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 3n0v_1_C DATA FIRST_RESID 6 DATA SEQUENCE DTWILTADCP SXLGTVDVVT RYLFEQRCYV TEHHSFDDRQ SGRFFIRVEF DATA SEQUENCE RQPDDFDEAG FRAGLAERSE AFGXAFELTA PNHRPKVVIX VSKADHCLND DATA SEQUENCE LLYRQRIGQL GXDVVAVVSN HPDLEPLAHW HKIPYYHFAL DPKDKPGQER DATA SEQUENCE KVLQVIEETG AELVILARYX QVLSPELCRR LDGWAINIHH SLLXGFKGAK DATA SEQUENCE PYHQAYNKGV KXVGATAHYI NNDLDEGPII AQGVEVVDHS HYPEDLIAKG DATA SEQUENCE RDIECLTLAR AVGYHIERRV FLNANRTVVL 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.262 176.300 -0.064 0.000 2.045 6 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 6 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 7 T N -2.363 112.130 114.554 -0.101 0.000 2.829 7 T HA 0.627 4.976 4.350 -0.001 0.000 0.280 7 T C -0.402 174.157 174.700 -0.235 0.000 0.999 7 T CA -0.628 61.408 62.100 -0.107 0.000 0.983 7 T CB 1.414 70.254 68.868 -0.046 0.000 0.968 7 T HN 0.050 nan 8.240 nan 0.000 0.446 8 W N 1.890 122.831 121.300 -0.599 0.000 2.161 8 W HA 0.599 5.259 4.660 -0.001 0.000 0.344 8 W C 0.093 176.289 176.519 -0.539 0.000 1.262 8 W CA -0.994 55.933 57.345 -0.697 0.000 1.270 8 W CB 0.429 29.104 29.460 -1.308 0.000 1.126 8 W HN 0.572 nan 8.180 nan 0.000 0.598 9 I N 3.442 123.998 120.570 -0.023 0.000 2.418 9 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 9 I C -1.028 175.228 176.117 0.231 0.000 1.008 9 I CA -1.078 60.271 61.300 0.081 0.000 1.104 9 I CB 1.215 39.244 38.000 0.049 0.000 1.264 9 I HN 0.037 nan 8.210 nan 0.000 0.438 10 L N 7.260 128.677 121.223 0.323 0.000 2.325 10 L HA 0.623 4.963 4.340 -0.001 0.000 0.281 10 L C -0.022 177.033 176.870 0.309 0.000 1.004 10 L CA 0.139 55.210 54.840 0.385 0.000 0.823 10 L CB 1.766 44.122 42.059 0.496 0.000 1.236 10 L HN 0.692 nan 8.230 nan 0.000 0.415 11 T N 2.431 117.173 114.554 0.314 0.000 2.855 11 T HA 0.950 5.299 4.350 -0.001 0.000 0.281 11 T C -0.396 174.546 174.700 0.404 0.000 1.007 11 T CA -0.360 61.959 62.100 0.364 0.000 1.009 11 T CB 1.741 70.756 68.868 0.246 0.000 0.983 11 T HN 0.932 nan 8.240 nan 0.000 0.455 12 A N 2.792 125.854 122.820 0.403 0.000 2.449 12 A HA 0.786 5.105 4.320 -0.001 0.000 0.302 12 A C -1.129 176.610 177.584 0.257 0.000 1.048 12 A CA -0.877 51.358 52.037 0.331 0.000 0.708 12 A CB 1.487 20.636 19.000 0.247 0.000 1.274 12 A HN 1.048 nan 8.150 nan 0.000 0.410 13 D N -0.227 120.307 120.400 0.224 0.000 2.819 13 D HA 0.597 5.236 4.640 -0.001 0.000 0.232 13 D C -0.533 175.787 176.300 0.033 0.000 1.160 13 D CA -0.207 53.801 54.000 0.014 0.000 0.858 13 D CB 1.591 42.418 40.800 0.045 0.000 1.610 13 D HN 1.140 nan 8.370 nan 0.000 0.481 14 C N -0.937 118.348 119.300 -0.025 0.000 3.318 14 C HA 0.719 5.178 4.460 -0.001 0.000 0.322 14 C C -2.964 172.021 174.990 -0.009 0.000 1.398 14 C CA -1.764 57.278 59.018 0.039 0.000 1.339 14 C CB 1.076 28.886 27.740 0.117 0.000 1.668 14 C HN 0.420 nan 8.230 nan 0.000 0.462 15 P HA 0.241 nan 4.420 nan 0.000 0.267 15 P C 0.069 177.380 177.300 0.018 0.000 1.200 15 P CA 0.580 63.685 63.100 0.009 0.000 0.772 15 P CB 0.505 32.219 31.700 0.024 0.000 0.855 19 G N 1.719 110.480 108.800 -0.066 0.000 2.168 19 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.197 19 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.197 19 G C 0.637 175.406 174.900 -0.218 0.000 0.997 19 G CA 0.834 45.909 45.100 -0.042 0.000 0.658 19 G HN 1.140 nan 8.290 nan 0.000 0.513 20 T N -1.566 112.743 114.554 -0.409 0.000 2.777 20 T HA -0.001 4.349 4.350 -0.001 0.000 0.266 20 T C 2.323 176.589 174.700 -0.723 0.000 1.040 20 T CA 2.158 63.794 62.100 -0.775 0.000 1.141 20 T CB -0.370 67.913 68.868 -0.975 0.000 0.868 20 T HN 0.595 nan 8.240 nan 0.000 0.444 21 V N 2.412 121.945 119.914 -0.635 0.000 2.358 21 V HA -0.127 3.993 4.120 -0.001 0.000 0.246 21 V C 2.562 178.578 176.094 -0.131 0.000 1.047 21 V CA 2.058 64.218 62.300 -0.233 0.000 1.035 21 V CB -1.071 30.715 31.823 -0.062 0.000 0.658 21 V HN 0.533 nan 8.190 nan 0.000 0.452 22 D N 0.078 120.378 120.400 -0.167 0.000 2.133 22 D HA -0.199 4.441 4.640 -0.001 0.000 0.195 22 D C 2.112 178.351 176.300 -0.103 0.000 0.997 22 D CA 1.606 55.544 54.000 -0.103 0.000 0.840 22 D CB -0.144 40.610 40.800 -0.077 0.000 0.947 22 D HN 0.172 nan 8.370 nan 0.000 0.452 23 V N -0.604 119.175 119.914 -0.226 0.000 2.407 23 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 23 V C 2.163 178.174 176.094 -0.137 0.000 1.055 23 V CA 1.613 63.774 62.300 -0.230 0.000 1.049 23 V CB -0.044 31.433 31.823 -0.577 0.000 0.662 23 V HN 0.221 nan 8.190 nan 0.000 0.455 24 V N -0.475 119.367 119.914 -0.119 0.000 2.346 24 V HA -0.163 3.956 4.120 -0.001 0.000 0.244 24 V C 2.544 178.686 176.094 0.080 0.000 1.037 24 V CA 2.420 64.714 62.300 -0.010 0.000 1.029 24 V CB -1.046 30.803 31.823 0.042 0.000 0.663 24 V HN 0.591 nan 8.190 nan 0.000 0.454 25 T N 0.139 114.740 114.554 0.079 0.000 2.737 25 T HA -0.186 4.163 4.350 -0.001 0.000 0.265 25 T C 2.114 176.861 174.700 0.078 0.000 1.038 25 T CA 1.680 63.832 62.100 0.087 0.000 1.144 25 T CB -0.262 68.636 68.868 0.050 0.000 0.866 25 T HN 0.244 nan 8.240 nan 0.000 0.434 26 R N 0.452 120.993 120.500 0.067 0.000 2.096 26 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 26 R C 2.017 178.404 176.300 0.145 0.000 1.127 26 R CA 1.312 57.485 56.100 0.121 0.000 0.968 26 R CB -1.202 29.149 30.300 0.085 0.000 0.861 26 R HN 0.493 nan 8.270 nan 0.000 0.440 27 Y N 0.565 120.847 120.300 -0.030 0.000 2.089 27 Y HA -0.156 4.393 4.550 -0.001 0.000 0.282 27 Y C 1.867 177.725 175.900 -0.071 0.000 1.139 27 Y CA 2.092 60.136 58.100 -0.094 0.000 1.123 27 Y CB -0.504 37.837 38.460 -0.198 0.000 0.980 27 Y HN 0.052 nan 8.280 nan 0.000 0.493 28 L N -1.111 120.095 121.223 -0.028 0.000 2.051 28 L HA -0.285 4.055 4.340 -0.001 0.000 0.214 28 L C 2.380 179.180 176.870 -0.117 0.000 1.076 28 L CA 1.798 56.569 54.840 -0.115 0.000 0.758 28 L CB -0.826 41.199 42.059 -0.056 0.000 0.890 28 L HN 0.315 nan 8.230 nan 0.000 0.433 29 F N 1.024 120.877 119.950 -0.161 0.000 2.084 29 F HA -0.201 4.326 4.527 -0.001 0.000 0.296 29 F C 2.423 178.133 175.800 -0.149 0.000 1.111 29 F CA 1.745 59.663 58.000 -0.137 0.000 1.224 29 F CB -0.362 38.579 39.000 -0.098 0.000 0.991 29 F HN 0.041 nan 8.300 nan 0.000 0.471 30 E N -0.505 119.488 120.200 -0.346 0.000 2.160 30 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 30 E C 1.821 178.179 176.600 -0.404 0.000 0.991 30 E CA 1.252 57.396 56.400 -0.426 0.000 0.810 30 E CB -0.215 29.333 29.700 -0.254 0.000 0.742 30 E HN 0.491 nan 8.360 nan 0.000 0.466 31 Q N 0.103 119.651 119.800 -0.419 0.000 2.365 31 Q HA 0.070 4.410 4.340 -0.001 0.000 0.203 31 Q C -0.182 175.685 176.000 -0.221 0.000 0.929 31 Q CA 0.079 55.697 55.803 -0.307 0.000 0.948 31 Q CB 0.335 28.885 28.738 -0.313 0.000 1.043 31 Q HN 0.235 nan 8.270 nan 0.000 0.505 32 R N -0.789 119.554 120.500 -0.261 0.000 3.416 32 R HA -0.158 4.181 4.340 -0.001 0.000 0.263 32 R C -0.753 175.461 176.300 -0.145 0.000 1.053 32 R CA 0.328 56.320 56.100 -0.180 0.000 0.705 32 R CB -2.780 27.440 30.300 -0.134 0.000 1.124 32 R HN 0.184 nan 8.270 nan 0.000 0.444 33 C N 1.313 120.481 119.300 -0.220 0.000 2.281 33 C HA 0.164 4.623 4.460 -0.001 0.000 0.336 33 C C 0.597 175.554 174.990 -0.055 0.000 1.217 33 C CA -0.773 58.064 59.018 -0.302 0.000 1.730 33 C CB -0.706 26.515 27.740 -0.865 0.000 2.338 33 C HN 0.333 nan 8.230 nan 0.000 0.521 34 Y N 3.937 124.233 120.300 -0.006 0.000 2.531 34 Y HA 0.343 4.893 4.550 -0.001 0.000 0.347 34 Y C 0.237 176.217 175.900 0.133 0.000 1.024 34 Y CA 0.246 58.382 58.100 0.060 0.000 1.306 34 Y CB 0.411 38.903 38.460 0.053 0.000 1.149 34 Y HN 0.540 nan 8.280 nan 0.000 0.527 35 V N 6.899 126.753 119.914 -0.100 0.000 2.488 35 V HA 0.060 4.179 4.120 -0.001 0.000 0.277 35 V C 0.943 177.055 176.094 0.031 0.000 1.046 35 V CA 0.719 63.049 62.300 0.050 0.000 0.986 35 V CB 0.926 32.764 31.823 0.025 0.000 0.989 35 V HN 0.960 nan 8.190 nan 0.000 0.475 36 T N 0.830 115.495 114.554 0.185 0.000 2.990 36 T HA 0.270 4.619 4.350 -0.001 0.000 0.249 36 T C 0.350 175.121 174.700 0.118 0.000 1.039 36 T CA 0.115 62.325 62.100 0.184 0.000 1.036 36 T CB 0.453 69.449 68.868 0.213 0.000 0.994 36 T HN 0.619 nan 8.240 nan 0.000 0.489 37 E N -0.072 120.198 120.200 0.118 0.000 2.378 37 E HA 0.359 4.708 4.350 -0.001 0.000 0.283 37 E C -2.060 174.586 176.600 0.076 0.000 0.979 37 E CA -0.830 55.611 56.400 0.068 0.000 0.795 37 E CB 1.407 31.165 29.700 0.096 0.000 1.221 37 E HN 0.316 nan 8.360 nan 0.000 0.428 38 H N 3.443 122.381 119.070 -0.220 0.000 3.096 38 H HA 0.329 4.885 4.556 -0.001 0.000 0.335 38 H C -1.656 173.437 175.328 -0.392 0.000 0.990 38 H CA -0.420 55.530 56.048 -0.163 0.000 1.393 38 H CB 0.815 30.522 29.762 -0.093 0.000 1.742 38 H HN 0.560 nan 8.280 nan 0.000 0.501 39 H N 2.484 121.563 119.070 0.015 0.000 2.759 39 H HA 0.346 4.901 4.556 -0.001 0.000 0.354 39 H C -0.544 174.771 175.328 -0.021 0.000 1.074 39 H CA -0.444 55.638 56.048 0.057 0.000 1.226 39 H CB 2.340 32.129 29.762 0.046 0.000 1.648 39 H HN 0.639 nan 8.280 nan 0.000 0.529 40 S N 2.605 118.401 115.700 0.161 0.000 2.618 40 S HA 0.726 5.196 4.470 -0.001 0.000 0.277 40 S C -1.591 173.099 174.600 0.150 0.000 1.138 40 S CA -0.801 57.415 58.200 0.027 0.000 0.844 40 S CB 2.694 65.948 63.200 0.090 0.000 1.127 40 S HN 0.392 nan 8.310 nan 0.000 0.474 41 F N 1.236 121.094 119.950 -0.153 0.000 2.588 41 F HA 0.601 5.127 4.527 -0.001 0.000 0.314 41 F C -1.789 174.037 175.800 0.043 0.000 1.134 41 F CA -0.640 57.351 58.000 -0.015 0.000 0.961 41 F CB 1.920 40.904 39.000 -0.027 0.000 1.239 41 F HN 0.772 nan 8.300 nan 0.000 0.448 42 D N 4.189 124.236 120.400 -0.589 0.000 2.441 42 D HA 0.156 4.795 4.640 -0.001 0.000 0.231 42 D C -1.265 174.509 176.300 -0.876 0.000 1.073 42 D CA -0.184 53.558 54.000 -0.430 0.000 0.850 42 D CB 0.690 41.439 40.800 -0.086 0.000 1.062 42 D HN 0.428 nan 8.370 nan 0.000 0.524 43 D N 2.600 122.577 120.400 -0.705 0.000 2.352 43 D HA 0.026 4.665 4.640 -0.001 0.000 0.245 43 D C 1.272 177.493 176.300 -0.130 0.000 1.224 43 D CA -0.215 53.554 54.000 -0.385 0.000 0.879 43 D CB 0.673 41.569 40.800 0.161 0.000 1.057 43 D HN 0.554 nan 8.370 nan 0.000 0.491 44 R N 2.662 123.102 120.500 -0.099 0.000 2.280 44 R HA -0.030 4.310 4.340 -0.001 0.000 0.207 44 R C 1.189 177.496 176.300 0.012 0.000 1.043 44 R CA 0.790 56.869 56.100 -0.035 0.000 1.006 44 R CB 0.076 30.362 30.300 -0.023 0.000 0.885 44 R HN 0.356 nan 8.270 nan 0.000 0.467 45 Q N 0.864 120.692 119.800 0.046 0.000 2.165 45 Q HA -0.001 4.338 4.340 -0.001 0.000 0.197 45 Q C 2.035 178.075 176.000 0.067 0.000 0.952 45 Q CA 1.615 57.455 55.803 0.060 0.000 0.848 45 Q CB 0.374 29.160 28.738 0.080 0.000 0.931 45 Q HN 0.531 nan 8.270 nan 0.000 0.470 46 S N -0.745 115.011 115.700 0.092 0.000 2.528 46 S HA 0.149 4.619 4.470 -0.001 0.000 0.219 46 S C 1.386 176.026 174.600 0.067 0.000 0.985 46 S CA 0.579 58.841 58.200 0.102 0.000 0.914 46 S CB 0.219 63.522 63.200 0.171 0.000 0.776 46 S HN 0.469 nan 8.310 nan 0.000 0.526 47 G N 1.915 110.737 108.800 0.036 0.000 2.221 47 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.265 47 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.265 47 G C -0.132 174.756 174.900 -0.021 0.000 1.041 47 G CA -0.009 45.093 45.100 0.004 0.000 0.807 47 G HN 0.525 nan 8.290 nan 0.000 0.502 48 R N -1.004 119.468 120.500 -0.047 0.000 2.740 48 R HA 0.692 5.032 4.340 -0.001 0.000 0.282 48 R C -0.897 175.174 176.300 -0.382 0.000 0.969 48 R CA -1.103 54.864 56.100 -0.221 0.000 0.918 48 R CB 1.635 31.788 30.300 -0.245 0.000 1.175 48 R HN 0.288 nan 8.270 nan 0.000 0.464 49 F N 2.242 121.791 119.950 -0.668 0.000 2.469 49 F HA 0.614 5.140 4.527 -0.001 0.000 0.332 49 F C -1.419 173.870 175.800 -0.852 0.000 1.103 49 F CA -1.049 56.620 58.000 -0.551 0.000 0.979 49 F CB 0.954 39.776 39.000 -0.296 0.000 1.137 49 F HN 0.362 nan 8.300 nan 0.000 0.463 50 F N 7.130 126.436 119.950 -1.073 0.000 2.540 50 F HA 0.634 5.160 4.527 -0.001 0.000 0.317 50 F C -0.669 174.385 175.800 -1.244 0.000 1.104 50 F CA -0.952 56.404 58.000 -1.073 0.000 0.913 50 F CB 1.955 40.359 39.000 -0.994 0.000 1.170 50 F HN 0.449 nan 8.300 nan 0.000 0.450 51 I N 2.876 123.051 120.570 -0.658 0.000 2.656 51 I HA 0.531 4.701 4.170 -0.001 0.000 0.292 51 I C -1.430 174.701 176.117 0.023 0.000 1.144 51 I CA -0.709 60.395 61.300 -0.328 0.000 1.038 51 I CB 1.956 39.852 38.000 -0.174 0.000 1.244 51 I HN 0.708 nan 8.210 nan 0.000 0.420 52 R N 6.952 127.491 120.500 0.065 0.000 2.451 52 R HA 0.704 5.044 4.340 -0.001 0.000 0.307 52 R C -2.137 174.208 176.300 0.075 0.000 0.965 52 R CA -0.485 55.734 56.100 0.198 0.000 0.865 52 R CB 1.776 32.249 30.300 0.290 0.000 1.174 52 R HN 0.483 nan 8.270 nan 0.000 0.455 53 V N 3.725 123.709 119.914 0.115 0.000 2.555 53 V HA 0.385 4.504 4.120 -0.001 0.000 0.302 53 V C -0.332 175.897 176.094 0.225 0.000 1.038 53 V CA -0.805 61.572 62.300 0.128 0.000 0.887 53 V CB 1.896 33.824 31.823 0.175 0.000 0.991 53 V HN 0.776 nan 8.190 nan 0.000 0.434 54 E N 3.959 124.282 120.200 0.206 0.000 2.179 54 E HA 0.684 5.034 4.350 -0.001 0.000 0.275 54 E C -1.354 175.405 176.600 0.264 0.000 0.945 54 E CA -0.399 56.100 56.400 0.165 0.000 0.792 54 E CB 2.353 32.121 29.700 0.114 0.000 1.125 54 E HN 0.604 nan 8.360 nan 0.000 0.397 55 F N -0.761 119.266 119.950 0.129 0.000 2.643 55 F HA 0.602 5.129 4.527 -0.001 0.000 0.314 55 F C -0.895 174.974 175.800 0.115 0.000 1.096 55 F CA -1.344 56.719 58.000 0.106 0.000 0.953 55 F CB 1.109 40.128 39.000 0.032 0.000 1.345 55 F HN 0.114 nan 8.300 nan 0.000 0.468 56 R N 1.919 122.621 120.500 0.337 0.000 2.312 56 R HA 0.321 4.660 4.340 -0.001 0.000 0.311 56 R C -0.548 175.875 176.300 0.205 0.000 1.004 56 R CA -0.952 55.261 56.100 0.188 0.000 0.902 56 R CB 1.666 32.041 30.300 0.124 0.000 1.073 56 R HN 0.868 nan 8.270 nan 0.000 0.457 57 Q N 3.767 123.589 119.800 0.036 0.000 2.394 57 Q HA 0.315 4.654 4.340 -0.001 0.000 0.248 57 Q C -2.105 173.813 176.000 -0.138 0.000 0.992 57 Q CA -1.623 54.019 55.803 -0.269 0.000 0.888 57 Q CB 0.402 28.898 28.738 -0.404 0.000 1.257 57 Q HN 0.260 nan 8.270 nan 0.000 0.462 58 P HA 0.150 nan 4.420 nan 0.000 0.277 58 P C -0.970 176.342 177.300 0.019 0.000 1.271 58 P CA -0.416 62.654 63.100 -0.051 0.000 0.795 58 P CB 0.443 32.117 31.700 -0.044 0.000 1.101 59 D N 0.305 120.723 120.400 0.030 0.000 2.455 59 D HA 0.060 4.699 4.640 -0.001 0.000 0.241 59 D C -0.278 176.070 176.300 0.081 0.000 1.138 59 D CA 1.141 55.172 54.000 0.052 0.000 0.877 59 D CB -0.533 40.285 40.800 0.031 0.000 1.187 59 D HN 0.297 nan 8.370 nan 0.000 0.451 60 D N 1.188 121.648 120.400 0.100 0.000 2.812 60 D HA -0.259 4.380 4.640 -0.001 0.000 0.237 60 D C -0.572 175.817 176.300 0.148 0.000 1.162 60 D CA 0.317 54.378 54.000 0.101 0.000 0.740 60 D CB -1.471 39.364 40.800 0.059 0.000 1.000 60 D HN 0.214 nan 8.370 nan 0.000 0.416 61 F N 1.848 121.794 119.950 -0.007 0.000 2.444 61 F HA 0.247 4.774 4.527 -0.001 0.000 0.360 61 F C 0.521 176.301 175.800 -0.033 0.000 1.106 61 F CA -1.412 56.556 58.000 -0.053 0.000 1.170 61 F CB 0.688 39.621 39.000 -0.112 0.000 1.113 61 F HN -0.084 nan 8.300 nan 0.000 0.521 62 D N 5.593 125.797 120.400 -0.326 0.000 2.402 62 D HA 0.002 4.641 4.640 -0.001 0.000 0.235 62 D C 0.989 176.833 176.300 -0.759 0.000 1.226 62 D CA 0.299 54.069 54.000 -0.383 0.000 0.918 62 D CB 0.417 41.124 40.800 -0.156 0.000 1.043 62 D HN 0.852 nan 8.370 nan 0.000 0.506 63 E N 2.881 122.643 120.200 -0.730 0.000 2.072 63 E HA -0.166 4.183 4.350 -0.001 0.000 0.190 63 E C 1.633 178.116 176.600 -0.194 0.000 0.982 63 E CA 0.799 56.801 56.400 -0.663 0.000 0.803 63 E CB 0.201 29.738 29.700 -0.272 0.000 0.755 63 E HN 0.551 nan 8.360 nan 0.000 0.453 64 A N 0.737 123.495 122.820 -0.104 0.000 1.902 64 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 64 A C 2.393 179.985 177.584 0.013 0.000 1.181 64 A CA 1.689 53.722 52.037 -0.007 0.000 0.623 64 A CB -1.099 17.897 19.000 -0.007 0.000 0.818 64 A HN 0.433 nan 8.150 nan 0.000 0.443 65 G N -1.752 107.032 108.800 -0.026 0.000 2.443 65 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.219 65 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.219 65 G C 1.408 176.355 174.900 0.079 0.000 1.131 65 G CA 1.030 46.137 45.100 0.011 0.000 0.775 65 G HN 0.493 nan 8.290 nan 0.000 0.547 66 F N 1.312 121.216 119.950 -0.077 0.000 2.098 66 F HA 0.130 4.656 4.527 -0.001 0.000 0.294 66 F C 2.868 178.743 175.800 0.126 0.000 1.107 66 F CA 1.189 59.231 58.000 0.069 0.000 1.234 66 F CB -0.019 38.989 39.000 0.013 0.000 1.002 66 F HN -0.030 nan 8.300 nan 0.000 0.472 67 R N 0.259 120.932 120.500 0.288 0.000 2.081 67 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 67 R C 2.439 178.838 176.300 0.163 0.000 1.131 67 R CA 1.267 57.541 56.100 0.291 0.000 0.960 67 R CB -0.847 29.677 30.300 0.374 0.000 0.856 67 R HN 0.403 nan 8.270 nan 0.000 0.436 68 A N 0.600 123.476 122.820 0.092 0.000 1.873 68 A HA -0.063 4.256 4.320 -0.001 0.000 0.215 68 A C 2.380 179.948 177.584 -0.028 0.000 1.186 68 A CA 1.684 53.749 52.037 0.047 0.000 0.616 68 A CB -1.076 17.946 19.000 0.036 0.000 0.823 68 A HN 0.462 nan 8.150 nan 0.000 0.442 69 G N -0.687 108.078 108.800 -0.059 0.000 2.443 69 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.219 69 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.219 69 G C 1.425 176.002 174.900 -0.538 0.000 1.131 69 G CA 1.081 46.113 45.100 -0.115 0.000 0.775 69 G HN 0.406 nan 8.290 nan 0.000 0.547 70 L N 1.360 122.117 121.223 -0.776 0.000 2.044 70 L HA 0.263 4.602 4.340 -0.001 0.000 0.205 70 L C 3.062 179.699 176.870 -0.389 0.000 1.075 70 L CA 1.955 56.164 54.840 -1.050 0.000 0.747 70 L CB -0.856 40.393 42.059 -1.349 0.000 0.903 70 L HN 0.209 nan 8.230 nan 0.000 0.435 71 A N -0.939 121.877 122.820 -0.007 0.000 1.948 71 A HA -0.295 4.024 4.320 -0.001 0.000 0.220 71 A C 2.316 179.916 177.584 0.026 0.000 1.177 71 A CA 2.024 54.160 52.037 0.165 0.000 0.636 71 A CB -0.689 18.408 19.000 0.162 0.000 0.815 71 A HN 0.628 nan 8.150 nan 0.000 0.449 72 E N -0.614 119.555 120.200 -0.051 0.000 2.047 72 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 72 E C 2.270 178.843 176.600 -0.045 0.000 0.987 72 E CA 0.954 57.328 56.400 -0.043 0.000 0.799 72 E CB -0.062 29.608 29.700 -0.051 0.000 0.752 72 E HN 0.570 nan 8.360 nan 0.000 0.449 73 R N 0.129 120.561 120.500 -0.115 0.000 2.115 73 R HA -0.082 4.258 4.340 -0.001 0.000 0.230 73 R C 2.582 178.919 176.300 0.061 0.000 1.111 73 R CA 1.452 57.515 56.100 -0.062 0.000 0.976 73 R CB -0.090 30.094 30.300 -0.194 0.000 0.870 73 R HN 0.208 nan 8.270 nan 0.000 0.445 74 S N 0.019 115.734 115.700 0.024 0.000 2.428 74 S HA -0.099 4.370 4.470 -0.001 0.000 0.230 74 S C 2.150 176.845 174.600 0.157 0.000 1.014 74 S CA 1.023 59.301 58.200 0.130 0.000 0.957 74 S CB -0.200 63.087 63.200 0.146 0.000 0.784 74 S HN 0.462 nan 8.310 nan 0.000 0.499 75 E N 2.121 122.372 120.200 0.086 0.000 2.070 75 E HA -0.047 4.303 4.350 -0.001 0.000 0.197 75 E C 2.163 178.777 176.600 0.023 0.000 1.004 75 E CA 1.710 58.138 56.400 0.047 0.000 0.805 75 E CB -1.476 28.234 29.700 0.017 0.000 0.744 75 E HN 0.959 nan 8.360 nan 0.000 0.451 76 A N -1.674 121.148 122.820 0.003 0.000 2.216 76 A HA 0.346 4.665 4.320 -0.001 0.000 0.214 76 A C 1.688 179.081 177.584 -0.317 0.000 1.160 76 A CA 1.083 53.031 52.037 -0.148 0.000 0.725 76 A CB -0.375 18.502 19.000 -0.204 0.000 0.784 76 A HN 0.464 nan 8.150 nan 0.000 0.472 77 F N -1.250 118.683 119.950 -0.028 0.000 2.728 77 F HA 0.394 4.921 4.527 -0.001 0.000 0.314 77 F C 1.572 177.364 175.800 -0.013 0.000 1.094 77 F CA 0.430 58.413 58.000 -0.029 0.000 1.217 77 F CB 0.292 39.272 39.000 -0.033 0.000 1.056 77 F HN 0.377 nan 8.300 nan 0.000 0.577 81 F N 0.221 120.222 119.950 0.085 0.000 2.588 81 F HA 0.914 5.441 4.527 -0.001 0.000 0.314 81 F C -0.552 175.311 175.800 0.105 0.000 1.069 81 F CA -0.786 57.282 58.000 0.113 0.000 0.931 81 F CB 1.740 40.804 39.000 0.107 0.000 1.260 81 F HN 0.650 nan 8.300 nan 0.000 0.465 82 E N 2.863 123.272 120.200 0.349 0.000 2.246 82 E HA 0.545 4.895 4.350 -0.001 0.000 0.266 82 E C -2.265 174.557 176.600 0.369 0.000 0.880 82 E CA -1.056 55.477 56.400 0.222 0.000 0.762 82 E CB 2.223 31.958 29.700 0.060 0.000 1.180 82 E HN 0.821 nan 8.360 nan 0.000 0.416 83 L N 3.969 125.431 121.223 0.398 0.000 2.298 83 L HA 0.464 4.804 4.340 -0.001 0.000 0.284 83 L C -1.106 175.937 176.870 0.288 0.000 1.013 83 L CA -0.036 55.075 54.840 0.451 0.000 0.824 83 L CB 1.739 44.177 42.059 0.633 0.000 1.221 83 L HN 0.441 nan 8.230 nan 0.000 0.418 84 T N 4.810 119.475 114.554 0.186 0.000 2.771 84 T HA 0.738 5.087 4.350 -0.001 0.000 0.281 84 T C 0.200 174.771 174.700 -0.215 0.000 0.982 84 T CA -0.243 61.824 62.100 -0.055 0.000 0.978 84 T CB 1.309 70.126 68.868 -0.086 0.000 0.930 84 T HN 0.818 nan 8.240 nan 0.000 0.447 85 A N 5.052 127.594 122.820 -0.463 0.000 2.406 85 A HA 0.453 4.772 4.320 -0.001 0.000 0.243 85 A C -1.092 176.028 177.584 -0.774 0.000 1.082 85 A CA -1.195 50.174 52.037 -1.112 0.000 0.786 85 A CB -0.187 18.355 19.000 -0.763 0.000 1.029 85 A HN 0.524 nan 8.150 nan 0.000 0.495 86 P HA -0.179 nan 4.420 nan 0.000 0.216 86 P C 0.547 177.679 177.300 -0.278 0.000 1.157 86 P CA 1.977 64.755 63.100 -0.538 0.000 0.880 86 P CB -0.074 31.349 31.700 -0.462 0.000 0.791 87 N N -2.072 116.493 118.700 -0.225 0.000 2.320 87 N HA -0.018 4.722 4.740 -0.001 0.000 0.237 87 N C -0.307 175.150 175.510 -0.087 0.000 1.129 87 N CA -0.326 52.646 53.050 -0.129 0.000 0.854 87 N CB -1.497 36.925 38.487 -0.108 0.000 1.083 87 N HN 0.186 nan 8.380 nan 0.000 0.504 88 H N 1.277 120.246 119.070 -0.168 0.000 2.848 88 H HA 0.315 4.870 4.556 -0.001 0.000 0.317 88 H C -0.428 174.853 175.328 -0.078 0.000 1.046 88 H CA 0.069 56.045 56.048 -0.121 0.000 1.470 88 H CB 0.531 30.218 29.762 -0.126 0.000 1.483 88 H HN 0.070 nan 8.280 nan 0.000 0.548 89 R N 6.338 126.490 120.500 -0.581 0.000 2.371 89 R HA 0.256 4.596 4.340 -0.001 0.000 0.312 89 R C -2.619 173.380 176.300 -0.501 0.000 0.980 89 R CA -2.033 53.837 56.100 -0.384 0.000 0.867 89 R CB 1.192 31.360 30.300 -0.220 0.000 1.163 89 R HN 0.595 nan 8.270 nan 0.000 0.492 90 P HA -0.068 nan 4.420 nan 0.000 0.262 90 P C -0.762 176.495 177.300 -0.072 0.000 1.182 90 P CA 0.159 63.195 63.100 -0.107 0.000 0.761 90 P CB 0.571 32.314 31.700 0.072 0.000 0.795 91 K N 1.819 122.199 120.400 -0.034 0.000 2.276 91 K HA 0.401 4.721 4.320 -0.001 0.000 0.283 91 K C -0.506 176.115 176.600 0.035 0.000 1.044 91 K CA -0.490 55.793 56.287 -0.007 0.000 0.944 91 K CB 0.673 33.175 32.500 0.004 0.000 1.012 91 K HN 0.176 nan 8.250 nan 0.000 0.472 92 V N 3.215 123.144 119.914 0.025 0.000 2.735 92 V HA 0.317 4.436 4.120 -0.001 0.000 0.310 92 V C -0.561 175.547 176.094 0.025 0.000 1.061 92 V CA -1.030 61.289 62.300 0.031 0.000 0.913 92 V CB 2.104 33.931 31.823 0.007 0.000 1.005 92 V HN 0.422 nan 8.190 nan 0.000 0.428 93 V N 5.632 125.559 119.914 0.021 0.000 2.417 93 V HA 0.538 4.658 4.120 -0.001 0.000 0.291 93 V C -0.026 176.045 176.094 -0.039 0.000 1.024 93 V CA -0.232 62.066 62.300 -0.002 0.000 0.861 93 V CB 1.548 33.366 31.823 -0.009 0.000 0.985 93 V HN 0.657 nan 8.190 nan 0.000 0.436 97 S N 0.720 116.594 115.700 0.290 0.000 3.200 97 S HA 0.440 4.909 4.470 -0.001 0.000 0.173 97 S C 0.960 175.698 174.600 0.229 0.000 0.768 97 S CA 0.258 58.634 58.200 0.293 0.000 1.018 97 S CB 0.321 63.638 63.200 0.196 0.000 0.769 97 S HN 0.873 nan 8.310 nan 0.000 0.736 98 K N 0.785 121.264 120.400 0.132 0.000 2.365 98 K HA 0.416 4.735 4.320 -0.001 0.000 0.195 98 K C 0.288 176.934 176.600 0.077 0.000 1.079 98 K CA 0.133 56.456 56.287 0.060 0.000 0.979 98 K CB 0.284 32.763 32.500 -0.035 0.000 0.929 98 K HN 0.354 nan 8.250 nan 0.000 0.523 99 A N 3.094 125.978 122.820 0.107 0.000 2.451 99 A HA 0.034 4.353 4.320 -0.001 0.000 0.266 99 A C 0.202 177.849 177.584 0.104 0.000 1.119 99 A CA -0.100 52.029 52.037 0.154 0.000 0.786 99 A CB 0.049 19.198 19.000 0.248 0.000 1.061 99 A HN 0.314 nan 8.150 nan 0.000 0.503 100 D N 1.527 122.004 120.400 0.127 0.000 2.369 100 D HA -0.088 4.552 4.640 -0.001 0.000 0.211 100 D C 1.163 177.506 176.300 0.072 0.000 1.077 100 D CA 0.775 54.823 54.000 0.080 0.000 0.842 100 D CB -0.422 40.425 40.800 0.079 0.000 0.947 100 D HN 0.762 nan 8.370 nan 0.000 0.509 101 H N -0.191 118.904 119.070 0.043 0.000 2.326 101 H HA -0.041 4.515 4.556 -0.001 0.000 0.301 101 H C 1.386 176.739 175.328 0.042 0.000 1.081 101 H CA 1.282 57.350 56.048 0.034 0.000 1.334 101 H CB -0.997 28.778 29.762 0.022 0.000 1.385 101 H HN 0.188 nan 8.280 nan 0.000 0.504 102 C N 0.877 119.938 119.300 -0.399 0.000 2.457 102 C HA -0.024 4.436 4.460 -0.001 0.000 0.278 102 C C 3.016 177.957 174.990 -0.082 0.000 1.309 102 C CA 0.427 59.319 59.018 -0.210 0.000 1.735 102 C CB -1.087 26.485 27.740 -0.280 0.000 1.992 102 C HN 0.458 nan 8.230 nan 0.000 0.493 103 L N 1.922 123.105 121.223 -0.066 0.000 2.017 103 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 103 L C 2.162 179.044 176.870 0.020 0.000 1.073 103 L CA 1.915 56.750 54.840 -0.008 0.000 0.745 103 L CB -1.095 40.983 42.059 0.031 0.000 0.894 103 L HN 0.289 nan 8.230 nan 0.000 0.432 104 N N 0.027 118.764 118.700 0.061 0.000 2.061 104 N HA -0.254 4.485 4.740 -0.001 0.000 0.193 104 N C 1.678 177.260 175.510 0.120 0.000 1.030 104 N CA 1.785 54.905 53.050 0.116 0.000 0.856 104 N CB -0.514 38.045 38.487 0.119 0.000 1.023 104 N HN 0.570 nan 8.380 nan 0.000 0.424 105 D N 0.793 121.249 120.400 0.092 0.000 2.117 105 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 105 D C 2.146 178.513 176.300 0.113 0.000 0.982 105 D CA 0.558 54.631 54.000 0.121 0.000 0.828 105 D CB 0.139 40.989 40.800 0.083 0.000 0.967 105 D HN 0.202 nan 8.370 nan 0.000 0.464 106 L N 0.398 121.643 121.223 0.037 0.000 2.056 106 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 106 L C 2.745 179.596 176.870 -0.032 0.000 1.078 106 L CA 0.552 55.388 54.840 -0.006 0.000 0.749 106 L CB -0.267 41.771 42.059 -0.034 0.000 0.901 106 L HN 0.091 nan 8.230 nan 0.000 0.433 107 L N -1.767 119.420 121.223 -0.060 0.000 2.156 107 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 107 L C 2.608 179.432 176.870 -0.077 0.000 1.095 107 L CA 0.951 55.675 54.840 -0.193 0.000 0.770 107 L CB -0.593 41.145 42.059 -0.534 0.000 0.914 107 L HN 0.233 nan 8.230 nan 0.000 0.439 108 Y N 1.299 121.574 120.300 -0.043 0.000 2.145 108 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 108 Y C 2.719 178.617 175.900 -0.003 0.000 1.145 108 Y CA 1.474 59.591 58.100 0.027 0.000 1.148 108 Y CB -0.200 38.297 38.460 0.063 0.000 0.981 108 Y HN -0.052 nan 8.280 nan 0.000 0.507 109 R N -0.167 120.251 120.500 -0.137 0.000 2.120 109 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 109 R C 2.423 178.605 176.300 -0.198 0.000 1.123 109 R CA 1.336 57.303 56.100 -0.222 0.000 0.975 109 R CB -0.339 29.925 30.300 -0.060 0.000 0.866 109 R HN 0.407 nan 8.270 nan 0.000 0.446 110 Q N 1.168 120.883 119.800 -0.141 0.000 2.046 110 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 110 Q C 2.007 177.926 176.000 -0.135 0.000 0.975 110 Q CA 1.510 57.241 55.803 -0.121 0.000 0.836 110 Q CB -0.043 28.634 28.738 -0.101 0.000 0.896 110 Q HN 0.222 nan 8.270 nan 0.000 0.428 111 R N 0.680 121.092 120.500 -0.146 0.000 2.120 111 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 111 R C 2.323 178.524 176.300 -0.166 0.000 1.123 111 R CA 1.411 57.435 56.100 -0.126 0.000 0.975 111 R CB -0.332 29.927 30.300 -0.067 0.000 0.866 111 R HN 0.464 nan 8.270 nan 0.000 0.446 112 I N -3.457 116.950 120.570 -0.271 0.000 3.684 112 I HA 0.335 4.504 4.170 -0.001 0.000 0.304 112 I C 0.771 176.784 176.117 -0.172 0.000 1.278 112 I CA 0.699 61.847 61.300 -0.253 0.000 1.272 112 I CB 0.520 38.273 38.000 -0.411 0.000 1.029 112 I HN 0.265 nan 8.210 nan 0.000 0.458 113 G N 1.616 110.327 108.800 -0.147 0.000 2.157 113 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.239 113 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.239 113 G C 0.820 175.663 174.900 -0.094 0.000 0.982 113 G CA 0.567 45.604 45.100 -0.104 0.000 0.650 113 G HN 0.562 nan 8.290 nan 0.000 0.527 114 Q N -0.781 118.949 119.800 -0.115 0.000 2.250 114 Q HA 0.302 4.641 4.340 -0.001 0.000 0.200 114 Q C 0.898 176.856 176.000 -0.070 0.000 0.941 114 Q CA 0.403 56.153 55.803 -0.089 0.000 0.872 114 Q CB 0.076 28.751 28.738 -0.105 0.000 0.965 114 Q HN 0.577 nan 8.270 nan 0.000 0.480 115 L N 1.374 122.551 121.223 -0.078 0.000 2.276 115 L HA 0.466 4.805 4.340 -0.001 0.000 0.286 115 L C 0.403 177.238 176.870 -0.058 0.000 1.024 115 L CA -0.870 53.935 54.840 -0.058 0.000 0.826 115 L CB 1.525 43.549 42.059 -0.057 0.000 1.211 115 L HN 0.071 nan 8.230 nan 0.000 0.422 119 V N 2.518 122.415 119.914 -0.028 0.000 2.397 119 V HA 0.048 4.168 4.120 -0.001 0.000 0.262 119 V C 1.595 177.696 176.094 0.012 0.000 1.047 119 V CA -0.085 62.208 62.300 -0.011 0.000 1.003 119 V CB 0.919 32.727 31.823 -0.025 0.000 1.037 119 V HN 0.471 nan 8.190 nan 0.000 0.480 120 V N 3.763 123.694 119.914 0.028 0.000 3.052 120 V HA 0.332 4.452 4.120 -0.001 0.000 0.254 120 V C 0.931 177.081 176.094 0.094 0.000 1.100 120 V CA 1.280 63.611 62.300 0.051 0.000 1.112 120 V CB -0.218 31.634 31.823 0.048 0.000 0.738 120 V HN 0.935 nan 8.190 nan 0.000 0.469 121 A N -0.801 122.074 122.820 0.093 0.000 2.594 121 A HA 0.689 5.009 4.320 -0.001 0.000 0.296 121 A C -1.385 176.256 177.584 0.094 0.000 1.061 121 A CA -0.360 51.768 52.037 0.151 0.000 0.689 121 A CB 1.730 20.856 19.000 0.209 0.000 1.280 121 A HN -0.088 nan 8.150 nan 0.000 0.406 122 V N 1.981 121.955 119.914 0.099 0.000 2.384 122 V HA 0.552 4.671 4.120 -0.001 0.000 0.287 122 V C -0.335 175.678 176.094 -0.135 0.000 1.020 122 V CA -0.481 61.834 62.300 0.024 0.000 0.850 122 V CB 1.328 33.236 31.823 0.142 0.000 0.987 122 V HN 0.716 nan 8.190 nan 0.000 0.436 123 V N 3.881 123.697 119.914 -0.164 0.000 2.513 123 V HA 0.775 4.894 4.120 -0.001 0.000 0.299 123 V C -0.010 175.935 176.094 -0.248 0.000 1.035 123 V CA -0.199 61.953 62.300 -0.247 0.000 0.889 123 V CB 1.970 33.707 31.823 -0.144 0.000 0.988 123 V HN 0.872 nan 8.190 nan 0.000 0.440 124 S N 1.961 117.514 115.700 -0.245 0.000 2.556 124 S HA 0.373 4.842 4.470 -0.001 0.000 0.271 124 S C 0.330 175.039 174.600 0.182 0.000 1.135 124 S CA -0.623 57.598 58.200 0.035 0.000 0.858 124 S CB 1.680 64.907 63.200 0.044 0.000 1.114 124 S HN 0.883 nan 8.310 nan 0.000 0.468 125 N N 1.973 120.834 118.700 0.268 0.000 2.383 125 N HA 0.076 4.816 4.740 -0.001 0.000 0.192 125 N C -0.239 175.139 175.510 -0.220 0.000 1.141 125 N CA 0.258 53.335 53.050 0.046 0.000 0.851 125 N CB -0.238 38.179 38.487 -0.115 0.000 0.976 125 N HN 0.571 nan 8.380 nan 0.000 0.465 126 H N -0.757 118.447 119.070 0.223 0.000 2.980 126 H HA 0.293 4.849 4.556 -0.001 0.000 0.367 126 H C -2.098 173.054 175.328 -0.294 0.000 1.206 126 H CA -1.202 54.817 56.048 -0.048 0.000 1.126 126 H CB 2.600 32.373 29.762 0.018 0.000 1.838 126 H HN -0.107 nan 8.280 nan 0.000 0.552 127 P HA 0.039 nan 4.420 nan 0.000 0.255 127 P C 0.046 177.291 177.300 -0.091 0.000 1.248 127 P CA 0.417 63.362 63.100 -0.257 0.000 0.807 127 P CB 0.488 31.998 31.700 -0.317 0.000 1.150 128 D N 0.650 121.038 120.400 -0.021 0.000 2.144 128 D HA -0.076 4.564 4.640 -0.001 0.000 0.200 128 D C 1.573 177.825 176.300 -0.081 0.000 0.978 128 D CA 1.088 55.059 54.000 -0.048 0.000 0.833 128 D CB -0.582 40.202 40.800 -0.027 0.000 0.961 128 D HN 0.229 nan 8.370 nan 0.000 0.470 129 L N 0.785 121.984 121.223 -0.040 0.000 2.653 129 L HA 0.122 4.462 4.340 -0.001 0.000 0.232 129 L C 1.942 178.541 176.870 -0.452 0.000 1.169 129 L CA -0.060 54.733 54.840 -0.078 0.000 0.951 129 L CB -0.029 42.106 42.059 0.127 0.000 1.181 129 L HN -0.026 nan 8.230 nan 0.000 0.460 130 E N 1.943 121.613 120.200 -0.882 0.000 2.058 130 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 130 E C -0.568 175.750 176.600 -0.469 0.000 0.997 130 E CA 1.574 57.211 56.400 -1.272 0.000 0.801 130 E CB -0.717 28.470 29.700 -0.854 0.000 0.746 130 E HN 0.315 nan 8.360 nan 0.000 0.450 131 P HA -0.132 nan 4.420 nan 0.000 0.216 131 P C 1.678 179.004 177.300 0.043 0.000 1.150 131 P CA 0.791 63.857 63.100 -0.056 0.000 0.837 131 P CB -0.129 31.525 31.700 -0.077 0.000 0.786 132 L N -0.236 120.999 121.223 0.020 0.000 2.017 132 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 132 L C 2.303 179.362 176.870 0.315 0.000 1.073 132 L CA 2.047 56.988 54.840 0.169 0.000 0.745 132 L CB -1.565 40.576 42.059 0.138 0.000 0.894 132 L HN -0.112 nan 8.230 nan 0.000 0.432 133 A N -1.949 120.991 122.820 0.199 0.000 1.930 133 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 133 A C 2.395 180.134 177.584 0.258 0.000 1.175 133 A CA 1.690 53.881 52.037 0.257 0.000 0.627 133 A CB -0.996 18.186 19.000 0.303 0.000 0.815 133 A HN 0.694 nan 8.150 nan 0.000 0.443 134 H N -2.921 116.203 119.070 0.091 0.000 2.389 134 H HA -0.195 4.361 4.556 -0.001 0.000 0.299 134 H C 1.980 177.382 175.328 0.122 0.000 1.081 134 H CA 1.637 57.729 56.048 0.073 0.000 1.345 134 H CB -0.204 29.568 29.762 0.017 0.000 1.393 134 H HN 0.684 nan 8.280 nan 0.000 0.520 135 W N 1.995 123.226 121.300 -0.114 0.000 2.325 135 W HA -0.209 4.450 4.660 -0.001 0.000 0.299 135 W C 1.545 177.904 176.519 -0.267 0.000 1.215 135 W CA 1.950 59.155 57.345 -0.234 0.000 1.244 135 W CB -0.659 28.670 29.460 -0.218 0.000 1.140 135 W HN 0.338 nan 8.180 nan 0.000 0.523 136 H N 0.223 119.248 119.070 -0.075 0.000 2.547 136 H HA 0.114 4.669 4.556 -0.001 0.000 0.266 136 H C 0.801 176.042 175.328 -0.145 0.000 0.988 136 H CA 0.931 56.860 56.048 -0.200 0.000 1.147 136 H CB -0.213 29.509 29.762 -0.066 0.000 1.365 136 H HN -0.081 nan 8.280 nan 0.000 0.589 137 K N 0.272 120.643 120.400 -0.047 0.000 3.071 137 K HA -0.186 4.133 4.320 -0.001 0.000 0.265 137 K C -0.805 175.825 176.600 0.049 0.000 1.060 137 K CA 0.503 56.772 56.287 -0.030 0.000 0.767 137 K CB -1.790 30.662 32.500 -0.081 0.000 1.241 137 K HN 0.413 nan 8.250 nan 0.000 0.486 138 I N 1.105 121.736 120.570 0.102 0.000 2.377 138 I HA 0.216 4.386 4.170 -0.001 0.000 0.293 138 I C -2.025 174.159 176.117 0.113 0.000 0.987 138 I CA -2.652 58.708 61.300 0.100 0.000 1.185 138 I CB 1.314 39.376 38.000 0.103 0.000 1.341 138 I HN -0.206 nan 8.210 nan 0.000 0.455 139 P HA -0.063 nan 4.420 nan 0.000 0.261 139 P C -1.369 175.896 177.300 -0.058 0.000 1.183 139 P CA 0.420 63.501 63.100 -0.032 0.000 0.761 139 P CB 0.074 31.770 31.700 -0.007 0.000 0.785 140 Y N 3.947 124.059 120.300 -0.313 0.000 2.377 140 Y HA 0.496 5.045 4.550 -0.001 0.000 0.339 140 Y C -1.068 174.536 175.900 -0.493 0.000 1.011 140 Y CA -0.613 57.341 58.100 -0.244 0.000 1.093 140 Y CB 1.112 39.506 38.460 -0.111 0.000 1.201 140 Y HN 0.319 nan 8.280 nan 0.000 0.455 141 Y N 4.940 124.851 120.300 -0.648 0.000 2.338 141 Y HA 0.283 4.832 4.550 -0.001 0.000 0.333 141 Y C -0.840 174.492 175.900 -0.947 0.000 0.968 141 Y CA -0.883 56.772 58.100 -0.741 0.000 1.123 141 Y CB 1.007 38.962 38.460 -0.840 0.000 1.165 141 Y HN 0.633 nan 8.280 nan 0.000 0.452 142 H N 4.159 122.875 119.070 -0.589 0.000 2.623 142 H HA 0.457 5.012 4.556 -0.001 0.000 0.299 142 H C -1.895 173.266 175.328 -0.279 0.000 1.052 142 H CA -1.792 54.056 56.048 -0.332 0.000 1.231 142 H CB 0.111 29.886 29.762 0.022 0.000 1.389 142 H HN 0.379 nan 8.280 nan 0.000 0.469 143 F N 4.203 124.100 119.950 -0.089 0.000 2.359 143 F HA 0.486 5.013 4.527 -0.001 0.000 0.370 143 F C 0.594 176.289 175.800 -0.175 0.000 1.077 143 F CA -0.888 57.007 58.000 -0.175 0.000 1.136 143 F CB 0.159 39.117 39.000 -0.069 0.000 1.387 143 F HN 0.697 nan 8.300 nan 0.000 0.468 144 A N 2.432 125.142 122.820 -0.185 0.000 2.483 144 A HA 0.371 4.690 4.320 -0.001 0.000 0.238 144 A C -0.373 177.215 177.584 0.007 0.000 1.070 144 A CA -0.305 51.703 52.037 -0.049 0.000 0.770 144 A CB 0.263 19.235 19.000 -0.047 0.000 1.008 144 A HN 0.661 nan 8.150 nan 0.000 0.497 145 L N 1.746 122.975 121.223 0.010 0.000 2.260 145 L HA 0.374 4.714 4.340 -0.001 0.000 0.289 145 L C -0.390 176.488 176.870 0.013 0.000 1.057 145 L CA -0.173 54.673 54.840 0.010 0.000 0.811 145 L CB 0.909 42.968 42.059 -0.000 0.000 1.184 145 L HN 0.657 nan 8.230 nan 0.000 0.429 146 D N 7.322 127.726 120.400 0.007 0.000 2.380 146 D HA 0.300 4.939 4.640 -0.001 0.000 0.230 146 D C -1.732 174.571 176.300 0.006 0.000 1.154 146 D CA -2.150 51.854 54.000 0.008 0.000 0.859 146 D CB 1.535 42.336 40.800 0.002 0.000 1.045 146 D HN 0.376 nan 8.370 nan 0.000 0.495 147 P HA -0.129 nan 4.420 nan 0.000 0.222 147 P C 0.714 178.017 177.300 0.005 0.000 1.147 147 P CA 0.885 63.990 63.100 0.008 0.000 0.790 147 P CB 0.335 32.042 31.700 0.011 0.000 0.780 148 K N -0.825 119.577 120.400 0.004 0.000 2.366 148 K HA -0.041 4.278 4.320 -0.001 0.000 0.198 148 K C 0.432 177.030 176.600 -0.003 0.000 1.044 148 K CA 0.647 56.935 56.287 0.001 0.000 0.973 148 K CB -0.029 32.472 32.500 0.002 0.000 0.767 148 K HN 0.032 nan 8.250 nan 0.000 0.475 149 D N 0.529 120.926 120.400 -0.005 0.000 2.613 149 D HA 0.065 4.704 4.640 -0.001 0.000 0.312 149 D C 0.490 176.782 176.300 -0.013 0.000 1.202 149 D CA -0.083 53.911 54.000 -0.011 0.000 0.825 149 D CB 0.710 41.500 40.800 -0.016 0.000 1.113 149 D HN -0.229 nan 8.370 nan 0.000 0.502 150 K N 1.250 121.645 120.400 -0.007 0.000 2.147 150 K HA 0.019 4.339 4.320 -0.001 0.000 0.205 150 K C -1.130 175.462 176.600 -0.013 0.000 1.049 150 K CA 1.260 57.544 56.287 -0.004 0.000 0.936 150 K CB -0.526 31.974 32.500 0.001 0.000 0.722 150 K HN 0.236 nan 8.250 nan 0.000 0.446 151 P HA 0.013 nan 4.420 nan 0.000 0.221 151 P C 1.087 178.359 177.300 -0.047 0.000 1.150 151 P CA 1.444 64.527 63.100 -0.028 0.000 0.800 151 P CB -0.111 31.575 31.700 -0.023 0.000 0.787 152 G N -0.208 108.563 108.800 -0.048 0.000 2.394 152 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.215 152 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.215 152 G C 1.673 176.509 174.900 -0.106 0.000 1.165 152 G CA 0.347 45.404 45.100 -0.072 0.000 0.784 152 G HN 0.209 nan 8.290 nan 0.000 0.535 153 Q N 0.500 120.256 119.800 -0.074 0.000 2.079 153 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 153 Q C 2.309 178.247 176.000 -0.103 0.000 0.974 153 Q CA 1.299 57.057 55.803 -0.076 0.000 0.840 153 Q CB -0.173 28.567 28.738 0.003 0.000 0.898 153 Q HN 0.622 nan 8.270 nan 0.000 0.430 154 E N -0.125 120.036 120.200 -0.065 0.000 2.274 154 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 154 E C 2.024 178.558 176.600 -0.111 0.000 0.996 154 E CA 0.310 56.672 56.400 -0.064 0.000 0.840 154 E CB -0.034 29.648 29.700 -0.030 0.000 0.772 154 E HN 0.205 nan 8.360 nan 0.000 0.491 155 R N 1.634 122.054 120.500 -0.134 0.000 2.092 155 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 155 R C 1.865 178.023 176.300 -0.237 0.000 1.119 155 R CA 1.262 57.273 56.100 -0.148 0.000 0.970 155 R CB 0.177 30.402 30.300 -0.126 0.000 0.864 155 R HN -0.036 nan 8.270 nan 0.000 0.440 156 K N -0.280 119.885 120.400 -0.392 0.000 2.103 156 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 156 K C 1.986 178.200 176.600 -0.643 0.000 1.052 156 K CA 1.197 57.047 56.287 -0.729 0.000 0.945 156 K CB 0.104 31.773 32.500 -1.385 0.000 0.722 156 K HN 0.018 nan 8.250 nan 0.000 0.443 157 V N 1.626 121.325 119.914 -0.359 0.000 2.295 157 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 157 V C 2.138 178.169 176.094 -0.105 0.000 1.049 157 V CA 1.407 63.657 62.300 -0.083 0.000 1.024 157 V CB -0.315 31.482 31.823 -0.042 0.000 0.648 157 V HN 0.224 nan 8.190 nan 0.000 0.447 158 L N -0.294 120.860 121.223 -0.115 0.000 2.275 158 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 158 L C 2.392 179.223 176.870 -0.066 0.000 1.119 158 L CA 1.801 56.598 54.840 -0.071 0.000 0.790 158 L CB -0.674 41.352 42.059 -0.056 0.000 0.919 158 L HN 0.397 nan 8.230 nan 0.000 0.443 159 Q N -1.254 118.474 119.800 -0.120 0.000 2.016 159 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 159 Q C 2.136 178.073 176.000 -0.105 0.000 0.978 159 Q CA 2.124 57.860 55.803 -0.112 0.000 0.833 159 Q CB -0.029 28.614 28.738 -0.159 0.000 0.895 159 Q HN 0.389 nan 8.270 nan 0.000 0.427 160 V N 1.321 121.143 119.914 -0.153 0.000 2.282 160 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 160 V C 2.318 178.359 176.094 -0.089 0.000 1.057 160 V CA 1.876 64.056 62.300 -0.199 0.000 1.032 160 V CB -0.573 31.044 31.823 -0.342 0.000 0.645 160 V HN 0.418 nan 8.190 nan 0.000 0.447 161 I N -0.354 120.191 120.570 -0.042 0.000 2.264 161 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 161 I C 2.532 178.688 176.117 0.065 0.000 1.111 161 I CA 1.774 63.096 61.300 0.037 0.000 1.382 161 I CB -0.323 37.721 38.000 0.074 0.000 1.060 161 I HN 0.413 nan 8.210 nan 0.000 0.418 162 E N 0.431 120.653 120.200 0.036 0.000 2.051 162 E HA -0.173 4.177 4.350 -0.001 0.000 0.189 162 E C 2.100 178.705 176.600 0.009 0.000 0.979 162 E CA 0.817 57.234 56.400 0.029 0.000 0.803 162 E CB 0.024 29.735 29.700 0.018 0.000 0.761 162 E HN 0.442 nan 8.360 nan 0.000 0.451 163 E N 0.018 120.214 120.200 -0.006 0.000 2.110 163 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 163 E C 2.138 178.747 176.600 0.014 0.000 0.988 163 E CA 1.688 58.087 56.400 -0.001 0.000 0.804 163 E CB -0.062 29.631 29.700 -0.012 0.000 0.745 163 E HN 0.325 nan 8.360 nan 0.000 0.458 164 T N -2.866 111.698 114.554 0.016 0.000 3.055 164 T HA 0.098 4.447 4.350 -0.001 0.000 0.265 164 T C 1.579 176.297 174.700 0.030 0.000 1.111 164 T CA 0.517 62.637 62.100 0.033 0.000 1.118 164 T CB 0.161 69.055 68.868 0.043 0.000 0.909 164 T HN 0.280 nan 8.240 nan 0.000 0.501 165 G N 1.472 110.287 108.800 0.026 0.000 2.176 165 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.252 165 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.252 165 G C 0.208 175.123 174.900 0.025 0.000 1.024 165 G CA -0.067 45.043 45.100 0.016 0.000 0.755 165 G HN 1.197 nan 8.290 nan 0.000 0.507 166 A N 0.154 123.010 122.820 0.060 0.000 2.477 166 A HA 0.587 4.907 4.320 -0.001 0.000 0.246 166 A C 1.175 178.828 177.584 0.116 0.000 1.078 166 A CA 0.865 52.960 52.037 0.097 0.000 0.770 166 A CB 0.251 19.327 19.000 0.127 0.000 1.011 166 A HN 1.084 nan 8.150 nan 0.000 0.494 167 E N 1.448 121.712 120.200 0.108 0.000 2.498 167 E HA 0.353 4.702 4.350 -0.001 0.000 0.203 167 E C -0.516 176.265 176.600 0.301 0.000 1.013 167 E CA -0.246 56.193 56.400 0.066 0.000 0.927 167 E CB 0.197 29.918 29.700 0.035 0.000 1.012 167 E HN 0.388 nan 8.360 nan 0.000 0.482 168 L N 1.097 122.515 121.223 0.324 0.000 2.493 168 L HA 0.396 4.736 4.340 -0.001 0.000 0.265 168 L C -1.671 175.286 176.870 0.146 0.000 0.954 168 L CA -0.931 54.064 54.840 0.259 0.000 0.844 168 L CB 2.431 44.541 42.059 0.085 0.000 1.302 168 L HN -0.097 nan 8.230 nan 0.000 0.405 169 V N 6.052 125.983 119.914 0.029 0.000 2.417 169 V HA 0.530 4.649 4.120 -0.001 0.000 0.291 169 V C -0.071 175.949 176.094 -0.124 0.000 1.024 169 V CA -0.373 61.870 62.300 -0.094 0.000 0.861 169 V CB 1.602 33.282 31.823 -0.239 0.000 0.985 169 V HN 0.591 nan 8.190 nan 0.000 0.436 170 I N 5.624 126.130 120.570 -0.107 0.000 2.362 170 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 170 I C -0.777 175.279 176.117 -0.103 0.000 0.994 170 I CA -0.617 60.618 61.300 -0.109 0.000 1.158 170 I CB 1.748 39.696 38.000 -0.087 0.000 1.315 170 I HN 0.395 nan 8.210 nan 0.000 0.451 171 L N 6.966 128.132 121.223 -0.094 0.000 2.328 171 L HA 0.337 4.676 4.340 -0.001 0.000 0.280 171 L C 0.770 177.639 176.870 -0.002 0.000 1.111 171 L CA 0.229 55.049 54.840 -0.032 0.000 0.909 171 L CB 0.794 42.855 42.059 0.003 0.000 1.277 171 L HN 0.658 nan 8.230 nan 0.000 0.433 172 A N 4.105 126.928 122.820 0.005 0.000 3.126 172 A HA 0.400 4.720 4.320 -0.001 0.000 0.268 172 A C 0.532 178.117 177.584 0.001 0.000 1.605 172 A CA -0.458 51.565 52.037 -0.024 0.000 1.305 172 A CB -0.561 18.413 19.000 -0.043 0.000 1.160 172 A HN 0.578 nan 8.150 nan 0.000 0.609 173 R N -1.129 119.397 120.500 0.043 0.000 3.423 173 R HA -0.208 4.131 4.340 -0.001 0.000 0.271 173 R C -0.389 176.000 176.300 0.148 0.000 1.093 173 R CA 0.744 56.900 56.100 0.093 0.000 0.730 173 R CB -2.856 27.482 30.300 0.064 0.000 1.190 173 R HN 0.767 nan 8.270 nan 0.000 0.437 177 V N 4.836 124.716 119.914 -0.057 0.000 2.529 177 V HA 0.132 4.251 4.120 -0.001 0.000 0.292 177 V C 0.522 176.638 176.094 0.037 0.000 1.028 177 V CA 0.184 62.485 62.300 0.001 0.000 1.074 177 V CB 0.122 31.945 31.823 0.001 0.000 0.958 177 V HN 0.628 nan 8.190 nan 0.000 0.481 178 L N 4.804 126.064 121.223 0.063 0.000 2.417 178 L HA 0.348 4.687 4.340 -0.001 0.000 0.268 178 L C 0.929 177.818 176.870 0.032 0.000 1.158 178 L CA 0.014 54.892 54.840 0.062 0.000 0.819 178 L CB 1.140 43.233 42.059 0.057 0.000 1.112 178 L HN 0.843 nan 8.230 nan 0.000 0.458 179 S N 1.413 117.125 115.700 0.021 0.000 2.603 179 S HA 0.280 4.750 4.470 -0.001 0.000 0.268 179 S C -1.901 172.704 174.600 0.008 0.000 1.317 179 S CA -1.175 57.032 58.200 0.012 0.000 1.012 179 S CB 1.175 64.379 63.200 0.006 0.000 0.926 179 S HN 0.408 nan 8.310 nan 0.000 0.539 180 P HA -0.086 nan 4.420 nan 0.000 0.217 180 P C 0.974 178.278 177.300 0.006 0.000 1.148 180 P CA 1.191 64.297 63.100 0.010 0.000 0.828 180 P CB 0.040 31.747 31.700 0.011 0.000 0.783 181 E N -0.901 119.301 120.200 0.003 0.000 2.047 181 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 181 E C 1.824 178.421 176.600 -0.005 0.000 0.987 181 E CA 0.779 57.180 56.400 0.002 0.000 0.799 181 E CB -1.208 28.491 29.700 -0.000 0.000 0.752 181 E HN 0.102 nan 8.360 nan 0.000 0.449 182 L N 0.059 121.273 121.223 -0.015 0.000 2.093 182 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 182 L C 1.930 178.765 176.870 -0.059 0.000 1.085 182 L CA 1.467 56.285 54.840 -0.038 0.000 0.755 182 L CB -0.519 41.516 42.059 -0.040 0.000 0.904 182 L HN 0.217 nan 8.230 nan 0.000 0.435 183 C N -0.360 118.919 119.300 -0.036 0.000 2.413 183 C HA -0.189 4.270 4.460 -0.001 0.000 0.277 183 C C 2.917 177.887 174.990 -0.034 0.000 1.228 183 C CA 1.241 60.236 59.018 -0.038 0.000 1.731 183 C CB -1.029 26.710 27.740 -0.001 0.000 2.042 183 C HN 0.598 nan 8.230 nan 0.000 0.468 184 R N 1.024 121.520 120.500 -0.006 0.000 2.091 184 R HA -0.213 4.127 4.340 -0.001 0.000 0.238 184 R C 2.340 178.657 176.300 0.029 0.000 1.136 184 R CA 2.147 58.256 56.100 0.016 0.000 0.959 184 R CB -0.386 29.928 30.300 0.022 0.000 0.856 184 R HN 0.434 nan 8.270 nan 0.000 0.437 185 R N 0.892 121.402 120.500 0.017 0.000 2.081 185 R HA -0.052 4.287 4.340 -0.001 0.000 0.235 185 R C 1.698 178.038 176.300 0.067 0.000 1.131 185 R CA 1.624 57.763 56.100 0.065 0.000 0.960 185 R CB -0.451 29.873 30.300 0.039 0.000 0.856 185 R HN 0.369 nan 8.270 nan 0.000 0.436 186 L N 1.022 122.121 121.223 -0.206 0.000 2.629 186 L HA 0.177 4.516 4.340 -0.001 0.000 0.230 186 L C 0.254 176.821 176.870 -0.505 0.000 1.151 186 L CA -0.341 54.057 54.840 -0.736 0.000 0.924 186 L CB -0.335 41.275 42.059 -0.749 0.000 1.137 186 L HN 0.245 nan 8.230 nan 0.000 0.457 187 D N 1.443 121.789 120.400 -0.090 0.000 2.472 187 D HA 0.039 4.678 4.640 -0.001 0.000 0.248 187 D C 1.194 177.546 176.300 0.085 0.000 1.174 187 D CA 1.377 55.379 54.000 0.004 0.000 0.883 187 D CB 1.010 41.844 40.800 0.056 0.000 1.149 187 D HN 0.401 nan 8.370 nan 0.000 0.488 188 G N 4.257 113.012 108.800 -0.075 0.000 2.176 188 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.253 188 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.253 188 G C 0.560 175.449 174.900 -0.018 0.000 0.979 188 G CA 0.448 45.393 45.100 -0.257 0.000 0.641 188 G HN 0.620 nan 8.290 nan 0.000 0.530 189 W N -1.082 120.168 121.300 -0.084 0.000 1.686 189 W HA 0.767 5.426 4.660 -0.001 0.000 0.263 189 W C -0.035 176.485 176.519 0.000 0.000 0.860 189 W CA -0.786 56.569 57.345 0.017 0.000 1.635 189 W CB -0.582 28.900 29.460 0.037 0.000 0.998 189 W HN 0.999 nan 8.180 nan 0.000 0.464 190 A N 2.324 125.064 122.820 -0.134 0.000 2.311 190 A HA 0.733 5.052 4.320 -0.001 0.000 0.306 190 A C -1.092 176.469 177.584 -0.038 0.000 1.189 190 A CA -0.535 51.389 52.037 -0.188 0.000 0.791 190 A CB 0.862 19.667 19.000 -0.325 0.000 1.172 190 A HN 0.246 nan 8.150 nan 0.000 0.481 191 I N 2.505 123.004 120.570 -0.118 0.000 2.354 191 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 191 I C -0.097 175.883 176.117 -0.228 0.000 0.989 191 I CA -0.555 60.626 61.300 -0.200 0.000 1.188 191 I CB 1.887 39.741 38.000 -0.243 0.000 1.342 191 I HN 0.750 nan 8.210 nan 0.000 0.457 192 N N 5.490 123.979 118.700 -0.353 0.000 2.335 192 N HA 0.665 5.404 4.740 -0.001 0.000 0.304 192 N C -1.495 173.845 175.510 -0.284 0.000 1.135 192 N CA -0.513 52.347 53.050 -0.316 0.000 0.817 192 N CB 1.857 40.111 38.487 -0.389 0.000 1.294 192 N HN 0.481 nan 8.380 nan 0.000 0.497 193 I N 1.761 122.270 120.570 -0.102 0.000 2.545 193 I HA 0.504 4.674 4.170 -0.001 0.000 0.292 193 I C -1.169 174.994 176.117 0.078 0.000 1.040 193 I CA -0.236 61.031 61.300 -0.054 0.000 1.068 193 I CB 1.257 39.241 38.000 -0.027 0.000 1.251 193 I HN 0.915 nan 8.210 nan 0.000 0.424 194 H N 2.974 122.110 119.070 0.110 0.000 2.960 194 H HA 0.643 5.198 4.556 -0.001 0.000 0.323 194 H C -1.200 174.171 175.328 0.072 0.000 1.326 194 H CA -0.953 55.143 56.048 0.079 0.000 1.124 194 H CB 0.508 30.267 29.762 -0.007 0.000 1.853 194 H HN 0.659 nan 8.280 nan 0.000 0.536 195 H N -0.443 118.840 119.070 0.356 0.000 2.607 195 H HA 0.768 5.323 4.556 -0.001 0.000 0.367 195 H C -0.782 174.699 175.328 0.256 0.000 1.181 195 H CA -0.474 55.721 56.048 0.245 0.000 1.402 195 H CB 0.951 30.826 29.762 0.188 0.000 1.474 195 H HN 0.581 nan 8.280 nan 0.000 0.596 196 S N 2.231 118.095 115.700 0.273 0.000 2.677 196 S HA 0.354 4.823 4.470 -0.001 0.000 0.283 196 S C -1.173 173.521 174.600 0.156 0.000 1.159 196 S CA -0.875 57.427 58.200 0.170 0.000 1.001 196 S CB 0.886 64.144 63.200 0.096 0.000 1.032 196 S HN 0.414 nan 8.310 nan 0.000 0.487 197 L N 2.706 124.002 121.223 0.121 0.000 2.313 197 L HA 0.767 5.106 4.340 -0.001 0.000 0.268 197 L C 0.852 177.683 176.870 -0.066 0.000 1.010 197 L CA -0.596 54.293 54.840 0.082 0.000 0.814 197 L CB 0.555 42.744 42.059 0.217 0.000 1.304 197 L HN 0.672 nan 8.230 nan 0.000 0.441 201 F N 1.110 121.065 119.950 0.008 0.000 2.745 201 F HA 0.602 5.128 4.527 -0.001 0.000 0.343 201 F C 0.340 176.145 175.800 0.009 0.000 1.196 201 F CA -1.251 56.752 58.000 0.005 0.000 1.021 201 F CB 1.469 40.464 39.000 -0.007 0.000 1.297 201 F HN 0.132 nan 8.300 nan 0.000 0.486 202 K N 1.865 122.364 120.400 0.165 0.000 2.339 202 K HA 0.746 5.065 4.320 -0.001 0.000 0.286 202 K C 0.772 177.427 176.600 0.091 0.000 1.050 202 K CA 0.192 56.536 56.287 0.094 0.000 0.956 202 K CB 0.206 32.738 32.500 0.054 0.000 0.990 202 K HN 1.591 nan 8.250 nan 0.000 0.475 203 G N 0.277 109.120 108.800 0.071 0.000 2.464 203 G HA2 0.346 4.305 3.960 -0.001 0.000 0.216 203 G HA3 0.346 4.305 3.960 -0.001 0.000 0.216 203 G C 0.461 175.385 174.900 0.040 0.000 1.186 203 G CA 0.167 45.295 45.100 0.048 0.000 1.010 203 G HN 2.009 nan 8.290 nan 0.000 0.585 204 A N 0.379 123.209 122.820 0.018 0.000 2.488 204 A HA 0.564 4.883 4.320 -0.001 0.000 0.249 204 A C 1.015 178.587 177.584 -0.021 0.000 1.083 204 A CA 1.455 53.488 52.037 -0.006 0.000 0.768 204 A CB -0.475 18.511 19.000 -0.023 0.000 1.017 204 A HN 1.681 nan 8.150 nan 0.000 0.496 205 K N 1.456 121.841 120.400 -0.025 0.000 4.361 205 K HA -0.133 4.187 4.320 -0.001 0.000 0.294 205 K C -2.296 174.301 176.600 -0.004 0.000 0.970 205 K CA 0.592 56.868 56.287 -0.020 0.000 0.913 205 K CB -1.021 31.374 32.500 -0.174 0.000 1.583 205 K HN 0.572 nan 8.250 nan 0.000 0.438 206 P HA -0.159 nan 4.420 nan 0.000 0.219 206 P C 0.943 178.043 177.300 -0.334 0.000 1.150 206 P CA 1.134 64.118 63.100 -0.193 0.000 0.814 206 P CB 0.030 31.573 31.700 -0.262 0.000 0.787 207 Y N -1.013 119.242 120.300 -0.076 0.000 2.242 207 Y HA -0.147 4.402 4.550 -0.001 0.000 0.291 207 Y C 2.775 178.631 175.900 -0.074 0.000 1.137 207 Y CA 1.230 59.285 58.100 -0.076 0.000 1.181 207 Y CB -1.299 37.122 38.460 -0.065 0.000 0.989 207 Y HN 0.191 nan 8.280 nan 0.000 0.527 208 H N -0.399 118.688 119.070 0.028 0.000 2.389 208 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 208 H C 1.862 177.152 175.328 -0.063 0.000 1.081 208 H CA 1.531 57.590 56.048 0.019 0.000 1.345 208 H CB 0.011 29.773 29.762 0.000 0.000 1.393 208 H HN 0.498 nan 8.280 nan 0.000 0.520 209 Q N 0.255 119.967 119.800 -0.147 0.000 2.124 209 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 209 Q C 2.542 178.060 176.000 -0.804 0.000 0.977 209 Q CA 1.001 56.516 55.803 -0.480 0.000 0.850 209 Q CB 0.026 28.345 28.738 -0.699 0.000 0.901 209 Q HN 0.386 nan 8.270 nan 0.000 0.429 210 A N 0.113 122.449 122.820 -0.807 0.000 1.929 210 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 210 A C 1.861 179.402 177.584 -0.071 0.000 1.176 210 A CA 1.046 52.837 52.037 -0.409 0.000 0.628 210 A CB -0.738 18.230 19.000 -0.054 0.000 0.816 210 A HN 0.494 nan 8.150 nan 0.000 0.444 211 Y N 1.686 121.915 120.300 -0.118 0.000 2.097 211 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 211 Y C 2.125 178.004 175.900 -0.034 0.000 1.152 211 Y CA 2.267 60.335 58.100 -0.054 0.000 1.136 211 Y CB -0.311 38.113 38.460 -0.061 0.000 0.975 211 Y HN 0.323 nan 8.280 nan 0.000 0.498 212 N N 0.457 119.091 118.700 -0.111 0.000 2.223 212 N HA -0.157 4.582 4.740 -0.001 0.000 0.185 212 N C 1.719 177.144 175.510 -0.143 0.000 1.016 212 N CA 1.446 54.405 53.050 -0.151 0.000 0.863 212 N CB -0.370 38.112 38.487 -0.009 0.000 0.983 212 N HN 0.245 nan 8.380 nan 0.000 0.429 213 K N 0.466 120.813 120.400 -0.088 0.000 2.288 213 K HA 0.029 4.349 4.320 -0.001 0.000 0.201 213 K C 0.620 177.213 176.600 -0.011 0.000 1.048 213 K CA 0.811 57.108 56.287 0.017 0.000 0.956 213 K CB -0.366 32.251 32.500 0.195 0.000 0.746 213 K HN 0.202 nan 8.250 nan 0.000 0.461 214 G N 0.641 109.390 108.800 -0.085 0.000 2.171 214 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.238 214 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.238 214 G C 0.063 174.956 174.900 -0.011 0.000 1.039 214 G CA 0.163 45.210 45.100 -0.089 0.000 0.759 214 G HN 0.550 nan 8.290 nan 0.000 0.501 215 V N -3.075 116.861 119.914 0.037 0.000 3.139 215 V HA 0.688 4.808 4.120 -0.001 0.000 0.307 215 V C 0.597 176.708 176.094 0.029 0.000 1.095 215 V CA -0.442 61.898 62.300 0.066 0.000 1.160 215 V CB 1.180 33.084 31.823 0.134 0.000 1.003 215 V HN 0.311 nan 8.190 nan 0.000 0.489 219 G N 0.454 109.333 108.800 0.131 0.000 2.798 219 G HA2 1.140 5.099 3.960 -0.001 0.000 0.286 219 G HA3 1.140 5.099 3.960 -0.001 0.000 0.286 219 G C -0.723 174.257 174.900 0.134 0.000 1.389 219 G CA -0.281 44.882 45.100 0.104 0.000 0.894 219 G HN 2.256 nan 8.290 nan 0.000 0.488 220 A N -1.118 121.751 122.820 0.083 0.000 2.609 220 A HA 0.879 5.199 4.320 -0.001 0.000 0.291 220 A C -0.895 176.673 177.584 -0.026 0.000 1.096 220 A CA -0.539 51.533 52.037 0.058 0.000 0.684 220 A CB 1.684 20.732 19.000 0.080 0.000 1.282 220 A HN 0.999 nan 8.150 nan 0.000 0.412 221 T N 1.137 115.606 114.554 -0.141 0.000 2.949 221 T HA 0.642 4.991 4.350 -0.001 0.000 0.300 221 T C -0.351 174.235 174.700 -0.189 0.000 0.988 221 T CA 0.252 62.242 62.100 -0.182 0.000 0.993 221 T CB 1.335 70.047 68.868 -0.260 0.000 0.984 221 T HN 1.481 nan 8.240 nan 0.000 0.442 222 A N 3.766 126.531 122.820 -0.091 0.000 2.290 222 A HA 0.809 5.128 4.320 -0.001 0.000 0.310 222 A C -0.320 177.239 177.584 -0.041 0.000 1.202 222 A CA -0.450 51.527 52.037 -0.100 0.000 0.837 222 A CB -0.016 18.911 19.000 -0.122 0.000 1.139 222 A HN 1.087 nan 8.150 nan 0.000 0.509 223 H N -0.908 118.053 119.070 -0.181 0.000 3.016 223 H HA 0.650 5.205 4.556 -0.001 0.000 0.362 223 H C -1.666 173.577 175.328 -0.140 0.000 1.233 223 H CA -0.950 55.005 56.048 -0.156 0.000 1.124 223 H CB 0.295 30.030 29.762 -0.045 0.000 1.850 223 H HN 0.439 nan 8.280 nan 0.000 0.549 224 Y N 0.784 121.126 120.300 0.070 0.000 2.379 224 Y HA 0.157 4.706 4.550 -0.001 0.000 0.337 224 Y C 0.671 176.603 175.900 0.052 0.000 1.238 224 Y CA -0.471 57.637 58.100 0.013 0.000 1.405 224 Y CB 0.532 39.036 38.460 0.073 0.000 1.310 224 Y HN 0.463 nan 8.280 nan 0.000 0.569 225 I N 4.282 124.945 120.570 0.155 0.000 2.371 225 I HA 0.102 4.272 4.170 -0.001 0.000 0.290 225 I C -0.157 176.021 176.117 0.102 0.000 1.028 225 I CA -0.151 61.205 61.300 0.093 0.000 1.345 225 I CB 0.429 38.418 38.000 -0.019 0.000 1.407 225 I HN 0.809 nan 8.210 nan 0.000 0.501 226 N N 4.884 123.658 118.700 0.124 0.000 3.278 226 N HA 0.248 4.987 4.740 -0.001 0.000 0.307 226 N C 0.226 175.778 175.510 0.069 0.000 1.551 226 N CA -0.674 52.425 53.050 0.082 0.000 0.794 226 N CB 0.050 38.591 38.487 0.089 0.000 1.770 226 N HN 0.158 nan 8.380 nan 0.000 0.612 227 N N -0.348 118.382 118.700 0.050 0.000 2.258 227 N HA -0.094 4.645 4.740 -0.001 0.000 0.187 227 N C -0.871 174.662 175.510 0.038 0.000 1.012 227 N CA 1.064 54.137 53.050 0.038 0.000 0.870 227 N CB -0.535 37.970 38.487 0.030 0.000 0.977 227 N HN 0.561 nan 8.380 nan 0.000 0.434 228 D N 1.059 121.486 120.400 0.044 0.000 2.317 228 D HA 0.032 4.672 4.640 -0.001 0.000 0.252 228 D C 0.218 176.542 176.300 0.039 0.000 1.174 228 D CA -0.447 53.571 54.000 0.030 0.000 0.866 228 D CB 0.938 41.750 40.800 0.020 0.000 1.127 228 D HN -0.030 nan 8.370 nan 0.000 0.467 229 L N 3.547 124.782 121.223 0.020 0.000 2.462 229 L HA 0.025 4.364 4.340 -0.001 0.000 0.272 229 L C 0.522 177.384 176.870 -0.013 0.000 1.166 229 L CA 0.309 55.163 54.840 0.022 0.000 0.880 229 L CB -0.207 41.851 42.059 -0.001 0.000 1.142 229 L HN 0.343 nan 8.230 nan 0.000 0.473 230 D N 2.073 122.512 120.400 0.064 0.000 3.039 230 D HA -0.191 4.448 4.640 -0.001 0.000 0.222 230 D C 0.200 176.363 176.300 -0.229 0.000 1.179 230 D CA 1.195 55.192 54.000 -0.005 0.000 0.880 230 D CB -0.281 40.272 40.800 -0.410 0.000 1.115 230 D HN 0.661 nan 8.370 nan 0.000 0.416 231 E N -0.787 119.310 120.200 -0.171 0.000 2.449 231 E HA 0.766 5.116 4.350 -0.001 0.000 0.254 231 E C 0.880 177.430 176.600 -0.083 0.000 0.907 231 E CA -0.096 56.180 56.400 -0.206 0.000 0.840 231 E CB 1.178 30.828 29.700 -0.083 0.000 1.459 231 E HN 0.206 nan 8.360 nan 0.000 0.407 232 G N 0.519 109.321 108.800 0.003 0.000 2.619 232 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.686 232 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.686 232 G C -2.880 172.124 174.900 0.172 0.000 1.256 232 G CA -1.154 44.028 45.100 0.137 0.000 0.826 232 G HN 0.301 nan 8.290 nan 0.000 0.619 233 P HA 0.199 nan 4.420 nan 0.000 0.256 233 P C 0.437 177.851 177.300 0.191 0.000 1.173 233 P CA 0.249 63.483 63.100 0.222 0.000 0.768 233 P CB 0.110 32.008 31.700 0.330 0.000 0.758 234 I N 4.482 125.117 120.570 0.107 0.000 2.471 234 I HA 0.057 4.226 4.170 -0.001 0.000 0.286 234 I C 1.706 177.842 176.117 0.032 0.000 1.079 234 I CA 0.197 61.534 61.300 0.061 0.000 1.398 234 I CB 0.582 38.596 38.000 0.023 0.000 1.403 234 I HN 0.376 nan 8.210 nan 0.000 0.530 235 I N 5.099 125.659 120.570 -0.016 0.000 3.039 235 I HA 0.283 4.453 4.170 -0.001 0.000 0.270 235 I C 0.812 176.964 176.117 0.059 0.000 1.150 235 I CA 0.307 61.596 61.300 -0.019 0.000 1.448 235 I CB 0.205 38.118 38.000 -0.145 0.000 1.197 235 I HN 0.624 nan 8.210 nan 0.000 0.450 236 A N 0.625 123.464 122.820 0.033 0.000 2.574 236 A HA 0.735 5.054 4.320 -0.001 0.000 0.297 236 A C -1.281 176.310 177.584 0.012 0.000 1.062 236 A CA -0.442 51.632 52.037 0.061 0.000 0.686 236 A CB 1.575 20.617 19.000 0.071 0.000 1.285 236 A HN 0.152 nan 8.150 nan 0.000 0.403 237 Q N -0.076 119.735 119.800 0.019 0.000 2.421 237 Q HA 0.710 5.049 4.340 -0.001 0.000 0.280 237 Q C -0.284 175.725 176.000 0.014 0.000 1.085 237 Q CA -0.812 54.994 55.803 0.005 0.000 0.807 237 Q CB 2.884 31.623 28.738 0.002 0.000 1.405 237 Q HN 1.246 nan 8.270 nan 0.000 0.419 238 G N -0.084 108.724 108.800 0.014 0.000 2.660 238 G HA2 0.678 4.637 3.960 -0.001 0.000 0.290 238 G HA3 0.678 4.637 3.960 -0.001 0.000 0.290 238 G C -1.371 173.544 174.900 0.026 0.000 1.432 238 G CA -0.437 44.674 45.100 0.018 0.000 0.807 238 G HN 0.564 nan 8.290 nan 0.000 0.485 239 V N -2.439 117.489 119.914 0.023 0.000 3.160 239 V HA 0.971 5.090 4.120 -0.001 0.000 0.310 239 V C -1.181 174.923 176.094 0.017 0.000 1.181 239 V CA -1.191 61.125 62.300 0.027 0.000 1.047 239 V CB 2.036 33.872 31.823 0.022 0.000 1.068 239 V HN 0.879 nan 8.190 nan 0.000 0.441 240 E N 0.726 120.933 120.200 0.011 0.000 2.256 240 E HA 0.628 4.977 4.350 -0.001 0.000 0.268 240 E C -1.145 175.431 176.600 -0.039 0.000 0.877 240 E CA -0.616 55.777 56.400 -0.011 0.000 0.757 240 E CB 2.160 31.852 29.700 -0.012 0.000 1.183 240 E HN 0.808 nan 8.360 nan 0.000 0.418 241 V N 4.673 124.557 119.914 -0.050 0.000 2.585 241 V HA 0.283 4.402 4.120 -0.001 0.000 0.296 241 V C 0.231 176.220 176.094 -0.175 0.000 1.035 241 V CA 0.189 62.444 62.300 -0.074 0.000 1.084 241 V CB 0.561 32.357 31.823 -0.045 0.000 0.953 241 V HN 0.553 nan 8.190 nan 0.000 0.483 242 V N 1.981 121.770 119.914 -0.209 0.000 3.102 242 V HA 1.006 5.125 4.120 -0.001 0.000 0.312 242 V C -0.968 175.010 176.094 -0.194 0.000 1.135 242 V CA -0.869 61.177 62.300 -0.423 0.000 1.022 242 V CB 2.352 33.909 31.823 -0.443 0.000 1.056 242 V HN 0.871 nan 8.190 nan 0.000 0.436 243 D N -0.989 119.342 120.400 -0.115 0.000 2.732 243 D HA 0.361 5.001 4.640 -0.001 0.000 0.292 243 D C 1.079 177.340 176.300 -0.065 0.000 1.135 243 D CA 0.067 54.035 54.000 -0.053 0.000 1.071 243 D CB 0.371 41.100 40.800 -0.118 0.000 1.457 243 D HN 0.803 nan 8.370 nan 0.000 0.547 244 H N -0.753 118.321 119.070 0.007 0.000 2.460 244 H HA -0.126 4.429 4.556 -0.001 0.000 0.297 244 H C 1.217 176.471 175.328 -0.122 0.000 1.103 244 H CA 1.852 57.869 56.048 -0.051 0.000 1.292 244 H CB -0.532 29.194 29.762 -0.059 0.000 1.376 244 H HN 0.358 nan 8.280 nan 0.000 0.531 245 S N 0.330 115.704 115.700 -0.543 0.000 2.515 245 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 245 S C 0.321 174.618 174.600 -0.503 0.000 0.987 245 S CA -0.059 57.871 58.200 -0.451 0.000 0.936 245 S CB -0.701 62.257 63.200 -0.404 0.000 0.766 245 S HN 0.484 nan 8.310 nan 0.000 0.528 246 H N 1.426 120.305 119.070 -0.319 0.000 3.004 246 H HA 0.411 4.966 4.556 -0.001 0.000 0.267 246 H C -0.377 174.831 175.328 -0.199 0.000 1.165 246 H CA -0.408 55.520 56.048 -0.200 0.000 1.450 246 H CB -0.280 29.421 29.762 -0.102 0.000 1.488 246 H HN 0.270 nan 8.280 nan 0.000 0.478 247 Y N 3.836 124.113 120.300 -0.039 0.000 2.258 247 Y HA 0.040 4.590 4.550 -0.001 0.000 0.345 247 Y C -0.900 174.786 175.900 -0.356 0.000 1.303 247 Y CA -2.136 55.774 58.100 -0.317 0.000 1.537 247 Y CB -0.212 38.057 38.460 -0.318 0.000 1.383 247 Y HN 0.516 nan 8.280 nan 0.000 0.606 248 P HA -0.211 nan 4.420 nan 0.000 0.216 248 P C 1.044 178.176 177.300 -0.280 0.000 1.157 248 P CA 2.001 64.834 63.100 -0.445 0.000 0.880 248 P CB 0.298 31.447 31.700 -0.918 0.000 0.791 249 E N -0.795 119.276 120.200 -0.215 0.000 2.274 249 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 249 E C 1.494 178.017 176.600 -0.129 0.000 0.996 249 E CA 0.837 57.145 56.400 -0.154 0.000 0.840 249 E CB -0.719 28.915 29.700 -0.111 0.000 0.772 249 E HN 0.418 nan 8.360 nan 0.000 0.491 250 D N 0.725 121.081 120.400 -0.073 0.000 2.149 250 D HA -0.075 4.565 4.640 -0.001 0.000 0.201 250 D C 2.197 178.496 176.300 -0.003 0.000 0.972 250 D CA 0.489 54.482 54.000 -0.012 0.000 0.835 250 D CB -0.024 40.788 40.800 0.020 0.000 0.966 250 D HN 0.197 nan 8.370 nan 0.000 0.476 251 L N 0.677 121.870 121.223 -0.050 0.000 2.056 251 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 251 L C 2.587 179.200 176.870 -0.428 0.000 1.078 251 L CA 0.646 55.425 54.840 -0.102 0.000 0.749 251 L CB -0.297 41.787 42.059 0.042 0.000 0.901 251 L HN -0.022 nan 8.230 nan 0.000 0.433 252 I N -0.023 120.186 120.570 -0.601 0.000 2.208 252 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 252 I C 2.795 178.608 176.117 -0.506 0.000 1.097 252 I CA 1.206 61.986 61.300 -0.868 0.000 1.363 252 I CB -0.435 37.259 38.000 -0.509 0.000 1.051 252 I HN 0.209 nan 8.210 nan 0.000 0.413 253 A N 0.593 123.237 122.820 -0.294 0.000 1.902 253 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 253 A C 2.323 179.812 177.584 -0.158 0.000 1.181 253 A CA 1.392 53.311 52.037 -0.196 0.000 0.623 253 A CB -0.298 18.633 19.000 -0.116 0.000 0.818 253 A HN 0.201 nan 8.150 nan 0.000 0.443 254 K N -0.487 119.838 120.400 -0.125 0.000 2.057 254 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 254 K C 2.176 178.737 176.600 -0.065 0.000 1.050 254 K CA 1.141 57.384 56.287 -0.074 0.000 0.935 254 K CB -1.088 31.369 32.500 -0.070 0.000 0.715 254 K HN 0.456 nan 8.250 nan 0.000 0.439 255 G N 2.123 110.853 108.800 -0.117 0.000 2.574 255 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.220 255 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.220 255 G C 1.681 176.576 174.900 -0.010 0.000 1.173 255 G CA 1.054 46.155 45.100 0.002 0.000 0.772 255 G HN 0.311 nan 8.290 nan 0.000 0.585 256 R N 0.266 120.659 120.500 -0.178 0.000 2.073 256 R HA -0.060 4.279 4.340 -0.001 0.000 0.234 256 R C 2.354 178.644 176.300 -0.015 0.000 1.134 256 R CA 1.423 57.360 56.100 -0.272 0.000 0.952 256 R CB -0.445 29.516 30.300 -0.565 0.000 0.850 256 R HN 0.278 nan 8.270 nan 0.000 0.433 257 D N 0.834 121.217 120.400 -0.028 0.000 2.116 257 D HA -0.200 4.439 4.640 -0.001 0.000 0.193 257 D C 1.763 178.090 176.300 0.046 0.000 0.998 257 D CA 1.181 55.191 54.000 0.016 0.000 0.836 257 D CB -0.245 40.553 40.800 -0.003 0.000 0.951 257 D HN 0.115 nan 8.370 nan 0.000 0.449 258 I N 1.004 121.604 120.570 0.049 0.000 2.500 258 I HA -0.140 4.029 4.170 -0.001 0.000 0.252 258 I C 1.896 178.059 176.117 0.077 0.000 1.142 258 I CA 1.070 62.404 61.300 0.057 0.000 1.451 258 I CB -0.153 37.884 38.000 0.061 0.000 1.093 258 I HN -0.044 nan 8.210 nan 0.000 0.430 259 E N -0.376 119.898 120.200 0.122 0.000 2.058 259 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 259 E C 2.382 179.047 176.600 0.109 0.000 0.997 259 E CA 1.906 58.393 56.400 0.145 0.000 0.801 259 E CB -0.403 29.458 29.700 0.268 0.000 0.746 259 E HN 0.545 nan 8.360 nan 0.000 0.450 260 C N 0.495 119.880 119.300 0.142 0.000 2.413 260 C HA -0.161 4.298 4.460 -0.001 0.000 0.277 260 C C 2.691 177.704 174.990 0.038 0.000 1.228 260 C CA 0.494 59.568 59.018 0.093 0.000 1.731 260 C CB -0.895 26.914 27.740 0.116 0.000 2.042 260 C HN 0.415 nan 8.230 nan 0.000 0.468 261 L N 0.648 121.890 121.223 0.033 0.000 2.012 261 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 261 L C 2.588 179.442 176.870 -0.028 0.000 1.073 261 L CA 2.279 57.121 54.840 0.004 0.000 0.748 261 L CB -0.886 41.178 42.059 0.010 0.000 0.891 261 L HN 0.342 nan 8.230 nan 0.000 0.431 262 T N -0.555 113.988 114.554 -0.018 0.000 2.777 262 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 262 T C 1.744 176.399 174.700 -0.076 0.000 1.040 262 T CA 1.409 63.483 62.100 -0.043 0.000 1.141 262 T CB -0.345 68.511 68.868 -0.020 0.000 0.868 262 T HN 0.248 nan 8.240 nan 0.000 0.444 263 L N 1.613 122.801 121.223 -0.059 0.000 2.046 263 L HA 0.105 4.444 4.340 -0.001 0.000 0.208 263 L C 2.564 179.372 176.870 -0.104 0.000 1.077 263 L CA 1.831 56.621 54.840 -0.083 0.000 0.747 263 L CB -1.049 40.974 42.059 -0.060 0.000 0.896 263 L HN 0.215 nan 8.230 nan 0.000 0.432 264 A N -0.505 122.263 122.820 -0.086 0.000 1.930 264 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 264 A C 2.402 179.884 177.584 -0.170 0.000 1.175 264 A CA 1.586 53.566 52.037 -0.095 0.000 0.627 264 A CB -0.494 18.476 19.000 -0.051 0.000 0.815 264 A HN 0.501 nan 8.150 nan 0.000 0.443 265 R N -0.465 119.898 120.500 -0.228 0.000 2.081 265 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 265 R C 2.478 178.372 176.300 -0.677 0.000 1.131 265 R CA 1.288 57.114 56.100 -0.456 0.000 0.960 265 R CB -0.442 29.610 30.300 -0.414 0.000 0.856 265 R HN 0.508 nan 8.270 nan 0.000 0.436 266 A N 0.580 123.172 122.820 -0.380 0.000 1.898 266 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 266 A C 2.353 179.870 177.584 -0.112 0.000 1.181 266 A CA 1.168 53.074 52.037 -0.219 0.000 0.620 266 A CB -0.528 18.386 19.000 -0.143 0.000 0.819 266 A HN 0.110 nan 8.150 nan 0.000 0.442 267 V N 0.102 119.945 119.914 -0.119 0.000 2.332 267 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 267 V C 2.796 178.890 176.094 0.000 0.000 1.055 267 V CA 2.045 64.315 62.300 -0.049 0.000 1.038 267 V CB -1.413 30.368 31.823 -0.071 0.000 0.651 267 V HN 0.625 nan 8.190 nan 0.000 0.450 268 G N -1.355 107.390 108.800 -0.092 0.000 2.421 268 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 268 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 268 G C 1.395 176.326 174.900 0.052 0.000 1.171 268 G CA 1.064 46.124 45.100 -0.066 0.000 0.775 268 G HN 0.487 nan 8.290 nan 0.000 0.543 269 Y N 0.232 120.547 120.300 0.025 0.000 2.165 269 Y HA -0.098 4.452 4.550 -0.001 0.000 0.286 269 Y C 2.526 178.448 175.900 0.038 0.000 1.155 269 Y CA 0.904 59.015 58.100 0.018 0.000 1.164 269 Y CB -1.365 37.097 38.460 0.004 0.000 0.978 269 Y HN 0.485 nan 8.280 nan 0.000 0.513 270 H N 0.280 119.441 119.070 0.153 0.000 2.321 270 H HA -0.129 4.426 4.556 -0.001 0.000 0.300 270 H C 2.117 177.496 175.328 0.084 0.000 1.087 270 H CA 2.403 58.524 56.048 0.121 0.000 1.319 270 H CB -0.346 29.495 29.762 0.132 0.000 1.379 270 H HN 0.359 nan 8.280 nan 0.000 0.501 271 I N -1.439 119.267 120.570 0.227 0.000 2.676 271 I HA -0.032 4.137 4.170 -0.001 0.000 0.259 271 I C 0.972 177.132 176.117 0.072 0.000 1.194 271 I CA 1.320 62.714 61.300 0.157 0.000 1.473 271 I CB -0.191 37.886 38.000 0.127 0.000 1.096 271 I HN 0.206 nan 8.210 nan 0.000 0.443 272 E N 1.423 121.662 120.200 0.064 0.000 2.476 272 E HA 0.088 4.437 4.350 -0.001 0.000 0.191 272 E C -0.192 176.412 176.600 0.007 0.000 1.064 272 E CA -0.251 56.176 56.400 0.045 0.000 0.866 272 E CB 0.135 29.880 29.700 0.075 0.000 0.952 272 E HN 0.287 nan 8.360 nan 0.000 0.492 273 R N 0.040 120.504 120.500 -0.059 0.000 3.423 273 R HA -0.218 4.121 4.340 -0.001 0.000 0.271 273 R C 0.204 176.403 176.300 -0.169 0.000 1.093 273 R CA 0.553 56.562 56.100 -0.152 0.000 0.730 273 R CB -2.282 27.967 30.300 -0.086 0.000 1.190 273 R HN 0.362 nan 8.270 nan 0.000 0.437 274 R N -0.771 119.655 120.500 -0.124 0.000 2.335 274 R HA 0.197 4.537 4.340 -0.001 0.000 0.210 274 R C 0.500 176.740 176.300 -0.100 0.000 0.892 274 R CA 0.207 56.273 56.100 -0.057 0.000 1.048 274 R CB 0.910 31.197 30.300 -0.021 0.000 1.067 274 R HN -0.072 nan 8.270 nan 0.000 0.524 275 V N 1.940 121.721 119.914 -0.221 0.000 2.427 275 V HA 0.376 4.495 4.120 -0.001 0.000 0.286 275 V C -0.720 175.196 176.094 -0.297 0.000 1.034 275 V CA -0.463 61.783 62.300 -0.090 0.000 0.893 275 V CB 1.145 33.041 31.823 0.122 0.000 0.982 275 V HN -0.051 nan 8.190 nan 0.000 0.452 276 F N 3.518 123.436 119.950 -0.054 0.000 2.551 276 F HA 0.592 5.118 4.527 -0.001 0.000 0.316 276 F C 0.003 175.773 175.800 -0.050 0.000 1.089 276 F CA -0.880 57.084 58.000 -0.058 0.000 0.915 276 F CB 1.586 40.459 39.000 -0.211 0.000 1.186 276 F HN 0.193 nan 8.300 nan 0.000 0.456 277 L N 2.765 124.120 121.223 0.220 0.000 2.367 277 L HA 0.296 4.636 4.340 -0.001 0.000 0.275 277 L C -0.242 176.773 176.870 0.242 0.000 1.129 277 L CA -0.156 54.794 54.840 0.184 0.000 0.839 277 L CB 0.533 42.667 42.059 0.126 0.000 1.133 277 L HN 0.572 nan 8.230 nan 0.000 0.453 278 N N 2.603 121.416 118.700 0.188 0.000 2.648 278 N HA 0.486 5.225 4.740 -0.001 0.000 0.261 278 N C -0.025 175.602 175.510 0.195 0.000 1.138 278 N CA 0.616 53.822 53.050 0.261 0.000 0.804 278 N CB 1.132 39.707 38.487 0.146 0.000 1.237 278 N HN 0.851 nan 8.380 nan 0.000 0.532 279 A N 3.091 126.023 122.820 0.186 0.000 5.236 279 A HA -0.337 3.982 4.320 -0.001 0.000 0.326 279 A C 0.825 178.480 177.584 0.118 0.000 1.825 279 A CA 1.592 53.709 52.037 0.134 0.000 0.710 279 A CB -1.496 17.576 19.000 0.119 0.000 1.383 279 A HN 0.826 nan 8.150 nan 0.000 0.386 280 N N 1.769 120.530 118.700 0.103 0.000 2.295 280 N HA 0.162 4.901 4.740 -0.001 0.000 0.221 280 N C 0.347 175.918 175.510 0.102 0.000 1.129 280 N CA 0.604 53.712 53.050 0.097 0.000 0.836 280 N CB 0.049 38.581 38.487 0.075 0.000 1.040 280 N HN 0.804 nan 8.380 nan 0.000 0.494 281 R N -0.579 119.986 120.500 0.109 0.000 2.987 281 R HA 0.536 4.875 4.340 -0.001 0.000 0.248 281 R C -0.490 175.873 176.300 0.104 0.000 1.264 281 R CA -0.762 55.395 56.100 0.094 0.000 1.026 281 R CB 0.574 30.914 30.300 0.067 0.000 1.286 281 R HN 0.131 nan 8.270 nan 0.000 0.483 282 T N -2.137 112.456 114.554 0.066 0.000 2.907 282 T HA 0.583 4.933 4.350 -0.001 0.000 0.292 282 T C -0.492 174.159 174.700 -0.081 0.000 1.043 282 T CA -0.751 61.376 62.100 0.044 0.000 1.003 282 T CB 1.755 70.690 68.868 0.111 0.000 1.084 282 T HN 0.185 nan 8.240 nan 0.000 0.483 283 V N 2.290 122.097 119.914 -0.178 0.000 2.459 283 V HA 0.570 4.689 4.120 -0.001 0.000 0.295 283 V C -0.433 175.585 176.094 -0.128 0.000 1.029 283 V CA -0.731 61.384 62.300 -0.308 0.000 0.874 283 V CB 1.707 33.109 31.823 -0.702 0.000 0.985 283 V HN 0.883 nan 8.190 nan 0.000 0.438 284 V N 6.860 126.655 119.914 -0.198 0.000 2.349 284 V HA 0.469 4.588 4.120 -0.001 0.000 0.284 284 V C -0.045 175.911 176.094 -0.230 0.000 1.014 284 V CA -0.274 61.897 62.300 -0.215 0.000 0.826 284 V CB 1.149 32.721 31.823 -0.418 0.000 1.009 284 V HN 0.630 nan 8.190 nan 0.000 0.431 285 L N 0.000 121.177 121.223 -0.076 0.000 2.949 285 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 285 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 285 L CB 0.000 42.103 42.059 0.074 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502