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 2z2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEPLLVVGL GNPGANYART RHNLGFVVAD LLAARLGAKF KAHKRSGAEV DATA SEQUENCE ATGRSAGRSL VLAKPRCYMN ESGRQIGPLA KFYSVAPANI IVIHDDLDLE DATA SEQUENCE FGRIRLKIGG GEGGHNGLRS VVAALGTKDF QRVRIGIGRP PGRKDPAAFV DATA SEQUENCE LENFTPAERA EVPTICEQAA DATELLIEQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 1.753 124.573 122.820 0.000 0.000 2.132 2 A HA 0.272 4.630 4.320 0.063 0.000 0.213 2 A C 0.107 177.693 177.584 0.003 0.000 1.154 2 A CA 0.343 52.380 52.037 0.001 0.000 0.753 2 A CB -0.441 18.559 19.000 0.001 0.000 0.826 2 A HN 0.770 nan 8.150 nan 0.000 0.469 3 E N 2.063 122.266 120.200 0.005 0.000 2.414 3 E HA 0.179 4.566 4.350 0.063 0.000 0.263 3 E C -2.310 174.294 176.600 0.006 0.000 1.000 3 E CA -1.551 54.855 56.400 0.009 0.000 0.914 3 E CB 0.230 29.937 29.700 0.010 0.000 0.948 3 E HN 0.358 nan 8.360 nan 0.000 0.444 4 P HA 0.128 nan 4.420 nan 0.000 0.277 4 P C -0.978 176.312 177.300 -0.016 0.000 1.240 4 P CA -0.419 62.678 63.100 -0.004 0.000 0.798 4 P CB 0.810 32.521 31.700 0.019 0.000 0.979 5 L N 2.788 123.986 121.223 -0.043 0.000 2.329 5 L HA 0.437 4.815 4.340 0.063 0.000 0.279 5 L C -0.447 176.376 176.870 -0.077 0.000 1.014 5 L CA -0.705 54.112 54.840 -0.040 0.000 0.814 5 L CB 1.414 43.455 42.059 -0.031 0.000 1.257 5 L HN 0.256 nan 8.230 nan 0.000 0.424 6 L N 5.382 126.570 121.223 -0.059 0.000 2.316 6 L HA 0.602 4.980 4.340 0.063 0.000 0.280 6 L C -1.083 175.760 176.870 -0.044 0.000 1.006 6 L CA -0.276 54.513 54.840 -0.084 0.000 0.836 6 L CB 1.540 43.557 42.059 -0.071 0.000 1.221 6 L HN 0.296 nan 8.230 nan 0.000 0.418 7 V N 6.152 126.039 119.914 -0.045 0.000 2.370 7 V HA 0.509 4.667 4.120 0.063 0.000 0.279 7 V C -0.232 175.866 176.094 0.008 0.000 1.029 7 V CA -0.546 61.750 62.300 -0.007 0.000 0.870 7 V CB 1.543 33.365 31.823 -0.003 0.000 0.984 7 V HN 0.519 nan 8.190 nan 0.000 0.451 8 V N 4.030 123.955 119.914 0.018 0.000 2.448 8 V HA 0.746 4.904 4.120 0.063 0.000 0.295 8 V C 0.636 176.770 176.094 0.067 0.000 1.025 8 V CA -0.436 61.880 62.300 0.026 0.000 0.859 8 V CB 1.822 33.636 31.823 -0.015 0.000 0.988 8 V HN 0.910 nan 8.190 nan 0.000 0.431 9 G N 4.303 113.165 108.800 0.103 0.000 2.356 9 G HA2 0.697 4.695 3.960 0.063 0.000 0.322 9 G HA3 0.697 4.695 3.960 0.063 0.000 0.322 9 G C -0.888 174.203 174.900 0.319 0.000 1.125 9 G CA -0.592 44.620 45.100 0.187 0.000 0.885 9 G HN 0.587 nan 8.290 nan 0.000 0.467 10 L N 1.268 122.616 121.223 0.207 0.000 2.334 10 L HA 0.885 5.263 4.340 0.063 0.000 0.275 10 L C 0.707 177.365 176.870 -0.354 0.000 1.036 10 L CA -0.522 54.353 54.840 0.059 0.000 0.807 10 L CB 1.970 44.008 42.059 -0.035 0.000 1.231 10 L HN 0.797 nan 8.230 nan 0.000 0.438 11 G N 1.010 109.289 108.800 -0.869 0.000 2.355 11 G HA2 0.126 4.124 3.960 0.063 0.000 0.296 11 G HA3 0.126 4.124 3.960 0.063 0.000 0.296 11 G C -1.890 172.366 174.900 -1.073 0.000 1.507 11 G CA -0.754 43.503 45.100 -1.405 0.000 0.823 11 G HN 0.404 nan 8.290 nan 0.000 0.569 12 N N 1.060 119.364 118.700 -0.659 0.000 2.508 12 N HA 0.587 5.365 4.740 0.063 0.000 0.285 12 N C -2.307 173.068 175.510 -0.225 0.000 1.144 12 N CA -0.877 51.921 53.050 -0.420 0.000 0.978 12 N CB 2.075 40.220 38.487 -0.569 0.000 1.180 12 N HN 0.362 nan 8.380 nan 0.000 0.484 13 P HA 0.326 nan 4.420 nan 0.000 0.278 13 P C -0.054 177.297 177.300 0.085 0.000 1.258 13 P CA 0.004 63.078 63.100 -0.044 0.000 0.811 13 P CB 0.873 32.437 31.700 -0.226 0.000 1.063 14 G N -0.143 108.715 108.800 0.098 0.000 2.675 14 G HA2 0.070 4.068 3.960 0.063 0.000 0.686 14 G HA3 0.070 4.068 3.960 0.063 0.000 0.686 14 G C 0.697 175.660 174.900 0.104 0.000 1.215 14 G CA -0.200 44.968 45.100 0.113 0.000 0.777 14 G HN 0.508 nan 8.290 nan 0.000 0.638 15 A N 0.710 123.558 122.820 0.046 0.000 1.933 15 A HA -0.038 4.320 4.320 0.063 0.000 0.218 15 A C 2.251 179.816 177.584 -0.032 0.000 1.175 15 A CA 2.205 54.253 52.037 0.018 0.000 0.628 15 A CB -0.385 18.616 19.000 0.003 0.000 0.814 15 A HN 0.799 nan 8.150 nan 0.000 0.444 16 N N -1.172 117.460 118.700 -0.114 0.000 2.272 16 N HA -0.163 4.615 4.740 0.063 0.000 0.185 16 N C 0.802 176.045 175.510 -0.444 0.000 1.014 16 N CA 1.515 54.369 53.050 -0.326 0.000 0.870 16 N CB -0.382 37.790 38.487 -0.525 0.000 0.975 16 N HN 0.745 nan 8.380 nan 0.000 0.433 17 Y N -0.533 119.769 120.300 0.003 0.000 2.467 17 Y HA 0.394 4.970 4.550 0.043 0.000 0.250 17 Y C 1.951 177.846 175.900 -0.009 0.000 1.155 17 Y CA -0.203 57.887 58.100 -0.016 0.000 1.249 17 Y CB 0.094 38.538 38.460 -0.027 0.000 1.146 17 Y HN -0.059 nan 8.280 nan 0.000 0.524 18 A N 1.012 123.908 122.820 0.126 0.000 1.948 18 A HA -0.204 4.154 4.320 0.063 0.000 0.220 18 A C 2.015 179.669 177.584 0.116 0.000 1.177 18 A CA 1.687 53.798 52.037 0.123 0.000 0.636 18 A CB -0.321 18.736 19.000 0.095 0.000 0.815 18 A HN 0.416 nan 8.150 nan 0.000 0.449 19 R N -0.186 120.368 120.500 0.090 0.000 2.393 19 R HA 0.096 4.474 4.340 0.063 0.000 0.244 19 R C 0.287 176.650 176.300 0.104 0.000 0.920 19 R CA 0.512 56.683 56.100 0.119 0.000 1.076 19 R CB 0.029 30.389 30.300 0.100 0.000 1.119 19 R HN 0.664 nan 8.270 nan 0.000 0.524 20 T N -2.079 112.499 114.554 0.040 0.000 2.828 20 T HA 0.168 4.556 4.350 0.063 0.000 0.290 20 T C 1.284 175.890 174.700 -0.157 0.000 1.019 20 T CA -0.637 61.409 62.100 -0.091 0.000 1.031 20 T CB 1.538 70.404 68.868 -0.003 0.000 1.001 20 T HN 0.055 nan 8.240 nan 0.000 0.531 21 R N -0.363 119.844 120.500 -0.489 0.000 2.081 21 R HA -0.119 4.259 4.340 0.063 0.000 0.235 21 R C 2.132 178.436 176.300 0.006 0.000 1.131 21 R CA 1.457 57.263 56.100 -0.489 0.000 0.960 21 R CB -0.685 29.158 30.300 -0.761 0.000 0.856 21 R HN 0.691 nan 8.270 nan 0.000 0.436 22 H N 0.244 119.230 119.070 -0.140 0.000 2.561 22 H HA 0.017 4.639 4.556 0.109 0.000 0.278 22 H C 0.584 175.873 175.328 -0.065 0.000 1.014 22 H CA 0.806 56.810 56.048 -0.075 0.000 1.211 22 H CB -0.089 29.583 29.762 -0.151 0.000 1.365 22 H HN 0.082 nan 8.280 nan 0.000 0.594 23 N N -0.750 117.963 118.700 0.022 0.000 2.214 23 N HA 0.103 4.880 4.740 0.063 0.000 0.214 23 N C 1.354 176.904 175.510 0.066 0.000 1.132 23 N CA -0.063 52.940 53.050 -0.078 0.000 0.856 23 N CB 0.238 38.694 38.487 -0.051 0.000 1.020 23 N HN 0.253 nan 8.380 nan 0.000 0.509 24 L N -0.487 120.819 121.223 0.139 0.000 2.079 24 L HA -0.129 4.249 4.340 0.063 0.000 0.210 24 L C 2.308 179.258 176.870 0.134 0.000 1.081 24 L CA 1.473 56.411 54.840 0.163 0.000 0.752 24 L CB -0.706 41.459 42.059 0.177 0.000 0.896 24 L HN 0.311 nan 8.230 nan 0.000 0.433 25 G N -0.456 108.417 108.800 0.122 0.000 2.440 25 G HA2 -0.293 3.705 3.960 0.063 0.000 0.218 25 G HA3 -0.293 3.705 3.960 0.063 0.000 0.218 25 G C 1.358 176.419 174.900 0.268 0.000 1.154 25 G CA 0.490 45.683 45.100 0.155 0.000 0.767 25 G HN 0.164 nan 8.290 nan 0.000 0.552 26 F N 0.760 120.709 119.950 -0.002 0.000 2.146 26 F HA -0.023 4.548 4.527 0.075 0.000 0.298 26 F C 2.910 178.700 175.800 -0.017 0.000 1.096 26 F CA 0.177 58.152 58.000 -0.041 0.000 1.275 26 F CB -0.844 38.126 39.000 -0.051 0.000 1.008 26 F HN -0.012 nan 8.300 nan 0.000 0.480 27 V N -0.685 119.363 119.914 0.223 0.000 2.343 27 V HA -0.267 3.890 4.120 0.063 0.000 0.247 27 V C 2.360 178.512 176.094 0.096 0.000 1.051 27 V CA 1.533 63.913 62.300 0.133 0.000 1.036 27 V CB -0.878 31.018 31.823 0.121 0.000 0.654 27 V HN 0.141 nan 8.190 nan 0.000 0.451 28 V N 0.211 120.182 119.914 0.094 0.000 2.453 28 V HA -0.153 4.005 4.120 0.063 0.000 0.247 28 V C 2.663 178.805 176.094 0.081 0.000 1.048 28 V CA 1.662 64.002 62.300 0.067 0.000 1.049 28 V CB -1.042 30.810 31.823 0.049 0.000 0.672 28 V HN 0.539 nan 8.190 nan 0.000 0.457 29 A N -0.055 122.827 122.820 0.103 0.000 1.933 29 A HA -0.225 4.132 4.320 0.063 0.000 0.218 29 A C 1.989 179.702 177.584 0.216 0.000 1.175 29 A CA 1.916 54.038 52.037 0.143 0.000 0.628 29 A CB -0.495 18.570 19.000 0.109 0.000 0.814 29 A HN 0.526 nan 8.150 nan 0.000 0.444 30 D N -0.355 120.134 120.400 0.148 0.000 2.117 30 D HA -0.083 4.595 4.640 0.063 0.000 0.198 30 D C 1.827 178.205 176.300 0.129 0.000 0.982 30 D CA 0.832 54.946 54.000 0.190 0.000 0.828 30 D CB -0.341 40.512 40.800 0.088 0.000 0.967 30 D HN 0.272 nan 8.370 nan 0.000 0.464 31 L N 0.775 122.048 121.223 0.083 0.000 1.989 31 L HA -0.158 4.220 4.340 0.063 0.000 0.211 31 L C 2.513 179.405 176.870 0.038 0.000 1.071 31 L CA 1.254 56.124 54.840 0.050 0.000 0.749 31 L CB -0.695 41.385 42.059 0.035 0.000 0.890 31 L HN 0.050 nan 8.230 nan 0.000 0.431 32 L N -1.450 119.799 121.223 0.043 0.000 2.012 32 L HA -0.251 4.127 4.340 0.063 0.000 0.210 32 L C 2.623 179.486 176.870 -0.011 0.000 1.073 32 L CA 1.337 56.187 54.840 0.016 0.000 0.748 32 L CB -0.854 41.218 42.059 0.021 0.000 0.891 32 L HN 0.318 nan 8.230 nan 0.000 0.431 33 A N -0.113 122.705 122.820 -0.003 0.000 1.902 33 A HA -0.160 4.198 4.320 0.063 0.000 0.217 33 A C 2.536 180.085 177.584 -0.059 0.000 1.181 33 A CA 1.715 53.690 52.037 -0.103 0.000 0.623 33 A CB -0.709 18.180 19.000 -0.186 0.000 0.818 33 A HN 0.410 nan 8.150 nan 0.000 0.443 34 A N -0.094 122.726 122.820 0.001 0.000 1.858 34 A HA -0.189 4.169 4.320 0.063 0.000 0.216 34 A C 2.227 179.803 177.584 -0.014 0.000 1.190 34 A CA 1.607 53.645 52.037 0.001 0.000 0.617 34 A CB -0.550 18.463 19.000 0.022 0.000 0.827 34 A HN 0.545 nan 8.150 nan 0.000 0.443 35 R N -0.172 120.321 120.500 -0.011 0.000 2.113 35 R HA -0.133 4.244 4.340 0.063 0.000 0.244 35 R C 1.431 177.715 176.300 -0.027 0.000 1.142 35 R CA 1.623 57.714 56.100 -0.016 0.000 0.953 35 R CB -0.574 29.718 30.300 -0.014 0.000 0.860 35 R HN 0.656 nan 8.270 nan 0.000 0.438 36 L N -2.066 119.132 121.223 -0.041 0.000 2.851 36 L HA 0.385 4.763 4.340 0.063 0.000 0.237 36 L C 0.465 177.301 176.870 -0.058 0.000 1.257 36 L CA 0.393 55.204 54.840 -0.049 0.000 1.061 36 L CB -0.531 41.492 42.059 -0.060 0.000 1.372 36 L HN 0.333 nan 8.230 nan 0.000 0.493 37 G N 1.108 109.879 108.800 -0.048 0.000 2.380 37 G HA2 -0.288 3.710 3.960 0.063 0.000 0.298 37 G HA3 -0.288 3.710 3.960 0.063 0.000 0.298 37 G C 0.472 175.330 174.900 -0.070 0.000 0.989 37 G CA 0.618 45.690 45.100 -0.047 0.000 0.836 37 G HN 0.975 nan 8.290 nan 0.000 0.511 38 A N -0.716 122.038 122.820 -0.111 0.000 2.295 38 A HA 0.799 5.156 4.320 0.063 0.000 0.318 38 A C 0.397 177.860 177.584 -0.202 0.000 1.134 38 A CA -0.411 51.528 52.037 -0.163 0.000 0.827 38 A CB 1.245 20.110 19.000 -0.226 0.000 1.136 38 A HN 0.340 nan 8.150 nan 0.000 0.493 39 K N 1.809 122.092 120.400 -0.194 0.000 2.378 39 K HA 0.450 4.808 4.320 0.063 0.000 0.252 39 K C -1.671 174.821 176.600 -0.179 0.000 0.931 39 K CA -0.480 55.721 56.287 -0.142 0.000 0.794 39 K CB 0.850 33.328 32.500 -0.037 0.000 1.181 39 K HN 0.519 nan 8.250 nan 0.000 0.425 40 F N 2.910 122.835 119.950 -0.043 0.000 2.495 40 F HA 0.231 4.797 4.527 0.066 0.000 0.365 40 F C 0.998 176.779 175.800 -0.032 0.000 1.090 40 F CA 0.476 58.446 58.000 -0.050 0.000 1.235 40 F CB 0.691 39.640 39.000 -0.085 0.000 1.119 40 F HN 0.190 nan 8.300 nan 0.000 0.562 41 K N 1.781 122.276 120.400 0.159 0.000 2.435 41 K HA 0.711 5.068 4.320 0.063 0.000 0.251 41 K C -0.805 175.856 176.600 0.101 0.000 0.954 41 K CA -1.256 55.089 56.287 0.098 0.000 0.820 41 K CB 2.112 34.649 32.500 0.061 0.000 1.292 41 K HN 0.624 nan 8.250 nan 0.000 0.436 42 A N 1.413 124.269 122.820 0.060 0.000 2.511 42 A HA 0.021 4.379 4.320 0.063 0.000 0.242 42 A C -0.720 176.896 177.584 0.053 0.000 1.069 42 A CA 0.452 52.515 52.037 0.045 0.000 0.763 42 A CB -0.282 18.723 19.000 0.008 0.000 1.001 42 A HN 0.760 nan 8.150 nan 0.000 0.498 43 H N 1.396 120.437 119.070 -0.049 0.000 2.725 43 H HA 0.354 4.948 4.556 0.063 0.000 0.283 43 H C 1.078 176.329 175.328 -0.129 0.000 1.110 43 H CA -0.357 55.623 56.048 -0.113 0.000 1.289 43 H CB 0.932 30.635 29.762 -0.098 0.000 1.400 43 H HN 0.729 nan 8.280 nan 0.000 0.493 44 K N 2.939 123.150 120.400 -0.315 0.000 2.439 44 K HA -0.052 4.306 4.320 0.063 0.000 0.197 44 K C 1.287 177.742 176.600 -0.240 0.000 1.041 44 K CA 0.656 56.814 56.287 -0.214 0.000 0.970 44 K CB 0.299 32.699 32.500 -0.166 0.000 0.773 44 K HN 0.261 nan 8.250 nan 0.000 0.479 45 R N 0.646 120.867 120.500 -0.465 0.000 2.275 45 R HA 0.051 4.428 4.340 0.063 0.000 0.199 45 R C 1.669 177.950 176.300 -0.032 0.000 0.989 45 R CA 1.181 57.108 56.100 -0.289 0.000 1.016 45 R CB 0.334 30.334 30.300 -0.501 0.000 0.918 45 R HN 0.519 nan 8.270 nan 0.000 0.473 46 S N -3.979 111.788 115.700 0.113 0.000 2.727 46 S HA 0.295 4.803 4.470 0.063 0.000 0.249 46 S C 1.432 176.077 174.600 0.075 0.000 1.079 46 S CA 0.301 58.585 58.200 0.140 0.000 0.912 46 S CB 1.051 64.365 63.200 0.189 0.000 0.861 46 S HN 0.275 nan 8.310 nan 0.000 0.484 47 G N 1.483 110.323 108.800 0.067 0.000 2.234 47 G HA2 -0.048 3.949 3.960 0.063 0.000 0.235 47 G HA3 -0.048 3.949 3.960 0.063 0.000 0.235 47 G C 0.424 175.344 174.900 0.033 0.000 0.997 47 G CA 0.071 45.190 45.100 0.031 0.000 0.623 47 G HN 1.293 nan 8.290 nan 0.000 0.514 48 A N 0.245 123.095 122.820 0.050 0.000 2.257 48 A HA 0.748 5.106 4.320 0.063 0.000 0.290 48 A C 0.428 178.037 177.584 0.041 0.000 1.201 48 A CA 0.503 52.550 52.037 0.017 0.000 0.863 48 A CB 0.344 19.344 19.000 -0.001 0.000 1.256 48 A HN 1.088 nan 8.150 nan 0.000 0.506 49 E N -0.535 119.669 120.200 0.007 0.000 2.212 49 E HA 0.631 5.018 4.350 0.063 0.000 0.268 49 E C -1.454 175.269 176.600 0.204 0.000 0.902 49 E CA -0.760 55.690 56.400 0.083 0.000 0.779 49 E CB 1.704 31.416 29.700 0.019 0.000 1.172 49 E HN 0.239 nan 8.360 nan 0.000 0.409 50 V N 0.870 120.920 119.914 0.225 0.000 2.864 50 V HA 0.780 4.938 4.120 0.063 0.000 0.314 50 V C -0.646 175.434 176.094 -0.022 0.000 1.073 50 V CA -0.732 61.657 62.300 0.148 0.000 0.956 50 V CB 1.783 33.637 31.823 0.052 0.000 1.023 50 V HN 0.926 nan 8.190 nan 0.000 0.435 51 A N 1.857 124.489 122.820 -0.314 0.000 2.381 51 A HA 0.854 5.212 4.320 0.063 0.000 0.299 51 A C -0.261 177.124 177.584 -0.331 0.000 1.049 51 A CA -0.376 51.332 52.037 -0.548 0.000 0.715 51 A CB 1.694 19.896 19.000 -1.329 0.000 1.222 51 A HN 0.959 nan 8.150 nan 0.000 0.428 52 T N -0.374 114.051 114.554 -0.216 0.000 2.912 52 T HA 0.938 5.326 4.350 0.063 0.000 0.288 52 T C 0.229 174.852 174.700 -0.129 0.000 1.030 52 T CA -0.091 61.916 62.100 -0.154 0.000 1.020 52 T CB 1.938 70.759 68.868 -0.078 0.000 1.056 52 T HN 2.093 nan 8.240 nan 0.000 0.480 53 G N 0.894 109.630 108.800 -0.107 0.000 2.428 53 G HA2 0.589 4.587 3.960 0.063 0.000 0.305 53 G HA3 0.589 4.587 3.960 0.063 0.000 0.305 53 G C -1.925 172.936 174.900 -0.065 0.000 1.260 53 G CA -1.133 43.918 45.100 -0.081 0.000 0.853 53 G HN 0.809 nan 8.290 nan 0.000 0.480 54 R N -0.678 119.791 120.500 -0.052 0.000 2.621 54 R HA 0.724 5.102 4.340 0.063 0.000 0.284 54 R C -1.371 174.907 176.300 -0.036 0.000 0.998 54 R CA -0.689 55.387 56.100 -0.041 0.000 0.895 54 R CB 2.215 32.496 30.300 -0.030 0.000 1.195 54 R HN 0.571 nan 8.270 nan 0.000 0.450 55 S N 0.779 116.460 115.700 -0.032 0.000 2.575 55 S HA 0.517 5.024 4.470 0.063 0.000 0.278 55 S C -0.133 174.454 174.600 -0.021 0.000 1.139 55 S CA 0.400 58.584 58.200 -0.027 0.000 0.954 55 S CB 1.594 64.777 63.200 -0.029 0.000 1.054 55 S HN 0.921 nan 8.310 nan 0.000 0.483 56 A N 2.812 125.622 122.820 -0.017 0.000 2.832 56 A HA 0.030 4.387 4.320 0.063 0.000 0.280 56 A C 1.620 179.196 177.584 -0.013 0.000 1.464 56 A CA 1.354 53.383 52.037 -0.013 0.000 0.804 56 A CB -2.300 16.693 19.000 -0.012 0.000 1.020 56 A HN 2.723 nan 8.150 nan 0.000 0.563 57 G N -2.676 106.116 108.800 -0.014 0.000 2.155 57 G HA2 -0.257 3.740 3.960 0.063 0.000 0.257 57 G HA3 -0.257 3.740 3.960 0.063 0.000 0.257 57 G C 0.081 174.973 174.900 -0.013 0.000 0.983 57 G CA 0.853 45.946 45.100 -0.013 0.000 0.676 57 G HN 1.139 nan 8.290 nan 0.000 0.528 58 R N 0.186 120.676 120.500 -0.017 0.000 2.664 58 R HA 0.625 5.003 4.340 0.063 0.000 0.286 58 R C 0.169 176.454 176.300 -0.025 0.000 0.967 58 R CA -0.463 55.627 56.100 -0.018 0.000 0.933 58 R CB 1.440 31.729 30.300 -0.018 0.000 1.146 58 R HN 0.227 nan 8.270 nan 0.000 0.468 59 S N 2.341 118.027 115.700 -0.025 0.000 2.510 59 S HA 0.242 4.750 4.470 0.063 0.000 0.279 59 S C -0.338 174.229 174.600 -0.055 0.000 1.284 59 S CA -0.421 57.758 58.200 -0.033 0.000 1.059 59 S CB 0.103 63.290 63.200 -0.021 0.000 0.901 59 S HN 0.279 nan 8.310 nan 0.000 0.491 60 L N 6.350 127.529 121.223 -0.074 0.000 2.362 60 L HA 0.630 5.008 4.340 0.063 0.000 0.275 60 L C -1.072 175.705 176.870 -0.155 0.000 0.998 60 L CA -0.558 54.222 54.840 -0.099 0.000 0.820 60 L CB 1.851 43.861 42.059 -0.082 0.000 1.270 60 L HN 0.503 nan 8.230 nan 0.000 0.415 61 V N 5.994 125.787 119.914 -0.202 0.000 2.376 61 V HA 0.422 4.580 4.120 0.063 0.000 0.287 61 V C 0.139 176.108 176.094 -0.207 0.000 1.015 61 V CA -0.565 61.557 62.300 -0.297 0.000 0.834 61 V CB 1.849 33.322 31.823 -0.583 0.000 1.001 61 V HN 0.532 nan 8.190 nan 0.000 0.428 62 L N 4.256 125.374 121.223 -0.174 0.000 2.334 62 L HA 0.916 5.294 4.340 0.063 0.000 0.277 62 L C 0.328 177.236 176.870 0.062 0.000 1.075 62 L CA -0.194 54.608 54.840 -0.062 0.000 0.804 62 L CB 1.568 43.562 42.059 -0.109 0.000 1.174 62 L HN 0.724 nan 8.230 nan 0.000 0.438 63 A N 3.126 126.033 122.820 0.146 0.000 2.572 63 A HA 0.775 5.132 4.320 0.063 0.000 0.295 63 A C -1.290 176.301 177.584 0.012 0.000 1.072 63 A CA -0.767 51.350 52.037 0.132 0.000 0.691 63 A CB 1.816 20.818 19.000 0.003 0.000 1.291 63 A HN 0.678 nan 8.150 nan 0.000 0.404 64 K N 1.705 122.017 120.400 -0.147 0.000 2.601 64 K HA 0.468 4.825 4.320 0.063 0.000 0.249 64 K C -3.042 173.445 176.600 -0.189 0.000 0.966 64 K CA -1.632 54.441 56.287 -0.357 0.000 0.827 64 K CB 2.531 34.386 32.500 -1.074 0.000 1.178 64 K HN 0.374 nan 8.250 nan 0.000 0.437 65 P HA 0.106 nan 4.420 nan 0.000 0.269 65 P C -0.060 177.268 177.300 0.047 0.000 1.215 65 P CA -0.159 62.968 63.100 0.044 0.000 0.780 65 P CB 0.669 32.421 31.700 0.087 0.000 0.898 66 R N 0.361 120.864 120.500 0.004 0.000 2.397 66 R HA 0.145 4.522 4.340 0.063 0.000 0.241 66 R C 0.571 176.836 176.300 -0.058 0.000 0.914 66 R CA 0.106 56.192 56.100 -0.024 0.000 1.071 66 R CB -0.186 30.090 30.300 -0.041 0.000 1.116 66 R HN 0.629 nan 8.270 nan 0.000 0.524 67 C N -1.441 117.837 119.300 -0.036 0.000 2.478 67 C HA 0.484 4.982 4.460 0.063 0.000 0.379 67 C C 0.575 175.491 174.990 -0.123 0.000 1.470 67 C CA -1.619 57.367 59.018 -0.054 0.000 2.066 67 C CB -0.131 27.632 27.740 0.039 0.000 2.001 67 C HN 0.132 nan 8.230 nan 0.000 0.550 68 Y N 0.177 120.465 120.300 -0.019 0.000 2.379 68 Y HA 0.259 4.844 4.550 0.059 0.000 0.337 68 Y C 1.737 177.596 175.900 -0.069 0.000 1.238 68 Y CA 0.238 58.297 58.100 -0.068 0.000 1.405 68 Y CB 0.367 38.779 38.460 -0.080 0.000 1.310 68 Y HN 0.782 nan 8.280 nan 0.000 0.569 69 M N 2.024 121.645 119.600 0.035 0.000 2.116 69 M HA -0.330 4.188 4.480 0.063 0.000 0.255 69 M C 1.498 177.815 176.300 0.028 0.000 1.075 69 M CA 2.052 57.340 55.300 -0.020 0.000 1.087 69 M CB -0.766 31.795 32.600 -0.065 0.000 1.340 69 M HN 0.768 nan 8.290 nan 0.000 0.402 70 N N -0.629 118.101 118.700 0.050 0.000 2.443 70 N HA -0.119 4.658 4.740 0.063 0.000 0.184 70 N C 0.690 176.225 175.510 0.041 0.000 1.037 70 N CA 1.029 54.103 53.050 0.040 0.000 0.896 70 N CB 0.053 38.552 38.487 0.020 0.000 0.959 70 N HN 0.384 nan 8.380 nan 0.000 0.442 71 E N -1.492 118.742 120.200 0.056 0.000 2.501 71 E HA 0.261 4.649 4.350 0.063 0.000 0.201 71 E C 1.278 177.899 176.600 0.034 0.000 1.016 71 E CA -0.103 56.326 56.400 0.048 0.000 0.920 71 E CB 0.252 29.994 29.700 0.069 0.000 1.023 71 E HN 0.086 nan 8.360 nan 0.000 0.474 72 S N -0.069 115.647 115.700 0.027 0.000 2.372 72 S HA -0.244 4.263 4.470 0.063 0.000 0.227 72 S C 2.045 176.641 174.600 -0.007 0.000 1.044 72 S CA 1.539 59.746 58.200 0.013 0.000 1.050 72 S CB -0.612 62.590 63.200 0.003 0.000 0.901 72 S HN 0.559 nan 8.310 nan 0.000 0.447 73 G N 2.348 111.138 108.800 -0.017 0.000 2.469 73 G HA2 -0.303 3.695 3.960 0.063 0.000 0.220 73 G HA3 -0.303 3.695 3.960 0.063 0.000 0.220 73 G C 1.304 176.196 174.900 -0.013 0.000 1.136 73 G CA 1.091 46.171 45.100 -0.033 0.000 0.759 73 G HN 0.698 nan 8.290 nan 0.000 0.562 74 R N -0.038 120.465 120.500 0.005 0.000 2.285 74 R HA 0.072 4.450 4.340 0.063 0.000 0.213 74 R C 1.993 178.304 176.300 0.018 0.000 1.068 74 R CA 1.317 57.425 56.100 0.014 0.000 1.004 74 R CB -0.210 30.102 30.300 0.021 0.000 0.873 74 R HN 0.405 nan 8.270 nan 0.000 0.467 75 Q N 0.289 120.097 119.800 0.014 0.000 2.390 75 Q HA 0.184 4.562 4.340 0.063 0.000 0.216 75 Q C 2.112 178.120 176.000 0.013 0.000 0.916 75 Q CA 0.352 56.167 55.803 0.020 0.000 0.911 75 Q CB 0.279 29.029 28.738 0.020 0.000 1.035 75 Q HN 0.351 nan 8.270 nan 0.000 0.541 76 I N 0.862 121.427 120.570 -0.009 0.000 2.252 76 I HA -0.157 4.051 4.170 0.063 0.000 0.245 76 I C 2.293 178.404 176.117 -0.011 0.000 1.102 76 I CA 1.212 62.496 61.300 -0.028 0.000 1.385 76 I CB -0.531 37.422 38.000 -0.078 0.000 1.064 76 I HN 0.229 nan 8.210 nan 0.000 0.414 77 G N 1.936 110.730 108.800 -0.009 0.000 2.480 77 G HA2 -0.191 3.807 3.960 0.063 0.000 0.216 77 G HA3 -0.191 3.807 3.960 0.063 0.000 0.216 77 G C -0.609 174.318 174.900 0.045 0.000 1.200 77 G CA 0.818 45.924 45.100 0.010 0.000 0.782 77 G HN 0.293 nan 8.290 nan 0.000 0.554 78 P HA -0.025 nan 4.420 nan 0.000 0.220 78 P C 1.885 179.264 177.300 0.131 0.000 1.148 78 P CA 0.349 63.500 63.100 0.086 0.000 0.803 78 P CB 0.005 31.749 31.700 0.072 0.000 0.782 79 L N -0.378 120.905 121.223 0.100 0.000 2.072 79 L HA -0.018 4.360 4.340 0.063 0.000 0.205 79 L C 2.243 179.253 176.870 0.233 0.000 1.079 79 L CA 1.786 56.693 54.840 0.112 0.000 0.752 79 L CB -1.496 40.573 42.059 0.018 0.000 0.906 79 L HN -0.128 nan 8.230 nan 0.000 0.436 80 A N -0.761 122.147 122.820 0.147 0.000 1.933 80 A HA -0.260 4.098 4.320 0.063 0.000 0.218 80 A C 2.441 180.119 177.584 0.157 0.000 1.175 80 A CA 1.940 54.065 52.037 0.146 0.000 0.628 80 A CB -0.586 18.454 19.000 0.068 0.000 0.814 80 A HN 0.461 nan 8.150 nan 0.000 0.444 81 K N -1.493 118.987 120.400 0.133 0.000 2.057 81 K HA -0.167 4.191 4.320 0.063 0.000 0.207 81 K C 1.821 178.485 176.600 0.106 0.000 1.049 81 K CA 1.623 57.972 56.287 0.104 0.000 0.931 81 K CB -0.343 32.212 32.500 0.092 0.000 0.714 81 K HN 0.392 nan 8.250 nan 0.000 0.440 82 F N 0.615 120.557 119.950 -0.014 0.000 2.126 82 F HA -0.215 4.349 4.527 0.063 0.000 0.299 82 F C 1.190 176.843 175.800 -0.245 0.000 1.096 82 F CA 1.589 59.508 58.000 -0.135 0.000 1.255 82 F CB -0.106 38.801 39.000 -0.155 0.000 0.997 82 F HN 0.067 nan 8.300 nan 0.000 0.479 83 Y N -0.047 120.313 120.300 0.100 0.000 2.468 83 Y HA 0.249 4.837 4.550 0.063 0.000 0.268 83 Y C 1.221 177.102 175.900 -0.032 0.000 1.177 83 Y CA 0.257 58.352 58.100 -0.009 0.000 1.265 83 Y CB -0.431 38.071 38.460 0.069 0.000 1.103 83 Y HN -0.107 nan 8.280 nan 0.000 0.522 84 S N 0.482 116.228 115.700 0.077 0.000 3.550 84 S HA -0.133 4.374 4.470 0.063 0.000 0.372 84 S C -0.269 174.373 174.600 0.071 0.000 0.966 84 S CA 0.261 58.490 58.200 0.047 0.000 1.229 84 S CB -1.797 61.404 63.200 0.001 0.000 0.917 84 S HN 0.146 nan 8.310 nan 0.000 0.496 85 V N 1.288 121.259 119.914 0.095 0.000 2.370 85 V HA 0.689 4.847 4.120 0.063 0.000 0.279 85 V C 0.722 176.849 176.094 0.056 0.000 1.029 85 V CA -0.352 61.991 62.300 0.071 0.000 0.870 85 V CB 1.360 33.225 31.823 0.071 0.000 0.984 85 V HN 0.724 nan 8.190 nan 0.000 0.451 86 A N 6.751 129.599 122.820 0.046 0.000 2.425 86 A HA 0.469 4.827 4.320 0.063 0.000 0.249 86 A C -1.182 176.437 177.584 0.058 0.000 1.084 86 A CA -0.980 51.085 52.037 0.047 0.000 0.781 86 A CB 0.053 19.077 19.000 0.040 0.000 1.019 86 A HN 0.712 nan 8.150 nan 0.000 0.490 87 P HA -0.277 nan 4.420 nan 0.000 0.218 87 P C 1.606 178.986 177.300 0.133 0.000 1.154 87 P CA 2.615 65.779 63.100 0.107 0.000 0.872 87 P CB 0.124 31.901 31.700 0.129 0.000 0.790 88 A N -0.901 121.977 122.820 0.096 0.000 2.024 88 A HA -0.185 4.173 4.320 0.063 0.000 0.220 88 A C 1.845 179.473 177.584 0.072 0.000 1.164 88 A CA 1.604 53.689 52.037 0.080 0.000 0.643 88 A CB -1.081 17.949 19.000 0.050 0.000 0.806 88 A HN 0.179 nan 8.150 nan 0.000 0.451 89 N N -0.277 118.459 118.700 0.061 0.000 2.268 89 N HA 0.215 4.993 4.740 0.063 0.000 0.204 89 N C -0.372 175.165 175.510 0.044 0.000 1.124 89 N CA 0.209 53.285 53.050 0.044 0.000 0.838 89 N CB 0.260 38.765 38.487 0.029 0.000 0.994 89 N HN 0.467 nan 8.380 nan 0.000 0.489 90 I N 1.402 122.015 120.570 0.072 0.000 2.336 90 I HA 0.338 4.545 4.170 0.063 0.000 0.292 90 I C -0.105 176.078 176.117 0.110 0.000 0.991 90 I CA -0.485 60.851 61.300 0.059 0.000 1.227 90 I CB 1.415 39.431 38.000 0.027 0.000 1.366 90 I HN -0.284 nan 8.210 nan 0.000 0.466 91 I N 7.222 127.837 120.570 0.075 0.000 2.382 91 I HA 0.304 4.512 4.170 0.063 0.000 0.286 91 I C -0.412 175.762 176.117 0.095 0.000 1.002 91 I CA -0.811 60.552 61.300 0.104 0.000 1.135 91 I CB 1.956 39.993 38.000 0.062 0.000 1.288 91 I HN 0.307 nan 8.210 nan 0.000 0.448 92 V N 7.388 127.399 119.914 0.162 0.000 2.417 92 V HA 0.587 4.745 4.120 0.063 0.000 0.291 92 V C -0.325 175.880 176.094 0.185 0.000 1.024 92 V CA -0.367 62.011 62.300 0.130 0.000 0.861 92 V CB 1.582 33.439 31.823 0.058 0.000 0.985 92 V HN 0.554 nan 8.190 nan 0.000 0.436 93 I N 8.581 129.222 120.570 0.119 0.000 2.342 93 I HA 0.568 4.775 4.170 0.063 0.000 0.291 93 I C 0.049 176.220 176.117 0.090 0.000 1.010 93 I CA -0.263 61.078 61.300 0.068 0.000 1.308 93 I CB 0.621 38.651 38.000 0.051 0.000 1.400 93 I HN 0.902 nan 8.210 nan 0.000 0.488 94 H N 4.153 123.209 119.070 -0.023 0.000 3.016 94 H HA 0.340 4.931 4.556 0.059 0.000 0.362 94 H C -1.738 173.609 175.328 0.030 0.000 1.233 94 H CA -1.106 54.902 56.048 -0.067 0.000 1.124 94 H CB 1.289 30.862 29.762 -0.314 0.000 1.850 94 H HN 0.569 nan 8.280 nan 0.000 0.549 95 D N 1.043 121.560 120.400 0.195 0.000 2.372 95 D HA 0.149 4.827 4.640 0.063 0.000 0.243 95 D C -0.547 175.960 176.300 0.345 0.000 1.121 95 D CA -0.008 54.130 54.000 0.231 0.000 0.898 95 D CB 1.751 42.742 40.800 0.320 0.000 1.202 95 D HN 0.519 nan 8.370 nan 0.000 0.428 96 D N 1.587 122.136 120.400 0.248 0.000 2.686 96 D HA 0.144 4.822 4.640 0.063 0.000 0.249 96 D C 0.916 177.366 176.300 0.249 0.000 1.260 96 D CA -0.585 53.582 54.000 0.279 0.000 0.910 96 D CB 1.723 42.624 40.800 0.168 0.000 1.323 96 D HN 0.296 nan 8.370 nan 0.000 0.561 97 L N 2.012 123.392 121.223 0.262 0.000 2.291 97 L HA -0.030 4.348 4.340 0.063 0.000 0.214 97 L C 1.219 178.186 176.870 0.162 0.000 1.120 97 L CA 0.709 55.686 54.840 0.229 0.000 0.799 97 L CB 0.105 42.285 42.059 0.202 0.000 0.925 97 L HN 0.319 nan 8.230 nan 0.000 0.446 98 D N -0.149 120.338 120.400 0.144 0.000 2.336 98 D HA 0.145 4.822 4.640 0.063 0.000 0.229 98 D C 0.073 176.428 176.300 0.092 0.000 1.061 98 D CA 0.514 54.575 54.000 0.103 0.000 0.875 98 D CB 0.552 41.407 40.800 0.091 0.000 0.904 98 D HN 0.090 nan 8.370 nan 0.000 0.525 99 L N 0.832 122.120 121.223 0.108 0.000 2.362 99 L HA 0.225 4.602 4.340 0.063 0.000 0.271 99 L C 0.411 177.349 176.870 0.113 0.000 1.002 99 L CA -0.996 53.897 54.840 0.087 0.000 0.818 99 L CB 2.064 44.160 42.059 0.062 0.000 1.298 99 L HN -0.222 nan 8.230 nan 0.000 0.420 100 E N 1.348 121.606 120.200 0.097 0.000 2.437 100 E HA -0.029 4.359 4.350 0.063 0.000 0.263 100 E C -0.580 176.118 176.600 0.163 0.000 1.030 100 E CA -0.122 56.359 56.400 0.135 0.000 0.934 100 E CB 0.453 30.215 29.700 0.104 0.000 0.943 100 E HN 0.352 nan 8.360 nan 0.000 0.444 101 F N 1.624 121.631 119.950 0.095 0.000 2.580 101 F HA 0.048 4.611 4.527 0.060 0.000 0.398 101 F C 1.366 177.194 175.800 0.047 0.000 1.023 101 F CA 1.612 59.672 58.000 0.100 0.000 1.188 101 F CB -0.113 38.958 39.000 0.117 0.000 1.005 101 F HN 0.637 nan 8.300 nan 0.000 0.546 102 G N 4.517 112.921 108.800 -0.660 0.000 2.217 102 G HA2 -0.346 3.652 3.960 0.063 0.000 0.246 102 G HA3 -0.346 3.652 3.960 0.063 0.000 0.246 102 G C 0.532 175.288 174.900 -0.240 0.000 0.990 102 G CA 0.104 44.865 45.100 -0.564 0.000 0.627 102 G HN 0.887 nan 8.290 nan 0.000 0.522 103 R N 0.794 121.217 120.500 -0.128 0.000 2.298 103 R HA 0.621 4.998 4.340 0.063 0.000 0.310 103 R C 0.096 176.355 176.300 -0.069 0.000 1.068 103 R CA -0.345 55.714 56.100 -0.068 0.000 0.957 103 R CB 0.113 30.401 30.300 -0.019 0.000 1.003 103 R HN 0.284 nan 8.270 nan 0.000 0.454 104 I N 5.004 125.534 120.570 -0.067 0.000 2.377 104 I HA 0.477 4.685 4.170 0.063 0.000 0.293 104 I C 0.047 176.137 176.117 -0.046 0.000 0.987 104 I CA -0.911 60.349 61.300 -0.066 0.000 1.185 104 I CB 1.460 39.417 38.000 -0.071 0.000 1.341 104 I HN 0.491 nan 8.210 nan 0.000 0.455 105 R N 6.006 126.479 120.500 -0.045 0.000 2.771 105 R HA 0.685 5.063 4.340 0.063 0.000 0.274 105 R C -1.198 175.086 176.300 -0.027 0.000 0.987 105 R CA -0.960 55.123 56.100 -0.027 0.000 0.908 105 R CB 2.366 32.659 30.300 -0.013 0.000 1.213 105 R HN 0.522 nan 8.270 nan 0.000 0.468 106 L N 1.128 122.342 121.223 -0.015 0.000 2.334 106 L HA 0.658 5.036 4.340 0.063 0.000 0.272 106 L C 0.028 176.896 176.870 -0.002 0.000 1.020 106 L CA -0.755 54.081 54.840 -0.007 0.000 0.812 106 L CB 1.501 43.556 42.059 -0.006 0.000 1.264 106 L HN 0.513 nan 8.230 nan 0.000 0.439 107 K N 1.794 122.195 120.400 0.002 0.000 2.622 107 K HA 0.453 4.811 4.320 0.063 0.000 0.273 107 K C -2.256 174.323 176.600 -0.035 0.000 0.957 107 K CA -0.722 55.558 56.287 -0.013 0.000 0.861 107 K CB 2.500 34.996 32.500 -0.007 0.000 1.405 107 K HN 0.455 nan 8.250 nan 0.000 0.406 108 I N 3.116 123.652 120.570 -0.057 0.000 2.389 108 I HA 0.646 4.854 4.170 0.063 0.000 0.288 108 I C 0.250 176.281 176.117 -0.143 0.000 0.999 108 I CA 1.250 62.495 61.300 -0.093 0.000 1.129 108 I CB 1.179 39.150 38.000 -0.049 0.000 1.288 108 I HN 0.967 nan 8.210 nan 0.000 0.444 109 G N 4.537 113.174 108.800 -0.270 0.000 2.598 109 G HA2 0.381 4.379 3.960 0.063 0.000 0.244 109 G HA3 0.381 4.379 3.960 0.063 0.000 0.244 109 G C 0.433 175.206 174.900 -0.211 0.000 1.302 109 G CA -0.200 44.737 45.100 -0.273 0.000 0.903 109 G HN 2.381 nan 8.290 nan 0.000 0.575 110 G N -2.203 106.513 108.800 -0.140 0.000 2.660 110 G HA2 0.514 4.512 3.960 0.063 0.000 0.247 110 G HA3 0.514 4.512 3.960 0.063 0.000 0.247 110 G C 1.016 175.863 174.900 -0.088 0.000 1.328 110 G CA 0.705 45.752 45.100 -0.089 0.000 0.884 110 G HN 2.577 nan 8.290 nan 0.000 0.531 111 G N -1.482 107.291 108.800 -0.045 0.000 2.580 111 G HA2 0.527 4.524 3.960 0.063 0.000 0.278 111 G HA3 0.527 4.524 3.960 0.063 0.000 0.278 111 G C 0.545 175.431 174.900 -0.024 0.000 1.212 111 G CA 0.626 45.711 45.100 -0.025 0.000 0.939 111 G HN 0.777 nan 8.290 nan 0.000 0.513 112 E N -0.649 119.554 120.200 0.005 0.000 2.442 112 E HA 0.217 4.605 4.350 0.063 0.000 0.195 112 E C 1.845 178.481 176.600 0.060 0.000 1.030 112 E CA 0.796 57.206 56.400 0.017 0.000 0.869 112 E CB 0.307 30.038 29.700 0.053 0.000 0.857 112 E HN 0.835 nan 8.360 nan 0.000 0.505 113 G N 0.170 109.012 108.800 0.071 0.000 2.203 113 G HA2 -0.281 3.717 3.960 0.063 0.000 0.263 113 G HA3 -0.281 3.717 3.960 0.063 0.000 0.263 113 G C 1.002 175.977 174.900 0.125 0.000 1.012 113 G CA 0.383 45.547 45.100 0.106 0.000 0.749 113 G HN 0.820 nan 8.290 nan 0.000 0.512 114 G N -1.720 107.142 108.800 0.105 0.000 2.159 114 G HA2 -0.264 3.734 3.960 0.063 0.000 0.256 114 G HA3 -0.264 3.734 3.960 0.063 0.000 0.256 114 G C 0.183 175.159 174.900 0.128 0.000 0.977 114 G CA 1.223 46.380 45.100 0.095 0.000 0.652 114 G HN 1.840 nan 8.290 nan 0.000 0.531 115 H N 1.536 120.653 119.070 0.077 0.000 2.878 115 H HA 0.386 4.989 4.556 0.079 0.000 0.290 115 H C 2.009 177.378 175.328 0.067 0.000 1.065 115 H CA 0.167 56.279 56.048 0.108 0.000 1.477 115 H CB 0.558 30.342 29.762 0.037 0.000 1.484 115 H HN 0.263 nan 8.280 nan 0.000 0.504 116 N N 3.607 122.354 118.700 0.078 0.000 2.289 116 N HA -0.115 4.663 4.740 0.063 0.000 0.184 116 N C 1.796 177.399 175.510 0.155 0.000 1.016 116 N CA 1.153 54.261 53.050 0.097 0.000 0.872 116 N CB -0.490 38.025 38.487 0.047 0.000 0.973 116 N HN 0.701 nan 8.380 nan 0.000 0.433 117 G N 1.351 110.350 108.800 0.332 0.000 2.394 117 G HA2 -0.044 3.954 3.960 0.063 0.000 0.214 117 G HA3 -0.044 3.954 3.960 0.063 0.000 0.214 117 G C 1.754 176.718 174.900 0.106 0.000 1.176 117 G CA 0.346 45.579 45.100 0.221 0.000 0.786 117 G HN 0.268 nan 8.290 nan 0.000 0.533 118 L N -0.320 120.960 121.223 0.095 0.000 2.046 118 L HA -0.030 4.348 4.340 0.063 0.000 0.208 118 L C 2.984 179.913 176.870 0.099 0.000 1.077 118 L CA 1.052 55.896 54.840 0.007 0.000 0.747 118 L CB -0.335 41.663 42.059 -0.102 0.000 0.896 118 L HN 0.167 nan 8.230 nan 0.000 0.432 119 R N -0.497 120.066 120.500 0.104 0.000 2.083 119 R HA -0.208 4.170 4.340 0.063 0.000 0.237 119 R C 2.659 179.000 176.300 0.067 0.000 1.137 119 R CA 1.871 58.023 56.100 0.087 0.000 0.951 119 R CB -0.292 30.054 30.300 0.077 0.000 0.851 119 R HN 0.187 nan 8.270 nan 0.000 0.434 120 S N -0.622 115.109 115.700 0.052 0.000 2.368 120 S HA -0.101 4.407 4.470 0.063 0.000 0.225 120 S C 1.887 176.486 174.600 -0.002 0.000 1.030 120 S CA 1.425 59.641 58.200 0.026 0.000 0.999 120 S CB -0.146 63.068 63.200 0.023 0.000 0.844 120 S HN 0.214 nan 8.310 nan 0.000 0.459 121 V N 1.457 121.347 119.914 -0.041 0.000 2.295 121 V HA -0.122 4.036 4.120 0.063 0.000 0.246 121 V C 2.472 178.516 176.094 -0.083 0.000 1.049 121 V CA 1.776 63.982 62.300 -0.157 0.000 1.024 121 V CB -0.728 30.858 31.823 -0.396 0.000 0.648 121 V HN 0.419 nan 8.190 nan 0.000 0.447 122 V N 0.360 120.333 119.914 0.098 0.000 2.332 122 V HA -0.285 3.873 4.120 0.063 0.000 0.248 122 V C 2.695 178.854 176.094 0.109 0.000 1.055 122 V CA 2.090 64.528 62.300 0.230 0.000 1.038 122 V CB -1.156 30.808 31.823 0.235 0.000 0.651 122 V HN 0.569 nan 8.190 nan 0.000 0.450 123 A N -0.056 122.803 122.820 0.065 0.000 1.877 123 A HA -0.092 4.265 4.320 0.063 0.000 0.216 123 A C 2.407 180.010 177.584 0.031 0.000 1.186 123 A CA 2.059 54.123 52.037 0.044 0.000 0.620 123 A CB -0.770 18.250 19.000 0.034 0.000 0.822 123 A HN 0.574 nan 8.150 nan 0.000 0.443 124 A N -0.592 122.236 122.820 0.013 0.000 1.969 124 A HA 0.091 4.449 4.320 0.063 0.000 0.218 124 A C 1.998 179.586 177.584 0.007 0.000 1.169 124 A CA 1.313 53.352 52.037 0.004 0.000 0.635 124 A CB -0.431 18.559 19.000 -0.016 0.000 0.810 124 A HN 0.459 nan 8.150 nan 0.000 0.445 125 L N -1.490 119.738 121.223 0.008 0.000 2.509 125 L HA 0.176 4.554 4.340 0.063 0.000 0.222 125 L C 1.760 178.667 176.870 0.061 0.000 1.123 125 L CA 0.537 55.395 54.840 0.029 0.000 0.856 125 L CB -0.304 41.770 42.059 0.025 0.000 0.985 125 L HN 0.563 nan 8.230 nan 0.000 0.456 126 G N 0.614 109.451 108.800 0.062 0.000 2.155 126 G HA2 -0.299 3.698 3.960 0.063 0.000 0.257 126 G HA3 -0.299 3.698 3.960 0.063 0.000 0.257 126 G C 0.318 175.262 174.900 0.073 0.000 0.983 126 G CA 0.681 45.816 45.100 0.059 0.000 0.676 126 G HN 0.394 nan 8.290 nan 0.000 0.528 127 T N -2.220 112.402 114.554 0.113 0.000 2.786 127 T HA 0.567 4.955 4.350 0.063 0.000 0.316 127 T C 0.611 175.421 174.700 0.183 0.000 1.503 127 T CA 0.057 62.226 62.100 0.116 0.000 1.019 127 T CB 1.104 70.031 68.868 0.099 0.000 1.415 127 T HN 0.046 nan 8.240 nan 0.000 0.496 128 K N 0.470 120.904 120.400 0.056 0.000 2.361 128 K HA 0.165 4.523 4.320 0.063 0.000 0.194 128 K C -0.326 176.066 176.600 -0.346 0.000 1.032 128 K CA -0.038 56.176 56.287 -0.123 0.000 1.048 128 K CB 0.276 32.693 32.500 -0.138 0.000 0.842 128 K HN 0.392 nan 8.250 nan 0.000 0.526 129 D N 1.933 122.275 120.400 -0.097 0.000 2.767 129 D HA 0.031 4.708 4.640 0.063 0.000 0.231 129 D C -0.792 175.521 176.300 0.022 0.000 1.105 129 D CA 0.317 54.267 54.000 -0.083 0.000 1.024 129 D CB -0.623 40.170 40.800 -0.012 0.000 1.123 129 D HN 0.088 nan 8.370 nan 0.000 0.470 130 F N -1.819 118.135 119.950 0.007 0.000 2.563 130 F HA 0.487 5.049 4.527 0.060 0.000 0.316 130 F C 0.210 176.018 175.800 0.013 0.000 1.076 130 F CA -1.463 56.542 58.000 0.008 0.000 0.921 130 F CB 0.872 39.876 39.000 0.006 0.000 1.209 130 F HN -0.268 nan 8.300 nan 0.000 0.462 131 Q N 2.055 121.976 119.800 0.200 0.000 2.421 131 Q HA 0.518 4.896 4.340 0.063 0.000 0.255 131 Q C -0.950 175.171 176.000 0.201 0.000 1.013 131 Q CA -0.217 55.656 55.803 0.117 0.000 0.895 131 Q CB 0.785 29.578 28.738 0.093 0.000 1.271 131 Q HN 0.657 nan 8.270 nan 0.000 0.460 132 R N 0.159 120.734 120.500 0.125 0.000 2.604 132 R HA 0.442 4.819 4.340 0.063 0.000 0.281 132 R C -1.566 174.788 176.300 0.090 0.000 1.020 132 R CA -0.580 55.636 56.100 0.194 0.000 0.899 132 R CB 1.819 32.289 30.300 0.283 0.000 1.205 132 R HN 0.298 nan 8.270 nan 0.000 0.450 133 V N 3.820 123.757 119.914 0.039 0.000 2.294 133 V HA 0.391 4.549 4.120 0.063 0.000 0.272 133 V C -0.094 175.858 176.094 -0.237 0.000 1.027 133 V CA -0.717 61.549 62.300 -0.056 0.000 0.823 133 V CB 0.911 32.715 31.823 -0.032 0.000 1.030 133 V HN 0.561 nan 8.190 nan 0.000 0.457 134 R N 5.614 125.967 120.500 -0.245 0.000 2.234 134 R HA 0.584 4.962 4.340 0.063 0.000 0.324 134 R C -0.742 175.428 176.300 -0.216 0.000 1.054 134 R CA -0.232 55.638 56.100 -0.384 0.000 0.912 134 R CB 1.054 31.264 30.300 -0.150 0.000 1.030 134 R HN 0.586 nan 8.270 nan 0.000 0.455 135 I N 2.426 122.868 120.570 -0.214 0.000 2.371 135 I HA 0.215 4.423 4.170 0.063 0.000 0.282 135 I C 0.881 176.986 176.117 -0.021 0.000 1.031 135 I CA -0.663 60.577 61.300 -0.101 0.000 1.180 135 I CB 1.677 39.630 38.000 -0.078 0.000 1.336 135 I HN 0.695 nan 8.210 nan 0.000 0.467 136 G N 6.191 114.981 108.800 -0.017 0.000 2.305 136 G HA2 0.236 4.234 3.960 0.063 0.000 0.243 136 G HA3 0.236 4.234 3.960 0.063 0.000 0.243 136 G C 0.722 175.706 174.900 0.140 0.000 1.288 136 G CA -0.163 44.974 45.100 0.063 0.000 0.901 136 G HN 0.886 nan 8.290 nan 0.000 0.516 137 I N 0.304 121.054 120.570 0.300 0.000 4.240 137 I HA 0.519 4.726 4.170 0.063 0.000 0.331 137 I C 0.919 177.377 176.117 0.568 0.000 1.381 137 I CA 0.001 61.618 61.300 0.527 0.000 1.136 137 I CB -0.118 38.163 38.000 0.468 0.000 1.137 137 I HN 0.919 nan 8.210 nan 0.000 0.411 138 G N 2.259 111.298 108.800 0.398 0.000 2.758 138 G HA2 -0.157 3.841 3.960 0.063 0.000 0.686 138 G HA3 -0.157 3.841 3.960 0.063 0.000 0.686 138 G C -0.498 174.546 174.900 0.239 0.000 1.389 138 G CA -0.797 44.487 45.100 0.307 0.000 0.845 138 G HN 0.363 nan 8.290 nan 0.000 0.572 139 R N 0.554 121.099 120.500 0.076 0.000 2.738 139 R HA 0.328 4.706 4.340 0.063 0.000 0.268 139 R C -2.048 174.018 176.300 -0.389 0.000 1.062 139 R CA -0.836 55.223 56.100 -0.069 0.000 1.158 139 R CB 0.201 30.463 30.300 -0.064 0.000 1.046 139 R HN 0.358 nan 8.270 nan 0.000 0.493 140 P HA 0.229 nan 4.420 nan 0.000 0.277 140 P C -2.358 174.558 177.300 -0.641 0.000 1.240 140 P CA -1.348 60.977 63.100 -1.293 0.000 0.798 140 P CB 0.068 31.263 31.700 -0.841 0.000 0.979 141 P HA 0.073 nan 4.420 nan 0.000 0.271 141 P C 1.238 178.430 177.300 -0.180 0.000 1.218 141 P CA 0.130 63.084 63.100 -0.243 0.000 0.780 141 P CB 0.352 31.967 31.700 -0.141 0.000 0.901 142 G N 2.787 111.517 108.800 -0.117 0.000 2.462 142 G HA2 -0.268 3.730 3.960 0.063 0.000 0.220 142 G HA3 -0.268 3.730 3.960 0.063 0.000 0.220 142 G C 1.209 176.069 174.900 -0.066 0.000 1.121 142 G CA 0.405 45.454 45.100 -0.085 0.000 0.758 142 G HN 0.645 nan 8.290 nan 0.000 0.559 143 R N -0.811 119.655 120.500 -0.058 0.000 2.316 143 R HA 0.198 4.576 4.340 0.063 0.000 0.202 143 R C 0.251 176.533 176.300 -0.031 0.000 1.029 143 R CA 0.477 56.555 56.100 -0.037 0.000 1.018 143 R CB 0.081 30.366 30.300 -0.026 0.000 0.888 143 R HN 0.004 nan 8.270 nan 0.000 0.471 144 K N 1.494 121.866 120.400 -0.045 0.000 2.375 144 K HA 0.165 4.523 4.320 0.063 0.000 0.249 144 K C -1.458 175.123 176.600 -0.031 0.000 0.942 144 K CA -0.957 55.318 56.287 -0.020 0.000 0.806 144 K CB 2.161 34.675 32.500 0.023 0.000 1.227 144 K HN -0.014 nan 8.250 nan 0.000 0.430 145 D N 1.827 122.222 120.400 -0.008 0.000 2.382 145 D HA 0.103 4.780 4.640 0.063 0.000 0.245 145 D C -1.561 174.744 176.300 0.009 0.000 1.120 145 D CA -1.431 52.562 54.000 -0.012 0.000 0.890 145 D CB 1.147 41.941 40.800 -0.010 0.000 1.201 145 D HN 0.068 nan 8.370 nan 0.000 0.433 146 P HA -0.152 nan 4.420 nan 0.000 0.216 146 P C 0.705 178.023 177.300 0.031 0.000 1.150 146 P CA 1.550 64.671 63.100 0.035 0.000 0.837 146 P CB 0.079 31.781 31.700 0.004 0.000 0.786 147 A N -0.218 122.584 122.820 -0.030 0.000 1.930 147 A HA -0.065 4.293 4.320 0.063 0.000 0.217 147 A C 2.290 179.827 177.584 -0.079 0.000 1.175 147 A CA 1.927 53.907 52.037 -0.096 0.000 0.627 147 A CB -1.505 17.449 19.000 -0.077 0.000 0.815 147 A HN 0.198 nan 8.150 nan 0.000 0.443 148 A N -1.203 121.610 122.820 -0.013 0.000 1.929 148 A HA 0.048 4.406 4.320 0.063 0.000 0.216 148 A C 1.985 179.583 177.584 0.024 0.000 1.176 148 A CA 1.423 53.462 52.037 0.003 0.000 0.628 148 A CB -0.682 18.330 19.000 0.020 0.000 0.816 148 A HN 0.622 nan 8.150 nan 0.000 0.444 149 F N 1.531 121.419 119.950 -0.103 0.000 2.069 149 F HA -0.226 4.257 4.527 -0.073 0.000 0.298 149 F C 2.304 178.013 175.800 -0.151 0.000 1.113 149 F CA 2.361 60.296 58.000 -0.108 0.000 1.214 149 F CB -0.511 38.438 39.000 -0.085 0.000 0.978 149 F HN 0.132 nan 8.300 nan 0.000 0.474 150 V N -0.862 118.893 119.914 -0.264 0.000 2.913 150 V HA -0.144 4.013 4.120 0.063 0.000 0.260 150 V C 1.803 177.695 176.094 -0.336 0.000 1.098 150 V CA 1.604 63.642 62.300 -0.438 0.000 1.121 150 V CB -1.067 30.410 31.823 -0.577 0.000 0.714 150 V HN 0.424 nan 8.190 nan 0.000 0.487 151 L N 0.225 121.318 121.223 -0.217 0.000 2.611 151 L HA 0.361 4.738 4.340 0.063 0.000 0.229 151 L C 0.715 177.542 176.870 -0.071 0.000 1.137 151 L CA 0.135 54.947 54.840 -0.046 0.000 0.901 151 L CB -0.330 41.767 42.059 0.063 0.000 1.098 151 L HN 0.471 nan 8.230 nan 0.000 0.456 152 E N 0.084 120.159 120.200 -0.208 0.000 2.227 152 E HA 0.262 4.650 4.350 0.063 0.000 0.268 152 E C -0.514 175.910 176.600 -0.294 0.000 0.990 152 E CA -0.913 55.363 56.400 -0.207 0.000 0.856 152 E CB 1.042 30.623 29.700 -0.198 0.000 1.159 152 E HN 0.040 nan 8.360 nan 0.000 0.401 153 N N 0.628 119.211 118.700 -0.195 0.000 2.444 153 N HA 0.163 4.941 4.740 0.063 0.000 0.255 153 N C -0.549 174.835 175.510 -0.210 0.000 1.255 153 N CA 0.018 52.972 53.050 -0.160 0.000 0.933 153 N CB 0.243 38.709 38.487 -0.036 0.000 1.143 153 N HN 0.255 nan 8.380 nan 0.000 0.453 154 F N -0.093 119.831 119.950 -0.043 0.000 2.496 154 F HA 0.053 4.636 4.527 0.093 0.000 0.344 154 F C 1.867 177.640 175.800 -0.046 0.000 1.155 154 F CA -0.392 57.580 58.000 -0.047 0.000 1.302 154 F CB 0.174 39.185 39.000 0.018 0.000 1.159 154 F HN 0.345 nan 8.300 nan 0.000 0.595 155 T N -0.163 114.468 114.554 0.128 0.000 2.802 155 T HA 0.110 4.498 4.350 0.063 0.000 0.305 155 T C -1.912 172.823 174.700 0.057 0.000 1.053 155 T CA -1.287 60.845 62.100 0.053 0.000 1.058 155 T CB 0.872 69.746 68.868 0.011 0.000 0.988 155 T HN 0.306 nan 8.240 nan 0.000 0.539 156 P HA -0.033 nan 4.420 nan 0.000 0.216 156 P C 1.719 179.030 177.300 0.018 0.000 1.150 156 P CA 1.566 64.683 63.100 0.029 0.000 0.837 156 P CB -0.336 31.375 31.700 0.018 0.000 0.786 157 A N 0.181 123.000 122.820 -0.003 0.000 1.865 157 A HA -0.268 4.090 4.320 0.063 0.000 0.217 157 A C 2.131 179.696 177.584 -0.033 0.000 1.191 157 A CA 1.972 53.997 52.037 -0.019 0.000 0.623 157 A CB -1.341 17.634 19.000 -0.042 0.000 0.826 157 A HN 0.194 nan 8.150 nan 0.000 0.444 158 E N -0.736 119.406 120.200 -0.097 0.000 2.077 158 E HA -0.173 4.215 4.350 0.063 0.000 0.193 158 E C 2.582 179.207 176.600 0.042 0.000 0.989 158 E CA 1.354 57.655 56.400 -0.166 0.000 0.800 158 E CB -0.363 29.101 29.700 -0.394 0.000 0.746 158 E HN 0.597 nan 8.360 nan 0.000 0.452 159 R N 1.223 121.755 120.500 0.054 0.000 2.119 159 R HA -0.126 4.251 4.340 0.063 0.000 0.246 159 R C 2.315 178.632 176.300 0.028 0.000 1.146 159 R CA 1.874 58.005 56.100 0.051 0.000 0.962 159 R CB -1.716 28.632 30.300 0.080 0.000 0.863 159 R HN 0.295 nan 8.270 nan 0.000 0.442 160 A N 0.441 123.283 122.820 0.036 0.000 2.024 160 A HA -0.132 4.226 4.320 0.063 0.000 0.220 160 A C 2.053 179.657 177.584 0.034 0.000 1.164 160 A CA 1.515 53.570 52.037 0.031 0.000 0.643 160 A CB -0.047 18.971 19.000 0.030 0.000 0.806 160 A HN 0.594 nan 8.150 nan 0.000 0.451 161 E N -0.611 119.631 120.200 0.069 0.000 2.364 161 E HA 0.032 4.420 4.350 0.063 0.000 0.196 161 E C 2.080 178.659 176.600 -0.035 0.000 0.990 161 E CA 0.614 57.051 56.400 0.063 0.000 0.886 161 E CB -0.183 29.640 29.700 0.203 0.000 0.866 161 E HN 0.372 nan 8.360 nan 0.000 0.493 162 V N 2.108 121.981 119.914 -0.068 0.000 2.282 162 V HA -0.235 3.923 4.120 0.063 0.000 0.249 162 V C -0.658 175.356 176.094 -0.133 0.000 1.057 162 V CA 2.182 64.356 62.300 -0.210 0.000 1.032 162 V CB -1.628 30.006 31.823 -0.314 0.000 0.645 162 V HN 0.169 nan 8.190 nan 0.000 0.447 163 P HA -0.169 nan 4.420 nan 0.000 0.215 163 P C 2.012 179.283 177.300 -0.049 0.000 1.157 163 P CA 2.134 65.208 63.100 -0.043 0.000 0.868 163 P CB -0.168 31.521 31.700 -0.019 0.000 0.788 164 T N -1.648 112.874 114.554 -0.054 0.000 2.904 164 T HA -0.063 4.325 4.350 0.063 0.000 0.267 164 T C 1.691 176.343 174.700 -0.079 0.000 1.059 164 T CA 0.790 62.858 62.100 -0.053 0.000 1.137 164 T CB -0.840 68.002 68.868 -0.043 0.000 0.879 164 T HN -0.100 nan 8.240 nan 0.000 0.467 165 I N 0.555 121.051 120.570 -0.123 0.000 2.226 165 I HA -0.181 4.026 4.170 0.063 0.000 0.245 165 I C 2.662 178.706 176.117 -0.122 0.000 1.100 165 I CA 0.949 62.149 61.300 -0.168 0.000 1.374 165 I CB -0.345 37.476 38.000 -0.299 0.000 1.057 165 I HN 0.378 nan 8.210 nan 0.000 0.413 166 C N 0.410 119.652 119.300 -0.097 0.000 2.435 166 C HA -0.074 4.423 4.460 0.063 0.000 0.279 166 C C 2.677 177.645 174.990 -0.037 0.000 1.321 166 C CA 0.405 59.390 59.018 -0.055 0.000 1.752 166 C CB -0.893 26.829 27.740 -0.030 0.000 1.959 166 C HN 0.473 nan 8.230 nan 0.000 0.500 167 E N 0.891 121.068 120.200 -0.038 0.000 2.072 167 E HA -0.198 4.190 4.350 0.063 0.000 0.191 167 E C 2.121 178.702 176.600 -0.032 0.000 0.985 167 E CA 1.215 57.599 56.400 -0.027 0.000 0.801 167 E CB -0.492 29.193 29.700 -0.025 0.000 0.750 167 E HN 0.721 nan 8.360 nan 0.000 0.452 168 Q N 0.384 120.157 119.800 -0.046 0.000 2.084 168 Q HA -0.079 4.299 4.340 0.063 0.000 0.202 168 Q C 2.168 178.142 176.000 -0.045 0.000 0.978 168 Q CA 1.484 57.259 55.803 -0.047 0.000 0.844 168 Q CB -0.183 28.518 28.738 -0.062 0.000 0.898 168 Q HN 0.232 nan 8.270 nan 0.000 0.426 169 A N 0.983 123.773 122.820 -0.051 0.000 1.930 169 A HA -0.081 4.277 4.320 0.063 0.000 0.217 169 A C 2.277 179.846 177.584 -0.025 0.000 1.175 169 A CA 1.478 53.488 52.037 -0.044 0.000 0.627 169 A CB -0.722 18.248 19.000 -0.049 0.000 0.815 169 A HN 0.389 nan 8.150 nan 0.000 0.443 170 A N -0.035 122.774 122.820 -0.018 0.000 1.930 170 A HA -0.155 4.203 4.320 0.063 0.000 0.217 170 A C 1.772 179.349 177.584 -0.012 0.000 1.175 170 A CA 1.828 53.861 52.037 -0.007 0.000 0.627 170 A CB -0.520 18.478 19.000 -0.002 0.000 0.815 170 A HN 0.438 nan 8.150 nan 0.000 0.443 171 D N 0.158 120.548 120.400 -0.017 0.000 2.117 171 D HA -0.056 4.622 4.640 0.063 0.000 0.197 171 D C 2.228 178.518 176.300 -0.017 0.000 0.987 171 D CA 1.561 55.551 54.000 -0.017 0.000 0.829 171 D CB -0.433 40.355 40.800 -0.020 0.000 0.961 171 D HN 0.407 nan 8.370 nan 0.000 0.460 172 A N 0.182 122.989 122.820 -0.021 0.000 1.972 172 A HA -0.146 4.211 4.320 0.063 0.000 0.219 172 A C 2.315 179.891 177.584 -0.013 0.000 1.169 172 A CA 1.917 53.942 52.037 -0.020 0.000 0.635 172 A CB -0.734 18.250 19.000 -0.027 0.000 0.810 172 A HN 0.219 nan 8.150 nan 0.000 0.446 173 T N -0.093 114.454 114.554 -0.011 0.000 2.777 173 T HA -0.104 4.284 4.350 0.063 0.000 0.266 173 T C 1.736 176.433 174.700 -0.006 0.000 1.040 173 T CA 1.542 63.639 62.100 -0.004 0.000 1.141 173 T CB -0.199 68.669 68.868 0.000 0.000 0.868 173 T HN 0.662 nan 8.240 nan 0.000 0.444 174 E N 0.643 120.838 120.200 -0.009 0.000 2.072 174 E HA -0.074 4.314 4.350 0.063 0.000 0.191 174 E C 2.125 178.719 176.600 -0.010 0.000 0.985 174 E CA 0.712 57.105 56.400 -0.011 0.000 0.801 174 E CB -0.227 29.465 29.700 -0.012 0.000 0.750 174 E HN 0.206 nan 8.360 nan 0.000 0.452 175 L N 1.173 122.390 121.223 -0.010 0.000 2.083 175 L HA -0.137 4.241 4.340 0.063 0.000 0.209 175 L C 1.997 178.863 176.870 -0.006 0.000 1.083 175 L CA 1.415 56.249 54.840 -0.009 0.000 0.752 175 L CB -0.383 41.670 42.059 -0.010 0.000 0.899 175 L HN 0.163 nan 8.230 nan 0.000 0.433 176 L N -1.018 120.202 121.223 -0.005 0.000 2.046 176 L HA -0.245 4.132 4.340 0.063 0.000 0.208 176 L C 2.521 179.391 176.870 -0.000 0.000 1.077 176 L CA 1.736 56.575 54.840 -0.001 0.000 0.747 176 L CB -0.216 41.844 42.059 0.003 0.000 0.896 176 L HN 0.318 nan 8.230 nan 0.000 0.432 177 I N -0.258 120.310 120.570 -0.003 0.000 2.226 177 I HA -0.342 3.866 4.170 0.063 0.000 0.245 177 I C 2.508 178.621 176.117 -0.006 0.000 1.100 177 I CA 1.523 62.820 61.300 -0.005 0.000 1.374 177 I CB -0.268 37.726 38.000 -0.010 0.000 1.057 177 I HN 0.376 nan 8.210 nan 0.000 0.413 178 E N 0.885 121.081 120.200 -0.007 0.000 2.106 178 E HA -0.199 4.189 4.350 0.063 0.000 0.192 178 E C 0.788 177.385 176.600 -0.005 0.000 0.984 178 E CA 0.692 57.088 56.400 -0.007 0.000 0.806 178 E CB 0.260 29.956 29.700 -0.008 0.000 0.750 178 E HN 0.585 nan 8.360 nan 0.000 0.458 179 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 179 Q HA 0.000 4.378 4.340 0.063 0.000 0.214 179 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 179 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 179 Q HN 0.000 nan 8.270 nan 0.000 0.481