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 3lb5_1_D DATA FIRST_RESID 4 DATA SEQUENCE AYDNNNIFAK LIRNEIPSVR VYEDDDVIAF MDIMPQAPGH TLVIPKKGSR DATA SEQUENCE NLLDADTETL FPVIKAVQKI AKAVKKAFQA DGITVMQFNE AASQQTVYHL DATA SEQUENCE HFHIIPRMEG IXXXXXXXXI TPTEILEENA KKIRAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.618 177.584 0.056 0.000 1.274 4 A CA 0.000 52.056 52.037 0.032 0.000 0.836 4 A CB 0.000 19.017 19.000 0.029 0.000 0.831 5 Y N 1.496 121.796 120.300 0.001 0.000 2.610 5 Y HA 0.348 4.899 4.550 0.003 0.000 0.332 5 Y C 0.292 176.212 175.900 0.033 0.000 1.201 5 Y CA 1.108 59.225 58.100 0.029 0.000 1.465 5 Y CB 0.616 39.102 38.460 0.043 0.000 1.283 5 Y HN 0.686 nan 8.280 nan 0.000 0.563 6 D N 5.086 125.136 120.400 -0.583 0.000 2.396 6 D HA 0.113 4.756 4.640 0.005 0.000 0.225 6 D C 0.095 176.104 176.300 -0.486 0.000 1.121 6 D CA -0.190 53.578 54.000 -0.386 0.000 0.853 6 D CB 0.250 40.889 40.800 -0.269 0.000 1.043 6 D HN 0.635 nan 8.370 nan 0.000 0.500 7 N N 3.112 121.735 118.700 -0.128 0.000 2.550 7 N HA -0.132 4.610 4.740 0.005 0.000 0.186 7 N C 0.598 176.110 175.510 0.003 0.000 1.110 7 N CA 0.309 53.392 53.050 0.054 0.000 0.912 7 N CB 0.106 38.687 38.487 0.156 0.000 0.968 7 N HN 0.421 nan 8.380 nan 0.000 0.448 8 N N 1.017 119.684 118.700 -0.056 0.000 2.235 8 N HA -0.029 4.714 4.740 0.005 0.000 0.209 8 N C -0.427 175.039 175.510 -0.074 0.000 1.122 8 N CA -0.396 52.626 53.050 -0.046 0.000 0.845 8 N CB -0.006 38.460 38.487 -0.035 0.000 1.004 8 N HN 0.279 nan 8.380 nan 0.000 0.499 9 N N 0.232 118.861 118.700 -0.119 0.000 2.416 9 N HA -0.044 4.699 4.740 0.005 0.000 0.246 9 N C 1.583 177.029 175.510 -0.107 0.000 1.260 9 N CA -0.152 52.822 53.050 -0.128 0.000 0.897 9 N CB 0.462 38.855 38.487 -0.156 0.000 1.110 9 N HN 0.207 nan 8.380 nan 0.000 0.439 10 I N -3.039 117.428 120.570 -0.172 0.000 2.361 10 I HA -0.147 4.026 4.170 0.005 0.000 0.251 10 I C 0.793 176.914 176.117 0.006 0.000 1.133 10 I CA 1.233 62.459 61.300 -0.124 0.000 1.413 10 I CB -0.464 37.431 38.000 -0.175 0.000 1.073 10 I HN 0.287 nan 8.210 nan 0.000 0.424 11 F N 2.146 122.006 119.950 -0.150 0.000 2.293 11 F HA 0.205 4.734 4.527 0.004 0.000 0.297 11 F C 2.835 178.443 175.800 -0.320 0.000 1.089 11 F CA 0.309 58.147 58.000 -0.269 0.000 1.377 11 F CB -1.295 37.531 39.000 -0.289 0.000 1.051 11 F HN 0.117 nan 8.300 nan 0.000 0.511 12 A N 0.391 123.204 122.820 -0.012 0.000 1.930 12 A HA -0.181 4.142 4.320 0.005 0.000 0.217 12 A C 2.300 179.891 177.584 0.011 0.000 1.175 12 A CA 1.379 53.443 52.037 0.045 0.000 0.627 12 A CB -0.560 18.551 19.000 0.185 0.000 0.815 12 A HN 0.291 nan 8.150 nan 0.000 0.443 13 K N -0.490 119.906 120.400 -0.007 0.000 2.057 13 K HA -0.071 4.251 4.320 0.005 0.000 0.207 13 K C 2.006 178.576 176.600 -0.050 0.000 1.049 13 K CA 1.347 57.620 56.287 -0.022 0.000 0.931 13 K CB -0.432 32.051 32.500 -0.027 0.000 0.714 13 K HN 0.530 nan 8.250 nan 0.000 0.440 14 L N 1.391 122.568 121.223 -0.078 0.000 2.012 14 L HA -0.198 4.145 4.340 0.005 0.000 0.210 14 L C 2.204 178.983 176.870 -0.151 0.000 1.073 14 L CA 1.355 56.100 54.840 -0.158 0.000 0.748 14 L CB -0.172 41.712 42.059 -0.292 0.000 0.891 14 L HN 0.134 nan 8.230 nan 0.000 0.431 15 I N -0.222 120.272 120.570 -0.127 0.000 2.208 15 I HA -0.308 3.865 4.170 0.005 0.000 0.245 15 I C 2.345 178.433 176.117 -0.047 0.000 1.097 15 I CA 1.351 62.601 61.300 -0.083 0.000 1.363 15 I CB -0.297 37.677 38.000 -0.044 0.000 1.051 15 I HN 0.224 nan 8.210 nan 0.000 0.413 16 R N 1.063 121.544 120.500 -0.031 0.000 2.323 16 R HA 0.034 4.377 4.340 0.005 0.000 0.198 16 R C 0.099 176.381 176.300 -0.029 0.000 0.988 16 R CA 0.193 56.283 56.100 -0.018 0.000 1.041 16 R CB -0.190 30.110 30.300 -0.000 0.000 0.926 16 R HN 0.398 nan 8.270 nan 0.000 0.476 17 N N 0.639 119.310 118.700 -0.049 0.000 2.829 17 N HA -0.191 4.552 4.740 0.005 0.000 0.250 17 N C -0.015 175.471 175.510 -0.041 0.000 1.090 17 N CA 1.078 54.097 53.050 -0.050 0.000 0.781 17 N CB -1.049 37.415 38.487 -0.039 0.000 1.124 17 N HN 0.512 nan 8.380 nan 0.000 0.559 18 E N 0.129 120.306 120.200 -0.039 0.000 2.230 18 E HA 0.051 4.404 4.350 0.005 0.000 0.192 18 E C 1.077 177.657 176.600 -0.034 0.000 0.987 18 E CA 0.827 57.209 56.400 -0.030 0.000 0.841 18 E CB 0.237 29.923 29.700 -0.023 0.000 0.783 18 E HN 0.673 nan 8.360 nan 0.000 0.481 19 I N -2.022 118.520 120.570 -0.048 0.000 2.769 19 I HA 0.463 4.635 4.170 0.005 0.000 0.298 19 I C -2.769 173.307 176.117 -0.069 0.000 1.128 19 I CA -2.977 58.293 61.300 -0.049 0.000 1.031 19 I CB 2.042 40.016 38.000 -0.045 0.000 1.235 19 I HN -0.305 nan 8.210 nan 0.000 0.423 20 P HA 0.275 nan 4.420 nan 0.000 0.272 20 P C -0.797 176.452 177.300 -0.085 0.000 1.230 20 P CA -0.107 62.958 63.100 -0.058 0.000 0.788 20 P CB 1.200 32.882 31.700 -0.032 0.000 0.949 21 S N -0.496 115.149 115.700 -0.092 0.000 2.556 21 S HA 0.392 4.865 4.470 0.005 0.000 0.271 21 S C -0.719 173.869 174.600 -0.020 0.000 1.135 21 S CA -0.856 57.281 58.200 -0.105 0.000 0.858 21 S CB 1.039 64.054 63.200 -0.308 0.000 1.114 21 S HN 0.141 nan 8.310 nan 0.000 0.468 22 V N 2.578 122.523 119.914 0.051 0.000 2.304 22 V HA 0.376 4.499 4.120 0.005 0.000 0.262 22 V C 0.388 176.556 176.094 0.124 0.000 1.061 22 V CA -0.410 61.935 62.300 0.076 0.000 0.872 22 V CB -0.410 31.462 31.823 0.083 0.000 1.077 22 V HN 0.742 nan 8.190 nan 0.000 0.480 23 R N 2.698 123.253 120.500 0.092 0.000 2.410 23 R HA 0.398 4.741 4.340 0.005 0.000 0.288 23 R C 0.898 177.266 176.300 0.113 0.000 1.051 23 R CA -0.347 55.826 56.100 0.121 0.000 1.021 23 R CB 1.734 32.072 30.300 0.062 0.000 1.032 23 R HN 0.611 nan 8.270 nan 0.000 0.481 24 V N -0.240 119.760 119.914 0.144 0.000 3.621 24 V HA 0.290 4.413 4.120 0.005 0.000 0.263 24 V C -0.226 175.994 176.094 0.210 0.000 1.272 24 V CA 0.198 62.584 62.300 0.144 0.000 1.080 24 V CB -0.288 31.612 31.823 0.129 0.000 0.816 24 V HN 0.730 nan 8.190 nan 0.000 0.451 25 Y N 0.237 120.562 120.300 0.042 0.000 2.573 25 Y HA 0.657 5.209 4.550 0.004 0.000 0.328 25 Y C -1.339 174.582 175.900 0.035 0.000 1.170 25 Y CA -0.881 57.237 58.100 0.030 0.000 1.078 25 Y CB 1.514 39.986 38.460 0.021 0.000 1.341 25 Y HN 0.316 nan 8.280 nan 0.000 0.459 26 E N 4.101 123.833 120.200 -0.780 0.000 2.347 26 E HA 0.413 4.766 4.350 0.005 0.000 0.285 26 E C -2.104 174.077 176.600 -0.697 0.000 0.925 26 E CA -0.591 55.484 56.400 -0.541 0.000 0.779 26 E CB 1.661 31.227 29.700 -0.224 0.000 1.233 26 E HN 0.705 nan 8.360 nan 0.000 0.414 27 D N 1.891 122.013 120.400 -0.463 0.000 2.801 27 D HA 0.281 4.923 4.640 0.005 0.000 0.277 27 D C 0.230 176.463 176.300 -0.112 0.000 1.125 27 D CA -0.405 53.441 54.000 -0.256 0.000 1.102 27 D CB 0.173 40.877 40.800 -0.161 0.000 1.400 27 D HN 0.235 nan 8.370 nan 0.000 0.601 28 D N -0.972 119.396 120.400 -0.054 0.000 2.221 28 D HA -0.075 4.568 4.640 0.005 0.000 0.204 28 D C 0.500 176.796 176.300 -0.007 0.000 0.982 28 D CA 1.222 55.208 54.000 -0.024 0.000 0.857 28 D CB 0.030 40.826 40.800 -0.006 0.000 0.934 28 D HN 0.356 nan 8.370 nan 0.000 0.475 29 D N -0.833 119.571 120.400 0.007 0.000 2.454 29 D HA 0.063 4.706 4.640 0.005 0.000 0.214 29 D C 0.599 176.930 176.300 0.051 0.000 1.088 29 D CA 0.195 54.214 54.000 0.032 0.000 0.855 29 D CB 1.555 42.382 40.800 0.045 0.000 1.025 29 D HN 0.148 nan 8.370 nan 0.000 0.502 30 V N -1.421 118.519 119.914 0.044 0.000 3.078 30 V HA 0.666 4.789 4.120 0.005 0.000 0.311 30 V C -1.071 175.055 176.094 0.052 0.000 1.138 30 V CA -0.982 61.369 62.300 0.085 0.000 1.007 30 V CB 2.802 34.713 31.823 0.148 0.000 1.045 30 V HN -0.158 nan 8.190 nan 0.000 0.432 31 I N 2.169 122.804 120.570 0.108 0.000 2.582 31 I HA 0.849 5.022 4.170 0.005 0.000 0.292 31 I C 0.057 176.312 176.117 0.229 0.000 1.066 31 I CA -0.771 60.604 61.300 0.125 0.000 1.053 31 I CB 2.083 40.136 38.000 0.088 0.000 1.241 31 I HN 1.036 nan 8.210 nan 0.000 0.421 32 A N 6.298 129.262 122.820 0.240 0.000 2.342 32 A HA 0.968 5.291 4.320 0.005 0.000 0.323 32 A C -1.011 176.697 177.584 0.206 0.000 1.125 32 A CA -0.375 51.752 52.037 0.151 0.000 0.785 32 A CB 0.870 19.961 19.000 0.150 0.000 1.221 32 A HN 0.665 nan 8.150 nan 0.000 0.463 33 F N -0.117 119.810 119.950 -0.038 0.000 2.713 33 F HA 0.714 5.244 4.527 0.004 0.000 0.311 33 F C -0.805 174.963 175.800 -0.053 0.000 1.141 33 F CA -1.637 56.333 58.000 -0.051 0.000 0.939 33 F CB 1.059 39.997 39.000 -0.102 0.000 1.325 33 F HN 0.289 nan 8.300 nan 0.000 0.453 34 M N 2.395 122.062 119.600 0.111 0.000 2.219 34 M HA 0.145 4.628 4.480 0.005 0.000 0.353 34 M C -0.200 176.093 176.300 -0.012 0.000 1.304 34 M CA 0.014 55.326 55.300 0.019 0.000 1.115 34 M CB -0.051 32.594 32.600 0.076 0.000 1.664 34 M HN 0.666 nan 8.290 nan 0.000 0.459 35 D N 3.501 123.795 120.400 -0.176 0.000 2.383 35 D HA 0.074 4.717 4.640 0.005 0.000 0.252 35 D C 1.095 177.343 176.300 -0.087 0.000 1.166 35 D CA -0.108 53.753 54.000 -0.232 0.000 0.879 35 D CB 0.773 41.141 40.800 -0.720 0.000 1.164 35 D HN 0.695 nan 8.370 nan 0.000 0.462 36 I N 0.571 121.144 120.570 0.005 0.000 3.428 36 I HA 0.068 4.241 4.170 0.005 0.000 0.286 36 I C 0.621 176.747 176.117 0.014 0.000 1.287 36 I CA 0.276 61.593 61.300 0.027 0.000 1.396 36 I CB -0.001 38.033 38.000 0.056 0.000 1.062 36 I HN 0.167 nan 8.210 nan 0.000 0.471 37 M N 4.198 123.795 119.600 -0.005 0.000 2.854 37 M HA 0.433 4.916 4.480 0.005 0.000 0.203 37 M C -2.599 173.711 176.300 0.017 0.000 1.069 37 M CA -1.534 53.776 55.300 0.015 0.000 0.803 37 M CB 0.595 33.215 32.600 0.035 0.000 1.380 37 M HN -0.091 nan 8.290 nan 0.000 0.494 38 P HA 0.053 nan 4.420 nan 0.000 0.268 38 P C -0.267 177.152 177.300 0.197 0.000 1.205 38 P CA 0.325 63.483 63.100 0.098 0.000 0.771 38 P CB 0.979 32.718 31.700 0.065 0.000 0.858 39 Q N 0.862 120.898 119.800 0.394 0.000 2.389 39 Q HA 0.225 4.568 4.340 0.005 0.000 0.204 39 Q C 0.499 176.523 176.000 0.040 0.000 0.944 39 Q CA 0.644 56.538 55.803 0.152 0.000 0.908 39 Q CB 0.253 29.040 28.738 0.082 0.000 1.002 39 Q HN 0.636 nan 8.270 nan 0.000 0.493 40 A N 0.394 123.230 122.820 0.027 0.000 2.612 40 A HA 0.539 4.861 4.320 0.005 0.000 0.293 40 A C -2.843 174.677 177.584 -0.105 0.000 1.075 40 A CA -1.513 50.490 52.037 -0.057 0.000 0.680 40 A CB 0.889 19.822 19.000 -0.113 0.000 1.279 40 A HN -0.186 nan 8.150 nan 0.000 0.411 41 P HA 0.362 nan 4.420 nan 0.000 0.264 41 P C 1.000 177.843 177.300 -0.761 0.000 1.193 41 P CA 2.114 65.047 63.100 -0.278 0.000 0.763 41 P CB 0.710 32.321 31.700 -0.149 0.000 0.810 42 G N 1.729 110.190 108.800 -0.566 0.000 2.175 42 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 42 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 42 G C 0.235 175.032 174.900 -0.172 0.000 0.982 42 G CA -0.033 44.724 45.100 -0.572 0.000 0.641 42 G HN 0.818 nan 8.290 nan 0.000 0.527 43 H N 1.492 120.439 119.070 -0.205 0.000 3.187 43 H HA 0.370 4.929 4.556 0.004 0.000 0.286 43 H C -0.126 175.155 175.328 -0.079 0.000 0.944 43 H CA 1.067 57.057 56.048 -0.098 0.000 1.429 43 H CB 0.312 30.047 29.762 -0.045 0.000 1.483 43 H HN 0.167 nan 8.280 nan 0.000 0.555 44 T N 6.597 121.272 114.554 0.202 0.000 2.863 44 T HA 0.380 4.733 4.350 0.005 0.000 0.285 44 T C -0.300 174.339 174.700 -0.102 0.000 1.009 44 T CA -0.798 61.290 62.100 -0.021 0.000 0.989 44 T CB 1.324 70.180 68.868 -0.019 0.000 1.004 44 T HN 0.434 nan 8.240 nan 0.000 0.455 45 L N 2.217 123.161 121.223 -0.465 0.000 2.334 45 L HA 0.758 5.101 4.340 0.005 0.000 0.276 45 L C -0.738 175.804 176.870 -0.547 0.000 1.014 45 L CA -1.137 53.337 54.840 -0.609 0.000 0.815 45 L CB 1.815 43.220 42.059 -1.091 0.000 1.268 45 L HN 0.305 nan 8.230 nan 0.000 0.428 46 V N 4.107 123.897 119.914 -0.206 0.000 2.487 46 V HA 0.526 4.649 4.120 0.005 0.000 0.298 46 V C -0.158 176.001 176.094 0.108 0.000 1.028 46 V CA -0.486 61.796 62.300 -0.030 0.000 0.860 46 V CB 1.940 33.773 31.823 0.017 0.000 0.991 46 V HN 0.609 nan 8.190 nan 0.000 0.427 47 I N 3.228 123.896 120.570 0.164 0.000 2.689 47 I HA 0.771 4.944 4.170 0.005 0.000 0.299 47 I C -2.753 173.523 176.117 0.265 0.000 1.059 47 I CA -2.671 58.801 61.300 0.287 0.000 1.055 47 I CB 2.810 40.989 38.000 0.298 0.000 1.243 47 I HN 0.351 nan 8.210 nan 0.000 0.425 48 P HA 0.231 nan 4.420 nan 0.000 0.277 48 P C -0.505 176.961 177.300 0.277 0.000 1.240 48 P CA -0.357 62.872 63.100 0.215 0.000 0.798 48 P CB 1.462 33.243 31.700 0.135 0.000 0.979 49 K N 0.674 121.169 120.400 0.159 0.000 2.167 49 K HA -0.042 4.281 4.320 0.005 0.000 0.203 49 K C 1.110 177.800 176.600 0.151 0.000 1.052 49 K CA 0.901 57.269 56.287 0.135 0.000 0.956 49 K CB 0.003 32.540 32.500 0.062 0.000 0.735 49 K HN 0.376 nan 8.250 nan 0.000 0.451 50 K N 1.558 122.016 120.400 0.097 0.000 2.349 50 K HA 0.074 4.397 4.320 0.005 0.000 0.288 50 K C -0.259 176.337 176.600 -0.005 0.000 1.058 50 K CA -0.292 56.014 56.287 0.032 0.000 0.953 50 K CB 0.905 33.396 32.500 -0.015 0.000 0.997 50 K HN 0.056 nan 8.250 nan 0.000 0.477 51 G N 2.284 111.039 108.800 -0.076 0.000 2.406 51 G HA2 0.245 4.207 3.960 0.005 0.000 0.251 51 G HA3 0.245 4.207 3.960 0.005 0.000 0.251 51 G C -0.656 173.896 174.900 -0.581 0.000 1.271 51 G CA -0.333 44.559 45.100 -0.347 0.000 0.859 51 G HN 0.674 nan 8.290 nan 0.000 0.540 52 S N 1.267 116.683 115.700 -0.474 0.000 2.607 52 S HA 0.445 4.918 4.470 0.005 0.000 0.273 52 S C 0.872 175.541 174.600 0.116 0.000 1.148 52 S CA -1.033 57.028 58.200 -0.231 0.000 0.833 52 S CB 1.984 65.106 63.200 -0.131 0.000 1.130 52 S HN 0.551 nan 8.310 nan 0.000 0.470 53 R N 1.067 121.734 120.500 0.280 0.000 2.096 53 R HA 0.036 4.379 4.340 0.005 0.000 0.235 53 R C 0.365 176.811 176.300 0.243 0.000 1.127 53 R CA 2.142 58.452 56.100 0.350 0.000 0.968 53 R CB -0.479 29.989 30.300 0.280 0.000 0.861 53 R HN 0.870 nan 8.270 nan 0.000 0.440 54 N N -2.693 116.085 118.700 0.129 0.000 3.593 54 N HA -0.046 4.697 4.740 0.005 0.000 0.357 54 N C 0.025 175.544 175.510 0.017 0.000 1.518 54 N CA -0.673 52.417 53.050 0.068 0.000 0.823 54 N CB -0.039 38.501 38.487 0.088 0.000 2.346 54 N HN -0.110 nan 8.380 nan 0.000 0.521 55 L N 0.085 121.302 121.223 -0.010 0.000 2.240 55 L HA 0.394 4.737 4.340 0.005 0.000 0.211 55 L C 1.602 178.480 176.870 0.013 0.000 1.106 55 L CA 1.045 55.883 54.840 -0.002 0.000 0.793 55 L CB -0.597 41.449 42.059 -0.022 0.000 0.927 55 L HN 0.587 nan 8.230 nan 0.000 0.446 56 L N -0.094 121.142 121.223 0.021 0.000 2.131 56 L HA -0.148 4.195 4.340 0.005 0.000 0.210 56 L C 1.587 178.466 176.870 0.016 0.000 1.092 56 L CA 1.388 56.241 54.840 0.023 0.000 0.759 56 L CB -0.697 41.382 42.059 0.032 0.000 0.903 56 L HN 0.448 nan 8.230 nan 0.000 0.435 57 D N -0.571 119.839 120.400 0.016 0.000 2.433 57 D HA 0.100 4.743 4.640 0.005 0.000 0.211 57 D C 0.772 177.058 176.300 -0.023 0.000 1.114 57 D CA -0.027 53.975 54.000 0.004 0.000 0.837 57 D CB 0.147 40.960 40.800 0.022 0.000 0.984 57 D HN 0.082 nan 8.370 nan 0.000 0.505 58 A N 0.752 123.556 122.820 -0.028 0.000 2.445 58 A HA 0.217 4.539 4.320 0.005 0.000 0.242 58 A C 0.042 177.585 177.584 -0.068 0.000 1.075 58 A CA -0.271 51.733 52.037 -0.055 0.000 0.777 58 A CB 0.208 19.184 19.000 -0.041 0.000 1.013 58 A HN 0.013 nan 8.150 nan 0.000 0.493 59 D N 1.750 122.097 120.400 -0.088 0.000 2.455 59 D HA 0.125 4.768 4.640 0.005 0.000 0.241 59 D C 1.330 177.532 176.300 -0.163 0.000 1.138 59 D CA 0.528 54.466 54.000 -0.103 0.000 0.877 59 D CB 0.889 41.629 40.800 -0.100 0.000 1.187 59 D HN 0.559 nan 8.370 nan 0.000 0.451 60 T N 1.753 116.198 114.554 -0.181 0.000 2.759 60 T HA -0.150 4.203 4.350 0.005 0.000 0.269 60 T C 1.497 175.781 174.700 -0.693 0.000 1.042 60 T CA 0.895 62.808 62.100 -0.312 0.000 1.140 60 T CB 0.139 68.901 68.868 -0.177 0.000 0.864 60 T HN 0.392 nan 8.240 nan 0.000 0.455 61 E N 0.914 120.819 120.200 -0.491 0.000 2.150 61 E HA -0.064 4.288 4.350 0.005 0.000 0.193 61 E C 2.409 178.755 176.600 -0.424 0.000 0.985 61 E CA 0.964 57.054 56.400 -0.516 0.000 0.814 61 E CB -0.491 29.127 29.700 -0.137 0.000 0.752 61 E HN 0.444 nan 8.360 nan 0.000 0.466 62 T N 1.743 116.130 114.554 -0.279 0.000 2.881 62 T HA -0.072 4.281 4.350 0.005 0.000 0.270 62 T C 1.957 176.557 174.700 -0.166 0.000 1.068 62 T CA 0.586 62.591 62.100 -0.157 0.000 1.131 62 T CB -0.083 68.726 68.868 -0.099 0.000 0.871 62 T HN 0.127 nan 8.240 nan 0.000 0.479 63 L N -0.160 120.873 121.223 -0.317 0.000 2.291 63 L HA 0.017 4.360 4.340 0.005 0.000 0.214 63 L C 2.025 178.883 176.870 -0.020 0.000 1.120 63 L CA 0.677 55.415 54.840 -0.170 0.000 0.799 63 L CB -0.539 41.417 42.059 -0.171 0.000 0.925 63 L HN 0.223 nan 8.230 nan 0.000 0.446 64 F N 0.624 120.571 119.950 -0.005 0.000 2.039 64 F HA -0.031 4.499 4.527 0.005 0.000 0.294 64 F C 0.091 175.877 175.800 -0.023 0.000 1.130 64 F CA 0.182 58.172 58.000 -0.017 0.000 1.189 64 F CB -2.804 36.192 39.000 -0.007 0.000 0.983 64 F HN 0.048 nan 8.300 nan 0.000 0.471 65 P HA -0.116 nan 4.420 nan 0.000 0.216 65 P C 2.100 179.433 177.300 0.055 0.000 1.150 65 P CA 1.396 64.556 63.100 0.100 0.000 0.837 65 P CB -0.149 31.603 31.700 0.087 0.000 0.786 66 V N 0.231 120.159 119.914 0.024 0.000 2.233 66 V HA -0.231 3.892 4.120 0.005 0.000 0.247 66 V C 2.584 178.576 176.094 -0.170 0.000 1.050 66 V CA 1.834 64.110 62.300 -0.041 0.000 1.010 66 V CB -1.137 30.675 31.823 -0.018 0.000 0.637 66 V HN -0.002 nan 8.190 nan 0.000 0.444 67 I N -0.163 120.303 120.570 -0.173 0.000 2.361 67 I HA -0.207 3.966 4.170 0.005 0.000 0.251 67 I C 2.420 178.450 176.117 -0.145 0.000 1.133 67 I CA 1.729 62.885 61.300 -0.239 0.000 1.413 67 I CB -0.464 37.456 38.000 -0.133 0.000 1.073 67 I HN 0.239 nan 8.210 nan 0.000 0.424 68 K N 0.402 120.765 120.400 -0.061 0.000 2.057 68 K HA -0.173 4.150 4.320 0.005 0.000 0.207 68 K C 2.106 178.656 176.600 -0.084 0.000 1.049 68 K CA 1.478 57.735 56.287 -0.050 0.000 0.931 68 K CB -0.245 32.255 32.500 0.001 0.000 0.714 68 K HN 0.373 nan 8.250 nan 0.000 0.440 69 A N 0.542 123.322 122.820 -0.067 0.000 1.930 69 A HA -0.083 4.240 4.320 0.005 0.000 0.217 69 A C 2.202 179.692 177.584 -0.156 0.000 1.175 69 A CA 1.470 53.446 52.037 -0.102 0.000 0.627 69 A CB -0.541 18.496 19.000 0.061 0.000 0.815 69 A HN 0.174 nan 8.150 nan 0.000 0.443 70 V N 0.153 119.959 119.914 -0.181 0.000 2.343 70 V HA -0.330 3.793 4.120 0.005 0.000 0.247 70 V C 2.720 178.723 176.094 -0.151 0.000 1.051 70 V CA 2.349 64.528 62.300 -0.201 0.000 1.036 70 V CB -0.824 30.776 31.823 -0.372 0.000 0.654 70 V HN 0.783 nan 8.190 nan 0.000 0.451 71 Q N 0.313 120.026 119.800 -0.144 0.000 2.050 71 Q HA -0.284 4.059 4.340 0.005 0.000 0.202 71 Q C 2.410 178.340 176.000 -0.116 0.000 0.980 71 Q CA 2.194 57.931 55.803 -0.109 0.000 0.840 71 Q CB -0.152 28.531 28.738 -0.092 0.000 0.898 71 Q HN 0.623 nan 8.270 nan 0.000 0.424 72 K N -0.128 120.179 120.400 -0.156 0.000 2.044 72 K HA -0.178 4.145 4.320 0.005 0.000 0.210 72 K C 1.996 178.482 176.600 -0.190 0.000 1.049 72 K CA 1.583 57.749 56.287 -0.201 0.000 0.927 72 K CB -0.057 32.243 32.500 -0.333 0.000 0.713 72 K HN 0.241 nan 8.250 nan 0.000 0.443 73 I N 1.145 121.601 120.570 -0.190 0.000 2.353 73 I HA -0.147 4.026 4.170 0.005 0.000 0.248 73 I C 2.497 178.575 176.117 -0.064 0.000 1.119 73 I CA 1.264 62.490 61.300 -0.123 0.000 1.417 73 I CB -1.682 36.259 38.000 -0.098 0.000 1.078 73 I HN 0.217 nan 8.210 nan 0.000 0.421 74 A N 1.267 124.047 122.820 -0.065 0.000 1.892 74 A HA -0.265 4.058 4.320 0.005 0.000 0.218 74 A C 2.390 179.959 177.584 -0.026 0.000 1.188 74 A CA 2.029 54.042 52.037 -0.039 0.000 0.631 74 A CB -0.607 18.367 19.000 -0.044 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.447 75 K N -0.602 119.773 120.400 -0.041 0.000 2.025 75 K HA -0.007 4.316 4.320 0.005 0.000 0.207 75 K C 2.376 178.967 176.600 -0.014 0.000 1.049 75 K CA 1.080 57.349 56.287 -0.030 0.000 0.933 75 K CB -0.337 32.137 32.500 -0.044 0.000 0.714 75 K HN 0.447 nan 8.250 nan 0.000 0.438 76 A N 1.118 123.923 122.820 -0.025 0.000 1.877 76 A HA -0.121 4.201 4.320 0.005 0.000 0.216 76 A C 2.403 180.016 177.584 0.049 0.000 1.186 76 A CA 1.405 53.438 52.037 -0.006 0.000 0.620 76 A CB -0.703 18.280 19.000 -0.028 0.000 0.822 76 A HN 0.066 nan 8.150 nan 0.000 0.443 77 V N 0.275 120.234 119.914 0.074 0.000 2.295 77 V HA -0.274 3.849 4.120 0.005 0.000 0.246 77 V C 2.556 178.769 176.094 0.198 0.000 1.049 77 V CA 2.406 64.811 62.300 0.174 0.000 1.024 77 V CB -0.644 31.238 31.823 0.097 0.000 0.648 77 V HN 0.697 nan 8.190 nan 0.000 0.447 78 K N 0.277 120.734 120.400 0.095 0.000 2.063 78 K HA -0.269 4.054 4.320 0.005 0.000 0.208 78 K C 2.309 178.957 176.600 0.080 0.000 1.048 78 K CA 2.048 58.383 56.287 0.080 0.000 0.928 78 K CB -0.173 32.348 32.500 0.034 0.000 0.713 78 K HN 0.388 nan 8.250 nan 0.000 0.442 79 K N -0.075 120.354 120.400 0.048 0.000 2.025 79 K HA -0.093 4.230 4.320 0.005 0.000 0.207 79 K C 2.019 178.618 176.600 -0.002 0.000 1.049 79 K CA 1.132 57.429 56.287 0.017 0.000 0.933 79 K CB -0.185 32.314 32.500 -0.002 0.000 0.714 79 K HN 0.215 nan 8.250 nan 0.000 0.438 80 A N 0.336 123.151 122.820 -0.009 0.000 1.908 80 A HA -0.127 4.196 4.320 0.005 0.000 0.218 80 A C 1.572 178.951 177.584 -0.341 0.000 1.181 80 A CA 1.366 53.300 52.037 -0.171 0.000 0.627 80 A CB -0.540 18.350 19.000 -0.182 0.000 0.818 80 A HN 0.390 nan 8.150 nan 0.000 0.445 81 F N -0.959 118.992 119.950 0.001 0.000 2.664 81 F HA 0.191 4.721 4.527 0.005 0.000 0.303 81 F C 0.541 176.341 175.800 0.001 0.000 1.092 81 F CA 0.004 58.006 58.000 0.003 0.000 1.305 81 F CB 0.414 39.418 39.000 0.006 0.000 1.054 81 F HN 0.107 nan 8.300 nan 0.000 0.565 82 Q N 0.226 120.091 119.800 0.107 0.000 2.435 82 Q HA -0.209 4.133 4.340 0.005 0.000 0.312 82 Q C 0.284 176.334 176.000 0.084 0.000 1.333 82 Q CA 0.752 56.597 55.803 0.069 0.000 0.883 82 Q CB -1.721 27.040 28.738 0.038 0.000 1.170 82 Q HN 0.441 nan 8.270 nan 0.000 0.443 83 A N 0.203 123.085 122.820 0.104 0.000 2.407 83 A HA 0.185 4.508 4.320 0.005 0.000 0.248 83 A C 1.080 178.687 177.584 0.037 0.000 1.082 83 A CA 0.025 52.104 52.037 0.070 0.000 0.785 83 A CB 0.394 19.430 19.000 0.059 0.000 1.020 83 A HN 0.220 nan 8.150 nan 0.000 0.489 84 D N 0.807 121.220 120.400 0.023 0.000 2.289 84 D HA 0.159 4.802 4.640 0.005 0.000 0.207 84 D C 0.874 177.178 176.300 0.006 0.000 0.966 84 D CA 1.635 55.642 54.000 0.013 0.000 0.868 84 D CB 0.352 41.158 40.800 0.009 0.000 0.943 84 D HN 0.690 nan 8.370 nan 0.000 0.514 85 G N -0.162 108.639 108.800 0.001 0.000 2.684 85 G HA2 0.541 4.503 3.960 0.005 0.000 0.290 85 G HA3 0.541 4.503 3.960 0.005 0.000 0.290 85 G C -1.517 173.375 174.900 -0.014 0.000 1.425 85 G CA -0.460 44.637 45.100 -0.006 0.000 0.822 85 G HN -0.092 nan 8.290 nan 0.000 0.482 86 I N 1.059 121.618 120.570 -0.017 0.000 2.499 86 I HA 0.363 4.536 4.170 0.005 0.000 0.288 86 I C -0.314 175.786 176.117 -0.029 0.000 1.048 86 I CA -0.514 60.770 61.300 -0.027 0.000 1.062 86 I CB 1.681 39.669 38.000 -0.020 0.000 1.238 86 I HN 0.324 nan 8.210 nan 0.000 0.426 87 T N 5.544 120.071 114.554 -0.045 0.000 2.767 87 T HA 0.529 4.882 4.350 0.005 0.000 0.288 87 T C 0.062 174.740 174.700 -0.037 0.000 0.963 87 T CA -0.411 61.664 62.100 -0.042 0.000 1.019 87 T CB 1.772 70.605 68.868 -0.060 0.000 0.923 87 T HN 0.235 nan 8.240 nan 0.000 0.468 88 V N 5.671 125.581 119.914 -0.007 0.000 2.417 88 V HA 0.545 4.668 4.120 0.005 0.000 0.291 88 V C -0.114 175.983 176.094 0.006 0.000 1.024 88 V CA -0.678 61.640 62.300 0.031 0.000 0.861 88 V CB 1.242 33.110 31.823 0.075 0.000 0.985 88 V HN 0.851 nan 8.190 nan 0.000 0.436 89 M N 4.637 124.203 119.600 -0.057 0.000 2.530 89 M HA 0.642 5.125 4.480 0.005 0.000 0.307 89 M C -1.074 174.943 176.300 -0.472 0.000 1.161 89 M CA -0.637 54.493 55.300 -0.283 0.000 0.903 89 M CB 2.549 34.840 32.600 -0.514 0.000 1.711 89 M HN 0.515 nan 8.290 nan 0.000 0.451 90 Q N 2.584 122.000 119.800 -0.639 0.000 2.268 90 Q HA 0.515 4.858 4.340 0.005 0.000 0.266 90 Q C -2.378 173.341 176.000 -0.469 0.000 1.006 90 Q CA -0.214 55.121 55.803 -0.779 0.000 0.824 90 Q CB 2.251 30.348 28.738 -1.067 0.000 1.306 90 Q HN 0.671 nan 8.270 nan 0.000 0.424 91 F N 2.256 122.053 119.950 -0.255 0.000 2.482 91 F HA 0.508 5.036 4.527 0.003 0.000 0.331 91 F C 0.393 176.113 175.800 -0.134 0.000 1.115 91 F CA -1.035 56.875 58.000 -0.150 0.000 0.955 91 F CB 1.517 40.462 39.000 -0.091 0.000 1.136 91 F HN 0.289 nan 8.300 nan 0.000 0.452 92 N N 4.302 123.085 118.700 0.139 0.000 2.483 92 N HA 0.318 5.061 4.740 0.005 0.000 0.267 92 N C -0.974 174.607 175.510 0.119 0.000 0.998 92 N CA -0.315 52.793 53.050 0.097 0.000 0.918 92 N CB 1.749 40.273 38.487 0.061 0.000 1.215 92 N HN 0.544 nan 8.380 nan 0.000 0.500 93 E N -0.173 120.142 120.200 0.192 0.000 8.839 93 E HA -0.166 4.187 4.350 0.005 0.000 0.490 93 E C 0.262 176.967 176.600 0.176 0.000 1.298 93 E CA 0.443 56.995 56.400 0.252 0.000 2.312 93 E CB -0.671 29.114 29.700 0.142 0.000 1.006 93 E HN 0.565 nan 8.360 nan 0.000 0.262 94 A N 0.774 123.722 122.820 0.214 0.000 1.940 94 A HA -0.060 4.263 4.320 0.005 0.000 0.219 94 A C 2.100 179.697 177.584 0.021 0.000 1.176 94 A CA 3.303 55.414 52.037 0.124 0.000 0.631 94 A CB -0.512 18.567 19.000 0.132 0.000 0.814 94 A HN 0.965 nan 8.150 nan 0.000 0.446 95 A N -1.218 121.611 122.820 0.016 0.000 2.121 95 A HA 0.062 4.385 4.320 0.005 0.000 0.218 95 A C 2.110 179.652 177.584 -0.070 0.000 1.154 95 A CA 1.645 53.668 52.037 -0.023 0.000 0.679 95 A CB -0.460 18.534 19.000 -0.009 0.000 0.795 95 A HN 0.562 nan 8.150 nan 0.000 0.458 96 S N -1.262 114.390 115.700 -0.080 0.000 2.582 96 S HA 0.245 4.718 4.470 0.005 0.000 0.234 96 S C 0.232 174.585 174.600 -0.413 0.000 0.961 96 S CA 0.158 58.245 58.200 -0.189 0.000 0.953 96 S CB -0.400 62.770 63.200 -0.050 0.000 0.800 96 S HN 0.464 nan 8.310 nan 0.000 0.471 97 Q N 0.990 120.633 119.800 -0.262 0.000 2.475 97 Q HA -0.213 4.130 4.340 0.005 0.000 0.280 97 Q C -0.072 175.843 176.000 -0.141 0.000 1.234 97 Q CA 0.908 56.563 55.803 -0.246 0.000 0.873 97 Q CB -2.143 26.385 28.738 -0.351 0.000 1.256 97 Q HN 0.774 nan 8.270 nan 0.000 0.475 98 Q N 0.216 119.983 119.800 -0.055 0.000 2.286 98 Q HA 0.204 4.547 4.340 0.005 0.000 0.267 98 Q C 0.950 176.806 176.000 -0.240 0.000 1.028 98 Q CA 0.916 56.697 55.803 -0.036 0.000 0.901 98 Q CB 0.661 29.342 28.738 -0.096 0.000 1.183 98 Q HN 0.455 nan 8.270 nan 0.000 0.392 99 T N -0.411 114.057 114.554 -0.143 0.000 3.023 99 T HA 0.193 4.546 4.350 0.005 0.000 0.249 99 T C 0.391 174.898 174.700 -0.320 0.000 1.050 99 T CA -0.062 61.933 62.100 -0.175 0.000 1.088 99 T CB 0.492 69.338 68.868 -0.036 0.000 0.946 99 T HN 0.282 nan 8.240 nan 0.000 0.480 100 V N 1.906 121.604 119.914 -0.359 0.000 2.444 100 V HA 0.387 4.510 4.120 0.005 0.000 0.294 100 V C -1.092 174.816 176.094 -0.311 0.000 1.022 100 V CA -1.124 60.912 62.300 -0.439 0.000 0.850 100 V CB 1.131 32.428 31.823 -0.878 0.000 0.992 100 V HN 0.342 nan 8.190 nan 0.000 0.426 101 Y N 3.855 124.151 120.300 -0.008 0.000 2.960 101 Y HA 0.381 4.933 4.550 0.004 0.000 0.393 101 Y C 0.451 176.457 175.900 0.177 0.000 1.118 101 Y CA -0.129 58.015 58.100 0.074 0.000 1.850 101 Y CB -0.388 38.071 38.460 -0.003 0.000 1.827 101 Y HN 0.742 nan 8.280 nan 0.000 0.463 102 H N -0.230 119.006 119.070 0.277 0.000 2.759 102 H HA 0.381 4.941 4.556 0.006 0.000 0.354 102 H C -1.068 174.550 175.328 0.482 0.000 1.074 102 H CA -1.325 54.987 56.048 0.441 0.000 1.226 102 H CB 1.133 31.178 29.762 0.471 0.000 1.648 102 H HN 0.197 nan 8.280 nan 0.000 0.529 103 L N 6.716 128.016 121.223 0.128 0.000 2.601 103 L HA 0.122 4.465 4.340 0.005 0.000 0.277 103 L C -0.708 176.397 176.870 0.393 0.000 1.219 103 L CA 0.800 55.731 54.840 0.150 0.000 0.915 103 L CB -0.433 41.644 42.059 0.030 0.000 1.160 103 L HN 0.794 nan 8.230 nan 0.000 0.494 104 H N 3.211 122.356 119.070 0.124 0.000 2.996 104 H HA 0.376 4.936 4.556 0.006 0.000 0.368 104 H C -1.685 173.565 175.328 -0.130 0.000 1.185 104 H CA -1.013 55.103 56.048 0.113 0.000 1.160 104 H CB 0.320 30.193 29.762 0.184 0.000 1.820 104 H HN 0.471 nan 8.280 nan 0.000 0.547 105 F N 2.015 121.913 119.950 -0.087 0.000 2.436 105 F HA 0.281 4.811 4.527 0.005 0.000 0.340 105 F C 0.860 176.562 175.800 -0.163 0.000 1.113 105 F CA -0.638 57.274 58.000 -0.147 0.000 1.022 105 F CB 1.267 40.217 39.000 -0.083 0.000 1.128 105 F HN 0.415 nan 8.300 nan 0.000 0.466 106 H N 4.295 123.376 119.070 0.019 0.000 2.548 106 H HA 0.409 4.968 4.556 0.004 0.000 0.331 106 H C -0.669 174.661 175.328 0.003 0.000 1.093 106 H CA -0.131 55.947 56.048 0.050 0.000 1.367 106 H CB 1.721 31.466 29.762 -0.029 0.000 1.455 106 H HN 0.414 nan 8.280 nan 0.000 0.519 107 I N 4.853 125.486 120.570 0.106 0.000 2.448 107 I HA 0.216 4.389 4.170 0.005 0.000 0.281 107 I C -0.265 175.809 176.117 -0.071 0.000 1.027 107 I CA 0.076 61.383 61.300 0.013 0.000 1.111 107 I CB 1.027 39.031 38.000 0.007 0.000 1.236 107 I HN 0.337 nan 8.210 nan 0.000 0.452 108 I N 8.539 129.018 120.570 -0.153 0.000 2.410 108 I HA 0.398 4.571 4.170 0.005 0.000 0.286 108 I C -2.298 173.726 176.117 -0.154 0.000 1.009 108 I CA -1.922 59.225 61.300 -0.255 0.000 1.111 108 I CB 1.901 39.672 38.000 -0.382 0.000 1.262 108 I HN 0.283 nan 8.210 nan 0.000 0.443 109 P HA 0.251 nan 4.420 nan 0.000 0.275 109 P C -0.919 176.326 177.300 -0.092 0.000 1.228 109 P CA -0.398 62.639 63.100 -0.104 0.000 0.786 109 P CB 1.043 32.661 31.700 -0.136 0.000 0.927 110 R N 2.335 122.803 120.500 -0.053 0.000 2.854 110 R HA 0.662 5.005 4.340 0.005 0.000 0.271 110 R C -0.044 176.245 176.300 -0.018 0.000 0.994 110 R CA -0.992 55.084 56.100 -0.040 0.000 0.945 110 R CB 1.503 31.781 30.300 -0.036 0.000 1.194 110 R HN 0.517 nan 8.270 nan 0.000 0.476 111 M N 1.326 120.918 119.600 -0.013 0.000 2.393 111 M HA 0.264 4.747 4.480 0.005 0.000 0.316 111 M C 0.187 176.487 176.300 -0.000 0.000 1.087 111 M CA -1.123 54.178 55.300 0.001 0.000 0.937 111 M CB 1.477 34.081 32.600 0.006 0.000 1.668 111 M HN 0.745 nan 8.290 nan 0.000 0.438 112 E N 0.731 120.933 120.200 0.003 0.000 2.558 112 E HA 0.403 4.755 4.350 0.005 0.000 0.255 112 E C 1.269 177.870 176.600 0.002 0.000 0.968 112 E CA 0.707 57.109 56.400 0.002 0.000 0.939 112 E CB -0.607 29.096 29.700 0.004 0.000 0.921 112 E HN 1.067 nan 8.360 nan 0.000 0.477 113 G N 1.525 110.325 108.800 0.000 0.000 2.304 113 G HA2 -0.244 3.719 3.960 0.005 0.000 0.252 113 G HA3 -0.244 3.719 3.960 0.005 0.000 0.252 113 G C 0.602 175.502 174.900 -0.001 0.000 1.014 113 G CA 0.400 45.500 45.100 0.000 0.000 0.619 113 G HN 0.727 nan 8.290 nan 0.000 0.525 124 T N 6.985 121.555 114.554 0.027 0.000 2.867 124 T HA 0.146 4.499 4.350 0.005 0.000 0.297 124 T C -2.369 172.349 174.700 0.030 0.000 0.989 124 T CA -0.493 61.625 62.100 0.029 0.000 1.159 124 T CB 0.118 69.005 68.868 0.032 0.000 0.928 124 T HN 0.196 nan 8.240 nan 0.000 0.538 125 P HA 0.041 nan 4.420 nan 0.000 0.264 125 P C 1.038 178.357 177.300 0.032 0.000 1.183 125 P CA 0.126 63.243 63.100 0.027 0.000 0.763 125 P CB 0.334 32.049 31.700 0.026 0.000 0.807 126 T N 1.487 116.059 114.554 0.029 0.000 2.803 126 T HA -0.165 4.187 4.350 0.005 0.000 0.269 126 T C 1.472 176.193 174.700 0.035 0.000 1.052 126 T CA 1.389 63.508 62.100 0.032 0.000 1.136 126 T CB -0.325 68.558 68.868 0.025 0.000 0.864 126 T HN 0.588 nan 8.240 nan 0.000 0.467 127 E N 1.377 121.595 120.200 0.030 0.000 2.153 127 E HA -0.075 4.278 4.350 0.005 0.000 0.194 127 E C 2.145 178.769 176.600 0.040 0.000 0.988 127 E CA 0.866 57.284 56.400 0.031 0.000 0.811 127 E CB -0.652 29.063 29.700 0.025 0.000 0.746 127 E HN 0.505 nan 8.360 nan 0.000 0.466 128 I N 1.097 121.694 120.570 0.044 0.000 2.252 128 I HA -0.221 3.952 4.170 0.005 0.000 0.245 128 I C 2.657 178.817 176.117 0.072 0.000 1.102 128 I CA 0.824 62.158 61.300 0.057 0.000 1.385 128 I CB -0.288 37.744 38.000 0.054 0.000 1.064 128 I HN 0.008 nan 8.210 nan 0.000 0.414 129 L N 0.384 121.646 121.223 0.065 0.000 2.083 129 L HA -0.216 4.127 4.340 0.005 0.000 0.209 129 L C 2.620 179.539 176.870 0.082 0.000 1.083 129 L CA 1.265 56.150 54.840 0.075 0.000 0.752 129 L CB -0.587 41.510 42.059 0.064 0.000 0.899 129 L HN 0.251 nan 8.230 nan 0.000 0.433 130 E N 0.687 120.926 120.200 0.064 0.000 2.072 130 E HA -0.238 4.115 4.350 0.005 0.000 0.191 130 E C 2.028 178.662 176.600 0.057 0.000 0.985 130 E CA 1.406 57.840 56.400 0.057 0.000 0.801 130 E CB -0.033 29.691 29.700 0.041 0.000 0.750 130 E HN 0.341 nan 8.360 nan 0.000 0.452 131 E N -0.427 119.806 120.200 0.056 0.000 2.077 131 E HA -0.175 4.178 4.350 0.005 0.000 0.193 131 E C 1.663 178.298 176.600 0.059 0.000 0.989 131 E CA 1.066 57.493 56.400 0.045 0.000 0.800 131 E CB -0.060 29.665 29.700 0.041 0.000 0.746 131 E HN 0.255 nan 8.360 nan 0.000 0.452 132 N N 0.672 119.445 118.700 0.121 0.000 2.120 132 N HA -0.157 4.585 4.740 0.005 0.000 0.188 132 N C 1.641 177.263 175.510 0.188 0.000 1.024 132 N CA 1.309 54.498 53.050 0.232 0.000 0.852 132 N CB -0.527 38.175 38.487 0.358 0.000 1.003 132 N HN 0.161 nan 8.380 nan 0.000 0.424 133 A N 1.435 124.337 122.820 0.136 0.000 1.940 133 A HA -0.173 4.150 4.320 0.005 0.000 0.219 133 A C 2.118 179.742 177.584 0.068 0.000 1.176 133 A CA 1.445 53.547 52.037 0.108 0.000 0.631 133 A CB -0.418 18.637 19.000 0.092 0.000 0.814 133 A HN 0.261 nan 8.150 nan 0.000 0.446 134 K N -0.136 120.288 120.400 0.040 0.000 2.032 134 K HA -0.187 4.136 4.320 0.005 0.000 0.209 134 K C 2.079 178.667 176.600 -0.019 0.000 1.048 134 K CA 1.846 58.140 56.287 0.012 0.000 0.927 134 K CB -0.216 32.285 32.500 0.002 0.000 0.712 134 K HN 0.492 nan 8.250 nan 0.000 0.441 135 K N 0.656 121.019 120.400 -0.062 0.000 2.032 135 K HA -0.135 4.187 4.320 0.005 0.000 0.209 135 K C 2.133 178.674 176.600 -0.098 0.000 1.048 135 K CA 1.484 57.679 56.287 -0.153 0.000 0.927 135 K CB -0.226 32.045 32.500 -0.383 0.000 0.712 135 K HN 0.111 nan 8.250 nan 0.000 0.441 136 I N 0.910 121.472 120.570 -0.013 0.000 2.252 136 I HA -0.250 3.923 4.170 0.005 0.000 0.245 136 I C 2.408 178.543 176.117 0.031 0.000 1.102 136 I CA 1.192 62.521 61.300 0.048 0.000 1.385 136 I CB -0.237 37.842 38.000 0.131 0.000 1.064 136 I HN 0.115 nan 8.210 nan 0.000 0.414 137 R N 0.873 121.396 120.500 0.040 0.000 2.105 137 R HA -0.150 4.192 4.340 0.005 0.000 0.239 137 R C 2.386 178.699 176.300 0.022 0.000 1.135 137 R CA 1.541 57.669 56.100 0.046 0.000 0.967 137 R CB -0.541 29.789 30.300 0.049 0.000 0.861 137 R HN 0.378 nan 8.270 nan 0.000 0.442 138 A N 1.019 123.838 122.820 -0.001 0.000 2.015 138 A HA 0.002 4.325 4.320 0.005 0.000 0.219 138 A C 2.187 179.761 177.584 -0.018 0.000 1.163 138 A CA 1.436 53.465 52.037 -0.013 0.000 0.646 138 A CB -0.263 18.719 19.000 -0.031 0.000 0.806 138 A HN 0.378 nan 8.150 nan 0.000 0.448 139 A N -0.793 122.014 122.820 -0.021 0.000 2.169 139 A HA 0.433 4.756 4.320 0.005 0.000 0.212 139 A C 1.097 178.670 177.584 -0.017 0.000 1.153 139 A CA -0.144 51.880 52.037 -0.022 0.000 0.756 139 A CB -0.321 18.664 19.000 -0.025 0.000 0.813 139 A HN 0.442 nan 8.150 nan 0.000 0.471 140 L N 0.000 121.217 121.223 -0.009 0.000 2.949 140 L HA 0.000 4.343 4.340 0.005 0.000 0.249 140 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 140 L CB 0.000 42.062 42.059 0.005 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502