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 2vz0_1_B 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 XNLSIVNLCD 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 0.000 176.542 176.600 -0.097 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 3 A N 1.942 124.688 122.820 -0.123 0.000 2.388 3 A HA 0.503 4.096 4.320 -1.211 0.000 0.257 3 A C -2.239 175.215 177.584 -0.218 0.000 1.095 3 A CA -0.839 51.080 52.037 -0.197 0.000 0.791 3 A CB -0.109 18.762 19.000 -0.215 0.000 1.029 3 A HN 0.223 nan 8.150 nan 0.000 0.489 4 P HA 0.405 nan 4.420 nan 0.000 0.273 4 P C -0.553 176.663 177.300 -0.140 0.000 1.250 4 P CA -0.023 62.932 63.100 -0.242 0.000 0.793 4 P CB 0.968 32.431 31.700 -0.395 0.000 1.011 5 A N 0.147 122.980 122.820 0.022 0.000 2.386 5 A HA 0.749 4.343 4.320 -1.211 0.000 0.311 5 A C -0.964 176.718 177.584 0.164 0.000 1.068 5 A CA -0.606 51.441 52.037 0.017 0.000 0.743 5 A CB 1.479 20.455 19.000 -0.041 0.000 1.258 5 A HN 0.616 nan 8.150 nan 0.000 0.429 6 A N 1.060 123.947 122.820 0.111 0.000 2.435 6 A HA 0.724 4.317 4.320 -1.211 0.000 0.304 6 A C -1.105 176.520 177.584 0.069 0.000 1.064 6 A CA -0.481 51.575 52.037 0.031 0.000 0.727 6 A CB 1.497 20.375 19.000 -0.204 0.000 1.284 6 A HN 1.202 nan 8.150 nan 0.000 0.415 7 V N 2.075 122.027 119.914 0.063 0.000 2.398 7 V HA 0.483 3.876 4.120 -1.211 0.000 0.286 7 V C -0.487 175.624 176.094 0.028 0.000 1.026 7 V CA -0.374 61.975 62.300 0.083 0.000 0.868 7 V CB 1.489 33.371 31.823 0.098 0.000 0.982 7 V HN 0.648 nan 8.190 nan 0.000 0.443 8 V N 4.281 124.229 119.914 0.057 0.000 2.409 8 V HA 0.429 3.822 4.120 -1.211 0.000 0.291 8 V C 0.394 176.551 176.094 0.105 0.000 1.020 8 V CA -0.604 61.721 62.300 0.042 0.000 0.848 8 V CB 2.061 33.902 31.823 0.029 0.000 0.990 8 V HN 0.996 nan 8.190 nan 0.000 0.430 9 T N 0.808 115.405 114.554 0.070 0.000 2.910 9 T HA 0.525 4.148 4.350 -1.211 0.000 0.293 9 T C 1.008 175.859 174.700 0.252 0.000 1.015 9 T CA 0.325 62.512 62.100 0.144 0.000 1.094 9 T CB 1.307 70.110 68.868 -0.108 0.000 0.968 9 T HN 1.917 nan 8.240 nan 0.000 0.521 10 G N 1.272 110.361 108.800 0.482 0.000 2.366 10 G HA2 -0.025 3.208 3.960 -1.211 0.000 0.299 10 G HA3 -0.025 3.208 3.960 -1.211 0.000 0.299 10 G C 0.679 175.674 174.900 0.157 0.000 1.020 10 G CA 0.005 45.261 45.100 0.259 0.000 1.026 10 G HN 1.536 nan 8.290 nan 0.000 0.512 11 A N -0.881 122.032 122.820 0.155 0.000 2.275 11 A HA 0.696 4.289 4.320 -1.211 0.000 0.212 11 A C 2.382 180.003 177.584 0.061 0.000 1.201 11 A CA 1.288 53.383 52.037 0.097 0.000 0.843 11 A CB -0.082 18.980 19.000 0.103 0.000 0.873 11 A HN 1.735 nan 8.150 nan 0.000 0.492 12 A N -0.206 122.650 122.820 0.060 0.000 2.014 12 A HA 0.142 3.735 4.320 -1.211 0.000 0.218 12 A C 1.063 178.646 177.584 -0.002 0.000 1.163 12 A CA 1.055 53.096 52.037 0.007 0.000 0.652 12 A CB 0.044 19.033 19.000 -0.018 0.000 0.808 12 A HN 0.423 nan 8.150 nan 0.000 0.449 13 K N -2.534 117.876 120.400 0.016 0.000 2.509 13 K HA 0.578 4.171 4.320 -1.211 0.000 0.266 13 K C 0.045 176.651 176.600 0.009 0.000 0.987 13 K CA -0.939 55.352 56.287 0.007 0.000 0.868 13 K CB 2.185 34.691 32.500 0.010 0.000 1.421 13 K HN 0.272 nan 8.250 nan 0.000 0.444 14 R N -0.313 120.186 120.500 -0.001 0.000 3.923 14 R HA -0.326 3.287 4.340 -1.211 0.000 0.400 14 R C 1.468 177.763 176.300 -0.008 0.000 0.241 14 R CA 1.695 57.790 56.100 -0.008 0.000 1.284 14 R CB -1.551 28.742 30.300 -0.011 0.000 1.006 14 R HN 0.608 nan 8.270 nan 0.000 0.559 15 I N 0.349 120.912 120.570 -0.013 0.000 2.233 15 I HA -0.139 3.304 4.170 -1.211 0.000 0.243 15 I C 2.528 178.644 176.117 -0.003 0.000 1.093 15 I CA 1.753 63.044 61.300 -0.014 0.000 1.380 15 I CB -0.552 37.431 38.000 -0.027 0.000 1.067 15 I HN 0.740 nan 8.210 nan 0.000 0.413 16 G N 0.537 109.343 108.800 0.010 0.000 2.442 16 G HA2 -0.292 2.941 3.960 -1.211 0.000 0.219 16 G HA3 -0.292 2.941 3.960 -1.211 0.000 0.219 16 G C 1.784 176.696 174.900 0.021 0.000 1.141 16 G CA 0.691 45.805 45.100 0.023 0.000 0.763 16 G HN 0.266 nan 8.290 nan 0.000 0.554 17 R N 0.485 120.995 120.500 0.016 0.000 2.073 17 R HA -0.008 3.605 4.340 -1.211 0.000 0.234 17 R C 2.873 179.176 176.300 0.004 0.000 1.134 17 R CA 1.508 57.614 56.100 0.009 0.000 0.952 17 R CB -0.379 29.922 30.300 0.001 0.000 0.850 17 R HN 0.300 nan 8.270 nan 0.000 0.433 18 A N 0.936 123.756 122.820 0.001 0.000 1.930 18 A HA -0.110 3.483 4.320 -1.211 0.000 0.217 18 A C 2.139 179.725 177.584 0.004 0.000 1.175 18 A CA 1.223 53.261 52.037 0.002 0.000 0.627 18 A CB -0.430 18.569 19.000 -0.002 0.000 0.815 18 A HN 0.346 nan 8.150 nan 0.000 0.443 19 I N -0.176 120.393 120.570 -0.002 0.000 2.127 19 I HA -0.309 3.134 4.170 -1.211 0.000 0.241 19 I C 3.011 179.121 176.117 -0.012 0.000 1.075 19 I CA 1.186 62.478 61.300 -0.013 0.000 1.334 19 I CB -0.418 37.569 38.000 -0.022 0.000 1.040 19 I HN 0.358 nan 8.210 nan 0.000 0.405 20 A N 0.424 123.245 122.820 0.002 0.000 1.883 20 A HA -0.167 3.426 4.320 -1.211 0.000 0.217 20 A C 2.446 180.058 177.584 0.046 0.000 1.186 20 A CA 1.899 53.946 52.037 0.017 0.000 0.624 20 A CB -1.050 17.966 19.000 0.026 0.000 0.822 20 A HN 0.248 nan 8.150 nan 0.000 0.444 21 V N 0.190 120.124 119.914 0.033 0.000 2.287 21 V HA -0.284 3.109 4.120 -1.211 0.000 0.248 21 V C 2.532 178.679 176.094 0.088 0.000 1.053 21 V CA 2.387 64.718 62.300 0.052 0.000 1.027 21 V CB -0.610 31.227 31.823 0.023 0.000 0.646 21 V HN 0.520 nan 8.190 nan 0.000 0.447 22 K N -0.497 119.936 120.400 0.054 0.000 2.057 22 K HA -0.058 3.535 4.320 -1.211 0.000 0.206 22 K C 2.153 178.795 176.600 0.071 0.000 1.050 22 K CA 1.185 57.504 56.287 0.054 0.000 0.935 22 K CB -0.301 32.218 32.500 0.031 0.000 0.715 22 K HN 0.359 nan 8.250 nan 0.000 0.439 23 L N 0.309 121.556 121.223 0.040 0.000 2.012 23 L HA -0.250 3.363 4.340 -1.211 0.000 0.210 23 L C 2.747 179.730 176.870 0.188 0.000 1.073 23 L CA 1.365 56.224 54.840 0.031 0.000 0.748 23 L CB -0.659 41.289 42.059 -0.185 0.000 0.891 23 L HN 0.384 nan 8.230 nan 0.000 0.431 24 H N 0.430 119.540 119.070 0.065 0.000 2.319 24 H HA -0.191 3.637 4.556 -1.213 0.000 0.299 24 H C 2.177 177.537 175.328 0.054 0.000 1.092 24 H CA 1.951 58.036 56.048 0.061 0.000 1.302 24 H CB 0.180 29.958 29.762 0.027 0.000 1.373 24 H HN 0.452 nan 8.280 nan 0.000 0.497 25 Q N -0.579 119.292 119.800 0.118 0.000 2.291 25 Q HA -0.081 3.532 4.340 -1.211 0.000 0.206 25 Q C 1.928 177.937 176.000 0.015 0.000 0.976 25 Q CA 1.666 57.502 55.803 0.055 0.000 0.875 25 Q CB 0.179 28.962 28.738 0.074 0.000 0.927 25 Q HN 0.387 nan 8.270 nan 0.000 0.450 26 T N -1.338 113.250 114.554 0.057 0.000 3.067 26 T HA 0.100 3.723 4.350 -1.211 0.000 0.261 26 T C 1.099 175.783 174.700 -0.026 0.000 1.110 26 T CA 0.907 63.046 62.100 0.065 0.000 1.113 26 T CB 0.336 69.312 68.868 0.181 0.000 0.917 26 T HN 0.571 nan 8.240 nan 0.000 0.499 27 G N 0.168 108.917 108.800 -0.085 0.000 2.164 27 G HA2 -0.166 3.067 3.960 -1.211 0.000 0.154 27 G HA3 -0.166 3.067 3.960 -1.211 0.000 0.154 27 G C -0.180 174.546 174.900 -0.289 0.000 1.014 27 G CA -0.799 44.169 45.100 -0.219 0.000 0.683 27 G HN 0.466 nan 8.290 nan 0.000 0.500 28 Y N 1.238 121.420 120.300 -0.196 0.000 2.309 28 Y HA 0.586 4.407 4.550 -1.215 0.000 0.327 28 Y C 1.483 177.231 175.900 -0.254 0.000 1.172 28 Y CA -0.197 57.789 58.100 -0.190 0.000 1.280 28 Y CB 0.614 39.008 38.460 -0.111 0.000 1.234 28 Y HN 0.101 nan 8.280 nan 0.000 0.512 29 R N 1.759 122.127 120.500 -0.220 0.000 2.490 29 R HA 0.540 4.153 4.340 -1.211 0.000 0.278 29 R C -1.047 175.048 176.300 -0.342 0.000 1.069 29 R CA -0.766 55.035 56.100 -0.498 0.000 1.080 29 R CB 0.864 30.386 30.300 -1.296 0.000 1.030 29 R HN 0.518 nan 8.270 nan 0.000 0.491 30 V N -0.757 119.089 119.914 -0.114 0.000 2.656 30 V HA 0.491 3.884 4.120 -1.211 0.000 0.307 30 V C -0.348 175.944 176.094 0.329 0.000 1.051 30 V CA -1.007 61.364 62.300 0.119 0.000 0.893 30 V CB 2.041 33.938 31.823 0.123 0.000 0.999 30 V HN 0.393 nan 8.190 nan 0.000 0.426 31 V N 5.907 126.008 119.914 0.311 0.000 2.348 31 V HA 0.418 3.811 4.120 -1.211 0.000 0.270 31 V C 0.204 176.416 176.094 0.196 0.000 1.037 31 V CA -0.138 62.325 62.300 0.272 0.000 0.872 31 V CB 1.021 32.986 31.823 0.237 0.000 1.002 31 V HN 0.797 nan 8.190 nan 0.000 0.464 32 I N 5.990 126.671 120.570 0.186 0.000 2.269 32 I HA 0.221 3.664 4.170 -1.211 0.000 0.293 32 I C 0.596 176.849 176.117 0.227 0.000 1.106 32 I CA -0.097 61.305 61.300 0.170 0.000 1.248 32 I CB 0.004 38.077 38.000 0.121 0.000 1.444 32 I HN 0.661 nan 8.210 nan 0.000 0.497 33 H N 7.984 127.139 119.070 0.141 0.000 2.562 33 H HA 0.309 4.138 4.556 -1.212 0.000 0.352 33 H C -1.424 174.027 175.328 0.205 0.000 1.125 33 H CA -0.091 56.030 56.048 0.122 0.000 1.379 33 H CB 1.163 30.957 29.762 0.054 0.000 1.464 33 H HN 0.562 nan 8.280 nan 0.000 0.563 34 Y N 1.772 121.556 120.300 -0.861 0.000 2.655 34 Y HA 0.273 4.095 4.550 -1.213 0.000 0.336 34 Y C 0.181 175.787 175.900 -0.491 0.000 1.154 34 Y CA -0.920 56.853 58.100 -0.546 0.000 1.055 34 Y CB 1.192 39.535 38.460 -0.195 0.000 1.295 34 Y HN 0.711 nan 8.280 nan 0.000 0.465 35 H N -0.045 118.929 119.070 -0.160 0.000 2.329 35 H HA 0.277 4.106 4.556 -1.212 0.000 0.285 35 H C 0.090 175.467 175.328 0.083 0.000 1.062 35 H CA 0.362 56.344 56.048 -0.110 0.000 1.511 35 H CB 0.635 30.411 29.762 0.023 0.000 1.471 35 H HN 0.722 nan 8.280 nan 0.000 0.613 36 N N 0.445 119.123 118.700 -0.035 0.000 2.322 36 N HA 0.036 4.049 4.740 -1.211 0.000 0.181 36 N C -0.035 175.509 175.510 0.057 0.000 1.088 36 N CA 0.215 53.216 53.050 -0.083 0.000 0.885 36 N CB 0.857 39.223 38.487 -0.201 0.000 1.013 36 N HN 0.041 nan 8.380 nan 0.000 0.472 37 S N 1.176 116.942 115.700 0.110 0.000 3.812 37 S HA 0.349 4.092 4.470 -1.211 0.000 0.195 37 S C 1.332 175.746 174.600 -0.309 0.000 1.460 37 S CA -0.412 57.761 58.200 -0.045 0.000 1.052 37 S CB 0.446 63.632 63.200 -0.023 0.000 1.385 37 S HN 0.307 nan 8.310 nan 0.000 0.490 38 A N 1.796 124.399 122.820 -0.361 0.000 1.873 38 A HA -0.131 3.462 4.320 -1.211 0.000 0.215 38 A C 2.044 179.359 177.584 -0.449 0.000 1.186 38 A CA 1.341 52.942 52.037 -0.726 0.000 0.616 38 A CB -0.398 18.442 19.000 -0.266 0.000 0.823 38 A HN 0.624 nan 8.150 nan 0.000 0.442 39 E N -0.223 119.835 120.200 -0.236 0.000 2.058 39 E HA -0.152 3.471 4.350 -1.211 0.000 0.194 39 E C 2.152 178.656 176.600 -0.159 0.000 0.997 39 E CA 1.123 57.427 56.400 -0.159 0.000 0.801 39 E CB -0.253 29.388 29.700 -0.098 0.000 0.746 39 E HN 0.541 nan 8.360 nan 0.000 0.450 40 A N 0.987 123.712 122.820 -0.158 0.000 1.933 40 A HA -0.091 3.502 4.320 -1.211 0.000 0.218 40 A C 2.352 179.847 177.584 -0.147 0.000 1.175 40 A CA 1.748 53.711 52.037 -0.122 0.000 0.628 40 A CB -0.693 18.254 19.000 -0.089 0.000 0.814 40 A HN 0.410 nan 8.150 nan 0.000 0.444 41 A N -0.618 122.052 122.820 -0.250 0.000 1.898 41 A HA 0.025 3.619 4.320 -1.211 0.000 0.216 41 A C 2.231 179.711 177.584 -0.173 0.000 1.181 41 A CA 1.740 53.636 52.037 -0.235 0.000 0.620 41 A CB -0.879 17.840 19.000 -0.468 0.000 0.819 41 A HN 0.363 nan 8.150 nan 0.000 0.442 42 V N -0.553 119.234 119.914 -0.212 0.000 2.307 42 V HA -0.201 3.192 4.120 -1.211 0.000 0.245 42 V C 2.793 178.836 176.094 -0.084 0.000 1.045 42 V CA 2.244 64.470 62.300 -0.124 0.000 1.024 42 V CB -0.747 31.002 31.823 -0.123 0.000 0.651 42 V HN 0.647 nan 8.190 nan 0.000 0.449 43 S N -0.203 115.443 115.700 -0.089 0.000 2.374 43 S HA -0.224 3.519 4.470 -1.211 0.000 0.227 43 S C 1.948 176.513 174.600 -0.059 0.000 1.037 43 S CA 2.133 60.294 58.200 -0.065 0.000 1.024 43 S CB -0.366 62.796 63.200 -0.063 0.000 0.861 43 S HN 0.431 nan 8.310 nan 0.000 0.456 44 L N 1.747 122.931 121.223 -0.065 0.000 2.017 44 L HA 0.125 3.738 4.340 -1.211 0.000 0.208 44 L C 2.489 179.318 176.870 -0.068 0.000 1.073 44 L CA 2.179 56.983 54.840 -0.061 0.000 0.745 44 L CB -1.312 40.717 42.059 -0.050 0.000 0.894 44 L HN 0.299 nan 8.230 nan 0.000 0.432 45 A N -0.641 122.149 122.820 -0.051 0.000 1.883 45 A HA -0.245 3.348 4.320 -1.211 0.000 0.217 45 A C 1.992 179.553 177.584 -0.038 0.000 1.186 45 A CA 2.007 54.025 52.037 -0.033 0.000 0.624 45 A CB -0.966 18.034 19.000 0.001 0.000 0.822 45 A HN 0.548 nan 8.150 nan 0.000 0.444 46 D N -0.701 119.678 120.400 -0.035 0.000 2.123 46 D HA -0.165 3.748 4.640 -1.211 0.000 0.196 46 D C 1.901 178.179 176.300 -0.036 0.000 0.992 46 D CA 1.496 55.479 54.000 -0.027 0.000 0.833 46 D CB -0.405 40.380 40.800 -0.025 0.000 0.954 46 D HN 0.738 nan 8.370 nan 0.000 0.455 47 E N 0.345 120.514 120.200 -0.051 0.000 2.058 47 E HA -0.165 3.458 4.350 -1.211 0.000 0.194 47 E C 2.256 178.804 176.600 -0.086 0.000 0.997 47 E CA 0.740 57.107 56.400 -0.055 0.000 0.801 47 E CB -0.127 29.539 29.700 -0.057 0.000 0.746 47 E HN 0.225 nan 8.360 nan 0.000 0.450 48 L N 0.863 121.984 121.223 -0.170 0.000 2.046 48 L HA -0.174 3.440 4.340 -1.211 0.000 0.208 48 L C 2.299 179.080 176.870 -0.149 0.000 1.077 48 L CA 0.877 55.495 54.840 -0.370 0.000 0.747 48 L CB -0.520 41.121 42.059 -0.696 0.000 0.896 48 L HN 0.180 nan 8.230 nan 0.000 0.432 49 N N 0.212 118.882 118.700 -0.052 0.000 2.331 49 N HA -0.161 3.852 4.740 -1.211 0.000 0.180 49 N C 1.733 177.265 175.510 0.037 0.000 1.019 49 N CA 0.861 53.930 53.050 0.032 0.000 0.881 49 N CB -0.038 38.472 38.487 0.038 0.000 0.972 49 N HN 0.359 nan 8.380 nan 0.000 0.435 50 K N 1.311 121.720 120.400 0.015 0.000 2.057 50 K HA -0.169 3.425 4.320 -1.211 0.000 0.206 50 K C 1.814 178.438 176.600 0.039 0.000 1.050 50 K CA 1.232 57.531 56.287 0.020 0.000 0.935 50 K CB 0.061 32.565 32.500 0.007 0.000 0.715 50 K HN -0.092 nan 8.250 nan 0.000 0.439 51 E N 0.659 120.891 120.200 0.054 0.000 2.023 51 E HA -0.118 3.505 4.350 -1.211 0.000 0.196 51 E C -0.170 176.497 176.600 0.111 0.000 1.003 51 E CA 1.464 57.921 56.400 0.096 0.000 0.809 51 E CB 0.235 30.030 29.700 0.158 0.000 0.755 51 E HN 0.169 nan 8.360 nan 0.000 0.449 52 R N -0.018 120.576 120.500 0.156 0.000 2.502 52 R HA 0.371 3.984 4.340 -1.211 0.000 0.298 52 R C -1.036 175.334 176.300 0.116 0.000 1.018 52 R CA -0.462 55.707 56.100 0.114 0.000 0.899 52 R CB 2.058 32.408 30.300 0.084 0.000 1.181 52 R HN -0.052 nan 8.270 nan 0.000 0.444 53 S N 2.979 118.726 115.700 0.078 0.000 2.558 53 S HA -0.040 3.704 4.470 -1.211 0.000 0.293 53 S C 0.599 175.259 174.600 0.101 0.000 1.292 53 S CA 0.160 58.406 58.200 0.076 0.000 1.063 53 S CB 0.061 63.293 63.200 0.054 0.000 0.831 53 S HN 0.730 nan 8.310 nan 0.000 0.499 54 N N 0.475 119.246 118.700 0.119 0.000 2.754 54 N HA -0.150 3.864 4.740 -1.211 0.000 0.248 54 N C 0.594 176.264 175.510 0.267 0.000 1.093 54 N CA 1.287 54.438 53.050 0.168 0.000 0.699 54 N CB -1.841 36.727 38.487 0.135 0.000 1.016 54 N HN 0.881 nan 8.380 nan 0.000 0.552 55 T N -4.238 110.464 114.554 0.247 0.000 3.040 55 T HA 0.611 4.234 4.350 -1.211 0.000 0.266 55 T C 0.397 175.257 174.700 0.266 0.000 1.005 55 T CA 0.414 62.640 62.100 0.210 0.000 0.906 55 T CB 0.855 69.853 68.868 0.217 0.000 1.082 55 T HN 0.496 nan 8.240 nan 0.000 0.531 56 A N 1.210 124.231 122.820 0.335 0.000 2.488 56 A HA 0.789 4.382 4.320 -1.211 0.000 0.298 56 A C -0.718 177.024 177.584 0.263 0.000 1.044 56 A CA -0.730 51.484 52.037 0.295 0.000 0.693 56 A CB 1.808 20.854 19.000 0.076 0.000 1.272 56 A HN 0.979 nan 8.150 nan 0.000 0.402 57 V N 0.097 120.166 119.914 0.258 0.000 3.078 57 V HA 0.936 4.329 4.120 -1.211 0.000 0.311 57 V C -0.068 176.106 176.094 0.133 0.000 1.138 57 V CA -0.527 61.847 62.300 0.123 0.000 1.007 57 V CB 1.161 32.982 31.823 -0.002 0.000 1.045 57 V HN 1.796 nan 8.190 nan 0.000 0.432 58 V N -0.173 119.813 119.914 0.120 0.000 2.713 58 V HA 0.872 4.265 4.120 -1.211 0.000 0.307 58 V C -0.104 176.099 176.094 0.182 0.000 1.052 58 V CA -0.402 62.011 62.300 0.189 0.000 0.967 58 V CB 1.248 33.203 31.823 0.219 0.000 1.019 58 V HN 1.574 nan 8.190 nan 0.000 0.459 59 C N 4.739 124.148 119.300 0.182 0.000 2.522 59 C HA 0.462 4.195 4.460 -1.211 0.000 0.344 59 C C -0.483 174.400 174.990 -0.178 0.000 1.104 59 C CA -0.307 58.748 59.018 0.061 0.000 1.317 59 C CB 0.906 28.711 27.740 0.108 0.000 1.896 59 C HN 1.099 nan 8.230 nan 0.000 0.443 60 Q N 3.294 122.879 119.800 -0.357 0.000 2.267 60 Q HA 0.697 4.310 4.340 -1.211 0.000 0.255 60 Q C -0.503 175.342 176.000 -0.259 0.000 0.923 60 Q CA 0.288 55.648 55.803 -0.738 0.000 0.925 60 Q CB 1.725 30.058 28.738 -0.676 0.000 1.195 60 Q HN 1.050 nan 8.270 nan 0.000 0.417 61 A N 3.667 126.383 122.820 -0.173 0.000 2.582 61 A HA 0.275 3.869 4.320 -1.211 0.000 0.297 61 A C -1.568 176.076 177.584 0.100 0.000 1.059 61 A CA -0.791 51.281 52.037 0.058 0.000 0.705 61 A CB 1.294 20.369 19.000 0.124 0.000 1.279 61 A HN 0.670 nan 8.150 nan 0.000 0.404 62 D N 1.664 122.048 120.400 -0.027 0.000 2.312 62 D HA 0.424 4.337 4.640 -1.211 0.000 0.252 62 D C 0.363 176.571 176.300 -0.154 0.000 1.150 62 D CA -0.060 53.754 54.000 -0.310 0.000 0.870 62 D CB 0.871 41.550 40.800 -0.200 0.000 1.153 62 D HN 0.398 nan 8.370 nan 0.000 0.457 63 L N 2.903 124.026 121.223 -0.168 0.000 2.700 63 L HA 0.130 3.744 4.340 -1.211 0.000 0.234 63 L C 0.730 177.564 176.870 -0.060 0.000 1.156 63 L CA -0.147 54.641 54.840 -0.086 0.000 0.946 63 L CB -0.023 41.991 42.059 -0.075 0.000 1.216 63 L HN 0.274 nan 8.230 nan 0.000 0.493 64 T N 0.646 115.155 114.554 -0.076 0.000 2.946 64 T HA -0.086 3.537 4.350 -1.211 0.000 0.311 64 T C 0.540 175.237 174.700 -0.005 0.000 1.063 64 T CA 0.025 62.112 62.100 -0.021 0.000 1.139 64 T CB 0.418 69.281 68.868 -0.009 0.000 0.994 64 T HN 0.261 nan 8.240 nan 0.000 0.547 65 N N 1.718 120.424 118.700 0.010 0.000 2.454 65 N HA 0.159 4.172 4.740 -1.211 0.000 0.260 65 N C -0.208 175.310 175.510 0.014 0.000 1.218 65 N CA 0.023 53.081 53.050 0.014 0.000 0.904 65 N CB 0.314 38.810 38.487 0.015 0.000 1.065 65 N HN 0.796 nan 8.380 nan 0.000 0.462 66 S N 1.988 117.697 115.700 0.014 0.000 2.636 66 S HA 0.095 3.838 4.470 -1.211 0.000 0.266 66 S C 0.760 175.369 174.600 0.015 0.000 1.147 66 S CA -0.854 57.354 58.200 0.014 0.000 0.815 66 S CB 0.537 63.744 63.200 0.012 0.000 1.119 66 S HN 0.716 nan 8.310 nan 0.000 0.470 67 N N 0.885 119.593 118.700 0.014 0.000 2.272 67 N HA -0.151 3.862 4.740 -1.211 0.000 0.185 67 N C 1.701 177.218 175.510 0.012 0.000 1.014 67 N CA 2.138 55.196 53.050 0.013 0.000 0.870 67 N CB -1.044 37.449 38.487 0.011 0.000 0.975 67 N HN 1.190 nan 8.380 nan 0.000 0.433 68 V N -2.821 117.100 119.914 0.010 0.000 3.506 68 V HA 0.173 3.566 4.120 -1.211 0.000 0.263 68 V C 2.256 178.353 176.094 0.006 0.000 1.203 68 V CA 0.049 62.354 62.300 0.008 0.000 1.133 68 V CB -0.743 31.084 31.823 0.007 0.000 0.802 68 V HN 0.071 nan 8.190 nan 0.000 0.459 69 L N 1.624 122.851 121.223 0.008 0.000 2.043 69 L HA 0.012 3.625 4.340 -1.211 0.000 0.212 69 L C 0.009 176.882 176.870 0.005 0.000 1.075 69 L CA 2.671 57.514 54.840 0.005 0.000 0.752 69 L CB -1.630 40.436 42.059 0.011 0.000 0.891 69 L HN 0.284 nan 8.230 nan 0.000 0.432 70 P HA -0.172 nan 4.420 nan 0.000 0.215 70 P C 1.551 178.845 177.300 -0.010 0.000 1.153 70 P CA 2.105 65.207 63.100 0.005 0.000 0.853 70 P CB -0.213 31.497 31.700 0.015 0.000 0.788 71 A N -0.785 122.031 122.820 -0.005 0.000 1.930 71 A HA -0.155 3.438 4.320 -1.211 0.000 0.217 71 A C 2.338 179.917 177.584 -0.008 0.000 1.175 71 A CA 2.071 54.103 52.037 -0.008 0.000 0.627 71 A CB -1.495 17.502 19.000 -0.005 0.000 0.815 71 A HN 0.123 nan 8.150 nan 0.000 0.443 72 S N -0.756 114.940 115.700 -0.007 0.000 2.356 72 S HA -0.199 3.544 4.470 -1.211 0.000 0.223 72 S C 1.961 176.553 174.600 -0.013 0.000 1.032 72 S CA 1.458 59.654 58.200 -0.006 0.000 1.005 72 S CB -0.713 62.482 63.200 -0.008 0.000 0.867 72 S HN 0.721 nan 8.310 nan 0.000 0.449 73 C N 1.439 120.725 119.300 -0.024 0.000 2.429 73 C HA -0.051 3.682 4.460 -1.211 0.000 0.277 73 C C 2.731 177.711 174.990 -0.016 0.000 1.262 73 C CA 0.754 59.752 59.018 -0.034 0.000 1.733 73 C CB -1.196 26.518 27.740 -0.044 0.000 2.010 73 C HN 0.706 nan 8.230 nan 0.000 0.483 74 E N 1.102 121.290 120.200 -0.019 0.000 2.085 74 E HA -0.287 3.336 4.350 -1.211 0.000 0.194 74 E C 2.003 178.604 176.600 0.002 0.000 0.994 74 E CA 1.716 58.105 56.400 -0.017 0.000 0.801 74 E CB -0.143 29.538 29.700 -0.031 0.000 0.743 74 E HN 0.598 nan 8.360 nan 0.000 0.453 75 E N 0.651 120.853 120.200 0.004 0.000 2.150 75 E HA -0.148 3.475 4.350 -1.211 0.000 0.193 75 E C 1.850 178.472 176.600 0.037 0.000 0.985 75 E CA 1.215 57.624 56.400 0.016 0.000 0.814 75 E CB -0.247 29.459 29.700 0.010 0.000 0.752 75 E HN 0.449 nan 8.360 nan 0.000 0.466 76 I N 0.332 120.924 120.570 0.036 0.000 2.179 76 I HA -0.242 3.201 4.170 -1.211 0.000 0.242 76 I C 1.935 178.109 176.117 0.095 0.000 1.088 76 I CA 0.634 61.968 61.300 0.056 0.000 1.357 76 I CB -0.292 37.716 38.000 0.015 0.000 1.051 76 I HN 0.177 nan 8.210 nan 0.000 0.409 77 I N 0.859 121.494 120.570 0.108 0.000 2.179 77 I HA -0.266 3.177 4.170 -1.211 0.000 0.242 77 I C 2.200 178.475 176.117 0.263 0.000 1.088 77 I CA 1.564 62.982 61.300 0.197 0.000 1.357 77 I CB -1.707 36.407 38.000 0.192 0.000 1.051 77 I HN 0.313 nan 8.210 nan 0.000 0.409 78 N N 1.200 119.991 118.700 0.152 0.000 2.137 78 N HA -0.175 3.838 4.740 -1.211 0.000 0.190 78 N C 2.087 177.685 175.510 0.146 0.000 1.017 78 N CA 1.807 54.937 53.050 0.134 0.000 0.859 78 N CB -0.397 38.114 38.487 0.038 0.000 1.002 78 N HN 0.502 nan 8.380 nan 0.000 0.428 79 S N -0.552 115.207 115.700 0.099 0.000 2.382 79 S HA -0.133 3.610 4.470 -1.211 0.000 0.228 79 S C 2.460 177.067 174.600 0.011 0.000 1.027 79 S CA 1.041 59.267 58.200 0.043 0.000 0.991 79 S CB -0.943 62.280 63.200 0.039 0.000 0.823 79 S HN 0.477 nan 8.310 nan 0.000 0.469 80 C N 0.554 119.903 119.300 0.081 0.000 2.446 80 C HA 0.116 3.849 4.460 -1.211 0.000 0.277 80 C C 2.314 177.281 174.990 -0.038 0.000 1.275 80 C CA 0.655 59.706 59.018 0.055 0.000 1.727 80 C CB -1.873 25.922 27.740 0.091 0.000 2.010 80 C HN 0.617 nan 8.230 nan 0.000 0.486 81 F N 1.087 121.055 119.950 0.031 0.000 2.134 81 F HA -0.059 3.742 4.527 -1.211 0.000 0.299 81 F C 2.675 178.457 175.800 -0.029 0.000 1.097 81 F CA 1.848 59.855 58.000 0.012 0.000 1.264 81 F CB -0.496 38.497 39.000 -0.011 0.000 1.001 81 F HN 0.151 nan 8.300 nan 0.000 0.479 82 R N -0.171 120.389 120.500 0.101 0.000 2.075 82 R HA -0.100 3.513 4.340 -1.211 0.000 0.232 82 R C 2.405 178.637 176.300 -0.113 0.000 1.126 82 R CA 1.203 57.305 56.100 0.003 0.000 0.963 82 R CB -0.676 29.617 30.300 -0.011 0.000 0.858 82 R HN 0.282 nan 8.270 nan 0.000 0.435 83 A N -0.199 122.445 122.820 -0.295 0.000 1.897 83 A HA -0.036 3.557 4.320 -1.211 0.000 0.215 83 A C 1.478 178.728 177.584 -0.558 0.000 1.181 83 A CA 1.043 52.691 52.037 -0.648 0.000 0.620 83 A CB -0.091 18.119 19.000 -1.317 0.000 0.821 83 A HN 0.321 nan 8.150 nan 0.000 0.443 84 F N -2.565 117.381 119.950 -0.007 0.000 2.817 84 F HA 0.378 4.179 4.527 -1.209 0.000 0.333 84 F C 1.663 177.432 175.800 -0.052 0.000 1.085 84 F CA 0.297 58.278 58.000 -0.032 0.000 1.170 84 F CB 0.841 39.810 39.000 -0.052 0.000 1.066 84 F HN 0.358 nan 8.300 nan 0.000 0.564 85 G N 2.200 111.056 108.800 0.094 0.000 2.162 85 G HA2 -0.295 2.938 3.960 -1.211 0.000 0.260 85 G HA3 -0.295 2.938 3.960 -1.211 0.000 0.260 85 G C 0.134 175.059 174.900 0.041 0.000 0.976 85 G CA 0.416 45.578 45.100 0.104 0.000 0.655 85 G HN 0.541 nan 8.290 nan 0.000 0.533 86 R N -2.430 117.901 120.500 -0.282 0.000 2.728 86 R HA 0.637 4.250 4.340 -1.211 0.000 0.274 86 R C -1.519 174.256 176.300 -0.876 0.000 1.032 86 R CA -0.457 55.336 56.100 -0.512 0.000 0.866 86 R CB 0.788 31.000 30.300 -0.147 0.000 1.263 86 R HN 0.745 nan 8.270 nan 0.000 0.475 87 C N 1.941 120.744 119.300 -0.828 0.000 2.679 87 C HA 0.410 4.143 4.460 -1.211 0.000 0.354 87 C C -0.052 174.920 174.990 -0.030 0.000 1.067 87 C CA -0.396 58.386 59.018 -0.393 0.000 1.317 87 C CB 0.675 28.155 27.740 -0.435 0.000 1.843 87 C HN 0.962 nan 8.230 nan 0.000 0.459 88 D N 2.191 122.676 120.400 0.140 0.000 2.338 88 D HA 0.135 4.048 4.640 -1.211 0.000 0.208 88 D C 0.180 176.715 176.300 0.392 0.000 0.997 88 D CA 0.914 55.064 54.000 0.251 0.000 0.880 88 D CB 1.001 41.924 40.800 0.206 0.000 0.980 88 D HN 0.384 nan 8.370 nan 0.000 0.509 89 V N 1.650 121.742 119.914 0.296 0.000 2.760 89 V HA 0.312 3.705 4.120 -1.211 0.000 0.309 89 V C -1.156 174.913 176.094 -0.042 0.000 1.077 89 V CA -0.897 61.426 62.300 0.039 0.000 0.910 89 V CB 2.951 34.694 31.823 -0.135 0.000 1.008 89 V HN -0.044 nan 8.190 nan 0.000 0.424 90 L N 5.942 126.981 121.223 -0.307 0.000 2.356 90 L HA 0.802 4.415 4.340 -1.211 0.000 0.277 90 L C -0.931 175.802 176.870 -0.229 0.000 0.996 90 L CA -0.115 54.563 54.840 -0.269 0.000 0.822 90 L CB 1.931 43.721 42.059 -0.448 0.000 1.256 90 L HN 0.426 nan 8.230 nan 0.000 0.413 91 V N 5.058 124.887 119.914 -0.141 0.000 2.357 91 V HA 0.453 3.846 4.120 -1.211 0.000 0.284 91 V C -0.261 175.783 176.094 -0.084 0.000 1.018 91 V CA -0.707 61.524 62.300 -0.115 0.000 0.841 91 V CB 1.307 33.074 31.823 -0.092 0.000 0.991 91 V HN 0.719 nan 8.190 nan 0.000 0.437 92 N N 4.030 122.678 118.700 -0.085 0.000 2.555 92 N HA 0.128 4.141 4.740 -1.211 0.000 0.244 92 N C 0.651 176.141 175.510 -0.034 0.000 1.114 92 N CA 0.106 53.119 53.050 -0.062 0.000 0.963 92 N CB 0.958 39.406 38.487 -0.065 0.000 1.276 92 N HN 0.791 nan 8.380 nan 0.000 0.510 93 N N 1.362 120.055 118.700 -0.012 0.000 2.516 93 N HA 0.069 4.083 4.740 -1.211 0.000 0.197 93 N C 0.200 175.736 175.510 0.043 0.000 1.064 93 N CA -0.159 52.898 53.050 0.012 0.000 0.866 93 N CB 0.282 38.779 38.487 0.017 0.000 1.255 93 N HN 0.381 nan 8.380 nan 0.000 0.447 94 A N 0.292 123.151 122.820 0.065 0.000 2.540 94 A HA 0.403 3.996 4.320 -1.211 0.000 0.239 94 A C -0.036 177.604 177.584 0.093 0.000 1.061 94 A CA 0.407 52.508 52.037 0.107 0.000 0.758 94 A CB -0.094 18.999 19.000 0.154 0.000 0.991 94 A HN 0.279 nan 8.150 nan 0.000 0.502 95 S N 1.026 116.801 115.700 0.125 0.000 2.592 95 S HA 0.579 4.322 4.470 -1.211 0.000 0.275 95 S C -0.481 174.241 174.600 0.203 0.000 1.169 95 S CA 0.055 58.348 58.200 0.155 0.000 0.958 95 S CB 0.815 64.114 63.200 0.165 0.000 1.095 95 S HN 1.949 nan 8.310 nan 0.000 0.471 96 A N 3.623 126.568 122.820 0.209 0.000 2.354 96 A HA 0.805 4.398 4.320 -1.211 0.000 0.269 96 A C -0.755 176.991 177.584 0.269 0.000 1.109 96 A CA -0.340 51.837 52.037 0.233 0.000 0.800 96 A CB 0.126 19.238 19.000 0.186 0.000 1.045 96 A HN 1.305 nan 8.150 nan 0.000 0.489 97 F N 3.569 123.551 119.950 0.053 0.000 2.915 97 F HA 0.570 4.372 4.527 -1.208 0.000 0.350 97 F C -1.464 174.409 175.800 0.121 0.000 1.248 97 F CA -0.506 57.460 58.000 -0.056 0.000 1.084 97 F CB 1.083 39.975 39.000 -0.180 0.000 1.391 97 F HN 0.764 nan 8.300 nan 0.000 0.548 98 Y N 3.959 124.029 120.300 -0.383 0.000 2.662 98 Y HA 0.686 4.510 4.550 -1.211 0.000 0.334 98 Y C -3.274 172.077 175.900 -0.915 0.000 1.185 98 Y CA -2.931 54.868 58.100 -0.501 0.000 1.074 98 Y CB 0.457 38.774 38.460 -0.238 0.000 1.330 98 Y HN 0.241 nan 8.280 nan 0.000 0.458 99 P HA 0.222 nan 4.420 nan 0.000 0.271 99 P C -0.354 176.696 177.300 -0.417 0.000 1.218 99 P CA -0.057 62.325 63.100 -1.196 0.000 0.780 99 P CB 1.178 32.392 31.700 -0.810 0.000 0.901 100 T N -0.976 113.371 114.554 -0.345 0.000 3.317 100 T HA 0.424 4.047 4.350 -1.211 0.000 0.361 100 T C -2.723 171.917 174.700 -0.099 0.000 1.499 100 T CA -2.229 59.794 62.100 -0.128 0.000 1.529 100 T CB -0.132 68.694 68.868 -0.070 0.000 0.997 100 T HN 0.100 nan 8.240 nan 0.000 0.624 101 P HA 0.247 nan 4.420 nan 0.000 0.268 101 P C 0.908 178.192 177.300 -0.026 0.000 1.205 101 P CA -0.544 62.526 63.100 -0.051 0.000 0.771 101 P CB 0.861 32.536 31.700 -0.043 0.000 0.858 102 L N 1.465 122.681 121.223 -0.011 0.000 2.240 102 L HA -0.006 3.607 4.340 -1.211 0.000 0.211 102 L C 1.196 178.064 176.870 -0.004 0.000 1.106 102 L CA 0.777 55.615 54.840 -0.004 0.000 0.793 102 L CB -0.309 41.752 42.059 0.003 0.000 0.927 102 L HN 0.272 nan 8.230 nan 0.000 0.446 114 K N 2.599 122.960 120.400 -0.066 0.000 2.448 114 K HA 0.375 3.969 4.320 -1.211 0.000 0.278 114 K C 0.953 177.543 176.600 -0.017 0.000 1.009 114 K CA 0.569 56.829 56.287 -0.045 0.000 0.995 114 K CB 0.668 33.126 32.500 -0.071 0.000 0.917 114 K HN 0.327 nan 8.250 nan 0.000 0.481 115 T N -0.839 113.714 114.554 -0.001 0.000 2.899 115 T HA 0.013 3.636 4.350 -1.211 0.000 0.295 115 T C 1.233 175.945 174.700 0.021 0.000 1.033 115 T CA -0.880 61.224 62.100 0.006 0.000 1.084 115 T CB 1.381 70.254 68.868 0.007 0.000 0.979 115 T HN 0.310 nan 8.240 nan 0.000 0.532 116 V N 1.869 121.794 119.914 0.018 0.000 2.490 116 V HA -0.145 3.248 4.120 -1.211 0.000 0.250 116 V C 2.749 178.861 176.094 0.030 0.000 1.061 116 V CA 2.370 64.686 62.300 0.026 0.000 1.064 116 V CB -0.967 30.864 31.823 0.014 0.000 0.670 116 V HN 1.019 nan 8.190 nan 0.000 0.461 117 E N -0.767 119.447 120.200 0.023 0.000 2.150 117 E HA -0.232 3.391 4.350 -1.211 0.000 0.193 117 E C 2.170 178.790 176.600 0.034 0.000 0.985 117 E CA 1.793 58.207 56.400 0.022 0.000 0.814 117 E CB -0.994 28.715 29.700 0.015 0.000 0.752 117 E HN 0.582 nan 8.360 nan 0.000 0.466 118 T N 0.349 114.928 114.554 0.042 0.000 2.857 118 T HA -0.107 3.516 4.350 -1.211 0.000 0.266 118 T C 1.913 176.673 174.700 0.101 0.000 1.048 118 T CA 1.499 63.635 62.100 0.060 0.000 1.139 118 T CB -0.021 68.877 68.868 0.050 0.000 0.874 118 T HN 0.232 nan 8.240 nan 0.000 0.455 119 Q N 0.122 119.993 119.800 0.119 0.000 2.079 119 Q HA -0.038 3.575 4.340 -1.211 0.000 0.200 119 Q C 2.500 178.554 176.000 0.090 0.000 0.974 119 Q CA 1.440 57.358 55.803 0.192 0.000 0.840 119 Q CB -0.263 28.597 28.738 0.203 0.000 0.898 119 Q HN 0.378 nan 8.270 nan 0.000 0.430 120 V N 1.234 121.179 119.914 0.052 0.000 2.255 120 V HA -0.332 3.061 4.120 -1.211 0.000 0.247 120 V C 2.329 178.439 176.094 0.026 0.000 1.051 120 V CA 1.990 64.304 62.300 0.023 0.000 1.018 120 V CB -1.076 30.755 31.823 0.013 0.000 0.641 120 V HN 0.438 nan 8.190 nan 0.000 0.445 121 A N -0.578 122.264 122.820 0.038 0.000 1.883 121 A HA -0.279 3.314 4.320 -1.211 0.000 0.217 121 A C 2.177 179.787 177.584 0.044 0.000 1.186 121 A CA 2.212 54.270 52.037 0.035 0.000 0.624 121 A CB -0.470 18.552 19.000 0.038 0.000 0.822 121 A HN 0.671 nan 8.150 nan 0.000 0.444 122 E N -0.425 119.821 120.200 0.076 0.000 2.033 122 E HA -0.053 3.570 4.350 -1.211 0.000 0.189 122 E C 2.059 178.694 176.600 0.057 0.000 0.979 122 E CA 1.053 57.512 56.400 0.097 0.000 0.802 122 E CB -0.261 29.563 29.700 0.207 0.000 0.763 122 E HN 0.604 nan 8.360 nan 0.000 0.449 123 L N 0.899 122.126 121.223 0.008 0.000 2.056 123 L HA -0.159 3.454 4.340 -1.211 0.000 0.207 123 L C 2.373 179.242 176.870 -0.002 0.000 1.078 123 L CA 0.603 55.425 54.840 -0.030 0.000 0.749 123 L CB -0.300 41.686 42.059 -0.121 0.000 0.901 123 L HN 0.187 nan 8.230 nan 0.000 0.433 124 I N -0.007 120.560 120.570 -0.005 0.000 2.406 124 I HA -0.073 3.370 4.170 -1.211 0.000 0.249 124 I C 2.658 178.775 176.117 -0.000 0.000 1.122 124 I CA 1.392 62.685 61.300 -0.011 0.000 1.431 124 I CB -1.964 36.026 38.000 -0.016 0.000 1.087 124 I HN 0.206 nan 8.210 nan 0.000 0.424 125 G N 1.525 110.331 108.800 0.011 0.000 2.480 125 G HA2 -0.305 2.928 3.960 -1.211 0.000 0.216 125 G HA3 -0.305 2.928 3.960 -1.211 0.000 0.216 125 G C 1.758 176.666 174.900 0.015 0.000 1.200 125 G CA 2.082 47.191 45.100 0.015 0.000 0.782 125 G HN 0.462 nan 8.290 nan 0.000 0.554 126 T N -0.779 113.788 114.554 0.022 0.000 2.737 126 T HA -0.096 3.527 4.350 -1.211 0.000 0.265 126 T C 2.058 176.773 174.700 0.025 0.000 1.038 126 T CA 1.461 63.578 62.100 0.027 0.000 1.144 126 T CB -0.331 68.575 68.868 0.063 0.000 0.866 126 T HN 0.222 nan 8.240 nan 0.000 0.434 127 N N 1.353 120.067 118.700 0.024 0.000 2.457 127 N HA 0.247 4.260 4.740 -1.211 0.000 0.180 127 N C 1.629 177.129 175.510 -0.015 0.000 1.050 127 N CA 1.100 54.150 53.050 -0.001 0.000 0.906 127 N CB 0.145 38.609 38.487 -0.038 0.000 0.968 127 N HN 0.678 nan 8.380 nan 0.000 0.445 128 A N 0.063 122.881 122.820 -0.002 0.000 1.786 128 A HA 0.295 3.889 4.320 -1.211 0.000 0.208 128 A C 1.880 179.495 177.584 0.051 0.000 1.787 128 A CA -0.212 51.829 52.037 0.006 0.000 1.125 128 A CB -0.164 18.824 19.000 -0.021 0.000 1.082 128 A HN -0.009 nan 8.150 nan 0.000 0.534 129 I N 0.869 121.466 120.570 0.046 0.000 2.202 129 I HA -0.168 3.275 4.170 -1.211 0.000 0.242 129 I C 2.921 179.125 176.117 0.145 0.000 1.091 129 I CA 1.208 62.570 61.300 0.102 0.000 1.368 129 I CB -0.302 37.732 38.000 0.056 0.000 1.058 129 I HN 0.358 nan 8.210 nan 0.000 0.410 130 A N 1.415 124.273 122.820 0.063 0.000 1.865 130 A HA -0.132 3.461 4.320 -1.211 0.000 0.217 130 A C 0.107 177.699 177.584 0.014 0.000 1.191 130 A CA 1.845 53.895 52.037 0.021 0.000 0.623 130 A CB -2.002 16.982 19.000 -0.027 0.000 0.826 130 A HN 0.250 nan 8.150 nan 0.000 0.444 131 P HA -0.196 nan 4.420 nan 0.000 0.216 131 P C 1.478 178.804 177.300 0.043 0.000 1.153 131 P CA 1.371 64.476 63.100 0.009 0.000 0.858 131 P CB -0.167 31.541 31.700 0.013 0.000 0.789 132 F N -0.000 119.929 119.950 -0.035 0.000 2.113 132 F HA -0.137 3.662 4.527 -1.213 0.000 0.297 132 F C 1.911 177.702 175.800 -0.015 0.000 1.103 132 F CA 1.446 59.431 58.000 -0.024 0.000 1.248 132 F CB -0.964 38.024 39.000 -0.019 0.000 0.999 132 F HN -0.257 nan 8.300 nan 0.000 0.475 133 L N -0.054 121.065 121.223 -0.173 0.000 2.056 133 L HA -0.209 3.404 4.340 -1.211 0.000 0.207 133 L C 2.516 179.265 176.870 -0.202 0.000 1.078 133 L CA 1.124 55.807 54.840 -0.262 0.000 0.749 133 L CB -0.806 41.230 42.059 -0.039 0.000 0.901 133 L HN 0.239 nan 8.230 nan 0.000 0.433 134 L N -0.813 120.342 121.223 -0.114 0.000 2.046 134 L HA -0.215 3.398 4.340 -1.211 0.000 0.208 134 L C 2.647 179.492 176.870 -0.041 0.000 1.077 134 L CA 1.538 56.340 54.840 -0.064 0.000 0.747 134 L CB -0.889 41.133 42.059 -0.061 0.000 0.896 134 L HN 0.257 nan 8.230 nan 0.000 0.432 135 T N -0.411 114.081 114.554 -0.103 0.000 2.684 135 T HA -0.246 3.377 4.350 -1.211 0.000 0.267 135 T C 1.946 176.596 174.700 -0.084 0.000 1.036 135 T CA 1.552 63.601 62.100 -0.085 0.000 1.148 135 T CB -0.207 68.598 68.868 -0.106 0.000 0.863 135 T HN 0.213 nan 8.240 nan 0.000 0.436 136 M N 0.925 120.364 119.600 -0.268 0.000 2.073 136 M HA -0.142 3.611 4.480 -1.211 0.000 0.258 136 M C 2.715 178.932 176.300 -0.138 0.000 1.070 136 M CA 1.521 56.662 55.300 -0.265 0.000 1.103 136 M CB -0.489 31.860 32.600 -0.418 0.000 1.321 136 M HN 0.172 nan 8.290 nan 0.000 0.405 137 S N 0.060 115.700 115.700 -0.100 0.000 2.368 137 S HA -0.139 3.604 4.470 -1.211 0.000 0.225 137 S C 1.580 176.181 174.600 0.002 0.000 1.030 137 S CA 1.187 59.355 58.200 -0.054 0.000 0.999 137 S CB -0.452 62.730 63.200 -0.030 0.000 0.844 137 S HN 0.433 nan 8.310 nan 0.000 0.459 138 F N 2.434 122.347 119.950 -0.062 0.000 2.095 138 F HA -0.163 3.639 4.527 -1.208 0.000 0.298 138 F C 2.285 178.061 175.800 -0.040 0.000 1.104 138 F CA 1.344 59.344 58.000 -0.001 0.000 1.232 138 F CB -0.604 38.389 39.000 -0.012 0.000 0.987 138 F HN 0.184 nan 8.300 nan 0.000 0.475 139 A N 0.068 122.927 122.820 0.066 0.000 1.897 139 A HA -0.160 3.433 4.320 -1.211 0.000 0.215 139 A C 2.099 179.529 177.584 -0.258 0.000 1.181 139 A CA 1.378 53.347 52.037 -0.113 0.000 0.620 139 A CB -0.732 18.207 19.000 -0.102 0.000 0.821 139 A HN 0.544 nan 8.150 nan 0.000 0.443 140 Q N -0.311 119.366 119.800 -0.205 0.000 2.135 140 Q HA -0.147 3.466 4.340 -1.211 0.000 0.204 140 Q C 1.837 177.694 176.000 -0.238 0.000 0.981 140 Q CA 0.981 56.659 55.803 -0.209 0.000 0.856 140 Q CB -0.391 28.249 28.738 -0.163 0.000 0.902 140 Q HN 0.490 nan 8.270 nan 0.000 0.425 141 R N 0.574 120.907 120.500 -0.278 0.000 2.280 141 R HA 0.030 3.643 4.340 -1.211 0.000 0.207 141 R C 0.862 176.992 176.300 -0.283 0.000 1.043 141 R CA 0.537 56.411 56.100 -0.376 0.000 1.006 141 R CB 0.203 30.179 30.300 -0.540 0.000 0.885 141 R HN 0.405 nan 8.270 nan 0.000 0.467 154 L N 1.515 122.813 121.223 0.126 0.000 2.305 154 L HA 0.703 4.316 4.340 -1.211 0.000 0.281 154 L C 0.493 177.458 176.870 0.159 0.000 1.085 154 L CA -0.369 54.600 54.840 0.214 0.000 0.813 154 L CB 1.290 43.513 42.059 0.272 0.000 1.157 154 L HN 0.603 nan 8.230 nan 0.000 0.436 155 S N 3.320 119.086 115.700 0.110 0.000 2.565 155 S HA 0.713 4.456 4.470 -1.211 0.000 0.269 155 S C -1.060 173.392 174.600 -0.247 0.000 1.153 155 S CA -0.907 57.266 58.200 -0.046 0.000 0.835 155 S CB 1.645 64.817 63.200 -0.046 0.000 1.122 155 S HN 0.420 nan 8.310 nan 0.000 0.462 156 I N 1.746 122.157 120.570 -0.265 0.000 2.465 156 I HA 0.570 4.013 4.170 -1.211 0.000 0.291 156 I C -1.112 174.893 176.117 -0.186 0.000 1.014 156 I CA -1.133 59.974 61.300 -0.322 0.000 1.093 156 I CB 2.127 39.917 38.000 -0.351 0.000 1.267 156 I HN 0.497 nan 8.210 nan 0.000 0.431 157 V N 5.431 125.243 119.914 -0.169 0.000 2.444 157 V HA 0.391 3.784 4.120 -1.211 0.000 0.294 157 V C -0.373 175.663 176.094 -0.097 0.000 1.022 157 V CA -0.801 61.433 62.300 -0.111 0.000 0.850 157 V CB 1.691 33.458 31.823 -0.093 0.000 0.992 157 V HN 0.628 nan 8.190 nan 0.000 0.426 158 N N 4.307 122.963 118.700 -0.074 0.000 2.421 158 N HA 0.420 4.433 4.740 -1.211 0.000 0.285 158 N C -0.808 174.674 175.510 -0.046 0.000 1.027 158 N CA -0.602 52.412 53.050 -0.060 0.000 0.918 158 N CB 2.138 40.593 38.487 -0.053 0.000 1.152 158 N HN 0.417 nan 8.380 nan 0.000 0.485 159 L N 2.556 123.755 121.223 -0.039 0.000 2.325 159 L HA 0.214 3.827 4.340 -1.211 0.000 0.284 159 L C 0.680 177.530 176.870 -0.034 0.000 1.089 159 L CA 0.014 54.835 54.840 -0.031 0.000 0.836 159 L CB -0.429 41.617 42.059 -0.022 0.000 1.184 159 L HN 0.557 nan 8.230 nan 0.000 0.444 160 C N 2.563 121.838 119.300 -0.041 0.000 2.123 160 C HA 0.552 4.285 4.460 -1.211 0.000 0.304 160 C C 0.411 175.372 174.990 -0.048 0.000 2.981 160 C CA -0.479 58.504 59.018 -0.058 0.000 1.895 160 C CB 1.672 29.372 27.740 -0.067 0.000 2.561 160 C HN 0.776 nan 8.230 nan 0.000 0.336 161 D N -1.310 119.054 120.400 -0.061 0.000 2.861 161 D HA 0.386 4.299 4.640 -1.211 0.000 0.216 161 D C 0.103 176.376 176.300 -0.045 0.000 1.323 161 D CA -0.137 53.842 54.000 -0.035 0.000 0.917 161 D CB 1.609 42.417 40.800 0.013 0.000 1.582 161 D HN 0.529 nan 8.370 nan 0.000 0.576 162 A N 3.777 126.579 122.820 -0.029 0.000 2.067 162 A HA -0.067 3.526 4.320 -1.211 0.000 0.219 162 A C 1.533 179.114 177.584 -0.004 0.000 1.158 162 A CA 0.881 52.906 52.037 -0.021 0.000 0.661 162 A CB -0.154 18.839 19.000 -0.011 0.000 0.801 162 A HN 0.557 nan 8.150 nan 0.000 0.452 163 M N -0.547 119.060 119.600 0.011 0.000 2.493 163 M HA 0.156 3.909 4.480 -1.211 0.000 0.244 163 M C 1.497 177.832 176.300 0.059 0.000 1.182 163 M CA 0.128 55.455 55.300 0.046 0.000 0.981 163 M CB -0.382 32.256 32.600 0.063 0.000 1.551 163 M HN 0.208 nan 8.290 nan 0.000 0.476 164 V N 1.188 121.106 119.914 0.007 0.000 2.720 164 V HA -0.200 3.193 4.120 -1.211 0.000 0.256 164 V C 1.224 177.395 176.094 0.128 0.000 1.082 164 V CA 1.816 64.107 62.300 -0.014 0.000 1.101 164 V CB -0.157 31.492 31.823 -0.289 0.000 0.693 164 V HN 0.368 nan 8.190 nan 0.000 0.479 165 D N -0.716 119.745 120.400 0.101 0.000 2.360 165 D HA 0.084 3.998 4.640 -1.211 0.000 0.210 165 D C 0.763 177.132 176.300 0.115 0.000 1.047 165 D CA 0.288 54.373 54.000 0.142 0.000 0.854 165 D CB 0.361 41.222 40.800 0.103 0.000 0.936 165 D HN 0.509 nan 8.370 nan 0.000 0.514 166 Q N 1.179 121.044 119.800 0.109 0.000 3.075 166 Q HA 0.219 3.832 4.340 -1.211 0.000 0.318 166 Q C -2.444 173.632 176.000 0.127 0.000 0.907 166 Q CA -1.333 54.534 55.803 0.107 0.000 0.882 166 Q CB 2.077 30.871 28.738 0.094 0.000 1.386 166 Q HN 0.065 nan 8.270 nan 0.000 0.408 167 P HA 0.045 nan 4.420 nan 0.000 0.272 167 P C -0.204 177.194 177.300 0.162 0.000 1.230 167 P CA -0.361 62.840 63.100 0.168 0.000 0.788 167 P CB 0.964 32.781 31.700 0.195 0.000 0.949 168 C N 2.728 122.107 119.300 0.131 0.000 2.653 168 C HA 0.144 3.877 4.460 -1.211 0.000 0.421 168 C C 1.255 176.403 174.990 0.263 0.000 1.334 168 C CA -0.205 58.888 59.018 0.126 0.000 1.885 168 C CB -1.084 26.553 27.740 -0.171 0.000 2.645 168 C HN 0.616 nan 8.230 nan 0.000 0.601 169 M N 4.291 124.041 119.600 0.250 0.000 2.255 169 M HA 0.296 4.049 4.480 -1.211 0.000 0.356 169 M C 0.985 177.464 176.300 0.297 0.000 1.338 169 M CA 1.355 56.793 55.300 0.231 0.000 0.962 169 M CB -0.428 32.276 32.600 0.174 0.000 1.877 169 M HN 1.181 nan 8.290 nan 0.000 0.463 170 A N 4.112 127.043 122.820 0.184 0.000 2.945 170 A HA -0.219 3.374 4.320 -1.211 0.000 0.251 170 A C 0.193 177.746 177.584 -0.051 0.000 1.355 170 A CA 1.240 53.312 52.037 0.059 0.000 0.905 170 A CB -2.694 16.298 19.000 -0.013 0.000 1.104 170 A HN 0.805 nan 8.150 nan 0.000 0.733 171 F N 0.810 120.777 119.950 0.029 0.000 2.923 171 F HA 0.247 4.049 4.527 -1.209 0.000 0.314 171 F C 1.821 177.679 175.800 0.096 0.000 1.196 171 F CA 0.587 58.609 58.000 0.037 0.000 1.320 171 F CB 0.322 39.356 39.000 0.058 0.000 0.953 171 F HN 0.418 nan 8.300 nan 0.000 0.505 172 S N -0.617 115.167 115.700 0.140 0.000 2.355 172 S HA -0.174 3.569 4.470 -1.211 0.000 0.222 172 S C 1.983 176.632 174.600 0.081 0.000 1.031 172 S CA 1.002 59.266 58.200 0.107 0.000 0.993 172 S CB -0.509 62.723 63.200 0.053 0.000 0.859 172 S HN 0.476 nan 8.310 nan 0.000 0.453 173 L N -0.152 121.096 121.223 0.042 0.000 2.017 173 L HA -0.065 3.548 4.340 -1.211 0.000 0.208 173 L C 2.679 179.573 176.870 0.040 0.000 1.073 173 L CA 1.956 56.804 54.840 0.015 0.000 0.745 173 L CB -0.741 41.303 42.059 -0.025 0.000 0.894 173 L HN 0.373 nan 8.230 nan 0.000 0.432 174 Y N 0.921 121.216 120.300 -0.007 0.000 2.114 174 Y HA -0.351 3.471 4.550 -1.213 0.000 0.282 174 Y C 2.522 178.496 175.900 0.124 0.000 1.165 174 Y CA 2.170 60.312 58.100 0.070 0.000 1.148 174 Y CB -0.515 38.069 38.460 0.208 0.000 0.972 174 Y HN 0.217 nan 8.280 nan 0.000 0.504 175 N N -0.173 118.561 118.700 0.056 0.000 2.166 175 N HA -0.205 3.808 4.740 -1.211 0.000 0.186 175 N C 1.845 177.379 175.510 0.040 0.000 1.019 175 N CA 1.636 54.700 53.050 0.023 0.000 0.856 175 N CB -0.180 38.436 38.487 0.214 0.000 0.993 175 N HN 0.479 nan 8.380 nan 0.000 0.426 176 M N 0.129 119.741 119.600 0.020 0.000 2.117 176 M HA -0.084 3.669 4.480 -1.211 0.000 0.262 176 M C 2.330 178.618 176.300 -0.021 0.000 1.065 176 M CA 1.679 56.983 55.300 0.005 0.000 1.114 176 M CB -0.501 32.090 32.600 -0.015 0.000 1.361 176 M HN 0.195 nan 8.290 nan 0.000 0.408 177 G N 0.370 109.117 108.800 -0.089 0.000 2.440 177 G HA2 -0.201 3.032 3.960 -1.211 0.000 0.218 177 G HA3 -0.201 3.032 3.960 -1.211 0.000 0.218 177 G C 1.685 176.498 174.900 -0.145 0.000 1.154 177 G CA 0.844 45.876 45.100 -0.113 0.000 0.767 177 G HN 0.222 nan 8.290 nan 0.000 0.552 178 K N 0.071 120.315 120.400 -0.259 0.000 2.103 178 K HA 0.025 3.618 4.320 -1.211 0.000 0.204 178 K C 2.095 178.596 176.600 -0.166 0.000 1.052 178 K CA 0.561 56.695 56.287 -0.255 0.000 0.945 178 K CB -0.580 31.677 32.500 -0.405 0.000 0.722 178 K HN 0.414 nan 8.250 nan 0.000 0.443 179 H N 0.428 119.426 119.070 -0.121 0.000 2.353 179 H HA -0.024 3.807 4.556 -1.208 0.000 0.300 179 H C 1.870 177.161 175.328 -0.062 0.000 1.090 179 H CA 1.526 57.531 56.048 -0.072 0.000 1.327 179 H CB 0.163 29.892 29.762 -0.055 0.000 1.383 179 H HN 0.170 nan 8.280 nan 0.000 0.508 180 A N 1.061 123.912 122.820 0.052 0.000 1.940 180 A HA -0.161 3.432 4.320 -1.211 0.000 0.219 180 A C 2.483 180.060 177.584 -0.012 0.000 1.176 180 A CA 1.329 53.368 52.037 0.003 0.000 0.631 180 A CB -0.746 18.239 19.000 -0.025 0.000 0.814 180 A HN 0.291 nan 8.150 nan 0.000 0.446 181 L N -0.154 121.050 121.223 -0.032 0.000 2.083 181 L HA -0.096 3.517 4.340 -1.211 0.000 0.209 181 L C 2.401 179.252 176.870 -0.032 0.000 1.083 181 L CA 1.668 56.488 54.840 -0.034 0.000 0.752 181 L CB -0.442 41.584 42.059 -0.055 0.000 0.899 181 L HN 0.169 nan 8.230 nan 0.000 0.433 182 V N -0.164 119.722 119.914 -0.047 0.000 2.343 182 V HA -0.231 3.162 4.120 -1.211 0.000 0.247 182 V C 2.604 178.693 176.094 -0.009 0.000 1.051 182 V CA 1.797 64.073 62.300 -0.039 0.000 1.036 182 V CB -1.647 30.138 31.823 -0.064 0.000 0.654 182 V HN 0.613 nan 8.190 nan 0.000 0.451 183 G N -0.112 108.691 108.800 0.004 0.000 2.446 183 G HA2 -0.272 2.961 3.960 -1.211 0.000 0.217 183 G HA3 -0.272 2.961 3.960 -1.211 0.000 0.217 183 G C 1.578 176.486 174.900 0.014 0.000 1.168 183 G CA 1.233 46.339 45.100 0.010 0.000 0.771 183 G HN 0.429 nan 8.290 nan 0.000 0.551 184 L N 1.113 122.347 121.223 0.018 0.000 1.989 184 L HA -0.053 3.560 4.340 -1.211 0.000 0.211 184 L C 2.975 179.865 176.870 0.033 0.000 1.071 184 L CA 2.789 57.657 54.840 0.047 0.000 0.749 184 L CB -1.179 40.919 42.059 0.065 0.000 0.890 184 L HN 0.231 nan 8.230 nan 0.000 0.431 185 T N -0.508 114.050 114.554 0.008 0.000 2.624 185 T HA -0.297 3.326 4.350 -1.211 0.000 0.268 185 T C 1.807 176.508 174.700 0.000 0.000 1.041 185 T CA 2.121 64.217 62.100 -0.006 0.000 1.159 185 T CB -0.336 68.520 68.868 -0.020 0.000 0.863 185 T HN 0.508 nan 8.240 nan 0.000 0.434 186 Q N 0.471 120.274 119.800 0.004 0.000 2.020 186 Q HA -0.054 3.559 4.340 -1.211 0.000 0.202 186 Q C 2.853 178.863 176.000 0.016 0.000 0.982 186 Q CA 1.511 57.318 55.803 0.007 0.000 0.838 186 Q CB -0.247 28.495 28.738 0.008 0.000 0.899 186 Q HN 0.378 nan 8.270 nan 0.000 0.423 187 S N 0.550 116.266 115.700 0.027 0.000 2.356 187 S HA -0.151 3.592 4.470 -1.211 0.000 0.223 187 S C 2.027 176.658 174.600 0.053 0.000 1.032 187 S CA 1.087 59.311 58.200 0.040 0.000 1.005 187 S CB -0.270 62.960 63.200 0.049 0.000 0.867 187 S HN 0.496 nan 8.310 nan 0.000 0.449 188 A N 1.345 124.199 122.820 0.056 0.000 1.930 188 A HA 0.211 3.804 4.320 -1.211 0.000 0.217 188 A C 2.317 179.926 177.584 0.041 0.000 1.175 188 A CA 1.541 53.611 52.037 0.055 0.000 0.627 188 A CB -1.000 18.026 19.000 0.042 0.000 0.815 188 A HN 0.495 nan 8.150 nan 0.000 0.443 189 A N -0.143 122.689 122.820 0.020 0.000 1.865 189 A HA -0.120 3.473 4.320 -1.211 0.000 0.217 189 A C 2.155 179.747 177.584 0.014 0.000 1.191 189 A CA 1.836 53.878 52.037 0.007 0.000 0.623 189 A CB -0.747 18.246 19.000 -0.011 0.000 0.826 189 A HN 0.711 nan 8.150 nan 0.000 0.444 190 L N -0.262 120.971 121.223 0.016 0.000 2.012 190 L HA -0.167 3.446 4.340 -1.211 0.000 0.210 190 L C 2.330 179.222 176.870 0.037 0.000 1.073 190 L CA 2.753 57.603 54.840 0.016 0.000 0.748 190 L CB -0.433 41.636 42.059 0.017 0.000 0.891 190 L HN 0.611 nan 8.230 nan 0.000 0.431 191 E N -1.062 119.175 120.200 0.063 0.000 2.170 191 E HA -0.101 3.522 4.350 -1.211 0.000 0.191 191 E C 1.954 178.654 176.600 0.166 0.000 0.981 191 E CA 0.675 57.133 56.400 0.098 0.000 0.830 191 E CB 0.011 29.773 29.700 0.102 0.000 0.775 191 E HN 0.582 nan 8.360 nan 0.000 0.470 192 L N -0.145 121.176 121.223 0.162 0.000 2.585 192 L HA 0.267 3.880 4.340 -1.211 0.000 0.226 192 L C 2.304 179.306 176.870 0.220 0.000 1.113 192 L CA 0.253 55.254 54.840 0.268 0.000 0.876 192 L CB 0.051 42.215 42.059 0.174 0.000 1.072 192 L HN 0.113 nan 8.230 nan 0.000 0.468 193 A N 1.602 124.481 122.820 0.098 0.000 1.917 193 A HA -0.149 3.444 4.320 -1.211 0.000 0.219 193 A C -0.047 177.542 177.584 0.008 0.000 1.182 193 A CA 1.765 53.823 52.037 0.034 0.000 0.633 193 A CB -1.705 17.285 19.000 -0.017 0.000 0.819 193 A HN 0.284 nan 8.150 nan 0.000 0.448 194 P HA -0.125 nan 4.420 nan 0.000 0.221 194 P C 0.366 177.505 177.300 -0.268 0.000 1.145 194 P CA 0.982 63.965 63.100 -0.195 0.000 0.795 194 P CB -0.186 31.317 31.700 -0.329 0.000 0.775 195 Y N -1.743 118.567 120.300 0.016 0.000 2.466 195 Y HA 0.332 4.154 4.550 -1.213 0.000 0.272 195 Y C 1.873 177.791 175.900 0.029 0.000 1.169 195 Y CA 0.371 58.484 58.100 0.022 0.000 1.285 195 Y CB -0.525 37.953 38.460 0.029 0.000 1.078 195 Y HN -0.032 nan 8.280 nan 0.000 0.523 196 G N 1.153 110.030 108.800 0.128 0.000 2.153 196 G HA2 -0.314 2.919 3.960 -1.211 0.000 0.252 196 G HA3 -0.314 2.919 3.960 -1.211 0.000 0.252 196 G C -0.008 174.962 174.900 0.118 0.000 0.994 196 G CA 0.111 45.267 45.100 0.094 0.000 0.698 196 G HN 0.371 nan 8.290 nan 0.000 0.521 197 I N 1.091 121.757 120.570 0.160 0.000 2.301 197 I HA 0.347 3.790 4.170 -1.211 0.000 0.292 197 I C 1.030 177.197 176.117 0.084 0.000 1.046 197 I CA -0.653 60.744 61.300 0.161 0.000 1.282 197 I CB 0.729 38.872 38.000 0.238 0.000 1.409 197 I HN 0.032 nan 8.210 nan 0.000 0.484 198 R N 4.829 125.352 120.500 0.039 0.000 2.459 198 R HA 0.668 4.281 4.340 -1.211 0.000 0.281 198 R C -0.990 175.289 176.300 -0.035 0.000 1.050 198 R CA -0.637 55.456 56.100 -0.011 0.000 1.055 198 R CB 1.664 31.943 30.300 -0.034 0.000 1.045 198 R HN 0.353 nan 8.270 nan 0.000 0.495 199 V N 3.240 123.128 119.914 -0.043 0.000 2.524 199 V HA 0.364 3.757 4.120 -1.211 0.000 0.297 199 V C -0.619 175.445 176.094 -0.050 0.000 1.035 199 V CA -0.896 61.369 62.300 -0.058 0.000 0.867 199 V CB 1.500 33.298 31.823 -0.041 0.000 1.004 199 V HN 0.809 nan 8.190 nan 0.000 0.426 200 N N 2.071 120.736 118.700 -0.058 0.000 2.831 200 N HA 0.776 4.789 4.740 -1.211 0.000 0.276 200 N C -0.388 175.098 175.510 -0.039 0.000 1.416 200 N CA -0.398 52.629 53.050 -0.039 0.000 0.799 200 N CB 2.829 41.296 38.487 -0.033 0.000 1.554 200 N HN 0.804 nan 8.380 nan 0.000 0.541 201 G N -0.497 108.289 108.800 -0.022 0.000 2.612 201 G HA2 0.588 3.821 3.960 -1.211 0.000 0.298 201 G HA3 0.588 3.821 3.960 -1.211 0.000 0.298 201 G C -1.437 173.458 174.900 -0.009 0.000 1.336 201 G CA -0.306 44.779 45.100 -0.024 0.000 0.953 201 G HN 0.243 nan 8.290 nan 0.000 0.482 202 V N 0.591 120.496 119.914 -0.015 0.000 2.487 202 V HA 0.706 4.100 4.120 -1.211 0.000 0.298 202 V C 0.130 176.211 176.094 -0.021 0.000 1.028 202 V CA -0.685 61.611 62.300 -0.007 0.000 0.860 202 V CB 1.565 33.386 31.823 -0.004 0.000 0.991 202 V HN 1.157 nan 8.190 nan 0.000 0.427 203 A N 7.378 130.186 122.820 -0.020 0.000 2.399 203 A HA 0.815 4.408 4.320 -1.211 0.000 0.327 203 A C -2.770 174.797 177.584 -0.029 0.000 1.367 203 A CA -1.643 50.376 52.037 -0.030 0.000 0.842 203 A CB 0.584 19.564 19.000 -0.033 0.000 1.142 203 A HN 0.596 nan 8.150 nan 0.000 0.495 204 P HA 0.243 nan 4.420 nan 0.000 0.272 204 P C 1.045 178.318 177.300 -0.044 0.000 1.223 204 P CA 0.260 63.334 63.100 -0.044 0.000 0.784 204 P CB 1.225 32.886 31.700 -0.064 0.000 0.923 205 G N 1.072 109.851 108.800 -0.036 0.000 2.632 205 G HA2 0.219 3.453 3.960 -1.211 0.000 0.220 205 G HA3 0.219 3.453 3.960 -1.211 0.000 0.220 205 G C -0.215 174.647 174.900 -0.063 0.000 1.439 205 G CA 0.286 45.370 45.100 -0.025 0.000 0.934 205 G HN 0.540 nan 8.290 nan 0.000 0.536 206 V N -1.299 118.586 119.914 -0.048 0.000 2.409 206 V HA 0.764 4.157 4.120 -1.211 0.000 0.291 206 V C -0.079 175.966 176.094 -0.081 0.000 1.020 206 V CA -0.099 62.141 62.300 -0.100 0.000 0.848 206 V CB 1.033 32.824 31.823 -0.054 0.000 0.990 206 V HN 0.466 nan 8.190 nan 0.000 0.430 207 S N 4.669 120.299 115.700 -0.116 0.000 3.831 207 S HA 0.612 4.355 4.470 -1.211 0.000 0.222 207 S C 0.122 174.663 174.600 -0.097 0.000 1.036 207 S CA -0.874 57.273 58.200 -0.087 0.000 1.519 207 S CB 0.600 63.751 63.200 -0.082 0.000 1.039 207 S HN 0.834 nan 8.310 nan 0.000 0.690 208 L N 2.842 124.012 121.223 -0.088 0.000 2.628 208 L HA 0.107 3.720 4.340 -1.211 0.000 0.274 208 L C -0.308 176.497 176.870 -0.107 0.000 1.209 208 L CA 0.020 54.813 54.840 -0.078 0.000 0.930 208 L CB -0.523 41.500 42.059 -0.061 0.000 1.183 208 L HN 0.465 nan 8.230 nan 0.000 0.492 209 L N 5.224 126.394 121.223 -0.089 0.000 2.456 209 L HA 0.350 3.963 4.340 -1.211 0.000 0.257 209 L C -1.809 175.017 176.870 -0.072 0.000 1.162 209 L CA -1.959 52.817 54.840 -0.106 0.000 0.808 209 L CB 0.065 42.077 42.059 -0.078 0.000 1.136 209 L HN 0.406 nan 8.230 nan 0.000 0.466 210 P HA -0.054 nan 4.420 nan 0.000 0.268 210 P C 0.600 177.896 177.300 -0.006 0.000 1.205 210 P CA -0.117 62.974 63.100 -0.015 0.000 0.771 210 P CB 0.823 32.532 31.700 0.016 0.000 0.858 211 V N 2.969 122.884 119.914 0.002 0.000 2.469 211 V HA -0.260 3.133 4.120 -1.211 0.000 0.251 211 V C 1.843 177.943 176.094 0.010 0.000 1.064 211 V CA 2.655 64.957 62.300 0.004 0.000 1.066 211 V CB -1.169 30.657 31.823 0.005 0.000 0.667 211 V HN 0.645 nan 8.190 nan 0.000 0.461 212 A N -0.242 122.587 122.820 0.016 0.000 2.066 212 A HA 0.121 3.714 4.320 -1.211 0.000 0.218 212 A C 1.568 179.166 177.584 0.023 0.000 1.157 212 A CA 0.986 53.035 52.037 0.020 0.000 0.670 212 A CB -0.440 18.574 19.000 0.024 0.000 0.804 212 A HN 0.670 nan 8.150 nan 0.000 0.453 213 M N 1.301 120.915 119.600 0.023 0.000 2.269 213 M HA 0.336 4.089 4.480 -1.211 0.000 0.350 213 M C 0.680 177.001 176.300 0.034 0.000 1.429 213 M CA 0.032 55.351 55.300 0.032 0.000 1.063 213 M CB 0.305 32.919 32.600 0.022 0.000 1.841 213 M HN 0.296 nan 8.290 nan 0.000 0.455 214 G N 3.671 112.496 108.800 0.042 0.000 2.559 214 G HA2 0.012 3.245 3.960 -1.211 0.000 0.235 214 G HA3 0.012 3.245 3.960 -1.211 0.000 0.235 214 G C 0.514 175.442 174.900 0.046 0.000 1.266 214 G CA -0.521 44.603 45.100 0.040 0.000 0.847 214 G HN 0.894 nan 8.290 nan 0.000 0.583 215 E N 0.848 121.070 120.200 0.037 0.000 2.160 215 E HA -0.161 3.462 4.350 -1.211 0.000 0.195 215 E C 2.499 179.129 176.600 0.050 0.000 0.991 215 E CA 1.309 57.733 56.400 0.039 0.000 0.810 215 E CB -0.008 29.709 29.700 0.028 0.000 0.742 215 E HN 0.833 nan 8.360 nan 0.000 0.466 216 E N 1.301 121.529 120.200 0.047 0.000 2.085 216 E HA -0.249 3.375 4.350 -1.211 0.000 0.194 216 E C 1.867 178.511 176.600 0.072 0.000 0.994 216 E CA 1.458 57.887 56.400 0.048 0.000 0.801 216 E CB -0.407 29.316 29.700 0.038 0.000 0.743 216 E HN 0.425 nan 8.360 nan 0.000 0.453 217 E N 0.910 121.169 120.200 0.098 0.000 2.112 217 E HA -0.095 3.528 4.350 -1.211 0.000 0.190 217 E C 2.087 178.836 176.600 0.247 0.000 0.979 217 E CA 0.588 57.089 56.400 0.168 0.000 0.814 217 E CB 0.130 29.932 29.700 0.170 0.000 0.762 217 E HN 0.207 nan 8.360 nan 0.000 0.460 218 K N 0.544 121.041 120.400 0.161 0.000 2.032 218 K HA -0.166 3.427 4.320 -1.211 0.000 0.209 218 K C 1.743 178.444 176.600 0.168 0.000 1.048 218 K CA 1.581 57.958 56.287 0.150 0.000 0.927 218 K CB -0.061 32.483 32.500 0.074 0.000 0.712 218 K HN 0.161 nan 8.250 nan 0.000 0.441 219 D N 0.603 121.070 120.400 0.111 0.000 2.183 219 D HA -0.122 3.791 4.640 -1.211 0.000 0.203 219 D C 1.764 178.102 176.300 0.064 0.000 0.969 219 D CA 0.911 54.957 54.000 0.076 0.000 0.842 219 D CB 0.018 40.844 40.800 0.044 0.000 0.957 219 D HN 0.143 nan 8.370 nan 0.000 0.484 220 K N -0.221 120.216 120.400 0.061 0.000 2.044 220 K HA -0.192 3.401 4.320 -1.211 0.000 0.210 220 K C 2.024 178.565 176.600 -0.099 0.000 1.049 220 K CA 1.410 57.675 56.287 -0.036 0.000 0.927 220 K CB -0.151 32.314 32.500 -0.058 0.000 0.713 220 K HN 0.117 nan 8.250 nan 0.000 0.443 221 W N 0.686 121.982 121.300 -0.008 0.000 2.407 221 W HA 0.019 3.951 4.660 -1.214 0.000 0.305 221 W C 2.357 178.865 176.519 -0.019 0.000 1.196 221 W CA 1.010 58.346 57.345 -0.014 0.000 1.311 221 W CB -0.180 29.271 29.460 -0.016 0.000 1.135 221 W HN 0.028 nan 8.180 nan 0.000 0.514 222 R N 0.212 120.838 120.500 0.210 0.000 2.113 222 R HA -0.204 3.409 4.340 -1.211 0.000 0.244 222 R C 2.080 178.411 176.300 0.053 0.000 1.142 222 R CA 1.876 58.040 56.100 0.107 0.000 0.953 222 R CB -0.579 29.766 30.300 0.075 0.000 0.860 222 R HN 0.186 nan 8.270 nan 0.000 0.438 223 R N 0.646 121.159 120.500 0.022 0.000 2.193 223 R HA -0.100 3.513 4.340 -1.211 0.000 0.229 223 R C 1.886 178.164 176.300 -0.036 0.000 1.110 223 R CA 1.106 57.198 56.100 -0.014 0.000 0.988 223 R CB -0.037 30.245 30.300 -0.031 0.000 0.871 223 R HN 0.250 nan 8.270 nan 0.000 0.458 224 K N 0.221 120.593 120.400 -0.046 0.000 2.288 224 K HA 0.010 3.603 4.320 -1.211 0.000 0.201 224 K C 0.329 176.914 176.600 -0.025 0.000 1.048 224 K CA 0.467 56.714 56.287 -0.068 0.000 0.956 224 K CB 0.292 32.724 32.500 -0.113 0.000 0.746 224 K HN -0.057 nan 8.250 nan 0.000 0.461 225 V N 3.177 123.097 119.914 0.010 0.000 2.427 225 V HA 0.033 3.426 4.120 -1.211 0.000 0.268 225 V C -1.693 174.398 176.094 -0.005 0.000 1.046 225 V CA -1.164 61.144 62.300 0.014 0.000 0.970 225 V CB 0.999 32.842 31.823 0.032 0.000 1.001 225 V HN 0.019 nan 8.190 nan 0.000 0.476 226 P HA -0.112 nan 4.420 nan 0.000 0.215 226 P C 0.573 177.866 177.300 -0.012 0.000 1.153 226 P CA 0.662 63.751 63.100 -0.019 0.000 0.853 226 P CB 0.189 31.876 31.700 -0.022 0.000 0.788 227 L N -0.279 120.939 121.223 -0.008 0.000 2.375 227 L HA 0.456 4.069 4.340 -1.211 0.000 0.276 227 L C 1.056 177.923 176.870 -0.005 0.000 1.162 227 L CA 0.334 55.169 54.840 -0.008 0.000 0.991 227 L CB -1.212 40.842 42.059 -0.009 0.000 1.315 227 L HN 0.296 nan 8.230 nan 0.000 0.431 228 G N 2.918 111.715 108.800 -0.005 0.000 2.176 228 G HA2 -0.340 2.893 3.960 -1.211 0.000 0.253 228 G HA3 -0.340 2.893 3.960 -1.211 0.000 0.253 228 G C 0.675 175.576 174.900 0.001 0.000 0.979 228 G CA 0.044 45.142 45.100 -0.003 0.000 0.641 228 G HN 0.617 nan 8.290 nan 0.000 0.530 229 R N -1.040 119.462 120.500 0.002 0.000 3.322 229 R HA -0.200 3.413 4.340 -1.211 0.000 0.253 229 R C 0.822 177.131 176.300 0.016 0.000 0.987 229 R CA 1.993 58.098 56.100 0.007 0.000 0.666 229 R CB -1.519 28.782 30.300 0.002 0.000 1.072 229 R HN 1.217 nan 8.270 nan 0.000 0.447 230 R N -0.900 119.611 120.500 0.019 0.000 2.764 230 R HA 0.406 4.019 4.340 -1.211 0.000 0.270 230 R C -0.711 175.602 176.300 0.022 0.000 1.014 230 R CA -1.228 54.885 56.100 0.021 0.000 0.904 230 R CB 1.160 31.466 30.300 0.011 0.000 1.236 230 R HN 0.076 nan 8.270 nan 0.000 0.466 231 E N 1.638 121.849 120.200 0.019 0.000 2.374 231 E HA 0.325 3.948 4.350 -1.211 0.000 0.260 231 E C -0.423 176.173 176.600 -0.008 0.000 1.101 231 E CA -0.446 55.957 56.400 0.004 0.000 0.907 231 E CB 1.002 30.696 29.700 -0.011 0.000 1.014 231 E HN 0.655 nan 8.360 nan 0.000 0.427 232 A N 2.325 125.135 122.820 -0.017 0.000 2.511 232 A HA 0.204 3.797 4.320 -1.211 0.000 0.242 232 A C 0.615 178.185 177.584 -0.023 0.000 1.069 232 A CA 0.171 52.196 52.037 -0.020 0.000 0.763 232 A CB -0.221 18.764 19.000 -0.026 0.000 1.001 232 A HN 0.733 nan 8.150 nan 0.000 0.498 233 S N 1.924 117.614 115.700 -0.017 0.000 2.584 233 S HA 0.389 4.132 4.470 -1.211 0.000 0.270 233 S C 1.300 175.888 174.600 -0.020 0.000 1.346 233 S CA -0.129 58.061 58.200 -0.017 0.000 1.018 233 S CB 1.040 64.233 63.200 -0.011 0.000 0.899 233 S HN 1.643 nan 8.310 nan 0.000 0.542 234 A N 1.286 124.094 122.820 -0.020 0.000 1.972 234 A HA -0.054 3.539 4.320 -1.211 0.000 0.219 234 A C 1.982 179.559 177.584 -0.012 0.000 1.169 234 A CA 1.683 53.708 52.037 -0.019 0.000 0.635 234 A CB -1.019 17.970 19.000 -0.018 0.000 0.810 234 A HN 0.905 nan 8.150 nan 0.000 0.446 235 E N -0.097 120.098 120.200 -0.008 0.000 2.106 235 E HA -0.175 3.449 4.350 -1.211 0.000 0.192 235 E C 2.184 178.783 176.600 -0.001 0.000 0.984 235 E CA 1.478 57.877 56.400 -0.002 0.000 0.806 235 E CB -0.254 29.447 29.700 0.001 0.000 0.750 235 E HN 0.762 nan 8.360 nan 0.000 0.458 236 Q N -0.204 119.592 119.800 -0.006 0.000 2.119 236 Q HA -0.116 3.497 4.340 -1.211 0.000 0.201 236 Q C 1.924 177.920 176.000 -0.007 0.000 0.972 236 Q CA 0.828 56.627 55.803 -0.008 0.000 0.847 236 Q CB -0.012 28.719 28.738 -0.012 0.000 0.903 236 Q HN 0.262 nan 8.270 nan 0.000 0.433 237 I N 0.823 121.387 120.570 -0.011 0.000 2.163 237 I HA -0.253 3.190 4.170 -1.211 0.000 0.243 237 I C 2.353 178.469 176.117 -0.002 0.000 1.085 237 I CA 1.486 62.779 61.300 -0.011 0.000 1.347 237 I CB -1.678 36.309 38.000 -0.021 0.000 1.044 237 I HN 0.134 nan 8.210 nan 0.000 0.408 238 A N 0.601 123.420 122.820 -0.002 0.000 1.908 238 A HA -0.234 3.359 4.320 -1.211 0.000 0.218 238 A C 2.017 179.611 177.584 0.017 0.000 1.181 238 A CA 1.979 54.017 52.037 0.002 0.000 0.627 238 A CB -0.701 18.300 19.000 0.002 0.000 0.818 238 A HN 0.360 nan 8.150 nan 0.000 0.445 239 D N 0.053 120.466 120.400 0.022 0.000 2.133 239 D HA -0.137 3.777 4.640 -1.211 0.000 0.195 239 D C 2.176 178.517 176.300 0.070 0.000 0.997 239 D CA 1.678 55.701 54.000 0.039 0.000 0.840 239 D CB -0.358 40.454 40.800 0.019 0.000 0.947 239 D HN 0.455 nan 8.370 nan 0.000 0.452 240 A N 0.263 123.117 122.820 0.056 0.000 1.929 240 A HA -0.081 3.513 4.320 -1.211 0.000 0.216 240 A C 2.525 180.183 177.584 0.122 0.000 1.176 240 A CA 0.907 53.005 52.037 0.101 0.000 0.628 240 A CB -0.512 18.523 19.000 0.058 0.000 0.816 240 A HN 0.144 nan 8.150 nan 0.000 0.444 241 V N 0.709 120.654 119.914 0.053 0.000 2.295 241 V HA -0.258 3.135 4.120 -1.211 0.000 0.246 241 V C 2.434 178.536 176.094 0.013 0.000 1.049 241 V CA 1.749 64.056 62.300 0.012 0.000 1.024 241 V CB -0.718 31.088 31.823 -0.027 0.000 0.648 241 V HN 0.498 nan 8.190 nan 0.000 0.447 242 I N -0.244 120.349 120.570 0.038 0.000 2.151 242 I HA -0.268 3.175 4.170 -1.211 0.000 0.243 242 I C 2.374 178.553 176.117 0.102 0.000 1.080 242 I CA 1.932 63.266 61.300 0.056 0.000 1.339 242 I CB -1.281 36.762 38.000 0.072 0.000 1.039 242 I HN 0.388 nan 8.210 nan 0.000 0.409 243 F N 1.754 121.707 119.950 0.005 0.000 2.069 243 F HA -0.232 4.299 4.527 0.007 0.000 0.298 243 F C 2.401 178.209 175.800 0.013 0.000 1.113 243 F CA 1.717 59.724 58.000 0.012 0.000 1.214 243 F CB -0.593 38.411 39.000 0.008 0.000 0.978 243 F HN -0.062 nan 8.300 nan 0.000 0.474 244 L N 0.118 121.263 121.223 -0.129 0.000 2.131 244 L HA -0.155 3.458 4.340 -1.211 0.000 0.210 244 L C 2.394 179.138 176.870 -0.210 0.000 1.092 244 L CA 1.215 55.905 54.840 -0.250 0.000 0.759 244 L CB -0.708 41.313 42.059 -0.064 0.000 0.903 244 L HN 0.325 nan 8.230 nan 0.000 0.435 245 V N -3.773 116.066 119.914 -0.125 0.000 3.406 245 V HA 0.074 3.467 4.120 -1.211 0.000 0.263 245 V C 1.371 177.451 176.094 -0.024 0.000 1.172 245 V CA 0.245 62.507 62.300 -0.065 0.000 1.140 245 V CB -0.506 31.279 31.823 -0.062 0.000 0.784 245 V HN 0.388 nan 8.190 nan 0.000 0.467 246 S N 0.612 116.263 115.700 -0.081 0.000 2.614 246 S HA 0.509 4.252 4.470 -1.211 0.000 0.265 246 S C 1.527 176.079 174.600 -0.081 0.000 1.303 246 S CA 0.188 58.361 58.200 -0.045 0.000 1.000 246 S CB 0.951 64.134 63.200 -0.029 0.000 0.935 246 S HN 0.688 nan 8.310 nan 0.000 0.551 247 G N 0.647 109.428 108.800 -0.032 0.000 2.516 247 G HA2 -0.142 3.091 3.960 -1.211 0.000 0.221 247 G HA3 -0.142 3.091 3.960 -1.211 0.000 0.221 247 G C 1.195 176.074 174.900 -0.035 0.000 1.107 247 G CA 0.752 45.837 45.100 -0.025 0.000 0.747 247 G HN 0.720 nan 8.290 nan 0.000 0.567 248 S N -0.027 115.642 115.700 -0.053 0.000 2.561 248 S HA 0.305 4.049 4.470 -1.211 0.000 0.225 248 S C 1.730 176.239 174.600 -0.152 0.000 0.977 248 S CA 0.572 58.767 58.200 -0.010 0.000 0.926 248 S CB 0.191 63.486 63.200 0.158 0.000 0.769 248 S HN 0.571 nan 8.310 nan 0.000 0.533 249 A N 0.293 122.911 122.820 -0.337 0.000 2.631 249 A HA 0.333 3.927 4.320 -1.211 0.000 0.294 249 A C 1.208 178.704 177.584 -0.147 0.000 1.156 249 A CA -0.388 51.406 52.037 -0.404 0.000 0.963 249 A CB 0.071 18.576 19.000 -0.825 0.000 1.202 249 A HN 0.295 nan 8.150 nan 0.000 0.523 250 Q N -1.466 118.305 119.800 -0.048 0.000 2.364 250 Q HA -0.111 3.502 4.340 -1.211 0.000 0.207 250 Q C 0.758 176.809 176.000 0.085 0.000 0.970 250 Q CA 1.167 56.978 55.803 0.013 0.000 0.888 250 Q CB -0.063 28.693 28.738 0.030 0.000 0.951 250 Q HN 0.847 nan 8.270 nan 0.000 0.469 251 Y N -0.188 120.093 120.300 -0.030 0.000 2.467 251 Y HA 0.257 4.075 4.550 -1.221 0.000 0.250 251 Y C 0.070 175.966 175.900 -0.007 0.000 1.155 251 Y CA -0.315 57.779 58.100 -0.009 0.000 1.249 251 Y CB 0.757 39.220 38.460 0.004 0.000 1.146 251 Y HN -0.125 nan 8.280 nan 0.000 0.524 252 I N 1.149 121.729 120.570 0.018 0.000 2.312 252 I HA 0.252 3.695 4.170 -1.211 0.000 0.291 252 I C 0.112 176.189 176.117 -0.066 0.000 1.031 252 I CA -0.010 61.283 61.300 -0.013 0.000 1.293 252 I CB 1.104 39.110 38.000 0.010 0.000 1.403 252 I HN -0.041 nan 8.210 nan 0.000 0.484 253 T N 3.511 118.018 114.554 -0.079 0.000 2.923 253 T HA 0.537 4.160 4.350 -1.211 0.000 0.311 253 T C 0.421 175.093 174.700 -0.048 0.000 1.183 253 T CA 0.290 62.349 62.100 -0.068 0.000 1.020 253 T CB 1.536 70.355 68.868 -0.082 0.000 1.165 253 T HN 0.934 nan 8.240 nan 0.000 0.482 254 G N 2.191 110.972 108.800 -0.032 0.000 2.153 254 G HA2 -0.206 3.028 3.960 -1.211 0.000 0.252 254 G HA3 -0.206 3.028 3.960 -1.211 0.000 0.252 254 G C 0.092 174.987 174.900 -0.008 0.000 0.994 254 G CA 0.489 45.578 45.100 -0.019 0.000 0.698 254 G HN 0.957 nan 8.290 nan 0.000 0.521 255 S N -0.439 115.260 115.700 -0.003 0.000 2.525 255 S HA 0.751 4.494 4.470 -1.211 0.000 0.290 255 S C 0.110 174.718 174.600 0.013 0.000 1.152 255 S CA -0.474 57.735 58.200 0.015 0.000 1.072 255 S CB 1.702 64.925 63.200 0.040 0.000 1.027 255 S HN 0.379 nan 8.310 nan 0.000 0.500 256 I N 3.000 123.577 120.570 0.012 0.000 2.389 256 I HA 0.405 3.848 4.170 -1.211 0.000 0.288 256 I C -0.757 175.369 176.117 0.016 0.000 0.999 256 I CA -0.368 60.935 61.300 0.005 0.000 1.129 256 I CB 1.238 39.229 38.000 -0.014 0.000 1.288 256 I HN 0.460 nan 8.210 nan 0.000 0.444 257 I N 6.685 127.270 120.570 0.025 0.000 2.297 257 I HA 0.242 3.685 4.170 -1.211 0.000 0.291 257 I C 0.285 176.407 176.117 0.008 0.000 1.033 257 I CA -0.688 60.629 61.300 0.028 0.000 1.253 257 I CB 0.597 38.632 38.000 0.059 0.000 1.396 257 I HN 0.451 nan 8.210 nan 0.000 0.476 258 K N 5.025 125.425 120.400 -0.000 0.000 2.412 258 K HA 0.235 3.828 4.320 -1.211 0.000 0.281 258 K C -0.504 176.090 176.600 -0.010 0.000 1.027 258 K CA -0.013 56.270 56.287 -0.008 0.000 0.989 258 K CB 1.094 33.590 32.500 -0.007 0.000 0.935 258 K HN 0.369 nan 8.250 nan 0.000 0.475 259 V N 4.382 124.288 119.914 -0.014 0.000 2.320 259 V HA 0.036 3.429 4.120 -1.211 0.000 0.257 259 V C -0.165 175.919 176.094 -0.016 0.000 0.996 259 V CA -0.438 61.852 62.300 -0.016 0.000 0.928 259 V CB 0.441 32.254 31.823 -0.016 0.000 1.169 259 V HN 0.881 nan 8.190 nan 0.000 0.475 260 D N 1.233 121.626 120.400 -0.012 0.000 2.527 260 D HA 0.162 4.075 4.640 -1.211 0.000 0.224 260 D C 1.383 177.683 176.300 -0.000 0.000 1.217 260 D CA 0.454 54.451 54.000 -0.006 0.000 0.819 260 D CB 0.799 41.599 40.800 -0.001 0.000 1.061 260 D HN 0.591 nan 8.370 nan 0.000 0.515 261 G N 0.485 109.282 108.800 -0.005 0.000 2.187 261 G HA2 -0.130 3.103 3.960 -1.211 0.000 0.261 261 G HA3 -0.130 3.103 3.960 -1.211 0.000 0.261 261 G C 1.261 176.160 174.900 -0.003 0.000 1.000 261 G CA 0.767 45.864 45.100 -0.004 0.000 0.718 261 G HN 1.450 nan 8.290 nan 0.000 0.519 262 G N -1.711 107.088 108.800 -0.002 0.000 2.176 262 G HA2 -0.150 3.083 3.960 -1.211 0.000 0.253 262 G HA3 -0.150 3.083 3.960 -1.211 0.000 0.253 262 G C 1.180 176.080 174.900 0.000 0.000 0.979 262 G CA 1.085 46.183 45.100 -0.003 0.000 0.641 262 G HN 1.579 nan 8.290 nan 0.000 0.530 263 L N 2.251 123.481 121.223 0.011 0.000 2.013 263 L HA -0.026 3.587 4.340 -1.211 0.000 0.212 263 L C 2.937 179.822 176.870 0.025 0.000 1.073 263 L CA 3.443 58.298 54.840 0.024 0.000 0.753 263 L CB -0.673 41.420 42.059 0.056 0.000 0.890 263 L HN 0.830 nan 8.230 nan 0.000 0.432 264 S N -1.415 114.301 115.700 0.026 0.000 2.500 264 S HA -0.124 3.619 4.470 -1.211 0.000 0.239 264 S C 1.749 176.364 174.600 0.025 0.000 0.989 264 S CA 1.168 59.386 58.200 0.030 0.000 0.951 264 S CB -0.836 62.379 63.200 0.025 0.000 0.759 264 S HN 0.542 nan 8.310 nan 0.000 0.523 265 L N 1.184 122.414 121.223 0.012 0.000 2.591 265 L HA 0.268 3.881 4.340 -1.211 0.000 0.228 265 L C -0.106 176.762 176.870 -0.003 0.000 1.133 265 L CA -0.147 54.700 54.840 0.012 0.000 0.880 265 L CB 0.015 42.077 42.059 0.006 0.000 1.033 265 L HN 0.178 nan 8.230 nan 0.000 0.450 266 V N 0.720 120.616 119.914 -0.030 0.000 2.385 266 V HA 0.086 3.479 4.120 -1.211 0.000 0.269 266 V C 0.136 176.173 176.094 -0.094 0.000 1.043 266 V CA -0.865 61.366 62.300 -0.115 0.000 0.906 266 V CB 0.241 31.991 31.823 -0.121 0.000 0.995 266 V HN 0.369 nan 8.190 nan 0.000 0.467 267 H N 3.553 122.622 119.070 -0.002 0.000 2.745 267 H HA 0.647 4.476 4.556 -1.211 0.000 0.373 267 H C 0.500 175.821 175.328 -0.012 0.000 1.226 267 H CA 0.102 56.149 56.048 -0.002 0.000 1.435 267 H CB 0.361 30.122 29.762 -0.001 0.000 1.461 267 H HN 0.736 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.941 122.820 0.201 0.000 2.254 268 A HA 0.000 3.593 4.320 -1.211 0.000 0.244 268 A CA 0.000 52.107 52.037 0.116 0.000 0.836 268 A CB 0.000 19.048 19.000 0.080 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486