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 1d2h_1_A DATA FIRST_RESID 41 DATA SEQUENCE TAEYKAWLLG LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM DATA SEQUENCE LKYALKERWN RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF DATA SEQUENCE AHLPDSKGDQ SEHRLALKNI ASMVRPGGLL VIDHKNYDYI LSTGCAPPGK DATA SEQUENCE NIYYKSDLTK DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL DATA SEQUENCE SYYPHCLASF TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK DATA SEQUENCE TG 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.802 174.700 0.170 0.000 1.109 41 T CA 0.000 62.195 62.100 0.158 0.000 1.349 41 T CB 0.000 68.953 68.868 0.141 0.000 0.612 42 A N 2.453 125.348 122.820 0.126 0.000 1.957 42 A HA -0.293 4.035 4.320 0.012 0.000 0.224 42 A C 1.983 179.603 177.584 0.059 0.000 1.287 42 A CA 2.915 55.004 52.037 0.087 0.000 0.682 42 A CB -0.579 18.457 19.000 0.060 0.000 0.833 42 A HN 0.797 nan 8.150 nan 0.000 0.482 43 E N -1.723 118.517 120.200 0.067 0.000 2.068 43 E HA -0.287 4.070 4.350 0.012 0.000 0.207 43 E C 1.778 178.383 176.600 0.009 0.000 1.032 43 E CA 1.970 58.397 56.400 0.046 0.000 0.839 43 E CB -0.576 29.163 29.700 0.065 0.000 0.758 43 E HN 0.816 nan 8.360 nan 0.000 0.457 44 Y N 2.000 122.231 120.300 -0.116 0.000 2.062 44 Y HA -0.430 4.128 4.550 0.012 0.000 0.273 44 Y C 2.177 177.966 175.900 -0.186 0.000 1.206 44 Y CA 2.539 60.424 58.100 -0.359 0.000 1.125 44 Y CB -0.516 37.814 38.460 -0.217 0.000 0.951 44 Y HN -0.006 nan 8.280 nan 0.000 0.501 45 K N 0.532 120.660 120.400 -0.452 0.000 2.015 45 K HA -0.283 4.045 4.320 0.012 0.000 0.216 45 K C 2.282 178.692 176.600 -0.317 0.000 1.052 45 K CA 2.002 57.996 56.287 -0.489 0.000 0.937 45 K CB -0.805 31.581 32.500 -0.190 0.000 0.719 45 K HN 0.453 nan 8.250 nan 0.000 0.446 46 A N 1.321 124.049 122.820 -0.155 0.000 1.852 46 A HA -0.259 4.069 4.320 0.012 0.000 0.217 46 A C 2.043 179.572 177.584 -0.091 0.000 1.215 46 A CA 2.149 54.131 52.037 -0.091 0.000 0.641 46 A CB -1.703 17.282 19.000 -0.026 0.000 0.838 46 A HN 0.836 nan 8.150 nan 0.000 0.450 47 W N 0.589 121.740 121.300 -0.248 0.000 2.302 47 W HA -0.253 4.414 4.660 0.012 0.000 0.320 47 W C 1.852 178.220 176.519 -0.251 0.000 1.241 47 W CA 2.419 59.629 57.345 -0.226 0.000 1.264 47 W CB -0.657 28.653 29.460 -0.249 0.000 1.154 47 W HN 0.379 nan 8.180 nan 0.000 0.483 48 L N 0.610 121.453 121.223 -0.632 0.000 1.970 48 L HA -0.213 4.135 4.340 0.012 0.000 0.212 48 L C 2.414 178.845 176.870 -0.732 0.000 1.071 48 L CA 2.145 56.291 54.840 -1.157 0.000 0.751 48 L CB -1.424 40.259 42.059 -0.626 0.000 0.889 48 L HN 0.134 nan 8.230 nan 0.000 0.432 49 L N 0.639 121.577 121.223 -0.475 0.000 1.991 49 L HA -0.213 4.134 4.340 0.012 0.000 0.221 49 L C 2.570 179.293 176.870 -0.246 0.000 1.079 49 L CA 2.245 56.905 54.840 -0.300 0.000 0.778 49 L CB -2.033 39.921 42.059 -0.175 0.000 0.893 49 L HN 0.506 nan 8.230 nan 0.000 0.437 50 G N -0.869 107.772 108.800 -0.265 0.000 2.586 50 G HA2 -0.357 3.610 3.960 0.012 0.000 0.218 50 G HA3 -0.357 3.610 3.960 0.012 0.000 0.218 50 G C 1.742 176.500 174.900 -0.236 0.000 1.216 50 G CA 1.154 46.130 45.100 -0.207 0.000 0.786 50 G HN 0.413 nan 8.290 nan 0.000 0.583 51 L N -0.355 120.608 121.223 -0.433 0.000 2.064 51 L HA -0.165 4.183 4.340 0.012 0.000 0.216 51 L C 2.683 179.384 176.870 -0.280 0.000 1.077 51 L CA 1.517 56.101 54.840 -0.428 0.000 0.766 51 L CB -0.306 41.297 42.059 -0.759 0.000 0.890 51 L HN 0.176 nan 8.230 nan 0.000 0.435 52 L N -0.480 120.575 121.223 -0.280 0.000 1.994 52 L HA -0.193 4.154 4.340 0.012 0.000 0.208 52 L C 2.760 179.630 176.870 0.001 0.000 1.071 52 L CA 1.790 56.555 54.840 -0.126 0.000 0.745 52 L CB -1.093 40.890 42.059 -0.127 0.000 0.892 52 L HN 0.319 nan 8.230 nan 0.000 0.431 53 R N -0.801 119.693 120.500 -0.011 0.000 2.061 53 R HA -0.191 4.157 4.340 0.012 0.000 0.230 53 R C 2.021 178.319 176.300 -0.004 0.000 1.140 53 R CA 1.344 57.428 56.100 -0.026 0.000 0.940 53 R CB -0.801 29.470 30.300 -0.048 0.000 0.839 53 R HN 0.517 nan 8.270 nan 0.000 0.429 54 Q N 0.878 120.689 119.800 0.018 0.000 2.325 54 Q HA -0.207 4.141 4.340 0.012 0.000 0.211 54 Q C 0.350 176.375 176.000 0.041 0.000 0.988 54 Q CA 1.726 57.557 55.803 0.046 0.000 0.887 54 Q CB -0.013 28.783 28.738 0.097 0.000 0.915 54 Q HN 0.493 nan 8.270 nan 0.000 0.440 55 H N -1.380 117.648 119.070 -0.069 0.000 2.528 55 H HA 0.310 4.873 4.556 0.013 0.000 0.282 55 H C 0.387 175.696 175.328 -0.031 0.000 1.097 55 H CA 0.382 56.400 56.048 -0.049 0.000 1.121 55 H CB 0.873 30.600 29.762 -0.058 0.000 1.590 55 H HN 0.406 nan 8.280 nan 0.000 0.553 56 G N 1.222 110.048 108.800 0.044 0.000 2.393 56 G HA2 -0.310 3.657 3.960 0.012 0.000 0.299 56 G HA3 -0.310 3.657 3.960 0.012 0.000 0.299 56 G C -0.013 174.917 174.900 0.051 0.000 0.990 56 G CA 0.458 45.571 45.100 0.021 0.000 1.118 56 G HN 0.474 nan 8.290 nan 0.000 0.513 57 C N -0.251 119.077 119.300 0.047 0.000 2.365 57 C HA 0.796 5.263 4.460 0.012 0.000 0.351 57 C C 1.138 176.172 174.990 0.074 0.000 1.240 57 C CA -0.875 58.200 59.018 0.095 0.000 2.062 57 C CB 1.432 29.228 27.740 0.093 0.000 2.387 57 C HN 0.600 nan 8.230 nan 0.000 0.537 58 H N -0.090 119.073 119.070 0.154 0.000 2.089 58 H HA 0.227 4.790 4.556 0.012 0.000 0.206 58 H C 0.415 175.866 175.328 0.204 0.000 0.872 58 H CA 0.120 56.255 56.048 0.145 0.000 0.979 58 H CB 0.353 30.120 29.762 0.009 0.000 1.266 58 H HN 0.517 nan 8.280 nan 0.000 0.389 59 R N 2.267 122.935 120.500 0.280 0.000 2.296 59 R HA 0.285 4.632 4.340 0.012 0.000 0.323 59 R C -0.783 175.694 176.300 0.296 0.000 1.067 59 R CA -0.125 56.107 56.100 0.219 0.000 0.946 59 R CB 0.840 31.180 30.300 0.066 0.000 0.991 59 R HN -0.060 nan 8.270 nan 0.000 0.448 60 V N 4.260 124.356 119.914 0.302 0.000 2.483 60 V HA 0.254 4.381 4.120 0.012 0.000 0.297 60 V C -0.507 175.742 176.094 0.258 0.000 1.027 60 V CA -1.174 61.264 62.300 0.230 0.000 0.855 60 V CB 1.498 33.348 31.823 0.044 0.000 0.995 60 V HN 0.463 nan 8.190 nan 0.000 0.424 61 L N 3.435 124.746 121.223 0.147 0.000 2.264 61 L HA 0.643 4.991 4.340 0.012 0.000 0.289 61 L C -0.247 176.596 176.870 -0.045 0.000 1.044 61 L CA 0.254 55.050 54.840 -0.075 0.000 0.807 61 L CB 1.067 42.610 42.059 -0.860 0.000 1.192 61 L HN 0.769 nan 8.230 nan 0.000 0.425 62 D N 4.271 124.701 120.400 0.049 0.000 2.443 62 D HA 0.129 4.776 4.640 0.012 0.000 0.221 62 D C 0.545 176.913 176.300 0.114 0.000 1.097 62 D CA -0.333 53.713 54.000 0.077 0.000 0.865 62 D CB 1.111 41.985 40.800 0.123 0.000 1.034 62 D HN 0.464 nan 8.370 nan 0.000 0.511 63 V N 2.124 122.098 119.914 0.099 0.000 3.570 63 V HA 0.358 4.485 4.120 0.012 0.000 0.293 63 V C 0.922 177.280 176.094 0.440 0.000 1.237 63 V CA 0.289 62.721 62.300 0.221 0.000 1.226 63 V CB -1.217 30.659 31.823 0.088 0.000 1.028 63 V HN 0.618 nan 8.190 nan 0.000 0.430 64 A N -1.341 121.665 122.820 0.311 0.000 3.306 64 A HA 0.296 4.624 4.320 0.012 0.000 0.236 64 A C 0.689 178.404 177.584 0.217 0.000 1.182 64 A CA 0.262 52.499 52.037 0.332 0.000 1.024 64 A CB -0.225 19.016 19.000 0.401 0.000 1.384 64 A HN 0.277 nan 8.150 nan 0.000 0.751 65 C N 0.362 119.781 119.300 0.198 0.000 2.403 65 C HA 0.242 4.709 4.460 0.012 0.000 0.277 65 C C 2.466 177.555 174.990 0.165 0.000 1.248 65 C CA 2.533 61.673 59.018 0.203 0.000 1.762 65 C CB -1.346 26.528 27.740 0.224 0.000 2.014 65 C HN 2.267 nan 8.230 nan 0.000 0.486 66 G N -0.333 108.540 108.800 0.122 0.000 2.622 66 G HA2 -0.471 3.496 3.960 0.012 0.000 0.307 66 G HA3 -0.471 3.496 3.960 0.012 0.000 0.307 66 G C 1.067 176.023 174.900 0.094 0.000 1.226 66 G CA 1.543 46.689 45.100 0.077 0.000 0.997 66 G HN 1.128 nan 8.290 nan 0.000 0.551 67 T N -0.119 114.478 114.554 0.071 0.000 3.065 67 T HA 0.442 4.800 4.350 0.012 0.000 0.252 67 T C 2.034 176.854 174.700 0.200 0.000 1.099 67 T CA 2.040 64.207 62.100 0.111 0.000 1.063 67 T CB -0.282 68.589 68.868 0.006 0.000 0.948 67 T HN 2.711 nan 8.240 nan 0.000 0.506 68 G N 0.269 109.199 108.800 0.218 0.000 2.284 68 G HA2 -0.312 3.655 3.960 0.012 0.000 0.201 68 G HA3 -0.312 3.655 3.960 0.012 0.000 0.201 68 G C 1.057 176.055 174.900 0.164 0.000 0.998 68 G CA 0.330 45.636 45.100 0.343 0.000 0.651 68 G HN 0.856 nan 8.290 nan 0.000 0.489 69 V N 1.262 121.224 119.914 0.079 0.000 2.256 69 V HA -0.361 3.766 4.120 0.012 0.000 0.256 69 V C 2.347 178.510 176.094 0.115 0.000 1.060 69 V CA 3.332 65.652 62.300 0.034 0.000 1.081 69 V CB -1.359 30.353 31.823 -0.186 0.000 0.709 69 V HN 0.478 nan 8.190 nan 0.000 0.471 70 D N 0.502 121.001 120.400 0.164 0.000 2.077 70 D HA -0.092 4.556 4.640 0.012 0.000 0.196 70 D C 2.351 178.623 176.300 -0.048 0.000 0.986 70 D CA 1.614 55.692 54.000 0.130 0.000 0.829 70 D CB -0.626 40.267 40.800 0.156 0.000 0.983 70 D HN 0.445 nan 8.370 nan 0.000 0.453 71 S N 0.232 115.892 115.700 -0.067 0.000 2.368 71 S HA -0.222 4.255 4.470 0.012 0.000 0.226 71 S C 2.008 176.285 174.600 -0.538 0.000 1.044 71 S CA 0.821 58.867 58.200 -0.257 0.000 1.062 71 S CB -0.497 62.646 63.200 -0.096 0.000 0.931 71 S HN 0.147 nan 8.310 nan 0.000 0.440 72 I N 1.276 121.547 120.570 -0.499 0.000 2.143 72 I HA -0.291 3.887 4.170 0.012 0.000 0.245 72 I C 2.376 178.341 176.117 -0.254 0.000 1.068 72 I CA 1.601 62.654 61.300 -0.411 0.000 1.326 72 I CB -0.367 37.624 38.000 -0.016 0.000 1.028 72 I HN 0.341 nan 8.210 nan 0.000 0.412 73 M N -0.172 119.344 119.600 -0.139 0.000 2.126 73 M HA -0.279 4.209 4.480 0.012 0.000 0.259 73 M C 2.271 178.477 176.300 -0.157 0.000 1.073 73 M CA 2.083 57.325 55.300 -0.097 0.000 1.103 73 M CB -0.327 32.235 32.600 -0.063 0.000 1.284 73 M HN 0.166 nan 8.290 nan 0.000 0.420 74 L N -0.470 120.598 121.223 -0.257 0.000 2.064 74 L HA -0.289 4.058 4.340 0.012 0.000 0.216 74 L C 2.419 179.274 176.870 -0.026 0.000 1.077 74 L CA 1.522 56.166 54.840 -0.327 0.000 0.766 74 L CB -1.401 40.335 42.059 -0.539 0.000 0.890 74 L HN 0.311 nan 8.230 nan 0.000 0.435 75 V N 0.507 120.244 119.914 -0.294 0.000 2.220 75 V HA -0.371 3.756 4.120 0.012 0.000 0.250 75 V C 2.520 178.420 176.094 -0.324 0.000 1.053 75 V CA 2.523 64.547 62.300 -0.460 0.000 1.019 75 V CB -0.558 30.660 31.823 -1.007 0.000 0.646 75 V HN 0.545 nan 8.190 nan 0.000 0.455 76 E N -0.599 119.416 120.200 -0.309 0.000 2.085 76 E HA -0.264 4.093 4.350 0.012 0.000 0.194 76 E C 2.112 178.697 176.600 -0.025 0.000 0.994 76 E CA 1.226 57.553 56.400 -0.121 0.000 0.801 76 E CB -0.306 29.400 29.700 0.010 0.000 0.743 76 E HN 0.454 nan 8.360 nan 0.000 0.453 77 E N 0.079 120.315 120.200 0.060 0.000 2.393 77 E HA -0.113 4.245 4.350 0.012 0.000 0.201 77 E C 0.808 177.428 176.600 0.034 0.000 1.025 77 E CA 1.052 57.567 56.400 0.191 0.000 0.856 77 E CB -0.447 29.562 29.700 0.515 0.000 0.771 77 E HN 0.433 nan 8.360 nan 0.000 0.526 78 G N 0.192 108.993 108.800 0.001 0.000 2.520 78 G HA2 -0.225 3.743 3.960 0.012 0.000 0.264 78 G HA3 -0.225 3.743 3.960 0.012 0.000 0.264 78 G C -0.460 174.233 174.900 -0.345 0.000 1.140 78 G CA -0.081 44.917 45.100 -0.169 0.000 1.012 78 G HN 0.093 nan 8.290 nan 0.000 0.511 79 F N -0.314 119.605 119.950 -0.051 0.000 2.576 79 F HA 0.680 5.214 4.527 0.012 0.000 0.313 79 F C 0.730 176.541 175.800 0.018 0.000 1.078 79 F CA -1.031 56.976 58.000 0.011 0.000 0.921 79 F CB 2.344 41.304 39.000 -0.067 0.000 1.232 79 F HN 0.064 nan 8.300 nan 0.000 0.459 80 S N 1.973 117.827 115.700 0.257 0.000 3.065 80 S HA 0.251 4.728 4.470 0.012 0.000 0.311 80 S C -0.572 174.148 174.600 0.199 0.000 1.204 80 S CA -0.243 58.058 58.200 0.168 0.000 1.040 80 S CB -0.423 62.846 63.200 0.115 0.000 1.436 80 S HN 0.437 nan 8.310 nan 0.000 0.532 81 V N 5.717 125.732 119.914 0.168 0.000 2.385 81 V HA 0.403 4.531 4.120 0.012 0.000 0.269 81 V C 0.505 176.791 176.094 0.321 0.000 1.043 81 V CA -0.121 62.279 62.300 0.168 0.000 0.906 81 V CB 1.406 33.204 31.823 -0.041 0.000 0.995 81 V HN 0.729 nan 8.190 nan 0.000 0.467 82 T N 5.227 119.981 114.554 0.333 0.000 2.947 82 T HA 0.447 4.804 4.350 0.012 0.000 0.337 82 T C -0.094 174.797 174.700 0.317 0.000 1.139 82 T CA -0.471 61.844 62.100 0.358 0.000 0.992 82 T CB 0.058 69.163 68.868 0.396 0.000 1.043 82 T HN 0.756 nan 8.240 nan 0.000 0.498 83 S N 3.716 119.646 115.700 0.383 0.000 2.489 83 S HA 0.771 5.248 4.470 0.012 0.000 0.291 83 S C 0.005 174.741 174.600 0.226 0.000 1.151 83 S CA -0.820 57.574 58.200 0.323 0.000 1.082 83 S CB 1.490 64.976 63.200 0.477 0.000 1.019 83 S HN 1.086 nan 8.310 nan 0.000 0.492 84 V N -0.821 119.200 119.914 0.178 0.000 2.888 84 V HA 0.782 4.909 4.120 0.012 0.000 0.309 84 V C -1.422 174.754 176.094 0.137 0.000 1.114 84 V CA -0.674 61.703 62.300 0.129 0.000 0.940 84 V CB 2.099 33.990 31.823 0.112 0.000 1.021 84 V HN 0.921 nan 8.190 nan 0.000 0.426 85 D N 2.343 122.792 120.400 0.082 0.000 2.581 85 D HA 0.695 5.342 4.640 0.012 0.000 0.232 85 D C 0.389 176.667 176.300 -0.037 0.000 1.143 85 D CA -0.011 54.018 54.000 0.048 0.000 0.881 85 D CB 2.862 43.692 40.800 0.051 0.000 1.500 85 D HN 0.883 nan 8.370 nan 0.000 0.458 86 A N 1.083 123.826 122.820 -0.128 0.000 2.251 86 A HA 0.145 4.472 4.320 0.012 0.000 0.209 86 A C 0.756 178.258 177.584 -0.137 0.000 1.187 86 A CA 0.230 52.167 52.037 -0.166 0.000 0.823 86 A CB 0.095 18.919 19.000 -0.293 0.000 0.846 86 A HN 0.211 nan 8.150 nan 0.000 0.486 87 S N -0.490 115.143 115.700 -0.112 0.000 2.456 87 S HA 0.356 4.833 4.470 0.012 0.000 0.316 87 S C 0.269 174.827 174.600 -0.070 0.000 1.089 87 S CA -0.623 57.518 58.200 -0.099 0.000 1.101 87 S CB 0.897 64.030 63.200 -0.112 0.000 0.995 87 S HN 0.287 nan 8.310 nan 0.000 0.468 88 D N 4.002 124.358 120.400 -0.073 0.000 2.084 88 D HA -0.076 4.571 4.640 0.012 0.000 0.194 88 D C 1.682 177.940 176.300 -0.070 0.000 0.990 88 D CA 1.470 55.426 54.000 -0.073 0.000 0.826 88 D CB 0.067 40.822 40.800 -0.075 0.000 0.971 88 D HN 0.652 nan 8.370 nan 0.000 0.453 89 K N -0.387 119.978 120.400 -0.057 0.000 2.059 89 K HA -0.171 4.156 4.320 0.012 0.000 0.212 89 K C 2.196 178.828 176.600 0.055 0.000 1.050 89 K CA 1.205 57.477 56.287 -0.024 0.000 0.927 89 K CB -0.043 32.447 32.500 -0.017 0.000 0.714 89 K HN 0.166 nan 8.250 nan 0.000 0.447 90 M N 0.030 119.658 119.600 0.045 0.000 2.073 90 M HA -0.144 4.344 4.480 0.012 0.000 0.259 90 M C 2.217 178.588 176.300 0.118 0.000 1.079 90 M CA 1.091 56.459 55.300 0.113 0.000 1.131 90 M CB -0.865 31.748 32.600 0.022 0.000 1.316 90 M HN 0.114 nan 8.290 nan 0.000 0.415 91 L N 1.504 122.746 121.223 0.033 0.000 2.085 91 L HA -0.279 4.068 4.340 0.012 0.000 0.218 91 L C 2.542 179.390 176.870 -0.036 0.000 1.080 91 L CA 2.238 57.082 54.840 0.007 0.000 0.776 91 L CB -1.287 40.752 42.059 -0.032 0.000 0.891 91 L HN 0.446 nan 8.230 nan 0.000 0.437 92 K N -1.696 118.638 120.400 -0.109 0.000 2.127 92 K HA -0.303 4.025 4.320 0.012 0.000 0.212 92 K C 2.042 178.457 176.600 -0.307 0.000 1.050 92 K CA 2.544 58.675 56.287 -0.260 0.000 0.929 92 K CB -0.812 31.439 32.500 -0.413 0.000 0.715 92 K HN 0.331 nan 8.250 nan 0.000 0.457 93 Y N 0.499 120.784 120.300 -0.025 0.000 2.286 93 Y HA 0.102 4.657 4.550 0.009 0.000 0.293 93 Y C 2.778 178.702 175.900 0.039 0.000 1.124 93 Y CA 0.875 58.976 58.100 0.002 0.000 1.178 93 Y CB -0.373 38.086 38.460 -0.002 0.000 1.010 93 Y HN 0.258 nan 8.280 nan 0.000 0.536 94 A N 0.022 122.955 122.820 0.188 0.000 1.933 94 A HA -0.126 4.202 4.320 0.012 0.000 0.218 94 A C 2.094 179.677 177.584 -0.001 0.000 1.175 94 A CA 1.259 53.425 52.037 0.215 0.000 0.628 94 A CB -0.808 18.337 19.000 0.243 0.000 0.814 94 A HN 0.304 nan 8.150 nan 0.000 0.444 95 L N -0.077 121.084 121.223 -0.103 0.000 2.012 95 L HA -0.177 4.171 4.340 0.012 0.000 0.210 95 L C 2.331 179.174 176.870 -0.044 0.000 1.073 95 L CA 2.131 56.871 54.840 -0.167 0.000 0.748 95 L CB -1.391 40.573 42.059 -0.158 0.000 0.891 95 L HN 0.431 nan 8.230 nan 0.000 0.431 96 K N -0.593 119.806 120.400 -0.001 0.000 2.020 96 K HA -0.224 4.104 4.320 0.012 0.000 0.212 96 K C 1.994 178.669 176.600 0.125 0.000 1.050 96 K CA 1.404 57.732 56.287 0.068 0.000 0.929 96 K CB -0.016 32.518 32.500 0.058 0.000 0.714 96 K HN 0.154 nan 8.250 nan 0.000 0.443 97 E N 0.456 120.740 120.200 0.139 0.000 2.114 97 E HA -0.224 4.133 4.350 0.012 0.000 0.199 97 E C 1.958 178.611 176.600 0.088 0.000 1.008 97 E CA 1.116 57.597 56.400 0.134 0.000 0.810 97 E CB -0.093 29.775 29.700 0.280 0.000 0.739 97 E HN 0.224 nan 8.360 nan 0.000 0.456 98 R N -0.408 120.192 120.500 0.168 0.000 2.075 98 R HA -0.151 4.197 4.340 0.012 0.000 0.230 98 R C 2.315 178.712 176.300 0.162 0.000 1.140 98 R CA 1.584 57.801 56.100 0.195 0.000 0.928 98 R CB -0.790 29.530 30.300 0.034 0.000 0.834 98 R HN 0.384 nan 8.270 nan 0.000 0.429 99 W N 2.082 123.363 121.300 -0.031 0.000 2.280 99 W HA -0.364 4.302 4.660 0.010 0.000 0.332 99 W C 1.617 178.118 176.519 -0.030 0.000 1.300 99 W CA 2.228 59.556 57.345 -0.028 0.000 1.274 99 W CB -0.591 28.845 29.460 -0.040 0.000 1.141 99 W HN 0.336 nan 8.180 nan 0.000 0.474 100 N N 0.043 118.725 118.700 -0.030 0.000 2.011 100 N HA -0.247 4.501 4.740 0.012 0.000 0.199 100 N C 1.428 176.796 175.510 -0.236 0.000 1.047 100 N CA 1.784 54.734 53.050 -0.167 0.000 0.863 100 N CB -0.756 37.688 38.487 -0.072 0.000 1.056 100 N HN 0.210 nan 8.380 nan 0.000 0.427 101 R N 1.454 121.806 120.500 -0.246 0.000 2.346 101 R HA 0.052 4.399 4.340 0.012 0.000 0.225 101 R C 1.757 177.992 176.300 -0.109 0.000 0.987 101 R CA -0.017 55.914 56.100 -0.281 0.000 1.106 101 R CB -0.085 29.766 30.300 -0.747 0.000 1.090 101 R HN 0.431 nan 8.270 nan 0.000 0.502 102 R N 0.509 120.927 120.500 -0.138 0.000 2.200 102 R HA -0.090 4.258 4.340 0.012 0.000 0.234 102 R C 1.512 177.768 176.300 -0.074 0.000 1.127 102 R CA 1.052 57.108 56.100 -0.074 0.000 0.989 102 R CB -0.086 30.044 30.300 -0.284 0.000 0.869 102 R HN -0.143 nan 8.270 nan 0.000 0.459 103 K N 1.629 121.950 120.400 -0.131 0.000 2.211 103 K HA -0.012 4.316 4.320 0.012 0.000 0.203 103 K C -0.131 176.470 176.600 0.001 0.000 1.050 103 K CA 0.826 57.061 56.287 -0.086 0.000 0.945 103 K CB 0.033 32.466 32.500 -0.111 0.000 0.732 103 K HN 0.534 nan 8.250 nan 0.000 0.451 104 E N 2.101 122.337 120.200 0.061 0.000 2.129 104 E HA 0.042 4.399 4.350 0.012 0.000 0.283 104 E C -1.890 174.814 176.600 0.173 0.000 1.080 104 E CA -1.722 54.765 56.400 0.145 0.000 0.867 104 E CB 0.645 30.509 29.700 0.274 0.000 1.056 104 E HN -0.019 nan 8.360 nan 0.000 0.404 105 P HA -0.343 nan 4.420 nan 0.000 0.219 105 P C 1.154 178.515 177.300 0.101 0.000 1.151 105 P CA 1.803 64.954 63.100 0.085 0.000 0.850 105 P CB 0.205 31.936 31.700 0.050 0.000 0.784 106 A N -0.374 122.509 122.820 0.106 0.000 1.834 106 A HA -0.194 4.134 4.320 0.012 0.000 0.216 106 A C 2.119 179.731 177.584 0.046 0.000 1.203 106 A CA 1.821 53.871 52.037 0.021 0.000 0.621 106 A CB -1.790 17.170 19.000 -0.067 0.000 0.841 106 A HN 0.093 nan 8.150 nan 0.000 0.446 107 F N 0.634 120.676 119.950 0.154 0.000 2.202 107 F HA -0.190 4.346 4.527 0.014 0.000 0.301 107 F C 2.235 178.187 175.800 0.253 0.000 1.082 107 F CA 1.559 59.725 58.000 0.275 0.000 1.313 107 F CB -0.345 38.825 39.000 0.284 0.000 1.024 107 F HN 0.432 nan 8.300 nan 0.000 0.495 108 D N 0.677 121.267 120.400 0.316 0.000 2.158 108 D HA -0.224 4.423 4.640 0.012 0.000 0.197 108 D C 1.878 178.293 176.300 0.192 0.000 0.995 108 D CA 1.408 55.535 54.000 0.212 0.000 0.846 108 D CB 0.082 40.964 40.800 0.137 0.000 0.941 108 D HN 0.198 nan 8.370 nan 0.000 0.456 109 K N -0.055 120.456 120.400 0.185 0.000 2.062 109 K HA -0.043 4.285 4.320 0.012 0.000 0.205 109 K C 0.467 177.211 176.600 0.240 0.000 1.051 109 K CA -0.047 56.337 56.287 0.163 0.000 0.941 109 K CB -0.501 32.067 32.500 0.114 0.000 0.719 109 K HN 0.198 nan 8.250 nan 0.000 0.440 110 W N 1.456 122.792 121.300 0.060 0.000 2.579 110 W HA -0.032 4.635 4.660 0.011 0.000 0.335 110 W C -0.816 175.765 176.519 0.103 0.000 1.143 110 W CA 0.063 57.451 57.345 0.072 0.000 1.323 110 W CB 0.144 29.656 29.460 0.087 0.000 1.161 110 W HN -0.247 nan 8.180 nan 0.000 0.567 111 V N 9.185 129.272 119.914 0.288 0.000 2.462 111 V HA 0.217 4.344 4.120 0.012 0.000 0.288 111 V C -0.121 175.954 176.094 -0.031 0.000 1.020 111 V CA -0.936 61.366 62.300 0.003 0.000 0.857 111 V CB 0.959 32.843 31.823 0.102 0.000 1.013 111 V HN 0.284 nan 8.190 nan 0.000 0.431 112 I N 4.152 124.576 120.570 -0.243 0.000 2.365 112 I HA 0.602 4.779 4.170 0.012 0.000 0.291 112 I C 0.127 176.208 176.117 -0.059 0.000 1.004 112 I CA 0.076 61.294 61.300 -0.135 0.000 1.311 112 I CB 1.166 38.995 38.000 -0.285 0.000 1.401 112 I HN 0.547 nan 8.210 nan 0.000 0.491 113 E N 3.408 123.612 120.200 0.007 0.000 2.367 113 E HA 0.420 4.777 4.350 0.012 0.000 0.273 113 E C -1.242 175.365 176.600 0.012 0.000 0.903 113 E CA -0.802 55.603 56.400 0.009 0.000 0.764 113 E CB 1.909 31.632 29.700 0.039 0.000 1.252 113 E HN 0.529 nan 8.360 nan 0.000 0.446 114 E N 0.485 120.681 120.200 -0.006 0.000 2.374 114 E HA 0.651 5.008 4.350 0.012 0.000 0.260 114 E C -1.136 175.464 176.600 0.000 0.000 1.101 114 E CA -0.077 56.314 56.400 -0.015 0.000 0.907 114 E CB 1.272 30.953 29.700 -0.032 0.000 1.014 114 E HN 0.477 nan 8.360 nan 0.000 0.427 115 A N 2.546 125.358 122.820 -0.013 0.000 2.517 115 A HA 0.398 4.725 4.320 0.012 0.000 0.296 115 A C -1.757 175.800 177.584 -0.045 0.000 0.983 115 A CA -0.832 51.207 52.037 0.003 0.000 0.634 115 A CB 1.145 20.177 19.000 0.054 0.000 1.341 115 A HN 0.481 nan 8.150 nan 0.000 0.438 116 N N 0.195 118.876 118.700 -0.032 0.000 2.295 116 N HA 0.434 5.181 4.740 0.012 0.000 0.293 116 N C 0.501 176.043 175.510 0.053 0.000 1.040 116 N CA -0.736 52.243 53.050 -0.118 0.000 0.840 116 N CB 0.863 39.279 38.487 -0.117 0.000 1.468 116 N HN 0.607 nan 8.380 nan 0.000 0.478 117 W N 1.947 123.271 121.300 0.040 0.000 2.331 117 W HA -0.084 4.583 4.660 0.013 0.000 0.291 117 W C 1.410 177.958 176.519 0.049 0.000 1.214 117 W CA 0.039 57.421 57.345 0.062 0.000 1.228 117 W CB -0.759 28.772 29.460 0.118 0.000 1.135 117 W HN 0.456 nan 8.180 nan 0.000 0.537 118 L N 0.668 122.013 121.223 0.204 0.000 2.633 118 L HA -0.053 4.295 4.340 0.012 0.000 0.235 118 L C 1.213 178.135 176.870 0.086 0.000 1.163 118 L CA 1.955 56.869 54.840 0.124 0.000 0.859 118 L CB -1.000 41.092 42.059 0.055 0.000 0.973 118 L HN 0.102 nan 8.230 nan 0.000 0.451 119 T N -7.528 107.082 114.554 0.093 0.000 3.918 119 T HA 0.037 4.394 4.350 0.012 0.000 0.318 119 T C 1.105 175.850 174.700 0.076 0.000 0.885 119 T CA -0.285 61.854 62.100 0.066 0.000 0.947 119 T CB -0.692 68.198 68.868 0.036 0.000 1.170 119 T HN -0.091 nan 8.240 nan 0.000 0.612 120 L N 3.642 124.933 121.223 0.113 0.000 2.011 120 L HA -0.236 4.111 4.340 0.012 0.000 0.225 120 L C 2.443 179.361 176.870 0.080 0.000 1.084 120 L CA 2.976 57.884 54.840 0.113 0.000 0.791 120 L CB -0.642 41.500 42.059 0.138 0.000 0.898 120 L HN 0.618 nan 8.230 nan 0.000 0.440 121 D N -0.981 119.460 120.400 0.069 0.000 2.495 121 D HA -0.325 4.323 4.640 0.012 0.000 0.201 121 D C 1.818 178.154 176.300 0.060 0.000 1.041 121 D CA 2.045 56.081 54.000 0.060 0.000 0.890 121 D CB -0.690 40.139 40.800 0.049 0.000 1.089 121 D HN 0.178 nan 8.370 nan 0.000 0.471 122 K N 0.717 121.147 120.400 0.050 0.000 2.113 122 K HA -0.116 4.211 4.320 0.012 0.000 0.208 122 K C 1.773 178.401 176.600 0.047 0.000 1.047 122 K CA 1.429 57.742 56.287 0.044 0.000 0.928 122 K CB -0.659 31.862 32.500 0.034 0.000 0.716 122 K HN 0.436 nan 8.250 nan 0.000 0.446 123 D N -0.382 120.049 120.400 0.052 0.000 2.347 123 D HA -0.017 4.631 4.640 0.012 0.000 0.213 123 D C -0.236 176.107 176.300 0.071 0.000 0.985 123 D CA 0.340 54.372 54.000 0.052 0.000 0.879 123 D CB 0.527 41.355 40.800 0.046 0.000 0.919 123 D HN -0.123 nan 8.370 nan 0.000 0.526 124 V N 2.597 122.562 119.914 0.086 0.000 2.509 124 V HA 0.215 4.343 4.120 0.012 0.000 0.289 124 V C -2.592 173.588 176.094 0.144 0.000 1.026 124 V CA -1.397 60.975 62.300 0.119 0.000 0.872 124 V CB 2.504 34.394 31.823 0.112 0.000 1.017 124 V HN -0.119 nan 8.190 nan 0.000 0.436 125 P HA 0.427 nan 4.420 nan 0.000 0.283 125 P C -0.335 177.079 177.300 0.191 0.000 1.412 125 P CA -0.145 63.038 63.100 0.137 0.000 0.912 125 P CB 1.424 33.177 31.700 0.089 0.000 1.132 126 A N 3.783 126.762 122.820 0.265 0.000 2.798 126 A HA 0.502 4.829 4.320 0.012 0.000 0.316 126 A C 1.740 179.397 177.584 0.121 0.000 1.506 126 A CA 0.119 52.364 52.037 0.347 0.000 1.162 126 A CB -0.784 18.700 19.000 0.805 0.000 1.138 126 A HN 0.571 nan 8.150 nan 0.000 0.532 127 G N 1.382 110.191 108.800 0.015 0.000 2.878 127 G HA2 -0.332 3.636 3.960 0.012 0.000 0.267 127 G HA3 -0.332 3.636 3.960 0.012 0.000 0.267 127 G C 0.646 175.558 174.900 0.021 0.000 1.104 127 G CA 1.566 46.665 45.100 -0.002 0.000 0.746 127 G HN 0.630 nan 8.290 nan 0.000 0.696 128 D N 1.002 121.406 120.400 0.007 0.000 2.720 128 D HA 0.433 5.080 4.640 0.012 0.000 0.285 128 D C 1.054 177.400 176.300 0.077 0.000 1.359 128 D CA 0.757 54.779 54.000 0.036 0.000 0.818 128 D CB 0.442 41.252 40.800 0.015 0.000 1.108 128 D HN 0.747 nan 8.370 nan 0.000 0.474 129 G N 0.591 109.475 108.800 0.141 0.000 2.795 129 G HA2 -0.244 3.723 3.960 0.012 0.000 0.664 129 G HA3 -0.244 3.723 3.960 0.012 0.000 0.664 129 G C -0.581 174.517 174.900 0.330 0.000 1.381 129 G CA -0.799 44.485 45.100 0.307 0.000 0.853 129 G HN 0.105 nan 8.290 nan 0.000 0.545 130 F N -0.735 119.252 119.950 0.062 0.000 2.544 130 F HA 0.653 5.187 4.527 0.012 0.000 0.378 130 F C 1.440 177.279 175.800 0.065 0.000 1.112 130 F CA -0.603 57.436 58.000 0.066 0.000 1.115 130 F CB 0.526 39.568 39.000 0.069 0.000 1.436 130 F HN 0.397 nan 8.300 nan 0.000 0.496 131 D N -0.300 120.271 120.400 0.284 0.000 2.269 131 D HA 0.290 4.937 4.640 0.012 0.000 0.220 131 D C -0.099 176.284 176.300 0.138 0.000 0.962 131 D CA 0.967 55.073 54.000 0.176 0.000 0.884 131 D CB 0.129 41.025 40.800 0.160 0.000 1.023 131 D HN 0.362 nan 8.370 nan 0.000 0.484 132 A N 0.449 123.353 122.820 0.140 0.000 2.375 132 A HA 0.553 4.880 4.320 0.012 0.000 0.295 132 A C -1.107 176.498 177.584 0.035 0.000 1.066 132 A CA -0.496 51.572 52.037 0.052 0.000 0.722 132 A CB 1.602 20.593 19.000 -0.016 0.000 1.206 132 A HN -0.078 nan 8.150 nan 0.000 0.435 133 V N 5.240 125.155 119.914 0.002 0.000 2.294 133 V HA 0.308 4.436 4.120 0.012 0.000 0.272 133 V C 0.116 176.190 176.094 -0.033 0.000 1.027 133 V CA -0.200 62.069 62.300 -0.052 0.000 0.823 133 V CB 0.396 32.172 31.823 -0.079 0.000 1.030 133 V HN 0.757 nan 8.190 nan 0.000 0.457 134 I N 1.743 122.296 120.570 -0.027 0.000 2.428 134 I HA 0.561 4.739 4.170 0.012 0.000 0.296 134 I C 0.100 176.221 176.117 0.007 0.000 0.985 134 I CA -0.207 61.093 61.300 -0.001 0.000 1.260 134 I CB 1.441 39.444 38.000 0.004 0.000 1.389 134 I HN 0.542 nan 8.210 nan 0.000 0.484 135 C N 7.558 126.865 119.300 0.013 0.000 3.206 135 C HA 0.475 4.943 4.460 0.012 0.000 0.206 135 C C -0.228 174.787 174.990 0.041 0.000 1.836 135 C CA -0.447 58.574 59.018 0.005 0.000 1.382 135 C CB -0.957 26.717 27.740 -0.109 0.000 2.405 135 C HN 0.694 nan 8.230 nan 0.000 0.516 136 L N 1.473 122.704 121.223 0.013 0.000 2.418 136 L HA 0.641 4.988 4.340 0.012 0.000 0.265 136 L C 1.402 178.109 176.870 -0.272 0.000 1.143 136 L CA 1.570 56.319 54.840 -0.152 0.000 0.809 136 L CB 0.682 42.587 42.059 -0.256 0.000 1.124 136 L HN 0.714 nan 8.230 nan 0.000 0.456 137 G N 2.038 110.517 108.800 -0.535 0.000 2.143 137 G HA2 -0.233 3.734 3.960 0.012 0.000 0.175 137 G HA3 -0.233 3.734 3.960 0.012 0.000 0.175 137 G C 0.590 175.569 174.900 0.132 0.000 1.004 137 G CA 0.181 45.149 45.100 -0.221 0.000 0.671 137 G HN 0.757 nan 8.290 nan 0.000 0.512 138 N N -0.664 118.163 118.700 0.211 0.000 2.721 138 N HA -0.197 4.551 4.740 0.012 0.000 0.249 138 N C 1.353 177.031 175.510 0.279 0.000 1.072 138 N CA 1.602 54.834 53.050 0.303 0.000 0.710 138 N CB -1.211 37.507 38.487 0.384 0.000 0.993 138 N HN 0.636 nan 8.380 nan 0.000 0.547 139 S N -0.975 114.933 115.700 0.347 0.000 2.395 139 S HA 0.040 4.518 4.470 0.012 0.000 0.225 139 S C 1.312 176.358 174.600 0.744 0.000 1.027 139 S CA 0.580 59.125 58.200 0.574 0.000 0.965 139 S CB -0.165 63.414 63.200 0.633 0.000 0.812 139 S HN 0.497 nan 8.310 nan 0.000 0.482 140 F N 2.694 122.846 119.950 0.338 0.000 2.408 140 F HA 0.003 4.538 4.527 0.012 0.000 0.300 140 F C 2.105 178.112 175.800 0.345 0.000 1.090 140 F CA 0.457 58.597 58.000 0.234 0.000 1.427 140 F CB -0.319 38.654 39.000 -0.045 0.000 1.070 140 F HN 0.182 nan 8.300 nan 0.000 0.549 141 A N -0.526 122.464 122.820 0.284 0.000 1.930 141 A HA -0.189 4.138 4.320 0.012 0.000 0.217 141 A C 1.796 179.401 177.584 0.036 0.000 1.175 141 A CA 1.729 53.861 52.037 0.157 0.000 0.627 141 A CB -1.220 17.966 19.000 0.311 0.000 0.815 141 A HN 0.590 nan 8.150 nan 0.000 0.443 142 H N -1.362 117.796 119.070 0.147 0.000 2.431 142 H HA -0.094 4.470 4.556 0.013 0.000 0.297 142 H C 0.547 175.810 175.328 -0.107 0.000 1.115 142 H CA 0.593 56.595 56.048 -0.077 0.000 1.277 142 H CB -0.193 29.505 29.762 -0.106 0.000 1.372 142 H HN 0.344 nan 8.280 nan 0.000 0.516 143 L N 3.578 124.786 121.223 -0.025 0.000 2.678 143 L HA 0.081 4.429 4.340 0.012 0.000 0.276 143 L C -2.352 174.467 176.870 -0.085 0.000 1.142 143 L CA -2.241 52.515 54.840 -0.140 0.000 0.961 143 L CB -0.127 41.724 42.059 -0.346 0.000 1.291 143 L HN -0.046 nan 8.230 nan 0.000 0.476 144 P HA 0.085 nan 4.420 nan 0.000 0.278 144 P C -0.615 176.678 177.300 -0.012 0.000 1.238 144 P CA -0.395 62.716 63.100 0.019 0.000 0.794 144 P CB 0.550 32.264 31.700 0.024 0.000 0.955 145 D N 1.605 121.884 120.400 -0.202 0.000 2.801 145 D HA 0.040 4.688 4.640 0.012 0.000 0.232 145 D C 0.571 176.824 176.300 -0.079 0.000 1.128 145 D CA 0.262 54.035 54.000 -0.377 0.000 1.003 145 D CB -0.299 40.026 40.800 -0.792 0.000 1.110 145 D HN 0.092 nan 8.370 nan 0.000 0.477 146 S N 1.486 117.173 115.700 -0.022 0.000 2.392 146 S HA -0.190 4.287 4.470 0.012 0.000 0.225 146 S C 1.674 176.296 174.600 0.036 0.000 1.041 146 S CA 0.916 59.133 58.200 0.028 0.000 1.100 146 S CB -0.005 63.200 63.200 0.009 0.000 1.029 146 S HN 0.480 nan 8.310 nan 0.000 0.424 147 K N 1.018 121.419 120.400 0.001 0.000 2.589 147 K HA -0.042 4.286 4.320 0.012 0.000 0.195 147 K C 1.598 178.208 176.600 0.018 0.000 1.040 147 K CA 0.608 56.897 56.287 0.004 0.000 0.950 147 K CB -0.518 31.977 32.500 -0.010 0.000 0.781 147 K HN 0.565 nan 8.250 nan 0.000 0.486 148 G N 1.966 110.800 108.800 0.056 0.000 4.526 148 G HA2 -0.355 3.613 3.960 0.012 0.000 0.217 148 G HA3 -0.355 3.613 3.960 0.012 0.000 0.217 148 G C 0.138 175.068 174.900 0.051 0.000 1.428 148 G CA 0.379 45.553 45.100 0.122 0.000 0.928 148 G HN 0.549 nan 8.290 nan 0.000 0.639 149 D N 1.361 121.760 120.400 -0.002 0.000 2.346 149 D HA 0.304 4.951 4.640 0.012 0.000 0.249 149 D C 1.054 177.278 176.300 -0.127 0.000 1.308 149 D CA 0.280 54.263 54.000 -0.029 0.000 0.987 149 D CB -0.037 40.753 40.800 -0.016 0.000 1.114 149 D HN 0.560 nan 8.370 nan 0.000 0.529 150 Q N -0.532 119.190 119.800 -0.130 0.000 2.212 150 Q HA 0.066 4.414 4.340 0.012 0.000 0.213 150 Q C 1.519 177.447 176.000 -0.120 0.000 0.874 150 Q CA -0.088 55.567 55.803 -0.247 0.000 0.965 150 Q CB 0.051 28.714 28.738 -0.126 0.000 1.074 150 Q HN 0.565 nan 8.270 nan 0.000 0.473 151 S N 1.137 116.793 115.700 -0.073 0.000 2.359 151 S HA -0.258 4.219 4.470 0.012 0.000 0.223 151 S C 1.666 176.281 174.600 0.024 0.000 1.039 151 S CA 1.183 59.374 58.200 -0.014 0.000 1.042 151 S CB -0.191 63.003 63.200 -0.011 0.000 0.915 151 S HN 0.391 nan 8.310 nan 0.000 0.439 152 E N 1.198 121.405 120.200 0.011 0.000 2.033 152 E HA -0.241 4.117 4.350 0.012 0.000 0.199 152 E C 2.130 178.863 176.600 0.222 0.000 1.011 152 E CA 1.802 58.258 56.400 0.093 0.000 0.815 152 E CB -0.645 29.103 29.700 0.080 0.000 0.755 152 E HN 0.658 nan 8.360 nan 0.000 0.451 153 H N 0.527 119.628 119.070 0.051 0.000 2.431 153 H HA -0.098 4.465 4.556 0.012 0.000 0.297 153 H C 2.145 177.589 175.328 0.193 0.000 1.115 153 H CA 1.141 57.304 56.048 0.192 0.000 1.277 153 H CB -0.174 29.717 29.762 0.214 0.000 1.372 153 H HN 0.053 nan 8.280 nan 0.000 0.516 154 R N -0.072 120.553 120.500 0.208 0.000 2.082 154 R HA -0.101 4.247 4.340 0.012 0.000 0.228 154 R C 2.419 178.769 176.300 0.083 0.000 1.140 154 R CA 0.692 56.848 56.100 0.094 0.000 0.920 154 R CB -1.135 29.194 30.300 0.048 0.000 0.828 154 R HN 0.232 nan 8.270 nan 0.000 0.430 155 L N 1.020 122.297 121.223 0.090 0.000 2.010 155 L HA -0.259 4.088 4.340 0.012 0.000 0.219 155 L C 2.473 179.414 176.870 0.119 0.000 1.077 155 L CA 2.236 57.125 54.840 0.082 0.000 0.773 155 L CB -1.211 40.898 42.059 0.084 0.000 0.892 155 L HN 0.318 nan 8.230 nan 0.000 0.436 156 A N -0.977 121.970 122.820 0.212 0.000 1.848 156 A HA -0.273 4.054 4.320 0.012 0.000 0.217 156 A C 2.171 179.878 177.584 0.205 0.000 1.220 156 A CA 2.252 54.489 52.037 0.334 0.000 0.645 156 A CB -1.206 18.101 19.000 0.512 0.000 0.842 156 A HN 0.354 nan 8.150 nan 0.000 0.451 157 L N 0.289 121.597 121.223 0.141 0.000 1.990 157 L HA -0.231 4.116 4.340 0.012 0.000 0.213 157 L C 2.510 179.245 176.870 -0.226 0.000 1.072 157 L CA 2.588 57.303 54.840 -0.207 0.000 0.755 157 L CB -1.148 40.710 42.059 -0.336 0.000 0.889 157 L HN 0.662 nan 8.230 nan 0.000 0.432 158 K N -0.116 120.199 120.400 -0.142 0.000 2.052 158 K HA -0.276 4.051 4.320 0.012 0.000 0.215 158 K C 1.827 178.347 176.600 -0.133 0.000 1.053 158 K CA 2.482 58.680 56.287 -0.149 0.000 0.934 158 K CB -0.297 32.166 32.500 -0.063 0.000 0.717 158 K HN 0.486 nan 8.250 nan 0.000 0.450 159 N N 0.062 118.731 118.700 -0.052 0.000 2.142 159 N HA -0.119 4.629 4.740 0.012 0.000 0.186 159 N C 1.980 177.452 175.510 -0.063 0.000 1.023 159 N CA 1.321 54.358 53.050 -0.022 0.000 0.852 159 N CB -0.119 38.401 38.487 0.054 0.000 0.998 159 N HN 0.140 nan 8.380 nan 0.000 0.424 160 I N 1.252 121.756 120.570 -0.109 0.000 2.163 160 I HA -0.285 3.892 4.170 0.012 0.000 0.243 160 I C 2.379 178.385 176.117 -0.185 0.000 1.085 160 I CA 1.010 62.212 61.300 -0.163 0.000 1.347 160 I CB -0.351 37.493 38.000 -0.259 0.000 1.044 160 I HN 0.144 nan 8.210 nan 0.000 0.408 161 A N -0.455 122.174 122.820 -0.318 0.000 1.883 161 A HA -0.297 4.031 4.320 0.012 0.000 0.217 161 A C 2.485 180.004 177.584 -0.108 0.000 1.186 161 A CA 2.256 54.057 52.037 -0.392 0.000 0.624 161 A CB -1.235 17.122 19.000 -1.072 0.000 0.822 161 A HN 0.432 nan 8.150 nan 0.000 0.444 162 S N -0.807 114.830 115.700 -0.105 0.000 2.428 162 S HA -0.206 4.271 4.470 0.012 0.000 0.240 162 S C 1.758 176.381 174.600 0.039 0.000 1.036 162 S CA 1.839 60.033 58.200 -0.010 0.000 1.009 162 S CB -0.522 62.673 63.200 -0.009 0.000 0.803 162 S HN 0.449 nan 8.310 nan 0.000 0.486 163 M N 1.504 121.102 119.600 -0.003 0.000 2.659 163 M HA 0.130 4.618 4.480 0.012 0.000 0.243 163 M C -0.164 176.174 176.300 0.064 0.000 1.111 163 M CA 0.400 55.687 55.300 -0.021 0.000 1.070 163 M CB -0.361 32.111 32.600 -0.213 0.000 1.525 163 M HN 0.099 nan 8.290 nan 0.000 0.517 164 V N 2.323 122.307 119.914 0.117 0.000 2.328 164 V HA 0.268 4.395 4.120 0.012 0.000 0.278 164 V C 0.585 176.782 176.094 0.172 0.000 1.021 164 V CA -1.033 61.368 62.300 0.167 0.000 0.838 164 V CB 0.975 32.925 31.823 0.211 0.000 0.999 164 V HN 0.402 nan 8.190 nan 0.000 0.447 165 R N 5.190 125.797 120.500 0.178 0.000 2.570 165 R HA 0.180 4.527 4.340 0.012 0.000 0.277 165 R C -2.577 173.786 176.300 0.106 0.000 1.039 165 R CA -1.183 54.998 56.100 0.135 0.000 1.065 165 R CB 0.156 30.529 30.300 0.122 0.000 0.964 165 R HN 0.351 nan 8.270 nan 0.000 0.428 166 P HA -0.086 nan 4.420 nan 0.000 0.259 166 P C 0.121 177.455 177.300 0.056 0.000 1.155 166 P CA 1.871 65.012 63.100 0.069 0.000 0.759 166 P CB 0.284 32.018 31.700 0.056 0.000 0.753 167 G N 2.062 110.888 108.800 0.043 0.000 2.204 167 G HA2 0.018 3.986 3.960 0.012 0.000 0.244 167 G HA3 0.018 3.986 3.960 0.012 0.000 0.244 167 G C 0.262 175.194 174.900 0.054 0.000 1.062 167 G CA -0.418 44.705 45.100 0.038 0.000 0.798 167 G HN 0.883 nan 8.290 nan 0.000 0.496 168 G N -0.944 107.885 108.800 0.048 0.000 2.617 168 G HA2 0.749 4.717 3.960 0.012 0.000 0.306 168 G HA3 0.749 4.717 3.960 0.012 0.000 0.306 168 G C -0.415 174.493 174.900 0.014 0.000 1.360 168 G CA -0.906 44.229 45.100 0.059 0.000 0.983 168 G HN 0.383 nan 8.290 nan 0.000 0.496 169 L N 0.687 121.908 121.223 -0.003 0.000 2.456 169 L HA 0.752 5.099 4.340 0.012 0.000 0.257 169 L C 0.061 176.921 176.870 -0.016 0.000 1.162 169 L CA -0.704 54.101 54.840 -0.059 0.000 0.808 169 L CB 1.402 43.382 42.059 -0.133 0.000 1.136 169 L HN 0.545 nan 8.230 nan 0.000 0.466 170 L N 0.826 122.036 121.223 -0.021 0.000 2.506 170 L HA 0.621 4.968 4.340 0.012 0.000 0.257 170 L C -1.363 175.527 176.870 0.033 0.000 0.964 170 L CA -0.320 54.539 54.840 0.031 0.000 0.836 170 L CB 2.224 44.366 42.059 0.137 0.000 1.384 170 L HN 0.142 nan 8.230 nan 0.000 0.410 171 V N 5.818 125.764 119.914 0.054 0.000 2.384 171 V HA 0.404 4.532 4.120 0.012 0.000 0.257 171 V C 0.265 176.432 176.094 0.122 0.000 0.969 171 V CA -0.196 62.179 62.300 0.125 0.000 0.910 171 V CB 0.663 32.596 31.823 0.182 0.000 1.150 171 V HN 0.749 nan 8.190 nan 0.000 0.481 172 I N 3.094 123.721 120.570 0.094 0.000 2.886 172 I HA 0.496 4.674 4.170 0.012 0.000 0.299 172 I C -0.290 175.881 176.117 0.090 0.000 1.044 172 I CA 0.416 61.745 61.300 0.049 0.000 1.310 172 I CB 1.200 39.205 38.000 0.009 0.000 1.441 172 I HN 0.761 nan 8.210 nan 0.000 0.578 173 D N 4.065 124.489 120.400 0.040 0.000 2.654 173 D HA 0.315 4.963 4.640 0.012 0.000 0.231 173 D C -1.688 174.637 176.300 0.042 0.000 1.239 173 D CA -0.501 53.526 54.000 0.046 0.000 0.790 173 D CB 1.534 42.498 40.800 0.274 0.000 1.480 173 D HN 0.755 nan 8.370 nan 0.000 0.442 174 H N -1.121 118.021 119.070 0.120 0.000 2.996 174 H HA 0.461 5.024 4.556 0.012 0.000 0.368 174 H C -1.007 174.481 175.328 0.266 0.000 1.185 174 H CA -1.075 55.075 56.048 0.170 0.000 1.160 174 H CB 2.237 31.967 29.762 -0.053 0.000 1.820 174 H HN 0.261 nan 8.280 nan 0.000 0.547 175 K N 1.624 122.263 120.400 0.397 0.000 2.436 175 K HA -0.062 4.265 4.320 0.012 0.000 0.275 175 K C 0.266 176.672 176.600 -0.324 0.000 0.999 175 K CA -0.071 56.088 56.287 -0.213 0.000 0.980 175 K CB 0.343 32.464 32.500 -0.633 0.000 0.919 175 K HN 0.707 nan 8.250 nan 0.000 0.484 176 N N 3.657 122.109 118.700 -0.413 0.000 2.484 176 N HA -0.088 4.660 4.740 0.012 0.000 0.295 176 N C -0.131 175.245 175.510 -0.223 0.000 1.240 176 N CA -0.016 52.930 53.050 -0.174 0.000 1.085 176 N CB 0.177 38.419 38.487 -0.409 0.000 1.465 176 N HN 0.520 nan 8.380 nan 0.000 0.496 177 Y N 1.567 121.864 120.300 -0.005 0.000 2.457 177 Y HA -0.059 4.498 4.550 0.012 0.000 0.292 177 Y C 1.500 177.391 175.900 -0.016 0.000 1.125 177 Y CA 0.488 58.555 58.100 -0.054 0.000 1.254 177 Y CB 0.132 38.522 38.460 -0.118 0.000 1.012 177 Y HN 0.536 nan 8.280 nan 0.000 0.555 178 D N -0.869 119.623 120.400 0.154 0.000 2.087 178 D HA -0.267 4.381 4.640 0.012 0.000 0.192 178 D C 1.819 178.181 176.300 0.104 0.000 0.993 178 D CA 1.779 55.853 54.000 0.124 0.000 0.828 178 D CB -0.458 40.435 40.800 0.156 0.000 0.968 178 D HN 0.390 nan 8.370 nan 0.000 0.448 179 Y N 0.746 121.038 120.300 -0.014 0.000 2.263 179 Y HA -0.052 4.505 4.550 0.012 0.000 0.292 179 Y C 1.938 177.782 175.900 -0.093 0.000 1.130 179 Y CA 1.048 59.110 58.100 -0.063 0.000 1.179 179 Y CB -0.064 38.329 38.460 -0.111 0.000 0.998 179 Y HN -0.028 nan 8.280 nan 0.000 0.532 180 I N -0.403 120.137 120.570 -0.050 0.000 2.286 180 I HA -0.278 3.900 4.170 0.012 0.000 0.248 180 I C 1.631 177.668 176.117 -0.133 0.000 1.115 180 I CA 0.945 62.157 61.300 -0.147 0.000 1.392 180 I CB -0.316 37.568 38.000 -0.194 0.000 1.065 180 I HN 0.263 nan 8.210 nan 0.000 0.418 181 L N 0.323 121.510 121.223 -0.059 0.000 2.551 181 L HA -0.084 4.263 4.340 0.012 0.000 0.228 181 L C 2.507 179.319 176.870 -0.098 0.000 1.153 181 L CA 1.453 56.264 54.840 -0.047 0.000 0.851 181 L CB -0.934 41.121 42.059 -0.007 0.000 0.959 181 L HN 0.233 nan 8.230 nan 0.000 0.451 182 S N -3.189 112.405 115.700 -0.176 0.000 2.483 182 S HA -0.047 4.430 4.470 0.012 0.000 0.221 182 S C 1.762 176.212 174.600 -0.251 0.000 1.030 182 S CA 0.842 58.923 58.200 -0.199 0.000 0.925 182 S CB 0.061 63.125 63.200 -0.228 0.000 0.795 182 S HN 0.280 nan 8.310 nan 0.000 0.511 183 T N 0.646 114.993 114.554 -0.344 0.000 3.086 183 T HA 0.348 4.706 4.350 0.012 0.000 0.250 183 T C 1.182 175.776 174.700 -0.177 0.000 1.074 183 T CA 0.661 62.581 62.100 -0.299 0.000 0.988 183 T CB -0.606 68.013 68.868 -0.416 0.000 0.988 183 T HN 0.807 nan 8.240 nan 0.000 0.530 184 G N 0.966 109.678 108.800 -0.146 0.000 2.380 184 G HA2 -0.268 3.699 3.960 0.012 0.000 0.298 184 G HA3 -0.268 3.699 3.960 0.012 0.000 0.298 184 G C 0.263 175.114 174.900 -0.081 0.000 0.989 184 G CA 0.525 45.571 45.100 -0.091 0.000 0.836 184 G HN 0.613 nan 8.290 nan 0.000 0.511 185 C N -0.780 118.459 119.300 -0.100 0.000 2.985 185 C HA 0.753 5.220 4.460 0.012 0.000 0.332 185 C C 0.345 175.276 174.990 -0.098 0.000 1.164 185 C CA -0.198 58.767 59.018 -0.087 0.000 1.347 185 C CB 1.540 29.233 27.740 -0.078 0.000 1.764 185 C HN 1.220 nan 8.230 nan 0.000 0.489 186 A N 4.524 127.285 122.820 -0.099 0.000 2.279 186 A HA 0.660 4.987 4.320 0.012 0.000 0.306 186 A C -2.640 174.889 177.584 -0.092 0.000 1.300 186 A CA -0.945 51.020 52.037 -0.120 0.000 0.925 186 A CB -0.117 18.802 19.000 -0.134 0.000 1.152 186 A HN 0.639 nan 8.150 nan 0.000 0.544 187 P HA 0.262 nan 4.420 nan 0.000 0.274 187 P C -2.156 175.120 177.300 -0.040 0.000 1.291 187 P CA -0.536 62.530 63.100 -0.057 0.000 0.815 187 P CB 0.428 32.094 31.700 -0.057 0.000 0.897 188 P HA 0.444 nan 4.420 nan 0.000 0.301 188 P C 0.700 178.036 177.300 0.060 0.000 1.309 188 P CA -0.197 62.939 63.100 0.059 0.000 0.782 188 P CB 0.950 32.704 31.700 0.090 0.000 1.282 189 G N -0.184 108.672 108.800 0.093 0.000 4.677 189 G HA2 -0.204 3.763 3.960 0.012 0.000 0.215 189 G HA3 -0.204 3.763 3.960 0.012 0.000 0.215 189 G C -0.020 174.933 174.900 0.089 0.000 1.506 189 G CA 0.461 45.609 45.100 0.080 0.000 1.016 189 G HN 0.888 nan 8.290 nan 0.000 0.653 190 K N 1.392 121.836 120.400 0.073 0.000 2.156 190 K HA 0.616 4.943 4.320 0.012 0.000 0.271 190 K C -0.449 176.224 176.600 0.121 0.000 0.995 190 K CA -0.030 56.306 56.287 0.082 0.000 0.890 190 K CB 1.003 33.531 32.500 0.046 0.000 1.073 190 K HN 0.788 nan 8.250 nan 0.000 0.454 191 N N 5.345 124.140 118.700 0.159 0.000 2.594 191 N HA 0.081 4.828 4.740 0.012 0.000 0.280 191 N C 0.731 176.288 175.510 0.079 0.000 1.156 191 N CA -0.748 52.437 53.050 0.225 0.000 0.831 191 N CB 0.776 39.437 38.487 0.291 0.000 1.379 191 N HN 0.795 nan 8.380 nan 0.000 0.536 192 I N 0.953 121.513 120.570 -0.016 0.000 2.450 192 I HA -0.354 3.824 4.170 0.012 0.000 0.260 192 I C 0.409 176.459 176.117 -0.111 0.000 1.145 192 I CA 1.450 62.723 61.300 -0.045 0.000 1.413 192 I CB -0.364 37.574 38.000 -0.103 0.000 1.090 192 I HN 0.611 nan 8.210 nan 0.000 0.445 193 Y N 0.597 120.668 120.300 -0.382 0.000 2.256 193 Y HA -0.195 4.363 4.550 0.012 0.000 0.288 193 Y C 0.584 175.645 175.900 -1.398 0.000 1.155 193 Y CA 1.411 58.789 58.100 -1.203 0.000 1.203 193 Y CB 0.003 37.856 38.460 -1.013 0.000 0.980 193 Y HN 0.368 nan 8.280 nan 0.000 0.530 194 Y N -3.099 117.247 120.300 0.075 0.000 2.965 194 Y HA 0.383 4.941 4.550 0.014 0.000 0.341 194 Y C -1.051 174.907 175.900 0.097 0.000 1.443 194 Y CA -1.894 56.279 58.100 0.121 0.000 1.101 194 Y CB 0.813 39.337 38.460 0.106 0.000 1.969 194 Y HN -0.534 nan 8.280 nan 0.000 0.419 195 K N 1.355 121.927 120.400 0.287 0.000 2.723 195 K HA 0.449 4.777 4.320 0.012 0.000 0.229 195 K C -0.723 175.951 176.600 0.124 0.000 1.022 195 K CA -0.260 56.129 56.287 0.171 0.000 1.045 195 K CB 1.259 33.838 32.500 0.132 0.000 1.227 195 K HN 0.689 nan 8.250 nan 0.000 0.516 196 S N 0.849 116.608 115.700 0.098 0.000 2.562 196 S HA 0.268 4.746 4.470 0.012 0.000 0.256 196 S C -0.096 174.530 174.600 0.043 0.000 1.248 196 S CA -0.113 58.116 58.200 0.047 0.000 0.988 196 S CB 0.479 63.694 63.200 0.024 0.000 1.035 196 S HN 0.427 nan 8.310 nan 0.000 0.548 197 D N -0.271 120.143 120.400 0.023 0.000 2.992 197 D HA 0.405 5.052 4.640 0.012 0.000 0.372 197 D C -1.636 174.668 176.300 0.007 0.000 1.374 197 D CA -0.174 53.837 54.000 0.019 0.000 0.769 197 D CB 0.393 41.201 40.800 0.013 0.000 1.215 197 D HN 0.119 nan 8.370 nan 0.000 0.473 198 L N 1.468 122.700 121.223 0.015 0.000 2.372 198 L HA 0.399 4.746 4.340 0.012 0.000 0.273 198 L C 0.042 176.926 176.870 0.024 0.000 0.989 198 L CA -0.584 54.260 54.840 0.008 0.000 0.841 198 L CB 1.253 43.320 42.059 0.013 0.000 1.225 198 L HN -0.051 nan 8.230 nan 0.000 0.414 199 T N 3.263 117.821 114.554 0.006 0.000 2.779 199 T HA 0.446 4.804 4.350 0.012 0.000 0.296 199 T C 0.245 174.967 174.700 0.036 0.000 0.938 199 T CA -0.381 61.733 62.100 0.024 0.000 1.119 199 T CB 0.522 69.398 68.868 0.013 0.000 0.891 199 T HN 0.347 nan 8.240 nan 0.000 0.526 200 K N 2.004 122.447 120.400 0.071 0.000 2.281 200 K HA 0.625 4.953 4.320 0.012 0.000 0.242 200 K C -0.958 175.694 176.600 0.086 0.000 0.971 200 K CA -1.068 55.275 56.287 0.093 0.000 0.834 200 K CB 1.484 34.075 32.500 0.152 0.000 1.181 200 K HN 0.383 nan 8.250 nan 0.000 0.435 201 D N 1.346 121.792 120.400 0.077 0.000 2.505 201 D HA 0.473 5.120 4.640 0.012 0.000 0.249 201 D C -1.141 175.153 176.300 -0.010 0.000 1.082 201 D CA -0.433 53.593 54.000 0.044 0.000 0.839 201 D CB 0.879 41.717 40.800 0.064 0.000 1.317 201 D HN 0.414 nan 8.370 nan 0.000 0.497 202 I N 1.614 122.154 120.570 -0.050 0.000 2.785 202 I HA 0.388 4.565 4.170 0.012 0.000 0.302 202 I C -0.303 175.739 176.117 -0.126 0.000 1.069 202 I CA -0.717 60.496 61.300 -0.145 0.000 1.045 202 I CB 2.632 40.515 38.000 -0.195 0.000 1.236 202 I HN 0.208 nan 8.210 nan 0.000 0.429 203 T N 2.228 116.687 114.554 -0.159 0.000 2.991 203 T HA 0.243 4.600 4.350 0.012 0.000 0.347 203 T C -0.384 174.252 174.700 -0.108 0.000 1.122 203 T CA -0.501 61.535 62.100 -0.106 0.000 1.062 203 T CB 0.717 69.538 68.868 -0.079 0.000 1.043 203 T HN 0.491 nan 8.240 nan 0.000 0.491 204 T N 3.390 117.891 114.554 -0.089 0.000 2.738 204 T HA 0.306 4.663 4.350 0.012 0.000 0.294 204 T C 0.369 175.048 174.700 -0.036 0.000 0.914 204 T CA -0.614 61.447 62.100 -0.066 0.000 1.052 204 T CB 0.081 68.909 68.868 -0.066 0.000 0.897 204 T HN 0.474 nan 8.240 nan 0.000 0.522 205 S N 3.081 118.772 115.700 -0.015 0.000 2.532 205 S HA 0.476 4.954 4.470 0.012 0.000 0.318 205 S C 0.288 174.898 174.600 0.017 0.000 1.083 205 S CA -0.925 57.274 58.200 -0.002 0.000 1.131 205 S CB 0.640 63.842 63.200 0.003 0.000 0.973 205 S HN 0.452 nan 8.310 nan 0.000 0.468 206 V N 3.512 123.432 119.914 0.010 0.000 2.904 206 V HA 0.529 4.657 4.120 0.012 0.000 0.305 206 V C -0.101 176.005 176.094 0.021 0.000 1.067 206 V CA -0.791 61.519 62.300 0.017 0.000 1.044 206 V CB 1.432 33.257 31.823 0.003 0.000 1.050 206 V HN 0.733 nan 8.190 nan 0.000 0.475 207 L N 2.328 123.570 121.223 0.032 0.000 2.401 207 L HA 0.768 5.115 4.340 0.012 0.000 0.266 207 L C -0.332 176.566 176.870 0.048 0.000 0.991 207 L CA 0.120 54.985 54.840 0.042 0.000 0.818 207 L CB 2.310 44.410 42.059 0.068 0.000 1.321 207 L HN 0.762 nan 8.230 nan 0.000 0.413 208 T N 3.626 118.200 114.554 0.033 0.000 2.930 208 T HA 0.384 4.741 4.350 0.012 0.000 0.313 208 T C -0.984 173.727 174.700 0.018 0.000 1.019 208 T CA -0.336 61.784 62.100 0.034 0.000 1.004 208 T CB 1.321 70.197 68.868 0.014 0.000 0.987 208 T HN 0.397 nan 8.240 nan 0.000 0.456 209 V N 5.247 125.177 119.914 0.027 0.000 2.348 209 V HA 0.305 4.432 4.120 0.012 0.000 0.270 209 V C 0.248 176.343 176.094 0.002 0.000 1.037 209 V CA -0.305 61.973 62.300 -0.037 0.000 0.872 209 V CB 0.209 31.917 31.823 -0.192 0.000 1.002 209 V HN 0.971 nan 8.190 nan 0.000 0.464 210 N N 5.824 124.519 118.700 -0.008 0.000 2.727 210 N HA -0.223 4.525 4.740 0.012 0.000 0.249 210 N C 0.893 176.412 175.510 0.016 0.000 1.048 210 N CA 1.314 54.366 53.050 0.003 0.000 0.714 210 N CB -1.237 37.252 38.487 0.003 0.000 0.959 210 N HN 1.013 nan 8.380 nan 0.000 0.544 211 N N -1.873 116.836 118.700 0.016 0.000 2.980 211 N HA -0.230 4.517 4.740 0.012 0.000 0.219 211 N C -0.327 175.199 175.510 0.027 0.000 0.883 211 N CA 1.493 54.554 53.050 0.017 0.000 1.018 211 N CB -0.460 38.036 38.487 0.014 0.000 1.041 211 N HN 0.639 nan 8.380 nan 0.000 0.592 212 K N 1.560 121.990 120.400 0.049 0.000 2.263 212 K HA 0.505 4.833 4.320 0.012 0.000 0.272 212 K C -0.163 176.481 176.600 0.073 0.000 1.033 212 K CA 0.097 56.423 56.287 0.065 0.000 0.884 212 K CB 1.014 33.578 32.500 0.106 0.000 1.107 212 K HN 0.173 nan 8.250 nan 0.000 0.460 213 A N 4.466 127.291 122.820 0.007 0.000 2.512 213 A HA -0.051 4.277 4.320 0.012 0.000 0.278 213 A C 0.412 177.960 177.584 -0.059 0.000 1.128 213 A CA 0.282 52.298 52.037 -0.035 0.000 0.818 213 A CB -0.446 18.493 19.000 -0.101 0.000 1.044 213 A HN 0.991 nan 8.150 nan 0.000 0.526 214 H N 2.490 121.535 119.070 -0.042 0.000 2.287 214 H HA 0.355 4.918 4.556 0.012 0.000 0.309 214 H C 0.894 176.256 175.328 0.058 0.000 1.059 214 H CA 1.880 57.959 56.048 0.052 0.000 1.357 214 H CB 0.116 29.925 29.762 0.078 0.000 1.409 214 H HN 0.673 nan 8.280 nan 0.000 0.515 215 M N -0.545 119.145 119.600 0.149 0.000 2.796 215 M HA 0.461 4.948 4.480 0.012 0.000 0.303 215 M C -1.535 174.793 176.300 0.046 0.000 1.240 215 M CA -0.912 54.449 55.300 0.102 0.000 0.831 215 M CB 2.657 35.353 32.600 0.160 0.000 1.750 215 M HN -0.106 nan 8.290 nan 0.000 0.484 216 V N 1.310 121.276 119.914 0.086 0.000 2.757 216 V HA 0.206 4.333 4.120 0.012 0.000 0.262 216 V C -1.101 175.109 176.094 0.193 0.000 0.971 216 V CA -0.727 61.639 62.300 0.109 0.000 0.906 216 V CB 1.481 33.368 31.823 0.107 0.000 1.056 216 V HN 0.906 nan 8.190 nan 0.000 0.489 217 T N 5.652 120.288 114.554 0.135 0.000 2.739 217 T HA 0.542 4.899 4.350 0.012 0.000 0.298 217 T C -0.275 174.481 174.700 0.094 0.000 0.929 217 T CA -0.289 61.896 62.100 0.141 0.000 1.014 217 T CB 0.795 69.718 68.868 0.091 0.000 0.914 217 T HN 0.139 nan 8.240 nan 0.000 0.509 218 L N 3.812 125.114 121.223 0.131 0.000 2.289 218 L HA 0.378 4.726 4.340 0.012 0.000 0.285 218 L C 0.293 177.030 176.870 -0.222 0.000 1.049 218 L CA -0.188 54.593 54.840 -0.098 0.000 0.804 218 L CB 1.037 42.993 42.059 -0.171 0.000 1.195 218 L HN 0.566 nan 8.230 nan 0.000 0.428 219 D N 3.448 123.671 120.400 -0.294 0.000 2.392 219 D HA 0.270 4.917 4.640 0.012 0.000 0.228 219 D C -0.771 175.304 176.300 -0.375 0.000 1.074 219 D CA -0.112 53.754 54.000 -0.223 0.000 0.838 219 D CB 0.995 41.735 40.800 -0.101 0.000 1.067 219 D HN 0.227 nan 8.370 nan 0.000 0.511 220 Y N 0.286 120.392 120.300 -0.324 0.000 2.403 220 Y HA 0.428 4.985 4.550 0.012 0.000 0.323 220 Y C 1.000 176.621 175.900 -0.466 0.000 1.226 220 Y CA -0.669 57.152 58.100 -0.465 0.000 1.235 220 Y CB 1.469 39.429 38.460 -0.833 0.000 1.248 220 Y HN 0.009 nan 8.280 nan 0.000 0.489 221 T N 1.651 116.147 114.554 -0.098 0.000 3.176 221 T HA 0.308 4.665 4.350 0.012 0.000 0.337 221 T C -1.089 173.636 174.700 0.042 0.000 0.957 221 T CA -0.561 61.529 62.100 -0.016 0.000 1.092 221 T CB 0.219 69.126 68.868 0.065 0.000 1.018 221 T HN 0.326 nan 8.240 nan 0.000 0.473 222 V N 3.703 123.632 119.914 0.024 0.000 2.498 222 V HA 0.301 4.429 4.120 0.012 0.000 0.279 222 V C 0.627 176.675 176.094 -0.076 0.000 1.048 222 V CA -0.554 61.764 62.300 0.030 0.000 0.967 222 V CB 1.513 33.402 31.823 0.109 0.000 0.988 222 V HN 0.699 nan 8.190 nan 0.000 0.473 223 Q N 2.930 122.611 119.800 -0.197 0.000 2.288 223 Q HA 0.270 4.617 4.340 0.012 0.000 0.258 223 Q C -0.635 175.170 176.000 -0.325 0.000 0.957 223 Q CA -0.148 55.338 55.803 -0.528 0.000 0.919 223 Q CB 1.690 30.098 28.738 -0.549 0.000 1.185 223 Q HN 0.662 nan 8.270 nan 0.000 0.408 224 V N 7.157 126.872 119.914 -0.331 0.000 2.368 224 V HA 0.202 4.329 4.120 0.012 0.000 0.266 224 V C -1.990 174.015 176.094 -0.149 0.000 1.045 224 V CA -1.771 60.430 62.300 -0.164 0.000 0.899 224 V CB 1.281 33.049 31.823 -0.093 0.000 1.006 224 V HN 0.709 nan 8.190 nan 0.000 0.470 225 P HA -0.051 nan 4.420 nan 0.000 0.220 225 P C 0.566 177.840 177.300 -0.043 0.000 1.142 225 P CA 1.638 64.697 63.100 -0.067 0.000 0.801 225 P CB -0.002 31.673 31.700 -0.042 0.000 0.764 226 G N -1.842 106.935 108.800 -0.038 0.000 2.618 226 G HA2 0.516 4.484 3.960 0.012 0.000 0.289 226 G HA3 0.516 4.484 3.960 0.012 0.000 0.289 226 G C -0.082 174.816 174.900 -0.003 0.000 1.493 226 G CA 0.303 45.396 45.100 -0.012 0.000 1.133 226 G HN 0.087 nan 8.290 nan 0.000 0.578 227 A N 1.114 123.941 122.820 0.012 0.000 2.726 227 A HA 0.616 4.944 4.320 0.012 0.000 0.192 227 A C 1.372 178.992 177.584 0.061 0.000 1.412 227 A CA 1.204 53.261 52.037 0.034 0.000 1.073 227 A CB -0.302 18.717 19.000 0.031 0.000 1.331 227 A HN 1.278 nan 8.150 nan 0.000 0.537 228 G N 0.176 109.017 108.800 0.068 0.000 2.913 228 G HA2 0.293 4.261 3.960 0.012 0.000 0.145 228 G HA3 0.293 4.261 3.960 0.012 0.000 0.145 228 G C 0.910 175.842 174.900 0.053 0.000 1.801 228 G CA 0.888 46.035 45.100 0.080 0.000 1.033 228 G HN 0.375 nan 8.290 nan 0.000 0.495 229 R N -2.114 118.413 120.500 0.045 0.000 3.255 229 R HA 0.168 4.516 4.340 0.012 0.000 0.151 229 R C -0.086 176.231 176.300 0.028 0.000 1.600 229 R CA -0.143 55.977 56.100 0.033 0.000 1.255 229 R CB 0.145 30.463 30.300 0.030 0.000 1.317 229 R HN 0.292 nan 8.270 nan 0.000 0.467 230 D N 0.356 120.772 120.400 0.028 0.000 2.845 230 D HA 0.262 4.910 4.640 0.012 0.000 0.235 230 D C 0.226 176.541 176.300 0.025 0.000 1.158 230 D CA 0.984 54.998 54.000 0.023 0.000 0.990 230 D CB 0.562 41.374 40.800 0.021 0.000 1.094 230 D HN 0.674 nan 8.370 nan 0.000 0.486 231 G N 0.956 109.771 108.800 0.025 0.000 2.299 231 G HA2 -0.281 3.686 3.960 0.012 0.000 0.237 231 G HA3 -0.281 3.686 3.960 0.012 0.000 0.237 231 G C 0.819 175.738 174.900 0.031 0.000 1.027 231 G CA -0.006 45.108 45.100 0.024 0.000 0.619 231 G HN 0.779 nan 8.290 nan 0.000 0.513 232 A N 1.877 124.722 122.820 0.042 0.000 2.639 232 A HA 0.458 4.785 4.320 0.012 0.000 0.229 232 A C -1.028 176.593 177.584 0.061 0.000 1.062 232 A CA 1.333 53.408 52.037 0.064 0.000 0.761 232 A CB -0.031 19.014 19.000 0.075 0.000 0.988 232 A HN 0.542 nan 8.150 nan 0.000 0.510 233 P HA 0.577 nan 4.420 nan 0.000 0.288 233 P C 0.098 177.441 177.300 0.070 0.000 1.297 233 P CA -0.115 62.993 63.100 0.014 0.000 0.864 233 P CB 1.469 33.119 31.700 -0.085 0.000 1.237 234 G N -0.933 107.845 108.800 -0.036 0.000 2.583 234 G HA2 0.649 4.617 3.960 0.012 0.000 0.312 234 G HA3 0.649 4.617 3.960 0.012 0.000 0.312 234 G C -1.623 173.222 174.900 -0.091 0.000 1.275 234 G CA -0.631 44.513 45.100 0.074 0.000 1.022 234 G HN 0.312 nan 8.290 nan 0.000 0.501 235 F N 0.057 120.024 119.950 0.028 0.000 3.050 235 F HA 0.383 4.916 4.527 0.010 0.000 0.382 235 F C 0.321 176.142 175.800 0.035 0.000 1.246 235 F CA -0.630 57.387 58.000 0.028 0.000 1.217 235 F CB 1.760 40.771 39.000 0.018 0.000 1.795 235 F HN 0.281 nan 8.300 nan 0.000 0.622 236 S N 2.622 118.402 115.700 0.133 0.000 2.462 236 S HA 0.597 5.074 4.470 0.012 0.000 0.294 236 S C -0.174 174.511 174.600 0.141 0.000 1.144 236 S CA -0.653 57.627 58.200 0.133 0.000 1.088 236 S CB 1.151 64.420 63.200 0.115 0.000 1.009 236 S HN 0.615 nan 8.310 nan 0.000 0.484 237 K N 2.760 123.235 120.400 0.125 0.000 2.303 237 K HA 0.809 5.137 4.320 0.012 0.000 0.233 237 K C -0.812 175.891 176.600 0.171 0.000 1.046 237 K CA -0.642 55.667 56.287 0.036 0.000 0.895 237 K CB 0.981 33.474 32.500 -0.013 0.000 1.220 237 K HN 0.562 nan 8.250 nan 0.000 0.470 238 F N -2.323 117.716 119.950 0.148 0.000 3.122 238 F HA 0.510 5.043 4.527 0.010 0.000 0.325 238 F C -1.749 174.180 175.800 0.216 0.000 1.162 238 F CA -1.326 56.756 58.000 0.137 0.000 0.876 238 F CB 1.054 40.108 39.000 0.090 0.000 1.429 238 F HN 0.556 nan 8.300 nan 0.000 0.484 239 R N 1.697 122.498 120.500 0.502 0.000 2.510 239 R HA 0.701 5.049 4.340 0.012 0.000 0.287 239 R C -2.711 173.821 176.300 0.386 0.000 1.084 239 R CA -0.568 55.763 56.100 0.384 0.000 0.934 239 R CB 1.841 32.252 30.300 0.185 0.000 1.201 239 R HN 0.893 nan 8.270 nan 0.000 0.431 240 L N 2.379 123.894 121.223 0.486 0.000 2.365 240 L HA 0.547 4.895 4.340 0.012 0.000 0.273 240 L C -0.256 176.737 176.870 0.205 0.000 1.000 240 L CA -0.770 54.248 54.840 0.296 0.000 0.819 240 L CB 2.356 44.632 42.059 0.361 0.000 1.284 240 L HN 0.585 nan 8.230 nan 0.000 0.418 241 S N 0.673 116.378 115.700 0.007 0.000 2.578 241 S HA 0.779 5.257 4.470 0.012 0.000 0.301 241 S C -1.105 173.425 174.600 -0.115 0.000 1.091 241 S CA -0.549 57.696 58.200 0.075 0.000 1.032 241 S CB 1.200 64.450 63.200 0.082 0.000 1.064 241 S HN 0.364 nan 8.310 nan 0.000 0.508 242 Y N -0.294 120.077 120.300 0.119 0.000 2.665 242 Y HA 0.513 5.070 4.550 0.012 0.000 0.336 242 Y C -1.081 174.780 175.900 -0.064 0.000 1.085 242 Y CA -1.267 56.856 58.100 0.037 0.000 1.096 242 Y CB 0.998 39.481 38.460 0.039 0.000 1.301 242 Y HN 0.644 nan 8.280 nan 0.000 0.493 243 Y N 4.251 124.442 120.300 -0.183 0.000 2.334 243 Y HA 0.434 4.991 4.550 0.012 0.000 0.336 243 Y C -2.527 172.923 175.900 -0.750 0.000 0.960 243 Y CA -3.519 54.349 58.100 -0.387 0.000 1.164 243 Y CB 1.414 39.653 38.460 -0.369 0.000 1.155 243 Y HN 0.185 nan 8.280 nan 0.000 0.478 244 P HA -0.048 nan 4.420 nan 0.000 0.257 244 P C -1.007 175.792 177.300 -0.834 0.000 1.359 244 P CA 0.793 63.138 63.100 -1.257 0.000 1.239 244 P CB -0.675 30.654 31.700 -0.617 0.000 1.549 245 H N 1.634 120.334 119.070 -0.617 0.000 2.934 245 H HA 0.167 4.730 4.556 0.012 0.000 0.273 245 H C 0.410 175.604 175.328 -0.222 0.000 1.121 245 H CA -0.754 55.167 56.048 -0.211 0.000 1.451 245 H CB 0.313 30.010 29.762 -0.108 0.000 1.469 245 H HN 0.387 nan 8.280 nan 0.000 0.476 246 C N 4.719 124.039 119.300 0.033 0.000 2.593 246 C HA -0.088 4.380 4.460 0.012 0.000 0.409 246 C C 2.058 177.036 174.990 -0.019 0.000 1.304 246 C CA -0.590 58.434 59.018 0.011 0.000 2.007 246 C CB -0.101 27.662 27.740 0.038 0.000 2.614 246 C HN 0.845 nan 8.230 nan 0.000 0.585 247 L N 5.468 126.643 121.223 -0.080 0.000 2.030 247 L HA -0.216 4.132 4.340 0.012 0.000 0.222 247 L C 2.345 179.257 176.870 0.070 0.000 1.082 247 L CA 2.841 57.643 54.840 -0.064 0.000 0.785 247 L CB -1.629 40.138 42.059 -0.486 0.000 0.895 247 L HN 0.820 nan 8.230 nan 0.000 0.439 248 A N -0.360 122.476 122.820 0.026 0.000 1.862 248 A HA -0.378 3.949 4.320 0.012 0.000 0.217 248 A C 2.546 180.183 177.584 0.090 0.000 1.251 248 A CA 3.686 55.753 52.037 0.049 0.000 0.673 248 A CB -1.825 17.199 19.000 0.040 0.000 0.843 248 A HN 0.770 nan 8.150 nan 0.000 0.458 249 S N -1.520 114.244 115.700 0.107 0.000 2.381 249 S HA -0.270 4.207 4.470 0.012 0.000 0.230 249 S C 1.836 176.512 174.600 0.126 0.000 1.052 249 S CA 2.281 60.559 58.200 0.129 0.000 1.068 249 S CB -0.682 62.633 63.200 0.191 0.000 0.918 249 S HN 0.533 nan 8.310 nan 0.000 0.448 250 F N 2.675 122.628 119.950 0.004 0.000 2.084 250 F HA -0.045 4.489 4.527 0.013 0.000 0.296 250 F C 2.775 178.566 175.800 -0.015 0.000 1.111 250 F CA 2.159 60.120 58.000 -0.065 0.000 1.224 250 F CB -1.097 37.896 39.000 -0.013 0.000 0.991 250 F HN 0.357 nan 8.300 nan 0.000 0.471 251 T N -0.994 113.699 114.554 0.231 0.000 2.699 251 T HA -0.288 4.070 4.350 0.012 0.000 0.268 251 T C 1.890 176.619 174.700 0.049 0.000 1.036 251 T CA 1.587 63.832 62.100 0.241 0.000 1.147 251 T CB -0.557 68.361 68.868 0.083 0.000 0.862 251 T HN 0.326 nan 8.240 nan 0.000 0.446 252 E N 1.045 121.247 120.200 0.003 0.000 2.107 252 E HA -0.063 4.295 4.350 0.012 0.000 0.191 252 E C 2.258 178.821 176.600 -0.062 0.000 0.982 252 E CA 0.615 57.005 56.400 -0.016 0.000 0.809 252 E CB -0.259 29.441 29.700 -0.001 0.000 0.756 252 E HN 0.402 nan 8.360 nan 0.000 0.459 253 L N 0.605 121.742 121.223 -0.144 0.000 1.994 253 L HA -0.152 4.195 4.340 0.012 0.000 0.208 253 L C 2.752 179.424 176.870 -0.331 0.000 1.071 253 L CA 1.236 55.932 54.840 -0.240 0.000 0.745 253 L CB -1.015 40.830 42.059 -0.357 0.000 0.892 253 L HN 0.110 nan 8.230 nan 0.000 0.431 254 V N -0.148 119.475 119.914 -0.485 0.000 2.233 254 V HA -0.381 3.746 4.120 0.012 0.000 0.247 254 V C 2.574 178.672 176.094 0.008 0.000 1.050 254 V CA 2.043 64.125 62.300 -0.362 0.000 1.010 254 V CB -0.198 31.457 31.823 -0.279 0.000 0.637 254 V HN 0.524 nan 8.190 nan 0.000 0.444 255 Q N -0.758 119.137 119.800 0.158 0.000 2.096 255 Q HA -0.298 4.049 4.340 0.012 0.000 0.204 255 Q C 2.269 178.368 176.000 0.166 0.000 0.982 255 Q CA 2.384 58.350 55.803 0.271 0.000 0.850 255 Q CB -0.243 28.597 28.738 0.170 0.000 0.901 255 Q HN 0.749 nan 8.270 nan 0.000 0.422 256 E N -0.292 119.927 120.200 0.032 0.000 2.068 256 E HA -0.319 4.039 4.350 0.012 0.000 0.207 256 E C 1.838 178.409 176.600 -0.048 0.000 1.032 256 E CA 1.308 57.702 56.400 -0.011 0.000 0.839 256 E CB -0.201 29.469 29.700 -0.050 0.000 0.758 256 E HN 0.443 nan 8.360 nan 0.000 0.457 257 A N 0.077 122.800 122.820 -0.163 0.000 1.997 257 A HA -0.196 4.131 4.320 0.012 0.000 0.221 257 A C 1.726 179.101 177.584 -0.348 0.000 1.172 257 A CA 1.513 53.362 52.037 -0.313 0.000 0.645 257 A CB -0.815 17.868 19.000 -0.528 0.000 0.813 257 A HN 0.344 nan 8.150 nan 0.000 0.454 258 F N -0.522 119.403 119.950 -0.041 0.000 2.804 258 F HA 0.314 4.849 4.527 0.012 0.000 0.303 258 F C 2.010 177.806 175.800 -0.007 0.000 1.154 258 F CA 0.457 58.445 58.000 -0.020 0.000 1.401 258 F CB -0.395 38.597 39.000 -0.013 0.000 1.106 258 F HN 0.370 nan 8.300 nan 0.000 0.568 259 G N 0.163 109.018 108.800 0.092 0.000 2.270 259 G HA2 -0.239 3.729 3.960 0.012 0.000 0.268 259 G HA3 -0.239 3.729 3.960 0.012 0.000 0.268 259 G C 1.345 176.295 174.900 0.082 0.000 0.982 259 G CA 0.470 45.609 45.100 0.066 0.000 0.628 259 G HN 1.049 nan 8.290 nan 0.000 0.544 260 G N -0.532 108.344 108.800 0.126 0.000 3.753 260 G HA2 -0.033 3.934 3.960 0.012 0.000 0.196 260 G HA3 -0.033 3.934 3.960 0.012 0.000 0.196 260 G C 0.432 175.380 174.900 0.079 0.000 1.538 260 G CA 0.404 45.559 45.100 0.091 0.000 1.040 260 G HN 1.431 nan 8.290 nan 0.000 0.427 261 R N 1.198 121.743 120.500 0.075 0.000 2.498 261 R HA 0.475 4.822 4.340 0.012 0.000 0.334 261 R C 0.266 176.574 176.300 0.013 0.000 1.106 261 R CA 0.479 56.606 56.100 0.045 0.000 0.995 261 R CB -0.713 29.616 30.300 0.049 0.000 0.989 261 R HN 1.302 nan 8.270 nan 0.000 0.455 262 C N 0.149 119.429 119.300 -0.032 0.000 3.231 262 C HA 0.375 4.842 4.460 0.012 0.000 0.343 262 C C -1.845 173.087 174.990 -0.096 0.000 1.349 262 C CA -1.066 57.864 59.018 -0.146 0.000 1.209 262 C CB 1.799 29.328 27.740 -0.353 0.000 1.475 262 C HN 0.789 nan 8.230 nan 0.000 0.460 263 Q N 0.757 120.477 119.800 -0.133 0.000 2.325 263 Q HA 0.598 4.946 4.340 0.012 0.000 0.270 263 Q C -1.046 174.938 176.000 -0.028 0.000 1.020 263 Q CA 0.074 55.850 55.803 -0.044 0.000 0.785 263 Q CB 1.147 29.871 28.738 -0.024 0.000 1.259 263 Q HN 0.863 nan 8.270 nan 0.000 0.452 264 H N 0.768 119.805 119.070 -0.054 0.000 2.469 264 H HA 0.772 5.335 4.556 0.012 0.000 0.342 264 H C -1.238 174.082 175.328 -0.014 0.000 1.115 264 H CA -0.527 55.504 56.048 -0.029 0.000 1.204 264 H CB 1.010 30.776 29.762 0.007 0.000 1.492 264 H HN 0.618 nan 8.280 nan 0.000 0.499 265 S N 4.361 120.153 115.700 0.154 0.000 2.720 265 S HA 0.238 4.716 4.470 0.012 0.000 0.278 265 S C -1.215 173.401 174.600 0.027 0.000 1.172 265 S CA -0.936 57.374 58.200 0.184 0.000 1.019 265 S CB 1.033 64.293 63.200 0.100 0.000 1.049 265 S HN 0.519 nan 8.310 nan 0.000 0.483 266 V N 5.745 125.697 119.914 0.064 0.000 2.328 266 V HA 0.559 4.686 4.120 0.012 0.000 0.278 266 V C -0.705 175.407 176.094 0.029 0.000 1.021 266 V CA -0.808 61.397 62.300 -0.157 0.000 0.838 266 V CB 0.353 31.946 31.823 -0.384 0.000 0.999 266 V HN 0.882 nan 8.190 nan 0.000 0.447 267 L N 6.614 127.860 121.223 0.037 0.000 2.334 267 L HA 0.697 5.044 4.340 0.012 0.000 0.277 267 L C 1.195 178.105 176.870 0.066 0.000 1.075 267 L CA -0.281 54.614 54.840 0.091 0.000 0.804 267 L CB 0.860 42.926 42.059 0.011 0.000 1.174 267 L HN 0.675 nan 8.230 nan 0.000 0.438 268 G N 0.483 109.391 108.800 0.179 0.000 2.631 268 G HA2 0.043 4.010 3.960 0.012 0.000 0.271 268 G HA3 0.043 4.010 3.960 0.012 0.000 0.271 268 G C 0.392 175.164 174.900 -0.213 0.000 1.302 268 G CA -0.125 44.992 45.100 0.028 0.000 1.002 268 G HN 0.832 nan 8.290 nan 0.000 0.519 269 D N -0.572 119.606 120.400 -0.371 0.000 3.818 269 D HA -0.261 4.387 4.640 0.012 0.000 0.506 269 D C 1.365 176.992 176.300 -1.121 0.000 1.227 269 D CA 2.785 56.386 54.000 -0.665 0.000 1.422 269 D CB -0.324 40.286 40.800 -0.317 0.000 0.651 269 D HN 0.401 nan 8.370 nan 0.000 0.626 270 F N -1.794 117.990 119.950 -0.276 0.000 3.087 270 F HA 0.232 4.766 4.527 0.012 0.000 0.371 270 F C 0.606 176.172 175.800 -0.391 0.000 1.144 270 F CA -0.617 57.081 58.000 -0.503 0.000 1.030 270 F CB 0.872 39.513 39.000 -0.599 0.000 1.366 270 F HN -0.250 nan 8.300 nan 0.000 0.522 271 K N 0.911 121.278 120.400 -0.055 0.000 2.240 271 K HA 0.455 4.783 4.320 0.012 0.000 0.237 271 K C -2.603 174.023 176.600 0.043 0.000 1.027 271 K CA -1.824 54.453 56.287 -0.018 0.000 0.937 271 K CB 0.044 32.516 32.500 -0.048 0.000 1.171 271 K HN -0.300 nan 8.250 nan 0.000 0.479 272 P HA -0.043 nan 4.420 nan 0.000 0.271 272 P C -1.518 175.885 177.300 0.171 0.000 1.233 272 P CA 0.118 63.282 63.100 0.107 0.000 0.789 272 P CB 0.229 31.972 31.700 0.072 0.000 0.951 273 Y N 1.017 121.357 120.300 0.067 0.000 2.332 273 Y HA 0.410 4.968 4.550 0.013 0.000 0.325 273 Y C -0.514 175.428 175.900 0.070 0.000 1.054 273 Y CA -0.956 57.202 58.100 0.096 0.000 1.119 273 Y CB 1.373 39.929 38.460 0.161 0.000 1.168 273 Y HN 0.270 nan 8.280 nan 0.000 0.439 274 R N 7.009 127.190 120.500 -0.532 0.000 2.599 274 R HA 0.677 5.024 4.340 0.012 0.000 0.295 274 R C -3.103 172.853 176.300 -0.572 0.000 0.963 274 R CA -1.997 53.897 56.100 -0.343 0.000 0.883 274 R CB 1.778 31.979 30.300 -0.165 0.000 1.171 274 R HN 0.379 nan 8.270 nan 0.000 0.450 275 P HA -0.081 nan 4.420 nan 0.000 0.269 275 P C 0.012 177.242 177.300 -0.116 0.000 1.185 275 P CA 1.290 64.340 63.100 -0.085 0.000 0.769 275 P CB 0.287 31.998 31.700 0.019 0.000 0.809 276 G N 1.056 109.841 108.800 -0.025 0.000 2.357 276 G HA2 -0.243 3.725 3.960 0.012 0.000 0.282 276 G HA3 -0.243 3.725 3.960 0.012 0.000 0.282 276 G C 0.063 174.928 174.900 -0.058 0.000 0.910 276 G CA 0.317 45.407 45.100 -0.017 0.000 1.267 276 G HN 0.684 nan 8.290 nan 0.000 0.476 277 Q N -0.816 118.929 119.800 -0.092 0.000 2.293 277 Q HA 0.824 5.171 4.340 0.012 0.000 0.216 277 Q C 1.541 177.525 176.000 -0.025 0.000 1.003 277 Q CA -0.432 55.322 55.803 -0.083 0.000 0.995 277 Q CB 0.999 29.649 28.738 -0.146 0.000 1.172 277 Q HN 0.526 nan 8.270 nan 0.000 0.518 278 A N -0.209 122.611 122.820 0.000 0.000 1.903 278 A HA -0.020 4.308 4.320 0.012 0.000 0.213 278 A C 0.479 178.094 177.584 0.052 0.000 1.185 278 A CA 0.463 52.514 52.037 0.022 0.000 0.628 278 A CB -0.511 18.505 19.000 0.026 0.000 0.830 278 A HN 0.668 nan 8.150 nan 0.000 0.446 279 Y N -0.287 119.977 120.300 -0.060 0.000 2.346 279 Y HA 0.411 4.968 4.550 0.012 0.000 0.330 279 Y C -0.104 175.753 175.900 -0.071 0.000 1.178 279 Y CA -0.268 57.790 58.100 -0.071 0.000 1.331 279 Y CB 0.852 39.273 38.460 -0.066 0.000 1.253 279 Y HN 0.027 nan 8.280 nan 0.000 0.529 280 V N 9.026 128.331 119.914 -1.015 0.000 2.384 280 V HA 0.485 4.612 4.120 0.012 0.000 0.287 280 V C -2.358 172.899 176.094 -1.396 0.000 1.020 280 V CA -2.246 59.490 62.300 -0.940 0.000 0.850 280 V CB 1.438 32.809 31.823 -0.754 0.000 0.987 280 V HN 0.743 nan 8.190 nan 0.000 0.436 281 P HA 0.339 nan 4.420 nan 0.000 0.287 281 P C 0.351 177.142 177.300 -0.848 0.000 1.270 281 P CA -0.479 62.091 63.100 -0.883 0.000 0.844 281 P CB 1.635 32.822 31.700 -0.856 0.000 1.068 282 C N -0.945 117.918 119.300 -0.728 0.000 2.791 282 C HA 0.401 4.869 4.460 0.012 0.000 0.288 282 C C 0.410 174.781 174.990 -1.032 0.000 1.271 282 C CA -0.295 58.251 59.018 -0.786 0.000 1.726 282 C CB -1.434 25.916 27.740 -0.649 0.000 2.145 282 C HN 0.440 nan 8.230 nan 0.000 0.572 283 Y N -1.010 118.898 120.300 -0.654 0.000 2.470 283 Y HA 0.554 5.112 4.550 0.012 0.000 0.341 283 Y C -0.659 174.838 175.900 -0.671 0.000 1.021 283 Y CA -0.900 56.857 58.100 -0.572 0.000 1.025 283 Y CB 1.353 39.439 38.460 -0.623 0.000 1.266 283 Y HN 0.010 nan 8.280 nan 0.000 0.448 284 F N 4.133 124.053 119.950 -0.049 0.000 2.388 284 F HA 0.479 5.013 4.527 0.013 0.000 0.358 284 F C -0.488 175.241 175.800 -0.119 0.000 1.122 284 F CA -0.715 57.204 58.000 -0.136 0.000 1.056 284 F CB 0.789 39.779 39.000 -0.017 0.000 1.155 284 F HN 0.243 nan 8.300 nan 0.000 0.461 285 I N 4.177 124.761 120.570 0.022 0.000 2.315 285 I HA 0.139 4.316 4.170 0.012 0.000 0.291 285 I C -0.047 176.129 176.117 0.097 0.000 1.006 285 I CA -0.139 61.217 61.300 0.094 0.000 1.265 285 I CB 0.383 38.434 38.000 0.085 0.000 1.387 285 I HN 0.456 nan 8.210 nan 0.000 0.475 286 H N 6.269 125.344 119.070 0.009 0.000 2.641 286 H HA 0.412 4.976 4.556 0.012 0.000 0.295 286 H C -0.672 174.616 175.328 -0.067 0.000 1.070 286 H CA -0.682 55.318 56.048 -0.081 0.000 1.257 286 H CB 1.248 30.965 29.762 -0.076 0.000 1.393 286 H HN 0.378 nan 8.280 nan 0.000 0.464 287 V N 3.287 123.176 119.914 -0.042 0.000 2.394 287 V HA 0.438 4.566 4.120 0.012 0.000 0.282 287 V C -0.301 175.705 176.094 -0.147 0.000 1.031 287 V CA -0.710 61.582 62.300 -0.015 0.000 0.881 287 V CB 1.588 33.460 31.823 0.081 0.000 0.982 287 V HN 0.458 nan 8.190 nan 0.000 0.451 288 L N 4.390 125.520 121.223 -0.154 0.000 2.381 288 L HA 0.643 4.990 4.340 0.012 0.000 0.268 288 L C -0.223 176.494 176.870 -0.255 0.000 0.997 288 L CA -0.572 54.106 54.840 -0.270 0.000 0.818 288 L CB 2.305 44.092 42.059 -0.453 0.000 1.310 288 L HN 0.938 nan 8.230 nan 0.000 0.416 289 K N 3.432 123.679 120.400 -0.255 0.000 2.499 289 K HA 0.229 4.557 4.320 0.012 0.000 0.215 289 K C -0.158 176.311 176.600 -0.219 0.000 1.041 289 K CA -0.573 55.618 56.287 -0.159 0.000 1.031 289 K CB 0.901 33.377 32.500 -0.041 0.000 1.479 289 K HN 0.515 nan 8.250 nan 0.000 0.518 290 K N 1.999 122.227 120.400 -0.286 0.000 2.527 290 K HA -0.068 4.259 4.320 0.012 0.000 0.278 290 K C 0.323 176.885 176.600 -0.063 0.000 0.981 290 K CA 1.263 57.426 56.287 -0.206 0.000 1.009 290 K CB 0.570 33.080 32.500 0.017 0.000 0.895 290 K HN 0.748 nan 8.250 nan 0.000 0.493 291 T N -0.070 114.467 114.554 -0.028 0.000 3.016 291 T HA 0.299 4.656 4.350 0.012 0.000 0.271 291 T C 0.436 175.151 174.700 0.025 0.000 0.968 291 T CA 0.054 62.154 62.100 0.000 0.000 0.891 291 T CB 0.677 69.540 68.868 -0.008 0.000 1.149 291 T HN 0.563 nan 8.240 nan 0.000 0.524 292 G N 0.000 108.827 108.800 0.045 0.000 5.446 292 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 292 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 292 G CA 0.000 45.132 45.100 0.053 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925