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 3bmc_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.539 176.600 -0.101 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 3 A N 4.461 127.205 122.820 -0.126 0.000 2.388 3 A HA 0.595 4.915 4.320 0.000 0.000 0.257 3 A C -2.233 175.220 177.584 -0.218 0.000 1.095 3 A CA -0.993 50.924 52.037 -0.200 0.000 0.791 3 A CB 0.099 18.968 19.000 -0.220 0.000 1.029 3 A HN 0.399 nan 8.150 nan 0.000 0.489 4 P HA 0.428 nan 4.420 nan 0.000 0.274 4 P C -0.596 176.626 177.300 -0.130 0.000 1.256 4 P CA -0.066 62.896 63.100 -0.230 0.000 0.795 4 P CB 1.019 32.498 31.700 -0.369 0.000 1.038 5 A N 0.071 122.910 122.820 0.032 0.000 2.393 5 A HA 0.733 5.053 4.320 0.000 0.000 0.306 5 A C -1.019 176.665 177.584 0.167 0.000 1.050 5 A CA -0.623 51.432 52.037 0.031 0.000 0.724 5 A CB 1.474 20.461 19.000 -0.021 0.000 1.248 5 A HN 0.597 nan 8.150 nan 0.000 0.424 6 A N 1.259 124.161 122.820 0.135 0.000 2.386 6 A HA 0.721 5.041 4.320 0.000 0.000 0.311 6 A C -0.970 176.680 177.584 0.110 0.000 1.068 6 A CA -0.488 51.598 52.037 0.081 0.000 0.743 6 A CB 1.429 20.364 19.000 -0.109 0.000 1.258 6 A HN 1.191 nan 8.150 nan 0.000 0.429 7 V N 2.342 122.324 119.914 0.112 0.000 2.394 7 V HA 0.447 4.568 4.120 0.000 0.000 0.282 7 V C -0.419 175.711 176.094 0.060 0.000 1.031 7 V CA -0.317 62.053 62.300 0.116 0.000 0.881 7 V CB 1.420 33.323 31.823 0.133 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.451 8 V N 4.400 124.362 119.914 0.080 0.000 2.409 8 V HA 0.428 4.548 4.120 0.000 0.000 0.291 8 V C 0.392 176.563 176.094 0.129 0.000 1.020 8 V CA -0.601 61.737 62.300 0.063 0.000 0.848 8 V CB 1.980 33.832 31.823 0.048 0.000 0.990 8 V HN 0.990 nan 8.190 nan 0.000 0.430 9 T N 0.816 115.435 114.554 0.108 0.000 2.910 9 T HA 0.539 4.890 4.350 0.000 0.000 0.293 9 T C 0.939 175.811 174.700 0.286 0.000 1.015 9 T CA 0.301 62.530 62.100 0.216 0.000 1.094 9 T CB 1.340 70.204 68.868 -0.007 0.000 0.968 9 T HN 1.937 nan 8.240 nan 0.000 0.521 10 G N 1.169 110.256 108.800 0.479 0.000 2.372 10 G HA2 0.030 3.990 3.960 0.000 0.000 0.297 10 G HA3 0.030 3.990 3.960 0.000 0.000 0.297 10 G C 0.589 175.571 174.900 0.137 0.000 1.005 10 G CA -0.045 45.191 45.100 0.226 0.000 1.173 10 G HN 1.562 nan 8.290 nan 0.000 0.511 11 A N -0.674 122.223 122.820 0.128 0.000 2.387 11 A HA 0.744 5.064 4.320 0.000 0.000 0.234 11 A C 2.223 179.834 177.584 0.045 0.000 1.253 11 A CA 1.180 53.266 52.037 0.082 0.000 0.894 11 A CB 0.037 19.093 19.000 0.093 0.000 0.963 11 A HN 1.748 nan 8.150 nan 0.000 0.508 12 A N 0.102 122.948 122.820 0.042 0.000 1.968 12 A HA 0.187 4.507 4.320 0.000 0.000 0.217 12 A C 1.096 178.676 177.584 -0.006 0.000 1.169 12 A CA 1.050 53.086 52.037 -0.002 0.000 0.638 12 A CB 0.073 19.066 19.000 -0.012 0.000 0.812 12 A HN 0.449 nan 8.150 nan 0.000 0.446 13 K N -2.854 117.552 120.400 0.010 0.000 2.439 13 K HA 0.607 4.927 4.320 0.000 0.000 0.260 13 K C 0.102 176.703 176.600 0.002 0.000 1.032 13 K CA -1.028 55.261 56.287 0.002 0.000 0.882 13 K CB 1.648 34.151 32.500 0.005 0.000 1.420 13 K HN 0.214 nan 8.250 nan 0.000 0.455 14 R N -0.282 120.213 120.500 -0.007 0.000 3.750 14 R HA -0.316 4.024 4.340 0.000 0.000 0.495 14 R C 1.513 177.803 176.300 -0.016 0.000 0.241 14 R CA 1.771 57.862 56.100 -0.015 0.000 1.551 14 R CB -1.547 28.740 30.300 -0.021 0.000 0.956 14 R HN 0.612 nan 8.270 nan 0.000 0.584 15 I N 0.407 120.964 120.570 -0.022 0.000 2.286 15 I HA -0.188 3.982 4.170 0.000 0.000 0.248 15 I C 2.482 178.594 176.117 -0.009 0.000 1.115 15 I CA 1.846 63.133 61.300 -0.022 0.000 1.392 15 I CB -0.807 37.172 38.000 -0.035 0.000 1.065 15 I HN 0.783 nan 8.210 nan 0.000 0.418 16 G N 0.879 109.681 108.800 0.004 0.000 2.418 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 16 G C 1.770 176.679 174.900 0.016 0.000 1.158 16 G CA 0.821 45.932 45.100 0.020 0.000 0.771 16 G HN 0.298 nan 8.290 nan 0.000 0.545 17 R N 0.599 121.104 120.500 0.009 0.000 2.075 17 R HA 0.115 4.456 4.340 0.000 0.000 0.232 17 R C 2.758 179.057 176.300 -0.002 0.000 1.126 17 R CA 1.629 57.730 56.100 0.002 0.000 0.963 17 R CB -0.442 29.854 30.300 -0.007 0.000 0.858 17 R HN 0.247 nan 8.270 nan 0.000 0.435 18 A N 0.825 123.643 122.820 -0.004 0.000 1.930 18 A HA -0.071 4.249 4.320 0.000 0.000 0.217 18 A C 2.159 179.743 177.584 -0.000 0.000 1.175 18 A CA 1.328 53.364 52.037 -0.003 0.000 0.627 18 A CB -0.474 18.523 19.000 -0.007 0.000 0.815 18 A HN 0.383 nan 8.150 nan 0.000 0.443 19 I N -0.181 120.385 120.570 -0.006 0.000 2.226 19 I HA -0.299 3.871 4.170 0.000 0.000 0.245 19 I C 2.963 179.073 176.117 -0.013 0.000 1.100 19 I CA 1.157 62.448 61.300 -0.015 0.000 1.374 19 I CB -0.362 37.624 38.000 -0.023 0.000 1.057 19 I HN 0.359 nan 8.210 nan 0.000 0.413 20 A N 0.378 123.199 122.820 0.002 0.000 1.898 20 A HA -0.126 4.194 4.320 0.000 0.000 0.216 20 A C 2.453 180.060 177.584 0.038 0.000 1.181 20 A CA 1.541 53.588 52.037 0.016 0.000 0.620 20 A CB -0.932 18.080 19.000 0.021 0.000 0.819 20 A HN 0.218 nan 8.150 nan 0.000 0.442 21 V N 0.154 120.083 119.914 0.024 0.000 2.255 21 V HA -0.289 3.831 4.120 0.000 0.000 0.247 21 V C 2.570 178.717 176.094 0.088 0.000 1.051 21 V CA 2.510 64.835 62.300 0.041 0.000 1.018 21 V CB -0.600 31.232 31.823 0.016 0.000 0.641 21 V HN 0.648 nan 8.190 nan 0.000 0.445 22 K N -0.567 119.865 120.400 0.054 0.000 2.097 22 K HA -0.094 4.226 4.320 0.000 0.000 0.205 22 K C 2.132 178.773 176.600 0.069 0.000 1.050 22 K CA 1.146 57.465 56.287 0.054 0.000 0.938 22 K CB -0.162 32.355 32.500 0.029 0.000 0.718 22 K HN 0.360 nan 8.250 nan 0.000 0.442 23 L N 0.099 121.346 121.223 0.039 0.000 2.042 23 L HA -0.251 4.089 4.340 0.000 0.000 0.210 23 L C 2.720 179.709 176.870 0.199 0.000 1.076 23 L CA 1.458 56.312 54.840 0.024 0.000 0.749 23 L CB -0.636 41.327 42.059 -0.160 0.000 0.893 23 L HN 0.420 nan 8.230 nan 0.000 0.432 24 H N 0.267 119.378 119.070 0.068 0.000 2.321 24 H HA -0.192 4.365 4.556 0.000 0.000 0.300 24 H C 2.197 177.557 175.328 0.054 0.000 1.087 24 H CA 1.973 58.057 56.048 0.060 0.000 1.319 24 H CB 0.202 29.979 29.762 0.025 0.000 1.379 24 H HN 0.448 nan 8.280 nan 0.000 0.501 25 Q N -0.570 119.305 119.800 0.126 0.000 2.226 25 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 25 Q C 2.141 178.156 176.000 0.024 0.000 0.975 25 Q CA 1.766 57.604 55.803 0.059 0.000 0.866 25 Q CB 0.134 28.917 28.738 0.075 0.000 0.915 25 Q HN 0.413 nan 8.270 nan 0.000 0.440 26 T N -1.307 113.290 114.554 0.071 0.000 2.951 26 T HA 0.015 4.365 4.350 0.000 0.000 0.268 26 T C 1.185 175.882 174.700 -0.005 0.000 1.073 26 T CA 1.235 63.383 62.100 0.080 0.000 1.134 26 T CB 0.138 69.124 68.868 0.196 0.000 0.884 26 T HN 0.586 nan 8.240 nan 0.000 0.479 27 G N -0.372 108.400 108.800 -0.047 0.000 2.321 27 G HA2 -0.100 3.860 3.960 0.000 0.000 0.174 27 G HA3 -0.100 3.860 3.960 0.000 0.000 0.174 27 G C -0.246 174.484 174.900 -0.284 0.000 1.008 27 G CA -0.830 44.147 45.100 -0.205 0.000 0.739 27 G HN 0.418 nan 8.290 nan 0.000 0.502 28 Y N 1.394 121.588 120.300 -0.177 0.000 2.309 28 Y HA 0.615 5.166 4.550 0.001 0.000 0.327 28 Y C 1.395 177.154 175.900 -0.235 0.000 1.172 28 Y CA -0.185 57.811 58.100 -0.173 0.000 1.280 28 Y CB 0.632 39.035 38.460 -0.095 0.000 1.234 28 Y HN 0.050 nan 8.280 nan 0.000 0.512 29 R N 1.844 122.212 120.500 -0.220 0.000 2.410 29 R HA 0.585 4.925 4.340 0.000 0.000 0.288 29 R C -1.102 174.971 176.300 -0.378 0.000 1.051 29 R CA -0.813 54.983 56.100 -0.507 0.000 1.021 29 R CB 0.925 30.464 30.300 -1.269 0.000 1.032 29 R HN 0.514 nan 8.270 nan 0.000 0.481 30 V N -0.712 119.120 119.914 -0.137 0.000 2.735 30 V HA 0.511 4.631 4.120 0.000 0.000 0.310 30 V C -0.303 175.990 176.094 0.333 0.000 1.061 30 V CA -1.059 61.311 62.300 0.116 0.000 0.913 30 V CB 2.046 33.943 31.823 0.122 0.000 1.005 30 V HN 0.390 nan 8.190 nan 0.000 0.428 31 V N 5.445 125.554 119.914 0.324 0.000 2.348 31 V HA 0.372 4.492 4.120 0.000 0.000 0.270 31 V C 0.052 176.273 176.094 0.210 0.000 1.037 31 V CA -0.382 62.092 62.300 0.289 0.000 0.872 31 V CB 1.115 33.089 31.823 0.250 0.000 1.002 31 V HN 0.707 nan 8.190 nan 0.000 0.464 32 I N 5.587 126.270 120.570 0.189 0.000 2.329 32 I HA 0.175 4.345 4.170 0.000 0.000 0.295 32 I C 0.608 176.874 176.117 0.247 0.000 1.109 32 I CA 0.155 61.555 61.300 0.168 0.000 1.297 32 I CB -0.399 37.659 38.000 0.096 0.000 1.433 32 I HN 0.654 nan 8.210 nan 0.000 0.509 33 H N 8.521 127.693 119.070 0.170 0.000 2.582 33 H HA 0.335 4.891 4.556 0.000 0.000 0.345 33 H C -1.349 174.138 175.328 0.265 0.000 1.104 33 H CA -0.045 56.112 56.048 0.182 0.000 1.390 33 H CB 1.177 30.996 29.762 0.096 0.000 1.461 33 H HN 0.568 nan 8.280 nan 0.000 0.551 34 Y N 1.941 121.755 120.300 -0.810 0.000 2.655 34 Y HA 0.269 4.819 4.550 0.000 0.000 0.336 34 Y C 0.001 175.601 175.900 -0.499 0.000 1.154 34 Y CA -0.894 56.880 58.100 -0.544 0.000 1.055 34 Y CB 1.305 39.646 38.460 -0.199 0.000 1.295 34 Y HN 0.687 nan 8.280 nan 0.000 0.465 35 H N 0.059 118.965 119.070 -0.272 0.000 2.162 35 H HA 0.259 4.815 4.556 0.001 0.000 0.228 35 H C -0.004 175.309 175.328 -0.025 0.000 0.941 35 H CA 0.492 56.419 56.048 -0.203 0.000 1.213 35 H CB 0.623 30.362 29.762 -0.038 0.000 1.318 35 H HN 0.730 nan 8.280 nan 0.000 0.496 36 N N 0.309 118.949 118.700 -0.100 0.000 2.415 36 N HA 0.034 4.774 4.740 0.000 0.000 0.174 36 N C 0.165 175.717 175.510 0.070 0.000 1.048 36 N CA 0.375 53.357 53.050 -0.113 0.000 0.895 36 N CB 0.579 38.999 38.487 -0.112 0.000 1.036 36 N HN 0.021 nan 8.380 nan 0.000 0.449 37 S N 0.957 116.747 115.700 0.150 0.000 3.812 37 S HA 0.372 4.842 4.470 0.000 0.000 0.195 37 S C 1.305 175.837 174.600 -0.113 0.000 1.460 37 S CA -0.281 57.944 58.200 0.043 0.000 1.052 37 S CB 0.241 63.455 63.200 0.025 0.000 1.385 37 S HN 0.346 nan 8.310 nan 0.000 0.490 38 A N 1.910 124.663 122.820 -0.112 0.000 1.883 38 A HA -0.174 4.146 4.320 0.000 0.000 0.217 38 A C 2.080 179.448 177.584 -0.359 0.000 1.186 38 A CA 1.473 53.241 52.037 -0.448 0.000 0.624 38 A CB -0.445 18.528 19.000 -0.045 0.000 0.822 38 A HN 0.611 nan 8.150 nan 0.000 0.444 39 E N -0.431 119.664 120.200 -0.174 0.000 2.038 39 E HA -0.191 4.160 4.350 0.000 0.000 0.195 39 E C 2.218 178.732 176.600 -0.143 0.000 1.000 39 E CA 1.215 57.538 56.400 -0.129 0.000 0.803 39 E CB -0.246 29.409 29.700 -0.075 0.000 0.750 39 E HN 0.561 nan 8.360 nan 0.000 0.448 40 A N 0.873 123.612 122.820 -0.136 0.000 1.930 40 A HA -0.053 4.268 4.320 0.000 0.000 0.217 40 A C 2.314 179.809 177.584 -0.149 0.000 1.175 40 A CA 1.642 53.611 52.037 -0.112 0.000 0.627 40 A CB -0.579 18.377 19.000 -0.074 0.000 0.815 40 A HN 0.392 nan 8.150 nan 0.000 0.443 41 A N -0.498 122.169 122.820 -0.255 0.000 1.877 41 A HA -0.003 4.317 4.320 0.000 0.000 0.216 41 A C 2.212 179.654 177.584 -0.236 0.000 1.186 41 A CA 1.809 53.670 52.037 -0.293 0.000 0.620 41 A CB -0.914 17.714 19.000 -0.620 0.000 0.822 41 A HN 0.383 nan 8.150 nan 0.000 0.443 42 V N -0.333 119.420 119.914 -0.268 0.000 2.427 42 V HA -0.195 3.925 4.120 0.000 0.000 0.248 42 V C 2.804 178.834 176.094 -0.106 0.000 1.051 42 V CA 2.183 64.384 62.300 -0.165 0.000 1.048 42 V CB -0.732 30.999 31.823 -0.152 0.000 0.666 42 V HN 0.683 nan 8.190 nan 0.000 0.456 43 S N 0.103 115.740 115.700 -0.106 0.000 2.359 43 S HA -0.229 4.241 4.470 0.000 0.000 0.224 43 S C 1.985 176.544 174.600 -0.069 0.000 1.035 43 S CA 2.177 60.332 58.200 -0.075 0.000 1.018 43 S CB -0.373 62.786 63.200 -0.069 0.000 0.876 43 S HN 0.440 nan 8.310 nan 0.000 0.448 44 L N 1.767 122.943 121.223 -0.078 0.000 2.093 44 L HA 0.165 4.505 4.340 0.000 0.000 0.208 44 L C 2.486 179.306 176.870 -0.083 0.000 1.085 44 L CA 2.013 56.809 54.840 -0.074 0.000 0.755 44 L CB -1.253 40.766 42.059 -0.067 0.000 0.904 44 L HN 0.337 nan 8.230 nan 0.000 0.435 45 A N -0.605 122.174 122.820 -0.069 0.000 1.908 45 A HA -0.238 4.082 4.320 0.000 0.000 0.218 45 A C 1.974 179.530 177.584 -0.045 0.000 1.181 45 A CA 1.982 53.990 52.037 -0.047 0.000 0.627 45 A CB -0.896 18.090 19.000 -0.022 0.000 0.818 45 A HN 0.524 nan 8.150 nan 0.000 0.445 46 D N -0.656 119.718 120.400 -0.043 0.000 2.084 46 D HA -0.157 4.484 4.640 0.000 0.000 0.194 46 D C 1.913 178.191 176.300 -0.036 0.000 0.990 46 D CA 1.503 55.484 54.000 -0.031 0.000 0.826 46 D CB -0.456 40.325 40.800 -0.031 0.000 0.971 46 D HN 0.676 nan 8.370 nan 0.000 0.453 47 E N 0.064 120.233 120.200 -0.051 0.000 2.058 47 E HA -0.165 4.185 4.350 0.000 0.000 0.194 47 E C 2.245 178.801 176.600 -0.073 0.000 0.997 47 E CA 0.719 57.089 56.400 -0.051 0.000 0.801 47 E CB -0.076 29.591 29.700 -0.055 0.000 0.746 47 E HN 0.235 nan 8.360 nan 0.000 0.450 48 L N 0.716 121.850 121.223 -0.149 0.000 2.072 48 L HA -0.146 4.194 4.340 0.000 0.000 0.205 48 L C 2.240 179.042 176.870 -0.112 0.000 1.079 48 L CA 0.671 55.320 54.840 -0.318 0.000 0.752 48 L CB -0.424 41.240 42.059 -0.659 0.000 0.906 48 L HN 0.140 nan 8.230 nan 0.000 0.436 49 N N 0.279 118.957 118.700 -0.036 0.000 2.244 49 N HA -0.174 4.566 4.740 0.000 0.000 0.183 49 N C 1.746 177.283 175.510 0.046 0.000 1.016 49 N CA 0.964 54.040 53.050 0.044 0.000 0.866 49 N CB -0.050 38.463 38.487 0.044 0.000 0.980 49 N HN 0.304 nan 8.380 nan 0.000 0.430 50 K N 0.992 121.405 120.400 0.022 0.000 2.147 50 K HA -0.150 4.171 4.320 0.000 0.000 0.205 50 K C 1.720 178.343 176.600 0.039 0.000 1.049 50 K CA 1.095 57.396 56.287 0.023 0.000 0.936 50 K CB 0.152 32.657 32.500 0.009 0.000 0.722 50 K HN -0.039 nan 8.250 nan 0.000 0.446 51 E N 0.377 120.613 120.200 0.060 0.000 2.046 51 E HA -0.024 4.326 4.350 0.000 0.000 0.190 51 E C -0.234 176.425 176.600 0.100 0.000 0.982 51 E CA 1.167 57.621 56.400 0.090 0.000 0.800 51 E CB 0.375 30.161 29.700 0.143 0.000 0.756 51 E HN 0.069 nan 8.360 nan 0.000 0.449 52 R N -0.096 120.488 120.500 0.141 0.000 2.533 52 R HA 0.321 4.662 4.340 0.000 0.000 0.288 52 R C -1.059 175.305 176.300 0.106 0.000 1.039 52 R CA -0.324 55.834 56.100 0.097 0.000 0.909 52 R CB 2.058 32.393 30.300 0.057 0.000 1.195 52 R HN 0.082 nan 8.270 nan 0.000 0.438 53 S N 2.250 117.993 115.700 0.072 0.000 2.564 53 S HA 0.098 4.568 4.470 0.000 0.000 0.278 53 S C 0.363 175.021 174.600 0.096 0.000 1.333 53 S CA -0.627 57.617 58.200 0.073 0.000 1.048 53 S CB 0.467 63.697 63.200 0.051 0.000 0.900 53 S HN 0.734 nan 8.310 nan 0.000 0.505 54 N N 0.091 118.860 118.700 0.116 0.000 2.740 54 N HA -0.145 4.595 4.740 0.000 0.000 0.248 54 N C 0.529 176.200 175.510 0.268 0.000 1.062 54 N CA 1.408 54.559 53.050 0.168 0.000 0.704 54 N CB -2.127 36.440 38.487 0.135 0.000 0.968 54 N HN 1.024 nan 8.380 nan 0.000 0.547 55 T N -4.749 109.955 114.554 0.250 0.000 3.043 55 T HA 0.629 4.980 4.350 0.000 0.000 0.272 55 T C 0.344 175.196 174.700 0.254 0.000 0.990 55 T CA 0.339 62.556 62.100 0.194 0.000 0.897 55 T CB 0.792 69.767 68.868 0.178 0.000 1.111 55 T HN 0.513 nan 8.240 nan 0.000 0.529 56 A N 1.311 124.337 122.820 0.343 0.000 2.427 56 A HA 0.798 5.118 4.320 0.000 0.000 0.298 56 A C -0.694 177.050 177.584 0.268 0.000 1.036 56 A CA -0.751 51.462 52.037 0.294 0.000 0.701 56 A CB 1.796 20.837 19.000 0.068 0.000 1.250 56 A HN 0.994 nan 8.150 nan 0.000 0.412 57 V N 0.348 120.419 119.914 0.262 0.000 3.007 57 V HA 0.925 5.045 4.120 0.000 0.000 0.311 57 V C -0.004 176.166 176.094 0.127 0.000 1.120 57 V CA -0.565 61.807 62.300 0.121 0.000 0.980 57 V CB 1.087 32.904 31.823 -0.010 0.000 1.033 57 V HN 1.716 nan 8.190 nan 0.000 0.429 58 V N -0.102 119.878 119.914 0.109 0.000 2.834 58 V HA 0.874 4.994 4.120 0.000 0.000 0.313 58 V C -0.082 176.150 176.094 0.230 0.000 1.060 58 V CA -0.419 61.989 62.300 0.181 0.000 0.989 58 V CB 1.313 33.214 31.823 0.130 0.000 1.041 58 V HN 1.522 nan 8.190 nan 0.000 0.459 59 C N 4.146 123.630 119.300 0.307 0.000 2.620 59 C HA 0.442 4.903 4.460 0.000 0.000 0.356 59 C C -0.594 174.399 174.990 0.004 0.000 1.082 59 C CA -0.312 58.816 59.018 0.183 0.000 1.293 59 C CB 0.905 28.752 27.740 0.179 0.000 1.836 59 C HN 1.079 nan 8.230 nan 0.000 0.453 60 Q N 3.265 122.944 119.800 -0.200 0.000 2.274 60 Q HA 0.712 5.053 4.340 0.000 0.000 0.256 60 Q C -0.566 175.331 176.000 -0.171 0.000 0.927 60 Q CA 0.247 55.686 55.803 -0.607 0.000 0.939 60 Q CB 1.695 30.066 28.738 -0.612 0.000 1.201 60 Q HN 1.014 nan 8.270 nan 0.000 0.426 61 A N 3.848 126.633 122.820 -0.059 0.000 2.555 61 A HA 0.290 4.610 4.320 0.000 0.000 0.297 61 A C -1.469 176.236 177.584 0.202 0.000 1.060 61 A CA -0.800 51.311 52.037 0.124 0.000 0.710 61 A CB 1.286 20.366 19.000 0.134 0.000 1.282 61 A HN 0.658 nan 8.150 nan 0.000 0.399 62 D N 1.931 122.388 120.400 0.094 0.000 2.317 62 D HA 0.377 5.018 4.640 0.000 0.000 0.252 62 D C 0.475 176.708 176.300 -0.112 0.000 1.174 62 D CA -0.048 53.859 54.000 -0.155 0.000 0.866 62 D CB 0.801 41.567 40.800 -0.057 0.000 1.127 62 D HN 0.404 nan 8.370 nan 0.000 0.467 63 L N 2.823 123.952 121.223 -0.157 0.000 2.628 63 L HA 0.109 4.450 4.340 0.000 0.000 0.229 63 L C 0.758 177.594 176.870 -0.057 0.000 1.137 63 L CA -0.082 54.711 54.840 -0.079 0.000 0.909 63 L CB -0.117 41.906 42.059 -0.060 0.000 1.137 63 L HN 0.298 nan 8.230 nan 0.000 0.470 64 T N 0.882 115.391 114.554 -0.075 0.000 2.933 64 T HA -0.080 4.270 4.350 0.000 0.000 0.306 64 T C 0.496 175.195 174.700 -0.002 0.000 1.045 64 T CA 0.036 62.123 62.100 -0.022 0.000 1.143 64 T CB 0.261 69.121 68.868 -0.012 0.000 1.003 64 T HN 0.126 nan 8.240 nan 0.000 0.540 65 N N 2.106 120.814 118.700 0.013 0.000 2.454 65 N HA 0.224 4.964 4.740 0.000 0.000 0.260 65 N C -0.255 175.266 175.510 0.018 0.000 1.218 65 N CA 0.307 53.368 53.050 0.018 0.000 0.904 65 N CB 0.240 38.739 38.487 0.020 0.000 1.065 65 N HN 0.813 nan 8.380 nan 0.000 0.462 66 S N 1.437 117.148 115.700 0.018 0.000 2.683 66 S HA 0.290 4.760 4.470 0.000 0.000 0.269 66 S C -0.000 174.611 174.600 0.019 0.000 1.165 66 S CA -0.995 57.216 58.200 0.018 0.000 0.840 66 S CB 0.300 63.510 63.200 0.017 0.000 1.169 66 S HN 0.579 nan 8.310 nan 0.000 0.490 67 N N -0.380 118.330 118.700 0.017 0.000 2.521 67 N HA 0.111 4.851 4.740 0.000 0.000 0.188 67 N C 0.671 176.189 175.510 0.014 0.000 1.146 67 N CA 0.607 53.666 53.050 0.016 0.000 0.893 67 N CB -0.040 38.455 38.487 0.014 0.000 0.975 67 N HN 0.382 nan 8.380 nan 0.000 0.451 68 V N 0.092 120.014 119.914 0.013 0.000 3.528 68 V HA 0.069 4.189 4.120 0.000 0.000 0.294 68 V C 1.521 177.619 176.094 0.008 0.000 1.404 68 V CA 0.123 62.429 62.300 0.010 0.000 1.065 68 V CB 0.275 32.104 31.823 0.010 0.000 0.904 68 V HN 0.208 nan 8.190 nan 0.000 0.435 69 L N 1.754 122.983 121.223 0.010 0.000 2.056 69 L HA 0.055 4.395 4.340 0.000 0.000 0.207 69 L C -0.243 176.629 176.870 0.003 0.000 1.078 69 L CA 2.402 57.246 54.840 0.006 0.000 0.749 69 L CB -1.225 40.841 42.059 0.013 0.000 0.901 69 L HN 0.231 nan 8.230 nan 0.000 0.433 70 P HA -0.200 nan 4.420 nan 0.000 0.215 70 P C 1.602 178.894 177.300 -0.014 0.000 1.157 70 P CA 2.202 65.301 63.100 -0.002 0.000 0.874 70 P CB -0.213 31.492 31.700 0.008 0.000 0.790 71 A N -0.744 122.071 122.820 -0.008 0.000 1.908 71 A HA -0.214 4.106 4.320 0.000 0.000 0.218 71 A C 2.400 179.978 177.584 -0.009 0.000 1.181 71 A CA 2.388 54.419 52.037 -0.010 0.000 0.627 71 A CB -1.644 17.353 19.000 -0.005 0.000 0.818 71 A HN 0.129 nan 8.150 nan 0.000 0.445 72 S N -1.020 114.676 115.700 -0.007 0.000 2.356 72 S HA -0.202 4.269 4.470 0.000 0.000 0.223 72 S C 1.955 176.544 174.600 -0.018 0.000 1.032 72 S CA 1.484 59.679 58.200 -0.007 0.000 1.005 72 S CB -0.675 62.522 63.200 -0.006 0.000 0.867 72 S HN 0.728 nan 8.310 nan 0.000 0.449 73 C N 1.189 120.471 119.300 -0.029 0.000 2.440 73 C HA -0.018 4.442 4.460 0.000 0.000 0.278 73 C C 2.633 177.609 174.990 -0.023 0.000 1.295 73 C CA 0.499 59.493 59.018 -0.040 0.000 1.738 73 C CB -1.173 26.538 27.740 -0.048 0.000 1.987 73 C HN 0.666 nan 8.230 nan 0.000 0.492 74 E N 0.932 121.118 120.200 -0.023 0.000 2.110 74 E HA -0.254 4.096 4.350 0.000 0.000 0.193 74 E C 2.033 178.632 176.600 -0.003 0.000 0.988 74 E CA 1.397 57.784 56.400 -0.021 0.000 0.804 74 E CB -0.047 29.632 29.700 -0.034 0.000 0.745 74 E HN 0.596 nan 8.360 nan 0.000 0.458 75 E N 0.386 120.587 120.200 0.001 0.000 2.216 75 E HA -0.094 4.256 4.350 0.000 0.000 0.192 75 E C 1.718 178.339 176.600 0.035 0.000 0.988 75 E CA 0.785 57.194 56.400 0.014 0.000 0.834 75 E CB -0.152 29.554 29.700 0.010 0.000 0.772 75 E HN 0.378 nan 8.360 nan 0.000 0.479 76 I N 0.241 120.830 120.570 0.031 0.000 2.202 76 I HA -0.216 3.954 4.170 0.000 0.000 0.242 76 I C 1.748 177.921 176.117 0.092 0.000 1.091 76 I CA 0.511 61.841 61.300 0.050 0.000 1.368 76 I CB -0.185 37.811 38.000 -0.006 0.000 1.058 76 I HN 0.180 nan 8.210 nan 0.000 0.410 77 I N 0.804 121.436 120.570 0.104 0.000 2.226 77 I HA -0.252 3.919 4.170 0.000 0.000 0.245 77 I C 2.146 178.414 176.117 0.253 0.000 1.100 77 I CA 1.507 62.920 61.300 0.187 0.000 1.374 77 I CB -1.640 36.459 38.000 0.165 0.000 1.057 77 I HN 0.291 nan 8.210 nan 0.000 0.413 78 N N 0.756 119.541 118.700 0.142 0.000 2.223 78 N HA -0.116 4.624 4.740 0.000 0.000 0.185 78 N C 2.024 177.614 175.510 0.134 0.000 1.016 78 N CA 1.175 54.300 53.050 0.124 0.000 0.863 78 N CB -0.243 38.261 38.487 0.030 0.000 0.983 78 N HN 0.208 nan 8.380 nan 0.000 0.429 79 S N -0.386 115.370 115.700 0.093 0.000 2.383 79 S HA -0.105 4.365 4.470 0.000 0.000 0.227 79 S C 2.190 176.795 174.600 0.007 0.000 1.026 79 S CA 0.603 58.829 58.200 0.043 0.000 0.981 79 S CB -0.407 62.820 63.200 0.045 0.000 0.818 79 S HN 0.533 nan 8.310 nan 0.000 0.472 80 C N 0.693 120.039 119.300 0.076 0.000 2.440 80 C HA 0.015 4.476 4.460 0.000 0.000 0.278 80 C C 2.195 177.167 174.990 -0.030 0.000 1.295 80 C CA 0.393 59.443 59.018 0.054 0.000 1.738 80 C CB -1.624 26.180 27.740 0.106 0.000 1.987 80 C HN 0.578 nan 8.230 nan 0.000 0.492 81 F N 0.807 120.762 119.950 0.009 0.000 2.259 81 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 81 F C 2.726 178.505 175.800 -0.036 0.000 1.088 81 F CA 1.419 59.417 58.000 -0.004 0.000 1.358 81 F CB -0.383 38.602 39.000 -0.024 0.000 1.040 81 F HN 0.136 nan 8.300 nan 0.000 0.505 82 R N -0.230 120.328 120.500 0.096 0.000 2.062 82 R HA -0.072 4.268 4.340 0.000 0.000 0.229 82 R C 2.437 178.674 176.300 -0.105 0.000 1.128 82 R CA 1.157 57.260 56.100 0.004 0.000 0.960 82 R CB -0.716 29.576 30.300 -0.014 0.000 0.855 82 R HN 0.265 nan 8.270 nan 0.000 0.432 83 A N 0.355 123.008 122.820 -0.278 0.000 1.855 83 A HA -0.106 4.214 4.320 0.000 0.000 0.215 83 A C 1.633 178.913 177.584 -0.507 0.000 1.191 83 A CA 1.264 52.939 52.037 -0.603 0.000 0.613 83 A CB -0.412 17.853 19.000 -1.225 0.000 0.829 83 A HN 0.322 nan 8.150 nan 0.000 0.442 84 F N -1.847 118.095 119.950 -0.012 0.000 2.682 84 F HA 0.389 4.916 4.527 0.000 0.000 0.308 84 F C 1.774 177.533 175.800 -0.069 0.000 1.093 84 F CA 0.353 58.329 58.000 -0.041 0.000 1.244 84 F CB 0.615 39.582 39.000 -0.054 0.000 1.052 84 F HN 0.412 nan 8.300 nan 0.000 0.573 85 G N 1.939 110.777 108.800 0.064 0.000 2.184 85 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 85 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 85 G C 0.232 175.115 174.900 -0.029 0.000 0.975 85 G CA 0.446 45.586 45.100 0.068 0.000 0.642 85 G HN 0.529 nan 8.290 nan 0.000 0.536 86 R N -2.402 117.897 120.500 -0.334 0.000 2.728 86 R HA 0.669 5.009 4.340 0.000 0.000 0.274 86 R C -1.608 174.136 176.300 -0.926 0.000 1.030 86 R CA -0.423 55.273 56.100 -0.673 0.000 0.876 86 R CB 0.875 31.038 30.300 -0.228 0.000 1.259 86 R HN 0.712 nan 8.270 nan 0.000 0.468 87 C N 1.565 120.349 119.300 -0.860 0.000 2.789 87 C HA 0.379 4.839 4.460 0.000 0.000 0.367 87 C C -0.421 174.472 174.990 -0.162 0.000 1.062 87 C CA -0.340 58.419 59.018 -0.433 0.000 1.297 87 C CB 0.415 27.878 27.740 -0.462 0.000 1.794 87 C HN 1.018 nan 8.230 nan 0.000 0.474 88 D N 2.009 122.455 120.400 0.076 0.000 2.338 88 D HA 0.207 4.847 4.640 0.000 0.000 0.208 88 D C 0.063 176.622 176.300 0.431 0.000 0.997 88 D CA 0.707 54.833 54.000 0.210 0.000 0.880 88 D CB 0.536 41.445 40.800 0.182 0.000 0.980 88 D HN 0.363 nan 8.370 nan 0.000 0.509 89 V N 1.229 121.368 119.914 0.376 0.000 2.760 89 V HA 0.409 4.529 4.120 0.000 0.000 0.309 89 V C -1.488 174.649 176.094 0.070 0.000 1.077 89 V CA -1.019 61.369 62.300 0.146 0.000 0.910 89 V CB 2.607 34.395 31.823 -0.059 0.000 1.008 89 V HN -0.035 nan 8.190 nan 0.000 0.424 90 L N 6.033 127.108 121.223 -0.247 0.000 2.349 90 L HA 0.771 5.111 4.340 0.000 0.000 0.278 90 L C -0.890 175.860 176.870 -0.200 0.000 0.996 90 L CA -0.087 54.620 54.840 -0.222 0.000 0.825 90 L CB 1.864 43.681 42.059 -0.403 0.000 1.243 90 L HN 0.420 nan 8.230 nan 0.000 0.412 91 V N 5.192 125.039 119.914 -0.112 0.000 2.328 91 V HA 0.420 4.540 4.120 0.000 0.000 0.278 91 V C -0.056 176.000 176.094 -0.063 0.000 1.021 91 V CA -0.654 61.590 62.300 -0.094 0.000 0.838 91 V CB 1.153 32.930 31.823 -0.077 0.000 0.999 91 V HN 0.718 nan 8.190 nan 0.000 0.447 92 N N 4.134 122.792 118.700 -0.070 0.000 2.663 92 N HA 0.101 4.841 4.740 0.000 0.000 0.250 92 N C 0.708 176.205 175.510 -0.021 0.000 1.129 92 N CA 0.157 53.179 53.050 -0.047 0.000 0.995 92 N CB 0.735 39.190 38.487 -0.054 0.000 1.324 92 N HN 0.777 nan 8.380 nan 0.000 0.512 93 N N 1.402 120.105 118.700 0.004 0.000 2.571 93 N HA 0.069 4.810 4.740 0.000 0.000 0.195 93 N C 0.247 175.788 175.510 0.051 0.000 1.040 93 N CA -0.102 52.960 53.050 0.021 0.000 0.890 93 N CB 0.170 38.673 38.487 0.027 0.000 1.233 93 N HN 0.359 nan 8.380 nan 0.000 0.435 94 A N 0.338 123.208 122.820 0.084 0.000 2.587 94 A HA 0.348 4.668 4.320 0.000 0.000 0.235 94 A C 0.039 177.684 177.584 0.101 0.000 1.044 94 A CA 0.748 52.857 52.037 0.120 0.000 0.754 94 A CB -0.292 18.816 19.000 0.181 0.000 0.968 94 A HN 0.386 nan 8.150 nan 0.000 0.509 95 S N 1.458 117.234 115.700 0.126 0.000 2.605 95 S HA 0.563 5.033 4.470 0.000 0.000 0.279 95 S C -0.505 174.222 174.600 0.212 0.000 1.166 95 S CA 0.005 58.303 58.200 0.163 0.000 0.975 95 S CB 0.598 63.908 63.200 0.184 0.000 1.111 95 S HN 2.122 nan 8.310 nan 0.000 0.465 96 A N 3.739 126.692 122.820 0.221 0.000 2.440 96 A HA 0.721 5.041 4.320 0.000 0.000 0.251 96 A C -0.627 177.133 177.584 0.293 0.000 1.089 96 A CA -0.205 51.985 52.037 0.255 0.000 0.779 96 A CB -0.103 19.026 19.000 0.215 0.000 1.022 96 A HN 1.412 nan 8.150 nan 0.000 0.492 97 F N 4.062 124.061 119.950 0.082 0.000 2.831 97 F HA 0.566 5.093 4.527 -0.000 0.000 0.346 97 F C -1.303 174.575 175.800 0.130 0.000 1.224 97 F CA -0.524 57.429 58.000 -0.078 0.000 1.048 97 F CB 1.045 39.910 39.000 -0.225 0.000 1.339 97 F HN 0.731 nan 8.300 nan 0.000 0.514 98 Y N 3.954 124.032 120.300 -0.371 0.000 2.641 98 Y HA 0.705 5.256 4.550 0.001 0.000 0.333 98 Y C -3.204 172.267 175.900 -0.715 0.000 1.174 98 Y CA -3.010 54.851 58.100 -0.399 0.000 1.057 98 Y CB 0.503 38.849 38.460 -0.190 0.000 1.322 98 Y HN 0.226 nan 8.280 nan 0.000 0.457 99 P HA 0.171 nan 4.420 nan 0.000 0.271 99 P C -0.389 176.674 177.300 -0.396 0.000 1.218 99 P CA 0.015 62.436 63.100 -1.131 0.000 0.780 99 P CB 1.135 32.344 31.700 -0.818 0.000 0.901 100 T N -0.792 113.551 114.554 -0.352 0.000 3.305 100 T HA 0.413 4.764 4.350 0.000 0.000 0.348 100 T C -2.766 171.867 174.700 -0.112 0.000 1.394 100 T CA -2.223 59.796 62.100 -0.136 0.000 1.549 100 T CB 0.014 68.829 68.868 -0.088 0.000 0.962 100 T HN 0.115 nan 8.240 nan 0.000 0.609 101 P HA 0.273 nan 4.420 nan 0.000 0.269 101 P C 0.902 178.181 177.300 -0.035 0.000 1.209 101 P CA -0.586 62.473 63.100 -0.067 0.000 0.776 101 P CB 0.889 32.554 31.700 -0.057 0.000 0.876 102 L N 1.195 122.407 121.223 -0.019 0.000 2.217 102 L HA -0.002 4.338 4.340 0.000 0.000 0.211 102 L C 0.981 177.846 176.870 -0.008 0.000 1.107 102 L CA 0.934 55.769 54.840 -0.009 0.000 0.783 102 L CB -0.128 41.931 42.059 -0.001 0.000 0.919 102 L HN 0.188 nan 8.230 nan 0.000 0.442 114 K N 1.787 122.151 120.400 -0.061 0.000 2.469 114 K HA 0.382 4.702 4.320 0.000 0.000 0.274 114 K C 1.191 177.786 176.600 -0.009 0.000 0.983 114 K CA 0.567 56.832 56.287 -0.037 0.000 0.974 114 K CB 0.593 33.064 32.500 -0.049 0.000 0.913 114 K HN 0.321 nan 8.250 nan 0.000 0.493 115 T N -1.497 113.060 114.554 0.004 0.000 2.868 115 T HA 0.017 4.368 4.350 0.000 0.000 0.292 115 T C 1.174 175.889 174.700 0.026 0.000 1.028 115 T CA -0.878 61.228 62.100 0.011 0.000 1.059 115 T CB 1.324 70.199 68.868 0.011 0.000 0.991 115 T HN 0.313 nan 8.240 nan 0.000 0.531 116 V N 1.439 121.366 119.914 0.022 0.000 2.594 116 V HA -0.118 4.002 4.120 0.000 0.000 0.253 116 V C 2.291 178.405 176.094 0.033 0.000 1.069 116 V CA 2.051 64.368 62.300 0.029 0.000 1.082 116 V CB -1.023 30.810 31.823 0.017 0.000 0.680 116 V HN 0.969 nan 8.190 nan 0.000 0.469 117 E N -0.052 120.163 120.200 0.026 0.000 2.085 117 E HA -0.181 4.169 4.350 0.000 0.000 0.194 117 E C 2.236 178.858 176.600 0.037 0.000 0.994 117 E CA 2.112 58.527 56.400 0.026 0.000 0.801 117 E CB -0.542 29.170 29.700 0.019 0.000 0.743 117 E HN 0.611 nan 8.360 nan 0.000 0.453 118 T N 0.645 115.226 114.554 0.046 0.000 2.812 118 T HA -0.120 4.230 4.350 0.000 0.000 0.264 118 T C 1.765 176.529 174.700 0.106 0.000 1.042 118 T CA 1.061 63.198 62.100 0.063 0.000 1.140 118 T CB -0.178 68.721 68.868 0.051 0.000 0.870 118 T HN 0.167 nan 8.240 nan 0.000 0.445 119 Q N 0.448 120.325 119.800 0.128 0.000 2.045 119 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 119 Q C 2.549 178.607 176.000 0.096 0.000 0.991 119 Q CA 1.381 57.301 55.803 0.195 0.000 0.851 119 Q CB -0.592 28.256 28.738 0.183 0.000 0.911 119 Q HN 0.316 nan 8.270 nan 0.000 0.418 120 V N 1.128 121.075 119.914 0.055 0.000 2.252 120 V HA -0.340 3.780 4.120 0.000 0.000 0.249 120 V C 2.321 178.434 176.094 0.031 0.000 1.056 120 V CA 2.020 64.336 62.300 0.027 0.000 1.022 120 V CB -1.117 30.717 31.823 0.018 0.000 0.641 120 V HN 0.465 nan 8.190 nan 0.000 0.445 121 A N -0.742 122.103 122.820 0.042 0.000 1.908 121 A HA -0.265 4.055 4.320 0.000 0.000 0.218 121 A C 2.182 179.795 177.584 0.048 0.000 1.181 121 A CA 2.100 54.160 52.037 0.040 0.000 0.627 121 A CB -0.465 18.559 19.000 0.040 0.000 0.818 121 A HN 0.664 nan 8.150 nan 0.000 0.445 122 E N -0.491 119.757 120.200 0.081 0.000 2.028 122 E HA -0.073 4.277 4.350 0.000 0.000 0.190 122 E C 2.011 178.653 176.600 0.070 0.000 0.984 122 E CA 1.128 57.589 56.400 0.102 0.000 0.800 122 E CB -0.218 29.610 29.700 0.213 0.000 0.758 122 E HN 0.607 nan 8.360 nan 0.000 0.448 123 L N 0.681 121.921 121.223 0.029 0.000 2.095 123 L HA -0.116 4.224 4.340 0.000 0.000 0.204 123 L C 2.280 179.158 176.870 0.014 0.000 1.080 123 L CA 0.470 55.306 54.840 -0.006 0.000 0.759 123 L CB -0.142 41.856 42.059 -0.103 0.000 0.914 123 L HN 0.177 nan 8.230 nan 0.000 0.439 124 I N -0.139 120.434 120.570 0.005 0.000 2.500 124 I HA -0.056 4.114 4.170 0.000 0.000 0.252 124 I C 2.596 178.718 176.117 0.008 0.000 1.142 124 I CA 1.269 62.567 61.300 -0.003 0.000 1.451 124 I CB -1.874 36.120 38.000 -0.009 0.000 1.093 124 I HN 0.203 nan 8.210 nan 0.000 0.430 125 G N 1.552 110.363 108.800 0.018 0.000 2.480 125 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 125 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 125 G C 1.754 176.666 174.900 0.021 0.000 1.200 125 G CA 2.011 47.124 45.100 0.021 0.000 0.782 125 G HN 0.454 nan 8.290 nan 0.000 0.554 126 T N -0.739 113.832 114.554 0.028 0.000 2.737 126 T HA -0.091 4.259 4.350 0.000 0.000 0.265 126 T C 2.021 176.741 174.700 0.034 0.000 1.038 126 T CA 1.443 63.565 62.100 0.035 0.000 1.144 126 T CB -0.316 68.593 68.868 0.069 0.000 0.866 126 T HN 0.234 nan 8.240 nan 0.000 0.434 127 N N 1.265 119.982 118.700 0.030 0.000 2.463 127 N HA 0.305 5.045 4.740 0.000 0.000 0.181 127 N C 1.542 177.042 175.510 -0.016 0.000 1.078 127 N CA 0.968 54.018 53.050 -0.000 0.000 0.902 127 N CB 0.288 38.747 38.487 -0.047 0.000 0.970 127 N HN 0.667 nan 8.380 nan 0.000 0.451 128 A N 0.147 122.968 122.820 0.001 0.000 1.786 128 A HA 0.281 4.601 4.320 0.000 0.000 0.208 128 A C 1.833 179.452 177.584 0.058 0.000 1.787 128 A CA -0.197 51.847 52.037 0.011 0.000 1.125 128 A CB -0.163 18.827 19.000 -0.017 0.000 1.082 128 A HN 0.003 nan 8.150 nan 0.000 0.534 129 I N 0.943 121.545 120.570 0.054 0.000 2.202 129 I HA -0.154 4.016 4.170 0.000 0.000 0.242 129 I C 2.892 179.093 176.117 0.141 0.000 1.091 129 I CA 1.217 62.585 61.300 0.113 0.000 1.368 129 I CB -0.429 37.613 38.000 0.069 0.000 1.058 129 I HN 0.335 nan 8.210 nan 0.000 0.410 130 A N 1.690 124.548 122.820 0.063 0.000 1.865 130 A HA -0.140 4.180 4.320 0.000 0.000 0.217 130 A C 0.169 177.763 177.584 0.016 0.000 1.191 130 A CA 1.962 54.011 52.037 0.021 0.000 0.623 130 A CB -2.063 16.924 19.000 -0.022 0.000 0.826 130 A HN 0.261 nan 8.150 nan 0.000 0.444 131 P HA -0.187 nan 4.420 nan 0.000 0.217 131 P C 1.417 178.749 177.300 0.053 0.000 1.148 131 P CA 1.328 64.437 63.100 0.015 0.000 0.828 131 P CB -0.150 31.561 31.700 0.019 0.000 0.783 132 F N -0.089 119.843 119.950 -0.029 0.000 2.163 132 F HA -0.089 4.439 4.527 0.001 0.000 0.297 132 F C 1.879 177.673 175.800 -0.010 0.000 1.094 132 F CA 1.374 59.363 58.000 -0.019 0.000 1.290 132 F CB -0.926 38.065 39.000 -0.015 0.000 1.017 132 F HN -0.257 nan 8.300 nan 0.000 0.483 133 L N -0.185 120.931 121.223 -0.179 0.000 2.109 133 L HA -0.170 4.170 4.340 0.000 0.000 0.207 133 L C 2.482 179.230 176.870 -0.203 0.000 1.086 133 L CA 0.922 55.593 54.840 -0.282 0.000 0.760 133 L CB -0.741 41.281 42.059 -0.062 0.000 0.910 133 L HN 0.207 nan 8.230 nan 0.000 0.437 134 L N -0.749 120.408 121.223 -0.111 0.000 2.046 134 L HA -0.217 4.123 4.340 0.000 0.000 0.208 134 L C 2.636 179.483 176.870 -0.037 0.000 1.077 134 L CA 1.515 56.320 54.840 -0.058 0.000 0.747 134 L CB -0.851 41.178 42.059 -0.051 0.000 0.896 134 L HN 0.253 nan 8.230 nan 0.000 0.432 135 T N -0.562 113.932 114.554 -0.099 0.000 2.684 135 T HA -0.259 4.092 4.350 0.000 0.000 0.267 135 T C 1.935 176.591 174.700 -0.073 0.000 1.036 135 T CA 1.442 63.493 62.100 -0.082 0.000 1.148 135 T CB -0.183 68.628 68.868 -0.095 0.000 0.863 135 T HN 0.215 nan 8.240 nan 0.000 0.436 136 M N 0.913 120.364 119.600 -0.249 0.000 2.073 136 M HA -0.163 4.317 4.480 0.000 0.000 0.258 136 M C 2.569 178.798 176.300 -0.118 0.000 1.070 136 M CA 1.661 56.811 55.300 -0.249 0.000 1.103 136 M CB -0.322 32.028 32.600 -0.417 0.000 1.321 136 M HN 0.220 nan 8.290 nan 0.000 0.405 137 S N 0.034 115.685 115.700 -0.081 0.000 2.355 137 S HA -0.132 4.338 4.470 0.000 0.000 0.222 137 S C 1.541 176.156 174.600 0.026 0.000 1.031 137 S CA 1.116 59.291 58.200 -0.041 0.000 0.993 137 S CB -0.603 62.581 63.200 -0.026 0.000 0.859 137 S HN 0.463 nan 8.310 nan 0.000 0.453 138 F N 2.733 122.659 119.950 -0.039 0.000 2.063 138 F HA -0.313 4.214 4.527 0.001 0.000 0.298 138 F C 2.382 178.177 175.800 -0.008 0.000 1.109 138 F CA 1.561 59.573 58.000 0.021 0.000 1.212 138 F CB -0.618 38.387 39.000 0.008 0.000 0.973 138 F HN 0.196 nan 8.300 nan 0.000 0.480 139 A N -0.621 122.297 122.820 0.163 0.000 1.898 139 A HA -0.234 4.086 4.320 0.000 0.000 0.216 139 A C 2.037 179.519 177.584 -0.169 0.000 1.181 139 A CA 1.636 53.676 52.037 0.005 0.000 0.620 139 A CB -0.994 17.999 19.000 -0.012 0.000 0.819 139 A HN 0.539 nan 8.150 nan 0.000 0.442 140 Q N -0.227 119.480 119.800 -0.155 0.000 2.124 140 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 140 Q C 1.978 177.849 176.000 -0.216 0.000 0.977 140 Q CA 1.513 57.205 55.803 -0.186 0.000 0.850 140 Q CB -0.211 28.436 28.738 -0.151 0.000 0.901 140 Q HN 0.458 nan 8.270 nan 0.000 0.429 141 R N 0.277 120.629 120.500 -0.245 0.000 2.280 141 R HA 0.031 4.371 4.340 0.000 0.000 0.207 141 R C 0.488 176.610 176.300 -0.297 0.000 1.043 141 R CA 0.353 56.222 56.100 -0.385 0.000 1.006 141 R CB -0.132 29.811 30.300 -0.594 0.000 0.885 141 R HN 0.438 nan 8.270 nan 0.000 0.467 153 N N 1.514 120.245 118.700 0.051 0.000 2.898 153 N HA 0.449 5.189 4.740 0.000 0.000 0.245 153 N C -1.305 174.268 175.510 0.105 0.000 1.185 153 N CA -0.491 52.597 53.050 0.064 0.000 0.879 153 N CB 0.034 38.550 38.487 0.048 0.000 1.157 153 N HN 0.680 nan 8.380 nan 0.000 0.503 154 L N 1.538 122.837 121.223 0.127 0.000 2.292 154 L HA 0.560 4.900 4.340 0.000 0.000 0.284 154 L C 0.254 177.221 176.870 0.162 0.000 1.065 154 L CA -0.508 54.460 54.840 0.214 0.000 0.806 154 L CB 1.146 43.363 42.059 0.263 0.000 1.175 154 L HN 0.538 nan 8.230 nan 0.000 0.431 155 S N 3.424 119.195 115.700 0.118 0.000 2.537 155 S HA 0.709 5.179 4.470 0.000 0.000 0.271 155 S C -1.037 173.435 174.600 -0.213 0.000 1.148 155 S CA -0.874 57.305 58.200 -0.035 0.000 0.868 155 S CB 1.455 64.630 63.200 -0.043 0.000 1.115 155 S HN 0.404 nan 8.310 nan 0.000 0.461 156 I N 1.856 122.267 120.570 -0.264 0.000 2.493 156 I HA 0.643 4.813 4.170 0.000 0.000 0.298 156 I C -0.990 175.011 176.117 -0.192 0.000 0.998 156 I CA -1.162 59.937 61.300 -0.335 0.000 1.137 156 I CB 2.144 39.916 38.000 -0.381 0.000 1.310 156 I HN 0.515 nan 8.210 nan 0.000 0.445 157 V N 5.229 125.040 119.914 -0.170 0.000 2.443 157 V HA 0.365 4.485 4.120 0.000 0.000 0.293 157 V C -0.591 175.447 176.094 -0.094 0.000 1.021 157 V CA -0.805 61.427 62.300 -0.113 0.000 0.848 157 V CB 1.637 33.401 31.823 -0.099 0.000 0.998 157 V HN 0.635 nan 8.190 nan 0.000 0.424 158 N N 4.649 123.304 118.700 -0.075 0.000 2.421 158 N HA 0.415 5.156 4.740 0.000 0.000 0.285 158 N C -0.779 174.701 175.510 -0.050 0.000 1.027 158 N CA -0.606 52.407 53.050 -0.060 0.000 0.918 158 N CB 2.234 40.688 38.487 -0.054 0.000 1.152 158 N HN 0.392 nan 8.380 nan 0.000 0.485 159 L N 2.529 123.726 121.223 -0.042 0.000 2.385 159 L HA 0.202 4.542 4.340 0.000 0.000 0.281 159 L C 0.710 177.553 176.870 -0.044 0.000 1.106 159 L CA 0.007 54.825 54.840 -0.038 0.000 0.856 159 L CB -0.451 41.591 42.059 -0.029 0.000 1.186 159 L HN 0.557 nan 8.230 nan 0.000 0.453 160 C N 2.434 121.702 119.300 -0.053 0.000 2.269 160 C HA 0.516 4.976 4.460 0.000 0.000 0.358 160 C C 0.434 175.384 174.990 -0.068 0.000 2.879 160 C CA -0.523 58.451 59.018 -0.073 0.000 1.858 160 C CB 1.582 29.274 27.740 -0.079 0.000 2.419 160 C HN 0.753 nan 8.230 nan 0.000 0.366 161 D N -1.049 119.301 120.400 -0.083 0.000 2.602 161 D HA 0.449 5.089 4.640 0.000 0.000 0.245 161 D C 0.296 176.560 176.300 -0.060 0.000 1.325 161 D CA -0.201 53.764 54.000 -0.059 0.000 0.952 161 D CB 1.511 42.289 40.800 -0.037 0.000 1.317 161 D HN 0.551 nan 8.370 nan 0.000 0.577 162 A N 3.996 126.789 122.820 -0.045 0.000 2.076 162 A HA -0.118 4.202 4.320 0.000 0.000 0.220 162 A C 1.486 179.063 177.584 -0.011 0.000 1.160 162 A CA 0.999 53.019 52.037 -0.030 0.000 0.653 162 A CB -0.244 18.744 19.000 -0.021 0.000 0.801 162 A HN 0.572 nan 8.150 nan 0.000 0.455 163 M N 0.461 120.061 119.600 -0.001 0.000 2.551 163 M HA 0.076 4.556 4.480 0.000 0.000 0.252 163 M C 1.581 177.906 176.300 0.042 0.000 1.219 163 M CA 0.127 55.450 55.300 0.037 0.000 0.978 163 M CB -0.846 31.790 32.600 0.060 0.000 1.533 163 M HN 0.333 nan 8.290 nan 0.000 0.474 164 V N -1.480 118.424 119.914 -0.016 0.000 2.469 164 V HA -0.188 3.932 4.120 0.000 0.000 0.251 164 V C 1.255 177.388 176.094 0.066 0.000 1.064 164 V CA 1.759 64.027 62.300 -0.053 0.000 1.066 164 V CB -0.677 30.958 31.823 -0.313 0.000 0.667 164 V HN 0.302 nan 8.190 nan 0.000 0.461 165 D N -0.420 120.022 120.400 0.070 0.000 2.369 165 D HA 0.149 4.789 4.640 0.000 0.000 0.211 165 D C 0.772 177.136 176.300 0.108 0.000 1.077 165 D CA 0.336 54.412 54.000 0.128 0.000 0.842 165 D CB 0.481 41.342 40.800 0.102 0.000 0.947 165 D HN 0.604 nan 8.370 nan 0.000 0.509 166 Q N 1.077 120.939 119.800 0.103 0.000 2.928 166 Q HA 0.211 4.551 4.340 0.000 0.000 0.353 166 Q C -2.437 173.645 176.000 0.137 0.000 0.870 166 Q CA -1.298 54.572 55.803 0.111 0.000 0.963 166 Q CB 2.139 30.939 28.738 0.102 0.000 1.419 166 Q HN 0.068 nan 8.270 nan 0.000 0.396 167 P HA 0.038 nan 4.420 nan 0.000 0.272 167 P C -0.187 177.227 177.300 0.191 0.000 1.240 167 P CA -0.319 62.885 63.100 0.174 0.000 0.791 167 P CB 0.887 32.701 31.700 0.191 0.000 0.978 168 C N 1.344 120.756 119.300 0.186 0.000 2.657 168 C HA 0.224 4.684 4.460 0.000 0.000 0.404 168 C C 1.238 176.421 174.990 0.322 0.000 1.291 168 C CA -0.335 58.816 59.018 0.221 0.000 2.218 168 C CB -0.865 26.867 27.740 -0.013 0.000 2.687 168 C HN 0.601 nan 8.230 nan 0.000 0.634 169 M N 3.277 123.056 119.600 0.299 0.000 2.269 169 M HA 0.371 4.852 4.480 0.000 0.000 0.350 169 M C 0.906 177.380 176.300 0.290 0.000 1.429 169 M CA 1.472 56.919 55.300 0.246 0.000 1.063 169 M CB -0.326 32.378 32.600 0.172 0.000 1.841 169 M HN 1.159 nan 8.290 nan 0.000 0.455 170 A N 4.058 126.979 122.820 0.167 0.000 3.028 170 A HA -0.214 4.106 4.320 0.000 0.000 0.248 170 A C 0.124 177.647 177.584 -0.101 0.000 1.316 170 A CA 1.098 53.147 52.037 0.021 0.000 1.003 170 A CB -2.712 16.255 19.000 -0.054 0.000 1.148 170 A HN 0.778 nan 8.150 nan 0.000 0.828 171 F N 0.656 120.622 119.950 0.027 0.000 2.975 171 F HA 0.342 4.869 4.527 -0.001 0.000 0.311 171 F C 1.683 177.527 175.800 0.073 0.000 1.239 171 F CA 0.746 58.758 58.000 0.021 0.000 1.282 171 F CB 0.410 39.436 39.000 0.044 0.000 1.071 171 F HN 0.194 nan 8.300 nan 0.000 0.516 172 S N 0.255 116.029 115.700 0.123 0.000 2.348 172 S HA -0.147 4.324 4.470 0.000 0.000 0.221 172 S C 2.253 176.898 174.600 0.075 0.000 1.033 172 S CA 1.293 59.547 58.200 0.091 0.000 1.010 172 S CB -0.160 63.063 63.200 0.038 0.000 0.891 172 S HN 0.464 nan 8.310 nan 0.000 0.442 173 L N -0.239 121.006 121.223 0.037 0.000 2.017 173 L HA -0.140 4.200 4.340 0.000 0.000 0.208 173 L C 2.335 179.234 176.870 0.048 0.000 1.073 173 L CA 1.707 56.555 54.840 0.014 0.000 0.745 173 L CB -0.625 41.415 42.059 -0.032 0.000 0.894 173 L HN 0.381 nan 8.230 nan 0.000 0.432 174 Y N 1.017 121.305 120.300 -0.020 0.000 2.081 174 Y HA -0.362 4.188 4.550 0.000 0.000 0.280 174 Y C 2.525 178.484 175.900 0.099 0.000 1.163 174 Y CA 2.192 60.324 58.100 0.053 0.000 1.135 174 Y CB -0.574 37.983 38.460 0.162 0.000 0.970 174 Y HN 0.227 nan 8.280 nan 0.000 0.498 175 N N -0.346 118.399 118.700 0.076 0.000 2.223 175 N HA -0.210 4.530 4.740 0.000 0.000 0.185 175 N C 1.788 177.300 175.510 0.005 0.000 1.016 175 N CA 1.503 54.563 53.050 0.016 0.000 0.863 175 N CB -0.163 38.429 38.487 0.175 0.000 0.983 175 N HN 0.481 nan 8.380 nan 0.000 0.429 176 M N -0.086 119.518 119.600 0.006 0.000 2.132 176 M HA -0.038 4.443 4.480 0.000 0.000 0.263 176 M C 2.369 178.654 176.300 -0.025 0.000 1.065 176 M CA 1.474 56.777 55.300 0.005 0.000 1.122 176 M CB -0.437 32.158 32.600 -0.007 0.000 1.365 176 M HN 0.170 nan 8.290 nan 0.000 0.411 177 G N 0.738 109.487 108.800 -0.085 0.000 2.459 177 G HA2 -0.211 3.750 3.960 0.000 0.000 0.217 177 G HA3 -0.211 3.750 3.960 0.000 0.000 0.217 177 G C 1.645 176.459 174.900 -0.143 0.000 1.183 177 G CA 0.817 45.853 45.100 -0.107 0.000 0.776 177 G HN 0.228 nan 8.290 nan 0.000 0.552 178 K N 0.089 120.326 120.400 -0.271 0.000 2.097 178 K HA -0.067 4.253 4.320 0.000 0.000 0.206 178 K C 2.093 178.601 176.600 -0.153 0.000 1.049 178 K CA 0.852 56.982 56.287 -0.262 0.000 0.933 178 K CB -0.607 31.647 32.500 -0.410 0.000 0.717 178 K HN 0.407 nan 8.250 nan 0.000 0.442 179 H N 0.320 119.317 119.070 -0.121 0.000 2.357 179 H HA 0.027 4.584 4.556 0.001 0.000 0.301 179 H C 1.866 177.155 175.328 -0.064 0.000 1.082 179 H CA 1.399 57.404 56.048 -0.073 0.000 1.342 179 H CB 0.233 29.963 29.762 -0.053 0.000 1.389 179 H HN 0.177 nan 8.280 nan 0.000 0.511 180 A N 0.996 123.849 122.820 0.055 0.000 1.940 180 A HA -0.155 4.165 4.320 0.000 0.000 0.219 180 A C 2.465 180.040 177.584 -0.014 0.000 1.176 180 A CA 1.219 53.259 52.037 0.005 0.000 0.631 180 A CB -0.746 18.240 19.000 -0.023 0.000 0.814 180 A HN 0.301 nan 8.150 nan 0.000 0.446 181 L N -0.040 121.161 121.223 -0.036 0.000 2.042 181 L HA -0.128 4.212 4.340 0.000 0.000 0.210 181 L C 2.481 179.327 176.870 -0.040 0.000 1.076 181 L CA 1.777 56.593 54.840 -0.040 0.000 0.749 181 L CB -0.640 41.379 42.059 -0.067 0.000 0.893 181 L HN 0.190 nan 8.230 nan 0.000 0.432 182 V N -0.234 119.644 119.914 -0.060 0.000 2.287 182 V HA -0.256 3.865 4.120 0.000 0.000 0.248 182 V C 2.593 178.677 176.094 -0.016 0.000 1.053 182 V CA 1.855 64.121 62.300 -0.057 0.000 1.027 182 V CB -1.605 30.155 31.823 -0.105 0.000 0.646 182 V HN 0.615 nan 8.190 nan 0.000 0.447 183 G N -0.282 108.521 108.800 0.005 0.000 2.418 183 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 183 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 183 G C 1.584 176.490 174.900 0.010 0.000 1.158 183 G CA 1.187 46.294 45.100 0.012 0.000 0.771 183 G HN 0.456 nan 8.290 nan 0.000 0.545 184 L N 0.912 122.142 121.223 0.012 0.000 2.027 184 L HA 0.025 4.365 4.340 0.000 0.000 0.206 184 L C 2.884 179.772 176.870 0.030 0.000 1.074 184 L CA 2.632 57.496 54.840 0.041 0.000 0.745 184 L CB -1.076 41.023 42.059 0.066 0.000 0.898 184 L HN 0.175 nan 8.230 nan 0.000 0.433 185 T N -0.316 114.241 114.554 0.004 0.000 2.653 185 T HA -0.278 4.073 4.350 0.000 0.000 0.268 185 T C 1.818 176.515 174.700 -0.005 0.000 1.035 185 T CA 2.178 64.271 62.100 -0.011 0.000 1.154 185 T CB -0.279 68.573 68.868 -0.026 0.000 0.862 185 T HN 0.529 nan 8.240 nan 0.000 0.441 186 Q N 0.393 120.192 119.800 -0.001 0.000 2.083 186 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 186 Q C 2.813 178.819 176.000 0.010 0.000 0.969 186 Q CA 1.332 57.135 55.803 0.001 0.000 0.838 186 Q CB -0.131 28.608 28.738 0.002 0.000 0.900 186 Q HN 0.424 nan 8.270 nan 0.000 0.436 187 S N 1.153 116.866 115.700 0.022 0.000 2.368 187 S HA -0.131 4.340 4.470 0.000 0.000 0.224 187 S C 2.116 176.746 174.600 0.050 0.000 1.029 187 S CA 1.028 59.249 58.200 0.035 0.000 0.988 187 S CB -0.274 62.952 63.200 0.044 0.000 0.838 187 S HN 0.472 nan 8.310 nan 0.000 0.462 188 A N 1.893 124.747 122.820 0.056 0.000 1.898 188 A HA 0.155 4.475 4.320 0.000 0.000 0.216 188 A C 2.403 180.012 177.584 0.042 0.000 1.181 188 A CA 1.647 53.721 52.037 0.061 0.000 0.620 188 A CB -1.271 17.758 19.000 0.049 0.000 0.819 188 A HN 0.502 nan 8.150 nan 0.000 0.442 189 A N -0.333 122.496 122.820 0.016 0.000 1.884 189 A HA -0.218 4.102 4.320 0.000 0.000 0.219 189 A C 2.259 179.843 177.584 0.000 0.000 1.197 189 A CA 1.904 53.940 52.037 -0.002 0.000 0.637 189 A CB -0.752 18.237 19.000 -0.018 0.000 0.827 189 A HN 0.584 nan 8.150 nan 0.000 0.450 190 L N -1.194 120.032 121.223 0.005 0.000 2.056 190 L HA -0.135 4.205 4.340 0.000 0.000 0.207 190 L C 2.622 179.498 176.870 0.009 0.000 1.078 190 L CA 2.057 56.896 54.840 -0.001 0.000 0.749 190 L CB -0.232 41.829 42.059 0.004 0.000 0.901 190 L HN 0.629 nan 8.230 nan 0.000 0.433 191 E N -0.432 119.793 120.200 0.042 0.000 2.112 191 E HA -0.155 4.195 4.350 0.000 0.000 0.190 191 E C 2.031 178.702 176.600 0.117 0.000 0.979 191 E CA 0.754 57.198 56.400 0.074 0.000 0.814 191 E CB 0.082 29.845 29.700 0.106 0.000 0.762 191 E HN 0.510 nan 8.360 nan 0.000 0.460 192 L N 0.027 121.333 121.223 0.139 0.000 2.567 192 L HA 0.193 4.534 4.340 0.000 0.000 0.225 192 L C 2.266 179.216 176.870 0.134 0.000 1.119 192 L CA 0.232 55.223 54.840 0.252 0.000 0.871 192 L CB 0.038 42.226 42.059 0.214 0.000 1.036 192 L HN 0.135 nan 8.230 nan 0.000 0.459 193 A N 1.265 124.096 122.820 0.018 0.000 1.933 193 A HA -0.085 4.235 4.320 0.000 0.000 0.218 193 A C -0.100 177.429 177.584 -0.092 0.000 1.175 193 A CA 1.291 53.308 52.037 -0.033 0.000 0.628 193 A CB -1.491 17.472 19.000 -0.061 0.000 0.814 193 A HN 0.283 nan 8.150 nan 0.000 0.444 194 P HA -0.102 nan 4.420 nan 0.000 0.225 194 P C 0.293 177.363 177.300 -0.383 0.000 1.148 194 P CA 0.874 63.774 63.100 -0.333 0.000 0.779 194 P CB -0.194 31.210 31.700 -0.494 0.000 0.780 195 Y N -1.568 118.744 120.300 0.019 0.000 2.466 195 Y HA 0.323 4.873 4.550 -0.000 0.000 0.272 195 Y C 1.849 177.770 175.900 0.035 0.000 1.169 195 Y CA 0.144 58.261 58.100 0.028 0.000 1.285 195 Y CB -0.521 37.962 38.460 0.038 0.000 1.078 195 Y HN -0.039 nan 8.280 nan 0.000 0.523 196 G N 1.374 110.233 108.800 0.098 0.000 2.168 196 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 196 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 196 G C -0.037 174.928 174.900 0.108 0.000 0.997 196 G CA 0.168 45.316 45.100 0.079 0.000 0.708 196 G HN 0.405 nan 8.290 nan 0.000 0.520 197 I N 0.959 121.617 120.570 0.146 0.000 2.297 197 I HA 0.344 4.514 4.170 0.000 0.000 0.291 197 I C 0.886 177.047 176.117 0.073 0.000 1.033 197 I CA -0.685 60.709 61.300 0.157 0.000 1.253 197 I CB 0.812 38.961 38.000 0.248 0.000 1.396 197 I HN 0.019 nan 8.210 nan 0.000 0.476 198 R N 5.224 125.742 120.500 0.030 0.000 2.357 198 R HA 0.593 4.933 4.340 0.000 0.000 0.296 198 R C -0.951 175.321 176.300 -0.046 0.000 1.052 198 R CA -0.663 55.425 56.100 -0.020 0.000 0.988 198 R CB 1.694 31.970 30.300 -0.040 0.000 1.025 198 R HN 0.348 nan 8.270 nan 0.000 0.469 199 V N 3.935 123.820 119.914 -0.049 0.000 2.444 199 V HA 0.372 4.492 4.120 0.000 0.000 0.294 199 V C -0.254 175.806 176.094 -0.057 0.000 1.022 199 V CA -0.791 61.471 62.300 -0.064 0.000 0.850 199 V CB 1.355 33.150 31.823 -0.046 0.000 0.992 199 V HN 0.800 nan 8.190 nan 0.000 0.426 200 N N 2.160 120.821 118.700 -0.065 0.000 2.831 200 N HA 0.758 5.498 4.740 0.000 0.000 0.276 200 N C -0.413 175.069 175.510 -0.046 0.000 1.416 200 N CA -0.385 52.636 53.050 -0.048 0.000 0.799 200 N CB 2.721 41.182 38.487 -0.044 0.000 1.554 200 N HN 0.795 nan 8.380 nan 0.000 0.541 201 G N -0.463 108.319 108.800 -0.030 0.000 2.620 201 G HA2 0.573 4.533 3.960 0.000 0.000 0.301 201 G HA3 0.573 4.533 3.960 0.000 0.000 0.301 201 G C -1.504 173.386 174.900 -0.017 0.000 1.347 201 G CA -0.270 44.811 45.100 -0.032 0.000 0.971 201 G HN 0.243 nan 8.290 nan 0.000 0.488 202 V N 0.681 120.582 119.914 -0.023 0.000 2.448 202 V HA 0.712 4.832 4.120 0.000 0.000 0.295 202 V C 0.142 176.218 176.094 -0.029 0.000 1.025 202 V CA -0.642 61.649 62.300 -0.014 0.000 0.859 202 V CB 1.574 33.390 31.823 -0.010 0.000 0.988 202 V HN 1.171 nan 8.190 nan 0.000 0.431 203 A N 7.529 130.332 122.820 -0.028 0.000 2.399 203 A HA 0.807 5.127 4.320 0.000 0.000 0.327 203 A C -2.796 174.764 177.584 -0.041 0.000 1.367 203 A CA -1.642 50.371 52.037 -0.040 0.000 0.842 203 A CB 0.618 19.593 19.000 -0.042 0.000 1.142 203 A HN 0.583 nan 8.150 nan 0.000 0.495 204 P HA 0.243 nan 4.420 nan 0.000 0.271 204 P C 0.997 178.253 177.300 -0.073 0.000 1.216 204 P CA 0.289 63.350 63.100 -0.064 0.000 0.776 204 P CB 1.412 33.061 31.700 -0.086 0.000 0.881 205 G N 1.817 110.578 108.800 -0.065 0.000 2.535 205 G HA2 0.085 4.045 3.960 0.000 0.000 0.210 205 G HA3 0.085 4.045 3.960 0.000 0.000 0.210 205 G C -0.413 174.407 174.900 -0.134 0.000 1.593 205 G CA 0.131 45.192 45.100 -0.065 0.000 0.948 205 G HN 0.442 nan 8.290 nan 0.000 0.476 206 V N 0.930 120.776 119.914 -0.114 0.000 2.347 206 V HA 0.553 4.673 4.120 0.000 0.000 0.280 206 V C 0.285 176.303 176.094 -0.127 0.000 1.021 206 V CA -0.219 61.972 62.300 -0.181 0.000 0.847 206 V CB 1.026 32.769 31.823 -0.133 0.000 0.990 206 V HN 0.541 nan 8.190 nan 0.000 0.444 207 S N 4.559 120.164 115.700 -0.159 0.000 2.816 207 S HA 0.594 5.064 4.470 0.000 0.000 0.253 207 S C -0.001 174.528 174.600 -0.118 0.000 1.055 207 S CA -0.703 57.428 58.200 -0.115 0.000 1.032 207 S CB 0.509 63.643 63.200 -0.110 0.000 1.270 207 S HN 0.523 nan 8.310 nan 0.000 0.587 208 L N 2.421 123.584 121.223 -0.100 0.000 2.660 208 L HA 0.066 4.406 4.340 0.000 0.000 0.272 208 L C -0.607 176.185 176.870 -0.130 0.000 1.194 208 L CA -0.015 54.771 54.840 -0.090 0.000 0.945 208 L CB -0.418 41.599 42.059 -0.069 0.000 1.212 208 L HN 0.434 nan 8.230 nan 0.000 0.490 209 L N 6.060 127.215 121.223 -0.114 0.000 2.418 209 L HA 0.344 4.684 4.340 0.000 0.000 0.265 209 L C -1.798 175.017 176.870 -0.092 0.000 1.143 209 L CA -1.802 52.952 54.840 -0.143 0.000 0.809 209 L CB 0.012 42.006 42.059 -0.108 0.000 1.124 209 L HN 0.389 nan 8.230 nan 0.000 0.456 210 P HA -0.111 nan 4.420 nan 0.000 0.261 210 P C 0.888 178.196 177.300 0.013 0.000 1.165 210 P CA 0.050 63.146 63.100 -0.007 0.000 0.759 210 P CB 0.385 32.126 31.700 0.069 0.000 0.772 211 V N 1.862 121.787 119.914 0.018 0.000 2.568 211 V HA -0.268 3.852 4.120 0.000 0.000 0.253 211 V C 1.850 177.962 176.094 0.030 0.000 1.072 211 V CA 2.028 64.339 62.300 0.019 0.000 1.084 211 V CB -1.867 29.966 31.823 0.017 0.000 0.676 211 V HN 0.526 nan 8.190 nan 0.000 0.469 212 A N 0.379 123.226 122.820 0.045 0.000 1.897 212 A HA 0.114 4.434 4.320 0.000 0.000 0.215 212 A C 1.610 179.227 177.584 0.055 0.000 1.181 212 A CA 1.138 53.205 52.037 0.050 0.000 0.620 212 A CB -0.406 18.630 19.000 0.060 0.000 0.821 212 A HN 0.653 nan 8.150 nan 0.000 0.443 213 M N 1.272 120.912 119.600 0.067 0.000 2.255 213 M HA 0.198 4.679 4.480 0.000 0.000 0.356 213 M C 0.687 177.027 176.300 0.066 0.000 1.338 213 M CA 0.338 55.685 55.300 0.078 0.000 0.962 213 M CB 0.114 32.763 32.600 0.082 0.000 1.877 213 M HN 0.336 nan 8.290 nan 0.000 0.463 214 G N 3.298 112.141 108.800 0.071 0.000 2.594 214 G HA2 0.031 3.991 3.960 0.000 0.000 0.243 214 G HA3 0.031 3.991 3.960 0.000 0.000 0.243 214 G C 0.265 175.203 174.900 0.063 0.000 1.229 214 G CA -0.463 44.672 45.100 0.059 0.000 0.843 214 G HN 0.942 nan 8.290 nan 0.000 0.578 215 E N -0.303 119.926 120.200 0.049 0.000 2.150 215 E HA -0.112 4.238 4.350 0.000 0.000 0.193 215 E C 2.167 178.800 176.600 0.055 0.000 0.985 215 E CA 1.123 57.551 56.400 0.047 0.000 0.814 215 E CB 0.097 29.817 29.700 0.033 0.000 0.752 215 E HN 0.588 nan 8.360 nan 0.000 0.466 216 E N 0.454 120.684 120.200 0.051 0.000 2.158 216 E HA -0.130 4.220 4.350 0.000 0.000 0.191 216 E C 1.483 178.121 176.600 0.064 0.000 0.982 216 E CA 1.078 57.505 56.400 0.046 0.000 0.823 216 E CB -0.041 29.678 29.700 0.032 0.000 0.766 216 E HN 0.246 nan 8.360 nan 0.000 0.468 217 E N 0.806 121.062 120.200 0.093 0.000 2.106 217 E HA -0.136 4.214 4.350 0.000 0.000 0.192 217 E C 1.948 178.696 176.600 0.247 0.000 0.984 217 E CA 0.807 57.298 56.400 0.151 0.000 0.806 217 E CB -0.274 29.535 29.700 0.181 0.000 0.750 217 E HN 0.311 nan 8.360 nan 0.000 0.458 218 K N 0.782 121.295 120.400 0.188 0.000 2.063 218 K HA -0.147 4.173 4.320 0.000 0.000 0.208 218 K C 1.813 178.517 176.600 0.174 0.000 1.048 218 K CA 1.471 57.866 56.287 0.180 0.000 0.928 218 K CB -0.039 32.516 32.500 0.093 0.000 0.713 218 K HN 0.009 nan 8.250 nan 0.000 0.442 219 D N 0.636 121.102 120.400 0.109 0.000 2.144 219 D HA -0.107 4.534 4.640 0.000 0.000 0.200 219 D C 1.669 178.005 176.300 0.060 0.000 0.978 219 D CA 1.138 55.181 54.000 0.073 0.000 0.833 219 D CB 0.045 40.870 40.800 0.042 0.000 0.961 219 D HN 0.124 nan 8.370 nan 0.000 0.470 220 K N -0.611 119.813 120.400 0.039 0.000 2.097 220 K HA -0.144 4.176 4.320 0.000 0.000 0.206 220 K C 2.102 178.637 176.600 -0.110 0.000 1.049 220 K CA 0.953 57.200 56.287 -0.067 0.000 0.933 220 K CB -0.128 32.289 32.500 -0.138 0.000 0.717 220 K HN 0.226 nan 8.250 nan 0.000 0.442 221 W N 0.876 122.172 121.300 -0.006 0.000 2.418 221 W HA -0.038 4.621 4.660 -0.001 0.000 0.292 221 W C 2.256 178.764 176.519 -0.018 0.000 1.213 221 W CA 0.661 57.998 57.345 -0.014 0.000 1.283 221 W CB -0.022 29.428 29.460 -0.017 0.000 1.119 221 W HN -0.008 nan 8.180 nan 0.000 0.542 222 R N 0.181 120.803 120.500 0.204 0.000 2.073 222 R HA -0.109 4.231 4.340 0.000 0.000 0.234 222 R C 2.148 178.485 176.300 0.063 0.000 1.134 222 R CA 1.501 57.668 56.100 0.112 0.000 0.952 222 R CB -0.486 29.861 30.300 0.078 0.000 0.850 222 R HN 0.129 nan 8.270 nan 0.000 0.433 223 R N 0.690 121.210 120.500 0.034 0.000 2.159 223 R HA -0.127 4.213 4.340 0.000 0.000 0.237 223 R C 1.972 178.266 176.300 -0.011 0.000 1.131 223 R CA 1.276 57.377 56.100 0.001 0.000 0.982 223 R CB -0.064 30.225 30.300 -0.018 0.000 0.868 223 R HN 0.217 nan 8.270 nan 0.000 0.453 224 K N 0.252 120.648 120.400 -0.007 0.000 2.211 224 K HA -0.010 4.310 4.320 0.000 0.000 0.203 224 K C 0.445 177.050 176.600 0.008 0.000 1.050 224 K CA 0.565 56.840 56.287 -0.021 0.000 0.945 224 K CB 0.166 32.650 32.500 -0.026 0.000 0.732 224 K HN -0.046 nan 8.250 nan 0.000 0.451 225 V N 3.356 123.292 119.914 0.037 0.000 2.479 225 V HA -0.002 4.119 4.120 0.000 0.000 0.281 225 V C -1.668 174.431 176.094 0.008 0.000 1.031 225 V CA -0.990 61.329 62.300 0.031 0.000 1.038 225 V CB 0.789 32.636 31.823 0.041 0.000 0.981 225 V HN 0.058 nan 8.190 nan 0.000 0.478 226 P HA -0.080 nan 4.420 nan 0.000 0.215 226 P C 0.576 177.874 177.300 -0.003 0.000 1.157 226 P CA 0.531 63.627 63.100 -0.007 0.000 0.863 226 P CB 0.193 31.888 31.700 -0.009 0.000 0.787 227 L N -0.150 121.072 121.223 -0.001 0.000 2.375 227 L HA 0.457 4.797 4.340 0.000 0.000 0.276 227 L C 1.076 177.946 176.870 -0.001 0.000 1.162 227 L CA 0.468 55.307 54.840 -0.003 0.000 0.991 227 L CB -1.159 40.897 42.059 -0.005 0.000 1.315 227 L HN 0.323 nan 8.230 nan 0.000 0.431 228 G N 2.888 111.688 108.800 -0.000 0.000 2.175 228 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 228 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 228 G C 0.679 175.582 174.900 0.005 0.000 0.982 228 G CA 0.004 45.104 45.100 0.001 0.000 0.641 228 G HN 0.585 nan 8.290 nan 0.000 0.527 229 R N -1.036 119.469 120.500 0.008 0.000 3.333 229 R HA -0.194 4.146 4.340 0.000 0.000 0.256 229 R C 0.708 177.020 176.300 0.020 0.000 1.010 229 R CA 2.012 58.120 56.100 0.013 0.000 0.680 229 R CB -1.611 28.694 30.300 0.008 0.000 1.102 229 R HN 1.215 nan 8.270 nan 0.000 0.440 230 R N -1.242 119.270 120.500 0.021 0.000 2.752 230 R HA 0.445 4.785 4.340 0.000 0.000 0.271 230 R C -0.801 175.509 176.300 0.018 0.000 1.026 230 R CA -1.301 54.811 56.100 0.019 0.000 0.901 230 R CB 1.008 31.313 30.300 0.009 0.000 1.243 230 R HN 0.085 nan 8.270 nan 0.000 0.463 231 E N 1.536 121.742 120.200 0.010 0.000 2.318 231 E HA 0.429 4.779 4.350 0.000 0.000 0.265 231 E C -0.509 176.080 176.600 -0.017 0.000 1.069 231 E CA -0.663 55.732 56.400 -0.008 0.000 0.893 231 E CB 1.273 30.958 29.700 -0.024 0.000 1.076 231 E HN 0.659 nan 8.360 nan 0.000 0.414 232 A N 2.123 124.926 122.820 -0.028 0.000 2.477 232 A HA 0.236 4.556 4.320 0.000 0.000 0.246 232 A C 0.587 178.152 177.584 -0.031 0.000 1.078 232 A CA 0.071 52.091 52.037 -0.028 0.000 0.770 232 A CB -0.152 18.827 19.000 -0.034 0.000 1.011 232 A HN 0.731 nan 8.150 nan 0.000 0.494 233 S N 1.707 117.393 115.700 -0.023 0.000 2.589 233 S HA 0.384 4.854 4.470 0.000 0.000 0.265 233 S C 1.280 175.865 174.600 -0.026 0.000 1.342 233 S CA -0.127 58.059 58.200 -0.022 0.000 1.005 233 S CB 0.984 64.175 63.200 -0.015 0.000 0.909 233 S HN 1.603 nan 8.310 nan 0.000 0.555 234 A N 0.832 123.637 122.820 -0.025 0.000 2.015 234 A HA -0.015 4.305 4.320 0.000 0.000 0.219 234 A C 1.945 179.519 177.584 -0.017 0.000 1.163 234 A CA 1.456 53.478 52.037 -0.025 0.000 0.646 234 A CB -0.942 18.044 19.000 -0.023 0.000 0.806 234 A HN 0.877 nan 8.150 nan 0.000 0.448 235 E N 0.078 120.271 120.200 -0.012 0.000 2.106 235 E HA -0.169 4.182 4.350 0.000 0.000 0.192 235 E C 2.135 178.732 176.600 -0.005 0.000 0.984 235 E CA 1.453 57.850 56.400 -0.005 0.000 0.806 235 E CB -0.305 29.394 29.700 -0.002 0.000 0.750 235 E HN 0.753 nan 8.360 nan 0.000 0.458 236 Q N -0.187 119.607 119.800 -0.010 0.000 2.119 236 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 236 Q C 1.891 177.885 176.000 -0.011 0.000 0.972 236 Q CA 0.794 56.590 55.803 -0.011 0.000 0.847 236 Q CB -0.002 28.727 28.738 -0.016 0.000 0.903 236 Q HN 0.266 nan 8.270 nan 0.000 0.433 237 I N 0.658 121.219 120.570 -0.016 0.000 2.202 237 I HA -0.211 3.959 4.170 0.000 0.000 0.242 237 I C 2.370 178.482 176.117 -0.007 0.000 1.091 237 I CA 1.315 62.605 61.300 -0.017 0.000 1.368 237 I CB -1.623 36.360 38.000 -0.028 0.000 1.058 237 I HN 0.117 nan 8.210 nan 0.000 0.410 238 A N 0.737 123.553 122.820 -0.007 0.000 1.908 238 A HA -0.244 4.076 4.320 0.000 0.000 0.218 238 A C 2.014 179.605 177.584 0.013 0.000 1.181 238 A CA 2.042 54.077 52.037 -0.003 0.000 0.627 238 A CB -0.722 18.276 19.000 -0.002 0.000 0.818 238 A HN 0.366 nan 8.150 nan 0.000 0.445 239 D N 0.054 120.465 120.400 0.018 0.000 2.133 239 D HA -0.169 4.471 4.640 0.000 0.000 0.192 239 D C 2.197 178.539 176.300 0.071 0.000 1.001 239 D CA 1.784 55.806 54.000 0.036 0.000 0.844 239 D CB -0.425 40.386 40.800 0.018 0.000 0.944 239 D HN 0.460 nan 8.370 nan 0.000 0.447 240 A N 0.368 123.224 122.820 0.060 0.000 1.930 240 A HA -0.101 4.219 4.320 0.000 0.000 0.217 240 A C 2.558 180.218 177.584 0.127 0.000 1.175 240 A CA 1.062 53.165 52.037 0.109 0.000 0.627 240 A CB -0.551 18.487 19.000 0.063 0.000 0.815 240 A HN 0.155 nan 8.150 nan 0.000 0.443 241 V N 0.521 120.466 119.914 0.051 0.000 2.295 241 V HA -0.244 3.876 4.120 0.000 0.000 0.246 241 V C 2.418 178.511 176.094 -0.002 0.000 1.049 241 V CA 1.728 64.031 62.300 0.005 0.000 1.024 241 V CB -0.711 31.094 31.823 -0.031 0.000 0.648 241 V HN 0.489 nan 8.190 nan 0.000 0.447 242 I N -0.183 120.402 120.570 0.024 0.000 2.151 242 I HA -0.258 3.912 4.170 0.000 0.000 0.243 242 I C 2.344 178.511 176.117 0.084 0.000 1.080 242 I CA 1.772 63.095 61.300 0.038 0.000 1.339 242 I CB -1.327 36.710 38.000 0.061 0.000 1.039 242 I HN 0.393 nan 8.210 nan 0.000 0.409 243 F N 1.566 121.516 119.950 -0.001 0.000 2.095 243 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 243 F C 2.362 178.167 175.800 0.009 0.000 1.104 243 F CA 1.644 59.649 58.000 0.008 0.000 1.232 243 F CB -0.591 38.412 39.000 0.004 0.000 0.987 243 F HN -0.046 nan 8.300 nan 0.000 0.475 244 L N 0.133 121.237 121.223 -0.197 0.000 2.191 244 L HA -0.159 4.181 4.340 0.000 0.000 0.212 244 L C 2.374 179.105 176.870 -0.232 0.000 1.103 244 L CA 1.220 55.884 54.840 -0.294 0.000 0.769 244 L CB -0.671 41.331 42.059 -0.096 0.000 0.908 244 L HN 0.312 nan 8.230 nan 0.000 0.438 245 V N -4.230 115.595 119.914 -0.147 0.000 3.235 245 V HA 0.070 4.191 4.120 0.000 0.000 0.259 245 V C 1.458 177.532 176.094 -0.033 0.000 1.133 245 V CA 0.305 62.554 62.300 -0.085 0.000 1.128 245 V CB -0.505 31.253 31.823 -0.108 0.000 0.757 245 V HN 0.390 nan 8.190 nan 0.000 0.469 246 S N 0.979 116.630 115.700 -0.081 0.000 2.634 246 S HA 0.491 4.961 4.470 0.000 0.000 0.261 246 S C 1.405 175.963 174.600 -0.070 0.000 1.271 246 S CA 0.233 58.412 58.200 -0.034 0.000 0.985 246 S CB 0.886 64.081 63.200 -0.008 0.000 0.968 246 S HN 0.637 nan 8.310 nan 0.000 0.568 247 G N -0.039 108.749 108.800 -0.021 0.000 2.679 247 G HA2 0.021 3.981 3.960 0.000 0.000 0.212 247 G HA3 0.021 3.981 3.960 0.000 0.000 0.212 247 G C 0.990 175.879 174.900 -0.018 0.000 1.137 247 G CA 0.242 45.333 45.100 -0.016 0.000 0.787 247 G HN 0.677 nan 8.290 nan 0.000 0.534 248 S N 0.025 115.706 115.700 -0.031 0.000 2.603 248 S HA 0.320 4.790 4.470 0.000 0.000 0.220 248 S C 1.664 176.207 174.600 -0.094 0.000 0.967 248 S CA 0.482 58.706 58.200 0.041 0.000 0.920 248 S CB 0.356 63.700 63.200 0.240 0.000 0.773 248 S HN 0.508 nan 8.310 nan 0.000 0.529 249 A N 0.431 123.072 122.820 -0.299 0.000 2.616 249 A HA 0.301 4.621 4.320 0.000 0.000 0.294 249 A C 1.393 178.899 177.584 -0.130 0.000 1.091 249 A CA -0.396 51.424 52.037 -0.361 0.000 0.971 249 A CB 0.123 18.636 19.000 -0.812 0.000 1.222 249 A HN 0.219 nan 8.150 nan 0.000 0.521 250 Q N -1.217 118.562 119.800 -0.034 0.000 2.234 250 Q HA -0.191 4.150 4.340 0.000 0.000 0.206 250 Q C 0.991 177.039 176.000 0.080 0.000 0.980 250 Q CA 1.487 57.303 55.803 0.021 0.000 0.869 250 Q CB -0.134 28.632 28.738 0.048 0.000 0.912 250 Q HN 0.859 nan 8.270 nan 0.000 0.436 251 Y N 0.110 120.392 120.300 -0.029 0.000 2.462 251 Y HA 0.211 4.761 4.550 0.000 0.000 0.261 251 Y C 0.570 176.463 175.900 -0.011 0.000 1.146 251 Y CA -0.348 57.745 58.100 -0.011 0.000 1.283 251 Y CB 0.651 39.112 38.460 0.003 0.000 1.090 251 Y HN -0.100 nan 8.280 nan 0.000 0.526 252 I N 1.160 121.751 120.570 0.034 0.000 2.436 252 I HA 0.143 4.313 4.170 0.000 0.000 0.289 252 I C 0.224 176.299 176.117 -0.072 0.000 1.083 252 I CA 0.478 61.771 61.300 -0.011 0.000 1.372 252 I CB 0.676 38.676 38.000 -0.001 0.000 1.408 252 I HN -0.042 nan 8.210 nan 0.000 0.516 253 T N 3.762 118.266 114.554 -0.084 0.000 2.982 253 T HA 0.520 4.870 4.350 0.000 0.000 0.321 253 T C 0.338 175.006 174.700 -0.054 0.000 1.229 253 T CA 0.201 62.256 62.100 -0.075 0.000 1.044 253 T CB 1.426 70.238 68.868 -0.093 0.000 1.184 253 T HN 0.937 nan 8.240 nan 0.000 0.477 254 G N 2.413 111.189 108.800 -0.039 0.000 2.179 254 G HA2 -0.199 3.761 3.960 0.000 0.000 0.257 254 G HA3 -0.199 3.761 3.960 0.000 0.000 0.257 254 G C 0.084 174.975 174.900 -0.015 0.000 1.010 254 G CA 0.493 45.578 45.100 -0.026 0.000 0.736 254 G HN 0.913 nan 8.290 nan 0.000 0.513 255 S N -0.547 115.147 115.700 -0.010 0.000 2.475 255 S HA 0.730 5.200 4.470 0.000 0.000 0.298 255 S C 0.177 174.781 174.600 0.006 0.000 1.119 255 S CA -0.468 57.737 58.200 0.009 0.000 1.085 255 S CB 1.461 64.680 63.200 0.033 0.000 1.028 255 S HN 0.371 nan 8.310 nan 0.000 0.489 256 I N 3.516 124.089 120.570 0.005 0.000 2.382 256 I HA 0.383 4.553 4.170 0.000 0.000 0.285 256 I C -0.758 175.364 176.117 0.009 0.000 1.007 256 I CA -0.332 60.966 61.300 -0.003 0.000 1.142 256 I CB 1.101 39.087 38.000 -0.023 0.000 1.289 256 I HN 0.469 nan 8.210 nan 0.000 0.453 257 I N 6.816 127.398 120.570 0.021 0.000 2.301 257 I HA 0.207 4.377 4.170 0.000 0.000 0.292 257 I C 0.342 176.462 176.117 0.005 0.000 1.046 257 I CA -0.591 60.725 61.300 0.026 0.000 1.282 257 I CB 0.394 38.428 38.000 0.058 0.000 1.409 257 I HN 0.434 nan 8.210 nan 0.000 0.484 258 K N 5.246 125.644 120.400 -0.003 0.000 2.412 258 K HA 0.233 4.553 4.320 0.000 0.000 0.281 258 K C -0.499 176.094 176.600 -0.012 0.000 1.027 258 K CA -0.081 56.200 56.287 -0.011 0.000 0.989 258 K CB 1.040 33.535 32.500 -0.009 0.000 0.935 258 K HN 0.379 nan 8.250 nan 0.000 0.475 259 V N 4.238 124.141 119.914 -0.018 0.000 2.271 259 V HA 0.041 4.162 4.120 0.000 0.000 0.259 259 V C -0.149 175.931 176.094 -0.023 0.000 1.030 259 V CA -0.445 61.843 62.300 -0.020 0.000 0.957 259 V CB 0.322 32.133 31.823 -0.020 0.000 1.186 259 V HN 0.873 nan 8.190 nan 0.000 0.471 260 D N 1.285 121.675 120.400 -0.017 0.000 2.527 260 D HA 0.161 4.801 4.640 0.000 0.000 0.224 260 D C 1.399 177.698 176.300 -0.003 0.000 1.217 260 D CA 0.385 54.377 54.000 -0.012 0.000 0.819 260 D CB 0.697 41.492 40.800 -0.008 0.000 1.061 260 D HN 0.572 nan 8.370 nan 0.000 0.515 261 G N 0.486 109.283 108.800 -0.006 0.000 2.187 261 G HA2 -0.128 3.833 3.960 0.000 0.000 0.261 261 G HA3 -0.128 3.833 3.960 0.000 0.000 0.261 261 G C 1.255 176.156 174.900 0.002 0.000 1.000 261 G CA 0.771 45.870 45.100 -0.002 0.000 0.718 261 G HN 1.465 nan 8.290 nan 0.000 0.519 262 G N -1.826 106.975 108.800 0.003 0.000 2.157 262 G HA2 -0.136 3.824 3.960 0.000 0.000 0.248 262 G HA3 -0.136 3.824 3.960 0.000 0.000 0.248 262 G C 1.133 176.040 174.900 0.012 0.000 0.979 262 G CA 1.023 46.126 45.100 0.005 0.000 0.650 262 G HN 1.535 nan 8.290 nan 0.000 0.529 263 L N 2.167 123.404 121.223 0.022 0.000 2.012 263 L HA -0.019 4.321 4.340 0.000 0.000 0.210 263 L C 2.975 179.871 176.870 0.044 0.000 1.073 263 L CA 3.450 58.316 54.840 0.043 0.000 0.748 263 L CB -0.674 41.428 42.059 0.073 0.000 0.891 263 L HN 0.803 nan 8.230 nan 0.000 0.431 264 S N -1.288 114.436 115.700 0.039 0.000 2.469 264 S HA -0.154 4.316 4.470 0.000 0.000 0.238 264 S C 1.824 176.446 174.600 0.036 0.000 0.998 264 S CA 1.345 59.569 58.200 0.041 0.000 0.957 264 S CB -0.877 62.340 63.200 0.029 0.000 0.764 264 S HN 0.533 nan 8.310 nan 0.000 0.514 265 L N 1.254 122.493 121.223 0.026 0.000 2.558 265 L HA 0.235 4.575 4.340 0.000 0.000 0.225 265 L C 0.035 176.917 176.870 0.019 0.000 1.128 265 L CA -0.136 54.720 54.840 0.026 0.000 0.868 265 L CB -0.108 41.962 42.059 0.019 0.000 1.006 265 L HN 0.170 nan 8.230 nan 0.000 0.454 266 V N 0.690 120.601 119.914 -0.005 0.000 2.432 266 V HA 0.043 4.163 4.120 0.000 0.000 0.271 266 V C 0.200 176.259 176.094 -0.057 0.000 1.046 266 V CA -0.819 61.435 62.300 -0.077 0.000 0.945 266 V CB 0.145 31.907 31.823 -0.101 0.000 0.992 266 V HN 0.378 nan 8.190 nan 0.000 0.471 267 H N 3.616 122.692 119.070 0.010 0.000 2.757 267 H HA 0.611 5.168 4.556 0.001 0.000 0.370 267 H C 0.523 175.851 175.328 -0.001 0.000 1.172 267 H CA 0.112 56.164 56.048 0.008 0.000 1.426 267 H CB 0.341 30.107 29.762 0.006 0.000 1.438 267 H HN 0.792 nan 8.280 nan 0.000 0.612 268 A N 0.000 122.936 122.820 0.193 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.104 52.037 0.111 0.000 0.836 268 A CB 0.000 19.053 19.000 0.089 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486