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 1hf2_1_D DATA FIRST_RESID 3 DATA SEQUENCE DFKMTKEGLV LLIKDYQNLE EVLNAISARI TQMGGFFAKG DRISLMIENH DATA SEQUENCE NKHSQDIPRI VSHLRNLGLE VSQILVXXXX XXXXXXXXXX SRTTVESTGK DATA SEQUENCE VIKRNIRSGQ TVVHSGDVIV FGNVNKGAEI LAGGSVVVFG KAQGNIRAGL DATA SEQUENCE NEGGQAVVAA LDLQTSLIQI AGFITHSKGE ENVPSIAHVK GNRIVIEPFD DATA SEQUENCE KVSF 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.364 176.300 0.106 0.000 2.045 3 D CA 0.000 54.092 54.000 0.153 0.000 0.868 3 D CB 0.000 40.843 40.800 0.071 0.000 0.688 4 F N 2.191 122.172 119.950 0.051 0.000 2.370 4 F HA 0.639 5.166 4.527 -0.000 0.000 0.324 4 F C 0.828 176.659 175.800 0.052 0.000 1.116 4 F CA -0.140 57.895 58.000 0.058 0.000 1.123 4 F CB 1.228 40.284 39.000 0.094 0.000 1.238 4 F HN 0.072 nan 8.300 nan 0.000 0.536 5 K N 1.589 122.116 120.400 0.211 0.000 2.543 5 K HA 0.400 4.720 4.320 -0.000 0.000 0.255 5 K C -1.581 175.093 176.600 0.124 0.000 0.934 5 K CA -1.007 55.360 56.287 0.135 0.000 0.810 5 K CB 2.608 35.151 32.500 0.073 0.000 1.315 5 K HN 0.425 nan 8.250 nan 0.000 0.433 6 M N 2.864 122.528 119.600 0.108 0.000 2.080 6 M HA 0.218 4.698 4.480 -0.000 0.000 0.350 6 M C -0.395 175.943 176.300 0.063 0.000 1.173 6 M CA 0.075 55.430 55.300 0.092 0.000 1.052 6 M CB 0.766 33.419 32.600 0.088 0.000 1.577 6 M HN 0.743 nan 8.290 nan 0.000 0.455 7 T N 1.068 115.653 114.554 0.053 0.000 2.807 7 T HA 0.541 4.890 4.350 -0.000 0.000 0.277 7 T C 0.579 175.299 174.700 0.033 0.000 1.006 7 T CA -0.854 61.269 62.100 0.038 0.000 1.006 7 T CB 1.078 69.964 68.868 0.029 0.000 1.274 7 T HN 0.674 nan 8.240 nan 0.000 0.569 8 K N 0.242 120.658 120.400 0.026 0.000 2.555 8 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 8 K C 1.211 177.823 176.600 0.020 0.000 1.032 8 K CA 0.521 56.822 56.287 0.022 0.000 1.004 8 K CB 0.107 32.618 32.500 0.018 0.000 0.804 8 K HN 0.472 nan 8.250 nan 0.000 0.496 9 E N 0.080 120.292 120.200 0.020 0.000 2.452 9 E HA 0.095 4.445 4.350 -0.000 0.000 0.197 9 E C 0.944 177.557 176.600 0.021 0.000 1.022 9 E CA 0.302 56.711 56.400 0.016 0.000 0.890 9 E CB 0.888 30.594 29.700 0.010 0.000 0.918 9 E HN 0.365 nan 8.360 nan 0.000 0.496 10 G N 0.961 109.780 108.800 0.032 0.000 2.409 10 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.421 10 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.421 10 G C -0.901 174.036 174.900 0.062 0.000 1.259 10 G CA -0.632 44.495 45.100 0.044 0.000 1.011 10 G HN 0.116 nan 8.290 nan 0.000 0.497 11 L N 0.240 121.516 121.223 0.087 0.000 2.455 11 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 11 L C 0.054 176.971 176.870 0.079 0.000 1.174 11 L CA -0.325 54.596 54.840 0.136 0.000 0.869 11 L CB 0.697 42.882 42.059 0.210 0.000 1.130 11 L HN 0.501 nan 8.230 nan 0.000 0.474 12 V N 5.698 125.643 119.914 0.052 0.000 2.577 12 V HA 0.231 4.350 4.120 -0.000 0.000 0.303 12 V C -0.384 175.598 176.094 -0.185 0.000 1.042 12 V CA -0.710 61.561 62.300 -0.049 0.000 0.872 12 V CB 1.933 33.740 31.823 -0.027 0.000 0.998 12 V HN 0.462 nan 8.190 nan 0.000 0.423 13 L N 6.071 127.080 121.223 -0.357 0.000 2.283 13 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 13 L C -0.530 176.155 176.870 -0.308 0.000 1.073 13 L CA 0.325 54.787 54.840 -0.631 0.000 0.822 13 L CB 0.596 42.190 42.059 -0.774 0.000 1.186 13 L HN 0.643 nan 8.230 nan 0.000 0.436 14 L N 6.421 127.509 121.223 -0.226 0.000 2.275 14 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 14 L C -0.699 176.121 176.870 -0.083 0.000 1.046 14 L CA -0.307 54.470 54.840 -0.105 0.000 0.805 14 L CB 0.967 42.996 42.059 -0.050 0.000 1.193 14 L HN 0.613 nan 8.230 nan 0.000 0.426 15 I N 5.296 125.842 120.570 -0.041 0.000 2.411 15 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 15 I C -0.258 175.883 176.117 0.041 0.000 1.012 15 I CA -0.737 60.558 61.300 -0.007 0.000 1.119 15 I CB 1.526 39.526 38.000 -0.001 0.000 1.261 15 I HN 0.529 nan 8.210 nan 0.000 0.448 16 K N 3.469 123.896 120.400 0.045 0.000 2.258 16 K HA 0.107 4.427 4.320 -0.000 0.000 0.264 16 K C -0.191 176.454 176.600 0.076 0.000 1.007 16 K CA -0.666 55.651 56.287 0.050 0.000 0.941 16 K CB 0.625 33.148 32.500 0.039 0.000 0.966 16 K HN 0.416 nan 8.250 nan 0.000 0.480 17 D N 1.362 121.782 120.400 0.035 0.000 2.571 17 D HA -0.082 4.557 4.640 -0.000 0.000 0.231 17 D C -0.678 175.632 176.300 0.018 0.000 1.133 17 D CA 0.858 54.860 54.000 0.003 0.000 0.862 17 D CB 0.265 41.075 40.800 0.017 0.000 1.179 17 D HN 0.349 nan 8.370 nan 0.000 0.474 18 Y N 0.340 120.635 120.300 -0.009 0.000 3.068 18 Y HA 0.493 5.043 4.550 -0.000 0.000 0.302 18 Y C 0.534 176.476 175.900 0.071 0.000 1.610 18 Y CA -0.654 57.424 58.100 -0.037 0.000 1.078 18 Y CB 0.528 38.894 38.460 -0.158 0.000 1.418 18 Y HN 0.159 nan 8.280 nan 0.000 0.525 19 Q N 0.127 120.158 119.800 0.385 0.000 2.459 19 Q HA 0.162 4.502 4.340 -0.000 0.000 0.260 19 Q C -0.673 175.508 176.000 0.302 0.000 0.828 19 Q CA 0.312 56.267 55.803 0.253 0.000 0.987 19 Q CB 0.429 29.244 28.738 0.128 0.000 1.216 19 Q HN 0.823 nan 8.270 nan 0.000 0.558 20 N N 0.426 119.278 118.700 0.253 0.000 2.335 20 N HA 0.204 4.944 4.740 -0.000 0.000 0.304 20 N C 0.270 175.720 175.510 -0.101 0.000 1.135 20 N CA -0.330 52.778 53.050 0.097 0.000 0.817 20 N CB 2.091 40.586 38.487 0.013 0.000 1.294 20 N HN 0.048 nan 8.380 nan 0.000 0.497 21 L N 0.408 121.572 121.223 -0.099 0.000 2.145 21 L HA 0.037 4.377 4.340 -0.000 0.000 0.201 21 L C 1.800 178.517 176.870 -0.254 0.000 1.075 21 L CA 0.720 55.409 54.840 -0.252 0.000 0.773 21 L CB -0.194 41.824 42.059 -0.068 0.000 0.936 21 L HN 0.483 nan 8.230 nan 0.000 0.451 22 E N 0.358 120.475 120.200 -0.139 0.000 2.108 22 E HA -0.312 4.038 4.350 -0.000 0.000 0.203 22 E C 1.936 178.445 176.600 -0.151 0.000 1.022 22 E CA 1.452 57.784 56.400 -0.113 0.000 0.823 22 E CB -0.406 29.259 29.700 -0.058 0.000 0.744 22 E HN 0.455 nan 8.360 nan 0.000 0.456 23 E N 0.782 120.883 120.200 -0.165 0.000 2.028 23 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 23 E C 2.324 178.784 176.600 -0.232 0.000 0.988 23 E CA 0.719 57.023 56.400 -0.160 0.000 0.799 23 E CB -0.206 29.418 29.700 -0.127 0.000 0.755 23 E HN 0.088 nan 8.360 nan 0.000 0.447 24 V N 1.754 121.440 119.914 -0.379 0.000 2.439 24 V HA -0.299 3.821 4.120 -0.000 0.000 0.253 24 V C 2.614 178.495 176.094 -0.355 0.000 1.074 24 V CA 1.695 63.728 62.300 -0.445 0.000 1.076 24 V CB -0.651 30.691 31.823 -0.801 0.000 0.664 24 V HN 0.230 nan 8.190 nan 0.000 0.461 25 L N -0.143 120.852 121.223 -0.381 0.000 2.072 25 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 25 L C 2.276 178.917 176.870 -0.382 0.000 1.079 25 L CA 1.999 56.502 54.840 -0.561 0.000 0.752 25 L CB -0.848 40.892 42.059 -0.532 0.000 0.906 25 L HN 0.420 nan 8.230 nan 0.000 0.436 26 N N 0.385 118.976 118.700 -0.181 0.000 2.223 26 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 26 N C 1.810 177.301 175.510 -0.032 0.000 1.016 26 N CA 0.972 53.989 53.050 -0.055 0.000 0.863 26 N CB -0.166 38.296 38.487 -0.042 0.000 0.983 26 N HN 0.318 nan 8.380 nan 0.000 0.429 27 A N 0.697 123.475 122.820 -0.070 0.000 2.119 27 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 27 A C 1.954 179.546 177.584 0.012 0.000 1.153 27 A CA 0.633 52.653 52.037 -0.029 0.000 0.692 27 A CB -0.242 18.727 19.000 -0.053 0.000 0.799 27 A HN 0.199 nan 8.150 nan 0.000 0.458 28 I N -0.319 120.247 120.570 -0.007 0.000 2.628 28 I HA -0.095 4.075 4.170 -0.000 0.000 0.255 28 I C 2.273 178.503 176.117 0.188 0.000 1.119 28 I CA 1.152 62.502 61.300 0.083 0.000 1.448 28 I CB -0.086 37.916 38.000 0.003 0.000 1.133 28 I HN 0.371 nan 8.210 nan 0.000 0.438 29 S N 0.918 116.755 115.700 0.230 0.000 2.660 29 S HA 0.200 4.670 4.470 -0.000 0.000 0.223 29 S C 1.379 176.058 174.600 0.132 0.000 0.963 29 S CA 0.503 58.850 58.200 0.244 0.000 0.932 29 S CB 0.052 63.437 63.200 0.308 0.000 0.775 29 S HN 0.374 nan 8.310 nan 0.000 0.531 30 A N 1.029 123.914 122.820 0.108 0.000 2.312 30 A HA 0.480 4.800 4.320 -0.000 0.000 0.215 30 A C 1.942 179.574 177.584 0.081 0.000 1.256 30 A CA 0.062 52.144 52.037 0.075 0.000 0.966 30 A CB -0.060 18.972 19.000 0.052 0.000 1.053 30 A HN 0.410 nan 8.150 nan 0.000 0.510 31 R N 0.557 121.127 120.500 0.117 0.000 2.093 31 R HA 0.190 4.529 4.340 -0.000 0.000 0.224 31 R C 1.183 177.544 176.300 0.101 0.000 1.101 31 R CA 1.551 57.733 56.100 0.138 0.000 0.979 31 R CB -0.398 30.050 30.300 0.246 0.000 0.877 31 R HN 0.476 nan 8.270 nan 0.000 0.441 32 I N 0.098 120.739 120.570 0.117 0.000 3.564 32 I HA -0.012 4.158 4.170 -0.000 0.000 0.294 32 I C 0.890 177.043 176.117 0.060 0.000 1.289 32 I CA 0.571 61.919 61.300 0.081 0.000 1.325 32 I CB 0.123 38.212 38.000 0.147 0.000 1.039 32 I HN 0.128 nan 8.210 nan 0.000 0.474 33 T N 0.631 115.220 114.554 0.057 0.000 3.009 33 T HA -0.062 4.288 4.350 -0.000 0.000 0.258 33 T C 1.531 176.243 174.700 0.019 0.000 1.063 33 T CA 0.875 62.998 62.100 0.038 0.000 1.139 33 T CB 0.031 68.924 68.868 0.041 0.000 0.890 33 T HN 0.408 nan 8.240 nan 0.000 0.471 34 Q N -0.275 119.537 119.800 0.020 0.000 2.219 34 Q HA 0.421 4.761 4.340 -0.000 0.000 0.209 34 Q C 1.332 177.328 176.000 -0.007 0.000 0.854 34 Q CA 0.256 56.063 55.803 0.008 0.000 0.960 34 Q CB -0.106 28.642 28.738 0.016 0.000 1.116 34 Q HN 0.308 nan 8.270 nan 0.000 0.500 35 M N -0.399 119.189 119.600 -0.019 0.000 2.308 35 M HA 0.327 4.807 4.480 -0.000 0.000 0.269 35 M C 0.901 177.149 176.300 -0.085 0.000 1.040 35 M CA 0.699 55.967 55.300 -0.053 0.000 1.024 35 M CB 0.774 33.326 32.600 -0.080 0.000 1.465 35 M HN 0.530 nan 8.290 nan 0.000 0.517 36 G N 1.180 109.941 108.800 -0.065 0.000 2.746 36 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.236 36 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.236 36 G C 0.707 175.528 174.900 -0.132 0.000 1.172 36 G CA 0.479 45.531 45.100 -0.080 0.000 0.736 36 G HN 0.941 nan 8.290 nan 0.000 0.519 37 G N -1.370 107.288 108.800 -0.237 0.000 2.916 37 G HA2 0.259 4.218 3.960 -0.000 0.000 0.533 37 G HA3 0.259 4.218 3.960 -0.000 0.000 0.533 37 G C -0.193 174.397 174.900 -0.516 0.000 1.516 37 G CA 0.422 45.170 45.100 -0.586 0.000 0.944 37 G HN 2.106 nan 8.290 nan 0.000 0.555 38 F N 1.050 120.266 119.950 -1.223 0.000 2.934 38 F HA 0.435 4.961 4.527 -0.001 0.000 0.427 38 F C 0.200 175.685 175.800 -0.526 0.000 1.181 38 F CA -1.021 56.598 58.000 -0.634 0.000 1.156 38 F CB -0.352 38.431 39.000 -0.361 0.000 2.593 38 F HN 0.597 nan 8.300 nan 0.000 0.538 39 F N 1.039 120.874 119.950 -0.191 0.000 2.746 39 F HA 0.791 5.318 4.527 -0.001 0.000 0.320 39 F C 1.266 176.947 175.800 -0.198 0.000 1.097 39 F CA -0.422 57.443 58.000 -0.226 0.000 1.195 39 F CB -0.902 38.038 39.000 -0.098 0.000 1.056 39 F HN 0.280 nan 8.300 nan 0.000 0.562 40 A N 1.402 124.251 122.820 0.048 0.000 5.308 40 A HA -0.387 3.932 4.320 -0.000 0.000 0.321 40 A C 1.829 179.468 177.584 0.092 0.000 1.849 40 A CA 2.363 54.423 52.037 0.039 0.000 0.713 40 A CB -1.719 17.245 19.000 -0.059 0.000 1.360 40 A HN 0.389 nan 8.150 nan 0.000 0.384 41 K N -0.467 119.954 120.400 0.035 0.000 2.312 41 K HA 0.173 4.492 4.320 -0.000 0.000 0.206 41 K C 2.147 178.751 176.600 0.007 0.000 1.121 41 K CA 1.574 57.875 56.287 0.023 0.000 0.923 41 K CB -0.710 31.798 32.500 0.013 0.000 1.162 41 K HN 0.987 nan 8.250 nan 0.000 0.478 42 G N 2.241 111.040 108.800 -0.002 0.000 2.491 42 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 42 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 42 G C 0.443 175.338 174.900 -0.009 0.000 1.180 42 G CA 0.659 45.754 45.100 -0.008 0.000 0.774 42 G HN 0.445 nan 8.290 nan 0.000 0.562 43 D N 0.787 121.188 120.400 0.001 0.000 2.694 43 D HA 0.017 4.657 4.640 -0.000 0.000 0.223 43 D C 0.588 176.876 176.300 -0.021 0.000 1.158 43 D CA 1.011 55.017 54.000 0.011 0.000 0.859 43 D CB 0.442 41.291 40.800 0.082 0.000 1.210 43 D HN 0.315 nan 8.370 nan 0.000 0.506 44 R N 0.836 121.327 120.500 -0.015 0.000 2.854 44 R HA 0.769 5.109 4.340 -0.000 0.000 0.271 44 R C -0.085 176.203 176.300 -0.020 0.000 0.994 44 R CA -0.880 55.202 56.100 -0.030 0.000 0.945 44 R CB 1.752 32.041 30.300 -0.019 0.000 1.194 44 R HN 0.461 nan 8.270 nan 0.000 0.476 45 I N -2.918 117.633 120.570 -0.032 0.000 3.174 45 I HA 0.621 4.791 4.170 -0.000 0.000 0.313 45 I C -0.794 175.303 176.117 -0.034 0.000 1.155 45 I CA -0.926 60.365 61.300 -0.016 0.000 0.977 45 I CB 2.680 40.671 38.000 -0.016 0.000 1.248 45 I HN 0.364 nan 8.210 nan 0.000 0.453 46 S N 2.263 117.942 115.700 -0.036 0.000 2.593 46 S HA 0.746 5.216 4.470 -0.000 0.000 0.297 46 S C -0.822 173.733 174.600 -0.076 0.000 1.112 46 S CA -0.544 57.630 58.200 -0.045 0.000 1.043 46 S CB 1.753 64.936 63.200 -0.028 0.000 1.054 46 S HN 0.506 nan 8.310 nan 0.000 0.516 47 L N 2.885 124.068 121.223 -0.067 0.000 2.362 47 L HA 0.695 5.035 4.340 -0.000 0.000 0.275 47 L C -0.851 175.990 176.870 -0.048 0.000 0.998 47 L CA -0.191 54.603 54.840 -0.076 0.000 0.820 47 L CB 1.376 43.397 42.059 -0.063 0.000 1.270 47 L HN 0.772 nan 8.230 nan 0.000 0.415 48 M N 5.748 125.320 119.600 -0.046 0.000 2.393 48 M HA 0.638 5.118 4.480 -0.000 0.000 0.299 48 M C -1.906 174.403 176.300 0.016 0.000 1.103 48 M CA -0.417 54.879 55.300 -0.008 0.000 0.910 48 M CB 1.865 34.460 32.600 -0.008 0.000 1.659 48 M HN 0.548 nan 8.290 nan 0.000 0.445 49 I N 3.024 123.636 120.570 0.070 0.000 2.534 49 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 49 I C -0.519 175.671 176.117 0.121 0.000 1.077 49 I CA -0.772 60.589 61.300 0.101 0.000 1.051 49 I CB 2.373 40.465 38.000 0.154 0.000 1.234 49 I HN 0.695 nan 8.210 nan 0.000 0.425 50 E N 4.311 124.557 120.200 0.076 0.000 2.398 50 E HA -0.002 4.347 4.350 -0.000 0.000 0.263 50 E C 0.334 176.935 176.600 0.002 0.000 1.046 50 E CA 0.056 56.477 56.400 0.035 0.000 0.908 50 E CB 0.294 30.005 29.700 0.017 0.000 0.963 50 E HN 0.651 nan 8.360 nan 0.000 0.431 51 N N 1.265 119.886 118.700 -0.133 0.000 2.714 51 N HA -0.287 4.452 4.740 -0.000 0.000 0.252 51 N C 0.797 176.107 175.510 -0.334 0.000 1.014 51 N CA 0.335 53.210 53.050 -0.292 0.000 0.735 51 N CB -0.631 37.725 38.487 -0.218 0.000 0.924 51 N HN 0.587 nan 8.380 nan 0.000 0.540 52 H N -0.841 118.210 119.070 -0.032 0.000 2.321 52 H HA -0.138 4.418 4.556 -0.000 0.000 0.295 52 H C 1.604 176.874 175.328 -0.097 0.000 1.102 52 H CA 1.970 58.011 56.048 -0.011 0.000 1.266 52 H CB -0.694 29.070 29.762 0.003 0.000 1.363 52 H HN 0.300 nan 8.280 nan 0.000 0.492 53 N N 0.338 118.970 118.700 -0.114 0.000 2.493 53 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 53 N C 1.443 176.847 175.510 -0.177 0.000 1.041 53 N CA 1.377 54.412 53.050 -0.024 0.000 0.904 53 N CB -0.163 38.267 38.487 -0.095 0.000 0.948 53 N HN 0.694 nan 8.380 nan 0.000 0.446 54 K N -0.572 119.588 120.400 -0.399 0.000 2.367 54 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 54 K C 0.013 176.146 176.600 -0.778 0.000 1.027 54 K CA 0.449 56.360 56.287 -0.626 0.000 1.075 54 K CB 0.309 32.299 32.500 -0.851 0.000 0.845 54 K HN 0.278 nan 8.250 nan 0.000 0.529 55 H N -1.175 117.845 119.070 -0.084 0.000 3.052 55 H HA 0.214 4.770 4.556 -0.000 0.000 0.257 55 H C 1.085 176.444 175.328 0.052 0.000 1.193 55 H CA -0.243 55.794 56.048 -0.018 0.000 1.072 55 H CB 0.868 30.606 29.762 -0.041 0.000 1.685 55 H HN 0.008 nan 8.280 nan 0.000 0.630 56 S N 1.209 116.970 115.700 0.100 0.000 2.372 56 S HA -0.277 4.193 4.470 -0.000 0.000 0.227 56 S C 2.054 176.702 174.600 0.080 0.000 1.044 56 S CA 1.804 60.054 58.200 0.084 0.000 1.050 56 S CB -0.097 63.133 63.200 0.051 0.000 0.901 56 S HN 0.553 nan 8.310 nan 0.000 0.447 57 Q N 0.445 120.289 119.800 0.074 0.000 2.443 57 Q HA -0.178 4.162 4.340 -0.000 0.000 0.213 57 Q C 0.396 176.446 176.000 0.083 0.000 0.982 57 Q CA 1.356 57.201 55.803 0.069 0.000 0.894 57 Q CB -0.043 28.730 28.738 0.058 0.000 0.947 57 Q HN 0.414 nan 8.270 nan 0.000 0.480 58 D N -0.204 120.266 120.400 0.117 0.000 2.354 58 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 58 D C 1.515 177.859 176.300 0.073 0.000 1.015 58 D CA 0.182 54.246 54.000 0.107 0.000 0.867 58 D CB 0.089 40.992 40.800 0.172 0.000 0.933 58 D HN 0.343 nan 8.370 nan 0.000 0.520 59 I N 1.505 122.119 120.570 0.072 0.000 2.194 59 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 59 I C -0.611 175.524 176.117 0.029 0.000 1.093 59 I CA 1.293 62.620 61.300 0.044 0.000 1.355 59 I CB -1.204 36.817 38.000 0.035 0.000 1.046 59 I HN -0.008 nan 8.210 nan 0.000 0.413 60 P HA -0.147 nan 4.420 nan 0.000 0.215 60 P C 1.545 178.867 177.300 0.037 0.000 1.153 60 P CA 1.540 64.660 63.100 0.033 0.000 0.853 60 P CB -0.060 31.667 31.700 0.045 0.000 0.788 61 R N -0.807 119.716 120.500 0.040 0.000 2.066 61 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 61 R C 2.385 178.717 176.300 0.052 0.000 1.131 61 R CA 1.196 57.324 56.100 0.046 0.000 0.955 61 R CB -0.969 29.352 30.300 0.034 0.000 0.851 61 R HN 0.222 nan 8.270 nan 0.000 0.432 62 I N 0.476 121.057 120.570 0.020 0.000 2.208 62 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 62 I C 2.235 178.372 176.117 0.033 0.000 1.097 62 I CA 1.217 62.518 61.300 0.002 0.000 1.363 62 I CB -0.249 37.735 38.000 -0.028 0.000 1.051 62 I HN 0.002 nan 8.210 nan 0.000 0.413 63 V N -0.194 119.732 119.914 0.020 0.000 2.515 63 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 63 V C 2.480 178.589 176.094 0.025 0.000 1.058 63 V CA 1.875 64.180 62.300 0.008 0.000 1.064 63 V CB -0.266 31.549 31.823 -0.013 0.000 0.675 63 V HN 0.356 nan 8.190 nan 0.000 0.461 64 S N -1.478 114.249 115.700 0.044 0.000 2.345 64 S HA -0.178 4.292 4.470 -0.000 0.000 0.219 64 S C 2.043 176.677 174.600 0.057 0.000 1.031 64 S CA 1.137 59.365 58.200 0.046 0.000 0.984 64 S CB -0.451 62.780 63.200 0.051 0.000 0.874 64 S HN 0.721 nan 8.310 nan 0.000 0.451 65 H N 0.716 119.782 119.070 -0.008 0.000 2.390 65 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 65 H C 2.136 177.460 175.328 -0.005 0.000 1.106 65 H CA 1.454 57.497 56.048 -0.008 0.000 1.297 65 H CB -0.389 29.363 29.762 -0.016 0.000 1.375 65 H HN 0.235 nan 8.280 nan 0.000 0.509 66 L N 1.294 122.615 121.223 0.163 0.000 2.044 66 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 66 L C 2.917 179.792 176.870 0.009 0.000 1.075 66 L CA 1.670 56.568 54.840 0.097 0.000 0.747 66 L CB -0.677 41.415 42.059 0.054 0.000 0.903 66 L HN 0.157 nan 8.230 nan 0.000 0.435 67 R N -0.702 119.797 120.500 -0.003 0.000 2.237 67 R HA -0.112 4.227 4.340 -0.000 0.000 0.219 67 R C 1.713 177.995 176.300 -0.030 0.000 1.080 67 R CA 1.371 57.460 56.100 -0.019 0.000 0.995 67 R CB -0.311 29.982 30.300 -0.011 0.000 0.875 67 R HN 0.549 nan 8.270 nan 0.000 0.462 68 N N -0.219 118.449 118.700 -0.054 0.000 2.457 68 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 68 N C 0.682 176.142 175.510 -0.082 0.000 1.050 68 N CA 0.408 53.407 53.050 -0.084 0.000 0.906 68 N CB 0.200 38.595 38.487 -0.153 0.000 0.968 68 N HN 0.211 nan 8.380 nan 0.000 0.445 69 L N -0.587 120.595 121.223 -0.067 0.000 2.741 69 L HA 0.313 4.653 4.340 -0.000 0.000 0.237 69 L C 1.115 177.986 176.870 0.002 0.000 1.178 69 L CA -0.171 54.653 54.840 -0.026 0.000 0.973 69 L CB 0.330 42.390 42.059 0.001 0.000 1.255 69 L HN 0.130 nan 8.230 nan 0.000 0.498 70 G N 0.254 109.046 108.800 -0.013 0.000 2.176 70 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 70 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 70 G C -0.134 174.737 174.900 -0.049 0.000 0.979 70 G CA -0.224 44.872 45.100 -0.007 0.000 0.641 70 G HN 0.145 nan 8.290 nan 0.000 0.530 71 L N 0.999 122.166 121.223 -0.093 0.000 2.307 71 L HA 0.655 4.994 4.340 -0.000 0.000 0.282 71 L C 0.085 176.904 176.870 -0.086 0.000 1.051 71 L CA -0.700 54.048 54.840 -0.154 0.000 0.804 71 L CB 1.602 43.523 42.059 -0.230 0.000 1.197 71 L HN 0.014 nan 8.230 nan 0.000 0.431 72 E N 2.230 122.381 120.200 -0.081 0.000 2.113 72 E HA 0.300 4.650 4.350 -0.000 0.000 0.273 72 E C -0.997 175.570 176.600 -0.054 0.000 0.924 72 E CA -0.548 55.820 56.400 -0.054 0.000 0.764 72 E CB 1.946 31.622 29.700 -0.041 0.000 1.104 72 E HN 0.198 nan 8.360 nan 0.000 0.406 73 V N 3.440 123.323 119.914 -0.050 0.000 2.470 73 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 73 V C 1.498 177.565 176.094 -0.045 0.000 1.040 73 V CA 0.507 62.777 62.300 -0.050 0.000 1.008 73 V CB 0.951 32.744 31.823 -0.049 0.000 0.990 73 V HN 0.738 nan 8.190 nan 0.000 0.477 74 S N 3.206 118.883 115.700 -0.039 0.000 2.497 74 S HA 0.179 4.649 4.470 -0.000 0.000 0.221 74 S C 0.374 174.955 174.600 -0.032 0.000 1.037 74 S CA -0.137 58.043 58.200 -0.033 0.000 0.920 74 S CB 0.166 63.352 63.200 -0.023 0.000 0.800 74 S HN 0.894 nan 8.310 nan 0.000 0.505 75 Q N -0.447 119.332 119.800 -0.034 0.000 2.578 75 Q HA 0.651 4.991 4.340 -0.000 0.000 0.284 75 Q C -1.886 174.091 176.000 -0.038 0.000 0.960 75 Q CA -1.026 54.757 55.803 -0.034 0.000 0.809 75 Q CB 0.984 29.706 28.738 -0.027 0.000 1.462 75 Q HN 0.273 nan 8.270 nan 0.000 0.392 76 I N 2.057 122.602 120.570 -0.041 0.000 2.406 76 I HA 0.411 4.580 4.170 -0.000 0.000 0.290 76 I C -0.820 175.267 176.117 -0.050 0.000 0.999 76 I CA -0.896 60.377 61.300 -0.045 0.000 1.124 76 I CB 1.439 39.410 38.000 -0.048 0.000 1.289 76 I HN 0.453 nan 8.210 nan 0.000 0.441 77 L N 6.408 127.606 121.223 -0.041 0.000 2.325 77 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 77 L C 0.130 176.981 176.870 -0.031 0.000 1.023 77 L CA -0.914 53.905 54.840 -0.035 0.000 0.811 77 L CB 1.818 43.865 42.059 -0.019 0.000 1.249 77 L HN 0.284 nan 8.230 nan 0.000 0.431 94 R N 0.863 121.339 120.500 -0.040 0.000 2.533 94 R HA 0.687 5.027 4.340 -0.000 0.000 0.288 94 R C -1.328 174.949 176.300 -0.038 0.000 1.039 94 R CA -0.710 55.367 56.100 -0.038 0.000 0.909 94 R CB 1.421 31.706 30.300 -0.024 0.000 1.195 94 R HN 0.502 nan 8.270 nan 0.000 0.438 95 T N 1.158 115.685 114.554 -0.044 0.000 2.885 95 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 95 T C -0.420 174.259 174.700 -0.034 0.000 1.019 95 T CA -0.458 61.619 62.100 -0.039 0.000 1.010 95 T CB 1.534 70.374 68.868 -0.047 0.000 1.022 95 T HN 0.667 nan 8.240 nan 0.000 0.466 96 T N 1.883 116.420 114.554 -0.028 0.000 2.743 96 T HA 0.585 4.935 4.350 -0.000 0.000 0.293 96 T C 0.566 175.247 174.700 -0.032 0.000 0.945 96 T CA -0.756 61.328 62.100 -0.027 0.000 1.030 96 T CB 0.479 69.335 68.868 -0.020 0.000 0.912 96 T HN 0.700 nan 8.240 nan 0.000 0.483 97 V N 0.453 120.344 119.914 -0.039 0.000 3.134 97 V HA 0.831 4.951 4.120 -0.000 0.000 0.313 97 V C -0.378 175.683 176.094 -0.055 0.000 1.069 97 V CA -0.934 61.335 62.300 -0.050 0.000 1.048 97 V CB 1.249 33.038 31.823 -0.057 0.000 1.119 97 V HN 1.127 nan 8.190 nan 0.000 0.461 98 E N 0.803 120.956 120.200 -0.080 0.000 2.539 98 E HA 0.231 4.581 4.350 -0.000 0.000 0.332 98 E C -1.252 175.246 176.600 -0.170 0.000 0.910 98 E CA -0.400 55.948 56.400 -0.087 0.000 0.785 98 E CB 0.825 30.494 29.700 -0.052 0.000 1.406 98 E HN 0.532 nan 8.360 nan 0.000 0.391 99 S N 2.575 118.155 115.700 -0.200 0.000 2.704 99 S HA 0.064 4.534 4.470 -0.000 0.000 0.241 99 S C 1.125 175.598 174.600 -0.212 0.000 1.264 99 S CA 0.281 58.244 58.200 -0.396 0.000 1.236 99 S CB -0.052 62.996 63.200 -0.253 0.000 0.928 99 S HN 0.733 nan 8.310 nan 0.000 0.492 100 T N 0.510 115.010 114.554 -0.090 0.000 6.126 100 T HA 0.214 4.564 4.350 -0.000 0.000 0.373 100 T C 1.074 175.911 174.700 0.230 0.000 0.848 100 T CA 0.258 62.394 62.100 0.060 0.000 1.066 100 T CB -0.762 68.138 68.868 0.053 0.000 1.056 100 T HN 0.349 nan 8.240 nan 0.000 0.294 101 G N 0.107 109.030 108.800 0.205 0.000 2.476 101 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 101 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 101 G C 0.588 175.594 174.900 0.177 0.000 1.177 101 G CA -0.517 44.679 45.100 0.160 0.000 0.870 101 G HN 0.898 nan 8.290 nan 0.000 0.528 102 K N -0.762 119.519 120.400 -0.197 0.000 2.486 102 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 102 K C 0.090 176.615 176.600 -0.126 0.000 1.033 102 K CA 0.201 56.232 56.287 -0.427 0.000 1.004 102 K CB 0.214 32.407 32.500 -0.512 0.000 0.798 102 K HN 0.138 nan 8.250 nan 0.000 0.495 103 V N 2.918 122.812 119.914 -0.033 0.000 2.357 103 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 103 V C -0.467 175.667 176.094 0.067 0.000 1.018 103 V CA -0.768 61.541 62.300 0.014 0.000 0.841 103 V CB 1.281 33.152 31.823 0.081 0.000 0.991 103 V HN 0.170 nan 8.190 nan 0.000 0.437 104 I N 4.941 125.542 120.570 0.051 0.000 2.362 104 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 104 I C 0.396 176.596 176.117 0.139 0.000 0.994 104 I CA -0.490 60.858 61.300 0.080 0.000 1.158 104 I CB 1.620 39.650 38.000 0.050 0.000 1.315 104 I HN 0.529 nan 8.210 nan 0.000 0.451 105 K N 7.480 127.968 120.400 0.146 0.000 2.965 105 K HA 0.312 4.632 4.320 -0.000 0.000 0.216 105 K C -0.290 176.379 176.600 0.115 0.000 1.164 105 K CA -0.321 56.069 56.287 0.172 0.000 1.153 105 K CB 0.297 32.872 32.500 0.125 0.000 1.045 105 K HN 0.631 nan 8.250 nan 0.000 0.460 106 R N -1.691 118.869 120.500 0.101 0.000 2.756 106 R HA 0.314 4.654 4.340 -0.000 0.000 0.273 106 R C -1.362 174.977 176.300 0.065 0.000 1.030 106 R CA -1.069 55.075 56.100 0.073 0.000 0.887 106 R CB 0.378 30.710 30.300 0.052 0.000 1.274 106 R HN -0.165 nan 8.270 nan 0.000 0.461 107 N N 0.404 119.134 118.700 0.049 0.000 2.515 107 N HA 0.308 5.048 4.740 -0.000 0.000 0.279 107 N C -0.418 175.110 175.510 0.029 0.000 1.164 107 N CA -0.310 52.764 53.050 0.040 0.000 0.982 107 N CB 0.746 39.253 38.487 0.033 0.000 1.170 107 N HN 0.370 nan 8.380 nan 0.000 0.474 108 I N 1.929 122.513 120.570 0.023 0.000 2.297 108 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 108 I C 1.020 177.144 176.117 0.011 0.000 1.033 108 I CA -0.288 61.021 61.300 0.015 0.000 1.253 108 I CB 0.223 38.230 38.000 0.012 0.000 1.396 108 I HN 0.218 nan 8.210 nan 0.000 0.476 109 R N 2.784 123.289 120.500 0.008 0.000 2.546 109 R HA 0.303 4.643 4.340 -0.000 0.000 0.266 109 R C 0.411 176.712 176.300 0.002 0.000 1.086 109 R CA -0.624 55.479 56.100 0.006 0.000 1.160 109 R CB 0.829 31.133 30.300 0.006 0.000 1.138 109 R HN 0.581 nan 8.270 nan 0.000 0.567 110 S N -0.135 115.565 115.700 0.001 0.000 2.558 110 S HA 0.165 4.635 4.470 -0.000 0.000 0.293 110 S C 1.199 175.796 174.600 -0.006 0.000 1.292 110 S CA 1.180 59.379 58.200 -0.002 0.000 1.063 110 S CB 0.141 63.341 63.200 -0.000 0.000 0.831 110 S HN 0.814 nan 8.310 nan 0.000 0.499 111 G N 3.197 111.990 108.800 -0.010 0.000 2.179 111 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 111 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 111 G C -0.030 174.860 174.900 -0.017 0.000 0.977 111 G CA 0.458 45.549 45.100 -0.015 0.000 0.641 111 G HN 0.744 nan 8.290 nan 0.000 0.533 112 Q N 0.157 119.949 119.800 -0.014 0.000 2.245 112 Q HA 0.645 4.984 4.340 -0.000 0.000 0.256 112 Q C -0.697 175.292 176.000 -0.020 0.000 0.942 112 Q CA -0.100 55.693 55.803 -0.016 0.000 0.896 112 Q CB 1.684 30.416 28.738 -0.009 0.000 1.272 112 Q HN 0.172 nan 8.270 nan 0.000 0.442 113 T N 1.205 115.743 114.554 -0.027 0.000 2.928 113 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 113 T C -0.823 173.853 174.700 -0.041 0.000 1.000 113 T CA -0.497 61.585 62.100 -0.030 0.000 0.989 113 T CB 1.303 70.150 68.868 -0.035 0.000 1.005 113 T HN 0.245 nan 8.240 nan 0.000 0.442 114 V N 4.111 124.004 119.914 -0.035 0.000 2.432 114 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 114 V C -0.149 175.901 176.094 -0.072 0.000 1.043 114 V CA -0.468 61.798 62.300 -0.056 0.000 0.925 114 V CB 1.483 33.302 31.823 -0.006 0.000 0.985 114 V HN 0.692 nan 8.190 nan 0.000 0.466 115 V N 5.489 125.308 119.914 -0.158 0.000 2.444 115 V HA 0.573 4.693 4.120 -0.000 0.000 0.294 115 V C -0.611 175.341 176.094 -0.238 0.000 1.022 115 V CA -0.546 61.678 62.300 -0.127 0.000 0.850 115 V CB 1.462 33.226 31.823 -0.099 0.000 0.992 115 V HN 0.843 nan 8.190 nan 0.000 0.426 116 H N 1.990 121.061 119.070 0.001 0.000 2.894 116 H HA 0.401 4.956 4.556 -0.000 0.000 0.367 116 H C 0.620 175.951 175.328 0.004 0.000 1.144 116 H CA -0.571 55.477 56.048 0.001 0.000 1.180 116 H CB 2.683 32.442 29.762 -0.004 0.000 1.758 116 H HN 0.500 nan 8.280 nan 0.000 0.541 117 S N 1.038 116.853 115.700 0.193 0.000 2.406 117 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 117 S C 1.309 175.942 174.600 0.055 0.000 1.020 117 S CA 0.913 59.170 58.200 0.095 0.000 0.965 117 S CB 0.375 63.620 63.200 0.075 0.000 0.798 117 S HN 0.722 nan 8.310 nan 0.000 0.488 118 G N 1.220 110.036 108.800 0.027 0.000 3.019 118 G HA2 0.374 4.334 3.960 -0.000 0.000 0.152 118 G HA3 0.374 4.334 3.960 -0.000 0.000 0.152 118 G C -1.047 173.839 174.900 -0.023 0.000 1.320 118 G CA -0.540 44.550 45.100 -0.015 0.000 1.013 118 G HN 0.146 nan 8.290 nan 0.000 0.593 119 D N -0.393 119.974 120.400 -0.055 0.000 2.344 119 D HA 0.432 5.072 4.640 -0.000 0.000 0.244 119 D C -0.392 175.859 176.300 -0.082 0.000 1.134 119 D CA 0.148 54.116 54.000 -0.052 0.000 0.930 119 D CB 2.085 42.850 40.800 -0.058 0.000 1.175 119 D HN 0.003 nan 8.370 nan 0.000 0.437 120 V N 1.852 121.735 119.914 -0.053 0.000 2.531 120 V HA 0.386 4.505 4.120 -0.000 0.000 0.301 120 V C -0.002 176.039 176.094 -0.089 0.000 1.034 120 V CA -0.698 61.571 62.300 -0.051 0.000 0.865 120 V CB 1.745 33.589 31.823 0.034 0.000 0.995 120 V HN 0.349 nan 8.190 nan 0.000 0.424 121 I N 4.860 125.344 120.570 -0.143 0.000 2.389 121 I HA 0.509 4.678 4.170 -0.000 0.000 0.288 121 I C -0.786 175.126 176.117 -0.343 0.000 0.999 121 I CA -0.831 60.300 61.300 -0.281 0.000 1.129 121 I CB 2.120 39.901 38.000 -0.365 0.000 1.288 121 I HN 0.258 nan 8.210 nan 0.000 0.444 122 V N 6.841 126.544 119.914 -0.351 0.000 2.350 122 V HA 0.308 4.428 4.120 -0.000 0.000 0.285 122 V C -0.564 175.369 176.094 -0.268 0.000 1.014 122 V CA -0.430 61.731 62.300 -0.231 0.000 0.831 122 V CB 1.027 32.808 31.823 -0.071 0.000 1.000 122 V HN 0.405 nan 8.190 nan 0.000 0.433 123 F N 4.456 124.452 119.950 0.076 0.000 2.467 123 F HA 0.741 5.268 4.527 -0.001 0.000 0.349 123 F C 1.019 176.876 175.800 0.095 0.000 1.182 123 F CA -0.077 57.988 58.000 0.109 0.000 1.279 123 F CB 0.796 39.819 39.000 0.037 0.000 1.626 123 F HN 0.688 nan 8.300 nan 0.000 0.596 124 G N 1.367 110.290 108.800 0.205 0.000 2.360 124 G HA2 0.102 4.062 3.960 -0.000 0.000 0.276 124 G HA3 0.102 4.062 3.960 -0.000 0.000 0.276 124 G C -1.601 173.348 174.900 0.082 0.000 1.256 124 G CA -1.056 44.123 45.100 0.132 0.000 0.890 124 G HN 0.130 nan 8.290 nan 0.000 0.486 125 N N -0.816 117.917 118.700 0.055 0.000 2.404 125 N HA 0.598 5.338 4.740 -0.000 0.000 0.297 125 N C -1.019 174.506 175.510 0.026 0.000 1.163 125 N CA -0.371 52.700 53.050 0.034 0.000 0.864 125 N CB 2.570 41.074 38.487 0.028 0.000 1.247 125 N HN 0.320 nan 8.380 nan 0.000 0.510 126 V N 1.858 121.783 119.914 0.018 0.000 2.334 126 V HA 0.246 4.366 4.120 -0.000 0.000 0.281 126 V C 0.330 176.431 176.094 0.012 0.000 1.016 126 V CA -0.838 61.470 62.300 0.013 0.000 0.832 126 V CB 0.415 32.244 31.823 0.010 0.000 0.999 126 V HN 0.569 nan 8.190 nan 0.000 0.439 127 N N 3.427 122.134 118.700 0.011 0.000 2.399 127 N HA 0.156 4.895 4.740 -0.000 0.000 0.250 127 N C 1.043 176.558 175.510 0.008 0.000 1.272 127 N CA -0.521 52.534 53.050 0.009 0.000 0.928 127 N CB 1.016 39.508 38.487 0.009 0.000 1.158 127 N HN 0.515 nan 8.380 nan 0.000 0.463 128 K N 0.413 120.818 120.400 0.008 0.000 2.173 128 K HA -0.167 4.152 4.320 -0.000 0.000 0.207 128 K C 1.347 177.951 176.600 0.006 0.000 1.046 128 K CA 1.429 57.721 56.287 0.008 0.000 0.929 128 K CB -0.156 32.349 32.500 0.009 0.000 0.720 128 K HN 0.687 nan 8.250 nan 0.000 0.453 129 G N -0.443 108.359 108.800 0.003 0.000 3.690 129 G HA2 0.419 4.379 3.960 -0.000 0.000 0.283 129 G HA3 0.419 4.379 3.960 -0.000 0.000 0.283 129 G C -0.344 174.554 174.900 -0.005 0.000 1.057 129 G CA -0.101 44.998 45.100 -0.001 0.000 0.821 129 G HN 0.245 nan 8.290 nan 0.000 0.526 130 A N -0.056 122.762 122.820 -0.002 0.000 2.281 130 A HA 0.879 5.199 4.320 -0.000 0.000 0.329 130 A C -0.473 177.108 177.584 -0.005 0.000 1.122 130 A CA -0.658 51.376 52.037 -0.004 0.000 0.850 130 A CB 1.670 20.670 19.000 0.000 0.000 1.207 130 A HN 0.247 nan 8.150 nan 0.000 0.495 131 E N -0.041 120.154 120.200 -0.008 0.000 2.356 131 E HA 0.645 4.995 4.350 -0.000 0.000 0.275 131 E C -1.844 174.753 176.600 -0.005 0.000 0.904 131 E CA -0.497 55.898 56.400 -0.008 0.000 0.757 131 E CB 1.718 31.409 29.700 -0.015 0.000 1.232 131 E HN 0.558 nan 8.360 nan 0.000 0.442 132 I N 4.321 124.891 120.570 0.001 0.000 2.447 132 I HA 0.318 4.487 4.170 -0.000 0.000 0.287 132 I C -0.937 175.187 176.117 0.012 0.000 1.023 132 I CA -0.721 60.584 61.300 0.008 0.000 1.083 132 I CB 1.369 39.378 38.000 0.014 0.000 1.245 132 I HN 0.372 nan 8.210 nan 0.000 0.434 133 L N 6.520 127.752 121.223 0.014 0.000 2.318 133 L HA 0.721 5.061 4.340 -0.000 0.000 0.277 133 L C -0.165 176.729 176.870 0.040 0.000 1.008 133 L CA -0.418 54.435 54.840 0.022 0.000 0.846 133 L CB 1.559 43.625 42.059 0.012 0.000 1.220 133 L HN 0.639 nan 8.230 nan 0.000 0.423 134 A N 1.716 124.565 122.820 0.048 0.000 2.355 134 A HA 0.676 4.995 4.320 -0.000 0.000 0.317 134 A C 0.886 178.502 177.584 0.054 0.000 1.094 134 A CA -0.137 51.938 52.037 0.064 0.000 0.764 134 A CB 1.614 20.646 19.000 0.054 0.000 1.230 134 A HN 0.794 nan 8.150 nan 0.000 0.448 135 G N 1.478 110.313 108.800 0.059 0.000 2.421 135 G HA2 0.301 4.261 3.960 -0.000 0.000 0.217 135 G HA3 0.301 4.261 3.960 -0.000 0.000 0.217 135 G C 0.786 175.706 174.900 0.034 0.000 1.143 135 G CA 1.291 46.419 45.100 0.047 0.000 0.784 135 G HN 1.138 nan 8.290 nan 0.000 0.541 136 G N -0.358 108.457 108.800 0.025 0.000 3.019 136 G HA2 0.481 4.441 3.960 -0.000 0.000 0.152 136 G HA3 0.481 4.441 3.960 -0.000 0.000 0.152 136 G C -0.127 174.779 174.900 0.011 0.000 1.320 136 G CA 0.056 45.161 45.100 0.010 0.000 1.013 136 G HN 0.249 nan 8.290 nan 0.000 0.593 137 S N -1.619 114.079 115.700 -0.004 0.000 2.669 137 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 137 S C -0.505 174.094 174.600 -0.002 0.000 1.225 137 S CA -0.332 57.868 58.200 0.001 0.000 0.991 137 S CB 1.662 64.854 63.200 -0.013 0.000 0.987 137 S HN 0.410 nan 8.310 nan 0.000 0.552 138 V N 1.694 121.613 119.914 0.007 0.000 2.638 138 V HA 0.530 4.649 4.120 -0.000 0.000 0.306 138 V C -0.878 175.216 176.094 -0.001 0.000 1.052 138 V CA -0.614 61.685 62.300 -0.001 0.000 0.885 138 V CB 1.888 33.718 31.823 0.010 0.000 0.999 138 V HN 0.622 nan 8.190 nan 0.000 0.424 139 V N 4.918 124.815 119.914 -0.028 0.000 2.531 139 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 139 V C -0.534 175.537 176.094 -0.038 0.000 1.034 139 V CA -0.581 61.711 62.300 -0.013 0.000 0.865 139 V CB 2.216 34.025 31.823 -0.023 0.000 0.995 139 V HN 0.609 nan 8.190 nan 0.000 0.424 140 V N 5.495 125.416 119.914 0.012 0.000 2.334 140 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 140 V C -0.379 175.762 176.094 0.078 0.000 1.016 140 V CA -0.351 61.955 62.300 0.011 0.000 0.832 140 V CB 1.317 33.145 31.823 0.009 0.000 0.999 140 V HN 0.744 nan 8.190 nan 0.000 0.439 141 F N 5.190 125.079 119.950 -0.103 0.000 2.640 141 F HA 0.669 5.196 4.527 0.000 0.000 0.354 141 F C 0.948 176.774 175.800 0.044 0.000 1.213 141 F CA 0.434 58.435 58.000 0.002 0.000 1.314 141 F CB 0.083 39.155 39.000 0.121 0.000 1.679 141 F HN 0.672 nan 8.300 nan 0.000 0.622 142 G N 1.746 110.528 108.800 -0.032 0.000 2.404 142 G HA2 0.086 4.045 3.960 -0.000 0.000 0.253 142 G HA3 0.086 4.045 3.960 -0.000 0.000 0.253 142 G C -1.450 173.435 174.900 -0.026 0.000 1.253 142 G CA -1.127 43.959 45.100 -0.022 0.000 0.917 142 G HN 0.115 nan 8.290 nan 0.000 0.480 143 K N 0.567 120.964 120.400 -0.005 0.000 2.258 143 K HA 0.656 4.975 4.320 -0.000 0.000 0.284 143 K C -0.231 176.373 176.600 0.006 0.000 1.051 143 K CA -0.032 56.253 56.287 -0.002 0.000 0.923 143 K CB 1.103 33.604 32.500 0.002 0.000 1.046 143 K HN 0.831 nan 8.250 nan 0.000 0.474 144 A N 4.797 127.620 122.820 0.005 0.000 2.256 144 A HA 0.221 4.541 4.320 -0.000 0.000 0.317 144 A C 0.096 177.686 177.584 0.009 0.000 1.318 144 A CA -0.560 51.483 52.037 0.009 0.000 0.894 144 A CB 0.902 19.908 19.000 0.010 0.000 1.165 144 A HN 0.950 nan 8.150 nan 0.000 0.525 145 Q N 2.512 122.318 119.800 0.010 0.000 2.363 145 Q HA 0.156 4.496 4.340 -0.000 0.000 0.192 145 Q C 1.724 177.731 176.000 0.011 0.000 0.994 145 Q CA 0.422 56.232 55.803 0.011 0.000 0.848 145 Q CB -0.300 28.444 28.738 0.011 0.000 0.987 145 Q HN 0.851 nan 8.270 nan 0.000 0.559 146 G N 2.564 111.370 108.800 0.009 0.000 1.905 146 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.841 146 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.841 146 G C 0.185 175.087 174.900 0.004 0.000 1.285 146 G CA -0.124 44.980 45.100 0.007 0.000 1.148 146 G HN 0.222 nan 8.290 nan 0.000 0.549 147 N N -0.271 118.429 118.700 -0.000 0.000 2.443 147 N HA 0.458 5.198 4.740 -0.000 0.000 0.295 147 N C -0.731 174.776 175.510 -0.004 0.000 1.076 147 N CA -0.158 52.888 53.050 -0.007 0.000 0.919 147 N CB 2.056 40.538 38.487 -0.008 0.000 1.176 147 N HN 0.259 nan 8.380 nan 0.000 0.487 148 I N 2.067 122.634 120.570 -0.006 0.000 2.439 148 I HA 0.311 4.481 4.170 -0.000 0.000 0.283 148 I C -0.239 175.881 176.117 0.005 0.000 1.023 148 I CA -0.545 60.757 61.300 0.003 0.000 1.100 148 I CB 1.468 39.473 38.000 0.008 0.000 1.238 148 I HN 0.171 nan 8.210 nan 0.000 0.445 149 R N 5.148 125.656 120.500 0.013 0.000 2.310 149 R HA 0.815 5.154 4.340 -0.000 0.000 0.324 149 R C -0.633 175.687 176.300 0.032 0.000 0.955 149 R CA -0.442 55.671 56.100 0.021 0.000 0.830 149 R CB 2.147 32.458 30.300 0.019 0.000 1.154 149 R HN 0.683 nan 8.270 nan 0.000 0.458 150 A N 0.871 123.716 122.820 0.041 0.000 2.387 150 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 150 A C 0.682 178.299 177.584 0.055 0.000 1.165 150 A CA -0.352 51.711 52.037 0.044 0.000 0.814 150 A CB 1.246 20.270 19.000 0.041 0.000 1.357 150 A HN 0.774 nan 8.150 nan 0.000 0.443 151 G N -0.881 107.948 108.800 0.049 0.000 2.225 151 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.267 151 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.267 151 G C 0.571 175.507 174.900 0.060 0.000 1.024 151 G CA 0.621 45.754 45.100 0.055 0.000 0.784 151 G HN 0.870 nan 8.290 nan 0.000 0.507 152 L N -1.320 119.935 121.223 0.053 0.000 2.456 152 L HA 0.016 4.356 4.340 -0.000 0.000 0.224 152 L C 2.220 179.119 176.870 0.050 0.000 1.148 152 L CA 1.271 56.143 54.840 0.053 0.000 0.825 152 L CB -0.313 41.776 42.059 0.051 0.000 0.937 152 L HN 0.283 nan 8.230 nan 0.000 0.450 153 N N -1.001 117.726 118.700 0.045 0.000 2.529 153 N HA -0.064 4.676 4.740 -0.000 0.000 0.231 153 N C 1.626 177.157 175.510 0.036 0.000 1.072 153 N CA 0.302 53.375 53.050 0.039 0.000 0.854 153 N CB 0.264 38.773 38.487 0.036 0.000 1.465 153 N HN 0.224 nan 8.380 nan 0.000 0.452 154 E N 0.704 120.924 120.200 0.033 0.000 2.106 154 E HA 0.076 4.426 4.350 -0.000 0.000 0.192 154 E C 0.615 177.238 176.600 0.038 0.000 0.984 154 E CA 0.974 57.390 56.400 0.027 0.000 0.806 154 E CB 0.147 29.857 29.700 0.017 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 G N -1.625 107.209 108.800 0.055 0.000 2.466 155 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.316 155 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.316 155 G C 0.552 175.510 174.900 0.097 0.000 1.270 155 G CA -0.221 44.927 45.100 0.080 0.000 0.982 155 G HN 0.323 nan 8.290 nan 0.000 0.506 156 G N -0.648 108.231 108.800 0.130 0.000 2.586 156 G HA2 0.115 4.075 3.960 -0.000 0.000 0.215 156 G HA3 0.115 4.075 3.960 -0.000 0.000 0.215 156 G C 1.319 176.235 174.900 0.027 0.000 1.128 156 G CA 1.573 46.737 45.100 0.107 0.000 0.774 156 G HN 0.684 nan 8.290 nan 0.000 0.543 157 Q N -0.309 119.504 119.800 0.023 0.000 2.425 157 Q HA 0.326 4.666 4.340 -0.000 0.000 0.204 157 Q C 1.490 177.476 176.000 -0.024 0.000 0.933 157 Q CA -0.120 55.677 55.803 -0.011 0.000 0.939 157 Q CB 0.358 29.079 28.738 -0.029 0.000 1.044 157 Q HN 0.446 nan 8.270 nan 0.000 0.513 158 A N 0.685 123.508 122.820 0.006 0.000 2.406 158 A HA 0.361 4.681 4.320 -0.000 0.000 0.243 158 A C -0.071 177.530 177.584 0.030 0.000 1.082 158 A CA -0.067 51.974 52.037 0.007 0.000 0.786 158 A CB 0.587 19.603 19.000 0.027 0.000 1.029 158 A HN 0.076 nan 8.150 nan 0.000 0.495 159 V N 0.736 120.669 119.914 0.031 0.000 3.074 159 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 159 V C -0.617 175.521 176.094 0.074 0.000 1.117 159 V CA -0.498 61.853 62.300 0.084 0.000 1.014 159 V CB 2.166 34.041 31.823 0.086 0.000 1.057 159 V HN 0.703 nan 8.190 nan 0.000 0.438 160 V N 1.627 121.599 119.914 0.097 0.000 2.577 160 V HA 0.925 5.045 4.120 -0.000 0.000 0.303 160 V C -0.169 175.976 176.094 0.085 0.000 1.042 160 V CA -0.241 62.102 62.300 0.071 0.000 0.872 160 V CB 1.555 33.411 31.823 0.056 0.000 0.998 160 V HN 1.137 nan 8.190 nan 0.000 0.423 161 A N 3.610 126.472 122.820 0.069 0.000 2.539 161 A HA 1.076 5.396 4.320 -0.000 0.000 0.296 161 A C -0.696 176.920 177.584 0.054 0.000 1.073 161 A CA -0.099 51.984 52.037 0.077 0.000 0.700 161 A CB 2.180 21.239 19.000 0.099 0.000 1.296 161 A HN 1.833 nan 8.150 nan 0.000 0.405 162 A N 0.134 122.981 122.820 0.045 0.000 2.612 162 A HA 0.630 4.949 4.320 -0.000 0.000 0.293 162 A C 0.134 177.708 177.584 -0.018 0.000 1.075 162 A CA -0.482 51.563 52.037 0.014 0.000 0.680 162 A CB 0.092 19.099 19.000 0.011 0.000 1.279 162 A HN 0.957 nan 8.150 nan 0.000 0.411 163 L N -0.461 120.710 121.223 -0.087 0.000 2.109 163 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 163 L C 0.256 177.097 176.870 -0.048 0.000 1.086 163 L CA 1.286 56.047 54.840 -0.131 0.000 0.760 163 L CB 0.083 41.990 42.059 -0.253 0.000 0.910 163 L HN 0.710 nan 8.230 nan 0.000 0.437 164 D N 0.024 120.405 120.400 -0.031 0.000 2.358 164 D HA 0.210 4.850 4.640 -0.000 0.000 0.253 164 D C -1.045 175.256 176.300 0.002 0.000 1.288 164 D CA -0.401 53.594 54.000 -0.008 0.000 0.950 164 D CB 1.349 42.142 40.800 -0.012 0.000 1.197 164 D HN -0.238 nan 8.370 nan 0.000 0.550 165 L N 4.024 125.255 121.223 0.013 0.000 2.399 165 L HA 0.301 4.641 4.340 -0.000 0.000 0.257 165 L C -0.220 176.659 176.870 0.016 0.000 1.236 165 L CA 0.215 55.066 54.840 0.018 0.000 1.144 165 L CB 0.165 42.240 42.059 0.027 0.000 1.379 165 L HN 0.274 nan 8.230 nan 0.000 0.414 166 Q N 2.258 122.066 119.800 0.013 0.000 2.923 166 Q HA 0.266 4.605 4.340 -0.000 0.000 0.363 166 Q C 0.019 176.028 176.000 0.016 0.000 1.159 166 Q CA -0.109 55.702 55.803 0.015 0.000 1.073 166 Q CB 0.228 28.973 28.738 0.012 0.000 1.364 166 Q HN 0.605 nan 8.270 nan 0.000 0.466 167 T N -3.199 111.364 114.554 0.016 0.000 2.806 167 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 167 T C 1.261 175.973 174.700 0.019 0.000 0.966 167 T CA -0.461 61.646 62.100 0.012 0.000 1.060 167 T CB 1.536 70.406 68.868 0.004 0.000 0.927 167 T HN 0.064 nan 8.240 nan 0.000 0.485 168 S N 2.077 117.792 115.700 0.024 0.000 2.399 168 S HA 0.076 4.546 4.470 -0.000 0.000 0.231 168 S C 0.539 175.163 174.600 0.040 0.000 1.022 168 S CA 0.487 58.717 58.200 0.051 0.000 0.983 168 S CB -0.556 62.673 63.200 0.049 0.000 0.803 168 S HN 0.759 nan 8.310 nan 0.000 0.480 169 L N -0.322 120.882 121.223 -0.032 0.000 2.556 169 L HA 0.588 4.927 4.340 -0.000 0.000 0.257 169 L C -2.166 174.642 176.870 -0.103 0.000 0.955 169 L CA -0.693 54.056 54.840 -0.151 0.000 0.850 169 L CB 1.669 43.622 42.059 -0.176 0.000 1.398 169 L HN -0.014 nan 8.230 nan 0.000 0.412 170 I N 3.478 123.972 120.570 -0.127 0.000 2.512 170 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 170 I C -1.069 175.022 176.117 -0.043 0.000 1.069 170 I CA -0.317 60.950 61.300 -0.055 0.000 1.056 170 I CB 2.054 40.040 38.000 -0.024 0.000 1.229 170 I HN 0.634 nan 8.210 nan 0.000 0.429 171 Q N 6.948 126.743 119.800 -0.009 0.000 2.337 171 Q HA 0.699 5.039 4.340 -0.000 0.000 0.266 171 Q C -1.616 174.420 176.000 0.061 0.000 1.023 171 Q CA -0.686 55.132 55.803 0.025 0.000 0.829 171 Q CB 2.531 31.278 28.738 0.016 0.000 1.306 171 Q HN 0.616 nan 8.270 nan 0.000 0.449 172 I N 3.839 124.478 120.570 0.115 0.000 2.497 172 I HA 0.471 4.641 4.170 -0.000 0.000 0.284 172 I C 0.307 176.561 176.117 0.228 0.000 1.060 172 I CA -0.183 61.197 61.300 0.133 0.000 1.071 172 I CB 1.355 39.416 38.000 0.102 0.000 1.216 172 I HN 1.037 nan 8.210 nan 0.000 0.442 173 A N 5.203 128.120 122.820 0.162 0.000 5.382 173 A HA -0.245 4.075 4.320 -0.000 0.000 0.307 173 A C 1.482 179.128 177.584 0.103 0.000 1.937 173 A CA 1.122 53.256 52.037 0.162 0.000 0.715 173 A CB -1.874 17.285 19.000 0.266 0.000 1.293 173 A HN 1.048 nan 8.150 nan 0.000 0.374 174 G N -1.719 107.087 108.800 0.010 0.000 3.141 174 G HA2 0.466 4.426 3.960 -0.000 0.000 0.218 174 G HA3 0.466 4.426 3.960 -0.000 0.000 0.218 174 G C 0.206 174.890 174.900 -0.360 0.000 1.170 174 G CA 0.644 45.609 45.100 -0.224 0.000 0.769 174 G HN 0.525 nan 8.290 nan 0.000 0.546 175 F N -0.071 119.880 119.950 0.001 0.000 2.440 175 F HA 0.737 5.264 4.527 -0.000 0.000 0.328 175 F C 0.395 176.185 175.800 -0.017 0.000 1.070 175 F CA -1.212 56.785 58.000 -0.005 0.000 1.011 175 F CB 1.433 40.430 39.000 -0.005 0.000 1.226 175 F HN -0.208 nan 8.300 nan 0.000 0.491 176 I N -0.062 120.603 120.570 0.157 0.000 3.006 176 I HA 0.556 4.725 4.170 -0.000 0.000 0.306 176 I C -0.715 175.416 176.117 0.022 0.000 1.250 176 I CA -0.634 60.690 61.300 0.040 0.000 0.996 176 I CB 2.838 40.830 38.000 -0.014 0.000 1.261 176 I HN 0.588 nan 8.210 nan 0.000 0.442 177 T N 0.010 114.512 114.554 -0.087 0.000 2.830 177 T HA 0.437 4.787 4.350 -0.000 0.000 0.322 177 T C -0.967 173.598 174.700 -0.226 0.000 1.501 177 T CA -0.327 61.743 62.100 -0.049 0.000 1.036 177 T CB 1.073 69.942 68.868 0.002 0.000 1.379 177 T HN 0.730 nan 8.240 nan 0.000 0.493 178 H N 0.531 119.612 119.070 0.018 0.000 2.893 178 H HA 0.478 5.034 4.556 -0.000 0.000 0.270 178 H C 0.958 176.292 175.328 0.011 0.000 1.095 178 H CA -0.100 55.956 56.048 0.014 0.000 1.186 178 H CB 0.585 30.353 29.762 0.010 0.000 1.562 178 H HN 0.389 nan 8.280 nan 0.000 0.536 179 S N 1.503 117.259 115.700 0.093 0.000 2.566 179 S HA 0.102 4.572 4.470 -0.000 0.000 0.280 179 S C 0.458 175.080 174.600 0.036 0.000 1.343 179 S CA 0.096 58.329 58.200 0.055 0.000 1.036 179 S CB 0.974 64.193 63.200 0.032 0.000 0.866 179 S HN 0.308 nan 8.310 nan 0.000 0.526 180 K N 0.235 120.653 120.400 0.030 0.000 2.316 180 K HA 0.662 4.982 4.320 -0.000 0.000 0.234 180 K C 0.279 176.889 176.600 0.017 0.000 1.054 180 K CA -0.963 55.338 56.287 0.023 0.000 0.879 180 K CB 1.208 33.722 32.500 0.024 0.000 1.252 180 K HN 0.648 nan 8.250 nan 0.000 0.471 181 G N 0.197 109.007 108.800 0.017 0.000 2.441 181 G HA2 0.280 4.240 3.960 -0.000 0.000 0.334 181 G HA3 0.280 4.240 3.960 -0.000 0.000 0.334 181 G C -0.895 174.012 174.900 0.010 0.000 1.161 181 G CA -0.528 44.581 45.100 0.015 0.000 0.935 181 G HN 0.500 nan 8.290 nan 0.000 0.488 182 E N 0.322 120.525 120.200 0.005 0.000 2.481 182 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 182 E C 0.256 176.860 176.600 0.006 0.000 0.992 182 E CA 0.343 56.744 56.400 0.001 0.000 0.938 182 E CB 1.041 30.736 29.700 -0.007 0.000 0.933 182 E HN 0.573 nan 8.360 nan 0.000 0.453 183 E N 2.918 123.121 120.200 0.005 0.000 2.558 183 E HA -0.192 4.158 4.350 -0.000 0.000 0.255 183 E C -0.113 176.492 176.600 0.007 0.000 0.968 183 E CA 0.184 56.587 56.400 0.005 0.000 0.939 183 E CB 0.115 29.817 29.700 0.003 0.000 0.921 183 E HN 0.452 nan 8.360 nan 0.000 0.477 184 N N 1.523 120.227 118.700 0.006 0.000 2.765 184 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 184 N C -0.963 174.559 175.510 0.021 0.000 1.063 184 N CA 1.029 54.082 53.050 0.005 0.000 0.862 184 N CB -0.922 37.567 38.487 0.003 0.000 1.145 184 N HN 0.200 nan 8.380 nan 0.000 0.581 185 V N 1.880 121.813 119.914 0.032 0.000 2.385 185 V HA 0.241 4.361 4.120 -0.000 0.000 0.269 185 V C -1.920 174.235 176.094 0.103 0.000 1.043 185 V CA -1.187 61.152 62.300 0.066 0.000 0.906 185 V CB 1.412 33.252 31.823 0.028 0.000 0.995 185 V HN -0.117 nan 8.190 nan 0.000 0.467 186 P HA 0.129 nan 4.420 nan 0.000 0.262 186 P C -0.415 177.034 177.300 0.248 0.000 1.199 186 P CA 0.735 63.952 63.100 0.195 0.000 0.763 186 P CB 0.424 32.233 31.700 0.182 0.000 0.790 187 S N 2.761 118.543 115.700 0.136 0.000 2.632 187 S HA 0.660 5.130 4.470 -0.000 0.000 0.289 187 S C -0.379 174.288 174.600 0.111 0.000 1.115 187 S CA -0.674 57.593 58.200 0.113 0.000 0.889 187 S CB 1.296 64.535 63.200 0.065 0.000 1.116 187 S HN 0.222 nan 8.310 nan 0.000 0.486 188 I N 1.410 122.046 120.570 0.111 0.000 2.447 188 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 188 I C -0.331 175.904 176.117 0.197 0.000 1.023 188 I CA -0.805 60.580 61.300 0.142 0.000 1.083 188 I CB 1.671 39.746 38.000 0.124 0.000 1.245 188 I HN 0.692 nan 8.210 nan 0.000 0.434 189 A N 5.802 128.729 122.820 0.177 0.000 2.274 189 A HA 0.767 5.087 4.320 -0.000 0.000 0.309 189 A C -0.702 177.028 177.584 0.243 0.000 1.226 189 A CA -0.131 51.997 52.037 0.152 0.000 0.853 189 A CB 0.047 19.092 19.000 0.074 0.000 1.146 189 A HN 0.954 nan 8.150 nan 0.000 0.518 190 H N -1.618 117.476 119.070 0.041 0.000 3.017 190 H HA 0.586 5.142 4.556 -0.000 0.000 0.346 190 H C -1.519 173.787 175.328 -0.036 0.000 1.286 190 H CA -1.196 54.887 56.048 0.058 0.000 1.120 190 H CB 1.089 30.985 29.762 0.224 0.000 1.860 190 H HN 0.251 nan 8.280 nan 0.000 0.542 191 V N 2.088 121.945 119.914 -0.095 0.000 2.338 191 V HA 0.171 4.291 4.120 -0.000 0.000 0.255 191 V C 0.223 176.183 176.094 -0.223 0.000 1.082 191 V CA -0.062 62.042 62.300 -0.327 0.000 0.951 191 V CB -0.209 31.307 31.823 -0.511 0.000 1.102 191 V HN 0.647 nan 8.190 nan 0.000 0.489 192 K N 3.277 123.499 120.400 -0.297 0.000 2.207 192 K HA 0.649 4.968 4.320 -0.000 0.000 0.255 192 K C 1.127 177.641 176.600 -0.142 0.000 0.941 192 K CA 0.343 56.532 56.287 -0.164 0.000 0.825 192 K CB 1.691 34.064 32.500 -0.212 0.000 1.119 192 K HN 0.647 nan 8.250 nan 0.000 0.430 193 G N 3.446 112.204 108.800 -0.069 0.000 4.430 193 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.332 193 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.332 193 G C 0.490 175.366 174.900 -0.040 0.000 1.338 193 G CA 1.014 46.088 45.100 -0.042 0.000 1.024 193 G HN 0.728 nan 8.290 nan 0.000 0.750 194 N N -0.501 118.164 118.700 -0.057 0.000 2.066 194 N HA 0.141 4.880 4.740 -0.000 0.000 0.223 194 N C -0.133 175.408 175.510 0.051 0.000 1.403 194 N CA 1.002 54.066 53.050 0.023 0.000 0.766 194 N CB 0.380 38.943 38.487 0.127 0.000 1.207 194 N HN 1.014 nan 8.380 nan 0.000 0.545 195 R N -0.267 120.168 120.500 -0.108 0.000 2.869 195 R HA 0.539 4.879 4.340 -0.000 0.000 0.263 195 R C -1.309 174.874 176.300 -0.196 0.000 1.066 195 R CA -0.648 55.424 56.100 -0.045 0.000 0.960 195 R CB 0.665 30.964 30.300 -0.002 0.000 1.221 195 R HN -0.015 nan 8.270 nan 0.000 0.474 196 I N 2.635 123.140 120.570 -0.108 0.000 2.297 196 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 196 I C -0.318 175.712 176.117 -0.145 0.000 1.033 196 I CA -0.836 60.377 61.300 -0.145 0.000 1.253 196 I CB 1.667 39.638 38.000 -0.049 0.000 1.396 196 I HN 0.269 nan 8.210 nan 0.000 0.476 197 V N 7.852 127.608 119.914 -0.263 0.000 2.644 197 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 197 V C 0.179 176.185 176.094 -0.147 0.000 1.053 197 V CA -0.468 61.693 62.300 -0.232 0.000 0.987 197 V CB 1.968 33.581 31.823 -0.348 0.000 1.006 197 V HN 0.460 nan 8.190 nan 0.000 0.472 198 I N 4.515 125.052 120.570 -0.055 0.000 2.439 198 I HA 0.476 4.645 4.170 -0.000 0.000 0.283 198 I C -0.283 175.840 176.117 0.010 0.000 1.023 198 I CA -0.262 61.043 61.300 0.009 0.000 1.100 198 I CB 1.387 39.393 38.000 0.009 0.000 1.238 198 I HN 0.806 nan 8.210 nan 0.000 0.445 199 E N 7.871 128.093 120.200 0.036 0.000 2.340 199 E HA 0.557 4.907 4.350 -0.000 0.000 0.273 199 E C -2.973 173.616 176.600 -0.017 0.000 0.891 199 E CA -2.239 54.158 56.400 -0.004 0.000 0.757 199 E CB 2.529 32.220 29.700 -0.015 0.000 1.231 199 E HN 0.116 nan 8.360 nan 0.000 0.439 200 P HA -0.091 nan 4.420 nan 0.000 0.268 200 P C 0.776 177.997 177.300 -0.131 0.000 1.208 200 P CA -0.150 62.887 63.100 -0.105 0.000 0.777 200 P CB 0.338 31.909 31.700 -0.215 0.000 0.875 201 F N 1.050 120.984 119.950 -0.027 0.000 2.161 201 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 201 F C 1.567 177.342 175.800 -0.041 0.000 1.089 201 F CA 1.481 59.464 58.000 -0.029 0.000 1.282 201 F CB -1.764 37.235 39.000 -0.001 0.000 1.010 201 F HN 0.144 nan 8.300 nan 0.000 0.485 202 D N 1.363 121.184 120.400 -0.966 0.000 2.116 202 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 202 D C 0.908 177.058 176.300 -0.250 0.000 0.998 202 D CA 1.982 55.608 54.000 -0.623 0.000 0.836 202 D CB -0.357 40.028 40.800 -0.693 0.000 0.951 202 D HN 0.552 nan 8.370 nan 0.000 0.449 203 K N 0.933 121.194 120.400 -0.231 0.000 3.167 203 K HA 0.315 4.635 4.320 -0.000 0.000 0.208 203 K C -0.391 176.111 176.600 -0.162 0.000 1.159 203 K CA -0.256 55.937 56.287 -0.156 0.000 1.018 203 K CB 1.688 34.107 32.500 -0.135 0.000 0.927 203 K HN -0.135 nan 8.250 nan 0.000 0.476 204 V N 1.219 121.010 119.914 -0.205 0.000 2.924 204 V HA 0.100 4.220 4.120 -0.000 0.000 0.305 204 V C 0.540 176.384 176.094 -0.417 0.000 1.073 204 V CA -0.230 61.848 62.300 -0.369 0.000 1.098 204 V CB 1.448 32.936 31.823 -0.558 0.000 1.000 204 V HN 0.472 nan 8.190 nan 0.000 0.484 205 S N 3.517 118.921 115.700 -0.492 0.000 2.381 205 S HA 0.529 4.999 4.470 -0.000 0.000 0.193 205 S C -0.727 173.739 174.600 -0.224 0.000 1.287 205 S CA -0.636 57.389 58.200 -0.291 0.000 1.199 205 S CB -0.154 62.987 63.200 -0.099 0.000 1.214 205 S HN 0.346 nan 8.310 nan 0.000 0.444 206 F N 0.000 119.911 119.950 -0.065 0.000 2.286 206 F HA 0.000 4.527 4.527 0.000 0.000 0.279 206 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 206 F CB 0.000 38.943 39.000 -0.095 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574