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 3odi_1_C DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.126 176.094 0.053 0.000 1.182 2 V CA 0.000 62.325 62.300 0.042 0.000 1.235 2 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 N N 4.460 123.200 118.700 0.068 0.000 2.483 3 N HA 0.396 5.134 4.740 -0.004 0.000 0.264 3 N C -2.388 173.158 175.510 0.058 0.000 1.197 3 N CA -0.833 52.264 53.050 0.079 0.000 0.927 3 N CB 0.918 39.477 38.487 0.119 0.000 1.065 3 N HN 0.428 nan 8.380 nan 0.000 0.461 4 P HA 0.244 nan 4.420 nan 0.000 0.274 4 P C -0.580 176.753 177.300 0.054 0.000 1.237 4 P CA -0.199 62.935 63.100 0.056 0.000 0.793 4 P CB 0.671 32.410 31.700 0.064 0.000 0.977 5 T N 0.705 115.300 114.554 0.069 0.000 2.824 5 T HA 0.535 4.882 4.350 -0.004 0.000 0.282 5 T C -0.203 174.578 174.700 0.135 0.000 0.993 5 T CA -0.506 61.644 62.100 0.083 0.000 0.967 5 T CB 1.025 69.932 68.868 0.065 0.000 0.960 5 T HN 0.333 nan 8.240 nan 0.000 0.441 6 V N 0.800 120.820 119.914 0.177 0.000 3.046 6 V HA 0.985 5.103 4.120 -0.004 0.000 0.316 6 V C -1.090 175.164 176.094 0.265 0.000 1.104 6 V CA -1.470 60.953 62.300 0.205 0.000 1.006 6 V CB 1.653 33.575 31.823 0.165 0.000 1.058 6 V HN 0.828 nan 8.190 nan 0.000 0.440 7 F N 0.540 120.589 119.950 0.165 0.000 2.563 7 F HA 0.911 5.435 4.527 -0.005 0.000 0.316 7 F C -1.699 174.352 175.800 0.418 0.000 1.076 7 F CA -1.351 56.738 58.000 0.148 0.000 0.921 7 F CB 1.842 40.897 39.000 0.091 0.000 1.209 7 F HN 0.415 nan 8.300 nan 0.000 0.462 8 F N 2.025 122.140 119.950 0.275 0.000 2.444 8 F HA 0.369 4.893 4.527 -0.005 0.000 0.342 8 F C -0.379 175.608 175.800 0.312 0.000 1.121 8 F CA -1.484 56.660 58.000 0.240 0.000 0.997 8 F CB 1.498 40.729 39.000 0.384 0.000 1.130 8 F HN 0.481 nan 8.300 nan 0.000 0.454 9 D N 4.441 125.129 120.400 0.479 0.000 2.313 9 D HA 0.282 4.919 4.640 -0.004 0.000 0.239 9 D C 0.210 176.650 176.300 0.234 0.000 1.142 9 D CA -0.015 54.184 54.000 0.331 0.000 0.847 9 D CB 1.480 42.461 40.800 0.302 0.000 1.082 9 D HN 0.102 nan 8.370 nan 0.000 0.480 10 I N 1.483 122.174 120.570 0.200 0.000 2.428 10 I HA 0.529 4.696 4.170 -0.004 0.000 0.296 10 I C 0.502 176.673 176.117 0.089 0.000 0.985 10 I CA -0.840 60.553 61.300 0.155 0.000 1.260 10 I CB 1.154 39.235 38.000 0.134 0.000 1.389 10 I HN 0.251 nan 8.210 nan 0.000 0.484 11 A N 5.796 128.652 122.820 0.059 0.000 2.435 11 A HA 0.739 5.057 4.320 -0.004 0.000 0.304 11 A C -1.030 176.521 177.584 -0.054 0.000 1.064 11 A CA -0.522 51.522 52.037 0.011 0.000 0.727 11 A CB 1.724 20.734 19.000 0.016 0.000 1.284 11 A HN 0.379 nan 8.150 nan 0.000 0.415 12 V N 3.440 123.287 119.914 -0.112 0.000 2.370 12 V HA 0.354 4.472 4.120 -0.004 0.000 0.283 12 V C 0.336 176.323 176.094 -0.178 0.000 1.023 12 V CA -0.061 62.081 62.300 -0.263 0.000 0.857 12 V CB 0.512 32.081 31.823 -0.424 0.000 0.985 12 V HN 1.122 nan 8.190 nan 0.000 0.443 13 D N 4.771 125.070 120.400 -0.169 0.000 4.207 13 D HA -0.252 4.386 4.640 -0.004 0.000 0.160 13 D C 1.427 177.694 176.300 -0.055 0.000 0.724 13 D CA 2.277 56.224 54.000 -0.089 0.000 1.104 13 D CB -0.963 39.796 40.800 -0.068 0.000 0.509 13 D HN 0.830 nan 8.370 nan 0.000 0.475 14 G N 0.430 109.207 108.800 -0.037 0.000 3.377 14 G HA2 0.194 4.152 3.960 -0.004 0.000 0.257 14 G HA3 0.194 4.152 3.960 -0.004 0.000 0.257 14 G C -0.162 174.732 174.900 -0.010 0.000 1.038 14 G CA -0.107 44.983 45.100 -0.018 0.000 0.809 14 G HN 0.096 nan 8.290 nan 0.000 0.526 15 E N 1.876 122.065 120.200 -0.018 0.000 2.200 15 E HA 0.288 4.635 4.350 -0.004 0.000 0.283 15 E C -2.556 174.047 176.600 0.004 0.000 1.015 15 E CA -2.460 53.938 56.400 -0.004 0.000 0.819 15 E CB 1.632 31.331 29.700 -0.003 0.000 1.081 15 E HN 0.031 nan 8.360 nan 0.000 0.397 16 P HA -0.036 nan 4.420 nan 0.000 0.263 16 P C 0.321 177.642 177.300 0.035 0.000 1.195 16 P CA 0.026 63.145 63.100 0.032 0.000 0.762 16 P CB 0.555 32.276 31.700 0.034 0.000 0.799 17 L N 3.520 124.770 121.223 0.044 0.000 2.347 17 L HA 0.548 4.886 4.340 -0.004 0.000 0.196 17 L C 0.872 177.775 176.870 0.056 0.000 1.072 17 L CA 1.738 56.611 54.840 0.054 0.000 0.817 17 L CB -0.417 41.678 42.059 0.059 0.000 1.029 17 L HN 0.606 nan 8.230 nan 0.000 0.478 18 G N -0.790 108.048 108.800 0.063 0.000 2.327 18 G HA2 0.231 4.189 3.960 -0.004 0.000 0.291 18 G HA3 0.231 4.189 3.960 -0.004 0.000 0.291 18 G C -1.644 173.305 174.900 0.083 0.000 1.290 18 G CA -0.630 44.505 45.100 0.057 0.000 0.857 18 G HN 0.224 nan 8.290 nan 0.000 0.520 19 R N -0.653 119.885 120.500 0.063 0.000 2.532 19 R HA 0.747 5.084 4.340 -0.004 0.000 0.295 19 R C -1.123 175.194 176.300 0.028 0.000 0.968 19 R CA -0.545 55.610 56.100 0.092 0.000 0.916 19 R CB 1.910 32.244 30.300 0.057 0.000 1.124 19 R HN 0.451 nan 8.270 nan 0.000 0.463 20 V N 3.302 123.230 119.914 0.024 0.000 2.540 20 V HA 0.414 4.532 4.120 -0.004 0.000 0.302 20 V C -0.449 175.403 176.094 -0.403 0.000 1.035 20 V CA -0.715 61.447 62.300 -0.229 0.000 0.873 20 V CB 1.705 33.353 31.823 -0.293 0.000 0.992 20 V HN 0.979 nan 8.190 nan 0.000 0.428 21 S N 3.886 119.284 115.700 -0.504 0.000 2.578 21 S HA 0.890 5.357 4.470 -0.004 0.000 0.301 21 S C -1.151 173.019 174.600 -0.718 0.000 1.091 21 S CA -0.562 57.376 58.200 -0.436 0.000 1.032 21 S CB 1.629 64.749 63.200 -0.134 0.000 1.064 21 S HN 0.340 nan 8.310 nan 0.000 0.508 22 F N 0.292 120.157 119.950 -0.141 0.000 2.565 22 F HA 0.518 5.042 4.527 -0.005 0.000 0.313 22 F C 0.244 175.915 175.800 -0.215 0.000 1.091 22 F CA -0.800 57.056 58.000 -0.240 0.000 0.915 22 F CB 1.872 40.656 39.000 -0.361 0.000 1.208 22 F HN 0.748 nan 8.300 nan 0.000 0.453 23 E N 3.542 123.673 120.200 -0.115 0.000 2.227 23 E HA 0.494 4.841 4.350 -0.004 0.000 0.282 23 E C -1.449 174.877 176.600 -0.458 0.000 1.015 23 E CA -0.496 55.788 56.400 -0.193 0.000 0.823 23 E CB 0.934 30.552 29.700 -0.136 0.000 1.081 23 E HN 0.619 nan 8.360 nan 0.000 0.396 24 L N 4.838 125.894 121.223 -0.279 0.000 2.282 24 L HA 0.313 4.651 4.340 -0.004 0.000 0.288 24 L C -0.439 176.337 176.870 -0.157 0.000 1.033 24 L CA -0.897 53.771 54.840 -0.286 0.000 0.807 24 L CB 0.633 42.688 42.059 -0.008 0.000 1.209 24 L HN 0.617 nan 8.230 nan 0.000 0.423 25 F N 2.305 122.269 119.950 0.022 0.000 2.662 25 F HA 0.165 4.689 4.527 -0.005 0.000 0.365 25 F C 1.534 177.364 175.800 0.050 0.000 1.222 25 F CA -0.522 57.491 58.000 0.021 0.000 1.315 25 F CB -0.597 38.399 39.000 -0.007 0.000 1.711 25 F HN 0.604 nan 8.300 nan 0.000 0.651 26 A N 0.583 123.517 122.820 0.190 0.000 2.125 26 A HA -0.204 4.114 4.320 -0.004 0.000 0.219 26 A C 2.077 179.727 177.584 0.110 0.000 1.156 26 A CA 1.671 53.786 52.037 0.131 0.000 0.671 26 A CB -0.519 18.538 19.000 0.096 0.000 0.794 26 A HN 0.551 nan 8.150 nan 0.000 0.459 27 D N -0.823 119.650 120.400 0.122 0.000 2.347 27 D HA -0.075 4.562 4.640 -0.004 0.000 0.215 27 D C 1.348 177.681 176.300 0.056 0.000 0.976 27 D CA 0.822 54.867 54.000 0.074 0.000 0.884 27 D CB -0.046 40.789 40.800 0.058 0.000 0.915 27 D HN 0.372 nan 8.370 nan 0.000 0.526 28 K N 0.117 120.569 120.400 0.086 0.000 2.367 28 K HA 0.144 4.462 4.320 -0.004 0.000 0.198 28 K C 0.739 177.379 176.600 0.066 0.000 1.132 28 K CA 0.540 56.861 56.287 0.057 0.000 0.941 28 K CB 1.673 34.196 32.500 0.040 0.000 1.052 28 K HN 0.176 nan 8.250 nan 0.000 0.507 29 V N 0.438 120.417 119.914 0.109 0.000 2.462 29 V HA 0.254 4.371 4.120 -0.004 0.000 0.257 29 V C -2.290 173.862 176.094 0.096 0.000 0.944 29 V CA -1.430 60.927 62.300 0.094 0.000 0.903 29 V CB 1.274 33.172 31.823 0.126 0.000 1.128 29 V HN -0.143 nan 8.190 nan 0.000 0.486 30 P HA -0.152 nan 4.420 nan 0.000 0.218 30 P C 1.458 178.789 177.300 0.052 0.000 1.149 30 P CA 1.418 64.553 63.100 0.059 0.000 0.817 30 P CB 0.634 32.355 31.700 0.036 0.000 0.785 31 K N -0.378 120.035 120.400 0.021 0.000 2.057 31 K HA -0.067 4.250 4.320 -0.004 0.000 0.206 31 K C 2.000 178.634 176.600 0.057 0.000 1.050 31 K CA 1.756 58.030 56.287 -0.022 0.000 0.935 31 K CB -0.417 31.980 32.500 -0.170 0.000 0.715 31 K HN -0.001 nan 8.250 nan 0.000 0.439 32 T N 0.745 115.361 114.554 0.103 0.000 2.737 32 T HA -0.090 4.258 4.350 -0.004 0.000 0.265 32 T C 1.885 176.547 174.700 -0.062 0.000 1.038 32 T CA 1.225 63.379 62.100 0.089 0.000 1.144 32 T CB -0.311 68.584 68.868 0.045 0.000 0.866 32 T HN 0.377 nan 8.240 nan 0.000 0.434 33 A N 1.658 124.510 122.820 0.053 0.000 1.883 33 A HA -0.165 4.152 4.320 -0.004 0.000 0.217 33 A C 2.226 179.882 177.584 0.119 0.000 1.186 33 A CA 2.109 54.230 52.037 0.140 0.000 0.624 33 A CB -0.698 18.398 19.000 0.159 0.000 0.822 33 A HN 0.480 nan 8.150 nan 0.000 0.444 34 E N 0.624 120.872 120.200 0.080 0.000 2.085 34 E HA -0.232 4.115 4.350 -0.004 0.000 0.194 34 E C 1.818 178.397 176.600 -0.035 0.000 0.994 34 E CA 1.811 58.236 56.400 0.041 0.000 0.801 34 E CB -0.461 29.278 29.700 0.066 0.000 0.743 34 E HN 0.618 nan 8.360 nan 0.000 0.453 35 N N -0.725 117.943 118.700 -0.054 0.000 2.036 35 N HA -0.206 4.531 4.740 -0.004 0.000 0.195 35 N C 1.649 177.125 175.510 -0.056 0.000 1.037 35 N CA 1.730 54.672 53.050 -0.180 0.000 0.855 35 N CB -0.645 37.752 38.487 -0.151 0.000 1.033 35 N HN 0.275 nan 8.380 nan 0.000 0.423 36 F N 1.337 121.236 119.950 -0.086 0.000 2.134 36 F HA -0.039 4.485 4.527 -0.006 0.000 0.299 36 F C 2.604 178.419 175.800 0.026 0.000 1.097 36 F CA 1.319 59.348 58.000 0.048 0.000 1.264 36 F CB -0.314 38.747 39.000 0.102 0.000 1.001 36 F HN 0.032 nan 8.300 nan 0.000 0.479 37 R N 0.327 120.902 120.500 0.125 0.000 2.082 37 R HA -0.205 4.133 4.340 -0.004 0.000 0.234 37 R C 2.384 178.602 176.300 -0.137 0.000 1.136 37 R CA 1.627 57.737 56.100 0.017 0.000 0.935 37 R CB -0.885 29.441 30.300 0.043 0.000 0.842 37 R HN 0.358 nan 8.270 nan 0.000 0.430 38 A N 0.979 123.689 122.820 -0.183 0.000 1.940 38 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 38 A C 2.259 179.604 177.584 -0.400 0.000 1.176 38 A CA 1.296 53.168 52.037 -0.274 0.000 0.631 38 A CB -0.510 18.310 19.000 -0.299 0.000 0.814 38 A HN 0.368 nan 8.150 nan 0.000 0.446 39 L N -0.583 120.345 121.223 -0.492 0.000 2.156 39 L HA -0.111 4.226 4.340 -0.004 0.000 0.208 39 L C 2.698 179.132 176.870 -0.725 0.000 1.095 39 L CA 1.239 55.617 54.840 -0.771 0.000 0.770 39 L CB -0.266 41.107 42.059 -1.143 0.000 0.914 39 L HN 0.305 nan 8.230 nan 0.000 0.439 40 S N -0.874 114.548 115.700 -0.463 0.000 2.406 40 S HA -0.137 4.331 4.470 -0.004 0.000 0.228 40 S C 2.066 176.533 174.600 -0.221 0.000 1.020 40 S CA 1.649 59.726 58.200 -0.205 0.000 0.965 40 S CB -0.254 62.873 63.200 -0.122 0.000 0.798 40 S HN 0.631 nan 8.310 nan 0.000 0.488 41 T N -1.257 113.159 114.554 -0.229 0.000 3.014 41 T HA 0.274 4.622 4.350 -0.004 0.000 0.263 41 T C 1.622 176.186 174.700 -0.226 0.000 1.078 41 T CA 0.971 62.959 62.100 -0.187 0.000 1.135 41 T CB -0.467 68.314 68.868 -0.145 0.000 0.895 41 T HN 0.562 nan 8.240 nan 0.000 0.480 42 G N 2.479 111.084 108.800 -0.325 0.000 2.160 42 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.251 42 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.251 42 G C 0.573 175.259 174.900 -0.356 0.000 1.008 42 G CA 0.551 45.425 45.100 -0.376 0.000 0.724 42 G HN 0.814 nan 8.290 nan 0.000 0.514 43 E N -0.379 119.623 120.200 -0.329 0.000 2.409 43 E HA -0.027 4.321 4.350 -0.004 0.000 0.198 43 E C 1.619 178.025 176.600 -0.324 0.000 1.024 43 E CA 0.785 57.024 56.400 -0.268 0.000 0.861 43 E CB -0.067 29.510 29.700 -0.205 0.000 0.788 43 E HN 0.356 nan 8.360 nan 0.000 0.521 44 K N 0.096 120.186 120.400 -0.516 0.000 2.404 44 K HA 0.132 4.450 4.320 -0.004 0.000 0.194 44 K C 1.159 177.403 176.600 -0.594 0.000 1.023 44 K CA 0.652 56.575 56.287 -0.606 0.000 1.094 44 K CB 1.081 33.053 32.500 -0.881 0.000 0.841 44 K HN 0.370 nan 8.250 nan 0.000 0.523 45 G N 1.623 110.139 108.800 -0.472 0.000 2.179 45 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.220 45 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.220 45 G C 0.019 174.842 174.900 -0.128 0.000 0.990 45 G CA 0.189 45.156 45.100 -0.222 0.000 0.646 45 G HN 0.350 nan 8.290 nan 0.000 0.517 46 F N -1.923 117.891 119.950 -0.226 0.000 2.685 46 F HA 0.888 5.413 4.527 -0.002 0.000 0.315 46 F C 0.493 175.912 175.800 -0.635 0.000 1.126 46 F CA -0.541 57.249 58.000 -0.350 0.000 0.950 46 F CB 1.182 40.058 39.000 -0.206 0.000 1.360 46 F HN 1.165 nan 8.300 nan 0.000 0.469 47 G N -0.076 108.210 108.800 -0.858 0.000 2.368 47 G HA2 0.116 4.073 3.960 -0.004 0.000 0.269 47 G HA3 0.116 4.073 3.960 -0.004 0.000 0.269 47 G C -1.277 173.068 174.900 -0.925 0.000 1.291 47 G CA -0.498 43.913 45.100 -1.150 0.000 0.903 47 G HN 0.626 nan 8.290 nan 0.000 0.483 48 Y N 0.757 120.783 120.300 -0.455 0.000 2.395 48 Y HA 0.220 4.768 4.550 -0.003 0.000 0.293 48 Y C 1.974 177.729 175.900 -0.242 0.000 1.123 48 Y CA 0.762 58.701 58.100 -0.268 0.000 1.227 48 Y CB -0.087 38.179 38.460 -0.324 0.000 1.012 48 Y HN 0.419 nan 8.280 nan 0.000 0.552 49 K N 0.394 120.729 120.400 -0.108 0.000 2.491 49 K HA 0.171 4.488 4.320 -0.004 0.000 0.279 49 K C 1.216 177.798 176.600 -0.031 0.000 1.026 49 K CA 1.123 57.358 56.287 -0.087 0.000 1.070 49 K CB -0.189 32.254 32.500 -0.094 0.000 0.887 49 K HN 0.520 nan 8.250 nan 0.000 0.481 50 G N 2.258 111.050 108.800 -0.013 0.000 2.241 50 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.244 50 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.244 50 G C 0.123 175.049 174.900 0.045 0.000 0.998 50 G CA 0.381 45.490 45.100 0.015 0.000 0.621 50 G HN 0.905 nan 8.290 nan 0.000 0.519 51 S N -0.149 115.598 115.700 0.077 0.000 2.608 51 S HA 0.582 5.050 4.470 -0.004 0.000 0.261 51 S C 0.829 175.464 174.600 0.059 0.000 1.314 51 S CA 0.268 58.552 58.200 0.140 0.000 0.992 51 S CB 1.427 64.749 63.200 0.203 0.000 0.935 51 S HN 1.911 nan 8.310 nan 0.000 0.564 52 C N -0.161 119.187 119.300 0.081 0.000 2.719 52 C HA 0.827 5.284 4.460 -0.004 0.000 0.327 52 C C -0.659 174.336 174.990 0.008 0.000 1.238 52 C CA -1.342 57.728 59.018 0.087 0.000 1.727 52 C CB -0.222 27.582 27.740 0.106 0.000 2.256 52 C HN 0.728 nan 8.230 nan 0.000 0.489 53 F N 2.752 122.734 119.950 0.054 0.000 2.375 53 F HA 0.316 4.840 4.527 -0.004 0.000 0.362 53 F C 2.001 177.809 175.800 0.013 0.000 1.129 53 F CA -0.063 57.942 58.000 0.009 0.000 1.154 53 F CB 0.271 39.278 39.000 0.011 0.000 1.205 53 F HN 0.814 nan 8.300 nan 0.000 0.513 54 H N 2.163 121.282 119.070 0.082 0.000 2.525 54 H HA 0.188 4.741 4.556 -0.004 0.000 0.275 54 H C 0.332 175.706 175.328 0.076 0.000 0.984 54 H CA 0.199 56.288 56.048 0.068 0.000 1.264 54 H CB 0.404 30.184 29.762 0.030 0.000 1.432 54 H HN 0.467 nan 8.280 nan 0.000 0.549 55 R N 0.869 121.123 120.500 -0.410 0.000 2.500 55 R HA 0.504 4.841 4.340 -0.004 0.000 0.299 55 R C -1.671 174.567 176.300 -0.102 0.000 1.038 55 R CA -0.382 55.577 56.100 -0.236 0.000 0.903 55 R CB 1.153 31.238 30.300 -0.358 0.000 1.177 55 R HN 0.121 nan 8.270 nan 0.000 0.455 56 I N 6.398 126.968 120.570 0.000 0.000 2.439 56 I HA 0.375 4.542 4.170 -0.004 0.000 0.285 56 I C -0.636 175.517 176.117 0.060 0.000 1.021 56 I CA -0.750 60.569 61.300 0.032 0.000 1.091 56 I CB 2.121 40.160 38.000 0.065 0.000 1.242 56 I HN 0.511 nan 8.210 nan 0.000 0.439 57 I N 8.100 128.717 120.570 0.078 0.000 2.382 57 I HA 0.337 4.505 4.170 -0.004 0.000 0.285 57 I C -2.360 173.851 176.117 0.156 0.000 1.007 57 I CA -2.021 59.369 61.300 0.150 0.000 1.142 57 I CB 1.670 39.846 38.000 0.293 0.000 1.289 57 I HN 0.203 nan 8.210 nan 0.000 0.453 58 P HA 0.065 nan 4.420 nan 0.000 0.264 58 P C 0.906 178.284 177.300 0.130 0.000 1.193 58 P CA 0.689 63.845 63.100 0.093 0.000 0.763 58 P CB 0.612 32.343 31.700 0.052 0.000 0.810 59 G N 1.565 110.447 108.800 0.137 0.000 2.176 59 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.253 59 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.253 59 G C 0.246 175.320 174.900 0.290 0.000 0.979 59 G CA 0.217 45.415 45.100 0.164 0.000 0.641 59 G HN 0.512 nan 8.290 nan 0.000 0.530 60 F N 0.471 120.483 119.950 0.103 0.000 2.199 60 F HA 0.749 5.274 4.527 -0.004 0.000 0.244 60 F C 0.489 176.369 175.800 0.133 0.000 1.027 60 F CA 1.488 59.573 58.000 0.142 0.000 1.207 60 F CB 0.214 39.289 39.000 0.125 0.000 1.500 60 F HN 0.539 nan 8.300 nan 0.000 0.622 61 M N -0.344 119.156 119.600 -0.167 0.000 2.895 61 M HA 0.472 4.949 4.480 -0.004 0.000 0.271 61 M C -1.997 174.235 176.300 -0.112 0.000 1.174 61 M CA -1.134 54.031 55.300 -0.226 0.000 0.816 61 M CB 1.560 33.873 32.600 -0.477 0.000 1.647 61 M HN -0.037 nan 8.290 nan 0.000 0.506 62 C N 1.463 120.772 119.300 0.015 0.000 2.303 62 C HA 0.776 5.234 4.460 -0.004 0.000 0.326 62 C C -0.468 174.650 174.990 0.213 0.000 1.285 62 C CA -0.343 58.726 59.018 0.085 0.000 1.675 62 C CB 0.949 28.695 27.740 0.010 0.000 2.289 62 C HN 0.850 nan 8.230 nan 0.000 0.512 63 Q N 1.896 121.755 119.800 0.099 0.000 2.293 63 Q HA 0.650 4.988 4.340 -0.004 0.000 0.261 63 Q C -0.059 175.773 176.000 -0.281 0.000 0.960 63 Q CA -0.039 55.712 55.803 -0.087 0.000 0.882 63 Q CB 1.589 30.176 28.738 -0.251 0.000 1.275 63 Q HN 0.996 nan 8.270 nan 0.000 0.445 64 G N 0.328 108.675 108.800 -0.755 0.000 2.911 64 G HA2 0.603 4.561 3.960 -0.004 0.000 0.299 64 G HA3 0.603 4.561 3.960 -0.004 0.000 0.299 64 G C 0.152 174.475 174.900 -0.962 0.000 1.283 64 G CA -0.206 44.266 45.100 -1.046 0.000 0.805 64 G HN 1.059 nan 8.290 nan 0.000 0.548 65 G N -0.764 107.686 108.800 -0.582 0.000 2.176 65 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.232 65 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.232 65 G C 0.146 175.179 174.900 0.222 0.000 0.986 65 G CA 0.678 45.802 45.100 0.041 0.000 0.643 65 G HN 0.952 nan 8.290 nan 0.000 0.522 66 D N 0.981 121.385 120.400 0.007 0.000 2.483 66 D HA 0.442 5.079 4.640 -0.004 0.000 0.220 66 D C 1.369 177.563 176.300 -0.177 0.000 1.173 66 D CA -0.942 52.961 54.000 -0.163 0.000 0.964 66 D CB -0.747 39.886 40.800 -0.278 0.000 1.046 66 D HN 0.362 nan 8.370 nan 0.000 0.517 67 F N 0.966 120.878 119.950 -0.064 0.000 2.765 67 F HA 0.184 4.708 4.527 -0.004 0.000 0.302 67 F C 1.597 177.232 175.800 -0.275 0.000 1.111 67 F CA 0.227 58.185 58.000 -0.071 0.000 1.359 67 F CB -0.401 38.645 39.000 0.077 0.000 1.097 67 F HN 0.154 nan 8.300 nan 0.000 0.577 68 T N -3.073 111.117 114.554 -0.606 0.000 3.038 68 T HA 0.260 4.607 4.350 -0.004 0.000 0.244 68 T C 1.739 176.103 174.700 -0.560 0.000 1.016 68 T CA -0.053 61.766 62.100 -0.469 0.000 1.098 68 T CB 0.021 68.638 68.868 -0.418 0.000 0.954 68 T HN 0.212 nan 8.240 nan 0.000 0.469 69 R N 0.071 120.207 120.500 -0.607 0.000 2.394 69 R HA 0.206 4.543 4.340 -0.004 0.000 0.220 69 R C 0.074 176.195 176.300 -0.298 0.000 0.887 69 R CA 0.319 56.189 56.100 -0.383 0.000 1.034 69 R CB -0.034 30.119 30.300 -0.244 0.000 1.179 69 R HN 0.566 nan 8.270 nan 0.000 0.561 70 H N 0.969 119.957 119.070 -0.136 0.000 2.899 70 H HA -0.134 4.419 4.556 -0.004 0.000 0.282 70 H C -0.004 175.219 175.328 -0.174 0.000 1.198 70 H CA 1.322 57.303 56.048 -0.110 0.000 1.140 70 H CB -1.874 27.868 29.762 -0.033 0.000 1.317 70 H HN 0.452 nan 8.280 nan 0.000 0.375 71 N N -1.785 116.732 118.700 -0.305 0.000 2.039 71 N HA 0.219 4.957 4.740 -0.004 0.000 0.228 71 N C 1.332 176.471 175.510 -0.618 0.000 1.369 71 N CA 0.765 53.610 53.050 -0.341 0.000 0.806 71 N CB 0.522 38.944 38.487 -0.108 0.000 1.190 71 N HN 0.401 nan 8.380 nan 0.000 0.506 72 G N -0.002 108.254 108.800 -0.907 0.000 2.176 72 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.232 72 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.232 72 G C 0.799 175.576 174.900 -0.206 0.000 0.986 72 G CA 0.729 45.526 45.100 -0.505 0.000 0.643 72 G HN 0.757 nan 8.290 nan 0.000 0.522 73 T N -1.822 112.606 114.554 -0.209 0.000 3.040 73 T HA 0.580 4.928 4.350 -0.004 0.000 0.250 73 T C 1.307 175.912 174.700 -0.159 0.000 1.058 73 T CA 1.192 63.209 62.100 -0.138 0.000 0.988 73 T CB 1.145 69.947 68.868 -0.110 0.000 0.993 73 T HN 1.393 nan 8.240 nan 0.000 0.519 74 G N -0.283 108.382 108.800 -0.224 0.000 3.257 74 G HA2 0.664 4.622 3.960 -0.004 0.000 0.205 74 G HA3 0.664 4.622 3.960 -0.004 0.000 0.205 74 G C 0.143 174.845 174.900 -0.329 0.000 1.234 74 G CA -0.438 44.498 45.100 -0.274 0.000 0.918 74 G HN 1.036 nan 8.290 nan 0.000 0.602 75 G N -1.079 107.400 108.800 -0.536 0.000 2.730 75 G HA2 0.395 4.352 3.960 -0.004 0.000 0.686 75 G HA3 0.395 4.352 3.960 -0.004 0.000 0.686 75 G C -0.568 174.046 174.900 -0.476 0.000 1.343 75 G CA 0.171 44.802 45.100 -0.782 0.000 0.826 75 G HN 1.415 nan 8.290 nan 0.000 0.582 76 K N -1.273 118.889 120.400 -0.397 0.000 2.551 76 K HA 0.781 5.099 4.320 -0.004 0.000 0.269 76 K C 0.171 176.855 176.600 0.139 0.000 0.949 76 K CA -0.360 55.870 56.287 -0.094 0.000 0.849 76 K CB 1.609 33.994 32.500 -0.192 0.000 1.411 76 K HN 1.514 nan 8.250 nan 0.000 0.432 77 S N 0.694 116.503 115.700 0.181 0.000 2.624 77 S HA 0.193 4.661 4.470 -0.004 0.000 0.263 77 S C 1.362 176.005 174.600 0.071 0.000 1.287 77 S CA -0.631 57.676 58.200 0.178 0.000 0.990 77 S CB 0.073 63.459 63.200 0.310 0.000 0.950 77 S HN 0.800 nan 8.310 nan 0.000 0.561 78 I N -1.946 118.500 120.570 -0.207 0.000 3.291 78 I HA 0.108 4.276 4.170 -0.004 0.000 0.279 78 I C 0.589 176.500 176.117 -0.344 0.000 1.294 78 I CA 0.606 61.744 61.300 -0.270 0.000 1.428 78 I CB -0.533 37.140 38.000 -0.545 0.000 1.070 78 I HN 0.578 nan 8.210 nan 0.000 0.478 79 Y N 2.211 122.482 120.300 -0.049 0.000 2.458 79 Y HA 0.600 5.144 4.550 -0.009 0.000 0.256 79 Y C 1.372 177.282 175.900 0.016 0.000 1.159 79 Y CA -0.118 57.944 58.100 -0.063 0.000 1.261 79 Y CB -0.017 38.331 38.460 -0.186 0.000 1.119 79 Y HN 0.373 nan 8.280 nan 0.000 0.524 80 G N 0.614 109.497 108.800 0.139 0.000 2.318 80 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.367 80 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.367 80 G C 0.587 175.547 174.900 0.100 0.000 1.260 80 G CA -0.190 44.971 45.100 0.101 0.000 1.055 80 G HN 0.212 nan 8.290 nan 0.000 0.484 81 E N 0.313 120.551 120.200 0.064 0.000 2.110 81 E HA -0.072 4.276 4.350 -0.004 0.000 0.193 81 E C 0.918 177.569 176.600 0.086 0.000 0.988 81 E CA 1.640 58.063 56.400 0.038 0.000 0.804 81 E CB -0.143 29.561 29.700 0.007 0.000 0.745 81 E HN 0.765 nan 8.360 nan 0.000 0.458 82 K N -0.344 120.138 120.400 0.138 0.000 2.556 82 K HA 0.366 4.683 4.320 -0.004 0.000 0.274 82 K C -1.266 175.508 176.600 0.290 0.000 0.966 82 K CA -0.871 55.519 56.287 0.171 0.000 0.865 82 K CB 1.638 34.175 32.500 0.062 0.000 1.444 82 K HN 0.090 nan 8.250 nan 0.000 0.433 83 F N -1.050 118.941 119.950 0.069 0.000 2.613 83 F HA 0.487 5.014 4.527 0.001 0.000 0.314 83 F C -0.343 175.461 175.800 0.008 0.000 1.075 83 F CA -1.078 56.945 58.000 0.038 0.000 0.945 83 F CB 1.074 40.108 39.000 0.057 0.000 1.310 83 F HN 0.596 nan 8.300 nan 0.000 0.467 84 E N 0.579 120.790 120.200 0.019 0.000 2.392 84 E HA 0.069 4.417 4.350 -0.004 0.000 0.259 84 E C -1.023 175.462 176.600 -0.192 0.000 1.108 84 E CA -0.293 56.056 56.400 -0.086 0.000 0.916 84 E CB 0.324 30.014 29.700 -0.018 0.000 0.989 84 E HN 0.626 nan 8.360 nan 0.000 0.432 85 D N 2.226 122.512 120.400 -0.190 0.000 2.363 85 D HA -0.031 4.607 4.640 -0.004 0.000 0.263 85 D C 0.810 176.936 176.300 -0.290 0.000 1.258 85 D CA 0.234 54.063 54.000 -0.285 0.000 0.907 85 D CB 0.860 41.476 40.800 -0.307 0.000 1.107 85 D HN 0.605 nan 8.370 nan 0.000 0.495 86 E N 2.573 122.643 120.200 -0.216 0.000 2.023 86 E HA -0.234 4.114 4.350 -0.004 0.000 0.196 86 E C 0.225 176.691 176.600 -0.224 0.000 1.003 86 E CA 1.320 57.638 56.400 -0.138 0.000 0.809 86 E CB 0.305 29.980 29.700 -0.041 0.000 0.755 86 E HN 0.677 nan 8.360 nan 0.000 0.449 87 N N -3.268 115.217 118.700 -0.357 0.000 3.261 87 N HA 0.104 4.842 4.740 -0.004 0.000 0.248 87 N C -1.347 173.836 175.510 -0.545 0.000 1.498 87 N CA -0.645 52.174 53.050 -0.385 0.000 0.884 87 N CB -0.008 38.402 38.487 -0.128 0.000 1.428 87 N HN -0.069 nan 8.380 nan 0.000 0.517 88 F N -0.094 119.880 119.950 0.040 0.000 2.850 88 F HA 0.542 5.068 4.527 -0.002 0.000 0.329 88 F C 1.164 176.981 175.800 0.028 0.000 1.182 88 F CA -0.733 57.294 58.000 0.045 0.000 1.270 88 F CB -0.328 38.704 39.000 0.053 0.000 0.979 88 F HN 0.435 nan 8.300 nan 0.000 0.506 89 I N -0.152 120.487 120.570 0.115 0.000 2.163 89 I HA -0.232 3.935 4.170 -0.004 0.000 0.243 89 I C 0.926 177.071 176.117 0.046 0.000 1.085 89 I CA 1.294 62.634 61.300 0.065 0.000 1.347 89 I CB -0.151 37.861 38.000 0.020 0.000 1.044 89 I HN -0.021 nan 8.210 nan 0.000 0.408 90 L N 1.423 122.668 121.223 0.035 0.000 2.375 90 L HA 0.271 4.609 4.340 -0.004 0.000 0.271 90 L C -0.031 176.832 176.870 -0.012 0.000 1.107 90 L CA -0.391 54.440 54.840 -0.015 0.000 0.806 90 L CB 0.492 42.532 42.059 -0.031 0.000 1.146 90 L HN 0.004 nan 8.230 nan 0.000 0.447 91 K N 0.424 120.797 120.400 -0.045 0.000 2.281 91 K HA 0.382 4.700 4.320 -0.004 0.000 0.242 91 K C -0.849 175.691 176.600 -0.101 0.000 0.971 91 K CA -0.984 55.287 56.287 -0.026 0.000 0.834 91 K CB 1.348 33.868 32.500 0.034 0.000 1.181 91 K HN 0.412 nan 8.250 nan 0.000 0.435 92 H N 0.996 120.071 119.070 0.008 0.000 3.224 92 H HA 0.033 4.587 4.556 -0.004 0.000 0.265 92 H C 0.942 176.256 175.328 -0.024 0.000 1.461 92 H CA 0.192 56.226 56.048 -0.022 0.000 1.509 92 H CB -0.198 29.525 29.762 -0.064 0.000 1.686 92 H HN 0.598 nan 8.280 nan 0.000 0.514 93 T N -0.609 113.976 114.554 0.052 0.000 3.057 93 T HA 0.350 4.698 4.350 -0.004 0.000 0.254 93 T C 1.136 175.864 174.700 0.046 0.000 1.094 93 T CA 0.268 62.392 62.100 0.040 0.000 1.088 93 T CB 0.529 69.404 68.868 0.013 0.000 0.934 93 T HN 0.641 nan 8.240 nan 0.000 0.497 94 G N 1.035 109.867 108.800 0.053 0.000 2.317 94 G HA2 0.443 4.401 3.960 -0.004 0.000 0.293 94 G HA3 0.443 4.401 3.960 -0.004 0.000 0.293 94 G C -3.309 171.625 174.900 0.057 0.000 1.287 94 G CA -1.139 43.995 45.100 0.057 0.000 0.850 94 G HN -0.018 nan 8.290 nan 0.000 0.515 95 P HA 0.333 nan 4.420 nan 0.000 0.265 95 P C 1.071 178.391 177.300 0.032 0.000 1.187 95 P CA 2.193 65.324 63.100 0.052 0.000 0.766 95 P CB 0.851 32.578 31.700 0.045 0.000 0.820 96 G N 2.274 111.091 108.800 0.028 0.000 2.241 96 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.244 96 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.244 96 G C 0.270 175.157 174.900 -0.022 0.000 0.998 96 G CA -0.492 44.614 45.100 0.009 0.000 0.621 96 G HN 0.480 nan 8.290 nan 0.000 0.519 97 I N 1.404 121.954 120.570 -0.034 0.000 2.752 97 I HA 0.204 4.371 4.170 -0.004 0.000 0.289 97 I C 0.550 176.514 176.117 -0.256 0.000 1.197 97 I CA -0.062 61.169 61.300 -0.114 0.000 1.432 97 I CB 0.821 38.778 38.000 -0.073 0.000 1.359 97 I HN 0.216 nan 8.210 nan 0.000 0.571 98 L N 7.357 128.301 121.223 -0.465 0.000 2.287 98 L HA 0.472 4.809 4.340 -0.004 0.000 0.287 98 L C -0.131 176.164 176.870 -0.958 0.000 1.022 98 L CA 0.421 54.790 54.840 -0.784 0.000 0.814 98 L CB 1.381 42.748 42.059 -1.153 0.000 1.217 98 L HN 0.641 nan 8.230 nan 0.000 0.420 99 S N 5.106 120.302 115.700 -0.839 0.000 2.588 99 S HA 0.685 5.153 4.470 -0.004 0.000 0.275 99 S C -0.822 173.738 174.600 -0.066 0.000 1.130 99 S CA -0.848 57.050 58.200 -0.504 0.000 0.855 99 S CB 1.155 63.969 63.200 -0.644 0.000 1.116 99 S HN 0.550 nan 8.310 nan 0.000 0.472 100 M N 3.331 123.183 119.600 0.419 0.000 2.146 100 M HA 0.380 4.858 4.480 -0.004 0.000 0.352 100 M C 0.530 177.268 176.300 0.729 0.000 1.343 100 M CA -0.323 55.286 55.300 0.516 0.000 1.115 100 M CB 0.201 32.985 32.600 0.307 0.000 1.657 100 M HN 0.803 nan 8.290 nan 0.000 0.471 101 A N 5.008 128.235 122.820 0.678 0.000 2.386 101 A HA 0.540 4.857 4.320 -0.004 0.000 0.248 101 A C 0.254 178.066 177.584 0.379 0.000 1.082 101 A CA -0.261 52.110 52.037 0.556 0.000 0.789 101 A CB 0.130 19.343 19.000 0.355 0.000 1.025 101 A HN 0.962 nan 8.150 nan 0.000 0.490 102 N N -1.401 117.494 118.700 0.325 0.000 3.344 102 N HA 0.627 5.365 4.740 -0.004 0.000 0.296 102 N C -0.845 174.735 175.510 0.116 0.000 1.571 102 N CA -0.094 53.043 53.050 0.146 0.000 0.844 102 N CB 1.222 39.731 38.487 0.037 0.000 1.718 102 N HN 0.770 nan 8.380 nan 0.000 0.589 103 A N -0.807 122.044 122.820 0.052 0.000 3.105 103 A HA 0.799 5.117 4.320 -0.004 0.000 0.297 103 A C 0.622 178.218 177.584 0.020 0.000 0.977 103 A CA 0.107 52.170 52.037 0.043 0.000 1.020 103 A CB -1.226 17.791 19.000 0.029 0.000 1.098 103 A HN 1.718 nan 8.150 nan 0.000 0.497 104 G N 0.323 109.125 108.800 0.004 0.000 2.592 104 G HA2 0.049 4.006 3.960 -0.004 0.000 0.684 104 G HA3 0.049 4.006 3.960 -0.004 0.000 0.684 104 G C -3.321 171.567 174.900 -0.021 0.000 1.291 104 G CA -0.807 44.286 45.100 -0.011 0.000 0.891 104 G HN 0.246 nan 8.290 nan 0.000 0.544 105 P HA 0.191 nan 4.420 nan 0.000 0.264 105 P C 0.195 177.495 177.300 -0.001 0.000 1.193 105 P CA 0.600 63.713 63.100 0.021 0.000 0.763 105 P CB 0.142 31.864 31.700 0.036 0.000 0.810 106 N N 0.442 119.130 118.700 -0.020 0.000 2.740 106 N HA -0.137 4.600 4.740 -0.004 0.000 0.248 106 N C -0.104 175.361 175.510 -0.075 0.000 1.062 106 N CA 1.511 54.523 53.050 -0.064 0.000 0.704 106 N CB -2.073 36.398 38.487 -0.027 0.000 0.968 106 N HN 0.578 nan 8.380 nan 0.000 0.547 107 T N -4.080 110.419 114.554 -0.092 0.000 3.339 107 T HA 0.144 4.492 4.350 -0.004 0.000 0.292 107 T C 0.208 174.846 174.700 -0.103 0.000 1.012 107 T CA -0.617 61.442 62.100 -0.067 0.000 0.937 107 T CB 0.366 69.219 68.868 -0.024 0.000 1.164 107 T HN 0.058 nan 8.240 nan 0.000 0.509 108 N N 1.530 120.063 118.700 -0.279 0.000 2.483 108 N HA 0.340 5.077 4.740 -0.004 0.000 0.264 108 N C 0.789 176.229 175.510 -0.116 0.000 1.197 108 N CA 0.505 53.332 53.050 -0.372 0.000 0.927 108 N CB 1.627 39.483 38.487 -1.052 0.000 1.065 108 N HN 0.576 nan 8.380 nan 0.000 0.461 109 G N 0.531 109.393 108.800 0.103 0.000 2.667 109 G HA2 0.040 3.998 3.960 -0.004 0.000 0.209 109 G HA3 0.040 3.998 3.960 -0.004 0.000 0.209 109 G C 0.661 175.768 174.900 0.344 0.000 1.963 109 G CA 0.063 45.297 45.100 0.224 0.000 0.728 109 G HN 0.535 nan 8.290 nan 0.000 0.807 110 S N -0.902 114.976 115.700 0.297 0.000 2.604 110 S HA 0.299 4.766 4.470 -0.004 0.000 0.235 110 S C 0.618 175.586 174.600 0.614 0.000 1.043 110 S CA -0.169 58.326 58.200 0.492 0.000 0.997 110 S CB 0.272 63.787 63.200 0.524 0.000 0.956 110 S HN 0.379 nan 8.310 nan 0.000 0.535 111 Q N 1.151 121.176 119.800 0.376 0.000 2.327 111 Q HA 0.576 4.913 4.340 -0.004 0.000 0.254 111 Q C -0.832 175.423 176.000 0.425 0.000 0.952 111 Q CA -0.264 55.709 55.803 0.284 0.000 0.884 111 Q CB 0.745 29.576 28.738 0.156 0.000 1.224 111 Q HN 0.648 nan 8.270 nan 0.000 0.422 112 F N -0.228 119.913 119.950 0.318 0.000 2.685 112 F HA 0.777 5.302 4.527 -0.003 0.000 0.315 112 F C -1.469 174.547 175.800 0.360 0.000 1.126 112 F CA -1.651 56.558 58.000 0.349 0.000 0.950 112 F CB 1.099 40.317 39.000 0.363 0.000 1.360 112 F HN 0.409 nan 8.300 nan 0.000 0.469 113 F N -0.134 120.002 119.950 0.309 0.000 2.601 113 F HA 0.820 5.345 4.527 -0.003 0.000 0.309 113 F C -1.823 174.089 175.800 0.187 0.000 1.089 113 F CA -1.965 56.121 58.000 0.144 0.000 0.940 113 F CB 1.370 40.328 39.000 -0.070 0.000 1.273 113 F HN 0.470 nan 8.300 nan 0.000 0.450 114 I N 2.995 123.742 120.570 0.295 0.000 2.330 114 I HA 0.327 4.495 4.170 -0.004 0.000 0.289 114 I C -0.443 175.756 176.117 0.136 0.000 1.001 114 I CA -0.619 60.778 61.300 0.161 0.000 1.193 114 I CB 1.042 39.212 38.000 0.283 0.000 1.345 114 I HN 0.687 nan 8.210 nan 0.000 0.461 115 C N 3.882 123.233 119.300 0.085 0.000 2.662 115 C HA 0.183 4.641 4.460 -0.004 0.000 0.420 115 C C 1.765 176.808 174.990 0.089 0.000 1.314 115 C CA -0.176 58.911 59.018 0.114 0.000 1.963 115 C CB 0.038 27.851 27.740 0.122 0.000 2.686 115 C HN 0.878 nan 8.230 nan 0.000 0.609 116 T N -1.359 113.257 114.554 0.103 0.000 3.132 116 T HA 0.554 4.901 4.350 -0.004 0.000 0.274 116 T C -0.021 174.751 174.700 0.119 0.000 1.011 116 T CA 0.346 62.502 62.100 0.095 0.000 0.899 116 T CB 0.101 69.019 68.868 0.084 0.000 1.089 116 T HN 1.056 nan 8.240 nan 0.000 0.543 117 A N 0.806 123.716 122.820 0.150 0.000 2.599 117 A HA 0.693 5.011 4.320 -0.004 0.000 0.290 117 A C -1.106 176.560 177.584 0.138 0.000 1.101 117 A CA -1.139 50.992 52.037 0.158 0.000 0.674 117 A CB 1.107 20.241 19.000 0.223 0.000 1.277 117 A HN 0.227 nan 8.150 nan 0.000 0.419 118 K N 0.918 121.390 120.400 0.119 0.000 2.412 118 K HA 0.303 4.620 4.320 -0.004 0.000 0.284 118 K C -0.061 176.536 176.600 -0.006 0.000 1.046 118 K CA 0.932 57.266 56.287 0.079 0.000 0.999 118 K CB 0.170 32.724 32.500 0.090 0.000 0.941 118 K HN 0.722 nan 8.250 nan 0.000 0.474 119 T N 0.648 115.077 114.554 -0.208 0.000 3.377 119 T HA 0.126 4.473 4.350 -0.004 0.000 0.270 119 T C 0.792 174.958 174.700 -0.890 0.000 1.586 119 T CA -0.722 60.804 62.100 -0.957 0.000 1.487 119 T CB 0.665 69.039 68.868 -0.823 0.000 0.994 119 T HN 0.750 nan 8.240 nan 0.000 0.689 120 E N 0.946 120.933 120.200 -0.356 0.000 2.160 120 E HA -0.183 4.164 4.350 -0.004 0.000 0.195 120 E C 1.338 177.908 176.600 -0.051 0.000 0.991 120 E CA 1.797 58.154 56.400 -0.072 0.000 0.810 120 E CB -0.147 29.612 29.700 0.098 0.000 0.742 120 E HN 0.973 nan 8.360 nan 0.000 0.466 121 W N 0.022 121.322 121.300 -0.000 0.000 2.538 121 W HA -0.042 4.616 4.660 -0.003 0.000 0.254 121 W C 1.179 177.687 176.519 -0.018 0.000 1.249 121 W CA 0.283 57.617 57.345 -0.019 0.000 1.253 121 W CB -0.392 29.037 29.460 -0.050 0.000 1.130 121 W HN -0.028 nan 8.180 nan 0.000 0.618 122 L N 0.888 121.827 121.223 -0.472 0.000 2.529 122 L HA 0.091 4.429 4.340 -0.004 0.000 0.223 122 L C 0.416 177.275 176.870 -0.019 0.000 1.113 122 L CA -0.068 54.580 54.840 -0.320 0.000 0.861 122 L CB -0.798 40.785 42.059 -0.795 0.000 1.012 122 L HN -0.223 nan 8.230 nan 0.000 0.461 123 D N 1.225 121.663 120.400 0.063 0.000 2.488 123 D HA 0.195 4.833 4.640 -0.004 0.000 0.238 123 D C 1.314 177.603 176.300 -0.018 0.000 1.138 123 D CA 1.371 55.480 54.000 0.182 0.000 0.873 123 D CB 1.031 41.912 40.800 0.136 0.000 1.183 123 D HN 0.270 nan 8.370 nan 0.000 0.458 124 G N 2.146 110.836 108.800 -0.182 0.000 2.205 124 G HA2 -0.384 3.574 3.960 -0.004 0.000 0.261 124 G HA3 -0.384 3.574 3.960 -0.004 0.000 0.261 124 G C 1.085 175.246 174.900 -1.231 0.000 0.980 124 G CA 0.646 45.267 45.100 -0.798 0.000 0.632 124 G HN 0.527 nan 8.290 nan 0.000 0.533 125 K N -0.694 119.414 120.400 -0.487 0.000 2.436 125 K HA 0.224 4.541 4.320 -0.004 0.000 0.198 125 K C 0.385 176.916 176.600 -0.115 0.000 1.174 125 K CA 0.034 56.155 56.287 -0.277 0.000 0.951 125 K CB 0.495 32.958 32.500 -0.062 0.000 1.040 125 K HN 0.523 nan 8.250 nan 0.000 0.536 126 H N 0.266 119.543 119.070 0.345 0.000 2.600 126 H HA 0.247 4.801 4.556 -0.004 0.000 0.357 126 H C -0.948 174.735 175.328 0.592 0.000 1.106 126 H CA -0.819 55.542 56.048 0.522 0.000 1.193 126 H CB 2.224 32.331 29.762 0.575 0.000 1.594 126 H HN -0.243 nan 8.280 nan 0.000 0.526 127 V N 4.226 124.447 119.914 0.511 0.000 2.405 127 V HA 0.017 4.134 4.120 -0.004 0.000 0.264 127 V C 0.561 176.825 176.094 0.285 0.000 1.048 127 V CA -0.460 62.021 62.300 0.301 0.000 0.966 127 V CB 0.766 32.633 31.823 0.074 0.000 1.015 127 V HN 0.416 nan 8.190 nan 0.000 0.477 128 V N 7.170 127.166 119.914 0.137 0.000 2.488 128 V HA 0.235 4.353 4.120 -0.004 0.000 0.277 128 V C 0.526 176.711 176.094 0.152 0.000 1.046 128 V CA 0.202 62.489 62.300 -0.021 0.000 0.986 128 V CB 0.636 32.329 31.823 -0.217 0.000 0.989 128 V HN 0.944 nan 8.190 nan 0.000 0.475 129 F N 2.019 121.924 119.950 -0.074 0.000 2.915 129 F HA 0.802 5.327 4.527 -0.004 0.000 0.347 129 F C 0.458 176.089 175.800 -0.280 0.000 1.104 129 F CA 0.017 57.982 58.000 -0.058 0.000 1.126 129 F CB 0.207 39.155 39.000 -0.086 0.000 1.145 129 F HN 0.569 nan 8.300 nan 0.000 0.541 130 G N 0.553 108.809 108.800 -0.906 0.000 2.550 130 G HA2 0.523 4.481 3.960 -0.004 0.000 0.293 130 G HA3 0.523 4.481 3.960 -0.004 0.000 0.293 130 G C -2.287 172.082 174.900 -0.885 0.000 1.402 130 G CA -1.047 43.279 45.100 -1.289 0.000 0.784 130 G HN 0.218 nan 8.290 nan 0.000 0.482 131 K N -0.336 119.641 120.400 -0.704 0.000 2.542 131 K HA 0.538 4.856 4.320 -0.004 0.000 0.259 131 K C -0.718 175.820 176.600 -0.103 0.000 0.932 131 K CA -0.684 55.453 56.287 -0.249 0.000 0.820 131 K CB 2.765 35.256 32.500 -0.015 0.000 1.345 131 K HN 0.396 nan 8.250 nan 0.000 0.432 132 V N 4.801 124.696 119.914 -0.033 0.000 2.540 132 V HA -0.050 4.067 4.120 -0.004 0.000 0.297 132 V C 1.093 177.104 176.094 -0.138 0.000 1.024 132 V CA 0.769 62.979 62.300 -0.150 0.000 1.105 132 V CB 0.985 32.724 31.823 -0.139 0.000 0.938 132 V HN 0.815 nan 8.190 nan 0.000 0.482 133 K N 2.964 123.252 120.400 -0.187 0.000 2.118 133 K HA 0.180 4.498 4.320 -0.004 0.000 0.214 133 K C 0.502 177.031 176.600 -0.118 0.000 1.023 133 K CA 0.258 56.476 56.287 -0.115 0.000 0.948 133 K CB 0.211 32.654 32.500 -0.095 0.000 0.851 133 K HN 0.699 nan 8.250 nan 0.000 0.455 134 E N -1.432 118.679 120.200 -0.149 0.000 2.212 134 E HA 0.373 4.721 4.350 -0.004 0.000 0.270 134 E C -0.688 175.819 176.600 -0.155 0.000 0.956 134 E CA 0.217 56.544 56.400 -0.121 0.000 0.825 134 E CB 1.860 31.508 29.700 -0.087 0.000 1.167 134 E HN 0.483 nan 8.360 nan 0.000 0.400 135 G N 2.547 111.285 108.800 -0.103 0.000 2.165 135 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.226 135 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.226 135 G C 0.582 175.430 174.900 -0.086 0.000 1.035 135 G CA 0.396 45.443 45.100 -0.088 0.000 0.744 135 G HN 0.494 nan 8.290 nan 0.000 0.501 136 M N 1.626 121.182 119.600 -0.073 0.000 2.296 136 M HA 0.001 4.479 4.480 -0.004 0.000 0.265 136 M C 2.407 178.693 176.300 -0.024 0.000 1.064 136 M CA 2.289 57.560 55.300 -0.048 0.000 1.109 136 M CB -0.401 32.178 32.600 -0.035 0.000 1.396 136 M HN 0.552 nan 8.290 nan 0.000 0.430 137 N N 0.349 119.036 118.700 -0.021 0.000 2.309 137 N HA -0.164 4.573 4.740 -0.004 0.000 0.182 137 N C 1.429 176.939 175.510 0.000 0.000 1.018 137 N CA 1.487 54.532 53.050 -0.008 0.000 0.876 137 N CB -0.659 37.824 38.487 -0.007 0.000 0.972 137 N HN 0.342 nan 8.380 nan 0.000 0.434 138 I N 1.289 121.857 120.570 -0.003 0.000 2.202 138 I HA -0.121 4.046 4.170 -0.004 0.000 0.242 138 I C 2.470 178.594 176.117 0.010 0.000 1.091 138 I CA 0.464 61.772 61.300 0.013 0.000 1.368 138 I CB -1.201 36.807 38.000 0.014 0.000 1.058 138 I HN -0.050 nan 8.210 nan 0.000 0.410 139 V N 1.064 120.973 119.914 -0.008 0.000 2.332 139 V HA -0.269 3.849 4.120 -0.004 0.000 0.248 139 V C 2.449 178.543 176.094 -0.001 0.000 1.055 139 V CA 1.758 64.050 62.300 -0.013 0.000 1.038 139 V CB -0.815 31.009 31.823 0.002 0.000 0.651 139 V HN 0.415 nan 8.190 nan 0.000 0.450 140 E N 0.169 120.371 120.200 0.005 0.000 2.110 140 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 140 E C 2.282 178.883 176.600 0.002 0.000 0.988 140 E CA 1.248 57.651 56.400 0.005 0.000 0.804 140 E CB -0.325 29.377 29.700 0.002 0.000 0.745 140 E HN 0.624 nan 8.360 nan 0.000 0.458 141 A N 0.529 123.360 122.820 0.018 0.000 1.968 141 A HA -0.133 4.184 4.320 -0.004 0.000 0.217 141 A C 2.064 179.718 177.584 0.117 0.000 1.169 141 A CA 1.005 53.065 52.037 0.038 0.000 0.638 141 A CB -0.308 18.739 19.000 0.078 0.000 0.812 141 A HN 0.132 nan 8.150 nan 0.000 0.446 142 M N -1.050 118.623 119.600 0.122 0.000 2.132 142 M HA -0.151 4.326 4.480 -0.004 0.000 0.263 142 M C 2.090 178.479 176.300 0.148 0.000 1.065 142 M CA 1.790 57.193 55.300 0.171 0.000 1.122 142 M CB -0.333 32.240 32.600 -0.044 0.000 1.365 142 M HN 0.567 nan 8.290 nan 0.000 0.411 143 E N 0.611 120.839 120.200 0.047 0.000 2.130 143 E HA -0.236 4.112 4.350 -0.004 0.000 0.196 143 E C 1.941 178.541 176.600 0.000 0.000 0.998 143 E CA 1.274 57.691 56.400 0.028 0.000 0.806 143 E CB 0.088 29.798 29.700 0.017 0.000 0.738 143 E HN 0.446 nan 8.360 nan 0.000 0.459 144 R N -0.741 119.705 120.500 -0.091 0.000 2.189 144 R HA -0.102 4.236 4.340 -0.004 0.000 0.223 144 R C 1.566 177.678 176.300 -0.314 0.000 1.092 144 R CA 0.781 56.737 56.100 -0.239 0.000 0.989 144 R CB -0.135 29.938 30.300 -0.378 0.000 0.876 144 R HN 0.229 nan 8.270 nan 0.000 0.457 145 F N 0.413 120.367 119.950 0.007 0.000 2.797 145 F HA 0.189 4.713 4.527 -0.004 0.000 0.302 145 F C 1.727 177.539 175.800 0.020 0.000 1.130 145 F CA -0.076 57.932 58.000 0.014 0.000 1.387 145 F CB -0.103 38.905 39.000 0.014 0.000 1.107 145 F HN -0.036 nan 8.300 nan 0.000 0.577 146 G N -0.372 108.510 108.800 0.137 0.000 2.543 146 G HA2 0.510 4.468 3.960 -0.004 0.000 0.290 146 G HA3 0.510 4.468 3.960 -0.004 0.000 0.290 146 G C -0.538 174.404 174.900 0.071 0.000 1.310 146 G CA -0.008 45.153 45.100 0.102 0.000 1.025 146 G HN 0.205 nan 8.290 nan 0.000 0.502 147 S N -2.125 113.616 115.700 0.067 0.000 2.671 147 S HA 0.425 4.893 4.470 -0.004 0.000 0.277 147 S C 0.818 175.452 174.600 0.057 0.000 1.165 147 S CA -0.793 57.439 58.200 0.054 0.000 0.822 147 S CB 1.953 65.184 63.200 0.051 0.000 1.150 147 S HN 0.513 nan 8.310 nan 0.000 0.479 148 R N 0.941 121.467 120.500 0.044 0.000 2.105 148 R HA -0.109 4.228 4.340 -0.004 0.000 0.239 148 R C 1.452 177.779 176.300 0.046 0.000 1.135 148 R CA 1.973 58.097 56.100 0.040 0.000 0.967 148 R CB -0.532 29.778 30.300 0.018 0.000 0.861 148 R HN 0.846 nan 8.270 nan 0.000 0.442 149 N N -1.039 117.687 118.700 0.043 0.000 2.398 149 N HA 0.005 4.743 4.740 -0.004 0.000 0.188 149 N C 1.046 176.591 175.510 0.058 0.000 1.122 149 N CA 1.150 54.227 53.050 0.044 0.000 0.866 149 N CB 0.729 39.237 38.487 0.035 0.000 0.970 149 N HN 0.288 nan 8.380 nan 0.000 0.462 150 G N 0.053 108.892 108.800 0.065 0.000 2.279 150 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.223 150 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.223 150 G C -0.053 174.884 174.900 0.062 0.000 1.015 150 G CA 0.118 45.255 45.100 0.062 0.000 0.621 150 G HN 0.640 nan 8.290 nan 0.000 0.506 151 K N 2.531 122.972 120.400 0.067 0.000 2.484 151 K HA 0.305 4.622 4.320 -0.004 0.000 0.280 151 K C 0.468 177.118 176.600 0.084 0.000 1.013 151 K CA 1.039 57.370 56.287 0.074 0.000 1.029 151 K CB 0.052 32.591 32.500 0.064 0.000 0.902 151 K HN 0.555 nan 8.250 nan 0.000 0.481 152 T N 0.664 115.274 114.554 0.094 0.000 2.882 152 T HA 0.138 4.485 4.350 -0.004 0.000 0.287 152 T C 1.228 175.996 174.700 0.114 0.000 0.992 152 T CA -0.408 61.762 62.100 0.117 0.000 1.076 152 T CB 1.302 70.240 68.868 0.115 0.000 0.961 152 T HN 0.544 nan 8.240 nan 0.000 0.490 153 S N 1.169 116.965 115.700 0.160 0.000 2.496 153 S HA 0.167 4.634 4.470 -0.004 0.000 0.224 153 S C 0.572 175.251 174.600 0.131 0.000 0.996 153 S CA -0.059 58.232 58.200 0.151 0.000 0.927 153 S CB -0.236 63.072 63.200 0.181 0.000 0.774 153 S HN 0.697 nan 8.310 nan 0.000 0.524 154 K N 0.615 121.067 120.400 0.086 0.000 2.480 154 K HA 0.375 4.693 4.320 -0.004 0.000 0.258 154 K C -1.240 175.306 176.600 -0.090 0.000 0.990 154 K CA -0.778 55.471 56.287 -0.063 0.000 0.857 154 K CB 1.736 34.070 32.500 -0.277 0.000 1.384 154 K HN -0.077 nan 8.250 nan 0.000 0.446 155 K N 2.483 122.830 120.400 -0.089 0.000 2.338 155 K HA 0.171 4.488 4.320 -0.004 0.000 0.290 155 K C -0.465 176.089 176.600 -0.076 0.000 1.069 155 K CA -0.246 56.011 56.287 -0.050 0.000 0.941 155 K CB 0.265 32.745 32.500 -0.034 0.000 1.023 155 K HN 0.358 nan 8.250 nan 0.000 0.477 156 I N 3.763 124.329 120.570 -0.008 0.000 2.312 156 I HA 0.178 4.345 4.170 -0.004 0.000 0.290 156 I C 0.369 176.588 176.117 0.171 0.000 1.008 156 I CA -0.289 61.028 61.300 0.028 0.000 1.226 156 I CB 1.123 39.148 38.000 0.040 0.000 1.371 156 I HN 0.446 nan 8.210 nan 0.000 0.468 157 T N 6.997 121.630 114.554 0.132 0.000 2.876 157 T HA 0.593 4.941 4.350 -0.004 0.000 0.289 157 T C 0.142 174.932 174.700 0.150 0.000 1.014 157 T CA -0.402 61.774 62.100 0.127 0.000 0.986 157 T CB 1.676 70.572 68.868 0.046 0.000 1.021 157 T HN 0.271 nan 8.240 nan 0.000 0.458 158 I N 3.629 124.257 120.570 0.098 0.000 2.260 158 I HA 0.238 4.405 4.170 -0.004 0.000 0.297 158 I C 1.549 177.672 176.117 0.011 0.000 1.143 158 I CA -0.369 60.940 61.300 0.015 0.000 1.271 158 I CB 0.705 38.553 38.000 -0.254 0.000 1.461 158 I HN 0.784 nan 8.210 nan 0.000 0.530 159 A N 4.096 126.950 122.820 0.057 0.000 1.972 159 A HA -0.108 4.209 4.320 -0.004 0.000 0.219 159 A C 0.762 178.379 177.584 0.056 0.000 1.169 159 A CA 1.432 53.501 52.037 0.053 0.000 0.635 159 A CB -0.114 18.924 19.000 0.065 0.000 0.810 159 A HN 0.653 nan 8.150 nan 0.000 0.446 160 D N -3.180 117.273 120.400 0.088 0.000 2.609 160 D HA 0.532 5.169 4.640 -0.004 0.000 0.239 160 D C -1.155 175.169 176.300 0.040 0.000 1.229 160 D CA 0.135 54.195 54.000 0.099 0.000 0.808 160 D CB 1.912 42.840 40.800 0.213 0.000 1.448 160 D HN 0.496 nan 8.370 nan 0.000 0.433 161 C N 0.434 119.641 119.300 -0.155 0.000 3.311 161 C HA 1.121 5.578 4.460 -0.004 0.000 0.325 161 C C 0.147 174.688 174.990 -0.748 0.000 1.352 161 C CA -0.067 58.619 59.018 -0.554 0.000 1.308 161 C CB 1.152 28.782 27.740 -0.184 0.000 1.619 161 C HN 0.833 nan 8.230 nan 0.000 0.469 162 G N 0.155 108.283 108.800 -1.119 0.000 2.325 162 G HA2 0.507 4.464 3.960 -0.004 0.000 0.295 162 G HA3 0.507 4.464 3.960 -0.004 0.000 0.295 162 G C -2.370 172.432 174.900 -0.163 0.000 1.274 162 G CA -0.369 44.469 45.100 -0.437 0.000 0.857 162 G HN 1.102 nan 8.290 nan 0.000 0.499 163 Q N -0.008 119.862 119.800 0.116 0.000 2.316 163 Q HA 0.692 5.030 4.340 -0.004 0.000 0.264 163 Q C -0.440 175.714 176.000 0.257 0.000 0.987 163 Q CA -0.643 55.260 55.803 0.166 0.000 0.852 163 Q CB 1.399 30.183 28.738 0.078 0.000 1.287 163 Q HN 0.500 nan 8.270 nan 0.000 0.448 164 L N 0.000 121.371 121.223 0.246 0.000 2.949 164 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 164 L CA 0.000 54.933 54.840 0.155 0.000 0.813 164 L CB 0.000 42.134 42.059 0.124 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502