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 3gtt_1_E DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGCTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 M N 1.995 121.619 119.600 0.041 0.000 2.233 2 M HA 0.429 4.909 4.480 -0.001 0.000 0.350 2 M C 0.260 176.599 176.300 0.065 0.000 1.176 2 M CA 0.816 56.142 55.300 0.043 0.000 1.150 2 M CB 0.916 33.538 32.600 0.036 0.000 1.530 2 M HN 0.567 nan 8.290 nan 0.000 0.459 3 K N 1.319 121.758 120.400 0.065 0.000 2.469 3 K HA 0.878 5.198 4.320 -0.001 0.000 0.254 3 K C -1.438 175.217 176.600 0.092 0.000 0.939 3 K CA -0.828 55.521 56.287 0.103 0.000 0.812 3 K CB 2.488 35.048 32.500 0.101 0.000 1.301 3 K HN 0.756 nan 8.250 nan 0.000 0.433 4 A N 1.190 124.104 122.820 0.156 0.000 2.566 4 A HA 0.834 5.153 4.320 -0.001 0.000 0.292 4 A C -1.711 176.032 177.584 0.265 0.000 1.112 4 A CA -0.724 51.367 52.037 0.089 0.000 0.707 4 A CB 2.070 20.967 19.000 -0.171 0.000 1.302 4 A HN 0.392 nan 8.150 nan 0.000 0.409 5 V N -0.669 119.335 119.914 0.149 0.000 3.012 5 V HA 0.667 4.786 4.120 -0.001 0.000 0.307 5 V C -1.485 174.674 176.094 0.108 0.000 1.166 5 V CA -0.319 62.055 62.300 0.123 0.000 0.974 5 V CB 1.746 33.567 31.823 -0.004 0.000 1.040 5 V HN 1.624 nan 8.190 nan 0.000 0.428 6 C N 5.882 125.263 119.300 0.135 0.000 2.516 6 C HA 0.751 5.210 4.460 -0.001 0.000 0.338 6 C C -0.812 174.202 174.990 0.039 0.000 1.132 6 C CA -0.354 58.734 59.018 0.117 0.000 1.310 6 C CB 0.794 28.698 27.740 0.274 0.000 1.898 6 C HN 0.785 nan 8.230 nan 0.000 0.452 7 V N 7.756 127.677 119.914 0.012 0.000 2.350 7 V HA 0.355 4.475 4.120 -0.001 0.000 0.276 7 V C 0.114 176.215 176.094 0.011 0.000 1.028 7 V CA -0.199 62.101 62.300 -0.000 0.000 0.860 7 V CB 1.150 32.967 31.823 -0.009 0.000 0.990 7 V HN 0.733 nan 8.190 nan 0.000 0.453 8 L N 6.206 127.439 121.223 0.017 0.000 2.290 8 L HA 0.536 4.875 4.340 -0.001 0.000 0.284 8 L C 0.141 177.008 176.870 -0.005 0.000 1.078 8 L CA -0.142 54.706 54.840 0.014 0.000 0.815 8 L CB 0.620 42.700 42.059 0.034 0.000 1.162 8 L HN 0.577 nan 8.230 nan 0.000 0.435 9 K N 1.919 122.311 120.400 -0.013 0.000 2.435 9 K HA 0.843 5.163 4.320 -0.001 0.000 0.251 9 K C -0.255 176.329 176.600 -0.026 0.000 0.954 9 K CA -0.748 55.528 56.287 -0.019 0.000 0.820 9 K CB 2.637 35.128 32.500 -0.016 0.000 1.292 9 K HN 0.699 nan 8.250 nan 0.000 0.436 10 G N -0.061 108.723 108.800 -0.027 0.000 2.782 10 G HA2 0.144 4.104 3.960 -0.001 0.000 0.304 10 G HA3 0.144 4.104 3.960 -0.001 0.000 0.304 10 G C -0.673 174.213 174.900 -0.022 0.000 1.315 10 G CA -0.429 44.654 45.100 -0.029 0.000 0.791 10 G HN 0.496 nan 8.290 nan 0.000 0.519 11 D N -0.423 119.965 120.400 -0.020 0.000 2.289 11 D HA 0.133 4.773 4.640 -0.001 0.000 0.207 11 D C 1.576 177.869 176.300 -0.013 0.000 0.966 11 D CA 1.090 55.081 54.000 -0.014 0.000 0.868 11 D CB 0.466 41.260 40.800 -0.011 0.000 0.943 11 D HN 0.416 nan 8.370 nan 0.000 0.514 12 G N 0.762 109.552 108.800 -0.016 0.000 2.782 12 G HA2 0.304 4.264 3.960 -0.001 0.000 0.201 12 G HA3 0.304 4.264 3.960 -0.001 0.000 0.201 12 G C -1.673 173.215 174.900 -0.019 0.000 1.374 12 G CA -0.474 44.617 45.100 -0.014 0.000 1.039 12 G HN -0.074 nan 8.290 nan 0.000 0.576 13 P HA 0.157 nan 4.420 nan 0.000 0.236 13 P C 0.184 177.463 177.300 -0.034 0.000 1.177 13 P CA -0.017 63.069 63.100 -0.024 0.000 0.773 13 P CB 0.130 31.817 31.700 -0.021 0.000 0.878 14 V N 2.067 121.955 119.914 -0.044 0.000 2.614 14 V HA 0.263 4.383 4.120 -0.001 0.000 0.291 14 V C 0.433 176.500 176.094 -0.046 0.000 1.049 14 V CA 0.050 62.314 62.300 -0.060 0.000 1.038 14 V CB 0.334 32.108 31.823 -0.082 0.000 0.980 14 V HN 0.245 nan 8.190 nan 0.000 0.481 15 Q N 3.319 123.091 119.800 -0.046 0.000 2.633 15 Q HA 0.788 5.127 4.340 -0.001 0.000 0.289 15 Q C -0.618 175.361 176.000 -0.034 0.000 0.940 15 Q CA -0.613 55.170 55.803 -0.032 0.000 0.785 15 Q CB 2.377 31.100 28.738 -0.024 0.000 1.467 15 Q HN 0.999 nan 8.270 nan 0.000 0.401 16 G N 0.005 108.792 108.800 -0.021 0.000 2.322 16 G HA2 0.502 4.462 3.960 -0.001 0.000 0.295 16 G HA3 0.502 4.462 3.960 -0.001 0.000 0.295 16 G C -1.651 173.242 174.900 -0.012 0.000 1.369 16 G CA -0.320 44.767 45.100 -0.022 0.000 0.821 16 G HN 0.595 nan 8.290 nan 0.000 0.536 17 T N 1.132 115.676 114.554 -0.017 0.000 2.881 17 T HA 0.558 4.908 4.350 -0.001 0.000 0.291 17 T C -0.540 174.116 174.700 -0.073 0.000 0.990 17 T CA -0.438 61.630 62.100 -0.052 0.000 0.976 17 T CB 1.277 70.112 68.868 -0.055 0.000 0.970 17 T HN 0.484 nan 8.240 nan 0.000 0.438 18 I N 3.510 124.026 120.570 -0.090 0.000 2.339 18 I HA 0.373 4.542 4.170 -0.001 0.000 0.290 18 I C 0.003 175.967 176.117 -0.257 0.000 0.994 18 I CA -0.782 60.443 61.300 -0.126 0.000 1.191 18 I CB 0.825 38.810 38.000 -0.025 0.000 1.343 18 I HN 0.675 nan 8.210 nan 0.000 0.458 19 H N 5.890 124.876 119.070 -0.139 0.000 2.467 19 H HA 0.628 5.183 4.556 -0.001 0.000 0.331 19 H C -0.946 174.246 175.328 -0.226 0.000 1.120 19 H CA -0.047 55.980 56.048 -0.035 0.000 1.270 19 H CB 1.303 31.066 29.762 0.002 0.000 1.466 19 H HN 0.285 nan 8.280 nan 0.000 0.504 20 F N 0.286 120.323 119.950 0.146 0.000 2.563 20 F HA 0.414 4.940 4.527 -0.001 0.000 0.316 20 F C -0.050 175.802 175.800 0.088 0.000 1.076 20 F CA -0.874 57.185 58.000 0.098 0.000 0.921 20 F CB 2.017 41.054 39.000 0.062 0.000 1.209 20 F HN 0.499 nan 8.300 nan 0.000 0.462 21 E N 1.837 122.183 120.200 0.244 0.000 2.311 21 E HA 0.275 4.624 4.350 -0.001 0.000 0.281 21 E C -1.914 174.761 176.600 0.125 0.000 0.905 21 E CA -0.634 55.858 56.400 0.154 0.000 0.778 21 E CB 1.860 31.622 29.700 0.103 0.000 1.240 21 E HN 0.727 nan 8.360 nan 0.000 0.410 22 Q N 4.629 124.490 119.800 0.102 0.000 2.303 22 Q HA 0.213 4.553 4.340 -0.001 0.000 0.267 22 Q C 0.161 176.196 176.000 0.058 0.000 1.011 22 Q CA -0.364 55.488 55.803 0.081 0.000 0.740 22 Q CB 1.420 30.208 28.738 0.082 0.000 1.250 22 Q HN 0.654 nan 8.270 nan 0.000 0.458 23 K N 2.260 122.689 120.400 0.049 0.000 2.280 23 K HA 0.017 4.337 4.320 -0.001 0.000 0.202 23 K C -0.279 176.341 176.600 0.032 0.000 1.047 23 K CA 1.354 57.663 56.287 0.037 0.000 0.942 23 K CB 0.224 32.743 32.500 0.031 0.000 0.739 23 K HN 0.544 nan 8.250 nan 0.000 0.457 24 A N -0.530 122.310 122.820 0.034 0.000 2.567 24 A HA 0.254 4.574 4.320 -0.001 0.000 0.291 24 A C -1.125 176.476 177.584 0.029 0.000 1.048 24 A CA -0.669 51.385 52.037 0.028 0.000 0.661 24 A CB 0.997 20.010 19.000 0.022 0.000 1.288 24 A HN 0.019 nan 8.150 nan 0.000 0.424 25 S N -0.306 115.408 115.700 0.024 0.000 2.537 25 S HA 0.438 4.908 4.470 -0.001 0.000 0.286 25 S C 1.439 176.051 174.600 0.020 0.000 1.299 25 S CA 1.770 59.983 58.200 0.022 0.000 1.067 25 S CB 0.066 63.275 63.200 0.014 0.000 0.864 25 S HN 2.658 nan 8.310 nan 0.000 0.494 26 G N 2.982 111.796 108.800 0.024 0.000 2.157 26 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.248 26 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.248 26 G C -0.077 174.840 174.900 0.029 0.000 0.979 26 G CA 0.403 45.516 45.100 0.021 0.000 0.650 26 G HN 0.693 nan 8.290 nan 0.000 0.529 27 E N 0.783 121.004 120.200 0.036 0.000 2.254 27 E HA 0.646 4.995 4.350 -0.001 0.000 0.261 27 E C -2.119 174.513 176.600 0.053 0.000 1.051 27 E CA -1.993 54.431 56.400 0.040 0.000 0.902 27 E CB 0.974 30.697 29.700 0.038 0.000 1.168 27 E HN 0.146 nan 8.360 nan 0.000 0.423 28 P HA 0.076 nan 4.420 nan 0.000 0.272 28 P C -0.961 176.387 177.300 0.081 0.000 1.230 28 P CA -0.261 62.879 63.100 0.066 0.000 0.788 28 P CB 0.537 32.270 31.700 0.056 0.000 0.949 29 V N 2.763 122.739 119.914 0.103 0.000 2.432 29 V HA 0.193 4.313 4.120 -0.001 0.000 0.275 29 V C 0.231 176.397 176.094 0.120 0.000 1.043 29 V CA -0.385 61.996 62.300 0.134 0.000 0.925 29 V CB 1.505 33.438 31.823 0.183 0.000 0.985 29 V HN 0.211 nan 8.190 nan 0.000 0.466 30 V N 6.712 126.692 119.914 0.109 0.000 2.357 30 V HA 0.397 4.516 4.120 -0.001 0.000 0.284 30 V C -0.272 175.836 176.094 0.023 0.000 1.018 30 V CA -0.509 61.829 62.300 0.064 0.000 0.841 30 V CB 1.421 33.273 31.823 0.047 0.000 0.991 30 V HN 0.588 nan 8.190 nan 0.000 0.437 31 L N 5.469 126.672 121.223 -0.033 0.000 2.292 31 L HA 0.645 4.984 4.340 -0.001 0.000 0.284 31 L C 0.544 177.355 176.870 -0.098 0.000 1.065 31 L CA 0.806 55.541 54.840 -0.176 0.000 0.806 31 L CB 1.736 43.686 42.059 -0.182 0.000 1.175 31 L HN 0.854 nan 8.230 nan 0.000 0.431 32 S N 0.725 116.367 115.700 -0.098 0.000 2.709 32 S HA 1.044 5.514 4.470 -0.001 0.000 0.302 32 S C -0.147 174.446 174.600 -0.012 0.000 1.127 32 S CA -0.241 57.936 58.200 -0.039 0.000 0.905 32 S CB 2.105 65.296 63.200 -0.016 0.000 1.151 32 S HN 1.134 nan 8.310 nan 0.000 0.510 33 G N -0.362 108.444 108.800 0.011 0.000 2.315 33 G HA2 0.353 4.313 3.960 -0.001 0.000 0.296 33 G HA3 0.353 4.313 3.960 -0.001 0.000 0.296 33 G C -1.908 172.976 174.900 -0.027 0.000 1.289 33 G CA -0.349 44.775 45.100 0.039 0.000 0.996 33 G HN 0.985 nan 8.290 nan 0.000 0.487 34 Q N -0.874 118.905 119.800 -0.035 0.000 2.353 34 Q HA 0.690 5.029 4.340 -0.001 0.000 0.275 34 Q C -1.599 174.354 176.000 -0.078 0.000 1.029 34 Q CA -0.866 54.900 55.803 -0.061 0.000 0.848 34 Q CB 1.988 30.708 28.738 -0.030 0.000 1.390 34 Q HN 0.712 nan 8.270 nan 0.000 0.401 35 I N 2.442 122.945 120.570 -0.112 0.000 2.509 35 I HA 0.520 4.689 4.170 -0.001 0.000 0.293 35 I C -0.175 175.884 176.117 -0.096 0.000 1.020 35 I CA -0.698 60.534 61.300 -0.113 0.000 1.088 35 I CB 2.277 40.172 38.000 -0.175 0.000 1.267 35 I HN 0.744 nan 8.210 nan 0.000 0.430 36 T N 0.267 114.774 114.554 -0.078 0.000 2.930 36 T HA 0.705 5.054 4.350 -0.001 0.000 0.290 36 T C 0.609 175.266 174.700 -0.072 0.000 1.052 36 T CA -0.121 61.940 62.100 -0.065 0.000 1.017 36 T CB 1.827 70.670 68.868 -0.042 0.000 1.137 36 T HN 1.111 nan 8.240 nan 0.000 0.511 37 G N 0.328 109.092 108.800 -0.060 0.000 2.141 37 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.242 37 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.242 37 G C -0.162 174.693 174.900 -0.075 0.000 0.982 37 G CA 0.048 45.114 45.100 -0.055 0.000 0.662 37 G HN 0.871 nan 8.290 nan 0.000 0.527 38 L N 1.827 122.989 121.223 -0.101 0.000 2.334 38 L HA 0.543 4.882 4.340 -0.001 0.000 0.277 38 L C 1.431 178.305 176.870 0.006 0.000 1.075 38 L CA -0.339 54.408 54.840 -0.155 0.000 0.804 38 L CB 1.278 43.152 42.059 -0.308 0.000 1.174 38 L HN 0.336 nan 8.230 nan 0.000 0.438 39 T N -1.052 113.567 114.554 0.109 0.000 2.930 39 T HA 0.072 4.422 4.350 -0.001 0.000 0.306 39 T C 0.096 174.928 174.700 0.220 0.000 1.045 39 T CA -0.729 61.466 62.100 0.158 0.000 1.134 39 T CB 0.827 69.790 68.868 0.158 0.000 0.961 39 T HN 0.636 nan 8.240 nan 0.000 0.545 40 E N 1.355 121.618 120.200 0.105 0.000 2.568 40 E HA 0.341 4.691 4.350 -0.001 0.000 0.262 40 E C 0.903 177.530 176.600 0.045 0.000 0.961 40 E CA 1.008 57.451 56.400 0.073 0.000 0.945 40 E CB -0.507 29.213 29.700 0.033 0.000 0.924 40 E HN 1.134 nan 8.360 nan 0.000 0.467 41 G N 2.965 111.782 108.800 0.028 0.000 2.384 41 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.204 41 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.204 41 G C -1.088 173.756 174.900 -0.094 0.000 1.237 41 G CA -0.573 44.499 45.100 -0.047 0.000 1.060 41 G HN 0.583 nan 8.290 nan 0.000 0.514 42 Q N 0.437 120.124 119.800 -0.189 0.000 2.230 42 Q HA 0.573 4.913 4.340 -0.001 0.000 0.253 42 Q C -0.784 175.000 176.000 -0.360 0.000 0.919 42 Q CA -0.477 55.233 55.803 -0.156 0.000 0.908 42 Q CB 1.373 30.071 28.738 -0.067 0.000 1.245 42 Q HN 0.598 nan 8.270 nan 0.000 0.437 43 H N 0.167 119.254 119.070 0.028 0.000 2.759 43 H HA 0.231 4.787 4.556 -0.001 0.000 0.354 43 H C -0.234 175.143 175.328 0.082 0.000 1.074 43 H CA -0.677 55.409 56.048 0.063 0.000 1.226 43 H CB 1.835 31.625 29.762 0.045 0.000 1.648 43 H HN 0.876 nan 8.280 nan 0.000 0.529 44 G N 1.705 110.643 108.800 0.229 0.000 2.305 44 G HA2 0.155 4.114 3.960 -0.001 0.000 0.243 44 G HA3 0.155 4.114 3.960 -0.001 0.000 0.243 44 G C -0.915 174.010 174.900 0.042 0.000 1.288 44 G CA 0.129 45.272 45.100 0.072 0.000 0.901 44 G HN 0.355 nan 8.290 nan 0.000 0.516 45 F N 3.152 122.820 119.950 -0.471 0.000 2.513 45 F HA 0.471 4.997 4.527 -0.001 0.000 0.358 45 F C -0.208 175.376 175.800 -0.361 0.000 1.118 45 F CA -1.154 56.687 58.000 -0.264 0.000 1.037 45 F CB 0.971 39.915 39.000 -0.093 0.000 1.276 45 F HN 0.596 nan 8.300 nan 0.000 0.446 46 H N 2.320 121.354 119.070 -0.059 0.000 2.865 46 H HA 0.673 5.228 4.556 -0.001 0.000 0.372 46 H C -1.074 174.176 175.328 -0.130 0.000 1.173 46 H CA -1.372 54.568 56.048 -0.180 0.000 1.147 46 H CB 2.039 31.512 29.762 -0.481 0.000 1.805 46 H HN 0.166 nan 8.280 nan 0.000 0.553 47 V N 2.748 122.674 119.914 0.021 0.000 2.406 47 V HA 0.111 4.230 4.120 -0.001 0.000 0.272 47 V C 0.227 176.378 176.094 0.094 0.000 1.043 47 V CA -0.417 61.915 62.300 0.054 0.000 0.915 47 V CB 0.088 31.939 31.823 0.046 0.000 0.988 47 V HN 0.722 nan 8.190 nan 0.000 0.466 48 H N 2.852 121.927 119.070 0.007 0.000 2.508 48 H HA 0.218 4.773 4.556 -0.001 0.000 0.344 48 H C 0.677 175.963 175.328 -0.070 0.000 1.192 48 H CA -0.460 55.611 56.048 0.038 0.000 1.290 48 H CB 2.140 31.951 29.762 0.081 0.000 1.571 48 H HN 0.647 nan 8.280 nan 0.000 0.555 49 Q N 1.370 121.142 119.800 -0.046 0.000 2.079 49 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 49 Q C -0.488 175.253 176.000 -0.432 0.000 0.974 49 Q CA 1.459 57.066 55.803 -0.328 0.000 0.840 49 Q CB 0.311 28.702 28.738 -0.579 0.000 0.898 49 Q HN 0.428 nan 8.270 nan 0.000 0.430 50 Y N -1.358 118.947 120.300 0.008 0.000 2.377 50 Y HA 0.445 4.995 4.550 -0.001 0.000 0.339 50 Y C 0.731 176.609 175.900 -0.037 0.000 1.011 50 Y CA -1.019 57.066 58.100 -0.025 0.000 1.093 50 Y CB 1.737 40.197 38.460 -0.001 0.000 1.201 50 Y HN -0.026 nan 8.280 nan 0.000 0.455 51 G N 1.677 110.544 108.800 0.111 0.000 3.530 51 G HA2 0.001 3.961 3.960 -0.001 0.000 0.269 51 G HA3 0.001 3.961 3.960 -0.001 0.000 0.269 51 G C -0.530 174.391 174.900 0.034 0.000 1.314 51 G CA -0.174 44.945 45.100 0.032 0.000 1.441 51 G HN 0.493 nan 8.290 nan 0.000 0.595 52 D N 0.362 120.801 120.400 0.065 0.000 2.373 52 D HA 0.127 4.767 4.640 -0.001 0.000 0.227 52 D C 0.201 176.506 176.300 0.009 0.000 1.091 52 D CA -0.589 53.422 54.000 0.018 0.000 0.840 52 D CB 1.062 41.856 40.800 -0.010 0.000 1.060 52 D HN 0.073 nan 8.370 nan 0.000 0.502 53 N N 1.840 120.535 118.700 -0.008 0.000 2.275 53 N HA -0.035 4.705 4.740 -0.001 0.000 0.236 53 N C 1.299 176.799 175.510 -0.015 0.000 1.154 53 N CA 0.178 53.220 53.050 -0.012 0.000 0.866 53 N CB 0.314 38.791 38.487 -0.016 0.000 1.093 53 N HN 0.391 nan 8.380 nan 0.000 0.515 54 T N -2.715 111.828 114.554 -0.018 0.000 2.915 54 T HA -0.071 4.279 4.350 -0.001 0.000 0.269 54 T C 0.890 175.581 174.700 -0.015 0.000 1.071 54 T CA 1.123 63.211 62.100 -0.020 0.000 1.132 54 T CB -0.040 68.811 68.868 -0.027 0.000 0.878 54 T HN 0.031 nan 8.240 nan 0.000 0.479 55 Q N 0.791 120.584 119.800 -0.012 0.000 2.656 55 Q HA 0.541 4.880 4.340 -0.001 0.000 0.389 55 Q C 0.869 176.864 176.000 -0.009 0.000 0.883 55 Q CA 0.294 56.092 55.803 -0.008 0.000 1.056 55 Q CB 0.644 29.380 28.738 -0.003 0.000 1.391 55 Q HN 0.642 nan 8.270 nan 0.000 0.399 56 G N -0.138 108.653 108.800 -0.014 0.000 2.611 56 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.301 56 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.301 56 G C 0.974 175.857 174.900 -0.028 0.000 1.233 56 G CA 0.207 45.295 45.100 -0.020 0.000 0.993 56 G HN 0.509 nan 8.290 nan 0.000 0.553 57 C N 0.514 119.789 119.300 -0.041 0.000 2.514 57 C HA 0.239 4.698 4.460 -0.001 0.000 0.271 57 C C 3.098 178.056 174.990 -0.053 0.000 1.399 57 C CA 1.610 60.584 59.018 -0.073 0.000 1.765 57 C CB -1.315 26.357 27.740 -0.114 0.000 1.893 57 C HN 0.804 nan 8.230 nan 0.000 0.531 58 T N 1.686 116.232 114.554 -0.013 0.000 2.777 58 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 58 T C 1.894 176.624 174.700 0.050 0.000 1.040 58 T CA 1.998 64.112 62.100 0.023 0.000 1.141 58 T CB -0.333 68.549 68.868 0.024 0.000 0.868 58 T HN 0.735 nan 8.240 nan 0.000 0.444 59 S N 1.508 117.230 115.700 0.036 0.000 2.603 59 S HA 0.256 4.726 4.470 -0.001 0.000 0.229 59 S C 2.151 176.820 174.600 0.115 0.000 0.972 59 S CA 0.431 58.662 58.200 0.053 0.000 0.935 59 S CB -0.362 62.844 63.200 0.011 0.000 0.769 59 S HN 0.493 nan 8.310 nan 0.000 0.536 60 A N 1.540 124.426 122.820 0.109 0.000 2.119 60 A HA 0.486 4.806 4.320 -0.001 0.000 0.217 60 A C 1.608 179.364 177.584 0.287 0.000 1.153 60 A CA 0.756 52.892 52.037 0.166 0.000 0.692 60 A CB -1.215 17.806 19.000 0.035 0.000 0.799 60 A HN 1.384 nan 8.150 nan 0.000 0.458 61 G N -1.245 107.724 108.800 0.283 0.000 2.632 61 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.224 61 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.224 61 G C -2.723 172.354 174.900 0.295 0.000 1.341 61 G CA -0.288 44.983 45.100 0.285 0.000 0.880 61 G HN 0.438 nan 8.290 nan 0.000 0.566 62 P HA 0.309 nan 4.420 nan 0.000 0.286 62 P C 0.120 177.339 177.300 -0.135 0.000 1.293 62 P CA -0.407 62.674 63.100 -0.031 0.000 0.770 62 P CB 0.100 31.713 31.700 -0.145 0.000 1.206 63 H N -1.478 117.299 119.070 -0.487 0.000 2.790 63 H HA 0.052 4.608 4.556 -0.001 0.000 0.358 63 H C -0.051 175.095 175.328 -0.303 0.000 1.103 63 H CA -0.663 55.080 56.048 -0.507 0.000 1.426 63 H CB 0.009 29.540 29.762 -0.386 0.000 1.424 63 H HN 0.283 nan 8.280 nan 0.000 0.599 64 F N 3.259 123.089 119.950 -0.199 0.000 2.557 64 F HA -0.010 4.516 4.527 -0.000 0.000 0.384 64 F C 0.092 175.764 175.800 -0.213 0.000 1.057 64 F CA -0.488 57.386 58.000 -0.211 0.000 1.169 64 F CB -0.243 38.658 39.000 -0.164 0.000 1.070 64 F HN 0.460 nan 8.300 nan 0.000 0.554 65 N N 8.152 126.543 118.700 -0.515 0.000 2.711 65 N HA 0.305 5.045 4.740 -0.001 0.000 0.263 65 N C -2.068 173.140 175.510 -0.503 0.000 1.667 65 N CA -1.492 51.248 53.050 -0.516 0.000 0.785 65 N CB 0.659 38.895 38.487 -0.418 0.000 1.231 65 N HN 0.244 nan 8.380 nan 0.000 0.503 66 P HA -0.078 nan 4.420 nan 0.000 0.220 66 P C 0.097 177.134 177.300 -0.437 0.000 1.148 66 P CA 1.200 63.950 63.100 -0.584 0.000 0.803 66 P CB 0.221 31.468 31.700 -0.754 0.000 0.782 67 H N -0.904 118.073 119.070 -0.155 0.000 2.505 67 H HA 0.264 4.820 4.556 -0.001 0.000 0.289 67 H C 0.293 175.591 175.328 -0.051 0.000 1.052 67 H CA -0.434 55.569 56.048 -0.075 0.000 1.156 67 H CB -0.223 29.503 29.762 -0.060 0.000 1.507 67 H HN -0.018 nan 8.280 nan 0.000 0.548 68 S N 1.354 117.058 115.700 0.007 0.000 3.524 68 S HA -0.185 4.285 4.470 -0.001 0.000 0.377 68 S C 0.407 175.040 174.600 0.055 0.000 0.949 68 S CA 0.678 58.888 58.200 0.016 0.000 1.264 68 S CB -1.009 62.199 63.200 0.014 0.000 0.918 68 S HN 0.515 nan 8.310 nan 0.000 0.517 69 K N 0.429 120.887 120.400 0.097 0.000 2.245 69 K HA 0.495 4.814 4.320 -0.001 0.000 0.234 69 K C 0.124 176.783 176.600 0.098 0.000 1.021 69 K CA -1.129 55.204 56.287 0.077 0.000 0.898 69 K CB 0.660 33.186 32.500 0.042 0.000 1.163 69 K HN -0.064 nan 8.250 nan 0.000 0.459 70 K N 1.274 121.659 120.400 -0.026 0.000 2.154 70 K HA 0.109 4.429 4.320 -0.001 0.000 0.264 70 K C -0.227 176.136 176.600 -0.394 0.000 1.008 70 K CA -0.290 55.948 56.287 -0.082 0.000 0.937 70 K CB 0.660 33.126 32.500 -0.057 0.000 1.002 70 K HN 0.558 nan 8.250 nan 0.000 0.469 71 H N -0.403 118.325 119.070 -0.570 0.000 3.001 71 H HA 0.247 4.803 4.556 -0.001 0.000 0.334 71 H C 0.213 175.339 175.328 -0.337 0.000 1.034 71 H CA 1.284 56.914 56.048 -0.696 0.000 1.420 71 H CB 0.380 29.950 29.762 -0.321 0.000 1.405 71 H HN 0.698 nan 8.280 nan 0.000 0.593 72 G N 2.055 110.349 108.800 -0.843 0.000 2.827 72 G HA2 0.516 4.476 3.960 -0.001 0.000 0.296 72 G HA3 0.516 4.476 3.960 -0.001 0.000 0.296 72 G C -0.366 174.232 174.900 -0.504 0.000 1.362 72 G CA -0.553 44.246 45.100 -0.503 0.000 0.809 72 G HN 0.889 nan 8.290 nan 0.000 0.522 73 G N -0.933 107.730 108.800 -0.230 0.000 2.528 73 G HA2 0.519 4.478 3.960 -0.001 0.000 0.289 73 G HA3 0.519 4.478 3.960 -0.001 0.000 0.289 73 G C -1.260 173.590 174.900 -0.083 0.000 1.192 73 G CA -0.953 44.076 45.100 -0.117 0.000 0.921 73 G HN 0.305 nan 8.290 nan 0.000 0.512 74 P HA -0.155 nan 4.420 nan 0.000 0.217 74 P C 1.718 179.012 177.300 -0.010 0.000 1.151 74 P CA 2.214 65.314 63.100 -0.001 0.000 0.849 74 P CB 0.232 31.950 31.700 0.030 0.000 0.787 75 A N -1.700 121.112 122.820 -0.013 0.000 2.218 75 A HA 0.014 4.334 4.320 -0.001 0.000 0.209 75 A C 0.776 178.346 177.584 -0.023 0.000 1.168 75 A CA 0.300 52.330 52.037 -0.011 0.000 0.804 75 A CB -0.690 18.307 19.000 -0.004 0.000 0.834 75 A HN 0.084 nan 8.150 nan 0.000 0.482 76 D N 0.115 120.489 120.400 -0.043 0.000 2.357 76 D HA 0.094 4.733 4.640 -0.001 0.000 0.242 76 D C 0.844 177.115 176.300 -0.049 0.000 1.153 76 D CA -0.129 53.839 54.000 -0.053 0.000 0.918 76 D CB 0.622 41.371 40.800 -0.084 0.000 1.181 76 D HN 0.220 nan 8.370 nan 0.000 0.435 77 E N 0.308 120.482 120.200 -0.043 0.000 2.051 77 E HA -0.090 4.260 4.350 -0.001 0.000 0.189 77 E C 0.016 176.586 176.600 -0.050 0.000 0.979 77 E CA 0.701 57.078 56.400 -0.038 0.000 0.803 77 E CB 0.278 29.959 29.700 -0.031 0.000 0.761 77 E HN 0.349 nan 8.360 nan 0.000 0.451 78 E N 1.862 122.024 120.200 -0.064 0.000 1.932 78 E HA 0.076 4.426 4.350 -0.001 0.000 0.275 78 E C -0.188 176.329 176.600 -0.138 0.000 1.159 78 E CA 0.139 56.489 56.400 -0.083 0.000 0.905 78 E CB 0.076 29.729 29.700 -0.078 0.000 1.059 78 E HN 0.216 nan 8.360 nan 0.000 0.400 79 R N 1.184 121.601 120.500 -0.139 0.000 2.710 79 R HA 0.439 4.778 4.340 -0.001 0.000 0.270 79 R C -0.539 175.675 176.300 -0.144 0.000 1.021 79 R CA -0.855 55.113 56.100 -0.220 0.000 0.889 79 R CB 0.975 31.173 30.300 -0.170 0.000 1.243 79 R HN 0.284 nan 8.270 nan 0.000 0.464 80 H N 0.034 119.042 119.070 -0.104 0.000 2.771 80 H HA 0.043 4.598 4.556 -0.001 0.000 0.364 80 H C 1.080 176.306 175.328 -0.170 0.000 1.133 80 H CA -0.550 55.422 56.048 -0.126 0.000 1.423 80 H CB 1.380 31.116 29.762 -0.044 0.000 1.425 80 H HN 0.266 nan 8.280 nan 0.000 0.606 81 V N 2.316 122.118 119.914 -0.187 0.000 2.594 81 V HA -0.173 3.947 4.120 -0.001 0.000 0.253 81 V C 2.053 178.115 176.094 -0.053 0.000 1.069 81 V CA 2.272 64.402 62.300 -0.284 0.000 1.082 81 V CB -0.488 30.889 31.823 -0.743 0.000 0.680 81 V HN 1.036 nan 8.190 nan 0.000 0.469 82 G N -0.886 107.934 108.800 0.032 0.000 3.448 82 G HA2 0.047 4.006 3.960 -0.001 0.000 0.261 82 G HA3 0.047 4.006 3.960 -0.001 0.000 0.261 82 G C -0.167 174.779 174.900 0.077 0.000 1.173 82 G CA -0.236 44.917 45.100 0.089 0.000 0.835 82 G HN 0.386 nan 8.290 nan 0.000 0.534 83 D N 1.019 121.472 120.400 0.087 0.000 2.453 83 D HA 0.225 4.865 4.640 -0.001 0.000 0.223 83 D C 1.212 177.582 176.300 0.117 0.000 1.183 83 D CA -0.086 53.989 54.000 0.125 0.000 0.933 83 D CB 1.224 41.988 40.800 -0.061 0.000 1.038 83 D HN 0.126 nan 8.370 nan 0.000 0.513 84 L N 1.056 122.379 121.223 0.166 0.000 2.667 84 L HA 0.259 4.599 4.340 -0.001 0.000 0.232 84 L C 1.488 178.437 176.870 0.131 0.000 1.138 84 L CA -0.154 54.755 54.840 0.116 0.000 0.921 84 L CB -0.198 41.915 42.059 0.091 0.000 1.180 84 L HN 0.532 nan 8.230 nan 0.000 0.487 85 G N 0.876 109.764 108.800 0.146 0.000 2.496 85 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.243 85 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.243 85 G C -0.348 174.615 174.900 0.106 0.000 1.176 85 G CA -0.514 44.662 45.100 0.127 0.000 0.940 85 G HN 0.245 nan 8.290 nan 0.000 0.573 86 N N 0.187 118.943 118.700 0.093 0.000 2.272 86 N HA 0.603 5.343 4.740 -0.001 0.000 0.305 86 N C 0.117 175.656 175.510 0.047 0.000 1.103 86 N CA 0.240 53.336 53.050 0.077 0.000 0.791 86 N CB 2.323 40.843 38.487 0.055 0.000 1.356 86 N HN 1.183 nan 8.380 nan 0.000 0.486 87 V N -1.002 118.919 119.914 0.012 0.000 2.834 87 V HA 0.697 4.817 4.120 -0.001 0.000 0.313 87 V C 0.161 176.254 176.094 -0.002 0.000 1.060 87 V CA -0.360 61.894 62.300 -0.077 0.000 0.989 87 V CB 1.561 33.201 31.823 -0.305 0.000 1.041 87 V HN 0.542 nan 8.190 nan 0.000 0.459 88 T N 2.932 117.476 114.554 -0.017 0.000 2.786 88 T HA 0.749 5.099 4.350 -0.001 0.000 0.283 88 T C -0.024 174.688 174.700 0.019 0.000 0.992 88 T CA 0.074 62.184 62.100 0.016 0.000 0.954 88 T CB 1.208 70.075 68.868 -0.002 0.000 0.934 88 T HN 1.303 nan 8.240 nan 0.000 0.440 89 A N 2.843 125.708 122.820 0.074 0.000 2.309 89 A HA 0.815 5.134 4.320 -0.001 0.000 0.298 89 A C 0.852 178.456 177.584 0.034 0.000 1.165 89 A CA -0.521 51.546 52.037 0.050 0.000 0.821 89 A CB 0.466 19.522 19.000 0.093 0.000 1.102 89 A HN 0.912 nan 8.150 nan 0.000 0.500 90 G N 0.703 109.510 108.800 0.012 0.000 2.535 90 G HA2 0.371 4.330 3.960 -0.001 0.000 0.282 90 G HA3 0.371 4.330 3.960 -0.001 0.000 0.282 90 G C 0.622 175.530 174.900 0.012 0.000 1.350 90 G CA -0.329 44.776 45.100 0.008 0.000 1.039 90 G HN 0.743 nan 8.290 nan 0.000 0.509 91 K N -0.698 119.706 120.400 0.008 0.000 2.032 91 K HA -0.096 4.224 4.320 -0.001 0.000 0.209 91 K C 2.058 178.662 176.600 0.006 0.000 1.048 91 K CA 1.408 57.700 56.287 0.008 0.000 0.927 91 K CB -0.205 32.297 32.500 0.005 0.000 0.712 91 K HN 0.387 nan 8.250 nan 0.000 0.441 92 D N -0.308 120.093 120.400 0.001 0.000 3.048 92 D HA -0.254 4.386 4.640 -0.001 0.000 0.192 92 D C 1.292 177.589 176.300 -0.005 0.000 1.125 92 D CA 2.272 56.270 54.000 -0.004 0.000 0.878 92 D CB -0.427 40.368 40.800 -0.008 0.000 0.924 92 D HN 0.514 nan 8.370 nan 0.000 0.496 93 G N -2.039 106.761 108.800 -0.001 0.000 2.141 93 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.231 93 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.231 93 G C 0.096 174.979 174.900 -0.027 0.000 0.984 93 G CA 0.369 45.465 45.100 -0.006 0.000 0.660 93 G HN 0.450 nan 8.290 nan 0.000 0.525 94 V N 0.799 120.698 119.914 -0.025 0.000 2.417 94 V HA 0.794 4.913 4.120 -0.001 0.000 0.291 94 V C 0.521 176.588 176.094 -0.045 0.000 1.024 94 V CA -0.165 62.111 62.300 -0.040 0.000 0.861 94 V CB 1.647 33.451 31.823 -0.032 0.000 0.985 94 V HN 1.144 nan 8.190 nan 0.000 0.436 95 A N 4.795 127.571 122.820 -0.073 0.000 2.258 95 A HA 0.616 4.935 4.320 -0.001 0.000 0.316 95 A C -0.119 177.404 177.584 -0.103 0.000 1.279 95 A CA -0.658 51.326 52.037 -0.088 0.000 0.876 95 A CB 0.236 19.161 19.000 -0.126 0.000 1.170 95 A HN 0.743 nan 8.150 nan 0.000 0.520 96 N N 1.823 120.475 118.700 -0.079 0.000 2.422 96 N HA 0.300 5.040 4.740 -0.001 0.000 0.264 96 N C -0.574 174.879 175.510 -0.095 0.000 1.063 96 N CA -0.039 52.966 53.050 -0.075 0.000 0.959 96 N CB 1.743 40.201 38.487 -0.048 0.000 1.087 96 N HN 0.342 nan 8.380 nan 0.000 0.483 97 V N 1.537 121.381 119.914 -0.117 0.000 2.465 97 V HA 0.299 4.419 4.120 -0.001 0.000 0.279 97 V C 0.513 176.561 176.094 -0.077 0.000 1.045 97 V CA -0.237 61.979 62.300 -0.140 0.000 0.938 97 V CB 1.261 32.959 31.823 -0.208 0.000 0.986 97 V HN 0.648 nan 8.190 nan 0.000 0.467 98 S N 6.211 121.879 115.700 -0.053 0.000 2.571 98 S HA 0.645 5.115 4.470 -0.001 0.000 0.238 98 S C -1.024 173.576 174.600 0.000 0.000 1.153 98 S CA -0.455 57.730 58.200 -0.025 0.000 1.141 98 S CB 0.110 63.298 63.200 -0.020 0.000 1.133 98 S HN 0.545 nan 8.310 nan 0.000 0.464 99 I N 2.960 123.540 120.570 0.017 0.000 2.689 99 I HA 0.552 4.721 4.170 -0.001 0.000 0.299 99 I C -0.392 175.752 176.117 0.046 0.000 1.059 99 I CA -0.660 60.669 61.300 0.048 0.000 1.055 99 I CB 2.336 40.396 38.000 0.100 0.000 1.243 99 I HN 0.540 nan 8.210 nan 0.000 0.425 100 E N 4.060 124.291 120.200 0.052 0.000 2.283 100 E HA 0.359 4.708 4.350 -0.001 0.000 0.258 100 E C -1.939 174.699 176.600 0.062 0.000 0.893 100 E CA -0.489 55.944 56.400 0.054 0.000 0.798 100 E CB 1.889 31.614 29.700 0.040 0.000 1.242 100 E HN 0.601 nan 8.360 nan 0.000 0.414 101 D N 2.357 122.804 120.400 0.079 0.000 2.780 101 D HA 0.305 4.945 4.640 -0.001 0.000 0.242 101 D C 0.238 176.591 176.300 0.088 0.000 1.135 101 D CA -0.478 53.571 54.000 0.082 0.000 0.859 101 D CB 1.145 42.003 40.800 0.095 0.000 1.530 101 D HN 0.347 nan 8.370 nan 0.000 0.493 102 R N 2.472 123.019 120.500 0.079 0.000 2.362 102 R HA 0.153 4.492 4.340 -0.001 0.000 0.227 102 R C 0.821 177.189 176.300 0.114 0.000 0.905 102 R CA 0.103 56.253 56.100 0.084 0.000 1.067 102 R CB 0.573 30.910 30.300 0.062 0.000 1.078 102 R HN 0.292 nan 8.270 nan 0.000 0.516 103 V N 1.940 121.928 119.914 0.123 0.000 2.492 103 V HA 0.037 4.157 4.120 -0.001 0.000 0.241 103 V C 1.477 177.712 176.094 0.234 0.000 1.041 103 V CA 0.560 62.963 62.300 0.172 0.000 1.057 103 V CB -0.092 31.778 31.823 0.078 0.000 0.711 103 V HN 0.203 nan 8.190 nan 0.000 0.468 104 I N -1.024 119.643 120.570 0.162 0.000 3.004 104 I HA 0.507 4.676 4.170 -0.001 0.000 0.287 104 I C 0.135 176.370 176.117 0.196 0.000 1.144 104 I CA 0.481 61.893 61.300 0.187 0.000 1.353 104 I CB 0.866 38.961 38.000 0.158 0.000 1.417 104 I HN 0.133 nan 8.210 nan 0.000 0.602 105 S N 2.491 118.301 115.700 0.184 0.000 2.607 105 S HA 0.549 5.018 4.470 -0.001 0.000 0.273 105 S C -0.095 174.548 174.600 0.071 0.000 1.148 105 S CA -0.885 57.394 58.200 0.131 0.000 0.833 105 S CB 1.638 64.918 63.200 0.133 0.000 1.130 105 S HN 0.718 nan 8.310 nan 0.000 0.470 106 L N 2.213 123.464 121.223 0.047 0.000 2.640 106 L HA 0.374 4.713 4.340 -0.001 0.000 0.230 106 L C 0.321 177.191 176.870 -0.001 0.000 1.123 106 L CA 0.031 54.871 54.840 0.000 0.000 0.900 106 L CB 0.273 42.340 42.059 0.012 0.000 1.146 106 L HN 0.712 nan 8.230 nan 0.000 0.484 107 S N -1.808 113.905 115.700 0.021 0.000 2.588 107 S HA 0.800 5.270 4.470 -0.001 0.000 0.269 107 S C -0.155 174.462 174.600 0.028 0.000 1.157 107 S CA -0.111 58.098 58.200 0.016 0.000 0.824 107 S CB 2.143 65.350 63.200 0.012 0.000 1.126 107 S HN 0.314 nan 8.310 nan 0.000 0.464 108 G N 1.612 110.426 108.800 0.022 0.000 2.499 108 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.232 108 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.232 108 G C 0.246 175.174 174.900 0.046 0.000 1.251 108 G CA 0.404 45.516 45.100 0.021 0.000 0.917 108 G HN 0.880 nan 8.290 nan 0.000 0.580 109 E N -0.506 119.713 120.200 0.031 0.000 2.107 109 E HA 0.018 4.368 4.350 -0.001 0.000 0.191 109 E C 1.730 178.492 176.600 0.270 0.000 0.982 109 E CA 1.102 57.555 56.400 0.088 0.000 0.809 109 E CB -0.045 29.662 29.700 0.011 0.000 0.756 109 E HN 0.656 nan 8.360 nan 0.000 0.459 110 H N -0.119 119.039 119.070 0.147 0.000 2.538 110 H HA 0.184 4.739 4.556 -0.001 0.000 0.286 110 H C 0.304 175.760 175.328 0.214 0.000 1.035 110 H CA -0.798 55.391 56.048 0.235 0.000 1.169 110 H CB 0.506 30.367 29.762 0.163 0.000 1.417 110 H HN -0.077 nan 8.280 nan 0.000 0.567 111 S N 1.588 117.410 115.700 0.204 0.000 2.563 111 S HA -0.021 4.448 4.470 -0.001 0.000 0.294 111 S C 1.345 175.898 174.600 -0.078 0.000 1.279 111 S CA -0.332 57.898 58.200 0.049 0.000 1.069 111 S CB 0.123 63.324 63.200 0.003 0.000 0.828 111 S HN 0.562 nan 8.310 nan 0.000 0.497 112 I N 3.158 123.651 120.570 -0.128 0.000 4.082 112 I HA 0.391 4.560 4.170 -0.001 0.000 0.337 112 I C -0.230 175.721 176.117 -0.276 0.000 1.352 112 I CA -0.620 60.526 61.300 -0.257 0.000 1.097 112 I CB 0.086 37.974 38.000 -0.186 0.000 1.048 112 I HN 0.371 nan 8.210 nan 0.000 0.393 113 I N 4.083 124.521 120.570 -0.220 0.000 2.742 113 I HA 0.103 4.273 4.170 -0.001 0.000 0.287 113 I C 1.492 177.508 176.117 -0.170 0.000 1.186 113 I CA 1.449 62.632 61.300 -0.196 0.000 1.417 113 I CB -0.506 37.415 38.000 -0.133 0.000 1.377 113 I HN 0.639 nan 8.210 nan 0.000 0.556 114 G N 6.250 114.956 108.800 -0.156 0.000 2.176 114 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.232 114 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.232 114 G C 0.552 175.376 174.900 -0.127 0.000 0.986 114 G CA -0.297 44.732 45.100 -0.118 0.000 0.643 114 G HN 0.572 nan 8.290 nan 0.000 0.522 115 R N -0.519 119.871 120.500 -0.183 0.000 2.867 115 R HA 0.747 5.087 4.340 -0.001 0.000 0.227 115 R C -0.685 175.545 176.300 -0.116 0.000 1.372 115 R CA -0.351 55.643 56.100 -0.177 0.000 1.083 115 R CB 0.562 30.671 30.300 -0.318 0.000 1.596 115 R HN 0.109 nan 8.270 nan 0.000 0.522 116 T N 1.714 116.228 114.554 -0.066 0.000 2.824 116 T HA 0.362 4.711 4.350 -0.001 0.000 0.282 116 T C -0.365 174.329 174.700 -0.010 0.000 0.993 116 T CA -0.676 61.406 62.100 -0.029 0.000 0.967 116 T CB 1.185 70.048 68.868 -0.007 0.000 0.960 116 T HN 0.163 nan 8.240 nan 0.000 0.441 117 M N 3.630 123.215 119.600 -0.025 0.000 2.144 117 M HA 0.443 4.922 4.480 -0.001 0.000 0.356 117 M C -0.141 176.128 176.300 -0.051 0.000 1.217 117 M CA -0.804 54.461 55.300 -0.059 0.000 1.087 117 M CB 0.925 33.504 32.600 -0.035 0.000 1.609 117 M HN 0.471 nan 8.290 nan 0.000 0.467 118 V N 5.101 124.983 119.914 -0.054 0.000 2.588 118 V HA 0.638 4.757 4.120 -0.001 0.000 0.304 118 V C -1.307 174.808 176.094 0.036 0.000 1.042 118 V CA -0.808 61.427 62.300 -0.108 0.000 0.877 118 V CB 2.140 33.724 31.823 -0.398 0.000 0.996 118 V HN 0.646 nan 8.190 nan 0.000 0.425 119 V N 7.493 127.462 119.914 0.091 0.000 2.465 119 V HA 0.569 4.689 4.120 -0.001 0.000 0.279 119 V C -0.015 176.085 176.094 0.011 0.000 1.045 119 V CA -0.047 62.368 62.300 0.192 0.000 0.938 119 V CB 0.830 32.731 31.823 0.130 0.000 0.986 119 V HN 1.047 nan 8.190 nan 0.000 0.467 120 H N 3.890 123.065 119.070 0.176 0.000 2.570 120 H HA 0.305 4.860 4.556 -0.000 0.000 0.342 120 H C 0.636 176.102 175.328 0.229 0.000 1.245 120 H CA -0.097 56.066 56.048 0.192 0.000 1.318 120 H CB 1.929 31.839 29.762 0.248 0.000 1.694 120 H HN 0.807 nan 8.280 nan 0.000 0.592 121 E N 1.080 121.484 120.200 0.340 0.000 2.046 121 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 121 E C -0.320 176.456 176.600 0.295 0.000 0.982 121 E CA 1.018 57.585 56.400 0.279 0.000 0.800 121 E CB 0.393 30.203 29.700 0.184 0.000 0.756 121 E HN 0.429 nan 8.360 nan 0.000 0.449 122 K N 0.087 120.610 120.400 0.206 0.000 2.303 122 K HA 0.221 4.540 4.320 -0.001 0.000 0.233 122 K C -0.406 176.221 176.600 0.045 0.000 1.046 122 K CA -0.737 55.596 56.287 0.075 0.000 0.895 122 K CB 0.993 33.532 32.500 0.065 0.000 1.220 122 K HN -0.084 nan 8.250 nan 0.000 0.470 123 Q N 1.521 121.310 119.800 -0.019 0.000 2.332 123 Q HA -0.025 4.315 4.340 -0.001 0.000 0.263 123 Q C -0.822 175.216 176.000 0.064 0.000 0.979 123 Q CA -0.205 55.598 55.803 0.000 0.000 0.885 123 Q CB 0.801 29.523 28.738 -0.027 0.000 1.218 123 Q HN 0.386 nan 8.270 nan 0.000 0.405 124 D N 3.064 123.531 120.400 0.113 0.000 2.358 124 D HA -0.053 4.587 4.640 -0.001 0.000 0.258 124 D C -0.027 176.362 176.300 0.149 0.000 1.223 124 D CA -0.190 53.920 54.000 0.184 0.000 0.886 124 D CB 0.837 41.825 40.800 0.312 0.000 1.120 124 D HN 0.652 nan 8.370 nan 0.000 0.482 125 D N 3.921 124.395 120.400 0.122 0.000 2.352 125 D HA -0.086 4.553 4.640 -0.001 0.000 0.232 125 D C 1.212 177.582 176.300 0.118 0.000 1.055 125 D CA -0.140 53.914 54.000 0.091 0.000 0.891 125 D CB -0.628 40.204 40.800 0.053 0.000 0.897 125 D HN 0.587 nan 8.370 nan 0.000 0.529 126 L N -1.369 119.975 121.223 0.201 0.000 4.001 126 L HA -0.249 4.091 4.340 -0.001 0.000 0.413 126 L C 1.371 178.295 176.870 0.090 0.000 1.185 126 L CA 0.259 55.171 54.840 0.121 0.000 0.963 126 L CB -2.224 39.859 42.059 0.040 0.000 1.976 126 L HN 0.426 nan 8.230 nan 0.000 0.939 127 G N -0.633 108.311 108.800 0.239 0.000 2.179 127 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 127 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 127 G C 0.541 175.474 174.900 0.054 0.000 0.977 127 G CA 0.564 45.758 45.100 0.157 0.000 0.641 127 G HN 0.538 nan 8.290 nan 0.000 0.533 128 K N 0.446 120.872 120.400 0.044 0.000 2.681 128 K HA 0.416 4.735 4.320 -0.001 0.000 0.211 128 K C 1.734 178.345 176.600 0.018 0.000 1.075 128 K CA 0.234 56.533 56.287 0.021 0.000 1.141 128 K CB 0.906 33.414 32.500 0.014 0.000 0.896 128 K HN 0.267 nan 8.250 nan 0.000 0.470 129 G N 0.511 109.323 108.800 0.020 0.000 3.042 129 G HA2 0.120 4.079 3.960 -0.001 0.000 0.212 129 G HA3 0.120 4.079 3.960 -0.001 0.000 0.212 129 G C 0.957 175.860 174.900 0.005 0.000 1.166 129 G CA 0.237 45.344 45.100 0.012 0.000 0.767 129 G HN 0.420 nan 8.290 nan 0.000 0.546 130 G N 0.229 109.031 108.800 0.003 0.000 2.147 130 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 130 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 130 G C 0.078 174.976 174.900 -0.002 0.000 1.005 130 G CA 0.520 45.620 45.100 0.000 0.000 0.713 130 G HN 1.072 nan 8.290 nan 0.000 0.515 131 N N -1.675 117.022 118.700 -0.005 0.000 2.831 131 N HA 0.474 5.213 4.740 -0.001 0.000 0.276 131 N C 0.591 176.093 175.510 -0.013 0.000 1.416 131 N CA -0.429 52.616 53.050 -0.008 0.000 0.799 131 N CB 0.531 39.013 38.487 -0.009 0.000 1.554 131 N HN 0.009 nan 8.380 nan 0.000 0.541 132 E N -0.438 119.753 120.200 -0.015 0.000 2.072 132 E HA -0.228 4.122 4.350 -0.001 0.000 0.191 132 E C 0.770 177.349 176.600 -0.034 0.000 0.985 132 E CA 1.114 57.503 56.400 -0.019 0.000 0.801 132 E CB 0.092 29.782 29.700 -0.016 0.000 0.750 132 E HN 0.647 nan 8.360 nan 0.000 0.452 133 E N 0.563 120.739 120.200 -0.039 0.000 2.097 133 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 133 E C 1.968 178.510 176.600 -0.095 0.000 1.000 133 E CA 1.606 57.967 56.400 -0.064 0.000 0.804 133 E CB -0.519 29.152 29.700 -0.048 0.000 0.740 133 E HN 0.097 nan 8.360 nan 0.000 0.454 134 S N -1.099 114.563 115.700 -0.063 0.000 2.359 134 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 134 S C 1.978 176.549 174.600 -0.048 0.000 1.035 134 S CA 2.262 60.428 58.200 -0.057 0.000 1.018 134 S CB -0.809 62.386 63.200 -0.008 0.000 0.876 134 S HN 0.627 nan 8.310 nan 0.000 0.448 135 T N -2.114 112.428 114.554 -0.020 0.000 3.160 135 T HA 0.209 4.559 4.350 -0.001 0.000 0.257 135 T C 1.408 176.120 174.700 0.021 0.000 1.147 135 T CA 0.725 62.834 62.100 0.015 0.000 1.064 135 T CB -0.039 68.832 68.868 0.004 0.000 0.949 135 T HN 0.316 nan 8.240 nan 0.000 0.526 136 K N 0.853 121.211 120.400 -0.071 0.000 2.273 136 K HA 0.166 4.485 4.320 -0.001 0.000 0.206 136 K C 2.276 178.645 176.600 -0.386 0.000 1.072 136 K CA 1.112 57.333 56.287 -0.111 0.000 0.953 136 K CB 0.489 32.908 32.500 -0.135 0.000 1.043 136 K HN 0.442 nan 8.250 nan 0.000 0.477 137 T N -4.111 110.120 114.554 -0.538 0.000 3.016 137 T HA 0.245 4.595 4.350 -0.001 0.000 0.271 137 T C 1.147 175.372 174.700 -0.793 0.000 0.968 137 T CA 0.326 61.975 62.100 -0.751 0.000 0.891 137 T CB 1.049 69.674 68.868 -0.405 0.000 1.149 137 T HN 0.263 nan 8.240 nan 0.000 0.524 138 G N 2.615 110.955 108.800 -0.767 0.000 2.153 138 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.252 138 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.252 138 G C 0.399 175.226 174.900 -0.123 0.000 0.994 138 G CA 0.102 44.964 45.100 -0.397 0.000 0.698 138 G HN 0.648 nan 8.290 nan 0.000 0.521 139 N N -2.241 116.381 118.700 -0.130 0.000 2.714 139 N HA -0.270 4.469 4.740 -0.001 0.000 0.250 139 N C 1.420 176.929 175.510 -0.001 0.000 1.117 139 N CA 1.540 54.563 53.050 -0.045 0.000 0.719 139 N CB -1.329 37.148 38.487 -0.017 0.000 1.081 139 N HN 1.572 nan 8.380 nan 0.000 0.557 140 A N -0.229 122.585 122.820 -0.010 0.000 2.208 140 A HA 0.449 4.768 4.320 -0.001 0.000 0.209 140 A C 1.579 179.254 177.584 0.152 0.000 1.161 140 A CA 1.698 53.775 52.037 0.067 0.000 0.782 140 A CB -0.116 18.919 19.000 0.057 0.000 0.816 140 A HN 1.155 nan 8.150 nan 0.000 0.477 141 G N -0.359 108.517 108.800 0.128 0.000 2.512 141 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.240 141 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.240 141 G C 0.364 175.434 174.900 0.282 0.000 1.246 141 G CA 0.260 45.460 45.100 0.167 0.000 0.919 141 G HN 1.673 nan 8.290 nan 0.000 0.577 142 S N -0.001 115.827 115.700 0.213 0.000 2.600 142 S HA 0.603 5.073 4.470 -0.001 0.000 0.265 142 S C 0.407 175.090 174.600 0.138 0.000 1.325 142 S CA 0.099 58.400 58.200 0.168 0.000 1.002 142 S CB 1.076 64.331 63.200 0.092 0.000 0.921 142 S HN 0.821 nan 8.310 nan 0.000 0.554 143 R N 1.369 121.872 120.500 0.006 0.000 2.196 143 R HA 0.330 4.669 4.340 -0.001 0.000 0.340 143 R C 0.375 176.610 176.300 -0.108 0.000 1.043 143 R CA -0.310 55.677 56.100 -0.188 0.000 0.883 143 R CB 0.242 30.409 30.300 -0.222 0.000 1.078 143 R HN 0.633 nan 8.270 nan 0.000 0.462 144 L N 1.427 122.588 121.223 -0.104 0.000 2.209 144 L HA 0.215 4.555 4.340 -0.001 0.000 0.207 144 L C 0.772 177.602 176.870 -0.066 0.000 1.094 144 L CA 0.483 55.287 54.840 -0.060 0.000 0.790 144 L CB 0.098 42.126 42.059 -0.051 0.000 0.932 144 L HN 0.666 nan 8.230 nan 0.000 0.447 145 A N -0.897 121.873 122.820 -0.083 0.000 2.594 145 A HA 0.581 4.900 4.320 -0.001 0.000 0.296 145 A C -1.172 176.374 177.584 -0.062 0.000 1.056 145 A CA -0.621 51.380 52.037 -0.060 0.000 0.693 145 A CB 0.981 19.957 19.000 -0.040 0.000 1.278 145 A HN 0.205 nan 8.150 nan 0.000 0.408 146 C N -0.555 118.716 119.300 -0.049 0.000 3.321 146 C HA 1.064 5.523 4.460 -0.001 0.000 0.329 146 C C 0.084 175.061 174.990 -0.022 0.000 1.394 146 C CA -0.017 58.972 59.018 -0.048 0.000 1.291 146 C CB 1.237 28.917 27.740 -0.100 0.000 1.606 146 C HN 2.537 nan 8.230 nan 0.000 0.463 147 G N 0.093 108.885 108.800 -0.014 0.000 2.703 147 G HA2 0.613 4.572 3.960 -0.001 0.000 0.294 147 G HA3 0.613 4.572 3.960 -0.001 0.000 0.294 147 G C -1.490 173.400 174.900 -0.017 0.000 1.451 147 G CA -0.481 44.614 45.100 -0.008 0.000 0.869 147 G HN 1.301 nan 8.290 nan 0.000 0.516 148 V N 1.515 121.413 119.914 -0.026 0.000 2.614 148 V HA 0.255 4.374 4.120 -0.001 0.000 0.291 148 V C 0.616 176.672 176.094 -0.063 0.000 1.049 148 V CA -0.183 62.091 62.300 -0.044 0.000 1.038 148 V CB 1.174 32.973 31.823 -0.039 0.000 0.980 148 V HN 0.530 nan 8.190 nan 0.000 0.481 149 I N 4.203 124.704 120.570 -0.115 0.000 2.337 149 I HA 0.478 4.648 4.170 -0.001 0.000 0.291 149 I C 0.907 176.923 176.117 -0.169 0.000 1.046 149 I CA 0.464 61.647 61.300 -0.195 0.000 1.324 149 I CB 0.758 38.533 38.000 -0.374 0.000 1.409 149 I HN 0.753 nan 8.210 nan 0.000 0.494 150 G N 6.397 115.122 108.800 -0.126 0.000 2.511 150 G HA2 0.675 4.635 3.960 -0.001 0.000 0.318 150 G HA3 0.675 4.635 3.960 -0.001 0.000 0.318 150 G C -0.476 174.381 174.900 -0.072 0.000 1.210 150 G CA -0.847 44.202 45.100 -0.085 0.000 0.969 150 G HN 0.463 nan 8.290 nan 0.000 0.484 151 I N 1.003 121.544 120.570 -0.049 0.000 2.618 151 I HA 0.339 4.509 4.170 -0.001 0.000 0.284 151 I C 0.850 176.970 176.117 0.006 0.000 1.146 151 I CA 0.255 61.541 61.300 -0.022 0.000 1.425 151 I CB 1.033 39.023 38.000 -0.018 0.000 1.383 151 I HN 0.507 nan 8.210 nan 0.000 0.562 152 A N 6.328 129.167 122.820 0.032 0.000 2.423 152 A HA 0.593 4.912 4.320 -0.001 0.000 0.304 152 A C -0.463 177.154 177.584 0.055 0.000 1.104 152 A CA -0.734 51.337 52.037 0.056 0.000 0.757 152 A CB 1.446 20.508 19.000 0.102 0.000 1.313 152 A HN 0.741 nan 8.150 nan 0.000 0.423 153 Q N 0.000 119.833 119.800 0.054 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 153 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481