.580 108 E N -0.424 119.762 120.200 -0.023 0.000 2.150 108 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 108 E C 2.353 178.953 176.600 -0.001 0.000 0.985 108 E CA 1.997 58.388 56.400 -0.015 0.000 0.814 108 E CB -0.227 29.461 29.700 -0.020 0.000 0.752 108 E HN 0.630 nan 8.360 nan 0.000 0.466 109 T N 0.124 114.679 114.554 0.001 0.000 2.701 109 T HA -0.091 4.259 4.350 -0.001 0.000 0.263 109 T C 1.787 176.511 174.700 0.040 0.000 1.040 109 T CA 1.256 63.365 62.100 0.015 0.000 1.147 109 T CB -0.809 68.064 68.868 0.008 0.000 0.865 109 T HN 0.409 nan 8.240 nan 0.000 0.426 110 G N 1.575 110.402 108.800 0.045 0.000 2.514 110 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 110 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 110 G C 1.723 176.716 174.900 0.154 0.000 1.198 110 G CA 1.274 46.430 45.100 0.094 0.000 0.780 110 G HN 0.430 nan 8.290 nan 0.000 0.565 111 V N 1.791 121.729 119.914 0.040 0.000 2.287 111 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 111 V C 3.355 179.516 176.094 0.112 0.000 1.053 111 V CA 2.116 64.411 62.300 -0.008 0.000 1.027 111 V CB -1.104 30.651 31.823 -0.114 0.000 0.646 111 V HN 0.512 nan 8.190 nan 0.000 0.447 112 A N 0.602 123.466 122.820 0.072 0.000 2.076 112 A HA -0.113 4.207 4.320 -0.001 0.000 0.220 112 A C 2.289 179.928 177.584 0.092 0.000 1.160 112 A CA 1.724 53.801 52.037 0.067 0.000 0.653 112 A CB -1.027 17.994 19.000 0.036 0.000 0.801 112 A HN 0.588 nan 8.150 nan 0.000 0.455 113 G N -1.893 106.984 108.800 0.129 0.000 2.598 113 G HA2 0.026 3.986 3.960 -0.001 0.000 0.215 113 G HA3 0.026 3.986 3.960 -0.001 0.000 0.215 113 G C 0.491 175.419 174.900 0.046 0.000 1.131 113 G CA 0.164 45.309 45.100 0.076 0.000 0.785 113 G HN 0.401 nan 8.290 nan 0.000 0.539 114 F N 2.069 121.997 119.950 -0.038 0.000 2.913 114 F HA 0.234 4.759 4.527 -0.002 0.000 0.306 114 F C 2.066 177.843 175.800 -0.039 0.000 1.205 114 F CA -0.505 57.471 58.000 -0.040 0.000 1.359 114 F CB -0.645 38.313 39.000 -0.070 0.000 1.260 114 F HN -0.072 nan 8.300 nan 0.000 0.545 115 T N -0.125 114.467 114.554 0.064 0.000 2.592 115 T HA -0.299 4.050 4.350 -0.001 0.000 0.267 115 T C 2.021 176.732 174.700 0.018 0.000 1.060 115 T CA 2.111 64.229 62.100 0.030 0.000 1.167 115 T CB -0.120 68.748 68.868 0.001 0.000 0.863 115 T HN 0.336 nan 8.240 nan 0.000 0.431 116 N N 0.845 119.546 118.700 0.002 0.000 2.166 116 N HA -0.022 4.718 4.740 -0.001 0.000 0.186 116 N C 2.173 177.685 175.510 0.003 0.000 1.019 116 N CA 1.065 54.112 53.050 -0.006 0.000 0.856 116 N CB -0.531 37.944 38.487 -0.020 0.000 0.993 116 N HN 0.312 nan 8.380 nan 0.000 0.426 117 S N 1.178 116.903 115.700 0.041 0.000 2.383 117 S HA 0.084 4.553 4.470 -0.001 0.000 0.227 117 S C 2.134 176.720 174.600 -0.022 0.000 1.026 117 S CA 0.434 58.655 58.200 0.035 0.000 0.981 117 S CB -0.149 63.130 63.200 0.131 0.000 0.818 117 S HN 0.236 nan 8.310 nan 0.000 0.472 118 L N 1.123 122.347 121.223 0.003 0.000 2.083 118 L HA -0.056 4.283 4.340 -0.001 0.000 0.209 118 L C 2.729 179.582 176.870 -0.028 0.000 1.083 118 L CA 1.183 56.010 54.840 -0.021 0.000 0.752 118 L CB -0.426 41.640 42.059 0.013 0.000 0.899 118 L HN 0.255 nan 8.230 nan 0.000 0.433 119 R N 0.474 120.959 120.500 -0.024 0.000 2.092 119 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 119 R C 2.261 178.520 176.300 -0.067 0.000 1.119 119 R CA 1.249 57.327 56.100 -0.037 0.000 0.970 119 R CB -0.089 30.193 30.300 -0.030 0.000 0.864 119 R HN 0.302 nan 8.270 nan 0.000 0.440 120 M N 0.428 119.984 119.600 -0.073 0.000 2.229 120 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 120 M C 2.129 178.330 176.300 -0.166 0.000 1.063 120 M CA 1.339 56.572 55.300 -0.113 0.000 1.114 120 M CB -0.109 32.441 32.600 -0.084 0.000 1.387 120 M HN 0.145 nan 8.290 nan 0.000 0.420 121 L N -0.231 120.926 121.223 -0.108 0.000 2.056 121 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 121 L C 2.675 179.486 176.870 -0.099 0.000 1.078 121 L CA 1.397 56.209 54.840 -0.047 0.000 0.749 121 L CB -0.726 41.330 42.059 -0.005 0.000 0.901 121 L HN 0.374 nan 8.230 nan 0.000 0.433 122 Q N -0.022 119.737 119.800 -0.069 0.000 2.096 122 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 122 Q C 2.026 177.950 176.000 -0.127 0.000 0.982 122 Q CA 1.612 57.381 55.803 -0.057 0.000 0.850 122 Q CB 0.047 28.769 28.738 -0.027 0.000 0.901 122 Q HN 0.546 nan 8.270 nan 0.000 0.422 123 Q N -0.216 119.471 119.800 -0.188 0.000 2.444 123 Q HA -0.009 4.330 4.340 -0.001 0.000 0.206 123 Q C -0.437 175.331 176.000 -0.386 0.000 0.948 123 Q CA 0.219 55.890 55.803 -0.221 0.000 0.946 123 Q CB 0.395 29.021 28.738 -0.186 0.000 1.027 123 Q HN 0.226 nan 8.270 nan 0.000 0.513 124 K N 0.293 120.299 120.400 -0.657 0.000 3.069 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.267 124 K C -0.694 175.097 176.600 -1.348 0.000 1.082 124 K CA 0.624 56.075 56.287 -1.392 0.000 0.782 124 K CB -1.478 30.562 32.500 -0.767 0.000 1.230 124 K HN 0.283 nan 8.250 nan 0.000 0.488 125 R N 0.406 120.412 120.500 -0.823 0.000 2.870 125 R HA 0.103 4.443 4.340 -0.001 0.000 0.254 125 R C 0.739 176.864 176.300 -0.292 0.000 1.392 125 R CA -0.319 55.502 56.100 -0.466 0.000 1.322 125 R CB -0.169 29.984 30.300 -0.245 0.000 1.205 125 R HN 0.284 nan 8.270 nan 0.000 0.597 126 W N 0.909 122.212 121.300 0.005 0.000 2.355 126 W HA -0.156 4.505 4.660 0.000 0.000 0.309 126 W C 1.285 177.818 176.519 0.024 0.000 1.206 126 W CA 0.361 57.718 57.345 0.020 0.000 1.284 126 W CB -0.076 29.405 29.460 0.035 0.000 1.145 126 W HN 0.383 nan 8.180 nan 0.000 0.502 127 D N 0.484 121.017 120.400 0.221 0.000 2.097 127 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 127 D C 1.819 178.166 176.300 0.078 0.000 0.989 127 D CA 1.718 55.795 54.000 0.129 0.000 0.827 127 D CB -0.543 40.311 40.800 0.090 0.000 0.966 127 D HN 0.325 nan 8.370 nan 0.000 0.456 128 E N 0.560 120.783 120.200 0.039 0.000 2.150 128 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 128 E C 2.065 178.678 176.600 0.022 0.000 0.985 128 E CA 0.891 57.298 56.400 0.012 0.000 0.814 128 E CB -0.061 29.627 29.700 -0.020 0.000 0.752 128 E HN 0.199 nan 8.360 nan 0.000 0.466 129 A N 1.794 124.637 122.820 0.039 0.000 1.902 129 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 129 A C 2.453 180.082 177.584 0.076 0.000 1.181 129 A CA 1.593 53.654 52.037 0.040 0.000 0.623 129 A CB -0.706 18.322 19.000 0.047 0.000 0.818 129 A HN 0.288 nan 8.150 nan 0.000 0.443 130 A N -0.631 122.259 122.820 0.117 0.000 1.933 130 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 130 A C 2.234 179.856 177.584 0.064 0.000 1.175 130 A CA 1.832 53.946 52.037 0.129 0.000 0.628 130 A CB -0.873 18.213 19.000 0.143 0.000 0.814 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 V N 0.863 120.798 119.914 0.035 0.000 2.358 131 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 131 V C 2.479 178.563 176.094 -0.016 0.000 1.047 131 V CA 2.091 64.385 62.300 -0.011 0.000 1.035 131 V CB -0.850 30.969 31.823 -0.007 0.000 0.658 131 V HN 0.742 nan 8.190 nan 0.000 0.452 132 N N 0.158 118.869 118.700 0.018 0.000 2.142 132 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 132 N C 1.955 177.522 175.510 0.096 0.000 1.023 132 N CA 1.335 54.404 53.050 0.032 0.000 0.852 132 N CB -0.068 38.440 38.487 0.035 0.000 0.998 132 N HN 0.400 nan 8.380 nan 0.000 0.424 133 L N 1.002 122.325 121.223 0.168 0.000 2.081 133 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 133 L C 2.516 179.589 176.870 0.339 0.000 1.080 133 L CA 1.363 56.428 54.840 0.373 0.000 0.754 133 L CB -0.430 41.867 42.059 0.396 0.000 0.893 133 L HN 0.211 nan 8.230 nan 0.000 0.433 134 A N -0.456 122.360 122.820 -0.007 0.000 2.067 134 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 134 A C 1.315 178.724 177.584 -0.292 0.000 1.158 134 A CA 0.874 52.615 52.037 -0.492 0.000 0.661 134 A CB -0.274 18.209 19.000 -0.862 0.000 0.801 134 A HN 0.299 nan 8.150 nan 0.000 0.452 135 K N 1.713 122.076 120.400 -0.062 0.000 2.307 135 K HA 0.265 4.584 4.320 -0.001 0.000 0.240 135 K C -0.636 175.995 176.600 0.052 0.000 1.214 135 K CA 0.230 56.510 56.287 -0.012 0.000 1.149 135 K CB -0.077 32.408 32.500 -0.025 0.000 1.668 135 K HN 0.482 nan 8.250 nan 0.000 0.314 136 S N -0.973 114.816 115.700 0.149 0.000 2.550 136 S HA 0.272 4.742 4.470 -0.001 0.000 0.270 136 S C 0.528 175.289 174.600 0.269 0.000 1.145 136 S CA -1.178 57.144 58.200 0.203 0.000 0.852 136 S CB 1.984 65.457 63.200 0.455 0.000 1.119 136 S HN 0.510 nan 8.310 nan 0.000 0.465 137 R N 0.043 120.678 120.500 0.225 0.000 2.091 137 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 137 R C 1.842 178.331 176.300 0.314 0.000 1.136 137 R CA 2.054 58.283 56.100 0.216 0.000 0.959 137 R CB -0.513 29.891 30.300 0.173 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.746 122.191 121.300 0.242 0.000 2.302 138 W HA -0.337 4.323 4.660 -0.000 0.000 0.320 138 W C 1.910 178.568 176.519 0.233 0.000 1.241 138 W CA 2.141 59.641 57.345 0.258 0.000 1.264 138 W CB -0.994 28.693 29.460 0.378 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.391 121.708 120.300 0.029 0.000 2.200 139 Y HA -0.214 4.335 4.550 -0.001 0.000 0.290 139 Y C 2.196 178.010 175.900 -0.143 0.000 1.137 139 Y CA 2.696 60.631 58.100 -0.274 0.000 1.163 139 Y CB -0.935 37.461 38.460 -0.107 0.000 0.988 139 Y HN 0.016 nan 8.280 nan 0.000 0.518 140 N N -0.593 118.188 118.700 0.136 0.000 2.244 140 N HA -0.167 4.572 4.740 -0.001 0.000 0.183 140 N C 1.648 177.129 175.510 -0.048 0.000 1.016 140 N CA 1.251 54.326 53.050 0.040 0.000 0.866 140 N CB -0.049 38.508 38.487 0.116 0.000 0.980 140 N HN 0.343 nan 8.380 nan 0.000 0.430 141 Q N -0.488 119.303 119.800 -0.015 0.000 2.123 141 Q HA 0.062 4.401 4.340 -0.001 0.000 0.196 141 Q C 0.523 176.477 176.000 -0.076 0.000 0.958 141 Q CA 1.086 56.879 55.803 -0.017 0.000 0.841 141 Q CB -0.100 28.670 28.738 0.053 0.000 0.915 141 Q HN 0.421 nan 8.270 nan 0.000 0.455 142 T N -1.446 113.020 114.554 -0.146 0.000 3.427 142 T HA 0.292 4.641 4.350 -0.001 0.000 0.306 142 T C -2.245 172.230 174.700 -0.375 0.000 1.733 142 T CA -1.588 60.400 62.100 -0.187 0.000 1.599 142 T CB 1.166 69.986 68.868 -0.081 0.000 0.964 142 T HN -0.068 nan 8.240 nan 0.000 0.701 143 P HA -0.090 nan 4.420 nan 0.000 0.217 143 P C 1.213 178.228 177.300 -0.474 0.000 1.150 143 P CA 1.083 63.786 63.100 -0.662 0.000 0.832 143 P CB 0.223 31.554 31.700 -0.615 0.000 0.787 144 N N -0.199 118.330 118.700 -0.285 0.000 2.171 144 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 144 N C 2.016 177.416 175.510 -0.183 0.000 1.021 144 N CA 0.871 53.797 53.050 -0.205 0.000 0.854 144 N CB -0.700 37.702 38.487 -0.142 0.000 0.994 144 N HN 0.209 nan 8.380 nan 0.000 0.426 145 R N 1.029 121.436 120.500 -0.155 0.000 2.075 145 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 145 R C 2.001 178.239 176.300 -0.102 0.000 1.126 145 R CA 1.277 57.337 56.100 -0.067 0.000 0.963 145 R CB -0.211 30.110 30.300 0.035 0.000 0.858 145 R HN 0.127 nan 8.270 nan 0.000 0.435 146 A N 1.539 124.136 122.820 -0.371 0.000 1.908 146 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 146 A C 2.050 179.504 177.584 -0.217 0.000 1.181 146 A CA 1.747 53.378 52.037 -0.676 0.000 0.627 146 A CB -0.422 17.782 19.000 -1.327 0.000 0.818 146 A HN 0.374 nan 8.150 nan 0.000 0.445 147 K N -0.796 119.509 120.400 -0.159 0.000 2.063 147 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 147 K C 2.369 178.972 176.600 0.005 0.000 1.048 147 K CA 1.524 57.809 56.287 -0.004 0.000 0.928 147 K CB -0.197 32.274 32.500 -0.048 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.328 120.791 120.500 -0.062 0.000 2.073 148 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 148 R C 2.325 178.682 176.300 0.094 0.000 1.134 148 R CA 1.331 57.364 56.100 -0.111 0.000 0.952 148 R CB -0.447 29.619 30.300 -0.389 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.372 121.408 119.914 0.204 0.000 2.343 149 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 149 V C 2.262 178.512 176.094 0.260 0.000 1.051 149 V CA 1.657 64.119 62.300 0.271 0.000 1.036 149 V CB -0.370 31.731 31.823 0.463 0.000 0.654 149 V HN 0.278 nan 8.190 nan 0.000 0.451 150 I N -0.088 120.694 120.570 0.352 0.000 2.226 150 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 150 I C 2.533 178.800 176.117 0.249 0.000 1.100 150 I CA 1.841 63.376 61.300 0.392 0.000 1.374 150 I CB -0.590 37.595 38.000 0.308 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N -0.044 114.594 114.554 0.140 0.000 2.788 151 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 151 T C 1.878 176.588 174.700 0.017 0.000 1.044 151 T CA 1.899 64.041 62.100 0.071 0.000 1.139 151 T CB -0.281 68.608 68.868 0.034 0.000 0.867 151 T HN 0.381 nan 8.240 nan 0.000 0.454 152 T N 1.626 116.173 114.554 -0.011 0.000 2.746 152 T HA -0.043 4.307 4.350 -0.001 0.000 0.267 152 T C 1.536 176.071 174.700 -0.275 0.000 1.039 152 T CA 1.013 63.004 62.100 -0.181 0.000 1.142 152 T CB -0.449 68.293 68.868 -0.210 0.000 0.866 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.220 121.115 119.950 -0.092 0.000 2.146 153 F HA 0.088 4.615 4.527 -0.001 0.000 0.298 153 F C 2.589 178.266 175.800 -0.205 0.000 1.096 153 F CA 0.677 58.599 58.000 -0.130 0.000 1.275 153 F CB -0.398 38.631 39.000 0.048 0.000 1.008 153 F HN -0.025 nan 8.300 nan 0.000 0.480 154 R N -0.134 120.440 120.500 0.124 0.000 2.066 154 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 154 R C 2.209 178.442 176.300 -0.112 0.000 1.131 154 R CA 2.085 58.231 56.100 0.077 0.000 0.955 154 R CB -0.425 29.946 30.300 0.118 0.000 0.851 154 R HN 0.416 nan 8.270 nan 0.000 0.432 155 T N -4.354 110.110 114.554 -0.151 0.000 3.040 155 T HA 0.170 4.519 4.350 -0.001 0.000 0.252 155 T C 1.294 175.808 174.700 -0.309 0.000 1.064 155 T CA 0.644 62.631 62.100 -0.188 0.000 1.110 155 T CB 0.590 69.394 68.868 -0.106 0.000 0.921 155 T HN 0.404 nan 8.240 nan 0.000 0.480 156 G N 1.678 110.235 108.800 -0.406 0.000 2.143 156 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.248 156 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.248 156 G C 0.233 174.881 174.900 -0.420 0.000 0.991 156 G CA 0.782 45.604 45.100 -0.464 0.000 0.689 156 G HN 1.267 nan 8.290 nan 0.000 0.522 157 T N -4.582 109.752 114.554 -0.366 0.000 2.888 157 T HA 0.590 4.940 4.350 -0.001 0.000 0.288 157 T C 0.398 174.903 174.700 -0.324 0.000 1.063 157 T CA -0.485 61.426 62.100 -0.315 0.000 1.010 157 T CB 1.354 70.155 68.868 -0.110 0.000 1.214 157 T HN 0.303 nan 8.240 nan 0.000 0.533 158 W N 0.272 121.568 121.300 -0.007 0.000 3.325 158 W HA 0.240 4.900 4.660 -0.001 0.000 0.370 158 W C 0.915 177.493 176.519 0.099 0.000 1.169 158 W CA -0.600 56.778 57.345 0.054 0.000 1.874 158 W CB 0.093 29.564 29.460 0.018 0.000 1.076 158 W HN 0.730 nan 8.180 nan 0.000 0.684 159 D N 0.882 121.407 120.400 0.207 0.000 2.158 159 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 159 D C 2.204 178.574 176.300 0.117 0.000 0.995 159 D CA 1.760 55.842 54.000 0.136 0.000 0.846 159 D CB -0.517 40.319 40.800 0.060 0.000 0.941 159 D HN 0.211 nan 8.370 nan 0.000 0.456 160 A N -0.552 122.335 122.820 0.110 0.000 2.119 160 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 160 A C 1.243 178.725 177.584 -0.171 0.000 1.153 160 A CA 0.736 52.740 52.037 -0.055 0.000 0.692 160 A CB -0.506 18.414 19.000 -0.133 0.000 0.799 160 A HN 0.263 nan 8.150 nan 0.000 0.458 161 Y N -0.201 120.163 120.300 0.106 0.000 2.485 161 Y HA 0.270 4.819 4.550 -0.001 0.000 0.260 161 Y C 0.860 176.785 175.900 0.043 0.000 1.173 161 Y CA -0.030 58.117 58.100 0.079 0.000 1.252 161 Y CB 0.264 38.789 38.460 0.108 0.000 1.123 161 Y HN 0.142 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.561 32.500 0.102 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543