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 3i1r_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 K N 0.859 121.285 120.400 0.042 0.000 4.501 2 K HA 0.650 4.970 4.320 -0.000 0.000 0.199 2 K C 0.811 177.442 176.600 0.052 0.000 1.152 2 K CA 0.297 56.610 56.287 0.042 0.000 1.896 2 K CB 0.105 32.629 32.500 0.041 0.000 2.663 2 K HN 0.413 nan 8.250 nan 0.000 0.544 3 K N -0.982 119.461 120.400 0.070 0.000 1.694 3 K HA 0.394 4.714 4.320 -0.000 0.000 0.294 3 K C -0.997 175.701 176.600 0.163 0.000 0.847 3 K CA -0.367 55.979 56.287 0.097 0.000 0.439 3 K CB 0.218 32.752 32.500 0.057 0.000 3.046 3 K HN 0.012 nan 8.250 nan 0.000 1.079 4 V N 3.064 123.033 119.914 0.092 0.000 2.508 4 V HA 0.189 4.309 4.120 -0.000 0.000 0.281 4 V C 1.167 177.176 176.094 -0.142 0.000 1.041 4 V CA 0.690 62.971 62.300 -0.032 0.000 1.016 4 V CB 1.159 32.931 31.823 -0.085 0.000 0.984 4 V HN 0.692 nan 8.190 nan 0.000 0.478 5 Q N 4.058 123.689 119.800 -0.280 0.000 2.546 5 Q HA 0.591 4.931 4.340 -0.000 0.000 0.226 5 Q C 0.103 175.905 176.000 -0.331 0.000 0.769 5 Q CA 0.684 56.332 55.803 -0.259 0.000 0.954 5 Q CB 1.375 29.979 28.738 -0.222 0.000 1.319 5 Q HN 0.867 nan 8.270 nan 0.000 0.534 6 A N 0.191 122.736 122.820 -0.458 0.000 2.573 6 A HA 0.523 4.843 4.320 -0.000 0.000 0.312 6 A C -2.000 175.419 177.584 -0.275 0.000 1.041 6 A CA -0.274 51.538 52.037 -0.375 0.000 0.880 6 A CB 0.106 19.010 19.000 -0.160 0.000 1.249 6 A HN 0.508 nan 8.150 nan 0.000 0.385 7 Y N -1.264 119.038 120.300 0.004 0.000 2.673 7 Y HA 0.620 5.170 4.550 -0.000 0.000 0.357 7 Y C -0.622 175.290 175.900 0.020 0.000 1.211 7 Y CA -0.837 57.282 58.100 0.031 0.000 1.307 7 Y CB -0.232 38.261 38.460 0.055 0.000 1.384 7 Y HN 1.972 nan 8.280 nan 0.000 0.499 8 V N -0.943 119.127 119.914 0.261 0.000 3.089 8 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 8 V C -1.613 174.560 176.094 0.132 0.000 1.433 8 V CA -1.153 61.246 62.300 0.166 0.000 1.025 8 V CB 2.380 34.247 31.823 0.073 0.000 1.077 8 V HN 1.231 nan 8.190 nan 0.000 0.478 9 K N 1.593 122.040 120.400 0.078 0.000 2.731 9 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 9 K C -1.910 174.698 176.600 0.013 0.000 1.032 9 K CA -0.590 55.730 56.287 0.055 0.000 0.983 9 K CB 1.327 33.858 32.500 0.053 0.000 1.248 9 K HN 0.943 nan 8.250 nan 0.000 0.484 10 L N 0.080 121.291 121.223 -0.020 0.000 2.534 10 L HA 0.450 4.790 4.340 -0.000 0.000 0.259 10 L C -1.027 175.767 176.870 -0.127 0.000 1.108 10 L CA -0.425 54.377 54.840 -0.063 0.000 0.905 10 L CB 0.947 42.966 42.059 -0.066 0.000 1.138 10 L HN 0.764 nan 8.230 nan 0.000 0.475 11 Q N 1.368 121.103 119.800 -0.107 0.000 2.832 11 Q HA 0.879 5.219 4.340 -0.000 0.000 0.331 11 Q C -0.091 175.856 176.000 -0.088 0.000 0.833 11 Q CA -0.236 55.480 55.803 -0.146 0.000 0.794 11 Q CB 1.804 30.426 28.738 -0.194 0.000 1.387 11 Q HN 0.214 nan 8.270 nan 0.000 0.508 12 V N -4.570 115.293 119.914 -0.084 0.000 3.658 12 V HA 0.933 5.053 4.120 -0.000 0.000 0.197 12 V C 0.287 176.372 176.094 -0.014 0.000 1.295 12 V CA 0.399 62.673 62.300 -0.043 0.000 1.298 12 V CB 0.008 31.804 31.823 -0.045 0.000 1.347 12 V HN 1.069 nan 8.190 nan 0.000 0.548 13 A N -0.698 122.116 122.820 -0.010 0.000 2.515 13 A HA 0.903 5.223 4.320 -0.000 0.000 0.298 13 A C 0.575 178.206 177.584 0.077 0.000 1.059 13 A CA 0.068 52.126 52.037 0.036 0.000 0.698 13 A CB 1.666 20.684 19.000 0.030 0.000 1.289 13 A HN 1.204 nan 8.150 nan 0.000 0.404 14 A N 0.995 123.915 122.820 0.167 0.000 2.119 14 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 14 A C 1.976 179.703 177.584 0.237 0.000 1.153 14 A CA 2.044 54.285 52.037 0.340 0.000 0.692 14 A CB -0.808 18.404 19.000 0.354 0.000 0.799 14 A HN 1.655 nan 8.150 nan 0.000 0.458 15 G N 0.056 108.932 108.800 0.127 0.000 2.446 15 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 15 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 15 G C 1.011 175.962 174.900 0.085 0.000 1.168 15 G CA 0.906 46.059 45.100 0.089 0.000 0.771 15 G HN 0.519 nan 8.290 nan 0.000 0.551 16 M N 1.866 121.503 119.600 0.063 0.000 3.428 16 M HA 0.521 5.001 4.480 -0.000 0.000 0.229 16 M C 0.370 176.682 176.300 0.020 0.000 1.299 16 M CA -0.654 54.667 55.300 0.035 0.000 1.405 16 M CB 1.229 33.832 32.600 0.004 0.000 1.119 16 M HN 0.139 nan 8.290 nan 0.000 0.613 17 A N 1.379 124.253 122.820 0.090 0.000 2.520 17 A HA 0.109 4.429 4.320 -0.000 0.000 0.235 17 A C 0.895 178.452 177.584 -0.045 0.000 1.065 17 A CA 0.002 52.077 52.037 0.063 0.000 0.764 17 A CB -0.059 19.153 19.000 0.354 0.000 1.002 17 A HN 0.840 nan 8.150 nan 0.000 0.502 18 N N -0.467 118.114 118.700 -0.199 0.000 2.688 18 N HA -0.111 4.629 4.740 -0.000 0.000 0.258 18 N C -2.119 173.322 175.510 -0.115 0.000 1.016 18 N CA 0.985 53.931 53.050 -0.174 0.000 0.747 18 N CB -0.929 37.542 38.487 -0.027 0.000 0.895 18 N HN 0.626 nan 8.380 nan 0.000 0.543 19 P HA 0.182 nan 4.420 nan 0.000 0.275 19 P C 0.306 177.550 177.300 -0.094 0.000 1.266 19 P CA -0.345 62.697 63.100 -0.097 0.000 0.793 19 P CB 1.489 33.128 31.700 -0.103 0.000 1.074 20 S N -0.542 115.119 115.700 -0.065 0.000 3.039 20 S HA 0.195 4.665 4.470 -0.000 0.000 0.251 20 S C -1.185 173.383 174.600 -0.052 0.000 1.064 20 S CA 0.016 58.183 58.200 -0.056 0.000 0.822 20 S CB -1.442 61.738 63.200 -0.034 0.000 0.802 20 S HN 0.214 nan 8.310 nan 0.000 0.519 21 P HA 0.049 nan 4.420 nan 0.000 0.216 21 P C -1.569 175.703 177.300 -0.046 0.000 1.153 21 P CA 1.514 64.591 63.100 -0.038 0.000 0.848 21 P CB -0.917 30.765 31.700 -0.030 0.000 0.787 22 P HA -0.057 nan 4.420 nan 0.000 0.223 22 P C 1.078 178.332 177.300 -0.077 0.000 1.151 22 P CA 1.028 64.091 63.100 -0.062 0.000 0.787 22 P CB -0.054 31.605 31.700 -0.067 0.000 0.788 23 V N -6.096 113.763 119.914 -0.091 0.000 4.478 23 V HA 0.615 4.735 4.120 -0.000 0.000 0.161 23 V C 1.614 177.654 176.094 -0.090 0.000 1.207 23 V CA 0.391 62.627 62.300 -0.107 0.000 1.271 23 V CB -0.899 30.826 31.823 -0.164 0.000 1.593 23 V HN 0.211 nan 8.190 nan 0.000 0.573 24 G N 1.575 110.318 108.800 -0.096 0.000 2.601 24 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.306 24 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.306 24 G C -0.932 173.931 174.900 -0.062 0.000 1.172 24 G CA 0.887 45.946 45.100 -0.069 0.000 0.966 24 G HN 0.552 nan 8.290 nan 0.000 0.542 25 P HA 0.167 nan 4.420 nan 0.000 0.217 25 P C 2.026 179.294 177.300 -0.053 0.000 1.150 25 P CA 2.869 65.944 63.100 -0.042 0.000 0.832 25 P CB -0.286 31.394 31.700 -0.034 0.000 0.787 26 A N -0.301 122.483 122.820 -0.059 0.000 2.119 26 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 26 A C 1.844 179.381 177.584 -0.078 0.000 1.152 26 A CA 0.955 52.956 52.037 -0.062 0.000 0.708 26 A CB -1.414 17.552 19.000 -0.056 0.000 0.805 26 A HN 0.256 nan 8.150 nan 0.000 0.460 27 L N -3.284 117.879 121.223 -0.101 0.000 2.395 27 L HA 0.389 4.729 4.340 -0.000 0.000 0.218 27 L C 0.854 177.670 176.870 -0.090 0.000 1.130 27 L CA 1.180 55.935 54.840 -0.141 0.000 0.826 27 L CB -0.351 41.562 42.059 -0.242 0.000 0.941 27 L HN 0.162 nan 8.230 nan 0.000 0.451 28 G N 0.257 109.008 108.800 -0.082 0.000 3.148 28 G HA2 0.347 4.307 3.960 -0.000 0.000 0.300 28 G HA3 0.347 4.307 3.960 -0.000 0.000 0.300 28 G C -1.264 173.572 174.900 -0.106 0.000 2.403 28 G CA -0.378 44.652 45.100 -0.117 0.000 0.763 28 G HN 0.155 nan 8.290 nan 0.000 0.371 29 Q N 1.638 121.379 119.800 -0.098 0.000 3.244 29 Q HA 0.342 4.682 4.340 -0.000 0.000 0.249 29 Q C 0.302 176.257 176.000 -0.074 0.000 0.951 29 Q CA -0.579 55.179 55.803 -0.074 0.000 0.740 29 Q CB 0.383 29.089 28.738 -0.053 0.000 1.334 29 Q HN 0.633 nan 8.270 nan 0.000 0.448 30 Q N 0.584 120.332 119.800 -0.087 0.000 1.480 30 Q HA 0.149 4.489 4.340 -0.000 0.000 0.150 30 Q C 0.343 176.304 176.000 -0.065 0.000 0.685 30 Q CA 0.774 56.532 55.803 -0.075 0.000 0.680 30 Q CB 0.365 29.050 28.738 -0.088 0.000 1.161 30 Q HN 0.581 nan 8.270 nan 0.000 0.352 31 G N 0.477 109.228 108.800 -0.082 0.000 3.216 31 G HA2 0.121 4.081 3.960 -0.000 0.000 0.221 31 G HA3 0.121 4.081 3.960 -0.000 0.000 0.221 31 G C -0.738 174.106 174.900 -0.094 0.000 0.949 31 G CA 0.120 45.197 45.100 -0.038 0.000 0.952 31 G HN 0.092 nan 8.290 nan 0.000 0.657 32 V N 1.893 121.653 119.914 -0.257 0.000 2.384 32 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 32 V C -0.157 175.839 176.094 -0.163 0.000 1.020 32 V CA -1.188 60.784 62.300 -0.546 0.000 0.850 32 V CB 1.643 32.889 31.823 -0.962 0.000 0.987 32 V HN 0.313 nan 8.190 nan 0.000 0.436 33 N N 5.110 123.845 118.700 0.059 0.000 2.411 33 N HA 0.120 4.860 4.740 -0.000 0.000 0.259 33 N C 0.982 176.584 175.510 0.154 0.000 1.103 33 N CA -0.443 52.679 53.050 0.120 0.000 0.954 33 N CB 1.162 39.750 38.487 0.168 0.000 1.085 33 N HN 0.497 nan 8.380 nan 0.000 0.485 34 I N 2.824 123.446 120.570 0.088 0.000 2.800 34 I HA -0.202 3.968 4.170 -0.000 0.000 0.266 34 I C 1.730 177.915 176.117 0.112 0.000 1.249 34 I CA 0.894 62.244 61.300 0.083 0.000 1.458 34 I CB -0.657 37.358 38.000 0.024 0.000 1.093 34 I HN 0.634 nan 8.210 nan 0.000 0.466 35 M N -0.544 119.132 119.600 0.128 0.000 2.491 35 M HA 0.065 4.545 4.480 -0.000 0.000 0.259 35 M C 1.675 178.076 176.300 0.167 0.000 1.163 35 M CA 0.751 56.124 55.300 0.121 0.000 1.109 35 M CB 0.014 32.665 32.600 0.085 0.000 1.353 35 M HN 0.043 nan 8.290 nan 0.000 0.500 36 E N -0.434 119.894 120.200 0.212 0.000 2.481 36 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 36 E C 0.453 177.230 176.600 0.295 0.000 1.047 36 E CA 0.274 56.806 56.400 0.219 0.000 0.867 36 E CB -0.002 29.823 29.700 0.209 0.000 0.858 36 E HN 0.266 nan 8.360 nan 0.000 0.513 37 F N 0.542 120.626 119.950 0.223 0.000 2.695 37 F HA 0.001 4.528 4.527 -0.000 0.000 0.301 37 F C 1.338 177.209 175.800 0.119 0.000 1.182 37 F CA -0.174 57.935 58.000 0.182 0.000 1.412 37 F CB -0.493 38.551 39.000 0.074 0.000 1.056 37 F HN 0.065 nan 8.300 nan 0.000 0.522 38 C N -2.221 117.306 119.300 0.380 0.000 3.512 38 C HA 0.435 4.895 4.460 -0.000 0.000 0.276 38 C C 1.578 176.739 174.990 0.286 0.000 1.592 38 C CA -0.360 58.847 59.018 0.316 0.000 1.803 38 C CB -0.697 27.160 27.740 0.195 0.000 2.996 38 C HN 0.243 nan 8.230 nan 0.000 0.590 39 K N 2.222 122.788 120.400 0.276 0.000 2.274 39 K HA 0.550 4.870 4.320 -0.000 0.000 0.219 39 K C 2.168 178.876 176.600 0.180 0.000 1.058 39 K CA 1.614 58.010 56.287 0.181 0.000 0.920 39 K CB -0.737 31.829 32.500 0.110 0.000 1.124 39 K HN 0.199 nan 8.250 nan 0.000 0.464 40 A N 0.339 123.271 122.820 0.187 0.000 1.972 40 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 40 A C 2.166 179.838 177.584 0.146 0.000 1.169 40 A CA 1.433 53.491 52.037 0.035 0.000 0.635 40 A CB -0.849 18.016 19.000 -0.225 0.000 0.810 40 A HN 0.443 nan 8.150 nan 0.000 0.446 41 F N 1.591 121.841 119.950 0.500 0.000 2.031 41 F HA -0.160 4.367 4.527 -0.000 0.000 0.295 41 F C 1.724 177.668 175.800 0.240 0.000 1.133 41 F CA 2.079 60.402 58.000 0.538 0.000 1.188 41 F CB -0.309 39.087 39.000 0.660 0.000 0.974 41 F HN 0.199 nan 8.300 nan 0.000 0.473 42 N N 0.802 119.633 118.700 0.218 0.000 2.609 42 N HA -0.034 4.706 4.740 -0.000 0.000 0.190 42 N C 1.614 177.110 175.510 -0.024 0.000 1.157 42 N CA 0.843 53.904 53.050 0.018 0.000 0.918 42 N CB -0.446 38.143 38.487 0.170 0.000 0.978 42 N HN 0.448 nan 8.380 nan 0.000 0.448 43 A N -0.073 122.740 122.820 -0.011 0.000 2.119 43 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 43 A C 1.980 179.511 177.584 -0.088 0.000 1.153 43 A CA 1.266 53.278 52.037 -0.042 0.000 0.692 43 A CB 0.128 19.100 19.000 -0.047 0.000 0.799 43 A HN 0.049 nan 8.150 nan 0.000 0.458 44 K N -2.662 117.654 120.400 -0.140 0.000 2.585 44 K HA 0.190 4.510 4.320 -0.000 0.000 0.210 44 K C 1.181 177.654 176.600 -0.212 0.000 1.294 44 K CA 0.823 57.019 56.287 -0.152 0.000 1.025 44 K CB 0.088 32.501 32.500 -0.146 0.000 1.076 44 K HN 0.211 nan 8.250 nan 0.000 0.613 45 T N 0.254 114.613 114.554 -0.326 0.000 2.866 45 T HA -0.017 4.333 4.350 -0.000 0.000 0.250 45 T C 0.681 175.265 174.700 -0.192 0.000 1.033 45 T CA 1.337 63.187 62.100 -0.417 0.000 1.145 45 T CB -0.058 68.257 68.868 -0.922 0.000 0.866 45 T HN 0.102 nan 8.240 nan 0.000 0.434 46 D N 0.994 121.318 120.400 -0.126 0.000 2.269 46 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 46 D C 2.198 178.467 176.300 -0.050 0.000 0.963 46 D CA 0.471 54.438 54.000 -0.054 0.000 0.864 46 D CB -0.365 40.423 40.800 -0.020 0.000 0.936 46 D HN 0.194 nan 8.370 nan 0.000 0.505 47 S N -0.222 115.438 115.700 -0.067 0.000 2.365 47 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 47 S C 1.835 176.407 174.600 -0.046 0.000 1.039 47 S CA 1.486 59.654 58.200 -0.054 0.000 1.033 47 S CB -0.140 63.021 63.200 -0.065 0.000 0.887 47 S HN 0.401 nan 8.310 nan 0.000 0.447 48 I N -2.264 118.273 120.570 -0.055 0.000 2.731 48 I HA 0.436 4.606 4.170 -0.000 0.000 0.235 48 I C 0.644 176.744 176.117 -0.030 0.000 1.064 48 I CA 0.131 61.407 61.300 -0.040 0.000 1.439 48 I CB -0.203 37.773 38.000 -0.041 0.000 1.255 48 I HN 0.205 nan 8.210 nan 0.000 0.446 49 E N 0.935 121.115 120.200 -0.033 0.000 2.403 49 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 49 E C -1.882 174.713 176.600 -0.007 0.000 1.101 49 E CA -0.622 55.770 56.400 -0.014 0.000 0.856 49 E CB 2.344 32.041 29.700 -0.005 0.000 1.303 49 E HN 0.146 nan 8.360 nan 0.000 0.441 50 K N -0.029 120.379 120.400 0.014 0.000 2.345 50 K HA 0.748 5.068 4.320 -0.000 0.000 0.255 50 K C 0.160 176.787 176.600 0.046 0.000 0.934 50 K CA 0.277 56.589 56.287 0.042 0.000 0.801 50 K CB 1.864 34.398 32.500 0.057 0.000 1.137 50 K HN 0.652 nan 8.250 nan 0.000 0.424 51 G N 1.414 110.251 108.800 0.061 0.000 4.373 51 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.195 51 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.195 51 G C -1.091 173.840 174.900 0.053 0.000 1.377 51 G CA -0.744 44.385 45.100 0.049 0.000 0.858 51 G HN 0.290 nan 8.290 nan 0.000 0.307 52 L N 3.857 125.111 121.223 0.052 0.000 2.410 52 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 52 L C -2.050 174.865 176.870 0.075 0.000 1.144 52 L CA -1.188 53.683 54.840 0.052 0.000 0.863 52 L CB 0.174 42.259 42.059 0.043 0.000 1.140 52 L HN 0.026 nan 8.230 nan 0.000 0.463 53 P HA 0.071 nan 4.420 nan 0.000 0.262 53 P C -0.544 176.815 177.300 0.099 0.000 1.182 53 P CA 0.568 63.709 63.100 0.069 0.000 0.761 53 P CB 0.295 32.019 31.700 0.040 0.000 0.795 54 I N 5.421 126.077 120.570 0.142 0.000 2.542 54 I HA 0.249 4.419 4.170 -0.000 0.000 0.278 54 I C -2.226 174.006 176.117 0.190 0.000 1.069 54 I CA -2.205 59.212 61.300 0.196 0.000 1.100 54 I CB 2.301 40.486 38.000 0.308 0.000 1.204 54 I HN 0.175 nan 8.210 nan 0.000 0.470 55 P HA 0.487 nan 4.420 nan 0.000 0.280 55 P C -0.949 176.467 177.300 0.194 0.000 1.272 55 P CA -0.489 62.689 63.100 0.130 0.000 0.819 55 P CB 2.844 34.590 31.700 0.077 0.000 1.122 56 V N 0.181 120.229 119.914 0.223 0.000 3.236 56 V HA 0.184 4.304 4.120 -0.000 0.000 0.287 56 V C -0.403 175.848 176.094 0.262 0.000 1.491 56 V CA -0.883 61.580 62.300 0.272 0.000 1.037 56 V CB 1.866 33.965 31.823 0.459 0.000 1.160 56 V HN 0.340 nan 8.190 nan 0.000 0.453 57 V N 4.751 124.793 119.914 0.213 0.000 3.524 57 V HA 0.181 4.301 4.120 -0.000 0.000 0.303 57 V C 0.435 176.744 176.094 0.359 0.000 1.130 57 V CA 0.195 62.625 62.300 0.217 0.000 1.225 57 V CB 0.446 32.351 31.823 0.137 0.000 1.056 57 V HN 0.660 nan 8.190 nan 0.000 0.495 58 I N 0.812 121.614 120.570 0.388 0.000 2.908 58 I HA 0.099 4.269 4.170 -0.000 0.000 0.319 58 I C 0.342 176.640 176.117 0.302 0.000 1.471 58 I CA -0.085 61.436 61.300 0.370 0.000 0.809 58 I CB 0.321 38.441 38.000 0.200 0.000 2.186 58 I HN 0.627 nan 8.210 nan 0.000 0.607 59 T N 2.632 117.368 114.554 0.302 0.000 3.058 59 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 59 T C 0.570 175.403 174.700 0.221 0.000 0.949 59 T CA 0.265 62.488 62.100 0.204 0.000 1.204 59 T CB 0.008 69.013 68.868 0.228 0.000 0.963 59 T HN 0.094 nan 8.240 nan 0.000 0.634 60 V N 4.202 124.174 119.914 0.096 0.000 2.435 60 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 60 V C -0.236 175.878 176.094 0.034 0.000 1.030 60 V CA -0.805 61.597 62.300 0.169 0.000 0.881 60 V CB 0.955 32.845 31.823 0.112 0.000 0.983 60 V HN 0.753 nan 8.190 nan 0.000 0.445 61 Y N 2.719 123.048 120.300 0.049 0.000 2.661 61 Y HA 0.629 5.179 4.550 -0.000 0.000 0.129 61 Y C 1.619 177.533 175.900 0.023 0.000 0.900 61 Y CA -0.067 58.050 58.100 0.029 0.000 1.715 61 Y CB 0.252 38.729 38.460 0.028 0.000 1.115 61 Y HN 0.488 nan 8.280 nan 0.000 0.353 62 A N -0.811 122.154 122.820 0.241 0.000 2.624 62 A HA 0.278 4.598 4.320 -0.000 0.000 0.287 62 A C -0.700 176.938 177.584 0.091 0.000 1.087 62 A CA -0.153 51.958 52.037 0.123 0.000 0.964 62 A CB -0.265 18.787 19.000 0.087 0.000 1.231 62 A HN 0.419 nan 8.150 nan 0.000 0.551 63 D N 0.924 121.383 120.400 0.098 0.000 3.085 63 D HA 0.339 4.979 4.640 -0.000 0.000 0.243 63 D C 1.046 177.377 176.300 0.051 0.000 1.232 63 D CA 0.183 54.200 54.000 0.029 0.000 0.913 63 D CB 0.102 40.862 40.800 -0.066 0.000 1.108 63 D HN 0.390 nan 8.370 nan 0.000 0.468 64 R N -0.696 119.843 120.500 0.065 0.000 3.957 64 R HA -0.293 4.047 4.340 -0.000 0.000 0.247 64 R C 0.673 177.042 176.300 0.114 0.000 0.383 64 R CA 2.074 58.216 56.100 0.070 0.000 0.955 64 R CB -1.700 28.628 30.300 0.047 0.000 0.946 64 R HN 0.199 nan 8.270 nan 0.000 0.580 65 S N -0.324 115.451 115.700 0.124 0.000 2.071 65 S HA 0.553 5.022 4.470 -0.000 0.000 0.187 65 S C 0.378 175.185 174.600 0.346 0.000 1.376 65 S CA 0.701 59.031 58.200 0.217 0.000 1.398 65 S CB -0.309 62.962 63.200 0.119 0.000 0.641 65 S HN 0.764 nan 8.310 nan 0.000 0.392 66 F N -0.672 119.311 119.950 0.054 0.000 2.703 66 F HA 0.589 5.116 4.527 -0.000 0.000 0.308 66 F C -1.101 174.781 175.800 0.136 0.000 1.126 66 F CA -1.070 56.981 58.000 0.085 0.000 0.959 66 F CB 1.233 40.250 39.000 0.028 0.000 1.297 66 F HN 0.400 nan 8.300 nan 0.000 0.441 67 T N 0.888 115.539 114.554 0.161 0.000 2.786 67 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 67 T C -1.170 173.658 174.700 0.214 0.000 0.992 67 T CA -0.487 61.637 62.100 0.040 0.000 0.954 67 T CB 0.903 69.799 68.868 0.048 0.000 0.934 67 T HN 0.929 nan 8.240 nan 0.000 0.440 68 F N 1.400 121.309 119.950 -0.068 0.000 2.430 68 F HA 0.674 5.201 4.527 -0.000 0.000 0.362 68 F C -0.847 174.984 175.800 0.052 0.000 1.103 68 F CA -2.071 55.964 58.000 0.057 0.000 1.045 68 F CB 0.221 39.291 39.000 0.117 0.000 1.276 68 F HN 0.313 nan 8.300 nan 0.000 0.444 69 V N 3.003 122.947 119.914 0.049 0.000 2.439 69 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 69 V C 0.793 176.917 176.094 0.051 0.000 1.040 69 V CA 0.027 62.316 62.300 -0.017 0.000 1.002 69 V CB 0.692 32.516 31.823 0.001 0.000 1.000 69 V HN 0.948 nan 8.190 nan 0.000 0.477 70 T N 5.015 119.582 114.554 0.021 0.000 2.899 70 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 70 T C 0.545 175.271 174.700 0.045 0.000 1.004 70 T CA -0.230 61.919 62.100 0.083 0.000 1.043 70 T CB 0.766 69.675 68.868 0.069 0.000 1.013 70 T HN 0.952 nan 8.240 nan 0.000 0.518 71 K N 1.201 121.637 120.400 0.060 0.000 2.997 71 K HA 0.164 4.484 4.320 -0.000 0.000 0.259 71 K C -0.012 176.611 176.600 0.038 0.000 2.334 71 K CA -0.047 56.260 56.287 0.034 0.000 1.377 71 K CB -0.451 32.064 32.500 0.025 0.000 2.602 71 K HN 0.658 nan 8.250 nan 0.000 0.425 72 T N 1.625 116.206 114.554 0.046 0.000 2.908 72 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 72 T C -2.897 171.836 174.700 0.055 0.000 1.034 72 T CA -1.601 60.524 62.100 0.041 0.000 1.010 72 T CB 2.535 71.419 68.868 0.027 0.000 1.068 72 T HN 0.141 nan 8.240 nan 0.000 0.481 73 P HA 0.511 nan 4.420 nan 0.000 0.289 73 P C -2.913 174.409 177.300 0.037 0.000 1.293 73 P CA -2.382 60.750 63.100 0.052 0.000 0.897 73 P CB 0.462 32.192 31.700 0.051 0.000 1.166 74 P HA 0.011 nan 4.420 nan 0.000 0.262 74 P C 0.510 177.822 177.300 0.021 0.000 1.199 74 P CA 0.240 63.355 63.100 0.025 0.000 0.763 74 P CB 0.259 31.973 31.700 0.023 0.000 0.790 75 A N 3.851 126.682 122.820 0.017 0.000 2.167 75 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 75 A C 1.869 179.460 177.584 0.012 0.000 1.151 75 A CA 1.176 53.221 52.037 0.014 0.000 0.735 75 A CB -0.545 18.461 19.000 0.012 0.000 0.802 75 A HN 0.544 nan 8.150 nan 0.000 0.467 76 A N -0.214 122.613 122.820 0.011 0.000 2.345 76 A HA 0.364 4.684 4.320 -0.000 0.000 0.225 76 A C 1.528 179.118 177.584 0.010 0.000 1.243 76 A CA 0.793 52.836 52.037 0.009 0.000 0.875 76 A CB -0.523 18.481 19.000 0.008 0.000 0.929 76 A HN 1.028 nan 8.150 nan 0.000 0.502 77 V N -3.420 116.501 119.914 0.012 0.000 3.647 77 V HA 0.303 4.423 4.120 -0.000 0.000 0.279 77 V C 0.938 177.040 176.094 0.013 0.000 1.314 77 V CA 0.478 62.785 62.300 0.013 0.000 1.125 77 V CB -0.595 31.237 31.823 0.016 0.000 0.907 77 V HN 0.314 nan 8.190 nan 0.000 0.434 78 L N 0.723 121.953 121.223 0.012 0.000 2.777 78 L HA 0.384 4.724 4.340 -0.000 0.000 0.244 78 L C 0.795 177.671 176.870 0.009 0.000 1.235 78 L CA 0.483 55.329 54.840 0.011 0.000 1.062 78 L CB -0.112 41.953 42.059 0.011 0.000 1.340 78 L HN 0.352 nan 8.230 nan 0.000 0.439 79 L N -1.463 119.765 121.223 0.008 0.000 3.333 79 L HA 0.203 4.543 4.340 -0.000 0.000 0.299 79 L C 1.186 178.060 176.870 0.006 0.000 1.256 79 L CA 0.097 54.941 54.840 0.007 0.000 1.037 79 L CB 0.220 42.282 42.059 0.006 0.000 1.423 79 L HN 0.102 nan 8.230 nan 0.000 0.605 80 K N 0.003 120.408 120.400 0.007 0.000 2.548 80 K HA 0.173 4.493 4.320 -0.000 0.000 0.209 80 K C 1.299 177.903 176.600 0.008 0.000 1.420 80 K CA 0.115 56.406 56.287 0.007 0.000 0.985 80 K CB 0.797 33.301 32.500 0.007 0.000 1.249 80 K HN 0.152 nan 8.250 nan 0.000 0.557 81 K N -0.172 120.233 120.400 0.009 0.000 2.387 81 K HA 0.327 4.647 4.320 -0.000 0.000 0.197 81 K C 1.134 177.738 176.600 0.008 0.000 1.127 81 K CA 0.436 56.728 56.287 0.009 0.000 0.950 81 K CB 0.841 33.348 32.500 0.011 0.000 1.017 81 K HN -0.027 nan 8.250 nan 0.000 0.519 82 A N 0.506 123.330 122.820 0.008 0.000 2.643 82 A HA 0.768 5.088 4.320 -0.000 0.000 0.295 82 A C 0.683 178.271 177.584 0.006 0.000 1.065 82 A CA 0.094 52.135 52.037 0.007 0.000 0.986 82 A CB 0.389 19.394 19.000 0.007 0.000 1.212 82 A HN 0.327 nan 8.150 nan 0.000 0.516 83 A N -2.234 120.589 122.820 0.005 0.000 1.586 83 A HA 0.590 4.910 4.320 -0.000 0.000 0.194 83 A C 1.052 178.639 177.584 0.004 0.000 1.991 83 A CA 1.118 53.157 52.037 0.005 0.000 1.590 83 A CB -0.357 18.646 19.000 0.005 0.000 1.564 83 A HN 1.910 nan 8.150 nan 0.000 0.295 84 G N -0.194 108.609 108.800 0.004 0.000 2.609 84 G HA2 0.500 4.460 3.960 -0.000 0.000 0.082 84 G HA3 0.500 4.460 3.960 -0.000 0.000 0.082 84 G C -0.749 174.153 174.900 0.004 0.000 1.075 84 G CA 0.098 45.201 45.100 0.004 0.000 1.172 84 G HN 1.080 nan 8.290 nan 0.000 0.532 85 I N 0.735 121.307 120.570 0.003 0.000 3.017 85 I HA 0.168 4.338 4.170 -0.000 0.000 0.310 85 I C 1.215 177.334 176.117 0.003 0.000 1.220 85 I CA 0.063 61.365 61.300 0.003 0.000 1.450 85 I CB 0.073 38.074 38.000 0.002 0.000 1.317 85 I HN 0.479 nan 8.210 nan 0.000 0.570 86 K N 2.995 123.397 120.400 0.003 0.000 2.432 86 K HA -0.003 4.316 4.320 -0.000 0.000 0.196 86 K C 1.189 177.791 176.600 0.002 0.000 1.038 86 K CA 0.976 57.265 56.287 0.003 0.000 0.986 86 K CB -0.581 31.921 32.500 0.003 0.000 0.782 86 K HN 0.871 nan 8.250 nan 0.000 0.485 87 S N -1.109 114.592 115.700 0.002 0.000 2.970 87 S HA 0.660 5.130 4.470 -0.000 0.000 0.165 87 S C 1.184 175.785 174.600 0.002 0.000 0.813 87 S CA 0.038 58.239 58.200 0.001 0.000 1.195 87 S CB -0.199 63.002 63.200 0.000 0.000 0.633 87 S HN 0.311 nan 8.310 nan 0.000 0.543 88 G N 0.020 108.821 108.800 0.002 0.000 2.649 88 G HA2 0.313 4.273 3.960 -0.000 0.000 0.078 88 G HA3 0.313 4.273 3.960 -0.000 0.000 0.078 88 G C 0.671 175.572 174.900 0.002 0.000 1.110 88 G CA 0.326 45.427 45.100 0.002 0.000 1.269 88 G HN 0.444 nan 8.290 nan 0.000 0.581 89 S N 0.086 115.787 115.700 0.001 0.000 2.380 89 S HA 0.213 4.683 4.470 -0.000 0.000 0.217 89 S C 2.235 176.836 174.600 0.001 0.000 1.036 89 S CA 2.907 61.107 58.200 0.001 0.000 1.050 89 S CB -1.095 62.106 63.200 0.001 0.000 1.016 89 S HN 2.334 nan 8.310 nan 0.000 0.419 90 G N 1.569 110.369 108.800 0.000 0.000 4.766 90 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.314 90 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.314 90 G C -0.076 174.824 174.900 -0.000 0.000 1.427 90 G CA 0.530 45.630 45.100 -0.000 0.000 1.024 90 G HN 0.421 nan 8.290 nan 0.000 0.754 91 K N 2.487 122.887 120.400 0.000 0.000 2.432 91 K HA 0.415 4.735 4.320 -0.000 0.000 0.226 91 K C -1.834 174.766 176.600 0.000 0.000 1.057 91 K CA -1.421 54.866 56.287 0.000 0.000 1.034 91 K CB 1.835 34.335 32.500 0.000 0.000 1.561 91 K HN 0.243 nan 8.250 nan 0.000 0.492 92 P HA -0.139 nan 4.420 nan 0.000 0.209 92 P C -0.111 177.190 177.300 0.001 0.000 1.053 92 P CA 0.953 64.053 63.100 0.001 0.000 0.855 92 P CB 0.218 31.919 31.700 0.001 0.000 0.566 93 N N -0.201 118.499 118.700 0.001 0.000 3.322 93 N HA 0.086 4.826 4.740 -0.000 0.000 0.290 93 N C 0.437 175.947 175.510 0.001 0.000 1.297 93 N CA 0.022 53.073 53.050 0.001 0.000 1.167 93 N CB -0.073 38.414 38.487 0.001 0.000 1.434 93 N HN 0.105 nan 8.380 nan 0.000 0.526 94 K N -0.374 120.027 120.400 0.001 0.000 2.412 94 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 94 K C -0.310 176.290 176.600 0.001 0.000 1.102 94 K CA 0.134 56.421 56.287 0.000 0.000 1.027 94 K CB 0.976 33.477 32.500 0.000 0.000 0.931 94 K HN 0.353 nan 8.250 nan 0.000 0.557 95 D N -0.203 120.198 120.400 0.001 0.000 2.717 95 D HA 0.141 4.781 4.640 -0.000 0.000 0.223 95 D C -1.201 175.100 176.300 0.001 0.000 1.240 95 D CA -0.485 53.516 54.000 0.001 0.000 0.801 95 D CB 1.122 41.922 40.800 0.001 0.000 1.556 95 D HN -0.374 nan 8.370 nan 0.000 0.462 96 K N 2.395 122.796 120.400 0.001 0.000 2.978 96 K HA 0.166 4.486 4.320 -0.000 0.000 0.261 96 K C 1.082 177.683 176.600 0.001 0.000 1.181 96 K CA 0.071 56.359 56.287 0.001 0.000 1.164 96 K CB -0.659 31.841 32.500 0.001 0.000 1.331 96 K HN 0.349 nan 8.250 nan 0.000 0.266 97 V N -0.407 119.508 119.914 0.001 0.000 2.226 97 V HA -0.291 3.829 4.120 -0.000 0.000 0.254 97 V C 1.432 177.527 176.094 0.001 0.000 1.065 97 V CA 2.216 64.517 62.300 0.001 0.000 1.039 97 V CB -0.697 31.127 31.823 0.001 0.000 0.653 97 V HN 0.689 nan 8.190 nan 0.000 0.450 98 G N -0.809 107.992 108.800 0.002 0.000 3.013 98 G HA2 0.733 4.693 3.960 -0.000 0.000 0.278 98 G HA3 0.733 4.693 3.960 -0.000 0.000 0.278 98 G C -1.043 173.859 174.900 0.002 0.000 1.353 98 G CA -0.536 44.565 45.100 0.002 0.000 1.043 98 G HN 0.566 nan 8.290 nan 0.000 0.523 99 K N -0.602 119.799 120.400 0.002 0.000 2.584 99 K HA 0.374 4.694 4.320 -0.000 0.000 0.260 99 K C -1.378 175.223 176.600 0.002 0.000 0.949 99 K CA -0.788 55.500 56.287 0.002 0.000 0.888 99 K CB 1.149 33.650 32.500 0.002 0.000 1.330 99 K HN 0.324 nan 8.250 nan 0.000 0.432 100 I N 0.815 121.387 120.570 0.002 0.000 4.030 100 I HA 0.522 4.692 4.170 -0.000 0.000 0.248 100 I C 0.587 176.705 176.117 0.002 0.000 1.284 100 I CA -0.886 60.415 61.300 0.003 0.000 1.223 100 I CB 0.939 38.941 38.000 0.003 0.000 1.446 100 I HN 1.023 nan 8.210 nan 0.000 0.519 101 S N -0.154 115.547 115.700 0.002 0.000 2.727 101 S HA 0.431 4.901 4.470 -0.000 0.000 0.278 101 S C 0.447 175.048 174.600 0.002 0.000 1.186 101 S CA -0.734 57.467 58.200 0.002 0.000 0.836 101 S CB 2.511 65.712 63.200 0.002 0.000 1.186 101 S HN 0.609 nan 8.310 nan 0.000 0.499 102 R N 0.216 120.717 120.500 0.002 0.000 2.062 102 R HA 0.056 4.396 4.340 -0.000 0.000 0.229 102 R C 2.227 178.529 176.300 0.002 0.000 1.128 102 R CA 1.588 57.689 56.100 0.002 0.000 0.960 102 R CB -1.166 29.135 30.300 0.002 0.000 0.855 102 R HN 0.789 nan 8.270 nan 0.000 0.432 103 A N 1.568 124.389 122.820 0.002 0.000 1.873 103 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 103 A C 0.905 178.490 177.584 0.002 0.000 1.193 103 A CA 1.161 53.199 52.037 0.002 0.000 0.629 103 A CB -0.465 18.535 19.000 0.002 0.000 0.826 103 A HN 0.531 nan 8.150 nan 0.000 0.447 104 Q N -1.326 118.476 119.800 0.002 0.000 2.304 104 Q HA 0.538 4.878 4.340 -0.000 0.000 0.260 104 Q C -0.296 175.706 176.000 0.003 0.000 0.965 104 Q CA 0.142 55.947 55.803 0.003 0.000 0.898 104 Q CB 0.977 29.717 28.738 0.003 0.000 1.196 104 Q HN 0.491 nan 8.270 nan 0.000 0.402 105 L N 0.970 122.195 121.223 0.004 0.000 3.016 105 L HA -0.292 4.048 4.340 -0.000 0.000 0.451 105 L C 1.636 178.508 176.870 0.004 0.000 0.759 105 L CA 0.630 55.472 54.840 0.004 0.000 2.420 105 L CB -0.909 41.152 42.059 0.004 0.000 1.202 105 L HN 0.704 nan 8.230 nan 0.000 0.573 106 Q N 1.073 120.874 119.800 0.003 0.000 1.990 106 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 106 Q C 1.625 177.626 176.000 0.003 0.000 0.980 106 Q CA 2.301 58.105 55.803 0.002 0.000 0.832 106 Q CB 0.091 28.831 28.738 0.002 0.000 0.897 106 Q HN 0.618 nan 8.270 nan 0.000 0.427 107 E N 0.704 120.905 120.200 0.002 0.000 2.153 107 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 107 E C 1.968 178.570 176.600 0.003 0.000 0.988 107 E CA 1.267 57.668 56.400 0.002 0.000 0.811 107 E CB -0.188 29.513 29.700 0.002 0.000 0.746 107 E HN 0.413 nan 8.360 nan 0.000 0.466 108 I N 0.928 121.500 120.570 0.004 0.000 2.151 108 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 108 I C 2.317 178.438 176.117 0.006 0.000 1.080 108 I CA 1.452 62.756 61.300 0.005 0.000 1.339 108 I CB -0.248 37.756 38.000 0.006 0.000 1.039 108 I HN 0.178 nan 8.210 nan 0.000 0.409 109 A N -0.600 122.223 122.820 0.005 0.000 2.021 109 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 109 A C 2.252 179.838 177.584 0.004 0.000 1.163 109 A CA 0.922 52.962 52.037 0.005 0.000 0.676 109 A CB -0.501 18.502 19.000 0.004 0.000 0.818 109 A HN 0.533 nan 8.150 nan 0.000 0.453 110 Q N 0.621 120.422 119.800 0.003 0.000 2.181 110 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 110 Q C 1.939 177.941 176.000 0.002 0.000 0.980 110 Q CA 2.322 58.126 55.803 0.002 0.000 0.862 110 Q CB -0.440 28.299 28.738 0.001 0.000 0.905 110 Q HN 0.734 nan 8.270 nan 0.000 0.429 111 T N -0.990 113.566 114.554 0.003 0.000 2.777 111 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 111 T C 0.944 175.646 174.700 0.003 0.000 1.040 111 T CA 1.107 63.208 62.100 0.003 0.000 1.141 111 T CB -0.271 68.599 68.868 0.004 0.000 0.868 111 T HN 0.260 nan 8.240 nan 0.000 0.444 112 K N 2.277 122.679 120.400 0.004 0.000 3.256 112 K HA 0.457 4.777 4.320 -0.000 0.000 0.285 112 K C 1.549 178.151 176.600 0.003 0.000 1.086 112 K CA 0.116 56.406 56.287 0.005 0.000 1.125 112 K CB -0.307 32.197 32.500 0.006 0.000 1.292 112 K HN 0.428 nan 8.250 nan 0.000 0.312 113 A N 0.984 123.804 122.820 0.001 0.000 2.178 113 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 113 A C 1.781 179.365 177.584 -0.001 0.000 1.157 113 A CA 1.616 53.653 52.037 -0.000 0.000 0.689 113 A CB -0.081 18.918 19.000 -0.002 0.000 0.787 113 A HN 0.506 nan 8.150 nan 0.000 0.465 114 A N -1.035 121.785 122.820 -0.000 0.000 2.631 114 A HA 0.459 4.779 4.320 -0.000 0.000 0.294 114 A C -0.111 177.473 177.584 0.000 0.000 1.156 114 A CA 0.207 52.244 52.037 -0.001 0.000 0.963 114 A CB 0.248 19.247 19.000 -0.002 0.000 1.202 114 A HN 0.244 nan 8.150 nan 0.000 0.523 115 D N 0.160 120.561 120.400 0.001 0.000 2.333 115 D HA 0.461 5.101 4.640 -0.000 0.000 0.225 115 D C -1.295 175.006 176.300 0.002 0.000 1.345 115 D CA 0.106 54.108 54.000 0.002 0.000 0.971 115 D CB 0.608 41.411 40.800 0.004 0.000 1.451 115 D HN 0.007 nan 8.370 nan 0.000 0.561 116 M N 1.352 120.953 119.600 0.001 0.000 2.751 116 M HA 0.074 4.554 4.480 -0.000 0.000 0.276 116 M C -0.756 175.544 176.300 0.001 0.000 1.002 116 M CA -0.396 54.905 55.300 0.001 0.000 0.828 116 M CB 1.570 34.171 32.600 0.002 0.000 1.752 116 M HN 0.326 nan 8.290 nan 0.000 0.556 117 T N -0.497 114.058 114.554 0.001 0.000 3.477 117 T HA 0.709 5.059 4.350 -0.000 0.000 0.347 117 T C 0.409 175.109 174.700 0.001 0.000 1.567 117 T CA -0.107 61.993 62.100 0.001 0.000 1.169 117 T CB -0.325 68.543 68.868 0.001 0.000 1.196 117 T HN 1.012 nan 8.240 nan 0.000 0.768 118 G N 0.162 108.963 108.800 0.001 0.000 2.374 118 G HA2 0.513 4.473 3.960 -0.000 0.000 0.298 118 G HA3 0.513 4.473 3.960 -0.000 0.000 0.298 118 G C 0.544 175.445 174.900 0.001 0.000 2.674 118 G CA -0.195 44.906 45.100 0.001 0.000 0.775 118 G HN 0.587 nan 8.290 nan 0.000 0.437 119 A N 1.438 124.258 122.820 0.001 0.000 2.076 119 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 119 A C 1.168 178.752 177.584 0.001 0.000 1.160 119 A CA 1.388 53.426 52.037 0.001 0.000 0.653 119 A CB -0.061 18.940 19.000 0.001 0.000 0.801 119 A HN 0.559 nan 8.150 nan 0.000 0.455 120 D N -0.257 120.143 120.400 0.001 0.000 2.383 120 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 120 D C 1.017 177.318 176.300 0.001 0.000 1.166 120 D CA -0.049 53.952 54.000 0.001 0.000 0.879 120 D CB 0.443 41.244 40.800 0.001 0.000 1.164 120 D HN 0.347 nan 8.370 nan 0.000 0.462 121 I N 2.390 122.960 120.570 0.001 0.000 2.928 121 I HA -0.095 4.075 4.170 -0.000 0.000 0.266 121 I C 1.735 177.853 176.117 0.001 0.000 1.234 121 I CA 0.446 61.746 61.300 0.001 0.000 1.483 121 I CB 0.009 38.009 38.000 0.001 0.000 1.097 121 I HN 0.325 nan 8.210 nan 0.000 0.455 122 E N 1.400 121.600 120.200 0.001 0.000 2.452 122 E HA 0.112 4.462 4.350 -0.000 0.000 0.197 122 E C 1.798 178.399 176.600 0.001 0.000 1.022 122 E CA 0.710 57.111 56.400 0.001 0.000 0.890 122 E CB 0.263 29.964 29.700 0.001 0.000 0.918 122 E HN 0.352 nan 8.360 nan 0.000 0.496 123 A N 0.440 123.261 122.820 0.001 0.000 1.924 123 A HA 0.074 4.394 4.320 -0.000 0.000 0.211 123 A C 1.761 179.346 177.584 0.002 0.000 1.198 123 A CA 0.881 52.919 52.037 0.002 0.000 0.657 123 A CB -0.367 18.634 19.000 0.002 0.000 0.852 123 A HN 0.354 nan 8.150 nan 0.000 0.454 124 M N 0.343 119.944 119.600 0.002 0.000 2.800 124 M HA 0.107 4.586 4.480 -0.000 0.000 0.235 124 M C 1.016 177.318 176.300 0.003 0.000 1.057 124 M CA 1.151 56.452 55.300 0.002 0.000 1.066 124 M CB -1.965 30.636 32.600 0.002 0.000 1.558 124 M HN 0.085 nan 8.290 nan 0.000 0.551 125 T N 1.648 116.203 114.554 0.002 0.000 2.684 125 T HA 0.001 4.351 4.350 -0.000 0.000 0.253 125 T C 1.897 176.599 174.700 0.003 0.000 1.057 125 T CA 1.556 63.658 62.100 0.003 0.000 1.162 125 T CB -0.152 68.717 68.868 0.002 0.000 0.868 125 T HN 0.561 nan 8.240 nan 0.000 0.409 126 R N 2.443 122.945 120.500 0.002 0.000 2.303 126 R HA -0.044 4.296 4.340 -0.000 0.000 0.225 126 R C 2.319 178.621 176.300 0.003 0.000 1.114 126 R CA 1.426 57.527 56.100 0.003 0.000 1.007 126 R CB -1.304 28.998 30.300 0.002 0.000 0.861 126 R HN 0.550 nan 8.270 nan 0.000 0.471 127 S N 2.300 118.002 115.700 0.003 0.000 2.344 127 S HA -0.105 4.365 4.470 -0.000 0.000 0.217 127 S C 2.074 176.677 174.600 0.004 0.000 1.033 127 S CA 1.079 59.281 58.200 0.003 0.000 1.017 127 S CB -0.333 62.869 63.200 0.003 0.000 0.941 127 S HN 0.237 nan 8.310 nan 0.000 0.430 128 I N 2.402 122.974 120.570 0.004 0.000 2.916 128 I HA -0.012 4.158 4.170 -0.000 0.000 0.267 128 I C 2.433 178.552 176.117 0.004 0.000 1.263 128 I CA 0.807 62.110 61.300 0.005 0.000 1.471 128 I CB -1.681 36.322 38.000 0.005 0.000 1.089 128 I HN 0.478 nan 8.210 nan 0.000 0.468 129 E N 1.540 121.742 120.200 0.004 0.000 2.017 129 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 129 E C 2.359 178.961 176.600 0.003 0.000 0.997 129 E CA 1.443 57.845 56.400 0.003 0.000 0.804 129 E CB -0.311 29.391 29.700 0.003 0.000 0.757 129 E HN 0.547 nan 8.360 nan 0.000 0.448 130 G N 0.185 108.987 108.800 0.003 0.000 2.422 130 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 130 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 130 G C 1.581 176.483 174.900 0.004 0.000 1.140 130 G CA 1.153 46.255 45.100 0.003 0.000 0.775 130 G HN 0.183 nan 8.290 nan 0.000 0.545 131 T N 1.187 115.744 114.554 0.005 0.000 2.759 131 T HA -0.012 4.338 4.350 -0.000 0.000 0.269 131 T C 2.144 176.847 174.700 0.005 0.000 1.042 131 T CA 1.440 63.543 62.100 0.005 0.000 1.140 131 T CB -0.176 68.695 68.868 0.006 0.000 0.864 131 T HN 0.354 nan 8.240 nan 0.000 0.455 132 A N 0.191 123.014 122.820 0.005 0.000 2.684 132 A HA 0.453 4.773 4.320 -0.000 0.000 0.288 132 A C 1.598 179.184 177.584 0.004 0.000 1.337 132 A CA -0.251 51.788 52.037 0.005 0.000 0.946 132 A CB -0.100 18.903 19.000 0.005 0.000 1.093 132 A HN 0.336 nan 8.150 nan 0.000 0.543 133 R N -1.284 119.218 120.500 0.004 0.000 2.539 133 R HA 0.133 4.473 4.340 -0.000 0.000 0.342 133 R C 0.237 176.539 176.300 0.003 0.000 0.941 133 R CA 0.599 56.701 56.100 0.003 0.000 1.146 133 R CB 0.469 30.771 30.300 0.003 0.000 1.541 133 R HN 0.317 nan 8.270 nan 0.000 0.525 134 S N 1.286 116.988 115.700 0.003 0.000 2.701 134 S HA 0.040 4.510 4.470 -0.000 0.000 0.220 134 S C 1.201 175.803 174.600 0.003 0.000 0.954 134 S CA 0.162 58.364 58.200 0.003 0.000 0.936 134 S CB 0.350 63.552 63.200 0.004 0.000 0.777 134 S HN 0.369 nan 8.310 nan 0.000 0.518 135 M N -1.697 117.905 119.600 0.003 0.000 2.289 135 M HA 0.435 4.915 4.480 -0.000 0.000 0.335 135 M C 0.846 177.147 176.300 0.002 0.000 0.961 135 M CA 0.583 55.885 55.300 0.002 0.000 1.018 135 M CB -0.291 32.311 32.600 0.003 0.000 1.678 135 M HN 0.208 nan 8.290 nan 0.000 0.589 136 G N 2.370 111.171 108.800 0.002 0.000 2.143 136 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.175 136 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.175 136 G C -0.411 174.490 174.900 0.002 0.000 1.004 136 G CA -0.371 44.730 45.100 0.002 0.000 0.671 136 G HN 0.434 nan 8.290 nan 0.000 0.512 137 L N 1.004 122.228 121.223 0.002 0.000 2.367 137 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 137 L C 0.744 177.615 176.870 0.002 0.000 1.129 137 L CA -0.763 54.078 54.840 0.002 0.000 0.839 137 L CB 1.464 43.524 42.059 0.003 0.000 1.133 137 L HN -0.049 nan 8.230 nan 0.000 0.453 138 V N 4.735 124.650 119.914 0.002 0.000 2.348 138 V HA 0.112 4.232 4.120 -0.000 0.000 0.270 138 V C 0.318 176.413 176.094 0.002 0.000 1.037 138 V CA -0.470 61.831 62.300 0.002 0.000 0.872 138 V CB 1.489 33.313 31.823 0.002 0.000 1.002 138 V HN 0.507 nan 8.190 nan 0.000 0.464 139 V N 5.255 125.170 119.914 0.002 0.000 2.572 139 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 139 V C 0.366 176.461 176.094 0.002 0.000 1.039 139 V CA 0.143 62.444 62.300 0.002 0.000 1.055 139 V CB 1.389 33.214 31.823 0.002 0.000 0.969 139 V HN 0.986 nan 8.190 nan 0.000 0.482 140 E N 4.906 125.107 120.200 0.002 0.000 2.400 140 E HA 0.329 4.679 4.350 -0.000 0.000 0.232 140 E C -0.493 176.107 176.600 0.002 0.000 0.988 140 E CA -0.269 56.132 56.400 0.002 0.000 0.823 140 E CB 0.608 30.309 29.700 0.002 0.000 1.246 140 E HN 0.864 nan 8.360 nan 0.000 0.441 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683