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 1e2y_1_A DATA FIRST_RESID 4 DATA SEQUENCE GAAKLNHPAP EFDDXALXPN GTFKKVSLSS YKGKYVVLFF YPXDFTFVCP DATA SEQUENCE TEIIQFSDDA KRFAEINTEV ISCSCDSEYS HLQWTSVDRK KGGLGPXAIP DATA SEQUENCE XLADKTKAIA RAYGVLDEDS GVAYRGVFII DPNGKLRQII INDXPIGRNV DATA SEQUENCE EEVIRLVEAL QFVEEHG 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.853 174.900 -0.079 0.000 0.946 4 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 5 A N -0.383 122.387 122.820 -0.082 0.000 2.524 5 A HA 0.668 4.988 4.320 -0.000 0.000 0.250 5 A C 0.765 178.263 177.584 -0.143 0.000 1.078 5 A CA 0.949 52.935 52.037 -0.083 0.000 0.761 5 A CB 0.099 19.052 19.000 -0.078 0.000 1.012 5 A HN 2.422 nan 8.150 nan 0.000 0.500 6 A N 3.964 126.719 122.820 -0.108 0.000 2.771 6 A HA 0.496 4.816 4.320 -0.000 0.000 0.301 6 A C -0.243 177.340 177.584 -0.002 0.000 1.194 6 A CA -0.633 51.313 52.037 -0.151 0.000 0.837 6 A CB 0.332 19.174 19.000 -0.264 0.000 1.438 6 A HN 0.760 nan 8.150 nan 0.000 0.436 7 K N 0.634 121.069 120.400 0.058 0.000 2.106 7 K HA 0.658 4.978 4.320 -0.000 0.000 0.246 7 K C -0.486 176.186 176.600 0.120 0.000 0.987 7 K CA -0.891 55.478 56.287 0.136 0.000 0.904 7 K CB 1.189 33.875 32.500 0.309 0.000 1.071 7 K HN 0.399 nan 8.250 nan 0.000 0.453 8 L N 2.533 123.793 121.223 0.062 0.000 2.436 8 L HA 0.074 4.414 4.340 -0.000 0.000 0.265 8 L C 0.694 177.495 176.870 -0.116 0.000 1.168 8 L CA 0.655 55.505 54.840 0.018 0.000 0.815 8 L CB -0.070 42.001 42.059 0.020 0.000 1.109 8 L HN 0.669 nan 8.230 nan 0.000 0.462 9 N N 0.579 119.237 118.700 -0.070 0.000 2.713 9 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 9 N C -0.527 174.867 175.510 -0.194 0.000 1.117 9 N CA 0.853 53.823 53.050 -0.132 0.000 0.770 9 N CB -1.033 37.344 38.487 -0.183 0.000 1.137 9 N HN 0.566 nan 8.380 nan 0.000 0.566 10 H N -0.342 118.741 119.070 0.023 0.000 2.538 10 H HA 0.320 4.876 4.556 -0.000 0.000 0.353 10 H C -2.110 173.219 175.328 0.002 0.000 1.109 10 H CA -1.679 54.373 56.048 0.005 0.000 1.192 10 H CB 1.520 31.278 29.762 -0.007 0.000 1.555 10 H HN -0.066 nan 8.280 nan 0.000 0.518 11 P HA -0.058 nan 4.420 nan 0.000 0.257 11 P C -0.082 177.242 177.300 0.040 0.000 1.162 11 P CA 0.137 63.274 63.100 0.062 0.000 0.762 11 P CB 0.183 31.902 31.700 0.032 0.000 0.753 12 A N 6.473 129.324 122.820 0.051 0.000 2.507 12 A HA 0.235 4.555 4.320 -0.000 0.000 0.235 12 A C -1.867 175.713 177.584 -0.007 0.000 1.070 12 A CA -0.936 51.125 52.037 0.041 0.000 0.768 12 A CB -1.435 17.670 19.000 0.175 0.000 1.011 12 A HN 0.422 nan 8.150 nan 0.000 0.502 13 P HA 0.181 nan 4.420 nan 0.000 0.267 13 P C -0.325 177.038 177.300 0.106 0.000 1.209 13 P CA 0.154 63.184 63.100 -0.116 0.000 0.763 13 P CB 0.471 31.911 31.700 -0.434 0.000 0.816 14 E N 3.818 124.040 120.200 0.038 0.000 2.376 14 E HA 0.229 4.579 4.350 -0.000 0.000 0.266 14 E C -0.936 175.729 176.600 0.110 0.000 1.009 14 E CA 0.022 56.420 56.400 -0.003 0.000 0.902 14 E CB -0.146 29.529 29.700 -0.042 0.000 0.972 14 E HN 0.294 nan 8.360 nan 0.000 0.439 15 F N 1.736 121.738 119.950 0.087 0.000 2.532 15 F HA 0.677 5.204 4.527 -0.000 0.000 0.321 15 F C -0.811 175.017 175.800 0.047 0.000 1.089 15 F CA -1.275 56.766 58.000 0.069 0.000 0.926 15 F CB 1.748 40.781 39.000 0.055 0.000 1.168 15 F HN 0.216 nan 8.300 nan 0.000 0.459 16 D N 2.386 122.940 120.400 0.256 0.000 2.365 16 D HA 0.276 4.916 4.640 -0.000 0.000 0.235 16 D C -1.899 174.486 176.300 0.141 0.000 1.368 16 D CA 0.160 54.251 54.000 0.151 0.000 1.001 16 D CB 1.306 42.138 40.800 0.054 0.000 1.364 16 D HN 0.808 nan 8.370 nan 0.000 0.577 23 N N 0.984 119.694 118.700 0.016 0.000 2.004 23 N HA -0.026 4.714 4.740 -0.000 0.000 0.196 23 N C 1.311 176.807 175.510 -0.022 0.000 1.064 23 N CA 2.313 55.361 53.050 -0.004 0.000 0.855 23 N CB -0.867 37.615 38.487 -0.008 0.000 1.056 23 N HN 0.345 nan 8.380 nan 0.000 0.423 24 G N -1.098 107.676 108.800 -0.043 0.000 4.616 24 G HA2 0.038 3.998 3.960 -0.000 0.000 0.214 24 G HA3 0.038 3.998 3.960 -0.000 0.000 0.214 24 G C -0.179 174.600 174.900 -0.201 0.000 0.653 24 G CA 0.019 45.056 45.100 -0.104 0.000 0.816 24 G HN 0.452 nan 8.290 nan 0.000 0.601 25 T N 0.834 115.320 114.554 -0.113 0.000 2.788 25 T HA 0.576 4.925 4.350 -0.000 0.000 0.287 25 T C -0.798 173.899 174.700 -0.005 0.000 1.007 25 T CA 0.181 62.213 62.100 -0.113 0.000 1.005 25 T CB 1.209 70.070 68.868 -0.012 0.000 1.012 25 T HN -0.028 nan 8.240 nan 0.000 0.530 26 F N 1.613 121.556 119.950 -0.012 0.000 2.382 26 F HA 0.516 5.043 4.527 -0.000 0.000 0.361 26 F C 0.360 176.170 175.800 0.016 0.000 1.109 26 F CA -1.345 56.653 58.000 -0.004 0.000 1.031 26 F CB 1.046 40.030 39.000 -0.026 0.000 1.234 26 F HN 0.361 nan 8.300 nan 0.000 0.445 27 K N 3.075 123.606 120.400 0.219 0.000 2.371 27 K HA 0.384 4.704 4.320 -0.000 0.000 0.251 27 K C -0.774 175.887 176.600 0.101 0.000 0.934 27 K CA -0.872 55.493 56.287 0.129 0.000 0.798 27 K CB 1.942 34.500 32.500 0.097 0.000 1.204 27 K HN 0.507 nan 8.250 nan 0.000 0.427 28 K N 3.700 124.146 120.400 0.077 0.000 2.310 28 K HA 0.174 4.494 4.320 -0.000 0.000 0.290 28 K C -0.949 175.700 176.600 0.083 0.000 1.077 28 K CA -0.507 55.821 56.287 0.069 0.000 0.922 28 K CB 0.737 33.267 32.500 0.050 0.000 1.057 28 K HN 0.312 nan 8.250 nan 0.000 0.479 29 V N 3.162 123.152 119.914 0.126 0.000 2.617 29 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 29 V C 0.021 176.240 176.094 0.208 0.000 1.048 29 V CA -0.592 61.813 62.300 0.175 0.000 0.964 29 V CB 1.466 33.449 31.823 0.267 0.000 1.004 29 V HN 0.905 nan 8.190 nan 0.000 0.466 30 S N 3.359 119.126 115.700 0.111 0.000 2.542 30 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 30 S C 0.232 174.665 174.600 -0.279 0.000 1.089 30 S CA -0.624 57.523 58.200 -0.087 0.000 0.961 30 S CB 1.806 64.959 63.200 -0.077 0.000 1.062 30 S HN 0.608 nan 8.310 nan 0.000 0.483 31 L N 3.587 124.267 121.223 -0.905 0.000 2.201 31 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 31 L C 2.407 179.172 176.870 -0.174 0.000 1.105 31 L CA 2.476 56.851 54.840 -0.775 0.000 0.775 31 L CB -0.730 40.716 42.059 -1.022 0.000 0.913 31 L HN 0.950 nan 8.230 nan 0.000 0.440 32 S N -2.417 113.188 115.700 -0.159 0.000 2.453 32 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 32 S C 1.960 176.540 174.600 -0.033 0.000 1.005 32 S CA 0.957 59.117 58.200 -0.067 0.000 0.949 32 S CB -0.622 62.536 63.200 -0.070 0.000 0.774 32 S HN 0.487 nan 8.310 nan 0.000 0.510 33 S N 1.211 116.881 115.700 -0.050 0.000 2.383 33 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 33 S C 1.136 175.637 174.600 -0.166 0.000 1.030 33 S CA 1.443 59.563 58.200 -0.134 0.000 1.002 33 S CB -0.619 62.437 63.200 -0.241 0.000 0.829 33 S HN 0.754 nan 8.310 nan 0.000 0.467 34 Y N 1.280 121.559 120.300 -0.034 0.000 2.529 34 Y HA 0.230 4.779 4.550 -0.000 0.000 0.290 34 Y C 0.928 176.818 175.900 -0.016 0.000 1.177 34 Y CA -0.198 57.899 58.100 -0.004 0.000 1.305 34 Y CB -0.324 38.149 38.460 0.022 0.000 1.047 34 Y HN 0.054 nan 8.280 nan 0.000 0.522 35 K N 0.933 121.382 120.400 0.081 0.000 2.367 35 K HA 0.139 4.459 4.320 -0.000 0.000 0.275 35 K C 0.955 177.571 176.600 0.027 0.000 1.125 35 K CA 1.210 57.518 56.287 0.035 0.000 1.133 35 K CB -0.555 31.947 32.500 0.004 0.000 0.875 35 K HN 0.547 nan 8.250 nan 0.000 0.467 36 G N 3.501 112.315 108.800 0.024 0.000 2.901 36 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.194 36 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.194 36 G C -0.465 174.460 174.900 0.042 0.000 1.020 36 G CA -0.486 44.627 45.100 0.022 0.000 0.787 36 G HN 0.531 nan 8.290 nan 0.000 0.477 37 K N -0.358 120.092 120.400 0.084 0.000 2.306 37 K HA 0.683 5.003 4.320 -0.000 0.000 0.236 37 K C -1.088 175.574 176.600 0.104 0.000 1.013 37 K CA -0.989 55.385 56.287 0.145 0.000 0.857 37 K CB 1.583 34.213 32.500 0.217 0.000 1.214 37 K HN 0.036 nan 8.250 nan 0.000 0.449 38 Y N 0.392 120.760 120.300 0.114 0.000 2.309 38 Y HA 0.248 4.798 4.550 -0.000 0.000 0.327 38 Y C 0.101 176.036 175.900 0.057 0.000 1.172 38 Y CA -0.353 57.803 58.100 0.094 0.000 1.280 38 Y CB 1.168 39.692 38.460 0.106 0.000 1.234 38 Y HN 0.092 nan 8.280 nan 0.000 0.512 39 V N 3.401 123.402 119.914 0.144 0.000 2.769 39 V HA 0.492 4.612 4.120 -0.000 0.000 0.312 39 V C -0.912 175.183 176.094 0.002 0.000 1.061 39 V CA -1.033 61.256 62.300 -0.017 0.000 0.931 39 V CB 2.021 33.746 31.823 -0.163 0.000 1.010 39 V HN 0.410 nan 8.190 nan 0.000 0.433 40 V N 4.944 124.799 119.914 -0.099 0.000 2.349 40 V HA 0.409 4.528 4.120 -0.000 0.000 0.284 40 V C -0.611 175.430 176.094 -0.089 0.000 1.014 40 V CA -0.386 61.864 62.300 -0.083 0.000 0.826 40 V CB 1.435 33.111 31.823 -0.245 0.000 1.009 40 V HN 0.660 nan 8.190 nan 0.000 0.431 41 L N 7.669 128.864 121.223 -0.046 0.000 2.289 41 L HA 0.809 5.149 4.340 -0.000 0.000 0.285 41 L C -0.782 176.058 176.870 -0.049 0.000 1.049 41 L CA -0.025 54.691 54.840 -0.206 0.000 0.804 41 L CB 1.048 42.890 42.059 -0.361 0.000 1.195 41 L HN 0.553 nan 8.230 nan 0.000 0.428 42 F N 3.283 122.949 119.950 -0.474 0.000 2.591 42 F HA 0.774 5.301 4.527 -0.000 0.000 0.309 42 F C -1.703 173.896 175.800 -0.335 0.000 1.098 42 F CA -1.494 56.322 58.000 -0.307 0.000 0.937 42 F CB 0.760 39.439 39.000 -0.536 0.000 1.250 42 F HN 0.253 nan 8.300 nan 0.000 0.447 43 F N 2.320 122.173 119.950 -0.162 0.000 2.541 43 F HA 0.759 5.286 4.527 -0.000 0.000 0.331 43 F C -0.631 175.148 175.800 -0.035 0.000 1.057 43 F CA -1.299 56.556 58.000 -0.242 0.000 0.975 43 F CB 1.766 40.688 39.000 -0.130 0.000 1.246 43 F HN 0.629 nan 8.300 nan 0.000 0.484 44 Y N -1.145 119.191 120.300 0.060 0.000 2.513 44 Y HA 0.734 5.284 4.550 -0.000 0.000 0.340 44 Y C -3.291 172.622 175.900 0.022 0.000 1.055 44 Y CA -3.353 54.775 58.100 0.047 0.000 1.020 44 Y CB 0.453 38.927 38.460 0.023 0.000 1.301 44 Y HN 0.284 nan 8.280 nan 0.000 0.453 48 F N 2.331 121.784 119.950 -0.829 0.000 2.811 48 F HA 0.303 4.830 4.527 -0.000 0.000 0.292 48 F C 0.579 176.263 175.800 -0.194 0.000 1.240 48 F CA 0.146 57.761 58.000 -0.642 0.000 1.422 48 F CB -0.781 38.025 39.000 -0.323 0.000 1.045 48 F HN -0.301 nan 8.300 nan 0.000 0.512 49 T N 2.277 116.757 114.554 -0.122 0.000 2.891 49 T HA -0.169 4.181 4.350 -0.000 0.000 0.296 49 T C 1.495 176.316 174.700 0.202 0.000 1.025 49 T CA 0.009 62.180 62.100 0.118 0.000 1.149 49 T CB 0.091 68.945 68.868 -0.024 0.000 1.007 49 T HN 0.388 nan 8.240 nan 0.000 0.528 50 F N 2.437 122.430 119.950 0.071 0.000 2.204 50 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 50 F C 0.717 176.579 175.800 0.104 0.000 1.058 50 F CA 0.422 58.472 58.000 0.083 0.000 1.313 50 F CB -1.336 37.698 39.000 0.057 0.000 1.051 50 F HN 0.327 nan 8.300 nan 0.000 0.505 51 V N -3.939 115.784 119.914 -0.319 0.000 3.150 51 V HA 0.305 4.425 4.120 -0.000 0.000 0.312 51 V C 0.617 176.599 176.094 -0.186 0.000 1.556 51 V CA -1.246 60.926 62.300 -0.213 0.000 0.987 51 V CB 0.788 32.447 31.823 -0.273 0.000 1.030 51 V HN 0.162 nan 8.190 nan 0.000 0.483 52 C N 0.659 119.882 119.300 -0.130 0.000 4.454 52 C HA -0.061 4.399 4.460 -0.000 0.000 0.298 52 C C -1.281 173.733 174.990 0.040 0.000 1.384 52 C CA 0.740 59.727 59.018 -0.051 0.000 2.002 52 C CB -2.256 25.431 27.740 -0.088 0.000 1.249 52 C HN 0.821 nan 8.230 nan 0.000 0.783 53 P HA 0.009 nan 4.420 nan 0.000 0.233 53 P C 1.634 178.905 177.300 -0.048 0.000 1.157 53 P CA 1.872 64.978 63.100 0.010 0.000 0.876 53 P CB -0.169 31.508 31.700 -0.039 0.000 0.947 54 T N -0.692 113.845 114.554 -0.027 0.000 2.624 54 T HA -0.332 4.018 4.350 -0.000 0.000 0.266 54 T C 1.802 176.497 174.700 -0.007 0.000 1.050 54 T CA 1.998 64.081 62.100 -0.030 0.000 1.163 54 T CB -1.320 67.535 68.868 -0.022 0.000 0.861 54 T HN 0.181 nan 8.240 nan 0.000 0.443 55 E N 0.946 121.167 120.200 0.036 0.000 2.031 55 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 55 E C 2.349 179.075 176.600 0.210 0.000 0.994 55 E CA 1.550 58.014 56.400 0.108 0.000 0.800 55 E CB -0.384 29.411 29.700 0.158 0.000 0.752 55 E HN 0.737 nan 8.360 nan 0.000 0.447 56 I N 0.983 121.659 120.570 0.177 0.000 2.151 56 I HA -0.332 3.837 4.170 -0.000 0.000 0.243 56 I C 2.554 178.759 176.117 0.146 0.000 1.080 56 I CA 1.223 62.648 61.300 0.209 0.000 1.339 56 I CB -0.427 37.525 38.000 -0.079 0.000 1.039 56 I HN 0.233 nan 8.210 nan 0.000 0.409 57 I N -0.016 120.556 120.570 0.003 0.000 2.099 57 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 57 I C 2.774 178.888 176.117 -0.005 0.000 1.066 57 I CA 1.267 62.547 61.300 -0.033 0.000 1.324 57 I CB -0.559 37.389 38.000 -0.086 0.000 1.037 57 I HN 0.330 nan 8.210 nan 0.000 0.401 58 Q N 0.418 120.194 119.800 -0.040 0.000 2.182 58 Q HA -0.262 4.078 4.340 -0.000 0.000 0.213 58 Q C 2.185 178.096 176.000 -0.148 0.000 1.000 58 Q CA 2.183 57.913 55.803 -0.122 0.000 0.889 58 Q CB -0.562 28.053 28.738 -0.204 0.000 0.932 58 Q HN 0.455 nan 8.270 nan 0.000 0.415 59 F N -0.151 119.724 119.950 -0.125 0.000 2.075 59 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 59 F C 2.901 178.685 175.800 -0.027 0.000 1.113 59 F CA 1.459 59.374 58.000 -0.141 0.000 1.218 59 F CB -0.849 37.863 39.000 -0.479 0.000 0.984 59 F HN 0.036 nan 8.300 nan 0.000 0.472 60 S N -0.165 115.634 115.700 0.166 0.000 2.374 60 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 60 S C 1.826 176.468 174.600 0.070 0.000 1.037 60 S CA 1.978 60.241 58.200 0.105 0.000 1.024 60 S CB -0.463 62.766 63.200 0.048 0.000 0.861 60 S HN 0.301 nan 8.310 nan 0.000 0.456 61 D N 1.099 121.516 120.400 0.029 0.000 2.077 61 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 61 D C 1.254 177.564 176.300 0.016 0.000 0.986 61 D CA 1.341 55.343 54.000 0.004 0.000 0.829 61 D CB -0.889 39.892 40.800 -0.032 0.000 0.983 61 D HN 0.479 nan 8.370 nan 0.000 0.453 62 D N 0.345 120.747 120.400 0.003 0.000 2.407 62 D HA 0.022 4.662 4.640 -0.000 0.000 0.234 62 D C 1.597 177.996 176.300 0.165 0.000 1.029 62 D CA 0.421 54.416 54.000 -0.007 0.000 0.937 62 D CB 0.012 40.741 40.800 -0.118 0.000 0.882 62 D HN 0.135 nan 8.370 nan 0.000 0.531 63 A N 0.586 123.521 122.820 0.192 0.000 1.908 63 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 63 A C 2.099 179.801 177.584 0.196 0.000 1.181 63 A CA 1.351 53.533 52.037 0.241 0.000 0.627 63 A CB -0.237 18.855 19.000 0.154 0.000 0.818 63 A HN 0.027 nan 8.150 nan 0.000 0.445 64 K N -0.307 120.156 120.400 0.105 0.000 1.991 64 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 64 K C 2.239 178.871 176.600 0.053 0.000 1.049 64 K CA 1.863 58.191 56.287 0.068 0.000 0.932 64 K CB -0.371 32.147 32.500 0.030 0.000 0.717 64 K HN 0.445 nan 8.250 nan 0.000 0.441 65 R N -1.022 119.476 120.500 -0.004 0.000 2.139 65 R HA -0.162 4.177 4.340 -0.000 0.000 0.243 65 R C 2.011 178.251 176.300 -0.100 0.000 1.145 65 R CA 1.623 57.669 56.100 -0.089 0.000 0.976 65 R CB -0.330 29.859 30.300 -0.185 0.000 0.866 65 R HN 0.141 nan 8.270 nan 0.000 0.449 66 F N 0.290 120.241 119.950 0.003 0.000 2.098 66 F HA -0.001 4.526 4.527 -0.000 0.000 0.294 66 F C 2.512 178.336 175.800 0.039 0.000 1.107 66 F CA 1.345 59.356 58.000 0.019 0.000 1.234 66 F CB -0.824 38.202 39.000 0.043 0.000 1.002 66 F HN 0.125 nan 8.300 nan 0.000 0.472 67 A N -0.426 122.548 122.820 0.258 0.000 1.948 67 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 67 A C 2.127 179.784 177.584 0.123 0.000 1.177 67 A CA 2.061 54.203 52.037 0.176 0.000 0.636 67 A CB -1.006 18.076 19.000 0.136 0.000 0.815 67 A HN 0.472 nan 8.150 nan 0.000 0.449 68 E N -1.418 118.832 120.200 0.084 0.000 2.209 68 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 68 E C 0.687 177.316 176.600 0.049 0.000 0.993 68 E CA 1.007 57.435 56.400 0.046 0.000 0.819 68 E CB -0.054 29.652 29.700 0.009 0.000 0.745 68 E HN 0.542 nan 8.360 nan 0.000 0.477 69 I N 0.692 121.302 120.570 0.067 0.000 3.731 69 I HA 0.088 4.258 4.170 -0.000 0.000 0.341 69 I C 0.135 176.314 176.117 0.103 0.000 1.532 69 I CA 0.285 61.620 61.300 0.058 0.000 1.163 69 I CB -0.748 37.259 38.000 0.012 0.000 1.339 69 I HN 0.116 nan 8.210 nan 0.000 0.449 70 N N 0.907 119.689 118.700 0.137 0.000 2.741 70 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 70 N C -0.448 175.216 175.510 0.256 0.000 1.112 70 N CA 0.852 54.014 53.050 0.187 0.000 0.750 70 N CB -0.597 38.016 38.487 0.210 0.000 1.119 70 N HN 0.593 nan 8.380 nan 0.000 0.561 71 T N -2.088 112.616 114.554 0.249 0.000 2.841 71 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 71 T C -0.520 174.302 174.700 0.203 0.000 1.000 71 T CA -0.799 61.459 62.100 0.264 0.000 0.977 71 T CB 2.662 71.698 68.868 0.280 0.000 0.979 71 T HN 0.251 nan 8.240 nan 0.000 0.446 72 E N 1.201 121.496 120.200 0.157 0.000 2.207 72 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 72 E C -0.701 175.877 176.600 -0.036 0.000 0.927 72 E CA -0.901 55.584 56.400 0.141 0.000 0.799 72 E CB 1.844 31.750 29.700 0.343 0.000 1.172 72 E HN 0.799 nan 8.360 nan 0.000 0.404 73 V N 3.127 123.012 119.914 -0.048 0.000 2.864 73 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 73 V C -0.912 175.174 176.094 -0.013 0.000 1.073 73 V CA -0.666 61.559 62.300 -0.124 0.000 0.956 73 V CB 1.610 33.309 31.823 -0.208 0.000 1.023 73 V HN 0.800 nan 8.190 nan 0.000 0.435 74 I N 3.410 123.962 120.570 -0.030 0.000 2.722 74 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 74 I C -0.143 175.827 176.117 -0.244 0.000 1.267 74 I CA 0.009 61.269 61.300 -0.066 0.000 1.036 74 I CB 2.288 40.205 38.000 -0.139 0.000 1.281 74 I HN 1.149 nan 8.210 nan 0.000 0.423 75 S N 6.372 121.847 115.700 -0.375 0.000 2.713 75 S HA 0.776 5.246 4.470 -0.000 0.000 0.277 75 S C -0.598 173.553 174.600 -0.749 0.000 1.168 75 S CA -0.305 57.308 58.200 -0.978 0.000 0.994 75 S CB 1.728 64.541 63.200 -0.644 0.000 1.054 75 S HN 0.960 nan 8.310 nan 0.000 0.555 76 C N 1.065 119.871 119.300 -0.824 0.000 3.279 76 C HA 0.737 5.197 4.460 -0.000 0.000 0.386 76 C C -0.810 173.707 174.990 -0.789 0.000 1.081 76 C CA 0.412 58.996 59.018 -0.723 0.000 1.192 76 C CB 0.477 27.599 27.740 -1.029 0.000 1.552 76 C HN 1.638 nan 8.230 nan 0.000 0.559 77 S N 2.690 118.063 115.700 -0.545 0.000 2.611 77 S HA 0.497 4.967 4.470 -0.000 0.000 0.268 77 S C -0.290 174.172 174.600 -0.230 0.000 1.156 77 S CA -0.371 57.494 58.200 -0.558 0.000 0.817 77 S CB 0.808 63.356 63.200 -1.087 0.000 1.122 77 S HN 1.100 nan 8.310 nan 0.000 0.466 78 C N 2.058 121.257 119.300 -0.168 0.000 2.377 78 C HA 0.400 4.860 4.460 -0.000 0.000 0.341 78 C C 0.198 175.125 174.990 -0.105 0.000 1.304 78 C CA -0.468 58.486 59.018 -0.107 0.000 1.690 78 C CB -2.478 25.218 27.740 -0.074 0.000 1.808 78 C HN 0.600 nan 8.230 nan 0.000 0.592 79 D N 0.920 121.251 120.400 -0.115 0.000 2.268 79 D HA 0.262 4.902 4.640 -0.000 0.000 0.249 79 D C 0.070 176.207 176.300 -0.271 0.000 1.008 79 D CA 0.257 54.184 54.000 -0.123 0.000 0.939 79 D CB 1.648 42.428 40.800 -0.035 0.000 1.170 79 D HN 0.330 nan 8.370 nan 0.000 0.468 80 S N -0.122 115.463 115.700 -0.192 0.000 2.572 80 S HA 0.008 4.478 4.470 -0.000 0.000 0.279 80 S C 1.330 175.750 174.600 -0.299 0.000 1.341 80 S CA -0.533 57.548 58.200 -0.198 0.000 1.043 80 S CB 0.945 64.100 63.200 -0.075 0.000 0.887 80 S HN 0.490 nan 8.310 nan 0.000 0.516 81 E N 1.194 121.228 120.200 -0.277 0.000 2.114 81 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 81 E C 1.020 177.638 176.600 0.030 0.000 1.008 81 E CA 1.653 57.863 56.400 -0.317 0.000 0.810 81 E CB -0.711 28.574 29.700 -0.692 0.000 0.739 81 E HN 0.831 nan 8.360 nan 0.000 0.456 82 Y N 1.472 121.744 120.300 -0.047 0.000 2.200 82 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 82 Y C 2.956 178.998 175.900 0.236 0.000 1.137 82 Y CA 1.038 59.269 58.100 0.218 0.000 1.163 82 Y CB -0.674 37.874 38.460 0.147 0.000 0.988 82 Y HN 0.075 nan 8.280 nan 0.000 0.518 83 S N -1.050 114.842 115.700 0.320 0.000 2.382 83 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 83 S C 1.871 176.712 174.600 0.401 0.000 1.027 83 S CA 1.265 59.679 58.200 0.357 0.000 0.991 83 S CB -0.292 63.032 63.200 0.206 0.000 0.823 83 S HN 0.466 nan 8.310 nan 0.000 0.469 84 H N 0.949 120.148 119.070 0.216 0.000 2.321 84 H HA -0.000 4.556 4.556 -0.000 0.000 0.300 84 H C 2.038 177.549 175.328 0.306 0.000 1.087 84 H CA 1.508 57.703 56.048 0.243 0.000 1.319 84 H CB -1.046 28.842 29.762 0.210 0.000 1.379 84 H HN 0.340 nan 8.280 nan 0.000 0.501 85 L N 0.952 122.437 121.223 0.437 0.000 1.956 85 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 85 L C 2.507 179.564 176.870 0.312 0.000 1.073 85 L CA 2.143 57.165 54.840 0.305 0.000 0.762 85 L CB -0.878 41.316 42.059 0.226 0.000 0.889 85 L HN 0.181 nan 8.230 nan 0.000 0.433 86 Q N -1.395 118.628 119.800 0.371 0.000 2.217 86 Q HA -0.305 4.035 4.340 -0.000 0.000 0.209 86 Q C 1.870 178.206 176.000 0.560 0.000 0.988 86 Q CA 2.422 58.462 55.803 0.396 0.000 0.878 86 Q CB -0.776 28.214 28.738 0.420 0.000 0.909 86 Q HN 0.682 nan 8.270 nan 0.000 0.424 87 W N -0.377 121.174 121.300 0.419 0.000 2.518 87 W HA 0.101 4.761 4.660 -0.000 0.000 0.273 87 W C 1.960 178.581 176.519 0.171 0.000 1.247 87 W CA 1.472 59.042 57.345 0.374 0.000 1.288 87 W CB -0.638 28.843 29.460 0.034 0.000 1.107 87 W HN 0.108 nan 8.180 nan 0.000 0.586 88 T N -0.914 113.785 114.554 0.241 0.000 3.055 88 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 88 T C 2.159 176.885 174.700 0.043 0.000 1.111 88 T CA 1.843 63.968 62.100 0.042 0.000 1.118 88 T CB -0.344 68.561 68.868 0.063 0.000 0.909 88 T HN 0.208 nan 8.240 nan 0.000 0.501 89 S N 0.112 115.879 115.700 0.113 0.000 2.395 89 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 89 S C 0.883 175.524 174.600 0.068 0.000 1.027 89 S CA 0.069 58.317 58.200 0.080 0.000 0.965 89 S CB -0.437 62.822 63.200 0.098 0.000 0.812 89 S HN 0.205 nan 8.310 nan 0.000 0.482 90 V N 3.312 123.291 119.914 0.108 0.000 2.655 90 V HA 0.141 4.261 4.120 -0.000 0.000 0.300 90 V C -0.217 175.891 176.094 0.023 0.000 1.044 90 V CA -0.217 62.137 62.300 0.089 0.000 1.095 90 V CB 0.299 32.224 31.823 0.169 0.000 0.952 90 V HN 0.437 nan 8.190 nan 0.000 0.485 91 D N 3.345 123.755 120.400 0.017 0.000 2.417 91 D HA 0.126 4.766 4.640 -0.000 0.000 0.250 91 D C 1.205 177.490 176.300 -0.025 0.000 1.166 91 D CA -0.054 53.941 54.000 -0.009 0.000 0.881 91 D CB 0.458 41.258 40.800 -0.000 0.000 1.164 91 D HN 0.432 nan 8.370 nan 0.000 0.467 92 R N 2.487 122.952 120.500 -0.059 0.000 2.174 92 R HA -0.290 4.050 4.340 -0.000 0.000 0.253 92 R C 1.483 177.759 176.300 -0.039 0.000 1.165 92 R CA 1.490 57.543 56.100 -0.078 0.000 0.984 92 R CB 0.121 30.369 30.300 -0.087 0.000 0.873 92 R HN 0.166 nan 8.270 nan 0.000 0.456 93 K N 0.570 120.957 120.400 -0.021 0.000 2.097 93 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 93 K C 0.894 177.499 176.600 0.009 0.000 1.049 93 K CA 1.203 57.486 56.287 -0.007 0.000 0.933 93 K CB 0.179 32.676 32.500 -0.004 0.000 0.717 93 K HN -0.163 nan 8.250 nan 0.000 0.442 94 K N 0.036 120.447 120.400 0.020 0.000 3.127 94 K HA 0.174 4.494 4.320 -0.000 0.000 0.236 94 K C -0.052 176.589 176.600 0.068 0.000 1.271 94 K CA 0.207 56.518 56.287 0.040 0.000 1.224 94 K CB -0.274 32.251 32.500 0.042 0.000 1.482 94 K HN 0.367 nan 8.250 nan 0.000 0.435 95 G N 0.409 109.247 108.800 0.063 0.000 2.166 95 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 95 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 95 G C 0.532 175.521 174.900 0.147 0.000 0.986 95 G CA 0.526 45.691 45.100 0.107 0.000 0.683 95 G HN 0.639 nan 8.290 nan 0.000 0.527 96 G N -1.587 107.250 108.800 0.061 0.000 2.509 96 G HA2 0.608 4.568 3.960 -0.000 0.000 0.269 96 G HA3 0.608 4.568 3.960 -0.000 0.000 0.269 96 G C 0.856 175.570 174.900 -0.309 0.000 1.416 96 G CA 0.228 45.321 45.100 -0.012 0.000 1.052 96 G HN 0.750 nan 8.290 nan 0.000 0.542 97 L N -1.034 119.870 121.223 -0.532 0.000 2.600 97 L HA 0.494 4.833 4.340 -0.000 0.000 0.213 97 L C 1.338 177.998 176.870 -0.349 0.000 1.045 97 L CA 1.755 56.181 54.840 -0.689 0.000 0.863 97 L CB -0.458 40.861 42.059 -1.233 0.000 1.189 97 L HN 1.312 nan 8.230 nan 0.000 0.484 98 G N 0.269 108.931 108.800 -0.230 0.000 2.785 98 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.685 98 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.685 98 G C -2.240 172.592 174.900 -0.112 0.000 1.480 98 G CA -0.493 44.531 45.100 -0.126 0.000 0.915 98 G HN 0.273 nan 8.290 nan 0.000 0.576 102 I N 1.477 122.096 120.570 0.082 0.000 2.493 102 I HA 0.498 4.668 4.170 -0.000 0.000 0.298 102 I C -2.343 173.827 176.117 0.090 0.000 0.998 102 I CA -2.239 59.123 61.300 0.102 0.000 1.137 102 I CB 0.665 38.745 38.000 0.134 0.000 1.310 102 I HN -0.034 nan 8.210 nan 0.000 0.445 106 A N 1.445 124.223 122.820 -0.071 0.000 2.522 106 A HA 0.602 4.921 4.320 -0.000 0.000 0.285 106 A C -1.238 176.265 177.584 -0.134 0.000 1.198 106 A CA -0.518 51.421 52.037 -0.163 0.000 0.742 106 A CB 0.474 19.269 19.000 -0.340 0.000 1.176 106 A HN 0.570 nan 8.150 nan 0.000 0.444 107 D N 2.264 122.596 120.400 -0.113 0.000 2.493 107 D HA 0.188 4.828 4.640 -0.000 0.000 0.235 107 D C 0.395 176.654 176.300 -0.068 0.000 1.117 107 D CA -0.475 53.482 54.000 -0.071 0.000 0.930 107 D CB 0.965 41.744 40.800 -0.034 0.000 1.010 107 D HN 0.434 nan 8.370 nan 0.000 0.514 108 K N 0.327 120.680 120.400 -0.079 0.000 2.280 108 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 108 K C 1.732 178.303 176.600 -0.049 0.000 1.047 108 K CA 1.045 57.288 56.287 -0.074 0.000 0.942 108 K CB 0.093 32.543 32.500 -0.084 0.000 0.739 108 K HN 0.337 nan 8.250 nan 0.000 0.457 109 T N -0.237 114.295 114.554 -0.036 0.000 3.067 109 T HA -0.019 4.331 4.350 -0.000 0.000 0.261 109 T C 0.506 175.200 174.700 -0.011 0.000 1.110 109 T CA 0.609 62.697 62.100 -0.021 0.000 1.113 109 T CB -0.047 68.815 68.868 -0.011 0.000 0.917 109 T HN 0.199 nan 8.240 nan 0.000 0.499 110 K N -0.948 119.446 120.400 -0.010 0.000 3.547 110 K HA -0.245 4.074 4.320 -0.000 0.000 0.309 110 K C 1.446 178.059 176.600 0.021 0.000 1.324 110 K CA 0.605 56.893 56.287 0.001 0.000 0.988 110 K CB -1.932 30.564 32.500 -0.007 0.000 1.261 110 K HN 0.441 nan 8.250 nan 0.000 0.444 111 A N 1.072 123.908 122.820 0.026 0.000 1.917 111 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 111 A C 1.997 179.629 177.584 0.079 0.000 1.182 111 A CA 1.984 54.046 52.037 0.041 0.000 0.633 111 A CB -0.350 18.674 19.000 0.041 0.000 0.819 111 A HN 0.362 nan 8.150 nan 0.000 0.448 112 I N -0.553 120.082 120.570 0.109 0.000 2.193 112 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 112 I C 2.996 179.262 176.117 0.249 0.000 1.084 112 I CA 0.911 62.332 61.300 0.203 0.000 1.365 112 I CB -0.488 37.600 38.000 0.147 0.000 1.064 112 I HN 0.325 nan 8.210 nan 0.000 0.410 113 A N 1.165 124.087 122.820 0.170 0.000 1.903 113 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 113 A C 2.433 180.001 177.584 -0.028 0.000 1.191 113 A CA 1.803 53.841 52.037 0.002 0.000 0.638 113 A CB -0.694 18.296 19.000 -0.016 0.000 0.823 113 A HN 0.320 nan 8.150 nan 0.000 0.451 114 R N -0.806 119.702 120.500 0.013 0.000 2.073 114 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 114 R C 2.524 178.814 176.300 -0.016 0.000 1.134 114 R CA 1.297 57.394 56.100 -0.005 0.000 0.952 114 R CB -0.670 29.631 30.300 0.000 0.000 0.850 114 R HN 0.540 nan 8.270 nan 0.000 0.433 115 A N 0.427 123.258 122.820 0.018 0.000 1.940 115 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 115 A C 1.452 178.885 177.584 -0.251 0.000 1.176 115 A CA 1.346 53.344 52.037 -0.066 0.000 0.631 115 A CB -0.525 18.483 19.000 0.013 0.000 0.814 115 A HN 0.360 nan 8.150 nan 0.000 0.446 116 Y N -0.750 119.442 120.300 -0.180 0.000 2.466 116 Y HA 0.360 4.910 4.550 -0.000 0.000 0.272 116 Y C 1.670 177.451 175.900 -0.198 0.000 1.169 116 Y CA -0.064 57.831 58.100 -0.341 0.000 1.285 116 Y CB -0.174 37.900 38.460 -0.644 0.000 1.078 116 Y HN 0.426 nan 8.280 nan 0.000 0.523 117 G N 0.537 109.303 108.800 -0.057 0.000 2.314 117 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.292 117 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.292 117 G C 0.393 175.276 174.900 -0.028 0.000 1.059 117 G CA 0.662 45.743 45.100 -0.033 0.000 0.982 117 G HN 0.289 nan 8.290 nan 0.000 0.505 118 V N -0.124 119.732 119.914 -0.096 0.000 3.556 118 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 118 V C 1.410 177.501 176.094 -0.006 0.000 1.422 118 V CA 0.025 62.253 62.300 -0.120 0.000 1.038 118 V CB 0.443 31.983 31.823 -0.472 0.000 0.850 118 V HN 0.541 nan 8.190 nan 0.000 0.437 119 L N 1.568 122.782 121.223 -0.015 0.000 2.349 119 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 119 L C -0.227 176.719 176.870 0.126 0.000 1.115 119 L CA 0.086 54.951 54.840 0.041 0.000 0.820 119 L CB 1.304 43.364 42.059 0.003 0.000 1.135 119 L HN 0.225 nan 8.230 nan 0.000 0.445 120 D N 3.310 123.803 120.400 0.155 0.000 2.485 120 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 120 D C 0.979 177.323 176.300 0.075 0.000 1.112 120 D CA -0.253 53.862 54.000 0.192 0.000 0.911 120 D CB 0.799 41.691 40.800 0.154 0.000 1.019 120 D HN 0.399 nan 8.370 nan 0.000 0.516 121 E N 2.079 122.314 120.200 0.058 0.000 2.187 121 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 121 E C 0.867 177.480 176.600 0.021 0.000 1.004 121 E CA 1.017 57.434 56.400 0.028 0.000 0.813 121 E CB 0.195 29.907 29.700 0.021 0.000 0.736 121 E HN 0.621 nan 8.360 nan 0.000 0.468 122 D N -0.148 120.270 120.400 0.030 0.000 2.097 122 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 122 D C 2.147 178.451 176.300 0.006 0.000 0.984 122 D CA 1.871 55.882 54.000 0.020 0.000 0.826 122 D CB -0.119 40.698 40.800 0.029 0.000 0.973 122 D HN 0.238 nan 8.370 nan 0.000 0.460 123 S N -1.469 114.231 115.700 0.000 0.000 2.456 123 S HA 0.233 4.703 4.470 -0.000 0.000 0.224 123 S C 1.736 176.324 174.600 -0.021 0.000 1.035 123 S CA 0.982 59.171 58.200 -0.018 0.000 0.940 123 S CB 0.762 63.938 63.200 -0.041 0.000 0.799 123 S HN 0.303 nan 8.310 nan 0.000 0.508 124 G N 0.608 109.397 108.800 -0.018 0.000 2.134 124 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.209 124 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.209 124 G C 0.040 174.920 174.900 -0.032 0.000 0.993 124 G CA 0.221 45.309 45.100 -0.020 0.000 0.669 124 G HN 1.648 nan 8.290 nan 0.000 0.519 125 V N -3.280 116.606 119.914 -0.046 0.000 3.141 125 V HA 1.020 5.140 4.120 -0.000 0.000 0.312 125 V C 0.274 176.327 176.094 -0.068 0.000 1.157 125 V CA -0.476 61.785 62.300 -0.064 0.000 1.041 125 V CB 1.706 33.483 31.823 -0.077 0.000 1.071 125 V HN 1.809 nan 8.190 nan 0.000 0.441 126 A N 0.535 123.316 122.820 -0.065 0.000 2.294 126 A HA 0.855 5.175 4.320 -0.000 0.000 0.330 126 A C -0.937 176.629 177.584 -0.029 0.000 1.133 126 A CA -0.584 51.433 52.037 -0.034 0.000 0.836 126 A CB 0.632 19.609 19.000 -0.038 0.000 1.190 126 A HN 0.883 nan 8.150 nan 0.000 0.492 127 Y N 0.263 120.537 120.300 -0.043 0.000 2.326 127 Y HA 0.295 4.845 4.550 -0.000 0.000 0.324 127 Y C 1.231 177.165 175.900 0.056 0.000 1.291 127 Y CA -0.139 57.967 58.100 0.010 0.000 1.348 127 Y CB 0.707 39.164 38.460 -0.004 0.000 1.294 127 Y HN 0.500 nan 8.280 nan 0.000 0.525 128 R N 1.962 122.619 120.500 0.262 0.000 3.152 128 R HA 0.098 4.438 4.340 -0.000 0.000 0.209 128 R C -0.047 176.380 176.300 0.212 0.000 1.649 128 R CA -0.089 56.156 56.100 0.243 0.000 1.185 128 R CB -1.096 29.330 30.300 0.211 0.000 1.258 128 R HN 0.783 nan 8.270 nan 0.000 0.656 129 G N 0.176 109.123 108.800 0.244 0.000 2.412 129 G HA2 0.487 4.447 3.960 -0.000 0.000 0.318 129 G HA3 0.487 4.447 3.960 -0.000 0.000 0.318 129 G C -0.791 174.238 174.900 0.214 0.000 1.146 129 G CA -0.334 44.857 45.100 0.152 0.000 0.882 129 G HN 0.209 nan 8.290 nan 0.000 0.501 130 V N 1.309 121.110 119.914 -0.189 0.000 2.612 130 V HA 0.511 4.631 4.120 -0.000 0.000 0.301 130 V C -1.281 174.570 176.094 -0.404 0.000 1.059 130 V CA -0.600 61.658 62.300 -0.071 0.000 0.886 130 V CB 1.249 33.096 31.823 0.040 0.000 1.007 130 V HN 0.627 nan 8.190 nan 0.000 0.426 131 F N 4.195 124.239 119.950 0.157 0.000 2.563 131 F HA 0.692 5.219 4.527 -0.000 0.000 0.316 131 F C -0.041 175.836 175.800 0.128 0.000 1.076 131 F CA -0.882 57.220 58.000 0.170 0.000 0.921 131 F CB 2.016 41.167 39.000 0.252 0.000 1.209 131 F HN 0.209 nan 8.300 nan 0.000 0.462 132 I N 4.141 124.899 120.570 0.312 0.000 2.382 132 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 132 I C -1.074 175.198 176.117 0.259 0.000 1.002 132 I CA -0.584 60.864 61.300 0.247 0.000 1.135 132 I CB 1.241 39.374 38.000 0.222 0.000 1.288 132 I HN 0.328 nan 8.210 nan 0.000 0.448 133 I N 5.765 126.465 120.570 0.217 0.000 2.359 133 I HA 0.211 4.381 4.170 -0.000 0.000 0.294 133 I C 0.173 176.332 176.117 0.071 0.000 0.987 133 I CA -0.409 60.984 61.300 0.156 0.000 1.225 133 I CB 0.993 39.071 38.000 0.130 0.000 1.366 133 I HN 0.506 nan 8.210 nan 0.000 0.466 134 D N 6.390 126.769 120.400 -0.034 0.000 2.383 134 D HA 0.247 4.887 4.640 -0.000 0.000 0.248 134 D C -2.182 173.893 176.300 -0.376 0.000 1.170 134 D CA -2.115 51.658 54.000 -0.378 0.000 0.977 134 D CB 0.281 40.935 40.800 -0.243 0.000 1.120 134 D HN 0.182 nan 8.370 nan 0.000 0.481 135 P HA -0.105 nan 4.420 nan 0.000 0.220 135 P C 0.585 177.808 177.300 -0.128 0.000 1.144 135 P CA 0.988 63.922 63.100 -0.275 0.000 0.800 135 P CB 0.081 31.617 31.700 -0.272 0.000 0.772 136 N N -1.513 117.115 118.700 -0.119 0.000 2.398 136 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 136 N C 1.152 176.643 175.510 -0.031 0.000 1.122 136 N CA 1.032 54.050 53.050 -0.054 0.000 0.866 136 N CB -0.011 38.454 38.487 -0.038 0.000 0.970 136 N HN 0.098 nan 8.380 nan 0.000 0.462 137 G N 1.120 109.899 108.800 -0.036 0.000 2.136 137 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 137 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 137 G C -0.098 174.814 174.900 0.021 0.000 0.989 137 G CA 0.005 45.103 45.100 -0.004 0.000 0.682 137 G HN 0.288 nan 8.290 nan 0.000 0.522 138 K N -0.481 119.931 120.400 0.019 0.000 2.138 138 K HA 0.648 4.968 4.320 -0.000 0.000 0.263 138 K C -0.040 176.610 176.600 0.082 0.000 0.965 138 K CA -1.082 55.235 56.287 0.049 0.000 0.868 138 K CB 2.093 34.614 32.500 0.035 0.000 1.083 138 K HN 0.113 nan 8.250 nan 0.000 0.443 139 L N 2.997 124.286 121.223 0.110 0.000 2.367 139 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 139 L C 0.293 177.251 176.870 0.147 0.000 1.129 139 L CA 0.736 55.676 54.840 0.166 0.000 0.839 139 L CB 0.275 42.443 42.059 0.180 0.000 1.133 139 L HN 0.620 nan 8.230 nan 0.000 0.453 140 R N 2.900 123.507 120.500 0.178 0.000 2.549 140 R HA 0.270 4.609 4.340 -0.000 0.000 0.361 140 R C -0.650 175.742 176.300 0.152 0.000 0.969 140 R CA -0.329 55.861 56.100 0.150 0.000 1.158 140 R CB 0.774 31.167 30.300 0.156 0.000 1.456 140 R HN 0.597 nan 8.270 nan 0.000 0.540 141 Q N 1.057 120.968 119.800 0.186 0.000 2.364 141 Q HA 0.409 4.749 4.340 -0.000 0.000 0.257 141 Q C -1.928 174.154 176.000 0.138 0.000 0.956 141 Q CA -0.157 55.730 55.803 0.140 0.000 0.924 141 Q CB 1.591 30.402 28.738 0.122 0.000 1.413 141 Q HN 0.147 nan 8.270 nan 0.000 0.418 142 I N 4.780 125.384 120.570 0.057 0.000 2.465 142 I HA 0.619 4.789 4.170 -0.000 0.000 0.291 142 I C -0.592 175.428 176.117 -0.162 0.000 1.014 142 I CA -0.870 60.388 61.300 -0.069 0.000 1.093 142 I CB 1.717 39.770 38.000 0.089 0.000 1.267 142 I HN 0.599 nan 8.210 nan 0.000 0.431 143 I N 7.245 127.602 120.570 -0.354 0.000 2.586 143 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 143 I C -0.981 175.003 176.117 -0.223 0.000 1.147 143 I CA -0.293 60.884 61.300 -0.206 0.000 1.047 143 I CB 2.165 40.093 38.000 -0.121 0.000 1.244 143 I HN 0.371 nan 8.210 nan 0.000 0.429 144 I N 5.163 125.666 120.570 -0.111 0.000 2.468 144 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 144 I C -0.747 175.371 176.117 0.002 0.000 1.038 144 I CA -0.610 60.655 61.300 -0.059 0.000 1.083 144 I CB 1.588 39.543 38.000 -0.076 0.000 1.223 144 I HN 0.464 nan 8.210 nan 0.000 0.443 145 N N 3.926 122.666 118.700 0.066 0.000 2.508 145 N HA 0.219 4.959 4.740 -0.000 0.000 0.285 145 N C -0.270 175.345 175.510 0.175 0.000 1.144 145 N CA -0.370 52.738 53.050 0.097 0.000 0.978 145 N CB 0.970 39.520 38.487 0.106 0.000 1.180 145 N HN 0.502 nan 8.380 nan 0.000 0.484 149 I N 1.622 122.236 120.570 0.073 0.000 2.306 149 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 149 I C 1.183 177.343 176.117 0.071 0.000 1.036 149 I CA -0.879 60.460 61.300 0.064 0.000 1.221 149 I CB 0.856 38.896 38.000 0.065 0.000 1.385 149 I HN 0.104 nan 8.210 nan 0.000 0.472 150 G N 6.137 114.970 108.800 0.056 0.000 2.664 150 G HA2 0.310 4.270 3.960 -0.000 0.000 0.242 150 G HA3 0.310 4.270 3.960 -0.000 0.000 0.242 150 G C 0.173 175.114 174.900 0.068 0.000 1.225 150 G CA -0.509 44.630 45.100 0.065 0.000 0.849 150 G HN 0.532 nan 8.290 nan 0.000 0.581 151 R N -0.501 120.054 120.500 0.092 0.000 2.674 151 R HA 0.310 4.650 4.340 -0.000 0.000 0.266 151 R C -0.402 175.905 176.300 0.011 0.000 1.016 151 R CA -0.796 55.353 56.100 0.082 0.000 1.062 151 R CB 0.937 31.341 30.300 0.173 0.000 1.142 151 R HN 0.564 nan 8.270 nan 0.000 0.517 152 N N 0.325 119.017 118.700 -0.013 0.000 2.621 152 N HA 0.087 4.827 4.740 -0.000 0.000 0.237 152 N C 0.475 175.914 175.510 -0.117 0.000 0.997 152 N CA -0.247 52.762 53.050 -0.068 0.000 0.918 152 N CB 1.168 39.627 38.487 -0.046 0.000 1.122 152 N HN 0.374 nan 8.380 nan 0.000 0.510 153 V N 2.414 122.176 119.914 -0.253 0.000 2.380 153 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 153 V C 2.082 178.061 176.094 -0.193 0.000 1.063 153 V CA 1.586 63.663 62.300 -0.371 0.000 1.055 153 V CB -0.465 30.976 31.823 -0.637 0.000 0.657 153 V HN 0.663 nan 8.190 nan 0.000 0.455 154 E N 0.025 120.118 120.200 -0.178 0.000 2.097 154 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 154 E C 2.248 178.790 176.600 -0.097 0.000 1.000 154 E CA 1.706 58.014 56.400 -0.153 0.000 0.804 154 E CB -0.198 29.424 29.700 -0.129 0.000 0.740 154 E HN 0.710 nan 8.360 nan 0.000 0.454 155 E N 0.722 120.884 120.200 -0.063 0.000 2.077 155 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 155 E C 2.114 178.723 176.600 0.014 0.000 0.989 155 E CA 0.995 57.379 56.400 -0.027 0.000 0.800 155 E CB -0.217 29.473 29.700 -0.017 0.000 0.746 155 E HN 0.025 nan 8.360 nan 0.000 0.452 156 V N 1.062 121.008 119.914 0.053 0.000 2.282 156 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 156 V C 2.421 178.625 176.094 0.183 0.000 1.057 156 V CA 2.068 64.461 62.300 0.154 0.000 1.032 156 V CB -0.584 31.401 31.823 0.270 0.000 0.645 156 V HN 0.321 nan 8.190 nan 0.000 0.447 157 I N -0.798 119.837 120.570 0.109 0.000 2.127 157 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 157 I C 2.805 178.910 176.117 -0.021 0.000 1.075 157 I CA 1.559 62.844 61.300 -0.025 0.000 1.334 157 I CB -0.680 37.137 38.000 -0.305 0.000 1.040 157 I HN 0.212 nan 8.210 nan 0.000 0.405 158 R N 1.477 121.953 120.500 -0.040 0.000 2.133 158 R HA -0.219 4.121 4.340 -0.000 0.000 0.245 158 R C 2.225 178.518 176.300 -0.010 0.000 1.137 158 R CA 1.980 58.059 56.100 -0.034 0.000 0.947 158 R CB -1.042 29.236 30.300 -0.036 0.000 0.865 158 R HN 0.399 nan 8.270 nan 0.000 0.437 159 L N -0.030 121.202 121.223 0.016 0.000 2.012 159 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 159 L C 2.592 179.484 176.870 0.036 0.000 1.073 159 L CA 1.288 56.148 54.840 0.033 0.000 0.748 159 L CB -0.520 41.573 42.059 0.058 0.000 0.891 159 L HN 0.005 nan 8.230 nan 0.000 0.431 160 V N -0.286 119.653 119.914 0.043 0.000 2.261 160 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 160 V C 2.375 178.404 176.094 -0.107 0.000 1.047 160 V CA 1.846 64.125 62.300 -0.035 0.000 1.015 160 V CB -0.613 31.223 31.823 0.022 0.000 0.642 160 V HN 0.446 nan 8.190 nan 0.000 0.446 161 E N 0.595 120.765 120.200 -0.051 0.000 2.049 161 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 161 E C 2.370 178.994 176.600 0.040 0.000 1.007 161 E CA 1.491 57.878 56.400 -0.022 0.000 0.809 161 E CB -0.443 29.252 29.700 -0.009 0.000 0.749 161 E HN 0.583 nan 8.360 nan 0.000 0.450 162 A N 1.308 124.143 122.820 0.025 0.000 1.917 162 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 162 A C 2.233 179.872 177.584 0.091 0.000 1.182 162 A CA 1.392 53.447 52.037 0.029 0.000 0.633 162 A CB -0.769 18.222 19.000 -0.015 0.000 0.819 162 A HN 0.157 nan 8.150 nan 0.000 0.448 163 L N -1.089 120.179 121.223 0.075 0.000 2.017 163 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 163 L C 2.982 179.958 176.870 0.177 0.000 1.073 163 L CA 1.739 56.658 54.840 0.133 0.000 0.745 163 L CB -0.538 41.619 42.059 0.164 0.000 0.894 163 L HN 0.494 nan 8.230 nan 0.000 0.432 164 Q N -1.032 118.816 119.800 0.081 0.000 2.096 164 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 164 Q C 2.115 178.243 176.000 0.213 0.000 0.982 164 Q CA 1.923 57.795 55.803 0.115 0.000 0.850 164 Q CB -0.307 28.415 28.738 -0.026 0.000 0.901 164 Q HN 0.367 nan 8.270 nan 0.000 0.422 165 F N 1.085 121.088 119.950 0.087 0.000 2.043 165 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 165 F C 2.073 178.014 175.800 0.236 0.000 1.121 165 F CA 1.475 59.574 58.000 0.164 0.000 1.199 165 F CB -0.514 38.514 39.000 0.046 0.000 0.968 165 F HN -0.190 nan 8.300 nan 0.000 0.478 166 V N 0.291 120.542 119.914 0.561 0.000 2.469 166 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 166 V C 2.299 178.551 176.094 0.263 0.000 1.064 166 V CA 2.100 64.638 62.300 0.396 0.000 1.066 166 V CB -0.941 31.024 31.823 0.237 0.000 0.667 166 V HN 0.375 nan 8.190 nan 0.000 0.461 167 E N 0.720 121.052 120.200 0.221 0.000 2.017 167 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 167 E C 2.234 178.881 176.600 0.079 0.000 0.997 167 E CA 1.593 58.083 56.400 0.151 0.000 0.804 167 E CB -0.365 29.444 29.700 0.181 0.000 0.757 167 E HN 0.541 nan 8.360 nan 0.000 0.448 168 E N -0.133 120.084 120.200 0.029 0.000 2.086 168 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 168 E C 1.734 178.140 176.600 -0.323 0.000 1.012 168 E CA 1.404 57.698 56.400 -0.177 0.000 0.812 168 E CB -0.279 29.237 29.700 -0.308 0.000 0.743 168 E HN 0.533 nan 8.360 nan 0.000 0.453 169 H N -0.880 118.130 119.070 -0.100 0.000 3.609 169 H HA 0.482 5.038 4.556 -0.000 0.000 0.116 169 H C 1.007 176.350 175.328 0.025 0.000 1.561 169 H CA 0.641 56.653 56.048 -0.060 0.000 1.579 169 H CB 0.179 29.891 29.762 -0.084 0.000 0.891 169 H HN 0.206 nan 8.280 nan 0.000 0.669 170 G N 0.000 108.947 108.800 0.245 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 170 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 170 G CA 0.000 45.191 45.100 0.152 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925