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 2z4n_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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N 0.324 120.720 120.400 -0.007 0.000 2.575 2 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 2 K C -2.118 174.478 176.600 -0.006 0.000 0.953 2 K CA -0.439 55.844 56.287 -0.008 0.000 0.840 2 K CB 1.390 33.882 32.500 -0.013 0.000 1.303 2 K HN 0.248 nan 8.250 nan 0.000 0.438 3 K N 1.247 121.645 120.400 -0.004 0.000 2.762 3 K HA 0.393 4.713 4.320 -0.000 0.000 0.272 3 K C -1.499 175.098 176.600 -0.004 0.000 1.093 3 K CA -0.545 55.741 56.287 -0.002 0.000 1.048 3 K CB 2.099 34.598 32.500 -0.002 0.000 1.304 3 K HN 0.466 nan 8.250 nan 0.000 0.511 4 V N 2.164 122.076 119.914 -0.002 0.000 3.114 4 V HA 0.407 4.527 4.120 -0.000 0.000 0.308 4 V C -0.916 175.178 176.094 -0.001 0.000 1.168 4 V CA -0.809 61.489 62.300 -0.004 0.000 1.015 4 V CB 2.155 33.975 31.823 -0.004 0.000 1.050 4 V HN 0.837 nan 8.190 nan 0.000 0.433 5 Q N 4.178 123.973 119.800 -0.007 0.000 2.560 5 Q HA 0.383 4.723 4.340 -0.000 0.000 0.303 5 Q C 0.144 176.147 176.000 0.006 0.000 1.230 5 Q CA 0.510 56.307 55.803 -0.011 0.000 1.023 5 Q CB 0.111 28.837 28.738 -0.020 0.000 1.317 5 Q HN 2.492 nan 8.270 nan 0.000 0.482 6 A N -0.211 122.609 122.820 0.001 0.000 2.435 6 A HA -0.063 4.257 4.320 -0.000 0.000 0.686 6 A C -0.328 177.323 177.584 0.112 0.000 0.138 6 A CA 0.007 52.062 52.037 0.030 0.000 0.024 6 A CB -1.737 17.288 19.000 0.043 0.000 3.974 6 A HN 2.031 nan 8.150 nan 0.000 0.548 7 Y N -0.612 119.637 120.300 -0.086 0.000 2.903 7 Y HA -0.032 4.518 4.550 0.000 0.000 0.119 7 Y C 0.470 176.319 175.900 -0.085 0.000 1.882 7 Y CA 1.768 59.820 58.100 -0.080 0.000 1.019 7 Y CB -1.098 37.338 38.460 -0.041 0.000 1.646 7 Y HN 2.254 nan 8.280 nan 0.000 0.329 8 V N 1.887 121.677 119.914 -0.206 0.000 2.997 8 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 8 V C 0.003 175.945 176.094 -0.253 0.000 1.066 8 V CA -1.075 61.114 62.300 -0.186 0.000 1.039 8 V CB 2.071 33.758 31.823 -0.226 0.000 1.081 8 V HN 0.484 nan 8.190 nan 0.000 0.467 9 K N 3.098 123.406 120.400 -0.154 0.000 2.468 9 K HA 0.840 5.160 4.320 -0.000 0.000 0.252 9 K C -1.632 174.901 176.600 -0.112 0.000 0.932 9 K CA -0.657 55.554 56.287 -0.128 0.000 0.794 9 K CB 2.109 34.587 32.500 -0.036 0.000 1.241 9 K HN 0.813 nan 8.250 nan 0.000 0.428 10 L N -1.563 119.592 121.223 -0.112 0.000 2.653 10 L HA 0.410 4.750 4.340 -0.000 0.000 0.257 10 L C -1.476 175.353 176.870 -0.068 0.000 0.969 10 L CA -0.855 53.928 54.840 -0.096 0.000 0.869 10 L CB 1.750 43.725 42.059 -0.139 0.000 1.439 10 L HN 0.518 nan 8.230 nan 0.000 0.414 11 Q N 1.491 121.267 119.800 -0.041 0.000 2.466 11 Q HA 0.673 5.013 4.340 -0.000 0.000 0.242 11 Q C -0.901 175.092 176.000 -0.012 0.000 1.046 11 Q CA -0.574 55.224 55.803 -0.007 0.000 0.841 11 Q CB 2.470 31.216 28.738 0.013 0.000 1.193 11 Q HN 0.606 nan 8.270 nan 0.000 0.508 12 V N 1.462 121.360 119.914 -0.027 0.000 2.667 12 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 12 V C -0.103 176.063 176.094 0.121 0.000 1.048 12 V CA -0.566 61.725 62.300 -0.014 0.000 0.928 12 V CB 1.559 33.288 31.823 -0.156 0.000 1.004 12 V HN 0.868 nan 8.190 nan 0.000 0.444 13 A N 4.519 127.409 122.820 0.116 0.000 2.521 13 A HA 0.508 4.828 4.320 -0.000 0.000 0.237 13 A C 1.561 179.286 177.584 0.235 0.000 1.087 13 A CA 0.803 52.922 52.037 0.137 0.000 0.777 13 A CB -0.306 18.744 19.000 0.083 0.000 1.035 13 A HN 1.902 nan 8.150 nan 0.000 0.510 14 A N 1.061 123.959 122.820 0.131 0.000 1.821 14 A HA 0.269 4.589 4.320 -0.000 0.000 0.215 14 A C 1.645 179.223 177.584 -0.010 0.000 1.216 14 A CA 1.677 53.742 52.037 0.047 0.000 0.615 14 A CB -1.202 17.797 19.000 -0.002 0.000 0.862 14 A HN 1.859 nan 8.150 nan 0.000 0.450 15 G N -0.964 107.831 108.800 -0.009 0.000 3.727 15 G HA2 0.506 4.466 3.960 -0.000 0.000 0.301 15 G HA3 0.506 4.466 3.960 -0.000 0.000 0.301 15 G C -0.569 174.339 174.900 0.015 0.000 1.128 15 G CA 0.152 45.237 45.100 -0.025 0.000 1.545 15 G HN 0.465 nan 8.290 nan 0.000 0.555 16 M N 1.171 120.805 119.600 0.057 0.000 2.389 16 M HA 0.633 5.113 4.480 -0.000 0.000 0.287 16 M C -1.502 174.836 176.300 0.064 0.000 1.063 16 M CA -0.397 54.931 55.300 0.047 0.000 0.913 16 M CB 1.178 33.801 32.600 0.037 0.000 1.883 16 M HN 1.019 nan 8.290 nan 0.000 0.508 17 A N 3.247 126.080 122.820 0.023 0.000 2.544 17 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 17 A C 0.078 177.656 177.584 -0.010 0.000 1.055 17 A CA 0.318 52.352 52.037 -0.006 0.000 0.651 17 A CB 0.901 19.865 19.000 -0.060 0.000 1.296 17 A HN 1.584 nan 8.150 nan 0.000 0.431 18 N N -1.972 116.724 118.700 -0.006 0.000 3.005 18 N HA -0.104 4.636 4.740 -0.000 0.000 0.170 18 N C -2.332 173.177 175.510 -0.002 0.000 1.356 18 N CA 1.180 54.231 53.050 0.003 0.000 1.242 18 N CB -2.068 36.420 38.487 0.003 0.000 1.010 18 N HN 0.508 nan 8.380 nan 0.000 0.597 19 P HA 0.038 nan 4.420 nan 0.000 0.264 19 P C 0.768 178.060 177.300 -0.013 0.000 1.179 19 P CA 0.561 63.657 63.100 -0.007 0.000 0.763 19 P CB 0.738 32.434 31.700 -0.007 0.000 0.806 20 S N 4.115 119.807 115.700 -0.014 0.000 2.338 20 S HA -0.055 4.415 4.470 -0.000 0.000 0.218 20 S C -0.761 173.824 174.600 -0.025 0.000 1.032 20 S CA 1.596 59.783 58.200 -0.020 0.000 0.999 20 S CB -1.597 61.592 63.200 -0.017 0.000 0.905 20 S HN 0.361 nan 8.310 nan 0.000 0.439 21 P HA -0.028 nan 4.420 nan 0.000 0.213 21 P C -1.432 175.852 177.300 -0.026 0.000 1.170 21 P CA 1.866 64.953 63.100 -0.022 0.000 0.902 21 P CB -0.956 30.735 31.700 -0.016 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.153 178.429 177.300 -0.040 0.000 1.170 22 P CA 1.248 64.332 63.100 -0.027 0.000 0.893 22 P CB -0.253 31.436 31.700 -0.019 0.000 0.784 23 V N -2.235 117.657 119.914 -0.037 0.000 6.292 23 V HA 0.465 4.585 4.120 -0.000 0.000 0.171 23 V C 1.811 177.871 176.094 -0.056 0.000 1.422 23 V CA 0.347 62.617 62.300 -0.049 0.000 1.121 23 V CB -0.910 30.902 31.823 -0.018 0.000 2.044 23 V HN 0.329 nan 8.190 nan 0.000 0.328 24 G N 1.125 109.897 108.800 -0.047 0.000 2.699 24 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.347 24 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.347 24 G C -0.880 173.975 174.900 -0.075 0.000 1.225 24 G CA 1.189 46.257 45.100 -0.052 0.000 0.973 24 G HN 0.519 nan 8.290 nan 0.000 0.551 25 P HA -0.098 nan 4.420 nan 0.000 0.218 25 P C 2.241 179.491 177.300 -0.083 0.000 1.152 25 P CA 3.228 66.289 63.100 -0.065 0.000 0.857 25 P CB -0.429 31.242 31.700 -0.048 0.000 0.787 26 A N 0.234 123.000 122.820 -0.090 0.000 1.863 26 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 26 A C 2.099 179.598 177.584 -0.140 0.000 1.233 26 A CA 2.640 54.614 52.037 -0.106 0.000 0.655 26 A CB -1.819 17.114 19.000 -0.113 0.000 0.839 26 A HN 0.341 nan 8.150 nan 0.000 0.454 27 L N -3.014 118.094 121.223 -0.192 0.000 2.529 27 L HA 0.356 4.696 4.340 -0.000 0.000 0.223 27 L C 2.118 178.850 176.870 -0.230 0.000 1.113 27 L CA 1.003 55.689 54.840 -0.256 0.000 0.861 27 L CB -0.889 40.927 42.059 -0.405 0.000 1.012 27 L HN 0.284 nan 8.230 nan 0.000 0.461 28 G N 0.615 109.310 108.800 -0.175 0.000 2.450 28 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G C 1.437 176.270 174.900 -0.111 0.000 1.130 28 G CA 0.904 45.921 45.100 -0.137 0.000 0.760 28 G HN 0.573 nan 8.290 nan 0.000 0.557 29 Q N -0.226 119.513 119.800 -0.102 0.000 2.050 29 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 29 Q C 2.731 178.682 176.000 -0.082 0.000 0.980 29 Q CA 1.276 57.032 55.803 -0.078 0.000 0.840 29 Q CB -0.212 28.485 28.738 -0.069 0.000 0.898 29 Q HN 0.375 nan 8.270 nan 0.000 0.424 30 Q N -0.575 119.159 119.800 -0.109 0.000 2.234 30 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 30 Q C 1.283 177.223 176.000 -0.100 0.000 0.980 30 Q CA 1.455 57.193 55.803 -0.108 0.000 0.869 30 Q CB -0.074 28.572 28.738 -0.153 0.000 0.912 30 Q HN 0.626 nan 8.270 nan 0.000 0.436 31 G N -0.494 108.235 108.800 -0.117 0.000 2.141 31 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.164 31 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.164 31 G C -0.020 174.804 174.900 -0.128 0.000 1.009 31 G CA 0.031 45.078 45.100 -0.089 0.000 0.677 31 G HN 0.155 nan 8.290 nan 0.000 0.508 32 V N 0.468 120.233 119.914 -0.248 0.000 2.881 32 V HA 0.256 4.376 4.120 -0.000 0.000 0.303 32 V C 0.865 176.795 176.094 -0.272 0.000 1.070 32 V CA -0.276 61.754 62.300 -0.450 0.000 1.074 32 V CB 1.210 32.568 31.823 -0.775 0.000 1.012 32 V HN 0.402 nan 8.190 nan 0.000 0.482 33 N N 3.662 122.259 118.700 -0.172 0.000 2.521 33 N HA 0.211 4.951 4.740 -0.000 0.000 0.236 33 N C 0.840 176.397 175.510 0.077 0.000 1.067 33 N CA -0.636 52.456 53.050 0.071 0.000 0.939 33 N CB 0.715 39.372 38.487 0.285 0.000 1.201 33 N HN 0.520 nan 8.380 nan 0.000 0.511 34 I N 1.576 122.149 120.570 0.006 0.000 2.065 34 I HA -0.366 3.804 4.170 -0.000 0.000 0.236 34 I C 2.488 178.677 176.117 0.120 0.000 1.028 34 I CA 1.761 63.086 61.300 0.042 0.000 1.299 34 I CB -0.831 37.175 38.000 0.010 0.000 1.015 34 I HN 0.589 nan 8.210 nan 0.000 0.396 35 M N 0.892 120.548 119.600 0.094 0.000 2.151 35 M HA -0.273 4.207 4.480 -0.000 0.000 0.256 35 M C 2.293 178.671 176.300 0.130 0.000 1.072 35 M CA 2.066 57.420 55.300 0.089 0.000 1.090 35 M CB -0.852 31.790 32.600 0.070 0.000 1.294 35 M HN 0.322 nan 8.290 nan 0.000 0.415 36 E N -1.067 119.248 120.200 0.192 0.000 2.049 36 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 36 E C 2.037 178.809 176.600 0.286 0.000 1.007 36 E CA 2.090 58.626 56.400 0.226 0.000 0.809 36 E CB -0.558 29.307 29.700 0.274 0.000 0.749 36 E HN 0.578 nan 8.360 nan 0.000 0.450 37 F N 1.443 121.563 119.950 0.283 0.000 2.134 37 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 37 F C 2.629 178.464 175.800 0.059 0.000 1.097 37 F CA 1.569 59.670 58.000 0.169 0.000 1.264 37 F CB -1.050 37.991 39.000 0.069 0.000 1.001 37 F HN 0.234 nan 8.300 nan 0.000 0.479 38 C N 1.753 121.000 119.300 -0.090 0.000 2.367 38 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 38 C C 2.927 177.842 174.990 -0.125 0.000 1.195 38 C CA 1.809 60.726 59.018 -0.168 0.000 1.756 38 C CB -1.193 26.530 27.740 -0.029 0.000 2.046 38 C HN 0.425 nan 8.230 nan 0.000 0.453 39 K N 0.678 121.057 120.400 -0.035 0.000 2.062 39 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 39 K C 2.325 178.927 176.600 0.003 0.000 1.051 39 K CA 1.517 57.798 56.287 -0.011 0.000 0.941 39 K CB -1.022 31.489 32.500 0.018 0.000 0.719 39 K HN 0.626 nan 8.250 nan 0.000 0.440 40 A N 1.183 124.033 122.820 0.050 0.000 1.865 40 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 40 A C 2.138 179.861 177.584 0.232 0.000 1.191 40 A CA 1.452 53.597 52.037 0.180 0.000 0.623 40 A CB -0.795 18.407 19.000 0.336 0.000 0.826 40 A HN 0.275 nan 8.150 nan 0.000 0.444 41 F N 1.673 121.491 119.950 -0.220 0.000 2.010 41 F HA -0.205 4.322 4.527 -0.000 0.000 0.296 41 F C 2.005 177.748 175.800 -0.095 0.000 1.146 41 F CA 2.192 60.041 58.000 -0.252 0.000 1.181 41 F CB -0.556 37.811 39.000 -1.056 0.000 0.965 41 F HN 0.231 nan 8.300 nan 0.000 0.480 42 N N 0.881 119.440 118.700 -0.235 0.000 2.417 42 N HA -0.186 4.554 4.740 -0.000 0.000 0.187 42 N C 1.828 177.224 175.510 -0.190 0.000 1.027 42 N CA 1.064 53.961 53.050 -0.255 0.000 0.891 42 N CB -0.602 37.828 38.487 -0.094 0.000 0.956 42 N HN 0.479 nan 8.380 nan 0.000 0.442 43 A N 1.560 124.310 122.820 -0.116 0.000 1.855 43 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 43 A C 2.165 179.693 177.584 -0.093 0.000 1.191 43 A CA 1.286 53.282 52.037 -0.068 0.000 0.613 43 A CB -0.267 18.727 19.000 -0.010 0.000 0.829 43 A HN 0.210 nan 8.150 nan 0.000 0.442 44 K N -0.443 119.894 120.400 -0.106 0.000 2.228 44 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 44 K C 1.990 178.484 176.600 -0.177 0.000 1.051 44 K CA 1.336 57.556 56.287 -0.112 0.000 0.960 44 K CB -0.250 32.203 32.500 -0.077 0.000 0.743 44 K HN 0.713 nan 8.250 nan 0.000 0.458 45 T N -0.342 114.021 114.554 -0.319 0.000 2.977 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 45 T C 1.287 175.873 174.700 -0.189 0.000 1.105 45 T CA 1.109 62.998 62.100 -0.351 0.000 1.116 45 T CB -0.139 68.369 68.868 -0.600 0.000 0.878 45 T HN 0.052 nan 8.240 nan 0.000 0.509 46 D N 1.555 121.868 120.400 -0.146 0.000 2.097 46 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 46 D C 2.432 178.690 176.300 -0.070 0.000 0.984 46 D CA 1.366 55.311 54.000 -0.091 0.000 0.826 46 D CB -0.234 40.523 40.800 -0.072 0.000 0.973 46 D HN 0.445 nan 8.370 nan 0.000 0.460 47 S N 0.661 116.319 115.700 -0.070 0.000 2.355 47 S HA -0.056 4.413 4.470 -0.000 0.000 0.222 47 S C 1.348 175.920 174.600 -0.048 0.000 1.031 47 S CA 0.032 58.201 58.200 -0.051 0.000 0.993 47 S CB 0.170 63.342 63.200 -0.047 0.000 0.859 47 S HN 0.241 nan 8.310 nan 0.000 0.453 48 I N 2.384 122.917 120.570 -0.062 0.000 2.938 48 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 48 I C -0.071 176.021 176.117 -0.041 0.000 1.182 48 I CA -0.513 60.758 61.300 -0.047 0.000 1.388 48 I CB 0.487 38.454 38.000 -0.056 0.000 1.390 48 I HN 0.114 nan 8.210 nan 0.000 0.600 49 E N 6.230 126.417 120.200 -0.021 0.000 2.868 49 E HA -0.094 4.256 4.350 -0.000 0.000 0.246 49 E C -0.583 176.006 176.600 -0.018 0.000 0.962 49 E CA 0.669 57.061 56.400 -0.014 0.000 0.955 49 E CB -0.072 29.628 29.700 -0.000 0.000 0.903 49 E HN 0.363 nan 8.360 nan 0.000 0.524 50 K N 0.580 120.967 120.400 -0.021 0.000 2.218 50 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 50 K C 1.081 177.677 176.600 -0.005 0.000 1.022 50 K CA 0.321 56.596 56.287 -0.021 0.000 0.946 50 K CB 0.986 33.471 32.500 -0.024 0.000 1.000 50 K HN 0.686 nan 8.250 nan 0.000 0.468 51 G N 1.747 110.548 108.800 0.003 0.000 2.176 51 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 51 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 51 G C -0.089 174.823 174.900 0.020 0.000 0.979 51 G CA -0.292 44.815 45.100 0.011 0.000 0.641 51 G HN 0.440 nan 8.290 nan 0.000 0.530 52 L N 2.252 123.489 121.223 0.023 0.000 2.287 52 L HA 0.418 4.758 4.340 -0.000 0.000 0.287 52 L C -1.860 175.043 176.870 0.055 0.000 1.022 52 L CA -2.202 52.658 54.840 0.033 0.000 0.814 52 L CB 1.759 43.834 42.059 0.027 0.000 1.217 52 L HN -0.065 nan 8.230 nan 0.000 0.420 53 P HA 0.036 nan 4.420 nan 0.000 0.264 53 P C -0.762 176.596 177.300 0.096 0.000 1.229 53 P CA 0.044 63.191 63.100 0.079 0.000 0.780 53 P CB 1.169 32.902 31.700 0.055 0.000 0.808 54 I N 6.918 127.579 120.570 0.151 0.000 2.362 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 54 I C -2.495 173.740 176.117 0.196 0.000 0.994 54 I CA -3.531 57.871 61.300 0.171 0.000 1.158 54 I CB 2.364 40.480 38.000 0.194 0.000 1.315 54 I HN 0.136 nan 8.210 nan 0.000 0.451 55 P HA 0.114 nan 4.420 nan 0.000 0.282 55 P C -0.754 176.623 177.300 0.127 0.000 1.274 55 P CA 0.002 63.159 63.100 0.094 0.000 0.770 55 P CB 1.809 33.547 31.700 0.064 0.000 0.867 56 V N 5.254 125.225 119.914 0.095 0.000 2.581 56 V HA 0.372 4.492 4.120 -0.000 0.000 0.303 56 V C -0.655 175.448 176.094 0.014 0.000 1.041 56 V CA -0.870 61.519 62.300 0.148 0.000 0.907 56 V CB 2.323 34.297 31.823 0.253 0.000 0.994 56 V HN 0.216 nan 8.190 nan 0.000 0.442 57 V N 8.045 127.972 119.914 0.021 0.000 2.334 57 V HA 0.484 4.604 4.120 -0.000 0.000 0.281 57 V C 0.042 176.007 176.094 -0.216 0.000 1.016 57 V CA -0.372 61.834 62.300 -0.157 0.000 0.832 57 V CB 1.221 32.941 31.823 -0.172 0.000 0.999 57 V HN 0.695 nan 8.190 nan 0.000 0.439 58 I N 3.792 124.156 120.570 -0.344 0.000 2.353 58 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 58 I C 0.393 176.254 176.117 -0.427 0.000 0.992 58 I CA 0.028 61.141 61.300 -0.313 0.000 1.268 58 I CB 1.813 39.492 38.000 -0.535 0.000 1.387 58 I HN 0.556 nan 8.210 nan 0.000 0.478 59 T N 6.295 120.676 114.554 -0.288 0.000 2.833 59 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 59 T C -0.590 173.887 174.700 -0.371 0.000 1.015 59 T CA -0.448 61.481 62.100 -0.285 0.000 0.963 59 T CB 0.573 69.380 68.868 -0.101 0.000 0.955 59 T HN 0.239 nan 8.240 nan 0.000 0.449 60 V N 6.459 126.193 119.914 -0.300 0.000 2.644 60 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 60 V C -0.570 175.342 176.094 -0.303 0.000 1.053 60 V CA -0.603 61.517 62.300 -0.301 0.000 0.987 60 V CB 0.862 32.589 31.823 -0.160 0.000 1.006 60 V HN 0.802 nan 8.190 nan 0.000 0.472 61 Y N 1.034 121.400 120.300 0.110 0.000 2.618 61 Y HA 0.616 5.166 4.550 -0.000 0.000 0.326 61 Y C 1.382 177.320 175.900 0.063 0.000 1.168 61 Y CA -0.513 57.636 58.100 0.082 0.000 1.269 61 Y CB 0.768 39.276 38.460 0.079 0.000 1.388 61 Y HN 0.552 nan 8.280 nan 0.000 0.528 62 A N -0.295 122.667 122.820 0.236 0.000 2.019 62 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 62 A C 1.775 179.435 177.584 0.127 0.000 1.164 62 A CA 1.902 54.019 52.037 0.133 0.000 0.644 62 A CB -0.693 18.365 19.000 0.096 0.000 0.805 62 A HN 0.860 nan 8.150 nan 0.000 0.449 63 D N -0.840 119.662 120.400 0.170 0.000 2.378 63 D HA -0.143 4.497 4.640 -0.000 0.000 0.222 63 D C 0.813 177.204 176.300 0.151 0.000 0.980 63 D CA 0.749 54.836 54.000 0.145 0.000 0.907 63 D CB -0.092 40.803 40.800 0.158 0.000 0.899 63 D HN 0.477 nan 8.370 nan 0.000 0.527 64 R N -0.980 119.615 120.500 0.159 0.000 3.785 64 R HA -0.167 4.173 4.340 -0.000 0.000 0.476 64 R C 0.804 177.233 176.300 0.214 0.000 0.905 64 R CA 0.910 57.087 56.100 0.128 0.000 1.412 64 R CB -2.231 28.124 30.300 0.092 0.000 2.077 64 R HN 0.098 nan 8.270 nan 0.000 0.504 65 S N -0.108 115.756 115.700 0.273 0.000 2.633 65 S HA 0.635 5.105 4.470 -0.000 0.000 0.257 65 S C -0.146 174.691 174.600 0.393 0.000 1.265 65 S CA 0.053 58.455 58.200 0.336 0.000 0.980 65 S CB 0.504 63.861 63.200 0.262 0.000 1.017 65 S HN 0.291 nan 8.310 nan 0.000 0.577 66 F N -1.511 118.465 119.950 0.043 0.000 2.770 66 F HA 0.647 5.174 4.527 -0.000 0.000 0.313 66 F C -0.723 175.131 175.800 0.090 0.000 1.154 66 F CA -0.737 57.188 58.000 -0.125 0.000 0.923 66 F CB 0.980 39.880 39.000 -0.168 0.000 1.301 66 F HN 0.646 nan 8.300 nan 0.000 0.449 67 T N -0.330 114.312 114.554 0.148 0.000 2.896 67 T HA 0.894 5.244 4.350 -0.000 0.000 0.297 67 T C -1.363 173.546 174.700 0.348 0.000 1.108 67 T CA -0.737 61.482 62.100 0.197 0.000 1.004 67 T CB 2.366 71.321 68.868 0.145 0.000 1.159 67 T HN 1.372 nan 8.240 nan 0.000 0.499 68 F N -0.338 119.670 119.950 0.097 0.000 2.608 68 F HA 0.711 5.238 4.527 0.000 0.000 0.309 68 F C -1.041 174.831 175.800 0.120 0.000 1.103 68 F CA -1.798 56.260 58.000 0.096 0.000 0.954 68 F CB 1.122 40.242 39.000 0.199 0.000 1.267 68 F HN 0.589 nan 8.300 nan 0.000 0.444 69 V N -0.203 119.809 119.914 0.163 0.000 2.357 69 V HA 0.622 4.742 4.120 -0.000 0.000 0.284 69 V C -0.130 176.078 176.094 0.190 0.000 1.018 69 V CA -0.389 61.969 62.300 0.098 0.000 0.841 69 V CB 0.655 32.525 31.823 0.078 0.000 0.991 69 V HN 1.096 nan 8.190 nan 0.000 0.437 70 T N 5.371 120.043 114.554 0.196 0.000 2.737 70 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 70 T C 0.255 175.041 174.700 0.143 0.000 0.922 70 T CA -0.090 62.158 62.100 0.246 0.000 1.079 70 T CB 0.044 69.059 68.868 0.246 0.000 0.892 70 T HN 0.920 nan 8.240 nan 0.000 0.514 71 K N 2.532 123.016 120.400 0.140 0.000 2.617 71 K HA 0.476 4.796 4.320 -0.000 0.000 0.298 71 K C 0.426 177.078 176.600 0.085 0.000 0.984 71 K CA -0.809 55.536 56.287 0.096 0.000 1.299 71 K CB 0.129 32.681 32.500 0.088 0.000 1.608 71 K HN 0.508 nan 8.250 nan 0.000 0.730 72 T N 2.269 116.864 114.554 0.068 0.000 2.902 72 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 72 T C -2.604 172.132 174.700 0.060 0.000 1.009 72 T CA -2.575 59.560 62.100 0.057 0.000 1.051 72 T CB 1.052 69.945 68.868 0.042 0.000 0.999 72 T HN 0.197 nan 8.240 nan 0.000 0.474 73 P HA 0.183 nan 4.420 nan 0.000 0.267 73 P C -2.691 174.635 177.300 0.044 0.000 1.200 73 P CA -1.119 62.014 63.100 0.055 0.000 0.772 73 P CB -0.738 30.991 31.700 0.048 0.000 0.855 74 P HA -0.096 nan 4.420 nan 0.000 0.266 74 P C 0.866 178.183 177.300 0.027 0.000 1.186 74 P CA 0.561 63.681 63.100 0.033 0.000 0.767 74 P CB 0.106 31.824 31.700 0.030 0.000 0.820 75 A N 3.647 126.482 122.820 0.024 0.000 1.933 75 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 75 A C 2.128 179.723 177.584 0.018 0.000 1.175 75 A CA 2.048 54.097 52.037 0.020 0.000 0.628 75 A CB -1.584 17.427 19.000 0.018 0.000 0.814 75 A HN 0.557 nan 8.150 nan 0.000 0.444 76 A N -0.392 122.439 122.820 0.017 0.000 1.883 76 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 76 A C 2.244 179.837 177.584 0.015 0.000 1.186 76 A CA 1.979 54.025 52.037 0.015 0.000 0.624 76 A CB -1.034 17.975 19.000 0.014 0.000 0.822 76 A HN 0.420 nan 8.150 nan 0.000 0.444 77 V N 0.196 120.121 119.914 0.018 0.000 2.295 77 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 77 V C 2.569 178.674 176.094 0.018 0.000 1.049 77 V CA 1.965 64.276 62.300 0.019 0.000 1.024 77 V CB -0.888 30.950 31.823 0.024 0.000 0.648 77 V HN 0.571 nan 8.190 nan 0.000 0.447 78 L N -0.659 120.575 121.223 0.019 0.000 2.079 78 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 78 L C 2.414 179.292 176.870 0.014 0.000 1.081 78 L CA 1.509 56.360 54.840 0.017 0.000 0.752 78 L CB -0.568 41.502 42.059 0.018 0.000 0.896 78 L HN 0.322 nan 8.230 nan 0.000 0.433 79 L N -0.583 120.648 121.223 0.013 0.000 2.093 79 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 79 L C 2.623 179.499 176.870 0.010 0.000 1.085 79 L CA 1.191 56.038 54.840 0.011 0.000 0.755 79 L CB -0.444 41.621 42.059 0.011 0.000 0.904 79 L HN 0.227 nan 8.230 nan 0.000 0.435 80 K N 0.376 120.783 120.400 0.011 0.000 2.057 80 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 80 K C 2.130 178.735 176.600 0.009 0.000 1.049 80 K CA 1.361 57.654 56.287 0.010 0.000 0.931 80 K CB -0.048 32.458 32.500 0.011 0.000 0.714 80 K HN 0.305 nan 8.250 nan 0.000 0.440 81 K N 0.591 120.997 120.400 0.010 0.000 2.001 81 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 81 K C 2.335 178.940 176.600 0.008 0.000 1.048 81 K CA 1.269 57.562 56.287 0.009 0.000 0.932 81 K CB -0.261 32.245 32.500 0.011 0.000 0.715 81 K HN 0.094 nan 8.250 nan 0.000 0.437 82 A N 1.758 124.583 122.820 0.008 0.000 1.917 82 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 82 A C 2.381 179.968 177.584 0.006 0.000 1.182 82 A CA 2.151 54.193 52.037 0.007 0.000 0.633 82 A CB -0.801 18.204 19.000 0.008 0.000 0.819 82 A HN 0.381 nan 8.150 nan 0.000 0.448 83 A N -2.109 120.715 122.820 0.007 0.000 2.119 83 A HA 0.368 4.688 4.320 -0.000 0.000 0.216 83 A C 2.004 179.592 177.584 0.005 0.000 1.152 83 A CA 1.385 53.425 52.037 0.006 0.000 0.708 83 A CB -0.985 18.019 19.000 0.006 0.000 0.805 83 A HN 2.023 nan 8.150 nan 0.000 0.460 84 G N -0.459 108.345 108.800 0.006 0.000 2.143 84 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 84 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 84 G C 0.263 175.167 174.900 0.005 0.000 0.991 84 G CA 0.498 45.602 45.100 0.005 0.000 0.689 84 G HN 1.315 nan 8.290 nan 0.000 0.522 85 I N -3.998 116.576 120.570 0.006 0.000 2.918 85 I HA 0.755 4.925 4.170 -0.000 0.000 0.316 85 I C 1.117 177.238 176.117 0.006 0.000 1.001 85 I CA -1.247 60.056 61.300 0.006 0.000 1.142 85 I CB 1.083 39.087 38.000 0.006 0.000 1.356 85 I HN -0.109 nan 8.210 nan 0.000 0.524 86 K N 0.689 121.092 120.400 0.006 0.000 2.287 86 K HA 0.226 4.546 4.320 -0.000 0.000 0.199 86 K C 0.723 177.326 176.600 0.007 0.000 1.061 86 K CA 0.344 56.635 56.287 0.006 0.000 0.976 86 K CB 0.481 32.984 32.500 0.005 0.000 0.898 86 K HN 0.701 nan 8.250 nan 0.000 0.492 87 S N -0.936 114.768 115.700 0.006 0.000 2.740 87 S HA 0.568 5.038 4.470 -0.000 0.000 0.300 87 S C 0.147 174.751 174.600 0.006 0.000 1.147 87 S CA -0.647 57.556 58.200 0.006 0.000 0.871 87 S CB 1.294 64.497 63.200 0.005 0.000 1.173 87 S HN 0.240 nan 8.310 nan 0.000 0.510 88 G N 0.988 109.791 108.800 0.005 0.000 2.608 88 G HA2 0.263 4.223 3.960 -0.000 0.000 0.212 88 G HA3 0.263 4.223 3.960 -0.000 0.000 0.212 88 G C 0.805 175.707 174.900 0.004 0.000 1.572 88 G CA 0.505 45.608 45.100 0.005 0.000 1.064 88 G HN 1.245 nan 8.290 nan 0.000 0.556 89 S N -2.453 113.250 115.700 0.004 0.000 2.666 89 S HA 0.415 4.885 4.470 -0.000 0.000 0.239 89 S C 1.721 176.323 174.600 0.003 0.000 1.031 89 S CA 0.811 59.013 58.200 0.003 0.000 1.015 89 S CB 0.572 63.774 63.200 0.003 0.000 0.981 89 S HN 2.206 nan 8.310 nan 0.000 0.547 90 G N 2.314 111.116 108.800 0.003 0.000 4.148 90 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.221 90 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.221 90 G C 0.092 174.993 174.900 0.002 0.000 1.373 90 G CA 0.607 45.708 45.100 0.002 0.000 0.940 90 G HN 0.549 nan 8.290 nan 0.000 0.610 91 K N 2.419 122.820 120.400 0.002 0.000 2.602 91 K HA 0.539 4.859 4.320 -0.000 0.000 0.201 91 K C -2.529 174.072 176.600 0.003 0.000 1.070 91 K CA -1.877 54.412 56.287 0.002 0.000 1.026 91 K CB 1.512 34.013 32.500 0.002 0.000 1.534 91 K HN 0.291 nan 8.250 nan 0.000 0.560 92 P HA -0.079 nan 4.420 nan 0.000 0.268 92 P C -0.081 177.221 177.300 0.003 0.000 1.189 92 P CA 0.630 63.732 63.100 0.003 0.000 0.771 92 P CB 0.383 32.085 31.700 0.004 0.000 0.822 93 N N -0.860 117.842 118.700 0.003 0.000 2.649 93 N HA -0.314 4.426 4.740 -0.000 0.000 0.214 93 N C 1.224 176.735 175.510 0.003 0.000 1.042 93 N CA 1.701 54.753 53.050 0.003 0.000 1.906 93 N CB -1.139 37.350 38.487 0.003 0.000 0.898 93 N HN 0.466 nan 8.380 nan 0.000 0.532 94 K N 1.444 121.846 120.400 0.002 0.000 2.044 94 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 94 K C -0.207 176.394 176.600 0.002 0.000 1.049 94 K CA 1.627 57.915 56.287 0.002 0.000 0.945 94 K CB 0.154 32.655 32.500 0.002 0.000 0.724 94 K HN 0.215 nan 8.250 nan 0.000 0.440 95 D N 0.635 121.036 120.400 0.002 0.000 2.696 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 95 D C -1.633 174.669 176.300 0.003 0.000 1.188 95 D CA -0.771 53.231 54.000 0.002 0.000 0.876 95 D CB 1.118 41.920 40.800 0.002 0.000 1.334 95 D HN 0.127 nan 8.370 nan 0.000 0.540 96 K N 2.006 122.408 120.400 0.003 0.000 2.234 96 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 96 K C 0.689 177.291 176.600 0.003 0.000 1.039 96 K CA -0.757 55.532 56.287 0.003 0.000 0.928 96 K CB 1.834 34.336 32.500 0.003 0.000 1.039 96 K HN 0.239 nan 8.250 nan 0.000 0.470 97 V N -0.292 119.624 119.914 0.003 0.000 3.471 97 V HA 0.329 4.449 4.120 -0.000 0.000 0.258 97 V C 0.687 176.783 176.094 0.004 0.000 1.192 97 V CA 0.676 62.978 62.300 0.003 0.000 1.116 97 V CB -0.195 31.630 31.823 0.004 0.000 0.792 97 V HN 0.890 nan 8.190 nan 0.000 0.459 98 G N 0.547 109.349 108.800 0.004 0.000 2.645 98 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 98 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 98 G C -1.691 173.212 174.900 0.004 0.000 1.415 98 G CA -0.525 44.577 45.100 0.004 0.000 0.785 98 G HN 0.408 nan 8.290 nan 0.000 0.483 99 K N -0.663 119.740 120.400 0.004 0.000 2.508 99 K HA 0.766 5.086 4.320 -0.000 0.000 0.260 99 K C -1.722 174.881 176.600 0.005 0.000 0.949 99 K CA -0.831 55.459 56.287 0.004 0.000 0.834 99 K CB 2.190 34.692 32.500 0.004 0.000 1.365 99 K HN 0.533 nan 8.250 nan 0.000 0.437 100 I N 1.374 121.947 120.570 0.005 0.000 2.607 100 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 100 I C -0.060 176.060 176.117 0.005 0.000 1.129 100 I CA -0.902 60.401 61.300 0.005 0.000 1.042 100 I CB 2.522 40.526 38.000 0.006 0.000 1.242 100 I HN 0.845 nan 8.210 nan 0.000 0.421 101 S N 5.398 121.101 115.700 0.005 0.000 2.576 101 S HA 0.290 4.760 4.470 -0.000 0.000 0.276 101 S C 1.131 175.734 174.600 0.005 0.000 1.339 101 S CA -0.585 57.617 58.200 0.004 0.000 1.039 101 S CB 1.365 64.568 63.200 0.004 0.000 0.902 101 S HN 0.592 nan 8.310 nan 0.000 0.516 102 R N 1.487 121.989 120.500 0.004 0.000 2.159 102 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 102 R C 2.358 178.661 176.300 0.005 0.000 1.131 102 R CA 1.403 57.506 56.100 0.005 0.000 0.982 102 R CB -1.428 28.874 30.300 0.004 0.000 0.868 102 R HN 0.883 nan 8.270 nan 0.000 0.453 103 A N 0.971 123.794 122.820 0.005 0.000 1.898 103 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 103 A C 2.121 179.708 177.584 0.005 0.000 1.181 103 A CA 0.996 53.036 52.037 0.005 0.000 0.620 103 A CB -0.315 18.687 19.000 0.004 0.000 0.819 103 A HN 0.328 nan 8.150 nan 0.000 0.442 104 Q N -0.264 119.540 119.800 0.005 0.000 2.061 104 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 104 Q C 2.083 178.087 176.000 0.007 0.000 0.984 104 Q CA 1.515 57.322 55.803 0.006 0.000 0.846 104 Q CB -0.405 28.337 28.738 0.006 0.000 0.902 104 Q HN 0.673 nan 8.270 nan 0.000 0.421 105 L N 0.592 121.820 121.223 0.007 0.000 2.079 105 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 105 L C 2.451 179.326 176.870 0.008 0.000 1.081 105 L CA 1.375 56.220 54.840 0.008 0.000 0.752 105 L CB -0.522 41.542 42.059 0.007 0.000 0.896 105 L HN 0.335 nan 8.230 nan 0.000 0.433 106 Q N -0.197 119.607 119.800 0.007 0.000 2.124 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 106 Q C 2.073 178.077 176.000 0.008 0.000 0.977 106 Q CA 1.404 57.211 55.803 0.007 0.000 0.850 106 Q CB -0.072 28.669 28.738 0.006 0.000 0.901 106 Q HN 0.592 nan 8.270 nan 0.000 0.429 107 E N 0.591 120.795 120.200 0.008 0.000 2.072 107 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 107 E C 1.974 178.580 176.600 0.010 0.000 0.985 107 E CA 0.836 57.241 56.400 0.008 0.000 0.801 107 E CB -0.037 29.668 29.700 0.007 0.000 0.750 107 E HN 0.370 nan 8.360 nan 0.000 0.452 108 I N 1.179 121.755 120.570 0.010 0.000 2.315 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 108 I C 2.514 178.639 176.117 0.013 0.000 1.117 108 I CA 0.725 62.032 61.300 0.012 0.000 1.404 108 I CB -0.273 37.734 38.000 0.012 0.000 1.071 108 I HN 0.056 nan 8.210 nan 0.000 0.419 109 A N 0.243 123.070 122.820 0.012 0.000 1.969 109 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 109 A C 2.243 179.835 177.584 0.013 0.000 1.169 109 A CA 1.566 53.610 52.037 0.012 0.000 0.635 109 A CB -0.437 18.569 19.000 0.011 0.000 0.810 109 A HN 0.390 nan 8.150 nan 0.000 0.445 110 Q N -0.386 119.421 119.800 0.011 0.000 2.172 110 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 110 Q C 1.846 177.853 176.000 0.013 0.000 0.964 110 Q CA 2.242 58.052 55.803 0.011 0.000 0.855 110 Q CB -0.622 28.122 28.738 0.009 0.000 0.918 110 Q HN 0.538 nan 8.270 nan 0.000 0.444 111 T N 0.491 115.054 114.554 0.014 0.000 2.851 111 T HA -0.005 4.345 4.350 -0.000 0.000 0.262 111 T C 1.277 175.990 174.700 0.020 0.000 1.043 111 T CA 0.992 63.102 62.100 0.016 0.000 1.140 111 T CB 0.031 68.909 68.868 0.017 0.000 0.872 111 T HN 0.148 nan 8.240 nan 0.000 0.446 112 K N 1.522 121.934 120.400 0.021 0.000 2.418 112 K HA 0.317 4.637 4.320 -0.000 0.000 0.195 112 K C 2.448 179.062 176.600 0.023 0.000 1.035 112 K CA 0.545 56.846 56.287 0.024 0.000 1.003 112 K CB -0.559 31.954 32.500 0.023 0.000 0.793 112 K HN 0.317 nan 8.250 nan 0.000 0.494 113 A N 2.109 124.941 122.820 0.019 0.000 1.929 113 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 113 A C 2.437 180.033 177.584 0.020 0.000 1.211 113 A CA 2.585 54.633 52.037 0.018 0.000 0.657 113 A CB -0.766 18.242 19.000 0.015 0.000 0.827 113 A HN 0.336 nan 8.150 nan 0.000 0.462 114 A N -0.857 121.976 122.820 0.022 0.000 1.940 114 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 114 A C 1.703 179.305 177.584 0.030 0.000 1.176 114 A CA 1.903 53.955 52.037 0.025 0.000 0.631 114 A CB -0.435 18.581 19.000 0.027 0.000 0.814 114 A HN 0.560 nan 8.150 nan 0.000 0.446 115 D N -1.112 119.308 120.400 0.032 0.000 2.360 115 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 115 D C 0.460 176.779 176.300 0.031 0.000 1.047 115 D CA 0.234 54.256 54.000 0.036 0.000 0.854 115 D CB 0.089 40.914 40.800 0.042 0.000 0.936 115 D HN 0.470 nan 8.370 nan 0.000 0.514 116 M N -0.143 119.473 119.600 0.026 0.000 2.314 116 M HA 0.112 4.592 4.480 -0.000 0.000 0.342 116 M C 1.473 177.784 176.300 0.019 0.000 1.171 116 M CA -0.088 55.225 55.300 0.022 0.000 1.098 116 M CB 1.864 34.476 32.600 0.019 0.000 1.559 116 M HN -0.341 nan 8.290 nan 0.000 0.459 117 T N 1.012 115.576 114.554 0.017 0.000 3.081 117 T HA 0.110 4.460 4.350 -0.000 0.000 0.255 117 T C 0.890 175.598 174.700 0.012 0.000 1.113 117 T CA 0.285 62.394 62.100 0.015 0.000 1.082 117 T CB -0.288 68.588 68.868 0.014 0.000 0.939 117 T HN 0.890 nan 8.240 nan 0.000 0.506 118 G N 0.644 109.451 108.800 0.012 0.000 2.115 118 G HA2 0.277 4.237 3.960 -0.000 0.000 0.244 118 G HA3 0.277 4.237 3.960 -0.000 0.000 0.244 118 G C 1.131 176.036 174.900 0.010 0.000 1.105 118 G CA 0.201 45.307 45.100 0.011 0.000 0.893 118 G HN 0.462 nan 8.290 nan 0.000 0.443 119 A N 2.583 125.408 122.820 0.008 0.000 1.897 119 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 119 A C 1.224 178.812 177.584 0.007 0.000 1.181 119 A CA 1.746 53.788 52.037 0.008 0.000 0.620 119 A CB -0.157 18.847 19.000 0.006 0.000 0.821 119 A HN 0.808 nan 8.150 nan 0.000 0.443 120 D N -2.202 118.202 120.400 0.007 0.000 2.450 120 D HA 0.408 5.048 4.640 -0.000 0.000 0.238 120 D C 1.114 177.418 176.300 0.007 0.000 1.020 120 D CA -0.328 53.676 54.000 0.007 0.000 1.010 120 D CB 0.458 41.261 40.800 0.006 0.000 1.342 120 D HN 0.066 nan 8.370 nan 0.000 0.530 121 I N -1.534 119.040 120.570 0.007 0.000 2.264 121 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 121 I C 1.173 177.294 176.117 0.007 0.000 1.111 121 I CA 1.428 62.733 61.300 0.007 0.000 1.382 121 I CB -1.418 36.586 38.000 0.006 0.000 1.060 121 I HN 0.332 nan 8.210 nan 0.000 0.418 122 E N 2.278 122.482 120.200 0.006 0.000 2.058 122 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 122 E C 2.472 179.076 176.600 0.006 0.000 0.997 122 E CA 2.115 58.519 56.400 0.006 0.000 0.801 122 E CB -0.592 29.111 29.700 0.005 0.000 0.746 122 E HN 0.659 nan 8.360 nan 0.000 0.450 123 A N 0.642 123.467 122.820 0.007 0.000 1.865 123 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 123 A C 2.248 179.837 177.584 0.008 0.000 1.191 123 A CA 2.019 54.060 52.037 0.007 0.000 0.623 123 A CB -0.612 18.393 19.000 0.007 0.000 0.826 123 A HN 0.192 nan 8.150 nan 0.000 0.444 124 M N -0.882 118.723 119.600 0.009 0.000 2.108 124 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 124 M C 2.273 178.579 176.300 0.010 0.000 1.066 124 M CA 2.038 57.345 55.300 0.010 0.000 1.107 124 M CB -0.854 31.752 32.600 0.011 0.000 1.356 124 M HN 0.454 nan 8.290 nan 0.000 0.406 125 T N -0.190 114.370 114.554 0.009 0.000 2.720 125 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 125 T C 1.866 176.571 174.700 0.008 0.000 1.037 125 T CA 1.298 63.403 62.100 0.008 0.000 1.144 125 T CB -0.310 68.563 68.868 0.007 0.000 0.864 125 T HN 0.363 nan 8.240 nan 0.000 0.444 126 R N 0.637 121.141 120.500 0.008 0.000 2.092 126 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 126 R C 2.689 178.994 176.300 0.008 0.000 1.119 126 R CA 1.223 57.328 56.100 0.007 0.000 0.970 126 R CB -0.258 30.046 30.300 0.007 0.000 0.864 126 R HN 0.264 nan 8.270 nan 0.000 0.440 127 S N 0.830 116.535 115.700 0.009 0.000 2.387 127 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 127 S C 1.821 176.427 174.600 0.010 0.000 1.035 127 S CA 1.323 59.529 58.200 0.010 0.000 1.014 127 S CB -0.143 63.063 63.200 0.011 0.000 0.836 127 S HN 0.332 nan 8.310 nan 0.000 0.466 128 I N 1.119 121.695 120.570 0.011 0.000 2.500 128 I HA -0.083 4.087 4.170 -0.000 0.000 0.252 128 I C 2.347 178.469 176.117 0.010 0.000 1.142 128 I CA 0.846 62.152 61.300 0.011 0.000 1.451 128 I CB -0.369 37.638 38.000 0.012 0.000 1.093 128 I HN 0.299 nan 8.210 nan 0.000 0.430 129 E N 1.120 121.325 120.200 0.008 0.000 2.118 129 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 129 E C 2.281 178.885 176.600 0.007 0.000 0.992 129 E CA 1.265 57.669 56.400 0.007 0.000 0.804 129 E CB -0.288 29.416 29.700 0.007 0.000 0.741 129 E HN 0.584 nan 8.360 nan 0.000 0.458 130 G N 1.004 109.809 108.800 0.007 0.000 2.443 130 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 130 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 130 G C 1.750 176.654 174.900 0.008 0.000 1.131 130 G CA 1.380 46.485 45.100 0.007 0.000 0.775 130 G HN 0.391 nan 8.290 nan 0.000 0.547 131 T N -1.264 113.296 114.554 0.009 0.000 2.896 131 T HA 0.291 4.641 4.350 -0.000 0.000 0.263 131 T C 2.566 177.271 174.700 0.009 0.000 1.050 131 T CA 1.547 63.653 62.100 0.009 0.000 1.140 131 T CB -0.243 68.632 68.868 0.011 0.000 0.877 131 T HN 0.247 nan 8.240 nan 0.000 0.457 132 A N 2.241 125.066 122.820 0.008 0.000 1.873 132 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 132 A C 2.586 180.174 177.584 0.006 0.000 1.186 132 A CA 1.228 53.270 52.037 0.007 0.000 0.616 132 A CB -0.654 18.350 19.000 0.007 0.000 0.823 132 A HN 0.553 nan 8.150 nan 0.000 0.442 133 R N 0.008 120.511 120.500 0.006 0.000 2.193 133 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 133 R C 1.960 178.263 176.300 0.005 0.000 1.110 133 R CA 1.370 57.473 56.100 0.005 0.000 0.988 133 R CB -0.275 30.029 30.300 0.005 0.000 0.871 133 R HN 0.474 nan 8.270 nan 0.000 0.458 134 S N 0.348 116.051 115.700 0.006 0.000 2.501 134 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 134 S C 1.586 176.189 174.600 0.006 0.000 0.997 134 S CA 0.593 58.796 58.200 0.006 0.000 0.919 134 S CB 0.239 63.443 63.200 0.006 0.000 0.778 134 S HN 0.249 nan 8.310 nan 0.000 0.523 135 M N 0.309 119.913 119.600 0.006 0.000 2.441 135 M HA 0.230 4.710 4.480 -0.000 0.000 0.244 135 M C 1.308 177.612 176.300 0.005 0.000 1.122 135 M CA 0.292 55.595 55.300 0.006 0.000 1.041 135 M CB 0.362 32.967 32.600 0.007 0.000 1.438 135 M HN 0.389 nan 8.290 nan 0.000 0.484 136 G N 2.002 110.805 108.800 0.005 0.000 2.147 136 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 136 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 136 G C -0.201 174.702 174.900 0.005 0.000 1.005 136 G CA -0.264 44.838 45.100 0.004 0.000 0.713 136 G HN 0.412 nan 8.290 nan 0.000 0.515 137 L N 0.958 122.184 121.223 0.005 0.000 2.262 137 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 137 L C 0.859 177.732 176.870 0.005 0.000 1.035 137 L CA -1.140 53.703 54.840 0.005 0.000 0.820 137 L CB 1.513 43.575 42.059 0.006 0.000 1.204 137 L HN -0.042 nan 8.230 nan 0.000 0.424 138 V N 4.025 123.942 119.914 0.004 0.000 3.003 138 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 138 V C 0.274 176.371 176.094 0.004 0.000 1.078 138 V CA -0.450 61.852 62.300 0.004 0.000 1.083 138 V CB 1.979 33.804 31.823 0.004 0.000 1.039 138 V HN 0.427 nan 8.190 nan 0.000 0.481 139 V N 3.352 123.268 119.914 0.004 0.000 2.443 139 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 139 V C -0.340 175.757 176.094 0.004 0.000 1.021 139 V CA -0.679 61.623 62.300 0.004 0.000 0.848 139 V CB 1.712 33.538 31.823 0.005 0.000 0.998 139 V HN 0.983 nan 8.190 nan 0.000 0.424 140 E N 2.674 122.877 120.200 0.004 0.000 2.134 140 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 140 E C -0.674 175.928 176.600 0.003 0.000 0.959 140 E CA -0.591 55.811 56.400 0.003 0.000 0.783 140 E CB 2.239 31.941 29.700 0.003 0.000 1.095 140 E HN 0.624 nan 8.360 nan 0.000 0.399 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.003 0.000 0.868 141 D CB 0.000 40.802 40.800 0.003 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683