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 1vr8_1_A DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHXX XXXXXXXXXX XXXXXXXXXX XXPPEAYSLD TAIFVLETRD DATA SEQUENCE YRLSDVKEID SYGDVEXKGK VAVFETEYGP VFLYVYKGEE AKKIWKKLNG DATA SEQUENCE RXXXVSIRSV LDLPNXGKFS TVSNGKKIVA WWRKNWLFIV EGKNGVEEFV DATA SEQUENCE KHVYRVYEEX KQ 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.416 176.600 -0.307 0.000 0.988 -7 K CA 0.000 56.162 56.287 -0.208 0.000 0.838 -7 K CB 0.000 32.321 32.500 -0.298 0.000 1.064 -6 I N -1.638 118.791 120.570 -0.235 0.000 2.394 -6 I HA -0.011 4.157 4.170 -0.004 0.000 0.251 -6 I C 0.362 176.180 176.117 -0.500 0.000 1.136 -6 I CA 1.052 62.163 61.300 -0.315 0.000 1.425 -6 I CB -0.041 37.803 38.000 -0.261 0.000 1.079 -6 I HN 0.330 nan 8.210 nan 0.000 0.425 -5 H N 1.195 120.136 119.070 -0.213 0.000 2.658 -5 H HA 0.376 4.929 4.556 -0.005 0.000 0.337 -5 H C -0.003 175.140 175.328 -0.309 0.000 1.009 -5 H CA -0.588 55.352 56.048 -0.179 0.000 1.231 -5 H CB 1.059 30.833 29.762 0.019 0.000 1.508 -5 H HN 0.165 nan 8.280 nan 0.000 0.517 -4 H N 1.913 120.979 119.070 -0.006 0.000 2.551 -4 H HA 0.073 4.626 4.556 -0.004 0.000 0.266 -4 H C -0.007 174.966 175.328 -0.592 0.000 0.977 -4 H CA 0.630 56.526 56.048 -0.254 0.000 1.163 -4 H CB 0.733 30.321 29.762 -0.290 0.000 1.381 -4 H HN 0.486 nan 8.280 nan 0.000 0.581 -3 H N -0.539 118.575 119.070 0.073 0.000 2.856 -3 H HA 0.362 4.916 4.556 -0.003 0.000 0.355 -3 H C -0.376 174.823 175.328 -0.215 0.000 1.079 -3 H CA -0.340 55.668 56.048 -0.067 0.000 1.240 -3 H CB 2.407 32.123 29.762 -0.076 0.000 1.701 -3 H HN 0.246 nan 8.280 nan 0.000 0.527 -2 H N 0.378 119.265 119.070 -0.305 0.000 2.928 -2 H HA 0.160 4.714 4.556 -0.003 0.000 0.285 -2 H C -0.476 174.584 175.328 -0.446 0.000 1.438 -2 H CA -0.410 55.307 56.048 -0.552 0.000 1.176 -2 H CB 1.500 30.943 29.762 -0.532 0.000 1.864 -2 H HN 0.783 nan 8.280 nan 0.000 0.567 -1 H N 0.755 119.798 119.070 -0.045 0.000 2.713 -1 H HA 0.182 4.736 4.556 -0.005 0.000 0.294 -1 H C -0.341 175.187 175.328 0.332 0.000 1.366 -1 H CA -0.137 55.899 56.048 -0.021 0.000 1.139 -1 H CB -0.300 29.188 29.762 -0.457 0.000 1.487 -1 H HN 0.402 nan 8.280 nan 0.000 0.504 26 P HA 0.062 nan 4.420 nan 0.000 0.269 26 P C 0.512 178.079 177.300 0.445 0.000 1.217 26 P CA 0.201 63.405 63.100 0.173 0.000 0.783 26 P CB 0.627 32.409 31.700 0.136 0.000 0.898 27 E N 1.291 121.713 120.200 0.370 0.000 2.153 27 E HA -0.175 4.172 4.350 -0.004 0.000 0.194 27 E C 1.655 178.407 176.600 0.254 0.000 0.988 27 E CA 1.433 58.024 56.400 0.318 0.000 0.811 27 E CB -0.321 29.474 29.700 0.158 0.000 0.746 27 E HN 0.470 nan 8.360 nan 0.000 0.466 28 A N 0.203 123.173 122.820 0.249 0.000 2.238 28 A HA -0.025 4.293 4.320 -0.004 0.000 0.208 28 A C 0.354 178.102 177.584 0.274 0.000 1.177 28 A CA -0.078 52.076 52.037 0.195 0.000 0.804 28 A CB -0.194 18.892 19.000 0.143 0.000 0.823 28 A HN 0.197 nan 8.150 nan 0.000 0.482 29 Y N 0.880 121.344 120.300 0.273 0.000 2.336 29 Y HA 0.312 4.860 4.550 -0.004 0.000 0.331 29 Y C 1.107 177.209 175.900 0.337 0.000 1.211 29 Y CA -0.021 58.241 58.100 0.270 0.000 1.346 29 Y CB 0.656 39.258 38.460 0.237 0.000 1.271 29 Y HN 0.135 nan 8.280 nan 0.000 0.538 30 S N 5.502 121.237 115.700 0.058 0.000 2.549 30 S HA -0.016 4.452 4.470 -0.004 0.000 0.283 30 S C 1.185 175.993 174.600 0.347 0.000 1.320 30 S CA -0.427 57.845 58.200 0.121 0.000 1.058 30 S CB 0.241 63.429 63.200 -0.021 0.000 0.882 30 S HN 0.911 nan 8.310 nan 0.000 0.498 31 L N 3.962 125.383 121.223 0.329 0.000 2.042 31 L HA -0.094 4.244 4.340 -0.004 0.000 0.210 31 L C 1.766 178.772 176.870 0.225 0.000 1.076 31 L CA 2.031 57.099 54.840 0.381 0.000 0.749 31 L CB -0.459 41.700 42.059 0.167 0.000 0.893 31 L HN 0.690 nan 8.230 nan 0.000 0.432 32 D N -0.677 119.798 120.400 0.126 0.000 2.097 32 D HA -0.173 4.465 4.640 -0.004 0.000 0.195 32 D C 2.148 178.472 176.300 0.039 0.000 0.989 32 D CA 1.961 55.968 54.000 0.011 0.000 0.827 32 D CB -0.334 40.584 40.800 0.196 0.000 0.966 32 D HN 0.377 nan 8.370 nan 0.000 0.456 33 T N 0.429 115.103 114.554 0.200 0.000 2.867 33 T HA -0.066 4.282 4.350 -0.004 0.000 0.268 33 T C 1.976 176.922 174.700 0.410 0.000 1.057 33 T CA 1.182 63.441 62.100 0.267 0.000 1.136 33 T CB -0.251 68.579 68.868 -0.063 0.000 0.874 33 T HN 0.184 nan 8.240 nan 0.000 0.466 34 A N 1.012 124.098 122.820 0.443 0.000 1.978 34 A HA -0.022 4.296 4.320 -0.004 0.000 0.220 34 A C 2.215 180.031 177.584 0.386 0.000 1.170 34 A CA 1.129 53.421 52.037 0.424 0.000 0.636 34 A CB -0.683 18.459 19.000 0.237 0.000 0.810 34 A HN 0.544 nan 8.150 nan 0.000 0.448 35 I N -2.178 118.518 120.570 0.210 0.000 2.235 35 I HA -0.118 4.049 4.170 -0.004 0.000 0.241 35 I C 2.009 178.271 176.117 0.240 0.000 1.085 35 I CA 0.927 62.324 61.300 0.161 0.000 1.378 35 I CB -0.341 37.552 38.000 -0.178 0.000 1.076 35 I HN 0.262 nan 8.210 nan 0.000 0.415 36 F N 0.008 120.138 119.950 0.300 0.000 2.293 36 F HA -0.122 4.403 4.527 -0.005 0.000 0.300 36 F C 2.399 178.355 175.800 0.259 0.000 1.086 36 F CA 0.757 58.905 58.000 0.247 0.000 1.375 36 F CB -1.074 38.025 39.000 0.165 0.000 1.045 36 F HN -0.145 nan 8.300 nan 0.000 0.516 37 V N 0.411 120.579 119.914 0.424 0.000 3.078 37 V HA -0.170 3.947 4.120 -0.004 0.000 0.265 37 V C 1.810 178.041 176.094 0.228 0.000 1.122 37 V CA 1.297 63.788 62.300 0.318 0.000 1.141 37 V CB -0.427 31.601 31.823 0.341 0.000 0.735 37 V HN 0.321 nan 8.190 nan 0.000 0.498 38 L N -0.268 121.103 121.223 0.246 0.000 2.492 38 L HA 0.144 4.481 4.340 -0.004 0.000 0.223 38 L C 1.263 178.353 176.870 0.366 0.000 1.132 38 L CA 0.265 55.181 54.840 0.127 0.000 0.850 38 L CB -0.206 41.797 42.059 -0.094 0.000 0.966 38 L HN 0.341 nan 8.230 nan 0.000 0.454 39 E N 1.144 121.630 120.200 0.477 0.000 2.384 39 E HA 0.113 4.461 4.350 -0.004 0.000 0.266 39 E C -0.052 176.751 176.600 0.338 0.000 1.012 39 E CA 0.117 56.815 56.400 0.497 0.000 0.901 39 E CB 0.734 30.697 29.700 0.438 0.000 0.967 39 E HN 0.163 nan 8.360 nan 0.000 0.435 40 T N -0.159 114.576 114.554 0.302 0.000 2.696 40 T HA 0.224 4.571 4.350 -0.004 0.000 0.291 40 T C 0.850 175.615 174.700 0.107 0.000 1.095 40 T CA -0.332 61.875 62.100 0.179 0.000 1.026 40 T CB 1.214 70.168 68.868 0.145 0.000 1.390 40 T HN 0.376 nan 8.240 nan 0.000 0.513 41 R N -0.028 120.495 120.500 0.038 0.000 2.193 41 R HA -0.011 4.326 4.340 -0.004 0.000 0.229 41 R C 0.807 177.066 176.300 -0.068 0.000 1.110 41 R CA 1.761 57.859 56.100 -0.004 0.000 0.988 41 R CB -1.822 28.468 30.300 -0.017 0.000 0.871 41 R HN 0.806 nan 8.270 nan 0.000 0.458 42 D N -1.270 119.028 120.400 -0.170 0.000 2.360 42 D HA 0.113 4.751 4.640 -0.004 0.000 0.210 42 D C -0.615 175.362 176.300 -0.538 0.000 1.047 42 D CA 0.475 54.240 54.000 -0.392 0.000 0.854 42 D CB 0.210 40.636 40.800 -0.623 0.000 0.936 42 D HN 0.476 nan 8.370 nan 0.000 0.514 43 Y N 1.087 121.411 120.300 0.040 0.000 2.609 43 Y HA 0.305 4.852 4.550 -0.005 0.000 0.350 43 Y C -0.061 176.029 175.900 0.318 0.000 1.050 43 Y CA -0.897 57.301 58.100 0.163 0.000 1.290 43 Y CB 0.699 39.194 38.460 0.058 0.000 1.094 43 Y HN -0.429 nan 8.280 nan 0.000 0.583 44 R N 2.177 122.879 120.500 0.337 0.000 2.265 44 R HA 0.352 4.690 4.340 -0.004 0.000 0.319 44 R C -0.694 175.692 176.300 0.143 0.000 1.006 44 R CA -1.223 55.007 56.100 0.216 0.000 0.880 44 R CB 1.694 32.048 30.300 0.091 0.000 1.077 44 R HN 0.568 nan 8.270 nan 0.000 0.454 45 L N 2.585 123.831 121.223 0.037 0.000 2.410 45 L HA 0.051 4.389 4.340 -0.004 0.000 0.273 45 L C 1.031 177.805 176.870 -0.161 0.000 1.144 45 L CA 0.831 55.506 54.840 -0.275 0.000 0.863 45 L CB 0.968 42.916 42.059 -0.185 0.000 1.140 45 L HN 0.793 nan 8.230 nan 0.000 0.463 46 S N 1.786 117.354 115.700 -0.221 0.000 2.549 46 S HA 0.318 4.786 4.470 -0.004 0.000 0.225 46 S C 0.220 174.741 174.600 -0.131 0.000 1.039 46 S CA -0.303 57.814 58.200 -0.138 0.000 0.942 46 S CB 0.146 63.273 63.200 -0.123 0.000 0.881 46 S HN 0.734 nan 8.310 nan 0.000 0.503 47 D N 0.038 120.328 120.400 -0.183 0.000 2.706 47 D HA 0.454 5.091 4.640 -0.004 0.000 0.225 47 D C -1.984 174.231 176.300 -0.141 0.000 1.241 47 D CA -0.190 53.733 54.000 -0.128 0.000 0.784 47 D CB 2.653 43.380 40.800 -0.122 0.000 1.521 47 D HN 0.075 nan 8.370 nan 0.000 0.461 48 V N 2.726 122.602 119.914 -0.063 0.000 2.733 48 V HA 0.530 4.647 4.120 -0.004 0.000 0.306 48 V C -0.503 175.588 176.094 -0.005 0.000 1.084 48 V CA -0.725 61.548 62.300 -0.045 0.000 0.905 48 V CB 2.192 34.013 31.823 -0.003 0.000 1.010 48 V HN 0.497 nan 8.190 nan 0.000 0.424 49 K N 2.841 123.240 120.400 -0.000 0.000 2.535 49 K HA 0.502 4.820 4.320 -0.004 0.000 0.251 49 K C -0.636 175.990 176.600 0.043 0.000 0.942 49 K CA -0.625 55.678 56.287 0.028 0.000 0.798 49 K CB 2.354 34.875 32.500 0.035 0.000 1.267 49 K HN 0.800 nan 8.250 nan 0.000 0.434 50 E N 3.792 124.023 120.200 0.051 0.000 2.392 50 E HA 0.160 4.507 4.350 -0.004 0.000 0.264 50 E C -0.009 176.639 176.600 0.080 0.000 1.024 50 E CA -0.015 56.423 56.400 0.063 0.000 0.903 50 E CB 0.677 30.409 29.700 0.053 0.000 0.963 50 E HN 0.456 nan 8.360 nan 0.000 0.432 51 I N -1.381 119.252 120.570 0.105 0.000 2.934 51 I HA 0.393 4.561 4.170 -0.004 0.000 0.306 51 I C -0.297 175.888 176.117 0.114 0.000 1.110 51 I CA -0.815 60.560 61.300 0.126 0.000 1.019 51 I CB 2.173 40.292 38.000 0.198 0.000 1.227 51 I HN 0.229 nan 8.210 nan 0.000 0.434 52 D N 1.768 122.227 120.400 0.098 0.000 2.423 52 D HA 0.134 4.772 4.640 -0.004 0.000 0.208 52 D C 0.172 176.521 176.300 0.083 0.000 1.068 52 D CA 0.745 54.793 54.000 0.081 0.000 0.860 52 D CB 0.871 41.703 40.800 0.054 0.000 0.992 52 D HN 0.727 nan 8.370 nan 0.000 0.504 53 S N -0.774 114.986 115.700 0.099 0.000 2.565 53 S HA 0.422 4.890 4.470 -0.004 0.000 0.269 53 S C -1.496 173.186 174.600 0.137 0.000 1.153 53 S CA -0.964 57.290 58.200 0.090 0.000 0.835 53 S CB 1.919 65.142 63.200 0.040 0.000 1.122 53 S HN 0.053 nan 8.310 nan 0.000 0.462 54 Y N 1.802 122.086 120.300 -0.026 0.000 2.388 54 Y HA 0.556 5.104 4.550 -0.004 0.000 0.328 54 Y C 0.946 176.792 175.900 -0.090 0.000 0.963 54 Y CA 0.754 58.795 58.100 -0.099 0.000 1.240 54 Y CB 0.512 38.849 38.460 -0.206 0.000 1.118 54 Y HN 1.554 nan 8.280 nan 0.000 0.484 55 G N 3.691 112.253 108.800 -0.397 0.000 2.660 55 G HA2 -0.463 3.494 3.960 -0.004 0.000 0.321 55 G HA3 -0.463 3.494 3.960 -0.004 0.000 0.321 55 G C 0.651 175.493 174.900 -0.096 0.000 1.246 55 G CA 0.958 45.906 45.100 -0.253 0.000 1.000 55 G HN 1.064 nan 8.290 nan 0.000 0.550 56 D N -0.752 119.612 120.400 -0.060 0.000 2.328 56 D HA 0.416 5.054 4.640 -0.004 0.000 0.226 56 D C 0.743 177.035 176.300 -0.015 0.000 1.066 56 D CA 0.698 54.677 54.000 -0.034 0.000 0.861 56 D CB 0.508 41.286 40.800 -0.038 0.000 0.912 56 D HN 0.701 nan 8.370 nan 0.000 0.521 57 V N 0.952 120.873 119.914 0.012 0.000 2.370 57 V HA 0.338 4.455 4.120 -0.004 0.000 0.283 57 V C 0.491 176.593 176.094 0.013 0.000 1.023 57 V CA -1.047 61.260 62.300 0.010 0.000 0.857 57 V CB 1.115 32.955 31.823 0.027 0.000 0.985 57 V HN 0.350 nan 8.190 nan 0.000 0.443 61 G N 1.895 110.792 108.800 0.162 0.000 2.694 61 G HA2 0.529 4.487 3.960 -0.004 0.000 0.246 61 G HA3 0.529 4.487 3.960 -0.004 0.000 0.246 61 G C -1.566 173.406 174.900 0.119 0.000 1.205 61 G CA -0.612 44.570 45.100 0.136 0.000 0.891 61 G HN 0.201 nan 8.290 nan 0.000 0.515 62 K N -1.042 119.436 120.400 0.130 0.000 2.477 62 K HA 0.663 4.980 4.320 -0.004 0.000 0.255 62 K C -1.744 174.916 176.600 0.100 0.000 0.952 62 K CA -0.776 55.569 56.287 0.097 0.000 0.826 62 K CB 3.094 35.624 32.500 0.050 0.000 1.331 62 K HN 0.455 nan 8.250 nan 0.000 0.437 63 V N 1.014 120.939 119.914 0.019 0.000 2.604 63 V HA 0.802 4.919 4.120 -0.004 0.000 0.305 63 V C -1.396 174.631 176.094 -0.111 0.000 1.043 63 V CA -0.346 61.867 62.300 -0.145 0.000 0.888 63 V CB 1.459 33.058 31.823 -0.374 0.000 0.995 63 V HN 0.908 nan 8.190 nan 0.000 0.429 64 A N 5.640 128.390 122.820 -0.116 0.000 2.365 64 A HA 0.874 5.191 4.320 -0.004 0.000 0.318 64 A C -1.114 176.312 177.584 -0.262 0.000 1.091 64 A CA -0.589 51.340 52.037 -0.181 0.000 0.763 64 A CB 1.987 20.898 19.000 -0.148 0.000 1.248 64 A HN 1.000 nan 8.150 nan 0.000 0.442 65 V N 1.970 121.630 119.914 -0.423 0.000 2.417 65 V HA 0.487 4.604 4.120 -0.004 0.000 0.291 65 V C -1.097 174.692 176.094 -0.508 0.000 1.024 65 V CA -0.182 61.801 62.300 -0.528 0.000 0.861 65 V CB 0.799 32.247 31.823 -0.624 0.000 0.985 65 V HN 0.691 nan 8.190 nan 0.000 0.436 66 F N 2.458 122.229 119.950 -0.299 0.000 2.444 66 F HA 0.506 5.031 4.527 -0.003 0.000 0.342 66 F C 0.643 176.364 175.800 -0.132 0.000 1.121 66 F CA -0.725 57.187 58.000 -0.146 0.000 0.997 66 F CB 1.518 40.441 39.000 -0.128 0.000 1.130 66 F HN 0.385 nan 8.300 nan 0.000 0.454 67 E N 2.123 122.377 120.200 0.091 0.000 2.259 67 E HA 0.306 4.653 4.350 -0.004 0.000 0.281 67 E C 0.113 176.777 176.600 0.108 0.000 1.037 67 E CA -0.117 56.316 56.400 0.055 0.000 0.854 67 E CB 1.338 31.046 29.700 0.013 0.000 1.051 67 E HN 0.694 nan 8.360 nan 0.000 0.409 68 T N -1.528 113.079 114.554 0.089 0.000 2.864 68 T HA 0.252 4.600 4.350 -0.004 0.000 0.289 68 T C 0.949 175.640 174.700 -0.015 0.000 1.082 68 T CA -0.740 61.404 62.100 0.074 0.000 1.009 68 T CB 1.135 70.164 68.868 0.268 0.000 1.234 68 T HN 0.422 nan 8.240 nan 0.000 0.526 69 E N -0.238 119.874 120.200 -0.147 0.000 2.338 69 E HA -0.130 4.218 4.350 -0.004 0.000 0.197 69 E C 0.737 177.166 176.600 -0.284 0.000 1.007 69 E CA 1.046 57.283 56.400 -0.272 0.000 0.849 69 E CB -0.568 28.868 29.700 -0.440 0.000 0.774 69 E HN 0.738 nan 8.360 nan 0.000 0.506 70 Y N 1.060 121.368 120.300 0.013 0.000 2.523 70 Y HA 0.277 4.824 4.550 -0.005 0.000 0.279 70 Y C 1.343 177.265 175.900 0.037 0.000 1.139 70 Y CA 0.606 58.725 58.100 0.032 0.000 1.296 70 Y CB 0.780 39.273 38.460 0.055 0.000 1.045 70 Y HN 0.266 nan 8.280 nan 0.000 0.538 71 G N -0.131 108.758 108.800 0.149 0.000 2.373 71 G HA2 -0.075 3.882 3.960 -0.004 0.000 0.634 71 G HA3 -0.075 3.882 3.960 -0.004 0.000 0.634 71 G C -3.095 171.862 174.900 0.096 0.000 1.267 71 G CA -1.236 43.928 45.100 0.106 0.000 1.008 71 G HN -0.149 nan 8.290 nan 0.000 0.497 72 P HA 0.535 nan 4.420 nan 0.000 0.280 72 P C -0.456 176.851 177.300 0.012 0.000 1.244 72 P CA -0.189 62.898 63.100 -0.022 0.000 0.784 72 P CB 1.673 33.323 31.700 -0.083 0.000 0.913 73 V N 4.165 124.015 119.914 -0.107 0.000 2.604 73 V HA 0.392 4.509 4.120 -0.004 0.000 0.305 73 V C -0.247 175.737 176.094 -0.183 0.000 1.043 73 V CA -0.455 61.795 62.300 -0.084 0.000 0.888 73 V CB 1.259 32.893 31.823 -0.314 0.000 0.995 73 V HN 0.323 nan 8.190 nan 0.000 0.429 74 F N 4.718 124.654 119.950 -0.025 0.000 2.420 74 F HA 0.679 5.203 4.527 -0.004 0.000 0.342 74 F C -0.171 175.661 175.800 0.053 0.000 1.113 74 F CA -0.731 57.263 58.000 -0.010 0.000 1.059 74 F CB 1.643 40.673 39.000 0.051 0.000 1.128 74 F HN 0.295 nan 8.300 nan 0.000 0.475 75 L N 5.057 126.387 121.223 0.178 0.000 2.319 75 L HA 0.543 4.881 4.340 -0.004 0.000 0.281 75 L C -1.738 175.228 176.870 0.159 0.000 1.005 75 L CA -0.590 54.432 54.840 0.303 0.000 0.828 75 L CB 0.503 42.837 42.059 0.459 0.000 1.227 75 L HN 0.411 nan 8.230 nan 0.000 0.415 76 Y N 4.564 125.038 120.300 0.291 0.000 2.330 76 Y HA 0.638 5.186 4.550 -0.004 0.000 0.336 76 Y C 0.108 176.113 175.900 0.176 0.000 1.036 76 Y CA -0.718 57.517 58.100 0.225 0.000 1.125 76 Y CB 1.815 40.390 38.460 0.191 0.000 1.194 76 Y HN 0.472 nan 8.280 nan 0.000 0.469 77 V N 1.219 121.294 119.914 0.267 0.000 2.709 77 V HA 0.649 4.767 4.120 -0.004 0.000 0.308 77 V C -1.743 174.421 176.094 0.117 0.000 1.062 77 V CA -1.180 61.184 62.300 0.105 0.000 0.901 77 V CB 1.785 33.728 31.823 0.200 0.000 1.003 77 V HN 0.686 nan 8.190 nan 0.000 0.425 78 Y N 2.990 123.216 120.300 -0.124 0.000 2.442 78 Y HA 0.735 5.283 4.550 -0.004 0.000 0.344 78 Y C -0.582 175.179 175.900 -0.231 0.000 0.976 78 Y CA -0.829 57.201 58.100 -0.117 0.000 1.040 78 Y CB 2.115 40.516 38.460 -0.098 0.000 1.228 78 Y HN 0.924 nan 8.280 nan 0.000 0.451 79 K N 4.690 124.454 120.400 -1.060 0.000 2.345 79 K HA 0.802 5.119 4.320 -0.004 0.000 0.255 79 K C -0.781 175.002 176.600 -1.363 0.000 0.934 79 K CA -0.291 55.250 56.287 -1.244 0.000 0.801 79 K CB 1.413 33.225 32.500 -1.148 0.000 1.137 79 K HN 1.073 nan 8.250 nan 0.000 0.424 80 G N 0.722 108.973 108.800 -0.915 0.000 2.341 80 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.293 80 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.293 80 G C -0.486 174.369 174.900 -0.074 0.000 1.298 80 G CA -0.652 44.167 45.100 -0.467 0.000 0.868 80 G HN 0.307 nan 8.290 nan 0.000 0.540 81 E N -0.440 119.753 120.200 -0.011 0.000 2.482 81 E HA 0.108 4.455 4.350 -0.004 0.000 0.196 81 E C 1.184 177.786 176.600 0.005 0.000 1.047 81 E CA 1.275 57.672 56.400 -0.006 0.000 0.869 81 E CB 0.273 29.959 29.700 -0.024 0.000 0.836 81 E HN 0.564 nan 8.360 nan 0.000 0.520 82 E N -0.516 119.729 120.200 0.077 0.000 2.585 82 E HA 0.368 4.716 4.350 -0.004 0.000 0.206 82 E C 1.548 177.992 176.600 -0.260 0.000 1.007 82 E CA 0.258 56.602 56.400 -0.093 0.000 1.028 82 E CB 0.749 30.390 29.700 -0.098 0.000 1.087 82 E HN 0.323 nan 8.360 nan 0.000 0.455 83 A N 1.820 124.556 122.820 -0.139 0.000 1.883 83 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 83 A C 2.121 179.391 177.584 -0.523 0.000 1.186 83 A CA 1.595 53.510 52.037 -0.204 0.000 0.624 83 A CB -0.227 18.851 19.000 0.129 0.000 0.822 83 A HN 0.129 nan 8.150 nan 0.000 0.444 84 K N -0.157 119.631 120.400 -1.020 0.000 2.009 84 K HA -0.227 4.090 4.320 -0.004 0.000 0.210 84 K C 2.226 178.497 176.600 -0.548 0.000 1.049 84 K CA 1.955 57.371 56.287 -1.451 0.000 0.929 84 K CB -0.231 31.351 32.500 -1.530 0.000 0.714 84 K HN 0.445 nan 8.250 nan 0.000 0.440 85 K N 0.661 120.834 120.400 -0.380 0.000 2.044 85 K HA -0.168 4.149 4.320 -0.004 0.000 0.210 85 K C 2.067 178.561 176.600 -0.178 0.000 1.049 85 K CA 1.848 58.005 56.287 -0.216 0.000 0.927 85 K CB -0.141 32.247 32.500 -0.186 0.000 0.713 85 K HN 0.194 nan 8.250 nan 0.000 0.443 86 I N -0.614 119.813 120.570 -0.238 0.000 2.202 86 I HA -0.242 3.926 4.170 -0.004 0.000 0.242 86 I C 2.259 178.324 176.117 -0.087 0.000 1.091 86 I CA 1.205 62.379 61.300 -0.211 0.000 1.368 86 I CB -0.379 37.393 38.000 -0.381 0.000 1.058 86 I HN 0.406 nan 8.210 nan 0.000 0.410 87 W N 2.512 123.675 121.300 -0.228 0.000 2.338 87 W HA -0.230 4.428 4.660 -0.004 0.000 0.304 87 W C 2.446 178.986 176.519 0.035 0.000 1.212 87 W CA 1.615 58.934 57.345 -0.043 0.000 1.264 87 W CB -0.024 29.429 29.460 -0.012 0.000 1.142 87 W HN -0.113 nan 8.180 nan 0.000 0.512 88 K N 0.109 120.586 120.400 0.129 0.000 2.097 88 K HA -0.184 4.134 4.320 -0.004 0.000 0.206 88 K C 1.998 178.499 176.600 -0.164 0.000 1.049 88 K CA 1.710 57.975 56.287 -0.037 0.000 0.933 88 K CB -0.287 32.252 32.500 0.065 0.000 0.717 88 K HN 0.142 nan 8.250 nan 0.000 0.442 89 K N 0.811 121.136 120.400 -0.126 0.000 2.097 89 K HA -0.091 4.227 4.320 -0.004 0.000 0.206 89 K C 2.093 178.598 176.600 -0.159 0.000 1.049 89 K CA 1.012 57.223 56.287 -0.127 0.000 0.933 89 K CB -0.065 32.376 32.500 -0.099 0.000 0.717 89 K HN 0.071 nan 8.250 nan 0.000 0.442 90 L N 0.747 121.867 121.223 -0.173 0.000 2.027 90 L HA -0.202 4.135 4.340 -0.004 0.000 0.206 90 L C 2.246 178.890 176.870 -0.377 0.000 1.074 90 L CA 1.107 55.849 54.840 -0.164 0.000 0.745 90 L CB -0.466 41.557 42.059 -0.060 0.000 0.898 90 L HN 0.229 nan 8.230 nan 0.000 0.433 91 N N 0.435 118.773 118.700 -0.604 0.000 2.223 91 N HA -0.126 4.611 4.740 -0.004 0.000 0.185 91 N C 1.670 176.839 175.510 -0.568 0.000 1.016 91 N CA 1.339 53.812 53.050 -0.963 0.000 0.863 91 N CB -0.128 37.736 38.487 -1.038 0.000 0.983 91 N HN 0.231 nan 8.380 nan 0.000 0.429 92 G N -0.063 108.523 108.800 -0.356 0.000 2.920 92 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.208 92 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.208 92 G C 0.695 175.486 174.900 -0.183 0.000 1.159 92 G CA -0.157 44.806 45.100 -0.228 0.000 0.784 92 G HN 0.467 nan 8.290 nan 0.000 0.535 98 S N 1.655 117.350 115.700 -0.008 0.000 2.502 98 S HA 0.476 4.944 4.470 -0.004 0.000 0.228 98 S C 0.236 174.833 174.600 -0.005 0.000 1.061 98 S CA 1.076 59.271 58.200 -0.007 0.000 0.935 98 S CB 0.280 63.480 63.200 0.000 0.000 0.809 98 S HN 0.896 nan 8.310 nan 0.000 0.510 99 I N 2.357 122.929 120.570 0.004 0.000 2.603 99 I HA 0.533 4.701 4.170 -0.004 0.000 0.300 99 I C -0.874 175.252 176.117 0.016 0.000 1.017 99 I CA -1.049 60.258 61.300 0.012 0.000 1.098 99 I CB 1.425 39.440 38.000 0.025 0.000 1.279 99 I HN 0.157 nan 8.210 nan 0.000 0.437 100 R N 3.731 124.242 120.500 0.017 0.000 2.680 100 R HA 0.704 5.041 4.340 -0.004 0.000 0.269 100 R C -1.741 174.597 176.300 0.063 0.000 1.026 100 R CA -0.837 55.282 56.100 0.032 0.000 0.889 100 R CB 1.401 31.671 30.300 -0.049 0.000 1.241 100 R HN 0.509 nan 8.270 nan 0.000 0.463 101 S N 1.317 117.091 115.700 0.122 0.000 2.561 101 S HA 0.632 5.099 4.470 -0.004 0.000 0.303 101 S C -1.170 173.566 174.600 0.226 0.000 1.110 101 S CA -0.535 57.751 58.200 0.144 0.000 1.034 101 S CB 1.565 64.848 63.200 0.138 0.000 1.010 101 S HN 0.413 nan 8.310 nan 0.000 0.482 102 V N 5.385 125.427 119.914 0.214 0.000 2.577 102 V HA 0.556 4.674 4.120 -0.004 0.000 0.303 102 V C -0.918 175.351 176.094 0.292 0.000 1.042 102 V CA -0.815 61.676 62.300 0.319 0.000 0.872 102 V CB 1.537 33.508 31.823 0.247 0.000 0.998 102 V HN 0.802 nan 8.190 nan 0.000 0.423 103 L N 3.862 125.294 121.223 0.349 0.000 2.280 103 L HA 0.779 5.117 4.340 -0.004 0.000 0.287 103 L C -0.821 176.221 176.870 0.287 0.000 1.023 103 L CA 0.357 55.343 54.840 0.243 0.000 0.819 103 L CB 1.329 43.482 42.059 0.157 0.000 1.212 103 L HN 0.718 nan 8.230 nan 0.000 0.420 104 D N 5.538 126.088 120.400 0.250 0.000 2.389 104 D HA 0.390 5.027 4.640 -0.004 0.000 0.256 104 D C -1.184 175.209 176.300 0.156 0.000 1.239 104 D CA -0.109 54.059 54.000 0.281 0.000 0.925 104 D CB 0.630 41.685 40.800 0.425 0.000 1.145 104 D HN 0.513 nan 8.370 nan 0.000 0.542 105 L N 3.534 124.799 121.223 0.070 0.000 2.313 105 L HA 0.523 4.861 4.340 -0.004 0.000 0.268 105 L C -1.169 175.757 176.870 0.094 0.000 1.010 105 L CA -2.127 52.741 54.840 0.047 0.000 0.814 105 L CB 1.343 43.384 42.059 -0.029 0.000 1.304 105 L HN 0.135 nan 8.230 nan 0.000 0.441 106 P HA -0.080 nan 4.420 nan 0.000 0.216 106 P C -0.271 177.154 177.300 0.208 0.000 1.150 106 P CA 1.344 64.525 63.100 0.134 0.000 0.843 106 P CB 0.171 31.919 31.700 0.080 0.000 0.787 110 K N 0.081 120.556 120.400 0.125 0.000 2.535 110 K HA 0.700 5.017 4.320 -0.004 0.000 0.251 110 K C -1.527 175.498 176.600 0.707 0.000 0.942 110 K CA -0.964 55.587 56.287 0.440 0.000 0.798 110 K CB 1.774 34.421 32.500 0.247 0.000 1.267 110 K HN 0.716 nan 8.250 nan 0.000 0.434 111 F N -0.216 120.129 119.950 0.658 0.000 2.577 111 F HA 0.737 5.261 4.527 -0.004 0.000 0.318 111 F C -1.074 174.887 175.800 0.268 0.000 1.065 111 F CA -0.831 57.392 58.000 0.371 0.000 0.929 111 F CB 2.076 41.201 39.000 0.209 0.000 1.237 111 F HN 0.214 nan 8.300 nan 0.000 0.468 112 S N 1.038 117.021 115.700 0.473 0.000 2.521 112 S HA 0.778 5.246 4.470 -0.004 0.000 0.295 112 S C -0.734 174.057 174.600 0.318 0.000 1.098 112 S CA -0.596 57.803 58.200 0.331 0.000 0.999 112 S CB 1.932 65.249 63.200 0.196 0.000 1.034 112 S HN 1.026 nan 8.310 nan 0.000 0.483 113 T N 1.012 115.730 114.554 0.273 0.000 0.000 113 T HA 0.693 5.040 4.350 -0.004 0.000 0.000 113 T C -1.936 172.847 174.700 0.137 0.000 0.000 113 T CA -0.378 61.830 62.100 0.179 0.000 0.000 113 T CB 1.145 70.105 68.868 0.154 0.000 0.000 113 T HN 0.369 nan 8.240 nan 0.000 0.000 114 V N 1.849 121.819 119.914 0.094 0.000 2.686 114 V HA 0.782 4.899 4.120 -0.004 0.000 0.306 114 V C -0.604 175.525 176.094 0.059 0.000 1.065 114 V CA -0.757 61.589 62.300 0.077 0.000 0.894 114 V CB 1.744 33.602 31.823 0.058 0.000 1.004 114 V HN 0.848 nan 8.190 nan 0.000 0.424 115 S N 4.035 119.770 115.700 0.058 0.000 2.756 115 S HA 0.451 4.918 4.470 -0.004 0.000 0.303 115 S C 0.040 174.656 174.600 0.028 0.000 1.135 115 S CA -0.561 57.662 58.200 0.038 0.000 1.066 115 S CB 0.310 63.536 63.200 0.043 0.000 1.008 115 S HN 0.830 nan 8.310 nan 0.000 0.482 116 N N 3.307 122.018 118.700 0.019 0.000 2.699 116 N HA -0.209 4.528 4.740 -0.004 0.000 0.256 116 N C 0.966 176.489 175.510 0.023 0.000 0.993 116 N CA 1.675 54.734 53.050 0.015 0.000 0.759 116 N CB -1.420 37.070 38.487 0.004 0.000 0.906 116 N HN 1.423 nan 8.380 nan 0.000 0.541 117 G N -2.653 106.165 108.800 0.031 0.000 2.217 117 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.246 117 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.246 117 G C 0.022 174.952 174.900 0.049 0.000 0.990 117 G CA 0.568 45.691 45.100 0.038 0.000 0.627 117 G HN 0.507 nan 8.290 nan 0.000 0.522 118 K N 0.256 120.687 120.400 0.053 0.000 2.213 118 K HA 0.619 4.937 4.320 -0.004 0.000 0.270 118 K C 0.161 176.812 176.600 0.084 0.000 1.002 118 K CA -0.551 55.778 56.287 0.070 0.000 0.868 118 K CB 1.668 34.204 32.500 0.061 0.000 1.093 118 K HN 0.524 nan 8.250 nan 0.000 0.454 119 K N 2.040 122.495 120.400 0.092 0.000 2.270 119 K HA 0.362 4.679 4.320 -0.004 0.000 0.276 119 K C -0.492 176.190 176.600 0.137 0.000 1.023 119 K CA 0.055 56.403 56.287 0.102 0.000 0.955 119 K CB 0.270 32.819 32.500 0.081 0.000 0.975 119 K HN 0.557 nan 8.250 nan 0.000 0.471 120 I N 4.078 124.744 120.570 0.160 0.000 2.499 120 I HA 0.297 4.465 4.170 -0.004 0.000 0.288 120 I C -1.215 175.012 176.117 0.183 0.000 1.048 120 I CA -1.155 60.259 61.300 0.189 0.000 1.062 120 I CB 2.170 40.304 38.000 0.224 0.000 1.238 120 I HN 0.204 nan 8.210 nan 0.000 0.426 121 V N 4.970 124.981 119.914 0.161 0.000 2.531 121 V HA 0.826 4.943 4.120 -0.004 0.000 0.301 121 V C -0.234 175.948 176.094 0.147 0.000 1.034 121 V CA -0.473 61.917 62.300 0.151 0.000 0.865 121 V CB 1.690 33.629 31.823 0.193 0.000 0.995 121 V HN 0.815 nan 8.190 nan 0.000 0.424 122 A N 5.049 127.791 122.820 -0.131 0.000 2.374 122 A HA 0.965 5.283 4.320 -0.004 0.000 0.305 122 A C -1.344 176.441 177.584 0.335 0.000 1.053 122 A CA -0.591 51.362 52.037 -0.139 0.000 0.726 122 A CB 1.298 19.801 19.000 -0.829 0.000 1.229 122 A HN 1.286 nan 8.150 nan 0.000 0.431 123 W N 1.904 123.354 121.300 0.250 0.000 3.107 123 W HA 0.845 5.503 4.660 -0.003 0.000 0.331 123 W C -1.403 175.253 176.519 0.229 0.000 1.204 123 W CA -1.069 56.388 57.345 0.186 0.000 1.184 123 W CB 0.833 30.389 29.460 0.160 0.000 1.421 123 W HN 0.904 nan 8.180 nan 0.000 0.544 124 W N 3.249 124.479 121.300 -0.117 0.000 3.033 124 W HA 0.879 5.537 4.660 -0.003 0.000 0.336 124 W C -1.836 174.633 176.519 -0.085 0.000 1.173 124 W CA -1.804 55.461 57.345 -0.134 0.000 1.185 124 W CB 1.874 31.206 29.460 -0.213 0.000 1.425 124 W HN 0.916 nan 8.180 nan 0.000 0.536 125 R N 3.038 123.400 120.500 -0.230 0.000 2.664 125 R HA 0.152 4.489 4.340 -0.004 0.000 0.260 125 R C 0.243 176.366 176.300 -0.296 0.000 1.062 125 R CA -0.499 55.217 56.100 -0.640 0.000 0.902 125 R CB 1.285 31.246 30.300 -0.565 0.000 1.258 125 R HN 0.566 nan 8.270 nan 0.000 0.465 126 K N 0.794 121.070 120.400 -0.206 0.000 1.721 126 K HA -0.269 4.049 4.320 -0.004 0.000 0.121 126 K C 0.239 176.898 176.600 0.099 0.000 1.152 126 K CA 2.128 58.398 56.287 -0.029 0.000 0.360 126 K CB -1.202 31.220 32.500 -0.132 0.000 0.626 126 K HN 0.932 nan 8.250 nan 0.000 0.878 127 N N 0.775 119.442 118.700 -0.055 0.000 2.321 127 N HA 0.131 4.868 4.740 -0.004 0.000 0.242 127 N C -0.606 174.619 175.510 -0.475 0.000 1.141 127 N CA -0.060 52.853 53.050 -0.227 0.000 0.864 127 N CB -0.109 38.168 38.487 -0.350 0.000 1.100 127 N HN 0.334 nan 8.380 nan 0.000 0.510 128 W N 0.383 121.673 121.300 -0.017 0.000 2.819 128 W HA 0.597 5.255 4.660 -0.003 0.000 0.337 128 W C -0.887 175.595 176.519 -0.062 0.000 1.077 128 W CA -1.036 56.242 57.345 -0.112 0.000 1.226 128 W CB 1.600 31.010 29.460 -0.084 0.000 1.419 128 W HN -0.116 nan 8.180 nan 0.000 0.502 129 L N 3.316 124.550 121.223 0.018 0.000 2.438 129 L HA 0.730 5.067 4.340 -0.004 0.000 0.270 129 L C -1.929 174.661 176.870 -0.467 0.000 0.972 129 L CA -0.911 53.896 54.840 -0.055 0.000 0.831 129 L CB 0.781 42.894 42.059 0.089 0.000 1.273 129 L HN 0.301 nan 8.230 nan 0.000 0.405 130 F N 5.154 124.902 119.950 -0.337 0.000 2.532 130 F HA 0.711 5.237 4.527 -0.003 0.000 0.321 130 F C -0.236 175.331 175.800 -0.389 0.000 1.089 130 F CA -0.525 57.184 58.000 -0.486 0.000 0.926 130 F CB 1.993 40.267 39.000 -1.209 0.000 1.168 130 F HN 0.248 nan 8.300 nan 0.000 0.459 131 I N 3.008 123.624 120.570 0.078 0.000 2.499 131 I HA 0.502 4.669 4.170 -0.004 0.000 0.288 131 I C -1.255 175.069 176.117 0.345 0.000 1.048 131 I CA -0.946 60.417 61.300 0.105 0.000 1.062 131 I CB 2.065 39.997 38.000 -0.112 0.000 1.238 131 I HN 0.164 nan 8.210 nan 0.000 0.426 132 V N 5.673 125.801 119.914 0.358 0.000 2.448 132 V HA 0.486 4.603 4.120 -0.004 0.000 0.295 132 V C -0.330 175.961 176.094 0.330 0.000 1.025 132 V CA -0.450 62.088 62.300 0.397 0.000 0.859 132 V CB 1.740 33.826 31.823 0.438 0.000 0.988 132 V HN 0.888 nan 8.190 nan 0.000 0.431 133 E N 3.455 123.874 120.200 0.365 0.000 2.340 133 E HA 0.894 5.242 4.350 -0.004 0.000 0.273 133 E C -0.444 176.339 176.600 0.305 0.000 0.891 133 E CA -0.929 55.652 56.400 0.302 0.000 0.757 133 E CB 2.814 32.695 29.700 0.301 0.000 1.231 133 E HN 0.893 nan 8.360 nan 0.000 0.439 134 G N 1.043 109.975 108.800 0.219 0.000 2.355 134 G HA2 0.122 4.080 3.960 -0.004 0.000 0.296 134 G HA3 0.122 4.080 3.960 -0.004 0.000 0.296 134 G C -0.215 174.773 174.900 0.146 0.000 1.507 134 G CA -0.761 44.474 45.100 0.225 0.000 0.823 134 G HN 0.258 nan 8.290 nan 0.000 0.569 135 K N -0.224 120.261 120.400 0.142 0.000 2.103 135 K HA 0.073 4.391 4.320 -0.004 0.000 0.204 135 K C 0.495 177.149 176.600 0.090 0.000 1.052 135 K CA 0.939 57.288 56.287 0.104 0.000 0.945 135 K CB -0.043 32.519 32.500 0.103 0.000 0.722 135 K HN 0.480 nan 8.250 nan 0.000 0.443 136 N N -1.547 117.214 118.700 0.101 0.000 2.331 136 N HA 0.194 4.931 4.740 -0.004 0.000 0.280 136 N C -0.012 175.520 175.510 0.037 0.000 1.155 136 N CA 0.411 53.506 53.050 0.075 0.000 0.822 136 N CB 2.309 40.882 38.487 0.143 0.000 1.619 136 N HN 0.161 nan 8.380 nan 0.000 0.476 137 G N -0.374 108.309 108.800 -0.194 0.000 2.159 137 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.256 137 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.256 137 G C 0.889 175.712 174.900 -0.128 0.000 0.977 137 G CA 0.443 45.287 45.100 -0.426 0.000 0.652 137 G HN 0.400 nan 8.290 nan 0.000 0.531 138 V N 0.362 120.250 119.914 -0.043 0.000 2.295 138 V HA -0.175 3.943 4.120 -0.004 0.000 0.246 138 V C 2.720 178.812 176.094 -0.004 0.000 1.049 138 V CA 2.814 65.140 62.300 0.043 0.000 1.024 138 V CB -0.629 31.238 31.823 0.073 0.000 0.648 138 V HN 0.496 nan 8.190 nan 0.000 0.447 139 E N -0.619 119.533 120.200 -0.081 0.000 2.110 139 E HA -0.255 4.093 4.350 -0.004 0.000 0.193 139 E C 2.110 178.608 176.600 -0.171 0.000 0.988 139 E CA 1.345 57.666 56.400 -0.132 0.000 0.804 139 E CB -0.358 29.272 29.700 -0.116 0.000 0.745 139 E HN 0.825 nan 8.360 nan 0.000 0.458 140 E N -0.251 119.860 120.200 -0.148 0.000 2.077 140 E HA -0.082 4.265 4.350 -0.004 0.000 0.193 140 E C 1.710 178.281 176.600 -0.048 0.000 0.989 140 E CA 1.133 57.482 56.400 -0.085 0.000 0.800 140 E CB -0.399 29.253 29.700 -0.081 0.000 0.746 140 E HN 0.414 nan 8.360 nan 0.000 0.452 141 F N 0.433 120.292 119.950 -0.152 0.000 2.146 141 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 141 F C 2.001 177.584 175.800 -0.361 0.000 1.096 141 F CA 0.907 58.742 58.000 -0.274 0.000 1.275 141 F CB -0.211 38.674 39.000 -0.191 0.000 1.008 141 F HN -0.153 nan 8.300 nan 0.000 0.480 142 V N 0.370 120.103 119.914 -0.300 0.000 2.332 142 V HA -0.324 3.793 4.120 -0.004 0.000 0.248 142 V C 2.436 177.907 176.094 -1.038 0.000 1.055 142 V CA 2.211 64.125 62.300 -0.643 0.000 1.038 142 V CB -0.710 30.734 31.823 -0.632 0.000 0.651 142 V HN 0.195 nan 8.190 nan 0.000 0.450 143 K N 0.039 119.991 120.400 -0.747 0.000 2.057 143 K HA -0.227 4.091 4.320 -0.004 0.000 0.207 143 K C 2.113 178.418 176.600 -0.491 0.000 1.049 143 K CA 1.897 57.824 56.287 -0.599 0.000 0.931 143 K CB -0.646 31.663 32.500 -0.318 0.000 0.714 143 K HN 0.680 nan 8.250 nan 0.000 0.440 144 H N -0.349 118.359 119.070 -0.604 0.000 2.290 144 H HA -0.075 4.478 4.556 -0.005 0.000 0.298 144 H C 1.694 176.556 175.328 -0.776 0.000 1.087 144 H CA 2.335 57.986 56.048 -0.661 0.000 1.291 144 H CB -0.377 28.816 29.762 -0.949 0.000 1.369 144 H HN -0.007 nan 8.280 nan 0.000 0.492 145 V N 0.330 119.564 119.914 -1.133 0.000 2.287 145 V HA -0.316 3.802 4.120 -0.004 0.000 0.248 145 V C 2.293 177.872 176.094 -0.858 0.000 1.053 145 V CA 2.011 63.610 62.300 -1.168 0.000 1.027 145 V CB -0.882 30.401 31.823 -0.900 0.000 0.646 145 V HN 0.465 nan 8.190 nan 0.000 0.447 146 Y N 0.948 120.751 120.300 -0.829 0.000 2.081 146 Y HA -0.234 4.313 4.550 -0.005 0.000 0.280 146 Y C 2.725 178.286 175.900 -0.564 0.000 1.163 146 Y CA 1.561 59.137 58.100 -0.874 0.000 1.135 146 Y CB -1.009 36.726 38.460 -1.208 0.000 0.970 146 Y HN 0.233 nan 8.280 nan 0.000 0.498 147 R N -0.718 119.575 120.500 -0.346 0.000 2.081 147 R HA -0.111 4.226 4.340 -0.004 0.000 0.235 147 R C 2.271 178.406 176.300 -0.275 0.000 1.131 147 R CA 1.496 57.441 56.100 -0.259 0.000 0.960 147 R CB -0.625 29.542 30.300 -0.222 0.000 0.856 147 R HN 0.162 nan 8.270 nan 0.000 0.436 148 V N -0.025 119.612 119.914 -0.463 0.000 2.307 148 V HA -0.236 3.882 4.120 -0.004 0.000 0.245 148 V C 1.914 177.908 176.094 -0.166 0.000 1.045 148 V CA 1.585 63.657 62.300 -0.380 0.000 1.024 148 V CB -0.553 30.903 31.823 -0.612 0.000 0.651 148 V HN 0.227 nan 8.190 nan 0.000 0.449 149 Y N 0.589 120.723 120.300 -0.278 0.000 2.242 149 Y HA -0.126 4.422 4.550 -0.004 0.000 0.291 149 Y C 2.521 178.320 175.900 -0.168 0.000 1.137 149 Y CA 1.152 59.100 58.100 -0.254 0.000 1.181 149 Y CB -0.853 37.447 38.460 -0.268 0.000 0.989 149 Y HN 0.363 nan 8.280 nan 0.000 0.527 150 E N 0.963 121.188 120.200 0.043 0.000 2.160 150 E HA -0.111 4.237 4.350 -0.004 0.000 0.195 150 E C 0.811 177.401 176.600 -0.016 0.000 0.991 150 E CA 0.798 57.203 56.400 0.009 0.000 0.810 150 E CB 0.082 29.775 29.700 -0.011 0.000 0.742 150 E HN 0.293 nan 8.360 nan 0.000 0.466 154 Q N 0.000 119.741 119.800 -0.099 0.000 2.315 154 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 154 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 154 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481