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 2wyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGVTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADDLGKGG 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 0.000 177.620 177.584 0.059 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 19.036 19.000 0.060 0.000 0.831 2 T N 2.562 117.155 114.554 0.064 0.000 2.875 2 T HA 0.611 4.948 4.350 -0.022 0.000 0.284 2 T C -0.124 174.628 174.700 0.087 0.000 0.995 2 T CA -0.283 61.853 62.100 0.060 0.000 1.060 2 T CB 1.166 70.059 68.868 0.042 0.000 0.967 2 T HN 0.582 nan 8.240 nan 0.000 0.476 3 K N 0.906 121.353 120.400 0.078 0.000 2.375 3 K HA 0.804 5.111 4.320 -0.022 0.000 0.249 3 K C -0.873 175.766 176.600 0.065 0.000 0.942 3 K CA -0.915 55.430 56.287 0.097 0.000 0.806 3 K CB 2.539 35.099 32.500 0.100 0.000 1.227 3 K HN 0.697 nan 8.250 nan 0.000 0.430 4 A N 1.183 124.059 122.820 0.094 0.000 2.569 4 A HA 0.864 5.171 4.320 -0.022 0.000 0.290 4 A C -1.629 176.057 177.584 0.171 0.000 1.136 4 A CA -0.737 51.346 52.037 0.076 0.000 0.710 4 A CB 2.050 21.012 19.000 -0.064 0.000 1.303 4 A HN 0.415 nan 8.150 nan 0.000 0.413 5 V N -1.153 118.846 119.914 0.141 0.000 3.178 5 V HA 0.687 4.794 4.120 -0.022 0.000 0.302 5 V C -1.666 174.504 176.094 0.127 0.000 1.262 5 V CA -0.188 62.182 62.300 0.116 0.000 1.030 5 V CB 1.882 33.709 31.823 0.008 0.000 1.074 5 V HN 1.822 nan 8.190 nan 0.000 0.438 6 C N 4.844 124.210 119.300 0.110 0.000 2.716 6 C HA 0.707 5.154 4.460 -0.022 0.000 0.366 6 C C -0.938 174.074 174.990 0.036 0.000 1.073 6 C CA -0.368 58.706 59.018 0.092 0.000 1.260 6 C CB 0.641 28.492 27.740 0.185 0.000 1.755 6 C HN 0.841 nan 8.230 nan 0.000 0.475 7 V N 7.571 127.495 119.914 0.016 0.000 2.385 7 V HA 0.328 4.435 4.120 -0.022 0.000 0.269 7 V C 0.190 176.287 176.094 0.005 0.000 1.043 7 V CA -0.091 62.211 62.300 0.003 0.000 0.906 7 V CB 1.007 32.827 31.823 -0.004 0.000 0.995 7 V HN 0.725 nan 8.190 nan 0.000 0.467 8 L N 6.470 127.697 121.223 0.006 0.000 2.276 8 L HA 0.550 4.877 4.340 -0.022 0.000 0.286 8 L C 0.249 177.111 176.870 -0.013 0.000 1.061 8 L CA -0.023 54.818 54.840 0.002 0.000 0.807 8 L CB 0.614 42.683 42.059 0.016 0.000 1.177 8 L HN 0.573 nan 8.230 nan 0.000 0.429 9 K N 1.860 122.249 120.400 -0.020 0.000 2.508 9 K HA 0.791 5.099 4.320 -0.022 0.000 0.260 9 K C -0.340 176.242 176.600 -0.030 0.000 0.949 9 K CA -0.750 55.523 56.287 -0.023 0.000 0.834 9 K CB 2.787 35.275 32.500 -0.019 0.000 1.365 9 K HN 0.701 nan 8.250 nan 0.000 0.437 10 G N -0.083 108.699 108.800 -0.029 0.000 2.911 10 G HA2 0.188 4.135 3.960 -0.022 0.000 0.299 10 G HA3 0.188 4.135 3.960 -0.022 0.000 0.299 10 G C -0.742 174.145 174.900 -0.023 0.000 1.283 10 G CA -0.372 44.710 45.100 -0.031 0.000 0.805 10 G HN 0.482 nan 8.290 nan 0.000 0.548 11 D N -0.211 120.177 120.400 -0.020 0.000 2.339 11 D HA 0.242 4.869 4.640 -0.022 0.000 0.217 11 D C 1.250 177.543 176.300 -0.012 0.000 1.050 11 D CA 0.718 54.710 54.000 -0.014 0.000 0.856 11 D CB 0.891 41.684 40.800 -0.010 0.000 0.922 11 D HN 0.440 nan 8.370 nan 0.000 0.518 12 G N 0.942 109.733 108.800 -0.015 0.000 3.135 12 G HA2 0.321 4.268 3.960 -0.022 0.000 0.159 12 G HA3 0.321 4.268 3.960 -0.022 0.000 0.159 12 G C -1.605 173.284 174.900 -0.017 0.000 1.244 12 G CA -0.547 44.546 45.100 -0.013 0.000 0.965 12 G HN -0.111 nan 8.290 nan 0.000 0.599 13 P HA 0.122 nan 4.420 nan 0.000 0.241 13 P C 0.209 177.489 177.300 -0.033 0.000 1.191 13 P CA 0.152 63.239 63.100 -0.022 0.000 0.771 13 P CB 0.199 31.887 31.700 -0.020 0.000 0.929 14 V N 2.581 122.470 119.914 -0.040 0.000 2.470 14 V HA 0.166 4.273 4.120 -0.022 0.000 0.276 14 V C 0.495 176.561 176.094 -0.046 0.000 1.040 14 V CA 0.090 62.356 62.300 -0.056 0.000 1.008 14 V CB 0.261 32.042 31.823 -0.071 0.000 0.990 14 V HN 0.288 nan 8.190 nan 0.000 0.477 15 Q N 4.100 123.872 119.800 -0.046 0.000 2.416 15 Q HA 0.847 5.174 4.340 -0.022 0.000 0.281 15 Q C -0.610 175.368 176.000 -0.037 0.000 1.067 15 Q CA -0.768 55.015 55.803 -0.035 0.000 0.809 15 Q CB 2.756 31.478 28.738 -0.027 0.000 1.418 15 Q HN 0.765 nan 8.270 nan 0.000 0.411 16 G N 0.697 109.481 108.800 -0.027 0.000 2.608 16 G HA2 0.616 4.563 3.960 -0.022 0.000 0.291 16 G HA3 0.616 4.563 3.960 -0.022 0.000 0.291 16 G C -2.153 172.733 174.900 -0.023 0.000 1.425 16 G CA -0.584 44.499 45.100 -0.028 0.000 0.787 16 G HN 0.647 nan 8.290 nan 0.000 0.484 17 I N 0.199 120.747 120.570 -0.037 0.000 2.548 17 I HA 0.662 4.819 4.170 -0.022 0.000 0.287 17 I C -1.492 174.563 176.117 -0.103 0.000 1.103 17 I CA -1.237 60.032 61.300 -0.052 0.000 1.049 17 I CB 1.616 39.587 38.000 -0.048 0.000 1.232 17 I HN 0.375 nan 8.210 nan 0.000 0.429 18 I N 7.079 127.570 120.570 -0.133 0.000 2.498 18 I HA 0.451 4.608 4.170 -0.022 0.000 0.290 18 I C -0.655 175.175 176.117 -0.477 0.000 1.032 18 I CA -0.640 60.487 61.300 -0.289 0.000 1.073 18 I CB 1.904 39.803 38.000 -0.168 0.000 1.251 18 I HN 0.531 nan 8.210 nan 0.000 0.426 19 N N 5.511 123.695 118.700 -0.859 0.000 2.370 19 N HA 0.617 5.344 4.740 -0.022 0.000 0.303 19 N C -1.303 173.470 175.510 -1.230 0.000 1.103 19 N CA -0.320 52.114 53.050 -1.027 0.000 0.848 19 N CB 2.410 39.919 38.487 -1.630 0.000 1.235 19 N HN 0.226 nan 8.380 nan 0.000 0.496 20 F N 0.178 119.822 119.950 -0.510 0.000 2.532 20 F HA 0.401 4.915 4.527 -0.021 0.000 0.321 20 F C 0.442 176.200 175.800 -0.070 0.000 1.089 20 F CA -0.736 57.131 58.000 -0.221 0.000 0.926 20 F CB 2.042 40.990 39.000 -0.086 0.000 1.168 20 F HN 0.291 nan 8.300 nan 0.000 0.459 21 E N 2.095 122.495 120.200 0.333 0.000 2.278 21 E HA 0.249 4.587 4.350 -0.022 0.000 0.272 21 E C -1.721 175.032 176.600 0.255 0.000 0.890 21 E CA -0.655 55.950 56.400 0.340 0.000 0.770 21 E CB 1.848 31.866 29.700 0.530 0.000 1.212 21 E HN 0.728 nan 8.360 nan 0.000 0.415 22 Q N 4.675 124.581 119.800 0.177 0.000 2.394 22 Q HA 0.246 4.573 4.340 -0.022 0.000 0.261 22 Q C 0.058 176.116 176.000 0.096 0.000 1.023 22 Q CA -0.328 55.552 55.803 0.129 0.000 0.720 22 Q CB 1.017 29.818 28.738 0.106 0.000 1.241 22 Q HN 0.534 nan 8.270 nan 0.000 0.483 23 K N 1.626 122.077 120.400 0.086 0.000 2.063 23 K HA -0.125 4.182 4.320 -0.022 0.000 0.208 23 K C -0.278 176.350 176.600 0.047 0.000 1.048 23 K CA 1.335 57.659 56.287 0.062 0.000 0.928 23 K CB 0.241 32.770 32.500 0.049 0.000 0.713 23 K HN 0.537 nan 8.250 nan 0.000 0.442 24 E N 0.211 120.437 120.200 0.043 0.000 2.266 24 E HA 0.143 4.480 4.350 -0.022 0.000 0.268 24 E C -1.087 175.531 176.600 0.030 0.000 0.879 24 E CA -0.658 55.761 56.400 0.032 0.000 0.762 24 E CB 2.005 31.720 29.700 0.024 0.000 1.199 24 E HN 0.055 nan 8.360 nan 0.000 0.422 25 S N 2.919 118.632 115.700 0.023 0.000 2.558 25 S HA -0.037 4.420 4.470 -0.022 0.000 0.293 25 S C 0.530 175.136 174.600 0.010 0.000 1.292 25 S CA -0.540 57.670 58.200 0.018 0.000 1.063 25 S CB 0.052 63.260 63.200 0.013 0.000 0.831 25 S HN 0.725 nan 8.310 nan 0.000 0.499 26 N N 0.413 119.114 118.700 0.003 0.000 2.696 26 N HA -0.146 4.581 4.740 -0.022 0.000 0.249 26 N C 0.389 175.898 175.510 -0.000 0.000 1.090 26 N CA 1.170 54.211 53.050 -0.014 0.000 0.716 26 N CB -1.654 36.814 38.487 -0.031 0.000 1.020 26 N HN 0.937 nan 8.380 nan 0.000 0.548 27 G N 0.163 108.974 108.800 0.018 0.000 2.552 27 G HA2 0.625 4.572 3.960 -0.022 0.000 0.318 27 G HA3 0.625 4.572 3.960 -0.022 0.000 0.318 27 G C -2.483 172.442 174.900 0.043 0.000 1.240 27 G CA -0.872 44.244 45.100 0.027 0.000 1.002 27 G HN -0.038 nan 8.290 nan 0.000 0.493 28 P HA 0.271 nan 4.420 nan 0.000 0.274 28 P C -0.607 176.755 177.300 0.104 0.000 1.231 28 P CA -0.253 62.890 63.100 0.072 0.000 0.790 28 P CB 1.523 33.262 31.700 0.065 0.000 0.951 29 V N 3.513 123.508 119.914 0.136 0.000 2.370 29 V HA 0.239 4.346 4.120 -0.022 0.000 0.283 29 V C 0.734 176.960 176.094 0.219 0.000 1.023 29 V CA -0.597 61.818 62.300 0.191 0.000 0.857 29 V CB 1.049 33.006 31.823 0.224 0.000 0.985 29 V HN 0.420 nan 8.190 nan 0.000 0.443 30 K N 3.469 124.023 120.400 0.257 0.000 2.234 30 K HA 0.594 4.901 4.320 -0.022 0.000 0.282 30 K C -0.968 175.844 176.600 0.352 0.000 1.039 30 K CA -0.397 56.068 56.287 0.297 0.000 0.928 30 K CB 1.954 34.637 32.500 0.303 0.000 1.039 30 K HN 0.453 nan 8.250 nan 0.000 0.470 31 V N 4.022 124.090 119.914 0.256 0.000 2.444 31 V HA 0.489 4.596 4.120 -0.022 0.000 0.294 31 V C -0.947 175.237 176.094 0.150 0.000 1.022 31 V CA -0.866 61.433 62.300 -0.002 0.000 0.850 31 V CB 0.678 32.486 31.823 -0.025 0.000 0.992 31 V HN 0.929 nan 8.190 nan 0.000 0.426 32 W N 3.512 124.694 121.300 -0.195 0.000 3.213 32 W HA 0.940 5.589 4.660 -0.018 0.000 0.318 32 W C -0.138 176.301 176.519 -0.134 0.000 1.248 32 W CA -0.105 57.163 57.345 -0.128 0.000 1.187 32 W CB 1.294 30.706 29.460 -0.080 0.000 1.403 32 W HN 1.010 nan 8.180 nan 0.000 0.556 33 G N 0.489 109.320 108.800 0.052 0.000 2.398 33 G HA2 0.445 4.392 3.960 -0.022 0.000 0.251 33 G HA3 0.445 4.392 3.960 -0.022 0.000 0.251 33 G C -1.557 173.329 174.900 -0.022 0.000 1.277 33 G CA -0.203 44.879 45.100 -0.030 0.000 0.927 33 G HN 1.135 nan 8.290 nan 0.000 0.477 34 S N -1.096 114.574 115.700 -0.051 0.000 2.541 34 S HA 0.798 5.255 4.470 -0.022 0.000 0.271 34 S C -1.332 173.226 174.600 -0.069 0.000 1.133 34 S CA -0.624 57.543 58.200 -0.054 0.000 0.876 34 S CB 1.192 64.377 63.200 -0.025 0.000 1.105 34 S HN 0.787 nan 8.310 nan 0.000 0.470 35 I N 3.667 124.186 120.570 -0.085 0.000 2.582 35 I HA 0.515 4.672 4.170 -0.022 0.000 0.292 35 I C -0.578 175.489 176.117 -0.084 0.000 1.066 35 I CA -0.763 60.484 61.300 -0.087 0.000 1.053 35 I CB 2.310 40.238 38.000 -0.121 0.000 1.241 35 I HN 0.653 nan 8.210 nan 0.000 0.421 36 K N 2.806 123.162 120.400 -0.073 0.000 2.400 36 K HA 0.818 5.125 4.320 -0.022 0.000 0.246 36 K C 0.398 176.955 176.600 -0.072 0.000 0.995 36 K CA -0.503 55.745 56.287 -0.065 0.000 0.840 36 K CB 2.118 34.593 32.500 -0.042 0.000 1.293 36 K HN 0.762 nan 8.250 nan 0.000 0.445 37 G N -0.298 108.465 108.800 -0.061 0.000 2.136 37 G HA2 -0.226 3.721 3.960 -0.022 0.000 0.242 37 G HA3 -0.226 3.721 3.960 -0.022 0.000 0.242 37 G C -0.072 174.781 174.900 -0.079 0.000 0.989 37 G CA 0.197 45.264 45.100 -0.055 0.000 0.682 37 G HN 1.006 nan 8.290 nan 0.000 0.522 38 V N -2.084 117.757 119.914 -0.121 0.000 3.093 38 V HA 0.949 5.056 4.120 -0.022 0.000 0.320 38 V C 0.823 176.889 176.094 -0.047 0.000 1.093 38 V CA -0.046 62.137 62.300 -0.195 0.000 1.016 38 V CB 1.393 32.870 31.823 -0.577 0.000 1.096 38 V HN 1.081 nan 8.190 nan 0.000 0.452 39 T N -0.616 113.991 114.554 0.087 0.000 2.898 39 T HA 0.258 4.595 4.350 -0.022 0.000 0.301 39 T C 0.157 174.999 174.700 0.237 0.000 1.049 39 T CA -0.269 61.932 62.100 0.168 0.000 1.095 39 T CB 0.573 69.551 68.868 0.183 0.000 0.976 39 T HN 1.057 nan 8.240 nan 0.000 0.539 40 E N 0.976 121.247 120.200 0.118 0.000 2.558 40 E HA 0.354 4.691 4.350 -0.022 0.000 0.255 40 E C 0.732 177.377 176.600 0.074 0.000 0.968 40 E CA 0.832 57.284 56.400 0.088 0.000 0.939 40 E CB -0.626 29.101 29.700 0.044 0.000 0.921 40 E HN 1.083 nan 8.360 nan 0.000 0.477 41 G N 2.607 111.444 108.800 0.062 0.000 2.298 41 G HA2 -0.104 3.843 3.960 -0.022 0.000 0.309 41 G HA3 -0.104 3.843 3.960 -0.022 0.000 0.309 41 G C -1.422 173.437 174.900 -0.068 0.000 1.279 41 G CA -0.692 44.396 45.100 -0.020 0.000 1.042 41 G HN 0.476 nan 8.290 nan 0.000 0.480 42 L N 1.709 122.833 121.223 -0.165 0.000 2.371 42 L HA 0.593 4.920 4.340 -0.022 0.000 0.272 42 L C 0.276 176.906 176.870 -0.400 0.000 1.124 42 L CA -0.117 54.635 54.840 -0.148 0.000 0.816 42 L CB 1.069 43.083 42.059 -0.075 0.000 1.129 42 L HN 0.576 nan 8.230 nan 0.000 0.448 43 H N 1.856 120.943 119.070 0.027 0.000 2.744 43 H HA 0.329 4.872 4.556 -0.021 0.000 0.339 43 H C 0.086 175.462 175.328 0.080 0.000 1.004 43 H CA -0.756 55.328 56.048 0.059 0.000 1.257 43 H CB 1.733 31.518 29.762 0.039 0.000 1.552 43 H HN 0.748 nan 8.280 nan 0.000 0.522 44 G N 1.787 110.696 108.800 0.182 0.000 2.391 44 G HA2 0.136 4.083 3.960 -0.022 0.000 0.234 44 G HA3 0.136 4.083 3.960 -0.022 0.000 0.234 44 G C -0.890 174.025 174.900 0.025 0.000 1.284 44 G CA 0.181 45.313 45.100 0.054 0.000 0.873 44 G HN 0.407 nan 8.290 nan 0.000 0.549 45 F N 2.665 122.318 119.950 -0.494 0.000 2.828 45 F HA 0.461 4.976 4.527 -0.021 0.000 0.355 45 F C -0.478 175.159 175.800 -0.272 0.000 1.200 45 F CA -1.018 56.826 58.000 -0.260 0.000 1.062 45 F CB 0.960 39.925 39.000 -0.057 0.000 1.351 45 F HN 0.639 nan 8.300 nan 0.000 0.504 46 H N 2.794 121.827 119.070 -0.061 0.000 2.895 46 H HA 0.671 5.213 4.556 -0.023 0.000 0.373 46 H C -1.200 174.074 175.328 -0.091 0.000 1.174 46 H CA -1.498 54.476 56.048 -0.123 0.000 1.144 46 H CB 2.124 31.736 29.762 -0.250 0.000 1.793 46 H HN 0.186 nan 8.280 nan 0.000 0.551 47 V N 2.906 122.850 119.914 0.051 0.000 2.406 47 V HA 0.096 4.203 4.120 -0.022 0.000 0.272 47 V C 0.254 176.404 176.094 0.093 0.000 1.043 47 V CA -0.340 61.995 62.300 0.058 0.000 0.915 47 V CB 0.072 31.910 31.823 0.025 0.000 0.988 47 V HN 0.725 nan 8.190 nan 0.000 0.466 48 H N 2.707 121.767 119.070 -0.016 0.000 2.508 48 H HA 0.226 4.769 4.556 -0.021 0.000 0.344 48 H C 0.871 176.125 175.328 -0.124 0.000 1.192 48 H CA -0.409 55.631 56.048 -0.013 0.000 1.290 48 H CB 2.249 32.025 29.762 0.022 0.000 1.571 48 H HN 0.750 nan 8.280 nan 0.000 0.555 49 E N 1.671 121.773 120.200 -0.163 0.000 2.072 49 E HA -0.097 4.240 4.350 -0.022 0.000 0.191 49 E C -0.462 175.858 176.600 -0.466 0.000 0.985 49 E CA 0.980 57.118 56.400 -0.438 0.000 0.801 49 E CB 0.270 29.436 29.700 -0.890 0.000 0.750 49 E HN 0.238 nan 8.360 nan 0.000 0.452 50 F N -0.515 119.438 119.950 0.005 0.000 2.443 50 F HA 0.421 4.942 4.527 -0.011 0.000 0.335 50 F C 0.983 176.758 175.800 -0.042 0.000 1.104 50 F CA -0.960 57.023 58.000 -0.029 0.000 1.013 50 F CB 1.696 40.694 39.000 -0.004 0.000 1.136 50 F HN -0.131 nan 8.300 nan 0.000 0.470 51 G N 1.191 110.065 108.800 0.124 0.000 3.471 51 G HA2 0.076 4.023 3.960 -0.022 0.000 0.254 51 G HA3 0.076 4.023 3.960 -0.022 0.000 0.254 51 G C -0.685 174.243 174.900 0.046 0.000 1.199 51 G CA -0.090 45.033 45.100 0.039 0.000 1.683 51 G HN 0.492 nan 8.290 nan 0.000 0.625 52 D N 0.198 120.648 120.400 0.084 0.000 2.440 52 D HA 0.160 4.787 4.640 -0.022 0.000 0.239 52 D C 0.083 176.402 176.300 0.031 0.000 1.084 52 D CA -0.684 53.343 54.000 0.044 0.000 0.843 52 D CB 1.191 42.008 40.800 0.029 0.000 1.097 52 D HN 0.076 nan 8.370 nan 0.000 0.531 53 N N 2.027 120.730 118.700 0.006 0.000 2.275 53 N HA 0.068 4.795 4.740 -0.022 0.000 0.236 53 N C 0.993 176.498 175.510 -0.008 0.000 1.154 53 N CA -0.054 52.994 53.050 -0.003 0.000 0.866 53 N CB 0.496 38.977 38.487 -0.010 0.000 1.093 53 N HN 0.197 nan 8.380 nan 0.000 0.515 54 T N -0.419 114.129 114.554 -0.009 0.000 2.624 54 T HA -0.176 4.162 4.350 -0.022 0.000 0.268 54 T C 1.107 175.800 174.700 -0.011 0.000 1.041 54 T CA 1.833 63.924 62.100 -0.014 0.000 1.159 54 T CB -0.165 68.691 68.868 -0.021 0.000 0.863 54 T HN 0.410 nan 8.240 nan 0.000 0.434 55 A N 0.268 123.083 122.820 -0.007 0.000 2.701 55 A HA 0.653 4.960 4.320 -0.022 0.000 0.297 55 A C 0.959 178.540 177.584 -0.006 0.000 1.197 55 A CA 0.372 52.406 52.037 -0.006 0.000 0.963 55 A CB -0.487 18.511 19.000 -0.003 0.000 1.175 55 A HN 0.830 nan 8.150 nan 0.000 0.531 56 G N -1.382 107.412 108.800 -0.009 0.000 2.587 56 G HA2 -0.219 3.729 3.960 -0.022 0.000 0.212 56 G HA3 -0.219 3.729 3.960 -0.022 0.000 0.212 56 G C 0.801 175.689 174.900 -0.020 0.000 1.327 56 G CA -0.341 44.749 45.100 -0.016 0.000 0.898 56 G HN 0.693 nan 8.290 nan 0.000 0.551 57 c N -0.470 118.106 118.600 -0.039 0.000 2.419 57 c HA 0.083 4.640 4.570 -0.022 0.000 0.283 57 c C 3.133 177.192 174.090 -0.052 0.000 1.373 57 c CA 2.067 58.355 56.329 -0.069 0.000 1.781 57 c CB -1.458 40.982 42.510 -0.116 0.000 1.886 57 c HN 1.046 nan 8.230 nan 0.000 0.520 58 T N 0.637 115.181 114.554 -0.016 0.000 2.803 58 T HA -0.146 4.191 4.350 -0.022 0.000 0.269 58 T C 1.805 176.537 174.700 0.054 0.000 1.052 58 T CA 2.096 64.208 62.100 0.020 0.000 1.136 58 T CB -0.250 68.634 68.868 0.027 0.000 0.864 58 T HN 0.589 nan 8.240 nan 0.000 0.467 59 S N 0.727 116.454 115.700 0.045 0.000 2.507 59 S HA 0.162 4.619 4.470 -0.022 0.000 0.235 59 S C 2.229 176.923 174.600 0.157 0.000 0.988 59 S CA 0.649 58.891 58.200 0.070 0.000 0.944 59 S CB -0.347 62.871 63.200 0.029 0.000 0.762 59 S HN 0.668 nan 8.310 nan 0.000 0.526 60 A N 1.110 124.011 122.820 0.135 0.000 2.172 60 A HA 0.444 4.751 4.320 -0.022 0.000 0.216 60 A C 1.429 179.190 177.584 0.296 0.000 1.154 60 A CA 0.883 53.035 52.037 0.192 0.000 0.701 60 A CB -0.990 18.037 19.000 0.045 0.000 0.789 60 A HN 0.786 nan 8.150 nan 0.000 0.465 61 G N -0.912 108.077 108.800 0.315 0.000 2.642 61 G HA2 -0.155 3.792 3.960 -0.022 0.000 0.231 61 G HA3 -0.155 3.792 3.960 -0.022 0.000 0.231 61 G C -2.504 172.547 174.900 0.252 0.000 1.338 61 G CA -0.225 45.046 45.100 0.285 0.000 0.883 61 G HN 0.491 nan 8.290 nan 0.000 0.570 62 P HA 0.271 nan 4.420 nan 0.000 0.293 62 P C -0.097 177.101 177.300 -0.169 0.000 1.304 62 P CA -0.439 62.643 63.100 -0.031 0.000 0.767 62 P CB 0.314 31.926 31.700 -0.147 0.000 1.247 63 H N -1.105 117.641 119.070 -0.539 0.000 2.897 63 H HA 0.021 4.563 4.556 -0.023 0.000 0.347 63 H C 0.051 175.156 175.328 -0.371 0.000 1.068 63 H CA -0.613 55.079 56.048 -0.594 0.000 1.426 63 H CB -0.039 29.403 29.762 -0.533 0.000 1.410 63 H HN 0.283 nan 8.280 nan 0.000 0.597 64 F N 3.642 123.445 119.950 -0.245 0.000 2.538 64 F HA -0.042 4.475 4.527 -0.017 0.000 0.382 64 F C 0.221 175.905 175.800 -0.192 0.000 1.069 64 F CA -0.396 57.471 58.000 -0.222 0.000 1.138 64 F CB -0.205 38.695 39.000 -0.166 0.000 1.068 64 F HN 0.474 nan 8.300 nan 0.000 0.556 65 N N 8.067 126.487 118.700 -0.468 0.000 2.687 65 N HA 0.301 5.029 4.740 -0.022 0.000 0.275 65 N C -2.062 173.202 175.510 -0.411 0.000 1.789 65 N CA -1.521 51.265 53.050 -0.439 0.000 0.806 65 N CB 0.511 38.759 38.487 -0.397 0.000 1.256 65 N HN 0.254 nan 8.380 nan 0.000 0.500 66 P HA -0.066 nan 4.420 nan 0.000 0.220 66 P C 0.792 177.942 177.300 -0.251 0.000 1.148 66 P CA 0.825 63.691 63.100 -0.390 0.000 0.803 66 P CB 0.567 31.966 31.700 -0.501 0.000 0.782 67 L N -0.777 120.289 121.223 -0.262 0.000 2.653 67 L HA 0.162 4.489 4.340 -0.022 0.000 0.231 67 L C 0.356 177.175 176.870 -0.085 0.000 1.153 67 L CA -0.123 54.633 54.840 -0.140 0.000 0.933 67 L CB -0.629 41.359 42.059 -0.120 0.000 1.175 67 L HN -0.171 nan 8.230 nan 0.000 0.473 68 S N 0.986 116.634 115.700 -0.088 0.000 3.550 68 S HA -0.145 4.312 4.470 -0.022 0.000 0.372 68 S C 0.364 174.960 174.600 -0.008 0.000 0.966 68 S CA 0.518 58.692 58.200 -0.043 0.000 1.229 68 S CB -1.176 62.002 63.200 -0.037 0.000 0.917 68 S HN 0.379 nan 8.310 nan 0.000 0.496 69 R N 0.858 121.375 120.500 0.028 0.000 2.700 69 R HA 0.567 4.894 4.340 -0.022 0.000 0.253 69 R C 0.638 176.971 176.300 0.055 0.000 1.091 69 R CA -0.799 55.312 56.100 0.018 0.000 1.104 69 R CB 0.495 30.779 30.300 -0.026 0.000 1.202 69 R HN 0.305 nan 8.270 nan 0.000 0.532 70 K N 0.374 120.742 120.400 -0.052 0.000 2.107 70 K HA 0.114 4.421 4.320 -0.022 0.000 0.251 70 K C -0.066 176.255 176.600 -0.464 0.000 1.012 70 K CA -0.433 55.791 56.287 -0.105 0.000 0.920 70 K CB 0.312 32.770 32.500 -0.071 0.000 1.033 70 K HN 0.427 nan 8.250 nan 0.000 0.478 71 H N -0.613 118.086 119.070 -0.619 0.000 2.815 71 H HA 0.273 4.816 4.556 -0.022 0.000 0.350 71 H C 0.093 175.219 175.328 -0.337 0.000 1.080 71 H CA 1.178 56.785 56.048 -0.735 0.000 1.433 71 H CB 0.524 30.110 29.762 -0.294 0.000 1.432 71 H HN 0.645 nan 8.280 nan 0.000 0.592 72 G N 1.786 110.039 108.800 -0.913 0.000 2.815 72 G HA2 0.499 4.446 3.960 -0.022 0.000 0.305 72 G HA3 0.499 4.446 3.960 -0.022 0.000 0.305 72 G C -0.499 174.101 174.900 -0.500 0.000 1.277 72 G CA -0.458 44.328 45.100 -0.523 0.000 0.795 72 G HN 0.890 nan 8.290 nan 0.000 0.528 73 G N -0.960 107.710 108.800 -0.217 0.000 2.491 73 G HA2 0.600 4.547 3.960 -0.022 0.000 0.327 73 G HA3 0.600 4.547 3.960 -0.022 0.000 0.327 73 G C -1.303 173.562 174.900 -0.058 0.000 1.189 73 G CA -1.109 43.934 45.100 -0.095 0.000 0.956 73 G HN 0.321 nan 8.290 nan 0.000 0.491 74 P HA -0.006 nan 4.420 nan 0.000 0.225 74 P C 0.775 178.085 177.300 0.017 0.000 1.148 74 P CA 0.914 64.031 63.100 0.028 0.000 0.779 74 P CB 0.382 32.126 31.700 0.074 0.000 0.780 75 K N -0.063 120.341 120.400 0.006 0.000 2.440 75 K HA 0.193 4.501 4.320 -0.022 0.000 0.206 75 K C -0.062 176.532 176.600 -0.011 0.000 1.025 75 K CA -0.027 56.264 56.287 0.005 0.000 1.135 75 K CB 0.307 32.814 32.500 0.012 0.000 0.856 75 K HN 0.210 nan 8.250 nan 0.000 0.502 76 D N 0.957 121.339 120.400 -0.029 0.000 2.193 76 D HA 0.042 4.669 4.640 -0.022 0.000 0.249 76 D C 1.092 177.367 176.300 -0.041 0.000 1.034 76 D CA -0.206 53.768 54.000 -0.043 0.000 0.902 76 D CB 1.947 42.703 40.800 -0.073 0.000 1.182 76 D HN 0.049 nan 8.370 nan 0.000 0.436 77 E N 1.028 121.207 120.200 -0.035 0.000 2.051 77 E HA -0.210 4.127 4.350 -0.022 0.000 0.192 77 E C 0.082 176.653 176.600 -0.048 0.000 0.991 77 E CA 0.895 57.277 56.400 -0.030 0.000 0.799 77 E CB 0.257 29.943 29.700 -0.023 0.000 0.748 77 E HN 0.277 nan 8.360 nan 0.000 0.449 78 E N 0.835 120.996 120.200 -0.065 0.000 1.941 78 E HA 0.094 4.431 4.350 -0.022 0.000 0.275 78 E C -1.026 175.483 176.600 -0.152 0.000 1.113 78 E CA -0.184 56.161 56.400 -0.090 0.000 0.878 78 E CB 0.144 29.797 29.700 -0.080 0.000 1.070 78 E HN 0.229 nan 8.360 nan 0.000 0.399 79 R N 1.917 122.318 120.500 -0.165 0.000 2.692 79 R HA 0.420 4.747 4.340 -0.022 0.000 0.269 79 R C -0.921 175.263 176.300 -0.193 0.000 1.030 79 R CA -0.966 54.980 56.100 -0.256 0.000 0.882 79 R CB 0.601 30.795 30.300 -0.176 0.000 1.250 79 R HN 0.350 nan 8.270 nan 0.000 0.465 80 H N 0.081 119.090 119.070 -0.102 0.000 2.707 80 H HA 0.062 4.606 4.556 -0.020 0.000 0.359 80 H C 1.200 176.449 175.328 -0.131 0.000 1.113 80 H CA -0.436 55.545 56.048 -0.112 0.000 1.422 80 H CB 1.435 31.180 29.762 -0.029 0.000 1.443 80 H HN 0.311 nan 8.280 nan 0.000 0.591 81 V N 2.647 122.492 119.914 -0.114 0.000 2.317 81 V HA -0.270 3.837 4.120 -0.022 0.000 0.251 81 V C 2.313 178.422 176.094 0.024 0.000 1.065 81 V CA 2.394 64.614 62.300 -0.134 0.000 1.049 81 V CB -0.760 30.794 31.823 -0.449 0.000 0.651 81 V HN 1.086 nan 8.190 nan 0.000 0.450 82 G N -0.720 108.115 108.800 0.059 0.000 2.956 82 G HA2 -0.075 3.873 3.960 -0.022 0.000 0.207 82 G HA3 -0.075 3.873 3.960 -0.022 0.000 0.207 82 G C 0.163 175.117 174.900 0.090 0.000 1.162 82 G CA -0.046 45.123 45.100 0.114 0.000 0.796 82 G HN 0.460 nan 8.290 nan 0.000 0.527 83 D N 0.844 121.302 120.400 0.097 0.000 2.435 83 D HA 0.195 4.822 4.640 -0.022 0.000 0.230 83 D C 1.094 177.477 176.300 0.139 0.000 1.215 83 D CA 0.009 54.075 54.000 0.111 0.000 0.947 83 D CB 0.987 41.754 40.800 -0.055 0.000 1.048 83 D HN 0.144 nan 8.370 nan 0.000 0.512 84 L N 1.101 122.448 121.223 0.207 0.000 2.700 84 L HA 0.259 4.586 4.340 -0.022 0.000 0.234 84 L C 1.528 178.562 176.870 0.273 0.000 1.156 84 L CA -0.280 54.685 54.840 0.209 0.000 0.946 84 L CB -0.229 41.933 42.059 0.172 0.000 1.216 84 L HN 0.513 nan 8.230 nan 0.000 0.493 85 G N 0.900 109.857 108.800 0.262 0.000 2.520 85 G HA2 -0.240 3.707 3.960 -0.022 0.000 0.248 85 G HA3 -0.240 3.707 3.960 -0.022 0.000 0.248 85 G C -0.303 174.725 174.900 0.214 0.000 1.161 85 G CA -0.458 44.771 45.100 0.214 0.000 0.946 85 G HN 0.283 nan 8.290 nan 0.000 0.565 86 N N 0.109 118.903 118.700 0.156 0.000 2.240 86 N HA 0.590 5.317 4.740 -0.022 0.000 0.302 86 N C -0.064 175.464 175.510 0.029 0.000 1.106 86 N CA 0.221 53.335 53.050 0.107 0.000 0.778 86 N CB 2.499 41.027 38.487 0.068 0.000 1.431 86 N HN 1.225 nan 8.380 nan 0.000 0.479 87 V N -1.094 118.789 119.914 -0.052 0.000 2.713 87 V HA 0.691 4.799 4.120 -0.022 0.000 0.307 87 V C 0.135 176.218 176.094 -0.017 0.000 1.052 87 V CA -0.260 61.948 62.300 -0.153 0.000 0.967 87 V CB 1.510 33.104 31.823 -0.382 0.000 1.019 87 V HN 0.553 nan 8.190 nan 0.000 0.459 88 T N 3.519 118.060 114.554 -0.022 0.000 2.786 88 T HA 0.760 5.097 4.350 -0.022 0.000 0.283 88 T C -0.006 174.710 174.700 0.027 0.000 0.992 88 T CA 0.093 62.206 62.100 0.022 0.000 0.954 88 T CB 1.198 70.069 68.868 0.004 0.000 0.934 88 T HN 1.319 nan 8.240 nan 0.000 0.440 89 A N 3.343 126.212 122.820 0.082 0.000 2.306 89 A HA 0.702 5.009 4.320 -0.022 0.000 0.314 89 A C 0.211 177.819 177.584 0.041 0.000 1.164 89 A CA -0.887 51.182 52.037 0.054 0.000 0.822 89 A CB 0.455 19.503 19.000 0.080 0.000 1.130 89 A HN 0.855 nan 8.150 nan 0.000 0.496 90 D N 1.052 121.463 120.400 0.018 0.000 2.478 90 D HA 0.195 4.822 4.640 -0.022 0.000 0.274 90 D C 0.696 177.006 176.300 0.018 0.000 1.234 90 D CA -0.448 53.560 54.000 0.014 0.000 1.069 90 D CB 0.435 41.237 40.800 0.004 0.000 1.113 90 D HN 0.216 nan 8.370 nan 0.000 0.571 91 K N -0.655 119.753 120.400 0.013 0.000 2.283 91 K HA -0.065 4.242 4.320 -0.022 0.000 0.202 91 K C 0.752 177.357 176.600 0.009 0.000 1.048 91 K CA 0.746 57.041 56.287 0.013 0.000 0.948 91 K CB -0.232 32.273 32.500 0.009 0.000 0.742 91 K HN 0.457 nan 8.250 nan 0.000 0.458 92 D N -0.251 120.152 120.400 0.004 0.000 2.363 92 D HA -0.010 4.617 4.640 -0.022 0.000 0.220 92 D C 0.988 177.286 176.300 -0.004 0.000 0.994 92 D CA 0.766 54.766 54.000 -0.000 0.000 0.890 92 D CB 0.305 41.103 40.800 -0.003 0.000 0.906 92 D HN 0.340 nan 8.370 nan 0.000 0.530 93 G N 0.668 109.468 108.800 0.000 0.000 2.143 93 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.248 93 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.248 93 G C 0.235 175.117 174.900 -0.031 0.000 0.991 93 G CA 0.171 45.266 45.100 -0.009 0.000 0.689 93 G HN 0.283 nan 8.290 nan 0.000 0.522 94 V N 0.480 120.380 119.914 -0.024 0.000 2.435 94 V HA 0.794 4.901 4.120 -0.022 0.000 0.290 94 V C 0.542 176.614 176.094 -0.037 0.000 1.030 94 V CA -0.177 62.102 62.300 -0.035 0.000 0.881 94 V CB 1.686 33.494 31.823 -0.025 0.000 0.983 94 V HN 1.165 nan 8.190 nan 0.000 0.445 95 A N 3.656 126.440 122.820 -0.060 0.000 2.273 95 A HA 0.645 4.952 4.320 -0.022 0.000 0.315 95 A C -0.582 176.954 177.584 -0.080 0.000 1.256 95 A CA -0.641 51.354 52.037 -0.070 0.000 0.851 95 A CB 0.382 19.319 19.000 -0.104 0.000 1.172 95 A HN 0.750 nan 8.150 nan 0.000 0.508 96 D N 2.014 122.380 120.400 -0.058 0.000 2.249 96 D HA 0.395 5.022 4.640 -0.022 0.000 0.246 96 D C -0.450 175.813 176.300 -0.062 0.000 1.114 96 D CA 0.170 54.143 54.000 -0.045 0.000 0.854 96 D CB 1.916 42.705 40.800 -0.019 0.000 1.132 96 D HN 0.186 nan 8.370 nan 0.000 0.461 97 V N 1.831 121.704 119.914 -0.068 0.000 2.398 97 V HA 0.409 4.516 4.120 -0.022 0.000 0.286 97 V C 0.229 176.332 176.094 0.015 0.000 1.026 97 V CA -0.380 61.864 62.300 -0.094 0.000 0.868 97 V CB 1.595 33.297 31.823 -0.203 0.000 0.982 97 V HN 0.475 nan 8.190 nan 0.000 0.443 98 S N 5.931 121.646 115.700 0.024 0.000 2.775 98 S HA 0.701 5.158 4.470 -0.022 0.000 0.277 98 S C -1.023 173.619 174.600 0.070 0.000 1.156 98 S CA -0.356 57.890 58.200 0.076 0.000 1.081 98 S CB 0.340 63.568 63.200 0.046 0.000 1.054 98 S HN 0.576 nan 8.310 nan 0.000 0.482 99 I N 3.087 123.722 120.570 0.108 0.000 2.608 99 I HA 0.506 4.663 4.170 -0.022 0.000 0.295 99 I C -0.351 175.846 176.117 0.132 0.000 1.049 99 I CA -0.616 60.754 61.300 0.117 0.000 1.063 99 I CB 2.291 40.388 38.000 0.161 0.000 1.248 99 I HN 0.530 nan 8.210 nan 0.000 0.424 100 E N 3.984 124.251 120.200 0.112 0.000 2.210 100 E HA 0.429 4.766 4.350 -0.022 0.000 0.266 100 E C -1.842 174.825 176.600 0.113 0.000 0.883 100 E CA -0.568 55.901 56.400 0.116 0.000 0.761 100 E CB 2.122 31.872 29.700 0.084 0.000 1.156 100 E HN 0.541 nan 8.360 nan 0.000 0.412 101 D N 1.222 121.699 120.400 0.128 0.000 2.879 101 D HA 0.210 4.837 4.640 -0.022 0.000 0.236 101 D C -0.365 175.997 176.300 0.103 0.000 1.171 101 D CA -0.471 53.599 54.000 0.117 0.000 0.868 101 D CB 1.590 42.477 40.800 0.144 0.000 1.598 101 D HN 0.273 nan 8.370 nan 0.000 0.497 102 S N 1.171 116.918 115.700 0.077 0.000 2.554 102 S HA 0.150 4.607 4.470 -0.022 0.000 0.226 102 S C 0.971 175.602 174.600 0.051 0.000 0.980 102 S CA -0.295 57.939 58.200 0.058 0.000 0.939 102 S CB 0.445 63.667 63.200 0.037 0.000 0.832 102 S HN 0.292 nan 8.310 nan 0.000 0.486 103 V N 2.100 122.064 119.914 0.083 0.000 2.690 103 V HA 0.290 4.397 4.120 -0.022 0.000 0.240 103 V C 1.256 177.462 176.094 0.187 0.000 1.078 103 V CA 0.292 62.663 62.300 0.117 0.000 1.102 103 V CB -0.304 31.586 31.823 0.112 0.000 0.800 103 V HN 0.685 nan 8.190 nan 0.000 0.479 104 I N -0.787 119.882 120.570 0.166 0.000 2.993 104 I HA 0.412 4.570 4.170 -0.022 0.000 0.286 104 I C 0.160 176.366 176.117 0.148 0.000 1.215 104 I CA 0.648 62.056 61.300 0.181 0.000 1.393 104 I CB 0.585 38.676 38.000 0.151 0.000 1.371 104 I HN 0.157 nan 8.210 nan 0.000 0.602 105 S N 2.671 118.455 115.700 0.140 0.000 2.607 105 S HA 0.569 5.026 4.470 -0.022 0.000 0.273 105 S C 0.015 174.637 174.600 0.036 0.000 1.148 105 S CA -0.920 57.334 58.200 0.089 0.000 0.833 105 S CB 1.677 64.932 63.200 0.092 0.000 1.130 105 S HN 0.693 nan 8.310 nan 0.000 0.470 106 L N 2.166 123.401 121.223 0.019 0.000 2.667 106 L HA 0.345 4.672 4.340 -0.022 0.000 0.232 106 L C 0.242 177.110 176.870 -0.004 0.000 1.138 106 L CA -0.078 54.751 54.840 -0.019 0.000 0.921 106 L CB -0.083 41.971 42.059 -0.008 0.000 1.180 106 L HN 0.629 nan 8.230 nan 0.000 0.487 107 S N -1.762 113.950 115.700 0.020 0.000 2.638 107 S HA 0.846 5.303 4.470 -0.022 0.000 0.274 107 S C 0.022 174.651 174.600 0.049 0.000 1.157 107 S CA -0.256 57.959 58.200 0.024 0.000 0.826 107 S CB 2.165 65.377 63.200 0.020 0.000 1.139 107 S HN 0.278 nan 8.310 nan 0.000 0.474 108 G N 1.614 110.444 108.800 0.049 0.000 2.698 108 G HA2 -0.201 3.746 3.960 -0.022 0.000 0.233 108 G HA3 -0.201 3.746 3.960 -0.022 0.000 0.233 108 G C 0.148 175.120 174.900 0.120 0.000 1.352 108 G CA 0.554 45.697 45.100 0.072 0.000 0.879 108 G HN 1.294 nan 8.290 nan 0.000 0.567 109 D N -0.159 120.340 120.400 0.165 0.000 2.312 109 D HA 0.020 4.647 4.640 -0.022 0.000 0.211 109 D C 0.961 177.435 176.300 0.290 0.000 0.964 109 D CA 1.641 55.764 54.000 0.205 0.000 0.877 109 D CB -0.201 40.702 40.800 0.171 0.000 0.924 109 D HN 0.615 nan 8.370 nan 0.000 0.515 113 I N 4.323 124.742 120.570 -0.252 0.000 2.683 113 I HA 0.337 4.494 4.170 -0.022 0.000 0.286 113 I C 1.603 177.611 176.117 -0.182 0.000 1.175 113 I CA 1.883 63.058 61.300 -0.208 0.000 1.429 113 I CB 0.664 38.579 38.000 -0.142 0.000 1.371 113 I HN 0.547 nan 8.210 nan 0.000 0.569 114 G N 4.848 113.556 108.800 -0.153 0.000 2.157 114 G HA2 -0.229 3.718 3.960 -0.022 0.000 0.248 114 G HA3 -0.229 3.718 3.960 -0.022 0.000 0.248 114 G C 0.399 175.222 174.900 -0.128 0.000 0.979 114 G CA -0.282 44.749 45.100 -0.115 0.000 0.650 114 G HN 0.600 nan 8.290 nan 0.000 0.529 115 R N -0.577 119.809 120.500 -0.190 0.000 2.719 115 R HA 0.697 5.024 4.340 -0.022 0.000 0.233 115 R C -0.483 175.746 176.300 -0.119 0.000 1.257 115 R CA -0.333 55.653 56.100 -0.190 0.000 1.109 115 R CB 0.675 30.755 30.300 -0.367 0.000 1.447 115 R HN 0.114 nan 8.270 nan 0.000 0.537 116 T N 1.702 116.214 114.554 -0.070 0.000 2.779 116 T HA 0.293 4.630 4.350 -0.022 0.000 0.280 116 T C -0.877 173.810 174.700 -0.023 0.000 0.987 116 T CA -0.582 61.497 62.100 -0.035 0.000 0.966 116 T CB 1.034 69.895 68.868 -0.012 0.000 0.933 116 T HN 0.147 nan 8.240 nan 0.000 0.442 117 L N 5.419 126.622 121.223 -0.033 0.000 2.292 117 L HA 0.674 5.001 4.340 -0.022 0.000 0.284 117 L C -0.943 175.894 176.870 -0.056 0.000 1.065 117 L CA -0.128 54.684 54.840 -0.046 0.000 0.806 117 L CB 0.789 42.851 42.059 0.004 0.000 1.175 117 L HN 0.421 nan 8.230 nan 0.000 0.431 118 V N 5.689 125.558 119.914 -0.075 0.000 2.588 118 V HA 0.468 4.575 4.120 -0.022 0.000 0.304 118 V C -0.617 175.458 176.094 -0.031 0.000 1.042 118 V CA -0.804 61.417 62.300 -0.132 0.000 0.877 118 V CB 1.936 33.552 31.823 -0.344 0.000 0.996 118 V HN 0.548 nan 8.190 nan 0.000 0.425 119 V N 4.951 124.862 119.914 -0.005 0.000 2.398 119 V HA 0.547 4.654 4.120 -0.022 0.000 0.286 119 V C -0.269 175.805 176.094 -0.033 0.000 1.026 119 V CA -0.188 62.172 62.300 0.101 0.000 0.868 119 V CB 1.193 33.080 31.823 0.106 0.000 0.982 119 V HN 0.894 nan 8.190 nan 0.000 0.443 120 H N 3.701 122.846 119.070 0.125 0.000 2.508 120 H HA 0.283 4.827 4.556 -0.020 0.000 0.344 120 H C 0.723 176.195 175.328 0.241 0.000 1.192 120 H CA 0.069 56.207 56.048 0.151 0.000 1.290 120 H CB 1.945 31.805 29.762 0.162 0.000 1.571 120 H HN 0.835 nan 8.280 nan 0.000 0.555 121 E N 1.429 121.828 120.200 0.332 0.000 2.038 121 E HA -0.125 4.212 4.350 -0.022 0.000 0.195 121 E C -0.297 176.449 176.600 0.242 0.000 1.000 121 E CA 1.295 57.860 56.400 0.275 0.000 0.803 121 E CB 0.350 30.159 29.700 0.182 0.000 0.750 121 E HN 0.458 nan 8.360 nan 0.000 0.448 122 K N -0.719 119.771 120.400 0.150 0.000 2.312 122 K HA 0.580 4.887 4.320 -0.022 0.000 0.236 122 K C -0.721 175.862 176.600 -0.029 0.000 1.079 122 K CA -0.599 55.691 56.287 0.006 0.000 0.900 122 K CB 1.361 33.878 32.500 0.029 0.000 1.297 122 K HN 0.051 nan 8.250 nan 0.000 0.498 123 A N 1.035 123.816 122.820 -0.066 0.000 2.407 123 A HA 0.058 4.365 4.320 -0.022 0.000 0.248 123 A C -0.445 177.162 177.584 0.039 0.000 1.082 123 A CA -0.031 51.991 52.037 -0.026 0.000 0.785 123 A CB 0.094 19.073 19.000 -0.036 0.000 1.020 123 A HN 0.649 nan 8.150 nan 0.000 0.489 124 D N 0.972 121.427 120.400 0.092 0.000 2.295 124 D HA 0.187 4.814 4.640 -0.022 0.000 0.248 124 D C 0.131 176.513 176.300 0.137 0.000 1.154 124 D CA -0.240 53.861 54.000 0.168 0.000 0.857 124 D CB 1.066 42.058 40.800 0.320 0.000 1.117 124 D HN 0.517 nan 8.370 nan 0.000 0.468 125 D N 3.727 124.200 120.400 0.121 0.000 2.336 125 D HA -0.041 4.586 4.640 -0.022 0.000 0.229 125 D C 1.139 177.501 176.300 0.104 0.000 1.061 125 D CA -0.158 53.895 54.000 0.088 0.000 0.875 125 D CB -0.532 40.302 40.800 0.056 0.000 0.904 125 D HN 0.532 nan 8.370 nan 0.000 0.525 126 L N -0.988 120.335 121.223 0.168 0.000 4.001 126 L HA -0.254 4.073 4.340 -0.022 0.000 0.413 126 L C 1.350 178.248 176.870 0.047 0.000 1.185 126 L CA 0.306 55.199 54.840 0.088 0.000 0.963 126 L CB -2.180 39.901 42.059 0.036 0.000 1.976 126 L HN 0.471 nan 8.230 nan 0.000 0.939 127 G N -1.181 107.715 108.800 0.159 0.000 2.159 127 G HA2 -0.295 3.652 3.960 -0.022 0.000 0.256 127 G HA3 -0.295 3.652 3.960 -0.022 0.000 0.256 127 G C 0.688 175.612 174.900 0.040 0.000 0.977 127 G CA 0.528 45.691 45.100 0.105 0.000 0.652 127 G HN 0.322 nan 8.290 nan 0.000 0.531 128 K N 0.742 121.165 120.400 0.038 0.000 2.397 128 K HA 0.292 4.599 4.320 -0.022 0.000 0.202 128 K C 1.539 178.151 176.600 0.019 0.000 1.022 128 K CA 0.455 56.753 56.287 0.020 0.000 1.141 128 K CB 0.442 32.951 32.500 0.015 0.000 0.857 128 K HN 0.502 nan 8.250 nan 0.000 0.514 129 G N -0.324 108.491 108.800 0.025 0.000 2.616 129 G HA2 0.297 4.244 3.960 -0.022 0.000 0.268 129 G HA3 0.297 4.244 3.960 -0.022 0.000 0.268 129 G C 0.513 175.419 174.900 0.010 0.000 1.213 129 G CA -0.351 44.760 45.100 0.017 0.000 0.926 129 G HN 0.176 nan 8.290 nan 0.000 0.523 130 G N -0.281 108.523 108.800 0.006 0.000 3.702 130 G HA2 0.388 4.335 3.960 -0.022 0.000 0.288 130 G HA3 0.388 4.335 3.960 -0.022 0.000 0.288 130 G C 0.178 175.079 174.900 0.001 0.000 1.193 130 G CA -0.163 44.939 45.100 0.003 0.000 0.952 130 G HN 0.832 nan 8.290 nan 0.000 0.544 131 N N -2.104 116.596 118.700 -0.000 0.000 2.972 131 N HA 0.158 4.885 4.740 -0.022 0.000 0.262 131 N C 0.602 176.108 175.510 -0.006 0.000 1.478 131 N CA -0.853 52.195 53.050 -0.003 0.000 0.841 131 N CB 0.972 39.457 38.487 -0.004 0.000 1.512 131 N HN -0.056 nan 8.380 nan 0.000 0.548 132 E N -0.395 119.800 120.200 -0.009 0.000 2.077 132 E HA -0.237 4.100 4.350 -0.022 0.000 0.193 132 E C 0.814 177.400 176.600 -0.022 0.000 0.989 132 E CA 1.331 57.724 56.400 -0.013 0.000 0.800 132 E CB 0.043 29.736 29.700 -0.013 0.000 0.746 132 E HN 0.647 nan 8.360 nan 0.000 0.452 133 E N 0.045 120.229 120.200 -0.028 0.000 2.347 133 E HA -0.098 4.239 4.350 -0.022 0.000 0.196 133 E C 1.778 178.338 176.600 -0.066 0.000 1.008 133 E CA 0.819 57.188 56.400 -0.050 0.000 0.852 133 E CB -0.208 29.464 29.700 -0.047 0.000 0.783 133 E HN 0.166 nan 8.360 nan 0.000 0.505 134 S N -0.832 114.848 115.700 -0.033 0.000 2.383 134 S HA -0.148 4.310 4.470 -0.022 0.000 0.229 134 S C 1.737 176.349 174.600 0.020 0.000 1.030 134 S CA 1.807 60.000 58.200 -0.010 0.000 1.002 134 S CB -0.465 62.745 63.200 0.016 0.000 0.829 134 S HN 0.527 nan 8.310 nan 0.000 0.467 135 T N -1.538 113.023 114.554 0.012 0.000 3.235 135 T HA 0.368 4.705 4.350 -0.022 0.000 0.251 135 T C 1.034 175.753 174.700 0.032 0.000 1.060 135 T CA -0.281 61.841 62.100 0.037 0.000 0.949 135 T CB 0.172 69.043 68.868 0.005 0.000 1.020 135 T HN 0.351 nan 8.240 nan 0.000 0.564 136 K N 0.940 121.315 120.400 -0.042 0.000 2.362 136 K HA 0.115 4.423 4.320 -0.022 0.000 0.203 136 K C 2.060 178.444 176.600 -0.360 0.000 1.198 136 K CA 1.043 57.276 56.287 -0.090 0.000 0.908 136 K CB 0.446 32.879 32.500 -0.112 0.000 1.236 136 K HN 0.414 nan 8.250 nan 0.000 0.487 137 T N -3.226 111.032 114.554 -0.492 0.000 3.004 137 T HA 0.216 4.554 4.350 -0.022 0.000 0.266 137 T C 1.275 175.541 174.700 -0.723 0.000 0.986 137 T CA 0.613 62.308 62.100 -0.675 0.000 0.902 137 T CB 0.972 69.642 68.868 -0.330 0.000 1.118 137 T HN 0.321 nan 8.240 nan 0.000 0.522 138 G N 2.635 111.065 108.800 -0.617 0.000 2.155 138 G HA2 -0.336 3.611 3.960 -0.022 0.000 0.257 138 G HA3 -0.336 3.611 3.960 -0.022 0.000 0.257 138 G C 0.409 175.272 174.900 -0.062 0.000 0.983 138 G CA 0.167 45.155 45.100 -0.187 0.000 0.676 138 G HN 0.685 nan 8.290 nan 0.000 0.528 139 N N -2.166 116.475 118.700 -0.099 0.000 2.725 139 N HA -0.257 4.470 4.740 -0.022 0.000 0.249 139 N C 1.312 176.811 175.510 -0.018 0.000 1.103 139 N CA 1.476 54.501 53.050 -0.041 0.000 0.707 139 N CB -1.357 37.122 38.487 -0.014 0.000 1.043 139 N HN 1.562 nan 8.380 nan 0.000 0.553 140 A N -0.285 122.504 122.820 -0.053 0.000 2.251 140 A HA 0.474 4.781 4.320 -0.022 0.000 0.209 140 A C 1.564 179.188 177.584 0.067 0.000 1.187 140 A CA 1.557 53.572 52.037 -0.036 0.000 0.823 140 A CB -0.054 18.867 19.000 -0.132 0.000 0.846 140 A HN 1.155 nan 8.150 nan 0.000 0.486 141 G N -0.216 108.640 108.800 0.092 0.000 2.525 141 G HA2 -0.115 3.832 3.960 -0.022 0.000 0.248 141 G HA3 -0.115 3.832 3.960 -0.022 0.000 0.248 141 G C 0.456 175.539 174.900 0.306 0.000 1.238 141 G CA 0.380 45.577 45.100 0.163 0.000 0.926 141 G HN 1.760 nan 8.290 nan 0.000 0.574 142 S N -0.100 115.733 115.700 0.220 0.000 2.596 142 S HA 0.536 4.993 4.470 -0.022 0.000 0.260 142 S C 0.489 175.176 174.600 0.146 0.000 1.336 142 S CA 0.529 58.833 58.200 0.173 0.000 0.993 142 S CB 0.803 64.060 63.200 0.095 0.000 0.923 142 S HN 0.829 nan 8.310 nan 0.000 0.567 143 R N 1.544 122.038 120.500 -0.010 0.000 2.198 143 R HA 0.354 4.681 4.340 -0.022 0.000 0.339 143 R C 0.546 176.784 176.300 -0.103 0.000 1.020 143 R CA -0.345 55.636 56.100 -0.200 0.000 0.864 143 R CB 0.468 30.619 30.300 -0.247 0.000 1.105 143 R HN 0.639 nan 8.270 nan 0.000 0.463 144 L N 1.363 122.534 121.223 -0.087 0.000 2.131 144 L HA 0.156 4.483 4.340 -0.022 0.000 0.206 144 L C 0.871 177.703 176.870 -0.063 0.000 1.087 144 L CA 0.710 55.520 54.840 -0.049 0.000 0.767 144 L CB -0.023 42.014 42.059 -0.037 0.000 0.917 144 L HN 0.620 nan 8.230 nan 0.000 0.441 145 A N -1.069 121.701 122.820 -0.083 0.000 2.604 145 A HA 0.617 4.924 4.320 -0.022 0.000 0.295 145 A C -1.140 176.398 177.584 -0.076 0.000 1.067 145 A CA -0.520 51.478 52.037 -0.065 0.000 0.683 145 A CB 1.287 20.259 19.000 -0.047 0.000 1.281 145 A HN 0.256 nan 8.150 nan 0.000 0.407 146 c N -0.901 117.664 118.600 -0.058 0.000 3.306 146 c HA 1.045 5.602 4.570 -0.022 0.000 0.335 146 c C 0.025 174.096 174.090 -0.032 0.000 1.382 146 c CA -0.033 56.260 56.329 -0.059 0.000 1.254 146 c CB 1.203 43.651 42.510 -0.103 0.000 1.555 146 c HN 2.531 nan 8.230 nan 0.000 0.463 147 G N -0.115 108.670 108.800 -0.024 0.000 2.673 147 G HA2 0.629 4.576 3.960 -0.022 0.000 0.292 147 G HA3 0.629 4.576 3.960 -0.022 0.000 0.292 147 G C -1.719 173.171 174.900 -0.016 0.000 1.450 147 G CA -0.471 44.622 45.100 -0.012 0.000 0.837 147 G HN 1.335 nan 8.290 nan 0.000 0.505 148 V N 1.414 121.317 119.914 -0.019 0.000 2.498 148 V HA 0.317 4.424 4.120 -0.022 0.000 0.279 148 V C 0.558 176.630 176.094 -0.037 0.000 1.048 148 V CA -0.403 61.877 62.300 -0.033 0.000 0.967 148 V CB 1.241 33.046 31.823 -0.029 0.000 0.988 148 V HN 0.549 nan 8.190 nan 0.000 0.473 149 I N 4.417 124.942 120.570 -0.076 0.000 2.452 149 I HA 0.430 4.587 4.170 -0.022 0.000 0.287 149 I C 0.979 177.034 176.117 -0.104 0.000 1.079 149 I CA 0.604 61.838 61.300 -0.110 0.000 1.387 149 I CB 0.565 38.398 38.000 -0.278 0.000 1.404 149 I HN 0.739 nan 8.210 nan 0.000 0.522 150 G N 6.472 115.236 108.800 -0.061 0.000 2.473 150 G HA2 0.688 4.635 3.960 -0.022 0.000 0.321 150 G HA3 0.688 4.635 3.960 -0.022 0.000 0.321 150 G C -0.491 174.386 174.900 -0.038 0.000 1.200 150 G CA -0.856 44.215 45.100 -0.047 0.000 0.963 150 G HN 0.491 nan 8.290 nan 0.000 0.483 151 I N 1.174 121.725 120.570 -0.033 0.000 2.556 151 I HA 0.360 4.517 4.170 -0.022 0.000 0.284 151 I C 0.900 177.017 176.117 -0.000 0.000 1.114 151 I CA -0.016 61.273 61.300 -0.018 0.000 1.418 151 I CB 1.057 39.047 38.000 -0.016 0.000 1.394 151 I HN 0.483 nan 8.210 nan 0.000 0.552 152 A N 6.024 128.852 122.820 0.013 0.000 2.322 152 A HA 0.469 4.776 4.320 -0.022 0.000 0.327 152 A C -0.249 177.352 177.584 0.029 0.000 1.134 152 A CA -0.585 51.465 52.037 0.022 0.000 0.831 152 A CB 1.301 20.318 19.000 0.028 0.000 1.288 152 A HN 0.747 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 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