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 2iz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 S N 0.607 116.359 115.700 0.087 0.000 2.467 2 S HA 0.313 4.783 4.470 0.000 0.000 0.320 2 S C -0.101 174.586 174.600 0.145 0.000 0.940 2 S CA 0.146 58.418 58.200 0.120 0.000 0.896 2 S CB 0.036 63.309 63.200 0.121 0.000 1.172 2 S HN 1.686 nan 8.310 nan 0.000 0.450 3 N N 3.145 121.939 118.700 0.157 0.000 2.461 3 N HA 0.081 4.821 4.740 0.000 0.000 0.188 3 N C 0.114 175.812 175.510 0.313 0.000 1.134 3 N CA 0.066 53.224 53.050 0.179 0.000 0.878 3 N CB -0.103 38.462 38.487 0.130 0.000 0.972 3 N HN 0.427 nan 8.380 nan 0.000 0.456 4 F N 3.120 123.117 119.950 0.079 0.000 2.652 4 F HA 0.293 4.820 4.527 0.000 0.000 0.352 4 F C 0.222 176.069 175.800 0.078 0.000 1.259 4 F CA -1.111 56.901 58.000 0.020 0.000 1.249 4 F CB -1.229 37.666 39.000 -0.174 0.000 1.628 4 F HN 0.039 nan 8.300 nan 0.000 0.654 5 T N 1.040 115.867 114.554 0.455 0.000 2.916 5 T HA 0.456 4.806 4.350 0.000 0.000 0.292 5 T C -0.420 174.582 174.700 0.504 0.000 1.064 5 T CA -1.047 61.231 62.100 0.297 0.000 1.011 5 T CB 1.999 70.998 68.868 0.218 0.000 1.152 5 T HN 0.503 nan 8.240 nan 0.000 0.510 6 Q N 0.860 120.841 119.800 0.302 0.000 2.417 6 Q HA 0.563 4.903 4.340 0.000 0.000 0.241 6 Q C -0.988 175.209 176.000 0.328 0.000 1.008 6 Q CA -0.737 55.239 55.803 0.290 0.000 0.901 6 Q CB 0.398 29.193 28.738 0.096 0.000 1.259 6 Q HN 0.787 nan 8.270 nan 0.000 0.489 7 F N -2.192 117.788 119.950 0.049 0.000 2.713 7 F HA 0.543 5.070 4.527 -0.000 0.000 0.311 7 F C -1.730 174.031 175.800 -0.065 0.000 1.141 7 F CA -1.515 56.470 58.000 -0.026 0.000 0.939 7 F CB 0.861 39.819 39.000 -0.071 0.000 1.325 7 F HN 0.251 nan 8.300 nan 0.000 0.453 8 V N 3.633 123.618 119.914 0.119 0.000 2.387 8 V HA 0.080 4.200 4.120 0.000 0.000 0.260 8 V C 0.755 176.868 176.094 0.031 0.000 1.054 8 V CA -0.065 62.226 62.300 -0.016 0.000 0.967 8 V CB 0.497 32.324 31.823 0.008 0.000 1.036 8 V HN 0.882 nan 8.190 nan 0.000 0.481 9 L N 6.666 127.788 121.223 -0.168 0.000 2.049 9 L HA 0.150 4.490 4.340 0.000 0.000 0.203 9 L C 0.884 177.721 176.870 -0.054 0.000 1.074 9 L CA 1.868 56.659 54.840 -0.082 0.000 0.749 9 L CB 0.345 42.264 42.059 -0.232 0.000 0.907 9 L HN 0.418 nan 8.230 nan 0.000 0.439 10 V N 1.419 121.250 119.914 -0.139 0.000 2.334 10 V HA 0.261 4.381 4.120 0.000 0.000 0.281 10 V C -0.894 175.154 176.094 -0.077 0.000 1.016 10 V CA -0.853 61.391 62.300 -0.095 0.000 0.832 10 V CB 0.978 32.719 31.823 -0.137 0.000 0.999 10 V HN 0.168 nan 8.190 nan 0.000 0.439 11 D N 4.451 124.829 120.400 -0.036 0.000 2.411 11 D HA 0.166 4.806 4.640 0.000 0.000 0.225 11 D C 0.138 176.424 176.300 -0.023 0.000 1.156 11 D CA -0.141 53.842 54.000 -0.028 0.000 0.874 11 D CB 0.610 41.403 40.800 -0.013 0.000 1.034 11 D HN 0.416 nan 8.370 nan 0.000 0.502 12 N N 2.703 121.385 118.700 -0.030 0.000 2.671 12 N HA 0.232 4.972 4.740 0.000 0.000 0.303 12 N C 0.324 175.823 175.510 -0.018 0.000 1.351 12 N CA -0.206 52.831 53.050 -0.021 0.000 0.991 12 N CB 0.797 39.269 38.487 -0.024 0.000 1.307 12 N HN 0.631 nan 8.380 nan 0.000 0.512 13 G N 0.540 109.331 108.800 -0.015 0.000 2.296 13 G HA2 -0.207 3.753 3.960 0.000 0.000 0.263 13 G HA3 -0.207 3.753 3.960 0.000 0.000 0.263 13 G C 1.218 176.109 174.900 -0.015 0.000 0.887 13 G CA 0.671 45.764 45.100 -0.013 0.000 1.318 13 G HN 0.657 nan 8.290 nan 0.000 0.403 14 G N 0.518 109.308 108.800 -0.018 0.000 2.317 14 G HA2 -0.075 3.885 3.960 0.000 0.000 0.265 14 G HA3 -0.075 3.885 3.960 0.000 0.000 0.265 14 G C 0.948 175.835 174.900 -0.022 0.000 0.983 14 G CA 1.914 47.003 45.100 -0.019 0.000 0.641 14 G HN 2.677 nan 8.290 nan 0.000 0.556 15 T N -3.739 110.802 114.554 -0.022 0.000 2.864 15 T HA 0.656 5.006 4.350 0.000 0.000 0.310 15 T C 0.903 175.588 174.700 -0.026 0.000 1.040 15 T CA 0.601 62.688 62.100 -0.022 0.000 0.977 15 T CB 1.240 70.099 68.868 -0.016 0.000 0.976 15 T HN 2.111 nan 8.240 nan 0.000 0.459 16 G N 2.721 111.500 108.800 -0.034 0.000 2.142 16 G HA2 -0.165 3.795 3.960 0.000 0.000 0.225 16 G HA3 -0.165 3.795 3.960 0.000 0.000 0.225 16 G C -0.411 174.452 174.900 -0.061 0.000 1.015 16 G CA -0.409 44.666 45.100 -0.041 0.000 0.716 16 G HN 0.804 nan 8.290 nan 0.000 0.508 17 D N -0.369 119.990 120.400 -0.068 0.000 2.372 17 D HA 0.422 5.062 4.640 0.000 0.000 0.243 17 D C 0.604 176.817 176.300 -0.145 0.000 1.121 17 D CA 0.044 53.990 54.000 -0.091 0.000 0.898 17 D CB 1.699 42.456 40.800 -0.072 0.000 1.202 17 D HN 0.115 nan 8.370 nan 0.000 0.428 18 V N 2.300 122.085 119.914 -0.215 0.000 2.318 18 V HA 0.256 4.376 4.120 0.000 0.000 0.271 18 V C 0.609 176.511 176.094 -0.319 0.000 1.030 18 V CA -0.563 61.526 62.300 -0.352 0.000 0.844 18 V CB 0.873 32.294 31.823 -0.670 0.000 1.015 18 V HN 0.654 nan 8.190 nan 0.000 0.460 19 T N 3.304 117.705 114.554 -0.255 0.000 2.867 19 T HA 0.710 5.060 4.350 0.000 0.000 0.282 19 T C -0.651 173.876 174.700 -0.287 0.000 1.000 19 T CA -0.533 61.418 62.100 -0.248 0.000 1.042 19 T CB 1.806 70.585 68.868 -0.149 0.000 0.973 19 T HN 0.287 nan 8.240 nan 0.000 0.465 20 V N 2.343 122.010 119.914 -0.411 0.000 2.628 20 V HA 0.858 4.978 4.120 0.000 0.000 0.306 20 V C -0.020 175.974 176.094 -0.166 0.000 1.045 20 V CA -0.503 61.589 62.300 -0.347 0.000 0.905 20 V CB 1.606 33.067 31.823 -0.603 0.000 0.997 20 V HN 1.364 nan 8.190 nan 0.000 0.436 21 A N 6.317 129.162 122.820 0.041 0.000 2.454 21 A HA 0.936 5.256 4.320 0.000 0.000 0.302 21 A C -2.994 174.624 177.584 0.056 0.000 1.079 21 A CA -1.990 50.109 52.037 0.103 0.000 0.731 21 A CB 1.973 20.965 19.000 -0.012 0.000 1.299 21 A HN 0.620 nan 8.150 nan 0.000 0.413 22 P HA 0.047 nan 4.420 nan 0.000 0.262 22 P C 0.595 177.660 177.300 -0.393 0.000 1.182 22 P CA 0.855 63.526 63.100 -0.716 0.000 0.761 22 P CB 0.835 31.763 31.700 -1.287 0.000 0.795 23 S N 0.905 116.448 115.700 -0.263 0.000 2.653 23 S HA 0.231 4.701 4.470 0.000 0.000 0.259 23 S C 0.386 174.958 174.600 -0.046 0.000 1.076 23 S CA -0.112 58.022 58.200 -0.110 0.000 1.051 23 S CB 0.110 63.297 63.200 -0.020 0.000 0.994 23 S HN 0.427 nan 8.310 nan 0.000 0.552 24 N N -0.551 118.153 118.700 0.006 0.000 2.745 24 N HA 0.439 5.179 4.740 0.000 0.000 0.256 24 N C -2.087 173.564 175.510 0.235 0.000 1.268 24 N CA -0.504 52.608 53.050 0.103 0.000 0.887 24 N CB 1.510 40.052 38.487 0.092 0.000 1.575 24 N HN 0.055 nan 8.380 nan 0.000 0.496 25 F N 0.822 120.824 119.950 0.087 0.000 2.901 25 F HA 0.519 5.046 4.527 0.000 0.000 0.329 25 F C 0.036 175.847 175.800 0.018 0.000 1.185 25 F CA -0.424 57.613 58.000 0.062 0.000 1.114 25 F CB -0.235 38.845 39.000 0.133 0.000 1.199 25 F HN 0.548 nan 8.300 nan 0.000 0.513 26 A N 1.020 123.967 122.820 0.212 0.000 2.498 26 A HA 0.278 4.598 4.320 0.000 0.000 0.239 26 A C 0.985 178.610 177.584 0.068 0.000 1.068 26 A CA 0.533 52.621 52.037 0.085 0.000 0.766 26 A CB -0.122 18.919 19.000 0.068 0.000 1.003 26 A HN 0.482 nan 8.150 nan 0.000 0.497 27 N N 0.495 119.196 118.700 0.002 0.000 2.725 27 N HA -0.226 4.514 4.740 0.000 0.000 0.249 27 N C 0.907 176.417 175.510 -0.001 0.000 1.103 27 N CA 1.887 54.934 53.050 -0.005 0.000 0.707 27 N CB -1.465 37.035 38.487 0.022 0.000 1.043 27 N HN 2.091 nan 8.380 nan 0.000 0.553 28 G N -1.756 107.010 108.800 -0.055 0.000 2.166 28 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 28 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 28 G C 0.042 175.069 174.900 0.212 0.000 0.986 28 G CA 0.543 45.628 45.100 -0.025 0.000 0.683 28 G HN 0.475 nan 8.290 nan 0.000 0.527 29 V N 1.016 121.079 119.914 0.249 0.000 2.328 29 V HA 0.718 4.838 4.120 0.000 0.000 0.278 29 V C 0.773 176.970 176.094 0.172 0.000 1.021 29 V CA -0.476 61.945 62.300 0.200 0.000 0.838 29 V CB 1.206 33.108 31.823 0.133 0.000 0.999 29 V HN 0.972 nan 8.190 nan 0.000 0.447 30 A N 4.576 127.338 122.820 -0.098 0.000 2.409 30 A HA 0.531 4.851 4.320 0.000 0.000 0.267 30 A C 0.111 177.556 177.584 -0.230 0.000 1.127 30 A CA -0.094 51.541 52.037 -0.669 0.000 0.795 30 A CB 0.262 18.480 19.000 -1.303 0.000 1.061 30 A HN 0.856 nan 8.150 nan 0.000 0.502 31 E N 2.723 122.839 120.200 -0.140 0.000 2.238 31 E HA 0.496 4.846 4.350 0.000 0.000 0.267 31 E C -1.565 175.099 176.600 0.106 0.000 0.887 31 E CA -0.574 55.900 56.400 0.122 0.000 0.769 31 E CB 1.227 31.003 29.700 0.126 0.000 1.187 31 E HN 0.762 nan 8.360 nan 0.000 0.416 32 W N 5.284 126.675 121.300 0.152 0.000 2.915 32 W HA 0.499 5.159 4.660 -0.000 0.000 0.337 32 W C -0.385 176.151 176.519 0.028 0.000 1.102 32 W CA -0.760 56.637 57.345 0.088 0.000 1.224 32 W CB 1.714 31.225 29.460 0.085 0.000 1.416 32 W HN 0.478 nan 8.180 nan 0.000 0.503 33 I N -0.010 120.683 120.570 0.203 0.000 2.865 33 I HA 0.567 4.737 4.170 0.000 0.000 0.302 33 I C 0.182 176.334 176.117 0.057 0.000 1.140 33 I CA -0.801 60.572 61.300 0.122 0.000 1.021 33 I CB 1.996 40.050 38.000 0.089 0.000 1.233 33 I HN 0.226 nan 8.210 nan 0.000 0.427 34 S N 2.493 118.224 115.700 0.052 0.000 2.614 34 S HA 0.181 4.651 4.470 0.000 0.000 0.265 34 S C 0.466 175.069 174.600 0.005 0.000 1.303 34 S CA -0.430 57.764 58.200 -0.010 0.000 1.000 34 S CB 1.393 64.595 63.200 0.003 0.000 0.935 34 S HN 0.764 nan 8.310 nan 0.000 0.551 35 S N 1.836 117.521 115.700 -0.024 0.000 3.829 35 S HA 0.270 4.740 4.470 0.000 0.000 0.250 35 S C -0.593 174.006 174.600 -0.003 0.000 1.263 35 S CA -0.493 57.697 58.200 -0.016 0.000 0.955 35 S CB -2.004 61.177 63.200 -0.031 0.000 1.611 35 S HN 0.715 nan 8.310 nan 0.000 0.483 36 N N 0.189 118.896 118.700 0.012 0.000 2.902 36 N HA 0.400 5.140 4.740 0.000 0.000 0.268 36 N C -1.194 174.321 175.510 0.009 0.000 1.450 36 N CA -0.853 52.205 53.050 0.013 0.000 0.819 36 N CB 1.232 39.737 38.487 0.031 0.000 1.540 36 N HN 0.368 nan 8.380 nan 0.000 0.545 37 S N -0.329 115.372 115.700 0.003 0.000 2.572 37 S HA 0.146 4.616 4.470 0.000 0.000 0.279 37 S C 1.091 175.693 174.600 0.004 0.000 1.341 37 S CA -0.234 57.967 58.200 0.001 0.000 1.043 37 S CB 1.145 64.342 63.200 -0.005 0.000 0.887 37 S HN 0.590 nan 8.310 nan 0.000 0.516 38 R N 1.776 122.281 120.500 0.008 0.000 2.211 38 R HA -0.110 4.230 4.340 0.000 0.000 0.240 38 R C 2.303 178.607 176.300 0.007 0.000 1.144 38 R CA 1.789 57.897 56.100 0.014 0.000 0.992 38 R CB -0.761 29.549 30.300 0.017 0.000 0.869 38 R HN 0.901 nan 8.270 nan 0.000 0.462 39 S N -1.447 114.252 115.700 -0.002 0.000 2.496 39 S HA -0.024 4.446 4.470 0.000 0.000 0.224 39 S C 1.323 175.901 174.600 -0.036 0.000 0.996 39 S CA 0.296 58.488 58.200 -0.012 0.000 0.927 39 S CB 0.201 63.394 63.200 -0.011 0.000 0.774 39 S HN 0.407 nan 8.310 nan 0.000 0.524 40 Q N 0.516 120.294 119.800 -0.037 0.000 2.171 40 Q HA 0.495 4.835 4.340 0.000 0.000 0.218 40 Q C 0.167 176.138 176.000 -0.049 0.000 0.822 40 Q CA -0.135 55.629 55.803 -0.064 0.000 0.987 40 Q CB 1.043 29.750 28.738 -0.051 0.000 1.144 40 Q HN 0.630 nan 8.270 nan 0.000 0.494 41 A N 0.405 123.217 122.820 -0.013 0.000 2.322 41 A HA 0.368 4.688 4.320 0.000 0.000 0.269 41 A C -0.938 176.668 177.584 0.037 0.000 1.094 41 A CA -0.243 51.824 52.037 0.050 0.000 0.807 41 A CB 0.194 19.228 19.000 0.057 0.000 1.047 41 A HN 0.174 nan 8.150 nan 0.000 0.487 42 Y N 0.844 121.114 120.300 -0.050 0.000 2.346 42 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 42 Y C 0.778 176.669 175.900 -0.016 0.000 1.178 42 Y CA 0.759 58.828 58.100 -0.052 0.000 1.331 42 Y CB 0.950 39.369 38.460 -0.068 0.000 1.253 42 Y HN 0.642 nan 8.280 nan 0.000 0.529 43 K N 2.060 122.539 120.400 0.131 0.000 2.422 43 K HA 0.760 5.080 4.320 0.000 0.000 0.251 43 K C -2.102 174.596 176.600 0.163 0.000 0.933 43 K CA -0.683 55.689 56.287 0.142 0.000 0.798 43 K CB 1.717 34.283 32.500 0.109 0.000 1.238 43 K HN 0.472 nan 8.250 nan 0.000 0.428 44 V N 2.519 122.575 119.914 0.236 0.000 2.623 44 V HA 0.432 4.552 4.120 0.000 0.000 0.304 44 V C -0.639 175.710 176.094 0.426 0.000 1.054 44 V CA -0.734 61.720 62.300 0.257 0.000 0.882 44 V CB 1.834 33.752 31.823 0.159 0.000 1.002 44 V HN 1.002 nan 8.190 nan 0.000 0.424 45 T N 0.532 115.283 114.554 0.329 0.000 2.900 45 T HA 0.759 5.109 4.350 0.000 0.000 0.295 45 T C -0.871 174.009 174.700 0.299 0.000 1.044 45 T CA -0.756 61.550 62.100 0.343 0.000 0.995 45 T CB 1.786 70.786 68.868 0.221 0.000 1.072 45 T HN 0.884 nan 8.240 nan 0.000 0.473 46 C N 2.544 122.026 119.300 0.303 0.000 2.880 46 C HA 0.927 5.387 4.460 0.000 0.000 0.320 46 C C -0.845 174.236 174.990 0.152 0.000 1.176 46 C CA 0.178 59.338 59.018 0.236 0.000 1.390 46 C CB 0.721 28.647 27.740 0.310 0.000 1.846 46 C HN 1.505 nan 8.230 nan 0.000 0.478 47 S N 3.794 119.571 115.700 0.128 0.000 2.537 47 S HA 0.843 5.313 4.470 0.000 0.000 0.270 47 S C -1.618 172.971 174.600 -0.018 0.000 1.142 47 S CA -0.549 57.693 58.200 0.071 0.000 0.870 47 S CB 1.329 64.570 63.200 0.068 0.000 1.112 47 S HN 1.251 nan 8.310 nan 0.000 0.466 48 V N 2.272 122.119 119.914 -0.111 0.000 2.588 48 V HA 0.845 4.965 4.120 0.000 0.000 0.304 48 V C -0.165 175.812 176.094 -0.196 0.000 1.042 48 V CA -0.841 61.270 62.300 -0.315 0.000 0.877 48 V CB 1.375 32.884 31.823 -0.524 0.000 0.996 48 V HN 1.190 nan 8.190 nan 0.000 0.425 49 R N 2.425 122.815 120.500 -0.184 0.000 2.808 49 R HA 0.710 5.050 4.340 0.000 0.000 0.272 49 R C -0.855 175.378 176.300 -0.111 0.000 0.995 49 R CA -0.986 55.046 56.100 -0.114 0.000 0.917 49 R CB 1.889 32.149 30.300 -0.067 0.000 1.217 49 R HN 0.495 nan 8.270 nan 0.000 0.471 50 Q N 1.518 121.268 119.800 -0.082 0.000 2.844 50 Q HA 0.105 4.446 4.340 0.000 0.000 0.235 50 Q C 0.463 176.434 176.000 -0.048 0.000 1.336 50 Q CA 0.200 55.962 55.803 -0.069 0.000 1.026 50 Q CB 0.532 29.232 28.738 -0.062 0.000 1.513 50 Q HN 0.845 nan 8.270 nan 0.000 0.577 51 S N 0.691 116.367 115.700 -0.041 0.000 2.368 51 S HA -0.183 4.287 4.470 0.000 0.000 0.226 51 S C 1.079 175.670 174.600 -0.014 0.000 1.044 51 S CA 1.218 59.405 58.200 -0.022 0.000 1.062 51 S CB -0.294 62.900 63.200 -0.010 0.000 0.931 51 S HN 0.526 nan 8.310 nan 0.000 0.440 52 S N -0.834 114.857 115.700 -0.014 0.000 2.806 52 S HA 0.779 5.249 4.470 0.000 0.000 0.315 52 S C 1.060 175.650 174.600 -0.016 0.000 1.127 52 S CA -0.200 57.996 58.200 -0.007 0.000 0.918 52 S CB 1.104 64.309 63.200 0.008 0.000 1.240 52 S HN 0.626 nan 8.310 nan 0.000 0.552 53 A N 0.332 123.147 122.820 -0.008 0.000 1.969 53 A HA 0.042 4.362 4.320 0.000 0.000 0.218 53 A C 1.664 179.226 177.584 -0.036 0.000 1.169 53 A CA 1.274 53.301 52.037 -0.016 0.000 0.635 53 A CB -0.599 18.403 19.000 0.002 0.000 0.810 53 A HN 0.824 nan 8.150 nan 0.000 0.445 54 Q N -0.879 118.909 119.800 -0.020 0.000 2.155 54 Q HA 0.245 4.585 4.340 0.000 0.000 0.220 54 Q C -0.969 174.999 176.000 -0.052 0.000 0.819 54 Q CA -0.199 55.571 55.803 -0.056 0.000 1.032 54 Q CB 0.305 29.084 28.738 0.068 0.000 1.151 54 Q HN 0.671 nan 8.270 nan 0.000 0.487 55 N N 0.548 119.228 118.700 -0.033 0.000 2.262 55 N HA 0.487 5.227 4.740 0.000 0.000 0.295 55 N C -1.273 174.218 175.510 -0.032 0.000 1.161 55 N CA -0.697 52.344 53.050 -0.014 0.000 0.767 55 N CB 1.853 40.349 38.487 0.015 0.000 1.499 55 N HN -0.097 nan 8.380 nan 0.000 0.476 56 R N 1.009 121.497 120.500 -0.019 0.000 2.621 56 R HA 0.422 4.762 4.340 0.000 0.000 0.292 56 R C -1.118 175.169 176.300 -0.022 0.000 0.969 56 R CA -0.785 55.282 56.100 -0.054 0.000 0.887 56 R CB 2.087 32.346 30.300 -0.069 0.000 1.180 56 R HN 0.374 nan 8.270 nan 0.000 0.450 57 K N 2.892 123.245 120.400 -0.078 0.000 2.463 57 K HA 0.298 4.618 4.320 0.000 0.000 0.255 57 K C -1.487 175.071 176.600 -0.071 0.000 0.942 57 K CA -0.565 55.716 56.287 -0.010 0.000 0.814 57 K CB 0.987 33.491 32.500 0.005 0.000 1.122 57 K HN 0.429 nan 8.250 nan 0.000 0.425 58 Y N 1.405 121.714 120.300 0.015 0.000 2.308 58 Y HA 0.251 4.801 4.550 0.000 0.000 0.329 58 Y C 0.225 176.141 175.900 0.026 0.000 1.111 58 Y CA -0.191 57.921 58.100 0.021 0.000 1.179 58 Y CB 2.146 40.614 38.460 0.014 0.000 1.201 58 Y HN 0.395 nan 8.280 nan 0.000 0.483 59 T N 5.615 120.266 114.554 0.161 0.000 2.833 59 T HA 0.589 4.939 4.350 0.000 0.000 0.297 59 T C -0.478 174.302 174.700 0.133 0.000 1.015 59 T CA -0.484 61.688 62.100 0.120 0.000 0.963 59 T CB 0.054 68.971 68.868 0.081 0.000 0.955 59 T HN 0.356 nan 8.240 nan 0.000 0.449 60 I N 3.148 123.790 120.570 0.119 0.000 2.474 60 I HA 0.550 4.720 4.170 0.000 0.000 0.294 60 I C -0.137 176.043 176.117 0.105 0.000 1.005 60 I CA -0.917 60.450 61.300 0.112 0.000 1.113 60 I CB 1.959 40.005 38.000 0.077 0.000 1.289 60 I HN 0.281 nan 8.210 nan 0.000 0.436 61 K N 4.834 125.307 120.400 0.122 0.000 2.468 61 K HA 0.766 5.086 4.320 0.000 0.000 0.252 61 K C -1.605 175.075 176.600 0.132 0.000 0.932 61 K CA -0.745 55.621 56.287 0.131 0.000 0.794 61 K CB 3.195 35.784 32.500 0.148 0.000 1.241 61 K HN 0.240 nan 8.250 nan 0.000 0.428 62 V N 1.670 121.656 119.914 0.119 0.000 2.823 62 V HA 0.383 4.503 4.120 0.000 0.000 0.312 62 V C -0.869 175.258 176.094 0.054 0.000 1.072 62 V CA -0.855 61.503 62.300 0.097 0.000 0.937 62 V CB 2.112 33.986 31.823 0.085 0.000 1.013 62 V HN 0.740 nan 8.190 nan 0.000 0.430 63 E N 2.062 122.260 120.200 -0.004 0.000 2.216 63 E HA 0.534 4.884 4.350 0.000 0.000 0.260 63 E C -1.578 174.879 176.600 -0.238 0.000 0.880 63 E CA -0.451 55.839 56.400 -0.183 0.000 0.765 63 E CB 2.447 32.039 29.700 -0.180 0.000 1.174 63 E HN 0.441 nan 8.360 nan 0.000 0.417 64 V N 5.838 125.575 119.914 -0.294 0.000 2.347 64 V HA 0.360 4.480 4.120 0.000 0.000 0.280 64 V C -2.047 173.755 176.094 -0.487 0.000 1.021 64 V CA -1.579 60.468 62.300 -0.422 0.000 0.847 64 V CB 1.131 32.868 31.823 -0.144 0.000 0.990 64 V HN 0.546 nan 8.190 nan 0.000 0.444 65 P HA 0.426 nan 4.420 nan 0.000 0.290 65 P C -1.310 175.602 177.300 -0.646 0.000 1.283 65 P CA -1.020 61.733 63.100 -0.578 0.000 0.869 65 P CB 2.058 33.462 31.700 -0.494 0.000 1.100 66 K N 2.610 122.515 120.400 -0.825 0.000 2.414 66 K HA 0.280 4.600 4.320 0.000 0.000 0.251 66 K C -0.392 175.864 176.600 -0.573 0.000 1.037 66 K CA -0.847 54.877 56.287 -0.939 0.000 0.980 66 K CB -0.689 30.636 32.500 -1.960 0.000 1.280 66 K HN 0.320 nan 8.250 nan 0.000 0.451 67 V N 1.620 121.322 119.914 -0.352 0.000 2.740 67 V HA 0.750 4.870 4.120 0.000 0.000 0.303 67 V C 0.134 176.121 176.094 -0.178 0.000 1.054 67 V CA -0.039 62.128 62.300 -0.221 0.000 1.106 67 V CB 0.482 32.225 31.823 -0.133 0.000 0.957 67 V HN 0.776 nan 8.190 nan 0.000 0.486 68 A N 3.233 125.974 122.820 -0.133 0.000 2.599 68 A HA 0.804 5.124 4.320 0.000 0.000 0.290 68 A C -0.333 177.215 177.584 -0.060 0.000 1.101 68 A CA -0.567 51.416 52.037 -0.091 0.000 0.674 68 A CB 1.653 20.596 19.000 -0.094 0.000 1.277 68 A HN 0.937 nan 8.150 nan 0.000 0.419 69 T N 1.651 116.182 114.554 -0.040 0.000 2.791 69 T HA 0.541 4.891 4.350 0.000 0.000 0.288 69 T C -0.426 174.263 174.700 -0.018 0.000 0.999 69 T CA -0.139 61.945 62.100 -0.027 0.000 0.952 69 T CB 0.958 69.814 68.868 -0.021 0.000 0.938 69 T HN 0.638 nan 8.240 nan 0.000 0.444 70 Q N 2.284 122.075 119.800 -0.015 0.000 2.309 70 Q HA 0.468 4.808 4.340 0.000 0.000 0.264 70 Q C -0.994 175.003 176.000 -0.004 0.000 1.008 70 Q CA -0.658 55.141 55.803 -0.007 0.000 0.853 70 Q CB 1.234 29.969 28.738 -0.005 0.000 1.314 70 Q HN 0.489 nan 8.270 nan 0.000 0.448 71 T N 3.104 117.658 114.554 -0.001 0.000 2.738 71 T HA 0.395 4.745 4.350 0.000 0.000 0.298 71 T C -0.735 173.967 174.700 0.003 0.000 0.962 71 T CA -0.403 61.697 62.100 0.000 0.000 0.972 71 T CB 0.593 69.461 68.868 0.001 0.000 0.928 71 T HN 0.359 nan 8.240 nan 0.000 0.474 72 V N 2.320 122.235 119.914 0.002 0.000 2.487 72 V HA 0.670 4.790 4.120 0.000 0.000 0.298 72 V C 1.132 177.228 176.094 0.003 0.000 1.028 72 V CA -0.743 61.559 62.300 0.004 0.000 0.860 72 V CB 1.187 33.012 31.823 0.004 0.000 0.991 72 V HN 1.085 nan 8.190 nan 0.000 0.427 73 G N 3.212 112.014 108.800 0.004 0.000 2.283 73 G HA2 0.034 3.994 3.960 0.000 0.000 0.280 73 G HA3 0.034 3.994 3.960 0.000 0.000 0.280 73 G C 1.201 176.103 174.900 0.003 0.000 1.029 73 G CA 0.857 45.959 45.100 0.003 0.000 0.840 73 G HN 2.410 nan 8.290 nan 0.000 0.505 74 G N -3.447 105.354 108.800 0.002 0.000 2.179 74 G HA2 -0.024 3.936 3.960 0.000 0.000 0.260 74 G HA3 -0.024 3.936 3.960 0.000 0.000 0.260 74 G C 0.366 175.267 174.900 0.001 0.000 0.977 74 G CA 0.636 45.737 45.100 0.002 0.000 0.641 74 G HN 1.669 nan 8.290 nan 0.000 0.533 75 V N 0.676 120.591 119.914 0.001 0.000 2.667 75 V HA 0.547 4.667 4.120 0.000 0.000 0.308 75 V C 0.157 176.251 176.094 -0.001 0.000 1.048 75 V CA -1.004 61.296 62.300 -0.000 0.000 0.928 75 V CB 1.907 33.730 31.823 -0.000 0.000 1.004 75 V HN 0.323 nan 8.190 nan 0.000 0.444 76 E N 4.037 124.235 120.200 -0.003 0.000 2.146 76 E HA 0.566 4.916 4.350 0.000 0.000 0.282 76 E C -1.301 175.296 176.600 -0.006 0.000 0.989 76 E CA -0.321 56.077 56.400 -0.005 0.000 0.799 76 E CB 1.624 31.321 29.700 -0.005 0.000 1.088 76 E HN 0.428 nan 8.360 nan 0.000 0.397 77 L N 4.596 125.814 121.223 -0.007 0.000 2.362 77 L HA 0.454 4.794 4.340 0.000 0.000 0.271 77 L C -2.262 174.599 176.870 -0.014 0.000 1.002 77 L CA -2.492 52.343 54.840 -0.009 0.000 0.818 77 L CB 2.085 44.141 42.059 -0.006 0.000 1.298 77 L HN 0.321 nan 8.230 nan 0.000 0.420 78 P HA 0.181 nan 4.420 nan 0.000 0.276 78 P C -0.804 176.479 177.300 -0.029 0.000 1.253 78 P CA 0.059 63.144 63.100 -0.024 0.000 0.766 78 P CB 2.279 33.967 31.700 -0.020 0.000 0.845 79 V N 2.807 122.696 119.914 -0.042 0.000 3.103 79 V HA 0.803 4.923 4.120 0.000 0.000 0.311 79 V C -1.248 174.797 176.094 -0.082 0.000 1.322 79 V CA -1.041 61.231 62.300 -0.047 0.000 1.063 79 V CB 2.381 34.185 31.823 -0.031 0.000 1.090 79 V HN 0.627 nan 8.190 nan 0.000 0.462 80 A N 0.513 123.280 122.820 -0.088 0.000 2.340 80 A HA 0.780 5.100 4.320 0.000 0.000 0.297 80 A C 0.695 178.196 177.584 -0.138 0.000 1.195 80 A CA 0.256 52.200 52.037 -0.156 0.000 0.769 80 A CB 1.254 20.159 19.000 -0.157 0.000 1.163 80 A HN 1.640 nan 8.150 nan 0.000 0.472 81 A N 3.096 125.784 122.820 -0.220 0.000 1.917 81 A HA 0.150 4.470 4.320 0.000 0.000 0.219 81 A C 0.894 178.498 177.584 0.032 0.000 1.182 81 A CA 1.866 53.824 52.037 -0.131 0.000 0.633 81 A CB -0.417 18.447 19.000 -0.228 0.000 0.819 81 A HN 1.534 nan 8.150 nan 0.000 0.448 82 W N -3.995 117.288 121.300 -0.028 0.000 2.926 82 W HA 0.718 5.378 4.660 -0.000 0.000 0.361 82 W C -1.155 175.321 176.519 -0.072 0.000 1.195 82 W CA -1.160 56.174 57.345 -0.018 0.000 1.177 82 W CB 0.457 29.916 29.460 -0.001 0.000 1.453 82 W HN -0.075 nan 8.180 nan 0.000 0.571 83 R N 0.999 121.730 120.500 0.386 0.000 2.673 83 R HA 0.515 4.855 4.340 0.000 0.000 0.281 83 R C -0.869 175.478 176.300 0.078 0.000 0.991 83 R CA -0.769 55.358 56.100 0.044 0.000 0.896 83 R CB 2.614 32.709 30.300 -0.343 0.000 1.201 83 R HN 0.412 nan 8.270 nan 0.000 0.457 84 S N 1.763 117.441 115.700 -0.038 0.000 2.462 84 S HA 0.524 4.994 4.470 0.000 0.000 0.294 84 S C -1.392 173.088 174.600 -0.199 0.000 1.144 84 S CA -0.445 57.773 58.200 0.029 0.000 1.088 84 S CB 0.422 63.703 63.200 0.135 0.000 1.009 84 S HN 0.388 nan 8.310 nan 0.000 0.484 85 Y N 3.440 123.782 120.300 0.069 0.000 2.364 85 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 85 Y C -0.282 175.647 175.900 0.049 0.000 0.975 85 Y CA -1.010 57.123 58.100 0.056 0.000 1.089 85 Y CB 1.474 39.964 38.460 0.049 0.000 1.192 85 Y HN 0.530 nan 8.280 nan 0.000 0.454 86 L N 5.043 126.377 121.223 0.185 0.000 2.305 86 L HA 0.595 4.935 4.340 0.000 0.000 0.284 86 L C -1.411 175.535 176.870 0.126 0.000 1.013 86 L CA -0.597 54.319 54.840 0.127 0.000 0.819 86 L CB 0.750 42.862 42.059 0.088 0.000 1.227 86 L HN 0.566 nan 8.230 nan 0.000 0.417 87 N N 7.143 125.905 118.700 0.103 0.000 2.483 87 N HA 0.539 5.279 4.740 0.000 0.000 0.267 87 N C -1.053 174.497 175.510 0.067 0.000 0.998 87 N CA -0.300 52.803 53.050 0.088 0.000 0.918 87 N CB 1.807 40.339 38.487 0.075 0.000 1.215 87 N HN 0.744 nan 8.380 nan 0.000 0.500 88 M N -0.690 118.950 119.600 0.066 0.000 2.465 88 M HA 0.615 5.095 4.480 0.000 0.000 0.316 88 M C -0.869 175.470 176.300 0.064 0.000 1.121 88 M CA -0.621 54.711 55.300 0.055 0.000 0.934 88 M CB 2.654 35.279 32.600 0.041 0.000 1.692 88 M HN 0.046 nan 8.290 nan 0.000 0.444 89 E N 2.404 122.640 120.200 0.059 0.000 2.199 89 E HA 0.601 4.951 4.350 0.000 0.000 0.265 89 E C -1.969 174.675 176.600 0.072 0.000 0.882 89 E CA -0.843 55.600 56.400 0.072 0.000 0.759 89 E CB 2.844 32.578 29.700 0.057 0.000 1.148 89 E HN 0.668 nan 8.360 nan 0.000 0.412 90 L N 2.913 124.200 121.223 0.107 0.000 2.343 90 L HA 0.442 4.782 4.340 0.000 0.000 0.278 90 L C -1.060 175.895 176.870 0.141 0.000 0.996 90 L CA -0.063 54.839 54.840 0.103 0.000 0.831 90 L CB 1.831 43.934 42.059 0.072 0.000 1.232 90 L HN 0.374 nan 8.230 nan 0.000 0.413 91 T N 6.791 121.403 114.554 0.095 0.000 2.749 91 T HA 0.619 4.969 4.350 0.000 0.000 0.287 91 T C -0.155 174.599 174.700 0.089 0.000 0.970 91 T CA 0.013 62.166 62.100 0.090 0.000 0.980 91 T CB 0.379 69.283 68.868 0.060 0.000 0.924 91 T HN 0.419 nan 8.240 nan 0.000 0.456 92 I N 6.313 126.946 120.570 0.106 0.000 2.436 92 I HA 0.349 4.519 4.170 0.000 0.000 0.289 92 I C -2.096 174.064 176.117 0.072 0.000 1.010 92 I CA -2.777 58.580 61.300 0.095 0.000 1.098 92 I CB 2.412 40.488 38.000 0.126 0.000 1.266 92 I HN 0.344 nan 8.210 nan 0.000 0.434 93 P HA 0.060 nan 4.420 nan 0.000 0.269 93 P C 0.909 178.203 177.300 -0.011 0.000 1.215 93 P CA -0.027 63.126 63.100 0.088 0.000 0.780 93 P CB 0.953 32.788 31.700 0.226 0.000 0.898 94 I N -2.712 117.728 120.570 -0.217 0.000 3.001 94 I HA -0.100 4.070 4.170 0.000 0.000 0.268 94 I C 1.044 176.945 176.117 -0.360 0.000 1.267 94 I CA 1.094 62.195 61.300 -0.332 0.000 1.472 94 I CB -0.892 36.824 38.000 -0.473 0.000 1.089 94 I HN -0.023 nan 8.210 nan 0.000 0.468 95 F N 2.425 122.386 119.950 0.018 0.000 2.811 95 F HA 0.389 4.916 4.527 -0.000 0.000 0.301 95 F C 1.747 177.557 175.800 0.016 0.000 1.151 95 F CA -0.130 57.879 58.000 0.015 0.000 1.412 95 F CB -0.545 38.462 39.000 0.012 0.000 1.113 95 F HN 0.020 nan 8.300 nan 0.000 0.579 96 A N 1.071 123.972 122.820 0.135 0.000 2.454 96 A HA 0.413 4.733 4.320 0.000 0.000 0.260 96 A C 0.803 178.425 177.584 0.063 0.000 1.106 96 A CA -0.157 51.937 52.037 0.095 0.000 0.780 96 A CB -0.353 18.691 19.000 0.073 0.000 1.044 96 A HN 0.298 nan 8.150 nan 0.000 0.498 97 T N 0.891 115.480 114.554 0.058 0.000 2.732 97 T HA 0.153 4.503 4.350 0.000 0.000 0.287 97 T C 1.027 175.744 174.700 0.029 0.000 0.993 97 T CA -0.150 61.975 62.100 0.041 0.000 0.966 97 T CB 0.279 69.170 68.868 0.038 0.000 1.047 97 T HN 0.494 nan 8.240 nan 0.000 0.527 98 N N 0.719 119.433 118.700 0.022 0.000 2.188 98 N HA -0.089 4.651 4.740 0.000 0.000 0.184 98 N C 2.255 177.770 175.510 0.008 0.000 1.018 98 N CA 1.610 54.669 53.050 0.015 0.000 0.858 98 N CB -0.752 37.742 38.487 0.013 0.000 0.989 98 N HN 0.805 nan 8.380 nan 0.000 0.426 99 S N 0.149 115.856 115.700 0.010 0.000 2.423 99 S HA -0.052 4.418 4.470 0.000 0.000 0.231 99 S C 1.299 175.902 174.600 0.006 0.000 1.014 99 S CA 0.857 59.060 58.200 0.006 0.000 0.965 99 S CB -0.127 63.078 63.200 0.007 0.000 0.785 99 S HN 0.124 nan 8.310 nan 0.000 0.495 100 D N 1.159 121.567 120.400 0.014 0.000 2.178 100 D HA 0.024 4.664 4.640 0.000 0.000 0.202 100 D C 1.861 178.165 176.300 0.007 0.000 0.974 100 D CA 0.843 54.852 54.000 0.016 0.000 0.841 100 D CB -0.518 40.301 40.800 0.032 0.000 0.953 100 D HN 0.459 nan 8.370 nan 0.000 0.478 101 C N 0.770 120.072 119.300 0.003 0.000 2.467 101 C HA 0.006 4.466 4.460 0.000 0.000 0.279 101 C C 2.475 177.445 174.990 -0.033 0.000 1.347 101 C CA 0.076 59.085 59.018 -0.015 0.000 1.748 101 C CB -0.577 27.155 27.740 -0.013 0.000 1.977 101 C HN 0.385 nan 8.230 nan 0.000 0.501 102 E N 0.481 120.667 120.200 -0.024 0.000 2.204 102 E HA -0.183 4.167 4.350 0.000 0.000 0.195 102 E C 1.895 178.478 176.600 -0.029 0.000 0.990 102 E CA 0.750 57.132 56.400 -0.030 0.000 0.821 102 E CB -0.127 29.561 29.700 -0.020 0.000 0.750 102 E HN 0.439 nan 8.360 nan 0.000 0.477 103 L N 0.759 121.970 121.223 -0.020 0.000 2.056 103 L HA -0.142 4.198 4.340 0.000 0.000 0.207 103 L C 2.043 178.899 176.870 -0.024 0.000 1.078 103 L CA 1.403 56.232 54.840 -0.018 0.000 0.749 103 L CB -0.230 41.824 42.059 -0.008 0.000 0.901 103 L HN 0.140 nan 8.230 nan 0.000 0.433 104 I N -1.913 118.640 120.570 -0.029 0.000 2.163 104 I HA -0.307 3.863 4.170 0.000 0.000 0.243 104 I C 2.329 178.414 176.117 -0.054 0.000 1.085 104 I CA 1.069 62.347 61.300 -0.038 0.000 1.347 104 I CB -0.476 37.497 38.000 -0.044 0.000 1.044 104 I HN 0.034 nan 8.210 nan 0.000 0.408 105 V N 1.051 120.925 119.914 -0.067 0.000 2.255 105 V HA -0.309 3.811 4.120 0.000 0.000 0.247 105 V C 2.437 178.496 176.094 -0.059 0.000 1.051 105 V CA 1.950 64.204 62.300 -0.078 0.000 1.018 105 V CB -0.733 31.039 31.823 -0.086 0.000 0.641 105 V HN 0.391 nan 8.190 nan 0.000 0.445 106 K N 0.149 120.522 120.400 -0.046 0.000 2.103 106 K HA -0.175 4.145 4.320 0.000 0.000 0.207 106 K C 2.266 178.847 176.600 -0.032 0.000 1.048 106 K CA 1.485 57.750 56.287 -0.036 0.000 0.930 106 K CB -0.424 32.059 32.500 -0.028 0.000 0.716 106 K HN 0.507 nan 8.250 nan 0.000 0.444 107 A N 1.335 124.137 122.820 -0.030 0.000 1.873 107 A HA -0.153 4.167 4.320 0.000 0.000 0.215 107 A C 2.124 179.692 177.584 -0.027 0.000 1.186 107 A CA 1.464 53.486 52.037 -0.025 0.000 0.616 107 A CB -0.428 18.559 19.000 -0.021 0.000 0.823 107 A HN 0.176 nan 8.150 nan 0.000 0.442 108 M N -0.795 118.784 119.600 -0.035 0.000 2.229 108 M HA -0.199 4.281 4.480 0.000 0.000 0.264 108 M C 2.333 178.612 176.300 -0.035 0.000 1.063 108 M CA 1.458 56.736 55.300 -0.036 0.000 1.114 108 M CB -0.495 32.075 32.600 -0.050 0.000 1.387 108 M HN 0.505 nan 8.290 nan 0.000 0.420 109 Q N 0.011 119.787 119.800 -0.039 0.000 2.083 109 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 109 Q C 2.332 178.316 176.000 -0.027 0.000 0.969 109 Q CA 1.389 57.171 55.803 -0.036 0.000 0.838 109 Q CB -0.385 28.329 28.738 -0.041 0.000 0.900 109 Q HN 0.662 nan 8.270 nan 0.000 0.436 110 G N 1.351 110.136 108.800 -0.024 0.000 2.422 110 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 110 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 110 G C 1.433 176.322 174.900 -0.017 0.000 1.146 110 G CA 0.513 45.601 45.100 -0.020 0.000 0.769 110 G HN 0.237 nan 8.290 nan 0.000 0.547 111 L N 0.108 121.320 121.223 -0.017 0.000 2.079 111 L HA 0.062 4.402 4.340 0.000 0.000 0.210 111 L C 2.175 179.038 176.870 -0.012 0.000 1.081 111 L CA 1.567 56.399 54.840 -0.014 0.000 0.752 111 L CB -0.107 41.944 42.059 -0.013 0.000 0.896 111 L HN 0.208 nan 8.230 nan 0.000 0.433 112 L N -1.012 120.204 121.223 -0.013 0.000 2.667 112 L HA 0.142 4.482 4.340 0.000 0.000 0.232 112 L C 0.901 177.765 176.870 -0.009 0.000 1.138 112 L CA -0.258 54.577 54.840 -0.009 0.000 0.921 112 L CB -0.365 41.689 42.059 -0.008 0.000 1.180 112 L HN 0.075 nan 8.230 nan 0.000 0.487 113 K N 1.459 121.852 120.400 -0.012 0.000 2.436 113 K HA -0.021 4.299 4.320 0.000 0.000 0.275 113 K C -0.253 176.342 176.600 -0.009 0.000 0.999 113 K CA -0.307 55.973 56.287 -0.011 0.000 0.980 113 K CB 0.542 33.034 32.500 -0.013 0.000 0.919 113 K HN -0.022 nan 8.250 nan 0.000 0.484 114 D N 2.170 122.565 120.400 -0.007 0.000 2.493 114 D HA 0.023 4.663 4.640 0.000 0.000 0.240 114 D C 1.063 177.358 176.300 -0.008 0.000 1.142 114 D CA 1.686 55.683 54.000 -0.005 0.000 0.872 114 D CB 0.925 41.723 40.800 -0.003 0.000 1.173 114 D HN 0.860 nan 8.370 nan 0.000 0.467 115 G N 2.743 111.537 108.800 -0.009 0.000 2.258 115 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 115 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 115 G C 0.537 175.426 174.900 -0.019 0.000 1.006 115 G CA -0.370 44.722 45.100 -0.014 0.000 0.620 115 G HN 0.502 nan 8.290 nan 0.000 0.511 116 N N 1.762 120.452 118.700 -0.018 0.000 2.503 116 N HA 0.432 5.172 4.740 0.000 0.000 0.267 116 N C -0.957 174.538 175.510 -0.026 0.000 1.214 116 N CA -1.234 51.803 53.050 -0.022 0.000 0.959 116 N CB 0.965 39.441 38.487 -0.018 0.000 1.142 116 N HN 0.024 nan 8.380 nan 0.000 0.455 117 P HA -0.228 nan 4.420 nan 0.000 0.216 117 P C 1.390 178.672 177.300 -0.030 0.000 1.151 117 P CA 1.488 64.562 63.100 -0.044 0.000 0.953 117 P CB 0.164 31.838 31.700 -0.044 0.000 0.789 118 I N -0.371 120.188 120.570 -0.018 0.000 2.091 118 I HA -0.206 3.964 4.170 0.000 0.000 0.239 118 I C -0.405 175.712 176.117 0.000 0.000 1.061 118 I CA 2.296 63.593 61.300 -0.006 0.000 1.317 118 I CB -2.045 35.953 38.000 -0.002 0.000 1.031 118 I HN 0.151 nan 8.210 nan 0.000 0.401 119 P HA -0.074 nan 4.420 nan 0.000 0.220 119 P C 1.564 178.867 177.300 0.006 0.000 1.148 119 P CA 1.378 64.481 63.100 0.005 0.000 0.803 119 P CB -0.000 31.702 31.700 0.003 0.000 0.782 120 S N 0.342 116.040 115.700 -0.003 0.000 2.383 120 S HA -0.050 4.420 4.470 0.000 0.000 0.227 120 S C 2.208 176.812 174.600 0.006 0.000 1.026 120 S CA 1.314 59.511 58.200 -0.004 0.000 0.981 120 S CB -0.788 62.398 63.200 -0.023 0.000 0.818 120 S HN 0.209 nan 8.310 nan 0.000 0.472 121 A N 1.569 124.393 122.820 0.007 0.000 1.872 121 A HA 0.070 4.390 4.320 0.000 0.000 0.214 121 A C 2.058 179.662 177.584 0.033 0.000 1.187 121 A CA 0.894 52.948 52.037 0.028 0.000 0.614 121 A CB -0.667 18.349 19.000 0.028 0.000 0.826 121 A HN 0.441 nan 8.150 nan 0.000 0.442 122 I N 0.086 120.671 120.570 0.025 0.000 2.163 122 I HA -0.303 3.867 4.170 0.000 0.000 0.243 122 I C 2.880 179.013 176.117 0.027 0.000 1.085 122 I CA 1.249 62.564 61.300 0.025 0.000 1.347 122 I CB -0.360 37.654 38.000 0.024 0.000 1.044 122 I HN 0.341 nan 8.210 nan 0.000 0.408 123 A N 0.373 123.209 122.820 0.027 0.000 2.125 123 A HA 0.035 4.355 4.320 0.000 0.000 0.219 123 A C 2.087 179.689 177.584 0.030 0.000 1.156 123 A CA 1.662 53.717 52.037 0.029 0.000 0.671 123 A CB -0.499 18.516 19.000 0.025 0.000 0.794 123 A HN 0.468 nan 8.150 nan 0.000 0.459 124 A N -1.232 121.607 122.820 0.032 0.000 2.503 124 A HA 0.354 4.674 4.320 0.000 0.000 0.263 124 A C 0.564 178.170 177.584 0.036 0.000 1.258 124 A CA -0.015 52.044 52.037 0.037 0.000 0.936 124 A CB -0.251 18.778 19.000 0.048 0.000 1.070 124 A HN 0.372 nan 8.150 nan 0.000 0.522 125 N N 0.396 119.112 118.700 0.027 0.000 2.727 125 N HA -0.153 4.587 4.740 0.000 0.000 0.249 125 N C 0.000 175.527 175.510 0.028 0.000 1.048 125 N CA 1.291 54.351 53.050 0.016 0.000 0.714 125 N CB -1.092 37.397 38.487 0.003 0.000 0.959 125 N HN 0.708 nan 8.380 nan 0.000 0.544 126 S N -1.880 113.851 115.700 0.052 0.000 2.745 126 S HA 0.864 5.335 4.470 0.000 0.000 0.306 126 S C 0.418 175.077 174.600 0.099 0.000 1.137 126 S CA 0.134 58.387 58.200 0.088 0.000 0.900 126 S CB 2.255 65.555 63.200 0.168 0.000 1.176 126 S HN 0.298 nan 8.310 nan 0.000 0.520 127 G N 0.326 109.214 108.800 0.147 0.000 2.705 127 G HA2 0.595 4.555 3.960 0.000 0.000 0.299 127 G HA3 0.595 4.555 3.960 0.000 0.000 0.299 127 G C -0.886 174.148 174.900 0.223 0.000 1.315 127 G CA -0.768 44.415 45.100 0.139 0.000 1.045 127 G HN 0.634 nan 8.290 nan 0.000 0.517 128 I N 0.875 121.535 120.570 0.151 0.000 2.365 128 I HA 0.433 4.603 4.170 0.000 0.000 0.291 128 I C -0.278 175.948 176.117 0.181 0.000 1.004 128 I CA -0.375 60.975 61.300 0.085 0.000 1.311 128 I CB 0.249 38.265 38.000 0.027 0.000 1.401 128 I HN 0.658 nan 8.210 nan 0.000 0.491 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758