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 1p1v_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADHLGKXX XXXXXKTGNA 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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N -1.559 113.021 114.554 0.042 0.000 2.971 2 T HA 0.418 4.767 4.350 -0.002 0.000 0.252 2 T C 0.417 175.177 174.700 0.099 0.000 1.022 2 T CA 0.535 62.674 62.100 0.065 0.000 0.980 2 T CB -0.111 68.794 68.868 0.062 0.000 1.044 2 T HN 0.623 nan 8.240 nan 0.000 0.501 3 K N 0.469 120.924 120.400 0.091 0.000 2.469 3 K HA 0.816 5.135 4.320 -0.002 0.000 0.254 3 K C -1.400 175.254 176.600 0.090 0.000 0.939 3 K CA -0.863 55.499 56.287 0.124 0.000 0.812 3 K CB 2.634 35.209 32.500 0.125 0.000 1.301 3 K HN 0.243 nan 8.250 nan 0.000 0.433 4 A N 1.092 123.990 122.820 0.129 0.000 2.569 4 A HA 0.876 5.195 4.320 -0.002 0.000 0.290 4 A C -1.708 175.986 177.584 0.182 0.000 1.136 4 A CA -0.743 51.349 52.037 0.091 0.000 0.710 4 A CB 2.041 21.011 19.000 -0.050 0.000 1.303 4 A HN 0.401 nan 8.150 nan 0.000 0.413 5 V N -1.008 118.989 119.914 0.138 0.000 3.120 5 V HA 0.693 4.812 4.120 -0.002 0.000 0.303 5 V C -1.563 174.602 176.094 0.117 0.000 1.238 5 V CA -0.149 62.215 62.300 0.107 0.000 1.008 5 V CB 1.830 33.657 31.823 0.006 0.000 1.064 5 V HN 1.889 nan 8.190 nan 0.000 0.434 6 C N 5.156 124.519 119.300 0.104 0.000 2.642 6 C HA 0.757 5.216 4.460 -0.002 0.000 0.344 6 C C -1.002 174.007 174.990 0.032 0.000 1.110 6 C CA -0.327 58.743 59.018 0.087 0.000 1.298 6 C CB 0.808 28.657 27.740 0.181 0.000 1.827 6 C HN 0.844 nan 8.230 nan 0.000 0.467 7 V N 7.320 127.242 119.914 0.014 0.000 2.364 7 V HA 0.386 4.504 4.120 -0.002 0.000 0.272 7 V C -0.140 175.956 176.094 0.004 0.000 1.036 7 V CA -0.390 61.910 62.300 -0.001 0.000 0.880 7 V CB 1.180 32.998 31.823 -0.008 0.000 0.991 7 V HN 0.680 nan 8.190 nan 0.000 0.460 8 L N 6.039 127.264 121.223 0.003 0.000 2.275 8 L HA 0.615 4.954 4.340 -0.002 0.000 0.288 8 L C 0.059 176.921 176.870 -0.013 0.000 1.046 8 L CA 0.062 54.904 54.840 0.004 0.000 0.805 8 L CB 0.937 43.007 42.059 0.018 0.000 1.193 8 L HN 0.686 nan 8.230 nan 0.000 0.426 9 K N 1.247 121.636 120.400 -0.018 0.000 2.533 9 K HA 0.830 5.149 4.320 -0.002 0.000 0.272 9 K C -0.275 176.308 176.600 -0.029 0.000 0.985 9 K CA -0.760 55.513 56.287 -0.024 0.000 0.876 9 K CB 2.890 35.378 32.500 -0.020 0.000 1.452 9 K HN 0.727 nan 8.250 nan 0.000 0.439 10 G N -0.436 108.346 108.800 -0.030 0.000 2.846 10 G HA2 0.156 4.114 3.960 -0.002 0.000 0.299 10 G HA3 0.156 4.114 3.960 -0.002 0.000 0.299 10 G C -0.788 174.097 174.900 -0.025 0.000 1.242 10 G CA -0.397 44.684 45.100 -0.032 0.000 0.800 10 G HN 0.521 nan 8.290 nan 0.000 0.538 11 D N -0.221 120.165 120.400 -0.023 0.000 2.348 11 D HA 0.159 4.798 4.640 -0.002 0.000 0.211 11 D C 1.389 177.680 176.300 -0.016 0.000 0.998 11 D CA 0.912 54.902 54.000 -0.017 0.000 0.873 11 D CB 0.900 41.692 40.800 -0.014 0.000 0.925 11 D HN 0.396 nan 8.370 nan 0.000 0.524 12 G N 1.127 109.916 108.800 -0.019 0.000 2.857 12 G HA2 0.302 4.261 3.960 -0.002 0.000 0.217 12 G HA3 0.302 4.261 3.960 -0.002 0.000 0.217 12 G C -1.740 173.146 174.900 -0.023 0.000 1.357 12 G CA -0.501 44.588 45.100 -0.018 0.000 1.033 12 G HN -0.121 nan 8.290 nan 0.000 0.571 13 P HA 0.160 nan 4.420 nan 0.000 0.249 13 P C 0.019 177.295 177.300 -0.040 0.000 1.229 13 P CA 0.015 63.098 63.100 -0.028 0.000 0.788 13 P CB 0.340 32.025 31.700 -0.025 0.000 1.072 14 V N 2.607 122.491 119.914 -0.049 0.000 2.488 14 V HA 0.193 4.312 4.120 -0.002 0.000 0.277 14 V C 0.453 176.515 176.094 -0.053 0.000 1.046 14 V CA 0.131 62.391 62.300 -0.067 0.000 0.986 14 V CB 0.464 32.233 31.823 -0.089 0.000 0.989 14 V HN 0.289 nan 8.190 nan 0.000 0.475 15 Q N 3.808 123.576 119.800 -0.053 0.000 2.435 15 Q HA 0.856 5.194 4.340 -0.002 0.000 0.282 15 Q C -0.543 175.431 176.000 -0.043 0.000 1.020 15 Q CA -0.840 54.938 55.803 -0.040 0.000 0.820 15 Q CB 2.727 31.445 28.738 -0.032 0.000 1.436 15 Q HN 0.812 nan 8.270 nan 0.000 0.395 16 G N 0.639 109.419 108.800 -0.034 0.000 2.488 16 G HA2 0.565 4.524 3.960 -0.002 0.000 0.301 16 G HA3 0.565 4.524 3.960 -0.002 0.000 0.301 16 G C -1.796 173.082 174.900 -0.037 0.000 1.339 16 G CA -0.870 44.205 45.100 -0.041 0.000 0.803 16 G HN 0.575 nan 8.290 nan 0.000 0.482 17 I N 0.739 121.274 120.570 -0.057 0.000 2.499 17 I HA 0.449 4.618 4.170 -0.002 0.000 0.288 17 I C -0.920 175.112 176.117 -0.143 0.000 1.048 17 I CA -0.794 60.459 61.300 -0.078 0.000 1.062 17 I CB 2.068 40.020 38.000 -0.080 0.000 1.238 17 I HN 0.161 nan 8.210 nan 0.000 0.426 18 I N 5.403 125.878 120.570 -0.159 0.000 2.465 18 I HA 0.404 4.573 4.170 -0.002 0.000 0.291 18 I C -0.499 175.320 176.117 -0.497 0.000 1.014 18 I CA -0.587 60.521 61.300 -0.320 0.000 1.093 18 I CB 1.868 39.760 38.000 -0.181 0.000 1.267 18 I HN 0.567 nan 8.210 nan 0.000 0.431 19 N N 5.536 123.696 118.700 -0.901 0.000 2.417 19 N HA 0.617 5.356 4.740 -0.002 0.000 0.300 19 N C -1.308 173.530 175.510 -1.120 0.000 1.102 19 N CA -0.317 52.106 53.050 -1.045 0.000 0.886 19 N CB 2.398 39.796 38.487 -1.815 0.000 1.203 19 N HN 0.225 nan 8.380 nan 0.000 0.496 20 F N 0.122 119.846 119.950 -0.376 0.000 2.551 20 F HA 0.386 4.911 4.527 -0.002 0.000 0.316 20 F C 0.359 176.247 175.800 0.147 0.000 1.089 20 F CA -0.753 57.222 58.000 -0.041 0.000 0.915 20 F CB 2.134 41.129 39.000 -0.008 0.000 1.186 20 F HN 0.336 nan 8.300 nan 0.000 0.456 21 E N 2.195 122.688 120.200 0.489 0.000 2.290 21 E HA 0.311 4.660 4.350 -0.002 0.000 0.274 21 E C -1.805 174.947 176.600 0.253 0.000 0.889 21 E CA -0.681 55.944 56.400 0.375 0.000 0.760 21 E CB 2.045 32.003 29.700 0.429 0.000 1.206 21 E HN 0.733 nan 8.360 nan 0.000 0.419 22 Q N 4.687 124.591 119.800 0.173 0.000 2.533 22 Q HA 0.184 4.522 4.340 -0.002 0.000 0.251 22 Q C 0.129 176.178 176.000 0.082 0.000 0.966 22 Q CA -0.282 55.593 55.803 0.120 0.000 0.714 22 Q CB 1.242 30.043 28.738 0.104 0.000 1.284 22 Q HN 0.637 nan 8.270 nan 0.000 0.478 23 K N 2.706 123.147 120.400 0.068 0.000 2.063 23 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 23 K C -0.372 176.249 176.600 0.034 0.000 1.048 23 K CA 1.489 57.803 56.287 0.046 0.000 0.928 23 K CB 0.385 32.905 32.500 0.033 0.000 0.713 23 K HN 0.525 nan 8.250 nan 0.000 0.442 24 E N -0.716 119.502 120.200 0.031 0.000 2.234 24 E HA 0.089 4.438 4.350 -0.002 0.000 0.266 24 E C 0.151 176.761 176.600 0.016 0.000 0.877 24 E CA -0.215 56.197 56.400 0.020 0.000 0.758 24 E CB 1.948 31.657 29.700 0.014 0.000 1.170 24 E HN 0.244 nan 8.360 nan 0.000 0.415 25 S N 2.353 118.058 115.700 0.008 0.000 2.442 25 S HA -0.110 4.359 4.470 -0.002 0.000 0.236 25 S C 0.975 175.565 174.600 -0.018 0.000 1.007 25 S CA 0.811 59.010 58.200 -0.002 0.000 0.965 25 S CB -0.063 63.134 63.200 -0.006 0.000 0.773 25 S HN 0.406 nan 8.310 nan 0.000 0.504 26 N N 1.739 120.429 118.700 -0.016 0.000 2.251 26 N HA 0.329 5.068 4.740 -0.002 0.000 0.217 26 N C 0.422 175.923 175.510 -0.014 0.000 1.124 26 N CA 0.352 53.385 53.050 -0.029 0.000 0.843 26 N CB 0.737 39.209 38.487 -0.025 0.000 1.024 26 N HN 0.561 nan 8.380 nan 0.000 0.501 27 G N 0.502 109.303 108.800 0.003 0.000 2.705 27 G HA2 0.567 4.526 3.960 -0.002 0.000 0.299 27 G HA3 0.567 4.526 3.960 -0.002 0.000 0.299 27 G C -2.727 172.193 174.900 0.035 0.000 1.315 27 G CA -1.137 43.974 45.100 0.018 0.000 1.045 27 G HN -0.086 nan 8.290 nan 0.000 0.517 28 P HA 0.352 nan 4.420 nan 0.000 0.274 28 P C -0.609 176.749 177.300 0.097 0.000 1.246 28 P CA -0.465 62.678 63.100 0.071 0.000 0.795 28 P CB 1.127 32.866 31.700 0.065 0.000 1.006 29 V N 1.873 121.868 119.914 0.134 0.000 2.398 29 V HA 0.244 4.362 4.120 -0.002 0.000 0.286 29 V C 0.434 176.656 176.094 0.214 0.000 1.026 29 V CA -0.599 61.816 62.300 0.192 0.000 0.868 29 V CB 0.942 32.910 31.823 0.240 0.000 0.982 29 V HN 0.405 nan 8.190 nan 0.000 0.443 30 K N 3.507 124.051 120.400 0.240 0.000 2.276 30 K HA 0.597 4.916 4.320 -0.002 0.000 0.283 30 K C -0.957 175.878 176.600 0.392 0.000 1.044 30 K CA -0.401 56.047 56.287 0.269 0.000 0.944 30 K CB 1.628 34.245 32.500 0.195 0.000 1.012 30 K HN 0.451 nan 8.250 nan 0.000 0.472 31 V N 3.982 124.075 119.914 0.299 0.000 2.444 31 V HA 0.512 4.630 4.120 -0.002 0.000 0.294 31 V C -1.028 175.191 176.094 0.208 0.000 1.022 31 V CA -0.799 61.541 62.300 0.067 0.000 0.850 31 V CB 0.359 32.195 31.823 0.023 0.000 0.992 31 V HN 0.947 nan 8.190 nan 0.000 0.426 32 W N 3.610 124.798 121.300 -0.187 0.000 3.213 32 W HA 0.917 5.576 4.660 -0.001 0.000 0.318 32 W C -0.191 176.257 176.519 -0.119 0.000 1.248 32 W CA -0.051 57.225 57.345 -0.115 0.000 1.187 32 W CB 1.207 30.623 29.460 -0.072 0.000 1.403 32 W HN 0.999 nan 8.180 nan 0.000 0.556 33 G N 0.538 109.310 108.800 -0.046 0.000 2.398 33 G HA2 0.458 4.416 3.960 -0.002 0.000 0.251 33 G HA3 0.458 4.416 3.960 -0.002 0.000 0.251 33 G C -1.567 173.299 174.900 -0.057 0.000 1.277 33 G CA -0.217 44.804 45.100 -0.132 0.000 0.927 33 G HN 1.170 nan 8.290 nan 0.000 0.477 34 S N -0.941 114.711 115.700 -0.079 0.000 2.543 34 S HA 0.729 5.197 4.470 -0.002 0.000 0.271 34 S C -1.269 173.282 174.600 -0.081 0.000 1.148 34 S CA -0.625 57.534 58.200 -0.069 0.000 0.914 34 S CB 0.989 64.167 63.200 -0.037 0.000 1.096 34 S HN 0.756 nan 8.310 nan 0.000 0.471 35 I N 4.565 125.077 120.570 -0.097 0.000 2.465 35 I HA 0.508 4.677 4.170 -0.002 0.000 0.291 35 I C -0.216 175.845 176.117 -0.094 0.000 1.014 35 I CA -0.766 60.476 61.300 -0.097 0.000 1.093 35 I CB 2.061 39.986 38.000 -0.124 0.000 1.267 35 I HN 0.614 nan 8.210 nan 0.000 0.431 36 K N 3.098 123.450 120.400 -0.079 0.000 2.352 36 K HA 0.832 5.151 4.320 -0.002 0.000 0.240 36 K C 0.529 177.082 176.600 -0.079 0.000 1.017 36 K CA -0.481 55.764 56.287 -0.071 0.000 0.851 36 K CB 1.949 34.420 32.500 -0.049 0.000 1.261 36 K HN 0.733 nan 8.250 nan 0.000 0.451 37 G N 0.255 109.015 108.800 -0.067 0.000 2.143 37 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.249 37 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.249 37 G C -0.264 174.583 174.900 -0.087 0.000 0.981 37 G CA 0.220 45.282 45.100 -0.063 0.000 0.665 37 G HN 0.365 nan 8.290 nan 0.000 0.528 38 L N 1.329 122.476 121.223 -0.126 0.000 2.399 38 L HA 0.577 4.916 4.340 -0.002 0.000 0.266 38 L C 1.554 178.391 176.870 -0.055 0.000 1.114 38 L CA -0.284 54.431 54.840 -0.207 0.000 0.804 38 L CB 1.092 42.911 42.059 -0.400 0.000 1.146 38 L HN 0.354 nan 8.230 nan 0.000 0.451 39 T N -1.602 112.982 114.554 0.050 0.000 2.918 39 T HA 0.084 4.433 4.350 -0.002 0.000 0.302 39 T C 0.054 174.889 174.700 0.225 0.000 1.045 39 T CA -0.753 61.435 62.100 0.147 0.000 1.114 39 T CB 0.855 69.826 68.868 0.171 0.000 0.965 39 T HN 0.628 nan 8.240 nan 0.000 0.540 40 E N 1.132 121.399 120.200 0.112 0.000 2.529 40 E HA 0.373 4.722 4.350 -0.002 0.000 0.259 40 E C 0.800 177.443 176.600 0.071 0.000 0.966 40 E CA 0.890 57.339 56.400 0.082 0.000 0.937 40 E CB -0.574 29.149 29.700 0.038 0.000 0.923 40 E HN 1.123 nan 8.360 nan 0.000 0.468 41 G N 2.632 111.464 108.800 0.053 0.000 2.318 41 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.367 41 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.367 41 G C -1.014 173.838 174.900 -0.080 0.000 1.260 41 G CA -0.586 44.495 45.100 -0.031 0.000 1.055 41 G HN 0.546 nan 8.290 nan 0.000 0.484 42 L N 1.283 122.386 121.223 -0.200 0.000 2.350 42 L HA 0.582 4.921 4.340 -0.002 0.000 0.275 42 L C 0.074 176.668 176.870 -0.459 0.000 1.099 42 L CA -0.678 54.046 54.840 -0.194 0.000 0.808 42 L CB 1.133 43.107 42.059 -0.141 0.000 1.149 42 L HN 0.549 nan 8.230 nan 0.000 0.442 43 H N 1.732 120.786 119.070 -0.026 0.000 2.840 43 H HA 0.203 4.757 4.556 -0.002 0.000 0.340 43 H C 0.018 175.360 175.328 0.023 0.000 1.004 43 H CA -0.685 55.365 56.048 0.002 0.000 1.288 43 H CB 1.921 31.683 29.762 0.001 0.000 1.607 43 H HN 0.782 nan 8.280 nan 0.000 0.522 44 G N 1.902 110.763 108.800 0.103 0.000 2.391 44 G HA2 0.110 4.069 3.960 -0.002 0.000 0.234 44 G HA3 0.110 4.069 3.960 -0.002 0.000 0.234 44 G C -0.869 174.067 174.900 0.060 0.000 1.284 44 G CA 0.205 45.293 45.100 -0.020 0.000 0.873 44 G HN 0.389 nan 8.290 nan 0.000 0.549 45 F N 2.563 122.369 119.950 -0.240 0.000 2.659 45 F HA 0.474 5.000 4.527 -0.002 0.000 0.342 45 F C -0.284 175.542 175.800 0.043 0.000 1.168 45 F CA -1.068 56.895 58.000 -0.062 0.000 1.003 45 F CB 1.076 40.093 39.000 0.029 0.000 1.267 45 F HN 0.612 nan 8.300 nan 0.000 0.463 46 H N 3.245 122.305 119.070 -0.017 0.000 2.768 46 H HA 0.649 5.203 4.556 -0.002 0.000 0.371 46 H C -1.205 174.071 175.328 -0.086 0.000 1.151 46 H CA -1.500 54.500 56.048 -0.080 0.000 1.165 46 H CB 2.473 32.213 29.762 -0.036 0.000 1.722 46 H HN 0.218 nan 8.280 nan 0.000 0.543 47 V N 3.326 123.265 119.914 0.041 0.000 2.364 47 V HA 0.088 4.207 4.120 -0.002 0.000 0.272 47 V C 0.234 176.360 176.094 0.053 0.000 1.036 47 V CA -0.449 61.878 62.300 0.045 0.000 0.880 47 V CB 0.224 32.056 31.823 0.014 0.000 0.991 47 V HN 0.717 nan 8.190 nan 0.000 0.460 48 H N 2.778 121.863 119.070 0.026 0.000 2.488 48 H HA 0.207 4.762 4.556 -0.002 0.000 0.347 48 H C 0.916 176.196 175.328 -0.080 0.000 1.174 48 H CA -0.281 55.792 56.048 0.042 0.000 1.307 48 H CB 2.203 32.019 29.762 0.090 0.000 1.517 48 H HN 0.754 nan 8.280 nan 0.000 0.554 49 E N 2.086 122.238 120.200 -0.080 0.000 2.051 49 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 49 E C -0.427 175.823 176.600 -0.583 0.000 0.991 49 E CA 1.065 57.215 56.400 -0.417 0.000 0.799 49 E CB 0.261 29.525 29.700 -0.727 0.000 0.748 49 E HN 0.249 nan 8.360 nan 0.000 0.449 50 F N -0.625 119.336 119.950 0.018 0.000 2.443 50 F HA 0.408 4.934 4.527 -0.001 0.000 0.335 50 F C 0.958 176.738 175.800 -0.033 0.000 1.104 50 F CA -0.686 57.302 58.000 -0.020 0.000 1.013 50 F CB 1.855 40.858 39.000 0.006 0.000 1.136 50 F HN -0.121 nan 8.300 nan 0.000 0.470 51 G N 1.393 110.270 108.800 0.128 0.000 3.581 51 G HA2 0.090 4.048 3.960 -0.002 0.000 0.255 51 G HA3 0.090 4.048 3.960 -0.002 0.000 0.255 51 G C -0.748 174.187 174.900 0.059 0.000 1.121 51 G CA -0.127 45.001 45.100 0.047 0.000 1.739 51 G HN 0.491 nan 8.290 nan 0.000 0.646 52 D N 0.150 120.604 120.400 0.089 0.000 2.441 52 D HA 0.150 4.789 4.640 -0.002 0.000 0.231 52 D C 0.330 176.647 176.300 0.028 0.000 1.073 52 D CA -0.570 53.456 54.000 0.043 0.000 0.850 52 D CB 0.317 41.132 40.800 0.025 0.000 1.062 52 D HN 0.230 nan 8.370 nan 0.000 0.524 53 N N 1.875 120.580 118.700 0.008 0.000 2.328 53 N HA -0.009 4.730 4.740 -0.002 0.000 0.247 53 N C 1.280 176.785 175.510 -0.008 0.000 1.165 53 N CA 0.006 53.055 53.050 -0.002 0.000 0.873 53 N CB 0.762 39.245 38.487 -0.007 0.000 1.125 53 N HN 0.418 nan 8.380 nan 0.000 0.513 54 T N -2.136 112.412 114.554 -0.010 0.000 2.833 54 T HA -0.100 4.249 4.350 -0.002 0.000 0.269 54 T C 1.332 176.024 174.700 -0.013 0.000 1.054 54 T CA 0.767 62.858 62.100 -0.014 0.000 1.135 54 T CB -0.018 68.838 68.868 -0.020 0.000 0.869 54 T HN 0.117 nan 8.240 nan 0.000 0.466 55 A N 0.772 123.585 122.820 -0.011 0.000 3.106 55 A HA 0.735 5.054 4.320 -0.002 0.000 0.306 55 A C 1.332 178.910 177.584 -0.011 0.000 1.192 55 A CA 0.001 52.032 52.037 -0.010 0.000 0.994 55 A CB -1.008 17.988 19.000 -0.007 0.000 1.107 55 A HN 1.050 nan 8.150 nan 0.000 0.585 56 G N -0.355 108.437 108.800 -0.014 0.000 2.614 56 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.303 56 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.303 56 G C 1.144 176.028 174.900 -0.026 0.000 1.270 56 G CA 0.423 45.511 45.100 -0.020 0.000 0.988 56 G HN 0.896 nan 8.290 nan 0.000 0.551 57 c N 0.331 118.905 118.600 -0.044 0.000 2.481 57 c HA 0.197 4.766 4.570 -0.002 0.000 0.275 57 c C 3.098 177.151 174.090 -0.062 0.000 1.419 57 c CA 1.590 57.875 56.329 -0.073 0.000 1.773 57 c CB -1.446 40.993 42.510 -0.119 0.000 1.862 57 c HN 0.804 nan 8.230 nan 0.000 0.530 58 T N 1.700 116.238 114.554 -0.028 0.000 2.821 58 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 58 T C 1.890 176.609 174.700 0.031 0.000 1.046 58 T CA 1.973 64.073 62.100 0.001 0.000 1.139 58 T CB -0.317 68.556 68.868 0.009 0.000 0.871 58 T HN 0.754 nan 8.240 nan 0.000 0.454 59 S N 1.383 117.099 115.700 0.027 0.000 2.603 59 S HA 0.264 4.733 4.470 -0.002 0.000 0.229 59 S C 2.044 176.715 174.600 0.118 0.000 0.972 59 S CA 0.401 58.629 58.200 0.047 0.000 0.935 59 S CB -0.338 62.868 63.200 0.010 0.000 0.769 59 S HN 0.477 nan 8.310 nan 0.000 0.536 60 A N 1.370 124.260 122.820 0.116 0.000 2.168 60 A HA 0.502 4.821 4.320 -0.002 0.000 0.215 60 A C 1.603 179.387 177.584 0.333 0.000 1.152 60 A CA 0.607 52.759 52.037 0.191 0.000 0.716 60 A CB -1.250 17.790 19.000 0.066 0.000 0.794 60 A HN 1.341 nan 8.150 nan 0.000 0.465 61 G N -0.638 108.359 108.800 0.328 0.000 2.598 61 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.244 61 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.244 61 G C -2.458 172.678 174.900 0.393 0.000 1.302 61 G CA -0.138 45.190 45.100 0.381 0.000 0.903 61 G HN 0.504 nan 8.290 nan 0.000 0.575 62 P HA 0.292 nan 4.420 nan 0.000 0.293 62 P C -0.136 177.141 177.300 -0.038 0.000 1.304 62 P CA -0.520 62.646 63.100 0.109 0.000 0.767 62 P CB 0.329 32.012 31.700 -0.029 0.000 1.247 63 H N -1.064 117.755 119.070 -0.418 0.000 2.972 63 H HA 0.002 4.556 4.556 -0.002 0.000 0.343 63 H C 0.055 175.197 175.328 -0.310 0.000 1.054 63 H CA -0.558 55.184 56.048 -0.509 0.000 1.412 63 H CB -0.057 29.446 29.762 -0.433 0.000 1.385 63 H HN 0.280 nan 8.280 nan 0.000 0.600 64 F N 3.380 123.190 119.950 -0.235 0.000 2.541 64 F HA -0.009 4.517 4.527 -0.002 0.000 0.378 64 F C 0.281 175.957 175.800 -0.206 0.000 1.068 64 F CA -0.452 57.414 58.000 -0.223 0.000 1.199 64 F CB 0.012 38.907 39.000 -0.175 0.000 1.091 64 F HN 0.501 nan 8.300 nan 0.000 0.555 65 N N 7.611 125.958 118.700 -0.589 0.000 2.651 65 N HA 0.296 5.035 4.740 -0.002 0.000 0.277 65 N C -2.206 173.009 175.510 -0.490 0.000 1.787 65 N CA -1.262 51.469 53.050 -0.531 0.000 0.818 65 N CB 0.484 38.676 38.487 -0.492 0.000 1.316 65 N HN 0.266 nan 8.380 nan 0.000 0.503 66 P HA -0.009 nan 4.420 nan 0.000 0.226 66 P C 0.688 177.826 177.300 -0.270 0.000 1.153 66 P CA 0.685 63.542 63.100 -0.406 0.000 0.777 66 P CB 0.503 31.943 31.700 -0.433 0.000 0.794 67 L N -1.096 119.946 121.223 -0.301 0.000 2.628 67 L HA 0.199 4.537 4.340 -0.002 0.000 0.229 67 L C 0.395 177.190 176.870 -0.125 0.000 1.137 67 L CA -0.117 54.605 54.840 -0.197 0.000 0.909 67 L CB -0.616 41.301 42.059 -0.237 0.000 1.137 67 L HN -0.183 nan 8.230 nan 0.000 0.470 68 S N 0.802 116.430 115.700 -0.119 0.000 3.706 68 S HA -0.124 4.345 4.470 -0.002 0.000 0.363 68 S C 0.419 175.005 174.600 -0.024 0.000 0.999 68 S CA 0.522 58.684 58.200 -0.064 0.000 1.143 68 S CB -1.068 62.100 63.200 -0.052 0.000 0.902 68 S HN 0.401 nan 8.310 nan 0.000 0.476 69 R N 0.845 121.354 120.500 0.015 0.000 2.705 69 R HA 0.609 4.948 4.340 -0.002 0.000 0.246 69 R C 0.563 176.918 176.300 0.091 0.000 1.142 69 R CA -0.710 55.404 56.100 0.024 0.000 1.114 69 R CB 0.482 30.767 30.300 -0.024 0.000 1.256 69 R HN 0.287 nan 8.270 nan 0.000 0.536 70 K N 0.199 120.578 120.400 -0.035 0.000 2.090 70 K HA 0.191 4.510 4.320 -0.002 0.000 0.249 70 K C -0.231 176.084 176.600 -0.475 0.000 0.995 70 K CA -0.647 55.584 56.287 -0.094 0.000 0.914 70 K CB 0.578 33.044 32.500 -0.057 0.000 1.057 70 K HN 0.423 nan 8.250 nan 0.000 0.462 71 H N -0.473 118.210 119.070 -0.645 0.000 2.848 71 H HA 0.282 4.837 4.556 -0.002 0.000 0.341 71 H C 0.008 175.146 175.328 -0.318 0.000 1.060 71 H CA 1.136 56.752 56.048 -0.719 0.000 1.444 71 H CB 0.497 30.102 29.762 -0.260 0.000 1.446 71 H HN 0.663 nan 8.280 nan 0.000 0.583 72 G N 1.840 110.095 108.800 -0.908 0.000 2.749 72 G HA2 0.499 4.458 3.960 -0.002 0.000 0.300 72 G HA3 0.499 4.458 3.960 -0.002 0.000 0.300 72 G C -0.429 174.167 174.900 -0.507 0.000 1.352 72 G CA -0.494 44.293 45.100 -0.522 0.000 0.789 72 G HN 0.889 nan 8.290 nan 0.000 0.509 73 G N -0.910 107.756 108.800 -0.222 0.000 2.502 73 G HA2 0.578 4.536 3.960 -0.002 0.000 0.305 73 G HA3 0.578 4.536 3.960 -0.002 0.000 0.305 73 G C -1.064 173.791 174.900 -0.076 0.000 1.190 73 G CA -0.943 44.092 45.100 -0.108 0.000 0.933 73 G HN 0.348 nan 8.290 nan 0.000 0.503 74 P HA -0.019 nan 4.420 nan 0.000 0.221 74 P C 0.922 178.226 177.300 0.007 0.000 1.150 74 P CA 0.957 64.065 63.100 0.013 0.000 0.800 74 P CB 0.362 32.101 31.700 0.064 0.000 0.787 75 K N -0.119 120.282 120.400 0.002 0.000 2.410 75 K HA 0.164 4.483 4.320 -0.002 0.000 0.200 75 K C 0.095 176.687 176.600 -0.013 0.000 1.023 75 K CA -0.037 56.251 56.287 0.002 0.000 1.149 75 K CB -0.094 32.412 32.500 0.010 0.000 0.859 75 K HN 0.212 nan 8.250 nan 0.000 0.514 76 D N 1.219 121.598 120.400 -0.034 0.000 2.264 76 D HA 0.003 4.641 4.640 -0.002 0.000 0.249 76 D C 1.161 177.433 176.300 -0.047 0.000 1.070 76 D CA -0.113 53.858 54.000 -0.047 0.000 0.912 76 D CB 1.625 42.379 40.800 -0.076 0.000 1.193 76 D HN -0.055 nan 8.370 nan 0.000 0.427 77 E N 0.947 121.123 120.200 -0.040 0.000 2.112 77 E HA -0.147 4.202 4.350 -0.002 0.000 0.190 77 E C -0.076 176.491 176.600 -0.056 0.000 0.979 77 E CA 0.501 56.879 56.400 -0.036 0.000 0.814 77 E CB 0.307 29.992 29.700 -0.024 0.000 0.762 77 E HN 0.357 nan 8.360 nan 0.000 0.460 78 E N 1.316 121.475 120.200 -0.068 0.000 1.932 78 E HA 0.070 4.419 4.350 -0.002 0.000 0.275 78 E C -0.709 175.802 176.600 -0.148 0.000 1.159 78 E CA -0.114 56.230 56.400 -0.092 0.000 0.905 78 E CB -0.108 29.545 29.700 -0.079 0.000 1.059 78 E HN 0.145 nan 8.360 nan 0.000 0.400 79 R N 1.993 122.394 120.500 -0.164 0.000 2.716 79 R HA 0.421 4.759 4.340 -0.002 0.000 0.271 79 R C -0.883 175.313 176.300 -0.174 0.000 1.028 79 R CA -0.952 55.001 56.100 -0.245 0.000 0.883 79 R CB 0.644 30.833 30.300 -0.185 0.000 1.250 79 R HN 0.362 nan 8.270 nan 0.000 0.465 80 H N -0.088 118.914 119.070 -0.113 0.000 2.615 80 H HA 0.096 4.651 4.556 -0.002 0.000 0.363 80 H C 1.108 176.339 175.328 -0.161 0.000 1.148 80 H CA -0.651 55.320 56.048 -0.129 0.000 1.401 80 H CB 1.569 31.308 29.762 -0.038 0.000 1.461 80 H HN 0.275 nan 8.280 nan 0.000 0.588 81 V N 2.294 122.130 119.914 -0.131 0.000 2.392 81 V HA -0.220 3.899 4.120 -0.002 0.000 0.249 81 V C 2.277 178.381 176.094 0.017 0.000 1.059 81 V CA 2.334 64.548 62.300 -0.142 0.000 1.051 81 V CB -0.706 30.897 31.823 -0.367 0.000 0.658 81 V HN 1.072 nan 8.190 nan 0.000 0.455 82 G N -0.697 108.132 108.800 0.048 0.000 2.956 82 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.207 82 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.207 82 G C 0.145 175.045 174.900 0.001 0.000 1.162 82 G CA -0.055 45.083 45.100 0.063 0.000 0.796 82 G HN 0.451 nan 8.290 nan 0.000 0.527 83 D N 0.841 121.252 120.400 0.019 0.000 2.483 83 D HA 0.213 4.852 4.640 -0.002 0.000 0.220 83 D C 1.078 177.423 176.300 0.074 0.000 1.173 83 D CA -0.079 53.929 54.000 0.015 0.000 0.964 83 D CB 1.047 41.780 40.800 -0.113 0.000 1.046 83 D HN 0.125 nan 8.370 nan 0.000 0.517 84 L N 1.113 122.426 121.223 0.150 0.000 2.685 84 L HA 0.229 4.568 4.340 -0.002 0.000 0.233 84 L C 1.563 178.595 176.870 0.269 0.000 1.173 84 L CA -0.250 54.703 54.840 0.188 0.000 0.961 84 L CB -0.332 41.805 42.059 0.131 0.000 1.217 84 L HN 0.504 nan 8.230 nan 0.000 0.478 85 G N 0.927 109.866 108.800 0.233 0.000 2.514 85 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.265 85 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.265 85 G C -0.188 174.833 174.900 0.201 0.000 1.150 85 G CA -0.364 44.848 45.100 0.186 0.000 0.959 85 G HN 0.318 nan 8.290 nan 0.000 0.556 86 N N 0.067 118.849 118.700 0.136 0.000 2.240 86 N HA 0.595 5.334 4.740 -0.002 0.000 0.302 86 N C 0.034 175.553 175.510 0.015 0.000 1.106 86 N CA 0.240 53.340 53.050 0.083 0.000 0.778 86 N CB 2.367 40.866 38.487 0.021 0.000 1.431 86 N HN 1.239 nan 8.380 nan 0.000 0.479 87 V N -1.090 118.789 119.914 -0.058 0.000 2.837 87 V HA 0.708 4.826 4.120 -0.002 0.000 0.310 87 V C 0.136 176.209 176.094 -0.035 0.000 1.059 87 V CA -0.277 61.925 62.300 -0.163 0.000 1.004 87 V CB 1.532 33.113 31.823 -0.403 0.000 1.045 87 V HN 0.558 nan 8.190 nan 0.000 0.465 88 T N 3.175 117.706 114.554 -0.037 0.000 2.786 88 T HA 0.751 5.100 4.350 -0.002 0.000 0.283 88 T C -0.008 174.701 174.700 0.015 0.000 0.992 88 T CA 0.118 62.223 62.100 0.008 0.000 0.954 88 T CB 1.142 70.004 68.868 -0.010 0.000 0.934 88 T HN 1.313 nan 8.240 nan 0.000 0.440 89 A N 3.468 126.332 122.820 0.074 0.000 2.301 89 A HA 0.653 4.972 4.320 -0.002 0.000 0.312 89 A C 0.336 177.938 177.584 0.029 0.000 1.182 89 A CA -0.872 51.189 52.037 0.039 0.000 0.826 89 A CB 0.334 19.367 19.000 0.055 0.000 1.134 89 A HN 0.861 nan 8.150 nan 0.000 0.501 90 D N 1.005 121.409 120.400 0.007 0.000 2.440 90 D HA 0.109 4.748 4.640 -0.002 0.000 0.269 90 D C 1.007 177.312 176.300 0.009 0.000 1.249 90 D CA -0.115 53.888 54.000 0.005 0.000 1.055 90 D CB 0.338 41.136 40.800 -0.003 0.000 1.104 90 D HN 0.535 nan 8.370 nan 0.000 0.561 91 K N -1.339 119.064 120.400 0.006 0.000 2.439 91 K HA -0.062 4.257 4.320 -0.002 0.000 0.197 91 K C 0.012 176.614 176.600 0.005 0.000 1.041 91 K CA 0.851 57.142 56.287 0.007 0.000 0.970 91 K CB -0.104 32.399 32.500 0.005 0.000 0.773 91 K HN 0.178 nan 8.250 nan 0.000 0.479 92 D N 0.656 121.055 120.400 -0.000 0.000 2.340 92 D HA 0.087 4.725 4.640 -0.002 0.000 0.217 92 D C 0.762 177.056 176.300 -0.009 0.000 1.081 92 D CA 0.713 54.711 54.000 -0.005 0.000 0.842 92 D CB 0.828 41.624 40.800 -0.007 0.000 0.934 92 D HN 0.494 nan 8.370 nan 0.000 0.511 93 G N 0.431 109.227 108.800 -0.007 0.000 2.136 93 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.242 93 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.242 93 G C 0.197 175.072 174.900 -0.041 0.000 0.989 93 G CA 0.069 45.157 45.100 -0.019 0.000 0.682 93 G HN 0.273 nan 8.290 nan 0.000 0.522 94 V N 0.648 120.542 119.914 -0.032 0.000 2.398 94 V HA 0.772 4.890 4.120 -0.002 0.000 0.286 94 V C 0.533 176.599 176.094 -0.047 0.000 1.026 94 V CA -0.150 62.124 62.300 -0.043 0.000 0.868 94 V CB 1.683 33.487 31.823 -0.032 0.000 0.982 94 V HN 1.141 nan 8.190 nan 0.000 0.443 95 A N 3.836 126.613 122.820 -0.072 0.000 2.322 95 A HA 0.556 4.875 4.320 -0.002 0.000 0.327 95 A C -0.348 177.180 177.584 -0.094 0.000 1.394 95 A CA -0.606 51.379 52.037 -0.087 0.000 0.921 95 A CB 0.018 18.940 19.000 -0.129 0.000 1.153 95 A HN 0.746 nan 8.150 nan 0.000 0.523 96 D N 1.757 122.119 120.400 -0.064 0.000 2.312 96 D HA 0.375 5.013 4.640 -0.002 0.000 0.252 96 D C -0.351 175.912 176.300 -0.061 0.000 1.150 96 D CA 0.353 54.325 54.000 -0.046 0.000 0.870 96 D CB 1.850 42.639 40.800 -0.018 0.000 1.153 96 D HN 0.190 nan 8.370 nan 0.000 0.457 97 V N 1.694 121.573 119.914 -0.059 0.000 2.459 97 V HA 0.483 4.602 4.120 -0.002 0.000 0.295 97 V C 0.104 176.224 176.094 0.043 0.000 1.029 97 V CA -0.475 61.784 62.300 -0.069 0.000 0.874 97 V CB 1.798 33.517 31.823 -0.173 0.000 0.985 97 V HN 0.535 nan 8.190 nan 0.000 0.438 98 S N 5.883 121.614 115.700 0.051 0.000 2.446 98 S HA 0.628 5.097 4.470 -0.002 0.000 0.230 98 S C -0.913 173.733 174.600 0.076 0.000 1.051 98 S CA -0.519 57.743 58.200 0.104 0.000 1.113 98 S CB 0.231 63.471 63.200 0.066 0.000 1.184 98 S HN 0.743 nan 8.310 nan 0.000 0.435 99 I N 0.130 120.766 120.570 0.109 0.000 3.145 99 I HA 0.784 4.953 4.170 -0.002 0.000 0.313 99 I C -0.897 175.292 176.117 0.119 0.000 1.122 99 I CA -1.039 60.321 61.300 0.099 0.000 0.987 99 I CB 2.130 40.198 38.000 0.113 0.000 1.236 99 I HN 0.323 nan 8.210 nan 0.000 0.453 100 E N 1.034 121.294 120.200 0.101 0.000 2.238 100 E HA 0.475 4.824 4.350 -0.002 0.000 0.267 100 E C -1.779 174.888 176.600 0.112 0.000 0.887 100 E CA -0.632 55.833 56.400 0.108 0.000 0.769 100 E CB 2.540 32.286 29.700 0.075 0.000 1.187 100 E HN 0.640 nan 8.360 nan 0.000 0.416 101 D N 0.021 120.499 120.400 0.131 0.000 2.738 101 D HA 0.277 4.915 4.640 -0.002 0.000 0.237 101 D C -0.606 175.762 176.300 0.113 0.000 1.123 101 D CA -0.414 53.660 54.000 0.123 0.000 0.856 101 D CB 1.769 42.660 40.800 0.152 0.000 1.552 101 D HN 0.171 nan 8.370 nan 0.000 0.480 102 S N 1.292 117.049 115.700 0.095 0.000 2.593 102 S HA 0.152 4.620 4.470 -0.002 0.000 0.236 102 S C 0.854 175.520 174.600 0.111 0.000 0.991 102 S CA -0.281 57.971 58.200 0.087 0.000 0.963 102 S CB 0.609 63.847 63.200 0.063 0.000 0.865 102 S HN 0.393 nan 8.310 nan 0.000 0.488 103 V N 1.358 121.352 119.914 0.132 0.000 3.013 103 V HA 0.304 4.423 4.120 -0.002 0.000 0.238 103 V C 0.879 177.128 176.094 0.257 0.000 1.161 103 V CA -0.004 62.407 62.300 0.186 0.000 1.170 103 V CB -0.136 31.735 31.823 0.081 0.000 0.917 103 V HN 0.555 nan 8.190 nan 0.000 0.478 104 I N -0.607 120.073 120.570 0.184 0.000 2.938 104 I HA 0.470 4.639 4.170 -0.002 0.000 0.285 104 I C 0.143 176.364 176.117 0.173 0.000 1.182 104 I CA 0.659 62.075 61.300 0.193 0.000 1.388 104 I CB 0.734 38.830 38.000 0.160 0.000 1.390 104 I HN 0.160 nan 8.210 nan 0.000 0.600 105 S N 3.071 118.859 115.700 0.146 0.000 2.638 105 S HA 0.560 5.029 4.470 -0.002 0.000 0.274 105 S C -0.028 174.586 174.600 0.024 0.000 1.157 105 S CA -0.922 57.323 58.200 0.075 0.000 0.826 105 S CB 1.668 64.886 63.200 0.029 0.000 1.139 105 S HN 0.711 nan 8.310 nan 0.000 0.474 106 L N 2.241 123.468 121.223 0.007 0.000 2.667 106 L HA 0.363 4.701 4.340 -0.002 0.000 0.232 106 L C 0.349 177.207 176.870 -0.020 0.000 1.138 106 L CA -0.034 54.788 54.840 -0.030 0.000 0.921 106 L CB -0.011 42.042 42.059 -0.009 0.000 1.180 106 L HN 0.694 nan 8.230 nan 0.000 0.487 107 S N -1.902 113.795 115.700 -0.005 0.000 2.615 107 S HA 0.797 5.266 4.470 -0.002 0.000 0.269 107 S C -0.054 174.550 174.600 0.007 0.000 1.161 107 S CA -0.147 58.052 58.200 -0.002 0.000 0.817 107 S CB 1.984 65.181 63.200 -0.005 0.000 1.131 107 S HN 0.311 nan 8.310 nan 0.000 0.467 108 G N 1.707 110.515 108.800 0.013 0.000 2.645 108 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.239 108 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.239 108 G C -0.053 174.895 174.900 0.081 0.000 1.331 108 G CA 0.769 45.882 45.100 0.022 0.000 0.890 108 G HN 1.554 nan 8.290 nan 0.000 0.572 109 D N -0.513 119.958 120.400 0.118 0.000 2.340 109 D HA 0.100 4.739 4.640 -0.002 0.000 0.220 109 D C 0.943 177.439 176.300 0.326 0.000 1.039 109 D CA 1.138 55.254 54.000 0.193 0.000 0.866 109 D CB -0.370 40.521 40.800 0.152 0.000 0.913 109 D HN 0.813 nan 8.370 nan 0.000 0.523 113 I N 4.194 124.609 120.570 -0.258 0.000 2.710 113 I HA 0.306 4.475 4.170 -0.002 0.000 0.286 113 I C 1.631 177.635 176.117 -0.188 0.000 1.181 113 I CA 1.819 62.989 61.300 -0.216 0.000 1.430 113 I CB 0.608 38.520 38.000 -0.146 0.000 1.367 113 I HN 0.550 nan 8.210 nan 0.000 0.577 114 G N 4.885 113.592 108.800 -0.156 0.000 2.159 114 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.256 114 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.256 114 G C 0.368 175.187 174.900 -0.135 0.000 0.977 114 G CA -0.170 44.860 45.100 -0.116 0.000 0.652 114 G HN 0.632 nan 8.290 nan 0.000 0.531 115 R N -0.663 119.713 120.500 -0.207 0.000 2.810 115 R HA 0.698 5.037 4.340 -0.002 0.000 0.245 115 R C -0.522 175.702 176.300 -0.127 0.000 1.168 115 R CA -0.398 55.573 56.100 -0.215 0.000 1.096 115 R CB 0.759 30.803 30.300 -0.426 0.000 1.259 115 R HN 0.109 nan 8.270 nan 0.000 0.518 116 T N 1.737 116.251 114.554 -0.066 0.000 2.779 116 T HA 0.277 4.626 4.350 -0.002 0.000 0.280 116 T C -0.780 173.928 174.700 0.013 0.000 0.987 116 T CA -0.583 61.510 62.100 -0.012 0.000 0.966 116 T CB 0.977 69.860 68.868 0.024 0.000 0.933 116 T HN 0.139 nan 8.240 nan 0.000 0.442 117 L N 5.385 126.610 121.223 0.003 0.000 2.305 117 L HA 0.638 4.976 4.340 -0.002 0.000 0.281 117 L C -0.853 176.025 176.870 0.014 0.000 1.085 117 L CA -0.001 54.841 54.840 0.003 0.000 0.813 117 L CB 0.740 42.824 42.059 0.042 0.000 1.157 117 L HN 0.423 nan 8.230 nan 0.000 0.436 118 V N 5.538 125.468 119.914 0.026 0.000 2.709 118 V HA 0.507 4.626 4.120 -0.002 0.000 0.308 118 V C -0.679 175.447 176.094 0.052 0.000 1.062 118 V CA -0.799 61.492 62.300 -0.016 0.000 0.901 118 V CB 1.990 33.747 31.823 -0.110 0.000 1.003 118 V HN 0.546 nan 8.190 nan 0.000 0.425 119 V N 4.456 124.385 119.914 0.024 0.000 2.513 119 V HA 0.600 4.719 4.120 -0.002 0.000 0.299 119 V C -0.517 175.546 176.094 -0.052 0.000 1.035 119 V CA -0.203 62.155 62.300 0.097 0.000 0.889 119 V CB 1.521 33.412 31.823 0.114 0.000 0.988 119 V HN 0.914 nan 8.190 nan 0.000 0.440 120 H N 3.360 122.477 119.070 0.077 0.000 2.595 120 H HA 0.320 4.875 4.556 -0.002 0.000 0.346 120 H C 0.654 176.102 175.328 0.200 0.000 1.181 120 H CA -0.018 56.085 56.048 0.092 0.000 1.242 120 H CB 2.103 31.893 29.762 0.047 0.000 1.652 120 H HN 0.850 nan 8.280 nan 0.000 0.548 121 E N 1.105 121.483 120.200 0.297 0.000 2.085 121 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 121 E C -0.042 176.690 176.600 0.220 0.000 0.994 121 E CA 1.405 57.957 56.400 0.254 0.000 0.801 121 E CB 0.321 30.122 29.700 0.167 0.000 0.743 121 E HN 0.561 nan 8.360 nan 0.000 0.453 122 K N -1.657 118.809 120.400 0.110 0.000 2.137 122 K HA 0.648 4.967 4.320 -0.002 0.000 0.251 122 K C -1.017 175.503 176.600 -0.134 0.000 1.048 122 K CA -0.552 55.681 56.287 -0.090 0.000 0.873 122 K CB 0.852 33.327 32.500 -0.041 0.000 1.442 122 K HN -0.037 nan 8.250 nan 0.000 0.467 123 A N 1.122 123.814 122.820 -0.214 0.000 2.425 123 A HA 0.116 4.435 4.320 -0.002 0.000 0.249 123 A C -0.389 177.017 177.584 -0.297 0.000 1.084 123 A CA -0.072 51.817 52.037 -0.247 0.000 0.781 123 A CB 0.024 18.846 19.000 -0.296 0.000 1.019 123 A HN 0.662 nan 8.150 nan 0.000 0.490 124 D N 0.457 120.769 120.400 -0.147 0.000 2.348 124 D HA 0.035 4.673 4.640 -0.002 0.000 0.253 124 D C 0.735 176.978 176.300 -0.095 0.000 1.161 124 D CA 0.071 54.061 54.000 -0.016 0.000 0.876 124 D CB 0.269 41.195 40.800 0.209 0.000 1.160 124 D HN 0.559 nan 8.370 nan 0.000 0.459 125 H N 4.589 123.733 119.070 0.124 0.000 2.556 125 H HA 0.036 4.591 4.556 -0.002 0.000 0.268 125 H C 0.865 176.260 175.328 0.113 0.000 0.996 125 H CA 0.145 56.249 56.048 0.094 0.000 1.157 125 H CB 0.232 30.034 29.762 0.067 0.000 1.355 125 H HN 0.481 nan 8.280 nan 0.000 0.597 126 L N -0.451 120.919 121.223 0.244 0.000 4.001 126 L HA -0.305 4.033 4.340 -0.002 0.000 0.413 126 L C 1.382 178.297 176.870 0.074 0.000 1.185 126 L CA 0.591 55.500 54.840 0.115 0.000 0.963 126 L CB -2.033 40.058 42.059 0.052 0.000 1.976 126 L HN 0.587 nan 8.230 nan 0.000 0.939 127 G N -1.727 107.196 108.800 0.205 0.000 2.254 127 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.225 127 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.225 127 G C 0.526 175.474 174.900 0.079 0.000 1.003 127 G CA 0.361 45.527 45.100 0.110 0.000 0.622 127 G HN 0.380 nan 8.290 nan 0.000 0.507 137 T N -3.347 110.972 114.554 -0.391 0.000 2.959 137 T HA 0.364 4.713 4.350 -0.002 0.000 0.254 137 T C 1.510 175.874 174.700 -0.559 0.000 1.003 137 T CA 0.810 62.568 62.100 -0.571 0.000 0.950 137 T CB 0.984 69.700 68.868 -0.254 0.000 1.090 137 T HN 0.616 nan 8.240 nan 0.000 0.503 138 G N 2.183 110.750 108.800 -0.389 0.000 2.176 138 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.253 138 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.253 138 G C 0.371 175.384 174.900 0.188 0.000 0.979 138 G CA 0.352 45.445 45.100 -0.012 0.000 0.641 138 G HN 1.045 nan 8.290 nan 0.000 0.530 139 N N -1.266 117.503 118.700 0.116 0.000 2.725 139 N HA -0.094 4.645 4.740 -0.002 0.000 0.251 139 N C 1.043 176.653 175.510 0.167 0.000 1.031 139 N CA 2.026 55.178 53.050 0.170 0.000 0.720 139 N CB -1.219 37.388 38.487 0.200 0.000 0.930 139 N HN 1.755 nan 8.380 nan 0.000 0.543 140 A N -0.003 122.835 122.820 0.030 0.000 2.337 140 A HA 0.585 4.903 4.320 -0.002 0.000 0.227 140 A C 1.598 179.234 177.584 0.087 0.000 1.259 140 A CA 1.035 53.049 52.037 -0.038 0.000 0.870 140 A CB -0.527 18.321 19.000 -0.254 0.000 0.927 140 A HN 1.597 nan 8.150 nan 0.000 0.497 141 G N -0.081 108.803 108.800 0.140 0.000 2.693 141 G HA2 -0.048 3.910 3.960 -0.002 0.000 0.226 141 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.226 141 G C 0.309 175.394 174.900 0.308 0.000 1.354 141 G CA -0.041 45.172 45.100 0.187 0.000 0.873 141 G HN 1.726 nan 8.290 nan 0.000 0.562 142 S N -0.444 115.380 115.700 0.207 0.000 2.580 142 S HA 0.481 4.950 4.470 -0.002 0.000 0.266 142 S C 0.570 175.225 174.600 0.091 0.000 1.354 142 S CA 0.363 58.654 58.200 0.151 0.000 1.008 142 S CB 0.799 64.046 63.200 0.078 0.000 0.898 142 S HN 0.807 nan 8.310 nan 0.000 0.555 143 R N 1.561 122.019 120.500 -0.069 0.000 2.248 143 R HA 0.279 4.617 4.340 -0.002 0.000 0.337 143 R C 0.529 176.738 176.300 -0.152 0.000 1.085 143 R CA -0.232 55.696 56.100 -0.287 0.000 0.934 143 R CB 0.092 30.221 30.300 -0.286 0.000 1.034 143 R HN 0.649 nan 8.270 nan 0.000 0.465 144 L N 1.455 122.598 121.223 -0.134 0.000 2.162 144 L HA 0.185 4.523 4.340 -0.002 0.000 0.205 144 L C 0.855 177.681 176.870 -0.074 0.000 1.086 144 L CA 0.556 55.354 54.840 -0.071 0.000 0.778 144 L CB 0.063 42.092 42.059 -0.050 0.000 0.928 144 L HN 0.603 nan 8.230 nan 0.000 0.446 145 A N -0.957 121.810 122.820 -0.089 0.000 2.594 145 A HA 0.636 4.954 4.320 -0.002 0.000 0.295 145 A C -1.156 176.391 177.584 -0.062 0.000 1.071 145 A CA -0.542 51.458 52.037 -0.063 0.000 0.685 145 A CB 1.358 20.331 19.000 -0.046 0.000 1.285 145 A HN 0.247 nan 8.150 nan 0.000 0.405 146 c N -0.955 117.619 118.600 -0.043 0.000 3.306 146 c HA 1.047 5.616 4.570 -0.002 0.000 0.335 146 c C 0.055 174.136 174.090 -0.015 0.000 1.382 146 c CA -0.036 56.273 56.329 -0.034 0.000 1.254 146 c CB 1.207 43.676 42.510 -0.068 0.000 1.555 146 c HN 2.478 nan 8.230 nan 0.000 0.463 147 G N -0.171 108.627 108.800 -0.004 0.000 2.646 147 G HA2 0.637 4.596 3.960 -0.002 0.000 0.291 147 G HA3 0.637 4.596 3.960 -0.002 0.000 0.291 147 G C -1.643 173.255 174.900 -0.004 0.000 1.445 147 G CA -0.490 44.610 45.100 -0.001 0.000 0.814 147 G HN 1.337 nan 8.290 nan 0.000 0.495 148 V N 1.056 120.963 119.914 -0.010 0.000 2.583 148 V HA 0.303 4.421 4.120 -0.002 0.000 0.287 148 V C 0.541 176.615 176.094 -0.033 0.000 1.051 148 V CA -0.325 61.960 62.300 -0.026 0.000 1.010 148 V CB 1.235 33.044 31.823 -0.024 0.000 0.988 148 V HN 0.527 nan 8.190 nan 0.000 0.478 149 I N 4.302 124.827 120.570 -0.074 0.000 2.379 149 I HA 0.435 4.603 4.170 -0.002 0.000 0.290 149 I C 0.968 177.023 176.117 -0.103 0.000 1.063 149 I CA 0.560 61.796 61.300 -0.107 0.000 1.351 149 I CB 0.656 38.497 38.000 -0.266 0.000 1.410 149 I HN 0.751 nan 8.210 nan 0.000 0.505 150 G N 6.455 115.221 108.800 -0.057 0.000 2.454 150 G HA2 0.671 4.630 3.960 -0.002 0.000 0.329 150 G HA3 0.671 4.630 3.960 -0.002 0.000 0.329 150 G C -0.482 174.396 174.900 -0.036 0.000 1.177 150 G CA -0.825 44.248 45.100 -0.045 0.000 0.951 150 G HN 0.473 nan 8.290 nan 0.000 0.485 151 I N 1.231 121.783 120.570 -0.030 0.000 2.618 151 I HA 0.326 4.495 4.170 -0.002 0.000 0.284 151 I C 0.919 177.038 176.117 0.004 0.000 1.146 151 I CA 0.135 61.426 61.300 -0.014 0.000 1.425 151 I CB 1.066 39.058 38.000 -0.013 0.000 1.383 151 I HN 0.485 nan 8.210 nan 0.000 0.562 152 A N 6.377 129.209 122.820 0.020 0.000 2.330 152 A HA 0.463 4.781 4.320 -0.002 0.000 0.329 152 A C -0.259 177.347 177.584 0.035 0.000 1.135 152 A CA -0.569 51.485 52.037 0.029 0.000 0.817 152 A CB 1.277 20.300 19.000 0.039 0.000 1.269 152 A HN 0.732 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.821 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481