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 2uvq_1_A DATA FIRST_RESID 22 DATA SEQUENCE RPFLIGVSGG TASGKSTVCE KIMELLGQNE VEQRQRKVVI LSQDRFYKVL DATA SEQUENCE TAEQKAKALK GQYNFDHPDA FDNDLMHRTL KNIVEGKTVE VPTYDFVTHS DATA SEQUENCE RLPETTVVYP ADVVLFEGIL VFYSQEIRDM FHLRLFVDTD SDVRLSRRVL DATA SEQUENCE RDVRXXXDLE QILTQYTTFV KPAFEEFCLP TKKYADVIIP RGVDNMVAIN DATA SEQUENCE LIVQHIQDIL NGDI 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.357 176.300 0.096 0.000 0.893 22 R CA 0.000 56.153 56.100 0.088 0.000 0.921 22 R CB 0.000 30.332 30.300 0.054 0.000 0.687 23 P HA 0.284 nan 4.420 nan 0.000 0.286 23 P C -1.021 176.434 177.300 0.259 0.000 1.261 23 P CA -0.520 62.676 63.100 0.159 0.000 0.821 23 P CB 0.629 32.401 31.700 0.120 0.000 1.013 24 F N 2.562 122.583 119.950 0.118 0.000 2.413 24 F HA 0.265 4.793 4.527 0.001 0.000 0.359 24 F C -0.022 175.981 175.800 0.338 0.000 1.122 24 F CA -0.487 57.628 58.000 0.191 0.000 1.160 24 F CB 0.209 39.237 39.000 0.047 0.000 1.146 24 F HN 0.109 nan 8.300 nan 0.000 0.514 25 L N 8.060 129.412 121.223 0.214 0.000 2.278 25 L HA 0.316 4.657 4.340 0.002 0.000 0.287 25 L C -0.267 176.673 176.870 0.116 0.000 1.072 25 L CA -0.268 54.667 54.840 0.158 0.000 0.819 25 L CB 0.652 42.769 42.059 0.097 0.000 1.176 25 L HN 0.513 nan 8.230 nan 0.000 0.435 26 I N 3.106 123.822 120.570 0.244 0.000 2.312 26 I HA 0.302 4.473 4.170 0.002 0.000 0.290 26 I C 0.812 176.990 176.117 0.101 0.000 1.008 26 I CA -0.244 61.174 61.300 0.195 0.000 1.226 26 I CB 1.511 39.667 38.000 0.261 0.000 1.371 26 I HN 0.576 nan 8.210 nan 0.000 0.468 27 G N 5.793 114.436 108.800 -0.263 0.000 2.356 27 G HA2 0.555 4.516 3.960 0.002 0.000 0.298 27 G HA3 0.555 4.516 3.960 0.002 0.000 0.298 27 G C -0.645 174.131 174.900 -0.206 0.000 1.145 27 G CA -0.262 44.423 45.100 -0.692 0.000 0.850 27 G HN 0.378 nan 8.290 nan 0.000 0.487 28 V N 1.633 121.380 119.914 -0.279 0.000 2.409 28 V HA 0.536 4.657 4.120 0.002 0.000 0.290 28 V C 0.224 176.044 176.094 -0.455 0.000 1.017 28 V CA -0.697 61.480 62.300 -0.206 0.000 0.841 28 V CB 0.739 32.491 31.823 -0.118 0.000 1.003 28 V HN 0.760 nan 8.190 nan 0.000 0.426 29 S N 2.537 117.905 115.700 -0.553 0.000 2.694 29 S HA 1.017 5.488 4.470 0.002 0.000 0.286 29 S C 0.171 174.335 174.600 -0.726 0.000 1.080 29 S CA 0.294 58.072 58.200 -0.704 0.000 0.953 29 S CB 1.708 64.341 63.200 -0.946 0.000 1.313 29 S HN 1.931 nan 8.310 nan 0.000 0.555 30 G N -0.871 107.379 108.800 -0.917 0.000 2.392 30 G HA2 0.342 4.303 3.960 0.002 0.000 0.677 30 G HA3 0.342 4.303 3.960 0.002 0.000 0.677 30 G C -0.144 174.601 174.900 -0.259 0.000 1.334 30 G CA -0.390 44.118 45.100 -0.987 0.000 0.961 30 G HN 1.009 nan 8.290 nan 0.000 0.616 31 G N -0.699 108.104 108.800 0.005 0.000 2.667 31 G HA2 0.564 4.525 3.960 0.002 0.000 0.250 31 G HA3 0.564 4.525 3.960 0.002 0.000 0.250 31 G C 0.618 175.529 174.900 0.017 0.000 1.212 31 G CA 0.732 45.918 45.100 0.144 0.000 0.874 31 G HN 1.217 nan 8.290 nan 0.000 0.561 32 T N 0.775 115.365 114.554 0.059 0.000 2.934 32 T HA 0.327 4.678 4.350 0.002 0.000 0.306 32 T C 1.392 176.081 174.700 -0.018 0.000 1.042 32 T CA 1.435 63.558 62.100 0.038 0.000 1.145 32 T CB 0.664 69.587 68.868 0.092 0.000 0.982 32 T HN 1.839 nan 8.240 nan 0.000 0.544 33 A N 2.637 125.439 122.820 -0.029 0.000 2.829 33 A HA -0.237 4.084 4.320 0.002 0.000 0.267 33 A C 1.898 179.452 177.584 -0.051 0.000 1.370 33 A CA 1.419 53.429 52.037 -0.046 0.000 0.900 33 A CB -2.524 16.443 19.000 -0.055 0.000 1.044 33 A HN 1.282 nan 8.150 nan 0.000 0.691 34 S N -1.945 113.721 115.700 -0.057 0.000 2.447 34 S HA 0.338 4.809 4.470 0.002 0.000 0.233 34 S C 2.150 176.720 174.600 -0.050 0.000 1.006 34 S CA 1.522 59.688 58.200 -0.057 0.000 0.957 34 S CB -0.113 63.035 63.200 -0.087 0.000 0.773 34 S HN 2.554 nan 8.310 nan 0.000 0.507 35 G N 0.924 109.692 108.800 -0.052 0.000 2.151 35 G HA2 -0.178 3.783 3.960 0.002 0.000 0.140 35 G HA3 -0.178 3.783 3.960 0.002 0.000 0.140 35 G C 0.594 175.466 174.900 -0.047 0.000 1.020 35 G CA 0.105 45.181 45.100 -0.040 0.000 0.688 35 G HN 0.506 nan 8.290 nan 0.000 0.500 36 K N 0.797 121.154 120.400 -0.071 0.000 1.985 36 K HA 0.018 4.339 4.320 0.002 0.000 0.210 36 K C 2.601 179.176 176.600 -0.042 0.000 1.047 36 K CA 1.707 57.946 56.287 -0.080 0.000 0.932 36 K CB -0.366 32.058 32.500 -0.128 0.000 0.716 36 K HN 0.219 nan 8.250 nan 0.000 0.439 37 S N 0.910 116.591 115.700 -0.031 0.000 2.359 37 S HA -0.172 4.298 4.470 0.002 0.000 0.224 37 S C 2.292 176.893 174.600 0.001 0.000 1.035 37 S CA 2.112 60.308 58.200 -0.007 0.000 1.018 37 S CB -0.642 62.558 63.200 -0.001 0.000 0.876 37 S HN 0.613 nan 8.310 nan 0.000 0.448 38 T N -0.050 114.501 114.554 -0.006 0.000 2.951 38 T HA 0.067 4.417 4.350 0.002 0.000 0.268 38 T C 1.753 176.456 174.700 0.006 0.000 1.073 38 T CA 0.853 62.953 62.100 0.000 0.000 1.134 38 T CB -0.579 68.286 68.868 -0.006 0.000 0.884 38 T HN 0.168 nan 8.240 nan 0.000 0.479 39 V N 1.137 121.052 119.914 0.002 0.000 2.270 39 V HA -0.163 3.958 4.120 0.002 0.000 0.245 39 V C 3.153 179.260 176.094 0.022 0.000 1.043 39 V CA 1.610 63.916 62.300 0.010 0.000 1.014 39 V CB -0.963 30.863 31.823 0.005 0.000 0.645 39 V HN 0.642 nan 8.190 nan 0.000 0.447 40 C N -0.338 118.975 119.300 0.022 0.000 2.413 40 C HA -0.165 4.296 4.460 0.002 0.000 0.276 40 C C 2.745 177.760 174.990 0.043 0.000 1.248 40 C CA 1.118 60.160 59.018 0.039 0.000 1.742 40 C CB -0.898 26.867 27.740 0.042 0.000 2.017 40 C HN 0.601 nan 8.230 nan 0.000 0.481 41 E N 0.936 121.156 120.200 0.034 0.000 2.058 41 E HA -0.216 4.135 4.350 0.002 0.000 0.194 41 E C 2.135 178.754 176.600 0.031 0.000 0.997 41 E CA 1.320 57.739 56.400 0.033 0.000 0.801 41 E CB -0.160 29.555 29.700 0.025 0.000 0.746 41 E HN 0.449 nan 8.360 nan 0.000 0.450 42 K N 0.381 120.797 120.400 0.027 0.000 2.063 42 K HA -0.114 4.207 4.320 0.002 0.000 0.208 42 K C 1.782 178.401 176.600 0.032 0.000 1.048 42 K CA 1.283 57.586 56.287 0.026 0.000 0.928 42 K CB -0.293 32.221 32.500 0.022 0.000 0.713 42 K HN 0.147 nan 8.250 nan 0.000 0.442 43 I N 0.002 120.595 120.570 0.040 0.000 2.315 43 I HA -0.250 3.921 4.170 0.002 0.000 0.248 43 I C 2.085 178.231 176.117 0.048 0.000 1.117 43 I CA 0.817 62.145 61.300 0.048 0.000 1.404 43 I CB -0.190 37.847 38.000 0.061 0.000 1.071 43 I HN 0.203 nan 8.210 nan 0.000 0.419 44 M N -0.166 119.464 119.600 0.049 0.000 2.175 44 M HA -0.189 4.291 4.480 0.002 0.000 0.264 44 M C 2.238 178.561 176.300 0.037 0.000 1.063 44 M CA 1.558 56.887 55.300 0.048 0.000 1.119 44 M CB -1.041 31.590 32.600 0.051 0.000 1.377 44 M HN 0.307 nan 8.290 nan 0.000 0.415 45 E N 0.830 121.049 120.200 0.032 0.000 2.047 45 E HA -0.151 4.200 4.350 0.002 0.000 0.191 45 E C 2.130 178.745 176.600 0.024 0.000 0.987 45 E CA 1.004 57.420 56.400 0.026 0.000 0.799 45 E CB 0.021 29.735 29.700 0.022 0.000 0.752 45 E HN 0.456 nan 8.360 nan 0.000 0.449 46 L N 0.607 121.846 121.223 0.026 0.000 2.093 46 L HA -0.155 4.186 4.340 0.002 0.000 0.208 46 L C 2.506 179.389 176.870 0.023 0.000 1.085 46 L CA 0.672 55.526 54.840 0.023 0.000 0.755 46 L CB -0.252 41.822 42.059 0.025 0.000 0.904 46 L HN 0.200 nan 8.230 nan 0.000 0.435 47 L N -0.300 120.939 121.223 0.028 0.000 2.552 47 L HA 0.037 4.378 4.340 0.002 0.000 0.227 47 L C 1.595 178.478 176.870 0.022 0.000 1.146 47 L CA 0.624 55.479 54.840 0.025 0.000 0.858 47 L CB -0.538 41.540 42.059 0.033 0.000 0.969 47 L HN 0.521 nan 8.230 nan 0.000 0.451 48 G N -0.788 108.025 108.800 0.022 0.000 2.162 48 G HA2 -0.307 3.653 3.960 0.002 0.000 0.260 48 G HA3 -0.307 3.653 3.960 0.002 0.000 0.260 48 G C 0.983 175.896 174.900 0.022 0.000 0.976 48 G CA 0.303 45.414 45.100 0.019 0.000 0.655 48 G HN 0.334 nan 8.290 nan 0.000 0.533 49 Q N -0.108 119.709 119.800 0.028 0.000 2.437 49 Q HA 0.010 4.351 4.340 0.002 0.000 0.210 49 Q C 2.261 178.281 176.000 0.033 0.000 0.972 49 Q CA 1.128 56.951 55.803 0.033 0.000 0.903 49 Q CB -0.360 28.404 28.738 0.043 0.000 0.967 49 Q HN 0.853 nan 8.270 nan 0.000 0.486 50 N N 0.923 119.641 118.700 0.030 0.000 2.069 50 N HA -0.175 4.566 4.740 0.002 0.000 0.191 50 N C 1.550 177.074 175.510 0.023 0.000 1.031 50 N CA 1.245 54.312 53.050 0.028 0.000 0.852 50 N CB -0.003 38.499 38.487 0.025 0.000 1.018 50 N HN 0.402 nan 8.380 nan 0.000 0.423 51 E N 1.197 121.408 120.200 0.019 0.000 2.482 51 E HA 0.146 4.497 4.350 0.002 0.000 0.200 51 E C -0.036 176.573 176.600 0.013 0.000 1.147 51 E CA 0.372 56.781 56.400 0.015 0.000 0.912 51 E CB -0.416 nan 29.700 nan 0.000 0.938 51 E HN 0.050 nan 8.360 nan 0.000 0.519 52 V N 0.874 120.799 119.914 0.017 0.000 2.789 52 V HA 0.273 4.394 4.120 0.002 0.000 0.311 52 V C -0.139 175.967 176.094 0.021 0.000 1.073 52 V CA -1.145 61.164 62.300 0.015 0.000 0.921 52 V CB 2.160 33.993 31.823 0.016 0.000 1.009 52 V HN 0.496 nan 8.190 nan 0.000 0.426 53 E N 2.048 122.256 120.200 0.015 0.000 2.404 53 E HA 0.093 4.444 4.350 0.002 0.000 0.261 53 E C 0.547 177.170 176.600 0.037 0.000 1.074 53 E CA -0.150 56.264 56.400 0.023 0.000 0.917 53 E CB 0.852 30.559 29.700 0.011 0.000 0.965 53 E HN 0.593 nan 8.360 nan 0.000 0.433 54 Q N 1.415 121.255 119.800 0.066 0.000 2.234 54 Q HA -0.226 4.114 4.340 0.002 0.000 0.206 54 Q C 2.116 178.206 176.000 0.151 0.000 0.980 54 Q CA 1.361 57.229 55.803 0.109 0.000 0.869 54 Q CB 0.020 28.833 28.738 0.125 0.000 0.912 54 Q HN 0.432 nan 8.270 nan 0.000 0.436 55 R N -0.376 120.170 120.500 0.077 0.000 2.189 55 R HA -0.115 4.225 4.340 0.002 0.000 0.218 55 R C 1.203 177.386 176.300 -0.194 0.000 1.074 55 R CA 1.226 57.222 56.100 -0.174 0.000 0.991 55 R CB -0.046 30.008 30.300 -0.411 0.000 0.883 55 R HN 0.313 nan 8.270 nan 0.000 0.457 56 Q N 0.417 120.173 119.800 -0.074 0.000 2.384 56 Q HA 0.170 4.511 4.340 0.002 0.000 0.207 56 Q C 0.096 176.091 176.000 -0.008 0.000 0.904 56 Q CA -0.136 55.633 55.803 -0.056 0.000 0.933 56 Q CB 0.568 29.282 28.738 -0.041 0.000 1.077 56 Q HN 0.220 nan 8.270 nan 0.000 0.522 57 R N 0.762 121.278 120.500 0.027 0.000 2.643 57 R HA 0.076 4.417 4.340 0.002 0.000 0.270 57 R C 0.791 177.123 176.300 0.052 0.000 1.061 57 R CA 0.415 56.543 56.100 0.046 0.000 1.107 57 R CB 0.547 30.887 30.300 0.067 0.000 0.999 57 R HN 0.025 nan 8.270 nan 0.000 0.460 58 K N 0.455 120.884 120.400 0.049 0.000 2.313 58 K HA 0.127 4.448 4.320 0.002 0.000 0.197 58 K C -0.053 176.590 176.600 0.071 0.000 1.061 58 K CA 0.355 56.674 56.287 0.054 0.000 0.980 58 K CB 0.825 33.346 32.500 0.036 0.000 0.888 58 K HN 0.206 nan 8.250 nan 0.000 0.502 59 V N 1.770 121.728 119.914 0.073 0.000 2.459 59 V HA 0.378 4.498 4.120 0.002 0.000 0.295 59 V C -0.793 175.358 176.094 0.095 0.000 1.029 59 V CA -0.864 61.490 62.300 0.090 0.000 0.874 59 V CB 1.775 33.649 31.823 0.084 0.000 0.985 59 V HN -0.132 nan 8.190 nan 0.000 0.438 60 V N 6.521 126.502 119.914 0.111 0.000 2.760 60 V HA 0.585 4.706 4.120 0.002 0.000 0.309 60 V C -0.548 175.625 176.094 0.131 0.000 1.077 60 V CA -0.452 61.915 62.300 0.112 0.000 0.910 60 V CB 2.067 33.957 31.823 0.110 0.000 1.008 60 V HN 0.770 nan 8.190 nan 0.000 0.424 61 I N 6.307 126.953 120.570 0.126 0.000 2.532 61 I HA 0.452 4.623 4.170 0.002 0.000 0.292 61 I C -0.656 175.568 176.117 0.179 0.000 1.014 61 I CA -0.459 60.930 61.300 0.148 0.000 1.340 61 I CB 1.545 39.615 38.000 0.116 0.000 1.422 61 I HN 0.475 nan 8.210 nan 0.000 0.528 62 L N 4.817 126.200 121.223 0.265 0.000 2.439 62 L HA 0.457 4.798 4.340 0.002 0.000 0.270 62 L C -0.798 176.338 176.870 0.442 0.000 0.972 62 L CA 0.179 55.234 54.840 0.359 0.000 0.836 62 L CB 1.916 44.211 42.059 0.394 0.000 1.255 62 L HN 0.476 nan 8.230 nan 0.000 0.404 63 S N 3.203 119.090 115.700 0.312 0.000 2.442 63 S HA 0.236 4.707 4.470 0.002 0.000 0.297 63 S C 0.690 175.458 174.600 0.279 0.000 1.131 63 S CA -0.350 57.967 58.200 0.194 0.000 1.092 63 S CB 1.614 64.887 63.200 0.122 0.000 0.998 63 S HN 0.815 nan 8.310 nan 0.000 0.478 64 Q N 2.411 122.264 119.800 0.089 0.000 2.152 64 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 64 Q C 1.139 177.276 176.000 0.228 0.000 0.985 64 Q CA 2.137 58.029 55.803 0.148 0.000 0.863 64 Q CB -0.111 28.417 28.738 -0.351 0.000 0.904 64 Q HN 0.834 nan 8.270 nan 0.000 0.422 65 D N -0.826 119.645 120.400 0.117 0.000 2.392 65 D HA -0.150 4.491 4.640 0.002 0.000 0.228 65 D C 1.204 177.550 176.300 0.076 0.000 1.003 65 D CA 0.518 54.560 54.000 0.071 0.000 0.917 65 D CB -0.249 40.763 40.800 0.353 0.000 0.890 65 D HN 0.279 nan 8.370 nan 0.000 0.532 66 R N -0.938 119.553 120.500 -0.015 0.000 2.236 66 R HA 0.104 4.445 4.340 0.002 0.000 0.208 66 R C 0.595 176.655 176.300 -0.401 0.000 1.036 66 R CA 0.535 56.488 56.100 -0.246 0.000 1.001 66 R CB -0.120 29.875 30.300 -0.508 0.000 0.896 66 R HN 0.223 nan 8.270 nan 0.000 0.464 67 F N -0.861 119.124 119.950 0.057 0.000 2.668 67 F HA 0.206 4.734 4.527 0.002 0.000 0.297 67 F C -0.116 175.694 175.800 0.016 0.000 1.124 67 F CA -0.734 57.312 58.000 0.077 0.000 1.353 67 F CB -0.002 39.080 39.000 0.136 0.000 0.992 67 F HN -0.126 nan 8.300 nan 0.000 0.524 68 Y N 1.524 121.774 120.300 -0.083 0.000 2.597 68 Y HA 0.045 4.596 4.550 0.001 0.000 0.336 68 Y C 1.047 176.835 175.900 -0.188 0.000 1.216 68 Y CA -0.353 57.500 58.100 -0.412 0.000 1.463 68 Y CB 0.477 38.223 38.460 -1.190 0.000 1.303 68 Y HN -0.031 nan 8.280 nan 0.000 0.576 69 K N 2.055 122.505 120.400 0.083 0.000 2.436 69 K HA 0.105 4.426 4.320 0.002 0.000 0.275 69 K C -0.701 175.979 176.600 0.135 0.000 0.999 69 K CA -0.374 55.976 56.287 0.105 0.000 0.980 69 K CB 0.505 33.056 32.500 0.085 0.000 0.919 69 K HN 0.339 nan 8.250 nan 0.000 0.484 70 V N 5.349 125.344 119.914 0.134 0.000 2.450 70 V HA -0.039 4.082 4.120 0.002 0.000 0.281 70 V C 0.690 176.815 176.094 0.051 0.000 1.019 70 V CA 0.110 62.482 62.300 0.119 0.000 1.062 70 V CB -0.327 31.541 31.823 0.075 0.000 0.979 70 V HN 0.534 nan 8.190 nan 0.000 0.477 71 L N 5.260 126.492 121.223 0.015 0.000 2.439 71 L HA 0.280 4.621 4.340 0.002 0.000 0.269 71 L C 1.194 178.028 176.870 -0.059 0.000 1.179 71 L CA -0.163 54.623 54.840 -0.089 0.000 0.828 71 L CB 1.006 42.928 42.059 -0.229 0.000 1.106 71 L HN 0.832 nan 8.230 nan 0.000 0.467 72 T N -0.799 113.719 114.554 -0.059 0.000 2.732 72 T HA 0.311 4.662 4.350 0.002 0.000 0.287 72 T C 1.242 175.913 174.700 -0.048 0.000 0.993 72 T CA -0.116 61.961 62.100 -0.038 0.000 0.966 72 T CB 1.202 70.057 68.868 -0.022 0.000 1.047 72 T HN 0.641 nan 8.240 nan 0.000 0.527 73 A N 0.733 123.534 122.820 -0.032 0.000 1.859 73 A HA -0.142 4.179 4.320 0.002 0.000 0.217 73 A C 2.223 179.787 177.584 -0.034 0.000 1.198 73 A CA 2.147 54.166 52.037 -0.029 0.000 0.629 73 A CB -1.417 17.572 19.000 -0.018 0.000 0.830 73 A HN 0.937 nan 8.150 nan 0.000 0.446 74 E N -0.295 119.889 120.200 -0.027 0.000 2.153 74 E HA -0.175 4.176 4.350 0.002 0.000 0.194 74 E C 2.237 178.817 176.600 -0.032 0.000 0.988 74 E CA 1.523 57.910 56.400 -0.021 0.000 0.811 74 E CB -0.205 29.489 29.700 -0.011 0.000 0.746 74 E HN 0.779 nan 8.360 nan 0.000 0.466 75 Q N 0.055 119.822 119.800 -0.055 0.000 2.062 75 Q HA -0.068 4.273 4.340 0.002 0.000 0.196 75 Q C 2.096 177.962 176.000 -0.224 0.000 0.967 75 Q CA 1.045 56.787 55.803 -0.102 0.000 0.832 75 Q CB -0.060 28.598 28.738 -0.133 0.000 0.899 75 Q HN 0.076 nan 8.270 nan 0.000 0.442 76 K N 0.591 120.877 120.400 -0.191 0.000 2.103 76 K HA -0.187 4.134 4.320 0.002 0.000 0.207 76 K C 1.972 178.516 176.600 -0.094 0.000 1.048 76 K CA 1.077 57.267 56.287 -0.162 0.000 0.930 76 K CB -0.134 32.319 32.500 -0.078 0.000 0.716 76 K HN 0.189 nan 8.250 nan 0.000 0.444 77 A N 1.621 124.405 122.820 -0.060 0.000 1.859 77 A HA -0.257 4.064 4.320 0.002 0.000 0.217 77 A C 1.912 179.484 177.584 -0.019 0.000 1.198 77 A CA 2.132 54.154 52.037 -0.025 0.000 0.629 77 A CB -0.528 18.463 19.000 -0.015 0.000 0.830 77 A HN 0.335 nan 8.150 nan 0.000 0.446 78 K N -0.442 119.943 120.400 -0.025 0.000 2.147 78 K HA -0.020 4.301 4.320 0.002 0.000 0.205 78 K C 2.279 178.872 176.600 -0.012 0.000 1.049 78 K CA 0.957 57.244 56.287 -0.000 0.000 0.936 78 K CB -0.340 32.171 32.500 0.018 0.000 0.722 78 K HN 0.469 nan 8.250 nan 0.000 0.446 79 A N 1.821 124.582 122.820 -0.098 0.000 1.908 79 A HA -0.165 4.156 4.320 0.002 0.000 0.218 79 A C 2.127 179.717 177.584 0.010 0.000 1.181 79 A CA 1.300 53.257 52.037 -0.133 0.000 0.627 79 A CB -0.664 18.072 19.000 -0.440 0.000 0.818 79 A HN 0.135 nan 8.150 nan 0.000 0.445 80 L N -0.594 120.644 121.223 0.025 0.000 1.976 80 L HA -0.175 4.166 4.340 0.002 0.000 0.209 80 L C 2.762 179.675 176.870 0.071 0.000 1.071 80 L CA 1.846 56.728 54.840 0.070 0.000 0.746 80 L CB -0.872 41.217 42.059 0.050 0.000 0.890 80 L HN 0.474 nan 8.230 nan 0.000 0.432 81 K N 0.853 121.287 120.400 0.056 0.000 2.914 81 K HA 0.195 4.516 4.320 0.002 0.000 0.246 81 K C 1.365 178.023 176.600 0.097 0.000 0.949 81 K CA 0.712 57.039 56.287 0.068 0.000 1.136 81 K CB -1.697 nan 32.500 nan 0.000 0.976 81 K HN 0.628 nan 8.250 nan 0.000 0.473 82 G N -2.439 106.429 108.800 0.113 0.000 2.200 82 G HA2 -0.247 3.714 3.960 0.002 0.000 0.268 82 G HA3 -0.247 3.714 3.960 0.002 0.000 0.268 82 G C 0.971 175.977 174.900 0.176 0.000 0.986 82 G CA 1.363 46.556 45.100 0.156 0.000 0.677 82 G HN 1.603 nan 8.290 nan 0.000 0.532 83 Q N -1.394 118.475 119.800 0.114 0.000 2.211 83 Q HA 0.659 5.000 4.340 0.002 0.000 0.231 83 Q C 0.034 175.895 176.000 -0.232 0.000 0.865 83 Q CA 0.175 56.050 55.803 0.121 0.000 0.997 83 Q CB 0.182 nan 28.738 nan 0.000 1.101 83 Q HN 1.119 nan 8.270 nan 0.000 0.468 84 Y N 0.419 120.375 120.300 -0.573 0.000 2.425 84 Y HA 0.585 5.136 4.550 0.002 0.000 0.344 84 Y C -0.779 174.501 175.900 -1.034 0.000 0.969 84 Y CA -1.631 55.989 58.100 -0.801 0.000 1.052 84 Y CB 1.974 40.017 38.460 -0.696 0.000 1.215 84 Y HN 0.220 nan 8.280 nan 0.000 0.451 85 N N 5.154 122.966 118.700 -1.480 0.000 2.439 85 N HA 0.171 4.912 4.740 0.002 0.000 0.249 85 N C -0.771 174.327 175.510 -0.687 0.000 1.003 85 N CA -0.117 52.402 53.050 -0.886 0.000 0.942 85 N CB 0.082 38.250 38.487 -0.532 0.000 1.115 85 N HN 0.689 nan 8.380 nan 0.000 0.505 86 F N 0.749 120.660 119.950 -0.064 0.000 2.765 86 F HA 0.217 4.746 4.527 0.003 0.000 0.302 86 F C 0.545 176.461 175.800 0.193 0.000 1.111 86 F CA -0.071 57.973 58.000 0.072 0.000 1.359 86 F CB 0.504 39.533 39.000 0.048 0.000 1.097 86 F HN 0.435 nan 8.300 nan 0.000 0.577 87 D N -2.395 118.201 120.400 0.326 0.000 2.402 87 D HA -0.015 4.626 4.640 0.002 0.000 0.216 87 D C 0.469 176.923 176.300 0.257 0.000 1.128 87 D CA 0.104 54.325 54.000 0.369 0.000 0.833 87 D CB 0.080 41.097 40.800 0.361 0.000 0.971 87 D HN 0.139 nan 8.370 nan 0.000 0.503 88 H N 0.540 119.619 119.070 0.014 0.000 2.467 88 H HA 0.153 4.710 4.556 0.001 0.000 0.331 88 H C -1.730 173.440 175.328 -0.265 0.000 1.120 88 H CA -2.072 53.800 56.048 -0.293 0.000 1.270 88 H CB 2.033 31.633 29.762 -0.271 0.000 1.466 88 H HN -0.242 nan 8.280 nan 0.000 0.504 89 P HA -0.182 nan 4.420 nan 0.000 0.216 89 P C 0.850 178.190 177.300 0.066 0.000 1.157 89 P CA 1.465 64.332 63.100 -0.387 0.000 0.880 89 P CB 0.352 31.550 31.700 -0.837 0.000 0.791 90 D N -0.870 119.643 120.400 0.188 0.000 2.228 90 D HA -0.147 4.494 4.640 0.002 0.000 0.203 90 D C 1.889 178.235 176.300 0.076 0.000 0.988 90 D CA 1.440 55.520 54.000 0.132 0.000 0.864 90 D CB -0.869 39.954 40.800 0.038 0.000 0.928 90 D HN 0.106 nan 8.370 nan 0.000 0.469 91 A N -0.264 122.585 122.820 0.050 0.000 2.131 91 A HA -0.110 4.211 4.320 0.002 0.000 0.220 91 A C 0.593 178.100 177.584 -0.128 0.000 1.158 91 A CA 0.709 52.718 52.037 -0.046 0.000 0.665 91 A CB -0.450 18.491 19.000 -0.098 0.000 0.795 91 A HN 0.109 nan 8.150 nan 0.000 0.460 92 F N -0.595 119.403 119.950 0.080 0.000 2.443 92 F HA 0.330 4.857 4.527 0.001 0.000 0.335 92 F C 0.352 176.181 175.800 0.048 0.000 1.104 92 F CA -1.322 56.693 58.000 0.025 0.000 1.013 92 F CB 1.025 39.984 39.000 -0.068 0.000 1.136 92 F HN -0.057 nan 8.300 nan 0.000 0.470 93 D N 2.883 123.435 120.400 0.254 0.000 2.541 93 D HA -0.021 4.620 4.640 0.002 0.000 0.231 93 D C 0.889 177.286 176.300 0.161 0.000 1.163 93 D CA 0.335 54.450 54.000 0.192 0.000 1.077 93 D CB -0.208 40.714 40.800 0.202 0.000 1.110 93 D HN 0.406 nan 8.370 nan 0.000 0.499 94 N N 1.919 120.695 118.700 0.127 0.000 2.272 94 N HA -0.185 4.556 4.740 0.002 0.000 0.185 94 N C 1.198 176.734 175.510 0.043 0.000 1.014 94 N CA 0.767 53.856 53.050 0.065 0.000 0.870 94 N CB 0.114 38.634 38.487 0.056 0.000 0.975 94 N HN 0.545 nan 8.380 nan 0.000 0.433 95 D N 0.430 120.863 120.400 0.056 0.000 2.084 95 D HA -0.089 4.552 4.640 0.002 0.000 0.196 95 D C 2.040 178.368 176.300 0.048 0.000 0.985 95 D CA 0.415 54.449 54.000 0.057 0.000 0.826 95 D CB -0.015 40.816 40.800 0.052 0.000 0.978 95 D HN -0.024 nan 8.370 nan 0.000 0.456 96 L N 0.295 121.553 121.223 0.057 0.000 2.013 96 L HA -0.171 4.170 4.340 0.002 0.000 0.212 96 L C 2.325 179.144 176.870 -0.086 0.000 1.073 96 L CA 1.785 56.664 54.840 0.065 0.000 0.753 96 L CB -0.643 41.535 42.059 0.197 0.000 0.890 96 L HN 0.262 nan 8.230 nan 0.000 0.432 97 M N -1.600 117.849 119.600 -0.250 0.000 2.082 97 M HA -0.323 4.158 4.480 0.002 0.000 0.258 97 M C 2.425 178.513 176.300 -0.354 0.000 1.071 97 M CA 2.352 57.256 55.300 -0.660 0.000 1.103 97 M CB -0.447 31.862 32.600 -0.485 0.000 1.307 97 M HN 0.546 nan 8.290 nan 0.000 0.409 98 H N -0.376 118.557 119.070 -0.229 0.000 2.352 98 H HA -0.141 4.416 4.556 0.002 0.000 0.299 98 H C 2.016 177.240 175.328 -0.174 0.000 1.097 98 H CA 2.283 58.222 56.048 -0.183 0.000 1.311 98 H CB -0.051 29.640 29.762 -0.118 0.000 1.377 98 H HN 0.285 nan 8.280 nan 0.000 0.504 99 R N -0.625 119.771 120.500 -0.173 0.000 2.081 99 R HA -0.106 4.235 4.340 0.002 0.000 0.235 99 R C 2.206 178.383 176.300 -0.206 0.000 1.131 99 R CA 1.870 57.857 56.100 -0.189 0.000 0.960 99 R CB -0.168 30.097 30.300 -0.058 0.000 0.856 99 R HN 0.412 nan 8.270 nan 0.000 0.436 100 T N 1.745 116.186 114.554 -0.188 0.000 2.569 100 T HA -0.170 4.181 4.350 0.002 0.000 0.263 100 T C 1.724 176.281 174.700 -0.239 0.000 1.074 100 T CA 0.993 62.999 62.100 -0.156 0.000 1.176 100 T CB -0.360 68.457 68.868 -0.085 0.000 0.863 100 T HN 0.058 nan 8.240 nan 0.000 0.410 101 L N 1.365 122.369 121.223 -0.365 0.000 2.030 101 L HA -0.241 4.100 4.340 0.002 0.000 0.222 101 L C 2.516 179.181 176.870 -0.340 0.000 1.082 101 L CA 2.043 56.633 54.840 -0.416 0.000 0.785 101 L CB -0.966 40.787 42.059 -0.509 0.000 0.895 101 L HN 0.359 nan 8.230 nan 0.000 0.439 102 K N -0.340 119.825 120.400 -0.392 0.000 2.103 102 K HA -0.204 4.117 4.320 0.002 0.000 0.207 102 K C 1.746 178.218 176.600 -0.213 0.000 1.048 102 K CA 1.968 58.044 56.287 -0.351 0.000 0.930 102 K CB 0.036 32.263 32.500 -0.455 0.000 0.716 102 K HN 0.451 nan 8.250 nan 0.000 0.444 103 N N 0.209 118.802 118.700 -0.179 0.000 2.171 103 N HA -0.040 4.700 4.740 0.002 0.000 0.184 103 N C 1.787 177.240 175.510 -0.095 0.000 1.021 103 N CA 1.040 54.022 53.050 -0.114 0.000 0.854 103 N CB 0.005 38.438 38.487 -0.090 0.000 0.994 103 N HN 0.079 nan 8.380 nan 0.000 0.426 104 I N 0.463 120.965 120.570 -0.112 0.000 2.113 104 I HA -0.318 3.853 4.170 0.002 0.000 0.242 104 I C 2.045 178.122 176.117 -0.066 0.000 1.064 104 I CA 1.116 62.365 61.300 -0.084 0.000 1.320 104 I CB -0.459 37.472 38.000 -0.115 0.000 1.028 104 I HN 0.020 nan 8.210 nan 0.000 0.406 105 V N 0.729 120.581 119.914 -0.103 0.000 2.380 105 V HA -0.299 3.822 4.120 0.002 0.000 0.251 105 V C 2.072 178.140 176.094 -0.044 0.000 1.063 105 V CA 2.008 64.262 62.300 -0.077 0.000 1.055 105 V CB -0.631 31.112 31.823 -0.133 0.000 0.657 105 V HN 0.471 nan 8.190 nan 0.000 0.455 106 E N -0.483 119.683 120.200 -0.056 0.000 2.511 106 E HA 0.160 4.511 4.350 0.002 0.000 0.196 106 E C 1.478 178.069 176.600 -0.015 0.000 1.066 106 E CA 0.547 56.926 56.400 -0.035 0.000 0.871 106 E CB -0.038 29.634 29.700 -0.045 0.000 0.863 106 E HN 0.676 nan 8.360 nan 0.000 0.520 107 G N 2.060 110.855 108.800 -0.008 0.000 2.149 107 G HA2 -0.292 3.669 3.960 0.002 0.000 0.235 107 G HA3 -0.292 3.669 3.960 0.002 0.000 0.235 107 G C -0.079 174.828 174.900 0.013 0.000 1.018 107 G CA 0.196 45.303 45.100 0.011 0.000 0.728 107 G HN 0.162 nan 8.290 nan 0.000 0.508 108 K N 0.138 120.535 120.400 -0.004 0.000 2.166 108 K HA 0.617 4.938 4.320 0.002 0.000 0.245 108 K C 0.330 176.921 176.600 -0.015 0.000 0.967 108 K CA -0.537 55.746 56.287 -0.006 0.000 0.863 108 K CB 1.113 33.600 32.500 -0.022 0.000 1.107 108 K HN 0.070 nan 8.250 nan 0.000 0.436 109 T N 1.548 116.087 114.554 -0.025 0.000 2.851 109 T HA 0.267 4.618 4.350 0.002 0.000 0.298 109 T C -0.139 174.496 174.700 -0.108 0.000 0.977 109 T CA -0.718 61.324 62.100 -0.097 0.000 1.126 109 T CB 0.374 69.152 68.868 -0.150 0.000 0.916 109 T HN 0.393 nan 8.240 nan 0.000 0.529 110 V N 0.811 120.651 119.914 -0.122 0.000 2.864 110 V HA 0.660 4.781 4.120 0.002 0.000 0.314 110 V C -0.480 175.560 176.094 -0.091 0.000 1.073 110 V CA -1.190 61.063 62.300 -0.077 0.000 0.956 110 V CB 2.036 33.838 31.823 -0.036 0.000 1.023 110 V HN 0.802 nan 8.190 nan 0.000 0.435 111 E N 1.601 121.772 120.200 -0.049 0.000 2.134 111 E HA 0.631 4.982 4.350 0.002 0.000 0.278 111 E C -1.206 175.397 176.600 0.007 0.000 0.959 111 E CA -0.527 55.850 56.400 -0.038 0.000 0.783 111 E CB 2.067 31.749 29.700 -0.030 0.000 1.095 111 E HN 0.690 nan 8.360 nan 0.000 0.399 112 V N 5.262 125.171 119.914 -0.007 0.000 2.547 112 V HA 0.385 4.506 4.120 0.002 0.000 0.299 112 V C -2.191 173.854 176.094 -0.082 0.000 1.040 112 V CA -2.091 60.194 62.300 -0.025 0.000 0.913 112 V CB 1.488 33.292 31.823 -0.033 0.000 0.992 112 V HN 0.620 nan 8.190 nan 0.000 0.449 113 P HA 0.393 nan 4.420 nan 0.000 0.276 113 P C -0.649 176.583 177.300 -0.113 0.000 1.261 113 P CA -0.335 62.704 63.100 -0.101 0.000 0.800 113 P CB 0.540 32.195 31.700 -0.075 0.000 1.066 114 T N 0.769 115.297 114.554 -0.044 0.000 2.840 114 T HA 0.315 4.666 4.350 0.002 0.000 0.287 114 T C -1.118 173.599 174.700 0.028 0.000 0.991 114 T CA -0.126 61.968 62.100 -0.011 0.000 0.964 114 T CB 0.152 69.015 68.868 -0.009 0.000 0.954 114 T HN 0.188 nan 8.240 nan 0.000 0.438 115 Y N 2.620 122.864 120.300 -0.093 0.000 2.310 115 Y HA 0.477 5.027 4.550 0.001 0.000 0.326 115 Y C -0.121 175.670 175.900 -0.181 0.000 1.151 115 Y CA -0.740 57.265 58.100 -0.160 0.000 1.195 115 Y CB 1.009 39.345 38.460 -0.207 0.000 1.210 115 Y HN 0.478 nan 8.280 nan 0.000 0.483 116 D N 4.390 124.372 120.400 -0.697 0.000 2.440 116 D HA 0.158 4.799 4.640 0.002 0.000 0.239 116 D C -0.137 175.689 176.300 -0.789 0.000 1.084 116 D CA -0.297 53.407 54.000 -0.494 0.000 0.843 116 D CB 0.351 40.949 40.800 -0.337 0.000 1.097 116 D HN 0.487 nan 8.370 nan 0.000 0.531 117 F N 2.004 121.684 119.950 -0.449 0.000 2.293 117 F HA -0.104 4.423 4.527 0.001 0.000 0.300 117 F C 2.352 177.701 175.800 -0.752 0.000 1.086 117 F CA 0.362 58.037 58.000 -0.542 0.000 1.375 117 F CB -0.132 38.708 39.000 -0.267 0.000 1.045 117 F HN 0.325 nan 8.300 nan 0.000 0.516 118 V N -0.548 119.188 119.914 -0.296 0.000 2.913 118 V HA -0.193 3.928 4.120 0.002 0.000 0.260 118 V C 1.923 177.820 176.094 -0.330 0.000 1.098 118 V CA 2.118 64.259 62.300 -0.265 0.000 1.121 118 V CB -1.212 30.523 31.823 -0.146 0.000 0.714 118 V HN 0.579 nan 8.190 nan 0.000 0.487 119 T N -5.306 108.988 114.554 -0.433 0.000 3.041 119 T HA 0.117 4.468 4.350 0.002 0.000 0.276 119 T C 0.475 174.981 174.700 -0.323 0.000 0.948 119 T CA 0.012 61.921 62.100 -0.318 0.000 0.885 119 T CB 0.013 68.744 68.868 -0.228 0.000 1.175 119 T HN 0.405 nan 8.240 nan 0.000 0.529 120 H N 1.999 120.810 119.070 -0.432 0.000 2.748 120 H HA -0.110 4.448 4.556 0.002 0.000 0.322 120 H C -0.059 174.982 175.328 -0.478 0.000 1.208 120 H CA 1.069 56.815 56.048 -0.504 0.000 1.151 120 H CB -2.160 27.511 29.762 -0.151 0.000 1.505 120 H HN 0.885 nan 8.280 nan 0.000 0.429 121 S N -1.102 114.175 115.700 -0.705 0.000 2.615 121 S HA 0.654 5.124 4.470 0.002 0.000 0.268 121 S C -0.159 174.232 174.600 -0.348 0.000 1.146 121 S CA -1.374 56.632 58.200 -0.322 0.000 0.818 121 S CB 2.459 65.558 63.200 -0.169 0.000 1.111 121 S HN 0.320 nan 8.310 nan 0.000 0.465 122 R N 0.270 120.718 120.500 -0.087 0.000 2.582 122 R HA 0.518 4.859 4.340 0.002 0.000 0.271 122 R C -0.267 175.986 176.300 -0.078 0.000 1.078 122 R CA -0.537 55.538 56.100 -0.041 0.000 1.127 122 R CB 0.268 30.586 30.300 0.030 0.000 1.038 122 R HN 0.527 nan 8.270 nan 0.000 0.500 123 L N 3.512 124.696 121.223 -0.066 0.000 2.436 123 L HA 0.140 4.480 4.340 0.002 0.000 0.265 123 L C -0.956 175.892 176.870 -0.036 0.000 1.168 123 L CA -1.642 53.163 54.840 -0.058 0.000 0.815 123 L CB 0.482 42.512 42.059 -0.047 0.000 1.109 123 L HN 0.510 nan 8.230 nan 0.000 0.462 124 P HA -0.146 nan 4.420 nan 0.000 0.214 124 P C 0.158 177.449 177.300 -0.015 0.000 1.163 124 P CA 1.274 64.362 63.100 -0.021 0.000 0.889 124 P CB 0.175 31.863 31.700 -0.020 0.000 0.790 125 E N -0.669 119.521 120.200 -0.016 0.000 2.391 125 E HA 0.310 4.661 4.350 0.002 0.000 0.255 125 E C 0.189 176.781 176.600 -0.013 0.000 1.187 125 E CA 0.128 56.521 56.400 -0.011 0.000 0.941 125 E CB 0.381 30.076 29.700 -0.008 0.000 1.010 125 E HN -0.012 nan 8.360 nan 0.000 0.458 126 T N 0.186 114.733 114.554 -0.011 0.000 3.032 126 T HA 0.173 4.524 4.350 0.002 0.000 0.312 126 T C -0.889 173.800 174.700 -0.018 0.000 1.078 126 T CA -0.688 61.402 62.100 -0.016 0.000 1.028 126 T CB 1.334 70.194 68.868 -0.014 0.000 1.091 126 T HN 0.270 nan 8.240 nan 0.000 0.457 127 T N 4.180 118.721 114.554 -0.022 0.000 2.814 127 T HA 0.384 4.735 4.350 0.002 0.000 0.297 127 T C 0.261 174.935 174.700 -0.043 0.000 0.956 127 T CA -0.228 61.862 62.100 -0.017 0.000 1.123 127 T CB 0.488 69.352 68.868 -0.007 0.000 0.902 127 T HN 0.543 nan 8.240 nan 0.000 0.528 128 V N 5.088 124.963 119.914 -0.066 0.000 2.530 128 V HA 0.295 4.416 4.120 0.002 0.000 0.282 128 V C 0.145 176.126 176.094 -0.189 0.000 1.048 128 V CA -0.400 61.787 62.300 -0.189 0.000 0.997 128 V CB 1.438 33.083 31.823 -0.297 0.000 0.987 128 V HN 0.623 nan 8.190 nan 0.000 0.477 129 V N 5.997 125.776 119.914 -0.225 0.000 2.376 129 V HA 0.421 4.542 4.120 0.002 0.000 0.287 129 V C -0.738 175.250 176.094 -0.175 0.000 1.015 129 V CA -0.782 61.455 62.300 -0.107 0.000 0.834 129 V CB 1.195 33.015 31.823 -0.006 0.000 1.001 129 V HN 0.718 nan 8.190 nan 0.000 0.428 130 Y N 4.679 124.996 120.300 0.027 0.000 2.326 130 Y HA 0.442 4.993 4.550 0.002 0.000 0.324 130 Y C -1.722 174.193 175.900 0.025 0.000 1.291 130 Y CA -2.523 55.590 58.100 0.022 0.000 1.348 130 Y CB 0.193 38.665 38.460 0.021 0.000 1.294 130 Y HN 0.442 nan 8.280 nan 0.000 0.525 131 P HA 0.076 nan 4.420 nan 0.000 0.263 131 P C -1.024 176.342 177.300 0.110 0.000 1.175 131 P CA 0.405 63.571 63.100 0.110 0.000 0.761 131 P CB 0.429 32.184 31.700 0.093 0.000 0.794 132 A N 2.555 125.431 122.820 0.093 0.000 2.387 132 A HA 0.472 4.793 4.320 0.002 0.000 0.303 132 A C 0.621 178.259 177.584 0.090 0.000 1.145 132 A CA -0.438 51.655 52.037 0.093 0.000 0.801 132 A CB 0.890 19.952 19.000 0.102 0.000 1.342 132 A HN 0.409 nan 8.150 nan 0.000 0.440 133 D N -0.704 119.749 120.400 0.088 0.000 2.201 133 D HA 0.131 4.772 4.640 0.002 0.000 0.209 133 D C 0.198 176.586 176.300 0.148 0.000 0.961 133 D CA 1.446 55.502 54.000 0.093 0.000 0.861 133 D CB 0.261 41.095 40.800 0.057 0.000 0.997 133 D HN 0.195 nan 8.370 nan 0.000 0.486 134 V N 1.312 121.318 119.914 0.154 0.000 2.604 134 V HA 0.377 4.498 4.120 0.002 0.000 0.305 134 V C -0.183 176.030 176.094 0.198 0.000 1.043 134 V CA -0.781 61.655 62.300 0.226 0.000 0.888 134 V CB 2.704 34.652 31.823 0.208 0.000 0.995 134 V HN -0.252 nan 8.190 nan 0.000 0.429 135 V N 5.946 125.996 119.914 0.227 0.000 2.407 135 V HA 0.445 4.566 4.120 0.002 0.000 0.291 135 V C -0.294 175.944 176.094 0.239 0.000 1.018 135 V CA -0.478 61.938 62.300 0.194 0.000 0.842 135 V CB 1.681 33.587 31.823 0.139 0.000 0.996 135 V HN 0.654 nan 8.190 nan 0.000 0.426 136 L N 5.612 126.968 121.223 0.221 0.000 2.261 136 L HA 0.443 4.784 4.340 0.002 0.000 0.289 136 L C -0.692 176.355 176.870 0.294 0.000 1.059 136 L CA -0.113 54.860 54.840 0.221 0.000 0.816 136 L CB 0.584 42.739 42.059 0.161 0.000 1.191 136 L HN 0.521 nan 8.230 nan 0.000 0.431 137 F N 4.216 124.223 119.950 0.095 0.000 2.325 137 F HA 0.333 4.861 4.527 0.001 0.000 0.369 137 F C 0.187 175.975 175.800 -0.019 0.000 1.095 137 F CA -1.349 56.709 58.000 0.096 0.000 1.082 137 F CB 0.831 39.979 39.000 0.247 0.000 1.289 137 F HN 0.477 nan 8.300 nan 0.000 0.462 138 E N 3.802 123.902 120.200 -0.166 0.000 2.175 138 E HA 0.788 5.139 4.350 0.002 0.000 0.278 138 E C -0.435 175.911 176.600 -0.424 0.000 0.969 138 E CA -0.811 55.421 56.400 -0.281 0.000 0.796 138 E CB 1.663 31.293 29.700 -0.117 0.000 1.104 138 E HN 0.744 nan 8.360 nan 0.000 0.395 139 G N 1.955 110.468 108.800 -0.478 0.000 2.616 139 G HA2 0.297 4.257 3.960 0.002 0.000 0.294 139 G HA3 0.297 4.257 3.960 0.002 0.000 0.294 139 G C 0.242 174.902 174.900 -0.400 0.000 1.489 139 G CA -0.486 44.350 45.100 -0.440 0.000 0.836 139 G HN 0.750 nan 8.290 nan 0.000 0.527 140 I N -1.303 119.115 120.570 -0.254 0.000 2.454 140 I HA 0.211 4.382 4.170 0.002 0.000 0.254 140 I C 1.050 177.058 176.117 -0.183 0.000 1.156 140 I CA 1.244 62.457 61.300 -0.145 0.000 1.433 140 I CB -0.058 37.974 38.000 0.054 0.000 1.082 140 I HN 0.223 nan 8.210 nan 0.000 0.432 141 L N 0.311 121.340 121.223 -0.324 0.000 3.347 141 L HA 0.289 4.630 4.340 0.002 0.000 0.306 141 L C 1.194 177.928 176.870 -0.226 0.000 1.301 141 L CA -0.228 54.468 54.840 -0.239 0.000 0.985 141 L CB 1.528 43.373 42.059 -0.355 0.000 1.400 141 L HN 0.007 nan 8.230 nan 0.000 0.601 142 V N -0.169 119.522 119.914 -0.372 0.000 3.217 142 V HA -0.071 4.050 4.120 0.002 0.000 0.264 142 V C 1.171 177.291 176.094 0.043 0.000 1.135 142 V CA 1.411 63.519 62.300 -0.320 0.000 1.142 142 V CB -0.167 31.256 31.823 -0.668 0.000 0.754 142 V HN 0.390 nan 8.190 nan 0.000 0.484 143 F N -2.363 117.664 119.950 0.130 0.000 2.661 143 F HA 0.289 4.817 4.527 0.002 0.000 0.306 143 F C 1.454 177.331 175.800 0.128 0.000 1.094 143 F CA -1.182 56.920 58.000 0.170 0.000 1.254 143 F CB -1.022 38.105 39.000 0.212 0.000 1.040 143 F HN 0.172 nan 8.300 nan 0.000 0.562 144 Y N 1.775 122.169 120.300 0.155 0.000 2.181 144 Y HA -0.106 4.445 4.550 0.001 0.000 0.288 144 Y C 1.352 177.274 175.900 0.038 0.000 1.146 144 Y CA 0.888 59.046 58.100 0.097 0.000 1.164 144 Y CB -0.185 38.281 38.460 0.010 0.000 0.982 144 Y HN -0.022 nan 8.280 nan 0.000 0.515 145 S N 0.515 116.231 115.700 0.026 0.000 2.457 145 S HA 0.202 4.673 4.470 0.002 0.000 0.289 145 S C 0.773 175.298 174.600 -0.124 0.000 1.163 145 S CA -0.339 57.810 58.200 -0.086 0.000 1.078 145 S CB 1.731 64.930 63.200 -0.002 0.000 0.987 145 S HN 0.470 nan 8.310 nan 0.000 0.482 146 Q N 2.618 122.303 119.800 -0.193 0.000 2.118 146 Q HA -0.279 4.062 4.340 0.002 0.000 0.211 146 Q C 1.523 177.431 176.000 -0.153 0.000 0.998 146 Q CA 2.500 58.182 55.803 -0.200 0.000 0.872 146 Q CB -0.482 28.151 28.738 -0.174 0.000 0.925 146 Q HN 0.864 nan 8.270 nan 0.000 0.414 147 E N -0.260 119.857 120.200 -0.139 0.000 2.110 147 E HA -0.158 4.193 4.350 0.002 0.000 0.193 147 E C 2.131 178.682 176.600 -0.081 0.000 0.988 147 E CA 1.480 57.806 56.400 -0.125 0.000 0.804 147 E CB -0.139 29.424 29.700 -0.228 0.000 0.745 147 E HN 0.561 nan 8.360 nan 0.000 0.458 148 I N 0.337 120.867 120.570 -0.066 0.000 2.494 148 I HA -0.139 4.032 4.170 0.002 0.000 0.250 148 I C 2.561 178.554 176.117 -0.207 0.000 1.112 148 I CA 0.317 61.564 61.300 -0.087 0.000 1.438 148 I CB -0.206 37.820 38.000 0.043 0.000 1.111 148 I HN -0.025 nan 8.210 nan 0.000 0.431 149 R N 1.144 121.634 120.500 -0.017 0.000 2.134 149 R HA -0.241 4.100 4.340 0.002 0.000 0.248 149 R C 1.606 177.868 176.300 -0.063 0.000 1.143 149 R CA 2.198 58.348 56.100 0.083 0.000 0.957 149 R CB -0.502 29.722 30.300 -0.127 0.000 0.867 149 R HN 0.388 nan 8.270 nan 0.000 0.441 150 D N -0.146 120.157 120.400 -0.162 0.000 2.312 150 D HA -0.075 4.566 4.640 0.002 0.000 0.211 150 D C 1.775 177.930 176.300 -0.241 0.000 0.964 150 D CA 0.801 54.704 54.000 -0.163 0.000 0.877 150 D CB -0.071 40.648 40.800 -0.136 0.000 0.924 150 D HN 0.290 nan 8.370 nan 0.000 0.515 151 M N -0.415 118.957 119.600 -0.381 0.000 2.296 151 M HA -0.033 4.448 4.480 0.002 0.000 0.265 151 M C 0.320 176.264 176.300 -0.593 0.000 1.064 151 M CA 0.666 55.667 55.300 -0.498 0.000 1.109 151 M CB -0.244 32.004 32.600 -0.586 0.000 1.396 151 M HN -0.114 nan 8.290 nan 0.000 0.430 152 F N 0.023 119.827 119.950 -0.243 0.000 2.443 152 F HA 0.063 4.591 4.527 0.001 0.000 0.353 152 F C 1.711 177.271 175.800 -0.400 0.000 1.101 152 F CA -0.504 57.337 58.000 -0.266 0.000 1.226 152 F CB 0.403 39.368 39.000 -0.058 0.000 1.140 152 F HN 0.049 nan 8.300 nan 0.000 0.557 153 H N 2.230 121.204 119.070 -0.161 0.000 2.403 153 H HA 0.103 4.660 4.556 0.001 0.000 0.298 153 H C 0.065 175.312 175.328 -0.135 0.000 1.059 153 H CA 0.790 56.649 56.048 -0.316 0.000 1.363 153 H CB 0.409 29.581 29.762 -0.983 0.000 1.410 153 H HN 0.301 nan 8.280 nan 0.000 0.528 154 L N 0.684 121.911 121.223 0.007 0.000 2.431 154 L HA 0.384 4.725 4.340 0.002 0.000 0.266 154 L C -0.984 175.908 176.870 0.037 0.000 0.978 154 L CA -0.645 54.246 54.840 0.086 0.000 0.822 154 L CB 2.150 44.342 42.059 0.222 0.000 1.310 154 L HN -0.135 nan 8.230 nan 0.000 0.409 155 R N 6.013 126.504 120.500 -0.015 0.000 2.409 155 R HA 0.661 5.002 4.340 0.002 0.000 0.313 155 R C -1.476 174.862 176.300 0.063 0.000 0.953 155 R CA -0.715 55.330 56.100 -0.091 0.000 0.849 155 R CB 1.477 31.497 30.300 -0.467 0.000 1.171 155 R HN 0.581 nan 8.270 nan 0.000 0.458 156 L N 3.135 124.491 121.223 0.222 0.000 2.334 156 L HA 0.585 4.926 4.340 0.002 0.000 0.276 156 L C -0.746 176.335 176.870 0.352 0.000 1.014 156 L CA -0.894 54.079 54.840 0.222 0.000 0.815 156 L CB 1.428 43.562 42.059 0.125 0.000 1.268 156 L HN 0.478 nan 8.230 nan 0.000 0.428 157 F N 2.327 122.375 119.950 0.164 0.000 2.499 157 F HA 0.472 5.000 4.527 0.002 0.000 0.333 157 F C -0.454 175.400 175.800 0.090 0.000 1.138 157 F CA -0.722 57.373 58.000 0.157 0.000 0.945 157 F CB 1.559 40.673 39.000 0.190 0.000 1.181 157 F HN 0.019 nan 8.300 nan 0.000 0.435 158 V N 4.866 124.660 119.914 -0.201 0.000 2.372 158 V HA 0.086 4.207 4.120 0.002 0.000 0.261 158 V C -0.419 175.683 176.094 0.013 0.000 1.055 158 V CA -0.289 61.973 62.300 -0.063 0.000 0.930 158 V CB 0.640 32.396 31.823 -0.112 0.000 1.031 158 V HN 0.588 nan 8.190 nan 0.000 0.479 159 D N 3.819 124.366 120.400 0.245 0.000 2.347 159 D HA 0.416 5.057 4.640 0.002 0.000 0.235 159 D C -0.199 176.197 176.300 0.160 0.000 1.149 159 D CA 0.275 54.467 54.000 0.321 0.000 0.850 159 D CB 0.832 41.818 40.800 0.311 0.000 1.061 159 D HN 0.556 nan 8.370 nan 0.000 0.487 160 T N 3.530 118.163 114.554 0.132 0.000 2.928 160 T HA 0.201 4.552 4.350 0.002 0.000 0.296 160 T C -0.875 173.860 174.700 0.058 0.000 1.000 160 T CA -0.898 61.241 62.100 0.065 0.000 0.989 160 T CB 1.141 70.020 68.868 0.018 0.000 1.005 160 T HN 0.212 nan 8.240 nan 0.000 0.442 161 D N 1.719 122.146 120.400 0.046 0.000 2.449 161 D HA 0.059 4.700 4.640 0.002 0.000 0.236 161 D C 1.212 177.506 176.300 -0.009 0.000 1.149 161 D CA 0.243 54.266 54.000 0.037 0.000 0.878 161 D CB 0.880 41.699 40.800 0.031 0.000 1.198 161 D HN 0.381 nan 8.370 nan 0.000 0.446 162 S N 1.221 116.908 115.700 -0.022 0.000 2.374 162 S HA -0.210 4.261 4.470 0.002 0.000 0.227 162 S C 1.471 176.040 174.600 -0.052 0.000 1.037 162 S CA 1.550 59.709 58.200 -0.069 0.000 1.024 162 S CB -0.155 63.028 63.200 -0.027 0.000 0.861 162 S HN 0.670 nan 8.310 nan 0.000 0.456 163 D N 1.462 121.846 120.400 -0.026 0.000 2.144 163 D HA -0.077 4.564 4.640 0.002 0.000 0.199 163 D C 1.859 178.121 176.300 -0.064 0.000 0.984 163 D CA 0.816 54.789 54.000 -0.045 0.000 0.834 163 D CB -0.806 39.983 40.800 -0.019 0.000 0.955 163 D HN 0.335 nan 8.370 nan 0.000 0.465 164 V N 0.882 120.768 119.914 -0.046 0.000 2.358 164 V HA -0.191 3.930 4.120 0.002 0.000 0.246 164 V C 2.801 178.854 176.094 -0.068 0.000 1.047 164 V CA 1.760 64.033 62.300 -0.046 0.000 1.035 164 V CB -0.533 31.275 31.823 -0.025 0.000 0.658 164 V HN 0.151 nan 8.190 nan 0.000 0.452 165 R N -0.575 119.877 120.500 -0.080 0.000 2.075 165 R HA -0.132 4.209 4.340 0.002 0.000 0.232 165 R C 2.235 178.453 176.300 -0.138 0.000 1.126 165 R CA 1.401 57.442 56.100 -0.098 0.000 0.963 165 R CB -0.547 29.687 30.300 -0.111 0.000 0.858 165 R HN 0.373 nan 8.270 nan 0.000 0.435 166 L N 1.162 122.265 121.223 -0.199 0.000 2.083 166 L HA -0.157 4.184 4.340 0.002 0.000 0.209 166 L C 2.301 179.041 176.870 -0.217 0.000 1.083 166 L CA 2.127 56.770 54.840 -0.329 0.000 0.752 166 L CB -0.639 41.134 42.059 -0.478 0.000 0.899 166 L HN 0.160 nan 8.230 nan 0.000 0.433 167 S N -0.851 114.761 115.700 -0.147 0.000 2.383 167 S HA -0.206 4.265 4.470 0.002 0.000 0.227 167 S C 2.143 176.691 174.600 -0.088 0.000 1.026 167 S CA 1.004 59.142 58.200 -0.104 0.000 0.981 167 S CB -0.542 62.613 63.200 -0.074 0.000 0.818 167 S HN 0.526 nan 8.310 nan 0.000 0.472 168 R N 1.089 121.538 120.500 -0.084 0.000 2.066 168 R HA 0.053 4.394 4.340 0.002 0.000 0.232 168 R C 2.804 179.059 176.300 -0.076 0.000 1.131 168 R CA 1.549 57.608 56.100 -0.069 0.000 0.955 168 R CB -0.391 29.873 30.300 -0.061 0.000 0.851 168 R HN 0.521 nan 8.270 nan 0.000 0.432 169 R N 0.804 121.249 120.500 -0.093 0.000 2.091 169 R HA -0.135 4.206 4.340 0.002 0.000 0.238 169 R C 1.968 178.215 176.300 -0.088 0.000 1.136 169 R CA 1.572 57.617 56.100 -0.091 0.000 0.959 169 R CB -0.270 29.971 30.300 -0.099 0.000 0.856 169 R HN 0.057 nan 8.270 nan 0.000 0.437 170 V N 1.518 121.372 119.914 -0.101 0.000 2.223 170 V HA -0.267 3.854 4.120 0.002 0.000 0.244 170 V C 2.469 178.525 176.094 -0.063 0.000 1.045 170 V CA 1.978 64.228 62.300 -0.083 0.000 1.000 170 V CB -0.533 31.235 31.823 -0.092 0.000 0.635 170 V HN 0.387 nan 8.190 nan 0.000 0.445 171 L N -0.148 121.039 121.223 -0.060 0.000 2.081 171 L HA -0.229 4.112 4.340 0.002 0.000 0.212 171 L C 2.755 179.597 176.870 -0.048 0.000 1.080 171 L CA 1.803 56.614 54.840 -0.048 0.000 0.754 171 L CB -0.363 41.669 42.059 -0.044 0.000 0.893 171 L HN 0.292 nan 8.230 nan 0.000 0.433 172 R N -0.362 120.104 120.500 -0.056 0.000 2.235 172 R HA -0.101 4.240 4.340 0.002 0.000 0.213 172 R C -0.207 176.053 176.300 -0.067 0.000 1.059 172 R CA 1.020 57.085 56.100 -0.060 0.000 0.997 172 R CB 0.084 30.343 30.300 -0.067 0.000 0.884 172 R HN 0.303 nan 8.270 nan 0.000 0.462 173 D N 0.585 120.947 120.400 -0.064 0.000 3.018 173 D HA 0.128 4.769 4.640 0.002 0.000 0.331 173 D C -0.851 175.423 176.300 -0.044 0.000 1.334 173 D CA -0.062 53.900 54.000 -0.063 0.000 0.900 173 D CB 1.481 42.242 40.800 -0.065 0.000 1.059 173 D HN -0.097 nan 8.370 nan 0.000 0.498 174 V N 1.382 121.272 119.914 -0.040 0.000 2.737 174 V HA 0.300 4.420 4.120 0.002 0.000 0.320 174 V C 0.505 176.582 176.094 -0.029 0.000 1.174 174 V CA -0.225 62.057 62.300 -0.030 0.000 1.355 174 V CB -0.301 31.506 31.823 -0.027 0.000 1.558 174 V HN 0.081 nan 8.190 nan 0.000 0.618 180 L N 2.322 123.552 121.223 0.011 0.000 2.040 180 L HA -0.256 4.084 4.340 0.002 0.000 0.228 180 L C 2.062 178.947 176.870 0.026 0.000 1.092 180 L CA 2.260 57.106 54.840 0.011 0.000 0.805 180 L CB -0.173 41.888 42.059 0.005 0.000 0.905 180 L HN 0.723 nan 8.230 nan 0.000 0.443 181 E N -0.989 119.229 120.200 0.030 0.000 2.106 181 E HA -0.262 4.089 4.350 0.002 0.000 0.192 181 E C 2.119 178.754 176.600 0.059 0.000 0.984 181 E CA 1.247 57.671 56.400 0.040 0.000 0.806 181 E CB 0.106 29.826 29.700 0.034 0.000 0.750 181 E HN 0.551 nan 8.360 nan 0.000 0.458 182 Q N 0.175 120.013 119.800 0.063 0.000 2.046 182 Q HA -0.128 4.213 4.340 0.002 0.000 0.200 182 Q C 2.260 178.324 176.000 0.107 0.000 0.975 182 Q CA 1.603 57.458 55.803 0.087 0.000 0.836 182 Q CB -0.104 28.683 28.738 0.082 0.000 0.896 182 Q HN 0.349 nan 8.270 nan 0.000 0.428 183 I N 0.486 121.108 120.570 0.085 0.000 2.163 183 I HA -0.311 3.860 4.170 0.002 0.000 0.243 183 I C 2.174 178.365 176.117 0.123 0.000 1.085 183 I CA 1.228 62.584 61.300 0.093 0.000 1.347 183 I CB -0.335 37.691 38.000 0.043 0.000 1.044 183 I HN 0.212 nan 8.210 nan 0.000 0.408 184 L N -0.005 121.272 121.223 0.091 0.000 2.027 184 L HA -0.179 4.162 4.340 0.002 0.000 0.206 184 L C 2.668 179.635 176.870 0.161 0.000 1.074 184 L CA 1.680 56.585 54.840 0.107 0.000 0.745 184 L CB -0.938 41.154 42.059 0.056 0.000 0.898 184 L HN 0.290 nan 8.230 nan 0.000 0.433 185 T N -1.496 113.135 114.554 0.128 0.000 2.833 185 T HA -0.215 4.136 4.350 0.002 0.000 0.269 185 T C 1.884 176.680 174.700 0.159 0.000 1.054 185 T CA 0.885 63.057 62.100 0.119 0.000 1.135 185 T CB -0.143 68.781 68.868 0.093 0.000 0.869 185 T HN 0.246 nan 8.240 nan 0.000 0.466 186 Q N -0.198 119.732 119.800 0.216 0.000 2.167 186 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 186 Q C 1.980 178.170 176.000 0.316 0.000 0.970 186 Q CA 1.116 57.104 55.803 0.309 0.000 0.855 186 Q CB -0.229 28.683 28.738 0.291 0.000 0.911 186 Q HN 0.689 nan 8.270 nan 0.000 0.438 187 Y N 1.076 121.465 120.300 0.148 0.000 2.133 187 Y HA -0.212 4.339 4.550 0.002 0.000 0.287 187 Y C 2.491 178.452 175.900 0.103 0.000 1.134 187 Y CA 2.436 60.611 58.100 0.124 0.000 1.133 187 Y CB -0.505 37.999 38.460 0.072 0.000 0.987 187 Y HN 0.222 nan 8.280 nan 0.000 0.502 188 T N -2.937 111.679 114.554 0.103 0.000 2.777 188 T HA -0.177 4.174 4.350 0.002 0.000 0.266 188 T C 1.864 176.504 174.700 -0.100 0.000 1.040 188 T CA 1.899 63.990 62.100 -0.016 0.000 1.141 188 T CB -1.279 67.633 68.868 0.073 0.000 0.868 188 T HN 0.545 nan 8.240 nan 0.000 0.444 189 T N -1.132 113.358 114.554 -0.106 0.000 2.894 189 T HA 0.188 4.538 4.350 0.002 0.000 0.258 189 T C 1.616 176.079 174.700 -0.394 0.000 1.043 189 T CA 0.345 62.272 62.100 -0.289 0.000 1.141 189 T CB -0.594 68.031 68.868 -0.406 0.000 0.873 189 T HN 0.429 nan 8.240 nan 0.000 0.449 190 F N 0.175 120.124 119.950 -0.003 0.000 2.553 190 F HA 0.361 4.889 4.527 0.002 0.000 0.282 190 F C 2.465 178.276 175.800 0.017 0.000 1.089 190 F CA -0.208 57.803 58.000 0.018 0.000 1.411 190 F CB 0.362 39.389 39.000 0.046 0.000 1.125 190 F HN -0.049 nan 8.300 nan 0.000 0.610 191 V N 0.276 120.269 119.914 0.131 0.000 2.379 191 V HA -0.186 3.935 4.120 0.002 0.000 0.243 191 V C 2.270 178.297 176.094 -0.111 0.000 1.035 191 V CA 1.577 63.907 62.300 0.050 0.000 1.035 191 V CB -0.497 31.359 31.823 0.056 0.000 0.673 191 V HN 0.172 nan 8.190 nan 0.000 0.457 192 K N 0.652 120.770 120.400 -0.470 0.000 2.044 192 K HA -0.202 4.119 4.320 0.002 0.000 0.210 192 K C -0.214 176.375 176.600 -0.017 0.000 1.049 192 K CA 2.193 58.281 56.287 -0.333 0.000 0.927 192 K CB -1.096 31.162 32.500 -0.403 0.000 0.713 192 K HN 0.410 nan 8.250 nan 0.000 0.443 193 P HA -0.092 nan 4.420 nan 0.000 0.215 193 P C 0.992 178.304 177.300 0.019 0.000 1.157 193 P CA 1.809 64.906 63.100 -0.005 0.000 0.863 193 P CB -0.106 31.584 31.700 -0.017 0.000 0.787 194 A N -0.778 122.127 122.820 0.143 0.000 1.908 194 A HA -0.214 4.107 4.320 0.002 0.000 0.218 194 A C 2.152 179.892 177.584 0.259 0.000 1.181 194 A CA 1.518 53.732 52.037 0.295 0.000 0.627 194 A CB -1.895 17.360 19.000 0.426 0.000 0.818 194 A HN 0.154 nan 8.150 nan 0.000 0.445 195 F N 0.906 120.924 119.950 0.115 0.000 2.069 195 F HA -0.182 4.346 4.527 0.001 0.000 0.298 195 F C 2.142 177.982 175.800 0.067 0.000 1.113 195 F CA 2.346 60.413 58.000 0.112 0.000 1.214 195 F CB -0.403 38.652 39.000 0.091 0.000 0.978 195 F HN 0.358 nan 8.300 nan 0.000 0.474 196 E N -0.410 119.770 120.200 -0.034 0.000 2.150 196 E HA -0.217 4.134 4.350 0.002 0.000 0.193 196 E C 2.159 178.608 176.600 -0.253 0.000 0.985 196 E CA 1.243 57.551 56.400 -0.154 0.000 0.814 196 E CB -0.188 29.518 29.700 0.009 0.000 0.752 196 E HN 0.584 nan 8.360 nan 0.000 0.466 197 E N -0.737 119.262 120.200 -0.335 0.000 2.140 197 E HA -0.064 4.287 4.350 0.002 0.000 0.191 197 E C 1.259 177.534 176.600 -0.542 0.000 0.973 197 E CA 0.634 56.700 56.400 -0.557 0.000 0.829 197 E CB 0.234 29.359 29.700 -0.958 0.000 0.781 197 E HN 0.215 nan 8.360 nan 0.000 0.466 198 F N -1.255 118.653 119.950 -0.069 0.000 2.553 198 F HA 0.069 4.597 4.527 0.002 0.000 0.282 198 F C 2.391 178.197 175.800 0.010 0.000 1.089 198 F CA -0.192 57.791 58.000 -0.029 0.000 1.411 198 F CB -0.121 38.725 39.000 -0.257 0.000 1.125 198 F HN 0.179 nan 8.300 nan 0.000 0.610 199 C N 0.355 119.681 119.300 0.044 0.000 2.564 199 C HA 0.068 4.529 4.460 0.002 0.000 0.281 199 C C 2.659 177.586 174.990 -0.105 0.000 1.314 199 C CA 0.226 59.233 59.018 -0.018 0.000 1.706 199 C CB -1.055 26.650 27.740 -0.058 0.000 2.109 199 C HN 0.459 nan 8.230 nan 0.000 0.502 200 L N 2.336 123.246 121.223 -0.522 0.000 2.042 200 L HA 0.035 4.376 4.340 0.002 0.000 0.210 200 L C -0.791 175.970 176.870 -0.181 0.000 1.076 200 L CA 2.420 57.028 54.840 -0.387 0.000 0.749 200 L CB -1.723 40.015 42.059 -0.535 0.000 0.893 200 L HN 0.232 nan 8.230 nan 0.000 0.432 201 P HA -0.103 nan 4.420 nan 0.000 0.222 201 P C 1.454 178.698 177.300 -0.094 0.000 1.147 201 P CA 1.685 64.721 63.100 -0.106 0.000 0.790 201 P CB -0.377 31.290 31.700 -0.055 0.000 0.780 202 T N -3.407 111.193 114.554 0.076 0.000 3.085 202 T HA -0.020 4.331 4.350 0.002 0.000 0.263 202 T C 1.744 176.550 174.700 0.176 0.000 1.127 202 T CA 0.467 62.731 62.100 0.273 0.000 1.103 202 T CB -0.575 68.613 68.868 0.534 0.000 0.921 202 T HN 0.070 nan 8.240 nan 0.000 0.510 203 K N 2.308 122.629 120.400 -0.133 0.000 2.160 203 K HA -0.198 4.123 4.320 0.002 0.000 0.206 203 K C 2.354 178.737 176.600 -0.362 0.000 1.047 203 K CA 1.668 57.592 56.287 -0.604 0.000 0.930 203 K CB -0.252 31.589 32.500 -1.099 0.000 0.720 203 K HN 0.630 nan 8.250 nan 0.000 0.450 204 K N -0.476 119.699 120.400 -0.374 0.000 2.360 204 K HA -0.191 4.130 4.320 0.002 0.000 0.201 204 K C 1.027 177.393 176.600 -0.389 0.000 1.046 204 K CA 1.477 57.523 56.287 -0.401 0.000 0.945 204 K CB -0.264 31.947 32.500 -0.481 0.000 0.750 204 K HN 0.348 nan 8.250 nan 0.000 0.464 205 Y N 1.405 121.638 120.300 -0.110 0.000 2.511 205 Y HA 0.213 4.764 4.550 0.001 0.000 0.279 205 Y C 1.275 177.004 175.900 -0.284 0.000 1.157 205 Y CA -0.429 57.562 58.100 -0.182 0.000 1.300 205 Y CB 0.201 38.542 38.460 -0.197 0.000 1.052 205 Y HN 0.114 nan 8.280 nan 0.000 0.529 206 A N 0.670 123.440 122.820 -0.084 0.000 2.462 206 A HA 0.009 4.330 4.320 0.002 0.000 0.243 206 A C 0.669 178.221 177.584 -0.053 0.000 1.076 206 A CA -0.119 51.887 52.037 -0.052 0.000 0.773 206 A CB 0.231 19.302 19.000 0.118 0.000 1.010 206 A HN 0.297 nan 8.150 nan 0.000 0.493 207 D N 0.547 120.922 120.400 -0.042 0.000 2.197 207 D HA 0.082 4.723 4.640 0.002 0.000 0.212 207 D C 0.122 176.428 176.300 0.010 0.000 0.963 207 D CA 1.393 55.383 54.000 -0.017 0.000 0.864 207 D CB 0.194 40.987 40.800 -0.012 0.000 1.009 207 D HN 0.250 nan 8.370 nan 0.000 0.479 208 V N 1.568 121.505 119.914 0.038 0.000 2.540 208 V HA 0.352 4.473 4.120 0.002 0.000 0.302 208 V C -0.148 176.005 176.094 0.098 0.000 1.035 208 V CA -0.672 61.659 62.300 0.052 0.000 0.873 208 V CB 2.523 34.373 31.823 0.044 0.000 0.992 208 V HN -0.068 nan 8.190 nan 0.000 0.428 209 I N 5.380 126.006 120.570 0.093 0.000 2.377 209 I HA 0.475 4.646 4.170 0.002 0.000 0.293 209 I C -0.552 175.639 176.117 0.124 0.000 0.987 209 I CA -0.372 61.017 61.300 0.148 0.000 1.185 209 I CB 1.710 39.780 38.000 0.117 0.000 1.341 209 I HN 0.426 nan 8.210 nan 0.000 0.455 210 I N 8.691 129.348 120.570 0.144 0.000 2.330 210 I HA 0.286 4.457 4.170 0.002 0.000 0.286 210 I C -2.087 174.090 176.117 0.100 0.000 1.025 210 I CA -1.900 59.458 61.300 0.098 0.000 1.197 210 I CB 1.123 39.168 38.000 0.075 0.000 1.358 210 I HN 0.279 nan 8.210 nan 0.000 0.467 211 P HA 0.231 nan 4.420 nan 0.000 0.272 211 P C 0.199 177.532 177.300 0.054 0.000 1.230 211 P CA 0.027 63.172 63.100 0.075 0.000 0.788 211 P CB 1.190 32.925 31.700 0.059 0.000 0.949 212 R N 0.079 120.607 120.500 0.047 0.000 1.478 212 R HA -0.276 4.065 4.340 0.002 0.000 0.042 212 R C 1.173 177.485 176.300 0.020 0.000 0.955 212 R CA 2.204 58.322 56.100 0.029 0.000 1.937 212 R CB -2.229 28.085 30.300 0.024 0.000 0.236 212 R HN 0.879 nan 8.270 nan 0.000 0.725 213 G N -2.487 106.324 108.800 0.019 0.000 2.113 213 G HA2 -0.114 3.847 3.960 0.002 0.000 0.082 213 G HA3 -0.114 3.847 3.960 0.002 0.000 0.082 213 G C 0.175 175.082 174.900 0.011 0.000 1.155 213 G CA -0.094 45.012 45.100 0.010 0.000 1.241 213 G HN 0.477 nan 8.290 nan 0.000 0.453 214 V N 1.985 121.903 119.914 0.006 0.000 3.305 214 V HA 0.079 4.200 4.120 0.002 0.000 0.269 214 V C 1.806 177.906 176.094 0.010 0.000 1.157 214 V CA 2.164 64.469 62.300 0.008 0.000 1.157 214 V CB -0.308 31.518 31.823 0.005 0.000 0.772 214 V HN 0.529 nan 8.190 nan 0.000 0.498 215 D N 0.127 120.532 120.400 0.010 0.000 2.347 215 D HA -0.019 4.622 4.640 0.002 0.000 0.213 215 D C 1.077 177.386 176.300 0.014 0.000 0.985 215 D CA 0.382 54.389 54.000 0.011 0.000 0.879 215 D CB -0.135 40.670 40.800 0.009 0.000 0.919 215 D HN 0.328 nan 8.370 nan 0.000 0.526 216 N N 1.464 120.174 118.700 0.018 0.000 3.188 216 N HA 0.027 4.768 4.740 0.002 0.000 0.279 216 N C 1.125 176.649 175.510 0.022 0.000 1.213 216 N CA -0.111 52.952 53.050 0.022 0.000 1.138 216 N CB 0.171 38.674 38.487 0.027 0.000 1.417 216 N HN -0.072 nan 8.380 nan 0.000 0.526 217 M N 0.248 119.860 119.600 0.020 0.000 2.229 217 M HA -0.090 4.391 4.480 0.002 0.000 0.264 217 M C 1.719 178.033 176.300 0.022 0.000 1.063 217 M CA 0.800 56.113 55.300 0.020 0.000 1.114 217 M CB -0.545 32.066 32.600 0.017 0.000 1.387 217 M HN 0.166 nan 8.290 nan 0.000 0.420 218 V N 0.489 120.416 119.914 0.022 0.000 2.295 218 V HA -0.238 3.883 4.120 0.002 0.000 0.246 218 V C 2.717 178.827 176.094 0.027 0.000 1.049 218 V CA 1.849 64.163 62.300 0.023 0.000 1.024 218 V CB -1.438 30.398 31.823 0.021 0.000 0.648 218 V HN 0.473 nan 8.190 nan 0.000 0.447 219 A N -0.050 122.787 122.820 0.029 0.000 1.877 219 A HA -0.182 4.139 4.320 0.002 0.000 0.216 219 A C 2.181 179.787 177.584 0.037 0.000 1.186 219 A CA 2.029 54.086 52.037 0.034 0.000 0.620 219 A CB -0.563 18.459 19.000 0.037 0.000 0.822 219 A HN 0.492 nan 8.150 nan 0.000 0.443 220 I N 0.186 120.777 120.570 0.035 0.000 2.179 220 I HA -0.272 3.899 4.170 0.002 0.000 0.242 220 I C 2.155 178.296 176.117 0.041 0.000 1.088 220 I CA 1.334 62.657 61.300 0.039 0.000 1.357 220 I CB -0.455 37.565 38.000 0.033 0.000 1.051 220 I HN 0.269 nan 8.210 nan 0.000 0.409 221 N N 0.670 119.391 118.700 0.035 0.000 2.094 221 N HA -0.211 4.530 4.740 0.002 0.000 0.191 221 N C 1.792 177.327 175.510 0.042 0.000 1.023 221 N CA 1.246 54.316 53.050 0.035 0.000 0.857 221 N CB -0.594 37.910 38.487 0.027 0.000 1.013 221 N HN 0.212 nan 8.380 nan 0.000 0.426 222 L N 0.887 122.135 121.223 0.042 0.000 2.042 222 L HA -0.077 4.264 4.340 0.002 0.000 0.210 222 L C 1.837 178.749 176.870 0.070 0.000 1.076 222 L CA 1.375 56.245 54.840 0.050 0.000 0.749 222 L CB -0.337 41.745 42.059 0.038 0.000 0.893 222 L HN 0.098 nan 8.230 nan 0.000 0.432 223 I N -1.536 119.075 120.570 0.067 0.000 2.353 223 I HA -0.173 3.998 4.170 0.002 0.000 0.248 223 I C 2.497 178.680 176.117 0.110 0.000 1.119 223 I CA 0.949 62.304 61.300 0.091 0.000 1.417 223 I CB -1.057 36.992 38.000 0.081 0.000 1.078 223 I HN 0.095 nan 8.210 nan 0.000 0.421 224 V N 0.903 120.863 119.914 0.077 0.000 2.295 224 V HA -0.297 3.824 4.120 0.002 0.000 0.246 224 V C 2.626 178.751 176.094 0.052 0.000 1.049 224 V CA 1.910 64.247 62.300 0.062 0.000 1.024 224 V CB -0.774 31.076 31.823 0.044 0.000 0.648 224 V HN 0.375 nan 8.190 nan 0.000 0.447 225 Q N 0.299 120.131 119.800 0.054 0.000 2.112 225 Q HA -0.284 4.057 4.340 0.002 0.000 0.206 225 Q C 2.085 178.105 176.000 0.033 0.000 0.987 225 Q CA 2.539 58.365 55.803 0.038 0.000 0.858 225 Q CB -0.626 28.138 28.738 0.044 0.000 0.905 225 Q HN 0.810 nan 8.270 nan 0.000 0.420 226 H N -0.732 118.323 119.070 -0.026 0.000 2.387 226 H HA 0.001 4.558 4.556 0.001 0.000 0.299 226 H C 1.696 176.959 175.328 -0.109 0.000 1.090 226 H CA 1.957 57.968 56.048 -0.062 0.000 1.332 226 H CB -0.071 29.667 29.762 -0.040 0.000 1.386 226 H HN 0.352 nan 8.280 nan 0.000 0.516 227 I N -0.203 120.376 120.570 0.015 0.000 2.315 227 I HA -0.225 3.946 4.170 0.002 0.000 0.248 227 I C 2.333 178.398 176.117 -0.087 0.000 1.117 227 I CA 1.119 62.393 61.300 -0.044 0.000 1.404 227 I CB -0.198 37.832 38.000 0.050 0.000 1.071 227 I HN 0.317 nan 8.210 nan 0.000 0.419 228 Q N 0.975 120.739 119.800 -0.059 0.000 2.084 228 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 228 Q C 1.702 177.640 176.000 -0.102 0.000 0.978 228 Q CA 1.781 57.549 55.803 -0.059 0.000 0.844 228 Q CB -0.025 28.694 28.738 -0.033 0.000 0.898 228 Q HN 0.402 nan 8.270 nan 0.000 0.426 229 D N -0.381 119.924 120.400 -0.158 0.000 2.097 229 D HA -0.146 4.495 4.640 0.002 0.000 0.195 229 D C 1.825 177.987 176.300 -0.229 0.000 0.989 229 D CA 1.100 54.982 54.000 -0.197 0.000 0.827 229 D CB -0.184 40.452 40.800 -0.274 0.000 0.966 229 D HN 0.322 nan 8.370 nan 0.000 0.456 230 I N 0.585 120.966 120.570 -0.316 0.000 2.127 230 I HA -0.263 3.908 4.170 0.002 0.000 0.241 230 I C 2.472 178.494 176.117 -0.159 0.000 1.075 230 I CA 0.807 61.931 61.300 -0.293 0.000 1.334 230 I CB -0.221 37.542 38.000 -0.395 0.000 1.040 230 I HN -0.015 nan 8.210 nan 0.000 0.405 231 L N 0.445 121.597 121.223 -0.118 0.000 1.989 231 L HA -0.252 4.088 4.340 0.002 0.000 0.211 231 L C 2.188 179.023 176.870 -0.058 0.000 1.071 231 L CA 1.417 56.219 54.840 -0.064 0.000 0.749 231 L CB -0.838 41.197 42.059 -0.040 0.000 0.890 231 L HN 0.324 nan 8.230 nan 0.000 0.431 232 N N 0.312 118.973 118.700 -0.066 0.000 2.443 232 N HA -0.096 4.644 4.740 0.002 0.000 0.184 232 N C 1.327 176.804 175.510 -0.054 0.000 1.037 232 N CA 1.207 54.225 53.050 -0.053 0.000 0.896 232 N CB -0.221 38.234 38.487 -0.053 0.000 0.959 232 N HN 0.494 nan 8.380 nan 0.000 0.442 233 G N 0.579 109.336 108.800 -0.071 0.000 2.160 233 G HA2 -0.216 3.745 3.960 0.002 0.000 0.244 233 G HA3 -0.216 3.745 3.960 0.002 0.000 0.244 233 G C 0.060 174.919 174.900 -0.068 0.000 1.022 233 G CA 0.215 45.276 45.100 -0.065 0.000 0.741 233 G HN 0.292 nan 8.290 nan 0.000 0.508 234 D N -0.553 119.795 120.400 -0.087 0.000 2.328 234 D HA 0.341 4.982 4.640 0.002 0.000 0.221 234 D C 1.154 177.392 176.300 -0.102 0.000 1.072 234 D CA 0.783 54.733 54.000 -0.082 0.000 0.850 234 D CB 0.786 41.538 40.800 -0.080 0.000 0.922 234 D HN 0.665 nan 8.370 nan 0.000 0.516 235 I N 0.000 120.493 120.570 -0.128 0.000 2.984 235 I HA 0.000 4.171 4.170 0.002 0.000 0.288 235 I CA 0.000 61.215 61.300 -0.142 0.000 1.566 235 I CB 0.000 37.861 38.000 -0.231 0.000 1.214 235 I HN 0.000 nan 8.210 nan 0.000 0.494