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 1yl3_1_L DATA FIRST_RESID 8 DATA SEQUENCE QIKLQLPAGK ATPAPPVGPA LGQHGVNIME FCKRFNAETA DKAGMILPVV DATA SEQUENCE ITVYEDKSFT FIIKTPPASF LLKKAAGIEK GSSEPKRKIV GKVTRKQIEE DATA SEQUENCE IAKTKMPDLN ANSLEAAMKI IEGTAKSMGI EVV 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.976 176.000 -0.039 0.000 1.003 8 Q CA 0.000 55.714 55.803 -0.148 0.000 1.022 8 Q CB 0.000 28.658 28.738 -0.134 0.000 1.108 9 I N 0.079 120.621 120.570 -0.046 0.000 2.913 9 I HA 0.518 4.688 4.170 -0.000 0.000 0.302 9 I C -0.941 175.150 176.117 -0.043 0.000 1.246 9 I CA -0.753 60.510 61.300 -0.061 0.000 1.010 9 I CB 2.536 40.458 38.000 -0.130 0.000 1.259 9 I HN 0.024 nan 8.210 nan 0.000 0.434 10 K N 4.690 125.056 120.400 -0.057 0.000 2.259 10 K HA 0.905 5.225 4.320 -0.000 0.000 0.252 10 K C -1.546 175.036 176.600 -0.030 0.000 0.936 10 K CA -0.646 55.629 56.287 -0.021 0.000 0.810 10 K CB 2.206 34.693 32.500 -0.022 0.000 1.143 10 K HN 0.423 nan 8.250 nan 0.000 0.427 11 L N 0.720 121.946 121.223 0.007 0.000 2.479 11 L HA 0.463 4.803 4.340 -0.000 0.000 0.255 11 L C -1.119 175.737 176.870 -0.023 0.000 1.026 11 L CA -1.231 53.605 54.840 -0.006 0.000 0.842 11 L CB 2.097 44.180 42.059 0.039 0.000 1.444 11 L HN 0.454 nan 8.230 nan 0.000 0.409 12 Q N 1.803 121.567 119.800 -0.060 0.000 2.340 12 Q HA 0.860 5.200 4.340 -0.000 0.000 0.268 12 Q C -1.490 174.444 176.000 -0.111 0.000 1.031 12 Q CA -0.618 55.126 55.803 -0.099 0.000 0.804 12 Q CB 3.062 31.721 28.738 -0.132 0.000 1.286 12 Q HN 0.429 nan 8.270 nan 0.000 0.448 13 L N 1.987 123.119 121.223 -0.153 0.000 2.479 13 L HA 0.589 4.929 4.340 -0.000 0.000 0.255 13 L C -2.523 174.252 176.870 -0.159 0.000 1.026 13 L CA -2.293 52.450 54.840 -0.161 0.000 0.842 13 L CB 2.754 44.676 42.059 -0.229 0.000 1.444 13 L HN 0.475 nan 8.230 nan 0.000 0.409 14 P HA 0.201 nan 4.420 nan 0.000 0.280 14 P C -0.308 176.945 177.300 -0.078 0.000 1.386 14 P CA -0.095 62.960 63.100 -0.075 0.000 0.899 14 P CB 1.153 32.831 31.700 -0.036 0.000 1.098 15 A N 3.789 126.560 122.820 -0.080 0.000 2.653 15 A HA 0.234 4.554 4.320 -0.000 0.000 0.227 15 A C 1.763 179.329 177.584 -0.030 0.000 1.066 15 A CA 1.220 53.219 52.037 -0.063 0.000 0.771 15 A CB -1.306 17.669 19.000 -0.042 0.000 0.980 15 A HN 0.847 nan 8.150 nan 0.000 0.507 16 G N 0.815 109.606 108.800 -0.014 0.000 2.382 16 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.259 16 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.259 16 G C 0.492 175.401 174.900 0.014 0.000 1.009 16 G CA 1.481 46.584 45.100 0.005 0.000 0.625 16 G HN 1.013 nan 8.290 nan 0.000 0.541 17 K N 0.015 120.419 120.400 0.007 0.000 2.240 17 K HA 0.781 5.101 4.320 -0.000 0.000 0.237 17 K C 0.068 176.695 176.600 0.047 0.000 1.027 17 K CA -0.136 56.163 56.287 0.020 0.000 0.937 17 K CB 1.665 34.169 32.500 0.007 0.000 1.171 17 K HN 1.244 nan 8.250 nan 0.000 0.479 18 A N 0.711 123.575 122.820 0.074 0.000 1.558 18 A HA 0.276 4.596 4.320 -0.000 0.000 0.243 18 A C -0.323 177.337 177.584 0.128 0.000 1.426 18 A CA -0.242 51.882 52.037 0.146 0.000 1.328 18 A CB -0.999 18.122 19.000 0.201 0.000 0.887 18 A HN 0.854 nan 8.150 nan 0.000 0.636 19 T N -1.667 112.951 114.554 0.107 0.000 5.278 19 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 19 T C -2.544 172.185 174.700 0.049 0.000 2.220 19 T CA 0.180 62.325 62.100 0.076 0.000 3.533 19 T CB -2.124 66.781 68.868 0.062 0.000 0.200 19 T HN 0.966 nan 8.240 nan 0.000 0.193 20 P HA 0.497 nan 4.420 nan 0.000 0.263 20 P C 1.597 178.910 177.300 0.022 0.000 1.247 20 P CA 0.581 63.698 63.100 0.028 0.000 0.876 20 P CB 0.791 32.503 31.700 0.021 0.000 0.928 21 A N 8.421 131.252 122.820 0.019 0.000 1.887 21 A HA -0.234 4.086 4.320 -0.000 0.000 0.225 21 A C -0.115 177.475 177.584 0.009 0.000 1.464 21 A CA 2.453 54.497 52.037 0.013 0.000 0.717 21 A CB -2.594 16.412 19.000 0.011 0.000 0.848 21 A HN 0.439 nan 8.150 nan 0.000 0.477 22 P HA -0.154 nan 4.420 nan 0.000 0.214 22 P C -1.221 176.080 177.300 0.001 0.000 1.163 22 P CA 2.702 65.805 63.100 0.004 0.000 0.889 22 P CB -1.116 30.587 31.700 0.004 0.000 0.790 23 P HA 0.057 nan 4.420 nan 0.000 0.234 23 P C 1.489 178.789 177.300 0.001 0.000 1.175 23 P CA 0.755 63.853 63.100 -0.004 0.000 0.801 23 P CB 0.065 31.760 31.700 -0.007 0.000 0.891 24 V N -0.861 119.062 119.914 0.015 0.000 3.605 24 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 24 V C 2.436 178.533 176.094 0.004 0.000 1.386 24 V CA 1.041 63.357 62.300 0.026 0.000 1.053 24 V CB -0.111 31.757 31.823 0.075 0.000 0.857 24 V HN 0.103 nan 8.190 nan 0.000 0.436 25 G N 1.369 110.170 108.800 0.001 0.000 2.456 25 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.213 25 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.213 25 G C -0.479 174.412 174.900 -0.014 0.000 1.215 25 G CA 0.803 45.899 45.100 -0.008 0.000 0.805 25 G HN 0.457 nan 8.290 nan 0.000 0.537 26 P HA -0.078 nan 4.420 nan 0.000 0.200 26 P C 2.170 179.470 177.300 0.000 0.000 1.007 26 P CA 2.009 65.108 63.100 -0.001 0.000 0.916 26 P CB -0.419 31.282 31.700 0.002 0.000 0.696 27 A N -0.218 122.598 122.820 -0.007 0.000 2.766 27 A HA -0.314 4.006 4.320 -0.000 0.000 0.234 27 A C 2.250 179.815 177.584 -0.032 0.000 1.284 27 A CA 2.748 54.766 52.037 -0.031 0.000 1.067 27 A CB -1.852 17.094 19.000 -0.090 0.000 0.598 27 A HN 0.226 nan 8.150 nan 0.000 0.486 28 L N -0.871 120.297 121.223 -0.090 0.000 2.034 28 L HA -0.285 4.055 4.340 -0.000 0.000 0.217 28 L C 2.856 179.657 176.870 -0.115 0.000 1.077 28 L CA 2.020 56.790 54.840 -0.117 0.000 0.769 28 L CB -1.497 40.461 42.059 -0.168 0.000 0.890 28 L HN 0.790 nan 8.230 nan 0.000 0.435 29 G N -0.990 107.746 108.800 -0.107 0.000 2.553 29 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 29 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 29 G C 1.448 176.320 174.900 -0.047 0.000 1.195 29 G CA 0.832 45.874 45.100 -0.096 0.000 0.779 29 G HN 0.437 nan 8.290 nan 0.000 0.577 30 Q N -0.934 118.867 119.800 0.002 0.000 2.079 30 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 30 Q C 2.442 178.458 176.000 0.028 0.000 0.974 30 Q CA 1.291 57.106 55.803 0.019 0.000 0.840 30 Q CB -0.176 28.587 28.738 0.041 0.000 0.898 30 Q HN 0.631 nan 8.270 nan 0.000 0.430 31 H N -1.095 117.936 119.070 -0.065 0.000 2.422 31 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 31 H C 0.924 176.213 175.328 -0.066 0.000 1.098 31 H CA 1.680 57.690 56.048 -0.062 0.000 1.315 31 H CB 0.129 29.853 29.762 -0.065 0.000 1.382 31 H HN 0.434 nan 8.280 nan 0.000 0.523 32 G N -1.298 107.514 108.800 0.020 0.000 2.828 32 G HA2 0.079 4.039 3.960 -0.000 0.000 0.226 32 G HA3 0.079 4.039 3.960 -0.000 0.000 0.226 32 G C -1.068 173.779 174.900 -0.087 0.000 1.090 32 G CA -0.027 45.063 45.100 -0.017 0.000 1.035 32 G HN 0.200 nan 8.290 nan 0.000 0.578 33 V N 0.533 120.318 119.914 -0.214 0.000 2.735 33 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 33 V C -0.426 175.370 176.094 -0.496 0.000 1.061 33 V CA -1.250 60.703 62.300 -0.579 0.000 0.913 33 V CB 2.089 33.433 31.823 -0.799 0.000 1.005 33 V HN 0.243 nan 8.190 nan 0.000 0.428 34 N N 3.101 121.434 118.700 -0.613 0.000 2.767 34 N HA 0.322 5.062 4.740 -0.000 0.000 0.238 34 N C 1.211 176.613 175.510 -0.180 0.000 1.083 34 N CA -0.065 52.883 53.050 -0.171 0.000 0.964 34 N CB 1.133 39.704 38.487 0.141 0.000 1.252 34 N HN 0.629 nan 8.380 nan 0.000 0.512 35 I N 0.787 121.245 120.570 -0.187 0.000 2.143 35 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 35 I C 2.464 178.601 176.117 0.034 0.000 1.068 35 I CA 1.272 62.519 61.300 -0.088 0.000 1.326 35 I CB -0.149 37.821 38.000 -0.050 0.000 1.028 35 I HN 0.453 nan 8.210 nan 0.000 0.412 36 M N 0.445 120.072 119.600 0.046 0.000 2.099 36 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 36 M C 2.257 178.612 176.300 0.091 0.000 1.067 36 M CA 1.826 57.165 55.300 0.065 0.000 1.124 36 M CB -0.811 31.816 32.600 0.045 0.000 1.353 36 M HN 0.249 nan 8.290 nan 0.000 0.410 37 E N -0.734 119.542 120.200 0.126 0.000 2.023 37 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 37 E C 1.898 178.557 176.600 0.099 0.000 1.003 37 E CA 1.582 58.053 56.400 0.118 0.000 0.809 37 E CB -0.224 29.582 29.700 0.177 0.000 0.755 37 E HN 0.348 nan 8.360 nan 0.000 0.449 38 F N 0.775 120.631 119.950 -0.157 0.000 2.095 38 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 38 F C 2.648 178.221 175.800 -0.379 0.000 1.104 38 F CA 0.716 58.515 58.000 -0.335 0.000 1.232 38 F CB -1.083 37.694 39.000 -0.371 0.000 0.987 38 F HN 0.174 nan 8.300 nan 0.000 0.475 39 C N 0.492 119.848 119.300 0.094 0.000 2.388 39 C HA -0.220 4.240 4.460 -0.000 0.000 0.277 39 C C 2.804 177.924 174.990 0.216 0.000 1.210 39 C CA 1.106 60.269 59.018 0.241 0.000 1.743 39 C CB -1.015 26.838 27.740 0.188 0.000 2.047 39 C HN 0.416 nan 8.230 nan 0.000 0.458 40 K N 0.067 120.537 120.400 0.116 0.000 2.063 40 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 40 K C 2.194 178.838 176.600 0.074 0.000 1.048 40 K CA 1.508 57.847 56.287 0.086 0.000 0.928 40 K CB -0.283 32.245 32.500 0.047 0.000 0.713 40 K HN 0.400 nan 8.250 nan 0.000 0.442 41 R N 0.333 120.842 120.500 0.015 0.000 2.091 41 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 41 R C 2.086 178.452 176.300 0.110 0.000 1.136 41 R CA 1.510 57.601 56.100 -0.015 0.000 0.959 41 R CB -0.546 29.667 30.300 -0.145 0.000 0.856 41 R HN 0.202 nan 8.270 nan 0.000 0.437 42 F N 1.114 121.072 119.950 0.013 0.000 2.032 42 F HA -0.411 4.116 4.527 0.000 0.000 0.297 42 F C 2.232 178.041 175.800 0.015 0.000 1.125 42 F CA 1.000 59.016 58.000 0.026 0.000 1.202 42 F CB -0.280 38.753 39.000 0.054 0.000 0.958 42 F HN 0.167 nan 8.300 nan 0.000 0.491 43 N N 0.627 119.463 118.700 0.227 0.000 2.037 43 N HA -0.264 4.476 4.740 -0.000 0.000 0.196 43 N C 1.833 177.390 175.510 0.077 0.000 1.034 43 N CA 1.552 54.667 53.050 0.109 0.000 0.861 43 N CB -0.918 37.620 38.487 0.085 0.000 1.039 43 N HN 0.323 nan 8.380 nan 0.000 0.427 44 A N 1.743 124.607 122.820 0.072 0.000 1.894 44 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 44 A C 2.142 179.753 177.584 0.045 0.000 1.237 44 A CA 1.921 53.983 52.037 0.042 0.000 0.660 44 A CB -0.812 18.204 19.000 0.026 0.000 0.835 44 A HN 0.397 nan 8.150 nan 0.000 0.461 45 E N -1.235 119.009 120.200 0.073 0.000 1.996 45 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 45 E C 2.339 178.958 176.600 0.032 0.000 1.002 45 E CA 2.064 58.500 56.400 0.060 0.000 0.840 45 E CB -0.682 29.079 29.700 0.102 0.000 0.786 45 E HN 0.815 nan 8.360 nan 0.000 0.469 46 T N 0.042 114.606 114.554 0.017 0.000 2.836 46 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 46 T C 1.910 176.609 174.700 -0.002 0.000 1.080 46 T CA 1.276 63.367 62.100 -0.015 0.000 1.128 46 T CB -0.479 68.357 68.868 -0.054 0.000 0.839 46 T HN 0.248 nan 8.240 nan 0.000 0.507 47 A N 1.584 124.411 122.820 0.011 0.000 2.148 47 A HA -0.194 4.126 4.320 -0.000 0.000 0.222 47 A C 2.190 179.778 177.584 0.006 0.000 1.161 47 A CA 1.802 53.845 52.037 0.010 0.000 0.662 47 A CB -0.713 18.295 19.000 0.014 0.000 0.799 47 A HN 0.537 nan 8.150 nan 0.000 0.466 48 D N -0.882 119.520 120.400 0.005 0.000 2.333 48 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 48 D C 0.019 176.320 176.300 0.001 0.000 0.984 48 D CA 0.733 54.735 54.000 0.003 0.000 0.873 48 D CB 0.147 40.950 40.800 0.005 0.000 0.935 48 D HN 0.516 nan 8.370 nan 0.000 0.521 49 K N 0.058 120.457 120.400 -0.001 0.000 3.157 49 K HA 0.455 4.775 4.320 -0.000 0.000 0.173 49 K C -0.898 175.698 176.600 -0.006 0.000 1.127 49 K CA -0.331 55.954 56.287 -0.003 0.000 0.849 49 K CB 1.949 34.447 32.500 -0.004 0.000 1.038 49 K HN -0.135 nan 8.250 nan 0.000 0.603 50 A N 0.304 123.122 122.820 -0.004 0.000 2.310 50 A HA 0.788 5.108 4.320 -0.000 0.000 0.299 50 A C 1.229 178.812 177.584 -0.001 0.000 1.147 50 A CA 0.536 52.570 52.037 -0.005 0.000 0.818 50 A CB 0.466 19.465 19.000 -0.001 0.000 1.096 50 A HN 0.761 nan 8.150 nan 0.000 0.495 51 G N 0.274 109.074 108.800 -0.000 0.000 2.339 51 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.209 51 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.209 51 G C 0.164 175.071 174.900 0.011 0.000 1.015 51 G CA 0.457 45.560 45.100 0.005 0.000 0.635 51 G HN 1.585 nan 8.290 nan 0.000 0.499 52 M N 2.996 122.602 119.600 0.010 0.000 2.149 52 M HA 0.735 5.215 4.480 -0.000 0.000 0.342 52 M C 0.434 176.742 176.300 0.013 0.000 1.068 52 M CA -1.076 54.236 55.300 0.021 0.000 0.991 52 M CB 0.578 33.189 32.600 0.018 0.000 1.596 52 M HN 0.240 nan 8.290 nan 0.000 0.439 53 I N 5.166 125.755 120.570 0.032 0.000 3.003 53 I HA 0.056 4.226 4.170 -0.000 0.000 0.294 53 I C -0.483 175.618 176.117 -0.027 0.000 1.237 53 I CA 0.316 61.616 61.300 -0.001 0.000 1.417 53 I CB -0.081 37.931 38.000 0.021 0.000 1.340 53 I HN 0.634 nan 8.210 nan 0.000 0.594 54 L N 5.474 126.653 121.223 -0.075 0.000 2.424 54 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 54 L C -2.764 174.036 176.870 -0.117 0.000 0.995 54 L CA -1.690 53.101 54.840 -0.083 0.000 0.821 54 L CB 2.698 44.701 42.059 -0.093 0.000 1.383 54 L HN 0.385 nan 8.230 nan 0.000 0.410 55 P HA 0.609 nan 4.420 nan 0.000 0.298 55 P C -1.579 175.701 177.300 -0.033 0.000 1.341 55 P CA -0.743 62.313 63.100 -0.074 0.000 0.988 55 P CB 3.230 34.897 31.700 -0.054 0.000 1.265 56 V N 1.220 121.139 119.914 0.008 0.000 3.114 56 V HA 0.409 4.529 4.120 -0.000 0.000 0.308 56 V C -0.507 175.667 176.094 0.135 0.000 1.168 56 V CA -0.826 61.543 62.300 0.116 0.000 1.015 56 V CB 2.745 34.728 31.823 0.266 0.000 1.050 56 V HN 0.251 nan 8.190 nan 0.000 0.433 57 V N 4.421 124.428 119.914 0.156 0.000 2.444 57 V HA 0.557 4.677 4.120 -0.000 0.000 0.294 57 V C -0.545 175.654 176.094 0.175 0.000 1.022 57 V CA -0.312 62.057 62.300 0.114 0.000 0.850 57 V CB 1.537 33.403 31.823 0.072 0.000 0.992 57 V HN 0.627 nan 8.190 nan 0.000 0.426 58 I N 4.612 125.276 120.570 0.156 0.000 2.406 58 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 58 I C 0.103 176.269 176.117 0.083 0.000 0.999 58 I CA -0.380 61.046 61.300 0.209 0.000 1.124 58 I CB 2.250 40.412 38.000 0.269 0.000 1.289 58 I HN 0.645 nan 8.210 nan 0.000 0.441 59 T N 3.095 117.657 114.554 0.014 0.000 2.829 59 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 59 T C -0.409 174.219 174.700 -0.121 0.000 0.999 59 T CA -0.784 61.138 62.100 -0.298 0.000 0.983 59 T CB 1.830 70.200 68.868 -0.829 0.000 0.968 59 T HN 0.394 nan 8.240 nan 0.000 0.446 60 V N 1.642 121.475 119.914 -0.136 0.000 2.540 60 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 60 V C -0.535 175.536 176.094 -0.039 0.000 1.035 60 V CA -0.940 61.465 62.300 0.176 0.000 0.873 60 V CB 0.686 32.634 31.823 0.208 0.000 0.992 60 V HN 0.901 nan 8.190 nan 0.000 0.428 61 Y N 2.001 122.304 120.300 0.005 0.000 2.488 61 Y HA 0.485 5.035 4.550 -0.000 0.000 0.262 61 Y C 1.517 177.397 175.900 -0.033 0.000 1.108 61 Y CA 0.092 58.145 58.100 -0.078 0.000 1.299 61 Y CB 0.365 38.700 38.460 -0.208 0.000 1.231 61 Y HN 0.632 nan 8.280 nan 0.000 0.507 62 E N -0.151 120.147 120.200 0.163 0.000 4.230 62 E HA 0.178 4.528 4.350 -0.000 0.000 0.218 62 E C -1.191 175.470 176.600 0.101 0.000 1.140 62 E CA 0.180 56.638 56.400 0.098 0.000 1.405 62 E CB 0.050 29.783 29.700 0.055 0.000 1.193 62 E HN 0.397 nan 8.360 nan 0.000 0.423 63 D N -0.072 120.418 120.400 0.150 0.000 2.489 63 D HA 0.078 4.718 4.640 -0.000 0.000 0.343 63 D C -0.848 175.550 176.300 0.164 0.000 1.295 63 D CA -0.172 53.920 54.000 0.153 0.000 0.908 63 D CB 0.545 41.465 40.800 0.201 0.000 1.382 63 D HN 0.069 nan 8.370 nan 0.000 0.468 64 K N 0.251 120.754 120.400 0.171 0.000 3.241 64 K HA -0.089 4.231 4.320 -0.000 0.000 0.270 64 K C -0.845 175.906 176.600 0.251 0.000 1.118 64 K CA 0.725 57.103 56.287 0.151 0.000 0.792 64 K CB -2.157 30.400 32.500 0.095 0.000 1.283 64 K HN 0.331 nan 8.250 nan 0.000 0.480 65 S N -1.656 114.289 115.700 0.407 0.000 2.636 65 S HA 0.856 5.326 4.470 -0.000 0.000 0.266 65 S C -0.184 175.005 174.600 0.982 0.000 1.147 65 S CA -0.544 58.041 58.200 0.643 0.000 0.815 65 S CB 1.813 65.278 63.200 0.440 0.000 1.119 65 S HN 0.327 nan 8.310 nan 0.000 0.470 66 F N -0.857 119.257 119.950 0.275 0.000 2.185 66 F HA 0.079 4.606 4.527 -0.000 0.000 0.318 66 F C 1.004 176.369 175.800 -0.725 0.000 0.610 66 F CA 1.488 59.442 58.000 -0.077 0.000 0.912 66 F CB -1.599 37.642 39.000 0.402 0.000 4.133 66 F HN 1.812 nan 8.300 nan 0.000 0.137 67 T N -4.213 110.438 114.554 0.161 0.000 2.609 67 T HA 0.310 4.660 4.350 -0.000 0.000 0.145 67 T C 0.049 175.059 174.700 0.516 0.000 2.723 67 T CA -0.172 61.958 62.100 0.050 0.000 1.009 67 T CB 0.252 68.888 68.868 -0.388 0.000 2.569 67 T HN 1.407 nan 8.240 nan 0.000 0.249 68 F N 0.020 119.995 119.950 0.042 0.000 2.154 68 F HA 0.168 4.695 4.527 -0.000 0.000 0.656 68 F C -0.941 174.925 175.800 0.110 0.000 1.292 68 F CA 0.263 58.326 58.000 0.105 0.000 1.032 68 F CB -0.795 38.289 39.000 0.140 0.000 2.253 68 F HN 0.822 nan 8.300 nan 0.000 0.195 69 I N 2.257 123.038 120.570 0.352 0.000 2.608 69 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 69 I C -0.891 175.340 176.117 0.190 0.000 1.049 69 I CA -0.771 60.667 61.300 0.230 0.000 1.063 69 I CB 2.266 40.390 38.000 0.207 0.000 1.248 69 I HN 0.089 nan 8.210 nan 0.000 0.424 70 I N 4.735 125.385 120.570 0.133 0.000 2.354 70 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 70 I C -0.429 175.722 176.117 0.057 0.000 0.989 70 I CA -0.580 60.769 61.300 0.081 0.000 1.188 70 I CB 1.345 39.374 38.000 0.050 0.000 1.342 70 I HN 0.487 nan 8.210 nan 0.000 0.457 71 K N 4.358 124.782 120.400 0.040 0.000 2.604 71 K HA 0.250 4.570 4.320 -0.000 0.000 0.247 71 K C -0.363 176.248 176.600 0.018 0.000 0.956 71 K CA -0.632 55.675 56.287 0.033 0.000 0.896 71 K CB 1.767 34.291 32.500 0.040 0.000 1.131 71 K HN 0.810 nan 8.250 nan 0.000 0.440 72 T N 1.830 116.394 114.554 0.017 0.000 2.334 72 T HA -0.127 4.223 4.350 -0.000 0.000 0.575 72 T C -1.756 172.949 174.700 0.009 0.000 1.026 72 T CA -0.877 61.231 62.100 0.013 0.000 3.786 72 T CB -1.167 67.711 68.868 0.016 0.000 0.850 72 T HN 0.352 nan 8.240 nan 0.000 0.237 73 P HA 0.084 nan 4.420 nan 0.000 0.268 73 P C -2.245 175.061 177.300 0.010 0.000 1.189 73 P CA -1.183 61.915 63.100 -0.003 0.000 0.771 73 P CB -0.618 31.081 31.700 -0.002 0.000 0.822 74 P HA -0.168 nan 4.420 nan 0.000 0.252 74 P C 0.987 178.326 177.300 0.064 0.000 1.147 74 P CA 1.045 64.154 63.100 0.015 0.000 0.779 74 P CB -0.256 31.425 31.700 -0.032 0.000 0.733 75 A N 4.444 127.294 122.820 0.051 0.000 1.870 75 A HA -0.333 3.986 4.320 -0.000 0.000 0.219 75 A C 2.493 180.125 177.584 0.081 0.000 1.286 75 A CA 2.708 54.777 52.037 0.054 0.000 0.682 75 A CB -1.763 17.259 19.000 0.038 0.000 0.844 75 A HN 0.492 nan 8.150 nan 0.000 0.460 76 S N -1.359 114.396 115.700 0.090 0.000 2.432 76 S HA -0.303 4.167 4.470 -0.000 0.000 0.266 76 S C 1.649 176.335 174.600 0.142 0.000 1.076 76 S CA 2.464 60.731 58.200 0.111 0.000 1.320 76 S CB -0.805 62.486 63.200 0.152 0.000 1.222 76 S HN 0.510 nan 8.310 nan 0.000 0.439 77 F N 1.715 121.661 119.950 -0.007 0.000 2.120 77 F HA -0.087 4.440 4.527 0.000 0.000 0.300 77 F C 2.253 178.047 175.800 -0.010 0.000 1.095 77 F CA 1.551 59.546 58.000 -0.009 0.000 1.249 77 F CB -0.579 38.414 39.000 -0.012 0.000 0.995 77 F HN 0.237 nan 8.300 nan 0.000 0.480 78 L N -0.623 120.705 121.223 0.174 0.000 1.989 78 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 78 L C 2.559 179.453 176.870 0.040 0.000 1.071 78 L CA 1.450 56.343 54.840 0.088 0.000 0.749 78 L CB -1.052 41.045 42.059 0.062 0.000 0.890 78 L HN 0.227 nan 8.230 nan 0.000 0.431 79 L N 0.456 121.699 121.223 0.033 0.000 1.991 79 L HA -0.361 3.979 4.340 -0.000 0.000 0.221 79 L C 2.832 179.689 176.870 -0.021 0.000 1.079 79 L CA 2.167 57.010 54.840 0.006 0.000 0.778 79 L CB -0.440 41.623 42.059 0.006 0.000 0.893 79 L HN 0.316 nan 8.230 nan 0.000 0.437 80 K N 0.207 120.575 120.400 -0.053 0.000 2.005 80 K HA -0.381 3.939 4.320 -0.000 0.000 0.229 80 K C 2.208 178.761 176.600 -0.078 0.000 1.050 80 K CA 2.712 58.928 56.287 -0.118 0.000 0.994 80 K CB -0.375 31.962 32.500 -0.272 0.000 0.736 80 K HN 0.167 nan 8.250 nan 0.000 0.448 81 K N 0.133 120.502 120.400 -0.051 0.000 2.097 81 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 81 K C 1.913 178.501 176.600 -0.020 0.000 1.052 81 K CA 2.110 58.383 56.287 -0.023 0.000 0.932 81 K CB -0.799 31.708 32.500 0.012 0.000 0.716 81 K HN 0.454 nan 8.250 nan 0.000 0.455 82 A N 0.107 122.918 122.820 -0.014 0.000 1.851 82 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 82 A C 2.372 179.944 177.584 -0.020 0.000 1.195 82 A CA 2.642 54.672 52.037 -0.012 0.000 0.622 82 A CB -1.410 17.586 19.000 -0.007 0.000 0.831 82 A HN 0.448 nan 8.150 nan 0.000 0.444 83 A N -1.533 121.270 122.820 -0.028 0.000 1.869 83 A HA 0.257 4.577 4.320 -0.000 0.000 0.218 83 A C 1.957 179.521 177.584 -0.033 0.000 1.203 83 A CA 2.362 54.379 52.037 -0.032 0.000 0.638 83 A CB -1.249 17.726 19.000 -0.042 0.000 0.831 83 A HN 2.315 nan 8.150 nan 0.000 0.450 84 G N -1.561 107.213 108.800 -0.043 0.000 2.953 84 G HA2 0.119 4.079 3.960 -0.000 0.000 0.203 84 G HA3 0.119 4.079 3.960 -0.000 0.000 0.203 84 G C -0.444 174.427 174.900 -0.049 0.000 1.094 84 G CA -0.015 45.061 45.100 -0.040 0.000 1.016 84 G HN 1.312 nan 8.290 nan 0.000 0.535 85 I N -0.529 119.999 120.570 -0.070 0.000 2.715 85 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 85 I C 0.731 176.780 176.117 -0.113 0.000 1.371 85 I CA -0.928 60.325 61.300 -0.079 0.000 1.056 85 I CB 1.169 39.122 38.000 -0.079 0.000 1.339 85 I HN 0.299 nan 8.210 nan 0.000 0.425 86 E N 5.559 125.705 120.200 -0.090 0.000 3.735 86 E HA -0.067 4.283 4.350 -0.000 0.000 0.510 86 E C 0.296 176.803 176.600 -0.155 0.000 0.698 86 E CA 0.507 56.847 56.400 -0.100 0.000 3.264 86 E CB 0.123 29.793 29.700 -0.050 0.000 1.354 86 E HN 0.529 nan 8.360 nan 0.000 0.441 87 K N -0.054 120.286 120.400 -0.100 0.000 2.251 87 K HA 0.095 4.415 4.320 -0.000 0.000 0.247 87 K C 0.361 176.889 176.600 -0.121 0.000 1.098 87 K CA 0.296 56.524 56.287 -0.098 0.000 0.800 87 K CB -0.215 32.266 32.500 -0.031 0.000 1.086 87 K HN 0.354 nan 8.250 nan 0.000 0.520 88 G N -0.404 108.350 108.800 -0.077 0.000 2.415 88 G HA2 0.230 4.190 3.960 -0.000 0.000 0.327 88 G HA3 0.230 4.190 3.960 -0.000 0.000 0.327 88 G C 0.747 175.625 174.900 -0.036 0.000 1.182 88 G CA -0.078 44.982 45.100 -0.067 0.000 0.924 88 G HN 0.592 nan 8.290 nan 0.000 0.470 89 S N 2.400 118.079 115.700 -0.036 0.000 2.513 89 S HA -0.322 4.148 4.470 -0.000 0.000 0.311 89 S C 1.671 176.262 174.600 -0.014 0.000 1.227 89 S CA 3.114 61.300 58.200 -0.023 0.000 1.234 89 S CB -0.452 62.736 63.200 -0.020 0.000 1.244 89 S HN 1.298 nan 8.310 nan 0.000 0.445 90 S N -0.738 114.956 115.700 -0.009 0.000 2.455 90 S HA 0.168 4.638 4.470 -0.000 0.000 0.110 90 S C -0.868 173.733 174.600 0.002 0.000 0.603 90 S CA 0.065 58.264 58.200 -0.002 0.000 1.510 90 S CB 0.124 63.322 63.200 -0.003 0.000 0.940 90 S HN 0.766 nan 8.310 nan 0.000 0.267 91 E N 1.107 121.307 120.200 -0.000 0.000 2.381 91 E HA 0.318 4.668 4.350 -0.000 0.000 0.286 91 E C -3.170 173.430 176.600 0.000 0.000 0.960 91 E CA -1.570 54.831 56.400 0.002 0.000 0.793 91 E CB 3.067 32.769 29.700 0.003 0.000 1.225 91 E HN 0.102 nan 8.360 nan 0.000 0.420 92 P HA 0.087 nan 4.420 nan 0.000 0.278 92 P C -0.015 177.286 177.300 0.001 0.000 1.258 92 P CA -0.268 62.833 63.100 0.001 0.000 0.811 92 P CB 0.805 32.507 31.700 0.004 0.000 1.063 93 K N -0.612 119.788 120.400 -0.000 0.000 3.076 93 K HA -0.228 4.092 4.320 -0.000 0.000 0.291 93 K C 1.176 177.775 176.600 -0.000 0.000 1.118 93 K CA 1.493 57.780 56.287 -0.000 0.000 0.866 93 K CB -0.837 31.664 32.500 0.001 0.000 1.216 93 K HN 0.646 nan 8.250 nan 0.000 0.444 94 R N 0.024 120.524 120.500 -0.001 0.000 2.507 94 R HA 0.108 4.448 4.340 -0.000 0.000 0.230 94 R C 1.561 177.860 176.300 -0.002 0.000 0.897 94 R CA 0.539 56.639 56.100 -0.001 0.000 1.006 94 R CB 0.483 30.784 30.300 0.000 0.000 1.341 94 R HN 0.055 nan 8.270 nan 0.000 0.604 95 K N 0.440 120.838 120.400 -0.003 0.000 2.477 95 K HA 0.298 4.618 4.320 -0.000 0.000 0.208 95 K C -0.214 176.382 176.600 -0.007 0.000 1.117 95 K CA -0.242 56.041 56.287 -0.005 0.000 1.039 95 K CB 0.662 33.158 32.500 -0.006 0.000 0.937 95 K HN 0.046 nan 8.250 nan 0.000 0.570 96 I N 2.761 123.328 120.570 -0.006 0.000 3.450 96 I HA -0.224 3.946 4.170 -0.000 0.000 0.336 96 I C 0.274 176.386 176.117 -0.008 0.000 1.252 96 I CA 0.915 62.211 61.300 -0.007 0.000 1.427 96 I CB 0.357 38.354 38.000 -0.005 0.000 1.367 96 I HN 0.200 nan 8.210 nan 0.000 0.485 97 V N 2.801 122.708 119.914 -0.011 0.000 4.200 97 V HA 0.227 4.347 4.120 -0.000 0.000 0.332 97 V C 0.580 176.665 176.094 -0.015 0.000 1.744 97 V CA 0.114 62.407 62.300 -0.012 0.000 1.469 97 V CB -0.215 31.601 31.823 -0.012 0.000 1.024 97 V HN 0.666 nan 8.190 nan 0.000 0.397 98 G N 1.969 110.759 108.800 -0.018 0.000 2.977 98 G HA2 0.505 4.465 3.960 -0.000 0.000 0.306 98 G HA3 0.505 4.465 3.960 -0.000 0.000 0.306 98 G C -0.178 174.711 174.900 -0.018 0.000 0.885 98 G CA -0.432 44.655 45.100 -0.022 0.000 1.649 98 G HN 0.368 nan 8.290 nan 0.000 0.514 99 K N 0.790 121.182 120.400 -0.015 0.000 2.322 99 K HA 0.500 4.820 4.320 -0.000 0.000 0.283 99 K C 0.175 176.768 176.600 -0.013 0.000 1.042 99 K CA -0.177 56.103 56.287 -0.012 0.000 0.958 99 K CB 1.809 34.303 32.500 -0.010 0.000 0.984 99 K HN 0.194 nan 8.250 nan 0.000 0.473 100 V N 0.609 120.517 119.914 -0.011 0.000 3.164 100 V HA 0.550 4.670 4.120 -0.000 0.000 0.313 100 V C -0.238 175.851 176.094 -0.008 0.000 1.188 100 V CA -1.025 61.269 62.300 -0.011 0.000 1.058 100 V CB 2.301 34.117 31.823 -0.012 0.000 1.110 100 V HN 0.938 nan 8.190 nan 0.000 0.453 101 T N -1.768 112.782 114.554 -0.007 0.000 2.888 101 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 101 T C 0.712 175.410 174.700 -0.003 0.000 1.017 101 T CA -0.654 61.443 62.100 -0.005 0.000 1.022 101 T CB 1.909 70.775 68.868 -0.005 0.000 1.013 101 T HN 0.530 nan 8.240 nan 0.000 0.465 102 R N 1.064 121.562 120.500 -0.002 0.000 2.205 102 R HA -0.126 4.214 4.340 -0.000 0.000 0.221 102 R C 2.233 178.533 176.300 -0.001 0.000 1.101 102 R CA 1.688 57.788 56.100 -0.001 0.000 0.869 102 R CB -0.490 29.810 30.300 -0.001 0.000 0.815 102 R HN 0.639 nan 8.270 nan 0.000 0.434 103 K N 1.124 121.523 120.400 -0.001 0.000 1.974 103 K HA -0.351 3.969 4.320 -0.000 0.000 0.233 103 K C 1.905 178.505 176.600 -0.000 0.000 1.017 103 K CA 2.174 58.461 56.287 -0.000 0.000 1.030 103 K CB -1.347 31.153 32.500 -0.001 0.000 0.728 103 K HN 0.502 nan 8.250 nan 0.000 0.455 104 Q N 1.194 120.993 119.800 -0.001 0.000 2.142 104 Q HA -0.248 4.092 4.340 -0.000 0.000 0.213 104 Q C 2.206 178.206 176.000 -0.000 0.000 1.004 104 Q CA 2.152 57.954 55.803 -0.001 0.000 0.883 104 Q CB -0.343 28.393 28.738 -0.003 0.000 0.939 104 Q HN 0.476 nan 8.270 nan 0.000 0.413 105 I N 0.676 121.246 120.570 -0.001 0.000 2.052 105 I HA -0.321 3.849 4.170 -0.000 0.000 0.235 105 I C 2.368 178.487 176.117 0.003 0.000 1.046 105 I CA 2.115 63.416 61.300 0.001 0.000 1.308 105 I CB -0.387 37.614 38.000 0.000 0.000 1.031 105 I HN 0.290 nan 8.210 nan 0.000 0.395 106 E N 0.765 120.967 120.200 0.002 0.000 2.147 106 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 106 E C 1.796 178.399 176.600 0.004 0.000 1.005 106 E CA 1.871 58.273 56.400 0.003 0.000 0.810 106 E CB -0.291 29.410 29.700 0.003 0.000 0.736 106 E HN 0.684 nan 8.360 nan 0.000 0.460 107 E N 0.849 121.051 120.200 0.003 0.000 2.017 107 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 107 E C 2.031 178.634 176.600 0.004 0.000 0.997 107 E CA 1.349 57.751 56.400 0.003 0.000 0.804 107 E CB -0.694 29.007 29.700 0.002 0.000 0.757 107 E HN 0.199 nan 8.360 nan 0.000 0.448 108 I N 1.678 122.250 120.570 0.004 0.000 2.181 108 I HA -0.401 3.769 4.170 -0.000 0.000 0.247 108 I C 2.634 178.756 176.117 0.008 0.000 1.081 108 I CA 1.430 62.733 61.300 0.006 0.000 1.340 108 I CB -0.656 37.347 38.000 0.006 0.000 1.036 108 I HN 0.312 nan 8.210 nan 0.000 0.417 109 A N 1.240 124.064 122.820 0.007 0.000 1.842 109 A HA -0.298 4.021 4.320 -0.000 0.000 0.217 109 A C 2.249 179.838 177.584 0.008 0.000 1.206 109 A CA 2.407 54.449 52.037 0.009 0.000 0.630 109 A CB -0.796 18.209 19.000 0.008 0.000 0.839 109 A HN 0.385 nan 8.150 nan 0.000 0.447 110 K N -0.589 119.815 120.400 0.007 0.000 2.117 110 K HA -0.261 4.059 4.320 -0.000 0.000 0.215 110 K C 2.131 178.735 176.600 0.008 0.000 1.053 110 K CA 2.383 58.674 56.287 0.007 0.000 0.935 110 K CB -0.957 31.547 32.500 0.006 0.000 0.719 110 K HN 0.802 nan 8.250 nan 0.000 0.460 111 T N -0.255 114.303 114.554 0.008 0.000 2.737 111 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 111 T C 1.924 176.630 174.700 0.010 0.000 1.038 111 T CA 1.351 63.456 62.100 0.008 0.000 1.144 111 T CB -0.162 68.710 68.868 0.008 0.000 0.866 111 T HN 0.237 nan 8.240 nan 0.000 0.434 112 K N 0.258 120.665 120.400 0.011 0.000 2.288 112 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 112 K C 2.158 178.766 176.600 0.013 0.000 1.048 112 K CA 0.511 56.806 56.287 0.013 0.000 0.956 112 K CB -0.319 32.190 32.500 0.015 0.000 0.746 112 K HN 0.120 nan 8.250 nan 0.000 0.461 113 M N 0.669 120.276 119.600 0.012 0.000 2.211 113 M HA -0.256 4.224 4.480 -0.000 0.000 0.244 113 M C -1.222 175.086 176.300 0.013 0.000 1.077 113 M CA 1.987 57.294 55.300 0.012 0.000 1.053 113 M CB -2.547 30.060 32.600 0.011 0.000 1.347 113 M HN 0.112 nan 8.290 nan 0.000 0.395 114 P HA -0.197 nan 4.420 nan 0.000 0.216 114 P C 0.806 178.117 177.300 0.018 0.000 1.057 114 P CA 1.699 64.809 63.100 0.017 0.000 0.932 114 P CB -0.437 31.273 31.700 0.018 0.000 0.567 115 D N -1.448 118.964 120.400 0.020 0.000 2.421 115 D HA -0.103 4.537 4.640 -0.000 0.000 0.223 115 D C 0.650 176.960 176.300 0.018 0.000 0.979 115 D CA 0.167 54.180 54.000 0.021 0.000 0.959 115 D CB -0.429 40.385 40.800 0.022 0.000 0.874 115 D HN -0.104 nan 8.370 nan 0.000 0.513 116 L N 1.068 122.301 121.223 0.016 0.000 2.395 116 L HA 0.227 4.567 4.340 -0.000 0.000 0.269 116 L C -0.378 176.500 176.870 0.014 0.000 1.133 116 L CA -0.424 54.424 54.840 0.015 0.000 0.812 116 L CB 0.318 42.385 42.059 0.014 0.000 1.125 116 L HN -0.032 nan 8.230 nan 0.000 0.452 117 N N 3.232 121.939 118.700 0.013 0.000 2.024 117 N HA -0.041 4.699 4.740 -0.000 0.000 0.282 117 N C 1.039 176.556 175.510 0.011 0.000 1.234 117 N CA 0.949 54.006 53.050 0.012 0.000 0.817 117 N CB -0.117 38.376 38.487 0.010 0.000 1.051 117 N HN 0.864 nan 8.380 nan 0.000 0.478 118 A N 2.732 125.558 122.820 0.011 0.000 4.689 118 A HA -0.318 4.002 4.320 -0.000 0.000 0.656 118 A C 0.448 178.038 177.584 0.011 0.000 1.423 118 A CA 2.032 54.075 52.037 0.011 0.000 2.108 118 A CB -0.681 18.324 19.000 0.009 0.000 1.483 118 A HN 0.894 nan 8.150 nan 0.000 0.733 119 N N -1.250 117.455 118.700 0.010 0.000 2.581 119 N HA 0.292 5.032 4.740 -0.000 0.000 0.274 119 N C -1.047 174.468 175.510 0.008 0.000 1.629 119 N CA 0.615 53.670 53.050 0.009 0.000 0.884 119 N CB 0.927 39.420 38.487 0.009 0.000 1.423 119 N HN 0.705 nan 8.380 nan 0.000 0.507 120 S N 0.839 116.543 115.700 0.008 0.000 2.561 120 S HA 0.474 4.944 4.470 -0.000 0.000 0.303 120 S C 1.349 175.953 174.600 0.006 0.000 1.110 120 S CA -0.583 57.620 58.200 0.007 0.000 1.034 120 S CB 0.904 64.108 63.200 0.006 0.000 1.010 120 S HN 0.227 nan 8.310 nan 0.000 0.482 121 L N 3.640 124.867 121.223 0.006 0.000 2.013 121 L HA -0.282 4.058 4.340 -0.000 0.000 0.239 121 L C 2.535 179.408 176.870 0.005 0.000 1.100 121 L CA 2.241 57.084 54.840 0.005 0.000 0.826 121 L CB -1.147 40.914 42.059 0.005 0.000 0.921 121 L HN 0.767 nan 8.230 nan 0.000 0.445 122 E N -0.066 120.137 120.200 0.005 0.000 2.160 122 E HA -0.394 3.956 4.350 -0.000 0.000 0.237 122 E C 2.098 178.702 176.600 0.006 0.000 1.069 122 E CA 1.842 58.244 56.400 0.005 0.000 0.950 122 E CB -0.455 29.248 29.700 0.005 0.000 0.832 122 E HN 0.590 nan 8.360 nan 0.000 0.496 123 A N 1.258 124.081 122.820 0.006 0.000 1.873 123 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 123 A C 2.397 179.986 177.584 0.008 0.000 1.193 123 A CA 2.579 54.620 52.037 0.007 0.000 0.629 123 A CB -1.059 17.945 19.000 0.007 0.000 0.826 123 A HN 0.384 nan 8.150 nan 0.000 0.447 124 A N -0.411 122.414 122.820 0.008 0.000 1.834 124 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 124 A C 2.210 179.799 177.584 0.008 0.000 1.203 124 A CA 2.491 54.533 52.037 0.009 0.000 0.621 124 A CB -0.661 18.344 19.000 0.009 0.000 0.841 124 A HN 0.488 nan 8.150 nan 0.000 0.446 125 M N -0.180 119.424 119.600 0.007 0.000 2.108 125 M HA -0.216 4.264 4.480 -0.000 0.000 0.257 125 M C 1.858 178.162 176.300 0.007 0.000 1.071 125 M CA 2.028 57.332 55.300 0.006 0.000 1.093 125 M CB -1.600 31.003 32.600 0.005 0.000 1.345 125 M HN 0.414 nan 8.290 nan 0.000 0.403 126 K N 0.754 121.158 120.400 0.007 0.000 2.034 126 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 126 K C 1.974 178.578 176.600 0.008 0.000 1.051 126 K CA 1.763 58.054 56.287 0.007 0.000 0.931 126 K CB -0.581 31.922 32.500 0.006 0.000 0.715 126 K HN 0.278 nan 8.250 nan 0.000 0.446 127 I N 1.109 121.684 120.570 0.009 0.000 2.194 127 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 127 I C 2.217 178.342 176.117 0.013 0.000 1.093 127 I CA 1.368 62.675 61.300 0.011 0.000 1.355 127 I CB -0.464 37.544 38.000 0.012 0.000 1.046 127 I HN 0.162 nan 8.210 nan 0.000 0.413 128 I N 0.558 121.135 120.570 0.011 0.000 2.091 128 I HA -0.332 3.838 4.170 -0.000 0.000 0.239 128 I C 2.829 178.951 176.117 0.009 0.000 1.061 128 I CA 1.929 63.236 61.300 0.011 0.000 1.317 128 I CB -0.676 37.329 38.000 0.008 0.000 1.031 128 I HN 0.423 nan 8.210 nan 0.000 0.401 129 E N 1.751 121.956 120.200 0.007 0.000 2.085 129 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 129 E C 2.107 178.711 176.600 0.007 0.000 0.994 129 E CA 1.890 58.293 56.400 0.005 0.000 0.801 129 E CB -0.504 29.199 29.700 0.004 0.000 0.743 129 E HN 0.489 nan 8.360 nan 0.000 0.453 130 G N 1.003 109.809 108.800 0.009 0.000 2.545 130 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.217 130 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.217 130 G C 1.836 176.744 174.900 0.014 0.000 1.218 130 G CA 2.871 47.978 45.100 0.011 0.000 0.787 130 G HN 0.536 nan 8.290 nan 0.000 0.571 131 T N 0.337 114.902 114.554 0.019 0.000 2.622 131 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 131 T C 2.601 177.314 174.700 0.021 0.000 1.047 131 T CA 2.624 64.740 62.100 0.027 0.000 1.159 131 T CB -0.937 67.952 68.868 0.036 0.000 0.863 131 T HN 0.647 nan 8.240 nan 0.000 0.422 132 A N 2.751 125.579 122.820 0.014 0.000 1.894 132 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 132 A C 2.365 179.950 177.584 0.002 0.000 1.237 132 A CA 2.757 54.796 52.037 0.004 0.000 0.660 132 A CB -1.062 17.939 19.000 0.000 0.000 0.835 132 A HN 0.704 nan 8.150 nan 0.000 0.461 133 K N -0.950 119.453 120.400 0.005 0.000 1.988 133 K HA -0.207 4.113 4.320 -0.000 0.000 0.221 133 K C 2.449 179.054 176.600 0.007 0.000 1.053 133 K CA 1.677 57.966 56.287 0.004 0.000 0.959 133 K CB -0.603 31.901 32.500 0.006 0.000 0.728 133 K HN 0.471 nan 8.250 nan 0.000 0.447 134 S N 0.478 116.186 115.700 0.014 0.000 2.414 134 S HA -0.262 4.208 4.470 -0.000 0.000 0.241 134 S C 1.903 176.516 174.600 0.020 0.000 1.079 134 S CA 1.700 59.912 58.200 0.020 0.000 1.087 134 S CB -0.153 63.064 63.200 0.028 0.000 0.927 134 S HN 0.248 nan 8.310 nan 0.000 0.456 135 M N -0.212 119.398 119.600 0.017 0.000 2.134 135 M HA 0.156 4.636 4.480 -0.000 0.000 0.262 135 M C 1.731 178.026 176.300 -0.009 0.000 1.076 135 M CA 2.134 57.438 55.300 0.006 0.000 1.143 135 M CB -0.645 31.948 32.600 -0.013 0.000 1.346 135 M HN 0.587 nan 8.290 nan 0.000 0.421 136 G N -0.249 108.543 108.800 -0.012 0.000 3.288 136 G HA2 0.021 3.981 3.960 -0.000 0.000 0.219 136 G HA3 0.021 3.981 3.960 -0.000 0.000 0.219 136 G C -0.087 174.801 174.900 -0.019 0.000 0.944 136 G CA -0.420 44.671 45.100 -0.015 0.000 0.854 136 G HN 0.391 nan 8.290 nan 0.000 0.632 137 I N 2.351 122.909 120.570 -0.020 0.000 2.363 137 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 137 I C 0.011 176.122 176.117 -0.011 0.000 1.075 137 I CA 0.129 61.417 61.300 -0.020 0.000 1.333 137 I CB 0.711 38.698 38.000 -0.022 0.000 1.415 137 I HN 0.055 nan 8.210 nan 0.000 0.502 138 E N 6.068 126.262 120.200 -0.011 0.000 2.113 138 E HA 0.265 4.615 4.350 -0.000 0.000 0.273 138 E C -0.507 176.089 176.600 -0.006 0.000 0.924 138 E CA -0.880 55.515 56.400 -0.007 0.000 0.764 138 E CB 2.003 31.698 29.700 -0.007 0.000 1.104 138 E HN 0.514 nan 8.360 nan 0.000 0.406 139 V N 1.870 121.782 119.914 -0.004 0.000 2.420 139 V HA 0.141 4.261 4.120 -0.000 0.000 0.274 139 V C 0.131 176.223 176.094 -0.003 0.000 1.003 139 V CA 0.008 62.306 62.300 -0.003 0.000 1.092 139 V CB -0.507 31.316 31.823 -0.001 0.000 1.002 139 V HN 0.325 nan 8.190 nan 0.000 0.473 140 V N 0.000 119.911 119.914 -0.004 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 140 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556