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 1q42_1_A DATA FIRST_RESID 3 DATA SEQUENCE QDPTQQLEPF LKRFLASLDL LYTQPTSQPF PNVESYATQL GSNLKRSSAI DATA SEQUENCE IVNGQPIIPS PQEDCKLQFQ KKWLQTPLSS HQLTSYDGHL IPGTGTFVVH DATA SEQUENCE FSAKVRFDQS GRNRLGESAX XXXXXXXXXX XXXXRPIWGS WFGVDVNLVV DATA SEQUENCE DENVMQDGEI INSMDYRFTY VPND 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 3 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 3 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 4 D N 1.508 121.886 120.400 -0.036 0.000 2.084 4 D HA -0.048 4.592 4.640 0.000 0.000 0.196 4 D C -0.946 175.321 176.300 -0.056 0.000 0.985 4 D CA 1.683 55.661 54.000 -0.037 0.000 0.826 4 D CB -0.280 40.502 40.800 -0.030 0.000 0.978 4 D HN 0.350 nan 8.370 nan 0.000 0.456 5 P HA -0.037 nan 4.420 nan 0.000 0.229 5 P C 0.870 178.069 177.300 -0.169 0.000 1.160 5 P CA 1.096 64.126 63.100 -0.117 0.000 0.777 5 P CB -0.189 31.441 31.700 -0.116 0.000 0.814 6 T N -4.063 110.416 114.554 -0.125 0.000 3.273 6 T HA 0.196 4.546 4.350 0.000 0.000 0.254 6 T C 1.444 176.125 174.700 -0.031 0.000 1.002 6 T CA -0.189 61.851 62.100 -0.100 0.000 0.913 6 T CB -0.029 68.824 68.868 -0.025 0.000 1.056 6 T HN -0.144 nan 8.240 nan 0.000 0.576 7 Q N 1.298 121.068 119.800 -0.050 0.000 2.331 7 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 7 Q C 1.791 177.771 176.000 -0.034 0.000 0.944 7 Q CA 1.142 56.931 55.803 -0.024 0.000 0.892 7 Q CB 0.009 28.731 28.738 -0.027 0.000 0.983 7 Q HN 0.718 nan 8.270 nan 0.000 0.482 8 Q N -1.110 118.651 119.800 -0.065 0.000 2.319 8 Q HA 0.186 4.526 4.340 0.000 0.000 0.202 8 Q C 1.440 177.415 176.000 -0.043 0.000 0.896 8 Q CA 0.119 55.890 55.803 -0.054 0.000 0.942 8 Q CB 0.203 28.899 28.738 -0.071 0.000 1.083 8 Q HN 0.254 nan 8.270 nan 0.000 0.510 9 L N 0.546 121.721 121.223 -0.080 0.000 2.044 9 L HA -0.142 4.198 4.340 0.000 0.000 0.205 9 L C 2.359 179.117 176.870 -0.186 0.000 1.075 9 L CA 1.578 56.369 54.840 -0.081 0.000 0.747 9 L CB -0.004 41.995 42.059 -0.099 0.000 0.903 9 L HN 0.373 nan 8.230 nan 0.000 0.435 10 E N -0.101 119.922 120.200 -0.295 0.000 2.051 10 E HA -0.203 4.148 4.350 0.000 0.000 0.192 10 E C -0.716 175.748 176.600 -0.227 0.000 0.991 10 E CA 1.301 57.452 56.400 -0.416 0.000 0.799 10 E CB -0.496 29.067 29.700 -0.228 0.000 0.748 10 E HN 0.337 nan 8.360 nan 0.000 0.449 11 P HA -0.154 nan 4.420 nan 0.000 0.216 11 P C 1.190 178.475 177.300 -0.025 0.000 1.150 11 P CA 0.986 64.054 63.100 -0.053 0.000 0.837 11 P CB -0.238 31.457 31.700 -0.008 0.000 0.786 12 F N 0.674 120.555 119.950 -0.115 0.000 2.102 12 F HA -0.156 4.367 4.527 -0.006 0.000 0.298 12 F C 1.952 177.692 175.800 -0.099 0.000 1.105 12 F CA 1.443 59.398 58.000 -0.076 0.000 1.239 12 F CB -1.144 37.831 39.000 -0.041 0.000 0.991 12 F HN -0.267 nan 8.300 nan 0.000 0.474 13 L N 0.197 121.100 121.223 -0.533 0.000 2.083 13 L HA -0.211 4.129 4.340 0.000 0.000 0.209 13 L C 2.486 179.053 176.870 -0.505 0.000 1.083 13 L CA 1.600 56.002 54.840 -0.730 0.000 0.752 13 L CB -0.742 40.854 42.059 -0.773 0.000 0.899 13 L HN 0.107 nan 8.230 nan 0.000 0.433 14 K N -0.243 119.948 120.400 -0.349 0.000 2.097 14 K HA -0.135 4.185 4.320 0.000 0.000 0.205 14 K C 2.277 178.765 176.600 -0.186 0.000 1.050 14 K CA 1.075 57.223 56.287 -0.232 0.000 0.938 14 K CB -0.084 32.322 32.500 -0.157 0.000 0.718 14 K HN 0.238 nan 8.250 nan 0.000 0.442 15 R N -0.095 120.304 120.500 -0.169 0.000 2.075 15 R HA -0.119 4.221 4.340 0.000 0.000 0.232 15 R C 2.239 178.453 176.300 -0.142 0.000 1.126 15 R CA 1.415 57.449 56.100 -0.110 0.000 0.963 15 R CB -0.367 29.912 30.300 -0.035 0.000 0.858 15 R HN 0.176 nan 8.270 nan 0.000 0.435 16 F N 1.706 121.410 119.950 -0.411 0.000 2.095 16 F HA -0.189 4.336 4.527 -0.002 0.000 0.298 16 F C 1.869 177.483 175.800 -0.310 0.000 1.104 16 F CA 1.503 59.259 58.000 -0.407 0.000 1.232 16 F CB -0.350 38.260 39.000 -0.650 0.000 0.987 16 F HN -0.100 nan 8.300 nan 0.000 0.475 17 L N 0.002 120.947 121.223 -0.463 0.000 2.083 17 L HA -0.180 4.161 4.340 0.000 0.000 0.209 17 L C 2.821 179.513 176.870 -0.295 0.000 1.083 17 L CA 1.114 55.658 54.840 -0.494 0.000 0.752 17 L CB -1.301 40.571 42.059 -0.312 0.000 0.899 17 L HN 0.273 nan 8.230 nan 0.000 0.433 18 A N 0.228 122.937 122.820 -0.185 0.000 1.940 18 A HA -0.244 4.076 4.320 0.000 0.000 0.219 18 A C 2.542 180.082 177.584 -0.073 0.000 1.176 18 A CA 2.056 54.046 52.037 -0.078 0.000 0.631 18 A CB -0.684 18.287 19.000 -0.049 0.000 0.814 18 A HN 0.534 nan 8.150 nan 0.000 0.446 19 S N -0.217 115.385 115.700 -0.162 0.000 2.423 19 S HA -0.041 4.430 4.470 0.000 0.000 0.231 19 S C 1.783 176.289 174.600 -0.157 0.000 1.014 19 S CA 1.328 59.438 58.200 -0.150 0.000 0.965 19 S CB -0.588 62.508 63.200 -0.173 0.000 0.785 19 S HN 0.477 nan 8.310 nan 0.000 0.495 20 L N 0.712 121.780 121.223 -0.258 0.000 2.240 20 L HA 0.111 4.451 4.340 0.000 0.000 0.211 20 L C 1.271 178.350 176.870 0.347 0.000 1.106 20 L CA 0.880 55.667 54.840 -0.089 0.000 0.793 20 L CB -0.373 41.430 42.059 -0.427 0.000 0.927 20 L HN 0.232 nan 8.230 nan 0.000 0.446 21 D N 0.074 120.603 120.400 0.214 0.000 2.340 21 D HA 0.105 4.745 4.640 0.000 0.000 0.217 21 D C 0.440 176.890 176.300 0.251 0.000 1.081 21 D CA -0.078 54.085 54.000 0.272 0.000 0.842 21 D CB 0.244 41.163 40.800 0.198 0.000 0.934 21 D HN -0.002 nan 8.370 nan 0.000 0.511 22 L N 1.582 122.944 121.223 0.231 0.000 2.559 22 L HA 0.008 4.348 4.340 0.000 0.000 0.274 22 L C -0.207 176.903 176.870 0.399 0.000 1.205 22 L CA -0.053 54.942 54.840 0.258 0.000 0.907 22 L CB 0.268 42.440 42.059 0.189 0.000 1.153 22 L HN -0.063 nan 8.230 nan 0.000 0.490 23 L N 6.371 127.769 121.223 0.292 0.000 2.331 23 L HA 0.226 4.566 4.340 0.000 0.000 0.278 23 L C -0.847 176.162 176.870 0.232 0.000 1.106 23 L CA 0.042 55.024 54.840 0.237 0.000 0.824 23 L CB 0.619 42.768 42.059 0.150 0.000 1.142 23 L HN 0.584 nan 8.230 nan 0.000 0.443 24 Y N 4.020 124.280 120.300 -0.067 0.000 2.402 24 Y HA 0.392 4.942 4.550 -0.000 0.000 0.333 24 Y C -0.076 175.765 175.900 -0.098 0.000 1.076 24 Y CA 0.157 58.102 58.100 -0.258 0.000 1.299 24 Y CB 0.707 38.773 38.460 -0.655 0.000 1.197 24 Y HN 0.702 nan 8.280 nan 0.000 0.517 25 T N 7.111 121.307 114.554 -0.596 0.000 2.847 25 T HA 0.221 4.571 4.350 0.000 0.000 0.291 25 T C -1.212 173.084 174.700 -0.673 0.000 0.998 25 T CA -0.701 61.108 62.100 -0.485 0.000 0.967 25 T CB 0.663 69.414 68.868 -0.194 0.000 0.954 25 T HN 0.829 nan 8.240 nan 0.000 0.441 26 Q N 5.191 124.640 119.800 -0.586 0.000 2.294 26 Q HA 0.402 4.742 4.340 0.000 0.000 0.257 26 Q C -2.113 173.781 176.000 -0.176 0.000 0.955 26 Q CA -1.842 53.742 55.803 -0.366 0.000 0.936 26 Q CB 0.758 29.407 28.738 -0.148 0.000 1.188 26 Q HN 0.465 nan 8.270 nan 0.000 0.420 27 P HA -0.036 nan 4.420 nan 0.000 0.266 27 P C 0.306 177.574 177.300 -0.055 0.000 1.195 27 P CA 0.068 63.126 63.100 -0.069 0.000 0.768 27 P CB 0.744 32.419 31.700 -0.041 0.000 0.838 28 T N -2.493 112.032 114.554 -0.048 0.000 3.072 28 T HA -0.112 4.238 4.350 0.000 0.000 0.266 28 T C 1.427 176.103 174.700 -0.041 0.000 1.127 28 T CA 1.032 63.105 62.100 -0.045 0.000 1.107 28 T CB -0.766 68.078 68.868 -0.039 0.000 0.910 28 T HN 0.422 nan 8.240 nan 0.000 0.513 29 S N 0.321 116.003 115.700 -0.031 0.000 2.522 29 S HA 0.086 4.556 4.470 0.000 0.000 0.227 29 S C 0.755 175.344 174.600 -0.019 0.000 0.986 29 S CA -0.308 57.879 58.200 -0.022 0.000 0.929 29 S CB -0.384 62.810 63.200 -0.010 0.000 0.769 29 S HN 0.642 nan 8.310 nan 0.000 0.529 30 Q N 1.888 121.675 119.800 -0.021 0.000 2.368 30 Q HA 0.339 4.679 4.340 0.000 0.000 0.263 30 Q C -1.959 174.004 176.000 -0.063 0.000 1.009 30 Q CA -2.312 53.488 55.803 -0.005 0.000 0.818 30 Q CB 1.880 30.639 28.738 0.036 0.000 1.239 30 Q HN 0.215 nan 8.270 nan 0.000 0.464 31 P HA -0.078 nan 4.420 nan 0.000 0.225 31 P C -0.418 176.555 177.300 -0.546 0.000 1.156 31 P CA 0.929 63.788 63.100 -0.401 0.000 0.787 31 P CB 0.386 31.724 31.700 -0.604 0.000 0.802 32 F N 1.156 121.125 119.950 0.032 0.000 2.538 32 F HA 0.477 5.004 4.527 -0.000 0.000 0.325 32 F C -1.930 173.912 175.800 0.069 0.000 1.066 32 F CA -3.101 54.922 58.000 0.038 0.000 0.946 32 F CB 0.605 39.622 39.000 0.028 0.000 1.199 32 F HN -0.320 nan 8.300 nan 0.000 0.473 33 P HA -0.014 nan 4.420 nan 0.000 0.268 33 P C -0.937 176.486 177.300 0.206 0.000 1.204 33 P CA -0.046 63.196 63.100 0.235 0.000 0.768 33 P CB 0.612 32.365 31.700 0.090 0.000 0.842 34 N N 2.985 121.840 118.700 0.257 0.000 2.816 34 N HA 0.097 4.837 4.740 0.000 0.000 0.236 34 N C 0.879 176.511 175.510 0.203 0.000 1.076 34 N CA -0.335 52.837 53.050 0.202 0.000 0.902 34 N CB 0.207 38.815 38.487 0.201 0.000 1.149 34 N HN -0.075 nan 8.380 nan 0.000 0.506 35 V N 2.257 122.235 119.914 0.107 0.000 2.427 35 V HA -0.163 3.957 4.120 0.000 0.000 0.248 35 V C 2.203 178.386 176.094 0.147 0.000 1.051 35 V CA 1.637 63.990 62.300 0.088 0.000 1.048 35 V CB -0.457 31.379 31.823 0.022 0.000 0.666 35 V HN 0.659 nan 8.190 nan 0.000 0.456 36 E N 1.016 121.284 120.200 0.112 0.000 2.077 36 E HA -0.235 4.116 4.350 0.000 0.000 0.193 36 E C 2.330 179.002 176.600 0.120 0.000 0.989 36 E CA 1.664 58.121 56.400 0.096 0.000 0.800 36 E CB -0.150 29.591 29.700 0.069 0.000 0.746 36 E HN 0.723 nan 8.360 nan 0.000 0.452 37 S N -0.720 115.072 115.700 0.153 0.000 2.423 37 S HA -0.180 4.290 4.470 0.000 0.000 0.231 37 S C 1.941 176.664 174.600 0.206 0.000 1.014 37 S CA 0.842 59.134 58.200 0.153 0.000 0.965 37 S CB -0.432 62.857 63.200 0.148 0.000 0.785 37 S HN 0.514 nan 8.310 nan 0.000 0.495 38 Y N 2.265 122.657 120.300 0.152 0.000 2.201 38 Y HA 0.359 4.910 4.550 0.002 0.000 0.292 38 Y C 2.613 178.588 175.900 0.125 0.000 1.119 38 Y CA 0.689 58.897 58.100 0.181 0.000 1.127 38 Y CB -0.978 37.655 38.460 0.288 0.000 1.019 38 Y HN 0.278 nan 8.280 nan 0.000 0.514 39 A N -0.210 122.635 122.820 0.042 0.000 1.940 39 A HA -0.209 4.111 4.320 0.000 0.000 0.219 39 A C 2.176 179.718 177.584 -0.070 0.000 1.176 39 A CA 2.450 54.443 52.037 -0.073 0.000 0.631 39 A CB -1.610 17.418 19.000 0.047 0.000 0.814 39 A HN 0.622 nan 8.150 nan 0.000 0.446 40 T N -2.534 112.014 114.554 -0.010 0.000 3.072 40 T HA -0.075 4.275 4.350 0.000 0.000 0.266 40 T C 1.512 176.206 174.700 -0.011 0.000 1.127 40 T CA 1.331 63.435 62.100 0.007 0.000 1.107 40 T CB -0.273 68.614 68.868 0.032 0.000 0.910 40 T HN 0.639 nan 8.240 nan 0.000 0.513 41 Q N 0.256 120.021 119.800 -0.059 0.000 2.424 41 Q HA 0.316 4.656 4.340 0.000 0.000 0.204 41 Q C 0.179 176.125 176.000 -0.090 0.000 0.933 41 Q CA -0.008 55.759 55.803 -0.060 0.000 0.929 41 Q CB -0.020 28.684 28.738 -0.057 0.000 1.037 41 Q HN 0.539 nan 8.270 nan 0.000 0.511 42 L N 1.001 122.150 121.223 -0.123 0.000 2.410 42 L HA 0.182 4.522 4.340 0.000 0.000 0.273 42 L C 0.989 177.853 176.870 -0.010 0.000 1.144 42 L CA 0.113 54.902 54.840 -0.084 0.000 0.863 42 L CB 0.277 42.319 42.059 -0.028 0.000 1.140 42 L HN 0.306 nan 8.230 nan 0.000 0.463 43 G N 2.180 110.923 108.800 -0.096 0.000 2.323 43 G HA2 -0.333 3.627 3.960 0.000 0.000 0.292 43 G HA3 -0.333 3.627 3.960 0.000 0.000 0.292 43 G C 1.022 175.950 174.900 0.047 0.000 1.040 43 G CA 0.620 45.688 45.100 -0.053 0.000 0.942 43 G HN 0.862 nan 8.290 nan 0.000 0.506 44 S N -1.023 114.693 115.700 0.027 0.000 2.442 44 S HA -0.119 4.351 4.470 0.000 0.000 0.236 44 S C 1.660 176.305 174.600 0.075 0.000 1.007 44 S CA 1.478 59.706 58.200 0.046 0.000 0.965 44 S CB -0.244 62.973 63.200 0.029 0.000 0.773 44 S HN 0.644 nan 8.310 nan 0.000 0.504 45 N N 0.859 119.634 118.700 0.124 0.000 2.515 45 N HA 0.237 4.977 4.740 0.000 0.000 0.185 45 N C -0.180 175.386 175.510 0.094 0.000 1.109 45 N CA 0.051 53.188 53.050 0.146 0.000 0.903 45 N CB -0.315 38.333 38.487 0.269 0.000 0.969 45 N HN 0.417 nan 8.380 nan 0.000 0.450 46 L N 1.468 122.733 121.223 0.070 0.000 2.456 46 L HA 0.069 4.409 4.340 0.000 0.000 0.272 46 L C 0.600 177.472 176.870 0.004 0.000 1.189 46 L CA 0.073 54.918 54.840 0.009 0.000 0.846 46 L CB 0.523 42.570 42.059 -0.021 0.000 1.111 46 L HN 0.060 nan 8.230 nan 0.000 0.475 47 K N 2.163 122.552 120.400 -0.018 0.000 2.295 47 K HA 0.072 4.392 4.320 0.000 0.000 0.270 47 K C 0.860 177.457 176.600 -0.005 0.000 1.011 47 K CA -0.361 55.918 56.287 -0.014 0.000 0.953 47 K CB 0.987 33.469 32.500 -0.029 0.000 0.956 47 K HN 0.402 nan 8.250 nan 0.000 0.477 48 R N 1.009 121.512 120.500 0.004 0.000 2.103 48 R HA -0.163 4.177 4.340 0.000 0.000 0.242 48 R C 1.472 177.776 176.300 0.007 0.000 1.142 48 R CA 2.263 58.370 56.100 0.011 0.000 0.960 48 R CB -0.033 30.274 30.300 0.012 0.000 0.858 48 R HN 0.673 nan 8.270 nan 0.000 0.439 49 S N -0.540 115.158 115.700 -0.003 0.000 2.561 49 S HA 0.147 4.617 4.470 0.000 0.000 0.245 49 S C 0.032 174.621 174.600 -0.017 0.000 1.001 49 S CA -0.317 57.880 58.200 -0.006 0.000 1.002 49 S CB 0.131 63.327 63.200 -0.007 0.000 0.805 49 S HN 0.268 nan 8.310 nan 0.000 0.458 50 S N 1.340 117.025 115.700 -0.025 0.000 2.573 50 S HA 0.585 5.056 4.470 0.000 0.000 0.277 50 S C 0.341 174.918 174.600 -0.038 0.000 1.346 50 S CA -0.362 57.812 58.200 -0.044 0.000 1.034 50 S CB 0.603 63.764 63.200 -0.066 0.000 0.879 50 S HN 0.784 nan 8.310 nan 0.000 0.528 51 A N 2.723 125.516 122.820 -0.045 0.000 2.302 51 A HA 0.629 4.949 4.320 0.000 0.000 0.295 51 A C -0.093 177.461 177.584 -0.050 0.000 1.235 51 A CA -0.761 51.255 52.037 -0.035 0.000 0.876 51 A CB -0.456 18.524 19.000 -0.033 0.000 1.133 51 A HN 0.816 nan 8.150 nan 0.000 0.533 52 I N 3.098 123.647 120.570 -0.035 0.000 2.509 52 I HA 0.464 4.634 4.170 0.000 0.000 0.293 52 I C -0.741 175.375 176.117 -0.002 0.000 1.020 52 I CA -0.403 60.867 61.300 -0.051 0.000 1.088 52 I CB 1.977 39.935 38.000 -0.069 0.000 1.267 52 I HN 0.494 nan 8.210 nan 0.000 0.430 53 I N 6.230 126.802 120.570 0.002 0.000 2.499 53 I HA 0.441 4.611 4.170 0.000 0.000 0.288 53 I C -0.921 175.239 176.117 0.072 0.000 1.048 53 I CA -0.866 60.456 61.300 0.037 0.000 1.062 53 I CB 2.272 40.286 38.000 0.023 0.000 1.238 53 I HN 0.126 nan 8.210 nan 0.000 0.426 54 V N 5.670 125.645 119.914 0.101 0.000 2.407 54 V HA 0.358 4.478 4.120 0.000 0.000 0.291 54 V C 0.097 176.250 176.094 0.100 0.000 1.018 54 V CA -0.725 61.658 62.300 0.140 0.000 0.842 54 V CB 1.310 33.240 31.823 0.178 0.000 0.996 54 V HN 0.880 nan 8.190 nan 0.000 0.426 55 N N 4.142 122.892 118.700 0.084 0.000 2.727 55 N HA -0.222 4.518 4.740 0.000 0.000 0.249 55 N C 1.232 176.784 175.510 0.069 0.000 1.048 55 N CA 1.537 54.628 53.050 0.069 0.000 0.714 55 N CB -0.985 37.548 38.487 0.076 0.000 0.959 55 N HN 1.536 nan 8.380 nan 0.000 0.544 56 G N -1.229 107.606 108.800 0.058 0.000 2.205 56 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 56 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 56 G C -0.049 174.878 174.900 0.046 0.000 0.980 56 G CA 0.625 45.755 45.100 0.048 0.000 0.632 56 G HN 0.514 nan 8.290 nan 0.000 0.533 57 Q N 1.651 121.483 119.800 0.053 0.000 2.398 57 Q HA 0.470 4.810 4.340 0.000 0.000 0.251 57 Q C -2.245 173.785 176.000 0.051 0.000 0.999 57 Q CA -1.835 53.998 55.803 0.050 0.000 0.874 57 Q CB 2.176 30.947 28.738 0.054 0.000 1.215 57 Q HN 0.295 nan 8.270 nan 0.000 0.470 58 P HA 0.006 nan 4.420 nan 0.000 0.268 58 P C -0.485 176.841 177.300 0.044 0.000 1.205 58 P CA 0.148 63.270 63.100 0.036 0.000 0.771 58 P CB 0.888 32.602 31.700 0.025 0.000 0.858 59 I N 3.443 124.043 120.570 0.051 0.000 2.416 59 I HA 0.185 4.355 4.170 0.000 0.000 0.288 59 I C 0.794 176.934 176.117 0.039 0.000 1.051 59 I CA -0.355 60.979 61.300 0.057 0.000 1.375 59 I CB 0.207 38.256 38.000 0.082 0.000 1.407 59 I HN 0.135 nan 8.210 nan 0.000 0.516 60 I N 8.596 129.186 120.570 0.034 0.000 2.336 60 I HA 0.289 4.459 4.170 0.000 0.000 0.292 60 I C -2.028 174.104 176.117 0.025 0.000 0.991 60 I CA -2.031 59.284 61.300 0.025 0.000 1.227 60 I CB 1.168 39.181 38.000 0.022 0.000 1.366 60 I HN 0.318 nan 8.210 nan 0.000 0.466 61 P HA 0.066 nan 4.420 nan 0.000 0.268 61 P C -0.635 176.675 177.300 0.018 0.000 1.205 61 P CA -0.199 62.913 63.100 0.020 0.000 0.771 61 P CB 0.701 32.410 31.700 0.015 0.000 0.858 62 S N 2.166 117.877 115.700 0.019 0.000 2.664 62 S HA 0.551 5.021 4.470 0.000 0.000 0.304 62 S C -1.809 172.799 174.600 0.013 0.000 1.099 62 S CA -1.503 56.706 58.200 0.015 0.000 1.003 62 S CB 1.014 64.224 63.200 0.016 0.000 1.092 62 S HN 0.118 nan 8.310 nan 0.000 0.525 63 P HA -0.122 nan 4.420 nan 0.000 0.217 63 P C 1.277 178.583 177.300 0.010 0.000 1.151 63 P CA 1.252 64.358 63.100 0.009 0.000 0.849 63 P CB 0.147 31.852 31.700 0.008 0.000 0.787 64 Q N -0.708 119.098 119.800 0.011 0.000 2.339 64 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 64 Q C -0.011 175.998 176.000 0.015 0.000 0.925 64 Q CA 0.752 56.562 55.803 0.012 0.000 0.898 64 Q CB 0.381 29.125 28.738 0.010 0.000 1.013 64 Q HN 0.275 nan 8.270 nan 0.000 0.504 65 E N 1.292 121.503 120.200 0.018 0.000 2.241 65 E HA 0.209 4.559 4.350 0.000 0.000 0.263 65 E C -1.341 175.275 176.600 0.027 0.000 0.882 65 E CA -0.586 55.828 56.400 0.023 0.000 0.769 65 E CB 1.348 31.063 29.700 0.025 0.000 1.185 65 E HN 0.241 nan 8.360 nan 0.000 0.415 66 D N 0.493 120.910 120.400 0.029 0.000 2.398 66 D HA 0.038 4.678 4.640 0.000 0.000 0.247 66 D C 0.667 176.992 176.300 0.043 0.000 1.227 66 D CA -0.503 53.515 54.000 0.030 0.000 0.980 66 D CB 0.535 41.350 40.800 0.025 0.000 1.106 66 D HN 0.299 nan 8.370 nan 0.000 0.493 67 C N -0.923 118.402 119.300 0.041 0.000 2.440 67 C HA -0.077 4.383 4.460 0.000 0.000 0.278 67 C C 2.390 177.435 174.990 0.092 0.000 1.295 67 C CA 0.870 59.923 59.018 0.058 0.000 1.738 67 C CB -1.114 26.646 27.740 0.035 0.000 1.987 67 C HN 0.789 nan 8.230 nan 0.000 0.492 68 K N 0.559 121.003 120.400 0.074 0.000 2.026 68 K HA -0.189 4.131 4.320 0.000 0.000 0.208 68 K C 1.970 178.659 176.600 0.148 0.000 1.048 68 K CA 1.371 57.721 56.287 0.107 0.000 0.929 68 K CB -0.344 32.195 32.500 0.065 0.000 0.713 68 K HN 0.327 nan 8.250 nan 0.000 0.439 69 L N 1.773 123.053 121.223 0.095 0.000 2.017 69 L HA -0.171 4.169 4.340 0.000 0.000 0.208 69 L C 2.152 179.068 176.870 0.078 0.000 1.073 69 L CA 1.716 56.602 54.840 0.077 0.000 0.745 69 L CB -0.608 41.481 42.059 0.050 0.000 0.894 69 L HN 0.283 nan 8.230 nan 0.000 0.432 70 Q N -1.517 118.333 119.800 0.084 0.000 2.096 70 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 70 Q C 2.197 178.253 176.000 0.093 0.000 0.982 70 Q CA 2.084 57.931 55.803 0.074 0.000 0.850 70 Q CB -0.417 28.366 28.738 0.074 0.000 0.901 70 Q HN 0.575 nan 8.270 nan 0.000 0.422 71 F N 1.576 121.542 119.950 0.026 0.000 2.134 71 F HA -0.224 4.307 4.527 0.006 0.000 0.299 71 F C 2.121 177.962 175.800 0.068 0.000 1.097 71 F CA 1.642 59.662 58.000 0.033 0.000 1.264 71 F CB -0.065 38.934 39.000 -0.003 0.000 1.001 71 F HN 0.010 nan 8.300 nan 0.000 0.479 72 Q N 0.185 119.981 119.800 -0.007 0.000 2.124 72 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 72 Q C 2.164 178.105 176.000 -0.097 0.000 0.977 72 Q CA 1.768 57.527 55.803 -0.074 0.000 0.850 72 Q CB -0.166 28.599 28.738 0.046 0.000 0.901 72 Q HN 0.444 nan 8.270 nan 0.000 0.429 73 K N 0.474 120.840 120.400 -0.056 0.000 2.148 73 K HA -0.113 4.207 4.320 0.000 0.000 0.204 73 K C 1.928 178.479 176.600 -0.082 0.000 1.050 73 K CA 0.926 57.185 56.287 -0.046 0.000 0.942 73 K CB 0.080 32.569 32.500 -0.017 0.000 0.724 73 K HN 0.063 nan 8.250 nan 0.000 0.446 74 K N 0.011 120.337 120.400 -0.122 0.000 2.031 74 K HA -0.128 4.192 4.320 0.000 0.000 0.205 74 K C 1.860 178.356 176.600 -0.172 0.000 1.049 74 K CA 1.056 57.266 56.287 -0.128 0.000 0.939 74 K CB -0.108 32.330 32.500 -0.103 0.000 0.717 74 K HN 0.315 nan 8.250 nan 0.000 0.438 75 W N 1.629 122.615 121.300 -0.523 0.000 2.402 75 W HA -0.171 4.490 4.660 0.002 0.000 0.286 75 W C 1.636 178.028 176.519 -0.212 0.000 1.221 75 W CA 0.713 57.775 57.345 -0.473 0.000 1.257 75 W CB -0.034 28.937 29.460 -0.815 0.000 1.120 75 W HN 0.067 nan 8.180 nan 0.000 0.551 76 L N 1.787 122.936 121.223 -0.123 0.000 2.127 76 L HA -0.251 4.090 4.340 0.000 0.000 0.211 76 L C 2.275 179.068 176.870 -0.128 0.000 1.089 76 L CA 1.956 56.757 54.840 -0.065 0.000 0.757 76 L CB -0.809 41.249 42.059 -0.002 0.000 0.899 76 L HN -0.102 nan 8.230 nan 0.000 0.434 77 Q N -0.086 119.611 119.800 -0.172 0.000 2.472 77 Q HA 0.052 4.392 4.340 0.000 0.000 0.208 77 Q C 0.833 176.694 176.000 -0.231 0.000 0.958 77 Q CA 0.783 56.487 55.803 -0.165 0.000 0.932 77 Q CB -1.020 27.640 28.738 -0.130 0.000 1.007 77 Q HN 0.709 nan 8.270 nan 0.000 0.508 78 T N -0.364 113.967 114.554 -0.371 0.000 2.898 78 T HA 0.334 4.684 4.350 0.000 0.000 0.301 78 T C -2.442 172.108 174.700 -0.250 0.000 1.049 78 T CA -1.682 60.160 62.100 -0.429 0.000 1.095 78 T CB 0.975 69.386 68.868 -0.763 0.000 0.976 78 T HN -0.135 nan 8.240 nan 0.000 0.539 79 P HA 0.190 nan 4.420 nan 0.000 0.271 79 P C -0.026 177.350 177.300 0.126 0.000 1.233 79 P CA -0.869 62.229 63.100 -0.004 0.000 0.789 79 P CB 0.207 31.932 31.700 0.041 0.000 0.951 80 L N 1.383 122.686 121.223 0.133 0.000 2.543 80 L HA 0.134 4.474 4.340 0.000 0.000 0.285 80 L C 0.186 177.271 176.870 0.358 0.000 1.236 80 L CA 1.012 55.986 54.840 0.223 0.000 0.871 80 L CB -0.454 41.717 42.059 0.187 0.000 1.121 80 L HN 0.507 nan 8.230 nan 0.000 0.501 81 S N 2.440 118.307 115.700 0.277 0.000 2.607 81 S HA 0.764 5.234 4.470 0.000 0.000 0.303 81 S C -0.357 174.209 174.600 -0.057 0.000 1.086 81 S CA -0.590 57.594 58.200 -0.027 0.000 0.995 81 S CB 1.655 64.830 63.200 -0.042 0.000 1.084 81 S HN 0.779 nan 8.310 nan 0.000 0.507 82 S N 0.725 116.153 115.700 -0.454 0.000 2.775 82 S HA 0.416 4.886 4.470 0.000 0.000 0.277 82 S C -1.627 172.816 174.600 -0.262 0.000 1.156 82 S CA -0.580 57.357 58.200 -0.438 0.000 1.081 82 S CB -0.090 62.465 63.200 -1.076 0.000 1.054 82 S HN 0.773 nan 8.310 nan 0.000 0.482 83 H N 2.297 121.340 119.070 -0.045 0.000 2.487 83 H HA 0.487 5.042 4.556 -0.001 0.000 0.333 83 H C 0.075 175.415 175.328 0.019 0.000 1.114 83 H CA -0.243 55.835 56.048 0.050 0.000 1.310 83 H CB 1.117 30.928 29.762 0.082 0.000 1.462 83 H HN 0.566 nan 8.280 nan 0.000 0.516 84 Q N 3.152 123.024 119.800 0.119 0.000 2.327 84 Q HA 0.266 4.607 4.340 0.000 0.000 0.270 84 Q C -1.293 174.713 176.000 0.010 0.000 1.022 84 Q CA -1.225 54.581 55.803 0.005 0.000 0.773 84 Q CB 1.227 29.888 28.738 -0.128 0.000 1.251 84 Q HN 0.503 nan 8.270 nan 0.000 0.457 85 L N 4.252 125.476 121.223 0.003 0.000 2.455 85 L HA 0.151 4.491 4.340 0.000 0.000 0.272 85 L C 0.731 177.615 176.870 0.024 0.000 1.174 85 L CA 1.280 56.124 54.840 0.007 0.000 0.869 85 L CB 1.000 43.001 42.059 -0.097 0.000 1.130 85 L HN 0.881 nan 8.230 nan 0.000 0.474 86 T N -0.903 113.690 114.554 0.065 0.000 2.955 86 T HA 0.342 4.692 4.350 0.000 0.000 0.251 86 T C 0.351 175.094 174.700 0.072 0.000 1.002 86 T CA 0.382 62.503 62.100 0.035 0.000 0.970 86 T CB -0.100 68.756 68.868 -0.020 0.000 1.091 86 T HN 0.732 nan 8.240 nan 0.000 0.495 87 S N 0.349 116.134 115.700 0.142 0.000 2.552 87 S HA 0.692 5.163 4.470 0.000 0.000 0.272 87 S C -1.608 173.152 174.600 0.268 0.000 1.150 87 S CA -1.161 57.112 58.200 0.123 0.000 0.849 87 S CB 1.566 64.805 63.200 0.065 0.000 1.113 87 S HN 0.812 nan 8.310 nan 0.000 0.458 88 Y N -0.891 119.465 120.300 0.092 0.000 2.656 88 Y HA 0.833 5.382 4.550 -0.002 0.000 0.334 88 Y C -1.900 174.068 175.900 0.114 0.000 1.179 88 Y CA -0.916 57.264 58.100 0.133 0.000 1.050 88 Y CB 0.814 39.334 38.460 0.100 0.000 1.308 88 Y HN 0.969 nan 8.280 nan 0.000 0.456 89 D N -0.175 120.389 120.400 0.274 0.000 2.837 89 D HA 0.658 5.298 4.640 0.000 0.000 0.220 89 D C -0.935 175.478 176.300 0.188 0.000 1.236 89 D CA -0.673 53.400 54.000 0.120 0.000 0.838 89 D CB 2.041 42.874 40.800 0.054 0.000 1.647 89 D HN 1.082 nan 8.370 nan 0.000 0.486 90 G N 0.062 108.879 108.800 0.027 0.000 2.660 90 G HA2 0.617 4.577 3.960 0.000 0.000 0.294 90 G HA3 0.617 4.577 3.960 0.000 0.000 0.294 90 G C -1.625 173.142 174.900 -0.221 0.000 1.369 90 G CA -0.691 44.448 45.100 0.066 0.000 0.912 90 G HN 0.511 nan 8.290 nan 0.000 0.479 91 H N 0.132 119.295 119.070 0.156 0.000 2.954 91 H HA 0.290 4.844 4.556 -0.002 0.000 0.361 91 H C -0.797 174.620 175.328 0.148 0.000 1.122 91 H CA -0.529 55.578 56.048 0.099 0.000 1.217 91 H CB 2.422 32.232 29.762 0.079 0.000 1.776 91 H HN 0.533 nan 8.280 nan 0.000 0.533 92 L N 3.516 124.869 121.223 0.218 0.000 2.453 92 L HA 0.100 4.440 4.340 0.000 0.000 0.272 92 L C -0.295 176.666 176.870 0.152 0.000 1.182 92 L CA -0.221 54.735 54.840 0.193 0.000 0.858 92 L CB 0.158 42.281 42.059 0.107 0.000 1.120 92 L HN 0.423 nan 8.230 nan 0.000 0.474 93 I N 6.569 127.211 120.570 0.121 0.000 2.291 93 I HA 0.267 4.437 4.170 0.000 0.000 0.292 93 I C -2.001 174.142 176.117 0.044 0.000 1.064 93 I CA -2.488 58.851 61.300 0.065 0.000 1.269 93 I CB 0.224 38.251 38.000 0.046 0.000 1.418 93 I HN 0.447 nan 8.210 nan 0.000 0.485 94 P HA 0.088 nan 4.420 nan 0.000 0.260 94 P C 1.002 178.311 177.300 0.014 0.000 1.172 94 P CA 0.822 63.935 63.100 0.021 0.000 0.760 94 P CB 0.521 32.228 31.700 0.012 0.000 0.773 95 G N 2.449 111.257 108.800 0.013 0.000 2.176 95 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 95 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 95 G C 0.817 175.720 174.900 0.005 0.000 0.979 95 G CA 0.616 45.720 45.100 0.007 0.000 0.641 95 G HN 0.652 nan 8.290 nan 0.000 0.530 96 T N -2.595 111.965 114.554 0.009 0.000 3.001 96 T HA 0.455 4.805 4.350 0.000 0.000 0.251 96 T C 2.322 177.022 174.700 0.000 0.000 1.040 96 T CA 1.540 63.641 62.100 0.002 0.000 0.985 96 T CB 0.457 69.325 68.868 0.000 0.000 1.011 96 T HN 2.126 nan 8.240 nan 0.000 0.509 97 G N 1.999 110.807 108.800 0.013 0.000 2.203 97 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 97 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 97 G C 0.206 175.114 174.900 0.013 0.000 1.012 97 G CA 0.790 45.898 45.100 0.015 0.000 0.749 97 G HN 1.326 nan 8.290 nan 0.000 0.512 98 T N -1.908 112.656 114.554 0.018 0.000 2.906 98 T HA 0.788 5.138 4.350 0.000 0.000 0.295 98 T C -0.316 174.433 174.700 0.081 0.000 1.075 98 T CA -0.551 61.532 62.100 -0.027 0.000 1.005 98 T CB 2.392 71.204 68.868 -0.094 0.000 1.136 98 T HN 1.336 nan 8.240 nan 0.000 0.498 99 F N -0.056 119.874 119.950 -0.034 0.000 2.538 99 F HA 0.852 5.385 4.527 0.009 0.000 0.325 99 F C -1.031 174.777 175.800 0.013 0.000 1.066 99 F CA -1.595 56.404 58.000 -0.001 0.000 0.946 99 F CB 1.137 40.134 39.000 -0.005 0.000 1.199 99 F HN 0.420 nan 8.300 nan 0.000 0.473 100 V N 3.221 123.247 119.914 0.187 0.000 2.439 100 V HA 0.540 4.660 4.120 0.000 0.000 0.282 100 V C -0.368 175.892 176.094 0.276 0.000 1.039 100 V CA -0.670 61.709 62.300 0.131 0.000 0.913 100 V CB 1.334 33.236 31.823 0.132 0.000 0.983 100 V HN 0.737 nan 8.190 nan 0.000 0.460 101 V N 4.455 124.507 119.914 0.231 0.000 2.531 101 V HA 0.420 4.540 4.120 0.000 0.000 0.301 101 V C -0.416 175.843 176.094 0.274 0.000 1.034 101 V CA -0.697 61.797 62.300 0.322 0.000 0.865 101 V CB 1.714 33.779 31.823 0.403 0.000 0.995 101 V HN 0.927 nan 8.190 nan 0.000 0.424 102 H N 5.560 124.750 119.070 0.200 0.000 2.459 102 H HA 0.672 5.224 4.556 -0.006 0.000 0.332 102 H C -1.606 173.873 175.328 0.252 0.000 1.094 102 H CA -0.494 55.630 56.048 0.127 0.000 1.224 102 H CB 1.766 31.578 29.762 0.083 0.000 1.449 102 H HN 0.623 nan 8.280 nan 0.000 0.484 103 F N 1.463 121.099 119.950 -0.524 0.000 2.626 103 F HA 0.646 5.179 4.527 0.010 0.000 0.311 103 F C -1.469 174.077 175.800 -0.423 0.000 1.088 103 F CA -0.892 56.914 58.000 -0.324 0.000 0.949 103 F CB 1.475 40.442 39.000 -0.055 0.000 1.322 103 F HN 0.276 nan 8.300 nan 0.000 0.461 104 S N 1.095 116.832 115.700 0.062 0.000 2.536 104 S HA 0.971 5.441 4.470 0.000 0.000 0.298 104 S C -0.784 173.952 174.600 0.226 0.000 1.083 104 S CA -0.371 57.856 58.200 0.046 0.000 0.995 104 S CB 1.617 64.854 63.200 0.063 0.000 1.058 104 S HN 1.128 nan 8.310 nan 0.000 0.488 105 A N 2.072 125.002 122.820 0.185 0.000 2.593 105 A HA 0.797 5.117 4.320 0.000 0.000 0.290 105 A C -1.510 176.142 177.584 0.114 0.000 1.126 105 A CA -1.056 51.093 52.037 0.187 0.000 0.695 105 A CB 1.296 20.506 19.000 0.351 0.000 1.290 105 A HN 0.755 nan 8.150 nan 0.000 0.414 106 K N 0.124 120.524 120.400 0.001 0.000 2.203 106 K HA 0.813 5.133 4.320 0.000 0.000 0.251 106 K C -1.324 175.374 176.600 0.165 0.000 0.944 106 K CA -0.702 55.581 56.287 -0.008 0.000 0.829 106 K CB 2.141 34.350 32.500 -0.486 0.000 1.125 106 K HN 0.696 nan 8.250 nan 0.000 0.430 107 V N 2.487 122.609 119.914 0.345 0.000 2.841 107 V HA 0.571 4.691 4.120 0.000 0.000 0.310 107 V C -1.370 174.776 176.094 0.087 0.000 1.090 107 V CA -0.726 61.599 62.300 0.042 0.000 0.930 107 V CB 1.981 33.540 31.823 -0.440 0.000 1.014 107 V HN 1.010 nan 8.190 nan 0.000 0.425 108 R N 4.126 124.427 120.500 -0.332 0.000 2.888 108 R HA 0.757 5.097 4.340 0.000 0.000 0.264 108 R C -1.920 174.053 176.300 -0.544 0.000 1.045 108 R CA -0.683 55.208 56.100 -0.348 0.000 0.962 108 R CB 1.961 31.960 30.300 -0.502 0.000 1.210 108 R HN 0.448 nan 8.270 nan 0.000 0.479 109 F N -0.539 119.495 119.950 0.141 0.000 2.588 109 F HA 0.235 4.760 4.527 -0.004 0.000 0.314 109 F C -0.151 175.814 175.800 0.275 0.000 1.069 109 F CA -0.992 57.137 58.000 0.214 0.000 0.931 109 F CB 1.879 40.873 39.000 -0.012 0.000 1.260 109 F HN 0.542 nan 8.300 nan 0.000 0.465 110 D N 1.543 122.144 120.400 0.335 0.000 2.450 110 D HA 0.042 4.682 4.640 0.000 0.000 0.247 110 D C 0.297 176.599 176.300 0.003 0.000 1.162 110 D CA 0.434 54.406 54.000 -0.047 0.000 0.879 110 D CB 0.895 41.599 40.800 -0.159 0.000 1.163 110 D HN 0.386 nan 8.370 nan 0.000 0.472 111 Q N 1.944 121.715 119.800 -0.047 0.000 2.219 111 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 111 Q C 1.670 177.632 176.000 -0.064 0.000 0.854 111 Q CA 0.037 55.825 55.803 -0.026 0.000 0.960 111 Q CB 0.262 28.997 28.738 -0.005 0.000 1.116 111 Q HN 0.607 nan 8.270 nan 0.000 0.500 112 S N -0.111 115.525 115.700 -0.105 0.000 2.400 112 S HA -0.068 4.402 4.470 0.000 0.000 0.232 112 S C 1.637 176.192 174.600 -0.075 0.000 1.025 112 S CA 1.366 59.504 58.200 -0.103 0.000 0.993 112 S CB -0.153 62.967 63.200 -0.135 0.000 0.808 112 S HN 0.497 nan 8.310 nan 0.000 0.478 113 G N 0.724 109.483 108.800 -0.069 0.000 2.201 113 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 113 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 113 G C 0.135 174.997 174.900 -0.064 0.000 0.994 113 G CA -0.147 44.917 45.100 -0.060 0.000 0.644 113 G HN 0.593 nan 8.290 nan 0.000 0.508 114 R N 1.137 121.592 120.500 -0.074 0.000 2.441 114 R HA 0.447 4.787 4.340 0.000 0.000 0.284 114 R C 0.794 177.047 176.300 -0.079 0.000 1.070 114 R CA -0.017 56.037 56.100 -0.076 0.000 1.047 114 R CB 0.534 30.786 30.300 -0.079 0.000 1.016 114 R HN 0.551 nan 8.270 nan 0.000 0.477 115 N N 1.122 119.770 118.700 -0.086 0.000 2.374 115 N HA 0.032 4.772 4.740 0.000 0.000 0.284 115 N C 0.427 175.873 175.510 -0.106 0.000 1.280 115 N CA -0.242 52.751 53.050 -0.095 0.000 0.963 115 N CB 0.445 38.869 38.487 -0.105 0.000 1.141 115 N HN 0.372 nan 8.380 nan 0.000 0.565 116 R N -1.218 119.212 120.500 -0.117 0.000 2.236 116 R HA 0.219 4.559 4.340 0.000 0.000 0.208 116 R C 0.923 177.028 176.300 -0.326 0.000 1.036 116 R CA 0.557 56.578 56.100 -0.132 0.000 1.001 116 R CB -0.393 29.902 30.300 -0.008 0.000 0.896 116 R HN 0.487 nan 8.270 nan 0.000 0.464 117 L N -0.572 120.417 121.223 -0.391 0.000 2.611 117 L HA 0.258 4.598 4.340 0.000 0.000 0.229 117 L C 0.915 177.643 176.870 -0.236 0.000 1.137 117 L CA 0.174 54.661 54.840 -0.589 0.000 0.901 117 L CB 0.362 42.039 42.059 -0.638 0.000 1.098 117 L HN 0.361 nan 8.230 nan 0.000 0.456 118 G N 0.578 109.297 108.800 -0.134 0.000 2.136 118 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 118 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 118 G C -0.030 174.830 174.900 -0.066 0.000 0.989 118 G CA -0.126 44.934 45.100 -0.066 0.000 0.682 118 G HN 0.485 nan 8.290 nan 0.000 0.522 119 E N 0.232 120.381 120.200 -0.086 0.000 2.204 119 E HA 0.671 5.021 4.350 0.000 0.000 0.276 119 E C 0.704 177.266 176.600 -0.064 0.000 0.974 119 E CA -0.218 56.141 56.400 -0.069 0.000 0.815 119 E CB 1.685 31.339 29.700 -0.076 0.000 1.119 119 E HN 0.115 nan 8.360 nan 0.000 0.393 120 S N 1.027 116.696 115.700 -0.051 0.000 2.477 120 S HA 0.607 5.077 4.470 0.000 0.000 0.162 120 S C 0.049 174.622 174.600 -0.045 0.000 0.909 120 S CA 0.331 58.502 58.200 -0.048 0.000 1.147 120 S CB 0.343 63.517 63.200 -0.042 0.000 0.740 120 S HN 0.676 nan 8.310 nan 0.000 0.478 138 P HA 0.212 nan 4.420 nan 0.000 0.271 138 P C -0.484 176.390 177.300 -0.711 0.000 1.216 138 P CA -0.165 62.563 63.100 -0.619 0.000 0.771 138 P CB 1.016 32.123 31.700 -0.989 0.000 0.864 139 I N 3.148 123.379 120.570 -0.564 0.000 2.330 139 I HA 0.235 4.405 4.170 0.000 0.000 0.286 139 I C 0.093 176.012 176.117 -0.330 0.000 1.025 139 I CA -0.635 60.436 61.300 -0.383 0.000 1.197 139 I CB 0.390 38.276 38.000 -0.190 0.000 1.358 139 I HN 0.302 nan 8.210 nan 0.000 0.467 140 W N 5.058 126.312 121.300 -0.076 0.000 2.216 140 W HA 0.451 5.111 4.660 -0.000 0.000 0.326 140 W C 1.111 177.555 176.519 -0.125 0.000 1.319 140 W CA -0.448 56.822 57.345 -0.124 0.000 1.213 140 W CB 0.711 30.047 29.460 -0.206 0.000 1.171 140 W HN 0.515 nan 8.180 nan 0.000 0.557 141 G N 1.088 110.002 108.800 0.190 0.000 2.509 141 G HA2 0.333 4.293 3.960 0.000 0.000 0.269 141 G HA3 0.333 4.293 3.960 0.000 0.000 0.269 141 G C -0.450 174.444 174.900 -0.011 0.000 1.416 141 G CA -0.782 44.377 45.100 0.100 0.000 1.052 141 G HN 0.415 nan 8.290 nan 0.000 0.542 142 S N -0.754 114.970 115.700 0.041 0.000 2.585 142 S HA 0.152 4.622 4.470 0.000 0.000 0.273 142 S C -0.578 174.091 174.600 0.114 0.000 1.339 142 S CA -0.192 58.016 58.200 0.014 0.000 1.028 142 S CB 0.457 63.693 63.200 0.059 0.000 0.906 142 S HN 0.359 nan 8.310 nan 0.000 0.528 143 W N 1.995 123.401 121.300 0.177 0.000 2.251 143 W HA 0.319 4.977 4.660 -0.002 0.000 0.327 143 W C -0.178 176.516 176.519 0.292 0.000 1.361 143 W CA -0.402 57.070 57.345 0.212 0.000 1.234 143 W CB 0.090 29.616 29.460 0.110 0.000 1.212 143 W HN 0.476 nan 8.180 nan 0.000 0.557 144 F N 1.761 121.949 119.950 0.395 0.000 2.399 144 F HA 0.571 5.097 4.527 -0.002 0.000 0.328 144 F C 1.147 177.137 175.800 0.317 0.000 1.084 144 F CA -0.956 57.208 58.000 0.273 0.000 1.053 144 F CB 1.012 40.022 39.000 0.016 0.000 1.209 144 F HN 0.305 nan 8.300 nan 0.000 0.502 145 G N 0.933 110.034 108.800 0.501 0.000 2.367 145 G HA2 0.565 4.525 3.960 0.000 0.000 0.314 145 G HA3 0.565 4.525 3.960 0.000 0.000 0.314 145 G C -1.539 173.598 174.900 0.395 0.000 1.130 145 G CA -0.462 44.853 45.100 0.359 0.000 0.864 145 G HN 0.468 nan 8.290 nan 0.000 0.486 146 V N 1.951 122.024 119.914 0.264 0.000 2.709 146 V HA 0.440 4.560 4.120 0.000 0.000 0.308 146 V C -1.214 174.846 176.094 -0.056 0.000 1.062 146 V CA -0.897 61.478 62.300 0.125 0.000 0.901 146 V CB 2.294 34.168 31.823 0.085 0.000 1.003 146 V HN 0.685 nan 8.190 nan 0.000 0.425 147 D N 1.925 122.218 120.400 -0.177 0.000 2.498 147 D HA 0.741 5.381 4.640 0.000 0.000 0.247 147 D C -1.031 174.983 176.300 -0.477 0.000 1.070 147 D CA -0.057 53.776 54.000 -0.278 0.000 0.842 147 D CB 2.360 43.126 40.800 -0.057 0.000 1.361 147 D HN 0.294 nan 8.370 nan 0.000 0.484 148 V N 3.092 122.540 119.914 -0.776 0.000 2.638 148 V HA 0.466 4.586 4.120 0.000 0.000 0.306 148 V C -0.537 175.221 176.094 -0.560 0.000 1.052 148 V CA -0.930 60.910 62.300 -0.767 0.000 0.885 148 V CB 2.105 33.162 31.823 -1.277 0.000 0.999 148 V HN 0.420 nan 8.190 nan 0.000 0.424 149 N N 4.621 123.172 118.700 -0.249 0.000 2.407 149 N HA 0.674 5.415 4.740 0.000 0.000 0.277 149 N C -1.249 174.201 175.510 -0.100 0.000 0.995 149 N CA -0.349 52.645 53.050 -0.094 0.000 0.903 149 N CB 2.542 41.026 38.487 -0.004 0.000 1.218 149 N HN 0.513 nan 8.380 nan 0.000 0.487 150 L N 1.335 122.519 121.223 -0.065 0.000 2.346 150 L HA 0.618 4.958 4.340 0.000 0.000 0.274 150 L C -0.392 176.408 176.870 -0.117 0.000 1.007 150 L CA -1.154 53.620 54.840 -0.111 0.000 0.818 150 L CB 2.259 44.250 42.059 -0.112 0.000 1.284 150 L HN 0.041 nan 8.230 nan 0.000 0.424 151 V N 3.291 123.106 119.914 -0.164 0.000 2.378 151 V HA 0.515 4.635 4.120 0.000 0.000 0.288 151 V C -0.195 175.707 176.094 -0.319 0.000 1.016 151 V CA -0.549 61.622 62.300 -0.215 0.000 0.840 151 V CB 1.932 33.673 31.823 -0.135 0.000 0.994 151 V HN 0.448 nan 8.190 nan 0.000 0.431 152 V N 2.774 122.344 119.914 -0.575 0.000 2.735 152 V HA 0.476 4.596 4.120 0.000 0.000 0.310 152 V C -0.496 175.221 176.094 -0.629 0.000 1.061 152 V CA -0.979 60.924 62.300 -0.661 0.000 0.913 152 V CB 2.287 33.528 31.823 -0.970 0.000 1.005 152 V HN 0.748 nan 8.190 nan 0.000 0.428 153 D N 1.821 122.010 120.400 -0.351 0.000 2.423 153 D HA 0.076 4.716 4.640 0.000 0.000 0.238 153 D C 1.232 177.479 176.300 -0.088 0.000 1.142 153 D CA 0.238 54.126 54.000 -0.186 0.000 0.884 153 D CB 0.970 41.700 40.800 -0.117 0.000 1.199 153 D HN 0.677 nan 8.370 nan 0.000 0.438 154 E N 0.802 121.033 120.200 0.052 0.000 2.086 154 E HA -0.222 4.128 4.350 0.000 0.000 0.200 154 E C -0.053 176.619 176.600 0.121 0.000 1.012 154 E CA 1.045 57.557 56.400 0.186 0.000 0.812 154 E CB -0.078 29.673 29.700 0.084 0.000 0.743 154 E HN 0.431 nan 8.360 nan 0.000 0.453 155 N N 0.385 119.098 118.700 0.023 0.000 2.605 155 N HA 0.028 4.768 4.740 0.000 0.000 0.258 155 N C 0.060 175.536 175.510 -0.057 0.000 1.156 155 N CA -0.442 52.597 53.050 -0.018 0.000 1.008 155 N CB 1.318 39.793 38.487 -0.021 0.000 1.354 155 N HN -0.099 nan 8.380 nan 0.000 0.509 156 V N 2.378 122.243 119.914 -0.081 0.000 3.608 156 V HA 0.123 4.243 4.120 0.000 0.000 0.269 156 V C 0.877 176.896 176.094 -0.124 0.000 1.245 156 V CA 0.786 62.950 62.300 -0.227 0.000 1.138 156 V CB -0.072 31.578 31.823 -0.288 0.000 0.841 156 V HN 0.659 nan 8.190 nan 0.000 0.451 157 M N -0.183 119.388 119.600 -0.048 0.000 3.179 157 M HA 0.266 4.746 4.480 0.000 0.000 0.267 157 M C 0.992 177.297 176.300 0.009 0.000 1.212 157 M CA 0.492 55.794 55.300 0.003 0.000 1.105 157 M CB 0.117 32.715 32.600 -0.004 0.000 1.211 157 M HN 0.193 nan 8.290 nan 0.000 0.541 158 Q N -0.756 119.051 119.800 0.011 0.000 2.422 158 Q HA 0.071 4.411 4.340 0.000 0.000 0.255 158 Q C 0.249 176.269 176.000 0.033 0.000 0.864 158 Q CA 0.115 55.924 55.803 0.011 0.000 0.968 158 Q CB 0.997 29.730 28.738 -0.009 0.000 1.130 158 Q HN 0.455 nan 8.270 nan 0.000 0.556 159 D N -1.050 119.387 120.400 0.063 0.000 2.911 159 D HA -0.133 4.508 4.640 0.000 0.000 0.199 159 D C 0.412 176.750 176.300 0.064 0.000 1.041 159 D CA 1.152 55.200 54.000 0.079 0.000 1.013 159 D CB -0.817 40.018 40.800 0.059 0.000 1.093 159 D HN 0.442 nan 8.370 nan 0.000 0.431 160 G N 0.007 108.834 108.800 0.045 0.000 2.574 160 G HA2 0.437 4.397 3.960 0.000 0.000 0.248 160 G HA3 0.437 4.397 3.960 0.000 0.000 0.248 160 G C -0.235 174.687 174.900 0.036 0.000 1.422 160 G CA -0.432 44.688 45.100 0.033 0.000 1.051 160 G HN 0.092 nan 8.290 nan 0.000 0.560 161 E N 0.465 120.677 120.200 0.020 0.000 1.932 161 E HA 0.203 4.553 4.350 0.000 0.000 0.275 161 E C 0.655 177.248 176.600 -0.012 0.000 1.159 161 E CA 0.014 56.422 56.400 0.012 0.000 0.905 161 E CB 0.477 30.182 29.700 0.008 0.000 1.059 161 E HN 0.499 nan 8.360 nan 0.000 0.400 162 I N -0.849 119.709 120.570 -0.020 0.000 4.456 162 I HA 0.231 4.401 4.170 0.000 0.000 0.329 162 I C 0.386 176.433 176.117 -0.117 0.000 1.313 162 I CA -0.314 60.940 61.300 -0.076 0.000 1.205 162 I CB 0.539 38.472 38.000 -0.112 0.000 1.179 162 I HN 0.194 nan 8.210 nan 0.000 0.419 163 I N 3.143 123.666 120.570 -0.078 0.000 2.379 163 I HA 0.151 4.321 4.170 0.000 0.000 0.290 163 I C 0.469 176.518 176.117 -0.113 0.000 1.063 163 I CA 0.210 61.439 61.300 -0.118 0.000 1.351 163 I CB 0.737 38.675 38.000 -0.103 0.000 1.410 163 I HN 0.192 nan 8.210 nan 0.000 0.505 164 N N 3.077 121.697 118.700 -0.134 0.000 2.376 164 N HA -0.045 4.696 4.740 0.000 0.000 0.177 164 N C -0.176 175.276 175.510 -0.097 0.000 1.024 164 N CA 0.343 53.330 53.050 -0.105 0.000 0.893 164 N CB 0.248 38.671 38.487 -0.107 0.000 0.980 164 N HN 0.690 nan 8.380 nan 0.000 0.439 165 S N -0.556 115.074 115.700 -0.117 0.000 2.533 165 S HA 0.531 5.001 4.470 0.000 0.000 0.271 165 S C -1.155 173.367 174.600 -0.131 0.000 1.143 165 S CA -1.030 57.107 58.200 -0.105 0.000 0.891 165 S CB 1.855 65.007 63.200 -0.080 0.000 1.105 165 S HN 0.048 nan 8.310 nan 0.000 0.468 166 M N 2.738 122.260 119.600 -0.130 0.000 2.267 166 M HA 0.516 4.996 4.480 0.000 0.000 0.289 166 M C -2.373 173.872 176.300 -0.092 0.000 1.043 166 M CA -0.232 54.981 55.300 -0.145 0.000 0.928 166 M CB 1.781 34.255 32.600 -0.210 0.000 1.613 166 M HN 0.874 nan 8.290 nan 0.000 0.450 167 D N 4.084 124.443 120.400 -0.068 0.000 2.453 167 D HA 0.248 4.889 4.640 0.000 0.000 0.238 167 D C -2.208 174.083 176.300 -0.015 0.000 1.088 167 D CA 0.077 54.060 54.000 -0.028 0.000 0.854 167 D CB 0.741 41.522 40.800 -0.031 0.000 1.076 167 D HN 0.579 nan 8.370 nan 0.000 0.533 168 Y N 3.698 123.937 120.300 -0.102 0.000 2.335 168 Y HA 0.533 5.074 4.550 -0.014 0.000 0.338 168 Y C -0.738 175.112 175.900 -0.083 0.000 0.977 168 Y CA -0.957 57.083 58.100 -0.100 0.000 1.114 168 Y CB 0.986 39.401 38.460 -0.075 0.000 1.182 168 Y HN 0.376 nan 8.280 nan 0.000 0.463 169 R N 5.801 126.139 120.500 -0.270 0.000 2.533 169 R HA 0.376 4.716 4.340 0.000 0.000 0.288 169 R C -1.916 174.337 176.300 -0.079 0.000 1.039 169 R CA -0.703 55.329 56.100 -0.113 0.000 0.909 169 R CB 0.891 31.175 30.300 -0.027 0.000 1.195 169 R HN 0.562 nan 8.270 nan 0.000 0.438 170 F N 2.342 122.373 119.950 0.135 0.000 2.504 170 F HA 0.098 4.634 4.527 0.015 0.000 0.369 170 F C 1.748 177.634 175.800 0.144 0.000 1.082 170 F CA 0.035 58.152 58.000 0.195 0.000 1.216 170 F CB 1.508 40.703 39.000 0.326 0.000 1.108 170 F HN 0.598 nan 8.300 nan 0.000 0.554 171 T N -0.228 114.534 114.554 0.347 0.000 3.022 171 T HA 0.126 4.476 4.350 0.000 0.000 0.250 171 T C -0.349 174.522 174.700 0.285 0.000 1.060 171 T CA 0.132 62.380 62.100 0.246 0.000 1.013 171 T CB -0.294 68.686 68.868 0.186 0.000 0.982 171 T HN 0.407 nan 8.240 nan 0.000 0.508 172 Y N 0.719 121.118 120.300 0.165 0.000 2.441 172 Y HA 0.580 5.129 4.550 -0.001 0.000 0.334 172 Y C -2.033 173.842 175.900 -0.043 0.000 1.061 172 Y CA -1.550 56.588 58.100 0.063 0.000 1.032 172 Y CB 1.971 40.455 38.460 0.038 0.000 1.266 172 Y HN -0.077 nan 8.280 nan 0.000 0.441 173 V N 8.433 127.754 119.914 -0.987 0.000 2.444 173 V HA 0.480 4.600 4.120 0.000 0.000 0.294 173 V C -2.219 173.090 176.094 -1.307 0.000 1.022 173 V CA -1.801 59.859 62.300 -1.066 0.000 0.850 173 V CB 1.636 33.170 31.823 -0.481 0.000 0.992 173 V HN 0.681 nan 8.190 nan 0.000 0.426 174 P HA 0.241 nan 4.420 nan 0.000 0.271 174 P C 0.065 177.137 177.300 -0.379 0.000 1.218 174 P CA -0.277 62.473 63.100 -0.583 0.000 0.780 174 P CB 0.921 32.432 31.700 -0.316 0.000 0.901 175 N N 0.374 118.958 118.700 -0.193 0.000 2.381 175 N HA -0.088 4.652 4.740 0.000 0.000 0.182 175 N C 0.473 175.929 175.510 -0.088 0.000 1.025 175 N CA 1.003 53.979 53.050 -0.123 0.000 0.888 175 N CB -0.583 37.868 38.487 -0.059 0.000 0.965 175 N HN 0.604 nan 8.380 nan 0.000 0.438 176 D N 0.000 120.354 120.400 -0.078 0.000 6.856 176 D HA 0.000 4.640 4.640 0.000 0.000 0.175 176 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 176 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683