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 3bhy_1_A DATA FIRST_RESID 8 DATA SEQUENCE MVEDHYEMGE ELGSGQFAIV RKCRQKGTGK EYAAKFIKKR RLSSSRRGVS DATA SEQUENCE REEIEREVNI LREIRHPNII TLHDIFENKT DVVLILELVS GGELFDFLAE DATA SEQUENCE KESLTEDEAT QFLKQILDGV HYLHSKRIAH FDLKPENIML LDKNVPNPRI DATA SEQUENCE KLIDFGIAHK IEXXXXXXXX FGTPEFVAPE IVNYEPLGLE ADMWSIGVIT DATA SEQUENCE YILLSGASPF LGETKQETLT NISAVNYDFD EEYFSNTSEL AKDFIRRLLV DATA SEQUENCE KDPKRRMTIA QSLEHSWIKA IRRRNV 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.229 176.300 -0.119 0.000 1.140 8 M CA 0.000 55.331 55.300 0.051 0.000 0.988 8 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 9 V N 0.880 120.601 119.914 -0.321 0.000 2.392 9 V HA -0.169 3.950 4.120 -0.001 0.000 0.249 9 V C 2.052 177.956 176.094 -0.315 0.000 1.059 9 V CA 3.817 65.630 62.300 -0.811 0.000 1.051 9 V CB -0.052 31.309 31.823 -0.770 0.000 0.658 9 V HN 1.147 nan 8.190 nan 0.000 0.455 10 E N -0.878 119.231 120.200 -0.152 0.000 2.347 10 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 10 E C 1.774 178.294 176.600 -0.134 0.000 1.008 10 E CA 0.861 57.223 56.400 -0.064 0.000 0.852 10 E CB -0.479 29.217 29.700 -0.007 0.000 0.783 10 E HN 0.838 nan 8.360 nan 0.000 0.505 11 D N 0.248 120.485 120.400 -0.270 0.000 2.144 11 D HA -0.124 4.515 4.640 -0.001 0.000 0.199 11 D C 1.570 177.553 176.300 -0.528 0.000 0.984 11 D CA 1.155 54.887 54.000 -0.447 0.000 0.834 11 D CB -0.150 40.237 40.800 -0.689 0.000 0.955 11 D HN 0.497 nan 8.370 nan 0.000 0.465 12 H N -2.105 116.912 119.070 -0.087 0.000 2.750 12 H HA 0.148 4.704 4.556 -0.001 0.000 0.263 12 H C -0.107 174.926 175.328 -0.492 0.000 0.964 12 H CA 0.165 56.079 56.048 -0.224 0.000 1.205 12 H CB 0.474 30.138 29.762 -0.163 0.000 1.454 12 H HN 0.169 nan 8.280 nan 0.000 0.503 13 Y N 1.075 121.364 120.300 -0.019 0.000 2.346 13 Y HA 0.220 4.769 4.550 -0.001 0.000 0.332 13 Y C 0.159 176.057 175.900 -0.003 0.000 0.985 13 Y CA -0.880 57.222 58.100 0.003 0.000 1.112 13 Y CB 1.999 40.435 38.460 -0.040 0.000 1.170 13 Y HN -0.039 nan 8.280 nan 0.000 0.447 14 E N 4.712 124.988 120.200 0.127 0.000 2.152 14 E HA 0.247 4.597 4.350 -0.001 0.000 0.285 14 E C -0.619 176.055 176.600 0.124 0.000 1.043 14 E CA -0.618 55.836 56.400 0.091 0.000 0.839 14 E CB 0.566 30.298 29.700 0.055 0.000 1.069 14 E HN 0.499 nan 8.360 nan 0.000 0.399 15 M N 3.277 122.946 119.600 0.114 0.000 2.233 15 M HA 0.291 4.770 4.480 -0.001 0.000 0.350 15 M C 0.575 176.922 176.300 0.079 0.000 1.176 15 M CA 0.002 55.375 55.300 0.122 0.000 1.150 15 M CB 0.941 33.617 32.600 0.127 0.000 1.530 15 M HN 0.701 nan 8.290 nan 0.000 0.459 16 G N 1.017 109.865 108.800 0.080 0.000 3.234 16 G HA2 0.596 4.555 3.960 -0.001 0.000 0.159 16 G HA3 0.596 4.555 3.960 -0.001 0.000 0.159 16 G C -0.536 174.389 174.900 0.042 0.000 1.175 16 G CA -0.095 45.038 45.100 0.055 0.000 0.900 16 G HN 0.769 nan 8.290 nan 0.000 0.621 17 E N -0.147 120.076 120.200 0.038 0.000 2.404 17 E HA 0.373 4.722 4.350 -0.001 0.000 0.261 17 E C 0.053 176.671 176.600 0.031 0.000 1.074 17 E CA -0.096 56.320 56.400 0.027 0.000 0.917 17 E CB 0.365 30.081 29.700 0.027 0.000 0.965 17 E HN 0.559 nan 8.360 nan 0.000 0.433 18 E N 0.910 121.120 120.200 0.017 0.000 2.257 18 E HA 0.238 4.587 4.350 -0.001 0.000 0.278 18 E C 0.389 177.006 176.600 0.029 0.000 1.049 18 E CA -0.067 56.343 56.400 0.017 0.000 0.876 18 E CB 0.386 30.083 29.700 -0.005 0.000 1.035 18 E HN 0.623 nan 8.360 nan 0.000 0.419 19 L N 3.332 124.581 121.223 0.043 0.000 2.463 19 L HA 0.367 4.706 4.340 -0.001 0.000 0.219 19 L C 1.013 177.907 176.870 0.039 0.000 1.088 19 L CA 0.293 55.160 54.840 0.045 0.000 0.849 19 L CB 0.368 42.462 42.059 0.057 0.000 1.012 19 L HN 0.609 nan 8.230 nan 0.000 0.468 20 G N -0.827 107.994 108.800 0.036 0.000 2.466 20 G HA2 0.484 4.444 3.960 -0.001 0.000 0.291 20 G HA3 0.484 4.444 3.960 -0.001 0.000 0.291 20 G C -1.589 173.326 174.900 0.023 0.000 1.460 20 G CA 0.017 45.132 45.100 0.025 0.000 0.791 20 G HN -0.043 nan 8.290 nan 0.000 0.505 21 S N -1.331 114.374 115.700 0.008 0.000 2.537 21 S HA 0.910 5.380 4.470 -0.001 0.000 0.271 21 S C -0.076 174.515 174.600 -0.015 0.000 1.148 21 S CA 0.032 58.234 58.200 0.003 0.000 0.868 21 S CB 1.673 64.868 63.200 -0.008 0.000 1.115 21 S HN 2.123 nan 8.310 nan 0.000 0.461 22 G N 0.021 108.811 108.800 -0.017 0.000 3.176 22 G HA2 0.492 4.451 3.960 -0.001 0.000 0.272 22 G HA3 0.492 4.451 3.960 -0.001 0.000 0.272 22 G C 0.149 174.984 174.900 -0.107 0.000 1.349 22 G CA -0.309 44.757 45.100 -0.055 0.000 0.953 22 G HN 0.766 nan 8.290 nan 0.000 0.559 23 Q N -1.447 118.222 119.800 -0.217 0.000 2.096 23 Q HA -0.041 4.299 4.340 -0.001 0.000 0.204 23 Q C 0.563 176.237 176.000 -0.543 0.000 0.982 23 Q CA 1.813 57.330 55.803 -0.477 0.000 0.850 23 Q CB -0.138 28.144 28.738 -0.760 0.000 0.901 23 Q HN 0.362 nan 8.270 nan 0.000 0.422 24 F N -0.994 118.970 119.950 0.023 0.000 2.814 24 F HA 0.545 5.072 4.527 -0.001 0.000 0.326 24 F C -0.252 175.575 175.800 0.045 0.000 1.159 24 F CA -0.284 57.734 58.000 0.031 0.000 1.234 24 F CB 1.096 40.113 39.000 0.029 0.000 1.016 24 F HN 0.007 nan 8.300 nan 0.000 0.510 25 A N 1.245 124.162 122.820 0.162 0.000 2.549 25 A HA 0.849 5.168 4.320 -0.001 0.000 0.297 25 A C -1.266 176.381 177.584 0.106 0.000 1.061 25 A CA -0.662 51.464 52.037 0.148 0.000 0.690 25 A CB 1.826 20.907 19.000 0.135 0.000 1.287 25 A HN 0.323 nan 8.150 nan 0.000 0.402 26 I N -0.229 120.423 120.570 0.137 0.000 2.647 26 I HA 0.855 5.024 4.170 -0.001 0.000 0.295 26 I C -1.560 174.663 176.117 0.177 0.000 1.078 26 I CA -1.056 60.302 61.300 0.097 0.000 1.048 26 I CB 2.032 40.035 38.000 0.005 0.000 1.239 26 I HN 0.589 nan 8.210 nan 0.000 0.421 27 V N 6.744 126.737 119.914 0.131 0.000 2.448 27 V HA 0.646 4.765 4.120 -0.001 0.000 0.295 27 V C -0.607 175.569 176.094 0.137 0.000 1.025 27 V CA -0.362 62.035 62.300 0.162 0.000 0.859 27 V CB 1.745 33.639 31.823 0.118 0.000 0.988 27 V HN 0.911 nan 8.190 nan 0.000 0.431 28 R N 4.682 125.296 120.500 0.190 0.000 2.670 28 R HA 0.482 4.822 4.340 -0.001 0.000 0.289 28 R C -0.738 175.648 176.300 0.142 0.000 0.965 28 R CA -0.887 55.300 56.100 0.145 0.000 0.899 28 R CB 2.318 32.714 30.300 0.161 0.000 1.173 28 R HN 0.716 nan 8.270 nan 0.000 0.456 29 K N 1.851 122.315 120.400 0.107 0.000 2.355 29 K HA 0.172 4.491 4.320 -0.001 0.000 0.270 29 K C -0.430 176.249 176.600 0.131 0.000 1.003 29 K CA -0.110 56.241 56.287 0.107 0.000 0.957 29 K CB 0.406 32.952 32.500 0.076 0.000 0.939 29 K HN 0.779 nan 8.250 nan 0.000 0.482 30 C N 1.491 120.888 119.300 0.161 0.000 3.291 30 C HA 0.698 5.157 4.460 -0.001 0.000 0.316 30 C C -1.208 173.925 174.990 0.239 0.000 1.391 30 C CA -1.266 57.873 59.018 0.202 0.000 1.394 30 C CB 1.484 29.365 27.740 0.236 0.000 1.744 30 C HN 1.037 nan 8.230 nan 0.000 0.461 31 R N 1.126 121.770 120.500 0.240 0.000 2.513 31 R HA 0.447 4.786 4.340 -0.001 0.000 0.301 31 R C -0.773 175.647 176.300 0.201 0.000 0.968 31 R CA -0.163 56.056 56.100 0.198 0.000 0.872 31 R CB 1.488 31.847 30.300 0.099 0.000 1.177 31 R HN 0.965 nan 8.270 nan 0.000 0.444 32 Q N 3.760 123.687 119.800 0.212 0.000 2.281 32 Q HA 0.036 4.375 4.340 -0.001 0.000 0.267 32 Q C 0.115 176.066 176.000 -0.081 0.000 1.053 32 Q CA 0.285 56.037 55.803 -0.086 0.000 0.905 32 Q CB 1.050 29.835 28.738 0.078 0.000 1.195 32 Q HN 0.600 nan 8.270 nan 0.000 0.398 33 K N 2.711 123.025 120.400 -0.142 0.000 2.148 33 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 33 K C 1.618 178.200 176.600 -0.030 0.000 1.050 33 K CA 1.153 57.408 56.287 -0.054 0.000 0.942 33 K CB 0.072 32.547 32.500 -0.042 0.000 0.724 33 K HN 0.816 nan 8.250 nan 0.000 0.446 34 G N 0.652 109.427 108.800 -0.042 0.000 2.448 34 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 34 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 34 G C 1.496 176.398 174.900 0.003 0.000 1.135 34 G CA 1.429 46.522 45.100 -0.012 0.000 0.784 34 G HN 0.442 nan 8.290 nan 0.000 0.543 35 T N -5.033 109.528 114.554 0.011 0.000 2.954 35 T HA 0.399 4.748 4.350 -0.001 0.000 0.252 35 T C 1.895 176.603 174.700 0.014 0.000 0.983 35 T CA 0.961 63.074 62.100 0.022 0.000 0.941 35 T CB 0.463 69.360 68.868 0.048 0.000 1.141 35 T HN 1.304 nan 8.240 nan 0.000 0.500 36 G N 1.831 110.640 108.800 0.016 0.000 2.205 36 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.261 36 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.261 36 G C 0.011 174.912 174.900 0.002 0.000 0.980 36 G CA 0.399 45.505 45.100 0.011 0.000 0.632 36 G HN 0.863 nan 8.290 nan 0.000 0.533 37 K N 1.344 121.745 120.400 0.001 0.000 2.401 37 K HA 0.383 4.702 4.320 -0.001 0.000 0.278 37 K C 0.317 176.844 176.600 -0.121 0.000 1.018 37 K CA 0.008 56.232 56.287 -0.105 0.000 0.981 37 K CB 0.223 32.621 32.500 -0.169 0.000 0.933 37 K HN 0.442 nan 8.250 nan 0.000 0.477 38 E N 2.504 122.566 120.200 -0.231 0.000 2.266 38 E HA 0.218 4.567 4.350 -0.001 0.000 0.277 38 E C -1.141 175.236 176.600 -0.371 0.000 1.018 38 E CA -0.487 55.825 56.400 -0.145 0.000 0.840 38 E CB 0.954 30.616 29.700 -0.064 0.000 1.082 38 E HN 0.395 nan 8.360 nan 0.000 0.395 39 Y N -0.309 120.026 120.300 0.059 0.000 2.669 39 Y HA 0.550 5.100 4.550 -0.001 0.000 0.335 39 Y C -0.385 175.538 175.900 0.038 0.000 1.116 39 Y CA -1.173 56.949 58.100 0.037 0.000 1.081 39 Y CB 1.667 40.149 38.460 0.037 0.000 1.297 39 Y HN 0.525 nan 8.280 nan 0.000 0.484 40 A N 0.881 123.831 122.820 0.217 0.000 2.271 40 A HA 0.785 5.104 4.320 -0.001 0.000 0.317 40 A C -0.855 176.783 177.584 0.090 0.000 1.245 40 A CA -0.458 51.660 52.037 0.136 0.000 0.857 40 A CB -0.129 18.937 19.000 0.111 0.000 1.175 40 A HN 0.770 nan 8.150 nan 0.000 0.512 41 A N 3.095 125.962 122.820 0.079 0.000 2.252 41 A HA 0.553 4.872 4.320 -0.001 0.000 0.309 41 A C 0.128 177.749 177.584 0.062 0.000 1.285 41 A CA -0.510 51.509 52.037 -0.029 0.000 0.900 41 A CB 0.164 19.137 19.000 -0.045 0.000 1.157 41 A HN 0.762 nan 8.150 nan 0.000 0.536 42 K N 3.579 123.969 120.400 -0.017 0.000 2.264 42 K HA 0.439 4.758 4.320 -0.001 0.000 0.277 42 K C -1.594 175.010 176.600 0.007 0.000 1.067 42 K CA -0.221 56.110 56.287 0.074 0.000 0.900 42 K CB 0.235 32.772 32.500 0.061 0.000 1.124 42 K HN 0.558 nan 8.250 nan 0.000 0.469 43 F N 5.986 125.954 119.950 0.030 0.000 2.390 43 F HA 0.322 4.848 4.527 -0.001 0.000 0.361 43 F C 0.278 176.107 175.800 0.049 0.000 1.124 43 F CA -0.695 57.325 58.000 0.034 0.000 1.149 43 F CB 0.664 39.681 39.000 0.029 0.000 1.160 43 F HN 0.251 nan 8.300 nan 0.000 0.501 44 I N 3.976 124.646 120.570 0.166 0.000 2.321 44 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 44 I C -0.080 176.109 176.117 0.120 0.000 0.998 44 I CA -1.123 60.258 61.300 0.134 0.000 1.227 44 I CB 1.403 39.450 38.000 0.079 0.000 1.368 44 I HN 0.332 nan 8.210 nan 0.000 0.466 45 K N 7.139 127.619 120.400 0.133 0.000 2.349 45 K HA 0.191 4.510 4.320 -0.001 0.000 0.288 45 K C -0.345 176.244 176.600 -0.018 0.000 1.058 45 K CA -0.004 56.331 56.287 0.079 0.000 0.953 45 K CB 0.391 32.964 32.500 0.121 0.000 0.997 45 K HN 0.356 nan 8.250 nan 0.000 0.477 46 K N 3.588 123.978 120.400 -0.018 0.000 2.202 46 K HA 0.175 4.494 4.320 -0.001 0.000 0.264 46 K C 0.001 176.541 176.600 -0.100 0.000 1.010 46 K CA -0.420 55.834 56.287 -0.053 0.000 0.940 46 K CB 0.663 33.150 32.500 -0.023 0.000 0.983 46 K HN 0.517 nan 8.250 nan 0.000 0.475 47 R N 1.798 122.226 120.500 -0.121 0.000 2.623 47 R HA 0.004 4.344 4.340 -0.001 0.000 0.271 47 R C 1.379 177.638 176.300 -0.068 0.000 1.043 47 R CA -0.120 55.909 56.100 -0.119 0.000 1.083 47 R CB 0.439 30.673 30.300 -0.110 0.000 0.974 47 R HN 0.474 nan 8.270 nan 0.000 0.436 48 R N 1.668 122.134 120.500 -0.057 0.000 2.075 48 R HA 0.027 4.366 4.340 -0.001 0.000 0.232 48 R C 0.592 176.875 176.300 -0.028 0.000 1.126 48 R CA 1.231 57.311 56.100 -0.032 0.000 0.963 48 R CB -0.158 30.128 30.300 -0.024 0.000 0.858 48 R HN 0.453 nan 8.270 nan 0.000 0.435 49 L N -0.526 120.677 121.223 -0.033 0.000 2.323 49 L HA 0.202 4.541 4.340 -0.001 0.000 0.265 49 L C 1.650 178.501 176.870 -0.032 0.000 1.012 49 L CA -0.469 54.355 54.840 -0.027 0.000 0.820 49 L CB 1.958 44.004 42.059 -0.021 0.000 1.334 49 L HN 0.017 nan 8.230 nan 0.000 0.427 50 S N -0.925 114.760 115.700 -0.026 0.000 2.383 50 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 50 S C 1.094 175.676 174.600 -0.030 0.000 1.030 50 S CA 1.426 59.610 58.200 -0.026 0.000 1.002 50 S CB -0.244 62.944 63.200 -0.019 0.000 0.829 50 S HN 0.612 nan 8.310 nan 0.000 0.467 51 S N 1.276 116.960 115.700 -0.027 0.000 2.601 51 S HA 0.380 4.850 4.470 -0.001 0.000 0.244 51 S C 0.077 174.658 174.600 -0.030 0.000 1.001 51 S CA -0.487 57.698 58.200 -0.026 0.000 0.984 51 S CB 0.258 63.448 63.200 -0.018 0.000 0.842 51 S HN 0.412 nan 8.310 nan 0.000 0.474 52 S N 1.766 117.441 115.700 -0.041 0.000 2.558 52 S HA 0.008 4.478 4.470 -0.001 0.000 0.291 52 S C 1.630 176.198 174.600 -0.053 0.000 1.306 52 S CA -0.303 57.869 58.200 -0.046 0.000 1.056 52 S CB 0.713 63.876 63.200 -0.062 0.000 0.836 52 S HN 0.417 nan 8.310 nan 0.000 0.504 53 R N 1.813 122.294 120.500 -0.031 0.000 2.081 53 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 53 R C 1.374 177.651 176.300 -0.039 0.000 1.131 53 R CA 1.678 57.771 56.100 -0.012 0.000 0.960 53 R CB -1.016 29.295 30.300 0.019 0.000 0.856 53 R HN 0.785 nan 8.270 nan 0.000 0.436 54 R N 0.090 120.541 120.500 -0.083 0.000 2.368 54 R HA 0.613 4.952 4.340 -0.001 0.000 0.302 54 R C 0.738 176.729 176.300 -0.516 0.000 1.002 54 R CA 0.023 56.004 56.100 -0.199 0.000 0.929 54 R CB 0.352 30.651 30.300 -0.002 0.000 1.073 54 R HN 0.912 nan 8.270 nan 0.000 0.464 55 G N -0.320 107.681 108.800 -1.331 0.000 2.555 55 G HA2 0.131 4.090 3.960 -0.001 0.000 0.686 55 G HA3 0.131 4.090 3.960 -0.001 0.000 0.686 55 G C -0.861 173.577 174.900 -0.770 0.000 1.275 55 G CA -0.373 44.108 45.100 -1.031 0.000 0.871 55 G HN 1.327 nan 8.290 nan 0.000 0.603 56 V N 1.280 120.957 119.914 -0.395 0.000 2.465 56 V HA 0.584 4.703 4.120 -0.001 0.000 0.279 56 V C 1.343 177.370 176.094 -0.111 0.000 1.045 56 V CA 0.181 62.385 62.300 -0.160 0.000 0.938 56 V CB 1.310 33.121 31.823 -0.019 0.000 0.986 56 V HN 1.720 nan 8.190 nan 0.000 0.467 57 S N 4.299 119.956 115.700 -0.071 0.000 2.558 57 S HA 0.049 4.518 4.470 -0.001 0.000 0.288 57 S C 1.069 175.648 174.600 -0.035 0.000 1.318 57 S CA -0.143 58.028 58.200 -0.049 0.000 1.056 57 S CB 0.601 63.787 63.200 -0.024 0.000 0.853 57 S HN 0.730 nan 8.310 nan 0.000 0.505 58 R N 2.156 122.635 120.500 -0.034 0.000 2.127 58 R HA -0.071 4.268 4.340 -0.001 0.000 0.238 58 R C 2.554 178.841 176.300 -0.022 0.000 1.134 58 R CA 2.209 58.293 56.100 -0.027 0.000 0.975 58 R CB -1.314 28.971 30.300 -0.025 0.000 0.865 58 R HN 0.928 nan 8.270 nan 0.000 0.447 59 E N 0.976 121.165 120.200 -0.019 0.000 2.058 59 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 59 E C 1.798 178.383 176.600 -0.026 0.000 0.997 59 E CA 1.597 57.986 56.400 -0.018 0.000 0.801 59 E CB -0.834 28.863 29.700 -0.005 0.000 0.746 59 E HN 0.763 nan 8.360 nan 0.000 0.450 60 E N -0.264 119.927 120.200 -0.016 0.000 2.085 60 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 60 E C 2.209 178.798 176.600 -0.017 0.000 0.994 60 E CA 1.481 57.871 56.400 -0.016 0.000 0.801 60 E CB -0.275 29.433 29.700 0.012 0.000 0.743 60 E HN 0.642 nan 8.360 nan 0.000 0.453 61 I N 0.408 120.970 120.570 -0.014 0.000 2.163 61 I HA -0.232 3.937 4.170 -0.001 0.000 0.240 61 I C 2.744 178.847 176.117 -0.022 0.000 1.081 61 I CA 1.403 62.696 61.300 -0.011 0.000 1.353 61 I CB -0.456 37.537 38.000 -0.011 0.000 1.054 61 I HN 0.119 nan 8.210 nan 0.000 0.407 62 E N 1.131 121.314 120.200 -0.029 0.000 2.077 62 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 62 E C 2.322 178.898 176.600 -0.039 0.000 0.989 62 E CA 1.574 57.953 56.400 -0.034 0.000 0.800 62 E CB -0.348 29.333 29.700 -0.032 0.000 0.746 62 E HN 0.421 nan 8.360 nan 0.000 0.452 63 R N 0.079 120.550 120.500 -0.048 0.000 2.073 63 R HA -0.180 4.159 4.340 -0.001 0.000 0.234 63 R C 2.638 178.909 176.300 -0.048 0.000 1.134 63 R CA 2.105 58.165 56.100 -0.067 0.000 0.952 63 R CB -0.434 29.790 30.300 -0.127 0.000 0.850 63 R HN 0.503 nan 8.270 nan 0.000 0.433 64 E N -0.226 119.956 120.200 -0.029 0.000 2.051 64 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 64 E C 1.879 178.468 176.600 -0.018 0.000 0.991 64 E CA 1.692 58.098 56.400 0.009 0.000 0.799 64 E CB 0.034 29.758 29.700 0.039 0.000 0.748 64 E HN 0.223 nan 8.360 nan 0.000 0.449 65 V N 1.923 121.819 119.914 -0.030 0.000 2.287 65 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 65 V C 2.113 178.174 176.094 -0.056 0.000 1.053 65 V CA 2.017 64.289 62.300 -0.047 0.000 1.027 65 V CB -0.673 31.120 31.823 -0.050 0.000 0.646 65 V HN 0.347 nan 8.190 nan 0.000 0.447 66 N N -0.015 118.657 118.700 -0.047 0.000 2.188 66 N HA -0.052 4.688 4.740 -0.001 0.000 0.184 66 N C 1.765 177.249 175.510 -0.044 0.000 1.018 66 N CA 1.425 54.449 53.050 -0.043 0.000 0.858 66 N CB -0.295 38.171 38.487 -0.035 0.000 0.989 66 N HN 0.436 nan 8.380 nan 0.000 0.426 67 I N 0.923 121.466 120.570 -0.045 0.000 2.179 67 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 67 I C 2.035 178.075 176.117 -0.128 0.000 1.088 67 I CA 0.878 62.147 61.300 -0.052 0.000 1.357 67 I CB -0.211 37.787 38.000 -0.003 0.000 1.051 67 I HN 0.052 nan 8.210 nan 0.000 0.409 68 L N 0.093 121.209 121.223 -0.178 0.000 2.083 68 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 68 L C 2.659 179.455 176.870 -0.123 0.000 1.083 68 L CA 1.315 56.017 54.840 -0.229 0.000 0.752 68 L CB -0.519 41.425 42.059 -0.193 0.000 0.899 68 L HN 0.174 nan 8.230 nan 0.000 0.433 69 R N 0.189 120.640 120.500 -0.082 0.000 2.148 69 R HA -0.154 4.185 4.340 -0.001 0.000 0.227 69 R C 2.008 178.291 176.300 -0.028 0.000 1.103 69 R CA 1.347 57.415 56.100 -0.054 0.000 0.983 69 R CB -0.125 30.143 30.300 -0.053 0.000 0.874 69 R HN 0.576 nan 8.270 nan 0.000 0.451 70 E N 0.350 120.538 120.200 -0.020 0.000 2.442 70 E HA 0.008 4.358 4.350 -0.001 0.000 0.195 70 E C 0.256 176.903 176.600 0.078 0.000 1.030 70 E CA 0.240 56.651 56.400 0.019 0.000 0.869 70 E CB 0.205 29.912 29.700 0.013 0.000 0.857 70 E HN 0.218 nan 8.360 nan 0.000 0.505 71 I N 1.567 122.175 120.570 0.063 0.000 2.365 71 I HA 0.373 4.542 4.170 -0.001 0.000 0.291 71 I C 0.280 176.427 176.117 0.050 0.000 1.004 71 I CA -0.280 61.113 61.300 0.155 0.000 1.311 71 I CB 1.530 39.555 38.000 0.041 0.000 1.401 71 I HN 0.111 nan 8.210 nan 0.000 0.491 72 R N 5.605 126.132 120.500 0.045 0.000 2.487 72 R HA 0.469 4.808 4.340 -0.001 0.000 0.288 72 R C -1.270 174.852 176.300 -0.296 0.000 1.394 72 R CA -0.614 55.445 56.100 -0.069 0.000 1.155 72 R CB 0.598 30.915 30.300 0.027 0.000 1.156 72 R HN 0.774 nan 8.270 nan 0.000 0.553 73 H N 3.949 122.762 119.070 -0.427 0.000 2.954 73 H HA 0.385 4.940 4.556 -0.001 0.000 0.361 73 H C -2.289 172.911 175.328 -0.214 0.000 1.122 73 H CA -1.795 53.975 56.048 -0.463 0.000 1.217 73 H CB 3.128 32.400 29.762 -0.817 0.000 1.776 73 H HN 0.296 nan 8.280 nan 0.000 0.533 74 P HA -0.056 nan 4.420 nan 0.000 0.225 74 P C 0.032 177.328 177.300 -0.007 0.000 1.148 74 P CA 1.027 64.002 63.100 -0.209 0.000 0.779 74 P CB 0.338 31.883 31.700 -0.257 0.000 0.780 75 N N -0.720 118.121 118.700 0.236 0.000 2.251 75 N HA 0.237 4.977 4.740 -0.001 0.000 0.217 75 N C 0.004 175.624 175.510 0.183 0.000 1.124 75 N CA -0.086 53.098 53.050 0.223 0.000 0.843 75 N CB 0.201 38.836 38.487 0.246 0.000 1.024 75 N HN 0.167 nan 8.380 nan 0.000 0.501 76 I N 0.604 121.267 120.570 0.155 0.000 2.582 76 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 76 I C -0.353 175.806 176.117 0.070 0.000 1.066 76 I CA -1.055 60.322 61.300 0.128 0.000 1.053 76 I CB 2.488 40.536 38.000 0.079 0.000 1.241 76 I HN -0.023 nan 8.210 nan 0.000 0.421 77 I N 4.696 125.325 120.570 0.099 0.000 2.815 77 I HA 0.007 4.177 4.170 -0.001 0.000 0.291 77 I C 0.623 176.748 176.117 0.012 0.000 1.209 77 I CA 0.518 61.860 61.300 0.070 0.000 1.431 77 I CB 0.862 38.932 38.000 0.117 0.000 1.351 77 I HN 0.733 nan 8.210 nan 0.000 0.585 78 T N 5.856 120.430 114.554 0.033 0.000 2.907 78 T HA 0.444 4.794 4.350 -0.001 0.000 0.284 78 T C -0.495 174.237 174.700 0.053 0.000 1.004 78 T CA -0.904 61.213 62.100 0.029 0.000 1.063 78 T CB 1.642 70.542 68.868 0.054 0.000 0.992 78 T HN 0.447 nan 8.240 nan 0.000 0.483 79 L N 2.089 123.326 121.223 0.023 0.000 2.272 79 L HA 0.446 4.785 4.340 -0.001 0.000 0.289 79 L C 0.688 177.585 176.870 0.044 0.000 1.032 79 L CA -0.247 54.604 54.840 0.019 0.000 0.810 79 L CB 0.978 43.015 42.059 -0.036 0.000 1.205 79 L HN 0.939 nan 8.230 nan 0.000 0.422 80 H N 2.424 121.459 119.070 -0.057 0.000 2.418 80 H HA 0.324 4.879 4.556 -0.001 0.000 0.300 80 H C -0.242 175.015 175.328 -0.119 0.000 1.041 80 H CA 1.038 57.034 56.048 -0.088 0.000 1.364 80 H CB 0.600 30.231 29.762 -0.219 0.000 1.439 80 H HN 0.742 nan 8.280 nan 0.000 0.540 81 D N -1.392 118.890 120.400 -0.197 0.000 2.692 81 D HA 0.296 4.935 4.640 -0.001 0.000 0.290 81 D C -1.516 174.676 176.300 -0.180 0.000 1.281 81 D CA -0.318 53.535 54.000 -0.245 0.000 0.804 81 D CB 1.480 42.153 40.800 -0.211 0.000 1.331 81 D HN -0.028 nan 8.370 nan 0.000 0.432 82 I N 1.221 121.624 120.570 -0.278 0.000 2.619 82 I HA 0.633 4.803 4.170 -0.001 0.000 0.292 82 I C -0.664 175.197 176.117 -0.427 0.000 1.100 82 I CA -0.715 60.455 61.300 -0.216 0.000 1.043 82 I CB 1.258 39.152 38.000 -0.176 0.000 1.239 82 I HN 0.349 nan 8.210 nan 0.000 0.420 83 F N 1.762 121.636 119.950 -0.126 0.000 2.593 83 F HA 0.761 5.288 4.527 -0.001 0.000 0.320 83 F C 0.092 175.843 175.800 -0.082 0.000 1.060 83 F CA -0.633 57.317 58.000 -0.083 0.000 0.940 83 F CB 1.936 40.891 39.000 -0.075 0.000 1.268 83 F HN 0.597 nan 8.300 nan 0.000 0.475 84 E N 1.559 121.843 120.200 0.139 0.000 2.321 84 E HA 0.352 4.701 4.350 -0.001 0.000 0.281 84 E C -1.693 174.958 176.600 0.084 0.000 0.910 84 E CA -0.704 55.738 56.400 0.069 0.000 0.770 84 E CB 1.688 31.399 29.700 0.017 0.000 1.225 84 E HN 0.722 nan 8.360 nan 0.000 0.417 85 N N 2.659 121.402 118.700 0.073 0.000 3.184 85 N HA 0.271 5.011 4.740 -0.001 0.000 0.353 85 N C 0.467 176.004 175.510 0.046 0.000 1.441 85 N CA -0.632 52.456 53.050 0.064 0.000 0.723 85 N CB 0.105 38.637 38.487 0.076 0.000 1.547 85 N HN 0.307 nan 8.380 nan 0.000 0.624 86 K N -1.139 119.285 120.400 0.040 0.000 2.097 86 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 86 K C 1.338 177.955 176.600 0.028 0.000 1.049 86 K CA 2.335 58.639 56.287 0.028 0.000 0.933 86 K CB -0.656 31.859 32.500 0.024 0.000 0.717 86 K HN 0.813 nan 8.250 nan 0.000 0.442 87 T N -3.582 110.997 114.554 0.042 0.000 2.990 87 T HA 0.200 4.549 4.350 -0.001 0.000 0.249 87 T C -0.138 174.597 174.700 0.058 0.000 1.039 87 T CA -0.223 61.903 62.100 0.043 0.000 1.036 87 T CB 0.235 69.134 68.868 0.051 0.000 0.994 87 T HN -0.041 nan 8.240 nan 0.000 0.489 88 D N 0.113 120.561 120.400 0.079 0.000 2.601 88 D HA 0.619 5.259 4.640 -0.001 0.000 0.230 88 D C -1.493 174.842 176.300 0.057 0.000 1.106 88 D CA -0.579 53.480 54.000 0.097 0.000 0.873 88 D CB 2.760 43.680 40.800 0.199 0.000 1.515 88 D HN -0.014 nan 8.370 nan 0.000 0.468 89 V N 1.664 121.599 119.914 0.035 0.000 2.398 89 V HA 0.447 4.566 4.120 -0.001 0.000 0.286 89 V C -0.418 175.643 176.094 -0.054 0.000 1.026 89 V CA -0.671 61.628 62.300 -0.002 0.000 0.868 89 V CB 1.619 33.437 31.823 -0.008 0.000 0.982 89 V HN 0.348 nan 8.190 nan 0.000 0.443 90 V N 6.574 126.419 119.914 -0.116 0.000 2.357 90 V HA 0.438 4.557 4.120 -0.001 0.000 0.284 90 V C -0.146 175.843 176.094 -0.175 0.000 1.018 90 V CA -0.498 61.618 62.300 -0.307 0.000 0.841 90 V CB 1.428 32.896 31.823 -0.593 0.000 0.991 90 V HN 0.619 nan 8.190 nan 0.000 0.437 91 L N 5.637 126.763 121.223 -0.162 0.000 2.276 91 L HA 0.502 4.841 4.340 -0.001 0.000 0.286 91 L C -0.415 176.373 176.870 -0.137 0.000 1.061 91 L CA -0.538 54.239 54.840 -0.106 0.000 0.807 91 L CB 1.265 43.294 42.059 -0.051 0.000 1.177 91 L HN 0.420 nan 8.230 nan 0.000 0.429 92 I N 5.543 126.023 120.570 -0.150 0.000 2.291 92 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 92 I C 0.112 176.191 176.117 -0.064 0.000 1.064 92 I CA -0.018 61.155 61.300 -0.212 0.000 1.269 92 I CB 0.623 38.363 38.000 -0.434 0.000 1.418 92 I HN 0.479 nan 8.210 nan 0.000 0.485 93 L N 4.462 125.709 121.223 0.040 0.000 2.322 93 L HA 0.426 4.766 4.340 -0.001 0.000 0.269 93 L C 0.769 177.788 176.870 0.247 0.000 1.012 93 L CA -0.911 54.000 54.840 0.118 0.000 0.815 93 L CB 1.680 43.792 42.059 0.088 0.000 1.295 93 L HN 0.517 nan 8.230 nan 0.000 0.438 94 E N 1.480 121.811 120.200 0.219 0.000 2.529 94 E HA -0.030 4.319 4.350 -0.001 0.000 0.259 94 E C -0.903 175.762 176.600 0.109 0.000 0.966 94 E CA -0.419 56.085 56.400 0.173 0.000 0.937 94 E CB 0.756 30.517 29.700 0.103 0.000 0.923 94 E HN 0.283 nan 8.360 nan 0.000 0.468 95 L N 5.627 126.874 121.223 0.040 0.000 2.331 95 L HA 0.237 4.577 4.340 -0.001 0.000 0.278 95 L C -1.174 175.705 176.870 0.014 0.000 1.106 95 L CA -0.183 54.673 54.840 0.027 0.000 0.824 95 L CB 1.333 43.381 42.059 -0.020 0.000 1.142 95 L HN 0.320 nan 8.230 nan 0.000 0.443 96 V N 4.843 124.777 119.914 0.034 0.000 2.443 96 V HA 0.376 4.496 4.120 -0.001 0.000 0.293 96 V C 0.440 176.555 176.094 0.034 0.000 1.021 96 V CA -0.265 62.053 62.300 0.030 0.000 0.848 96 V CB 1.236 33.085 31.823 0.043 0.000 0.998 96 V HN 0.888 nan 8.190 nan 0.000 0.424 97 S N 2.803 118.519 115.700 0.026 0.000 2.539 97 S HA 0.135 4.604 4.470 -0.001 0.000 0.221 97 S C 1.696 176.320 174.600 0.040 0.000 0.987 97 S CA 0.493 58.711 58.200 0.031 0.000 0.929 97 S CB 0.855 64.067 63.200 0.019 0.000 0.832 97 S HN 0.957 nan 8.310 nan 0.000 0.492 98 G N 1.310 110.136 108.800 0.043 0.000 3.141 98 G HA2 0.492 4.452 3.960 -0.001 0.000 0.218 98 G HA3 0.492 4.452 3.960 -0.001 0.000 0.218 98 G C 0.747 175.694 174.900 0.078 0.000 1.170 98 G CA 0.115 45.249 45.100 0.057 0.000 0.769 98 G HN 0.728 nan 8.290 nan 0.000 0.546 99 G N -0.101 108.742 108.800 0.073 0.000 2.828 99 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.463 99 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.463 99 G C -0.370 174.582 174.900 0.087 0.000 1.394 99 G CA -0.574 44.578 45.100 0.088 0.000 0.862 99 G HN 0.438 nan 8.290 nan 0.000 0.540 100 E N -0.577 119.686 120.200 0.106 0.000 2.366 100 E HA 0.334 4.683 4.350 -0.001 0.000 0.266 100 E C 1.498 178.168 176.600 0.116 0.000 1.051 100 E CA -0.455 56.007 56.400 0.103 0.000 0.884 100 E CB 1.229 31.011 29.700 0.136 0.000 1.006 100 E HN 0.553 nan 8.360 nan 0.000 0.417 101 L N 3.517 124.763 121.223 0.039 0.000 2.079 101 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 101 L C 1.720 178.644 176.870 0.090 0.000 1.081 101 L CA 1.619 56.436 54.840 -0.039 0.000 0.752 101 L CB -0.555 41.377 42.059 -0.213 0.000 0.896 101 L HN 0.711 nan 8.230 nan 0.000 0.433 102 F N 0.544 120.487 119.950 -0.012 0.000 2.091 102 F HA -0.309 4.218 4.527 -0.001 0.000 0.299 102 F C 2.187 178.014 175.800 0.045 0.000 1.103 102 F CA 2.333 60.343 58.000 0.018 0.000 1.228 102 F CB -0.302 38.705 39.000 0.012 0.000 0.984 102 F HN 0.246 nan 8.300 nan 0.000 0.477 103 D N -0.452 120.099 120.400 0.252 0.000 2.149 103 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 103 D C 2.109 178.455 176.300 0.075 0.000 0.972 103 D CA 1.134 55.220 54.000 0.143 0.000 0.835 103 D CB -0.658 40.266 40.800 0.207 0.000 0.966 103 D HN 0.363 nan 8.370 nan 0.000 0.476 104 F N 1.803 121.742 119.950 -0.018 0.000 2.095 104 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 104 F C 2.192 177.955 175.800 -0.062 0.000 1.104 104 F CA 1.229 59.218 58.000 -0.019 0.000 1.232 104 F CB -0.271 38.730 39.000 0.001 0.000 0.987 104 F HN -0.148 nan 8.300 nan 0.000 0.475 105 L N -0.278 120.950 121.223 0.009 0.000 2.093 105 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 105 L C 2.781 179.522 176.870 -0.215 0.000 1.085 105 L CA 0.957 55.731 54.840 -0.110 0.000 0.755 105 L CB -1.224 40.775 42.059 -0.100 0.000 0.904 105 L HN 0.252 nan 8.230 nan 0.000 0.435 106 A N 0.029 122.691 122.820 -0.265 0.000 1.908 106 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 106 A C 2.321 179.794 177.584 -0.185 0.000 1.181 106 A CA 2.154 54.036 52.037 -0.259 0.000 0.627 106 A CB -0.636 18.201 19.000 -0.272 0.000 0.818 106 A HN 0.349 nan 8.150 nan 0.000 0.445 107 E N -0.167 119.915 120.200 -0.195 0.000 2.107 107 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 107 E C 1.925 178.393 176.600 -0.219 0.000 0.982 107 E CA 1.353 57.640 56.400 -0.188 0.000 0.809 107 E CB -0.294 29.289 29.700 -0.196 0.000 0.756 107 E HN 0.610 nan 8.360 nan 0.000 0.459 108 K N -0.513 119.706 120.400 -0.302 0.000 2.365 108 K HA 0.058 4.378 4.320 -0.001 0.000 0.197 108 K C 1.300 177.808 176.600 -0.153 0.000 1.042 108 K CA 0.976 57.107 56.287 -0.259 0.000 0.987 108 K CB 0.060 32.351 32.500 -0.349 0.000 0.779 108 K HN 0.422 nan 8.250 nan 0.000 0.484 109 E N -0.459 119.654 120.200 -0.145 0.000 4.540 109 E HA -0.228 4.122 4.350 -0.001 0.000 0.175 109 E C -0.048 176.492 176.600 -0.099 0.000 1.236 109 E CA 1.858 58.192 56.400 -0.110 0.000 2.396 109 E CB -1.254 28.397 29.700 -0.081 0.000 1.797 109 E HN 0.419 nan 8.360 nan 0.000 0.437 110 S N -0.159 115.494 115.700 -0.078 0.000 2.570 110 S HA 0.729 5.198 4.470 -0.001 0.000 0.270 110 S C -0.754 173.837 174.600 -0.015 0.000 1.149 110 S CA -1.080 57.085 58.200 -0.059 0.000 0.837 110 S CB 2.070 65.217 63.200 -0.088 0.000 1.124 110 S HN 0.214 nan 8.310 nan 0.000 0.465 111 L N 2.188 123.429 121.223 0.031 0.000 2.344 111 L HA 0.601 4.940 4.340 -0.001 0.000 0.272 111 L C 1.035 177.950 176.870 0.075 0.000 1.035 111 L CA -0.892 54.003 54.840 0.091 0.000 0.807 111 L CB 1.949 44.119 42.059 0.186 0.000 1.237 111 L HN 1.037 nan 8.230 nan 0.000 0.442 112 T N -2.541 112.057 114.554 0.073 0.000 2.802 112 T HA 0.050 4.400 4.350 -0.001 0.000 0.305 112 T C 0.895 175.661 174.700 0.110 0.000 1.053 112 T CA -0.378 61.764 62.100 0.069 0.000 1.058 112 T CB 0.865 69.760 68.868 0.044 0.000 0.988 112 T HN 0.671 nan 8.240 nan 0.000 0.539 113 E N 0.511 120.796 120.200 0.142 0.000 2.110 113 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 113 E C 1.672 178.282 176.600 0.016 0.000 0.988 113 E CA 1.329 57.871 56.400 0.236 0.000 0.804 113 E CB -0.072 29.857 29.700 0.381 0.000 0.745 113 E HN 0.655 nan 8.360 nan 0.000 0.458 114 D N 0.814 121.202 120.400 -0.019 0.000 2.097 114 D HA -0.145 4.494 4.640 -0.001 0.000 0.195 114 D C 1.738 177.976 176.300 -0.104 0.000 0.989 114 D CA 1.031 54.971 54.000 -0.100 0.000 0.827 114 D CB -0.155 40.604 40.800 -0.068 0.000 0.966 114 D HN 0.234 nan 8.370 nan 0.000 0.456 115 E N 0.463 120.646 120.200 -0.027 0.000 2.077 115 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 115 E C 2.077 178.714 176.600 0.061 0.000 0.989 115 E CA 1.013 57.411 56.400 -0.003 0.000 0.800 115 E CB -0.040 29.727 29.700 0.111 0.000 0.746 115 E HN 0.197 nan 8.360 nan 0.000 0.452 116 A N 1.135 124.022 122.820 0.111 0.000 1.898 116 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 116 A C 2.472 180.043 177.584 -0.021 0.000 1.181 116 A CA 2.117 54.258 52.037 0.174 0.000 0.620 116 A CB -1.096 18.052 19.000 0.246 0.000 0.819 116 A HN 0.408 nan 8.150 nan 0.000 0.442 117 T N -2.314 112.057 114.554 -0.305 0.000 2.867 117 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 117 T C 1.834 176.362 174.700 -0.287 0.000 1.057 117 T CA 1.459 63.253 62.100 -0.511 0.000 1.136 117 T CB -0.409 67.945 68.868 -0.856 0.000 0.874 117 T HN 0.590 nan 8.240 nan 0.000 0.466 118 Q N -0.129 119.528 119.800 -0.238 0.000 2.084 118 Q HA -0.003 4.337 4.340 -0.001 0.000 0.202 118 Q C 1.942 177.811 176.000 -0.218 0.000 0.978 118 Q CA 1.454 57.105 55.803 -0.252 0.000 0.844 118 Q CB -0.343 28.194 28.738 -0.334 0.000 0.898 118 Q HN 0.538 nan 8.270 nan 0.000 0.426 119 F N 0.424 120.312 119.950 -0.103 0.000 2.113 119 F HA -0.143 4.383 4.527 -0.002 0.000 0.297 119 F C 2.010 177.772 175.800 -0.063 0.000 1.103 119 F CA 0.935 58.888 58.000 -0.078 0.000 1.248 119 F CB -0.378 38.591 39.000 -0.052 0.000 0.999 119 F HN 0.007 nan 8.300 nan 0.000 0.475 120 L N -0.259 121.033 121.223 0.116 0.000 2.131 120 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 120 L C 2.452 179.334 176.870 0.019 0.000 1.092 120 L CA 1.101 55.978 54.840 0.061 0.000 0.759 120 L CB -0.537 41.520 42.059 -0.004 0.000 0.903 120 L HN 0.031 nan 8.230 nan 0.000 0.435 121 K N 0.478 120.851 120.400 -0.045 0.000 2.063 121 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 121 K C 2.028 178.634 176.600 0.011 0.000 1.048 121 K CA 1.663 57.927 56.287 -0.038 0.000 0.928 121 K CB -0.129 32.322 32.500 -0.082 0.000 0.713 121 K HN 0.343 nan 8.250 nan 0.000 0.442 122 Q N -0.336 119.480 119.800 0.026 0.000 2.049 122 Q HA -0.021 4.318 4.340 -0.001 0.000 0.198 122 Q C 2.245 178.287 176.000 0.071 0.000 0.971 122 Q CA 1.623 57.462 55.803 0.059 0.000 0.833 122 Q CB -0.136 28.639 28.738 0.062 0.000 0.896 122 Q HN 0.320 nan 8.270 nan 0.000 0.434 123 I N 0.817 121.428 120.570 0.068 0.000 2.163 123 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 123 I C 2.163 178.295 176.117 0.025 0.000 1.085 123 I CA 1.223 62.547 61.300 0.041 0.000 1.347 123 I CB -0.264 37.764 38.000 0.047 0.000 1.044 123 I HN 0.184 nan 8.210 nan 0.000 0.408 124 L N 0.029 121.283 121.223 0.052 0.000 2.093 124 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 124 L C 2.109 179.008 176.870 0.049 0.000 1.085 124 L CA 1.054 55.928 54.840 0.058 0.000 0.755 124 L CB -0.689 41.431 42.059 0.101 0.000 0.904 124 L HN 0.253 nan 8.230 nan 0.000 0.435 125 D N 0.241 120.670 120.400 0.048 0.000 2.117 125 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 125 D C 2.145 178.400 176.300 -0.074 0.000 0.987 125 D CA 1.553 55.593 54.000 0.068 0.000 0.829 125 D CB -0.302 40.590 40.800 0.153 0.000 0.961 125 D HN 0.320 nan 8.370 nan 0.000 0.460 126 G N 0.545 109.261 108.800 -0.140 0.000 2.418 126 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 126 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 126 G C 1.842 176.661 174.900 -0.135 0.000 1.158 126 G CA 0.699 45.608 45.100 -0.317 0.000 0.771 126 G HN 0.241 nan 8.290 nan 0.000 0.545 127 V N 0.552 120.407 119.914 -0.098 0.000 2.515 127 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 127 V C 2.446 178.398 176.094 -0.236 0.000 1.058 127 V CA 1.871 64.047 62.300 -0.206 0.000 1.064 127 V CB -0.598 31.051 31.823 -0.289 0.000 0.675 127 V HN 0.566 nan 8.190 nan 0.000 0.461 128 H N -0.793 118.184 119.070 -0.155 0.000 2.352 128 H HA -0.258 4.297 4.556 -0.001 0.000 0.299 128 H C 2.311 177.646 175.328 0.011 0.000 1.097 128 H CA 2.508 58.525 56.048 -0.051 0.000 1.311 128 H CB -0.168 29.601 29.762 0.013 0.000 1.377 128 H HN 0.523 nan 8.280 nan 0.000 0.504 129 Y N 1.245 121.520 120.300 -0.042 0.000 2.128 129 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 129 Y C 2.759 178.634 175.900 -0.042 0.000 1.154 129 Y CA 1.757 59.824 58.100 -0.054 0.000 1.149 129 Y CB -0.521 37.841 38.460 -0.164 0.000 0.976 129 Y HN 0.107 nan 8.280 nan 0.000 0.505 130 L N -0.832 120.470 121.223 0.132 0.000 2.012 130 L HA -0.310 4.029 4.340 -0.001 0.000 0.210 130 L C 2.439 179.379 176.870 0.116 0.000 1.073 130 L CA 1.952 56.880 54.840 0.147 0.000 0.748 130 L CB -0.902 41.304 42.059 0.245 0.000 0.891 130 L HN 0.393 nan 8.230 nan 0.000 0.431 131 H N -1.332 117.689 119.070 -0.082 0.000 2.423 131 H HA -0.099 4.456 4.556 -0.001 0.000 0.297 131 H C 2.516 177.743 175.328 -0.168 0.000 1.075 131 H CA 0.795 56.777 56.048 -0.109 0.000 1.342 131 H CB 0.251 29.960 29.762 -0.088 0.000 1.395 131 H HN 0.282 nan 8.280 nan 0.000 0.530 132 S N 0.561 116.175 115.700 -0.142 0.000 2.399 132 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 132 S C 1.665 176.168 174.600 -0.162 0.000 1.022 132 S CA 1.152 59.224 58.200 -0.214 0.000 0.983 132 S CB -0.012 62.990 63.200 -0.330 0.000 0.803 132 S HN 0.422 nan 8.310 nan 0.000 0.480 133 K N 0.353 120.654 120.400 -0.165 0.000 2.404 133 K HA 0.208 4.528 4.320 -0.001 0.000 0.194 133 K C -0.127 176.438 176.600 -0.059 0.000 1.023 133 K CA -0.087 56.129 56.287 -0.119 0.000 1.094 133 K CB 0.307 32.723 32.500 -0.140 0.000 0.841 133 K HN -0.022 nan 8.250 nan 0.000 0.523 134 R N 0.100 120.568 120.500 -0.054 0.000 3.656 134 R HA -0.173 4.166 4.340 -0.001 0.000 0.297 134 R C -0.616 175.663 176.300 -0.036 0.000 1.166 134 R CA 0.682 56.746 56.100 -0.059 0.000 0.799 134 R CB -3.040 27.231 30.300 -0.048 0.000 1.285 134 R HN 0.276 nan 8.270 nan 0.000 0.477 135 I N 0.974 121.551 120.570 0.012 0.000 2.315 135 I HA 0.398 4.568 4.170 -0.001 0.000 0.291 135 I C 0.915 177.061 176.117 0.048 0.000 1.006 135 I CA -0.460 60.875 61.300 0.058 0.000 1.265 135 I CB 1.678 39.756 38.000 0.130 0.000 1.387 135 I HN 0.173 nan 8.210 nan 0.000 0.475 136 A N 5.359 128.114 122.820 -0.107 0.000 2.290 136 A HA 0.241 4.561 4.320 -0.001 0.000 0.310 136 A C 0.836 178.285 177.584 -0.225 0.000 1.202 136 A CA -0.374 51.450 52.037 -0.355 0.000 0.837 136 A CB 0.295 18.644 19.000 -1.086 0.000 1.139 136 A HN 0.876 nan 8.150 nan 0.000 0.509 137 H N 2.230 121.189 119.070 -0.185 0.000 2.363 137 H HA -0.115 4.440 4.556 -0.001 0.000 0.301 137 H C 0.133 175.464 175.328 0.005 0.000 1.074 137 H CA 2.293 58.261 56.048 -0.133 0.000 1.354 137 H CB -0.048 29.588 29.762 -0.211 0.000 1.397 137 H HN 0.834 nan 8.280 nan 0.000 0.516 138 F N -0.494 119.576 119.950 0.200 0.000 2.748 138 F HA -0.226 4.300 4.527 -0.001 0.000 0.370 138 F C 0.337 176.225 175.800 0.146 0.000 0.620 138 F CA 1.303 59.380 58.000 0.129 0.000 1.233 138 F CB -1.538 37.503 39.000 0.068 0.000 1.708 138 F HN 0.311 nan 8.300 nan 0.000 0.298 139 D N 0.672 121.355 120.400 0.471 0.000 3.007 139 D HA 0.320 4.959 4.640 -0.001 0.000 0.363 139 D C -0.226 176.161 176.300 0.146 0.000 1.474 139 D CA -0.001 54.164 54.000 0.275 0.000 0.767 139 D CB -0.001 40.893 40.800 0.157 0.000 1.227 139 D HN 0.095 nan 8.370 nan 0.000 0.471 140 L N 1.782 123.008 121.223 0.006 0.000 2.410 140 L HA 0.328 4.668 4.340 -0.001 0.000 0.273 140 L C 0.521 177.193 176.870 -0.330 0.000 1.152 140 L CA 0.392 55.075 54.840 -0.263 0.000 0.855 140 L CB 0.410 42.350 42.059 -0.198 0.000 1.129 140 L HN 0.106 nan 8.230 nan 0.000 0.463 141 K N 2.008 122.142 120.400 -0.444 0.000 2.685 141 K HA 0.347 4.667 4.320 -0.001 0.000 0.290 141 K C -2.847 173.540 176.600 -0.355 0.000 1.018 141 K CA -1.396 54.429 56.287 -0.771 0.000 0.860 141 K CB 1.043 32.761 32.500 -1.304 0.000 1.498 141 K HN -0.100 nan 8.250 nan 0.000 0.390 142 P HA -0.129 nan 4.420 nan 0.000 0.220 142 P C 0.207 177.521 177.300 0.022 0.000 1.148 142 P CA 1.263 64.355 63.100 -0.015 0.000 0.803 142 P CB 0.148 31.936 31.700 0.148 0.000 0.782 143 E N -1.049 119.131 120.200 -0.034 0.000 2.268 143 E HA -0.085 4.265 4.350 -0.001 0.000 0.195 143 E C 0.899 177.459 176.600 -0.068 0.000 0.995 143 E CA 0.740 57.091 56.400 -0.082 0.000 0.836 143 E CB -0.632 28.930 29.700 -0.229 0.000 0.763 143 E HN 0.219 nan 8.360 nan 0.000 0.491 144 N N 0.117 118.760 118.700 -0.094 0.000 2.279 144 N HA 0.197 4.936 4.740 -0.001 0.000 0.226 144 N C -0.799 174.675 175.510 -0.061 0.000 1.126 144 N CA 0.148 53.161 53.050 -0.062 0.000 0.846 144 N CB 0.618 39.065 38.487 -0.067 0.000 1.050 144 N HN 0.115 nan 8.380 nan 0.000 0.502 145 I N 0.951 121.491 120.570 -0.051 0.000 2.439 145 I HA 0.310 4.479 4.170 -0.001 0.000 0.285 145 I C -0.524 175.586 176.117 -0.011 0.000 1.021 145 I CA -0.433 60.842 61.300 -0.041 0.000 1.091 145 I CB 1.518 39.469 38.000 -0.083 0.000 1.242 145 I HN -0.276 nan 8.210 nan 0.000 0.439 146 M N 6.229 125.839 119.600 0.018 0.000 2.404 146 M HA 0.491 4.971 4.480 -0.001 0.000 0.338 146 M C -0.753 175.563 176.300 0.026 0.000 1.150 146 M CA -0.885 54.433 55.300 0.030 0.000 1.016 146 M CB 1.916 34.545 32.600 0.048 0.000 1.672 146 M HN 0.262 nan 8.290 nan 0.000 0.448 147 L N 2.416 123.652 121.223 0.022 0.000 2.307 147 L HA 0.268 4.607 4.340 -0.001 0.000 0.282 147 L C 1.124 178.005 176.870 0.019 0.000 1.051 147 L CA -0.034 54.814 54.840 0.014 0.000 0.804 147 L CB 0.789 42.838 42.059 -0.016 0.000 1.197 147 L HN 0.612 nan 8.230 nan 0.000 0.431 148 L N 1.066 122.294 121.223 0.010 0.000 2.072 148 L HA 0.045 4.384 4.340 -0.001 0.000 0.205 148 L C 0.424 177.297 176.870 0.006 0.000 1.079 148 L CA 1.399 56.242 54.840 0.005 0.000 0.752 148 L CB -0.257 41.798 42.059 -0.006 0.000 0.906 148 L HN 0.638 nan 8.230 nan 0.000 0.436 149 D N -1.286 119.115 120.400 0.002 0.000 2.890 149 D HA 0.104 4.743 4.640 -0.001 0.000 0.233 149 D C 0.321 176.637 176.300 0.027 0.000 1.306 149 D CA -0.337 53.672 54.000 0.015 0.000 0.929 149 D CB 1.389 42.192 40.800 0.006 0.000 1.512 149 D HN 0.164 nan 8.370 nan 0.000 0.568 150 K N 2.035 122.481 120.400 0.077 0.000 2.418 150 K HA 0.112 4.431 4.320 -0.001 0.000 0.195 150 K C 0.208 176.934 176.600 0.210 0.000 1.035 150 K CA 0.244 56.632 56.287 0.169 0.000 1.003 150 K CB 0.254 32.916 32.500 0.271 0.000 0.793 150 K HN 0.066 nan 8.250 nan 0.000 0.494 151 N N 2.044 120.815 118.700 0.119 0.000 2.575 151 N HA 0.066 4.805 4.740 -0.001 0.000 0.275 151 N C -0.573 174.979 175.510 0.070 0.000 1.202 151 N CA 0.102 53.211 53.050 0.099 0.000 0.945 151 N CB 1.099 39.625 38.487 0.064 0.000 1.247 151 N HN 0.208 nan 8.380 nan 0.000 0.510 152 V N -2.917 117.041 119.914 0.074 0.000 3.130 152 V HA 0.555 4.674 4.120 -0.001 0.000 0.310 152 V C -1.919 174.193 176.094 0.031 0.000 1.158 152 V CA -1.557 60.761 62.300 0.029 0.000 1.029 152 V CB 1.983 33.800 31.823 -0.010 0.000 1.057 152 V HN -0.223 nan 8.190 nan 0.000 0.436 153 P HA 0.006 nan 4.420 nan 0.000 0.219 153 P C 0.313 177.558 177.300 -0.092 0.000 1.150 153 P CA 1.342 64.433 63.100 -0.015 0.000 0.814 153 P CB 0.086 31.768 31.700 -0.030 0.000 0.787 154 N N -0.539 118.070 118.700 -0.152 0.000 2.723 154 N HA 0.231 4.971 4.740 -0.001 0.000 0.290 154 N C -2.817 172.515 175.510 -0.298 0.000 1.882 154 N CA -2.174 50.714 53.050 -0.270 0.000 0.851 154 N CB 0.128 38.497 38.487 -0.197 0.000 1.234 154 N HN -0.076 nan 8.380 nan 0.000 0.491 155 P HA 0.201 nan 4.420 nan 0.000 0.268 155 P C -0.206 176.980 177.300 -0.190 0.000 1.205 155 P CA -0.165 62.796 63.100 -0.232 0.000 0.771 155 P CB 0.615 32.177 31.700 -0.230 0.000 0.858 156 R N 2.215 122.659 120.500 -0.092 0.000 2.490 156 R HA 0.499 4.838 4.340 -0.001 0.000 0.278 156 R C 0.333 176.643 176.300 0.016 0.000 1.069 156 R CA -0.721 55.353 56.100 -0.042 0.000 1.080 156 R CB -0.627 29.651 30.300 -0.037 0.000 1.030 156 R HN 0.526 nan 8.270 nan 0.000 0.491 157 I N -2.470 118.130 120.570 0.050 0.000 2.892 157 I HA 0.618 4.787 4.170 -0.001 0.000 0.306 157 I C -0.707 175.447 176.117 0.063 0.000 1.078 157 I CA -0.687 60.655 61.300 0.070 0.000 1.032 157 I CB 2.257 40.326 38.000 0.115 0.000 1.229 157 I HN 0.276 nan 8.210 nan 0.000 0.435 158 K N 3.908 124.345 120.400 0.062 0.000 2.482 158 K HA 0.604 4.924 4.320 -0.001 0.000 0.251 158 K C -1.439 175.215 176.600 0.090 0.000 0.936 158 K CA -0.693 55.644 56.287 0.083 0.000 0.791 158 K CB 2.344 34.893 32.500 0.081 0.000 1.213 158 K HN 0.584 nan 8.250 nan 0.000 0.428 159 L N 4.889 126.186 121.223 0.123 0.000 2.426 159 L HA 0.427 4.766 4.340 -0.001 0.000 0.271 159 L C 0.419 177.468 176.870 0.299 0.000 1.169 159 L CA -0.280 54.642 54.840 0.136 0.000 0.836 159 L CB -0.027 42.119 42.059 0.145 0.000 1.112 159 L HN 0.615 nan 8.230 nan 0.000 0.465 160 I N -2.071 118.643 120.570 0.239 0.000 3.322 160 I HA 0.603 4.772 4.170 -0.001 0.000 0.313 160 I C -1.145 175.134 176.117 0.270 0.000 1.129 160 I CA -0.878 60.613 61.300 0.318 0.000 0.963 160 I CB 2.051 40.158 38.000 0.178 0.000 1.273 160 I HN 0.400 nan 8.210 nan 0.000 0.473 161 D N 1.495 122.063 120.400 0.279 0.000 3.437 161 D HA -0.188 4.452 4.640 -0.001 0.000 0.243 161 D C -0.584 175.678 176.300 -0.062 0.000 1.104 161 D CA 0.890 54.973 54.000 0.139 0.000 1.009 161 D CB -0.958 39.889 40.800 0.079 0.000 0.937 161 D HN 0.551 nan 8.370 nan 0.000 0.417 162 F N -0.320 119.597 119.950 -0.055 0.000 2.663 162 F HA 0.302 4.828 4.527 -0.001 0.000 0.299 162 F C 2.254 177.979 175.800 -0.124 0.000 1.143 162 F CA 0.257 58.157 58.000 -0.167 0.000 1.387 162 F CB 0.435 39.393 39.000 -0.070 0.000 1.019 162 F HN 0.355 nan 8.300 nan 0.000 0.523 163 G N 0.792 109.601 108.800 0.016 0.000 2.509 163 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 163 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 163 G C 1.376 176.288 174.900 0.019 0.000 1.124 163 G CA 0.925 46.042 45.100 0.029 0.000 0.776 163 G HN 0.569 nan 8.290 nan 0.000 0.547 164 I N -2.585 117.990 120.570 0.008 0.000 4.009 164 I HA 0.655 4.824 4.170 -0.001 0.000 0.331 164 I C 0.887 177.171 176.117 0.277 0.000 1.462 164 I CA -0.847 60.533 61.300 0.134 0.000 1.117 164 I CB 0.475 38.562 38.000 0.145 0.000 1.091 164 I HN -0.012 nan 8.210 nan 0.000 0.410 165 A N 1.382 124.246 122.820 0.073 0.000 2.498 165 A HA 0.461 4.780 4.320 -0.001 0.000 0.239 165 A C -0.884 176.789 177.584 0.148 0.000 1.068 165 A CA 0.691 52.815 52.037 0.145 0.000 0.766 165 A CB -0.241 18.824 19.000 0.109 0.000 1.003 165 A HN 0.655 nan 8.150 nan 0.000 0.497 166 H N -0.288 118.901 119.070 0.199 0.000 2.930 166 H HA 0.382 4.937 4.556 -0.001 0.000 0.371 166 H C -0.457 174.935 175.328 0.106 0.000 1.169 166 H CA -0.549 55.606 56.048 0.179 0.000 1.157 166 H CB 1.503 31.431 29.762 0.277 0.000 1.789 166 H HN 0.528 nan 8.280 nan 0.000 0.547 167 K N 2.102 122.612 120.400 0.184 0.000 2.298 167 K HA 0.256 4.576 4.320 -0.001 0.000 0.280 167 K C -0.044 176.626 176.600 0.117 0.000 1.032 167 K CA -0.594 55.757 56.287 0.107 0.000 0.958 167 K CB 0.224 32.761 32.500 0.062 0.000 0.978 167 K HN 0.375 nan 8.250 nan 0.000 0.472 168 I N 2.921 123.525 120.570 0.056 0.000 2.297 168 I HA 0.344 4.514 4.170 -0.001 0.000 0.291 168 I C 0.900 177.028 176.117 0.019 0.000 1.033 168 I CA -0.421 60.903 61.300 0.041 0.000 1.253 168 I CB 0.095 38.087 38.000 -0.013 0.000 1.396 168 I HN 0.880 nan 8.210 nan 0.000 0.476 179 G N 0.628 109.425 108.800 -0.005 0.000 2.873 179 G HA2 0.510 4.470 3.960 -0.001 0.000 0.170 179 G HA3 0.510 4.470 3.960 -0.001 0.000 0.170 179 G C 0.283 175.225 174.900 0.070 0.000 1.608 179 G CA 0.512 45.645 45.100 0.055 0.000 1.084 179 G HN 1.119 nan 8.290 nan 0.000 0.563 180 T N 2.270 116.900 114.554 0.126 0.000 2.743 180 T HA 0.367 4.717 4.350 -0.001 0.000 0.293 180 T C -1.525 173.293 174.700 0.196 0.000 0.945 180 T CA -0.854 61.345 62.100 0.165 0.000 1.030 180 T CB 1.972 70.974 68.868 0.223 0.000 0.912 180 T HN 0.083 nan 8.240 nan 0.000 0.483 181 P HA -0.177 nan 4.420 nan 0.000 0.217 181 P C 1.267 178.603 177.300 0.060 0.000 1.158 181 P CA 1.257 64.394 63.100 0.063 0.000 0.887 181 P CB 0.229 31.953 31.700 0.042 0.000 0.792 182 E N -2.448 117.789 120.200 0.061 0.000 2.265 182 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 182 E C 1.114 177.532 176.600 -0.304 0.000 0.996 182 E CA 0.809 57.127 56.400 -0.136 0.000 0.832 182 E CB -0.357 29.170 29.700 -0.288 0.000 0.756 182 E HN 0.354 nan 8.360 nan 0.000 0.491 183 F N -0.400 119.645 119.950 0.157 0.000 2.706 183 F HA 0.090 4.616 4.527 -0.002 0.000 0.308 183 F C 0.686 176.626 175.800 0.233 0.000 1.095 183 F CA -0.520 57.608 58.000 0.213 0.000 1.244 183 F CB 0.555 39.648 39.000 0.156 0.000 1.063 183 F HN -0.197 nan 8.300 nan 0.000 0.582 184 V N -0.027 120.011 119.914 0.207 0.000 2.686 184 V HA 0.705 4.824 4.120 -0.001 0.000 0.295 184 V C 0.460 176.375 176.094 -0.297 0.000 1.055 184 V CA -1.455 60.853 62.300 0.013 0.000 1.050 184 V CB 0.351 32.130 31.823 -0.073 0.000 0.984 184 V HN 0.114 nan 8.190 nan 0.000 0.482 185 A N 4.918 127.421 122.820 -0.528 0.000 2.366 185 A HA 0.594 4.913 4.320 -0.001 0.000 0.249 185 A C -1.004 176.012 177.584 -0.946 0.000 1.084 185 A CA -1.175 50.111 52.037 -1.253 0.000 0.794 185 A CB -0.107 18.478 19.000 -0.693 0.000 1.034 185 A HN 0.782 nan 8.150 nan 0.000 0.491 186 P HA -0.221 nan 4.420 nan 0.000 0.216 186 P C 1.266 178.298 177.300 -0.445 0.000 1.150 186 P CA 1.739 64.441 63.100 -0.664 0.000 0.843 186 P CB 0.063 31.412 31.700 -0.585 0.000 0.787 187 E N 0.062 120.030 120.200 -0.387 0.000 2.153 187 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 187 E C 1.973 178.396 176.600 -0.296 0.000 0.988 187 E CA 1.164 57.405 56.400 -0.266 0.000 0.811 187 E CB -1.246 28.348 29.700 -0.177 0.000 0.746 187 E HN 0.296 nan 8.360 nan 0.000 0.466 188 I N 1.334 121.702 120.570 -0.338 0.000 2.202 188 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 188 I C 2.568 178.367 176.117 -0.530 0.000 1.091 188 I CA 0.832 61.911 61.300 -0.368 0.000 1.368 188 I CB -0.216 37.608 38.000 -0.292 0.000 1.058 188 I HN -0.066 nan 8.210 nan 0.000 0.410 189 V N 0.902 120.522 119.914 -0.489 0.000 2.407 189 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 189 V C 1.491 177.193 176.094 -0.654 0.000 1.055 189 V CA 1.676 63.669 62.300 -0.511 0.000 1.049 189 V CB -0.686 30.923 31.823 -0.357 0.000 0.662 189 V HN 0.477 nan 8.190 nan 0.000 0.455 190 N N -1.026 117.382 118.700 -0.487 0.000 2.235 190 N HA 0.100 4.839 4.740 -0.001 0.000 0.209 190 N C -0.310 175.134 175.510 -0.110 0.000 1.122 190 N CA -0.098 52.799 53.050 -0.255 0.000 0.845 190 N CB 0.333 38.730 38.487 -0.150 0.000 1.004 190 N HN 0.563 nan 8.380 nan 0.000 0.499 191 Y N 0.184 120.420 120.300 -0.106 0.000 3.234 191 Y HA -0.275 4.275 4.550 -0.001 0.000 0.207 191 Y C 0.136 175.983 175.900 -0.088 0.000 1.316 191 Y CA 0.311 58.353 58.100 -0.097 0.000 1.309 191 Y CB -2.624 35.788 38.460 -0.080 0.000 1.408 191 Y HN 0.130 nan 8.280 nan 0.000 0.544 192 E N 0.184 120.361 120.200 -0.038 0.000 2.239 192 E HA 0.482 4.832 4.350 -0.001 0.000 0.261 192 E C -2.246 174.324 176.600 -0.049 0.000 1.016 192 E CA -2.408 53.969 56.400 -0.038 0.000 0.882 192 E CB 0.704 30.367 29.700 -0.061 0.000 1.190 192 E HN -0.109 nan 8.360 nan 0.000 0.415 193 P HA -0.023 nan 4.420 nan 0.000 0.264 193 P C -0.977 176.307 177.300 -0.027 0.000 1.183 193 P CA 0.606 63.689 63.100 -0.028 0.000 0.763 193 P CB 0.342 32.032 31.700 -0.016 0.000 0.807 194 L N 2.140 123.355 121.223 -0.014 0.000 2.334 194 L HA 0.840 5.179 4.340 -0.001 0.000 0.272 194 L C 1.035 177.971 176.870 0.110 0.000 1.020 194 L CA -0.246 54.623 54.840 0.048 0.000 0.812 194 L CB 1.839 43.899 42.059 0.002 0.000 1.264 194 L HN 0.528 nan 8.230 nan 0.000 0.439 195 G N 0.428 109.314 108.800 0.143 0.000 2.753 195 G HA2 0.365 4.325 3.960 -0.001 0.000 0.303 195 G HA3 0.365 4.325 3.960 -0.001 0.000 0.303 195 G C 0.189 175.049 174.900 -0.067 0.000 1.242 195 G CA -0.719 44.409 45.100 0.047 0.000 0.810 195 G HN 0.454 nan 8.290 nan 0.000 0.515 196 L N 0.130 121.229 121.223 -0.206 0.000 2.275 196 L HA 0.017 4.357 4.340 -0.001 0.000 0.215 196 L C 2.570 179.337 176.870 -0.172 0.000 1.119 196 L CA 1.127 55.708 54.840 -0.431 0.000 0.790 196 L CB -0.296 41.341 42.059 -0.704 0.000 0.919 196 L HN 0.537 nan 8.230 nan 0.000 0.443 197 E N 0.760 120.934 120.200 -0.043 0.000 2.204 197 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 197 E C 2.321 178.993 176.600 0.120 0.000 0.990 197 E CA 1.129 57.562 56.400 0.055 0.000 0.821 197 E CB -0.295 29.435 29.700 0.050 0.000 0.750 197 E HN 0.453 nan 8.360 nan 0.000 0.477 198 A N 1.445 124.336 122.820 0.117 0.000 1.940 198 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 198 A C 1.621 179.346 177.584 0.235 0.000 1.176 198 A CA 1.859 54.005 52.037 0.182 0.000 0.631 198 A CB -0.474 18.702 19.000 0.294 0.000 0.814 198 A HN 0.100 nan 8.150 nan 0.000 0.446 199 D N -0.560 119.941 120.400 0.168 0.000 2.144 199 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 199 D C 1.975 178.398 176.300 0.205 0.000 0.984 199 D CA 1.181 55.295 54.000 0.190 0.000 0.834 199 D CB -0.258 40.681 40.800 0.233 0.000 0.955 199 D HN 0.289 nan 8.370 nan 0.000 0.465 200 M N -0.589 119.141 119.600 0.217 0.000 2.117 200 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 200 M C 2.150 178.548 176.300 0.164 0.000 1.065 200 M CA 0.781 56.179 55.300 0.163 0.000 1.114 200 M CB -1.324 31.361 32.600 0.142 0.000 1.361 200 M HN 0.323 nan 8.290 nan 0.000 0.408 201 W N 1.594 122.918 121.300 0.040 0.000 2.335 201 W HA -0.190 4.469 4.660 -0.001 0.000 0.311 201 W C 2.023 178.586 176.519 0.073 0.000 1.213 201 W CA 2.011 59.373 57.345 0.029 0.000 1.274 201 W CB -0.619 28.846 29.460 0.008 0.000 1.148 201 W HN 0.228 nan 8.180 nan 0.000 0.498 202 S N 1.287 117.224 115.700 0.394 0.000 2.383 202 S HA -0.207 4.263 4.470 -0.001 0.000 0.229 202 S C 1.831 176.557 174.600 0.210 0.000 1.030 202 S CA 1.729 60.141 58.200 0.353 0.000 1.002 202 S CB -0.545 62.859 63.200 0.341 0.000 0.829 202 S HN 0.289 nan 8.310 nan 0.000 0.467 203 I N 1.552 122.204 120.570 0.137 0.000 2.226 203 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 203 I C 2.704 178.885 176.117 0.106 0.000 1.100 203 I CA 1.140 62.514 61.300 0.123 0.000 1.374 203 I CB -0.865 37.204 38.000 0.115 0.000 1.057 203 I HN 0.373 nan 8.210 nan 0.000 0.413 204 G N 0.554 109.334 108.800 -0.034 0.000 2.440 204 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.218 204 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.218 204 G C 1.705 176.543 174.900 -0.103 0.000 1.154 204 G CA 0.985 46.007 45.100 -0.130 0.000 0.767 204 G HN 0.248 nan 8.290 nan 0.000 0.552 205 V N 1.207 121.034 119.914 -0.146 0.000 2.295 205 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 205 V C 2.794 178.974 176.094 0.144 0.000 1.049 205 V CA 1.692 63.946 62.300 -0.078 0.000 1.024 205 V CB -0.465 31.320 31.823 -0.062 0.000 0.648 205 V HN 0.398 nan 8.190 nan 0.000 0.447 206 I N 0.092 120.823 120.570 0.268 0.000 2.163 206 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 206 I C 2.571 178.831 176.117 0.237 0.000 1.085 206 I CA 2.055 63.526 61.300 0.285 0.000 1.347 206 I CB -0.714 37.412 38.000 0.210 0.000 1.044 206 I HN 0.336 nan 8.210 nan 0.000 0.408 207 T N -0.257 114.450 114.554 0.254 0.000 2.708 207 T HA -0.272 4.077 4.350 -0.001 0.000 0.266 207 T C 1.775 176.645 174.700 0.284 0.000 1.037 207 T CA 1.590 63.874 62.100 0.307 0.000 1.146 207 T CB -0.557 68.566 68.868 0.424 0.000 0.865 207 T HN 0.372 nan 8.240 nan 0.000 0.435 208 Y N 1.367 121.740 120.300 0.122 0.000 2.128 208 Y HA -0.177 4.372 4.550 -0.001 0.000 0.284 208 Y C 2.115 178.078 175.900 0.104 0.000 1.154 208 Y CA 1.234 59.425 58.100 0.152 0.000 1.149 208 Y CB -0.337 38.109 38.460 -0.023 0.000 0.976 208 Y HN 0.151 nan 8.280 nan 0.000 0.505 209 I N -0.274 120.480 120.570 0.307 0.000 2.226 209 I HA -0.348 3.822 4.170 -0.001 0.000 0.245 209 I C 2.243 178.400 176.117 0.066 0.000 1.100 209 I CA 1.207 62.604 61.300 0.161 0.000 1.374 209 I CB -0.421 37.678 38.000 0.165 0.000 1.057 209 I HN 0.280 nan 8.210 nan 0.000 0.413 210 L N 0.103 121.391 121.223 0.109 0.000 2.046 210 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 210 L C 2.433 179.334 176.870 0.051 0.000 1.077 210 L CA 1.407 56.300 54.840 0.088 0.000 0.747 210 L CB -0.467 41.683 42.059 0.153 0.000 0.896 210 L HN 0.297 nan 8.230 nan 0.000 0.432 211 L N -1.022 120.224 121.223 0.038 0.000 2.240 211 L HA -0.077 4.263 4.340 -0.001 0.000 0.211 211 L C 2.460 179.170 176.870 -0.268 0.000 1.106 211 L CA 1.199 56.011 54.840 -0.047 0.000 0.793 211 L CB -0.245 41.827 42.059 0.021 0.000 0.927 211 L HN 0.368 nan 8.230 nan 0.000 0.446 212 S N -1.993 113.489 115.700 -0.365 0.000 2.524 212 S HA 0.207 4.676 4.470 -0.001 0.000 0.222 212 S C 1.571 175.918 174.600 -0.422 0.000 1.040 212 S CA 0.447 58.300 58.200 -0.577 0.000 0.915 212 S CB 0.915 63.557 63.200 -0.931 0.000 0.831 212 S HN 0.379 nan 8.310 nan 0.000 0.492 213 G N 1.274 109.921 108.800 -0.255 0.000 2.168 213 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.263 213 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.263 213 G C 0.173 174.936 174.900 -0.228 0.000 0.977 213 G CA 0.232 45.213 45.100 -0.199 0.000 0.659 213 G HN 1.433 nan 8.290 nan 0.000 0.533 214 A N -0.685 121.955 122.820 -0.299 0.000 2.374 214 A HA 0.863 5.182 4.320 -0.001 0.000 0.317 214 A C 0.197 177.773 177.584 -0.014 0.000 1.094 214 A CA 0.574 52.473 52.037 -0.231 0.000 0.765 214 A CB 1.694 20.354 19.000 -0.567 0.000 1.268 214 A HN 1.433 nan 8.150 nan 0.000 0.438 215 S N 2.268 117.935 115.700 -0.055 0.000 2.452 215 S HA 0.450 4.919 4.470 -0.001 0.000 0.284 215 S C -1.207 173.207 174.600 -0.308 0.000 1.171 215 S CA -1.514 56.605 58.200 -0.136 0.000 1.064 215 S CB 0.653 63.789 63.200 -0.107 0.000 0.967 215 S HN 0.518 nan 8.310 nan 0.000 0.484 216 P HA -0.024 nan 4.420 nan 0.000 0.218 216 P C 0.480 177.246 177.300 -0.890 0.000 1.149 216 P CA 1.216 63.583 63.100 -1.222 0.000 0.817 216 P CB -0.009 30.394 31.700 -2.162 0.000 0.785 217 F N -1.552 118.240 119.950 -0.263 0.000 2.678 217 F HA 0.245 4.772 4.527 -0.001 0.000 0.305 217 F C 1.137 176.887 175.800 -0.082 0.000 1.090 217 F CA -0.814 57.110 58.000 -0.126 0.000 1.272 217 F CB -0.557 38.395 39.000 -0.079 0.000 1.060 217 F HN -0.208 nan 8.300 nan 0.000 0.576 218 L N 1.390 122.619 121.223 0.010 0.000 2.513 218 L HA 0.420 4.759 4.340 -0.001 0.000 0.272 218 L C 0.579 177.472 176.870 0.037 0.000 1.187 218 L CA 0.219 55.071 54.840 0.021 0.000 0.895 218 L CB -0.157 41.899 42.059 -0.005 0.000 1.147 218 L HN 0.152 nan 8.230 nan 0.000 0.483 219 G N 3.443 112.270 108.800 0.045 0.000 2.820 219 G HA2 0.294 4.253 3.960 -0.001 0.000 0.291 219 G HA3 0.294 4.253 3.960 -0.001 0.000 0.291 219 G C 0.225 175.147 174.900 0.037 0.000 1.323 219 G CA -0.324 44.802 45.100 0.042 0.000 1.055 219 G HN 0.713 nan 8.290 nan 0.000 0.520 220 E N -1.097 119.123 120.200 0.034 0.000 2.208 220 E HA -0.015 4.335 4.350 -0.001 0.000 0.193 220 E C 1.074 177.691 176.600 0.028 0.000 0.988 220 E CA 1.232 57.650 56.400 0.031 0.000 0.828 220 E CB 0.127 29.844 29.700 0.028 0.000 0.763 220 E HN 0.519 nan 8.360 nan 0.000 0.478 221 T N -3.061 111.509 114.554 0.027 0.000 2.924 221 T HA 0.193 4.543 4.350 -0.001 0.000 0.291 221 T C 0.600 175.314 174.700 0.024 0.000 1.045 221 T CA -0.768 61.346 62.100 0.024 0.000 1.015 221 T CB 2.299 71.179 68.868 0.020 0.000 1.103 221 T HN -0.230 nan 8.240 nan 0.000 0.496 222 K N 0.357 120.770 120.400 0.022 0.000 2.063 222 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 222 K C 2.314 178.922 176.600 0.013 0.000 1.048 222 K CA 2.325 58.624 56.287 0.020 0.000 0.928 222 K CB -1.145 31.366 32.500 0.018 0.000 0.713 222 K HN 0.850 nan 8.250 nan 0.000 0.442 223 Q N -0.182 119.626 119.800 0.013 0.000 2.124 223 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 223 Q C 2.283 178.289 176.000 0.010 0.000 0.977 223 Q CA 2.329 58.137 55.803 0.009 0.000 0.850 223 Q CB -0.193 28.552 28.738 0.011 0.000 0.901 223 Q HN 0.742 nan 8.270 nan 0.000 0.429 224 E N -0.981 119.230 120.200 0.018 0.000 2.072 224 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 224 E C 1.683 178.304 176.600 0.034 0.000 0.985 224 E CA 1.547 57.962 56.400 0.025 0.000 0.801 224 E CB 0.077 29.795 29.700 0.030 0.000 0.750 224 E HN 0.345 nan 8.360 nan 0.000 0.452 225 T N 1.621 116.196 114.554 0.035 0.000 2.684 225 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 225 T C 1.864 176.574 174.700 0.017 0.000 1.036 225 T CA 1.396 63.524 62.100 0.048 0.000 1.148 225 T CB -0.219 68.672 68.868 0.038 0.000 0.863 225 T HN 0.170 nan 8.240 nan 0.000 0.436 226 L N 0.599 121.812 121.223 -0.017 0.000 2.093 226 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 226 L C 2.913 179.740 176.870 -0.073 0.000 1.085 226 L CA 1.109 55.909 54.840 -0.067 0.000 0.755 226 L CB -1.080 40.940 42.059 -0.065 0.000 0.904 226 L HN 0.287 nan 8.230 nan 0.000 0.435 227 T N -0.477 114.059 114.554 -0.029 0.000 2.746 227 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 227 T C 1.728 176.426 174.700 -0.004 0.000 1.039 227 T CA 1.326 63.415 62.100 -0.019 0.000 1.142 227 T CB -0.235 68.635 68.868 0.003 0.000 0.866 227 T HN 0.297 nan 8.240 nan 0.000 0.444 228 N N 1.160 119.884 118.700 0.040 0.000 2.120 228 N HA 0.018 4.758 4.740 -0.001 0.000 0.188 228 N C 1.889 177.434 175.510 0.058 0.000 1.024 228 N CA 0.902 54.031 53.050 0.132 0.000 0.852 228 N CB -0.458 38.179 38.487 0.250 0.000 1.003 228 N HN 0.386 nan 8.380 nan 0.000 0.424 229 I N 0.247 120.716 120.570 -0.168 0.000 2.127 229 I HA -0.265 3.904 4.170 -0.001 0.000 0.241 229 I C 2.459 178.372 176.117 -0.340 0.000 1.075 229 I CA 1.088 62.073 61.300 -0.525 0.000 1.334 229 I CB -0.337 37.371 38.000 -0.486 0.000 1.040 229 I HN 0.097 nan 8.210 nan 0.000 0.405 230 S N 0.344 115.907 115.700 -0.228 0.000 2.399 230 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 230 S C 1.979 176.524 174.600 -0.091 0.000 1.022 230 S CA 1.318 59.407 58.200 -0.185 0.000 0.983 230 S CB -0.176 62.937 63.200 -0.145 0.000 0.803 230 S HN 0.470 nan 8.310 nan 0.000 0.480 231 A N 0.164 122.967 122.820 -0.029 0.000 2.208 231 A HA 0.415 4.734 4.320 -0.001 0.000 0.209 231 A C 1.074 178.718 177.584 0.100 0.000 1.161 231 A CA 0.584 52.638 52.037 0.030 0.000 0.782 231 A CB -0.400 18.625 19.000 0.042 0.000 0.816 231 A HN 0.946 nan 8.150 nan 0.000 0.477 232 V N 0.156 120.162 119.914 0.153 0.000 5.479 232 V HA -0.225 3.894 4.120 -0.001 0.000 0.289 232 V C 0.182 176.543 176.094 0.444 0.000 0.595 232 V CA 1.066 63.597 62.300 0.385 0.000 0.649 232 V CB -2.576 29.468 31.823 0.369 0.000 0.390 232 V HN 0.838 nan 8.190 nan 0.000 0.974 233 N N 2.162 121.114 118.700 0.419 0.000 2.555 233 N HA 0.490 5.229 4.740 -0.001 0.000 0.244 233 N C -0.649 175.023 175.510 0.270 0.000 1.114 233 N CA -0.282 52.921 53.050 0.254 0.000 0.963 233 N CB 0.238 38.826 38.487 0.168 0.000 1.276 233 N HN 0.784 nan 8.380 nan 0.000 0.510 234 Y N 0.096 120.346 120.300 -0.084 0.000 2.615 234 Y HA 0.672 5.221 4.550 -0.001 0.000 0.341 234 Y C -1.443 174.271 175.900 -0.308 0.000 1.089 234 Y CA -1.244 56.628 58.100 -0.380 0.000 1.049 234 Y CB 1.259 39.191 38.460 -0.880 0.000 1.296 234 Y HN 0.232 nan 8.280 nan 0.000 0.470 235 D N 0.379 120.576 120.400 -0.338 0.000 2.579 235 D HA 0.264 4.903 4.640 -0.001 0.000 0.257 235 D C -1.589 174.562 176.300 -0.248 0.000 1.176 235 D CA -0.795 52.956 54.000 -0.416 0.000 0.914 235 D CB 1.186 41.880 40.800 -0.176 0.000 1.431 235 D HN 0.449 nan 8.370 nan 0.000 0.454 236 F N 0.891 120.766 119.950 -0.125 0.000 2.606 236 F HA 0.175 4.701 4.527 -0.001 0.000 0.347 236 F C 0.982 176.835 175.800 0.087 0.000 1.207 236 F CA -0.788 57.014 58.000 -0.330 0.000 1.306 236 F CB -0.406 38.254 39.000 -0.566 0.000 1.657 236 F HN 0.171 nan 8.300 nan 0.000 0.606 237 D N 1.841 122.500 120.400 0.432 0.000 2.533 237 D HA -0.107 4.532 4.640 -0.001 0.000 0.236 237 D C 1.265 177.727 176.300 0.269 0.000 1.137 237 D CA 0.461 54.634 54.000 0.288 0.000 0.867 237 D CB 0.933 41.883 40.800 0.251 0.000 1.170 237 D HN 0.404 nan 8.370 nan 0.000 0.474 238 E N 2.845 123.111 120.200 0.109 0.000 2.338 238 E HA -0.199 4.151 4.350 -0.001 0.000 0.197 238 E C 1.411 177.978 176.600 -0.055 0.000 1.007 238 E CA 0.480 56.918 56.400 0.062 0.000 0.849 238 E CB 0.155 29.871 29.700 0.027 0.000 0.774 238 E HN 0.574 nan 8.360 nan 0.000 0.506 239 E N 0.240 120.313 120.200 -0.211 0.000 2.086 239 E HA -0.216 4.133 4.350 -0.001 0.000 0.200 239 E C 1.165 177.511 176.600 -0.422 0.000 1.012 239 E CA 1.659 57.800 56.400 -0.432 0.000 0.812 239 E CB -0.150 29.072 29.700 -0.795 0.000 0.743 239 E HN 0.369 nan 8.360 nan 0.000 0.453 240 Y N -2.776 117.479 120.300 -0.074 0.000 2.535 240 Y HA 0.270 4.819 4.550 -0.002 0.000 0.266 240 Y C 0.953 176.563 175.900 -0.483 0.000 1.088 240 Y CA -0.097 57.800 58.100 -0.338 0.000 1.285 240 Y CB 0.186 38.292 38.460 -0.589 0.000 1.166 240 Y HN -0.041 nan 8.280 nan 0.000 0.525 241 F N -0.356 119.646 119.950 0.086 0.000 2.668 241 F HA 0.190 4.717 4.527 0.000 0.000 0.301 241 F C 2.013 177.801 175.800 -0.020 0.000 1.106 241 F CA -0.174 57.836 58.000 0.017 0.000 1.289 241 F CB -0.047 38.973 39.000 0.033 0.000 1.006 241 F HN -0.017 nan 8.300 nan 0.000 0.535 242 S N -0.181 115.572 115.700 0.088 0.000 2.400 242 S HA -0.178 4.291 4.470 -0.001 0.000 0.232 242 S C 1.465 176.082 174.600 0.029 0.000 1.025 242 S CA 1.490 59.718 58.200 0.046 0.000 0.993 242 S CB -0.236 62.969 63.200 0.008 0.000 0.808 242 S HN 0.357 nan 8.310 nan 0.000 0.478 243 N N 1.016 119.729 118.700 0.021 0.000 2.205 243 N HA 0.160 4.899 4.740 -0.001 0.000 0.201 243 N C -0.528 174.992 175.510 0.018 0.000 1.128 243 N CA 0.200 53.258 53.050 0.013 0.000 0.867 243 N CB 0.552 39.041 38.487 0.004 0.000 0.996 243 N HN 0.382 nan 8.380 nan 0.000 0.503 244 T N 1.163 115.737 114.554 0.033 0.000 2.907 244 T HA 0.132 4.482 4.350 -0.001 0.000 0.298 244 T C 0.870 175.546 174.700 -0.041 0.000 1.017 244 T CA -0.366 61.745 62.100 0.019 0.000 1.118 244 T CB 1.028 69.955 68.868 0.098 0.000 0.948 244 T HN 0.185 nan 8.240 nan 0.000 0.531 245 S N 2.646 118.318 115.700 -0.046 0.000 2.579 245 S HA 0.098 4.567 4.470 -0.001 0.000 0.275 245 S C 1.177 175.691 174.600 -0.142 0.000 1.345 245 S CA -0.657 57.511 58.200 -0.054 0.000 1.031 245 S CB 0.705 63.919 63.200 0.023 0.000 0.892 245 S HN 0.625 nan 8.310 nan 0.000 0.529 246 E N 1.238 121.380 120.200 -0.096 0.000 2.204 246 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 246 E C 1.835 178.370 176.600 -0.108 0.000 0.989 246 E CA 0.729 57.058 56.400 -0.118 0.000 0.824 246 E CB -0.417 29.246 29.700 -0.060 0.000 0.756 246 E HN 0.707 nan 8.360 nan 0.000 0.477 247 L N 0.417 121.611 121.223 -0.048 0.000 2.046 247 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 247 L C 2.503 179.225 176.870 -0.246 0.000 1.077 247 L CA 1.243 56.104 54.840 0.034 0.000 0.747 247 L CB -0.476 41.713 42.059 0.216 0.000 0.896 247 L HN 0.082 nan 8.230 nan 0.000 0.432 248 A N -0.026 122.367 122.820 -0.711 0.000 1.902 248 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 248 A C 2.288 179.436 177.584 -0.726 0.000 1.181 248 A CA 1.642 52.841 52.037 -1.397 0.000 0.623 248 A CB -0.320 17.945 19.000 -1.224 0.000 0.818 248 A HN 0.321 nan 8.150 nan 0.000 0.443 249 K N -0.638 119.422 120.400 -0.567 0.000 2.097 249 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 249 K C 1.791 178.257 176.600 -0.223 0.000 1.049 249 K CA 1.530 57.435 56.287 -0.636 0.000 0.933 249 K CB -0.236 31.747 32.500 -0.862 0.000 0.717 249 K HN 0.608 nan 8.250 nan 0.000 0.442 250 D N 0.285 120.620 120.400 -0.109 0.000 2.117 250 D HA -0.193 4.447 4.640 -0.001 0.000 0.197 250 D C 1.684 178.030 176.300 0.078 0.000 0.987 250 D CA 0.876 54.918 54.000 0.070 0.000 0.829 250 D CB -0.022 40.893 40.800 0.191 0.000 0.961 250 D HN 0.131 nan 8.370 nan 0.000 0.460 251 F N 0.713 120.510 119.950 -0.255 0.000 2.069 251 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 251 F C 1.984 177.668 175.800 -0.192 0.000 1.113 251 F CA 1.490 59.213 58.000 -0.461 0.000 1.214 251 F CB -0.238 38.421 39.000 -0.568 0.000 0.978 251 F HN 0.006 nan 8.300 nan 0.000 0.474 252 I N -0.025 120.542 120.570 -0.004 0.000 2.179 252 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 252 I C 2.647 178.765 176.117 0.001 0.000 1.088 252 I CA 1.479 62.788 61.300 0.014 0.000 1.357 252 I CB -0.571 37.554 38.000 0.209 0.000 1.051 252 I HN 0.091 nan 8.210 nan 0.000 0.409 253 R N 1.209 121.802 120.500 0.154 0.000 2.120 253 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 253 R C 2.203 178.544 176.300 0.068 0.000 1.123 253 R CA 1.325 57.540 56.100 0.191 0.000 0.975 253 R CB -0.046 30.401 30.300 0.245 0.000 0.866 253 R HN 0.299 nan 8.270 nan 0.000 0.446 254 R N -0.259 120.239 120.500 -0.004 0.000 2.307 254 R HA 0.045 4.384 4.340 -0.001 0.000 0.199 254 R C 1.719 177.975 176.300 -0.073 0.000 1.000 254 R CA 0.413 56.503 56.100 -0.017 0.000 1.023 254 R CB 0.202 30.506 30.300 0.007 0.000 0.908 254 R HN 0.274 nan 8.270 nan 0.000 0.473 255 L N -0.273 120.856 121.223 -0.156 0.000 2.362 255 L HA 0.111 4.450 4.340 -0.001 0.000 0.204 255 L C 0.873 177.655 176.870 -0.146 0.000 1.060 255 L CA 0.261 55.001 54.840 -0.166 0.000 0.827 255 L CB 0.171 42.055 42.059 -0.291 0.000 1.027 255 L HN 0.077 nan 8.230 nan 0.000 0.474 256 L N 1.899 122.958 121.223 -0.272 0.000 2.583 256 L HA 0.193 4.533 4.340 -0.001 0.000 0.239 256 L C -0.831 176.066 176.870 0.045 0.000 1.347 256 L CA -0.267 54.276 54.840 -0.494 0.000 1.246 256 L CB -0.181 41.397 42.059 -0.803 0.000 1.496 256 L HN -0.048 nan 8.230 nan 0.000 0.413 257 V N 0.713 120.788 119.914 0.269 0.000 2.495 257 V HA 0.150 4.270 4.120 -0.001 0.000 0.298 257 V C 1.036 177.342 176.094 0.354 0.000 1.031 257 V CA -0.742 61.728 62.300 0.283 0.000 0.871 257 V CB 2.380 34.300 31.823 0.161 0.000 0.988 257 V HN 0.439 nan 8.190 nan 0.000 0.432 258 K N 2.137 122.678 120.400 0.236 0.000 2.025 258 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 258 K C 0.809 177.423 176.600 0.023 0.000 1.049 258 K CA 1.252 57.593 56.287 0.089 0.000 0.933 258 K CB 0.098 32.623 32.500 0.042 0.000 0.714 258 K HN 0.781 nan 8.250 nan 0.000 0.438 259 D N 0.708 121.137 120.400 0.047 0.000 2.339 259 D HA 0.033 4.672 4.640 -0.001 0.000 0.256 259 D C -1.824 174.500 176.300 0.040 0.000 1.214 259 D CA -2.322 51.693 54.000 0.025 0.000 0.877 259 D CB 1.514 42.331 40.800 0.030 0.000 1.111 259 D HN 0.029 nan 8.370 nan 0.000 0.478 260 P HA -0.132 nan 4.420 nan 0.000 0.220 260 P C 0.818 178.142 177.300 0.040 0.000 1.148 260 P CA 1.084 64.205 63.100 0.035 0.000 0.803 260 P CB 0.262 31.967 31.700 0.009 0.000 0.782 261 K N -0.281 120.136 120.400 0.029 0.000 2.283 261 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 261 K C 2.107 178.730 176.600 0.038 0.000 1.048 261 K CA 0.843 57.147 56.287 0.028 0.000 0.948 261 K CB -0.138 32.374 32.500 0.020 0.000 0.742 261 K HN 0.158 nan 8.250 nan 0.000 0.458 262 R N 0.417 120.945 120.500 0.047 0.000 2.280 262 R HA 0.091 4.430 4.340 -0.001 0.000 0.195 262 R C 0.725 177.062 176.300 0.062 0.000 0.935 262 R CA -0.126 56.005 56.100 0.053 0.000 1.033 262 R CB 0.279 30.612 30.300 0.055 0.000 0.964 262 R HN 0.017 nan 8.270 nan 0.000 0.489 263 R N 1.123 121.665 120.500 0.071 0.000 2.594 263 R HA 0.141 4.481 4.340 -0.001 0.000 0.272 263 R C 0.062 176.395 176.300 0.056 0.000 1.074 263 R CA -0.083 56.061 56.100 0.073 0.000 1.105 263 R CB 0.625 30.988 30.300 0.107 0.000 1.008 263 R HN -0.049 nan 8.270 nan 0.000 0.472 264 M N 2.483 122.102 119.600 0.032 0.000 2.250 264 M HA -0.032 4.448 4.480 -0.001 0.000 0.337 264 M C 0.782 177.117 176.300 0.058 0.000 1.161 264 M CA 0.648 55.970 55.300 0.036 0.000 1.088 264 M CB 0.611 33.209 32.600 -0.003 0.000 1.639 264 M HN 0.719 nan 8.290 nan 0.000 0.447 265 T N -0.455 114.148 114.554 0.082 0.000 2.816 265 T HA 0.202 4.552 4.350 -0.001 0.000 0.282 265 T C 0.950 175.732 174.700 0.138 0.000 0.993 265 T CA -0.900 61.266 62.100 0.111 0.000 0.994 265 T CB 0.961 69.891 68.868 0.103 0.000 1.025 265 T HN 0.597 nan 8.240 nan 0.000 0.529 266 I N 1.335 122.017 120.570 0.187 0.000 2.226 266 I HA 0.007 4.176 4.170 -0.001 0.000 0.245 266 I C 2.582 178.825 176.117 0.209 0.000 1.100 266 I CA 1.789 63.198 61.300 0.181 0.000 1.374 266 I CB -1.233 36.860 38.000 0.154 0.000 1.057 266 I HN 0.870 nan 8.210 nan 0.000 0.413 267 A N -0.468 122.486 122.820 0.222 0.000 1.902 267 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 267 A C 2.235 179.916 177.584 0.162 0.000 1.181 267 A CA 1.912 54.077 52.037 0.213 0.000 0.623 267 A CB -0.755 18.358 19.000 0.189 0.000 0.818 267 A HN 0.613 nan 8.150 nan 0.000 0.443 268 Q N -0.249 119.641 119.800 0.149 0.000 2.124 268 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 268 Q C 2.391 178.516 176.000 0.208 0.000 0.977 268 Q CA 1.698 57.592 55.803 0.151 0.000 0.850 268 Q CB -0.194 28.619 28.738 0.125 0.000 0.901 268 Q HN 0.650 nan 8.270 nan 0.000 0.429 269 S N 0.831 116.652 115.700 0.201 0.000 2.383 269 S HA -0.066 4.403 4.470 -0.001 0.000 0.227 269 S C 1.843 176.668 174.600 0.375 0.000 1.026 269 S CA 0.801 59.178 58.200 0.295 0.000 0.981 269 S CB -0.092 63.228 63.200 0.200 0.000 0.818 269 S HN 0.274 nan 8.310 nan 0.000 0.472 270 L N 1.003 122.366 121.223 0.234 0.000 2.291 270 L HA -0.004 4.335 4.340 -0.001 0.000 0.214 270 L C 2.165 179.122 176.870 0.145 0.000 1.120 270 L CA 1.007 55.941 54.840 0.156 0.000 0.799 270 L CB -0.276 41.820 42.059 0.062 0.000 0.925 270 L HN 0.310 nan 8.230 nan 0.000 0.446 271 E N -1.891 118.411 120.200 0.171 0.000 2.474 271 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 271 E C 0.526 177.226 176.600 0.166 0.000 1.041 271 E CA -0.203 56.276 56.400 0.131 0.000 0.874 271 E CB 0.196 29.960 29.700 0.106 0.000 0.914 271 E HN 0.341 nan 8.360 nan 0.000 0.498 272 H N 0.538 119.718 119.070 0.183 0.000 2.848 272 H HA 0.055 4.611 4.556 -0.001 0.000 0.341 272 H C 0.892 176.332 175.328 0.188 0.000 1.060 272 H CA 0.434 56.624 56.048 0.237 0.000 1.444 272 H CB 1.345 31.378 29.762 0.450 0.000 1.446 272 H HN -0.051 nan 8.280 nan 0.000 0.583 273 S N 3.834 119.484 115.700 -0.084 0.000 2.419 273 S HA -0.179 4.290 4.470 -0.001 0.000 0.235 273 S C 1.702 176.459 174.600 0.260 0.000 1.019 273 S CA 1.025 59.260 58.200 0.058 0.000 0.982 273 S CB -0.238 62.942 63.200 -0.034 0.000 0.789 273 S HN 0.781 nan 8.310 nan 0.000 0.490 274 W N 2.248 123.770 121.300 0.370 0.000 2.381 274 W HA -0.021 4.638 4.660 -0.002 0.000 0.301 274 W C 1.570 178.083 176.519 -0.010 0.000 1.205 274 W CA 0.651 58.087 57.345 0.152 0.000 1.285 274 W CB -0.358 29.146 29.460 0.073 0.000 1.133 274 W HN 0.138 nan 8.180 nan 0.000 0.521 275 I N 0.827 121.381 120.570 -0.027 0.000 2.315 275 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 275 I C 2.012 178.018 176.117 -0.185 0.000 1.117 275 I CA 1.518 62.656 61.300 -0.271 0.000 1.404 275 I CB -1.321 36.621 38.000 -0.097 0.000 1.071 275 I HN 0.031 nan 8.210 nan 0.000 0.419 276 K N 0.833 121.202 120.400 -0.051 0.000 2.366 276 K HA 0.076 4.395 4.320 -0.001 0.000 0.198 276 K C 2.105 178.666 176.600 -0.066 0.000 1.044 276 K CA 0.828 57.087 56.287 -0.046 0.000 0.973 276 K CB 0.101 32.602 32.500 0.001 0.000 0.767 276 K HN 0.205 nan 8.250 nan 0.000 0.475 277 A N 2.181 124.954 122.820 -0.078 0.000 1.908 277 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 277 A C 2.673 180.209 177.584 -0.080 0.000 1.181 277 A CA 2.173 54.178 52.037 -0.053 0.000 0.627 277 A CB -1.093 17.894 19.000 -0.021 0.000 0.818 277 A HN 0.262 nan 8.150 nan 0.000 0.445 278 I N -0.812 119.676 120.570 -0.138 0.000 2.394 278 I HA 0.023 4.192 4.170 -0.001 0.000 0.251 278 I C 2.852 178.914 176.117 -0.090 0.000 1.136 278 I CA 2.622 63.848 61.300 -0.122 0.000 1.425 278 I CB -2.205 35.693 38.000 -0.171 0.000 1.079 278 I HN 0.666 nan 8.210 nan 0.000 0.425 279 R N 0.306 120.754 120.500 -0.088 0.000 2.115 279 R HA -0.026 4.314 4.340 -0.001 0.000 0.226 279 R C 2.409 178.682 176.300 -0.045 0.000 1.100 279 R CA 1.313 57.375 56.100 -0.064 0.000 0.980 279 R CB -1.123 29.141 30.300 -0.060 0.000 0.875 279 R HN 0.797 nan 8.270 nan 0.000 0.445 280 R N -0.478 119.998 120.500 -0.039 0.000 2.119 280 R HA 0.078 4.417 4.340 -0.001 0.000 0.222 280 R C 1.749 178.036 176.300 -0.022 0.000 1.088 280 R CA 0.908 56.993 56.100 -0.025 0.000 0.984 280 R CB -0.166 30.124 30.300 -0.016 0.000 0.884 280 R HN 0.527 nan 8.270 nan 0.000 0.447 281 R N 1.203 121.688 120.500 -0.026 0.000 2.543 281 R HA 0.175 4.514 4.340 -0.001 0.000 0.268 281 R C 0.406 176.691 176.300 -0.023 0.000 1.067 281 R CA -0.326 55.761 56.100 -0.021 0.000 1.142 281 R CB -0.120 30.168 30.300 -0.020 0.000 1.110 281 R HN 0.082 nan 8.270 nan 0.000 0.549 282 N N -0.786 117.903 118.700 -0.018 0.000 2.322 282 N HA 0.022 4.761 4.740 -0.001 0.000 0.186 282 N C 0.975 176.473 175.510 -0.020 0.000 1.037 282 N CA 1.971 55.010 53.050 -0.020 0.000 0.869 282 N CB -0.027 38.451 38.487 -0.015 0.000 1.036 282 N HN 0.645 nan 8.380 nan 0.000 0.439 283 V N 0.000 119.904 119.914 -0.016 0.000 2.409 283 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 283 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 283 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 283 V HN 0.000 nan 8.190 nan 0.000 0.556